1 Chemistry at HARvard Macromolecular Mechanics (CHARMM) - Developmental Version 33b1 August 15, 2006 Copyright(c) 1984-2001 President and Fellows of Harvard College All Rights Reserved Current operating system: Linux-2.6.18-371.el5(x86_64)@korgpil.bccs.ui Created on 4/18/14 at 12:37:43 by user: venken Maximum number of ATOMS: 360720, and RESidues: 120240 Current HEAP size: 10240000, and STACK size: 10000000 RDTITL> *FILE RDTITL> * CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> set 1 ../lib Parameter: 1 <- "../LIB" CHARMM> ! pdb or pdb.crd file name CHARMM> set 4 mini_helix_allh_final Parameter: 4 <- "MINI_HELIX_ALLH_FINAL" CHARMM> ! file name CHARMM> set 2 helix_5_zwit Parameter: 2 <- "HELIX_5_ZWIT" CHARMM> ! number of steps CHARMM> set 3 1500000 Parameter: 3 <- "1500000" CHARMM> CHARMM> open read unit 11 card name @1/toph19_eef1.1.inp Parameter: 1 -> "../LIB" VOPEN> Attempting to open::../lib/toph19_eef1.1.inp:: OPNLGU> Unit 11 opened for READONLY access to ../lib/toph19_eef1.1.inp CHARMM> read rtf card unit 11 MAINIO> Residue topology file being read from unit 11. TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19 TITLE> * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL TITLE> * THIS DIFFERS FROM TOPH19_EEF1.INP IN: TITLE> * SCALED DOWN PARTIAL CHARGE DISTRIBUTIONS OF PSEUDO-IONIC AND TITLE> * POLAR SIDECHAINS, CTER, NTER TITLE> * INCLUDES (DE-)PROTONATED IONIC SIDECHAINS, PSEUDO-IONIC HIS AND AIB TITLE> * IN TYR CZ IS NOW TYPE CR TITLE> * THIS IS WORK IN PROGRESS. NO EXTENSIVE TESTS HAVE BEEN MADE. TITLE> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> open read unit 12 card name @1/param19_eef1.1.inp Parameter: 1 -> "../LIB" VOPEN> Attempting to open::../lib/param19_eef1.1.inp:: OPNLGU> Unit 12 opened for READONLY access to ../lib/param19_eef1.1.inp CHARMM> read para card unit 12 PARAMETER FILE BEING READ FROM UNIT 12 TITLE> * - PARAMETER FILE PARAM19 * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 TITLE> * PARRDR> NOTE: atom type "CR " is removed from previous group PARRDR> NOTE: atom type "OC " is removed from previous group PARRDR> NOTE: atom type "OT " is removed from previous group PARRDR> NOTE: atom type "OH2 " is removed from previous group PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> open read unit 12 card name ../coor/@4.crd Parameter: 4 -> "MINI_HELIX_ALLH_FINAL" VOPEN> Attempting to open::../coor/mini_helix_allh_final.crd:: OPNLGU> Unit 12 opened for READONLY access to ../coor/mini_helix_allh_final.crd CHARMM> read sequ coor unit 12 MAINIO> Sequence information being read from unit 12. TITLE> * HUMAN PHOSPHOLIPID SCRAMBLASE 1 FROM HUMAN_PLSCR1_B99990001.PDB TITLE> * DATE: 4/15/14 16:42: 1 CREATED BY USER: VENKEN TITLE> * RESIDUE SEQUENCE -- 249 RESIDUES GLY SER GLU PRO ALA VAL TYR PHE LYS GLU GLN PHE LEU ASP GLY ASP GLY TRP THR SER ARG TRP ILE GLU SER LYS HIS LYS SER ASP PHE GLY LYS PHE VAL LEU SER SER GLY LYS PHE TYR GLY ASP GLU GLU LYS ASP LYS GLY LEU GLN THR SER GLN ASP ALA ARG PHE TYR ALA LEU SER ALA SER PHE GLU PRO PHE SER ASN LYS GLY GLN THR LEU VAL VAL GLN PHE THR VAL LYS HIS GLU GLN ASN ILE ASP CYS GLY GLY GLY TYR VAL LYS LEU PHE PRO ASN SER LEU ASP GLN THR ASP MET HIS GLY ASP SER GLU TYR ASN ILE MET PHE GLY PRO ASP ILE CYS GLY PRO GLY THR LYS LYS VAL HIS VAL ILE PHE ASN TYR LYS GLY LYS ASN VAL LEU ILE ASN LYS ASP ILE ARG CYS LYS ASP ASP GLU PHE THR HIS LEU TYR THR LEU ILE VAL ARG PRO ASP ASN THR TYR GLU VAL LYS ILE ASP ASN SER GLN VAL GLU SER GLY SER LEU GLU ASP ASP TRP ASP PHE PRO SER ILE TYR ALA TYR ASP ASN PHE GLY VAL LEU GLY LEU ASP LEU TRP GLN VAL LYS SER GLY THR ILE PHE ASP ASN PHE LEU ILE THR ASN ASP GLU ALA TYR ALA GLU GLU PHE GLY ASN GLU THR TRP GLY VAL THR LYS ALA ALA GLU LYS GLN MET LYS ASP LYS GLN ASP GLU GLU ***** Message from SEQRDR ***** THE SYSTEM CONTAINS 82 TITRATABLE GROUPS THE USER MUST PREDETERMINE THE PROTONATION STATE THROUGH THE SEQUENCE AND RTF HIS - 5 ASP - 25 GLU - 19 LYS - 22 TYR - 11 CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> gene prot first nter last cter setu THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE THE PATCH 'CTER' WILL BE USED FOR THE LAST RESIDUE GENPSF> Segment 1 has been generated. Its identifier is PROT. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 1 Number of residues = 249 Number of atoms = 2434 Number of groups = 930 Number of bonds = 2484 Number of angles = 3560 Number of dihedrals = 1406 Number of impropers = 1193 Number of cross-terms = 0 Number of HB acceptors = 408 Number of HB donors = 429 Number of NB exclusions = 267 Total charge = -0.00000 CHARMM> CHARMM> patch disu prot 90 prot 122 PATCH: Check angles and dihedrals autogenerated. PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 1 Number of residues = 249 Number of atoms = 2434 Number of groups = 930 Number of bonds = 2485 Number of angles = 3562 Number of dihedrals = 1409 Number of impropers = 1193 Number of cross-terms = 0 Number of HB acceptors = 408 Number of HB donors = 429 Number of NB exclusions = 267 Total charge = -0.00000 CHARMM> !patch disu prot 28 prot 111 CHARMM> !patch disu prot 61 prot 77 CHARMM> !patch disu prot 73 prot 91 CHARMM> CHARMM> CHARMM> CHARMM> open read unit 12 card name ../coor/@4.crd Parameter: 4 -> "MINI_HELIX_ALLH_FINAL" VOPEN> Attempting to open::../coor/mini_helix_allh_final.crd:: OPNLGU> Unit 12 opened for READONLY access to ../coor/mini_helix_allh_final.crd CHARMM> read coor card unit 12 SPATIAL COORDINATES BEING READ FROM UNIT 12 TITLE> * HUMAN PHOSPHOLIPID SCRAMBLASE 1 FROM HUMAN_PLSCR1_B99990001.PDB TITLE> * DATE: 4/15/14 16:42: 1 CREATED BY USER: VENKEN TITLE> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> ic param CHARMM> ic build CHARMM> coor init sele type H* end SELRPN> 429 atoms have been selected out of 2434 SELECTED COORDINATES INITIALIZED IN THE MAIN SET. CHARMM> hbuild PRNHBD: CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included All hydrogen bonds for each hydrogen will be found Hydrogen bonds between excluded atoms will be kept NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 16.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 15.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.400 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 6199 exclusions and 4205 interactions(1-4) found 2384 group exclusions. CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included dihedral PHI STePs for spin = 10.0000 cutoff for water acceptor search CUTWat= 7.5000 Place: H , , , constructed for donor PROT 2 SER N . Place: H , , , constructed for donor PROT 3 GLU N . Place: H , , , constructed for donor PROT 5 ALA N . Place: H , , , constructed for donor PROT 6 VAL N . Place: H , , , constructed for donor PROT 7 TYR N . Place: H , , , constructed for donor PROT 8 PHE N . Place: H , , , constructed for donor PROT 9 LYS N . Place: H , , , constructed for donor PROT 10 GLU N . Place: H , , , constructed for donor PROT 11 GLN N . Place: H , , , constructed for donor PROT 12 PHE N . Place: H , , , constructed for donor PROT 13 LEU N . Place: H , , , constructed for donor PROT 14 ASP N . Place: H , , , constructed for donor PROT 15 GLY N . Place: H , , , constructed for donor PROT 16 ASP N . Place: H , , , constructed for donor PROT 17 GLY N . Place: H , , , constructed for donor PROT 18 TRP N . Place: HE1 , , , constructed for donor PROT 18 TRP NE1 . Place: H , , , constructed for donor PROT 19 THR N . Place: H , , , constructed for donor PROT 20 SER N . Place: H , , , constructed for donor PROT 21 ARG N . Place: HE , , , constructed for donor PROT 21 ARG NE . Place: H , , , constructed for donor PROT 22 TRP N . Place: HE1 , , , constructed for donor PROT 22 TRP NE1 . Place: H , , , constructed for donor PROT 23 ILE N . Place: H , , , constructed for donor PROT 24 GLU N . Place: H , , , constructed for donor PROT 25 SER N . Place: H , , , constructed for donor PROT 26 LYS N . Place: H , , , constructed for donor PROT 27 HIS N . Place: HD1 , , , constructed for donor PROT 27 HIS ND1 . Place: H , , , constructed for donor PROT 28 LYS N . Place: H , , , constructed for donor PROT 29 SER N . Place: H , , , constructed for donor PROT 30 ASP N . Place: H , , , constructed for donor PROT 31 PHE N . Place: H , , , constructed for donor PROT 32 GLY N . Place: H , , , constructed for donor PROT 33 LYS N . Place: H , , , constructed for donor PROT 34 PHE N . Place: H , , , constructed for donor PROT 35 VAL N . Place: H , , , constructed for donor PROT 36 LEU N . Place: H , , , constructed for donor PROT 37 SER N . Place: H , , , constructed for donor PROT 38 SER N . Place: H , , , constructed for donor PROT 39 GLY N . Place: H , , , constructed for donor PROT 40 LYS N . Place: H , , , constructed for donor PROT 41 PHE N . Place: H , , , constructed for donor PROT 42 TYR N . Place: H , , , constructed for donor PROT 43 GLY N . Place: H , , , constructed for donor PROT 44 ASP N . Place: H , , , constructed for donor PROT 45 GLU N . Place: H , , , constructed for donor PROT 46 GLU N . Place: H , , , constructed for donor PROT 47 LYS N . Place: H , , , constructed for donor PROT 48 ASP N . Place: H , , , constructed for donor PROT 49 LYS N . Place: H , , , constructed for donor PROT 50 GLY N . Place: H , , , constructed for donor PROT 51 LEU N . Place: H , , , constructed for donor PROT 52 GLN N . Place: H , , , constructed for donor PROT 53 THR N . Place: H , , , constructed for donor PROT 54 SER N . Place: H , , , constructed for donor PROT 55 GLN N . Place: H , , , constructed for donor PROT 56 ASP N . Place: H , , , constructed for donor PROT 57 ALA N . Place: H , , , constructed for donor PROT 58 ARG N . Place: HE , , , constructed for donor PROT 58 ARG NE . Place: H , , , constructed for donor PROT 59 PHE N . Place: H , , , constructed for donor PROT 60 TYR N . Place: H , , , constructed for donor PROT 61 ALA N . Place: H , , , constructed for donor PROT 62 LEU N . Place: H , , , constructed for donor PROT 63 SER N . Place: H , , , constructed for donor PROT 64 ALA N . Place: H , , , constructed for donor PROT 65 SER N . Place: H , , , constructed for donor PROT 66 PHE N . Place: H , , , constructed for donor PROT 67 GLU N . Place: H , , , constructed for donor PROT 69 PHE N . Place: H , , , constructed for donor PROT 70 SER N . Place: H , , , constructed for donor PROT 71 ASN N . Place: H , , , constructed for donor PROT 72 LYS N . Place: H , , , constructed for donor PROT 73 GLY N . Place: H , , , constructed for donor PROT 74 GLN N . Place: H , , , constructed for donor PROT 75 THR N . Place: H , , , constructed for donor PROT 76 LEU N . Place: H , , , constructed for donor PROT 77 VAL N . Place: H , , , constructed for donor PROT 78 VAL N . Place: H , , , constructed for donor PROT 79 GLN N . Place: H , , , constructed for donor PROT 80 PHE N . Place: H , , , constructed for donor PROT 81 THR N . Place: H , , , constructed for donor PROT 82 VAL N . Place: H , , , constructed for donor PROT 83 LYS N . Place: H , , , constructed for donor PROT 84 HIS N . Place: HD1 , , , constructed for donor PROT 84 HIS ND1 . Place: H , , , constructed for donor PROT 85 GLU N . Place: H , , , constructed for donor PROT 86 GLN N . Place: H , , , constructed for donor PROT 87 ASN N . Place: H , , , constructed for donor PROT 88 ILE N . Place: H , , , constructed for donor PROT 89 ASP N . Place: H , , , constructed for donor PROT 90 CYS N . Place: H , , , constructed for donor PROT 91 GLY N . Place: H , , , constructed for donor PROT 92 GLY N . Place: H , , , constructed for donor PROT 93 GLY N . Place: H , , , constructed for donor PROT 94 TYR N . Place: H , , , constructed for donor PROT 95 VAL N . Place: H , , , constructed for donor PROT 96 LYS N . Place: H , , , constructed for donor PROT 97 LEU N . Place: H , , , constructed for donor PROT 98 PHE N . Place: H , , , constructed for donor PROT 100 ASN N . Place: H , , , constructed for donor PROT 101 SER N . Place: H , , , constructed for donor PROT 102 LEU N . Place: H , , , constructed for donor PROT 103 ASP N . Place: H , , , constructed for donor PROT 104 GLN N . Place: H , , , constructed for donor PROT 105 THR N . Place: H , , , constructed for donor PROT 106 ASP N . Place: H , , , constructed for donor PROT 107 MET N . Place: H , , , constructed for donor PROT 108 HIS N . Place: HD1 , , , constructed for donor PROT 108 HIS ND1 . Place: H , , , constructed for donor PROT 109 GLY N . Place: H , , , constructed for donor PROT 110 ASP N . Place: H , , , constructed for donor PROT 111 SER N . Place: H , , , constructed for donor PROT 112 GLU N . Place: H , , , constructed for donor PROT 113 TYR N . Place: H , , , constructed for donor PROT 114 ASN N . Place: H , , , constructed for donor PROT 115 ILE N . Place: H , , , constructed for donor PROT 116 MET N . Place: H , , , constructed for donor PROT 117 PHE N . Place: H , , , constructed for donor PROT 118 GLY N . Place: H , , , constructed for donor PROT 120 ASP N . Place: H , , , constructed for donor PROT 121 ILE N . Place: H , , , constructed for donor PROT 122 CYS N . Place: H , , , constructed for donor PROT 123 GLY N . Place: H , , , constructed for donor PROT 125 GLY N . Place: H , , , constructed for donor PROT 126 THR N . Place: H , , , constructed for donor PROT 127 LYS N . Place: H , , , constructed for donor PROT 128 LYS N . Place: H , , , constructed for donor PROT 129 VAL N . Place: H , , , constructed for donor PROT 130 HIS N . Place: HD1 , , , constructed for donor PROT 130 HIS ND1 . Place: H , , , constructed for donor PROT 131 VAL N . Place: H , , , constructed for donor PROT 132 ILE N . Place: H , , , constructed for donor PROT 133 PHE N . Place: H , , , constructed for donor PROT 134 ASN N . Place: H , , , constructed for donor PROT 135 TYR N . Place: H , , , constructed for donor PROT 136 LYS N . Place: H , , , constructed for donor PROT 137 GLY N . Place: H , , , constructed for donor PROT 138 LYS N . Place: H , , , constructed for donor PROT 139 ASN N . Place: H , , , constructed for donor PROT 140 VAL N . Place: H , , , constructed for donor PROT 141 LEU N . Place: H , , , constructed for donor PROT 142 ILE N . Place: H , , , constructed for donor PROT 143 ASN N . Place: H , , , constructed for donor PROT 144 LYS N . Place: H , , , constructed for donor PROT 145 ASP N . Place: H , , , constructed for donor PROT 146 ILE N . Place: H , , , constructed for donor PROT 147 ARG N . Place: HE , , , constructed for donor PROT 147 ARG NE . Place: H , , , constructed for donor PROT 148 CYS N . Place: H , , , constructed for donor PROT 149 LYS N . Place: H , , , constructed for donor PROT 150 ASP N . Place: H , , , constructed for donor PROT 151 ASP N . Place: H , , , constructed for donor PROT 152 GLU N . Place: H , , , constructed for donor PROT 153 PHE N . Place: H , , , constructed for donor PROT 154 THR N . Place: H , , , constructed for donor PROT 155 HIS N . Place: HD1 , , , constructed for donor PROT 155 HIS ND1 . Place: H , , , constructed for donor PROT 156 LEU N . Place: H , , , constructed for donor PROT 157 TYR N . Place: H , , , constructed for donor PROT 158 THR N . Place: H , , , constructed for donor PROT 159 LEU N . Place: H , , , constructed for donor PROT 160 ILE N . Place: H , , , constructed for donor PROT 161 VAL N . Place: H , , , constructed for donor PROT 162 ARG N . Place: HE , , , constructed for donor PROT 162 ARG NE . Place: H , , , constructed for donor PROT 164 ASP N . Place: H , , , constructed for donor PROT 165 ASN N . Place: H , , , constructed for donor PROT 166 THR N . Place: H , , , constructed for donor PROT 167 TYR N . Place: H , , , constructed for donor PROT 168 GLU N . Place: H , , , constructed for donor PROT 169 VAL N . Place: H , , , constructed for donor PROT 170 LYS N . Place: H , , , constructed for donor PROT 171 ILE N . Place: H , , , constructed for donor PROT 172 ASP N . Place: H , , , constructed for donor PROT 173 ASN N . Place: H , , , constructed for donor PROT 174 SER N . Place: H , , , constructed for donor PROT 175 GLN N . Place: H , , , constructed for donor PROT 176 VAL N . Place: H , , , constructed for donor PROT 177 GLU N . Place: H , , , constructed for donor PROT 178 SER N . Place: H , , , constructed for donor PROT 179 GLY N . Place: H , , , constructed for donor PROT 180 SER N . Place: H , , , constructed for donor PROT 181 LEU N . Place: H , , , constructed for donor PROT 182 GLU N . Place: H , , , constructed for donor PROT 183 ASP N . Place: H , , , constructed for donor PROT 184 ASP N . Place: H , , , constructed for donor PROT 185 TRP N . Place: HE1 , , , constructed for donor PROT 185 TRP NE1 . Place: H , , , constructed for donor PROT 186 ASP N . Place: H , , , constructed for donor PROT 187 PHE N . Place: H , , , constructed for donor PROT 189 SER N . Place: H , , , constructed for donor PROT 190 ILE N . Place: H , , , constructed for donor PROT 191 TYR N . Place: H , , , constructed for donor PROT 192 ALA N . Place: H , , , constructed for donor PROT 193 TYR N . Place: H , , , constructed for donor PROT 194 ASP N . Place: H , , , constructed for donor PROT 195 ASN N . Place: H , , , constructed for donor PROT 196 PHE N . Place: H , , , constructed for donor PROT 197 GLY N . Place: H , , , constructed for donor PROT 198 VAL N . Place: H , , , constructed for donor PROT 199 LEU N . Place: H , , , constructed for donor PROT 200 GLY N . Place: H , , , constructed for donor PROT 201 LEU N . Place: H , , , constructed for donor PROT 202 ASP N . Place: H , , , constructed for donor PROT 203 LEU N . Place: H , , , constructed for donor PROT 204 TRP N . Place: HE1 , , , constructed for donor PROT 204 TRP NE1 . Place: H , , , constructed for donor PROT 205 GLN N . Place: H , , , constructed for donor PROT 206 VAL N . Place: H , , , constructed for donor PROT 207 LYS N . Place: H , , , constructed for donor PROT 208 SER N . Place: H , , , constructed for donor PROT 209 GLY N . Place: H , , , constructed for donor PROT 210 THR N . Place: H , , , constructed for donor PROT 211 ILE N . Place: H , , , constructed for donor PROT 212 PHE N . Place: H , , , constructed for donor PROT 213 ASP N . Place: H , , , constructed for donor PROT 214 ASN N . Place: H , , , constructed for donor PROT 215 PHE N . Place: H , , , constructed for donor PROT 216 LEU N . Place: H , , , constructed for donor PROT 217 ILE N . Place: H , , , constructed for donor PROT 218 THR N . Place: H , , , constructed for donor PROT 219 ASN N . Place: H , , , constructed for donor PROT 220 ASP N . Place: H , , , constructed for donor PROT 221 GLU N . Place: H , , , constructed for donor PROT 222 ALA N . Place: H , , , constructed for donor PROT 223 TYR N . Place: H , , , constructed for donor PROT 224 ALA N . Place: H , , , constructed for donor PROT 225 GLU N . Place: H , , , constructed for donor PROT 226 GLU N . Place: H , , , constructed for donor PROT 227 PHE N . Place: H , , , constructed for donor PROT 228 GLY N . Place: H , , , constructed for donor PROT 229 ASN N . Place: H , , , constructed for donor PROT 230 GLU N . Place: H , , , constructed for donor PROT 231 THR N . Place: H , , , constructed for donor PROT 232 TRP N . Place: HE1 , , , constructed for donor PROT 232 TRP NE1 . Place: H , , , constructed for donor PROT 233 GLY N . Place: H , , , constructed for donor PROT 234 VAL N . Place: H , , , constructed for donor PROT 235 THR N . Place: H , , , constructed for donor PROT 236 LYS N . Place: H , , , constructed for donor PROT 237 ALA N . Place: H , , , constructed for donor PROT 238 ALA N . Place: H , , , constructed for donor PROT 239 GLU N . Place: H , , , constructed for donor PROT 240 LYS N . Place: H , , , constructed for donor PROT 241 GLN N . Place: H , , , constructed for donor PROT 242 MET N . Place: H , , , constructed for donor PROT 243 LYS N . Place: H , , , constructed for donor PROT 244 ASP N . Place: H , , , constructed for donor PROT 245 LYS N . Place: H , , , constructed for donor PROT 246 GLN N . Place: H , , , constructed for donor PROT 247 ASP N . Place: H , , , constructed for donor PROT 248 GLU N . Place: H , , , constructed for donor PROT 249 GLU N . NBONDX: 231 atom and 0 group interactions within 16.00 A. Spin: HT1 ,HT2 ,HT3 , constructed for donor PROT 1 GLY N . NBONDX: 92 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 2 SER OG . NBONDX: 479 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 7 TYR OH . NBONDX: 1332 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 9 LYS NZ . NBONDX: 1028 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 11 GLN NE2 . NBONDX: 352 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 19 THR OG1 . NBONDX: 311 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 20 SER OG . NBONDX: 920 atom and 0 group interactions within 16.00 A. Spin: HH11,HH12, , constructed for donor PROT 21 ARG NH1 . NBONDX: 1042 atom and 0 group interactions within 16.00 A. Spin: HH21,HH22, , constructed for donor PROT 21 ARG NH2 . NBONDX: 495 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 25 SER OG . NBONDX: 1281 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 26 LYS NZ . NBONDX: 981 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 28 LYS NZ . NBONDX: 257 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 29 SER OG . NBONDX: 1134 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 33 LYS NZ . NBONDX: 564 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 37 SER OG . NBONDX: 513 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 38 SER OG . NBONDX: 957 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 40 LYS NZ . NBONDX: 341 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 42 TYR OH . NBONDX: 1395 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 47 LYS NZ . NBONDX: 1254 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 49 LYS NZ . NBONDX: 1340 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 52 GLN NE2 . NBONDX: 699 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 53 THR OG1 . NBONDX: 529 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 54 SER OG . NBONDX: 864 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 55 GLN NE2 . NBONDX: 812 atom and 0 group interactions within 16.00 A. Spin: HH11,HH12, , constructed for donor PROT 58 ARG NH1 . NBONDX: 720 atom and 0 group interactions within 16.00 A. Spin: HH21,HH22, , constructed for donor PROT 58 ARG NH2 . NBONDX: 595 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 60 TYR OH . NBONDX: 692 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 63 SER OG . NBONDX: 516 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 65 SER OG . NBONDX: 441 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 70 SER OG . NBONDX: 1452 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 71 ASN ND2 . NBONDX: 903 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 72 LYS NZ . NBONDX: 974 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 74 GLN NE2 . NBONDX: 482 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 75 THR OG1 . NBONDX: 1490 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 79 GLN NE2 . NBONDX: 941 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 81 THR OG1 . NBONDX: 2031 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 83 LYS NZ . NBONDX: 1342 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 86 GLN NE2 . NBONDX: 980 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 87 ASN ND2 . NBONDX: 777 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 94 TYR OH . NBONDX: 2124 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 96 LYS NZ . NBONDX: 882 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 100 ASN ND2 . NBONDX: 421 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 101 SER OG . NBONDX: 1220 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 104 GLN NE2 . NBONDX: 375 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 105 THR OG1 . NBONDX: 550 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 111 SER OG . NBONDX: 651 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 113 TYR OH . NBONDX: 1424 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 114 ASN ND2 . NBONDX: 338 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 126 THR OG1 . NBONDX: 1086 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 127 LYS NZ . NBONDX: 1653 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 128 LYS NZ . NBONDX: 1110 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 134 ASN ND2 . NBONDX: 420 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 135 TYR OH . NBONDX: 1221 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 136 LYS NZ . NBONDX: 636 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 138 LYS NZ . NBONDX: 1010 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 139 ASN ND2 . NBONDX: 708 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 143 ASN ND2 . NBONDX: 1182 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 144 LYS NZ . NBONDX: 690 atom and 0 group interactions within 16.00 A. Spin: HH11,HH12, , constructed for donor PROT 147 ARG NH1 . NBONDX: 732 atom and 0 group interactions within 16.00 A. Spin: HH21,HH22, , constructed for donor PROT 147 ARG NH2 . NBONDX: 1380 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 149 LYS NZ . NBONDX: 785 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 154 THR OG1 . NBONDX: 782 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 157 TYR OH . NBONDX: 807 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 158 THR OG1 . NBONDX: 816 atom and 0 group interactions within 16.00 A. Spin: HH11,HH12, , constructed for donor PROT 162 ARG NH1 . NBONDX: 870 atom and 0 group interactions within 16.00 A. Spin: HH21,HH22, , constructed for donor PROT 162 ARG NH2 . NBONDX: 972 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 165 ASN ND2 . NBONDX: 456 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 166 THR OG1 . NBONDX: 562 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 167 TYR OH . NBONDX: 1557 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 170 LYS NZ . NBONDX: 984 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 173 ASN ND2 . NBONDX: 390 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 174 SER OG . NBONDX: 836 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 175 GLN NE2 . NBONDX: 401 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 178 SER OG . NBONDX: 411 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 180 SER OG . NBONDX: 427 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 189 SER OG . NBONDX: 474 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 191 TYR OH . NBONDX: 699 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 193 TYR OH . NBONDX: 870 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 195 ASN ND2 . NBONDX: 1758 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 205 GLN NE2 . NBONDX: 1305 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 207 LYS NZ . NBONDX: 457 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 208 SER OG . NBONDX: 813 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 210 THR OG1 . NBONDX: 1618 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 214 ASN ND2 . NBONDX: 576 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 218 THR OG1 . NBONDX: 928 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 219 ASN ND2 . NBONDX: 422 atom and 0 group interactions within 16.00 A. Spin: HH , , , constructed for donor PROT 223 TYR OH . NBONDX: 870 atom and 0 group interactions within 16.00 A. Spin: HD21,HD22, , constructed for donor PROT 229 ASN ND2 . NBONDX: 709 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 231 THR OG1 . NBONDX: 657 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 235 THR OG1 . NBONDX: 2217 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 236 LYS NZ . NBONDX: 1191 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 240 LYS NZ . NBONDX: 636 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 241 GLN NE2 . NBONDX: 1122 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 243 LYS NZ . NBONDX: 690 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 245 LYS NZ . NBONDX: 778 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 246 GLN NE2 . CHARMM> CHARMM> CHARMM> CHARMM> coor orient !this aligns it with x axis ORIENT THE COORDINATES TO ALIGN WITH AXIS MOMENTS 321983.94003352 7200.12916892 -44210.81309888 187377.77697633 -24661.25097998 206730.85847774 Transpose of the rotation matrix 0.333239 -0.099081 -0.937622 -0.689305 0.652899 -0.313978 0.643281 0.750937 0.149274 CENTER OF ATOMS BEFORE TRANSLATION 21.36496 35.23129 108.54806 AXIS OF ROTATION IS -0.533682 0.792270 0.295791 ANGLE IS 86.12 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> coor rotate xdir 0. ydir 1. zdir 0. phi 90.0 ROTATION MATRIX 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 AXIS OF ROTATION IS 0.000000 1.000000 0.000000 ANGLE IS 90.00 SELECTED COORDINATES ROTATED IN THE MAIN SET. CHARMM> coor trans zdir 40 TRANSLATION VECTOR 0.000000 0.000000 40.000000 SELECTED COORDINATES TRANSLATED IN THE MAIN SET. CHARMM> CHARMM> CHARMM> open write unit 2 card name ../coor/@2.crd Parameter: 2 -> "HELIX_5_ZWIT" VOPEN> Attempting to open::../coor/helix_5_zwit.crd:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_5_zwit.crd CHARMM> write coor card unit 2 RDTITL> CLOSE UNIT 2 RDTITL> No title read. VCLOSE: Closing unit 2 with status "KEEP" CHARMM> close unit 2 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> CHARMM> open write unit 2 form name ../coor/@2.pdb Parameter: 2 -> "HELIX_5_ZWIT" VOPEN> Attempting to open::../coor/helix_5_zwit.pdb:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_5_zwit.pdb CHARMM> write coor pdb unit 2 RDTITL> RDTITL> No title read. Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> ! write out the protein structure file (psf) CHARMM> CHARMM> open unit 1 name ../lib/@2.psf write formatted Parameter: 2 -> "HELIX_5_ZWIT" VOPEN> Attempting to open::../lib/helix_5_zwit.psf:: OPNLGU> Unit 1 opened for WRITE access to ../lib/helix_5_zwit.psf CHARMM> write psf card unit 1 RDTITL> * HUMAN PHOSPHOLIPID SCRAMBLASE 1 FROM HUMAN_PLSCR1_B99990001.PDB RDTITL> * CHARMM> CHARMM> open unit 1 name ../lib/@2.xplor.psf write formatted Parameter: 2 -> "HELIX_5_ZWIT" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../lib/helix_5_zwit.xplor.psf:: OPNLGU> Unit 1 opened for WRITE access to ../lib/helix_5_zwit.xplor.psf CHARMM> write psf xplor card unit 1 RDTITL> * HUMAN PHOSPHOLIPID SCRAMBLASE 1 FROM HUMAN_PLSCR1_B99990001.PDB RDTITL> * CHARMM> CHARMM> CHARMM> !stop CHARMM> CHARMM> CHARMM> eef1 setup membrane slvt water slv2 chex nsmth 10 width 23.0 temp 298.15 - CHARMM> unit 93 name @1/solvpar.inp aemp 0.85 - CHARMM> !gouy anfr 0.50 area 70. conc 0.03 offset 3.0 valence 1 Parameter: 1 -> "../LIB" VOPEN> Attempting to open::../lib/solvpar.inp:: OPNLGU> Unit 93 opened for READONLY access to ../lib/solvpar.inp CHARMM> update ctonnb 7. ctofnb 9. cutnb 10. group rdie NONBOND OPTION FLAGS: ELEC VDW GROUps RDIElec SWITch VGROup VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 10.000 CTEXNB =999.000 CTONNB = 7.000 CTOFNB = 9.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.400 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 6199 exclusions and 4205 interactions(1-4) found 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS QM groups found: 0 among 930 groups General group nonbond list generation found: 35160 GROUP PAIRS WERE FOUND FOR GROUP LIST 397755 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded CHARMM> CHARMM> !cons harm sele (atom * * ca) .or. (atom * * c) - CHARMM> ! .or. (atom * * o) .or. (atom * * n) end force 1.0 CHARMM> CHARMM> mini abnr nstep 300 NONBOND OPTION FLAGS: ELEC VDW GROUps RDIElec SWITch VGROup VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 10.000 CTEXNB =999.000 CTONNB = 7.000 CTOFNB = 9.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.400 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 10404 atom exclusions. There are 35160 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 35160 GROUP PAIRS WERE FOUND FOR GROUP LIST 397755 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded ABNER> An energy minimization has been requested. EIGRNG = 0.0005000 MINDIM = 5 NPRINT = 10 NSTEP = 300 PSTRCT = 0.0000000 SDSTP = 0.0200000 STPLIM = 1.0000000 STRICT = 0.1000000 TOLFUN = 0.0000000 TOLGRD = 0.0000000 TOLITR = 100 TOLSTP = 0.0000000 FMEM = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0 -7398.23208 0.00000 3.12030 0.00000 MINI INTERN> 65.00132 335.54313 0.00000 291.63576 48.25058 MINI EXTERN> -2233.16071 -3742.12147 0.00000 -2163.38069 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -7556.76839 158.53632 1.75588 0.13286 MINI INTERN> 58.41747 330.24467 0.00000 270.62089 53.35896 MINI EXTERN> -2278.53128 -3816.35032 0.00000 -2174.52880 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 35081 GROUP PAIRS WERE FOUND FOR GROUP LIST 397834 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 20 -7606.26887 49.50047 1.30627 0.06863 MINI INTERN> 48.91830 304.77614 0.00000 267.88931 50.12144 MINI EXTERN> -2255.07168 -3845.05548 0.00000 -2177.84689 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -7638.97629 32.70742 0.63033 0.03988 MINI INTERN> 44.96804 298.37032 0.00000 268.78457 50.76726 MINI EXTERN> -2246.37063 -3865.53038 0.00000 -2189.96548 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 34984 GROUP PAIRS WERE FOUND FOR GROUP LIST 397931 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 40 -7655.98983 17.01354 0.58362 0.03863 MINI INTERN> 42.59782 302.24068 0.00000 268.93529 52.25679 MINI EXTERN> -2246.71303 -3872.64832 0.00000 -2202.65906 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -7660.87925 4.88942 0.42949 0.02245 MINI INTERN> 42.34870 301.32190 0.00000 267.40681 51.09186 MINI EXTERN> -2250.79174 -3868.43665 0.00000 -2203.82014 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -7673.18472 12.30547 0.63692 0.03624 MINI INTERN> 44.29874 294.66821 0.00000 263.85986 48.99488 MINI EXTERN> -2251.68829 -3853.76412 0.00000 -2219.55400 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -7683.91601 10.73130 0.24406 0.02106 MINI INTERN> 44.68046 299.74854 0.00000 263.02820 49.36039 MINI EXTERN> -2256.27947 -3853.51294 0.00000 -2230.94119 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 34712 GROUP PAIRS WERE FOUND FOR GROUP LIST 398203 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 80 -7690.04785 6.13183 0.58025 0.03022 MINI INTERN> 43.99581 294.50157 0.00000 262.45264 48.89717 MINI EXTERN> -2250.05342 -3852.38999 0.00000 -2237.45162 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -7701.34663 11.29878 0.37430 0.02927 MINI INTERN> 43.07687 296.78607 0.00000 261.22605 50.19518 MINI EXTERN> -2245.85909 -3857.15160 0.00000 -2249.62010 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 34580 GROUP PAIRS WERE FOUND FOR GROUP LIST 398335 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 100 -7701.34660 -0.00003 1.04806 0.03111 MINI INTERN> 43.63054 297.18912 0.00000 261.63010 50.46130 MINI EXTERN> -2243.29115 -3856.35265 0.00000 -2254.61385 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 34303 GROUP PAIRS WERE FOUND FOR GROUP LIST 398612 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 110 -7713.77427 12.42767 0.37828 0.02678 MINI INTERN> 41.82313 294.92119 0.00000 260.02645 51.76908 MINI EXTERN> -2231.97543 -3850.37919 0.00000 -2279.95949 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 120 -7716.74829 2.97402 0.34454 0.01556 MINI INTERN> 42.66786 294.40665 0.00000 259.28408 50.51437 MINI EXTERN> -2235.82147 -3850.42874 0.00000 -2277.37106 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 130 -7718.09673 1.34844 0.26162 0.01507 MINI INTERN> 43.02986 293.33776 0.00000 258.26189 49.63944 MINI EXTERN> -2237.94444 -3848.49621 0.00000 -2275.92502 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 140 -7719.70080 1.60407 0.12399 0.00876 MINI INTERN> 43.06604 292.85576 0.00000 257.85187 49.43492 MINI EXTERN> -2237.35876 -3847.66538 0.00000 -2277.88525 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 34105 GROUP PAIRS WERE FOUND FOR GROUP LIST 398810 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 150 -7729.85636 10.15556 0.34919 0.02357 MINI INTERN> 45.11316 290.30728 0.00000 253.64544 48.90122 MINI EXTERN> -2230.24237 -3838.90770 0.00000 -2298.67339 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 160 -7734.80994 4.95358 0.21409 0.01370 MINI INTERN> 44.27731 290.02672 0.00000 252.61761 48.65871 MINI EXTERN> -2226.19694 -3839.07232 0.00000 -2305.12103 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 170 -7736.60109 1.79115 0.24305 0.01327 MINI INTERN> 44.00295 288.98551 0.00000 252.96846 48.27657 MINI EXTERN> -2225.68665 -3841.01947 0.00000 -2304.12847 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 180 -7737.41415 0.81306 0.13676 0.00771 MINI INTERN> 43.81804 289.31019 0.00000 253.15477 48.20647 MINI EXTERN> -2225.25180 -3842.58089 0.00000 -2304.07092 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 190 -7737.94710 0.53295 0.11974 0.00747 MINI INTERN> 43.98404 288.95934 0.00000 252.93306 48.30247 MINI EXTERN> -2225.31334 -3842.24624 0.00000 -2304.56644 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 200 -7738.97589 1.02880 0.19983 0.01205 MINI INTERN> 43.66567 289.13133 0.00000 252.99833 48.25395 MINI EXTERN> -2224.57399 -3843.32517 0.00000 -2305.12603 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 33971 GROUP PAIRS WERE FOUND FOR GROUP LIST 398944 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 210 -7740.25232 1.27643 0.19208 0.00700 MINI INTERN> 43.72847 289.05719 0.00000 252.47845 48.30621 MINI EXTERN> -2223.97687 -3843.63830 0.00000 -2306.20748 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 33898 GROUP PAIRS WERE FOUND FOR GROUP LIST 399017 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 220 -7743.88628 3.63396 0.33761 0.01861 MINI INTERN> 43.93932 287.88025 0.00000 251.23281 48.60330 MINI EXTERN> -2221.15009 -3843.84196 0.00000 -2310.54991 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 230 -7746.25419 2.36791 0.17786 0.01202 MINI INTERN> 43.38474 287.65518 0.00000 249.88167 48.52922 MINI EXTERN> -2218.62353 -3844.34614 0.00000 -2312.73533 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 240 -7747.57900 1.32481 0.19739 0.01164 MINI INTERN> 43.33706 287.34150 0.00000 249.08540 48.46707 MINI EXTERN> -2216.51600 -3844.42465 0.00000 -2314.86939 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 33822 GROUP PAIRS WERE FOUND FOR GROUP LIST 399093 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 250 -7749.49848 1.91947 0.15338 0.01127 MINI INTERN> 43.42379 287.58862 0.00000 248.52090 48.28339 MINI EXTERN> -2216.45151 -3845.22602 0.00000 -2315.63764 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 260 -7751.09484 1.59636 0.14884 0.01092 MINI INTERN> 43.43494 287.24283 0.00000 247.96029 48.10970 MINI EXTERN> -2215.92512 -3845.85115 0.00000 -2316.06633 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 33793 GROUP PAIRS WERE FOUND FOR GROUP LIST 399122 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 270 -7753.51065 2.41582 0.18029 0.01058 MINI INTERN> 43.66265 287.08375 0.00000 246.44112 47.84024 MINI EXTERN> -2214.21708 -3846.57056 0.00000 -2317.75077 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 280 -7754.66357 1.15291 0.34742 0.01707 MINI INTERN> 43.67356 286.66996 0.00000 246.26055 47.81057 MINI EXTERN> -2213.28935 -3846.75688 0.00000 -2319.03198 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 290 -7756.22218 1.55861 0.18489 0.00992 MINI INTERN> 43.44157 285.92405 0.00000 245.70317 47.99434 MINI EXTERN> -2212.26892 -3846.51584 0.00000 -2320.50054 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 300 -7756.50634 0.28417 0.08931 0.00577 MINI INTERN> 43.46961 285.90447 0.00000 245.62114 47.84632 MINI EXTERN> -2212.33884 -3846.32816 0.00000 -2320.68089 0.00000 ---------- --------- --------- --------- --------- --------- ABNER> Minimization exiting with number of steps limit ( 300) exceeded. ABNR MIN: Cycle ENERgy Delta-E GRMS Step-size ABNR INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ABNR EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ABNR> 300 -7756.50634 0.28417 0.08931 0.00865 ABNR INTERN> 43.46961 285.90447 0.00000 245.62114 47.84632 ABNR EXTERN> -2212.33884 -3846.32816 0.00000 -2320.68089 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> open write unit 2 card name ../coor/@2min.crd Parameter: 2 -> "HELIX_5_ZWIT" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 2 with status "KEEP" VOPEN> Attempting to open::../coor/helix_5_zwitmin.crd:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_5_zwitmin.crd CHARMM> write coor card unit 2 RDTITL> RDTITL> No title read. VCLOSE: Closing unit 2 with status "KEEP" CHARMM> CHARMM> open write unit 2 form name ../coor/@2min.pdb Parameter: 2 -> "HELIX_5_ZWIT" VOPEN> Attempting to open::../coor/helix_5_zwitmin.pdb:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_5_zwitmin.pdb CHARMM> write coor pdb unit 2 RDTITL> RDTITL> No title read. Write CHARMM-pdb format CHARMM> CHARMM> shake bonh SHKCOM> SHAKE parameters: TOL = 0.1000D-09 MXITer = 500 429 constraints will held by SHAKE. CHARMM> CHARMM> open write unit 31 card name ../rst/@2.rst Parameter: 2 -> "HELIX_5_ZWIT" VOPEN> Attempting to open::../rst/helix_5_zwit.rst:: OPNLGU> Unit 31 opened for WRITE access to ../rst/helix_5_zwit.rst CHARMM> open write unit 32 file name ../dcd/@2.dcd Parameter: 2 -> "HELIX_5_ZWIT" VOPEN> Attempting to open::../dcd/helix_5_zwit.dcd:: OPNLGU> Unit 32 opened for WRITE access to ../dcd/helix_5_zwit.dcd CHARMM> dynamics verlet - CHARMM> timestep 0.002 nstep @3 nprint 100 iprfrq 1000 - CHARMM> ieqfrq 200 ichecw 1 - CHARMM> firstt 240 finalt 300 twindh 2.0 - CHARMM> iasors 0 iasvel 1 nsavc 500 inbfrq 20 - CHARMM> iunrea -1 iunwri 31 iuncrd 32 Parameter: 3 -> "1500000" IUNREA = -1 IUNWRI = 31 IUNOS = -1 IUNCRD = 32 IUNVEL = -1 KUNIT = -1 NONBOND OPTION FLAGS: ELEC VDW GROUps RDIElec SWITch VGROup VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 10.000 CTEXNB =999.000 CTONNB = 7.000 CTOFNB = 9.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.400 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 10404 atom exclusions. There are 33793 group pairs and 2384 group exclusions. ***** LEVEL 1 WARNING FROM ***** ***** SMALLEST UPDATE FREQUENCY IS NOT A COMMON DENOMINATOR ****************************************** BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5 OLD NEW NSTEP ***** ***** INBFRQ 20 20 IEQFRQ 200 200 ILBFRQ 50 40 NSTEP = 1500000 NSAVC = 500 NSAVV = 10 ISCALE = 0 ISCVEL = 0 IASORS = 0 IASVEL = 1 ICHECW = 1 NTRFRQ = 0 IHTFRQ = 0 IEQFRQ = 200 NPRINT = 100 INBFRQ = 20 IHBFRQ = 0 IPRFRQ = 1000 ILBFRQ = 40 IMGFRQ = 0 ISEED = 314159 ISVFRQ = 0 NCYCLE = 20 NSNOS = 10 FIRSTT = 240.000 TEMINC = 5.000 TSTRUC = -999.000 FINALT = 300.000 TWINDH = 2.000 TWINDL = -10.000 TIME STEP = 4.09097E-02 AKMA 2.00000E-03 PS SHAKE TOLERANCE = 0.10000E-09 NUMBER OF DEGREES OF FREEDOM = 6867 SEED FOR RANDOM NUMBER GENERATOR IS 314159 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 300.0000 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 39.979208 VELOCITY : 4.74226274E-03 -5.37034165E-04 6.33709940E-04 ANGULAR MOMENTUM : -1112.8226 329.76494 2360.0508 KINETIC ENERGY : 0.32845031 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 0 0.00000 -5711.59467 2044.90960 -7756.50426 299.70739 DYNA PROP> 0.09210 -5711.49119 2045.22023 0.10347 14.71272 DYNA INTERN> 43.46961 285.90447 0.00000 245.62114 47.84632 DYNA EXTERN> -2212.33884 -3846.32816 0.00000 -2320.67881 0.00000 DYNA PRESS> 0.00000 -9.80848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 UPDECI: Nonbond update at step 40 UPDECI: Nonbond update at step 60 UPDECI: Nonbond update at step 80 DYNA> 100 0.20000 -5681.20015 1003.02285 -6684.22300 147.00570 DYNA PROP> 15.69549 -5671.94201 1034.39205 9.25814 965.01406 DYNA INTERN> 364.80498 633.28172 0.00000 314.57521 188.02145 DYNA EXTERN> -2123.67400 -3701.28464 0.00000 -2359.94772 0.00000 DYNA PRESS> 0.00000 -643.34271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 UPDECI: Nonbond update at step 120 UPDECI: Nonbond update at step 140 UPDECI: Nonbond update at step 160 UPDECI: Nonbond update at step 180 DYNA> 200 0.40000 -5683.22120 1018.12196 -6701.34315 149.21866 DYNA PROP> 15.36016 -5672.65402 1048.61169 10.56717 1530.11480 DYNA INTERN> 381.95032 613.16349 0.00000 325.66039 169.47172 DYNA EXTERN> -2116.56235 -3685.88361 0.00000 -2389.14311 0.00000 DYNA PRESS> 0.00000 -1020.07654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.73065 OLD TEMPERATURE - 149.2187 NEW TEMPERATURE - 446.9331 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 39.980341 VELOCITY : -1.03756039E-14 2.24380312E-15 4.77627267E-04 ANGULAR MOMENTUM : 24.093178 -38.700230 2.43588733E-09 KINETIC ENERGY : 3.23260222E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 200 0.40000 -3651.91299 3049.43016 -6701.34315 446.93259 DYNA PROP> 15.36016 -3641.51953 3080.58159 10.39346 1799.92264 DYNA INTERN> 381.95032 613.16349 0.00000 325.66039 169.47172 DYNA EXTERN> -2116.56235 -3685.88361 0.00000 -2389.14311 0.00000 DYNA PRESS> 0.00000 -1199.94843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 UPDECI: Nonbond update at step 220 UPDECI: Nonbond update at step 240 UPDECI: Nonbond update at step 260 UPDECI: Nonbond update at step 280 DYNA> 300 0.60000 -3621.04199 1988.47013 -5609.51212 291.43547 DYNA PROP> 22.06009 -3603.28708 2051.94381 17.75491 2865.60234 DYNA INTERN> 714.24923 952.32369 0.00000 405.52672 313.25098 DYNA EXTERN> -1969.94919 -3568.82275 0.00000 -2456.09080 0.00000 DYNA PRESS> 0.00000 -1910.40156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 UPDECI: Nonbond update at step 320 UPDECI: Nonbond update at step 340 UPDECI: Nonbond update at step 360 UPDECI: Nonbond update at step 380 DYNA> 400 0.80000 -3628.34617 2094.48360 -5722.82977 306.97309 DYNA PROP> 21.30257 -3605.02560 2152.81255 23.32057 2915.78545 DYNA INTERN> 674.85370 931.20740 0.00000 387.97462 300.79218 DYNA EXTERN> -1945.87103 -3558.71904 0.00000 -2513.06760 0.00000 DYNA PRESS> 0.00000 -1943.85697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 400 0.80000 -3628.34617 2094.48360 -5722.82977 306.97309 DYNA PROP> 21.30257 -3606.59604 2152.81255 21.75013 2915.78545 DYNA INTERN> 674.85370 931.20740 0.00000 387.97462 300.79218 DYNA EXTERN> -1945.87103 -3558.71904 0.00000 -2513.06760 0.00000 DYNA PRESS> 0.00000 -1943.85697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 UPDECI: Nonbond update at step 420 UPDECI: Nonbond update at step 440 UPDECI: Nonbond update at step 460 UPDECI: Nonbond update at step 480 DYNA> 500 1.00000 -3627.18602 2017.74024 -5644.92626 295.72538 DYNA PROP> 22.04327 -3608.58316 2080.03958 18.60286 2582.53194 DYNA INTERN> 701.26247 942.91777 0.00000 400.45108 310.30015 DYNA EXTERN> -1880.22629 -3566.92079 0.00000 -2552.71065 0.00000 DYNA PRESS> 0.00000 -1721.68796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 UPDECI: Nonbond update at step 520 UPDECI: Nonbond update at step 540 UPDECI: Nonbond update at step 560 UPDECI: Nonbond update at step 580 DYNA> 600 1.20000 -3628.78215 2043.99591 -5672.77806 299.57348 DYNA PROP> 21.74121 -3609.53501 2105.21922 19.24715 2378.94236 DYNA INTERN> 680.54497 952.13564 0.00000 397.93900 293.67879 DYNA EXTERN> -1871.42017 -3545.06971 0.00000 -2580.58658 0.00000 DYNA PRESS> 0.00000 -1585.96157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 600 1.20000 -3628.78215 2043.99591 -5672.77806 299.57348 DYNA PROP> 21.74121 -3612.27804 2105.21922 16.50412 2378.94236 DYNA INTERN> 680.54497 952.13564 0.00000 397.93900 293.67879 DYNA EXTERN> -1871.42017 -3545.06971 0.00000 -2580.58658 0.00000 DYNA PRESS> 0.00000 -1585.96157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600 UPDECI: Nonbond update at step 620 UPDECI: Nonbond update at step 640 UPDECI: Nonbond update at step 660 UPDECI: Nonbond update at step 680 DYNA> 700 1.40000 -3630.23855 2017.59065 -5647.82921 295.70345 DYNA PROP> 21.49002 -3610.06335 2078.19264 20.17521 3016.49458 DYNA INTERN> 662.01195 976.41413 0.00000 401.13678 304.94395 DYNA EXTERN> -1891.01545 -3510.09863 0.00000 -2591.22194 0.00000 DYNA PRESS> 0.00000 -2010.99639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700 UPDECI: Nonbond update at step 720 UPDECI: Nonbond update at step 740 UPDECI: Nonbond update at step 760 UPDECI: Nonbond update at step 780 DYNA> 800 1.60000 -3630.84322 2045.75936 -5676.60257 299.83193 DYNA PROP> 21.29176 -3609.50966 2105.20596 21.33356 2837.38926 DYNA INTERN> 672.48022 949.95204 0.00000 377.50896 288.93814 DYNA EXTERN> -1837.84509 -3554.39793 0.00000 -2573.23892 0.00000 DYNA PRESS> 0.00000 -1891.59284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 800 1.60000 -3630.84322 2045.75936 -5676.60257 299.83193 DYNA PROP> 21.29176 -3612.66760 2105.20596 18.17562 2837.38926 DYNA INTERN> 672.48022 949.95204 0.00000 377.50896 288.93814 DYNA EXTERN> -1837.84509 -3554.39793 0.00000 -2573.23892 0.00000 DYNA PRESS> 0.00000 -1891.59284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800 UPDECI: Nonbond update at step 820 UPDECI: Nonbond update at step 840 UPDECI: Nonbond update at step 860 UPDECI: Nonbond update at step 880 DYNA> 900 1.80000 -3629.99646 2019.22057 -5649.21703 295.94234 DYNA PROP> 21.28702 -3608.69816 2078.62166 21.29830 2295.94925 DYNA INTERN> 676.89853 952.23579 0.00000 408.34669 302.69074 DYNA EXTERN> -1883.37519 -3556.52807 0.00000 -2549.48552 0.00000 DYNA PRESS> 0.00000 -1530.63283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900 UPDECI: Nonbond update at step 920 UPDECI: Nonbond update at step 940 UPDECI: Nonbond update at step 960 UPDECI: Nonbond update at step 980 DYNA> 1000 2.00000 -3628.79901 2030.45953 -5659.25854 297.58955 DYNA PROP> 21.30851 -3607.48028 2090.08218 21.31873 2738.82393 DYNA INTERN> 661.71135 997.42157 0.00000 375.94975 310.91872 DYNA EXTERN> -1888.85465 -3593.76950 0.00000 -2522.63578 0.00000 DYNA PRESS> 0.00000 -1825.88262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2.00000 -4038.35193 1834.86271 -5873.21464 268.92236 AVER PROP> 20.33454 -4020.13465 1889.63271 18.21728 2024.32349 AVER INTERN> 622.56667 883.48821 0.00000 378.45207 278.44994 AVER EXTERN> -1942.21983 -3595.88451 0.00000 -2498.06720 0.00000 AVER PRESS> 0.00000 -1349.54899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2.00000 821.65125 408.65781 420.15491 59.89398 FLUC PROP> 2.55869 825.67747 420.40735 5.03407 1098.01250 FLUC INTERN> 130.34860 133.04797 0.00000 31.64805 52.09639 FLUC EXTERN> 100.63952 70.47560 0.00000 88.16216 0.00000 FLUC PRESS> 0.00000 732.00833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.9762801 1.9762801 E AT STEP 0 : -5009.2628 -5009.2628 CORR. COEFFICIENT : 0.69095096 0.69095096 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000 2.00000 -3628.79901 2030.45953 -5659.25854 297.58955 DYNA PROP> 21.30851 -3614.70320 2090.08218 14.09581 2738.82393 DYNA INTERN> 661.71135 997.42157 0.00000 375.94975 310.91872 DYNA EXTERN> -1888.85465 -3593.76950 0.00000 -2522.63578 0.00000 DYNA PRESS> 0.00000 -1825.88262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000 UPDECI: Nonbond update at step 1020 UPDECI: Nonbond update at step 1040 UPDECI: Nonbond update at step 1060 UPDECI: Nonbond update at step 1080 DYNA> 1100 2.20000 -3624.65209 2026.99913 -5651.65122 297.08238 DYNA PROP> 21.70313 -3606.49598 2088.77290 18.15611 229.16808 DYNA INTERN> 669.53202 927.38584 0.00000 391.50607 310.12904 DYNA EXTERN> -1890.41584 -3552.91063 0.00000 -2506.87771 0.00000 DYNA PRESS> 0.00000 -152.77872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100 UPDECI: Nonbond update at step 1120 UPDECI: Nonbond update at step 1140 UPDECI: Nonbond update at step 1160 UPDECI: Nonbond update at step 1180 DYNA> 1200 2.40000 -3623.71257 2036.19758 -5659.91015 298.43053 DYNA PROP> 21.66455 -3604.89422 2097.52360 18.81835 1169.44780 DYNA INTERN> 671.00848 960.90101 0.00000 381.65633 306.98942 DYNA EXTERN> -1893.80501 -3591.26368 0.00000 -2495.39669 0.00000 DYNA PRESS> 0.00000 -779.63187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1200 2.40000 -3623.71257 2036.19758 -5659.91015 298.43053 DYNA PROP> 21.66455 -3600.39064 2097.52360 23.32193 1169.44780 DYNA INTERN> 671.00848 960.90101 0.00000 381.65633 306.98942 DYNA EXTERN> -1893.80501 -3591.26368 0.00000 -2495.39669 0.00000 DYNA PRESS> 0.00000 -779.63187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200 UPDECI: Nonbond update at step 1220 UPDECI: Nonbond update at step 1240 UPDECI: Nonbond update at step 1260 UPDECI: Nonbond update at step 1280 DYNA> 1300 2.60000 -3627.96722 2096.20752 -5724.17474 307.22575 DYNA PROP> 21.04235 -3605.65717 2154.15969 22.31005 1696.37047 DYNA INTERN> 644.47160 918.69963 0.00000 383.70859 290.91788 DYNA EXTERN> -1881.17055 -3580.08309 0.00000 -2500.71880 0.00000 DYNA PRESS> 0.00000 -1130.91365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300 UPDECI: Nonbond update at step 1320 UPDECI: Nonbond update at step 1340 UPDECI: Nonbond update at step 1360 UPDECI: Nonbond update at step 1380 DYNA> 1400 2.80000 -3623.76546 2003.92402 -5627.68948 293.70043 DYNA PROP> 21.80673 -3606.93905 2066.58541 16.82641 2566.33821 DYNA INTERN> 694.38703 960.73432 0.00000 417.06724 302.00745 DYNA EXTERN> -1900.98026 -3566.83643 0.00000 -2534.06883 0.00000 DYNA PRESS> 0.00000 -1710.89214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1400 2.80000 -3623.76546 2003.92402 -5627.68948 293.70043 DYNA PROP> 21.80673 -3601.52416 2066.58541 22.24130 2566.33821 DYNA INTERN> 694.38703 960.73432 0.00000 417.06724 302.00745 DYNA EXTERN> -1900.98026 -3566.83643 0.00000 -2534.06883 0.00000 DYNA PRESS> 0.00000 -1710.89214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400 UPDECI: Nonbond update at step 1420 UPDECI: Nonbond update at step 1440 UPDECI: Nonbond update at step 1460 UPDECI: Nonbond update at step 1480 DYNA> 1500 3.00000 -3626.33558 2037.73181 -5664.06739 298.65539 DYNA PROP> 21.33552 -3606.09178 2097.61936 20.24380 2133.95080 DYNA INTERN> 669.12434 991.82083 0.00000 404.42179 296.25647 DYNA EXTERN> -1890.95898 -3612.65836 0.00000 -2522.07348 0.00000 DYNA PRESS> 0.00000 -1422.63387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1500 UPDECI: Nonbond update at step 1520 UPDECI: Nonbond update at step 1540 UPDECI: Nonbond update at step 1560 UPDECI: Nonbond update at step 1580 DYNA> 1600 3.20000 -3627.23539 2069.92204 -5697.15743 303.37328 DYNA PROP> 20.98691 -3606.62171 2128.23903 20.61368 2786.77937 DYNA INTERN> 653.51499 935.92497 0.00000 371.00868 320.62468 DYNA EXTERN> -1869.31746 -3577.45196 0.00000 -2531.46132 0.00000 DYNA PRESS> 0.00000 -1857.85291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1600 3.20000 -3627.23539 2069.92204 -5697.15743 303.37328 DYNA PROP> 20.98691 -3617.51968 2128.23903 9.71571 2786.77937 DYNA INTERN> 653.51499 935.92497 0.00000 371.00868 320.62468 DYNA EXTERN> -1869.31746 -3577.45196 0.00000 -2531.46132 0.00000 DYNA PRESS> 0.00000 -1857.85291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1600 UPDECI: Nonbond update at step 1620 UPDECI: Nonbond update at step 1640 UPDECI: Nonbond update at step 1660 UPDECI: Nonbond update at step 1680 DYNA> 1700 3.40000 -3624.42311 2056.62856 -5681.05167 301.42495 DYNA PROP> 21.73638 -3606.79163 2118.14230 17.63149 2428.36627 DYNA INTERN> 691.31159 929.43040 0.00000 409.61635 309.50290 DYNA EXTERN> -1870.66252 -3606.70130 0.00000 -2543.54909 0.00000 DYNA PRESS> 0.00000 -1618.91085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1700 UPDECI: Nonbond update at step 1720 UPDECI: Nonbond update at step 1740 UPDECI: Nonbond update at step 1760 UPDECI: Nonbond update at step 1780 DYNA> 1800 3.60000 -3625.94321 2026.97400 -5652.91721 297.07870 DYNA PROP> 21.42723 -3606.28260 2087.07302 19.66061 261.51986 DYNA INTERN> 642.52141 970.15199 0.00000 396.38844 324.97186 DYNA EXTERN> -1833.71493 -3622.00721 0.00000 -2531.22878 0.00000 DYNA PRESS> 0.00000 -174.34657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1800 3.60000 -3625.94321 2026.97400 -5652.91721 297.07870 DYNA PROP> 21.42723 -3607.54541 2087.07302 18.39780 261.51986 DYNA INTERN> 642.52141 970.15199 0.00000 396.38844 324.97186 DYNA EXTERN> -1833.71493 -3622.00721 0.00000 -2531.22878 0.00000 DYNA PRESS> 0.00000 -174.34657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1800 UPDECI: Nonbond update at step 1820 UPDECI: Nonbond update at step 1840 UPDECI: Nonbond update at step 1860 UPDECI: Nonbond update at step 1880 DYNA> 1900 3.80000 -3624.82823 2002.58970 -5627.41793 293.50487 DYNA PROP> 21.67224 -3606.86168 2063.97990 17.96655 2750.95307 DYNA INTERN> 688.94141 981.61689 0.00000 380.89210 328.44610 DYNA EXTERN> -1878.03664 -3582.52065 0.00000 -2546.75715 0.00000 DYNA PRESS> 0.00000 -1833.96871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1900 UPDECI: Nonbond update at step 1920 UPDECI: Nonbond update at step 1940 UPDECI: Nonbond update at step 1960 UPDECI: Nonbond update at step 1980 DYNA> 2000 4.00000 -3626.57324 2057.01599 -5683.58923 301.48173 DYNA PROP> 21.41613 -3606.89214 2116.91538 19.68110 2181.48585 DYNA INTERN> 669.79464 955.65895 0.00000 369.20148 315.45292 DYNA EXTERN> -1852.70648 -3590.44388 0.00000 -2550.54686 0.00000 DYNA PRESS> 0.00000 -1454.32390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 4.00000 -3626.15462 2044.40316 -5670.55777 299.63316 AVER PROP> 21.44447 -3606.19226 2104.28073 19.96236 1979.60657 AVER INTERN> 676.89707 946.11782 0.00000 394.01012 308.05004 AVER EXTERN> -1883.24129 -3586.47910 0.00000 -2525.91245 0.00000 AVER PRESS> 0.00000 -1319.73771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 4.00000 1.27829 23.84928 24.65458 3.49541 FLUC PROP> 0.23034 0.56812 23.12385 1.27695 718.28186 FLUC INTERN> 18.10632 21.40533 0.00000 16.15272 12.36465 FLUC EXTERN> 23.67434 18.95512 0.00000 15.87049 0.00000 FLUC PRESS> 0.00000 478.85457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.68411438E-04 -9.68411438E-04 E AT STEP 0 : -3605.7076 -3605.7076 CORR. COEFFICIENT : -0.49207302 -0.49207302 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2000 4.00000 -3626.57324 2057.01599 -5683.58923 301.48173 DYNA PROP> 21.41613 -3600.37597 2116.91538 26.19727 2181.48585 DYNA INTERN> 669.79464 955.65895 0.00000 369.20148 315.45292 DYNA EXTERN> -1852.70648 -3590.44388 0.00000 -2550.54686 0.00000 DYNA PRESS> 0.00000 -1454.32390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2000 UPDECI: Nonbond update at step 2020 UPDECI: Nonbond update at step 2040 UPDECI: Nonbond update at step 2060 UPDECI: Nonbond update at step 2080 DYNA> 2100 4.20000 -3626.57526 2087.47978 -5714.05505 305.94659 DYNA PROP> 21.09065 -3605.61503 2145.74225 20.96023 1029.59619 DYNA INTERN> 666.74936 933.08385 0.00000 400.54058 277.03350 DYNA EXTERN> -1846.16158 -3606.46828 0.00000 -2538.83247 0.00000 DYNA PRESS> 0.00000 -686.39746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2100 UPDECI: Nonbond update at step 2120 UPDECI: Nonbond update at step 2140 UPDECI: Nonbond update at step 2160 UPDECI: Nonbond update at step 2180 DYNA> 2200 4.40000 -3627.50008 2052.06429 -5679.56438 300.75600 DYNA PROP> 20.73198 -3605.52220 2109.09638 21.97788 2563.33807 DYNA INTERN> 661.38232 943.88592 0.00000 396.24906 337.30467 DYNA EXTERN> -1882.43240 -3599.55318 0.00000 -2536.40075 0.00000 DYNA PRESS> 0.00000 -1708.89204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2200 4.40000 -3627.50008 2052.06429 -5679.56438 300.75600 DYNA PROP> 20.73198 -3604.97400 2109.09638 22.52609 2563.33807 DYNA INTERN> 661.38232 943.88592 0.00000 396.24906 337.30467 DYNA EXTERN> -1882.43240 -3599.55318 0.00000 -2536.40075 0.00000 DYNA PRESS> 0.00000 -1708.89204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2200 UPDECI: Nonbond update at step 2220 UPDECI: Nonbond update at step 2240 UPDECI: Nonbond update at step 2260 UPDECI: Nonbond update at step 2280 DYNA> 2300 4.60000 -3626.71848 2067.18170 -5693.90017 302.97165 DYNA PROP> 21.01143 -3605.52184 2125.01095 21.19664 263.92929 DYNA INTERN> 655.70299 936.20440 0.00000 408.95905 299.03770 DYNA EXTERN> -1852.40631 -3608.96650 0.00000 -2532.43152 0.00000 DYNA PRESS> 0.00000 -175.95286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2300 UPDECI: Nonbond update at step 2320 UPDECI: Nonbond update at step 2340 UPDECI: Nonbond update at step 2360 UPDECI: Nonbond update at step 2380 DYNA> 2400 4.80000 -3625.76546 2082.98495 -5708.75041 305.28781 DYNA PROP> 21.46403 -3606.72161 2142.73943 19.04385 2575.17525 DYNA INTERN> 679.94110 967.96032 0.00000 388.53604 277.30795 DYNA EXTERN> -1882.45376 -3599.80719 0.00000 -2540.23488 0.00000 DYNA PRESS> 0.00000 -1716.78350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2400 4.80000 -3625.76546 2082.98495 -5708.75041 305.28781 DYNA PROP> 21.46403 -3601.39989 2142.73943 24.36556 2575.17525 DYNA INTERN> 679.94110 967.96032 0.00000 388.53604 277.30795 DYNA EXTERN> -1882.45376 -3599.80719 0.00000 -2540.23488 0.00000 DYNA PRESS> 0.00000 -1716.78350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2400 UPDECI: Nonbond update at step 2420 UPDECI: Nonbond update at step 2440 UPDECI: Nonbond update at step 2460 UPDECI: Nonbond update at step 2480 DYNA> 2500 5.00000 -3626.41424 2082.28664 -5708.70088 305.18547 DYNA PROP> 21.35119 -3606.15188 2141.65025 20.26235 3034.46774 DYNA INTERN> 678.05065 956.99456 0.00000 391.52076 289.94834 DYNA EXTERN> -1866.05338 -3611.59012 0.00000 -2547.57168 0.00000 DYNA PRESS> 0.00000 -2022.97850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2500 UPDECI: Nonbond update at step 2520 UPDECI: Nonbond update at step 2540 UPDECI: Nonbond update at step 2560 UPDECI: Nonbond update at step 2580 DYNA> 2600 5.20000 -3626.51990 2010.00847 -5636.52837 294.59219 DYNA PROP> 21.57471 -3606.54475 2069.85892 19.97515 2180.62076 DYNA INTERN> 696.22448 952.89632 0.00000 404.84987 319.48441 DYNA EXTERN> -1857.09364 -3598.54651 0.00000 -2554.34330 0.00000 DYNA PRESS> 0.00000 -1453.74717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2600 5.20000 -3626.51990 2010.00847 -5636.52837 294.59219 DYNA PROP> 21.57471 -3603.32229 2069.85892 23.19761 2180.62076 DYNA INTERN> 696.22448 952.89632 0.00000 404.84987 319.48441 DYNA EXTERN> -1857.09364 -3598.54651 0.00000 -2554.34330 0.00000 DYNA PRESS> 0.00000 -1453.74717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2600 UPDECI: Nonbond update at step 2620 UPDECI: Nonbond update at step 2640 UPDECI: Nonbond update at step 2660 UPDECI: Nonbond update at step 2680 DYNA> 2700 5.40000 -3627.51809 2026.85704 -5654.37512 297.06156 DYNA PROP> 21.33055 -3607.66577 2086.47686 19.85232 3258.31588 DYNA INTERN> 672.02672 952.97592 0.00000 391.27970 307.21019 DYNA EXTERN> -1813.26853 -3591.71717 0.00000 -2572.88194 0.00000 DYNA PRESS> 0.00000 -2172.21059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2700 UPDECI: Nonbond update at step 2720 UPDECI: Nonbond update at step 2740 UPDECI: Nonbond update at step 2760 UPDECI: Nonbond update at step 2780 DYNA> 2800 5.60000 -3626.37777 2032.18345 -5658.56122 297.84221 DYNA PROP> 21.59916 -3608.01579 2092.89519 18.36198 1618.77781 DYNA INTERN> 683.67927 949.47102 0.00000 409.23754 292.70424 DYNA EXTERN> -1831.31148 -3582.40790 0.00000 -2579.93390 0.00000 DYNA PRESS> 0.00000 -1079.18521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 2800 5.60000 -3626.37777 2032.18345 -5658.56122 297.84221 DYNA PROP> 21.59916 -3612.37057 2092.89519 14.00720 1618.77781 DYNA INTERN> 683.67927 949.47102 0.00000 409.23754 292.70424 DYNA EXTERN> -1831.31148 -3582.40790 0.00000 -2579.93390 0.00000 DYNA PRESS> 0.00000 -1079.18521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2800 UPDECI: Nonbond update at step 2820 UPDECI: Nonbond update at step 2840 UPDECI: Nonbond update at step 2860 UPDECI: Nonbond update at step 2880 DYNA> 2900 5.80000 -3628.88705 2056.71665 -5685.60370 301.43786 DYNA PROP> 21.23858 -3607.92333 2115.36168 20.96372 2117.48286 DYNA INTERN> 658.67563 952.65852 0.00000 402.81778 298.16536 DYNA EXTERN> -1868.73910 -3547.53578 0.00000 -2581.64611 0.00000 DYNA PRESS> 0.00000 -1411.65524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 2900 UPDECI: Nonbond update at step 2920 UPDECI: Nonbond update at step 2940 UPDECI: Nonbond update at step 2960 UPDECI: Nonbond update at step 2980 DYNA> 3000 6.00000 -3627.49776 2040.44099 -5667.93875 299.05246 DYNA PROP> 21.55337 -3606.75193 2099.74860 20.74583 1109.03764 DYNA INTERN> 682.81322 988.04022 0.00000 365.60406 299.71290 DYNA EXTERN> -1801.82368 -3642.27307 0.00000 -2560.01240 0.00000 DYNA PRESS> 0.00000 -739.35843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 6.00000 -3626.45015 2046.65018 -5673.10033 299.96249 AVER PROP> 21.36108 -3606.65540 2106.04800 19.79476 2096.77699 AVER INTERN> 675.10393 948.41226 0.00000 396.73576 306.15858 AVER EXTERN> -1851.81115 -3594.79400 0.00000 -2552.90571 0.00000 AVER PRESS> 0.00000 -1397.85133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 6.00000 1.46021 24.06017 24.67228 3.52632 FLUC PROP> 0.22980 0.93704 23.37190 1.17649 767.81854 FLUC INTERN> 17.75674 18.84349 0.00000 11.59236 12.22122 FLUC EXTERN> 23.25619 19.48453 0.00000 18.12994 0.00000 FLUC PRESS> 0.00000 511.87903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.58505693E-03 -2.58505693E-03 E AT STEP 0 : -3605.3616 -3605.3616 CORR. COEFFICIENT : -0.79638076 -0.79638076 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3000 6.00000 -3627.49776 2040.44099 -5667.93875 299.05246 DYNA PROP> 21.55337 -3616.56865 2099.74860 10.92911 1109.03764 DYNA INTERN> 682.81322 988.04022 0.00000 365.60406 299.71290 DYNA EXTERN> -1801.82368 -3642.27307 0.00000 -2560.01240 0.00000 DYNA PRESS> 0.00000 -739.35843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3000 UPDECI: Nonbond update at step 3020 UPDECI: Nonbond update at step 3040 UPDECI: Nonbond update at step 3060 UPDECI: Nonbond update at step 3080 DYNA> 3100 6.20000 -3626.77916 2065.97304 -5692.75220 302.79450 DYNA PROP> 21.17055 -3605.24419 2124.91624 21.53497 2039.00381 DYNA INTERN> 683.57667 926.89638 0.00000 393.82792 319.56945 DYNA EXTERN> -1858.40051 -3610.29383 0.00000 -2547.92828 0.00000 DYNA PRESS> 0.00000 -1359.33587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3100 UPDECI: Nonbond update at step 3120 UPDECI: Nonbond update at step 3140 UPDECI: Nonbond update at step 3160 UPDECI: Nonbond update at step 3180 DYNA> 3200 6.40000 -3625.32449 2067.43479 -5692.75928 303.00874 DYNA PROP> 21.35037 -3605.25303 2127.22722 20.07146 1650.90127 DYNA INTERN> 679.55802 926.70829 0.00000 374.79954 314.89959 DYNA EXTERN> -1804.46026 -3648.56197 0.00000 -2535.70249 0.00000 DYNA PRESS> 0.00000 -1100.60085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3200 6.40000 -3625.32449 2067.43479 -5692.75928 303.00874 DYNA PROP> 21.35037 -3606.29623 2127.22722 19.02826 1650.90127 DYNA INTERN> 679.55802 926.70829 0.00000 374.79954 314.89959 DYNA EXTERN> -1804.46026 -3648.56197 0.00000 -2535.70249 0.00000 DYNA PRESS> 0.00000 -1100.60085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3200 UPDECI: Nonbond update at step 3220 UPDECI: Nonbond update at step 3240 UPDECI: Nonbond update at step 3260 UPDECI: Nonbond update at step 3280 DYNA> 3300 6.60000 -3625.13477 2089.67518 -5714.80996 306.26835 DYNA PROP> 21.63975 -3604.92472 2150.13174 20.21005 1037.66236 DYNA INTERN> 678.06166 951.55106 0.00000 389.72787 301.29720 DYNA EXTERN> -1847.92217 -3651.59718 0.00000 -2535.92840 0.00000 DYNA PRESS> 0.00000 -691.77490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3300 UPDECI: Nonbond update at step 3320 UPDECI: Nonbond update at step 3340 UPDECI: Nonbond update at step 3360 UPDECI: Nonbond update at step 3380 DYNA> 3400 6.80000 -3624.31605 2069.98250 -5694.29855 303.38214 DYNA PROP> 21.62894 -3605.34376 2131.24297 18.97229 2135.70785 DYNA INTERN> 674.39195 961.56847 0.00000 394.58687 309.85869 DYNA EXTERN> -1869.92134 -3611.11325 0.00000 -2553.66994 0.00000 DYNA PRESS> 0.00000 -1423.80523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99129 OLD TEMPERATURE - 303.3821 NEW TEMPERATURE - 298.1218 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 40.440852 VELOCITY : -1.29305338E-14 -9.28245610E-15 6.47273734E-03 ANGULAR MOMENTUM : 277.43990 -431.86936 -1.08726357E-08 KINETIC ENERGY : 0.59367671 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3400 6.80000 -3660.82136 2033.47719 -5694.29855 298.03182 DYNA PROP> 21.62894 -3640.40390 2094.72665 20.41747 2130.81767 DYNA INTERN> 674.39195 961.56847 0.00000 394.58687 309.85869 DYNA EXTERN> -1869.92134 -3611.11325 0.00000 -2553.66994 0.00000 DYNA PRESS> 0.00000 -1420.54512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3400 UPDECI: Nonbond update at step 3420 UPDECI: Nonbond update at step 3440 UPDECI: Nonbond update at step 3460 UPDECI: Nonbond update at step 3480 DYNA> 3500 7.00000 -3662.76658 2023.68209 -5686.44867 296.59623 DYNA PROP> 21.58389 -3643.25815 2083.52829 19.50844 899.67058 DYNA INTERN> 679.00135 910.10628 0.00000 427.53169 296.17441 DYNA EXTERN> -1822.73095 -3618.43215 0.00000 -2558.09930 0.00000 DYNA PRESS> 0.00000 -599.78039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3500 UPDECI: Nonbond update at step 3520 UPDECI: Nonbond update at step 3540 UPDECI: Nonbond update at step 3560 UPDECI: Nonbond update at step 3580 DYNA> 3600 7.20000 -3664.61839 2016.26310 -5680.88149 295.50888 DYNA PROP> 21.16077 -3644.22010 2074.56684 20.39828 2712.29830 DYNA INTERN> 671.78336 956.97682 0.00000 354.98586 327.47829 DYNA EXTERN> -1842.20446 -3585.26929 0.00000 -2564.63208 0.00000 DYNA PRESS> 0.00000 -1808.19887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3600 7.20000 -3664.61839 2016.26310 -5680.88149 295.50888 DYNA PROP> 21.16077 -3658.17448 2074.56684 6.44390 2712.29830 DYNA INTERN> 671.78336 956.97682 0.00000 354.98586 327.47829 DYNA EXTERN> -1842.20446 -3585.26929 0.00000 -2564.63208 0.00000 DYNA PRESS> 0.00000 -1808.19887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3600 UPDECI: Nonbond update at step 3620 UPDECI: Nonbond update at step 3640 UPDECI: Nonbond update at step 3660 UPDECI: Nonbond update at step 3680 DYNA> 3700 7.40000 -3662.35608 2029.45977 -5691.81585 297.44302 DYNA PROP> 21.61234 -3644.58827 2090.44959 17.76781 2733.41801 DYNA INTERN> 684.25226 929.35681 0.00000 404.93718 290.19226 DYNA EXTERN> -1838.69959 -3601.93362 0.00000 -2559.92116 0.00000 DYNA PRESS> 0.00000 -1822.27868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3700 UPDECI: Nonbond update at step 3720 UPDECI: Nonbond update at step 3740 UPDECI: Nonbond update at step 3760 UPDECI: Nonbond update at step 3780 DYNA> 3800 7.60000 -3661.80800 2042.89978 -5704.70778 299.41283 DYNA PROP> 21.73847 -3644.42484 2104.33559 17.38316 1124.67800 DYNA INTERN> 694.39367 944.33498 0.00000 375.22985 293.48470 DYNA EXTERN> -1820.59997 -3626.51283 0.00000 -2565.03818 0.00000 DYNA PRESS> 0.00000 -749.78534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 3800 7.60000 -3661.80800 2042.89978 -5704.70778 299.41283 DYNA PROP> 21.73847 -3642.47226 2104.33559 19.33574 1124.67800 DYNA INTERN> 694.39367 944.33498 0.00000 375.22985 293.48470 DYNA EXTERN> -1820.59997 -3626.51283 0.00000 -2565.03818 0.00000 DYNA PRESS> 0.00000 -749.78534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3800 UPDECI: Nonbond update at step 3820 UPDECI: Nonbond update at step 3840 UPDECI: Nonbond update at step 3860 UPDECI: Nonbond update at step 3880 DYNA> 3900 7.80000 -3662.85658 2008.50377 -5671.36035 294.37165 DYNA PROP> 21.36822 -3644.99978 2069.23245 17.85680 2039.75743 DYNA INTERN> 674.09836 951.28123 0.00000 389.45217 318.29856 DYNA EXTERN> -1820.49430 -3606.23326 0.00000 -2577.76311 0.00000 DYNA PRESS> 0.00000 -1359.83829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3900 UPDECI: Nonbond update at step 3920 UPDECI: Nonbond update at step 3940 UPDECI: Nonbond update at step 3960 UPDECI: Nonbond update at step 3980 DYNA> 4000 8.00000 -3664.87450 2046.01756 -5710.89206 299.86978 DYNA PROP> 21.38861 -3645.05782 2104.96173 19.81668 1063.97927 DYNA INTERN> 682.84994 948.66594 0.00000 374.61162 305.33303 DYNA EXTERN> -1825.62914 -3610.81124 0.00000 -2585.91221 0.00000 DYNA PRESS> 0.00000 -709.31951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 8.00000 -3648.45643 2045.57181 -5694.02825 299.80445 AVER PROP> 21.41896 -3628.58555 2105.17470 19.87088 2037.90194 AVER INTERN> 675.64141 949.81927 0.00000 385.79319 308.89151 AVER EXTERN> -1837.97326 -3618.07278 0.00000 -2558.12758 0.00000 AVER PRESS> 0.00000 -1358.60129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 8.00000 18.91350 26.49304 27.30296 3.88289 FLUC PROP> 0.25483 19.02863 25.95012 1.40880 779.14199 FLUC INTERN> 17.97849 21.53639 0.00000 16.20177 12.37337 FLUC EXTERN> 20.44663 17.08028 0.00000 13.91198 0.00000 FLUC PRESS> 0.00000 519.42799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.65709296E-02 -5.65709296E-02 E AT STEP 0 : -3600.2718 -3600.2718 CORR. COEFFICIENT : -0.85821251 -0.85821251 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4000 8.00000 -3664.87450 2046.01756 -5710.89206 299.86978 DYNA PROP> 21.38861 -3645.56814 2104.96173 19.30636 1063.97927 DYNA INTERN> 682.84994 948.66594 0.00000 374.61162 305.33303 DYNA EXTERN> -1825.62914 -3610.81124 0.00000 -2585.91221 0.00000 DYNA PRESS> 0.00000 -709.31951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4000 UPDECI: Nonbond update at step 4020 UPDECI: Nonbond update at step 4040 UPDECI: Nonbond update at step 4060 UPDECI: Nonbond update at step 4080 DYNA> 4100 8.20000 -3665.26031 2040.73148 -5705.99179 299.09503 DYNA PROP> 21.19228 -3644.66177 2098.73066 20.59855 2325.29518 DYNA INTERN> 684.20790 941.81218 0.00000 358.27102 309.63062 DYNA EXTERN> -1809.65000 -3601.48194 0.00000 -2588.78157 0.00000 DYNA PRESS> 0.00000 -1550.19679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4100 UPDECI: Nonbond update at step 4120 UPDECI: Nonbond update at step 4140 UPDECI: Nonbond update at step 4160 UPDECI: Nonbond update at step 4180 DYNA> 4200 8.40000 -3664.17041 2025.99914 -5690.16955 296.93582 DYNA PROP> 21.37065 -3644.94419 2085.34051 19.22622 877.16020 DYNA INTERN> 672.89638 918.44776 0.00000 387.57518 319.97707 DYNA EXTERN> -1803.87206 -3602.86596 0.00000 -2582.32792 0.00000 DYNA PRESS> 0.00000 -584.77347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4200 8.40000 -3664.17041 2025.99914 -5690.16955 296.93582 DYNA PROP> 21.37065 -3647.64979 2085.34051 16.52062 877.16020 DYNA INTERN> 672.89638 918.44776 0.00000 387.57518 319.97707 DYNA EXTERN> -1803.87206 -3602.86596 0.00000 -2582.32792 0.00000 DYNA PRESS> 0.00000 -584.77347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4200 UPDECI: Nonbond update at step 4220 UPDECI: Nonbond update at step 4240 UPDECI: Nonbond update at step 4260 UPDECI: Nonbond update at step 4280 DYNA> 4300 8.60000 -3664.19652 2028.78066 -5692.97718 297.34349 DYNA PROP> 21.44606 -3644.59648 2088.02642 19.60004 2187.96101 DYNA INTERN> 679.02098 967.24861 0.00000 375.65821 315.88756 DYNA EXTERN> -1835.30566 -3617.87073 0.00000 -2577.61616 0.00000 DYNA PRESS> 0.00000 -1458.64068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4300 UPDECI: Nonbond update at step 4320 UPDECI: Nonbond update at step 4340 UPDECI: Nonbond update at step 4360 UPDECI: Nonbond update at step 4380 DYNA> 4400 8.80000 -3662.68150 2035.14505 -5697.82655 298.27627 DYNA PROP> 21.75447 -3644.54712 2096.44522 18.13438 1736.79153 DYNA INTERN> 667.18173 942.96768 0.00000 368.44861 316.98938 DYNA EXTERN> -1816.81753 -3610.92845 0.00000 -2565.66797 0.00000 DYNA PRESS> 0.00000 -1157.86102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4400 8.80000 -3662.68150 2035.14505 -5697.82655 298.27627 DYNA PROP> 21.75447 -3635.24412 2096.44522 27.43738 1736.79153 DYNA INTERN> 667.18173 942.96768 0.00000 368.44861 316.98938 DYNA EXTERN> -1816.81753 -3610.92845 0.00000 -2565.66797 0.00000 DYNA PRESS> 0.00000 -1157.86102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4400 UPDECI: Nonbond update at step 4420 UPDECI: Nonbond update at step 4440 UPDECI: Nonbond update at step 4460 UPDECI: Nonbond update at step 4480 DYNA> 4500 9.00000 -3665.57468 2051.71345 -5717.28813 300.70458 DYNA PROP> 20.91756 -3643.46869 2109.53711 22.10599 1198.09557 DYNA INTERN> 671.38925 927.99451 0.00000 375.66213 305.72978 DYNA EXTERN> -1794.93738 -3630.50116 0.00000 -2572.62526 0.00000 DYNA PRESS> 0.00000 -798.73038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4500 UPDECI: Nonbond update at step 4520 UPDECI: Nonbond update at step 4540 UPDECI: Nonbond update at step 4560 UPDECI: Nonbond update at step 4580 DYNA> 4600 9.20000 -3666.63631 2074.13987 -5740.77619 303.99146 DYNA PROP> 21.21758 -3644.14836 2131.88397 22.48795 1017.34451 DYNA INTERN> 663.40889 911.88309 0.00000 384.64997 316.83980 DYNA EXTERN> -1825.07184 -3622.89776 0.00000 -2569.58833 0.00000 DYNA PRESS> 0.00000 -678.22968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4600 9.20000 -3666.63631 2074.13987 -5740.77619 303.99146 DYNA PROP> 21.21758 -3646.91649 2131.88397 19.71982 1017.34451 DYNA INTERN> 663.40889 911.88309 0.00000 384.64997 316.83980 DYNA EXTERN> -1825.07184 -3622.89776 0.00000 -2569.58833 0.00000 DYNA PRESS> 0.00000 -678.22968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4600 UPDECI: Nonbond update at step 4620 UPDECI: Nonbond update at step 4640 UPDECI: Nonbond update at step 4660 UPDECI: Nonbond update at step 4680 DYNA> 4700 9.40000 -3662.41380 2035.92422 -5698.33802 298.39047 DYNA PROP> 21.89001 -3643.87500 2097.71562 18.53880 2523.68067 DYNA INTERN> 695.35368 930.22828 0.00000 385.67022 302.70680 DYNA EXTERN> -1823.39405 -3622.10765 0.00000 -2566.79530 0.00000 DYNA PRESS> 0.00000 -1682.45378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4700 UPDECI: Nonbond update at step 4720 UPDECI: Nonbond update at step 4740 UPDECI: Nonbond update at step 4760 UPDECI: Nonbond update at step 4780 DYNA> 4800 9.60000 -3662.25832 1997.02595 -5659.28427 292.68943 DYNA PROP> 21.74484 -3644.11975 2058.87667 18.13857 2526.57540 DYNA INTERN> 674.30973 976.78759 0.00000 397.80951 317.30402 DYNA EXTERN> -1797.30314 -3668.70739 0.00000 -2559.48460 0.00000 DYNA PRESS> 0.00000 -1684.38360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 4800 9.60000 -3662.25832 1997.02595 -5659.28427 292.68943 DYNA PROP> 21.74484 -3638.53056 2058.87667 23.72776 2526.57540 DYNA INTERN> 674.30973 976.78759 0.00000 397.80951 317.30402 DYNA EXTERN> -1797.30314 -3668.70739 0.00000 -2559.48460 0.00000 DYNA PRESS> 0.00000 -1684.38360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4800 UPDECI: Nonbond update at step 4820 UPDECI: Nonbond update at step 4840 UPDECI: Nonbond update at step 4860 UPDECI: Nonbond update at step 4880 DYNA> 4900 9.80000 -3664.97022 2074.08731 -5739.05753 303.98375 DYNA PROP> 21.24245 -3643.25824 2132.50741 21.71198 2392.59717 DYNA INTERN> 676.86495 908.71600 0.00000 392.13466 299.09749 DYNA EXTERN> -1837.59979 -3608.34359 0.00000 -2569.92725 0.00000 DYNA PRESS> 0.00000 -1595.06478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 4900 UPDECI: Nonbond update at step 4920 UPDECI: Nonbond update at step 4940 UPDECI: Nonbond update at step 4960 UPDECI: Nonbond update at step 4980 DYNA> 5000 10.00000 -3663.42430 2047.15164 -5710.57594 300.03599 DYNA PROP> 21.35137 -3642.31508 2105.96729 21.10922 1506.76651 DYNA INTERN> 689.51382 940.47021 0.00000 396.56522 300.98835 DYNA EXTERN> -1851.57436 -3623.70606 0.00000 -2562.83311 0.00000 DYNA PRESS> 0.00000 -1004.51101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 10.00000 -3663.95817 2035.14159 -5699.09976 298.27576 AVER PROP> 21.42778 -3644.07574 2094.79240 19.88243 2124.41438 AVER INTERN> 675.21645 939.91716 0.00000 385.35486 312.21282 AVER EXTERN> -1816.43072 -3621.78901 0.00000 -2573.58132 0.00000 AVER PRESS> 0.00000 -1416.27625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 10.00000 1.34132 24.68375 25.44266 3.61772 FLUC PROP> 0.27756 0.62733 24.00540 1.36813 762.06487 FLUC INTERN> 20.02070 23.95724 0.00000 12.57719 11.58003 FLUC EXTERN> 18.99048 18.02233 0.00000 10.06403 0.00000 FLUC PRESS> 0.00000 508.04325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.83700343E-03 1.83700343E-03 E AT STEP 0 : -3644.9952 -3644.9952 CORR. COEFFICIENT : 0.84533001 0.84533001 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 5000 10.00000 -3663.42430 2047.15164 -5710.57594 300.03599 DYNA PROP> 21.35137 -3646.35979 2105.96729 17.06451 1506.76651 DYNA INTERN> 689.51382 940.47021 0.00000 396.56522 300.98835 DYNA EXTERN> -1851.57436 -3623.70606 0.00000 -2562.83311 0.00000 DYNA PRESS> 0.00000 -1004.51101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5000 UPDECI: Nonbond update at step 5020 UPDECI: Nonbond update at step 5040 UPDECI: Nonbond update at step 5060 UPDECI: Nonbond update at step 5080 DYNA> 5100 10.20000 -3660.23112 2029.64489 -5689.87601 297.47015 DYNA PROP> 21.84851 -3642.83777 2091.35423 17.39334 1691.56965 DYNA INTERN> 658.91326 961.71277 0.00000 407.95161 317.85605 DYNA EXTERN> -1857.83277 -3605.30446 0.00000 -2573.17247 0.00000 DYNA PRESS> 0.00000 -1127.71310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5100 UPDECI: Nonbond update at step 5120 UPDECI: Nonbond update at step 5140 UPDECI: Nonbond update at step 5160 UPDECI: Nonbond update at step 5180 DYNA> 5200 10.40000 -3662.29433 2024.83002 -5687.12435 296.76447 DYNA PROP> 21.60952 -3642.56796 2085.14833 19.72637 1432.87647 DYNA INTERN> 680.14387 957.31611 0.00000 414.02118 304.31411 DYNA EXTERN> -1821.04277 -3675.76781 0.00000 -2546.10904 0.00000 DYNA PRESS> 0.00000 -955.25098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 5200 10.40000 -3662.29433 2024.83002 -5687.12435 296.76447 DYNA PROP> 21.60952 -3639.85327 2085.14833 22.44106 1432.87647 DYNA INTERN> 680.14387 957.31611 0.00000 414.02118 304.31411 DYNA EXTERN> -1821.04277 -3675.76781 0.00000 -2546.10904 0.00000 DYNA PRESS> 0.00000 -955.25098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5200 UPDECI: Nonbond update at step 5220 UPDECI: Nonbond update at step 5240 UPDECI: Nonbond update at step 5260 UPDECI: Nonbond update at step 5280 DYNA> 5300 10.60000 -3664.74216 2117.95206 -5782.69422 310.41269 DYNA PROP> 21.06252 -3642.33662 2175.62869 22.40555 1855.58940 DYNA INTERN> 662.59323 899.51524 0.00000 403.89844 316.22568 DYNA EXTERN> -1865.14401 -3661.86674 0.00000 -2537.91608 0.00000 DYNA PRESS> 0.00000 -1237.05960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5300 UPDECI: Nonbond update at step 5320 UPDECI: Nonbond update at step 5340 UPDECI: Nonbond update at step 5360 UPDECI: Nonbond update at step 5380 DYNA> 5400 10.80000 -3661.35411 2045.23430 -5706.58841 299.75498 DYNA PROP> 21.63537 -3642.06379 2105.60611 19.29033 1857.82311 DYNA INTERN> 674.29875 938.95707 0.00000 409.04621 305.43837 DYNA EXTERN> -1860.20022 -3645.05029 0.00000 -2529.07830 0.00000 DYNA PRESS> 0.00000 -1238.54874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 5400 10.80000 -3661.35411 2045.23430 -5706.58841 299.75498 DYNA PROP> 21.63537 -3647.96879 2105.60611 13.38532 1857.82311 DYNA INTERN> 674.29875 938.95707 0.00000 409.04621 305.43837 DYNA EXTERN> -1860.20022 -3645.05029 0.00000 -2529.07830 0.00000 DYNA PRESS> 0.00000 -1238.54874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5400 UPDECI: Nonbond update at step 5420 UPDECI: Nonbond update at step 5440 UPDECI: Nonbond update at step 5460 UPDECI: Nonbond update at step 5480 DYNA> 5500 11.00000 -3663.94709 2092.33124 -5756.27833 306.65763 DYNA PROP> 21.25776 -3643.02019 2151.61519 20.92690 2092.20856 DYNA INTERN> 686.57471 924.17531 0.00000 401.58468 298.79496 DYNA EXTERN> -1842.84481 -3691.51310 0.00000 -2533.05010 0.00000 DYNA PRESS> 0.00000 -1394.80571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5500 UPDECI: Nonbond update at step 5520 UPDECI: Nonbond update at step 5540 UPDECI: Nonbond update at step 5560 UPDECI: Nonbond update at step 5580 DYNA> 5600 11.20000 -3662.80047 2045.46973 -5708.27021 299.78948 DYNA PROP> 21.41022 -3642.86233 2105.65358 19.93814 2542.08062 DYNA INTERN> 670.80586 978.85038 0.00000 384.72259 295.61802 DYNA EXTERN> -1863.96557 -3626.69593 0.00000 -2547.60556 0.00000 DYNA PRESS> 0.00000 -1694.72041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 5600 11.20000 -3662.80047 2045.46973 -5708.27021 299.78948 DYNA PROP> 21.41022 -3645.11608 2105.65358 17.68440 2542.08062 DYNA INTERN> 670.80586 978.85038 0.00000 384.72259 295.61802 DYNA EXTERN> -1863.96557 -3626.69593 0.00000 -2547.60556 0.00000 DYNA PRESS> 0.00000 -1694.72041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5600 UPDECI: Nonbond update at step 5620 UPDECI: Nonbond update at step 5640 UPDECI: Nonbond update at step 5660 UPDECI: Nonbond update at step 5680 DYNA> 5700 11.40000 -3661.79017 2037.23963 -5699.02981 298.58326 DYNA PROP> 21.67720 -3642.63212 2098.63757 19.15805 2498.70073 DYNA INTERN> 667.76284 996.76813 0.00000 382.93988 310.48136 DYNA EXTERN> -1846.15136 -3657.34406 0.00000 -2553.48659 0.00000 DYNA PRESS> 0.00000 -1665.80049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5700 UPDECI: Nonbond update at step 5720 UPDECI: Nonbond update at step 5740 UPDECI: Nonbond update at step 5760 UPDECI: Nonbond update at step 5780 DYNA> 5800 11.60000 -3662.56782 2030.89999 -5693.46781 297.65410 DYNA PROP> 21.42296 -3642.32193 2091.16476 20.24589 1178.26624 DYNA INTERN> 661.59486 984.40905 0.00000 368.38695 316.31155 DYNA EXTERN> -1857.56250 -3604.97643 0.00000 -2561.63129 0.00000 DYNA PRESS> 0.00000 -785.51083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 5800 11.60000 -3662.56782 2030.89999 -5693.46781 297.65410 DYNA PROP> 21.42296 -3647.15122 2091.16476 15.41660 1178.26624 DYNA INTERN> 661.59486 984.40905 0.00000 368.38695 316.31155 DYNA EXTERN> -1857.56250 -3604.97643 0.00000 -2561.63129 0.00000 DYNA PRESS> 0.00000 -785.51083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5800 UPDECI: Nonbond update at step 5820 UPDECI: Nonbond update at step 5840 UPDECI: Nonbond update at step 5860 UPDECI: Nonbond update at step 5880 DYNA> 5900 11.80000 -3663.12213 2013.37520 -5676.49733 295.08562 DYNA PROP> 21.59154 -3642.94077 2074.04440 20.18136 570.31851 DYNA INTERN> 654.26879 979.05282 0.00000 373.66245 343.32454 DYNA EXTERN> -1817.65598 -3637.66350 0.00000 -2571.48645 0.00000 DYNA PRESS> 0.00000 -380.21234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 5900 UPDECI: Nonbond update at step 5920 UPDECI: Nonbond update at step 5940 UPDECI: Nonbond update at step 5960 UPDECI: Nonbond update at step 5980 DYNA> 6000 12.00000 -3664.31160 2069.77162 -5734.08323 303.35123 DYNA PROP> 21.35098 -3642.85628 2129.50762 21.45532 2290.64927 DYNA INTERN> 654.64782 978.11682 0.00000 384.29236 298.68694 DYNA EXTERN> -1830.04451 -3660.81730 0.00000 -2558.96536 0.00000 DYNA PRESS> 0.00000 -1527.09951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 12.00000 -3662.57983 2051.21042 -5713.79025 300.63085 AVER PROP> 21.51747 -3642.52018 2111.38840 20.05965 2026.57283 AVER INTERN> 678.48141 950.90394 0.00000 394.54101 307.57248 AVER EXTERN> -1844.61745 -3649.28139 0.00000 -2551.39026 0.00000 AVER PRESS> 0.00000 -1351.04855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 12.00000 1.25299 25.48259 26.28010 3.73480 FLUC PROP> 0.24466 0.37812 24.76213 1.29489 667.21490 FLUC INTERN> 19.42320 22.66381 0.00000 12.22597 13.56301 FLUC EXTERN> 17.67406 21.80967 0.00000 14.95116 0.00000 FLUC PRESS> 0.00000 444.80994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.14641924E-04 -4.14641924E-04 E AT STEP 0 : -3642.3127 -3642.3127 CORR. COEFFICIENT : -0.31656087 -0.31656087 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 6000 12.00000 -3664.31160 2069.77162 -5734.08323 303.35123 DYNA PROP> 21.35098 -3645.93391 2129.50762 18.37769 2290.64927 DYNA INTERN> 654.64782 978.11682 0.00000 384.29236 298.68694 DYNA EXTERN> -1830.04451 -3660.81730 0.00000 -2558.96536 0.00000 DYNA PRESS> 0.00000 -1527.09951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6000 UPDECI: Nonbond update at step 6020 UPDECI: Nonbond update at step 6040 UPDECI: Nonbond update at step 6060 UPDECI: Nonbond update at step 6080 DYNA> 6100 12.20000 -3664.40504 2099.97831 -5764.38335 307.77841 DYNA PROP> 21.65316 -3643.35267 2160.83278 21.05237 1984.35973 DYNA INTERN> 681.61324 929.71915 0.00000 372.53909 283.15346 DYNA EXTERN> -1841.99353 -3623.24815 0.00000 -2566.16661 0.00000 DYNA PRESS> 0.00000 -1322.90648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6100 UPDECI: Nonbond update at step 6120 UPDECI: Nonbond update at step 6140 UPDECI: Nonbond update at step 6160 UPDECI: Nonbond update at step 6180 DYNA> 6200 12.40000 -3664.70694 2064.45094 -5729.15788 302.57142 DYNA PROP> 21.64994 -3643.92556 2125.02309 20.78138 1852.04002 DYNA INTERN> 665.55507 967.37308 0.00000 395.08949 296.44945 DYNA EXTERN> -1824.57939 -3661.48817 0.00000 -2567.55740 0.00000 DYNA PRESS> 0.00000 -1234.69335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 6200 12.40000 -3664.70694 2064.45094 -5729.15788 302.57142 DYNA PROP> 21.64994 -3650.20322 2125.02309 14.50372 1852.04002 DYNA INTERN> 665.55507 967.37308 0.00000 395.08949 296.44945 DYNA EXTERN> -1824.57939 -3661.48817 0.00000 -2567.55740 0.00000 DYNA PRESS> 0.00000 -1234.69335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6200 UPDECI: Nonbond update at step 6220 UPDECI: Nonbond update at step 6240 UPDECI: Nonbond update at step 6260 UPDECI: Nonbond update at step 6280 DYNA> 6300 12.60000 -3664.43481 2040.43577 -5704.87058 299.05169 DYNA PROP> 21.37917 -3642.93372 2100.14621 21.50109 1971.03363 DYNA INTERN> 684.33273 939.51513 0.00000 413.36467 306.34154 DYNA EXTERN> -1842.08285 -3644.31721 0.00000 -2562.02458 0.00000 DYNA PRESS> 0.00000 -1314.02242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6300 UPDECI: Nonbond update at step 6320 UPDECI: Nonbond update at step 6340 UPDECI: Nonbond update at step 6360 UPDECI: Nonbond update at step 6380 DYNA> 6400 12.80000 -3661.21368 2020.60460 -5681.81828 296.14518 DYNA PROP> 22.18028 -3643.34378 2084.04010 17.86990 1773.46990 DYNA INTERN> 703.96488 976.13946 0.00000 377.73437 300.80154 DYNA EXTERN> -1830.33296 -3645.63422 0.00000 -2564.49135 0.00000 DYNA PRESS> 0.00000 -1182.31327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 6400 12.80000 -3661.21368 2020.60460 -5681.81828 296.14518 DYNA PROP> 22.18028 -3643.69199 2084.04010 17.52169 1773.46990 DYNA INTERN> 703.96488 976.13946 0.00000 377.73437 300.80154 DYNA EXTERN> -1830.33296 -3645.63422 0.00000 -2564.49135 0.00000 DYNA PRESS> 0.00000 -1182.31327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6400 UPDECI: Nonbond update at step 6420 UPDECI: Nonbond update at step 6440 UPDECI: Nonbond update at step 6460 UPDECI: Nonbond update at step 6480 DYNA> 6500 13.00000 -3663.13696 2070.79058 -5733.92753 303.50057 DYNA PROP> 21.39804 -3642.96446 2131.40217 20.17250 2129.41372 DYNA INTERN> 649.61937 972.48291 0.00000 384.10499 304.31041 DYNA EXTERN> -1846.59702 -3636.60117 0.00000 -2561.24702 0.00000 DYNA PRESS> 0.00000 -1419.60915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6500 UPDECI: Nonbond update at step 6520 UPDECI: Nonbond update at step 6540 UPDECI: Nonbond update at step 6560 UPDECI: Nonbond update at step 6580 DYNA> 6600 13.20000 -3664.10902 2046.65935 -5710.76836 299.96384 DYNA PROP> 21.63350 -3644.18324 2107.45491 19.92578 2548.69062 DYNA INTERN> 700.91590 960.10901 0.00000 402.94198 300.18255 DYNA EXTERN> -1834.79145 -3664.22439 0.00000 -2575.90196 0.00000 DYNA PRESS> 0.00000 -1699.12708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 6600 13.20000 -3664.10902 2046.65935 -5710.76836 299.96384 DYNA PROP> 21.63350 -3636.54367 2107.45491 27.56534 2548.69062 DYNA INTERN> 700.91590 960.10901 0.00000 402.94198 300.18255 DYNA EXTERN> -1834.79145 -3664.22439 0.00000 -2575.90196 0.00000 DYNA PRESS> 0.00000 -1699.12708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6600 UPDECI: Nonbond update at step 6620 UPDECI: Nonbond update at step 6640 UPDECI: Nonbond update at step 6660 UPDECI: Nonbond update at step 6680 DYNA> 6700 13.40000 -3663.70597 2064.43960 -5728.14557 302.56976 DYNA PROP> 21.80352 -3643.66343 2125.03288 20.04254 1433.80379 DYNA INTERN> 665.84896 920.12611 0.00000 383.91331 312.51032 DYNA EXTERN> -1804.26097 -3645.96195 0.00000 -2560.32134 0.00000 DYNA PRESS> 0.00000 -955.86920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6700 UPDECI: Nonbond update at step 6720 UPDECI: Nonbond update at step 6740 UPDECI: Nonbond update at step 6760 UPDECI: Nonbond update at step 6780 DYNA> 6800 13.60000 -3662.11697 2059.45552 -5721.57249 301.83928 DYNA PROP> 21.56661 -3642.56371 2120.22737 19.55326 1419.46481 DYNA INTERN> 680.15231 962.67182 0.00000 389.86378 292.08810 DYNA EXTERN> -1858.67019 -3627.68564 0.00000 -2559.99266 0.00000 DYNA PRESS> 0.00000 -946.30987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 6800 13.60000 -3662.11697 2059.45552 -5721.57249 301.83928 DYNA PROP> 21.56661 -3642.83927 2120.22737 19.27770 1419.46481 DYNA INTERN> 680.15231 962.67182 0.00000 389.86378 292.08810 DYNA EXTERN> -1858.67019 -3627.68564 0.00000 -2559.99266 0.00000 DYNA PRESS> 0.00000 -946.30987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6800 UPDECI: Nonbond update at step 6820 UPDECI: Nonbond update at step 6840 UPDECI: Nonbond update at step 6860 UPDECI: Nonbond update at step 6880 DYNA> 6900 13.80000 -3662.09052 2074.54997 -5736.64049 304.05156 DYNA PROP> 21.48169 -3641.77915 2134.80140 20.31136 1480.07201 DYNA INTERN> 673.16095 941.47991 0.00000 390.44033 320.49033 DYNA EXTERN> -1862.99838 -3643.83197 0.00000 -2555.38165 0.00000 DYNA PRESS> 0.00000 -986.71467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 6900 UPDECI: Nonbond update at step 6920 UPDECI: Nonbond update at step 6940 UPDECI: Nonbond update at step 6960 UPDECI: Nonbond update at step 6980 DYNA> 7000 14.00000 -3662.50399 2040.53087 -5703.03486 299.06563 DYNA PROP> 21.43045 -3641.76606 2099.92860 20.73793 2602.20210 DYNA INTERN> 674.66410 927.03370 0.00000 387.82251 330.40724 DYNA EXTERN> -1827.08528 -3639.48296 0.00000 -2556.39416 0.00000 DYNA PRESS> 0.00000 -1734.80140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 14.00000 -3663.34185 2052.17277 -5715.51462 300.77190 AVER PROP> 21.64308 -3643.09203 2112.91934 20.24981 2037.14237 AVER INTERN> 682.81178 953.96063 0.00000 388.89444 301.12996 AVER EXTERN> -1837.30856 -3642.94898 0.00000 -2562.05389 0.00000 AVER PRESS> 0.00000 -1358.09492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 14.00000 1.34311 24.43136 25.17513 3.58073 FLUC PROP> 0.23032 0.66376 23.71822 1.25966 715.41066 FLUC INTERN> 17.85890 20.95572 0.00000 13.26310 12.54741 FLUC EXTERN> 18.04916 14.38061 0.00000 6.16164 0.00000 FLUC PRESS> 0.00000 476.94044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.68701461E-04 9.68701461E-04 E AT STEP 0 : -3643.5769 -3643.5769 CORR. COEFFICIENT : 0.42129743 0.42129743 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 7000 14.00000 -3662.50399 2040.53087 -5703.03486 299.06563 DYNA PROP> 21.43045 -3639.89442 2099.92860 22.60958 2602.20210 DYNA INTERN> 674.66410 927.03370 0.00000 387.82251 330.40724 DYNA EXTERN> -1827.08528 -3639.48296 0.00000 -2556.39416 0.00000 DYNA PRESS> 0.00000 -1734.80140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7000 UPDECI: Nonbond update at step 7020 UPDECI: Nonbond update at step 7040 UPDECI: Nonbond update at step 7060 UPDECI: Nonbond update at step 7080 DYNA> 7100 14.20000 -3662.34092 2056.27598 -5718.61690 301.37328 DYNA PROP> 21.37753 -3642.56797 2116.35325 19.77294 2331.99091 DYNA INTERN> 670.65652 937.07210 0.00000 387.46603 307.41198 DYNA EXTERN> -1821.33501 -3632.50759 0.00000 -2567.38092 0.00000 DYNA PRESS> 0.00000 -1554.66061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7100 UPDECI: Nonbond update at step 7120 UPDECI: Nonbond update at step 7140 UPDECI: Nonbond update at step 7160 UPDECI: Nonbond update at step 7180 DYNA> 7200 14.40000 -3663.62726 2097.04486 -5760.67212 307.34847 DYNA PROP> 21.31117 -3643.12117 2156.33433 20.50608 3894.50716 DYNA INTERN> 680.14212 905.64605 0.00000 400.72036 295.24792 DYNA EXTERN> -1855.03559 -3608.84412 0.00000 -2578.54887 0.00000 DYNA PRESS> 0.00000 -2596.33810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99215 OLD TEMPERATURE - 307.3485 NEW TEMPERATURE - 302.5422 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 41.065420 VELOCITY : 2.57221031E-14 -1.66596093E-14 8.54454085E-03 ANGULAR MOMENTUM : 548.73030 -1127.2073 4.03634686E-09 KINETIC ENERGY : 1.0345500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 7200 14.40000 -3697.56976 2063.10236 -5760.67212 302.37377 DYNA PROP> 21.31117 -3677.80415 2122.38223 19.76562 3890.33860 DYNA INTERN> 680.14212 905.64605 0.00000 400.72036 295.24792 DYNA EXTERN> -1855.03559 -3608.84412 0.00000 -2578.54887 0.00000 DYNA PRESS> 0.00000 -2593.55907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7200 UPDECI: Nonbond update at step 7220 UPDECI: Nonbond update at step 7240 UPDECI: Nonbond update at step 7260 UPDECI: Nonbond update at step 7280 DYNA> 7300 14.60000 -3698.33658 2015.35037 -5713.68695 295.37511 DYNA PROP> 20.87760 -3677.29411 2072.37188 21.04247 2047.56838 DYNA INTERN> 619.78821 948.66961 0.00000 409.54201 335.35236 DYNA EXTERN> -1826.35637 -3612.36433 0.00000 -2588.31844 0.00000 DYNA PRESS> 0.00000 -1365.04559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7300 UPDECI: Nonbond update at step 7320 UPDECI: Nonbond update at step 7340 UPDECI: Nonbond update at step 7360 UPDECI: Nonbond update at step 7380 DYNA> 7400 14.80000 -3696.00649 1991.33565 -5687.34213 291.85545 DYNA PROP> 21.33746 -3677.31868 2050.28642 18.68780 2017.99838 DYNA INTERN> 670.72944 939.02794 0.00000 399.41612 332.74116 DYNA EXTERN> -1819.07684 -3607.28280 0.00000 -2602.89715 0.00000 DYNA PRESS> 0.00000 -1345.33225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 7400 14.80000 -3696.00649 1991.33565 -5687.34213 291.85545 DYNA PROP> 21.33746 -3682.18714 2050.28642 13.81934 2017.99838 DYNA INTERN> 670.72944 939.02794 0.00000 399.41612 332.74116 DYNA EXTERN> -1819.07684 -3607.28280 0.00000 -2602.89715 0.00000 DYNA PRESS> 0.00000 -1345.33225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7400 UPDECI: Nonbond update at step 7420 UPDECI: Nonbond update at step 7440 UPDECI: Nonbond update at step 7460 UPDECI: Nonbond update at step 7480 DYNA> 7500 15.00000 -3697.53693 2034.89195 -5732.42888 298.23918 DYNA PROP> 20.80762 -3676.48886 2091.35185 21.04807 995.47711 DYNA INTERN> 660.14962 969.92997 0.00000 370.22969 294.26250 DYNA EXTERN> -1813.89694 -3628.69561 0.00000 -2584.40811 0.00000 DYNA PRESS> 0.00000 -663.65140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7500 UPDECI: Nonbond update at step 7520 UPDECI: Nonbond update at step 7540 UPDECI: Nonbond update at step 7560 UPDECI: Nonbond update at step 7580 DYNA> 7600 15.20000 -3694.18898 2054.34028 -5748.52926 301.08957 DYNA PROP> 21.13288 -3675.45533 2113.33713 18.73365 2004.24275 DYNA INTERN> 656.62871 946.83417 0.00000 394.88724 309.56405 DYNA EXTERN> -1851.84541 -3643.73523 0.00000 -2560.86280 0.00000 DYNA PRESS> 0.00000 -1336.16183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 7600 15.20000 -3694.18898 2054.34028 -5748.52926 301.08957 DYNA PROP> 21.13288 -3672.62973 2113.33713 21.55926 2004.24275 DYNA INTERN> 656.62871 946.83417 0.00000 394.88724 309.56405 DYNA EXTERN> -1851.84541 -3643.73523 0.00000 -2560.86280 0.00000 DYNA PRESS> 0.00000 -1336.16183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7600 UPDECI: Nonbond update at step 7620 UPDECI: Nonbond update at step 7640 UPDECI: Nonbond update at step 7660 UPDECI: Nonbond update at step 7680 DYNA> 7700 15.40000 -3696.69922 2044.15976 -5740.85898 299.59749 DYNA PROP> 21.02145 -3675.47132 2100.99731 21.22790 1787.10148 DYNA INTERN> 654.65868 936.44317 0.00000 400.42743 297.10398 DYNA EXTERN> -1811.25499 -3656.33831 0.00000 -2561.89894 0.00000 DYNA PRESS> 0.00000 -1191.40099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7700 UPDECI: Nonbond update at step 7720 UPDECI: Nonbond update at step 7740 UPDECI: Nonbond update at step 7760 UPDECI: Nonbond update at step 7780 DYNA> 7800 15.60000 -3696.09645 2060.79433 -5756.89078 302.03550 DYNA PROP> 21.09995 -3675.86842 2118.46227 20.22804 1404.64712 DYNA INTERN> 658.39716 931.24965 0.00000 403.40418 291.22846 DYNA EXTERN> -1821.72253 -3661.59598 0.00000 -2557.85174 0.00000 DYNA PRESS> 0.00000 -936.43141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 7800 15.60000 -3696.09645 2060.79433 -5756.89078 302.03550 DYNA PROP> 21.09995 -3672.31582 2118.46227 23.78064 1404.64712 DYNA INTERN> 658.39716 931.24965 0.00000 403.40418 291.22846 DYNA EXTERN> -1821.72253 -3661.59598 0.00000 -2557.85174 0.00000 DYNA PRESS> 0.00000 -936.43141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7800 UPDECI: Nonbond update at step 7820 UPDECI: Nonbond update at step 7840 UPDECI: Nonbond update at step 7860 UPDECI: Nonbond update at step 7880 DYNA> 7900 15.80000 -3697.47011 2038.33137 -5735.80148 298.74327 DYNA PROP> 20.92801 -3676.16987 2094.72815 21.30024 3225.42425 DYNA INTERN> 678.27590 923.21182 0.00000 414.60042 302.34419 DYNA EXTERN> -1818.72332 -3663.83605 0.00000 -2571.67445 0.00000 DYNA PRESS> 0.00000 -2150.28284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 7900 UPDECI: Nonbond update at step 7920 UPDECI: Nonbond update at step 7940 UPDECI: Nonbond update at step 7960 UPDECI: Nonbond update at step 7980 DYNA> 8000 16.00000 -3696.02681 2050.35882 -5746.38562 300.50604 DYNA PROP> 21.12607 -3675.18107 2108.12813 20.84574 1784.85893 DYNA INTERN> 670.77579 925.39500 0.00000 379.63821 302.22275 DYNA EXTERN> -1800.12715 -3648.96293 0.00000 -2575.32729 0.00000 DYNA PRESS> 0.00000 -1189.90595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 16.00000 -3689.11766 2038.95241 -5728.07007 298.83429 AVER PROP> 21.28575 -3669.52607 2097.72673 19.59159 2139.60812 AVER INTERN> 668.11485 947.91728 0.00000 386.66821 310.22910 AVER EXTERN> -1834.59965 -3631.15287 0.00000 -2575.24698 0.00000 AVER PRESS> 0.00000 -1426.40541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 16.00000 13.44312 28.54329 26.45846 4.18338 FLUC PROP> 0.26522 13.58862 28.13494 1.37388 784.24718 FLUC INTERN> 17.85542 21.79322 0.00000 13.91403 11.99649 FLUC EXTERN> 18.92774 23.04096 0.00000 14.03359 0.00000 FLUC PRESS> 0.00000 522.83145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.12765798E-02 -3.12765798E-02 E AT STEP 0 : -3653.8721 -3653.8721 CORR. COEFFICIENT : -0.66443596 -0.66443596 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 8000 16.00000 -3696.02681 2050.35882 -5746.38562 300.50604 DYNA PROP> 21.12607 -3674.70542 2108.12813 21.32139 1784.85893 DYNA INTERN> 670.77579 925.39500 0.00000 379.63821 302.22275 DYNA EXTERN> -1800.12715 -3648.96293 0.00000 -2575.32729 0.00000 DYNA PRESS> 0.00000 -1189.90595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8000 UPDECI: Nonbond update at step 8020 UPDECI: Nonbond update at step 8040 UPDECI: Nonbond update at step 8060 UPDECI: Nonbond update at step 8080 DYNA> 8100 16.20000 -3694.13472 2007.39677 -5701.53149 294.20941 DYNA PROP> 21.41000 -3674.30891 2066.24363 19.82581 2827.89619 DYNA INTERN> 678.56428 953.47333 0.00000 388.81253 312.27774 DYNA EXTERN> -1833.80223 -3628.15007 0.00000 -2572.70707 0.00000 DYNA PRESS> 0.00000 -1885.26412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8100 UPDECI: Nonbond update at step 8120 UPDECI: Nonbond update at step 8140 UPDECI: Nonbond update at step 8160 UPDECI: Nonbond update at step 8180 DYNA> 8200 16.40000 -3692.97051 2049.92268 -5742.89319 300.44212 DYNA PROP> 21.30282 -3673.74572 2108.66206 19.22479 2062.86653 DYNA INTERN> 682.95089 940.09101 0.00000 361.05296 302.22463 DYNA EXTERN> -1844.26840 -3627.18063 0.00000 -2557.76365 0.00000 DYNA PRESS> 0.00000 -1375.24436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 8200 16.40000 -3692.97051 2049.92268 -5742.89319 300.44212 DYNA PROP> 21.30282 -3673.89705 2108.66206 19.07346 2062.86653 DYNA INTERN> 682.95089 940.09101 0.00000 361.05296 302.22463 DYNA EXTERN> -1844.26840 -3627.18063 0.00000 -2557.76365 0.00000 DYNA PRESS> 0.00000 -1375.24436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8200 UPDECI: Nonbond update at step 8220 UPDECI: Nonbond update at step 8240 UPDECI: Nonbond update at step 8260 UPDECI: Nonbond update at step 8280 DYNA> 8300 16.60000 -3690.48381 2015.21564 -5705.69945 295.35536 DYNA PROP> 21.60721 -3672.98892 2075.33802 17.49489 1843.12071 DYNA INTERN> 655.37709 962.98145 0.00000 371.06482 319.45633 DYNA EXTERN> -1852.31922 -3618.93909 0.00000 -2543.32083 0.00000 DYNA PRESS> 0.00000 -1228.74714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8300 UPDECI: Nonbond update at step 8320 UPDECI: Nonbond update at step 8340 UPDECI: Nonbond update at step 8360 UPDECI: Nonbond update at step 8380 DYNA> 8400 16.80000 -3692.47532 2072.30312 -5764.77844 303.72226 DYNA PROP> 21.06078 -3673.00527 2130.34111 19.47005 2805.78072 DYNA INTERN> 675.44535 958.19269 0.00000 382.62973 297.73567 DYNA EXTERN> -1880.42862 -3664.98053 0.00000 -2533.37273 0.00000 DYNA PRESS> 0.00000 -1870.52048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 8400 16.80000 -3692.47532 2072.30312 -5764.77844 303.72226 DYNA PROP> 21.06078 -3670.66040 2130.34111 21.81492 2805.78072 DYNA INTERN> 675.44535 958.19269 0.00000 382.62973 297.73567 DYNA EXTERN> -1880.42862 -3664.98053 0.00000 -2533.37273 0.00000 DYNA PRESS> 0.00000 -1870.52048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8400 UPDECI: Nonbond update at step 8420 UPDECI: Nonbond update at step 8440 UPDECI: Nonbond update at step 8460 UPDECI: Nonbond update at step 8480 DYNA> 8500 17.00000 -3690.56634 2019.64101 -5710.20736 296.00396 DYNA PROP> 21.28768 -3673.02878 2078.94586 17.53756 1155.74084 DYNA INTERN> 647.35554 981.25930 0.00000 397.70614 295.57525 DYNA EXTERN> -1883.76332 -3611.27039 0.00000 -2537.06987 0.00000 DYNA PRESS> 0.00000 -770.49389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8500 UPDECI: Nonbond update at step 8520 UPDECI: Nonbond update at step 8540 UPDECI: Nonbond update at step 8560 UPDECI: Nonbond update at step 8580 DYNA> 8600 17.20000 -3691.52248 2018.57343 -5710.09591 295.84749 DYNA PROP> 21.12071 -3672.70559 2076.92123 18.81689 2400.30872 DYNA INTERN> 671.82348 975.52794 0.00000 402.81555 300.49777 DYNA EXTERN> -1883.60577 -3637.00651 0.00000 -2540.14838 0.00000 DYNA PRESS> 0.00000 -1600.20581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 8600 17.20000 -3691.52248 2018.57343 -5710.09591 295.84749 DYNA PROP> 21.12071 -3670.46605 2076.92123 21.05643 2400.30872 DYNA INTERN> 671.82348 975.52794 0.00000 402.81555 300.49777 DYNA EXTERN> -1883.60577 -3637.00651 0.00000 -2540.14838 0.00000 DYNA PRESS> 0.00000 -1600.20581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8600 UPDECI: Nonbond update at step 8620 UPDECI: Nonbond update at step 8640 UPDECI: Nonbond update at step 8660 UPDECI: Nonbond update at step 8680 DYNA> 8700 17.40000 -3693.77400 2106.22113 -5799.99513 308.69337 DYNA PROP> 20.57498 -3672.44240 2161.60196 21.33159 1011.38985 DYNA INTERN> 626.78403 928.90984 0.00000 384.67815 293.74279 DYNA EXTERN> -1849.83078 -3644.96478 0.00000 -2539.31437 0.00000 DYNA PRESS> 0.00000 -674.25990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8700 UPDECI: Nonbond update at step 8720 UPDECI: Nonbond update at step 8740 UPDECI: Nonbond update at step 8760 UPDECI: Nonbond update at step 8780 DYNA> 8800 17.60000 -3692.22631 2049.93191 -5742.15822 300.44347 DYNA PROP> 21.10094 -3672.26111 2107.07726 19.96520 2025.14197 DYNA INTERN> 690.08057 917.71258 0.00000 373.50799 297.15523 DYNA EXTERN> -1840.79648 -3622.10751 0.00000 -2557.71060 0.00000 DYNA PRESS> 0.00000 -1350.09464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 8800 17.60000 -3692.22631 2049.93191 -5742.15822 300.44347 DYNA PROP> 21.10094 -3668.54247 2107.07726 23.68384 2025.14197 DYNA INTERN> 690.08057 917.71258 0.00000 373.50799 297.15523 DYNA EXTERN> -1840.79648 -3622.10751 0.00000 -2557.71060 0.00000 DYNA PRESS> 0.00000 -1350.09464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8800 UPDECI: Nonbond update at step 8820 UPDECI: Nonbond update at step 8840 UPDECI: Nonbond update at step 8860 UPDECI: Nonbond update at step 8880 DYNA> 8900 17.80000 -3690.86992 2013.47878 -5704.34870 295.10081 DYNA PROP> 21.48762 -3673.44986 2073.17162 17.42006 1419.85641 DYNA INTERN> 681.67780 973.55116 0.00000 384.53503 309.16918 DYNA EXTERN> -1849.06848 -3637.89244 0.00000 -2566.32094 0.00000 DYNA PRESS> 0.00000 -946.57094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 8900 UPDECI: Nonbond update at step 8920 UPDECI: Nonbond update at step 8940 UPDECI: Nonbond update at step 8960 UPDECI: Nonbond update at step 8980 DYNA> 9000 18.00000 -3693.04631 2008.65743 -5701.70374 294.39418 DYNA PROP> 21.18882 -3673.83257 2066.64989 19.21374 3417.43899 DYNA INTERN> 680.51575 939.32725 0.00000 391.26486 307.66891 DYNA EXTERN> -1843.71269 -3607.03721 0.00000 -2569.73062 0.00000 DYNA PRESS> 0.00000 -2278.29266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 18.00000 -3692.52951 2039.83406 -5732.36357 298.96350 AVER PROP> 21.17717 -3673.17573 2097.89657 19.35378 2034.91586 AVER INTERN> 662.54360 955.81723 0.00000 382.88115 308.29556 AVER EXTERN> -1853.72820 -3637.99912 0.00000 -2550.17379 0.00000 AVER PRESS> 0.00000 -1356.61057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 18.00000 1.36891 23.65284 24.10553 3.46662 FLUC PROP> 0.21824 0.78464 22.92859 1.13521 682.62555 FLUC INTERN> 17.50759 21.40020 0.00000 11.60033 12.10326 FLUC EXTERN> 22.47297 18.46381 0.00000 13.07534 0.00000 FLUC PRESS> 0.00000 455.08370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.51740061E-03 1.51740061E-03 E AT STEP 0 : -3673.9352 -3673.9352 CORR. COEFFICIENT : 0.55826445 0.55826445 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 9000 18.00000 -3693.04631 2008.65743 -5701.70374 294.39418 DYNA PROP> 21.18882 -3669.60689 2066.64989 23.43941 3417.43899 DYNA INTERN> 680.51575 939.32725 0.00000 391.26486 307.66891 DYNA EXTERN> -1843.71269 -3607.03721 0.00000 -2569.73062 0.00000 DYNA PRESS> 0.00000 -2278.29266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9000 UPDECI: Nonbond update at step 9020 UPDECI: Nonbond update at step 9040 UPDECI: Nonbond update at step 9060 UPDECI: Nonbond update at step 9080 DYNA> 9100 18.20000 -3693.79121 2043.51740 -5737.30861 299.50334 DYNA PROP> 21.15044 -3674.03354 2100.95312 19.75767 2250.01273 DYNA INTERN> 660.80697 931.63948 0.00000 364.27254 308.75859 DYNA EXTERN> -1826.81762 -3602.82009 0.00000 -2573.14847 0.00000 DYNA PRESS> 0.00000 -1500.00849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9100 UPDECI: Nonbond update at step 9120 UPDECI: Nonbond update at step 9140 UPDECI: Nonbond update at step 9160 UPDECI: Nonbond update at step 9180 DYNA> 9200 18.40000 -3691.13565 2037.69492 -5728.83057 298.64999 DYNA PROP> 21.53699 -3673.02179 2097.37372 18.11386 2264.19758 DYNA INTERN> 672.43555 938.31489 0.00000 381.74277 326.86861 DYNA EXTERN> -1851.12026 -3635.51608 0.00000 -2561.55604 0.00000 DYNA PRESS> 0.00000 -1509.46505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 9200 18.40000 -3691.13565 2037.69492 -5728.83057 298.64999 DYNA PROP> 21.53699 -3666.57612 2097.37372 24.55953 2264.19758 DYNA INTERN> 672.43555 938.31489 0.00000 381.74277 326.86861 DYNA EXTERN> -1851.12026 -3635.51608 0.00000 -2561.55604 0.00000 DYNA PRESS> 0.00000 -1509.46505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9200 UPDECI: Nonbond update at step 9220 UPDECI: Nonbond update at step 9240 UPDECI: Nonbond update at step 9260 UPDECI: Nonbond update at step 9280 DYNA> 9300 18.60000 -3693.87434 2045.33315 -5739.20749 299.76947 DYNA PROP> 20.97237 -3673.40956 2102.24113 20.46477 1725.26775 DYNA INTERN> 667.11404 928.98457 0.00000 373.73156 327.15594 DYNA EXTERN> -1837.21208 -3630.28839 0.00000 -2568.69313 0.00000 DYNA PRESS> 0.00000 -1150.17850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9300 UPDECI: Nonbond update at step 9320 UPDECI: Nonbond update at step 9340 UPDECI: Nonbond update at step 9360 UPDECI: Nonbond update at step 9380 DYNA> 9400 18.80000 -3693.34185 2055.74169 -5749.08354 301.29497 DYNA PROP> 21.26886 -3673.13624 2113.65037 20.20561 3458.30171 DYNA INTERN> 675.64442 935.86396 0.00000 374.93205 315.98212 DYNA EXTERN> -1855.28292 -3630.58390 0.00000 -2565.63927 0.00000 DYNA PRESS> 0.00000 -2305.53447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 9400 18.80000 -3693.34185 2055.74169 -5749.08354 301.29497 DYNA PROP> 21.26886 -3674.65683 2113.65037 18.68502 3458.30171 DYNA INTERN> 675.64442 935.86396 0.00000 374.93205 315.98212 DYNA EXTERN> -1855.28292 -3630.58390 0.00000 -2565.63927 0.00000 DYNA PRESS> 0.00000 -2305.53447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9400 UPDECI: Nonbond update at step 9420 UPDECI: Nonbond update at step 9440 UPDECI: Nonbond update at step 9460 UPDECI: Nonbond update at step 9480 DYNA> 9500 19.00000 -3691.28458 2016.03156 -5707.31614 295.47495 DYNA PROP> 21.30693 -3672.88919 2075.13840 18.39539 1773.92242 DYNA INTERN> 658.99774 955.61691 0.00000 385.70471 307.12807 DYNA EXTERN> -1855.64236 -3595.94687 0.00000 -2563.17434 0.00000 DYNA PRESS> 0.00000 -1182.61495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9500 UPDECI: Nonbond update at step 9520 UPDECI: Nonbond update at step 9540 UPDECI: Nonbond update at step 9560 UPDECI: Nonbond update at step 9580 DYNA> 9600 19.20000 -3691.94771 2028.68496 -5720.63268 297.32946 DYNA PROP> 21.33782 -3673.59458 2087.97326 18.35313 2770.00462 DYNA INTERN> 680.68599 925.65598 0.00000 396.54347 296.96748 DYNA EXTERN> -1805.08481 -3658.50206 0.00000 -2556.89873 0.00000 DYNA PRESS> 0.00000 -1846.66975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 9600 19.20000 -3691.94771 2028.68496 -5720.63268 297.32946 DYNA PROP> 21.33782 -3675.49562 2087.97326 16.45209 2770.00462 DYNA INTERN> 680.68599 925.65598 0.00000 396.54347 296.96748 DYNA EXTERN> -1805.08481 -3658.50206 0.00000 -2556.89873 0.00000 DYNA PRESS> 0.00000 -1846.66975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9600 UPDECI: Nonbond update at step 9620 UPDECI: Nonbond update at step 9640 UPDECI: Nonbond update at step 9660 UPDECI: Nonbond update at step 9680 DYNA> 9700 19.40000 -3693.59791 2069.65103 -5763.24894 303.33356 DYNA PROP> 20.87116 -3672.69623 2126.37861 20.90168 1532.49291 DYNA INTERN> 633.01691 945.97088 0.00000 392.12231 311.27200 DYNA EXTERN> -1856.37261 -3636.75746 0.00000 -2552.50098 0.00000 DYNA PRESS> 0.00000 -1021.66194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9700 UPDECI: Nonbond update at step 9720 UPDECI: Nonbond update at step 9740 UPDECI: Nonbond update at step 9760 UPDECI: Nonbond update at step 9780 DYNA> 9800 19.60000 -3689.90875 2015.79256 -5705.70131 295.43992 DYNA PROP> 21.46871 -3672.10295 2075.45630 17.80579 1854.92036 DYNA INTERN> 666.20977 985.73377 0.00000 389.86719 315.55190 DYNA EXTERN> -1861.46346 -3653.22472 0.00000 -2548.37575 0.00000 DYNA PRESS> 0.00000 -1236.61358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 9800 19.60000 -3689.90875 2015.79256 -5705.70131 295.43992 DYNA PROP> 21.46871 -3671.83402 2075.45630 18.07472 1854.92036 DYNA INTERN> 666.20977 985.73377 0.00000 389.86719 315.55190 DYNA EXTERN> -1861.46346 -3653.22472 0.00000 -2548.37575 0.00000 DYNA PRESS> 0.00000 -1236.61358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9800 UPDECI: Nonbond update at step 9820 UPDECI: Nonbond update at step 9840 UPDECI: Nonbond update at step 9860 UPDECI: Nonbond update at step 9880 DYNA> 9900 19.80000 -3690.99474 2048.39819 -5739.39292 300.21869 DYNA PROP> 21.35730 -3672.27032 2107.41136 18.72442 1684.24964 DYNA INTERN> 682.09089 937.85870 0.00000 385.66560 292.54956 DYNA EXTERN> -1879.61702 -3613.89582 0.00000 -2544.04482 0.00000 DYNA PRESS> 0.00000 -1122.83309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 9900 UPDECI: Nonbond update at step 9920 UPDECI: Nonbond update at step 9940 UPDECI: Nonbond update at step 9960 UPDECI: Nonbond update at step 9980 DYNA> 10000 20.00000 -3690.72774 2025.49596 -5716.22369 296.86207 DYNA PROP> 21.27629 -3672.67521 2084.72510 18.05253 897.91104 DYNA INTERN> 663.60996 969.56459 0.00000 403.31592 286.76562 DYNA EXTERN> -1827.72703 -3654.43218 0.00000 -2557.32056 0.00000 DYNA PRESS> 0.00000 -598.60736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 20.00000 -3692.37836 2039.52576 -5731.90412 298.91832 AVER PROP> 21.18525 -3672.97690 2097.73416 19.40146 2095.59485 AVER INTERN> 659.19166 943.45077 0.00000 386.46647 312.53818 AVER EXTERN> -1846.17074 -3626.82256 0.00000 -2560.55790 0.00000 AVER PRESS> 0.00000 -1397.06323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 20.00000 1.18045 26.82495 27.40519 3.93154 FLUC PROP> 0.20865 0.58174 26.25633 1.14503 664.70082 FLUC INTERN> 17.33089 23.89892 0.00000 13.02931 12.66076 FLUC EXTERN> 19.61795 20.53130 0.00000 8.98190 0.00000 FLUC PRESS> 0.00000 443.13388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.59494909E-03 1.59494909E-03 E AT STEP 0 : -3673.7752 -3673.7752 CORR. COEFFICIENT : 0.79145440 0.79145440 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 10000 20.00000 -3690.72774 2025.49596 -5716.22369 296.86207 DYNA PROP> 21.27629 -3667.35164 2084.72510 23.37609 897.91104 DYNA INTERN> 663.60996 969.56459 0.00000 403.31592 286.76562 DYNA EXTERN> -1827.72703 -3654.43218 0.00000 -2557.32056 0.00000 DYNA PRESS> 0.00000 -598.60736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10000 UPDECI: Nonbond update at step 10020 UPDECI: Nonbond update at step 10040 UPDECI: Nonbond update at step 10060 UPDECI: Nonbond update at step 10080 DYNA> 10100 20.20000 -3692.98687 2097.44220 -5790.42907 307.40671 DYNA PROP> 20.64340 -3671.96509 2153.80996 21.02178 2385.45811 DYNA INTERN> 605.92446 969.39340 0.00000 410.72933 303.72885 DYNA EXTERN> -1889.61906 -3636.29777 0.00000 -2554.28828 0.00000 DYNA PRESS> 0.00000 -1590.30541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10100 UPDECI: Nonbond update at step 10120 UPDECI: Nonbond update at step 10140 UPDECI: Nonbond update at step 10160 UPDECI: Nonbond update at step 10180 DYNA> 10200 20.40000 -3690.07888 2055.42778 -5745.50666 301.24896 DYNA PROP> 21.24289 -3671.21454 2114.38309 18.86434 3156.74249 DYNA INTERN> 669.23185 919.23728 0.00000 397.87536 323.76480 DYNA EXTERN> -1851.33766 -3659.52067 0.00000 -2544.75761 0.00000 DYNA PRESS> 0.00000 -2104.49499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 10200 20.40000 -3690.07888 2055.42778 -5745.50666 301.24896 DYNA PROP> 21.24289 -3669.02161 2114.38309 21.05727 3156.74249 DYNA INTERN> 669.23185 919.23728 0.00000 397.87536 323.76480 DYNA EXTERN> -1851.33766 -3659.52067 0.00000 -2544.75761 0.00000 DYNA PRESS> 0.00000 -2104.49499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10200 UPDECI: Nonbond update at step 10220 UPDECI: Nonbond update at step 10240 UPDECI: Nonbond update at step 10260 UPDECI: Nonbond update at step 10280 DYNA> 10300 20.60000 -3690.79552 2060.85155 -5751.64707 302.04388 DYNA PROP> 20.90951 -3670.72092 2118.48328 20.07460 868.04319 DYNA INTERN> 639.29798 958.39300 0.00000 409.79489 291.84838 DYNA EXTERN> -1857.01675 -3657.38856 0.00000 -2536.57600 0.00000 DYNA PRESS> 0.00000 -578.69546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10300 UPDECI: Nonbond update at step 10320 UPDECI: Nonbond update at step 10340 UPDECI: Nonbond update at step 10360 UPDECI: Nonbond update at step 10380 DYNA> 10400 20.80000 -3690.24186 2039.94372 -5730.18558 298.97958 DYNA PROP> 21.01605 -3670.34737 2098.00172 19.89449 2303.48661 DYNA INTERN> 648.99467 962.11807 0.00000 396.47491 314.28125 DYNA EXTERN> -1842.24419 -3663.50582 0.00000 -2546.30446 0.00000 DYNA PRESS> 0.00000 -1535.65774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 10400 20.80000 -3690.24186 2039.94372 -5730.18558 298.97958 DYNA PROP> 21.01605 -3667.45159 2098.00172 22.79027 2303.48661 DYNA INTERN> 648.99467 962.11807 0.00000 396.47491 314.28125 DYNA EXTERN> -1842.24419 -3663.50582 0.00000 -2546.30446 0.00000 DYNA PRESS> 0.00000 -1535.65774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10400 UPDECI: Nonbond update at step 10420 UPDECI: Nonbond update at step 10440 UPDECI: Nonbond update at step 10460 UPDECI: Nonbond update at step 10480 DYNA> 10500 21.00000 -3691.13018 2043.86087 -5734.99105 299.55368 DYNA PROP> 21.02440 -3671.35969 2101.74377 19.77049 1840.86461 DYNA INTERN> 673.74607 932.67592 0.00000 386.50676 299.68613 DYNA EXTERN> -1815.01570 -3646.91729 0.00000 -2565.67294 0.00000 DYNA PRESS> 0.00000 -1227.24307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10500 UPDECI: Nonbond update at step 10520 UPDECI: Nonbond update at step 10540 UPDECI: Nonbond update at step 10560 UPDECI: Nonbond update at step 10580 DYNA> 10600 21.20000 -3689.53971 1999.92871 -5689.46842 293.11487 DYNA PROP> 21.54451 -3671.76489 2059.63072 17.77482 2607.70379 DYNA INTERN> 701.77958 989.51260 0.00000 359.23937 308.86164 DYNA EXTERN> -1816.89764 -3658.32709 0.00000 -2573.63686 0.00000 DYNA PRESS> 0.00000 -1738.46919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 10600 21.20000 -3689.53971 1999.92871 -5689.46842 293.11487 DYNA PROP> 21.54451 -3667.75847 2059.63072 21.78123 2607.70379 DYNA INTERN> 701.77958 989.51260 0.00000 359.23937 308.86164 DYNA EXTERN> -1816.89764 -3658.32709 0.00000 -2573.63686 0.00000 DYNA PRESS> 0.00000 -1738.46919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10600 UPDECI: Nonbond update at step 10620 UPDECI: Nonbond update at step 10640 UPDECI: Nonbond update at step 10660 UPDECI: Nonbond update at step 10680 DYNA> 10700 21.40000 -3690.86622 2055.59011 -5746.45634 301.27275 DYNA PROP> 21.00360 -3671.15145 2113.20902 19.71477 1568.11230 DYNA INTERN> 655.87951 979.78926 0.00000 392.13094 284.15172 DYNA EXTERN> -1852.12195 -3627.02325 0.00000 -2579.26256 0.00000 DYNA PRESS> 0.00000 -1045.40820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10700 UPDECI: Nonbond update at step 10720 UPDECI: Nonbond update at step 10740 UPDECI: Nonbond update at step 10760 UPDECI: Nonbond update at step 10780 DYNA> 10800 21.60000 -3691.79147 2080.90126 -5772.69272 304.98242 DYNA PROP> 20.92837 -3671.17652 2137.75438 20.61495 2166.86179 DYNA INTERN> 669.24737 941.97752 0.00000 377.89339 274.47774 DYNA EXTERN> -1820.41575 -3648.18144 0.00000 -2567.69155 0.00000 DYNA PRESS> 0.00000 -1444.57453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 10800 21.60000 -3691.79147 2080.90126 -5772.69272 304.98242 DYNA PROP> 20.92837 -3669.55157 2137.75438 22.23990 2166.86179 DYNA INTERN> 669.24737 941.97752 0.00000 377.89339 274.47774 DYNA EXTERN> -1820.41575 -3648.18144 0.00000 -2567.69155 0.00000 DYNA PRESS> 0.00000 -1444.57453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10800 UPDECI: Nonbond update at step 10820 UPDECI: Nonbond update at step 10840 UPDECI: Nonbond update at step 10860 UPDECI: Nonbond update at step 10880 DYNA> 10900 21.80000 -3692.29949 2094.20203 -5786.50152 306.93182 DYNA PROP> 21.03916 -3671.26243 2151.38450 21.03706 2895.27611 DYNA INTERN> 667.64718 945.54906 0.00000 409.10106 299.80637 DYNA EXTERN> -1861.71644 -3677.72554 0.00000 -2569.16321 0.00000 DYNA PRESS> 0.00000 -1930.18407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10900 UPDECI: Nonbond update at step 10920 UPDECI: Nonbond update at step 10940 UPDECI: Nonbond update at step 10960 UPDECI: Nonbond update at step 10980 DYNA> 11000 22.00000 -3691.58372 2077.28453 -5768.86825 304.45235 DYNA PROP> 21.21544 -3671.64323 2135.47490 19.94050 3319.69210 DYNA INTERN> 647.32323 938.82608 0.00000 410.69491 316.19339 DYNA EXTERN> -1855.27084 -3674.47840 0.00000 -2552.15661 0.00000 DYNA PRESS> 0.00000 -2213.12806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 22.00000 -3690.73686 2043.23880 -5733.97566 299.46251 AVER PROP> 21.14676 -3671.35560 2101.38163 19.38126 2083.98378 AVER INTERN> 663.03529 949.54549 0.00000 398.64295 306.91068 AVER EXTERN> -1841.56845 -3651.27858 0.00000 -2559.26304 0.00000 AVER PRESS> 0.00000 -1389.32252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 22.00000 1.17260 24.65321 25.32587 3.61324 FLUC PROP> 0.21877 0.53656 24.07854 1.14374 788.95822 FLUC INTERN> 17.63017 21.11794 0.00000 13.48328 12.47058 FLUC EXTERN> 21.01570 18.05312 0.00000 13.20860 0.00000 FLUC PRESS> 0.00000 525.97214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.74965650E-04 3.74965650E-04 E AT STEP 0 : -3671.5433 -3671.5433 CORR. COEFFICIENT : 0.20173493 0.20173493 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 11000 22.00000 -3691.58372 2077.28453 -5768.86825 304.45235 DYNA PROP> 21.21544 -3669.48004 2135.47490 22.10368 3319.69210 DYNA INTERN> 647.32323 938.82608 0.00000 410.69491 316.19339 DYNA EXTERN> -1855.27084 -3674.47840 0.00000 -2552.15661 0.00000 DYNA PRESS> 0.00000 -2213.12806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11000 UPDECI: Nonbond update at step 11020 UPDECI: Nonbond update at step 11040 UPDECI: Nonbond update at step 11060 UPDECI: Nonbond update at step 11080 DYNA> 11100 22.20000 -3690.74704 2041.65045 -5732.39748 299.22972 DYNA PROP> 21.31212 -3671.19510 2100.85928 19.55194 1803.24181 DYNA INTERN> 697.78306 953.55342 0.00000 391.94700 289.21173 DYNA EXTERN> -1853.94629 -3664.14314 0.00000 -2546.80326 0.00000 DYNA PRESS> 0.00000 -1202.16121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11100 UPDECI: Nonbond update at step 11120 UPDECI: Nonbond update at step 11140 UPDECI: Nonbond update at step 11160 UPDECI: Nonbond update at step 11180 DYNA> 11200 22.40000 -3692.24818 2090.65099 -5782.89918 306.41137 DYNA PROP> 20.97682 -3671.40993 2148.00806 20.83825 1853.96700 DYNA INTERN> 645.60162 943.88040 0.00000 373.16147 291.33514 DYNA EXTERN> -1834.31050 -3647.98109 0.00000 -2554.58621 0.00000 DYNA PRESS> 0.00000 -1235.97800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 11200 22.40000 -3692.24818 2090.65099 -5782.89918 306.41137 DYNA PROP> 20.97682 -3673.55537 2148.00806 18.69281 1853.96700 DYNA INTERN> 645.60162 943.88040 0.00000 373.16147 291.33514 DYNA EXTERN> -1834.31050 -3647.98109 0.00000 -2554.58621 0.00000 DYNA PRESS> 0.00000 -1235.97800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11200 UPDECI: Nonbond update at step 11220 UPDECI: Nonbond update at step 11240 UPDECI: Nonbond update at step 11260 UPDECI: Nonbond update at step 11280 DYNA> 11300 22.60000 -3691.48159 2052.36688 -5743.84848 300.80035 DYNA PROP> 21.17357 -3671.71638 2110.20361 19.76521 1571.41618 DYNA INTERN> 687.95812 900.28441 0.00000 389.07796 309.83202 DYNA EXTERN> -1801.11625 -3668.56085 0.00000 -2561.32389 0.00000 DYNA PRESS> 0.00000 -1047.61079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11300 UPDECI: Nonbond update at step 11320 UPDECI: Nonbond update at step 11340 UPDECI: Nonbond update at step 11360 UPDECI: Nonbond update at step 11380 DYNA> 11400 22.80000 -3690.38847 2023.69317 -5714.08164 296.59785 DYNA PROP> 21.39472 -3671.85407 2082.82960 18.53440 2265.43312 DYNA INTERN> 672.47015 932.80423 0.00000 405.00303 332.79622 DYNA EXTERN> -1836.31272 -3648.43968 0.00000 -2572.40286 0.00000 DYNA PRESS> 0.00000 -1510.28875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 11400 22.80000 -3690.38847 2023.69317 -5714.08164 296.59785 DYNA PROP> 21.39472 -3668.45262 2082.82960 21.93585 2265.43312 DYNA INTERN> 672.47015 932.80423 0.00000 405.00303 332.79622 DYNA EXTERN> -1836.31272 -3648.43968 0.00000 -2572.40286 0.00000 DYNA PRESS> 0.00000 -1510.28875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11400 UPDECI: Nonbond update at step 11420 UPDECI: Nonbond update at step 11440 UPDECI: Nonbond update at step 11460 UPDECI: Nonbond update at step 11480 DYNA> 11500 23.00000 -3689.60809 2043.01937 -5732.62746 299.43035 DYNA PROP> 21.36369 -3670.85176 2101.64092 18.75633 1842.88499 DYNA INTERN> 670.10697 928.22271 0.00000 413.39676 316.97774 DYNA EXTERN> -1808.99337 -3708.12104 0.00000 -2544.21723 0.00000 DYNA PRESS> 0.00000 -1228.58999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11500 UPDECI: Nonbond update at step 11520 UPDECI: Nonbond update at step 11540 UPDECI: Nonbond update at step 11560 UPDECI: Nonbond update at step 11580 DYNA> 11600 23.20000 -3692.50251 2092.37274 -5784.87525 306.66371 DYNA PROP> 20.95651 -3670.79413 2148.66219 21.70838 2447.57024 DYNA INTERN> 655.05017 928.88235 0.00000 397.36870 308.65225 DYNA EXTERN> -1856.92164 -3679.01925 0.00000 -2538.88782 0.00000 DYNA PRESS> 0.00000 -1631.71349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 11600 23.20000 -3692.50251 2092.37274 -5784.87525 306.66371 DYNA PROP> 20.95651 -3669.29422 2148.66219 23.20829 2447.57024 DYNA INTERN> 655.05017 928.88235 0.00000 397.36870 308.65225 DYNA EXTERN> -1856.92164 -3679.01925 0.00000 -2538.88782 0.00000 DYNA PRESS> 0.00000 -1631.71349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11600 UPDECI: Nonbond update at step 11620 UPDECI: Nonbond update at step 11640 UPDECI: Nonbond update at step 11660 UPDECI: Nonbond update at step 11680 DYNA> 11700 23.40000 -3688.67772 2023.93160 -5712.60932 296.63280 DYNA PROP> 21.57172 -3671.02605 2083.66508 17.65167 1680.48256 DYNA INTERN> 683.32172 967.67272 0.00000 393.32268 301.27466 DYNA EXTERN> -1847.85186 -3668.55968 0.00000 -2541.78958 0.00000 DYNA PRESS> 0.00000 -1120.32171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11700 UPDECI: Nonbond update at step 11720 UPDECI: Nonbond update at step 11740 UPDECI: Nonbond update at step 11760 UPDECI: Nonbond update at step 11780 DYNA> 11800 23.60000 -3692.81993 2063.91698 -5756.73691 302.49316 DYNA PROP> 20.87721 -3671.53618 2120.36550 21.28375 1908.43773 DYNA INTERN> 666.07965 932.60960 0.00000 379.79644 300.56024 DYNA EXTERN> -1851.94426 -3632.85154 0.00000 -2550.98705 0.00000 DYNA PRESS> 0.00000 -1272.29182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99097 OLD TEMPERATURE - 302.4932 NEW TEMPERATURE - 297.0546 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 41.895722 VELOCITY : -3.33816474E-14 1.48435620E-14 7.92114782E-03 ANGULAR MOMENTUM : 401.13761 -940.56767 2.32723863E-09 KINETIC ENERGY : 0.88909932 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 11800 23.60000 -3730.89352 2025.84339 -5756.73691 296.91299 DYNA PROP> 20.87721 -3712.06739 2082.28079 18.82613 1903.51537 DYNA INTERN> 666.07965 932.60960 0.00000 379.79644 300.56024 DYNA EXTERN> -1851.94426 -3632.85154 0.00000 -2550.98705 0.00000 DYNA PRESS> 0.00000 -1269.01025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11800 UPDECI: Nonbond update at step 11820 UPDECI: Nonbond update at step 11840 UPDECI: Nonbond update at step 11860 UPDECI: Nonbond update at step 11880 DYNA> 11900 23.80000 -3729.09706 2055.71927 -5784.81633 301.29168 DYNA PROP> 21.09256 -3710.68075 2113.83247 18.41631 2322.15144 DYNA INTERN> 655.79512 953.58658 0.00000 384.95587 304.48439 DYNA EXTERN> -1889.94651 -3630.39659 0.00000 -2563.29520 0.00000 DYNA PRESS> 0.00000 -1548.10096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11900 UPDECI: Nonbond update at step 11920 UPDECI: Nonbond update at step 11940 UPDECI: Nonbond update at step 11960 UPDECI: Nonbond update at step 11980 DYNA> 12000 24.00000 -3729.93671 2046.28546 -5776.22217 299.90904 DYNA PROP> 21.18326 -3710.02082 2103.95077 19.91590 1446.26190 DYNA INTERN> 652.46401 916.60732 0.00000 386.68112 305.60036 DYNA EXTERN> -1834.76076 -3633.13634 0.00000 -2569.67789 0.00000 DYNA PRESS> 0.00000 -964.17460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 24.00000 -3698.54230 2047.76235 -5746.30465 300.12550 AVER PROP> 21.20474 -3679.09085 2106.11309 19.45144 2087.31387 AVER INTERN> 667.18814 947.39654 0.00000 391.58510 304.57696 AVER EXTERN> -1843.20195 -3660.48358 0.00000 -2553.36586 0.00000 AVER PRESS> 0.00000 -1391.54258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 24.00000 15.54383 27.04559 26.18227 3.96387 FLUC PROP> 0.21770 15.58524 26.63281 1.13464 725.54154 FLUC INTERN> 17.57329 20.86840 0.00000 15.09310 11.99713 FLUC EXTERN> 18.64249 25.27748 0.00000 11.76457 0.00000 FLUC PRESS> 0.00000 483.69436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.69017219E-02 -3.69017219E-02 E AT STEP 0 : -3660.6215 -3660.6215 CORR. COEFFICIENT : -0.68350601 -0.68350601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 12000 24.00000 -3729.93671 2046.28546 -5776.22217 299.90904 DYNA PROP> 21.18326 -3705.25146 2103.95077 24.68526 1446.26190 DYNA INTERN> 652.46401 916.60732 0.00000 386.68112 305.60036 DYNA EXTERN> -1834.76076 -3633.13634 0.00000 -2569.67789 0.00000 DYNA PRESS> 0.00000 -964.17460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12000 UPDECI: Nonbond update at step 12020 UPDECI: Nonbond update at step 12040 UPDECI: Nonbond update at step 12060 UPDECI: Nonbond update at step 12080 DYNA> 12100 24.20000 -3729.69292 2078.26442 -5807.95735 304.59596 DYNA PROP> 20.76511 -3708.68200 2134.93297 21.01092 2407.75357 DYNA INTERN> 635.23402 934.71954 0.00000 356.91458 306.33163 DYNA EXTERN> -1856.84555 -3617.69638 0.00000 -2566.61518 0.00000 DYNA PRESS> 0.00000 -1605.16904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12100 UPDECI: Nonbond update at step 12120 UPDECI: Nonbond update at step 12140 UPDECI: Nonbond update at step 12160 UPDECI: Nonbond update at step 12180 DYNA> 12200 24.40000 -3728.32938 2104.84254 -5833.17192 308.49132 DYNA PROP> 20.96292 -3707.02110 2161.74840 21.30828 680.95707 DYNA INTERN> 648.10349 913.90115 0.00000 383.06490 285.80729 DYNA EXTERN> -1841.42522 -3678.07128 0.00000 -2544.55225 0.00000 DYNA PRESS> 0.00000 -453.97138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 12200 24.40000 -3728.32938 2104.84254 -5833.17192 308.49132 DYNA PROP> 20.96292 -3703.35882 2161.74840 24.97056 680.95707 DYNA INTERN> 648.10349 913.90115 0.00000 383.06490 285.80729 DYNA EXTERN> -1841.42522 -3678.07128 0.00000 -2544.55225 0.00000 DYNA PRESS> 0.00000 -453.97138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12200 UPDECI: Nonbond update at step 12220 UPDECI: Nonbond update at step 12240 UPDECI: Nonbond update at step 12260 UPDECI: Nonbond update at step 12280 DYNA> 12300 24.60000 -3727.92236 2050.52752 -5778.44988 300.53077 DYNA PROP> 20.82242 -3707.46254 2107.67017 20.45982 3315.90584 DYNA INTERN> 647.44435 945.97137 0.00000 382.17914 309.51940 DYNA EXTERN> -1835.76175 -3692.65001 0.00000 -2535.15238 0.00000 DYNA PRESS> 0.00000 -2210.60389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12300 UPDECI: Nonbond update at step 12320 UPDECI: Nonbond update at step 12340 UPDECI: Nonbond update at step 12360 UPDECI: Nonbond update at step 12380 DYNA> 12400 24.80000 -3728.80589 2065.30698 -5794.11287 302.69688 DYNA PROP> 20.86019 -3708.47891 2122.63190 20.32698 1298.36409 DYNA INTERN> 647.02689 917.32866 0.00000 388.38376 318.59508 DYNA EXTERN> -1843.02853 -3671.50105 0.00000 -2550.91768 0.00000 DYNA PRESS> 0.00000 -865.57606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 12400 24.80000 -3728.80589 2065.30698 -5794.11287 302.69688 DYNA PROP> 20.86019 -3704.09672 2122.63190 24.70916 1298.36409 DYNA INTERN> 647.02689 917.32866 0.00000 388.38376 318.59508 DYNA EXTERN> -1843.02853 -3671.50105 0.00000 -2550.91768 0.00000 DYNA PRESS> 0.00000 -865.57606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12400 UPDECI: Nonbond update at step 12420 UPDECI: Nonbond update at step 12440 UPDECI: Nonbond update at step 12460 UPDECI: Nonbond update at step 12480 DYNA> 12500 25.00000 -3727.28036 2024.61077 -5751.89113 296.73234 DYNA PROP> 21.22136 -3708.19115 2082.59532 19.08922 1261.11497 DYNA INTERN> 684.43566 916.52322 0.00000 422.04657 293.73857 DYNA EXTERN> -1845.91346 -3685.34758 0.00000 -2537.37412 0.00000 DYNA PRESS> 0.00000 -840.74331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12500 UPDECI: Nonbond update at step 12520 UPDECI: Nonbond update at step 12540 UPDECI: Nonbond update at step 12560 UPDECI: Nonbond update at step 12580 DYNA> 12600 25.20000 -3727.23813 2013.04695 -5740.28507 295.03751 DYNA PROP> 20.94198 -3708.01251 2070.92928 19.22562 1583.35986 DYNA INTERN> 636.65807 972.19401 0.00000 374.79760 316.63162 DYNA EXTERN> -1853.21267 -3644.81959 0.00000 -2542.53412 0.00000 DYNA PRESS> 0.00000 -1055.57324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 12600 25.20000 -3727.23813 2013.04695 -5740.28507 295.03751 DYNA PROP> 20.94198 -3709.21816 2070.92928 18.01996 1583.35986 DYNA INTERN> 636.65807 972.19401 0.00000 374.79760 316.63162 DYNA EXTERN> -1853.21267 -3644.81959 0.00000 -2542.53412 0.00000 DYNA PRESS> 0.00000 -1055.57324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12600 UPDECI: Nonbond update at step 12620 UPDECI: Nonbond update at step 12640 UPDECI: Nonbond update at step 12660 UPDECI: Nonbond update at step 12680 DYNA> 12700 25.40000 -3727.49679 2024.36880 -5751.86559 296.69687 DYNA PROP> 21.06700 -3708.19198 2082.03166 19.30481 2332.65923 DYNA INTERN> 664.19392 927.86670 0.00000 369.37961 334.82101 DYNA EXTERN> -1851.28390 -3659.89529 0.00000 -2536.94764 0.00000 DYNA PRESS> 0.00000 -1555.10616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12700 UPDECI: Nonbond update at step 12720 UPDECI: Nonbond update at step 12740 UPDECI: Nonbond update at step 12760 UPDECI: Nonbond update at step 12780 DYNA> 12800 25.60000 -3727.03704 2054.33797 -5781.37500 301.08924 DYNA PROP> 21.15777 -3707.87383 2112.03656 19.16321 2377.27255 DYNA INTERN> 664.83615 938.55681 0.00000 373.92273 319.52476 DYNA EXTERN> -1879.28242 -3658.78430 0.00000 -2540.14874 0.00000 DYNA PRESS> 0.00000 -1584.84837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 12800 25.60000 -3727.03704 2054.33797 -5781.37500 301.08924 DYNA PROP> 21.15777 -3704.27387 2112.03656 22.76316 2377.27255 DYNA INTERN> 664.83615 938.55681 0.00000 373.92273 319.52476 DYNA EXTERN> -1879.28242 -3658.78430 0.00000 -2540.14874 0.00000 DYNA PRESS> 0.00000 -1584.84837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12800 UPDECI: Nonbond update at step 12820 UPDECI: Nonbond update at step 12840 UPDECI: Nonbond update at step 12860 UPDECI: Nonbond update at step 12880 DYNA> 12900 25.80000 -3727.38533 2087.79175 -5815.17707 305.99231 DYNA PROP> 20.83168 -3706.75701 2144.05161 20.62831 2312.72992 DYNA INTERN> 644.57606 945.45962 0.00000 387.95517 308.89289 DYNA EXTERN> -1882.95475 -3689.52884 0.00000 -2529.57723 0.00000 DYNA PRESS> 0.00000 -1541.81995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 12900 UPDECI: Nonbond update at step 12920 UPDECI: Nonbond update at step 12940 UPDECI: Nonbond update at step 12960 UPDECI: Nonbond update at step 12980 DYNA> 13000 26.00000 -3725.13360 2013.27785 -5738.41145 295.07136 DYNA PROP> 21.09592 -3705.75632 2070.49416 19.37727 136.47062 DYNA INTERN> 658.60600 975.59048 0.00000 373.05199 325.16210 DYNA EXTERN> -1844.29691 -3693.95927 0.00000 -2532.56585 0.00000 DYNA PRESS> 0.00000 -90.98041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 26.00000 -3727.26008 2034.54697 -5761.80705 298.18862 AVER PROP> 21.10941 -3707.96248 2092.43777 19.29759 2060.16271 AVER INTERN> 660.71379 944.47452 0.00000 385.86760 313.59576 AVER EXTERN> -1854.93085 -3666.82939 0.00000 -2544.69848 0.00000 AVER PRESS> 0.00000 -1373.44181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 26.00000 1.30319 24.24529 24.82753 3.55345 FLUC PROP> 0.19098 0.83651 23.59029 1.06825 800.18574 FLUC INTERN> 16.79958 19.15386 0.00000 13.04477 13.27874 FLUC EXTERN> 20.18118 22.90613 0.00000 11.37365 0.00000 FLUC PRESS> 0.00000 533.45716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67537921E-03 1.67537921E-03 E AT STEP 0 : -3708.8010 -3708.8010 CORR. COEFFICIENT : 0.57816387 0.57816387 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 13000 26.00000 -3725.13360 2013.27785 -5738.41145 295.07136 DYNA PROP> 21.09592 -3694.26121 2070.49416 30.87238 136.47062 DYNA INTERN> 658.60600 975.59048 0.00000 373.05199 325.16210 DYNA EXTERN> -1844.29691 -3693.95927 0.00000 -2532.56585 0.00000 DYNA PRESS> 0.00000 -90.98041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13000 UPDECI: Nonbond update at step 13020 UPDECI: Nonbond update at step 13040 UPDECI: Nonbond update at step 13060 UPDECI: Nonbond update at step 13080 DYNA> 13100 26.20000 -3724.67175 2082.94932 -5807.62107 305.28259 DYNA PROP> 20.97469 -3706.09185 2140.02712 18.57990 2173.36447 DYNA INTERN> 668.23997 909.78980 0.00000 376.04391 310.64173 DYNA EXTERN> -1886.76488 -3649.61132 0.00000 -2535.96028 0.00000 DYNA PRESS> 0.00000 -1448.90965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13100 UPDECI: Nonbond update at step 13120 UPDECI: Nonbond update at step 13140 UPDECI: Nonbond update at step 13160 UPDECI: Nonbond update at step 13180 DYNA> 13200 26.40000 -3725.74430 2013.68681 -5739.43111 295.13129 DYNA PROP> 21.17123 -3707.02697 2070.95640 18.71733 1759.94915 DYNA INTERN> 670.54176 947.92922 0.00000 355.64534 320.11604 DYNA EXTERN> -1842.64944 -3651.36701 0.00000 -2539.64703 0.00000 DYNA PRESS> 0.00000 -1173.29944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 13200 26.40000 -3725.74430 2013.68681 -5739.43111 295.13129 DYNA PROP> 21.17123 -3707.19886 2070.95640 18.54544 1759.94915 DYNA INTERN> 670.54176 947.92922 0.00000 355.64534 320.11604 DYNA EXTERN> -1842.64944 -3651.36701 0.00000 -2539.64703 0.00000 DYNA PRESS> 0.00000 -1173.29944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13200 UPDECI: Nonbond update at step 13220 UPDECI: Nonbond update at step 13240 UPDECI: Nonbond update at step 13260 UPDECI: Nonbond update at step 13280 DYNA> 13300 26.60000 -3728.27901 2068.65442 -5796.93342 303.18749 DYNA PROP> 20.60185 -3707.69894 2123.93308 20.58007 545.40466 DYNA INTERN> 611.14691 967.11802 0.00000 369.04501 319.14882 DYNA EXTERN> -1829.92622 -3678.00011 0.00000 -2555.46587 0.00000 DYNA PRESS> 0.00000 -363.60311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13300 UPDECI: Nonbond update at step 13320 UPDECI: Nonbond update at step 13340 UPDECI: Nonbond update at step 13360 UPDECI: Nonbond update at step 13380 DYNA> 13400 26.80000 -3726.67113 2045.90500 -5772.57614 299.85328 DYNA PROP> 21.24135 -3707.78421 2103.75597 18.88692 2322.43915 DYNA INTERN> 665.97540 972.56918 0.00000 375.75612 289.39716 DYNA EXTERN> -1865.32983 -3643.80735 0.00000 -2567.13682 0.00000 DYNA PRESS> 0.00000 -1548.29277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 13400 26.80000 -3726.67113 2045.90500 -5772.57614 299.85328 DYNA PROP> 21.24135 -3704.45780 2103.75597 22.21333 2322.43915 DYNA INTERN> 665.97540 972.56918 0.00000 375.75612 289.39716 DYNA EXTERN> -1865.32983 -3643.80735 0.00000 -2567.13682 0.00000 DYNA PRESS> 0.00000 -1548.29277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13400 UPDECI: Nonbond update at step 13420 UPDECI: Nonbond update at step 13440 UPDECI: Nonbond update at step 13460 UPDECI: Nonbond update at step 13480 DYNA> 13500 27.00000 -3725.65637 2031.48282 -5757.13919 297.73952 DYNA PROP> 21.26008 -3707.53434 2090.39851 18.12203 2888.47460 DYNA INTERN> 672.17678 926.99660 0.00000 366.15912 324.40544 DYNA EXTERN> -1841.13213 -3660.28030 0.00000 -2545.46470 0.00000 DYNA PRESS> 0.00000 -1925.64973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13500 UPDECI: Nonbond update at step 13520 UPDECI: Nonbond update at step 13540 UPDECI: Nonbond update at step 13560 UPDECI: Nonbond update at step 13580 DYNA> 13600 27.20000 -3726.58428 2048.70251 -5775.28679 300.26329 DYNA PROP> 21.05522 -3706.99322 2105.89231 19.59107 2585.50501 DYNA INTERN> 700.14799 916.33256 0.00000 390.01314 308.95090 DYNA EXTERN> -1879.27546 -3671.41315 0.00000 -2540.04278 0.00000 DYNA PRESS> 0.00000 -1723.67001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 13600 27.20000 -3726.58428 2048.70251 -5775.28679 300.26329 DYNA PROP> 21.05522 -3711.66119 2105.89231 14.92309 2585.50501 DYNA INTERN> 700.14799 916.33256 0.00000 390.01314 308.95090 DYNA EXTERN> -1879.27546 -3671.41315 0.00000 -2540.04278 0.00000 DYNA PRESS> 0.00000 -1723.67001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13600 UPDECI: Nonbond update at step 13620 UPDECI: Nonbond update at step 13640 UPDECI: Nonbond update at step 13660 UPDECI: Nonbond update at step 13680 DYNA> 13700 27.40000 -3727.65927 2060.62196 -5788.28123 302.01023 DYNA PROP> 21.15766 -3707.06352 2118.02327 20.59575 2227.73564 DYNA INTERN> 678.73060 937.49388 0.00000 373.52914 293.38121 DYNA EXTERN> -1871.95240 -3652.26304 0.00000 -2547.20062 0.00000 DYNA PRESS> 0.00000 -1485.15709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13700 UPDECI: Nonbond update at step 13720 UPDECI: Nonbond update at step 13740 UPDECI: Nonbond update at step 13760 UPDECI: Nonbond update at step 13780 DYNA> 13800 27.60000 -3726.99850 2025.28779 -5752.28629 296.83156 DYNA PROP> 21.56866 -3708.18314 2084.54550 18.81536 1620.52129 DYNA INTERN> 676.05660 964.19868 0.00000 402.63829 296.06274 DYNA EXTERN> -1847.26952 -3678.76534 0.00000 -2565.20775 0.00000 DYNA PRESS> 0.00000 -1080.34753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 13800 27.60000 -3726.99850 2025.28779 -5752.28629 296.83156 DYNA PROP> 21.56866 -3707.80894 2084.54550 19.18956 1620.52129 DYNA INTERN> 676.05660 964.19868 0.00000 402.63829 296.06274 DYNA EXTERN> -1847.26952 -3678.76534 0.00000 -2565.20775 0.00000 DYNA PRESS> 0.00000 -1080.34753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13800 UPDECI: Nonbond update at step 13820 UPDECI: Nonbond update at step 13840 UPDECI: Nonbond update at step 13860 UPDECI: Nonbond update at step 13880 DYNA> 13900 27.80000 -3726.58015 2028.20617 -5754.78632 297.25929 DYNA PROP> 21.49137 -3708.00664 2087.50096 18.57350 1892.81274 DYNA INTERN> 685.99145 944.89309 0.00000 377.77610 309.11846 DYNA EXTERN> -1857.43071 -3640.89585 0.00000 -2574.23886 0.00000 DYNA PRESS> 0.00000 -1261.87516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 13900 UPDECI: Nonbond update at step 13920 UPDECI: Nonbond update at step 13940 UPDECI: Nonbond update at step 13960 UPDECI: Nonbond update at step 13980 DYNA> 14000 28.00000 -3727.48803 2086.76366 -5814.25169 305.84163 DYNA PROP> 21.32241 -3707.67107 2145.67635 19.81696 2623.89601 DYNA INTERN> 669.41398 916.74230 0.00000 390.37538 311.53101 DYNA EXTERN> -1870.18376 -3660.81892 0.00000 -2571.31168 0.00000 DYNA PRESS> 0.00000 -1749.26401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 28.00000 -3726.57051 2041.31288 -5767.88339 299.18024 AVER PROP> 21.16077 -3707.30168 2099.12754 19.26883 2086.52527 AVER INTERN> 662.78551 947.39916 0.00000 379.63868 309.93022 AVER EXTERN> -1849.00066 -3666.27250 0.00000 -2552.36378 0.00000 AVER PRESS> 0.00000 -1391.01685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 28.00000 1.38625 24.62059 25.26525 3.60846 FLUC PROP> 0.27381 0.68775 23.83292 1.22700 750.83134 FLUC INTERN> 19.76276 19.79814 0.00000 12.07694 13.64345 FLUC EXTERN> 18.01448 15.82288 0.00000 13.24589 0.00000 FLUC PRESS> 0.00000 500.55422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.69827272E-03 -1.69827272E-03 E AT STEP 0 : -3706.4517 -3706.4517 CORR. COEFFICIENT : -0.71282848 -0.71282848 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 14000 28.00000 -3727.48803 2086.76366 -5814.25169 305.84163 DYNA PROP> 21.32241 -3704.87687 2145.67635 22.61116 2623.89601 DYNA INTERN> 669.41398 916.74230 0.00000 390.37538 311.53101 DYNA EXTERN> -1870.18376 -3660.81892 0.00000 -2571.31168 0.00000 DYNA PRESS> 0.00000 -1749.26401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14000 UPDECI: Nonbond update at step 14020 UPDECI: Nonbond update at step 14040 UPDECI: Nonbond update at step 14060 UPDECI: Nonbond update at step 14080 DYNA> 14100 28.20000 -3728.06191 2047.85987 -5775.92178 300.13979 DYNA PROP> 21.36175 -3707.94062 2106.55099 20.12129 466.14876 DYNA INTERN> 649.91194 955.24545 0.00000 379.19683 295.86861 DYNA EXTERN> -1814.80598 -3685.32017 0.00000 -2556.01846 0.00000 DYNA PRESS> 0.00000 -310.76584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14100 UPDECI: Nonbond update at step 14120 UPDECI: Nonbond update at step 14140 UPDECI: Nonbond update at step 14160 UPDECI: Nonbond update at step 14180 DYNA> 14200 28.40000 -3728.01207 2059.37035 -5787.38242 301.82679 DYNA PROP> 21.31644 -3707.83979 2117.18713 20.17228 3195.30106 DYNA INTERN> 673.62757 926.24646 0.00000 394.84791 284.48824 DYNA EXTERN> -1818.56772 -3694.67591 0.00000 -2553.34898 0.00000 DYNA PRESS> 0.00000 -2130.20071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 14200 28.40000 -3728.01207 2059.37035 -5787.38242 301.82679 DYNA PROP> 21.31644 -3700.50675 2117.18713 27.50532 3195.30106 DYNA INTERN> 673.62757 926.24646 0.00000 394.84791 284.48824 DYNA EXTERN> -1818.56772 -3694.67591 0.00000 -2553.34898 0.00000 DYNA PRESS> 0.00000 -2130.20071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14200 UPDECI: Nonbond update at step 14220 UPDECI: Nonbond update at step 14240 UPDECI: Nonbond update at step 14260 UPDECI: Nonbond update at step 14280 DYNA> 14300 28.60000 -3727.57661 2052.64709 -5780.22371 300.84142 DYNA PROP> 21.19955 -3707.85824 2111.59192 19.71837 1957.12395 DYNA INTERN> 661.09559 957.96589 0.00000 395.71003 287.29590 DYNA EXTERN> -1826.47550 -3693.15049 0.00000 -2562.66512 0.00000 DYNA PRESS> 0.00000 -1304.74930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14300 UPDECI: Nonbond update at step 14320 UPDECI: Nonbond update at step 14340 UPDECI: Nonbond update at step 14360 UPDECI: Nonbond update at step 14380 DYNA> 14400 28.80000 -3727.86119 2043.79356 -5771.65476 299.54382 DYNA PROP> 21.43934 -3707.66153 2102.45933 20.19966 2333.11972 DYNA INTERN> 665.79705 936.96480 0.00000 386.29557 310.20888 DYNA EXTERN> -1833.25468 -3677.53581 0.00000 -2560.13057 0.00000 DYNA PRESS> 0.00000 -1555.41315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 14400 28.80000 -3727.86119 2043.79356 -5771.65476 299.54382 DYNA PROP> 21.43934 -3705.19219 2102.45933 22.66900 2333.11972 DYNA INTERN> 665.79705 936.96480 0.00000 386.29557 310.20888 DYNA EXTERN> -1833.25468 -3677.53581 0.00000 -2560.13057 0.00000 DYNA PRESS> 0.00000 -1555.41315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14400 UPDECI: Nonbond update at step 14420 UPDECI: Nonbond update at step 14440 UPDECI: Nonbond update at step 14460 UPDECI: Nonbond update at step 14480 DYNA> 14500 29.00000 -3725.92919 1999.80053 -5725.72973 293.09608 DYNA PROP> 21.61967 -3707.87263 2059.92841 18.05657 2937.14270 DYNA INTERN> 706.80765 970.25450 0.00000 381.34763 301.55730 DYNA EXTERN> -1860.93915 -3669.21642 0.00000 -2555.54124 0.00000 DYNA PRESS> 0.00000 -1958.09513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14500 UPDECI: Nonbond update at step 14520 UPDECI: Nonbond update at step 14540 UPDECI: Nonbond update at step 14560 UPDECI: Nonbond update at step 14580 DYNA> 14600 29.20000 -3725.65743 2020.65444 -5746.31188 296.15249 DYNA PROP> 21.39660 -3706.71811 2080.07815 18.93932 2192.25181 DYNA INTERN> 683.79868 953.65339 0.00000 373.56597 298.58447 DYNA EXTERN> -1822.49361 -3691.24964 0.00000 -2542.17113 0.00000 DYNA PRESS> 0.00000 -1461.50121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 14600 29.20000 -3725.65743 2020.65444 -5746.31188 296.15249 DYNA PROP> 21.39660 -3703.97840 2080.07815 21.67903 2192.25181 DYNA INTERN> 683.79868 953.65339 0.00000 373.56597 298.58447 DYNA EXTERN> -1822.49361 -3691.24964 0.00000 -2542.17113 0.00000 DYNA PRESS> 0.00000 -1461.50121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14600 UPDECI: Nonbond update at step 14620 UPDECI: Nonbond update at step 14640 UPDECI: Nonbond update at step 14660 UPDECI: Nonbond update at step 14680 DYNA> 14700 29.40000 -3725.78329 2052.33334 -5778.11662 300.79543 DYNA PROP> 21.37311 -3706.51518 2111.45127 19.26811 1045.91056 DYNA INTERN> 663.53750 960.52034 0.00000 364.36606 313.51945 DYNA EXTERN> -1868.04402 -3665.69021 0.00000 -2546.32575 0.00000 DYNA PRESS> 0.00000 -697.27371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14700 UPDECI: Nonbond update at step 14720 UPDECI: Nonbond update at step 14740 UPDECI: Nonbond update at step 14760 UPDECI: Nonbond update at step 14780 DYNA> 14800 29.60000 -3727.19680 2075.26445 -5802.46125 304.15628 DYNA PROP> 21.39238 -3707.57458 2134.30047 19.62222 2372.72937 DYNA INTERN> 696.88651 934.49845 0.00000 376.78951 291.48746 DYNA EXTERN> -1868.52341 -3673.36560 0.00000 -2560.23416 0.00000 DYNA PRESS> 0.00000 -1581.81958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 14800 29.60000 -3727.19680 2075.26445 -5802.46125 304.15628 DYNA PROP> 21.39238 -3705.34553 2134.30047 21.85127 2372.72937 DYNA INTERN> 696.88651 934.49845 0.00000 376.78951 291.48746 DYNA EXTERN> -1868.52341 -3673.36560 0.00000 -2560.23416 0.00000 DYNA PRESS> 0.00000 -1581.81958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14800 UPDECI: Nonbond update at step 14820 UPDECI: Nonbond update at step 14840 UPDECI: Nonbond update at step 14860 UPDECI: Nonbond update at step 14880 DYNA> 14900 29.80000 -3729.42976 2077.66200 -5807.09176 304.50767 DYNA PROP> 21.27546 -3707.61958 2135.45983 21.81018 3856.34675 DYNA INTERN> 671.56604 944.13233 0.00000 380.79756 308.44137 DYNA EXTERN> -1860.69659 -3676.83956 0.00000 -2574.49291 0.00000 DYNA PRESS> 0.00000 -2570.89783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 14900 UPDECI: Nonbond update at step 14920 UPDECI: Nonbond update at step 14940 UPDECI: Nonbond update at step 14960 UPDECI: Nonbond update at step 14980 DYNA> 15000 30.00000 -3724.48152 1988.52178 -5713.00330 291.44304 DYNA PROP> 22.08797 -3707.71091 2050.61308 16.77060 2435.28343 DYNA INTERN> 705.13071 972.07514 0.00000 372.97552 322.16357 DYNA EXTERN> -1853.01693 -3661.50295 0.00000 -2570.82835 0.00000 DYNA PRESS> 0.00000 -1623.52229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 30.00000 -3727.04748 2042.81970 -5769.86718 299.40109 AVER PROP> 21.40569 -3707.39875 2101.77492 19.64872 2092.56901 AVER INTERN> 675.87319 944.56837 0.00000 379.52497 305.81028 AVER EXTERN> -1837.87997 -3680.37961 0.00000 -2557.38442 0.00000 AVER PRESS> 0.00000 -1395.04600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 30.00000 1.18311 24.84594 25.44376 3.64149 FLUC PROP> 0.19814 0.59253 24.22198 1.11760 828.26964 FLUC INTERN> 17.97074 19.60973 0.00000 10.76779 11.67427 FLUC EXTERN> 20.72440 18.09827 0.00000 9.14185 0.00000 FLUC PRESS> 0.00000 552.17976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.35275885E-04 8.35275885E-04 E AT STEP 0 : -3707.8168 -3707.8168 CORR. COEFFICIENT : 0.40693892 0.40693892 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 15000 30.00000 -3724.48152 1988.52178 -5713.00330 291.44304 DYNA PROP> 22.08797 -3703.67454 2050.61308 20.80697 2435.28343 DYNA INTERN> 705.13071 972.07514 0.00000 372.97552 322.16357 DYNA EXTERN> -1853.01693 -3661.50295 0.00000 -2570.82835 0.00000 DYNA PRESS> 0.00000 -1623.52229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15000 UPDECI: Nonbond update at step 15020 UPDECI: Nonbond update at step 15040 UPDECI: Nonbond update at step 15060 UPDECI: Nonbond update at step 15080 DYNA> 15100 30.20000 -3726.55532 2056.57575 -5783.13107 301.41721 DYNA PROP> 21.29138 -3706.34831 2115.71608 20.20701 2345.35435 DYNA INTERN> 674.38711 926.62735 0.00000 365.73572 320.14894 DYNA EXTERN> -1835.73403 -3666.12798 0.00000 -2568.16818 0.00000 DYNA PRESS> 0.00000 -1563.56956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15100 UPDECI: Nonbond update at step 15120 UPDECI: Nonbond update at step 15140 UPDECI: Nonbond update at step 15160 UPDECI: Nonbond update at step 15180 DYNA> 15200 30.40000 -3725.75439 2061.94321 -5787.69760 302.20388 DYNA PROP> 21.48331 -3705.61490 2120.54946 20.13950 3725.24509 DYNA INTERN> 685.71575 948.21785 0.00000 371.70732 297.94473 DYNA EXTERN> -1852.05384 -3682.28701 0.00000 -2556.94239 0.00000 DYNA PRESS> 0.00000 -2483.49673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 15200 30.40000 -3725.75439 2061.94321 -5787.69760 302.20388 DYNA PROP> 21.48331 -3702.05764 2120.54946 23.69675 3725.24509 DYNA INTERN> 685.71575 948.21785 0.00000 371.70732 297.94473 DYNA EXTERN> -1852.05384 -3682.28701 0.00000 -2556.94239 0.00000 DYNA PRESS> 0.00000 -2483.49673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15200 UPDECI: Nonbond update at step 15220 UPDECI: Nonbond update at step 15240 UPDECI: Nonbond update at step 15260 UPDECI: Nonbond update at step 15280 DYNA> 15300 30.60000 -3724.94735 2049.61057 -5774.55793 300.39638 DYNA PROP> 21.33105 -3705.13732 2108.35576 19.81004 3574.04866 DYNA INTERN> 697.47231 928.25541 0.00000 365.13496 304.08050 DYNA EXTERN> -1833.26722 -3693.80336 0.00000 -2542.43053 0.00000 DYNA PRESS> 0.00000 -2382.69911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15300 UPDECI: Nonbond update at step 15320 UPDECI: Nonbond update at step 15340 UPDECI: Nonbond update at step 15360 UPDECI: Nonbond update at step 15380 DYNA> 15400 30.80000 -3725.33952 2069.16601 -5794.50553 303.26247 DYNA PROP> 21.22450 -3705.64929 2127.25981 19.69023 978.23271 DYNA INTERN> 658.50400 957.99489 0.00000 359.36282 297.75399 DYNA EXTERN> -1827.68244 -3697.95510 0.00000 -2542.48370 0.00000 DYNA PRESS> 0.00000 -652.15514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 15400 30.80000 -3725.33952 2069.16601 -5794.50553 303.26247 DYNA PROP> 21.22450 -3708.06870 2127.25981 17.27082 978.23271 DYNA INTERN> 658.50400 957.99489 0.00000 359.36282 297.75399 DYNA EXTERN> -1827.68244 -3697.95510 0.00000 -2542.48370 0.00000 DYNA PRESS> 0.00000 -652.15514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15400 UPDECI: Nonbond update at step 15420 UPDECI: Nonbond update at step 15440 UPDECI: Nonbond update at step 15460 UPDECI: Nonbond update at step 15480 DYNA> 15500 31.00000 -3726.59039 2073.89949 -5800.48988 303.95622 DYNA PROP> 20.98040 -3705.41063 2130.47077 21.17976 1936.62703 DYNA INTERN> 655.48595 935.79832 0.00000 360.72910 324.46648 DYNA EXTERN> -1843.49477 -3686.98619 0.00000 -2546.48877 0.00000 DYNA PRESS> 0.00000 -1291.08469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15500 UPDECI: Nonbond update at step 15520 UPDECI: Nonbond update at step 15540 UPDECI: Nonbond update at step 15560 UPDECI: Nonbond update at step 15580 DYNA> 15600 31.20000 -3725.21874 2064.25542 -5789.47416 302.54276 DYNA PROP> 21.21722 -3705.18395 2121.83514 20.03478 2267.63819 DYNA INTERN> 666.39185 959.86669 0.00000 392.79746 302.81697 DYNA EXTERN> -1882.93901 -3687.44022 0.00000 -2540.96790 0.00000 DYNA PRESS> 0.00000 -1511.75879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 15600 31.20000 -3725.21874 2064.25542 -5789.47416 302.54276 DYNA PROP> 21.21722 -3709.16028 2121.83514 16.05846 2267.63819 DYNA INTERN> 666.39185 959.86669 0.00000 392.79746 302.81697 DYNA EXTERN> -1882.93901 -3687.44022 0.00000 -2540.96790 0.00000 DYNA PRESS> 0.00000 -1511.75879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15600 UPDECI: Nonbond update at step 15620 UPDECI: Nonbond update at step 15640 UPDECI: Nonbond update at step 15660 UPDECI: Nonbond update at step 15680 DYNA> 15700 31.40000 -3722.64233 2040.70344 -5763.34577 299.09092 DYNA PROP> 21.58026 -3705.64588 2100.87153 16.99644 2561.26303 DYNA INTERN> 681.12112 953.59777 0.00000 395.33518 293.04771 DYNA EXTERN> -1874.29278 -3668.35315 0.00000 -2543.80162 0.00000 DYNA PRESS> 0.00000 -1707.50869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15700 UPDECI: Nonbond update at step 15720 UPDECI: Nonbond update at step 15740 UPDECI: Nonbond update at step 15760 UPDECI: Nonbond update at step 15780 DYNA> 15800 31.60000 -3726.55307 2046.00052 -5772.55359 299.86728 DYNA PROP> 21.19800 -3706.06015 2102.60184 20.49292 3329.72376 DYNA INTERN> 690.37664 979.18462 0.00000 364.05622 289.78980 DYNA EXTERN> -1877.03578 -3655.84005 0.00000 -2563.08505 0.00000 DYNA PRESS> 0.00000 -2219.81584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 15800 31.60000 -3726.55307 2046.00052 -5772.55359 299.86728 DYNA PROP> 21.19800 -3703.30251 2102.60184 23.25056 3329.72376 DYNA INTERN> 690.37664 979.18462 0.00000 364.05622 289.78980 DYNA EXTERN> -1877.03578 -3655.84005 0.00000 -2563.08505 0.00000 DYNA PRESS> 0.00000 -2219.81584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15800 UPDECI: Nonbond update at step 15820 UPDECI: Nonbond update at step 15840 UPDECI: Nonbond update at step 15860 UPDECI: Nonbond update at step 15880 DYNA> 15900 31.80000 -3725.20313 2040.26483 -5765.46796 299.02664 DYNA PROP> 21.12418 -3705.82623 2098.16603 19.37690 2536.65523 DYNA INTERN> 671.71328 931.21686 0.00000 394.17674 302.17795 DYNA EXTERN> -1867.80705 -3648.05343 0.00000 -2548.89231 0.00000 DYNA PRESS> 0.00000 -1691.10348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 15900 UPDECI: Nonbond update at step 15920 UPDECI: Nonbond update at step 15940 UPDECI: Nonbond update at step 15960 UPDECI: Nonbond update at step 15980 DYNA> 16000 32.00000 -3724.53639 2058.29254 -5782.82893 301.66883 DYNA PROP> 21.15981 -3705.30880 2116.52860 19.22758 366.26114 DYNA INTERN> 639.01739 982.02410 0.00000 389.87397 307.31555 DYNA EXTERN> -1903.81753 -3661.18009 0.00000 -2536.06232 0.00000 DYNA PRESS> 0.00000 -244.17409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 32.00000 -3725.13331 2049.51867 -5774.65198 300.38291 AVER PROP> 21.25663 -3705.65078 2107.97042 19.48253 2159.88438 AVER INTERN> 670.55379 951.83191 0.00000 378.21938 307.81835 AVER EXTERN> -1855.05797 -3678.50999 0.00000 -2549.50744 0.00000 AVER PRESS> 0.00000 -1439.92292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 32.00000 1.19874 23.45409 24.07544 3.43749 FLUC PROP> 0.22705 0.52613 22.83816 1.14009 839.56548 FLUC INTERN> 18.00519 19.61071 0.00000 13.26630 13.15421 FLUC EXTERN> 19.65300 19.51267 0.00000 9.24946 0.00000 FLUC PRESS> 0.00000 559.71032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.71971697E-04 5.71971697E-04 E AT STEP 0 : -3705.9371 -3705.9371 CORR. COEFFICIENT : 0.31382782 0.31382782 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 16000 32.00000 -3724.53639 2058.29254 -5782.82893 301.66883 DYNA PROP> 21.15981 -3713.09716 2116.52860 11.43923 366.26114 DYNA INTERN> 639.01739 982.02410 0.00000 389.87397 307.31555 DYNA EXTERN> -1903.81753 -3661.18009 0.00000 -2536.06232 0.00000 DYNA PRESS> 0.00000 -244.17409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16000 UPDECI: Nonbond update at step 16020 UPDECI: Nonbond update at step 16040 UPDECI: Nonbond update at step 16060 UPDECI: Nonbond update at step 16080 DYNA> 16100 32.20000 -3724.48681 2035.71773 -5760.20454 298.36020 DYNA PROP> 21.03386 -3704.11007 2093.47007 20.37674 2309.39180 DYNA INTERN> 656.85400 978.19569 0.00000 404.20861 299.73624 DYNA EXTERN> -1877.01975 -3707.58581 0.00000 -2514.59353 0.00000 DYNA PRESS> 0.00000 -1539.59454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16100 UPDECI: Nonbond update at step 16120 UPDECI: Nonbond update at step 16140 UPDECI: Nonbond update at step 16160 UPDECI: Nonbond update at step 16180 DYNA> 16200 32.40000 -3723.18101 2031.80526 -5754.98627 297.78678 DYNA PROP> 21.12601 -3703.52356 2089.98554 19.65745 2386.92172 DYNA INTERN> 673.85819 959.44224 0.00000 379.33602 310.21773 DYNA EXTERN> -1924.94782 -3638.09141 0.00000 -2514.80123 0.00000 DYNA PRESS> 0.00000 -1591.28114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 16200 32.40000 -3723.18101 2031.80526 -5754.98627 297.78678 DYNA PROP> 21.12601 -3705.41283 2089.98554 17.76818 2386.92172 DYNA INTERN> 673.85819 959.44224 0.00000 379.33602 310.21773 DYNA EXTERN> -1924.94782 -3638.09141 0.00000 -2514.80123 0.00000 DYNA PRESS> 0.00000 -1591.28114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16200 UPDECI: Nonbond update at step 16220 UPDECI: Nonbond update at step 16240 UPDECI: Nonbond update at step 16260 UPDECI: Nonbond update at step 16280 DYNA> 16300 32.60000 -3723.43811 2077.93178 -5801.36989 304.54721 DYNA PROP> 21.15087 -3703.40883 2136.23318 20.02927 1624.69686 DYNA INTERN> 663.26306 936.51613 0.00000 393.10494 300.19505 DYNA EXTERN> -1907.44398 -3678.79996 0.00000 -2508.20512 0.00000 DYNA PRESS> 0.00000 -1083.13124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16300 UPDECI: Nonbond update at step 16320 UPDECI: Nonbond update at step 16340 UPDECI: Nonbond update at step 16360 UPDECI: Nonbond update at step 16380 DYNA> 16400 32.80000 -3722.01938 2044.71605 -5766.73543 299.67902 DYNA PROP> 21.48773 -3703.74800 2104.26247 18.27139 1933.40359 DYNA INTERN> 677.25960 955.39262 0.00000 387.00788 302.23999 DYNA EXTERN> -1885.68862 -3690.14312 0.00000 -2512.80379 0.00000 DYNA PRESS> 0.00000 -1288.93572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 16400 32.80000 -3722.01938 2044.71605 -5766.73543 299.67902 DYNA PROP> 21.48773 -3709.69792 2104.26247 12.32146 1933.40359 DYNA INTERN> 677.25960 955.39262 0.00000 387.00788 302.23999 DYNA EXTERN> -1885.68862 -3690.14312 0.00000 -2512.80379 0.00000 DYNA PRESS> 0.00000 -1288.93572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16400 UPDECI: Nonbond update at step 16420 UPDECI: Nonbond update at step 16440 UPDECI: Nonbond update at step 16460 UPDECI: Nonbond update at step 16480 DYNA> 16500 33.00000 -3725.02502 2067.91881 -5792.94383 303.07968 DYNA PROP> 21.12049 -3703.63647 2125.35597 21.38855 3112.14430 DYNA INTERN> 678.12780 937.55361 0.00000 390.79387 296.25559 DYNA EXTERN> -1880.93768 -3690.26834 0.00000 -2524.46868 0.00000 DYNA PRESS> 0.00000 -2074.76287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16500 UPDECI: Nonbond update at step 16520 UPDECI: Nonbond update at step 16540 UPDECI: Nonbond update at step 16560 UPDECI: Nonbond update at step 16580 DYNA> 16600 33.20000 -3723.57792 2091.50635 -5815.08426 306.53673 DYNA PROP> 21.39394 -3703.78657 2150.01076 19.79134 2822.85901 DYNA INTERN> 681.57675 931.81616 0.00000 382.40717 278.45473 DYNA EXTERN> -1883.50261 -3676.73818 0.00000 -2529.09829 0.00000 DYNA PRESS> 0.00000 -1881.90601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 16600 33.20000 -3723.57792 2091.50635 -5815.08426 306.53673 DYNA PROP> 21.39394 -3706.89744 2150.01076 16.68048 2822.85901 DYNA INTERN> 681.57675 931.81616 0.00000 382.40717 278.45473 DYNA EXTERN> -1883.50261 -3676.73818 0.00000 -2529.09829 0.00000 DYNA PRESS> 0.00000 -1881.90601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16600 UPDECI: Nonbond update at step 16620 UPDECI: Nonbond update at step 16640 UPDECI: Nonbond update at step 16660 UPDECI: Nonbond update at step 16680 DYNA> 16700 33.40000 -3722.66522 2036.43024 -5759.09545 298.46463 DYNA PROP> 21.44361 -3704.44000 2096.38369 18.22522 1497.49925 DYNA INTERN> 662.73141 956.56100 0.00000 392.71958 305.36679 DYNA EXTERN> -1847.84523 -3699.22266 0.00000 -2529.40634 0.00000 DYNA PRESS> 0.00000 -998.33283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16700 UPDECI: Nonbond update at step 16720 UPDECI: Nonbond update at step 16740 UPDECI: Nonbond update at step 16760 UPDECI: Nonbond update at step 16780 DYNA> 16800 33.60000 -3722.39632 2025.09383 -5747.49014 296.80314 DYNA PROP> 21.54491 -3704.48293 2085.21590 17.91338 2729.33184 DYNA INTERN> 672.54501 953.06230 0.00000 401.06404 315.81812 DYNA EXTERN> -1885.86781 -3658.30496 0.00000 -2545.80685 0.00000 DYNA PRESS> 0.00000 -1819.55456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 16800 33.60000 -3722.39632 2025.09383 -5747.49014 296.80314 DYNA PROP> 21.54491 -3708.25957 2085.21590 14.13674 2729.33184 DYNA INTERN> 672.54501 953.06230 0.00000 401.06404 315.81812 DYNA EXTERN> -1885.86781 -3658.30496 0.00000 -2545.80685 0.00000 DYNA PRESS> 0.00000 -1819.55456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16800 UPDECI: Nonbond update at step 16820 UPDECI: Nonbond update at step 16840 UPDECI: Nonbond update at step 16860 UPDECI: Nonbond update at step 16880 DYNA> 16900 33.80000 -3724.68487 2079.51388 -5804.19875 304.77908 DYNA PROP> 21.25869 -3704.02537 2137.37743 20.65950 3069.77068 DYNA INTERN> 673.96958 938.95262 0.00000 365.89281 294.04234 DYNA EXTERN> -1880.38596 -3656.54424 0.00000 -2540.12590 0.00000 DYNA PRESS> 0.00000 -2046.51379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 16900 UPDECI: Nonbond update at step 16920 UPDECI: Nonbond update at step 16940 UPDECI: Nonbond update at step 16960 UPDECI: Nonbond update at step 16980 DYNA> 17000 34.00000 -3723.56011 2047.96977 -5771.52987 300.15590 DYNA PROP> 21.16420 -3703.56594 2106.51731 19.99417 2960.83630 DYNA INTERN> 665.27598 952.27233 0.00000 378.09481 292.10799 DYNA EXTERN> -1876.03872 -3637.95963 0.00000 -2545.28265 0.00000 DYNA PRESS> 0.00000 -1973.89087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 34.00000 -3723.37812 2047.69073 -5771.06885 300.11500 AVER PROP> 21.27031 -3703.84213 2106.28701 19.53599 2057.85734 AVER INTERN> 670.37783 951.75323 0.00000 385.46782 302.58626 AVER EXTERN> -1877.67352 -3678.51933 0.00000 -2525.06114 0.00000 AVER PRESS> 0.00000 -1371.90489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 34.00000 1.21333 24.20762 24.98595 3.54793 FLUC PROP> 0.22909 0.41619 23.50061 1.25033 722.01900 FLUC INTERN> 17.74446 21.94239 0.00000 12.29883 12.08765 FLUC EXTERN> 19.26774 19.32199 0.00000 12.69630 0.00000 FLUC PRESS> 0.00000 481.34600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.03254719E-04 -2.03254719E-04 E AT STEP 0 : -3703.7404 -3703.7404 CORR. COEFFICIENT : -0.14097943 -0.14097943 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 17000 34.00000 -3723.56011 2047.96977 -5771.52987 300.15590 DYNA PROP> 21.16420 -3699.03324 2106.51731 24.52687 2960.83630 DYNA INTERN> 665.27598 952.27233 0.00000 378.09481 292.10799 DYNA EXTERN> -1876.03872 -3637.95963 0.00000 -2545.28265 0.00000 DYNA PRESS> 0.00000 -1973.89087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17000 UPDECI: Nonbond update at step 17020 UPDECI: Nonbond update at step 17040 UPDECI: Nonbond update at step 17060 UPDECI: Nonbond update at step 17080 DYNA> 17100 34.20000 -3720.52662 2004.80803 -5725.33465 293.83000 DYNA PROP> 21.82358 -3702.94026 2066.15025 17.58635 3472.53362 DYNA INTERN> 721.20006 913.02381 0.00000 394.65181 312.19130 DYNA EXTERN> -1886.19373 -3642.17816 0.00000 -2538.02974 0.00000 DYNA PRESS> 0.00000 -2315.02242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17100 UPDECI: Nonbond update at step 17120 UPDECI: Nonbond update at step 17140 UPDECI: Nonbond update at step 17160 UPDECI: Nonbond update at step 17180 DYNA> 17200 34.40000 -3723.12041 2033.47688 -5756.59729 298.03178 DYNA PROP> 21.14858 -3702.21619 2091.08813 20.90422 1661.55473 DYNA INTERN> 654.21024 945.30634 0.00000 414.04960 305.77790 DYNA EXTERN> -1877.45328 -3682.53690 0.00000 -2515.95117 0.00000 DYNA PRESS> 0.00000 -1107.70315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 17200 34.40000 -3723.12041 2033.47688 -5756.59729 298.03178 DYNA PROP> 21.14858 -3702.69742 2091.08813 20.42299 1661.55473 DYNA INTERN> 654.21024 945.30634 0.00000 414.04960 305.77790 DYNA EXTERN> -1877.45328 -3682.53690 0.00000 -2515.95117 0.00000 DYNA PRESS> 0.00000 -1107.70315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17200 UPDECI: Nonbond update at step 17220 UPDECI: Nonbond update at step 17240 UPDECI: Nonbond update at step 17260 UPDECI: Nonbond update at step 17280 DYNA> 17300 34.60000 -3722.12529 2063.03937 -5785.16466 302.36454 DYNA PROP> 21.10227 -3701.46541 2121.15463 20.65988 424.33584 DYNA INTERN> 653.26965 916.24035 0.00000 407.43227 301.32011 DYNA EXTERN> -1856.59747 -3708.97297 0.00000 -2497.85661 0.00000 DYNA PRESS> 0.00000 -282.89056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17300 UPDECI: Nonbond update at step 17320 UPDECI: Nonbond update at step 17340 UPDECI: Nonbond update at step 17360 UPDECI: Nonbond update at step 17380 DYNA> 17400 34.80000 -3721.91235 2055.79102 -5777.70337 301.30220 DYNA PROP> 21.18172 -3701.31985 2113.98454 20.59250 2029.24666 DYNA INTERN> 670.52337 949.12243 0.00000 413.43054 299.42527 DYNA EXTERN> -1884.77982 -3704.03365 0.00000 -2521.39151 0.00000 DYNA PRESS> 0.00000 -1352.83110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 17400 34.80000 -3721.91235 2055.79102 -5777.70337 301.30220 DYNA PROP> 21.18172 -3707.06910 2113.98454 14.84325 2029.24666 DYNA INTERN> 670.52337 949.12243 0.00000 413.43054 299.42527 DYNA EXTERN> -1884.77982 -3704.03365 0.00000 -2521.39151 0.00000 DYNA PRESS> 0.00000 -1352.83110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17400 UPDECI: Nonbond update at step 17420 UPDECI: Nonbond update at step 17440 UPDECI: Nonbond update at step 17460 UPDECI: Nonbond update at step 17480 DYNA> 17500 35.00000 -3721.45354 2034.69685 -5756.15039 298.21058 DYNA PROP> 21.39729 -3702.38622 2094.51569 19.06732 2356.92355 DYNA INTERN> 674.98636 957.09713 0.00000 378.22191 325.46353 DYNA EXTERN> -1869.68466 -3679.65411 0.00000 -2542.58055 0.00000 DYNA PRESS> 0.00000 -1571.28237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17500 UPDECI: Nonbond update at step 17520 UPDECI: Nonbond update at step 17540 UPDECI: Nonbond update at step 17560 UPDECI: Nonbond update at step 17580 DYNA> 17600 35.20000 -3722.74605 2039.31311 -5762.05915 298.88715 DYNA PROP> 21.25795 -3702.96434 2097.88020 19.78171 1003.76974 DYNA INTERN> 658.79744 945.89892 0.00000 401.96363 316.26723 DYNA EXTERN> -1865.49542 -3682.57434 0.00000 -2536.91661 0.00000 DYNA PRESS> 0.00000 -669.17983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 17600 35.20000 -3722.74605 2039.31311 -5762.05915 298.88715 DYNA PROP> 21.25795 -3712.42044 2097.88020 10.32561 1003.76974 DYNA INTERN> 658.79744 945.89892 0.00000 401.96363 316.26723 DYNA EXTERN> -1865.49542 -3682.57434 0.00000 -2536.91661 0.00000 DYNA PRESS> 0.00000 -669.17983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17600 UPDECI: Nonbond update at step 17620 UPDECI: Nonbond update at step 17640 UPDECI: Nonbond update at step 17660 UPDECI: Nonbond update at step 17680 DYNA> 17700 35.40000 -3721.93350 2048.29570 -5770.22920 300.20366 DYNA PROP> 21.25558 -3702.51537 2107.42142 19.41813 1742.19246 DYNA INTERN> 683.84223 981.03696 0.00000 353.74989 294.28135 DYNA EXTERN> -1866.54223 -3682.20570 0.00000 -2534.39170 0.00000 DYNA PRESS> 0.00000 -1161.46164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17700 UPDECI: Nonbond update at step 17720 UPDECI: Nonbond update at step 17740 UPDECI: Nonbond update at step 17760 UPDECI: Nonbond update at step 17780 DYNA> 17800 35.60000 -3720.78567 2077.02469 -5797.81036 304.41426 DYNA PROP> 21.60087 -3701.75206 2136.82363 19.03362 1367.63168 DYNA INTERN> 678.78300 929.81571 0.00000 378.56394 307.04169 DYNA EXTERN> -1873.18067 -3698.07220 0.00000 -2520.76182 0.00000 DYNA PRESS> 0.00000 -911.75446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 17800 35.60000 -3720.78567 2077.02469 -5797.81036 304.41426 DYNA PROP> 21.60087 -3701.67265 2136.82363 19.11302 1367.63168 DYNA INTERN> 678.78300 929.81571 0.00000 378.56394 307.04169 DYNA EXTERN> -1873.18067 -3698.07220 0.00000 -2520.76182 0.00000 DYNA PRESS> 0.00000 -911.75446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17800 UPDECI: Nonbond update at step 17820 UPDECI: Nonbond update at step 17840 UPDECI: Nonbond update at step 17860 UPDECI: Nonbond update at step 17880 DYNA> 17900 35.80000 -3720.94092 2051.17719 -5772.11811 300.62598 DYNA PROP> 21.44167 -3701.70737 2110.60340 19.23355 1899.25005 DYNA INTERN> 677.58591 942.39902 0.00000 382.26903 307.41663 DYNA EXTERN> -1850.87974 -3706.77705 0.00000 -2524.13190 0.00000 DYNA PRESS> 0.00000 -1266.16670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 17900 UPDECI: Nonbond update at step 17920 UPDECI: Nonbond update at step 17940 UPDECI: Nonbond update at step 17960 UPDECI: Nonbond update at step 17980 DYNA> 18000 36.00000 -3720.17810 2037.88265 -5758.06075 298.67750 DYNA PROP> 21.64410 -3702.66461 2098.51555 17.51349 3044.10856 DYNA INTERN> 713.16679 950.06983 0.00000 357.94667 308.36395 DYNA EXTERN> -1878.59621 -3677.39473 0.00000 -2531.61706 0.00000 DYNA PRESS> 0.00000 -2029.40571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 36.00000 -3721.87425 2045.97363 -5767.84788 299.86334 AVER PROP> 21.36169 -3702.17248 2105.09378 19.70177 2024.09563 AVER INTERN> 674.50645 946.53031 0.00000 387.81264 304.13294 AVER EXTERN> -1870.84412 -3683.29104 0.00000 -2526.69507 0.00000 AVER PRESS> 0.00000 -1349.39708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 36.00000 1.23233 24.34476 24.94718 3.56803 FLUC PROP> 0.20695 0.65269 23.71341 1.14645 837.77659 FLUC INTERN> 18.65892 20.75631 0.00000 15.30544 11.61664 FLUC EXTERN> 19.02974 25.01800 0.00000 11.82169 0.00000 FLUC PRESS> 0.00000 558.51773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.02414642E-04 8.02414642E-04 E AT STEP 0 : -3702.5741 -3702.5741 CORR. COEFFICIENT : 0.35489463 0.35489463 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 18000 36.00000 -3720.17810 2037.88265 -5758.06075 298.67750 DYNA PROP> 21.64410 -3704.32889 2098.51555 15.84921 3044.10856 DYNA INTERN> 713.16679 950.06983 0.00000 357.94667 308.36395 DYNA EXTERN> -1878.59621 -3677.39473 0.00000 -2531.61706 0.00000 DYNA PRESS> 0.00000 -2029.40571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18000 UPDECI: Nonbond update at step 18020 UPDECI: Nonbond update at step 18040 UPDECI: Nonbond update at step 18060 UPDECI: Nonbond update at step 18080 DYNA> 18100 36.20000 -3722.66158 2008.26360 -5730.92517 294.33645 DYNA PROP> 21.30394 -3703.27397 2067.51704 19.38760 -264.11367 DYNA INTERN> 636.47150 980.77705 0.00000 389.22859 304.92334 DYNA EXTERN> -1814.67768 -3703.17597 0.00000 -2524.47199 0.00000 DYNA PRESS> 0.00000 176.07578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18100 UPDECI: Nonbond update at step 18120 UPDECI: Nonbond update at step 18140 UPDECI: Nonbond update at step 18160 UPDECI: Nonbond update at step 18180 DYNA> 18200 36.40000 -3723.03073 2059.45761 -5782.48834 301.83958 DYNA PROP> 21.50261 -3703.59258 2118.80483 19.43815 1042.10531 DYNA INTERN> 667.96920 941.44999 0.00000 380.66731 300.52645 DYNA EXTERN> -1841.88865 -3700.63379 0.00000 -2530.57886 0.00000 DYNA PRESS> 0.00000 -694.73687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 18200 36.40000 -3723.03073 2059.45761 -5782.48834 301.83958 DYNA PROP> 21.50261 -3705.57855 2118.80483 17.45218 1042.10531 DYNA INTERN> 667.96920 941.44999 0.00000 380.66731 300.52645 DYNA EXTERN> -1841.88865 -3700.63379 0.00000 -2530.57886 0.00000 DYNA PRESS> 0.00000 -694.73687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18200 UPDECI: Nonbond update at step 18220 UPDECI: Nonbond update at step 18240 UPDECI: Nonbond update at step 18260 UPDECI: Nonbond update at step 18280 DYNA> 18300 36.60000 -3723.36316 2030.56127 -5753.92443 297.60446 DYNA PROP> 21.26506 -3703.25399 2089.02109 20.10917 2041.81368 DYNA INTERN> 677.37241 958.13669 0.00000 402.35280 298.13002 DYNA EXTERN> -1857.59001 -3695.32208 0.00000 -2537.00426 0.00000 DYNA PRESS> 0.00000 -1361.20912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18300 UPDECI: Nonbond update at step 18320 UPDECI: Nonbond update at step 18340 UPDECI: Nonbond update at step 18360 UPDECI: Nonbond update at step 18380 DYNA> 18400 36.80000 -3721.75621 2019.36954 -5741.12576 295.96417 DYNA PROP> 21.30104 -3702.42022 2078.60975 19.33599 2174.08982 DYNA INTERN> 667.04040 953.95632 0.00000 385.73909 314.40716 DYNA EXTERN> -1849.48263 -3662.03058 0.00000 -2550.75553 0.00000 DYNA PRESS> 0.00000 -1449.39321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 18400 36.80000 -3721.75621 2019.36954 -5741.12576 295.96417 DYNA PROP> 21.30104 -3704.64781 2078.60975 17.10841 2174.08982 DYNA INTERN> 667.04040 953.95632 0.00000 385.73909 314.40716 DYNA EXTERN> -1849.48263 -3662.03058 0.00000 -2550.75553 0.00000 DYNA PRESS> 0.00000 -1449.39321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18400 UPDECI: Nonbond update at step 18420 UPDECI: Nonbond update at step 18440 UPDECI: Nonbond update at step 18460 UPDECI: Nonbond update at step 18480 DYNA> 18500 37.00000 -3722.80111 2044.26288 -5767.06398 299.61260 DYNA PROP> 21.53413 -3702.92902 2103.76939 19.87209 2744.64027 DYNA INTERN> 695.91941 934.04527 0.00000 370.42475 319.24702 DYNA EXTERN> -1843.23794 -3682.87606 0.00000 -2560.58643 0.00000 DYNA PRESS> 0.00000 -1829.76018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18500 UPDECI: Nonbond update at step 18520 UPDECI: Nonbond update at step 18540 UPDECI: Nonbond update at step 18560 UPDECI: Nonbond update at step 18580 DYNA> 18600 37.20000 -3723.00206 2061.15199 -5784.15405 302.08792 DYNA PROP> 20.89903 -3702.14817 2119.19400 20.85390 1075.59386 DYNA INTERN> 613.91787 960.32093 0.00000 395.40571 314.83146 DYNA EXTERN> -1856.83532 -3667.97686 0.00000 -2543.81785 0.00000 DYNA PRESS> 0.00000 -717.06258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 18600 37.20000 -3723.00206 2061.15199 -5784.15405 302.08792 DYNA PROP> 20.89903 -3703.06381 2119.19400 19.93826 1075.59386 DYNA INTERN> 613.91787 960.32093 0.00000 395.40571 314.83146 DYNA EXTERN> -1856.83532 -3667.97686 0.00000 -2543.81785 0.00000 DYNA PRESS> 0.00000 -717.06258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18600 UPDECI: Nonbond update at step 18620 UPDECI: Nonbond update at step 18640 UPDECI: Nonbond update at step 18660 UPDECI: Nonbond update at step 18680 DYNA> 18700 37.40000 -3720.67305 2041.41688 -5762.08992 299.19549 DYNA PROP> 21.60730 -3701.75540 2101.81062 18.91765 1749.97500 DYNA INTERN> 666.78420 953.68197 0.00000 376.00669 312.71652 DYNA EXTERN> -1846.63190 -3699.43141 0.00000 -2525.21599 0.00000 DYNA PRESS> 0.00000 -1166.65000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18700 UPDECI: Nonbond update at step 18720 UPDECI: Nonbond update at step 18740 UPDECI: Nonbond update at step 18760 UPDECI: Nonbond update at step 18780 DYNA> 18800 37.60000 -3723.03732 2082.14355 -5805.18087 305.16450 DYNA PROP> 20.97287 -3700.92169 2139.73318 22.11562 2549.14516 DYNA INTERN> 668.37389 927.55892 0.00000 402.43820 299.78778 DYNA EXTERN> -1881.37455 -3700.03705 0.00000 -2521.92806 0.00000 DYNA PRESS> 0.00000 -1699.43011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 18800 37.60000 -3723.03732 2082.14355 -5805.18087 305.16450 DYNA PROP> 20.97287 -3702.28375 2139.73318 20.75357 2549.14516 DYNA INTERN> 668.37389 927.55892 0.00000 402.43820 299.78778 DYNA EXTERN> -1881.37455 -3700.03705 0.00000 -2521.92806 0.00000 DYNA PRESS> 0.00000 -1699.43011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18800 UPDECI: Nonbond update at step 18820 UPDECI: Nonbond update at step 18840 UPDECI: Nonbond update at step 18860 UPDECI: Nonbond update at step 18880 DYNA> 18900 37.80000 -3721.62126 2069.40945 -5791.03071 303.29815 DYNA PROP> 21.29221 -3701.06754 2128.64956 20.55372 3333.08089 DYNA INTERN> 665.86042 955.64261 0.00000 392.90760 290.43395 DYNA EXTERN> -1885.97404 -3694.73467 0.00000 -2515.16658 0.00000 DYNA PRESS> 0.00000 -2222.05393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 18900 UPDECI: Nonbond update at step 18920 UPDECI: Nonbond update at step 18940 UPDECI: Nonbond update at step 18960 UPDECI: Nonbond update at step 18980 DYNA> 19000 38.00000 -3721.71641 2054.34758 -5776.06399 301.09064 DYNA PROP> 21.37715 -3701.22542 2113.18186 20.49099 2637.83370 DYNA INTERN> 680.82618 937.72816 0.00000 400.88180 313.00942 DYNA EXTERN> -1901.38884 -3685.12691 0.00000 -2521.99380 0.00000 DYNA PRESS> 0.00000 -1758.55580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 38.00000 -3722.19451 2050.42860 -5772.62312 300.51627 AVER PROP> 21.34287 -3702.43292 2109.70948 19.76159 2154.36701 AVER INTERN> 675.67158 950.60499 0.00000 386.26932 303.23329 AVER EXTERN> -1864.67526 -3687.88298 0.00000 -2535.84406 0.00000 AVER PRESS> 0.00000 -1436.24468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 38.00000 1.38615 24.23513 24.90427 3.55196 FLUC PROP> 0.22719 0.91314 23.58575 1.23986 768.58034 FLUC INTERN> 18.32962 19.66203 0.00000 10.85148 12.89904 FLUC EXTERN> 22.62916 16.73592 0.00000 13.92704 0.00000 FLUC PRESS> 0.00000 512.38689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.76712905E-03 2.76712905E-03 E AT STEP 0 : -3703.8179 -3703.8179 CORR. COEFFICIENT : 0.87478334 0.87478334 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 19000 38.00000 -3721.71641 2054.34758 -5776.06399 301.09064 DYNA PROP> 21.37715 -3705.90770 2113.18186 15.80871 2637.83370 DYNA INTERN> 680.82618 937.72816 0.00000 400.88180 313.00942 DYNA EXTERN> -1901.38884 -3685.12691 0.00000 -2521.99380 0.00000 DYNA PRESS> 0.00000 -1758.55580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19000 UPDECI: Nonbond update at step 19020 UPDECI: Nonbond update at step 19040 UPDECI: Nonbond update at step 19060 UPDECI: Nonbond update at step 19080 DYNA> 19100 38.20000 -3718.29729 1995.25347 -5713.55076 292.42965 DYNA PROP> 21.75770 -3701.54545 2056.97836 16.75184 2178.66611 DYNA INTERN> 708.46027 954.96811 0.00000 394.16689 314.88406 DYNA EXTERN> -1887.94700 -3675.18498 0.00000 -2522.89811 0.00000 DYNA PRESS> 0.00000 -1452.44407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19100 UPDECI: Nonbond update at step 19120 UPDECI: Nonbond update at step 19140 UPDECI: Nonbond update at step 19160 UPDECI: Nonbond update at step 19180 DYNA> 19200 38.40000 -3721.80122 2062.89499 -5784.69621 302.34338 DYNA PROP> 21.08461 -3700.62386 2120.34401 21.17736 766.08365 DYNA INTERN> 653.43685 960.75234 0.00000 374.92368 320.13090 DYNA EXTERN> -1906.94454 -3679.88121 0.00000 -2507.11423 0.00000 DYNA PRESS> 0.00000 -510.72243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 19200 38.40000 -3721.80122 2062.89499 -5784.69621 302.34338 DYNA PROP> 21.08461 -3699.87812 2120.34401 21.92310 766.08365 DYNA INTERN> 653.43685 960.75234 0.00000 374.92368 320.13090 DYNA EXTERN> -1906.94454 -3679.88121 0.00000 -2507.11423 0.00000 DYNA PRESS> 0.00000 -510.72243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19200 UPDECI: Nonbond update at step 19220 UPDECI: Nonbond update at step 19240 UPDECI: Nonbond update at step 19260 UPDECI: Nonbond update at step 19280 DYNA> 19300 38.60000 -3720.39800 2044.56051 -5764.95851 299.65623 DYNA PROP> 21.59952 -3700.76582 2103.69480 19.63217 2343.48926 DYNA INTERN> 691.47364 963.97156 0.00000 400.34033 297.64210 DYNA EXTERN> -1912.24566 -3708.79037 0.00000 -2497.35010 0.00000 DYNA PRESS> 0.00000 -1562.32617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19300 UPDECI: Nonbond update at step 19320 UPDECI: Nonbond update at step 19340 UPDECI: Nonbond update at step 19360 UPDECI: Nonbond update at step 19380 DYNA> 19400 38.80000 -3719.54979 2038.78181 -5758.33160 298.80928 DYNA PROP> 21.67394 -3700.35387 2098.87499 19.19591 1189.20667 DYNA INTERN> 677.51540 952.48940 0.00000 388.57177 308.62424 DYNA EXTERN> -1871.84279 -3721.44443 0.00000 -2492.24519 0.00000 DYNA PRESS> 0.00000 -792.80445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 19400 38.80000 -3719.54979 2038.78181 -5758.33160 298.80928 DYNA PROP> 21.67394 -3692.63841 2098.87499 26.91137 1189.20667 DYNA INTERN> 677.51540 952.48940 0.00000 388.57177 308.62424 DYNA EXTERN> -1871.84279 -3721.44443 0.00000 -2492.24519 0.00000 DYNA PRESS> 0.00000 -792.80445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19400 UPDECI: Nonbond update at step 19420 UPDECI: Nonbond update at step 19440 UPDECI: Nonbond update at step 19460 UPDECI: Nonbond update at step 19480 DYNA> 19500 39.00000 -3722.79510 2099.45540 -5822.25050 307.70177 DYNA PROP> 20.87354 -3700.43620 2156.12196 22.35890 1808.71404 DYNA INTERN> 649.74652 952.99243 0.00000 373.13101 297.28424 DYNA EXTERN> -1882.17889 -3707.59471 0.00000 -2505.63109 0.00000 DYNA PRESS> 0.00000 -1205.80936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19500 UPDECI: Nonbond update at step 19520 UPDECI: Nonbond update at step 19540 UPDECI: Nonbond update at step 19560 UPDECI: Nonbond update at step 19580 DYNA> 19600 39.20000 -3718.61246 2036.02965 -5754.64211 298.40592 DYNA PROP> 21.58115 -3700.79156 2096.90989 17.82090 2020.07981 DYNA INTERN> 678.72160 976.17655 0.00000 362.20752 282.69819 DYNA EXTERN> -1883.26621 -3650.66449 0.00000 -2520.51528 0.00000 DYNA PRESS> 0.00000 -1346.71987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99168 OLD TEMPERATURE - 298.4059 NEW TEMPERATURE - 293.4600 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 43.217965 VELOCITY : 1.07564764E-14 7.19939774E-16 6.60947392E-03 ANGULAR MOMENTUM : 616.13412 -705.67356 -1.21099433E-08 KINETIC ENERGY : 0.61902449 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 19600 39.20000 -3753.04301 2001.59910 -5754.64211 293.35969 DYNA PROP> 21.58115 -3732.76042 2062.46930 20.28259 2015.84559 DYNA INTERN> 678.72160 976.17655 0.00000 362.20752 282.69819 DYNA EXTERN> -1883.26621 -3650.66449 0.00000 -2520.51528 0.00000 DYNA PRESS> 0.00000 -1343.89706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19600 UPDECI: Nonbond update at step 19620 UPDECI: Nonbond update at step 19640 UPDECI: Nonbond update at step 19660 UPDECI: Nonbond update at step 19680 DYNA> 19700 39.40000 -3756.17752 2048.78877 -5804.96629 300.27593 DYNA PROP> 20.95073 -3735.88597 2106.49937 20.29155 741.31145 DYNA INTERN> 637.84576 973.33077 0.00000 391.37661 284.35415 DYNA EXTERN> -1885.06420 -3678.53013 0.00000 -2528.27925 0.00000 DYNA PRESS> 0.00000 -494.20763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19700 UPDECI: Nonbond update at step 19720 UPDECI: Nonbond update at step 19740 UPDECI: Nonbond update at step 19760 UPDECI: Nonbond update at step 19780 DYNA> 19800 39.60000 -3756.90187 2092.45186 -5849.35372 306.67531 DYNA PROP> 20.86404 -3735.47813 2149.40676 21.42373 1884.47852 DYNA INTERN> 649.60897 944.37581 0.00000 386.35729 279.77062 DYNA EXTERN> -1860.35175 -3725.86759 0.00000 -2523.24707 0.00000 DYNA PRESS> 0.00000 -1256.31901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 19800 39.60000 -3756.90187 2092.45186 -5849.35372 306.67531 DYNA PROP> 20.86404 -3730.84482 2149.40676 26.05704 1884.47852 DYNA INTERN> 649.60897 944.37581 0.00000 386.35729 279.77062 DYNA EXTERN> -1860.35175 -3725.86759 0.00000 -2523.24707 0.00000 DYNA PRESS> 0.00000 -1256.31901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19800 UPDECI: Nonbond update at step 19820 UPDECI: Nonbond update at step 19840 UPDECI: Nonbond update at step 19860 UPDECI: Nonbond update at step 19880 DYNA> 19900 39.80000 -3754.89432 2025.25508 -5780.14940 296.82677 DYNA PROP> 21.46046 -3735.94271 2084.43364 18.95161 2630.70869 DYNA INTERN> 683.60008 945.34389 0.00000 389.72268 283.43150 DYNA EXTERN> -1870.82917 -3685.21047 0.00000 -2526.20790 0.00000 DYNA PRESS> 0.00000 -1753.80579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 19900 UPDECI: Nonbond update at step 19920 UPDECI: Nonbond update at step 19940 UPDECI: Nonbond update at step 19960 UPDECI: Nonbond update at step 19980 DYNA> 20000 40.00000 -3755.84859 2016.60997 -5772.45856 295.55972 DYNA PROP> 21.25396 -3735.80156 2075.49487 20.04703 117.92590 DYNA INTERN> 640.29986 977.15729 0.00000 392.39626 328.80320 DYNA EXTERN> -1875.07556 -3712.26227 0.00000 -2523.77734 0.00000 DYNA PRESS> 0.00000 -78.61727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 40.00000 -3734.49515 2050.43646 -5784.93161 300.51742 AVER PROP> 21.32552 -3714.83548 2109.40667 19.65967 2070.41843 AVER INTERN> 671.91407 952.71322 0.00000 390.78713 303.10433 AVER EXTERN> -1891.65103 -3695.36505 0.00000 -2516.43428 0.00000 AVER PRESS> 0.00000 -1380.27895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 40.00000 17.13595 25.10952 26.05859 3.68012 FLUC PROP> 0.22089 17.17259 24.52587 1.18696 683.81258 FLUC INTERN> 18.93982 21.62692 0.00000 12.91251 12.54046 FLUC EXTERN> 19.87315 19.40284 0.00000 12.36231 0.00000 FLUC PRESS> 0.00000 455.87505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.00531549E-02 -5.00531549E-02 E AT STEP 0 : -3689.7839 -3689.7839 CORR. COEFFICIENT : -0.84140430 -0.84140430 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 20000 40.00000 -3755.84859 2016.60997 -5772.45856 295.55972 DYNA PROP> 21.25396 -3730.86401 2075.49487 24.98458 117.92590 DYNA INTERN> 640.29986 977.15729 0.00000 392.39626 328.80320 DYNA EXTERN> -1875.07556 -3712.26227 0.00000 -2523.77734 0.00000 DYNA PRESS> 0.00000 -78.61727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20000 UPDECI: Nonbond update at step 20020 UPDECI: Nonbond update at step 20040 UPDECI: Nonbond update at step 20060 UPDECI: Nonbond update at step 20080 DYNA> 20100 40.20000 -3755.39044 1992.77470 -5748.16514 292.06636 DYNA PROP> 21.20337 -3736.01066 2052.39880 19.37978 1581.93182 DYNA INTERN> 641.41232 994.65771 0.00000 408.42717 299.04428 DYNA EXTERN> -1861.22695 -3706.24734 0.00000 -2524.23233 0.00000 DYNA PRESS> 0.00000 -1054.62121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20100 UPDECI: Nonbond update at step 20120 UPDECI: Nonbond update at step 20140 UPDECI: Nonbond update at step 20160 UPDECI: Nonbond update at step 20180 DYNA> 20200 40.40000 -3755.48379 2011.79565 -5767.27944 294.85412 DYNA PROP> 21.46273 -3736.46004 2071.92826 19.02375 3312.70187 DYNA INTERN> 687.89537 942.37375 0.00000 402.84575 301.87974 DYNA EXTERN> -1872.60665 -3695.49847 0.00000 -2534.16894 0.00000 DYNA PRESS> 0.00000 -2208.46791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 20200 40.40000 -3755.48379 2011.79565 -5767.27944 294.85412 DYNA PROP> 21.46273 -3729.75140 2071.92826 25.73240 3312.70187 DYNA INTERN> 687.89537 942.37375 0.00000 402.84575 301.87974 DYNA EXTERN> -1872.60665 -3695.49847 0.00000 -2534.16894 0.00000 DYNA PRESS> 0.00000 -2208.46791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20200 UPDECI: Nonbond update at step 20220 UPDECI: Nonbond update at step 20240 UPDECI: Nonbond update at step 20260 UPDECI: Nonbond update at step 20280 DYNA> 20300 40.60000 -3755.86464 2013.94775 -5769.81239 295.16954 DYNA PROP> 21.34029 -3735.70079 2072.95732 20.16385 2930.57883 DYNA INTERN> 690.65921 941.50999 0.00000 373.82742 331.39595 DYNA EXTERN> -1886.31166 -3683.80476 0.00000 -2537.08854 0.00000 DYNA PRESS> 0.00000 -1953.71922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20300 UPDECI: Nonbond update at step 20320 UPDECI: Nonbond update at step 20340 UPDECI: Nonbond update at step 20360 UPDECI: Nonbond update at step 20380 DYNA> 20400 40.80000 -3755.60055 2020.40443 -5776.00498 296.11585 DYNA PROP> 21.41337 -3735.44386 2078.89117 20.15669 1690.79419 DYNA INTERN> 686.93594 917.27187 0.00000 385.81862 321.10859 DYNA EXTERN> -1878.40787 -3671.68790 0.00000 -2537.04424 0.00000 DYNA PRESS> 0.00000 -1127.19613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 20400 40.80000 -3755.60055 2020.40443 -5776.00498 296.11585 DYNA PROP> 21.41337 -3735.69086 2078.89117 19.90969 1690.79419 DYNA INTERN> 686.93594 917.27187 0.00000 385.81862 321.10859 DYNA EXTERN> -1878.40787 -3671.68790 0.00000 -2537.04424 0.00000 DYNA PRESS> 0.00000 -1127.19613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20400 UPDECI: Nonbond update at step 20420 UPDECI: Nonbond update at step 20440 UPDECI: Nonbond update at step 20460 UPDECI: Nonbond update at step 20480 DYNA> 20500 41.00000 -3754.03064 2002.80312 -5756.83377 293.53615 DYNA PROP> 21.72803 -3736.14548 2063.83806 17.88516 2427.59397 DYNA INTERN> 677.96042 950.57914 0.00000 382.76405 315.22998 DYNA EXTERN> -1887.89478 -3667.84724 0.00000 -2527.62534 0.00000 DYNA PRESS> 0.00000 -1618.39598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20500 UPDECI: Nonbond update at step 20520 UPDECI: Nonbond update at step 20540 UPDECI: Nonbond update at step 20560 UPDECI: Nonbond update at step 20580 DYNA> 20600 41.20000 -3755.27810 2051.68617 -5806.96427 300.70058 DYNA PROP> 21.38907 -3735.07436 2110.58658 20.20374 1454.94513 DYNA INTERN> 658.68952 954.35774 0.00000 395.60549 286.67620 DYNA EXTERN> -1884.53948 -3699.59515 0.00000 -2518.15858 0.00000 DYNA PRESS> 0.00000 -969.96342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 20600 41.20000 -3755.27810 2051.68617 -5806.96427 300.70058 DYNA PROP> 21.38907 -3734.37788 2110.58658 20.90022 1454.94513 DYNA INTERN> 658.68952 954.35774 0.00000 395.60549 286.67620 DYNA EXTERN> -1884.53948 -3699.59515 0.00000 -2518.15858 0.00000 DYNA PRESS> 0.00000 -969.96342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20600 UPDECI: Nonbond update at step 20620 UPDECI: Nonbond update at step 20640 UPDECI: Nonbond update at step 20660 UPDECI: Nonbond update at step 20680 DYNA> 20700 41.40000 -3753.78255 2045.66088 -5799.44342 299.81750 DYNA PROP> 21.70053 -3734.66264 2105.50503 19.11991 556.02903 DYNA INTERN> 680.92880 942.58791 0.00000 346.81544 306.60198 DYNA EXTERN> -1891.07957 -3683.96884 0.00000 -2501.32914 0.00000 DYNA PRESS> 0.00000 -370.68602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20700 UPDECI: Nonbond update at step 20720 UPDECI: Nonbond update at step 20740 UPDECI: Nonbond update at step 20760 UPDECI: Nonbond update at step 20780 DYNA> 20800 41.60000 -3753.50284 2060.32806 -5813.83091 301.96716 DYNA PROP> 21.58556 -3734.12342 2120.05967 19.37942 1566.05105 DYNA INTERN> 692.79352 917.70541 0.00000 365.64468 304.27567 DYNA EXTERN> -1861.00519 -3715.78028 0.00000 -2517.46471 0.00000 DYNA PRESS> 0.00000 -1044.03403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 20800 41.60000 -3753.50284 2060.32806 -5813.83091 301.96716 DYNA PROP> 21.58556 -3726.82659 2120.05967 26.67626 1566.05105 DYNA INTERN> 692.79352 917.70541 0.00000 365.64468 304.27567 DYNA EXTERN> -1861.00519 -3715.78028 0.00000 -2517.46471 0.00000 DYNA PRESS> 0.00000 -1044.03403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20800 UPDECI: Nonbond update at step 20820 UPDECI: Nonbond update at step 20840 UPDECI: Nonbond update at step 20860 UPDECI: Nonbond update at step 20880 DYNA> 20900 41.80000 -3753.59304 2050.39323 -5803.98627 300.51109 DYNA PROP> 21.52331 -3733.61630 2109.66729 19.97674 1770.90404 DYNA INTERN> 691.88171 936.67937 0.00000 385.68965 299.55854 DYNA EXTERN> -1891.86482 -3694.60989 0.00000 -2531.32085 0.00000 DYNA PRESS> 0.00000 -1180.60269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20900 UPDECI: Nonbond update at step 20920 UPDECI: Nonbond update at step 20940 UPDECI: Nonbond update at step 20960 UPDECI: Nonbond update at step 20980 DYNA> 21000 42.00000 -3753.69720 2034.88266 -5788.57987 298.23781 DYNA PROP> 21.50542 -3734.51909 2094.72356 19.17811 1594.40379 DYNA INTERN> 672.61488 936.05504 0.00000 381.01791 286.36059 DYNA EXTERN> -1878.45253 -3657.76464 0.00000 -2528.41112 0.00000 DYNA PRESS> 0.00000 -1062.93586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 42.00000 -3754.94473 2038.03980 -5792.98452 298.70053 AVER PROP> 21.43843 -3735.16047 2097.40006 19.78425 2091.37736 AVER INTERN> 674.03067 943.30744 0.00000 388.39763 306.43709 AVER EXTERN> -1883.91630 -3696.40098 0.00000 -2524.84008 0.00000 AVER PRESS> 0.00000 -1394.25157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 42.00000 1.50778 26.68357 27.37195 3.91081 FLUC PROP> 0.24470 0.85570 25.96211 1.36984 783.66681 FLUC INTERN> 18.02554 22.65709 0.00000 14.55006 12.58714 FLUC EXTERN> 20.81566 20.16227 0.00000 10.16046 0.00000 FLUC PRESS> 0.00000 522.44454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.71299425E-03 2.71299425E-03 E AT STEP 0 : -3736.5183 -3736.5183 CORR. COEFFICIENT : 0.91524053 0.91524053 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 21000 42.00000 -3753.69720 2034.88266 -5788.57987 298.23781 DYNA PROP> 21.50542 -3732.79500 2094.72356 20.90221 1594.40379 DYNA INTERN> 672.61488 936.05504 0.00000 381.01791 286.36059 DYNA EXTERN> -1878.45253 -3657.76464 0.00000 -2528.41112 0.00000 DYNA PRESS> 0.00000 -1062.93586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21000 UPDECI: Nonbond update at step 21020 UPDECI: Nonbond update at step 21040 UPDECI: Nonbond update at step 21060 UPDECI: Nonbond update at step 21080 DYNA> 21100 42.20000 -3755.17545 2038.84086 -5794.01631 298.81794 DYNA PROP> 21.45235 -3734.71626 2097.46322 20.45919 3153.49641 DYNA INTERN> 711.64415 960.66582 0.00000 380.47623 291.70719 DYNA EXTERN> -1899.54573 -3709.18498 0.00000 -2529.77899 0.00000 DYNA PRESS> 0.00000 -2102.33094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21100 UPDECI: Nonbond update at step 21120 UPDECI: Nonbond update at step 21140 UPDECI: Nonbond update at step 21160 UPDECI: Nonbond update at step 21180 DYNA> 21200 42.40000 -3754.37245 2053.63582 -5808.00827 300.98633 DYNA PROP> 21.75498 -3735.94610 2114.44711 18.42635 1555.92956 DYNA INTERN> 708.45017 927.72148 0.00000 376.99529 300.82717 DYNA EXTERN> -1889.56329 -3691.28363 0.00000 -2541.15547 0.00000 DYNA PRESS> 0.00000 -1037.28637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 21200 42.40000 -3754.37245 2053.63582 -5808.00827 300.98633 DYNA PROP> 21.75498 -3740.89493 2114.44711 13.47752 1555.92956 DYNA INTERN> 708.45017 927.72148 0.00000 376.99529 300.82717 DYNA EXTERN> -1889.56329 -3691.28363 0.00000 -2541.15547 0.00000 DYNA PRESS> 0.00000 -1037.28637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21200 UPDECI: Nonbond update at step 21220 UPDECI: Nonbond update at step 21240 UPDECI: Nonbond update at step 21260 UPDECI: Nonbond update at step 21280 DYNA> 21300 42.60000 -3754.44083 2011.56104 -5766.00187 294.81974 DYNA PROP> 21.53711 -3734.80821 2071.88754 19.63263 2669.67594 DYNA INTERN> 693.11102 946.78950 0.00000 375.78841 321.90181 DYNA EXTERN> -1885.17924 -3672.01685 0.00000 -2546.39652 0.00000 DYNA PRESS> 0.00000 -1779.78396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21300 UPDECI: Nonbond update at step 21320 UPDECI: Nonbond update at step 21340 UPDECI: Nonbond update at step 21360 UPDECI: Nonbond update at step 21380 DYNA> 21400 42.80000 -3754.65085 2023.64268 -5778.29353 296.59045 DYNA PROP> 21.58450 -3735.16241 2083.00713 19.48844 2572.87052 DYNA INTERN> 673.96842 904.40358 0.00000 386.14012 318.27897 DYNA EXTERN> -1862.13851 -3653.15341 0.00000 -2545.79270 0.00000 DYNA PRESS> 0.00000 -1715.24702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 21400 42.80000 -3754.65085 2023.64268 -5778.29353 296.59045 DYNA PROP> 21.58450 -3743.54242 2083.00713 11.10843 2572.87052 DYNA INTERN> 673.96842 904.40358 0.00000 386.14012 318.27897 DYNA EXTERN> -1862.13851 -3653.15341 0.00000 -2545.79270 0.00000 DYNA PRESS> 0.00000 -1715.24702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21400 UPDECI: Nonbond update at step 21420 UPDECI: Nonbond update at step 21440 UPDECI: Nonbond update at step 21460 UPDECI: Nonbond update at step 21480 DYNA> 21500 43.00000 -3753.82078 2033.31095 -5787.13172 298.00746 DYNA PROP> 21.56665 -3733.76857 2092.85955 20.05221 472.12150 DYNA INTERN> 685.57628 940.83238 0.00000 385.85326 291.94322 DYNA EXTERN> -1914.52166 -3653.72897 0.00000 -2523.08624 0.00000 DYNA PRESS> 0.00000 -314.74767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21500 UPDECI: Nonbond update at step 21520 UPDECI: Nonbond update at step 21540 UPDECI: Nonbond update at step 21560 UPDECI: Nonbond update at step 21580 DYNA> 21600 43.20000 -3753.02441 2038.43039 -5791.45480 298.75778 DYNA PROP> 21.71538 -3733.25832 2099.15915 19.76608 564.92278 DYNA INTERN> 661.85068 927.51083 0.00000 383.59041 301.83620 DYNA EXTERN> -1871.64683 -3683.57858 0.00000 -2511.01751 0.00000 DYNA PRESS> 0.00000 -376.61519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 21600 43.20000 -3753.02441 2038.43039 -5791.45480 298.75778 DYNA PROP> 21.71538 -3734.84009 2099.15915 18.18432 564.92278 DYNA INTERN> 661.85068 927.51083 0.00000 383.59041 301.83620 DYNA EXTERN> -1871.64683 -3683.57858 0.00000 -2511.01751 0.00000 DYNA PRESS> 0.00000 -376.61519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21600 UPDECI: Nonbond update at step 21620 UPDECI: Nonbond update at step 21640 UPDECI: Nonbond update at step 21660 UPDECI: Nonbond update at step 21680 DYNA> 21700 43.40000 -3755.04991 2064.22392 -5819.27383 302.53815 DYNA PROP> 21.31730 -3733.05757 2122.55833 21.99234 2060.07252 DYNA INTERN> 685.18872 959.51420 0.00000 375.25785 299.08581 DYNA EXTERN> -1938.62771 -3697.62128 0.00000 -2502.07141 0.00000 DYNA PRESS> 0.00000 -1373.38168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21700 UPDECI: Nonbond update at step 21720 UPDECI: Nonbond update at step 21740 UPDECI: Nonbond update at step 21760 UPDECI: Nonbond update at step 21780 DYNA> 21800 43.60000 -3755.48171 2091.30994 -5846.79165 306.50795 DYNA PROP> 21.11522 -3733.01179 2148.71803 22.46991 2442.36174 DYNA INTERN> 678.13000 877.01545 0.00000 393.92954 299.14576 DYNA EXTERN> -1885.16587 -3702.90871 0.00000 -2506.93781 0.00000 DYNA PRESS> 0.00000 -1628.24116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 21800 43.60000 -3755.48171 2091.30994 -5846.79165 306.50795 DYNA PROP> 21.11522 -3743.78027 2148.71803 11.70143 2442.36174 DYNA INTERN> 678.13000 877.01545 0.00000 393.92954 299.14576 DYNA EXTERN> -1885.16587 -3702.90871 0.00000 -2506.93781 0.00000 DYNA PRESS> 0.00000 -1628.24116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21800 UPDECI: Nonbond update at step 21820 UPDECI: Nonbond update at step 21840 UPDECI: Nonbond update at step 21860 UPDECI: Nonbond update at step 21880 DYNA> 21900 43.80000 -3754.85944 2075.12654 -5829.98598 304.13606 DYNA PROP> 21.23444 -3733.13251 2133.43792 21.72692 3230.97186 DYNA INTERN> 664.52663 911.69320 0.00000 411.99205 305.57917 DYNA EXTERN> -1909.04892 -3690.23837 0.00000 -2524.48974 0.00000 DYNA PRESS> 0.00000 -2153.98124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 21900 UPDECI: Nonbond update at step 21920 UPDECI: Nonbond update at step 21940 UPDECI: Nonbond update at step 21960 UPDECI: Nonbond update at step 21980 DYNA> 22000 44.00000 -3754.37677 2026.93976 -5781.31653 297.07368 DYNA PROP> 21.43915 -3733.76506 2086.52098 20.61171 3167.50670 DYNA INTERN> 672.11821 923.23762 0.00000 399.79317 321.00665 DYNA EXTERN> -1880.16135 -3689.41445 0.00000 -2527.89639 0.00000 DYNA PRESS> 0.00000 -2111.67113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 44.00000 -3753.99593 2040.50586 -5794.50179 299.06197 AVER PROP> 21.54391 -3734.06128 2100.30655 19.93466 2108.90166 AVER INTERN> 681.76923 937.73462 0.00000 384.41757 300.05273 AVER EXTERN> -1889.53067 -3683.28206 0.00000 -2525.66322 0.00000 AVER PRESS> 0.00000 -1405.93444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 44.00000 1.40281 26.45800 27.09160 3.87775 FLUC PROP> 0.25249 0.81655 25.78291 1.30522 752.28941 FLUC INTERN> 18.44157 20.88977 0.00000 10.50869 12.09404 FLUC EXTERN> 16.55667 21.50727 0.00000 15.37741 0.00000 FLUC PRESS> 0.00000 501.52627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.22866356E-03 2.22866356E-03 E AT STEP 0 : -3735.1767 -3735.1767 CORR. COEFFICIENT : 0.78790178 0.78790178 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 22000 44.00000 -3754.37677 2026.93976 -5781.31653 297.07368 DYNA PROP> 21.43915 -3731.21655 2086.52098 23.16023 3167.50670 DYNA INTERN> 672.11821 923.23762 0.00000 399.79317 321.00665 DYNA EXTERN> -1880.16135 -3689.41445 0.00000 -2527.89639 0.00000 DYNA PRESS> 0.00000 -2111.67113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22000 UPDECI: Nonbond update at step 22020 UPDECI: Nonbond update at step 22040 UPDECI: Nonbond update at step 22060 UPDECI: Nonbond update at step 22080 DYNA> 22100 44.20000 -3754.66788 2024.70131 -5779.36920 296.74561 DYNA PROP> 21.62250 -3733.56403 2084.32766 21.10385 1608.49953 DYNA INTERN> 686.59975 963.19284 0.00000 390.24596 297.45900 DYNA EXTERN> -1872.45315 -3706.11545 0.00000 -2538.29813 0.00000 DYNA PRESS> 0.00000 -1072.33302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22100 UPDECI: Nonbond update at step 22120 UPDECI: Nonbond update at step 22140 UPDECI: Nonbond update at step 22160 UPDECI: Nonbond update at step 22180 DYNA> 22200 44.40000 -3754.83759 2061.91582 -5816.75340 302.19987 DYNA PROP> 21.35973 -3734.38835 2121.50406 20.44924 2098.37702 DYNA INTERN> 665.50163 914.58357 0.00000 422.37216 279.46428 DYNA EXTERN> -1859.90071 -3696.74143 0.00000 -2542.03290 0.00000 DYNA PRESS> 0.00000 -1398.91801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 22200 44.40000 -3754.83759 2061.91582 -5816.75340 302.19987 DYNA PROP> 21.35973 -3734.56418 2121.50406 20.27340 2098.37702 DYNA INTERN> 665.50163 914.58357 0.00000 422.37216 279.46428 DYNA EXTERN> -1859.90071 -3696.74143 0.00000 -2542.03290 0.00000 DYNA PRESS> 0.00000 -1398.91801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22200 UPDECI: Nonbond update at step 22220 UPDECI: Nonbond update at step 22240 UPDECI: Nonbond update at step 22260 UPDECI: Nonbond update at step 22280 DYNA> 22300 44.60000 -3755.28071 2061.03937 -5816.32008 302.07141 DYNA PROP> 21.31027 -3733.43795 2119.77614 21.84276 2009.11868 DYNA INTERN> 675.57671 934.94162 0.00000 394.05708 261.87505 DYNA EXTERN> -1851.14386 -3705.24928 0.00000 -2526.37740 0.00000 DYNA PRESS> 0.00000 -1339.41245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22300 UPDECI: Nonbond update at step 22320 UPDECI: Nonbond update at step 22340 UPDECI: Nonbond update at step 22360 UPDECI: Nonbond update at step 22380 DYNA> 22400 44.80000 -3753.00412 2003.20785 -5756.21197 293.59547 DYNA PROP> 21.79831 -3734.51664 2064.77330 18.48748 1716.65416 DYNA INTERN> 689.14624 933.45468 0.00000 411.24666 304.90887 DYNA EXTERN> -1848.23378 -3710.95445 0.00000 -2535.78019 0.00000 DYNA PRESS> 0.00000 -1144.43610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 22400 44.80000 -3753.00412 2003.20785 -5756.21197 293.59547 DYNA PROP> 21.79831 -3735.49619 2064.77330 17.50793 1716.65416 DYNA INTERN> 689.14624 933.45468 0.00000 411.24666 304.90887 DYNA EXTERN> -1848.23378 -3710.95445 0.00000 -2535.78019 0.00000 DYNA PRESS> 0.00000 -1144.43610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22400 UPDECI: Nonbond update at step 22420 UPDECI: Nonbond update at step 22440 UPDECI: Nonbond update at step 22460 UPDECI: Nonbond update at step 22480 DYNA> 22500 45.00000 -3754.91900 2052.24763 -5807.16663 300.78287 DYNA PROP> 21.45785 -3733.53126 2111.02004 21.38774 2594.10701 DYNA INTERN> 694.88797 923.10356 0.00000 380.35805 296.27149 DYNA EXTERN> -1870.05733 -3710.13547 0.00000 -2521.59490 0.00000 DYNA PRESS> 0.00000 -1729.40467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22500 UPDECI: Nonbond update at step 22520 UPDECI: Nonbond update at step 22540 UPDECI: Nonbond update at step 22560 UPDECI: Nonbond update at step 22580 DYNA> 22600 45.20000 -3757.38582 2063.02167 -5820.40749 302.36194 DYNA PROP> 21.21292 -3734.80342 2121.38198 22.58240 2564.35918 DYNA INTERN> 660.41713 945.44609 0.00000 363.78388 311.43423 DYNA EXTERN> -1862.94273 -3708.16236 0.00000 -2530.38373 0.00000 DYNA PRESS> 0.00000 -1709.57279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 22600 45.20000 -3757.38582 2063.02167 -5820.40749 302.36194 DYNA PROP> 21.21292 -3737.00006 2121.38198 20.38576 2564.35918 DYNA INTERN> 660.41713 945.44609 0.00000 363.78388 311.43423 DYNA EXTERN> -1862.94273 -3708.16236 0.00000 -2530.38373 0.00000 DYNA PRESS> 0.00000 -1709.57279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22600 UPDECI: Nonbond update at step 22620 UPDECI: Nonbond update at step 22640 UPDECI: Nonbond update at step 22660 UPDECI: Nonbond update at step 22680 DYNA> 22700 45.40000 -3754.66221 2029.91179 -5784.57400 297.50927 DYNA PROP> 21.71628 -3734.71989 2090.79882 19.94232 2351.71701 DYNA INTERN> 675.07966 979.65858 0.00000 371.65813 294.11516 DYNA EXTERN> -1875.80400 -3695.10838 0.00000 -2534.17316 0.00000 DYNA PRESS> 0.00000 -1567.81134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22700 UPDECI: Nonbond update at step 22720 UPDECI: Nonbond update at step 22740 UPDECI: Nonbond update at step 22760 UPDECI: Nonbond update at step 22780 DYNA> 22800 45.60000 -3751.38643 1983.99037 -5735.37680 290.77891 DYNA PROP> 21.98634 -3733.95275 2046.34162 17.43367 1522.05188 DYNA INTERN> 699.30425 967.72223 0.00000 410.66070 292.10098 DYNA EXTERN> -1874.27731 -3703.23071 0.00000 -2527.65694 0.00000 DYNA PRESS> 0.00000 -1014.70125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 22800 45.60000 -3751.38643 1983.99037 -5735.37680 290.77891 DYNA PROP> 21.98634 -3734.30331 2046.34162 17.08312 1522.05188 DYNA INTERN> 699.30425 967.72223 0.00000 410.66070 292.10098 DYNA EXTERN> -1874.27731 -3703.23071 0.00000 -2527.65694 0.00000 DYNA PRESS> 0.00000 -1014.70125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22800 UPDECI: Nonbond update at step 22820 UPDECI: Nonbond update at step 22840 UPDECI: Nonbond update at step 22860 UPDECI: Nonbond update at step 22880 DYNA> 22900 45.80000 -3752.55252 2023.94948 -5776.50200 296.63542 DYNA PROP> 21.54780 -3733.56049 2084.45958 18.99203 2124.23861 DYNA INTERN> 689.15155 952.33643 0.00000 400.72508 298.24808 DYNA EXTERN> -1926.61104 -3663.37647 0.00000 -2526.97561 0.00000 DYNA PRESS> 0.00000 -1416.15907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22900 UPDECI: Nonbond update at step 22920 UPDECI: Nonbond update at step 22940 UPDECI: Nonbond update at step 22960 UPDECI: Nonbond update at step 22980 DYNA> 23000 46.00000 -3751.28015 1992.64976 -5743.92991 292.04805 DYNA PROP> 21.93639 -3732.98809 2054.63127 18.29206 3278.82004 DYNA INTERN> 717.98051 939.75323 0.00000 395.59185 297.79971 DYNA EXTERN> -1866.02916 -3710.29259 0.00000 -2518.73346 0.00000 DYNA PRESS> 0.00000 -2185.88002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 46.00000 -3754.02728 2031.30312 -5785.33040 297.71319 AVER PROP> 21.61856 -3733.95265 2091.54147 20.07463 2106.65225 AVER INTERN> 683.63828 941.45669 0.00000 390.45738 295.68558 AVER EXTERN> -1870.19245 -3695.63259 0.00000 -2530.74329 0.00000 AVER PRESS> 0.00000 -1404.43483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 46.00000 1.19026 24.07806 24.82371 3.52894 FLUC PROP> 0.21410 0.47029 23.41763 1.17877 706.53958 FLUC INTERN> 16.96912 20.77311 0.00000 15.20838 11.72856 FLUC EXTERN> 19.63277 17.82117 0.00000 7.01605 0.00000 FLUC PRESS> 0.00000 471.02638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.40045755E-04 2.40045755E-04 E AT STEP 0 : -3734.0728 -3734.0728 CORR. COEFFICIENT : 0.14734528 0.14734528 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 23000 46.00000 -3751.28015 1992.64976 -5743.92991 292.04805 DYNA PROP> 21.93639 -3736.27966 2054.63127 15.00049 3278.82004 DYNA INTERN> 717.98051 939.75323 0.00000 395.59185 297.79971 DYNA EXTERN> -1866.02916 -3710.29259 0.00000 -2518.73346 0.00000 DYNA PRESS> 0.00000 -2185.88002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23000 UPDECI: Nonbond update at step 23020 UPDECI: Nonbond update at step 23040 UPDECI: Nonbond update at step 23060 UPDECI: Nonbond update at step 23080 DYNA> 23100 46.20000 -3753.06932 2025.49619 -5778.56551 296.86211 DYNA PROP> 21.54687 -3731.69807 2085.31603 21.37125 1918.05867 DYNA INTERN> 697.31852 960.75863 0.00000 375.15873 278.59260 DYNA EXTERN> -1878.89192 -3704.43787 0.00000 -2507.06420 0.00000 DYNA PRESS> 0.00000 -1278.70578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23100 UPDECI: Nonbond update at step 23120 UPDECI: Nonbond update at step 23140 UPDECI: Nonbond update at step 23160 UPDECI: Nonbond update at step 23180 DYNA> 23200 46.40000 -3749.89136 2025.65663 -5775.54800 296.88562 DYNA PROP> 21.93969 -3731.93039 2088.25414 17.96097 1643.29148 DYNA INTERN> 681.52146 935.88969 0.00000 390.84819 293.95080 DYNA EXTERN> -1880.90188 -3690.43020 0.00000 -2506.42605 0.00000 DYNA PRESS> 0.00000 -1095.52765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 23200 46.40000 -3749.89136 2025.65663 -5775.54800 296.88562 DYNA PROP> 21.93969 -3727.79018 2088.25414 22.10118 1643.29148 DYNA INTERN> 681.52146 935.88969 0.00000 390.84819 293.95080 DYNA EXTERN> -1880.90188 -3690.43020 0.00000 -2506.42605 0.00000 DYNA PRESS> 0.00000 -1095.52765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23200 UPDECI: Nonbond update at step 23220 UPDECI: Nonbond update at step 23240 UPDECI: Nonbond update at step 23260 UPDECI: Nonbond update at step 23280 DYNA> 23300 46.60000 -3752.12313 2013.06315 -5765.18629 295.03989 DYNA PROP> 21.75901 -3732.21050 2073.89870 19.91264 3173.61213 DYNA INTERN> 690.08398 966.80872 0.00000 406.90312 300.17628 DYNA EXTERN> -1888.49219 -3719.16838 0.00000 -2521.49783 0.00000 DYNA PRESS> 0.00000 -2115.74142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23300 UPDECI: Nonbond update at step 23320 UPDECI: Nonbond update at step 23340 UPDECI: Nonbond update at step 23360 UPDECI: Nonbond update at step 23380 DYNA> 23400 46.80000 -3752.16499 2034.84617 -5787.01117 298.23247 DYNA PROP> 21.73827 -3731.63392 2095.28037 20.53108 2192.84089 DYNA INTERN> 725.94842 923.16545 0.00000 383.71034 273.94420 DYNA EXTERN> -1908.56092 -3661.07217 0.00000 -2524.14650 0.00000 DYNA PRESS> 0.00000 -1461.89392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 23400 46.80000 -3752.16499 2034.84617 -5787.01117 298.23247 DYNA PROP> 21.73827 -3729.70125 2095.28037 22.46374 2192.84089 DYNA INTERN> 725.94842 923.16545 0.00000 383.71034 273.94420 DYNA EXTERN> -1908.56092 -3661.07217 0.00000 -2524.14650 0.00000 DYNA PRESS> 0.00000 -1461.89392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23400 UPDECI: Nonbond update at step 23420 UPDECI: Nonbond update at step 23440 UPDECI: Nonbond update at step 23460 UPDECI: Nonbond update at step 23480 DYNA> 23500 47.00000 -3750.47662 1972.32096 -5722.79758 289.06861 DYNA PROP> 21.86541 -3731.76380 2034.11129 18.71282 2135.00010 DYNA INTERN> 703.86972 968.97126 0.00000 382.23331 299.33309 DYNA EXTERN> -1864.15902 -3670.70444 0.00000 -2542.34151 0.00000 DYNA PRESS> 0.00000 -1423.33340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23500 UPDECI: Nonbond update at step 23520 UPDECI: Nonbond update at step 23540 UPDECI: Nonbond update at step 23560 UPDECI: Nonbond update at step 23580 DYNA> 23600 47.20000 -3754.36609 2061.05410 -5815.42018 302.07357 DYNA PROP> 21.41395 -3731.83482 2119.96681 22.53127 2708.84789 DYNA INTERN> 675.71872 933.43754 0.00000 383.39587 297.06316 DYNA EXTERN> -1887.18641 -3675.11762 0.00000 -2542.73145 0.00000 DYNA PRESS> 0.00000 -1805.89860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 23600 47.20000 -3754.36609 2061.05410 -5815.42018 302.07357 DYNA PROP> 21.41395 -3729.02752 2119.96681 25.33856 2708.84789 DYNA INTERN> 675.71872 933.43754 0.00000 383.39587 297.06316 DYNA EXTERN> -1887.18641 -3675.11762 0.00000 -2542.73145 0.00000 DYNA PRESS> 0.00000 -1805.89860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23600 UPDECI: Nonbond update at step 23620 UPDECI: Nonbond update at step 23640 UPDECI: Nonbond update at step 23660 UPDECI: Nonbond update at step 23680 DYNA> 23700 47.40000 -3751.80395 2008.18574 -5759.98969 294.32504 DYNA PROP> 21.89988 -3732.28062 2069.89853 19.52333 3202.41293 DYNA INTERN> 711.46065 951.31749 0.00000 380.22741 293.26161 DYNA EXTERN> -1875.65707 -3685.60607 0.00000 -2534.99371 0.00000 DYNA PRESS> 0.00000 -2134.94195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23700 UPDECI: Nonbond update at step 23720 UPDECI: Nonbond update at step 23740 UPDECI: Nonbond update at step 23760 UPDECI: Nonbond update at step 23780 DYNA> 23800 47.60000 -3753.76034 2025.68483 -5779.44517 296.88976 DYNA PROP> 21.62058 -3732.97275 2085.96845 20.78759 2194.41946 DYNA INTERN> 691.98246 919.68166 0.00000 384.48000 299.37705 DYNA EXTERN> -1872.29143 -3673.95301 0.00000 -2528.72189 0.00000 DYNA PRESS> 0.00000 -1462.94631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 23800 47.60000 -3753.76034 2025.68483 -5779.44517 296.88976 DYNA PROP> 21.62058 -3733.43219 2085.96845 20.32815 2194.41946 DYNA INTERN> 691.98246 919.68166 0.00000 384.48000 299.37705 DYNA EXTERN> -1872.29143 -3673.95301 0.00000 -2528.72189 0.00000 DYNA PRESS> 0.00000 -1462.94631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23800 UPDECI: Nonbond update at step 23820 UPDECI: Nonbond update at step 23840 UPDECI: Nonbond update at step 23860 UPDECI: Nonbond update at step 23880 DYNA> 23900 47.80000 -3753.71325 2022.08922 -5775.80247 296.36277 DYNA PROP> 21.75167 -3732.84707 2081.92385 20.86618 741.33454 DYNA INTERN> 666.86837 922.12915 0.00000 397.12553 301.08409 DYNA EXTERN> -1847.93323 -3674.73605 0.00000 -2540.34033 0.00000 DYNA PRESS> 0.00000 -494.22303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 23900 UPDECI: Nonbond update at step 23920 UPDECI: Nonbond update at step 23940 UPDECI: Nonbond update at step 23960 UPDECI: Nonbond update at step 23980 DYNA> 24000 48.00000 -3752.64766 2049.57414 -5802.22181 300.39104 DYNA PROP> 21.53893 -3731.39377 2109.31737 21.25390 1574.29147 DYNA INTERN> 658.49811 939.48469 0.00000 393.54854 313.41523 DYNA EXTERN> -1921.89622 -3669.16033 0.00000 -2516.11182 0.00000 DYNA PRESS> 0.00000 -1049.52765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 48.00000 -3752.23918 2032.37125 -5784.61042 297.86973 AVER PROP> 21.67981 -3732.01409 2093.03957 20.22509 2105.90411 AVER INTERN> 686.19255 944.37586 0.00000 381.63261 298.08118 AVER EXTERN> -1880.57197 -3687.84817 0.00000 -2526.47249 0.00000 AVER PRESS> 0.00000 -1403.93607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 48.00000 1.17773 24.15040 24.81163 3.53955 FLUC PROP> 0.22503 0.47386 23.46229 1.18308 757.39966 FLUC INTERN> 18.33762 20.89725 0.00000 12.52259 11.51039 FLUC EXTERN> 19.12756 19.05295 0.00000 12.70923 0.00000 FLUC PRESS> 0.00000 504.93310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.02408711E-04 -7.02408711E-04 E AT STEP 0 : -3731.6625 -3731.6625 CORR. COEFFICIENT : -0.42790602 -0.42790602 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 24000 48.00000 -3752.64766 2049.57414 -5802.22181 300.39104 DYNA PROP> 21.53893 -3735.06754 2109.31737 17.58012 1574.29147 DYNA INTERN> 658.49811 939.48469 0.00000 393.54854 313.41523 DYNA EXTERN> -1921.89622 -3669.16033 0.00000 -2516.11182 0.00000 DYNA PRESS> 0.00000 -1049.52765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24000 UPDECI: Nonbond update at step 24020 UPDECI: Nonbond update at step 24040 UPDECI: Nonbond update at step 24060 UPDECI: Nonbond update at step 24080 DYNA> 24100 48.20000 -3750.46498 2029.06367 -5779.52865 297.38497 DYNA PROP> 21.67150 -3730.47611 2090.23219 19.98887 3132.92131 DYNA INTERN> 704.76777 930.35481 0.00000 387.97273 310.90742 DYNA EXTERN> -1925.36384 -3676.93444 0.00000 -2511.23311 0.00000 DYNA PRESS> 0.00000 -2088.61421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24100 UPDECI: Nonbond update at step 24120 UPDECI: Nonbond update at step 24140 UPDECI: Nonbond update at step 24160 UPDECI: Nonbond update at step 24180 DYNA> 24200 48.40000 -3750.04425 2012.67363 -5762.71788 294.98280 DYNA PROP> 22.02828 -3730.76062 2074.60745 19.28364 2789.50783 DYNA INTERN> 693.70832 965.04669 0.00000 408.96996 320.29966 DYNA EXTERN> -1926.16904 -3712.02232 0.00000 -2512.55115 0.00000 DYNA PRESS> 0.00000 -1859.67189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 24200 48.40000 -3750.04425 2012.67363 -5762.71788 294.98280 DYNA PROP> 22.02828 -3724.25250 2074.60745 25.79175 2789.50783 DYNA INTERN> 693.70832 965.04669 0.00000 408.96996 320.29966 DYNA EXTERN> -1926.16904 -3712.02232 0.00000 -2512.55115 0.00000 DYNA PRESS> 0.00000 -1859.67189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24200 UPDECI: Nonbond update at step 24220 UPDECI: Nonbond update at step 24240 UPDECI: Nonbond update at step 24260 UPDECI: Nonbond update at step 24280 DYNA> 24300 48.60000 -3751.43901 2047.86582 -5799.30483 300.14066 DYNA PROP> 21.70294 -3731.02675 2108.86583 20.41227 1610.13519 DYNA INTERN> 702.61945 938.02343 0.00000 366.83626 301.40544 DYNA EXTERN> -1888.71238 -3710.47784 0.00000 -2508.99919 0.00000 DYNA PRESS> 0.00000 -1073.42346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24300 UPDECI: Nonbond update at step 24320 UPDECI: Nonbond update at step 24340 UPDECI: Nonbond update at step 24360 UPDECI: Nonbond update at step 24380 DYNA> 24400 48.80000 -3750.50337 2041.41878 -5791.92215 299.19577 DYNA PROP> 22.00406 -3731.41901 2103.21194 19.08436 3325.14060 DYNA INTERN> 725.77197 916.75972 0.00000 388.96542 300.14670 DYNA EXTERN> -1905.02138 -3701.46010 0.00000 -2517.08449 0.00000 DYNA PRESS> 0.00000 -2216.76040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 24400 48.80000 -3750.50337 2041.41878 -5791.92215 299.19577 DYNA PROP> 22.00406 -3735.48775 2103.21194 15.01562 3325.14060 DYNA INTERN> 725.77197 916.75972 0.00000 388.96542 300.14670 DYNA EXTERN> -1905.02138 -3701.46010 0.00000 -2517.08449 0.00000 DYNA PRESS> 0.00000 -2216.76040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24400 UPDECI: Nonbond update at step 24420 UPDECI: Nonbond update at step 24440 UPDECI: Nonbond update at step 24460 UPDECI: Nonbond update at step 24480 DYNA> 24500 49.00000 -3751.92054 2057.68345 -5809.60400 301.57956 DYNA PROP> 21.34423 -3731.32775 2117.30383 20.59279 1109.09291 DYNA INTERN> 651.42499 937.87153 0.00000 399.37236 314.86059 DYNA EXTERN> -1875.39799 -3717.66246 0.00000 -2520.07302 0.00000 DYNA PRESS> 0.00000 -739.39527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24500 UPDECI: Nonbond update at step 24520 UPDECI: Nonbond update at step 24540 UPDECI: Nonbond update at step 24560 UPDECI: Nonbond update at step 24580 DYNA> 24600 49.20000 -3753.92847 2052.20315 -5806.13162 300.77635 DYNA PROP> 21.12710 -3732.14823 2110.58599 21.78024 2770.50138 DYNA INTERN> 676.63015 953.91958 0.00000 385.22452 299.37091 DYNA EXTERN> -1887.85122 -3679.29971 0.00000 -2554.12584 0.00000 DYNA PRESS> 0.00000 -1847.00092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 24600 49.20000 -3753.92847 2052.20315 -5806.13162 300.77635 DYNA PROP> 21.12710 -3730.57483 2110.58599 23.35364 2770.50138 DYNA INTERN> 676.63015 953.91958 0.00000 385.22452 299.37091 DYNA EXTERN> -1887.85122 -3679.29971 0.00000 -2554.12584 0.00000 DYNA PRESS> 0.00000 -1847.00092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24600 UPDECI: Nonbond update at step 24620 UPDECI: Nonbond update at step 24640 UPDECI: Nonbond update at step 24660 UPDECI: Nonbond update at step 24680 DYNA> 24700 49.40000 -3752.78792 2028.24614 -5781.03406 297.26515 DYNA PROP> 21.45838 -3732.67291 2088.27991 20.11501 3474.40110 DYNA INTERN> 681.25413 953.16989 0.00000 402.33385 317.71843 DYNA EXTERN> -1883.94516 -3693.75507 0.00000 -2557.81014 0.00000 DYNA PRESS> 0.00000 -2316.26740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24700 UPDECI: Nonbond update at step 24720 UPDECI: Nonbond update at step 24740 UPDECI: Nonbond update at step 24760 UPDECI: Nonbond update at step 24780 DYNA> 24800 49.60000 -3753.61377 2050.76318 -5804.37695 300.56531 DYNA PROP> 21.40628 -3732.79391 2110.12794 20.81986 2162.36419 DYNA INTERN> 672.09890 935.92186 0.00000 400.38412 295.98698 DYNA EXTERN> -1878.41218 -3676.48693 0.00000 -2553.86971 0.00000 DYNA PRESS> 0.00000 -1441.57613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 24800 49.60000 -3753.61377 2050.76318 -5804.37695 300.56531 DYNA PROP> 21.40628 -3736.96177 2110.12794 16.65200 2162.36419 DYNA INTERN> 672.09890 935.92186 0.00000 400.38412 295.98698 DYNA EXTERN> -1878.41218 -3676.48693 0.00000 -2553.86971 0.00000 DYNA PRESS> 0.00000 -1441.57613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24800 UPDECI: Nonbond update at step 24820 UPDECI: Nonbond update at step 24840 UPDECI: Nonbond update at step 24860 UPDECI: Nonbond update at step 24880 DYNA> 24900 49.80000 -3751.33512 1999.95156 -5751.28668 293.11822 DYNA PROP> 21.51343 -3731.54579 2060.31117 19.78933 1406.09737 DYNA INTERN> 687.16722 947.73191 0.00000 391.07370 324.91051 DYNA EXTERN> -1895.67402 -3680.06860 0.00000 -2526.42740 0.00000 DYNA PRESS> 0.00000 -937.39824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 24900 UPDECI: Nonbond update at step 24920 UPDECI: Nonbond update at step 24940 UPDECI: Nonbond update at step 24960 UPDECI: Nonbond update at step 24980 DYNA> 25000 50.00000 -3750.53128 2059.61502 -5810.14630 301.86265 DYNA PROP> 21.48698 -3730.55157 2119.82769 19.97971 2126.03576 DYNA INTERN> 660.69193 943.11373 0.00000 379.11367 300.64783 DYNA EXTERN> -1898.89535 -3679.36052 0.00000 -2515.45759 0.00000 DYNA PRESS> 0.00000 -1417.35717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 50.00000 -3751.61102 2038.37631 -5789.98733 298.74985 AVER PROP> 21.60516 -3731.47024 2098.80223 20.14078 2096.15890 AVER INTERN> 677.14578 946.41357 0.00000 387.77823 306.61927 AVER EXTERN> -1887.97729 -3693.95895 0.00000 -2526.00794 0.00000 AVER PRESS> 0.00000 -1397.43927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 50.00000 1.23568 24.08113 24.72444 3.52939 FLUC PROP> 0.21709 0.78453 23.48458 1.13793 778.85107 FLUC INTERN> 16.65670 19.86119 0.00000 11.35104 12.83024 FLUC EXTERN> 18.53657 15.61502 0.00000 17.93527 0.00000 FLUC PRESS> 0.00000 519.23404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.42374828E-03 -1.42374828E-03 E AT STEP 0 : -3730.7577 -3730.7577 CORR. COEFFICIENT : -0.52388100 -0.52388100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 25000 50.00000 -3750.53128 2059.61502 -5810.14630 301.86265 DYNA PROP> 21.48698 -3733.79562 2119.82769 16.73566 2126.03576 DYNA INTERN> 660.69193 943.11373 0.00000 379.11367 300.64783 DYNA EXTERN> -1898.89535 -3679.36052 0.00000 -2515.45759 0.00000 DYNA PRESS> 0.00000 -1417.35717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25000 UPDECI: Nonbond update at step 25020 UPDECI: Nonbond update at step 25040 UPDECI: Nonbond update at step 25060 UPDECI: Nonbond update at step 25080 DYNA> 25100 50.20000 -3749.28211 2009.01921 -5758.30132 294.44720 DYNA PROP> 21.90994 -3730.33608 2070.27755 18.94603 2159.77088 DYNA INTERN> 711.18249 943.73941 0.00000 383.16762 299.86913 DYNA EXTERN> -1890.38592 -3709.35445 0.00000 -2496.51960 0.00000 DYNA PRESS> 0.00000 -1439.84725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25100 UPDECI: Nonbond update at step 25120 UPDECI: Nonbond update at step 25140 UPDECI: Nonbond update at step 25160 UPDECI: Nonbond update at step 25180 DYNA> 25200 50.40000 -3748.04375 1987.18167 -5735.22542 291.24663 DYNA PROP> 22.00841 -3730.59914 2049.83065 17.44461 608.23805 DYNA INTERN> 692.92851 977.92559 0.00000 402.61257 304.13913 DYNA EXTERN> -1901.99190 -3706.49061 0.00000 -2504.34871 0.00000 DYNA PRESS> 0.00000 -405.49203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 25200 50.40000 -3748.04375 1987.18167 -5735.22542 291.24663 DYNA PROP> 22.00841 -3730.38958 2049.83065 17.65418 608.23805 DYNA INTERN> 692.92851 977.92559 0.00000 402.61257 304.13913 DYNA EXTERN> -1901.99190 -3706.49061 0.00000 -2504.34871 0.00000 DYNA PRESS> 0.00000 -405.49203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25200 UPDECI: Nonbond update at step 25220 UPDECI: Nonbond update at step 25240 UPDECI: Nonbond update at step 25260 UPDECI: Nonbond update at step 25280 DYNA> 25300 50.60000 -3750.12701 2012.52811 -5762.65512 294.96147 DYNA PROP> 21.70866 -3730.22158 2072.94040 19.90543 2349.50634 DYNA INTERN> 706.62808 964.83208 0.00000 389.29535 297.07273 DYNA EXTERN> -1919.04480 -3681.31876 0.00000 -2520.11981 0.00000 DYNA PRESS> 0.00000 -1566.33756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25300 UPDECI: Nonbond update at step 25320 UPDECI: Nonbond update at step 25340 UPDECI: Nonbond update at step 25360 UPDECI: Nonbond update at step 25380 DYNA> 25400 50.80000 -3749.91232 2031.87528 -5781.78760 297.79704 DYNA PROP> 21.89281 -3730.51221 2092.86478 19.40011 1468.61074 DYNA INTERN> 669.94330 927.67003 0.00000 393.62385 311.98505 DYNA EXTERN> -1883.78423 -3704.56599 0.00000 -2496.65961 0.00000 DYNA PRESS> 0.00000 -979.07383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 25400 50.80000 -3749.91232 2031.87528 -5781.78760 297.79704 DYNA PROP> 21.89281 -3737.38782 2092.86478 12.52450 1468.61074 DYNA INTERN> 669.94330 927.67003 0.00000 393.62385 311.98505 DYNA EXTERN> -1883.78423 -3704.56599 0.00000 -2496.65961 0.00000 DYNA PRESS> 0.00000 -979.07383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25400 UPDECI: Nonbond update at step 25420 UPDECI: Nonbond update at step 25440 UPDECI: Nonbond update at step 25460 UPDECI: Nonbond update at step 25480 DYNA> 25500 51.00000 -3749.78130 2045.62522 -5795.40652 299.81227 DYNA PROP> 21.61933 -3730.25273 2106.77758 19.52856 2062.27046 DYNA INTERN> 684.65080 958.69710 0.00000 391.37283 284.68166 DYNA EXTERN> -1924.23306 -3675.24166 0.00000 -2515.33419 0.00000 DYNA PRESS> 0.00000 -1374.84697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25500 UPDECI: Nonbond update at step 25520 UPDECI: Nonbond update at step 25540 UPDECI: Nonbond update at step 25560 UPDECI: Nonbond update at step 25580 DYNA> 25600 51.20000 -3753.53869 2073.02300 -5826.56169 303.82776 DYNA PROP> 20.94259 -3730.80180 2130.84028 22.73689 1626.54801 DYNA INTERN> 637.02087 951.75034 0.00000 402.81539 312.53081 DYNA EXTERN> -1913.22255 -3697.18976 0.00000 -2520.26678 0.00000 DYNA PRESS> 0.00000 -1084.36534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 25600 51.20000 -3753.53869 2073.02300 -5826.56169 303.82776 DYNA PROP> 20.94259 -3733.81610 2130.84028 19.72259 1626.54801 DYNA INTERN> 637.02087 951.75034 0.00000 402.81539 312.53081 DYNA EXTERN> -1913.22255 -3697.18976 0.00000 -2520.26678 0.00000 DYNA PRESS> 0.00000 -1084.36534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25600 UPDECI: Nonbond update at step 25620 UPDECI: Nonbond update at step 25640 UPDECI: Nonbond update at step 25660 UPDECI: Nonbond update at step 25680 DYNA> 25700 51.40000 -3752.67091 2118.18798 -5870.85889 310.44726 DYNA PROP> 21.18222 -3730.29077 2176.08900 22.38014 2011.61597 DYNA INTERN> 665.33146 912.77592 0.00000 388.66107 314.23097 DYNA EXTERN> -1879.63126 -3746.37052 0.00000 -2525.85655 0.00000 DYNA PRESS> 0.00000 -1341.07731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25700 UPDECI: Nonbond update at step 25720 UPDECI: Nonbond update at step 25740 UPDECI: Nonbond update at step 25760 UPDECI: Nonbond update at step 25780 DYNA> 25800 51.60000 -3750.14054 2015.04917 -5765.18971 295.33097 DYNA PROP> 21.58537 -3730.76738 2075.01744 19.37316 2252.48983 DYNA INTERN> 684.37677 971.58579 0.00000 378.30374 313.28629 DYNA EXTERN> -1901.54795 -3684.45586 0.00000 -2526.73850 0.00000 DYNA PRESS> 0.00000 -1501.65989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 25800 51.60000 -3750.14054 2015.04917 -5765.18971 295.33097 DYNA PROP> 21.58537 -3729.63657 2075.01744 20.50397 2252.48983 DYNA INTERN> 684.37677 971.58579 0.00000 378.30374 313.28629 DYNA EXTERN> -1901.54795 -3684.45586 0.00000 -2526.73850 0.00000 DYNA PRESS> 0.00000 -1501.65989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25800 UPDECI: Nonbond update at step 25820 UPDECI: Nonbond update at step 25840 UPDECI: Nonbond update at step 25860 UPDECI: Nonbond update at step 25880 DYNA> 25900 51.80000 -3750.45496 2035.91888 -5786.37384 298.38968 DYNA PROP> 21.43916 -3731.07504 2095.13539 19.37993 1425.90870 DYNA INTERN> 651.37641 962.94212 0.00000 397.52627 311.03955 DYNA EXTERN> -1880.08588 -3701.40386 0.00000 -2527.76844 0.00000 DYNA PRESS> 0.00000 -950.60580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 25900 UPDECI: Nonbond update at step 25920 UPDECI: Nonbond update at step 25940 UPDECI: Nonbond update at step 25960 UPDECI: Nonbond update at step 25980 DYNA> 26000 52.00000 -3752.47100 2047.55129 -5800.02228 300.09456 DYNA PROP> 21.02156 -3731.70326 2105.01024 20.76774 1750.98268 DYNA INTERN> 669.34314 968.55168 0.00000 398.41483 286.72167 DYNA EXTERN> -1863.60890 -3718.17450 0.00000 -2541.27021 0.00000 DYNA PRESS> 0.00000 -1167.32179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 52.00000 -3750.49715 2042.18586 -5792.68301 299.30819 AVER PROP> 21.51080 -3730.52201 2102.10639 19.97514 2045.70962 AVER INTERN> 678.59026 952.19142 0.00000 386.96814 302.82555 AVER EXTERN> -1894.18597 -3702.13714 0.00000 -2516.93528 0.00000 AVER PRESS> 0.00000 -1363.80641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 52.00000 1.25675 25.10907 25.93445 3.68005 FLUC PROP> 0.26204 0.46437 24.29008 1.33633 661.82923 FLUC INTERN> 18.35978 21.91129 0.00000 12.43298 12.24719 FLUC EXTERN> 21.46877 20.37310 0.00000 12.58310 0.00000 FLUC PRESS> 0.00000 441.21949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.07626230E-03 -1.07626230E-03 E AT STEP 0 : -3729.9833 -3729.9833 CORR. COEFFICIENT : -0.66906098 -0.66906098 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 26000 52.00000 -3752.47100 2047.55129 -5800.02228 300.09456 DYNA PROP> 21.02156 -3736.45171 2105.01024 16.01929 1750.98268 DYNA INTERN> 669.34314 968.55168 0.00000 398.41483 286.72167 DYNA EXTERN> -1863.60890 -3718.17450 0.00000 -2541.27021 0.00000 DYNA PRESS> 0.00000 -1167.32179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26000 UPDECI: Nonbond update at step 26020 UPDECI: Nonbond update at step 26040 UPDECI: Nonbond update at step 26060 UPDECI: Nonbond update at step 26080 DYNA> 26100 52.20000 -3750.93634 2038.02045 -5788.95679 298.69770 DYNA PROP> 21.42722 -3731.51540 2097.42737 19.42094 3588.88607 DYNA INTERN> 680.52503 934.74731 0.00000 401.87521 319.28635 DYNA EXTERN> -1880.77099 -3710.00154 0.00000 -2534.61816 0.00000 DYNA PRESS> 0.00000 -2392.59071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26100 UPDECI: Nonbond update at step 26120 UPDECI: Nonbond update at step 26140 UPDECI: Nonbond update at step 26160 UPDECI: Nonbond update at step 26180 DYNA> 26200 52.40000 -3750.23539 2055.64580 -5805.88119 301.28091 DYNA PROP> 21.73433 -3731.74147 2115.95062 18.49392 1183.21031 DYNA INTERN> 692.25765 948.31787 0.00000 360.75156 315.45465 DYNA EXTERN> -1872.14547 -3720.17818 0.00000 -2530.33927 0.00000 DYNA PRESS> 0.00000 -788.80687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 26200 52.40000 -3750.23539 2055.64580 -5805.88119 301.28091 DYNA PROP> 21.73433 -3725.92057 2115.95062 24.31482 1183.21031 DYNA INTERN> 692.25765 948.31787 0.00000 360.75156 315.45465 DYNA EXTERN> -1872.14547 -3720.17818 0.00000 -2530.33927 0.00000 DYNA PRESS> 0.00000 -788.80687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26200 UPDECI: Nonbond update at step 26220 UPDECI: Nonbond update at step 26240 UPDECI: Nonbond update at step 26260 UPDECI: Nonbond update at step 26280 DYNA> 26300 52.60000 -3749.47490 2053.59119 -5803.06609 300.97979 DYNA PROP> 21.69454 -3730.76281 2113.93328 18.71209 1878.84303 DYNA INTERN> 683.38528 918.86853 0.00000 372.70874 314.72004 DYNA EXTERN> -1872.63739 -3685.19822 0.00000 -2534.91307 0.00000 DYNA PRESS> 0.00000 -1252.56202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26300 UPDECI: Nonbond update at step 26320 UPDECI: Nonbond update at step 26340 UPDECI: Nonbond update at step 26360 UPDECI: Nonbond update at step 26380 DYNA> 26400 52.80000 -3750.80664 2053.18359 -5803.99023 300.92005 DYNA PROP> 21.28830 -3731.06278 2113.06205 19.74386 2132.34111 DYNA INTERN> 679.97430 966.92408 0.00000 361.25322 282.60630 DYNA EXTERN> -1884.15428 -3677.88598 0.00000 -2532.70788 0.00000 DYNA PRESS> 0.00000 -1421.56074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 26400 52.80000 -3750.80664 2053.18359 -5803.99023 300.92005 DYNA PROP> 21.28830 -3727.82865 2113.06205 22.97799 2132.34111 DYNA INTERN> 679.97430 966.92408 0.00000 361.25322 282.60630 DYNA EXTERN> -1884.15428 -3677.88598 0.00000 -2532.70788 0.00000 DYNA PRESS> 0.00000 -1421.56074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26400 UPDECI: Nonbond update at step 26420 UPDECI: Nonbond update at step 26440 UPDECI: Nonbond update at step 26460 UPDECI: Nonbond update at step 26480 DYNA> 26500 53.00000 -3750.65979 2051.57198 -5802.23178 300.68385 DYNA PROP> 21.52080 -3730.72852 2111.25881 19.93128 1433.85583 DYNA INTERN> 668.67481 933.79895 0.00000 367.31547 298.19310 DYNA EXTERN> -1849.29309 -3701.83213 0.00000 -2519.08889 0.00000 DYNA PRESS> 0.00000 -955.90389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26500 UPDECI: Nonbond update at step 26520 UPDECI: Nonbond update at step 26540 UPDECI: Nonbond update at step 26560 UPDECI: Nonbond update at step 26580 DYNA> 26600 53.20000 -3749.17909 2020.94421 -5770.12330 296.19496 DYNA PROP> 21.82789 -3730.34736 2082.17945 18.83172 1388.85702 DYNA INTERN> 676.44184 960.39069 0.00000 389.35069 306.28138 DYNA EXTERN> -1844.38306 -3743.24845 0.00000 -2514.95640 0.00000 DYNA PRESS> 0.00000 -925.90468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 26600 53.20000 -3749.17909 2020.94421 -5770.12330 296.19496 DYNA PROP> 21.82789 -3726.67884 2082.17945 22.50024 1388.85702 DYNA INTERN> 676.44184 960.39069 0.00000 389.35069 306.28138 DYNA EXTERN> -1844.38306 -3743.24845 0.00000 -2514.95640 0.00000 DYNA PRESS> 0.00000 -925.90468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26600 UPDECI: Nonbond update at step 26620 UPDECI: Nonbond update at step 26640 UPDECI: Nonbond update at step 26660 UPDECI: Nonbond update at step 26680 DYNA> 26700 53.40000 -3750.24490 2031.45009 -5781.69499 297.73473 DYNA PROP> 21.49980 -3730.12398 2090.87775 20.12092 1254.91528 DYNA INTERN> 693.77060 916.23356 0.00000 405.89620 296.66690 DYNA EXTERN> -1866.27052 -3699.39035 0.00000 -2528.60139 0.00000 DYNA PRESS> 0.00000 -836.61018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26700 UPDECI: Nonbond update at step 26720 UPDECI: Nonbond update at step 26740 UPDECI: Nonbond update at step 26760 UPDECI: Nonbond update at step 26780 DYNA> 26800 53.60000 -3751.08243 2029.09960 -5780.18203 297.39023 DYNA PROP> 21.37070 -3730.22420 2087.80982 20.85823 1986.35449 DYNA INTERN> 673.44446 928.66660 0.00000 371.17119 299.58210 DYNA EXTERN> -1831.31871 -3690.84924 0.00000 -2530.87844 0.00000 DYNA PRESS> 0.00000 -1324.23633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 26800 53.60000 -3751.08243 2029.09960 -5780.18203 297.39023 DYNA PROP> 21.37070 -3729.48281 2087.80982 21.59962 1986.35449 DYNA INTERN> 673.44446 928.66660 0.00000 371.17119 299.58210 DYNA EXTERN> -1831.31871 -3690.84924 0.00000 -2530.87844 0.00000 DYNA PRESS> 0.00000 -1324.23633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26800 UPDECI: Nonbond update at step 26820 UPDECI: Nonbond update at step 26840 UPDECI: Nonbond update at step 26860 UPDECI: Nonbond update at step 26880 DYNA> 26900 53.80000 -3751.28703 2076.81800 -5828.10503 304.38397 DYNA PROP> 21.33618 -3729.98863 2134.70556 21.29840 2246.76075 DYNA INTERN> 650.57337 944.40753 0.00000 388.20355 305.76921 DYNA EXTERN> -1920.19257 -3659.59833 0.00000 -2537.26779 0.00000 DYNA PRESS> 0.00000 -1497.84050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 26900 UPDECI: Nonbond update at step 26920 UPDECI: Nonbond update at step 26940 UPDECI: Nonbond update at step 26960 UPDECI: Nonbond update at step 26980 DYNA> 27000 54.00000 -3748.28184 2021.80128 -5770.08312 296.32057 DYNA PROP> 21.80652 -3729.96784 2082.48648 18.31400 1447.84666 DYNA INTERN> 703.52933 941.18159 0.00000 398.55436 297.64635 DYNA EXTERN> -1900.60691 -3686.04016 0.00000 -2524.34767 0.00000 DYNA PRESS> 0.00000 -965.23111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 54.00000 -3750.54304 2042.20614 -5792.74919 299.31116 AVER PROP> 21.48808 -3730.74579 2101.60149 19.79725 2112.04143 AVER INTERN> 680.50388 945.55091 0.00000 378.29477 305.93654 AVER EXTERN> -1872.09515 -3699.98080 0.00000 -2530.95933 0.00000 AVER PRESS> 0.00000 -1408.02762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 54.00000 1.20793 25.19024 25.93202 3.69195 FLUC PROP> 0.23650 0.60054 24.51848 1.18891 719.51000 FLUC INTERN> 18.47733 21.96120 0.00000 14.49469 12.17474 FLUC EXTERN> 20.29280 27.43478 0.00000 7.88541 0.00000 FLUC PRESS> 0.00000 479.67333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78453830E-03 1.78453830E-03 E AT STEP 0 : -3731.6390 -3731.6390 CORR. COEFFICIENT : 0.85781585 0.85781585 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 27000 54.00000 -3748.28184 2021.80128 -5770.08312 296.32057 DYNA PROP> 21.80652 -3727.35842 2082.48648 20.92342 1447.84666 DYNA INTERN> 703.52933 941.18159 0.00000 398.55436 297.64635 DYNA EXTERN> -1900.60691 -3686.04016 0.00000 -2524.34767 0.00000 DYNA PRESS> 0.00000 -965.23111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27000 UPDECI: Nonbond update at step 27020 UPDECI: Nonbond update at step 27040 UPDECI: Nonbond update at step 27060 UPDECI: Nonbond update at step 27080 DYNA> 27100 54.20000 -3749.34313 2034.94121 -5784.28434 298.24640 DYNA PROP> 21.53432 -3729.79493 2094.13491 19.54820 3065.36103 DYNA INTERN> 663.73607 931.48881 0.00000 386.78371 322.45355 DYNA EXTERN> -1874.60086 -3682.98427 0.00000 -2531.16135 0.00000 DYNA PRESS> 0.00000 -2043.57402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27100 UPDECI: Nonbond update at step 27120 UPDECI: Nonbond update at step 27140 UPDECI: Nonbond update at step 27160 UPDECI: Nonbond update at step 27180 DYNA> 27200 54.40000 -3748.88286 2023.68255 -5772.56541 296.59630 DYNA PROP> 21.64720 -3730.25069 2083.59468 18.63217 1115.08755 DYNA INTERN> 683.78984 951.50599 0.00000 378.72830 312.55116 DYNA EXTERN> -1862.80512 -3709.24976 0.00000 -2527.08584 0.00000 DYNA PRESS> 0.00000 -743.39170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 27200 54.40000 -3748.88286 2023.68255 -5772.56541 296.59630 DYNA PROP> 21.64720 -3732.92953 2083.59468 15.95332 1115.08755 DYNA INTERN> 683.78984 951.50599 0.00000 378.72830 312.55116 DYNA EXTERN> -1862.80512 -3709.24976 0.00000 -2527.08584 0.00000 DYNA PRESS> 0.00000 -743.39170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27200 UPDECI: Nonbond update at step 27220 UPDECI: Nonbond update at step 27240 UPDECI: Nonbond update at step 27260 UPDECI: Nonbond update at step 27280 DYNA> 27300 54.60000 -3748.36062 2034.10135 -5782.46197 298.12330 DYNA PROP> 21.72470 -3730.41561 2095.08310 17.94501 1441.44078 DYNA INTERN> 657.05956 971.31004 0.00000 425.00511 323.39734 DYNA EXTERN> -1899.77393 -3734.18265 0.00000 -2525.27744 0.00000 DYNA PRESS> 0.00000 -960.96052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27300 UPDECI: Nonbond update at step 27320 UPDECI: Nonbond update at step 27340 UPDECI: Nonbond update at step 27360 UPDECI: Nonbond update at step 27380 DYNA> 27400 54.80000 -3750.31015 2098.46232 -5848.77248 307.55622 DYNA PROP> 21.06897 -3728.52354 2155.98580 21.78661 1234.46511 DYNA INTERN> 641.18278 933.24938 0.00000 386.97875 298.53471 DYNA EXTERN> -1872.22410 -3728.40171 0.00000 -2508.09229 0.00000 DYNA PRESS> 0.00000 -822.97674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 27400 54.80000 -3750.31015 2098.46232 -5848.77248 307.55622 DYNA PROP> 21.06897 -3731.60421 2155.98580 18.70595 1234.46511 DYNA INTERN> 641.18278 933.24938 0.00000 386.97875 298.53471 DYNA EXTERN> -1872.22410 -3728.40171 0.00000 -2508.09229 0.00000 DYNA PRESS> 0.00000 -822.97674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27400 UPDECI: Nonbond update at step 27420 UPDECI: Nonbond update at step 27440 UPDECI: Nonbond update at step 27460 UPDECI: Nonbond update at step 27480 DYNA> 27500 55.00000 -3748.55637 2056.35813 -5804.91450 301.38532 DYNA PROP> 21.10370 -3728.11990 2114.56056 20.43647 2074.27351 DYNA INTERN> 646.91137 937.27949 0.00000 387.95490 330.99629 DYNA EXTERN> -1890.61082 -3718.36607 0.00000 -2499.07966 0.00000 DYNA PRESS> 0.00000 -1382.84901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27500 UPDECI: Nonbond update at step 27520 UPDECI: Nonbond update at step 27540 UPDECI: Nonbond update at step 27560 UPDECI: Nonbond update at step 27580 DYNA> 27600 55.20000 -3747.84361 2023.86827 -5771.71189 296.62352 DYNA PROP> 21.42692 -3728.14053 2083.23655 19.70309 2782.47141 DYNA INTERN> 663.08304 957.89053 0.00000 402.84880 299.99350 DYNA EXTERN> -1894.32210 -3688.39573 0.00000 -2512.80993 0.00000 DYNA PRESS> 0.00000 -1854.98094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 27600 55.20000 -3747.84361 2023.86827 -5771.71189 296.62352 DYNA PROP> 21.42692 -3723.76412 2083.23655 24.07949 2782.47141 DYNA INTERN> 663.08304 957.89053 0.00000 402.84880 299.99350 DYNA EXTERN> -1894.32210 -3688.39573 0.00000 -2512.80993 0.00000 DYNA PRESS> 0.00000 -1854.98094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27600 UPDECI: Nonbond update at step 27620 UPDECI: Nonbond update at step 27640 UPDECI: Nonbond update at step 27660 UPDECI: Nonbond update at step 27680 DYNA> 27700 55.40000 -3748.68847 2057.55459 -5806.24305 301.56067 DYNA PROP> 21.11753 -3727.93676 2116.09813 20.75171 1684.69503 DYNA INTERN> 647.32675 969.54909 0.00000 399.11575 303.23377 DYNA EXTERN> -1914.67542 -3694.27985 0.00000 -2516.51315 0.00000 DYNA PRESS> 0.00000 -1123.13002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27700 UPDECI: Nonbond update at step 27720 UPDECI: Nonbond update at step 27740 UPDECI: Nonbond update at step 27760 UPDECI: Nonbond update at step 27780 DYNA> 27800 55.60000 -3747.21256 2029.20131 -5776.41387 297.40514 DYNA PROP> 21.47193 -3727.79940 2088.94030 19.41316 1548.71007 DYNA INTERN> 671.90593 968.89020 0.00000 418.25331 293.02657 DYNA EXTERN> -1896.64794 -3711.48483 0.00000 -2520.35711 0.00000 DYNA PRESS> 0.00000 -1032.47338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 27800 55.60000 -3747.21256 2029.20131 -5776.41387 297.40514 DYNA PROP> 21.47193 -3725.49531 2088.94030 21.71725 1548.71007 DYNA INTERN> 671.90593 968.89020 0.00000 418.25331 293.02657 DYNA EXTERN> -1896.64794 -3711.48483 0.00000 -2520.35711 0.00000 DYNA PRESS> 0.00000 -1032.47338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27800 UPDECI: Nonbond update at step 27820 UPDECI: Nonbond update at step 27840 UPDECI: Nonbond update at step 27860 UPDECI: Nonbond update at step 27880 DYNA> 27900 55.80000 -3745.61610 2054.58595 -5800.20205 301.12558 DYNA PROP> 21.66019 -3728.36710 2116.37130 17.24900 2534.67702 DYNA INTERN> 666.62480 965.28263 0.00000 400.42595 307.79046 DYNA EXTERN> -1888.90856 -3717.50458 0.00000 -2533.91276 0.00000 DYNA PRESS> 0.00000 -1689.78468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 27900 UPDECI: Nonbond update at step 27920 UPDECI: Nonbond update at step 27940 UPDECI: Nonbond update at step 27960 UPDECI: Nonbond update at step 27980 DYNA> 28000 56.00000 -3747.80049 2071.22700 -5819.02749 303.56454 DYNA PROP> 21.51814 -3727.68024 2130.57929 20.12025 2078.39407 DYNA INTERN> 673.48702 930.13859 0.00000 401.41533 308.71496 DYNA EXTERN> -1917.27295 -3702.61585 0.00000 -2512.89458 0.00000 DYNA PRESS> 0.00000 -1385.59604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 56.00000 -3748.57996 2045.83958 -5794.41955 299.84369 AVER PROP> 21.50217 -3728.81368 2105.13920 19.76629 2077.74499 AVER INTERN> 679.47133 940.12461 0.00000 395.61819 304.51109 AVER EXTERN> -1890.48373 -3704.18478 0.00000 -2519.47626 0.00000 AVER PRESS> 0.00000 -1385.16332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 56.00000 1.40736 22.81082 23.39894 3.34321 FLUC PROP> 0.20825 0.96946 22.18806 1.15418 797.17716 FLUC INTERN> 18.29989 20.82387 0.00000 16.95108 12.26564 FLUC EXTERN> 19.46245 19.74877 0.00000 11.48072 0.00000 FLUC PRESS> 0.00000 531.45144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.88454960E-03 2.88454960E-03 E AT STEP 0 : -3730.2574 -3730.2574 CORR. COEFFICIENT : 0.85893162 0.85893162 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 28000 56.00000 -3747.80049 2071.22700 -5819.02749 303.56454 DYNA PROP> 21.51814 -3728.92633 2130.57929 18.87416 2078.39407 DYNA INTERN> 673.48702 930.13859 0.00000 401.41533 308.71496 DYNA EXTERN> -1917.27295 -3702.61585 0.00000 -2512.89458 0.00000 DYNA PRESS> 0.00000 -1385.59604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28000 UPDECI: Nonbond update at step 28020 UPDECI: Nonbond update at step 28040 UPDECI: Nonbond update at step 28060 UPDECI: Nonbond update at step 28080 DYNA> 28100 56.20000 -3748.76370 2022.63017 -5771.39386 296.44206 DYNA PROP> 21.36317 -3728.03030 2081.76607 20.73340 2447.40201 DYNA INTERN> 692.17884 951.71727 0.00000 426.09130 294.45847 DYNA EXTERN> -1899.20198 -3704.21204 0.00000 -2532.42574 0.00000 DYNA PRESS> 0.00000 -1631.60134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28100 UPDECI: Nonbond update at step 28120 UPDECI: Nonbond update at step 28140 UPDECI: Nonbond update at step 28160 UPDECI: Nonbond update at step 28180 DYNA> 28200 56.40000 -3749.20198 2020.38316 -5769.58514 296.11273 DYNA PROP> 21.42875 -3728.88619 2079.82748 20.31579 2813.41251 DYNA INTERN> 670.75196 965.34900 0.00000 400.18652 322.49130 DYNA EXTERN> -1875.49737 -3715.07078 0.00000 -2537.79577 0.00000 DYNA PRESS> 0.00000 -1875.60834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 28200 56.40000 -3749.20198 2020.38316 -5769.58514 296.11273 DYNA PROP> 21.42875 -3732.60010 2079.82748 16.60188 2813.41251 DYNA INTERN> 670.75196 965.34900 0.00000 400.18652 322.49130 DYNA EXTERN> -1875.49737 -3715.07078 0.00000 -2537.79577 0.00000 DYNA PRESS> 0.00000 -1875.60834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28200 UPDECI: Nonbond update at step 28220 UPDECI: Nonbond update at step 28240 UPDECI: Nonbond update at step 28260 UPDECI: Nonbond update at step 28280 DYNA> 28300 56.60000 -3749.12241 2064.36464 -5813.48705 302.55877 DYNA PROP> 21.62321 -3729.56099 2124.45075 19.56142 1086.29440 DYNA INTERN> 683.70062 928.92958 0.00000 373.07092 297.41932 DYNA EXTERN> -1850.97906 -3694.04847 0.00000 -2551.57996 0.00000 DYNA PRESS> 0.00000 -724.19627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28300 UPDECI: Nonbond update at step 28320 UPDECI: Nonbond update at step 28340 UPDECI: Nonbond update at step 28360 UPDECI: Nonbond update at step 28380 DYNA> 28400 56.80000 -3750.14149 2041.99950 -5792.14099 299.28088 DYNA PROP> 21.39802 -3729.43357 2100.82935 20.70791 3463.33430 DYNA INTERN> 656.61585 966.86746 0.00000 387.80000 311.68505 DYNA EXTERN> -1888.92714 -3676.57373 0.00000 -2549.60847 0.00000 DYNA PRESS> 0.00000 -2308.88953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 28400 56.80000 -3750.14149 2041.99950 -5792.14099 299.28088 DYNA PROP> 21.39802 -3738.35351 2100.82935 11.78798 3463.33430 DYNA INTERN> 656.61585 966.86746 0.00000 387.80000 311.68505 DYNA EXTERN> -1888.92714 -3676.57373 0.00000 -2549.60847 0.00000 DYNA PRESS> 0.00000 -2308.88953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28400 UPDECI: Nonbond update at step 28420 UPDECI: Nonbond update at step 28440 UPDECI: Nonbond update at step 28460 UPDECI: Nonbond update at step 28480 DYNA> 28500 57.00000 -3747.95880 2053.05481 -5801.01362 300.90117 DYNA PROP> 21.75681 -3728.35329 2113.28786 19.60552 2851.91049 DYNA INTERN> 696.56520 913.96511 0.00000 376.80921 286.34727 DYNA EXTERN> -1857.74381 -3675.28285 0.00000 -2541.67374 0.00000 DYNA PRESS> 0.00000 -1901.27366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28500 UPDECI: Nonbond update at step 28520 UPDECI: Nonbond update at step 28540 UPDECI: Nonbond update at step 28560 UPDECI: Nonbond update at step 28580 DYNA> 28600 57.20000 -3748.41799 2032.16130 -5780.57928 297.83896 DYNA PROP> 21.64782 -3728.02447 2091.75511 20.39352 2244.81721 DYNA INTERN> 700.81616 933.83590 0.00000 364.03886 301.95896 DYNA EXTERN> -1875.71746 -3672.47989 0.00000 -2533.03181 0.00000 DYNA PRESS> 0.00000 -1496.54481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 28600 57.20000 -3748.41799 2032.16130 -5780.57928 297.83896 DYNA PROP> 21.64782 -3724.10127 2091.75511 24.31672 2244.81721 DYNA INTERN> 700.81616 933.83590 0.00000 364.03886 301.95896 DYNA EXTERN> -1875.71746 -3672.47989 0.00000 -2533.03181 0.00000 DYNA PRESS> 0.00000 -1496.54481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28600 UPDECI: Nonbond update at step 28620 UPDECI: Nonbond update at step 28640 UPDECI: Nonbond update at step 28660 UPDECI: Nonbond update at step 28680 DYNA> 28700 57.40000 -3747.82270 2041.31811 -5789.14082 299.18101 DYNA PROP> 21.52316 -3727.62334 2100.72148 20.19936 1850.94755 DYNA INTERN> 676.27842 950.26775 0.00000 401.20078 295.92178 DYNA EXTERN> -1872.03355 -3728.29074 0.00000 -2512.48524 0.00000 DYNA PRESS> 0.00000 -1233.96503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28700 UPDECI: Nonbond update at step 28720 UPDECI: Nonbond update at step 28740 UPDECI: Nonbond update at step 28760 UPDECI: Nonbond update at step 28780 DYNA> 28800 57.60000 -3747.07443 2070.71460 -5817.78902 303.48944 DYNA PROP> 21.68612 -3727.51728 2130.69250 19.55715 1766.89252 DYNA INTERN> 697.32030 945.35553 0.00000 381.66167 287.64830 DYNA EXTERN> -1887.58504 -3734.99647 0.00000 -2507.19330 0.00000 DYNA PRESS> 0.00000 -1177.92834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 28800 57.60000 -3747.07443 2070.71460 -5817.78902 303.48944 DYNA PROP> 21.68612 -3732.01792 2130.69250 15.05651 1766.89252 DYNA INTERN> 697.32030 945.35553 0.00000 381.66167 287.64830 DYNA EXTERN> -1887.58504 -3734.99647 0.00000 -2507.19330 0.00000 DYNA PRESS> 0.00000 -1177.92834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28800 UPDECI: Nonbond update at step 28820 UPDECI: Nonbond update at step 28840 UPDECI: Nonbond update at step 28860 UPDECI: Nonbond update at step 28880 DYNA> 28900 57.80000 -3747.14352 2022.38196 -5769.52548 296.40568 DYNA PROP> 21.67317 -3727.34207 2082.51212 19.80145 1676.95425 DYNA INTERN> 699.67832 964.86464 0.00000 390.67463 311.17515 DYNA EXTERN> -1907.67334 -3713.32935 0.00000 -2514.91551 0.00000 DYNA PRESS> 0.00000 -1117.96950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 28900 UPDECI: Nonbond update at step 28920 UPDECI: Nonbond update at step 28940 UPDECI: Nonbond update at step 28960 UPDECI: Nonbond update at step 28980 DYNA> 29000 58.00000 -3747.96594 2062.63119 -5810.59713 302.30471 DYNA PROP> 21.47774 -3726.98905 2121.08783 20.97689 2151.65619 DYNA INTERN> 695.89648 921.73630 0.00000 388.43895 305.12012 DYNA EXTERN> -1876.34712 -3731.20322 0.00000 -2514.23864 0.00000 DYNA PRESS> 0.00000 -1434.43746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 58.00000 -3747.99570 2041.10370 -5789.09940 299.14959 AVER PROP> 21.57581 -3728.10270 2100.78595 19.89300 2092.73517 AVER INTERN> 683.87053 945.57218 0.00000 387.52427 306.24354 AVER EXTERN> -1882.19883 -3702.29315 0.00000 -2527.81794 0.00000 AVER PRESS> 0.00000 -1395.15678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 58.00000 1.37229 23.92727 24.68586 3.50684 FLUC PROP> 0.23559 0.77495 23.17417 1.24373 713.08780 FLUC INTERN> 18.03840 21.83253 0.00000 13.49883 13.49877 FLUC EXTERN> 19.39809 24.24926 0.00000 15.12363 0.00000 FLUC PRESS> 0.00000 475.39187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65713965E-03 1.65713965E-03 E AT STEP 0 : -3728.9321 -3728.9321 CORR. COEFFICIENT : 0.61729783 0.61729783 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 29000 58.00000 -3747.96594 2062.63119 -5810.59713 302.30471 DYNA PROP> 21.47774 -3733.70435 2121.08783 14.26159 2151.65619 DYNA INTERN> 695.89648 921.73630 0.00000 388.43895 305.12012 DYNA EXTERN> -1876.34712 -3731.20322 0.00000 -2514.23864 0.00000 DYNA PRESS> 0.00000 -1434.43746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29000 UPDECI: Nonbond update at step 29020 UPDECI: Nonbond update at step 29040 UPDECI: Nonbond update at step 29060 UPDECI: Nonbond update at step 29080 DYNA> 29100 58.20000 -3749.40080 2098.72895 -5848.12975 307.59530 DYNA PROP> 21.11108 -3727.64967 2156.45845 21.75112 2386.38104 DYNA INTERN> 655.89066 937.32044 0.00000 402.37054 318.72436 DYNA EXTERN> -1904.77168 -3734.59340 0.00000 -2523.07067 0.00000 DYNA PRESS> 0.00000 -1590.92069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29100 UPDECI: Nonbond update at step 29120 UPDECI: Nonbond update at step 29140 UPDECI: Nonbond update at step 29160 UPDECI: Nonbond update at step 29180 DYNA> 29200 58.40000 -3748.03786 2038.85930 -5786.89716 298.82064 DYNA PROP> 21.63280 -3728.60268 2098.94709 19.43518 2224.17707 DYNA INTERN> 691.31255 939.62633 0.00000 385.01289 300.59627 DYNA EXTERN> -1862.68364 -3711.64579 0.00000 -2529.11577 0.00000 DYNA PRESS> 0.00000 -1482.78471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 29200 58.40000 -3748.03786 2038.85930 -5786.89716 298.82064 DYNA PROP> 21.63280 -3733.10372 2098.94709 14.93414 2224.17707 DYNA INTERN> 691.31255 939.62633 0.00000 385.01289 300.59627 DYNA EXTERN> -1862.68364 -3711.64579 0.00000 -2529.11577 0.00000 DYNA PRESS> 0.00000 -1482.78471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29200 UPDECI: Nonbond update at step 29220 UPDECI: Nonbond update at step 29240 UPDECI: Nonbond update at step 29260 UPDECI: Nonbond update at step 29280 DYNA> 29300 58.60000 -3748.31638 2037.17230 -5785.48868 298.57339 DYNA PROP> 21.63088 -3727.93089 2096.75394 20.38549 1525.33064 DYNA INTERN> 694.12626 974.01818 0.00000 387.24474 289.79009 DYNA EXTERN> -1894.72432 -3697.42285 0.00000 -2538.52077 0.00000 DYNA PRESS> 0.00000 -1016.88709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29300 UPDECI: Nonbond update at step 29320 UPDECI: Nonbond update at step 29340 UPDECI: Nonbond update at step 29360 UPDECI: Nonbond update at step 29380 DYNA> 29400 58.80000 -3745.90353 2019.90519 -5765.80872 296.04268 DYNA PROP> 22.00855 -3727.99034 2082.16375 17.91319 2833.55442 DYNA INTERN> 713.05854 946.47501 0.00000 384.19890 301.79032 DYNA EXTERN> -1879.31361 -3682.47355 0.00000 -2549.54433 0.00000 DYNA PRESS> 0.00000 -1889.03628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 29400 58.80000 -3745.90353 2019.90519 -5765.80872 296.04268 DYNA PROP> 22.00855 -3725.12338 2082.16375 20.78015 2833.55442 DYNA INTERN> 713.05854 946.47501 0.00000 384.19890 301.79032 DYNA EXTERN> -1879.31361 -3682.47355 0.00000 -2549.54433 0.00000 DYNA PRESS> 0.00000 -1889.03628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29400 UPDECI: Nonbond update at step 29420 UPDECI: Nonbond update at step 29440 UPDECI: Nonbond update at step 29460 UPDECI: Nonbond update at step 29480 DYNA> 29500 59.00000 -3748.23238 2031.49369 -5779.72608 297.74112 DYNA PROP> 21.45360 -3726.99481 2090.73838 21.23758 1195.92276 DYNA INTERN> 662.26082 930.88598 0.00000 403.19572 307.89878 DYNA EXTERN> -1866.31513 -3675.81362 0.00000 -2541.83863 0.00000 DYNA PRESS> 0.00000 -797.28184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29500 UPDECI: Nonbond update at step 29520 UPDECI: Nonbond update at step 29540 UPDECI: Nonbond update at step 29560 UPDECI: Nonbond update at step 29580 DYNA> 29600 59.20000 -3745.50894 1999.94296 -5745.45190 293.11696 DYNA PROP> 21.93525 -3727.17418 2061.61023 18.33476 3230.07516 DYNA INTERN> 715.68874 943.03111 0.00000 403.63285 311.49506 DYNA EXTERN> -1900.12515 -3670.22869 0.00000 -2548.94582 0.00000 DYNA PRESS> 0.00000 -2153.38344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 29600 59.20000 -3745.50894 1999.94296 -5745.45190 293.11696 DYNA PROP> 21.93525 -3726.61802 2061.61023 18.89092 3230.07516 DYNA INTERN> 715.68874 943.03111 0.00000 403.63285 311.49506 DYNA EXTERN> -1900.12515 -3670.22869 0.00000 -2548.94582 0.00000 DYNA PRESS> 0.00000 -2153.38344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29600 UPDECI: Nonbond update at step 29620 UPDECI: Nonbond update at step 29640 UPDECI: Nonbond update at step 29660 UPDECI: Nonbond update at step 29680 DYNA> 29700 59.40000 -3747.04758 2056.55202 -5803.59960 301.41373 DYNA PROP> 21.53549 -3726.94873 2116.56050 20.09884 2947.80735 DYNA INTERN> 667.03839 965.21408 0.00000 373.90354 281.35328 DYNA EXTERN> -1858.57198 -3693.41835 0.00000 -2539.11854 0.00000 DYNA PRESS> 0.00000 -1965.20490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29700 UPDECI: Nonbond update at step 29720 UPDECI: Nonbond update at step 29740 UPDECI: Nonbond update at step 29760 UPDECI: Nonbond update at step 29780 DYNA> 29800 59.60000 -3746.36695 2009.70406 -5756.07101 294.54757 DYNA PROP> 21.78581 -3726.91530 2070.29329 19.45165 1308.69221 DYNA INTERN> 713.32583 926.40309 0.00000 386.80594 313.43085 DYNA EXTERN> -1867.61005 -3689.45702 0.00000 -2538.96965 0.00000 DYNA PRESS> 0.00000 -872.46147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 29800 59.60000 -3746.36695 2009.70406 -5756.07101 294.54757 DYNA PROP> 21.78581 -3729.14449 2070.29329 17.22246 1308.69221 DYNA INTERN> 713.32583 926.40309 0.00000 386.80594 313.43085 DYNA EXTERN> -1867.61005 -3689.45702 0.00000 -2538.96965 0.00000 DYNA PRESS> 0.00000 -872.46147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29800 UPDECI: Nonbond update at step 29820 UPDECI: Nonbond update at step 29840 UPDECI: Nonbond update at step 29860 UPDECI: Nonbond update at step 29880 DYNA> 29900 59.80000 -3748.01784 2052.31218 -5800.33002 300.79233 DYNA PROP> 21.23190 -3726.78040 2110.59501 21.23743 1821.22765 DYNA INTERN> 649.29999 951.21977 0.00000 407.89470 308.05995 DYNA EXTERN> -1859.22502 -3730.75067 0.00000 -2526.82874 0.00000 DYNA PRESS> 0.00000 -1214.15177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 29900 UPDECI: Nonbond update at step 29920 UPDECI: Nonbond update at step 29940 UPDECI: Nonbond update at step 29960 UPDECI: Nonbond update at step 29980 DYNA> 30000 60.00000 -3746.09022 2043.94721 -5790.03743 299.56634 DYNA PROP> 21.62539 -3727.46153 2104.76852 18.62869 1319.65231 DYNA INTERN> 660.84478 963.79754 0.00000 383.86069 311.28594 DYNA EXTERN> -1856.60124 -3719.87938 0.00000 -2533.34576 0.00000 DYNA PRESS> 0.00000 -879.76821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 60.00000 -3747.31479 2044.10798 -5791.42277 299.58990 AVER PROP> 21.59650 -3727.35327 2103.99504 19.96152 2103.26770 AVER INTERN> 681.16937 944.47661 0.00000 387.73410 305.96124 AVER EXTERN> -1876.04405 -3699.07449 0.00000 -2535.64555 0.00000 AVER PRESS> 0.00000 -1402.17847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 60.00000 1.14968 24.47226 25.16453 3.58672 FLUC PROP> 0.21682 0.56990 23.78393 1.10362 728.18569 FLUC INTERN> 18.51595 19.84995 0.00000 13.02815 12.14885 FLUC EXTERN> 18.57922 26.96535 0.00000 10.85883 0.00000 FLUC PRESS> 0.00000 485.45713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.24779465E-03 1.24779465E-03 E AT STEP 0 : -3727.9778 -3727.9778 CORR. COEFFICIENT : 0.63205677 0.63205677 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 30000 60.00000 -3746.09022 2043.94721 -5790.03743 299.56634 DYNA PROP> 21.62539 -3729.29722 2104.76852 16.79300 1319.65231 DYNA INTERN> 660.84478 963.79754 0.00000 383.86069 311.28594 DYNA EXTERN> -1856.60124 -3719.87938 0.00000 -2533.34576 0.00000 DYNA PRESS> 0.00000 -879.76821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30000 UPDECI: Nonbond update at step 30020 UPDECI: Nonbond update at step 30040 UPDECI: Nonbond update at step 30060 UPDECI: Nonbond update at step 30080 DYNA> 30100 60.20000 -3746.84272 2010.16530 -5757.00802 294.61517 DYNA PROP> 21.83263 -3728.09413 2071.41689 18.74859 2803.15218 DYNA INTERN> 702.96021 942.31241 0.00000 381.17542 310.92117 DYNA EXTERN> -1825.46151 -3720.88349 0.00000 -2548.03224 0.00000 DYNA PRESS> 0.00000 -1868.76812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30100 UPDECI: Nonbond update at step 30120 UPDECI: Nonbond update at step 30140 UPDECI: Nonbond update at step 30160 UPDECI: Nonbond update at step 30180 DYNA> 30200 60.40000 -3748.22262 2030.01898 -5778.24161 297.52498 DYNA PROP> 21.58763 -3728.73207 2090.67929 19.49056 2705.52563 DYNA INTERN> 681.22937 955.62399 0.00000 397.51707 300.61236 DYNA EXTERN> -1829.98847 -3725.63713 0.00000 -2557.59881 0.00000 DYNA PRESS> 0.00000 -1803.68375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 30200 60.40000 -3748.22262 2030.01898 -5778.24161 297.52498 DYNA PROP> 21.58763 -3732.90398 2090.67929 15.31864 2705.52563 DYNA INTERN> 681.22937 955.62399 0.00000 397.51707 300.61236 DYNA EXTERN> -1829.98847 -3725.63713 0.00000 -2557.59881 0.00000 DYNA PRESS> 0.00000 -1803.68375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30200 UPDECI: Nonbond update at step 30220 UPDECI: Nonbond update at step 30240 UPDECI: Nonbond update at step 30260 UPDECI: Nonbond update at step 30280 DYNA> 30300 60.60000 -3746.33852 2023.79645 -5770.13497 296.61299 DYNA PROP> 21.74126 -3728.17299 2085.58059 18.16553 2509.20646 DYNA INTERN> 680.37303 979.02092 0.00000 389.89743 294.16417 DYNA EXTERN> -1854.68076 -3695.75026 0.00000 -2563.15950 0.00000 DYNA PRESS> 0.00000 -1672.80431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30300 UPDECI: Nonbond update at step 30320 UPDECI: Nonbond update at step 30340 UPDECI: Nonbond update at step 30360 UPDECI: Nonbond update at step 30380 DYNA> 30400 60.80000 -3747.62982 2059.27267 -5806.90249 301.81248 DYNA PROP> 21.46649 -3727.44061 2119.48816 20.18921 2107.52274 DYNA INTERN> 653.46641 939.25338 0.00000 389.76589 319.74509 DYNA EXTERN> -1860.87855 -3681.64645 0.00000 -2566.60825 0.00000 DYNA PRESS> 0.00000 -1405.01516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 30400 60.80000 -3747.62982 2059.27267 -5806.90249 301.81248 DYNA PROP> 21.46649 -3725.03132 2119.48816 22.59850 2107.52274 DYNA INTERN> 653.46641 939.25338 0.00000 389.76589 319.74509 DYNA EXTERN> -1860.87855 -3681.64645 0.00000 -2566.60825 0.00000 DYNA PRESS> 0.00000 -1405.01516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30400 UPDECI: Nonbond update at step 30420 UPDECI: Nonbond update at step 30440 UPDECI: Nonbond update at step 30460 UPDECI: Nonbond update at step 30480 DYNA> 30500 61.00000 -3748.80613 2030.97639 -5779.78252 297.66530 DYNA PROP> 21.20370 -3727.76368 2089.58235 21.04245 3495.48929 DYNA INTERN> 659.25087 952.27878 0.00000 396.05516 302.56151 DYNA EXTERN> -1857.98354 -3657.14966 0.00000 -2574.79565 0.00000 DYNA PRESS> 0.00000 -2330.32620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30500 UPDECI: Nonbond update at step 30520 UPDECI: Nonbond update at step 30540 UPDECI: Nonbond update at step 30560 UPDECI: Nonbond update at step 30580 DYNA> 30600 61.20000 -3746.79412 2030.43903 -5777.23315 297.58654 DYNA PROP> 21.50307 -3727.68878 2090.88168 19.10534 14.56821 DYNA INTERN> 671.78619 978.41062 0.00000 341.22597 317.25626 DYNA EXTERN> -1838.08662 -3693.77469 0.00000 -2554.05087 0.00000 DYNA PRESS> 0.00000 -9.71214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 30600 61.20000 -3746.79412 2030.43903 -5777.23315 297.58654 DYNA PROP> 21.50307 -3721.79513 2090.88168 24.99900 14.56821 DYNA INTERN> 671.78619 978.41062 0.00000 341.22597 317.25626 DYNA EXTERN> -1838.08662 -3693.77469 0.00000 -2554.05087 0.00000 DYNA PRESS> 0.00000 -9.71214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30600 UPDECI: Nonbond update at step 30620 UPDECI: Nonbond update at step 30640 UPDECI: Nonbond update at step 30660 UPDECI: Nonbond update at step 30680 DYNA> 30700 61.40000 -3746.60677 2056.15944 -5802.76621 301.35620 DYNA PROP> 21.69134 -3727.18359 2116.22983 19.42318 2807.33147 DYNA INTERN> 681.71093 969.90664 0.00000 374.76209 289.92045 DYNA EXTERN> -1857.66788 -3721.21282 0.00000 -2540.18562 0.00000 DYNA PRESS> 0.00000 -1871.55432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30700 UPDECI: Nonbond update at step 30720 UPDECI: Nonbond update at step 30740 UPDECI: Nonbond update at step 30760 UPDECI: Nonbond update at step 30780 DYNA> 30800 61.60000 -3745.84985 2040.88802 -5786.73787 299.11798 DYNA PROP> 21.74393 -3727.08135 2101.26120 18.76850 2152.35911 DYNA INTERN> 682.95446 956.34028 0.00000 401.64538 295.79464 DYNA EXTERN> -1848.30623 -3725.02615 0.00000 -2550.14025 0.00000 DYNA PRESS> 0.00000 -1434.90607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 30800 61.60000 -3745.84985 2040.88802 -5786.73787 299.11798 DYNA PROP> 21.74393 -3731.54623 2101.26120 14.30362 2152.35911 DYNA INTERN> 682.95446 956.34028 0.00000 401.64538 295.79464 DYNA EXTERN> -1848.30623 -3725.02615 0.00000 -2550.14025 0.00000 DYNA PRESS> 0.00000 -1434.90607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30800 UPDECI: Nonbond update at step 30820 UPDECI: Nonbond update at step 30840 UPDECI: Nonbond update at step 30860 UPDECI: Nonbond update at step 30880 DYNA> 30900 61.80000 -3744.95037 2011.00090 -5755.95127 294.73764 DYNA PROP> 21.83269 -3726.71067 2071.78839 18.23970 3056.77131 DYNA INTERN> 728.08860 956.24308 0.00000 416.12847 288.28213 DYNA EXTERN> -1902.38350 -3685.49625 0.00000 -2556.81380 0.00000 DYNA PRESS> 0.00000 -2037.84754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30900 UPDECI: Nonbond update at step 30920 UPDECI: Nonbond update at step 30940 UPDECI: Nonbond update at step 30960 UPDECI: Nonbond update at step 30980 DYNA> 31000 62.00000 -3747.03777 2031.62085 -5778.65862 297.75976 DYNA PROP> 21.56232 -3726.98610 2090.89987 20.05167 1318.66208 DYNA INTERN> 691.69486 917.71445 0.00000 390.27799 296.85623 DYNA EXTERN> -1825.53825 -3712.50169 0.00000 -2537.16222 0.00000 DYNA PRESS> 0.00000 -879.10805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 62.00000 -3747.47009 2042.81565 -5790.28574 299.40049 AVER PROP> 21.55246 -3727.54104 2102.59464 19.92904 2138.99668 AVER INTERN> 677.08631 949.36897 0.00000 384.28176 307.89737 AVER EXTERN> -1849.30764 -3704.17432 0.00000 -2555.43820 0.00000 AVER PRESS> 0.00000 -1425.99779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 62.00000 1.24949 24.09838 24.78752 3.53192 FLUC PROP> 0.21432 0.62278 23.51206 1.14672 741.86474 FLUC INTERN> 16.91695 20.54597 0.00000 15.62435 11.99077 FLUC EXTERN> 21.49701 19.97174 0.00000 9.95867 0.00000 FLUC PRESS> 0.00000 494.57649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73096067E-03 1.73096067E-03 E AT STEP 0 : -3728.4074 -3728.4074 CORR. COEFFICIENT : 0.80235068 0.80235068 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 31000 62.00000 -3747.03777 2031.62085 -5778.65862 297.75976 DYNA PROP> 21.56232 -3725.09692 2090.89987 21.94085 1318.66208 DYNA INTERN> 691.69486 917.71445 0.00000 390.27799 296.85623 DYNA EXTERN> -1825.53825 -3712.50169 0.00000 -2537.16222 0.00000 DYNA PRESS> 0.00000 -879.10805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31000 UPDECI: Nonbond update at step 31020 UPDECI: Nonbond update at step 31040 UPDECI: Nonbond update at step 31060 UPDECI: Nonbond update at step 31080 DYNA> 31100 62.20000 -3748.08561 2039.82478 -5787.91040 298.96214 DYNA PROP> 21.42961 -3726.31518 2098.15558 21.77043 1274.59257 DYNA INTERN> 670.23479 950.67891 0.00000 395.40203 315.41514 DYNA EXTERN> -1830.17419 -3746.87251 0.00000 -2542.59457 0.00000 DYNA PRESS> 0.00000 -849.72838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31100 UPDECI: Nonbond update at step 31120 UPDECI: Nonbond update at step 31140 UPDECI: Nonbond update at step 31160 UPDECI: Nonbond update at step 31180 DYNA> 31200 62.40000 -3746.15678 2053.11904 -5799.27583 300.91059 DYNA PROP> 21.79007 -3726.52095 2113.50501 19.63583 1696.66398 DYNA INTERN> 666.02650 939.02213 0.00000 376.08142 292.78955 DYNA EXTERN> -1831.00308 -3693.68033 0.00000 -2548.51202 0.00000 DYNA PRESS> 0.00000 -1131.10932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 31200 62.40000 -3746.15678 2053.11904 -5799.27583 300.91059 DYNA PROP> 21.79007 -3728.11561 2113.50501 18.04118 1696.66398 DYNA INTERN> 666.02650 939.02213 0.00000 376.08142 292.78955 DYNA EXTERN> -1831.00308 -3693.68033 0.00000 -2548.51202 0.00000 DYNA PRESS> 0.00000 -1131.10932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31200 UPDECI: Nonbond update at step 31220 UPDECI: Nonbond update at step 31240 UPDECI: Nonbond update at step 31260 UPDECI: Nonbond update at step 31280 DYNA> 31300 62.60000 -3746.87167 2048.63952 -5795.51119 300.25406 DYNA PROP> 21.41583 -3726.00568 2108.32871 20.86599 2134.82751 DYNA INTERN> 660.29293 916.08047 0.00000 385.54060 329.54214 DYNA EXTERN> -1823.24663 -3719.35284 0.00000 -2544.36786 0.00000 DYNA PRESS> 0.00000 -1423.21834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31300 UPDECI: Nonbond update at step 31320 UPDECI: Nonbond update at step 31340 UPDECI: Nonbond update at step 31360 UPDECI: Nonbond update at step 31380 DYNA> 31400 62.80000 -3745.74447 2069.79570 -5815.54016 303.35476 DYNA PROP> 21.69150 -3725.88962 2130.18917 19.85485 1251.76471 DYNA INTERN> 684.89115 895.63662 0.00000 414.75713 293.46436 DYNA EXTERN> -1826.30901 -3727.86539 0.00000 -2550.11502 0.00000 DYNA PRESS> 0.00000 -834.50981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 31400 62.80000 -3745.74447 2069.79570 -5815.54016 303.35476 DYNA PROP> 21.69150 -3717.28082 2130.18917 28.46364 1251.76471 DYNA INTERN> 684.89115 895.63662 0.00000 414.75713 293.46436 DYNA EXTERN> -1826.30901 -3727.86539 0.00000 -2550.11502 0.00000 DYNA PRESS> 0.00000 -834.50981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31400 UPDECI: Nonbond update at step 31420 UPDECI: Nonbond update at step 31440 UPDECI: Nonbond update at step 31460 UPDECI: Nonbond update at step 31480 DYNA> 31500 63.00000 -3746.86909 2033.76858 -5780.63767 298.07453 DYNA PROP> 21.50625 -3725.88507 2092.87107 20.98402 1396.34481 DYNA INTERN> 664.46848 927.65355 0.00000 391.68695 311.95681 DYNA EXTERN> -1844.94475 -3687.86972 0.00000 -2543.58899 0.00000 DYNA PRESS> 0.00000 -930.89654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31500 UPDECI: Nonbond update at step 31520 UPDECI: Nonbond update at step 31540 UPDECI: Nonbond update at step 31560 UPDECI: Nonbond update at step 31580 DYNA> 31600 63.20000 -3745.87167 1990.68404 -5736.55570 291.75995 DYNA PROP> 21.45659 -3725.10836 2050.33348 20.76330 2766.18943 DYNA INTERN> 676.49240 946.93541 0.00000 397.16758 319.02680 DYNA EXTERN> -1853.89921 -3682.99250 0.00000 -2539.28618 0.00000 DYNA PRESS> 0.00000 -1844.12629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 31600 63.20000 -3745.87167 1990.68404 -5736.55570 291.75995 DYNA PROP> 21.45659 -3730.63212 2050.33348 15.23954 2766.18943 DYNA INTERN> 676.49240 946.93541 0.00000 397.16758 319.02680 DYNA EXTERN> -1853.89921 -3682.99250 0.00000 -2539.28618 0.00000 DYNA PRESS> 0.00000 -1844.12629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31600 UPDECI: Nonbond update at step 31620 UPDECI: Nonbond update at step 31640 UPDECI: Nonbond update at step 31660 UPDECI: Nonbond update at step 31680 DYNA> 31700 63.40000 -3743.59746 2059.32692 -5802.92438 301.82043 DYNA PROP> 21.98986 -3725.25098 2120.97983 18.34648 1715.43769 DYNA INTERN> 694.92071 949.46185 0.00000 391.23267 300.24440 DYNA EXTERN> -1870.27764 -3741.43563 0.00000 -2527.07074 0.00000 DYNA PRESS> 0.00000 -1143.62512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31700 UPDECI: Nonbond update at step 31720 UPDECI: Nonbond update at step 31740 UPDECI: Nonbond update at step 31760 UPDECI: Nonbond update at step 31780 DYNA> 31800 63.60000 -3745.51111 2096.84292 -5842.35403 307.31887 DYNA PROP> 21.48095 -3724.74898 2156.04721 20.76212 2736.04553 DYNA INTERN> 692.51318 928.49310 0.00000 389.38119 297.34960 DYNA EXTERN> -1908.95709 -3703.24943 0.00000 -2537.88457 0.00000 DYNA PRESS> 0.00000 -1824.03035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 31800 63.60000 -3745.51111 2096.84292 -5842.35403 307.31887 DYNA PROP> 21.48095 -3724.05740 2156.04721 21.45370 2736.04553 DYNA INTERN> 692.51318 928.49310 0.00000 389.38119 297.34960 DYNA EXTERN> -1908.95709 -3703.24943 0.00000 -2537.88457 0.00000 DYNA PRESS> 0.00000 -1824.03035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31800 UPDECI: Nonbond update at step 31820 UPDECI: Nonbond update at step 31840 UPDECI: Nonbond update at step 31860 UPDECI: Nonbond update at step 31880 DYNA> 31900 63.80000 -3743.67494 2051.35523 -5795.03017 300.65208 DYNA PROP> 21.76440 -3724.35633 2111.85988 19.31862 2168.25997 DYNA INTERN> 694.88554 962.04304 0.00000 392.65163 303.03316 DYNA EXTERN> -1905.04336 -3702.29939 0.00000 -2540.30077 0.00000 DYNA PRESS> 0.00000 -1445.50665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 31900 UPDECI: Nonbond update at step 31920 UPDECI: Nonbond update at step 31940 UPDECI: Nonbond update at step 31960 UPDECI: Nonbond update at step 31980 DYNA> 32000 64.00000 -3745.76529 2046.64948 -5792.41477 299.96239 DYNA PROP> 21.32104 -3724.31803 2104.99099 21.44727 1109.41742 DYNA INTERN> 669.36210 968.21537 0.00000 390.01381 294.96210 DYNA EXTERN> -1857.39277 -3724.87332 0.00000 -2532.70206 0.00000 DYNA PRESS> 0.00000 -739.61161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 64.00000 -3745.48265 2043.25865 -5788.74130 299.46542 AVER PROP> 21.59142 -3725.48090 2103.26826 20.00175 2124.58878 AVER INTERN> 685.14172 941.01846 0.00000 392.09490 305.83373 AVER EXTERN> -1861.00236 -3709.82144 0.00000 -2542.00631 0.00000 AVER PRESS> 0.00000 -1416.39252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 64.00000 1.45790 26.38714 26.93653 3.86737 FLUC PROP> 0.24150 0.86183 25.67301 1.30282 727.84771 FLUC INTERN> 19.18472 22.96886 0.00000 12.86103 13.18468 FLUC EXTERN> 25.71127 23.37338 0.00000 8.79792 0.00000 FLUC PRESS> 0.00000 485.23181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.84661258E-03 2.84661258E-03 E AT STEP 0 : -3726.9056 -3726.9056 CORR. COEFFICIENT : 0.95349267 0.95349267 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 32000 64.00000 -3745.76529 2046.64948 -5792.41477 299.96239 DYNA PROP> 21.32104 -3728.17181 2104.99099 17.59348 1109.41742 DYNA INTERN> 669.36210 968.21537 0.00000 390.01381 294.96210 DYNA EXTERN> -1857.39277 -3724.87332 0.00000 -2532.70206 0.00000 DYNA PRESS> 0.00000 -739.61161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32000 UPDECI: Nonbond update at step 32020 UPDECI: Nonbond update at step 32040 UPDECI: Nonbond update at step 32060 UPDECI: Nonbond update at step 32080 DYNA> 32100 64.20000 -3743.04944 2043.81132 -5786.86077 299.54642 DYNA PROP> 21.71091 -3724.26083 2104.83809 18.78862 1376.19688 DYNA INTERN> 670.04237 954.05024 0.00000 384.79789 305.12016 DYNA EXTERN> -1866.20442 -3717.54954 0.00000 -2517.11746 0.00000 DYNA PRESS> 0.00000 -917.46459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32100 UPDECI: Nonbond update at step 32120 UPDECI: Nonbond update at step 32140 UPDECI: Nonbond update at step 32160 UPDECI: Nonbond update at step 32180 DYNA> 32200 64.40000 -3742.59250 2041.91038 -5784.50289 299.26782 DYNA PROP> 21.77929 -3723.89265 2103.08086 18.69986 2333.60984 DYNA INTERN> 699.99002 954.17314 0.00000 398.16374 304.60212 DYNA EXTERN> -1896.70847 -3722.86152 0.00000 -2521.86192 0.00000 DYNA PRESS> 0.00000 -1555.73989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 32200 64.40000 -3742.59250 2041.91038 -5784.50289 299.26782 DYNA PROP> 21.77929 -3714.54586 2103.08086 28.04664 2333.60984 DYNA INTERN> 699.99002 954.17314 0.00000 398.16374 304.60212 DYNA EXTERN> -1896.70847 -3722.86152 0.00000 -2521.86192 0.00000 DYNA PRESS> 0.00000 -1555.73989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32200 UPDECI: Nonbond update at step 32220 UPDECI: Nonbond update at step 32240 UPDECI: Nonbond update at step 32260 UPDECI: Nonbond update at step 32280 DYNA> 32300 64.60000 -3744.89769 2037.19951 -5782.09720 298.57738 DYNA PROP> 21.18272 -3723.55321 2095.84994 21.34448 3036.96478 DYNA INTERN> 683.88942 945.15742 0.00000 376.11591 305.12653 DYNA EXTERN> -1863.75752 -3701.75158 0.00000 -2526.87737 0.00000 DYNA PRESS> 0.00000 -2024.64319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32300 UPDECI: Nonbond update at step 32320 UPDECI: Nonbond update at step 32340 UPDECI: Nonbond update at step 32360 UPDECI: Nonbond update at step 32380 DYNA> 32400 64.80000 -3743.10282 2016.93586 -5760.03869 295.60748 DYNA PROP> 21.81261 -3724.41313 2078.31546 18.68969 1208.55517 DYNA INTERN> 719.20939 921.79430 0.00000 405.60448 316.58478 DYNA EXTERN> -1894.41522 -3697.42216 0.00000 -2531.39425 0.00000 DYNA PRESS> 0.00000 -805.70344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 32400 64.80000 -3743.10282 2016.93586 -5760.03869 295.60748 DYNA PROP> 21.81261 -3721.57804 2078.31546 21.52479 1208.55517 DYNA INTERN> 719.20939 921.79430 0.00000 405.60448 316.58478 DYNA EXTERN> -1894.41522 -3697.42216 0.00000 -2531.39425 0.00000 DYNA PRESS> 0.00000 -805.70344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32400 UPDECI: Nonbond update at step 32420 UPDECI: Nonbond update at step 32440 UPDECI: Nonbond update at step 32460 UPDECI: Nonbond update at step 32480 DYNA> 32500 65.00000 -3742.75752 2035.68641 -5778.44392 298.35561 DYNA PROP> 21.83505 -3723.37236 2096.10385 19.38516 2832.48853 DYNA INTERN> 693.78208 949.28447 0.00000 382.66774 301.19504 DYNA EXTERN> -1891.02828 -3693.70846 0.00000 -2520.63652 0.00000 DYNA PRESS> 0.00000 -1888.32568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32500 UPDECI: Nonbond update at step 32520 UPDECI: Nonbond update at step 32540 UPDECI: Nonbond update at step 32560 UPDECI: Nonbond update at step 32580 DYNA> 32600 65.20000 -3740.99325 2049.53791 -5790.53115 300.38573 DYNA PROP> 21.89473 -3723.22692 2111.29886 17.76632 1182.98686 DYNA INTERN> 680.62933 942.40060 0.00000 393.26427 328.60743 DYNA EXTERN> -1892.67192 -3727.54973 0.00000 -2515.21114 0.00000 DYNA PRESS> 0.00000 -788.65791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 32600 65.20000 -3740.99325 2049.53791 -5790.53115 300.38573 DYNA PROP> 21.89473 -3717.63201 2111.29886 23.36123 1182.98686 DYNA INTERN> 680.62933 942.40060 0.00000 393.26427 328.60743 DYNA EXTERN> -1892.67192 -3727.54973 0.00000 -2515.21114 0.00000 DYNA PRESS> 0.00000 -788.65791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32600 UPDECI: Nonbond update at step 32620 UPDECI: Nonbond update at step 32640 UPDECI: Nonbond update at step 32660 UPDECI: Nonbond update at step 32680 DYNA> 32700 65.40000 -3741.60077 2024.80279 -5766.40356 296.76048 DYNA PROP> 21.88205 -3723.71430 2086.35351 17.88647 1981.65062 DYNA INTERN> 706.85853 954.24030 0.00000 386.78730 322.39500 DYNA EXTERN> -1891.72454 -3721.84936 0.00000 -2523.11079 0.00000 DYNA PRESS> 0.00000 -1321.10041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32700 UPDECI: Nonbond update at step 32720 UPDECI: Nonbond update at step 32740 UPDECI: Nonbond update at step 32760 UPDECI: Nonbond update at step 32780 DYNA> 32800 65.60000 -3742.68590 2020.10301 -5762.78891 296.07167 DYNA PROP> 21.56064 -3722.96162 2079.87159 19.72428 1229.65286 DYNA INTERN> 662.05092 975.76189 0.00000 372.30327 330.28128 DYNA EXTERN> -1887.02053 -3686.23225 0.00000 -2529.93348 0.00000 DYNA PRESS> 0.00000 -819.76858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 32800 65.60000 -3742.68590 2020.10301 -5762.78891 296.07167 DYNA PROP> 21.56064 -3722.16964 2079.87159 20.51626 1229.65286 DYNA INTERN> 662.05092 975.76189 0.00000 372.30327 330.28128 DYNA EXTERN> -1887.02053 -3686.23225 0.00000 -2529.93348 0.00000 DYNA PRESS> 0.00000 -819.76858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32800 UPDECI: Nonbond update at step 32820 UPDECI: Nonbond update at step 32840 UPDECI: Nonbond update at step 32860 UPDECI: Nonbond update at step 32880 DYNA> 32900 65.80000 -3744.34924 2062.47419 -5806.82343 302.28170 DYNA PROP> 20.93258 -3722.33731 2119.63087 22.01193 2244.50946 DYNA INTERN> 669.66796 933.17257 0.00000 404.42661 305.45455 DYNA EXTERN> -1873.90960 -3717.31848 0.00000 -2528.31704 0.00000 DYNA PRESS> 0.00000 -1496.33964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 32900 UPDECI: Nonbond update at step 32920 UPDECI: Nonbond update at step 32940 UPDECI: Nonbond update at step 32960 UPDECI: Nonbond update at step 32980 DYNA> 33000 66.00000 -3741.71780 2060.71677 -5802.43457 302.02413 DYNA PROP> 21.58313 -3722.11041 2120.78593 19.60739 2552.59026 DYNA INTERN> 674.07302 935.27508 0.00000 371.63249 317.78081 DYNA EXTERN> -1902.15002 -3675.36320 0.00000 -2523.68275 0.00000 DYNA PRESS> 0.00000 -1701.72684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 66.00000 -3743.34648 2047.71672 -5791.06320 300.11881 AVER PROP> 21.53746 -3723.42885 2107.46671 19.91763 2096.60619 AVER INTERN> 685.23954 949.56205 0.00000 391.13713 305.61383 AVER EXTERN> -1888.46471 -3709.72062 0.00000 -2524.43043 0.00000 AVER PRESS> 0.00000 -1397.73746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 66.00000 1.31655 24.98265 25.63350 3.66152 FLUC PROP> 0.23007 0.67031 24.28689 1.19550 715.37763 FLUC INTERN> 18.74930 21.91636 0.00000 13.84353 12.03382 FLUC EXTERN> 20.56441 19.75867 0.00000 6.01610 0.00000 FLUC PRESS> 0.00000 476.91842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98697493E-03 1.98697493E-03 E AT STEP 0 : -3724.4233 -3724.4233 CORR. COEFFICIENT : 0.85571257 0.85571257 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 33000 66.00000 -3741.71780 2060.71677 -5802.43457 302.02413 DYNA PROP> 21.58313 -3714.86800 2120.78593 26.84980 2552.59026 DYNA INTERN> 674.07302 935.27508 0.00000 371.63249 317.78081 DYNA EXTERN> -1902.15002 -3675.36320 0.00000 -2523.68275 0.00000 DYNA PRESS> 0.00000 -1701.72684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33000 UPDECI: Nonbond update at step 33020 UPDECI: Nonbond update at step 33040 UPDECI: Nonbond update at step 33060 UPDECI: Nonbond update at step 33080 DYNA> 33100 66.20000 -3742.03088 2027.87694 -5769.90783 297.21104 DYNA PROP> 21.38995 -3721.58084 2086.31719 20.45004 1822.26095 DYNA INTERN> 676.74783 971.60630 0.00000 387.25183 305.14053 DYNA EXTERN> -1923.58037 -3671.72837 0.00000 -2515.34557 0.00000 DYNA PRESS> 0.00000 -1214.84063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33100 UPDECI: Nonbond update at step 33120 UPDECI: Nonbond update at step 33140 UPDECI: Nonbond update at step 33160 UPDECI: Nonbond update at step 33180 DYNA> 33200 66.40000 -3739.86119 2011.86402 -5751.72522 294.86414 DYNA PROP> 21.92976 -3722.43387 2073.49762 17.42732 2450.26487 DYNA INTERN> 697.83696 959.94407 0.00000 410.37070 310.47978 DYNA EXTERN> -1888.68195 -3715.50255 0.00000 -2526.17222 0.00000 DYNA PRESS> 0.00000 -1633.50991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 33200 66.40000 -3739.86119 2011.86402 -5751.72522 294.86414 DYNA PROP> 21.92976 -3721.25878 2073.49762 18.60242 2450.26487 DYNA INTERN> 697.83696 959.94407 0.00000 410.37070 310.47978 DYNA EXTERN> -1888.68195 -3715.50255 0.00000 -2526.17222 0.00000 DYNA PRESS> 0.00000 -1633.50991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33200 UPDECI: Nonbond update at step 33220 UPDECI: Nonbond update at step 33240 UPDECI: Nonbond update at step 33260 UPDECI: Nonbond update at step 33280 DYNA> 33300 66.60000 -3742.47901 2065.12242 -5807.60143 302.66983 DYNA PROP> 21.24322 -3722.56752 2124.06329 19.91149 473.87642 DYNA INTERN> 635.07730 959.15504 0.00000 380.88853 308.46511 DYNA EXTERN> -1890.18860 -3676.06092 0.00000 -2524.93789 0.00000 DYNA PRESS> 0.00000 -315.91761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33300 UPDECI: Nonbond update at step 33320 UPDECI: Nonbond update at step 33340 UPDECI: Nonbond update at step 33360 UPDECI: Nonbond update at step 33380 DYNA> 33400 66.80000 -3743.28355 2025.24810 -5768.53165 296.82575 DYNA PROP> 21.13673 -3722.19287 2083.23412 21.09067 2348.74846 DYNA INTERN> 662.18438 977.22867 0.00000 393.05659 310.57975 DYNA EXTERN> -1880.71351 -3709.57861 0.00000 -2521.28892 0.00000 DYNA PRESS> 0.00000 -1565.83230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 33400 66.80000 -3743.28355 2025.24810 -5768.53165 296.82575 DYNA PROP> 21.13673 -3725.48436 2083.23412 17.79919 2348.74846 DYNA INTERN> 662.18438 977.22867 0.00000 393.05659 310.57975 DYNA EXTERN> -1880.71351 -3709.57861 0.00000 -2521.28892 0.00000 DYNA PRESS> 0.00000 -1565.83230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33400 UPDECI: Nonbond update at step 33420 UPDECI: Nonbond update at step 33440 UPDECI: Nonbond update at step 33460 UPDECI: Nonbond update at step 33480 DYNA> 33500 67.00000 -3743.98720 2094.41546 -5838.40266 306.96310 DYNA PROP> 21.05950 -3721.23545 2151.45376 22.75176 761.14135 DYNA INTERN> 637.94342 955.78998 0.00000 386.94893 300.70908 DYNA EXTERN> -1878.88991 -3732.50553 0.00000 -2508.39864 0.00000 DYNA PRESS> 0.00000 -507.42757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33500 UPDECI: Nonbond update at step 33520 UPDECI: Nonbond update at step 33540 UPDECI: Nonbond update at step 33560 UPDECI: Nonbond update at step 33580 DYNA> 33600 67.20000 -3743.10899 2063.46408 -5806.57307 302.42678 DYNA PROP> 21.33539 -3721.16208 2121.66411 21.94691 1550.26014 DYNA INTERN> 667.85493 932.95138 0.00000 387.77421 314.38882 DYNA EXTERN> -1887.32523 -3710.99076 0.00000 -2511.22642 0.00000 DYNA PRESS> 0.00000 -1033.50676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 33600 67.20000 -3743.10899 2063.46408 -5806.57307 302.42678 DYNA PROP> 21.33539 -3721.22406 2121.66411 21.88493 1550.26014 DYNA INTERN> 667.85493 932.95138 0.00000 387.77421 314.38882 DYNA EXTERN> -1887.32523 -3710.99076 0.00000 -2511.22642 0.00000 DYNA PRESS> 0.00000 -1033.50676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33600 UPDECI: Nonbond update at step 33620 UPDECI: Nonbond update at step 33640 UPDECI: Nonbond update at step 33660 UPDECI: Nonbond update at step 33680 DYNA> 33700 67.40000 -3743.57298 2061.55528 -5805.12826 302.14702 DYNA PROP> 21.20099 -3722.63515 2120.11242 20.93784 2724.40849 DYNA INTERN> 660.15931 938.72411 0.00000 412.97100 302.87005 DYNA EXTERN> -1909.83538 -3685.00610 0.00000 -2525.01125 0.00000 DYNA PRESS> 0.00000 -1816.27233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33700 UPDECI: Nonbond update at step 33720 UPDECI: Nonbond update at step 33740 UPDECI: Nonbond update at step 33760 UPDECI: Nonbond update at step 33780 DYNA> 33800 67.60000 -3741.17631 2048.52608 -5789.70239 300.23743 DYNA PROP> 21.85710 -3723.02655 2110.17193 18.14976 3122.79546 DYNA INTERN> 695.99696 935.33472 0.00000 390.60814 294.44506 DYNA EXTERN> -1860.11079 -3709.28242 0.00000 -2536.69407 0.00000 DYNA PRESS> 0.00000 -2081.86364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 33800 67.60000 -3741.17631 2048.52608 -5789.70239 300.23743 DYNA PROP> 21.85710 -3718.17245 2110.17193 23.00386 3122.79546 DYNA INTERN> 695.99696 935.33472 0.00000 390.60814 294.44506 DYNA EXTERN> -1860.11079 -3709.28242 0.00000 -2536.69407 0.00000 DYNA PRESS> 0.00000 -2081.86364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33800 UPDECI: Nonbond update at step 33820 UPDECI: Nonbond update at step 33840 UPDECI: Nonbond update at step 33860 UPDECI: Nonbond update at step 33880 DYNA> 33900 67.80000 -3742.25878 2029.14262 -5771.40140 297.39654 DYNA PROP> 21.43822 -3723.01257 2089.12926 19.24620 2211.79334 DYNA INTERN> 686.46570 926.34727 0.00000 398.61363 327.51489 DYNA EXTERN> -1872.44999 -3696.36366 0.00000 -2541.52923 0.00000 DYNA PRESS> 0.00000 -1474.52889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 33900 UPDECI: Nonbond update at step 33920 UPDECI: Nonbond update at step 33940 UPDECI: Nonbond update at step 33960 UPDECI: Nonbond update at step 33980 DYNA> 34000 68.00000 -3742.26016 2005.82478 -5748.08494 293.97901 DYNA PROP> 21.62531 -3723.76602 2066.97240 18.49414 1166.07130 DYNA INTERN> 666.95265 977.65556 0.00000 410.73736 310.14468 DYNA EXTERN> -1849.83533 -3720.00737 0.00000 -2543.73249 0.00000 DYNA PRESS> 0.00000 -777.38087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 68.00000 -3742.15415 2047.92348 -5790.07763 300.14911 AVER PROP> 21.42123 -3722.30013 2107.50012 19.85401 2074.13896 AVER INTERN> 674.34911 953.39323 0.00000 394.94470 304.22394 AVER EXTERN> -1890.92858 -3701.17895 0.00000 -2524.88108 0.00000 AVER PRESS> 0.00000 -1382.75931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 68.00000 1.30159 27.34036 28.14252 4.00708 FLUC PROP> 0.22921 0.62659 26.70837 1.23939 766.53800 FLUC INTERN> 17.38757 21.15540 0.00000 11.64029 11.81184 FLUC EXTERN> 18.61337 21.19194 0.00000 11.28006 0.00000 FLUC PRESS> 0.00000 511.02533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.06192749E-03 -1.06192749E-03 E AT STEP 0 : -3721.7686 -3721.7686 CORR. COEFFICIENT : -0.48924193 -0.48924193 VELOCITIES HAVE BEEN SCALED - 0.99328 OLD TEMPERATURE - 293.9790 NEW TEMPERATURE - 290.0415 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 44.689666 VELOCITY : -2.10316441E-14 -1.58869814E-14 4.40592056E-03 ANGULAR MOMENTUM : 443.05476 -627.55895 7.95911736E-09 KINETIC ENERGY : 0.27507262 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 34000 68.00000 -3769.44451 1978.64043 -5748.08494 289.99480 DYNA PROP> 21.62531 -3749.06287 2039.78029 20.38164 1162.54097 DYNA INTERN> 666.95265 977.65556 0.00000 410.73736 310.14468 DYNA EXTERN> -1849.83533 -3720.00737 0.00000 -2543.73249 0.00000 DYNA PRESS> 0.00000 -775.02731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34000 UPDECI: Nonbond update at step 34020 UPDECI: Nonbond update at step 34040 UPDECI: Nonbond update at step 34060 UPDECI: Nonbond update at step 34080 DYNA> 34100 68.20000 -3769.31638 2011.26084 -5780.57722 294.77574 DYNA PROP> 21.66823 -3751.51358 2072.09017 17.80279 2061.90463 DYNA INTERN> 705.27685 948.22894 0.00000 415.17105 276.66290 DYNA EXTERN> -1883.10273 -3694.24204 0.00000 -2548.57219 0.00000 DYNA PRESS> 0.00000 -1374.60309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34100 UPDECI: Nonbond update at step 34120 UPDECI: Nonbond update at step 34140 UPDECI: Nonbond update at step 34160 UPDECI: Nonbond update at step 34180 DYNA> 34200 68.40000 -3771.49132 2031.43973 -5802.93105 297.73321 DYNA PROP> 21.15842 -3749.90303 2089.07028 21.58829 1802.77509 DYNA INTERN> 677.29315 919.90624 0.00000 402.22819 305.42011 DYNA EXTERN> -1850.20290 -3731.48617 0.00000 -2526.08968 0.00000 DYNA PRESS> 0.00000 -1201.85006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 34200 68.40000 -3771.49132 2031.43973 -5802.93105 297.73321 DYNA PROP> 21.15842 -3753.01096 2089.07028 18.48036 1802.77509 DYNA INTERN> 677.29315 919.90624 0.00000 402.22819 305.42011 DYNA EXTERN> -1850.20290 -3731.48617 0.00000 -2526.08968 0.00000 DYNA PRESS> 0.00000 -1201.85006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34200 UPDECI: Nonbond update at step 34220 UPDECI: Nonbond update at step 34240 UPDECI: Nonbond update at step 34260 UPDECI: Nonbond update at step 34280 DYNA> 34300 68.60000 -3770.13075 2038.72704 -5808.85779 298.80126 DYNA PROP> 21.44966 -3750.27074 2098.09434 19.86001 1326.76163 DYNA INTERN> 671.48698 923.81477 0.00000 403.40506 311.44582 DYNA EXTERN> -1867.63483 -3728.76427 0.00000 -2522.61132 0.00000 DYNA PRESS> 0.00000 -884.50775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34300 UPDECI: Nonbond update at step 34320 UPDECI: Nonbond update at step 34340 UPDECI: Nonbond update at step 34360 UPDECI: Nonbond update at step 34380 DYNA> 34400 68.80000 -3769.62024 2066.17744 -5835.79768 302.82446 DYNA PROP> 21.29624 -3750.21183 2125.06787 19.40841 647.01401 DYNA INTERN> 654.98144 936.42073 0.00000 383.07294 309.42885 DYNA EXTERN> -1855.74492 -3742.19020 0.00000 -2521.76651 0.00000 DYNA PRESS> 0.00000 -431.34267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 34400 68.80000 -3769.62024 2066.17744 -5835.79768 302.82446 DYNA PROP> 21.29624 -3752.83853 2125.06787 16.78171 647.01401 DYNA INTERN> 654.98144 936.42073 0.00000 383.07294 309.42885 DYNA EXTERN> -1855.74492 -3742.19020 0.00000 -2521.76651 0.00000 DYNA PRESS> 0.00000 -431.34267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34400 UPDECI: Nonbond update at step 34420 UPDECI: Nonbond update at step 34440 UPDECI: Nonbond update at step 34460 UPDECI: Nonbond update at step 34480 DYNA> 34500 69.00000 -3769.03234 1978.16644 -5747.19878 289.92533 DYNA PROP> 21.69827 -3751.41512 2039.03240 17.61721 2537.28031 DYNA INTERN> 698.42988 981.08226 0.00000 386.78347 304.77105 DYNA EXTERN> -1831.49248 -3741.89717 0.00000 -2544.87578 0.00000 DYNA PRESS> 0.00000 -1691.52021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34500 UPDECI: Nonbond update at step 34520 UPDECI: Nonbond update at step 34540 UPDECI: Nonbond update at step 34560 UPDECI: Nonbond update at step 34580 DYNA> 34600 69.20000 -3770.01904 2016.43787 -5786.45691 295.53450 DYNA PROP> 21.51149 -3751.67325 2076.21886 18.34578 1744.64545 DYNA INTERN> 661.18812 979.66984 0.00000 374.42668 315.86799 DYNA EXTERN> -1836.74209 -3720.19493 0.00000 -2560.67252 0.00000 DYNA PRESS> 0.00000 -1163.09696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 34600 69.20000 -3770.01904 2016.43787 -5786.45691 295.53450 DYNA PROP> 21.51149 -3751.27640 2076.21886 18.74263 1744.64545 DYNA INTERN> 661.18812 979.66984 0.00000 374.42668 315.86799 DYNA EXTERN> -1836.74209 -3720.19493 0.00000 -2560.67252 0.00000 DYNA PRESS> 0.00000 -1163.09696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34600 UPDECI: Nonbond update at step 34620 UPDECI: Nonbond update at step 34640 UPDECI: Nonbond update at step 34660 UPDECI: Nonbond update at step 34680 DYNA> 34700 69.40000 -3770.54475 2035.62226 -5806.16701 298.34621 DYNA PROP> 21.04720 -3750.36302 2093.23538 20.18173 2320.54487 DYNA INTERN> 642.67247 931.84950 0.00000 391.81429 306.26910 DYNA EXTERN> -1820.45997 -3704.67612 0.00000 -2553.63628 0.00000 DYNA PRESS> 0.00000 -1547.02992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34700 UPDECI: Nonbond update at step 34720 UPDECI: Nonbond update at step 34740 UPDECI: Nonbond update at step 34760 UPDECI: Nonbond update at step 34780 DYNA> 34800 69.60000 -3769.51131 2030.97653 -5800.48785 297.66532 DYNA PROP> 21.17055 -3750.22704 2089.84427 19.28428 2028.46947 DYNA INTERN> 656.48114 964.19631 0.00000 388.83871 299.30825 DYNA EXTERN> -1848.47998 -3708.71283 0.00000 -2552.11944 0.00000 DYNA PRESS> 0.00000 -1352.31298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 34800 69.60000 -3769.51131 2030.97653 -5800.48785 297.66532 DYNA PROP> 21.17055 -3749.81788 2089.84427 19.69343 2028.46947 DYNA INTERN> 656.48114 964.19631 0.00000 388.83871 299.30825 DYNA EXTERN> -1848.47998 -3708.71283 0.00000 -2552.11944 0.00000 DYNA PRESS> 0.00000 -1352.31298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34800 UPDECI: Nonbond update at step 34820 UPDECI: Nonbond update at step 34840 UPDECI: Nonbond update at step 34860 UPDECI: Nonbond update at step 34880 DYNA> 34900 69.80000 -3770.54207 2024.64733 -5795.18940 296.73770 DYNA PROP> 21.25052 -3750.41453 2082.97184 20.12753 3364.10855 DYNA INTERN> 682.70333 931.79296 0.00000 391.38572 291.95359 DYNA EXTERN> -1842.16478 -3698.61550 0.00000 -2552.24472 0.00000 DYNA PRESS> 0.00000 -2242.73903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 34900 UPDECI: Nonbond update at step 34920 UPDECI: Nonbond update at step 34940 UPDECI: Nonbond update at step 34960 UPDECI: Nonbond update at step 34980 DYNA> 35000 70.00000 -3770.16711 2032.41524 -5802.58235 297.87618 DYNA PROP> 21.28318 -3750.48923 2091.16051 19.67788 2464.25934 DYNA INTERN> 663.47603 961.23230 0.00000 375.44566 318.87497 DYNA EXTERN> -1871.83838 -3708.53480 0.00000 -2541.23813 0.00000 DYNA PRESS> 0.00000 -1642.83956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 70.00000 -3770.30256 2031.92141 -5802.22398 297.80381 AVER PROP> 21.27247 -3750.63309 2090.92276 19.66947 2090.85412 AVER INTERN> 665.55880 945.11908 0.00000 390.08466 307.94093 AVER EXTERN> -1848.76802 -3719.43031 0.00000 -2542.72912 0.00000 AVER PRESS> 0.00000 -1393.90275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 70.00000 1.21338 25.79881 26.34229 3.78114 FLUC PROP> 0.21759 0.50425 25.25840 1.20373 583.42963 FLUC INTERN> 16.64134 21.05412 0.00000 10.80793 11.69185 FLUC EXTERN> 19.07026 17.62491 0.00000 12.98299 0.00000 FLUC PRESS> 0.00000 388.95308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16126325E-04 2.16126325E-04 E AT STEP 0 : -3750.7413 -3750.7413 CORR. COEFFICIENT : 0.12372862 0.12372862 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 35000 70.00000 -3770.16711 2032.41524 -5802.58235 297.87618 DYNA PROP> 21.28318 -3753.81552 2091.16051 16.35159 2464.25934 DYNA INTERN> 663.47603 961.23230 0.00000 375.44566 318.87497 DYNA EXTERN> -1871.83838 -3708.53480 0.00000 -2541.23813 0.00000 DYNA PRESS> 0.00000 -1642.83956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35000 UPDECI: Nonbond update at step 35020 UPDECI: Nonbond update at step 35040 UPDECI: Nonbond update at step 35060 UPDECI: Nonbond update at step 35080 DYNA> 35100 70.20000 -3769.69200 2034.05756 -5803.74956 298.11688 DYNA PROP> 21.28105 -3749.94370 2092.85230 19.74830 1934.57870 DYNA INTERN> 668.34497 981.64104 0.00000 393.64586 278.53829 DYNA EXTERN> -1878.95920 -3703.50251 0.00000 -2543.45801 0.00000 DYNA PRESS> 0.00000 -1289.71914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35100 UPDECI: Nonbond update at step 35120 UPDECI: Nonbond update at step 35140 UPDECI: Nonbond update at step 35160 UPDECI: Nonbond update at step 35180 DYNA> 35200 70.40000 -3769.90522 2068.59963 -5838.50485 303.17946 DYNA PROP> 21.20192 -3749.62323 2127.26692 20.28199 2274.59305 DYNA INTERN> 674.32867 925.81030 0.00000 379.19285 298.94544 DYNA EXTERN> -1846.41561 -3728.17834 0.00000 -2542.18817 0.00000 DYNA PRESS> 0.00000 -1516.39536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 35200 70.40000 -3769.90522 2068.59963 -5838.50485 303.17946 DYNA PROP> 21.20192 -3749.60149 2127.26692 20.30374 2274.59305 DYNA INTERN> 674.32867 925.81030 0.00000 379.19285 298.94544 DYNA EXTERN> -1846.41561 -3728.17834 0.00000 -2542.18817 0.00000 DYNA PRESS> 0.00000 -1516.39536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35200 UPDECI: Nonbond update at step 35220 UPDECI: Nonbond update at step 35240 UPDECI: Nonbond update at step 35260 UPDECI: Nonbond update at step 35280 DYNA> 35300 70.60000 -3770.52194 2034.01715 -5804.53908 298.11096 DYNA PROP> 21.53692 -3750.75680 2093.19617 19.76514 2543.94916 DYNA INTERN> 692.84335 916.14162 0.00000 398.12488 284.34568 DYNA EXTERN> -1851.87759 -3692.36142 0.00000 -2551.75560 0.00000 DYNA PRESS> 0.00000 -1695.96611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35300 UPDECI: Nonbond update at step 35320 UPDECI: Nonbond update at step 35340 UPDECI: Nonbond update at step 35360 UPDECI: Nonbond update at step 35380 DYNA> 35400 70.80000 -3768.77274 1975.29724 -5744.06998 289.50482 DYNA PROP> 21.40554 -3750.66596 2035.97924 18.10678 1746.49460 DYNA INTERN> 690.95412 963.43750 0.00000 375.27468 308.75983 DYNA EXTERN> -1833.14446 -3699.72070 0.00000 -2549.63095 0.00000 DYNA PRESS> 0.00000 -1164.32974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 35400 70.80000 -3768.77274 1975.29724 -5744.06998 289.50482 DYNA PROP> 21.40554 -3750.82492 2035.97924 17.94783 1746.49460 DYNA INTERN> 690.95412 963.43750 0.00000 375.27468 308.75983 DYNA EXTERN> -1833.14446 -3699.72070 0.00000 -2549.63095 0.00000 DYNA PRESS> 0.00000 -1164.32974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35400 UPDECI: Nonbond update at step 35420 UPDECI: Nonbond update at step 35440 UPDECI: Nonbond update at step 35460 UPDECI: Nonbond update at step 35480 DYNA> 35500 71.00000 -3768.12537 2007.13758 -5775.26295 294.17142 DYNA PROP> 21.56889 -3749.50043 2067.56435 18.62493 1794.92612 DYNA INTERN> 668.64525 951.75871 0.00000 398.57338 285.49853 DYNA EXTERN> -1867.06002 -3666.71122 0.00000 -2545.96758 0.00000 DYNA PRESS> 0.00000 -1196.61741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35500 UPDECI: Nonbond update at step 35520 UPDECI: Nonbond update at step 35540 UPDECI: Nonbond update at step 35560 UPDECI: Nonbond update at step 35580 DYNA> 35600 71.20000 -3769.33627 2036.07852 -5805.41479 298.41308 DYNA PROP> 21.50459 -3750.24898 2096.22437 19.08729 1378.62774 DYNA INTERN> 666.62377 931.47846 0.00000 396.82521 289.95863 DYNA EXTERN> -1834.13911 -3708.28932 0.00000 -2547.87244 0.00000 DYNA PRESS> 0.00000 -919.08516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 35600 71.20000 -3769.33627 2036.07852 -5805.41479 298.41308 DYNA PROP> 21.50459 -3754.20680 2096.22437 15.12947 1378.62774 DYNA INTERN> 666.62377 931.47846 0.00000 396.82521 289.95863 DYNA EXTERN> -1834.13911 -3708.28932 0.00000 -2547.87244 0.00000 DYNA PRESS> 0.00000 -919.08516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35600 UPDECI: Nonbond update at step 35620 UPDECI: Nonbond update at step 35640 UPDECI: Nonbond update at step 35660 UPDECI: Nonbond update at step 35680 DYNA> 35700 71.40000 -3770.69740 2049.76707 -5820.46448 300.41931 DYNA PROP> 21.16777 -3750.00286 2108.11288 20.69455 2302.94039 DYNA INTERN> 657.57883 961.84434 0.00000 376.49718 297.67302 DYNA EXTERN> -1866.68973 -3688.35325 0.00000 -2559.01486 0.00000 DYNA PRESS> 0.00000 -1535.29360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35700 UPDECI: Nonbond update at step 35720 UPDECI: Nonbond update at step 35740 UPDECI: Nonbond update at step 35760 UPDECI: Nonbond update at step 35780 DYNA> 35800 71.60000 -3770.32736 2053.06392 -5823.39128 300.90251 DYNA PROP> 21.36971 -3749.65553 2111.59875 20.67184 1338.66600 DYNA INTERN> 667.52273 916.40844 0.00000 371.80718 313.06650 DYNA EXTERN> -1889.02755 -3663.49072 0.00000 -2539.67787 0.00000 DYNA PRESS> 0.00000 -892.44400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 35800 71.60000 -3770.32736 2053.06392 -5823.39128 300.90251 DYNA PROP> 21.36971 -3744.05808 2111.59875 26.26928 1338.66600 DYNA INTERN> 667.52273 916.40844 0.00000 371.80718 313.06650 DYNA EXTERN> -1889.02755 -3663.49072 0.00000 -2539.67787 0.00000 DYNA PRESS> 0.00000 -892.44400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35800 UPDECI: Nonbond update at step 35820 UPDECI: Nonbond update at step 35840 UPDECI: Nonbond update at step 35860 UPDECI: Nonbond update at step 35880 DYNA> 35900 71.80000 -3767.59352 2015.39042 -5782.98394 295.38098 DYNA PROP> 21.64155 -3749.45789 2076.44220 18.13563 2091.26760 DYNA INTERN> 651.35834 966.48842 0.00000 373.87124 315.93976 DYNA EXTERN> -1880.26798 -3678.79445 0.00000 -2531.57927 0.00000 DYNA PRESS> 0.00000 -1394.17840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 35900 UPDECI: Nonbond update at step 35920 UPDECI: Nonbond update at step 35940 UPDECI: Nonbond update at step 35960 UPDECI: Nonbond update at step 35980 DYNA> 36000 72.00000 -3768.41186 2045.96744 -5814.37930 299.86243 DYNA PROP> 21.50267 -3748.55755 2106.00819 19.85431 1467.27895 DYNA INTERN> 696.97800 935.12452 0.00000 367.82992 294.52843 DYNA EXTERN> -1873.41698 -3709.09763 0.00000 -2526.32557 0.00000 DYNA PRESS> 0.00000 -978.18596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 72.00000 -3769.61784 2031.24064 -5800.85847 297.70403 AVER PROP> 21.32783 -3749.86268 2090.50372 19.75516 2075.76638 AVER INTERN> 669.09102 944.90507 0.00000 384.62405 301.73148 AVER EXTERN> -1857.66817 -3698.86204 0.00000 -2544.67989 0.00000 AVER PRESS> 0.00000 -1383.84425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 72.00000 1.20560 24.95383 25.61705 3.65730 FLUC PROP> 0.21994 0.54281 24.31915 1.19577 738.11888 FLUC INTERN> 18.11937 20.31753 0.00000 15.88980 11.68775 FLUC EXTERN> 20.40064 17.62532 0.00000 8.80669 0.00000 FLUC PRESS> 0.00000 492.07925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.43354989E-04 8.43354989E-04 E AT STEP 0 : -3750.2848 -3750.2848 CORR. COEFFICIENT : 0.44851025 0.44851025 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 36000 72.00000 -3768.41186 2045.96744 -5814.37930 299.86243 DYNA PROP> 21.50267 -3746.18948 2106.00819 22.22238 1467.27895 DYNA INTERN> 696.97800 935.12452 0.00000 367.82992 294.52843 DYNA EXTERN> -1873.41698 -3709.09763 0.00000 -2526.32557 0.00000 DYNA PRESS> 0.00000 -978.18596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36000 UPDECI: Nonbond update at step 36020 UPDECI: Nonbond update at step 36040 UPDECI: Nonbond update at step 36060 UPDECI: Nonbond update at step 36080 DYNA> 36100 72.20000 -3767.90726 2018.65638 -5786.56365 295.85965 DYNA PROP> 21.62730 -3749.50785 2079.79081 18.39941 3548.20813 DYNA INTERN> 685.77712 932.60608 0.00000 383.39629 317.94361 DYNA EXTERN> -1886.55004 -3669.57462 0.00000 -2550.16209 0.00000 DYNA PRESS> 0.00000 -2365.47209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36100 UPDECI: Nonbond update at step 36120 UPDECI: Nonbond update at step 36140 UPDECI: Nonbond update at step 36160 UPDECI: Nonbond update at step 36180 DYNA> 36200 72.40000 -3767.71061 2049.15790 -5816.86851 300.33003 DYNA PROP> 21.81409 -3748.86044 2110.05663 18.85017 758.12324 DYNA INTERN> 678.05387 926.08429 0.00000 375.55491 295.53805 DYNA EXTERN> -1858.11791 -3706.06269 0.00000 -2527.91903 0.00000 DYNA PRESS> 0.00000 -505.41549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 36200 72.40000 -3767.71061 2049.15790 -5816.86851 300.33003 DYNA PROP> 21.81409 -3744.69131 2110.05663 23.01930 758.12324 DYNA INTERN> 678.05387 926.08429 0.00000 375.55491 295.53805 DYNA EXTERN> -1858.11791 -3706.06269 0.00000 -2527.91903 0.00000 DYNA PRESS> 0.00000 -505.41549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36200 UPDECI: Nonbond update at step 36220 UPDECI: Nonbond update at step 36240 UPDECI: Nonbond update at step 36260 UPDECI: Nonbond update at step 36280 DYNA> 36300 72.60000 -3767.18620 2003.01525 -5770.20146 293.56724 DYNA PROP> 21.56355 -3748.79234 2063.86051 18.39386 1418.71901 DYNA INTERN> 675.72641 953.79508 0.00000 383.01181 319.00906 DYNA EXTERN> -1881.74187 -3693.78143 0.00000 -2526.22051 0.00000 DYNA PRESS> 0.00000 -945.81267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36300 UPDECI: Nonbond update at step 36320 UPDECI: Nonbond update at step 36340 UPDECI: Nonbond update at step 36360 UPDECI: Nonbond update at step 36380 DYNA> 36400 72.80000 -3768.17840 2009.59277 -5777.77117 294.53126 DYNA PROP> 21.23175 -3747.94024 2068.43902 20.23816 2241.25027 DYNA INTERN> 687.90033 915.57542 0.00000 401.96401 296.56534 DYNA EXTERN> -1883.97479 -3653.33192 0.00000 -2542.46957 0.00000 DYNA PRESS> 0.00000 -1494.16684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 36400 72.80000 -3768.17840 2009.59277 -5777.77117 294.53126 DYNA PROP> 21.23175 -3745.91653 2068.43902 22.26187 2241.25027 DYNA INTERN> 687.90033 915.57542 0.00000 401.96401 296.56534 DYNA EXTERN> -1883.97479 -3653.33192 0.00000 -2542.46957 0.00000 DYNA PRESS> 0.00000 -1494.16684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36400 UPDECI: Nonbond update at step 36420 UPDECI: Nonbond update at step 36440 UPDECI: Nonbond update at step 36460 UPDECI: Nonbond update at step 36480 DYNA> 36500 73.00000 -3768.29929 2038.03828 -5806.33757 298.70031 DYNA PROP> 21.17366 -3747.56916 2096.18113 20.73014 826.29623 DYNA INTERN> 668.20876 908.34213 0.00000 381.84993 296.45168 DYNA EXTERN> -1852.19049 -3680.65316 0.00000 -2528.34642 0.00000 DYNA PRESS> 0.00000 -550.86415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36500 UPDECI: Nonbond update at step 36520 UPDECI: Nonbond update at step 36540 UPDECI: Nonbond update at step 36560 UPDECI: Nonbond update at step 36580 DYNA> 36600 73.20000 -3768.60929 2062.02057 -5830.62986 302.21522 DYNA PROP> 21.00735 -3747.98868 2120.24399 20.62062 1930.24577 DYNA INTERN> 669.87982 945.27344 0.00000 377.85564 290.06399 DYNA EXTERN> -1885.12215 -3680.68344 0.00000 -2547.89716 0.00000 DYNA PRESS> 0.00000 -1286.83052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 36600 73.20000 -3768.60929 2062.02057 -5830.62986 302.21522 DYNA PROP> 21.00735 -3759.60534 2120.24399 9.00396 1930.24577 DYNA INTERN> 669.87982 945.27344 0.00000 377.85564 290.06399 DYNA EXTERN> -1885.12215 -3680.68344 0.00000 -2547.89716 0.00000 DYNA PRESS> 0.00000 -1286.83052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36600 UPDECI: Nonbond update at step 36620 UPDECI: Nonbond update at step 36640 UPDECI: Nonbond update at step 36660 UPDECI: Nonbond update at step 36680 DYNA> 36700 73.40000 -3769.67612 2050.96150 -5820.63762 300.59437 DYNA PROP> 21.09636 -3748.58738 2109.05438 21.08873 2411.24218 DYNA INTERN> 658.39634 948.63763 0.00000 375.95807 284.56085 DYNA EXTERN> -1842.35713 -3694.20905 0.00000 -2551.62433 0.00000 DYNA PRESS> 0.00000 -1607.49479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36700 UPDECI: Nonbond update at step 36720 UPDECI: Nonbond update at step 36740 UPDECI: Nonbond update at step 36760 UPDECI: Nonbond update at step 36780 DYNA> 36800 73.60000 -3767.01591 2035.15224 -5802.16816 298.27733 DYNA PROP> 21.52278 -3748.74781 2096.01346 18.26811 2862.89703 DYNA INTERN> 670.95414 946.21745 0.00000 388.60362 305.88644 DYNA EXTERN> -1867.93307 -3704.04946 0.00000 -2541.84727 0.00000 DYNA PRESS> 0.00000 -1908.59802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 36800 73.60000 -3767.01591 2035.15224 -5802.16816 298.27733 DYNA PROP> 21.52278 -3743.24884 2096.01346 23.76708 2862.89703 DYNA INTERN> 670.95414 946.21745 0.00000 388.60362 305.88644 DYNA EXTERN> -1867.93307 -3704.04946 0.00000 -2541.84727 0.00000 DYNA PRESS> 0.00000 -1908.59802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36800 UPDECI: Nonbond update at step 36820 UPDECI: Nonbond update at step 36840 UPDECI: Nonbond update at step 36860 UPDECI: Nonbond update at step 36880 DYNA> 36900 73.80000 -3769.99115 2050.89979 -5820.89094 300.58533 DYNA PROP> 21.07650 -3748.09106 2108.69717 21.90009 2802.90184 DYNA INTERN> 678.61485 906.65637 0.00000 394.15535 293.96058 DYNA EXTERN> -1873.82665 -3676.57991 0.00000 -2543.87153 0.00000 DYNA PRESS> 0.00000 -1868.60123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 36900 UPDECI: Nonbond update at step 36920 UPDECI: Nonbond update at step 36940 UPDECI: Nonbond update at step 36960 UPDECI: Nonbond update at step 36980 DYNA> 37000 74.00000 -3767.29200 2060.97170 -5828.26369 302.06149 DYNA PROP> 21.40495 -3747.39936 2120.64257 19.89263 2488.63450 DYNA INTERN> 669.22050 927.00583 0.00000 357.42125 296.54074 DYNA EXTERN> -1855.29023 -3694.01017 0.00000 -2529.15162 0.00000 DYNA PRESS> 0.00000 -1659.08967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 74.00000 -3768.22754 2031.23864 -5799.46618 297.70374 AVER PROP> 21.40737 -3748.40882 2090.70244 19.81872 2112.24174 AVER INTERN> 673.23301 940.23493 0.00000 383.30156 299.89257 AVER EXTERN> -1873.39843 -3683.66644 0.00000 -2539.06338 0.00000 AVER PRESS> 0.00000 -1408.16116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 74.00000 1.24185 25.21236 26.01718 3.69519 FLUC PROP> 0.22671 0.50198 24.64613 1.21614 745.62317 FLUC INTERN> 17.89985 22.03972 0.00000 11.65711 12.30789 FLUC EXTERN> 18.20849 17.24737 0.00000 7.55466 0.00000 FLUC PRESS> 0.00000 497.08211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02348874E-03 1.02348874E-03 E AT STEP 0 : -3748.9211 -3748.9211 CORR. COEFFICIENT : 0.58858578 0.58858578 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 37000 74.00000 -3767.29200 2060.97170 -5828.26369 302.06149 DYNA PROP> 21.40495 -3752.07806 2120.64257 15.21393 2488.63450 DYNA INTERN> 669.22050 927.00583 0.00000 357.42125 296.54074 DYNA EXTERN> -1855.29023 -3694.01017 0.00000 -2529.15162 0.00000 DYNA PRESS> 0.00000 -1659.08967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37000 UPDECI: Nonbond update at step 37020 UPDECI: Nonbond update at step 37040 UPDECI: Nonbond update at step 37060 UPDECI: Nonbond update at step 37080 DYNA> 37100 74.20000 -3767.81201 2062.13924 -5829.95124 302.23261 DYNA PROP> 21.27540 -3746.90776 2120.84968 20.90424 1852.45602 DYNA INTERN> 687.58455 938.91432 0.00000 395.90269 287.64873 DYNA EXTERN> -1870.38860 -3743.61127 0.00000 -2526.00166 0.00000 DYNA PRESS> 0.00000 -1234.97068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37100 UPDECI: Nonbond update at step 37120 UPDECI: Nonbond update at step 37140 UPDECI: Nonbond update at step 37160 UPDECI: Nonbond update at step 37180 DYNA> 37200 74.40000 -3764.61653 1993.01665 -5757.63318 292.10182 DYNA PROP> 21.61629 -3747.18197 2054.33389 17.43456 1281.08164 DYNA INTERN> 691.54760 964.43259 0.00000 408.04642 305.29845 DYNA EXTERN> -1868.68041 -3744.11527 0.00000 -2514.16257 0.00000 DYNA PRESS> 0.00000 -854.05443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 37200 74.40000 -3764.61653 1993.01665 -5757.63318 292.10182 DYNA PROP> 21.61629 -3749.94098 2054.33389 14.67554 1281.08164 DYNA INTERN> 691.54760 964.43259 0.00000 408.04642 305.29845 DYNA EXTERN> -1868.68041 -3744.11527 0.00000 -2514.16257 0.00000 DYNA PRESS> 0.00000 -854.05443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37200 UPDECI: Nonbond update at step 37220 UPDECI: Nonbond update at step 37240 UPDECI: Nonbond update at step 37260 UPDECI: Nonbond update at step 37280 DYNA> 37300 74.60000 -3767.70360 2071.30409 -5839.00768 303.57584 DYNA PROP> 20.80128 -3746.38714 2128.90242 21.31645 2127.18979 DYNA INTERN> 642.60088 931.79590 0.00000 392.01542 311.51300 DYNA EXTERN> -1914.07842 -3674.80685 0.00000 -2528.04761 0.00000 DYNA PRESS> 0.00000 -1418.12653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37300 UPDECI: Nonbond update at step 37320 UPDECI: Nonbond update at step 37340 UPDECI: Nonbond update at step 37360 UPDECI: Nonbond update at step 37380 DYNA> 37400 74.80000 -3765.79515 2021.25019 -5787.04534 296.23980 DYNA PROP> 21.26848 -3746.25782 2080.69192 19.53733 1267.93606 DYNA INTERN> 655.25142 935.41340 0.00000 380.96418 308.51429 DYNA EXTERN> -1858.32122 -3695.80448 0.00000 -2513.06292 0.00000 DYNA PRESS> 0.00000 -845.29071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 37400 74.80000 -3765.79515 2021.25019 -5787.04534 296.23980 DYNA PROP> 21.26848 -3750.48526 2080.69192 15.30989 1267.93606 DYNA INTERN> 655.25142 935.41340 0.00000 380.96418 308.51429 DYNA EXTERN> -1858.32122 -3695.80448 0.00000 -2513.06292 0.00000 DYNA PRESS> 0.00000 -845.29071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37400 UPDECI: Nonbond update at step 37420 UPDECI: Nonbond update at step 37440 UPDECI: Nonbond update at step 37460 UPDECI: Nonbond update at step 37480 DYNA> 37500 75.00000 -3767.40718 2024.17677 -5791.58395 296.66873 DYNA PROP> 21.10127 -3746.89046 2081.93715 20.51671 1599.44152 DYNA INTERN> 647.52780 961.46903 0.00000 403.80625 281.58483 DYNA EXTERN> -1887.33883 -3671.54696 0.00000 -2527.08607 0.00000 DYNA PRESS> 0.00000 -1066.29435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37500 UPDECI: Nonbond update at step 37520 UPDECI: Nonbond update at step 37540 UPDECI: Nonbond update at step 37560 UPDECI: Nonbond update at step 37580 DYNA> 37600 75.20000 -3766.75707 1989.85101 -5756.60808 291.63786 DYNA PROP> 21.53873 -3748.23650 2049.06234 18.52058 2843.73611 DYNA INTERN> 688.24333 984.65246 0.00000 369.49719 312.39766 DYNA EXTERN> -1885.96905 -3673.07161 0.00000 -2552.35806 0.00000 DYNA PRESS> 0.00000 -1895.82407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 37600 75.20000 -3766.75707 1989.85101 -5756.60808 291.63786 DYNA PROP> 21.53873 -3741.54002 2049.06234 25.21706 2843.73611 DYNA INTERN> 688.24333 984.65246 0.00000 369.49719 312.39766 DYNA EXTERN> -1885.96905 -3673.07161 0.00000 -2552.35806 0.00000 DYNA PRESS> 0.00000 -1895.82407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37600 UPDECI: Nonbond update at step 37620 UPDECI: Nonbond update at step 37640 UPDECI: Nonbond update at step 37660 UPDECI: Nonbond update at step 37680 DYNA> 37700 75.40000 -3769.16476 2037.94439 -5807.10914 298.68655 DYNA PROP> 21.03502 -3748.76792 2095.21966 20.39684 1793.75783 DYNA INTERN> 663.86431 909.96734 0.00000 368.95211 306.51953 DYNA EXTERN> -1847.62792 -3662.32204 0.00000 -2546.46247 0.00000 DYNA PRESS> 0.00000 -1195.83856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37700 UPDECI: Nonbond update at step 37720 UPDECI: Nonbond update at step 37740 UPDECI: Nonbond update at step 37760 UPDECI: Nonbond update at step 37780 DYNA> 37800 75.60000 -3767.10897 2004.68140 -5771.79036 293.81144 DYNA PROP> 21.23782 -3748.70384 2063.69607 18.40513 1372.71383 DYNA INTERN> 661.97071 964.84864 0.00000 406.56680 295.70346 DYNA EXTERN> -1846.67127 -3693.34667 0.00000 -2560.86203 0.00000 DYNA PRESS> 0.00000 -915.14255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 37800 75.60000 -3767.10897 2004.68140 -5771.79036 293.81144 DYNA PROP> 21.23782 -3753.02440 2063.69607 14.08456 1372.71383 DYNA INTERN> 661.97071 964.84864 0.00000 406.56680 295.70346 DYNA EXTERN> -1846.67127 -3693.34667 0.00000 -2560.86203 0.00000 DYNA PRESS> 0.00000 -915.14255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37800 UPDECI: Nonbond update at step 37820 UPDECI: Nonbond update at step 37840 UPDECI: Nonbond update at step 37860 UPDECI: Nonbond update at step 37880 DYNA> 37900 75.80000 -3766.58874 2027.27788 -5793.86661 297.12324 DYNA PROP> 21.33609 -3748.64731 2086.76738 17.94143 2274.20535 DYNA INTERN> 657.19839 972.74817 0.00000 374.09125 289.93078 DYNA EXTERN> -1844.84454 -3681.94622 0.00000 -2561.04444 0.00000 DYNA PRESS> 0.00000 -1516.13690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 37900 UPDECI: Nonbond update at step 37920 UPDECI: Nonbond update at step 37940 UPDECI: Nonbond update at step 37960 UPDECI: Nonbond update at step 37980 DYNA> 38000 76.00000 -3768.39728 2045.21507 -5813.61234 299.75216 DYNA PROP> 21.18341 -3748.01636 2102.42019 20.38092 3209.75156 DYNA INTERN> 663.02495 939.79545 0.00000 369.64105 295.46452 DYNA EXTERN> -1846.43036 -3674.90412 0.00000 -2560.20385 0.00000 DYNA PRESS> 0.00000 -2139.83437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 76.00000 -3767.14147 2029.66888 -5796.81035 297.47367 AVER PROP> 21.29660 -3747.53296 2088.48327 19.60851 2112.33402 AVER INTERN> 671.56651 943.84783 0.00000 385.79811 299.83674 AVER EXTERN> -1871.04228 -3688.45115 0.00000 -2538.36611 0.00000 AVER PRESS> 0.00000 -1408.22268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 76.00000 1.29496 24.29353 24.95189 3.56052 FLUC PROP> 0.21438 0.85680 23.76261 1.17446 789.37854 FLUC INTERN> 17.64975 21.26988 0.00000 16.88970 11.75914 FLUC EXTERN> 22.65281 25.15644 0.00000 16.72942 0.00000 FLUC PRESS> 0.00000 526.25236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.21147799E-03 -2.21147799E-03 E AT STEP 0 : -3746.4261 -3746.4261 CORR. COEFFICIENT : -0.74509762 -0.74509762 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 38000 76.00000 -3768.39728 2045.21507 -5813.61234 299.75216 DYNA PROP> 21.18341 -3746.43259 2102.42019 21.96469 3209.75156 DYNA INTERN> 663.02495 939.79545 0.00000 369.64105 295.46452 DYNA EXTERN> -1846.43036 -3674.90412 0.00000 -2560.20385 0.00000 DYNA PRESS> 0.00000 -2139.83437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38000 UPDECI: Nonbond update at step 38020 UPDECI: Nonbond update at step 38040 UPDECI: Nonbond update at step 38060 UPDECI: Nonbond update at step 38080 DYNA> 38100 76.20000 -3767.02562 2023.78563 -5790.81125 296.61140 DYNA PROP> 21.47267 -3748.01729 2081.92628 19.00833 1201.58650 DYNA INTERN> 687.25813 940.56779 0.00000 370.27193 308.53507 DYNA EXTERN> -1856.98062 -3690.63853 0.00000 -2549.82503 0.00000 DYNA PRESS> 0.00000 -801.05767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38100 UPDECI: Nonbond update at step 38120 UPDECI: Nonbond update at step 38140 UPDECI: Nonbond update at step 38160 UPDECI: Nonbond update at step 38180 DYNA> 38200 76.40000 -3765.45054 1995.07582 -5760.52636 292.40362 DYNA PROP> 21.42877 -3746.59145 2053.08507 18.85908 2130.42851 DYNA INTERN> 696.22607 923.93138 0.00000 383.90135 319.20947 DYNA EXTERN> -1835.87212 -3724.72610 0.00000 -2523.19641 0.00000 DYNA PRESS> 0.00000 -1420.28568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 38200 76.40000 -3765.45054 1995.07582 -5760.52636 292.40362 DYNA PROP> 21.42877 -3745.73971 2053.08507 19.71083 2130.42851 DYNA INTERN> 696.22607 923.93138 0.00000 383.90135 319.20947 DYNA EXTERN> -1835.87212 -3724.72610 0.00000 -2523.19641 0.00000 DYNA PRESS> 0.00000 -1420.28568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38200 UPDECI: Nonbond update at step 38220 UPDECI: Nonbond update at step 38240 UPDECI: Nonbond update at step 38260 UPDECI: Nonbond update at step 38280 DYNA> 38300 76.60000 -3766.17016 2014.84540 -5781.01556 295.30110 DYNA PROP> 21.11680 -3747.10061 2072.88722 19.06955 2581.07196 DYNA INTERN> 666.47671 960.10630 0.00000 373.41871 298.84709 DYNA EXTERN> -1859.87301 -3694.19736 0.00000 -2525.79400 0.00000 DYNA PRESS> 0.00000 -1720.71464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38300 UPDECI: Nonbond update at step 38320 UPDECI: Nonbond update at step 38340 UPDECI: Nonbond update at step 38360 UPDECI: Nonbond update at step 38380 DYNA> 38400 76.80000 -3767.44267 2051.55016 -5818.99283 300.68065 DYNA PROP> 21.04467 -3747.71943 2109.49307 19.72324 1127.53579 DYNA INTERN> 643.61391 926.96077 0.00000 375.07594 313.65302 DYNA EXTERN> -1896.31198 -3644.33693 0.00000 -2537.64755 0.00000 DYNA PRESS> 0.00000 -751.69053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 38400 76.80000 -3767.44267 2051.55016 -5818.99283 300.68065 DYNA PROP> 21.04467 -3743.59598 2109.49307 23.84669 1127.53579 DYNA INTERN> 643.61391 926.96077 0.00000 375.07594 313.65302 DYNA EXTERN> -1896.31198 -3644.33693 0.00000 -2537.64755 0.00000 DYNA PRESS> 0.00000 -751.69053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38400 UPDECI: Nonbond update at step 38420 UPDECI: Nonbond update at step 38440 UPDECI: Nonbond update at step 38460 UPDECI: Nonbond update at step 38480 DYNA> 38500 77.00000 -3764.21275 1977.13979 -5741.35255 289.77487 DYNA PROP> 21.72313 -3748.01591 2038.63580 16.19684 1394.94453 DYNA INTERN> 681.96634 960.37947 0.00000 397.14783 321.85261 DYNA EXTERN> -1886.24462 -3676.91196 0.00000 -2539.54222 0.00000 DYNA PRESS> 0.00000 -929.96302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38500 UPDECI: Nonbond update at step 38520 UPDECI: Nonbond update at step 38540 UPDECI: Nonbond update at step 38560 UPDECI: Nonbond update at step 38580 DYNA> 38600 77.20000 -3768.58196 2078.48217 -5847.06413 304.62787 DYNA PROP> 21.05248 -3747.88300 2135.97753 20.69896 2448.95441 DYNA INTERN> 646.54692 922.50237 0.00000 363.54172 307.98700 DYNA EXTERN> -1872.82005 -3668.43030 0.00000 -2546.39180 0.00000 DYNA PRESS> 0.00000 -1632.63627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 38600 77.20000 -3768.58196 2078.48217 -5847.06413 304.62787 DYNA PROP> 21.05248 -3750.39006 2135.97753 18.19190 2448.95441 DYNA INTERN> 646.54692 922.50237 0.00000 363.54172 307.98700 DYNA EXTERN> -1872.82005 -3668.43030 0.00000 -2546.39180 0.00000 DYNA PRESS> 0.00000 -1632.63627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38600 UPDECI: Nonbond update at step 38620 UPDECI: Nonbond update at step 38640 UPDECI: Nonbond update at step 38660 UPDECI: Nonbond update at step 38680 DYNA> 38700 77.40000 -3767.47899 1998.09594 -5765.57493 292.84626 DYNA PROP> 21.07703 -3747.10460 2056.07606 20.37439 2341.59635 DYNA INTERN> 663.99349 931.26144 0.00000 386.86775 304.53717 DYNA EXTERN> -1836.99766 -3657.51768 0.00000 -2557.71944 0.00000 DYNA PRESS> 0.00000 -1561.06424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38700 UPDECI: Nonbond update at step 38720 UPDECI: Nonbond update at step 38740 UPDECI: Nonbond update at step 38760 UPDECI: Nonbond update at step 38780 DYNA> 38800 77.60000 -3766.74869 2010.34254 -5777.09123 294.64115 DYNA PROP> 20.99151 -3747.08581 2068.39503 19.66288 1418.17305 DYNA INTERN> 658.37244 952.13589 0.00000 357.53593 320.33053 DYNA EXTERN> -1858.00794 -3642.39591 0.00000 -2565.06217 0.00000 DYNA PRESS> 0.00000 -945.44870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 38800 77.60000 -3766.74869 2010.34254 -5777.09123 294.64115 DYNA PROP> 20.99151 -3753.23658 2068.39503 13.51211 1418.17305 DYNA INTERN> 658.37244 952.13589 0.00000 357.53593 320.33053 DYNA EXTERN> -1858.00794 -3642.39591 0.00000 -2565.06217 0.00000 DYNA PRESS> 0.00000 -945.44870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38800 UPDECI: Nonbond update at step 38820 UPDECI: Nonbond update at step 38840 UPDECI: Nonbond update at step 38860 UPDECI: Nonbond update at step 38880 DYNA> 38900 77.80000 -3765.89884 1993.85469 -5759.75354 292.22465 DYNA PROP> 21.20434 -3746.98724 2052.96707 18.91160 2556.40572 DYNA INTERN> 659.59531 951.08182 0.00000 372.04890 318.21761 DYNA EXTERN> -1828.53562 -3680.00354 0.00000 -2552.15802 0.00000 DYNA PRESS> 0.00000 -1704.27048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 38900 UPDECI: Nonbond update at step 38920 UPDECI: Nonbond update at step 38940 UPDECI: Nonbond update at step 38960 UPDECI: Nonbond update at step 38980 DYNA> 39000 78.00000 -3766.45831 2053.88195 -5820.34026 301.02240 DYNA PROP> 21.06496 -3746.34521 2111.87786 20.11310 2045.79454 DYNA INTERN> 650.20417 916.99290 0.00000 396.58785 306.15078 DYNA EXTERN> -1866.36819 -3662.85789 0.00000 -2561.04988 0.00000 DYNA PRESS> 0.00000 -1363.86303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 78.00000 -3766.74654 2022.83453 -5789.58106 296.47201 AVER PROP> 21.21208 -3747.32714 2081.09973 19.41940 2035.62938 AVER INTERN> 666.09012 937.83610 0.00000 379.15369 309.67773 AVER EXTERN> -1858.39956 -3678.31786 0.00000 -2545.62128 0.00000 AVER PRESS> 0.00000 -1357.08625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 78.00000 1.21641 25.03891 25.83137 3.66977 FLUC PROP> 0.22031 0.49521 24.34558 1.21730 702.50048 FLUC INTERN> 18.04306 20.27725 0.00000 14.05409 11.53710 FLUC EXTERN> 19.80181 21.04827 0.00000 12.29958 0.00000 FLUC PRESS> 0.00000 468.33365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.18199454E-04 6.18199454E-04 E AT STEP 0 : -3747.6365 -3747.6365 CORR. COEFFICIENT : 0.36037307 0.36037307 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 39000 78.00000 -3766.45831 2053.88195 -5820.34026 301.02240 DYNA PROP> 21.06496 -3748.51204 2111.87786 17.94627 2045.79454 DYNA INTERN> 650.20417 916.99290 0.00000 396.58785 306.15078 DYNA EXTERN> -1866.36819 -3662.85789 0.00000 -2561.04988 0.00000 DYNA PRESS> 0.00000 -1363.86303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39000 UPDECI: Nonbond update at step 39020 UPDECI: Nonbond update at step 39040 UPDECI: Nonbond update at step 39060 UPDECI: Nonbond update at step 39080 DYNA> 39100 78.20000 -3767.21141 2045.69413 -5812.90555 299.82237 DYNA PROP> 21.01474 -3747.10884 2103.78935 20.10257 2236.14521 DYNA INTERN> 644.13729 959.95419 0.00000 375.01699 291.96310 DYNA EXTERN> -1834.53662 -3684.92751 0.00000 -2564.51298 0.00000 DYNA PRESS> 0.00000 -1490.76347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39100 UPDECI: Nonbond update at step 39120 UPDECI: Nonbond update at step 39140 UPDECI: Nonbond update at step 39160 UPDECI: Nonbond update at step 39180 DYNA> 39200 78.40000 -3765.29091 2014.91910 -5780.21002 295.31190 DYNA PROP> 21.20285 -3746.13855 2073.61329 19.15236 3676.21469 DYNA INTERN> 677.29503 952.87502 0.00000 361.10648 306.88367 DYNA EXTERN> -1844.92448 -3681.56043 0.00000 -2551.88530 0.00000 DYNA PRESS> 0.00000 -2450.80979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 39200 78.40000 -3765.29091 2014.91910 -5780.21002 295.31190 DYNA PROP> 21.20285 -3750.64713 2073.61329 14.64378 3676.21469 DYNA INTERN> 677.29503 952.87502 0.00000 361.10648 306.88367 DYNA EXTERN> -1844.92448 -3681.56043 0.00000 -2551.88530 0.00000 DYNA PRESS> 0.00000 -2450.80979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39200 UPDECI: Nonbond update at step 39220 UPDECI: Nonbond update at step 39240 UPDECI: Nonbond update at step 39260 UPDECI: Nonbond update at step 39280 DYNA> 39300 78.60000 -3764.56172 1991.94063 -5756.50235 291.94412 DYNA PROP> 21.52818 -3746.41999 2051.78315 18.14173 2105.80914 DYNA INTERN> 699.41919 953.30744 0.00000 376.28066 324.01556 DYNA EXTERN> -1839.06558 -3724.21014 0.00000 -2546.24948 0.00000 DYNA PRESS> 0.00000 -1403.87276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39300 UPDECI: Nonbond update at step 39320 UPDECI: Nonbond update at step 39340 UPDECI: Nonbond update at step 39360 UPDECI: Nonbond update at step 39380 DYNA> 39400 78.80000 -3764.59725 1977.15052 -5741.74777 289.77644 DYNA PROP> 21.36136 -3746.75370 2037.31905 17.84354 2572.30740 DYNA INTERN> 676.03906 975.51998 0.00000 390.20674 304.90636 DYNA EXTERN> -1870.41368 -3663.84480 0.00000 -2554.16143 0.00000 DYNA PRESS> 0.00000 -1714.87160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 39400 78.80000 -3764.59725 1977.15052 -5741.74777 289.77644 DYNA PROP> 21.36136 -3744.89210 2037.31905 19.70515 2572.30740 DYNA INTERN> 676.03906 975.51998 0.00000 390.20674 304.90636 DYNA EXTERN> -1870.41368 -3663.84480 0.00000 -2554.16143 0.00000 DYNA PRESS> 0.00000 -1714.87160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39400 UPDECI: Nonbond update at step 39420 UPDECI: Nonbond update at step 39440 UPDECI: Nonbond update at step 39460 UPDECI: Nonbond update at step 39480 DYNA> 39500 79.00000 -3766.61456 1995.29213 -5761.90669 292.43532 DYNA PROP> 21.33768 -3747.20902 2054.75969 19.40554 2588.83803 DYNA INTERN> 702.04319 948.17333 0.00000 394.29208 300.02601 DYNA EXTERN> -1833.49331 -3700.80697 0.00000 -2572.14101 0.00000 DYNA PRESS> 0.00000 -1725.89202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39500 UPDECI: Nonbond update at step 39520 UPDECI: Nonbond update at step 39540 UPDECI: Nonbond update at step 39560 UPDECI: Nonbond update at step 39580 DYNA> 39600 79.20000 -3767.87626 2017.57047 -5785.44673 295.70049 DYNA PROP> 21.25422 -3747.56648 2076.60855 20.30978 1940.97501 DYNA INTERN> 680.29820 951.40583 0.00000 362.01625 291.23805 DYNA EXTERN> -1808.63673 -3699.42420 0.00000 -2562.34413 0.00000 DYNA PRESS> 0.00000 -1293.98334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 39600 79.20000 -3767.87626 2017.57047 -5785.44673 295.70049 DYNA PROP> 21.25422 -3751.37043 2076.60855 16.50584 1940.97501 DYNA INTERN> 680.29820 951.40583 0.00000 362.01625 291.23805 DYNA EXTERN> -1808.63673 -3699.42420 0.00000 -2562.34413 0.00000 DYNA PRESS> 0.00000 -1293.98334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39600 UPDECI: Nonbond update at step 39620 UPDECI: Nonbond update at step 39640 UPDECI: Nonbond update at step 39660 UPDECI: Nonbond update at step 39680 DYNA> 39700 79.40000 -3770.45349 2085.72801 -5856.18150 305.68984 DYNA PROP> 20.96139 -3748.46292 2142.63385 21.99056 2736.45416 DYNA INTERN> 663.63698 920.17144 0.00000 369.84276 284.01659 DYNA EXTERN> -1846.35958 -3658.73837 0.00000 -2588.75132 0.00000 DYNA PRESS> 0.00000 -1824.30277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39700 UPDECI: Nonbond update at step 39720 UPDECI: Nonbond update at step 39740 UPDECI: Nonbond update at step 39760 UPDECI: Nonbond update at step 39780 DYNA> 39800 79.60000 -3768.24584 2014.61715 -5782.86298 295.26765 DYNA PROP> 21.38393 -3748.82492 2073.97600 19.42091 3304.07855 DYNA INTERN> 677.38089 961.79596 0.00000 381.79242 302.12638 DYNA EXTERN> -1831.55516 -3688.22006 0.00000 -2586.18342 0.00000 DYNA PRESS> 0.00000 -2202.71903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 39800 79.60000 -3768.24584 2014.61715 -5782.86298 295.26765 DYNA PROP> 21.38393 -3747.56839 2073.97600 20.67744 3304.07855 DYNA INTERN> 677.38089 961.79596 0.00000 381.79242 302.12638 DYNA EXTERN> -1831.55516 -3688.22006 0.00000 -2586.18342 0.00000 DYNA PRESS> 0.00000 -2202.71903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39800 UPDECI: Nonbond update at step 39820 UPDECI: Nonbond update at step 39840 UPDECI: Nonbond update at step 39860 UPDECI: Nonbond update at step 39880 DYNA> 39900 79.80000 -3765.43023 2010.36380 -5775.79403 294.64427 DYNA PROP> 21.81115 -3748.03478 2071.45701 17.39545 2766.18680 DYNA INTERN> 681.18980 953.93403 0.00000 362.50092 301.81191 DYNA EXTERN> -1817.15666 -3687.08536 0.00000 -2570.98868 0.00000 DYNA PRESS> 0.00000 -1844.12453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 39900 UPDECI: Nonbond update at step 39920 UPDECI: Nonbond update at step 39940 UPDECI: Nonbond update at step 39960 UPDECI: Nonbond update at step 39980 DYNA> 40000 80.00000 -3767.16537 2042.12047 -5809.28584 299.29861 DYNA PROP> 21.32309 -3747.58545 2101.41298 19.57992 3010.38239 DYNA INTERN> 666.90158 927.64273 0.00000 371.31378 307.10974 DYNA EXTERN> -1797.65177 -3714.91949 0.00000 -2569.68241 0.00000 DYNA PRESS> 0.00000 -2006.92160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 80.00000 -3766.80882 2019.24878 -5786.05760 295.94647 AVER PROP> 21.28181 -3747.19256 2078.09871 19.61625 2109.52783 AVER INTERN> 668.77505 944.94810 0.00000 378.95143 301.08534 AVER EXTERN> -1832.96617 -3681.77962 0.00000 -2565.07173 0.00000 AVER PRESS> 0.00000 -1406.35189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 80.00000 1.37192 24.13221 24.79115 3.53688 FLUC PROP> 0.20745 0.86461 23.50748 1.08854 665.50723 FLUC INTERN> 17.64525 20.39690 0.00000 12.70369 13.20172 FLUC EXTERN> 20.56676 16.65493 0.00000 14.24211 0.00000 FLUC PRESS> 0.00000 443.67148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.21884195E-03 -2.21884195E-03 E AT STEP 0 : -3746.0820 -3746.0820 CORR. COEFFICIENT : -0.74082379 -0.74082379 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 40000 80.00000 -3767.16537 2042.12047 -5809.28584 299.29861 DYNA PROP> 21.32309 -3749.37133 2101.41298 17.79404 3010.38239 DYNA INTERN> 666.90158 927.64273 0.00000 371.31378 307.10974 DYNA EXTERN> -1797.65177 -3714.91949 0.00000 -2569.68241 0.00000 DYNA PRESS> 0.00000 -2006.92160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40000 UPDECI: Nonbond update at step 40020 UPDECI: Nonbond update at step 40040 UPDECI: Nonbond update at step 40060 UPDECI: Nonbond update at step 40080 DYNA> 40100 80.20000 -3765.75395 1982.59851 -5748.35246 290.57491 DYNA PROP> 21.61929 -3746.93321 2043.43783 18.82075 2284.81440 DYNA INTERN> 672.96456 959.66257 0.00000 395.71680 320.91540 DYNA EXTERN> -1810.11894 -3717.71313 0.00000 -2569.77971 0.00000 DYNA PRESS> 0.00000 -1523.20960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40100 UPDECI: Nonbond update at step 40120 UPDECI: Nonbond update at step 40140 UPDECI: Nonbond update at step 40160 UPDECI: Nonbond update at step 40180 DYNA> 40200 80.40000 -3766.72611 2051.02750 -5817.75361 300.60404 DYNA PROP> 21.25718 -3746.41225 2110.36881 20.31387 1158.33586 DYNA INTERN> 668.15605 955.32663 0.00000 384.30653 276.73527 DYNA EXTERN> -1838.53226 -3700.43524 0.00000 -2563.31060 0.00000 DYNA PRESS> 0.00000 -772.22390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 40200 80.40000 -3766.72611 2051.02750 -5817.75361 300.60404 DYNA PROP> 21.25718 -3745.18256 2110.36881 21.54355 1158.33586 DYNA INTERN> 668.15605 955.32663 0.00000 384.30653 276.73527 DYNA EXTERN> -1838.53226 -3700.43524 0.00000 -2563.31060 0.00000 DYNA PRESS> 0.00000 -772.22390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40200 UPDECI: Nonbond update at step 40220 UPDECI: Nonbond update at step 40240 UPDECI: Nonbond update at step 40260 UPDECI: Nonbond update at step 40280 DYNA> 40300 80.60000 -3767.35411 2043.87508 -5811.22918 299.55577 DYNA PROP> 21.23513 -3745.65079 2101.69727 21.70332 1437.04440 DYNA INTERN> 661.61246 932.28901 0.00000 370.59193 298.82178 DYNA EXTERN> -1807.04496 -3715.72601 0.00000 -2551.77338 0.00000 DYNA PRESS> 0.00000 -958.02960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40300 UPDECI: Nonbond update at step 40320 UPDECI: Nonbond update at step 40340 UPDECI: Nonbond update at step 40360 UPDECI: Nonbond update at step 40380 DYNA> 40400 80.80000 -3765.16659 2056.16664 -5821.33323 301.35725 DYNA PROP> 21.23760 -3744.71457 2114.78660 20.45202 2491.06938 DYNA INTERN> 664.77996 916.97986 0.00000 368.51041 332.97905 DYNA EXTERN> -1870.26639 -3697.42572 0.00000 -2536.89039 0.00000 DYNA PRESS> 0.00000 -1660.71292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 40400 80.80000 -3765.16659 2056.16664 -5821.33323 301.35725 DYNA PROP> 21.23760 -3745.78117 2114.78660 19.38542 2491.06938 DYNA INTERN> 664.77996 916.97986 0.00000 368.51041 332.97905 DYNA EXTERN> -1870.26639 -3697.42572 0.00000 -2536.89039 0.00000 DYNA PRESS> 0.00000 -1660.71292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40400 UPDECI: Nonbond update at step 40420 UPDECI: Nonbond update at step 40440 UPDECI: Nonbond update at step 40460 UPDECI: Nonbond update at step 40480 DYNA> 40500 81.00000 -3762.37050 2020.85411 -5783.22462 296.18175 DYNA PROP> 21.55818 -3743.33847 2081.20671 19.03204 966.37297 DYNA INTERN> 663.99238 949.74644 0.00000 365.44198 327.95601 DYNA EXTERN> -1863.27416 -3719.66077 0.00000 -2507.42650 0.00000 DYNA PRESS> 0.00000 -644.24865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40500 UPDECI: Nonbond update at step 40520 UPDECI: Nonbond update at step 40540 UPDECI: Nonbond update at step 40560 UPDECI: Nonbond update at step 40580 DYNA> 40600 81.20000 -3762.11907 2029.90958 -5792.02865 297.50895 DYNA PROP> 21.43485 -3742.02615 2089.28880 20.09292 738.63639 DYNA INTERN> 664.16247 921.82590 0.00000 361.05890 307.52446 DYNA EXTERN> -1825.67169 -3727.42168 0.00000 -2493.50700 0.00000 DYNA PRESS> 0.00000 -492.42426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 40600 81.20000 -3762.11907 2029.90958 -5792.02865 297.50895 DYNA PROP> 21.43485 -3747.44894 2089.28880 14.67013 738.63639 DYNA INTERN> 664.16247 921.82590 0.00000 361.05890 307.52446 DYNA EXTERN> -1825.67169 -3727.42168 0.00000 -2493.50700 0.00000 DYNA PRESS> 0.00000 -492.42426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40600 UPDECI: Nonbond update at step 40620 UPDECI: Nonbond update at step 40640 UPDECI: Nonbond update at step 40660 UPDECI: Nonbond update at step 40680 DYNA> 40700 81.40000 -3761.58946 2041.63174 -5803.22120 299.22698 DYNA PROP> 21.33355 -3742.43133 2101.06293 19.15813 681.71714 DYNA INTERN> 631.41162 957.45277 0.00000 387.66587 315.31475 DYNA EXTERN> -1838.76812 -3732.84504 0.00000 -2523.45305 0.00000 DYNA PRESS> 0.00000 -454.47809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40700 UPDECI: Nonbond update at step 40720 UPDECI: Nonbond update at step 40740 UPDECI: Nonbond update at step 40760 UPDECI: Nonbond update at step 40780 DYNA> 40800 81.60000 -3764.45914 2011.04903 -5775.50818 294.74469 DYNA PROP> 21.22141 -3742.98618 2068.46157 21.47297 696.94907 DYNA INTERN> 663.64990 918.80870 0.00000 385.68057 331.57882 DYNA EXTERN> -1841.10564 -3699.07129 0.00000 -2535.04924 0.00000 DYNA PRESS> 0.00000 -464.63271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 40800 81.60000 -3764.45914 2011.04903 -5775.50818 294.74469 DYNA PROP> 21.22141 -3749.44200 2068.46157 15.01715 696.94907 DYNA INTERN> 663.64990 918.80870 0.00000 385.68057 331.57882 DYNA EXTERN> -1841.10564 -3699.07129 0.00000 -2535.04924 0.00000 DYNA PRESS> 0.00000 -464.63271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40800 UPDECI: Nonbond update at step 40820 UPDECI: Nonbond update at step 40840 UPDECI: Nonbond update at step 40860 UPDECI: Nonbond update at step 40880 DYNA> 40900 81.80000 -3765.52966 2025.80274 -5791.33240 296.90704 DYNA PROP> 21.25048 -3743.95139 2083.52120 21.57826 2578.49247 DYNA INTERN> 674.83106 926.61263 0.00000 377.53038 308.05026 DYNA EXTERN> -1861.49678 -3670.68525 0.00000 -2546.17469 0.00000 DYNA PRESS> 0.00000 -1718.99498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40900 UPDECI: Nonbond update at step 40920 UPDECI: Nonbond update at step 40940 UPDECI: Nonbond update at step 40960 UPDECI: Nonbond update at step 40980 DYNA> 41000 82.00000 -3763.92974 2035.65652 -5799.58626 298.35123 DYNA PROP> 21.41221 -3744.11574 2094.54368 19.81401 1309.37686 DYNA INTERN> 655.37465 962.28212 0.00000 370.88301 305.13171 DYNA EXTERN> -1852.04439 -3701.77996 0.00000 -2539.43341 0.00000 DYNA PRESS> 0.00000 -872.91791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 82.00000 -3764.28313 2030.13273 -5794.41585 297.54165 AVER PROP> 21.42385 -3744.46999 2089.57038 19.81313 2023.99666 AVER INTERN> 671.56505 941.15288 0.00000 374.88708 306.94743 AVER EXTERN> -1852.16936 -3696.59510 0.00000 -2540.20384 0.00000 AVER PRESS> 0.00000 -1349.33111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 82.00000 2.02236 24.73263 25.33171 3.62488 FLUC PROP> 0.21258 1.68204 24.05357 1.19404 730.44100 FLUC INTERN> 16.64807 19.05122 0.00000 13.88407 12.52534 FLUC EXTERN> 24.30583 21.02758 0.00000 22.03078 0.00000 FLUC PRESS> 0.00000 486.96067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.31676376E-03 4.31676376E-03 E AT STEP 0 : -3746.6305 -3746.6305 CORR. COEFFICIENT : 0.74085030 0.74085030 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 41000 82.00000 -3763.92974 2035.65652 -5799.58626 298.35123 DYNA PROP> 21.41221 -3741.69716 2094.54368 22.23258 1309.37686 DYNA INTERN> 655.37465 962.28212 0.00000 370.88301 305.13171 DYNA EXTERN> -1852.04439 -3701.77996 0.00000 -2539.43341 0.00000 DYNA PRESS> 0.00000 -872.91791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41000 UPDECI: Nonbond update at step 41020 UPDECI: Nonbond update at step 41040 UPDECI: Nonbond update at step 41060 UPDECI: Nonbond update at step 41080 DYNA> 41100 82.20000 -3765.21745 2070.44259 -5835.66004 303.44957 DYNA PROP> 21.09803 -3744.50111 2128.11635 20.71635 2122.98260 DYNA INTERN> 677.79947 921.75199 0.00000 364.97287 292.17439 DYNA EXTERN> -1846.07861 -3703.26333 0.00000 -2543.01683 0.00000 DYNA PRESS> 0.00000 -1415.32174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41100 UPDECI: Nonbond update at step 41120 UPDECI: Nonbond update at step 41140 UPDECI: Nonbond update at step 41160 UPDECI: Nonbond update at step 41180 DYNA> 41200 82.40000 -3764.55625 2026.04979 -5790.60604 296.94325 DYNA PROP> 21.15534 -3744.87315 2084.09595 19.68310 167.34855 DYNA INTERN> 650.49625 954.05342 0.00000 371.61051 310.26267 DYNA EXTERN> -1831.07418 -3711.68594 0.00000 -2534.26877 0.00000 DYNA PRESS> 0.00000 -111.56570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 41200 82.40000 -3764.55625 2026.04979 -5790.60604 296.94325 DYNA PROP> 21.15534 -3744.92551 2084.09595 19.63074 167.34855 DYNA INTERN> 650.49625 954.05342 0.00000 371.61051 310.26267 DYNA EXTERN> -1831.07418 -3711.68594 0.00000 -2534.26877 0.00000 DYNA PRESS> 0.00000 -111.56570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41200 UPDECI: Nonbond update at step 41220 UPDECI: Nonbond update at step 41240 UPDECI: Nonbond update at step 41260 UPDECI: Nonbond update at step 41280 DYNA> 41300 82.60000 -3763.57569 2042.83167 -5806.40736 299.40284 DYNA PROP> 21.40689 -3744.85667 2101.10204 18.71901 2743.26042 DYNA INTERN> 672.37997 894.53485 0.00000 374.31181 301.92397 DYNA EXTERN> -1827.06289 -3672.86957 0.00000 -2549.62551 0.00000 DYNA PRESS> 0.00000 -1828.84028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41300 UPDECI: Nonbond update at step 41320 UPDECI: Nonbond update at step 41340 UPDECI: Nonbond update at step 41360 UPDECI: Nonbond update at step 41380 DYNA> 41400 82.80000 -3765.39354 2071.86194 -5837.25549 303.65760 DYNA PROP> 21.07430 -3744.32597 2128.61760 21.06757 1990.29650 DYNA INTERN> 636.35921 925.46781 0.00000 390.99840 302.99715 DYNA EXTERN> -1849.23547 -3691.34241 0.00000 -2552.50017 0.00000 DYNA PRESS> 0.00000 -1326.86433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 41400 82.80000 -3765.39354 2071.86194 -5837.25549 303.65760 DYNA PROP> 21.07430 -3743.94199 2128.61760 21.45155 1990.29650 DYNA INTERN> 636.35921 925.46781 0.00000 390.99840 302.99715 DYNA EXTERN> -1849.23547 -3691.34241 0.00000 -2552.50017 0.00000 DYNA PRESS> 0.00000 -1326.86433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41400 UPDECI: Nonbond update at step 41420 UPDECI: Nonbond update at step 41440 UPDECI: Nonbond update at step 41460 UPDECI: Nonbond update at step 41480 DYNA> 41500 83.00000 -3765.04462 2045.84907 -5810.89369 299.84508 DYNA PROP> 21.08657 -3744.74847 2103.37683 20.29615 1938.40874 DYNA INTERN> 637.36790 930.58812 0.00000 354.65043 322.51593 DYNA EXTERN> -1834.15405 -3659.70942 0.00000 -2562.15259 0.00000 DYNA PRESS> 0.00000 -1292.27249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41500 UPDECI: Nonbond update at step 41520 UPDECI: Nonbond update at step 41540 UPDECI: Nonbond update at step 41560 UPDECI: Nonbond update at step 41580 DYNA> 41600 83.20000 -3764.42562 2023.97885 -5788.40446 296.63972 DYNA PROP> 20.99076 -3745.02584 2081.17199 19.39978 2145.25035 DYNA INTERN> 630.99414 943.85371 0.00000 381.92606 301.24677 DYNA EXTERN> -1805.90522 -3681.77915 0.00000 -2558.74077 0.00000 DYNA PRESS> 0.00000 -1430.16690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 41600 83.20000 -3764.42562 2023.97885 -5788.40446 296.63972 DYNA PROP> 20.99076 -3749.41768 2081.17199 15.00794 2145.25035 DYNA INTERN> 630.99414 943.85371 0.00000 381.92606 301.24677 DYNA EXTERN> -1805.90522 -3681.77915 0.00000 -2558.74077 0.00000 DYNA PRESS> 0.00000 -1430.16690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41600 UPDECI: Nonbond update at step 41620 UPDECI: Nonbond update at step 41640 UPDECI: Nonbond update at step 41660 UPDECI: Nonbond update at step 41680 DYNA> 41700 83.40000 -3760.96715 2005.79265 -5766.75979 293.97430 DYNA PROP> 21.95701 -3744.97106 2067.33863 15.99608 2422.47307 DYNA INTERN> 702.68139 944.80081 0.00000 362.22804 284.77245 DYNA EXTERN> -1823.02311 -3674.19019 0.00000 -2564.02918 0.00000 DYNA PRESS> 0.00000 -1614.98205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41700 UPDECI: Nonbond update at step 41720 UPDECI: Nonbond update at step 41740 UPDECI: Nonbond update at step 41760 UPDECI: Nonbond update at step 41780 DYNA> 41800 83.60000 -3763.99646 1999.37175 -5763.36821 293.03324 DYNA PROP> 21.35740 -3745.74045 2059.05662 18.25601 2287.61116 DYNA INTERN> 663.42469 983.88082 0.00000 379.62590 313.60209 DYNA EXTERN> -1877.07257 -3654.85709 0.00000 -2571.97204 0.00000 DYNA PRESS> 0.00000 -1525.07411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 41800 83.60000 -3763.99646 1999.37175 -5763.36821 293.03324 DYNA PROP> 21.35740 -3743.96739 2059.05662 20.02907 2287.61116 DYNA INTERN> 663.42469 983.88082 0.00000 379.62590 313.60209 DYNA EXTERN> -1877.07257 -3654.85709 0.00000 -2571.97204 0.00000 DYNA PRESS> 0.00000 -1525.07411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41800 UPDECI: Nonbond update at step 41820 UPDECI: Nonbond update at step 41840 UPDECI: Nonbond update at step 41860 UPDECI: Nonbond update at step 41880 DYNA> 41900 83.80000 -3765.30742 2052.77509 -5818.08251 300.86018 DYNA PROP> 21.11543 -3745.81953 2110.53947 19.48788 3099.78579 DYNA INTERN> 659.92217 932.30979 0.00000 384.80592 299.93692 DYNA EXTERN> -1852.39900 -3677.31107 0.00000 -2565.34724 0.00000 DYNA PRESS> 0.00000 -2066.52386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 41900 UPDECI: Nonbond update at step 41920 UPDECI: Nonbond update at step 41940 UPDECI: Nonbond update at step 41960 UPDECI: Nonbond update at step 41980 DYNA> 42000 84.00000 -3762.86250 2024.37709 -5787.23959 296.69809 DYNA PROP> 21.51147 -3745.04735 2083.71048 17.81515 3811.74757 DYNA INTERN> 690.71586 935.19837 0.00000 382.35880 308.95235 DYNA EXTERN> -1891.93113 -3648.00420 0.00000 -2564.52964 0.00000 DYNA PRESS> 0.00000 -2541.16504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 84.00000 -3764.25869 2028.00251 -5792.26120 297.22944 AVER PROP> 21.19072 -3744.87906 2086.14436 19.37964 2100.52711 AVER INTERN> 663.04108 941.48027 0.00000 372.81975 305.03899 AVER EXTERN> -1845.87777 -3673.59128 0.00000 -2555.17225 0.00000 AVER PRESS> 0.00000 -1400.35141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 84.00000 1.19089 25.56328 26.24630 3.74662 FLUC PROP> 0.22664 0.45923 24.94374 1.21583 829.84931 FLUC INTERN> 18.49068 21.92548 0.00000 14.32483 11.42799 FLUC EXTERN> 20.70973 16.94429 0.00000 10.96198 0.00000 FLUC PRESS> 0.00000 553.23287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.04875318E-03 -1.04875318E-03 E AT STEP 0 : -3744.3542 -3744.3542 CORR. COEFFICIENT : -0.65925710 -0.65925710 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 42000 84.00000 -3762.86250 2024.37709 -5787.23959 296.69809 DYNA PROP> 21.51147 -3741.90439 2083.71048 20.95811 3811.74757 DYNA INTERN> 690.71586 935.19837 0.00000 382.35880 308.95235 DYNA EXTERN> -1891.93113 -3648.00420 0.00000 -2564.52964 0.00000 DYNA PRESS> 0.00000 -2541.16504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42000 UPDECI: Nonbond update at step 42020 UPDECI: Nonbond update at step 42040 UPDECI: Nonbond update at step 42060 UPDECI: Nonbond update at step 42080 DYNA> 42100 84.20000 -3762.27256 2006.34365 -5768.61621 294.05506 DYNA PROP> 21.37997 -3744.05415 2065.45487 18.21841 2203.38444 DYNA INTERN> 676.64686 948.19707 0.00000 371.41342 304.42924 DYNA EXTERN> -1859.84586 -3653.18452 0.00000 -2556.27242 0.00000 DYNA PRESS> 0.00000 -1468.92296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42100 UPDECI: Nonbond update at step 42120 UPDECI: Nonbond update at step 42140 UPDECI: Nonbond update at step 42160 UPDECI: Nonbond update at step 42180 DYNA> 42200 84.40000 -3760.26838 1985.83561 -5746.10399 291.04935 DYNA PROP> 21.88086 -3744.09478 2047.44615 16.17360 1627.53083 DYNA INTERN> 691.13228 976.49781 0.00000 385.13775 283.19971 DYNA EXTERN> -1845.74704 -3691.18079 0.00000 -2545.14371 0.00000 DYNA PRESS> 0.00000 -1085.02056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 42200 84.40000 -3760.26838 1985.83561 -5746.10399 291.04935 DYNA PROP> 21.88086 -3740.05417 2047.44615 20.21421 1627.53083 DYNA INTERN> 691.13228 976.49781 0.00000 385.13775 283.19971 DYNA EXTERN> -1845.74704 -3691.18079 0.00000 -2545.14371 0.00000 DYNA PRESS> 0.00000 -1085.02056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42200 UPDECI: Nonbond update at step 42220 UPDECI: Nonbond update at step 42240 UPDECI: Nonbond update at step 42260 UPDECI: Nonbond update at step 42280 DYNA> 42300 84.60000 -3765.43752 2079.81242 -5845.24994 304.82284 DYNA PROP> 21.04736 -3743.86601 2136.75451 21.57151 1876.82667 DYNA INTERN> 652.28716 908.67468 0.00000 379.98194 323.77275 DYNA EXTERN> -1830.05559 -3735.45941 0.00000 -2544.45147 0.00000 DYNA PRESS> 0.00000 -1251.21778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42300 UPDECI: Nonbond update at step 42320 UPDECI: Nonbond update at step 42340 UPDECI: Nonbond update at step 42360 UPDECI: Nonbond update at step 42380 DYNA> 42400 84.80000 -3760.91964 2014.77110 -5775.69074 295.29021 DYNA PROP> 21.62794 -3742.89511 2075.13211 18.02453 2484.04415 DYNA INTERN> 688.15763 952.11455 0.00000 387.87179 285.46042 DYNA EXTERN> -1851.96571 -3690.86784 0.00000 -2546.46156 0.00000 DYNA PRESS> 0.00000 -1656.02944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 42400 84.80000 -3760.91964 2014.77110 -5775.69074 295.29021 DYNA PROP> 21.62794 -3744.19141 2075.13211 16.72823 2484.04415 DYNA INTERN> 688.15763 952.11455 0.00000 387.87179 285.46042 DYNA EXTERN> -1851.96571 -3690.86784 0.00000 -2546.46156 0.00000 DYNA PRESS> 0.00000 -1656.02944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42400 UPDECI: Nonbond update at step 42420 UPDECI: Nonbond update at step 42440 UPDECI: Nonbond update at step 42460 UPDECI: Nonbond update at step 42480 DYNA> 42500 85.00000 -3760.83041 2035.25012 -5796.08053 298.29167 DYNA PROP> 21.58553 -3742.50272 2095.55132 18.32769 2904.64265 DYNA INTERN> 694.36465 944.65130 0.00000 387.86820 295.79172 DYNA EXTERN> -1865.05269 -3694.22611 0.00000 -2559.47760 0.00000 DYNA PRESS> 0.00000 -1936.42844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42500 UPDECI: Nonbond update at step 42520 UPDECI: Nonbond update at step 42540 UPDECI: Nonbond update at step 42560 UPDECI: Nonbond update at step 42580 DYNA> 42600 85.20000 -3760.66012 1983.78358 -5744.44370 290.74860 DYNA PROP> 21.75358 -3742.87050 2044.64560 17.78962 2463.16905 DYNA INTERN> 705.15802 934.31184 0.00000 409.14431 317.96121 DYNA EXTERN> -1870.71809 -3684.65495 0.00000 -2555.64605 0.00000 DYNA PRESS> 0.00000 -1642.11270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 42600 85.20000 -3760.66012 1983.78358 -5744.44370 290.74860 DYNA PROP> 21.75358 -3741.88820 2044.64560 18.77192 2463.16905 DYNA INTERN> 705.15802 934.31184 0.00000 409.14431 317.96121 DYNA EXTERN> -1870.71809 -3684.65495 0.00000 -2555.64605 0.00000 DYNA PRESS> 0.00000 -1642.11270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42600 UPDECI: Nonbond update at step 42620 UPDECI: Nonbond update at step 42640 UPDECI: Nonbond update at step 42660 UPDECI: Nonbond update at step 42680 DYNA> 42700 85.40000 -3762.77084 2073.52003 -5836.29086 303.90061 DYNA PROP> 21.29511 -3742.34753 2132.20775 20.42331 1179.59720 DYNA INTERN> 659.35431 933.05150 0.00000 380.62402 290.74400 DYNA EXTERN> -1869.09985 -3679.59793 0.00000 -2551.36692 0.00000 DYNA PRESS> 0.00000 -786.39814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42700 UPDECI: Nonbond update at step 42720 UPDECI: Nonbond update at step 42740 UPDECI: Nonbond update at step 42760 UPDECI: Nonbond update at step 42780 DYNA> 42800 85.60000 -3762.49744 2026.19418 -5788.69162 296.96441 DYNA PROP> 21.56648 -3742.90584 2085.74687 19.59160 3330.99067 DYNA INTERN> 681.03026 962.15807 0.00000 371.00837 288.17110 DYNA EXTERN> -1858.74454 -3690.85961 0.00000 -2541.45528 0.00000 DYNA PRESS> 0.00000 -2220.66044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 42800 85.60000 -3762.49744 2026.19418 -5788.69162 296.96441 DYNA PROP> 21.56648 -3745.06649 2085.74687 17.43095 3330.99067 DYNA INTERN> 681.03026 962.15807 0.00000 371.00837 288.17110 DYNA EXTERN> -1858.74454 -3690.85961 0.00000 -2541.45528 0.00000 DYNA PRESS> 0.00000 -2220.66044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42800 UPDECI: Nonbond update at step 42820 UPDECI: Nonbond update at step 42840 UPDECI: Nonbond update at step 42860 UPDECI: Nonbond update at step 42880 DYNA> 42900 85.80000 -3761.48361 1999.55149 -5761.03510 293.05958 DYNA PROP> 21.92194 -3743.73079 2061.06107 17.75282 1336.25843 DYNA INTERN> 667.25457 964.79604 0.00000 386.30295 333.72348 DYNA EXTERN> -1897.10876 -3670.49020 0.00000 -2545.51316 0.00000 DYNA PRESS> 0.00000 -890.83895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 42900 UPDECI: Nonbond update at step 42920 UPDECI: Nonbond update at step 42940 UPDECI: Nonbond update at step 42960 UPDECI: Nonbond update at step 42980 DYNA> 43000 86.00000 -3765.19225 2054.32098 -5819.51324 301.08675 DYNA PROP> 21.29177 -3743.83386 2112.61623 21.35839 2437.16242 DYNA INTERN> 690.07671 915.73412 0.00000 363.93974 300.02244 DYNA EXTERN> -1860.65139 -3675.52094 0.00000 -2553.11391 0.00000 DYNA PRESS> 0.00000 -1624.77495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 86.00000 -3762.93733 2034.09069 -5797.02802 298.12174 AVER PROP> 21.37293 -3743.26448 2093.11125 19.67285 2098.34349 AVER INTERN> 671.15211 939.44021 0.00000 382.66928 305.11433 AVER EXTERN> -1857.58177 -3687.65970 0.00000 -2550.16248 0.00000 AVER PRESS> 0.00000 -1398.89566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 86.00000 1.39032 25.49178 26.26957 3.73614 FLUC PROP> 0.26773 0.69127 24.68306 1.37078 819.82686 FLUC INTERN> 18.59322 20.33758 0.00000 14.91024 13.00685 FLUC EXTERN> 18.55261 23.01112 0.00000 5.22311 0.00000 FLUC PRESS> 0.00000 546.55124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08605594E-03 1.08605594E-03 E AT STEP 0 : -3743.8080 -3743.8080 CORR. COEFFICIENT : 0.45353477 0.45353477 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 43000 86.00000 -3765.19225 2054.32098 -5819.51324 301.08675 DYNA PROP> 21.29177 -3749.94874 2112.61623 15.24351 2437.16242 DYNA INTERN> 690.07671 915.73412 0.00000 363.93974 300.02244 DYNA EXTERN> -1860.65139 -3675.52094 0.00000 -2553.11391 0.00000 DYNA PRESS> 0.00000 -1624.77495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43000 UPDECI: Nonbond update at step 43020 UPDECI: Nonbond update at step 43040 UPDECI: Nonbond update at step 43060 UPDECI: Nonbond update at step 43080 DYNA> 43100 86.20000 -3763.99234 2049.09985 -5813.09220 300.32152 DYNA PROP> 21.28927 -3743.25890 2107.96077 20.73344 2143.41205 DYNA INTERN> 666.55549 951.04533 0.00000 368.41344 299.23852 DYNA EXTERN> -1867.28557 -3679.04173 0.00000 -2552.01769 0.00000 DYNA PRESS> 0.00000 -1428.94136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43100 UPDECI: Nonbond update at step 43120 UPDECI: Nonbond update at step 43140 UPDECI: Nonbond update at step 43160 UPDECI: Nonbond update at step 43180 DYNA> 43200 86.40000 -3763.11755 2035.70494 -5798.82248 298.35833 DYNA PROP> 21.47846 -3743.08809 2094.98579 20.02946 1393.48608 DYNA INTERN> 676.05527 899.04995 0.00000 406.58708 291.15349 DYNA EXTERN> -1842.77489 -3689.08816 0.00000 -2539.80522 0.00000 DYNA PRESS> 0.00000 -928.99072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 43200 86.40000 -3763.11755 2035.70494 -5798.82248 298.35833 DYNA PROP> 21.47846 -3748.92427 2094.98579 14.19328 1393.48608 DYNA INTERN> 676.05527 899.04995 0.00000 406.58708 291.15349 DYNA EXTERN> -1842.77489 -3689.08816 0.00000 -2539.80522 0.00000 DYNA PRESS> 0.00000 -928.99072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43200 UPDECI: Nonbond update at step 43220 UPDECI: Nonbond update at step 43240 UPDECI: Nonbond update at step 43260 UPDECI: Nonbond update at step 43280 DYNA> 43300 86.60000 -3762.04059 2035.24816 -5797.28875 298.29138 DYNA PROP> 21.75148 -3742.63295 2094.99379 19.40764 3212.67104 DYNA INTERN> 704.61379 939.31429 0.00000 367.51242 304.92166 DYNA EXTERN> -1864.12353 -3692.97748 0.00000 -2556.54988 0.00000 DYNA PRESS> 0.00000 -2141.78070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43300 UPDECI: Nonbond update at step 43320 UPDECI: Nonbond update at step 43340 UPDECI: Nonbond update at step 43360 UPDECI: Nonbond update at step 43380 DYNA> 43400 86.80000 -3762.20456 2044.98454 -5807.18911 299.71837 DYNA PROP> 21.33661 -3742.05909 2104.03505 20.14547 2835.42812 DYNA INTERN> 685.05905 913.24758 0.00000 394.19191 314.99748 DYNA EXTERN> -1834.22915 -3726.82347 0.00000 -2553.63252 0.00000 DYNA PRESS> 0.00000 -1890.28542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 43400 86.80000 -3762.20456 2044.98454 -5807.18911 299.71837 DYNA PROP> 21.33661 -3746.33356 2104.03505 15.87100 2835.42812 DYNA INTERN> 685.05905 913.24758 0.00000 394.19191 314.99748 DYNA EXTERN> -1834.22915 -3726.82347 0.00000 -2553.63252 0.00000 DYNA PRESS> 0.00000 -1890.28542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43400 UPDECI: Nonbond update at step 43420 UPDECI: Nonbond update at step 43440 UPDECI: Nonbond update at step 43460 UPDECI: Nonbond update at step 43480 DYNA> 43500 87.00000 -3762.49469 2049.54303 -5812.03772 300.38648 DYNA PROP> 21.36893 -3742.01203 2108.83409 20.48266 2441.75388 DYNA INTERN> 669.79374 952.66016 0.00000 390.90968 291.03537 DYNA EXTERN> -1875.88917 -3696.95754 0.00000 -2543.58995 0.00000 DYNA PRESS> 0.00000 -1627.83592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43500 UPDECI: Nonbond update at step 43520 UPDECI: Nonbond update at step 43540 UPDECI: Nonbond update at step 43560 UPDECI: Nonbond update at step 43580 DYNA> 43600 87.20000 -3761.62213 2059.88870 -5821.51083 301.90277 DYNA PROP> 21.43399 -3741.82938 2119.28410 19.79276 1271.44829 DYNA INTERN> 639.26619 918.52813 0.00000 410.07374 303.73050 DYNA EXTERN> -1838.98603 -3718.67137 0.00000 -2535.45200 0.00000 DYNA PRESS> 0.00000 -847.63220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 43600 87.20000 -3761.62213 2059.88870 -5821.51083 301.90277 DYNA PROP> 21.43399 -3736.87661 2119.28410 24.74552 1271.44829 DYNA INTERN> 639.26619 918.52813 0.00000 410.07374 303.73050 DYNA EXTERN> -1838.98603 -3718.67137 0.00000 -2535.45200 0.00000 DYNA PRESS> 0.00000 -847.63220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43600 UPDECI: Nonbond update at step 43620 UPDECI: Nonbond update at step 43640 UPDECI: Nonbond update at step 43660 UPDECI: Nonbond update at step 43680 DYNA> 43700 87.40000 -3762.02934 2047.62148 -5809.65082 300.10485 DYNA PROP> 21.45616 -3741.86614 2106.77837 20.16321 618.92779 DYNA INTERN> 696.29744 930.15774 0.00000 369.23279 297.08923 DYNA EXTERN> -1844.30714 -3739.68471 0.00000 -2518.43617 0.00000 DYNA PRESS> 0.00000 -412.61853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43700 UPDECI: Nonbond update at step 43720 UPDECI: Nonbond update at step 43740 UPDECI: Nonbond update at step 43760 UPDECI: Nonbond update at step 43780 DYNA> 43800 87.60000 -3762.34521 2054.60441 -5816.94963 301.12829 DYNA PROP> 21.36677 -3741.96254 2113.71009 20.38268 3081.86773 DYNA INTERN> 680.29298 936.80882 0.00000 356.98062 309.79093 DYNA EXTERN> -1843.42275 -3717.54497 0.00000 -2539.85525 0.00000 DYNA PRESS> 0.00000 -2054.57849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 43800 87.60000 -3762.34521 2054.60441 -5816.94963 301.12829 DYNA PROP> 21.36677 -3739.52752 2113.71009 22.81770 3081.86773 DYNA INTERN> 680.29298 936.80882 0.00000 356.98062 309.79093 DYNA EXTERN> -1843.42275 -3717.54497 0.00000 -2539.85525 0.00000 DYNA PRESS> 0.00000 -2054.57849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43800 UPDECI: Nonbond update at step 43820 UPDECI: Nonbond update at step 43840 UPDECI: Nonbond update at step 43860 UPDECI: Nonbond update at step 43880 DYNA> 43900 87.80000 -3761.73015 1997.19625 -5758.92640 292.71439 DYNA PROP> 21.57264 -3742.17207 2057.24642 19.55808 3811.36328 DYNA INTERN> 676.40203 991.11626 0.00000 385.61577 314.46389 DYNA EXTERN> -1879.22608 -3674.83084 0.00000 -2572.46743 0.00000 DYNA PRESS> 0.00000 -2540.90885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 43900 UPDECI: Nonbond update at step 43920 UPDECI: Nonbond update at step 43940 UPDECI: Nonbond update at step 43960 UPDECI: Nonbond update at step 43980 DYNA> 44000 88.00000 -3761.64541 2048.57215 -5810.21756 300.24418 DYNA PROP> 21.71265 -3741.78503 2108.77172 19.86038 2287.95281 DYNA INTERN> 705.25857 931.93718 0.00000 382.08837 285.70023 DYNA EXTERN> -1857.18972 -3694.50024 0.00000 -2563.51195 0.00000 DYNA PRESS> 0.00000 -1525.30187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 88.00000 -3762.20623 2031.10765 -5793.31387 297.68454 AVER PROP> 21.48162 -3742.35562 2090.65782 19.85061 2050.83992 AVER INTERN> 675.03456 941.96083 0.00000 384.20611 304.58740 AVER EXTERN> -1853.63644 -3698.98464 0.00000 -2546.48169 0.00000 AVER PRESS> 0.00000 -1367.22661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 88.00000 1.24382 24.90400 25.54221 3.65000 FLUC PROP> 0.22307 0.63958 24.22237 1.18836 737.99759 FLUC INTERN> 18.04244 19.98108 0.00000 14.55926 12.15575 FLUC EXTERN> 17.23777 18.20013 0.00000 12.56741 0.00000 FLUC PRESS> 0.00000 491.99839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.85549427E-03 1.85549427E-03 E AT STEP 0 : -3743.2843 -3743.2843 CORR. COEFFICIENT : 0.83747736 0.83747736 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 44000 88.00000 -3761.64541 2048.57215 -5810.21756 300.24418 DYNA PROP> 21.71265 -3738.65772 2108.77172 22.98769 2287.95281 DYNA INTERN> 705.25857 931.93718 0.00000 382.08837 285.70023 DYNA EXTERN> -1857.18972 -3694.50024 0.00000 -2563.51195 0.00000 DYNA PRESS> 0.00000 -1525.30187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44000 UPDECI: Nonbond update at step 44020 UPDECI: Nonbond update at step 44040 UPDECI: Nonbond update at step 44060 UPDECI: Nonbond update at step 44080 DYNA> 44100 88.20000 -3761.99543 2036.11701 -5798.11244 298.41872 DYNA PROP> 21.44718 -3741.68192 2095.47806 20.31350 1186.80485 DYNA INTERN> 677.50695 965.89510 0.00000 381.55762 301.90343 DYNA EXTERN> -1851.80473 -3708.24332 0.00000 -2564.92748 0.00000 DYNA PRESS> 0.00000 -791.20323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44100 UPDECI: Nonbond update at step 44120 UPDECI: Nonbond update at step 44140 UPDECI: Nonbond update at step 44160 UPDECI: Nonbond update at step 44180 DYNA> 44200 88.40000 -3761.84749 2013.62252 -5775.47001 295.12187 DYNA PROP> 21.41520 -3741.18753 2072.47401 20.65996 2563.55892 DYNA INTERN> 678.82010 953.70436 0.00000 384.81406 299.61239 DYNA EXTERN> -1852.53125 -3681.50746 0.00000 -2558.38220 0.00000 DYNA PRESS> 0.00000 -1709.03928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 44200 88.40000 -3761.84749 2013.62252 -5775.47001 295.12187 DYNA PROP> 21.41520 -3743.93359 2072.47401 17.91389 2563.55892 DYNA INTERN> 678.82010 953.70436 0.00000 384.81406 299.61239 DYNA EXTERN> -1852.53125 -3681.50746 0.00000 -2558.38220 0.00000 DYNA PRESS> 0.00000 -1709.03928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44200 UPDECI: Nonbond update at step 44220 UPDECI: Nonbond update at step 44240 UPDECI: Nonbond update at step 44260 UPDECI: Nonbond update at step 44280 DYNA> 44300 88.60000 -3760.08880 2008.48065 -5768.56945 294.36827 DYNA PROP> 21.64531 -3742.23575 2069.65116 17.85305 2656.56319 DYNA INTERN> 694.85813 959.85903 0.00000 392.53605 304.89224 DYNA EXTERN> -1879.29488 -3670.91288 0.00000 -2570.50715 0.00000 DYNA PRESS> 0.00000 -1771.04213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44300 UPDECI: Nonbond update at step 44320 UPDECI: Nonbond update at step 44340 UPDECI: Nonbond update at step 44360 UPDECI: Nonbond update at step 44380 DYNA> 44400 88.80000 -3764.54761 2071.72608 -5836.27369 303.63768 DYNA PROP> 20.73673 -3742.29772 2128.45349 22.24989 731.92990 DYNA INTERN> 614.69957 961.43218 0.00000 389.29255 297.70835 DYNA EXTERN> -1844.17032 -3687.62363 0.00000 -2567.61241 0.00000 DYNA PRESS> 0.00000 -487.95327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 44400 88.80000 -3764.54761 2071.72608 -5836.27369 303.63768 DYNA PROP> 20.73673 -3738.56134 2128.45349 25.98627 731.92990 DYNA INTERN> 614.69957 961.43218 0.00000 389.29255 297.70835 DYNA EXTERN> -1844.17032 -3687.62363 0.00000 -2567.61241 0.00000 DYNA PRESS> 0.00000 -487.95327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44400 UPDECI: Nonbond update at step 44420 UPDECI: Nonbond update at step 44440 UPDECI: Nonbond update at step 44460 UPDECI: Nonbond update at step 44480 DYNA> 44500 89.00000 -3763.02742 2030.50946 -5793.53688 297.59687 DYNA PROP> 21.22949 -3742.07249 2088.26892 20.95493 2241.83401 DYNA INTERN> 672.09343 951.66134 0.00000 375.48270 286.84197 DYNA EXTERN> -1845.67625 -3688.21351 0.00000 -2545.72656 0.00000 DYNA PRESS> 0.00000 -1494.55601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44500 UPDECI: Nonbond update at step 44520 UPDECI: Nonbond update at step 44540 UPDECI: Nonbond update at step 44560 UPDECI: Nonbond update at step 44580 DYNA> 44600 89.20000 -3760.98254 2042.87626 -5803.85880 299.40938 DYNA PROP> 21.11268 -3740.90949 2100.78753 20.07305 -188.90437 DYNA INTERN> 660.09879 958.39297 0.00000 380.44017 303.65799 DYNA EXTERN> -1848.12333 -3715.75053 0.00000 -2542.57488 0.00000 DYNA PRESS> 0.00000 125.93625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 44600 89.20000 -3760.98254 2042.87626 -5803.85880 299.40938 DYNA PROP> 21.11268 -3746.96643 2100.78753 14.01611 -188.90437 DYNA INTERN> 660.09879 958.39297 0.00000 380.44017 303.65799 DYNA EXTERN> -1848.12333 -3715.75053 0.00000 -2542.57488 0.00000 DYNA PRESS> 0.00000 125.93625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44600 UPDECI: Nonbond update at step 44620 UPDECI: Nonbond update at step 44640 UPDECI: Nonbond update at step 44660 UPDECI: Nonbond update at step 44680 DYNA> 44700 89.40000 -3761.16451 2039.30200 -5800.46651 298.88552 DYNA PROP> 21.19287 -3740.83752 2097.54081 20.32699 1774.17604 DYNA INTERN> 681.66440 931.80387 0.00000 376.64920 292.82559 DYNA EXTERN> -1891.09788 -3651.51315 0.00000 -2540.79853 0.00000 DYNA PRESS> 0.00000 -1182.78403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44700 UPDECI: Nonbond update at step 44720 UPDECI: Nonbond update at step 44740 UPDECI: Nonbond update at step 44760 UPDECI: Nonbond update at step 44780 DYNA> 44800 89.60000 -3759.21735 1985.08959 -5744.30694 290.94001 DYNA PROP> 21.82941 -3742.02504 2046.31394 17.19231 2186.55548 DYNA INTERN> 680.98465 979.88833 0.00000 392.24794 306.76158 DYNA EXTERN> -1846.68613 -3708.82825 0.00000 -2548.67507 0.00000 DYNA PRESS> 0.00000 -1457.70365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 44800 89.60000 -3759.21735 1985.08959 -5744.30694 290.94001 DYNA PROP> 21.82941 -3741.84413 2046.31394 17.37322 2186.55548 DYNA INTERN> 680.98465 979.88833 0.00000 392.24794 306.76158 DYNA EXTERN> -1846.68613 -3708.82825 0.00000 -2548.67507 0.00000 DYNA PRESS> 0.00000 -1457.70365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44800 UPDECI: Nonbond update at step 44820 UPDECI: Nonbond update at step 44840 UPDECI: Nonbond update at step 44860 UPDECI: Nonbond update at step 44880 DYNA> 44900 89.80000 -3762.91169 2059.36081 -5822.27249 301.82540 DYNA PROP> 20.99050 -3741.81473 2117.00604 21.09696 3382.63477 DYNA INTERN> 661.85677 936.24440 0.00000 361.22684 321.75369 DYNA EXTERN> -1849.69036 -3690.70647 0.00000 -2562.95736 0.00000 DYNA PRESS> 0.00000 -2255.08985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 44900 UPDECI: Nonbond update at step 44920 UPDECI: Nonbond update at step 44940 UPDECI: Nonbond update at step 44960 UPDECI: Nonbond update at step 44980 DYNA> 45000 90.00000 -3761.34801 2063.59279 -5824.94080 302.44565 DYNA PROP> 21.26408 -3742.16373 2122.93115 19.18428 2097.82239 DYNA INTERN> 660.32958 955.71159 0.00000 366.00260 300.65295 DYNA EXTERN> -1853.95936 -3690.40082 0.00000 -2563.27734 0.00000 DYNA PRESS> 0.00000 -1398.54826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 90.00000 -3761.41276 2037.19877 -5798.61153 298.57727 AVER PROP> 21.40685 -3741.69519 2096.35490 19.71757 2093.63724 AVER INTERN> 677.21859 944.93334 0.00000 376.48198 302.86482 AVER EXTERN> -1853.35254 -3690.58382 0.00000 -2556.17391 0.00000 AVER PRESS> 0.00000 -1395.75816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 90.00000 1.28835 23.49083 24.33622 3.44288 FLUC PROP> 0.26086 0.51949 22.72007 1.29279 849.78407 FLUC INTERN> 19.73665 20.75630 0.00000 11.70582 11.66942 FLUC EXTERN> 19.11799 18.94650 0.00000 10.76905 0.00000 FLUC PRESS> 0.00000 566.52272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.75856851E-04 1.75856851E-04 E AT STEP 0 : -3741.7832 -3741.7832 CORR. COEFFICIENT : 9.77214791E-02 9.77214791E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 45000 90.00000 -3761.34801 2063.59279 -5824.94080 302.44565 DYNA PROP> 21.26408 -3742.63407 2122.93115 18.71394 2097.82239 DYNA INTERN> 660.32958 955.71159 0.00000 366.00260 300.65295 DYNA EXTERN> -1853.95936 -3690.40082 0.00000 -2563.27734 0.00000 DYNA PRESS> 0.00000 -1398.54826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45000 UPDECI: Nonbond update at step 45020 UPDECI: Nonbond update at step 45040 UPDECI: Nonbond update at step 45060 UPDECI: Nonbond update at step 45080 DYNA> 45100 90.20000 -3760.17393 1986.28132 -5746.45525 291.11467 DYNA PROP> 21.71088 -3741.89204 2046.88452 18.28189 1953.90526 DYNA INTERN> 685.98598 948.65298 0.00000 406.70423 308.13264 DYNA EXTERN> -1875.89402 -3643.05497 0.00000 -2576.98209 0.00000 DYNA PRESS> 0.00000 -1302.60351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45100 UPDECI: Nonbond update at step 45120 UPDECI: Nonbond update at step 45140 UPDECI: Nonbond update at step 45160 UPDECI: Nonbond update at step 45180 DYNA> 45200 90.40000 -3762.59046 2030.73923 -5793.32969 297.63054 DYNA PROP> 21.18076 -3741.46348 2089.18460 21.12698 2109.23344 DYNA INTERN> 661.25140 953.26842 0.00000 369.20957 303.76808 DYNA EXTERN> -1851.41466 -3665.47687 0.00000 -2563.93564 0.00000 DYNA PRESS> 0.00000 -1406.15562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 45200 90.40000 -3762.59046 2030.73923 -5793.32969 297.63054 DYNA PROP> 21.18076 -3739.34066 2089.18460 23.24980 2109.23344 DYNA INTERN> 661.25140 953.26842 0.00000 369.20957 303.76808 DYNA EXTERN> -1851.41466 -3665.47687 0.00000 -2563.93564 0.00000 DYNA PRESS> 0.00000 -1406.15562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45200 UPDECI: Nonbond update at step 45220 UPDECI: Nonbond update at step 45240 UPDECI: Nonbond update at step 45260 UPDECI: Nonbond update at step 45280 DYNA> 45300 90.60000 -3758.45139 1978.90185 -5737.35324 290.03312 DYNA PROP> 21.82157 -3741.36126 2041.21105 17.09013 1712.78889 DYNA INTERN> 692.59459 969.86428 0.00000 397.13808 310.19356 DYNA EXTERN> -1837.32634 -3714.49705 0.00000 -2555.32035 0.00000 DYNA PRESS> 0.00000 -1141.85926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45300 UPDECI: Nonbond update at step 45320 UPDECI: Nonbond update at step 45340 UPDECI: Nonbond update at step 45360 UPDECI: Nonbond update at step 45380 DYNA> 45400 90.80000 -3762.87426 2063.73204 -5826.60630 302.46606 DYNA PROP> 21.29964 -3741.41051 2122.28445 21.46375 2736.66412 DYNA INTERN> 668.32168 926.11083 0.00000 362.44427 295.30225 DYNA EXTERN> -1810.61583 -3711.59295 0.00000 -2556.57655 0.00000 DYNA PRESS> 0.00000 -1824.44274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 45400 90.80000 -3762.87426 2063.73204 -5826.60630 302.46606 DYNA PROP> 21.29964 -3741.64504 2122.28445 21.22922 2736.66412 DYNA INTERN> 668.32168 926.11083 0.00000 362.44427 295.30225 DYNA EXTERN> -1810.61583 -3711.59295 0.00000 -2556.57655 0.00000 DYNA PRESS> 0.00000 -1824.44274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45400 UPDECI: Nonbond update at step 45420 UPDECI: Nonbond update at step 45440 UPDECI: Nonbond update at step 45460 UPDECI: Nonbond update at step 45480 DYNA> 45500 91.00000 -3761.02831 2002.06893 -5763.09725 293.42855 DYNA PROP> 21.59080 -3741.61830 2062.31302 19.41001 1864.26814 DYNA INTERN> 694.88088 968.02044 0.00000 360.83002 287.97208 DYNA EXTERN> -1835.51698 -3684.81654 0.00000 -2554.46715 0.00000 DYNA PRESS> 0.00000 -1242.84543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45500 UPDECI: Nonbond update at step 45520 UPDECI: Nonbond update at step 45540 UPDECI: Nonbond update at step 45560 UPDECI: Nonbond update at step 45580 DYNA> 45600 91.20000 -3761.72552 2047.88277 -5809.60829 300.14315 DYNA PROP> 21.34436 -3741.62853 2106.85946 20.09699 1718.84787 DYNA INTERN> 660.25545 957.64534 0.00000 378.05130 292.51305 DYNA EXTERN> -1816.26749 -3729.41236 0.00000 -2552.39357 0.00000 DYNA PRESS> 0.00000 -1145.89858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 45600 91.20000 -3761.72552 2047.88277 -5809.60829 300.14315 DYNA PROP> 21.34436 -3743.86053 2106.85946 17.86499 1718.84787 DYNA INTERN> 660.25545 957.64534 0.00000 378.05130 292.51305 DYNA EXTERN> -1816.26749 -3729.41236 0.00000 -2552.39357 0.00000 DYNA PRESS> 0.00000 -1145.89858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45600 UPDECI: Nonbond update at step 45620 UPDECI: Nonbond update at step 45640 UPDECI: Nonbond update at step 45660 UPDECI: Nonbond update at step 45680 DYNA> 45700 91.40000 -3761.00812 2018.22589 -5779.23401 295.79655 DYNA PROP> 21.42641 -3741.38664 2077.95011 19.62148 1391.28602 DYNA INTERN> 685.93765 948.49241 0.00000 367.48163 306.71371 DYNA EXTERN> -1842.52672 -3677.67844 0.00000 -2567.65424 0.00000 DYNA PRESS> 0.00000 -927.52401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45700 UPDECI: Nonbond update at step 45720 UPDECI: Nonbond update at step 45740 UPDECI: Nonbond update at step 45760 UPDECI: Nonbond update at step 45780 DYNA> 45800 91.60000 -3759.24196 2040.58555 -5799.82751 299.07365 DYNA PROP> 21.57002 -3741.15762 2101.26440 18.08433 2127.18002 DYNA INTERN> 685.62396 927.80205 0.00000 374.83026 285.31082 DYNA EXTERN> -1863.55845 -3649.95188 0.00000 -2559.88427 0.00000 DYNA PRESS> 0.00000 -1418.12002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 45800 91.60000 -3759.24196 2040.58555 -5799.82751 299.07365 DYNA PROP> 21.57002 -3739.82369 2101.26440 19.41827 2127.18002 DYNA INTERN> 685.62396 927.80205 0.00000 374.83026 285.31082 DYNA EXTERN> -1863.55845 -3649.95188 0.00000 -2559.88427 0.00000 DYNA PRESS> 0.00000 -1418.12002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45800 UPDECI: Nonbond update at step 45820 UPDECI: Nonbond update at step 45840 UPDECI: Nonbond update at step 45860 UPDECI: Nonbond update at step 45880 DYNA> 45900 91.80000 -3759.33246 2032.11062 -5791.44308 297.83154 DYNA PROP> 21.33940 -3739.74166 2091.19769 19.59079 2194.21364 DYNA INTERN> 669.25483 932.12240 0.00000 376.12279 312.24200 DYNA EXTERN> -1873.95366 -3655.72716 0.00000 -2551.50429 0.00000 DYNA PRESS> 0.00000 -1462.80909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 45900 UPDECI: Nonbond update at step 45920 UPDECI: Nonbond update at step 45940 UPDECI: Nonbond update at step 45960 UPDECI: Nonbond update at step 45980 DYNA> 46000 92.00000 -3758.10336 2018.79924 -5776.90259 295.88058 DYNA PROP> 21.41378 -3739.27061 2078.06216 18.83275 1856.55686 DYNA INTERN> 697.47506 949.59320 0.00000 368.24218 317.49349 DYNA EXTERN> -1874.77569 -3714.19885 0.00000 -2520.73198 0.00000 DYNA PRESS> 0.00000 -1237.70457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 92.00000 -3760.96640 2030.36329 -5791.32969 297.57544 AVER PROP> 21.43630 -3741.17655 2089.73752 19.78985 2178.32183 AVER INTERN> 678.29189 939.05864 0.00000 377.35526 300.30185 AVER EXTERN> -1846.45603 -3682.14550 0.00000 -2557.73580 0.00000 AVER PRESS> 0.00000 -1452.21455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 92.00000 1.32226 25.36984 25.96250 3.71827 FLUC PROP> 0.21726 0.73756 24.75409 1.14203 762.77381 FLUC INTERN> 17.49653 20.87930 0.00000 12.69407 11.95048 FLUC EXTERN> 19.78166 26.01997 0.00000 10.00438 0.00000 FLUC PRESS> 0.00000 508.51587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78838180E-03 1.78838180E-03 E AT STEP 0 : -3742.0716 -3742.0716 CORR. COEFFICIENT : 0.69995436 0.69995436 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 46000 92.00000 -3758.10336 2018.79924 -5776.90259 295.88058 DYNA PROP> 21.41378 -3740.93344 2078.06216 17.16992 1856.55686 DYNA INTERN> 697.47506 949.59320 0.00000 368.24218 317.49349 DYNA EXTERN> -1874.77569 -3714.19885 0.00000 -2520.73198 0.00000 DYNA PRESS> 0.00000 -1237.70457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46000 UPDECI: Nonbond update at step 46020 UPDECI: Nonbond update at step 46040 UPDECI: Nonbond update at step 46060 UPDECI: Nonbond update at step 46080 DYNA> 46100 92.20000 -3759.27515 2099.84130 -5859.11645 307.75833 DYNA PROP> 21.11223 -3738.32739 2156.91790 20.94777 1806.17400 DYNA INTERN> 655.64938 915.02037 0.00000 361.12069 303.54445 DYNA EXTERN> -1872.15539 -3708.32240 0.00000 -2513.97355 0.00000 DYNA PRESS> 0.00000 -1204.11600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46100 UPDECI: Nonbond update at step 46120 UPDECI: Nonbond update at step 46140 UPDECI: Nonbond update at step 46160 UPDECI: Nonbond update at step 46180 DYNA> 46200 92.40000 -3756.26837 1997.61113 -5753.87950 292.77520 DYNA PROP> 21.62519 -3739.25899 2058.41922 17.00938 1250.67013 DYNA INTERN> 676.38707 938.79811 0.00000 383.06410 310.28030 DYNA EXTERN> -1827.48004 -3715.45618 0.00000 -2519.47285 0.00000 DYNA PRESS> 0.00000 -833.78008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 46200 92.40000 -3756.26837 1997.61113 -5753.87950 292.77520 DYNA PROP> 21.62519 -3736.52824 2058.41922 19.74012 1250.67013 DYNA INTERN> 676.38707 938.79811 0.00000 383.06410 310.28030 DYNA EXTERN> -1827.48004 -3715.45618 0.00000 -2519.47285 0.00000 DYNA PRESS> 0.00000 -833.78008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46200 UPDECI: Nonbond update at step 46220 UPDECI: Nonbond update at step 46240 UPDECI: Nonbond update at step 46260 UPDECI: Nonbond update at step 46280 DYNA> 46300 92.60000 -3757.71152 1996.53189 -5754.24341 292.61702 DYNA PROP> 21.14981 -3738.18459 2055.26156 19.52693 2265.64229 DYNA INTERN> 658.98244 982.41313 0.00000 393.03829 318.75299 DYNA EXTERN> -1882.65518 -3685.57367 0.00000 -2539.20141 0.00000 DYNA PRESS> 0.00000 -1510.42820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46300 UPDECI: Nonbond update at step 46320 UPDECI: Nonbond update at step 46340 UPDECI: Nonbond update at step 46360 UPDECI: Nonbond update at step 46380 DYNA> 46400 92.80000 -3757.83497 2019.57032 -5777.40529 295.99360 DYNA PROP> 21.22037 -3738.15520 2077.79937 19.67977 2198.05787 DYNA INTERN> 658.71033 945.54386 0.00000 373.60696 311.02191 DYNA EXTERN> -1871.57899 -3649.85720 0.00000 -2544.85217 0.00000 DYNA PRESS> 0.00000 -1465.37191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 46400 92.80000 -3757.83497 2019.57032 -5777.40529 295.99360 DYNA PROP> 21.22037 -3731.58230 2077.79937 26.25267 2198.05787 DYNA INTERN> 658.71033 945.54386 0.00000 373.60696 311.02191 DYNA EXTERN> -1871.57899 -3649.85720 0.00000 -2544.85217 0.00000 DYNA PRESS> 0.00000 -1465.37191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46400 UPDECI: Nonbond update at step 46420 UPDECI: Nonbond update at step 46440 UPDECI: Nonbond update at step 46460 UPDECI: Nonbond update at step 46480 DYNA> 46500 93.00000 -3758.09597 2018.07057 -5776.16653 295.77379 DYNA PROP> 21.41194 -3738.45819 2076.79568 19.63777 3409.26115 DYNA INTERN> 687.27177 981.61766 0.00000 384.39368 300.79267 DYNA EXTERN> -1869.23210 -3715.57247 0.00000 -2545.43774 0.00000 DYNA PRESS> 0.00000 -2272.84077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46500 UPDECI: Nonbond update at step 46520 UPDECI: Nonbond update at step 46540 UPDECI: Nonbond update at step 46560 UPDECI: Nonbond update at step 46580 DYNA> 46600 93.20000 -3757.14507 2019.58569 -5776.73077 295.99585 DYNA PROP> 21.54753 -3739.24744 2079.40923 17.89764 2314.93608 DYNA INTERN> 700.08284 914.36670 0.00000 404.62726 295.11387 DYNA EXTERN> -1867.25026 -3680.51002 0.00000 -2543.16116 0.00000 DYNA PRESS> 0.00000 -1543.29072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 46600 93.20000 -3757.14507 2019.58569 -5776.73077 295.99585 DYNA PROP> 21.54753 -3734.66536 2079.40923 22.47971 2314.93608 DYNA INTERN> 700.08284 914.36670 0.00000 404.62726 295.11387 DYNA EXTERN> -1867.25026 -3680.51002 0.00000 -2543.16116 0.00000 DYNA PRESS> 0.00000 -1543.29072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46600 UPDECI: Nonbond update at step 46620 UPDECI: Nonbond update at step 46640 UPDECI: Nonbond update at step 46660 UPDECI: Nonbond update at step 46680 DYNA> 46700 93.40000 -3761.21598 2091.55171 -5852.76769 306.54338 DYNA PROP> 20.68034 -3739.08456 2146.85247 22.13142 2922.35771 DYNA INTERN> 647.88403 958.84363 0.00000 360.33378 309.29679 DYNA EXTERN> -1902.41551 -3670.16061 0.00000 -2556.54979 0.00000 DYNA PRESS> 0.00000 -1948.23847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46700 UPDECI: Nonbond update at step 46720 UPDECI: Nonbond update at step 46740 UPDECI: Nonbond update at step 46760 UPDECI: Nonbond update at step 46780 DYNA> 46800 93.60000 -3757.82172 2030.92550 -5788.74721 297.65784 DYNA PROP> 21.42492 -3739.50030 2090.15233 18.32142 1623.95912 DYNA INTERN> 682.77950 933.08628 0.00000 392.00902 307.39138 DYNA EXTERN> -1866.87943 -3695.56094 0.00000 -2541.57303 0.00000 DYNA PRESS> 0.00000 -1082.63941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 46800 93.60000 -3757.82172 2030.92550 -5788.74721 297.65784 DYNA PROP> 21.42492 -3731.71408 2090.15233 26.10764 1623.95912 DYNA INTERN> 682.77950 933.08628 0.00000 392.00902 307.39138 DYNA EXTERN> -1866.87943 -3695.56094 0.00000 -2541.57303 0.00000 DYNA PRESS> 0.00000 -1082.63941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46800 UPDECI: Nonbond update at step 46820 UPDECI: Nonbond update at step 46840 UPDECI: Nonbond update at step 46860 UPDECI: Nonbond update at step 46880 DYNA> 46900 93.80000 -3758.79264 2052.38173 -5811.17437 300.80252 DYNA PROP> 21.16287 -3738.86620 2110.50998 19.92644 1405.44772 DYNA INTERN> 641.22577 920.39213 0.00000 383.83671 324.91924 DYNA EXTERN> -1826.22811 -3728.53184 0.00000 -2526.78826 0.00000 DYNA PRESS> 0.00000 -936.96515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 46900 UPDECI: Nonbond update at step 46920 UPDECI: Nonbond update at step 46940 UPDECI: Nonbond update at step 46960 UPDECI: Nonbond update at step 46980 DYNA> 47000 94.00000 -3759.34022 2074.30539 -5833.64560 304.01571 DYNA PROP> 21.38277 -3739.51308 2132.77670 19.82713 2167.80937 DYNA INTERN> 667.09591 952.96480 0.00000 383.57280 309.06728 DYNA EXTERN> -1895.18343 -3716.21823 0.00000 -2534.94472 0.00000 DYNA PRESS> 0.00000 -1445.20624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 94.00000 -3758.31190 2040.90950 -5799.22140 299.12112 AVER PROP> 21.24384 -3738.85737 2099.27331 19.45453 2032.81067 AVER INTERN> 671.35131 943.74933 0.00000 381.70133 305.00841 AVER EXTERN> -1865.27793 -3699.66575 0.00000 -2536.08811 0.00000 AVER PRESS> 0.00000 -1355.20711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 94.00000 1.15474 24.64367 25.33914 3.61184 FLUC PROP> 0.21877 0.45589 23.99624 1.16839 727.59160 FLUC INTERN> 17.33412 20.30978 0.00000 12.31153 11.37662 FLUC EXTERN> 17.90718 20.34990 0.00000 10.66052 0.00000 FLUC PRESS> 0.00000 485.06107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00722900E-03 -1.00722900E-03 E AT STEP 0 : -3738.3533 -3738.3533 CORR. COEFFICIENT : -0.63778434 -0.63778434 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 47000 94.00000 -3759.34022 2074.30539 -5833.64560 304.01571 DYNA PROP> 21.38277 -3744.69976 2132.77670 14.64046 2167.80937 DYNA INTERN> 667.09591 952.96480 0.00000 383.57280 309.06728 DYNA EXTERN> -1895.18343 -3716.21823 0.00000 -2534.94472 0.00000 DYNA PRESS> 0.00000 -1445.20624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47000 UPDECI: Nonbond update at step 47020 UPDECI: Nonbond update at step 47040 UPDECI: Nonbond update at step 47060 UPDECI: Nonbond update at step 47080 DYNA> 47100 94.20000 -3759.29499 2071.25118 -5830.54617 303.56808 DYNA PROP> 21.26001 -3738.83858 2129.00297 20.45642 1997.50530 DYNA INTERN> 673.19676 908.42527 0.00000 374.68979 328.63820 DYNA EXTERN> -1870.34932 -3707.58846 0.00000 -2537.55841 0.00000 DYNA PRESS> 0.00000 -1331.67020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47100 UPDECI: Nonbond update at step 47120 UPDECI: Nonbond update at step 47140 UPDECI: Nonbond update at step 47160 UPDECI: Nonbond update at step 47180 DYNA> 47200 94.40000 -3756.07857 1981.64424 -5737.72281 290.43505 DYNA PROP> 21.56398 -3738.93135 2042.77645 17.14723 1146.39453 DYNA INTERN> 672.61825 943.89713 0.00000 382.85163 352.06241 DYNA EXTERN> -1835.66918 -3714.91229 0.00000 -2538.57076 0.00000 DYNA PRESS> 0.00000 -764.26302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 47200 94.40000 -3756.07857 1981.64424 -5737.72281 290.43505 DYNA PROP> 21.56398 -3736.79460 2042.77645 19.28397 1146.39453 DYNA INTERN> 672.61825 943.89713 0.00000 382.85163 352.06241 DYNA EXTERN> -1835.66918 -3714.91229 0.00000 -2538.57076 0.00000 DYNA PRESS> 0.00000 -764.26302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47200 UPDECI: Nonbond update at step 47220 UPDECI: Nonbond update at step 47240 UPDECI: Nonbond update at step 47260 UPDECI: Nonbond update at step 47280 DYNA> 47300 94.60000 -3757.90303 2030.57546 -5788.47848 297.60654 DYNA PROP> 21.42617 -3738.54310 2090.30792 19.35992 2160.91135 DYNA INTERN> 699.40107 944.26105 0.00000 358.74642 308.87278 DYNA EXTERN> -1850.68120 -3707.72868 0.00000 -2541.34992 0.00000 DYNA PRESS> 0.00000 -1440.60757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47300 UPDECI: Nonbond update at step 47320 UPDECI: Nonbond update at step 47340 UPDECI: Nonbond update at step 47360 UPDECI: Nonbond update at step 47380 DYNA> 47400 94.80000 -3757.71234 2050.65378 -5808.36612 300.54927 DYNA PROP> 21.55797 -3737.98077 2109.69812 19.73157 2458.34092 DYNA INTERN> 689.47636 960.18466 0.00000 375.18920 296.54074 DYNA EXTERN> -1868.96467 -3718.29176 0.00000 -2542.50065 0.00000 DYNA PRESS> 0.00000 -1638.89394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 47400 94.80000 -3757.71234 2050.65378 -5808.36612 300.54927 DYNA PROP> 21.55797 -3732.43772 2109.69812 25.27462 2458.34092 DYNA INTERN> 689.47636 960.18466 0.00000 375.18920 296.54074 DYNA EXTERN> -1868.96467 -3718.29176 0.00000 -2542.50065 0.00000 DYNA PRESS> 0.00000 -1638.89394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47400 UPDECI: Nonbond update at step 47420 UPDECI: Nonbond update at step 47440 UPDECI: Nonbond update at step 47460 UPDECI: Nonbond update at step 47480 DYNA> 47500 95.00000 -3759.74705 2043.68599 -5803.43304 299.52805 DYNA PROP> 21.12254 -3738.71117 2101.33529 21.03588 2880.39595 DYNA INTERN> 679.49712 950.97585 0.00000 385.24328 296.67300 DYNA EXTERN> -1881.80924 -3677.26799 0.00000 -2556.74505 0.00000 DYNA PRESS> 0.00000 -1920.26397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47500 UPDECI: Nonbond update at step 47520 UPDECI: Nonbond update at step 47540 UPDECI: Nonbond update at step 47560 UPDECI: Nonbond update at step 47580 DYNA> 47600 95.20000 -3759.54979 2039.73896 -5799.28875 298.94957 DYNA PROP> 20.93431 -3738.23417 2096.89869 21.31563 841.82900 DYNA INTERN> 636.83038 935.26254 0.00000 389.18747 327.42201 DYNA EXTERN> -1849.73575 -3689.89913 0.00000 -2548.35627 0.00000 DYNA PRESS> 0.00000 -561.21934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 47600 95.20000 -3759.54979 2039.73896 -5799.28875 298.94957 DYNA PROP> 20.93431 -3738.45081 2096.89869 21.09899 841.82900 DYNA INTERN> 636.83038 935.26254 0.00000 389.18747 327.42201 DYNA EXTERN> -1849.73575 -3689.89913 0.00000 -2548.35627 0.00000 DYNA PRESS> 0.00000 -561.21934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47600 UPDECI: Nonbond update at step 47620 UPDECI: Nonbond update at step 47640 UPDECI: Nonbond update at step 47660 UPDECI: Nonbond update at step 47680 DYNA> 47700 95.40000 -3757.39936 2063.05850 -5820.45787 302.36734 DYNA PROP> 21.31415 -3737.64355 2122.02036 19.75582 2973.30827 DYNA INTERN> 668.51558 952.40973 0.00000 370.81400 277.21920 DYNA EXTERN> -1838.20401 -3699.81023 0.00000 -2551.40214 0.00000 DYNA PRESS> 0.00000 -1982.20551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47700 UPDECI: Nonbond update at step 47720 UPDECI: Nonbond update at step 47740 UPDECI: Nonbond update at step 47760 UPDECI: Nonbond update at step 47780 DYNA> 47800 95.60000 -3756.52654 2010.79402 -5767.32056 294.70732 DYNA PROP> 21.50335 -3738.66528 2070.89886 17.86127 3009.22006 DYNA INTERN> 710.05551 974.18724 0.00000 356.20767 287.01841 DYNA EXTERN> -1824.92500 -3714.58123 0.00000 -2555.28317 0.00000 DYNA PRESS> 0.00000 -2006.14671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 47800 95.60000 -3756.52654 2010.79402 -5767.32056 294.70732 DYNA PROP> 21.50335 -3735.79669 2070.89886 20.72986 3009.22006 DYNA INTERN> 710.05551 974.18724 0.00000 356.20767 287.01841 DYNA EXTERN> -1824.92500 -3714.58123 0.00000 -2555.28317 0.00000 DYNA PRESS> 0.00000 -2006.14671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47800 UPDECI: Nonbond update at step 47820 UPDECI: Nonbond update at step 47840 UPDECI: Nonbond update at step 47860 UPDECI: Nonbond update at step 47880 DYNA> 47900 95.80000 -3757.13642 2013.96821 -5771.10463 295.17254 DYNA PROP> 21.12515 -3738.48800 2072.72168 18.64842 1011.11503 DYNA INTERN> 643.10865 978.18841 0.00000 390.59321 294.25052 DYNA EXTERN> -1826.19155 -3712.53243 0.00000 -2538.52143 0.00000 DYNA PRESS> 0.00000 -674.07669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 47900 UPDECI: Nonbond update at step 47920 UPDECI: Nonbond update at step 47940 UPDECI: Nonbond update at step 47960 UPDECI: Nonbond update at step 47980 DYNA> 48000 96.00000 -3756.10428 1986.64791 -5742.75220 291.16840 DYNA PROP> 21.22289 -3738.87265 2046.27702 17.23164 2043.31954 DYNA INTERN> 651.21579 1006.82214 0.00000 381.04416 309.71194 DYNA EXTERN> -1871.23555 -3670.84682 0.00000 -2549.46386 0.00000 DYNA PRESS> 0.00000 -1362.21303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 96.00000 -3758.00386 2033.51058 -5791.51444 298.03672 AVER PROP> 21.26783 -3738.46391 2092.12638 19.53995 2102.05270 AVER INTERN> 672.96740 951.04001 0.00000 381.04153 304.39086 AVER EXTERN> -1851.64274 -3703.96318 0.00000 -2545.34832 0.00000 AVER PRESS> 0.00000 -1401.36846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 96.00000 1.11276 23.54351 24.31631 3.45060 FLUC PROP> 0.22455 0.37767 22.95176 1.15260 701.77925 FLUC INTERN> 18.76837 21.93247 0.00000 14.36431 13.63871 FLUC EXTERN> 19.91686 17.99537 0.00000 7.14026 0.00000 FLUC PRESS> 0.00000 467.85283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.09515409E-04 4.09515409E-04 E AT STEP 0 : -3738.6689 -3738.6689 CORR. COEFFICIENT : 0.31301983 0.31301983 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 48000 96.00000 -3756.10428 1986.64791 -5742.75220 291.16840 DYNA PROP> 21.22289 -3732.63184 2046.27702 23.47244 2043.31954 DYNA INTERN> 651.21579 1006.82214 0.00000 381.04416 309.71194 DYNA EXTERN> -1871.23555 -3670.84682 0.00000 -2549.46386 0.00000 DYNA PRESS> 0.00000 -1362.21303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48000 UPDECI: Nonbond update at step 48020 UPDECI: Nonbond update at step 48040 UPDECI: Nonbond update at step 48060 UPDECI: Nonbond update at step 48080 DYNA> 48100 96.20000 -3757.39719 2012.22582 -5769.62301 294.91717 DYNA PROP> 21.12279 -3738.35562 2070.05469 19.04157 2408.29802 DYNA INTERN> 672.33676 929.38046 0.00000 387.82459 320.61629 DYNA EXTERN> -1852.72140 -3685.99567 0.00000 -2541.06404 0.00000 DYNA PRESS> 0.00000 -1605.53201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48100 UPDECI: Nonbond update at step 48120 UPDECI: Nonbond update at step 48140 UPDECI: Nonbond update at step 48160 UPDECI: Nonbond update at step 48180 DYNA> 48200 96.40000 -3758.21184 2037.56043 -5795.77226 298.63028 DYNA PROP> 20.86547 -3737.95932 2094.02238 20.25252 2226.90138 DYNA INTERN> 683.07448 984.06625 0.00000 372.75702 264.74628 DYNA EXTERN> -1860.41483 -3694.59760 0.00000 -2545.40386 0.00000 DYNA PRESS> 0.00000 -1484.60092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 48200 96.40000 -3758.21184 2037.56043 -5795.77226 298.63028 DYNA PROP> 20.86547 -3737.58846 2094.02238 20.62337 2226.90138 DYNA INTERN> 683.07448 984.06625 0.00000 372.75702 264.74628 DYNA EXTERN> -1860.41483 -3694.59760 0.00000 -2545.40386 0.00000 DYNA PRESS> 0.00000 -1484.60092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48200 UPDECI: Nonbond update at step 48220 UPDECI: Nonbond update at step 48240 UPDECI: Nonbond update at step 48260 UPDECI: Nonbond update at step 48280 DYNA> 48300 96.60000 -3756.26582 2023.81217 -5780.07800 296.61529 DYNA PROP> 21.19275 -3737.83824 2081.78406 18.42758 2860.81519 DYNA INTERN> 680.94474 966.00780 0.00000 386.81974 297.61661 DYNA EXTERN> -1885.19622 -3679.93094 0.00000 -2546.33973 0.00000 DYNA PRESS> 0.00000 -1907.21013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48300 UPDECI: Nonbond update at step 48320 UPDECI: Nonbond update at step 48340 UPDECI: Nonbond update at step 48360 UPDECI: Nonbond update at step 48380 DYNA> 48400 96.80000 -3756.72546 2038.92750 -5795.65296 298.83064 DYNA PROP> 20.99451 -3737.91527 2096.68309 18.81018 1722.77913 DYNA INTERN> 663.68412 960.79603 0.00000 360.37354 309.52756 DYNA EXTERN> -1850.82453 -3701.06776 0.00000 -2538.14192 0.00000 DYNA PRESS> 0.00000 -1148.51942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 48400 96.80000 -3756.72546 2038.92750 -5795.65296 298.83064 DYNA PROP> 20.99451 -3741.45957 2096.68309 15.26588 1722.77913 DYNA INTERN> 663.68412 960.79603 0.00000 360.37354 309.52756 DYNA EXTERN> -1850.82453 -3701.06776 0.00000 -2538.14192 0.00000 DYNA PRESS> 0.00000 -1148.51942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48400 UPDECI: Nonbond update at step 48420 UPDECI: Nonbond update at step 48440 UPDECI: Nonbond update at step 48460 UPDECI: Nonbond update at step 48480 DYNA> 48500 97.00000 -3758.65397 2104.00670 -5862.66067 308.36882 DYNA PROP> 20.70629 -3737.93215 2160.05733 20.72182 2540.75920 DYNA INTERN> 653.07967 965.45532 0.00000 339.79026 293.10545 DYNA EXTERN> -1880.69381 -3681.82991 0.00000 -2551.56764 0.00000 DYNA PRESS> 0.00000 -1693.83946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48500 UPDECI: Nonbond update at step 48520 UPDECI: Nonbond update at step 48540 UPDECI: Nonbond update at step 48560 UPDECI: Nonbond update at step 48580 DYNA> 48600 97.20000 -3758.67085 2064.36061 -5823.03147 302.55818 DYNA PROP> 20.89813 -3738.57817 2120.78734 20.09268 866.12820 DYNA INTERN> 639.42577 952.07810 0.00000 381.39239 296.74271 DYNA EXTERN> -1825.66409 -3712.85020 0.00000 -2554.15613 0.00000 DYNA PRESS> 0.00000 -577.41880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 48600 97.20000 -3758.67085 2064.36061 -5823.03147 302.55818 DYNA PROP> 20.89813 -3741.31895 2120.78734 17.35190 866.12820 DYNA INTERN> 639.42577 952.07810 0.00000 381.39239 296.74271 DYNA EXTERN> -1825.66409 -3712.85020 0.00000 -2554.15613 0.00000 DYNA PRESS> 0.00000 -577.41880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48600 UPDECI: Nonbond update at step 48620 UPDECI: Nonbond update at step 48640 UPDECI: Nonbond update at step 48660 UPDECI: Nonbond update at step 48680 DYNA> 48700 97.40000 -3756.88357 1975.05226 -5731.93584 289.46891 DYNA PROP> 21.25598 -3738.65567 2033.78279 18.22790 2293.99018 DYNA INTERN> 678.11950 945.10496 0.00000 429.96207 315.58615 DYNA EXTERN> -1827.66387 -3713.10261 0.00000 -2559.94203 0.00000 DYNA PRESS> 0.00000 -1529.32679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48700 UPDECI: Nonbond update at step 48720 UPDECI: Nonbond update at step 48740 UPDECI: Nonbond update at step 48760 UPDECI: Nonbond update at step 48780 DYNA> 48800 97.60000 -3755.80101 1981.97732 -5737.77833 290.48387 DYNA PROP> 21.46361 -3738.29903 2041.88130 17.50198 3079.33614 DYNA INTERN> 688.29546 939.98566 0.00000 391.68616 315.54285 DYNA EXTERN> -1857.42488 -3658.54910 0.00000 -2557.31449 0.00000 DYNA PRESS> 0.00000 -2052.89076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 48800 97.60000 -3755.80101 1981.97732 -5737.77833 290.48387 DYNA PROP> 21.46361 -3738.81816 2041.88130 16.98285 3079.33614 DYNA INTERN> 688.29546 939.98566 0.00000 391.68616 315.54285 DYNA EXTERN> -1857.42488 -3658.54910 0.00000 -2557.31449 0.00000 DYNA PRESS> 0.00000 -2052.89076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48800 UPDECI: Nonbond update at step 48820 UPDECI: Nonbond update at step 48840 UPDECI: Nonbond update at step 48860 UPDECI: Nonbond update at step 48880 DYNA> 48900 97.80000 -3759.00022 2049.77702 -5808.77724 300.42077 DYNA PROP> 20.87911 -3737.33877 2105.78162 21.66144 1856.58170 DYNA INTERN> 666.55552 948.85008 0.00000 392.98463 294.53295 DYNA EXTERN> -1864.18442 -3712.21258 0.00000 -2535.30342 0.00000 DYNA PRESS> 0.00000 -1237.72114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 48900 UPDECI: Nonbond update at step 48920 UPDECI: Nonbond update at step 48940 UPDECI: Nonbond update at step 48960 UPDECI: Nonbond update at step 48980 DYNA> 49000 98.00000 -3756.48545 2007.11352 -5763.59897 294.16790 DYNA PROP> 21.21448 -3738.47316 2066.01459 18.01229 2534.09517 DYNA INTERN> 675.07767 953.96786 0.00000 369.02726 302.41862 DYNA EXTERN> -1839.95296 -3683.06427 0.00000 -2541.07315 0.00000 DYNA PRESS> 0.00000 -1689.39678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 98.00000 -3757.42765 2030.13405 -5787.56170 297.54185 AVER PROP> 21.07615 -3738.22960 2087.73419 19.19805 2051.55675 AVER INTERN> 664.39931 953.22857 0.00000 384.62560 302.06346 AVER EXTERN> -1853.82922 -3691.63365 0.00000 -2546.41577 0.00000 AVER PRESS> 0.00000 -1367.70450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 98.00000 1.10976 26.19637 26.77512 3.83941 FLUC PROP> 0.21996 0.39481 25.60361 1.13070 758.50754 FLUC INTERN> 17.73978 20.62400 0.00000 15.31194 12.22656 FLUC EXTERN> 17.53759 17.33082 0.00000 8.51501 0.00000 FLUC PRESS> 0.00000 505.67170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.13432373E-04 2.13432373E-04 E AT STEP 0 : -3738.3364 -3738.3364 CORR. COEFFICIENT : 0.15605641 0.15605641 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 49000 98.00000 -3756.48545 2007.11352 -5763.59897 294.16790 DYNA PROP> 21.21448 -3740.35372 2066.01459 16.13173 2534.09517 DYNA INTERN> 675.07767 953.96786 0.00000 369.02726 302.41862 DYNA EXTERN> -1839.95296 -3683.06427 0.00000 -2541.07315 0.00000 DYNA PRESS> 0.00000 -1689.39678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49000 UPDECI: Nonbond update at step 49020 UPDECI: Nonbond update at step 49040 UPDECI: Nonbond update at step 49060 UPDECI: Nonbond update at step 49080 DYNA> 49100 98.20000 -3757.06846 2038.22513 -5795.29360 298.72770 DYNA PROP> 21.18054 -3738.66590 2097.24232 18.40256 1704.08907 DYNA INTERN> 670.59103 948.70026 0.00000 366.21187 319.10853 DYNA EXTERN> -1873.61208 -3677.50580 0.00000 -2548.78741 0.00000 DYNA PRESS> 0.00000 -1136.05938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49100 UPDECI: Nonbond update at step 49120 UPDECI: Nonbond update at step 49140 UPDECI: Nonbond update at step 49160 UPDECI: Nonbond update at step 49180 DYNA> 49200 98.40000 -3756.26137 2020.73601 -5776.99738 296.16444 DYNA PROP> 21.31661 -3738.41082 2080.48163 17.85055 911.39547 DYNA INTERN> 661.26928 954.96057 0.00000 383.95165 307.24748 DYNA EXTERN> -1830.73289 -3708.94832 0.00000 -2544.74515 0.00000 DYNA PRESS> 0.00000 -607.59698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 49200 98.40000 -3756.26137 2020.73601 -5776.99738 296.16444 DYNA PROP> 21.31661 -3737.44879 2080.48163 18.81258 911.39547 DYNA INTERN> 661.26928 954.96057 0.00000 383.95165 307.24748 DYNA EXTERN> -1830.73289 -3708.94832 0.00000 -2544.74515 0.00000 DYNA PRESS> 0.00000 -607.59698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49200 UPDECI: Nonbond update at step 49220 UPDECI: Nonbond update at step 49240 UPDECI: Nonbond update at step 49260 UPDECI: Nonbond update at step 49280 DYNA> 49300 98.60000 -3758.74720 2064.71021 -5823.45741 302.60942 DYNA PROP> 20.80615 -3737.22150 2121.09540 21.52570 2048.37820 DYNA INTERN> 657.49748 953.02736 0.00000 359.03565 288.12311 DYNA EXTERN> -1834.05415 -3699.05738 0.00000 -2548.02948 0.00000 DYNA PRESS> 0.00000 -1365.58546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49300 UPDECI: Nonbond update at step 49320 UPDECI: Nonbond update at step 49340 UPDECI: Nonbond update at step 49360 UPDECI: Nonbond update at step 49380 DYNA> 49400 98.80000 -3757.78357 2016.44660 -5774.23017 295.53578 DYNA PROP> 21.25962 -3737.64858 2074.23660 20.13499 2786.04774 DYNA INTERN> 693.80829 961.58407 0.00000 379.58311 290.35628 DYNA EXTERN> -1867.78860 -3686.76647 0.00000 -2545.00686 0.00000 DYNA PRESS> 0.00000 -1857.36516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 49400 98.80000 -3757.78357 2016.44660 -5774.23017 295.53578 DYNA PROP> 21.25962 -3741.55362 2074.23660 16.22995 2786.04774 DYNA INTERN> 693.80829 961.58407 0.00000 379.58311 290.35628 DYNA EXTERN> -1867.78860 -3686.76647 0.00000 -2545.00686 0.00000 DYNA PRESS> 0.00000 -1857.36516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49400 UPDECI: Nonbond update at step 49420 UPDECI: Nonbond update at step 49440 UPDECI: Nonbond update at step 49460 UPDECI: Nonbond update at step 49480 DYNA> 49500 99.00000 -3758.72340 2057.14028 -5815.86368 301.49995 DYNA PROP> 21.20314 -3737.89956 2114.42647 20.82384 1959.02301 DYNA INTERN> 680.77754 933.44913 0.00000 376.42225 274.95820 DYNA EXTERN> -1842.00290 -3709.63902 0.00000 -2529.82888 0.00000 DYNA PRESS> 0.00000 -1306.01534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49500 UPDECI: Nonbond update at step 49520 UPDECI: Nonbond update at step 49540 UPDECI: Nonbond update at step 49560 UPDECI: Nonbond update at step 49580 DYNA> 49600 99.20000 -3759.29428 2040.99990 -5800.29418 299.13437 DYNA PROP> 21.14742 -3737.80825 2098.58059 21.48603 1657.25083 DYNA INTERN> 689.96108 937.99472 0.00000 381.85348 297.92212 DYNA EXTERN> -1859.37495 -3720.02939 0.00000 -2528.62124 0.00000 DYNA PRESS> 0.00000 -1104.83389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 49600 99.20000 -3759.29428 2040.99990 -5800.29418 299.13437 DYNA PROP> 21.14742 -3738.25639 2098.58059 21.03789 1657.25083 DYNA INTERN> 689.96108 937.99472 0.00000 381.85348 297.92212 DYNA EXTERN> -1859.37495 -3720.02939 0.00000 -2528.62124 0.00000 DYNA PRESS> 0.00000 -1104.83389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49600 UPDECI: Nonbond update at step 49620 UPDECI: Nonbond update at step 49640 UPDECI: Nonbond update at step 49660 UPDECI: Nonbond update at step 49680 DYNA> 49700 99.40000 -3755.34026 2031.20049 -5786.54074 297.69815 DYNA PROP> 21.73570 -3736.66394 2091.76982 18.67632 1856.61530 DYNA INTERN> 697.66607 938.08287 0.00000 389.47503 284.82858 DYNA EXTERN> -1864.45665 -3701.92523 0.00000 -2530.21143 0.00000 DYNA PRESS> 0.00000 -1237.74353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49700 UPDECI: Nonbond update at step 49720 UPDECI: Nonbond update at step 49740 UPDECI: Nonbond update at step 49760 UPDECI: Nonbond update at step 49780 DYNA> 49800 99.60000 -3755.62945 2033.18797 -5788.81742 297.98944 DYNA PROP> 21.27141 -3735.36322 2092.25836 20.26623 1330.63875 DYNA INTERN> 662.11476 969.82848 0.00000 375.04224 291.68340 DYNA EXTERN> -1861.50572 -3700.11376 0.00000 -2525.86682 0.00000 DYNA PRESS> 0.00000 -887.09250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 49800 99.60000 -3755.62945 2033.18797 -5788.81742 297.98944 DYNA PROP> 21.27141 -3731.05079 2092.25836 24.57867 1330.63875 DYNA INTERN> 662.11476 969.82848 0.00000 375.04224 291.68340 DYNA EXTERN> -1861.50572 -3700.11376 0.00000 -2525.86682 0.00000 DYNA PRESS> 0.00000 -887.09250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49800 UPDECI: Nonbond update at step 49820 UPDECI: Nonbond update at step 49840 UPDECI: Nonbond update at step 49860 UPDECI: Nonbond update at step 49880 DYNA> 49900 99.80000 -3759.21660 2121.26919 -5880.48578 310.89885 DYNA PROP> 20.75329 -3734.98338 2177.04288 24.23322 2604.98001 DYNA INTERN> 648.43366 922.92096 0.00000 390.27759 295.29297 DYNA EXTERN> -1884.33982 -3719.87373 0.00000 -2533.19741 0.00000 DYNA PRESS> 0.00000 -1736.65334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 49900 UPDECI: Nonbond update at step 49920 UPDECI: Nonbond update at step 49940 UPDECI: Nonbond update at step 49960 UPDECI: Nonbond update at step 49980 DYNA> 50000 100.00000 -3757.42320 2069.65017 -5827.07337 303.33343 DYNA PROP> 21.10438 -3736.22038 2127.24245 21.20282 1463.43168 DYNA INTERN> 656.27824 934.42649 0.00000 388.78550 297.69165 DYNA EXTERN> -1881.46149 -3677.75833 0.00000 -2545.03542 0.00000 DYNA PRESS> 0.00000 -975.62112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 100.00000 -3756.87614 2034.34234 -5791.21848 298.15862 AVER PROP> 21.31940 -3737.26393 2093.18201 19.61220 2149.07717 AVER INTERN> 676.08626 950.43035 0.00000 379.34428 302.60312 AVER EXTERN> -1860.18009 -3700.87215 0.00000 -2538.63024 0.00000 AVER PRESS> 0.00000 -1432.71811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 100.00000 1.51441 26.32514 27.11658 3.85828 FLUC PROP> 0.23045 1.16610 25.70892 1.22734 731.18835 FLUC INTERN> 17.54442 19.74401 0.00000 11.48450 11.57599 FLUC EXTERN> 20.91174 21.89347 0.00000 8.74046 0.00000 FLUC PRESS> 0.00000 487.45890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.66775968E-03 3.66775968E-03 E AT STEP 0 : -3739.0996 -3739.0996 CORR. COEFFICIENT : 0.90797838 0.90797838 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 50000 100.00000 -3757.42320 2069.65017 -5827.07337 303.33343 DYNA PROP> 21.10438 -3747.03329 2127.24245 10.38990 1463.43168 DYNA INTERN> 656.27824 934.42649 0.00000 388.78550 297.69165 DYNA EXTERN> -1881.46149 -3677.75833 0.00000 -2545.03542 0.00000 DYNA PRESS> 0.00000 -975.62112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50000 UPDECI: Nonbond update at step 50020 UPDECI: Nonbond update at step 50040 UPDECI: Nonbond update at step 50060 UPDECI: Nonbond update at step 50080 DYNA> 50100 100.20000 -3754.83908 2039.78100 -5794.62008 298.95573 DYNA PROP> 21.41976 -3736.60277 2100.13183 18.23631 2642.88895 DYNA INTERN> 698.93159 941.29716 0.00000 369.05959 293.80687 DYNA EXTERN> -1860.85180 -3694.04771 0.00000 -2542.81577 0.00000 DYNA PRESS> 0.00000 -1761.92597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50100 UPDECI: Nonbond update at step 50120 UPDECI: Nonbond update at step 50140 UPDECI: Nonbond update at step 50160 UPDECI: Nonbond update at step 50180 DYNA> 50200 100.40000 -3754.95843 2030.37018 -5785.32861 297.57645 DYNA PROP> 21.45780 -3735.69997 2089.81669 19.25846 2214.08885 DYNA INTERN> 664.83790 969.33818 0.00000 390.41407 300.98455 DYNA EXTERN> -1869.49480 -3711.10607 0.00000 -2530.30245 0.00000 DYNA PRESS> 0.00000 -1476.05923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 50200 100.40000 -3754.95843 2030.37018 -5785.32861 297.57645 DYNA PROP> 21.45780 -3738.63400 2089.81669 16.32443 2214.08885 DYNA INTERN> 664.83790 969.33818 0.00000 390.41407 300.98455 DYNA EXTERN> -1869.49480 -3711.10607 0.00000 -2530.30245 0.00000 DYNA PRESS> 0.00000 -1476.05923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50200 UPDECI: Nonbond update at step 50220 UPDECI: Nonbond update at step 50240 UPDECI: Nonbond update at step 50260 UPDECI: Nonbond update at step 50280 DYNA> 50300 100.60000 -3755.97889 2046.08187 -5802.06077 299.87920 DYNA PROP> 21.13674 -3735.28688 2104.26471 20.69201 2238.29524 DYNA INTERN> 648.59985 993.63059 0.00000 354.95425 302.87379 DYNA EXTERN> -1851.38266 -3718.42059 0.00000 -2532.31599 0.00000 DYNA PRESS> 0.00000 -1492.19683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50300 UPDECI: Nonbond update at step 50320 UPDECI: Nonbond update at step 50340 UPDECI: Nonbond update at step 50360 UPDECI: Nonbond update at step 50380 DYNA> 50400 100.80000 -3755.48512 2024.34033 -5779.82545 296.69270 DYNA PROP> 21.49375 -3736.14485 2083.58095 19.34027 2143.37442 DYNA INTERN> 695.97268 905.12974 0.00000 390.33206 284.94258 DYNA EXTERN> -1821.23246 -3685.24403 0.00000 -2549.72602 0.00000 DYNA PRESS> 0.00000 -1428.91628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 50400 100.80000 -3755.48512 2024.34033 -5779.82545 296.69270 DYNA PROP> 21.49375 -3737.60049 2083.58095 17.88463 2143.37442 DYNA INTERN> 695.97268 905.12974 0.00000 390.33206 284.94258 DYNA EXTERN> -1821.23246 -3685.24403 0.00000 -2549.72602 0.00000 DYNA PRESS> 0.00000 -1428.91628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50400 UPDECI: Nonbond update at step 50420 UPDECI: Nonbond update at step 50440 UPDECI: Nonbond update at step 50460 UPDECI: Nonbond update at step 50480 DYNA> 50500 101.00000 -3755.42002 2033.88755 -5789.30758 298.09197 DYNA PROP> 21.21302 -3736.22124 2093.08280 19.19878 1176.55455 DYNA INTERN> 665.11716 961.85348 0.00000 379.20914 271.88768 DYNA EXTERN> -1818.47697 -3689.69941 0.00000 -2559.19866 0.00000 DYNA PRESS> 0.00000 -784.36970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50500 UPDECI: Nonbond update at step 50520 UPDECI: Nonbond update at step 50540 UPDECI: Nonbond update at step 50560 UPDECI: Nonbond update at step 50580 DYNA> 50600 101.20000 -3754.91962 2030.19454 -5785.11416 297.55071 DYNA PROP> 21.39342 -3735.97901 2089.35080 18.94062 2000.86473 DYNA INTERN> 677.46105 933.15965 0.00000 379.68974 288.33335 DYNA EXTERN> -1852.62822 -3666.57760 0.00000 -2544.55213 0.00000 DYNA PRESS> 0.00000 -1333.90982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 50600 101.20000 -3754.91962 2030.19454 -5785.11416 297.55071 DYNA PROP> 21.39342 -3732.60888 2089.35080 22.31075 2000.86473 DYNA INTERN> 677.46105 933.15965 0.00000 379.68974 288.33335 DYNA EXTERN> -1852.62822 -3666.57760 0.00000 -2544.55213 0.00000 DYNA PRESS> 0.00000 -1333.90982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50600 UPDECI: Nonbond update at step 50620 UPDECI: Nonbond update at step 50640 UPDECI: Nonbond update at step 50660 UPDECI: Nonbond update at step 50680 DYNA> 50700 101.40000 -3753.49385 2027.64548 -5781.13933 297.17711 DYNA PROP> 21.76528 -3735.67831 2088.30596 17.81554 945.19291 DYNA INTERN> 662.13096 945.62576 0.00000 366.67434 332.10887 DYNA EXTERN> -1849.70184 -3722.65269 0.00000 -2515.32474 0.00000 DYNA PRESS> 0.00000 -630.12861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50700 UPDECI: Nonbond update at step 50720 UPDECI: Nonbond update at step 50740 UPDECI: Nonbond update at step 50760 UPDECI: Nonbond update at step 50780 DYNA> 50800 101.60000 -3755.70060 2035.57093 -5791.27153 298.33869 DYNA PROP> 21.31670 -3736.42818 2094.71138 19.27242 2915.62312 DYNA INTERN> 687.85852 962.31884 0.00000 388.76627 298.10570 DYNA EXTERN> -1908.43316 -3674.32556 0.00000 -2545.56214 0.00000 DYNA PRESS> 0.00000 -1943.74875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 50800 101.60000 -3755.70060 2035.57093 -5791.27153 298.33869 DYNA PROP> 21.31670 -3739.20633 2094.71138 16.49427 2915.62312 DYNA INTERN> 687.85852 962.31884 0.00000 388.76627 298.10570 DYNA EXTERN> -1908.43316 -3674.32556 0.00000 -2545.56214 0.00000 DYNA PRESS> 0.00000 -1943.74875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50800 UPDECI: Nonbond update at step 50820 UPDECI: Nonbond update at step 50840 UPDECI: Nonbond update at step 50860 UPDECI: Nonbond update at step 50880 DYNA> 50900 101.80000 -3754.98284 2023.51503 -5778.49787 296.57174 DYNA PROP> 21.56223 -3736.00678 2083.06299 18.97606 2646.84495 DYNA INTERN> 703.87688 942.23940 0.00000 380.66260 301.56816 DYNA EXTERN> -1910.36969 -3662.77341 0.00000 -2533.70180 0.00000 DYNA PRESS> 0.00000 -1764.56330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50900 UPDECI: Nonbond update at step 50920 UPDECI: Nonbond update at step 50940 UPDECI: Nonbond update at step 50960 UPDECI: Nonbond update at step 50980 DYNA> 51000 102.00000 -3755.00174 2027.38685 -5782.38859 297.13921 DYNA PROP> 21.34792 -3734.92169 2085.50093 20.08005 2890.73183 DYNA INTERN> 692.33555 934.03676 0.00000 360.36569 312.41502 DYNA EXTERN> -1892.94043 -3673.23639 0.00000 -2515.36480 0.00000 DYNA PRESS> 0.00000 -1927.15456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 102.00000 -3755.51695 2037.78062 -5793.29757 298.66255 AVER PROP> 21.34146 -3735.85840 2096.75819 19.65855 2038.95208 AVER INTERN> 674.64641 951.02490 0.00000 376.94764 300.86291 AVER EXTERN> -1867.00322 -3692.06905 0.00000 -2537.70717 0.00000 AVER PRESS> 0.00000 -1359.30139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 102.00000 1.02350 22.99507 23.59152 3.37022 FLUC PROP> 0.19111 0.44763 22.43540 1.01060 742.22632 FLUC INTERN> 17.00595 22.30558 0.00000 12.78184 12.64320 FLUC EXTERN> 20.80291 18.71676 0.00000 12.91042 0.00000 FLUC PRESS> 0.00000 494.81754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.80069043E-04 3.80069043E-04 E AT STEP 0 : -3736.0486 -3736.0486 CORR. COEFFICIENT : 0.24510362 0.24510362 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 51000 102.00000 -3755.00174 2027.38685 -5782.38859 297.13921 DYNA PROP> 21.34792 -3743.40847 2085.50093 11.59327 2890.73183 DYNA INTERN> 692.33555 934.03676 0.00000 360.36569 312.41502 DYNA EXTERN> -1892.94043 -3673.23639 0.00000 -2515.36480 0.00000 DYNA PRESS> 0.00000 -1927.15456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51000 UPDECI: Nonbond update at step 51020 UPDECI: Nonbond update at step 51040 UPDECI: Nonbond update at step 51060 UPDECI: Nonbond update at step 51080 DYNA> 51100 102.20000 -3753.74902 2013.28698 -5767.03600 295.07269 DYNA PROP> 21.48103 -3735.40997 2073.01033 18.33905 2699.47740 DYNA INTERN> 686.50454 957.22866 0.00000 382.58510 310.02450 DYNA EXTERN> -1899.01845 -3677.76480 0.00000 -2526.59555 0.00000 DYNA PRESS> 0.00000 -1799.65160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51100 UPDECI: Nonbond update at step 51120 UPDECI: Nonbond update at step 51140 UPDECI: Nonbond update at step 51160 UPDECI: Nonbond update at step 51180 DYNA> 51200 102.40000 -3755.28410 2049.83493 -5805.11903 300.42926 DYNA PROP> 21.30523 -3735.73579 2108.49830 19.54831 1930.04850 DYNA INTERN> 675.29909 938.87907 0.00000 402.43782 313.19149 DYNA EXTERN> -1914.03564 -3680.21675 0.00000 -2540.67411 0.00000 DYNA PRESS> 0.00000 -1286.69900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 51200 102.40000 -3755.28410 2049.83493 -5805.11903 300.42926 DYNA PROP> 21.30523 -3737.37695 2108.49830 17.90715 1930.04850 DYNA INTERN> 675.29909 938.87907 0.00000 402.43782 313.19149 DYNA EXTERN> -1914.03564 -3680.21675 0.00000 -2540.67411 0.00000 DYNA PRESS> 0.00000 -1286.69900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51200 UPDECI: Nonbond update at step 51220 UPDECI: Nonbond update at step 51240 UPDECI: Nonbond update at step 51260 UPDECI: Nonbond update at step 51280 DYNA> 51300 102.60000 -3756.38527 2056.61814 -5813.00340 301.42342 DYNA PROP> 21.07896 -3735.99169 2114.64748 20.39357 2427.05573 DYNA INTERN> 664.06539 944.47306 0.00000 390.90616 286.77176 DYNA EXTERN> -1849.16212 -3712.05294 0.00000 -2538.00471 0.00000 DYNA PRESS> 0.00000 -1618.03715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51300 UPDECI: Nonbond update at step 51320 UPDECI: Nonbond update at step 51340 UPDECI: Nonbond update at step 51360 UPDECI: Nonbond update at step 51380 DYNA> 51400 102.80000 -3756.85381 2056.13133 -5812.98513 301.35208 DYNA PROP> 20.66446 -3734.82529 2112.12270 22.02852 1263.59832 DYNA INTERN> 612.35823 956.21387 0.00000 408.91679 293.37740 DYNA EXTERN> -1828.96094 -3710.74091 0.00000 -2544.14958 0.00000 DYNA PRESS> 0.00000 -842.39888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 51400 102.80000 -3756.85381 2056.13133 -5812.98513 301.35208 DYNA PROP> 20.66446 -3740.83710 2112.12270 16.01670 1263.59832 DYNA INTERN> 612.35823 956.21387 0.00000 408.91679 293.37740 DYNA EXTERN> -1828.96094 -3710.74091 0.00000 -2544.14958 0.00000 DYNA PRESS> 0.00000 -842.39888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51400 UPDECI: Nonbond update at step 51420 UPDECI: Nonbond update at step 51440 UPDECI: Nonbond update at step 51460 UPDECI: Nonbond update at step 51480 DYNA> 51500 103.00000 -3754.31507 2009.39715 -5763.71222 294.50259 DYNA PROP> 21.33623 -3735.40936 2068.58580 18.90571 721.51393 DYNA INTERN> 668.53640 964.96650 0.00000 390.58380 288.63187 DYNA EXTERN> -1837.94220 -3691.20754 0.00000 -2547.28105 0.00000 DYNA PRESS> 0.00000 -481.00929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51500 UPDECI: Nonbond update at step 51520 UPDECI: Nonbond update at step 51540 UPDECI: Nonbond update at step 51560 UPDECI: Nonbond update at step 51580 DYNA> 51600 103.20000 -3754.82861 2036.83253 -5791.66114 298.52359 DYNA PROP> 21.23487 -3735.10976 2094.65272 19.71885 1944.00793 DYNA INTERN> 672.54872 944.83689 0.00000 378.85508 294.27074 DYNA EXTERN> -1860.47222 -3681.34089 0.00000 -2540.35945 0.00000 DYNA PRESS> 0.00000 -1296.00528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 51600 103.20000 -3754.82861 2036.83253 -5791.66114 298.52359 DYNA PROP> 21.23487 -3734.02071 2094.65272 20.80790 1944.00793 DYNA INTERN> 672.54872 944.83689 0.00000 378.85508 294.27074 DYNA EXTERN> -1860.47222 -3681.34089 0.00000 -2540.35945 0.00000 DYNA PRESS> 0.00000 -1296.00528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51600 UPDECI: Nonbond update at step 51620 UPDECI: Nonbond update at step 51640 UPDECI: Nonbond update at step 51660 UPDECI: Nonbond update at step 51680 DYNA> 51700 103.40000 -3753.98369 1987.83603 -5741.81972 291.34254 DYNA PROP> 21.42311 -3736.34708 2047.19727 17.63661 2526.15988 DYNA INTERN> 677.87954 964.13312 0.00000 384.75556 302.01043 DYNA EXTERN> -1837.06326 -3685.74428 0.00000 -2547.79082 0.00000 DYNA PRESS> 0.00000 -1684.10658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51700 UPDECI: Nonbond update at step 51720 UPDECI: Nonbond update at step 51740 UPDECI: Nonbond update at step 51760 UPDECI: Nonbond update at step 51780 DYNA> 51800 103.60000 -3756.66927 2032.04616 -5788.71543 297.82209 DYNA PROP> 21.04858 -3735.98179 2089.13922 20.68749 2812.68065 DYNA INTERN> 677.00320 953.61263 0.00000 398.06852 282.81825 DYNA EXTERN> -1876.40537 -3681.34409 0.00000 -2542.46857 0.00000 DYNA PRESS> 0.00000 -1875.12043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 51800 103.60000 -3756.66927 2032.04616 -5788.71543 297.82209 DYNA PROP> 21.04858 -3736.64854 2089.13922 20.02073 2812.68065 DYNA INTERN> 677.00320 953.61263 0.00000 398.06852 282.81825 DYNA EXTERN> -1876.40537 -3681.34409 0.00000 -2542.46857 0.00000 DYNA PRESS> 0.00000 -1875.12043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51800 UPDECI: Nonbond update at step 51820 UPDECI: Nonbond update at step 51840 UPDECI: Nonbond update at step 51860 UPDECI: Nonbond update at step 51880 DYNA> 51900 103.80000 -3755.22058 2039.92643 -5795.14701 298.97704 DYNA PROP> 21.20227 -3736.32827 2098.18199 18.89232 3254.54415 DYNA INTERN> 661.04811 954.96716 0.00000 387.18909 326.49454 DYNA EXTERN> -1881.04978 -3689.81678 0.00000 -2553.97935 0.00000 DYNA PRESS> 0.00000 -2169.69610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 51900 UPDECI: Nonbond update at step 51920 UPDECI: Nonbond update at step 51940 UPDECI: Nonbond update at step 51960 UPDECI: Nonbond update at step 51980 DYNA> 52000 104.00000 -3756.54059 2066.25168 -5822.79226 302.83534 DYNA PROP> 20.97832 -3735.33340 2123.11013 21.20718 2220.99400 DYNA INTERN> 668.33517 949.28371 0.00000 379.80330 286.13274 DYNA EXTERN> -1839.14196 -3723.71154 0.00000 -2543.49367 0.00000 DYNA PRESS> 0.00000 -1480.66267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 104.00000 -3755.02224 2034.43832 -5789.46056 298.17269 AVER PROP> 21.25085 -3735.55499 2092.82713 19.46725 2124.29704 AVER INTERN> 669.44226 951.68238 0.00000 386.84625 299.75067 AVER EXTERN> -1862.94960 -3693.66542 0.00000 -2540.56710 0.00000 AVER PRESS> 0.00000 -1416.19803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 104.00000 1.27046 24.75819 25.56015 3.62863 FLUC PROP> 0.24487 0.45122 23.97480 1.32723 766.22640 FLUC INTERN> 19.19018 18.83753 0.00000 12.27421 11.35346 FLUC EXTERN> 22.86209 19.27626 0.00000 9.56395 0.00000 FLUC PRESS> 0.00000 510.81760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.69171521E-04 -8.69171521E-04 E AT STEP 0 : -3735.1200 -3735.1200 CORR. COEFFICIENT : -0.55606967 -0.55606967 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 52000 104.00000 -3756.54059 2066.25168 -5822.79226 302.83534 DYNA PROP> 20.97832 -3735.21869 2123.11013 21.32190 2220.99400 DYNA INTERN> 668.33517 949.28371 0.00000 379.80330 286.13274 DYNA EXTERN> -1839.14196 -3723.71154 0.00000 -2543.49367 0.00000 DYNA PRESS> 0.00000 -1480.66267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52000 UPDECI: Nonbond update at step 52020 UPDECI: Nonbond update at step 52040 UPDECI: Nonbond update at step 52060 UPDECI: Nonbond update at step 52080 DYNA> 52100 104.20000 -3752.92793 2046.00254 -5798.93048 299.86757 DYNA PROP> 21.35207 -3735.29184 2106.00378 17.63609 3499.39744 DYNA INTERN> 675.92651 997.02305 0.00000 378.69511 298.72228 DYNA EXTERN> -1860.58870 -3740.58501 0.00000 -2548.12371 0.00000 DYNA PRESS> 0.00000 -2332.93163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52100 UPDECI: Nonbond update at step 52120 UPDECI: Nonbond update at step 52140 UPDECI: Nonbond update at step 52160 UPDECI: Nonbond update at step 52180 DYNA> 52200 104.40000 -3755.48197 2071.60700 -5827.08897 303.62023 DYNA PROP> 21.12214 -3734.65172 2129.06414 20.83025 2572.59235 DYNA INTERN> 657.98515 937.10594 0.00000 395.00860 287.59808 DYNA EXTERN> -1847.89320 -3708.50810 0.00000 -2548.38544 0.00000 DYNA PRESS> 0.00000 -1715.06157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 52200 104.40000 -3755.48197 2071.60700 -5827.08897 303.62023 DYNA PROP> 21.12214 -3731.41052 2129.06414 24.07145 2572.59235 DYNA INTERN> 657.98515 937.10594 0.00000 395.00860 287.59808 DYNA EXTERN> -1847.89320 -3708.50810 0.00000 -2548.38544 0.00000 DYNA PRESS> 0.00000 -1715.06157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52200 UPDECI: Nonbond update at step 52220 UPDECI: Nonbond update at step 52240 UPDECI: Nonbond update at step 52260 UPDECI: Nonbond update at step 52280 DYNA> 52300 104.60000 -3753.81494 2034.19154 -5788.00648 298.13652 DYNA PROP> 21.55286 -3734.72356 2093.32250 19.09138 2209.96777 DYNA INTERN> 672.55245 949.65104 0.00000 389.77448 303.63348 DYNA EXTERN> -1849.41251 -3704.15981 0.00000 -2550.04561 0.00000 DYNA PRESS> 0.00000 -1473.31185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52300 UPDECI: Nonbond update at step 52320 UPDECI: Nonbond update at step 52340 UPDECI: Nonbond update at step 52360 UPDECI: Nonbond update at step 52380 DYNA> 52400 104.80000 -3755.22446 2014.01938 -5769.24384 295.18004 DYNA PROP> 21.21000 -3734.38191 2071.46539 20.84255 1710.82624 DYNA INTERN> 666.76143 958.95118 0.00000 378.43237 318.01230 DYNA EXTERN> -1873.74204 -3671.13174 0.00000 -2546.52735 0.00000 DYNA PRESS> 0.00000 -1140.55082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 52400 104.80000 -3755.22446 2014.01938 -5769.24384 295.18004 DYNA PROP> 21.21000 -3736.36955 2071.46539 18.85491 1710.82624 DYNA INTERN> 666.76143 958.95118 0.00000 378.43237 318.01230 DYNA EXTERN> -1873.74204 -3671.13174 0.00000 -2546.52735 0.00000 DYNA PRESS> 0.00000 -1140.55082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52400 UPDECI: Nonbond update at step 52420 UPDECI: Nonbond update at step 52440 UPDECI: Nonbond update at step 52460 UPDECI: Nonbond update at step 52480 DYNA> 52500 105.00000 -3754.38530 2044.07302 -5798.45832 299.58478 DYNA PROP> 21.16939 -3734.23683 2101.88622 20.14847 2299.28166 DYNA INTERN> 668.77590 926.66945 0.00000 394.10191 314.61230 DYNA EXTERN> -1843.72690 -3728.47098 0.00000 -2530.42001 0.00000 DYNA PRESS> 0.00000 -1532.85444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52500 UPDECI: Nonbond update at step 52520 UPDECI: Nonbond update at step 52540 UPDECI: Nonbond update at step 52560 UPDECI: Nonbond update at step 52580 DYNA> 52600 105.20000 -3754.31519 2035.65885 -5789.97404 298.35157 DYNA PROP> 21.23846 -3733.86016 2093.82939 20.45502 1469.86734 DYNA INTERN> 681.49838 923.56807 0.00000 375.01310 296.07165 DYNA EXTERN> -1851.27423 -3672.42538 0.00000 -2542.42562 0.00000 DYNA PRESS> 0.00000 -979.91156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 52600 105.20000 -3754.31519 2035.65885 -5789.97404 298.35157 DYNA PROP> 21.23846 -3732.74439 2093.82939 21.57079 1469.86734 DYNA INTERN> 681.49838 923.56807 0.00000 375.01310 296.07165 DYNA EXTERN> -1851.27423 -3672.42538 0.00000 -2542.42562 0.00000 DYNA PRESS> 0.00000 -979.91156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52600 UPDECI: Nonbond update at step 52620 UPDECI: Nonbond update at step 52640 UPDECI: Nonbond update at step 52660 UPDECI: Nonbond update at step 52680 DYNA> 52700 105.40000 -3755.79289 2048.41685 -5804.20974 300.22142 DYNA PROP> 21.24210 -3734.47238 2105.60468 21.32052 2108.63052 DYNA INTERN> 652.99788 949.61766 0.00000 372.17185 309.31582 DYNA EXTERN> -1852.88229 -3697.63709 0.00000 -2537.79357 0.00000 DYNA PRESS> 0.00000 -1405.75368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52700 UPDECI: Nonbond update at step 52720 UPDECI: Nonbond update at step 52740 UPDECI: Nonbond update at step 52760 UPDECI: Nonbond update at step 52780 DYNA> 52800 105.60000 -3755.43606 2052.90555 -5808.34161 300.87930 DYNA PROP> 21.18707 -3734.47045 2110.24734 20.96560 1074.36193 DYNA INTERN> 665.80601 924.04652 0.00000 385.31300 314.48188 DYNA EXTERN> -1846.85401 -3723.22776 0.00000 -2527.90725 0.00000 DYNA PRESS> 0.00000 -716.24129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 52800 105.60000 -3755.43606 2052.90555 -5808.34161 300.87930 DYNA PROP> 21.18707 -3735.25594 2110.24734 20.18012 1074.36193 DYNA INTERN> 665.80601 924.04652 0.00000 385.31300 314.48188 DYNA EXTERN> -1846.85401 -3723.22776 0.00000 -2527.90725 0.00000 DYNA PRESS> 0.00000 -716.24129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52800 UPDECI: Nonbond update at step 52820 UPDECI: Nonbond update at step 52840 UPDECI: Nonbond update at step 52860 UPDECI: Nonbond update at step 52880 DYNA> 52900 105.80000 -3754.07238 2006.15654 -5760.22893 294.02764 DYNA PROP> 21.33842 -3734.25993 2064.87997 19.81245 1051.52130 DYNA INTERN> 677.85516 938.72338 0.00000 409.43982 319.72319 DYNA EXTERN> -1853.20368 -3728.55488 0.00000 -2524.21191 0.00000 DYNA PRESS> 0.00000 -701.01420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 52900 UPDECI: Nonbond update at step 52920 UPDECI: Nonbond update at step 52940 UPDECI: Nonbond update at step 52960 UPDECI: Nonbond update at step 52980 DYNA> 53000 106.00000 -3751.98694 2024.39354 -5776.38047 296.70050 DYNA PROP> 21.62828 -3733.70668 2084.03080 18.28025 1340.36070 DYNA INTERN> 680.99202 944.89051 0.00000 391.30914 298.02059 DYNA EXTERN> -1886.25168 -3674.73423 0.00000 -2530.60680 0.00000 DYNA PRESS> 0.00000 -893.57380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 106.00000 -3753.97638 2037.10566 -5791.08204 298.56362 AVER PROP> 21.28777 -3734.46561 2095.64927 19.51077 2045.50047 AVER INTERN> 668.95228 949.71978 0.00000 387.93565 301.13389 AVER EXTERN> -1858.79800 -3700.58054 0.00000 -2539.44511 0.00000 AVER PRESS> 0.00000 -1363.66698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 106.00000 1.12561 24.27465 24.95566 3.55776 FLUC PROP> 0.22613 0.38927 23.61765 1.16425 814.64897 FLUC INTERN> 18.05845 20.95102 0.00000 11.05212 11.65582 FLUC EXTERN> 19.39288 23.79060 0.00000 9.28115 0.00000 FLUC PRESS> 0.00000 543.09931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.25136243E-04 9.25136243E-04 E AT STEP 0 : -3734.9286 -3734.9286 CORR. COEFFICIENT : 0.68605970 0.68605970 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 53000 106.00000 -3751.98694 2024.39354 -5776.38047 296.70050 DYNA PROP> 21.62828 -3733.69606 2084.03080 18.29088 1340.36070 DYNA INTERN> 680.99202 944.89051 0.00000 391.30914 298.02059 DYNA EXTERN> -1886.25168 -3674.73423 0.00000 -2530.60680 0.00000 DYNA PRESS> 0.00000 -893.57380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53000 UPDECI: Nonbond update at step 53020 UPDECI: Nonbond update at step 53040 UPDECI: Nonbond update at step 53060 UPDECI: Nonbond update at step 53080 DYNA> 53100 106.20000 -3752.76193 2058.09084 -5810.85277 301.63927 DYNA PROP> 21.17305 -3732.85495 2115.80948 19.90698 3420.76966 DYNA INTERN> 656.15773 953.78014 0.00000 380.47178 314.99053 DYNA EXTERN> -1897.65419 -3692.25513 0.00000 -2526.34363 0.00000 DYNA PRESS> 0.00000 -2280.51311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53100 UPDECI: Nonbond update at step 53120 UPDECI: Nonbond update at step 53140 UPDECI: Nonbond update at step 53160 UPDECI: Nonbond update at step 53180 DYNA> 53200 106.40000 -3752.80307 2014.77688 -5767.57995 295.29106 DYNA PROP> 21.08138 -3732.68062 2072.21039 20.12245 2282.41316 DYNA INTERN> 677.16670 931.18399 0.00000 391.01462 317.55820 DYNA EXTERN> -1871.37384 -3670.73489 0.00000 -2542.39474 0.00000 DYNA PRESS> 0.00000 -1521.60877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 53200 106.40000 -3752.80307 2014.77688 -5767.57995 295.29106 DYNA PROP> 21.08138 -3728.35647 2072.21039 24.44660 2282.41316 DYNA INTERN> 677.16670 931.18399 0.00000 391.01462 317.55820 DYNA EXTERN> -1871.37384 -3670.73489 0.00000 -2542.39474 0.00000 DYNA PRESS> 0.00000 -1521.60877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53200 UPDECI: Nonbond update at step 53220 UPDECI: Nonbond update at step 53240 UPDECI: Nonbond update at step 53260 UPDECI: Nonbond update at step 53280 DYNA> 53300 106.60000 -3755.05093 2027.36416 -5782.41510 297.13588 DYNA PROP> 21.17138 -3734.30395 2084.38625 20.74698 2069.12111 DYNA INTERN> 656.34521 947.65912 0.00000 387.01624 314.02553 DYNA EXTERN> -1839.97900 -3689.17890 0.00000 -2558.30331 0.00000 DYNA PRESS> 0.00000 -1379.41408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53300 UPDECI: Nonbond update at step 53320 UPDECI: Nonbond update at step 53340 UPDECI: Nonbond update at step 53360 UPDECI: Nonbond update at step 53380 DYNA> 53400 106.80000 -3754.98278 2025.02251 -5780.00529 296.79268 DYNA PROP> 21.33742 -3735.42120 2082.98552 19.56158 784.44582 DYNA INTERN> 689.99149 939.40489 0.00000 385.56531 288.95547 DYNA EXTERN> -1829.00603 -3685.39998 0.00000 -2569.51643 0.00000 DYNA PRESS> 0.00000 -522.96388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 53400 106.80000 -3754.98278 2025.02251 -5780.00529 296.79268 DYNA PROP> 21.33742 -3737.22386 2082.98552 17.75891 784.44582 DYNA INTERN> 689.99149 939.40489 0.00000 385.56531 288.95547 DYNA EXTERN> -1829.00603 -3685.39998 0.00000 -2569.51643 0.00000 DYNA PRESS> 0.00000 -522.96388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53400 UPDECI: Nonbond update at step 53420 UPDECI: Nonbond update at step 53440 UPDECI: Nonbond update at step 53460 UPDECI: Nonbond update at step 53480 DYNA> 53500 107.00000 -3755.96182 2037.84011 -5793.80193 298.67127 DYNA PROP> 21.24572 -3735.45223 2095.26173 20.50959 2800.89813 DYNA INTERN> 688.00979 921.50318 0.00000 398.07142 297.21202 DYNA EXTERN> -1845.51488 -3691.80728 0.00000 -2561.27619 0.00000 DYNA PRESS> 0.00000 -1867.26542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53500 UPDECI: Nonbond update at step 53520 UPDECI: Nonbond update at step 53540 UPDECI: Nonbond update at step 53560 UPDECI: Nonbond update at step 53580 DYNA> 53600 107.20000 -3756.87522 2068.99112 -5825.86634 303.23684 DYNA PROP> 20.99041 -3735.07692 2125.11890 21.79829 1282.09127 DYNA INTERN> 655.56931 920.33006 0.00000 393.71978 300.43103 DYNA EXTERN> -1848.03145 -3699.43636 0.00000 -2548.44871 0.00000 DYNA PRESS> 0.00000 -854.72751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 53600 107.20000 -3756.87522 2068.99112 -5825.86634 303.23684 DYNA PROP> 20.99041 -3739.97435 2125.11890 16.90087 1282.09127 DYNA INTERN> 655.56931 920.33006 0.00000 393.71978 300.43103 DYNA EXTERN> -1848.03145 -3699.43636 0.00000 -2548.44871 0.00000 DYNA PRESS> 0.00000 -854.72751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53600 UPDECI: Nonbond update at step 53620 UPDECI: Nonbond update at step 53640 UPDECI: Nonbond update at step 53660 UPDECI: Nonbond update at step 53680 DYNA> 53700 107.40000 -3755.76075 2085.94162 -5841.70237 305.72115 DYNA PROP> 20.90370 -3734.79880 2142.38166 20.96195 1398.06833 DYNA INTERN> 636.38990 932.01015 0.00000 373.95868 303.26709 DYNA EXTERN> -1845.71419 -3696.56617 0.00000 -2545.04784 0.00000 DYNA PRESS> 0.00000 -932.04555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53700 UPDECI: Nonbond update at step 53720 UPDECI: Nonbond update at step 53740 UPDECI: Nonbond update at step 53760 UPDECI: Nonbond update at step 53780 DYNA> 53800 107.60000 -3754.05694 2042.89117 -5796.94811 299.41156 DYNA PROP> 21.41698 -3734.48516 2101.18916 19.57178 1600.67397 DYNA INTERN> 699.29639 918.03186 0.00000 392.04502 284.74523 DYNA EXTERN> -1827.86720 -3721.74395 0.00000 -2541.45547 0.00000 DYNA PRESS> 0.00000 -1067.11598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 53800 107.60000 -3754.05694 2042.89117 -5796.94811 299.41156 DYNA PROP> 21.41698 -3731.62725 2101.18916 22.42969 1600.67397 DYNA INTERN> 699.29639 918.03186 0.00000 392.04502 284.74523 DYNA EXTERN> -1827.86720 -3721.74395 0.00000 -2541.45547 0.00000 DYNA PRESS> 0.00000 -1067.11598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53800 UPDECI: Nonbond update at step 53820 UPDECI: Nonbond update at step 53840 UPDECI: Nonbond update at step 53860 UPDECI: Nonbond update at step 53880 DYNA> 53900 107.80000 -3753.85394 2054.57031 -5808.42425 301.12329 DYNA PROP> 21.37728 -3734.73192 2112.60861 19.12202 2352.16652 DYNA INTERN> 668.44459 935.73161 0.00000 397.63106 314.39203 DYNA EXTERN> -1876.49700 -3686.93725 0.00000 -2561.18929 0.00000 DYNA PRESS> 0.00000 -1568.11101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 53900 UPDECI: Nonbond update at step 53920 UPDECI: Nonbond update at step 53940 UPDECI: Nonbond update at step 53960 UPDECI: Nonbond update at step 53980 DYNA> 54000 108.00000 -3752.68394 1982.28966 -5734.97360 290.52964 DYNA PROP> 21.70650 -3735.84720 2042.05755 16.83674 3263.20751 DYNA INTERN> 703.88840 920.68641 0.00000 409.87858 314.30835 DYNA EXTERN> -1835.28928 -3690.39754 0.00000 -2558.04851 0.00000 DYNA PRESS> 0.00000 -2175.47167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 108.00000 -3753.94304 2039.17646 -5793.11951 298.86713 AVER PROP> 21.29366 -3734.55288 2097.34340 19.39017 2126.46572 AVER INTERN> 673.83411 944.27265 0.00000 385.39422 300.60647 AVER EXTERN> -1853.51476 -3693.76294 0.00000 -2549.94927 0.00000 AVER PRESS> 0.00000 -1417.64382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 108.00000 1.36584 25.47592 26.00128 3.73382 FLUC PROP> 0.20030 0.98415 24.98383 1.02569 710.69383 FLUC INTERN> 18.13397 21.13966 0.00000 11.07794 11.35649 FLUC EXTERN> 20.16493 21.39108 0.00000 13.57588 0.00000 FLUC PRESS> 0.00000 473.79589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.13443734E-03 -2.13443734E-03 E AT STEP 0 : -3733.4846 -3733.4846 CORR. COEFFICIENT : -0.62608045 -0.62608045 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 54000 108.00000 -3752.68394 1982.28966 -5734.97360 290.52964 DYNA PROP> 21.70650 -3731.34527 2042.05755 21.33866 3263.20751 DYNA INTERN> 703.88840 920.68641 0.00000 409.87858 314.30835 DYNA EXTERN> -1835.28928 -3690.39754 0.00000 -2558.04851 0.00000 DYNA PRESS> 0.00000 -2175.47167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54000 UPDECI: Nonbond update at step 54020 UPDECI: Nonbond update at step 54040 UPDECI: Nonbond update at step 54060 UPDECI: Nonbond update at step 54080 DYNA> 54100 108.20000 -3756.53162 2042.48184 -5799.01346 299.35157 DYNA PROP> 21.02096 -3735.41922 2099.10652 21.11240 1600.84281 DYNA INTERN> 657.85077 956.19344 0.00000 404.60573 279.51373 DYNA EXTERN> -1893.62716 -3660.65149 0.00000 -2542.89848 0.00000 DYNA PRESS> 0.00000 -1067.22854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54100 UPDECI: Nonbond update at step 54120 UPDECI: Nonbond update at step 54140 UPDECI: Nonbond update at step 54160 UPDECI: Nonbond update at step 54180 DYNA> 54200 108.40000 -3756.67227 2052.56393 -5809.23620 300.82923 DYNA PROP> 21.05311 -3735.05569 2108.89886 21.61657 2226.57354 DYNA INTERN> 666.91317 942.74785 0.00000 386.75917 311.56301 DYNA EXTERN> -1875.57615 -3700.26961 0.00000 -2541.37364 0.00000 DYNA PRESS> 0.00000 -1484.38236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 54200 108.40000 -3756.67227 2052.56393 -5809.23620 300.82923 DYNA PROP> 21.05311 -3740.24937 2108.89886 16.42290 2226.57354 DYNA INTERN> 666.91317 942.74785 0.00000 386.75917 311.56301 DYNA EXTERN> -1875.57615 -3700.26961 0.00000 -2541.37364 0.00000 DYNA PRESS> 0.00000 -1484.38236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54200 UPDECI: Nonbond update at step 54220 UPDECI: Nonbond update at step 54240 UPDECI: Nonbond update at step 54260 UPDECI: Nonbond update at step 54280 DYNA> 54300 108.60000 -3753.92450 2025.03527 -5778.95977 296.79455 DYNA PROP> 21.38433 -3735.39633 2083.93326 18.52817 2179.52289 DYNA INTERN> 661.48905 971.51430 0.00000 367.97858 339.29943 DYNA EXTERN> -1847.22211 -3725.49048 0.00000 -2546.52854 0.00000 DYNA PRESS> 0.00000 -1453.01526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54300 UPDECI: Nonbond update at step 54320 UPDECI: Nonbond update at step 54340 UPDECI: Nonbond update at step 54360 UPDECI: Nonbond update at step 54380 DYNA> 54400 108.80000 -3754.12482 2073.41634 -5827.54116 303.88541 DYNA PROP> 21.41511 -3735.18491 2132.00625 18.93991 2701.07464 DYNA INTERN> 714.00651 898.43651 0.00000 352.17890 302.41107 DYNA EXTERN> -1843.67137 -3701.37193 0.00000 -2549.53086 0.00000 DYNA PRESS> 0.00000 -1800.71643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 54400 108.80000 -3754.12482 2073.41634 -5827.54116 303.88541 DYNA PROP> 21.41511 -3735.35751 2132.00625 18.76731 2701.07464 DYNA INTERN> 714.00651 898.43651 0.00000 352.17890 302.41107 DYNA EXTERN> -1843.67137 -3701.37193 0.00000 -2549.53086 0.00000 DYNA PRESS> 0.00000 -1800.71643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54400 UPDECI: Nonbond update at step 54420 UPDECI: Nonbond update at step 54440 UPDECI: Nonbond update at step 54460 UPDECI: Nonbond update at step 54480 DYNA> 54500 109.00000 -3754.13155 2064.47969 -5818.61125 302.57563 DYNA PROP> 21.13759 -3734.39870 2122.06053 19.73286 2012.46005 DYNA INTERN> 650.35676 939.43826 0.00000 392.55437 304.07742 DYNA EXTERN> -1831.54500 -3719.88662 0.00000 -2553.60643 0.00000 DYNA PRESS> 0.00000 -1341.64003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54500 UPDECI: Nonbond update at step 54520 UPDECI: Nonbond update at step 54540 UPDECI: Nonbond update at step 54560 UPDECI: Nonbond update at step 54580 DYNA> 54600 109.20000 -3751.97638 2014.32217 -5766.29855 295.22441 DYNA PROP> 21.37627 -3733.10643 2072.79910 18.86995 1156.13723 DYNA INTERN> 676.52037 946.10247 0.00000 388.23551 312.58581 DYNA EXTERN> -1824.74749 -3722.45632 0.00000 -2542.53891 0.00000 DYNA PRESS> 0.00000 -770.75815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 54600 109.20000 -3751.97638 2014.32217 -5766.29855 295.22441 DYNA PROP> 21.37627 -3734.99683 2072.79910 16.97956 1156.13723 DYNA INTERN> 676.52037 946.10247 0.00000 388.23551 312.58581 DYNA EXTERN> -1824.74749 -3722.45632 0.00000 -2542.53891 0.00000 DYNA PRESS> 0.00000 -770.75815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54600 UPDECI: Nonbond update at step 54620 UPDECI: Nonbond update at step 54640 UPDECI: Nonbond update at step 54660 UPDECI: Nonbond update at step 54680 DYNA> 54700 109.40000 -3752.08250 2030.40067 -5782.48317 297.58092 DYNA PROP> 21.30068 -3732.91750 2088.76868 19.16499 2635.18075 DYNA INTERN> 697.58317 916.46441 0.00000 365.70294 307.81622 DYNA EXTERN> -1850.13393 -3657.91322 0.00000 -2562.00276 0.00000 DYNA PRESS> 0.00000 -1756.78717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54700 UPDECI: Nonbond update at step 54720 UPDECI: Nonbond update at step 54740 UPDECI: Nonbond update at step 54760 UPDECI: Nonbond update at step 54780 DYNA> 54800 109.60000 -3752.53575 2030.29502 -5782.83077 297.56544 DYNA PROP> 21.21139 -3732.29671 2088.07294 20.23904 2924.13859 DYNA INTERN> 672.47426 967.48209 0.00000 376.32471 297.18956 DYNA EXTERN> -1889.95755 -3656.97732 0.00000 -2549.36652 0.00000 DYNA PRESS> 0.00000 -1949.42573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 54800 109.60000 -3752.53575 2030.29502 -5782.83077 297.56544 DYNA PROP> 21.21139 -3737.02830 2088.07294 15.50745 2924.13859 DYNA INTERN> 672.47426 967.48209 0.00000 376.32471 297.18956 DYNA EXTERN> -1889.95755 -3656.97732 0.00000 -2549.36652 0.00000 DYNA PRESS> 0.00000 -1949.42573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54800 UPDECI: Nonbond update at step 54820 UPDECI: Nonbond update at step 54840 UPDECI: Nonbond update at step 54860 UPDECI: Nonbond update at step 54880 DYNA> 54900 109.80000 -3752.85632 2038.63784 -5791.49416 298.78818 DYNA PROP> 20.83734 -3731.63322 2095.61912 21.22310 3034.91156 DYNA INTERN> 650.97264 979.76422 0.00000 416.07769 272.73043 DYNA EXTERN> -1866.01534 -3696.71238 0.00000 -2548.31143 0.00000 DYNA PRESS> 0.00000 -2023.27437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 54900 UPDECI: Nonbond update at step 54920 UPDECI: Nonbond update at step 54940 UPDECI: Nonbond update at step 54960 UPDECI: Nonbond update at step 54980 DYNA> 55000 110.00000 -3752.78720 2071.37382 -5824.16102 303.58606 DYNA PROP> 20.96183 -3731.95968 2128.44341 20.82752 2694.42543 DYNA INTERN> 655.62986 952.43289 0.00000 382.27507 295.78196 DYNA EXTERN> -1920.49167 -3649.49822 0.00000 -2540.29092 0.00000 DYNA PRESS> 0.00000 -1796.28362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 110.00000 -3753.37795 2034.91769 -5788.29564 298.24295 AVER PROP> 21.28216 -3733.97533 2093.12758 19.40262 2149.44900 AVER INTERN> 674.18010 945.27037 0.00000 383.29643 305.26190 AVER EXTERN> -1856.93123 -3690.66907 0.00000 -2548.70415 0.00000 AVER PRESS> 0.00000 -1432.96600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 110.00000 1.83381 24.86871 25.63405 3.64482 FLUC PROP> 0.23121 1.50037 24.21054 1.20575 688.40086 FLUC INTERN> 18.92166 18.75027 0.00000 14.11171 12.60437 FLUC EXTERN> 22.31371 23.74866 0.00000 7.81844 0.00000 FLUC PRESS> 0.00000 458.93390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.98024989E-03 4.98024989E-03 E AT STEP 0 : -3736.4679 -3736.4679 CORR. COEFFICIENT : 0.95820983 0.95820983 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 55000 110.00000 -3752.78720 2071.37382 -5824.16102 303.58606 DYNA PROP> 20.96183 -3737.18543 2128.44341 15.60176 2694.42543 DYNA INTERN> 655.62986 952.43289 0.00000 382.27507 295.78196 DYNA EXTERN> -1920.49167 -3649.49822 0.00000 -2540.29092 0.00000 DYNA PRESS> 0.00000 -1796.28362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55000 UPDECI: Nonbond update at step 55020 UPDECI: Nonbond update at step 55040 UPDECI: Nonbond update at step 55060 UPDECI: Nonbond update at step 55080 DYNA> 55100 110.20000 -3752.93465 2073.98061 -5826.91526 303.96811 DYNA PROP> 21.10926 -3732.14475 2132.02455 20.78991 2295.46979 DYNA INTERN> 672.87542 972.32423 0.00000 378.84898 297.40111 DYNA EXTERN> -1909.59568 -3703.55197 0.00000 -2535.21735 0.00000 DYNA PRESS> 0.00000 -1530.31319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55100 UPDECI: Nonbond update at step 55120 UPDECI: Nonbond update at step 55140 UPDECI: Nonbond update at step 55160 UPDECI: Nonbond update at step 55180 DYNA> 55200 110.40000 -3749.65911 1985.70970 -5735.36881 291.03089 DYNA PROP> 21.78032 -3732.05007 2046.51804 17.60904 1258.64480 DYNA INTERN> 692.65990 937.61508 0.00000 392.34820 302.02116 DYNA EXTERN> -1874.31570 -3650.22892 0.00000 -2535.46852 0.00000 DYNA PRESS> 0.00000 -839.09653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 55200 110.40000 -3749.65911 1985.70970 -5735.36881 291.03089 DYNA PROP> 21.78032 -3727.08770 2046.51804 22.57141 1258.64480 DYNA INTERN> 692.65990 937.61508 0.00000 392.34820 302.02116 DYNA EXTERN> -1874.31570 -3650.22892 0.00000 -2535.46852 0.00000 DYNA PRESS> 0.00000 -839.09653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55200 UPDECI: Nonbond update at step 55220 UPDECI: Nonbond update at step 55240 UPDECI: Nonbond update at step 55260 UPDECI: Nonbond update at step 55280 DYNA> 55300 110.60000 -3750.40079 2053.48691 -5803.88770 300.96450 DYNA PROP> 21.63456 -3731.99778 2113.74647 18.40301 1550.52122 DYNA INTERN> 687.58556 928.09845 0.00000 395.23644 297.50575 DYNA EXTERN> -1882.64439 -3694.03261 0.00000 -2535.63690 0.00000 DYNA PRESS> 0.00000 -1033.68081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55300 UPDECI: Nonbond update at step 55320 UPDECI: Nonbond update at step 55340 UPDECI: Nonbond update at step 55360 UPDECI: Nonbond update at step 55380 DYNA> 55400 110.80000 -3751.82508 2031.89802 -5783.72310 297.80038 DYNA PROP> 21.43283 -3731.63284 2090.55883 20.19224 2794.14406 DYNA INTERN> 694.97295 954.65807 0.00000 393.19814 295.33432 DYNA EXTERN> -1909.71277 -3658.48191 0.00000 -2553.69189 0.00000 DYNA PRESS> 0.00000 -1862.76270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 55400 110.80000 -3751.82508 2031.89802 -5783.72310 297.80038 DYNA PROP> 21.43283 -3734.01233 2090.55883 17.81275 2794.14406 DYNA INTERN> 694.97295 954.65807 0.00000 393.19814 295.33432 DYNA EXTERN> -1909.71277 -3658.48191 0.00000 -2553.69189 0.00000 DYNA PRESS> 0.00000 -1862.76270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55400 UPDECI: Nonbond update at step 55420 UPDECI: Nonbond update at step 55440 UPDECI: Nonbond update at step 55460 UPDECI: Nonbond update at step 55480 DYNA> 55500 111.00000 -3750.82097 2057.84212 -5808.66309 301.60281 DYNA PROP> 21.03202 -3730.43474 2115.82452 20.38624 1242.09449 DYNA INTERN> 654.51492 939.67154 0.00000 369.73925 312.45352 DYNA EXTERN> -1909.91632 -3642.67383 0.00000 -2532.45217 0.00000 DYNA PRESS> 0.00000 -828.06299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55500 UPDECI: Nonbond update at step 55520 UPDECI: Nonbond update at step 55540 UPDECI: Nonbond update at step 55560 UPDECI: Nonbond update at step 55580 DYNA> 55600 111.20000 -3749.48691 2027.22431 -5776.71122 297.11539 DYNA PROP> 21.33580 -3730.02885 2086.70511 19.45806 2116.06525 DYNA INTERN> 656.29445 977.07855 0.00000 410.56624 295.89275 DYNA EXTERN> -1913.43260 -3684.04252 0.00000 -2519.06810 0.00000 DYNA PRESS> 0.00000 -1410.71017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 55600 111.20000 -3749.48691 2027.22431 -5776.71122 297.11539 DYNA PROP> 21.33580 -3729.29859 2086.70511 20.18832 2116.06525 DYNA INTERN> 656.29445 977.07855 0.00000 410.56624 295.89275 DYNA EXTERN> -1913.43260 -3684.04252 0.00000 -2519.06810 0.00000 DYNA PRESS> 0.00000 -1410.71017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55600 UPDECI: Nonbond update at step 55620 UPDECI: Nonbond update at step 55640 UPDECI: Nonbond update at step 55660 UPDECI: Nonbond update at step 55680 DYNA> 55700 111.40000 -3749.32462 2051.83592 -5801.16054 300.72253 DYNA PROP> 21.25635 -3729.74971 2111.61020 19.57491 878.70276 DYNA INTERN> 641.31938 958.09120 0.00000 405.81786 305.27684 DYNA EXTERN> -1866.09143 -3718.56812 0.00000 -2527.00627 0.00000 DYNA PRESS> 0.00000 -585.80184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55700 UPDECI: Nonbond update at step 55720 UPDECI: Nonbond update at step 55740 UPDECI: Nonbond update at step 55760 UPDECI: Nonbond update at step 55780 DYNA> 55800 111.60000 -3748.98938 2039.30725 -5788.29663 298.88629 DYNA PROP> 21.55900 -3729.52751 2099.50446 19.46187 2744.48453 DYNA INTERN> 686.17433 933.53554 0.00000 392.02022 306.13480 DYNA EXTERN> -1916.92891 -3671.59649 0.00000 -2517.63613 0.00000 DYNA PRESS> 0.00000 -1829.65635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 55800 111.60000 -3748.98938 2039.30725 -5788.29663 298.88629 DYNA PROP> 21.55900 -3724.99425 2099.50446 23.99513 2744.48453 DYNA INTERN> 686.17433 933.53554 0.00000 392.02022 306.13480 DYNA EXTERN> -1916.92891 -3671.59649 0.00000 -2517.63613 0.00000 DYNA PRESS> 0.00000 -1829.65635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55800 UPDECI: Nonbond update at step 55820 UPDECI: Nonbond update at step 55840 UPDECI: Nonbond update at step 55860 UPDECI: Nonbond update at step 55880 DYNA> 55900 111.80000 -3749.20469 2033.04839 -5782.25308 297.96898 DYNA PROP> 21.43407 -3730.30673 2092.90568 18.89796 3407.29833 DYNA INTERN> 694.71759 982.80799 0.00000 368.54909 296.10798 DYNA EXTERN> -1905.81758 -3686.83727 0.00000 -2531.78088 0.00000 DYNA PRESS> 0.00000 -2271.53222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 55900 UPDECI: Nonbond update at step 55920 UPDECI: Nonbond update at step 55940 UPDECI: Nonbond update at step 55960 UPDECI: Nonbond update at step 55980 DYNA> 56000 112.00000 -3749.64454 2024.80194 -5774.44648 296.76036 DYNA PROP> 21.19558 -3730.36352 2083.98053 19.28102 1570.15739 DYNA INTERN> 667.38545 963.62369 0.00000 401.14250 329.12458 DYNA EXTERN> -1892.26836 -3710.07280 0.00000 -2533.38155 0.00000 DYNA PRESS> 0.00000 -1046.77159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 112.00000 -3750.57454 2037.32887 -5787.90341 298.59634 AVER PROP> 21.36154 -3730.86323 2096.45937 19.71132 2011.64310 AVER INTERN> 677.24847 945.89610 0.00000 389.96637 301.76192 AVER EXTERN> -1888.65079 -3682.52353 0.00000 -2531.60196 0.00000 AVER PRESS> 0.00000 -1341.09540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 112.00000 1.52445 24.63708 25.43214 3.61088 FLUC PROP> 0.23127 1.09938 23.96687 1.24701 782.93812 FLUC INTERN> 18.72609 20.35844 0.00000 11.86697 9.76121 FLUC EXTERN> 18.57677 22.71677 0.00000 10.80189 0.00000 FLUC PRESS> 0.00000 521.95874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.27180377E-03 3.27180377E-03 E AT STEP 0 : -3732.5008 -3732.5008 CORR. COEFFICIENT : 0.85910870 0.85910870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 56000 112.00000 -3749.64454 2024.80194 -5774.44648 296.76036 DYNA PROP> 21.19558 -3724.64083 2083.98053 25.00371 1570.15739 DYNA INTERN> 667.38545 963.62369 0.00000 401.14250 329.12458 DYNA EXTERN> -1892.26836 -3710.07280 0.00000 -2533.38155 0.00000 DYNA PRESS> 0.00000 -1046.77159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56000 UPDECI: Nonbond update at step 56020 UPDECI: Nonbond update at step 56040 UPDECI: Nonbond update at step 56060 UPDECI: Nonbond update at step 56080 DYNA> 56100 112.20000 -3749.46785 2019.63642 -5769.10427 296.00328 DYNA PROP> 21.33683 -3730.72310 2079.07761 18.74475 2727.70069 DYNA INTERN> 688.67311 931.22804 0.00000 380.81279 307.54719 DYNA EXTERN> -1853.64999 -3675.63570 0.00000 -2548.07971 0.00000 DYNA PRESS> 0.00000 -1818.46713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56100 UPDECI: Nonbond update at step 56120 UPDECI: Nonbond update at step 56140 UPDECI: Nonbond update at step 56160 UPDECI: Nonbond update at step 56180 DYNA> 56200 112.40000 -3750.23693 2043.46275 -5793.69969 299.49534 DYNA PROP> 21.37191 -3730.57341 2102.08515 19.66352 964.38404 DYNA INTERN> 680.95067 915.45400 0.00000 382.59098 311.52541 DYNA EXTERN> -1875.40568 -3662.02218 0.00000 -2546.79287 0.00000 DYNA PRESS> 0.00000 -642.92269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 56200 112.40000 -3750.23693 2043.46275 -5793.69969 299.49534 DYNA PROP> 21.37191 -3730.69933 2102.08515 19.53760 964.38404 DYNA INTERN> 680.95067 915.45400 0.00000 382.59098 311.52541 DYNA EXTERN> -1875.40568 -3662.02218 0.00000 -2546.79287 0.00000 DYNA PRESS> 0.00000 -642.92269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56200 UPDECI: Nonbond update at step 56220 UPDECI: Nonbond update at step 56240 UPDECI: Nonbond update at step 56260 UPDECI: Nonbond update at step 56280 DYNA> 56300 112.60000 -3750.78596 2075.95737 -5826.74333 304.25783 DYNA PROP> 21.19325 -3729.68665 2133.85537 21.09931 2127.89413 DYNA INTERN> 689.51277 959.23154 0.00000 357.08497 303.06095 DYNA EXTERN> -1879.01974 -3711.21382 0.00000 -2545.39999 0.00000 DYNA PRESS> 0.00000 -1418.59609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56300 UPDECI: Nonbond update at step 56320 UPDECI: Nonbond update at step 56340 UPDECI: Nonbond update at step 56360 UPDECI: Nonbond update at step 56380 DYNA> 56400 112.80000 -3749.52047 2080.31150 -5829.83197 304.89599 DYNA PROP> 21.09248 -3728.71510 2138.24549 20.80537 1500.07025 DYNA INTERN> 648.74902 958.95507 0.00000 372.55776 318.82144 DYNA EXTERN> -1915.26115 -3685.33126 0.00000 -2528.32285 0.00000 DYNA PRESS> 0.00000 -1000.04683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 56400 112.80000 -3749.52047 2080.31150 -5829.83197 304.89599 DYNA PROP> 21.09248 -3730.22850 2138.24549 19.29197 1500.07025 DYNA INTERN> 648.74902 958.95507 0.00000 372.55776 318.82144 DYNA EXTERN> -1915.26115 -3685.33126 0.00000 -2528.32285 0.00000 DYNA PRESS> 0.00000 -1000.04683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56400 UPDECI: Nonbond update at step 56420 UPDECI: Nonbond update at step 56440 UPDECI: Nonbond update at step 56460 UPDECI: Nonbond update at step 56480 DYNA> 56500 113.00000 -3747.96797 2078.28359 -5826.25155 304.59877 DYNA PROP> 21.43726 -3728.41055 2137.12459 19.55742 2337.46340 DYNA INTERN> 660.10669 947.35973 0.00000 383.25869 291.05271 DYNA EXTERN> -1910.65901 -3674.21884 0.00000 -2523.15152 0.00000 DYNA PRESS> 0.00000 -1558.30893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56500 UPDECI: Nonbond update at step 56520 UPDECI: Nonbond update at step 56540 UPDECI: Nonbond update at step 56560 UPDECI: Nonbond update at step 56580 DYNA> 56600 113.20000 -3749.83163 2073.46529 -5823.29692 303.89259 DYNA PROP> 20.89999 -3728.52477 2130.62099 21.30686 2776.68092 DYNA INTERN> 647.43210 948.86456 0.00000 388.24394 302.47661 DYNA EXTERN> -1871.00037 -3705.51287 0.00000 -2533.80089 0.00000 DYNA PRESS> 0.00000 -1851.12061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 56600 113.20000 -3749.83163 2073.46529 -5823.29692 303.89259 DYNA PROP> 20.89999 -3729.26840 2130.62099 20.56323 2776.68092 DYNA INTERN> 647.43210 948.86456 0.00000 388.24394 302.47661 DYNA EXTERN> -1871.00037 -3705.51287 0.00000 -2533.80089 0.00000 DYNA PRESS> 0.00000 -1851.12061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56600 UPDECI: Nonbond update at step 56620 UPDECI: Nonbond update at step 56640 UPDECI: Nonbond update at step 56660 UPDECI: Nonbond update at step 56680 DYNA> 56700 113.40000 -3747.01038 2066.68382 -5813.69420 302.89868 DYNA PROP> 21.14412 -3727.42793 2125.64421 19.58245 2685.40754 DYNA INTERN> 676.81648 925.80163 0.00000 385.94522 307.11920 DYNA EXTERN> -1879.79038 -3709.93792 0.00000 -2519.64845 0.00000 DYNA PRESS> 0.00000 -1790.27169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56700 UPDECI: Nonbond update at step 56720 UPDECI: Nonbond update at step 56740 UPDECI: Nonbond update at step 56760 UPDECI: Nonbond update at step 56780 DYNA> 56800 113.60000 -3747.01765 2040.41090 -5787.42855 299.04805 DYNA PROP> 21.26301 -3726.79440 2099.30378 20.22325 1399.22668 DYNA INTERN> 646.01226 963.06523 0.00000 398.18607 289.66925 DYNA EXTERN> -1869.69938 -3712.99631 0.00000 -2501.66567 0.00000 DYNA PRESS> 0.00000 -932.81778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 56800 113.60000 -3747.01765 2040.41090 -5787.42855 299.04805 DYNA PROP> 21.26301 -3717.42838 2099.30378 29.58927 1399.22668 DYNA INTERN> 646.01226 963.06523 0.00000 398.18607 289.66925 DYNA EXTERN> -1869.69938 -3712.99631 0.00000 -2501.66567 0.00000 DYNA PRESS> 0.00000 -932.81778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56800 UPDECI: Nonbond update at step 56820 UPDECI: Nonbond update at step 56840 UPDECI: Nonbond update at step 56860 UPDECI: Nonbond update at step 56880 DYNA> 56900 113.80000 -3748.29744 2035.86138 -5784.15882 298.38126 DYNA PROP> 21.24477 -3728.41480 2094.37336 19.88264 1913.73315 DYNA INTERN> 678.65575 968.99043 0.00000 377.12702 313.87572 DYNA EXTERN> -1906.96921 -3693.40541 0.00000 -2522.43312 0.00000 DYNA PRESS> 0.00000 -1275.82210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 56900 UPDECI: Nonbond update at step 56920 UPDECI: Nonbond update at step 56940 UPDECI: Nonbond update at step 56960 UPDECI: Nonbond update at step 56980 DYNA> 57000 114.00000 -3745.88878 2057.31010 -5803.19888 301.52484 DYNA PROP> 21.49589 -3727.90657 2117.05088 17.98220 1992.61568 DYNA INTERN> 675.79862 948.87227 0.00000 378.06545 300.15927 DYNA EXTERN> -1900.58195 -3694.17231 0.00000 -2511.34023 0.00000 DYNA PRESS> 0.00000 -1328.41045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 114.00000 -3748.41344 2044.85617 -5793.26962 299.69956 AVER PROP> 21.32882 -3728.79164 2103.73715 19.62181 2092.61117 AVER INTERN> 678.17507 950.03768 0.00000 378.12404 305.86009 AVER EXTERN> -1885.00930 -3691.01264 0.00000 -2529.44455 0.00000 AVER PRESS> 0.00000 -1395.07411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 114.00000 1.72185 24.10423 24.85027 3.53278 FLUC PROP> 0.23404 1.30798 23.37049 1.23697 693.38967 FLUC INTERN> 18.97821 20.99519 0.00000 14.00547 12.31335 FLUC EXTERN> 19.50173 16.77018 0.00000 14.45943 0.00000 FLUC PRESS> 0.00000 462.25978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.03812922E-03 4.03812922E-03 E AT STEP 0 : -3730.8127 -3730.8127 CORR. COEFFICIENT : 0.89122899 0.89122899 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 57000 114.00000 -3745.88878 2057.31010 -5803.19888 301.52484 DYNA PROP> 21.49589 -3731.94240 2117.05088 13.94638 1992.61568 DYNA INTERN> 675.79862 948.87227 0.00000 378.06545 300.15927 DYNA EXTERN> -1900.58195 -3694.17231 0.00000 -2511.34023 0.00000 DYNA PRESS> 0.00000 -1328.41045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57000 UPDECI: Nonbond update at step 57020 UPDECI: Nonbond update at step 57040 UPDECI: Nonbond update at step 57060 UPDECI: Nonbond update at step 57080 DYNA> 57100 114.20000 -3745.02670 1997.26787 -5742.29457 292.72489 DYNA PROP> 21.71520 -3728.19205 2058.44599 16.83465 2407.46326 DYNA INTERN> 707.08958 951.06888 0.00000 386.35889 301.97952 DYNA EXTERN> -1853.35489 -3712.40546 0.00000 -2523.03109 0.00000 DYNA PRESS> 0.00000 -1604.97551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57100 UPDECI: Nonbond update at step 57120 UPDECI: Nonbond update at step 57140 UPDECI: Nonbond update at step 57160 UPDECI: Nonbond update at step 57180 DYNA> 57200 114.40000 -3748.59740 2072.77428 -5821.37168 303.79131 DYNA PROP> 21.15511 -3727.99464 2130.68611 20.60277 2310.47876 DYNA INTERN> 676.36453 962.31958 0.00000 374.00045 309.19273 DYNA EXTERN> -1878.35000 -3738.58874 0.00000 -2526.31024 0.00000 DYNA PRESS> 0.00000 -1540.31918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 57200 114.40000 -3748.59740 2072.77428 -5821.37168 303.79131 DYNA PROP> 21.15511 -3727.45648 2130.68611 21.14093 2310.47876 DYNA INTERN> 676.36453 962.31958 0.00000 374.00045 309.19273 DYNA EXTERN> -1878.35000 -3738.58874 0.00000 -2526.31024 0.00000 DYNA PRESS> 0.00000 -1540.31918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57200 UPDECI: Nonbond update at step 57220 UPDECI: Nonbond update at step 57240 UPDECI: Nonbond update at step 57260 UPDECI: Nonbond update at step 57280 DYNA> 57300 114.60000 -3746.47874 2016.41592 -5762.89466 295.53128 DYNA PROP> 21.56137 -3728.25007 2076.50605 18.22867 2423.59340 DYNA INTERN> 694.25124 996.15220 0.00000 377.02671 298.68280 DYNA EXTERN> -1907.31277 -3698.64223 0.00000 -2523.05261 0.00000 DYNA PRESS> 0.00000 -1615.72893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57300 UPDECI: Nonbond update at step 57320 UPDECI: Nonbond update at step 57340 UPDECI: Nonbond update at step 57360 UPDECI: Nonbond update at step 57380 DYNA> 57400 114.80000 -3746.66374 2029.09520 -5775.75894 297.38959 DYNA PROP> 21.50411 -3727.94633 2089.23385 18.71741 3058.58082 DYNA INTERN> 681.44551 931.54816 0.00000 392.36565 318.97872 DYNA EXTERN> -1868.20971 -3710.97766 0.00000 -2520.90961 0.00000 DYNA PRESS> 0.00000 -2039.05388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 57400 114.80000 -3746.66374 2029.09520 -5775.75894 297.38959 DYNA PROP> 21.50411 -3725.38660 2089.23385 21.27714 3058.58082 DYNA INTERN> 681.44551 931.54816 0.00000 392.36565 318.97872 DYNA EXTERN> -1868.20971 -3710.97766 0.00000 -2520.90961 0.00000 DYNA PRESS> 0.00000 -2039.05388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57400 UPDECI: Nonbond update at step 57420 UPDECI: Nonbond update at step 57440 UPDECI: Nonbond update at step 57460 UPDECI: Nonbond update at step 57480 DYNA> 57500 115.00000 -3744.72983 1975.21577 -5719.94560 289.49288 DYNA PROP> 21.67510 -3727.46108 2036.61368 17.26875 1757.86777 DYNA INTERN> 733.96683 977.62658 0.00000 385.30649 303.96805 DYNA EXTERN> -1862.36727 -3743.21003 0.00000 -2515.23625 0.00000 DYNA PRESS> 0.00000 -1171.91185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57500 UPDECI: Nonbond update at step 57520 UPDECI: Nonbond update at step 57540 UPDECI: Nonbond update at step 57560 UPDECI: Nonbond update at step 57580 DYNA> 57600 115.20000 -3746.59018 2038.72135 -5785.31153 298.80042 DYNA PROP> 21.44591 -3727.58887 2098.46376 19.00130 2641.67702 DYNA INTERN> 710.35210 947.68565 0.00000 385.83681 285.09492 DYNA EXTERN> -1897.76396 -3681.92824 0.00000 -2534.58880 0.00000 DYNA PRESS> 0.00000 -1761.11801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 57600 115.20000 -3746.59018 2038.72135 -5785.31153 298.80042 DYNA PROP> 21.44591 -3727.32119 2098.46376 19.26899 2641.67702 DYNA INTERN> 710.35210 947.68565 0.00000 385.83681 285.09492 DYNA EXTERN> -1897.76396 -3681.92824 0.00000 -2534.58880 0.00000 DYNA PRESS> 0.00000 -1761.11801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57600 UPDECI: Nonbond update at step 57620 UPDECI: Nonbond update at step 57640 UPDECI: Nonbond update at step 57660 UPDECI: Nonbond update at step 57680 DYNA> 57700 115.40000 -3747.45474 2042.24329 -5789.69804 299.31661 DYNA PROP> 21.26471 -3727.12907 2100.89742 20.32568 2488.60963 DYNA INTERN> 669.42348 966.34135 0.00000 368.24847 291.48213 DYNA EXTERN> -1868.00294 -3686.31133 0.00000 -2530.87919 0.00000 DYNA PRESS> 0.00000 -1659.07309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57700 UPDECI: Nonbond update at step 57720 UPDECI: Nonbond update at step 57740 UPDECI: Nonbond update at step 57760 UPDECI: Nonbond update at step 57780 DYNA> 57800 115.60000 -3746.23816 2011.89645 -5758.13460 294.86889 DYNA PROP> 21.49678 -3727.19783 2071.40467 19.04033 1612.82561 DYNA INTERN> 683.08198 953.31120 0.00000 388.72795 293.46817 DYNA EXTERN> -1874.47681 -3668.46962 0.00000 -2533.77749 0.00000 DYNA PRESS> 0.00000 -1075.21707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 57800 115.60000 -3746.23816 2011.89645 -5758.13460 294.86889 DYNA PROP> 21.49678 -3730.56658 2071.40467 15.67157 1612.82561 DYNA INTERN> 683.08198 953.31120 0.00000 388.72795 293.46817 DYNA EXTERN> -1874.47681 -3668.46962 0.00000 -2533.77749 0.00000 DYNA PRESS> 0.00000 -1075.21707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57800 UPDECI: Nonbond update at step 57820 UPDECI: Nonbond update at step 57840 UPDECI: Nonbond update at step 57860 UPDECI: Nonbond update at step 57880 DYNA> 57900 115.80000 -3746.81671 2049.26692 -5796.08363 300.34601 DYNA PROP> 21.30694 -3726.94125 2108.26745 19.87547 1368.61770 DYNA INTERN> 642.77224 974.90967 0.00000 373.77652 276.48181 DYNA EXTERN> -1833.93405 -3713.15009 0.00000 -2516.93973 0.00000 DYNA PRESS> 0.00000 -912.41180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 57900 UPDECI: Nonbond update at step 57920 UPDECI: Nonbond update at step 57940 UPDECI: Nonbond update at step 57960 UPDECI: Nonbond update at step 57980 DYNA> 58000 116.00000 -3747.31555 2042.94569 -5790.26124 299.41955 DYNA PROP> 21.31043 -3726.75175 2101.15929 20.56380 2087.98439 DYNA INTERN> 675.66244 966.21464 0.00000 378.94016 302.80178 DYNA EXTERN> -1900.42420 -3693.88303 0.00000 -2519.57302 0.00000 DYNA PRESS> 0.00000 -1391.98960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 116.00000 -3747.03052 2042.98589 -5790.01641 299.42545 AVER PROP> 21.30783 -3727.37753 2101.93404 19.65299 2144.85727 AVER INTERN> 674.98589 955.11101 0.00000 381.43109 305.51990 AVER EXTERN> -1878.39704 -3705.54695 0.00000 -2523.12032 0.00000 AVER PRESS> 0.00000 -1429.90484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 116.00000 1.15479 23.51535 24.18909 3.44647 FLUC PROP> 0.21411 0.58793 22.89085 1.12156 776.07862 FLUC INTERN> 18.91072 20.95933 0.00000 11.69937 11.26984 FLUC EXTERN> 20.54268 21.65379 0.00000 7.75440 0.00000 FLUC PRESS> 0.00000 517.38575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68874037E-03 1.68874037E-03 E AT STEP 0 : -3728.2227 -3728.2227 CORR. COEFFICIENT : 0.82917081 0.82917081 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 58000 116.00000 -3747.31555 2042.94569 -5790.26124 299.41955 DYNA PROP> 21.31043 -3726.00516 2101.15929 21.31040 2087.98439 DYNA INTERN> 675.66244 966.21464 0.00000 378.94016 302.80178 DYNA EXTERN> -1900.42420 -3693.88303 0.00000 -2519.57302 0.00000 DYNA PRESS> 0.00000 -1391.98960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58000 UPDECI: Nonbond update at step 58020 UPDECI: Nonbond update at step 58040 UPDECI: Nonbond update at step 58060 UPDECI: Nonbond update at step 58080 DYNA> 58100 116.20000 -3747.64631 2052.63668 -5800.28299 300.83989 DYNA PROP> 20.89992 -3726.75834 2110.13873 20.88797 2402.68165 DYNA INTERN> 654.56627 968.76773 0.00000 390.44349 319.79193 DYNA EXTERN> -1893.70209 -3716.19807 0.00000 -2523.95225 0.00000 DYNA PRESS> 0.00000 -1601.78777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58100 UPDECI: Nonbond update at step 58120 UPDECI: Nonbond update at step 58140 UPDECI: Nonbond update at step 58160 UPDECI: Nonbond update at step 58180 DYNA> 58200 116.40000 -3746.25941 2053.66658 -5799.92598 300.99083 DYNA PROP> 21.36913 -3726.83961 2112.58120 19.41980 2179.63770 DYNA INTERN> 674.27098 958.58163 0.00000 377.38823 307.75729 DYNA EXTERN> -1882.55034 -3723.53783 0.00000 -2511.83595 0.00000 DYNA PRESS> 0.00000 -1453.09180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 58200 116.40000 -3746.25941 2053.66658 -5799.92598 300.99083 DYNA PROP> 21.36913 -3725.04744 2112.58120 21.21197 2179.63770 DYNA INTERN> 674.27098 958.58163 0.00000 377.38823 307.75729 DYNA EXTERN> -1882.55034 -3723.53783 0.00000 -2511.83595 0.00000 DYNA PRESS> 0.00000 -1453.09180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58200 UPDECI: Nonbond update at step 58220 UPDECI: Nonbond update at step 58240 UPDECI: Nonbond update at step 58260 UPDECI: Nonbond update at step 58280 DYNA> 58300 116.60000 -3746.60777 2027.56695 -5774.17472 297.16560 DYNA PROP> 21.21070 -3726.07561 2085.78986 20.53216 1101.51166 DYNA INTERN> 667.90817 969.85779 0.00000 409.48011 293.24825 DYNA EXTERN> -1913.51721 -3702.60009 0.00000 -2498.55174 0.00000 DYNA PRESS> 0.00000 -734.34111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58300 UPDECI: Nonbond update at step 58320 UPDECI: Nonbond update at step 58340 UPDECI: Nonbond update at step 58360 UPDECI: Nonbond update at step 58380 DYNA> 58400 116.80000 -3745.75593 2070.48613 -5816.24206 303.45595 DYNA PROP> 21.56726 -3726.47650 2130.11675 19.27943 1776.02310 DYNA INTERN> 695.33836 950.57284 0.00000 356.81259 293.06758 DYNA EXTERN> -1918.06059 -3694.10748 0.00000 -2499.86535 0.00000 DYNA PRESS> 0.00000 -1184.01540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 58400 116.80000 -3745.75593 2070.48613 -5816.24206 303.45595 DYNA PROP> 21.56726 -3728.95845 2130.11675 16.79748 1776.02310 DYNA INTERN> 695.33836 950.57284 0.00000 356.81259 293.06758 DYNA EXTERN> -1918.06059 -3694.10748 0.00000 -2499.86535 0.00000 DYNA PRESS> 0.00000 -1184.01540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58400 UPDECI: Nonbond update at step 58420 UPDECI: Nonbond update at step 58440 UPDECI: Nonbond update at step 58460 UPDECI: Nonbond update at step 58480 DYNA> 58500 117.00000 -3746.29180 2012.34958 -5758.64138 294.93531 DYNA PROP> 21.21315 -3726.73075 2071.23940 19.56105 1193.81021 DYNA INTERN> 641.42492 984.83813 0.00000 384.43547 310.64474 DYNA EXTERN> -1887.31950 -3679.37952 0.00000 -2513.28563 0.00000 DYNA PRESS> 0.00000 -795.87347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58500 UPDECI: Nonbond update at step 58520 UPDECI: Nonbond update at step 58540 UPDECI: Nonbond update at step 58560 UPDECI: Nonbond update at step 58580 DYNA> 58600 117.20000 -3746.89265 2029.09723 -5775.98987 297.38989 DYNA PROP> 21.30725 -3726.96476 2087.57127 19.92789 2141.88181 DYNA INTERN> 690.94305 937.78092 0.00000 379.61727 295.65146 DYNA EXTERN> -1882.19346 -3666.61293 0.00000 -2531.17618 0.00000 DYNA PRESS> 0.00000 -1427.92120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 58600 117.20000 -3746.89265 2029.09723 -5775.98987 297.38989 DYNA PROP> 21.30725 -3724.78732 2087.57127 22.10533 2141.88181 DYNA INTERN> 690.94305 937.78092 0.00000 379.61727 295.65146 DYNA EXTERN> -1882.19346 -3666.61293 0.00000 -2531.17618 0.00000 DYNA PRESS> 0.00000 -1427.92120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58600 UPDECI: Nonbond update at step 58620 UPDECI: Nonbond update at step 58640 UPDECI: Nonbond update at step 58660 UPDECI: Nonbond update at step 58680 DYNA> 58700 117.40000 -3745.68333 2062.98910 -5808.67243 302.35717 DYNA PROP> 21.22194 -3725.72589 2121.20544 19.95744 2096.45186 DYNA INTERN> 669.24288 925.26562 0.00000 397.46396 303.68995 DYNA EXTERN> -1864.24651 -3711.05532 0.00000 -2529.03301 0.00000 DYNA PRESS> 0.00000 -1397.63457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58700 UPDECI: Nonbond update at step 58720 UPDECI: Nonbond update at step 58740 UPDECI: Nonbond update at step 58760 UPDECI: Nonbond update at step 58780 DYNA> 58800 117.60000 -3746.49182 2053.41217 -5799.90399 300.95355 DYNA PROP> 21.13077 -3725.73058 2111.34492 20.76123 1620.46238 DYNA INTERN> 665.70415 947.71631 0.00000 398.33368 326.81561 DYNA EXTERN> -1884.00314 -3725.64433 0.00000 -2528.82627 0.00000 DYNA PRESS> 0.00000 -1080.30825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 58800 117.60000 -3746.49182 2053.41217 -5799.90399 300.95355 DYNA PROP> 21.13077 -3723.12499 2111.34492 23.36682 1620.46238 DYNA INTERN> 665.70415 947.71631 0.00000 398.33368 326.81561 DYNA EXTERN> -1884.00314 -3725.64433 0.00000 -2528.82627 0.00000 DYNA PRESS> 0.00000 -1080.30825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58800 UPDECI: Nonbond update at step 58820 UPDECI: Nonbond update at step 58840 UPDECI: Nonbond update at step 58860 UPDECI: Nonbond update at step 58880 DYNA> 58900 117.80000 -3745.46234 2061.61185 -5807.07419 302.15532 DYNA PROP> 21.58888 -3726.63997 2121.62463 18.82237 2160.06663 DYNA INTERN> 685.16790 934.34945 0.00000 395.63506 292.43019 DYNA EXTERN> -1876.38120 -3703.76585 0.00000 -2534.50974 0.00000 DYNA PRESS> 0.00000 -1440.04442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 58900 UPDECI: Nonbond update at step 58920 UPDECI: Nonbond update at step 58940 UPDECI: Nonbond update at step 58960 UPDECI: Nonbond update at step 58980 DYNA> 59000 118.00000 -3746.68320 2026.46268 -5773.14587 297.00376 DYNA PROP> 21.30130 -3726.80655 2085.14638 19.87665 3503.43760 DYNA INTERN> 671.73849 957.51263 0.00000 391.12766 297.60331 DYNA EXTERN> -1861.39782 -3691.71527 0.00000 -2538.01487 0.00000 DYNA PRESS> 0.00000 -2335.62507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 118.00000 -3746.06202 2044.97466 -5791.03668 299.71692 AVER PROP> 21.30505 -3726.44010 2103.83911 19.62192 2081.77599 AVER INTERN> 672.43069 954.76294 0.00000 385.15099 305.20451 AVER EXTERN> -1885.73669 -3702.41389 0.00000 -2520.43523 0.00000 AVER PRESS> 0.00000 -1387.85066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 118.00000 1.06351 25.06382 25.67926 3.67342 FLUC PROP> 0.20495 0.43903 24.48668 1.07757 699.52701 FLUC INTERN> 17.83164 20.62054 0.00000 14.39908 12.97002 FLUC EXTERN> 19.85768 18.05575 0.00000 14.00413 0.00000 FLUC PRESS> 0.00000 466.35134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.97718134E-04 3.97718134E-04 E AT STEP 0 : -3726.6392 -3726.6392 CORR. COEFFICIENT : 0.26151378 0.26151378 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 59000 118.00000 -3746.68320 2026.46268 -5773.14587 297.00376 DYNA PROP> 21.30130 -3722.79925 2085.14638 23.88395 3503.43760 DYNA INTERN> 671.73849 957.51263 0.00000 391.12766 297.60331 DYNA EXTERN> -1861.39782 -3691.71527 0.00000 -2538.01487 0.00000 DYNA PRESS> 0.00000 -2335.62507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59000 UPDECI: Nonbond update at step 59020 UPDECI: Nonbond update at step 59040 UPDECI: Nonbond update at step 59060 UPDECI: Nonbond update at step 59080 DYNA> 59100 118.20000 -3746.87305 2049.82007 -5796.69312 300.42708 DYNA PROP> 21.29823 -3726.88775 2108.48502 19.98529 1245.73375 DYNA INTERN> 643.84195 1003.62260 0.00000 355.42672 301.08461 DYNA EXTERN> -1869.88289 -3694.48470 0.00000 -2536.30140 0.00000 DYNA PRESS> 0.00000 -830.48916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59100 UPDECI: Nonbond update at step 59120 UPDECI: Nonbond update at step 59140 UPDECI: Nonbond update at step 59160 UPDECI: Nonbond update at step 59180 DYNA> 59200 118.40000 -3745.54879 1994.25234 -5739.80113 292.28293 DYNA PROP> 21.66609 -3727.02086 2053.78751 18.52793 2834.66455 DYNA INTERN> 727.43672 952.54200 0.00000 370.84744 298.12709 DYNA EXTERN> -1872.45407 -3688.23382 0.00000 -2528.06649 0.00000 DYNA PRESS> 0.00000 -1889.77637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 59200 118.40000 -3745.54879 1994.25234 -5739.80113 292.28293 DYNA PROP> 21.66609 -3727.01617 2053.78751 18.53262 2834.66455 DYNA INTERN> 727.43672 952.54200 0.00000 370.84744 298.12709 DYNA EXTERN> -1872.45407 -3688.23382 0.00000 -2528.06649 0.00000 DYNA PRESS> 0.00000 -1889.77637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59200 UPDECI: Nonbond update at step 59220 UPDECI: Nonbond update at step 59240 UPDECI: Nonbond update at step 59260 UPDECI: Nonbond update at step 59280 DYNA> 59300 118.60000 -3745.16150 2014.05869 -5759.22019 295.18580 DYNA PROP> 21.57561 -3726.63362 2073.41167 18.52788 1404.73552 DYNA INTERN> 666.81864 958.39334 0.00000 378.58410 310.68003 DYNA EXTERN> -1877.23980 -3675.90383 0.00000 -2520.55266 0.00000 DYNA PRESS> 0.00000 -936.49034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59300 UPDECI: Nonbond update at step 59320 UPDECI: Nonbond update at step 59340 UPDECI: Nonbond update at step 59360 UPDECI: Nonbond update at step 59380 DYNA> 59400 118.80000 -3743.56138 2035.06247 -5778.62385 298.26417 DYNA PROP> 21.61005 -3726.05961 2095.32267 17.50177 2390.52615 DYNA INTERN> 663.99879 951.22982 0.00000 364.52252 318.57989 DYNA EXTERN> -1856.50057 -3713.61533 0.00000 -2506.83898 0.00000 DYNA PRESS> 0.00000 -1593.68410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 59400 118.80000 -3743.56138 2035.06247 -5778.62385 298.26417 DYNA PROP> 21.61005 -3722.40374 2095.32267 21.15764 2390.52615 DYNA INTERN> 663.99879 951.22982 0.00000 364.52252 318.57989 DYNA EXTERN> -1856.50057 -3713.61533 0.00000 -2506.83898 0.00000 DYNA PRESS> 0.00000 -1593.68410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59400 UPDECI: Nonbond update at step 59420 UPDECI: Nonbond update at step 59440 UPDECI: Nonbond update at step 59460 UPDECI: Nonbond update at step 59480 DYNA> 59500 119.00000 -3746.33953 2087.50055 -5833.84007 305.94963 DYNA PROP> 21.01979 -3725.00968 2144.66784 21.32985 2003.30238 DYNA INTERN> 666.35808 941.93441 0.00000 369.57328 313.35607 DYNA EXTERN> -1899.96500 -3714.98122 0.00000 -2510.11570 0.00000 DYNA PRESS> 0.00000 -1335.53492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59500 UPDECI: Nonbond update at step 59520 UPDECI: Nonbond update at step 59540 UPDECI: Nonbond update at step 59560 UPDECI: Nonbond update at step 59580 DYNA> 59600 119.20000 -3745.02606 2059.18897 -5804.21503 301.80021 DYNA PROP> 21.45834 -3725.00132 2118.42733 20.02474 2071.03250 DYNA INTERN> 688.78351 923.42572 0.00000 392.27148 293.00135 DYNA EXTERN> -1839.82821 -3760.88341 0.00000 -2500.98546 0.00000 DYNA PRESS> 0.00000 -1380.68833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 59600 119.20000 -3745.02606 2059.18897 -5804.21503 301.80021 DYNA PROP> 21.45834 -3721.76804 2118.42733 23.25802 2071.03250 DYNA INTERN> 688.78351 923.42572 0.00000 392.27148 293.00135 DYNA EXTERN> -1839.82821 -3760.88341 0.00000 -2500.98546 0.00000 DYNA PRESS> 0.00000 -1380.68833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59600 UPDECI: Nonbond update at step 59620 UPDECI: Nonbond update at step 59640 UPDECI: Nonbond update at step 59660 UPDECI: Nonbond update at step 59680 DYNA> 59700 119.40000 -3746.48866 2067.91691 -5814.40557 303.07940 DYNA PROP> 21.25372 -3725.08569 2125.84457 21.40297 2518.71474 DYNA INTERN> 657.91163 970.71696 0.00000 385.20413 312.65564 DYNA EXTERN> -1883.36545 -3744.36812 0.00000 -2513.16035 0.00000 DYNA PRESS> 0.00000 -1679.14316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59700 UPDECI: Nonbond update at step 59720 UPDECI: Nonbond update at step 59740 UPDECI: Nonbond update at step 59760 UPDECI: Nonbond update at step 59780 DYNA> 59800 119.60000 -3746.62938 2087.28689 -5833.91627 305.91832 DYNA PROP> 20.95629 -3725.03158 2144.83961 21.59780 2239.71758 DYNA INTERN> 646.83435 967.20248 0.00000 373.57363 303.00641 DYNA EXTERN> -1880.08918 -3727.07071 0.00000 -2517.37324 0.00000 DYNA PRESS> 0.00000 -1493.14505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 59800 119.60000 -3746.62938 2087.28689 -5833.91627 305.91832 DYNA PROP> 20.95629 -3730.41348 2144.83961 16.21590 2239.71758 DYNA INTERN> 646.83435 967.20248 0.00000 373.57363 303.00641 DYNA EXTERN> -1880.08918 -3727.07071 0.00000 -2517.37324 0.00000 DYNA PRESS> 0.00000 -1493.14505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59800 UPDECI: Nonbond update at step 59820 UPDECI: Nonbond update at step 59840 UPDECI: Nonbond update at step 59860 UPDECI: Nonbond update at step 59880 DYNA> 59900 119.80000 -3743.51916 2004.17553 -5747.69469 293.73730 DYNA PROP> 21.60031 -3725.04318 2064.17486 18.47598 4363.25891 DYNA INTERN> 726.11542 983.16500 0.00000 355.17371 304.58892 DYNA EXTERN> -1904.77656 -3677.57663 0.00000 -2534.38454 0.00000 DYNA PRESS> 0.00000 -2908.83927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 59900 UPDECI: Nonbond update at step 59920 UPDECI: Nonbond update at step 59940 UPDECI: Nonbond update at step 59960 UPDECI: Nonbond update at step 59980 DYNA> 60000 120.00000 -3746.18651 2051.05488 -5797.24139 300.60806 DYNA PROP> 21.38532 -3725.50359 2109.26596 20.68292 693.57297 DYNA INTERN> 670.02717 948.14116 0.00000 391.82858 321.41290 DYNA EXTERN> -1878.07849 -3726.43491 0.00000 -2524.13780 0.00000 DYNA PRESS> 0.00000 -462.38198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 120.00000 -3745.36912 2050.79893 -5796.16805 300.57055 AVER PROP> 21.35678 -3725.71658 2109.76809 19.65254 2128.01707 AVER INTERN> 672.54227 960.17332 0.00000 379.90878 306.32143 AVER EXTERN> -1881.37204 -3713.83188 0.00000 -2519.90993 0.00000 AVER PRESS> 0.00000 -1418.67805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 120.00000 1.39909 24.91502 25.56649 3.65161 FLUC PROP> 0.23435 0.90300 24.25590 1.21999 793.07082 FLUC INTERN> 19.58329 19.95140 0.00000 10.96947 11.55863 FLUC EXTERN> 20.04745 27.68696 0.00000 12.52817 0.00000 FLUC PRESS> 0.00000 528.71388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.68426663E-03 2.68426663E-03 E AT STEP 0 : -3727.0601 -3727.0601 CORR. COEFFICIENT : 0.85811389 0.85811389 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 60000 120.00000 -3746.18651 2051.05488 -5797.24139 300.60806 DYNA PROP> 21.38532 -3733.96999 2109.26596 12.21652 693.57297 DYNA INTERN> 670.02717 948.14116 0.00000 391.82858 321.41290 DYNA EXTERN> -1878.07849 -3726.43491 0.00000 -2524.13780 0.00000 DYNA PRESS> 0.00000 -462.38198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60000 UPDECI: Nonbond update at step 60020 UPDECI: Nonbond update at step 60040 UPDECI: Nonbond update at step 60060 UPDECI: Nonbond update at step 60080 DYNA> 60100 120.20000 -3744.63040 2034.92629 -5779.55669 298.24421 DYNA PROP> 21.46965 -3725.25150 2093.89451 19.37889 2150.69744 DYNA INTERN> 678.52461 965.34589 0.00000 362.98442 321.72594 DYNA EXTERN> -1863.59016 -3698.07568 0.00000 -2546.47170 0.00000 DYNA PRESS> 0.00000 -1433.79829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60100 UPDECI: Nonbond update at step 60120 UPDECI: Nonbond update at step 60140 UPDECI: Nonbond update at step 60160 UPDECI: Nonbond update at step 60180 DYNA> 60200 120.40000 -3745.53809 2067.32325 -5812.86134 302.99239 DYNA PROP> 21.36945 -3725.94726 2126.63400 19.59083 2175.34132 DYNA INTERN> 674.16623 968.94782 0.00000 384.62249 301.85484 DYNA EXTERN> -1863.27172 -3738.87061 0.00000 -2540.31038 0.00000 DYNA PRESS> 0.00000 -1450.22755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 60200 120.40000 -3745.53809 2067.32325 -5812.86134 302.99239 DYNA PROP> 21.36945 -3717.50094 2126.63400 28.03715 2175.34132 DYNA INTERN> 674.16623 968.94782 0.00000 384.62249 301.85484 DYNA EXTERN> -1863.27172 -3738.87061 0.00000 -2540.31038 0.00000 DYNA PRESS> 0.00000 -1450.22755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60200 UPDECI: Nonbond update at step 60220 UPDECI: Nonbond update at step 60240 UPDECI: Nonbond update at step 60260 UPDECI: Nonbond update at step 60280 DYNA> 60300 120.60000 -3743.48363 2019.07626 -5762.55989 295.92119 DYNA PROP> 21.74248 -3725.67439 2080.01456 17.80924 1650.51210 DYNA INTERN> 700.26320 989.56828 0.00000 381.36016 294.13508 DYNA EXTERN> -1883.65200 -3715.29353 0.00000 -2528.94107 0.00000 DYNA PRESS> 0.00000 -1100.34140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60300 UPDECI: Nonbond update at step 60320 UPDECI: Nonbond update at step 60340 UPDECI: Nonbond update at step 60360 UPDECI: Nonbond update at step 60380 DYNA> 60400 120.80000 -3745.71336 2063.77791 -5809.49126 302.47278 DYNA PROP> 21.25813 -3725.23257 2122.53392 20.48079 2043.81871 DYNA INTERN> 670.41605 923.00488 0.00000 371.90995 311.52529 DYNA EXTERN> -1867.64201 -3704.19282 0.00000 -2514.51260 0.00000 DYNA PRESS> 0.00000 -1362.54580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 60400 120.80000 -3745.71336 2063.77791 -5809.49126 302.47278 DYNA PROP> 21.25813 -3725.72141 2122.53392 19.99195 2043.81871 DYNA INTERN> 670.41605 923.00488 0.00000 371.90995 311.52529 DYNA EXTERN> -1867.64201 -3704.19282 0.00000 -2514.51260 0.00000 DYNA PRESS> 0.00000 -1362.54580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60400 UPDECI: Nonbond update at step 60420 UPDECI: Nonbond update at step 60440 UPDECI: Nonbond update at step 60460 UPDECI: Nonbond update at step 60480 DYNA> 60500 121.00000 -3743.71738 2014.83919 -5758.55656 295.30019 DYNA PROP> 21.45689 -3724.39837 2074.69093 19.31900 1462.01184 DYNA INTERN> 659.52172 1006.02694 0.00000 371.58817 314.88071 DYNA EXTERN> -1858.60042 -3731.38859 0.00000 -2520.58509 0.00000 DYNA PRESS> 0.00000 -974.67456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60500 UPDECI: Nonbond update at step 60520 UPDECI: Nonbond update at step 60540 UPDECI: Nonbond update at step 60560 UPDECI: Nonbond update at step 60580 DYNA> 60600 121.20000 -3744.56451 2058.95683 -5803.52134 301.76619 DYNA PROP> 21.50128 -3724.78860 2118.42065 19.77591 2032.85439 DYNA INTERN> 681.83331 943.31875 0.00000 377.96615 303.20383 DYNA EXTERN> -1869.04448 -3708.10782 0.00000 -2532.69108 0.00000 DYNA PRESS> 0.00000 -1355.23626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 60600 121.20000 -3744.56451 2058.95683 -5803.52134 301.76619 DYNA PROP> 21.50128 -3728.23051 2118.42065 16.33401 2032.85439 DYNA INTERN> 681.83331 943.31875 0.00000 377.96615 303.20383 DYNA EXTERN> -1869.04448 -3708.10782 0.00000 -2532.69108 0.00000 DYNA PRESS> 0.00000 -1355.23626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60600 UPDECI: Nonbond update at step 60620 UPDECI: Nonbond update at step 60640 UPDECI: Nonbond update at step 60660 UPDECI: Nonbond update at step 60680 DYNA> 60700 121.40000 -3745.10002 2030.06875 -5775.16877 297.53227 DYNA PROP> 21.47836 -3725.13800 2089.53061 19.96202 1984.73982 DYNA INTERN> 690.48139 987.78112 0.00000 357.59471 303.84464 DYNA EXTERN> -1888.09619 -3686.30375 0.00000 -2540.47068 0.00000 DYNA PRESS> 0.00000 -1323.15988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60700 UPDECI: Nonbond update at step 60720 UPDECI: Nonbond update at step 60740 UPDECI: Nonbond update at step 60760 UPDECI: Nonbond update at step 60780 DYNA> 60800 121.60000 -3744.11932 2050.05061 -5794.16993 300.46087 DYNA PROP> 21.55549 -3724.70576 2110.05287 19.41356 2142.12062 DYNA INTERN> 693.67602 935.37801 0.00000 391.65035 315.71817 DYNA EXTERN> -1903.66838 -3699.66972 0.00000 -2527.25437 0.00000 DYNA PRESS> 0.00000 -1428.08042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 60800 121.60000 -3744.11932 2050.05061 -5794.16993 300.46087 DYNA PROP> 21.55549 -3733.35675 2110.05287 10.76257 2142.12062 DYNA INTERN> 693.67602 935.37801 0.00000 391.65035 315.71817 DYNA EXTERN> -1903.66838 -3699.66972 0.00000 -2527.25437 0.00000 DYNA PRESS> 0.00000 -1428.08042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60800 UPDECI: Nonbond update at step 60820 UPDECI: Nonbond update at step 60840 UPDECI: Nonbond update at step 60860 UPDECI: Nonbond update at step 60880 DYNA> 60900 121.80000 -3742.73608 2026.92864 -5769.66472 297.07205 DYNA PROP> 21.66677 -3723.52135 2087.55226 19.21473 2207.98393 DYNA INTERN> 679.06181 959.53935 0.00000 383.10452 306.64818 DYNA EXTERN> -1856.75163 -3725.73789 0.00000 -2515.52907 0.00000 DYNA PRESS> 0.00000 -1471.98928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60900 UPDECI: Nonbond update at step 60920 UPDECI: Nonbond update at step 60940 UPDECI: Nonbond update at step 60960 UPDECI: Nonbond update at step 60980 DYNA> 61000 122.00000 -3743.16341 2062.19416 -5805.35758 302.24066 DYNA PROP> 21.51151 -3722.92931 2121.20634 20.23411 1967.97820 DYNA INTERN> 683.56651 930.00160 0.00000 404.17600 315.36888 DYNA EXTERN> -1906.46986 -3716.78346 0.00000 -2515.21725 0.00000 DYNA PRESS> 0.00000 -1311.98546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 122.00000 -3744.59336 2050.38835 -5794.98172 300.51037 AVER PROP> 21.49587 -3724.77327 2109.84484 19.82009 2094.53044 AVER INTERN> 680.75550 952.18367 0.00000 377.60659 306.43968 AVER EXTERN> -1871.54016 -3711.76488 0.00000 -2528.66212 0.00000 AVER PRESS> 0.00000 -1396.35363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 122.00000 1.24973 23.44507 24.10360 3.43617 FLUC PROP> 0.20982 0.82264 22.87119 1.08307 756.85424 FLUC INTERN> 17.97699 20.25685 0.00000 10.77536 12.74716 FLUC EXTERN> 19.81166 17.80308 0.00000 10.28270 0.00000 FLUC PRESS> 0.00000 504.56949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30860820E-03 2.30860820E-03 E AT STEP 0 : -3725.9287 -3725.9287 CORR. COEFFICIENT : 0.81011800 0.81011800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 61000 122.00000 -3743.16341 2062.19416 -5805.35758 302.24066 DYNA PROP> 21.51151 -3723.05806 2121.20634 20.10535 1967.97820 DYNA INTERN> 683.56651 930.00160 0.00000 404.17600 315.36888 DYNA EXTERN> -1906.46986 -3716.78346 0.00000 -2515.21725 0.00000 DYNA PRESS> 0.00000 -1311.98546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61000 UPDECI: Nonbond update at step 61020 UPDECI: Nonbond update at step 61040 UPDECI: Nonbond update at step 61060 UPDECI: Nonbond update at step 61080 DYNA> 61100 122.20000 -3745.28687 2065.98700 -5811.27387 302.79655 DYNA PROP> 21.06168 -3723.76892 2123.93558 21.51796 2357.82847 DYNA INTERN> 636.14749 953.20382 0.00000 404.61850 314.08705 DYNA EXTERN> -1895.59006 -3694.54781 0.00000 -2529.19286 0.00000 DYNA PRESS> 0.00000 -1571.88565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61100 UPDECI: Nonbond update at step 61120 UPDECI: Nonbond update at step 61140 UPDECI: Nonbond update at step 61160 UPDECI: Nonbond update at step 61180 DYNA> 61200 122.40000 -3745.74041 2060.48959 -5806.23000 301.99083 DYNA PROP> 21.32793 -3724.56689 2118.95296 21.17352 944.28410 DYNA INTERN> 668.55452 955.76774 0.00000 394.24199 292.87414 DYNA EXTERN> -1887.68060 -3707.49021 0.00000 -2522.49760 0.00000 DYNA PRESS> 0.00000 -629.52274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 61200 122.40000 -3745.74041 2060.48959 -5806.23000 301.99083 DYNA PROP> 21.32793 -3730.91633 2118.95296 14.82407 944.28410 DYNA INTERN> 668.55452 955.76774 0.00000 394.24199 292.87414 DYNA EXTERN> -1887.68060 -3707.49021 0.00000 -2522.49760 0.00000 DYNA PRESS> 0.00000 -629.52274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61200 UPDECI: Nonbond update at step 61220 UPDECI: Nonbond update at step 61240 UPDECI: Nonbond update at step 61260 UPDECI: Nonbond update at step 61280 DYNA> 61300 122.60000 -3743.05475 2008.78840 -5751.84315 294.41337 DYNA PROP> 21.78573 -3725.53192 2069.77278 17.52283 2713.20075 DYNA INTERN> 697.92301 961.40239 0.00000 399.93841 299.82678 DYNA EXTERN> -1871.25267 -3705.70103 0.00000 -2533.98004 0.00000 DYNA PRESS> 0.00000 -1808.80050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61300 UPDECI: Nonbond update at step 61320 UPDECI: Nonbond update at step 61340 UPDECI: Nonbond update at step 61360 UPDECI: Nonbond update at step 61380 DYNA> 61400 122.80000 -3743.09214 2034.99184 -5778.08399 298.25382 DYNA PROP> 21.50405 -3724.34693 2094.88342 18.74522 729.39715 DYNA INTERN> 663.23388 942.17309 0.00000 368.37489 332.58756 DYNA EXTERN> -1840.83730 -3725.16411 0.00000 -2518.45200 0.00000 DYNA PRESS> 0.00000 -486.26477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 61400 122.80000 -3743.09214 2034.99184 -5778.08399 298.25382 DYNA PROP> 21.50405 -3720.05131 2094.88342 23.04084 729.39715 DYNA INTERN> 663.23388 942.17309 0.00000 368.37489 332.58756 DYNA EXTERN> -1840.83730 -3725.16411 0.00000 -2518.45200 0.00000 DYNA PRESS> 0.00000 -486.26477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61400 UPDECI: Nonbond update at step 61420 UPDECI: Nonbond update at step 61440 UPDECI: Nonbond update at step 61460 UPDECI: Nonbond update at step 61480 DYNA> 61500 123.00000 -3742.95926 2029.37041 -5772.32967 297.42992 DYNA PROP> 21.80863 -3725.65686 2090.85256 17.30239 3272.63981 DYNA INTERN> 688.37749 995.47958 0.00000 351.25806 291.14242 DYNA EXTERN> -1885.47617 -3666.85953 0.00000 -2546.25152 0.00000 DYNA PRESS> 0.00000 -2181.75987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61500 UPDECI: Nonbond update at step 61520 UPDECI: Nonbond update at step 61540 UPDECI: Nonbond update at step 61560 UPDECI: Nonbond update at step 61580 DYNA> 61600 123.20000 -3746.07275 2059.76583 -5805.83858 301.88476 DYNA PROP> 21.23597 -3725.35019 2117.59235 20.72256 1403.33970 DYNA INTERN> 680.92067 909.26590 0.00000 365.28734 307.16649 DYNA EXTERN> -1853.51986 -3664.22811 0.00000 -2550.73101 0.00000 DYNA PRESS> 0.00000 -935.55980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 61600 123.20000 -3746.07275 2059.76583 -5805.83858 301.88476 DYNA PROP> 21.23597 -3730.60797 2117.59235 15.46478 1403.33970 DYNA INTERN> 680.92067 909.26590 0.00000 365.28734 307.16649 DYNA EXTERN> -1853.51986 -3664.22811 0.00000 -2550.73101 0.00000 DYNA PRESS> 0.00000 -935.55980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61600 UPDECI: Nonbond update at step 61620 UPDECI: Nonbond update at step 61640 UPDECI: Nonbond update at step 61660 UPDECI: Nonbond update at step 61680 DYNA> 61700 123.40000 -3744.64589 2026.15676 -5770.80265 296.95892 DYNA PROP> 21.15404 -3724.94837 2084.66570 19.69752 3083.36893 DYNA INTERN> 690.36456 943.24465 0.00000 369.18208 318.40409 DYNA EXTERN> -1848.64432 -3688.39559 0.00000 -2554.95811 0.00000 DYNA PRESS> 0.00000 -2055.57929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61700 UPDECI: Nonbond update at step 61720 UPDECI: Nonbond update at step 61740 UPDECI: Nonbond update at step 61760 UPDECI: Nonbond update at step 61780 DYNA> 61800 123.60000 -3743.52002 2053.38760 -5796.90763 300.94995 DYNA PROP> 21.42996 -3724.69319 2112.82962 18.82683 2303.72595 DYNA INTERN> 673.31345 953.97819 0.00000 372.29808 294.71776 DYNA EXTERN> -1857.38003 -3673.57686 0.00000 -2560.25820 0.00000 DYNA PRESS> 0.00000 -1535.81730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 61800 123.60000 -3743.52002 2053.38760 -5796.90763 300.94995 DYNA PROP> 21.42996 -3721.16255 2112.82962 22.35747 2303.72595 DYNA INTERN> 673.31345 953.97819 0.00000 372.29808 294.71776 DYNA EXTERN> -1857.38003 -3673.57686 0.00000 -2560.25820 0.00000 DYNA PRESS> 0.00000 -1535.81730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61800 UPDECI: Nonbond update at step 61820 UPDECI: Nonbond update at step 61840 UPDECI: Nonbond update at step 61860 UPDECI: Nonbond update at step 61880 DYNA> 61900 123.80000 -3746.00802 2069.13508 -5815.14310 303.25794 DYNA PROP> 21.03157 -3724.90610 2126.38107 21.10192 2330.63886 DYNA INTERN> 661.43120 955.95088 0.00000 372.60703 313.58658 DYNA EXTERN> -1850.71333 -3714.57379 0.00000 -2553.43167 0.00000 DYNA PRESS> 0.00000 -1553.75924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 61900 UPDECI: Nonbond update at step 61920 UPDECI: Nonbond update at step 61940 UPDECI: Nonbond update at step 61960 UPDECI: Nonbond update at step 61980 DYNA> 62000 124.00000 -3744.38573 2048.73042 -5793.11615 300.26738 DYNA PROP> 21.32026 -3725.20287 2107.65935 19.18285 2520.49209 DYNA INTERN> 675.98118 951.40174 0.00000 369.93036 314.89840 DYNA EXTERN> -1838.47470 -3721.29285 0.00000 -2545.56028 0.00000 DYNA PRESS> 0.00000 -1680.32806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 124.00000 -3744.34892 2046.00295 -5790.35187 299.86763 AVER PROP> 21.42367 -3724.64929 2105.10444 19.69963 2150.00911 AVER INTERN> 678.50317 951.13332 0.00000 379.99086 307.51575 AVER EXTERN> -1864.68225 -3702.97576 0.00000 -2539.83697 0.00000 AVER PRESS> 0.00000 -1433.33940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 124.00000 1.41073 26.13699 27.02343 3.83071 FLUC PROP> 0.26607 0.61178 25.34668 1.42543 831.92399 FLUC INTERN> 20.27343 23.18498 0.00000 13.41195 12.98634 FLUC EXTERN> 23.55071 24.88796 0.00000 14.95058 0.00000 FLUC PRESS> 0.00000 554.61600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.19089854E-03 -1.19089854E-03 E AT STEP 0 : -3724.0532 -3724.0532 CORR. COEFFICIENT : -0.56194280 -0.56194280 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 62000 124.00000 -3744.38573 2048.73042 -5793.11615 300.26738 DYNA PROP> 21.32026 -3728.21567 2107.65935 16.17005 2520.49209 DYNA INTERN> 675.98118 951.40174 0.00000 369.93036 314.89840 DYNA EXTERN> -1838.47470 -3721.29285 0.00000 -2545.56028 0.00000 DYNA PRESS> 0.00000 -1680.32806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62000 UPDECI: Nonbond update at step 62020 UPDECI: Nonbond update at step 62040 UPDECI: Nonbond update at step 62060 UPDECI: Nonbond update at step 62080 DYNA> 62100 124.20000 -3744.87343 2093.66299 -5838.53642 306.85282 DYNA PROP> 21.31529 -3723.84405 2151.32720 21.02938 1818.58479 DYNA INTERN> 675.30547 937.36949 0.00000 385.65655 281.51996 DYNA EXTERN> -1867.92112 -3711.18047 0.00000 -2539.28629 0.00000 DYNA PRESS> 0.00000 -1212.38986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62100 UPDECI: Nonbond update at step 62120 UPDECI: Nonbond update at step 62140 UPDECI: Nonbond update at step 62160 UPDECI: Nonbond update at step 62180 DYNA> 62200 124.40000 -3744.16254 2037.16276 -5781.32530 298.57199 DYNA PROP> 21.28099 -3723.98203 2095.60680 20.18052 3234.37137 DYNA INTERN> 667.67434 968.45047 0.00000 383.43085 290.90896 DYNA EXTERN> -1851.60578 -3708.61314 0.00000 -2531.57099 0.00000 DYNA PRESS> 0.00000 -2156.24758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 62200 124.40000 -3744.16254 2037.16276 -5781.32530 298.57199 DYNA PROP> 21.28099 -3725.36958 2095.60680 18.79296 3234.37137 DYNA INTERN> 667.67434 968.45047 0.00000 383.43085 290.90896 DYNA EXTERN> -1851.60578 -3708.61314 0.00000 -2531.57099 0.00000 DYNA PRESS> 0.00000 -2156.24758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62200 UPDECI: Nonbond update at step 62220 UPDECI: Nonbond update at step 62240 UPDECI: Nonbond update at step 62260 UPDECI: Nonbond update at step 62280 DYNA> 62300 124.60000 -3744.77293 2052.35038 -5797.12331 300.79793 DYNA PROP> 21.16424 -3724.25700 2110.00273 20.51593 3093.92152 DYNA INTERN> 675.57724 978.79146 0.00000 388.11006 287.17791 DYNA EXTERN> -1888.72282 -3710.06023 0.00000 -2527.99693 0.00000 DYNA PRESS> 0.00000 -2062.61435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62300 UPDECI: Nonbond update at step 62320 UPDECI: Nonbond update at step 62340 UPDECI: Nonbond update at step 62360 UPDECI: Nonbond update at step 62380 DYNA> 62400 124.80000 -3742.16308 2072.73891 -5814.90199 303.78613 DYNA PROP> 21.39415 -3722.94547 2131.53385 19.21761 2762.76404 DYNA INTERN> 643.14805 985.45720 0.00000 379.58581 308.51234 DYNA EXTERN> -1880.48177 -3729.07295 0.00000 -2522.05067 0.00000 DYNA PRESS> 0.00000 -1841.84269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 62400 124.80000 -3742.16308 2072.73891 -5814.90199 303.78613 DYNA PROP> 21.39415 -3725.78544 2131.53385 16.37765 2762.76404 DYNA INTERN> 643.14805 985.45720 0.00000 379.58581 308.51234 DYNA EXTERN> -1880.48177 -3729.07295 0.00000 -2522.05067 0.00000 DYNA PRESS> 0.00000 -1841.84269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62400 UPDECI: Nonbond update at step 62420 UPDECI: Nonbond update at step 62440 UPDECI: Nonbond update at step 62460 UPDECI: Nonbond update at step 62480 DYNA> 62500 125.00000 -3742.41776 2014.47239 -5756.89014 295.24643 DYNA PROP> 21.49205 -3723.63124 2073.67645 18.78652 3069.07111 DYNA INTERN> 724.96508 979.32470 0.00000 379.06398 284.61000 DYNA EXTERN> -1875.59289 -3715.20915 0.00000 -2534.05187 0.00000 DYNA PRESS> 0.00000 -2046.04740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62500 UPDECI: Nonbond update at step 62520 UPDECI: Nonbond update at step 62540 UPDECI: Nonbond update at step 62560 UPDECI: Nonbond update at step 62580 DYNA> 62600 125.20000 -3742.40675 2054.64182 -5797.04856 301.13377 DYNA PROP> 21.47797 -3723.37351 2113.89334 19.03323 1360.70157 DYNA INTERN> 668.70956 990.41654 0.00000 371.97041 289.74063 DYNA EXTERN> -1870.08331 -3719.51564 0.00000 -2528.28674 0.00000 DYNA PRESS> 0.00000 -907.13438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 62600 125.20000 -3742.40675 2054.64182 -5797.04856 301.13377 DYNA PROP> 21.47797 -3725.10729 2113.89334 17.29945 1360.70157 DYNA INTERN> 668.70956 990.41654 0.00000 371.97041 289.74063 DYNA EXTERN> -1870.08331 -3719.51564 0.00000 -2528.28674 0.00000 DYNA PRESS> 0.00000 -907.13438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62600 UPDECI: Nonbond update at step 62620 UPDECI: Nonbond update at step 62640 UPDECI: Nonbond update at step 62660 UPDECI: Nonbond update at step 62680 DYNA> 62700 125.40000 -3742.47776 2023.75667 -5766.23443 296.60716 DYNA PROP> 21.67919 -3724.06730 2084.04472 18.41047 2621.46045 DYNA INTERN> 703.59777 951.95041 0.00000 376.97002 314.10451 DYNA EXTERN> -1856.21418 -3713.95586 0.00000 -2542.68710 0.00000 DYNA PRESS> 0.00000 -1747.64030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62700 UPDECI: Nonbond update at step 62720 UPDECI: Nonbond update at step 62740 UPDECI: Nonbond update at step 62760 UPDECI: Nonbond update at step 62780 DYNA> 62800 125.60000 -3744.21393 2047.03474 -5791.24867 300.01886 DYNA PROP> 21.28995 -3724.35652 2105.05908 19.85741 2020.41423 DYNA INTERN> 690.09509 951.00400 0.00000 381.42778 289.98460 DYNA EXTERN> -1869.78810 -3670.72976 0.00000 -2563.24227 0.00000 DYNA PRESS> 0.00000 -1346.94282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 62800 125.60000 -3744.21393 2047.03474 -5791.24867 300.01886 DYNA PROP> 21.28995 -3725.58421 2105.05908 18.62971 2020.41423 DYNA INTERN> 690.09509 951.00400 0.00000 381.42778 289.98460 DYNA EXTERN> -1869.78810 -3670.72976 0.00000 -2563.24227 0.00000 DYNA PRESS> 0.00000 -1346.94282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62800 UPDECI: Nonbond update at step 62820 UPDECI: Nonbond update at step 62840 UPDECI: Nonbond update at step 62860 UPDECI: Nonbond update at step 62880 DYNA> 62900 125.80000 -3743.04776 2044.50450 -5787.55227 299.64802 DYNA PROP> 21.29710 -3723.80642 2103.19960 19.24134 2456.06858 DYNA INTERN> 702.99234 903.73322 0.00000 396.73380 317.72028 DYNA EXTERN> -1871.57136 -3702.24997 0.00000 -2534.91058 0.00000 DYNA PRESS> 0.00000 -1637.37905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 62900 UPDECI: Nonbond update at step 62920 UPDECI: Nonbond update at step 62940 UPDECI: Nonbond update at step 62960 UPDECI: Nonbond update at step 62980 DYNA> 63000 126.00000 -3741.84929 2050.16779 -5792.01708 300.47804 DYNA PROP> 21.25272 -3722.11224 2108.84881 19.73705 2775.79429 DYNA INTERN> 682.93663 944.24648 0.00000 378.43516 314.96882 DYNA EXTERN> -1878.97629 -3716.28485 0.00000 -2517.34303 0.00000 DYNA PRESS> 0.00000 -1850.52953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 126.00000 -3743.28657 2043.93165 -5787.21823 299.56406 AVER PROP> 21.37965 -3723.71521 2102.64548 19.57137 2088.12837 AVER INTERN> 677.59013 960.45514 0.00000 378.52792 301.78447 AVER EXTERN> -1863.00409 -3707.17446 0.00000 -2535.39734 0.00000 AVER PRESS> 0.00000 -1392.08558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 126.00000 1.18200 23.97185 24.59386 3.51338 FLUC PROP> 0.21550 0.57702 23.33721 1.11321 761.42945 FLUC INTERN> 18.26288 21.26622 0.00000 11.05230 12.95363 FLUC EXTERN> 18.31126 16.41211 0.00000 10.78400 0.00000 FLUC PRESS> 0.00000 507.61963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.85005971E-04 8.85005971E-04 E AT STEP 0 : -3724.1582 -3724.1582 CORR. COEFFICIENT : 0.44275574 0.44275574 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 63000 126.00000 -3741.84929 2050.16779 -5792.01708 300.47804 DYNA PROP> 21.25272 -3723.19108 2108.84881 18.65821 2775.79429 DYNA INTERN> 682.93663 944.24648 0.00000 378.43516 314.96882 DYNA EXTERN> -1878.97629 -3716.28485 0.00000 -2517.34303 0.00000 DYNA PRESS> 0.00000 -1850.52953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63000 UPDECI: Nonbond update at step 63020 UPDECI: Nonbond update at step 63040 UPDECI: Nonbond update at step 63060 UPDECI: Nonbond update at step 63080 DYNA> 63100 126.20000 -3741.27173 2031.80675 -5773.07848 297.78700 DYNA PROP> 21.31433 -3722.04989 2090.74222 19.22184 2973.72109 DYNA INTERN> 684.10736 958.23364 0.00000 360.01061 327.75174 DYNA EXTERN> -1900.50685 -3683.99424 0.00000 -2518.68074 0.00000 DYNA PRESS> 0.00000 -1982.48072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63100 UPDECI: Nonbond update at step 63120 UPDECI: Nonbond update at step 63140 UPDECI: Nonbond update at step 63160 UPDECI: Nonbond update at step 63180 DYNA> 63200 126.40000 -3741.68543 2043.15719 -5784.84262 299.45055 DYNA PROP> 21.14662 -3721.11455 2100.61973 20.57088 1798.47920 DYNA INTERN> 675.45899 969.90517 0.00000 385.08605 293.07681 DYNA EXTERN> -1871.23894 -3728.71581 0.00000 -2508.41489 0.00000 DYNA PRESS> 0.00000 -1198.98613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 63200 126.40000 -3741.68543 2043.15719 -5784.84262 299.45055 DYNA PROP> 21.14662 -3715.55406 2100.61973 26.13137 1798.47920 DYNA INTERN> 675.45899 969.90517 0.00000 385.08605 293.07681 DYNA EXTERN> -1871.23894 -3728.71581 0.00000 -2508.41489 0.00000 DYNA PRESS> 0.00000 -1198.98613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63200 UPDECI: Nonbond update at step 63220 UPDECI: Nonbond update at step 63240 UPDECI: Nonbond update at step 63260 UPDECI: Nonbond update at step 63280 DYNA> 63300 126.60000 -3740.27751 2041.03773 -5781.31524 299.13992 DYNA PROP> 20.90828 -3720.85611 2098.35463 19.42140 2728.46801 DYNA INTERN> 652.39622 986.53691 0.00000 372.62768 319.09227 DYNA EXTERN> -1920.01595 -3683.18953 0.00000 -2508.76284 0.00000 DYNA PRESS> 0.00000 -1818.97867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63300 UPDECI: Nonbond update at step 63320 UPDECI: Nonbond update at step 63340 UPDECI: Nonbond update at step 63360 UPDECI: Nonbond update at step 63380 DYNA> 63400 126.80000 -3740.15562 2031.84547 -5772.00110 297.79268 DYNA PROP> 21.20020 -3721.71649 2090.25513 18.43913 2605.83561 DYNA INTERN> 660.80109 957.02472 0.00000 404.16812 307.01909 DYNA EXTERN> -1870.46402 -3707.85798 0.00000 -2522.69212 0.00000 DYNA PRESS> 0.00000 -1737.22374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 63400 126.80000 -3740.15562 2031.84547 -5772.00110 297.79268 DYNA PROP> 21.20020 -3718.75730 2090.25513 21.39832 2605.83561 DYNA INTERN> 660.80109 957.02472 0.00000 404.16812 307.01909 DYNA EXTERN> -1870.46402 -3707.85798 0.00000 -2522.69212 0.00000 DYNA PRESS> 0.00000 -1737.22374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63400 UPDECI: Nonbond update at step 63420 UPDECI: Nonbond update at step 63440 UPDECI: Nonbond update at step 63460 UPDECI: Nonbond update at step 63480 DYNA> 63500 127.00000 -3742.05967 2074.14324 -5816.20291 303.99195 DYNA PROP> 20.79049 -3722.42250 2131.46163 19.63716 1998.02987 DYNA INTERN> 654.86699 944.83466 0.00000 381.28128 282.29258 DYNA EXTERN> -1864.05668 -3685.83057 0.00000 -2529.59116 0.00000 DYNA PRESS> 0.00000 -1332.01991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63500 UPDECI: Nonbond update at step 63520 UPDECI: Nonbond update at step 63540 UPDECI: Nonbond update at step 63560 UPDECI: Nonbond update at step 63580 DYNA> 63600 127.20000 -3739.27104 2007.32170 -5746.59274 294.19841 DYNA PROP> 21.48748 -3722.70685 2067.71129 16.56419 2028.12898 DYNA INTERN> 674.74515 945.18541 0.00000 402.05643 318.27735 DYNA EXTERN> -1898.57696 -3646.42083 0.00000 -2541.85929 0.00000 DYNA PRESS> 0.00000 -1352.08599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 63600 127.20000 -3739.27104 2007.32170 -5746.59274 294.19841 DYNA PROP> 21.48748 -3718.65934 2067.71129 20.61170 2028.12898 DYNA INTERN> 674.74515 945.18541 0.00000 402.05643 318.27735 DYNA EXTERN> -1898.57696 -3646.42083 0.00000 -2541.85929 0.00000 DYNA PRESS> 0.00000 -1352.08599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63600 UPDECI: Nonbond update at step 63620 UPDECI: Nonbond update at step 63640 UPDECI: Nonbond update at step 63660 UPDECI: Nonbond update at step 63680 DYNA> 63700 127.40000 -3743.82731 2126.44971 -5870.27702 311.65813 DYNA PROP> 20.82960 -3722.66280 2183.09375 21.16451 1215.23522 DYNA INTERN> 657.32571 920.00456 0.00000 379.20953 304.11732 DYNA EXTERN> -1893.75094 -3692.81131 0.00000 -2544.37188 0.00000 DYNA PRESS> 0.00000 -810.15681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63700 UPDECI: Nonbond update at step 63720 UPDECI: Nonbond update at step 63740 UPDECI: Nonbond update at step 63760 UPDECI: Nonbond update at step 63780 DYNA> 63800 127.60000 -3740.25256 2000.23645 -5740.48901 293.15997 DYNA PROP> 21.70339 -3723.15542 2061.10434 17.09714 2574.35604 DYNA INTERN> 667.96679 963.99907 0.00000 385.16346 348.55569 DYNA EXTERN> -1864.12793 -3698.28594 0.00000 -2543.76016 0.00000 DYNA PRESS> 0.00000 -1716.23736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 63800 127.60000 -3740.25256 2000.23645 -5740.48901 293.15997 DYNA PROP> 21.70339 -3720.80809 2061.10434 19.44447 2574.35604 DYNA INTERN> 667.96679 963.99907 0.00000 385.16346 348.55569 DYNA EXTERN> -1864.12793 -3698.28594 0.00000 -2543.76016 0.00000 DYNA PRESS> 0.00000 -1716.23736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63800 UPDECI: Nonbond update at step 63820 UPDECI: Nonbond update at step 63840 UPDECI: Nonbond update at step 63860 UPDECI: Nonbond update at step 63880 DYNA> 63900 127.80000 -3741.73851 2016.85557 -5758.59408 295.59572 DYNA PROP> 21.43062 -3722.55534 2075.96191 19.18317 1314.89138 DYNA INTERN> 672.03812 972.29182 0.00000 356.43656 317.77252 DYNA EXTERN> -1846.48979 -3685.27702 0.00000 -2545.36630 0.00000 DYNA PRESS> 0.00000 -876.59425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 63900 UPDECI: Nonbond update at step 63920 UPDECI: Nonbond update at step 63940 UPDECI: Nonbond update at step 63960 UPDECI: Nonbond update at step 63980 DYNA> 64000 128.00000 -3739.68417 2050.46178 -5790.14595 300.52113 DYNA PROP> 21.57108 -3722.09421 2110.40017 17.58996 1977.11569 DYNA INTERN> 673.65035 930.34245 0.00000 390.01120 320.66942 DYNA EXTERN> -1858.21246 -3714.25873 0.00000 -2532.34819 0.00000 DYNA PRESS> 0.00000 -1318.07713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 128.00000 -3741.41967 2043.45905 -5784.87872 299.49479 AVER PROP> 21.20574 -3722.02903 2101.63687 19.39064 2104.76520 AVER INTERN> 666.50006 952.86576 0.00000 381.46259 312.96069 AVER EXTERN> -1877.32060 -3693.81834 0.00000 -2527.52888 0.00000 AVER PRESS> 0.00000 -1403.17680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 128.00000 1.23236 24.66938 25.32832 3.61561 FLUC PROP> 0.22718 0.60726 24.01695 1.12830 756.37760 FLUC INTERN> 17.92320 21.24365 0.00000 12.69784 12.99637 FLUC EXTERN> 19.81529 19.66208 0.00000 15.29081 0.00000 FLUC PRESS> 0.00000 504.25173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.24833922E-03 -1.24833922E-03 E AT STEP 0 : -3721.4042 -3721.4042 CORR. COEFFICIENT : -0.59342651 -0.59342651 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 64000 128.00000 -3739.68417 2050.46178 -5790.14595 300.52113 DYNA PROP> 21.57108 -3723.08295 2110.40017 16.60121 1977.11569 DYNA INTERN> 673.65035 930.34245 0.00000 390.01120 320.66942 DYNA EXTERN> -1858.21246 -3714.25873 0.00000 -2532.34819 0.00000 DYNA PRESS> 0.00000 -1318.07713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64000 UPDECI: Nonbond update at step 64020 UPDECI: Nonbond update at step 64040 UPDECI: Nonbond update at step 64060 UPDECI: Nonbond update at step 64080 DYNA> 64100 128.20000 -3741.15804 2035.44697 -5776.60501 298.32052 DYNA PROP> 21.35381 -3722.27314 2094.42225 18.88490 1630.60370 DYNA INTERN> 668.89622 955.74137 0.00000 367.11986 327.25060 DYNA EXTERN> -1879.43365 -3685.45735 0.00000 -2530.72206 0.00000 DYNA PRESS> 0.00000 -1087.06913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64100 UPDECI: Nonbond update at step 64120 UPDECI: Nonbond update at step 64140 UPDECI: Nonbond update at step 64160 UPDECI: Nonbond update at step 64180 DYNA> 64200 128.40000 -3742.98224 2046.49094 -5789.47318 299.93915 DYNA PROP> 21.03384 -3722.11239 2103.67386 20.86984 1806.86779 DYNA INTERN> 655.27959 960.81763 0.00000 370.11331 317.24581 DYNA EXTERN> -1880.28265 -3680.41927 0.00000 -2532.22759 0.00000 DYNA PRESS> 0.00000 -1204.57853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 64200 128.40000 -3742.98224 2046.49094 -5789.47318 299.93915 DYNA PROP> 21.03384 -3725.83292 2103.67386 17.14932 1806.86779 DYNA INTERN> 655.27959 960.81763 0.00000 370.11331 317.24581 DYNA EXTERN> -1880.28265 -3680.41927 0.00000 -2532.22759 0.00000 DYNA PRESS> 0.00000 -1204.57853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64200 UPDECI: Nonbond update at step 64220 UPDECI: Nonbond update at step 64240 UPDECI: Nonbond update at step 64260 UPDECI: Nonbond update at step 64280 DYNA> 64300 128.60000 -3743.46899 2095.61842 -5839.08741 307.13941 DYNA PROP> 20.91897 -3721.54471 2151.94937 21.92428 1723.52618 DYNA INTERN> 659.28403 923.89152 0.00000 381.58973 293.70273 DYNA EXTERN> -1887.33080 -3680.09287 0.00000 -2530.13175 0.00000 DYNA PRESS> 0.00000 -1149.01745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64300 UPDECI: Nonbond update at step 64320 UPDECI: Nonbond update at step 64340 UPDECI: Nonbond update at step 64360 UPDECI: Nonbond update at step 64380 DYNA> 64400 128.80000 -3739.46597 2036.43463 -5775.90060 298.46528 DYNA PROP> 21.29206 -3720.39571 2095.61270 19.07027 822.71293 DYNA INTERN> 678.65647 953.09500 0.00000 372.90280 341.28495 DYNA EXTERN> -1897.46337 -3702.68697 0.00000 -2521.68949 0.00000 DYNA PRESS> 0.00000 -548.47529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 64400 128.80000 -3739.46597 2036.43463 -5775.90060 298.46528 DYNA PROP> 21.29206 -3724.54963 2095.61270 14.91634 822.71293 DYNA INTERN> 678.65647 953.09500 0.00000 372.90280 341.28495 DYNA EXTERN> -1897.46337 -3702.68697 0.00000 -2521.68949 0.00000 DYNA PRESS> 0.00000 -548.47529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64400 UPDECI: Nonbond update at step 64420 UPDECI: Nonbond update at step 64440 UPDECI: Nonbond update at step 64460 UPDECI: Nonbond update at step 64480 DYNA> 64500 129.00000 -3738.92487 2032.78998 -5771.71485 297.93111 DYNA PROP> 21.73889 -3719.74239 2092.66987 19.18249 2189.56319 DYNA INTERN> 704.15559 934.27177 0.00000 391.57367 296.58529 DYNA EXTERN> -1874.31365 -3704.94584 0.00000 -2519.04169 0.00000 DYNA PRESS> 0.00000 -1459.70879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64500 UPDECI: Nonbond update at step 64520 UPDECI: Nonbond update at step 64540 UPDECI: Nonbond update at step 64560 UPDECI: Nonbond update at step 64580 DYNA> 64600 129.20000 -3739.63897 2019.91412 -5759.55309 296.04398 DYNA PROP> 21.48184 -3720.25928 2078.85237 19.37969 3502.57378 DYNA INTERN> 691.55532 937.90579 0.00000 415.14116 307.94165 DYNA EXTERN> -1866.45472 -3713.97341 0.00000 -2531.66888 0.00000 DYNA PRESS> 0.00000 -2335.04919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 64600 129.20000 -3739.63897 2019.91412 -5759.55309 296.04398 DYNA PROP> 21.48184 -3719.96087 2078.85237 19.67811 3502.57378 DYNA INTERN> 691.55532 937.90579 0.00000 415.14116 307.94165 DYNA EXTERN> -1866.45472 -3713.97341 0.00000 -2531.66888 0.00000 DYNA PRESS> 0.00000 -2335.04919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64600 UPDECI: Nonbond update at step 64620 UPDECI: Nonbond update at step 64640 UPDECI: Nonbond update at step 64660 UPDECI: Nonbond update at step 64680 DYNA> 64700 129.40000 -3740.58847 2015.58138 -5756.16985 295.40897 DYNA PROP> 21.69459 -3721.96571 2075.48401 18.62276 2236.57809 DYNA INTERN> 667.68999 970.08710 0.00000 389.25857 334.92903 DYNA EXTERN> -1877.27137 -3703.42912 0.00000 -2537.43406 0.00000 DYNA PRESS> 0.00000 -1491.05206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64700 UPDECI: Nonbond update at step 64720 UPDECI: Nonbond update at step 64740 UPDECI: Nonbond update at step 64760 UPDECI: Nonbond update at step 64780 DYNA> 64800 129.60000 -3740.15399 2013.69364 -5753.84763 295.13230 DYNA PROP> 21.35620 -3721.05848 2072.83415 19.09551 3442.93223 DYNA INTERN> 689.48899 943.30287 0.00000 413.07642 323.40551 DYNA EXTERN> -1895.12063 -3697.79859 0.00000 -2530.20221 0.00000 DYNA PRESS> 0.00000 -2295.28815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 64800 129.60000 -3740.15399 2013.69364 -5753.84763 295.13230 DYNA PROP> 21.35620 -3724.03192 2072.83415 16.12207 3442.93223 DYNA INTERN> 689.48899 943.30287 0.00000 413.07642 323.40551 DYNA EXTERN> -1895.12063 -3697.79859 0.00000 -2530.20221 0.00000 DYNA PRESS> 0.00000 -2295.28815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64800 UPDECI: Nonbond update at step 64820 UPDECI: Nonbond update at step 64840 UPDECI: Nonbond update at step 64860 UPDECI: Nonbond update at step 64880 DYNA> 64900 129.80000 -3739.54934 2050.52952 -5790.07886 300.53106 DYNA PROP> 21.40856 -3719.94349 2109.42804 19.60585 2599.35616 DYNA INTERN> 683.96046 963.65645 0.00000 379.41731 304.63307 DYNA EXTERN> -1911.20653 -3693.75262 0.00000 -2516.78700 0.00000 DYNA PRESS> 0.00000 -1732.90411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 64900 UPDECI: Nonbond update at step 64920 UPDECI: Nonbond update at step 64940 UPDECI: Nonbond update at step 64960 UPDECI: Nonbond update at step 64980 DYNA> 65000 130.00000 -3739.75428 2074.34129 -5814.09557 304.02098 DYNA PROP> 21.02220 -3719.02337 2131.86797 20.73090 1400.73708 DYNA INTERN> 668.08207 934.61126 0.00000 365.62896 316.24741 DYNA EXTERN> -1871.57519 -3728.76531 0.00000 -2498.32477 0.00000 DYNA PRESS> 0.00000 -933.82472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 130.00000 -3740.47002 2045.84774 -5786.31776 299.84489 AVER PROP> 21.33814 -3720.91387 2104.51603 19.55615 2102.33680 AVER INTERN> 674.41412 948.84460 0.00000 389.34100 313.28053 AVER EXTERN> -1881.48346 -3704.89767 0.00000 -2525.81688 0.00000 AVER PRESS> 0.00000 -1401.55786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 130.00000 1.42182 23.38521 24.06445 3.42740 FLUC PROP> 0.22803 0.92942 22.66071 1.20691 743.96940 FLUC INTERN> 19.07834 20.65066 0.00000 11.75037 12.55846 FLUC EXTERN> 19.43359 17.12072 0.00000 9.62928 0.00000 FLUC PRESS> 0.00000 495.97960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.14445404E-03 2.14445404E-03 E AT STEP 0 : -3721.9872 -3721.9872 CORR. COEFFICIENT : 0.66606432 0.66606432 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 65000 130.00000 -3739.75428 2074.34129 -5814.09557 304.02098 DYNA PROP> 21.02220 -3726.27836 2131.86797 13.47591 1400.73708 DYNA INTERN> 668.08207 934.61126 0.00000 365.62896 316.24741 DYNA EXTERN> -1871.57519 -3728.76531 0.00000 -2498.32477 0.00000 DYNA PRESS> 0.00000 -933.82472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65000 UPDECI: Nonbond update at step 65020 UPDECI: Nonbond update at step 65040 UPDECI: Nonbond update at step 65060 UPDECI: Nonbond update at step 65080 DYNA> 65100 130.20000 -3737.76229 2041.52529 -5779.28758 299.21138 DYNA PROP> 21.34536 -3719.08571 2100.51372 18.67658 2238.61251 DYNA INTERN> 679.91831 955.19388 0.00000 386.07399 316.53285 DYNA EXTERN> -1900.12799 -3704.48459 0.00000 -2512.39403 0.00000 DYNA PRESS> 0.00000 -1492.40834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65100 UPDECI: Nonbond update at step 65120 UPDECI: Nonbond update at step 65140 UPDECI: Nonbond update at step 65160 UPDECI: Nonbond update at step 65180 DYNA> 65200 130.40000 -3737.34936 2065.61354 -5802.96290 302.74181 DYNA PROP> 21.34449 -3718.41986 2124.58971 18.92949 2965.49263 DYNA INTERN> 691.05338 952.91532 0.00000 393.69853 283.26669 DYNA EXTERN> -1902.07344 -3712.11234 0.00000 -2509.71102 0.00000 DYNA PRESS> 0.00000 -1976.99508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 65200 130.40000 -3737.34936 2065.61354 -5802.96290 302.74181 DYNA PROP> 21.34449 -3714.76697 2124.58971 22.58239 2965.49263 DYNA INTERN> 691.05338 952.91532 0.00000 393.69853 283.26669 DYNA EXTERN> -1902.07344 -3712.11234 0.00000 -2509.71102 0.00000 DYNA PRESS> 0.00000 -1976.99508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65200 UPDECI: Nonbond update at step 65220 UPDECI: Nonbond update at step 65240 UPDECI: Nonbond update at step 65260 UPDECI: Nonbond update at step 65280 DYNA> 65300 130.60000 -3739.10295 2084.90155 -5824.00450 305.56872 DYNA PROP> 20.89490 -3717.83898 2141.81233 21.26397 1311.96614 DYNA INTERN> 641.51164 923.46104 0.00000 388.34660 309.90035 DYNA EXTERN> -1895.64125 -3677.26178 0.00000 -2514.32110 0.00000 DYNA PRESS> 0.00000 -874.64409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65300 UPDECI: Nonbond update at step 65320 UPDECI: Nonbond update at step 65340 UPDECI: Nonbond update at step 65360 UPDECI: Nonbond update at step 65380 DYNA> 65400 130.80000 -3735.57726 1994.38860 -5729.96586 292.30290 DYNA PROP> 21.62004 -3718.05182 2055.09614 17.52543 2349.59066 DYNA INTERN> 677.93858 971.73714 0.00000 396.23060 301.36001 DYNA EXTERN> -1892.56598 -3679.48051 0.00000 -2505.18570 0.00000 DYNA PRESS> 0.00000 -1566.39377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 65400 130.80000 -3735.57726 1994.38860 -5729.96586 292.30290 DYNA PROP> 21.62004 -3710.77360 2055.09614 24.80365 2349.59066 DYNA INTERN> 677.93858 971.73714 0.00000 396.23060 301.36001 DYNA EXTERN> -1892.56598 -3679.48051 0.00000 -2505.18570 0.00000 DYNA PRESS> 0.00000 -1566.39377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65400 UPDECI: Nonbond update at step 65420 UPDECI: Nonbond update at step 65440 UPDECI: Nonbond update at step 65460 UPDECI: Nonbond update at step 65480 DYNA> 65500 131.00000 -3738.04955 2031.90693 -5769.95648 297.80168 DYNA PROP> 21.50543 -3718.18000 2090.27665 19.86955 1916.75025 DYNA INTERN> 672.98850 978.41774 0.00000 393.23612 296.32760 DYNA EXTERN> -1861.58704 -3743.07240 0.00000 -2506.26700 0.00000 DYNA PRESS> 0.00000 -1277.83350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65500 UPDECI: Nonbond update at step 65520 UPDECI: Nonbond update at step 65540 UPDECI: Nonbond update at step 65560 UPDECI: Nonbond update at step 65580 DYNA> 65600 131.20000 -3737.53043 2033.59151 -5771.12194 298.04858 DYNA PROP> 21.66418 -3719.44475 2093.29844 18.08568 2445.73913 DYNA INTERN> 693.59029 946.42257 0.00000 399.42570 313.85653 DYNA EXTERN> -1893.56710 -3702.77219 0.00000 -2528.07774 0.00000 DYNA PRESS> 0.00000 -1630.49275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 65600 131.20000 -3737.53043 2033.59151 -5771.12194 298.04858 DYNA PROP> 21.66418 -3726.41528 2093.29844 11.11515 2445.73913 DYNA INTERN> 693.59029 946.42257 0.00000 399.42570 313.85653 DYNA EXTERN> -1893.56710 -3702.77219 0.00000 -2528.07774 0.00000 DYNA PRESS> 0.00000 -1630.49275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65600 UPDECI: Nonbond update at step 65620 UPDECI: Nonbond update at step 65640 UPDECI: Nonbond update at step 65660 UPDECI: Nonbond update at step 65680 DYNA> 65700 131.40000 -3739.71118 2050.06233 -5789.77351 300.46259 DYNA PROP> 21.49965 -3720.09928 2108.76273 19.61190 2732.53070 DYNA INTERN> 700.54592 933.93466 0.00000 393.70667 316.33449 DYNA EXTERN> -1900.15250 -3704.60885 0.00000 -2529.53389 0.00000 DYNA PRESS> 0.00000 -1821.68713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65700 UPDECI: Nonbond update at step 65720 UPDECI: Nonbond update at step 65740 UPDECI: Nonbond update at step 65760 UPDECI: Nonbond update at step 65780 DYNA> 65800 131.60000 -3738.42638 1995.47174 -5733.89812 292.46164 DYNA PROP> 21.63173 -3719.91456 2055.47018 18.51183 3648.41978 DYNA INTERN> 716.31097 959.83066 0.00000 377.21659 306.98094 DYNA EXTERN> -1925.51191 -3635.12186 0.00000 -2533.60351 0.00000 DYNA PRESS> 0.00000 -2432.27985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 65800 131.60000 -3738.42638 1995.47174 -5733.89812 292.46164 DYNA PROP> 21.63173 -3717.85780 2055.47018 20.56859 3648.41978 DYNA INTERN> 716.31097 959.83066 0.00000 377.21659 306.98094 DYNA EXTERN> -1925.51191 -3635.12186 0.00000 -2533.60351 0.00000 DYNA PRESS> 0.00000 -2432.27985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65800 UPDECI: Nonbond update at step 65820 UPDECI: Nonbond update at step 65840 UPDECI: Nonbond update at step 65860 UPDECI: Nonbond update at step 65880 DYNA> 65900 131.80000 -3740.10603 2083.76747 -5823.87350 305.40250 DYNA PROP> 21.18782 -3719.11887 2140.92492 20.98716 1253.75152 DYNA INTERN> 670.53863 926.04936 0.00000 367.07099 314.01910 DYNA EXTERN> -1868.23736 -3723.56891 0.00000 -2509.74531 0.00000 DYNA PRESS> 0.00000 -835.83435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 65900 UPDECI: Nonbond update at step 65920 UPDECI: Nonbond update at step 65940 UPDECI: Nonbond update at step 65960 UPDECI: Nonbond update at step 65980 DYNA> 66000 132.00000 -3739.82924 2083.70021 -5823.52945 305.39264 DYNA PROP> 21.25496 -3719.42273 2141.29946 20.40651 1954.62393 DYNA INTERN> 669.56465 945.62319 0.00000 385.18585 309.53483 DYNA EXTERN> -1917.20490 -3708.07627 0.00000 -2508.15681 0.00000 DYNA PRESS> 0.00000 -1303.08262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 132.00000 -3738.39248 2049.09065 -5787.48313 300.32018 AVER PROP> 21.32807 -3718.85366 2107.70085 19.53882 2123.88069 AVER INTERN> 671.55334 949.07375 0.00000 384.12310 308.15713 AVER EXTERN> -1886.58141 -3699.68440 0.00000 -2514.12464 0.00000 AVER PRESS> 0.00000 -1415.92046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 132.00000 1.32789 25.67285 26.33940 3.76268 FLUC PROP> 0.22709 0.75799 25.02779 1.18058 708.60620 FLUC INTERN> 18.58458 20.24902 0.00000 11.97534 12.12110 FLUC EXTERN> 17.96832 21.95316 0.00000 10.27020 0.00000 FLUC PRESS> 0.00000 472.40413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.50148831E-03 -1.50148831E-03 E AT STEP 0 : -3718.1022 -3718.1022 CORR. COEFFICIENT : -0.57182842 -0.57182842 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 66000 132.00000 -3739.82924 2083.70021 -5823.52945 305.39264 DYNA PROP> 21.25496 -3720.08460 2141.29946 19.74464 1954.62393 DYNA INTERN> 669.56465 945.62319 0.00000 385.18585 309.53483 DYNA EXTERN> -1917.20490 -3708.07627 0.00000 -2508.15681 0.00000 DYNA PRESS> 0.00000 -1303.08262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66000 UPDECI: Nonbond update at step 66020 UPDECI: Nonbond update at step 66040 UPDECI: Nonbond update at step 66060 UPDECI: Nonbond update at step 66080 DYNA> 66100 132.20000 -3737.95495 2033.58098 -5771.53593 298.04704 DYNA PROP> 21.47236 -3718.49090 2092.37223 19.46405 1506.54846 DYNA INTERN> 671.12810 963.67512 0.00000 367.25531 314.51194 DYNA EXTERN> -1885.59309 -3700.51791 0.00000 -2501.99541 0.00000 DYNA PRESS> 0.00000 -1004.36564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66100 UPDECI: Nonbond update at step 66120 UPDECI: Nonbond update at step 66140 UPDECI: Nonbond update at step 66160 UPDECI: Nonbond update at step 66180 DYNA> 66200 132.40000 -3737.38267 2040.62521 -5778.00789 299.07946 DYNA PROP> 21.47164 -3718.74390 2100.62952 18.63877 2945.81332 DYNA INTERN> 679.80232 981.51015 0.00000 353.04872 337.32389 DYNA EXTERN> -1879.85496 -3727.50196 0.00000 -2522.33605 0.00000 DYNA PRESS> 0.00000 -1963.87555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 66200 132.40000 -3737.38267 2040.62521 -5778.00789 299.07946 DYNA PROP> 21.47164 -3710.81171 2100.62952 26.57097 2945.81332 DYNA INTERN> 679.80232 981.51015 0.00000 353.04872 337.32389 DYNA EXTERN> -1879.85496 -3727.50196 0.00000 -2522.33605 0.00000 DYNA PRESS> 0.00000 -1963.87555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66200 UPDECI: Nonbond update at step 66220 UPDECI: Nonbond update at step 66240 UPDECI: Nonbond update at step 66260 UPDECI: Nonbond update at step 66280 DYNA> 66300 132.60000 -3736.84714 2028.86746 -5765.71460 297.35621 DYNA PROP> 21.49719 -3718.08740 2088.87519 18.75973 2073.34182 DYNA INTERN> 671.02914 971.19710 0.00000 384.51528 322.67661 DYNA EXTERN> -1877.85321 -3719.65802 0.00000 -2517.62150 0.00000 DYNA PRESS> 0.00000 -1382.22788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66300 UPDECI: Nonbond update at step 66320 UPDECI: Nonbond update at step 66340 UPDECI: Nonbond update at step 66360 UPDECI: Nonbond update at step 66380 DYNA> 66400 132.80000 -3737.92833 2048.88080 -5786.80913 300.28942 DYNA PROP> 21.27096 -3717.72928 2107.83164 20.19905 1992.07583 DYNA INTERN> 672.30277 964.61731 0.00000 384.57137 305.50352 DYNA EXTERN> -1869.74868 -3735.43388 0.00000 -2508.62155 0.00000 DYNA PRESS> 0.00000 -1328.05056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 66400 132.80000 -3737.92833 2048.88080 -5786.80913 300.28942 DYNA PROP> 21.27096 -3709.05485 2107.83164 28.87347 1992.07583 DYNA INTERN> 672.30277 964.61731 0.00000 384.57137 305.50352 DYNA EXTERN> -1869.74868 -3735.43388 0.00000 -2508.62155 0.00000 DYNA PRESS> 0.00000 -1328.05056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66400 UPDECI: Nonbond update at step 66420 UPDECI: Nonbond update at step 66440 UPDECI: Nonbond update at step 66460 UPDECI: Nonbond update at step 66480 DYNA> 66500 133.00000 -3736.67269 2055.19103 -5791.86373 301.21426 DYNA PROP> 21.51396 -3717.65618 2114.80224 19.01652 2133.97084 DYNA INTERN> 681.15740 957.52390 0.00000 388.97506 308.69031 DYNA EXTERN> -1910.43690 -3704.31368 0.00000 -2513.45981 0.00000 DYNA PRESS> 0.00000 -1422.64723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66500 UPDECI: Nonbond update at step 66520 UPDECI: Nonbond update at step 66540 UPDECI: Nonbond update at step 66560 UPDECI: Nonbond update at step 66580 DYNA> 66600 133.20000 -3737.67408 2020.66353 -5758.33760 296.15382 DYNA PROP> 21.40005 -3718.42013 2079.80687 19.25394 2421.26511 DYNA INTERN> 661.01826 974.64868 0.00000 402.30028 302.80512 DYNA EXTERN> -1871.46256 -3699.33879 0.00000 -2528.30858 0.00000 DYNA PRESS> 0.00000 -1614.17674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 66600 133.20000 -3737.67408 2020.66353 -5758.33760 296.15382 DYNA PROP> 21.40005 -3722.10776 2079.80687 15.56632 2421.26511 DYNA INTERN> 661.01826 974.64868 0.00000 402.30028 302.80512 DYNA EXTERN> -1871.46256 -3699.33879 0.00000 -2528.30858 0.00000 DYNA PRESS> 0.00000 -1614.17674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66600 UPDECI: Nonbond update at step 66620 UPDECI: Nonbond update at step 66640 UPDECI: Nonbond update at step 66660 UPDECI: Nonbond update at step 66680 DYNA> 66700 133.40000 -3736.64381 2012.24269 -5748.88650 294.91964 DYNA PROP> 21.79309 -3718.63280 2072.59410 18.01101 1196.12214 DYNA INTERN> 702.53010 950.81799 0.00000 369.86498 299.31585 DYNA EXTERN> -1857.68581 -3684.24186 0.00000 -2529.48774 0.00000 DYNA PRESS> 0.00000 -797.41476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66700 UPDECI: Nonbond update at step 66720 UPDECI: Nonbond update at step 66740 UPDECI: Nonbond update at step 66760 UPDECI: Nonbond update at step 66780 DYNA> 66800 133.60000 -3737.77723 2060.98190 -5798.75913 302.06299 DYNA PROP> 21.40741 -3717.43023 2119.35996 20.34699 2327.96322 DYNA INTERN> 695.34278 962.19919 0.00000 363.44753 302.15490 DYNA EXTERN> -1907.36424 -3698.93298 0.00000 -2515.60631 0.00000 DYNA PRESS> 0.00000 -1551.97548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 66800 133.60000 -3737.77723 2060.98190 -5798.75913 302.06299 DYNA PROP> 21.40741 -3718.19196 2119.35996 19.58526 2327.96322 DYNA INTERN> 695.34278 962.19919 0.00000 363.44753 302.15490 DYNA EXTERN> -1907.36424 -3698.93298 0.00000 -2515.60631 0.00000 DYNA PRESS> 0.00000 -1551.97548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66800 UPDECI: Nonbond update at step 66820 UPDECI: Nonbond update at step 66840 UPDECI: Nonbond update at step 66860 UPDECI: Nonbond update at step 66880 DYNA> 66900 133.80000 -3736.39602 2021.78789 -5758.18391 296.31861 DYNA PROP> 21.63618 -3717.49986 2081.77521 18.89616 777.34857 DYNA INTERN> 693.36828 931.45406 0.00000 370.99370 320.26706 DYNA EXTERN> -1841.08951 -3725.40310 0.00000 -2507.77439 0.00000 DYNA PRESS> 0.00000 -518.23238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 66900 UPDECI: Nonbond update at step 66920 UPDECI: Nonbond update at step 66940 UPDECI: Nonbond update at step 66960 UPDECI: Nonbond update at step 66980 DYNA> 67000 134.00000 -3737.83949 2062.68597 -5800.52545 302.31274 DYNA PROP> 21.44925 -3717.97130 2121.54161 19.86818 2410.40885 DYNA INTERN> 679.96911 947.92563 0.00000 385.41859 323.45467 DYNA EXTERN> -1887.02185 -3725.27498 0.00000 -2524.99662 0.00000 DYNA PRESS> 0.00000 -1606.93923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 134.00000 -3737.73592 2052.16064 -5789.89657 300.77012 AVER PROP> 21.38262 -3718.09520 2111.08696 19.64072 2063.11726 AVER INTERN> 674.76888 952.86410 0.00000 385.45161 308.15034 AVER EXTERN> -1880.16343 -3714.22893 0.00000 -2516.73914 0.00000 AVER PRESS> 0.00000 -1375.41150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 134.00000 1.18737 23.57062 24.33843 3.45457 FLUC PROP> 0.21927 0.50001 22.87145 1.20622 715.07291 FLUC INTERN> 17.43305 21.06219 0.00000 13.14222 11.85235 FLUC EXTERN> 17.88595 17.60763 0.00000 8.23289 0.00000 FLUC PRESS> 0.00000 476.71528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.17047215E-03 1.17047215E-03 E AT STEP 0 : -3718.6810 -3718.6810 CORR. COEFFICIENT : 0.67575939 0.67575939 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 67000 134.00000 -3737.83949 2062.68597 -5800.52545 302.31274 DYNA PROP> 21.44925 -3718.56705 2121.54161 19.27244 2410.40885 DYNA INTERN> 679.96911 947.92563 0.00000 385.41859 323.45467 DYNA EXTERN> -1887.02185 -3725.27498 0.00000 -2524.99662 0.00000 DYNA PRESS> 0.00000 -1606.93923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67000 UPDECI: Nonbond update at step 67020 UPDECI: Nonbond update at step 67040 UPDECI: Nonbond update at step 67060 UPDECI: Nonbond update at step 67080 DYNA> 67100 134.20000 -3738.08130 2091.42972 -5829.51102 306.52550 DYNA PROP> 21.24843 -3717.35642 2149.38143 20.72488 1413.74682 DYNA INTERN> 644.35216 944.33464 0.00000 372.56405 313.79922 DYNA EXTERN> -1867.97439 -3705.43678 0.00000 -2531.14992 0.00000 DYNA PRESS> 0.00000 -942.49788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67100 UPDECI: Nonbond update at step 67120 UPDECI: Nonbond update at step 67140 UPDECI: Nonbond update at step 67160 UPDECI: Nonbond update at step 67180 DYNA> 67200 134.40000 -3737.17398 2022.37859 -5759.55257 296.40518 DYNA PROP> 21.35276 -3718.22750 2081.83499 18.94649 2428.28122 DYNA INTERN> 673.24415 951.54860 0.00000 397.76589 306.12495 DYNA EXTERN> -1860.88884 -3689.32811 0.00000 -2538.01922 0.00000 DYNA PRESS> 0.00000 -1618.85415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 67200 134.40000 -3737.17398 2022.37859 -5759.55257 296.40518 DYNA PROP> 21.35276 -3716.77162 2081.83499 20.40237 2428.28122 DYNA INTERN> 673.24415 951.54860 0.00000 397.76589 306.12495 DYNA EXTERN> -1860.88884 -3689.32811 0.00000 -2538.01922 0.00000 DYNA PRESS> 0.00000 -1618.85415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67200 UPDECI: Nonbond update at step 67220 UPDECI: Nonbond update at step 67240 UPDECI: Nonbond update at step 67260 UPDECI: Nonbond update at step 67280 DYNA> 67300 134.60000 -3735.52077 1994.56268 -5730.08345 292.32841 DYNA PROP> 21.84947 -3717.93119 2055.66068 17.58959 2382.68085 DYNA INTERN> 687.56277 987.97381 0.00000 375.61665 305.76239 DYNA EXTERN> -1879.73783 -3663.19390 0.00000 -2544.06734 0.00000 DYNA PRESS> 0.00000 -1588.45390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67300 UPDECI: Nonbond update at step 67320 UPDECI: Nonbond update at step 67340 UPDECI: Nonbond update at step 67360 UPDECI: Nonbond update at step 67380 DYNA> 67400 134.80000 -3737.60176 2024.01654 -5761.61830 296.64525 DYNA PROP> 21.46872 -3717.81795 2082.97350 19.78381 3907.44466 DYNA INTERN> 721.74263 952.88118 0.00000 374.13249 287.21853 DYNA EXTERN> -1849.57737 -3698.11469 0.00000 -2549.90107 0.00000 DYNA PRESS> 0.00000 -2604.96310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 67400 134.80000 -3737.60176 2024.01654 -5761.61830 296.64525 DYNA PROP> 21.46872 -3716.22706 2082.97350 21.37470 3907.44466 DYNA INTERN> 721.74263 952.88118 0.00000 374.13249 287.21853 DYNA EXTERN> -1849.57737 -3698.11469 0.00000 -2549.90107 0.00000 DYNA PRESS> 0.00000 -2604.96310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67400 UPDECI: Nonbond update at step 67420 UPDECI: Nonbond update at step 67440 UPDECI: Nonbond update at step 67460 UPDECI: Nonbond update at step 67480 DYNA> 67500 135.00000 -3739.35427 2070.79615 -5810.15042 303.50139 DYNA PROP> 21.15777 -3718.24293 2128.13673 21.11134 2201.64929 DYNA INTERN> 668.49486 936.73529 0.00000 391.38032 292.05616 DYNA EXTERN> -1844.54155 -3708.18295 0.00000 -2546.09254 0.00000 DYNA PRESS> 0.00000 -1467.76620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67500 UPDECI: Nonbond update at step 67520 UPDECI: Nonbond update at step 67540 UPDECI: Nonbond update at step 67560 UPDECI: Nonbond update at step 67580 DYNA> 67600 135.20000 -3737.74225 2079.54547 -5817.28772 304.78371 DYNA PROP> 21.36335 -3717.95674 2138.22200 19.78551 2210.97318 DYNA INTERN> 667.23694 951.34004 0.00000 374.18546 288.82271 DYNA EXTERN> -1862.52961 -3698.63868 0.00000 -2537.70457 0.00000 DYNA PRESS> 0.00000 -1473.98212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 67600 135.20000 -3737.74225 2079.54547 -5817.28772 304.78371 DYNA PROP> 21.36335 -3723.14288 2138.22200 14.59937 2210.97318 DYNA INTERN> 667.23694 951.34004 0.00000 374.18546 288.82271 DYNA EXTERN> -1862.52961 -3698.63868 0.00000 -2537.70457 0.00000 DYNA PRESS> 0.00000 -1473.98212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67600 UPDECI: Nonbond update at step 67620 UPDECI: Nonbond update at step 67640 UPDECI: Nonbond update at step 67660 UPDECI: Nonbond update at step 67680 DYNA> 67700 135.40000 -3736.51774 2016.27101 -5752.78875 295.51004 DYNA PROP> 21.49268 -3716.72243 2075.45492 19.79532 2725.09559 DYNA INTERN> 691.29218 966.63289 0.00000 374.50647 300.55470 DYNA EXTERN> -1878.38963 -3676.39925 0.00000 -2530.98611 0.00000 DYNA PRESS> 0.00000 -1816.73039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67700 UPDECI: Nonbond update at step 67720 UPDECI: Nonbond update at step 67740 UPDECI: Nonbond update at step 67760 UPDECI: Nonbond update at step 67780 DYNA> 67800 135.60000 -3735.10456 2069.53957 -5804.64413 303.31722 DYNA PROP> 21.10352 -3715.05058 2127.65354 20.05398 3017.53351 DYNA INTERN> 676.97325 930.24195 0.00000 398.14382 315.72332 DYNA EXTERN> -1909.41341 -3709.03812 0.00000 -2507.27496 0.00000 DYNA PRESS> 0.00000 -2011.68901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 67800 135.60000 -3735.10456 2069.53957 -5804.64413 303.31722 DYNA PROP> 21.10352 -3713.77210 2127.65354 21.33246 3017.53351 DYNA INTERN> 676.97325 930.24195 0.00000 398.14382 315.72332 DYNA EXTERN> -1909.41341 -3709.03812 0.00000 -2507.27496 0.00000 DYNA PRESS> 0.00000 -2011.68901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67800 UPDECI: Nonbond update at step 67820 UPDECI: Nonbond update at step 67840 UPDECI: Nonbond update at step 67860 UPDECI: Nonbond update at step 67880 DYNA> 67900 135.80000 -3734.30629 2074.29077 -5808.59705 304.01357 DYNA PROP> 21.43453 -3715.11796 2133.49984 19.18833 694.73924 DYNA INTERN> 677.71036 937.01939 0.00000 388.23883 304.98119 DYNA EXTERN> -1875.00747 -3754.46474 0.00000 -2487.07462 0.00000 DYNA PRESS> 0.00000 -463.15949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 67900 UPDECI: Nonbond update at step 67920 UPDECI: Nonbond update at step 67940 UPDECI: Nonbond update at step 67960 UPDECI: Nonbond update at step 67980 DYNA> 68000 136.00000 -3734.61332 2079.09455 -5813.70787 304.71763 DYNA PROP> 21.28900 -3714.04044 2137.37338 20.57288 2659.14787 DYNA INTERN> 684.74781 917.99708 0.00000 404.38582 308.25424 DYNA EXTERN> -1933.10743 -3705.54414 0.00000 -2490.44125 0.00000 DYNA PRESS> 0.00000 -1772.76524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 136.00000 -3736.54819 2050.58099 -5787.12918 300.53860 AVER PROP> 21.37465 -3716.90518 2109.50718 19.64301 2155.07893 AVER INTERN> 677.79975 943.78075 0.00000 387.97277 309.06104 AVER EXTERN> -1875.99092 -3702.94774 0.00000 -2526.80483 0.00000 AVER PRESS> 0.00000 -1436.71929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 136.00000 1.87095 27.72198 28.26774 4.06301 FLUC PROP> 0.23650 1.44593 27.01095 1.28795 769.79755 FLUC INTERN> 18.64277 20.00523 0.00000 13.80084 14.11221 FLUC EXTERN> 24.18941 17.21785 0.00000 19.64431 0.00000 FLUC PRESS> 0.00000 513.19837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.94719896E-03 3.94719896E-03 E AT STEP 0 : -3718.8808 -3718.8808 CORR. COEFFICIENT : 0.78804328 0.78804328 VELOCITIES HAVE BEEN SCALED - 0.99188 OLD TEMPERATURE - 304.7176 NEW TEMPERATURE - 299.7865 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 48.243272 VELOCITY : 7.35502412E-14 -9.22358195E-14 4.01665279E-03 ANGULAR MOMENTUM : 211.26360 -469.44508 -5.68767278E-10 KINETIC ENERGY : 0.22861390 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 68000 136.00000 -3768.50747 2045.20040 -5813.70787 299.75001 DYNA PROP> 21.28900 -3749.08209 2103.47117 19.42538 2655.11961 DYNA INTERN> 684.74781 917.99708 0.00000 404.38582 308.25424 DYNA EXTERN> -1933.10743 -3705.54414 0.00000 -2490.44125 0.00000 DYNA PRESS> 0.00000 -1770.07974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68000 UPDECI: Nonbond update at step 68020 UPDECI: Nonbond update at step 68040 UPDECI: Nonbond update at step 68060 UPDECI: Nonbond update at step 68080 DYNA> 68100 136.20000 -3768.59175 2035.16326 -5803.75501 298.27894 DYNA PROP> 21.18180 -3748.13631 2093.26825 20.45544 1497.79852 DYNA INTERN> 666.40922 938.31679 0.00000 391.10584 287.28346 DYNA EXTERN> -1899.12547 -3706.24728 0.00000 -2481.49756 0.00000 DYNA PRESS> 0.00000 -998.53235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68100 UPDECI: Nonbond update at step 68120 UPDECI: Nonbond update at step 68140 UPDECI: Nonbond update at step 68160 UPDECI: Nonbond update at step 68180 DYNA> 68200 136.40000 -3766.80139 2051.42620 -5818.22759 300.66248 DYNA PROP> 21.33348 -3748.57136 2110.88621 18.23003 1132.67630 DYNA INTERN> 666.12328 962.26474 0.00000 378.08391 295.98746 DYNA EXTERN> -1902.12760 -3730.51335 0.00000 -2488.04602 0.00000 DYNA PRESS> 0.00000 -755.11753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 68200 136.40000 -3766.80139 2051.42620 -5818.22759 300.66248 DYNA PROP> 21.33348 -3751.35981 2110.88621 15.44158 1132.67630 DYNA INTERN> 666.12328 962.26474 0.00000 378.08391 295.98746 DYNA EXTERN> -1902.12760 -3730.51335 0.00000 -2488.04602 0.00000 DYNA PRESS> 0.00000 -755.11753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68200 UPDECI: Nonbond update at step 68220 UPDECI: Nonbond update at step 68240 UPDECI: Nonbond update at step 68260 UPDECI: Nonbond update at step 68280 DYNA> 68300 136.60000 -3768.85376 2040.19997 -5809.05373 299.01713 DYNA PROP> 21.02287 -3748.39653 2097.86227 20.45723 3354.88032 DYNA INTERN> 674.50436 958.70108 0.00000 371.45836 309.01167 DYNA EXTERN> -1916.10562 -3705.32726 0.00000 -2501.29631 0.00000 DYNA PRESS> 0.00000 -2236.58688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68300 UPDECI: Nonbond update at step 68320 UPDECI: Nonbond update at step 68340 UPDECI: Nonbond update at step 68360 UPDECI: Nonbond update at step 68380 DYNA> 68400 136.80000 -3767.57163 2051.27116 -5818.84279 300.63976 DYNA PROP> 21.41547 -3749.19022 2110.20403 18.38141 2691.93260 DYNA INTERN> 677.24926 949.93643 0.00000 374.43935 279.25923 DYNA EXTERN> -1858.68491 -3719.53712 0.00000 -2521.50503 0.00000 DYNA PRESS> 0.00000 -1794.62173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 68400 136.80000 -3767.57163 2051.27116 -5818.84279 300.63976 DYNA PROP> 21.41547 -3753.80422 2110.20403 13.76741 2691.93260 DYNA INTERN> 677.24926 949.93643 0.00000 374.43935 279.25923 DYNA EXTERN> -1858.68491 -3719.53712 0.00000 -2521.50503 0.00000 DYNA PRESS> 0.00000 -1794.62173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68400 UPDECI: Nonbond update at step 68420 UPDECI: Nonbond update at step 68440 UPDECI: Nonbond update at step 68460 UPDECI: Nonbond update at step 68480 DYNA> 68500 137.00000 -3767.74379 2009.28297 -5777.02676 294.48586 DYNA PROP> 21.32679 -3749.01147 2067.74652 18.73232 2390.84332 DYNA INTERN> 685.45321 963.27910 0.00000 381.19910 307.26436 DYNA EXTERN> -1895.00507 -3693.64072 0.00000 -2525.57674 0.00000 DYNA PRESS> 0.00000 -1593.89554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68500 UPDECI: Nonbond update at step 68520 UPDECI: Nonbond update at step 68540 UPDECI: Nonbond update at step 68560 UPDECI: Nonbond update at step 68580 DYNA> 68600 137.20000 -3770.11601 2067.69908 -5837.81509 303.04748 DYNA PROP> 21.03283 -3749.21923 2124.16730 20.89678 1385.11087 DYNA INTERN> 664.68670 914.41295 0.00000 366.13733 293.31904 DYNA EXTERN> -1844.74136 -3721.06760 0.00000 -2510.56215 0.00000 DYNA PRESS> 0.00000 -923.40725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 68600 137.20000 -3770.11601 2067.69908 -5837.81509 303.04748 DYNA PROP> 21.03283 -3750.44737 2124.16730 19.66863 1385.11087 DYNA INTERN> 664.68670 914.41295 0.00000 366.13733 293.31904 DYNA EXTERN> -1844.74136 -3721.06760 0.00000 -2510.56215 0.00000 DYNA PRESS> 0.00000 -923.40725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68600 UPDECI: Nonbond update at step 68620 UPDECI: Nonbond update at step 68640 UPDECI: Nonbond update at step 68660 UPDECI: Nonbond update at step 68680 DYNA> 68700 137.40000 -3769.36414 2031.48456 -5800.84870 297.73978 DYNA PROP> 21.07230 -3749.71783 2088.88806 19.64631 1620.82276 DYNA INTERN> 674.97045 940.82486 0.00000 383.01110 322.51415 DYNA EXTERN> -1867.95214 -3735.63961 0.00000 -2518.57750 0.00000 DYNA PRESS> 0.00000 -1080.54851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68700 UPDECI: Nonbond update at step 68720 UPDECI: Nonbond update at step 68740 UPDECI: Nonbond update at step 68760 UPDECI: Nonbond update at step 68780 DYNA> 68800 137.60000 -3767.94437 2017.14118 -5785.08555 295.63758 DYNA PROP> 21.30392 -3749.60874 2076.14171 18.33563 1497.65518 DYNA INTERN> 680.76100 943.75761 0.00000 372.37237 322.84629 DYNA EXTERN> -1856.15965 -3726.22666 0.00000 -2522.43651 0.00000 DYNA PRESS> 0.00000 -998.43679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 68800 137.60000 -3767.94437 2017.14118 -5785.08555 295.63758 DYNA PROP> 21.30392 -3746.57693 2076.14171 21.36744 1497.65518 DYNA INTERN> 680.76100 943.75761 0.00000 372.37237 322.84629 DYNA EXTERN> -1856.15965 -3726.22666 0.00000 -2522.43651 0.00000 DYNA PRESS> 0.00000 -998.43679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68800 UPDECI: Nonbond update at step 68820 UPDECI: Nonbond update at step 68840 UPDECI: Nonbond update at step 68860 UPDECI: Nonbond update at step 68880 DYNA> 68900 137.80000 -3770.25336 2005.85405 -5776.10741 293.98330 DYNA PROP> 21.11034 -3750.35962 2063.43361 19.89373 3130.94998 DYNA INTERN> 681.18738 959.92252 0.00000 404.80437 311.79412 DYNA EXTERN> -1897.31741 -3696.47105 0.00000 -2540.02735 0.00000 DYNA PRESS> 0.00000 -2087.29999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 68900 UPDECI: Nonbond update at step 68920 UPDECI: Nonbond update at step 68940 UPDECI: Nonbond update at step 68960 UPDECI: Nonbond update at step 68980 DYNA> 69000 138.00000 -3769.34649 2048.98785 -5818.33433 300.30511 DYNA PROP> 21.07907 -3749.34298 2106.21036 20.00350 1437.91134 DYNA INTERN> 660.32958 971.23104 0.00000 376.14905 307.95658 DYNA EXTERN> -1878.48199 -3737.83238 0.00000 -2517.68622 0.00000 DYNA PRESS> 0.00000 -958.60756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 138.00000 -3768.45825 2036.09455 -5804.55279 298.41543 AVER PROP> 21.23539 -3749.08290 2094.22274 19.37535 2123.34590 AVER INTERN> 673.02878 948.46416 0.00000 379.11012 303.80928 AVER EXTERN> -1883.68334 -3712.98606 0.00000 -2512.29574 0.00000 AVER PRESS> 0.00000 -1415.56393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 138.00000 1.22470 26.12015 26.79588 3.82824 FLUC PROP> 0.22032 0.67600 25.47196 1.17318 825.44937 FLUC INTERN> 18.13244 21.25226 0.00000 14.40791 12.28341 FLUC EXTERN> 22.58937 21.93400 0.00000 17.36544 0.00000 FLUC PRESS> 0.00000 550.29958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.07363993E-03 -2.07363993E-03 E AT STEP 0 : -3748.0450 -3748.0450 CORR. COEFFICIENT : -0.88551007 -0.88551007 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 69000 138.00000 -3769.34649 2048.98785 -5818.33433 300.30511 DYNA PROP> 21.07907 -3749.20523 2106.21036 20.14126 1437.91134 DYNA INTERN> 660.32958 971.23104 0.00000 376.14905 307.95658 DYNA EXTERN> -1878.48199 -3737.83238 0.00000 -2517.68622 0.00000 DYNA PRESS> 0.00000 -958.60756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69000 UPDECI: Nonbond update at step 69020 UPDECI: Nonbond update at step 69040 UPDECI: Nonbond update at step 69060 UPDECI: Nonbond update at step 69080 DYNA> 69100 138.20000 -3766.83154 2039.61159 -5806.44314 298.93090 DYNA PROP> 21.13634 -3748.06833 2097.94187 18.76321 1007.83635 DYNA INTERN> 661.57419 989.06623 0.00000 381.26259 314.71347 DYNA EXTERN> -1883.09735 -3776.19088 0.00000 -2493.77139 0.00000 DYNA PRESS> 0.00000 -671.89090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69100 UPDECI: Nonbond update at step 69120 UPDECI: Nonbond update at step 69140 UPDECI: Nonbond update at step 69160 UPDECI: Nonbond update at step 69180 DYNA> 69200 138.40000 -3767.68149 2066.32158 -5834.00307 302.84559 DYNA PROP> 21.05847 -3747.43160 2123.71144 20.24989 1911.31847 DYNA INTERN> 677.90325 938.51675 0.00000 374.29441 303.67373 DYNA EXTERN> -1889.31032 -3740.97988 0.00000 -2498.10100 0.00000 DYNA PRESS> 0.00000 -1274.21232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 69200 138.40000 -3767.68149 2066.32158 -5834.00307 302.84559 DYNA PROP> 21.05847 -3747.06435 2123.71144 20.61714 1911.31847 DYNA INTERN> 677.90325 938.51675 0.00000 374.29441 303.67373 DYNA EXTERN> -1889.31032 -3740.97988 0.00000 -2498.10100 0.00000 DYNA PRESS> 0.00000 -1274.21232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69200 UPDECI: Nonbond update at step 69220 UPDECI: Nonbond update at step 69240 UPDECI: Nonbond update at step 69260 UPDECI: Nonbond update at step 69280 DYNA> 69300 138.60000 -3766.76607 2022.04286 -5788.80892 296.35598 DYNA PROP> 21.11840 -3746.87382 2079.95272 19.89224 2513.31590 DYNA INTERN> 662.12985 964.30500 0.00000 373.49932 311.88726 DYNA EXTERN> -1914.87564 -3691.21556 0.00000 -2494.53915 0.00000 DYNA PRESS> 0.00000 -1675.54394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69300 UPDECI: Nonbond update at step 69320 UPDECI: Nonbond update at step 69340 UPDECI: Nonbond update at step 69360 UPDECI: Nonbond update at step 69380 DYNA> 69400 138.80000 -3765.19211 2030.26637 -5795.45847 297.56124 DYNA PROP> 21.18458 -3746.14527 2088.58855 19.04684 3381.92549 DYNA INTERN> 687.40349 967.27058 0.00000 346.58271 289.41227 DYNA EXTERN> -1918.78773 -3682.49784 0.00000 -2484.84195 0.00000 DYNA PRESS> 0.00000 -2254.61699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 69400 138.80000 -3765.19211 2030.26637 -5795.45847 297.56124 DYNA PROP> 21.18458 -3747.78818 2088.58855 17.40393 3381.92549 DYNA INTERN> 687.40349 967.27058 0.00000 346.58271 289.41227 DYNA EXTERN> -1918.78773 -3682.49784 0.00000 -2484.84195 0.00000 DYNA PRESS> 0.00000 -2254.61699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69400 UPDECI: Nonbond update at step 69420 UPDECI: Nonbond update at step 69440 UPDECI: Nonbond update at step 69460 UPDECI: Nonbond update at step 69480 DYNA> 69500 139.00000 -3764.41599 2045.17307 -5809.58907 299.74600 DYNA PROP> 21.26129 -3746.00017 2104.32134 18.41582 1274.90258 DYNA INTERN> 666.26429 958.96885 0.00000 360.27556 320.04009 DYNA EXTERN> -1934.47835 -3697.76503 0.00000 -2482.89448 0.00000 DYNA PRESS> 0.00000 -849.93505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69500 UPDECI: Nonbond update at step 69520 UPDECI: Nonbond update at step 69540 UPDECI: Nonbond update at step 69560 UPDECI: Nonbond update at step 69580 DYNA> 69600 139.20000 -3765.73464 2067.30026 -5833.03491 302.98902 DYNA PROP> 21.34371 -3745.87006 2125.58299 19.86458 1908.62152 DYNA INTERN> 684.83579 920.71655 0.00000 368.23346 297.09718 DYNA EXTERN> -1897.53093 -3727.62631 0.00000 -2478.76065 0.00000 DYNA PRESS> 0.00000 -1272.41434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 69600 139.20000 -3765.73464 2067.30026 -5833.03491 302.98902 DYNA PROP> 21.34371 -3750.63060 2125.58299 15.10404 1908.62152 DYNA INTERN> 684.83579 920.71655 0.00000 368.23346 297.09718 DYNA EXTERN> -1897.53093 -3727.62631 0.00000 -2478.76065 0.00000 DYNA PRESS> 0.00000 -1272.41434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69600 UPDECI: Nonbond update at step 69620 UPDECI: Nonbond update at step 69640 UPDECI: Nonbond update at step 69660 UPDECI: Nonbond update at step 69680 DYNA> 69700 139.40000 -3765.13199 2057.83138 -5822.96337 301.60124 DYNA PROP> 21.42725 -3745.86749 2116.75571 19.26450 2051.82226 DYNA INTERN> 675.79260 936.69679 0.00000 387.66965 288.34334 DYNA EXTERN> -1895.50112 -3725.93441 0.00000 -2490.03021 0.00000 DYNA PRESS> 0.00000 -1367.88151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69700 UPDECI: Nonbond update at step 69720 UPDECI: Nonbond update at step 69740 UPDECI: Nonbond update at step 69760 UPDECI: Nonbond update at step 69780 DYNA> 69800 139.60000 -3764.80725 2037.41693 -5802.22418 298.60924 DYNA PROP> 21.50878 -3745.50944 2097.01006 19.29781 2569.08706 DYNA INTERN> 687.10556 948.73461 0.00000 387.12596 302.21551 DYNA EXTERN> -1938.36161 -3691.29049 0.00000 -2497.75373 0.00000 DYNA PRESS> 0.00000 -1712.72471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 69800 139.60000 -3764.80725 2037.41693 -5802.22418 298.60924 DYNA PROP> 21.50878 -3745.78671 2097.01006 19.02054 2569.08706 DYNA INTERN> 687.10556 948.73461 0.00000 387.12596 302.21551 DYNA EXTERN> -1938.36161 -3691.29049 0.00000 -2497.75373 0.00000 DYNA PRESS> 0.00000 -1712.72471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69800 UPDECI: Nonbond update at step 69820 UPDECI: Nonbond update at step 69840 UPDECI: Nonbond update at step 69860 UPDECI: Nonbond update at step 69880 DYNA> 69900 139.80000 -3766.52140 2062.07619 -5828.59759 302.22337 DYNA PROP> 21.17928 -3745.55509 2120.54608 20.96632 1005.15672 DYNA INTERN> 646.03327 986.85529 0.00000 398.25710 307.57764 DYNA EXTERN> -1930.02287 -3748.29112 0.00000 -2489.00691 0.00000 DYNA PRESS> 0.00000 -670.10448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 69900 UPDECI: Nonbond update at step 69920 UPDECI: Nonbond update at step 69940 UPDECI: Nonbond update at step 69960 UPDECI: Nonbond update at step 69980 DYNA> 70000 140.00000 -3763.87131 2020.83213 -5784.70344 296.17853 DYNA PROP> 21.79738 -3745.84488 2082.45231 18.02643 1272.70854 DYNA INTERN> 668.53347 958.26565 0.00000 387.01703 307.53883 DYNA EXTERN> -1917.35424 -3685.82378 0.00000 -2502.88039 0.00000 DYNA PRESS> 0.00000 -848.47236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 140.00000 -3765.88396 2041.26941 -5807.15337 299.17387 AVER PROP> 21.31025 -3746.36862 2099.82222 19.51534 1996.03312 AVER INTERN> 672.69909 952.49966 0.00000 376.63608 304.51969 AVER EXTERN> -1907.35018 -3715.37304 0.00000 -2490.78468 0.00000 AVER PRESS> 0.00000 -1330.68875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 140.00000 1.36149 24.20302 24.83716 3.54726 FLUC PROP> 0.23235 1.06866 23.58816 1.10840 772.02564 FLUC INTERN> 18.32456 20.66484 0.00000 15.49278 12.62183 FLUC EXTERN> 23.37361 23.14479 0.00000 8.36821 0.00000 FLUC PRESS> 0.00000 514.68376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.15263974E-03 3.15263974E-03 E AT STEP 0 : -3747.9465 -3747.9465 CORR. COEFFICIENT : 0.85161421 0.85161421 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 70000 140.00000 -3763.87131 2020.83213 -5784.70344 296.17853 DYNA PROP> 21.79738 -3739.17825 2082.45231 24.69306 1272.70854 DYNA INTERN> 668.53347 958.26565 0.00000 387.01703 307.53883 DYNA EXTERN> -1917.35424 -3685.82378 0.00000 -2502.88039 0.00000 DYNA PRESS> 0.00000 -848.47236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70000 UPDECI: Nonbond update at step 70020 UPDECI: Nonbond update at step 70040 UPDECI: Nonbond update at step 70060 UPDECI: Nonbond update at step 70080 DYNA> 70100 140.20000 -3768.29675 2085.56774 -5853.86450 305.66635 DYNA PROP> 20.83888 -3745.34557 2141.95938 22.95119 2762.34062 DYNA INTERN> 644.59632 932.81077 0.00000 377.15263 296.72450 DYNA EXTERN> -1921.66287 -3681.74437 0.00000 -2501.74147 0.00000 DYNA PRESS> 0.00000 -1841.56041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70100 UPDECI: Nonbond update at step 70120 UPDECI: Nonbond update at step 70140 UPDECI: Nonbond update at step 70160 UPDECI: Nonbond update at step 70180 DYNA> 70200 140.40000 -3766.53293 2065.58874 -5832.12168 302.73818 DYNA PROP> 21.46701 -3746.40299 2124.62873 20.12994 1267.66854 DYNA INTERN> 659.89684 929.26733 0.00000 380.66601 307.66418 DYNA EXTERN> -1885.86424 -3717.05104 0.00000 -2506.70075 0.00000 DYNA PRESS> 0.00000 -845.11236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 70200 140.40000 -3766.53293 2065.58874 -5832.12168 302.73818 DYNA PROP> 21.46701 -3744.11322 2124.62873 22.41972 1267.66854 DYNA INTERN> 659.89684 929.26733 0.00000 380.66601 307.66418 DYNA EXTERN> -1885.86424 -3717.05104 0.00000 -2506.70075 0.00000 DYNA PRESS> 0.00000 -845.11236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70200 UPDECI: Nonbond update at step 70220 UPDECI: Nonbond update at step 70240 UPDECI: Nonbond update at step 70260 UPDECI: Nonbond update at step 70280 DYNA> 70300 140.60000 -3766.85376 2000.89956 -5767.75332 293.25716 DYNA PROP> 21.54378 -3747.03380 2060.08335 19.81996 1696.70757 DYNA INTERN> 678.61954 960.67674 0.00000 394.99090 303.57188 DYNA EXTERN> -1895.69000 -3688.65191 0.00000 -2521.27046 0.00000 DYNA PRESS> 0.00000 -1131.13838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70300 UPDECI: Nonbond update at step 70320 UPDECI: Nonbond update at step 70340 UPDECI: Nonbond update at step 70360 UPDECI: Nonbond update at step 70380 DYNA> 70400 140.80000 -3766.49725 2031.35011 -5797.84736 297.72007 DYNA PROP> 21.36308 -3746.92075 2090.52855 19.57650 2857.06922 DYNA INTERN> 667.19329 976.40600 0.00000 382.58157 307.63403 DYNA EXTERN> -1902.74991 -3698.22795 0.00000 -2530.68438 0.00000 DYNA PRESS> 0.00000 -1904.71281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 70400 140.80000 -3766.49725 2031.35011 -5797.84736 297.72007 DYNA PROP> 21.36308 -3743.31870 2090.52855 23.17855 2857.06922 DYNA INTERN> 667.19329 976.40600 0.00000 382.58157 307.63403 DYNA EXTERN> -1902.74991 -3698.22795 0.00000 -2530.68438 0.00000 DYNA PRESS> 0.00000 -1904.71281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70400 UPDECI: Nonbond update at step 70420 UPDECI: Nonbond update at step 70440 UPDECI: Nonbond update at step 70460 UPDECI: Nonbond update at step 70480 DYNA> 70500 141.00000 -3766.86925 2021.57051 -5788.43976 296.28675 DYNA PROP> 21.38392 -3747.36585 2080.66385 19.50339 2428.52881 DYNA INTERN> 668.73355 943.68988 0.00000 409.78602 321.68473 DYNA EXTERN> -1897.53066 -3716.34628 0.00000 -2518.45700 0.00000 DYNA PRESS> 0.00000 -1619.01921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70500 UPDECI: Nonbond update at step 70520 UPDECI: Nonbond update at step 70540 UPDECI: Nonbond update at step 70560 UPDECI: Nonbond update at step 70580 DYNA> 70600 141.20000 -3766.59852 2019.64803 -5786.24656 296.00499 DYNA PROP> 21.39520 -3747.67513 2079.45766 18.92339 2236.70827 DYNA INTERN> 687.97089 948.51931 0.00000 380.74235 317.88374 DYNA EXTERN> -1889.45457 -3709.66117 0.00000 -2522.24710 0.00000 DYNA PRESS> 0.00000 -1491.13885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 70600 141.20000 -3766.59852 2019.64803 -5786.24656 296.00499 DYNA PROP> 21.39520 -3753.08778 2079.45766 13.51074 2236.70827 DYNA INTERN> 687.97089 948.51931 0.00000 380.74235 317.88374 DYNA EXTERN> -1889.45457 -3709.66117 0.00000 -2522.24710 0.00000 DYNA PRESS> 0.00000 -1491.13885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70600 UPDECI: Nonbond update at step 70620 UPDECI: Nonbond update at step 70640 UPDECI: Nonbond update at step 70660 UPDECI: Nonbond update at step 70680 DYNA> 70700 141.40000 -3768.29150 2021.81395 -5790.10544 296.32243 DYNA PROP> 21.20980 -3746.72911 2079.93021 21.56239 2522.05982 DYNA INTERN> 672.15649 984.32196 0.00000 366.00039 312.47816 DYNA EXTERN> -1877.55197 -3740.45112 0.00000 -2507.05935 0.00000 DYNA PRESS> 0.00000 -1681.37322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70700 UPDECI: Nonbond update at step 70720 UPDECI: Nonbond update at step 70740 UPDECI: Nonbond update at step 70760 UPDECI: Nonbond update at step 70780 DYNA> 70800 141.60000 -3767.46790 2070.99597 -5838.46387 303.53068 DYNA PROP> 21.39681 -3747.28438 2129.64152 20.18352 1678.51063 DYNA INTERN> 695.07263 936.34779 0.00000 385.81570 290.06413 DYNA EXTERN> -1888.37415 -3752.87998 0.00000 -2504.50999 0.00000 DYNA PRESS> 0.00000 -1119.00709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 70800 141.60000 -3767.46790 2070.99597 -5838.46387 303.53068 DYNA PROP> 21.39681 -3745.60136 2129.64152 21.86653 1678.51063 DYNA INTERN> 695.07263 936.34779 0.00000 385.81570 290.06413 DYNA EXTERN> -1888.37415 -3752.87998 0.00000 -2504.50999 0.00000 DYNA PRESS> 0.00000 -1119.00709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70800 UPDECI: Nonbond update at step 70820 UPDECI: Nonbond update at step 70840 UPDECI: Nonbond update at step 70860 UPDECI: Nonbond update at step 70880 DYNA> 70900 141.80000 -3768.18279 2072.07423 -5840.25702 303.68871 DYNA PROP> 20.83233 -3745.95485 2128.78377 22.22794 1604.32629 DYNA INTERN> 655.28193 931.54514 0.00000 406.76886 306.18346 DYNA EXTERN> -1932.07796 -3708.63050 0.00000 -2499.32793 0.00000 DYNA PRESS> 0.00000 -1069.55086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70900 UPDECI: Nonbond update at step 70920 UPDECI: Nonbond update at step 70940 UPDECI: Nonbond update at step 70960 UPDECI: Nonbond update at step 70980 DYNA> 71000 142.00000 -3766.59319 2015.28008 -5781.87327 295.36481 DYNA PROP> 21.18255 -3745.78247 2073.35370 20.81071 2208.95210 DYNA INTERN> 683.14703 951.86216 0.00000 388.71698 306.64742 DYNA EXTERN> -1916.61429 -3697.25346 0.00000 -2498.37910 0.00000 DYNA PRESS> 0.00000 -1472.63473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 142.00000 -3766.39043 2038.66746 -5805.05789 298.79252 AVER PROP> 21.45157 -3746.62699 2097.95713 19.76344 2157.34457 AVER INTERN> 679.60436 945.70958 0.00000 388.28060 306.50712 AVER EXTERN> -1899.17868 -3716.23938 0.00000 -2509.74148 0.00000 AVER PRESS> 0.00000 -1438.22971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 142.00000 1.46064 26.62677 27.45876 3.90249 FLUC PROP> 0.26829 0.69456 25.82792 1.43439 769.59731 FLUC INTERN> 20.46099 20.97024 0.00000 12.51615 12.77499 FLUC EXTERN> 20.46959 18.48065 0.00000 11.01671 0.00000 FLUC PRESS> 0.00000 513.06487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.02660806E-04 -7.02660806E-04 E AT STEP 0 : -3746.2753 -3746.2753 CORR. COEFFICIENT : -0.29204115 -0.29204115 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 71000 142.00000 -3766.59319 2015.28008 -5781.87327 295.36481 DYNA PROP> 21.18255 -3748.69700 2073.35370 17.89619 2208.95210 DYNA INTERN> 683.14703 951.86216 0.00000 388.71698 306.64742 DYNA EXTERN> -1916.61429 -3697.25346 0.00000 -2498.37910 0.00000 DYNA PRESS> 0.00000 -1472.63473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71000 UPDECI: Nonbond update at step 71020 UPDECI: Nonbond update at step 71040 UPDECI: Nonbond update at step 71060 UPDECI: Nonbond update at step 71080 DYNA> 71100 142.20000 -3764.97671 2080.26855 -5845.24525 304.88969 DYNA PROP> 21.24273 -3745.03641 2139.21306 19.94029 1380.66101 DYNA INTERN> 673.37623 913.46203 0.00000 384.90029 307.94570 DYNA EXTERN> -1900.49686 -3737.80820 0.00000 -2486.62445 0.00000 DYNA PRESS> 0.00000 -920.44067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71100 UPDECI: Nonbond update at step 71120 UPDECI: Nonbond update at step 71140 UPDECI: Nonbond update at step 71160 UPDECI: Nonbond update at step 71180 DYNA> 71200 142.40000 -3764.14025 2044.07020 -5808.21045 299.58437 DYNA PROP> 21.55895 -3744.43254 2103.68961 19.70770 2144.52971 DYNA INTERN> 666.63815 947.39234 0.00000 390.67429 306.65638 DYNA EXTERN> -1894.37323 -3748.30840 0.00000 -2476.88997 0.00000 DYNA PRESS> 0.00000 -1429.68648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 71200 142.40000 -3764.14025 2044.07020 -5808.21045 299.58437 DYNA PROP> 21.55895 -3741.36418 2103.68961 22.77606 2144.52971 DYNA INTERN> 666.63815 947.39234 0.00000 390.67429 306.65638 DYNA EXTERN> -1894.37323 -3748.30840 0.00000 -2476.88997 0.00000 DYNA PRESS> 0.00000 -1429.68648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71200 UPDECI: Nonbond update at step 71220 UPDECI: Nonbond update at step 71240 UPDECI: Nonbond update at step 71260 UPDECI: Nonbond update at step 71280 DYNA> 71300 142.60000 -3763.96895 2017.58082 -5781.54977 295.70201 DYNA PROP> 21.83024 -3745.28939 2078.78516 18.67956 3075.82197 DYNA INTERN> 676.04509 990.58941 0.00000 372.91152 317.61526 DYNA EXTERN> -1891.25709 -3751.28011 0.00000 -2496.17385 0.00000 DYNA PRESS> 0.00000 -2050.54798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71300 UPDECI: Nonbond update at step 71320 UPDECI: Nonbond update at step 71340 UPDECI: Nonbond update at step 71360 UPDECI: Nonbond update at step 71380 DYNA> 71400 142.80000 -3766.74377 2036.12819 -5802.87196 298.42036 DYNA PROP> 21.56188 -3746.30088 2095.81779 20.44289 1660.92207 DYNA INTERN> 678.25343 927.47680 0.00000 389.65143 312.15982 DYNA EXTERN> -1891.13023 -3694.36838 0.00000 -2524.91483 0.00000 DYNA PRESS> 0.00000 -1107.28138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 71400 142.80000 -3766.74377 2036.12819 -5802.87196 298.42036 DYNA PROP> 21.56188 -3750.64881 2095.81779 16.09496 1660.92207 DYNA INTERN> 678.25343 927.47680 0.00000 389.65143 312.15982 DYNA EXTERN> -1891.13023 -3694.36838 0.00000 -2524.91483 0.00000 DYNA PRESS> 0.00000 -1107.28138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71400 UPDECI: Nonbond update at step 71420 UPDECI: Nonbond update at step 71440 UPDECI: Nonbond update at step 71460 UPDECI: Nonbond update at step 71480 DYNA> 71500 143.00000 -3766.32925 2015.45801 -5781.78726 295.39089 DYNA PROP> 21.65298 -3746.21403 2076.01920 20.11523 980.27450 DYNA INTERN> 691.91608 910.70686 0.00000 374.25234 337.61071 DYNA EXTERN> -1875.08745 -3692.73579 0.00000 -2528.45001 0.00000 DYNA PRESS> 0.00000 -653.51633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71500 UPDECI: Nonbond update at step 71520 UPDECI: Nonbond update at step 71540 UPDECI: Nonbond update at step 71560 UPDECI: Nonbond update at step 71580 DYNA> 71600 143.20000 -3768.20859 2041.58832 -5809.79691 299.22061 DYNA PROP> 21.39152 -3746.59035 2100.74412 21.61824 3140.48085 DYNA INTERN> 697.47303 920.22728 0.00000 365.88366 295.99375 DYNA EXTERN> -1857.06009 -3707.70866 0.00000 -2524.60589 0.00000 DYNA PRESS> 0.00000 -2093.65390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 71600 143.20000 -3768.20859 2041.58832 -5809.79691 299.22061 DYNA PROP> 21.39152 -3745.30064 2100.74412 22.90795 3140.48085 DYNA INTERN> 697.47303 920.22728 0.00000 365.88366 295.99375 DYNA EXTERN> -1857.06009 -3707.70866 0.00000 -2524.60589 0.00000 DYNA PRESS> 0.00000 -2093.65390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71600 UPDECI: Nonbond update at step 71620 UPDECI: Nonbond update at step 71640 UPDECI: Nonbond update at step 71660 UPDECI: Nonbond update at step 71680 DYNA> 71700 143.40000 -3766.74505 2007.26052 -5774.00556 294.18944 DYNA PROP> 21.57046 -3746.66695 2067.25394 20.07809 2072.78542 DYNA INTERN> 680.27723 922.98560 0.00000 375.07506 318.96206 DYNA EXTERN> -1894.43146 -3638.61173 0.00000 -2538.26231 0.00000 DYNA PRESS> 0.00000 -1381.85695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71700 UPDECI: Nonbond update at step 71720 UPDECI: Nonbond update at step 71740 UPDECI: Nonbond update at step 71760 UPDECI: Nonbond update at step 71780 DYNA> 71800 143.60000 -3767.33345 2053.19438 -5820.52784 300.92163 DYNA PROP> 21.36963 -3746.20492 2112.56166 21.12853 2295.54318 DYNA INTERN> 677.11149 934.94784 0.00000 358.83784 312.67081 DYNA EXTERN> -1897.31359 -3679.80266 0.00000 -2526.97957 0.00000 DYNA PRESS> 0.00000 -1530.36212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 71800 143.60000 -3767.33345 2053.19438 -5820.52784 300.92163 DYNA PROP> 21.36963 -3748.51296 2112.56166 18.82049 2295.54318 DYNA INTERN> 677.11149 934.94784 0.00000 358.83784 312.67081 DYNA EXTERN> -1897.31359 -3679.80266 0.00000 -2526.97957 0.00000 DYNA PRESS> 0.00000 -1530.36212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71800 UPDECI: Nonbond update at step 71820 UPDECI: Nonbond update at step 71840 UPDECI: Nonbond update at step 71860 UPDECI: Nonbond update at step 71880 DYNA> 71900 143.80000 -3765.11186 2046.56123 -5811.67308 299.94946 DYNA PROP> 22.03151 -3746.23999 2108.15190 18.87187 3038.14414 DYNA INTERN> 700.68075 937.51278 0.00000 359.48619 317.40200 DYNA EXTERN> -1903.58414 -3703.86101 0.00000 -2519.30965 0.00000 DYNA PRESS> 0.00000 -2025.42943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 71900 UPDECI: Nonbond update at step 71920 UPDECI: Nonbond update at step 71940 UPDECI: Nonbond update at step 71960 UPDECI: Nonbond update at step 71980 DYNA> 72000 144.00000 -3766.25935 2047.94057 -5814.19992 300.15162 DYNA PROP> 21.40377 -3745.88511 2107.68811 20.37424 1090.87960 DYNA INTERN> 683.60243 940.70839 0.00000 371.83635 296.48035 DYNA EXTERN> -1895.14951 -3705.59181 0.00000 -2506.08612 0.00000 DYNA PRESS> 0.00000 -727.25307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 144.00000 -3765.86234 2035.53198 -5801.39432 298.33298 AVER PROP> 21.55747 -3745.86799 2095.51951 19.99435 2113.70197 AVER INTERN> 681.82273 939.59438 0.00000 381.81366 309.68988 AVER EXTERN> -1897.86269 -3703.88562 0.00000 -2512.56666 0.00000 AVER PRESS> 0.00000 -1409.13464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 144.00000 1.40874 25.03006 25.63041 3.66847 FLUC PROP> 0.25316 0.74930 24.40437 1.24059 744.18605 FLUC INTERN> 17.87824 22.40500 0.00000 14.33792 12.78247 FLUC EXTERN> 24.58700 24.37448 0.00000 19.30219 0.00000 FLUC PRESS> 0.00000 496.12403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.63391487E-03 -1.63391487E-03 E AT STEP 0 : -3745.0502 -3745.0502 CORR. COEFFICIENT : -0.62947715 -0.62947715 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 72000 144.00000 -3766.25935 2047.94057 -5814.19992 300.15162 DYNA PROP> 21.40377 -3750.27292 2107.68811 15.98643 1090.87960 DYNA INTERN> 683.60243 940.70839 0.00000 371.83635 296.48035 DYNA EXTERN> -1895.14951 -3705.59181 0.00000 -2506.08612 0.00000 DYNA PRESS> 0.00000 -727.25307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72000 UPDECI: Nonbond update at step 72020 UPDECI: Nonbond update at step 72040 UPDECI: Nonbond update at step 72060 UPDECI: Nonbond update at step 72080 DYNA> 72100 144.20000 -3764.90888 2048.82705 -5813.73593 300.28154 DYNA PROP> 21.89253 -3746.52088 2110.19494 18.38800 2211.92491 DYNA INTERN> 694.53339 939.14626 0.00000 364.33397 329.26145 DYNA EXTERN> -1917.43425 -3710.59353 0.00000 -2512.98322 0.00000 DYNA PRESS> 0.00000 -1474.61661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72100 UPDECI: Nonbond update at step 72120 UPDECI: Nonbond update at step 72140 UPDECI: Nonbond update at step 72160 UPDECI: Nonbond update at step 72180 DYNA> 72200 144.40000 -3767.74384 2058.36766 -5826.11151 301.67984 DYNA PROP> 21.34912 -3747.05757 2117.35707 20.68627 1333.07804 DYNA INTERN> 662.14191 953.99521 0.00000 373.17714 285.68565 DYNA EXTERN> -1877.20666 -3706.36993 0.00000 -2517.53481 0.00000 DYNA PRESS> 0.00000 -888.71869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 72200 144.40000 -3767.74384 2058.36766 -5826.11151 301.67984 DYNA PROP> 21.34912 -3744.51931 2117.35707 23.22453 1333.07804 DYNA INTERN> 662.14191 953.99521 0.00000 373.17714 285.68565 DYNA EXTERN> -1877.20666 -3706.36993 0.00000 -2517.53481 0.00000 DYNA PRESS> 0.00000 -888.71869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72200 UPDECI: Nonbond update at step 72220 UPDECI: Nonbond update at step 72240 UPDECI: Nonbond update at step 72260 UPDECI: Nonbond update at step 72280 DYNA> 72300 144.60000 -3764.35595 2027.81562 -5792.17157 297.20205 DYNA PROP> 22.12353 -3747.23537 2090.44314 17.12058 3368.00593 DYNA INTERN> 735.33826 921.53681 0.00000 351.22418 339.15694 DYNA EXTERN> -1884.03834 -3744.21313 0.00000 -2511.17629 0.00000 DYNA PRESS> 0.00000 -2245.33729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72300 UPDECI: Nonbond update at step 72320 UPDECI: Nonbond update at step 72340 UPDECI: Nonbond update at step 72360 UPDECI: Nonbond update at step 72380 DYNA> 72400 144.80000 -3766.46205 2029.64230 -5796.10435 297.46977 DYNA PROP> 21.58062 -3746.90708 2089.60477 19.55497 2425.91536 DYNA INTERN> 684.24255 947.69285 0.00000 390.13203 316.57413 DYNA EXTERN> -1884.60558 -3726.96453 0.00000 -2523.17581 0.00000 DYNA PRESS> 0.00000 -1617.27691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 72400 144.80000 -3766.46205 2029.64230 -5796.10435 297.46977 DYNA PROP> 21.58062 -3740.80216 2089.60477 25.65989 2425.91536 DYNA INTERN> 684.24255 947.69285 0.00000 390.13203 316.57413 DYNA EXTERN> -1884.60558 -3726.96453 0.00000 -2523.17581 0.00000 DYNA PRESS> 0.00000 -1617.27691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72400 UPDECI: Nonbond update at step 72420 UPDECI: Nonbond update at step 72440 UPDECI: Nonbond update at step 72460 UPDECI: Nonbond update at step 72480 DYNA> 72500 145.00000 -3767.46037 2027.92101 -5795.38137 297.21750 DYNA PROP> 21.45251 -3746.73881 2086.32876 20.72155 2242.01179 DYNA INTERN> 703.06415 933.47337 0.00000 365.89504 319.79187 DYNA EXTERN> -1890.16059 -3701.92503 0.00000 -2525.52018 0.00000 DYNA PRESS> 0.00000 -1494.67453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72500 UPDECI: Nonbond update at step 72520 UPDECI: Nonbond update at step 72540 UPDECI: Nonbond update at step 72560 UPDECI: Nonbond update at step 72580 DYNA> 72600 145.20000 -3765.35708 2037.24667 -5802.60375 298.58429 DYNA PROP> 21.71519 -3745.56663 2097.16111 19.79045 1278.57730 DYNA INTERN> 689.34672 960.68514 0.00000 369.44609 293.48467 DYNA EXTERN> -1890.92866 -3716.51457 0.00000 -2508.12315 0.00000 DYNA PRESS> 0.00000 -852.38486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 72600 145.20000 -3765.35708 2037.24667 -5802.60375 298.58429 DYNA PROP> 21.71519 -3751.57566 2097.16111 13.78142 1278.57730 DYNA INTERN> 689.34672 960.68514 0.00000 369.44609 293.48467 DYNA EXTERN> -1890.92866 -3716.51457 0.00000 -2508.12315 0.00000 DYNA PRESS> 0.00000 -852.38486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72600 UPDECI: Nonbond update at step 72620 UPDECI: Nonbond update at step 72640 UPDECI: Nonbond update at step 72660 UPDECI: Nonbond update at step 72680 DYNA> 72700 145.40000 -3764.19357 2030.19436 -5794.38794 297.55069 DYNA PROP> 21.60289 -3745.66704 2090.75104 18.52653 1525.19281 DYNA INTERN> 698.10844 938.22689 0.00000 381.65130 299.78521 DYNA EXTERN> -1872.08432 -3728.00496 0.00000 -2512.07050 0.00000 DYNA PRESS> 0.00000 -1016.79520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72700 UPDECI: Nonbond update at step 72720 UPDECI: Nonbond update at step 72740 UPDECI: Nonbond update at step 72760 UPDECI: Nonbond update at step 72780 DYNA> 72800 145.60000 -3765.19348 2010.44821 -5775.64169 294.65664 DYNA PROP> 21.62509 -3746.38015 2070.34585 18.81333 3670.81462 DYNA INTERN> 700.60873 943.26643 0.00000 358.81664 304.29787 DYNA EXTERN> -1856.85667 -3701.41961 0.00000 -2524.35508 0.00000 DYNA PRESS> 0.00000 -2447.20975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 72800 145.60000 -3765.19348 2010.44821 -5775.64169 294.65664 DYNA PROP> 21.62509 -3746.30280 2070.34585 18.89068 3670.81462 DYNA INTERN> 700.60873 943.26643 0.00000 358.81664 304.29787 DYNA EXTERN> -1856.85667 -3701.41961 0.00000 -2524.35508 0.00000 DYNA PRESS> 0.00000 -2447.20975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72800 UPDECI: Nonbond update at step 72820 UPDECI: Nonbond update at step 72840 UPDECI: Nonbond update at step 72860 UPDECI: Nonbond update at step 72880 DYNA> 72900 145.80000 -3767.04167 2039.58178 -5806.62345 298.92653 DYNA PROP> 21.10659 -3745.88527 2097.38915 21.15641 1323.63182 DYNA INTERN> 629.43473 975.16478 0.00000 371.93663 316.98311 DYNA EXTERN> -1831.64673 -3757.97106 0.00000 -2510.52492 0.00000 DYNA PRESS> 0.00000 -882.42121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 72900 UPDECI: Nonbond update at step 72920 UPDECI: Nonbond update at step 72940 UPDECI: Nonbond update at step 72960 UPDECI: Nonbond update at step 72980 DYNA> 73000 146.00000 -3766.33940 2055.99165 -5822.33105 301.33160 DYNA PROP> 21.66734 -3746.46627 2115.47975 19.87313 2001.96688 DYNA INTERN> 701.63920 940.52944 0.00000 373.22315 300.74722 DYNA EXTERN> -1875.20762 -3731.61188 0.00000 -2531.65056 0.00000 DYNA PRESS> 0.00000 -1334.64459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 146.00000 -3766.23267 2034.23813 -5800.47081 298.14335 AVER PROP> 21.51324 -3746.37512 2093.80887 19.85756 2043.71168 AVER INTERN> 684.39110 949.10399 0.00000 372.25659 309.83288 AVER EXTERN> -1886.84133 -3712.23177 0.00000 -2516.98227 0.00000 AVER PRESS> 0.00000 -1362.47446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 146.00000 1.29709 24.43326 25.23273 3.58100 FLUC PROP> 0.23912 0.62876 23.72056 1.24269 817.54430 FLUC INTERN> 18.88371 20.47755 0.00000 10.43745 13.32197 FLUC EXTERN> 22.25956 17.50963 0.00000 7.89146 0.00000 FLUC PRESS> 0.00000 545.02953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.04380072E-04 7.04380072E-04 E AT STEP 0 : -3746.7277 -3746.7277 CORR. COEFFICIENT : 0.32339484 0.32339484 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 73000 146.00000 -3766.33940 2055.99165 -5822.33105 301.33160 DYNA PROP> 21.66734 -3748.85044 2115.47975 17.48897 2001.96688 DYNA INTERN> 701.63920 940.52944 0.00000 373.22315 300.74722 DYNA EXTERN> -1875.20762 -3731.61188 0.00000 -2531.65056 0.00000 DYNA PRESS> 0.00000 -1334.64459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73000 UPDECI: Nonbond update at step 73020 UPDECI: Nonbond update at step 73040 UPDECI: Nonbond update at step 73060 UPDECI: Nonbond update at step 73080 DYNA> 73100 146.20000 -3767.78873 2046.83504 -5814.62377 299.98959 DYNA PROP> 21.24677 -3745.78794 2104.47390 22.00079 2074.49013 DYNA INTERN> 664.66881 937.55082 0.00000 394.81102 311.85746 DYNA EXTERN> -1892.61530 -3696.60168 0.00000 -2534.29489 0.00000 DYNA PRESS> 0.00000 -1382.99342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73100 UPDECI: Nonbond update at step 73120 UPDECI: Nonbond update at step 73140 UPDECI: Nonbond update at step 73160 UPDECI: Nonbond update at step 73180 DYNA> 73200 146.40000 -3763.52581 2057.57855 -5821.10436 301.56418 DYNA PROP> 21.64011 -3744.65783 2118.45149 18.86799 4018.93621 DYNA INTERN> 683.73324 919.05221 0.00000 392.50225 336.53136 DYNA EXTERN> -1903.56190 -3734.12926 0.00000 -2515.23226 0.00000 DYNA PRESS> 0.00000 -2679.29081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 73200 146.40000 -3763.52581 2057.57855 -5821.10436 301.56418 DYNA PROP> 21.64011 -3741.37576 2118.45149 22.15005 4018.93621 DYNA INTERN> 683.73324 919.05221 0.00000 392.50225 336.53136 DYNA EXTERN> -1903.56190 -3734.12926 0.00000 -2515.23226 0.00000 DYNA PRESS> 0.00000 -2679.29081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73200 UPDECI: Nonbond update at step 73220 UPDECI: Nonbond update at step 73240 UPDECI: Nonbond update at step 73260 UPDECI: Nonbond update at step 73280 DYNA> 73300 146.60000 -3765.14655 2077.93633 -5843.08288 304.54787 DYNA PROP> 21.33629 -3743.78909 2136.35600 21.35747 2722.83158 DYNA INTERN> 674.50185 933.92752 0.00000 378.67515 317.95241 DYNA EXTERN> -1923.18032 -3719.31613 0.00000 -2505.64336 0.00000 DYNA PRESS> 0.00000 -1815.22105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73300 UPDECI: Nonbond update at step 73320 UPDECI: Nonbond update at step 73340 UPDECI: Nonbond update at step 73360 UPDECI: Nonbond update at step 73380 DYNA> 73400 146.80000 -3764.60795 2062.98521 -5827.59316 302.35660 DYNA PROP> 21.52150 -3744.36372 2122.05738 20.24422 3543.41487 DYNA INTERN> 689.97905 921.12958 0.00000 361.69120 312.48763 DYNA EXTERN> -1888.02022 -3708.97113 0.00000 -2515.88926 0.00000 DYNA PRESS> 0.00000 -2362.27658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 73400 146.80000 -3764.60795 2062.98521 -5827.59316 302.35660 DYNA PROP> 21.52150 -3748.38247 2122.05738 16.22548 3543.41487 DYNA INTERN> 689.97905 921.12958 0.00000 361.69120 312.48763 DYNA EXTERN> -1888.02022 -3708.97113 0.00000 -2515.88926 0.00000 DYNA PRESS> 0.00000 -2362.27658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73400 UPDECI: Nonbond update at step 73420 UPDECI: Nonbond update at step 73440 UPDECI: Nonbond update at step 73460 UPDECI: Nonbond update at step 73480 DYNA> 73500 147.00000 -3763.77654 2024.17387 -5787.95040 296.66831 DYNA PROP> 21.71095 -3745.50994 2084.51928 18.26659 1419.39414 DYNA INTERN> 699.30607 955.00541 0.00000 370.83686 291.81120 DYNA EXTERN> -1866.67937 -3724.82301 0.00000 -2513.40757 0.00000 DYNA PRESS> 0.00000 -946.26276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73500 UPDECI: Nonbond update at step 73520 UPDECI: Nonbond update at step 73540 UPDECI: Nonbond update at step 73560 UPDECI: Nonbond update at step 73580 DYNA> 73600 147.20000 -3765.56886 2048.56826 -5814.13712 300.24361 DYNA PROP> 21.62267 -3746.48482 2108.49792 19.08404 1152.97842 DYNA INTERN> 651.44092 970.20644 0.00000 395.03063 299.31883 DYNA EXTERN> -1876.77951 -3712.25892 0.00000 -2541.09550 0.00000 DYNA PRESS> 0.00000 -768.65228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 73600 147.20000 -3765.56886 2048.56826 -5814.13712 300.24361 DYNA PROP> 21.62267 -3748.30321 2108.49792 17.26565 1152.97842 DYNA INTERN> 651.44092 970.20644 0.00000 395.03063 299.31883 DYNA EXTERN> -1876.77951 -3712.25892 0.00000 -2541.09550 0.00000 DYNA PRESS> 0.00000 -768.65228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73600 UPDECI: Nonbond update at step 73620 UPDECI: Nonbond update at step 73640 UPDECI: Nonbond update at step 73660 UPDECI: Nonbond update at step 73680 DYNA> 73700 147.40000 -3765.68084 2007.03019 -5772.71103 294.15568 DYNA PROP> 21.51782 -3746.43166 2066.92062 19.24918 2874.41416 DYNA INTERN> 692.21302 938.81610 0.00000 394.95478 296.63959 DYNA EXTERN> -1849.40361 -3699.83425 0.00000 -2546.09665 0.00000 DYNA PRESS> 0.00000 -1916.27611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73700 UPDECI: Nonbond update at step 73720 UPDECI: Nonbond update at step 73740 UPDECI: Nonbond update at step 73760 UPDECI: Nonbond update at step 73780 DYNA> 73800 147.60000 -3767.22683 2034.81108 -5802.03791 298.22732 DYNA PROP> 21.42554 -3746.91148 2094.42716 20.31536 2275.23232 DYNA INTERN> 664.72364 992.02704 0.00000 379.01416 295.70199 DYNA EXTERN> -1887.78232 -3677.93335 0.00000 -2567.78907 0.00000 DYNA PRESS> 0.00000 -1516.82154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 73800 147.60000 -3767.22683 2034.81108 -5802.03791 298.22732 DYNA PROP> 21.42554 -3746.67693 2094.42716 20.54991 2275.23232 DYNA INTERN> 664.72364 992.02704 0.00000 379.01416 295.70199 DYNA EXTERN> -1887.78232 -3677.93335 0.00000 -2567.78907 0.00000 DYNA PRESS> 0.00000 -1516.82154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73800 UPDECI: Nonbond update at step 73820 UPDECI: Nonbond update at step 73840 UPDECI: Nonbond update at step 73860 UPDECI: Nonbond update at step 73880 DYNA> 73900 147.80000 -3765.92340 2009.99272 -5775.91612 294.58988 DYNA PROP> 21.81073 -3746.67510 2070.32900 19.24830 1685.34646 DYNA INTERN> 701.19823 939.86652 0.00000 357.76020 314.25799 DYNA EXTERN> -1834.20752 -3710.86385 0.00000 -2543.92769 0.00000 DYNA PRESS> 0.00000 -1123.56431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 73900 UPDECI: Nonbond update at step 73920 UPDECI: Nonbond update at step 73940 UPDECI: Nonbond update at step 73960 UPDECI: Nonbond update at step 73980 DYNA> 74000 148.00000 -3766.26680 2025.83228 -5792.09908 296.91137 DYNA PROP> 21.55482 -3745.83534 2084.65632 20.43146 2461.72308 DYNA INTERN> 682.47685 946.24024 0.00000 383.98953 309.07373 DYNA EXTERN> -1880.34567 -3688.93827 0.00000 -2544.59548 0.00000 DYNA PRESS> 0.00000 -1641.14872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 148.00000 -3765.49514 2040.45212 -5805.94725 299.05409 AVER PROP> 21.51417 -3745.62584 2100.04959 19.86930 2117.09947 AVER INTERN> 680.89814 951.11863 0.00000 377.74348 305.42291 AVER EXTERN> -1871.67461 -3718.29978 0.00000 -2531.15601 0.00000 AVER PRESS> 0.00000 -1411.39965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 148.00000 1.49920 26.29524 26.74517 3.85390 FLUC PROP> 0.22661 0.95435 25.56766 1.25337 766.48235 FLUC INTERN> 18.36262 21.18140 0.00000 14.14698 11.71024 FLUC EXTERN> 25.37207 19.43097 0.00000 17.74439 0.00000 FLUC PRESS> 0.00000 510.98823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.71468301E-03 -1.71468301E-03 E AT STEP 0 : -3744.7676 -3744.7676 CORR. COEFFICIENT : -0.51866153 -0.51866153 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 74000 148.00000 -3766.26680 2025.83228 -5792.09908 296.91137 DYNA PROP> 21.55482 -3739.17433 2084.65632 27.09247 2461.72308 DYNA INTERN> 682.47685 946.24024 0.00000 383.98953 309.07373 DYNA EXTERN> -1880.34567 -3688.93827 0.00000 -2544.59548 0.00000 DYNA PRESS> 0.00000 -1641.14872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74000 UPDECI: Nonbond update at step 74020 UPDECI: Nonbond update at step 74040 UPDECI: Nonbond update at step 74060 UPDECI: Nonbond update at step 74080 DYNA> 74100 148.20000 -3765.57531 2003.94955 -5769.52486 293.70418 DYNA PROP> 21.53826 -3746.21596 2063.02913 19.35935 3262.67122 DYNA INTERN> 691.16034 953.49252 0.00000 392.80825 306.25575 DYNA EXTERN> -1858.09256 -3715.32607 0.00000 -2539.82308 0.00000 DYNA PRESS> 0.00000 -2175.11414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74100 UPDECI: Nonbond update at step 74120 UPDECI: Nonbond update at step 74140 UPDECI: Nonbond update at step 74160 UPDECI: Nonbond update at step 74180 DYNA> 74200 148.40000 -3764.93698 2057.49192 -5822.42890 301.55149 DYNA PROP> 21.17476 -3745.17659 2115.57132 19.76039 1831.72142 DYNA INTERN> 676.81735 938.51035 0.00000 390.51047 283.99810 DYNA EXTERN> -1852.78751 -3723.38183 0.00000 -2536.09582 0.00000 DYNA PRESS> 0.00000 -1221.14761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 74200 148.40000 -3764.93698 2057.49192 -5822.42890 301.55149 DYNA PROP> 21.17476 -3745.53486 2115.57132 19.40212 1831.72142 DYNA INTERN> 676.81735 938.51035 0.00000 390.51047 283.99810 DYNA EXTERN> -1852.78751 -3723.38183 0.00000 -2536.09582 0.00000 DYNA PRESS> 0.00000 -1221.14761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74200 UPDECI: Nonbond update at step 74220 UPDECI: Nonbond update at step 74240 UPDECI: Nonbond update at step 74260 UPDECI: Nonbond update at step 74280 DYNA> 74300 148.60000 -3763.72751 2020.03986 -5783.76737 296.06241 DYNA PROP> 21.28015 -3745.26897 2078.82796 18.45854 1332.60822 DYNA INTERN> 657.72699 940.32556 0.00000 410.43509 311.94217 DYNA EXTERN> -1845.05215 -3720.06541 0.00000 -2539.07962 0.00000 DYNA PRESS> 0.00000 -888.40548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74300 UPDECI: Nonbond update at step 74320 UPDECI: Nonbond update at step 74340 UPDECI: Nonbond update at step 74360 UPDECI: Nonbond update at step 74380 DYNA> 74400 148.80000 -3762.87995 2042.73415 -5805.61410 299.38855 DYNA PROP> 21.29796 -3744.07892 2101.26980 18.80103 1335.47738 DYNA INTERN> 667.21525 962.22482 0.00000 364.76099 313.26901 DYNA EXTERN> -1897.85324 -3686.16738 0.00000 -2529.06355 0.00000 DYNA PRESS> 0.00000 -890.31825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 74400 148.80000 -3762.87995 2042.73415 -5805.61410 299.38855 DYNA PROP> 21.29796 -3744.33329 2101.26980 18.54665 1335.47738 DYNA INTERN> 667.21525 962.22482 0.00000 364.76099 313.26901 DYNA EXTERN> -1897.85324 -3686.16738 0.00000 -2529.06355 0.00000 DYNA PRESS> 0.00000 -890.31825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74400 UPDECI: Nonbond update at step 74420 UPDECI: Nonbond update at step 74440 UPDECI: Nonbond update at step 74460 UPDECI: Nonbond update at step 74480 DYNA> 74500 149.00000 -3762.47365 2051.93644 -5814.41008 300.73726 DYNA PROP> 21.32653 -3743.59061 2110.71866 18.88304 2892.45519 DYNA INTERN> 670.44963 966.20309 0.00000 367.25788 280.66629 DYNA EXTERN> -1886.36913 -3690.67122 0.00000 -2521.94662 0.00000 DYNA PRESS> 0.00000 -1928.30346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74500 UPDECI: Nonbond update at step 74520 UPDECI: Nonbond update at step 74540 UPDECI: Nonbond update at step 74560 UPDECI: Nonbond update at step 74580 DYNA> 74600 149.20000 -3761.73360 2015.06207 -5776.79567 295.33286 DYNA PROP> 21.75686 -3744.67115 2075.74822 17.06245 1783.68694 DYNA INTERN> 683.21962 967.92775 0.00000 372.00880 297.06670 DYNA EXTERN> -1887.55166 -3691.02548 0.00000 -2518.44141 0.00000 DYNA PRESS> 0.00000 -1189.12463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 74600 149.20000 -3761.73360 2015.06207 -5776.79567 295.33286 DYNA PROP> 21.75686 -3748.64058 2075.74822 13.09302 1783.68694 DYNA INTERN> 683.21962 967.92775 0.00000 372.00880 297.06670 DYNA EXTERN> -1887.55166 -3691.02548 0.00000 -2518.44141 0.00000 DYNA PRESS> 0.00000 -1189.12463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74600 UPDECI: Nonbond update at step 74620 UPDECI: Nonbond update at step 74640 UPDECI: Nonbond update at step 74660 UPDECI: Nonbond update at step 74680 DYNA> 74700 149.40000 -3764.20459 2011.58400 -5775.78860 294.82310 DYNA PROP> 21.52789 -3745.16789 2070.96629 19.03670 2636.02348 DYNA INTERN> 686.91484 950.18024 0.00000 390.41940 301.88536 DYNA EXTERN> -1874.15089 -3713.95267 0.00000 -2517.08488 0.00000 DYNA PRESS> 0.00000 -1757.34898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74700 UPDECI: Nonbond update at step 74720 UPDECI: Nonbond update at step 74740 UPDECI: Nonbond update at step 74760 UPDECI: Nonbond update at step 74780 DYNA> 74800 149.60000 -3766.37674 2102.14768 -5868.52443 308.09635 DYNA PROP> 21.05874 -3745.28779 2159.99221 21.08895 1898.82195 DYNA INTERN> 656.79841 930.77533 0.00000 389.04468 290.86060 DYNA EXTERN> -1882.54394 -3712.73070 0.00000 -2540.72880 0.00000 DYNA PRESS> 0.00000 -1265.88130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 74800 149.60000 -3766.37674 2102.14768 -5868.52443 308.09635 DYNA PROP> 21.05874 -3748.23149 2159.99221 18.14525 1898.82195 DYNA INTERN> 656.79841 930.77533 0.00000 389.04468 290.86060 DYNA EXTERN> -1882.54394 -3712.73070 0.00000 -2540.72880 0.00000 DYNA PRESS> 0.00000 -1265.88130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74800 UPDECI: Nonbond update at step 74820 UPDECI: Nonbond update at step 74840 UPDECI: Nonbond update at step 74860 UPDECI: Nonbond update at step 74880 DYNA> 74900 149.80000 -3767.08801 2038.80749 -5805.89550 298.81305 DYNA PROP> 21.19265 -3745.37225 2096.41409 21.71576 3516.42198 DYNA INTERN> 674.74022 960.94774 0.00000 375.06469 313.25895 DYNA EXTERN> -1892.98964 -3696.55801 0.00000 -2540.35946 0.00000 DYNA PRESS> 0.00000 -2344.28132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 74900 UPDECI: Nonbond update at step 74920 UPDECI: Nonbond update at step 74940 UPDECI: Nonbond update at step 74960 UPDECI: Nonbond update at step 74980 DYNA> 75000 150.00000 -3762.62645 2013.23567 -5775.86212 295.06517 DYNA PROP> 21.65152 -3744.83198 2074.45035 17.79447 2120.87333 DYNA INTERN> 663.80319 957.47208 0.00000 388.57753 310.70853 DYNA EXTERN> -1873.67173 -3706.04836 0.00000 -2516.70336 0.00000 DYNA PRESS> 0.00000 -1413.91556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 150.00000 -3764.54722 2033.11435 -5797.66156 297.97865 AVER PROP> 21.32392 -3744.98737 2091.81228 19.55984 2095.32558 AVER INTERN> 671.35472 954.45603 0.00000 380.99812 300.75981 AVER EXTERN> -1863.18067 -3711.51809 0.00000 -2530.53149 0.00000 AVER PRESS> 0.00000 -1396.88372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 150.00000 1.47544 25.50529 26.23204 3.73812 FLUC PROP> 0.25743 0.74170 24.65620 1.34281 783.58154 FLUC INTERN> 18.75082 18.80068 0.00000 12.58276 11.14489 FLUC EXTERN> 17.93337 15.97584 0.00000 9.86101 0.00000 FLUC PRESS> 0.00000 522.38769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.88782035E-04 4.88782035E-04 E AT STEP 0 : -3745.2320 -3745.2320 CORR. COEFFICIENT : 0.19023759 0.19023759 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 75000 150.00000 -3762.62645 2013.23567 -5775.86212 295.06517 DYNA PROP> 21.65152 -3747.11076 2074.45035 15.51569 2120.87333 DYNA INTERN> 663.80319 957.47208 0.00000 388.57753 310.70853 DYNA EXTERN> -1873.67173 -3706.04836 0.00000 -2516.70336 0.00000 DYNA PRESS> 0.00000 -1413.91556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75000 UPDECI: Nonbond update at step 75020 UPDECI: Nonbond update at step 75040 UPDECI: Nonbond update at step 75060 UPDECI: Nonbond update at step 75080 DYNA> 75100 150.20000 -3764.20179 2064.14405 -5828.34584 302.52644 DYNA PROP> 21.19198 -3744.27983 2123.28661 19.92196 1225.38024 DYNA INTERN> 657.28568 965.93161 0.00000 389.22290 291.65824 DYNA EXTERN> -1915.90523 -3686.85401 0.00000 -2529.68504 0.00000 DYNA PRESS> 0.00000 -816.92016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75100 UPDECI: Nonbond update at step 75120 UPDECI: Nonbond update at step 75140 UPDECI: Nonbond update at step 75160 UPDECI: Nonbond update at step 75180 DYNA> 75200 150.40000 -3761.25003 1994.94986 -5756.19990 292.38516 DYNA PROP> 21.85793 -3744.13009 2055.94356 17.11994 2616.02791 DYNA INTERN> 720.98005 951.01720 0.00000 358.88389 294.86014 DYNA EXTERN> -1852.09956 -3713.12689 0.00000 -2516.71473 0.00000 DYNA PRESS> 0.00000 -1744.01861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 75200 150.40000 -3761.25003 1994.94986 -5756.19990 292.38516 DYNA PROP> 21.85793 -3744.59246 2055.94356 16.65757 2616.02791 DYNA INTERN> 720.98005 951.01720 0.00000 358.88389 294.86014 DYNA EXTERN> -1852.09956 -3713.12689 0.00000 -2516.71473 0.00000 DYNA PRESS> 0.00000 -1744.01861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75200 UPDECI: Nonbond update at step 75220 UPDECI: Nonbond update at step 75240 UPDECI: Nonbond update at step 75260 UPDECI: Nonbond update at step 75280 DYNA> 75300 150.60000 -3764.56891 2046.70498 -5811.27389 299.97053 DYNA PROP> 21.05074 -3743.51923 2104.70839 21.04968 1971.78416 DYNA INTERN> 651.61621 967.50568 0.00000 355.81446 293.25075 DYNA EXTERN> -1866.80886 -3692.01522 0.00000 -2520.63692 0.00000 DYNA PRESS> 0.00000 -1314.52277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75300 UPDECI: Nonbond update at step 75320 UPDECI: Nonbond update at step 75340 UPDECI: Nonbond update at step 75360 UPDECI: Nonbond update at step 75380 DYNA> 75400 150.80000 -3762.89281 2047.80837 -5810.70118 300.13224 DYNA PROP> 21.47886 -3743.58137 2106.93041 19.31144 1694.60736 DYNA INTERN> 683.06062 945.30615 0.00000 382.34528 309.39133 DYNA EXTERN> -1894.58723 -3718.23226 0.00000 -2517.98507 0.00000 DYNA PRESS> 0.00000 -1129.73824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 75400 150.80000 -3762.89281 2047.80837 -5810.70118 300.13224 DYNA PROP> 21.47886 -3740.13463 2106.93041 22.75818 1694.60736 DYNA INTERN> 683.06062 945.30615 0.00000 382.34528 309.39133 DYNA EXTERN> -1894.58723 -3718.23226 0.00000 -2517.98507 0.00000 DYNA PRESS> 0.00000 -1129.73824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75400 UPDECI: Nonbond update at step 75420 UPDECI: Nonbond update at step 75440 UPDECI: Nonbond update at step 75460 UPDECI: Nonbond update at step 75480 DYNA> 75500 151.00000 -3766.06685 2057.87916 -5823.94601 301.60824 DYNA PROP> 20.96296 -3743.90936 2114.19445 22.15750 3307.63211 DYNA INTERN> 645.42783 954.06226 0.00000 383.39015 294.08007 DYNA EXTERN> -1850.18779 -3724.46440 0.00000 -2526.25413 0.00000 DYNA PRESS> 0.00000 -2205.08807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75500 UPDECI: Nonbond update at step 75520 UPDECI: Nonbond update at step 75540 UPDECI: Nonbond update at step 75560 UPDECI: Nonbond update at step 75580 DYNA> 75600 151.20000 -3765.58868 2099.12291 -5864.71159 307.65304 DYNA PROP> 20.80841 -3743.25473 2155.33363 22.33395 1471.65271 DYNA INTERN> 645.64009 922.82433 0.00000 382.79916 268.45351 DYNA EXTERN> -1832.45191 -3721.55749 0.00000 -2530.41929 0.00000 DYNA PRESS> 0.00000 -981.10180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 75600 151.20000 -3765.58868 2099.12291 -5864.71159 307.65304 DYNA PROP> 20.80841 -3744.97408 2155.33363 20.61460 1471.65271 DYNA INTERN> 645.64009 922.82433 0.00000 382.79916 268.45351 DYNA EXTERN> -1832.45191 -3721.55749 0.00000 -2530.41929 0.00000 DYNA PRESS> 0.00000 -981.10180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75600 UPDECI: Nonbond update at step 75620 UPDECI: Nonbond update at step 75640 UPDECI: Nonbond update at step 75660 UPDECI: Nonbond update at step 75680 DYNA> 75700 151.40000 -3761.49783 2000.10467 -5761.60251 293.14066 DYNA PROP> 21.76174 -3743.40064 2060.55997 18.09719 981.59109 DYNA INTERN> 694.23674 944.39107 0.00000 391.44041 302.14190 DYNA EXTERN> -1869.30578 -3701.80808 0.00000 -2522.69878 0.00000 DYNA PRESS> 0.00000 -654.39406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75700 UPDECI: Nonbond update at step 75720 UPDECI: Nonbond update at step 75740 UPDECI: Nonbond update at step 75760 UPDECI: Nonbond update at step 75780 DYNA> 75800 151.60000 -3761.12558 2016.86578 -5777.99136 295.59721 DYNA PROP> 21.62102 -3743.00474 2076.76451 18.12084 1416.67149 DYNA INTERN> 679.13585 967.76516 0.00000 397.48212 295.07959 DYNA EXTERN> -1882.34950 -3703.08129 0.00000 -2532.02330 0.00000 DYNA PRESS> 0.00000 -944.44766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 75800 151.60000 -3761.12558 2016.86578 -5777.99136 295.59721 DYNA PROP> 21.62102 -3739.62852 2076.76451 21.49706 1416.67149 DYNA INTERN> 679.13585 967.76516 0.00000 397.48212 295.07959 DYNA EXTERN> -1882.34950 -3703.08129 0.00000 -2532.02330 0.00000 DYNA PRESS> 0.00000 -944.44766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75800 UPDECI: Nonbond update at step 75820 UPDECI: Nonbond update at step 75840 UPDECI: Nonbond update at step 75860 UPDECI: Nonbond update at step 75880 DYNA> 75900 151.80000 -3762.11751 2016.51028 -5778.62779 295.54511 DYNA PROP> 21.19415 -3742.88294 2075.22199 19.23457 2669.78756 DYNA INTERN> 671.04022 966.07760 0.00000 360.12911 300.91893 DYNA EXTERN> -1887.61389 -3663.60801 0.00000 -2525.57175 0.00000 DYNA PRESS> 0.00000 -1779.85837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 75900 UPDECI: Nonbond update at step 75920 UPDECI: Nonbond update at step 75940 UPDECI: Nonbond update at step 75960 UPDECI: Nonbond update at step 75980 DYNA> 76000 152.00000 -3761.54010 2001.44219 -5762.98229 293.33669 DYNA PROP> 21.47075 -3742.43712 2060.96435 19.10297 2253.75609 DYNA INTERN> 695.58937 939.36081 0.00000 385.64107 292.98425 DYNA EXTERN> -1857.45839 -3700.44572 0.00000 -2518.65367 0.00000 DYNA PRESS> 0.00000 -1502.50406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 152.00000 -3763.14927 2038.55865 -5801.70792 298.77658 AVER PROP> 21.36638 -3743.50710 2097.48677 19.64217 2074.59118 AVER INTERN> 671.83495 952.42882 0.00000 374.55973 299.80194 AVER EXTERN> -1867.55358 -3709.44078 0.00000 -2523.33900 0.00000 AVER PRESS> 0.00000 -1383.06079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 152.00000 1.36393 22.87759 23.75267 3.35300 FLUC PROP> 0.23664 0.61559 22.12985 1.30864 732.28877 FLUC INTERN> 16.82478 22.26346 0.00000 10.84025 11.87445 FLUC EXTERN> 21.47026 21.93022 0.00000 5.64618 0.00000 FLUC PRESS> 0.00000 488.19251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77211594E-03 1.77211594E-03 E AT STEP 0 : -3744.3940 -3744.3940 CORR. COEFFICIENT : 0.83101361 0.83101361 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 76000 152.00000 -3761.54010 2001.44219 -5762.98229 293.33669 DYNA PROP> 21.47075 -3748.80389 2060.96435 12.73621 2253.75609 DYNA INTERN> 695.58937 939.36081 0.00000 385.64107 292.98425 DYNA EXTERN> -1857.45839 -3700.44572 0.00000 -2518.65367 0.00000 DYNA PRESS> 0.00000 -1502.50406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76000 UPDECI: Nonbond update at step 76020 UPDECI: Nonbond update at step 76040 UPDECI: Nonbond update at step 76060 UPDECI: Nonbond update at step 76080 DYNA> 76100 152.20000 -3762.36207 2041.07455 -5803.43662 299.14531 DYNA PROP> 21.08893 -3741.82046 2099.14309 20.54161 2269.43630 DYNA INTERN> 643.64826 936.43831 0.00000 372.11022 322.45217 DYNA EXTERN> -1848.66150 -3704.43847 0.00000 -2524.98560 0.00000 DYNA PRESS> 0.00000 -1512.95754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76100 UPDECI: Nonbond update at step 76120 UPDECI: Nonbond update at step 76140 UPDECI: Nonbond update at step 76160 UPDECI: Nonbond update at step 76180 DYNA> 76200 152.40000 -3763.34805 2016.31326 -5779.66131 295.51623 DYNA PROP> 21.19851 -3743.37054 2074.96092 19.97750 2803.05809 DYNA INTERN> 667.23371 931.80377 0.00000 395.29092 324.13097 DYNA EXTERN> -1863.17452 -3696.83856 0.00000 -2538.10759 0.00000 DYNA PRESS> 0.00000 -1868.70539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 76200 152.40000 -3763.34805 2016.31326 -5779.66131 295.51623 DYNA PROP> 21.19851 -3739.57841 2074.96092 23.76964 2803.05809 DYNA INTERN> 667.23371 931.80377 0.00000 395.29092 324.13097 DYNA EXTERN> -1863.17452 -3696.83856 0.00000 -2538.10759 0.00000 DYNA PRESS> 0.00000 -1868.70539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76200 UPDECI: Nonbond update at step 76220 UPDECI: Nonbond update at step 76240 UPDECI: Nonbond update at step 76260 UPDECI: Nonbond update at step 76280 DYNA> 76300 152.60000 -3763.96268 2027.67105 -5791.63373 297.18086 DYNA PROP> 21.34580 -3744.04720 2086.35733 19.91548 3323.17443 DYNA INTERN> 670.98808 941.17451 0.00000 385.62893 310.76566 DYNA EXTERN> -1855.41351 -3696.01391 0.00000 -2548.76349 0.00000 DYNA PRESS> 0.00000 -2215.44962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76300 UPDECI: Nonbond update at step 76320 UPDECI: Nonbond update at step 76340 UPDECI: Nonbond update at step 76360 UPDECI: Nonbond update at step 76380 DYNA> 76400 152.80000 -3762.86927 2052.40200 -5815.27127 300.80550 DYNA PROP> 21.29930 -3742.75841 2110.22081 20.11087 1973.27807 DYNA INTERN> 668.59610 931.39496 0.00000 393.68241 287.46054 DYNA EXTERN> -1909.62206 -3657.45911 0.00000 -2529.32411 0.00000 DYNA PRESS> 0.00000 -1315.51872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 76400 152.80000 -3762.86927 2052.40200 -5815.27127 300.80550 DYNA PROP> 21.29930 -3740.87019 2110.22081 21.99909 1973.27807 DYNA INTERN> 668.59610 931.39496 0.00000 393.68241 287.46054 DYNA EXTERN> -1909.62206 -3657.45911 0.00000 -2529.32411 0.00000 DYNA PRESS> 0.00000 -1315.51872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76400 UPDECI: Nonbond update at step 76420 UPDECI: Nonbond update at step 76440 UPDECI: Nonbond update at step 76460 UPDECI: Nonbond update at step 76480 DYNA> 76500 153.00000 -3761.15399 2061.57673 -5822.73072 302.15017 DYNA PROP> 21.32604 -3742.58316 2120.20785 18.57083 1131.33955 DYNA INTERN> 662.73954 943.91376 0.00000 381.69413 289.96797 DYNA EXTERN> -1869.35059 -3716.58707 0.00000 -2515.10847 0.00000 DYNA PRESS> 0.00000 -754.22637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76500 UPDECI: Nonbond update at step 76520 UPDECI: Nonbond update at step 76540 UPDECI: Nonbond update at step 76560 UPDECI: Nonbond update at step 76580 DYNA> 76600 153.20000 -3762.34905 2073.92249 -5836.27154 303.95960 DYNA PROP> 20.78072 -3742.79004 2131.72189 19.55901 3211.26566 DYNA INTERN> 619.72693 959.17546 0.00000 372.39159 326.89226 DYNA EXTERN> -1906.78699 -3672.86125 0.00000 -2534.80954 0.00000 DYNA PRESS> 0.00000 -2140.84377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 76600 153.20000 -3762.34905 2073.92249 -5836.27154 303.95960 DYNA PROP> 20.78072 -3747.13708 2131.72189 15.21197 3211.26566 DYNA INTERN> 619.72693 959.17546 0.00000 372.39159 326.89226 DYNA EXTERN> -1906.78699 -3672.86125 0.00000 -2534.80954 0.00000 DYNA PRESS> 0.00000 -2140.84377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76600 UPDECI: Nonbond update at step 76620 UPDECI: Nonbond update at step 76640 UPDECI: Nonbond update at step 76660 UPDECI: Nonbond update at step 76680 DYNA> 76700 153.40000 -3762.47293 2021.38545 -5783.85838 296.25963 DYNA PROP> 21.09917 -3743.41203 2079.59805 19.06090 2225.32718 DYNA INTERN> 660.24730 927.10262 0.00000 420.56284 294.39874 DYNA EXTERN> -1847.17758 -3703.47769 0.00000 -2535.51461 0.00000 DYNA PRESS> 0.00000 -1483.55145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76700 UPDECI: Nonbond update at step 76720 UPDECI: Nonbond update at step 76740 UPDECI: Nonbond update at step 76760 UPDECI: Nonbond update at step 76780 DYNA> 76800 153.60000 -3762.17124 2005.21302 -5767.38426 293.88935 DYNA PROP> 21.10227 -3743.78394 2064.35509 18.38730 1751.59021 DYNA INTERN> 659.44617 964.75615 0.00000 383.26200 306.59415 DYNA EXTERN> -1846.86534 -3700.12227 0.00000 -2534.45511 0.00000 DYNA PRESS> 0.00000 -1167.72681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 76800 153.60000 -3762.17124 2005.21302 -5767.38426 293.88935 DYNA PROP> 21.10227 -3741.09709 2064.35509 21.07415 1751.59021 DYNA INTERN> 659.44617 964.75615 0.00000 383.26200 306.59415 DYNA EXTERN> -1846.86534 -3700.12227 0.00000 -2534.45511 0.00000 DYNA PRESS> 0.00000 -1167.72681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76800 UPDECI: Nonbond update at step 76820 UPDECI: Nonbond update at step 76840 UPDECI: Nonbond update at step 76860 UPDECI: Nonbond update at step 76880 DYNA> 76900 153.80000 -3763.30890 2028.44631 -5791.75521 297.29449 DYNA PROP> 21.31592 -3744.89766 2087.48216 18.41124 2047.39294 DYNA INTERN> 676.56539 937.63465 0.00000 368.76237 298.96306 DYNA EXTERN> -1838.53869 -3690.74208 0.00000 -2544.39990 0.00000 DYNA PRESS> 0.00000 -1364.92862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 76900 UPDECI: Nonbond update at step 76920 UPDECI: Nonbond update at step 76940 UPDECI: Nonbond update at step 76960 UPDECI: Nonbond update at step 76980 DYNA> 77000 154.00000 -3765.25728 2024.56292 -5789.82021 296.72533 DYNA PROP> 21.00361 -3745.12134 2082.10658 20.13594 2995.57117 DYNA INTERN> 668.57841 937.36383 0.00000 383.24117 309.09676 DYNA EXTERN> -1864.06849 -3654.42836 0.00000 -2569.60352 0.00000 DYNA PRESS> 0.00000 -1997.04745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 154.00000 -3762.76601 2035.97587 -5798.74188 298.39804 AVER PROP> 21.18571 -3743.30518 2094.34584 19.46083 2086.07041 AVER INTERN> 662.05823 941.48504 0.00000 380.90354 303.05527 AVER EXTERN> -1865.41841 -3686.33609 0.00000 -2534.48947 0.00000 AVER PRESS> 0.00000 -1390.71361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 154.00000 1.36083 24.71382 25.25775 3.62212 FLUC PROP> 0.22129 0.96174 24.12916 1.07142 752.04265 FLUC INTERN> 17.11263 20.29392 0.00000 15.45727 11.73628 FLUC EXTERN> 18.78709 18.58437 0.00000 10.98388 0.00000 FLUC PRESS> 0.00000 501.36177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.92884525E-03 -1.92884525E-03 E AT STEP 0 : -3742.3398 -3742.3398 CORR. COEFFICIENT : -0.57896202 -0.57896202 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 77000 154.00000 -3765.25728 2024.56292 -5789.82021 296.72533 DYNA PROP> 21.00361 -3746.34873 2082.10658 18.90855 2995.57117 DYNA INTERN> 668.57841 937.36383 0.00000 383.24117 309.09676 DYNA EXTERN> -1864.06849 -3654.42836 0.00000 -2569.60352 0.00000 DYNA PRESS> 0.00000 -1997.04745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77000 UPDECI: Nonbond update at step 77020 UPDECI: Nonbond update at step 77040 UPDECI: Nonbond update at step 77060 UPDECI: Nonbond update at step 77080 DYNA> 77100 154.20000 -3763.60583 2007.60272 -5771.20856 294.23959 DYNA PROP> 21.35647 -3744.83947 2066.06903 18.76636 1977.20905 DYNA INTERN> 667.71327 918.52511 0.00000 410.41362 285.95960 DYNA EXTERN> -1841.77610 -3647.20829 0.00000 -2564.83576 0.00000 DYNA PRESS> 0.00000 -1318.13937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77100 UPDECI: Nonbond update at step 77120 UPDECI: Nonbond update at step 77140 UPDECI: Nonbond update at step 77160 UPDECI: Nonbond update at step 77180 DYNA> 77200 154.40000 -3764.27110 2031.84383 -5796.11493 297.79243 DYNA PROP> 21.37820 -3744.46873 2089.65391 19.80237 2527.67817 DYNA INTERN> 681.64379 932.81080 0.00000 393.05004 288.37615 DYNA EXTERN> -1888.65622 -3640.22937 0.00000 -2563.11011 0.00000 DYNA PRESS> 0.00000 -1685.11878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 77200 154.40000 -3764.27110 2031.84383 -5796.11493 297.79243 DYNA PROP> 21.37820 -3739.25378 2089.65391 25.01732 2527.67817 DYNA INTERN> 681.64379 932.81080 0.00000 393.05004 288.37615 DYNA EXTERN> -1888.65622 -3640.22937 0.00000 -2563.11011 0.00000 DYNA PRESS> 0.00000 -1685.11878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77200 UPDECI: Nonbond update at step 77220 UPDECI: Nonbond update at step 77240 UPDECI: Nonbond update at step 77260 UPDECI: Nonbond update at step 77280 DYNA> 77300 154.60000 -3763.26732 2014.66358 -5777.93090 295.27445 DYNA PROP> 21.25954 -3744.53446 2073.52303 18.73287 2058.79068 DYNA INTERN> 664.65668 950.24238 0.00000 380.05580 316.39584 DYNA EXTERN> -1849.17266 -3689.40795 0.00000 -2550.70100 0.00000 DYNA PRESS> 0.00000 -1372.52712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77300 UPDECI: Nonbond update at step 77320 UPDECI: Nonbond update at step 77340 UPDECI: Nonbond update at step 77360 UPDECI: Nonbond update at step 77380 DYNA> 77400 154.80000 -3764.30226 2051.15267 -5815.45493 300.62239 DYNA PROP> 21.04048 -3743.73743 2108.55486 20.56484 1678.49882 DYNA INTERN> 633.29136 951.50714 0.00000 369.96942 300.19656 DYNA EXTERN> -1830.92420 -3699.77449 0.00000 -2539.72074 0.00000 DYNA PRESS> 0.00000 -1118.99921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 77400 154.80000 -3764.30226 2051.15267 -5815.45493 300.62239 DYNA PROP> 21.04048 -3747.14853 2108.55486 17.15374 1678.49882 DYNA INTERN> 633.29136 951.50714 0.00000 369.96942 300.19656 DYNA EXTERN> -1830.92420 -3699.77449 0.00000 -2539.72074 0.00000 DYNA PRESS> 0.00000 -1118.99921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77400 UPDECI: Nonbond update at step 77420 UPDECI: Nonbond update at step 77440 UPDECI: Nonbond update at step 77460 UPDECI: Nonbond update at step 77480 DYNA> 77500 155.00000 -3760.82326 2016.38257 -5777.20583 295.52639 DYNA PROP> 21.31773 -3743.47916 2076.15367 17.34410 1859.33287 DYNA INTERN> 634.44224 973.72261 0.00000 378.33347 312.03036 DYNA EXTERN> -1873.20978 -3667.77602 0.00000 -2534.74871 0.00000 DYNA PRESS> 0.00000 -1239.55524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77500 UPDECI: Nonbond update at step 77520 UPDECI: Nonbond update at step 77540 UPDECI: Nonbond update at step 77560 UPDECI: Nonbond update at step 77580 DYNA> 77600 155.20000 -3760.67221 2000.51308 -5761.18529 293.20052 DYNA PROP> 21.56901 -3744.08862 2060.71422 16.58360 2847.11884 DYNA INTERN> 684.78832 930.19998 0.00000 391.27415 324.65325 DYNA EXTERN> -1872.30617 -3679.70167 0.00000 -2540.09314 0.00000 DYNA PRESS> 0.00000 -1898.07923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 77600 155.20000 -3760.67221 2000.51308 -5761.18529 293.20052 DYNA PROP> 21.56901 -3739.99580 2060.71422 20.67641 2847.11884 DYNA INTERN> 684.78832 930.19998 0.00000 391.27415 324.65325 DYNA EXTERN> -1872.30617 -3679.70167 0.00000 -2540.09314 0.00000 DYNA PRESS> 0.00000 -1898.07923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77600 UPDECI: Nonbond update at step 77620 UPDECI: Nonbond update at step 77640 UPDECI: Nonbond update at step 77660 UPDECI: Nonbond update at step 77680 DYNA> 77700 155.40000 -3764.13987 2076.05905 -5840.19892 304.27274 DYNA PROP> 20.94264 -3743.23964 2132.99213 20.90023 621.79120 DYNA INTERN> 623.62108 908.89597 0.00000 378.60410 328.02151 DYNA EXTERN> -1884.68428 -3665.66278 0.00000 -2528.99451 0.00000 DYNA PRESS> 0.00000 -414.52747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77700 UPDECI: Nonbond update at step 77720 UPDECI: Nonbond update at step 77740 UPDECI: Nonbond update at step 77760 UPDECI: Nonbond update at step 77780 DYNA> 77800 155.60000 -3762.25462 2031.83941 -5794.09402 297.79179 DYNA PROP> 21.05374 -3743.21081 2089.95792 19.04381 1552.37016 DYNA INTERN> 687.49646 927.08101 0.00000 389.66095 299.69646 DYNA EXTERN> -1885.58955 -3678.01242 0.00000 -2534.42694 0.00000 DYNA PRESS> 0.00000 -1034.91344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 77800 155.60000 -3762.25462 2031.83941 -5794.09402 297.79179 DYNA PROP> 21.05374 -3740.98753 2089.95792 21.26708 1552.37016 DYNA INTERN> 687.49646 927.08101 0.00000 389.66095 299.69646 DYNA EXTERN> -1885.58955 -3678.01242 0.00000 -2534.42694 0.00000 DYNA PRESS> 0.00000 -1034.91344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77800 UPDECI: Nonbond update at step 77820 UPDECI: Nonbond update at step 77840 UPDECI: Nonbond update at step 77860 UPDECI: Nonbond update at step 77880 DYNA> 77900 155.80000 -3762.75619 2044.23078 -5806.98698 299.60790 DYNA PROP> 20.94038 -3741.73147 2100.87223 21.02473 1680.72038 DYNA INTERN> 631.59802 938.43649 0.00000 396.11490 314.71356 DYNA EXTERN> -1889.07981 -3672.85937 0.00000 -2525.91075 0.00000 DYNA PRESS> 0.00000 -1120.48025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 77900 UPDECI: Nonbond update at step 77920 UPDECI: Nonbond update at step 77940 UPDECI: Nonbond update at step 77960 UPDECI: Nonbond update at step 77980 DYNA> 78000 156.00000 -3760.56119 2075.17778 -5835.73897 304.14357 DYNA PROP> 21.25176 -3741.81789 2133.67868 18.74330 2131.48258 DYNA INTERN> 656.58921 930.35583 0.00000 373.81453 280.33921 DYNA EXTERN> -1890.78936 -3660.86663 0.00000 -2525.18176 0.00000 DYNA PRESS> 0.00000 -1420.98839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 156.00000 -3763.00764 2029.75814 -5792.76577 297.48675 AVER PROP> 21.16810 -3743.63602 2087.87303 19.37162 2081.19132 AVER INTERN> 659.37448 938.63052 0.00000 386.57829 303.23335 AVER EXTERN> -1865.37450 -3672.80716 0.00000 -2542.40076 0.00000 AVER PRESS> 0.00000 -1387.46088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 156.00000 1.54256 24.49399 25.05527 3.58990 FLUC PROP> 0.24755 0.98091 23.77193 1.30286 687.48116 FLUC INTERN> 18.95287 20.73743 0.00000 10.99896 12.16181 FLUC EXTERN> 23.53535 17.54558 0.00000 13.69598 0.00000 FLUC PRESS> 0.00000 458.32077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.17268805E-03 3.17268805E-03 E AT STEP 0 : -3745.2239 -3745.2239 CORR. COEFFICIENT : 0.93370275 0.93370275 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 78000 156.00000 -3760.56119 2075.17778 -5835.73897 304.14357 DYNA PROP> 21.25176 -3735.71343 2133.67868 24.84775 2131.48258 DYNA INTERN> 656.58921 930.35583 0.00000 373.81453 280.33921 DYNA EXTERN> -1890.78936 -3660.86663 0.00000 -2525.18176 0.00000 DYNA PRESS> 0.00000 -1420.98839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78000 UPDECI: Nonbond update at step 78020 UPDECI: Nonbond update at step 78040 UPDECI: Nonbond update at step 78060 UPDECI: Nonbond update at step 78080 DYNA> 78100 156.20000 -3762.22455 2029.04515 -5791.26970 297.38225 DYNA PROP> 20.99678 -3741.98015 2086.10098 20.24440 2425.91311 DYNA INTERN> 651.60266 953.27196 0.00000 388.22896 301.62297 DYNA EXTERN> -1906.13889 -3643.51178 0.00000 -2536.34558 0.00000 DYNA PRESS> 0.00000 -1617.27541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78100 UPDECI: Nonbond update at step 78120 UPDECI: Nonbond update at step 78140 UPDECI: Nonbond update at step 78160 UPDECI: Nonbond update at step 78180 DYNA> 78200 156.40000 -3761.38522 2014.60491 -5775.99013 295.26585 DYNA PROP> 21.34265 -3741.88037 2073.01095 19.50486 2338.20145 DYNA INTERN> 681.92402 955.13734 0.00000 371.75058 294.08593 DYNA EXTERN> -1858.23267 -3682.69295 0.00000 -2537.96238 0.00000 DYNA PRESS> 0.00000 -1558.80097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 78200 156.40000 -3761.38522 2014.60491 -5775.99013 295.26585 DYNA PROP> 21.34265 -3737.38083 2073.01095 24.00440 2338.20145 DYNA INTERN> 681.92402 955.13734 0.00000 371.75058 294.08593 DYNA EXTERN> -1858.23267 -3682.69295 0.00000 -2537.96238 0.00000 DYNA PRESS> 0.00000 -1558.80097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78200 UPDECI: Nonbond update at step 78220 UPDECI: Nonbond update at step 78240 UPDECI: Nonbond update at step 78260 UPDECI: Nonbond update at step 78280 DYNA> 78300 156.60000 -3760.78312 2000.27655 -5761.05967 293.16585 DYNA PROP> 21.59756 -3742.83276 2060.29233 17.95035 3343.00206 DYNA INTERN> 714.19183 945.33513 0.00000 398.68950 304.32744 DYNA EXTERN> -1912.34996 -3658.40911 0.00000 -2552.84450 0.00000 DYNA PRESS> 0.00000 -2228.66804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78300 UPDECI: Nonbond update at step 78320 UPDECI: Nonbond update at step 78340 UPDECI: Nonbond update at step 78360 UPDECI: Nonbond update at step 78380 DYNA> 78400 156.80000 -3763.29639 2050.21547 -5813.51186 300.48503 DYNA PROP> 21.07665 -3742.67626 2107.88583 20.62013 1865.48847 DYNA INTERN> 651.78543 951.21142 0.00000 352.49073 309.99228 DYNA EXTERN> -1879.24509 -3659.96378 0.00000 -2539.78284 0.00000 DYNA PRESS> 0.00000 -1243.65898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 78400 156.80000 -3763.29639 2050.21547 -5813.51186 300.48503 DYNA PROP> 21.07665 -3745.68709 2107.88583 17.60930 1865.48847 DYNA INTERN> 651.78543 951.21142 0.00000 352.49073 309.99228 DYNA EXTERN> -1879.24509 -3659.96378 0.00000 -2539.78284 0.00000 DYNA PRESS> 0.00000 -1243.65898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78400 UPDECI: Nonbond update at step 78420 UPDECI: Nonbond update at step 78440 UPDECI: Nonbond update at step 78460 UPDECI: Nonbond update at step 78480 DYNA> 78500 157.00000 -3762.43433 2058.61351 -5821.04784 301.71587 DYNA PROP> 21.27296 -3742.52012 2116.73664 19.91421 2086.56897 DYNA INTERN> 693.57296 930.16611 0.00000 386.28449 273.95097 DYNA EXTERN> -1888.23834 -3687.89399 0.00000 -2528.89005 0.00000 DYNA PRESS> 0.00000 -1391.04598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78500 UPDECI: Nonbond update at step 78520 UPDECI: Nonbond update at step 78540 UPDECI: Nonbond update at step 78560 UPDECI: Nonbond update at step 78580 DYNA> 78600 157.20000 -3761.65493 2013.90695 -5775.56188 295.16356 DYNA PROP> 21.51008 -3743.22951 2073.65849 18.42542 2624.43553 DYNA INTERN> 675.11803 957.28864 0.00000 372.76490 302.43636 DYNA EXTERN> -1884.27304 -3668.57482 0.00000 -2530.32195 0.00000 DYNA PRESS> 0.00000 -1749.62368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 78600 157.20000 -3761.65493 2013.90695 -5775.56188 295.16356 DYNA PROP> 21.51008 -3736.57937 2073.65849 25.07556 2624.43553 DYNA INTERN> 675.11803 957.28864 0.00000 372.76490 302.43636 DYNA EXTERN> -1884.27304 -3668.57482 0.00000 -2530.32195 0.00000 DYNA PRESS> 0.00000 -1749.62368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78600 UPDECI: Nonbond update at step 78620 UPDECI: Nonbond update at step 78640 UPDECI: Nonbond update at step 78660 UPDECI: Nonbond update at step 78680 DYNA> 78700 157.40000 -3761.50393 2013.43203 -5774.93596 295.09395 DYNA PROP> 21.31741 -3742.30035 2072.45505 19.20358 2233.48457 DYNA INTERN> 686.28472 922.90140 0.00000 397.72145 310.14294 DYNA EXTERN> -1862.21701 -3702.07522 0.00000 -2527.69424 0.00000 DYNA PRESS> 0.00000 -1488.98971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78700 UPDECI: Nonbond update at step 78720 UPDECI: Nonbond update at step 78740 UPDECI: Nonbond update at step 78760 UPDECI: Nonbond update at step 78780 DYNA> 78800 157.60000 -3761.74683 2042.49318 -5804.24001 299.35323 DYNA PROP> 20.93886 -3740.83761 2099.27516 20.90922 1839.60227 DYNA INTERN> 649.45378 939.04756 0.00000 385.68152 308.27451 DYNA EXTERN> -1866.94724 -3708.43965 0.00000 -2511.31048 0.00000 DYNA PRESS> 0.00000 -1226.40152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 78800 157.60000 -3761.74683 2042.49318 -5804.24001 299.35323 DYNA PROP> 20.93886 -3744.63047 2099.27516 17.11635 1839.60227 DYNA INTERN> 649.45378 939.04756 0.00000 385.68152 308.27451 DYNA EXTERN> -1866.94724 -3708.43965 0.00000 -2511.31048 0.00000 DYNA PRESS> 0.00000 -1226.40152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78800 UPDECI: Nonbond update at step 78820 UPDECI: Nonbond update at step 78840 UPDECI: Nonbond update at step 78860 UPDECI: Nonbond update at step 78880 DYNA> 78900 157.80000 -3756.61085 2015.94946 -5772.56031 295.46291 DYNA PROP> 21.63943 -3739.72525 2076.39938 16.88559 1746.62139 DYNA INTERN> 694.10615 977.32644 0.00000 383.89569 315.83042 DYNA EXTERN> -1896.90410 -3744.85119 0.00000 -2501.96373 0.00000 DYNA PRESS> 0.00000 -1164.41426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 78900 UPDECI: Nonbond update at step 78920 UPDECI: Nonbond update at step 78940 UPDECI: Nonbond update at step 78960 UPDECI: Nonbond update at step 78980 DYNA> 79000 158.00000 -3756.92230 2022.45042 -5779.37272 296.41571 DYNA PROP> 21.37216 -3739.37111 2081.88047 17.55119 2300.18830 DYNA INTERN> 667.52829 984.11829 0.00000 398.16583 303.25998 DYNA EXTERN> -1939.08159 -3685.93873 0.00000 -2507.42479 0.00000 DYNA PRESS> 0.00000 -1533.45887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 158.00000 -3761.29307 2035.32934 -5796.62241 298.30328 AVER PROP> 21.22648 -3741.84400 2093.68897 19.44907 2141.40837 AVER INTERN> 668.64299 942.26010 0.00000 383.41063 302.25950 AVER EXTERN> -1884.62237 -3680.61810 0.00000 -2527.95515 0.00000 AVER PRESS> 0.00000 -1427.60558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 158.00000 1.67281 26.75572 27.10292 3.92139 FLUC PROP> 0.22422 1.16609 26.06087 1.23885 644.83525 FLUC INTERN> 17.30598 20.28181 0.00000 13.30691 12.29024 FLUC EXTERN> 19.62198 22.46567 0.00000 13.51929 0.00000 FLUC PRESS> 0.00000 429.89017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.34667823E-03 2.34667823E-03 E AT STEP 0 : -3743.0185 -3743.0185 CORR. COEFFICIENT : 0.58094061 0.58094061 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 79000 158.00000 -3756.92230 2022.45042 -5779.37272 296.41571 DYNA PROP> 21.37216 -3739.60675 2081.88047 17.31555 2300.18830 DYNA INTERN> 667.52829 984.11829 0.00000 398.16583 303.25998 DYNA EXTERN> -1939.08159 -3685.93873 0.00000 -2507.42479 0.00000 DYNA PRESS> 0.00000 -1533.45887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79000 UPDECI: Nonbond update at step 79020 UPDECI: Nonbond update at step 79040 UPDECI: Nonbond update at step 79060 UPDECI: Nonbond update at step 79080 DYNA> 79100 158.20000 -3758.99573 2078.09657 -5837.09230 304.57136 DYNA PROP> 21.24622 -3740.18339 2136.06040 18.81234 1435.38817 DYNA INTERN> 673.01295 898.77338 0.00000 395.77499 297.36873 DYNA EXTERN> -1897.96410 -3706.80831 0.00000 -2497.24995 0.00000 DYNA PRESS> 0.00000 -956.92544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79100 UPDECI: Nonbond update at step 79120 UPDECI: Nonbond update at step 79140 UPDECI: Nonbond update at step 79160 UPDECI: Nonbond update at step 79180 DYNA> 79200 158.40000 -3758.52666 2014.08401 -5772.61067 295.18951 DYNA PROP> 21.30550 -3740.11776 2072.44649 18.40890 1708.38724 DYNA INTERN> 678.27116 944.76974 0.00000 410.99729 298.60017 DYNA EXTERN> -1893.75738 -3698.04919 0.00000 -2513.44246 0.00000 DYNA PRESS> 0.00000 -1138.92483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 79200 158.40000 -3758.52666 2014.08401 -5772.61067 295.18951 DYNA PROP> 21.30550 -3738.97642 2072.44649 19.55024 1708.38724 DYNA INTERN> 678.27116 944.76974 0.00000 410.99729 298.60017 DYNA EXTERN> -1893.75738 -3698.04919 0.00000 -2513.44246 0.00000 DYNA PRESS> 0.00000 -1138.92483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79200 UPDECI: Nonbond update at step 79220 UPDECI: Nonbond update at step 79240 UPDECI: Nonbond update at step 79260 UPDECI: Nonbond update at step 79280 DYNA> 79300 158.60000 -3757.44905 2011.25448 -5768.70354 294.77481 DYNA PROP> 21.49452 -3740.25112 2071.32392 17.19793 3122.06571 DYNA INTERN> 700.83183 952.77845 0.00000 393.83315 296.60711 DYNA EXTERN> -1893.76517 -3700.39432 0.00000 -2518.59459 0.00000 DYNA PRESS> 0.00000 -2081.37714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79300 UPDECI: Nonbond update at step 79320 UPDECI: Nonbond update at step 79340 UPDECI: Nonbond update at step 79360 UPDECI: Nonbond update at step 79380 DYNA> 79400 158.80000 -3760.12370 2029.69324 -5789.81694 297.47724 DYNA PROP> 21.15188 -3741.13149 2087.59207 18.99220 2428.84604 DYNA INTERN> 654.50083 936.89303 0.00000 406.53462 303.27119 DYNA EXTERN> -1879.08683 -3673.16500 0.00000 -2538.76478 0.00000 DYNA PRESS> 0.00000 -1619.23070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 79400 158.80000 -3760.12370 2029.69324 -5789.81694 297.47724 DYNA PROP> 21.15188 -3737.75850 2087.59207 22.36519 2428.84604 DYNA INTERN> 654.50083 936.89303 0.00000 406.53462 303.27119 DYNA EXTERN> -1879.08683 -3673.16500 0.00000 -2538.76478 0.00000 DYNA PRESS> 0.00000 -1619.23070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79400 UPDECI: Nonbond update at step 79420 UPDECI: Nonbond update at step 79440 UPDECI: Nonbond update at step 79460 UPDECI: Nonbond update at step 79480 DYNA> 79500 159.00000 -3762.37888 2072.50872 -5834.88760 303.75239 DYNA PROP> 21.17558 -3743.02430 2129.89511 19.35459 3517.11390 DYNA INTERN> 651.57007 915.08225 0.00000 378.33516 312.87971 DYNA EXTERN> -1830.04325 -3712.66836 0.00000 -2550.04318 0.00000 DYNA PRESS> 0.00000 -2344.74260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79500 UPDECI: Nonbond update at step 79520 UPDECI: Nonbond update at step 79540 UPDECI: Nonbond update at step 79560 UPDECI: Nonbond update at step 79580 DYNA> 79600 159.20000 -3761.13326 1983.27933 -5744.41259 290.67469 DYNA PROP> 21.32830 -3743.01005 2042.32784 18.12322 2796.59377 DYNA INTERN> 677.53431 983.45425 0.00000 395.83299 294.54007 DYNA EXTERN> -1840.51595 -3698.93052 0.00000 -2556.32775 0.00000 DYNA PRESS> 0.00000 -1864.39585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 79600 159.20000 -3761.13326 1983.27933 -5744.41259 290.67469 DYNA PROP> 21.32830 -3740.91993 2042.32784 20.21333 2796.59377 DYNA INTERN> 677.53431 983.45425 0.00000 395.83299 294.54007 DYNA EXTERN> -1840.51595 -3698.93052 0.00000 -2556.32775 0.00000 DYNA PRESS> 0.00000 -1864.39585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79600 UPDECI: Nonbond update at step 79620 UPDECI: Nonbond update at step 79640 UPDECI: Nonbond update at step 79660 UPDECI: Nonbond update at step 79680 DYNA> 79700 159.40000 -3761.38039 2005.19238 -5766.57277 293.88633 DYNA PROP> 21.19461 -3742.67086 2063.61051 18.70953 2739.85396 DYNA INTERN> 673.69438 965.16316 0.00000 380.47543 309.83359 DYNA EXTERN> -1875.74016 -3657.93992 0.00000 -2562.05926 0.00000 DYNA PRESS> 0.00000 -1826.56931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79700 UPDECI: Nonbond update at step 79720 UPDECI: Nonbond update at step 79740 UPDECI: Nonbond update at step 79760 UPDECI: Nonbond update at step 79780 DYNA> 79800 159.60000 -3761.12075 2025.10556 -5786.22631 296.80486 DYNA PROP> 21.12597 -3741.64482 2082.91035 19.47593 1305.20436 DYNA INTERN> 663.85215 930.98465 0.00000 405.39198 285.10854 DYNA EXTERN> -1874.68489 -3645.65681 0.00000 -2551.22193 0.00000 DYNA PRESS> 0.00000 -870.13624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 79800 159.60000 -3761.12075 2025.10556 -5786.22631 296.80486 DYNA PROP> 21.12597 -3743.05712 2082.91035 18.06363 1305.20436 DYNA INTERN> 663.85215 930.98465 0.00000 405.39198 285.10854 DYNA EXTERN> -1874.68489 -3645.65681 0.00000 -2551.22193 0.00000 DYNA PRESS> 0.00000 -870.13624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79800 UPDECI: Nonbond update at step 79820 UPDECI: Nonbond update at step 79840 UPDECI: Nonbond update at step 79860 UPDECI: Nonbond update at step 79880 DYNA> 79900 159.80000 -3760.89827 2047.03698 -5807.93525 300.01918 DYNA PROP> 21.10023 -3741.11480 2104.45160 19.78347 3254.23008 DYNA INTERN> 653.75327 938.75329 0.00000 372.80581 301.06320 DYNA EXTERN> -1871.94186 -3655.64901 0.00000 -2546.71995 0.00000 DYNA PRESS> 0.00000 -2169.48672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 79900 UPDECI: Nonbond update at step 79920 UPDECI: Nonbond update at step 79940 UPDECI: Nonbond update at step 79960 UPDECI: Nonbond update at step 79980 DYNA> 80000 160.00000 -3759.31074 2032.73844 -5792.04918 297.92355 DYNA PROP> 21.46275 -3741.46823 2092.36505 17.84250 2312.00480 DYNA INTERN> 663.44674 936.51503 0.00000 364.17312 320.51341 DYNA EXTERN> -1838.10809 -3689.99329 0.00000 -2548.59609 0.00000 DYNA PRESS> 0.00000 -1541.33653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 160.00000 -3760.46835 2034.27048 -5794.73884 298.14809 AVER PROP> 21.15494 -3741.19555 2092.08340 19.27281 2106.97017 AVER INTERN> 663.72195 945.69095 0.00000 390.18283 304.30264 AVER EXTERN> -1875.34800 -3688.30989 0.00000 -2534.97933 0.00000 AVER PRESS> 0.00000 -1404.64678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 160.00000 1.63720 26.00778 26.53446 3.81177 FLUC PROP> 0.21589 1.24291 25.34409 1.15322 751.56294 FLUC INTERN> 17.60948 20.37473 0.00000 13.30259 11.37038 FLUC EXTERN> 29.13097 19.08262 0.00000 21.10990 0.00000 FLUC PRESS> 0.00000 501.04196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.74465659E-03 -2.74465659E-03 E AT STEP 0 : -3739.8218 -3739.8218 CORR. COEFFICIENT : -0.63746851 -0.63746851 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 80000 160.00000 -3759.31074 2032.73844 -5792.04918 297.92355 DYNA PROP> 21.46275 -3738.61760 2092.36505 20.69314 2312.00480 DYNA INTERN> 663.44674 936.51503 0.00000 364.17312 320.51341 DYNA EXTERN> -1838.10809 -3689.99329 0.00000 -2548.59609 0.00000 DYNA PRESS> 0.00000 -1541.33653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80000 UPDECI: Nonbond update at step 80020 UPDECI: Nonbond update at step 80040 UPDECI: Nonbond update at step 80060 UPDECI: Nonbond update at step 80080 DYNA> 80100 160.20000 -3757.65747 1981.57929 -5739.23676 290.42553 DYNA PROP> 21.67833 -3740.49818 2042.39375 17.15930 2507.85155 DYNA INTERN> 701.00022 979.14959 0.00000 369.69881 298.23770 DYNA EXTERN> -1900.18933 -3643.07106 0.00000 -2544.06269 0.00000 DYNA PRESS> 0.00000 -1671.90103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80100 UPDECI: Nonbond update at step 80120 UPDECI: Nonbond update at step 80140 UPDECI: Nonbond update at step 80160 UPDECI: Nonbond update at step 80180 DYNA> 80200 160.40000 -3758.49292 2055.40752 -5813.90043 301.24599 DYNA PROP> 21.78264 -3740.38557 2115.94930 18.10735 1636.78780 DYNA INTERN> 686.81884 923.01310 0.00000 386.00358 309.21239 DYNA EXTERN> -1891.60473 -3697.83385 0.00000 -2529.50977 0.00000 DYNA PRESS> 0.00000 -1091.19187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 80200 160.40000 -3758.49292 2055.40752 -5813.90043 301.24599 DYNA PROP> 21.78264 -3737.21935 2115.94930 21.27357 1636.78780 DYNA INTERN> 686.81884 923.01310 0.00000 386.00358 309.21239 DYNA EXTERN> -1891.60473 -3697.83385 0.00000 -2529.50977 0.00000 DYNA PRESS> 0.00000 -1091.19187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80200 UPDECI: Nonbond update at step 80220 UPDECI: Nonbond update at step 80240 UPDECI: Nonbond update at step 80260 UPDECI: Nonbond update at step 80280 DYNA> 80300 160.60000 -3758.27386 2031.59556 -5789.86942 297.75605 DYNA PROP> 21.57984 -3739.73316 2091.70429 18.54070 2128.25649 DYNA INTERN> 681.36122 952.19939 0.00000 398.24124 304.42021 DYNA EXTERN> -1878.83313 -3729.03349 0.00000 -2518.22486 0.00000 DYNA PRESS> 0.00000 -1418.83766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80300 UPDECI: Nonbond update at step 80320 UPDECI: Nonbond update at step 80340 UPDECI: Nonbond update at step 80360 UPDECI: Nonbond update at step 80380 DYNA> 80400 160.80000 -3760.30737 2056.48208 -5816.78945 301.40348 DYNA PROP> 21.27825 -3739.60247 2114.65580 20.70490 2785.15652 DYNA INTERN> 689.51027 935.60535 0.00000 381.76771 302.16135 DYNA EXTERN> -1932.55831 -3675.78118 0.00000 -2517.49464 0.00000 DYNA PRESS> 0.00000 -1856.77101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 80400 160.80000 -3760.30737 2056.48208 -5816.78945 301.40348 DYNA PROP> 21.27825 -3743.60124 2114.65580 16.70614 2785.15652 DYNA INTERN> 689.51027 935.60535 0.00000 381.76771 302.16135 DYNA EXTERN> -1932.55831 -3675.78118 0.00000 -2517.49464 0.00000 DYNA PRESS> 0.00000 -1856.77101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80400 UPDECI: Nonbond update at step 80420 UPDECI: Nonbond update at step 80440 UPDECI: Nonbond update at step 80460 UPDECI: Nonbond update at step 80480 DYNA> 80500 161.00000 -3758.87445 2055.44601 -5814.32046 301.25163 DYNA PROP> 21.22630 -3739.25025 2114.42352 19.62420 1541.81176 DYNA INTERN> 660.80495 928.79115 0.00000 380.98823 300.90991 DYNA EXTERN> -1882.64551 -3696.55684 0.00000 -2506.61236 0.00000 DYNA PRESS> 0.00000 -1027.87451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80500 UPDECI: Nonbond update at step 80520 UPDECI: Nonbond update at step 80540 UPDECI: Nonbond update at step 80560 UPDECI: Nonbond update at step 80580 DYNA> 80600 161.20000 -3756.06023 2018.25268 -5774.31291 295.80048 DYNA PROP> 21.61613 -3738.64485 2078.84427 17.41538 2250.68737 DYNA INTERN> 687.28589 932.50183 0.00000 398.11788 328.15178 DYNA EXTERN> -1896.38086 -3706.83315 0.00000 -2517.15629 0.00000 DYNA PRESS> 0.00000 -1500.45825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 80600 161.20000 -3756.06023 2018.25268 -5774.31291 295.80048 DYNA PROP> 21.61613 -3742.20898 2078.84427 13.85126 2250.68737 DYNA INTERN> 687.28589 932.50183 0.00000 398.11788 328.15178 DYNA EXTERN> -1896.38086 -3706.83315 0.00000 -2517.15629 0.00000 DYNA PRESS> 0.00000 -1500.45825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80600 UPDECI: Nonbond update at step 80620 UPDECI: Nonbond update at step 80640 UPDECI: Nonbond update at step 80660 UPDECI: Nonbond update at step 80680 DYNA> 80700 161.40000 -3759.71299 2052.48061 -5812.19360 300.81702 DYNA PROP> 21.41548 -3739.39359 2110.19521 20.31940 1774.06974 DYNA INTERN> 669.82303 954.73812 0.00000 384.14595 313.20069 DYNA EXTERN> -1880.14286 -3725.69433 0.00000 -2528.26420 0.00000 DYNA PRESS> 0.00000 -1182.71316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80700 UPDECI: Nonbond update at step 80720 UPDECI: Nonbond update at step 80740 UPDECI: Nonbond update at step 80760 UPDECI: Nonbond update at step 80780 DYNA> 80800 161.60000 -3758.84003 2026.91688 -5785.75692 297.07033 DYNA PROP> 21.56391 -3739.08245 2085.76335 19.75758 2879.73328 DYNA INTERN> 677.52964 921.18715 0.00000 399.07479 301.48776 DYNA EXTERN> -1873.46733 -3673.70111 0.00000 -2537.86782 0.00000 DYNA PRESS> 0.00000 -1919.82219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 80800 161.60000 -3758.84003 2026.91688 -5785.75692 297.07033 DYNA PROP> 21.56391 -3737.50997 2085.76335 21.33006 2879.73328 DYNA INTERN> 677.52964 921.18715 0.00000 399.07479 301.48776 DYNA EXTERN> -1873.46733 -3673.70111 0.00000 -2537.86782 0.00000 DYNA PRESS> 0.00000 -1919.82219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80800 UPDECI: Nonbond update at step 80820 UPDECI: Nonbond update at step 80840 UPDECI: Nonbond update at step 80860 UPDECI: Nonbond update at step 80880 DYNA> 80900 161.80000 -3757.22940 2046.88101 -5804.11041 299.99632 DYNA PROP> 21.71205 -3738.89953 2106.86134 18.32987 2121.28273 DYNA INTERN> 692.52796 945.16011 0.00000 380.65395 293.19127 DYNA EXTERN> -1899.33560 -3684.76860 0.00000 -2531.53950 0.00000 DYNA PRESS> 0.00000 -1414.18849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80900 UPDECI: Nonbond update at step 80920 UPDECI: Nonbond update at step 80940 UPDECI: Nonbond update at step 80960 UPDECI: Nonbond update at step 80980 DYNA> 81000 162.00000 -3757.54112 2029.65670 -5787.19782 297.47188 DYNA PROP> 21.31769 -3738.83418 2089.12082 18.70694 2602.38099 DYNA INTERN> 648.82904 980.13588 0.00000 389.18831 303.25526 DYNA EXTERN> -1873.90320 -3713.34534 0.00000 -2521.35778 0.00000 DYNA PRESS> 0.00000 -1734.92066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 162.00000 -3759.03173 2039.89923 -5798.93095 298.97306 AVER PROP> 21.36332 -3739.44405 2098.66319 19.58767 2029.68682 AVER INTERN> 672.29527 944.01509 0.00000 385.62258 303.36929 AVER EXTERN> -1885.03252 -3693.99115 0.00000 -2525.20950 0.00000 AVER PRESS> 0.00000 -1353.12455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 162.00000 1.36546 25.75138 26.45633 3.77419 FLUC PROP> 0.23043 0.76000 25.06347 1.23980 709.92899 FLUC INTERN> 17.09201 22.69824 0.00000 16.30200 11.09087 FLUC EXTERN> 19.30869 23.20959 0.00000 11.35125 0.00000 FLUC PRESS> 0.00000 473.28600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.17876826E-03 2.17876826E-03 E AT STEP 0 : -3740.5345 -3740.5345 CORR. COEFFICIENT : 0.82757637 0.82757637 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 81000 162.00000 -3757.54112 2029.65670 -5787.19782 297.47188 DYNA PROP> 21.31769 -3736.24139 2089.12082 21.29973 2602.38099 DYNA INTERN> 648.82904 980.13588 0.00000 389.18831 303.25526 DYNA EXTERN> -1873.90320 -3713.34534 0.00000 -2521.35778 0.00000 DYNA PRESS> 0.00000 -1734.92066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81000 UPDECI: Nonbond update at step 81020 UPDECI: Nonbond update at step 81040 UPDECI: Nonbond update at step 81060 UPDECI: Nonbond update at step 81080 DYNA> 81100 162.20000 -3758.53402 2024.27864 -5782.81266 296.68366 DYNA PROP> 21.58343 -3740.04442 2083.66786 18.48960 2335.96574 DYNA INTERN> 675.48849 947.62454 0.00000 394.85209 295.72660 DYNA EXTERN> -1863.36705 -3706.34136 0.00000 -2526.79598 0.00000 DYNA PRESS> 0.00000 -1557.31050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81100 UPDECI: Nonbond update at step 81120 UPDECI: Nonbond update at step 81140 UPDECI: Nonbond update at step 81160 UPDECI: Nonbond update at step 81180 DYNA> 81200 162.40000 -3758.94514 2033.99671 -5792.94185 298.10797 DYNA PROP> 21.47390 -3740.00536 2092.83381 18.93978 958.59762 DYNA INTERN> 676.76419 946.26213 0.00000 385.03317 301.29802 DYNA EXTERN> -1854.14614 -3712.22076 0.00000 -2535.93246 0.00000 DYNA PRESS> 0.00000 -639.06508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 81200 162.40000 -3758.94514 2033.99671 -5792.94185 298.10797 DYNA PROP> 21.47390 -3742.26362 2092.83381 16.68152 958.59762 DYNA INTERN> 676.76419 946.26213 0.00000 385.03317 301.29802 DYNA EXTERN> -1854.14614 -3712.22076 0.00000 -2535.93246 0.00000 DYNA PRESS> 0.00000 -639.06508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81200 UPDECI: Nonbond update at step 81220 UPDECI: Nonbond update at step 81240 UPDECI: Nonbond update at step 81260 UPDECI: Nonbond update at step 81280 DYNA> 81300 162.60000 -3760.61212 2033.91004 -5794.52216 298.09526 DYNA PROP> 21.17836 -3740.66405 2091.69511 19.94807 2573.39934 DYNA INTERN> 669.62365 936.25227 0.00000 403.30667 298.25088 DYNA EXTERN> -1899.64319 -3656.26354 0.00000 -2546.04889 0.00000 DYNA PRESS> 0.00000 -1715.59956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81300 UPDECI: Nonbond update at step 81320 UPDECI: Nonbond update at step 81340 UPDECI: Nonbond update at step 81360 UPDECI: Nonbond update at step 81380 DYNA> 81400 162.80000 -3760.26525 2007.40403 -5767.66928 294.21047 DYNA PROP> 21.33001 -3740.70421 2065.37595 19.56104 2176.37596 DYNA INTERN> 696.27430 925.04568 0.00000 380.61603 315.37442 DYNA EXTERN> -1832.82465 -3702.73600 0.00000 -2549.41906 0.00000 DYNA PRESS> 0.00000 -1450.91731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 81400 162.80000 -3760.26525 2007.40403 -5767.66928 294.21047 DYNA PROP> 21.33001 -3738.37394 2065.37595 21.89131 2176.37596 DYNA INTERN> 696.27430 925.04568 0.00000 380.61603 315.37442 DYNA EXTERN> -1832.82465 -3702.73600 0.00000 -2549.41906 0.00000 DYNA PRESS> 0.00000 -1450.91731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81400 UPDECI: Nonbond update at step 81420 UPDECI: Nonbond update at step 81440 UPDECI: Nonbond update at step 81460 UPDECI: Nonbond update at step 81480 DYNA> 81500 163.00000 -3759.86626 2021.37674 -5781.24300 296.25835 DYNA PROP> 21.35502 -3741.27916 2079.48893 18.58710 1829.04285 DYNA INTERN> 677.95671 948.97840 0.00000 373.21143 288.16884 DYNA EXTERN> -1827.11286 -3684.57497 0.00000 -2557.87056 0.00000 DYNA PRESS> 0.00000 -1219.36190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81500 UPDECI: Nonbond update at step 81520 UPDECI: Nonbond update at step 81540 UPDECI: Nonbond update at step 81560 UPDECI: Nonbond update at step 81580 DYNA> 81600 163.20000 -3761.05828 2049.40527 -5810.46355 300.36629 DYNA PROP> 20.90907 -3740.46044 2106.25627 20.59784 2611.52435 DYNA INTERN> 643.02211 972.03628 0.00000 367.27543 294.76734 DYNA EXTERN> -1867.12059 -3676.46852 0.00000 -2543.97559 0.00000 DYNA PRESS> 0.00000 -1741.01623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 81600 163.20000 -3761.05828 2049.40527 -5810.46355 300.36629 DYNA PROP> 20.90907 -3735.66629 2106.25627 25.39199 2611.52435 DYNA INTERN> 643.02211 972.03628 0.00000 367.27543 294.76734 DYNA EXTERN> -1867.12059 -3676.46852 0.00000 -2543.97559 0.00000 DYNA PRESS> 0.00000 -1741.01623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81600 UPDECI: Nonbond update at step 81620 UPDECI: Nonbond update at step 81640 UPDECI: Nonbond update at step 81660 UPDECI: Nonbond update at step 81680 DYNA> 81700 163.40000 -3759.32141 2035.81339 -5795.13479 298.37422 DYNA PROP> 21.27256 -3740.58620 2093.87232 18.73520 899.78552 DYNA INTERN> 657.74204 954.55090 0.00000 410.66671 271.80181 DYNA EXTERN> -1861.76828 -3696.09744 0.00000 -2532.03053 0.00000 DYNA PRESS> 0.00000 -599.85701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81700 UPDECI: Nonbond update at step 81720 UPDECI: Nonbond update at step 81740 UPDECI: Nonbond update at step 81760 UPDECI: Nonbond update at step 81780 DYNA> 81800 163.60000 -3758.94571 2024.90209 -5783.84780 296.77503 DYNA PROP> 20.90320 -3739.18858 2081.31305 19.75713 1153.47887 DYNA INTERN> 653.92475 947.13704 0.00000 377.96326 317.46537 DYNA EXTERN> -1873.86543 -3674.02273 0.00000 -2532.45006 0.00000 DYNA PRESS> 0.00000 -768.98591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 81800 163.60000 -3758.94571 2024.90209 -5783.84780 296.77503 DYNA PROP> 20.90320 -3739.11884 2081.31305 19.82687 1153.47887 DYNA INTERN> 653.92475 947.13704 0.00000 377.96326 317.46537 DYNA EXTERN> -1873.86543 -3674.02273 0.00000 -2532.45006 0.00000 DYNA PRESS> 0.00000 -768.98591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81800 UPDECI: Nonbond update at step 81820 UPDECI: Nonbond update at step 81840 UPDECI: Nonbond update at step 81860 UPDECI: Nonbond update at step 81880 DYNA> 81900 163.80000 -3757.98292 2014.52127 -5772.50420 295.25359 DYNA PROP> 21.05187 -3738.57034 2071.56265 19.41258 3733.86698 DYNA INTERN> 668.50977 912.02119 0.00000 391.64491 310.95940 DYNA EXTERN> -1895.89527 -3629.12710 0.00000 -2530.61710 0.00000 DYNA PRESS> 0.00000 -2489.24466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 81900 UPDECI: Nonbond update at step 81920 UPDECI: Nonbond update at step 81940 UPDECI: Nonbond update at step 81960 UPDECI: Nonbond update at step 81980 DYNA> 82000 164.00000 -3759.79209 2042.96322 -5802.75531 299.42212 DYNA PROP> 21.01867 -3739.67963 2099.35942 20.11245 1776.00612 DYNA INTERN> 658.40290 945.85563 0.00000 400.12603 309.63174 DYNA EXTERN> -1879.12611 -3703.55910 0.00000 -2534.08639 0.00000 DYNA PRESS> 0.00000 -1184.00408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 164.00000 -3759.36148 2035.80930 -5795.17078 298.37363 AVER PROP> 21.20949 -3740.06108 2093.70365 19.30040 2107.53121 AVER INTERN> 665.87727 937.68067 0.00000 389.38055 301.50145 AVER EXTERN> -1869.10520 -3682.15690 0.00000 -2538.34862 0.00000 AVER PRESS> 0.00000 -1405.02081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 164.00000 1.31379 24.81933 25.45184 3.63759 FLUC PROP> 0.23266 0.68583 24.19093 1.20203 758.02390 FLUC INTERN> 18.22700 22.09177 0.00000 12.64879 12.02242 FLUC EXTERN> 20.27731 22.64325 0.00000 10.16071 0.00000 FLUC PRESS> 0.00000 505.34927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.51677764E-04 3.51677764E-04 E AT STEP 0 : -3740.2371 -3740.2371 CORR. COEFFICIENT : 0.14802580 0.14802580 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 82000 164.00000 -3759.79209 2042.96322 -5802.75531 299.42212 DYNA PROP> 21.01867 -3737.97206 2099.35942 21.82003 1776.00612 DYNA INTERN> 658.40290 945.85563 0.00000 400.12603 309.63174 DYNA EXTERN> -1879.12611 -3703.55910 0.00000 -2534.08639 0.00000 DYNA PRESS> 0.00000 -1184.00408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82000 UPDECI: Nonbond update at step 82020 UPDECI: Nonbond update at step 82040 UPDECI: Nonbond update at step 82060 UPDECI: Nonbond update at step 82080 DYNA> 82100 164.20000 -3759.29744 2028.46810 -5787.76554 297.29768 DYNA PROP> 21.02855 -3740.31066 2086.01530 18.98678 2302.93404 DYNA INTERN> 660.52911 931.83195 0.00000 395.69338 295.40642 DYNA EXTERN> -1863.30755 -3654.78339 0.00000 -2553.13547 0.00000 DYNA PRESS> 0.00000 -1535.28936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82100 UPDECI: Nonbond update at step 82120 UPDECI: Nonbond update at step 82140 UPDECI: Nonbond update at step 82160 UPDECI: Nonbond update at step 82180 DYNA> 82200 164.40000 -3758.53206 2022.56541 -5781.09747 296.43256 DYNA PROP> 21.36355 -3740.50808 2081.80018 18.02397 2198.47236 DYNA INTERN> 670.77648 959.04703 0.00000 394.33967 307.42616 DYNA EXTERN> -1885.14865 -3668.08579 0.00000 -2559.45236 0.00000 DYNA PRESS> 0.00000 -1465.64824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 82200 164.40000 -3758.53206 2022.56541 -5781.09747 296.43256 DYNA PROP> 21.36355 -3741.66741 2081.80018 16.86465 2198.47236 DYNA INTERN> 670.77648 959.04703 0.00000 394.33967 307.42616 DYNA EXTERN> -1885.14865 -3668.08579 0.00000 -2559.45236 0.00000 DYNA PRESS> 0.00000 -1465.64824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82200 UPDECI: Nonbond update at step 82220 UPDECI: Nonbond update at step 82240 UPDECI: Nonbond update at step 82260 UPDECI: Nonbond update at step 82280 DYNA> 82300 164.60000 -3758.55081 2010.16800 -5768.71880 294.61557 DYNA PROP> 21.12083 -3740.11236 2068.58972 18.43844 2309.51128 DYNA INTERN> 648.40109 988.61961 0.00000 367.11251 301.30992 DYNA EXTERN> -1890.40752 -3628.14770 0.00000 -2555.60670 0.00000 DYNA PRESS> 0.00000 -1539.67419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82300 UPDECI: Nonbond update at step 82320 UPDECI: Nonbond update at step 82340 UPDECI: Nonbond update at step 82360 UPDECI: Nonbond update at step 82380 DYNA> 82400 164.80000 -3758.94233 2020.94267 -5779.88501 296.19473 DYNA PROP> 21.04874 -3739.40426 2078.09215 19.53807 1840.36087 DYNA INTERN> 678.76609 936.58380 0.00000 397.56217 297.65142 DYNA EXTERN> -1850.99367 -3694.72765 0.00000 -2544.72717 0.00000 DYNA PRESS> 0.00000 -1226.90724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 82400 164.80000 -3758.94233 2020.94267 -5779.88501 296.19473 DYNA PROP> 21.04874 -3737.16987 2078.09215 21.77246 1840.36087 DYNA INTERN> 678.76609 936.58380 0.00000 397.56217 297.65142 DYNA EXTERN> -1850.99367 -3694.72765 0.00000 -2544.72717 0.00000 DYNA PRESS> 0.00000 -1226.90724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82400 UPDECI: Nonbond update at step 82420 UPDECI: Nonbond update at step 82440 UPDECI: Nonbond update at step 82460 UPDECI: Nonbond update at step 82480 DYNA> 82500 165.00000 -3758.97717 2052.61220 -5811.58937 300.83630 DYNA PROP> 21.10850 -3739.84939 2109.63713 19.12778 2452.86503 DYNA INTERN> 657.68941 912.07658 0.00000 392.37824 298.88219 DYNA EXTERN> -1852.77066 -3685.39688 0.00000 -2534.44825 0.00000 DYNA PRESS> 0.00000 -1635.24336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82500 UPDECI: Nonbond update at step 82520 UPDECI: Nonbond update at step 82540 UPDECI: Nonbond update at step 82560 UPDECI: Nonbond update at step 82580 DYNA> 82600 165.20000 -3759.07774 2058.91490 -5817.99264 301.76004 DYNA PROP> 21.16929 -3740.30266 2116.56279 18.77508 1889.65381 DYNA INTERN> 657.03144 910.93544 0.00000 398.15747 300.05349 DYNA EXTERN> -1850.39513 -3691.19062 0.00000 -2542.58473 0.00000 DYNA PRESS> 0.00000 -1259.76921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 82600 165.20000 -3759.07774 2058.91490 -5817.99264 301.76004 DYNA PROP> 21.16929 -3739.46196 2116.56279 19.61578 1889.65381 DYNA INTERN> 657.03144 910.93544 0.00000 398.15747 300.05349 DYNA EXTERN> -1850.39513 -3691.19062 0.00000 -2542.58473 0.00000 DYNA PRESS> 0.00000 -1259.76921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82600 UPDECI: Nonbond update at step 82620 UPDECI: Nonbond update at step 82640 UPDECI: Nonbond update at step 82660 UPDECI: Nonbond update at step 82680 DYNA> 82700 165.40000 -3758.51968 2032.99019 -5791.50987 297.96045 DYNA PROP> 21.09345 -3739.34311 2090.61133 19.17657 2463.35340 DYNA INTERN> 650.50814 977.67133 0.00000 390.92761 313.60951 DYNA EXTERN> -1893.15408 -3689.55856 0.00000 -2541.51381 0.00000 DYNA PRESS> 0.00000 -1642.23560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82700 UPDECI: Nonbond update at step 82720 UPDECI: Nonbond update at step 82740 UPDECI: Nonbond update at step 82760 UPDECI: Nonbond update at step 82780 DYNA> 82800 165.60000 -3757.62741 2018.38916 -5776.01657 295.82048 DYNA PROP> 21.24341 -3739.16127 2077.01523 18.46614 2829.56102 DYNA INTERN> 660.61255 965.51085 0.00000 390.75185 294.74945 DYNA EXTERN> -1885.54743 -3664.09343 0.00000 -2538.00040 0.00000 DYNA PRESS> 0.00000 -1886.37402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 82800 165.60000 -3757.62741 2018.38916 -5776.01657 295.82048 DYNA PROP> 21.24341 -3738.03151 2077.01523 19.59590 2829.56102 DYNA INTERN> 660.61255 965.51085 0.00000 390.75185 294.74945 DYNA EXTERN> -1885.54743 -3664.09343 0.00000 -2538.00040 0.00000 DYNA PRESS> 0.00000 -1886.37402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82800 UPDECI: Nonbond update at step 82820 UPDECI: Nonbond update at step 82840 UPDECI: Nonbond update at step 82860 UPDECI: Nonbond update at step 82880 DYNA> 82900 165.80000 -3757.01791 1993.41311 -5750.43102 292.15993 DYNA PROP> 21.32273 -3738.41873 2051.94989 18.59919 988.57622 DYNA INTERN> 688.52655 987.18502 0.00000 359.84615 316.99217 DYNA EXTERN> -1890.16124 -3684.72398 0.00000 -2528.09569 0.00000 DYNA PRESS> 0.00000 -659.05081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 82900 UPDECI: Nonbond update at step 82920 UPDECI: Nonbond update at step 82940 UPDECI: Nonbond update at step 82960 UPDECI: Nonbond update at step 82980 DYNA> 83000 166.00000 -3756.45906 1981.41552 -5737.87458 290.40153 DYNA PROP> 21.47634 -3739.09194 2041.08220 17.36712 1372.95186 DYNA INTERN> 655.79268 1027.39398 0.00000 378.32323 303.40200 DYNA EXTERN> -1863.99396 -3690.63160 0.00000 -2548.16091 0.00000 DYNA PRESS> 0.00000 -915.30124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 166.00000 -3758.76222 2037.85652 -5796.61874 298.67367 AVER PROP> 21.11922 -3739.57964 2095.41653 19.18258 2063.77158 AVER INTERN> 664.09021 944.09082 0.00000 389.47236 297.70113 AVER EXTERN> -1868.65713 -3680.52424 0.00000 -2542.79188 0.00000 AVER PRESS> 0.00000 -1375.84772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 166.00000 1.10588 24.27543 24.89568 3.55787 FLUC PROP> 0.19743 0.62973 23.67288 1.00912 764.17486 FLUC INTERN> 17.53692 20.36262 0.00000 11.63483 11.21611 FLUC EXTERN> 19.25070 18.79202 0.00000 10.26011 0.00000 FLUC PRESS> 0.00000 509.44991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.75288494E-03 1.75288494E-03 E AT STEP 0 : -3740.4570 -3740.4570 CORR. COEFFICIENT : 0.80353524 0.80353524 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 83000 166.00000 -3756.45906 1981.41552 -5737.87458 290.40153 DYNA PROP> 21.47634 -3739.22359 2041.08220 17.23547 1372.95186 DYNA INTERN> 655.79268 1027.39398 0.00000 378.32323 303.40200 DYNA EXTERN> -1863.99396 -3690.63160 0.00000 -2548.16091 0.00000 DYNA PRESS> 0.00000 -915.30124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83000 UPDECI: Nonbond update at step 83020 UPDECI: Nonbond update at step 83040 UPDECI: Nonbond update at step 83060 UPDECI: Nonbond update at step 83080 DYNA> 83100 166.20000 -3760.16735 2060.69399 -5820.86134 302.02079 DYNA PROP> 20.73602 -3738.26907 2116.21361 21.89828 2659.29856 DYNA INTERN> 653.77624 936.02481 0.00000 377.97726 292.85478 DYNA EXTERN> -1853.68048 -3667.38332 0.00000 -2560.43063 0.00000 DYNA PRESS> 0.00000 -1772.86570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83100 UPDECI: Nonbond update at step 83120 UPDECI: Nonbond update at step 83140 UPDECI: Nonbond update at step 83160 UPDECI: Nonbond update at step 83180 DYNA> 83200 166.40000 -3756.22436 2018.49536 -5774.71972 295.83605 DYNA PROP> 21.35115 -3737.65409 2077.04664 18.57027 1809.21851 DYNA INTERN> 665.19776 943.66479 0.00000 391.78346 328.86605 DYNA EXTERN> -1856.32387 -3696.42654 0.00000 -2551.48135 0.00000 DYNA PRESS> 0.00000 -1206.14568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 83200 166.40000 -3756.22436 2018.49536 -5774.71972 295.83605 DYNA PROP> 21.35115 -3734.46106 2077.04664 21.76330 1809.21851 DYNA INTERN> 665.19776 943.66479 0.00000 391.78346 328.86605 DYNA EXTERN> -1856.32387 -3696.42654 0.00000 -2551.48135 0.00000 DYNA PRESS> 0.00000 -1206.14568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83200 UPDECI: Nonbond update at step 83220 UPDECI: Nonbond update at step 83240 UPDECI: Nonbond update at step 83260 UPDECI: Nonbond update at step 83280 DYNA> 83300 166.60000 -3756.52810 2082.62570 -5839.15380 305.23516 DYNA PROP> 21.16094 -3736.31945 2140.18673 20.20865 2377.90108 DYNA INTERN> 664.31339 928.69388 0.00000 376.65451 302.23407 DYNA EXTERN> -1874.40884 -3693.18250 0.00000 -2543.45832 0.00000 DYNA PRESS> 0.00000 -1585.26738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83300 UPDECI: Nonbond update at step 83320 UPDECI: Nonbond update at step 83340 UPDECI: Nonbond update at step 83360 UPDECI: Nonbond update at step 83380 DYNA> 83400 166.80000 -3755.65368 1991.29154 -5746.94522 291.84898 DYNA PROP> 21.51850 -3738.04517 2051.58635 17.60851 3395.09686 DYNA INTERN> 689.10323 947.14215 0.00000 387.27211 309.22240 DYNA EXTERN> -1856.50938 -3671.51469 0.00000 -2551.66103 0.00000 DYNA PRESS> 0.00000 -2263.39791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 83400 166.80000 -3755.65368 1991.29154 -5746.94522 291.84898 DYNA PROP> 21.51850 -3735.98367 2051.58635 19.67001 3395.09686 DYNA INTERN> 689.10323 947.14215 0.00000 387.27211 309.22240 DYNA EXTERN> -1856.50938 -3671.51469 0.00000 -2551.66103 0.00000 DYNA PRESS> 0.00000 -2263.39791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83400 UPDECI: Nonbond update at step 83420 UPDECI: Nonbond update at step 83440 UPDECI: Nonbond update at step 83460 UPDECI: Nonbond update at step 83480 DYNA> 83500 167.00000 -3758.52524 2041.74359 -5800.26883 299.24337 DYNA PROP> 21.06069 -3738.19074 2099.18351 20.33450 791.51177 DYNA INTERN> 629.65335 942.99349 0.00000 373.80851 300.26106 DYNA EXTERN> -1845.09600 -3658.97697 0.00000 -2542.91227 0.00000 DYNA PRESS> 0.00000 -527.67451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83500 UPDECI: Nonbond update at step 83520 UPDECI: Nonbond update at step 83540 UPDECI: Nonbond update at step 83560 UPDECI: Nonbond update at step 83580 DYNA> 83600 167.20000 -3757.84189 2009.28300 -5767.12490 294.48586 DYNA PROP> 21.32222 -3738.53744 2068.32736 19.30446 1548.73495 DYNA INTERN> 695.26551 938.91361 0.00000 397.15734 292.37174 DYNA EXTERN> -1878.00430 -3667.54444 0.00000 -2545.28435 0.00000 DYNA PRESS> 0.00000 -1032.48997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 83600 167.20000 -3757.84189 2009.28300 -5767.12490 294.48586 DYNA PROP> 21.32222 -3739.03463 2068.32736 18.80727 1548.73495 DYNA INTERN> 695.26551 938.91361 0.00000 397.15734 292.37174 DYNA EXTERN> -1878.00430 -3667.54444 0.00000 -2545.28435 0.00000 DYNA PRESS> 0.00000 -1032.48997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83600 UPDECI: Nonbond update at step 83620 UPDECI: Nonbond update at step 83640 UPDECI: Nonbond update at step 83660 UPDECI: Nonbond update at step 83680 DYNA> 83700 167.40000 -3757.89154 2037.15341 -5795.04494 298.57062 DYNA PROP> 21.12459 -3737.26891 2095.11901 20.62262 2486.81429 DYNA INTERN> 642.55807 958.10088 0.00000 362.81036 292.82218 DYNA EXTERN> -1848.30997 -3656.25358 0.00000 -2546.77288 0.00000 DYNA PRESS> 0.00000 -1657.87620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83700 UPDECI: Nonbond update at step 83720 UPDECI: Nonbond update at step 83740 UPDECI: Nonbond update at step 83760 UPDECI: Nonbond update at step 83780 DYNA> 83800 167.60000 -3756.66341 2040.34168 -5797.00509 299.03790 DYNA PROP> 21.42954 -3737.36638 2099.08918 19.29703 1649.06493 DYNA INTERN> 665.79481 910.31773 0.00000 407.53817 295.52071 DYNA EXTERN> -1841.48295 -3695.49780 0.00000 -2539.19577 0.00000 DYNA PRESS> 0.00000 -1099.37662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 83800 167.60000 -3756.66341 2040.34168 -5797.00509 299.03790 DYNA PROP> 21.42954 -3731.33984 2099.08918 25.32357 1649.06493 DYNA INTERN> 665.79481 910.31773 0.00000 407.53817 295.52071 DYNA EXTERN> -1841.48295 -3695.49780 0.00000 -2539.19577 0.00000 DYNA PRESS> 0.00000 -1099.37662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83800 UPDECI: Nonbond update at step 83820 UPDECI: Nonbond update at step 83840 UPDECI: Nonbond update at step 83860 UPDECI: Nonbond update at step 83880 DYNA> 83900 167.80000 -3757.51712 2062.15200 -5819.66912 302.23448 DYNA PROP> 21.23995 -3737.40515 2119.33788 20.11197 2478.39736 DYNA INTERN> 664.17156 946.42188 0.00000 375.03026 287.25694 DYNA EXTERN> -1842.80636 -3703.78025 0.00000 -2545.96315 0.00000 DYNA PRESS> 0.00000 -1652.26491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 83900 UPDECI: Nonbond update at step 83920 UPDECI: Nonbond update at step 83940 UPDECI: Nonbond update at step 83960 UPDECI: Nonbond update at step 83980 DYNA> 84000 168.00000 -3757.06340 1980.91174 -5737.97515 290.32769 DYNA PROP> 21.42453 -3738.40947 2039.33119 18.65393 3146.70216 DYNA INTERN> 694.81322 952.35409 0.00000 400.01620 297.67420 DYNA EXTERN> -1853.22051 -3684.85136 0.00000 -2544.76099 0.00000 DYNA PRESS> 0.00000 -2097.80144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 168.00000 -3757.17910 2031.08009 -5788.25919 297.68050 AVER PROP> 21.28010 -3737.72766 2089.43678 19.45144 2092.65151 AVER INTERN> 665.59278 937.68966 0.00000 380.54643 302.62256 AVER EXTERN> -1852.44989 -3675.29382 0.00000 -2546.96691 0.00000 AVER PRESS> 0.00000 -1395.10101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 168.00000 1.15889 24.02910 24.54325 3.52177 FLUC PROP> 0.21310 0.59795 23.44993 1.10322 708.46529 FLUC INTERN> 17.63737 22.24569 0.00000 12.22423 11.47918 FLUC EXTERN> 20.03186 21.55447 0.00000 5.77340 0.00000 FLUC PRESS> 0.00000 472.31019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.72175181E-04 3.72175181E-04 E AT STEP 0 : -3737.9139 -3737.9139 CORR. COEFFICIENT : 0.17967769 0.17967769 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 84000 168.00000 -3757.06340 1980.91174 -5737.97515 290.32769 DYNA PROP> 21.42453 -3744.45323 2039.33119 12.61017 3146.70216 DYNA INTERN> 694.81322 952.35409 0.00000 400.01620 297.67420 DYNA EXTERN> -1853.22051 -3684.85136 0.00000 -2544.76099 0.00000 DYNA PRESS> 0.00000 -2097.80144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84000 UPDECI: Nonbond update at step 84020 UPDECI: Nonbond update at step 84040 UPDECI: Nonbond update at step 84060 UPDECI: Nonbond update at step 84080 DYNA> 84100 168.20000 -3757.72344 2043.74007 -5801.46351 299.53598 DYNA PROP> 20.99350 -3737.09340 2099.70286 20.63004 1299.31864 DYNA INTERN> 678.99825 930.63786 0.00000 381.00530 299.59448 DYNA EXTERN> -1852.04445 -3687.99763 0.00000 -2551.65730 0.00000 DYNA PRESS> 0.00000 -866.21242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84100 UPDECI: Nonbond update at step 84120 UPDECI: Nonbond update at step 84140 UPDECI: Nonbond update at step 84160 UPDECI: Nonbond update at step 84180 DYNA> 84200 168.40000 -3756.73992 2049.15121 -5805.89112 300.32905 DYNA PROP> 21.02944 -3737.61456 2106.01779 19.12536 1963.25231 DYNA INTERN> 661.68382 946.03546 0.00000 367.32693 304.80174 DYNA EXTERN> -1833.24772 -3683.73642 0.00000 -2568.75493 0.00000 DYNA PRESS> 0.00000 -1308.83488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 84200 168.40000 -3756.73992 2049.15121 -5805.89112 300.32905 DYNA PROP> 21.02944 -3738.83274 2106.01779 17.90718 1963.25231 DYNA INTERN> 661.68382 946.03546 0.00000 367.32693 304.80174 DYNA EXTERN> -1833.24772 -3683.73642 0.00000 -2568.75493 0.00000 DYNA PRESS> 0.00000 -1308.83488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84200 UPDECI: Nonbond update at step 84220 UPDECI: Nonbond update at step 84240 UPDECI: Nonbond update at step 84260 UPDECI: Nonbond update at step 84280 DYNA> 84300 168.60000 -3759.53614 2048.32659 -5807.86273 300.20819 DYNA PROP> 20.74770 -3738.25083 2103.35958 21.28531 1767.77267 DYNA INTERN> 659.24662 920.19197 0.00000 387.90437 297.10087 DYNA EXTERN> -1837.39674 -3658.40727 0.00000 -2576.50254 0.00000 DYNA PRESS> 0.00000 -1178.51511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84300 UPDECI: Nonbond update at step 84320 UPDECI: Nonbond update at step 84340 UPDECI: Nonbond update at step 84360 UPDECI: Nonbond update at step 84380 DYNA> 84400 168.80000 -3757.95263 2035.45076 -5793.40339 298.32108 DYNA PROP> 20.95384 -3738.66052 2092.96345 19.29211 3344.33427 DYNA INTERN> 634.11976 980.97838 0.00000 390.72238 293.45313 DYNA EXTERN> -1843.98743 -3667.42849 0.00000 -2581.26111 0.00000 DYNA PRESS> 0.00000 -2229.55618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 84400 168.80000 -3757.95263 2035.45076 -5793.40339 298.32108 DYNA PROP> 20.95384 -3744.20317 2092.96345 13.74946 3344.33427 DYNA INTERN> 634.11976 980.97838 0.00000 390.72238 293.45313 DYNA EXTERN> -1843.98743 -3667.42849 0.00000 -2581.26111 0.00000 DYNA PRESS> 0.00000 -2229.55618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84400 UPDECI: Nonbond update at step 84420 UPDECI: Nonbond update at step 84440 UPDECI: Nonbond update at step 84460 UPDECI: Nonbond update at step 84480 DYNA> 84500 169.00000 -3758.04456 2101.61294 -5859.65750 308.01798 DYNA PROP> 20.77536 -3737.63480 2158.19015 20.40975 1198.48740 DYNA INTERN> 633.23415 917.84281 0.00000 376.60323 287.32997 DYNA EXTERN> -1837.55172 -3683.89537 0.00000 -2553.22057 0.00000 DYNA PRESS> 0.00000 -798.99160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84500 UPDECI: Nonbond update at step 84520 UPDECI: Nonbond update at step 84540 UPDECI: Nonbond update at step 84560 UPDECI: Nonbond update at step 84580 DYNA> 84600 169.20000 -3753.91370 1990.48817 -5744.40186 291.73124 DYNA PROP> 21.55256 -3736.60176 2050.32570 17.31194 3137.74829 DYNA INTERN> 681.29767 983.77990 0.00000 372.57837 296.14741 DYNA EXTERN> -1893.43924 -3636.20601 0.00000 -2548.55996 0.00000 DYNA PRESS> 0.00000 -2091.83219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 84600 169.20000 -3753.91370 1990.48817 -5744.40186 291.73124 DYNA PROP> 21.55256 -3732.81317 2050.32570 21.10053 3137.74829 DYNA INTERN> 681.29767 983.77990 0.00000 372.57837 296.14741 DYNA EXTERN> -1893.43924 -3636.20601 0.00000 -2548.55996 0.00000 DYNA PRESS> 0.00000 -2091.83219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84600 UPDECI: Nonbond update at step 84620 UPDECI: Nonbond update at step 84640 UPDECI: Nonbond update at step 84660 UPDECI: Nonbond update at step 84680 DYNA> 84700 169.40000 -3755.38744 2048.08734 -5803.47477 300.17313 DYNA PROP> 21.54056 -3737.82714 2107.69119 17.56030 2611.70636 DYNA INTERN> 693.56612 932.57421 0.00000 387.06729 290.44849 DYNA EXTERN> -1876.05931 -3680.29705 0.00000 -2550.77452 0.00000 DYNA PRESS> 0.00000 -1741.13757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84700 UPDECI: Nonbond update at step 84720 UPDECI: Nonbond update at step 84740 UPDECI: Nonbond update at step 84760 UPDECI: Nonbond update at step 84780 DYNA> 84800 169.60000 -3757.78166 2051.75049 -5809.53215 300.71001 DYNA PROP> 21.05884 -3738.04514 2108.88265 19.73652 1584.13540 DYNA INTERN> 637.93242 962.26667 0.00000 372.01605 312.17204 DYNA EXTERN> -1869.65844 -3664.35572 0.00000 -2559.90518 0.00000 DYNA PRESS> 0.00000 -1056.09027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 84800 169.60000 -3757.78166 2051.75049 -5809.53215 300.71001 DYNA PROP> 21.05884 -3737.30754 2108.88265 20.47412 1584.13540 DYNA INTERN> 637.93242 962.26667 0.00000 372.01605 312.17204 DYNA EXTERN> -1869.65844 -3664.35572 0.00000 -2559.90518 0.00000 DYNA PRESS> 0.00000 -1056.09027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84800 UPDECI: Nonbond update at step 84820 UPDECI: Nonbond update at step 84840 UPDECI: Nonbond update at step 84860 UPDECI: Nonbond update at step 84880 DYNA> 84900 169.80000 -3758.14583 2043.02025 -5801.16608 299.43048 DYNA PROP> 21.02405 -3737.09983 2099.17712 21.04600 1964.88726 DYNA INTERN> 647.12619 930.71602 0.00000 397.75717 302.07100 DYNA EXTERN> -1835.23617 -3689.52201 0.00000 -2554.07827 0.00000 DYNA PRESS> 0.00000 -1309.92484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 84900 UPDECI: Nonbond update at step 84920 UPDECI: Nonbond update at step 84940 UPDECI: Nonbond update at step 84960 UPDECI: Nonbond update at step 84980 DYNA> 85000 170.00000 -3753.49240 1980.56589 -5734.05829 290.27700 DYNA PROP> 21.70356 -3737.49457 2041.19369 15.99783 2207.36338 DYNA INTERN> 690.72003 937.07167 0.00000 406.05476 304.16027 DYNA EXTERN> -1869.87247 -3635.33431 0.00000 -2566.85825 0.00000 DYNA PRESS> 0.00000 -1471.57559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 170.00000 -3756.83719 2037.43953 -5794.27672 298.61256 AVER PROP> 21.13605 -3737.64270 2095.02396 19.19449 2135.32856 AVER INTERN> 657.55078 941.22371 0.00000 386.46142 301.71083 AVER EXTERN> -1842.89658 -3679.74099 0.00000 -2558.58588 0.00000 AVER PRESS> 0.00000 -1423.55238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 170.00000 1.16973 25.59585 26.07571 3.75140 FLUC PROP> 0.21080 0.61371 25.07649 1.10521 744.12079 FLUC INTERN> 15.69417 20.10135 0.00000 14.15495 10.62488 FLUC EXTERN> 20.83665 17.23086 0.00000 12.82708 0.00000 FLUC PRESS> 0.00000 496.08053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.21257655E-04 7.21257655E-04 E AT STEP 0 : -3738.0037 -3738.0037 CORR. COEFFICIENT : 0.33926291 0.33926291 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 85000 170.00000 -3753.49240 1980.56589 -5734.05829 290.27700 DYNA PROP> 21.70356 -3735.31397 2041.19369 18.17843 2207.36338 DYNA INTERN> 690.72003 937.07167 0.00000 406.05476 304.16027 DYNA EXTERN> -1869.87247 -3635.33431 0.00000 -2566.85825 0.00000 DYNA PRESS> 0.00000 -1471.57559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85000 UPDECI: Nonbond update at step 85020 UPDECI: Nonbond update at step 85040 UPDECI: Nonbond update at step 85060 UPDECI: Nonbond update at step 85080 DYNA> 85100 170.20000 -3757.69884 2034.25827 -5791.95711 298.14630 DYNA PROP> 20.94241 -3737.54123 2091.28769 20.15761 1769.39258 DYNA INTERN> 651.49425 995.35179 0.00000 364.01688 277.68356 DYNA EXTERN> -1820.34324 -3692.71111 0.00000 -2567.44924 0.00000 DYNA PRESS> 0.00000 -1179.59505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85100 UPDECI: Nonbond update at step 85120 UPDECI: Nonbond update at step 85140 UPDECI: Nonbond update at step 85160 UPDECI: Nonbond update at step 85180 DYNA> 85200 170.40000 -3758.28120 2036.61136 -5794.89255 298.49118 DYNA PROP> 20.88107 -3738.16337 2093.08623 20.11783 2266.34374 DYNA INTERN> 640.54189 943.35627 0.00000 419.57649 302.77641 DYNA EXTERN> -1849.25806 -3686.50186 0.00000 -2565.38368 0.00000 DYNA PRESS> 0.00000 -1510.89582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 85200 170.40000 -3758.28120 2036.61136 -5794.89255 298.49118 DYNA PROP> 20.88107 -3745.04287 2093.08623 13.23833 2266.34374 DYNA INTERN> 640.54189 943.35627 0.00000 419.57649 302.77641 DYNA EXTERN> -1849.25806 -3686.50186 0.00000 -2565.38368 0.00000 DYNA PRESS> 0.00000 -1510.89582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85200 UPDECI: Nonbond update at step 85220 UPDECI: Nonbond update at step 85240 UPDECI: Nonbond update at step 85260 UPDECI: Nonbond update at step 85280 DYNA> 85300 170.60000 -3756.82992 2019.96323 -5776.79315 296.05118 DYNA PROP> 21.35524 -3738.19773 2078.06648 18.63219 1722.93956 DYNA INTERN> 686.89831 936.41281 0.00000 371.05276 287.56682 DYNA EXTERN> -1846.05824 -3642.89333 0.00000 -2569.77229 0.00000 DYNA PRESS> 0.00000 -1148.62638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85300 UPDECI: Nonbond update at step 85320 UPDECI: Nonbond update at step 85340 UPDECI: Nonbond update at step 85360 UPDECI: Nonbond update at step 85380 DYNA> 85400 170.80000 -3755.80983 1988.28865 -5744.09848 291.40887 DYNA PROP> 21.32463 -3738.31118 2047.25397 17.49865 3053.54143 DYNA INTERN> 648.51647 961.93389 0.00000 405.53594 293.08464 DYNA EXTERN> -1839.33181 -3645.55264 0.00000 -2568.28498 0.00000 DYNA PRESS> 0.00000 -2035.69429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 85400 170.80000 -3755.80983 1988.28865 -5744.09848 291.40887 DYNA PROP> 21.32463 -3745.43586 2047.25397 10.37396 3053.54143 DYNA INTERN> 648.51647 961.93389 0.00000 405.53594 293.08464 DYNA EXTERN> -1839.33181 -3645.55264 0.00000 -2568.28498 0.00000 DYNA PRESS> 0.00000 -2035.69429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85400 UPDECI: Nonbond update at step 85420 UPDECI: Nonbond update at step 85440 UPDECI: Nonbond update at step 85460 UPDECI: Nonbond update at step 85480 DYNA> 85500 171.00000 -3758.19471 2046.10513 -5804.29984 299.88261 DYNA PROP> 20.98729 -3738.32185 2103.09796 19.87285 2691.48522 DYNA INTERN> 677.76509 924.63415 0.00000 367.63839 279.98091 DYNA EXTERN> -1803.14765 -3686.36037 0.00000 -2564.81036 0.00000 DYNA PRESS> 0.00000 -1794.32348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85500 UPDECI: Nonbond update at step 85520 UPDECI: Nonbond update at step 85540 UPDECI: Nonbond update at step 85560 UPDECI: Nonbond update at step 85580 DYNA> 85600 171.20000 -3757.49459 2047.76783 -5805.26242 300.12630 DYNA PROP> 20.95241 -3737.03373 2104.60729 20.46086 2594.30681 DYNA INTERN> 654.27107 951.18568 0.00000 362.15067 308.70015 DYNA EXTERN> -1848.89096 -3666.29798 0.00000 -2566.38105 0.00000 DYNA PRESS> 0.00000 -1729.53787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 85600 171.20000 -3757.49459 2047.76783 -5805.26242 300.12630 DYNA PROP> 20.95241 -3733.96770 2104.60729 23.52689 2594.30681 DYNA INTERN> 654.27107 951.18568 0.00000 362.15067 308.70015 DYNA EXTERN> -1848.89096 -3666.29798 0.00000 -2566.38105 0.00000 DYNA PRESS> 0.00000 -1729.53787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85600 UPDECI: Nonbond update at step 85620 UPDECI: Nonbond update at step 85640 UPDECI: Nonbond update at step 85660 UPDECI: Nonbond update at step 85680 DYNA> 85700 171.40000 -3755.84632 2026.77557 -5782.62189 297.04962 DYNA PROP> 21.23715 -3736.59361 2084.57277 19.25271 2098.86062 DYNA INTERN> 656.68477 941.76229 0.00000 375.59490 303.32392 DYNA EXTERN> -1824.61579 -3686.17915 0.00000 -2549.19282 0.00000 DYNA PRESS> 0.00000 -1399.24042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85700 UPDECI: Nonbond update at step 85720 UPDECI: Nonbond update at step 85740 UPDECI: Nonbond update at step 85760 UPDECI: Nonbond update at step 85780 DYNA> 85800 171.60000 -3753.92523 2028.43241 -5782.35765 297.29245 DYNA PROP> 21.40363 -3736.03482 2087.13074 17.89041 641.61540 DYNA INTERN> 684.52492 930.37680 0.00000 404.71696 288.28878 DYNA EXTERN> -1872.73525 -3685.25864 0.00000 -2532.27120 0.00000 DYNA PRESS> 0.00000 -427.74360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 85800 171.60000 -3753.92523 2028.43241 -5782.35765 297.29245 DYNA PROP> 21.40363 -3739.96917 2087.13074 13.95606 641.61540 DYNA INTERN> 684.52492 930.37680 0.00000 404.71696 288.28878 DYNA EXTERN> -1872.73525 -3685.25864 0.00000 -2532.27120 0.00000 DYNA PRESS> 0.00000 -427.74360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85800 UPDECI: Nonbond update at step 85820 UPDECI: Nonbond update at step 85840 UPDECI: Nonbond update at step 85860 UPDECI: Nonbond update at step 85880 DYNA> 85900 171.80000 -3754.99880 2045.30871 -5800.30750 299.76588 DYNA PROP> 21.23013 -3736.39626 2103.05485 18.60254 2560.30434 DYNA INTERN> 673.70337 952.58225 0.00000 382.41898 293.01087 DYNA EXTERN> -1890.67902 -3676.17344 0.00000 -2535.17051 0.00000 DYNA PRESS> 0.00000 -1706.86956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 85900 UPDECI: Nonbond update at step 85920 UPDECI: Nonbond update at step 85940 UPDECI: Nonbond update at step 85960 UPDECI: Nonbond update at step 85980 DYNA> 86000 172.00000 -3752.85377 2007.44292 -5760.29669 294.21617 DYNA PROP> 21.56606 -3736.05601 2066.82170 16.79776 1743.41149 DYNA INTERN> 660.12316 986.60970 0.00000 386.90584 296.11733 DYNA EXTERN> -1861.73728 -3702.14297 0.00000 -2526.17247 0.00000 DYNA PRESS> 0.00000 -1162.27433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 172.00000 -3756.44353 2030.99903 -5787.44256 297.66862 AVER PROP> 21.13441 -3737.24507 2088.59261 19.19846 2101.67419 AVER INTERN> 660.41969 940.17258 0.00000 388.51392 296.57155 AVER EXTERN> -1841.98390 -3675.50174 0.00000 -2555.63468 0.00000 AVER PRESS> 0.00000 -1401.11613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 172.00000 1.45388 25.27525 25.96418 3.70441 FLUC PROP> 0.24263 0.86256 24.57777 1.30191 679.44441 FLUC INTERN> 17.92913 18.50106 0.00000 12.95845 11.66892 FLUC EXTERN> 19.94414 22.27577 0.00000 15.31178 0.00000 FLUC PRESS> 0.00000 452.96294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.20308130E-03 2.20308130E-03 E AT STEP 0 : -3738.3477 -3738.3477 CORR. COEFFICIENT : 0.73731021 0.73731021 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 86000 172.00000 -3752.85377 2007.44292 -5760.29669 294.21617 DYNA PROP> 21.56606 -3733.89002 2066.82170 18.96375 1743.41149 DYNA INTERN> 660.12316 986.60970 0.00000 386.90584 296.11733 DYNA EXTERN> -1861.73728 -3702.14297 0.00000 -2526.17247 0.00000 DYNA PRESS> 0.00000 -1162.27433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86000 UPDECI: Nonbond update at step 86020 UPDECI: Nonbond update at step 86040 UPDECI: Nonbond update at step 86060 UPDECI: Nonbond update at step 86080 DYNA> 86100 172.20000 -3755.16386 2087.24287 -5842.40673 305.91187 DYNA PROP> 21.09200 -3735.69844 2144.09429 19.46542 1960.11062 DYNA INTERN> 680.21578 886.14271 0.00000 389.57764 275.03239 DYNA EXTERN> -1848.58189 -3692.85759 0.00000 -2531.93577 0.00000 DYNA PRESS> 0.00000 -1306.74042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86100 UPDECI: Nonbond update at step 86120 UPDECI: Nonbond update at step 86140 UPDECI: Nonbond update at step 86160 UPDECI: Nonbond update at step 86180 DYNA> 86200 172.40000 -3755.53343 2025.60627 -5781.13970 296.87824 DYNA PROP> 21.07955 -3735.65953 2082.64948 19.87390 3073.05141 DYNA INTERN> 648.08861 939.10432 0.00000 413.11448 316.60355 DYNA EXTERN> -1884.39523 -3681.18099 0.00000 -2532.47444 0.00000 DYNA PRESS> 0.00000 -2048.70094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 86200 172.40000 -3755.53343 2025.60627 -5781.13970 296.87824 DYNA PROP> 21.07955 -3734.18606 2082.64948 21.34737 3073.05141 DYNA INTERN> 648.08861 939.10432 0.00000 413.11448 316.60355 DYNA EXTERN> -1884.39523 -3681.18099 0.00000 -2532.47444 0.00000 DYNA PRESS> 0.00000 -2048.70094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86200 UPDECI: Nonbond update at step 86220 UPDECI: Nonbond update at step 86240 UPDECI: Nonbond update at step 86260 UPDECI: Nonbond update at step 86280 DYNA> 86300 172.60000 -3753.13589 2014.82903 -5767.96492 295.29870 DYNA PROP> 21.28188 -3735.34529 2073.04650 17.79060 3516.57359 DYNA INTERN> 676.25561 950.15534 0.00000 402.48136 299.38455 DYNA EXTERN> -1879.22085 -3685.91545 0.00000 -2531.10548 0.00000 DYNA PRESS> 0.00000 -2344.38240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86300 UPDECI: Nonbond update at step 86320 UPDECI: Nonbond update at step 86340 UPDECI: Nonbond update at step 86360 UPDECI: Nonbond update at step 86380 DYNA> 86400 172.80000 -3753.45320 2029.55653 -5783.00974 297.45720 DYNA PROP> 21.24176 -3734.94908 2087.20879 18.50412 1399.59135 DYNA INTERN> 652.23030 954.87022 0.00000 371.95687 312.64048 DYNA EXTERN> -1870.64437 -3663.49201 0.00000 -2540.57123 0.00000 DYNA PRESS> 0.00000 -933.06090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 86400 172.80000 -3753.45320 2029.55653 -5783.00974 297.45720 DYNA PROP> 21.24176 -3737.79656 2087.20879 15.65664 1399.59135 DYNA INTERN> 652.23030 954.87022 0.00000 371.95687 312.64048 DYNA EXTERN> -1870.64437 -3663.49201 0.00000 -2540.57123 0.00000 DYNA PRESS> 0.00000 -933.06090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86400 UPDECI: Nonbond update at step 86420 UPDECI: Nonbond update at step 86440 UPDECI: Nonbond update at step 86460 UPDECI: Nonbond update at step 86480 DYNA> 86500 173.00000 -3754.89266 2015.77605 -5770.66871 295.43750 DYNA PROP> 21.08760 -3736.02795 2073.22099 18.86471 2563.58120 DYNA INTERN> 665.01715 973.13321 0.00000 379.08808 283.28327 DYNA EXTERN> -1867.86302 -3645.63389 0.00000 -2557.69351 0.00000 DYNA PRESS> 0.00000 -1709.05413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86500 UPDECI: Nonbond update at step 86520 UPDECI: Nonbond update at step 86540 UPDECI: Nonbond update at step 86560 UPDECI: Nonbond update at step 86580 DYNA> 86600 173.20000 -3754.55119 1977.91482 -5732.46601 289.88846 DYNA PROP> 21.24172 -3735.87405 2036.23742 18.67713 2746.45388 DYNA INTERN> 657.00002 940.97423 0.00000 411.61980 313.84475 DYNA EXTERN> -1809.59462 -3679.35819 0.00000 -2566.95199 0.00000 DYNA PRESS> 0.00000 -1830.96926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 86600 173.20000 -3754.55119 1977.91482 -5732.46601 289.88846 DYNA PROP> 21.24172 -3736.93518 2036.23742 17.61600 2746.45388 DYNA INTERN> 657.00002 940.97423 0.00000 411.61980 313.84475 DYNA EXTERN> -1809.59462 -3679.35819 0.00000 -2566.95199 0.00000 DYNA PRESS> 0.00000 -1830.96926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86600 UPDECI: Nonbond update at step 86620 UPDECI: Nonbond update at step 86640 UPDECI: Nonbond update at step 86660 UPDECI: Nonbond update at step 86680 DYNA> 86700 173.40000 -3756.29896 2040.16025 -5796.45921 299.01131 DYNA PROP> 20.81778 -3735.94412 2096.49242 20.35484 2378.68914 DYNA INTERN> 635.72099 935.14153 0.00000 393.72009 299.65530 DYNA EXTERN> -1836.38964 -3664.10375 0.00000 -2560.20372 0.00000 DYNA PRESS> 0.00000 -1585.79276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86700 UPDECI: Nonbond update at step 86720 UPDECI: Nonbond update at step 86740 UPDECI: Nonbond update at step 86760 UPDECI: Nonbond update at step 86780 DYNA> 86800 173.60000 -3754.53553 2016.63300 -5771.16853 295.56310 DYNA PROP> 21.19776 -3736.09317 2075.31496 18.44235 2264.96926 DYNA INTERN> 641.31234 973.19053 0.00000 372.18346 314.47085 DYNA EXTERN> -1839.21010 -3678.40641 0.00000 -2554.70919 0.00000 DYNA PRESS> 0.00000 -1509.97950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 86800 173.60000 -3754.53553 2016.63300 -5771.16853 295.56310 DYNA PROP> 21.19776 -3727.24044 2075.31496 27.29509 2264.96926 DYNA INTERN> 641.31234 973.19053 0.00000 372.18346 314.47085 DYNA EXTERN> -1839.21010 -3678.40641 0.00000 -2554.70919 0.00000 DYNA PRESS> 0.00000 -1509.97950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86800 UPDECI: Nonbond update at step 86820 UPDECI: Nonbond update at step 86840 UPDECI: Nonbond update at step 86860 UPDECI: Nonbond update at step 86880 DYNA> 86900 173.80000 -3754.30294 1996.82095 -5751.12389 292.65939 DYNA PROP> 21.36018 -3735.75237 2055.44820 18.55057 3324.10518 DYNA INTERN> 682.49334 968.14143 0.00000 367.99419 311.66038 DYNA EXTERN> -1861.94762 -3680.00642 0.00000 -2539.45918 0.00000 DYNA PRESS> 0.00000 -2216.07012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 86900 UPDECI: Nonbond update at step 86920 UPDECI: Nonbond update at step 86940 UPDECI: Nonbond update at step 86960 UPDECI: Nonbond update at step 86980 DYNA> 87000 174.00000 -3756.20688 2048.12496 -5804.33184 300.17864 DYNA PROP> 20.90533 -3735.52019 2104.42098 20.68669 382.45681 DYNA INTERN> 646.08468 951.40878 0.00000 395.24696 275.50253 DYNA EXTERN> -1828.88394 -3709.02120 0.00000 -2534.66966 0.00000 DYNA PRESS> 0.00000 -254.97121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 174.00000 -3754.72154 2033.79462 -5788.51616 298.07835 AVER PROP> 21.12689 -3735.58817 2091.19730 19.13336 2091.00265 AVER INTERN> 659.58352 946.52885 0.00000 386.77303 299.61147 AVER EXTERN> -1861.38612 -3675.55576 0.00000 -2544.07114 0.00000 AVER PRESS> 0.00000 -1394.00176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 174.00000 1.13363 27.28975 27.79224 3.99966 FLUC PROP> 0.21676 0.48639 26.68795 1.09928 836.03214 FLUC INTERN> 18.34835 22.50115 0.00000 12.27050 11.79783 FLUC EXTERN> 21.48944 18.28919 0.00000 14.44486 0.00000 FLUC PRESS> 0.00000 557.35476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.45961276E-04 -4.45961276E-04 E AT STEP 0 : -3735.3650 -3735.3650 CORR. COEFFICIENT : -0.26468264 -0.26468264 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 87000 174.00000 -3756.20688 2048.12496 -5804.33184 300.17864 DYNA PROP> 20.90533 -3747.30145 2104.42098 8.90543 382.45681 DYNA INTERN> 646.08468 951.40878 0.00000 395.24696 275.50253 DYNA EXTERN> -1828.88394 -3709.02120 0.00000 -2534.66966 0.00000 DYNA PRESS> 0.00000 -254.97121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87000 UPDECI: Nonbond update at step 87020 UPDECI: Nonbond update at step 87040 UPDECI: Nonbond update at step 87060 UPDECI: Nonbond update at step 87080 DYNA> 87100 174.20000 -3754.85667 2033.41210 -5788.26877 298.02228 DYNA PROP> 20.90669 -3735.34559 2090.29793 19.51108 2370.73802 DYNA INTERN> 665.02207 926.49170 0.00000 370.97434 308.76471 DYNA EXTERN> -1864.51902 -3654.20550 0.00000 -2540.79707 0.00000 DYNA PRESS> 0.00000 -1580.49201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87100 UPDECI: Nonbond update at step 87120 UPDECI: Nonbond update at step 87140 UPDECI: Nonbond update at step 87160 UPDECI: Nonbond update at step 87180 DYNA> 87200 174.40000 -3754.90820 2083.35093 -5838.25913 305.34145 DYNA PROP> 20.76888 -3734.03582 2139.19669 20.87238 1058.95752 DYNA INTERN> 617.54154 934.87720 0.00000 383.68029 286.67581 DYNA EXTERN> -1853.51099 -3686.42893 0.00000 -2521.09404 0.00000 DYNA PRESS> 0.00000 -705.97168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 87200 174.40000 -3754.90820 2083.35093 -5838.25913 305.34145 DYNA PROP> 20.76888 -3734.03215 2139.19669 20.87605 1058.95752 DYNA INTERN> 617.54154 934.87720 0.00000 383.68029 286.67581 DYNA EXTERN> -1853.51099 -3686.42893 0.00000 -2521.09404 0.00000 DYNA PRESS> 0.00000 -705.97168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87200 UPDECI: Nonbond update at step 87220 UPDECI: Nonbond update at step 87240 UPDECI: Nonbond update at step 87260 UPDECI: Nonbond update at step 87280 DYNA> 87300 174.60000 -3753.03560 2035.64704 -5788.68264 298.34984 DYNA PROP> 21.02096 -3733.54995 2093.07093 19.48565 2082.98410 DYNA INTERN> 647.08107 986.87713 0.00000 363.86897 283.89511 DYNA EXTERN> -1863.99152 -3685.94335 0.00000 -2520.47006 0.00000 DYNA PRESS> 0.00000 -1388.65606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87300 UPDECI: Nonbond update at step 87320 UPDECI: Nonbond update at step 87340 UPDECI: Nonbond update at step 87360 UPDECI: Nonbond update at step 87380 DYNA> 87400 174.80000 -3751.52621 2008.39034 -5759.91656 294.35503 DYNA PROP> 21.62014 -3733.99456 2067.59781 17.53165 3374.01759 DYNA INTERN> 688.15600 1006.80946 0.00000 368.96334 278.92655 DYNA EXTERN> -1914.84741 -3645.75456 0.00000 -2542.16995 0.00000 DYNA PRESS> 0.00000 -2249.34506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 87400 174.80000 -3751.52621 2008.39034 -5759.91656 294.35503 DYNA PROP> 21.62014 -3740.56055 2067.59781 10.96567 3374.01759 DYNA INTERN> 688.15600 1006.80946 0.00000 368.96334 278.92655 DYNA EXTERN> -1914.84741 -3645.75456 0.00000 -2542.16995 0.00000 DYNA PRESS> 0.00000 -2249.34506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87400 UPDECI: Nonbond update at step 87420 UPDECI: Nonbond update at step 87440 UPDECI: Nonbond update at step 87460 UPDECI: Nonbond update at step 87480 DYNA> 87500 175.00000 -3752.64924 2033.57639 -5786.22563 298.04636 DYNA PROP> 21.51771 -3734.61763 2092.94945 18.03161 1380.20442 DYNA INTERN> 677.21943 960.68575 0.00000 379.31415 284.60550 DYNA EXTERN> -1863.85389 -3678.38040 0.00000 -2545.81617 0.00000 DYNA PRESS> 0.00000 -920.13628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87500 UPDECI: Nonbond update at step 87520 UPDECI: Nonbond update at step 87540 UPDECI: Nonbond update at step 87560 UPDECI: Nonbond update at step 87580 DYNA> 87600 175.20000 -3755.68925 2067.67004 -5823.35928 303.04322 DYNA PROP> 21.06809 -3734.81635 2124.75644 20.87290 2527.12257 DYNA INTERN> 659.21260 927.93174 0.00000 368.55546 303.43132 DYNA EXTERN> -1848.62761 -3664.50735 0.00000 -2569.35544 0.00000 DYNA PRESS> 0.00000 -1684.74838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 87600 175.20000 -3755.68925 2067.67004 -5823.35928 303.04322 DYNA PROP> 21.06809 -3736.48597 2124.75644 19.20328 2527.12257 DYNA INTERN> 659.21260 927.93174 0.00000 368.55546 303.43132 DYNA EXTERN> -1848.62761 -3664.50735 0.00000 -2569.35544 0.00000 DYNA PRESS> 0.00000 -1684.74838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87600 UPDECI: Nonbond update at step 87620 UPDECI: Nonbond update at step 87640 UPDECI: Nonbond update at step 87660 UPDECI: Nonbond update at step 87680 DYNA> 87700 175.40000 -3754.82215 2024.23195 -5779.05410 296.67682 DYNA PROP> 21.24104 -3734.57845 2081.86505 20.24370 1912.60868 DYNA INTERN> 675.49206 956.88825 0.00000 397.75812 288.39862 DYNA EXTERN> -1859.89884 -3683.22081 0.00000 -2554.47150 0.00000 DYNA PRESS> 0.00000 -1275.07246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87700 UPDECI: Nonbond update at step 87720 UPDECI: Nonbond update at step 87740 UPDECI: Nonbond update at step 87760 UPDECI: Nonbond update at step 87780 DYNA> 87800 175.60000 -3752.96704 2025.56070 -5778.52774 296.87156 DYNA PROP> 21.37280 -3734.49036 2084.66024 18.47668 1592.71891 DYNA INTERN> 668.97100 976.96674 0.00000 375.04179 281.50613 DYNA EXTERN> -1855.11167 -3667.60131 0.00000 -2558.30042 0.00000 DYNA PRESS> 0.00000 -1061.81261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 87800 175.60000 -3752.96704 2025.56070 -5778.52774 296.87156 DYNA PROP> 21.37280 -3742.20169 2084.66024 10.76535 1592.71891 DYNA INTERN> 668.97100 976.96674 0.00000 375.04179 281.50613 DYNA EXTERN> -1855.11167 -3667.60131 0.00000 -2558.30042 0.00000 DYNA PRESS> 0.00000 -1061.81261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87800 UPDECI: Nonbond update at step 87820 UPDECI: Nonbond update at step 87840 UPDECI: Nonbond update at step 87860 UPDECI: Nonbond update at step 87880 DYNA> 87900 175.80000 -3755.12250 2049.88251 -5805.00501 300.43623 DYNA PROP> 21.18866 -3735.50129 2108.20258 19.62120 2812.38273 DYNA INTERN> 649.97013 978.31137 0.00000 369.45683 300.82311 DYNA EXTERN> -1838.38889 -3703.40146 0.00000 -2561.77610 0.00000 DYNA PRESS> 0.00000 -1874.92182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 87900 UPDECI: Nonbond update at step 87920 UPDECI: Nonbond update at step 87940 UPDECI: Nonbond update at step 87960 UPDECI: Nonbond update at step 87980 DYNA> 88000 176.00000 -3755.34990 2031.79637 -5787.14626 297.78548 DYNA PROP> 21.40166 -3735.24447 2090.22198 20.10543 3323.44095 DYNA INTERN> 695.97335 936.01229 0.00000 395.34637 273.82089 DYNA EXTERN> -1821.63235 -3704.66509 0.00000 -2562.00173 0.00000 DYNA PRESS> 0.00000 -2215.62730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 176.00000 -3753.84903 2040.36880 -5794.21783 299.04188 AVER PROP> 21.21535 -3734.52743 2098.32737 19.32160 2105.07337 AVER INTERN> 668.33460 954.52643 0.00000 376.94443 292.34662 AVER EXTERN> -1859.13243 -3681.75102 0.00000 -2545.48646 0.00000 AVER PRESS> 0.00000 -1403.38224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 176.00000 1.27563 24.09400 24.60983 3.53128 FLUC PROP> 0.22245 0.73243 23.46333 1.10119 773.68769 FLUC INTERN> 17.62612 18.55769 0.00000 12.68778 12.91159 FLUC EXTERN> 23.67038 21.32856 0.00000 15.36010 0.00000 FLUC PRESS> 0.00000 515.79180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.91383060E-04 -5.91383060E-04 E AT STEP 0 : -3734.2314 -3734.2314 CORR. COEFFICIENT : -0.23308323 -0.23308323 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 88000 176.00000 -3755.34990 2031.79637 -5787.14626 297.78548 DYNA PROP> 21.40166 -3736.51556 2090.22198 18.83433 3323.44095 DYNA INTERN> 695.97335 936.01229 0.00000 395.34637 273.82089 DYNA EXTERN> -1821.63235 -3704.66509 0.00000 -2562.00173 0.00000 DYNA PRESS> 0.00000 -2215.62730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88000 UPDECI: Nonbond update at step 88020 UPDECI: Nonbond update at step 88040 UPDECI: Nonbond update at step 88060 UPDECI: Nonbond update at step 88080 DYNA> 88100 176.20000 -3754.10107 2070.08298 -5824.18405 303.39687 DYNA PROP> 21.45922 -3734.44638 2129.16283 19.65469 2899.09008 DYNA INTERN> 693.78158 958.26473 0.00000 378.67375 259.26911 DYNA EXTERN> -1852.85791 -3716.73339 0.00000 -2544.58193 0.00000 DYNA PRESS> 0.00000 -1932.72672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88100 UPDECI: Nonbond update at step 88120 UPDECI: Nonbond update at step 88140 UPDECI: Nonbond update at step 88160 UPDECI: Nonbond update at step 88180 DYNA> 88200 176.40000 -3753.18796 2074.01159 -5827.19955 303.97265 DYNA PROP> 21.39281 -3733.41885 2132.94136 19.76911 2031.62199 DYNA INTERN> 670.72726 949.69623 0.00000 370.67695 290.81529 DYNA EXTERN> -1868.03782 -3715.40761 0.00000 -2525.66985 0.00000 DYNA PRESS> 0.00000 -1354.41466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 88200 176.40000 -3753.18796 2074.01159 -5827.19955 303.97265 DYNA PROP> 21.39281 -3743.78333 2132.94136 9.40463 2031.62199 DYNA INTERN> 670.72726 949.69623 0.00000 370.67695 290.81529 DYNA EXTERN> -1868.03782 -3715.40761 0.00000 -2525.66985 0.00000 DYNA PRESS> 0.00000 -1354.41466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88200 UPDECI: Nonbond update at step 88220 UPDECI: Nonbond update at step 88240 UPDECI: Nonbond update at step 88260 UPDECI: Nonbond update at step 88280 DYNA> 88300 176.60000 -3750.45394 1990.82542 -5741.27936 291.78067 DYNA PROP> 21.78662 -3733.04872 2052.05652 17.40522 1733.13863 DYNA INTERN> 702.29992 981.42119 0.00000 374.48102 296.40534 DYNA EXTERN> -1870.60859 -3691.81252 0.00000 -2533.46573 0.00000 DYNA PRESS> 0.00000 -1155.42575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88300 UPDECI: Nonbond update at step 88320 UPDECI: Nonbond update at step 88340 UPDECI: Nonbond update at step 88360 UPDECI: Nonbond update at step 88380 DYNA> 88400 176.80000 -3751.62146 2051.76290 -5803.38436 300.71183 DYNA PROP> 21.49399 -3733.24000 2112.36589 18.38145 2792.43212 DYNA INTERN> 687.65766 945.03169 0.00000 380.74484 289.20652 DYNA EXTERN> -1846.25397 -3736.76223 0.00000 -2523.00885 0.00000 DYNA PRESS> 0.00000 -1861.62141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 88400 176.80000 -3751.62146 2051.76290 -5803.38436 300.71183 DYNA PROP> 21.49399 -3726.60719 2112.36589 25.01427 2792.43212 DYNA INTERN> 687.65766 945.03169 0.00000 380.74484 289.20652 DYNA EXTERN> -1846.25397 -3736.76223 0.00000 -2523.00885 0.00000 DYNA PRESS> 0.00000 -1861.62141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88400 UPDECI: Nonbond update at step 88420 UPDECI: Nonbond update at step 88440 UPDECI: Nonbond update at step 88460 UPDECI: Nonbond update at step 88480 DYNA> 88500 177.00000 -3752.52810 1997.49985 -5750.02794 292.75889 DYNA PROP> 21.49959 -3732.96186 2057.04996 19.56624 2904.96196 DYNA INTERN> 675.06323 984.66174 0.00000 377.67075 314.66439 DYNA EXTERN> -1862.37831 -3707.09241 0.00000 -2532.61734 0.00000 DYNA PRESS> 0.00000 -1936.64131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88500 UPDECI: Nonbond update at step 88520 UPDECI: Nonbond update at step 88540 UPDECI: Nonbond update at step 88560 UPDECI: Nonbond update at step 88580 DYNA> 88600 177.20000 -3751.18356 1992.35306 -5743.53662 292.00456 DYNA PROP> 21.81628 -3733.91725 2053.57451 17.26632 2484.70238 DYNA INTERN> 697.24187 970.81521 0.00000 381.46171 302.46910 DYNA EXTERN> -1886.73333 -3654.76113 0.00000 -2554.03005 0.00000 DYNA PRESS> 0.00000 -1656.46826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 88600 177.20000 -3751.18356 1992.35306 -5743.53662 292.00456 DYNA PROP> 21.81628 -3730.17208 2053.57451 21.01148 2484.70238 DYNA INTERN> 697.24187 970.81521 0.00000 381.46171 302.46910 DYNA EXTERN> -1886.73333 -3654.76113 0.00000 -2554.03005 0.00000 DYNA PRESS> 0.00000 -1656.46826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88600 UPDECI: Nonbond update at step 88620 UPDECI: Nonbond update at step 88640 UPDECI: Nonbond update at step 88660 UPDECI: Nonbond update at step 88680 DYNA> 88700 177.40000 -3753.36055 2024.22830 -5777.58886 296.67628 DYNA PROP> 21.49344 -3733.95720 2083.63342 19.40335 2745.97483 DYNA INTERN> 696.55882 940.78383 0.00000 362.76169 287.94857 DYNA EXTERN> -1862.49806 -3647.67718 0.00000 -2555.46654 0.00000 DYNA PRESS> 0.00000 -1830.64988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88700 UPDECI: Nonbond update at step 88720 UPDECI: Nonbond update at step 88740 UPDECI: Nonbond update at step 88760 UPDECI: Nonbond update at step 88780 DYNA> 88800 177.60000 -3753.38849 2054.54475 -5807.93324 301.11954 DYNA PROP> 21.47492 -3734.89279 2113.83218 18.49570 2162.34214 DYNA INTERN> 678.30309 946.08096 0.00000 360.10829 305.09035 DYNA EXTERN> -1879.49733 -3665.51514 0.00000 -2552.50345 0.00000 DYNA PRESS> 0.00000 -1441.56143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 88800 177.60000 -3753.38849 2054.54475 -5807.93324 301.11954 DYNA PROP> 21.47492 -3737.33480 2113.83218 16.05369 2162.34214 DYNA INTERN> 678.30309 946.08096 0.00000 360.10829 305.09035 DYNA EXTERN> -1879.49733 -3665.51514 0.00000 -2552.50345 0.00000 DYNA PRESS> 0.00000 -1441.56143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88800 UPDECI: Nonbond update at step 88820 UPDECI: Nonbond update at step 88840 UPDECI: Nonbond update at step 88860 UPDECI: Nonbond update at step 88880 DYNA> 88900 177.80000 -3754.64050 2054.14399 -5808.78448 301.06081 DYNA PROP> 21.29225 -3734.95318 2112.57837 19.68732 3120.64424 DYNA INTERN> 682.14274 926.74272 0.00000 368.74568 309.52146 DYNA EXTERN> -1859.37804 -3681.51101 0.00000 -2555.04803 0.00000 DYNA PRESS> 0.00000 -2080.42950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 88900 UPDECI: Nonbond update at step 88920 UPDECI: Nonbond update at step 88940 UPDECI: Nonbond update at step 88960 UPDECI: Nonbond update at step 88980 DYNA> 89000 178.00000 -3753.65772 2029.42090 -5783.07862 297.43732 DYNA PROP> 21.46028 -3734.50902 2087.90156 19.14869 2851.84405 DYNA INTERN> 724.03799 912.33587 0.00000 361.19020 313.10281 DYNA EXTERN> -1877.50806 -3657.67082 0.00000 -2558.56661 0.00000 DYNA PRESS> 0.00000 -1901.22937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 178.00000 -3753.45996 2041.63747 -5795.09743 299.22782 AVER PROP> 21.37478 -3733.82766 2100.53154 19.63230 2068.10218 AVER INTERN> 674.15412 948.99836 0.00000 374.47870 296.04416 AVER EXTERN> -1854.21600 -3692.96396 0.00000 -2541.59280 0.00000 AVER PRESS> 0.00000 -1378.73479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 178.00000 1.38967 24.06467 24.83824 3.52698 FLUC PROP> 0.25163 0.80379 23.35471 1.31135 729.89567 FLUC INTERN> 18.35624 21.91865 0.00000 15.27168 11.28188 FLUC EXTERN> 19.10683 34.10655 0.00000 13.01554 0.00000 FLUC PRESS> 0.00000 486.59711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.22210153E-03 -1.22210153E-03 E AT STEP 0 : -3733.2160 -3733.2160 CORR. COEFFICIENT : -0.43890986 -0.43890986 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 89000 178.00000 -3753.65772 2029.42090 -5783.07862 297.43732 DYNA PROP> 21.46028 -3730.23589 2087.90156 23.42182 2851.84405 DYNA INTERN> 724.03799 912.33587 0.00000 361.19020 313.10281 DYNA EXTERN> -1877.50806 -3657.67082 0.00000 -2558.56661 0.00000 DYNA PRESS> 0.00000 -1901.22937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89000 UPDECI: Nonbond update at step 89020 UPDECI: Nonbond update at step 89040 UPDECI: Nonbond update at step 89060 UPDECI: Nonbond update at step 89080 DYNA> 89100 178.20000 -3753.87888 2046.55648 -5800.43536 299.94876 DYNA PROP> 20.96145 -3733.64998 2103.77358 20.22890 2673.71911 DYNA INTERN> 661.88845 937.96781 0.00000 373.98120 293.04953 DYNA EXTERN> -1852.87877 -3674.52365 0.00000 -2539.91994 0.00000 DYNA PRESS> 0.00000 -1782.47941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89100 UPDECI: Nonbond update at step 89120 UPDECI: Nonbond update at step 89140 UPDECI: Nonbond update at step 89160 UPDECI: Nonbond update at step 89180 DYNA> 89200 178.40000 -3753.00690 2054.40261 -5807.40951 301.09871 DYNA PROP> 21.14381 -3733.02777 2111.49419 19.97913 2028.86386 DYNA INTERN> 665.43332 934.85803 0.00000 388.23391 289.21403 DYNA EXTERN> -1845.86511 -3694.77749 0.00000 -2544.50621 0.00000 DYNA PRESS> 0.00000 -1352.57591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 89200 178.40000 -3753.00690 2054.40261 -5807.40951 301.09871 DYNA PROP> 21.14381 -3735.82638 2111.49419 17.18052 2028.86386 DYNA INTERN> 665.43332 934.85803 0.00000 388.23391 289.21403 DYNA EXTERN> -1845.86511 -3694.77749 0.00000 -2544.50621 0.00000 DYNA PRESS> 0.00000 -1352.57591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89200 UPDECI: Nonbond update at step 89220 UPDECI: Nonbond update at step 89240 UPDECI: Nonbond update at step 89260 UPDECI: Nonbond update at step 89280 DYNA> 89300 178.60000 -3749.92256 2018.31169 -5768.23426 295.80913 DYNA PROP> 21.58065 -3732.65139 2078.36569 17.27117 2686.10907 DYNA INTERN> 696.92263 978.46310 0.00000 356.16322 293.36952 DYNA EXTERN> -1868.61408 -3673.99763 0.00000 -2550.54102 0.00000 DYNA PRESS> 0.00000 -1790.73938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89300 UPDECI: Nonbond update at step 89320 UPDECI: Nonbond update at step 89340 UPDECI: Nonbond update at step 89360 UPDECI: Nonbond update at step 89380 DYNA> 89400 178.80000 -3752.78806 2042.57583 -5795.36388 299.36535 DYNA PROP> 21.26128 -3733.50254 2101.14165 19.28552 1098.45153 DYNA INTERN> 669.02751 947.28123 0.00000 381.19079 287.68805 DYNA EXTERN> -1830.29803 -3700.87111 0.00000 -2549.38232 0.00000 DYNA PRESS> 0.00000 -732.30102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 89400 178.80000 -3752.78806 2042.57583 -5795.36388 299.36535 DYNA PROP> 21.26128 -3735.68697 2101.14165 17.10109 1098.45153 DYNA INTERN> 669.02751 947.28123 0.00000 381.19079 287.68805 DYNA EXTERN> -1830.29803 -3700.87111 0.00000 -2549.38232 0.00000 DYNA PRESS> 0.00000 -732.30102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89400 UPDECI: Nonbond update at step 89420 UPDECI: Nonbond update at step 89440 UPDECI: Nonbond update at step 89460 UPDECI: Nonbond update at step 89480 DYNA> 89500 179.00000 -3753.18229 2003.29412 -5756.47641 293.60811 DYNA PROP> 21.35823 -3733.58273 2061.70011 19.59956 2258.97291 DYNA INTERN> 676.79268 963.64784 0.00000 392.68082 297.75663 DYNA EXTERN> -1819.34169 -3712.73696 0.00000 -2555.27572 0.00000 DYNA PRESS> 0.00000 -1505.98194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89500 UPDECI: Nonbond update at step 89520 UPDECI: Nonbond update at step 89540 UPDECI: Nonbond update at step 89560 UPDECI: Nonbond update at step 89580 DYNA> 89600 179.20000 -3754.42613 2043.09440 -5797.52054 299.44135 DYNA PROP> 21.36023 -3734.48340 2100.75265 19.94273 739.66963 DYNA INTERN> 693.94402 960.85786 0.00000 358.12049 298.99103 DYNA EXTERN> -1830.56247 -3719.24331 0.00000 -2559.62816 0.00000 DYNA PRESS> 0.00000 -493.11308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 89600 179.20000 -3754.42613 2043.09440 -5797.52054 299.44135 DYNA PROP> 21.36023 -3736.14233 2100.75265 18.28381 739.66963 DYNA INTERN> 693.94402 960.85786 0.00000 358.12049 298.99103 DYNA EXTERN> -1830.56247 -3719.24331 0.00000 -2559.62816 0.00000 DYNA PRESS> 0.00000 -493.11308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89600 UPDECI: Nonbond update at step 89620 UPDECI: Nonbond update at step 89640 UPDECI: Nonbond update at step 89660 UPDECI: Nonbond update at step 89680 DYNA> 89700 179.40000 -3754.21229 2045.30847 -5799.52076 299.76585 DYNA PROP> 21.32536 -3734.77531 2103.59643 19.43698 1850.13790 DYNA INTERN> 666.03543 981.23586 0.00000 352.81966 291.18446 DYNA EXTERN> -1840.98344 -3683.31721 0.00000 -2566.49553 0.00000 DYNA PRESS> 0.00000 -1233.42526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89700 UPDECI: Nonbond update at step 89720 UPDECI: Nonbond update at step 89740 UPDECI: Nonbond update at step 89760 UPDECI: Nonbond update at step 89780 DYNA> 89800 179.60000 -3757.39772 2071.03367 -5828.43139 303.53620 DYNA PROP> 20.81401 -3734.53743 2126.65416 22.86030 2782.33209 DYNA INTERN> 651.39608 948.35683 0.00000 357.07067 284.09011 DYNA EXTERN> -1815.58608 -3693.86318 0.00000 -2559.89583 0.00000 DYNA PRESS> 0.00000 -1854.88806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 89800 179.60000 -3757.39772 2071.03367 -5828.43139 303.53620 DYNA PROP> 20.81401 -3743.46271 2126.65416 13.93502 2782.33209 DYNA INTERN> 651.39608 948.35683 0.00000 357.07067 284.09011 DYNA EXTERN> -1815.58608 -3693.86318 0.00000 -2559.89583 0.00000 DYNA PRESS> 0.00000 -1854.88806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89800 UPDECI: Nonbond update at step 89820 UPDECI: Nonbond update at step 89840 UPDECI: Nonbond update at step 89860 UPDECI: Nonbond update at step 89880 DYNA> 89900 179.80000 -3752.95938 2024.97724 -5777.93662 296.78605 DYNA PROP> 21.46127 -3734.31542 2083.83796 18.64397 1972.12753 DYNA INTERN> 679.77153 904.31079 0.00000 374.48251 297.87983 DYNA EXTERN> -1813.25999 -3647.69310 0.00000 -2573.42819 0.00000 DYNA PRESS> 0.00000 -1314.75169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 89900 UPDECI: Nonbond update at step 89920 UPDECI: Nonbond update at step 89940 UPDECI: Nonbond update at step 89960 UPDECI: Nonbond update at step 89980 DYNA> 90000 180.00000 -3752.47515 2014.43793 -5766.91309 295.24138 DYNA PROP> 21.13870 -3733.34485 2072.60153 19.13030 2828.62533 DYNA INTERN> 661.70543 955.35185 0.00000 396.05406 306.40043 DYNA EXTERN> -1869.97252 -3652.77291 0.00000 -2563.67944 0.00000 DYNA PRESS> 0.00000 -1885.75022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 180.00000 -3753.17369 2038.15215 -5791.32584 298.71700 AVER PROP> 21.27266 -3733.77437 2096.36419 19.39932 2151.72618 AVER INTERN> 671.34915 946.79344 0.00000 373.47664 300.59598 AVER EXTERN> -1840.23928 -3687.44222 0.00000 -2555.85954 0.00000 AVER PRESS> 0.00000 -1434.48412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 180.00000 1.41849 25.56441 26.28503 3.74679 FLUC PROP> 0.23240 0.83823 24.95055 1.21697 690.22005 FLUC INTERN> 18.40634 23.01190 0.00000 13.79525 11.47913 FLUC EXTERN> 19.19769 20.40007 0.00000 10.94420 0.00000 FLUC PRESS> 0.00000 460.14670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.32598328E-03 -1.32598328E-03 E AT STEP 0 : -3733.1107 -3733.1107 CORR. COEFFICIENT : -0.45665188 -0.45665188 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 90000 180.00000 -3752.47515 2014.43793 -5766.91309 295.24138 DYNA PROP> 21.13870 -3742.38087 2072.60153 10.09428 2828.62533 DYNA INTERN> 661.70543 955.35185 0.00000 396.05406 306.40043 DYNA EXTERN> -1869.97252 -3652.77291 0.00000 -2563.67944 0.00000 DYNA PRESS> 0.00000 -1885.75022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90000 UPDECI: Nonbond update at step 90020 UPDECI: Nonbond update at step 90040 UPDECI: Nonbond update at step 90060 UPDECI: Nonbond update at step 90080 DYNA> 90100 180.20000 -3748.65642 2005.30117 -5753.95759 293.90227 DYNA PROP> 21.61596 -3732.05725 2065.49620 16.59917 3030.30502 DYNA INTERN> 698.00355 939.33079 0.00000 383.36187 303.28474 DYNA EXTERN> -1852.01414 -3679.69210 0.00000 -2546.23230 0.00000 DYNA PRESS> 0.00000 -2020.20334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90100 UPDECI: Nonbond update at step 90120 UPDECI: Nonbond update at step 90140 UPDECI: Nonbond update at step 90160 UPDECI: Nonbond update at step 90180 DYNA> 90200 180.40000 -3751.47024 2033.99820 -5785.46845 298.10819 DYNA PROP> 20.87536 -3730.89949 2090.76555 20.57075 857.45946 DYNA INTERN> 642.53491 958.79452 0.00000 366.36633 297.39728 DYNA EXTERN> -1847.07629 -3669.29515 0.00000 -2534.19005 0.00000 DYNA PRESS> 0.00000 -571.63964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 90200 180.40000 -3751.47024 2033.99820 -5785.46845 298.10819 DYNA PROP> 20.87536 -3726.65793 2090.76555 24.81231 857.45946 DYNA INTERN> 642.53491 958.79452 0.00000 366.36633 297.39728 DYNA EXTERN> -1847.07629 -3669.29515 0.00000 -2534.19005 0.00000 DYNA PRESS> 0.00000 -571.63964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90200 UPDECI: Nonbond update at step 90220 UPDECI: Nonbond update at step 90240 UPDECI: Nonbond update at step 90260 UPDECI: Nonbond update at step 90280 DYNA> 90300 180.60000 -3747.69417 2047.71088 -5795.40505 300.11795 DYNA PROP> 21.48949 -3730.72994 2107.97770 16.96423 1703.67167 DYNA INTERN> 704.26276 910.14023 0.00000 367.32365 297.65218 DYNA EXTERN> -1873.21598 -3670.62332 0.00000 -2530.94458 0.00000 DYNA PRESS> 0.00000 -1135.78111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90300 UPDECI: Nonbond update at step 90320 UPDECI: Nonbond update at step 90340 UPDECI: Nonbond update at step 90360 UPDECI: Nonbond update at step 90380 DYNA> 90400 180.80000 -3750.00140 2043.74517 -5793.74656 299.53673 DYNA PROP> 21.27889 -3731.60694 2102.24008 18.39446 1648.60308 DYNA INTERN> 672.59287 970.02911 0.00000 366.44788 302.81882 DYNA EXTERN> -1879.27527 -3691.07001 0.00000 -2535.28995 0.00000 DYNA PRESS> 0.00000 -1099.06872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 90400 180.80000 -3750.00140 2043.74517 -5793.74656 299.53673 DYNA PROP> 21.27889 -3732.01202 2102.24008 17.98938 1648.60308 DYNA INTERN> 672.59287 970.02911 0.00000 366.44788 302.81882 DYNA EXTERN> -1879.27527 -3691.07001 0.00000 -2535.28995 0.00000 DYNA PRESS> 0.00000 -1099.06872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90400 UPDECI: Nonbond update at step 90420 UPDECI: Nonbond update at step 90440 UPDECI: Nonbond update at step 90460 UPDECI: Nonbond update at step 90480 DYNA> 90500 181.00000 -3750.89074 2026.03020 -5776.92094 296.94037 DYNA PROP> 21.11439 -3731.49175 2083.88342 19.39899 3113.59742 DYNA INTERN> 691.64831 941.46597 0.00000 360.26330 291.67751 DYNA EXTERN> -1838.92656 -3691.06572 0.00000 -2531.98376 0.00000 DYNA PRESS> 0.00000 -2075.73161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90500 UPDECI: Nonbond update at step 90520 UPDECI: Nonbond update at step 90540 UPDECI: Nonbond update at step 90560 UPDECI: Nonbond update at step 90580 DYNA> 90600 181.20000 -3750.96824 2050.72033 -5801.68857 300.55903 DYNA PROP> 21.18014 -3731.09053 2108.26693 19.87771 1086.70528 DYNA INTERN> 652.62334 957.55210 0.00000 375.76776 283.57520 DYNA EXTERN> -1854.92146 -3673.51335 0.00000 -2542.77217 0.00000 DYNA PRESS> 0.00000 -724.47019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 90600 181.20000 -3750.96824 2050.72033 -5801.68857 300.55903 DYNA PROP> 21.18014 -3733.04724 2108.26693 17.92101 1086.70528 DYNA INTERN> 652.62334 957.55210 0.00000 375.76776 283.57520 DYNA EXTERN> -1854.92146 -3673.51335 0.00000 -2542.77217 0.00000 DYNA PRESS> 0.00000 -724.47019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90600 UPDECI: Nonbond update at step 90620 UPDECI: Nonbond update at step 90640 UPDECI: Nonbond update at step 90660 UPDECI: Nonbond update at step 90680 DYNA> 90700 181.40000 -3748.24457 2046.14825 -5794.39282 299.88893 DYNA PROP> 21.38905 -3730.69485 2105.45757 17.54972 1939.29106 DYNA INTERN> 674.83976 933.90368 0.00000 357.90530 305.84047 DYNA EXTERN> -1871.09180 -3644.73122 0.00000 -2551.05901 0.00000 DYNA PRESS> 0.00000 -1292.86071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90700 UPDECI: Nonbond update at step 90720 UPDECI: Nonbond update at step 90740 UPDECI: Nonbond update at step 90760 UPDECI: Nonbond update at step 90780 DYNA> 90800 181.60000 -3748.63009 2041.89795 -5790.52804 299.26599 DYNA PROP> 21.09747 -3729.22609 2098.80201 19.40400 1774.74110 DYNA INTERN> 674.03399 936.96592 0.00000 351.70677 306.95311 DYNA EXTERN> -1858.12301 -3670.86934 0.00000 -2531.19548 0.00000 DYNA PRESS> 0.00000 -1183.16073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 90800 181.60000 -3748.63009 2041.89795 -5790.52804 299.26599 DYNA PROP> 21.09747 -3725.17317 2098.80201 23.45693 1774.74110 DYNA INTERN> 674.03399 936.96592 0.00000 351.70677 306.95311 DYNA EXTERN> -1858.12301 -3670.86934 0.00000 -2531.19548 0.00000 DYNA PRESS> 0.00000 -1183.16073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90800 UPDECI: Nonbond update at step 90820 UPDECI: Nonbond update at step 90840 UPDECI: Nonbond update at step 90860 UPDECI: Nonbond update at step 90880 DYNA> 90900 181.80000 -3747.04054 2020.15199 -5767.19253 296.07885 DYNA PROP> 21.29777 -3729.67571 2077.87704 17.36483 1352.94968 DYNA INTERN> 661.36351 938.92633 0.00000 367.79371 312.92130 DYNA EXTERN> -1836.84298 -3671.01296 0.00000 -2540.34145 0.00000 DYNA PRESS> 0.00000 -901.96645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90900 UPDECI: Nonbond update at step 90920 UPDECI: Nonbond update at step 90940 UPDECI: Nonbond update at step 90960 UPDECI: Nonbond update at step 90980 DYNA> 91000 182.00000 -3747.99042 2027.81913 -5775.80955 297.20256 DYNA PROP> 21.19996 -3730.10362 2085.10548 17.88680 2948.86508 DYNA INTERN> 671.05154 932.11985 0.00000 402.11806 302.91824 DYNA EXTERN> -1854.15810 -3682.67767 0.00000 -2547.18147 0.00000 DYNA PRESS> 0.00000 -1965.91005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 182.00000 -3749.99186 2040.05979 -5790.05165 298.99659 AVER PROP> 21.15668 -3730.77925 2097.69118 19.21261 2007.99178 AVER INTERN> 664.60333 937.23850 0.00000 372.45585 305.88314 AVER EXTERN> -1853.99549 -3676.31321 0.00000 -2539.92378 0.00000 AVER PRESS> 0.00000 -1338.66119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 182.00000 1.63182 25.55513 26.15557 3.74543 FLUC PROP> 0.25862 0.99331 24.78037 1.28820 866.02562 FLUC INTERN> 18.91783 20.47491 0.00000 14.47415 12.79930 FLUC EXTERN> 16.69376 14.36130 0.00000 8.45233 0.00000 FLUC PRESS> 0.00000 577.35042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.82633089E-03 2.82633089E-03 E AT STEP 0 : -3732.1938 -3732.1938 CORR. COEFFICIENT : 0.82138712 0.82138712 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 91000 182.00000 -3747.99042 2027.81913 -5775.80955 297.20256 DYNA PROP> 21.19996 -3728.12938 2085.10548 19.86104 2948.86508 DYNA INTERN> 671.05154 932.11985 0.00000 402.11806 302.91824 DYNA EXTERN> -1854.15810 -3682.67767 0.00000 -2547.18147 0.00000 DYNA PRESS> 0.00000 -1965.91005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91000 UPDECI: Nonbond update at step 91020 UPDECI: Nonbond update at step 91040 UPDECI: Nonbond update at step 91060 UPDECI: Nonbond update at step 91080 DYNA> 91100 182.20000 -3750.46604 2061.99185 -5812.45788 302.21101 DYNA PROP> 20.87934 -3731.34638 2118.38604 19.11966 1667.14358 DYNA INTERN> 644.01853 969.41550 0.00000 367.59449 294.80019 DYNA EXTERN> -1839.25247 -3695.72381 0.00000 -2553.31032 0.00000 DYNA PRESS> 0.00000 -1111.42905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91100 UPDECI: Nonbond update at step 91120 UPDECI: Nonbond update at step 91140 UPDECI: Nonbond update at step 91160 UPDECI: Nonbond update at step 91180 DYNA> 91200 182.40000 -3751.61217 2039.96900 -5791.58117 298.98328 DYNA PROP> 20.81764 -3731.25237 2095.73384 20.35981 1576.00792 DYNA INTERN> 657.13291 953.62596 0.00000 397.58075 305.76611 DYNA EXTERN> -1854.46463 -3688.34468 0.00000 -2562.87759 0.00000 DYNA PRESS> 0.00000 -1050.67194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 91200 182.40000 -3751.61217 2039.96900 -5791.58117 298.98328 DYNA PROP> 20.81764 -3731.63895 2095.73384 19.97322 1576.00792 DYNA INTERN> 657.13291 953.62596 0.00000 397.58075 305.76611 DYNA EXTERN> -1854.46463 -3688.34468 0.00000 -2562.87759 0.00000 DYNA PRESS> 0.00000 -1050.67194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91200 UPDECI: Nonbond update at step 91220 UPDECI: Nonbond update at step 91240 UPDECI: Nonbond update at step 91260 UPDECI: Nonbond update at step 91280 DYNA> 91300 182.60000 -3749.98451 2012.26677 -5762.25129 294.92317 DYNA PROP> 21.66813 -3732.67923 2071.57158 17.30528 3007.86229 DYNA INTERN> 695.27627 957.44033 0.00000 376.52792 288.64600 DYNA EXTERN> -1835.86286 -3676.36409 0.00000 -2567.91486 0.00000 DYNA PRESS> 0.00000 -2005.24153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91300 UPDECI: Nonbond update at step 91320 UPDECI: Nonbond update at step 91340 UPDECI: Nonbond update at step 91360 UPDECI: Nonbond update at step 91380 DYNA> 91400 182.80000 -3751.62294 2019.20866 -5770.83160 295.94059 DYNA PROP> 21.15988 -3732.84010 2077.39314 18.78284 1764.50484 DYNA INTERN> 653.97527 954.71762 0.00000 390.90693 314.72140 DYNA EXTERN> -1842.14173 -3661.44929 0.00000 -2581.56180 0.00000 DYNA PRESS> 0.00000 -1176.33656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 91400 182.80000 -3751.62294 2019.20866 -5770.83160 295.94059 DYNA PROP> 21.15988 -3736.11285 2077.39314 15.51010 1764.50484 DYNA INTERN> 653.97527 954.71762 0.00000 390.90693 314.72140 DYNA EXTERN> -1842.14173 -3661.44929 0.00000 -2581.56180 0.00000 DYNA PRESS> 0.00000 -1176.33656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91400 UPDECI: Nonbond update at step 91420 UPDECI: Nonbond update at step 91440 UPDECI: Nonbond update at step 91460 UPDECI: Nonbond update at step 91480 DYNA> 91500 183.00000 -3752.69951 2057.28852 -5809.98802 301.52168 DYNA PROP> 20.99803 -3731.19364 2113.46204 21.50587 1782.36977 DYNA INTERN> 661.49491 875.43032 0.00000 389.08144 316.11262 DYNA EXTERN> -1814.64631 -3668.43697 0.00000 -2569.02404 0.00000 DYNA PRESS> 0.00000 -1188.24651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91500 UPDECI: Nonbond update at step 91520 UPDECI: Nonbond update at step 91540 UPDECI: Nonbond update at step 91560 UPDECI: Nonbond update at step 91580 DYNA> 91600 183.20000 -3750.32186 2001.51678 -5751.83863 293.34762 DYNA PROP> 21.17112 -3731.36841 2059.55470 18.95345 929.11090 DYNA INTERN> 655.50535 976.05094 0.00000 400.44721 315.74598 DYNA EXTERN> -1857.22370 -3681.74865 0.00000 -2560.61577 0.00000 DYNA PRESS> 0.00000 -619.40727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 91600 183.20000 -3750.32186 2001.51678 -5751.83863 293.34762 DYNA PROP> 21.17112 -3732.63860 2059.55470 17.68326 929.11090 DYNA INTERN> 655.50535 976.05094 0.00000 400.44721 315.74598 DYNA EXTERN> -1857.22370 -3681.74865 0.00000 -2560.61577 0.00000 DYNA PRESS> 0.00000 -619.40727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91600 UPDECI: Nonbond update at step 91620 UPDECI: Nonbond update at step 91640 UPDECI: Nonbond update at step 91660 UPDECI: Nonbond update at step 91680 DYNA> 91700 183.40000 -3749.38864 2026.09728 -5775.48592 296.95021 DYNA PROP> 21.07579 -3730.52438 2084.21249 18.86426 1105.82544 DYNA INTERN> 654.51439 946.30138 0.00000 378.76372 302.58683 DYNA EXTERN> -1852.92310 -3655.39718 0.00000 -2549.33196 0.00000 DYNA PRESS> 0.00000 -737.21696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91700 UPDECI: Nonbond update at step 91720 UPDECI: Nonbond update at step 91740 UPDECI: Nonbond update at step 91760 UPDECI: Nonbond update at step 91780 DYNA> 91800 183.60000 -3751.02187 2033.45974 -5784.48161 298.02927 DYNA PROP> 20.87564 -3729.52865 2089.70492 21.49322 3229.75697 DYNA INTERN> 647.35929 959.59818 0.00000 384.00451 290.35436 DYNA EXTERN> -1843.02836 -3684.62484 0.00000 -2538.14475 0.00000 DYNA PRESS> 0.00000 -2153.17131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 91800 183.60000 -3751.02187 2033.45974 -5784.48161 298.02927 DYNA PROP> 20.87564 -3728.11430 2089.70492 22.90757 3229.75697 DYNA INTERN> 647.35929 959.59818 0.00000 384.00451 290.35436 DYNA EXTERN> -1843.02836 -3684.62484 0.00000 -2538.14475 0.00000 DYNA PRESS> 0.00000 -2153.17131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91800 UPDECI: Nonbond update at step 91820 UPDECI: Nonbond update at step 91840 UPDECI: Nonbond update at step 91860 UPDECI: Nonbond update at step 91880 DYNA> 91900 183.80000 -3747.19823 1998.49893 -5745.69716 292.90532 DYNA PROP> 21.60770 -3729.81695 2058.83379 17.38128 2132.89571 DYNA INTERN> 665.53206 969.19926 0.00000 395.27021 315.46024 DYNA EXTERN> -1865.70586 -3686.96508 0.00000 -2538.48799 0.00000 DYNA PRESS> 0.00000 -1421.93047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 91900 UPDECI: Nonbond update at step 91920 UPDECI: Nonbond update at step 91940 UPDECI: Nonbond update at step 91960 UPDECI: Nonbond update at step 91980 DYNA> 92000 184.00000 -3748.94452 2027.26315 -5776.20767 297.12108 DYNA PROP> 21.45743 -3730.06482 2086.24937 18.87970 -34.58835 DYNA INTERN> 659.14526 904.33958 0.00000 409.86308 317.17091 DYNA EXTERN> -1844.04841 -3698.65849 0.00000 -2524.01960 0.00000 DYNA PRESS> 0.00000 23.05890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 184.00000 -3750.35024 2033.82587 -5784.17612 298.08293 AVER PROP> 21.15006 -3731.11498 2091.54073 19.23526 2124.67246 AVER INTERN> 663.61054 943.36005 0.00000 384.97741 303.33736 AVER EXTERN> -1843.46047 -3679.86915 0.00000 -2556.13186 0.00000 AVER PRESS> 0.00000 -1416.44830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 184.00000 1.40703 25.06408 25.63491 3.67346 FLUC PROP> 0.23507 0.98472 24.44114 1.15700 801.02535 FLUC INTERN> 17.99419 22.66674 0.00000 10.98607 13.32818 FLUC EXTERN> 20.63361 17.85956 0.00000 13.89533 0.00000 FLUC PRESS> 0.00000 534.01690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.01860928E-03 2.01860928E-03 E AT STEP 0 : -3732.1253 -3732.1253 CORR. COEFFICIENT : 0.59176307 0.59176307 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 92000 184.00000 -3748.94452 2027.26315 -5776.20767 297.12108 DYNA PROP> 21.45743 -3736.84153 2086.24937 12.10299 -34.58835 DYNA INTERN> 659.14526 904.33958 0.00000 409.86308 317.17091 DYNA EXTERN> -1844.04841 -3698.65849 0.00000 -2524.01960 0.00000 DYNA PRESS> 0.00000 23.05890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92000 UPDECI: Nonbond update at step 92020 UPDECI: Nonbond update at step 92040 UPDECI: Nonbond update at step 92060 UPDECI: Nonbond update at step 92080 DYNA> 92100 184.20000 -3750.03260 2046.36880 -5796.40140 299.92125 DYNA PROP> 21.31171 -3729.89554 2104.61133 20.13706 2483.86605 DYNA INTERN> 669.65103 918.52061 0.00000 371.47138 314.71345 DYNA EXTERN> -1843.74880 -3679.13696 0.00000 -2547.87211 0.00000 DYNA PRESS> 0.00000 -1655.91070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92100 UPDECI: Nonbond update at step 92120 UPDECI: Nonbond update at step 92140 UPDECI: Nonbond update at step 92160 UPDECI: Nonbond update at step 92180 DYNA> 92200 184.40000 -3751.19801 2032.52417 -5783.72218 297.89215 DYNA PROP> 21.17327 -3730.20499 2090.58286 20.99302 2104.01707 DYNA INTERN> 653.09824 940.51255 0.00000 377.47648 333.17163 DYNA EXTERN> -1839.22947 -3691.19351 0.00000 -2557.55810 0.00000 DYNA PRESS> 0.00000 -1402.67804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 92200 184.40000 -3751.19801 2032.52417 -5783.72218 297.89215 DYNA PROP> 21.17327 -3730.03661 2090.58286 21.16140 2104.01707 DYNA INTERN> 653.09824 940.51255 0.00000 377.47648 333.17163 DYNA EXTERN> -1839.22947 -3691.19351 0.00000 -2557.55810 0.00000 DYNA PRESS> 0.00000 -1402.67804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92200 UPDECI: Nonbond update at step 92220 UPDECI: Nonbond update at step 92240 UPDECI: Nonbond update at step 92260 UPDECI: Nonbond update at step 92280 DYNA> 92300 184.60000 -3752.57810 2089.03848 -5841.61658 306.17504 DYNA PROP> 21.00743 -3730.36129 2145.57736 22.21681 2210.70066 DYNA INTERN> 650.61829 934.44670 0.00000 379.05804 295.35548 DYNA EXTERN> -1845.77526 -3683.96683 0.00000 -2571.35302 0.00000 DYNA PRESS> 0.00000 -1473.80044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92300 UPDECI: Nonbond update at step 92320 UPDECI: Nonbond update at step 92340 UPDECI: Nonbond update at step 92360 UPDECI: Nonbond update at step 92380 DYNA> 92400 184.80000 -3749.98225 2029.85088 -5779.83314 297.50034 DYNA PROP> 21.39061 -3731.28951 2089.08711 18.69274 2117.64089 DYNA INTERN> 678.97242 884.91705 0.00000 414.50662 304.80503 DYNA EXTERN> -1834.41735 -3659.68608 0.00000 -2568.93082 0.00000 DYNA PRESS> 0.00000 -1411.76059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 92400 184.80000 -3749.98225 2029.85088 -5779.83314 297.50034 DYNA PROP> 21.39061 -3734.81448 2089.08711 15.16778 2117.64089 DYNA INTERN> 678.97242 884.91705 0.00000 414.50662 304.80503 DYNA EXTERN> -1834.41735 -3659.68608 0.00000 -2568.93082 0.00000 DYNA PRESS> 0.00000 -1411.76059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92400 UPDECI: Nonbond update at step 92420 UPDECI: Nonbond update at step 92440 UPDECI: Nonbond update at step 92460 UPDECI: Nonbond update at step 92480 DYNA> 92500 185.00000 -3750.46791 1982.32331 -5732.79122 290.53458 DYNA PROP> 21.58353 -3732.10696 2042.07446 18.36095 1662.12609 DYNA INTERN> 663.31527 961.70018 0.00000 393.24600 326.54574 DYNA EXTERN> -1844.26502 -3670.49611 0.00000 -2562.83728 0.00000 DYNA PRESS> 0.00000 -1108.08406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92500 UPDECI: Nonbond update at step 92520 UPDECI: Nonbond update at step 92540 UPDECI: Nonbond update at step 92560 UPDECI: Nonbond update at step 92580 DYNA> 92600 185.20000 -3750.08341 2003.35602 -5753.43943 293.61719 DYNA PROP> 21.36526 -3731.72787 2062.86391 18.35554 1416.70248 DYNA INTERN> 653.52571 941.59168 0.00000 413.27605 308.51249 DYNA EXTERN> -1813.49207 -3691.99576 0.00000 -2564.85753 0.00000 DYNA PRESS> 0.00000 -944.46832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 92600 185.20000 -3750.08341 2003.35602 -5753.43943 293.61719 DYNA PROP> 21.36526 -3730.03031 2062.86391 20.05309 1416.70248 DYNA INTERN> 653.52571 941.59168 0.00000 413.27605 308.51249 DYNA EXTERN> -1813.49207 -3691.99576 0.00000 -2564.85753 0.00000 DYNA PRESS> 0.00000 -944.46832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92600 UPDECI: Nonbond update at step 92620 UPDECI: Nonbond update at step 92640 UPDECI: Nonbond update at step 92660 UPDECI: Nonbond update at step 92680 DYNA> 92700 185.40000 -3751.08681 2006.70270 -5757.78951 294.10768 DYNA PROP> 21.04689 -3731.92506 2064.44781 19.16175 2666.70302 DYNA INTERN> 676.94544 925.93523 0.00000 381.81822 320.75353 DYNA EXTERN> -1833.62546 -3665.49490 0.00000 -2564.12156 0.00000 DYNA PRESS> 0.00000 -1777.80201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92700 UPDECI: Nonbond update at step 92720 UPDECI: Nonbond update at step 92740 UPDECI: Nonbond update at step 92760 UPDECI: Nonbond update at step 92780 DYNA> 92800 185.60000 -3752.82178 2083.64267 -5836.46446 305.38421 DYNA PROP> 20.76972 -3731.15934 2139.20063 21.66244 2583.51862 DYNA INTERN> 651.92042 933.01888 0.00000 373.52357 301.79854 DYNA EXTERN> -1837.49151 -3696.23198 0.00000 -2563.00236 0.00000 DYNA PRESS> 0.00000 -1722.34575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 92800 185.60000 -3752.82178 2083.64267 -5836.46446 305.38421 DYNA PROP> 20.76972 -3732.98531 2139.20063 19.83647 2583.51862 DYNA INTERN> 651.92042 933.01888 0.00000 373.52357 301.79854 DYNA EXTERN> -1837.49151 -3696.23198 0.00000 -2563.00236 0.00000 DYNA PRESS> 0.00000 -1722.34575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92800 UPDECI: Nonbond update at step 92820 UPDECI: Nonbond update at step 92840 UPDECI: Nonbond update at step 92860 UPDECI: Nonbond update at step 92880 DYNA> 92900 185.80000 -3752.75902 2100.98069 -5853.73971 307.92532 DYNA PROP> 20.40891 -3730.29287 2155.77262 22.46615 2102.19678 DYNA INTERN> 610.03028 954.79761 0.00000 383.01696 288.78966 DYNA EXTERN> -1855.53631 -3684.11487 0.00000 -2550.72304 0.00000 DYNA PRESS> 0.00000 -1401.46452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 92900 UPDECI: Nonbond update at step 92920 UPDECI: Nonbond update at step 92940 UPDECI: Nonbond update at step 92960 UPDECI: Nonbond update at step 92980 DYNA> 93000 186.00000 -3750.10992 2052.75294 -5802.86286 300.85693 DYNA PROP> 21.11522 -3730.26193 2110.03738 19.84800 2514.17557 DYNA INTERN> 689.44945 929.85542 0.00000 372.28306 281.25194 DYNA EXTERN> -1823.23009 -3709.97904 0.00000 -2542.49360 0.00000 DYNA PRESS> 0.00000 -1676.11705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 186.00000 -3750.35757 2035.33647 -5785.69404 298.30433 AVER PROP> 21.22552 -3730.89217 2093.72150 19.46540 2127.30029 AVER INTERN> 666.32396 941.29278 0.00000 385.49743 303.78322 AVER EXTERN> -1838.67866 -3685.21256 0.00000 -2558.70021 0.00000 AVER PRESS> 0.00000 -1418.20019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 186.00000 1.30201 26.14604 26.72400 3.83203 FLUC PROP> 0.25424 0.71332 25.47786 1.24748 685.03920 FLUC INTERN> 18.53115 20.37570 0.00000 12.73657 11.20546 FLUC EXTERN> 17.26160 17.60841 0.00000 10.99254 0.00000 FLUC PRESS> 0.00000 456.69280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.20713273E-03 -1.20713273E-03 E AT STEP 0 : -3730.2880 -3730.2880 CORR. COEFFICIENT : -0.48851555 -0.48851555 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 93000 186.00000 -3750.10992 2052.75294 -5802.86286 300.85693 DYNA PROP> 21.11522 -3730.27811 2110.03738 19.83182 2514.17557 DYNA INTERN> 689.44945 929.85542 0.00000 372.28306 281.25194 DYNA EXTERN> -1823.23009 -3709.97904 0.00000 -2542.49360 0.00000 DYNA PRESS> 0.00000 -1676.11705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93000 UPDECI: Nonbond update at step 93020 UPDECI: Nonbond update at step 93040 UPDECI: Nonbond update at step 93060 UPDECI: Nonbond update at step 93080 DYNA> 93100 186.20000 -3750.45856 2024.36937 -5774.82793 296.69696 DYNA PROP> 20.96556 -3730.48140 2081.80826 19.97716 2700.10640 DYNA INTERN> 657.97640 940.26580 0.00000 417.41864 314.99386 DYNA EXTERN> -1870.19956 -3687.57118 0.00000 -2547.71189 0.00000 DYNA PRESS> 0.00000 -1800.07093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93100 UPDECI: Nonbond update at step 93120 UPDECI: Nonbond update at step 93140 UPDECI: Nonbond update at step 93160 UPDECI: Nonbond update at step 93180 DYNA> 93200 186.40000 -3748.23598 2056.47958 -5804.71555 301.40312 DYNA PROP> 21.26455 -3730.41283 2115.53440 17.82315 1776.61549 DYNA INTERN> 685.95471 914.20769 0.00000 380.81663 298.86321 DYNA EXTERN> -1847.40462 -3687.86659 0.00000 -2549.28659 0.00000 DYNA PRESS> 0.00000 -1184.41032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 93200 186.40000 -3748.23598 2056.47958 -5804.71555 301.40312 DYNA PROP> 21.26455 -3721.42789 2115.53440 26.80809 1776.61549 DYNA INTERN> 685.95471 914.20769 0.00000 380.81663 298.86321 DYNA EXTERN> -1847.40462 -3687.86659 0.00000 -2549.28659 0.00000 DYNA PRESS> 0.00000 -1184.41032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93200 UPDECI: Nonbond update at step 93220 UPDECI: Nonbond update at step 93240 UPDECI: Nonbond update at step 93260 UPDECI: Nonbond update at step 93280 DYNA> 93300 186.60000 -3748.49509 2043.91259 -5792.40769 299.56127 DYNA PROP> 21.33058 -3729.84921 2102.44440 18.64588 2115.19234 DYNA INTERN> 679.73296 951.68023 0.00000 391.09276 273.13370 DYNA EXTERN> -1829.22194 -3710.49588 0.00000 -2548.32952 0.00000 DYNA PRESS> 0.00000 -1410.12823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93300 UPDECI: Nonbond update at step 93320 UPDECI: Nonbond update at step 93340 UPDECI: Nonbond update at step 93360 UPDECI: Nonbond update at step 93380 DYNA> 93400 186.80000 -3748.84833 2041.65660 -5790.50493 299.23062 DYNA PROP> 21.11206 -3729.62743 2099.57883 19.22090 1159.27635 DYNA INTERN> 653.46759 926.33102 0.00000 377.00382 312.13183 DYNA EXTERN> -1835.38866 -3671.17281 0.00000 -2552.87772 0.00000 DYNA PRESS> 0.00000 -772.85090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 93400 186.80000 -3748.84833 2041.65660 -5790.50493 299.23062 DYNA PROP> 21.11206 -3724.24901 2099.57883 24.59932 1159.27635 DYNA INTERN> 653.46759 926.33102 0.00000 377.00382 312.13183 DYNA EXTERN> -1835.38866 -3671.17281 0.00000 -2552.87772 0.00000 DYNA PRESS> 0.00000 -772.85090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93400 UPDECI: Nonbond update at step 93420 UPDECI: Nonbond update at step 93440 UPDECI: Nonbond update at step 93460 UPDECI: Nonbond update at step 93480 DYNA> 93500 187.00000 -3750.74287 2036.70639 -5787.44926 298.50511 DYNA PROP> 20.93460 -3729.90122 2093.07906 20.84164 1171.11075 DYNA INTERN> 640.88850 938.92575 0.00000 396.03239 310.09603 DYNA EXTERN> -1848.31425 -3667.56023 0.00000 -2557.51745 0.00000 DYNA PRESS> 0.00000 -780.74050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93500 UPDECI: Nonbond update at step 93520 UPDECI: Nonbond update at step 93540 UPDECI: Nonbond update at step 93560 UPDECI: Nonbond update at step 93580 DYNA> 93600 187.20000 -3748.09104 2030.33953 -5778.43057 297.57196 DYNA PROP> 21.26540 -3729.15815 2088.60488 18.93289 2316.53788 DYNA INTERN> 661.93051 935.31226 0.00000 378.36325 312.24973 DYNA EXTERN> -1826.19893 -3678.89484 0.00000 -2561.19255 0.00000 DYNA PRESS> 0.00000 -1544.35859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 93600 187.20000 -3748.09104 2030.33953 -5778.43057 297.57196 DYNA PROP> 21.26540 -3728.19314 2088.60488 19.89789 2316.53788 DYNA INTERN> 661.93051 935.31226 0.00000 378.36325 312.24973 DYNA EXTERN> -1826.19893 -3678.89484 0.00000 -2561.19255 0.00000 DYNA PRESS> 0.00000 -1544.35859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93600 UPDECI: Nonbond update at step 93620 UPDECI: Nonbond update at step 93640 UPDECI: Nonbond update at step 93660 UPDECI: Nonbond update at step 93680 DYNA> 93700 187.40000 -3746.58794 2015.36235 -5761.95029 295.37687 DYNA PROP> 21.35241 -3728.21861 2073.80005 18.36933 2379.40174 DYNA INTERN> 690.95796 955.37787 0.00000 391.61827 291.30214 DYNA EXTERN> -1830.74048 -3704.08353 0.00000 -2556.38251 0.00000 DYNA PRESS> 0.00000 -1586.26783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93700 UPDECI: Nonbond update at step 93720 UPDECI: Nonbond update at step 93740 UPDECI: Nonbond update at step 93760 UPDECI: Nonbond update at step 93780 DYNA> 93800 187.60000 -3748.37042 2062.21029 -5810.58070 302.24302 DYNA PROP> 21.12042 -3728.46703 2119.92543 19.90338 3460.54499 DYNA INTERN> 656.76370 970.68796 0.00000 376.95336 293.94099 DYNA EXTERN> -1840.88197 -3716.53001 0.00000 -2551.51475 0.00000 DYNA PRESS> 0.00000 -2307.02999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 93800 187.60000 -3748.37042 2062.21029 -5810.58070 302.24302 DYNA PROP> 21.12042 -3727.90454 2119.92543 20.46588 3460.54499 DYNA INTERN> 656.76370 970.68796 0.00000 376.95336 293.94099 DYNA EXTERN> -1840.88197 -3716.53001 0.00000 -2551.51475 0.00000 DYNA PRESS> 0.00000 -2307.02999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93800 UPDECI: Nonbond update at step 93820 UPDECI: Nonbond update at step 93840 UPDECI: Nonbond update at step 93860 UPDECI: Nonbond update at step 93880 DYNA> 93900 187.80000 -3748.66279 2047.92209 -5796.58489 300.14891 DYNA PROP> 21.28708 -3728.89069 2106.32769 19.77211 1781.70272 DYNA INTERN> 684.39581 935.96843 0.00000 379.61132 295.76499 DYNA EXTERN> -1866.08683 -3681.17879 0.00000 -2545.05983 0.00000 DYNA PRESS> 0.00000 -1187.80181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 93900 UPDECI: Nonbond update at step 93920 UPDECI: Nonbond update at step 93940 UPDECI: Nonbond update at step 93960 UPDECI: Nonbond update at step 93980 DYNA> 94000 188.00000 -3749.26181 2070.38570 -5819.64751 303.44123 DYNA PROP> 21.13952 -3728.86588 2128.07364 20.39593 1782.09808 DYNA INTERN> 677.55236 950.65021 0.00000 387.83526 277.85621 DYNA EXTERN> -1852.81761 -3728.07228 0.00000 -2532.65166 0.00000 DYNA PRESS> 0.00000 -1188.06538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 188.00000 -3748.73057 2040.42370 -5789.15427 299.04992 AVER PROP> 21.15454 -3729.39230 2098.43491 19.33827 2102.47371 AVER INTERN> 664.36296 950.54637 0.00000 383.17482 297.83335 AVER EXTERN> -1843.89790 -3690.79771 0.00000 -2550.37616 0.00000 AVER PRESS> 0.00000 -1401.64914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 188.00000 1.24388 24.38327 25.04847 3.57368 FLUC PROP> 0.21640 0.74381 23.79546 1.13302 783.48657 FLUC INTERN> 17.58902 21.31214 0.00000 13.60421 12.59054 FLUC EXTERN> 18.64399 17.58481 0.00000 7.63940 0.00000 FLUC PRESS> 0.00000 522.32438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.11380689E-03 2.11380689E-03 E AT STEP 0 : -3730.4503 -3730.4503 CORR. COEFFICIENT : 0.82037698 0.82037698 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 94000 188.00000 -3749.26181 2070.38570 -5819.64751 303.44123 DYNA PROP> 21.13952 -3724.45502 2128.07364 24.80679 1782.09808 DYNA INTERN> 677.55236 950.65021 0.00000 387.83526 277.85621 DYNA EXTERN> -1852.81761 -3728.07228 0.00000 -2532.65166 0.00000 DYNA PRESS> 0.00000 -1188.06538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94000 UPDECI: Nonbond update at step 94020 UPDECI: Nonbond update at step 94040 UPDECI: Nonbond update at step 94060 UPDECI: Nonbond update at step 94080 DYNA> 94100 188.20000 -3746.47112 2029.38060 -5775.85172 297.43142 DYNA PROP> 21.65860 -3728.02762 2089.04234 18.44350 2543.81008 DYNA INTERN> 717.11090 943.97415 0.00000 378.06481 303.22457 DYNA EXTERN> -1894.56075 -3699.44205 0.00000 -2524.22335 0.00000 DYNA PRESS> 0.00000 -1695.87339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94100 UPDECI: Nonbond update at step 94120 UPDECI: Nonbond update at step 94140 UPDECI: Nonbond update at step 94160 UPDECI: Nonbond update at step 94180 DYNA> 94200 188.40000 -3746.63503 2041.39003 -5788.02507 299.19155 DYNA PROP> 21.38337 -3727.34462 2100.71089 19.29042 3365.23269 DYNA INTERN> 695.16382 959.51211 0.00000 377.14395 294.61373 DYNA EXTERN> -1872.26713 -3706.99238 0.00000 -2535.19918 0.00000 DYNA PRESS> 0.00000 -2243.48846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 94200 188.40000 -3746.63503 2041.39003 -5788.02507 299.19155 DYNA PROP> 21.38337 -3723.21506 2100.71089 23.41998 3365.23269 DYNA INTERN> 695.16382 959.51211 0.00000 377.14395 294.61373 DYNA EXTERN> -1872.26713 -3706.99238 0.00000 -2535.19918 0.00000 DYNA PRESS> 0.00000 -2243.48846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94200 UPDECI: Nonbond update at step 94220 UPDECI: Nonbond update at step 94240 UPDECI: Nonbond update at step 94260 UPDECI: Nonbond update at step 94280 DYNA> 94300 188.60000 -3746.92407 2059.28012 -5806.20419 301.81357 DYNA PROP> 21.31126 -3726.94182 2117.82180 19.98224 2230.74845 DYNA INTERN> 672.86051 932.29880 0.00000 384.37144 309.57384 DYNA EXTERN> -1859.05277 -3707.16794 0.00000 -2539.08806 0.00000 DYNA PRESS> 0.00000 -1487.16563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94300 UPDECI: Nonbond update at step 94320 UPDECI: Nonbond update at step 94340 UPDECI: Nonbond update at step 94360 UPDECI: Nonbond update at step 94380 DYNA> 94400 188.80000 -3745.11673 1973.25884 -5718.37557 289.20606 DYNA PROP> 21.76576 -3727.89685 2034.35389 17.21988 2584.62952 DYNA INTERN> 691.34902 994.34704 0.00000 393.86869 292.77092 DYNA EXTERN> -1845.80384 -3686.60485 0.00000 -2558.30254 0.00000 DYNA PRESS> 0.00000 -1723.08635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 94400 188.80000 -3745.11673 1973.25884 -5718.37557 289.20606 DYNA PROP> 21.76576 -3727.26263 2034.35389 17.85410 2584.62952 DYNA INTERN> 691.34902 994.34704 0.00000 393.86869 292.77092 DYNA EXTERN> -1845.80384 -3686.60485 0.00000 -2558.30254 0.00000 DYNA PRESS> 0.00000 -1723.08635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94400 UPDECI: Nonbond update at step 94420 UPDECI: Nonbond update at step 94440 UPDECI: Nonbond update at step 94460 UPDECI: Nonbond update at step 94480 DYNA> 94500 189.00000 -3746.91180 2025.47173 -5772.38353 296.85852 DYNA PROP> 21.67618 -3726.99875 2084.44260 19.91305 1427.21273 DYNA INTERN> 699.08897 943.30779 0.00000 393.65123 306.61260 DYNA EXTERN> -1862.01902 -3707.96669 0.00000 -2545.05841 0.00000 DYNA PRESS> 0.00000 -951.47515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94500 UPDECI: Nonbond update at step 94520 UPDECI: Nonbond update at step 94540 UPDECI: Nonbond update at step 94560 UPDECI: Nonbond update at step 94580 DYNA> 94600 189.20000 -3747.56633 2115.75351 -5863.31984 310.09046 DYNA PROP> 21.18400 -3726.33733 2173.32781 21.22900 2707.60613 DYNA INTERN> 649.87266 944.57351 0.00000 400.31757 268.53908 DYNA EXTERN> -1875.24064 -3709.63844 0.00000 -2541.74359 0.00000 DYNA PRESS> 0.00000 -1805.07075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 94600 189.20000 -3747.56633 2115.75351 -5863.31984 310.09046 DYNA PROP> 21.18400 -3727.15963 2173.32781 20.40670 2707.60613 DYNA INTERN> 649.87266 944.57351 0.00000 400.31757 268.53908 DYNA EXTERN> -1875.24064 -3709.63844 0.00000 -2541.74359 0.00000 DYNA PRESS> 0.00000 -1805.07075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94600 UPDECI: Nonbond update at step 94620 UPDECI: Nonbond update at step 94640 UPDECI: Nonbond update at step 94660 UPDECI: Nonbond update at step 94680 DYNA> 94700 189.40000 -3745.99867 2048.21841 -5794.21708 300.19234 DYNA PROP> 21.59506 -3726.56430 2107.45992 19.43437 2462.78002 DYNA INTERN> 698.81403 953.04281 0.00000 372.29011 307.07682 DYNA EXTERN> -1877.73332 -3727.00524 0.00000 -2520.70229 0.00000 DYNA PRESS> 0.00000 -1641.85335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94700 UPDECI: Nonbond update at step 94720 UPDECI: Nonbond update at step 94740 UPDECI: Nonbond update at step 94760 UPDECI: Nonbond update at step 94780 DYNA> 94800 189.60000 -3746.24710 2053.38256 -5799.62966 300.94921 DYNA PROP> 21.53764 -3727.18104 2113.14353 19.06607 1760.16355 DYNA INTERN> 691.85512 940.58654 0.00000 371.06779 294.06742 DYNA EXTERN> -1843.20909 -3735.58392 0.00000 -2518.41352 0.00000 DYNA PRESS> 0.00000 -1173.44237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99115 OLD TEMPERATURE - 300.9492 NEW TEMPERATURE - 295.6477 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755508E-02 48.754341 VELOCITY : 4.09680093E-15 -1.30033127E-14 9.54868949E-04 ANGULAR MOMENTUM : 26.211304 -110.53846 2.32958336E-08 KINETIC ENERGY : 1.29199724E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 94800 189.60000 -3782.43357 2017.19609 -5799.62966 295.64562 DYNA PROP> 21.53764 -3762.52667 2076.94773 19.90691 1755.72322 DYNA INTERN> 691.85512 940.58654 0.00000 371.06779 294.06742 DYNA EXTERN> -1843.20909 -3735.58392 0.00000 -2518.41352 0.00000 DYNA PRESS> 0.00000 -1170.48215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94800 UPDECI: Nonbond update at step 94820 UPDECI: Nonbond update at step 94840 UPDECI: Nonbond update at step 94860 UPDECI: Nonbond update at step 94880 DYNA> 94900 189.80000 -3784.13181 2002.38608 -5786.51789 293.47503 DYNA PROP> 21.44313 -3764.48175 2061.73321 19.65006 1851.87513 DYNA INTERN> 700.14035 948.98140 0.00000 390.97110 282.00804 DYNA EXTERN> -1839.26397 -3732.12989 0.00000 -2537.22492 0.00000 DYNA PRESS> 0.00000 -1234.58342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 94900 UPDECI: Nonbond update at step 94920 UPDECI: Nonbond update at step 94940 UPDECI: Nonbond update at step 94960 UPDECI: Nonbond update at step 94980 DYNA> 95000 190.00000 -3783.20813 2019.20474 -5802.41287 295.94002 DYNA PROP> 21.78820 -3764.93397 2079.46001 18.27415 2141.92334 DYNA INTERN> 716.73959 933.65872 0.00000 382.03910 285.95103 DYNA EXTERN> -1848.61399 -3722.92133 0.00000 -2549.26600 0.00000 DYNA PRESS> 0.00000 -1427.94889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 190.00000 -3754.27279 2049.71648 -5803.98927 300.41190 AVER PROP> 21.40709 -3734.62468 2108.67777 19.64812 2052.08521 AVER INTERN> 676.81028 948.93393 0.00000 387.29724 296.49927 AVER EXTERN> -1858.18398 -3720.47545 0.00000 -2534.87057 0.00000 AVER PRESS> 0.00000 -1368.05681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 190.00000 14.96452 26.23821 28.30204 3.84554 FLUC PROP> 0.22987 14.92548 25.62180 1.20593 776.30046 FLUC INTERN> 17.58307 19.23377 0.00000 12.61997 12.74391 FLUC EXTERN> 20.05555 22.88135 0.00000 12.42797 0.00000 FLUC PRESS> 0.00000 517.53364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.48472869E-02 -3.48472869E-02 E AT STEP 0 : -3717.1836 -3717.1836 CORR. COEFFICIENT : -0.67398457 -0.67398457 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 95000 190.00000 -3783.20813 2019.20474 -5802.41287 295.94002 DYNA PROP> 21.78820 -3769.71320 2079.46001 13.49493 2141.92334 DYNA INTERN> 716.73959 933.65872 0.00000 382.03910 285.95103 DYNA EXTERN> -1848.61399 -3722.92133 0.00000 -2549.26600 0.00000 DYNA PRESS> 0.00000 -1427.94889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95000 UPDECI: Nonbond update at step 95020 UPDECI: Nonbond update at step 95040 UPDECI: Nonbond update at step 95060 UPDECI: Nonbond update at step 95080 DYNA> 95100 190.20000 -3785.83647 2021.48794 -5807.32441 296.27465 DYNA PROP> 21.17762 -3764.39186 2079.49799 21.44461 1929.44706 DYNA INTERN> 669.86088 951.74662 0.00000 387.37827 299.47017 DYNA EXTERN> -1860.02196 -3707.47491 0.00000 -2548.28347 0.00000 DYNA PRESS> 0.00000 -1286.29804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95100 UPDECI: Nonbond update at step 95120 UPDECI: Nonbond update at step 95140 UPDECI: Nonbond update at step 95160 UPDECI: Nonbond update at step 95180 DYNA> 95200 190.40000 -3783.80014 2026.92571 -5810.72586 297.07162 DYNA PROP> 21.65064 -3764.30267 2087.08391 19.49747 1140.75225 DYNA INTERN> 663.37447 953.92202 0.00000 369.10687 309.08309 DYNA EXTERN> -1822.21666 -3741.12171 0.00000 -2542.87392 0.00000 DYNA PRESS> 0.00000 -760.50150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 95200 190.40000 -3783.80014 2026.92571 -5810.72586 297.07162 DYNA PROP> 21.65064 -3764.04293 2087.08391 19.75721 1140.75225 DYNA INTERN> 663.37447 953.92202 0.00000 369.10687 309.08309 DYNA EXTERN> -1822.21666 -3741.12171 0.00000 -2542.87392 0.00000 DYNA PRESS> 0.00000 -760.50150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95200 UPDECI: Nonbond update at step 95220 UPDECI: Nonbond update at step 95240 UPDECI: Nonbond update at step 95260 UPDECI: Nonbond update at step 95280 DYNA> 95300 190.60000 -3787.28550 2072.58440 -5859.86991 303.76348 DYNA PROP> 20.93157 -3764.10994 2129.25011 23.17557 1849.84147 DYNA INTERN> 654.71459 933.46492 0.00000 399.86910 298.27400 DYNA EXTERN> -1863.09123 -3737.75048 0.00000 -2545.35081 0.00000 DYNA PRESS> 0.00000 -1233.22765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95300 UPDECI: Nonbond update at step 95320 UPDECI: Nonbond update at step 95340 UPDECI: Nonbond update at step 95360 UPDECI: Nonbond update at step 95380 DYNA> 95400 190.80000 -3783.17257 2001.92040 -5785.09297 293.40678 DYNA PROP> 21.63251 -3765.08190 2062.41676 18.09067 810.09342 DYNA INTERN> 674.59712 954.32217 0.00000 396.09500 301.17539 DYNA EXTERN> -1825.88107 -3739.59590 0.00000 -2545.80567 0.00000 DYNA PRESS> 0.00000 -540.06228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 95400 190.80000 -3783.17257 2001.92040 -5785.09297 293.40678 DYNA PROP> 21.63251 -3760.31017 2062.41676 22.86240 810.09342 DYNA INTERN> 674.59712 954.32217 0.00000 396.09500 301.17539 DYNA EXTERN> -1825.88107 -3739.59590 0.00000 -2545.80567 0.00000 DYNA PRESS> 0.00000 -540.06228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95400 UPDECI: Nonbond update at step 95420 UPDECI: Nonbond update at step 95440 UPDECI: Nonbond update at step 95460 UPDECI: Nonbond update at step 95480 DYNA> 95500 191.00000 -3783.94089 2030.11761 -5814.05850 297.53944 DYNA PROP> 21.38848 -3764.46757 2088.90474 19.47332 1629.08463 DYNA INTERN> 694.78511 937.90398 0.00000 359.47945 289.76184 DYNA EXTERN> -1849.53846 -3688.81392 0.00000 -2557.63650 0.00000 DYNA PRESS> 0.00000 -1086.05642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95500 UPDECI: Nonbond update at step 95520 UPDECI: Nonbond update at step 95540 UPDECI: Nonbond update at step 95560 UPDECI: Nonbond update at step 95580 DYNA> 95600 191.20000 -3784.27369 2021.62898 -5805.90267 296.29532 DYNA PROP> 21.34476 -3764.84566 2079.88743 19.42803 2926.68048 DYNA INTERN> 691.18240 944.51783 0.00000 391.76077 277.61180 DYNA EXTERN> -1854.72050 -3690.84884 0.00000 -2565.40612 0.00000 DYNA PRESS> 0.00000 -1951.12032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 95600 191.20000 -3784.27369 2021.62898 -5805.90267 296.29532 DYNA PROP> 21.34476 -3758.76601 2079.88743 25.50768 2926.68048 DYNA INTERN> 691.18240 944.51783 0.00000 391.76077 277.61180 DYNA EXTERN> -1854.72050 -3690.84884 0.00000 -2565.40612 0.00000 DYNA PRESS> 0.00000 -1951.12032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95600 UPDECI: Nonbond update at step 95620 UPDECI: Nonbond update at step 95640 UPDECI: Nonbond update at step 95660 UPDECI: Nonbond update at step 95680 DYNA> 95700 191.40000 -3785.33123 2051.44774 -5836.77897 300.66564 DYNA PROP> 21.09306 -3764.48354 2108.50680 20.84769 2758.08609 DYNA INTERN> 662.02121 915.24669 0.00000 386.89368 300.79830 DYNA EXTERN> -1838.88404 -3712.25088 0.00000 -2550.60393 0.00000 DYNA PRESS> 0.00000 -1838.72406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95700 UPDECI: Nonbond update at step 95720 UPDECI: Nonbond update at step 95740 UPDECI: Nonbond update at step 95760 UPDECI: Nonbond update at step 95780 DYNA> 95800 191.60000 -3784.31451 1999.24960 -5783.56411 293.01534 DYNA PROP> 21.29959 -3764.39885 2057.28842 19.91566 2345.38132 DYNA INTERN> 667.20076 935.44329 0.00000 395.68685 302.80461 DYNA EXTERN> -1848.36927 -3691.33381 0.00000 -2544.99655 0.00000 DYNA PRESS> 0.00000 -1563.58755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 95800 191.60000 -3784.31451 1999.24960 -5783.56411 293.01534 DYNA PROP> 21.29959 -3765.23957 2057.28842 19.07494 2345.38132 DYNA INTERN> 667.20076 935.44329 0.00000 395.68685 302.80461 DYNA EXTERN> -1848.36927 -3691.33381 0.00000 -2544.99655 0.00000 DYNA PRESS> 0.00000 -1563.58755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95800 UPDECI: Nonbond update at step 95820 UPDECI: Nonbond update at step 95840 UPDECI: Nonbond update at step 95860 UPDECI: Nonbond update at step 95880 DYNA> 95900 191.80000 -3784.44556 2057.53467 -5841.98023 301.55775 DYNA PROP> 21.09612 -3764.11353 2115.09347 20.33203 2641.52244 DYNA INTERN> 660.43778 920.92486 0.00000 369.44519 291.97885 DYNA EXTERN> -1868.08041 -3674.79228 0.00000 -2541.89423 0.00000 DYNA PRESS> 0.00000 -1761.01496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 95900 UPDECI: Nonbond update at step 95920 UPDECI: Nonbond update at step 95940 UPDECI: Nonbond update at step 95960 UPDECI: Nonbond update at step 95980 DYNA> 96000 192.00000 -3784.11639 2019.37390 -5803.49029 295.96481 DYNA PROP> 21.14582 -3763.87169 2076.65677 20.24470 1357.45638 DYNA INTERN> 681.80389 918.85537 0.00000 398.25726 287.51465 DYNA EXTERN> -1834.84325 -3709.84875 0.00000 -2545.22946 0.00000 DYNA PRESS> 0.00000 -904.97092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 192.00000 -3784.07283 2029.47502 -5813.54786 297.44526 AVER PROP> 21.37051 -3764.46008 2088.30277 19.61275 2109.02334 AVER INTERN> 674.87504 937.29089 0.00000 384.36927 300.76047 AVER EXTERN> -1846.11005 -3715.56073 0.00000 -2549.17273 0.00000 AVER PRESS> 0.00000 -1406.01556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 192.00000 1.30169 26.96434 27.68654 3.95196 FLUC PROP> 0.27511 0.32404 26.17358 1.38858 652.56036 FLUC INTERN> 19.59510 20.67919 0.00000 13.81467 13.39255 FLUC EXTERN> 19.25443 19.78278 0.00000 6.47565 0.00000 FLUC PRESS> 0.00000 435.04024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.45761752E-04 2.45761752E-04 E AT STEP 0 : -3764.5831 -3764.5831 CORR. COEFFICIENT : 0.21893849 0.21893849 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 96000 192.00000 -3784.11639 2019.37390 -5803.49029 295.96481 DYNA PROP> 21.14582 -3764.98051 2076.65677 19.13588 1357.45638 DYNA INTERN> 681.80389 918.85537 0.00000 398.25726 287.51465 DYNA EXTERN> -1834.84325 -3709.84875 0.00000 -2545.22946 0.00000 DYNA PRESS> 0.00000 -904.97092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96000 UPDECI: Nonbond update at step 96020 UPDECI: Nonbond update at step 96040 UPDECI: Nonbond update at step 96060 UPDECI: Nonbond update at step 96080 DYNA> 96100 192.20000 -3782.72697 2017.55565 -5800.28262 295.69832 DYNA PROP> 21.32202 -3763.37944 2075.33433 19.34752 1768.98661 DYNA INTERN> 673.13370 918.95647 0.00000 370.18811 317.30229 DYNA EXTERN> -1842.48929 -3685.25202 0.00000 -2552.12188 0.00000 DYNA PRESS> 0.00000 -1179.32440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96100 UPDECI: Nonbond update at step 96120 UPDECI: Nonbond update at step 96140 UPDECI: Nonbond update at step 96160 UPDECI: Nonbond update at step 96180 DYNA> 96200 192.40000 -3783.24750 2036.51250 -5819.76000 298.47669 DYNA PROP> 21.21739 -3764.09518 2094.34727 19.15232 2770.21828 DYNA INTERN> 670.75336 961.85728 0.00000 357.30417 317.77185 DYNA EXTERN> -1863.88075 -3703.13306 0.00000 -2560.43286 0.00000 DYNA PRESS> 0.00000 -1846.81219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 96200 192.40000 -3783.24750 2036.51250 -5819.76000 298.47669 DYNA PROP> 21.21739 -3762.40622 2094.34727 20.84128 2770.21828 DYNA INTERN> 670.75336 961.85728 0.00000 357.30417 317.77185 DYNA EXTERN> -1863.88075 -3703.13306 0.00000 -2560.43286 0.00000 DYNA PRESS> 0.00000 -1846.81219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96200 UPDECI: Nonbond update at step 96220 UPDECI: Nonbond update at step 96240 UPDECI: Nonbond update at step 96260 UPDECI: Nonbond update at step 96280 DYNA> 96300 192.60000 -3783.88694 2016.43326 -5800.32021 295.53382 DYNA PROP> 21.24519 -3764.01732 2073.80590 19.86963 2141.03147 DYNA INTERN> 673.85652 927.98123 0.00000 387.35906 295.92402 DYNA EXTERN> -1864.66026 -3665.42721 0.00000 -2555.35356 0.00000 DYNA PRESS> 0.00000 -1427.35431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96300 UPDECI: Nonbond update at step 96320 UPDECI: Nonbond update at step 96340 UPDECI: Nonbond update at step 96360 UPDECI: Nonbond update at step 96380 DYNA> 96400 192.80000 -3781.27267 1992.86645 -5774.13911 292.07981 DYNA PROP> 21.61702 -3763.40654 2052.60638 17.86612 1501.91646 DYNA INTERN> 683.51524 951.72438 0.00000 384.56715 299.10044 DYNA EXTERN> -1851.18055 -3704.18057 0.00000 -2537.68520 0.00000 DYNA PRESS> 0.00000 -1001.27764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 96400 192.80000 -3781.27267 1992.86645 -5774.13911 292.07981 DYNA PROP> 21.61702 -3758.76884 2052.60638 22.50383 1501.91646 DYNA INTERN> 683.51524 951.72438 0.00000 384.56715 299.10044 DYNA EXTERN> -1851.18055 -3704.18057 0.00000 -2537.68520 0.00000 DYNA PRESS> 0.00000 -1001.27764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96400 UPDECI: Nonbond update at step 96420 UPDECI: Nonbond update at step 96440 UPDECI: Nonbond update at step 96460 UPDECI: Nonbond update at step 96480 DYNA> 96500 193.00000 -3780.89220 2023.33148 -5804.22368 296.54484 DYNA PROP> 21.33578 -3762.80744 2082.88954 18.08477 3350.42310 DYNA INTERN> 672.75741 933.66018 0.00000 371.05515 301.14260 DYNA EXTERN> -1853.71290 -3686.45166 0.00000 -2542.67448 0.00000 DYNA PRESS> 0.00000 -2233.61540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96500 UPDECI: Nonbond update at step 96520 UPDECI: Nonbond update at step 96540 UPDECI: Nonbond update at step 96560 UPDECI: Nonbond update at step 96580 DYNA> 96600 193.20000 -3780.04584 2034.64508 -5814.69092 298.20299 DYNA PROP> 21.51593 -3763.11912 2094.76232 16.92672 1956.00180 DYNA INTERN> 682.34142 940.47361 0.00000 350.35493 316.95561 DYNA EXTERN> -1846.42961 -3708.95625 0.00000 -2549.43062 0.00000 DYNA PRESS> 0.00000 -1304.00120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 96600 193.20000 -3780.04584 2034.64508 -5814.69092 298.20299 DYNA PROP> 21.51593 -3751.77703 2094.76232 28.26881 1956.00180 DYNA INTERN> 682.34142 940.47361 0.00000 350.35493 316.95561 DYNA EXTERN> -1846.42961 -3708.95625 0.00000 -2549.43062 0.00000 DYNA PRESS> 0.00000 -1304.00120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96600 UPDECI: Nonbond update at step 96620 UPDECI: Nonbond update at step 96640 UPDECI: Nonbond update at step 96660 UPDECI: Nonbond update at step 96680 DYNA> 96700 193.40000 -3784.17243 2042.67798 -5826.85041 299.38032 DYNA PROP> 21.18465 -3763.54567 2099.64344 20.62676 2428.40216 DYNA INTERN> 681.10847 919.35749 0.00000 387.07437 283.74315 DYNA EXTERN> -1870.76858 -3670.54696 0.00000 -2556.81833 0.00000 DYNA PRESS> 0.00000 -1618.93477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96700 UPDECI: Nonbond update at step 96720 UPDECI: Nonbond update at step 96740 UPDECI: Nonbond update at step 96760 UPDECI: Nonbond update at step 96780 DYNA> 96800 193.60000 -3783.12835 2018.71593 -5801.84428 295.86838 DYNA PROP> 21.05868 -3763.33410 2076.66210 19.79425 1659.14911 DYNA INTERN> 665.06312 932.60944 0.00000 372.67517 298.34951 DYNA EXTERN> -1825.75399 -3698.76525 0.00000 -2546.02230 0.00000 DYNA PRESS> 0.00000 -1106.09940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 96800 193.60000 -3783.12835 2018.71593 -5801.84428 295.86838 DYNA PROP> 21.05868 -3768.22049 2076.66210 14.90786 1659.14911 DYNA INTERN> 665.06312 932.60944 0.00000 372.67517 298.34951 DYNA EXTERN> -1825.75399 -3698.76525 0.00000 -2546.02230 0.00000 DYNA PRESS> 0.00000 -1106.09940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96800 UPDECI: Nonbond update at step 96820 UPDECI: Nonbond update at step 96840 UPDECI: Nonbond update at step 96860 UPDECI: Nonbond update at step 96880 DYNA> 96900 193.80000 -3783.22966 2065.03537 -5848.26502 302.65707 DYNA PROP> 21.21037 -3763.78737 2122.86608 19.44229 2799.35960 DYNA INTERN> 678.44368 947.98459 0.00000 345.31792 287.39154 DYNA EXTERN> -1865.09491 -3690.59838 0.00000 -2551.70946 0.00000 DYNA PRESS> 0.00000 -1866.23974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 96900 UPDECI: Nonbond update at step 96920 UPDECI: Nonbond update at step 96940 UPDECI: Nonbond update at step 96960 UPDECI: Nonbond update at step 96980 DYNA> 97000 194.00000 -3782.45966 2019.70471 -5802.16437 296.01329 DYNA PROP> 21.27348 -3764.42017 2078.97722 18.03950 2930.26081 DYNA INTERN> 671.64367 958.50999 0.00000 374.38454 293.64599 DYNA EXTERN> -1838.03966 -3699.64984 0.00000 -2562.65907 0.00000 DYNA PRESS> 0.00000 -1953.50721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 194.00000 -3782.96955 2023.62014 -5806.58969 296.58715 AVER PROP> 21.20235 -3763.64173 2081.61040 19.32782 2047.06861 AVER INTERN> 670.00042 941.93527 0.00000 375.68897 303.08196 AVER EXTERN> -1847.15534 -3700.35865 0.00000 -2549.78233 0.00000 AVER PRESS> 0.00000 -1364.71241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 194.00000 0.99627 22.42961 23.00143 3.28734 FLUC PROP> 0.19821 0.45872 21.86482 0.98311 734.10633 FLUC INTERN> 16.84447 21.32810 0.00000 16.46358 11.59611 FLUC EXTERN> 21.92113 17.67964 0.00000 6.61682 0.00000 FLUC PRESS> 0.00000 489.40422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.81689959E-05 3.81689959E-05 E AT STEP 0 : -3763.6608 -3763.6608 CORR. COEFFICIENT : 2.40201542E-02 2.40201542E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 97000 194.00000 -3782.45966 2019.70471 -5802.16437 296.01329 DYNA PROP> 21.27348 -3765.82094 2078.97722 16.63872 2930.26081 DYNA INTERN> 671.64367 958.50999 0.00000 374.38454 293.64599 DYNA EXTERN> -1838.03966 -3699.64984 0.00000 -2562.65907 0.00000 DYNA PRESS> 0.00000 -1953.50721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97000 UPDECI: Nonbond update at step 97020 UPDECI: Nonbond update at step 97040 UPDECI: Nonbond update at step 97060 UPDECI: Nonbond update at step 97080 DYNA> 97100 194.20000 -3783.76513 2035.15573 -5818.92086 298.27784 DYNA PROP> 20.89889 -3763.23299 2092.11350 20.53214 2737.33841 DYNA INTERN> 647.52337 937.02475 0.00000 380.12447 299.71014 DYNA EXTERN> -1840.13736 -3681.93148 0.00000 -2561.23476 0.00000 DYNA PRESS> 0.00000 -1824.89227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97100 UPDECI: Nonbond update at step 97120 UPDECI: Nonbond update at step 97140 UPDECI: Nonbond update at step 97160 UPDECI: Nonbond update at step 97180 DYNA> 97200 194.40000 -3782.12296 2029.56152 -5811.68449 297.45793 DYNA PROP> 21.18195 -3763.37289 2086.96873 18.75007 2512.78990 DYNA INTERN> 675.19370 917.05202 0.00000 366.57357 303.50516 DYNA EXTERN> -1815.33810 -3694.35690 0.00000 -2564.31394 0.00000 DYNA PRESS> 0.00000 -1675.19326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 97200 194.40000 -3782.12296 2029.56152 -5811.68449 297.45793 DYNA PROP> 21.18195 -3760.47175 2086.96873 21.65121 2512.78990 DYNA INTERN> 675.19370 917.05202 0.00000 366.57357 303.50516 DYNA EXTERN> -1815.33810 -3694.35690 0.00000 -2564.31394 0.00000 DYNA PRESS> 0.00000 -1675.19326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97200 UPDECI: Nonbond update at step 97220 UPDECI: Nonbond update at step 97240 UPDECI: Nonbond update at step 97260 UPDECI: Nonbond update at step 97280 DYNA> 97300 194.60000 -3780.88036 2040.38828 -5821.26864 299.04473 DYNA PROP> 20.95331 -3761.78001 2097.95933 19.10035 1975.09830 DYNA INTERN> 638.39275 926.33664 0.00000 390.48461 316.51262 DYNA EXTERN> -1848.59938 -3694.44862 0.00000 -2549.94726 0.00000 DYNA PRESS> 0.00000 -1316.73220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97300 UPDECI: Nonbond update at step 97320 UPDECI: Nonbond update at step 97340 UPDECI: Nonbond update at step 97360 UPDECI: Nonbond update at step 97380 DYNA> 97400 194.80000 -3782.32863 2058.95160 -5841.28024 301.76542 DYNA PROP> 20.76922 -3760.95867 2114.80463 21.36997 2194.23151 DYNA INTERN> 659.10580 940.50676 0.00000 365.30754 298.77321 DYNA EXTERN> -1856.57924 -3719.37156 0.00000 -2529.02275 0.00000 DYNA PRESS> 0.00000 -1462.82101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 97400 194.80000 -3782.32863 2058.95160 -5841.28024 301.76542 DYNA PROP> 20.76922 -3757.66351 2114.80463 24.66512 2194.23151 DYNA INTERN> 659.10580 940.50676 0.00000 365.30754 298.77321 DYNA EXTERN> -1856.57924 -3719.37156 0.00000 -2529.02275 0.00000 DYNA PRESS> 0.00000 -1462.82101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97400 UPDECI: Nonbond update at step 97420 UPDECI: Nonbond update at step 97440 UPDECI: Nonbond update at step 97460 UPDECI: Nonbond update at step 97480 DYNA> 97500 195.00000 -3779.88113 1989.28712 -5769.16826 291.55521 DYNA PROP> 21.40418 -3761.46860 2048.47266 18.41254 1649.33760 DYNA INTERN> 671.32324 948.05071 0.00000 406.36418 306.69293 DYNA EXTERN> -1858.51502 -3707.35046 0.00000 -2535.73384 0.00000 DYNA PRESS> 0.00000 -1099.55840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97500 UPDECI: Nonbond update at step 97520 UPDECI: Nonbond update at step 97540 UPDECI: Nonbond update at step 97560 UPDECI: Nonbond update at step 97580 DYNA> 97600 195.20000 -3781.38685 2061.97406 -5843.36090 302.20840 DYNA PROP> 21.13034 -3761.80069 2120.58872 19.58616 1474.49452 DYNA INTERN> 622.89755 937.61305 0.00000 357.74596 315.82323 DYNA EXTERN> -1797.48443 -3734.36204 0.00000 -2545.59422 0.00000 DYNA PRESS> 0.00000 -982.99635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 97600 195.20000 -3781.38685 2061.97406 -5843.36090 302.20840 DYNA PROP> 21.13034 -3761.12051 2120.58872 20.26634 1474.49452 DYNA INTERN> 622.89755 937.61305 0.00000 357.74596 315.82323 DYNA EXTERN> -1797.48443 -3734.36204 0.00000 -2545.59422 0.00000 DYNA PRESS> 0.00000 -982.99635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97600 UPDECI: Nonbond update at step 97620 UPDECI: Nonbond update at step 97640 UPDECI: Nonbond update at step 97660 UPDECI: Nonbond update at step 97680 DYNA> 97700 195.40000 -3781.91942 2056.85976 -5838.77919 301.45884 DYNA PROP> 21.31906 -3761.83427 2115.31625 20.08515 1127.49661 DYNA INTERN> 658.96040 954.75388 0.00000 369.52162 303.88805 DYNA EXTERN> -1845.55893 -3714.71437 0.00000 -2565.62983 0.00000 DYNA PRESS> 0.00000 -751.66440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97700 UPDECI: Nonbond update at step 97720 UPDECI: Nonbond update at step 97740 UPDECI: Nonbond update at step 97760 UPDECI: Nonbond update at step 97780 DYNA> 97800 195.60000 -3781.82476 2032.86319 -5814.68795 297.94184 DYNA PROP> 21.46252 -3762.74411 2092.14165 19.08065 2319.80229 DYNA INTERN> 673.93472 937.22338 0.00000 365.11738 294.58872 DYNA EXTERN> -1843.47050 -3677.47837 0.00000 -2564.60328 0.00000 DYNA PRESS> 0.00000 -1546.53486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 97800 195.60000 -3781.82476 2032.86319 -5814.68795 297.94184 DYNA PROP> 21.46252 -3761.20370 2092.14165 20.62106 2319.80229 DYNA INTERN> 673.93472 937.22338 0.00000 365.11738 294.58872 DYNA EXTERN> -1843.47050 -3677.47837 0.00000 -2564.60328 0.00000 DYNA PRESS> 0.00000 -1546.53486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97800 UPDECI: Nonbond update at step 97820 UPDECI: Nonbond update at step 97840 UPDECI: Nonbond update at step 97860 UPDECI: Nonbond update at step 97880 DYNA> 97900 195.80000 -3782.88911 2056.93547 -5839.82458 301.46993 DYNA PROP> 21.13435 -3761.85554 2114.14114 21.03357 1665.36629 DYNA INTERN> 675.04112 940.85499 0.00000 372.19481 304.43048 DYNA EXTERN> -1862.26978 -3715.12013 0.00000 -2554.95607 0.00000 DYNA PRESS> 0.00000 -1110.24420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 97900 UPDECI: Nonbond update at step 97920 UPDECI: Nonbond update at step 97940 UPDECI: Nonbond update at step 97960 UPDECI: Nonbond update at step 97980 DYNA> 98000 196.00000 -3782.44780 2029.39401 -5811.84181 297.43338 DYNA PROP> 21.17457 -3762.22492 2087.36174 20.22288 1429.47349 DYNA INTERN> 660.96637 942.10801 0.00000 379.08924 306.16803 DYNA EXTERN> -1864.27869 -3694.26738 0.00000 -2541.62738 0.00000 DYNA PRESS> 0.00000 -952.98233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 196.00000 -3781.65913 2030.12227 -5811.78140 297.54012 AVER PROP> 21.21891 -3762.27730 2088.26104 19.38183 2130.64008 AVER INTERN> 669.14171 937.92462 0.00000 376.47324 300.57725 AVER EXTERN> -1843.59220 -3699.70810 0.00000 -2552.59792 0.00000 AVER PRESS> 0.00000 -1420.42672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 196.00000 1.33173 24.60038 25.31152 3.60550 FLUC PROP> 0.24356 0.84921 23.94526 1.11781 898.25177 FLUC INTERN> 18.71350 20.09385 0.00000 12.22586 11.78808 FLUC EXTERN> 19.87142 21.65037 0.00000 12.48748 0.00000 FLUC PRESS> 0.00000 598.83451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16040234E-03 1.16040234E-03 E AT STEP 0 : -3762.8581 -3762.8581 CORR. COEFFICIENT : 0.39445982 0.39445982 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 98000 196.00000 -3782.44780 2029.39401 -5811.84181 297.43338 DYNA PROP> 21.17457 -3760.81446 2087.36174 21.63334 1429.47349 DYNA INTERN> 660.96637 942.10801 0.00000 379.08924 306.16803 DYNA EXTERN> -1864.27869 -3694.26738 0.00000 -2541.62738 0.00000 DYNA PRESS> 0.00000 -952.98233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98000 UPDECI: Nonbond update at step 98020 UPDECI: Nonbond update at step 98040 UPDECI: Nonbond update at step 98060 UPDECI: Nonbond update at step 98080 DYNA> 98100 196.20000 -3779.00043 2008.23690 -5787.23733 294.33254 DYNA PROP> 21.67610 -3761.93506 2068.56238 17.06537 2109.47808 DYNA INTERN> 663.97400 970.13599 0.00000 350.90405 332.79609 DYNA EXTERN> -1853.70438 -3709.85920 0.00000 -2541.48388 0.00000 DYNA PRESS> 0.00000 -1406.31872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98100 UPDECI: Nonbond update at step 98120 UPDECI: Nonbond update at step 98140 UPDECI: Nonbond update at step 98160 UPDECI: Nonbond update at step 98180 DYNA> 98200 196.40000 -3781.57422 2032.28558 -5813.85980 297.85718 DYNA PROP> 20.99646 -3761.24267 2089.16208 20.33155 2238.00598 DYNA INTERN> 667.40097 931.12237 0.00000 378.23565 288.21889 DYNA EXTERN> -1866.03735 -3669.80634 0.00000 -2542.99398 0.00000 DYNA PRESS> 0.00000 -1492.00399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 98200 196.40000 -3781.57422 2032.28558 -5813.85980 297.85718 DYNA PROP> 20.99646 -3763.33447 2089.16208 18.23975 2238.00598 DYNA INTERN> 667.40097 931.12237 0.00000 378.23565 288.21889 DYNA EXTERN> -1866.03735 -3669.80634 0.00000 -2542.99398 0.00000 DYNA PRESS> 0.00000 -1492.00399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98200 UPDECI: Nonbond update at step 98220 UPDECI: Nonbond update at step 98240 UPDECI: Nonbond update at step 98260 UPDECI: Nonbond update at step 98280 DYNA> 98300 196.60000 -3780.58891 2004.34694 -5784.93584 293.76242 DYNA PROP> 21.39233 -3761.82717 2062.79740 18.76174 1472.02115 DYNA INTERN> 661.55710 957.95485 0.00000 366.81769 323.96300 DYNA EXTERN> -1834.57067 -3706.68708 0.00000 -2553.97074 0.00000 DYNA PRESS> 0.00000 -981.34744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98300 UPDECI: Nonbond update at step 98320 UPDECI: Nonbond update at step 98340 UPDECI: Nonbond update at step 98360 UPDECI: Nonbond update at step 98380 DYNA> 98400 196.80000 -3782.44492 2023.01922 -5805.46415 296.49908 DYNA PROP> 21.04219 -3762.07102 2080.05234 20.37391 2232.01323 DYNA INTERN> 667.86012 959.11180 0.00000 383.69348 288.02263 DYNA EXTERN> -1870.17094 -3676.31818 0.00000 -2557.66306 0.00000 DYNA PRESS> 0.00000 -1488.00882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 98400 196.80000 -3782.44492 2023.01922 -5805.46415 296.49908 DYNA PROP> 21.04219 -3765.21833 2080.05234 17.22660 2232.01323 DYNA INTERN> 667.86012 959.11180 0.00000 383.69348 288.02263 DYNA EXTERN> -1870.17094 -3676.31818 0.00000 -2557.66306 0.00000 DYNA PRESS> 0.00000 -1488.00882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98400 UPDECI: Nonbond update at step 98420 UPDECI: Nonbond update at step 98440 UPDECI: Nonbond update at step 98460 UPDECI: Nonbond update at step 98480 DYNA> 98500 197.00000 -3781.62294 2025.76972 -5807.39266 296.90220 DYNA PROP> 21.15398 -3762.10150 2084.08966 19.52145 1673.05646 DYNA INTERN> 656.17649 972.76571 0.00000 384.47740 291.03540 DYNA EXTERN> -1838.33837 -3730.32232 0.00000 -2543.18698 0.00000 DYNA PRESS> 0.00000 -1115.37098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98500 UPDECI: Nonbond update at step 98520 UPDECI: Nonbond update at step 98540 UPDECI: Nonbond update at step 98560 UPDECI: Nonbond update at step 98580 DYNA> 98600 197.20000 -3780.86389 2066.85746 -5847.72136 302.92413 DYNA PROP> 21.18108 -3761.38109 2124.44344 19.48280 145.83536 DYNA INTERN> 615.05934 948.18980 0.00000 382.05126 295.78028 DYNA EXTERN> -1859.62064 -3692.19002 0.00000 -2536.99139 0.00000 DYNA PRESS> 0.00000 -97.22358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 98600 197.20000 -3780.86389 2066.85746 -5847.72136 302.92413 DYNA PROP> 21.18108 -3764.30642 2124.44344 16.55748 145.83536 DYNA INTERN> 615.05934 948.18980 0.00000 382.05126 295.78028 DYNA EXTERN> -1859.62064 -3692.19002 0.00000 -2536.99139 0.00000 DYNA PRESS> 0.00000 -97.22358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98600 UPDECI: Nonbond update at step 98620 UPDECI: Nonbond update at step 98640 UPDECI: Nonbond update at step 98660 UPDECI: Nonbond update at step 98680 DYNA> 98700 197.40000 -3780.34392 2043.98703 -5824.33095 299.57218 DYNA PROP> 21.26456 -3760.58438 2102.04162 19.75954 2985.58230 DYNA INTERN> 705.74677 927.35801 0.00000 397.93239 268.34920 DYNA EXTERN> -1834.65554 -3751.15815 0.00000 -2537.90363 0.00000 DYNA PRESS> 0.00000 -1990.38820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98700 UPDECI: Nonbond update at step 98720 UPDECI: Nonbond update at step 98740 UPDECI: Nonbond update at step 98760 UPDECI: Nonbond update at step 98780 DYNA> 98800 197.60000 -3779.00657 2017.39590 -5796.40246 295.67491 DYNA PROP> 21.35212 -3760.40284 2076.45604 18.60373 2146.22744 DYNA INTERN> 683.11896 931.26120 0.00000 375.47963 312.62964 DYNA EXTERN> -1846.13331 -3717.03177 0.00000 -2535.72681 0.00000 DYNA PRESS> 0.00000 -1430.81829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 98800 197.60000 -3779.00657 2017.39590 -5796.40246 295.67491 DYNA PROP> 21.35212 -3765.19530 2076.45604 13.81127 2146.22744 DYNA INTERN> 683.11896 931.26120 0.00000 375.47963 312.62964 DYNA EXTERN> -1846.13331 -3717.03177 0.00000 -2535.72681 0.00000 DYNA PRESS> 0.00000 -1430.81829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98800 UPDECI: Nonbond update at step 98820 UPDECI: Nonbond update at step 98840 UPDECI: Nonbond update at step 98860 UPDECI: Nonbond update at step 98880 DYNA> 98900 197.80000 -3780.42456 2063.28163 -5843.70618 302.40004 DYNA PROP> 21.07781 -3760.07108 2120.74708 20.35348 3145.65921 DYNA INTERN> 675.22727 897.82708 0.00000 396.56805 323.46635 DYNA EXTERN> -1861.29772 -3743.72748 0.00000 -2531.76974 0.00000 DYNA PRESS> 0.00000 -2097.10614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 98900 UPDECI: Nonbond update at step 98920 UPDECI: Nonbond update at step 98940 UPDECI: Nonbond update at step 98960 UPDECI: Nonbond update at step 98980 DYNA> 99000 198.00000 -3781.13048 2031.42091 -5812.55139 297.73045 DYNA PROP> 21.21366 -3761.13123 2089.09326 19.99925 1902.47935 DYNA INTERN> 680.56031 949.64154 0.00000 383.40473 307.90236 DYNA EXTERN> -1853.76485 -3732.17816 0.00000 -2548.11731 0.00000 DYNA PRESS> 0.00000 -1268.31956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 198.00000 -3780.58658 2026.22428 -5806.81086 296.96882 AVER PROP> 21.26831 -3761.18170 2084.44778 19.40489 2054.31357 AVER INTERN> 669.02425 941.20383 0.00000 380.91528 306.66096 AVER EXTERN> -1850.12781 -3711.88385 0.00000 -2542.60351 0.00000 AVER PRESS> 0.00000 -1369.54238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 198.00000 1.29223 26.15735 26.68721 3.83369 FLUC PROP> 0.22264 0.71676 25.57384 1.17584 791.46192 FLUC INTERN> 18.03211 21.82380 0.00000 13.72173 11.86287 FLUC EXTERN> 17.90336 24.32187 0.00000 6.68722 0.00000 FLUC PRESS> 0.00000 527.64128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.89640330E-03 1.89640330E-03 E AT STEP 0 : -3762.1308 -3762.1308 CORR. COEFFICIENT : 0.76377701 0.76377701 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 99000 198.00000 -3781.13048 2031.42091 -5812.55139 297.73045 DYNA PROP> 21.21366 -3767.41898 2089.09326 13.71150 1902.47935 DYNA INTERN> 680.56031 949.64154 0.00000 383.40473 307.90236 DYNA EXTERN> -1853.76485 -3732.17816 0.00000 -2548.11731 0.00000 DYNA PRESS> 0.00000 -1268.31956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99000 UPDECI: Nonbond update at step 99020 UPDECI: Nonbond update at step 99040 UPDECI: Nonbond update at step 99060 UPDECI: Nonbond update at step 99080 DYNA> 99100 198.20000 -3779.65957 2070.68441 -5850.34398 303.48501 DYNA PROP> 21.33845 -3760.55807 2129.24900 19.10150 1146.78811 DYNA INTERN> 653.97481 921.73213 0.00000 364.92037 273.18014 DYNA EXTERN> -1831.70106 -3695.88349 0.00000 -2536.56689 0.00000 DYNA PRESS> 0.00000 -764.52541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99100 UPDECI: Nonbond update at step 99120 UPDECI: Nonbond update at step 99140 UPDECI: Nonbond update at step 99160 UPDECI: Nonbond update at step 99180 DYNA> 99200 198.40000 -3780.85636 2020.60123 -5801.45759 296.14469 DYNA PROP> 21.26190 -3761.08037 2078.48321 19.77599 1794.89760 DYNA INTERN> 662.76162 948.49199 0.00000 393.35640 308.93176 DYNA EXTERN> -1872.67080 -3687.43158 0.00000 -2554.89697 0.00000 DYNA PRESS> 0.00000 -1196.59840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 99200 198.40000 -3780.85636 2020.60123 -5801.45759 296.14469 DYNA PROP> 21.26190 -3762.46369 2078.48321 18.39267 1794.89760 DYNA INTERN> 662.76162 948.49199 0.00000 393.35640 308.93176 DYNA EXTERN> -1872.67080 -3687.43158 0.00000 -2554.89697 0.00000 DYNA PRESS> 0.00000 -1196.59840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99200 UPDECI: Nonbond update at step 99220 UPDECI: Nonbond update at step 99240 UPDECI: Nonbond update at step 99260 UPDECI: Nonbond update at step 99280 DYNA> 99300 198.60000 -3780.97724 2034.59812 -5815.57536 298.19611 DYNA PROP> 21.01657 -3761.64360 2092.24563 19.33364 2327.04470 DYNA INTERN> 671.57247 940.52981 0.00000 379.66669 303.15694 DYNA EXTERN> -1857.05318 -3693.39380 0.00000 -2560.05430 0.00000 DYNA PRESS> 0.00000 -1551.36314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99300 UPDECI: Nonbond update at step 99320 UPDECI: Nonbond update at step 99340 UPDECI: Nonbond update at step 99360 UPDECI: Nonbond update at step 99380 DYNA> 99400 198.80000 -3779.19498 2033.49365 -5812.68863 298.03424 DYNA PROP> 21.33302 -3761.31289 2092.03668 17.88209 2230.35376 DYNA INTERN> 671.80612 941.79662 0.00000 377.02241 305.28397 DYNA EXTERN> -1877.74392 -3672.63015 0.00000 -2558.22369 0.00000 DYNA PRESS> 0.00000 -1486.90251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 99400 198.80000 -3779.19498 2033.49365 -5812.68863 298.03424 DYNA PROP> 21.33302 -3759.00310 2092.03668 20.19188 2230.35376 DYNA INTERN> 671.80612 941.79662 0.00000 377.02241 305.28397 DYNA EXTERN> -1877.74392 -3672.63015 0.00000 -2558.22369 0.00000 DYNA PRESS> 0.00000 -1486.90251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99400 UPDECI: Nonbond update at step 99420 UPDECI: Nonbond update at step 99440 UPDECI: Nonbond update at step 99460 UPDECI: Nonbond update at step 99480 DYNA> 99500 199.00000 -3778.04664 2010.91565 -5788.96229 294.72515 DYNA PROP> 21.28221 -3759.78041 2069.50274 18.26623 3426.75903 DYNA INTERN> 694.92632 933.87674 0.00000 382.64587 306.75130 DYNA EXTERN> -1862.08153 -3709.88262 0.00000 -2535.19837 0.00000 DYNA PRESS> 0.00000 -2284.50602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99500 UPDECI: Nonbond update at step 99520 UPDECI: Nonbond update at step 99540 UPDECI: Nonbond update at step 99560 UPDECI: Nonbond update at step 99580 DYNA> 99600 199.20000 -3778.79011 2045.06843 -5823.85854 299.73067 DYNA PROP> 21.06361 -3759.70061 2103.07197 19.08950 1340.75048 DYNA INTERN> 654.93609 986.25218 0.00000 338.83906 305.77516 DYNA EXTERN> -1832.53568 -3743.99748 0.00000 -2533.12789 0.00000 DYNA PRESS> 0.00000 -893.83365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 99600 199.20000 -3778.79011 2045.06843 -5823.85854 299.73067 DYNA PROP> 21.06361 -3756.65246 2103.07197 22.13765 1340.75048 DYNA INTERN> 654.93609 986.25218 0.00000 338.83906 305.77516 DYNA EXTERN> -1832.53568 -3743.99748 0.00000 -2533.12789 0.00000 DYNA PRESS> 0.00000 -893.83365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99600 UPDECI: Nonbond update at step 99620 UPDECI: Nonbond update at step 99640 UPDECI: Nonbond update at step 99660 UPDECI: Nonbond update at step 99680 DYNA> 99700 199.40000 -3779.06924 2029.59746 -5808.66670 297.46320 DYNA PROP> 21.16833 -3759.50353 2087.33313 19.56571 1869.75981 DYNA INTERN> 644.59514 947.15409 0.00000 384.17040 312.30460 DYNA EXTERN> -1840.17588 -3722.51695 0.00000 -2534.19810 0.00000 DYNA PRESS> 0.00000 -1246.50654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99700 UPDECI: Nonbond update at step 99720 UPDECI: Nonbond update at step 99740 UPDECI: Nonbond update at step 99760 UPDECI: Nonbond update at step 99780 DYNA> 99800 199.60000 -3779.86181 2057.40971 -5837.27153 301.53944 DYNA PROP> 21.19881 -3759.49999 2114.45162 20.36182 1461.97246 DYNA INTERN> 675.51737 932.68095 0.00000 391.08314 310.81637 DYNA EXTERN> -1854.84976 -3754.59318 0.00000 -2537.92642 0.00000 DYNA PRESS> 0.00000 -974.64830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 99800 199.60000 -3779.86181 2057.40971 -5837.27153 301.53944 DYNA PROP> 21.19881 -3754.52508 2114.45162 25.33673 1461.97246 DYNA INTERN> 675.51737 932.68095 0.00000 391.08314 310.81637 DYNA EXTERN> -1854.84976 -3754.59318 0.00000 -2537.92642 0.00000 DYNA PRESS> 0.00000 -974.64830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99800 UPDECI: Nonbond update at step 99820 UPDECI: Nonbond update at step 99840 UPDECI: Nonbond update at step 99860 UPDECI: Nonbond update at step 99880 DYNA> 99900 199.80000 -3778.67819 2053.33203 -5832.01022 300.94180 DYNA PROP> 21.11241 -3759.49057 2111.99254 19.18762 1770.22075 DYNA INTERN> 670.63749 938.45207 0.00000 373.26683 299.23499 DYNA EXTERN> -1850.42078 -3727.29804 0.00000 -2535.88278 0.00000 DYNA PRESS> 0.00000 -1180.14716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 99900 UPDECI: Nonbond update at step 99920 UPDECI: Nonbond update at step 99940 UPDECI: Nonbond update at step 99960 UPDECI: Nonbond update at step 99980 DYNA> 100000 200.00000 -3778.14473 2015.62603 -5793.77076 295.41551 DYNA PROP> 21.71030 -3760.12137 2075.67705 18.02337 3108.19423 DYNA INTERN> 709.21400 926.58457 0.00000 367.03777 310.81388 DYNA EXTERN> -1853.15827 -3718.05821 0.00000 -2536.20450 0.00000 DYNA PRESS> 0.00000 -2072.12948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 200.00000 -3779.59708 2030.23079 -5809.82786 297.55602 AVER PROP> 21.19930 -3760.25591 2088.25717 19.34116 2127.24065 AVER INTERN> 667.67628 943.13038 0.00000 379.22538 304.71852 AVER EXTERN> -1850.81031 -3710.97713 0.00000 -2542.79097 0.00000 AVER PRESS> 0.00000 -1418.16044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 200.00000 1.33896 25.26291 25.89840 3.70260 FLUC PROP> 0.23438 0.75510 24.59122 1.21100 799.21888 FLUC INTERN> 18.59862 19.34288 0.00000 12.44787 11.77310 FLUC EXTERN> 18.20850 21.55005 0.00000 10.21483 0.00000 FLUC PRESS> 0.00000 532.81259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.90027691E-03 1.90027691E-03 E AT STEP 0 : -3761.2070 -3761.2070 CORR. COEFFICIENT : 0.72647619 0.72647619 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 100000 200.00000 -3778.14473 2015.62603 -5793.77076 295.41551 DYNA PROP> 21.71030 -3761.16856 2075.67705 16.97618 3108.19423 DYNA INTERN> 709.21400 926.58457 0.00000 367.03777 310.81388 DYNA EXTERN> -1853.15827 -3718.05821 0.00000 -2536.20450 0.00000 DYNA PRESS> 0.00000 -2072.12948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100000 UPDECI: Nonbond update at step 100020 UPDECI: Nonbond update at step 100040 UPDECI: Nonbond update at step 100060 UPDECI: Nonbond update at step 100080 DYNA> 100100 200.20000 -3781.34199 2072.18864 -5853.53063 303.70548 DYNA PROP> 20.81237 -3759.94738 2127.93825 21.39461 1744.41511 DYNA INTERN> 657.15203 988.95298 0.00000 351.85844 289.85770 DYNA EXTERN> -1885.89792 -3730.66242 0.00000 -2524.79143 0.00000 DYNA PRESS> 0.00000 -1162.94341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100100 UPDECI: Nonbond update at step 100120 UPDECI: Nonbond update at step 100140 UPDECI: Nonbond update at step 100160 UPDECI: Nonbond update at step 100180 DYNA> 100200 200.40000 -3776.90615 2034.00020 -5810.90635 298.10848 DYNA PROP> 21.32178 -3759.08893 2093.34189 17.81722 2217.62168 DYNA INTERN> 666.98794 939.40503 0.00000 360.37828 331.10984 DYNA EXTERN> -1875.36908 -3713.74339 0.00000 -2519.67497 0.00000 DYNA PRESS> 0.00000 -1478.41446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 100200 200.40000 -3776.90615 2034.00020 -5810.90635 298.10848 DYNA PROP> 21.32178 -3757.45013 2093.34189 19.45602 2217.62168 DYNA INTERN> 666.98794 939.40503 0.00000 360.37828 331.10984 DYNA EXTERN> -1875.36908 -3713.74339 0.00000 -2519.67497 0.00000 DYNA PRESS> 0.00000 -1478.41446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100200 UPDECI: Nonbond update at step 100220 UPDECI: Nonbond update at step 100240 UPDECI: Nonbond update at step 100260 UPDECI: Nonbond update at step 100280 DYNA> 100300 200.60000 -3779.26836 2053.91046 -5833.17881 301.02658 DYNA PROP> 21.09265 -3759.32892 2111.89062 19.93944 3268.65454 DYNA INTERN> 667.09275 978.54983 0.00000 358.90940 315.15764 DYNA EXTERN> -1889.02908 -3720.53158 0.00000 -2543.32779 0.00000 DYNA PRESS> 0.00000 -2179.10303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100300 UPDECI: Nonbond update at step 100320 UPDECI: Nonbond update at step 100340 UPDECI: Nonbond update at step 100360 UPDECI: Nonbond update at step 100380 DYNA> 100400 200.80000 -3779.93170 2053.14013 -5833.07183 300.91368 DYNA PROP> 20.71082 -3759.55490 2110.21241 20.37681 2028.24934 DYNA INTERN> 653.21766 962.21110 0.00000 359.02503 322.08885 DYNA EXTERN> -1853.55279 -3731.97970 0.00000 -2544.08198 0.00000 DYNA PRESS> 0.00000 -1352.16623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 100400 200.80000 -3779.93170 2053.14013 -5833.07183 300.91368 DYNA PROP> 20.71082 -3760.56472 2110.21241 19.36699 2028.24934 DYNA INTERN> 653.21766 962.21110 0.00000 359.02503 322.08885 DYNA EXTERN> -1853.55279 -3731.97970 0.00000 -2544.08198 0.00000 DYNA PRESS> 0.00000 -1352.16623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100400 UPDECI: Nonbond update at step 100420 UPDECI: Nonbond update at step 100440 UPDECI: Nonbond update at step 100460 UPDECI: Nonbond update at step 100480 DYNA> 100500 201.00000 -3777.06580 1960.87353 -5737.93933 287.39084 DYNA PROP> 21.62006 -3760.50168 2021.73455 16.56412 1961.99729 DYNA INTERN> 676.80285 951.31374 0.00000 387.45793 324.76326 DYNA EXTERN> -1808.34257 -3713.97654 0.00000 -2555.95800 0.00000 DYNA PRESS> 0.00000 -1307.99819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100500 UPDECI: Nonbond update at step 100520 UPDECI: Nonbond update at step 100540 UPDECI: Nonbond update at step 100560 UPDECI: Nonbond update at step 100580 DYNA> 100600 201.20000 -3778.66553 1979.07384 -5757.73937 290.05833 DYNA PROP> 21.39934 -3760.37538 2038.28919 18.29015 2482.84121 DYNA INTERN> 689.18461 933.32247 0.00000 404.20903 320.43695 DYNA EXTERN> -1836.43723 -3711.21994 0.00000 -2557.23527 0.00000 DYNA PRESS> 0.00000 -1655.22747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 100600 201.20000 -3778.66553 1979.07384 -5757.73937 290.05833 DYNA PROP> 21.39934 -3756.77420 2038.28919 21.89133 2482.84121 DYNA INTERN> 689.18461 933.32247 0.00000 404.20903 320.43695 DYNA EXTERN> -1836.43723 -3711.21994 0.00000 -2557.23527 0.00000 DYNA PRESS> 0.00000 -1655.22747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100600 UPDECI: Nonbond update at step 100620 UPDECI: Nonbond update at step 100640 UPDECI: Nonbond update at step 100660 UPDECI: Nonbond update at step 100680 DYNA> 100700 201.40000 -3779.96629 2035.24140 -5815.20768 298.29039 DYNA PROP> 21.05516 -3759.18025 2092.19430 20.78604 1608.50157 DYNA INTERN> 660.42385 927.40914 0.00000 398.31876 294.38715 DYNA EXTERN> -1854.42353 -3683.76549 0.00000 -2557.55756 0.00000 DYNA PRESS> 0.00000 -1072.33438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100700 UPDECI: Nonbond update at step 100720 UPDECI: Nonbond update at step 100740 UPDECI: Nonbond update at step 100760 UPDECI: Nonbond update at step 100780 DYNA> 100800 201.60000 -3779.96084 2067.27294 -5847.23378 302.98502 DYNA PROP> 20.79943 -3758.83402 2123.40272 21.12682 1381.97408 DYNA INTERN> 642.11000 929.80503 0.00000 365.09841 319.33110 DYNA EXTERN> -1850.02035 -3704.74143 0.00000 -2548.81655 0.00000 DYNA PRESS> 0.00000 -921.31605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 100800 201.60000 -3779.96084 2067.27294 -5847.23378 302.98502 DYNA PROP> 20.79943 -3768.65137 2123.40272 11.30947 1381.97408 DYNA INTERN> 642.11000 929.80503 0.00000 365.09841 319.33110 DYNA EXTERN> -1850.02035 -3704.74143 0.00000 -2548.81655 0.00000 DYNA PRESS> 0.00000 -921.31605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100800 UPDECI: Nonbond update at step 100820 UPDECI: Nonbond update at step 100840 UPDECI: Nonbond update at step 100860 UPDECI: Nonbond update at step 100880 DYNA> 100900 201.80000 -3778.05974 2004.55992 -5782.61966 293.79363 DYNA PROP> 21.32420 -3758.78298 2062.79400 19.27676 1225.59257 DYNA INTERN> 647.43099 982.31736 0.00000 375.06041 307.03418 DYNA EXTERN> -1821.25371 -3739.20222 0.00000 -2534.00666 0.00000 DYNA PRESS> 0.00000 -817.06171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100900 UPDECI: Nonbond update at step 100920 UPDECI: Nonbond update at step 100940 UPDECI: Nonbond update at step 100960 UPDECI: Nonbond update at step 100980 DYNA> 101000 202.00000 -3778.44600 2041.86180 -5820.30781 299.26070 DYNA PROP> 20.94773 -3758.29172 2099.15553 20.15429 839.89014 DYNA INTERN> 651.92505 946.17375 0.00000 383.42684 298.83726 DYNA EXTERN> -1853.78564 -3714.75489 0.00000 -2532.13017 0.00000 DYNA PRESS> 0.00000 -559.92676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 202.00000 -3778.81814 2033.91056 -5812.72870 298.09534 AVER PROP> 21.14716 -3759.44560 2092.02234 19.37254 2107.35754 AVER INTERN> 663.58871 953.92426 0.00000 375.45342 305.32513 AVER EXTERN> -1850.94226 -3718.46606 0.00000 -2541.61190 0.00000 AVER PRESS> 0.00000 -1404.90503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 202.00000 1.35018 25.27045 26.06691 3.70370 FLUC PROP> 0.23948 0.60735 24.49212 1.32289 750.19786 FLUC INTERN> 18.95718 20.13505 0.00000 14.42178 12.11323 FLUC EXTERN> 20.46583 19.32006 0.00000 14.58734 0.00000 FLUC PRESS> 0.00000 500.13191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.06514184E-03 1.06514184E-03 E AT STEP 0 : -3759.9787 -3759.9787 CORR. COEFFICIENT : 0.50626875 0.50626875 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 101000 202.00000 -3778.44600 2041.86180 -5820.30781 299.26070 DYNA PROP> 20.94773 -3759.58367 2099.15553 18.86234 839.89014 DYNA INTERN> 651.92505 946.17375 0.00000 383.42684 298.83726 DYNA EXTERN> -1853.78564 -3714.75489 0.00000 -2532.13017 0.00000 DYNA PRESS> 0.00000 -559.92676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101000 UPDECI: Nonbond update at step 101020 UPDECI: Nonbond update at step 101040 UPDECI: Nonbond update at step 101060 UPDECI: Nonbond update at step 101080 DYNA> 101100 202.20000 -3776.59557 1995.36062 -5771.95618 292.44536 DYNA PROP> 21.46459 -3758.31648 2054.58768 18.27908 2149.92446 DYNA INTERN> 684.40800 941.78499 0.00000 392.57972 329.30728 DYNA EXTERN> -1861.97323 -3738.26486 0.00000 -2519.79810 0.00000 DYNA PRESS> 0.00000 -1433.28297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101100 UPDECI: Nonbond update at step 101120 UPDECI: Nonbond update at step 101140 UPDECI: Nonbond update at step 101160 UPDECI: Nonbond update at step 101180 DYNA> 101200 202.40000 -3778.84098 2040.15299 -5818.99396 299.01025 DYNA PROP> 21.17441 -3759.01520 2098.01340 19.82578 3425.89220 DYNA INTERN> 695.88319 923.57047 0.00000 383.30809 294.77766 DYNA EXTERN> -1864.64929 -3719.77914 0.00000 -2532.10494 0.00000 DYNA PRESS> 0.00000 -2283.92813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 101200 202.40000 -3778.84098 2040.15299 -5818.99396 299.01025 DYNA PROP> 21.17441 -3751.74374 2098.01340 27.09723 3425.89220 DYNA INTERN> 695.88319 923.57047 0.00000 383.30809 294.77766 DYNA EXTERN> -1864.64929 -3719.77914 0.00000 -2532.10494 0.00000 DYNA PRESS> 0.00000 -2283.92813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101200 UPDECI: Nonbond update at step 101220 UPDECI: Nonbond update at step 101240 UPDECI: Nonbond update at step 101260 UPDECI: Nonbond update at step 101280 DYNA> 101300 202.60000 -3776.63666 2009.34797 -5785.98463 294.49538 DYNA PROP> 21.34206 -3758.40793 2068.42379 18.22873 913.51660 DYNA INTERN> 661.56145 972.29906 0.00000 367.58344 324.63226 DYNA EXTERN> -1877.34576 -3701.13280 0.00000 -2533.58228 0.00000 DYNA PRESS> 0.00000 -609.01106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101300 UPDECI: Nonbond update at step 101320 UPDECI: Nonbond update at step 101340 UPDECI: Nonbond update at step 101360 UPDECI: Nonbond update at step 101380 DYNA> 101400 202.80000 -3778.86238 2023.59002 -5802.45240 296.58273 DYNA PROP> 21.03938 -3757.88349 2080.34734 20.97889 2595.09404 DYNA INTERN> 676.20156 941.03250 0.00000 374.42889 309.22991 DYNA EXTERN> -1862.17355 -3709.60828 0.00000 -2531.56344 0.00000 DYNA PRESS> 0.00000 -1730.06269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 101400 202.80000 -3778.86238 2023.59002 -5802.45240 296.58273 DYNA PROP> 21.03938 -3762.65528 2080.34734 16.20710 2595.09404 DYNA INTERN> 676.20156 941.03250 0.00000 374.42889 309.22991 DYNA EXTERN> -1862.17355 -3709.60828 0.00000 -2531.56344 0.00000 DYNA PRESS> 0.00000 -1730.06269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101400 UPDECI: Nonbond update at step 101420 UPDECI: Nonbond update at step 101440 UPDECI: Nonbond update at step 101460 UPDECI: Nonbond update at step 101480 DYNA> 101500 203.00000 -3777.12384 2027.55052 -5804.67436 297.16320 DYNA PROP> 21.44196 -3758.77227 2087.13734 18.35158 2654.22468 DYNA INTERN> 662.18588 983.63887 0.00000 363.56000 303.49547 DYNA EXTERN> -1852.62896 -3726.81308 0.00000 -2538.11255 0.00000 DYNA PRESS> 0.00000 -1769.48312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101500 UPDECI: Nonbond update at step 101520 UPDECI: Nonbond update at step 101540 UPDECI: Nonbond update at step 101560 UPDECI: Nonbond update at step 101580 DYNA> 101600 203.20000 -3778.64512 2029.36422 -5808.00934 297.42902 DYNA PROP> 21.17248 -3759.12539 2087.66225 19.51972 1958.83904 DYNA INTERN> 659.35830 967.70422 0.00000 371.10017 304.64721 DYNA EXTERN> -1866.48216 -3711.35709 0.00000 -2532.97999 0.00000 DYNA PRESS> 0.00000 -1305.89270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 101600 203.20000 -3778.64512 2029.36422 -5808.00934 297.42902 DYNA PROP> 21.17248 -3762.58855 2087.66225 16.05657 1958.83904 DYNA INTERN> 659.35830 967.70422 0.00000 371.10017 304.64721 DYNA EXTERN> -1866.48216 -3711.35709 0.00000 -2532.97999 0.00000 DYNA PRESS> 0.00000 -1305.89270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101600 UPDECI: Nonbond update at step 101620 UPDECI: Nonbond update at step 101640 UPDECI: Nonbond update at step 101660 UPDECI: Nonbond update at step 101680 DYNA> 101700 203.40000 -3778.69260 2056.24429 -5834.93689 301.36863 DYNA PROP> 21.37305 -3759.50679 2115.01566 19.18581 2404.85949 DYNA INTERN> 669.20995 950.72923 0.00000 394.91355 305.23164 DYNA EXTERN> -1885.48686 -3734.06545 0.00000 -2535.46896 0.00000 DYNA PRESS> 0.00000 -1603.23966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101700 UPDECI: Nonbond update at step 101720 UPDECI: Nonbond update at step 101740 UPDECI: Nonbond update at step 101760 UPDECI: Nonbond update at step 101780 DYNA> 101800 203.60000 -3779.69252 2066.77647 -5846.46899 302.91226 DYNA PROP> 21.28536 -3759.41035 2125.24924 20.28217 1581.73739 DYNA INTERN> 666.94948 926.19163 0.00000 378.54389 310.54556 DYNA EXTERN> -1845.12540 -3745.27716 0.00000 -2538.29699 0.00000 DYNA PRESS> 0.00000 -1054.49159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 101800 203.60000 -3779.69252 2066.77647 -5846.46899 302.91226 DYNA PROP> 21.28536 -3757.26914 2125.24924 22.42338 1581.73739 DYNA INTERN> 666.94948 926.19163 0.00000 378.54389 310.54556 DYNA EXTERN> -1845.12540 -3745.27716 0.00000 -2538.29699 0.00000 DYNA PRESS> 0.00000 -1054.49159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101800 UPDECI: Nonbond update at step 101820 UPDECI: Nonbond update at step 101840 UPDECI: Nonbond update at step 101860 UPDECI: Nonbond update at step 101880 DYNA> 101900 203.80000 -3781.31377 2067.26309 -5848.57686 302.98358 DYNA PROP> 20.85706 -3759.15723 2123.93461 22.15654 2442.89525 DYNA INTERN> 663.48372 915.77622 0.00000 395.66063 296.88263 DYNA EXTERN> -1844.86028 -3716.67777 0.00000 -2558.84201 0.00000 DYNA PRESS> 0.00000 -1628.59683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101900 UPDECI: Nonbond update at step 101920 UPDECI: Nonbond update at step 101940 UPDECI: Nonbond update at step 101960 UPDECI: Nonbond update at step 101980 DYNA> 102000 204.00000 -3776.42611 2047.04753 -5823.47364 300.02073 DYNA PROP> 21.72703 -3758.36483 2108.00605 18.06128 4324.80042 DYNA INTERN> 708.38459 924.36284 0.00000 391.49611 291.80618 DYNA EXTERN> -1863.06428 -3743.21833 0.00000 -2533.24076 0.00000 DYNA PRESS> 0.00000 -2883.20028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 204.00000 -3778.18360 2042.35940 -5820.54300 299.33363 AVER PROP> 21.24789 -3758.70002 2100.80770 19.48358 2055.14202 AVER INTERN> 665.73115 947.89847 0.00000 378.21292 306.42267 AVER EXTERN> -1857.35482 -3726.55715 0.00000 -2534.89623 0.00000 AVER PRESS> 0.00000 -1370.09468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 204.00000 1.17388 25.01476 25.72138 3.66623 FLUC PROP> 0.23499 0.48810 24.39587 1.12317 785.91887 FLUC INTERN> 18.00458 20.25972 0.00000 11.92058 11.89264 FLUC EXTERN> 16.37359 16.21078 0.00000 8.30171 0.00000 FLUC PRESS> 0.00000 523.94591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.67360483E-04 -9.67360483E-04 E AT STEP 0 : -3758.2159 -3758.2159 CORR. COEFFICIENT : -0.57212146 -0.57212146 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 102000 204.00000 -3776.42611 2047.04753 -5823.47364 300.02073 DYNA PROP> 21.72703 -3748.20815 2108.00605 28.21796 4324.80042 DYNA INTERN> 708.38459 924.36284 0.00000 391.49611 291.80618 DYNA EXTERN> -1863.06428 -3743.21833 0.00000 -2533.24076 0.00000 DYNA PRESS> 0.00000 -2883.20028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102000 UPDECI: Nonbond update at step 102020 UPDECI: Nonbond update at step 102040 UPDECI: Nonbond update at step 102060 UPDECI: Nonbond update at step 102080 DYNA> 102100 204.20000 -3775.87903 2007.32654 -5783.20558 294.19912 DYNA PROP> 21.73962 -3757.12939 2067.30259 18.74965 1007.48170 DYNA INTERN> 690.38901 959.30875 0.00000 389.61796 299.69563 DYNA EXTERN> -1857.63714 -3739.66044 0.00000 -2524.91935 0.00000 DYNA PRESS> 0.00000 -671.65446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102100 UPDECI: Nonbond update at step 102120 UPDECI: Nonbond update at step 102140 UPDECI: Nonbond update at step 102160 UPDECI: Nonbond update at step 102180 DYNA> 102200 204.40000 -3778.49552 2046.36175 -5824.85727 299.92022 DYNA PROP> 21.31645 -3757.27095 2104.26666 21.22457 2450.57179 DYNA INTERN> 684.34393 951.28098 0.00000 390.35507 290.42710 DYNA EXTERN> -1899.31615 -3713.96335 0.00000 -2527.98486 0.00000 DYNA PRESS> 0.00000 -1633.71453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 102200 204.40000 -3778.49552 2046.36175 -5824.85727 299.92022 DYNA PROP> 21.31645 -3766.07147 2104.26666 12.42404 2450.57179 DYNA INTERN> 684.34393 951.28098 0.00000 390.35507 290.42710 DYNA EXTERN> -1899.31615 -3713.96335 0.00000 -2527.98486 0.00000 DYNA PRESS> 0.00000 -1633.71453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102200 UPDECI: Nonbond update at step 102220 UPDECI: Nonbond update at step 102240 UPDECI: Nonbond update at step 102260 UPDECI: Nonbond update at step 102280 DYNA> 102300 204.60000 -3776.82905 2054.68055 -5831.50960 301.13945 DYNA PROP> 21.13544 -3756.45933 2112.60988 20.36972 1862.57328 DYNA INTERN> 673.85800 962.81146 0.00000 361.93211 291.28148 DYNA EXTERN> -1865.06729 -3737.19632 0.00000 -2519.12904 0.00000 DYNA PRESS> 0.00000 -1241.71552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102300 UPDECI: Nonbond update at step 102320 UPDECI: Nonbond update at step 102340 UPDECI: Nonbond update at step 102360 UPDECI: Nonbond update at step 102380 DYNA> 102400 204.80000 -3775.25432 2043.42712 -5818.68145 299.49011 DYNA PROP> 21.32478 -3755.87534 2102.33956 19.37899 1802.08955 DYNA INTERN> 658.39007 952.53697 0.00000 379.20861 296.12674 DYNA EXTERN> -1869.77007 -3728.24006 0.00000 -2506.93372 0.00000 DYNA PRESS> 0.00000 -1201.39303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 102400 204.80000 -3775.25432 2043.42712 -5818.68145 299.49011 DYNA PROP> 21.32478 -3757.24051 2102.33956 18.01381 1802.08955 DYNA INTERN> 658.39007 952.53697 0.00000 379.20861 296.12674 DYNA EXTERN> -1869.77007 -3728.24006 0.00000 -2506.93372 0.00000 DYNA PRESS> 0.00000 -1201.39303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102400 UPDECI: Nonbond update at step 102420 UPDECI: Nonbond update at step 102440 UPDECI: Nonbond update at step 102460 UPDECI: Nonbond update at step 102480 DYNA> 102500 205.00000 -3776.67254 2049.43603 -5826.10857 300.37079 DYNA PROP> 21.26323 -3756.74633 2107.87771 19.92622 2163.89279 DYNA INTERN> 660.66919 963.90100 0.00000 374.56704 324.86458 DYNA EXTERN> -1868.92742 -3754.29284 0.00000 -2526.89013 0.00000 DYNA PRESS> 0.00000 -1442.59519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102500 UPDECI: Nonbond update at step 102520 UPDECI: Nonbond update at step 102540 UPDECI: Nonbond update at step 102560 UPDECI: Nonbond update at step 102580 DYNA> 102600 205.20000 -3776.76925 2075.39133 -5852.16058 304.17487 DYNA PROP> 21.20537 -3756.70820 2133.61185 20.06105 2556.46857 DYNA INTERN> 674.31293 961.10749 0.00000 375.23072 304.37491 DYNA EXTERN> -1883.41999 -3752.17145 0.00000 -2531.59519 0.00000 DYNA PRESS> 0.00000 -1704.31238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 102600 205.20000 -3776.76925 2075.39133 -5852.16058 304.17487 DYNA PROP> 21.20537 -3758.74871 2133.61185 18.02054 2556.46857 DYNA INTERN> 674.31293 961.10749 0.00000 375.23072 304.37491 DYNA EXTERN> -1883.41999 -3752.17145 0.00000 -2531.59519 0.00000 DYNA PRESS> 0.00000 -1704.31238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102600 UPDECI: Nonbond update at step 102620 UPDECI: Nonbond update at step 102640 UPDECI: Nonbond update at step 102660 UPDECI: Nonbond update at step 102680 DYNA> 102700 205.40000 -3777.17742 2090.98470 -5868.16212 306.46028 DYNA PROP> 20.92320 -3756.04558 2147.68870 21.13184 2248.85789 DYNA INTERN> 631.20090 925.31150 0.00000 395.27458 298.47881 DYNA EXTERN> -1887.70574 -3709.49858 0.00000 -2521.22359 0.00000 DYNA PRESS> 0.00000 -1499.23859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102700 UPDECI: Nonbond update at step 102720 UPDECI: Nonbond update at step 102740 UPDECI: Nonbond update at step 102760 UPDECI: Nonbond update at step 102780 DYNA> 102800 205.60000 -3774.68700 2049.99224 -5824.67924 300.45231 DYNA PROP> 21.36423 -3755.82840 2108.79799 18.85860 1423.63852 DYNA INTERN> 655.59754 941.28950 0.00000 406.26796 317.44728 DYNA EXTERN> -1851.97956 -3782.35624 0.00000 -2510.94572 0.00000 DYNA PRESS> 0.00000 -949.09235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 102800 205.60000 -3774.68700 2049.99224 -5824.67924 300.45231 DYNA PROP> 21.36423 -3761.09210 2108.79799 13.59491 1423.63852 DYNA INTERN> 655.59754 941.28950 0.00000 406.26796 317.44728 DYNA EXTERN> -1851.97956 -3782.35624 0.00000 -2510.94572 0.00000 DYNA PRESS> 0.00000 -949.09235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102800 UPDECI: Nonbond update at step 102820 UPDECI: Nonbond update at step 102840 UPDECI: Nonbond update at step 102860 UPDECI: Nonbond update at step 102880 DYNA> 102900 205.80000 -3774.82030 2030.44079 -5805.26109 297.58680 DYNA PROP> 21.25936 -3755.48308 2088.92134 19.33722 2035.69337 DYNA INTERN> 651.44945 939.72346 0.00000 400.80971 303.59525 DYNA EXTERN> -1859.88723 -3728.34325 0.00000 -2512.60848 0.00000 DYNA PRESS> 0.00000 -1357.12891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 102900 UPDECI: Nonbond update at step 102920 UPDECI: Nonbond update at step 102940 UPDECI: Nonbond update at step 102960 UPDECI: Nonbond update at step 102980 DYNA> 103000 206.00000 -3773.72107 1998.48361 -5772.20468 292.90307 DYNA PROP> 21.27716 -3756.16595 2058.31757 17.55512 1793.54545 DYNA INTERN> 663.55091 981.83740 0.00000 382.55175 301.57075 DYNA EXTERN> -1855.77493 -3711.65735 0.00000 -2534.28320 0.00000 DYNA PRESS> 0.00000 -1195.69696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 206.00000 -3775.98665 2038.03880 -5814.02545 298.70039 AVER PROP> 21.33395 -3756.41823 2096.75146 19.56842 2038.04662 AVER INTERN> 671.69087 946.85835 0.00000 388.37628 307.42926 AVER EXTERN> -1870.32303 -3736.72623 0.00000 -2521.33095 0.00000 AVER PRESS> 0.00000 -1358.69775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 206.00000 1.33544 23.76856 24.44124 3.48358 FLUC PROP> 0.23375 0.76858 23.11229 1.11961 726.77265 FLUC INTERN> 18.62687 20.16517 0.00000 11.53117 13.17610 FLUC EXTERN> 17.56746 17.01808 0.00000 7.05582 0.00000 FLUC PRESS> 0.00000 484.51510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16773944E-03 2.16773944E-03 E AT STEP 0 : -3757.5032 -3757.5032 CORR. COEFFICIENT : 0.81418906 0.81418906 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 103000 206.00000 -3773.72107 1998.48361 -5772.20468 292.90307 DYNA PROP> 21.27716 -3751.70419 2058.31757 22.01688 1793.54545 DYNA INTERN> 663.55091 981.83740 0.00000 382.55175 301.57075 DYNA EXTERN> -1855.77493 -3711.65735 0.00000 -2534.28320 0.00000 DYNA PRESS> 0.00000 -1195.69696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103000 UPDECI: Nonbond update at step 103020 UPDECI: Nonbond update at step 103040 UPDECI: Nonbond update at step 103060 UPDECI: Nonbond update at step 103080 DYNA> 103100 206.20000 -3776.10823 2040.36606 -5816.47429 299.04148 DYNA PROP> 21.14651 -3756.56462 2098.55254 19.54361 773.51364 DYNA INTERN> 640.50723 997.77162 0.00000 385.39721 277.28586 DYNA EXTERN> -1835.05797 -3732.75116 0.00000 -2549.62709 0.00000 DYNA PRESS> 0.00000 -515.67576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103100 UPDECI: Nonbond update at step 103120 UPDECI: Nonbond update at step 103140 UPDECI: Nonbond update at step 103160 UPDECI: Nonbond update at step 103180 DYNA> 103200 206.40000 -3776.02032 2007.71354 -5783.73386 294.25584 DYNA PROP> 21.37875 -3757.75279 2066.58374 18.26752 2783.33853 DYNA INTERN> 680.78213 968.72206 0.00000 380.57586 301.77552 DYNA EXTERN> -1868.04895 -3686.72683 0.00000 -2560.81366 0.00000 DYNA PRESS> 0.00000 -1855.55902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 103200 206.40000 -3776.02032 2007.71354 -5783.73386 294.25584 DYNA PROP> 21.37875 -3752.27728 2066.58374 23.74304 2783.33853 DYNA INTERN> 680.78213 968.72206 0.00000 380.57586 301.77552 DYNA EXTERN> -1868.04895 -3686.72683 0.00000 -2560.81366 0.00000 DYNA PRESS> 0.00000 -1855.55902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103200 UPDECI: Nonbond update at step 103220 UPDECI: Nonbond update at step 103240 UPDECI: Nonbond update at step 103260 UPDECI: Nonbond update at step 103280 DYNA> 103300 206.60000 -3778.23249 2044.64837 -5822.88086 299.66910 DYNA PROP> 20.86769 -3757.42889 2100.92785 20.80360 2496.13126 DYNA INTERN> 655.83823 935.74302 0.00000 392.82888 305.55874 DYNA EXTERN> -1842.19438 -3725.49316 0.00000 -2545.16220 0.00000 DYNA PRESS> 0.00000 -1664.08751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103300 UPDECI: Nonbond update at step 103320 UPDECI: Nonbond update at step 103340 UPDECI: Nonbond update at step 103360 UPDECI: Nonbond update at step 103380 DYNA> 103400 206.80000 -3775.18950 2015.55343 -5790.74293 295.40487 DYNA PROP> 21.14331 -3755.99212 2073.92774 19.19738 1464.85419 DYNA INTERN> 645.21358 955.94241 0.00000 380.28069 329.00152 DYNA EXTERN> -1850.13705 -3723.19308 0.00000 -2527.85100 0.00000 DYNA PRESS> 0.00000 -976.56946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 103400 206.80000 -3775.18950 2015.55343 -5790.74293 295.40487 DYNA PROP> 21.14331 -3754.51076 2073.92774 20.67874 1464.85419 DYNA INTERN> 645.21358 955.94241 0.00000 380.28069 329.00152 DYNA EXTERN> -1850.13705 -3723.19308 0.00000 -2527.85100 0.00000 DYNA PRESS> 0.00000 -976.56946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103400 UPDECI: Nonbond update at step 103420 UPDECI: Nonbond update at step 103440 UPDECI: Nonbond update at step 103460 UPDECI: Nonbond update at step 103480 DYNA> 103500 207.00000 -3774.86849 2038.62813 -5813.49663 298.78676 DYNA PROP> 21.10517 -3755.60971 2096.25974 19.25878 2214.36076 DYNA INTERN> 658.55654 935.08656 0.00000 363.46098 322.93357 DYNA EXTERN> -1865.10779 -3694.23399 0.00000 -2534.19250 0.00000 DYNA PRESS> 0.00000 -1476.24051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103500 UPDECI: Nonbond update at step 103520 UPDECI: Nonbond update at step 103540 UPDECI: Nonbond update at step 103560 UPDECI: Nonbond update at step 103580 DYNA> 103600 207.20000 -3774.21390 2036.99451 -5811.20841 298.54733 DYNA PROP> 21.31773 -3755.80568 2095.84669 18.40822 1140.10831 DYNA INTERN> 672.95082 956.68744 0.00000 368.94897 312.33473 DYNA EXTERN> -1873.81554 -3714.82446 0.00000 -2533.49038 0.00000 DYNA PRESS> 0.00000 -760.07220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 103600 207.20000 -3774.21390 2036.99451 -5811.20841 298.54733 DYNA PROP> 21.31773 -3753.50004 2095.84669 20.71387 1140.10831 DYNA INTERN> 672.95082 956.68744 0.00000 368.94897 312.33473 DYNA EXTERN> -1873.81554 -3714.82446 0.00000 -2533.49038 0.00000 DYNA PRESS> 0.00000 -760.07220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103600 UPDECI: Nonbond update at step 103620 UPDECI: Nonbond update at step 103640 UPDECI: Nonbond update at step 103660 UPDECI: Nonbond update at step 103680 DYNA> 103700 207.40000 -3773.99302 2037.77166 -5811.76468 298.66123 DYNA PROP> 21.36208 -3755.60391 2096.49173 18.38911 367.34052 DYNA INTERN> 676.02400 935.44290 0.00000 379.22617 302.87122 DYNA EXTERN> -1881.02177 -3708.53446 0.00000 -2515.77275 0.00000 DYNA PRESS> 0.00000 -244.89368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103700 UPDECI: Nonbond update at step 103720 UPDECI: Nonbond update at step 103740 UPDECI: Nonbond update at step 103760 UPDECI: Nonbond update at step 103780 DYNA> 103800 207.60000 -3776.84316 2103.81345 -5880.65661 308.34049 DYNA PROP> 20.87612 -3755.45523 2159.75105 21.38793 2342.51573 DYNA INTERN> 637.61207 933.48537 0.00000 383.34926 294.11723 DYNA EXTERN> -1893.60090 -3718.74705 0.00000 -2516.87259 0.00000 DYNA PRESS> 0.00000 -1561.67715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 103800 207.60000 -3776.84316 2103.81345 -5880.65661 308.34049 DYNA PROP> 20.87612 -3763.00867 2159.75105 13.83450 2342.51573 DYNA INTERN> 637.61207 933.48537 0.00000 383.34926 294.11723 DYNA EXTERN> -1893.60090 -3718.74705 0.00000 -2516.87259 0.00000 DYNA PRESS> 0.00000 -1561.67715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103800 UPDECI: Nonbond update at step 103820 UPDECI: Nonbond update at step 103840 UPDECI: Nonbond update at step 103860 UPDECI: Nonbond update at step 103880 DYNA> 103900 207.80000 -3774.50069 2097.35009 -5871.85078 307.39321 DYNA PROP> 21.35528 -3755.18343 2155.72487 19.31726 1310.94059 DYNA INTERN> 663.09939 933.78012 0.00000 383.49971 297.38919 DYNA EXTERN> -1894.04422 -3751.26258 0.00000 -2504.31238 0.00000 DYNA PRESS> 0.00000 -873.96040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 103900 UPDECI: Nonbond update at step 103920 UPDECI: Nonbond update at step 103940 UPDECI: Nonbond update at step 103960 UPDECI: Nonbond update at step 103980 DYNA> 104000 208.00000 -3774.39571 2056.74636 -5831.14207 301.44222 DYNA PROP> 21.27659 -3755.05449 2115.23772 19.34122 236.09694 DYNA INTERN> 625.84594 992.09425 0.00000 383.05473 288.37358 DYNA EXTERN> -1888.49800 -3726.66877 0.00000 -2505.34379 0.00000 DYNA PRESS> 0.00000 -157.39796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 208.00000 -3775.50718 2038.03388 -5813.54106 298.69967 AVER PROP> 21.18571 -3756.16735 2096.04864 19.33983 2157.21534 AVER INTERN> 664.04184 952.10135 0.00000 381.63857 307.63736 AVER EXTERN> -1867.57191 -3719.26793 0.00000 -2532.12034 0.00000 AVER PRESS> 0.00000 -1438.14356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 208.00000 1.38314 25.18409 25.64682 3.69105 FLUC PROP> 0.21704 0.91203 24.56846 1.16132 700.79026 FLUC INTERN> 16.87924 20.17527 0.00000 12.52552 12.37959 FLUC EXTERN> 21.49573 20.39147 0.00000 17.86288 0.00000 FLUC PRESS> 0.00000 467.19351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.51112671E-03 2.51112671E-03 E AT STEP 0 : -3757.4242 -3757.4242 CORR. COEFFICIENT : 0.79482057 0.79482057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 104000 208.00000 -3774.39571 2056.74636 -5831.14207 301.44222 DYNA PROP> 21.27659 -3750.12422 2115.23772 24.27149 236.09694 DYNA INTERN> 625.84594 992.09425 0.00000 383.05473 288.37358 DYNA EXTERN> -1888.49800 -3726.66877 0.00000 -2505.34379 0.00000 DYNA PRESS> 0.00000 -157.39796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104000 UPDECI: Nonbond update at step 104020 UPDECI: Nonbond update at step 104040 UPDECI: Nonbond update at step 104060 UPDECI: Nonbond update at step 104080 DYNA> 104100 208.20000 -3776.28868 2026.30940 -5802.59808 296.98129 DYNA PROP> 21.04045 -3755.12659 2082.93826 21.16209 3288.54133 DYNA INTERN> 655.95292 960.92289 0.00000 411.15929 300.77510 DYNA EXTERN> -1893.47813 -3711.87517 0.00000 -2526.05498 0.00000 DYNA PRESS> 0.00000 -2192.36089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104100 UPDECI: Nonbond update at step 104120 UPDECI: Nonbond update at step 104140 UPDECI: Nonbond update at step 104160 UPDECI: Nonbond update at step 104180 DYNA> 104200 208.40000 -3774.48949 1999.63004 -5774.11953 293.07110 DYNA PROP> 21.33901 -3755.20666 2057.83113 19.28283 2658.77748 DYNA INTERN> 680.62930 955.90374 0.00000 387.55259 323.63731 DYNA EXTERN> -1896.22865 -3691.60157 0.00000 -2534.01225 0.00000 DYNA PRESS> 0.00000 -1772.51832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 104200 208.40000 -3774.48949 1999.63004 -5774.11953 293.07110 DYNA PROP> 21.33901 -3753.01325 2057.83113 21.47624 2658.77748 DYNA INTERN> 680.62930 955.90374 0.00000 387.55259 323.63731 DYNA EXTERN> -1896.22865 -3691.60157 0.00000 -2534.01225 0.00000 DYNA PRESS> 0.00000 -1772.51832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104200 UPDECI: Nonbond update at step 104220 UPDECI: Nonbond update at step 104240 UPDECI: Nonbond update at step 104260 UPDECI: Nonbond update at step 104280 DYNA> 104300 208.60000 -3774.73997 2049.26714 -5824.00711 300.34604 DYNA PROP> 21.24908 -3755.09696 2107.52623 19.64301 1575.32980 DYNA INTERN> 663.72275 934.80561 0.00000 390.00587 317.90084 DYNA EXTERN> -1867.56454 -3738.30326 0.00000 -2524.57439 0.00000 DYNA PRESS> 0.00000 -1050.21987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104300 UPDECI: Nonbond update at step 104320 UPDECI: Nonbond update at step 104340 UPDECI: Nonbond update at step 104360 UPDECI: Nonbond update at step 104380 DYNA> 104400 208.80000 -3773.33802 2016.12198 -5789.46000 295.48820 DYNA PROP> 21.37251 -3754.80398 2074.98165 18.53404 2514.78473 DYNA INTERN> 665.98536 965.26950 0.00000 371.20529 320.01611 DYNA EXTERN> -1852.13357 -3726.20298 0.00000 -2533.59972 0.00000 DYNA PRESS> 0.00000 -1676.52315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 104400 208.80000 -3773.33802 2016.12198 -5789.46000 295.48820 DYNA PROP> 21.37251 -3763.56408 2074.98165 9.77394 2514.78473 DYNA INTERN> 665.98536 965.26950 0.00000 371.20529 320.01611 DYNA EXTERN> -1852.13357 -3726.20298 0.00000 -2533.59972 0.00000 DYNA PRESS> 0.00000 -1676.52315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104400 UPDECI: Nonbond update at step 104420 UPDECI: Nonbond update at step 104440 UPDECI: Nonbond update at step 104460 UPDECI: Nonbond update at step 104480 DYNA> 104500 209.00000 -3776.00285 2044.98054 -5820.98338 299.71779 DYNA PROP> 21.02116 -3754.67595 2100.88927 21.32690 1999.48241 DYNA INTERN> 643.88606 950.16248 0.00000 371.76554 320.53737 DYNA EXTERN> -1852.13133 -3721.47239 0.00000 -2533.73111 0.00000 DYNA PRESS> 0.00000 -1332.98827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104500 UPDECI: Nonbond update at step 104520 UPDECI: Nonbond update at step 104540 UPDECI: Nonbond update at step 104560 UPDECI: Nonbond update at step 104580 DYNA> 104600 209.20000 -3773.24334 2030.35921 -5803.60255 297.57485 DYNA PROP> 21.14022 -3754.16713 2088.32202 19.07621 443.18479 DYNA INTERN> 653.90829 958.03957 0.00000 360.69761 305.25227 DYNA EXTERN> -1833.50374 -3724.89239 0.00000 -2523.10416 0.00000 DYNA PRESS> 0.00000 -295.45653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 104600 209.20000 -3773.24334 2030.35921 -5803.60255 297.57485 DYNA PROP> 21.14022 -3752.73136 2088.32202 20.51198 443.18479 DYNA INTERN> 653.90829 958.03957 0.00000 360.69761 305.25227 DYNA EXTERN> -1833.50374 -3724.89239 0.00000 -2523.10416 0.00000 DYNA PRESS> 0.00000 -295.45653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104600 UPDECI: Nonbond update at step 104620 UPDECI: Nonbond update at step 104640 UPDECI: Nonbond update at step 104660 UPDECI: Nonbond update at step 104680 DYNA> 104700 209.40000 -3771.63848 2018.20661 -5789.84509 295.79373 DYNA PROP> 21.59573 -3754.54210 2078.01003 17.09638 1091.18632 DYNA INTERN> 680.81969 943.05108 0.00000 358.92156 309.89108 DYNA EXTERN> -1840.50619 -3713.32138 0.00000 -2528.70094 0.00000 DYNA PRESS> 0.00000 -727.45755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104700 UPDECI: Nonbond update at step 104720 UPDECI: Nonbond update at step 104740 UPDECI: Nonbond update at step 104760 UPDECI: Nonbond update at step 104780 DYNA> 104800 209.60000 -3772.80563 2057.24915 -5830.05477 301.51591 DYNA PROP> 21.33838 -3754.17711 2115.82785 18.62852 3169.96668 DYNA INTERN> 681.65315 958.64821 0.00000 351.34375 326.21050 DYNA EXTERN> -1907.22767 -3714.80554 0.00000 -2525.87717 0.00000 DYNA PRESS> 0.00000 -2113.31112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 104800 209.60000 -3772.80563 2057.24915 -5830.05477 301.51591 DYNA PROP> 21.33838 -3754.88893 2115.82785 17.91669 3169.96668 DYNA INTERN> 681.65315 958.64821 0.00000 351.34375 326.21050 DYNA EXTERN> -1907.22767 -3714.80554 0.00000 -2525.87717 0.00000 DYNA PRESS> 0.00000 -2113.31112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104800 UPDECI: Nonbond update at step 104820 UPDECI: Nonbond update at step 104840 UPDECI: Nonbond update at step 104860 UPDECI: Nonbond update at step 104880 DYNA> 104900 209.80000 -3770.33543 1972.16521 -5742.50064 289.04578 DYNA PROP> 21.83416 -3754.10276 2032.58245 16.23267 2511.75647 DYNA INTERN> 704.47790 986.68392 0.00000 372.81225 325.98746 DYNA EXTERN> -1889.63088 -3721.04268 0.00000 -2521.78861 0.00000 DYNA PRESS> 0.00000 -1674.50431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 104900 UPDECI: Nonbond update at step 104920 UPDECI: Nonbond update at step 104940 UPDECI: Nonbond update at step 104960 UPDECI: Nonbond update at step 104980 DYNA> 105000 210.00000 -3772.63989 2058.26500 -5830.90489 301.66479 DYNA PROP> 21.10648 -3752.44953 2115.76825 20.19036 1743.34227 DYNA INTERN> 662.57443 955.79133 0.00000 365.56057 310.08660 DYNA EXTERN> -1887.28074 -3728.23743 0.00000 -2509.39966 0.00000 DYNA PRESS> 0.00000 -1162.22818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 210.00000 -3773.93521 2042.90431 -5816.83952 299.41349 AVER PROP> 21.21454 -3754.56016 2101.02772 19.37504 2126.53226 AVER INTERN> 667.22068 950.77547 0.00000 374.35741 311.29934 AVER EXTERN> -1877.49230 -3716.48668 0.00000 -2526.51344 0.00000 AVER PRESS> 0.00000 -1417.68818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 210.00000 1.27461 24.55846 25.23216 3.59935 FLUC PROP> 0.21931 0.65630 23.86481 1.17232 726.63685 FLUC INTERN> 16.99920 20.01134 0.00000 15.20812 11.84930 FLUC EXTERN> 19.67902 16.03544 0.00000 7.64897 0.00000 FLUC PRESS> 0.00000 484.42457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98569252E-03 1.98569252E-03 E AT STEP 0 : -3755.5540 -3755.5540 CORR. COEFFICIENT : 0.87341044 0.87341044 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 105000 210.00000 -3772.63989 2058.26500 -5830.90489 301.66479 DYNA PROP> 21.10648 -3746.20574 2115.76825 26.43415 1743.34227 DYNA INTERN> 662.57443 955.79133 0.00000 365.56057 310.08660 DYNA EXTERN> -1887.28074 -3728.23743 0.00000 -2509.39966 0.00000 DYNA PRESS> 0.00000 -1162.22818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105000 UPDECI: Nonbond update at step 105020 UPDECI: Nonbond update at step 105040 UPDECI: Nonbond update at step 105060 UPDECI: Nonbond update at step 105080 DYNA> 105100 210.20000 -3773.44058 2058.45688 -5831.89746 301.69291 DYNA PROP> 21.19659 -3752.53962 2115.83484 20.90096 2450.40006 DYNA INTERN> 674.14735 969.58235 0.00000 354.79587 289.50515 DYNA EXTERN> -1862.15727 -3754.51775 0.00000 -2503.25316 0.00000 DYNA PRESS> 0.00000 -1633.60004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105100 UPDECI: Nonbond update at step 105120 UPDECI: Nonbond update at step 105140 UPDECI: Nonbond update at step 105160 UPDECI: Nonbond update at step 105180 DYNA> 105200 210.40000 -3772.95457 2041.95583 -5814.91041 299.27448 DYNA PROP> 21.26900 -3752.49266 2100.04869 20.46192 1070.42363 DYNA INTERN> 666.30972 951.49857 0.00000 382.98675 314.61411 DYNA EXTERN> -1873.35619 -3741.98424 0.00000 -2514.97913 0.00000 DYNA PRESS> 0.00000 -713.61576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 105200 210.40000 -3772.95457 2041.95583 -5814.91041 299.27448 DYNA PROP> 21.26900 -3760.24661 2100.04869 12.70796 1070.42363 DYNA INTERN> 666.30972 951.49857 0.00000 382.98675 314.61411 DYNA EXTERN> -1873.35619 -3741.98424 0.00000 -2514.97913 0.00000 DYNA PRESS> 0.00000 -713.61576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105200 UPDECI: Nonbond update at step 105220 UPDECI: Nonbond update at step 105240 UPDECI: Nonbond update at step 105260 UPDECI: Nonbond update at step 105280 DYNA> 105300 210.60000 -3772.86911 2060.52566 -5833.39477 301.99612 DYNA PROP> 21.15955 -3752.72382 2119.29468 20.14528 2551.61001 DYNA INTERN> 647.57612 947.48383 0.00000 387.65774 330.68103 DYNA EXTERN> -1879.76012 -3739.85870 0.00000 -2527.17466 0.00000 DYNA PRESS> 0.00000 -1701.07334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105300 UPDECI: Nonbond update at step 105320 UPDECI: Nonbond update at step 105340 UPDECI: Nonbond update at step 105360 UPDECI: Nonbond update at step 105380 DYNA> 105400 210.80000 -3772.37427 2040.87329 -5813.24757 299.11582 DYNA PROP> 21.31106 -3752.27326 2100.27046 20.10101 1691.03200 DYNA INTERN> 678.98270 951.76500 0.00000 381.92820 291.83147 DYNA EXTERN> -1863.41040 -3721.34194 0.00000 -2533.00260 0.00000 DYNA PRESS> 0.00000 -1127.35467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 105400 210.80000 -3772.37427 2040.87329 -5813.24757 299.11582 DYNA PROP> 21.31106 -3754.38320 2100.27046 17.99108 1691.03200 DYNA INTERN> 678.98270 951.76500 0.00000 381.92820 291.83147 DYNA EXTERN> -1863.41040 -3721.34194 0.00000 -2533.00260 0.00000 DYNA PRESS> 0.00000 -1127.35467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105400 UPDECI: Nonbond update at step 105420 UPDECI: Nonbond update at step 105440 UPDECI: Nonbond update at step 105460 UPDECI: Nonbond update at step 105480 DYNA> 105500 211.00000 -3772.71167 2047.06064 -5819.77231 300.02265 DYNA PROP> 21.50188 -3752.73384 2107.01384 19.97783 2203.79567 DYNA INTERN> 693.74603 937.91859 0.00000 373.96169 306.93758 DYNA EXTERN> -1851.12199 -3756.98789 0.00000 -2524.22633 0.00000 DYNA PRESS> 0.00000 -1469.19711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105500 UPDECI: Nonbond update at step 105520 UPDECI: Nonbond update at step 105540 UPDECI: Nonbond update at step 105560 UPDECI: Nonbond update at step 105580 DYNA> 105600 211.20000 -3773.04344 2025.51856 -5798.56199 296.86539 DYNA PROP> 21.32237 -3752.70893 2084.55924 20.33451 1534.41520 DYNA INTERN> 659.18607 953.83513 0.00000 370.09262 321.24012 DYNA EXTERN> -1843.98177 -3731.35887 0.00000 -2527.57529 0.00000 DYNA PRESS> 0.00000 -1022.94347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 105600 211.20000 -3773.04344 2025.51856 -5798.56199 296.86539 DYNA PROP> 21.32237 -3747.21026 2084.55924 25.83318 1534.41520 DYNA INTERN> 659.18607 953.83513 0.00000 370.09262 321.24012 DYNA EXTERN> -1843.98177 -3731.35887 0.00000 -2527.57529 0.00000 DYNA PRESS> 0.00000 -1022.94347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105600 UPDECI: Nonbond update at step 105620 UPDECI: Nonbond update at step 105640 UPDECI: Nonbond update at step 105660 UPDECI: Nonbond update at step 105680 DYNA> 105700 211.40000 -3773.78931 2054.69118 -5828.48049 301.14100 DYNA PROP> 21.21210 -3752.10098 2112.80827 21.68833 1855.79125 DYNA INTERN> 653.05726 907.55750 0.00000 385.22681 345.08142 DYNA EXTERN> -1863.34397 -3737.14990 0.00000 -2518.90962 0.00000 DYNA PRESS> 0.00000 -1237.19417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105700 UPDECI: Nonbond update at step 105720 UPDECI: Nonbond update at step 105740 UPDECI: Nonbond update at step 105760 UPDECI: Nonbond update at step 105780 DYNA> 105800 211.60000 -3771.02868 1994.63968 -5765.66836 292.33970 DYNA PROP> 21.72699 -3752.07257 2054.86070 18.95611 2384.87720 DYNA INTERN> 714.29814 916.76869 0.00000 401.10901 314.07306 DYNA EXTERN> -1874.26860 -3723.93519 0.00000 -2513.71348 0.00000 DYNA PRESS> 0.00000 -1589.91813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 105800 211.60000 -3771.02868 1994.63968 -5765.66836 292.33970 DYNA PROP> 21.72699 -3756.37594 2054.86070 14.65274 2384.87720 DYNA INTERN> 714.29814 916.76869 0.00000 401.10901 314.07306 DYNA EXTERN> -1874.26860 -3723.93519 0.00000 -2513.71348 0.00000 DYNA PRESS> 0.00000 -1589.91813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105800 UPDECI: Nonbond update at step 105820 UPDECI: Nonbond update at step 105840 UPDECI: Nonbond update at step 105860 UPDECI: Nonbond update at step 105880 DYNA> 105900 211.80000 -3771.47969 2030.91850 -5802.39819 297.65682 DYNA PROP> 21.64961 -3752.03876 2091.39168 19.44093 1651.61983 DYNA INTERN> 673.21546 943.08348 0.00000 407.05656 304.72798 DYNA EXTERN> -1871.11146 -3746.80523 0.00000 -2512.56498 0.00000 DYNA PRESS> 0.00000 -1101.07989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105900 UPDECI: Nonbond update at step 105920 UPDECI: Nonbond update at step 105940 UPDECI: Nonbond update at step 105960 UPDECI: Nonbond update at step 105980 DYNA> 106000 212.00000 -3773.71935 2090.27612 -5863.99546 306.35643 DYNA PROP> 21.04163 -3751.13414 2147.77327 22.58521 884.58103 DYNA INTERN> 658.22953 898.72577 0.00000 382.46833 315.71141 DYNA EXTERN> -1885.09923 -3719.89402 0.00000 -2514.13724 0.00000 DYNA PRESS> 0.00000 -589.72068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 212.00000 -3772.05322 2038.05262 -5810.10584 298.70241 AVER PROP> 21.47494 -3752.22766 2097.53798 19.82556 2071.31697 AVER INTERN> 678.29268 945.92294 0.00000 383.85625 310.48970 AVER EXTERN> -1876.65581 -3733.25204 0.00000 -2518.75955 0.00000 AVER PRESS> 0.00000 -1380.87798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 212.00000 1.20210 24.33700 25.05439 3.56690 FLUC PROP> 0.23800 0.47460 23.58947 1.24044 744.78380 FLUC INTERN> 18.99059 20.47289 0.00000 11.22692 12.06760 FLUC EXTERN> 18.48606 20.61882 0.00000 10.92037 0.00000 FLUC PRESS> 0.00000 496.52253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.01463850E-04 7.01463850E-04 E AT STEP 0 : -3752.5787 -3752.5787 CORR. COEFFICIENT : 0.42666779 0.42666779 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 106000 212.00000 -3773.71935 2090.27612 -5863.99546 306.35643 DYNA PROP> 21.04163 -3757.06361 2147.77327 16.65573 884.58103 DYNA INTERN> 658.22953 898.72577 0.00000 382.46833 315.71141 DYNA EXTERN> -1885.09923 -3719.89402 0.00000 -2514.13724 0.00000 DYNA PRESS> 0.00000 -589.72068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106000 UPDECI: Nonbond update at step 106020 UPDECI: Nonbond update at step 106040 UPDECI: Nonbond update at step 106060 UPDECI: Nonbond update at step 106080 DYNA> 106100 212.20000 -3770.00331 2037.08850 -5807.09181 298.56111 DYNA PROP> 22.07585 -3751.58458 2099.06585 18.41873 2399.27621 DYNA INTERN> 702.15621 917.16859 0.00000 376.97176 286.18460 DYNA EXTERN> -1841.43773 -3732.36741 0.00000 -2515.76782 0.00000 DYNA PRESS> 0.00000 -1599.51748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106100 UPDECI: Nonbond update at step 106120 UPDECI: Nonbond update at step 106140 UPDECI: Nonbond update at step 106160 UPDECI: Nonbond update at step 106180 DYNA> 106200 212.40000 -3772.40951 2032.09702 -5804.50653 297.82954 DYNA PROP> 21.41407 -3751.57454 2091.39351 20.83497 1251.17277 DYNA INTERN> 675.12797 958.10116 0.00000 360.91870 314.27143 DYNA EXTERN> -1866.34100 -3746.54376 0.00000 -2500.04104 0.00000 DYNA PRESS> 0.00000 -834.11518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 106200 212.40000 -3772.40951 2032.09702 -5804.50653 297.82954 DYNA PROP> 21.41407 -3750.11324 2091.39351 22.29627 1251.17277 DYNA INTERN> 675.12797 958.10116 0.00000 360.91870 314.27143 DYNA EXTERN> -1866.34100 -3746.54376 0.00000 -2500.04104 0.00000 DYNA PRESS> 0.00000 -834.11518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106200 UPDECI: Nonbond update at step 106220 UPDECI: Nonbond update at step 106240 UPDECI: Nonbond update at step 106260 UPDECI: Nonbond update at step 106280 DYNA> 106300 212.60000 -3772.35274 2028.53764 -5800.89038 297.30787 DYNA PROP> 21.29370 -3751.48249 2088.15377 20.87025 2359.26589 DYNA INTERN> 666.97996 961.83124 0.00000 370.58838 312.00314 DYNA EXTERN> -1874.45410 -3724.88421 0.00000 -2512.95479 0.00000 DYNA PRESS> 0.00000 -1572.84393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106300 UPDECI: Nonbond update at step 106320 UPDECI: Nonbond update at step 106340 UPDECI: Nonbond update at step 106360 UPDECI: Nonbond update at step 106380 DYNA> 106400 212.80000 -3769.68227 2027.33405 -5797.01632 297.13147 DYNA PROP> 21.96333 -3752.33113 2090.02329 17.35114 2279.23466 DYNA INTERN> 699.59144 936.04089 0.00000 361.83019 311.51659 DYNA EXTERN> -1889.60377 -3687.34649 0.00000 -2529.04518 0.00000 DYNA PRESS> 0.00000 -1519.48977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 106400 212.80000 -3769.68227 2027.33405 -5797.01632 297.13147 DYNA PROP> 21.96333 -3740.81944 2090.02329 28.86283 2279.23466 DYNA INTERN> 699.59144 936.04089 0.00000 361.83019 311.51659 DYNA EXTERN> -1889.60377 -3687.34649 0.00000 -2529.04518 0.00000 DYNA PRESS> 0.00000 -1519.48977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106400 UPDECI: Nonbond update at step 106420 UPDECI: Nonbond update at step 106440 UPDECI: Nonbond update at step 106460 UPDECI: Nonbond update at step 106480 DYNA> 106500 213.00000 -3772.81291 2045.11708 -5817.92999 299.73780 DYNA PROP> 21.34163 -3752.10452 2104.62140 20.70839 2504.91885 DYNA INTERN> 646.10162 977.51059 0.00000 368.43879 318.97603 DYNA EXTERN> -1880.05323 -3704.80674 0.00000 -2544.09705 0.00000 DYNA PRESS> 0.00000 -1669.94590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106500 UPDECI: Nonbond update at step 106520 UPDECI: Nonbond update at step 106540 UPDECI: Nonbond update at step 106560 UPDECI: Nonbond update at step 106580 DYNA> 106600 213.20000 -3774.30818 2031.31211 -5805.62029 297.71451 DYNA PROP> 21.08954 -3751.74498 2089.31352 22.56320 2648.11436 DYNA INTERN> 661.44697 966.95066 0.00000 368.31560 278.64700 DYNA EXTERN> -1858.00891 -3692.30361 0.00000 -2530.66799 0.00000 DYNA PRESS> 0.00000 -1765.40957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 106600 213.20000 -3774.30818 2031.31211 -5805.62029 297.71451 DYNA PROP> 21.08954 -3759.75185 2089.31352 14.55633 2648.11436 DYNA INTERN> 661.44697 966.95066 0.00000 368.31560 278.64700 DYNA EXTERN> -1858.00891 -3692.30361 0.00000 -2530.66799 0.00000 DYNA PRESS> 0.00000 -1765.40957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106600 UPDECI: Nonbond update at step 106620 UPDECI: Nonbond update at step 106640 UPDECI: Nonbond update at step 106660 UPDECI: Nonbond update at step 106680 DYNA> 106700 213.40000 -3771.75919 1993.36443 -5765.12361 292.15279 DYNA PROP> 21.41593 -3751.47166 2053.49367 20.28753 3528.33333 DYNA INTERN> 680.82254 959.64964 0.00000 389.33729 329.29880 DYNA EXTERN> -1908.71782 -3692.42417 0.00000 -2523.08989 0.00000 DYNA PRESS> 0.00000 -2352.22222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106700 UPDECI: Nonbond update at step 106720 UPDECI: Nonbond update at step 106740 UPDECI: Nonbond update at step 106760 UPDECI: Nonbond update at step 106780 DYNA> 106800 213.60000 -3770.93836 2051.51427 -5822.45263 300.67539 DYNA PROP> 21.42117 -3750.83672 2111.58131 20.10164 3210.90705 DYNA INTERN> 683.69127 915.77225 0.00000 381.72654 300.34466 DYNA EXTERN> -1876.31409 -3717.51192 0.00000 -2510.16134 0.00000 DYNA PRESS> 0.00000 -2140.60470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 106800 213.60000 -3770.93836 2051.51427 -5822.45263 300.67539 DYNA PROP> 21.42117 -3748.70922 2111.58131 22.22914 3210.90705 DYNA INTERN> 683.69127 915.77225 0.00000 381.72654 300.34466 DYNA EXTERN> -1876.31409 -3717.51192 0.00000 -2510.16134 0.00000 DYNA PRESS> 0.00000 -2140.60470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106800 UPDECI: Nonbond update at step 106820 UPDECI: Nonbond update at step 106840 UPDECI: Nonbond update at step 106860 UPDECI: Nonbond update at step 106880 DYNA> 106900 213.80000 -3771.34738 2055.89644 -5827.24383 301.31765 DYNA PROP> 21.56931 -3751.18163 2115.65970 20.16575 2112.80326 DYNA INTERN> 655.82711 935.90988 0.00000 365.92423 333.48425 DYNA EXTERN> -1895.07954 -3712.42348 0.00000 -2510.88627 0.00000 DYNA PRESS> 0.00000 -1408.53551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 106900 UPDECI: Nonbond update at step 106920 UPDECI: Nonbond update at step 106940 UPDECI: Nonbond update at step 106960 UPDECI: Nonbond update at step 106980 DYNA> 107000 214.00000 -3771.46409 2046.08518 -5817.54926 299.87968 DYNA PROP> 21.63697 -3750.87589 2105.80434 20.58820 913.38261 DYNA INTERN> 690.22712 918.71083 0.00000 394.39510 318.39367 DYNA EXTERN> -1917.21005 -3707.92575 0.00000 -2514.14018 0.00000 DYNA PRESS> 0.00000 -608.92174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 214.00000 -3771.54620 2038.93466 -5810.48086 298.83169 AVER PROP> 21.55318 -3751.47106 2099.15932 20.07514 2132.89018 AVER INTERN> 677.48184 946.51628 0.00000 373.89988 306.19838 AVER EXTERN> -1879.12002 -3716.01530 0.00000 -2519.44190 0.00000 AVER PRESS> 0.00000 -1421.92679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 214.00000 1.25464 26.43599 27.18311 3.87453 FLUC PROP> 0.23935 0.47130 25.74347 1.28034 771.75460 FLUC INTERN> 18.28749 19.43641 0.00000 12.14604 13.00079 FLUC EXTERN> 19.24382 20.74644 0.00000 11.88223 0.00000 FLUC PRESS> 0.00000 514.50307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.34419690E-04 5.34419690E-04 E AT STEP 0 : -3751.7385 -3751.7385 CORR. COEFFICIENT : 0.32733674 0.32733674 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 107000 214.00000 -3771.46409 2046.08518 -5817.54926 299.87968 DYNA PROP> 21.63697 -3748.83832 2105.80434 22.62576 913.38261 DYNA INTERN> 690.22712 918.71083 0.00000 394.39510 318.39367 DYNA EXTERN> -1917.21005 -3707.92575 0.00000 -2514.14018 0.00000 DYNA PRESS> 0.00000 -608.92174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107000 UPDECI: Nonbond update at step 107020 UPDECI: Nonbond update at step 107040 UPDECI: Nonbond update at step 107060 UPDECI: Nonbond update at step 107080 DYNA> 107100 214.20000 -3770.86598 2039.27128 -5810.13727 298.88102 DYNA PROP> 21.61596 -3751.33261 2100.50538 19.53337 2953.46164 DYNA INTERN> 693.97425 928.73125 0.00000 396.02914 305.71896 DYNA EXTERN> -1915.32556 -3695.30571 0.00000 -2523.95960 0.00000 DYNA PRESS> 0.00000 -1968.97443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107100 UPDECI: Nonbond update at step 107120 UPDECI: Nonbond update at step 107140 UPDECI: Nonbond update at step 107160 UPDECI: Nonbond update at step 107180 DYNA> 107200 214.40000 -3773.73743 2064.89309 -5838.63052 302.63622 DYNA PROP> 21.31056 -3751.51718 2123.92832 22.22025 1271.00341 DYNA INTERN> 671.14447 952.10815 0.00000 374.14528 307.46153 DYNA EXTERN> -1893.43982 -3736.13042 0.00000 -2513.91971 0.00000 DYNA PRESS> 0.00000 -847.33561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 107200 214.40000 -3773.73743 2064.89309 -5838.63052 302.63622 DYNA PROP> 21.31056 -3758.82028 2123.92832 14.91715 1271.00341 DYNA INTERN> 671.14447 952.10815 0.00000 374.14528 307.46153 DYNA EXTERN> -1893.43982 -3736.13042 0.00000 -2513.91971 0.00000 DYNA PRESS> 0.00000 -847.33561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107200 UPDECI: Nonbond update at step 107220 UPDECI: Nonbond update at step 107240 UPDECI: Nonbond update at step 107260 UPDECI: Nonbond update at step 107280 DYNA> 107300 214.60000 -3772.83605 2063.71864 -5836.55469 302.46409 DYNA PROP> 21.35284 -3750.75833 2123.42342 22.07773 2773.01161 DYNA INTERN> 653.13499 940.59615 0.00000 386.95608 314.72528 DYNA EXTERN> -1897.46931 -3713.59874 0.00000 -2520.89914 0.00000 DYNA PRESS> 0.00000 -1848.67441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107300 UPDECI: Nonbond update at step 107320 UPDECI: Nonbond update at step 107340 UPDECI: Nonbond update at step 107360 UPDECI: Nonbond update at step 107380 DYNA> 107400 214.80000 -3769.92029 2050.07007 -5819.99036 300.46372 DYNA PROP> 21.78833 -3749.92178 2111.12566 19.99851 1842.56896 DYNA INTERN> 685.10785 931.66567 0.00000 366.24626 329.79639 DYNA EXTERN> -1864.52697 -3749.28098 0.00000 -2518.99859 0.00000 DYNA PRESS> 0.00000 -1228.37931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 107400 214.80000 -3769.92029 2050.07007 -5819.99036 300.46372 DYNA PROP> 21.78833 -3745.97921 2111.12566 23.94108 1842.56896 DYNA INTERN> 685.10785 931.66567 0.00000 366.24626 329.79639 DYNA EXTERN> -1864.52697 -3749.28098 0.00000 -2518.99859 0.00000 DYNA PRESS> 0.00000 -1228.37931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107400 UPDECI: Nonbond update at step 107420 UPDECI: Nonbond update at step 107440 UPDECI: Nonbond update at step 107460 UPDECI: Nonbond update at step 107480 DYNA> 107500 215.00000 -3770.65727 2013.90873 -5784.56600 295.16382 DYNA PROP> 21.66511 -3749.76358 2074.59161 20.89370 2890.00859 DYNA INTERN> 682.60144 975.86078 0.00000 381.45635 316.64493 DYNA EXTERN> -1891.33018 -3725.37539 0.00000 -2524.42393 0.00000 DYNA PRESS> 0.00000 -1926.67239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107500 UPDECI: Nonbond update at step 107520 UPDECI: Nonbond update at step 107540 UPDECI: Nonbond update at step 107560 UPDECI: Nonbond update at step 107580 DYNA> 107600 215.20000 -3770.37314 2032.86245 -5803.23559 297.94173 DYNA PROP> 21.62396 -3749.91792 2092.99444 20.45522 2269.34316 DYNA INTERN> 678.86135 927.43470 0.00000 375.49499 329.27103 DYNA EXTERN> -1870.32382 -3724.52359 0.00000 -2519.45025 0.00000 DYNA PRESS> 0.00000 -1512.89544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 107600 215.20000 -3770.37314 2032.86245 -5803.23559 297.94173 DYNA PROP> 21.62396 -3755.13606 2092.99444 15.23709 2269.34316 DYNA INTERN> 678.86135 927.43470 0.00000 375.49499 329.27103 DYNA EXTERN> -1870.32382 -3724.52359 0.00000 -2519.45025 0.00000 DYNA PRESS> 0.00000 -1512.89544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107600 UPDECI: Nonbond update at step 107620 UPDECI: Nonbond update at step 107640 UPDECI: Nonbond update at step 107660 UPDECI: Nonbond update at step 107680 DYNA> 107700 215.40000 -3770.16555 2037.20312 -5807.36866 298.57791 DYNA PROP> 21.60027 -3749.94928 2097.03871 20.21627 1759.65509 DYNA INTERN> 688.00059 949.84168 0.00000 363.75297 301.47089 DYNA EXTERN> -1899.94538 -3684.85619 0.00000 -2525.63323 0.00000 DYNA PRESS> 0.00000 -1173.10339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107700 UPDECI: Nonbond update at step 107720 UPDECI: Nonbond update at step 107740 UPDECI: Nonbond update at step 107760 UPDECI: Nonbond update at step 107780 DYNA> 107800 215.60000 -3769.84069 2051.90606 -5821.74675 300.73281 DYNA PROP> 21.60660 -3749.31235 2111.38692 20.52834 2894.07918 DYNA INTERN> 681.56315 951.86652 0.00000 361.21830 303.78268 DYNA EXTERN> -1900.35274 -3704.51710 0.00000 -2515.30757 0.00000 DYNA PRESS> 0.00000 -1929.38612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 107800 215.60000 -3769.84069 2051.90606 -5821.74675 300.73281 DYNA PROP> 21.60660 -3751.44344 2111.38692 18.39725 2894.07918 DYNA INTERN> 681.56315 951.86652 0.00000 361.21830 303.78268 DYNA EXTERN> -1900.35274 -3704.51710 0.00000 -2515.30757 0.00000 DYNA PRESS> 0.00000 -1929.38612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107800 UPDECI: Nonbond update at step 107820 UPDECI: Nonbond update at step 107840 UPDECI: Nonbond update at step 107860 UPDECI: Nonbond update at step 107880 DYNA> 107900 215.80000 -3766.93722 2003.32600 -5770.26322 293.61279 DYNA PROP> 22.14294 -3749.81462 2066.22105 17.12260 1946.02927 DYNA INTERN> 720.76121 945.00396 0.00000 384.03907 326.50094 DYNA EXTERN> -1882.54052 -3755.16275 0.00000 -2508.86513 0.00000 DYNA PRESS> 0.00000 -1297.35285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 107900 UPDECI: Nonbond update at step 107920 UPDECI: Nonbond update at step 107940 UPDECI: Nonbond update at step 107960 UPDECI: Nonbond update at step 107980 DYNA> 108000 216.00000 -3771.74882 2069.84225 -5841.59107 303.36159 DYNA PROP> 21.47169 -3750.08542 2129.03879 21.66340 2303.90487 DYNA INTERN> 681.73663 913.34698 0.00000 387.05425 295.99209 DYNA EXTERN> -1875.10563 -3732.72588 0.00000 -2511.88951 0.00000 DYNA PRESS> 0.00000 -1535.93658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 216.00000 -3770.49960 2043.05898 -5813.55857 299.43616 AVER PROP> 21.63432 -3750.29561 2103.67832 20.20398 2037.96676 AVER INTERN> 683.91440 945.83073 0.00000 376.46423 309.51665 AVER EXTERN> -1885.98913 -3724.19215 0.00000 -2519.10329 0.00000 AVER PRESS> 0.00000 -1358.64451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 216.00000 1.44001 24.95130 25.65037 3.65693 FLUC PROP> 0.23812 0.74874 24.21373 1.31755 657.93772 FLUC INTERN> 19.39872 21.07673 0.00000 11.88475 11.62829 FLUC EXTERN> 17.13140 19.17668 0.00000 6.47791 0.00000 FLUC PRESS> 0.00000 438.62515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08593792E-03 2.08593792E-03 E AT STEP 0 : -3751.3396 -3751.3396 CORR. COEFFICIENT : 0.80422963 0.80422963 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 108000 216.00000 -3771.74882 2069.84225 -5841.59107 303.36159 DYNA PROP> 21.47169 -3757.50071 2129.03879 14.24810 2303.90487 DYNA INTERN> 681.73663 913.34698 0.00000 387.05425 295.99209 DYNA EXTERN> -1875.10563 -3732.72588 0.00000 -2511.88951 0.00000 DYNA PRESS> 0.00000 -1535.93658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108000 UPDECI: Nonbond update at step 108020 UPDECI: Nonbond update at step 108040 UPDECI: Nonbond update at step 108060 UPDECI: Nonbond update at step 108080 DYNA> 108100 216.20000 -3769.41444 2040.44057 -5809.85501 299.05240 DYNA PROP> 21.86301 -3750.14150 2101.29549 19.27294 2260.02805 DYNA INTERN> 718.69491 929.46584 0.00000 362.84495 326.21625 DYNA EXTERN> -1874.28470 -3764.50699 0.00000 -2508.28527 0.00000 DYNA PRESS> 0.00000 -1506.68537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108100 UPDECI: Nonbond update at step 108120 UPDECI: Nonbond update at step 108140 UPDECI: Nonbond update at step 108160 UPDECI: Nonbond update at step 108180 DYNA> 108200 216.40000 -3770.20962 2054.37409 -5824.58371 301.09453 DYNA PROP> 21.56881 -3749.69470 2113.64787 20.51492 1943.35255 DYNA INTERN> 700.55532 941.39414 0.00000 364.00893 310.11061 DYNA EXTERN> -1866.45808 -3768.38564 0.00000 -2505.80898 0.00000 DYNA PRESS> 0.00000 -1295.56837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 108200 216.40000 -3770.20962 2054.37409 -5824.58371 301.09453 DYNA PROP> 21.56881 -3751.72152 2113.64787 18.48810 1943.35255 DYNA INTERN> 700.55532 941.39414 0.00000 364.00893 310.11061 DYNA EXTERN> -1866.45808 -3768.38564 0.00000 -2505.80898 0.00000 DYNA PRESS> 0.00000 -1295.56837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108200 UPDECI: Nonbond update at step 108220 UPDECI: Nonbond update at step 108240 UPDECI: Nonbond update at step 108260 UPDECI: Nonbond update at step 108280 DYNA> 108300 216.60000 -3770.27452 2082.46821 -5852.74274 305.21208 DYNA PROP> 21.45896 -3749.63444 2141.33581 20.64008 2455.51329 DYNA INTERN> 694.21654 949.05463 0.00000 354.08655 301.72365 DYNA EXTERN> -1882.35674 -3748.19674 0.00000 -2521.27063 0.00000 DYNA PRESS> 0.00000 -1637.00886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108300 UPDECI: Nonbond update at step 108320 UPDECI: Nonbond update at step 108340 UPDECI: Nonbond update at step 108360 UPDECI: Nonbond update at step 108380 DYNA> 108400 216.80000 -3768.54164 2019.07676 -5787.61840 295.92126 DYNA PROP> 21.66458 -3749.88359 2079.73968 18.65806 1599.76768 DYNA INTERN> 690.23089 963.11121 0.00000 377.42920 313.67053 DYNA EXTERN> -1860.64310 -3750.90428 0.00000 -2520.51284 0.00000 DYNA PRESS> 0.00000 -1066.51178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 108400 216.80000 -3768.54164 2019.07676 -5787.61840 295.92126 DYNA PROP> 21.66458 -3759.85509 2079.73968 8.68655 1599.76768 DYNA INTERN> 690.23089 963.11121 0.00000 377.42920 313.67053 DYNA EXTERN> -1860.64310 -3750.90428 0.00000 -2520.51284 0.00000 DYNA PRESS> 0.00000 -1066.51178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108400 UPDECI: Nonbond update at step 108420 UPDECI: Nonbond update at step 108440 UPDECI: Nonbond update at step 108460 UPDECI: Nonbond update at step 108480 DYNA> 108500 217.00000 -3769.86101 2081.31707 -5851.17808 305.04336 DYNA PROP> 21.54787 -3750.08268 2141.42392 19.77833 3099.90008 DYNA INTERN> 677.08494 926.35340 0.00000 373.05197 292.85449 DYNA EXTERN> -1857.89289 -3746.64103 0.00000 -2515.98896 0.00000 DYNA PRESS> 0.00000 -2066.60005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108500 UPDECI: Nonbond update at step 108520 UPDECI: Nonbond update at step 108540 UPDECI: Nonbond update at step 108560 UPDECI: Nonbond update at step 108580 DYNA> 108600 217.20000 -3768.06003 2013.75552 -5781.81555 295.14136 DYNA PROP> 21.81467 -3749.73164 2075.62791 18.32839 2946.51068 DYNA INTERN> 688.50575 953.31903 0.00000 376.31048 308.32996 DYNA EXTERN> -1849.04802 -3738.56220 0.00000 -2520.67054 0.00000 DYNA PRESS> 0.00000 -1964.34045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 108600 217.20000 -3768.06003 2013.75552 -5781.81555 295.14136 DYNA PROP> 21.81467 -3739.22871 2075.62791 28.83132 2946.51068 DYNA INTERN> 688.50575 953.31903 0.00000 376.31048 308.32996 DYNA EXTERN> -1849.04802 -3738.56220 0.00000 -2520.67054 0.00000 DYNA PRESS> 0.00000 -1964.34045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108600 UPDECI: Nonbond update at step 108620 UPDECI: Nonbond update at step 108640 UPDECI: Nonbond update at step 108660 UPDECI: Nonbond update at step 108680 DYNA> 108700 217.40000 -3766.92764 2003.53499 -5770.46263 293.64342 DYNA PROP> 21.79905 -3748.44126 2064.53824 18.48638 1043.46579 DYNA INTERN> 691.58834 964.44799 0.00000 398.80454 308.55051 DYNA EXTERN> -1869.11268 -3747.77003 0.00000 -2516.97131 0.00000 DYNA PRESS> 0.00000 -695.64386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108700 UPDECI: Nonbond update at step 108720 UPDECI: Nonbond update at step 108740 UPDECI: Nonbond update at step 108760 UPDECI: Nonbond update at step 108780 DYNA> 108800 217.60000 -3767.31982 2030.17255 -5797.49236 297.54749 DYNA PROP> 21.69840 -3748.84640 2091.23791 18.47342 2036.30849 DYNA INTERN> 707.72996 967.15763 0.00000 396.30823 290.95914 DYNA EXTERN> -1919.96350 -3719.18011 0.00000 -2520.50370 0.00000 DYNA PRESS> 0.00000 -1357.53899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 108800 217.60000 -3767.31982 2030.17255 -5797.49236 297.54749 DYNA PROP> 21.69840 -3749.04650 2091.23791 18.27332 2036.30849 DYNA INTERN> 707.72996 967.15763 0.00000 396.30823 290.95914 DYNA EXTERN> -1919.96350 -3719.18011 0.00000 -2520.50370 0.00000 DYNA PRESS> 0.00000 -1357.53899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108800 UPDECI: Nonbond update at step 108820 UPDECI: Nonbond update at step 108840 UPDECI: Nonbond update at step 108860 UPDECI: Nonbond update at step 108880 DYNA> 108900 217.80000 -3768.62292 2055.65232 -5824.27524 301.28187 DYNA PROP> 21.39326 -3749.01280 2115.06545 19.61012 2560.18502 DYNA INTERN> 667.76564 976.47132 0.00000 384.56959 295.33329 DYNA EXTERN> -1894.12636 -3732.75684 0.00000 -2521.53188 0.00000 DYNA PRESS> 0.00000 -1706.79001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 108900 UPDECI: Nonbond update at step 108920 UPDECI: Nonbond update at step 108940 UPDECI: Nonbond update at step 108960 UPDECI: Nonbond update at step 108980 DYNA> 109000 218.00000 -3769.34039 2059.00852 -5828.34891 301.77376 DYNA PROP> 21.31032 -3748.34948 2117.89494 20.99091 1997.07354 DYNA INTERN> 648.82287 940.55923 0.00000 401.81360 317.37896 DYNA EXTERN> -1883.47617 -3742.16866 0.00000 -2511.27874 0.00000 DYNA PRESS> 0.00000 -1331.38236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 218.00000 -3769.40004 2048.04958 -5817.44962 300.16759 AVER PROP> 21.54640 -3749.45647 2107.87831 19.94357 2207.03335 AVER INTERN> 683.93474 948.73690 0.00000 376.91340 308.74988 AVER EXTERN> -1874.43829 -3744.84792 0.00000 -2516.49833 0.00000 AVER PRESS> 0.00000 -1471.35557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 218.00000 1.29024 25.03340 25.83742 3.66896 FLUC PROP> 0.22123 0.64688 24.40380 1.19066 753.79325 FLUC INTERN> 17.75808 21.15455 0.00000 14.55852 12.74738 FLUC EXTERN> 19.74058 18.63637 0.00000 7.10100 0.00000 FLUC PRESS> 0.00000 502.52883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65510663E-03 1.65510663E-03 E AT STEP 0 : -3750.2849 -3750.2849 CORR. COEFFICIENT : 0.73859856 0.73859856 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 109000 218.00000 -3769.34039 2059.00852 -5828.34891 301.77376 DYNA PROP> 21.31032 -3751.12977 2117.89494 18.21062 1997.07354 DYNA INTERN> 648.82287 940.55923 0.00000 401.81360 317.37896 DYNA EXTERN> -1883.47617 -3742.16866 0.00000 -2511.27874 0.00000 DYNA PRESS> 0.00000 -1331.38236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109000 UPDECI: Nonbond update at step 109020 UPDECI: Nonbond update at step 109040 UPDECI: Nonbond update at step 109060 UPDECI: Nonbond update at step 109080 DYNA> 109100 218.20000 -3768.96498 2059.76931 -5828.73429 301.88527 DYNA PROP> 21.48308 -3748.64168 2119.48524 20.32329 1995.89892 DYNA INTERN> 674.89973 941.06741 0.00000 358.08962 321.89419 DYNA EXTERN> -1882.53863 -3737.73681 0.00000 -2504.40980 0.00000 DYNA PRESS> 0.00000 -1330.59928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109100 UPDECI: Nonbond update at step 109120 UPDECI: Nonbond update at step 109140 UPDECI: Nonbond update at step 109160 UPDECI: Nonbond update at step 109180 DYNA> 109200 218.40000 -3768.58920 2071.96781 -5840.55701 303.67311 DYNA PROP> 21.43203 -3748.40411 2132.29081 20.18509 1922.80304 DYNA INTERN> 661.74840 961.62560 0.00000 409.83673 300.76105 DYNA EXTERN> -1903.93160 -3765.49283 0.00000 -2505.10437 0.00000 DYNA PRESS> 0.00000 -1281.86869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 109200 218.40000 -3768.58920 2071.96781 -5840.55701 303.67311 DYNA PROP> 21.43203 -3751.88959 2132.29081 16.69961 1922.80304 DYNA INTERN> 661.74840 961.62560 0.00000 409.83673 300.76105 DYNA EXTERN> -1903.93160 -3765.49283 0.00000 -2505.10437 0.00000 DYNA PRESS> 0.00000 -1281.86869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109200 UPDECI: Nonbond update at step 109220 UPDECI: Nonbond update at step 109240 UPDECI: Nonbond update at step 109260 UPDECI: Nonbond update at step 109280 DYNA> 109300 218.60000 -3766.90738 2051.12684 -5818.03421 300.61860 DYNA PROP> 21.77532 -3747.91928 2112.74149 18.98810 2474.29066 DYNA INTERN> 694.10831 964.66629 0.00000 387.81749 307.64361 DYNA EXTERN> -1889.55078 -3782.55997 0.00000 -2500.15918 0.00000 DYNA PRESS> 0.00000 -1649.52711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109300 UPDECI: Nonbond update at step 109320 UPDECI: Nonbond update at step 109340 UPDECI: Nonbond update at step 109360 UPDECI: Nonbond update at step 109380 DYNA> 109400 218.80000 -3770.14554 2091.97356 -5862.11910 306.60521 DYNA PROP> 21.20904 -3746.59172 2149.92380 23.55381 2484.13684 DYNA INTERN> 658.91330 958.11195 0.00000 377.98355 308.29662 DYNA EXTERN> -1914.20209 -3755.20836 0.00000 -2496.01406 0.00000 DYNA PRESS> 0.00000 -1656.09122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 109400 218.80000 -3770.14554 2091.97356 -5862.11910 306.60521 DYNA PROP> 21.20904 -3742.74697 2149.92380 27.39857 2484.13684 DYNA INTERN> 658.91330 958.11195 0.00000 377.98355 308.29662 DYNA EXTERN> -1914.20209 -3755.20836 0.00000 -2496.01406 0.00000 DYNA PRESS> 0.00000 -1656.09122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109400 UPDECI: Nonbond update at step 109420 UPDECI: Nonbond update at step 109440 UPDECI: Nonbond update at step 109460 UPDECI: Nonbond update at step 109480 DYNA> 109500 219.00000 -3767.64778 2061.28437 -5828.93214 302.10732 DYNA PROP> 21.47668 -3746.48118 2121.04956 21.16660 2771.57188 DYNA INTERN> 693.13315 925.41446 0.00000 380.09968 300.81848 DYNA EXTERN> -1878.58742 -3755.51922 0.00000 -2494.29129 0.00000 DYNA PRESS> 0.00000 -1847.71459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109500 UPDECI: Nonbond update at step 109520 UPDECI: Nonbond update at step 109540 UPDECI: Nonbond update at step 109560 UPDECI: Nonbond update at step 109580 DYNA> 109600 219.20000 -3768.40692 2068.20660 -5836.61352 303.12186 DYNA PROP> 21.35129 -3746.56515 2126.76238 21.84177 2030.88918 DYNA INTERN> 675.32329 943.39130 0.00000 389.96537 282.29422 DYNA EXTERN> -1892.27538 -3734.44405 0.00000 -2500.86827 0.00000 DYNA PRESS> 0.00000 -1353.92612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 109600 219.20000 -3768.40692 2068.20660 -5836.61352 303.12186 DYNA PROP> 21.35129 -3748.17874 2126.76238 20.22818 2030.88918 DYNA INTERN> 675.32329 943.39130 0.00000 389.96537 282.29422 DYNA EXTERN> -1892.27538 -3734.44405 0.00000 -2500.86827 0.00000 DYNA PRESS> 0.00000 -1353.92612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109600 UPDECI: Nonbond update at step 109620 UPDECI: Nonbond update at step 109640 UPDECI: Nonbond update at step 109660 UPDECI: Nonbond update at step 109680 DYNA> 109700 219.40000 -3766.89590 2043.77143 -5810.66733 299.54058 DYNA PROP> 21.54526 -3746.66589 2103.57944 20.23001 2045.95710 DYNA INTERN> 663.51176 970.48190 0.00000 379.77431 310.44702 DYNA EXTERN> -1870.11840 -3771.92739 0.00000 -2492.83652 0.00000 DYNA PRESS> 0.00000 -1363.97140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109700 UPDECI: Nonbond update at step 109720 UPDECI: Nonbond update at step 109740 UPDECI: Nonbond update at step 109760 UPDECI: Nonbond update at step 109780 DYNA> 109800 219.60000 -3766.02210 2064.43545 -5830.45756 302.56915 DYNA PROP> 21.62058 -3746.12886 2124.70464 19.89324 1256.27529 DYNA INTERN> 683.31154 930.41561 0.00000 384.02458 295.89441 DYNA EXTERN> -1886.04061 -3733.96166 0.00000 -2504.10144 0.00000 DYNA PRESS> 0.00000 -837.51686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 109800 219.60000 -3766.02210 2064.43545 -5830.45756 302.56915 DYNA PROP> 21.62058 -3747.71979 2124.70464 18.30232 1256.27529 DYNA INTERN> 683.31154 930.41561 0.00000 384.02458 295.89441 DYNA EXTERN> -1886.04061 -3733.96166 0.00000 -2504.10144 0.00000 DYNA PRESS> 0.00000 -837.51686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109800 UPDECI: Nonbond update at step 109820 UPDECI: Nonbond update at step 109840 UPDECI: Nonbond update at step 109860 UPDECI: Nonbond update at step 109880 DYNA> 109900 219.80000 -3765.12444 2031.72520 -5796.84965 297.77505 DYNA PROP> 21.77241 -3746.67286 2092.95130 18.45158 1534.22441 DYNA INTERN> 682.34571 995.49474 0.00000 369.18624 310.38551 DYNA EXTERN> -1905.97351 -3747.36241 0.00000 -2500.92591 0.00000 DYNA PRESS> 0.00000 -1022.81627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 109900 UPDECI: Nonbond update at step 109920 UPDECI: Nonbond update at step 109940 UPDECI: Nonbond update at step 109960 UPDECI: Nonbond update at step 109980 DYNA> 110000 220.00000 -3768.05072 2026.42071 -5794.47143 296.99761 DYNA PROP> 21.41932 -3747.22158 2085.24578 20.82914 790.33097 DYNA INTERN> 686.53010 916.52612 0.00000 381.94679 300.04081 DYNA EXTERN> -1857.03993 -3705.11562 0.00000 -2517.35970 0.00000 DYNA PRESS> 0.00000 -526.88732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 220.00000 -3767.32830 2046.48795 -5813.81624 299.93872 AVER PROP> 21.56452 -3747.23946 2106.75430 20.08884 2025.49102 AVER INTERN> 682.74226 958.40432 0.00000 380.36635 304.13344 AVER EXTERN> -1886.63695 -3751.17309 0.00000 -2501.65259 0.00000 AVER PRESS> 0.00000 -1350.32735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 220.00000 1.49440 25.23023 26.19449 3.69781 FLUC PROP> 0.24903 0.84527 24.43914 1.35428 844.97169 FLUC INTERN> 18.70502 20.96731 0.00000 13.41321 11.98123 FLUC EXTERN> 20.15456 19.40961 0.00000 6.37739 0.00000 FLUC PRESS> 0.00000 563.31446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30103098E-03 2.30103098E-03 E AT STEP 0 : -3748.3911 -3748.3911 CORR. COEFFICIENT : 0.78584246 0.78584246 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 110000 220.00000 -3768.05072 2026.42071 -5794.47143 296.99761 DYNA PROP> 21.41932 -3748.47861 2085.24578 19.57211 790.33097 DYNA INTERN> 686.53010 916.52612 0.00000 381.94679 300.04081 DYNA EXTERN> -1857.03993 -3705.11562 0.00000 -2517.35970 0.00000 DYNA PRESS> 0.00000 -526.88732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110000 UPDECI: Nonbond update at step 110020 UPDECI: Nonbond update at step 110040 UPDECI: Nonbond update at step 110060 UPDECI: Nonbond update at step 110080 DYNA> 110100 220.20000 -3767.16061 2028.88989 -5796.05050 297.35950 DYNA PROP> 21.43051 -3747.76113 2088.60997 19.39948 2304.83388 DYNA INTERN> 676.91787 961.53766 0.00000 391.50797 287.27182 DYNA EXTERN> -1866.60139 -3724.74089 0.00000 -2521.94356 0.00000 DYNA PRESS> 0.00000 -1536.55592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110100 UPDECI: Nonbond update at step 110120 UPDECI: Nonbond update at step 110140 UPDECI: Nonbond update at step 110160 UPDECI: Nonbond update at step 110180 DYNA> 110200 220.40000 -3768.87204 2108.61811 -5877.49015 309.04468 DYNA PROP> 21.06997 -3747.03059 2165.87056 21.84145 2209.30255 DYNA INTERN> 662.47434 917.35525 0.00000 378.38921 302.01223 DYNA EXTERN> -1878.70842 -3742.43059 0.00000 -2516.58217 0.00000 DYNA PRESS> 0.00000 -1472.86836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 110200 220.40000 -3768.87204 2108.61811 -5877.49015 309.04468 DYNA PROP> 21.06997 -3744.75541 2165.87056 24.11663 2209.30255 DYNA INTERN> 662.47434 917.35525 0.00000 378.38921 302.01223 DYNA EXTERN> -1878.70842 -3742.43059 0.00000 -2516.58217 0.00000 DYNA PRESS> 0.00000 -1472.86836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110200 UPDECI: Nonbond update at step 110220 UPDECI: Nonbond update at step 110240 UPDECI: Nonbond update at step 110260 UPDECI: Nonbond update at step 110280 DYNA> 110300 220.60000 -3766.67590 2034.71672 -5801.39261 298.21349 DYNA PROP> 21.23822 -3746.68158 2093.33512 19.99432 1090.45529 DYNA INTERN> 674.20865 943.85691 0.00000 367.10556 309.64678 DYNA EXTERN> -1832.80455 -3750.24931 0.00000 -2513.15665 0.00000 DYNA PRESS> 0.00000 -726.97020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110300 UPDECI: Nonbond update at step 110320 UPDECI: Nonbond update at step 110340 UPDECI: Nonbond update at step 110360 UPDECI: Nonbond update at step 110380 DYNA> 110400 220.80000 -3766.47563 2041.35023 -5807.82586 299.18572 DYNA PROP> 21.34331 -3747.05569 2100.26055 19.41994 3330.72229 DYNA INTERN> 690.81748 945.66403 0.00000 350.45429 315.26442 DYNA EXTERN> -1869.27518 -3713.57732 0.00000 -2527.17357 0.00000 DYNA PRESS> 0.00000 -2220.48153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 110400 220.80000 -3766.47563 2041.35023 -5807.82586 299.18572 DYNA PROP> 21.34331 -3749.76039 2100.26055 16.71523 3330.72229 DYNA INTERN> 690.81748 945.66403 0.00000 350.45429 315.26442 DYNA EXTERN> -1869.27518 -3713.57732 0.00000 -2527.17357 0.00000 DYNA PRESS> 0.00000 -2220.48153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110400 UPDECI: Nonbond update at step 110420 UPDECI: Nonbond update at step 110440 UPDECI: Nonbond update at step 110460 UPDECI: Nonbond update at step 110480 DYNA> 110500 221.00000 -3769.13814 2066.04847 -5835.18661 302.80556 DYNA PROP> 20.99577 -3747.39475 2123.18858 21.74339 2903.07342 DYNA INTERN> 674.68298 907.41874 0.00000 356.35549 316.58944 DYNA EXTERN> -1818.84236 -3737.23054 0.00000 -2534.16038 0.00000 DYNA PRESS> 0.00000 -1935.38228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110500 UPDECI: Nonbond update at step 110520 UPDECI: Nonbond update at step 110540 UPDECI: Nonbond update at step 110560 UPDECI: Nonbond update at step 110580 DYNA> 110600 221.20000 -3768.66566 2032.39570 -5801.06136 297.87332 DYNA PROP> 21.20080 -3747.76235 2089.53361 20.90331 1921.42915 DYNA INTERN> 665.24325 922.44722 0.00000 386.30284 325.15208 DYNA EXTERN> -1828.88040 -3726.26240 0.00000 -2545.06396 0.00000 DYNA PRESS> 0.00000 -1280.95276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 110600 221.20000 -3768.66566 2032.39570 -5801.06136 297.87332 DYNA PROP> 21.20080 -3749.97764 2089.53361 18.68803 1921.42915 DYNA INTERN> 665.24325 922.44722 0.00000 386.30284 325.15208 DYNA EXTERN> -1828.88040 -3726.26240 0.00000 -2545.06396 0.00000 DYNA PRESS> 0.00000 -1280.95276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110600 UPDECI: Nonbond update at step 110620 UPDECI: Nonbond update at step 110640 UPDECI: Nonbond update at step 110660 UPDECI: Nonbond update at step 110680 DYNA> 110700 221.40000 -3767.58811 2050.08354 -5817.67165 300.46569 DYNA PROP> 21.32003 -3748.02569 2108.55348 19.56242 3188.89578 DYNA INTERN> 676.83823 940.41128 0.00000 389.40369 291.20194 DYNA EXTERN> -1862.86621 -3716.93233 0.00000 -2535.72826 0.00000 DYNA PRESS> 0.00000 -2125.93052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110700 UPDECI: Nonbond update at step 110720 UPDECI: Nonbond update at step 110740 UPDECI: Nonbond update at step 110760 UPDECI: Nonbond update at step 110780 DYNA> 110800 221.60000 -3764.97235 2006.92117 -5771.89352 294.13970 DYNA PROP> 21.74130 -3747.61296 2067.43520 17.35939 3934.69678 DYNA INTERN> 694.81794 965.76753 0.00000 366.46942 320.38948 DYNA EXTERN> -1854.72609 -3734.97625 0.00000 -2529.63554 0.00000 DYNA PRESS> 0.00000 -2623.13119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 110800 221.60000 -3764.97235 2006.92117 -5771.89352 294.13970 DYNA PROP> 21.74130 -3743.81915 2067.43520 21.15320 3934.69678 DYNA INTERN> 694.81794 965.76753 0.00000 366.46942 320.38948 DYNA EXTERN> -1854.72609 -3734.97625 0.00000 -2529.63554 0.00000 DYNA PRESS> 0.00000 -2623.13119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110800 UPDECI: Nonbond update at step 110820 UPDECI: Nonbond update at step 110840 UPDECI: Nonbond update at step 110860 UPDECI: Nonbond update at step 110880 DYNA> 110900 221.80000 -3766.71929 2040.25441 -5806.97370 299.02511 DYNA PROP> 21.34386 -3747.04932 2098.77606 19.66997 2157.56626 DYNA INTERN> 664.74926 964.00159 0.00000 382.64324 313.87734 DYNA EXTERN> -1857.40476 -3757.14275 0.00000 -2517.69761 0.00000 DYNA PRESS> 0.00000 -1438.37751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110900 UPDECI: Nonbond update at step 110920 UPDECI: Nonbond update at step 110940 UPDECI: Nonbond update at step 110960 UPDECI: Nonbond update at step 110980 DYNA> 111000 222.00000 -3766.30779 2069.17068 -5835.47847 303.26316 DYNA PROP> 21.04331 -3745.29173 2126.32360 21.01606 2056.90780 DYNA INTERN> 662.33639 944.50210 0.00000 354.81438 322.80024 DYNA EXTERN> -1902.52102 -3687.61219 0.00000 -2529.79837 0.00000 DYNA PRESS> 0.00000 -1371.27187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 222.00000 -3766.90382 2038.40241 -5805.30623 298.75368 AVER PROP> 21.37382 -3747.26488 2097.32347 19.63894 2148.65127 AVER INTERN> 677.29408 950.50465 0.00000 373.77449 307.83586 AVER EXTERN> -1857.03373 -3732.28584 0.00000 -2525.39574 0.00000 AVER PRESS> 0.00000 -1432.43418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 222.00000 1.34146 24.67542 25.51155 3.61649 FLUC PROP> 0.25019 0.56673 23.92974 1.32617 816.17986 FLUC INTERN> 18.96021 19.59656 0.00000 11.98917 13.27059 FLUC EXTERN> 21.88431 19.55908 0.00000 9.22478 0.00000 FLUC PRESS> 0.00000 544.11991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.84663501E-04 4.84663501E-04 E AT STEP 0 : -3747.5075 -3747.5075 CORR. COEFFICIENT : 0.24687194 0.24687194 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 111000 222.00000 -3766.30779 2069.17068 -5835.47847 303.26316 DYNA PROP> 21.04331 -3751.47153 2126.32360 14.83626 2056.90780 DYNA INTERN> 662.33639 944.50210 0.00000 354.81438 322.80024 DYNA EXTERN> -1902.52102 -3687.61219 0.00000 -2529.79837 0.00000 DYNA PRESS> 0.00000 -1371.27187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111000 UPDECI: Nonbond update at step 111020 UPDECI: Nonbond update at step 111040 UPDECI: Nonbond update at step 111060 UPDECI: Nonbond update at step 111080 DYNA> 111100 222.20000 -3763.54260 2048.95718 -5812.49978 300.30061 DYNA PROP> 21.54268 -3744.75854 2108.89262 18.78406 3422.45882 DYNA INTERN> 707.86848 922.75818 0.00000 366.63063 305.53174 DYNA EXTERN> -1875.00113 -3721.67286 0.00000 -2518.61482 0.00000 DYNA PRESS> 0.00000 -2281.63921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111100 UPDECI: Nonbond update at step 111120 UPDECI: Nonbond update at step 111140 UPDECI: Nonbond update at step 111160 UPDECI: Nonbond update at step 111180 DYNA> 111200 222.40000 -3764.45964 2018.85597 -5783.31561 295.88890 DYNA PROP> 21.21703 -3743.57376 2076.76499 20.88588 2685.25885 DYNA INTERN> 686.13176 918.25092 0.00000 379.35704 311.68206 DYNA EXTERN> -1873.09822 -3699.93489 0.00000 -2505.70428 0.00000 DYNA PRESS> 0.00000 -1790.17257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 111200 222.40000 -3764.45964 2018.85597 -5783.31561 295.88890 DYNA PROP> 21.21703 -3746.27937 2076.76499 18.18027 2685.25885 DYNA INTERN> 686.13176 918.25092 0.00000 379.35704 311.68206 DYNA EXTERN> -1873.09822 -3699.93489 0.00000 -2505.70428 0.00000 DYNA PRESS> 0.00000 -1790.17257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111200 UPDECI: Nonbond update at step 111220 UPDECI: Nonbond update at step 111240 UPDECI: Nonbond update at step 111260 UPDECI: Nonbond update at step 111280 DYNA> 111300 222.60000 -3763.79221 2061.25548 -5825.04769 302.10308 DYNA PROP> 21.31642 -3743.52774 2119.66429 20.26447 2428.09478 DYNA INTERN> 691.77077 929.90416 0.00000 359.81072 306.55173 DYNA EXTERN> -1892.28553 -3721.78651 0.00000 -2499.01302 0.00000 DYNA PRESS> 0.00000 -1618.72986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111300 UPDECI: Nonbond update at step 111320 UPDECI: Nonbond update at step 111340 UPDECI: Nonbond update at step 111360 UPDECI: Nonbond update at step 111380 DYNA> 111400 222.80000 -3764.58444 2064.16451 -5828.74895 302.52944 DYNA PROP> 21.39317 -3744.01360 2122.34897 20.57084 2932.52010 DYNA INTERN> 700.96153 944.85051 0.00000 371.02058 278.99813 DYNA EXTERN> -1887.80022 -3734.89993 0.00000 -2501.87955 0.00000 DYNA PRESS> 0.00000 -1955.01340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 111400 222.80000 -3764.58444 2064.16451 -5828.74895 302.52944 DYNA PROP> 21.39317 -3742.09439 2122.34897 22.49005 2932.52010 DYNA INTERN> 700.96153 944.85051 0.00000 371.02058 278.99813 DYNA EXTERN> -1887.80022 -3734.89993 0.00000 -2501.87955 0.00000 DYNA PRESS> 0.00000 -1955.01340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111400 UPDECI: Nonbond update at step 111420 UPDECI: Nonbond update at step 111440 UPDECI: Nonbond update at step 111460 UPDECI: Nonbond update at step 111480 DYNA> 111500 223.00000 -3764.57125 2097.45400 -5862.02525 307.40844 DYNA PROP> 21.28778 -3743.79655 2155.15713 20.77470 732.72442 DYNA INTERN> 660.65809 945.34463 0.00000 372.04803 297.71941 DYNA EXTERN> -1892.62790 -3741.43698 0.00000 -2503.73052 0.00000 DYNA PRESS> 0.00000 -488.48295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111500 UPDECI: Nonbond update at step 111520 UPDECI: Nonbond update at step 111540 UPDECI: Nonbond update at step 111560 UPDECI: Nonbond update at step 111580 DYNA> 111600 223.20000 -3762.87744 2034.33736 -5797.21480 298.15789 DYNA PROP> 21.54214 -3743.86840 2094.03587 19.00903 2006.71745 DYNA INTERN> 682.68136 948.16952 0.00000 372.04967 318.68768 DYNA EXTERN> -1897.28961 -3725.52691 0.00000 -2495.98649 0.00000 DYNA PRESS> 0.00000 -1337.81163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 111600 223.20000 -3762.87744 2034.33736 -5797.21480 298.15789 DYNA PROP> 21.54214 -3746.26537 2094.03587 16.61207 2006.71745 DYNA INTERN> 682.68136 948.16952 0.00000 372.04967 318.68768 DYNA EXTERN> -1897.28961 -3725.52691 0.00000 -2495.98649 0.00000 DYNA PRESS> 0.00000 -1337.81163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111600 UPDECI: Nonbond update at step 111620 UPDECI: Nonbond update at step 111640 UPDECI: Nonbond update at step 111660 UPDECI: Nonbond update at step 111680 DYNA> 111700 223.40000 -3766.89657 2113.75432 -5880.65089 309.79745 DYNA PROP> 20.85918 -3744.03407 2169.71342 22.86250 1863.72700 DYNA INTERN> 641.45002 925.22007 0.00000 383.41670 300.43299 DYNA EXTERN> -1886.54767 -3740.01857 0.00000 -2504.60443 0.00000 DYNA PRESS> 0.00000 -1242.48467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111700 UPDECI: Nonbond update at step 111720 UPDECI: Nonbond update at step 111740 UPDECI: Nonbond update at step 111760 UPDECI: Nonbond update at step 111780 DYNA> 111800 223.60000 -3763.25481 2014.03734 -5777.29215 295.18267 DYNA PROP> 21.63260 -3745.25225 2074.53882 18.00257 1669.48618 DYNA INTERN> 671.31840 956.40374 0.00000 383.42120 324.32629 DYNA EXTERN> -1887.93106 -3702.02665 0.00000 -2522.80407 0.00000 DYNA PRESS> 0.00000 -1112.99078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 111800 223.60000 -3763.25481 2014.03734 -5777.29215 295.18267 DYNA PROP> 21.63260 -3739.87410 2074.53882 23.38071 1669.48618 DYNA INTERN> 671.31840 956.40374 0.00000 383.42120 324.32629 DYNA EXTERN> -1887.93106 -3702.02665 0.00000 -2522.80407 0.00000 DYNA PRESS> 0.00000 -1112.99078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111800 UPDECI: Nonbond update at step 111820 UPDECI: Nonbond update at step 111840 UPDECI: Nonbond update at step 111860 UPDECI: Nonbond update at step 111880 DYNA> 111900 223.80000 -3767.94127 2084.49214 -5852.43342 305.50871 DYNA PROP> 20.86274 -3745.32407 2140.85216 22.61721 1922.18725 DYNA INTERN> 643.94920 922.91871 0.00000 398.52968 313.04558 DYNA EXTERN> -1880.61360 -3741.16468 0.00000 -2509.09830 0.00000 DYNA PRESS> 0.00000 -1281.45817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 111900 UPDECI: Nonbond update at step 111920 UPDECI: Nonbond update at step 111940 UPDECI: Nonbond update at step 111960 UPDECI: Nonbond update at step 111980 DYNA> 112000 224.00000 -3766.49197 2064.81054 -5831.30251 302.62412 DYNA PROP> 21.05169 -3745.97239 2122.24117 20.51957 564.78597 DYNA INTERN> 635.31402 932.45470 0.00000 416.94731 298.76526 DYNA EXTERN> -1840.42539 -3752.51891 0.00000 -2521.83950 0.00000 DYNA PRESS> 0.00000 -376.52398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 224.00000 -3764.12896 2048.58061 -5812.70956 300.24542 AVER PROP> 21.42949 -3744.48529 2107.50730 19.64367 2114.87603 AVER INTERN> 680.26786 938.58472 0.00000 377.76548 311.32757 AVER EXTERN> -1884.24806 -3727.87398 0.00000 -2508.53316 0.00000 AVER PRESS> 0.00000 -1409.91736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 224.00000 1.49955 28.07804 28.84825 4.11519 FLUC PROP> 0.24346 0.83703 27.33031 1.36559 788.17011 FLUC INTERN> 18.59369 18.92026 0.00000 14.69776 13.62130 FLUC EXTERN> 20.38568 19.95901 0.00000 11.34024 0.00000 FLUC PRESS> 0.00000 525.44674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.63864089E-03 -1.63864089E-03 E AT STEP 0 : -3743.6651 -3743.6651 CORR. COEFFICIENT : -0.56513655 -0.56513655 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 112000 224.00000 -3766.49197 2064.81054 -5831.30251 302.62412 DYNA PROP> 21.05169 -3747.15883 2122.24117 19.33314 564.78597 DYNA INTERN> 635.31402 932.45470 0.00000 416.94731 298.76526 DYNA EXTERN> -1840.42539 -3752.51891 0.00000 -2521.83950 0.00000 DYNA PRESS> 0.00000 -376.52398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112000 UPDECI: Nonbond update at step 112020 UPDECI: Nonbond update at step 112040 UPDECI: Nonbond update at step 112060 UPDECI: Nonbond update at step 112080 DYNA> 112100 224.20000 -3765.19987 2053.65888 -5818.85875 300.98971 DYNA PROP> 21.36969 -3746.09252 2112.70950 19.10735 1665.61873 DYNA INTERN> 663.38586 978.28691 0.00000 393.79049 296.71796 DYNA EXTERN> -1858.89922 -3756.20959 0.00000 -2535.93115 0.00000 DYNA PRESS> 0.00000 -1110.41249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112100 UPDECI: Nonbond update at step 112120 UPDECI: Nonbond update at step 112140 UPDECI: Nonbond update at step 112160 UPDECI: Nonbond update at step 112180 DYNA> 112200 224.40000 -3765.34152 2071.05821 -5836.39974 303.53980 DYNA PROP> 21.25206 -3745.30051 2129.14702 20.04102 1955.68786 DYNA INTERN> 675.18610 926.47501 0.00000 381.82312 300.62277 DYNA EXTERN> -1866.09933 -3727.13520 0.00000 -2527.27219 0.00000 DYNA PRESS> 0.00000 -1303.79191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 112200 224.40000 -3765.34152 2071.05821 -5836.39974 303.53980 DYNA PROP> 21.25206 -3742.09152 2129.14702 23.25001 1955.68786 DYNA INTERN> 675.18610 926.47501 0.00000 381.82312 300.62277 DYNA EXTERN> -1866.09933 -3727.13520 0.00000 -2527.27219 0.00000 DYNA PRESS> 0.00000 -1303.79191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112200 UPDECI: Nonbond update at step 112220 UPDECI: Nonbond update at step 112240 UPDECI: Nonbond update at step 112260 UPDECI: Nonbond update at step 112280 DYNA> 112300 224.60000 -3766.29066 2043.16159 -5809.45225 299.45120 DYNA PROP> 21.10996 -3745.11106 2099.98937 21.17960 2555.81439 DYNA INTERN> 677.82964 947.23552 0.00000 360.38799 304.30263 DYNA EXTERN> -1844.78916 -3725.28311 0.00000 -2529.13576 0.00000 DYNA PRESS> 0.00000 -1703.87626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112300 UPDECI: Nonbond update at step 112320 UPDECI: Nonbond update at step 112340 UPDECI: Nonbond update at step 112360 UPDECI: Nonbond update at step 112380 DYNA> 112400 224.80000 -3763.84407 2015.21690 -5779.06097 295.35555 DYNA PROP> 21.82316 -3745.73521 2075.72156 18.10886 2461.20699 DYNA INTERN> 679.64939 966.23828 0.00000 390.32310 299.04268 DYNA EXTERN> -1867.10664 -3703.68413 0.00000 -2543.52365 0.00000 DYNA PRESS> 0.00000 -1640.80466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 112400 224.80000 -3763.84407 2015.21690 -5779.06097 295.35555 DYNA PROP> 21.82316 -3743.29874 2075.72156 20.54533 2461.20699 DYNA INTERN> 679.64939 966.23828 0.00000 390.32310 299.04268 DYNA EXTERN> -1867.10664 -3703.68413 0.00000 -2543.52365 0.00000 DYNA PRESS> 0.00000 -1640.80466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112400 UPDECI: Nonbond update at step 112420 UPDECI: Nonbond update at step 112440 UPDECI: Nonbond update at step 112460 UPDECI: Nonbond update at step 112480 DYNA> 112500 225.00000 -3768.28257 2076.53124 -5844.81381 304.34194 DYNA PROP> 21.00024 -3745.71195 2132.83348 22.57062 1609.26165 DYNA INTERN> 639.85302 939.07506 0.00000 381.25206 284.38350 DYNA EXTERN> -1844.53913 -3701.24855 0.00000 -2543.58978 0.00000 DYNA PRESS> 0.00000 -1072.84110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112500 UPDECI: Nonbond update at step 112520 UPDECI: Nonbond update at step 112540 UPDECI: Nonbond update at step 112560 UPDECI: Nonbond update at step 112580 DYNA> 112600 225.20000 -3763.78187 2003.54762 -5767.32948 293.64527 DYNA PROP> 21.66892 -3745.98136 2064.10340 17.80051 1904.22108 DYNA INTERN> 684.65087 980.52784 0.00000 379.92510 298.06546 DYNA EXTERN> -1865.35384 -3712.62579 0.00000 -2532.51914 0.00000 DYNA PRESS> 0.00000 -1269.48072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 112600 225.20000 -3763.78187 2003.54762 -5767.32948 293.64527 DYNA PROP> 21.66892 -3747.74621 2064.10340 16.03566 1904.22108 DYNA INTERN> 684.65087 980.52784 0.00000 379.92510 298.06546 DYNA EXTERN> -1865.35384 -3712.62579 0.00000 -2532.51914 0.00000 DYNA PRESS> 0.00000 -1269.48072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112600 UPDECI: Nonbond update at step 112620 UPDECI: Nonbond update at step 112640 UPDECI: Nonbond update at step 112660 UPDECI: Nonbond update at step 112680 DYNA> 112700 225.40000 -3766.41805 2052.33206 -5818.75012 300.79524 DYNA PROP> 21.19957 -3745.12872 2109.13768 21.28934 1289.34966 DYNA INTERN> 659.30655 955.99394 0.00000 387.43826 305.01967 DYNA EXTERN> -1867.68093 -3736.34179 0.00000 -2522.48582 0.00000 DYNA PRESS> 0.00000 -859.56644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112700 UPDECI: Nonbond update at step 112720 UPDECI: Nonbond update at step 112740 UPDECI: Nonbond update at step 112760 UPDECI: Nonbond update at step 112780 DYNA> 112800 225.60000 -3764.78006 2065.11779 -5829.89784 302.66915 DYNA PROP> 21.35703 -3745.22066 2123.54542 19.55940 1248.46601 DYNA INTERN> 675.78650 945.68990 0.00000 386.70081 300.93596 DYNA EXTERN> -1855.70918 -3767.45583 0.00000 -2515.84601 0.00000 DYNA PRESS> 0.00000 -832.31067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 112800 225.60000 -3764.78006 2065.11779 -5829.89784 302.66915 DYNA PROP> 21.35703 -3741.54193 2123.54542 23.23813 1248.46601 DYNA INTERN> 675.78650 945.68990 0.00000 386.70081 300.93596 DYNA EXTERN> -1855.70918 -3767.45583 0.00000 -2515.84601 0.00000 DYNA PRESS> 0.00000 -832.31067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112800 UPDECI: Nonbond update at step 112820 UPDECI: Nonbond update at step 112840 UPDECI: Nonbond update at step 112860 UPDECI: Nonbond update at step 112880 DYNA> 112900 225.80000 -3765.38928 2038.00069 -5803.38997 298.69480 DYNA PROP> 21.34891 -3745.96771 2096.27561 19.42157 2113.88073 DYNA INTERN> 670.35221 941.54714 0.00000 379.34434 332.77984 DYNA EXTERN> -1870.36810 -3723.48603 0.00000 -2533.55937 0.00000 DYNA PRESS> 0.00000 -1409.25382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 112900 UPDECI: Nonbond update at step 112920 UPDECI: Nonbond update at step 112940 UPDECI: Nonbond update at step 112960 UPDECI: Nonbond update at step 112980 DYNA> 113000 226.00000 -3764.83858 2042.06539 -5806.90397 299.29053 DYNA PROP> 21.50260 -3745.84675 2100.87803 18.99183 1527.50488 DYNA INTERN> 659.89698 943.44822 0.00000 365.80716 299.15361 DYNA EXTERN> -1850.08759 -3700.68839 0.00000 -2524.43396 0.00000 DYNA PRESS> 0.00000 -1018.33659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 226.00000 -3765.10316 2039.26665 -5804.36981 298.88034 AVER PROP> 21.41741 -3745.54982 2097.93073 19.55334 2025.36896 AVER INTERN> 675.73800 951.80669 0.00000 377.71615 307.75571 AVER EXTERN> -1857.02916 -3729.02601 0.00000 -2531.33118 0.00000 AVER PRESS> 0.00000 -1350.24597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 226.00000 1.20171 23.75679 24.55022 3.48186 FLUC PROP> 0.23377 0.39072 22.99721 1.24372 727.61421 FLUC INTERN> 18.22120 21.09179 0.00000 12.73712 12.28093 FLUC EXTERN> 15.18277 19.65300 0.00000 10.08875 0.00000 FLUC PRESS> 0.00000 485.07614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.32209358E-04 1.32209358E-04 E AT STEP 0 : -3745.6160 -3745.6160 CORR. COEFFICIENT : 9.76789797E-02 9.76789797E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 113000 226.00000 -3764.83858 2042.06539 -5806.90397 299.29053 DYNA PROP> 21.50260 -3746.07925 2100.87803 18.75933 1527.50488 DYNA INTERN> 659.89698 943.44822 0.00000 365.80716 299.15361 DYNA EXTERN> -1850.08759 -3700.68839 0.00000 -2524.43396 0.00000 DYNA PRESS> 0.00000 -1018.33659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113000 UPDECI: Nonbond update at step 113020 UPDECI: Nonbond update at step 113040 UPDECI: Nonbond update at step 113060 UPDECI: Nonbond update at step 113080 DYNA> 113100 226.20000 -3763.90506 2033.50836 -5797.41342 298.03639 DYNA PROP> 21.61686 -3745.49306 2092.74865 18.41200 3003.55943 DYNA INTERN> 686.40719 941.97430 0.00000 356.59346 325.32534 DYNA EXTERN> -1884.04965 -3697.93319 0.00000 -2525.73086 0.00000 DYNA PRESS> 0.00000 -2002.37295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113100 UPDECI: Nonbond update at step 113120 UPDECI: Nonbond update at step 113140 UPDECI: Nonbond update at step 113160 UPDECI: Nonbond update at step 113180 DYNA> 113200 226.40000 -3765.28779 2056.53712 -5821.82491 301.41155 DYNA PROP> 21.24569 -3744.71109 2113.56753 20.57670 1841.61025 DYNA INTERN> 663.76971 932.20541 0.00000 362.02961 335.75007 DYNA EXTERN> -1840.71585 -3758.98495 0.00000 -2515.87892 0.00000 DYNA PRESS> 0.00000 -1227.74017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 113200 226.40000 -3765.28779 2056.53712 -5821.82491 301.41155 DYNA PROP> 21.24569 -3747.43635 2113.56753 17.85144 1841.61025 DYNA INTERN> 663.76971 932.20541 0.00000 362.02961 335.75007 DYNA EXTERN> -1840.71585 -3758.98495 0.00000 -2515.87892 0.00000 DYNA PRESS> 0.00000 -1227.74017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113200 UPDECI: Nonbond update at step 113220 UPDECI: Nonbond update at step 113240 UPDECI: Nonbond update at step 113260 UPDECI: Nonbond update at step 113280 DYNA> 113300 226.60000 -3763.75471 2051.49445 -5815.24916 300.67248 DYNA PROP> 21.33715 -3744.11756 2109.74478 19.63715 2069.70227 DYNA INTERN> 686.62461 927.64537 0.00000 360.09807 322.34983 DYNA EXTERN> -1861.09588 -3721.12498 0.00000 -2529.74617 0.00000 DYNA PRESS> 0.00000 -1379.80151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113300 UPDECI: Nonbond update at step 113320 UPDECI: Nonbond update at step 113340 UPDECI: Nonbond update at step 113360 UPDECI: Nonbond update at step 113380 DYNA> 113400 226.80000 -3762.96071 2063.21294 -5826.17366 302.38998 DYNA PROP> 21.47767 -3743.33325 2122.14946 19.62746 79.82091 DYNA INTERN> 688.13711 929.53665 0.00000 366.66831 297.24342 DYNA EXTERN> -1886.98169 -3722.07923 0.00000 -2498.69822 0.00000 DYNA PRESS> 0.00000 -53.21394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 113400 226.80000 -3762.96071 2063.21294 -5826.17366 302.38998 DYNA PROP> 21.47767 -3740.48953 2122.14946 22.47118 79.82091 DYNA INTERN> 688.13711 929.53665 0.00000 366.66831 297.24342 DYNA EXTERN> -1886.98169 -3722.07923 0.00000 -2498.69822 0.00000 DYNA PRESS> 0.00000 -53.21394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113400 UPDECI: Nonbond update at step 113420 UPDECI: Nonbond update at step 113440 UPDECI: Nonbond update at step 113460 UPDECI: Nonbond update at step 113480 DYNA> 113500 227.00000 -3766.13986 2057.74178 -5823.88164 301.58811 DYNA PROP> 20.99116 -3744.30290 2114.26352 21.83696 2330.00634 DYNA INTERN> 666.92538 952.99572 0.00000 385.71629 291.80285 DYNA EXTERN> -1883.18984 -3733.90455 0.00000 -2504.22749 0.00000 DYNA PRESS> 0.00000 -1553.33756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113500 UPDECI: Nonbond update at step 113520 UPDECI: Nonbond update at step 113540 UPDECI: Nonbond update at step 113560 UPDECI: Nonbond update at step 113580 DYNA> 113600 227.20000 -3763.13741 2002.56081 -5765.69822 293.50064 DYNA PROP> 21.38523 -3744.16483 2061.90669 18.97259 2290.26225 DYNA INTERN> 680.89168 982.52033 0.00000 372.00422 285.83559 DYNA EXTERN> -1856.45459 -3720.28904 0.00000 -2510.20642 0.00000 DYNA PRESS> 0.00000 -1526.84150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 113600 227.20000 -3763.13741 2002.56081 -5765.69822 293.50064 DYNA PROP> 21.38523 -3736.18362 2061.90669 26.95380 2290.26225 DYNA INTERN> 680.89168 982.52033 0.00000 372.00422 285.83559 DYNA EXTERN> -1856.45459 -3720.28904 0.00000 -2510.20642 0.00000 DYNA PRESS> 0.00000 -1526.84150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113600 UPDECI: Nonbond update at step 113620 UPDECI: Nonbond update at step 113640 UPDECI: Nonbond update at step 113660 UPDECI: Nonbond update at step 113680 DYNA> 113700 227.40000 -3763.70881 2025.61762 -5789.32643 296.87991 DYNA PROP> 21.47962 -3745.14787 2085.18335 18.56094 2469.96785 DYNA INTERN> 682.05467 962.09859 0.00000 384.41804 299.80748 DYNA EXTERN> -1872.63844 -3712.24473 0.00000 -2532.82204 0.00000 DYNA PRESS> 0.00000 -1646.64523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113700 UPDECI: Nonbond update at step 113720 UPDECI: Nonbond update at step 113740 UPDECI: Nonbond update at step 113760 UPDECI: Nonbond update at step 113780 DYNA> 113800 227.60000 -3763.05693 2009.01899 -5772.07592 294.44717 DYNA PROP> 21.50306 -3744.25428 2068.75132 18.80265 2576.11031 DYNA INTERN> 676.43156 958.59180 0.00000 382.33816 317.40181 DYNA EXTERN> -1869.51472 -3708.97989 0.00000 -2528.34464 0.00000 DYNA PRESS> 0.00000 -1717.40688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 113800 227.60000 -3763.05693 2009.01899 -5772.07592 294.44717 DYNA PROP> 21.50306 -3739.67167 2068.75132 23.38526 2576.11031 DYNA INTERN> 676.43156 958.59180 0.00000 382.33816 317.40181 DYNA EXTERN> -1869.51472 -3708.97989 0.00000 -2528.34464 0.00000 DYNA PRESS> 0.00000 -1717.40688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113800 UPDECI: Nonbond update at step 113820 UPDECI: Nonbond update at step 113840 UPDECI: Nonbond update at step 113860 UPDECI: Nonbond update at step 113880 DYNA> 113900 227.80000 -3766.05111 2066.51672 -5832.56783 302.87419 DYNA PROP> 20.81411 -3743.18441 2122.37764 22.86670 2788.20107 DYNA INTERN> 663.83308 943.63539 0.00000 365.15280 312.14484 DYNA EXTERN> -1858.57528 -3749.66016 0.00000 -2509.09849 0.00000 DYNA PRESS> 0.00000 -1858.80071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 113900 UPDECI: Nonbond update at step 113920 UPDECI: Nonbond update at step 113940 UPDECI: Nonbond update at step 113960 UPDECI: Nonbond update at step 113980 DYNA> 114000 228.00000 -3761.13879 2019.59687 -5780.73566 295.99749 DYNA PROP> 21.47499 -3742.86327 2079.15613 18.27552 1888.40442 DYNA INTERN> 679.02837 966.76743 0.00000 389.58092 324.41798 DYNA EXTERN> -1870.94809 -3772.27386 0.00000 -2497.30840 0.00000 DYNA PRESS> 0.00000 -1258.93628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 228.00000 -3763.88876 2040.73189 -5804.62065 299.09509 AVER PROP> 21.36820 -3744.36582 2099.31284 19.52293 2159.96458 AVER INTERN> 676.85147 954.17793 0.00000 371.18776 308.67339 AVER EXTERN> -1872.47604 -3724.13671 0.00000 -2518.89845 0.00000 AVER PRESS> 0.00000 -1439.97639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 228.00000 1.37077 24.70246 25.38687 3.62046 FLUC PROP> 0.22931 0.83261 24.01215 1.23629 724.54369 FLUC INTERN> 18.34688 23.64181 0.00000 12.54988 13.16053 FLUC EXTERN> 19.55182 17.55450 0.00000 12.64588 0.00000 FLUC PRESS> 0.00000 483.02913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.95076430E-03 1.95076430E-03 E AT STEP 0 : -3745.3422 -3745.3422 CORR. COEFFICIENT : 0.67635009 0.67635009 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 114000 228.00000 -3761.13879 2019.59687 -5780.73566 295.99749 DYNA PROP> 21.47499 -3749.82813 2079.15613 11.31066 1888.40442 DYNA INTERN> 679.02837 966.76743 0.00000 389.58092 324.41798 DYNA EXTERN> -1870.94809 -3772.27386 0.00000 -2497.30840 0.00000 DYNA PRESS> 0.00000 -1258.93628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114000 UPDECI: Nonbond update at step 114020 UPDECI: Nonbond update at step 114040 UPDECI: Nonbond update at step 114060 UPDECI: Nonbond update at step 114080 DYNA> 114100 228.20000 -3760.72616 2029.47149 -5790.19765 297.44474 DYNA PROP> 21.46500 -3742.74570 2089.26389 17.98045 2190.75594 DYNA INTERN> 677.23186 986.53138 0.00000 376.75521 279.99740 DYNA EXTERN> -1876.13792 -3751.25497 0.00000 -2483.32060 0.00000 DYNA PRESS> 0.00000 -1460.50396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114100 UPDECI: Nonbond update at step 114120 UPDECI: Nonbond update at step 114140 UPDECI: Nonbond update at step 114160 UPDECI: Nonbond update at step 114180 DYNA> 114200 228.40000 -3763.33167 2067.00712 -5830.33879 302.94606 DYNA PROP> 21.09714 -3743.16704 2124.73390 20.16463 2468.73543 DYNA INTERN> 672.56099 943.00095 0.00000 403.83622 300.18919 DYNA EXTERN> -1911.39363 -3731.39907 0.00000 -2507.13343 0.00000 DYNA PRESS> 0.00000 -1645.82362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 114200 228.40000 -3763.33167 2067.00712 -5830.33879 302.94606 DYNA PROP> 21.09714 -3751.53388 2124.73390 11.79779 2468.73543 DYNA INTERN> 672.56099 943.00095 0.00000 403.83622 300.18919 DYNA EXTERN> -1911.39363 -3731.39907 0.00000 -2507.13343 0.00000 DYNA PRESS> 0.00000 -1645.82362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114200 UPDECI: Nonbond update at step 114220 UPDECI: Nonbond update at step 114240 UPDECI: Nonbond update at step 114260 UPDECI: Nonbond update at step 114280 DYNA> 114300 228.60000 -3762.46481 2061.03673 -5823.50155 302.07102 DYNA PROP> 21.41023 -3743.20143 2120.26726 19.26338 1746.39256 DYNA INTERN> 702.30000 929.31424 0.00000 348.43280 309.05961 DYNA EXTERN> -1861.85204 -3747.04466 0.00000 -2503.71151 0.00000 DYNA PRESS> 0.00000 -1164.26171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114300 UPDECI: Nonbond update at step 114320 UPDECI: Nonbond update at step 114340 UPDECI: Nonbond update at step 114360 UPDECI: Nonbond update at step 114380 DYNA> 114400 228.80000 -3762.98751 1999.66334 -5762.65085 293.07598 DYNA PROP> 21.50470 -3743.86933 2059.53237 19.11818 1543.79246 DYNA INTERN> 687.55171 939.52496 0.00000 368.19496 318.90521 DYNA EXTERN> -1846.49858 -3701.18473 0.00000 -2529.14438 0.00000 DYNA PRESS> 0.00000 -1029.19497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 114400 228.80000 -3762.98751 1999.66334 -5762.65085 293.07598 DYNA PROP> 21.50470 -3746.88812 2059.53237 16.09939 1543.79246 DYNA INTERN> 687.55171 939.52496 0.00000 368.19496 318.90521 DYNA EXTERN> -1846.49858 -3701.18473 0.00000 -2529.14438 0.00000 DYNA PRESS> 0.00000 -1029.19497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114400 UPDECI: Nonbond update at step 114420 UPDECI: Nonbond update at step 114440 UPDECI: Nonbond update at step 114460 UPDECI: Nonbond update at step 114480 DYNA> 114500 229.00000 -3764.64528 2082.80328 -5847.44856 305.26119 DYNA PROP> 21.21228 -3743.79309 2140.90817 20.85218 3768.99735 DYNA INTERN> 676.81518 930.31658 0.00000 357.59222 301.36678 DYNA EXTERN> -1897.89429 -3685.57791 0.00000 -2530.06712 0.00000 DYNA PRESS> 0.00000 -2512.66490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114500 UPDECI: Nonbond update at step 114520 UPDECI: Nonbond update at step 114540 UPDECI: Nonbond update at step 114560 UPDECI: Nonbond update at step 114580 DYNA> 114600 229.20000 -3763.75305 2036.74181 -5800.49485 298.51030 DYNA PROP> 21.11647 -3742.77453 2094.30557 20.97852 903.83824 DYNA INTERN> 655.45918 970.22782 0.00000 367.45760 308.94946 DYNA EXTERN> -1875.30079 -3707.41914 0.00000 -2519.86898 0.00000 DYNA PRESS> 0.00000 -602.55882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 114600 229.20000 -3763.75305 2036.74181 -5800.49485 298.51030 DYNA PROP> 21.11647 -3744.90589 2094.30557 18.84716 903.83824 DYNA INTERN> 655.45918 970.22782 0.00000 367.45760 308.94946 DYNA EXTERN> -1875.30079 -3707.41914 0.00000 -2519.86898 0.00000 DYNA PRESS> 0.00000 -602.55882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114600 UPDECI: Nonbond update at step 114620 UPDECI: Nonbond update at step 114640 UPDECI: Nonbond update at step 114660 UPDECI: Nonbond update at step 114680 DYNA> 114700 229.40000 -3761.14410 2018.41369 -5779.55779 295.82408 DYNA PROP> 21.58948 -3743.49050 2078.23636 17.65360 3533.16665 DYNA INTERN> 721.64502 963.92373 0.00000 377.92552 288.13436 DYNA EXTERN> -1892.00113 -3713.61810 0.00000 -2525.56719 0.00000 DYNA PRESS> 0.00000 -2355.44443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114700 UPDECI: Nonbond update at step 114720 UPDECI: Nonbond update at step 114740 UPDECI: Nonbond update at step 114760 UPDECI: Nonbond update at step 114780 DYNA> 114800 229.60000 -3762.66267 2035.91163 -5798.57430 298.38862 DYNA PROP> 21.38461 -3743.66246 2094.95871 19.00021 2977.93454 DYNA INTERN> 700.20940 935.01660 0.00000 394.96344 299.56138 DYNA EXTERN> -1893.34689 -3711.03353 0.00000 -2523.94470 0.00000 DYNA PRESS> 0.00000 -1985.28969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 114800 229.60000 -3762.66267 2035.91163 -5798.57430 298.38862 DYNA PROP> 21.38461 -3745.61277 2094.95871 17.04990 2977.93454 DYNA INTERN> 700.20940 935.01660 0.00000 394.96344 299.56138 DYNA EXTERN> -1893.34689 -3711.03353 0.00000 -2523.94470 0.00000 DYNA PRESS> 0.00000 -1985.28969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114800 UPDECI: Nonbond update at step 114820 UPDECI: Nonbond update at step 114840 UPDECI: Nonbond update at step 114860 UPDECI: Nonbond update at step 114880 DYNA> 114900 229.80000 -3763.13402 2048.99456 -5812.12858 300.30609 DYNA PROP> 21.27708 -3743.60007 2107.43645 19.53395 2450.89879 DYNA INTERN> 647.08809 931.99636 0.00000 380.55106 309.91860 DYNA EXTERN> -1862.07769 -3707.15634 0.00000 -2512.44867 0.00000 DYNA PRESS> 0.00000 -1633.93253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 114900 UPDECI: Nonbond update at step 114920 UPDECI: Nonbond update at step 114940 UPDECI: Nonbond update at step 114960 UPDECI: Nonbond update at step 114980 DYNA> 115000 230.00000 -3764.24486 2044.26948 -5808.51434 299.61357 DYNA PROP> 20.81049 -3742.96893 2101.16601 21.27592 2256.20663 DYNA INTERN> 649.94222 970.90338 0.00000 369.87094 311.03697 DYNA EXTERN> -1894.67138 -3701.94778 0.00000 -2513.64869 0.00000 DYNA PRESS> 0.00000 -1504.13775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 230.00000 -3762.82814 2042.23849 -5805.06664 299.31590 AVER PROP> 21.37766 -3743.24811 2100.96323 19.58004 2141.88214 AVER INTERN> 680.65391 948.02558 0.00000 371.18946 303.34001 AVER EXTERN> -1870.54776 -3723.77050 0.00000 -2513.95734 0.00000 AVER PRESS> 0.00000 -1427.92143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 230.00000 1.12902 25.18242 25.73851 3.69080 FLUC PROP> 0.21747 0.44535 24.57452 1.11197 877.38307 FLUC INTERN> 18.07982 21.42969 0.00000 13.86491 12.01448 FLUC EXTERN> 20.97561 23.26631 0.00000 13.59138 0.00000 FLUC PRESS> 0.00000 584.92205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.39575822E-04 -6.39575822E-04 E AT STEP 0 : -3742.9280 -3742.9280 CORR. COEFFICIENT : -0.41456992 -0.41456992 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 115000 230.00000 -3764.24486 2044.26948 -5808.51434 299.61357 DYNA PROP> 20.81049 -3744.21515 2101.16601 20.02970 2256.20663 DYNA INTERN> 649.94222 970.90338 0.00000 369.87094 311.03697 DYNA EXTERN> -1894.67138 -3701.94778 0.00000 -2513.64869 0.00000 DYNA PRESS> 0.00000 -1504.13775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115000 UPDECI: Nonbond update at step 115020 UPDECI: Nonbond update at step 115040 UPDECI: Nonbond update at step 115060 UPDECI: Nonbond update at step 115080 DYNA> 115100 230.20000 -3759.42473 1996.94601 -5756.37074 292.67772 DYNA PROP> 21.71532 -3742.35709 2058.25974 17.06764 682.03130 DYNA INTERN> 685.94097 978.13609 0.00000 365.81489 310.41866 DYNA EXTERN> -1886.44549 -3715.55697 0.00000 -2494.67889 0.00000 DYNA PRESS> 0.00000 -454.68753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115100 UPDECI: Nonbond update at step 115120 UPDECI: Nonbond update at step 115140 UPDECI: Nonbond update at step 115160 UPDECI: Nonbond update at step 115180 DYNA> 115200 230.40000 -3761.08019 2035.81754 -5796.89773 298.37483 DYNA PROP> 21.49087 -3742.42336 2095.25381 18.65683 1679.46500 DYNA INTERN> 689.10096 943.83546 0.00000 347.87119 301.15067 DYNA EXTERN> -1872.32081 -3708.38284 0.00000 -2498.15236 0.00000 DYNA PRESS> 0.00000 -1119.64333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 115200 230.40000 -3761.08019 2035.81754 -5796.89773 298.37483 DYNA PROP> 21.49087 -3740.33017 2095.25381 20.75001 1679.46500 DYNA INTERN> 689.10096 943.83546 0.00000 347.87119 301.15067 DYNA EXTERN> -1872.32081 -3708.38284 0.00000 -2498.15236 0.00000 DYNA PRESS> 0.00000 -1119.64333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115200 UPDECI: Nonbond update at step 115220 UPDECI: Nonbond update at step 115240 UPDECI: Nonbond update at step 115260 UPDECI: Nonbond update at step 115280 DYNA> 115300 230.60000 -3761.48334 2009.64195 -5771.12529 294.53847 DYNA PROP> 21.44219 -3742.37730 2068.61931 19.10604 1664.84900 DYNA INTERN> 690.47691 974.44739 0.00000 359.99534 303.30854 DYNA EXTERN> -1852.84033 -3735.02846 0.00000 -2511.48467 0.00000 DYNA PRESS> 0.00000 -1109.89933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115300 UPDECI: Nonbond update at step 115320 UPDECI: Nonbond update at step 115340 UPDECI: Nonbond update at step 115360 UPDECI: Nonbond update at step 115380 DYNA> 115400 230.80000 -3761.53778 2046.44618 -5807.98395 299.93259 DYNA PROP> 21.47985 -3742.06298 2105.40895 19.47479 2651.35507 DYNA INTERN> 665.04251 939.90040 0.00000 363.18364 329.62849 DYNA EXTERN> -1912.91541 -3676.49137 0.00000 -2516.33220 0.00000 DYNA PRESS> 0.00000 -1767.57005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 115400 230.80000 -3761.53778 2046.44618 -5807.98395 299.93259 DYNA PROP> 21.47985 -3746.49921 2105.40895 15.03856 2651.35507 DYNA INTERN> 665.04251 939.90040 0.00000 363.18364 329.62849 DYNA EXTERN> -1912.91541 -3676.49137 0.00000 -2516.33220 0.00000 DYNA PRESS> 0.00000 -1767.57005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115400 UPDECI: Nonbond update at step 115420 UPDECI: Nonbond update at step 115440 UPDECI: Nonbond update at step 115460 UPDECI: Nonbond update at step 115480 DYNA> 115500 231.00000 -3763.54351 2097.27920 -5860.82272 307.38282 DYNA PROP> 21.26840 -3742.00245 2154.51948 21.54106 2354.00815 DYNA INTERN> 675.81560 901.87239 0.00000 377.58840 291.40022 DYNA EXTERN> -1866.34424 -3727.85434 0.00000 -2513.30074 0.00000 DYNA PRESS> 0.00000 -1569.33877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115500 UPDECI: Nonbond update at step 115520 UPDECI: Nonbond update at step 115540 UPDECI: Nonbond update at step 115560 UPDECI: Nonbond update at step 115580 DYNA> 115600 231.20000 -3760.98079 2011.21751 -5772.19830 294.76939 DYNA PROP> 21.36325 -3741.73046 2069.82091 19.25033 1276.91147 DYNA INTERN> 697.59156 946.82326 0.00000 372.68516 312.69851 DYNA EXTERN> -1864.64759 -3729.39427 0.00000 -2507.95495 0.00000 DYNA PRESS> 0.00000 -851.27431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 115600 231.20000 -3760.98079 2011.21751 -5772.19830 294.76939 DYNA PROP> 21.36325 -3741.69938 2069.82091 19.28141 1276.91147 DYNA INTERN> 697.59156 946.82326 0.00000 372.68516 312.69851 DYNA EXTERN> -1864.64759 -3729.39427 0.00000 -2507.95495 0.00000 DYNA PRESS> 0.00000 -851.27431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115600 UPDECI: Nonbond update at step 115620 UPDECI: Nonbond update at step 115640 UPDECI: Nonbond update at step 115660 UPDECI: Nonbond update at step 115680 DYNA> 115700 231.40000 -3760.37187 2007.22391 -5767.59578 294.18407 DYNA PROP> 21.54731 -3741.46512 2066.25937 18.90675 1947.83446 DYNA INTERN> 697.18127 987.70899 0.00000 367.19600 313.21494 DYNA EXTERN> -1892.12230 -3731.18558 0.00000 -2509.58910 0.00000 DYNA PRESS> 0.00000 -1298.55631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115700 UPDECI: Nonbond update at step 115720 UPDECI: Nonbond update at step 115740 UPDECI: Nonbond update at step 115760 UPDECI: Nonbond update at step 115780 DYNA> 115800 231.60000 -3761.81247 2058.73336 -5820.54584 301.73344 DYNA PROP> 21.40584 -3742.46969 2117.42927 19.34279 3193.06105 DYNA INTERN> 702.12686 925.58857 0.00000 361.07302 300.08350 DYNA EXTERN> -1845.91077 -3723.10773 0.00000 -2540.39929 0.00000 DYNA PRESS> 0.00000 -2128.70737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 115800 231.60000 -3761.81247 2058.73336 -5820.54584 301.73344 DYNA PROP> 21.40584 -3745.06505 2117.42927 16.74743 3193.06105 DYNA INTERN> 702.12686 925.58857 0.00000 361.07302 300.08350 DYNA EXTERN> -1845.91077 -3723.10773 0.00000 -2540.39929 0.00000 DYNA PRESS> 0.00000 -2128.70737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115800 UPDECI: Nonbond update at step 115820 UPDECI: Nonbond update at step 115840 UPDECI: Nonbond update at step 115860 UPDECI: Nonbond update at step 115880 DYNA> 115900 231.80000 -3762.89141 2038.82517 -5801.71658 298.81564 DYNA PROP> 21.08200 -3742.90132 2096.45687 19.99009 716.58108 DYNA INTERN> 650.41569 965.49223 0.00000 362.68594 305.57425 DYNA EXTERN> -1816.79831 -3737.03478 0.00000 -2532.05161 0.00000 DYNA PRESS> 0.00000 -477.72072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 115900 UPDECI: Nonbond update at step 115920 UPDECI: Nonbond update at step 115940 UPDECI: Nonbond update at step 115960 UPDECI: Nonbond update at step 115980 DYNA> 116000 232.00000 -3763.16804 2036.20297 -5799.37100 298.43132 DYNA PROP> 21.13898 -3743.29481 2094.38373 19.87323 1644.49231 DYNA INTERN> 657.24524 967.01461 0.00000 378.28867 293.02841 DYNA EXTERN> -1826.23451 -3729.40796 0.00000 -2539.30546 0.00000 DYNA PRESS> 0.00000 -1096.32820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 232.00000 -3761.76310 2045.36452 -5807.12762 299.77406 AVER PROP> 21.29698 -3742.25498 2103.89474 19.50811 2037.17551 AVER INTERN> 674.77663 954.75820 0.00000 370.16131 304.46353 AVER EXTERN> -1877.29713 -3718.85321 0.00000 -2515.13695 0.00000 AVER PRESS> 0.00000 -1358.11701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 232.00000 1.25208 24.85939 25.52838 3.64346 FLUC PROP> 0.22350 0.60517 24.20077 1.22288 835.01220 FLUC INTERN> 17.32097 20.45919 0.00000 10.02065 11.96098 FLUC EXTERN> 23.74660 20.55838 0.00000 14.67186 0.00000 FLUC PRESS> 0.00000 556.67480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.18559504E-04 -6.18559504E-04 E AT STEP 0 : -3741.9454 -3741.9454 CORR. COEFFICIENT : -0.29506028 -0.29506028 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 116000 232.00000 -3763.16804 2036.20297 -5799.37100 298.43132 DYNA PROP> 21.13898 -3746.22224 2094.38373 16.94580 1644.49231 DYNA INTERN> 657.24524 967.01461 0.00000 378.28867 293.02841 DYNA EXTERN> -1826.23451 -3729.40796 0.00000 -2539.30546 0.00000 DYNA PRESS> 0.00000 -1096.32820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116000 UPDECI: Nonbond update at step 116020 UPDECI: Nonbond update at step 116040 UPDECI: Nonbond update at step 116060 UPDECI: Nonbond update at step 116080 DYNA> 116100 232.20000 -3762.57636 2003.01668 -5765.59304 293.56745 DYNA PROP> 21.31948 -3743.11181 2061.82902 19.46455 1738.66425 DYNA INTERN> 686.93717 939.96767 0.00000 378.87904 305.79410 DYNA EXTERN> -1830.56205 -3721.13331 0.00000 -2525.47566 0.00000 DYNA PRESS> 0.00000 -1159.10950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116100 UPDECI: Nonbond update at step 116120 UPDECI: Nonbond update at step 116140 UPDECI: Nonbond update at step 116160 UPDECI: Nonbond update at step 116180 DYNA> 116200 232.40000 -3762.04919 2020.13252 -5782.18171 296.07600 DYNA PROP> 21.42650 -3742.49341 2078.94499 19.55578 2442.72335 DYNA INTERN> 689.75744 966.51384 0.00000 359.86026 291.56170 DYNA EXTERN> -1866.16438 -3696.54016 0.00000 -2527.17042 0.00000 DYNA PRESS> 0.00000 -1628.48224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 116200 232.40000 -3762.04919 2020.13252 -5782.18171 296.07600 DYNA PROP> 21.42650 -3742.15307 2078.94499 19.89611 2442.72335 DYNA INTERN> 689.75744 966.51384 0.00000 359.86026 291.56170 DYNA EXTERN> -1866.16438 -3696.54016 0.00000 -2527.17042 0.00000 DYNA PRESS> 0.00000 -1628.48224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116200 UPDECI: Nonbond update at step 116220 UPDECI: Nonbond update at step 116240 UPDECI: Nonbond update at step 116260 UPDECI: Nonbond update at step 116280 DYNA> 116300 232.60000 -3759.13356 2036.51715 -5795.65071 298.47737 DYNA PROP> 21.83335 -3741.84674 2097.85251 17.28682 2266.38532 DYNA INTERN> 723.56845 929.76782 0.00000 383.58536 305.82859 DYNA EXTERN> -1868.88528 -3740.37431 0.00000 -2529.14133 0.00000 DYNA PRESS> 0.00000 -1510.92355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116300 UPDECI: Nonbond update at step 116320 UPDECI: Nonbond update at step 116340 UPDECI: Nonbond update at step 116360 UPDECI: Nonbond update at step 116380 DYNA> 116400 232.80000 -3761.42709 2009.62234 -5771.04942 294.53559 DYNA PROP> 21.49620 -3742.43815 2069.00671 18.98893 3113.79597 DYNA INTERN> 698.67722 977.82678 0.00000 359.43446 300.06388 DYNA EXTERN> -1865.88048 -3706.91081 0.00000 -2534.26048 0.00000 DYNA PRESS> 0.00000 -2075.86398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 116400 232.80000 -3761.42709 2009.62234 -5771.04942 294.53559 DYNA PROP> 21.49620 -3740.14472 2069.00671 21.28237 3113.79597 DYNA INTERN> 698.67722 977.82678 0.00000 359.43446 300.06388 DYNA EXTERN> -1865.88048 -3706.91081 0.00000 -2534.26048 0.00000 DYNA PRESS> 0.00000 -2075.86398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116400 UPDECI: Nonbond update at step 116420 UPDECI: Nonbond update at step 116440 UPDECI: Nonbond update at step 116460 UPDECI: Nonbond update at step 116480 DYNA> 116500 233.00000 -3762.77317 2073.20606 -5835.97923 303.85459 DYNA PROP> 21.22674 -3742.82516 2131.43995 19.94801 2611.01821 DYNA INTERN> 670.58083 929.94547 0.00000 338.18524 318.40419 DYNA EXTERN> -1850.84666 -3709.24730 0.00000 -2533.00100 0.00000 DYNA PRESS> 0.00000 -1740.67881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116500 UPDECI: Nonbond update at step 116520 UPDECI: Nonbond update at step 116540 UPDECI: Nonbond update at step 116560 UPDECI: Nonbond update at step 116580 DYNA> 116600 233.20000 -3761.63171 2036.02897 -5797.66068 298.40582 DYNA PROP> 21.31230 -3742.22056 2094.73295 19.41116 2430.60271 DYNA INTERN> 701.87300 949.41735 0.00000 342.32164 300.59931 DYNA EXTERN> -1873.52759 -3681.30613 0.00000 -2537.03826 0.00000 DYNA PRESS> 0.00000 -1620.40181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 116600 233.20000 -3761.63171 2036.02897 -5797.66068 298.40582 DYNA PROP> 21.31230 -3745.06979 2094.73295 16.56193 2430.60271 DYNA INTERN> 701.87300 949.41735 0.00000 342.32164 300.59931 DYNA EXTERN> -1873.52759 -3681.30613 0.00000 -2537.03826 0.00000 DYNA PRESS> 0.00000 -1620.40181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116600 UPDECI: Nonbond update at step 116620 UPDECI: Nonbond update at step 116640 UPDECI: Nonbond update at step 116660 UPDECI: Nonbond update at step 116680 DYNA> 116700 233.40000 -3762.57397 2060.09989 -5822.67386 301.93372 DYNA PROP> 21.17303 -3742.28784 2118.16247 20.28613 2025.93231 DYNA INTERN> 661.50781 949.01163 0.00000 377.55883 306.92756 DYNA EXTERN> -1846.79808 -3738.35025 0.00000 -2532.53135 0.00000 DYNA PRESS> 0.00000 -1350.62154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116700 UPDECI: Nonbond update at step 116720 UPDECI: Nonbond update at step 116740 UPDECI: Nonbond update at step 116760 UPDECI: Nonbond update at step 116780 DYNA> 116800 233.60000 -3762.21224 2069.99193 -5832.20417 303.38352 DYNA PROP> 21.13588 -3741.67505 2127.28052 20.53719 1524.93866 DYNA INTERN> 673.81291 921.94664 0.00000 365.68888 319.97569 DYNA EXTERN> -1844.75440 -3742.42763 0.00000 -2526.44626 0.00000 DYNA PRESS> 0.00000 -1016.62577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 116800 233.60000 -3762.21224 2069.99193 -5832.20417 303.38352 DYNA PROP> 21.13588 -3741.51000 2127.28052 20.70224 1524.93866 DYNA INTERN> 673.81291 921.94664 0.00000 365.68888 319.97569 DYNA EXTERN> -1844.75440 -3742.42763 0.00000 -2526.44626 0.00000 DYNA PRESS> 0.00000 -1016.62577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116800 UPDECI: Nonbond update at step 116820 UPDECI: Nonbond update at step 116840 UPDECI: Nonbond update at step 116860 UPDECI: Nonbond update at step 116880 DYNA> 116900 233.80000 -3762.25492 2050.15886 -5812.41378 300.47674 DYNA PROP> 20.95142 -3741.62095 2106.72644 20.63396 2409.34693 DYNA INTERN> 648.62714 944.04250 0.00000 378.58518 298.88988 DYNA EXTERN> -1843.25273 -3709.60973 0.00000 -2529.69600 0.00000 DYNA PRESS> 0.00000 -1606.23129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 116900 UPDECI: Nonbond update at step 116920 UPDECI: Nonbond update at step 116940 UPDECI: Nonbond update at step 116960 UPDECI: Nonbond update at step 116980 DYNA> 117000 234.00000 -3760.26578 1990.03419 -5750.29997 291.66470 DYNA PROP> 21.36915 -3741.39459 2048.49401 18.87120 2106.71169 DYNA INTERN> 699.92180 954.09780 0.00000 374.05671 320.48057 DYNA EXTERN> -1849.20469 -3734.49200 0.00000 -2515.16017 0.00000 DYNA PRESS> 0.00000 -1404.47446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 234.00000 -3761.65706 2036.91575 -5798.57280 298.53579 AVER PROP> 21.33785 -3742.12622 2095.50999 19.53084 2052.27801 AVER INTERN> 676.48277 948.32909 0.00000 372.09074 303.02186 AVER EXTERN> -1847.02285 -3722.39654 0.00000 -2529.07788 0.00000 AVER PRESS> 0.00000 -1368.18534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 234.00000 1.21514 25.09281 25.67773 3.67767 FLUC PROP> 0.22427 0.51846 24.43890 1.17529 681.84858 FLUC INTERN> 17.81606 21.17431 0.00000 14.77290 11.36835 FLUC EXTERN> 17.82349 18.82399 0.00000 5.86687 0.00000 FLUC PRESS> 0.00000 454.56572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19427692E-03 1.19427692E-03 E AT STEP 0 : -3742.7240 -3742.7240 CORR. COEFFICIENT : 0.66496701 0.66496701 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 117000 234.00000 -3760.26578 1990.03419 -5750.29997 291.66470 DYNA PROP> 21.36915 -3741.77831 2048.49401 18.48748 2106.71169 DYNA INTERN> 699.92180 954.09780 0.00000 374.05671 320.48057 DYNA EXTERN> -1849.20469 -3734.49200 0.00000 -2515.16017 0.00000 DYNA PRESS> 0.00000 -1404.47446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117000 UPDECI: Nonbond update at step 117020 UPDECI: Nonbond update at step 117040 UPDECI: Nonbond update at step 117060 UPDECI: Nonbond update at step 117080 DYNA> 117100 234.20000 -3759.64425 2023.82738 -5783.47163 296.61752 DYNA PROP> 21.27084 -3741.44494 2082.42611 18.19931 2489.66614 DYNA INTERN> 657.45813 968.18391 0.00000 371.30391 323.33042 DYNA EXTERN> -1879.75262 -3702.01823 0.00000 -2521.97716 0.00000 DYNA PRESS> 0.00000 -1659.77742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117100 UPDECI: Nonbond update at step 117120 UPDECI: Nonbond update at step 117140 UPDECI: Nonbond update at step 117160 UPDECI: Nonbond update at step 117180 DYNA> 117200 234.40000 -3761.07658 2026.47236 -5787.54894 297.00518 DYNA PROP> 21.28360 -3741.70151 2084.56958 19.37507 2272.12436 DYNA INTERN> 690.11550 925.26895 0.00000 382.14547 316.23312 DYNA EXTERN> -1875.07501 -3707.28957 0.00000 -2518.94739 0.00000 DYNA PRESS> 0.00000 -1514.74957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 117200 234.40000 -3761.07658 2026.47236 -5787.54894 297.00518 DYNA PROP> 21.28360 -3747.25072 2084.56958 13.82587 2272.12436 DYNA INTERN> 690.11550 925.26895 0.00000 382.14547 316.23312 DYNA EXTERN> -1875.07501 -3707.28957 0.00000 -2518.94739 0.00000 DYNA PRESS> 0.00000 -1514.74957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117200 UPDECI: Nonbond update at step 117220 UPDECI: Nonbond update at step 117240 UPDECI: Nonbond update at step 117260 UPDECI: Nonbond update at step 117280 DYNA> 117300 234.60000 -3761.94763 2049.79462 -5811.74225 300.42335 DYNA PROP> 21.18713 -3742.37256 2107.79420 19.57506 1662.53782 DYNA INTERN> 672.64834 926.31782 0.00000 402.37236 305.32873 DYNA EXTERN> -1863.44062 -3733.44438 0.00000 -2521.52450 0.00000 DYNA PRESS> 0.00000 -1108.35855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117300 UPDECI: Nonbond update at step 117320 UPDECI: Nonbond update at step 117340 UPDECI: Nonbond update at step 117360 UPDECI: Nonbond update at step 117380 DYNA> 117400 234.80000 -3762.43199 2054.12722 -5816.55921 301.05835 DYNA PROP> 20.90161 -3742.47625 2111.11138 19.95574 2072.19140 DYNA INTERN> 660.45046 935.73631 0.00000 384.18400 295.31537 DYNA EXTERN> -1873.04447 -3691.16699 0.00000 -2528.03390 0.00000 DYNA PRESS> 0.00000 -1381.46094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 117400 234.80000 -3762.43199 2054.12722 -5816.55921 301.05835 DYNA PROP> 20.90161 -3746.21723 2111.11138 16.21477 2072.19140 DYNA INTERN> 660.45046 935.73631 0.00000 384.18400 295.31537 DYNA EXTERN> -1873.04447 -3691.16699 0.00000 -2528.03390 0.00000 DYNA PRESS> 0.00000 -1381.46094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117400 UPDECI: Nonbond update at step 117420 UPDECI: Nonbond update at step 117440 UPDECI: Nonbond update at step 117460 UPDECI: Nonbond update at step 117480 DYNA> 117500 235.00000 -3760.95738 2033.19143 -5794.14881 297.98994 DYNA PROP> 20.94590 -3741.31526 2090.57832 19.64212 1618.96878 DYNA INTERN> 633.83810 967.77347 0.00000 369.50720 309.76868 DYNA EXTERN> -1866.40288 -3679.57802 0.00000 -2529.05535 0.00000 DYNA PRESS> 0.00000 -1079.31252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117500 UPDECI: Nonbond update at step 117520 UPDECI: Nonbond update at step 117540 UPDECI: Nonbond update at step 117560 UPDECI: Nonbond update at step 117580 DYNA> 117600 235.20000 -3759.31030 2048.38396 -5807.69426 300.21660 DYNA PROP> 21.33845 -3741.11497 2107.58561 18.19533 3626.25992 DYNA INTERN> 657.09147 971.90509 0.00000 366.76132 300.44462 DYNA EXTERN> -1888.88980 -3685.22657 0.00000 -2529.78038 0.00000 DYNA PRESS> 0.00000 -2417.50661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 117600 235.20000 -3759.31030 2048.38396 -5807.69426 300.21660 DYNA PROP> 21.33845 -3742.18202 2107.58561 17.12828 3626.25992 DYNA INTERN> 657.09147 971.90509 0.00000 366.76132 300.44462 DYNA EXTERN> -1888.88980 -3685.22657 0.00000 -2529.78038 0.00000 DYNA PRESS> 0.00000 -2417.50661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117600 UPDECI: Nonbond update at step 117620 UPDECI: Nonbond update at step 117640 UPDECI: Nonbond update at step 117660 UPDECI: Nonbond update at step 117680 DYNA> 117700 235.40000 -3758.89334 2055.36801 -5814.26135 301.24020 DYNA PROP> 21.37758 -3740.96201 2114.85626 17.93133 2237.62546 DYNA INTERN> 658.70340 958.76548 0.00000 374.10102 316.86481 DYNA EXTERN> -1884.58480 -3727.68233 0.00000 -2510.42893 0.00000 DYNA PRESS> 0.00000 -1491.75031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117700 UPDECI: Nonbond update at step 117720 UPDECI: Nonbond update at step 117740 UPDECI: Nonbond update at step 117760 UPDECI: Nonbond update at step 117780 DYNA> 117800 235.60000 -3760.33217 2052.00508 -5812.33725 300.74732 DYNA PROP> 21.00873 -3739.74966 2109.15731 20.58251 1426.35612 DYNA INTERN> 634.99939 959.18156 0.00000 369.09794 311.03376 DYNA EXTERN> -1857.09504 -3726.74576 0.00000 -2502.80911 0.00000 DYNA PRESS> 0.00000 -950.90408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 117800 235.60000 -3760.33217 2052.00508 -5812.33725 300.74732 DYNA PROP> 21.00873 -3734.53858 2109.15731 25.79358 1426.35612 DYNA INTERN> 634.99939 959.18156 0.00000 369.09794 311.03376 DYNA EXTERN> -1857.09504 -3726.74576 0.00000 -2502.80911 0.00000 DYNA PRESS> 0.00000 -950.90408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117800 UPDECI: Nonbond update at step 117820 UPDECI: Nonbond update at step 117840 UPDECI: Nonbond update at step 117860 UPDECI: Nonbond update at step 117880 DYNA> 117900 235.80000 -3761.99639 2083.79448 -5845.79087 305.40646 DYNA PROP> 20.88658 -3740.11813 2139.82900 21.87826 2227.43820 DYNA INTERN> 663.52830 921.57220 0.00000 361.98981 290.39193 DYNA EXTERN> -1832.06642 -3737.01882 0.00000 -2514.18787 0.00000 DYNA PRESS> 0.00000 -1484.95880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 117900 UPDECI: Nonbond update at step 117920 UPDECI: Nonbond update at step 117940 UPDECI: Nonbond update at step 117960 UPDECI: Nonbond update at step 117980 DYNA> 118000 236.00000 -3760.29857 2048.01447 -5808.31303 300.16245 DYNA PROP> 21.10123 -3740.96970 2105.91515 19.32886 1459.48278 DYNA INTERN> 657.98171 928.55313 0.00000 380.18032 312.80242 DYNA EXTERN> -1869.71624 -3704.01596 0.00000 -2514.09841 0.00000 DYNA PRESS> 0.00000 -972.98852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 236.00000 -3760.52604 2042.47090 -5802.99694 299.34997 AVER PROP> 21.17886 -3741.17049 2100.54007 19.35555 2134.80953 AVER INTERN> 668.76043 949.05389 0.00000 372.39587 305.64683 AVER EXTERN> -1865.96747 -3714.26348 0.00000 -2518.62302 0.00000 AVER PRESS> 0.00000 -1423.20635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 236.00000 1.31963 25.03405 25.63593 3.66906 FLUC PROP> 0.21411 0.80099 24.44628 1.17073 751.38071 FLUC INTERN> 18.18976 19.32339 0.00000 12.74069 11.34346 FLUC EXTERN> 17.49414 18.92973 0.00000 8.00409 0.00000 FLUC PRESS> 0.00000 500.92048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.90755132E-03 1.90755132E-03 E AT STEP 0 : -3742.1252 -3742.1252 CORR. COEFFICIENT : 0.68747557 0.68747557 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 118000 236.00000 -3760.29857 2048.01447 -5808.31303 300.16245 DYNA PROP> 21.10123 -3745.11214 2105.91515 15.18642 1459.48278 DYNA INTERN> 657.98171 928.55313 0.00000 380.18032 312.80242 DYNA EXTERN> -1869.71624 -3704.01596 0.00000 -2514.09841 0.00000 DYNA PRESS> 0.00000 -972.98852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118000 UPDECI: Nonbond update at step 118020 UPDECI: Nonbond update at step 118040 UPDECI: Nonbond update at step 118060 UPDECI: Nonbond update at step 118080 DYNA> 118100 236.20000 -3759.72633 2035.04666 -5794.77299 298.26185 DYNA PROP> 21.12246 -3740.62464 2093.44166 19.10169 1256.24804 DYNA INTERN> 662.76668 936.23709 0.00000 361.96971 321.31626 DYNA EXTERN> -1847.59724 -3706.39844 0.00000 -2523.06704 0.00000 DYNA PRESS> 0.00000 -837.49869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118100 UPDECI: Nonbond update at step 118120 UPDECI: Nonbond update at step 118140 UPDECI: Nonbond update at step 118160 UPDECI: Nonbond update at step 118180 DYNA> 118200 236.40000 -3760.21622 2045.47869 -5805.69491 299.79080 DYNA PROP> 21.01550 -3740.50463 2103.19086 19.71159 2957.12553 DYNA INTERN> 668.95827 942.56616 0.00000 388.63741 312.44375 DYNA EXTERN> -1871.57673 -3718.73085 0.00000 -2527.99292 0.00000 DYNA PRESS> 0.00000 -1971.41702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 118200 236.40000 -3760.21622 2045.47869 -5805.69491 299.79080 DYNA PROP> 21.01550 -3733.68903 2103.19086 26.52719 2957.12553 DYNA INTERN> 668.95827 942.56616 0.00000 388.63741 312.44375 DYNA EXTERN> -1871.57673 -3718.73085 0.00000 -2527.99292 0.00000 DYNA PRESS> 0.00000 -1971.41702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118200 UPDECI: Nonbond update at step 118220 UPDECI: Nonbond update at step 118240 UPDECI: Nonbond update at step 118260 UPDECI: Nonbond update at step 118280 DYNA> 118300 236.60000 -3759.53225 2058.25686 -5817.78911 301.66360 DYNA PROP> 21.17012 -3740.49379 2116.65732 19.03846 1952.26688 DYNA INTERN> 650.27169 944.16326 0.00000 379.90734 296.57848 DYNA EXTERN> -1836.92960 -3729.37491 0.00000 -2522.40537 0.00000 DYNA PRESS> 0.00000 -1301.51125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118300 UPDECI: Nonbond update at step 118320 UPDECI: Nonbond update at step 118340 UPDECI: Nonbond update at step 118360 UPDECI: Nonbond update at step 118380 DYNA> 118400 236.80000 -3762.00654 2048.60796 -5810.61449 300.24943 DYNA PROP> 20.94484 -3741.10257 2105.38507 20.90397 1803.65109 DYNA INTERN> 650.94265 970.32080 0.00000 379.10937 299.73885 DYNA EXTERN> -1872.91279 -3694.98403 0.00000 -2542.82935 0.00000 DYNA PRESS> 0.00000 -1202.43406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 118400 236.80000 -3762.00654 2048.60796 -5810.61449 300.24943 DYNA PROP> 20.94484 -3742.29073 2105.38507 19.71580 1803.65109 DYNA INTERN> 650.94265 970.32080 0.00000 379.10937 299.73885 DYNA EXTERN> -1872.91279 -3694.98403 0.00000 -2542.82935 0.00000 DYNA PRESS> 0.00000 -1202.43406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118400 UPDECI: Nonbond update at step 118420 UPDECI: Nonbond update at step 118440 UPDECI: Nonbond update at step 118460 UPDECI: Nonbond update at step 118480 DYNA> 118500 237.00000 -3759.31649 2012.85645 -5772.17295 295.00959 DYNA PROP> 21.82837 -3742.44716 2073.39371 16.86933 2428.53073 DYNA INTERN> 694.03079 971.56976 0.00000 373.27569 300.05081 DYNA EXTERN> -1843.97626 -3710.66968 0.00000 -2556.45406 0.00000 DYNA PRESS> 0.00000 -1619.02049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118500 UPDECI: Nonbond update at step 118520 UPDECI: Nonbond update at step 118540 UPDECI: Nonbond update at step 118560 UPDECI: Nonbond update at step 118580 DYNA> 118600 237.20000 -3762.01003 2055.12010 -5817.13012 301.20387 DYNA PROP> 21.15909 -3742.14471 2112.86994 19.86532 2838.76690 DYNA INTERN> 659.32358 923.86466 0.00000 394.33782 290.76253 DYNA EXTERN> -1811.37284 -3707.95476 0.00000 -2566.09111 0.00000 DYNA PRESS> 0.00000 -1892.51127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 118600 237.20000 -3762.01003 2055.12010 -5817.13012 301.20387 DYNA PROP> 21.15909 -3737.82250 2112.86994 24.18753 2838.76690 DYNA INTERN> 659.32358 923.86466 0.00000 394.33782 290.76253 DYNA EXTERN> -1811.37284 -3707.95476 0.00000 -2566.09111 0.00000 DYNA PRESS> 0.00000 -1892.51127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118600 UPDECI: Nonbond update at step 118620 UPDECI: Nonbond update at step 118640 UPDECI: Nonbond update at step 118660 UPDECI: Nonbond update at step 118680 DYNA> 118700 237.40000 -3760.45497 2044.06593 -5804.52090 299.58374 DYNA PROP> 21.03073 -3740.65845 2101.69543 19.79652 1665.07587 DYNA INTERN> 664.26575 974.47215 0.00000 374.41627 290.83780 DYNA EXTERN> -1868.34589 -3690.25576 0.00000 -2549.91122 0.00000 DYNA PRESS> 0.00000 -1110.05058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118700 UPDECI: Nonbond update at step 118720 UPDECI: Nonbond update at step 118740 UPDECI: Nonbond update at step 118760 UPDECI: Nonbond update at step 118780 DYNA> 118800 237.60000 -3758.04194 2021.01725 -5779.05919 296.20566 DYNA PROP> 21.39763 -3740.28988 2080.69780 17.75205 2260.45034 DYNA INTERN> 688.00679 952.63977 0.00000 389.75369 292.12758 DYNA EXTERN> -1871.94897 -3695.25428 0.00000 -2534.38376 0.00000 DYNA PRESS> 0.00000 -1506.96690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 118800 237.60000 -3758.04194 2021.01725 -5779.05919 296.20566 DYNA PROP> 21.39763 -3740.49850 2080.69780 17.54344 2260.45034 DYNA INTERN> 688.00679 952.63977 0.00000 389.75369 292.12758 DYNA EXTERN> -1871.94897 -3695.25428 0.00000 -2534.38376 0.00000 DYNA PRESS> 0.00000 -1506.96690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118800 UPDECI: Nonbond update at step 118820 UPDECI: Nonbond update at step 118840 UPDECI: Nonbond update at step 118860 UPDECI: Nonbond update at step 118880 DYNA> 118900 237.80000 -3759.25766 2048.76612 -5808.02378 300.27261 DYNA PROP> 20.90698 -3739.08824 2105.86617 20.16942 2104.48469 DYNA INTERN> 668.92248 969.96133 0.00000 380.16899 302.20911 DYNA EXTERN> -1863.45897 -3744.80740 0.00000 -2521.01931 0.00000 DYNA PRESS> 0.00000 -1402.98979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 118900 UPDECI: Nonbond update at step 118920 UPDECI: Nonbond update at step 118940 UPDECI: Nonbond update at step 118960 UPDECI: Nonbond update at step 118980 DYNA> 119000 238.00000 -3758.38569 2012.59770 -5770.98339 294.97167 DYNA PROP> 21.00802 -3738.69015 2070.85719 19.69554 2821.35261 DYNA INTERN> 678.45767 986.90290 0.00000 381.51196 304.95055 DYNA EXTERN> -1876.40700 -3735.65143 0.00000 -2510.74804 0.00000 DYNA PRESS> 0.00000 -1880.90174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 238.00000 -3760.07121 2037.31533 -5797.38653 298.59435 AVER PROP> 21.17224 -3740.70249 2095.42052 19.36872 2122.63853 AVER INTERN> 671.36233 943.12679 0.00000 380.60643 304.34146 AVER EXTERN> -1844.46011 -3717.29459 0.00000 -2535.06885 0.00000 AVER PRESS> 0.00000 -1415.09235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 238.00000 1.45114 24.77790 25.33156 3.63151 FLUC PROP> 0.22175 0.99686 24.09183 1.14872 780.56713 FLUC INTERN> 18.96511 21.18394 0.00000 15.46260 11.84675 FLUC EXTERN> 20.51803 19.03372 0.00000 18.08161 0.00000 FLUC PRESS> 0.00000 520.37809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.43097845E-03 1.43097845E-03 E AT STEP 0 : -3741.4187 -3741.4187 CORR. COEFFICIENT : 0.41438760 0.41438760 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 119000 238.00000 -3758.38569 2012.59770 -5770.98339 294.97167 DYNA PROP> 21.00802 -3739.83408 2070.85719 18.55162 2821.35261 DYNA INTERN> 678.45767 986.90290 0.00000 381.51196 304.95055 DYNA EXTERN> -1876.40700 -3735.65143 0.00000 -2510.74804 0.00000 DYNA PRESS> 0.00000 -1880.90174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119000 UPDECI: Nonbond update at step 119020 UPDECI: Nonbond update at step 119040 UPDECI: Nonbond update at step 119060 UPDECI: Nonbond update at step 119080 DYNA> 119100 238.20000 -3757.59659 2024.66324 -5782.25983 296.74003 DYNA PROP> 21.23575 -3738.38032 2083.65305 19.21627 1968.55361 DYNA INTERN> 657.47771 980.15003 0.00000 387.43645 291.55225 DYNA EXTERN> -1871.26729 -3715.54376 0.00000 -2512.06521 0.00000 DYNA PRESS> 0.00000 -1312.36907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119100 UPDECI: Nonbond update at step 119120 UPDECI: Nonbond update at step 119140 UPDECI: Nonbond update at step 119160 UPDECI: Nonbond update at step 119180 DYNA> 119200 238.40000 -3757.37085 2058.52151 -5815.89237 301.70239 DYNA PROP> 21.23187 -3737.41218 2117.44646 19.95867 1423.31010 DYNA INTERN> 663.09312 962.77419 0.00000 368.01597 308.34539 DYNA EXTERN> -1871.55559 -3752.02867 0.00000 -2494.53678 0.00000 DYNA PRESS> 0.00000 -948.87340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 119200 238.40000 -3757.37085 2058.52151 -5815.89237 301.70239 DYNA PROP> 21.23187 -3736.16160 2117.44646 21.20925 1423.31010 DYNA INTERN> 663.09312 962.77419 0.00000 368.01597 308.34539 DYNA EXTERN> -1871.55559 -3752.02867 0.00000 -2494.53678 0.00000 DYNA PRESS> 0.00000 -948.87340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119200 UPDECI: Nonbond update at step 119220 UPDECI: Nonbond update at step 119240 UPDECI: Nonbond update at step 119260 UPDECI: Nonbond update at step 119280 DYNA> 119300 238.60000 -3757.40249 2009.71597 -5767.11846 294.54932 DYNA PROP> 21.59940 -3737.77754 2069.45099 19.62495 2268.17716 DYNA INTERN> 680.50275 946.61114 0.00000 393.59841 300.70753 DYNA EXTERN> -1858.81470 -3719.85569 0.00000 -2509.86791 0.00000 DYNA PRESS> 0.00000 -1512.11811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119300 UPDECI: Nonbond update at step 119320 UPDECI: Nonbond update at step 119340 UPDECI: Nonbond update at step 119360 UPDECI: Nonbond update at step 119380 DYNA> 119400 238.80000 -3758.48073 1992.82836 -5751.30909 292.07422 DYNA PROP> 21.68122 -3739.03796 2053.20025 19.44277 2174.51161 DYNA INTERN> 699.00859 947.48459 0.00000 391.52634 325.51826 DYNA EXTERN> -1851.11791 -3737.88637 0.00000 -2525.84259 0.00000 DYNA PRESS> 0.00000 -1449.67441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 119400 238.80000 -3758.48073 1992.82836 -5751.30909 292.07422 DYNA PROP> 21.68122 -3736.66219 2053.20025 21.81854 2174.51161 DYNA INTERN> 699.00859 947.48459 0.00000 391.52634 325.51826 DYNA EXTERN> -1851.11791 -3737.88637 0.00000 -2525.84259 0.00000 DYNA PRESS> 0.00000 -1449.67441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119400 UPDECI: Nonbond update at step 119420 UPDECI: Nonbond update at step 119440 UPDECI: Nonbond update at step 119460 UPDECI: Nonbond update at step 119480 DYNA> 119500 239.00000 -3757.82989 2000.03975 -5757.86965 293.13115 DYNA PROP> 21.43076 -3738.66750 2060.37015 19.16240 839.21329 DYNA INTERN> 658.98709 971.78601 0.00000 403.51501 321.80425 DYNA EXTERN> -1864.02852 -3722.15583 0.00000 -2527.77766 0.00000 DYNA PRESS> 0.00000 -559.47552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119500 UPDECI: Nonbond update at step 119520 UPDECI: Nonbond update at step 119540 UPDECI: Nonbond update at step 119560 UPDECI: Nonbond update at step 119580 DYNA> 119600 239.20000 -3758.98934 2038.81809 -5797.80743 298.81460 DYNA PROP> 21.39713 -3738.57643 2097.86000 20.41291 1818.44491 DYNA INTERN> 637.69738 975.00676 0.00000 386.94670 311.80848 DYNA EXTERN> -1874.66807 -3714.46269 0.00000 -2520.13600 0.00000 DYNA PRESS> 0.00000 -1212.29660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 119600 239.20000 -3758.98934 2038.81809 -5797.80743 298.81460 DYNA PROP> 21.39713 -3736.60443 2097.86000 22.38492 1818.44491 DYNA INTERN> 637.69738 975.00676 0.00000 386.94670 311.80848 DYNA EXTERN> -1874.66807 -3714.46269 0.00000 -2520.13600 0.00000 DYNA PRESS> 0.00000 -1212.29660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119600 UPDECI: Nonbond update at step 119620 UPDECI: Nonbond update at step 119640 UPDECI: Nonbond update at step 119660 UPDECI: Nonbond update at step 119680 DYNA> 119700 239.40000 -3760.28392 2046.96255 -5807.24647 300.00827 DYNA PROP> 21.04563 -3739.09928 2104.95606 21.18464 1174.96456 DYNA INTERN> 649.06837 974.24551 0.00000 379.36789 299.45118 DYNA EXTERN> -1885.40393 -3690.73541 0.00000 -2533.24007 0.00000 DYNA PRESS> 0.00000 -783.30971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119700 UPDECI: Nonbond update at step 119720 UPDECI: Nonbond update at step 119740 UPDECI: Nonbond update at step 119760 UPDECI: Nonbond update at step 119780 DYNA> 119800 239.60000 -3757.42340 2041.20007 -5798.62347 299.16371 DYNA PROP> 21.86339 -3739.34992 2102.96368 18.07349 2256.32169 DYNA INTERN> 686.71451 955.59750 0.00000 381.07400 295.95561 DYNA EXTERN> -1907.15330 -3657.16886 0.00000 -2553.64293 0.00000 DYNA PRESS> 0.00000 -1504.21446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 119800 239.60000 -3757.42340 2041.20007 -5798.62347 299.16371 DYNA PROP> 21.86339 -3742.12405 2102.96368 15.29935 2256.32169 DYNA INTERN> 686.71451 955.59750 0.00000 381.07400 295.95561 DYNA EXTERN> -1907.15330 -3657.16886 0.00000 -2553.64293 0.00000 DYNA PRESS> 0.00000 -1504.21446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119800 UPDECI: Nonbond update at step 119820 UPDECI: Nonbond update at step 119840 UPDECI: Nonbond update at step 119860 UPDECI: Nonbond update at step 119880 DYNA> 119900 239.80000 -3759.76717 2022.62120 -5782.38837 296.44074 DYNA PROP> 21.47128 -3739.76106 2082.65609 20.00611 2053.00010 DYNA INTERN> 685.32180 932.24077 0.00000 391.70950 291.51303 DYNA EXTERN> -1837.70607 -3695.69601 0.00000 -2549.77139 0.00000 DYNA PRESS> 0.00000 -1368.66673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 119900 UPDECI: Nonbond update at step 119920 UPDECI: Nonbond update at step 119940 UPDECI: Nonbond update at step 119960 UPDECI: Nonbond update at step 119980 DYNA> 120000 240.00000 -3758.87826 2028.96570 -5787.84395 297.37061 DYNA PROP> 21.59311 -3738.95565 2088.85225 19.92260 2232.39063 DYNA INTERN> 685.16374 954.38167 0.00000 386.71755 306.80714 DYNA EXTERN> -1870.60619 -3688.48683 0.00000 -2561.82103 0.00000 DYNA PRESS> 0.00000 -1488.26042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 240.00000 -3758.45307 2038.97228 -5797.42536 298.83720 AVER PROP> 21.39009 -3738.61353 2098.48653 19.83954 2065.07085 AVER INTERN> 671.66812 948.79327 0.00000 386.30708 306.04159 AVER EXTERN> -1870.21733 -3713.93611 0.00000 -2526.08198 0.00000 AVER PRESS> 0.00000 -1376.71390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 240.00000 1.28935 25.22288 25.68041 3.69673 FLUC PROP> 0.23038 0.69147 24.58184 1.12280 725.18922 FLUC INTERN> 17.58616 22.10919 0.00000 10.94756 12.31005 FLUC EXTERN> 22.15496 22.31337 0.00000 17.64756 0.00000 FLUC PRESS> 0.00000 483.45948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.88238649E-03 -1.88238649E-03 E AT STEP 0 : -3737.6714 -3737.6714 CORR. COEFFICIENT : -0.78585887 -0.78585887 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 120000 240.00000 -3758.87826 2028.96570 -5787.84395 297.37061 DYNA PROP> 21.59311 -3734.27108 2088.85225 24.60718 2232.39063 DYNA INTERN> 685.16374 954.38167 0.00000 386.71755 306.80714 DYNA EXTERN> -1870.60619 -3688.48683 0.00000 -2561.82103 0.00000 DYNA PRESS> 0.00000 -1488.26042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120000 UPDECI: Nonbond update at step 120020 UPDECI: Nonbond update at step 120040 UPDECI: Nonbond update at step 120060 UPDECI: Nonbond update at step 120080 DYNA> 120100 240.20000 -3760.12836 2084.13852 -5844.26688 305.45688 DYNA PROP> 21.02600 -3738.30685 2141.79055 21.82151 1152.38662 DYNA INTERN> 661.88188 926.10884 0.00000 355.92998 303.78033 DYNA EXTERN> -1850.35070 -3688.83522 0.00000 -2552.78199 0.00000 DYNA PRESS> 0.00000 -768.25775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120100 UPDECI: Nonbond update at step 120120 UPDECI: Nonbond update at step 120140 UPDECI: Nonbond update at step 120160 UPDECI: Nonbond update at step 120180 DYNA> 120200 240.40000 -3756.99940 2027.08059 -5784.07999 297.09432 DYNA PROP> 21.54582 -3738.28709 2087.99052 18.71231 1352.06151 DYNA INTERN> 653.51942 980.42195 0.00000 386.55137 307.48899 DYNA EXTERN> -1867.80542 -3700.53663 0.00000 -2543.71966 0.00000 DYNA PRESS> 0.00000 -901.37434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 120200 240.40000 -3756.99940 2027.08059 -5784.07999 297.09432 DYNA PROP> 21.54582 -3740.25413 2087.99052 16.74526 1352.06151 DYNA INTERN> 653.51942 980.42195 0.00000 386.55137 307.48899 DYNA EXTERN> -1867.80542 -3700.53663 0.00000 -2543.71966 0.00000 DYNA PRESS> 0.00000 -901.37434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120200 UPDECI: Nonbond update at step 120220 UPDECI: Nonbond update at step 120240 UPDECI: Nonbond update at step 120260 UPDECI: Nonbond update at step 120280 DYNA> 120300 240.60000 -3758.39106 2083.69389 -5842.08495 305.39172 DYNA PROP> 21.23796 -3737.83885 2142.47376 20.55221 2033.39228 DYNA INTERN> 653.44652 952.12810 0.00000 385.99432 290.21219 DYNA EXTERN> -1869.37620 -3730.79312 0.00000 -2523.69675 0.00000 DYNA PRESS> 0.00000 -1355.59485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120300 UPDECI: Nonbond update at step 120320 UPDECI: Nonbond update at step 120340 UPDECI: Nonbond update at step 120360 UPDECI: Nonbond update at step 120380 DYNA> 120400 240.80000 -3755.87591 2009.34804 -5765.22395 294.49539 DYNA PROP> 21.56791 -3737.78084 2070.06973 18.09507 1077.73390 DYNA INTERN> 661.65519 968.15307 0.00000 406.07149 312.35415 DYNA EXTERN> -1887.10377 -3701.70870 0.00000 -2524.64538 0.00000 DYNA PRESS> 0.00000 -718.48927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 120400 240.80000 -3755.87591 2009.34804 -5765.22395 294.49539 DYNA PROP> 21.56791 -3741.84813 2070.06973 14.02778 1077.73390 DYNA INTERN> 661.65519 968.15307 0.00000 406.07149 312.35415 DYNA EXTERN> -1887.10377 -3701.70870 0.00000 -2524.64538 0.00000 DYNA PRESS> 0.00000 -718.48927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120400 UPDECI: Nonbond update at step 120420 UPDECI: Nonbond update at step 120440 UPDECI: Nonbond update at step 120460 UPDECI: Nonbond update at step 120480 DYNA> 120500 241.00000 -3758.04042 2065.01089 -5823.05131 302.65349 DYNA PROP> 21.11081 -3737.27809 2122.76946 20.76233 1136.88887 DYNA INTERN> 654.82305 927.80605 0.00000 373.19316 305.23488 DYNA EXTERN> -1850.74643 -3719.24252 0.00000 -2514.11950 0.00000 DYNA PRESS> 0.00000 -757.92591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120500 UPDECI: Nonbond update at step 120520 UPDECI: Nonbond update at step 120540 UPDECI: Nonbond update at step 120560 UPDECI: Nonbond update at step 120580 DYNA> 120600 241.20000 -3756.66281 2053.75919 -5810.42200 301.00441 DYNA PROP> 21.46440 -3737.33516 2112.71802 19.32765 1179.46016 DYNA INTERN> 652.38776 946.80061 0.00000 373.19040 307.07045 DYNA EXTERN> -1864.60564 -3705.32821 0.00000 -2519.93737 0.00000 DYNA PRESS> 0.00000 -786.30677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 120600 241.20000 -3756.66281 2053.75919 -5810.42200 301.00441 DYNA PROP> 21.46440 -3733.30242 2112.71802 23.36039 1179.46016 DYNA INTERN> 652.38776 946.80061 0.00000 373.19040 307.07045 DYNA EXTERN> -1864.60564 -3705.32821 0.00000 -2519.93737 0.00000 DYNA PRESS> 0.00000 -786.30677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120600 UPDECI: Nonbond update at step 120620 UPDECI: Nonbond update at step 120640 UPDECI: Nonbond update at step 120660 UPDECI: Nonbond update at step 120680 DYNA> 120700 241.40000 -3757.27921 2012.36436 -5769.64357 294.93747 DYNA PROP> 21.03485 -3737.25680 2070.64168 20.02240 2679.91831 DYNA INTERN> 658.39501 972.12008 0.00000 375.32282 315.38212 DYNA EXTERN> -1873.86448 -3687.84580 0.00000 -2529.15331 0.00000 DYNA PRESS> 0.00000 -1786.61221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120700 UPDECI: Nonbond update at step 120720 UPDECI: Nonbond update at step 120740 UPDECI: Nonbond update at step 120760 UPDECI: Nonbond update at step 120780 DYNA> 120800 241.60000 -3756.41778 2036.35717 -5792.77495 298.45392 DYNA PROP> 21.38445 -3737.42396 2095.70584 18.99382 2721.74982 DYNA INTERN> 708.21128 943.34576 0.00000 374.95684 297.26846 DYNA EXTERN> -1891.69737 -3694.46902 0.00000 -2530.39090 0.00000 DYNA PRESS> 0.00000 -1814.49988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 120800 241.60000 -3756.41778 2036.35717 -5792.77495 298.45392 DYNA PROP> 21.38445 -3735.38482 2095.70584 21.03295 2721.74982 DYNA INTERN> 708.21128 943.34576 0.00000 374.95684 297.26846 DYNA EXTERN> -1891.69737 -3694.46902 0.00000 -2530.39090 0.00000 DYNA PRESS> 0.00000 -1814.49988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120800 UPDECI: Nonbond update at step 120820 UPDECI: Nonbond update at step 120840 UPDECI: Nonbond update at step 120860 UPDECI: Nonbond update at step 120880 DYNA> 120900 241.80000 -3756.85328 2071.65234 -5828.50562 303.62688 DYNA PROP> 21.34006 -3737.37627 2130.28626 19.47701 1588.47247 DYNA INTERN> 664.12789 949.69082 0.00000 373.81378 316.51634 DYNA EXTERN> -1873.61033 -3733.26817 0.00000 -2525.77595 0.00000 DYNA PRESS> 0.00000 -1058.98165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120900 UPDECI: Nonbond update at step 120920 UPDECI: Nonbond update at step 120940 UPDECI: Nonbond update at step 120960 UPDECI: Nonbond update at step 120980 DYNA> 121000 242.00000 -3757.13453 2024.53057 -5781.66510 296.72058 DYNA PROP> 21.09132 -3737.81804 2083.14942 19.31649 412.46641 DYNA INTERN> 642.96649 984.08234 0.00000 372.22439 306.85817 DYNA EXTERN> -1879.40721 -3670.44361 0.00000 -2537.94567 0.00000 DYNA PRESS> 0.00000 -274.97761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 242.00000 -3757.42824 2040.75444 -5798.18268 299.09840 AVER PROP> 21.37145 -3737.71471 2099.89821 19.71353 2056.47310 AVER INTERN> 673.43546 948.09912 0.00000 381.01159 303.90650 AVER EXTERN> -1864.74362 -3709.05955 0.00000 -2530.83219 0.00000 AVER PRESS> 0.00000 -1370.98207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 242.00000 1.28497 26.53512 27.09535 3.88906 FLUC PROP> 0.23679 0.54427 25.82534 1.22308 742.05695 FLUC INTERN> 19.06880 19.75560 0.00000 13.74187 11.11065 FLUC EXTERN> 20.48388 22.74340 0.00000 13.47192 0.00000 FLUC PRESS> 0.00000 494.70463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.17660022E-03 1.17660022E-03 E AT STEP 0 : -3738.3036 -3738.3036 CORR. COEFFICIENT : 0.62405967 0.62405967 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 121000 242.00000 -3757.13453 2024.53057 -5781.66510 296.72058 DYNA PROP> 21.09132 -3735.65044 2083.14942 21.48409 412.46641 DYNA INTERN> 642.96649 984.08234 0.00000 372.22439 306.85817 DYNA EXTERN> -1879.40721 -3670.44361 0.00000 -2537.94567 0.00000 DYNA PRESS> 0.00000 -274.97761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121000 UPDECI: Nonbond update at step 121020 UPDECI: Nonbond update at step 121040 UPDECI: Nonbond update at step 121060 UPDECI: Nonbond update at step 121080 DYNA> 121100 242.20000 -3758.61765 2061.53987 -5820.15752 302.14477 DYNA PROP> 21.20157 -3737.83930 2118.77828 20.77835 2701.87693 DYNA INTERN> 688.04524 942.96444 0.00000 378.81896 300.52259 DYNA EXTERN> -1870.67861 -3720.46095 0.00000 -2539.36919 0.00000 DYNA PRESS> 0.00000 -1801.25129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121100 UPDECI: Nonbond update at step 121120 UPDECI: Nonbond update at step 121140 UPDECI: Nonbond update at step 121160 UPDECI: Nonbond update at step 121180 DYNA> 121200 242.40000 -3756.92259 2035.45950 -5792.38208 298.32236 DYNA PROP> 21.37133 -3737.29241 2094.26087 19.63018 998.32110 DYNA INTERN> 669.59149 955.95266 0.00000 370.14382 308.23963 DYNA EXTERN> -1834.78341 -3732.62723 0.00000 -2528.89905 0.00000 DYNA PRESS> 0.00000 -665.54740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 121200 242.40000 -3756.92259 2035.45950 -5792.38208 298.32236 DYNA PROP> 21.37133 -3738.56939 2094.26087 18.35320 998.32110 DYNA INTERN> 669.59149 955.95266 0.00000 370.14382 308.23963 DYNA EXTERN> -1834.78341 -3732.62723 0.00000 -2528.89905 0.00000 DYNA PRESS> 0.00000 -665.54740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121200 UPDECI: Nonbond update at step 121220 UPDECI: Nonbond update at step 121240 UPDECI: Nonbond update at step 121260 UPDECI: Nonbond update at step 121280 DYNA> 121300 242.60000 -3758.44035 2064.55394 -5822.99429 302.58652 DYNA PROP> 21.21108 -3738.17678 2122.36955 20.26356 2661.10874 DYNA INTERN> 678.47356 952.77851 0.00000 362.87604 282.39172 DYNA EXTERN> -1872.01651 -3688.05616 0.00000 -2539.44144 0.00000 DYNA PRESS> 0.00000 -1774.07249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121300 UPDECI: Nonbond update at step 121320 UPDECI: Nonbond update at step 121340 UPDECI: Nonbond update at step 121360 UPDECI: Nonbond update at step 121380 DYNA> 121400 242.80000 -3757.42001 2030.93031 -5788.35032 297.65855 DYNA PROP> 21.28545 -3738.10310 2089.76171 19.31690 1963.16373 DYNA INTERN> 654.91055 951.21206 0.00000 373.52561 303.89032 DYNA EXTERN> -1837.33130 -3680.16174 0.00000 -2554.39580 0.00000 DYNA PRESS> 0.00000 -1308.77582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 121400 242.80000 -3757.42001 2030.93031 -5788.35032 297.65855 DYNA PROP> 21.28545 -3740.88435 2089.76171 16.53566 1963.16373 DYNA INTERN> 654.91055 951.21206 0.00000 373.52561 303.89032 DYNA EXTERN> -1837.33130 -3680.16174 0.00000 -2554.39580 0.00000 DYNA PRESS> 0.00000 -1308.77582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121400 UPDECI: Nonbond update at step 121420 UPDECI: Nonbond update at step 121440 UPDECI: Nonbond update at step 121460 UPDECI: Nonbond update at step 121480 DYNA> 121500 243.00000 -3758.21296 2032.33623 -5790.54918 297.86460 DYNA PROP> 21.18994 -3738.70302 2091.08190 19.50994 1795.02215 DYNA INTERN> 660.17960 954.60354 0.00000 359.02363 306.78828 DYNA EXTERN> -1787.50381 -3720.92570 0.00000 -2562.71472 0.00000 DYNA PRESS> 0.00000 -1196.68144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121500 UPDECI: Nonbond update at step 121520 UPDECI: Nonbond update at step 121540 UPDECI: Nonbond update at step 121560 UPDECI: Nonbond update at step 121580 DYNA> 121600 243.20000 -3758.79048 2060.01932 -5818.80980 301.92191 DYNA PROP> 21.05392 -3739.47299 2118.05764 19.31749 2535.02178 DYNA INTERN> 663.15670 929.25564 0.00000 385.43979 275.70377 DYNA EXTERN> -1824.93119 -3680.01309 0.00000 -2567.42141 0.00000 DYNA PRESS> 0.00000 -1690.01452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 121600 243.20000 -3758.79048 2060.01932 -5818.80980 301.92191 DYNA PROP> 21.05392 -3736.97628 2118.05764 21.81420 2535.02178 DYNA INTERN> 663.15670 929.25564 0.00000 385.43979 275.70377 DYNA EXTERN> -1824.93119 -3680.01309 0.00000 -2567.42141 0.00000 DYNA PRESS> 0.00000 -1690.01452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121600 UPDECI: Nonbond update at step 121620 UPDECI: Nonbond update at step 121640 UPDECI: Nonbond update at step 121660 UPDECI: Nonbond update at step 121680 DYNA> 121700 243.40000 -3758.79103 2030.63106 -5789.42209 297.61469 DYNA PROP> 20.94409 -3738.38461 2088.40397 20.40642 2810.24646 DYNA INTERN> 633.23282 961.91632 0.00000 355.82428 312.42358 DYNA EXTERN> -1798.34760 -3690.52799 0.00000 -2563.94351 0.00000 DYNA PRESS> 0.00000 -1873.49764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121700 UPDECI: Nonbond update at step 121720 UPDECI: Nonbond update at step 121740 UPDECI: Nonbond update at step 121760 UPDECI: Nonbond update at step 121780 DYNA> 121800 243.60000 -3757.99690 2041.18149 -5799.17839 299.16099 DYNA PROP> 21.01564 -3737.81487 2098.69485 20.18203 994.68549 DYNA INTERN> 668.83815 936.20531 0.00000 379.27079 294.37287 DYNA EXTERN> -1768.43115 -3769.96939 0.00000 -2539.46497 0.00000 DYNA PRESS> 0.00000 -663.12366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 121800 243.60000 -3757.99690 2041.18149 -5799.17839 299.16099 DYNA PROP> 21.01564 -3737.52769 2098.69485 20.46921 994.68549 DYNA INTERN> 668.83815 936.20531 0.00000 379.27079 294.37287 DYNA EXTERN> -1768.43115 -3769.96939 0.00000 -2539.46497 0.00000 DYNA PRESS> 0.00000 -663.12366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121800 UPDECI: Nonbond update at step 121820 UPDECI: Nonbond update at step 121840 UPDECI: Nonbond update at step 121860 UPDECI: Nonbond update at step 121880 DYNA> 121900 243.80000 -3755.92763 1971.59283 -5727.52046 288.96189 DYNA PROP> 21.53147 -3738.22562 2031.97217 17.70201 995.54285 DYNA INTERN> 677.63905 969.28434 0.00000 379.39143 307.59981 DYNA EXTERN> -1805.37513 -3712.55475 0.00000 -2543.50521 0.00000 DYNA PRESS> 0.00000 -663.69523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 121900 UPDECI: Nonbond update at step 121920 UPDECI: Nonbond update at step 121940 UPDECI: Nonbond update at step 121960 UPDECI: Nonbond update at step 121980 DYNA> 122000 244.00000 -3757.28815 2029.79608 -5787.08422 297.49231 DYNA PROP> 21.30730 -3737.77298 2088.95973 19.51516 1746.85969 DYNA INTERN> 646.66047 971.09624 0.00000 374.06017 302.90267 DYNA EXTERN> -1825.60725 -3710.30206 0.00000 -2545.89446 0.00000 DYNA PRESS> 0.00000 -1164.57313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 244.00000 -3757.70089 2033.18597 -5790.88686 297.98914 AVER PROP> 21.23685 -3738.19788 2091.69213 19.50302 2172.54718 AVER INTERN> 668.47819 952.48655 0.00000 374.68812 300.50482 AVER EXTERN> -1829.72564 -3706.96458 0.00000 -2550.35432 0.00000 AVER PRESS> 0.00000 -1448.36479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 244.00000 1.09385 23.28159 23.77965 3.41221 FLUC PROP> 0.19735 0.55338 22.71181 1.05838 803.94408 FLUC INTERN> 17.29270 20.12493 0.00000 10.38957 12.12479 FLUC EXTERN> 25.16041 23.07957 0.00000 13.63319 0.00000 FLUC PRESS> 0.00000 535.96272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.07234669E-04 -4.07234669E-04 E AT STEP 0 : -3737.9941 -3737.9941 CORR. COEFFICIENT : -0.21243745 -0.21243745 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 122000 244.00000 -3757.28815 2029.79608 -5787.08422 297.49231 DYNA PROP> 21.30730 -3732.34163 2088.95973 24.94652 1746.85969 DYNA INTERN> 646.66047 971.09624 0.00000 374.06017 302.90267 DYNA EXTERN> -1825.60725 -3710.30206 0.00000 -2545.89446 0.00000 DYNA PRESS> 0.00000 -1164.57313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122000 UPDECI: Nonbond update at step 122020 UPDECI: Nonbond update at step 122040 UPDECI: Nonbond update at step 122060 UPDECI: Nonbond update at step 122080 DYNA> 122100 244.20000 -3755.94694 1978.99771 -5734.94464 290.04717 DYNA PROP> 21.21922 -3736.74557 2037.94777 19.20136 2523.79692 DYNA INTERN> 652.85360 977.60972 0.00000 377.92411 324.91276 DYNA EXTERN> -1825.91885 -3706.53492 0.00000 -2535.79106 0.00000 DYNA PRESS> 0.00000 -1682.53128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122100 UPDECI: Nonbond update at step 122120 UPDECI: Nonbond update at step 122140 UPDECI: Nonbond update at step 122160 UPDECI: Nonbond update at step 122180 DYNA> 122200 244.40000 -3756.98682 2118.83421 -5875.82103 310.54198 DYNA PROP> 21.09527 -3736.66585 2176.92286 20.32097 1241.67493 DYNA INTERN> 642.85829 908.98920 0.00000 390.67093 282.22566 DYNA EXTERN> -1841.15526 -3720.31500 0.00000 -2539.09485 0.00000 DYNA PRESS> 0.00000 -827.78328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 122200 244.40000 -3756.98682 2118.83421 -5875.82103 310.54198 DYNA PROP> 21.09527 -3741.18918 2176.92286 15.79764 1241.67493 DYNA INTERN> 642.85829 908.98920 0.00000 390.67093 282.22566 DYNA EXTERN> -1841.15526 -3720.31500 0.00000 -2539.09485 0.00000 DYNA PRESS> 0.00000 -827.78328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122200 UPDECI: Nonbond update at step 122220 UPDECI: Nonbond update at step 122240 UPDECI: Nonbond update at step 122260 UPDECI: Nonbond update at step 122280 DYNA> 122300 244.60000 -3756.45225 2052.79911 -5809.25136 300.86370 DYNA PROP> 21.34649 -3736.70186 2111.69010 19.75039 2156.53011 DYNA INTERN> 655.92729 951.16776 0.00000 378.61816 295.61397 DYNA EXTERN> -1839.33267 -3713.40319 0.00000 -2537.84268 0.00000 DYNA PRESS> 0.00000 -1437.68674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122300 UPDECI: Nonbond update at step 122320 UPDECI: Nonbond update at step 122340 UPDECI: Nonbond update at step 122360 UPDECI: Nonbond update at step 122380 DYNA> 122400 244.80000 -3757.09734 2033.73210 -5790.82945 298.06919 DYNA PROP> 21.10725 -3736.74830 2091.87706 20.34904 2491.63282 DYNA INTERN> 651.64781 955.44119 0.00000 372.88881 323.27586 DYNA EXTERN> -1842.70820 -3716.77323 0.00000 -2534.60169 0.00000 DYNA PRESS> 0.00000 -1661.08855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 122400 244.80000 -3757.09734 2033.73210 -5790.82945 298.06919 DYNA PROP> 21.10725 -3736.67342 2091.87706 20.42393 2491.63282 DYNA INTERN> 651.64781 955.44119 0.00000 372.88881 323.27586 DYNA EXTERN> -1842.70820 -3716.77323 0.00000 -2534.60169 0.00000 DYNA PRESS> 0.00000 -1661.08855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122400 UPDECI: Nonbond update at step 122420 UPDECI: Nonbond update at step 122440 UPDECI: Nonbond update at step 122460 UPDECI: Nonbond update at step 122480 DYNA> 122500 245.00000 -3752.99417 2020.76983 -5773.76400 296.16940 DYNA PROP> 21.55866 -3735.85097 2081.61849 17.14320 2578.60882 DYNA INTERN> 689.97107 996.16109 0.00000 378.88454 302.02489 DYNA EXTERN> -1877.12002 -3732.89242 0.00000 -2530.79316 0.00000 DYNA PRESS> 0.00000 -1719.07255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122500 UPDECI: Nonbond update at step 122520 UPDECI: Nonbond update at step 122540 UPDECI: Nonbond update at step 122560 UPDECI: Nonbond update at step 122580 DYNA> 122600 245.20000 -3755.03922 1979.15284 -5734.19206 290.06990 DYNA PROP> 21.38421 -3735.53693 2038.48649 19.50229 2884.63396 DYNA INTERN> 681.24289 975.10122 0.00000 380.50213 331.08518 DYNA EXTERN> -1841.64475 -3730.52852 0.00000 -2529.95023 0.00000 DYNA PRESS> 0.00000 -1923.08930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 122600 245.20000 -3755.03922 1979.15284 -5734.19206 290.06990 DYNA PROP> 21.38421 -3728.88288 2038.48649 26.15633 2884.63396 DYNA INTERN> 681.24289 975.10122 0.00000 380.50213 331.08518 DYNA EXTERN> -1841.64475 -3730.52852 0.00000 -2529.95023 0.00000 DYNA PRESS> 0.00000 -1923.08930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122600 UPDECI: Nonbond update at step 122620 UPDECI: Nonbond update at step 122640 UPDECI: Nonbond update at step 122660 UPDECI: Nonbond update at step 122680 DYNA> 122700 245.40000 -3757.59394 2039.78805 -5797.38199 298.95676 DYNA PROP> 20.98740 -3736.31737 2097.19633 21.27657 1696.48818 DYNA INTERN> 649.87687 968.55727 0.00000 370.35871 306.34261 DYNA EXTERN> -1840.35372 -3728.28307 0.00000 -2523.88065 0.00000 DYNA PRESS> 0.00000 -1130.99212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122700 UPDECI: Nonbond update at step 122720 UPDECI: Nonbond update at step 122740 UPDECI: Nonbond update at step 122760 UPDECI: Nonbond update at step 122780 DYNA> 122800 245.60000 -3757.52337 2070.48680 -5828.01017 303.45605 DYNA PROP> 20.99664 -3736.91825 2127.95842 20.60512 2603.74777 DYNA INTERN> 648.95007 939.93038 0.00000 378.94473 303.15731 DYNA EXTERN> -1895.79529 -3669.18917 0.00000 -2534.00821 0.00000 DYNA PRESS> 0.00000 -1735.83185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 122800 245.60000 -3757.52337 2070.48680 -5828.01017 303.45605 DYNA PROP> 20.99664 -3739.61167 2127.95842 17.91170 2603.74777 DYNA INTERN> 648.95007 939.93038 0.00000 378.94473 303.15731 DYNA EXTERN> -1895.79529 -3669.18917 0.00000 -2534.00821 0.00000 DYNA PRESS> 0.00000 -1735.83185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122800 UPDECI: Nonbond update at step 122820 UPDECI: Nonbond update at step 122840 UPDECI: Nonbond update at step 122860 UPDECI: Nonbond update at step 122880 DYNA> 122900 245.80000 -3754.85488 2017.34811 -5772.20299 295.66790 DYNA PROP> 21.20255 -3735.95472 2075.80630 18.90016 1685.29550 DYNA INTERN> 679.63863 957.28002 0.00000 361.29388 328.50598 DYNA EXTERN> -1848.10742 -3743.90273 0.00000 -2506.91135 0.00000 DYNA PRESS> 0.00000 -1123.53033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 122900 UPDECI: Nonbond update at step 122920 UPDECI: Nonbond update at step 122940 UPDECI: Nonbond update at step 122960 UPDECI: Nonbond update at step 122980 DYNA> 123000 246.00000 -3754.03413 2010.77714 -5764.81127 294.70484 DYNA PROP> 21.41888 -3735.15147 2069.49181 18.88266 1684.43287 DYNA INTERN> 673.56037 928.99620 0.00000 378.59321 331.44508 DYNA EXTERN> -1845.37713 -3720.05158 0.00000 -2511.97743 0.00000 DYNA PRESS> 0.00000 -1122.95525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 246.00000 -3755.94168 2035.63887 -5791.58055 298.34865 AVER PROP> 21.28385 -3736.39163 2094.28492 19.55005 2059.73308 AVER INTERN> 665.93173 952.12731 0.00000 380.13400 305.31035 AVER EXTERN> -1848.39184 -3717.64330 0.00000 -2529.04880 0.00000 AVER PRESS> 0.00000 -1373.15539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 246.00000 1.32786 25.16347 25.91785 3.68803 FLUC PROP> 0.24331 0.58928 24.43690 1.29118 700.44412 FLUC INTERN> 17.69066 21.47140 0.00000 16.58560 13.94821 FLUC EXTERN> 16.95441 16.85133 0.00000 11.12901 0.00000 FLUC PRESS> 0.00000 466.96275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.14760484E-03 1.14760484E-03 E AT STEP 0 : -3736.9660 -3736.9660 CORR. COEFFICIENT : 0.56218582 0.56218582 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 123000 246.00000 -3754.03413 2010.77714 -5764.81127 294.70484 DYNA PROP> 21.41888 -3722.33003 2069.49181 31.70411 1684.43287 DYNA INTERN> 673.56037 928.99620 0.00000 378.59321 331.44508 DYNA EXTERN> -1845.37713 -3720.05158 0.00000 -2511.97743 0.00000 DYNA PRESS> 0.00000 -1122.95525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123000 UPDECI: Nonbond update at step 123020 UPDECI: Nonbond update at step 123040 UPDECI: Nonbond update at step 123060 UPDECI: Nonbond update at step 123080 DYNA> 123100 246.20000 -3755.00083 2036.92896 -5791.92979 298.53773 DYNA PROP> 21.17928 -3735.53351 2095.20454 19.46732 2751.49506 DYNA INTERN> 669.37416 965.99703 0.00000 384.12073 289.22517 DYNA EXTERN> -1863.16614 -3729.36859 0.00000 -2508.11216 0.00000 DYNA PRESS> 0.00000 -1834.33004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123100 UPDECI: Nonbond update at step 123120 UPDECI: Nonbond update at step 123140 UPDECI: Nonbond update at step 123160 UPDECI: Nonbond update at step 123180 DYNA> 123200 246.40000 -3756.00724 2024.32634 -5780.33358 296.69065 DYNA PROP> 21.18301 -3736.16748 2082.18161 19.83976 1660.60088 DYNA INTERN> 656.18825 960.17577 0.00000 382.54825 291.04765 DYNA EXTERN> -1861.24414 -3686.68522 0.00000 -2522.36413 0.00000 DYNA PRESS> 0.00000 -1107.06725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 123200 246.40000 -3756.00724 2024.32634 -5780.33358 296.69065 DYNA PROP> 21.18301 -3732.13493 2082.18161 23.87231 1660.60088 DYNA INTERN> 656.18825 960.17577 0.00000 382.54825 291.04765 DYNA EXTERN> -1861.24414 -3686.68522 0.00000 -2522.36413 0.00000 DYNA PRESS> 0.00000 -1107.06725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123200 UPDECI: Nonbond update at step 123220 UPDECI: Nonbond update at step 123240 UPDECI: Nonbond update at step 123260 UPDECI: Nonbond update at step 123280 DYNA> 123300 246.60000 -3756.40478 2047.30306 -5803.70784 300.05818 DYNA PROP> 21.16961 -3736.56655 2105.47263 19.83823 1076.84733 DYNA INTERN> 663.11609 940.09489 0.00000 392.18047 307.19073 DYNA EXTERN> -1846.93924 -3718.52822 0.00000 -2540.82255 0.00000 DYNA PRESS> 0.00000 -717.89822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123300 UPDECI: Nonbond update at step 123320 UPDECI: Nonbond update at step 123340 UPDECI: Nonbond update at step 123360 UPDECI: Nonbond update at step 123380 DYNA> 123400 246.80000 -3757.26809 2024.71154 -5781.97963 296.74711 DYNA PROP> 21.05560 -3736.66428 2082.15417 20.60381 1606.59369 DYNA INTERN> 661.77854 950.49205 0.00000 405.47045 297.26084 DYNA EXTERN> -1849.57715 -3694.46113 0.00000 -2552.94323 0.00000 DYNA PRESS> 0.00000 -1071.06246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 123400 246.80000 -3757.26809 2024.71154 -5781.97963 296.74711 DYNA PROP> 21.05560 -3733.49458 2082.15417 23.77351 1606.59369 DYNA INTERN> 661.77854 950.49205 0.00000 405.47045 297.26084 DYNA EXTERN> -1849.57715 -3694.46113 0.00000 -2552.94323 0.00000 DYNA PRESS> 0.00000 -1071.06246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123400 UPDECI: Nonbond update at step 123420 UPDECI: Nonbond update at step 123440 UPDECI: Nonbond update at step 123460 UPDECI: Nonbond update at step 123480 DYNA> 123500 247.00000 -3755.63810 2029.93966 -5785.57776 297.51336 DYNA PROP> 21.13411 -3736.45972 2088.71465 19.17838 2825.66381 DYNA INTERN> 669.22904 971.49512 0.00000 373.14208 307.44358 DYNA EXTERN> -1832.32346 -3726.19494 0.00000 -2548.36917 0.00000 DYNA PRESS> 0.00000 -1883.77587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123500 UPDECI: Nonbond update at step 123520 UPDECI: Nonbond update at step 123540 UPDECI: Nonbond update at step 123560 UPDECI: Nonbond update at step 123580 DYNA> 123600 247.20000 -3753.78920 2007.40192 -5761.19112 294.21016 DYNA PROP> 21.58350 -3736.35886 2067.31170 17.43034 2220.47213 DYNA INTERN> 665.13785 972.63262 0.00000 391.94390 301.45133 DYNA EXTERN> -1837.88089 -3717.41005 0.00000 -2537.06588 0.00000 DYNA PRESS> 0.00000 -1480.31475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 123600 247.20000 -3753.78920 2007.40192 -5761.19112 294.21016 DYNA PROP> 21.58350 -3737.73345 2067.31170 16.05575 2220.47213 DYNA INTERN> 665.13785 972.63262 0.00000 391.94390 301.45133 DYNA EXTERN> -1837.88089 -3717.41005 0.00000 -2537.06588 0.00000 DYNA PRESS> 0.00000 -1480.31475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123600 UPDECI: Nonbond update at step 123620 UPDECI: Nonbond update at step 123640 UPDECI: Nonbond update at step 123660 UPDECI: Nonbond update at step 123680 DYNA> 123700 247.40000 -3755.41243 2034.75268 -5790.16511 298.21876 DYNA PROP> 21.38193 -3736.59019 2093.24394 18.82224 2097.21900 DYNA INTERN> 699.65068 930.48092 0.00000 372.63665 303.88521 DYNA EXTERN> -1840.41337 -3710.74524 0.00000 -2545.65997 0.00000 DYNA PRESS> 0.00000 -1398.14600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123700 UPDECI: Nonbond update at step 123720 UPDECI: Nonbond update at step 123740 UPDECI: Nonbond update at step 123760 UPDECI: Nonbond update at step 123780 DYNA> 123800 247.60000 -3755.52509 1986.76213 -5742.28722 291.18514 DYNA PROP> 21.29022 -3737.29042 2045.71017 18.23467 2491.71775 DYNA INTERN> 673.75177 986.67823 0.00000 375.29627 288.87248 DYNA EXTERN> -1842.72861 -3670.47426 0.00000 -2553.68311 0.00000 DYNA PRESS> 0.00000 -1661.14517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 123800 247.60000 -3755.52509 1986.76213 -5742.28722 291.18514 DYNA PROP> 21.29022 -3731.76209 2045.71017 23.76300 2491.71775 DYNA INTERN> 673.75177 986.67823 0.00000 375.29627 288.87248 DYNA EXTERN> -1842.72861 -3670.47426 0.00000 -2553.68311 0.00000 DYNA PRESS> 0.00000 -1661.14517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123800 UPDECI: Nonbond update at step 123820 UPDECI: Nonbond update at step 123840 UPDECI: Nonbond update at step 123860 UPDECI: Nonbond update at step 123880 DYNA> 123900 247.80000 -3757.49518 2039.88473 -5797.37992 298.97093 DYNA PROP> 21.01965 -3737.19137 2097.74677 20.30382 2015.13800 DYNA INTERN> 660.66774 929.90812 0.00000 374.46743 312.72725 DYNA EXTERN> -1839.13259 -3692.29673 0.00000 -2543.72114 0.00000 DYNA PRESS> 0.00000 -1343.42533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 123900 UPDECI: Nonbond update at step 123920 UPDECI: Nonbond update at step 123940 UPDECI: Nonbond update at step 123960 UPDECI: Nonbond update at step 123980 DYNA> 124000 248.00000 -3755.44780 2029.87730 -5785.32509 297.50421 DYNA PROP> 21.36308 -3737.19099 2089.47342 18.25680 1249.61347 DYNA INTERN> 657.14088 936.20726 0.00000 395.43623 311.27829 DYNA EXTERN> -1771.58740 -3767.16178 0.00000 -2546.63858 0.00000 DYNA PRESS> 0.00000 -833.07565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 248.00000 -3755.85890 2029.95676 -5785.81566 297.51586 AVER PROP> 21.20520 -3736.43576 2088.24601 19.42315 2120.87696 AVER INTERN> 669.37527 951.67430 0.00000 381.02259 304.00798 AVER EXTERN> -1841.31027 -3711.28645 0.00000 -2539.29908 0.00000 AVER PRESS> 0.00000 -1413.91797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 248.00000 1.31568 23.23034 23.95607 3.40470 FLUC PROP> 0.23274 0.65919 22.51887 1.24784 755.50907 FLUC INTERN> 18.89267 21.17917 0.00000 14.41547 12.60504 FLUC EXTERN> 21.19634 17.92512 0.00000 14.29309 0.00000 FLUC PRESS> 0.00000 503.67271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.63446015E-03 -1.63446015E-03 E AT STEP 0 : -3735.6177 -3735.6177 CORR. COEFFICIENT : -0.71576468 -0.71576468 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 124000 248.00000 -3755.44780 2029.87730 -5785.32509 297.50421 DYNA PROP> 21.36308 -3743.79364 2089.47342 11.65416 1249.61347 DYNA INTERN> 657.14088 936.20726 0.00000 395.43623 311.27829 DYNA EXTERN> -1771.58740 -3767.16178 0.00000 -2546.63858 0.00000 DYNA PRESS> 0.00000 -833.07565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124000 UPDECI: Nonbond update at step 124020 UPDECI: Nonbond update at step 124040 UPDECI: Nonbond update at step 124060 UPDECI: Nonbond update at step 124080 DYNA> 124100 248.20000 -3756.54696 2049.97659 -5806.52355 300.45002 DYNA PROP> 21.05670 -3736.62607 2108.33972 19.92089 1590.25458 DYNA INTERN> 644.26512 938.64697 0.00000 374.74458 304.41771 DYNA EXTERN> -1807.09303 -3718.57320 0.00000 -2542.93169 0.00000 DYNA PRESS> 0.00000 -1060.16972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124100 UPDECI: Nonbond update at step 124120 UPDECI: Nonbond update at step 124140 UPDECI: Nonbond update at step 124160 UPDECI: Nonbond update at step 124180 DYNA> 124200 248.40000 -3756.76214 2031.94302 -5788.70515 297.80697 DYNA PROP> 21.01846 -3735.90820 2088.95144 20.85393 1795.86117 DYNA INTERN> 673.96396 902.63224 0.00000 390.35299 310.57561 DYNA EXTERN> -1830.79128 -3691.64703 0.00000 -2543.79164 0.00000 DYNA PRESS> 0.00000 -1197.24078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 124200 248.40000 -3756.76214 2031.94302 -5788.70515 297.80697 DYNA PROP> 21.01846 -3745.47965 2088.95144 11.28248 1795.86117 DYNA INTERN> 673.96396 902.63224 0.00000 390.35299 310.57561 DYNA EXTERN> -1830.79128 -3691.64703 0.00000 -2543.79164 0.00000 DYNA PRESS> 0.00000 -1197.24078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124200 UPDECI: Nonbond update at step 124220 UPDECI: Nonbond update at step 124240 UPDECI: Nonbond update at step 124260 UPDECI: Nonbond update at step 124280 DYNA> 124300 248.60000 -3755.83891 2030.67655 -5786.51546 297.62135 DYNA PROP> 21.17082 -3736.41050 2089.17345 19.42842 2133.80798 DYNA INTERN> 661.16358 940.92789 0.00000 385.18033 318.63066 DYNA EXTERN> -1836.22565 -3712.00990 0.00000 -2544.18237 0.00000 DYNA PRESS> 0.00000 -1422.53866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124300 UPDECI: Nonbond update at step 124320 UPDECI: Nonbond update at step 124340 UPDECI: Nonbond update at step 124360 UPDECI: Nonbond update at step 124380 DYNA> 124400 248.80000 -3755.59982 2032.65195 -5788.25177 297.91088 DYNA PROP> 21.38723 -3736.90814 2092.28614 18.69168 1676.07912 DYNA INTERN> 654.70956 911.68605 0.00000 385.34117 331.68584 DYNA EXTERN> -1819.35613 -3691.21427 0.00000 -2561.10398 0.00000 DYNA PRESS> 0.00000 -1117.38608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 124400 248.80000 -3755.59982 2032.65195 -5788.25177 297.91088 DYNA PROP> 21.38723 -3741.37730 2092.28614 14.22251 1676.07912 DYNA INTERN> 654.70956 911.68605 0.00000 385.34117 331.68584 DYNA EXTERN> -1819.35613 -3691.21427 0.00000 -2561.10398 0.00000 DYNA PRESS> 0.00000 -1117.38608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124400 UPDECI: Nonbond update at step 124420 UPDECI: Nonbond update at step 124440 UPDECI: Nonbond update at step 124460 UPDECI: Nonbond update at step 124480 DYNA> 124500 249.00000 -3757.12916 2039.82915 -5796.95831 298.96279 DYNA PROP> 21.19710 -3736.79364 2098.02346 20.33552 3043.81533 DYNA INTERN> 675.41714 944.47002 0.00000 401.34023 293.53025 DYNA EXTERN> -1840.27736 -3716.16884 0.00000 -2555.26974 0.00000 DYNA PRESS> 0.00000 -2029.21022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124500 UPDECI: Nonbond update at step 124520 UPDECI: Nonbond update at step 124540 UPDECI: Nonbond update at step 124560 UPDECI: Nonbond update at step 124580 DYNA> 124600 249.20000 -3753.10836 2020.95749 -5774.06585 296.19690 DYNA PROP> 21.64205 -3736.48271 2082.10970 16.62565 1450.39456 DYNA INTERN> 645.76000 971.30077 0.00000 372.72085 293.02204 DYNA EXTERN> -1836.19516 -3668.16075 0.00000 -2552.51360 0.00000 DYNA PRESS> 0.00000 -966.92971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 124600 249.20000 -3753.10836 2020.95749 -5774.06585 296.19690 DYNA PROP> 21.64205 -3731.08323 2082.10970 22.02513 1450.39456 DYNA INTERN> 645.76000 971.30077 0.00000 372.72085 293.02204 DYNA EXTERN> -1836.19516 -3668.16075 0.00000 -2552.51360 0.00000 DYNA PRESS> 0.00000 -966.92971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124600 UPDECI: Nonbond update at step 124620 UPDECI: Nonbond update at step 124640 UPDECI: Nonbond update at step 124660 UPDECI: Nonbond update at step 124680 DYNA> 124700 249.40000 -3756.58319 2060.30969 -5816.89288 301.96447 DYNA PROP> 21.20807 -3735.96271 2118.28482 20.62048 1879.93161 DYNA INTERN> 675.11628 943.07374 0.00000 367.99787 294.71123 DYNA EXTERN> -1809.67887 -3737.71059 0.00000 -2550.40254 0.00000 DYNA PRESS> 0.00000 -1253.28774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124700 UPDECI: Nonbond update at step 124720 UPDECI: Nonbond update at step 124740 UPDECI: Nonbond update at step 124760 UPDECI: Nonbond update at step 124780 DYNA> 124800 249.60000 -3755.60408 2051.44246 -5807.04654 300.66486 DYNA PROP> 21.16529 -3735.24287 2109.82174 20.36122 1272.98833 DYNA INTERN> 636.12914 958.59730 0.00000 386.27289 304.69631 DYNA EXTERN> -1833.31690 -3707.45126 0.00000 -2551.97403 0.00000 DYNA PRESS> 0.00000 -848.65889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 124800 249.60000 -3755.60408 2051.44246 -5807.04654 300.66486 DYNA PROP> 21.16529 -3737.54919 2109.82174 18.05489 1272.98833 DYNA INTERN> 636.12914 958.59730 0.00000 386.27289 304.69631 DYNA EXTERN> -1833.31690 -3707.45126 0.00000 -2551.97403 0.00000 DYNA PRESS> 0.00000 -848.65889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124800 UPDECI: Nonbond update at step 124820 UPDECI: Nonbond update at step 124840 UPDECI: Nonbond update at step 124860 UPDECI: Nonbond update at step 124880 DYNA> 124900 249.80000 -3754.27432 2049.86094 -5804.13526 300.43307 DYNA PROP> 21.03929 -3734.41980 2108.08243 19.85452 1758.08002 DYNA INTERN> 652.76625 937.55983 0.00000 385.28328 298.97960 DYNA EXTERN> -1848.95572 -3685.13234 0.00000 -2544.63617 0.00000 DYNA PRESS> 0.00000 -1172.05335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 124900 UPDECI: Nonbond update at step 124920 UPDECI: Nonbond update at step 124940 UPDECI: Nonbond update at step 124960 UPDECI: Nonbond update at step 124980 DYNA> 125000 250.00000 -3752.21136 1992.94855 -5745.15991 292.09184 DYNA PROP> 21.68147 -3734.28606 2053.46277 17.92531 1762.01307 DYNA INTERN> 694.93233 960.46517 0.00000 373.19330 311.53155 DYNA EXTERN> -1839.95950 -3707.91585 0.00000 -2537.40690 0.00000 DYNA PRESS> 0.00000 -1174.67538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 250.00000 -3755.53511 2030.81926 -5786.35437 297.64227 AVER PROP> 21.25352 -3735.97061 2089.50531 19.56450 2097.63260 AVER INTERN> 665.82314 946.27885 0.00000 383.40911 306.40401 AVER EXTERN> -1833.04197 -3706.03488 0.00000 -2549.19262 0.00000 AVER PRESS> 0.00000 -1398.42174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 250.00000 1.41249 25.23195 26.00569 3.69806 FLUC PROP> 0.23202 0.78491 24.52585 1.28995 710.56060 FLUC INTERN> 18.03584 18.97409 0.00000 12.33969 11.92253 FLUC EXTERN> 17.27786 17.32401 0.00000 6.26139 0.00000 FLUC PRESS> 0.00000 473.70707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10000671E-03 2.10000671E-03 E AT STEP 0 : -3737.0217 -3737.0217 CORR. COEFFICIENT : 0.77234054 0.77234054 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 125000 250.00000 -3752.21136 1992.94855 -5745.15991 292.09184 DYNA PROP> 21.68147 -3728.66481 2053.46277 23.54655 1762.01307 DYNA INTERN> 694.93233 960.46517 0.00000 373.19330 311.53155 DYNA EXTERN> -1839.95950 -3707.91585 0.00000 -2537.40690 0.00000 DYNA PRESS> 0.00000 -1174.67538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125000 UPDECI: Nonbond update at step 125020 UPDECI: Nonbond update at step 125040 UPDECI: Nonbond update at step 125060 UPDECI: Nonbond update at step 125080 DYNA> 125100 250.20000 -3753.87409 2022.27330 -5776.14739 296.38975 DYNA PROP> 21.30882 -3734.12683 2081.39554 19.74725 2814.81461 DYNA INTERN> 679.80148 941.65597 0.00000 408.39885 304.90522 DYNA EXTERN> -1869.99464 -3694.74012 0.00000 -2546.17415 0.00000 DYNA PRESS> 0.00000 -1876.54308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125100 UPDECI: Nonbond update at step 125120 UPDECI: Nonbond update at step 125140 UPDECI: Nonbond update at step 125160 UPDECI: Nonbond update at step 125180 DYNA> 125200 250.40000 -3752.92622 2025.50231 -5778.42853 296.86301 DYNA PROP> 21.59486 -3733.69988 2085.61809 19.22634 2140.18868 DYNA INTERN> 688.03626 963.67728 0.00000 391.58808 285.72940 DYNA EXTERN> -1905.36672 -3663.29508 0.00000 -2538.79776 0.00000 DYNA PRESS> 0.00000 -1426.79245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 125200 250.40000 -3752.92622 2025.50231 -5778.42853 296.86301 DYNA PROP> 21.59486 -3732.48692 2085.61809 20.43930 2140.18868 DYNA INTERN> 688.03626 963.67728 0.00000 391.58808 285.72940 DYNA EXTERN> -1905.36672 -3663.29508 0.00000 -2538.79776 0.00000 DYNA PRESS> 0.00000 -1426.79245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125200 UPDECI: Nonbond update at step 125220 UPDECI: Nonbond update at step 125240 UPDECI: Nonbond update at step 125260 UPDECI: Nonbond update at step 125280 DYNA> 125300 250.60000 -3751.36911 2026.25714 -5777.62625 296.97364 DYNA PROP> 21.87450 -3733.37717 2087.76445 17.99194 1825.55168 DYNA INTERN> 688.06736 966.03632 0.00000 391.41136 288.12721 DYNA EXTERN> -1890.91287 -3697.78471 0.00000 -2522.57092 0.00000 DYNA PRESS> 0.00000 -1217.03445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125300 UPDECI: Nonbond update at step 125320 UPDECI: Nonbond update at step 125340 UPDECI: Nonbond update at step 125360 UPDECI: Nonbond update at step 125380 DYNA> 125400 250.80000 -3751.92704 2011.64509 -5763.57213 294.83205 DYNA PROP> 21.71073 -3733.56972 2072.10904 18.35731 1845.83075 DYNA INTERN> 703.63893 950.49728 0.00000 387.79637 289.26811 DYNA EXTERN> -1859.79476 -3706.63070 0.00000 -2528.34735 0.00000 DYNA PRESS> 0.00000 -1230.55383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 125400 250.80000 -3751.92704 2011.64509 -5763.57213 294.83205 DYNA PROP> 21.71073 -3726.73906 2072.10904 25.18797 1845.83075 DYNA INTERN> 703.63893 950.49728 0.00000 387.79637 289.26811 DYNA EXTERN> -1859.79476 -3706.63070 0.00000 -2528.34735 0.00000 DYNA PRESS> 0.00000 -1230.55383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125400 UPDECI: Nonbond update at step 125420 UPDECI: Nonbond update at step 125440 UPDECI: Nonbond update at step 125460 UPDECI: Nonbond update at step 125480 DYNA> 125500 251.00000 -3752.33306 2038.54508 -5790.87813 298.77459 DYNA PROP> 21.39346 -3733.36286 2098.28072 18.97020 2470.34573 DYNA INTERN> 667.25137 959.06488 0.00000 379.21699 316.21974 DYNA EXTERN> -1897.10869 -3697.25160 0.00000 -2518.27084 0.00000 DYNA PRESS> 0.00000 -1646.89715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125500 UPDECI: Nonbond update at step 125520 UPDECI: Nonbond update at step 125540 UPDECI: Nonbond update at step 125560 UPDECI: Nonbond update at step 125580 DYNA> 125600 251.20000 -3753.93213 2075.71511 -5829.64723 304.22233 DYNA PROP> 20.93777 -3732.26973 2133.22716 21.66240 1083.62992 DYNA INTERN> 639.65661 992.41316 0.00000 410.80234 292.18994 DYNA EXTERN> -1898.95412 -3756.49737 0.00000 -2509.25780 0.00000 DYNA PRESS> 0.00000 -722.41995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 125600 251.20000 -3753.93213 2075.71511 -5829.64723 304.22233 DYNA PROP> 20.93777 -3728.49194 2133.22716 25.44019 1083.62992 DYNA INTERN> 639.65661 992.41316 0.00000 410.80234 292.18994 DYNA EXTERN> -1898.95412 -3756.49737 0.00000 -2509.25780 0.00000 DYNA PRESS> 0.00000 -722.41995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125600 UPDECI: Nonbond update at step 125620 UPDECI: Nonbond update at step 125640 UPDECI: Nonbond update at step 125660 UPDECI: Nonbond update at step 125680 DYNA> 125700 251.40000 -3751.34532 2036.42593 -5787.77126 298.46400 DYNA PROP> 21.41302 -3732.42637 2096.24639 18.91895 2004.74141 DYNA INTERN> 687.33647 945.04069 0.00000 411.50870 302.47411 DYNA EXTERN> -1880.84544 -3755.15444 0.00000 -2498.13134 0.00000 DYNA PRESS> 0.00000 -1336.49427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125700 UPDECI: Nonbond update at step 125720 UPDECI: Nonbond update at step 125740 UPDECI: Nonbond update at step 125760 UPDECI: Nonbond update at step 125780 DYNA> 125800 251.60000 -3750.88513 2027.56223 -5778.44736 297.16491 DYNA PROP> 21.59642 -3732.27572 2087.73081 18.60941 1071.03433 DYNA INTERN> 678.94502 933.93451 0.00000 402.91049 293.68941 DYNA EXTERN> -1865.75087 -3711.34644 0.00000 -2510.82949 0.00000 DYNA PRESS> 0.00000 -714.02289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 125800 251.60000 -3750.88513 2027.56223 -5778.44736 297.16491 DYNA PROP> 21.59642 -3732.88454 2087.73081 18.00058 1071.03433 DYNA INTERN> 678.94502 933.93451 0.00000 402.91049 293.68941 DYNA EXTERN> -1865.75087 -3711.34644 0.00000 -2510.82949 0.00000 DYNA PRESS> 0.00000 -714.02289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125800 UPDECI: Nonbond update at step 125820 UPDECI: Nonbond update at step 125840 UPDECI: Nonbond update at step 125860 UPDECI: Nonbond update at step 125880 DYNA> 125900 251.80000 -3751.62671 2016.79438 -5768.42109 295.58675 DYNA PROP> 21.49144 -3732.72712 2076.63524 18.89958 2667.16430 DYNA INTERN> 700.45210 963.31801 0.00000 389.47799 295.59884 DYNA EXTERN> -1851.76035 -3740.50745 0.00000 -2525.00022 0.00000 DYNA PRESS> 0.00000 -1778.10954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 125900 UPDECI: Nonbond update at step 125920 UPDECI: Nonbond update at step 125940 UPDECI: Nonbond update at step 125960 UPDECI: Nonbond update at step 125980 DYNA> 126000 252.00000 -3752.75694 2070.10657 -5822.86351 303.40032 DYNA PROP> 21.34043 -3732.85541 2129.20975 19.90153 1804.98124 DYNA INTERN> 677.95001 942.09415 0.00000 373.56711 312.48036 DYNA EXTERN> -1880.49306 -3716.99672 0.00000 -2531.46536 0.00000 DYNA PRESS> 0.00000 -1203.32083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 252.00000 -3752.85984 2043.77992 -5796.63975 299.54182 AVER PROP> 21.37231 -3733.09736 2103.06351 19.76248 2061.17912 AVER INTERN> 673.18040 946.76351 0.00000 388.51821 303.29067 AVER EXTERN> -1870.06439 -3715.54380 0.00000 -2522.78435 0.00000 AVER PRESS> 0.00000 -1374.11941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 252.00000 1.23351 23.73244 24.25234 3.47829 FLUC PROP> 0.20651 0.69484 23.09837 1.10537 689.07517 FLUC INTERN> 17.00749 19.67861 0.00000 14.86362 11.59186 FLUC EXTERN> 19.45794 25.32004 0.00000 13.71602 0.00000 FLUC PRESS> 0.00000 459.38345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.01958597E-03 2.01958597E-03 E AT STEP 0 : -3734.1082 -3734.1082 CORR. COEFFICIENT : 0.83905336 0.83905336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 126000 252.00000 -3752.75694 2070.10657 -5822.86351 303.40032 DYNA PROP> 21.34043 -3727.80289 2129.20975 24.95405 1804.98124 DYNA INTERN> 677.95001 942.09415 0.00000 373.56711 312.48036 DYNA EXTERN> -1880.49306 -3716.99672 0.00000 -2531.46536 0.00000 DYNA PRESS> 0.00000 -1203.32083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126000 UPDECI: Nonbond update at step 126020 UPDECI: Nonbond update at step 126040 UPDECI: Nonbond update at step 126060 UPDECI: Nonbond update at step 126080 DYNA> 126100 252.20000 -3752.56012 2068.67552 -5821.23565 303.19059 DYNA PROP> 21.37889 -3732.06769 2127.45277 20.49244 2298.76308 DYNA INTERN> 665.54840 936.51492 0.00000 398.48576 295.05685 DYNA EXTERN> -1863.73081 -3739.02390 0.00000 -2514.08687 0.00000 DYNA PRESS> 0.00000 -1532.50872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126100 UPDECI: Nonbond update at step 126120 UPDECI: Nonbond update at step 126140 UPDECI: Nonbond update at step 126160 UPDECI: Nonbond update at step 126180 DYNA> 126200 252.40000 -3749.84746 2051.39619 -5801.24365 300.65808 DYNA PROP> 21.69121 -3731.26120 2112.18657 18.58625 808.86267 DYNA INTERN> 677.57242 956.24696 0.00000 370.56537 288.37263 DYNA EXTERN> -1857.85325 -3728.42471 0.00000 -2507.72307 0.00000 DYNA PRESS> 0.00000 -539.24178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 126200 252.40000 -3749.84746 2051.39619 -5801.24365 300.65808 DYNA PROP> 21.69121 -3729.91415 2112.18657 19.93330 808.86267 DYNA INTERN> 677.57242 956.24696 0.00000 370.56537 288.37263 DYNA EXTERN> -1857.85325 -3728.42471 0.00000 -2507.72307 0.00000 DYNA PRESS> 0.00000 -539.24178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126200 UPDECI: Nonbond update at step 126220 UPDECI: Nonbond update at step 126240 UPDECI: Nonbond update at step 126260 UPDECI: Nonbond update at step 126280 DYNA> 126300 252.60000 -3749.75971 2059.22784 -5808.98754 301.80591 DYNA PROP> 21.67744 -3731.29730 2120.21389 18.46240 1826.38830 DYNA INTERN> 706.14400 924.72557 0.00000 384.76411 300.02880 DYNA EXTERN> -1892.44007 -3721.97973 0.00000 -2510.23023 0.00000 DYNA PRESS> 0.00000 -1217.59220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126300 UPDECI: Nonbond update at step 126320 UPDECI: Nonbond update at step 126340 UPDECI: Nonbond update at step 126360 UPDECI: Nonbond update at step 126380 DYNA> 126400 252.80000 -3749.75716 2040.39897 -5790.15613 299.04630 DYNA PROP> 21.58489 -3730.60869 2100.70752 19.14846 1243.27803 DYNA INTERN> 684.29433 942.15707 0.00000 376.21129 326.73669 DYNA EXTERN> -1912.53727 -3699.10484 0.00000 -2507.91340 0.00000 DYNA PRESS> 0.00000 -828.85202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 126400 252.80000 -3749.75716 2040.39897 -5790.15613 299.04630 DYNA PROP> 21.58489 -3725.98838 2100.70752 23.76878 1243.27803 DYNA INTERN> 684.29433 942.15707 0.00000 376.21129 326.73669 DYNA EXTERN> -1912.53727 -3699.10484 0.00000 -2507.91340 0.00000 DYNA PRESS> 0.00000 -828.85202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126400 UPDECI: Nonbond update at step 126420 UPDECI: Nonbond update at step 126440 UPDECI: Nonbond update at step 126460 UPDECI: Nonbond update at step 126480 DYNA> 126500 253.00000 -3751.07637 2059.88547 -5810.96184 301.90229 DYNA PROP> 21.48688 -3730.73008 2119.85168 20.34629 978.28026 DYNA INTERN> 655.23857 962.79438 0.00000 387.13095 302.09844 DYNA EXTERN> -1898.68013 -3714.19990 0.00000 -2505.34415 0.00000 DYNA PRESS> 0.00000 -652.18684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126500 UPDECI: Nonbond update at step 126520 UPDECI: Nonbond update at step 126540 UPDECI: Nonbond update at step 126560 UPDECI: Nonbond update at step 126580 DYNA> 126600 253.20000 -3748.56717 2056.85130 -5805.41847 301.45760 DYNA PROP> 21.93047 -3730.25683 2118.82313 18.31033 2120.03792 DYNA INTERN> 706.69690 932.14924 0.00000 374.67430 306.35851 DYNA EXTERN> -1875.04557 -3755.93375 0.00000 -2494.31809 0.00000 DYNA PRESS> 0.00000 -1413.35861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 126600 253.20000 -3748.56717 2056.85130 -5805.41847 301.45760 DYNA PROP> 21.93047 -3729.27669 2118.82313 19.29048 2120.03792 DYNA INTERN> 706.69690 932.14924 0.00000 374.67430 306.35851 DYNA EXTERN> -1875.04557 -3755.93375 0.00000 -2494.31809 0.00000 DYNA PRESS> 0.00000 -1413.35861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126600 UPDECI: Nonbond update at step 126620 UPDECI: Nonbond update at step 126640 UPDECI: Nonbond update at step 126660 UPDECI: Nonbond update at step 126680 DYNA> 126700 253.40000 -3749.92307 2026.36047 -5776.28354 296.98878 DYNA PROP> 21.70971 -3730.98044 2088.12531 18.94264 2466.15553 DYNA INTERN> 686.75308 975.79330 0.00000 371.60996 316.90477 DYNA EXTERN> -1859.76744 -3767.29899 0.00000 -2500.27820 0.00000 DYNA PRESS> 0.00000 -1644.10368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126700 UPDECI: Nonbond update at step 126720 UPDECI: Nonbond update at step 126740 UPDECI: Nonbond update at step 126760 UPDECI: Nonbond update at step 126780 DYNA> 126800 253.60000 -3750.17355 2045.75191 -5795.92547 299.83084 DYNA PROP> 21.70519 -3731.18131 2107.05910 18.99224 2214.25917 DYNA INTERN> 691.16220 950.47923 0.00000 364.98770 307.09593 DYNA EXTERN> -1869.10595 -3716.11727 0.00000 -2524.42730 0.00000 DYNA PRESS> 0.00000 -1476.17278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99213 OLD TEMPERATURE - 299.8308 NEW TEMPERATURE - 295.1278 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755508E-02 49.387827 VELOCITY : -5.88175280E-14 -1.43266904E-14 9.15593283E-04 ANGULAR MOMENTUM : 31.878248 -102.87951 5.70728522E-09 KINETIC ENERGY : 1.18789824E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 126800 253.60000 -3782.27496 2013.65050 -5795.92547 295.12597 DYNA PROP> 21.70519 -3761.84379 2074.94970 20.43118 2210.49497 DYNA INTERN> 691.16220 950.47923 0.00000 364.98770 307.09593 DYNA EXTERN> -1869.10595 -3716.11727 0.00000 -2524.42730 0.00000 DYNA PRESS> 0.00000 -1473.66331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126800 UPDECI: Nonbond update at step 126820 UPDECI: Nonbond update at step 126840 UPDECI: Nonbond update at step 126860 UPDECI: Nonbond update at step 126880 DYNA> 126900 253.80000 -3786.17205 2063.39387 -5849.56592 302.41649 DYNA PROP> 21.36181 -3764.63431 2122.28004 21.53774 1666.94039 DYNA INTERN> 645.73037 921.49482 0.00000 395.79042 291.15736 DYNA EXTERN> -1852.93033 -3713.41169 0.00000 -2537.39687 0.00000 DYNA PRESS> 0.00000 -1111.29359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 126900 UPDECI: Nonbond update at step 126920 UPDECI: Nonbond update at step 126940 UPDECI: Nonbond update at step 126960 UPDECI: Nonbond update at step 126980 DYNA> 127000 254.00000 -3785.82949 2032.73138 -5818.56086 297.92252 DYNA PROP> 21.42472 -3764.30619 2091.83762 21.52330 2684.39176 DYNA INTERN> 696.05073 936.98939 0.00000 361.97240 301.95901 DYNA EXTERN> -1854.25173 -3715.18958 0.00000 -2546.09107 0.00000 DYNA PRESS> 0.00000 -1789.59451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 254.00000 -3757.68663 2049.09116 -5806.77779 300.32025 AVER PROP> 21.56034 -3737.68526 2109.09769 20.00137 2103.00605 AVER INTERN> 684.78383 945.92678 0.00000 377.74250 301.72904 AVER EXTERN> -1871.98487 -3731.09230 0.00000 -2513.88277 0.00000 AVER PRESS> 0.00000 -1402.00403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 254.00000 13.41543 25.45373 23.41799 3.73057 FLUC PROP> 0.20975 13.33380 24.86408 1.12217 771.70278 FLUC INTERN> 16.84257 19.42084 0.00000 13.37548 11.71532 FLUC EXTERN> 24.61184 21.23325 0.00000 13.60268 0.00000 FLUC PRESS> 0.00000 514.46852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.09993034E-02 -3.09993034E-02 E AT STEP 0 : -3722.1701 -3722.1701 CORR. COEFFICIENT : -0.67113086 -0.67113086 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 127000 254.00000 -3785.82949 2032.73138 -5818.56086 297.92252 DYNA PROP> 21.42472 -3764.26452 2091.83762 21.56497 2684.39176 DYNA INTERN> 696.05073 936.98939 0.00000 361.97240 301.95901 DYNA EXTERN> -1854.25173 -3715.18958 0.00000 -2546.09107 0.00000 DYNA PRESS> 0.00000 -1789.59451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127000 UPDECI: Nonbond update at step 127020 UPDECI: Nonbond update at step 127040 UPDECI: Nonbond update at step 127060 UPDECI: Nonbond update at step 127080 DYNA> 127100 254.20000 -3785.62396 2043.45676 -5829.08072 299.49446 DYNA PROP> 21.56979 -3764.51197 2103.31148 21.11199 4152.98249 DYNA INTERN> 722.53188 918.56838 0.00000 384.68068 302.48387 DYNA EXTERN> -1869.17122 -3747.27144 0.00000 -2540.90287 0.00000 DYNA PRESS> 0.00000 -2768.65499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127100 UPDECI: Nonbond update at step 127120 UPDECI: Nonbond update at step 127140 UPDECI: Nonbond update at step 127160 UPDECI: Nonbond update at step 127180 DYNA> 127200 254.40000 -3783.73092 1969.37656 -5753.10749 288.63707 DYNA PROP> 21.98048 -3765.19379 2031.74375 18.53713 1577.15411 DYNA INTERN> 694.37270 947.37218 0.00000 385.76666 306.05483 DYNA EXTERN> -1850.46405 -3704.93840 0.00000 -2531.27140 0.00000 DYNA PRESS> 0.00000 -1051.43607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 127200 254.40000 -3783.73092 1969.37656 -5753.10749 288.63707 DYNA PROP> 21.98048 -3757.52803 2031.74375 26.20289 1577.15411 DYNA INTERN> 694.37270 947.37218 0.00000 385.76666 306.05483 DYNA EXTERN> -1850.46405 -3704.93840 0.00000 -2531.27140 0.00000 DYNA PRESS> 0.00000 -1051.43607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127200 UPDECI: Nonbond update at step 127220 UPDECI: Nonbond update at step 127240 UPDECI: Nonbond update at step 127260 UPDECI: Nonbond update at step 127280 DYNA> 127300 254.60000 -3787.31572 2068.58994 -5855.90566 303.17804 DYNA PROP> 21.13828 -3764.22444 2126.64026 23.09128 2276.21465 DYNA INTERN> 662.29920 934.05985 0.00000 383.73218 283.75723 DYNA EXTERN> -1847.23651 -3748.09051 0.00000 -2524.42709 0.00000 DYNA PRESS> 0.00000 -1517.47644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127300 UPDECI: Nonbond update at step 127320 UPDECI: Nonbond update at step 127340 UPDECI: Nonbond update at step 127360 UPDECI: Nonbond update at step 127380 DYNA> 127400 254.80000 -3784.96401 2041.44707 -5826.41108 299.19991 DYNA PROP> 21.57261 -3763.94150 2101.01264 21.02251 1729.67087 DYNA INTERN> 667.62022 978.49818 0.00000 362.62618 311.76916 DYNA EXTERN> -1867.29900 -3759.18599 0.00000 -2520.43983 0.00000 DYNA PRESS> 0.00000 -1153.11391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 127400 254.80000 -3784.96401 2041.44707 -5826.41108 299.19991 DYNA PROP> 21.57261 -3768.88984 2101.01264 16.07417 1729.67087 DYNA INTERN> 667.62022 978.49818 0.00000 362.62618 311.76916 DYNA EXTERN> -1867.29900 -3759.18599 0.00000 -2520.43983 0.00000 DYNA PRESS> 0.00000 -1153.11391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127400 UPDECI: Nonbond update at step 127420 UPDECI: Nonbond update at step 127440 UPDECI: Nonbond update at step 127460 UPDECI: Nonbond update at step 127480 DYNA> 127500 255.00000 -3783.67698 1991.42177 -5775.09875 291.86807 DYNA PROP> 21.57469 -3764.02287 2051.94758 19.65411 1177.62455 DYNA INTERN> 682.92692 983.15250 0.00000 371.20339 310.43795 DYNA EXTERN> -1875.22875 -3738.14473 0.00000 -2509.44602 0.00000 DYNA PRESS> 0.00000 -785.08303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127500 UPDECI: Nonbond update at step 127520 UPDECI: Nonbond update at step 127540 UPDECI: Nonbond update at step 127560 UPDECI: Nonbond update at step 127580 DYNA> 127600 255.20000 -3784.00316 2012.22294 -5796.22610 294.91675 DYNA PROP> 21.56726 -3764.03700 2072.97724 19.96615 610.13085 DYNA INTERN> 654.64358 1003.48068 0.00000 402.52719 309.99139 DYNA EXTERN> -1868.04811 -3793.72726 0.00000 -2505.09356 0.00000 DYNA PRESS> 0.00000 -406.75390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 127600 255.20000 -3784.00316 2012.22294 -5796.22610 294.91675 DYNA PROP> 21.56726 -3759.95042 2072.97724 24.05274 610.13085 DYNA INTERN> 654.64358 1003.48068 0.00000 402.52719 309.99139 DYNA EXTERN> -1868.04811 -3793.72726 0.00000 -2505.09356 0.00000 DYNA PRESS> 0.00000 -406.75390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127600 UPDECI: Nonbond update at step 127620 UPDECI: Nonbond update at step 127640 UPDECI: Nonbond update at step 127660 UPDECI: Nonbond update at step 127680 DYNA> 127700 255.40000 -3785.30982 2040.18904 -5825.49886 299.01553 DYNA PROP> 21.08265 -3763.09986 2098.21808 22.20996 358.57816 DYNA INTERN> 656.94868 965.23839 0.00000 387.81421 310.21633 DYNA EXTERN> -1850.65888 -3782.98117 0.00000 -2512.07642 0.00000 DYNA PRESS> 0.00000 -239.05211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127700 UPDECI: Nonbond update at step 127720 UPDECI: Nonbond update at step 127740 UPDECI: Nonbond update at step 127760 UPDECI: Nonbond update at step 127780 DYNA> 127800 255.60000 -3783.13296 2078.88682 -5862.01978 304.68718 DYNA PROP> 21.72550 -3763.15518 2138.94889 19.97778 2382.59483 DYNA INTERN> 695.50240 907.67985 0.00000 359.88672 291.64492 DYNA EXTERN> -1851.78807 -3744.84148 0.00000 -2520.10412 0.00000 DYNA PRESS> 0.00000 -1588.39655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 127800 255.60000 -3783.13296 2078.88682 -5862.01978 304.68718 DYNA PROP> 21.72550 -3762.90460 2138.94889 20.22837 2382.59483 DYNA INTERN> 695.50240 907.67985 0.00000 359.88672 291.64492 DYNA EXTERN> -1851.78807 -3744.84148 0.00000 -2520.10412 0.00000 DYNA PRESS> 0.00000 -1588.39655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127800 UPDECI: Nonbond update at step 127820 UPDECI: Nonbond update at step 127840 UPDECI: Nonbond update at step 127860 UPDECI: Nonbond update at step 127880 DYNA> 127900 255.80000 -3785.47992 2033.94650 -5819.42642 298.10061 DYNA PROP> 21.52595 -3764.26337 2093.14522 21.21655 2851.88171 DYNA INTERN> 705.10937 917.34361 0.00000 387.87307 286.23677 DYNA EXTERN> -1845.41005 -3727.78690 0.00000 -2542.79230 0.00000 DYNA PRESS> 0.00000 -1901.25447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 127900 UPDECI: Nonbond update at step 127920 UPDECI: Nonbond update at step 127940 UPDECI: Nonbond update at step 127960 UPDECI: Nonbond update at step 127980 DYNA> 128000 256.00000 -3784.10273 2008.83095 -5792.93369 294.41961 DYNA PROP> 21.58160 -3764.47764 2069.22613 19.62510 1461.24628 DYNA INTERN> 658.69403 991.65962 0.00000 400.42184 272.84513 DYNA EXTERN> -1832.94202 -3749.34097 0.00000 -2534.27131 0.00000 DYNA PRESS> 0.00000 -974.16419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 256.00000 -3784.33976 2029.90429 -5814.24405 297.50817 AVER PROP> 21.60453 -3764.23241 2090.22406 20.10734 2082.86482 AVER INTERN> 682.09197 946.54229 0.00000 379.49333 300.74981 AVER EXTERN> -1855.03506 -3743.19428 0.00000 -2524.89210 0.00000 AVER PRESS> 0.00000 -1388.57655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 256.00000 1.35006 24.84864 25.52162 3.64188 FLUC PROP> 0.25357 0.57294 24.07140 1.31169 928.15341 FLUC INTERN> 19.71656 21.70258 0.00000 13.55067 12.52346 FLUC EXTERN> 17.63648 25.09753 0.00000 12.53497 0.00000 FLUC PRESS> 0.00000 618.76894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.68809544E-04 9.68809544E-04 E AT STEP 0 : -3764.7173 -3764.7173 CORR. COEFFICIENT : 0.48813114 0.48813114 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 128000 256.00000 -3784.10273 2008.83095 -5792.93369 294.41961 DYNA PROP> 21.58160 -3756.82038 2069.22613 27.28235 1461.24628 DYNA INTERN> 658.69403 991.65962 0.00000 400.42184 272.84513 DYNA EXTERN> -1832.94202 -3749.34097 0.00000 -2534.27131 0.00000 DYNA PRESS> 0.00000 -974.16419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128000 UPDECI: Nonbond update at step 128020 UPDECI: Nonbond update at step 128040 UPDECI: Nonbond update at step 128060 UPDECI: Nonbond update at step 128080 DYNA> 128100 256.20000 -3784.33287 2010.46603 -5794.79890 294.65925 DYNA PROP> 21.67897 -3764.27608 2070.26313 20.05679 2352.89631 DYNA INTERN> 683.97082 935.40082 0.00000 385.71306 302.15675 DYNA EXTERN> -1820.91692 -3743.31220 0.00000 -2537.81124 0.00000 DYNA PRESS> 0.00000 -1568.59754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128100 UPDECI: Nonbond update at step 128120 UPDECI: Nonbond update at step 128140 UPDECI: Nonbond update at step 128160 UPDECI: Nonbond update at step 128180 DYNA> 128200 256.40000 -3784.36559 2032.04505 -5816.41064 297.82193 DYNA PROP> 21.56801 -3763.84380 2091.54296 20.52179 2567.22583 DYNA INTERN> 678.56720 943.24729 0.00000 384.86357 305.22918 DYNA EXTERN> -1866.85906 -3716.02982 0.00000 -2545.42901 0.00000 DYNA PRESS> 0.00000 -1711.48389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 128200 256.40000 -3784.36559 2032.04505 -5816.41064 297.82193 DYNA PROP> 21.56801 -3764.53657 2091.54296 19.82902 2567.22583 DYNA INTERN> 678.56720 943.24729 0.00000 384.86357 305.22918 DYNA EXTERN> -1866.85906 -3716.02982 0.00000 -2545.42901 0.00000 DYNA PRESS> 0.00000 -1711.48389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128200 UPDECI: Nonbond update at step 128220 UPDECI: Nonbond update at step 128240 UPDECI: Nonbond update at step 128260 UPDECI: Nonbond update at step 128280 DYNA> 128300 256.60000 -3782.43240 2024.89295 -5807.32536 296.77370 DYNA PROP> 21.69706 -3763.46402 2085.24631 18.96838 775.82389 DYNA INTERN> 664.32991 927.72147 0.00000 383.27679 305.33532 DYNA EXTERN> -1851.08650 -3691.08633 0.00000 -2545.81602 0.00000 DYNA PRESS> 0.00000 -517.21593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128300 UPDECI: Nonbond update at step 128320 UPDECI: Nonbond update at step 128340 UPDECI: Nonbond update at step 128360 UPDECI: Nonbond update at step 128380 DYNA> 128400 256.80000 -3782.94358 2038.79164 -5821.73522 298.81072 DYNA PROP> 21.59523 -3762.93832 2098.33780 20.00526 2540.74528 DYNA INTERN> 695.56316 941.92106 0.00000 386.97805 276.93413 DYNA EXTERN> -1845.31542 -3742.44166 0.00000 -2535.37452 0.00000 DYNA PRESS> 0.00000 -1693.83019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 128400 256.80000 -3782.94358 2038.79164 -5821.73522 298.81072 DYNA PROP> 21.59523 -3762.81909 2098.33780 20.12449 2540.74528 DYNA INTERN> 695.56316 941.92106 0.00000 386.97805 276.93413 DYNA EXTERN> -1845.31542 -3742.44166 0.00000 -2535.37452 0.00000 DYNA PRESS> 0.00000 -1693.83019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128400 UPDECI: Nonbond update at step 128420 UPDECI: Nonbond update at step 128440 UPDECI: Nonbond update at step 128460 UPDECI: Nonbond update at step 128480 DYNA> 128500 257.00000 -3781.70535 2018.90605 -5800.61140 295.89624 DYNA PROP> 21.45588 -3761.46509 2078.83221 20.24026 3077.57245 DYNA INTERN> 679.88545 965.54169 0.00000 392.34921 297.73892 DYNA EXTERN> -1861.67210 -3759.39740 0.00000 -2515.05717 0.00000 DYNA PRESS> 0.00000 -2051.71497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128500 UPDECI: Nonbond update at step 128520 UPDECI: Nonbond update at step 128540 UPDECI: Nonbond update at step 128560 UPDECI: Nonbond update at step 128580 DYNA> 128600 257.20000 -3781.68742 2012.01276 -5793.70018 294.88594 DYNA PROP> 21.34216 -3761.08016 2071.38506 20.60726 1625.69434 DYNA INTERN> 662.08814 961.39364 0.00000 398.38296 303.98480 DYNA EXTERN> -1856.65891 -3758.74466 0.00000 -2504.14614 0.00000 DYNA PRESS> 0.00000 -1083.79623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 128600 257.20000 -3781.68742 2012.01276 -5793.70018 294.88594 DYNA PROP> 21.34216 -3766.62664 2071.38506 15.06078 1625.69434 DYNA INTERN> 662.08814 961.39364 0.00000 398.38296 303.98480 DYNA EXTERN> -1856.65891 -3758.74466 0.00000 -2504.14614 0.00000 DYNA PRESS> 0.00000 -1083.79623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128600 UPDECI: Nonbond update at step 128620 UPDECI: Nonbond update at step 128640 UPDECI: Nonbond update at step 128660 UPDECI: Nonbond update at step 128680 DYNA> 128700 257.40000 -3780.98874 2040.01672 -5821.00546 298.99028 DYNA PROP> 21.56994 -3761.68459 2100.35755 19.30415 2347.60188 DYNA INTERN> 686.71720 958.62521 0.00000 361.66054 302.91084 DYNA EXTERN> -1893.82658 -3736.80276 0.00000 -2500.28992 0.00000 DYNA PRESS> 0.00000 -1565.06792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128700 UPDECI: Nonbond update at step 128720 UPDECI: Nonbond update at step 128740 UPDECI: Nonbond update at step 128760 UPDECI: Nonbond update at step 128780 DYNA> 128800 257.60000 -3783.77561 2032.21327 -5815.98888 297.84658 DYNA PROP> 21.12476 -3761.89173 2090.17168 21.88387 1095.94892 DYNA INTERN> 654.12216 965.67705 0.00000 367.41596 291.82271 DYNA EXTERN> -1848.66562 -3739.10708 0.00000 -2507.25406 0.00000 DYNA PRESS> 0.00000 -730.63261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 128800 257.60000 -3783.77561 2032.21327 -5815.98888 297.84658 DYNA PROP> 21.12476 -3762.73972 2090.17168 21.03588 1095.94892 DYNA INTERN> 654.12216 965.67705 0.00000 367.41596 291.82271 DYNA EXTERN> -1848.66562 -3739.10708 0.00000 -2507.25406 0.00000 DYNA PRESS> 0.00000 -730.63261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128800 UPDECI: Nonbond update at step 128820 UPDECI: Nonbond update at step 128840 UPDECI: Nonbond update at step 128860 UPDECI: Nonbond update at step 128880 DYNA> 128900 257.80000 -3782.22211 2029.02978 -5811.25188 297.38000 DYNA PROP> 21.80202 -3763.14251 2089.02245 19.07960 3294.72788 DYNA INTERN> 707.65363 902.93747 0.00000 362.67109 291.26729 DYNA EXTERN> -1864.83113 -3669.46405 0.00000 -2541.48618 0.00000 DYNA PRESS> 0.00000 -2196.48525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 128900 UPDECI: Nonbond update at step 128920 UPDECI: Nonbond update at step 128940 UPDECI: Nonbond update at step 128960 UPDECI: Nonbond update at step 128980 DYNA> 129000 258.00000 -3782.14928 2032.89801 -5815.04729 297.94694 DYNA PROP> 21.43640 -3761.87195 2091.94310 20.27733 2488.14652 DYNA INTERN> 668.55419 943.27202 0.00000 370.24677 299.44521 DYNA EXTERN> -1860.44755 -3702.33014 0.00000 -2533.78777 0.00000 DYNA PRESS> 0.00000 -1658.76434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 258.00000 -3782.52802 2027.93051 -5810.45853 297.21889 AVER PROP> 21.57530 -3762.57706 2087.79194 19.95096 2098.96128 AVER INTERN> 683.78280 937.37280 0.00000 381.01238 295.45275 AVER EXTERN> -1853.59804 -3728.42315 0.00000 -2526.05807 0.00000 AVER PRESS> 0.00000 -1399.30752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 258.00000 1.48536 23.37179 23.77397 3.42543 FLUC PROP> 0.21976 1.04799 22.77090 1.16345 768.40078 FLUC INTERN> 18.51101 20.99562 0.00000 13.64029 11.22336 FLUC EXTERN> 21.62068 29.76222 0.00000 17.61058 0.00000 FLUC PRESS> 0.00000 512.26719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.46736860E-03 2.46736860E-03 E AT STEP 0 : -3763.8120 -3763.8120 CORR. COEFFICIENT : 0.67965253 0.67965253 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 129000 258.00000 -3782.14928 2032.89801 -5815.04729 297.94694 DYNA PROP> 21.43640 -3763.26434 2091.94310 18.88493 2488.14652 DYNA INTERN> 668.55419 943.27202 0.00000 370.24677 299.44521 DYNA EXTERN> -1860.44755 -3702.33014 0.00000 -2533.78777 0.00000 DYNA PRESS> 0.00000 -1658.76434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129000 UPDECI: Nonbond update at step 129020 UPDECI: Nonbond update at step 129040 UPDECI: Nonbond update at step 129060 UPDECI: Nonbond update at step 129080 DYNA> 129100 258.20000 -3781.33175 2009.61496 -5790.94671 294.53451 DYNA PROP> 21.63769 -3761.97736 2069.76994 19.35439 2841.57375 DYNA INTERN> 697.14077 935.77842 0.00000 373.88024 300.66430 DYNA EXTERN> -1860.76817 -3721.52359 0.00000 -2516.11867 0.00000 DYNA PRESS> 0.00000 -1894.38250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129100 UPDECI: Nonbond update at step 129120 UPDECI: Nonbond update at step 129140 UPDECI: Nonbond update at step 129160 UPDECI: Nonbond update at step 129180 DYNA> 129200 258.40000 -3780.90106 2003.92690 -5784.82796 293.70086 DYNA PROP> 21.67569 -3762.24921 2063.87749 18.65185 244.01741 DYNA INTERN> 663.82577 920.76534 0.00000 386.85056 322.15191 DYNA EXTERN> -1827.65976 -3728.68769 0.00000 -2522.07408 0.00000 DYNA PRESS> 0.00000 -162.67827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 129200 258.40000 -3780.90106 2003.92690 -5784.82796 293.70086 DYNA PROP> 21.67569 -3766.89943 2063.87749 14.00163 244.01741 DYNA INTERN> 663.82577 920.76534 0.00000 386.85056 322.15191 DYNA EXTERN> -1827.65976 -3728.68769 0.00000 -2522.07408 0.00000 DYNA PRESS> 0.00000 -162.67827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129200 UPDECI: Nonbond update at step 129220 UPDECI: Nonbond update at step 129240 UPDECI: Nonbond update at step 129260 UPDECI: Nonbond update at step 129280 DYNA> 129300 258.60000 -3782.67970 2050.15285 -5832.83255 300.47585 DYNA PROP> 21.12057 -3761.07449 2107.55520 21.60521 629.45398 DYNA INTERN> 656.75554 922.61951 0.00000 384.26296 298.79275 DYNA EXTERN> -1884.67038 -3695.32533 0.00000 -2515.26761 0.00000 DYNA PRESS> 0.00000 -419.63599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129300 UPDECI: Nonbond update at step 129320 UPDECI: Nonbond update at step 129340 UPDECI: Nonbond update at step 129360 UPDECI: Nonbond update at step 129380 DYNA> 129400 258.80000 -3780.19039 1998.17071 -5778.36110 292.85721 DYNA PROP> 21.52278 -3761.19910 2057.37839 18.99129 2143.83365 DYNA INTERN> 682.85152 958.84723 0.00000 378.65731 296.17899 DYNA EXTERN> -1886.86053 -3680.90457 0.00000 -2527.13105 0.00000 DYNA PRESS> 0.00000 -1429.22243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 129400 258.80000 -3780.19039 1998.17071 -5778.36110 292.85721 DYNA PROP> 21.52278 -3752.82270 2057.37839 27.36769 2143.83365 DYNA INTERN> 682.85152 958.84723 0.00000 378.65731 296.17899 DYNA EXTERN> -1886.86053 -3680.90457 0.00000 -2527.13105 0.00000 DYNA PRESS> 0.00000 -1429.22243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129400 UPDECI: Nonbond update at step 129420 UPDECI: Nonbond update at step 129440 UPDECI: Nonbond update at step 129460 UPDECI: Nonbond update at step 129480 DYNA> 129500 259.00000 -3781.17187 2024.00529 -5805.17717 296.64360 DYNA PROP> 21.25446 -3761.90378 2082.19221 19.26809 1742.29430 DYNA INTERN> 663.46057 947.61015 0.00000 351.86003 323.42402 DYNA EXTERN> -1840.31745 -3725.68202 0.00000 -2525.53246 0.00000 DYNA PRESS> 0.00000 -1161.52953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129500 UPDECI: Nonbond update at step 129520 UPDECI: Nonbond update at step 129540 UPDECI: Nonbond update at step 129560 UPDECI: Nonbond update at step 129580 DYNA> 129600 259.20000 -3783.09382 2028.66552 -5811.75934 297.32661 DYNA PROP> 21.17778 -3762.69273 2086.27279 20.40108 2090.27664 DYNA INTERN> 674.74608 904.10691 0.00000 387.59878 302.19563 DYNA EXTERN> -1846.46724 -3704.63464 0.00000 -2529.30485 0.00000 DYNA PRESS> 0.00000 -1393.51776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 129600 259.20000 -3783.09382 2028.66552 -5811.75934 297.32661 DYNA PROP> 21.17778 -3763.09336 2086.27279 20.00046 2090.27664 DYNA INTERN> 674.74608 904.10691 0.00000 387.59878 302.19563 DYNA EXTERN> -1846.46724 -3704.63464 0.00000 -2529.30485 0.00000 DYNA PRESS> 0.00000 -1393.51776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129600 UPDECI: Nonbond update at step 129620 UPDECI: Nonbond update at step 129640 UPDECI: Nonbond update at step 129660 UPDECI: Nonbond update at step 129680 DYNA> 129700 259.40000 -3781.02973 1995.62754 -5776.65727 292.48448 DYNA PROP> 21.42150 -3762.86241 2054.98463 18.16732 1458.30744 DYNA INTERN> 653.31907 1005.31058 0.00000 381.99221 298.60763 DYNA EXTERN> -1879.54338 -3710.51427 0.00000 -2525.82912 0.00000 DYNA PRESS> 0.00000 -972.20496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129700 UPDECI: Nonbond update at step 129720 UPDECI: Nonbond update at step 129740 UPDECI: Nonbond update at step 129760 UPDECI: Nonbond update at step 129780 DYNA> 129800 259.60000 -3782.25087 2038.27013 -5820.52100 298.73429 DYNA PROP> 21.19886 -3762.27949 2095.96967 19.97138 1282.07958 DYNA INTERN> 660.54791 933.56669 0.00000 388.45502 294.65074 DYNA EXTERN> -1842.93543 -3711.40146 0.00000 -2543.40447 0.00000 DYNA PRESS> 0.00000 -854.71972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 129800 259.60000 -3782.25087 2038.27013 -5820.52100 298.73429 DYNA PROP> 21.19886 -3764.69118 2095.96967 17.55969 1282.07958 DYNA INTERN> 660.54791 933.56669 0.00000 388.45502 294.65074 DYNA EXTERN> -1842.93543 -3711.40146 0.00000 -2543.40447 0.00000 DYNA PRESS> 0.00000 -854.71972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129800 UPDECI: Nonbond update at step 129820 UPDECI: Nonbond update at step 129840 UPDECI: Nonbond update at step 129860 UPDECI: Nonbond update at step 129880 DYNA> 129900 259.80000 -3781.91381 2053.98110 -5835.89490 301.03693 DYNA PROP> 21.29910 -3761.78439 2111.66760 20.12942 3513.27775 DYNA INTERN> 677.01987 926.30669 0.00000 401.97927 290.22933 DYNA EXTERN> -1860.90943 -3737.24400 0.00000 -2533.27662 0.00000 DYNA PRESS> 0.00000 -2342.18517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 129900 UPDECI: Nonbond update at step 129920 UPDECI: Nonbond update at step 129940 UPDECI: Nonbond update at step 129960 UPDECI: Nonbond update at step 129980 DYNA> 130000 260.00000 -3779.71021 2015.30985 -5795.02005 295.36917 DYNA PROP> 21.34001 -3761.84026 2074.71950 17.86995 3399.26184 DYNA INTERN> 682.55367 985.34812 0.00000 371.91762 295.14045 DYNA EXTERN> -1877.11007 -3714.30658 0.00000 -2538.56327 0.00000 DYNA PRESS> 0.00000 -2266.17456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 260.00000 -3781.44903 2028.29609 -5809.74512 297.27247 AVER PROP> 21.35073 -3761.89522 2086.95287 19.55381 2083.69023 AVER INTERN> 672.34104 943.53612 0.00000 378.00041 298.76703 AVER EXTERN> -1867.68511 -3707.50782 0.00000 -2527.19678 0.00000 AVER PRESS> 0.00000 -1389.12682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 260.00000 1.18539 25.70639 26.44693 3.76760 FLUC PROP> 0.23641 0.47264 25.03746 1.18544 836.68972 FLUC INTERN> 18.48990 21.49483 0.00000 13.47174 12.03248 FLUC EXTERN> 18.41487 16.55230 0.00000 7.50062 0.00000 FLUC PRESS> 0.00000 557.79315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.67624690E-05 5.67624690E-05 E AT STEP 0 : -3761.9236 -3761.9236 CORR. COEFFICIENT : 3.46688311E-02 3.46688311E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 130000 260.00000 -3779.71021 2015.30985 -5795.02005 295.36917 DYNA PROP> 21.34001 -3753.25275 2074.71950 26.45746 3399.26184 DYNA INTERN> 682.55367 985.34812 0.00000 371.91762 295.14045 DYNA EXTERN> -1877.11007 -3714.30658 0.00000 -2538.56327 0.00000 DYNA PRESS> 0.00000 -2266.17456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130000 UPDECI: Nonbond update at step 130020 UPDECI: Nonbond update at step 130040 UPDECI: Nonbond update at step 130060 UPDECI: Nonbond update at step 130080 DYNA> 130100 260.20000 -3781.77159 2019.49445 -5801.26604 295.98248 DYNA PROP> 21.21790 -3762.55641 2077.91512 19.21517 2376.27057 DYNA INTERN> 666.95028 979.85166 0.00000 382.12388 280.85586 DYNA EXTERN> -1859.62645 -3703.70589 0.00000 -2547.71538 0.00000 DYNA PRESS> 0.00000 -1584.18038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130100 UPDECI: Nonbond update at step 130120 UPDECI: Nonbond update at step 130140 UPDECI: Nonbond update at step 130160 UPDECI: Nonbond update at step 130180 DYNA> 130200 260.40000 -3782.68599 2047.68955 -5830.37554 300.11483 DYNA PROP> 21.42492 -3763.25230 2105.47990 19.43369 1408.40648 DYNA INTERN> 665.90132 934.92355 0.00000 374.43493 301.82600 DYNA EXTERN> -1832.58395 -3737.36108 0.00000 -2537.51631 0.00000 DYNA PRESS> 0.00000 -938.93765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 130200 260.40000 -3782.68599 2047.68955 -5830.37554 300.11483 DYNA PROP> 21.42492 -3763.02246 2105.47990 19.66353 1408.40648 DYNA INTERN> 665.90132 934.92355 0.00000 374.43493 301.82600 DYNA EXTERN> -1832.58395 -3737.36108 0.00000 -2537.51631 0.00000 DYNA PRESS> 0.00000 -938.93765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130200 UPDECI: Nonbond update at step 130220 UPDECI: Nonbond update at step 130240 UPDECI: Nonbond update at step 130260 UPDECI: Nonbond update at step 130280 DYNA> 130300 260.60000 -3783.13323 2038.18056 -5821.31379 298.72116 DYNA PROP> 21.02187 -3762.68155 2095.28107 20.45169 3486.60257 DYNA INTERN> 683.33198 919.07821 0.00000 391.36714 302.28044 DYNA EXTERN> -1843.27651 -3727.99751 0.00000 -2546.09753 0.00000 DYNA PRESS> 0.00000 -2324.40171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130300 UPDECI: Nonbond update at step 130320 UPDECI: Nonbond update at step 130340 UPDECI: Nonbond update at step 130360 UPDECI: Nonbond update at step 130380 DYNA> 130400 260.80000 -3781.11205 2037.49208 -5818.60413 298.62026 DYNA PROP> 21.45966 -3762.30612 2096.40448 18.80593 1621.49069 DYNA INTERN> 671.86390 935.13614 0.00000 358.87528 299.56570 DYNA EXTERN> -1847.30455 -3696.86996 0.00000 -2539.87064 0.00000 DYNA PRESS> 0.00000 -1080.99379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 130400 260.80000 -3781.11205 2037.49208 -5818.60413 298.62026 DYNA PROP> 21.45966 -3759.58727 2096.40448 21.52478 1621.49069 DYNA INTERN> 671.86390 935.13614 0.00000 358.87528 299.56570 DYNA EXTERN> -1847.30455 -3696.86996 0.00000 -2539.87064 0.00000 DYNA PRESS> 0.00000 -1080.99379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130400 UPDECI: Nonbond update at step 130420 UPDECI: Nonbond update at step 130440 UPDECI: Nonbond update at step 130460 UPDECI: Nonbond update at step 130480 DYNA> 130500 261.00000 -3779.68287 2006.40816 -5786.09103 294.06452 DYNA PROP> 21.53445 -3761.60083 2066.52608 18.08204 2189.70143 DYNA INTERN> 686.82731 939.45880 0.00000 402.93646 304.27849 DYNA EXTERN> -1872.94081 -3709.91771 0.00000 -2536.73357 0.00000 DYNA PRESS> 0.00000 -1459.80095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130500 UPDECI: Nonbond update at step 130520 UPDECI: Nonbond update at step 130540 UPDECI: Nonbond update at step 130560 UPDECI: Nonbond update at step 130580 DYNA> 130600 261.20000 -3780.78581 2064.00603 -5844.79184 302.50621 DYNA PROP> 21.29894 -3760.57302 2121.84913 20.21279 549.76675 DYNA INTERN> 646.97705 928.73648 0.00000 374.96877 317.04238 DYNA EXTERN> -1841.10389 -3738.31905 0.00000 -2533.09358 0.00000 DYNA PRESS> 0.00000 -366.51117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 130600 261.20000 -3780.78581 2064.00603 -5844.79184 302.50621 DYNA PROP> 21.29894 -3764.57940 2121.84913 16.20641 549.76675 DYNA INTERN> 646.97705 928.73648 0.00000 374.96877 317.04238 DYNA EXTERN> -1841.10389 -3738.31905 0.00000 -2533.09358 0.00000 DYNA PRESS> 0.00000 -366.51117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130600 UPDECI: Nonbond update at step 130620 UPDECI: Nonbond update at step 130640 UPDECI: Nonbond update at step 130660 UPDECI: Nonbond update at step 130680 DYNA> 130700 261.40000 -3780.90125 2043.94476 -5824.84601 299.56598 DYNA PROP> 21.18419 -3760.32542 2102.09539 20.57583 4372.92450 DYNA INTERN> 686.20247 918.88035 0.00000 376.77528 299.06433 DYNA EXTERN> -1871.74404 -3692.27535 0.00000 -2541.74905 0.00000 DYNA PRESS> 0.00000 -2915.28300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130700 UPDECI: Nonbond update at step 130720 UPDECI: Nonbond update at step 130740 UPDECI: Nonbond update at step 130760 UPDECI: Nonbond update at step 130780 DYNA> 130800 261.60000 -3777.05558 2029.66567 -5806.72125 297.47320 DYNA PROP> 21.59461 -3759.53946 2089.66383 17.51611 584.50537 DYNA INTERN> 671.60517 935.56735 0.00000 375.53928 305.37635 DYNA EXTERN> -1855.22041 -3708.17010 0.00000 -2531.41889 0.00000 DYNA PRESS> 0.00000 -389.67025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 130800 261.60000 -3777.05558 2029.66567 -5806.72125 297.47320 DYNA PROP> 21.59461 -3762.02491 2089.66383 15.03067 584.50537 DYNA INTERN> 671.60517 935.56735 0.00000 375.53928 305.37635 DYNA EXTERN> -1855.22041 -3708.17010 0.00000 -2531.41889 0.00000 DYNA PRESS> 0.00000 -389.67025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130800 UPDECI: Nonbond update at step 130820 UPDECI: Nonbond update at step 130840 UPDECI: Nonbond update at step 130860 UPDECI: Nonbond update at step 130880 DYNA> 130900 261.80000 -3777.48171 2000.88514 -5778.36685 293.25505 DYNA PROP> 21.34357 -3759.09382 2060.32524 18.38789 1767.96405 DYNA INTERN> 663.87149 958.80796 0.00000 363.06124 327.16038 DYNA EXTERN> -1843.36202 -3721.00910 0.00000 -2526.89680 0.00000 DYNA PRESS> 0.00000 -1178.64270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130900 UPDECI: Nonbond update at step 130920 UPDECI: Nonbond update at step 130940 UPDECI: Nonbond update at step 130960 UPDECI: Nonbond update at step 130980 DYNA> 131000 262.00000 -3778.80849 2005.03677 -5783.84526 293.86352 DYNA PROP> 21.21901 -3760.13836 2063.72515 18.67013 1920.93083 DYNA INTERN> 699.99205 914.99954 0.00000 363.45944 312.91014 DYNA EXTERN> -1841.99945 -3696.75351 0.00000 -2536.45347 0.00000 DYNA PRESS> 0.00000 -1280.62055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 262.00000 -3780.67157 2031.08665 -5811.75822 297.68146 AVER PROP> 21.27632 -3761.20942 2089.47832 19.46215 2066.85572 AVER INTERN> 668.51497 943.52222 0.00000 372.53801 305.54068 AVER EXTERN> -1852.15816 -3712.49455 0.00000 -2537.22140 0.00000 AVER PRESS> 0.00000 -1377.90381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 262.00000 1.65687 24.30632 24.80124 3.56240 FLUC PROP> 0.21150 1.36660 23.68493 1.10178 798.74865 FLUC INTERN> 17.93529 22.49607 0.00000 11.54625 13.35233 FLUC EXTERN> 20.10051 14.51710 0.00000 6.30535 0.00000 FLUC PRESS> 0.00000 532.49910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.22138899E-03 4.22138899E-03 E AT STEP 0 : -3763.3222 -3763.3222 CORR. COEFFICIENT : 0.89170604 0.89170604 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 131000 262.00000 -3778.80849 2005.03677 -5783.84526 293.86352 DYNA PROP> 21.21901 -3757.62972 2063.72515 21.17877 1920.93083 DYNA INTERN> 699.99205 914.99954 0.00000 363.45944 312.91014 DYNA EXTERN> -1841.99945 -3696.75351 0.00000 -2536.45347 0.00000 DYNA PRESS> 0.00000 -1280.62055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131000 UPDECI: Nonbond update at step 131020 UPDECI: Nonbond update at step 131040 UPDECI: Nonbond update at step 131060 UPDECI: Nonbond update at step 131080 DYNA> 131100 262.20000 -3778.42474 1985.37524 -5763.79998 290.98188 DYNA PROP> 21.36721 -3759.87601 2044.59837 18.54873 1382.97704 DYNA INTERN> 667.17700 950.53107 0.00000 359.55571 314.06142 DYNA EXTERN> -1847.16965 -3673.09333 0.00000 -2534.86220 0.00000 DYNA PRESS> 0.00000 -921.98469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131100 UPDECI: Nonbond update at step 131120 UPDECI: Nonbond update at step 131140 UPDECI: Nonbond update at step 131160 UPDECI: Nonbond update at step 131180 DYNA> 131200 262.40000 -3780.40115 2053.99123 -5834.39238 301.03842 DYNA PROP> 21.21812 -3759.73136 2111.33378 20.66979 1649.12544 DYNA INTERN> 666.78598 898.22062 0.00000 371.29271 300.63508 DYNA EXTERN> -1837.32647 -3687.85127 0.00000 -2546.14904 0.00000 DYNA PRESS> 0.00000 -1099.41696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 131200 262.40000 -3780.40115 2053.99123 -5834.39238 301.03842 DYNA PROP> 21.21812 -3764.25125 2111.33378 16.14990 1649.12544 DYNA INTERN> 666.78598 898.22062 0.00000 371.29271 300.63508 DYNA EXTERN> -1837.32647 -3687.85127 0.00000 -2546.14904 0.00000 DYNA PRESS> 0.00000 -1099.41696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131200 UPDECI: Nonbond update at step 131220 UPDECI: Nonbond update at step 131240 UPDECI: Nonbond update at step 131260 UPDECI: Nonbond update at step 131280 DYNA> 131300 262.60000 -3778.38271 2012.69032 -5791.07303 294.98525 DYNA PROP> 21.44277 -3760.37927 2072.17224 18.00344 1764.67522 DYNA INTERN> 670.04622 929.30939 0.00000 380.38313 328.99708 DYNA EXTERN> -1835.97787 -3719.87024 0.00000 -2543.96073 0.00000 DYNA PRESS> 0.00000 -1176.45015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131300 UPDECI: Nonbond update at step 131320 UPDECI: Nonbond update at step 131340 UPDECI: Nonbond update at step 131360 UPDECI: Nonbond update at step 131380 DYNA> 131400 262.80000 -3779.39101 2021.25787 -5800.64888 296.24093 DYNA PROP> 21.60368 -3761.27218 2080.89791 18.11883 597.08933 DYNA INTERN> 690.57942 935.98395 0.00000 363.84937 282.73383 DYNA EXTERN> -1823.66037 -3690.63708 0.00000 -2559.49799 0.00000 DYNA PRESS> 0.00000 -398.05955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 131400 262.80000 -3779.39101 2021.25787 -5800.64888 296.24093 DYNA PROP> 21.60368 -3760.60504 2080.89791 18.78596 597.08933 DYNA INTERN> 690.57942 935.98395 0.00000 363.84937 282.73383 DYNA EXTERN> -1823.66037 -3690.63708 0.00000 -2559.49799 0.00000 DYNA PRESS> 0.00000 -398.05955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131400 UPDECI: Nonbond update at step 131420 UPDECI: Nonbond update at step 131440 UPDECI: Nonbond update at step 131460 UPDECI: Nonbond update at step 131480 DYNA> 131500 263.00000 -3780.64786 2051.98765 -5832.63551 300.74477 DYNA PROP> 21.05797 -3760.82149 2109.53255 19.82637 1502.09749 DYNA INTERN> 644.14731 947.79694 0.00000 368.20925 304.34660 DYNA EXTERN> -1842.10613 -3699.96362 0.00000 -2555.06587 0.00000 DYNA PRESS> 0.00000 -1001.39833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131500 UPDECI: Nonbond update at step 131520 UPDECI: Nonbond update at step 131540 UPDECI: Nonbond update at step 131560 UPDECI: Nonbond update at step 131580 DYNA> 131600 263.20000 -3778.78871 2002.85180 -5781.64051 293.54329 DYNA PROP> 21.25757 -3760.02655 2061.60643 18.76217 2686.87645 DYNA INTERN> 671.27325 964.87732 0.00000 378.47080 299.45777 DYNA EXTERN> -1849.51922 -3701.76948 0.00000 -2544.43095 0.00000 DYNA PRESS> 0.00000 -1791.25097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 131600 263.20000 -3778.78871 2002.85180 -5781.64051 293.54329 DYNA PROP> 21.25757 -3757.04802 2061.60643 21.74069 2686.87645 DYNA INTERN> 671.27325 964.87732 0.00000 378.47080 299.45777 DYNA EXTERN> -1849.51922 -3701.76948 0.00000 -2544.43095 0.00000 DYNA PRESS> 0.00000 -1791.25097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131600 UPDECI: Nonbond update at step 131620 UPDECI: Nonbond update at step 131640 UPDECI: Nonbond update at step 131660 UPDECI: Nonbond update at step 131680 DYNA> 131700 263.40000 -3778.23401 2060.66063 -5838.89464 302.01590 DYNA PROP> 21.40996 -3759.36322 2119.27742 18.87079 2063.68801 DYNA INTERN> 667.47362 922.41537 0.00000 364.02768 304.49441 DYNA EXTERN> -1851.00984 -3711.80158 0.00000 -2534.49431 0.00000 DYNA PRESS> 0.00000 -1375.79201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131700 UPDECI: Nonbond update at step 131720 UPDECI: Nonbond update at step 131740 UPDECI: Nonbond update at step 131760 UPDECI: Nonbond update at step 131780 DYNA> 131800 263.60000 -3778.96523 2048.65395 -5827.61919 300.25617 DYNA PROP> 21.03723 -3759.14761 2106.20248 19.81762 2632.16074 DYNA INTERN> 635.62835 957.93022 0.00000 362.59348 314.75341 DYNA EXTERN> -1862.10218 -3704.19373 0.00000 -2532.22874 0.00000 DYNA PRESS> 0.00000 -1754.77383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 131800 263.60000 -3778.96523 2048.65395 -5827.61919 300.25617 DYNA PROP> 21.03723 -3760.64228 2106.20248 18.32296 2632.16074 DYNA INTERN> 635.62835 957.93022 0.00000 362.59348 314.75341 DYNA EXTERN> -1862.10218 -3704.19373 0.00000 -2532.22874 0.00000 DYNA PRESS> 0.00000 -1754.77383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131800 UPDECI: Nonbond update at step 131820 UPDECI: Nonbond update at step 131840 UPDECI: Nonbond update at step 131860 UPDECI: Nonbond update at step 131880 DYNA> 131900 263.80000 -3779.32876 2031.01061 -5810.33937 297.67032 DYNA PROP> 21.15998 -3759.75153 2088.61610 19.57723 3267.61506 DYNA INTERN> 680.81991 977.07538 0.00000 392.52577 295.95206 DYNA EXTERN> -1885.54035 -3725.89424 0.00000 -2545.27790 0.00000 DYNA PRESS> 0.00000 -2178.41004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 131900 UPDECI: Nonbond update at step 131920 UPDECI: Nonbond update at step 131940 UPDECI: Nonbond update at step 131960 UPDECI: Nonbond update at step 131980 DYNA> 132000 264.00000 -3781.18564 2077.96262 -5859.14826 304.55173 DYNA PROP> 20.92011 -3760.38006 2134.36800 20.80558 3818.65871 DYNA INTERN> 643.55419 939.23479 0.00000 370.66796 315.19255 DYNA EXTERN> -1820.80940 -3760.73298 0.00000 -2546.25538 0.00000 DYNA PRESS> 0.00000 -2545.77247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 264.00000 -3779.41963 2027.77790 -5807.19753 297.19652 AVER PROP> 21.25743 -3760.03758 2085.91963 19.38205 2080.76723 AVER INTERN> 669.84180 942.15980 0.00000 378.20428 307.40234 AVER EXTERN> -1848.25510 -3711.99588 0.00000 -2544.55476 0.00000 AVER PRESS> 0.00000 -1387.17815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 264.00000 1.18988 25.18405 25.75107 3.69104 FLUC PROP> 0.21459 0.57076 24.51666 1.13403 745.73785 FLUC INTERN> 18.21999 20.09915 0.00000 12.79778 12.31825 FLUC EXTERN> 19.60757 21.89309 0.00000 9.51288 0.00000 FLUC PRESS> 0.00000 497.15856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.16521731E-04 4.16521731E-04 E AT STEP 0 : -3760.2460 -3760.2460 CORR. COEFFICIENT : 0.21066715 0.21066715 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 132000 264.00000 -3781.18564 2077.96262 -5859.14826 304.55173 DYNA PROP> 20.92011 -3761.01207 2134.36800 20.17357 3818.65871 DYNA INTERN> 643.55419 939.23479 0.00000 370.66796 315.19255 DYNA EXTERN> -1820.80940 -3760.73298 0.00000 -2546.25538 0.00000 DYNA PRESS> 0.00000 -2545.77247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132000 UPDECI: Nonbond update at step 132020 UPDECI: Nonbond update at step 132040 UPDECI: Nonbond update at step 132060 UPDECI: Nonbond update at step 132080 DYNA> 132100 264.20000 -3779.29370 2012.61055 -5791.90425 294.97356 DYNA PROP> 21.37091 -3761.21414 2071.51064 18.07956 1524.75079 DYNA INTERN> 706.37399 951.39496 0.00000 373.10622 295.23362 DYNA EXTERN> -1827.26361 -3733.63044 0.00000 -2557.11899 0.00000 DYNA PRESS> 0.00000 -1016.50053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132100 UPDECI: Nonbond update at step 132120 UPDECI: Nonbond update at step 132140 UPDECI: Nonbond update at step 132160 UPDECI: Nonbond update at step 132180 DYNA> 132200 264.40000 -3779.39083 1977.32490 -5756.71573 289.80200 DYNA PROP> 21.57553 -3761.55116 2036.84115 17.83967 1841.22355 DYNA INTERN> 695.58980 963.79364 0.00000 349.50801 325.60039 DYNA EXTERN> -1818.78642 -3710.19487 0.00000 -2562.22628 0.00000 DYNA PRESS> 0.00000 -1227.48237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 132200 264.40000 -3779.39083 1977.32490 -5756.71573 289.80200 DYNA PROP> 21.57553 -3759.29587 2036.84115 20.09496 1841.22355 DYNA INTERN> 695.58980 963.79364 0.00000 349.50801 325.60039 DYNA EXTERN> -1818.78642 -3710.19487 0.00000 -2562.22628 0.00000 DYNA PRESS> 0.00000 -1227.48237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132200 UPDECI: Nonbond update at step 132220 UPDECI: Nonbond update at step 132240 UPDECI: Nonbond update at step 132260 UPDECI: Nonbond update at step 132280 DYNA> 132300 264.60000 -3779.94921 2041.14676 -5821.09597 299.15590 DYNA PROP> 21.21361 -3760.51753 2099.90373 19.43168 2839.79063 DYNA INTERN> 657.79853 938.03856 0.00000 355.48535 320.65908 DYNA EXTERN> -1806.81858 -3730.24185 0.00000 -2556.01706 0.00000 DYNA PRESS> 0.00000 -1893.19375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132300 UPDECI: Nonbond update at step 132320 UPDECI: Nonbond update at step 132340 UPDECI: Nonbond update at step 132360 UPDECI: Nonbond update at step 132380 DYNA> 132400 264.80000 -3781.39384 2048.86272 -5830.25657 300.28677 DYNA PROP> 21.22348 -3761.25552 2107.21911 20.13832 2185.59343 DYNA INTERN> 652.92486 952.40786 0.00000 362.38981 314.10143 DYNA EXTERN> -1834.67534 -3712.06192 0.00000 -2565.34326 0.00000 DYNA PRESS> 0.00000 -1457.06229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 132400 264.80000 -3781.39384 2048.86272 -5830.25657 300.28677 DYNA PROP> 21.22348 -3764.88200 2107.21911 16.51184 2185.59343 DYNA INTERN> 652.92486 952.40786 0.00000 362.38981 314.10143 DYNA EXTERN> -1834.67534 -3712.06192 0.00000 -2565.34326 0.00000 DYNA PRESS> 0.00000 -1457.06229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132400 UPDECI: Nonbond update at step 132420 UPDECI: Nonbond update at step 132440 UPDECI: Nonbond update at step 132460 UPDECI: Nonbond update at step 132480 DYNA> 132500 265.00000 -3781.15813 1999.14310 -5780.30123 292.99973 DYNA PROP> 21.48717 -3761.81372 2058.42772 19.34441 1896.89148 DYNA INTERN> 682.58245 964.15961 0.00000 367.16906 309.85991 DYNA EXTERN> -1816.33696 -3720.37637 0.00000 -2567.35893 0.00000 DYNA PRESS> 0.00000 -1264.59432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132500 UPDECI: Nonbond update at step 132520 UPDECI: Nonbond update at step 132540 UPDECI: Nonbond update at step 132560 UPDECI: Nonbond update at step 132580 DYNA> 132600 265.20000 -3780.86458 2026.25127 -5807.11585 296.97277 DYNA PROP> 21.67712 -3761.90764 2086.82341 18.95694 2691.76782 DYNA INTERN> 673.65957 955.75902 0.00000 351.36035 309.63456 DYNA EXTERN> -1818.45973 -3702.87376 0.00000 -2576.19586 0.00000 DYNA PRESS> 0.00000 -1794.51188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 132600 265.20000 -3780.86458 2026.25127 -5807.11585 296.97277 DYNA PROP> 21.67712 -3762.21257 2086.82341 18.65201 2691.76782 DYNA INTERN> 673.65957 955.75902 0.00000 351.36035 309.63456 DYNA EXTERN> -1818.45973 -3702.87376 0.00000 -2576.19586 0.00000 DYNA PRESS> 0.00000 -1794.51188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132600 UPDECI: Nonbond update at step 132620 UPDECI: Nonbond update at step 132640 UPDECI: Nonbond update at step 132660 UPDECI: Nonbond update at step 132680 DYNA> 132700 265.40000 -3782.81745 2064.09654 -5846.91400 302.51948 DYNA PROP> 21.20468 -3760.96291 2121.96204 21.85454 2277.68718 DYNA INTERN> 644.24817 909.70046 0.00000 388.66340 323.28365 DYNA EXTERN> -1839.25884 -3695.84018 0.00000 -2577.71064 0.00000 DYNA PRESS> 0.00000 -1518.45812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132700 UPDECI: Nonbond update at step 132720 UPDECI: Nonbond update at step 132740 UPDECI: Nonbond update at step 132760 UPDECI: Nonbond update at step 132780 DYNA> 132800 265.60000 -3782.89259 2078.85585 -5861.74844 304.68264 DYNA PROP> 21.00074 -3760.16621 2135.71587 22.72638 1520.57301 DYNA INTERN> 628.53143 950.85691 0.00000 358.22823 291.65700 DYNA EXTERN> -1814.29180 -3722.88763 0.00000 -2553.84258 0.00000 DYNA PRESS> 0.00000 -1013.71534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 132800 265.60000 -3782.89259 2078.85585 -5861.74844 304.68264 DYNA PROP> 21.00074 -3766.47730 2135.71587 16.41529 1520.57301 DYNA INTERN> 628.53143 950.85691 0.00000 358.22823 291.65700 DYNA EXTERN> -1814.29180 -3722.88763 0.00000 -2553.84258 0.00000 DYNA PRESS> 0.00000 -1013.71534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132800 UPDECI: Nonbond update at step 132820 UPDECI: Nonbond update at step 132840 UPDECI: Nonbond update at step 132860 UPDECI: Nonbond update at step 132880 DYNA> 132900 265.80000 -3776.91071 1968.54272 -5745.45343 288.51486 DYNA PROP> 21.80035 -3758.65731 2029.43145 18.25340 2638.67771 DYNA INTERN> 711.64764 947.55852 0.00000 390.00674 305.45760 DYNA EXTERN> -1855.63379 -3707.77501 0.00000 -2536.71513 0.00000 DYNA PRESS> 0.00000 -1759.11847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 132900 UPDECI: Nonbond update at step 132920 UPDECI: Nonbond update at step 132940 UPDECI: Nonbond update at step 132960 UPDECI: Nonbond update at step 132980 DYNA> 133000 266.00000 -3778.42176 2082.63540 -5861.05716 305.23658 DYNA PROP> 21.43390 -3758.29700 2141.48644 20.12475 1561.91317 DYNA INTERN> 647.15621 943.85985 0.00000 352.38744 309.23400 DYNA EXTERN> -1883.21898 -3694.87674 0.00000 -2535.59893 0.00000 DYNA PRESS> 0.00000 -1041.27544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 266.00000 -3780.38766 2031.45673 -5811.84439 297.73570 AVER PROP> 21.40143 -3760.74454 2090.38911 19.64311 2118.07581 AVER INTERN> 675.62052 942.27749 0.00000 364.18919 307.39890 AVER EXTERN> -1829.52721 -3712.42166 0.00000 -2559.38162 0.00000 AVER PRESS> 0.00000 -1412.05054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 266.00000 1.49969 23.79629 24.53161 3.48765 FLUC PROP> 0.24038 1.02299 23.05247 1.22414 724.78670 FLUC INTERN> 18.11659 21.18489 0.00000 14.20909 11.13848 FLUC EXTERN> 21.41753 16.55020 0.00000 13.60678 0.00000 FLUC PRESS> 0.00000 483.19113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80243764E-03 1.80243764E-03 E AT STEP 0 : -3761.6467 -3761.6467 CORR. COEFFICIENT : 0.50862441 0.50862441 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 133000 266.00000 -3778.42176 2082.63540 -5861.05716 305.23658 DYNA PROP> 21.43390 -3755.26134 2141.48644 23.16041 1561.91317 DYNA INTERN> 647.15621 943.85985 0.00000 352.38744 309.23400 DYNA EXTERN> -1883.21898 -3694.87674 0.00000 -2535.59893 0.00000 DYNA PRESS> 0.00000 -1041.27544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133000 UPDECI: Nonbond update at step 133020 UPDECI: Nonbond update at step 133040 UPDECI: Nonbond update at step 133060 UPDECI: Nonbond update at step 133080 DYNA> 133100 266.20000 -3779.14913 2057.58961 -5836.73874 301.56581 DYNA PROP> 21.65641 -3759.86049 2117.15442 19.28865 2443.96535 DYNA INTERN> 710.95704 896.81661 0.00000 359.14892 287.78746 DYNA EXTERN> -1828.41093 -3715.48864 0.00000 -2547.54920 0.00000 DYNA PRESS> 0.00000 -1629.31023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133100 UPDECI: Nonbond update at step 133120 UPDECI: Nonbond update at step 133140 UPDECI: Nonbond update at step 133160 UPDECI: Nonbond update at step 133180 DYNA> 133200 266.40000 -3781.64004 2032.47427 -5814.11431 297.88483 DYNA PROP> 21.12816 -3759.80734 2089.79017 21.83270 1992.38798 DYNA INTERN> 671.73257 911.72794 0.00000 400.96439 320.35382 DYNA EXTERN> -1827.34842 -3733.14099 0.00000 -2558.40362 0.00000 DYNA PRESS> 0.00000 -1328.25865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 133200 266.40000 -3781.64004 2032.47427 -5814.11431 297.88483 DYNA PROP> 21.12816 -3762.98920 2089.79017 18.65084 1992.38798 DYNA INTERN> 671.73257 911.72794 0.00000 400.96439 320.35382 DYNA EXTERN> -1827.34842 -3733.14099 0.00000 -2558.40362 0.00000 DYNA PRESS> 0.00000 -1328.25865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133200 UPDECI: Nonbond update at step 133220 UPDECI: Nonbond update at step 133240 UPDECI: Nonbond update at step 133260 UPDECI: Nonbond update at step 133280 DYNA> 133300 266.60000 -3779.49015 2037.44375 -5816.93390 298.61317 DYNA PROP> 21.51381 -3760.32680 2096.88209 19.16335 1183.41013 DYNA INTERN> 675.79599 956.50417 0.00000 377.25610 305.56294 DYNA EXTERN> -1859.10936 -3710.18499 0.00000 -2562.75876 0.00000 DYNA PRESS> 0.00000 -788.94009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133300 UPDECI: Nonbond update at step 133320 UPDECI: Nonbond update at step 133340 UPDECI: Nonbond update at step 133360 UPDECI: Nonbond update at step 133380 DYNA> 133400 266.80000 -3777.96445 2032.85214 -5810.81659 297.94022 DYNA PROP> 21.69695 -3759.56366 2093.20372 18.40079 2167.29638 DYNA INTERN> 688.32480 930.05520 0.00000 393.34316 308.57504 DYNA EXTERN> -1850.23486 -3721.62993 0.00000 -2559.24999 0.00000 DYNA PRESS> 0.00000 -1444.86425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 133400 266.80000 -3777.96445 2032.85214 -5810.81659 297.94022 DYNA PROP> 21.69695 -3757.53369 2093.20372 20.43075 2167.29638 DYNA INTERN> 688.32480 930.05520 0.00000 393.34316 308.57504 DYNA EXTERN> -1850.23486 -3721.62993 0.00000 -2559.24999 0.00000 DYNA PRESS> 0.00000 -1444.86425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133400 UPDECI: Nonbond update at step 133420 UPDECI: Nonbond update at step 133440 UPDECI: Nonbond update at step 133460 UPDECI: Nonbond update at step 133480 DYNA> 133500 267.00000 -3777.25562 2064.78460 -5842.04022 302.62032 DYNA PROP> 21.47441 -3758.44948 2124.41298 18.80614 2194.08152 DYNA INTERN> 691.36086 927.23482 0.00000 364.06237 307.67984 DYNA EXTERN> -1862.73930 -3723.73094 0.00000 -2545.90788 0.00000 DYNA PRESS> 0.00000 -1462.72101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133500 UPDECI: Nonbond update at step 133520 UPDECI: Nonbond update at step 133540 UPDECI: Nonbond update at step 133560 UPDECI: Nonbond update at step 133580 DYNA> 133600 267.20000 -3777.54168 2023.41385 -5800.95553 296.55691 DYNA PROP> 21.25735 -3757.46288 2082.80542 20.07880 2641.02776 DYNA INTERN> 653.37969 985.72500 0.00000 374.05776 317.82772 DYNA EXTERN> -1858.37311 -3733.00677 0.00000 -2540.56581 0.00000 DYNA PRESS> 0.00000 -1760.68518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 133600 267.20000 -3777.54168 2023.41385 -5800.95553 296.55691 DYNA PROP> 21.25735 -3755.27090 2082.80542 22.27078 2641.02776 DYNA INTERN> 653.37969 985.72500 0.00000 374.05776 317.82772 DYNA EXTERN> -1858.37311 -3733.00677 0.00000 -2540.56581 0.00000 DYNA PRESS> 0.00000 -1760.68518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133600 UPDECI: Nonbond update at step 133620 UPDECI: Nonbond update at step 133640 UPDECI: Nonbond update at step 133660 UPDECI: Nonbond update at step 133680 DYNA> 133700 267.40000 -3777.78920 2041.28526 -5819.07446 299.17620 DYNA PROP> 21.21568 -3757.46637 2100.09444 20.32283 2069.90899 DYNA INTERN> 643.40179 960.60357 0.00000 363.15233 315.73178 DYNA EXTERN> -1831.23085 -3734.96406 0.00000 -2535.76902 0.00000 DYNA PRESS> 0.00000 -1379.93933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133700 UPDECI: Nonbond update at step 133720 UPDECI: Nonbond update at step 133740 UPDECI: Nonbond update at step 133760 UPDECI: Nonbond update at step 133780 DYNA> 133800 267.60000 -3777.75146 2042.57622 -5820.32768 299.36540 DYNA PROP> 21.45835 -3757.39774 2101.74106 20.35373 2548.29735 DYNA INTERN> 661.31144 940.49480 0.00000 387.25061 301.48406 DYNA EXTERN> -1837.65496 -3742.45935 0.00000 -2530.75428 0.00000 DYNA PRESS> 0.00000 -1698.86490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 133800 267.60000 -3777.75146 2042.57622 -5820.32768 299.36540 DYNA PROP> 21.45835 -3764.63322 2101.74106 13.11824 2548.29735 DYNA INTERN> 661.31144 940.49480 0.00000 387.25061 301.48406 DYNA EXTERN> -1837.65496 -3742.45935 0.00000 -2530.75428 0.00000 DYNA PRESS> 0.00000 -1698.86490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133800 UPDECI: Nonbond update at step 133820 UPDECI: Nonbond update at step 133840 UPDECI: Nonbond update at step 133860 UPDECI: Nonbond update at step 133880 DYNA> 133900 267.80000 -3775.64635 2031.88162 -5807.52797 297.79797 DYNA PROP> 21.89347 -3758.40069 2093.14723 17.24567 2636.50639 DYNA INTERN> 693.99868 965.43911 0.00000 377.83991 299.64901 DYNA EXTERN> -1873.01318 -3733.00717 0.00000 -2538.43433 0.00000 DYNA PRESS> 0.00000 -1757.67092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 133900 UPDECI: Nonbond update at step 133920 UPDECI: Nonbond update at step 133940 UPDECI: Nonbond update at step 133960 UPDECI: Nonbond update at step 133980 DYNA> 134000 268.00000 -3778.95895 2043.20708 -5822.16603 299.45786 DYNA PROP> 21.35262 -3758.30691 2101.84287 20.65204 1254.30423 DYNA INTERN> 675.93515 929.96893 0.00000 376.66610 319.40084 DYNA EXTERN> -1817.85961 -3770.03290 0.00000 -2536.24456 0.00000 DYNA PRESS> 0.00000 -836.20282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 268.00000 -3778.46714 2034.65218 -5813.11932 298.20403 AVER PROP> 21.45325 -3758.69302 2093.97528 19.77412 2151.81926 AVER INTERN> 678.31996 942.01304 0.00000 374.99763 310.36445 AVER EXTERN> -1849.39184 -3724.30126 0.00000 -2545.12131 0.00000 AVER PRESS> 0.00000 -1434.54617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 268.00000 1.69315 23.39961 24.34751 3.42951 FLUC PROP> 0.26754 1.14883 22.54716 1.40320 652.87111 FLUC INTERN> 18.21009 18.67997 0.00000 13.21559 12.23743 FLUC EXTERN> 17.03037 18.19406 0.00000 10.31337 0.00000 FLUC PRESS> 0.00000 435.24741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.68962237E-03 2.68962237E-03 E AT STEP 0 : -3760.0392 -3760.0392 CORR. COEFFICIENT : 0.67584394 0.67584394 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 134000 268.00000 -3778.95895 2043.20708 -5822.16603 299.45786 DYNA PROP> 21.35262 -3757.35329 2101.84287 21.60566 1254.30423 DYNA INTERN> 675.93515 929.96893 0.00000 376.66610 319.40084 DYNA EXTERN> -1817.85961 -3770.03290 0.00000 -2536.24456 0.00000 DYNA PRESS> 0.00000 -836.20282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134000 UPDECI: Nonbond update at step 134020 UPDECI: Nonbond update at step 134040 UPDECI: Nonbond update at step 134060 UPDECI: Nonbond update at step 134080 DYNA> 134100 268.20000 -3777.67604 2033.52951 -5811.20555 298.03949 DYNA PROP> 21.32152 -3758.34878 2093.23224 19.32726 1812.01132 DYNA INTERN> 654.73556 954.57620 0.00000 371.53076 309.63572 DYNA EXTERN> -1852.54981 -3705.99002 0.00000 -2543.14395 0.00000 DYNA PRESS> 0.00000 -1208.00754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134100 UPDECI: Nonbond update at step 134120 UPDECI: Nonbond update at step 134140 UPDECI: Nonbond update at step 134160 UPDECI: Nonbond update at step 134180 DYNA> 134200 268.40000 -3776.84328 2019.23992 -5796.08320 295.94517 DYNA PROP> 21.48248 -3757.64218 2078.83644 19.20110 1652.59942 DYNA INTERN> 668.50602 963.62300 0.00000 388.66856 312.36244 DYNA EXTERN> -1887.76077 -3708.54391 0.00000 -2532.93853 0.00000 DYNA PRESS> 0.00000 -1101.73295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 134200 268.40000 -3776.84328 2019.23992 -5796.08320 295.94517 DYNA PROP> 21.48248 -3763.57703 2078.83644 13.26625 1652.59942 DYNA INTERN> 668.50602 963.62300 0.00000 388.66856 312.36244 DYNA EXTERN> -1887.76077 -3708.54391 0.00000 -2532.93853 0.00000 DYNA PRESS> 0.00000 -1101.73295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134200 UPDECI: Nonbond update at step 134220 UPDECI: Nonbond update at step 134240 UPDECI: Nonbond update at step 134260 UPDECI: Nonbond update at step 134280 DYNA> 134300 268.60000 -3776.20437 2055.69187 -5831.89625 301.28767 DYNA PROP> 21.86863 -3757.33663 2116.54932 18.86775 2094.72804 DYNA INTERN> 703.74703 927.05997 0.00000 354.68146 298.13929 DYNA EXTERN> -1868.21145 -3723.48185 0.00000 -2523.83069 0.00000 DYNA PRESS> 0.00000 -1396.48536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134300 UPDECI: Nonbond update at step 134320 UPDECI: Nonbond update at step 134340 UPDECI: Nonbond update at step 134360 UPDECI: Nonbond update at step 134380 DYNA> 134400 268.80000 -3775.52057 2002.37877 -5777.89934 293.47396 DYNA PROP> 21.72504 -3756.19373 2062.82038 19.32684 1513.61309 DYNA INTERN> 692.34263 951.17817 0.00000 380.46918 291.77969 DYNA EXTERN> -1870.29651 -3715.03416 0.00000 -2508.33834 0.00000 DYNA PRESS> 0.00000 -1009.07539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 134400 268.80000 -3775.52057 2002.37877 -5777.89934 293.47396 DYNA PROP> 21.72504 -3752.96052 2062.82038 22.56006 1513.61309 DYNA INTERN> 692.34263 951.17817 0.00000 380.46918 291.77969 DYNA EXTERN> -1870.29651 -3715.03416 0.00000 -2508.33834 0.00000 DYNA PRESS> 0.00000 -1009.07539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134400 UPDECI: Nonbond update at step 134420 UPDECI: Nonbond update at step 134440 UPDECI: Nonbond update at step 134460 UPDECI: Nonbond update at step 134480 DYNA> 134500 269.00000 -3777.50855 2034.29893 -5811.80748 298.15226 DYNA PROP> 21.50101 -3757.27233 2094.02605 20.23623 1220.16397 DYNA INTERN> 692.44892 943.98914 0.00000 348.51008 295.15167 DYNA EXTERN> -1863.85703 -3697.39315 0.00000 -2530.65712 0.00000 DYNA PRESS> 0.00000 -813.44264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134500 UPDECI: Nonbond update at step 134520 UPDECI: Nonbond update at step 134540 UPDECI: Nonbond update at step 134560 UPDECI: Nonbond update at step 134580 DYNA> 134600 269.20000 -3777.40330 2005.49505 -5782.89835 293.93069 DYNA PROP> 21.51793 -3757.23306 2064.87655 20.17024 1298.75845 DYNA INTERN> 672.80855 952.83102 0.00000 369.85221 323.40425 DYNA EXTERN> -1868.09784 -3699.14333 0.00000 -2534.55321 0.00000 DYNA PRESS> 0.00000 -865.83896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 134600 269.20000 -3777.40330 2005.49505 -5782.89835 293.93069 DYNA PROP> 21.51793 -3755.64567 2064.87655 21.75762 1298.75845 DYNA INTERN> 672.80855 952.83102 0.00000 369.85221 323.40425 DYNA EXTERN> -1868.09784 -3699.14333 0.00000 -2534.55321 0.00000 DYNA PRESS> 0.00000 -865.83896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134600 UPDECI: Nonbond update at step 134620 UPDECI: Nonbond update at step 134640 UPDECI: Nonbond update at step 134660 UPDECI: Nonbond update at step 134680 DYNA> 134700 269.40000 -3777.01636 2031.88523 -5808.90158 297.79850 DYNA PROP> 21.57013 -3757.10185 2091.54303 19.91450 2738.96283 DYNA INTERN> 684.19530 921.01582 0.00000 361.59542 310.89379 DYNA EXTERN> -1849.80587 -3696.07445 0.00000 -2540.72160 0.00000 DYNA PRESS> 0.00000 -1825.97522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134700 UPDECI: Nonbond update at step 134720 UPDECI: Nonbond update at step 134740 UPDECI: Nonbond update at step 134760 UPDECI: Nonbond update at step 134780 DYNA> 134800 269.60000 -3778.11971 2025.04437 -5803.16408 296.79589 DYNA PROP> 21.60134 -3758.16913 2084.90942 19.95058 2554.79513 DYNA INTERN> 697.29660 921.00465 0.00000 361.81222 313.69964 DYNA EXTERN> -1826.13910 -3717.35891 0.00000 -2553.47919 0.00000 DYNA PRESS> 0.00000 -1703.19675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 134800 269.60000 -3778.11971 2025.04437 -5803.16408 296.79589 DYNA PROP> 21.60134 -3754.13771 2084.90942 23.98200 2554.79513 DYNA INTERN> 697.29660 921.00465 0.00000 361.81222 313.69964 DYNA EXTERN> -1826.13910 -3717.35891 0.00000 -2553.47919 0.00000 DYNA PRESS> 0.00000 -1703.19675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134800 UPDECI: Nonbond update at step 134820 UPDECI: Nonbond update at step 134840 UPDECI: Nonbond update at step 134860 UPDECI: Nonbond update at step 134880 DYNA> 134900 269.80000 -3779.45414 2026.22962 -5805.68376 296.96960 DYNA PROP> 21.32473 -3757.95358 2084.40828 21.50056 2989.79164 DYNA INTERN> 702.90612 969.48098 0.00000 365.26506 289.14423 DYNA EXTERN> -1873.38193 -3697.87060 0.00000 -2561.22763 0.00000 DYNA PRESS> 0.00000 -1993.19442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 134900 UPDECI: Nonbond update at step 134920 UPDECI: Nonbond update at step 134940 UPDECI: Nonbond update at step 134960 UPDECI: Nonbond update at step 134980 DYNA> 135000 270.00000 -3777.95154 2069.98954 -5847.94109 303.38317 DYNA PROP> 21.36817 -3756.81305 2128.67624 21.13849 1485.88606 DYNA INTERN> 665.95557 929.60504 0.00000 371.87265 295.09535 DYNA EXTERN> -1849.86967 -3721.59896 0.00000 -2539.00107 0.00000 DYNA PRESS> 0.00000 -990.59071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 270.00000 -3777.39789 2032.90099 -5810.29889 297.94738 AVER PROP> 21.54828 -3757.52368 2092.52466 19.87421 2018.93897 AVER INTERN> 680.63054 938.72613 0.00000 367.90318 308.05751 AVER EXTERN> -1856.08018 -3714.51439 0.00000 -2535.02169 0.00000 AVER PRESS> 0.00000 -1345.95931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 270.00000 1.29926 25.55120 26.21830 3.74485 FLUC PROP> 0.22189 0.62512 24.88969 1.26711 844.43215 FLUC INTERN> 18.03724 20.76253 0.00000 11.45321 12.39205 FLUC EXTERN> 22.18761 18.83805 0.00000 13.36028 0.00000 FLUC PRESS> 0.00000 562.95477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.69772247E-05 6.69772247E-05 E AT STEP 0 : -3757.5572 -3757.5572 CORR. COEFFICIENT : 3.09295866E-02 3.09295866E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 135000 270.00000 -3777.95154 2069.98954 -5847.94109 303.38317 DYNA PROP> 21.36817 -3756.30248 2128.67624 21.64906 1485.88606 DYNA INTERN> 665.95557 929.60504 0.00000 371.87265 295.09535 DYNA EXTERN> -1849.86967 -3721.59896 0.00000 -2539.00107 0.00000 DYNA PRESS> 0.00000 -990.59071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135000 UPDECI: Nonbond update at step 135020 UPDECI: Nonbond update at step 135040 UPDECI: Nonbond update at step 135060 UPDECI: Nonbond update at step 135080 DYNA> 135100 270.20000 -3776.63216 2026.05017 -5802.68234 296.94330 DYNA PROP> 21.50185 -3756.84461 2085.36914 19.78755 1810.25763 DYNA INTERN> 687.86975 939.06491 0.00000 371.92529 295.42331 DYNA EXTERN> -1863.52545 -3688.89525 0.00000 -2544.54490 0.00000 DYNA PRESS> 0.00000 -1206.83842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135100 UPDECI: Nonbond update at step 135120 UPDECI: Nonbond update at step 135140 UPDECI: Nonbond update at step 135160 UPDECI: Nonbond update at step 135180 DYNA> 135200 270.40000 -3775.31855 2036.11407 -5811.43262 298.41829 DYNA PROP> 21.76498 -3757.30347 2097.16865 18.01508 207.94125 DYNA INTERN> 658.82960 947.76987 0.00000 348.34249 298.79195 DYNA EXTERN> -1825.72190 -3705.15589 0.00000 -2534.28874 0.00000 DYNA PRESS> 0.00000 -138.62750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 135200 270.40000 -3775.31855 2036.11407 -5811.43262 298.41829 DYNA PROP> 21.76498 -3756.25655 2097.16865 19.06200 207.94125 DYNA INTERN> 658.82960 947.76987 0.00000 348.34249 298.79195 DYNA EXTERN> -1825.72190 -3705.15589 0.00000 -2534.28874 0.00000 DYNA PRESS> 0.00000 -138.62750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135200 UPDECI: Nonbond update at step 135220 UPDECI: Nonbond update at step 135240 UPDECI: Nonbond update at step 135260 UPDECI: Nonbond update at step 135280 DYNA> 135300 270.60000 -3779.51540 2061.51064 -5841.02603 302.14048 DYNA PROP> 21.10977 -3756.80376 2118.38999 22.71164 1986.09401 DYNA INTERN> 642.95366 948.44854 0.00000 353.82528 314.17064 DYNA EXTERN> -1831.96847 -3729.97907 0.00000 -2538.47660 0.00000 DYNA PRESS> 0.00000 -1324.06267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135300 UPDECI: Nonbond update at step 135320 UPDECI: Nonbond update at step 135340 UPDECI: Nonbond update at step 135360 UPDECI: Nonbond update at step 135380 DYNA> 135400 270.80000 -3776.43674 2003.15202 -5779.58877 293.58729 DYNA PROP> 21.34940 -3757.67295 2063.50035 18.76380 1602.19698 DYNA INTERN> 649.18478 958.09675 0.00000 360.80608 298.93852 DYNA EXTERN> -1806.88080 -3692.06292 0.00000 -2547.67118 0.00000 DYNA PRESS> 0.00000 -1068.13132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 135400 270.80000 -3776.43674 2003.15202 -5779.58877 293.58729 DYNA PROP> 21.34940 -3757.86976 2063.50035 18.56698 1602.19698 DYNA INTERN> 649.18478 958.09675 0.00000 360.80608 298.93852 DYNA EXTERN> -1806.88080 -3692.06292 0.00000 -2547.67118 0.00000 DYNA PRESS> 0.00000 -1068.13132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135400 UPDECI: Nonbond update at step 135420 UPDECI: Nonbond update at step 135440 UPDECI: Nonbond update at step 135460 UPDECI: Nonbond update at step 135480 DYNA> 135500 271.00000 -3778.93218 2035.28412 -5814.21630 298.29665 DYNA PROP> 21.39359 -3757.82370 2093.63890 21.10847 2364.49881 DYNA INTERN> 684.04296 961.62011 0.00000 360.40858 275.38309 DYNA EXTERN> -1812.52013 -3725.62950 0.00000 -2557.52141 0.00000 DYNA PRESS> 0.00000 -1576.33254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135500 UPDECI: Nonbond update at step 135520 UPDECI: Nonbond update at step 135540 UPDECI: Nonbond update at step 135560 UPDECI: Nonbond update at step 135580 DYNA> 135600 271.20000 -3776.90570 2031.56810 -5808.47381 297.75202 DYNA PROP> 21.61144 -3758.40720 2091.92058 18.49851 2745.46210 DYNA INTERN> 685.39108 924.67171 0.00000 378.10392 290.93452 DYNA EXTERN> -1805.64641 -3733.28670 0.00000 -2548.64192 0.00000 DYNA PRESS> 0.00000 -1830.30807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 135600 271.20000 -3776.90570 2031.56810 -5808.47381 297.75202 DYNA PROP> 21.61144 -3758.73375 2091.92058 18.17196 2745.46210 DYNA INTERN> 685.39108 924.67171 0.00000 378.10392 290.93452 DYNA EXTERN> -1805.64641 -3733.28670 0.00000 -2548.64192 0.00000 DYNA PRESS> 0.00000 -1830.30807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135600 UPDECI: Nonbond update at step 135620 UPDECI: Nonbond update at step 135640 UPDECI: Nonbond update at step 135660 UPDECI: Nonbond update at step 135680 DYNA> 135700 271.40000 -3777.81629 1995.40888 -5773.22517 292.45243 DYNA PROP> 21.33954 -3758.29170 2054.55273 19.52459 775.05662 DYNA INTERN> 662.05614 949.32351 0.00000 389.59161 332.35758 DYNA EXTERN> -1842.22988 -3721.19100 0.00000 -2543.13313 0.00000 DYNA PRESS> 0.00000 -516.70442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135700 UPDECI: Nonbond update at step 135720 UPDECI: Nonbond update at step 135740 UPDECI: Nonbond update at step 135760 UPDECI: Nonbond update at step 135780 DYNA> 135800 271.60000 -3778.32016 2018.36103 -5796.68119 295.81636 DYNA PROP> 21.37627 -3757.59160 2076.84305 20.72856 1945.57403 DYNA INTERN> 660.43112 963.87398 0.00000 373.37869 292.72251 DYNA EXTERN> -1818.61642 -3724.30156 0.00000 -2544.16952 0.00000 DYNA PRESS> 0.00000 -1297.04935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 135800 271.60000 -3778.32016 2018.36103 -5796.68119 295.81636 DYNA PROP> 21.37627 -3752.82764 2076.84305 25.49252 1945.57403 DYNA INTERN> 660.43112 963.87398 0.00000 373.37869 292.72251 DYNA EXTERN> -1818.61642 -3724.30156 0.00000 -2544.16952 0.00000 DYNA PRESS> 0.00000 -1297.04935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135800 UPDECI: Nonbond update at step 135820 UPDECI: Nonbond update at step 135840 UPDECI: Nonbond update at step 135860 UPDECI: Nonbond update at step 135880 DYNA> 135900 271.80000 -3777.03198 2021.93161 -5798.96359 296.33967 DYNA PROP> 21.56539 -3758.11323 2081.94074 18.91874 1093.58480 DYNA INTERN> 684.77008 948.73434 0.00000 360.25493 309.68528 DYNA EXTERN> -1819.35879 -3725.17659 0.00000 -2557.87284 0.00000 DYNA PRESS> 0.00000 -729.05653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 135900 UPDECI: Nonbond update at step 135920 UPDECI: Nonbond update at step 135940 UPDECI: Nonbond update at step 135960 UPDECI: Nonbond update at step 135980 DYNA> 136000 272.00000 -3778.35852 2024.40333 -5802.76185 296.70194 DYNA PROP> 21.42766 -3758.15205 2083.97746 20.20647 2953.44676 DYNA INTERN> 686.07775 952.76615 0.00000 367.55740 310.01463 DYNA EXTERN> -1819.54526 -3729.27784 0.00000 -2570.35468 0.00000 DYNA PRESS> 0.00000 -1968.96451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 272.00000 -3777.35460 2028.12487 -5805.47947 297.24737 AVER PROP> 21.47607 -3757.55747 2087.51678 19.79713 2107.87739 AVER INTERN> 677.76976 941.72954 0.00000 369.22701 307.16759 AVER EXTERN> -1838.77300 -3714.52567 0.00000 -2548.07471 0.00000 AVER PRESS> 0.00000 -1405.25159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 272.00000 1.25659 23.98868 24.67420 3.51584 FLUC PROP> 0.23065 0.55433 23.27750 1.25205 834.17058 FLUC INTERN> 18.79703 22.20570 0.00000 12.22706 12.38986 FLUC EXTERN> 21.49655 18.58471 0.00000 8.63075 0.00000 FLUC PRESS> 0.00000 556.11372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.45886525E-03 -1.45886525E-03 E AT STEP 0 : -3756.8273 -3756.8273 CORR. COEFFICIENT : -0.75972007 -0.75972007 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 136000 272.00000 -3778.35852 2024.40333 -5802.76185 296.70194 DYNA PROP> 21.42766 -3756.46409 2083.97746 21.89443 2953.44676 DYNA INTERN> 686.07775 952.76615 0.00000 367.55740 310.01463 DYNA EXTERN> -1819.54526 -3729.27784 0.00000 -2570.35468 0.00000 DYNA PRESS> 0.00000 -1968.96451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136000 UPDECI: Nonbond update at step 136020 UPDECI: Nonbond update at step 136040 UPDECI: Nonbond update at step 136060 UPDECI: Nonbond update at step 136080 DYNA> 136100 272.20000 -3775.57035 2007.82559 -5783.39594 294.27226 DYNA PROP> 21.63292 -3757.26937 2068.97814 18.30098 2710.85312 DYNA INTERN> 672.36674 978.84258 0.00000 355.38542 306.45345 DYNA EXTERN> -1823.59452 -3718.56492 0.00000 -2554.28469 0.00000 DYNA PRESS> 0.00000 -1807.23541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136100 UPDECI: Nonbond update at step 136120 UPDECI: Nonbond update at step 136140 UPDECI: Nonbond update at step 136160 UPDECI: Nonbond update at step 136180 DYNA> 136200 272.40000 -3775.33085 2020.64187 -5795.97272 296.15065 DYNA PROP> 21.61796 -3756.05101 2081.13799 19.27984 1127.56738 DYNA INTERN> 674.66511 921.46668 0.00000 347.02515 327.97523 DYNA EXTERN> -1806.40879 -3731.92999 0.00000 -2528.76611 0.00000 DYNA PRESS> 0.00000 -751.71158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 136200 272.40000 -3775.33085 2020.64187 -5795.97272 296.15065 DYNA PROP> 21.61796 -3758.67079 2081.13799 16.66006 1127.56738 DYNA INTERN> 674.66511 921.46668 0.00000 347.02515 327.97523 DYNA EXTERN> -1806.40879 -3731.92999 0.00000 -2528.76611 0.00000 DYNA PRESS> 0.00000 -751.71158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136200 UPDECI: Nonbond update at step 136220 UPDECI: Nonbond update at step 136240 UPDECI: Nonbond update at step 136260 UPDECI: Nonbond update at step 136280 DYNA> 136300 272.60000 -3774.38166 1984.90194 -5759.28360 290.91251 DYNA PROP> 21.73064 -3755.97028 2045.64367 18.41138 2464.22738 DYNA INTERN> 706.34800 964.59575 0.00000 351.35001 300.69738 DYNA EXTERN> -1844.84096 -3705.50818 0.00000 -2531.92560 0.00000 DYNA PRESS> 0.00000 -1642.81825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136300 UPDECI: Nonbond update at step 136320 UPDECI: Nonbond update at step 136340 UPDECI: Nonbond update at step 136360 UPDECI: Nonbond update at step 136380 DYNA> 136400 272.80000 -3775.57202 2065.43996 -5841.01198 302.71637 DYNA PROP> 21.37774 -3755.66355 2124.46337 19.90846 1588.39286 DYNA INTERN> 662.47814 931.30174 0.00000 353.52760 315.07582 DYNA EXTERN> -1845.35663 -3723.48985 0.00000 -2534.54880 0.00000 DYNA PRESS> 0.00000 -1058.92857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 136400 272.80000 -3775.57202 2065.43996 -5841.01198 302.71637 DYNA PROP> 21.37774 -3753.80538 2124.46337 21.76663 1588.39286 DYNA INTERN> 662.47814 931.30174 0.00000 353.52760 315.07582 DYNA EXTERN> -1845.35663 -3723.48985 0.00000 -2534.54880 0.00000 DYNA PRESS> 0.00000 -1058.92857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136400 UPDECI: Nonbond update at step 136420 UPDECI: Nonbond update at step 136440 UPDECI: Nonbond update at step 136460 UPDECI: Nonbond update at step 136480 DYNA> 136500 273.00000 -3776.47341 2039.45215 -5815.92556 298.90753 DYNA PROP> 21.18948 -3755.59061 2097.47648 20.88280 2519.39363 DYNA INTERN> 671.33391 916.44925 0.00000 367.22459 321.64026 DYNA EXTERN> -1831.05316 -3715.58765 0.00000 -2545.93275 0.00000 DYNA PRESS> 0.00000 -1679.59575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136500 UPDECI: Nonbond update at step 136520 UPDECI: Nonbond update at step 136540 UPDECI: Nonbond update at step 136560 UPDECI: Nonbond update at step 136580 DYNA> 136600 273.20000 -3776.40562 2059.42908 -5835.83470 301.83540 DYNA PROP> 21.08124 -3755.96601 2116.84114 20.43961 1981.29358 DYNA INTERN> 631.98591 941.66464 0.00000 392.26194 304.96800 DYNA EXTERN> -1859.17911 -3689.87894 0.00000 -2557.65714 0.00000 DYNA PRESS> 0.00000 -1320.86238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 136600 273.20000 -3776.40562 2059.42908 -5835.83470 301.83540 DYNA PROP> 21.08124 -3756.77493 2116.84114 19.63069 1981.29358 DYNA INTERN> 631.98591 941.66464 0.00000 392.26194 304.96800 DYNA EXTERN> -1859.17911 -3689.87894 0.00000 -2557.65714 0.00000 DYNA PRESS> 0.00000 -1320.86238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136600 UPDECI: Nonbond update at step 136620 UPDECI: Nonbond update at step 136640 UPDECI: Nonbond update at step 136660 UPDECI: Nonbond update at step 136680 DYNA> 136700 273.40000 -3776.51419 2019.41221 -5795.92640 295.97042 DYNA PROP> 20.92739 -3756.50984 2077.87542 20.00435 1519.72692 DYNA INTERN> 636.17603 977.77878 0.00000 369.92817 331.18896 DYNA EXTERN> -1853.95437 -3694.63020 0.00000 -2562.41377 0.00000 DYNA PRESS> 0.00000 -1013.15128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136700 UPDECI: Nonbond update at step 136720 UPDECI: Nonbond update at step 136740 UPDECI: Nonbond update at step 136760 UPDECI: Nonbond update at step 136780 DYNA> 136800 273.60000 -3775.91147 2020.17855 -5796.09002 296.08274 DYNA PROP> 21.38640 -3756.24545 2079.76104 19.66602 1541.88120 DYNA INTERN> 681.50632 943.99713 0.00000 382.40785 296.62874 DYNA EXTERN> -1836.88402 -3718.17333 0.00000 -2545.57271 0.00000 DYNA PRESS> 0.00000 -1027.92080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 136800 273.60000 -3775.91147 2020.17855 -5796.09002 296.08274 DYNA PROP> 21.38640 -3756.20384 2079.76104 19.70763 1541.88120 DYNA INTERN> 681.50632 943.99713 0.00000 382.40785 296.62874 DYNA EXTERN> -1836.88402 -3718.17333 0.00000 -2545.57271 0.00000 DYNA PRESS> 0.00000 -1027.92080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136800 UPDECI: Nonbond update at step 136820 UPDECI: Nonbond update at step 136840 UPDECI: Nonbond update at step 136860 UPDECI: Nonbond update at step 136880 DYNA> 136900 273.80000 -3774.43386 2007.98250 -5782.41636 294.29525 DYNA PROP> 21.68238 -3755.44310 2068.34748 18.99076 2238.85081 DYNA INTERN> 706.36252 961.94576 0.00000 357.76719 296.08780 DYNA EXTERN> -1847.99698 -3713.37849 0.00000 -2543.20415 0.00000 DYNA PRESS> 0.00000 -1492.56721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 136900 UPDECI: Nonbond update at step 136920 UPDECI: Nonbond update at step 136940 UPDECI: Nonbond update at step 136960 UPDECI: Nonbond update at step 136980 DYNA> 137000 274.00000 -3776.40957 2026.12005 -5802.52962 296.95354 DYNA PROP> 21.20640 -3754.85971 2083.99287 21.54986 1340.86881 DYNA INTERN> 684.20997 900.08127 0.00000 380.37000 281.22535 DYNA EXTERN> -1833.24574 -3688.58286 0.00000 -2526.58761 0.00000 DYNA PRESS> 0.00000 -893.91254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 274.00000 -3775.85062 2025.61405 -5801.46467 296.87938 AVER PROP> 21.40914 -3756.06528 2084.97886 19.78534 2163.00880 AVER INTERN> 675.29201 948.58286 0.00000 366.44302 307.30641 AVER EXTERN> -1842.46628 -3711.41300 0.00000 -2545.20969 0.00000 AVER PRESS> 0.00000 -1442.00587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 274.00000 1.30861 23.94269 24.70244 3.50910 FLUC PROP> 0.22699 0.69668 23.20807 1.20296 744.58112 FLUC INTERN> 18.21347 19.64838 0.00000 11.68328 11.78283 FLUC EXTERN> 18.87391 18.43667 0.00000 11.31000 0.00000 FLUC PRESS> 0.00000 496.38741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.34680483E-03 1.34680483E-03 E AT STEP 0 : -3756.7394 -3756.7394 CORR. COEFFICIENT : 0.55806263 0.55806263 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 137000 274.00000 -3776.40957 2026.12005 -5802.52962 296.95354 DYNA PROP> 21.20640 -3763.63521 2083.99287 12.77436 1340.86881 DYNA INTERN> 684.20997 900.08127 0.00000 380.37000 281.22535 DYNA EXTERN> -1833.24574 -3688.58286 0.00000 -2526.58761 0.00000 DYNA PRESS> 0.00000 -893.91254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137000 UPDECI: Nonbond update at step 137020 UPDECI: Nonbond update at step 137040 UPDECI: Nonbond update at step 137060 UPDECI: Nonbond update at step 137080 DYNA> 137100 274.20000 -3775.61072 2041.95545 -5817.56617 299.27442 DYNA PROP> 21.30091 -3755.06936 2100.57691 20.54136 1689.00618 DYNA INTERN> 677.45528 922.44655 0.00000 404.45453 267.14122 DYNA EXTERN> -1856.89191 -3704.04859 0.00000 -2528.12326 0.00000 DYNA PRESS> 0.00000 -1126.00412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137100 UPDECI: Nonbond update at step 137120 UPDECI: Nonbond update at step 137140 UPDECI: Nonbond update at step 137160 UPDECI: Nonbond update at step 137180 DYNA> 137200 274.40000 -3774.14212 2073.39363 -5847.53575 303.88208 DYNA PROP> 21.39938 -3754.18047 2132.23536 19.96165 1726.62591 DYNA INTERN> 673.27150 948.67067 0.00000 369.60392 291.24615 DYNA EXTERN> -1882.39586 -3736.35760 0.00000 -2511.57453 0.00000 DYNA PRESS> 0.00000 -1151.08394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 137200 274.40000 -3774.14212 2073.39363 -5847.53575 303.88208 DYNA PROP> 21.39938 -3752.83952 2132.23536 21.30260 1726.62591 DYNA INTERN> 673.27150 948.67067 0.00000 369.60392 291.24615 DYNA EXTERN> -1882.39586 -3736.35760 0.00000 -2511.57453 0.00000 DYNA PRESS> 0.00000 -1151.08394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137200 UPDECI: Nonbond update at step 137220 UPDECI: Nonbond update at step 137240 UPDECI: Nonbond update at step 137260 UPDECI: Nonbond update at step 137280 DYNA> 137300 274.60000 -3776.82753 2062.74986 -5839.57739 302.32210 DYNA PROP> 20.61798 -3754.01300 2118.57978 22.81453 2494.14225 DYNA INTERN> 632.86235 947.03478 0.00000 395.89353 300.92783 DYNA EXTERN> -1872.37932 -3731.54887 0.00000 -2512.36769 0.00000 DYNA PRESS> 0.00000 -1662.76150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137300 UPDECI: Nonbond update at step 137320 UPDECI: Nonbond update at step 137340 UPDECI: Nonbond update at step 137360 UPDECI: Nonbond update at step 137380 DYNA> 137400 274.80000 -3773.36539 2015.37416 -5788.73955 295.37860 DYNA PROP> 21.18167 -3754.11613 2074.01140 19.24926 1784.68900 DYNA INTERN> 676.42889 935.83563 0.00000 374.65134 312.17133 DYNA EXTERN> -1856.64149 -3713.17198 0.00000 -2518.01327 0.00000 DYNA PRESS> 0.00000 -1189.79267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 137400 274.80000 -3773.36539 2015.37416 -5788.73955 295.37860 DYNA PROP> 21.18167 -3755.51101 2074.01140 17.85438 1784.68900 DYNA INTERN> 676.42889 935.83563 0.00000 374.65134 312.17133 DYNA EXTERN> -1856.64149 -3713.17198 0.00000 -2518.01327 0.00000 DYNA PRESS> 0.00000 -1189.79267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137400 UPDECI: Nonbond update at step 137420 UPDECI: Nonbond update at step 137440 UPDECI: Nonbond update at step 137460 UPDECI: Nonbond update at step 137480 DYNA> 137500 275.00000 -3775.68339 2036.58020 -5812.26359 298.48661 DYNA PROP> 20.94739 -3754.63899 2093.59819 21.04440 1657.84104 DYNA INTERN> 659.54952 955.08991 0.00000 369.81699 274.75917 DYNA EXTERN> -1845.92437 -3690.50801 0.00000 -2535.04680 0.00000 DYNA PRESS> 0.00000 -1105.22736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137500 UPDECI: Nonbond update at step 137520 UPDECI: Nonbond update at step 137540 UPDECI: Nonbond update at step 137560 UPDECI: Nonbond update at step 137580 DYNA> 137600 275.20000 -3773.32790 2017.52297 -5790.85088 295.69353 DYNA PROP> 21.19229 -3754.36135 2075.81846 18.96655 1681.65314 DYNA INTERN> 649.68734 942.38140 0.00000 373.25024 312.78747 DYNA EXTERN> -1849.84378 -3682.32360 0.00000 -2536.78994 0.00000 DYNA PRESS> 0.00000 -1121.10209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 137600 275.20000 -3773.32790 2017.52297 -5790.85088 295.69353 DYNA PROP> 21.19229 -3758.15587 2075.81846 15.17203 1681.65314 DYNA INTERN> 649.68734 942.38140 0.00000 373.25024 312.78747 DYNA EXTERN> -1849.84378 -3682.32360 0.00000 -2536.78994 0.00000 DYNA PRESS> 0.00000 -1121.10209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137600 UPDECI: Nonbond update at step 137620 UPDECI: Nonbond update at step 137640 UPDECI: Nonbond update at step 137660 UPDECI: Nonbond update at step 137680 DYNA> 137700 275.40000 -3775.65933 2089.24007 -5864.89940 306.20458 DYNA PROP> 21.01254 -3754.05192 2145.67458 21.60741 987.36708 DYNA INTERN> 655.55531 895.69208 0.00000 364.20608 295.07168 DYNA EXTERN> -1816.18085 -3729.58344 0.00000 -2529.66026 0.00000 DYNA PRESS> 0.00000 -658.24472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137700 UPDECI: Nonbond update at step 137720 UPDECI: Nonbond update at step 137740 UPDECI: Nonbond update at step 137760 UPDECI: Nonbond update at step 137780 DYNA> 137800 275.60000 -3774.13383 2019.30947 -5793.44330 295.95537 DYNA PROP> 21.15834 -3754.28746 2077.35537 19.84637 662.48469 DYNA INTERN> 629.52241 956.07598 0.00000 368.44693 308.36013 DYNA EXTERN> -1799.19942 -3728.50008 0.00000 -2528.14926 0.00000 DYNA PRESS> 0.00000 -441.65646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 137800 275.60000 -3774.13383 2019.30947 -5793.44330 295.95537 DYNA PROP> 21.15834 -3751.26277 2077.35537 22.87105 662.48469 DYNA INTERN> 629.52241 956.07598 0.00000 368.44693 308.36013 DYNA EXTERN> -1799.19942 -3728.50008 0.00000 -2528.14926 0.00000 DYNA PRESS> 0.00000 -441.65646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137800 UPDECI: Nonbond update at step 137820 UPDECI: Nonbond update at step 137840 UPDECI: Nonbond update at step 137860 UPDECI: Nonbond update at step 137880 DYNA> 137900 275.80000 -3776.29266 1998.65291 -5774.94557 292.92789 DYNA PROP> 21.05961 -3755.34447 2055.59502 20.94819 3417.81998 DYNA INTERN> 669.70837 936.94760 0.00000 369.94640 331.30084 DYNA EXTERN> -1853.68078 -3684.70546 0.00000 -2544.46253 0.00000 DYNA PRESS> 0.00000 -2278.54665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 137900 UPDECI: Nonbond update at step 137920 UPDECI: Nonbond update at step 137940 UPDECI: Nonbond update at step 137960 UPDECI: Nonbond update at step 137980 DYNA> 138000 276.00000 -3774.14589 2018.16729 -5792.31318 295.78797 DYNA PROP> 21.54573 -3755.79485 2077.01948 18.35104 1779.66044 DYNA INTERN> 690.32506 943.63322 0.00000 362.75910 296.49387 DYNA EXTERN> -1803.83827 -3738.77407 0.00000 -2542.91208 0.00000 DYNA PRESS> 0.00000 -1186.44029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 276.00000 -3774.08722 2027.33095 -5801.41817 297.13102 AVER PROP> 21.25670 -3754.57389 2085.86681 19.51333 1971.08905 AVER INTERN> 669.84913 947.07981 0.00000 375.81502 303.57169 AVER EXTERN> -1850.23925 -3718.09857 0.00000 -2529.39600 0.00000 AVER PRESS> 0.00000 -1314.05937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 276.00000 1.19610 24.65992 25.24465 3.61422 FLUC PROP> 0.23681 0.57507 24.10692 1.15904 798.88873 FLUC INTERN> 17.35425 20.04262 0.00000 11.71501 12.70433 FLUC EXTERN> 19.16017 20.47883 0.00000 10.86093 0.00000 FLUC PRESS> 0.00000 532.59249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.52091523E-04 -6.52091523E-04 E AT STEP 0 : -3754.2475 -3754.2475 CORR. COEFFICIENT : -0.32733907 -0.32733907 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 138000 276.00000 -3774.14589 2018.16729 -5792.31318 295.78797 DYNA PROP> 21.54573 -3753.68211 2077.01948 20.46377 1779.66044 DYNA INTERN> 690.32506 943.63322 0.00000 362.75910 296.49387 DYNA EXTERN> -1803.83827 -3738.77407 0.00000 -2542.91208 0.00000 DYNA PRESS> 0.00000 -1186.44029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138000 UPDECI: Nonbond update at step 138020 UPDECI: Nonbond update at step 138040 UPDECI: Nonbond update at step 138060 UPDECI: Nonbond update at step 138080 DYNA> 138100 276.20000 -3775.22596 2057.25606 -5832.48202 301.51692 DYNA PROP> 21.07070 -3755.62182 2114.85310 19.60414 1508.13520 DYNA INTERN> 666.91651 907.50526 0.00000 389.41229 304.79597 DYNA EXTERN> -1817.19185 -3723.83451 0.00000 -2560.08570 0.00000 DYNA PRESS> 0.00000 -1005.42347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138100 UPDECI: Nonbond update at step 138120 UPDECI: Nonbond update at step 138140 UPDECI: Nonbond update at step 138160 UPDECI: Nonbond update at step 138180 DYNA> 138200 276.40000 -3775.32850 2000.62670 -5775.95520 293.21717 DYNA PROP> 21.04757 -3755.25517 2057.79826 20.07333 1494.65332 DYNA INTERN> 656.34151 966.35491 0.00000 370.58613 298.88462 DYNA EXTERN> -1844.17451 -3664.92298 0.00000 -2559.02487 0.00000 DYNA PRESS> 0.00000 -996.43555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 138200 276.40000 -3775.32850 2000.62670 -5775.95520 293.21717 DYNA PROP> 21.04757 -3754.28286 2057.79826 21.04565 1494.65332 DYNA INTERN> 656.34151 966.35491 0.00000 370.58613 298.88462 DYNA EXTERN> -1844.17451 -3664.92298 0.00000 -2559.02487 0.00000 DYNA PRESS> 0.00000 -996.43555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138200 UPDECI: Nonbond update at step 138220 UPDECI: Nonbond update at step 138240 UPDECI: Nonbond update at step 138260 UPDECI: Nonbond update at step 138280 DYNA> 138300 276.60000 -3773.65472 2014.68072 -5788.33544 295.27696 DYNA PROP> 21.25152 -3755.34523 2073.90646 18.30949 2753.25243 DYNA INTERN> 677.44902 959.99773 0.00000 385.05695 296.96134 DYNA EXTERN> -1852.72830 -3697.25576 0.00000 -2557.81642 0.00000 DYNA PRESS> 0.00000 -1835.50162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138300 UPDECI: Nonbond update at step 138320 UPDECI: Nonbond update at step 138340 UPDECI: Nonbond update at step 138360 UPDECI: Nonbond update at step 138380 DYNA> 138400 276.80000 -3775.39835 2038.95032 -5814.34868 298.83398 DYNA PROP> 20.94571 -3755.43966 2096.41562 19.95869 1217.21228 DYNA INTERN> 647.40319 954.99846 0.00000 360.52734 297.77356 DYNA EXTERN> -1840.88409 -3685.92200 0.00000 -2548.24513 0.00000 DYNA PRESS> 0.00000 -811.47485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 138400 276.80000 -3775.39835 2038.95032 -5814.34868 298.83398 DYNA PROP> 20.94571 -3752.71041 2096.41562 22.68794 1217.21228 DYNA INTERN> 647.40319 954.99846 0.00000 360.52734 297.77356 DYNA EXTERN> -1840.88409 -3685.92200 0.00000 -2548.24513 0.00000 DYNA PRESS> 0.00000 -811.47485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138400 UPDECI: Nonbond update at step 138420 UPDECI: Nonbond update at step 138440 UPDECI: Nonbond update at step 138460 UPDECI: Nonbond update at step 138480 DYNA> 138500 277.00000 -3775.62244 2030.61716 -5806.23959 297.61265 DYNA PROP> 20.85254 -3754.52589 2087.84146 21.09655 3037.29785 DYNA INTERN> 636.81278 957.48723 0.00000 381.47277 291.69618 DYNA EXTERN> -1816.10108 -3705.93449 0.00000 -2551.67298 0.00000 DYNA PRESS> 0.00000 -2024.86523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138500 UPDECI: Nonbond update at step 138520 UPDECI: Nonbond update at step 138540 UPDECI: Nonbond update at step 138560 UPDECI: Nonbond update at step 138580 DYNA> 138600 277.20000 -3775.24881 2045.80521 -5821.05402 299.83865 DYNA PROP> 21.05322 -3754.45634 2103.45602 20.79247 2775.84114 DYNA INTERN> 661.98711 931.21639 0.00000 379.48265 314.01481 DYNA EXTERN> -1821.10022 -3743.25050 0.00000 -2543.40426 0.00000 DYNA PRESS> 0.00000 -1850.56076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 138600 277.20000 -3775.24881 2045.80521 -5821.05402 299.83865 DYNA PROP> 21.05322 -3757.91822 2103.45602 17.33059 2775.84114 DYNA INTERN> 661.98711 931.21639 0.00000 379.48265 314.01481 DYNA EXTERN> -1821.10022 -3743.25050 0.00000 -2543.40426 0.00000 DYNA PRESS> 0.00000 -1850.56076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138600 UPDECI: Nonbond update at step 138620 UPDECI: Nonbond update at step 138640 UPDECI: Nonbond update at step 138660 UPDECI: Nonbond update at step 138680 DYNA> 138700 277.40000 -3772.43909 1994.73722 -5767.17631 292.35399 DYNA PROP> 21.48447 -3754.21887 2054.89333 18.22022 865.42044 DYNA INTERN> 680.15416 947.18458 0.00000 379.71769 307.66000 DYNA EXTERN> -1808.05077 -3721.81607 0.00000 -2552.02590 0.00000 DYNA PRESS> 0.00000 -576.94696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138700 UPDECI: Nonbond update at step 138720 UPDECI: Nonbond update at step 138740 UPDECI: Nonbond update at step 138760 UPDECI: Nonbond update at step 138780 DYNA> 138800 277.60000 -3773.48902 1974.15616 -5747.64518 289.33758 DYNA PROP> 21.16984 -3753.97975 2032.87950 19.50927 2919.05492 DYNA INTERN> 684.37697 990.36920 0.00000 369.81073 308.24435 DYNA EXTERN> -1844.47466 -3707.22248 0.00000 -2548.74930 0.00000 DYNA PRESS> 0.00000 -1946.03661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 138800 277.60000 -3773.48902 1974.15616 -5747.64518 289.33758 DYNA PROP> 21.16984 -3756.99966 2032.87950 16.48936 2919.05492 DYNA INTERN> 684.37697 990.36920 0.00000 369.81073 308.24435 DYNA EXTERN> -1844.47466 -3707.22248 0.00000 -2548.74930 0.00000 DYNA PRESS> 0.00000 -1946.03661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138800 UPDECI: Nonbond update at step 138820 UPDECI: Nonbond update at step 138840 UPDECI: Nonbond update at step 138860 UPDECI: Nonbond update at step 138880 DYNA> 138900 277.80000 -3774.11226 2062.11113 -5836.22339 302.22849 DYNA PROP> 21.07765 -3753.43454 2120.18378 20.67771 2067.02537 DYNA INTERN> 640.19263 956.46705 0.00000 390.73880 289.14252 DYNA EXTERN> -1856.45131 -3718.55160 0.00000 -2537.76148 0.00000 DYNA PRESS> 0.00000 -1378.01691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 138900 UPDECI: Nonbond update at step 138920 UPDECI: Nonbond update at step 138940 UPDECI: Nonbond update at step 138960 UPDECI: Nonbond update at step 138980 DYNA> 139000 278.00000 -3775.81639 2053.21689 -5829.03328 300.92493 DYNA PROP> 21.04439 -3753.27807 2109.98105 22.53831 2183.85571 DYNA INTERN> 687.45429 943.41032 0.00000 379.67214 283.57923 DYNA EXTERN> -1862.37517 -3728.31271 0.00000 -2532.46138 0.00000 DYNA PRESS> 0.00000 -1455.90381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 278.00000 -3774.09162 2022.18465 -5796.27627 296.37676 AVER PROP> 21.24134 -3754.59413 2080.67488 19.49749 2168.95296 AVER INTERN> 669.91828 944.65283 0.00000 380.28148 298.61206 AVER EXTERN> -1839.07906 -3700.06862 0.00000 -2550.59324 0.00000 AVER PRESS> 0.00000 -1445.96864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 278.00000 1.31501 23.56763 24.36259 3.45413 FLUC PROP> 0.23096 0.83071 22.83125 1.23201 788.49472 FLUC INTERN> 18.68139 20.83968 0.00000 12.05711 11.83154 FLUC EXTERN> 17.78297 21.05730 0.00000 8.50440 0.00000 FLUC PRESS> 0.00000 525.66314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.71079530E-03 2.71079530E-03 E AT STEP 0 : -3755.9509 -3755.9509 CORR. COEFFICIENT : 0.94200824 0.94200824 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 139000 278.00000 -3775.81639 2053.21689 -5829.03328 300.92493 DYNA PROP> 21.04439 -3757.55804 2109.98105 18.25835 2183.85571 DYNA INTERN> 687.45429 943.41032 0.00000 379.67214 283.57923 DYNA EXTERN> -1862.37517 -3728.31271 0.00000 -2532.46138 0.00000 DYNA PRESS> 0.00000 -1455.90381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139000 UPDECI: Nonbond update at step 139020 UPDECI: Nonbond update at step 139040 UPDECI: Nonbond update at step 139060 UPDECI: Nonbond update at step 139080 DYNA> 139100 278.20000 -3773.13045 2022.02936 -5795.15981 296.35400 DYNA PROP> 21.53765 -3754.26770 2082.02817 18.86275 1460.12089 DYNA INTERN> 685.43459 928.10618 0.00000 379.03263 311.35024 DYNA EXTERN> -1875.67381 -3688.27131 0.00000 -2535.13833 0.00000 DYNA PRESS> 0.00000 -973.41393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139100 UPDECI: Nonbond update at step 139120 UPDECI: Nonbond update at step 139140 UPDECI: Nonbond update at step 139160 UPDECI: Nonbond update at step 139180 DYNA> 139200 278.40000 -3774.12290 2006.46540 -5780.58829 294.07290 DYNA PROP> 21.32288 -3754.08809 2065.69845 20.03480 810.52091 DYNA INTERN> 673.88702 953.02060 0.00000 392.94921 313.10780 DYNA EXTERN> -1836.26314 -3751.45029 0.00000 -2525.83948 0.00000 DYNA PRESS> 0.00000 -540.34728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 139200 278.40000 -3774.12290 2006.46540 -5780.58829 294.07290 DYNA PROP> 21.32288 -3754.54628 2065.69845 19.57662 810.52091 DYNA INTERN> 673.88702 953.02060 0.00000 392.94921 313.10780 DYNA EXTERN> -1836.26314 -3751.45029 0.00000 -2525.83948 0.00000 DYNA PRESS> 0.00000 -540.34728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139200 UPDECI: Nonbond update at step 139220 UPDECI: Nonbond update at step 139240 UPDECI: Nonbond update at step 139260 UPDECI: Nonbond update at step 139280 DYNA> 139300 278.60000 -3774.37812 2018.89096 -5793.26908 295.89403 DYNA PROP> 21.40300 -3754.11220 2078.32570 20.26592 2281.53050 DYNA INTERN> 676.25497 935.68656 0.00000 382.65520 305.17790 DYNA EXTERN> -1833.69977 -3730.12899 0.00000 -2529.21495 0.00000 DYNA PRESS> 0.00000 -1521.02033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139300 UPDECI: Nonbond update at step 139320 UPDECI: Nonbond update at step 139340 UPDECI: Nonbond update at step 139360 UPDECI: Nonbond update at step 139380 DYNA> 139400 278.80000 -3775.52472 2039.04549 -5814.57021 298.84793 DYNA PROP> 21.34547 -3754.71288 2098.30313 20.81184 1851.36910 DYNA INTERN> 661.08815 942.32594 0.00000 376.97193 297.87716 DYNA EXTERN> -1800.30302 -3742.77958 0.00000 -2549.75079 0.00000 DYNA PRESS> 0.00000 -1234.24606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 139400 278.80000 -3775.52472 2039.04549 -5814.57021 298.84793 DYNA PROP> 21.34547 -3753.46234 2098.30313 22.06238 1851.36910 DYNA INTERN> 661.08815 942.32594 0.00000 376.97193 297.87716 DYNA EXTERN> -1800.30302 -3742.77958 0.00000 -2549.75079 0.00000 DYNA PRESS> 0.00000 -1234.24606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139400 UPDECI: Nonbond update at step 139420 UPDECI: Nonbond update at step 139440 UPDECI: Nonbond update at step 139460 UPDECI: Nonbond update at step 139480 DYNA> 139500 279.00000 -3775.53861 2016.77285 -5792.31146 295.58359 DYNA PROP> 21.49648 -3754.63690 2076.45938 20.90171 1977.70174 DYNA INTERN> 673.91169 971.50565 0.00000 346.64828 310.62904 DYNA EXTERN> -1858.82235 -3679.93767 0.00000 -2556.24609 0.00000 DYNA PRESS> 0.00000 -1318.46783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139500 UPDECI: Nonbond update at step 139520 UPDECI: Nonbond update at step 139540 UPDECI: Nonbond update at step 139560 UPDECI: Nonbond update at step 139580 DYNA> 139600 279.20000 -3774.41933 2038.15712 -5812.57645 298.71773 DYNA PROP> 21.13194 -3753.40289 2097.91551 21.01644 1656.08808 DYNA INTERN> 654.72574 934.09383 0.00000 372.15432 299.00609 DYNA EXTERN> -1810.83316 -3720.00717 0.00000 -2541.71611 0.00000 DYNA PRESS> 0.00000 -1104.05872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 139600 279.20000 -3774.41933 2038.15712 -5812.57645 298.71773 DYNA PROP> 21.13194 -3752.18718 2097.91551 22.23215 1656.08808 DYNA INTERN> 654.72574 934.09383 0.00000 372.15432 299.00609 DYNA EXTERN> -1810.83316 -3720.00717 0.00000 -2541.71611 0.00000 DYNA PRESS> 0.00000 -1104.05872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139600 UPDECI: Nonbond update at step 139620 UPDECI: Nonbond update at step 139640 UPDECI: Nonbond update at step 139660 UPDECI: Nonbond update at step 139680 DYNA> 139700 279.40000 -3772.45622 2035.27617 -5807.73239 298.29549 DYNA PROP> 21.89148 -3754.05909 2097.72783 18.39713 1819.18472 DYNA INTERN> 688.42602 933.22876 0.00000 363.03199 295.66731 DYNA EXTERN> -1837.02096 -3696.46831 0.00000 -2554.59719 0.00000 DYNA PRESS> 0.00000 -1212.78981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139700 UPDECI: Nonbond update at step 139720 UPDECI: Nonbond update at step 139740 UPDECI: Nonbond update at step 139760 UPDECI: Nonbond update at step 139780 DYNA> 139800 279.60000 -3774.15065 2048.88903 -5823.03968 300.29062 DYNA PROP> 21.49122 -3753.26650 2108.72449 20.88414 2698.41603 DYNA INTERN> 698.47517 898.61233 0.00000 384.45026 294.60526 DYNA EXTERN> -1793.70115 -3741.98944 0.00000 -2563.49210 0.00000 DYNA PRESS> 0.00000 -1798.94402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 139800 279.60000 -3774.15065 2048.88903 -5823.03968 300.29062 DYNA PROP> 21.49122 -3752.04315 2108.72449 22.10750 2698.41603 DYNA INTERN> 698.47517 898.61233 0.00000 384.45026 294.60526 DYNA EXTERN> -1793.70115 -3741.98944 0.00000 -2563.49210 0.00000 DYNA PRESS> 0.00000 -1798.94402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139800 UPDECI: Nonbond update at step 139820 UPDECI: Nonbond update at step 139840 UPDECI: Nonbond update at step 139860 UPDECI: Nonbond update at step 139880 DYNA> 139900 279.80000 -3774.19507 2064.09484 -5838.28992 302.51923 DYNA PROP> 21.86264 -3754.82504 2124.77035 19.37003 2343.40414 DYNA INTERN> 699.24242 928.62067 0.00000 357.97439 288.94227 DYNA EXTERN> -1820.02473 -3733.52555 0.00000 -2559.51938 0.00000 DYNA PRESS> 0.00000 -1562.26943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 139900 UPDECI: Nonbond update at step 139920 UPDECI: Nonbond update at step 139940 UPDECI: Nonbond update at step 139960 UPDECI: Nonbond update at step 139980 DYNA> 140000 280.00000 -3776.64855 2069.78727 -5846.43582 303.35353 DYNA PROP> 20.89909 -3753.53074 2126.86526 23.11780 1212.58401 DYNA INTERN> 627.05433 963.85105 0.00000 368.31422 304.48138 DYNA EXTERN> -1813.21136 -3752.98518 0.00000 -2543.94025 0.00000 DYNA PRESS> 0.00000 -808.38934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 280.00000 -3774.03801 2028.69334 -5802.73135 297.33069 AVER PROP> 21.47459 -3754.04224 2088.67321 19.99576 2055.77090 AVER INTERN> 676.98800 937.53618 0.00000 378.36311 301.69975 AVER EXTERN> -1830.10345 -3722.72247 0.00000 -2544.49246 0.00000 AVER PRESS> 0.00000 -1370.51393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 280.00000 1.24822 24.50246 25.32469 3.59115 FLUC PROP> 0.23593 0.46895 23.82011 1.29801 686.19065 FLUC INTERN> 17.40348 21.97652 0.00000 14.09232 12.79495 FLUC EXTERN> 22.85856 19.60406 0.00000 12.41612 0.00000 FLUC PRESS> 0.00000 457.46044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08611185E-04 2.08611185E-04 E AT STEP 0 : -3754.1467 -3754.1467 CORR. COEFFICIENT : 0.12841565 0.12841565 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 140000 280.00000 -3776.64855 2069.78727 -5846.43582 303.35353 DYNA PROP> 20.89909 -3751.38016 2126.86526 25.26838 1212.58401 DYNA INTERN> 627.05433 963.85105 0.00000 368.31422 304.48138 DYNA EXTERN> -1813.21136 -3752.98518 0.00000 -2543.94025 0.00000 DYNA PRESS> 0.00000 -808.38934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140000 UPDECI: Nonbond update at step 140020 UPDECI: Nonbond update at step 140040 UPDECI: Nonbond update at step 140060 UPDECI: Nonbond update at step 140080 DYNA> 140100 280.20000 -3772.36176 2019.37005 -5791.73181 295.96424 DYNA PROP> 21.27352 -3752.92381 2079.06559 19.43796 1993.23640 DYNA INTERN> 652.69198 951.90897 0.00000 367.77043 313.54311 DYNA EXTERN> -1828.84206 -3707.74944 0.00000 -2541.05481 0.00000 DYNA PRESS> 0.00000 -1328.82427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140100 UPDECI: Nonbond update at step 140120 UPDECI: Nonbond update at step 140140 UPDECI: Nonbond update at step 140160 UPDECI: Nonbond update at step 140180 DYNA> 140200 280.40000 -3771.39225 2043.43492 -5814.82717 299.49126 DYNA PROP> 21.61585 -3752.41987 2103.41243 18.97238 566.81215 DYNA INTERN> 688.74795 928.06950 0.00000 375.55376 294.03924 DYNA EXTERN> -1845.70661 -3732.24904 0.00000 -2523.28199 0.00000 DYNA PRESS> 0.00000 -377.87476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 140200 280.40000 -3771.39225 2043.43492 -5814.82717 299.49126 DYNA PROP> 21.61585 -3757.80746 2103.41243 13.58479 566.81215 DYNA INTERN> 688.74795 928.06950 0.00000 375.55376 294.03924 DYNA EXTERN> -1845.70661 -3732.24904 0.00000 -2523.28199 0.00000 DYNA PRESS> 0.00000 -377.87476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140200 UPDECI: Nonbond update at step 140220 UPDECI: Nonbond update at step 140240 UPDECI: Nonbond update at step 140260 UPDECI: Nonbond update at step 140280 DYNA> 140300 280.60000 -3770.58230 2046.11975 -5816.70205 299.88475 DYNA PROP> 21.27089 -3752.08610 2106.06563 18.49620 697.24110 DYNA INTERN> 633.32070 939.29084 0.00000 387.41492 294.28412 DYNA EXTERN> -1835.02956 -3701.71805 0.00000 -2534.26503 0.00000 DYNA PRESS> 0.00000 -464.82740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140300 UPDECI: Nonbond update at step 140320 UPDECI: Nonbond update at step 140340 UPDECI: Nonbond update at step 140360 UPDECI: Nonbond update at step 140380 DYNA> 140400 280.80000 -3772.97098 2035.15552 -5808.12650 298.27781 DYNA PROP> 20.96634 -3751.98034 2092.70147 20.99064 1006.13911 DYNA INTERN> 616.62889 944.10363 0.00000 394.52367 318.49318 DYNA EXTERN> -1819.60707 -3720.76669 0.00000 -2541.50210 0.00000 DYNA PRESS> 0.00000 -670.75941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 140400 280.80000 -3772.97098 2035.15552 -5808.12650 298.27781 DYNA PROP> 20.96634 -3755.81192 2092.70147 17.15905 1006.13911 DYNA INTERN> 616.62889 944.10363 0.00000 394.52367 318.49318 DYNA EXTERN> -1819.60707 -3720.76669 0.00000 -2541.50210 0.00000 DYNA PRESS> 0.00000 -670.75941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140400 UPDECI: Nonbond update at step 140420 UPDECI: Nonbond update at step 140440 UPDECI: Nonbond update at step 140460 UPDECI: Nonbond update at step 140480 DYNA> 140500 281.00000 -3772.05019 2033.05676 -5805.10695 297.97021 DYNA PROP> 21.04823 -3752.99454 2091.61168 19.05566 1930.59389 DYNA INTERN> 660.98996 942.75884 0.00000 395.84673 286.82390 DYNA EXTERN> -1818.04690 -3705.46872 0.00000 -2568.01076 0.00000 DYNA PRESS> 0.00000 -1287.06259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140500 UPDECI: Nonbond update at step 140520 UPDECI: Nonbond update at step 140540 UPDECI: Nonbond update at step 140560 UPDECI: Nonbond update at step 140580 DYNA> 140600 281.20000 -3773.68658 2064.36760 -5838.05418 302.55921 DYNA PROP> 20.78923 -3752.19247 2120.78422 21.49411 1129.86736 DYNA INTERN> 648.79851 924.37887 0.00000 389.50618 283.78074 DYNA EXTERN> -1799.82236 -3730.32192 0.00000 -2554.37421 0.00000 DYNA PRESS> 0.00000 -753.24491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 140600 281.20000 -3773.68658 2064.36760 -5838.05418 302.55921 DYNA PROP> 20.78923 -3746.36637 2120.78422 27.32021 1129.86736 DYNA INTERN> 648.79851 924.37887 0.00000 389.50618 283.78074 DYNA EXTERN> -1799.82236 -3730.32192 0.00000 -2554.37421 0.00000 DYNA PRESS> 0.00000 -753.24491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140600 UPDECI: Nonbond update at step 140620 UPDECI: Nonbond update at step 140640 UPDECI: Nonbond update at step 140660 UPDECI: Nonbond update at step 140680 DYNA> 140700 281.40000 -3772.23658 2023.68888 -5795.92546 296.59722 DYNA PROP> 21.13957 -3752.10418 2081.59276 20.13239 658.48347 DYNA INTERN> 650.17169 994.67952 0.00000 348.02148 291.26819 DYNA EXTERN> -1832.55386 -3695.60251 0.00000 -2551.90997 0.00000 DYNA PRESS> 0.00000 -438.98898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140700 UPDECI: Nonbond update at step 140720 UPDECI: Nonbond update at step 140740 UPDECI: Nonbond update at step 140760 UPDECI: Nonbond update at step 140780 DYNA> 140800 281.60000 -3772.80632 2012.45969 -5785.26601 294.95144 DYNA PROP> 21.10664 -3752.17519 2070.21951 20.63113 1966.08555 DYNA INTERN> 685.29406 928.02209 0.00000 369.04207 315.79834 DYNA EXTERN> -1810.14857 -3726.80416 0.00000 -2546.46984 0.00000 DYNA PRESS> 0.00000 -1310.72370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 140800 281.60000 -3772.80632 2012.45969 -5785.26601 294.95144 DYNA PROP> 21.10664 -3751.98445 2070.21951 20.82187 1966.08555 DYNA INTERN> 685.29406 928.02209 0.00000 369.04207 315.79834 DYNA EXTERN> -1810.14857 -3726.80416 0.00000 -2546.46984 0.00000 DYNA PRESS> 0.00000 -1310.72370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140800 UPDECI: Nonbond update at step 140820 UPDECI: Nonbond update at step 140840 UPDECI: Nonbond update at step 140860 UPDECI: Nonbond update at step 140880 DYNA> 140900 281.80000 -3772.29893 2026.27997 -5798.57891 296.97698 DYNA PROP> 21.08401 -3752.43011 2084.61859 19.86882 2608.73996 DYNA INTERN> 658.02039 946.64780 0.00000 393.12128 300.15909 DYNA EXTERN> -1826.58203 -3717.73287 0.00000 -2552.21256 0.00000 DYNA PRESS> 0.00000 -1739.15997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140900 UPDECI: Nonbond update at step 140920 UPDECI: Nonbond update at step 140940 UPDECI: Nonbond update at step 140960 UPDECI: Nonbond update at step 140980 DYNA> 141000 282.00000 -3772.40130 2013.63671 -5786.03801 295.12395 DYNA PROP> 21.30654 -3753.10925 2072.88412 19.29205 2045.15454 DYNA INTERN> 648.22331 949.82170 0.00000 382.18059 316.75997 DYNA EXTERN> -1825.02421 -3700.29638 0.00000 -2557.70299 0.00000 DYNA PRESS> 0.00000 -1363.43636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 282.00000 -3772.02613 2027.62204 -5799.64817 297.17368 AVER PROP> 21.25652 -3752.41522 2086.46455 19.61091 2105.32688 AVER INTERN> 665.96576 947.17075 0.00000 373.95142 299.78186 AVER EXTERN> -1826.61672 -3711.75597 0.00000 -2548.14526 0.00000 AVER PRESS> 0.00000 -1403.55126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 282.00000 1.23860 25.69167 26.41137 3.76544 FLUC PROP> 0.23440 0.49774 25.09180 1.23552 659.00193 FLUC INTERN> 18.52918 22.91603 0.00000 13.59229 11.82054 FLUC EXTERN> 19.26619 16.19850 0.00000 11.85739 0.00000 FLUC PRESS> 0.00000 439.33462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.03973587E-05 -3.03973587E-05 E AT STEP 0 : -3752.4000 -3752.4000 CORR. COEFFICIENT : -1.76297731E-02 -1.76297731E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 141000 282.00000 -3772.40130 2013.63671 -5786.03801 295.12395 DYNA PROP> 21.30654 -3749.76681 2072.88412 22.63449 2045.15454 DYNA INTERN> 648.22331 949.82170 0.00000 382.18059 316.75997 DYNA EXTERN> -1825.02421 -3700.29638 0.00000 -2557.70299 0.00000 DYNA PRESS> 0.00000 -1363.43636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141000 UPDECI: Nonbond update at step 141020 UPDECI: Nonbond update at step 141040 UPDECI: Nonbond update at step 141060 UPDECI: Nonbond update at step 141080 DYNA> 141100 282.20000 -3771.89957 2040.42457 -5812.32413 299.05005 DYNA PROP> 21.55514 -3752.52721 2100.00967 19.37235 1993.90208 DYNA INTERN> 670.85706 908.64144 0.00000 368.86109 311.69053 DYNA EXTERN> -1833.32153 -3699.51983 0.00000 -2539.53290 0.00000 DYNA PRESS> 0.00000 -1329.26806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141100 UPDECI: Nonbond update at step 141120 UPDECI: Nonbond update at step 141140 UPDECI: Nonbond update at step 141160 UPDECI: Nonbond update at step 141180 DYNA> 141200 282.40000 -3770.46958 1997.21566 -5767.68524 292.71724 DYNA PROP> 21.48221 -3751.08888 2056.58857 19.38070 807.94080 DYNA INTERN> 696.89303 945.03254 0.00000 383.60627 288.67424 DYNA EXTERN> -1853.87941 -3694.85594 0.00000 -2533.15597 0.00000 DYNA PRESS> 0.00000 -538.62720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 141200 282.40000 -3770.46958 1997.21566 -5767.68524 292.71724 DYNA PROP> 21.48221 -3748.20893 2056.58857 22.26065 807.94080 DYNA INTERN> 696.89303 945.03254 0.00000 383.60627 288.67424 DYNA EXTERN> -1853.87941 -3694.85594 0.00000 -2533.15597 0.00000 DYNA PRESS> 0.00000 -538.62720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141200 UPDECI: Nonbond update at step 141220 UPDECI: Nonbond update at step 141240 UPDECI: Nonbond update at step 141260 UPDECI: Nonbond update at step 141280 DYNA> 141300 282.60000 -3770.15389 1998.29603 -5768.44993 292.87558 DYNA PROP> 21.32349 -3751.11744 2058.83309 19.03646 2559.22175 DYNA INTERN> 660.06510 1013.11447 0.00000 369.42850 294.94884 DYNA EXTERN> -1874.72696 -3703.02433 0.00000 -2528.25554 0.00000 DYNA PRESS> 0.00000 -1706.14784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141300 UPDECI: Nonbond update at step 141320 UPDECI: Nonbond update at step 141340 UPDECI: Nonbond update at step 141360 UPDECI: Nonbond update at step 141380 DYNA> 141400 282.80000 -3769.45289 1995.09940 -5764.55229 292.40707 DYNA PROP> 21.76873 -3751.07302 2055.98343 18.37987 2784.52224 DYNA INTERN> 662.99957 990.35551 0.00000 382.95137 304.77861 DYNA EXTERN> -1878.43456 -3703.28556 0.00000 -2523.91723 0.00000 DYNA PRESS> 0.00000 -1856.34816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 141400 282.80000 -3769.45289 1995.09940 -5764.55229 292.40707 DYNA PROP> 21.76873 -3747.71992 2055.98343 21.73296 2784.52224 DYNA INTERN> 662.99957 990.35551 0.00000 382.95137 304.77861 DYNA EXTERN> -1878.43456 -3703.28556 0.00000 -2523.91723 0.00000 DYNA PRESS> 0.00000 -1856.34816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141400 UPDECI: Nonbond update at step 141420 UPDECI: Nonbond update at step 141440 UPDECI: Nonbond update at step 141460 UPDECI: Nonbond update at step 141480 DYNA> 141500 283.00000 -3771.89324 2037.54601 -5809.43925 298.62816 DYNA PROP> 21.46086 -3751.25080 2096.43811 20.64245 3033.06853 DYNA INTERN> 692.79649 939.42930 0.00000 377.53610 288.67508 DYNA EXTERN> -1847.08819 -3729.32614 0.00000 -2531.46190 0.00000 DYNA PRESS> 0.00000 -2022.04569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141500 UPDECI: Nonbond update at step 141520 UPDECI: Nonbond update at step 141540 UPDECI: Nonbond update at step 141560 UPDECI: Nonbond update at step 141580 DYNA> 141600 283.20000 -3772.09366 2022.59857 -5794.69223 296.43743 DYNA PROP> 21.35195 -3751.44647 2081.43016 20.64719 2984.02564 DYNA INTERN> 674.96224 980.84057 0.00000 391.51982 276.37690 DYNA EXTERN> -1833.50009 -3738.74067 0.00000 -2546.15101 0.00000 DYNA PRESS> 0.00000 -1989.35043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 141600 283.20000 -3772.09366 2022.59857 -5794.69223 296.43743 DYNA PROP> 21.35195 -3749.37624 2081.43016 22.71742 2984.02564 DYNA INTERN> 674.96224 980.84057 0.00000 391.51982 276.37690 DYNA EXTERN> -1833.50009 -3738.74067 0.00000 -2546.15101 0.00000 DYNA PRESS> 0.00000 -1989.35043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141600 UPDECI: Nonbond update at step 141620 UPDECI: Nonbond update at step 141640 UPDECI: Nonbond update at step 141660 UPDECI: Nonbond update at step 141680 DYNA> 141700 283.40000 -3771.97330 2035.18426 -5807.15756 298.28202 DYNA PROP> 21.21662 -3751.53509 2093.57325 20.43821 2110.98162 DYNA INTERN> 662.04290 941.91772 0.00000 389.81841 298.22785 DYNA EXTERN> -1860.17464 -3703.52827 0.00000 -2535.46153 0.00000 DYNA PRESS> 0.00000 -1407.32108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141700 UPDECI: Nonbond update at step 141720 UPDECI: Nonbond update at step 141740 UPDECI: Nonbond update at step 141760 UPDECI: Nonbond update at step 141780 DYNA> 141800 283.60000 -3770.17946 2030.60156 -5800.78102 297.61037 DYNA PROP> 21.55847 -3751.44764 2090.67021 18.73182 1799.00354 DYNA INTERN> 693.91380 957.18862 0.00000 353.92966 298.24959 DYNA EXTERN> -1843.04643 -3731.36888 0.00000 -2529.64738 0.00000 DYNA PRESS> 0.00000 -1199.33569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 141800 283.60000 -3770.17946 2030.60156 -5800.78102 297.61037 DYNA PROP> 21.55847 -3752.10861 2090.67021 18.07084 1799.00354 DYNA INTERN> 693.91380 957.18862 0.00000 353.92966 298.24959 DYNA EXTERN> -1843.04643 -3731.36888 0.00000 -2529.64738 0.00000 DYNA PRESS> 0.00000 -1199.33569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141800 UPDECI: Nonbond update at step 141820 UPDECI: Nonbond update at step 141840 UPDECI: Nonbond update at step 141860 UPDECI: Nonbond update at step 141880 DYNA> 141900 283.80000 -3771.23467 2018.72640 -5789.96107 295.86991 DYNA PROP> 21.47733 -3751.34846 2077.68329 19.88621 2446.78814 DYNA INTERN> 686.91133 956.61400 0.00000 377.13794 287.45295 DYNA EXTERN> -1823.96170 -3728.15287 0.00000 -2545.96271 0.00000 DYNA PRESS> 0.00000 -1631.19209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 141900 UPDECI: Nonbond update at step 141920 UPDECI: Nonbond update at step 141940 UPDECI: Nonbond update at step 141960 UPDECI: Nonbond update at step 141980 DYNA> 142000 284.00000 -3772.61627 2041.07475 -5813.69102 299.14534 DYNA PROP> 21.17965 -3752.23868 2098.88337 20.37760 2093.19816 DYNA INTERN> 668.28895 927.36725 0.00000 358.94046 284.89101 DYNA EXTERN> -1805.05178 -3697.64069 0.00000 -2550.48622 0.00000 DYNA PRESS> 0.00000 -1395.46544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 284.00000 -3771.17901 2030.45958 -5801.63859 297.58956 AVER PROP> 21.39115 -3751.42698 2089.72009 19.75204 2014.39123 AVER INTERN> 669.88958 946.45700 0.00000 374.26389 296.94181 AVER EXTERN> -1847.91329 -3705.51018 0.00000 -2535.76739 0.00000 AVER PRESS> 0.00000 -1342.92749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 284.00000 1.28187 23.76268 24.61308 3.48272 FLUC PROP> 0.23546 0.55550 22.97095 1.29295 655.53176 FLUC INTERN> 17.99851 21.87816 0.00000 12.73317 11.32671 FLUC EXTERN> 19.01543 19.37545 0.00000 9.97268 0.00000 FLUC PRESS> 0.00000 437.02117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.76330441E-04 4.76330441E-04 E AT STEP 0 : -3751.6654 -3751.6654 CORR. COEFFICIENT : 0.24753332 0.24753332 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 142000 284.00000 -3772.61627 2041.07475 -5813.69102 299.14534 DYNA PROP> 21.17965 -3756.51896 2098.88337 16.09731 2093.19816 DYNA INTERN> 668.28895 927.36725 0.00000 358.94046 284.89101 DYNA EXTERN> -1805.05178 -3697.64069 0.00000 -2550.48622 0.00000 DYNA PRESS> 0.00000 -1395.46544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142000 UPDECI: Nonbond update at step 142020 UPDECI: Nonbond update at step 142040 UPDECI: Nonbond update at step 142060 UPDECI: Nonbond update at step 142080 DYNA> 142100 284.20000 -3771.80877 2029.38889 -5801.19766 297.43263 DYNA PROP> 21.29627 -3753.37597 2089.18038 18.43280 2960.28625 DYNA INTERN> 673.63904 938.13281 0.00000 378.47507 298.89953 DYNA EXTERN> -1823.36909 -3711.05447 0.00000 -2555.92054 0.00000 DYNA PRESS> 0.00000 -1973.52417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142100 UPDECI: Nonbond update at step 142120 UPDECI: Nonbond update at step 142140 UPDECI: Nonbond update at step 142160 UPDECI: Nonbond update at step 142180 DYNA> 142200 284.40000 -3770.52309 1990.83637 -5761.35946 291.78227 DYNA PROP> 21.51311 -3752.73027 2051.33545 17.79282 1174.24320 DYNA INTERN> 656.03181 996.76406 0.00000 361.10093 323.28270 DYNA EXTERN> -1847.03095 -3690.49826 0.00000 -2561.00976 0.00000 DYNA PRESS> 0.00000 -782.82880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 142200 284.40000 -3770.52309 1990.83637 -5761.35946 291.78227 DYNA PROP> 21.51311 -3749.52278 2051.33545 21.00031 1174.24320 DYNA INTERN> 656.03181 996.76406 0.00000 361.10093 323.28270 DYNA EXTERN> -1847.03095 -3690.49826 0.00000 -2561.00976 0.00000 DYNA PRESS> 0.00000 -782.82880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142200 UPDECI: Nonbond update at step 142220 UPDECI: Nonbond update at step 142240 UPDECI: Nonbond update at step 142260 UPDECI: Nonbond update at step 142280 DYNA> 142300 284.60000 -3771.38025 2045.74429 -5817.12454 299.82972 DYNA PROP> 21.30144 -3751.70545 2104.27313 19.67480 936.72736 DYNA INTERN> 656.78766 933.28030 0.00000 374.01961 308.52464 DYNA EXTERN> -1853.71586 -3688.17247 0.00000 -2547.84841 0.00000 DYNA PRESS> 0.00000 -624.48491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142300 UPDECI: Nonbond update at step 142320 UPDECI: Nonbond update at step 142340 UPDECI: Nonbond update at step 142360 UPDECI: Nonbond update at step 142380 DYNA> 142400 284.80000 -3771.49861 2037.37172 -5808.87033 298.60262 DYNA PROP> 21.00222 -3751.38711 2095.09171 20.11150 1779.85939 DYNA INTERN> 666.36796 924.58931 0.00000 372.38056 311.17248 DYNA EXTERN> -1855.68221 -3685.60586 0.00000 -2542.09258 0.00000 DYNA PRESS> 0.00000 -1186.57293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 142400 284.80000 -3771.49861 2037.37172 -5808.87033 298.60262 DYNA PROP> 21.00222 -3747.18775 2095.09171 24.31085 1779.85939 DYNA INTERN> 666.36796 924.58931 0.00000 372.38056 311.17248 DYNA EXTERN> -1855.68221 -3685.60586 0.00000 -2542.09258 0.00000 DYNA PRESS> 0.00000 -1186.57293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142400 UPDECI: Nonbond update at step 142420 UPDECI: Nonbond update at step 142440 UPDECI: Nonbond update at step 142460 UPDECI: Nonbond update at step 142480 DYNA> 142500 285.00000 -3769.85397 2031.33073 -5801.18470 297.71723 DYNA PROP> 21.41758 -3751.14749 2090.24019 18.70648 3565.04986 DYNA INTERN> 678.51603 940.41897 0.00000 375.95234 313.56637 DYNA EXTERN> -1868.59864 -3691.31539 0.00000 -2549.72438 0.00000 DYNA PRESS> 0.00000 -2376.69990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142500 UPDECI: Nonbond update at step 142520 UPDECI: Nonbond update at step 142540 UPDECI: Nonbond update at step 142560 UPDECI: Nonbond update at step 142580 DYNA> 142600 285.20000 -3770.25996 2025.75238 -5796.01234 296.89966 DYNA PROP> 21.28896 -3751.12168 2084.12229 19.13828 3028.32819 DYNA INTERN> 653.47780 927.07525 0.00000 373.88159 323.22196 DYNA EXTERN> -1839.25679 -3669.39822 0.00000 -2565.01392 0.00000 DYNA PRESS> 0.00000 -2018.88546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 142600 285.20000 -3770.25996 2025.75238 -5796.01234 296.89966 DYNA PROP> 21.28896 -3744.27216 2084.12229 25.98779 3028.32819 DYNA INTERN> 653.47780 927.07525 0.00000 373.88159 323.22196 DYNA EXTERN> -1839.25679 -3669.39822 0.00000 -2565.01392 0.00000 DYNA PRESS> 0.00000 -2018.88546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142600 UPDECI: Nonbond update at step 142620 UPDECI: Nonbond update at step 142640 UPDECI: Nonbond update at step 142660 UPDECI: Nonbond update at step 142680 DYNA> 142700 285.40000 -3769.55063 2007.80195 -5777.35258 294.26879 DYNA PROP> 21.37844 -3751.62235 2067.12664 17.92828 1592.46462 DYNA INTERN> 661.28216 958.42845 0.00000 357.24998 323.99216 DYNA EXTERN> -1839.83474 -3682.65050 0.00000 -2555.82009 0.00000 DYNA PRESS> 0.00000 -1061.64308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142700 UPDECI: Nonbond update at step 142720 UPDECI: Nonbond update at step 142740 UPDECI: Nonbond update at step 142760 UPDECI: Nonbond update at step 142780 DYNA> 142800 285.60000 -3769.83659 1981.95787 -5751.79446 290.48102 DYNA PROP> 21.55534 -3752.54338 2041.72040 17.29321 1934.00424 DYNA INTERN> 652.93779 924.09931 0.00000 390.21148 327.82939 DYNA EXTERN> -1800.49031 -3697.49609 0.00000 -2548.88602 0.00000 DYNA PRESS> 0.00000 -1289.33616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 142800 285.60000 -3769.83659 1981.95787 -5751.79446 290.48102 DYNA PROP> 21.55534 -3746.50422 2041.72040 23.33237 1934.00424 DYNA INTERN> 652.93779 924.09931 0.00000 390.21148 327.82939 DYNA EXTERN> -1800.49031 -3697.49609 0.00000 -2548.88602 0.00000 DYNA PRESS> 0.00000 -1289.33616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142800 UPDECI: Nonbond update at step 142820 UPDECI: Nonbond update at step 142840 UPDECI: Nonbond update at step 142860 UPDECI: Nonbond update at step 142880 DYNA> 142900 285.80000 -3771.06148 2015.71149 -5786.77297 295.42804 DYNA PROP> 21.12312 -3751.39449 2073.77797 19.66699 1843.20664 DYNA INTERN> 634.71214 949.29088 0.00000 373.79596 317.95662 DYNA EXTERN> -1823.41335 -3685.79697 0.00000 -2553.31826 0.00000 DYNA PRESS> 0.00000 -1228.80443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 142900 UPDECI: Nonbond update at step 142920 UPDECI: Nonbond update at step 142940 UPDECI: Nonbond update at step 142960 UPDECI: Nonbond update at step 142980 DYNA> 143000 286.00000 -3768.95244 1981.91216 -5750.86460 290.47432 DYNA PROP> 21.56717 -3751.20353 2041.96948 17.74891 3240.81318 DYNA INTERN> 721.87263 942.83691 0.00000 361.18475 310.18283 DYNA EXTERN> -1836.28413 -3681.34774 0.00000 -2569.30985 0.00000 DYNA PRESS> 0.00000 -2160.54212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 286.00000 -3771.27544 2024.90801 -5796.18345 296.77590 AVER PROP> 21.26204 -3751.81073 2083.30696 19.46472 2131.41851 AVER INTERN> 664.78458 944.63835 0.00000 372.78449 306.35369 AVER EXTERN> -1838.86660 -3690.02473 0.00000 -2555.85324 0.00000 AVER PRESS> 0.00000 -1420.94567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 286.00000 1.24809 25.30455 25.95403 3.70870 FLUC PROP> 0.20651 0.64927 24.72836 1.13502 737.19810 FLUC INTERN> 17.98681 19.75835 0.00000 11.86146 13.21173 FLUC EXTERN> 18.26670 16.65880 0.00000 7.14468 0.00000 FLUC PRESS> 0.00000 491.46540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15390108E-03 1.15390108E-03 E AT STEP 0 : -3752.3883 -3752.3883 CORR. COEFFICIENT : 0.51304238 0.51304238 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 143000 286.00000 -3768.95244 1981.91216 -5750.86460 290.47432 DYNA PROP> 21.56717 -3750.99828 2041.96948 17.95416 3240.81318 DYNA INTERN> 721.87263 942.83691 0.00000 361.18475 310.18283 DYNA EXTERN> -1836.28413 -3681.34774 0.00000 -2569.30985 0.00000 DYNA PRESS> 0.00000 -2160.54212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143000 UPDECI: Nonbond update at step 143020 UPDECI: Nonbond update at step 143040 UPDECI: Nonbond update at step 143060 UPDECI: Nonbond update at step 143080 DYNA> 143100 286.20000 -3769.83564 2028.10692 -5797.94256 297.24474 DYNA PROP> 21.55972 -3750.65063 2087.19614 19.18501 2443.85653 DYNA INTERN> 698.48286 920.19394 0.00000 372.37574 299.38820 DYNA EXTERN> -1838.34278 -3685.25110 0.00000 -2564.78942 0.00000 DYNA PRESS> 0.00000 -1629.23768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143100 UPDECI: Nonbond update at step 143120 UPDECI: Nonbond update at step 143140 UPDECI: Nonbond update at step 143160 UPDECI: Nonbond update at step 143180 DYNA> 143200 286.40000 -3768.51075 1988.64219 -5757.15295 291.46069 DYNA PROP> 21.59314 -3750.58209 2048.72650 17.92867 2581.73310 DYNA INTERN> 686.59431 950.13932 0.00000 356.21953 334.08961 DYNA EXTERN> -1814.64973 -3717.76674 0.00000 -2551.77923 0.00000 DYNA PRESS> 0.00000 -1721.15540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 143200 286.40000 -3768.51075 1988.64219 -5757.15295 291.46069 DYNA PROP> 21.59314 -3748.99863 2048.72650 19.51212 2581.73310 DYNA INTERN> 686.59431 950.13932 0.00000 356.21953 334.08961 DYNA EXTERN> -1814.64973 -3717.76674 0.00000 -2551.77923 0.00000 DYNA PRESS> 0.00000 -1721.15540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143200 UPDECI: Nonbond update at step 143220 UPDECI: Nonbond update at step 143240 UPDECI: Nonbond update at step 143260 UPDECI: Nonbond update at step 143280 DYNA> 143300 286.60000 -3770.16943 2036.62866 -5806.79810 298.49371 DYNA PROP> 21.31931 -3749.88149 2095.41926 20.28794 1273.79553 DYNA INTERN> 655.49036 969.03948 0.00000 374.72641 278.65918 DYNA EXTERN> -1800.73670 -3736.73738 0.00000 -2547.23946 0.00000 DYNA PRESS> 0.00000 -849.19702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143300 UPDECI: Nonbond update at step 143320 UPDECI: Nonbond update at step 143340 UPDECI: Nonbond update at step 143360 UPDECI: Nonbond update at step 143380 DYNA> 143400 286.80000 -3769.37269 2060.11354 -5829.48622 301.93572 DYNA PROP> 21.69672 -3749.86424 2120.17339 19.50844 1537.60354 DYNA INTERN> 670.52665 925.16365 0.00000 375.62369 290.01195 DYNA EXTERN> -1817.82228 -3728.59372 0.00000 -2544.39617 0.00000 DYNA PRESS> 0.00000 -1025.06903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 143400 286.80000 -3769.37269 2060.11354 -5829.48622 301.93572 DYNA PROP> 21.69672 -3743.99276 2120.17339 25.37993 1537.60354 DYNA INTERN> 670.52665 925.16365 0.00000 375.62369 290.01195 DYNA EXTERN> -1817.82228 -3728.59372 0.00000 -2544.39617 0.00000 DYNA PRESS> 0.00000 -1025.06903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143400 UPDECI: Nonbond update at step 143420 UPDECI: Nonbond update at step 143440 UPDECI: Nonbond update at step 143460 UPDECI: Nonbond update at step 143480 DYNA> 143500 287.00000 -3770.20241 2013.32607 -5783.52848 295.07842 DYNA PROP> 21.29346 -3750.29468 2072.35106 19.90773 1138.62076 DYNA INTERN> 657.31493 947.41518 0.00000 371.13706 309.20068 DYNA EXTERN> -1810.16773 -3711.08801 0.00000 -2547.34059 0.00000 DYNA PRESS> 0.00000 -759.08051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143500 UPDECI: Nonbond update at step 143520 UPDECI: Nonbond update at step 143540 UPDECI: Nonbond update at step 143560 UPDECI: Nonbond update at step 143580 DYNA> 143600 287.20000 -3768.66466 2001.36344 -5770.02810 293.32515 DYNA PROP> 21.76467 -3751.02258 2062.97785 17.64208 2168.47317 DYNA INTERN> 684.35820 958.03325 0.00000 378.98969 308.67023 DYNA EXTERN> -1834.32705 -3704.73919 0.00000 -2561.01322 0.00000 DYNA PRESS> 0.00000 -1445.64878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 143600 287.20000 -3768.66466 2001.36344 -5770.02810 293.32515 DYNA PROP> 21.76467 -3755.57651 2062.97785 13.08815 2168.47317 DYNA INTERN> 684.35820 958.03325 0.00000 378.98969 308.67023 DYNA EXTERN> -1834.32705 -3704.73919 0.00000 -2561.01322 0.00000 DYNA PRESS> 0.00000 -1445.64878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143600 UPDECI: Nonbond update at step 143620 UPDECI: Nonbond update at step 143640 UPDECI: Nonbond update at step 143660 UPDECI: Nonbond update at step 143680 DYNA> 143700 287.40000 -3770.54458 1999.16879 -5769.71338 293.00350 DYNA PROP> 21.60470 -3751.46596 2058.99294 19.07862 2095.36037 DYNA INTERN> 678.22638 949.00952 0.00000 391.45251 311.45812 DYNA EXTERN> -1818.18675 -3706.07674 0.00000 -2575.59641 0.00000 DYNA PRESS> 0.00000 -1396.90691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143700 UPDECI: Nonbond update at step 143720 UPDECI: Nonbond update at step 143740 UPDECI: Nonbond update at step 143760 UPDECI: Nonbond update at step 143780 DYNA> 143800 287.60000 -3771.71207 2013.02690 -5784.73897 295.03458 DYNA PROP> 21.48152 -3751.61708 2071.94964 20.09499 1342.37580 DYNA INTERN> 657.47930 944.22591 0.00000 397.95148 297.32208 DYNA EXTERN> -1798.25766 -3719.87776 0.00000 -2563.58231 0.00000 DYNA PRESS> 0.00000 -894.91720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 143800 287.60000 -3771.71207 2013.02690 -5784.73897 295.03458 DYNA PROP> 21.48152 -3758.93083 2071.94964 12.78123 1342.37580 DYNA INTERN> 657.47930 944.22591 0.00000 397.95148 297.32208 DYNA EXTERN> -1798.25766 -3719.87776 0.00000 -2563.58231 0.00000 DYNA PRESS> 0.00000 -894.91720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143800 UPDECI: Nonbond update at step 143820 UPDECI: Nonbond update at step 143840 UPDECI: Nonbond update at step 143860 UPDECI: Nonbond update at step 143880 DYNA> 143900 287.80000 -3769.92783 1988.56647 -5758.49430 291.44959 DYNA PROP> 21.48199 -3750.84378 2047.91959 19.08405 2000.19268 DYNA INTERN> 678.11046 961.42882 0.00000 377.60988 316.60938 DYNA EXTERN> -1846.98446 -3691.38203 0.00000 -2553.88634 0.00000 DYNA PRESS> 0.00000 -1333.46179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 143900 UPDECI: Nonbond update at step 143920 UPDECI: Nonbond update at step 143940 UPDECI: Nonbond update at step 143960 UPDECI: Nonbond update at step 143980 DYNA> 144000 288.00000 -3770.46155 2016.55652 -5787.01807 295.55189 DYNA PROP> 21.47127 -3750.92796 2075.47778 19.53359 1971.56472 DYNA INTERN> 679.88545 932.38450 0.00000 354.83580 305.66116 DYNA EXTERN> -1821.23116 -3688.65949 0.00000 -2549.89433 0.00000 DYNA PRESS> 0.00000 -1314.37648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 288.00000 -3770.43145 2027.43107 -5797.86252 297.14569 AVER PROP> 21.38858 -3750.74667 2086.48178 19.68477 2066.62956 AVER INTERN> 670.01388 943.40195 0.00000 374.49550 301.13944 AVER EXTERN> -1823.85896 -3704.88696 0.00000 -2558.16736 0.00000 AVER PRESS> 0.00000 -1377.75304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 288.00000 1.20293 24.83929 25.47175 3.64051 FLUC PROP> 0.23342 0.56513 24.13530 1.18037 743.14368 FLUC INTERN> 18.54671 20.21515 0.00000 12.06124 10.99477 FLUC EXTERN> 18.66056 15.96378 0.00000 8.82029 0.00000 FLUC PRESS> 0.00000 495.42912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.83531146E-04 -9.83531146E-04 E AT STEP 0 : -3750.2544 -3750.2544 CORR. COEFFICIENT : -0.50240045 -0.50240045 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 144000 288.00000 -3770.46155 2016.55652 -5787.01807 295.55189 DYNA PROP> 21.47127 -3751.92318 2075.47778 18.53837 1971.56472 DYNA INTERN> 679.88545 932.38450 0.00000 354.83580 305.66116 DYNA EXTERN> -1821.23116 -3688.65949 0.00000 -2549.89433 0.00000 DYNA PRESS> 0.00000 -1314.37648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144000 UPDECI: Nonbond update at step 144020 UPDECI: Nonbond update at step 144040 UPDECI: Nonbond update at step 144060 UPDECI: Nonbond update at step 144080 DYNA> 144100 288.20000 -3768.96632 2023.24916 -5792.21549 296.53278 DYNA PROP> 21.43371 -3750.88083 2082.97461 18.08549 2110.11176 DYNA INTERN> 686.96282 916.15490 0.00000 366.50768 301.45493 DYNA EXTERN> -1837.19021 -3661.20481 0.00000 -2564.90079 0.00000 DYNA PRESS> 0.00000 -1406.74117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144100 UPDECI: Nonbond update at step 144120 UPDECI: Nonbond update at step 144140 UPDECI: Nonbond update at step 144160 UPDECI: Nonbond update at step 144180 DYNA> 144200 288.40000 -3769.01670 2003.85058 -5772.86727 293.68967 DYNA PROP> 21.65500 -3751.03324 2064.26691 17.98346 2694.17968 DYNA INTERN> 702.80240 917.11238 0.00000 363.86494 306.07163 DYNA EXTERN> -1790.59411 -3712.91009 0.00000 -2559.21443 0.00000 DYNA PRESS> 0.00000 -1796.11979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 144200 288.40000 -3769.01670 2003.85058 -5772.86727 293.68967 DYNA PROP> 21.65500 -3746.21671 2064.26691 22.79999 2694.17968 DYNA INTERN> 702.80240 917.11238 0.00000 363.86494 306.07163 DYNA EXTERN> -1790.59411 -3712.91009 0.00000 -2559.21443 0.00000 DYNA PRESS> 0.00000 -1796.11979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144200 UPDECI: Nonbond update at step 144220 UPDECI: Nonbond update at step 144240 UPDECI: Nonbond update at step 144260 UPDECI: Nonbond update at step 144280 DYNA> 144300 288.60000 -3771.76729 2088.81240 -5860.57968 306.14190 DYNA PROP> 21.22947 -3751.45538 2147.10090 20.31191 3444.04472 DYNA INTERN> 683.05573 910.69208 0.00000 348.51598 290.14643 DYNA EXTERN> -1824.75222 -3701.35775 0.00000 -2566.87993 0.00000 DYNA PRESS> 0.00000 -2296.02981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144300 UPDECI: Nonbond update at step 144320 UPDECI: Nonbond update at step 144340 UPDECI: Nonbond update at step 144360 UPDECI: Nonbond update at step 144380 DYNA> 144400 288.80000 -3769.16202 2020.38843 -5789.55044 296.11350 DYNA PROP> 21.60484 -3750.92106 2080.65039 18.24095 1892.19663 DYNA INTERN> 685.28545 957.25487 0.00000 358.66747 314.21298 DYNA EXTERN> -1835.34888 -3720.47901 0.00000 -2549.14332 0.00000 DYNA PRESS> 0.00000 -1261.46442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 144400 288.80000 -3769.16202 2020.38843 -5789.55044 296.11350 DYNA PROP> 21.60484 -3751.28441 2080.65039 17.87761 1892.19663 DYNA INTERN> 685.28545 957.25487 0.00000 358.66747 314.21298 DYNA EXTERN> -1835.34888 -3720.47901 0.00000 -2549.14332 0.00000 DYNA PRESS> 0.00000 -1261.46442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144400 UPDECI: Nonbond update at step 144420 UPDECI: Nonbond update at step 144440 UPDECI: Nonbond update at step 144460 UPDECI: Nonbond update at step 144480 DYNA> 144500 289.00000 -3771.18612 2056.58765 -5827.77377 301.41896 DYNA PROP> 21.44736 -3750.64193 2115.34911 20.54419 2833.44502 DYNA INTERN> 696.30497 907.84641 0.00000 381.46485 279.06069 DYNA EXTERN> -1837.34623 -3705.89677 0.00000 -2549.20769 0.00000 DYNA PRESS> 0.00000 -1888.96335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144500 UPDECI: Nonbond update at step 144520 UPDECI: Nonbond update at step 144540 UPDECI: Nonbond update at step 144560 UPDECI: Nonbond update at step 144580 DYNA> 144600 289.20000 -3769.72715 2028.71880 -5798.44596 297.33442 DYNA PROP> 21.61122 -3751.41970 2089.40011 18.30745 3438.42136 DYNA INTERN> 682.97134 961.54664 0.00000 366.50423 310.97751 DYNA EXTERN> -1847.64832 -3715.66134 0.00000 -2557.13601 0.00000 DYNA PRESS> 0.00000 -2292.28091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 144600 289.20000 -3769.72715 2028.71880 -5798.44596 297.33442 DYNA PROP> 21.61122 -3750.91192 2089.40011 18.81523 3438.42136 DYNA INTERN> 682.97134 961.54664 0.00000 366.50423 310.97751 DYNA EXTERN> -1847.64832 -3715.66134 0.00000 -2557.13601 0.00000 DYNA PRESS> 0.00000 -2292.28091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144600 UPDECI: Nonbond update at step 144620 UPDECI: Nonbond update at step 144640 UPDECI: Nonbond update at step 144660 UPDECI: Nonbond update at step 144680 DYNA> 144700 289.40000 -3771.43078 2056.74824 -5828.17903 301.44249 DYNA PROP> 21.33806 -3750.94519 2114.43540 20.48560 2411.97245 DYNA INTERN> 672.22486 928.81702 0.00000 377.11418 313.29135 DYNA EXTERN> -1842.33871 -3720.90924 0.00000 -2556.37848 0.00000 DYNA PRESS> 0.00000 -1607.98164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144700 UPDECI: Nonbond update at step 144720 UPDECI: Nonbond update at step 144740 UPDECI: Nonbond update at step 144760 UPDECI: Nonbond update at step 144780 DYNA> 144800 289.60000 -3769.16262 2031.79701 -5800.95964 297.78557 DYNA PROP> 21.40259 -3750.34089 2090.40374 18.82173 1211.80703 DYNA INTERN> 681.38176 960.30314 0.00000 360.96303 307.21559 DYNA EXTERN> -1857.54145 -3709.01569 0.00000 -2544.26602 0.00000 DYNA PRESS> 0.00000 -807.87136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 144800 289.60000 -3769.16262 2031.79701 -5800.95964 297.78557 DYNA PROP> 21.40259 -3752.70665 2090.40374 16.45597 1211.80703 DYNA INTERN> 681.38176 960.30314 0.00000 360.96303 307.21559 DYNA EXTERN> -1857.54145 -3709.01569 0.00000 -2544.26602 0.00000 DYNA PRESS> 0.00000 -807.87136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144800 UPDECI: Nonbond update at step 144820 UPDECI: Nonbond update at step 144840 UPDECI: Nonbond update at step 144860 UPDECI: Nonbond update at step 144880 DYNA> 144900 289.80000 -3770.82819 2048.36748 -5819.19567 300.21419 DYNA PROP> 20.95902 -3749.79381 2104.44452 21.03439 3997.79368 DYNA INTERN> 679.40110 913.93066 0.00000 369.62793 284.24960 DYNA EXTERN> -1837.06750 -3673.80366 0.00000 -2555.53379 0.00000 DYNA PRESS> 0.00000 -2665.19579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 144900 UPDECI: Nonbond update at step 144920 UPDECI: Nonbond update at step 144940 UPDECI: Nonbond update at step 144960 UPDECI: Nonbond update at step 144980 DYNA> 145000 290.00000 -3767.41800 1989.31536 -5756.73336 291.55935 DYNA PROP> 21.63394 -3750.30827 2049.18770 17.10973 2777.54399 DYNA INTERN> 700.32327 968.90864 0.00000 366.97385 311.04370 DYNA EXTERN> -1815.55805 -3731.67082 0.00000 -2556.75394 0.00000 DYNA PRESS> 0.00000 -1851.69599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 290.00000 -3770.20648 2032.63014 -5802.83661 297.90768 AVER PROP> 21.36837 -3750.63714 2091.34529 19.56934 2064.82320 AVER INTERN> 674.79736 940.00297 0.00000 369.01849 301.05349 AVER EXTERN> -1828.00815 -3705.14383 0.00000 -2554.55694 0.00000 AVER PRESS> 0.00000 -1376.54880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 290.00000 1.28194 26.60420 27.29220 3.89918 FLUC PROP> 0.24519 0.55416 25.92276 1.20342 764.46890 FLUC INTERN> 18.18591 20.76077 0.00000 15.10916 11.40209 FLUC EXTERN> 16.61901 21.26738 0.00000 7.34678 0.00000 FLUC PRESS> 0.00000 509.64593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13892392E-03 1.13892392E-03 E AT STEP 0 : -3751.2072 -3751.2072 CORR. COEFFICIENT : 0.59329433 0.59329433 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 145000 290.00000 -3767.41800 1989.31536 -5756.73336 291.55935 DYNA PROP> 21.63394 -3751.69971 2049.18770 15.71829 2777.54399 DYNA INTERN> 700.32327 968.90864 0.00000 366.97385 311.04370 DYNA EXTERN> -1815.55805 -3731.67082 0.00000 -2556.75394 0.00000 DYNA PRESS> 0.00000 -1851.69599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145000 UPDECI: Nonbond update at step 145020 UPDECI: Nonbond update at step 145040 UPDECI: Nonbond update at step 145060 UPDECI: Nonbond update at step 145080 DYNA> 145100 290.20000 -3769.08537 2011.11416 -5780.19953 294.75424 DYNA PROP> 21.29404 -3750.77782 2070.03681 18.30754 1980.99197 DYNA INTERN> 686.12578 960.52129 0.00000 369.08822 299.35400 DYNA EXTERN> -1809.63506 -3723.84299 0.00000 -2561.81076 0.00000 DYNA PRESS> 0.00000 -1320.66131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145100 UPDECI: Nonbond update at step 145120 UPDECI: Nonbond update at step 145140 UPDECI: Nonbond update at step 145160 UPDECI: Nonbond update at step 145180 DYNA> 145200 290.40000 -3767.61918 2035.34182 -5802.96100 298.30511 DYNA PROP> 21.45023 -3749.93499 2094.47520 17.68419 1569.16898 DYNA INTERN> 671.79589 969.30663 0.00000 371.33361 307.67997 DYNA EXTERN> -1798.05476 -3770.21995 0.00000 -2554.80239 0.00000 DYNA PRESS> 0.00000 -1046.11265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 145200 290.40000 -3767.61918 2035.34182 -5802.96100 298.30511 DYNA PROP> 21.45023 -3753.38803 2094.47520 14.23116 1569.16898 DYNA INTERN> 671.79589 969.30663 0.00000 371.33361 307.67997 DYNA EXTERN> -1798.05476 -3770.21995 0.00000 -2554.80239 0.00000 DYNA PRESS> 0.00000 -1046.11265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145200 UPDECI: Nonbond update at step 145220 UPDECI: Nonbond update at step 145240 UPDECI: Nonbond update at step 145260 UPDECI: Nonbond update at step 145280 DYNA> 145300 290.60000 -3767.21692 1987.25473 -5754.47165 291.25734 DYNA PROP> 21.27947 -3749.36471 2046.47139 17.85221 1765.36373 DYNA INTERN> 676.27132 931.18199 0.00000 377.91750 323.17800 DYNA EXTERN> -1798.00215 -3716.43494 0.00000 -2548.58337 0.00000 DYNA PRESS> 0.00000 -1176.90915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145300 UPDECI: Nonbond update at step 145320 UPDECI: Nonbond update at step 145340 UPDECI: Nonbond update at step 145360 UPDECI: Nonbond update at step 145380 DYNA> 145400 290.80000 -3769.62591 2030.60521 -5800.23112 297.61090 DYNA PROP> 21.24770 -3750.37261 2088.76410 19.25329 2413.53849 DYNA INTERN> 670.67391 947.40849 0.00000 370.47985 292.16151 DYNA EXTERN> -1836.46126 -3674.03318 0.00000 -2570.46043 0.00000 DYNA PRESS> 0.00000 -1609.02566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 145400 290.80000 -3769.62591 2030.60521 -5800.23112 297.61090 DYNA PROP> 21.24770 -3751.97798 2088.76410 17.64793 2413.53849 DYNA INTERN> 670.67391 947.40849 0.00000 370.47985 292.16151 DYNA EXTERN> -1836.46126 -3674.03318 0.00000 -2570.46043 0.00000 DYNA PRESS> 0.00000 -1609.02566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145400 UPDECI: Nonbond update at step 145420 UPDECI: Nonbond update at step 145440 UPDECI: Nonbond update at step 145460 UPDECI: Nonbond update at step 145480 DYNA> 145500 291.00000 -3769.52201 1996.75229 -5766.27431 292.64933 DYNA PROP> 21.33941 -3751.52243 2056.43424 17.99959 2149.64565 DYNA INTERN> 663.72579 976.43619 0.00000 362.31162 316.17540 DYNA EXTERN> -1835.33830 -3659.04721 0.00000 -2590.53781 0.00000 DYNA PRESS> 0.00000 -1433.09710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145500 UPDECI: Nonbond update at step 145520 UPDECI: Nonbond update at step 145540 UPDECI: Nonbond update at step 145560 UPDECI: Nonbond update at step 145580 DYNA> 145600 291.20000 -3772.27879 2031.21897 -5803.49776 297.70085 DYNA PROP> 21.11629 -3750.97706 2088.45265 21.30173 2171.10542 DYNA INTERN> 694.49823 920.99518 0.00000 365.10982 299.05592 DYNA EXTERN> -1806.53168 -3703.03928 0.00000 -2573.58595 0.00000 DYNA PRESS> 0.00000 -1447.40361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 145600 291.20000 -3772.27879 2031.21897 -5803.49776 297.70085 DYNA PROP> 21.11629 -3758.19827 2088.45265 14.08052 2171.10542 DYNA INTERN> 694.49823 920.99518 0.00000 365.10982 299.05592 DYNA EXTERN> -1806.53168 -3703.03928 0.00000 -2573.58595 0.00000 DYNA PRESS> 0.00000 -1447.40361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145600 UPDECI: Nonbond update at step 145620 UPDECI: Nonbond update at step 145640 UPDECI: Nonbond update at step 145660 UPDECI: Nonbond update at step 145680 DYNA> 145700 291.40000 -3769.02406 2028.13437 -5797.15843 297.24877 DYNA PROP> 21.57446 -3751.03488 2087.94567 17.98918 1906.91640 DYNA INTERN> 690.88986 935.13015 0.00000 360.07947 309.74351 DYNA EXTERN> -1801.92517 -3723.46008 0.00000 -2567.61617 0.00000 DYNA PRESS> 0.00000 -1271.27760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145700 UPDECI: Nonbond update at step 145720 UPDECI: Nonbond update at step 145740 UPDECI: Nonbond update at step 145760 UPDECI: Nonbond update at step 145780 DYNA> 145800 291.60000 -3769.82528 2034.74785 -5804.57313 298.21806 DYNA PROP> 21.37710 -3750.36078 2093.96822 19.46451 2138.31445 DYNA INTERN> 659.18620 968.07155 0.00000 342.07114 310.22053 DYNA EXTERN> -1840.02173 -3691.14232 0.00000 -2552.95849 0.00000 DYNA PRESS> 0.00000 -1425.54297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 145800 291.60000 -3769.82528 2034.74785 -5804.57313 298.21806 DYNA PROP> 21.37710 -3749.61842 2093.96822 20.20686 2138.31445 DYNA INTERN> 659.18620 968.07155 0.00000 342.07114 310.22053 DYNA EXTERN> -1840.02173 -3691.14232 0.00000 -2552.95849 0.00000 DYNA PRESS> 0.00000 -1425.54297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145800 UPDECI: Nonbond update at step 145820 UPDECI: Nonbond update at step 145840 UPDECI: Nonbond update at step 145860 UPDECI: Nonbond update at step 145880 DYNA> 145900 291.80000 -3771.44387 2055.00614 -5826.45001 301.18716 DYNA PROP> 21.13514 -3749.99719 2112.84319 21.44668 1710.75735 DYNA INTERN> 688.29152 921.45584 0.00000 350.95291 307.78991 DYNA EXTERN> -1812.77101 -3727.71934 0.00000 -2554.44983 0.00000 DYNA PRESS> 0.00000 -1140.50490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 145900 UPDECI: Nonbond update at step 145920 UPDECI: Nonbond update at step 145940 UPDECI: Nonbond update at step 145960 UPDECI: Nonbond update at step 145980 DYNA> 146000 292.00000 -3769.41462 2011.21209 -5780.62671 294.76859 DYNA PROP> 21.70269 -3750.82602 2071.51254 18.58860 2163.20942 DYNA INTERN> 706.92160 946.51672 0.00000 355.44343 303.30856 DYNA EXTERN> -1837.40491 -3694.87903 0.00000 -2560.53308 0.00000 DYNA PRESS> 0.00000 -1442.13961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 292.00000 -3769.80922 2033.28767 -5803.09689 298.00405 AVER PROP> 21.24562 -3750.33767 2091.70389 19.47155 2125.54672 AVER INTERN> 670.30270 944.07714 0.00000 371.16475 305.60536 AVER EXTERN> -1815.22825 -3715.51954 0.00000 -2563.49904 0.00000 AVER PRESS> 0.00000 -1417.03115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 292.00000 1.33914 24.81948 25.61657 3.63761 FLUC PROP> 0.24439 0.62865 24.13131 1.27058 679.69832 FLUC INTERN> 18.39566 21.43406 0.00000 15.39036 11.36951 FLUC EXTERN> 18.76057 24.34159 0.00000 11.77420 0.00000 FLUC PRESS> 0.00000 453.13222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.65319912E-04 -7.65319912E-04 E AT STEP 0 : -3749.9546 -3749.9546 CORR. COEFFICIENT : -0.35143097 -0.35143097 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 146000 292.00000 -3769.41462 2011.21209 -5780.62671 294.76859 DYNA PROP> 21.70269 -3756.68099 2071.51254 12.73363 2163.20942 DYNA INTERN> 706.92160 946.51672 0.00000 355.44343 303.30856 DYNA EXTERN> -1837.40491 -3694.87903 0.00000 -2560.53308 0.00000 DYNA PRESS> 0.00000 -1442.13961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146000 UPDECI: Nonbond update at step 146020 UPDECI: Nonbond update at step 146040 UPDECI: Nonbond update at step 146060 UPDECI: Nonbond update at step 146080 DYNA> 146100 292.20000 -3770.81241 2063.85079 -5834.66321 302.48346 DYNA PROP> 21.30548 -3750.68400 2122.78181 20.12841 3153.43131 DYNA INTERN> 680.45415 949.91681 0.00000 357.47050 281.39795 DYNA EXTERN> -1815.72405 -3713.17881 0.00000 -2574.99975 0.00000 DYNA PRESS> 0.00000 -2102.28754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146100 UPDECI: Nonbond update at step 146120 UPDECI: Nonbond update at step 146140 UPDECI: Nonbond update at step 146160 UPDECI: Nonbond update at step 146180 DYNA> 146200 292.40000 -3771.64775 2030.86181 -5802.50957 297.64851 DYNA PROP> 21.38043 -3751.12223 2089.56942 20.52553 2275.26715 DYNA INTERN> 672.68235 954.30649 0.00000 359.95869 313.61821 DYNA EXTERN> -1804.30072 -3727.23538 0.00000 -2571.53921 0.00000 DYNA PRESS> 0.00000 -1516.84476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 146200 292.40000 -3771.64775 2030.86181 -5802.50957 297.64851 DYNA PROP> 21.38043 -3750.47189 2089.56942 21.17587 2275.26715 DYNA INTERN> 672.68235 954.30649 0.00000 359.95869 313.61821 DYNA EXTERN> -1804.30072 -3727.23538 0.00000 -2571.53921 0.00000 DYNA PRESS> 0.00000 -1516.84476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146200 UPDECI: Nonbond update at step 146220 UPDECI: Nonbond update at step 146240 UPDECI: Nonbond update at step 146260 UPDECI: Nonbond update at step 146280 DYNA> 146300 292.60000 -3768.56937 2003.15748 -5771.72685 293.58809 DYNA PROP> 21.76722 -3750.06748 2063.65823 18.50189 202.57874 DYNA INTERN> 666.23715 952.41884 0.00000 379.71198 322.33434 DYNA EXTERN> -1823.60547 -3709.10824 0.00000 -2559.71546 0.00000 DYNA PRESS> 0.00000 -135.05249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146300 UPDECI: Nonbond update at step 146320 UPDECI: Nonbond update at step 146340 UPDECI: Nonbond update at step 146360 UPDECI: Nonbond update at step 146380 DYNA> 146400 292.80000 -3770.28140 2033.65674 -5803.93814 298.05814 DYNA PROP> 21.35967 -3749.63041 2092.39179 20.65099 2854.75096 DYNA INTERN> 664.88724 946.99580 0.00000 378.30244 303.70868 DYNA EXTERN> -1818.98310 -3715.32764 0.00000 -2563.52157 0.00000 DYNA PRESS> 0.00000 -1903.16731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 146400 292.80000 -3770.28140 2033.65674 -5803.93814 298.05814 DYNA PROP> 21.35967 -3747.85767 2092.39179 22.42373 2854.75096 DYNA INTERN> 664.88724 946.99580 0.00000 378.30244 303.70868 DYNA EXTERN> -1818.98310 -3715.32764 0.00000 -2563.52157 0.00000 DYNA PRESS> 0.00000 -1903.16731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146400 UPDECI: Nonbond update at step 146420 UPDECI: Nonbond update at step 146440 UPDECI: Nonbond update at step 146460 UPDECI: Nonbond update at step 146480 DYNA> 146500 293.00000 -3770.09150 2059.80615 -5829.89765 301.89067 DYNA PROP> 21.30223 -3749.05762 2118.09729 21.03388 2392.08289 DYNA INTERN> 674.37279 939.07547 0.00000 357.71385 303.94438 DYNA EXTERN> -1812.80433 -3729.85757 0.00000 -2562.34224 0.00000 DYNA PRESS> 0.00000 -1594.72193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146500 UPDECI: Nonbond update at step 146520 UPDECI: Nonbond update at step 146540 UPDECI: Nonbond update at step 146560 UPDECI: Nonbond update at step 146580 DYNA> 146600 293.20000 -3768.58419 2031.49504 -5800.07923 297.74132 DYNA PROP> 21.61879 -3748.62711 2091.26199 19.95708 1515.64609 DYNA INTERN> 681.99364 912.72502 0.00000 375.09242 287.06163 DYNA EXTERN> -1785.87120 -3712.38819 0.00000 -2558.69256 0.00000 DYNA PRESS> 0.00000 -1010.43073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 146600 293.20000 -3768.58419 2031.49504 -5800.07923 297.74132 DYNA PROP> 21.61879 -3747.22224 2091.26199 21.36195 1515.64609 DYNA INTERN> 681.99364 912.72502 0.00000 375.09242 287.06163 DYNA EXTERN> -1785.87120 -3712.38819 0.00000 -2558.69256 0.00000 DYNA PRESS> 0.00000 -1010.43073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146600 UPDECI: Nonbond update at step 146620 UPDECI: Nonbond update at step 146640 UPDECI: Nonbond update at step 146660 UPDECI: Nonbond update at step 146680 DYNA> 146700 293.40000 -3766.25758 1983.49681 -5749.75439 290.70657 DYNA PROP> 21.88222 -3748.67516 2045.07091 17.58241 3734.65235 DYNA INTERN> 697.92464 951.59993 0.00000 353.89633 305.49882 DYNA EXTERN> -1795.99937 -3694.96873 0.00000 -2567.70601 0.00000 DYNA PRESS> 0.00000 -2489.76823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146700 UPDECI: Nonbond update at step 146720 UPDECI: Nonbond update at step 146740 UPDECI: Nonbond update at step 146760 UPDECI: Nonbond update at step 146780 DYNA> 146800 293.60000 -3766.94933 2002.16163 -5769.11096 293.44213 DYNA PROP> 21.53798 -3749.02497 2062.00487 17.92436 3173.91539 DYNA INTERN> 699.86059 937.63782 0.00000 385.76815 279.15817 DYNA EXTERN> -1814.95104 -3678.74473 0.00000 -2577.83992 0.00000 DYNA PRESS> 0.00000 -2115.94359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 146800 293.60000 -3766.94933 2002.16163 -5769.11096 293.44213 DYNA PROP> 21.53798 -3738.11162 2062.00487 28.83771 3173.91539 DYNA INTERN> 699.86059 937.63782 0.00000 385.76815 279.15817 DYNA EXTERN> -1814.95104 -3678.74473 0.00000 -2577.83992 0.00000 DYNA PRESS> 0.00000 -2115.94359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146800 UPDECI: Nonbond update at step 146820 UPDECI: Nonbond update at step 146840 UPDECI: Nonbond update at step 146860 UPDECI: Nonbond update at step 146880 DYNA> 146900 293.80000 -3767.47201 2032.50425 -5799.97626 297.88923 DYNA PROP> 21.37602 -3749.37764 2091.57135 18.09437 2351.67714 DYNA INTERN> 650.46338 977.63031 0.00000 363.57396 279.42697 DYNA EXTERN> -1822.83896 -3667.16970 0.00000 -2581.06224 0.00000 DYNA PRESS> 0.00000 -1567.78476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 146900 UPDECI: Nonbond update at step 146920 UPDECI: Nonbond update at step 146940 UPDECI: Nonbond update at step 146960 UPDECI: Nonbond update at step 146980 DYNA> 147000 294.00000 -3768.95241 2015.57026 -5784.52267 295.40734 DYNA PROP> 21.07015 -3748.41258 2072.59326 20.53983 1765.86343 DYNA INTERN> 659.43977 920.12300 0.00000 401.56964 313.65621 DYNA EXTERN> -1802.09021 -3698.31425 0.00000 -2578.90683 0.00000 DYNA PRESS> 0.00000 -1177.24229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 294.00000 -3769.30274 2028.87408 -5798.17682 297.35718 AVER PROP> 21.40076 -3749.58683 2088.00694 19.71590 2139.94163 AVER INTERN> 674.31426 941.43663 0.00000 367.62897 301.41377 AVER EXTERN> -1810.64967 -3704.27639 0.00000 -2568.04440 0.00000 AVER PRESS> 0.00000 -1426.62775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 294.00000 1.57586 26.33017 27.09155 3.85902 FLUC PROP> 0.27705 0.82010 25.49623 1.44347 805.36747 FLUC INTERN> 18.03547 21.10119 0.00000 13.22894 12.30265 FLUC EXTERN> 17.10041 15.84306 0.00000 7.52016 0.00000 FLUC PRESS> 0.00000 536.91164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.34026967E-03 2.34026967E-03 E AT STEP 0 : -3750.7581 -3750.7581 CORR. COEFFICIENT : 0.82377665 0.82377665 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 147000 294.00000 -3768.95241 2015.57026 -5784.52267 295.40734 DYNA PROP> 21.07015 -3745.27740 2072.59326 23.67501 1765.86343 DYNA INTERN> 659.43977 920.12300 0.00000 401.56964 313.65621 DYNA EXTERN> -1802.09021 -3698.31425 0.00000 -2578.90683 0.00000 DYNA PRESS> 0.00000 -1177.24229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147000 UPDECI: Nonbond update at step 147020 UPDECI: Nonbond update at step 147040 UPDECI: Nonbond update at step 147060 UPDECI: Nonbond update at step 147080 DYNA> 147100 294.20000 -3770.73132 2081.28107 -5852.01240 305.03809 DYNA PROP> 20.63839 -3747.72342 2136.39585 23.00790 2361.65811 DYNA INTERN> 636.92502 922.16531 0.00000 361.86151 293.63747 DYNA EXTERN> -1798.19615 -3706.85104 0.00000 -2561.55452 0.00000 DYNA PRESS> 0.00000 -1574.43874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147100 UPDECI: Nonbond update at step 147120 UPDECI: Nonbond update at step 147140 UPDECI: Nonbond update at step 147160 UPDECI: Nonbond update at step 147180 DYNA> 147200 294.40000 -3766.44981 2028.57964 -5795.02945 297.31403 DYNA PROP> 21.37007 -3747.13820 2087.46796 19.31161 3134.29178 DYNA INTERN> 661.36479 959.00176 0.00000 388.75650 296.55759 DYNA EXTERN> -1827.94551 -3719.96222 0.00000 -2552.80235 0.00000 DYNA PRESS> 0.00000 -2089.52785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 147200 294.40000 -3766.44981 2028.57964 -5795.02945 297.31403 DYNA PROP> 21.37007 -3750.75964 2087.46796 15.69017 3134.29178 DYNA INTERN> 661.36479 959.00176 0.00000 388.75650 296.55759 DYNA EXTERN> -1827.94551 -3719.96222 0.00000 -2552.80235 0.00000 DYNA PRESS> 0.00000 -2089.52785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147200 UPDECI: Nonbond update at step 147220 UPDECI: Nonbond update at step 147240 UPDECI: Nonbond update at step 147260 UPDECI: Nonbond update at step 147280 DYNA> 147300 294.60000 -3767.11712 2027.98406 -5795.10118 297.22674 DYNA PROP> 21.21290 -3746.27511 2085.87690 20.84201 2459.65254 DYNA INTERN> 684.40826 929.03871 0.00000 381.36352 287.62559 DYNA EXTERN> -1853.79110 -3678.92988 0.00000 -2544.81627 0.00000 DYNA PRESS> 0.00000 -1639.76836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147300 UPDECI: Nonbond update at step 147320 UPDECI: Nonbond update at step 147340 UPDECI: Nonbond update at step 147360 UPDECI: Nonbond update at step 147380 DYNA> 147400 294.80000 -3766.15345 2041.33822 -5807.49168 299.18396 DYNA PROP> 21.39408 -3746.15905 2100.37807 19.99440 2865.92727 DYNA INTERN> 673.19149 939.16297 0.00000 372.48031 288.52577 DYNA EXTERN> -1848.95416 -3691.70182 0.00000 -2540.19625 0.00000 DYNA PRESS> 0.00000 -1910.61818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 147400 294.80000 -3766.15345 2041.33822 -5807.49168 299.18396 DYNA PROP> 21.39408 -3750.01301 2100.37807 16.14044 2865.92727 DYNA INTERN> 673.19149 939.16297 0.00000 372.48031 288.52577 DYNA EXTERN> -1848.95416 -3691.70182 0.00000 -2540.19625 0.00000 DYNA PRESS> 0.00000 -1910.61818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147400 UPDECI: Nonbond update at step 147420 UPDECI: Nonbond update at step 147440 UPDECI: Nonbond update at step 147460 UPDECI: Nonbond update at step 147480 DYNA> 147500 295.00000 -3766.66409 2075.03043 -5841.69452 304.12198 DYNA PROP> 21.27923 -3746.44447 2133.77608 20.21962 1902.78272 DYNA INTERN> 652.35398 927.26032 0.00000 384.31999 279.76204 DYNA EXTERN> -1849.01963 -3689.97962 0.00000 -2546.39159 0.00000 DYNA PRESS> 0.00000 -1268.52181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147500 UPDECI: Nonbond update at step 147520 UPDECI: Nonbond update at step 147540 UPDECI: Nonbond update at step 147560 UPDECI: Nonbond update at step 147580 DYNA> 147600 295.20000 -3762.20602 2005.62673 -5767.83275 293.94999 DYNA PROP> 21.94849 -3745.40732 2067.83620 16.79870 1338.89930 DYNA INTERN> 690.80343 922.16654 0.00000 372.89319 313.80660 DYNA EXTERN> -1871.01663 -3664.16853 0.00000 -2532.31735 0.00000 DYNA PRESS> 0.00000 -892.59953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 147600 295.20000 -3762.20602 2005.62673 -5767.83275 293.94999 DYNA PROP> 21.94849 -3736.01760 2067.83620 26.18842 1338.89930 DYNA INTERN> 690.80343 922.16654 0.00000 372.89319 313.80660 DYNA EXTERN> -1871.01663 -3664.16853 0.00000 -2532.31735 0.00000 DYNA PRESS> 0.00000 -892.59953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147600 UPDECI: Nonbond update at step 147620 UPDECI: Nonbond update at step 147640 UPDECI: Nonbond update at step 147660 UPDECI: Nonbond update at step 147680 DYNA> 147700 295.40000 -3764.60936 2023.00433 -5787.61369 296.49689 DYNA PROP> 21.56249 -3745.39876 2083.04166 19.21060 2460.71114 DYNA INTERN> 682.72905 947.94484 0.00000 388.38442 295.52059 DYNA EXTERN> -1855.30705 -3721.95352 0.00000 -2524.93202 0.00000 DYNA PRESS> 0.00000 -1640.47409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147700 UPDECI: Nonbond update at step 147720 UPDECI: Nonbond update at step 147740 UPDECI: Nonbond update at step 147760 UPDECI: Nonbond update at step 147780 DYNA> 147800 295.60000 -3765.13455 2042.59132 -5807.72587 299.36762 DYNA PROP> 21.26487 -3745.77867 2102.02705 19.35588 2414.55098 DYNA INTERN> 655.41236 986.86173 0.00000 346.86903 291.37496 DYNA EXTERN> -1821.83787 -3722.94103 0.00000 -2543.46505 0.00000 DYNA PRESS> 0.00000 -1609.70065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 147800 295.60000 -3765.13455 2042.59132 -5807.72587 299.36762 DYNA PROP> 21.26487 -3746.28108 2102.02705 18.85347 2414.55098 DYNA INTERN> 655.41236 986.86173 0.00000 346.86903 291.37496 DYNA EXTERN> -1821.83787 -3722.94103 0.00000 -2543.46505 0.00000 DYNA PRESS> 0.00000 -1609.70065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147800 UPDECI: Nonbond update at step 147820 UPDECI: Nonbond update at step 147840 UPDECI: Nonbond update at step 147860 UPDECI: Nonbond update at step 147880 DYNA> 147900 295.80000 -3767.08709 2055.95237 -5823.03946 301.32585 DYNA PROP> 20.97489 -3746.53103 2114.37761 20.55606 1714.36548 DYNA INTERN> 628.63484 959.67767 0.00000 372.21019 292.91657 DYNA EXTERN> -1815.67307 -3703.75318 0.00000 -2557.05249 0.00000 DYNA PRESS> 0.00000 -1142.91032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 147900 UPDECI: Nonbond update at step 147920 UPDECI: Nonbond update at step 147940 UPDECI: Nonbond update at step 147960 UPDECI: Nonbond update at step 147980 DYNA> 148000 296.00000 -3767.16535 2053.81753 -5820.98287 301.01296 DYNA PROP> 21.05476 -3746.87964 2112.47356 20.28570 3252.00749 DYNA INTERN> 654.48883 962.94471 0.00000 372.45857 295.44761 DYNA EXTERN> -1808.95655 -3727.98792 0.00000 -2569.37812 0.00000 DYNA PRESS> 0.00000 -2168.00499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 296.00000 -3766.08225 2034.42040 -5800.50266 298.17006 AVER PROP> 21.34337 -3746.41325 2093.43670 19.66900 2004.69320 AVER INTERN> 667.87520 938.66148 0.00000 372.46579 301.50077 AVER EXTERN> -1827.25107 -3708.17435 0.00000 -2545.58048 0.00000 AVER PRESS> 0.00000 -1336.46213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 296.00000 1.39507 25.06302 25.64573 3.67330 FLUC PROP> 0.23511 0.98216 24.51247 1.21112 757.01587 FLUC INTERN> 18.26532 19.31449 0.00000 13.73056 11.70171 FLUC EXTERN> 23.55944 20.51735 0.00000 15.09024 0.00000 FLUC PRESS> 0.00000 504.67724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.04945083E-03 2.04945083E-03 E AT STEP 0 : -3747.4390 -3747.4390 CORR. COEFFICIENT : 0.60237188 0.60237188 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 148000 296.00000 -3767.16535 2053.81753 -5820.98287 301.01296 DYNA PROP> 21.05476 -3748.82900 2112.47356 18.33635 3252.00749 DYNA INTERN> 654.48883 962.94471 0.00000 372.45857 295.44761 DYNA EXTERN> -1808.95655 -3727.98792 0.00000 -2569.37812 0.00000 DYNA PRESS> 0.00000 -2168.00499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148000 UPDECI: Nonbond update at step 148020 UPDECI: Nonbond update at step 148040 UPDECI: Nonbond update at step 148060 UPDECI: Nonbond update at step 148080 DYNA> 148100 296.20000 -3766.09949 1999.66543 -5765.76493 293.07628 DYNA PROP> 21.41227 -3746.47392 2059.08364 19.62557 1949.87365 DYNA INTERN> 680.83063 911.01903 0.00000 399.03677 309.57553 DYNA EXTERN> -1786.87539 -3717.82457 0.00000 -2561.52692 0.00000 DYNA PRESS> 0.00000 -1299.91577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148100 UPDECI: Nonbond update at step 148120 UPDECI: Nonbond update at step 148140 UPDECI: Nonbond update at step 148160 UPDECI: Nonbond update at step 148180 DYNA> 148200 296.40000 -3767.08795 1989.08931 -5756.17726 291.52622 DYNA PROP> 21.25980 -3746.84618 2048.05189 20.24177 1343.64296 DYNA INTERN> 658.64119 993.91223 0.00000 386.92211 293.99041 DYNA EXTERN> -1774.45116 -3738.95796 0.00000 -2576.23408 0.00000 DYNA PRESS> 0.00000 -895.76197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 148200 296.40000 -3767.08795 1989.08931 -5756.17726 291.52622 DYNA PROP> 21.25980 -3746.96640 2048.05189 20.12155 1343.64296 DYNA INTERN> 658.64119 993.91223 0.00000 386.92211 293.99041 DYNA EXTERN> -1774.45116 -3738.95796 0.00000 -2576.23408 0.00000 DYNA PRESS> 0.00000 -895.76197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148200 UPDECI: Nonbond update at step 148220 UPDECI: Nonbond update at step 148240 UPDECI: Nonbond update at step 148260 UPDECI: Nonbond update at step 148280 DYNA> 148300 296.60000 -3763.75571 2023.60134 -5787.35705 296.58439 DYNA PROP> 21.67196 -3745.98148 2084.24992 17.77423 -262.81117 DYNA INTERN> 676.63067 905.00330 0.00000 363.30215 306.12700 DYNA EXTERN> -1775.04746 -3711.69773 0.00000 -2551.67498 0.00000 DYNA PRESS> 0.00000 175.20744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148300 UPDECI: Nonbond update at step 148320 UPDECI: Nonbond update at step 148340 UPDECI: Nonbond update at step 148360 UPDECI: Nonbond update at step 148380 DYNA> 148400 296.80000 -3764.89582 2028.27607 -5793.17189 297.26954 DYNA PROP> 21.46388 -3745.05503 2087.60119 19.84079 2270.47810 DYNA INTERN> 689.56194 938.51501 0.00000 375.02063 282.92673 DYNA EXTERN> -1824.91141 -3702.59859 0.00000 -2551.68620 0.00000 DYNA PRESS> 0.00000 -1513.65207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 148400 296.80000 -3764.89582 2028.27607 -5793.17189 297.26954 DYNA PROP> 21.46388 -3740.90494 2087.60119 23.99088 2270.47810 DYNA INTERN> 689.56194 938.51501 0.00000 375.02063 282.92673 DYNA EXTERN> -1824.91141 -3702.59859 0.00000 -2551.68620 0.00000 DYNA PRESS> 0.00000 -1513.65207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148400 UPDECI: Nonbond update at step 148420 UPDECI: Nonbond update at step 148440 UPDECI: Nonbond update at step 148460 UPDECI: Nonbond update at step 148480 DYNA> 148500 297.00000 -3764.84654 2012.63789 -5777.48443 294.97756 DYNA PROP> 21.22255 -3744.66971 2071.64650 20.17683 2303.01469 DYNA INTERN> 655.06423 997.85530 0.00000 383.02421 310.05429 DYNA EXTERN> -1868.97666 -3723.79172 0.00000 -2530.71408 0.00000 DYNA PRESS> 0.00000 -1535.34313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148500 UPDECI: Nonbond update at step 148520 UPDECI: Nonbond update at step 148540 UPDECI: Nonbond update at step 148560 UPDECI: Nonbond update at step 148580 DYNA> 148600 297.20000 -3763.90732 2053.85086 -5817.75818 301.01784 DYNA PROP> 21.35506 -3744.20901 2112.60165 19.69831 967.39387 DYNA INTERN> 658.13162 941.08915 0.00000 349.73235 313.39501 DYNA EXTERN> -1851.31728 -3697.46008 0.00000 -2531.32896 0.00000 DYNA PRESS> 0.00000 -644.92925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 148600 297.20000 -3763.90732 2053.85086 -5817.75818 301.01784 DYNA PROP> 21.35506 -3744.57102 2112.60165 19.33630 967.39387 DYNA INTERN> 658.13162 941.08915 0.00000 349.73235 313.39501 DYNA EXTERN> -1851.31728 -3697.46008 0.00000 -2531.32896 0.00000 DYNA PRESS> 0.00000 -644.92925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148600 UPDECI: Nonbond update at step 148620 UPDECI: Nonbond update at step 148640 UPDECI: Nonbond update at step 148660 UPDECI: Nonbond update at step 148680 DYNA> 148700 297.40000 -3763.95187 2016.83503 -5780.78690 295.59271 DYNA PROP> 21.45020 -3744.56365 2075.97394 19.38822 746.47125 DYNA INTERN> 657.05578 929.51252 0.00000 389.43264 320.42222 DYNA EXTERN> -1842.03678 -3709.96562 0.00000 -2525.20766 0.00000 DYNA PRESS> 0.00000 -497.64750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148700 UPDECI: Nonbond update at step 148720 UPDECI: Nonbond update at step 148740 UPDECI: Nonbond update at step 148760 UPDECI: Nonbond update at step 148780 DYNA> 148800 297.60000 -3762.69800 2013.62607 -5776.32407 295.12239 DYNA PROP> 21.69230 -3745.50551 2074.90892 17.19249 2930.11399 DYNA INTERN> 698.17447 946.72021 0.00000 381.05514 316.48976 DYNA EXTERN> -1893.64047 -3683.76452 0.00000 -2541.35866 0.00000 DYNA PRESS> 0.00000 -1953.40933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 148800 297.60000 -3762.69800 2013.62607 -5776.32407 295.12239 DYNA PROP> 21.69230 -3745.50354 2074.90892 17.19446 2930.11399 DYNA INTERN> 698.17447 946.72021 0.00000 381.05514 316.48976 DYNA EXTERN> -1893.64047 -3683.76452 0.00000 -2541.35866 0.00000 DYNA PRESS> 0.00000 -1953.40933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148800 UPDECI: Nonbond update at step 148820 UPDECI: Nonbond update at step 148840 UPDECI: Nonbond update at step 148860 UPDECI: Nonbond update at step 148880 DYNA> 148900 297.80000 -3766.65431 2060.47694 -5827.13125 301.98898 DYNA PROP> 20.96212 -3744.72968 2117.34056 21.92463 1663.68986 DYNA INTERN> 649.31639 941.98494 0.00000 363.82031 307.58077 DYNA EXTERN> -1825.55248 -3716.20302 0.00000 -2548.07815 0.00000 DYNA PRESS> 0.00000 -1109.12657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 148900 UPDECI: Nonbond update at step 148920 UPDECI: Nonbond update at step 148940 UPDECI: Nonbond update at step 148960 UPDECI: Nonbond update at step 148980 DYNA> 149000 298.00000 -3763.47819 2022.71105 -5786.18924 296.45391 DYNA PROP> 21.19504 -3744.88862 2081.85631 18.58956 3537.39912 DYNA INTERN> 671.85280 963.31948 0.00000 360.09753 306.37740 DYNA EXTERN> -1850.86443 -3683.70706 0.00000 -2553.26496 0.00000 DYNA PRESS> 0.00000 -2358.26608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 298.00000 -3764.99936 2035.31323 -5800.31258 298.30092 AVER PROP> 21.34300 -3745.30202 2094.41645 19.69733 2126.18136 AVER INTERN> 667.92325 940.39772 0.00000 374.02942 303.31602 AVER EXTERN> -1827.56886 -3711.17532 0.00000 -2547.23481 0.00000 AVER PRESS> 0.00000 -1417.45424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 298.00000 1.38480 25.59845 25.91913 3.75178 FLUC PROP> 0.19933 0.90580 24.98986 1.12659 667.47739 FLUC INTERN> 17.17858 21.01188 0.00000 12.47398 12.57911 FLUC EXTERN> 31.18409 14.72783 0.00000 15.95826 0.00000 FLUC PRESS> 0.00000 444.98493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30515462E-03 2.30515462E-03 E AT STEP 0 : -3746.4558 -3746.4558 CORR. COEFFICIENT : 0.73464681 0.73464681 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 149000 298.00000 -3763.47819 2022.71105 -5786.18924 296.45391 DYNA PROP> 21.19504 -3752.02294 2081.85631 11.45525 3537.39912 DYNA INTERN> 671.85280 963.31948 0.00000 360.09753 306.37740 DYNA EXTERN> -1850.86443 -3683.70706 0.00000 -2553.26496 0.00000 DYNA PRESS> 0.00000 -2358.26608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149000 UPDECI: Nonbond update at step 149020 UPDECI: Nonbond update at step 149040 UPDECI: Nonbond update at step 149060 UPDECI: Nonbond update at step 149080 DYNA> 149100 298.20000 -3764.37657 2039.70613 -5804.08270 298.94475 DYNA PROP> 21.23379 -3745.17197 2098.95944 19.20460 1421.85845 DYNA INTERN> 653.10090 923.35334 0.00000 375.59642 310.42701 DYNA EXTERN> -1807.45746 -3711.69128 0.00000 -2547.41162 0.00000 DYNA PRESS> 0.00000 -947.90564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149100 UPDECI: Nonbond update at step 149120 UPDECI: Nonbond update at step 149140 UPDECI: Nonbond update at step 149160 UPDECI: Nonbond update at step 149180 DYNA> 149200 298.40000 -3763.00849 1993.29682 -5756.30531 292.14288 DYNA PROP> 21.86142 -3745.53180 2054.68238 17.47669 1170.91822 DYNA INTERN> 720.78523 939.88967 0.00000 366.87094 303.15072 DYNA EXTERN> -1826.35666 -3711.76510 0.00000 -2548.88011 0.00000 DYNA PRESS> 0.00000 -780.61215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 149200 298.40000 -3763.00849 1993.29682 -5756.30531 292.14288 DYNA PROP> 21.86142 -3738.61752 2054.68238 24.39096 1170.91822 DYNA INTERN> 720.78523 939.88967 0.00000 366.87094 303.15072 DYNA EXTERN> -1826.35666 -3711.76510 0.00000 -2548.88011 0.00000 DYNA PRESS> 0.00000 -780.61215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149200 UPDECI: Nonbond update at step 149220 UPDECI: Nonbond update at step 149240 UPDECI: Nonbond update at step 149260 UPDECI: Nonbond update at step 149280 DYNA> 149300 298.60000 -3765.47938 2091.01144 -5856.49082 306.46420 DYNA PROP> 21.24689 -3745.41507 2149.46917 20.06431 1564.84076 DYNA INTERN> 656.81942 930.22800 0.00000 347.69010 287.22753 DYNA EXTERN> -1832.56242 -3694.72164 0.00000 -2551.17181 0.00000 DYNA PRESS> 0.00000 -1043.22717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149300 UPDECI: Nonbond update at step 149320 UPDECI: Nonbond update at step 149340 UPDECI: Nonbond update at step 149360 UPDECI: Nonbond update at step 149380 DYNA> 149400 298.80000 -3763.84156 2024.30478 -5788.14633 296.68749 DYNA PROP> 21.65030 -3745.06034 2084.09002 18.78121 2444.17556 DYNA INTERN> 695.42108 945.40858 0.00000 370.00294 302.09714 DYNA EXTERN> -1840.63052 -3707.20578 0.00000 -2553.23979 0.00000 DYNA PRESS> 0.00000 -1629.45038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 149400 298.80000 -3763.84156 2024.30478 -5788.14633 296.68749 DYNA PROP> 21.65030 -3752.91934 2084.09002 10.92222 2444.17556 DYNA INTERN> 695.42108 945.40858 0.00000 370.00294 302.09714 DYNA EXTERN> -1840.63052 -3707.20578 0.00000 -2553.23979 0.00000 DYNA PRESS> 0.00000 -1629.45038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149400 UPDECI: Nonbond update at step 149420 UPDECI: Nonbond update at step 149440 UPDECI: Nonbond update at step 149460 UPDECI: Nonbond update at step 149480 DYNA> 149500 299.00000 -3763.00745 2004.70568 -5767.71314 293.81500 DYNA PROP> 21.57531 -3744.97071 2064.12466 18.03674 2414.96509 DYNA INTERN> 678.25564 962.89946 0.00000 363.31667 322.52814 DYNA EXTERN> -1839.14493 -3706.65776 0.00000 -2548.91037 0.00000 DYNA PRESS> 0.00000 -1609.97672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149500 UPDECI: Nonbond update at step 149520 UPDECI: Nonbond update at step 149540 UPDECI: Nonbond update at step 149560 UPDECI: Nonbond update at step 149580 DYNA> 149600 299.20000 -3763.75654 2032.33376 -5796.09030 297.86424 DYNA PROP> 21.44720 -3745.31676 2091.93569 18.43978 2129.79763 DYNA INTERN> 672.06973 948.53701 0.00000 364.40857 296.19274 DYNA EXTERN> -1796.16525 -3739.75338 0.00000 -2541.37971 0.00000 DYNA PRESS> 0.00000 -1419.86509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 149600 299.20000 -3763.75654 2032.33376 -5796.09030 297.86424 DYNA PROP> 21.44720 -3741.37268 2091.93569 22.38386 2129.79763 DYNA INTERN> 672.06973 948.53701 0.00000 364.40857 296.19274 DYNA EXTERN> -1796.16525 -3739.75338 0.00000 -2541.37971 0.00000 DYNA PRESS> 0.00000 -1419.86509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149600 UPDECI: Nonbond update at step 149620 UPDECI: Nonbond update at step 149640 UPDECI: Nonbond update at step 149660 UPDECI: Nonbond update at step 149680 DYNA> 149700 299.40000 -3765.86949 2029.55470 -5795.42419 297.45693 DYNA PROP> 21.51763 -3746.31910 2088.78310 19.55039 1901.41554 DYNA INTERN> 706.94048 918.11332 0.00000 373.92105 300.63449 DYNA EXTERN> -1805.29856 -3726.83239 0.00000 -2562.90257 0.00000 DYNA PRESS> 0.00000 -1267.61036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149700 UPDECI: Nonbond update at step 149720 UPDECI: Nonbond update at step 149740 UPDECI: Nonbond update at step 149760 UPDECI: Nonbond update at step 149780 DYNA> 149800 299.60000 -3765.89818 2088.15096 -5854.04914 306.04496 DYNA PROP> 21.22087 -3745.05985 2146.46035 20.83833 1813.45205 DYNA INTERN> 658.15900 909.11007 0.00000 359.91657 316.17401 DYNA EXTERN> -1806.45652 -3722.43914 0.00000 -2568.51315 0.00000 DYNA PRESS> 0.00000 -1208.96803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 149800 299.60000 -3765.89818 2088.15096 -5854.04914 306.04496 DYNA PROP> 21.22087 -3749.00196 2146.46035 16.89622 1813.45205 DYNA INTERN> 658.15900 909.11007 0.00000 359.91657 316.17401 DYNA EXTERN> -1806.45652 -3722.43914 0.00000 -2568.51315 0.00000 DYNA PRESS> 0.00000 -1208.96803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149800 UPDECI: Nonbond update at step 149820 UPDECI: Nonbond update at step 149840 UPDECI: Nonbond update at step 149860 UPDECI: Nonbond update at step 149880 DYNA> 149900 299.80000 -3764.11418 2013.51592 -5777.63010 295.10625 DYNA PROP> 21.58979 -3744.39831 2073.16214 19.71587 2292.43705 DYNA INTERN> 684.58022 917.29148 0.00000 382.54020 325.93045 DYNA EXTERN> -1827.16782 -3700.69458 0.00000 -2560.11005 0.00000 DYNA PRESS> 0.00000 -1528.29137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 149900 UPDECI: Nonbond update at step 149920 UPDECI: Nonbond update at step 149940 UPDECI: Nonbond update at step 149960 UPDECI: Nonbond update at step 149980 DYNA> 150000 300.00000 -3764.25844 2031.58759 -5795.84603 297.75488 DYNA PROP> 21.44533 -3744.55305 2090.26952 19.70539 2136.64604 DYNA INTERN> 692.33154 929.68871 0.00000 363.54469 304.23418 DYNA EXTERN> -1829.08432 -3704.92048 0.00000 -2551.64034 0.00000 DYNA PRESS> 0.00000 -1424.43069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 300.00000 -3764.81161 2034.19317 -5799.00478 298.13676 AVER PROP> 21.33501 -3745.14158 2093.19777 19.67003 2123.04773 AVER INTERN> 669.96610 939.52705 0.00000 370.75039 305.99951 AVER EXTERN> -1819.05354 -3711.68821 0.00000 -2554.50608 0.00000 AVER PRESS> 0.00000 -1415.36515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 300.00000 1.09974 25.31270 25.92010 3.70990 FLUC PROP> 0.21333 0.50918 24.78723 1.06615 725.58698 FLUC INTERN> 19.40866 19.78545 0.00000 13.74320 13.40976 FLUC EXTERN> 19.40849 20.61720 0.00000 8.44251 0.00000 FLUC PRESS> 0.00000 483.72466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.92188880E-04 3.92188880E-04 E AT STEP 0 : -3745.3379 -3745.3379 CORR. COEFFICIENT : 0.22234643 0.22234643 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 150000 300.00000 -3764.25844 2031.58759 -5795.84603 297.75488 DYNA PROP> 21.44533 -3748.71164 2090.26952 15.54680 2136.64604 DYNA INTERN> 692.33154 929.68871 0.00000 363.54469 304.23418 DYNA EXTERN> -1829.08432 -3704.92048 0.00000 -2551.64034 0.00000 DYNA PRESS> 0.00000 -1424.43069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150000 UPDECI: Nonbond update at step 150020 UPDECI: Nonbond update at step 150040 UPDECI: Nonbond update at step 150060 UPDECI: Nonbond update at step 150080 DYNA> 150100 300.20000 -3763.60372 2002.12149 -5765.72520 293.43625 DYNA PROP> 21.40626 -3745.01205 2062.13575 18.59166 1054.73671 DYNA INTERN> 670.63439 955.47688 0.00000 360.51375 312.77695 DYNA EXTERN> -1807.84000 -3710.05435 0.00000 -2547.23283 0.00000 DYNA PRESS> 0.00000 -703.15780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150100 UPDECI: Nonbond update at step 150120 UPDECI: Nonbond update at step 150140 UPDECI: Nonbond update at step 150160 UPDECI: Nonbond update at step 150180 DYNA> 150200 300.40000 -3766.05469 2064.84187 -5830.89655 302.62872 DYNA PROP> 21.14113 -3745.32623 2123.24953 20.72845 1809.79929 DYNA INTERN> 654.46974 919.47479 0.00000 351.60128 316.20828 DYNA EXTERN> -1833.50686 -3680.43113 0.00000 -2558.71265 0.00000 DYNA PRESS> 0.00000 -1206.53286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 150200 300.40000 -3766.05469 2064.84187 -5830.89655 302.62872 DYNA PROP> 21.14113 -3740.06089 2123.24953 25.99380 1809.79929 DYNA INTERN> 654.46974 919.47479 0.00000 351.60128 316.20828 DYNA EXTERN> -1833.50686 -3680.43113 0.00000 -2558.71265 0.00000 DYNA PRESS> 0.00000 -1206.53286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150200 UPDECI: Nonbond update at step 150220 UPDECI: Nonbond update at step 150240 UPDECI: Nonbond update at step 150260 UPDECI: Nonbond update at step 150280 DYNA> 150300 300.60000 -3767.65487 2055.48568 -5823.14055 301.25745 DYNA PROP> 21.01810 -3745.38348 2112.80907 22.27139 2342.98605 DYNA INTERN> 645.66687 952.90626 0.00000 383.12480 289.41161 DYNA EXTERN> -1835.24204 -3702.11212 0.00000 -2556.89592 0.00000 DYNA PRESS> 0.00000 -1561.99070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150300 UPDECI: Nonbond update at step 150320 UPDECI: Nonbond update at step 150340 UPDECI: Nonbond update at step 150360 UPDECI: Nonbond update at step 150380 DYNA> 150400 300.80000 -3763.60180 2025.22900 -5788.83080 296.82295 DYNA PROP> 21.48371 -3744.63103 2085.66746 18.97077 2410.36525 DYNA INTERN> 678.87953 975.56451 0.00000 362.22104 290.51283 DYNA EXTERN> -1852.62665 -3697.84243 0.00000 -2545.53964 0.00000 DYNA PRESS> 0.00000 -1606.91017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 150400 300.80000 -3763.60180 2025.22900 -5788.83080 296.82295 DYNA PROP> 21.48371 -3751.56488 2085.66746 12.03691 2410.36525 DYNA INTERN> 678.87953 975.56451 0.00000 362.22104 290.51283 DYNA EXTERN> -1852.62665 -3697.84243 0.00000 -2545.53964 0.00000 DYNA PRESS> 0.00000 -1606.91017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150400 UPDECI: Nonbond update at step 150420 UPDECI: Nonbond update at step 150440 UPDECI: Nonbond update at step 150460 UPDECI: Nonbond update at step 150480 DYNA> 150500 301.00000 -3763.97246 2015.19770 -5779.17016 295.35273 DYNA PROP> 21.45042 -3743.95182 2075.03761 20.02064 2654.81968 DYNA INTERN> 679.40324 943.21793 0.00000 365.71973 311.82598 DYNA EXTERN> -1819.82883 -3734.22370 0.00000 -2525.28450 0.00000 DYNA PRESS> 0.00000 -1769.87978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150500 UPDECI: Nonbond update at step 150520 UPDECI: Nonbond update at step 150540 UPDECI: Nonbond update at step 150560 UPDECI: Nonbond update at step 150580 DYNA> 150600 301.20000 -3763.10074 2032.11837 -5795.21911 297.83267 DYNA PROP> 21.58237 -3744.23604 2092.70475 18.86470 2850.85469 DYNA INTERN> 681.09375 933.75433 0.00000 363.40126 326.32349 DYNA EXTERN> -1852.24536 -3704.68970 0.00000 -2542.85686 0.00000 DYNA PRESS> 0.00000 -1900.56980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 150600 301.20000 -3763.10074 2032.11837 -5795.21911 297.83267 DYNA PROP> 21.58237 -3741.56882 2092.70475 21.53192 2850.85469 DYNA INTERN> 681.09375 933.75433 0.00000 363.40126 326.32349 DYNA EXTERN> -1852.24536 -3704.68970 0.00000 -2542.85686 0.00000 DYNA PRESS> 0.00000 -1900.56980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150600 UPDECI: Nonbond update at step 150620 UPDECI: Nonbond update at step 150640 UPDECI: Nonbond update at step 150660 UPDECI: Nonbond update at step 150680 DYNA> 150700 301.40000 -3762.67463 2051.92963 -5814.60427 300.73626 DYNA PROP> 21.53477 -3743.23192 2111.60608 19.44271 1888.48869 DYNA INTERN> 678.54042 928.54948 0.00000 359.69572 285.73561 DYNA EXTERN> -1818.08175 -3714.85098 0.00000 -2534.19277 0.00000 DYNA PRESS> 0.00000 -1258.99246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150700 UPDECI: Nonbond update at step 150720 UPDECI: Nonbond update at step 150740 UPDECI: Nonbond update at step 150760 UPDECI: Nonbond update at step 150780 DYNA> 150800 301.60000 -3765.07062 2034.15581 -5799.22643 298.13129 DYNA PROP> 21.12316 -3743.75126 2092.35800 21.31936 1663.39683 DYNA INTERN> 661.95111 954.35844 0.00000 362.68512 320.62457 DYNA EXTERN> -1828.87064 -3720.58642 0.00000 -2549.38862 0.00000 DYNA PRESS> 0.00000 -1108.93122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 150800 301.60000 -3765.07062 2034.15581 -5799.22643 298.13129 DYNA PROP> 21.12316 -3746.21032 2092.35800 18.86030 1663.39683 DYNA INTERN> 661.95111 954.35844 0.00000 362.68512 320.62457 DYNA EXTERN> -1828.87064 -3720.58642 0.00000 -2549.38862 0.00000 DYNA PRESS> 0.00000 -1108.93122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150800 UPDECI: Nonbond update at step 150820 UPDECI: Nonbond update at step 150840 UPDECI: Nonbond update at step 150860 UPDECI: Nonbond update at step 150880 DYNA> 150900 301.80000 -3763.21723 2072.11169 -5835.32892 303.69420 DYNA PROP> 21.51313 -3744.12209 2132.15698 19.09514 1412.98487 DYNA INTERN> 656.43721 941.04519 0.00000 353.27731 305.66999 DYNA EXTERN> -1816.60198 -3721.77878 0.00000 -2553.37786 0.00000 DYNA PRESS> 0.00000 -941.98992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150900 UPDECI: Nonbond update at step 150920 UPDECI: Nonbond update at step 150940 UPDECI: Nonbond update at step 150960 UPDECI: Nonbond update at step 150980 DYNA> 151000 302.00000 -3767.26213 2105.80977 -5873.07190 308.63308 DYNA PROP> 20.78149 -3744.53641 2162.03381 22.72572 1854.98650 DYNA INTERN> 646.19938 904.73171 0.00000 377.18930 311.31676 DYNA EXTERN> -1830.75794 -3732.56877 0.00000 -2549.18234 0.00000 DYNA PRESS> 0.00000 -1236.65766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 302.00000 -3764.21923 2038.31801 -5802.53724 298.74131 AVER PROP> 21.36244 -3744.42611 2097.69024 19.79311 2083.94009 AVER INTERN> 672.11169 944.14863 0.00000 363.33855 305.17703 AVER EXTERN> -1827.21139 -3714.06920 0.00000 -2546.03255 0.00000 AVER PRESS> 0.00000 -1389.29339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 302.00000 1.37111 25.00178 25.88510 3.66433 FLUC PROP> 0.24611 0.70176 24.19145 1.31590 785.01789 FLUC INTERN> 18.28139 21.34659 0.00000 11.66980 12.84119 FLUC EXTERN> 17.72061 15.20043 0.00000 10.22784 0.00000 FLUC PRESS> 0.00000 523.34526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52937860E-03 1.52937860E-03 E AT STEP 0 : -3745.1916 -3745.1916 CORR. COEFFICIENT : 0.62912409 0.62912409 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 151000 302.00000 -3767.26213 2105.80977 -5873.07190 308.63308 DYNA PROP> 20.78149 -3750.88220 2162.03381 16.37993 1854.98650 DYNA INTERN> 646.19938 904.73171 0.00000 377.18930 311.31676 DYNA EXTERN> -1830.75794 -3732.56877 0.00000 -2549.18234 0.00000 DYNA PRESS> 0.00000 -1236.65766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151000 UPDECI: Nonbond update at step 151020 UPDECI: Nonbond update at step 151040 UPDECI: Nonbond update at step 151060 UPDECI: Nonbond update at step 151080 DYNA> 151100 302.20000 -3764.62475 2041.00568 -5805.63043 299.13522 DYNA PROP> 21.15853 -3744.03949 2098.78392 20.58526 2057.93764 DYNA INTERN> 677.60351 938.22807 0.00000 371.02238 305.97202 DYNA EXTERN> -1835.03654 -3701.24433 0.00000 -2562.17554 0.00000 DYNA PRESS> 0.00000 -1371.95843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151100 UPDECI: Nonbond update at step 151120 UPDECI: Nonbond update at step 151140 UPDECI: Nonbond update at step 151160 UPDECI: Nonbond update at step 151180 DYNA> 151200 302.40000 -3763.67686 2033.03672 -5796.71358 297.96727 DYNA PROP> 21.10067 -3743.48217 2091.19361 20.19469 2001.87086 DYNA INTERN> 658.86140 964.40690 0.00000 344.90049 306.64865 DYNA EXTERN> -1818.51944 -3699.12788 0.00000 -2553.88370 0.00000 DYNA PRESS> 0.00000 -1334.58057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 151200 302.40000 -3763.67686 2033.03672 -5796.71358 297.96727 DYNA PROP> 21.10067 -3742.44020 2091.19361 21.23665 2001.87086 DYNA INTERN> 658.86140 964.40690 0.00000 344.90049 306.64865 DYNA EXTERN> -1818.51944 -3699.12788 0.00000 -2553.88370 0.00000 DYNA PRESS> 0.00000 -1334.58057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151200 UPDECI: Nonbond update at step 151220 UPDECI: Nonbond update at step 151240 UPDECI: Nonbond update at step 151260 UPDECI: Nonbond update at step 151280 DYNA> 151300 302.60000 -3763.12141 2051.89214 -5815.01355 300.73077 DYNA PROP> 21.04861 -3743.55636 2110.27101 19.56506 3080.05725 DYNA INTERN> 670.40645 932.35773 0.00000 389.71399 312.86060 DYNA EXTERN> -1847.80051 -3720.74903 0.00000 -2551.80278 0.00000 DYNA PRESS> 0.00000 -2053.37150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151300 UPDECI: Nonbond update at step 151320 UPDECI: Nonbond update at step 151340 UPDECI: Nonbond update at step 151360 UPDECI: Nonbond update at step 151380 DYNA> 151400 302.80000 -3762.06064 2035.03953 -5797.10016 298.26081 DYNA PROP> 21.34745 -3743.23511 2094.41278 18.82552 2115.30469 DYNA INTERN> 685.57964 955.85026 0.00000 378.47873 290.46607 DYNA EXTERN> -1869.89846 -3700.21952 0.00000 -2537.35688 0.00000 DYNA PRESS> 0.00000 -1410.20313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 151400 302.80000 -3762.06064 2035.03953 -5797.10016 298.26081 DYNA PROP> 21.34745 -3740.02951 2094.41278 22.03113 2115.30469 DYNA INTERN> 685.57964 955.85026 0.00000 378.47873 290.46607 DYNA EXTERN> -1869.89846 -3700.21952 0.00000 -2537.35688 0.00000 DYNA PRESS> 0.00000 -1410.20313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151400 UPDECI: Nonbond update at step 151420 UPDECI: Nonbond update at step 151440 UPDECI: Nonbond update at step 151460 UPDECI: Nonbond update at step 151480 DYNA> 151500 303.00000 -3762.75229 2056.91978 -5819.67207 301.46763 DYNA PROP> 21.01340 -3742.77739 2114.72190 19.97490 1731.07674 DYNA INTERN> 638.97062 959.55733 0.00000 358.01413 301.08936 DYNA EXTERN> -1852.05227 -3685.75610 0.00000 -2539.49513 0.00000 DYNA PRESS> 0.00000 -1154.05116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151500 UPDECI: Nonbond update at step 151520 UPDECI: Nonbond update at step 151540 UPDECI: Nonbond update at step 151560 UPDECI: Nonbond update at step 151580 DYNA> 151600 303.20000 -3761.85143 2020.83690 -5782.68833 296.17923 DYNA PROP> 21.11359 -3742.60350 2079.24265 19.24793 1149.38980 DYNA INTERN> 677.36836 934.95794 0.00000 379.33978 294.24156 DYNA EXTERN> -1837.77866 -3687.73304 0.00000 -2543.08427 0.00000 DYNA PRESS> 0.00000 -766.25986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 151600 303.20000 -3761.85143 2020.83690 -5782.68833 296.17923 DYNA PROP> 21.11359 -3746.51038 2079.24265 15.34105 1149.38980 DYNA INTERN> 677.36836 934.95794 0.00000 379.33978 294.24156 DYNA EXTERN> -1837.77866 -3687.73304 0.00000 -2543.08427 0.00000 DYNA PRESS> 0.00000 -766.25986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151600 UPDECI: Nonbond update at step 151620 UPDECI: Nonbond update at step 151640 UPDECI: Nonbond update at step 151660 UPDECI: Nonbond update at step 151680 DYNA> 151700 303.40000 -3760.91196 2019.14878 -5780.06074 295.93182 DYNA PROP> 21.29425 -3742.92447 2078.73431 17.98748 2576.60885 DYNA INTERN> 693.11804 965.52049 0.00000 364.47248 293.87334 DYNA EXTERN> -1850.57563 -3686.98786 0.00000 -2559.48161 0.00000 DYNA PRESS> 0.00000 -1717.73923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151700 UPDECI: Nonbond update at step 151720 UPDECI: Nonbond update at step 151740 UPDECI: Nonbond update at step 151760 UPDECI: Nonbond update at step 151780 DYNA> 151800 303.60000 -3764.24923 2074.49967 -5838.74890 304.04419 DYNA PROP> 20.68544 -3741.44379 2129.77453 22.80544 2742.27148 DYNA INTERN> 649.29140 927.47743 0.00000 342.94344 299.68038 DYNA EXTERN> -1821.29006 -3699.51389 0.00000 -2537.33759 0.00000 DYNA PRESS> 0.00000 -1828.18098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 151800 303.60000 -3764.24923 2074.49967 -5838.74890 304.04419 DYNA PROP> 20.68544 -3743.82954 2129.77453 20.41969 2742.27148 DYNA INTERN> 649.29140 927.47743 0.00000 342.94344 299.68038 DYNA EXTERN> -1821.29006 -3699.51389 0.00000 -2537.33759 0.00000 DYNA PRESS> 0.00000 -1828.18098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151800 UPDECI: Nonbond update at step 151820 UPDECI: Nonbond update at step 151840 UPDECI: Nonbond update at step 151860 UPDECI: Nonbond update at step 151880 DYNA> 151900 303.80000 -3760.16853 2052.50637 -5812.67490 300.82079 DYNA PROP> 21.24245 -3741.43189 2111.33278 18.73665 2127.11943 DYNA INTERN> 678.10795 965.52890 0.00000 353.28227 296.78846 DYNA EXTERN> -1857.28845 -3720.45962 0.00000 -2528.63442 0.00000 DYNA PRESS> 0.00000 -1418.07962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 151900 UPDECI: Nonbond update at step 151920 UPDECI: Nonbond update at step 151940 UPDECI: Nonbond update at step 151960 UPDECI: Nonbond update at step 151980 DYNA> 152000 304.00000 -3759.75949 1992.91342 -5752.67290 292.08669 DYNA PROP> 21.76830 -3742.60571 2053.29561 17.15378 834.11131 DYNA INTERN> 680.04023 941.43881 0.00000 390.34251 309.70358 DYNA EXTERN> -1851.03123 -3684.60081 0.00000 -2538.56600 0.00000 DYNA PRESS> 0.00000 -556.07421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 304.00000 -3762.45366 2036.29505 -5798.74871 298.44482 AVER PROP> 21.20129 -3742.98378 2094.71595 19.46988 2043.87085 AVER INTERN> 661.61368 952.07839 0.00000 366.99866 307.88411 AVER EXTERN> -1837.99400 -3703.30809 0.00000 -2546.02147 0.00000 AVER PRESS> 0.00000 -1362.58057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 304.00000 1.48293 23.71584 24.39716 3.47586 FLUC PROP> 0.22845 0.93394 23.03951 1.23663 803.39307 FLUC INTERN> 17.66437 21.35004 0.00000 14.26916 13.00495 FLUC EXTERN> 19.37587 20.79513 0.00000 10.05220 0.00000 FLUC PRESS> 0.00000 535.59538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.99623111E-03 2.99623111E-03 E AT STEP 0 : -3744.4834 -3744.4834 CORR. COEFFICIENT : 0.92611485 0.92611485 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 152000 304.00000 -3759.75949 1992.91342 -5752.67290 292.08669 DYNA PROP> 21.76830 -3741.58887 2053.29561 18.17061 834.11131 DYNA INTERN> 680.04023 941.43881 0.00000 390.34251 309.70358 DYNA EXTERN> -1851.03123 -3684.60081 0.00000 -2538.56600 0.00000 DYNA PRESS> 0.00000 -556.07421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152000 UPDECI: Nonbond update at step 152020 UPDECI: Nonbond update at step 152040 UPDECI: Nonbond update at step 152060 UPDECI: Nonbond update at step 152080 DYNA> 152100 304.20000 -3763.67065 2021.09527 -5784.76592 296.21710 DYNA PROP> 21.20928 -3742.39311 2078.02988 21.27755 1966.64486 DYNA INTERN> 679.90278 935.42605 0.00000 382.29079 319.16937 DYNA EXTERN> -1840.11611 -3709.56061 0.00000 -2551.87820 0.00000 DYNA PRESS> 0.00000 -1311.09657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152100 UPDECI: Nonbond update at step 152120 UPDECI: Nonbond update at step 152140 UPDECI: Nonbond update at step 152160 UPDECI: Nonbond update at step 152180 DYNA> 152200 304.40000 -3761.98356 2033.64236 -5795.62592 298.05603 DYNA PROP> 21.61948 -3742.85130 2092.75250 19.13226 2477.31885 DYNA INTERN> 711.05111 905.33628 0.00000 381.31569 275.65437 DYNA EXTERN> -1822.27321 -3694.11662 0.00000 -2552.59354 0.00000 DYNA PRESS> 0.00000 -1651.54590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 152200 304.40000 -3761.98356 2033.64236 -5795.62592 298.05603 DYNA PROP> 21.61948 -3748.71336 2092.75250 13.27020 2477.31885 DYNA INTERN> 711.05111 905.33628 0.00000 381.31569 275.65437 DYNA EXTERN> -1822.27321 -3694.11662 0.00000 -2552.59354 0.00000 DYNA PRESS> 0.00000 -1651.54590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152200 UPDECI: Nonbond update at step 152220 UPDECI: Nonbond update at step 152240 UPDECI: Nonbond update at step 152260 UPDECI: Nonbond update at step 152280 DYNA> 152300 304.60000 -3761.34784 1992.00722 -5753.35505 291.95388 DYNA PROP> 21.56501 -3743.01808 2051.79004 18.32975 1405.14503 DYNA INTERN> 650.27712 941.63499 0.00000 412.00557 312.31162 DYNA EXTERN> -1829.94533 -3678.74577 0.00000 -2560.89325 0.00000 DYNA PRESS> 0.00000 -936.76335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152300 UPDECI: Nonbond update at step 152320 UPDECI: Nonbond update at step 152340 UPDECI: Nonbond update at step 152360 UPDECI: Nonbond update at step 152380 DYNA> 152400 304.80000 -3761.24172 2031.64343 -5792.88515 297.76306 DYNA PROP> 21.48178 -3742.53592 2090.96995 18.70580 1642.05038 DYNA INTERN> 665.56523 968.91647 0.00000 378.72612 288.23269 DYNA EXTERN> -1833.77911 -3707.42515 0.00000 -2553.12140 0.00000 DYNA PRESS> 0.00000 -1094.70026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 152400 304.80000 -3761.24172 2031.64343 -5792.88515 297.76306 DYNA PROP> 21.48178 -3743.60440 2090.96995 17.63733 1642.05038 DYNA INTERN> 665.56523 968.91647 0.00000 378.72612 288.23269 DYNA EXTERN> -1833.77911 -3707.42515 0.00000 -2553.12140 0.00000 DYNA PRESS> 0.00000 -1094.70026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152400 UPDECI: Nonbond update at step 152420 UPDECI: Nonbond update at step 152440 UPDECI: Nonbond update at step 152460 UPDECI: Nonbond update at step 152480 DYNA> 152500 305.00000 -3763.51694 2038.79080 -5802.30774 298.81060 DYNA PROP> 20.87686 -3742.61092 2095.95645 20.90602 1648.58897 DYNA INTERN> 655.15431 939.77503 0.00000 389.08691 291.63028 DYNA EXTERN> -1836.43522 -3679.85864 0.00000 -2561.66041 0.00000 DYNA PRESS> 0.00000 -1099.05931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152500 UPDECI: Nonbond update at step 152520 UPDECI: Nonbond update at step 152540 UPDECI: Nonbond update at step 152560 UPDECI: Nonbond update at step 152580 DYNA> 152600 305.20000 -3764.13028 2072.23892 -5836.36921 303.71285 DYNA PROP> 20.93207 -3742.09178 2128.56665 22.03850 1421.86141 DYNA INTERN> 638.52945 909.84128 0.00000 397.22264 299.08268 DYNA EXTERN> -1840.31129 -3688.40051 0.00000 -2552.33345 0.00000 DYNA PRESS> 0.00000 -947.90761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 152600 305.20000 -3764.13028 2072.23892 -5836.36921 303.71285 DYNA PROP> 20.93207 -3745.14343 2128.56665 18.98686 1421.86141 DYNA INTERN> 638.52945 909.84128 0.00000 397.22264 299.08268 DYNA EXTERN> -1840.31129 -3688.40051 0.00000 -2552.33345 0.00000 DYNA PRESS> 0.00000 -947.90761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152600 UPDECI: Nonbond update at step 152620 UPDECI: Nonbond update at step 152640 UPDECI: Nonbond update at step 152660 UPDECI: Nonbond update at step 152680 DYNA> 152700 305.40000 -3763.66742 2086.48115 -5850.14857 305.80023 DYNA PROP> 20.89555 -3742.26724 2142.61366 21.40017 2621.03357 DYNA INTERN> 657.44643 925.21448 0.00000 385.17171 294.77435 DYNA EXTERN> -1851.77274 -3704.09565 0.00000 -2556.88715 0.00000 DYNA PRESS> 0.00000 -1747.35572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152700 UPDECI: Nonbond update at step 152720 UPDECI: Nonbond update at step 152740 UPDECI: Nonbond update at step 152760 UPDECI: Nonbond update at step 152780 DYNA> 152800 305.60000 -3761.01465 2050.06150 -5811.07616 300.46247 DYNA PROP> 21.19757 -3742.18641 2108.80428 18.82824 2617.91705 DYNA INTERN> 662.62308 927.57344 0.00000 357.18459 323.52524 DYNA EXTERN> -1812.91501 -3711.17961 0.00000 -2557.88787 0.00000 DYNA PRESS> 0.00000 -1745.27803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 152800 305.60000 -3761.01465 2050.06150 -5811.07616 300.46247 DYNA PROP> 21.19757 -3742.30691 2108.80428 18.70774 2617.91705 DYNA INTERN> 662.62308 927.57344 0.00000 357.18459 323.52524 DYNA EXTERN> -1812.91501 -3711.17961 0.00000 -2557.88787 0.00000 DYNA PRESS> 0.00000 -1745.27803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152800 UPDECI: Nonbond update at step 152820 UPDECI: Nonbond update at step 152840 UPDECI: Nonbond update at step 152860 UPDECI: Nonbond update at step 152880 DYNA> 152900 305.80000 -3759.78636 2024.49593 -5784.28228 296.71551 DYNA PROP> 21.40605 -3740.59969 2083.13727 19.18667 2803.67331 DYNA INTERN> 677.97683 979.52807 0.00000 370.33735 276.39120 DYNA EXTERN> -1823.18504 -3726.27397 0.00000 -2539.05673 0.00000 DYNA PRESS> 0.00000 -1869.11554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 152900 UPDECI: Nonbond update at step 152920 UPDECI: Nonbond update at step 152940 UPDECI: Nonbond update at step 152960 UPDECI: Nonbond update at step 152980 DYNA> 153000 306.00000 -3759.23751 2023.08558 -5782.32309 296.50880 DYNA PROP> 21.38399 -3741.91729 2083.35685 17.32021 3261.04765 DYNA INTERN> 668.28132 961.65921 0.00000 371.96764 298.22791 DYNA EXTERN> -1827.34306 -3711.75191 0.00000 -2543.36420 0.00000 DYNA PRESS> 0.00000 -2174.03177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 306.00000 -3761.69867 2033.92119 -5795.61987 298.09690 AVER PROP> 21.26681 -3742.22094 2092.35032 19.47773 2155.37010 AVER INTERN> 664.99487 941.74982 0.00000 379.90749 304.35061 AVER EXTERN> -1828.81613 -3705.03869 0.00000 -2552.76785 0.00000 AVER PRESS> 0.00000 -1436.91340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 306.00000 1.46682 25.24604 26.02831 3.70013 FLUC PROP> 0.25705 0.71481 24.43519 1.38269 782.00294 FLUC INTERN> 18.42491 21.47729 0.00000 12.24724 12.57320 FLUC EXTERN> 18.90863 20.70015 0.00000 7.50669 0.00000 FLUC PRESS> 0.00000 521.33529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88660844E-03 1.88660844E-03 E AT STEP 0 : -3743.1652 -3743.1652 CORR. COEFFICIENT : 0.76189992 0.76189992 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 153000 306.00000 -3759.23751 2023.08558 -5782.32309 296.50880 DYNA PROP> 21.38399 -3736.62221 2083.35685 22.61530 3261.04765 DYNA INTERN> 668.28132 961.65921 0.00000 371.96764 298.22791 DYNA EXTERN> -1827.34306 -3711.75191 0.00000 -2543.36420 0.00000 DYNA PRESS> 0.00000 -2174.03177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153000 UPDECI: Nonbond update at step 153020 UPDECI: Nonbond update at step 153040 UPDECI: Nonbond update at step 153060 UPDECI: Nonbond update at step 153080 DYNA> 153100 306.20000 -3762.47995 2041.89400 -5804.37395 299.26541 DYNA PROP> 20.94985 -3741.89672 2099.13697 20.58323 1323.26281 DYNA INTERN> 662.83274 953.18118 0.00000 370.48805 305.14999 DYNA EXTERN> -1816.04038 -3727.22727 0.00000 -2552.75827 0.00000 DYNA PRESS> 0.00000 -882.17521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153100 UPDECI: Nonbond update at step 153120 UPDECI: Nonbond update at step 153140 UPDECI: Nonbond update at step 153160 UPDECI: Nonbond update at step 153180 DYNA> 153200 306.40000 -3761.20927 2057.80372 -5819.01299 301.59719 DYNA PROP> 21.22973 -3742.44210 2116.24198 18.76717 1332.94383 DYNA INTERN> 630.07389 960.72457 0.00000 364.34506 313.50351 DYNA EXTERN> -1802.68534 -3737.09121 0.00000 -2547.88346 0.00000 DYNA PRESS> 0.00000 -888.62922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 153200 306.40000 -3761.20927 2057.80372 -5819.01299 301.59719 DYNA PROP> 21.22973 -3747.76005 2116.24198 13.44921 1332.94383 DYNA INTERN> 630.07389 960.72457 0.00000 364.34506 313.50351 DYNA EXTERN> -1802.68534 -3737.09121 0.00000 -2547.88346 0.00000 DYNA PRESS> 0.00000 -888.62922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153200 UPDECI: Nonbond update at step 153220 UPDECI: Nonbond update at step 153240 UPDECI: Nonbond update at step 153260 UPDECI: Nonbond update at step 153280 DYNA> 153300 306.60000 -3761.68179 2095.64027 -5857.32206 307.14261 DYNA PROP> 21.08178 -3741.01852 2152.89602 20.66326 2942.50471 DYNA INTERN> 673.49628 947.99282 0.00000 369.92531 273.85723 DYNA EXTERN> -1858.00785 -3706.31216 0.00000 -2558.27368 0.00000 DYNA PRESS> 0.00000 -1961.66981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153300 UPDECI: Nonbond update at step 153320 UPDECI: Nonbond update at step 153340 UPDECI: Nonbond update at step 153360 UPDECI: Nonbond update at step 153380 DYNA> 153400 306.80000 -3760.00526 2049.22224 -5809.22749 300.33946 DYNA PROP> 21.31697 -3741.09032 2108.55054 18.91494 1446.94245 DYNA INTERN> 656.04159 951.58065 0.00000 358.20248 312.48493 DYNA EXTERN> -1810.06920 -3726.32848 0.00000 -2551.13946 0.00000 DYNA PRESS> 0.00000 -964.62830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 153400 306.80000 -3760.00526 2049.22224 -5809.22749 300.33946 DYNA PROP> 21.31697 -3737.63056 2108.55054 22.37469 1446.94245 DYNA INTERN> 656.04159 951.58065 0.00000 358.20248 312.48493 DYNA EXTERN> -1810.06920 -3726.32848 0.00000 -2551.13946 0.00000 DYNA PRESS> 0.00000 -964.62830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153400 UPDECI: Nonbond update at step 153420 UPDECI: Nonbond update at step 153440 UPDECI: Nonbond update at step 153460 UPDECI: Nonbond update at step 153480 DYNA> 153500 307.00000 -3759.55654 2031.07836 -5790.63491 297.68025 DYNA PROP> 21.57613 -3740.72121 2090.21657 18.83534 1761.16626 DYNA INTERN> 675.76309 926.26366 0.00000 376.06632 288.34480 DYNA EXTERN> -1809.31025 -3695.48941 0.00000 -2552.27312 0.00000 DYNA PRESS> 0.00000 -1174.11084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153500 UPDECI: Nonbond update at step 153520 UPDECI: Nonbond update at step 153540 UPDECI: Nonbond update at step 153560 UPDECI: Nonbond update at step 153580 DYNA> 153600 307.20000 -3758.56950 2020.80985 -5779.37936 296.17527 DYNA PROP> 21.39227 -3740.55302 2080.54843 18.01648 1979.36299 DYNA INTERN> 680.51778 970.24574 0.00000 369.83457 287.29424 DYNA EXTERN> -1815.44231 -3721.81914 0.00000 -2550.01023 0.00000 DYNA PRESS> 0.00000 -1319.57532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 153600 307.20000 -3758.56950 2020.80985 -5779.37936 296.17527 DYNA PROP> 21.39227 -3733.06201 2080.54843 25.50749 1979.36299 DYNA INTERN> 680.51778 970.24574 0.00000 369.83457 287.29424 DYNA EXTERN> -1815.44231 -3721.81914 0.00000 -2550.01023 0.00000 DYNA PRESS> 0.00000 -1319.57532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153600 UPDECI: Nonbond update at step 153620 UPDECI: Nonbond update at step 153640 UPDECI: Nonbond update at step 153660 UPDECI: Nonbond update at step 153680 DYNA> 153700 307.40000 -3757.39251 1987.99777 -5745.39028 291.36624 DYNA PROP> 21.60148 -3740.41203 2048.31717 16.98048 1163.77818 DYNA INTERN> 692.93054 938.74026 0.00000 377.16009 290.96174 DYNA EXTERN> -1828.16135 -3666.17806 0.00000 -2550.84351 0.00000 DYNA PRESS> 0.00000 -775.85212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153700 UPDECI: Nonbond update at step 153720 UPDECI: Nonbond update at step 153740 UPDECI: Nonbond update at step 153760 UPDECI: Nonbond update at step 153780 DYNA> 153800 307.60000 -3761.16996 2090.11751 -5851.28747 306.33318 DYNA PROP> 21.19361 -3740.66933 2147.05464 20.50063 943.07436 DYNA INTERN> 663.42206 918.66451 0.00000 356.32557 313.75443 DYNA EXTERN> -1840.72257 -3709.31639 0.00000 -2553.41508 0.00000 DYNA PRESS> 0.00000 -628.71624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 153800 307.60000 -3761.16996 2090.11751 -5851.28747 306.33318 DYNA PROP> 21.19361 -3743.68348 2147.05464 17.48648 943.07436 DYNA INTERN> 663.42206 918.66451 0.00000 356.32557 313.75443 DYNA EXTERN> -1840.72257 -3709.31639 0.00000 -2553.41508 0.00000 DYNA PRESS> 0.00000 -628.71624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153800 UPDECI: Nonbond update at step 153820 UPDECI: Nonbond update at step 153840 UPDECI: Nonbond update at step 153860 UPDECI: Nonbond update at step 153880 DYNA> 153900 307.80000 -3758.06972 1986.17286 -5744.24257 291.09878 DYNA PROP> 21.73631 -3742.02342 2047.07184 16.04629 3131.21008 DYNA INTERN> 694.21899 976.76891 0.00000 353.92333 327.08263 DYNA EXTERN> -1831.98409 -3689.23498 0.00000 -2575.01737 0.00000 DYNA PRESS> 0.00000 -2087.47339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 153900 UPDECI: Nonbond update at step 153920 UPDECI: Nonbond update at step 153940 UPDECI: Nonbond update at step 153960 UPDECI: Nonbond update at step 153980 DYNA> 154000 308.00000 -3762.35738 2021.75787 -5784.11526 296.31421 DYNA PROP> 21.12205 -3742.20687 2079.10879 20.15051 1642.82118 DYNA INTERN> 658.15354 940.19674 0.00000 393.54649 302.14033 DYNA EXTERN> -1819.71792 -3691.06604 0.00000 -2567.36839 0.00000 DYNA PRESS> 0.00000 -1095.21412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 308.00000 -3760.59612 2041.54261 -5802.13872 299.21391 AVER PROP> 21.23429 -3741.17172 2099.81555 19.42440 2094.88475 AVER INTERN> 664.54149 943.28280 0.00000 374.29925 303.27161 AVER EXTERN> -1822.56769 -3708.92455 0.00000 -2556.04165 0.00000 AVER PRESS> 0.00000 -1396.58984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 308.00000 1.29293 26.56974 27.38229 3.89413 FLUC PROP> 0.22653 0.70559 25.95290 1.20671 716.30868 FLUC INTERN> 17.94865 21.54113 0.00000 13.17324 14.29805 FLUC EXTERN> 19.06078 19.34651 0.00000 8.05207 0.00000 FLUC PRESS> 0.00000 477.53912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.20564279E-04 8.20564279E-04 E AT STEP 0 : -3741.5824 -3741.5824 CORR. COEFFICIENT : 0.33571564 0.33571564 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 154000 308.00000 -3762.35738 2021.75787 -5784.11526 296.31421 DYNA PROP> 21.12205 -3746.50740 2079.10879 15.84998 1642.82118 DYNA INTERN> 658.15354 940.19674 0.00000 393.54649 302.14033 DYNA EXTERN> -1819.71792 -3691.06604 0.00000 -2567.36839 0.00000 DYNA PRESS> 0.00000 -1095.21412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154000 UPDECI: Nonbond update at step 154020 UPDECI: Nonbond update at step 154040 UPDECI: Nonbond update at step 154060 UPDECI: Nonbond update at step 154080 DYNA> 154100 308.20000 -3760.46930 2024.48441 -5784.95372 296.71382 DYNA PROP> 21.19558 -3741.87136 2082.56714 18.59794 1746.56013 DYNA INTERN> 673.82793 925.93278 0.00000 359.90493 319.79211 DYNA EXTERN> -1830.83635 -3674.42392 0.00000 -2559.15120 0.00000 DYNA PRESS> 0.00000 -1164.37342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154100 UPDECI: Nonbond update at step 154120 UPDECI: Nonbond update at step 154140 UPDECI: Nonbond update at step 154160 UPDECI: Nonbond update at step 154180 DYNA> 154200 308.40000 -3760.37483 2005.33766 -5765.71250 293.90762 DYNA PROP> 21.20535 -3741.24729 2062.77302 19.12755 2454.66706 DYNA INTERN> 690.95110 952.83485 0.00000 372.46825 312.04663 DYNA EXTERN> -1828.96378 -3701.52422 0.00000 -2563.52533 0.00000 DYNA PRESS> 0.00000 -1636.44470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 154200 308.40000 -3760.37483 2005.33766 -5765.71250 293.90762 DYNA PROP> 21.20535 -3737.66099 2062.77302 22.71384 2454.66706 DYNA INTERN> 690.95110 952.83485 0.00000 372.46825 312.04663 DYNA EXTERN> -1828.96378 -3701.52422 0.00000 -2563.52533 0.00000 DYNA PRESS> 0.00000 -1636.44470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154200 UPDECI: Nonbond update at step 154220 UPDECI: Nonbond update at step 154240 UPDECI: Nonbond update at step 154260 UPDECI: Nonbond update at step 154280 DYNA> 154300 308.60000 -3759.56930 2019.39394 -5778.96324 295.96775 DYNA PROP> 21.11609 -3741.44221 2077.38602 18.12709 2268.89753 DYNA INTERN> 658.40409 942.31544 0.00000 404.43211 305.64724 DYNA EXTERN> -1812.01343 -3705.30881 0.00000 -2572.43990 0.00000 DYNA PRESS> 0.00000 -1512.59835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154300 UPDECI: Nonbond update at step 154320 UPDECI: Nonbond update at step 154340 UPDECI: Nonbond update at step 154360 UPDECI: Nonbond update at step 154380 DYNA> 154400 308.80000 -3761.48944 1993.29053 -5754.77997 292.14196 DYNA PROP> 21.23669 -3741.79090 2050.82856 19.69854 2560.30341 DYNA INTERN> 685.94721 956.51010 0.00000 368.20117 310.34313 DYNA EXTERN> -1813.09448 -3695.69034 0.00000 -2566.99676 0.00000 DYNA PRESS> 0.00000 -1706.86894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 154400 308.80000 -3761.48944 1993.29053 -5754.77997 292.14196 DYNA PROP> 21.23669 -3740.36479 2050.82856 21.12464 2560.30341 DYNA INTERN> 685.94721 956.51010 0.00000 368.20117 310.34313 DYNA EXTERN> -1813.09448 -3695.69034 0.00000 -2566.99676 0.00000 DYNA PRESS> 0.00000 -1706.86894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154400 UPDECI: Nonbond update at step 154420 UPDECI: Nonbond update at step 154440 UPDECI: Nonbond update at step 154460 UPDECI: Nonbond update at step 154480 DYNA> 154500 309.00000 -3762.60455 2075.80800 -5838.41254 304.23594 DYNA PROP> 20.94374 -3740.86814 2131.94881 21.73640 2849.50235 DYNA INTERN> 658.65172 906.03098 0.00000 367.84474 311.36753 DYNA EXTERN> -1836.56375 -3685.31335 0.00000 -2560.43040 0.00000 DYNA PRESS> 0.00000 -1899.66824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154500 UPDECI: Nonbond update at step 154520 UPDECI: Nonbond update at step 154540 UPDECI: Nonbond update at step 154560 UPDECI: Nonbond update at step 154580 DYNA> 154600 309.20000 -3760.37404 2067.28652 -5827.66056 302.98701 DYNA PROP> 21.06267 -3740.06747 2124.22462 20.30657 2085.27682 DYNA INTERN> 646.43365 910.02927 0.00000 378.72609 323.38391 DYNA EXTERN> -1795.23148 -3737.30525 0.00000 -2553.69676 0.00000 DYNA PRESS> 0.00000 -1390.18454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 154600 309.20000 -3760.37404 2067.28652 -5827.66056 302.98701 DYNA PROP> 21.06267 -3740.46145 2124.22462 19.91259 2085.27682 DYNA INTERN> 646.43365 910.02927 0.00000 378.72609 323.38391 DYNA EXTERN> -1795.23148 -3737.30525 0.00000 -2553.69676 0.00000 DYNA PRESS> 0.00000 -1390.18454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154600 UPDECI: Nonbond update at step 154620 UPDECI: Nonbond update at step 154640 UPDECI: Nonbond update at step 154660 UPDECI: Nonbond update at step 154680 DYNA> 154700 309.40000 -3761.48774 1989.13934 -5750.62708 291.53355 DYNA PROP> 20.89405 -3740.66034 2045.53918 20.82741 1978.45290 DYNA INTERN> 634.77594 943.77618 0.00000 383.97159 321.44350 DYNA EXTERN> -1804.06858 -3665.82153 0.00000 -2564.70418 0.00000 DYNA PRESS> 0.00000 -1318.96860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154700 UPDECI: Nonbond update at step 154720 UPDECI: Nonbond update at step 154740 UPDECI: Nonbond update at step 154760 UPDECI: Nonbond update at step 154780 DYNA> 154800 309.60000 -3760.54001 2056.90168 -5817.44169 301.46498 DYNA PROP> 21.13860 -3740.68716 2114.05513 19.85285 1846.21567 DYNA INTERN> 646.28302 886.66667 0.00000 381.28054 306.80780 DYNA EXTERN> -1785.38727 -3694.92080 0.00000 -2558.17166 0.00000 DYNA PRESS> 0.00000 -1230.81044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 154800 309.60000 -3760.54001 2056.90168 -5817.44169 301.46498 DYNA PROP> 21.13860 -3747.13500 2114.05513 13.40501 1846.21567 DYNA INTERN> 646.28302 886.66667 0.00000 381.28054 306.80780 DYNA EXTERN> -1785.38727 -3694.92080 0.00000 -2558.17166 0.00000 DYNA PRESS> 0.00000 -1230.81044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154800 UPDECI: Nonbond update at step 154820 UPDECI: Nonbond update at step 154840 UPDECI: Nonbond update at step 154860 UPDECI: Nonbond update at step 154880 DYNA> 154900 309.80000 -3760.49972 2020.70275 -5781.20247 296.15957 DYNA PROP> 21.16258 -3741.26940 2078.15640 19.23032 2790.16476 DYNA INTERN> 669.09360 930.85561 0.00000 375.55693 334.11616 DYNA EXTERN> -1823.25341 -3680.51459 0.00000 -2587.05676 0.00000 DYNA PRESS> 0.00000 -1860.10984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 154900 UPDECI: Nonbond update at step 154920 UPDECI: Nonbond update at step 154940 UPDECI: Nonbond update at step 154960 UPDECI: Nonbond update at step 154980 DYNA> 155000 310.00000 -3759.93707 2020.46731 -5780.40437 296.12506 DYNA PROP> 21.28002 -3741.71053 2079.05230 18.22654 3066.87173 DYNA INTERN> 668.79129 930.22388 0.00000 388.79789 299.24859 DYNA EXTERN> -1815.00874 -3667.98566 0.00000 -2584.47163 0.00000 DYNA PRESS> 0.00000 -2044.58115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 310.00000 -3760.41720 2038.12380 -5798.54101 298.71284 AVER PROP> 21.16617 -3741.16447 2095.87742 19.25273 2067.68879 AVER INTERN> 661.18072 932.89054 0.00000 377.34667 310.04617 AVER EXTERN> -1814.02646 -3700.69460 0.00000 -2565.28405 0.00000 AVER PRESS> 0.00000 -1378.45919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 310.00000 1.23389 25.45673 26.14921 3.73101 FLUC PROP> 0.22599 0.50665 24.80546 1.23456 682.65179 FLUC INTERN> 17.33784 21.74155 0.00000 14.39494 12.85780 FLUC EXTERN> 17.65465 19.53864 0.00000 7.94481 0.00000 FLUC PRESS> 0.00000 455.10119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.34297480E-04 7.34297480E-04 E AT STEP 0 : -3741.5320 -3741.5320 CORR. COEFFICIENT : 0.41838099 0.41838099 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 155000 310.00000 -3759.93707 2020.46731 -5780.40437 296.12506 DYNA PROP> 21.28002 -3735.43441 2079.05230 24.50266 3066.87173 DYNA INTERN> 668.79129 930.22388 0.00000 388.79789 299.24859 DYNA EXTERN> -1815.00874 -3667.98566 0.00000 -2584.47163 0.00000 DYNA PRESS> 0.00000 -2044.58115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155000 UPDECI: Nonbond update at step 155020 UPDECI: Nonbond update at step 155040 UPDECI: Nonbond update at step 155060 UPDECI: Nonbond update at step 155080 DYNA> 155100 310.20000 -3761.26948 2042.79163 -5804.06111 299.39697 DYNA PROP> 21.17751 -3741.78182 2100.13557 19.48766 2974.13272 DYNA INTERN> 674.63542 923.30443 0.00000 380.68760 306.24146 DYNA EXTERN> -1828.77955 -3688.54847 0.00000 -2571.60199 0.00000 DYNA PRESS> 0.00000 -1982.75515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155100 UPDECI: Nonbond update at step 155120 UPDECI: Nonbond update at step 155140 UPDECI: Nonbond update at step 155160 UPDECI: Nonbond update at step 155180 DYNA> 155200 310.40000 -3759.86996 2025.13424 -5785.00420 296.80906 DYNA PROP> 21.08863 -3741.69154 2082.95041 18.17842 2189.73700 DYNA INTERN> 654.31020 938.17656 0.00000 372.04751 316.90352 DYNA EXTERN> -1818.34986 -3658.93989 0.00000 -2589.15224 0.00000 DYNA PRESS> 0.00000 -1459.82467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 155200 310.40000 -3759.86996 2025.13424 -5785.00420 296.80906 DYNA PROP> 21.08863 -3740.39986 2082.95041 19.47009 2189.73700 DYNA INTERN> 654.31020 938.17656 0.00000 372.04751 316.90352 DYNA EXTERN> -1818.34986 -3658.93989 0.00000 -2589.15224 0.00000 DYNA PRESS> 0.00000 -1459.82467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155200 UPDECI: Nonbond update at step 155220 UPDECI: Nonbond update at step 155240 UPDECI: Nonbond update at step 155260 UPDECI: Nonbond update at step 155280 DYNA> 155300 310.60000 -3760.69402 2024.05053 -5784.74454 296.65023 DYNA PROP> 20.92053 -3740.75963 2080.64752 19.93439 2858.77527 DYNA INTERN> 663.25058 948.32950 0.00000 367.30883 295.25648 DYNA EXTERN> -1807.04406 -3671.78140 0.00000 -2580.06447 0.00000 DYNA PRESS> 0.00000 -1905.85018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155300 UPDECI: Nonbond update at step 155320 UPDECI: Nonbond update at step 155340 UPDECI: Nonbond update at step 155360 UPDECI: Nonbond update at step 155380 DYNA> 155400 310.80000 -3759.67250 2050.67124 -5810.34374 300.55183 DYNA PROP> 20.96854 -3740.94937 2108.11021 18.72313 1182.13608 DYNA INTERN> 649.90472 939.88227 0.00000 366.34779 296.99227 DYNA EXTERN> -1801.15472 -3682.81155 0.00000 -2579.50452 0.00000 DYNA PRESS> 0.00000 -788.09072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 155400 310.80000 -3759.67250 2050.67124 -5810.34374 300.55183 DYNA PROP> 20.96854 -3736.33969 2108.11021 23.33281 1182.13608 DYNA INTERN> 649.90472 939.88227 0.00000 366.34779 296.99227 DYNA EXTERN> -1801.15472 -3682.81155 0.00000 -2579.50452 0.00000 DYNA PRESS> 0.00000 -788.09072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155400 UPDECI: Nonbond update at step 155420 UPDECI: Nonbond update at step 155440 UPDECI: Nonbond update at step 155460 UPDECI: Nonbond update at step 155480 DYNA> 155500 311.00000 -3759.01657 2035.93132 -5794.94789 298.39151 DYNA PROP> 21.13847 -3740.60751 2093.48674 18.40906 2120.13291 DYNA INTERN> 672.78889 933.62371 0.00000 388.02289 305.51983 DYNA EXTERN> -1835.75812 -3694.48363 0.00000 -2564.66146 0.00000 DYNA PRESS> 0.00000 -1413.42194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155500 UPDECI: Nonbond update at step 155520 UPDECI: Nonbond update at step 155540 UPDECI: Nonbond update at step 155560 UPDECI: Nonbond update at step 155580 DYNA> 155600 311.20000 -3758.69432 2021.47454 -5780.16886 296.27268 DYNA PROP> 21.07983 -3740.29338 2079.11897 18.40094 964.90201 DYNA INTERN> 662.35184 958.71005 0.00000 374.23088 307.10616 DYNA EXTERN> -1804.38976 -3718.47118 0.00000 -2559.70686 0.00000 DYNA PRESS> 0.00000 -643.26801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 155600 311.20000 -3758.69432 2021.47454 -5780.16886 296.27268 DYNA PROP> 21.07983 -3737.06667 2079.11897 21.62765 964.90201 DYNA INTERN> 662.35184 958.71005 0.00000 374.23088 307.10616 DYNA EXTERN> -1804.38976 -3718.47118 0.00000 -2559.70686 0.00000 DYNA PRESS> 0.00000 -643.26801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155600 UPDECI: Nonbond update at step 155620 UPDECI: Nonbond update at step 155640 UPDECI: Nonbond update at step 155660 UPDECI: Nonbond update at step 155680 DYNA> 155700 311.40000 -3758.20384 2074.54944 -5832.75328 304.05148 DYNA PROP> 21.35568 -3739.84724 2133.00769 18.35660 2655.18773 DYNA INTERN> 685.65704 898.99612 0.00000 363.62460 312.03054 DYNA EXTERN> -1817.84878 -3727.94757 0.00000 -2547.26523 0.00000 DYNA PRESS> 0.00000 -1770.12515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155700 UPDECI: Nonbond update at step 155720 UPDECI: Nonbond update at step 155740 UPDECI: Nonbond update at step 155760 UPDECI: Nonbond update at step 155780 DYNA> 155800 311.60000 -3759.84831 2020.04815 -5779.89647 296.06363 DYNA PROP> 21.07613 -3740.79463 2077.73841 19.05369 1763.43336 DYNA INTERN> 661.51500 949.80210 0.00000 376.58518 299.48261 DYNA EXTERN> -1826.90361 -3667.72549 0.00000 -2572.65225 0.00000 DYNA PRESS> 0.00000 -1175.62224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 155800 311.60000 -3759.84831 2020.04815 -5779.89647 296.06363 DYNA PROP> 21.07613 -3739.83255 2077.73841 20.01577 1763.43336 DYNA INTERN> 661.51500 949.80210 0.00000 376.58518 299.48261 DYNA EXTERN> -1826.90361 -3667.72549 0.00000 -2572.65225 0.00000 DYNA PRESS> 0.00000 -1175.62224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155800 UPDECI: Nonbond update at step 155820 UPDECI: Nonbond update at step 155840 UPDECI: Nonbond update at step 155860 UPDECI: Nonbond update at step 155880 DYNA> 155900 311.80000 -3761.44781 2034.96404 -5796.41185 298.24974 DYNA PROP> 21.17912 -3741.12890 2092.24431 20.31891 3754.30592 DYNA INTERN> 672.63092 930.39040 0.00000 381.25906 318.70936 DYNA EXTERN> -1830.50296 -3678.82448 0.00000 -2590.07415 0.00000 DYNA PRESS> 0.00000 -2502.87062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 155900 UPDECI: Nonbond update at step 155920 UPDECI: Nonbond update at step 155940 UPDECI: Nonbond update at step 155960 UPDECI: Nonbond update at step 155980 DYNA> 156000 312.00000 -3759.07645 2012.20260 -5771.27905 294.91376 DYNA PROP> 21.36719 -3741.40047 2071.03555 17.67598 1514.34407 DYNA INTERN> 667.89891 972.55532 0.00000 363.47998 317.05812 DYNA EXTERN> -1827.14727 -3681.08339 0.00000 -2584.04072 0.00000 DYNA PRESS> 0.00000 -1009.56271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 312.00000 -3760.09506 2037.42070 -5797.51576 298.60980 AVER PROP> 21.09765 -3740.94654 2094.87458 19.14852 2113.34294 AVER INTERN> 660.44864 931.32193 0.00000 371.29259 309.75503 AVER EXTERN> -1812.38052 -3684.76626 0.00000 -2573.18717 0.00000 AVER PRESS> 0.00000 -1408.89529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 312.00000 1.13292 25.90587 26.40015 3.79683 FLUC PROP> 0.22317 0.52077 25.31108 1.09622 724.58188 FLUC INTERN> 18.71355 20.45082 0.00000 11.28554 12.43005 FLUC EXTERN> 16.48302 16.40709 0.00000 11.60394 0.00000 FLUC PRESS> 0.00000 483.05459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.91121384E-04 9.91121384E-04 E AT STEP 0 : -3741.4426 -3741.4426 CORR. COEFFICIENT : 0.54940447 0.54940447 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 156000 312.00000 -3759.07645 2012.20260 -5771.27905 294.91376 DYNA PROP> 21.36719 -3741.71294 2071.03555 17.36351 1514.34407 DYNA INTERN> 667.89891 972.55532 0.00000 363.47998 317.05812 DYNA EXTERN> -1827.14727 -3681.08339 0.00000 -2584.04072 0.00000 DYNA PRESS> 0.00000 -1009.56271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156000 UPDECI: Nonbond update at step 156020 UPDECI: Nonbond update at step 156040 UPDECI: Nonbond update at step 156060 UPDECI: Nonbond update at step 156080 DYNA> 156100 312.20000 -3758.64606 1997.15712 -5755.80318 292.70866 DYNA PROP> 21.66648 -3741.32607 2057.25456 17.31999 2595.38401 DYNA INTERN> 679.26830 943.20730 0.00000 378.08081 321.36709 DYNA EXTERN> -1773.55199 -3725.40752 0.00000 -2578.76717 0.00000 DYNA PRESS> 0.00000 -1730.25601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156100 UPDECI: Nonbond update at step 156120 UPDECI: Nonbond update at step 156140 UPDECI: Nonbond update at step 156160 UPDECI: Nonbond update at step 156180 DYNA> 156200 312.40000 -3761.95635 2053.06613 -5815.02248 300.90283 DYNA PROP> 21.01938 -3741.00340 2109.79011 20.95295 2442.43818 DYNA INTERN> 677.46956 927.65408 0.00000 362.46931 304.66091 DYNA EXTERN> -1806.93481 -3702.97284 0.00000 -2577.36869 0.00000 DYNA PRESS> 0.00000 -1628.29212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 156200 312.40000 -3761.95635 2053.06613 -5815.02248 300.90283 DYNA PROP> 21.01938 -3743.53862 2109.79011 18.41773 2442.43818 DYNA INTERN> 677.46956 927.65408 0.00000 362.46931 304.66091 DYNA EXTERN> -1806.93481 -3702.97284 0.00000 -2577.36869 0.00000 DYNA PRESS> 0.00000 -1628.29212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156200 UPDECI: Nonbond update at step 156220 UPDECI: Nonbond update at step 156240 UPDECI: Nonbond update at step 156260 UPDECI: Nonbond update at step 156280 DYNA> 156300 312.60000 -3759.76490 2016.31764 -5776.08255 295.51688 DYNA PROP> 21.07186 -3739.77239 2073.92550 19.99251 2868.45918 DYNA INTERN> 688.67999 941.53478 0.00000 371.05102 302.15462 DYNA EXTERN> -1825.35276 -3672.08653 0.00000 -2582.06367 0.00000 DYNA PRESS> 0.00000 -1912.30612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156300 UPDECI: Nonbond update at step 156320 UPDECI: Nonbond update at step 156340 UPDECI: Nonbond update at step 156360 UPDECI: Nonbond update at step 156380 DYNA> 156400 312.80000 -3757.06262 2017.63726 -5774.69989 295.71028 DYNA PROP> 21.56340 -3739.92637 2078.23426 17.13626 2356.60814 DYNA INTERN> 673.41592 982.95606 0.00000 368.64226 274.31609 DYNA EXTERN> -1828.54901 -3674.64083 0.00000 -2570.84038 0.00000 DYNA PRESS> 0.00000 -1571.07209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 156400 312.80000 -3757.06262 2017.63726 -5774.69989 295.71028 DYNA PROP> 21.56340 -3740.91904 2078.23426 16.14358 2356.60814 DYNA INTERN> 673.41592 982.95606 0.00000 368.64226 274.31609 DYNA EXTERN> -1828.54901 -3674.64083 0.00000 -2570.84038 0.00000 DYNA PRESS> 0.00000 -1571.07209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156400 UPDECI: Nonbond update at step 156420 UPDECI: Nonbond update at step 156440 UPDECI: Nonbond update at step 156460 UPDECI: Nonbond update at step 156480 DYNA> 156500 313.00000 -3759.57554 2030.90627 -5790.48181 297.65502 DYNA PROP> 21.20053 -3740.17403 2088.99993 19.40151 1701.75886 DYNA INTERN> 669.94856 946.49878 0.00000 360.86501 313.22438 DYNA EXTERN> -1831.33532 -3673.08574 0.00000 -2576.59747 0.00000 DYNA PRESS> 0.00000 -1134.50591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156500 UPDECI: Nonbond update at step 156520 UPDECI: Nonbond update at step 156540 UPDECI: Nonbond update at step 156560 UPDECI: Nonbond update at step 156580 DYNA> 156600 313.20000 -3759.26738 2041.96775 -5801.23513 299.27622 DYNA PROP> 21.26623 -3739.49402 2100.34461 19.77336 2188.84844 DYNA INTERN> 672.57581 926.47100 0.00000 362.13520 298.44822 DYNA EXTERN> -1797.49175 -3697.73822 0.00000 -2565.63538 0.00000 DYNA PRESS> 0.00000 -1459.23229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 156600 313.20000 -3759.26738 2041.96775 -5801.23513 299.27622 DYNA PROP> 21.26623 -3738.46567 2100.34461 20.80170 2188.84844 DYNA INTERN> 672.57581 926.47100 0.00000 362.13520 298.44822 DYNA EXTERN> -1797.49175 -3697.73822 0.00000 -2565.63538 0.00000 DYNA PRESS> 0.00000 -1459.23229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156600 UPDECI: Nonbond update at step 156620 UPDECI: Nonbond update at step 156640 UPDECI: Nonbond update at step 156660 UPDECI: Nonbond update at step 156680 DYNA> 156700 313.40000 -3758.57556 2008.52711 -5767.10267 294.37507 DYNA PROP> 21.30399 -3739.20581 2067.33670 19.36976 1216.41241 DYNA INTERN> 660.36334 967.73052 0.00000 376.62482 289.77631 DYNA EXTERN> -1812.60898 -3684.91940 0.00000 -2564.06928 0.00000 DYNA PRESS> 0.00000 -810.94161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156700 UPDECI: Nonbond update at step 156720 UPDECI: Nonbond update at step 156740 UPDECI: Nonbond update at step 156760 UPDECI: Nonbond update at step 156780 DYNA> 156800 313.60000 -3758.64049 2045.94910 -5804.58959 299.85974 DYNA PROP> 21.18828 -3738.05690 2103.39843 20.58359 1697.47141 DYNA INTERN> 664.11404 943.66890 0.00000 367.20045 302.68419 DYNA EXTERN> -1844.51891 -3687.75482 0.00000 -2549.98344 0.00000 DYNA PRESS> 0.00000 -1131.64760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 156800 313.60000 -3758.64049 2045.94910 -5804.58959 299.85974 DYNA PROP> 21.18828 -3741.78401 2103.39843 16.85648 1697.47141 DYNA INTERN> 664.11404 943.66890 0.00000 367.20045 302.68419 DYNA EXTERN> -1844.51891 -3687.75482 0.00000 -2549.98344 0.00000 DYNA PRESS> 0.00000 -1131.64760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156800 UPDECI: Nonbond update at step 156820 UPDECI: Nonbond update at step 156840 UPDECI: Nonbond update at step 156860 UPDECI: Nonbond update at step 156880 DYNA> 156900 313.80000 -3755.51095 2030.17818 -5785.68912 297.54831 DYNA PROP> 21.72631 -3737.28682 2090.11489 18.22413 2929.36519 DYNA INTERN> 715.50502 940.32935 0.00000 380.86863 287.80041 DYNA EXTERN> -1851.14543 -3721.31542 0.00000 -2537.73168 0.00000 DYNA PRESS> 0.00000 -1952.91012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 156900 UPDECI: Nonbond update at step 156920 UPDECI: Nonbond update at step 156940 UPDECI: Nonbond update at step 156960 UPDECI: Nonbond update at step 156980 DYNA> 157000 314.00000 -3755.74416 2004.92305 -5760.66721 293.84685 DYNA PROP> 21.53964 -3737.77610 2064.68348 17.96806 2426.27215 DYNA INTERN> 685.99103 933.39680 0.00000 381.53223 312.09598 DYNA EXTERN> -1864.59172 -3662.76008 0.00000 -2546.33145 0.00000 DYNA PRESS> 0.00000 -1617.51477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 314.00000 -3758.97927 2031.57181 -5790.55108 297.75257 AVER PROP> 21.27294 -3739.53599 2089.90929 19.44328 2047.74751 AVER INTERN> 671.38127 939.29293 0.00000 371.55860 302.40068 AVER EXTERN> -1818.61488 -3690.24370 0.00000 -2566.32598 0.00000 AVER PRESS> 0.00000 -1365.16501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 314.00000 1.68308 27.78553 28.05880 4.07232 FLUC PROP> 0.23396 1.35968 27.27100 1.20537 773.55934 FLUC INTERN> 18.91376 19.91756 0.00000 12.08716 13.26931 FLUC EXTERN> 24.64985 22.53134 0.00000 15.95929 0.00000 FLUC PRESS> 0.00000 515.70623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.49021979E-03 4.49021979E-03 E AT STEP 0 : -3741.7833 -3741.7833 CORR. COEFFICIENT : 0.95332547 0.95332547 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 157000 314.00000 -3755.74416 2004.92305 -5760.66721 293.84685 DYNA PROP> 21.53964 -3741.45264 2064.68348 14.29152 2426.27215 DYNA INTERN> 685.99103 933.39680 0.00000 381.53223 312.09598 DYNA EXTERN> -1864.59172 -3662.76008 0.00000 -2546.33145 0.00000 DYNA PRESS> 0.00000 -1617.51477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157000 UPDECI: Nonbond update at step 157020 UPDECI: Nonbond update at step 157040 UPDECI: Nonbond update at step 157060 UPDECI: Nonbond update at step 157080 DYNA> 157100 314.20000 -3757.17262 2002.82165 -5759.99427 293.53887 DYNA PROP> 21.21090 -3738.11222 2061.16994 19.06040 1844.01829 DYNA INTERN> 658.51753 969.66422 0.00000 405.97908 294.26323 DYNA EXTERN> -1827.07389 -3704.46724 0.00000 -2556.87720 0.00000 DYNA PRESS> 0.00000 -1229.34553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157100 UPDECI: Nonbond update at step 157120 UPDECI: Nonbond update at step 157140 UPDECI: Nonbond update at step 157160 UPDECI: Nonbond update at step 157180 DYNA> 157200 314.40000 -3757.75066 2046.11752 -5803.86818 299.88443 DYNA PROP> 21.17620 -3739.09871 2104.90562 18.65195 1240.06347 DYNA INTERN> 655.23460 962.52700 0.00000 365.85592 291.05498 DYNA EXTERN> -1794.51333 -3725.58039 0.00000 -2558.44695 0.00000 DYNA PRESS> 0.00000 -826.70898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 157200 314.40000 -3757.75066 2046.11752 -5803.86818 299.88443 DYNA PROP> 21.17620 -3738.77160 2104.90562 18.97905 1240.06347 DYNA INTERN> 655.23460 962.52700 0.00000 365.85592 291.05498 DYNA EXTERN> -1794.51333 -3725.58039 0.00000 -2558.44695 0.00000 DYNA PRESS> 0.00000 -826.70898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157200 UPDECI: Nonbond update at step 157220 UPDECI: Nonbond update at step 157240 UPDECI: Nonbond update at step 157260 UPDECI: Nonbond update at step 157280 DYNA> 157300 314.60000 -3756.17641 1987.25356 -5743.42998 291.25717 DYNA PROP> 21.76111 -3739.99344 2048.10785 16.18298 2321.62608 DYNA INTERN> 703.98268 958.96297 0.00000 378.88203 311.57238 DYNA EXTERN> -1825.68833 -3701.63278 0.00000 -2569.50894 0.00000 DYNA PRESS> 0.00000 -1547.75072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157300 UPDECI: Nonbond update at step 157320 UPDECI: Nonbond update at step 157340 UPDECI: Nonbond update at step 157360 UPDECI: Nonbond update at step 157380 DYNA> 157400 314.80000 -3758.57458 2030.20306 -5788.77764 297.55196 DYNA PROP> 21.13466 -3739.88257 2088.57192 18.69201 2679.79186 DYNA INTERN> 642.21134 961.95783 0.00000 383.60622 307.86132 DYNA EXTERN> -1866.80877 -3633.64204 0.00000 -2583.96353 0.00000 DYNA PRESS> 0.00000 -1786.52791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 157400 314.80000 -3758.57458 2030.20306 -5788.77764 297.55196 DYNA PROP> 21.13466 -3744.36055 2088.57192 14.21403 2679.79186 DYNA INTERN> 642.21134 961.95783 0.00000 383.60622 307.86132 DYNA EXTERN> -1866.80877 -3633.64204 0.00000 -2583.96353 0.00000 DYNA PRESS> 0.00000 -1786.52791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157400 UPDECI: Nonbond update at step 157420 UPDECI: Nonbond update at step 157440 UPDECI: Nonbond update at step 157460 UPDECI: Nonbond update at step 157480 DYNA> 157500 315.00000 -3760.42541 2049.34957 -5809.77498 300.35812 DYNA PROP> 21.01014 -3739.20012 2106.10790 21.22528 1862.12204 DYNA INTERN> 661.76643 902.60797 0.00000 377.38054 305.31085 DYNA EXTERN> -1804.87208 -3682.00097 0.00000 -2569.96772 0.00000 DYNA PRESS> 0.00000 -1241.41470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157500 UPDECI: Nonbond update at step 157520 UPDECI: Nonbond update at step 157540 UPDECI: Nonbond update at step 157560 UPDECI: Nonbond update at step 157580 DYNA> 157600 315.20000 -3758.36631 2003.81395 -5762.18026 293.68430 DYNA PROP> 21.48161 -3739.35561 2062.76393 19.01069 2872.16674 DYNA INTERN> 700.22026 922.34654 0.00000 384.58009 295.93605 DYNA EXTERN> -1810.04593 -3671.30819 0.00000 -2583.90908 0.00000 DYNA PRESS> 0.00000 -1914.77783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 157600 315.20000 -3758.36631 2003.81395 -5762.18026 293.68430 DYNA PROP> 21.48161 -3738.73904 2062.76393 19.62726 2872.16674 DYNA INTERN> 700.22026 922.34654 0.00000 384.58009 295.93605 DYNA EXTERN> -1810.04593 -3671.30819 0.00000 -2583.90908 0.00000 DYNA PRESS> 0.00000 -1914.77783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157600 UPDECI: Nonbond update at step 157620 UPDECI: Nonbond update at step 157640 UPDECI: Nonbond update at step 157660 UPDECI: Nonbond update at step 157680 DYNA> 157700 315.40000 -3760.74046 2105.46487 -5866.20534 308.58253 DYNA PROP> 20.76450 -3738.53535 2161.27975 22.20512 2890.19442 DYNA INTERN> 654.97047 882.23647 0.00000 386.58740 295.02844 DYNA EXTERN> -1827.85414 -3676.12423 0.00000 -2581.04974 0.00000 DYNA PRESS> 0.00000 -1926.79628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157700 UPDECI: Nonbond update at step 157720 UPDECI: Nonbond update at step 157740 UPDECI: Nonbond update at step 157760 UPDECI: Nonbond update at step 157780 DYNA> 157800 315.60000 -3758.40776 2059.76635 -5818.17411 301.88483 DYNA PROP> 21.07801 -3738.42407 2117.63819 19.98368 1421.41165 DYNA INTERN> 660.72877 928.86649 0.00000 360.24500 301.50627 DYNA EXTERN> -1832.43216 -3653.42452 0.00000 -2583.66396 0.00000 DYNA PRESS> 0.00000 -947.60777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 157800 315.60000 -3758.40776 2059.76635 -5818.17411 301.88483 DYNA PROP> 21.07801 -3743.40947 2117.63819 14.99829 1421.41165 DYNA INTERN> 660.72877 928.86649 0.00000 360.24500 301.50627 DYNA EXTERN> -1832.43216 -3653.42452 0.00000 -2583.66396 0.00000 DYNA PRESS> 0.00000 -947.60777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157800 UPDECI: Nonbond update at step 157820 UPDECI: Nonbond update at step 157840 UPDECI: Nonbond update at step 157860 UPDECI: Nonbond update at step 157880 DYNA> 157900 315.80000 -3757.30900 2017.37789 -5774.68689 295.67227 DYNA PROP> 21.04351 -3738.14782 2075.75234 19.16118 2851.35471 DYNA INTERN> 647.62792 972.19497 0.00000 387.98382 289.83964 DYNA EXTERN> -1806.62169 -3685.75056 0.00000 -2579.96099 0.00000 DYNA PRESS> 0.00000 -1900.90314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 157900 UPDECI: Nonbond update at step 157920 UPDECI: Nonbond update at step 157940 UPDECI: Nonbond update at step 157960 UPDECI: Nonbond update at step 157980 DYNA> 158000 316.00000 -3757.08618 2015.00932 -5772.09549 295.32512 DYNA PROP> 21.24297 -3738.02878 2073.51176 19.05740 1936.43864 DYNA INTERN> 678.21406 936.94286 0.00000 391.22775 295.69461 DYNA EXTERN> -1830.70564 -3675.07784 0.00000 -2568.39130 0.00000 DYNA PRESS> 0.00000 -1290.95910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 316.00000 -3758.18942 2034.60670 -5792.79612 298.19737 AVER PROP> 21.17965 -3738.77470 2092.84913 19.41472 2126.27828 AVER INTERN> 668.61285 934.51761 0.00000 381.78744 301.10757 AVER EXTERN> -1822.59938 -3684.11826 0.00000 -2572.10395 0.00000 AVER PRESS> 0.00000 -1417.51886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 316.00000 1.19382 24.22964 24.85467 3.55116 FLUC PROP> 0.20997 0.71813 23.67971 1.07262 775.39899 FLUC INTERN> 17.58062 21.77412 0.00000 12.10765 13.23222 FLUC EXTERN> 18.75636 23.50026 0.00000 11.13700 0.00000 FLUC PRESS> 0.00000 516.93266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.30953014E-04 4.30953014E-04 E AT STEP 0 : -3738.9904 -3738.9904 CORR. COEFFICIENT : 0.17323601 0.17323601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 158000 316.00000 -3757.08618 2015.00932 -5772.09549 295.32512 DYNA PROP> 21.24297 -3744.07561 2073.51176 13.01057 1936.43864 DYNA INTERN> 678.21406 936.94286 0.00000 391.22775 295.69461 DYNA EXTERN> -1830.70564 -3675.07784 0.00000 -2568.39130 0.00000 DYNA PRESS> 0.00000 -1290.95910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158000 UPDECI: Nonbond update at step 158020 UPDECI: Nonbond update at step 158040 UPDECI: Nonbond update at step 158060 UPDECI: Nonbond update at step 158080 DYNA> 158100 316.20000 -3758.31515 2042.61892 -5800.93406 299.37166 DYNA PROP> 21.04642 -3737.78153 2100.11887 20.53361 3245.24807 DYNA INTERN> 697.64995 908.67462 0.00000 360.85736 324.43238 DYNA EXTERN> -1833.28180 -3681.96181 0.00000 -2577.30475 0.00000 DYNA PRESS> 0.00000 -2163.49871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158100 UPDECI: Nonbond update at step 158120 UPDECI: Nonbond update at step 158140 UPDECI: Nonbond update at step 158160 UPDECI: Nonbond update at step 158180 DYNA> 158200 316.40000 -3757.32525 2032.16549 -5789.49074 297.83958 DYNA PROP> 21.16204 -3737.40685 2090.73373 19.91840 349.56195 DYNA INTERN> 647.80400 972.62779 0.00000 342.95228 300.03898 DYNA EXTERN> -1789.27838 -3683.17310 0.00000 -2580.46232 0.00000 DYNA PRESS> 0.00000 -233.04130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 158200 316.40000 -3757.32525 2032.16549 -5789.49074 297.83958 DYNA PROP> 21.16204 -3737.88156 2090.73373 19.44369 349.56195 DYNA INTERN> 647.80400 972.62779 0.00000 342.95228 300.03898 DYNA EXTERN> -1789.27838 -3683.17310 0.00000 -2580.46232 0.00000 DYNA PRESS> 0.00000 -233.04130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158200 UPDECI: Nonbond update at step 158220 UPDECI: Nonbond update at step 158240 UPDECI: Nonbond update at step 158260 UPDECI: Nonbond update at step 158280 DYNA> 158300 316.60000 -3756.25319 2023.31828 -5779.57147 296.54291 DYNA PROP> 21.50243 -3737.46495 2083.25261 18.78824 2428.40288 DYNA INTERN> 676.49861 932.49488 0.00000 366.17263 301.60453 DYNA EXTERN> -1805.10946 -3680.11317 0.00000 -2571.11948 0.00000 DYNA PRESS> 0.00000 -1618.93526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158300 UPDECI: Nonbond update at step 158320 UPDECI: Nonbond update at step 158340 UPDECI: Nonbond update at step 158360 UPDECI: Nonbond update at step 158380 DYNA> 158400 316.80000 -3755.71407 2021.16409 -5776.87816 296.22718 DYNA PROP> 21.47044 -3736.57461 2080.67997 19.13947 2555.53770 DYNA INTERN> 680.62581 949.60650 0.00000 359.58504 295.49506 DYNA EXTERN> -1820.08574 -3680.03212 0.00000 -2562.07271 0.00000 DYNA PRESS> 0.00000 -1703.69180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 158400 316.80000 -3755.71407 2021.16409 -5776.87816 296.22718 DYNA PROP> 21.47044 -3736.51784 2080.67997 19.19623 2555.53770 DYNA INTERN> 680.62581 949.60650 0.00000 359.58504 295.49506 DYNA EXTERN> -1820.08574 -3680.03212 0.00000 -2562.07271 0.00000 DYNA PRESS> 0.00000 -1703.69180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158400 UPDECI: Nonbond update at step 158420 UPDECI: Nonbond update at step 158440 UPDECI: Nonbond update at step 158460 UPDECI: Nonbond update at step 158480 DYNA> 158500 317.00000 -3754.30829 2015.32311 -5769.63140 295.37112 DYNA PROP> 21.86634 -3736.98177 2076.51174 17.32652 1052.53890 DYNA INTERN> 682.45057 934.20611 0.00000 368.34467 316.44275 DYNA EXTERN> -1806.40695 -3700.89768 0.00000 -2563.77088 0.00000 DYNA PRESS> 0.00000 -701.69260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158500 UPDECI: Nonbond update at step 158520 UPDECI: Nonbond update at step 158540 UPDECI: Nonbond update at step 158560 UPDECI: Nonbond update at step 158580 DYNA> 158600 317.20000 -3756.17534 2021.01215 -5777.18750 296.20492 DYNA PROP> 21.52073 -3736.33943 2079.79998 19.83591 1916.95352 DYNA INTERN> 691.30859 946.78509 0.00000 349.84747 315.45242 DYNA EXTERN> -1849.87942 -3669.68908 0.00000 -2561.01257 0.00000 DYNA PRESS> 0.00000 -1277.96901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 158600 317.20000 -3756.17534 2021.01215 -5777.18750 296.20492 DYNA PROP> 21.52073 -3737.94801 2079.79998 18.22734 1916.95352 DYNA INTERN> 691.30859 946.78509 0.00000 349.84747 315.45242 DYNA EXTERN> -1849.87942 -3669.68908 0.00000 -2561.01257 0.00000 DYNA PRESS> 0.00000 -1277.96901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158600 UPDECI: Nonbond update at step 158620 UPDECI: Nonbond update at step 158640 UPDECI: Nonbond update at step 158660 UPDECI: Nonbond update at step 158680 DYNA> 158700 317.40000 -3758.09913 2023.99978 -5782.09891 296.64279 DYNA PROP> 21.27424 -3737.52785 2081.73074 20.57128 2100.40450 DYNA INTERN> 673.58357 920.67012 0.00000 364.08736 322.48397 DYNA EXTERN> -1791.03487 -3695.06074 0.00000 -2576.82832 0.00000 DYNA PRESS> 0.00000 -1400.26967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158700 UPDECI: Nonbond update at step 158720 UPDECI: Nonbond update at step 158740 UPDECI: Nonbond update at step 158760 UPDECI: Nonbond update at step 158780 DYNA> 158800 317.60000 -3754.65596 2002.20297 -5756.85893 293.44819 DYNA PROP> 21.75062 -3738.06439 2063.05662 16.59157 2698.15818 DYNA INTERN> 685.60395 961.03932 0.00000 350.03633 317.69926 DYNA EXTERN> -1815.59260 -3658.92427 0.00000 -2596.72092 0.00000 DYNA PRESS> 0.00000 -1798.77212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 158800 317.60000 -3754.65596 2002.20297 -5756.85893 293.44819 DYNA PROP> 21.75062 -3735.37968 2063.05662 19.27628 2698.15818 DYNA INTERN> 685.60395 961.03932 0.00000 350.03633 317.69926 DYNA EXTERN> -1815.59260 -3658.92427 0.00000 -2596.72092 0.00000 DYNA PRESS> 0.00000 -1798.77212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158800 UPDECI: Nonbond update at step 158820 UPDECI: Nonbond update at step 158840 UPDECI: Nonbond update at step 158860 UPDECI: Nonbond update at step 158880 DYNA> 158900 317.80000 -3755.80432 2026.61649 -5782.42081 297.02630 DYNA PROP> 21.23695 -3737.62948 2086.02246 18.17484 2010.69849 DYNA INTERN> 663.06162 953.44168 0.00000 365.40161 313.67523 DYNA EXTERN> -1807.64331 -3682.65251 0.00000 -2587.70512 0.00000 DYNA PRESS> 0.00000 -1340.46566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 158900 UPDECI: Nonbond update at step 158920 UPDECI: Nonbond update at step 158940 UPDECI: Nonbond update at step 158960 UPDECI: Nonbond update at step 158980 DYNA> 159000 318.00000 -3757.47740 2012.40473 -5769.88213 294.94339 DYNA PROP> 21.01464 -3737.91904 2069.73417 19.55836 2115.86967 DYNA INTERN> 644.07186 987.70829 0.00000 377.14524 318.54865 DYNA EXTERN> -1824.84160 -3688.34854 0.00000 -2584.16604 0.00000 DYNA PRESS> 0.00000 -1410.57978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 318.00000 -3756.87914 2029.35856 -5786.23771 297.42819 AVER PROP> 21.29469 -3737.32515 2088.01144 19.55399 2148.02075 AVER INTERN> 670.97357 943.27173 0.00000 362.93648 306.98765 AVER EXTERN> -1814.10564 -3681.05651 0.00000 -2575.24498 0.00000 AVER PRESS> 0.00000 -1432.01383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 318.00000 1.25441 25.08637 25.83433 3.67673 FLUC PROP> 0.24224 0.56546 24.35686 1.27214 813.91758 FLUC INTERN> 17.64935 20.60056 0.00000 10.80919 12.30460 FLUC EXTERN> 19.00616 15.67849 0.00000 11.11362 0.00000 FLUC PRESS> 0.00000 542.61172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.46255277E-05 -5.46255277E-05 E AT STEP 0 : -3737.2978 -3737.2978 CORR. COEFFICIENT : -2.78872732E-02 -2.78872732E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 159000 318.00000 -3757.47740 2012.40473 -5769.88213 294.94339 DYNA PROP> 21.01464 -3737.33670 2069.73417 20.14071 2115.86967 DYNA INTERN> 644.07186 987.70829 0.00000 377.14524 318.54865 DYNA EXTERN> -1824.84160 -3688.34854 0.00000 -2584.16604 0.00000 DYNA PRESS> 0.00000 -1410.57978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159000 UPDECI: Nonbond update at step 159020 UPDECI: Nonbond update at step 159040 UPDECI: Nonbond update at step 159060 UPDECI: Nonbond update at step 159080 DYNA> 159100 318.20000 -3757.15897 2051.30499 -5808.46395 300.64471 DYNA PROP> 21.04494 -3737.04019 2108.44915 20.11878 748.36576 DYNA INTERN> 646.36756 933.92305 0.00000 377.17140 324.26069 DYNA EXTERN> -1793.72573 -3724.81001 0.00000 -2571.65091 0.00000 DYNA PRESS> 0.00000 -498.91051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159100 UPDECI: Nonbond update at step 159120 UPDECI: Nonbond update at step 159140 UPDECI: Nonbond update at step 159160 UPDECI: Nonbond update at step 159180 DYNA> 159200 318.40000 -3757.12572 2057.82835 -5814.95406 301.60079 DYNA PROP> 21.18814 -3736.78679 2115.72774 20.33893 1311.51916 DYNA INTERN> 643.48064 948.40484 0.00000 358.09431 319.41156 DYNA EXTERN> -1796.97050 -3728.92203 0.00000 -2558.45288 0.00000 DYNA PRESS> 0.00000 -874.34611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 159200 318.40000 -3757.12572 2057.82835 -5814.95406 301.60079 DYNA PROP> 21.18814 -3741.22711 2115.72774 15.89860 1311.51916 DYNA INTERN> 643.48064 948.40484 0.00000 358.09431 319.41156 DYNA EXTERN> -1796.97050 -3728.92203 0.00000 -2558.45288 0.00000 DYNA PRESS> 0.00000 -874.34611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159200 UPDECI: Nonbond update at step 159220 UPDECI: Nonbond update at step 159240 UPDECI: Nonbond update at step 159260 UPDECI: Nonbond update at step 159280 DYNA> 159300 318.60000 -3754.92967 2059.73371 -5814.66339 301.88005 DYNA PROP> 21.37070 -3735.47876 2118.52667 19.45091 1545.49172 DYNA INTERN> 650.59470 948.21148 0.00000 359.37983 310.78402 DYNA EXTERN> -1846.66394 -3689.73730 0.00000 -2547.23216 0.00000 DYNA PRESS> 0.00000 -1030.32782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159300 UPDECI: Nonbond update at step 159320 UPDECI: Nonbond update at step 159340 UPDECI: Nonbond update at step 159360 UPDECI: Nonbond update at step 159380 DYNA> 159400 318.80000 -3754.54772 2061.72603 -5816.27375 302.17205 DYNA PROP> 21.40485 -3734.87261 2120.04396 19.67511 2106.61466 DYNA INTERN> 686.75762 916.31109 0.00000 389.77635 289.98670 DYNA EXTERN> -1849.05454 -3701.59078 0.00000 -2548.46020 0.00000 DYNA PRESS> 0.00000 -1404.40977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 159400 318.80000 -3754.54772 2061.72603 -5816.27375 302.17205 DYNA PROP> 21.40485 -3722.80213 2120.04396 31.74560 2106.61466 DYNA INTERN> 686.75762 916.31109 0.00000 389.77635 289.98670 DYNA EXTERN> -1849.05454 -3701.59078 0.00000 -2548.46020 0.00000 DYNA PRESS> 0.00000 -1404.40977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159400 UPDECI: Nonbond update at step 159420 UPDECI: Nonbond update at step 159440 UPDECI: Nonbond update at step 159460 UPDECI: Nonbond update at step 159480 DYNA> 159500 319.00000 -3754.29677 2030.39278 -5784.68956 297.57977 DYNA PROP> 21.45624 -3735.27839 2089.61154 19.01838 1826.33697 DYNA INTERN> 661.12174 972.69891 0.00000 356.73686 295.74878 DYNA EXTERN> -1846.65767 -3679.73423 0.00000 -2544.60395 0.00000 DYNA PRESS> 0.00000 -1217.55798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159500 UPDECI: Nonbond update at step 159520 UPDECI: Nonbond update at step 159540 UPDECI: Nonbond update at step 159560 UPDECI: Nonbond update at step 159580 DYNA> 159600 319.20000 -3754.86328 2031.58032 -5786.44360 297.75381 DYNA PROP> 21.40297 -3735.40568 2090.66664 19.45760 2039.49790 DYNA INTERN> 657.56336 972.07167 0.00000 366.92423 308.16008 DYNA EXTERN> -1848.05057 -3699.48688 0.00000 -2543.62548 0.00000 DYNA PRESS> 0.00000 -1359.66527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 159600 319.20000 -3754.86328 2031.58032 -5786.44360 297.75381 DYNA PROP> 21.40297 -3732.77497 2090.66664 22.08831 2039.49790 DYNA INTERN> 657.56336 972.07167 0.00000 366.92423 308.16008 DYNA EXTERN> -1848.05057 -3699.48688 0.00000 -2543.62548 0.00000 DYNA PRESS> 0.00000 -1359.66527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159600 UPDECI: Nonbond update at step 159620 UPDECI: Nonbond update at step 159640 UPDECI: Nonbond update at step 159660 UPDECI: Nonbond update at step 159680 DYNA> 159700 319.40000 -3754.99921 2061.31761 -5816.31682 302.11219 DYNA PROP> 21.23005 -3735.33883 2119.71781 19.66038 1196.37315 DYNA INTERN> 655.06579 951.29473 0.00000 365.93295 315.23963 DYNA EXTERN> -1810.03437 -3740.06004 0.00000 -2553.75551 0.00000 DYNA PRESS> 0.00000 -797.58210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159700 UPDECI: Nonbond update at step 159720 UPDECI: Nonbond update at step 159740 UPDECI: Nonbond update at step 159760 UPDECI: Nonbond update at step 159780 DYNA> 159800 319.60000 -3754.58355 2046.39243 -5800.97598 299.92472 DYNA PROP> 21.20270 -3735.56690 2105.09106 19.01665 2360.21252 DYNA INTERN> 676.26751 977.97120 0.00000 359.91393 303.18258 DYNA EXTERN> -1834.57110 -3713.73898 0.00000 -2570.00111 0.00000 DYNA PRESS> 0.00000 -1573.47501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 159800 319.60000 -3754.58355 2046.39243 -5800.97598 299.92472 DYNA PROP> 21.20270 -3738.01138 2105.09106 16.57217 2360.21252 DYNA INTERN> 676.26751 977.97120 0.00000 359.91393 303.18258 DYNA EXTERN> -1834.57110 -3713.73898 0.00000 -2570.00111 0.00000 DYNA PRESS> 0.00000 -1573.47501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159800 UPDECI: Nonbond update at step 159820 UPDECI: Nonbond update at step 159840 UPDECI: Nonbond update at step 159860 UPDECI: Nonbond update at step 159880 DYNA> 159900 319.80000 -3754.75036 2041.24819 -5795.99854 299.17076 DYNA PROP> 21.28767 -3735.59735 2100.42081 19.15300 1702.83016 DYNA INTERN> 648.23517 953.97018 0.00000 370.51251 302.88522 DYNA EXTERN> -1809.89914 -3684.08389 0.00000 -2577.61859 0.00000 DYNA PRESS> 0.00000 -1135.22011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 159900 UPDECI: Nonbond update at step 159920 UPDECI: Nonbond update at step 159940 UPDECI: Nonbond update at step 159960 UPDECI: Nonbond update at step 159980 DYNA> 160000 320.00000 -3756.52918 2044.72252 -5801.25170 299.67997 DYNA PROP> 20.87882 -3735.71288 2102.53674 20.81630 3167.46032 DYNA INTERN> 650.34678 982.33712 0.00000 370.25405 293.09590 DYNA EXTERN> -1799.29848 -3715.05303 0.00000 -2582.93404 0.00000 DYNA PRESS> 0.00000 -2111.64021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 320.00000 -3755.30527 2041.93628 -5797.24155 299.27161 AVER PROP> 21.25908 -3735.78441 2100.50456 19.52086 2031.65234 AVER INTERN> 663.85847 954.03105 0.00000 370.93560 306.99145 AVER EXTERN> -1825.49694 -3708.65543 0.00000 -2558.90575 0.00000 AVER PRESS> 0.00000 -1354.43490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 320.00000 1.26766 24.87765 25.61589 3.64613 FLUC PROP> 0.19472 0.84599 24.23371 1.08907 706.20717 FLUC INTERN> 16.91094 22.34324 0.00000 10.69283 11.56187 FLUC EXTERN> 21.12190 17.79377 0.00000 14.79204 0.00000 FLUC PRESS> 0.00000 470.80478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92424979E-03 1.92424979E-03 E AT STEP 0 : -3736.7475 -3736.7475 CORR. COEFFICIENT : 0.65661041 0.65661041 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 160000 320.00000 -3756.52918 2044.72252 -5801.25170 299.67997 DYNA PROP> 20.87882 -3740.49013 2102.53674 16.03905 3167.46032 DYNA INTERN> 650.34678 982.33712 0.00000 370.25405 293.09590 DYNA EXTERN> -1799.29848 -3715.05303 0.00000 -2582.93404 0.00000 DYNA PRESS> 0.00000 -2111.64021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160000 UPDECI: Nonbond update at step 160020 UPDECI: Nonbond update at step 160040 UPDECI: Nonbond update at step 160060 UPDECI: Nonbond update at step 160080 DYNA> 160100 320.20000 -3754.15112 2034.44665 -5788.59777 298.17391 DYNA PROP> 21.48808 -3735.51053 2094.41798 18.64059 883.24404 DYNA INTERN> 671.39611 953.07086 0.00000 373.76678 303.95379 DYNA EXTERN> -1813.98261 -3710.39941 0.00000 -2566.40329 0.00000 DYNA PRESS> 0.00000 -588.82936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160100 UPDECI: Nonbond update at step 160120 UPDECI: Nonbond update at step 160140 UPDECI: Nonbond update at step 160160 UPDECI: Nonbond update at step 160180 DYNA> 160200 320.40000 -3754.44832 2053.58154 -5808.02986 300.97837 DYNA PROP> 21.63253 -3736.24752 2114.11383 18.20080 2039.14941 DYNA INTERN> 683.22552 928.87744 0.00000 377.32174 298.93100 DYNA EXTERN> -1811.36318 -3711.11374 0.00000 -2573.90863 0.00000 DYNA PRESS> 0.00000 -1359.43294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 160200 320.40000 -3754.44832 2053.58154 -5808.02986 300.97837 DYNA PROP> 21.63253 -3737.24313 2114.11383 17.20520 2039.14941 DYNA INTERN> 683.22552 928.87744 0.00000 377.32174 298.93100 DYNA EXTERN> -1811.36318 -3711.11374 0.00000 -2573.90863 0.00000 DYNA PRESS> 0.00000 -1359.43294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160200 UPDECI: Nonbond update at step 160220 UPDECI: Nonbond update at step 160240 UPDECI: Nonbond update at step 160260 UPDECI: Nonbond update at step 160280 DYNA> 160300 320.60000 -3756.17938 2035.03575 -5791.21513 298.26025 DYNA PROP> 21.16054 -3734.85031 2092.69061 21.32907 1501.44412 DYNA INTERN> 669.70923 937.22881 0.00000 352.50168 318.60577 DYNA EXTERN> -1807.47542 -3701.68728 0.00000 -2560.09791 0.00000 DYNA PRESS> 0.00000 -1000.96275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160300 UPDECI: Nonbond update at step 160320 UPDECI: Nonbond update at step 160340 UPDECI: Nonbond update at step 160360 UPDECI: Nonbond update at step 160380 DYNA> 160400 320.80000 -3754.49567 2022.96094 -5777.45661 296.49053 DYNA PROP> 21.36915 -3735.37210 2082.30103 19.12358 1298.78786 DYNA INTERN> 691.70351 920.75703 0.00000 389.81981 302.02516 DYNA EXTERN> -1820.56220 -3693.29067 0.00000 -2567.90924 0.00000 DYNA PRESS> 0.00000 -865.85857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 160400 320.80000 -3754.49567 2022.96094 -5777.45661 296.49053 DYNA PROP> 21.36915 -3732.89376 2082.30103 21.60191 1298.78786 DYNA INTERN> 691.70351 920.75703 0.00000 389.81981 302.02516 DYNA EXTERN> -1820.56220 -3693.29067 0.00000 -2567.90924 0.00000 DYNA PRESS> 0.00000 -865.85857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160400 UPDECI: Nonbond update at step 160420 UPDECI: Nonbond update at step 160440 UPDECI: Nonbond update at step 160460 UPDECI: Nonbond update at step 160480 DYNA> 160500 321.00000 -3755.72558 2036.07117 -5791.79674 298.41200 DYNA PROP> 21.22139 -3735.78887 2095.09879 19.93671 942.79941 DYNA INTERN> 655.24054 948.58048 0.00000 376.91802 294.82525 DYNA EXTERN> -1802.02510 -3697.57419 0.00000 -2567.76174 0.00000 DYNA PRESS> 0.00000 -628.53294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160500 UPDECI: Nonbond update at step 160520 UPDECI: Nonbond update at step 160540 UPDECI: Nonbond update at step 160560 UPDECI: Nonbond update at step 160580 DYNA> 160600 321.20000 -3755.04868 2030.19700 -5785.24568 297.55107 DYNA PROP> 21.42850 -3735.54633 2089.85706 19.50235 1960.04637 DYNA INTERN> 669.32979 922.92048 0.00000 382.80633 307.68171 DYNA EXTERN> -1816.84058 -3687.46786 0.00000 -2563.67554 0.00000 DYNA PRESS> 0.00000 -1306.69758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 160600 321.20000 -3755.04868 2030.19700 -5785.24568 297.55107 DYNA PROP> 21.42850 -3729.37551 2089.85706 25.67317 1960.04637 DYNA INTERN> 669.32979 922.92048 0.00000 382.80633 307.68171 DYNA EXTERN> -1816.84058 -3687.46786 0.00000 -2563.67554 0.00000 DYNA PRESS> 0.00000 -1306.69758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160600 UPDECI: Nonbond update at step 160620 UPDECI: Nonbond update at step 160640 UPDECI: Nonbond update at step 160660 UPDECI: Nonbond update at step 160680 DYNA> 160700 321.40000 -3755.55793 2047.76690 -5803.32483 300.12616 DYNA PROP> 21.37850 -3734.94642 2106.65391 20.61151 1168.93140 DYNA INTERN> 659.29934 938.40111 0.00000 365.39707 325.55342 DYNA EXTERN> -1816.95372 -3710.63167 0.00000 -2564.39037 0.00000 DYNA PRESS> 0.00000 -779.28760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160700 UPDECI: Nonbond update at step 160720 UPDECI: Nonbond update at step 160740 UPDECI: Nonbond update at step 160760 UPDECI: Nonbond update at step 160780 DYNA> 160800 321.60000 -3755.58623 2063.56843 -5819.15465 302.44208 DYNA PROP> 21.20025 -3734.84957 2121.66708 20.73666 1702.33654 DYNA INTERN> 657.33988 933.73962 0.00000 375.65892 309.09548 DYNA EXTERN> -1830.59263 -3697.85266 0.00000 -2566.54327 0.00000 DYNA PRESS> 0.00000 -1134.89102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 160800 321.60000 -3755.58623 2063.56843 -5819.15465 302.44208 DYNA PROP> 21.20025 -3734.96117 2121.66708 20.62506 1702.33654 DYNA INTERN> 657.33988 933.73962 0.00000 375.65892 309.09548 DYNA EXTERN> -1830.59263 -3697.85266 0.00000 -2566.54327 0.00000 DYNA PRESS> 0.00000 -1134.89102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160800 UPDECI: Nonbond update at step 160820 UPDECI: Nonbond update at step 160840 UPDECI: Nonbond update at step 160860 UPDECI: Nonbond update at step 160880 DYNA> 160900 321.80000 -3754.09820 2023.81021 -5777.90842 296.61501 DYNA PROP> 21.45094 -3734.51128 2082.79141 19.58692 1882.81427 DYNA INTERN> 683.45849 937.69492 0.00000 364.69316 316.50238 DYNA EXTERN> -1825.61061 -3688.04964 0.00000 -2566.59711 0.00000 DYNA PRESS> 0.00000 -1255.20951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160900 UPDECI: Nonbond update at step 160920 UPDECI: Nonbond update at step 160940 UPDECI: Nonbond update at step 160960 UPDECI: Nonbond update at step 160980 DYNA> 161000 322.00000 -3755.82580 2051.17969 -5807.00549 300.62635 DYNA PROP> 21.21007 -3734.06079 2108.97773 21.76501 1443.93605 DYNA INTERN> 647.93182 977.76688 0.00000 373.70546 297.07834 DYNA EXTERN> -1852.86112 -3694.50875 0.00000 -2556.11811 0.00000 DYNA PRESS> 0.00000 -962.62403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 322.00000 -3754.99438 2037.40707 -5792.40145 298.60780 AVER PROP> 21.33609 -3735.28303 2096.53823 19.71134 2100.83326 AVER INTERN> 670.58360 944.82915 0.00000 370.91916 310.13028 AVER EXTERN> -1821.98312 -3699.20327 0.00000 -2567.67724 0.00000 AVER PRESS> 0.00000 -1400.55551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 322.00000 1.19524 23.63871 24.38065 3.46455 FLUC PROP> 0.20953 0.59932 22.97079 1.15034 657.94207 FLUC INTERN> 18.12493 22.97192 0.00000 11.35336 12.86190 FLUC EXTERN> 13.23355 13.36773 0.00000 4.95571 0.00000 FLUC PRESS> 0.00000 438.62805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44720087E-03 1.44720087E-03 E AT STEP 0 : -3736.0074 -3736.0074 CORR. COEFFICIENT : 0.69707638 0.69707638 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 161000 322.00000 -3755.82580 2051.17969 -5807.00549 300.62635 DYNA PROP> 21.21007 -3736.23761 2108.97773 19.58819 1443.93605 DYNA INTERN> 647.93182 977.76688 0.00000 373.70546 297.07834 DYNA EXTERN> -1852.86112 -3694.50875 0.00000 -2556.11811 0.00000 DYNA PRESS> 0.00000 -962.62403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161000 UPDECI: Nonbond update at step 161020 UPDECI: Nonbond update at step 161040 UPDECI: Nonbond update at step 161060 UPDECI: Nonbond update at step 161080 DYNA> 161100 322.20000 -3751.74240 2032.69062 -5784.43302 297.91654 DYNA PROP> 21.80628 -3733.72340 2093.22889 18.01900 2535.08572 DYNA INTERN> 684.63522 981.17215 0.00000 364.12491 321.39205 DYNA EXTERN> -1852.24092 -3724.87331 0.00000 -2558.64314 0.00000 DYNA PRESS> 0.00000 -1690.05715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161100 UPDECI: Nonbond update at step 161120 UPDECI: Nonbond update at step 161140 UPDECI: Nonbond update at step 161160 UPDECI: Nonbond update at step 161180 DYNA> 161200 322.40000 -3754.31736 2054.37717 -5808.69453 301.09498 DYNA PROP> 21.24633 -3734.33736 2113.26775 19.98000 2246.49689 DYNA INTERN> 663.18995 960.19297 0.00000 369.59751 294.56166 DYNA EXTERN> -1816.20209 -3723.27437 0.00000 -2556.76016 0.00000 DYNA PRESS> 0.00000 -1497.66459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 161200 322.40000 -3754.31736 2054.37717 -5808.69453 301.09498 DYNA PROP> 21.24633 -3737.00836 2113.26775 17.30900 2246.49689 DYNA INTERN> 663.18995 960.19297 0.00000 369.59751 294.56166 DYNA EXTERN> -1816.20209 -3723.27437 0.00000 -2556.76016 0.00000 DYNA PRESS> 0.00000 -1497.66459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161200 UPDECI: Nonbond update at step 161220 UPDECI: Nonbond update at step 161240 UPDECI: Nonbond update at step 161260 UPDECI: Nonbond update at step 161280 DYNA> 161300 322.60000 -3753.58522 2048.37321 -5801.95844 300.21503 DYNA PROP> 21.22498 -3734.48580 2107.82436 19.09943 2738.61325 DYNA INTERN> 665.70278 973.53823 0.00000 369.22501 314.73001 DYNA EXTERN> -1862.62483 -3705.08575 0.00000 -2557.44388 0.00000 DYNA PRESS> 0.00000 -1825.74217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161300 UPDECI: Nonbond update at step 161320 UPDECI: Nonbond update at step 161340 UPDECI: Nonbond update at step 161360 UPDECI: Nonbond update at step 161380 DYNA> 161400 322.80000 -3751.22946 2013.73696 -5764.96642 295.13864 DYNA PROP> 21.74403 -3734.41845 2074.82447 16.81101 1761.68547 DYNA INTERN> 706.66271 943.25994 0.00000 353.28828 334.31086 DYNA EXTERN> -1845.84684 -3703.38744 0.00000 -2553.25392 0.00000 DYNA PRESS> 0.00000 -1174.45698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 161400 322.80000 -3751.22946 2013.73696 -5764.96642 295.13864 DYNA PROP> 21.74403 -3733.83312 2074.82447 17.39634 1761.68547 DYNA INTERN> 706.66271 943.25994 0.00000 353.28828 334.31086 DYNA EXTERN> -1845.84684 -3703.38744 0.00000 -2553.25392 0.00000 DYNA PRESS> 0.00000 -1174.45698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161400 UPDECI: Nonbond update at step 161420 UPDECI: Nonbond update at step 161440 UPDECI: Nonbond update at step 161460 UPDECI: Nonbond update at step 161480 DYNA> 161500 323.00000 -3752.44109 2047.43827 -5799.87937 300.07800 DYNA PROP> 21.32856 -3733.19357 2106.30316 19.24752 1506.47742 DYNA INTERN> 643.61900 980.20107 0.00000 378.82850 331.98758 DYNA EXTERN> -1859.32009 -3730.61264 0.00000 -2544.58279 0.00000 DYNA PRESS> 0.00000 -1004.31828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161500 UPDECI: Nonbond update at step 161520 UPDECI: Nonbond update at step 161540 UPDECI: Nonbond update at step 161560 UPDECI: Nonbond update at step 161580 DYNA> 161600 323.20000 -3754.48032 2085.93221 -5840.41252 305.71977 DYNA PROP> 20.80364 -3732.96917 2142.13800 21.51115 2815.90677 DYNA INTERN> 662.49707 948.42160 0.00000 357.47838 308.87467 DYNA EXTERN> -1844.11758 -3744.15742 0.00000 -2529.40924 0.00000 DYNA PRESS> 0.00000 -1877.27118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 161600 323.20000 -3754.48032 2085.93221 -5840.41252 305.71977 DYNA PROP> 20.80364 -3731.98541 2142.13800 22.49491 2815.90677 DYNA INTERN> 662.49707 948.42160 0.00000 357.47838 308.87467 DYNA EXTERN> -1844.11758 -3744.15742 0.00000 -2529.40924 0.00000 DYNA PRESS> 0.00000 -1877.27118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161600 UPDECI: Nonbond update at step 161620 UPDECI: Nonbond update at step 161640 UPDECI: Nonbond update at step 161660 UPDECI: Nonbond update at step 161680 DYNA> 161700 323.40000 -3754.09072 2029.80864 -5783.89936 297.49415 DYNA PROP> 21.00376 -3733.61897 2087.30329 20.47175 1356.74140 DYNA INTERN> 648.47027 955.44163 0.00000 380.62830 306.22331 DYNA EXTERN> -1820.83022 -3714.94914 0.00000 -2538.88351 0.00000 DYNA PRESS> 0.00000 -904.49427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161700 UPDECI: Nonbond update at step 161720 UPDECI: Nonbond update at step 161740 UPDECI: Nonbond update at step 161760 UPDECI: Nonbond update at step 161780 DYNA> 161800 323.60000 -3753.86724 2071.40486 -5825.27210 303.59060 DYNA PROP> 21.01409 -3733.37310 2128.13768 20.49414 1458.08391 DYNA INTERN> 643.64506 932.51641 0.00000 368.85117 298.68537 DYNA EXTERN> -1837.13874 -3674.54680 0.00000 -2557.28457 0.00000 DYNA PRESS> 0.00000 -972.05594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 161800 323.60000 -3753.86724 2071.40486 -5825.27210 303.59060 DYNA PROP> 21.01409 -3737.29242 2128.13768 16.57482 1458.08391 DYNA INTERN> 643.64506 932.51641 0.00000 368.85117 298.68537 DYNA EXTERN> -1837.13874 -3674.54680 0.00000 -2557.28457 0.00000 DYNA PRESS> 0.00000 -972.05594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161800 UPDECI: Nonbond update at step 161820 UPDECI: Nonbond update at step 161840 UPDECI: Nonbond update at step 161860 UPDECI: Nonbond update at step 161880 DYNA> 161900 323.80000 -3753.96609 2046.56397 -5800.53006 299.94986 DYNA PROP> 20.96312 -3733.41769 2103.09354 20.54840 2326.52597 DYNA INTERN> 678.10592 937.10266 0.00000 358.83040 306.50106 DYNA EXTERN> -1817.71081 -3707.56703 0.00000 -2555.79226 0.00000 DYNA PRESS> 0.00000 -1551.01732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 161900 UPDECI: Nonbond update at step 161920 UPDECI: Nonbond update at step 161940 UPDECI: Nonbond update at step 161960 UPDECI: Nonbond update at step 161980 DYNA> 162000 324.00000 -3752.75848 2039.71998 -5792.47845 298.94678 DYNA PROP> 21.02032 -3734.14537 2097.72332 18.61310 834.72255 DYNA INTERN> 666.69310 940.98378 0.00000 374.13031 303.91607 DYNA EXTERN> -1823.07293 -3686.25157 0.00000 -2568.87722 0.00000 DYNA PRESS> 0.00000 -556.48170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 324.00000 -3753.22572 2050.43681 -5803.66252 300.51747 AVER PROP> 21.25033 -3733.73758 2108.90708 19.48814 2048.28120 AVER INTERN> 669.42338 951.60006 0.00000 369.04811 309.49734 AVER EXTERN> -1844.10523 -3708.31971 0.00000 -2550.80647 0.00000 AVER PRESS> 0.00000 -1365.52080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 324.00000 1.27402 26.69465 27.36211 3.91244 FLUC PROP> 0.24478 0.52086 26.07052 1.25635 753.73085 FLUC INTERN> 19.27057 23.18688 0.00000 10.22594 12.46671 FLUC EXTERN> 22.71861 23.24110 0.00000 10.19952 0.00000 FLUC PRESS> 0.00000 502.48723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.17388697E-04 5.17388697E-04 E AT STEP 0 : -3733.9965 -3733.9965 CORR. COEFFICIENT : 0.28674981 0.28674981 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 162000 324.00000 -3752.75848 2039.71998 -5792.47845 298.94678 DYNA PROP> 21.02032 -3735.69167 2097.72332 17.06680 834.72255 DYNA INTERN> 666.69310 940.98378 0.00000 374.13031 303.91607 DYNA EXTERN> -1823.07293 -3686.25157 0.00000 -2568.87722 0.00000 DYNA PRESS> 0.00000 -556.48170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162000 UPDECI: Nonbond update at step 162020 UPDECI: Nonbond update at step 162040 UPDECI: Nonbond update at step 162060 UPDECI: Nonbond update at step 162080 DYNA> 162100 324.20000 -3752.60427 2023.36511 -5775.96938 296.54977 DYNA PROP> 21.26877 -3734.41860 2081.97860 18.18567 3360.21605 DYNA INTERN> 667.41317 986.32271 0.00000 379.96528 316.14686 DYNA EXTERN> -1822.82343 -3723.11175 0.00000 -2579.88223 0.00000 DYNA PRESS> 0.00000 -2240.14403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162100 UPDECI: Nonbond update at step 162120 UPDECI: Nonbond update at step 162140 UPDECI: Nonbond update at step 162160 UPDECI: Nonbond update at step 162180 DYNA> 162200 324.40000 -3752.68038 2019.26269 -5771.94307 295.94851 DYNA PROP> 21.23360 -3734.61114 2077.74581 18.06924 1691.22898 DYNA INTERN> 664.87658 990.37404 0.00000 380.62716 294.61013 DYNA EXTERN> -1841.22699 -3694.55211 0.00000 -2566.65188 0.00000 DYNA PRESS> 0.00000 -1127.48599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 162200 324.40000 -3752.68038 2019.26269 -5771.94307 295.94851 DYNA PROP> 21.23360 -3730.94165 2077.74581 21.73873 1691.22898 DYNA INTERN> 664.87658 990.37404 0.00000 380.62716 294.61013 DYNA EXTERN> -1841.22699 -3694.55211 0.00000 -2566.65188 0.00000 DYNA PRESS> 0.00000 -1127.48599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162200 UPDECI: Nonbond update at step 162220 UPDECI: Nonbond update at step 162240 UPDECI: Nonbond update at step 162260 UPDECI: Nonbond update at step 162280 DYNA> 162300 324.60000 -3752.82920 2016.66697 -5769.49617 295.56807 DYNA PROP> 21.32216 -3734.10686 2074.97665 18.72235 1877.51305 DYNA INTERN> 663.18884 953.94837 0.00000 370.17817 326.70942 DYNA EXTERN> -1835.74863 -3677.09497 0.00000 -2570.67737 0.00000 DYNA PRESS> 0.00000 -1251.67537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162300 UPDECI: Nonbond update at step 162320 UPDECI: Nonbond update at step 162340 UPDECI: Nonbond update at step 162360 UPDECI: Nonbond update at step 162380 DYNA> 162400 324.80000 -3753.80185 2035.34997 -5789.15182 298.30630 DYNA PROP> 20.92053 -3733.25177 2092.40334 20.55009 784.43029 DYNA INTERN> 643.38729 981.71717 0.00000 362.50731 300.61086 DYNA EXTERN> -1803.24127 -3718.97034 0.00000 -2555.16284 0.00000 DYNA PRESS> 0.00000 -522.95352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 162400 324.80000 -3753.80185 2035.34997 -5789.15182 298.30630 DYNA PROP> 20.92053 -3734.92738 2092.40334 18.87447 784.43029 DYNA INTERN> 643.38729 981.71717 0.00000 362.50731 300.61086 DYNA EXTERN> -1803.24127 -3718.97034 0.00000 -2555.16284 0.00000 DYNA PRESS> 0.00000 -522.95352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162400 UPDECI: Nonbond update at step 162420 UPDECI: Nonbond update at step 162440 UPDECI: Nonbond update at step 162460 UPDECI: Nonbond update at step 162480 DYNA> 162500 325.00000 -3752.27922 2048.91633 -5801.19554 300.29463 DYNA PROP> 21.48993 -3734.06346 2108.58738 18.21575 1638.62406 DYNA INTERN> 676.13022 952.89127 0.00000 350.34803 289.90654 DYNA EXTERN> -1794.50238 -3717.69511 0.00000 -2558.27410 0.00000 DYNA PRESS> 0.00000 -1092.41604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162500 UPDECI: Nonbond update at step 162520 UPDECI: Nonbond update at step 162540 UPDECI: Nonbond update at step 162560 UPDECI: Nonbond update at step 162580 DYNA> 162600 325.20000 -3753.07443 2025.81438 -5778.88882 296.90874 DYNA PROP> 21.08443 -3733.57629 2083.93298 19.49814 2098.20842 DYNA INTERN> 648.89839 952.26177 0.00000 367.21924 328.41935 DYNA EXTERN> -1836.32619 -3687.26006 0.00000 -2552.10131 0.00000 DYNA PRESS> 0.00000 -1398.80562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 162600 325.20000 -3753.07443 2025.81438 -5778.88882 296.90874 DYNA PROP> 21.08443 -3734.92809 2083.93298 18.14635 2098.20842 DYNA INTERN> 648.89839 952.26177 0.00000 367.21924 328.41935 DYNA EXTERN> -1836.32619 -3687.26006 0.00000 -2552.10131 0.00000 DYNA PRESS> 0.00000 -1398.80562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162600 UPDECI: Nonbond update at step 162620 UPDECI: Nonbond update at step 162640 UPDECI: Nonbond update at step 162660 UPDECI: Nonbond update at step 162680 DYNA> 162700 325.40000 -3752.87444 2072.02548 -5824.89992 303.68156 DYNA PROP> 21.30340 -3733.41413 2130.70651 19.46031 1221.70477 DYNA INTERN> 650.28471 944.12001 0.00000 369.02224 285.76203 DYNA EXTERN> -1820.71719 -3706.31436 0.00000 -2547.05735 0.00000 DYNA PRESS> 0.00000 -814.46985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162700 UPDECI: Nonbond update at step 162720 UPDECI: Nonbond update at step 162740 UPDECI: Nonbond update at step 162760 UPDECI: Nonbond update at step 162780 DYNA> 162800 325.60000 -3751.98628 2052.71788 -5804.70416 300.85179 DYNA PROP> 21.48323 -3733.09823 2111.94504 18.88805 1183.43361 DYNA INTERN> 684.04726 984.77108 0.00000 353.90824 289.81339 DYNA EXTERN> -1826.82305 -3746.91632 0.00000 -2543.50476 0.00000 DYNA PRESS> 0.00000 -788.95574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 162800 325.60000 -3751.98628 2052.71788 -5804.70416 300.85179 DYNA PROP> 21.48323 -3732.80921 2111.94504 19.17706 1183.43361 DYNA INTERN> 684.04726 984.77108 0.00000 353.90824 289.81339 DYNA EXTERN> -1826.82305 -3746.91632 0.00000 -2543.50476 0.00000 DYNA PRESS> 0.00000 -788.95574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162800 UPDECI: Nonbond update at step 162820 UPDECI: Nonbond update at step 162840 UPDECI: Nonbond update at step 162860 UPDECI: Nonbond update at step 162880 DYNA> 162900 325.80000 -3752.09146 2038.12311 -5790.21457 298.71274 DYNA PROP> 21.29604 -3732.73259 2096.33295 19.35887 1071.14218 DYNA INTERN> 664.25401 938.92168 0.00000 372.07628 320.51750 DYNA EXTERN> -1801.48376 -3730.60355 0.00000 -2553.89672 0.00000 DYNA PRESS> 0.00000 -714.09479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 162900 UPDECI: Nonbond update at step 162920 UPDECI: Nonbond update at step 162940 UPDECI: Nonbond update at step 162960 UPDECI: Nonbond update at step 162980 DYNA> 163000 326.00000 -3752.40110 2038.17051 -5790.57161 298.71969 DYNA PROP> 21.25819 -3732.59278 2096.25083 19.80832 2413.20649 DYNA INTERN> 657.76253 946.99299 0.00000 377.37042 313.03860 DYNA EXTERN> -1833.50752 -3694.10725 0.00000 -2558.12138 0.00000 DYNA PRESS> 0.00000 -1608.80433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 326.00000 -3752.95384 2045.65449 -5798.60832 299.81656 AVER PROP> 21.17103 -3733.57678 2103.79029 19.37706 2164.95184 AVER INTERN> 662.66179 958.80041 0.00000 369.80618 307.81672 AVER EXTERN> -1825.40042 -3711.84581 0.00000 -2560.44720 0.00000 AVER PRESS> 0.00000 -1443.30122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 326.00000 1.16187 25.79051 26.44256 3.77993 FLUC PROP> 0.22142 0.60425 25.25078 1.14221 644.95784 FLUC INTERN> 17.65493 21.20921 0.00000 11.94196 12.71819 FLUC EXTERN> 16.61719 14.39194 0.00000 9.70662 0.00000 FLUC PRESS> 0.00000 429.97189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.85932326E-03 1.85932326E-03 E AT STEP 0 : -3734.5074 -3734.5074 CORR. COEFFICIENT : 0.88828020 0.88828020 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 163000 326.00000 -3752.40110 2038.17051 -5790.57161 298.71969 DYNA PROP> 21.25819 -3739.49297 2096.25083 12.90813 2413.20649 DYNA INTERN> 657.76253 946.99299 0.00000 377.37042 313.03860 DYNA EXTERN> -1833.50752 -3694.10725 0.00000 -2558.12138 0.00000 DYNA PRESS> 0.00000 -1608.80433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163000 UPDECI: Nonbond update at step 163020 UPDECI: Nonbond update at step 163040 UPDECI: Nonbond update at step 163060 UPDECI: Nonbond update at step 163080 DYNA> 163100 326.20000 -3749.55966 2038.87994 -5788.43960 298.82367 DYNA PROP> 21.57009 -3731.73144 2098.28114 17.82822 3268.40961 DYNA INTERN> 697.67473 946.98837 0.00000 379.01012 307.80206 DYNA EXTERN> -1860.07572 -3715.92279 0.00000 -2543.91637 0.00000 DYNA PRESS> 0.00000 -2178.93974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163100 UPDECI: Nonbond update at step 163120 UPDECI: Nonbond update at step 163140 UPDECI: Nonbond update at step 163160 UPDECI: Nonbond update at step 163180 DYNA> 163200 326.40000 -3753.56352 2100.38473 -5853.94825 307.83797 DYNA PROP> 20.72033 -3731.11276 2156.12477 22.45076 937.17121 DYNA INTERN> 625.48222 918.68882 0.00000 381.57756 299.03076 DYNA EXTERN> -1841.99510 -3693.83296 0.00000 -2542.89956 0.00000 DYNA PRESS> 0.00000 -624.78080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 163200 326.40000 -3753.56352 2100.38473 -5853.94825 307.83797 DYNA PROP> 20.72033 -3730.09060 2156.12477 23.47292 937.17121 DYNA INTERN> 625.48222 918.68882 0.00000 381.57756 299.03076 DYNA EXTERN> -1841.99510 -3693.83296 0.00000 -2542.89956 0.00000 DYNA PRESS> 0.00000 -624.78080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163200 UPDECI: Nonbond update at step 163220 UPDECI: Nonbond update at step 163240 UPDECI: Nonbond update at step 163260 UPDECI: Nonbond update at step 163280 DYNA> 163300 326.60000 -3750.53095 2010.84722 -5761.37817 294.71512 DYNA PROP> 21.26307 -3731.52332 2069.19436 19.00763 2882.05785 DYNA INTERN> 663.62467 955.78356 0.00000 401.86932 318.60087 DYNA EXTERN> -1844.73797 -3707.66514 0.00000 -2548.85349 0.00000 DYNA PRESS> 0.00000 -1921.37190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163300 UPDECI: Nonbond update at step 163320 UPDECI: Nonbond update at step 163340 UPDECI: Nonbond update at step 163360 UPDECI: Nonbond update at step 163380 DYNA> 163400 326.80000 -3751.02658 2018.41644 -5769.44302 295.82448 DYNA PROP> 20.89818 -3730.38034 2075.24455 20.64625 627.55926 DYNA INTERN> 666.21008 961.83094 0.00000 376.22252 305.85954 DYNA EXTERN> -1836.35887 -3702.10287 0.00000 -2541.10437 0.00000 DYNA PRESS> 0.00000 -418.37284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 163400 326.80000 -3751.02658 2018.41644 -5769.44302 295.82448 DYNA PROP> 20.89818 -3741.18236 2075.24455 9.84422 627.55926 DYNA INTERN> 666.21008 961.83094 0.00000 376.22252 305.85954 DYNA EXTERN> -1836.35887 -3702.10287 0.00000 -2541.10437 0.00000 DYNA PRESS> 0.00000 -418.37284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163400 UPDECI: Nonbond update at step 163420 UPDECI: Nonbond update at step 163440 UPDECI: Nonbond update at step 163460 UPDECI: Nonbond update at step 163480 DYNA> 163500 327.00000 -3749.13835 2032.95811 -5782.09646 297.95575 DYNA PROP> 21.37619 -3730.84829 2092.12404 18.29006 2865.95397 DYNA INTERN> 674.51302 987.91267 0.00000 364.37787 308.76616 DYNA EXTERN> -1831.32236 -3743.34350 0.00000 -2543.00033 0.00000 DYNA PRESS> 0.00000 -1910.63598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163500 UPDECI: Nonbond update at step 163520 UPDECI: Nonbond update at step 163540 UPDECI: Nonbond update at step 163560 UPDECI: Nonbond update at step 163580 DYNA> 163600 327.20000 -3750.07824 2005.20101 -5755.27925 293.88759 DYNA PROP> 21.22114 -3731.50070 2063.38914 18.57754 1857.72120 DYNA INTERN> 664.94202 989.74091 0.00000 386.48747 306.21890 DYNA EXTERN> -1853.02941 -3698.86475 0.00000 -2550.77440 0.00000 DYNA PRESS> 0.00000 -1238.48080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 163600 327.20000 -3750.07824 2005.20101 -5755.27925 293.88759 DYNA PROP> 21.22114 -3733.51141 2063.38914 16.56683 1857.72120 DYNA INTERN> 664.94202 989.74091 0.00000 386.48747 306.21890 DYNA EXTERN> -1853.02941 -3698.86475 0.00000 -2550.77440 0.00000 DYNA PRESS> 0.00000 -1238.48080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163600 UPDECI: Nonbond update at step 163620 UPDECI: Nonbond update at step 163640 UPDECI: Nonbond update at step 163660 UPDECI: Nonbond update at step 163680 DYNA> 163700 327.40000 -3749.78419 2005.91699 -5755.70119 293.99253 DYNA PROP> 21.43022 -3732.01349 2065.07831 17.77071 2491.67439 DYNA INTERN> 672.51989 955.69905 0.00000 386.44540 313.04926 DYNA EXTERN> -1792.85726 -3734.02229 0.00000 -2556.53523 0.00000 DYNA PRESS> 0.00000 -1661.11626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163700 UPDECI: Nonbond update at step 163720 UPDECI: Nonbond update at step 163740 UPDECI: Nonbond update at step 163760 UPDECI: Nonbond update at step 163780 DYNA> 163800 327.60000 -3751.79740 2078.21554 -5830.01293 304.58880 DYNA PROP> 21.03966 -3731.62994 2135.90228 20.16746 1820.91325 DYNA INTERN> 647.93302 923.92441 0.00000 380.28052 302.08574 DYNA EXTERN> -1815.54791 -3703.84544 0.00000 -2564.84328 0.00000 DYNA PRESS> 0.00000 -1213.94216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 163800 327.60000 -3751.79740 2078.21554 -5830.01293 304.58880 DYNA PROP> 21.03966 -3730.37922 2135.90228 21.41818 1820.91325 DYNA INTERN> 647.93302 923.92441 0.00000 380.28052 302.08574 DYNA EXTERN> -1815.54791 -3703.84544 0.00000 -2564.84328 0.00000 DYNA PRESS> 0.00000 -1213.94216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163800 UPDECI: Nonbond update at step 163820 UPDECI: Nonbond update at step 163840 UPDECI: Nonbond update at step 163860 UPDECI: Nonbond update at step 163880 DYNA> 163900 327.80000 -3752.52861 2065.38561 -5817.91422 302.70841 DYNA PROP> 21.18407 -3731.92974 2123.25879 20.59887 2527.06428 DYNA INTERN> 651.18310 930.23094 0.00000 374.32905 325.78459 DYNA EXTERN> -1832.06322 -3710.45946 0.00000 -2556.91921 0.00000 DYNA PRESS> 0.00000 -1684.70952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 163900 UPDECI: Nonbond update at step 163920 UPDECI: Nonbond update at step 163940 UPDECI: Nonbond update at step 163960 UPDECI: Nonbond update at step 163980 DYNA> 164000 328.00000 -3750.76806 2039.85922 -5790.62728 298.96719 DYNA PROP> 21.45055 -3731.69398 2099.28269 19.07408 3799.81476 DYNA INTERN> 686.89523 931.93893 0.00000 355.24395 324.20093 DYNA EXTERN> -1836.63799 -3687.66226 0.00000 -2564.60609 0.00000 DYNA PRESS> 0.00000 -2533.20984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 328.00000 -3750.85810 2046.47103 -5797.32914 299.93624 AVER PROP> 21.19474 -3731.46204 2104.65442 19.39607 2119.85116 AVER INTERN> 668.25592 947.51555 0.00000 373.88429 309.35660 AVER EXTERN> -1834.30727 -3711.18629 0.00000 -2550.84793 0.00000 AVER PRESS> 0.00000 -1413.23410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 328.00000 1.33340 27.35743 28.07808 4.00958 FLUC PROP> 0.25168 0.46249 26.63856 1.36599 816.71592 FLUC INTERN> 19.06404 20.07289 0.00000 15.12643 11.31072 FLUC EXTERN> 20.87168 16.73560 0.00000 9.40821 0.00000 FLUC PRESS> 0.00000 544.47728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.95576516E-04 -1.95576516E-04 E AT STEP 0 : -3731.3641 -3731.3641 CORR. COEFFICIENT : -0.12207406 -0.12207406 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 164000 328.00000 -3750.76806 2039.85922 -5790.62728 298.96719 DYNA PROP> 21.45055 -3729.62678 2099.28269 21.14128 3799.81476 DYNA INTERN> 686.89523 931.93893 0.00000 355.24395 324.20093 DYNA EXTERN> -1836.63799 -3687.66226 0.00000 -2564.60609 0.00000 DYNA PRESS> 0.00000 -2533.20984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164000 UPDECI: Nonbond update at step 164020 UPDECI: Nonbond update at step 164040 UPDECI: Nonbond update at step 164060 UPDECI: Nonbond update at step 164080 DYNA> 164100 328.20000 -3752.49080 2064.67566 -5817.16646 302.60435 DYNA PROP> 20.99197 -3731.20995 2121.87603 21.28085 2327.64665 DYNA INTERN> 664.09214 934.40664 0.00000 370.13272 309.82592 DYNA EXTERN> -1832.17313 -3697.42028 0.00000 -2566.03047 0.00000 DYNA PRESS> 0.00000 -1551.76443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164100 UPDECI: Nonbond update at step 164120 UPDECI: Nonbond update at step 164140 UPDECI: Nonbond update at step 164160 UPDECI: Nonbond update at step 164180 DYNA> 164200 328.40000 -3751.52079 2079.08999 -5830.61078 304.71696 DYNA PROP> 20.89768 -3730.45358 2136.24692 21.06721 1594.09356 DYNA INTERN> 625.16756 962.33823 0.00000 371.22892 299.95798 DYNA EXTERN> -1835.85825 -3691.09562 0.00000 -2562.34959 0.00000 DYNA PRESS> 0.00000 -1062.72904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 164200 328.40000 -3751.52079 2079.08999 -5830.61078 304.71696 DYNA PROP> 20.89768 -3738.62072 2136.24692 12.90007 1594.09356 DYNA INTERN> 625.16756 962.33823 0.00000 371.22892 299.95798 DYNA EXTERN> -1835.85825 -3691.09562 0.00000 -2562.34959 0.00000 DYNA PRESS> 0.00000 -1062.72904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164200 UPDECI: Nonbond update at step 164220 UPDECI: Nonbond update at step 164240 UPDECI: Nonbond update at step 164260 UPDECI: Nonbond update at step 164280 DYNA> 164300 328.60000 -3749.00208 2044.68332 -5793.68540 299.67423 DYNA PROP> 21.10387 -3729.55156 2103.40094 19.45051 1926.18900 DYNA INTERN> 653.70300 933.47446 0.00000 382.43736 311.26157 DYNA EXTERN> -1841.34311 -3684.07669 0.00000 -2549.14200 0.00000 DYNA PRESS> 0.00000 -1284.12600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164300 UPDECI: Nonbond update at step 164320 UPDECI: Nonbond update at step 164340 UPDECI: Nonbond update at step 164360 UPDECI: Nonbond update at step 164380 DYNA> 164400 328.80000 -3747.92855 2024.82484 -5772.75339 296.76371 DYNA PROP> 21.41607 -3729.65800 2084.26814 18.27055 1709.05904 DYNA INTERN> 668.57401 928.54175 0.00000 383.80192 321.34017 DYNA EXTERN> -1844.95173 -3686.66490 0.00000 -2543.39461 0.00000 DYNA PRESS> 0.00000 -1139.37269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 164400 328.80000 -3747.92855 2024.82484 -5772.75339 296.76371 DYNA PROP> 21.41607 -3725.11817 2084.26814 22.81038 1709.05904 DYNA INTERN> 668.57401 928.54175 0.00000 383.80192 321.34017 DYNA EXTERN> -1844.95173 -3686.66490 0.00000 -2543.39461 0.00000 DYNA PRESS> 0.00000 -1139.37269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164400 UPDECI: Nonbond update at step 164420 UPDECI: Nonbond update at step 164440 UPDECI: Nonbond update at step 164460 UPDECI: Nonbond update at step 164480 DYNA> 164500 329.00000 -3749.60664 2068.53378 -5818.14042 303.16981 DYNA PROP> 20.93070 -3728.98086 2125.84488 20.62578 2920.98712 DYNA INTERN> 656.56741 961.09139 0.00000 391.03009 310.37893 DYNA EXTERN> -1909.63087 -3675.37202 0.00000 -2552.20535 0.00000 DYNA PRESS> 0.00000 -1947.32475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164500 UPDECI: Nonbond update at step 164520 UPDECI: Nonbond update at step 164540 UPDECI: Nonbond update at step 164560 UPDECI: Nonbond update at step 164580 DYNA> 164600 329.20000 -3748.79668 2078.61959 -5827.41628 304.64802 DYNA PROP> 21.25716 -3729.06500 2136.79331 19.73168 2117.89062 DYNA INTERN> 654.54581 935.91283 0.00000 358.73657 303.01359 DYNA EXTERN> -1784.16716 -3773.70769 0.00000 -2521.75022 0.00000 DYNA PRESS> 0.00000 -1411.92708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 164600 329.20000 -3748.79668 2078.61959 -5827.41628 304.64802 DYNA PROP> 21.25716 -3728.23332 2136.79331 20.56337 2117.89062 DYNA INTERN> 654.54581 935.91283 0.00000 358.73657 303.01359 DYNA EXTERN> -1784.16716 -3773.70769 0.00000 -2521.75022 0.00000 DYNA PRESS> 0.00000 -1411.92708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164600 UPDECI: Nonbond update at step 164620 UPDECI: Nonbond update at step 164640 UPDECI: Nonbond update at step 164660 UPDECI: Nonbond update at step 164680 DYNA> 164700 329.40000 -3750.25705 2056.86880 -5807.12585 301.46016 DYNA PROP> 20.87935 -3728.96862 2113.76530 21.28843 2622.35230 DYNA INTERN> 652.91419 953.21936 0.00000 384.89412 310.86129 DYNA EXTERN> -1848.28093 -3726.24674 0.00000 -2534.48713 0.00000 DYNA PRESS> 0.00000 -1748.23486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164700 UPDECI: Nonbond update at step 164720 UPDECI: Nonbond update at step 164740 UPDECI: Nonbond update at step 164760 UPDECI: Nonbond update at step 164780 DYNA> 164800 329.60000 -3749.93738 2060.44625 -5810.38362 301.98448 DYNA PROP> 20.93299 -3728.75531 2117.27800 21.18207 1579.33135 DYNA INTERN> 658.60102 946.57563 0.00000 371.49530 308.86865 DYNA EXTERN> -1858.19386 -3687.85067 0.00000 -2549.87970 0.00000 DYNA PRESS> 0.00000 -1052.88757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99102 OLD TEMPERATURE - 301.9845 NEW TEMPERATURE - 296.5869 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755508E-02 50.184258 VELOCITY : -1.91750510E-14 7.12938072E-14 9.28659178E-04 ANGULAR MOMENTUM : 8.9866259 -136.72014 4.99196681E-09 KINETIC ENERGY : 1.22204375E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 164800 329.60000 -3786.77862 2023.60500 -5810.38362 296.58493 DYNA PROP> 20.93299 -3767.84494 2080.42660 18.93368 1574.66988 DYNA INTERN> 658.60102 946.57563 0.00000 371.49530 308.86865 DYNA EXTERN> -1858.19386 -3687.85067 0.00000 -2549.87970 0.00000 DYNA PRESS> 0.00000 -1049.77992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164800 UPDECI: Nonbond update at step 164820 UPDECI: Nonbond update at step 164840 UPDECI: Nonbond update at step 164860 UPDECI: Nonbond update at step 164880 DYNA> 164900 329.80000 -3786.51717 1982.48132 -5768.99848 290.55773 DYNA PROP> 21.27682 -3767.75028 2041.20153 18.76689 2514.86042 DYNA INTERN> 699.58409 945.69367 0.00000 399.85959 289.26186 DYNA EXTERN> -1832.75279 -3712.02652 0.00000 -2558.61839 0.00000 DYNA PRESS> 0.00000 -1676.57361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 164900 UPDECI: Nonbond update at step 164920 UPDECI: Nonbond update at step 164940 UPDECI: Nonbond update at step 164960 UPDECI: Nonbond update at step 164980 DYNA> 165000 330.00000 -3787.84328 2025.70050 -5813.54377 296.89205 DYNA PROP> 21.23473 -3768.19161 2084.02399 19.65166 2188.47583 DYNA INTERN> 656.45242 956.73267 0.00000 392.32395 288.10906 DYNA EXTERN> -1833.67520 -3703.14720 0.00000 -2570.33948 0.00000 DYNA PRESS> 0.00000 -1458.98389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 330.00000 -3756.90872 2045.04506 -5801.95378 299.72724 AVER PROP> 21.22732 -3737.41365 2103.52253 19.49507 2045.19569 AVER INTERN> 664.09764 947.20708 0.00000 377.24597 306.45671 AVER EXTERN> -1842.73706 -3703.76005 0.00000 -2550.46407 0.00000 AVER PRESS> 0.00000 -1363.46379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 330.00000 15.14759 27.11104 25.67398 3.97347 FLUC PROP> 0.20933 15.13352 26.57921 1.11947 781.20022 FLUC INTERN> 17.96534 19.71705 0.00000 13.73473 12.72687 FLUC EXTERN> 20.96145 21.43880 0.00000 13.40951 0.00000 FLUC PRESS> 0.00000 520.80015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.47214908E-02 -3.47214908E-02 E AT STEP 0 : -3720.0355 -3720.0355 CORR. COEFFICIENT : -0.66231937 -0.66231937 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 165000 330.00000 -3787.84328 2025.70050 -5813.54377 296.89205 DYNA PROP> 21.23473 -3760.63201 2084.02399 27.21126 2188.47583 DYNA INTERN> 656.45242 956.73267 0.00000 392.32395 288.10906 DYNA EXTERN> -1833.67520 -3703.14720 0.00000 -2570.33948 0.00000 DYNA PRESS> 0.00000 -1458.98389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165000 UPDECI: Nonbond update at step 165020 UPDECI: Nonbond update at step 165040 UPDECI: Nonbond update at step 165060 UPDECI: Nonbond update at step 165080 DYNA> 165100 330.20000 -3785.87497 1996.64235 -5782.51732 292.63321 DYNA PROP> 21.36612 -3768.03342 2055.46521 17.84155 2055.81832 DYNA INTERN> 677.41696 957.22088 0.00000 372.18058 292.47291 DYNA EXTERN> -1829.87772 -3675.05985 0.00000 -2576.87108 0.00000 DYNA PRESS> 0.00000 -1370.54555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165100 UPDECI: Nonbond update at step 165120 UPDECI: Nonbond update at step 165140 UPDECI: Nonbond update at step 165160 UPDECI: Nonbond update at step 165180 DYNA> 165200 330.40000 -3787.56256 2049.79191 -5837.35447 300.42295 DYNA PROP> 20.75296 -3767.35089 2106.26397 20.21166 3583.45976 DYNA INTERN> 659.56936 956.29488 0.00000 353.54160 295.31249 DYNA EXTERN> -1836.14734 -3687.94605 0.00000 -2577.97941 0.00000 DYNA PRESS> 0.00000 -2388.97317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 165200 330.40000 -3787.56256 2049.79191 -5837.35447 300.42295 DYNA PROP> 20.75296 -3771.43246 2106.26397 16.13010 3583.45976 DYNA INTERN> 659.56936 956.29488 0.00000 353.54160 295.31249 DYNA EXTERN> -1836.14734 -3687.94605 0.00000 -2577.97941 0.00000 DYNA PRESS> 0.00000 -2388.97317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165200 UPDECI: Nonbond update at step 165220 UPDECI: Nonbond update at step 165240 UPDECI: Nonbond update at step 165260 UPDECI: Nonbond update at step 165280 DYNA> 165300 330.60000 -3784.32839 2028.37966 -5812.70805 297.28472 DYNA PROP> 21.38117 -3766.38282 2087.42275 17.94557 2121.03101 DYNA INTERN> 688.98418 955.76793 0.00000 369.55841 288.91305 DYNA EXTERN> -1837.47331 -3723.68199 0.00000 -2554.77632 0.00000 DYNA PRESS> 0.00000 -1414.02067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165300 UPDECI: Nonbond update at step 165320 UPDECI: Nonbond update at step 165340 UPDECI: Nonbond update at step 165360 UPDECI: Nonbond update at step 165380 DYNA> 165400 330.80000 -3785.56307 2048.20898 -5833.77204 300.19095 DYNA PROP> 20.90793 -3764.78649 2104.42510 20.77658 2188.95613 DYNA INTERN> 651.84863 938.95024 0.00000 372.71447 296.64255 DYNA EXTERN> -1842.29097 -3738.44990 0.00000 -2513.18707 0.00000 DYNA PRESS> 0.00000 -1459.30409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 165400 330.80000 -3785.56307 2048.20898 -5833.77204 300.19095 DYNA PROP> 20.90793 -3763.88914 2104.42510 21.67392 2188.95613 DYNA INTERN> 651.84863 938.95024 0.00000 372.71447 296.64255 DYNA EXTERN> -1842.29097 -3738.44990 0.00000 -2513.18707 0.00000 DYNA PRESS> 0.00000 -1459.30409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165400 UPDECI: Nonbond update at step 165420 UPDECI: Nonbond update at step 165440 UPDECI: Nonbond update at step 165460 UPDECI: Nonbond update at step 165480 DYNA> 165500 331.00000 -3782.20120 2026.97381 -5809.17501 297.07867 DYNA PROP> 21.52041 -3764.76711 2086.29901 17.43409 1455.41684 DYNA INTERN> 675.86275 944.95387 0.00000 380.62801 296.47052 DYNA EXTERN> -1856.36769 -3730.32918 0.00000 -2520.39329 0.00000 DYNA PRESS> 0.00000 -970.27789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165500 UPDECI: Nonbond update at step 165520 UPDECI: Nonbond update at step 165540 UPDECI: Nonbond update at step 165560 UPDECI: Nonbond update at step 165580 DYNA> 165600 331.20000 -3787.02268 2077.93495 -5864.95762 304.54767 DYNA PROP> 20.54721 -3764.83788 2132.81064 22.18480 2034.53353 DYNA INTERN> 648.85468 946.35142 0.00000 391.48894 283.77928 DYNA EXTERN> -1879.12543 -3742.32997 0.00000 -2513.97654 0.00000 DYNA PRESS> 0.00000 -1356.35569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 165600 331.20000 -3787.02268 2077.93495 -5864.95762 304.54767 DYNA PROP> 20.54721 -3769.74139 2132.81064 17.28128 2034.53353 DYNA INTERN> 648.85468 946.35142 0.00000 391.48894 283.77928 DYNA EXTERN> -1879.12543 -3742.32997 0.00000 -2513.97654 0.00000 DYNA PRESS> 0.00000 -1356.35569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165600 UPDECI: Nonbond update at step 165620 UPDECI: Nonbond update at step 165640 UPDECI: Nonbond update at step 165660 UPDECI: Nonbond update at step 165680 DYNA> 165700 331.40000 -3784.57887 2042.11461 -5826.69348 299.29775 DYNA PROP> 21.23709 -3765.73489 2100.30074 18.84398 977.48185 DYNA INTERN> 656.87272 924.87337 0.00000 367.01366 308.20649 DYNA EXTERN> -1851.87324 -3708.38334 0.00000 -2523.40314 0.00000 DYNA PRESS> 0.00000 -651.65457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165700 UPDECI: Nonbond update at step 165720 UPDECI: Nonbond update at step 165740 UPDECI: Nonbond update at step 165760 UPDECI: Nonbond update at step 165780 DYNA> 165800 331.60000 -3785.47674 2035.93915 -5821.41588 298.39266 DYNA PROP> 20.89199 -3765.82850 2093.30928 19.64823 2348.79952 DYNA INTERN> 656.58227 960.39368 0.00000 378.12369 295.84305 DYNA EXTERN> -1865.28360 -3702.05964 0.00000 -2545.01534 0.00000 DYNA PRESS> 0.00000 -1565.86635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 165800 331.60000 -3785.47674 2035.93915 -5821.41588 298.39266 DYNA PROP> 20.89199 -3771.89570 2093.30928 13.58104 2348.79952 DYNA INTERN> 656.58227 960.39368 0.00000 378.12369 295.84305 DYNA EXTERN> -1865.28360 -3702.05964 0.00000 -2545.01534 0.00000 DYNA PRESS> 0.00000 -1565.86635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165800 UPDECI: Nonbond update at step 165820 UPDECI: Nonbond update at step 165840 UPDECI: Nonbond update at step 165860 UPDECI: Nonbond update at step 165880 DYNA> 165900 331.80000 -3782.84224 1973.87006 -5756.71230 289.29565 DYNA PROP> 21.62318 -3766.16792 2034.30057 16.67432 2074.76686 DYNA INTERN> 648.83265 988.13588 0.00000 405.34835 321.81369 DYNA EXTERN> -1854.09743 -3716.64960 0.00000 -2550.09584 0.00000 DYNA PRESS> 0.00000 -1383.17791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 165900 UPDECI: Nonbond update at step 165920 UPDECI: Nonbond update at step 165940 UPDECI: Nonbond update at step 165960 UPDECI: Nonbond update at step 165980 DYNA> 166000 332.00000 -3786.32055 2065.94524 -5852.26579 302.79043 DYNA PROP> 20.93380 -3764.68012 2122.34796 21.64043 3526.94868 DYNA INTERN> 655.48235 973.35180 0.00000 345.94695 275.41055 DYNA EXTERN> -1857.88137 -3713.62014 0.00000 -2530.95593 0.00000 DYNA PRESS> 0.00000 -2351.29912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 332.00000 -3785.20568 2031.09337 -5816.29905 297.68245 AVER PROP> 21.14846 -3765.94634 2088.87406 19.25934 2157.10989 AVER INTERN> 664.00978 941.33711 0.00000 375.79652 299.14389 AVER EXTERN> -1840.57337 -3714.98037 0.00000 -2541.03261 0.00000 AVER PRESS> 0.00000 -1438.07326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 332.00000 1.67821 25.31093 25.93271 3.70964 FLUC PROP> 0.25157 1.11300 24.50195 1.37532 868.88256 FLUC INTERN> 18.70221 20.48362 0.00000 12.88052 11.26860 FLUC EXTERN> 20.83635 24.40296 0.00000 22.42183 0.00000 FLUC PRESS> 0.00000 579.25504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.56485209E-03 2.56485209E-03 E AT STEP 0 : -3767.2300 -3767.2300 CORR. COEFFICIENT : 0.66523795 0.66523795 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 166000 332.00000 -3786.32055 2065.94524 -5852.26579 302.79043 DYNA PROP> 20.93380 -3762.81604 2122.34796 23.50450 3526.94868 DYNA INTERN> 655.48235 973.35180 0.00000 345.94695 275.41055 DYNA EXTERN> -1857.88137 -3713.62014 0.00000 -2530.95593 0.00000 DYNA PRESS> 0.00000 -2351.29912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166000 UPDECI: Nonbond update at step 166020 UPDECI: Nonbond update at step 166040 UPDECI: Nonbond update at step 166060 UPDECI: Nonbond update at step 166080 DYNA> 166100 332.20000 -3784.61994 2040.38211 -5825.00205 299.04383 DYNA PROP> 21.09958 -3765.25061 2098.07992 19.36933 2683.20464 DYNA INTERN> 652.52834 942.10937 0.00000 382.19482 271.12838 DYNA EXTERN> -1833.61041 -3698.19959 0.00000 -2541.15297 0.00000 DYNA PRESS> 0.00000 -1788.80310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166100 UPDECI: Nonbond update at step 166120 UPDECI: Nonbond update at step 166140 UPDECI: Nonbond update at step 166160 UPDECI: Nonbond update at step 166180 DYNA> 166200 332.40000 -3783.14478 1990.89333 -5774.03811 291.79062 DYNA PROP> 21.35987 -3765.20572 2049.57852 17.93906 1811.83043 DYNA INTERN> 640.83929 982.90726 0.00000 389.66129 289.52423 DYNA EXTERN> -1834.18193 -3704.35543 0.00000 -2538.43282 0.00000 DYNA PRESS> 0.00000 -1207.88695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 166200 332.40000 -3783.14478 1990.89333 -5774.03811 291.79062 DYNA PROP> 21.35987 -3762.68636 2049.57852 20.45842 1811.83043 DYNA INTERN> 640.83929 982.90726 0.00000 389.66129 289.52423 DYNA EXTERN> -1834.18193 -3704.35543 0.00000 -2538.43282 0.00000 DYNA PRESS> 0.00000 -1207.88695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166200 UPDECI: Nonbond update at step 166220 UPDECI: Nonbond update at step 166240 UPDECI: Nonbond update at step 166260 UPDECI: Nonbond update at step 166280 DYNA> 166300 332.60000 -3786.03665 2049.01230 -5835.04895 300.30869 DYNA PROP> 20.77561 -3764.86886 2104.89213 21.16779 2542.72398 DYNA INTERN> 635.44792 942.40646 0.00000 406.26575 288.62774 DYNA EXTERN> -1864.59021 -3709.30808 0.00000 -2533.89853 0.00000 DYNA PRESS> 0.00000 -1695.14932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166300 UPDECI: Nonbond update at step 166320 UPDECI: Nonbond update at step 166340 UPDECI: Nonbond update at step 166360 UPDECI: Nonbond update at step 166380 DYNA> 166400 332.80000 -3782.60385 2031.31289 -5813.91674 297.71462 DYNA PROP> 21.30814 -3764.47132 2089.54007 18.13253 1279.23928 DYNA INTERN> 661.25022 930.73011 0.00000 387.52769 300.45423 DYNA EXTERN> -1814.95010 -3742.86576 0.00000 -2536.06312 0.00000 DYNA PRESS> 0.00000 -852.82619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 166400 332.80000 -3782.60385 2031.31289 -5813.91674 297.71462 DYNA PROP> 21.30814 -3760.42151 2089.54007 22.18235 1279.23928 DYNA INTERN> 661.25022 930.73011 0.00000 387.52769 300.45423 DYNA EXTERN> -1814.95010 -3742.86576 0.00000 -2536.06312 0.00000 DYNA PRESS> 0.00000 -852.82619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166400 UPDECI: Nonbond update at step 166420 UPDECI: Nonbond update at step 166440 UPDECI: Nonbond update at step 166460 UPDECI: Nonbond update at step 166480 DYNA> 166500 333.00000 -3786.00057 2079.38065 -5865.38122 304.75956 DYNA PROP> 20.62343 -3764.43616 2134.46547 21.56441 3261.79250 DYNA INTERN> 670.50316 913.55157 0.00000 399.00893 280.91553 DYNA EXTERN> -1873.65201 -3704.87986 0.00000 -2550.82854 0.00000 DYNA PRESS> 0.00000 -2174.52834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166500 UPDECI: Nonbond update at step 166520 UPDECI: Nonbond update at step 166540 UPDECI: Nonbond update at step 166560 UPDECI: Nonbond update at step 166580 DYNA> 166600 333.20000 -3783.51379 2037.77175 -5821.28555 298.66125 DYNA PROP> 21.09126 -3763.87911 2094.84819 19.63468 1359.68089 DYNA INTERN> 652.18154 906.68254 0.00000 385.31987 322.26022 DYNA EXTERN> -1856.00189 -3704.82342 0.00000 -2526.90441 0.00000 DYNA PRESS> 0.00000 -906.45393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 166600 333.20000 -3783.51379 2037.77175 -5821.28555 298.66125 DYNA PROP> 21.09126 -3762.35112 2094.84819 21.16267 1359.68089 DYNA INTERN> 652.18154 906.68254 0.00000 385.31987 322.26022 DYNA EXTERN> -1856.00189 -3704.82342 0.00000 -2526.90441 0.00000 DYNA PRESS> 0.00000 -906.45393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166600 UPDECI: Nonbond update at step 166620 UPDECI: Nonbond update at step 166640 UPDECI: Nonbond update at step 166660 UPDECI: Nonbond update at step 166680 DYNA> 166700 333.40000 -3783.36070 2010.33516 -5793.69586 294.64007 DYNA PROP> 21.13656 -3763.64984 2067.61423 19.71087 2117.54430 DYNA INTERN> 670.74573 931.83109 0.00000 391.74851 298.61353 DYNA EXTERN> -1855.25548 -3710.05403 0.00000 -2521.32522 0.00000 DYNA PRESS> 0.00000 -1411.69620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166700 UPDECI: Nonbond update at step 166720 UPDECI: Nonbond update at step 166740 UPDECI: Nonbond update at step 166760 UPDECI: Nonbond update at step 166780 DYNA> 166800 333.60000 -3781.81127 2018.14531 -5799.95658 295.78474 DYNA PROP> 21.32351 -3763.82892 2076.79955 17.98235 2077.54687 DYNA INTERN> 667.95726 974.04749 0.00000 398.17135 290.48556 DYNA EXTERN> -1865.11439 -3745.18886 0.00000 -2520.31498 0.00000 DYNA PRESS> 0.00000 -1385.03125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 166800 333.60000 -3781.81127 2018.14531 -5799.95658 295.78474 DYNA PROP> 21.32351 -3755.23474 2076.79955 26.57653 2077.54687 DYNA INTERN> 667.95726 974.04749 0.00000 398.17135 290.48556 DYNA EXTERN> -1865.11439 -3745.18886 0.00000 -2520.31498 0.00000 DYNA PRESS> 0.00000 -1385.03125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166800 UPDECI: Nonbond update at step 166820 UPDECI: Nonbond update at step 166840 UPDECI: Nonbond update at step 166860 UPDECI: Nonbond update at step 166880 DYNA> 166900 333.80000 -3783.52201 2037.59717 -5821.11919 298.63566 DYNA PROP> 20.91320 -3763.79268 2094.54679 19.72933 2203.73653 DYNA INTERN> 638.99247 985.85119 0.00000 389.04562 301.62342 DYNA EXTERN> -1887.07949 -3715.97008 0.00000 -2533.58232 0.00000 DYNA PRESS> 0.00000 -1469.15769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 166900 UPDECI: Nonbond update at step 166920 UPDECI: Nonbond update at step 166940 UPDECI: Nonbond update at step 166960 UPDECI: Nonbond update at step 166980 DYNA> 167000 334.00000 -3786.01797 2074.21223 -5860.23021 304.00206 DYNA PROP> 20.74162 -3764.31574 2129.63752 21.70224 1901.63924 DYNA INTERN> 643.59991 938.03508 0.00000 376.34890 268.87629 DYNA EXTERN> -1844.02731 -3714.86431 0.00000 -2528.19877 0.00000 DYNA PRESS> 0.00000 -1267.75949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 334.00000 -3783.55701 2028.98958 -5812.54659 297.37411 AVER PROP> 21.11746 -3764.37687 2086.52573 19.18014 2042.71253 AVER INTERN> 664.05987 944.48454 0.00000 384.04526 299.14845 AVER EXTERN> -1847.35223 -3724.60322 0.00000 -2532.32927 0.00000 AVER PRESS> 0.00000 -1361.80835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 334.00000 1.24771 24.86737 25.59403 3.64463 FLUC PROP> 0.22426 0.61604 24.19315 1.18842 872.27270 FLUC INTERN> 18.97178 20.82299 0.00000 13.01653 11.84232 FLUC EXTERN> 18.14367 18.06490 0.00000 8.67681 0.00000 FLUC PRESS> 0.00000 581.51513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62814314E-03 1.62814314E-03 E AT STEP 0 : -3765.1918 -3765.1918 CORR. COEFFICIENT : 0.76294601 0.76294601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 167000 334.00000 -3786.01797 2074.21223 -5860.23021 304.00206 DYNA PROP> 20.74162 -3759.24292 2129.63752 26.77505 1901.63924 DYNA INTERN> 643.59991 938.03508 0.00000 376.34890 268.87629 DYNA EXTERN> -1844.02731 -3714.86431 0.00000 -2528.19877 0.00000 DYNA PRESS> 0.00000 -1267.75949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167000 UPDECI: Nonbond update at step 167020 UPDECI: Nonbond update at step 167040 UPDECI: Nonbond update at step 167060 UPDECI: Nonbond update at step 167080 DYNA> 167100 334.20000 -3783.56074 2026.30327 -5809.86401 296.98040 DYNA PROP> 21.34801 -3764.78237 2084.79928 18.77837 2814.88751 DYNA INTERN> 691.35401 914.00431 0.00000 383.87825 290.66375 DYNA EXTERN> -1860.61292 -3693.70217 0.00000 -2535.44924 0.00000 DYNA PRESS> 0.00000 -1876.59168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167100 UPDECI: Nonbond update at step 167120 UPDECI: Nonbond update at step 167140 UPDECI: Nonbond update at step 167160 UPDECI: Nonbond update at step 167180 DYNA> 167200 334.40000 -3783.94709 2032.11378 -5816.06086 297.83200 DYNA PROP> 21.44403 -3764.96460 2090.87613 18.98248 2854.72900 DYNA INTERN> 689.51409 942.81516 0.00000 363.21818 302.70253 DYNA EXTERN> -1872.78964 -3691.95845 0.00000 -2549.56272 0.00000 DYNA PRESS> 0.00000 -1903.15266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 167200 334.40000 -3783.94709 2032.11378 -5816.06086 297.83200 DYNA PROP> 21.44403 -3762.65045 2090.87613 21.29663 2854.72900 DYNA INTERN> 689.51409 942.81516 0.00000 363.21818 302.70253 DYNA EXTERN> -1872.78964 -3691.95845 0.00000 -2549.56272 0.00000 DYNA PRESS> 0.00000 -1903.15266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167200 UPDECI: Nonbond update at step 167220 UPDECI: Nonbond update at step 167240 UPDECI: Nonbond update at step 167260 UPDECI: Nonbond update at step 167280 DYNA> 167300 334.60000 -3787.10752 2069.20775 -5856.31527 303.26859 DYNA PROP> 21.13171 -3766.41013 2126.78695 20.69739 1564.73804 DYNA INTERN> 655.45018 926.85654 0.00000 379.85204 288.81647 DYNA EXTERN> -1874.69603 -3675.27216 0.00000 -2557.32230 0.00000 DYNA PRESS> 0.00000 -1043.15870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167300 UPDECI: Nonbond update at step 167320 UPDECI: Nonbond update at step 167340 UPDECI: Nonbond update at step 167360 UPDECI: Nonbond update at step 167380 DYNA> 167400 334.80000 -3786.01380 2012.94215 -5798.95595 295.02216 DYNA PROP> 21.03913 -3765.19389 2069.68370 20.81990 1544.35393 DYNA INTERN> 656.86571 901.98091 0.00000 384.26633 308.28222 DYNA EXTERN> -1809.09621 -3693.07909 0.00000 -2548.17581 0.00000 DYNA PRESS> 0.00000 -1029.56929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 167400 334.80000 -3786.01380 2012.94215 -5798.95595 295.02216 DYNA PROP> 21.03913 -3756.18343 2069.68370 29.83037 1544.35393 DYNA INTERN> 656.86571 901.98091 0.00000 384.26633 308.28222 DYNA EXTERN> -1809.09621 -3693.07909 0.00000 -2548.17581 0.00000 DYNA PRESS> 0.00000 -1029.56929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167400 UPDECI: Nonbond update at step 167420 UPDECI: Nonbond update at step 167440 UPDECI: Nonbond update at step 167460 UPDECI: Nonbond update at step 167480 DYNA> 167500 335.00000 -3784.03058 2004.28749 -5788.31808 293.75371 DYNA PROP> 21.23637 -3764.99203 2062.59336 19.03856 2362.51104 DYNA INTERN> 660.15355 951.72708 0.00000 367.11303 313.76774 DYNA EXTERN> -1818.84520 -3709.00004 0.00000 -2553.23425 0.00000 DYNA PRESS> 0.00000 -1575.00736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167500 UPDECI: Nonbond update at step 167520 UPDECI: Nonbond update at step 167540 UPDECI: Nonbond update at step 167560 UPDECI: Nonbond update at step 167580 DYNA> 167600 335.20000 -3784.01306 2053.78376 -5837.79682 301.00801 DYNA PROP> 21.11515 -3764.40819 2111.70207 19.60487 1420.85714 DYNA INTERN> 651.10584 938.66354 0.00000 377.15366 312.34280 DYNA EXTERN> -1874.44211 -3687.87928 0.00000 -2554.74128 0.00000 DYNA PRESS> 0.00000 -947.23809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 167600 335.20000 -3784.01306 2053.78376 -5837.79682 301.00801 DYNA PROP> 21.11515 -3764.64323 2111.70207 19.36983 1420.85714 DYNA INTERN> 651.10584 938.66354 0.00000 377.15366 312.34280 DYNA EXTERN> -1874.44211 -3687.87928 0.00000 -2554.74128 0.00000 DYNA PRESS> 0.00000 -947.23809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167600 UPDECI: Nonbond update at step 167620 UPDECI: Nonbond update at step 167640 UPDECI: Nonbond update at step 167660 UPDECI: Nonbond update at step 167680 DYNA> 167700 335.40000 -3783.82740 2034.22949 -5818.05689 298.14208 DYNA PROP> 21.04000 -3763.37790 2091.53918 20.44950 1433.63186 DYNA INTERN> 654.17860 948.63259 0.00000 384.36786 284.11332 DYNA EXTERN> -1864.94345 -3679.66900 0.00000 -2544.73682 0.00000 DYNA PRESS> 0.00000 -955.75457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167700 UPDECI: Nonbond update at step 167720 UPDECI: Nonbond update at step 167740 UPDECI: Nonbond update at step 167760 UPDECI: Nonbond update at step 167780 DYNA> 167800 335.60000 -3782.38299 2035.66568 -5818.04867 298.35258 DYNA PROP> 21.21780 -3762.65381 2093.50720 19.72918 2953.87362 DYNA INTERN> 650.12844 955.41348 0.00000 369.80487 290.47994 DYNA EXTERN> -1847.84554 -3690.84407 0.00000 -2545.18578 0.00000 DYNA PRESS> 0.00000 -1969.24908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 167800 335.60000 -3782.38299 2035.66568 -5818.04867 298.35258 DYNA PROP> 21.21780 -3767.99368 2093.50720 14.38931 2953.87362 DYNA INTERN> 650.12844 955.41348 0.00000 369.80487 290.47994 DYNA EXTERN> -1847.84554 -3690.84407 0.00000 -2545.18578 0.00000 DYNA PRESS> 0.00000 -1969.24908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167800 UPDECI: Nonbond update at step 167820 UPDECI: Nonbond update at step 167840 UPDECI: Nonbond update at step 167860 UPDECI: Nonbond update at step 167880 DYNA> 167900 335.80000 -3779.69409 1982.88614 -5762.58023 290.61707 DYNA PROP> 21.58925 -3762.59114 2043.14800 17.10295 2305.59462 DYNA INTERN> 691.00624 961.24243 0.00000 389.78874 287.94407 DYNA EXTERN> -1871.28679 -3675.75721 0.00000 -2545.51771 0.00000 DYNA PRESS> 0.00000 -1537.06308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 167900 UPDECI: Nonbond update at step 167920 UPDECI: Nonbond update at step 167940 UPDECI: Nonbond update at step 167960 UPDECI: Nonbond update at step 167980 DYNA> 168000 336.00000 -3781.99158 2035.82473 -5817.81630 298.37589 DYNA PROP> 21.29032 -3762.59094 2094.52474 19.40064 859.32259 DYNA INTERN> 665.43447 954.35502 0.00000 355.73830 292.46713 DYNA EXTERN> -1846.82509 -3709.77054 0.00000 -2529.21559 0.00000 DYNA PRESS> 0.00000 -572.88172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 336.00000 -3783.59389 2030.01861 -5813.61250 297.52493 AVER PROP> 21.24786 -3764.19469 2088.23513 19.39920 2138.84415 AVER INTERN> 669.88282 939.41572 0.00000 374.41044 301.89034 AVER EXTERN> -1852.15981 -3699.32668 0.00000 -2547.72532 0.00000 AVER PRESS> 0.00000 -1425.89610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 336.00000 1.49826 24.72917 25.46106 3.62437 FLUC PROP> 0.19887 1.15147 24.09991 1.04637 736.54547 FLUC INTERN> 17.99187 19.97716 0.00000 12.13633 11.54329 FLUC EXTERN> 18.82842 16.13925 0.00000 8.53496 0.00000 FLUC PRESS> 0.00000 491.03031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.09803213E-03 3.09803213E-03 E AT STEP 0 : -3765.7453 -3765.7453 CORR. COEFFICIENT : 0.77668301 0.77668301 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 168000 336.00000 -3781.99158 2035.82473 -5817.81630 298.37589 DYNA PROP> 21.29032 -3765.73136 2094.52474 16.26022 859.32259 DYNA INTERN> 665.43447 954.35502 0.00000 355.73830 292.46713 DYNA EXTERN> -1846.82509 -3709.77054 0.00000 -2529.21559 0.00000 DYNA PRESS> 0.00000 -572.88172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168000 UPDECI: Nonbond update at step 168020 UPDECI: Nonbond update at step 168040 UPDECI: Nonbond update at step 168060 UPDECI: Nonbond update at step 168080 DYNA> 168100 336.20000 -3782.35013 2050.44163 -5832.79176 300.51818 DYNA PROP> 21.14417 -3762.67805 2108.94057 19.67208 3295.19980 DYNA INTERN> 672.13442 966.38324 0.00000 372.17856 287.92095 DYNA EXTERN> -1880.26918 -3722.72106 0.00000 -2528.41869 0.00000 DYNA PRESS> 0.00000 -2196.79987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168100 UPDECI: Nonbond update at step 168120 UPDECI: Nonbond update at step 168140 UPDECI: Nonbond update at step 168160 UPDECI: Nonbond update at step 168180 DYNA> 168200 336.40000 -3780.72407 2038.13458 -5818.85866 298.71442 DYNA PROP> 21.42922 -3763.05150 2098.09320 17.67258 3088.81033 DYNA INTERN> 676.59004 941.09269 0.00000 369.75250 281.59156 DYNA EXTERN> -1886.58399 -3661.25704 0.00000 -2540.04442 0.00000 DYNA PRESS> 0.00000 -2059.20689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 168200 336.40000 -3780.72407 2038.13458 -5818.85866 298.71442 DYNA PROP> 21.42922 -3768.82571 2098.09320 11.89836 3088.81033 DYNA INTERN> 676.59004 941.09269 0.00000 369.75250 281.59156 DYNA EXTERN> -1886.58399 -3661.25704 0.00000 -2540.04442 0.00000 DYNA PRESS> 0.00000 -2059.20689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168200 UPDECI: Nonbond update at step 168220 UPDECI: Nonbond update at step 168240 UPDECI: Nonbond update at step 168260 UPDECI: Nonbond update at step 168280 DYNA> 168300 336.60000 -3781.10669 2037.43321 -5818.53990 298.61163 DYNA PROP> 21.59292 -3762.86362 2097.44793 18.24306 2627.37571 DYNA INTERN> 690.61056 941.45543 0.00000 375.15710 290.32284 DYNA EXTERN> -1895.20606 -3674.92950 0.00000 -2545.95026 0.00000 DYNA PRESS> 0.00000 -1751.58381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168300 UPDECI: Nonbond update at step 168320 UPDECI: Nonbond update at step 168340 UPDECI: Nonbond update at step 168360 UPDECI: Nonbond update at step 168380 DYNA> 168400 336.80000 -3782.52753 2022.91244 -5805.43997 296.48343 DYNA PROP> 21.50061 -3764.10072 2082.49200 18.42682 2646.24185 DYNA INTERN> 702.22930 941.29814 0.00000 358.18668 285.93034 DYNA EXTERN> -1840.86872 -3705.14134 0.00000 -2547.07438 0.00000 DYNA PRESS> 0.00000 -1764.16123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 168400 336.80000 -3782.52753 2022.91244 -5805.43997 296.48343 DYNA PROP> 21.50061 -3765.00468 2082.49200 17.52286 2646.24185 DYNA INTERN> 702.22930 941.29814 0.00000 358.18668 285.93034 DYNA EXTERN> -1840.86872 -3705.14134 0.00000 -2547.07438 0.00000 DYNA PRESS> 0.00000 -1764.16123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168400 UPDECI: Nonbond update at step 168420 UPDECI: Nonbond update at step 168440 UPDECI: Nonbond update at step 168460 UPDECI: Nonbond update at step 168480 DYNA> 168500 337.00000 -3782.89209 2050.99876 -5833.89085 300.59983 DYNA PROP> 21.39427 -3763.95784 2110.19321 18.93425 367.06260 DYNA INTERN> 636.40245 954.23712 0.00000 365.82355 314.11202 DYNA EXTERN> -1852.85818 -3697.38668 0.00000 -2554.22113 0.00000 DYNA PRESS> 0.00000 -244.70840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168500 UPDECI: Nonbond update at step 168520 UPDECI: Nonbond update at step 168540 UPDECI: Nonbond update at step 168560 UPDECI: Nonbond update at step 168580 DYNA> 168600 337.20000 -3784.74971 2025.35688 -5810.10660 296.84169 DYNA PROP> 21.15659 -3764.17793 2083.50792 20.57179 2839.86341 DYNA INTERN> 674.77259 980.87029 0.00000 353.48697 278.73211 DYNA EXTERN> -1848.53417 -3695.54821 0.00000 -2553.88618 0.00000 DYNA PRESS> 0.00000 -1893.24227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 168600 337.20000 -3784.74971 2025.35688 -5810.10660 296.84169 DYNA PROP> 21.15659 -3766.66861 2083.50792 18.08110 2839.86341 DYNA INTERN> 674.77259 980.87029 0.00000 353.48697 278.73211 DYNA EXTERN> -1848.53417 -3695.54821 0.00000 -2553.88618 0.00000 DYNA PRESS> 0.00000 -1893.24227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168600 UPDECI: Nonbond update at step 168620 UPDECI: Nonbond update at step 168640 UPDECI: Nonbond update at step 168660 UPDECI: Nonbond update at step 168680 DYNA> 168700 337.40000 -3784.50175 2057.20923 -5841.71097 301.51006 DYNA PROP> 21.07059 -3763.93570 2115.21099 20.56604 2818.62214 DYNA INTERN> 673.22152 928.20835 0.00000 363.26680 295.18084 DYNA EXTERN> -1832.83620 -3720.68440 0.00000 -2548.06789 0.00000 DYNA PRESS> 0.00000 -1879.08143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168700 UPDECI: Nonbond update at step 168720 UPDECI: Nonbond update at step 168740 UPDECI: Nonbond update at step 168760 UPDECI: Nonbond update at step 168780 DYNA> 168800 337.60000 -3784.48643 2023.55792 -5808.04436 296.57803 DYNA PROP> 21.07455 -3764.37899 2082.48872 20.10745 2427.41736 DYNA INTERN> 650.59543 947.84095 0.00000 397.67099 294.57222 DYNA EXTERN> -1839.72689 -3704.83429 0.00000 -2554.16277 0.00000 DYNA PRESS> 0.00000 -1618.27824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 168800 337.60000 -3784.48643 2023.55792 -5808.04436 296.57803 DYNA PROP> 21.07455 -3762.84400 2082.48872 21.64243 2427.41736 DYNA INTERN> 650.59543 947.84095 0.00000 397.67099 294.57222 DYNA EXTERN> -1839.72689 -3704.83429 0.00000 -2554.16277 0.00000 DYNA PRESS> 0.00000 -1618.27824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168800 UPDECI: Nonbond update at step 168820 UPDECI: Nonbond update at step 168840 UPDECI: Nonbond update at step 168860 UPDECI: Nonbond update at step 168880 DYNA> 168900 337.80000 -3781.57123 2011.45340 -5793.02463 294.80396 DYNA PROP> 21.60120 -3763.83352 2072.06088 17.73771 1453.89303 DYNA INTERN> 668.20876 981.06895 0.00000 386.22854 276.91073 DYNA EXTERN> -1849.05101 -3719.76996 0.00000 -2536.62065 0.00000 DYNA PRESS> 0.00000 -969.26202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 168900 UPDECI: Nonbond update at step 168920 UPDECI: Nonbond update at step 168940 UPDECI: Nonbond update at step 168960 UPDECI: Nonbond update at step 168980 DYNA> 169000 338.00000 -3784.15034 2026.48298 -5810.63332 297.00673 DYNA PROP> 21.14075 -3764.00533 2084.40172 20.14501 2451.03138 DYNA INTERN> 680.69558 931.40722 0.00000 377.00726 304.91879 DYNA EXTERN> -1872.99568 -3688.90593 0.00000 -2542.76056 0.00000 DYNA PRESS> 0.00000 -1634.02092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 338.00000 -3783.12834 2028.59718 -5811.72552 297.31660 AVER PROP> 21.28470 -3763.56006 2087.28958 19.56827 2016.51391 AVER INTERN> 669.83514 942.01829 0.00000 375.74313 295.73485 AVER EXTERN> -1851.72996 -3699.56227 0.00000 -2543.76470 0.00000 AVER PRESS> 0.00000 -1344.34260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 338.00000 1.35160 26.08971 26.74364 3.82378 FLUC PROP> 0.23078 0.66628 25.41851 1.25945 848.89109 FLUC INTERN> 18.58153 20.82321 0.00000 14.64632 11.78026 FLUC EXTERN> 20.68916 20.93634 0.00000 9.57003 0.00000 FLUC PRESS> 0.00000 565.92739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.82683115E-03 -1.82683115E-03 E AT STEP 0 : -3762.6457 -3762.6457 CORR. COEFFICIENT : -0.79149975 -0.79149975 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 169000 338.00000 -3784.15034 2026.48298 -5810.63332 297.00673 DYNA PROP> 21.14075 -3758.66745 2084.40172 25.48290 2451.03138 DYNA INTERN> 680.69558 931.40722 0.00000 377.00726 304.91879 DYNA EXTERN> -1872.99568 -3688.90593 0.00000 -2542.76056 0.00000 DYNA PRESS> 0.00000 -1634.02092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169000 UPDECI: Nonbond update at step 169020 UPDECI: Nonbond update at step 169040 UPDECI: Nonbond update at step 169060 UPDECI: Nonbond update at step 169080 DYNA> 169100 338.20000 -3782.52713 1991.72028 -5774.24742 291.91182 DYNA PROP> 21.22017 -3763.64248 2050.19032 18.88466 1465.02993 DYNA INTERN> 649.35718 979.79240 0.00000 392.01292 312.06633 DYNA EXTERN> -1881.99611 -3675.73468 0.00000 -2549.74545 0.00000 DYNA PRESS> 0.00000 -976.68662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169100 UPDECI: Nonbond update at step 169120 UPDECI: Nonbond update at step 169140 UPDECI: Nonbond update at step 169160 UPDECI: Nonbond update at step 169180 DYNA> 169200 338.40000 -3783.57576 1996.63409 -5780.20985 292.63200 DYNA PROP> 20.93885 -3763.49734 2053.78453 20.07842 1958.83560 DYNA INTERN> 643.36530 963.13930 0.00000 400.41771 304.64095 DYNA EXTERN> -1861.69724 -3679.13404 0.00000 -2550.94183 0.00000 DYNA PRESS> 0.00000 -1305.89040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 169200 338.40000 -3783.57576 1996.63409 -5780.20985 292.63200 DYNA PROP> 20.93885 -3763.90618 2053.78453 19.66958 1958.83560 DYNA INTERN> 643.36530 963.13930 0.00000 400.41771 304.64095 DYNA EXTERN> -1861.69724 -3679.13404 0.00000 -2550.94183 0.00000 DYNA PRESS> 0.00000 -1305.89040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169200 UPDECI: Nonbond update at step 169220 UPDECI: Nonbond update at step 169240 UPDECI: Nonbond update at step 169260 UPDECI: Nonbond update at step 169280 DYNA> 169300 338.60000 -3781.70898 1990.73580 -5772.44478 291.76753 DYNA PROP> 21.46180 -3763.08949 2049.78811 18.61949 2023.45327 DYNA INTERN> 684.25993 952.27318 0.00000 394.71244 302.57492 DYNA EXTERN> -1863.19842 -3696.30966 0.00000 -2546.75716 0.00000 DYNA PRESS> 0.00000 -1348.96885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169300 UPDECI: Nonbond update at step 169320 UPDECI: Nonbond update at step 169340 UPDECI: Nonbond update at step 169360 UPDECI: Nonbond update at step 169380 DYNA> 169400 338.80000 -3782.93549 1995.74671 -5778.68220 292.50194 DYNA PROP> 21.00000 -3763.01432 2053.53705 19.92117 2514.90877 DYNA INTERN> 647.32095 939.36755 0.00000 405.69153 319.60394 DYNA EXTERN> -1849.30487 -3682.94468 0.00000 -2558.41661 0.00000 DYNA PRESS> 0.00000 -1676.60585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 169400 338.80000 -3782.93549 1995.74671 -5778.68220 292.50194 DYNA PROP> 21.00000 -3767.05114 2053.53705 15.88435 2514.90877 DYNA INTERN> 647.32095 939.36755 0.00000 405.69153 319.60394 DYNA EXTERN> -1849.30487 -3682.94468 0.00000 -2558.41661 0.00000 DYNA PRESS> 0.00000 -1676.60585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169400 UPDECI: Nonbond update at step 169420 UPDECI: Nonbond update at step 169440 UPDECI: Nonbond update at step 169460 UPDECI: Nonbond update at step 169480 DYNA> 169500 339.00000 -3781.44114 2022.55200 -5803.99314 296.43060 DYNA PROP> 21.37910 -3762.69518 2082.03581 18.74596 2510.12936 DYNA INTERN> 675.51979 939.36580 0.00000 378.41967 284.47977 DYNA EXTERN> -1821.81158 -3718.00522 0.00000 -2541.96137 0.00000 DYNA PRESS> 0.00000 -1673.41957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169500 UPDECI: Nonbond update at step 169520 UPDECI: Nonbond update at step 169540 UPDECI: Nonbond update at step 169560 UPDECI: Nonbond update at step 169580 DYNA> 169600 339.20000 -3779.39133 2023.16258 -5802.55391 296.52009 DYNA PROP> 21.75690 -3761.93042 2084.67958 17.46091 1117.06608 DYNA INTERN> 658.22151 971.22611 0.00000 374.28453 297.26724 DYNA EXTERN> -1848.24610 -3725.43338 0.00000 -2529.87382 0.00000 DYNA PRESS> 0.00000 -744.71072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 169600 339.20000 -3779.39133 2023.16258 -5802.55391 296.52009 DYNA PROP> 21.75690 -3757.01404 2084.67958 22.37729 1117.06608 DYNA INTERN> 658.22151 971.22611 0.00000 374.28453 297.26724 DYNA EXTERN> -1848.24610 -3725.43338 0.00000 -2529.87382 0.00000 DYNA PRESS> 0.00000 -744.71072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169600 UPDECI: Nonbond update at step 169620 UPDECI: Nonbond update at step 169640 UPDECI: Nonbond update at step 169660 UPDECI: Nonbond update at step 169680 DYNA> 169700 339.40000 -3779.15799 2008.55263 -5787.71061 294.37881 DYNA PROP> 21.64855 -3760.45647 2068.74206 18.70151 1817.61837 DYNA INTERN> 701.26258 935.78673 0.00000 376.22115 298.53532 DYNA EXTERN> -1855.45302 -3733.22886 0.00000 -2510.83451 0.00000 DYNA PRESS> 0.00000 -1211.74558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169700 UPDECI: Nonbond update at step 169720 UPDECI: Nonbond update at step 169740 UPDECI: Nonbond update at step 169760 UPDECI: Nonbond update at step 169780 DYNA> 169800 339.60000 -3779.51654 2042.88149 -5822.39803 299.41014 DYNA PROP> 21.54297 -3760.01532 2102.58125 19.50122 2665.50990 DYNA INTERN> 679.04784 960.36818 0.00000 361.87753 296.68105 DYNA EXTERN> -1895.78357 -3708.40203 0.00000 -2516.18703 0.00000 DYNA PRESS> 0.00000 -1777.00660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 169800 339.60000 -3779.51654 2042.88149 -5822.39803 299.41014 DYNA PROP> 21.54297 -3759.72131 2102.58125 19.79523 2665.50990 DYNA INTERN> 679.04784 960.36818 0.00000 361.87753 296.68105 DYNA EXTERN> -1895.78357 -3708.40203 0.00000 -2516.18703 0.00000 DYNA PRESS> 0.00000 -1777.00660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169800 UPDECI: Nonbond update at step 169820 UPDECI: Nonbond update at step 169840 UPDECI: Nonbond update at step 169860 UPDECI: Nonbond update at step 169880 DYNA> 169900 339.80000 -3779.75036 2023.07731 -5802.82767 296.50759 DYNA PROP> 21.51818 -3759.90562 2082.47961 19.84475 2603.80266 DYNA INTERN> 677.14768 931.54579 0.00000 396.10657 300.59151 DYNA EXTERN> -1891.72313 -3688.79078 0.00000 -2527.70530 0.00000 DYNA PRESS> 0.00000 -1735.86844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 169900 UPDECI: Nonbond update at step 169920 UPDECI: Nonbond update at step 169940 UPDECI: Nonbond update at step 169960 UPDECI: Nonbond update at step 169980 DYNA> 170000 340.00000 -3781.22511 2071.67777 -5852.90288 303.63060 DYNA PROP> 20.92044 -3760.24752 2128.99748 20.97759 3317.80086 DYNA INTERN> 651.33393 940.12251 0.00000 391.96980 306.03154 DYNA EXTERN> -1870.21141 -3736.08819 0.00000 -2536.06105 0.00000 DYNA PRESS> 0.00000 -2211.86724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 340.00000 -3781.51674 2027.53910 -5809.05584 297.16152 AVER PROP> 21.27169 -3761.92906 2086.31423 19.58768 2070.35545 AVER INTERN> 665.81083 944.24456 0.00000 383.94925 301.92702 AVER EXTERN> -1863.33263 -3704.86182 0.00000 -2536.79305 0.00000 AVER PRESS> 0.00000 -1380.23697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 340.00000 1.79317 25.22176 25.86299 3.69657 FLUC PROP> 0.23185 1.57389 24.69156 1.22177 788.55997 FLUC INTERN> 17.13055 19.93722 0.00000 14.60315 12.13438 FLUC EXTERN> 19.54009 22.42804 0.00000 15.90823 0.00000 FLUC PRESS> 0.00000 525.70664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.24905353E-03 5.24905353E-03 E AT STEP 0 : -3764.5562 -3764.5562 CORR. COEFFICIENT : 0.96275418 0.96275418 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 170000 340.00000 -3781.22511 2071.67777 -5852.90288 303.63060 DYNA PROP> 20.92044 -3765.70777 2128.99748 15.51734 3317.80086 DYNA INTERN> 651.33393 940.12251 0.00000 391.96980 306.03154 DYNA EXTERN> -1870.21141 -3736.08819 0.00000 -2536.06105 0.00000 DYNA PRESS> 0.00000 -2211.86724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170000 UPDECI: Nonbond update at step 170020 UPDECI: Nonbond update at step 170040 UPDECI: Nonbond update at step 170060 UPDECI: Nonbond update at step 170080 DYNA> 170100 340.20000 -3779.81004 2039.34264 -5819.15269 298.89148 DYNA PROP> 21.39411 -3760.75504 2099.10265 19.05500 1467.79174 DYNA INTERN> 649.00322 952.05673 0.00000 381.64302 300.11631 DYNA EXTERN> -1880.65243 -3685.09108 0.00000 -2536.22846 0.00000 DYNA PRESS> 0.00000 -978.52783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170100 UPDECI: Nonbond update at step 170120 UPDECI: Nonbond update at step 170140 UPDECI: Nonbond update at step 170160 UPDECI: Nonbond update at step 170180 DYNA> 170200 340.40000 -3780.44237 2032.81059 -5813.25296 297.93413 DYNA PROP> 21.15266 -3760.40263 2091.61029 20.03974 2274.80494 DYNA INTERN> 671.10796 930.90878 0.00000 366.63570 300.29125 DYNA EXTERN> -1869.25094 -3676.78647 0.00000 -2536.15925 0.00000 DYNA PRESS> 0.00000 -1516.53663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 170200 340.40000 -3780.44237 2032.81059 -5813.25296 297.93413 DYNA PROP> 21.15266 -3767.22017 2091.61029 13.22220 2274.80494 DYNA INTERN> 671.10796 930.90878 0.00000 366.63570 300.29125 DYNA EXTERN> -1869.25094 -3676.78647 0.00000 -2536.15925 0.00000 DYNA PRESS> 0.00000 -1516.53663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170200 UPDECI: Nonbond update at step 170220 UPDECI: Nonbond update at step 170240 UPDECI: Nonbond update at step 170260 UPDECI: Nonbond update at step 170280 DYNA> 170300 340.60000 -3779.90148 2034.70616 -5814.60764 298.21195 DYNA PROP> 21.45926 -3759.79161 2094.52256 20.10987 1497.78951 DYNA INTERN> 676.65393 942.09603 0.00000 345.35154 305.86767 DYNA EXTERN> -1863.02812 -3694.94029 0.00000 -2526.60841 0.00000 DYNA PRESS> 0.00000 -998.52634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170300 UPDECI: Nonbond update at step 170320 UPDECI: Nonbond update at step 170340 UPDECI: Nonbond update at step 170360 UPDECI: Nonbond update at step 170380 DYNA> 170400 340.80000 -3779.80836 1992.41205 -5772.22041 292.01321 DYNA PROP> 21.39346 -3760.16084 2052.35824 19.64752 2164.50475 DYNA INTERN> 645.20005 959.35956 0.00000 377.36648 313.35380 DYNA EXTERN> -1817.61389 -3713.45872 0.00000 -2536.42769 0.00000 DYNA PRESS> 0.00000 -1443.00317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 170400 340.80000 -3779.80836 1992.41205 -5772.22041 292.01321 DYNA PROP> 21.39346 -3760.45781 2052.35824 19.35055 2164.50475 DYNA INTERN> 645.20005 959.35956 0.00000 377.36648 313.35380 DYNA EXTERN> -1817.61389 -3713.45872 0.00000 -2536.42769 0.00000 DYNA PRESS> 0.00000 -1443.00317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170400 UPDECI: Nonbond update at step 170420 UPDECI: Nonbond update at step 170440 UPDECI: Nonbond update at step 170460 UPDECI: Nonbond update at step 170480 DYNA> 170500 341.00000 -3781.47722 2017.02641 -5798.50363 295.62075 DYNA PROP> 20.92423 -3760.24717 2075.16000 21.23005 2803.33870 DYNA INTERN> 636.32580 938.45858 0.00000 389.10297 301.92582 DYNA EXTERN> -1855.44343 -3657.30471 0.00000 -2551.56867 0.00000 DYNA PRESS> 0.00000 -1868.89246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170500 UPDECI: Nonbond update at step 170520 UPDECI: Nonbond update at step 170540 UPDECI: Nonbond update at step 170560 UPDECI: Nonbond update at step 170580 DYNA> 170600 341.20000 -3776.61619 2009.58046 -5786.19665 294.52946 DYNA PROP> 21.71957 -3759.54681 2071.42911 17.06938 1102.38174 DYNA INTERN> 649.42851 971.23814 0.00000 390.38680 294.82793 DYNA EXTERN> -1895.70956 -3654.61560 0.00000 -2541.75287 0.00000 DYNA PRESS> 0.00000 -734.92116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 170600 341.20000 -3776.61619 2009.58046 -5786.19665 294.52946 DYNA PROP> 21.71957 -3751.80628 2071.42911 24.80990 1102.38174 DYNA INTERN> 649.42851 971.23814 0.00000 390.38680 294.82793 DYNA EXTERN> -1895.70956 -3654.61560 0.00000 -2541.75287 0.00000 DYNA PRESS> 0.00000 -734.92116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170600 UPDECI: Nonbond update at step 170620 UPDECI: Nonbond update at step 170640 UPDECI: Nonbond update at step 170660 UPDECI: Nonbond update at step 170680 DYNA> 170700 341.40000 -3779.28764 2063.36636 -5842.65399 302.41246 DYNA PROP> 21.35498 -3758.93153 2122.34477 20.35611 1493.19965 DYNA INTERN> 669.06010 912.07182 0.00000 370.44417 281.28848 DYNA EXTERN> -1856.01141 -3687.49316 0.00000 -2532.01399 0.00000 DYNA PRESS> 0.00000 -995.46643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170700 UPDECI: Nonbond update at step 170720 UPDECI: Nonbond update at step 170740 UPDECI: Nonbond update at step 170760 UPDECI: Nonbond update at step 170780 DYNA> 170800 341.60000 -3778.57058 2027.26399 -5805.83457 297.12120 DYNA PROP> 21.58646 -3759.24945 2087.22592 19.32113 2143.17196 DYNA INTERN> 686.35013 948.24599 0.00000 355.83860 282.71642 DYNA EXTERN> -1882.98200 -3661.99577 0.00000 -2534.00794 0.00000 DYNA PRESS> 0.00000 -1428.78131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 170800 341.60000 -3778.57058 2027.26399 -5805.83457 297.12120 DYNA PROP> 21.58646 -3757.40672 2087.22592 21.16386 2143.17196 DYNA INTERN> 686.35013 948.24599 0.00000 355.83860 282.71642 DYNA EXTERN> -1882.98200 -3661.99577 0.00000 -2534.00794 0.00000 DYNA PRESS> 0.00000 -1428.78131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170800 UPDECI: Nonbond update at step 170820 UPDECI: Nonbond update at step 170840 UPDECI: Nonbond update at step 170860 UPDECI: Nonbond update at step 170880 DYNA> 170900 341.80000 -3778.56065 2045.22107 -5823.78173 299.75304 DYNA PROP> 21.16892 -3758.42770 2104.02652 20.13295 2625.39440 DYNA INTERN> 656.63981 959.68140 0.00000 381.22318 300.98401 DYNA EXTERN> -1882.83095 -3723.46193 0.00000 -2516.01724 0.00000 DYNA PRESS> 0.00000 -1750.26294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170900 UPDECI: Nonbond update at step 170920 UPDECI: Nonbond update at step 170940 UPDECI: Nonbond update at step 170960 UPDECI: Nonbond update at step 170980 DYNA> 171000 342.00000 -3778.74796 2034.39633 -5813.14429 298.16654 DYNA PROP> 21.05763 -3757.94448 2092.56642 20.80348 2886.95086 DYNA INTERN> 663.09911 944.83577 0.00000 374.82123 309.54773 DYNA EXTERN> -1865.04357 -3742.82407 0.00000 -2497.58050 0.00000 DYNA PRESS> 0.00000 -1924.63390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 342.00000 -3779.42855 2035.00090 -5814.42945 298.25514 AVER PROP> 21.32940 -3759.65159 2094.32737 19.77696 2183.37234 AVER INTERN> 666.36626 945.05163 0.00000 373.26407 294.30134 AVER EXTERN> -1869.32057 -3690.43081 0.00000 -2533.66137 0.00000 AVER PRESS> 0.00000 -1455.58156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 342.00000 1.33303 24.13226 24.62266 3.53689 FLUC PROP> 0.22247 0.76976 23.47903 1.19378 780.63627 FLUC INTERN> 18.55764 19.98059 0.00000 12.15145 11.21995 FLUC EXTERN> 18.40976 26.58180 0.00000 12.81033 0.00000 FLUC PRESS> 0.00000 520.42418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.29267073E-03 2.29267073E-03 E AT STEP 0 : -3760.7991 -3760.7991 CORR. COEFFICIENT : 0.85980154 0.85980154 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 171000 342.00000 -3778.74796 2034.39633 -5813.14429 298.16654 DYNA PROP> 21.05763 -3755.21152 2092.56642 23.53644 2886.95086 DYNA INTERN> 663.09911 944.83577 0.00000 374.82123 309.54773 DYNA EXTERN> -1865.04357 -3742.82407 0.00000 -2497.58050 0.00000 DYNA PRESS> 0.00000 -1924.63390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171000 UPDECI: Nonbond update at step 171020 UPDECI: Nonbond update at step 171040 UPDECI: Nonbond update at step 171060 UPDECI: Nonbond update at step 171080 DYNA> 171100 342.20000 -3776.38333 2012.09838 -5788.48171 294.89849 DYNA PROP> 21.38906 -3757.65630 2071.84340 18.72703 1431.37301 DYNA INTERN> 661.53534 933.29548 0.00000 393.91958 292.92219 DYNA EXTERN> -1849.11352 -3714.47104 0.00000 -2506.56974 0.00000 DYNA PRESS> 0.00000 -954.24867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171100 UPDECI: Nonbond update at step 171120 UPDECI: Nonbond update at step 171140 UPDECI: Nonbond update at step 171160 UPDECI: Nonbond update at step 171180 DYNA> 171200 342.40000 -3779.28461 2074.16383 -5853.44844 303.99497 DYNA PROP> 21.15388 -3758.43557 2131.53050 20.84904 2227.69167 DYNA INTERN> 667.27562 931.97844 0.00000 366.44264 292.61448 DYNA EXTERN> -1883.53641 -3712.92825 0.00000 -2515.29497 0.00000 DYNA PRESS> 0.00000 -1485.12778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 171200 342.40000 -3779.28461 2074.16383 -5853.44844 303.99497 DYNA PROP> 21.15388 -3756.97515 2131.53050 22.30946 2227.69167 DYNA INTERN> 667.27562 931.97844 0.00000 366.44264 292.61448 DYNA EXTERN> -1883.53641 -3712.92825 0.00000 -2515.29497 0.00000 DYNA PRESS> 0.00000 -1485.12778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171200 UPDECI: Nonbond update at step 171220 UPDECI: Nonbond update at step 171240 UPDECI: Nonbond update at step 171260 UPDECI: Nonbond update at step 171280 DYNA> 171300 342.60000 -3778.25680 2001.09375 -5779.35055 293.28562 DYNA PROP> 21.50558 -3758.82356 2060.35153 19.43324 1358.31501 DYNA INTERN> 664.57802 958.65526 0.00000 373.71150 316.88569 DYNA EXTERN> -1874.77391 -3699.70459 0.00000 -2518.70251 0.00000 DYNA PRESS> 0.00000 -905.54334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171300 UPDECI: Nonbond update at step 171320 UPDECI: Nonbond update at step 171340 UPDECI: Nonbond update at step 171360 UPDECI: Nonbond update at step 171380 DYNA> 171400 342.80000 -3776.83837 2034.63615 -5811.47452 298.20169 DYNA PROP> 21.57617 -3758.62230 2094.66421 18.21607 2413.45611 DYNA INTERN> 691.80578 910.72769 0.00000 378.83692 303.75446 DYNA EXTERN> -1850.27432 -3718.26005 0.00000 -2528.06500 0.00000 DYNA PRESS> 0.00000 -1608.97074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 171400 342.80000 -3776.83837 2034.63615 -5811.47452 298.20169 DYNA PROP> 21.57617 -3755.09235 2094.66421 21.74602 2413.45611 DYNA INTERN> 691.80578 910.72769 0.00000 378.83692 303.75446 DYNA EXTERN> -1850.27432 -3718.26005 0.00000 -2528.06500 0.00000 DYNA PRESS> 0.00000 -1608.97074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171400 UPDECI: Nonbond update at step 171420 UPDECI: Nonbond update at step 171440 UPDECI: Nonbond update at step 171460 UPDECI: Nonbond update at step 171480 DYNA> 171500 343.00000 -3778.99100 2035.59049 -5814.58148 298.34156 DYNA PROP> 21.28633 -3759.21396 2094.39341 19.77704 3192.61496 DYNA INTERN> 660.47324 963.70189 0.00000 383.13817 299.45110 DYNA EXTERN> -1887.03979 -3688.46775 0.00000 -2545.83835 0.00000 DYNA PRESS> 0.00000 -2128.40997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171500 UPDECI: Nonbond update at step 171520 UPDECI: Nonbond update at step 171540 UPDECI: Nonbond update at step 171560 UPDECI: Nonbond update at step 171580 DYNA> 171600 343.20000 -3779.88386 2051.37757 -5831.26143 300.65535 DYNA PROP> 20.91133 -3758.99586 2108.96457 20.88800 2151.82297 DYNA INTERN> 629.02258 960.78048 0.00000 371.58829 292.71390 DYNA EXTERN> -1847.32240 -3698.65373 0.00000 -2539.39055 0.00000 DYNA PRESS> 0.00000 -1434.54865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 171600 343.20000 -3779.88386 2051.37757 -5831.26143 300.65535 DYNA PROP> 20.91133 -3760.98079 2108.96457 18.90307 2151.82297 DYNA INTERN> 629.02258 960.78048 0.00000 371.58829 292.71390 DYNA EXTERN> -1847.32240 -3698.65373 0.00000 -2539.39055 0.00000 DYNA PRESS> 0.00000 -1434.54865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171600 UPDECI: Nonbond update at step 171620 UPDECI: Nonbond update at step 171640 UPDECI: Nonbond update at step 171660 UPDECI: Nonbond update at step 171680 DYNA> 171700 343.40000 -3778.41041 2004.16482 -5782.57523 293.73573 DYNA PROP> 21.28097 -3759.56394 2063.39993 18.84647 1981.32724 DYNA INTERN> 669.14969 956.58602 0.00000 394.46025 307.44972 DYNA EXTERN> -1869.82706 -3682.33838 0.00000 -2558.05547 0.00000 DYNA PRESS> 0.00000 -1320.88482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171700 UPDECI: Nonbond update at step 171720 UPDECI: Nonbond update at step 171740 UPDECI: Nonbond update at step 171760 UPDECI: Nonbond update at step 171780 DYNA> 171800 343.60000 -3776.91499 2022.49967 -5799.41465 296.42293 DYNA PROP> 21.42434 -3758.77250 2082.04774 18.14249 2099.95612 DYNA INTERN> 679.50767 929.45329 0.00000 385.21134 281.27799 DYNA EXTERN> -1863.92184 -3676.61564 0.00000 -2534.32746 0.00000 DYNA PRESS> 0.00000 -1399.97075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 171800 343.60000 -3776.91499 2022.49967 -5799.41465 296.42293 DYNA PROP> 21.42434 -3754.55901 2082.04774 22.35598 2099.95612 DYNA INTERN> 679.50767 929.45329 0.00000 385.21134 281.27799 DYNA EXTERN> -1863.92184 -3676.61564 0.00000 -2534.32746 0.00000 DYNA PRESS> 0.00000 -1399.97075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171800 UPDECI: Nonbond update at step 171820 UPDECI: Nonbond update at step 171840 UPDECI: Nonbond update at step 171860 UPDECI: Nonbond update at step 171880 DYNA> 171900 343.80000 -3776.45268 2002.53158 -5778.98426 293.49635 DYNA PROP> 21.22589 -3758.31344 2061.49844 18.13924 1736.86571 DYNA INTERN> 656.52270 962.54142 0.00000 385.33490 330.12189 DYNA EXTERN> -1895.03309 -3693.69118 0.00000 -2524.78090 0.00000 DYNA PRESS> 0.00000 -1157.91047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 171900 UPDECI: Nonbond update at step 171920 UPDECI: Nonbond update at step 171940 UPDECI: Nonbond update at step 171960 UPDECI: Nonbond update at step 171980 DYNA> 172000 344.00000 -3778.78616 2069.62540 -5848.41155 303.32980 DYNA PROP> 20.81025 -3758.24601 2125.61505 20.54014 1897.11804 DYNA INTERN> 632.12427 950.87257 0.00000 353.57077 292.84207 DYNA EXTERN> -1878.71031 -3686.02109 0.00000 -2513.08983 0.00000 DYNA PRESS> 0.00000 -1264.74536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 344.00000 -3778.14989 2031.46703 -5809.61693 297.73721 AVER PROP> 21.20871 -3758.60702 2090.10188 19.54287 2056.37137 AVER INTERN> 659.15819 947.08827 0.00000 381.10023 296.84160 AVER EXTERN> -1870.50023 -3696.26584 0.00000 -2527.03914 0.00000 AVER PRESS> 0.00000 -1370.91425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 344.00000 1.24625 23.69850 24.32371 3.47331 FLUC PROP> 0.21837 0.60303 22.96773 1.17146 757.11759 FLUC INTERN> 17.67973 19.75973 0.00000 11.64781 12.15175 FLUC EXTERN> 20.25324 23.59219 0.00000 15.61177 0.00000 FLUC PRESS> 0.00000 504.74506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.50127634E-04 -4.50127634E-04 E AT STEP 0 : -3758.3817 -3758.3817 CORR. COEFFICIENT : -0.21547786 -0.21547786 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 172000 344.00000 -3778.78616 2069.62540 -5848.41155 303.32980 DYNA PROP> 20.81025 -3764.43093 2125.61505 14.35523 1897.11804 DYNA INTERN> 632.12427 950.87257 0.00000 353.57077 292.84207 DYNA EXTERN> -1878.71031 -3686.02109 0.00000 -2513.08983 0.00000 DYNA PRESS> 0.00000 -1264.74536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172000 UPDECI: Nonbond update at step 172020 UPDECI: Nonbond update at step 172040 UPDECI: Nonbond update at step 172060 UPDECI: Nonbond update at step 172080 DYNA> 172100 344.20000 -3777.37864 2021.70763 -5799.08626 296.30685 DYNA PROP> 21.05627 -3757.89519 2079.56320 19.48345 2532.41790 DYNA INTERN> 645.93093 962.25729 0.00000 374.47688 314.45128 DYNA EXTERN> -1883.41063 -3692.13774 0.00000 -2520.65427 0.00000 DYNA PRESS> 0.00000 -1688.27860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172100 UPDECI: Nonbond update at step 172120 UPDECI: Nonbond update at step 172140 UPDECI: Nonbond update at step 172160 UPDECI: Nonbond update at step 172180 DYNA> 172200 344.40000 -3776.09116 1999.30876 -5775.39992 293.02401 DYNA PROP> 21.28119 -3758.11290 2058.19036 17.97826 2444.06976 DYNA INTERN> 668.42379 942.27343 0.00000 389.97546 305.08102 DYNA EXTERN> -1871.34614 -3680.68334 0.00000 -2529.12413 0.00000 DYNA PRESS> 0.00000 -1629.37984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 172200 344.40000 -3776.09116 1999.30876 -5775.39992 293.02401 DYNA PROP> 21.28119 -3750.51862 2058.19036 25.57254 2444.06976 DYNA INTERN> 668.42379 942.27343 0.00000 389.97546 305.08102 DYNA EXTERN> -1871.34614 -3680.68334 0.00000 -2529.12413 0.00000 DYNA PRESS> 0.00000 -1629.37984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172200 UPDECI: Nonbond update at step 172220 UPDECI: Nonbond update at step 172240 UPDECI: Nonbond update at step 172260 UPDECI: Nonbond update at step 172280 DYNA> 172300 344.60000 -3776.06657 1978.81623 -5754.88280 290.02057 DYNA PROP> 21.46602 -3758.39098 2038.16492 17.67559 2581.87907 DYNA INTERN> 688.78432 998.83211 0.00000 396.48739 289.42783 DYNA EXTERN> -1882.26580 -3726.56654 0.00000 -2519.58210 0.00000 DYNA PRESS> 0.00000 -1721.25272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172300 UPDECI: Nonbond update at step 172320 UPDECI: Nonbond update at step 172340 UPDECI: Nonbond update at step 172360 UPDECI: Nonbond update at step 172380 DYNA> 172400 344.80000 -3777.11438 2037.93913 -5815.05351 298.68578 DYNA PROP> 21.02494 -3757.59123 2095.47659 19.52315 809.68341 DYNA INTERN> 644.60448 951.08238 0.00000 368.25485 293.66191 DYNA EXTERN> -1846.82714 -3700.93241 0.00000 -2524.89757 0.00000 DYNA PRESS> 0.00000 -539.78894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 172400 344.80000 -3777.11438 2037.93913 -5815.05351 298.68578 DYNA PROP> 21.02494 -3752.47468 2095.47659 24.63970 809.68341 DYNA INTERN> 644.60448 951.08238 0.00000 368.25485 293.66191 DYNA EXTERN> -1846.82714 -3700.93241 0.00000 -2524.89757 0.00000 DYNA PRESS> 0.00000 -539.78894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172400 UPDECI: Nonbond update at step 172420 UPDECI: Nonbond update at step 172440 UPDECI: Nonbond update at step 172460 UPDECI: Nonbond update at step 172480 DYNA> 172500 345.00000 -3778.98746 2079.11734 -5858.10479 304.72097 DYNA PROP> 20.82267 -3757.67540 2134.97772 21.31206 3100.46184 DYNA INTERN> 647.27296 919.96032 0.00000 351.43642 319.04025 DYNA EXTERN> -1865.98438 -3697.05769 0.00000 -2532.77267 0.00000 DYNA PRESS> 0.00000 -2066.97456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172500 UPDECI: Nonbond update at step 172520 UPDECI: Nonbond update at step 172540 UPDECI: Nonbond update at step 172560 UPDECI: Nonbond update at step 172580 DYNA> 172600 345.20000 -3778.27957 2032.62636 -5810.90593 297.90713 DYNA PROP> 20.87919 -3757.08227 2089.01640 21.19730 2305.01412 DYNA INTERN> 659.97421 944.54743 0.00000 398.72079 312.58418 DYNA EXTERN> -1895.83093 -3702.42798 0.00000 -2528.47362 0.00000 DYNA PRESS> 0.00000 -1536.67608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 172600 345.20000 -3778.27957 2032.62636 -5810.90593 297.90713 DYNA PROP> 20.87919 -3762.63028 2089.01640 15.64929 2305.01412 DYNA INTERN> 659.97421 944.54743 0.00000 398.72079 312.58418 DYNA EXTERN> -1895.83093 -3702.42798 0.00000 -2528.47362 0.00000 DYNA PRESS> 0.00000 -1536.67608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172600 UPDECI: Nonbond update at step 172620 UPDECI: Nonbond update at step 172640 UPDECI: Nonbond update at step 172660 UPDECI: Nonbond update at step 172680 DYNA> 172700 345.40000 -3777.26972 2019.97780 -5797.24753 296.05332 DYNA PROP> 20.93290 -3757.91855 2077.04660 19.35117 2875.60550 DYNA INTERN> 659.87546 965.35605 0.00000 370.89114 306.54043 DYNA EXTERN> -1922.57845 -3646.21164 0.00000 -2531.12052 0.00000 DYNA PRESS> 0.00000 -1917.07034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172700 UPDECI: Nonbond update at step 172720 UPDECI: Nonbond update at step 172740 UPDECI: Nonbond update at step 172760 UPDECI: Nonbond update at step 172780 DYNA> 172800 345.60000 -3778.09275 2033.52982 -5811.62257 298.03954 DYNA PROP> 20.90300 -3758.10211 2090.29831 19.99064 2153.57906 DYNA INTERN> 648.65004 948.12109 0.00000 366.51671 294.86696 DYNA EXTERN> -1877.24903 -3651.12814 0.00000 -2541.40018 0.00000 DYNA PRESS> 0.00000 -1435.71937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 172800 345.60000 -3778.09275 2033.52982 -5811.62257 298.03954 DYNA PROP> 20.90300 -3758.93914 2090.29831 19.15361 2153.57906 DYNA INTERN> 648.65004 948.12109 0.00000 366.51671 294.86696 DYNA EXTERN> -1877.24903 -3651.12814 0.00000 -2541.40018 0.00000 DYNA PRESS> 0.00000 -1435.71937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172800 UPDECI: Nonbond update at step 172820 UPDECI: Nonbond update at step 172840 UPDECI: Nonbond update at step 172860 UPDECI: Nonbond update at step 172880 DYNA> 172900 345.80000 -3776.90029 2045.44007 -5822.34036 299.78514 DYNA PROP> 20.92246 -3757.57254 2103.03811 19.32775 2069.99068 DYNA INTERN> 643.42760 962.14733 0.00000 383.89921 281.03750 DYNA EXTERN> -1881.80061 -3680.64035 0.00000 -2530.41103 0.00000 DYNA PRESS> 0.00000 -1379.99379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 172900 UPDECI: Nonbond update at step 172920 UPDECI: Nonbond update at step 172940 UPDECI: Nonbond update at step 172960 UPDECI: Nonbond update at step 172980 DYNA> 173000 346.00000 -3777.86116 2063.18517 -5841.04633 302.38591 DYNA PROP> 20.79987 -3757.58952 2119.34570 20.27164 1772.95204 DYNA INTERN> 623.91127 968.10833 0.00000 371.84373 314.92786 DYNA EXTERN> -1897.23619 -3695.66742 0.00000 -2526.93391 0.00000 DYNA PRESS> 0.00000 -1181.96803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 346.00000 -3777.06705 2031.60498 -5808.67203 297.75743 AVER PROP> 21.06863 -3757.84367 2089.26864 19.22338 2099.67605 AVER INTERN> 656.52574 946.81886 0.00000 375.26037 302.95658 AVER EXTERN> -1870.28689 -3693.35201 0.00000 -2526.59468 0.00000 AVER PRESS> 0.00000 -1399.78403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 346.00000 1.02165 25.65035 26.27812 3.75938 FLUC PROP> 0.20302 0.33898 25.05635 1.05934 726.28964 FLUC INTERN> 17.10879 19.51642 0.00000 14.78454 12.43819 FLUC EXTERN> 22.88522 21.69742 0.00000 7.34032 0.00000 FLUC PRESS> 0.00000 484.19310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04078124E-04 3.04078124E-04 E AT STEP 0 : -3757.9959 -3757.9959 CORR. COEFFICIENT : 0.25894940 0.25894940 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 173000 346.00000 -3777.86116 2063.18517 -5841.04633 302.38591 DYNA PROP> 20.79987 -3755.87677 2119.34570 21.98439 1772.95204 DYNA INTERN> 623.91127 968.10833 0.00000 371.84373 314.92786 DYNA EXTERN> -1897.23619 -3695.66742 0.00000 -2526.93391 0.00000 DYNA PRESS> 0.00000 -1181.96803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173000 UPDECI: Nonbond update at step 173020 UPDECI: Nonbond update at step 173040 UPDECI: Nonbond update at step 173060 UPDECI: Nonbond update at step 173080 DYNA> 173100 346.20000 -3776.97959 2030.28741 -5807.26701 297.56432 DYNA PROP> 20.89801 -3757.14337 2086.76439 19.83622 2504.44755 DYNA INTERN> 671.38396 960.91963 0.00000 378.98265 306.35208 DYNA EXTERN> -1883.65892 -3714.97385 0.00000 -2526.27254 0.00000 DYNA PRESS> 0.00000 -1669.63170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173100 UPDECI: Nonbond update at step 173120 UPDECI: Nonbond update at step 173140 UPDECI: Nonbond update at step 173160 UPDECI: Nonbond update at step 173180 DYNA> 173200 346.40000 -3776.77802 2050.60191 -5827.37993 300.54167 DYNA PROP> 21.10299 -3757.61072 2108.65273 19.16730 3167.07883 DYNA INTERN> 678.63978 939.94645 0.00000 375.21419 311.28550 DYNA EXTERN> -1909.80011 -3693.77845 0.00000 -2528.88729 0.00000 DYNA PRESS> 0.00000 -2111.38589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 173200 346.40000 -3776.77802 2050.60191 -5827.37993 300.54167 DYNA PROP> 21.10299 -3753.86048 2108.65273 22.91754 3167.07883 DYNA INTERN> 678.63978 939.94645 0.00000 375.21419 311.28550 DYNA EXTERN> -1909.80011 -3693.77845 0.00000 -2528.88729 0.00000 DYNA PRESS> 0.00000 -2111.38589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173200 UPDECI: Nonbond update at step 173220 UPDECI: Nonbond update at step 173240 UPDECI: Nonbond update at step 173260 UPDECI: Nonbond update at step 173280 DYNA> 173300 346.60000 -3776.35214 2016.80285 -5793.15499 295.58799 DYNA PROP> 21.09459 -3757.23582 2074.93088 19.11632 2029.41739 DYNA INTERN> 678.80043 930.89786 0.00000 377.11891 318.76087 DYNA EXTERN> -1885.58491 -3687.38691 0.00000 -2525.76125 0.00000 DYNA PRESS> 0.00000 -1352.94493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173300 UPDECI: Nonbond update at step 173320 UPDECI: Nonbond update at step 173340 UPDECI: Nonbond update at step 173360 UPDECI: Nonbond update at step 173380 DYNA> 173400 346.80000 -3776.97743 2023.68882 -5800.66625 296.59722 DYNA PROP> 21.12455 -3756.99929 2080.72225 19.97814 3099.42079 DYNA INTERN> 675.80610 922.55907 0.00000 400.56872 323.44806 DYNA EXTERN> -1890.49711 -3705.66681 0.00000 -2526.88428 0.00000 DYNA PRESS> 0.00000 -2066.28053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 173400 346.80000 -3776.97743 2023.68882 -5800.66625 296.59722 DYNA PROP> 21.12455 -3759.27256 2080.72225 17.70487 3099.42079 DYNA INTERN> 675.80610 922.55907 0.00000 400.56872 323.44806 DYNA EXTERN> -1890.49711 -3705.66681 0.00000 -2526.88428 0.00000 DYNA PRESS> 0.00000 -2066.28053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173400 UPDECI: Nonbond update at step 173420 UPDECI: Nonbond update at step 173440 UPDECI: Nonbond update at step 173460 UPDECI: Nonbond update at step 173480 DYNA> 173500 347.00000 -3775.43755 2089.35251 -5864.79006 306.22106 DYNA PROP> 21.13783 -3755.57728 2147.08938 19.86027 1436.98155 DYNA INTERN> 666.56846 937.06048 0.00000 352.54166 289.62372 DYNA EXTERN> -1893.00002 -3707.93400 0.00000 -2509.65035 0.00000 DYNA PRESS> 0.00000 -957.98770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173500 UPDECI: Nonbond update at step 173520 UPDECI: Nonbond update at step 173540 UPDECI: Nonbond update at step 173560 UPDECI: Nonbond update at step 173580 DYNA> 173600 347.20000 -3777.20653 2071.93348 -5849.14001 303.66808 DYNA PROP> 20.83484 -3755.64660 2128.54349 21.55994 1661.34471 DYNA INTERN> 638.45040 926.81968 0.00000 381.31226 318.18700 DYNA EXTERN> -1894.01040 -3713.79355 0.00000 -2506.10541 0.00000 DYNA PRESS> 0.00000 -1107.56314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 173600 347.20000 -3777.20653 2071.93348 -5849.14001 303.66808 DYNA PROP> 20.83484 -3755.10710 2128.54349 22.09943 1661.34471 DYNA INTERN> 638.45040 926.81968 0.00000 381.31226 318.18700 DYNA EXTERN> -1894.01040 -3713.79355 0.00000 -2506.10541 0.00000 DYNA PRESS> 0.00000 -1107.56314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173600 UPDECI: Nonbond update at step 173620 UPDECI: Nonbond update at step 173640 UPDECI: Nonbond update at step 173660 UPDECI: Nonbond update at step 173680 DYNA> 173700 347.40000 -3775.01161 2017.90906 -5792.92067 295.75012 DYNA PROP> 21.33346 -3756.60645 2076.80708 18.40516 2273.26310 DYNA INTERN> 690.86013 946.07726 0.00000 367.04962 289.96006 DYNA EXTERN> -1868.15024 -3702.17908 0.00000 -2516.53842 0.00000 DYNA PRESS> 0.00000 -1515.50873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173700 UPDECI: Nonbond update at step 173720 UPDECI: Nonbond update at step 173740 UPDECI: Nonbond update at step 173760 UPDECI: Nonbond update at step 173780 DYNA> 173800 347.60000 -3773.49253 2014.57051 -5788.06304 295.26081 DYNA PROP> 21.68829 -3756.94754 2075.47573 16.54499 4391.04431 DYNA INTERN> 700.23367 956.17619 0.00000 365.72517 312.64837 DYNA EXTERN> -1866.19496 -3730.44966 0.00000 -2526.20181 0.00000 DYNA PRESS> 0.00000 -2927.36287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 173800 347.60000 -3773.49253 2014.57051 -5788.06304 295.26081 DYNA PROP> 21.68829 -3750.73757 2075.47573 22.75496 4391.04431 DYNA INTERN> 700.23367 956.17619 0.00000 365.72517 312.64837 DYNA EXTERN> -1866.19496 -3730.44966 0.00000 -2526.20181 0.00000 DYNA PRESS> 0.00000 -2927.36287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173800 UPDECI: Nonbond update at step 173820 UPDECI: Nonbond update at step 173840 UPDECI: Nonbond update at step 173860 UPDECI: Nonbond update at step 173880 DYNA> 173900 347.80000 -3776.13532 2014.31145 -5790.44676 295.22284 DYNA PROP> 21.12347 -3756.50608 2072.20560 19.62924 1584.19334 DYNA INTERN> 678.80327 944.44656 0.00000 373.00053 301.24464 DYNA EXTERN> -1886.01245 -3678.71241 0.00000 -2523.21690 0.00000 DYNA PRESS> 0.00000 -1056.12890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 173900 UPDECI: Nonbond update at step 173920 UPDECI: Nonbond update at step 173940 UPDECI: Nonbond update at step 173960 UPDECI: Nonbond update at step 173980 DYNA> 174000 348.00000 -3774.71116 2040.01505 -5814.72622 298.99003 DYNA PROP> 21.12419 -3756.57397 2098.54322 18.13719 2840.20139 DYNA INTERN> 656.24994 941.64569 0.00000 369.82648 293.31210 DYNA EXTERN> -1879.10336 -3682.39951 0.00000 -2514.25755 0.00000 DYNA PRESS> 0.00000 -1893.46759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 348.00000 -3775.95053 2037.74633 -5813.69686 298.65752 AVER PROP> 21.14263 -3756.65864 2095.63412 19.29189 2057.83050 AVER INTERN> 666.02161 937.90015 0.00000 377.66549 306.14753 AVER EXTERN> -1882.05107 -3701.28560 0.00000 -2518.09496 0.00000 AVER PRESS> 0.00000 -1371.88700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 348.00000 1.31260 25.74143 26.47936 3.77273 FLUC PROP> 0.24314 0.59169 25.03165 1.32816 779.72161 FLUC INTERN> 18.93495 20.06497 0.00000 13.58218 12.33216 FLUC EXTERN> 16.19023 13.32171 0.00000 6.44634 0.00000 FLUC PRESS> 0.00000 519.81441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.18068765E-03 1.18068765E-03 E AT STEP 0 : -3757.2496 -3757.2496 CORR. COEFFICIENT : 0.57603344 0.57603344 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 174000 348.00000 -3774.71116 2040.01505 -5814.72622 298.99003 DYNA PROP> 21.12419 -3758.54823 2098.54322 16.16293 2840.20139 DYNA INTERN> 656.24994 941.64569 0.00000 369.82648 293.31210 DYNA EXTERN> -1879.10336 -3682.39951 0.00000 -2514.25755 0.00000 DYNA PRESS> 0.00000 -1893.46759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174000 UPDECI: Nonbond update at step 174020 UPDECI: Nonbond update at step 174040 UPDECI: Nonbond update at step 174060 UPDECI: Nonbond update at step 174080 DYNA> 174100 348.20000 -3775.04612 2033.78501 -5808.83114 298.07694 DYNA PROP> 20.97976 -3756.34817 2091.63233 18.69796 2489.30034 DYNA INTERN> 638.54510 960.75384 0.00000 384.98612 297.89899 DYNA EXTERN> -1868.17991 -3695.47226 0.00000 -2527.36301 0.00000 DYNA PRESS> 0.00000 -1659.53356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174100 UPDECI: Nonbond update at step 174120 UPDECI: Nonbond update at step 174140 UPDECI: Nonbond update at step 174160 UPDECI: Nonbond update at step 174180 DYNA> 174200 348.40000 -3774.24827 2028.55734 -5802.80560 297.31076 DYNA PROP> 21.32324 -3755.89890 2086.95302 18.34937 358.60947 DYNA INTERN> 689.94714 944.97644 0.00000 374.59145 299.36811 DYNA EXTERN> -1859.29647 -3732.96506 0.00000 -2519.42722 0.00000 DYNA PRESS> 0.00000 -239.07298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 174200 348.40000 -3774.24827 2028.55734 -5802.80560 297.31076 DYNA PROP> 21.32324 -3758.57535 2086.95302 15.67292 358.60947 DYNA INTERN> 689.94714 944.97644 0.00000 374.59145 299.36811 DYNA EXTERN> -1859.29647 -3732.96506 0.00000 -2519.42722 0.00000 DYNA PRESS> 0.00000 -239.07298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174200 UPDECI: Nonbond update at step 174220 UPDECI: Nonbond update at step 174240 UPDECI: Nonbond update at step 174260 UPDECI: Nonbond update at step 174280 DYNA> 174300 348.60000 -3775.95189 2060.40478 -5836.35667 301.97840 DYNA PROP> 20.99101 -3755.50542 2117.23890 20.44647 1682.19129 DYNA INTERN> 655.19646 934.93106 0.00000 376.03049 291.44038 DYNA EXTERN> -1848.52436 -3720.17222 0.00000 -2525.25848 0.00000 DYNA PRESS> 0.00000 -1121.46086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174300 UPDECI: Nonbond update at step 174320 UPDECI: Nonbond update at step 174340 UPDECI: Nonbond update at step 174360 UPDECI: Nonbond update at step 174380 DYNA> 174400 348.80000 -3777.19974 2035.47106 -5812.67079 298.32405 DYNA PROP> 20.96006 -3756.76907 2092.24790 20.43067 2419.93096 DYNA INTERN> 659.61779 944.82486 0.00000 387.99865 273.24946 DYNA EXTERN> -1863.31077 -3677.61786 0.00000 -2537.43292 0.00000 DYNA PRESS> 0.00000 -1613.28730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 174400 348.80000 -3777.19974 2035.47106 -5812.67079 298.32405 DYNA PROP> 20.96006 -3758.76966 2092.24790 18.43007 2419.93096 DYNA INTERN> 659.61779 944.82486 0.00000 387.99865 273.24946 DYNA EXTERN> -1863.31077 -3677.61786 0.00000 -2537.43292 0.00000 DYNA PRESS> 0.00000 -1613.28730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174400 UPDECI: Nonbond update at step 174420 UPDECI: Nonbond update at step 174440 UPDECI: Nonbond update at step 174460 UPDECI: Nonbond update at step 174480 DYNA> 174500 349.00000 -3775.79747 2035.11295 -5810.91042 298.27157 DYNA PROP> 21.18482 -3757.26304 2092.78420 18.53443 2257.91893 DYNA INTERN> 672.56768 931.71215 0.00000 366.63234 290.80857 DYNA EXTERN> -1857.64915 -3678.36503 0.00000 -2536.61698 0.00000 DYNA PRESS> 0.00000 -1505.27929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174500 UPDECI: Nonbond update at step 174520 UPDECI: Nonbond update at step 174540 UPDECI: Nonbond update at step 174560 UPDECI: Nonbond update at step 174580 DYNA> 174600 349.20000 -3776.98039 2043.58483 -5820.56522 299.51323 DYNA PROP> 21.02851 -3757.08829 2100.51633 19.89210 1508.27398 DYNA INTERN> 671.15358 961.17110 0.00000 374.25003 296.03041 DYNA EXTERN> -1862.89961 -3726.82901 0.00000 -2533.44172 0.00000 DYNA PRESS> 0.00000 -1005.51599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 174600 349.20000 -3776.98039 2043.58483 -5820.56522 299.51323 DYNA PROP> 21.02851 -3756.22643 2100.51633 20.75397 1508.27398 DYNA INTERN> 671.15358 961.17110 0.00000 374.25003 296.03041 DYNA EXTERN> -1862.89961 -3726.82901 0.00000 -2533.44172 0.00000 DYNA PRESS> 0.00000 -1005.51599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174600 UPDECI: Nonbond update at step 174620 UPDECI: Nonbond update at step 174640 UPDECI: Nonbond update at step 174660 UPDECI: Nonbond update at step 174680 DYNA> 174700 349.40000 -3775.14091 2031.35728 -5806.49819 297.72113 DYNA PROP> 21.05783 -3756.52976 2089.72118 18.61115 3015.66020 DYNA INTERN> 649.54387 978.55449 0.00000 356.15134 301.22779 DYNA EXTERN> -1889.25645 -3659.15316 0.00000 -2543.56608 0.00000 DYNA PRESS> 0.00000 -2010.44014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174700 UPDECI: Nonbond update at step 174720 UPDECI: Nonbond update at step 174740 UPDECI: Nonbond update at step 174760 UPDECI: Nonbond update at step 174780 DYNA> 174800 349.60000 -3775.22380 2061.52098 -5836.74478 302.14200 DYNA PROP> 21.03670 -3756.01758 2118.69024 19.20622 2107.00089 DYNA INTERN> 643.66942 969.10753 0.00000 361.05555 300.63428 DYNA EXTERN> -1857.31397 -3713.59358 0.00000 -2540.30401 0.00000 DYNA PRESS> 0.00000 -1404.66726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 174800 349.60000 -3775.22380 2061.52098 -5836.74478 302.14200 DYNA PROP> 21.03670 -3762.16339 2118.69024 13.06041 2107.00089 DYNA INTERN> 643.66942 969.10753 0.00000 361.05555 300.63428 DYNA EXTERN> -1857.31397 -3713.59358 0.00000 -2540.30401 0.00000 DYNA PRESS> 0.00000 -1404.66726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174800 UPDECI: Nonbond update at step 174820 UPDECI: Nonbond update at step 174840 UPDECI: Nonbond update at step 174860 UPDECI: Nonbond update at step 174880 DYNA> 174900 349.80000 -3776.69394 2016.77568 -5793.46962 295.58401 DYNA PROP> 20.92667 -3756.06923 2073.40854 20.62471 3128.78906 DYNA INTERN> 650.32653 947.46302 0.00000 363.59674 321.28363 DYNA EXTERN> -1874.44572 -3660.98519 0.00000 -2540.70863 0.00000 DYNA PRESS> 0.00000 -2085.85938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 174900 UPDECI: Nonbond update at step 174920 UPDECI: Nonbond update at step 174940 UPDECI: Nonbond update at step 174960 UPDECI: Nonbond update at step 174980 DYNA> 175000 350.00000 -3775.47200 2063.84315 -5839.31515 302.48234 DYNA PROP> 21.17233 -3756.72314 2121.90642 18.74886 1942.16292 DYNA INTERN> 650.86638 921.11269 0.00000 400.06348 290.73822 DYNA EXTERN> -1881.84757 -3681.58907 0.00000 -2538.65928 0.00000 DYNA PRESS> 0.00000 -1294.77528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 350.00000 -3775.66945 2044.00883 -5819.67828 299.57537 AVER PROP> 21.05515 -3756.44893 2101.66575 19.22052 2101.90804 AVER INTERN> 657.86548 945.61292 0.00000 371.31442 299.84126 AVER EXTERN> -1864.17661 -3696.79776 0.00000 -2533.33799 0.00000 AVER PRESS> 0.00000 -1401.27202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 350.00000 1.22047 25.25714 25.86714 3.70175 FLUC PROP> 0.22547 0.56599 24.61707 1.19093 732.82885 FLUC INTERN> 17.64057 19.80053 0.00000 12.53231 11.65501 FLUC EXTERN> 19.85028 19.15516 0.00000 7.84036 0.00000 FLUC PRESS> 0.00000 488.55257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.78297161E-04 -4.78297161E-04 E AT STEP 0 : -3756.2095 -3756.2095 CORR. COEFFICIENT : -0.24394860 -0.24394860 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 175000 350.00000 -3775.47200 2063.84315 -5839.31515 302.48234 DYNA PROP> 21.17233 -3756.04339 2121.90642 19.42861 1942.16292 DYNA INTERN> 650.86638 921.11269 0.00000 400.06348 290.73822 DYNA EXTERN> -1881.84757 -3681.58907 0.00000 -2538.65928 0.00000 DYNA PRESS> 0.00000 -1294.77528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175000 UPDECI: Nonbond update at step 175020 UPDECI: Nonbond update at step 175040 UPDECI: Nonbond update at step 175060 UPDECI: Nonbond update at step 175080 DYNA> 175100 350.20000 -3774.66515 2036.69574 -5811.36089 298.50354 DYNA PROP> 21.37722 -3757.41434 2096.23706 17.25082 2452.07567 DYNA INTERN> 646.61248 953.43841 0.00000 371.94570 306.28162 DYNA EXTERN> -1861.61366 -3687.94419 0.00000 -2540.08125 0.00000 DYNA PRESS> 0.00000 -1634.71711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175100 UPDECI: Nonbond update at step 175120 UPDECI: Nonbond update at step 175140 UPDECI: Nonbond update at step 175160 UPDECI: Nonbond update at step 175180 DYNA> 175200 350.40000 -3776.14250 2024.72121 -5800.86372 296.74853 DYNA PROP> 21.25996 -3758.53315 2083.84147 17.60936 2735.45843 DYNA INTERN> 680.45292 923.78261 0.00000 363.73391 317.30081 DYNA EXTERN> -1873.05071 -3658.55897 0.00000 -2554.52430 0.00000 DYNA PRESS> 0.00000 -1823.63895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 175200 350.40000 -3776.14250 2024.72121 -5800.86372 296.74853 DYNA PROP> 21.25996 -3753.65472 2083.84147 22.48779 2735.45843 DYNA INTERN> 680.45292 923.78261 0.00000 363.73391 317.30081 DYNA EXTERN> -1873.05071 -3658.55897 0.00000 -2554.52430 0.00000 DYNA PRESS> 0.00000 -1823.63895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175200 UPDECI: Nonbond update at step 175220 UPDECI: Nonbond update at step 175240 UPDECI: Nonbond update at step 175260 UPDECI: Nonbond update at step 175280 DYNA> 175300 350.60000 -3775.76188 1986.06533 -5761.82721 291.08302 DYNA PROP> 21.25279 -3757.88507 2045.15885 17.87681 1643.78336 DYNA INTERN> 684.20427 946.81882 0.00000 393.71517 290.97743 DYNA EXTERN> -1842.88181 -3666.84108 0.00000 -2567.82001 0.00000 DYNA PRESS> 0.00000 -1095.85557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175300 UPDECI: Nonbond update at step 175320 UPDECI: Nonbond update at step 175340 UPDECI: Nonbond update at step 175360 UPDECI: Nonbond update at step 175380 DYNA> 175400 350.80000 -3777.24476 2069.23305 -5846.47781 303.27230 DYNA PROP> 21.12185 -3758.16086 2127.17312 19.08391 2073.62919 DYNA INTERN> 660.12974 911.91117 0.00000 375.15616 285.57955 DYNA EXTERN> -1837.95638 -3685.15455 0.00000 -2556.14350 0.00000 DYNA PRESS> 0.00000 -1382.41946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 175400 350.80000 -3777.24476 2069.23305 -5846.47781 303.27230 DYNA PROP> 21.12185 -3757.87419 2127.17312 19.37058 2073.62919 DYNA INTERN> 660.12974 911.91117 0.00000 375.15616 285.57955 DYNA EXTERN> -1837.95638 -3685.15455 0.00000 -2556.14350 0.00000 DYNA PRESS> 0.00000 -1382.41946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175400 UPDECI: Nonbond update at step 175420 UPDECI: Nonbond update at step 175440 UPDECI: Nonbond update at step 175460 UPDECI: Nonbond update at step 175480 DYNA> 175500 351.00000 -3775.54443 2029.79504 -5805.33946 297.49216 DYNA PROP> 21.45753 -3757.73500 2088.88288 17.80942 4563.49158 DYNA INTERN> 703.87839 910.07464 0.00000 376.04140 297.12131 DYNA EXTERN> -1891.49497 -3634.01357 0.00000 -2566.94666 0.00000 DYNA PRESS> 0.00000 -3042.32772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175500 UPDECI: Nonbond update at step 175520 UPDECI: Nonbond update at step 175540 UPDECI: Nonbond update at step 175560 UPDECI: Nonbond update at step 175580 DYNA> 175600 351.20000 -3774.94713 1993.82750 -5768.77463 292.22066 DYNA PROP> 21.38292 -3757.17588 2052.96790 17.77125 1569.00996 DYNA INTERN> 668.98133 953.86137 0.00000 374.59599 305.35194 DYNA EXTERN> -1824.98961 -3688.77094 0.00000 -2557.80471 0.00000 DYNA PRESS> 0.00000 -1046.00664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 175600 351.20000 -3774.94713 1993.82750 -5768.77463 292.22066 DYNA PROP> 21.38292 -3756.24951 2052.96790 18.69762 1569.00996 DYNA INTERN> 668.98133 953.86137 0.00000 374.59599 305.35194 DYNA EXTERN> -1824.98961 -3688.77094 0.00000 -2557.80471 0.00000 DYNA PRESS> 0.00000 -1046.00664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175600 UPDECI: Nonbond update at step 175620 UPDECI: Nonbond update at step 175640 UPDECI: Nonbond update at step 175660 UPDECI: Nonbond update at step 175680 DYNA> 175700 351.40000 -3776.86161 2030.29228 -5807.15389 297.56504 DYNA PROP> 20.96909 -3756.78195 2087.31527 20.07965 2392.50279 DYNA INTERN> 648.02900 921.57025 0.00000 407.46424 277.31268 DYNA EXTERN> -1821.34946 -3682.84874 0.00000 -2557.33188 0.00000 DYNA PRESS> 0.00000 -1595.00186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175700 UPDECI: Nonbond update at step 175720 UPDECI: Nonbond update at step 175740 UPDECI: Nonbond update at step 175760 UPDECI: Nonbond update at step 175780 DYNA> 175800 351.60000 -3776.48910 2010.94626 -5787.43536 294.72963 DYNA PROP> 21.08436 -3757.18941 2068.59078 19.29969 3812.71299 DYNA INTERN> 665.72554 908.33408 0.00000 378.17194 308.82367 DYNA EXTERN> -1859.77502 -3609.42413 0.00000 -2579.29144 0.00000 DYNA PRESS> 0.00000 -2541.80866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 175800 351.60000 -3776.48910 2010.94626 -5787.43536 294.72963 DYNA PROP> 21.08436 -3758.15879 2068.59078 18.33031 3812.71299 DYNA INTERN> 665.72554 908.33408 0.00000 378.17194 308.82367 DYNA EXTERN> -1859.77502 -3609.42413 0.00000 -2579.29144 0.00000 DYNA PRESS> 0.00000 -2541.80866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175800 UPDECI: Nonbond update at step 175820 UPDECI: Nonbond update at step 175840 UPDECI: Nonbond update at step 175860 UPDECI: Nonbond update at step 175880 DYNA> 175900 351.80000 -3775.32811 1984.15508 -5759.48318 290.80304 DYNA PROP> 21.24418 -3757.50960 2043.23610 17.81851 2066.00982 DYNA INTERN> 670.28280 940.88113 0.00000 362.39017 315.29303 DYNA EXTERN> -1806.06004 -3668.93931 0.00000 -2573.33098 0.00000 DYNA PRESS> 0.00000 -1377.33988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 175900 UPDECI: Nonbond update at step 175920 UPDECI: Nonbond update at step 175940 UPDECI: Nonbond update at step 175960 UPDECI: Nonbond update at step 175980 DYNA> 176000 352.00000 -3776.82456 2029.89083 -5806.71539 297.50620 DYNA PROP> 21.14751 -3757.62146 2087.29241 19.20310 2699.11003 DYNA INTERN> 671.67049 903.79266 0.00000 369.20110 309.63390 DYNA EXTERN> -1844.66201 -3648.32659 0.00000 -2568.02496 0.00000 DYNA PRESS> 0.00000 -1799.40669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 352.00000 -3776.61191 2031.27850 -5807.89041 297.70958 AVER PROP> 21.10245 -3757.35464 2089.05130 19.25727 2110.64956 AVER INTERN> 655.47591 929.89695 0.00000 378.48330 300.52597 AVER EXTERN> -1842.17533 -3670.95093 0.00000 -2559.14628 0.00000 AVER PRESS> 0.00000 -1407.09971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 352.00000 1.17840 26.03953 26.72575 3.81642 FLUC PROP> 0.21160 0.50726 25.45212 1.16652 709.89282 FLUC INTERN> 17.23328 18.90270 0.00000 12.64176 12.41465 FLUC EXTERN> 19.04206 22.09959 0.00000 11.52757 0.00000 FLUC PRESS> 0.00000 473.26188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.50951583E-04 3.50951583E-04 E AT STEP 0 : -3757.5303 -3757.5303 CORR. COEFFICIENT : 0.19972211 0.19972211 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 176000 352.00000 -3776.82456 2029.89083 -5806.71539 297.50620 DYNA PROP> 21.14751 -3760.63258 2087.29241 16.19198 2699.11003 DYNA INTERN> 671.67049 903.79266 0.00000 369.20110 309.63390 DYNA EXTERN> -1844.66201 -3648.32659 0.00000 -2568.02496 0.00000 DYNA PRESS> 0.00000 -1799.40669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176000 UPDECI: Nonbond update at step 176020 UPDECI: Nonbond update at step 176040 UPDECI: Nonbond update at step 176060 UPDECI: Nonbond update at step 176080 DYNA> 176100 352.20000 -3777.99580 2045.95068 -5823.94648 299.85997 DYNA PROP> 20.79581 -3757.40250 2101.68196 20.59330 2229.55341 DYNA INTERN> 630.15801 968.57521 0.00000 361.18226 285.40422 DYNA EXTERN> -1845.24873 -3653.78706 0.00000 -2570.23038 0.00000 DYNA PRESS> 0.00000 -1486.36894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176100 UPDECI: Nonbond update at step 176120 UPDECI: Nonbond update at step 176140 UPDECI: Nonbond update at step 176160 UPDECI: Nonbond update at step 176180 DYNA> 176200 352.40000 -3776.08812 1982.24217 -5758.33029 290.52268 DYNA PROP> 21.20737 -3757.40446 2040.26410 18.68366 1521.40104 DYNA INTERN> 661.48615 914.85943 0.00000 382.22710 328.43127 DYNA EXTERN> -1841.94736 -3641.88843 0.00000 -2561.49845 0.00000 DYNA PRESS> 0.00000 -1014.26736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 176200 352.40000 -3776.08812 1982.24217 -5758.33029 290.52268 DYNA PROP> 21.20737 -3758.88388 2040.26410 17.20424 1521.40104 DYNA INTERN> 661.48615 914.85943 0.00000 382.22710 328.43127 DYNA EXTERN> -1841.94736 -3641.88843 0.00000 -2561.49845 0.00000 DYNA PRESS> 0.00000 -1014.26736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176200 UPDECI: Nonbond update at step 176220 UPDECI: Nonbond update at step 176240 UPDECI: Nonbond update at step 176260 UPDECI: Nonbond update at step 176280 DYNA> 176300 352.60000 -3776.14470 2045.00646 -5821.15117 299.72159 DYNA PROP> 21.22221 -3756.51619 2102.11501 19.62851 1338.66664 DYNA INTERN> 659.31058 930.26716 0.00000 385.86572 297.69969 DYNA EXTERN> -1855.34345 -3687.95909 0.00000 -2550.99177 0.00000 DYNA PRESS> 0.00000 -892.44443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176300 UPDECI: Nonbond update at step 176320 UPDECI: Nonbond update at step 176340 UPDECI: Nonbond update at step 176360 UPDECI: Nonbond update at step 176380 DYNA> 176400 352.80000 -3774.74325 2031.02057 -5805.76383 297.67178 DYNA PROP> 21.34939 -3756.46854 2089.49237 18.27471 1536.63216 DYNA INTERN> 667.53884 907.45387 0.00000 402.35110 286.02225 DYNA EXTERN> -1840.91952 -3684.98746 0.00000 -2543.22290 0.00000 DYNA PRESS> 0.00000 -1024.42144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 176400 352.80000 -3774.74325 2031.02057 -5805.76383 297.67178 DYNA PROP> 21.34939 -3759.16998 2089.49237 15.57328 1536.63216 DYNA INTERN> 667.53884 907.45387 0.00000 402.35110 286.02225 DYNA EXTERN> -1840.91952 -3684.98746 0.00000 -2543.22290 0.00000 DYNA PRESS> 0.00000 -1024.42144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176400 UPDECI: Nonbond update at step 176420 UPDECI: Nonbond update at step 176440 UPDECI: Nonbond update at step 176460 UPDECI: Nonbond update at step 176480 DYNA> 176500 353.00000 -3774.43400 2046.94211 -5821.37611 300.00528 DYNA PROP> 21.17759 -3755.62649 2104.85263 18.80750 1435.24867 DYNA INTERN> 644.58575 907.39610 0.00000 402.40274 302.74476 DYNA EXTERN> -1867.62657 -3650.69249 0.00000 -2560.18640 0.00000 DYNA PRESS> 0.00000 -956.83245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176500 UPDECI: Nonbond update at step 176520 UPDECI: Nonbond update at step 176540 UPDECI: Nonbond update at step 176560 UPDECI: Nonbond update at step 176580 DYNA> 176600 353.20000 -3775.88552 2045.23392 -5821.11945 299.75492 DYNA PROP> 20.94968 -3755.94004 2101.96780 19.94549 1475.30271 DYNA INTERN> 653.72779 934.55950 0.00000 382.95527 295.35646 DYNA EXTERN> -1836.92870 -3701.83534 0.00000 -2548.95444 0.00000 DYNA PRESS> 0.00000 -983.53514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 176600 353.20000 -3775.88552 2045.23392 -5821.11945 299.75492 DYNA PROP> 20.94968 -3753.11776 2101.96780 22.76777 1475.30271 DYNA INTERN> 653.72779 934.55950 0.00000 382.95527 295.35646 DYNA EXTERN> -1836.92870 -3701.83534 0.00000 -2548.95444 0.00000 DYNA PRESS> 0.00000 -983.53514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176600 UPDECI: Nonbond update at step 176620 UPDECI: Nonbond update at step 176640 UPDECI: Nonbond update at step 176660 UPDECI: Nonbond update at step 176680 DYNA> 176700 353.40000 -3775.61651 2021.59566 -5797.21217 296.29044 DYNA PROP> 20.99564 -3756.89544 2079.08886 18.72107 3201.85118 DYNA INTERN> 666.59603 947.63029 0.00000 370.70388 296.92441 DYNA EXTERN> -1865.49036 -3643.10583 0.00000 -2570.47058 0.00000 DYNA PRESS> 0.00000 -2134.56745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176700 UPDECI: Nonbond update at step 176720 UPDECI: Nonbond update at step 176740 UPDECI: Nonbond update at step 176760 UPDECI: Nonbond update at step 176780 DYNA> 176800 353.60000 -3775.30382 2022.94895 -5798.25277 296.48878 DYNA PROP> 21.17971 -3756.71043 2080.33673 18.59339 776.12604 DYNA INTERN> 659.94510 922.33626 0.00000 384.54302 289.21215 DYNA EXTERN> -1807.49370 -3675.78573 0.00000 -2571.00987 0.00000 DYNA PRESS> 0.00000 -517.41736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 176800 353.60000 -3775.30382 2022.94895 -5798.25277 296.48878 DYNA PROP> 21.17971 -3759.33150 2080.33673 15.97232 776.12604 DYNA INTERN> 659.94510 922.33626 0.00000 384.54302 289.21215 DYNA EXTERN> -1807.49370 -3675.78573 0.00000 -2571.00987 0.00000 DYNA PRESS> 0.00000 -517.41736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176800 UPDECI: Nonbond update at step 176820 UPDECI: Nonbond update at step 176840 UPDECI: Nonbond update at step 176860 UPDECI: Nonbond update at step 176880 DYNA> 176900 353.80000 -3774.56795 2014.81551 -5789.38345 295.29672 DYNA PROP> 21.16848 -3756.45318 2072.92908 18.11477 2461.25219 DYNA INTERN> 644.90155 950.29385 0.00000 384.22074 301.09511 DYNA EXTERN> -1858.08254 -3654.36315 0.00000 -2557.44901 0.00000 DYNA PRESS> 0.00000 -1640.83479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 176900 UPDECI: Nonbond update at step 176920 UPDECI: Nonbond update at step 176940 UPDECI: Nonbond update at step 176960 UPDECI: Nonbond update at step 176980 DYNA> 177000 354.00000 -3774.45777 2024.26593 -5798.72370 296.68180 DYNA PROP> 20.94659 -3755.76140 2081.43815 18.69637 2017.45806 DYNA INTERN> 629.25007 988.48256 0.00000 361.49729 314.60285 DYNA EXTERN> -1854.84892 -3704.14145 0.00000 -2533.56610 0.00000 DYNA PRESS> 0.00000 -1344.97204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 354.00000 -3775.62477 2028.64704 -5804.27181 297.32391 AVER PROP> 21.06165 -3756.51383 2085.97883 19.11094 2132.13174 AVER INTERN> 655.02498 933.45302 0.00000 385.09936 297.25286 AVER EXTERN> -1843.47303 -3672.97813 0.00000 -2558.65087 0.00000 AVER PRESS> 0.00000 -1421.42116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 354.00000 1.08920 24.69637 25.01772 3.61957 FLUC PROP> 0.17213 0.67075 24.23739 0.93704 711.14237 FLUC INTERN> 16.04444 19.98801 0.00000 13.81806 11.92285 FLUC EXTERN> 14.53159 22.34304 0.00000 10.54369 0.00000 FLUC PRESS> 0.00000 474.09491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.51417111E-03 1.51417111E-03 E AT STEP 0 : -3757.2717 -3757.2717 CORR. COEFFICIENT : 0.65166357 0.65166357 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 177000 354.00000 -3774.45777 2024.26593 -5798.72370 296.68180 DYNA PROP> 20.94659 -3755.18669 2081.43815 19.27108 2017.45806 DYNA INTERN> 629.25007 988.48256 0.00000 361.49729 314.60285 DYNA EXTERN> -1854.84892 -3704.14145 0.00000 -2533.56610 0.00000 DYNA PRESS> 0.00000 -1344.97204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177000 UPDECI: Nonbond update at step 177020 UPDECI: Nonbond update at step 177040 UPDECI: Nonbond update at step 177060 UPDECI: Nonbond update at step 177080 DYNA> 177100 354.20000 -3774.06256 2015.02291 -5789.08547 295.32712 DYNA PROP> 20.93330 -3754.61768 2072.09787 19.44488 887.73795 DYNA INTERN> 655.25929 959.35851 0.00000 384.42231 296.27326 DYNA EXTERN> -1860.12163 -3685.39405 0.00000 -2538.88316 0.00000 DYNA PRESS> 0.00000 -591.82530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177100 UPDECI: Nonbond update at step 177120 UPDECI: Nonbond update at step 177140 UPDECI: Nonbond update at step 177160 UPDECI: Nonbond update at step 177180 DYNA> 177200 354.40000 -3774.11939 2075.81147 -5849.93086 304.23645 DYNA PROP> 20.80114 -3753.88583 2132.46376 20.23356 2533.74464 DYNA INTERN> 638.67099 929.76313 0.00000 355.10049 290.31263 DYNA EXTERN> -1839.78296 -3670.38629 0.00000 -2553.60884 0.00000 DYNA PRESS> 0.00000 -1689.16309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 177200 354.40000 -3774.11939 2075.81147 -5849.93086 304.23645 DYNA PROP> 20.80114 -3756.31404 2132.46376 17.80535 2533.74464 DYNA INTERN> 638.67099 929.76313 0.00000 355.10049 290.31263 DYNA EXTERN> -1839.78296 -3670.38629 0.00000 -2553.60884 0.00000 DYNA PRESS> 0.00000 -1689.16309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177200 UPDECI: Nonbond update at step 177220 UPDECI: Nonbond update at step 177240 UPDECI: Nonbond update at step 177260 UPDECI: Nonbond update at step 177280 DYNA> 177300 354.60000 -3774.98350 2079.74856 -5854.73206 304.81348 DYNA PROP> 20.95035 -3754.17809 2136.21690 20.80540 731.00522 DYNA INTERN> 648.72392 935.39303 0.00000 368.57999 272.14017 DYNA EXTERN> -1823.33356 -3710.45572 0.00000 -2545.77990 0.00000 DYNA PRESS> 0.00000 -487.33681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177300 UPDECI: Nonbond update at step 177320 UPDECI: Nonbond update at step 177340 UPDECI: Nonbond update at step 177360 UPDECI: Nonbond update at step 177380 DYNA> 177400 354.80000 -3772.93749 2020.90646 -5793.84395 296.18942 DYNA PROP> 20.98341 -3752.99382 2078.01080 19.94367 2357.11381 DYNA INTERN> 664.38890 924.19131 0.00000 383.18175 295.17218 DYNA EXTERN> -1874.05171 -3643.62697 0.00000 -2543.09940 0.00000 DYNA PRESS> 0.00000 -1571.40921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 177400 354.80000 -3772.93749 2020.90646 -5793.84395 296.18942 DYNA PROP> 20.98341 -3758.07386 2078.01080 14.86362 2357.11381 DYNA INTERN> 664.38890 924.19131 0.00000 383.18175 295.17218 DYNA EXTERN> -1874.05171 -3643.62697 0.00000 -2543.09940 0.00000 DYNA PRESS> 0.00000 -1571.40921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177400 UPDECI: Nonbond update at step 177420 UPDECI: Nonbond update at step 177440 UPDECI: Nonbond update at step 177460 UPDECI: Nonbond update at step 177480 DYNA> 177500 355.00000 -3773.06817 2031.11893 -5804.18711 297.68619 DYNA PROP> 21.03091 -3753.11341 2087.96420 19.95477 1320.13788 DYNA INTERN> 645.94617 922.35424 0.00000 375.62053 285.50137 DYNA EXTERN> -1837.28942 -3658.53269 0.00000 -2537.78730 0.00000 DYNA PRESS> 0.00000 -880.09192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177500 UPDECI: Nonbond update at step 177520 UPDECI: Nonbond update at step 177540 UPDECI: Nonbond update at step 177560 UPDECI: Nonbond update at step 177580 DYNA> 177600 355.20000 -3774.41125 2045.02986 -5819.44111 299.72501 DYNA PROP> 20.92084 -3754.29040 2101.35423 20.12085 3661.43828 DYNA INTERN> 692.05021 917.60738 0.00000 354.60657 266.89600 DYNA EXTERN> -1831.38832 -3665.19545 0.00000 -2554.01750 0.00000 DYNA PRESS> 0.00000 -2440.95885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 177600 355.20000 -3774.41125 2045.02986 -5819.44111 299.72501 DYNA PROP> 20.92084 -3749.76439 2101.35423 24.64686 3661.43828 DYNA INTERN> 692.05021 917.60738 0.00000 354.60657 266.89600 DYNA EXTERN> -1831.38832 -3665.19545 0.00000 -2554.01750 0.00000 DYNA PRESS> 0.00000 -2440.95885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177600 UPDECI: Nonbond update at step 177620 UPDECI: Nonbond update at step 177640 UPDECI: Nonbond update at step 177660 UPDECI: Nonbond update at step 177680 DYNA> 177700 355.40000 -3774.13757 2045.48056 -5819.61814 299.79107 DYNA PROP> 20.86440 -3754.49754 2102.52875 19.64004 2435.59682 DYNA INTERN> 661.70633 936.13885 0.00000 378.85631 306.72456 DYNA EXTERN> -1873.35167 -3675.19081 0.00000 -2554.50170 0.00000 DYNA PRESS> 0.00000 -1623.73122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177700 UPDECI: Nonbond update at step 177720 UPDECI: Nonbond update at step 177740 UPDECI: Nonbond update at step 177760 UPDECI: Nonbond update at step 177780 DYNA> 177800 355.60000 -3775.94027 2043.77786 -5819.71813 299.54152 DYNA PROP> 20.59051 -3755.25905 2099.35571 20.68122 3327.63223 DYNA INTERN> 640.57118 903.60959 0.00000 394.85713 292.89527 DYNA EXTERN> -1831.47503 -3653.05047 0.00000 -2567.12580 0.00000 DYNA PRESS> 0.00000 -2218.42148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 177800 355.60000 -3775.94027 2043.77786 -5819.71813 299.54152 DYNA PROP> 20.59051 -3757.99344 2099.35571 17.94683 3327.63223 DYNA INTERN> 640.57118 903.60959 0.00000 394.85713 292.89527 DYNA EXTERN> -1831.47503 -3653.05047 0.00000 -2567.12580 0.00000 DYNA PRESS> 0.00000 -2218.42148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177800 UPDECI: Nonbond update at step 177820 UPDECI: Nonbond update at step 177840 UPDECI: Nonbond update at step 177860 UPDECI: Nonbond update at step 177880 DYNA> 177900 355.80000 -3773.03776 2006.20354 -5779.24130 294.03453 DYNA PROP> 21.06256 -3754.36883 2063.99274 18.66893 2898.26319 DYNA INTERN> 650.38769 947.83479 0.00000 370.26953 303.86540 DYNA EXTERN> -1836.08972 -3653.11262 0.00000 -2562.39638 0.00000 DYNA PRESS> 0.00000 -1932.17546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 177900 UPDECI: Nonbond update at step 177920 UPDECI: Nonbond update at step 177940 UPDECI: Nonbond update at step 177960 UPDECI: Nonbond update at step 177980 DYNA> 178000 356.00000 -3773.51462 2013.79811 -5787.31273 295.14761 DYNA PROP> 20.86062 -3754.01448 2071.56050 19.50013 1933.12569 DYNA INTERN> 630.97292 926.38432 0.00000 388.28913 310.92979 DYNA EXTERN> -1822.54966 -3675.24879 0.00000 -2546.09043 0.00000 DYNA PRESS> 0.00000 -1288.75046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 356.00000 -3773.35649 2030.02553 -5803.38202 297.52594 AVER PROP> 21.00443 -3754.21131 2087.46348 19.14518 2091.29487 AVER INTERN> 657.35139 935.11262 0.00000 374.10041 294.50567 AVER EXTERN> -1845.25593 -3670.29879 0.00000 -2548.89739 0.00000 AVER PRESS> 0.00000 -1394.19658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 356.00000 1.21252 25.10265 25.69611 3.67911 FLUC PROP> 0.21534 0.71754 24.54066 1.11324 723.14943 FLUC INTERN> 17.50621 20.39856 0.00000 13.37952 12.52912 FLUC EXTERN> 16.40456 18.80632 0.00000 10.41726 0.00000 FLUC PRESS> 0.00000 482.09962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.91551653E-04 -6.91551653E-04 E AT STEP 0 : -3753.8652 -3753.8652 CORR. COEFFICIENT : -0.27821840 -0.27821840 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 178000 356.00000 -3773.51462 2013.79811 -5787.31273 295.14761 DYNA PROP> 20.86062 -3754.92880 2071.56050 18.58582 1933.12569 DYNA INTERN> 630.97292 926.38432 0.00000 388.28913 310.92979 DYNA EXTERN> -1822.54966 -3675.24879 0.00000 -2546.09043 0.00000 DYNA PRESS> 0.00000 -1288.75046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178000 UPDECI: Nonbond update at step 178020 UPDECI: Nonbond update at step 178040 UPDECI: Nonbond update at step 178060 UPDECI: Nonbond update at step 178080 DYNA> 178100 356.20000 -3772.98481 2033.88870 -5806.87351 298.09214 DYNA PROP> 21.01082 -3753.21997 2090.91076 19.76484 2642.27034 DYNA INTERN> 671.75101 906.09355 0.00000 387.05435 328.04663 DYNA EXTERN> -1869.36137 -3692.95338 0.00000 -2537.50429 0.00000 DYNA PRESS> 0.00000 -1761.51356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178100 UPDECI: Nonbond update at step 178120 UPDECI: Nonbond update at step 178140 UPDECI: Nonbond update at step 178160 UPDECI: Nonbond update at step 178180 DYNA> 178200 356.40000 -3775.93849 2098.44713 -5874.38562 307.55399 DYNA PROP> 20.42630 -3753.09346 2152.86691 22.84503 2070.11156 DYNA INTERN> 653.67354 938.87878 0.00000 383.22336 278.52081 DYNA EXTERN> -1873.02141 -3727.99445 0.00000 -2527.66626 0.00000 DYNA PRESS> 0.00000 -1380.07438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 178200 356.40000 -3775.93849 2098.44713 -5874.38562 307.55399 DYNA PROP> 20.42630 -3752.65172 2152.86691 23.28677 2070.11156 DYNA INTERN> 653.67354 938.87878 0.00000 383.22336 278.52081 DYNA EXTERN> -1873.02141 -3727.99445 0.00000 -2527.66626 0.00000 DYNA PRESS> 0.00000 -1380.07438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178200 UPDECI: Nonbond update at step 178220 UPDECI: Nonbond update at step 178240 UPDECI: Nonbond update at step 178260 UPDECI: Nonbond update at step 178280 DYNA> 178300 356.60000 -3774.71372 2048.43541 -5823.14913 300.22414 DYNA PROP> 20.53640 -3752.77070 2104.35604 21.94302 3130.63065 DYNA INTERN> 645.77492 916.28392 0.00000 385.46402 302.89478 DYNA EXTERN> -1855.55708 -3698.05685 0.00000 -2519.95285 0.00000 DYNA PRESS> 0.00000 -2087.08710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178300 UPDECI: Nonbond update at step 178320 UPDECI: Nonbond update at step 178340 UPDECI: Nonbond update at step 178360 UPDECI: Nonbond update at step 178380 DYNA> 178400 356.80000 -3771.34068 2032.70921 -5804.04989 297.91927 DYNA PROP> 21.14838 -3752.66290 2091.61498 18.67778 2499.63047 DYNA INTERN> 656.65640 926.30762 0.00000 384.00454 315.03898 DYNA EXTERN> -1865.59163 -3694.79843 0.00000 -2525.66738 0.00000 DYNA PRESS> 0.00000 -1666.42031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 178400 356.80000 -3771.34068 2032.70921 -5804.04989 297.91927 DYNA PROP> 21.14838 -3750.07347 2091.61498 21.26721 2499.63047 DYNA INTERN> 656.65640 926.30762 0.00000 384.00454 315.03898 DYNA EXTERN> -1865.59163 -3694.79843 0.00000 -2525.66738 0.00000 DYNA PRESS> 0.00000 -1666.42031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178400 UPDECI: Nonbond update at step 178420 UPDECI: Nonbond update at step 178440 UPDECI: Nonbond update at step 178460 UPDECI: Nonbond update at step 178480 DYNA> 178500 357.00000 -3771.27435 2029.45649 -5800.73084 297.44254 DYNA PROP> 21.02582 -3751.83450 2087.13709 19.43985 2937.95322 DYNA INTERN> 652.98555 935.76314 0.00000 381.45178 309.94888 DYNA EXTERN> -1852.92911 -3689.79128 0.00000 -2538.15981 0.00000 DYNA PRESS> 0.00000 -1958.63548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178500 UPDECI: Nonbond update at step 178520 UPDECI: Nonbond update at step 178540 UPDECI: Nonbond update at step 178560 UPDECI: Nonbond update at step 178580 DYNA> 178600 357.20000 -3770.15062 2013.09587 -5783.24649 295.04468 DYNA PROP> 21.15152 -3751.08858 2070.53460 19.06204 2373.50857 DYNA INTERN> 653.00763 948.40685 0.00000 403.60477 315.23400 DYNA EXTERN> -1897.41361 -3666.41361 0.00000 -2539.67252 0.00000 DYNA PRESS> 0.00000 -1582.33904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 178600 357.20000 -3770.15062 2013.09587 -5783.24649 295.04468 DYNA PROP> 21.15152 -3752.41923 2070.53460 17.73139 2373.50857 DYNA INTERN> 653.00763 948.40685 0.00000 403.60477 315.23400 DYNA EXTERN> -1897.41361 -3666.41361 0.00000 -2539.67252 0.00000 DYNA PRESS> 0.00000 -1582.33904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178600 UPDECI: Nonbond update at step 178620 UPDECI: Nonbond update at step 178640 UPDECI: Nonbond update at step 178660 UPDECI: Nonbond update at step 178680 DYNA> 178700 357.40000 -3770.95533 2078.73679 -5849.69212 304.66519 DYNA PROP> 20.76286 -3751.11228 2135.84096 19.84304 1809.08804 DYNA INTERN> 626.76919 918.46224 0.00000 382.63403 311.61064 DYNA EXTERN> -1839.58661 -3714.36081 0.00000 -2535.22080 0.00000 DYNA PRESS> 0.00000 -1206.05869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178700 UPDECI: Nonbond update at step 178720 UPDECI: Nonbond update at step 178740 UPDECI: Nonbond update at step 178760 UPDECI: Nonbond update at step 178780 DYNA> 178800 357.60000 -3769.72875 2001.53772 -5771.26647 293.35069 DYNA PROP> 20.88452 -3751.05121 2058.70477 18.67755 2278.78706 DYNA INTERN> 650.23196 974.44247 0.00000 380.32601 309.05106 DYNA EXTERN> -1853.65392 -3707.05223 0.00000 -2524.61182 0.00000 DYNA PRESS> 0.00000 -1519.19137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 178800 357.60000 -3769.72875 2001.53772 -5771.26647 293.35069 DYNA PROP> 20.88452 -3750.93332 2058.70477 18.79543 2278.78706 DYNA INTERN> 650.23196 974.44247 0.00000 380.32601 309.05106 DYNA EXTERN> -1853.65392 -3707.05223 0.00000 -2524.61182 0.00000 DYNA PRESS> 0.00000 -1519.19137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178800 UPDECI: Nonbond update at step 178820 UPDECI: Nonbond update at step 178840 UPDECI: Nonbond update at step 178860 UPDECI: Nonbond update at step 178880 DYNA> 178900 357.80000 -3770.53555 2080.02240 -5850.55794 304.85361 DYNA PROP> 20.97956 -3750.71588 2137.14385 19.81967 3013.18808 DYNA INTERN> 652.43509 927.67012 0.00000 376.38697 294.63091 DYNA EXTERN> -1842.85152 -3747.81139 0.00000 -2511.01812 0.00000 DYNA PRESS> 0.00000 -2008.79205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 178900 UPDECI: Nonbond update at step 178920 UPDECI: Nonbond update at step 178940 UPDECI: Nonbond update at step 178960 UPDECI: Nonbond update at step 178980 DYNA> 179000 358.00000 -3769.49643 2047.60050 -5817.09693 300.10177 DYNA PROP> 20.99350 -3749.82784 2104.93299 19.66859 1284.60228 DYNA INTERN> 648.76432 961.64802 0.00000 390.34004 290.65566 DYNA EXTERN> -1856.65468 -3755.69968 0.00000 -2496.15061 0.00000 DYNA PRESS> 0.00000 -856.40152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 358.00000 -3771.19551 2036.30665 -5807.50216 298.44652 AVER PROP> 21.02306 -3751.95671 2094.02357 19.23880 2055.07743 AVER INTERN> 655.83286 938.85888 0.00000 383.83097 306.09153 AVER EXTERN> -1859.01007 -3705.79426 0.00000 -2527.31207 0.00000 AVER PRESS> 0.00000 -1370.05162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 358.00000 1.66263 25.31743 25.87560 3.71059 FLUC PROP> 0.22943 1.15223 24.58505 1.26561 849.97680 FLUC INTERN> 18.61974 21.55938 0.00000 10.71535 12.30360 FLUC EXTERN> 18.62576 23.73536 0.00000 13.20017 0.00000 FLUC PRESS> 0.00000 566.65120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.84849926E-03 3.84849926E-03 E AT STEP 0 : -3753.8829 -3753.8829 CORR. COEFFICIENT : 0.96418995 0.96418995 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 179000 358.00000 -3769.49643 2047.60050 -5817.09693 300.10177 DYNA PROP> 20.99350 -3747.98299 2104.93299 21.51344 1284.60228 DYNA INTERN> 648.76432 961.64802 0.00000 390.34004 290.65566 DYNA EXTERN> -1856.65468 -3755.69968 0.00000 -2496.15061 0.00000 DYNA PRESS> 0.00000 -856.40152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179000 UPDECI: Nonbond update at step 179020 UPDECI: Nonbond update at step 179040 UPDECI: Nonbond update at step 179060 UPDECI: Nonbond update at step 179080 DYNA> 179100 358.20000 -3770.41776 2076.99650 -5847.41425 304.41013 DYNA PROP> 21.12009 -3750.63971 2134.65836 19.77805 1953.28729 DYNA INTERN> 648.62667 912.68494 0.00000 375.67277 327.03878 DYNA EXTERN> -1876.21199 -3728.27246 0.00000 -2506.95296 0.00000 DYNA PRESS> 0.00000 -1302.19153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179100 UPDECI: Nonbond update at step 179120 UPDECI: Nonbond update at step 179140 UPDECI: Nonbond update at step 179160 UPDECI: Nonbond update at step 179180 DYNA> 179200 358.40000 -3770.30786 2016.68262 -5786.99048 295.57037 DYNA PROP> 21.33833 -3751.38698 2075.82099 18.92088 1204.33529 DYNA INTERN> 650.91137 974.66598 0.00000 366.26285 316.59797 DYNA EXTERN> -1853.52900 -3731.55811 0.00000 -2510.34154 0.00000 DYNA PRESS> 0.00000 -802.89020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 179200 358.40000 -3770.30786 2016.68262 -5786.99048 295.57037 DYNA PROP> 21.33833 -3745.09549 2075.82099 25.21237 1204.33529 DYNA INTERN> 650.91137 974.66598 0.00000 366.26285 316.59797 DYNA EXTERN> -1853.52900 -3731.55811 0.00000 -2510.34154 0.00000 DYNA PRESS> 0.00000 -802.89020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179200 UPDECI: Nonbond update at step 179220 UPDECI: Nonbond update at step 179240 UPDECI: Nonbond update at step 179260 UPDECI: Nonbond update at step 179280 DYNA> 179300 358.60000 -3770.72164 2051.29933 -5822.02097 300.64388 DYNA PROP> 21.37316 -3752.00018 2110.79695 18.72146 2218.89929 DYNA INTERN> 654.24060 982.25464 0.00000 362.28329 312.81103 DYNA EXTERN> -1861.17812 -3760.26824 0.00000 -2512.16417 0.00000 DYNA PRESS> 0.00000 -1479.26619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179300 UPDECI: Nonbond update at step 179320 UPDECI: Nonbond update at step 179340 UPDECI: Nonbond update at step 179360 UPDECI: Nonbond update at step 179380 DYNA> 179400 358.80000 -3770.20993 2034.04516 -5804.25508 298.11507 DYNA PROP> 21.19426 -3751.28883 2092.81729 18.92110 559.42257 DYNA INTERN> 669.82502 918.62247 0.00000 364.90243 295.03008 DYNA EXTERN> -1851.91980 -3681.72108 0.00000 -2518.99419 0.00000 DYNA PRESS> 0.00000 -372.94838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 179400 358.80000 -3770.20993 2034.04516 -5804.25508 298.11507 DYNA PROP> 21.19426 -3760.26345 2092.81729 9.94647 559.42257 DYNA INTERN> 669.82502 918.62247 0.00000 364.90243 295.03008 DYNA EXTERN> -1851.91980 -3681.72108 0.00000 -2518.99419 0.00000 DYNA PRESS> 0.00000 -372.94838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179400 UPDECI: Nonbond update at step 179420 UPDECI: Nonbond update at step 179440 UPDECI: Nonbond update at step 179460 UPDECI: Nonbond update at step 179480 DYNA> 179500 359.00000 -3771.22163 2028.73821 -5799.95984 297.33727 DYNA PROP> 21.13596 -3751.72941 2087.15437 19.49222 4020.06976 DYNA INTERN> 656.30405 979.18048 0.00000 351.38977 309.74724 DYNA EXTERN> -1875.14480 -3680.60371 0.00000 -2540.83287 0.00000 DYNA PRESS> 0.00000 -2680.04651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179500 UPDECI: Nonbond update at step 179520 UPDECI: Nonbond update at step 179540 UPDECI: Nonbond update at step 179560 UPDECI: Nonbond update at step 179580 DYNA> 179600 359.20000 -3771.67370 2079.10553 -5850.77922 304.71924 DYNA PROP> 21.05710 -3751.60619 2136.69396 20.06751 2486.19112 DYNA INTERN> 646.18914 927.50302 0.00000 394.65899 289.47577 DYNA EXTERN> -1866.13021 -3710.93494 0.00000 -2531.54100 0.00000 DYNA PRESS> 0.00000 -1657.46075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 179600 359.20000 -3771.67370 2079.10553 -5850.77922 304.71924 DYNA PROP> 21.05710 -3753.37504 2136.69396 18.29865 2486.19112 DYNA INTERN> 646.18914 927.50302 0.00000 394.65899 289.47577 DYNA EXTERN> -1866.13021 -3710.93494 0.00000 -2531.54100 0.00000 DYNA PRESS> 0.00000 -1657.46075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179600 UPDECI: Nonbond update at step 179620 UPDECI: Nonbond update at step 179640 UPDECI: Nonbond update at step 179660 UPDECI: Nonbond update at step 179680 DYNA> 179700 359.40000 -3770.39923 2053.67828 -5824.07750 300.99255 DYNA PROP> 21.12620 -3750.96688 2112.93950 19.43234 -453.66073 DYNA INTERN> 616.79983 971.69592 0.00000 381.61672 307.46049 DYNA EXTERN> -1849.87538 -3736.87765 0.00000 -2514.89743 0.00000 DYNA PRESS> 0.00000 302.44048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179700 UPDECI: Nonbond update at step 179720 UPDECI: Nonbond update at step 179740 UPDECI: Nonbond update at step 179760 UPDECI: Nonbond update at step 179780 DYNA> 179800 359.60000 -3771.50622 2044.74348 -5816.24970 299.68304 DYNA PROP> 21.17523 -3750.99822 2103.04365 20.50800 2995.88671 DYNA INTERN> 679.21523 941.23756 0.00000 376.07385 304.42452 DYNA EXTERN> -1837.28582 -3758.37282 0.00000 -2521.54223 0.00000 DYNA PRESS> 0.00000 -1997.25780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 179800 359.60000 -3771.50622 2044.74348 -5816.24970 299.68304 DYNA PROP> 21.17523 -3748.78533 2103.04365 22.72089 2995.88671 DYNA INTERN> 679.21523 941.23756 0.00000 376.07385 304.42452 DYNA EXTERN> -1837.28582 -3758.37282 0.00000 -2521.54223 0.00000 DYNA PRESS> 0.00000 -1997.25780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179800 UPDECI: Nonbond update at step 179820 UPDECI: Nonbond update at step 179840 UPDECI: Nonbond update at step 179860 UPDECI: Nonbond update at step 179880 DYNA> 179900 359.80000 -3768.08537 2017.01094 -5785.09630 295.61849 DYNA PROP> 21.76969 -3750.64804 2078.29951 17.43732 1847.05668 DYNA INTERN> 691.46503 958.83419 0.00000 372.42766 300.39208 DYNA EXTERN> -1868.89080 -3703.47354 0.00000 -2535.85093 0.00000 DYNA PRESS> 0.00000 -1231.37112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 179900 UPDECI: Nonbond update at step 179920 UPDECI: Nonbond update at step 179940 UPDECI: Nonbond update at step 179960 UPDECI: Nonbond update at step 179980 DYNA> 180000 360.00000 -3770.76397 2057.83493 -5828.59891 301.60176 DYNA PROP> 21.05172 -3750.77094 2116.49016 19.99304 2658.76268 DYNA INTERN> 672.20044 929.76952 0.00000 380.83519 292.69628 DYNA EXTERN> -1845.72385 -3732.90724 0.00000 -2525.46924 0.00000 DYNA PRESS> 0.00000 -1772.50846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 360.00000 -3770.64217 2039.66012 -5810.30228 298.93801 AVER PROP> 21.21495 -3751.10893 2098.27063 19.53324 2064.79846 AVER INTERN> 664.89000 947.09144 0.00000 375.79309 305.17746 AVER EXTERN> -1863.05513 -3717.96328 0.00000 -2522.23587 0.00000 AVER PRESS> 0.00000 -1376.53230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 360.00000 1.25777 25.08922 25.86440 3.67714 FLUC PROP> 0.23154 0.58579 24.43568 1.22160 924.94629 FLUC INTERN> 18.78980 20.14142 0.00000 13.79532 13.45191 FLUC EXTERN> 17.34079 22.98730 0.00000 11.28539 0.00000 FLUC PRESS> 0.00000 616.63086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.36300705E-04 4.36300705E-04 E AT STEP 0 : -3751.3273 -3751.3273 CORR. COEFFICIENT : 0.21500825 0.21500825 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 180000 360.00000 -3770.76397 2057.83493 -5828.59891 301.60176 DYNA PROP> 21.05172 -3759.54166 2116.49016 11.22231 2658.76268 DYNA INTERN> 672.20044 929.76952 0.00000 380.83519 292.69628 DYNA EXTERN> -1845.72385 -3732.90724 0.00000 -2525.46924 0.00000 DYNA PRESS> 0.00000 -1772.50846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180000 UPDECI: Nonbond update at step 180020 UPDECI: Nonbond update at step 180040 UPDECI: Nonbond update at step 180060 UPDECI: Nonbond update at step 180080 DYNA> 180100 360.20000 -3769.96284 2039.29387 -5809.25671 298.88433 DYNA PROP> 21.43698 -3750.94701 2099.19338 19.01583 2113.60580 DYNA INTERN> 672.31074 967.05892 0.00000 378.89553 299.63944 DYNA EXTERN> -1883.26961 -3692.31711 0.00000 -2551.57461 0.00000 DYNA PRESS> 0.00000 -1409.07054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180100 UPDECI: Nonbond update at step 180120 UPDECI: Nonbond update at step 180140 UPDECI: Nonbond update at step 180160 UPDECI: Nonbond update at step 180180 DYNA> 180200 360.40000 -3772.38457 2083.70785 -5856.09242 305.39376 DYNA PROP> 20.98125 -3750.86209 2141.20640 21.52247 2260.57568 DYNA INTERN> 637.71663 943.64450 0.00000 369.36364 324.34377 DYNA EXTERN> -1846.94225 -3741.93817 0.00000 -2542.28053 0.00000 DYNA PRESS> 0.00000 -1507.05045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 180200 360.40000 -3772.38457 2083.70785 -5856.09242 305.39376 DYNA PROP> 20.98125 -3761.23899 2141.20640 11.14558 2260.57568 DYNA INTERN> 637.71663 943.64450 0.00000 369.36364 324.34377 DYNA EXTERN> -1846.94225 -3741.93817 0.00000 -2542.28053 0.00000 DYNA PRESS> 0.00000 -1507.05045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180200 UPDECI: Nonbond update at step 180220 UPDECI: Nonbond update at step 180240 UPDECI: Nonbond update at step 180260 UPDECI: Nonbond update at step 180280 DYNA> 180300 360.60000 -3771.31389 2047.51801 -5818.83190 300.08968 DYNA PROP> 21.17189 -3750.62224 2106.23932 20.69165 862.07787 DYNA INTERN> 657.48874 925.02092 0.00000 397.80688 306.08281 DYNA EXTERN> -1858.31998 -3710.50521 0.00000 -2536.40607 0.00000 DYNA PRESS> 0.00000 -574.71858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180300 UPDECI: Nonbond update at step 180320 UPDECI: Nonbond update at step 180340 UPDECI: Nonbond update at step 180360 UPDECI: Nonbond update at step 180380 DYNA> 180400 360.80000 -3771.72092 2079.24698 -5850.96790 304.73997 DYNA PROP> 20.98733 -3749.90844 2136.49904 21.81248 2665.50140 DYNA INTERN> 655.80011 958.51708 0.00000 378.13609 278.19142 DYNA EXTERN> -1862.25466 -3731.26467 0.00000 -2528.09328 0.00000 DYNA PRESS> 0.00000 -1777.00093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 180400 360.80000 -3771.72092 2079.24698 -5850.96790 304.73997 DYNA PROP> 20.98733 -3750.54985 2136.49904 21.17107 2665.50140 DYNA INTERN> 655.80011 958.51708 0.00000 378.13609 278.19142 DYNA EXTERN> -1862.25466 -3731.26467 0.00000 -2528.09328 0.00000 DYNA PRESS> 0.00000 -1777.00093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180400 UPDECI: Nonbond update at step 180420 UPDECI: Nonbond update at step 180440 UPDECI: Nonbond update at step 180460 UPDECI: Nonbond update at step 180480 DYNA> 180500 361.00000 -3769.95717 2030.10344 -5800.06061 297.53736 DYNA PROP> 21.27631 -3749.72408 2088.86599 20.23310 2365.86929 DYNA INTERN> 661.03934 976.77491 0.00000 369.89024 303.79309 DYNA EXTERN> -1842.71385 -3734.35120 0.00000 -2534.49314 0.00000 DYNA PRESS> 0.00000 -1577.24620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180500 UPDECI: Nonbond update at step 180520 UPDECI: Nonbond update at step 180540 UPDECI: Nonbond update at step 180560 UPDECI: Nonbond update at step 180580 DYNA> 180600 361.20000 -3771.24612 2080.82330 -5852.06941 304.97100 DYNA PROP> 21.04990 -3749.92655 2138.44886 21.31957 1728.64865 DYNA INTERN> 649.36816 924.10537 0.00000 384.28143 293.10240 DYNA EXTERN> -1857.83895 -3708.72189 0.00000 -2536.36593 0.00000 DYNA PRESS> 0.00000 -1152.43244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 180600 361.20000 -3771.24612 2080.82330 -5852.06941 304.97100 DYNA PROP> 21.04990 -3750.47269 2138.44886 20.77343 1728.64865 DYNA INTERN> 649.36816 924.10537 0.00000 384.28143 293.10240 DYNA EXTERN> -1857.83895 -3708.72189 0.00000 -2536.36593 0.00000 DYNA PRESS> 0.00000 -1152.43244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180600 UPDECI: Nonbond update at step 180620 UPDECI: Nonbond update at step 180640 UPDECI: Nonbond update at step 180660 UPDECI: Nonbond update at step 180680 DYNA> 180700 361.40000 -3768.99832 2004.21429 -5773.21261 293.74298 DYNA PROP> 21.20005 -3750.04000 2063.66334 18.95832 1696.30762 DYNA INTERN> 646.40960 984.24608 0.00000 379.06537 299.93068 DYNA EXTERN> -1854.82247 -3688.79210 0.00000 -2539.24976 0.00000 DYNA PRESS> 0.00000 -1130.87174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180700 UPDECI: Nonbond update at step 180720 UPDECI: Nonbond update at step 180740 UPDECI: Nonbond update at step 180760 UPDECI: Nonbond update at step 180780 DYNA> 180800 361.60000 -3770.86111 2049.15452 -5820.01563 300.32954 DYNA PROP> 20.85562 -3749.93820 2105.90663 20.92291 2351.57147 DYNA INTERN> 658.66994 937.20763 0.00000 356.11278 304.51232 DYNA EXTERN> -1861.31495 -3682.19750 0.00000 -2533.00585 0.00000 DYNA PRESS> 0.00000 -1567.71431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 180800 361.60000 -3770.86111 2049.15452 -5820.01563 300.32954 DYNA PROP> 20.85562 -3753.47214 2105.90663 17.38897 2351.57147 DYNA INTERN> 658.66994 937.20763 0.00000 356.11278 304.51232 DYNA EXTERN> -1861.31495 -3682.19750 0.00000 -2533.00585 0.00000 DYNA PRESS> 0.00000 -1567.71431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180800 UPDECI: Nonbond update at step 180820 UPDECI: Nonbond update at step 180840 UPDECI: Nonbond update at step 180860 UPDECI: Nonbond update at step 180880 DYNA> 180900 361.80000 -3771.94198 2059.41447 -5831.35645 301.83326 DYNA PROP> 20.93524 -3750.73201 2116.46701 21.20997 1821.79530 DYNA INTERN> 655.36346 942.85617 0.00000 369.04773 295.22207 DYNA EXTERN> -1860.28865 -3694.68006 0.00000 -2538.87716 0.00000 DYNA PRESS> 0.00000 -1214.53020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180900 UPDECI: Nonbond update at step 180920 UPDECI: Nonbond update at step 180940 UPDECI: Nonbond update at step 180960 UPDECI: Nonbond update at step 180980 DYNA> 181000 362.00000 -3772.25817 2043.29423 -5815.55240 299.47064 DYNA PROP> 20.95167 -3750.81553 2100.03456 21.44263 713.50093 DYNA INTERN> 648.07289 944.32379 0.00000 385.77545 303.88939 DYNA EXTERN> -1858.89742 -3698.03039 0.00000 -2540.68611 0.00000 DYNA PRESS> 0.00000 -475.66729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 362.00000 -3770.06608 2033.13103 -5803.19711 297.98109 AVER PROP> 21.23570 -3750.42032 2092.05763 19.64576 2097.93643 AVER INTERN> 666.04887 951.16286 0.00000 374.05001 306.71535 AVER EXTERN> -1856.27771 -3707.62020 0.00000 -2537.27628 0.00000 AVER PRESS> 0.00000 -1398.62429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 362.00000 1.22546 24.55006 25.32969 3.59812 FLUC PROP> 0.23355 0.51417 23.88215 1.22153 716.18410 FLUC INTERN> 18.23506 20.91947 0.00000 12.69977 11.67028 FLUC EXTERN> 17.65321 22.88458 0.00000 6.09694 0.00000 FLUC PRESS> 0.00000 477.45606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.73085558E-04 3.73085558E-04 E AT STEP 0 : -3750.6071 -3750.6071 CORR. COEFFICIENT : 0.20946673 0.20946673 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 181000 362.00000 -3772.25817 2043.29423 -5815.55240 299.47064 DYNA PROP> 20.95167 -3754.41864 2100.03456 17.83952 713.50093 DYNA INTERN> 648.07289 944.32379 0.00000 385.77545 303.88939 DYNA EXTERN> -1858.89742 -3698.03039 0.00000 -2540.68611 0.00000 DYNA PRESS> 0.00000 -475.66729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181000 UPDECI: Nonbond update at step 181020 UPDECI: Nonbond update at step 181040 UPDECI: Nonbond update at step 181060 UPDECI: Nonbond update at step 181080 DYNA> 181100 362.20000 -3769.27758 2006.45161 -5775.72920 294.07088 DYNA PROP> 21.25901 -3750.19395 2064.90642 19.08363 1630.39470 DYNA INTERN> 671.11299 929.36641 0.00000 385.46166 310.37488 DYNA EXTERN> -1837.24524 -3706.63016 0.00000 -2528.16973 0.00000 DYNA PRESS> 0.00000 -1086.92980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181100 UPDECI: Nonbond update at step 181120 UPDECI: Nonbond update at step 181140 UPDECI: Nonbond update at step 181160 UPDECI: Nonbond update at step 181180 DYNA> 181200 362.40000 -3768.94984 2043.09323 -5812.04307 299.44118 DYNA PROP> 21.36708 -3750.25327 2102.85456 18.69657 2039.35503 DYNA INTERN> 655.88525 948.54308 0.00000 388.28059 283.32846 DYNA EXTERN> -1846.09644 -3705.71503 0.00000 -2536.26898 0.00000 DYNA PRESS> 0.00000 -1359.57002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 181200 362.40000 -3768.94984 2043.09323 -5812.04307 299.44118 DYNA PROP> 21.36708 -3750.18823 2102.85456 18.76161 2039.35503 DYNA INTERN> 655.88525 948.54308 0.00000 388.28059 283.32846 DYNA EXTERN> -1846.09644 -3705.71503 0.00000 -2536.26898 0.00000 DYNA PRESS> 0.00000 -1359.57002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181200 UPDECI: Nonbond update at step 181220 UPDECI: Nonbond update at step 181240 UPDECI: Nonbond update at step 181260 UPDECI: Nonbond update at step 181280 DYNA> 181300 362.60000 -3767.49873 2011.41541 -5778.91414 294.79839 DYNA PROP> 21.54895 -3750.87302 2073.19300 16.62571 2648.69080 DYNA INTERN> 675.94693 937.68459 0.00000 387.21191 311.46022 DYNA EXTERN> -1832.11416 -3716.56877 0.00000 -2542.53485 0.00000 DYNA PRESS> 0.00000 -1765.79387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181300 UPDECI: Nonbond update at step 181320 UPDECI: Nonbond update at step 181340 UPDECI: Nonbond update at step 181360 UPDECI: Nonbond update at step 181380 DYNA> 181400 362.80000 -3770.89520 2024.91377 -5795.80897 296.77675 DYNA PROP> 21.06161 -3748.89765 2082.31818 21.99755 2061.09262 DYNA INTERN> 671.81745 949.90034 0.00000 394.45141 304.78797 DYNA EXTERN> -1864.49021 -3713.52630 0.00000 -2538.74962 0.00000 DYNA PRESS> 0.00000 -1374.06174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 181400 362.80000 -3770.89520 2024.91377 -5795.80897 296.77675 DYNA PROP> 21.06161 -3747.01792 2082.31818 23.87728 2061.09262 DYNA INTERN> 671.81745 949.90034 0.00000 394.45141 304.78797 DYNA EXTERN> -1864.49021 -3713.52630 0.00000 -2538.74962 0.00000 DYNA PRESS> 0.00000 -1374.06174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181400 UPDECI: Nonbond update at step 181420 UPDECI: Nonbond update at step 181440 UPDECI: Nonbond update at step 181460 UPDECI: Nonbond update at step 181480 DYNA> 181500 363.00000 -3768.07243 2006.72979 -5774.80223 294.11166 DYNA PROP> 21.50339 -3749.21970 2066.46805 18.85274 1887.18554 DYNA INTERN> 665.72267 967.37624 0.00000 397.17604 287.52720 DYNA EXTERN> -1853.99274 -3696.17538 0.00000 -2542.43627 0.00000 DYNA PRESS> 0.00000 -1258.12370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181500 UPDECI: Nonbond update at step 181520 UPDECI: Nonbond update at step 181540 UPDECI: Nonbond update at step 181560 UPDECI: Nonbond update at step 181580 DYNA> 181600 363.20000 -3768.03356 2039.15050 -5807.18406 298.86332 DYNA PROP> 21.26387 -3748.45388 2098.08690 19.57968 3110.26973 DYNA INTERN> 687.24051 935.47066 0.00000 374.96215 299.03024 DYNA EXTERN> -1838.56679 -3717.61636 0.00000 -2547.70448 0.00000 DYNA PRESS> 0.00000 -2073.51316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 181600 363.20000 -3768.03356 2039.15050 -5807.18406 298.86332 DYNA PROP> 21.26387 -3747.56197 2098.08690 20.47159 3110.26973 DYNA INTERN> 687.24051 935.47066 0.00000 374.96215 299.03024 DYNA EXTERN> -1838.56679 -3717.61636 0.00000 -2547.70448 0.00000 DYNA PRESS> 0.00000 -2073.51316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181600 UPDECI: Nonbond update at step 181620 UPDECI: Nonbond update at step 181640 UPDECI: Nonbond update at step 181660 UPDECI: Nonbond update at step 181680 DYNA> 181700 363.40000 -3767.79059 1998.74181 -5766.53240 292.94091 DYNA PROP> 21.36267 -3749.82537 2058.73671 17.96522 2247.69397 DYNA INTERN> 674.80348 951.88790 0.00000 382.48212 332.29180 DYNA EXTERN> -1843.56097 -3698.57948 0.00000 -2565.85725 0.00000 DYNA PRESS> 0.00000 -1498.46265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181700 UPDECI: Nonbond update at step 181720 UPDECI: Nonbond update at step 181740 UPDECI: Nonbond update at step 181760 UPDECI: Nonbond update at step 181780 DYNA> 181800 363.60000 -3769.38546 2013.29127 -5782.67672 295.07332 DYNA PROP> 21.43035 -3750.06861 2073.61850 19.31685 2858.07110 DYNA INTERN> 675.65192 954.25227 0.00000 382.85058 296.49809 DYNA EXTERN> -1815.75915 -3719.26296 0.00000 -2556.90748 0.00000 DYNA PRESS> 0.00000 -1905.38074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 181800 363.60000 -3769.38546 2013.29127 -5782.67672 295.07332 DYNA PROP> 21.43035 -3739.34455 2073.61850 30.04091 2858.07110 DYNA INTERN> 675.65192 954.25227 0.00000 382.85058 296.49809 DYNA EXTERN> -1815.75915 -3719.26296 0.00000 -2556.90748 0.00000 DYNA PRESS> 0.00000 -1905.38074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181800 UPDECI: Nonbond update at step 181820 UPDECI: Nonbond update at step 181840 UPDECI: Nonbond update at step 181860 UPDECI: Nonbond update at step 181880 DYNA> 181900 363.80000 -3769.66120 2033.66434 -5803.32554 298.05925 DYNA PROP> 21.38296 -3749.21195 2093.22098 20.44925 2180.37531 DYNA INTERN> 680.17722 946.07515 0.00000 376.51009 308.58374 DYNA EXTERN> -1866.21600 -3710.25974 0.00000 -2538.19600 0.00000 DYNA PRESS> 0.00000 -1453.58354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 181900 UPDECI: Nonbond update at step 181920 UPDECI: Nonbond update at step 181940 UPDECI: Nonbond update at step 181960 UPDECI: Nonbond update at step 181980 DYNA> 182000 364.00000 -3766.58697 2015.43540 -5782.02237 295.38757 DYNA PROP> 21.76906 -3749.02703 2077.46798 17.55994 2161.82127 DYNA INTERN> 682.08494 972.85794 0.00000 393.85661 306.72632 DYNA EXTERN> -1870.79167 -3735.10247 0.00000 -2531.65405 0.00000 DYNA PRESS> 0.00000 -1441.21418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 364.00000 -3769.27535 2029.90637 -5799.18172 297.50848 AVER PROP> 21.21632 -3749.59082 2088.96984 19.68453 2212.54748 AVER INTERN> 665.24865 950.27858 0.00000 380.85571 301.46126 AVER EXTERN> -1843.99028 -3709.59746 0.00000 -2543.43819 0.00000 AVER PRESS> 0.00000 -1475.03166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 364.00000 1.31531 25.00321 25.81257 3.66454 FLUC PROP> 0.23315 0.67451 24.32858 1.27224 779.55877 FLUC INTERN> 18.18817 20.07915 0.00000 11.73935 12.22780 FLUC EXTERN> 21.34163 18.88324 0.00000 10.87829 0.00000 FLUC PRESS> 0.00000 519.70584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.26793784E-03 1.26793784E-03 E AT STEP 0 : -3750.2254 -3750.2254 CORR. COEFFICIENT : 0.54265186 0.54265186 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 182000 364.00000 -3766.58697 2015.43540 -5782.02237 295.38757 DYNA PROP> 21.76906 -3745.89564 2077.46798 20.69133 2161.82127 DYNA INTERN> 682.08494 972.85794 0.00000 393.85661 306.72632 DYNA EXTERN> -1870.79167 -3735.10247 0.00000 -2531.65405 0.00000 DYNA PRESS> 0.00000 -1441.21418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182000 UPDECI: Nonbond update at step 182020 UPDECI: Nonbond update at step 182040 UPDECI: Nonbond update at step 182060 UPDECI: Nonbond update at step 182080 DYNA> 182100 364.20000 -3768.79809 2035.21201 -5804.01010 298.28608 DYNA PROP> 21.14520 -3748.36198 2094.27883 20.43611 3210.40527 DYNA INTERN> 676.53340 930.41225 0.00000 392.54405 322.91900 DYNA EXTERN> -1859.04075 -3745.24878 0.00000 -2522.12927 0.00000 DYNA PRESS> 0.00000 -2140.27018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182100 UPDECI: Nonbond update at step 182120 UPDECI: Nonbond update at step 182140 UPDECI: Nonbond update at step 182160 UPDECI: Nonbond update at step 182180 DYNA> 182200 364.40000 -3767.28847 2028.26826 -5795.55674 297.26839 DYNA PROP> 21.57720 -3748.45529 2088.97740 18.83319 1896.66813 DYNA INTERN> 688.56235 952.50620 0.00000 383.20272 299.55062 DYNA EXTERN> -1869.68600 -3734.73886 0.00000 -2514.95376 0.00000 DYNA PRESS> 0.00000 -1264.44542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 182200 364.40000 -3767.28847 2028.26826 -5795.55674 297.26839 DYNA PROP> 21.57720 -3744.55167 2088.97740 22.73681 1896.66813 DYNA INTERN> 688.56235 952.50620 0.00000 383.20272 299.55062 DYNA EXTERN> -1869.68600 -3734.73886 0.00000 -2514.95376 0.00000 DYNA PRESS> 0.00000 -1264.44542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182200 UPDECI: Nonbond update at step 182220 UPDECI: Nonbond update at step 182240 UPDECI: Nonbond update at step 182260 UPDECI: Nonbond update at step 182280 DYNA> 182300 364.60000 -3766.75446 2061.48129 -5828.23575 302.13618 DYNA PROP> 21.51630 -3747.53320 2121.63642 19.22126 1186.70956 DYNA INTERN> 691.30458 928.63039 0.00000 394.44621 284.08800 DYNA EXTERN> -1873.02534 -3738.89094 0.00000 -2514.78866 0.00000 DYNA PRESS> 0.00000 -791.13971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182300 UPDECI: Nonbond update at step 182320 UPDECI: Nonbond update at step 182340 UPDECI: Nonbond update at step 182360 UPDECI: Nonbond update at step 182380 DYNA> 182400 364.80000 -3766.21092 2087.25548 -5853.46640 305.91371 DYNA PROP> 21.05064 -3746.80964 2146.30247 19.40128 1333.03588 DYNA INTERN> 643.96256 938.30795 0.00000 360.28874 312.85573 DYNA EXTERN> -1846.75638 -3747.67519 0.00000 -2514.44981 0.00000 DYNA PRESS> 0.00000 -888.69059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 182400 364.80000 -3766.21092 2087.25548 -5853.46640 305.91371 DYNA PROP> 21.05064 -3749.83330 2146.30247 16.37762 1333.03588 DYNA INTERN> 643.96256 938.30795 0.00000 360.28874 312.85573 DYNA EXTERN> -1846.75638 -3747.67519 0.00000 -2514.44981 0.00000 DYNA PRESS> 0.00000 -888.69059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182400 UPDECI: Nonbond update at step 182420 UPDECI: Nonbond update at step 182440 UPDECI: Nonbond update at step 182460 UPDECI: Nonbond update at step 182480 DYNA> 182500 365.00000 -3766.91531 2054.27838 -5821.19369 301.08050 DYNA PROP> 21.17288 -3746.94712 2112.71471 19.96818 1880.61559 DYNA INTERN> 660.75872 975.15041 0.00000 371.34147 307.35497 DYNA EXTERN> -1899.13690 -3727.11272 0.00000 -2509.54963 0.00000 DYNA PRESS> 0.00000 -1253.74372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182500 UPDECI: Nonbond update at step 182520 UPDECI: Nonbond update at step 182540 UPDECI: Nonbond update at step 182560 UPDECI: Nonbond update at step 182580 DYNA> 182600 365.20000 -3765.25353 2008.18949 -5773.44302 294.32559 DYNA PROP> 21.28267 -3746.81124 2067.41556 18.44229 2097.33505 DYNA INTERN> 703.72900 950.33745 0.00000 378.29478 311.72806 DYNA EXTERN> -1894.94385 -3721.86685 0.00000 -2500.72161 0.00000 DYNA PRESS> 0.00000 -1398.22337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 182600 365.20000 -3765.25353 2008.18949 -5773.44302 294.32559 DYNA PROP> 21.28267 -3746.99911 2067.41556 18.25442 2097.33505 DYNA INTERN> 703.72900 950.33745 0.00000 378.29478 311.72806 DYNA EXTERN> -1894.94385 -3721.86685 0.00000 -2500.72161 0.00000 DYNA PRESS> 0.00000 -1398.22337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182600 UPDECI: Nonbond update at step 182620 UPDECI: Nonbond update at step 182640 UPDECI: Nonbond update at step 182660 UPDECI: Nonbond update at step 182680 DYNA> 182700 365.40000 -3765.54076 2038.69241 -5804.23317 298.79618 DYNA PROP> 21.44077 -3747.48974 2098.49155 18.05102 1062.46044 DYNA INTERN> 669.27922 948.10483 0.00000 373.56318 313.57395 DYNA EXTERN> -1864.29373 -3732.37621 0.00000 -2512.08442 0.00000 DYNA PRESS> 0.00000 -708.30696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182700 UPDECI: Nonbond update at step 182720 UPDECI: Nonbond update at step 182740 UPDECI: Nonbond update at step 182760 UPDECI: Nonbond update at step 182780 DYNA> 182800 365.60000 -3767.19233 2041.60010 -5808.79243 299.22234 DYNA PROP> 21.28198 -3747.88096 2100.87791 19.31137 2456.51141 DYNA INTERN> 656.29524 967.87496 0.00000 383.74912 309.39621 DYNA EXTERN> -1858.29007 -3731.60031 0.00000 -2536.21759 0.00000 DYNA PRESS> 0.00000 -1637.67427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 182800 365.60000 -3767.19233 2041.60010 -5808.79243 299.22234 DYNA PROP> 21.28198 -3744.48243 2100.87791 22.70990 2456.51141 DYNA INTERN> 656.29524 967.87496 0.00000 383.74912 309.39621 DYNA EXTERN> -1858.29007 -3731.60031 0.00000 -2536.21759 0.00000 DYNA PRESS> 0.00000 -1637.67427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182800 UPDECI: Nonbond update at step 182820 UPDECI: Nonbond update at step 182840 UPDECI: Nonbond update at step 182860 UPDECI: Nonbond update at step 182880 DYNA> 182900 365.80000 -3769.29591 2046.33162 -5815.62753 299.91580 DYNA PROP> 21.07385 -3748.86247 2104.16921 20.43344 2831.29469 DYNA INTERN> 666.20230 927.34921 0.00000 373.73981 293.81755 DYNA EXTERN> -1817.79176 -3721.51495 0.00000 -2537.42969 0.00000 DYNA PRESS> 0.00000 -1887.52979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 182900 UPDECI: Nonbond update at step 182920 UPDECI: Nonbond update at step 182940 UPDECI: Nonbond update at step 182960 UPDECI: Nonbond update at step 182980 DYNA> 183000 366.00000 -3767.31655 2016.65286 -5783.96940 295.56601 DYNA PROP> 21.61251 -3749.38821 2077.19137 17.92834 1987.32076 DYNA INTERN> 691.16863 958.73180 0.00000 392.45772 291.50864 DYNA EXTERN> -1839.64514 -3730.88895 0.00000 -2547.30211 0.00000 DYNA PRESS> 0.00000 -1324.88051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 366.00000 -3767.38201 2044.56899 -5811.95100 299.65747 AVER PROP> 21.22274 -3747.71452 2103.56349 19.66749 1965.52030 AVER INTERN> 667.09108 950.67018 0.00000 379.85387 304.11610 AVER EXTERN> -1866.96020 -3727.12416 0.00000 -2519.59786 0.00000 AVER PRESS> 0.00000 -1310.34687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 366.00000 1.48436 26.17870 26.84794 3.83682 FLUC PROP> 0.24513 0.79323 25.49597 1.33669 766.75965 FLUC INTERN> 18.24187 23.31016 0.00000 13.32220 13.03061 FLUC EXTERN> 21.23582 19.18399 0.00000 14.14577 0.00000 FLUC PRESS> 0.00000 511.17310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.22005369E-05 3.22005369E-05 E AT STEP 0 : -3747.7306 -3747.7306 CORR. COEFFICIENT : 1.17184680E-02 1.17184680E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 183000 366.00000 -3767.31655 2016.65286 -5783.96940 295.56601 DYNA PROP> 21.61251 -3741.39759 2077.19137 25.91895 1987.32076 DYNA INTERN> 691.16863 958.73180 0.00000 392.45772 291.50864 DYNA EXTERN> -1839.64514 -3730.88895 0.00000 -2547.30211 0.00000 DYNA PRESS> 0.00000 -1324.88051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183000 UPDECI: Nonbond update at step 183020 UPDECI: Nonbond update at step 183040 UPDECI: Nonbond update at step 183060 UPDECI: Nonbond update at step 183080 DYNA> 183100 366.20000 -3768.60060 2009.31969 -5777.92029 294.49124 DYNA PROP> 21.48639 -3749.50583 2068.90901 19.09477 1715.52985 DYNA INTERN> 650.71756 962.35085 0.00000 380.51913 293.62152 DYNA EXTERN> -1783.95444 -3722.11166 0.00000 -2559.06325 0.00000 DYNA PRESS> 0.00000 -1143.68657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183100 UPDECI: Nonbond update at step 183120 UPDECI: Nonbond update at step 183140 UPDECI: Nonbond update at step 183160 UPDECI: Nonbond update at step 183180 DYNA> 183200 366.40000 -3770.91194 2104.63594 -5875.54789 308.46104 DYNA PROP> 20.76834 -3749.43276 2161.29975 21.47919 2313.56120 DYNA INTERN> 653.01264 916.57188 0.00000 351.46909 292.22051 DYNA EXTERN> -1826.52292 -3709.01989 0.00000 -2553.27919 0.00000 DYNA PRESS> 0.00000 -1542.37413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 183200 366.40000 -3770.91194 2104.63594 -5875.54789 308.46104 DYNA PROP> 20.76834 -3749.32761 2161.29975 21.58434 2313.56120 DYNA INTERN> 653.01264 916.57188 0.00000 351.46909 292.22051 DYNA EXTERN> -1826.52292 -3709.01989 0.00000 -2553.27919 0.00000 DYNA PRESS> 0.00000 -1542.37413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183200 UPDECI: Nonbond update at step 183220 UPDECI: Nonbond update at step 183240 UPDECI: Nonbond update at step 183260 UPDECI: Nonbond update at step 183280 DYNA> 183300 366.60000 -3769.29860 2059.69771 -5828.99631 301.87477 DYNA PROP> 21.15727 -3749.21269 2117.59251 20.08591 1221.83214 DYNA INTERN> 661.69171 953.18067 0.00000 363.51828 315.59013 DYNA EXTERN> -1864.89280 -3708.33816 0.00000 -2549.74613 0.00000 DYNA PRESS> 0.00000 -814.55476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183300 UPDECI: Nonbond update at step 183320 UPDECI: Nonbond update at step 183340 UPDECI: Nonbond update at step 183360 UPDECI: Nonbond update at step 183380 DYNA> 183400 366.80000 -3769.14892 2067.31346 -5836.46238 302.99096 DYNA PROP> 21.36628 -3748.39646 2125.01640 20.75246 2396.04931 DYNA INTERN> 684.72161 926.22968 0.00000 373.11310 296.67499 DYNA EXTERN> -1858.72542 -3723.20365 0.00000 -2535.27269 0.00000 DYNA PRESS> 0.00000 -1597.36621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 183400 366.80000 -3769.14892 2067.31346 -5836.46238 302.99096 DYNA PROP> 21.36628 -3742.19170 2125.01640 26.95722 2396.04931 DYNA INTERN> 684.72161 926.22968 0.00000 373.11310 296.67499 DYNA EXTERN> -1858.72542 -3723.20365 0.00000 -2535.27269 0.00000 DYNA PRESS> 0.00000 -1597.36621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183400 UPDECI: Nonbond update at step 183420 UPDECI: Nonbond update at step 183440 UPDECI: Nonbond update at step 183460 UPDECI: Nonbond update at step 183480 DYNA> 183500 367.00000 -3767.27253 2047.88808 -5815.16061 300.14392 DYNA PROP> 21.29976 -3748.75606 2107.23137 18.51647 933.71607 DYNA INTERN> 653.99992 965.70356 0.00000 369.47015 304.23583 DYNA EXTERN> -1812.28473 -3753.85117 0.00000 -2542.43416 0.00000 DYNA PRESS> 0.00000 -622.47738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183500 UPDECI: Nonbond update at step 183520 UPDECI: Nonbond update at step 183540 UPDECI: Nonbond update at step 183560 UPDECI: Nonbond update at step 183580 DYNA> 183600 367.20000 -3768.46374 2054.95297 -5823.41670 301.17937 DYNA PROP> 21.00732 -3748.37715 2113.00600 20.08659 2460.09349 DYNA INTERN> 659.70079 928.06067 0.00000 385.16342 303.96429 DYNA EXTERN> -1837.23903 -3722.92554 0.00000 -2540.14131 0.00000 DYNA PRESS> 0.00000 -1640.06233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 183600 367.20000 -3768.46374 2054.95297 -5823.41670 301.17937 DYNA PROP> 21.00732 -3745.01208 2113.00600 23.45166 2460.09349 DYNA INTERN> 659.70079 928.06067 0.00000 385.16342 303.96429 DYNA EXTERN> -1837.23903 -3722.92554 0.00000 -2540.14131 0.00000 DYNA PRESS> 0.00000 -1640.06233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183600 UPDECI: Nonbond update at step 183620 UPDECI: Nonbond update at step 183640 UPDECI: Nonbond update at step 183660 UPDECI: Nonbond update at step 183680 DYNA> 183700 367.40000 -3767.79362 2011.15490 -5778.94853 294.76021 DYNA PROP> 21.09668 -3747.50390 2068.63787 20.28972 2282.78435 DYNA INTERN> 661.16335 956.52023 0.00000 385.98866 322.24839 DYNA EXTERN> -1843.31277 -3715.24687 0.00000 -2546.30953 0.00000 DYNA PRESS> 0.00000 -1521.85623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183700 UPDECI: Nonbond update at step 183720 UPDECI: Nonbond update at step 183740 UPDECI: Nonbond update at step 183760 UPDECI: Nonbond update at step 183780 DYNA> 183800 367.60000 -3767.61108 2059.38963 -5827.00071 301.82962 DYNA PROP> 21.11183 -3747.91638 2117.16099 19.69469 948.44990 DYNA INTERN> 688.42245 939.28032 0.00000 377.02679 270.39319 DYNA EXTERN> -1861.95079 -3705.67284 0.00000 -2534.49984 0.00000 DYNA PRESS> 0.00000 -632.29993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 183800 367.60000 -3767.61108 2059.38963 -5827.00071 301.82962 DYNA PROP> 21.11183 -3753.62009 2117.16099 13.99099 948.44990 DYNA INTERN> 688.42245 939.28032 0.00000 377.02679 270.39319 DYNA EXTERN> -1861.95079 -3705.67284 0.00000 -2534.49984 0.00000 DYNA PRESS> 0.00000 -632.29993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183800 UPDECI: Nonbond update at step 183820 UPDECI: Nonbond update at step 183840 UPDECI: Nonbond update at step 183860 UPDECI: Nonbond update at step 183880 DYNA> 183900 367.80000 -3767.06591 2019.77832 -5786.84423 296.02408 DYNA PROP> 21.11800 -3747.54722 2078.13745 19.51869 1046.20628 DYNA INTERN> 658.78934 934.21098 0.00000 391.03813 307.69947 DYNA EXTERN> -1838.26724 -3705.35996 0.00000 -2534.95494 0.00000 DYNA PRESS> 0.00000 -697.47085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 183900 UPDECI: Nonbond update at step 183920 UPDECI: Nonbond update at step 183940 UPDECI: Nonbond update at step 183960 UPDECI: Nonbond update at step 183980 DYNA> 184000 368.00000 -3767.80020 2085.22114 -5853.02134 305.61556 DYNA PROP> 20.88335 -3747.39799 2142.99035 20.40221 1103.46759 DYNA INTERN> 637.76503 939.64839 0.00000 373.92259 274.62093 DYNA EXTERN> -1851.93386 -3688.03064 0.00000 -2539.01379 0.00000 DYNA PRESS> 0.00000 -735.64506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 368.00000 -3768.11026 2035.37775 -5803.48801 298.31038 AVER PROP> 21.20112 -3748.59681 2093.92279 19.51345 2123.93818 AVER INTERN> 668.61557 943.60087 0.00000 378.14842 305.11541 AVER EXTERN> -1839.37959 -3715.75626 0.00000 -2543.83243 0.00000 AVER PRESS> 0.00000 -1415.95878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 368.00000 1.32793 24.05302 24.77806 3.52527 FLUC PROP> 0.21320 0.76028 23.37164 1.15815 729.42931 FLUC INTERN> 17.93668 19.51992 0.00000 11.01765 12.81307 FLUC EXTERN> 20.76399 21.54854 0.00000 8.21954 0.00000 FLUC PRESS> 0.00000 486.28621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.45761276E-03 2.45761276E-03 E AT STEP 0 : -3749.8268 -3749.8268 CORR. COEFFICIENT : 0.93314267 0.93314267 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 184000 368.00000 -3767.80020 2085.22114 -5853.02134 305.61556 DYNA PROP> 20.88335 -3750.73795 2142.99035 17.06225 1103.46759 DYNA INTERN> 637.76503 939.64839 0.00000 373.92259 274.62093 DYNA EXTERN> -1851.93386 -3688.03064 0.00000 -2539.01379 0.00000 DYNA PRESS> 0.00000 -735.64506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184000 UPDECI: Nonbond update at step 184020 UPDECI: Nonbond update at step 184040 UPDECI: Nonbond update at step 184060 UPDECI: Nonbond update at step 184080 DYNA> 184100 368.20000 -3765.27913 2050.20355 -5815.48268 300.48328 DYNA PROP> 21.02210 -3746.30394 2108.70673 18.97519 1484.02948 DYNA INTERN> 654.57542 943.87019 0.00000 381.97078 299.94020 DYNA EXTERN> -1856.18747 -3721.04041 0.00000 -2518.61140 0.00000 DYNA PRESS> 0.00000 -989.35299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184100 UPDECI: Nonbond update at step 184120 UPDECI: Nonbond update at step 184140 UPDECI: Nonbond update at step 184160 UPDECI: Nonbond update at step 184180 DYNA> 184200 368.40000 -3765.08038 2023.29558 -5788.37595 296.53958 DYNA PROP> 21.12590 -3746.37100 2081.49079 18.70938 3691.32191 DYNA INTERN> 674.92648 956.20888 0.00000 392.49714 292.87383 DYNA EXTERN> -1861.45531 -3720.16568 0.00000 -2523.26129 0.00000 DYNA PRESS> 0.00000 -2460.88127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 184200 368.40000 -3765.08038 2023.29558 -5788.37595 296.53958 DYNA PROP> 21.12590 -3746.31057 2081.49079 18.76980 3691.32191 DYNA INTERN> 674.92648 956.20888 0.00000 392.49714 292.87383 DYNA EXTERN> -1861.45531 -3720.16568 0.00000 -2523.26129 0.00000 DYNA PRESS> 0.00000 -2460.88127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184200 UPDECI: Nonbond update at step 184220 UPDECI: Nonbond update at step 184240 UPDECI: Nonbond update at step 184260 UPDECI: Nonbond update at step 184280 DYNA> 184300 368.60000 -3765.18263 2020.65720 -5785.83983 296.15289 DYNA PROP> 21.20718 -3746.71831 2078.65606 18.46432 1873.74255 DYNA INTERN> 690.62202 924.34203 0.00000 394.81699 294.34947 DYNA EXTERN> -1867.39738 -3689.65409 0.00000 -2532.91888 0.00000 DYNA PRESS> 0.00000 -1249.16170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184300 UPDECI: Nonbond update at step 184320 UPDECI: Nonbond update at step 184340 UPDECI: Nonbond update at step 184360 UPDECI: Nonbond update at step 184380 DYNA> 184400 368.80000 -3765.26935 2025.99872 -5791.26807 296.93576 DYNA PROP> 21.07014 -3746.78025 2084.04300 18.48910 3634.13286 DYNA INTERN> 665.39863 950.47403 0.00000 409.63474 310.27740 DYNA EXTERN> -1897.09471 -3693.22085 0.00000 -2536.73731 0.00000 DYNA PRESS> 0.00000 -2422.75524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 184400 368.80000 -3765.26935 2025.99872 -5791.26807 296.93576 DYNA PROP> 21.07014 -3743.37030 2084.04300 21.89905 3634.13286 DYNA INTERN> 665.39863 950.47403 0.00000 409.63474 310.27740 DYNA EXTERN> -1897.09471 -3693.22085 0.00000 -2536.73731 0.00000 DYNA PRESS> 0.00000 -2422.75524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184400 UPDECI: Nonbond update at step 184420 UPDECI: Nonbond update at step 184440 UPDECI: Nonbond update at step 184460 UPDECI: Nonbond update at step 184480 DYNA> 184500 369.00000 -3765.66649 2017.42897 -5783.09545 295.67975 DYNA PROP> 21.20567 -3747.02609 2075.74765 18.64039 1519.33956 DYNA INTERN> 675.99833 946.78532 0.00000 391.10409 296.46471 DYNA EXTERN> -1839.13479 -3715.47759 0.00000 -2538.83552 0.00000 DYNA PRESS> 0.00000 -1012.89304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184500 UPDECI: Nonbond update at step 184520 UPDECI: Nonbond update at step 184540 UPDECI: Nonbond update at step 184560 UPDECI: Nonbond update at step 184580 DYNA> 184600 369.20000 -3767.73077 2092.46613 -5860.19691 306.67740 DYNA PROP> 20.90111 -3747.09414 2149.34318 20.63663 1924.63395 DYNA INTERN> 636.12478 957.60343 0.00000 367.29160 290.60707 DYNA EXTERN> -1876.30846 -3691.14655 0.00000 -2544.36879 0.00000 DYNA PRESS> 0.00000 -1283.08930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 184600 369.20000 -3767.73077 2092.46613 -5860.19691 306.67740 DYNA PROP> 20.90111 -3749.12880 2149.34318 18.60198 1924.63395 DYNA INTERN> 636.12478 957.60343 0.00000 367.29160 290.60707 DYNA EXTERN> -1876.30846 -3691.14655 0.00000 -2544.36879 0.00000 DYNA PRESS> 0.00000 -1283.08930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184600 UPDECI: Nonbond update at step 184620 UPDECI: Nonbond update at step 184640 UPDECI: Nonbond update at step 184660 UPDECI: Nonbond update at step 184680 DYNA> 184700 369.40000 -3765.96389 2046.61507 -5812.57896 299.95735 DYNA PROP> 21.16132 -3746.63746 2104.75782 19.32642 1113.47345 DYNA INTERN> 646.76249 930.07644 0.00000 407.66179 297.74802 DYNA EXTERN> -1882.65110 -3673.36181 0.00000 -2538.81478 0.00000 DYNA PRESS> 0.00000 -742.31563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184700 UPDECI: Nonbond update at step 184720 UPDECI: Nonbond update at step 184740 UPDECI: Nonbond update at step 184760 UPDECI: Nonbond update at step 184780 DYNA> 184800 369.60000 -3766.40496 2010.31123 -5776.71619 294.63656 DYNA PROP> 21.31392 -3747.04143 2068.66825 19.36353 2204.67056 DYNA INTERN> 682.90532 929.58692 0.00000 387.68511 311.82503 DYNA EXTERN> -1836.14295 -3721.89624 0.00000 -2530.67939 0.00000 DYNA PRESS> 0.00000 -1469.78037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 184800 369.60000 -3766.40496 2010.31123 -5776.71619 294.63656 DYNA PROP> 21.31392 -3750.64119 2068.66825 15.76377 2204.67056 DYNA INTERN> 682.90532 929.58692 0.00000 387.68511 311.82503 DYNA EXTERN> -1836.14295 -3721.89624 0.00000 -2530.67939 0.00000 DYNA PRESS> 0.00000 -1469.78037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184800 UPDECI: Nonbond update at step 184820 UPDECI: Nonbond update at step 184840 UPDECI: Nonbond update at step 184860 UPDECI: Nonbond update at step 184880 DYNA> 184900 369.80000 -3765.51201 2038.50916 -5804.02118 298.76932 DYNA PROP> 21.48594 -3746.84060 2097.15535 18.67142 2241.13552 DYNA INTERN> 676.70418 887.44958 0.00000 390.27475 310.84089 DYNA EXTERN> -1849.65459 -3675.01283 0.00000 -2544.62316 0.00000 DYNA PRESS> 0.00000 -1494.09035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 184900 UPDECI: Nonbond update at step 184920 UPDECI: Nonbond update at step 184940 UPDECI: Nonbond update at step 184960 UPDECI: Nonbond update at step 184980 DYNA> 185000 370.00000 -3766.76033 2068.24626 -5835.00659 303.12767 DYNA PROP> 21.28230 -3746.38255 2126.18798 20.37779 1061.26420 DYNA INTERN> 656.54312 904.21587 0.00000 402.58506 293.74887 DYNA EXTERN> -1841.89039 -3716.49930 0.00000 -2533.70982 0.00000 DYNA PRESS> 0.00000 -707.50947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 370.00000 -3765.95513 2038.42963 -5804.38476 298.75767 AVER PROP> 21.14591 -3746.61709 2096.44542 19.33805 2083.10088 AVER INTERN> 662.81043 945.37482 0.00000 388.35597 300.32755 AVER EXTERN> -1861.33591 -3706.43681 0.00000 -2533.48081 0.00000 AVER PRESS> 0.00000 -1388.73392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 370.00000 1.01256 23.87773 24.41430 3.49958 FLUC PROP> 0.20884 0.35632 23.32448 1.03616 712.06807 FLUC INTERN> 16.98261 21.55616 0.00000 11.61357 11.46517 FLUC EXTERN> 18.20200 17.75217 0.00000 7.67775 0.00000 FLUC PRESS> 0.00000 474.71205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.19771276E-04 -2.19771276E-04 E AT STEP 0 : -3746.5071 -3746.5071 CORR. COEFFICIENT : -0.17804701 -0.17804701 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 185000 370.00000 -3766.76033 2068.24626 -5835.00659 303.12767 DYNA PROP> 21.28230 -3750.08749 2126.18798 16.67284 1061.26420 DYNA INTERN> 656.54312 904.21587 0.00000 402.58506 293.74887 DYNA EXTERN> -1841.89039 -3716.49930 0.00000 -2533.70982 0.00000 DYNA PRESS> 0.00000 -707.50947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185000 UPDECI: Nonbond update at step 185020 UPDECI: Nonbond update at step 185040 UPDECI: Nonbond update at step 185060 UPDECI: Nonbond update at step 185080 DYNA> 185100 370.20000 -3765.79661 2049.22347 -5815.02008 300.33964 DYNA PROP> 21.06067 -3745.44525 2107.54256 20.35136 2106.87495 DYNA INTERN> 653.99291 962.28077 0.00000 370.86424 285.18370 DYNA EXTERN> -1807.60537 -3746.01213 0.00000 -2533.72419 0.00000 DYNA PRESS> 0.00000 -1404.58330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185100 UPDECI: Nonbond update at step 185120 UPDECI: Nonbond update at step 185140 UPDECI: Nonbond update at step 185160 UPDECI: Nonbond update at step 185180 DYNA> 185200 370.40000 -3765.64632 2056.82130 -5822.46762 301.45320 DYNA PROP> 21.27151 -3745.31838 2114.78783 20.32794 1100.84468 DYNA INTERN> 645.72846 946.45693 0.00000 376.10206 314.43778 DYNA EXTERN> -1863.57467 -3701.89737 0.00000 -2539.72081 0.00000 DYNA PRESS> 0.00000 -733.89646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 185200 370.40000 -3765.64632 2056.82130 -5822.46762 301.45320 DYNA PROP> 21.27151 -3745.40985 2114.78783 20.23646 1100.84468 DYNA INTERN> 645.72846 946.45693 0.00000 376.10206 314.43778 DYNA EXTERN> -1863.57467 -3701.89737 0.00000 -2539.72081 0.00000 DYNA PRESS> 0.00000 -733.89646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185200 UPDECI: Nonbond update at step 185220 UPDECI: Nonbond update at step 185240 UPDECI: Nonbond update at step 185260 UPDECI: Nonbond update at step 185280 DYNA> 185300 370.60000 -3764.80450 2028.00425 -5792.80875 297.22970 DYNA PROP> 21.51591 -3745.86250 2087.71553 18.94200 1755.90616 DYNA INTERN> 667.60738 953.94075 0.00000 365.92677 303.49120 DYNA EXTERN> -1838.26776 -3705.46785 0.00000 -2540.03924 0.00000 DYNA PRESS> 0.00000 -1170.60411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185300 UPDECI: Nonbond update at step 185320 UPDECI: Nonbond update at step 185340 UPDECI: Nonbond update at step 185360 UPDECI: Nonbond update at step 185380 DYNA> 185400 370.80000 -3766.60364 2011.10221 -5777.70585 294.75249 DYNA PROP> 21.43254 -3747.10714 2070.36629 19.49650 1175.66417 DYNA INTERN> 665.91210 915.08164 0.00000 375.79286 314.83108 DYNA EXTERN> -1809.65874 -3691.34205 0.00000 -2548.32274 0.00000 DYNA PRESS> 0.00000 -783.77611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 185400 370.80000 -3766.60364 2011.10221 -5777.70585 294.75249 DYNA PROP> 21.43254 -3743.27358 2070.36629 23.33006 1175.66417 DYNA INTERN> 665.91210 915.08164 0.00000 375.79286 314.83108 DYNA EXTERN> -1809.65874 -3691.34205 0.00000 -2548.32274 0.00000 DYNA PRESS> 0.00000 -783.77611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185400 UPDECI: Nonbond update at step 185420 UPDECI: Nonbond update at step 185440 UPDECI: Nonbond update at step 185460 UPDECI: Nonbond update at step 185480 DYNA> 185500 371.00000 -3767.14129 2022.57535 -5789.71664 296.43402 DYNA PROP> 21.21074 -3747.32010 2080.73126 19.82119 771.30710 DYNA INTERN> 633.39989 936.44442 0.00000 375.31340 322.25117 DYNA EXTERN> -1810.12758 -3692.30606 0.00000 -2554.69187 0.00000 DYNA PRESS> 0.00000 -514.20473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185500 UPDECI: Nonbond update at step 185520 UPDECI: Nonbond update at step 185540 UPDECI: Nonbond update at step 185560 UPDECI: Nonbond update at step 185580 DYNA> 185600 371.20000 -3765.12791 2037.54524 -5802.67316 298.62805 DYNA PROP> 21.62585 -3747.01931 2097.08834 18.10860 2366.29496 DYNA INTERN> 703.28583 944.08958 0.00000 369.84668 297.13432 DYNA EXTERN> -1828.89692 -3737.26995 0.00000 -2550.86269 0.00000 DYNA PRESS> 0.00000 -1577.52997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 185600 371.20000 -3765.12791 2037.54524 -5802.67316 298.62805 DYNA PROP> 21.62585 -3743.56629 2097.08834 21.56162 2366.29496 DYNA INTERN> 703.28583 944.08958 0.00000 369.84668 297.13432 DYNA EXTERN> -1828.89692 -3737.26995 0.00000 -2550.86269 0.00000 DYNA PRESS> 0.00000 -1577.52997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185600 UPDECI: Nonbond update at step 185620 UPDECI: Nonbond update at step 185640 UPDECI: Nonbond update at step 185660 UPDECI: Nonbond update at step 185680 DYNA> 185700 371.40000 -3765.83426 2063.38704 -5829.22130 302.41549 DYNA PROP> 21.35756 -3747.06702 2121.93815 18.76724 1793.69689 DYNA INTERN> 664.24783 939.38439 0.00000 377.52042 282.30669 DYNA EXTERN> -1845.42587 -3710.69104 0.00000 -2536.56373 0.00000 DYNA PRESS> 0.00000 -1195.79793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185700 UPDECI: Nonbond update at step 185720 UPDECI: Nonbond update at step 185740 UPDECI: Nonbond update at step 185760 UPDECI: Nonbond update at step 185780 DYNA> 185800 371.60000 -3767.18958 2001.49681 -5768.68639 293.34470 DYNA PROP> 21.17999 -3746.95758 2058.79115 20.23199 2054.65821 DYNA INTERN> 681.65010 918.64647 0.00000 413.16964 304.18050 DYNA EXTERN> -1846.56889 -3697.09414 0.00000 -2542.67006 0.00000 DYNA PRESS> 0.00000 -1369.77214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 185800 371.60000 -3767.18958 2001.49681 -5768.68639 293.34470 DYNA PROP> 21.17999 -3749.33924 2058.79115 17.85034 2054.65821 DYNA INTERN> 681.65010 918.64647 0.00000 413.16964 304.18050 DYNA EXTERN> -1846.56889 -3697.09414 0.00000 -2542.67006 0.00000 DYNA PRESS> 0.00000 -1369.77214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185800 UPDECI: Nonbond update at step 185820 UPDECI: Nonbond update at step 185840 UPDECI: Nonbond update at step 185860 UPDECI: Nonbond update at step 185880 DYNA> 185900 371.80000 -3764.55093 2019.03887 -5783.58979 295.91571 DYNA PROP> 21.22456 -3746.15495 2077.90068 18.39598 821.22960 DYNA INTERN> 661.06925 942.38319 0.00000 377.40355 304.55363 DYNA EXTERN> -1827.28916 -3698.26590 0.00000 -2543.44436 0.00000 DYNA PRESS> 0.00000 -547.48640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 185900 UPDECI: Nonbond update at step 185920 UPDECI: Nonbond update at step 185940 UPDECI: Nonbond update at step 185960 UPDECI: Nonbond update at step 185980 DYNA> 186000 372.00000 -3765.56799 2006.00715 -5771.57514 294.00574 DYNA PROP> 20.93913 -3745.48141 2063.04264 20.08658 3243.40674 DYNA INTERN> 652.42692 974.15613 0.00000 397.59681 300.20267 DYNA EXTERN> -1862.51713 -3691.00830 0.00000 -2542.43224 0.00000 DYNA PRESS> 0.00000 -2162.27116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 372.00000 -3765.99745 2035.00328 -5801.00073 298.25549 AVER PROP> 21.29801 -3746.50004 2093.48951 19.49742 2104.05669 AVER INTERN> 669.16322 945.74221 0.00000 384.17842 301.14073 AVER EXTERN> -1844.42415 -3712.21641 0.00000 -2544.58474 0.00000 AVER PRESS> 0.00000 -1402.70446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 372.00000 1.18591 25.02420 25.58742 3.66761 FLUC PROP> 0.21772 0.64648 24.52838 1.09732 730.78764 FLUC INTERN> 18.17893 21.05381 0.00000 12.97658 12.76475 FLUC EXTERN> 16.61354 19.42139 0.00000 6.50163 0.00000 FLUC PRESS> 0.00000 487.19176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.53491116E-04 -7.53491116E-04 E AT STEP 0 : -3746.1229 -3746.1229 CORR. COEFFICIENT : -0.33646164 -0.33646164 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 186000 372.00000 -3765.56799 2006.00715 -5771.57514 294.00574 DYNA PROP> 20.93913 -3742.89312 2063.04264 22.67487 3243.40674 DYNA INTERN> 652.42692 974.15613 0.00000 397.59681 300.20267 DYNA EXTERN> -1862.51713 -3691.00830 0.00000 -2542.43224 0.00000 DYNA PRESS> 0.00000 -2162.27116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186000 UPDECI: Nonbond update at step 186020 UPDECI: Nonbond update at step 186040 UPDECI: Nonbond update at step 186060 UPDECI: Nonbond update at step 186080 DYNA> 186100 372.20000 -3763.99997 2044.34086 -5808.34083 299.62403 DYNA PROP> 21.33236 -3745.60195 2103.09529 18.39802 1540.66125 DYNA INTERN> 651.71233 948.58742 0.00000 387.12384 314.15305 DYNA EXTERN> -1853.94065 -3714.49116 0.00000 -2541.48566 0.00000 DYNA PRESS> 0.00000 -1027.10750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186100 UPDECI: Nonbond update at step 186120 UPDECI: Nonbond update at step 186140 UPDECI: Nonbond update at step 186160 UPDECI: Nonbond update at step 186180 DYNA> 186200 372.40000 -3766.11809 2036.22743 -5802.34553 298.43491 DYNA PROP> 20.89835 -3745.54472 2092.79418 20.57337 1382.62209 DYNA INTERN> 667.04441 935.73889 0.00000 405.07806 287.46178 DYNA EXTERN> -1823.98090 -3739.93587 0.00000 -2533.75190 0.00000 DYNA PRESS> 0.00000 -921.74806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 186200 372.40000 -3766.11809 2036.22743 -5802.34553 298.43491 DYNA PROP> 20.89835 -3749.54595 2092.79418 16.57215 1382.62209 DYNA INTERN> 667.04441 935.73889 0.00000 405.07806 287.46178 DYNA EXTERN> -1823.98090 -3739.93587 0.00000 -2533.75190 0.00000 DYNA PRESS> 0.00000 -921.74806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186200 UPDECI: Nonbond update at step 186220 UPDECI: Nonbond update at step 186240 UPDECI: Nonbond update at step 186260 UPDECI: Nonbond update at step 186280 DYNA> 186300 372.60000 -3765.22053 2024.97450 -5790.19503 296.78565 DYNA PROP> 21.36706 -3746.98464 2083.73364 18.23589 1607.89694 DYNA INTERN> 651.09050 967.59494 0.00000 395.15435 289.49159 DYNA EXTERN> -1829.77883 -3718.19764 0.00000 -2545.54994 0.00000 DYNA PRESS> 0.00000 -1071.93129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186300 UPDECI: Nonbond update at step 186320 UPDECI: Nonbond update at step 186340 UPDECI: Nonbond update at step 186360 UPDECI: Nonbond update at step 186380 DYNA> 186400 372.80000 -3769.02611 2072.29451 -5841.32062 303.72099 DYNA PROP> 20.83788 -3747.00250 2127.90237 22.02361 2687.02952 DYNA INTERN> 664.52343 918.01843 0.00000 397.80893 286.50748 DYNA EXTERN> -1813.34614 -3718.32366 0.00000 -2576.50910 0.00000 DYNA PRESS> 0.00000 -1791.35302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 186400 372.80000 -3769.02611 2072.29451 -5841.32062 303.72099 DYNA PROP> 20.83788 -3751.54414 2127.90237 17.48197 2687.02952 DYNA INTERN> 664.52343 918.01843 0.00000 397.80893 286.50748 DYNA EXTERN> -1813.34614 -3718.32366 0.00000 -2576.50910 0.00000 DYNA PRESS> 0.00000 -1791.35302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186400 UPDECI: Nonbond update at step 186420 UPDECI: Nonbond update at step 186440 UPDECI: Nonbond update at step 186460 UPDECI: Nonbond update at step 186480 DYNA> 186500 373.00000 -3765.52566 2026.68891 -5792.21457 297.03692 DYNA PROP> 21.50819 -3746.55494 2085.58984 18.97072 1771.40562 DYNA INTERN> 681.19653 938.81634 0.00000 368.51437 303.72418 DYNA EXTERN> -1800.67835 -3723.08635 0.00000 -2560.70129 0.00000 DYNA PRESS> 0.00000 -1180.93708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186500 UPDECI: Nonbond update at step 186520 UPDECI: Nonbond update at step 186540 UPDECI: Nonbond update at step 186560 UPDECI: Nonbond update at step 186580 DYNA> 186600 373.20000 -3766.49685 1991.11755 -5757.61440 291.82348 DYNA PROP> 21.30273 -3746.30182 2048.98111 20.19503 2197.94878 DYNA INTERN> 684.95837 925.29259 0.00000 375.61603 314.08633 DYNA EXTERN> -1851.07732 -3639.66123 0.00000 -2566.82918 0.00000 DYNA PRESS> 0.00000 -1465.29919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 186600 373.20000 -3766.49685 1991.11755 -5757.61440 291.82348 DYNA PROP> 21.30273 -3751.53805 2048.98111 14.95881 2197.94878 DYNA INTERN> 684.95837 925.29259 0.00000 375.61603 314.08633 DYNA EXTERN> -1851.07732 -3639.66123 0.00000 -2566.82918 0.00000 DYNA PRESS> 0.00000 -1465.29919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186600 UPDECI: Nonbond update at step 186620 UPDECI: Nonbond update at step 186640 UPDECI: Nonbond update at step 186660 UPDECI: Nonbond update at step 186680 DYNA> 186700 373.40000 -3763.40264 1974.96676 -5738.36940 289.45638 DYNA PROP> 21.62431 -3745.66653 2035.79698 17.73611 2268.09093 DYNA INTERN> 669.80220 971.06375 0.00000 398.48364 312.27492 DYNA EXTERN> -1850.22252 -3689.80571 0.00000 -2549.96567 0.00000 DYNA PRESS> 0.00000 -1512.06062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186700 UPDECI: Nonbond update at step 186720 UPDECI: Nonbond update at step 186740 UPDECI: Nonbond update at step 186760 UPDECI: Nonbond update at step 186780 DYNA> 186800 373.60000 -3764.74948 2029.63755 -5794.38703 297.46908 DYNA PROP> 21.30733 -3744.62926 2088.33691 20.12022 1957.47292 DYNA INTERN> 677.37961 933.10933 0.00000 390.76780 307.91298 DYNA EXTERN> -1861.21960 -3704.91935 0.00000 -2537.41780 0.00000 DYNA PRESS> 0.00000 -1304.98195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 186800 373.60000 -3764.74948 2029.63755 -5794.38703 297.46908 DYNA PROP> 21.30733 -3743.79668 2088.33691 20.95280 1957.47292 DYNA INTERN> 677.37961 933.10933 0.00000 390.76780 307.91298 DYNA EXTERN> -1861.21960 -3704.91935 0.00000 -2537.41780 0.00000 DYNA PRESS> 0.00000 -1304.98195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186800 UPDECI: Nonbond update at step 186820 UPDECI: Nonbond update at step 186840 UPDECI: Nonbond update at step 186860 UPDECI: Nonbond update at step 186880 DYNA> 186900 373.80000 -3767.19403 2072.29472 -5839.48875 303.72103 DYNA PROP> 20.91073 -3745.21890 2129.59527 21.97512 2248.80214 DYNA INTERN> 648.74242 925.24164 0.00000 376.09226 315.74143 DYNA EXTERN> -1841.10520 -3713.72865 0.00000 -2550.47265 0.00000 DYNA PRESS> 0.00000 -1499.20143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 186900 UPDECI: Nonbond update at step 186920 UPDECI: Nonbond update at step 186940 UPDECI: Nonbond update at step 186960 UPDECI: Nonbond update at step 186980 DYNA> 187000 374.00000 -3767.02176 2071.34674 -5838.36850 303.58209 DYNA PROP> 21.28098 -3746.28848 2129.03357 20.73328 2174.62733 DYNA INTERN> 672.94841 923.49105 0.00000 373.92190 308.13146 DYNA EXTERN> -1846.68149 -3709.63194 0.00000 -2560.54789 0.00000 DYNA PRESS> 0.00000 -1449.75155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 374.00000 -3765.42486 2030.18468 -5795.60955 297.54927 AVER PROP> 21.26424 -3745.95523 2088.59793 19.46963 2097.32013 AVER INTERN> 667.07316 940.70211 0.00000 386.28139 302.01867 AVER EXTERN> -1838.55340 -3701.87569 0.00000 -2551.25579 0.00000 AVER PRESS> 0.00000 -1398.21342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 374.00000 1.34532 25.53222 26.31454 3.74207 FLUC PROP> 0.23883 0.75231 24.82199 1.28454 667.04148 FLUC INTERN> 17.44857 19.98695 0.00000 12.12777 11.67160 FLUC EXTERN> 19.67855 27.67380 0.00000 12.91588 0.00000 FLUC PRESS> 0.00000 444.69432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.92201242E-04 8.92201242E-04 E AT STEP 0 : -3746.4018 -3746.4018 CORR. COEFFICIENT : 0.34235299 0.34235299 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 187000 374.00000 -3767.02176 2071.34674 -5838.36850 303.58209 DYNA PROP> 21.28098 -3749.27601 2129.03357 17.74576 2174.62733 DYNA INTERN> 672.94841 923.49105 0.00000 373.92190 308.13146 DYNA EXTERN> -1846.68149 -3709.63194 0.00000 -2560.54789 0.00000 DYNA PRESS> 0.00000 -1449.75155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187000 UPDECI: Nonbond update at step 187020 UPDECI: Nonbond update at step 187040 UPDECI: Nonbond update at step 187060 UPDECI: Nonbond update at step 187080 DYNA> 187100 374.20000 -3763.11023 2005.56255 -5768.67278 293.94058 DYNA PROP> 21.65658 -3745.85519 2066.75957 17.25503 2571.85465 DYNA INTERN> 677.54088 955.91433 0.00000 380.38363 301.84730 DYNA EXTERN> -1841.34143 -3693.39013 0.00000 -2549.62736 0.00000 DYNA PRESS> 0.00000 -1714.56977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187100 UPDECI: Nonbond update at step 187120 UPDECI: Nonbond update at step 187140 UPDECI: Nonbond update at step 187160 UPDECI: Nonbond update at step 187180 DYNA> 187200 374.40000 -3765.74825 2033.56962 -5799.31786 298.04537 DYNA PROP> 21.24521 -3746.07389 2092.61212 19.67436 1937.31298 DYNA INTERN> 669.36235 941.38910 0.00000 376.96900 296.68679 DYNA EXTERN> -1841.12195 -3699.22665 0.00000 -2543.37651 0.00000 DYNA PRESS> 0.00000 -1291.54199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 187200 374.40000 -3765.74825 2033.56962 -5799.31786 298.04537 DYNA PROP> 21.24521 -3751.07675 2092.61212 14.67150 1937.31298 DYNA INTERN> 669.36235 941.38910 0.00000 376.96900 296.68679 DYNA EXTERN> -1841.12195 -3699.22665 0.00000 -2543.37651 0.00000 DYNA PRESS> 0.00000 -1291.54199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187200 UPDECI: Nonbond update at step 187220 UPDECI: Nonbond update at step 187240 UPDECI: Nonbond update at step 187260 UPDECI: Nonbond update at step 187280 DYNA> 187300 374.60000 -3763.36967 2017.47600 -5780.84567 295.68665 DYNA PROP> 21.58738 -3745.57829 2079.08759 17.79139 1233.70648 DYNA INTERN> 654.55942 978.48584 0.00000 366.24661 324.84092 DYNA EXTERN> -1877.59939 -3683.56317 0.00000 -2543.81591 0.00000 DYNA PRESS> 0.00000 -822.47099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187300 UPDECI: Nonbond update at step 187320 UPDECI: Nonbond update at step 187340 UPDECI: Nonbond update at step 187360 UPDECI: Nonbond update at step 187380 DYNA> 187400 374.80000 -3765.12293 2042.80524 -5807.92818 299.39897 DYNA PROP> 21.22585 -3745.20538 2101.87384 19.91756 1478.98832 DYNA INTERN> 662.87926 956.83265 0.00000 370.39150 287.35365 DYNA EXTERN> -1845.10210 -3692.83307 0.00000 -2547.45007 0.00000 DYNA PRESS> 0.00000 -985.99221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 187400 374.80000 -3765.12293 2042.80524 -5807.92818 299.39897 DYNA PROP> 21.22585 -3747.47683 2101.87384 17.64610 1478.98832 DYNA INTERN> 662.87926 956.83265 0.00000 370.39150 287.35365 DYNA EXTERN> -1845.10210 -3692.83307 0.00000 -2547.45007 0.00000 DYNA PRESS> 0.00000 -985.99221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187400 UPDECI: Nonbond update at step 187420 UPDECI: Nonbond update at step 187440 UPDECI: Nonbond update at step 187460 UPDECI: Nonbond update at step 187480 DYNA> 187500 375.00000 -3765.68314 2032.41485 -5798.09799 297.87613 DYNA PROP> 21.26363 -3745.64248 2090.61929 20.04066 921.04394 DYNA INTERN> 669.12149 966.32509 0.00000 358.47753 302.17195 DYNA EXTERN> -1852.33867 -3697.10541 0.00000 -2544.74997 0.00000 DYNA PRESS> 0.00000 -614.02929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187500 UPDECI: Nonbond update at step 187520 UPDECI: Nonbond update at step 187540 UPDECI: Nonbond update at step 187560 UPDECI: Nonbond update at step 187580 DYNA> 187600 375.20000 -3763.69430 2021.07752 -5784.77182 296.21450 DYNA PROP> 21.27452 -3745.52952 2081.05709 18.16478 1492.12199 DYNA INTERN> 684.70364 990.04250 0.00000 377.94506 279.20208 DYNA EXTERN> -1853.31876 -3727.54674 0.00000 -2535.79960 0.00000 DYNA PRESS> 0.00000 -994.74799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 187600 375.20000 -3763.69430 2021.07752 -5784.77182 296.21450 DYNA PROP> 21.27452 -3743.49306 2081.05709 20.20124 1492.12199 DYNA INTERN> 684.70364 990.04250 0.00000 377.94506 279.20208 DYNA EXTERN> -1853.31876 -3727.54674 0.00000 -2535.79960 0.00000 DYNA PRESS> 0.00000 -994.74799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187600 UPDECI: Nonbond update at step 187620 UPDECI: Nonbond update at step 187640 UPDECI: Nonbond update at step 187660 UPDECI: Nonbond update at step 187680 DYNA> 187700 375.40000 -3766.08836 2055.75417 -5821.84253 301.29680 DYNA PROP> 21.16945 -3746.15058 2114.50498 19.93778 2809.66980 DYNA INTERN> 682.38489 917.14575 0.00000 362.00399 292.86068 DYNA EXTERN> -1833.56047 -3688.22648 0.00000 -2554.45088 0.00000 DYNA PRESS> 0.00000 -1873.11320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187700 UPDECI: Nonbond update at step 187720 UPDECI: Nonbond update at step 187740 UPDECI: Nonbond update at step 187760 UPDECI: Nonbond update at step 187780 DYNA> 187800 375.60000 -3766.82907 2034.69730 -5801.52637 298.21065 DYNA PROP> 21.05545 -3746.36856 2092.81817 20.46050 2489.64072 DYNA INTERN> 646.40630 931.18325 0.00000 397.06554 307.19603 DYNA EXTERN> -1797.96902 -3713.15282 0.00000 -2572.25565 0.00000 DYNA PRESS> 0.00000 -1659.76048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 187800 375.60000 -3766.82907 2034.69730 -5801.52637 298.21065 DYNA PROP> 21.05545 -3745.59262 2092.81817 21.23644 2489.64072 DYNA INTERN> 646.40630 931.18325 0.00000 397.06554 307.19603 DYNA EXTERN> -1797.96902 -3713.15282 0.00000 -2572.25565 0.00000 DYNA PRESS> 0.00000 -1659.76048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187800 UPDECI: Nonbond update at step 187820 UPDECI: Nonbond update at step 187840 UPDECI: Nonbond update at step 187860 UPDECI: Nonbond update at step 187880 DYNA> 187900 375.80000 -3766.86805 2095.99444 -5862.86249 307.19452 DYNA PROP> 20.92691 -3745.85149 2153.28898 21.01656 1679.20576 DYNA INTERN> 651.23473 910.57986 0.00000 366.28932 288.18845 DYNA EXTERN> -1820.76920 -3673.22160 0.00000 -2585.16405 0.00000 DYNA PRESS> 0.00000 -1119.47051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 187900 UPDECI: Nonbond update at step 187920 UPDECI: Nonbond update at step 187940 UPDECI: Nonbond update at step 187960 UPDECI: Nonbond update at step 187980 DYNA> 188000 376.00000 -3765.76884 1978.01652 -5743.78537 289.90336 DYNA PROP> 21.21667 -3746.06153 2036.73109 19.70732 2439.95945 DYNA INTERN> 652.91198 988.28352 0.00000 399.22048 299.68878 DYNA EXTERN> -1810.13293 -3691.15981 0.00000 -2582.59739 0.00000 DYNA PRESS> 0.00000 -1626.63963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 376.00000 -3765.52371 2037.17821 -5802.70192 298.57426 AVER PROP> 21.29429 -3745.85241 2096.19396 19.67129 2116.32381 AVER INTERN> 670.21181 945.58064 0.00000 378.65953 297.90089 AVER EXTERN> -1837.41107 -3701.76541 0.00000 -2555.87830 0.00000 AVER PRESS> 0.00000 -1410.88254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 376.00000 1.17903 25.25294 25.97209 3.70114 FLUC PROP> 0.22878 0.36315 24.57329 1.23772 727.69702 FLUC INTERN> 18.80443 23.03945 0.00000 11.96354 12.55895 FLUC EXTERN> 20.86227 18.12885 0.00000 15.18534 0.00000 FLUC PRESS> 0.00000 485.13135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.79028531E-04 -2.79028531E-04 E AT STEP 0 : -3745.7128 -3745.7128 CORR. COEFFICIENT : -0.22180234 -0.22180234 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 188000 376.00000 -3765.76884 1978.01652 -5743.78537 289.90336 DYNA PROP> 21.21667 -3747.27207 2036.73109 18.49678 2439.95945 DYNA INTERN> 652.91198 988.28352 0.00000 399.22048 299.68878 DYNA EXTERN> -1810.13293 -3691.15981 0.00000 -2582.59739 0.00000 DYNA PRESS> 0.00000 -1626.63963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188000 UPDECI: Nonbond update at step 188020 UPDECI: Nonbond update at step 188040 UPDECI: Nonbond update at step 188060 UPDECI: Nonbond update at step 188080 DYNA> 188100 376.20000 -3766.28822 2056.04075 -5822.32897 301.33880 DYNA PROP> 21.35450 -3745.78148 2114.55994 20.50674 1614.32412 DYNA INTERN> 661.99389 939.56604 0.00000 374.38429 270.57039 DYNA EXTERN> -1804.25565 -3696.32764 0.00000 -2568.26029 0.00000 DYNA PRESS> 0.00000 -1076.21608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188100 UPDECI: Nonbond update at step 188120 UPDECI: Nonbond update at step 188140 UPDECI: Nonbond update at step 188160 UPDECI: Nonbond update at step 188180 DYNA> 188200 376.40000 -3765.21767 2034.15447 -5799.37213 298.13109 DYNA PROP> 21.41217 -3745.72848 2093.00803 19.48918 1432.46842 DYNA INTERN> 674.93592 947.51902 0.00000 359.30587 289.44109 DYNA EXTERN> -1823.55600 -3676.08126 0.00000 -2570.93677 0.00000 DYNA PRESS> 0.00000 -954.97895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 188200 376.40000 -3765.21767 2034.15447 -5799.37213 298.13109 DYNA PROP> 21.41217 -3750.78179 2093.00803 14.43588 1432.46842 DYNA INTERN> 674.93592 947.51902 0.00000 359.30587 289.44109 DYNA EXTERN> -1823.55600 -3676.08126 0.00000 -2570.93677 0.00000 DYNA PRESS> 0.00000 -954.97895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188200 UPDECI: Nonbond update at step 188220 UPDECI: Nonbond update at step 188240 UPDECI: Nonbond update at step 188260 UPDECI: Nonbond update at step 188280 DYNA> 188300 376.60000 -3764.91984 2017.78292 -5782.70276 295.73163 DYNA PROP> 21.16995 -3744.94620 2076.15785 19.97364 3419.81330 DYNA INTERN> 678.13939 922.04219 0.00000 394.12366 294.02289 DYNA EXTERN> -1814.65072 -3689.04428 0.00000 -2567.33589 0.00000 DYNA PRESS> 0.00000 -2279.87553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188300 UPDECI: Nonbond update at step 188320 UPDECI: Nonbond update at step 188340 UPDECI: Nonbond update at step 188360 UPDECI: Nonbond update at step 188380 DYNA> 188400 376.80000 -3764.83557 2052.87299 -5817.70856 300.87452 DYNA PROP> 21.48978 -3744.69193 2111.24800 20.14364 2119.40271 DYNA INTERN> 695.34102 885.19880 0.00000 391.16260 310.22103 DYNA EXTERN> -1785.59484 -3758.92812 0.00000 -2555.10904 0.00000 DYNA PRESS> 0.00000 -1412.93514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 188400 376.80000 -3764.83557 2052.87299 -5817.70856 300.87452 DYNA PROP> 21.48978 -3738.24097 2111.24800 26.59460 2119.40271 DYNA INTERN> 695.34102 885.19880 0.00000 391.16260 310.22103 DYNA EXTERN> -1785.59484 -3758.92812 0.00000 -2555.10904 0.00000 DYNA PRESS> 0.00000 -1412.93514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188400 UPDECI: Nonbond update at step 188420 UPDECI: Nonbond update at step 188440 UPDECI: Nonbond update at step 188460 UPDECI: Nonbond update at step 188480 DYNA> 188500 377.00000 -3765.10819 2101.21776 -5866.32595 307.96006 DYNA PROP> 21.14004 -3744.54460 2158.63317 20.56359 1466.04302 DYNA INTERN> 662.24912 908.51565 0.00000 361.97309 295.78425 DYNA EXTERN> -1846.24853 -3697.21039 0.00000 -2551.38914 0.00000 DYNA PRESS> 0.00000 -977.36201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188500 UPDECI: Nonbond update at step 188520 UPDECI: Nonbond update at step 188540 UPDECI: Nonbond update at step 188560 UPDECI: Nonbond update at step 188580 DYNA> 188600 377.20000 -3764.75700 2051.85471 -5816.61170 300.72528 DYNA PROP> 21.28978 -3745.16770 2110.00100 19.58929 1388.39919 DYNA INTERN> 646.17844 972.36293 0.00000 389.69761 297.95956 DYNA EXTERN> -1848.48924 -3715.30916 0.00000 -2559.01185 0.00000 DYNA PRESS> 0.00000 -925.59946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 188600 377.20000 -3764.75700 2051.85471 -5816.61170 300.72528 DYNA PROP> 21.28978 -3744.48238 2110.00100 20.27462 1388.39919 DYNA INTERN> 646.17844 972.36293 0.00000 389.69761 297.95956 DYNA EXTERN> -1848.48924 -3715.30916 0.00000 -2559.01185 0.00000 DYNA PRESS> 0.00000 -925.59946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188600 UPDECI: Nonbond update at step 188620 UPDECI: Nonbond update at step 188640 UPDECI: Nonbond update at step 188660 UPDECI: Nonbond update at step 188680 DYNA> 188700 377.40000 -3764.41225 2019.56429 -5783.97653 295.99271 DYNA PROP> 21.28626 -3745.59051 2078.06944 18.82174 1038.27525 DYNA INTERN> 677.52208 953.84930 0.00000 380.99901 285.12962 DYNA EXTERN> -1811.99172 -3691.27896 0.00000 -2578.20586 0.00000 DYNA PRESS> 0.00000 -692.18350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188700 UPDECI: Nonbond update at step 188720 UPDECI: Nonbond update at step 188740 UPDECI: Nonbond update at step 188760 UPDECI: Nonbond update at step 188780 DYNA> 188800 377.60000 -3763.59671 2053.42998 -5817.02669 300.95616 DYNA PROP> 21.23808 -3745.53536 2112.01338 18.06135 1565.40202 DYNA INTERN> 654.10772 933.17655 0.00000 387.89957 294.10540 DYNA EXTERN> -1840.65350 -3678.10510 0.00000 -2567.55733 0.00000 DYNA PRESS> 0.00000 -1043.60134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 188800 377.60000 -3763.59671 2053.42998 -5817.02669 300.95616 DYNA PROP> 21.23808 -3746.16076 2112.01338 17.43595 1565.40202 DYNA INTERN> 654.10772 933.17655 0.00000 387.89957 294.10540 DYNA EXTERN> -1840.65350 -3678.10510 0.00000 -2567.55733 0.00000 DYNA PRESS> 0.00000 -1043.60134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188800 UPDECI: Nonbond update at step 188820 UPDECI: Nonbond update at step 188840 UPDECI: Nonbond update at step 188860 UPDECI: Nonbond update at step 188880 DYNA> 188900 377.80000 -3765.43897 2058.94982 -5824.38879 301.76516 DYNA PROP> 21.00320 -3745.59149 2116.00180 19.84748 3021.49104 DYNA INTERN> 665.68671 974.05673 0.00000 354.10924 292.09067 DYNA EXTERN> -1852.64722 -3682.01193 0.00000 -2575.67299 0.00000 DYNA PRESS> 0.00000 -2014.32736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 188900 UPDECI: Nonbond update at step 188920 UPDECI: Nonbond update at step 188940 UPDECI: Nonbond update at step 188960 UPDECI: Nonbond update at step 188980 DYNA> 189000 378.00000 -3763.11360 2013.95245 -5777.06606 295.17023 DYNA PROP> 21.27783 -3745.09972 2072.10109 18.01388 2599.92378 DYNA INTERN> 659.65549 950.53105 0.00000 354.86336 311.57343 DYNA EXTERN> -1806.52357 -3677.36310 0.00000 -2569.80272 0.00000 DYNA PRESS> 0.00000 -1733.28252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 378.00000 -3764.76268 2041.97455 -5806.73722 299.27722 AVER PROP> 21.27088 -3745.31316 2100.32040 19.44952 2086.17809 AVER INTERN> 669.50307 940.95807 0.00000 378.38999 296.20703 AVER EXTERN> -1827.40986 -3697.77794 0.00000 -2566.60758 0.00000 AVER PRESS> 0.00000 -1390.78539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 378.00000 1.09257 25.43552 25.92583 3.72790 FLUC PROP> 0.21829 0.48092 24.75878 1.06387 770.46752 FLUC INTERN> 18.10903 21.87837 0.00000 14.26105 11.63564 FLUC EXTERN> 18.44856 20.35691 0.00000 9.46111 0.00000 FLUC PRESS> 0.00000 513.64501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.10404496E-04 4.10404496E-04 E AT STEP 0 : -3745.5186 -3745.5186 CORR. COEFFICIENT : 0.24634899 0.24634899 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 189000 378.00000 -3763.11360 2013.95245 -5777.06606 295.17023 DYNA PROP> 21.27783 -3740.00577 2072.10109 23.10784 2599.92378 DYNA INTERN> 659.65549 950.53105 0.00000 354.86336 311.57343 DYNA EXTERN> -1806.52357 -3677.36310 0.00000 -2569.80272 0.00000 DYNA PRESS> 0.00000 -1733.28252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189000 UPDECI: Nonbond update at step 189020 UPDECI: Nonbond update at step 189040 UPDECI: Nonbond update at step 189060 UPDECI: Nonbond update at step 189080 DYNA> 189100 378.20000 -3763.97402 2041.18406 -5805.15808 299.16136 DYNA PROP> 21.11775 -3744.71055 2098.36807 19.26346 2702.52524 DYNA INTERN> 660.78940 929.91640 0.00000 382.36965 311.30328 DYNA EXTERN> -1846.13668 -3672.66835 0.00000 -2570.73178 0.00000 DYNA PRESS> 0.00000 -1801.68350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189100 UPDECI: Nonbond update at step 189120 UPDECI: Nonbond update at step 189140 UPDECI: Nonbond update at step 189160 UPDECI: Nonbond update at step 189180 DYNA> 189200 378.40000 -3764.34687 2056.51572 -5820.86259 301.40841 DYNA PROP> 21.02584 -3744.82766 2113.87147 19.51921 348.36278 DYNA INTERN> 640.55235 922.87953 0.00000 377.33243 309.22676 DYNA EXTERN> -1803.07056 -3698.99587 0.00000 -2568.78724 0.00000 DYNA PRESS> 0.00000 -232.24185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 189200 378.40000 -3764.34687 2056.51572 -5820.86259 301.40841 DYNA PROP> 21.02584 -3749.91312 2113.87147 14.43375 348.36278 DYNA INTERN> 640.55235 922.87953 0.00000 377.33243 309.22676 DYNA EXTERN> -1803.07056 -3698.99587 0.00000 -2568.78724 0.00000 DYNA PRESS> 0.00000 -232.24185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189200 UPDECI: Nonbond update at step 189220 UPDECI: Nonbond update at step 189240 UPDECI: Nonbond update at step 189260 UPDECI: Nonbond update at step 189280 DYNA> 189300 378.60000 -3763.09368 2027.15371 -5790.24739 297.10504 DYNA PROP> 21.01286 -3743.60987 2084.44382 19.48381 2596.63229 DYNA INTERN> 656.68111 955.36909 0.00000 376.66173 307.78487 DYNA EXTERN> -1821.05740 -3703.55663 0.00000 -2562.13018 0.00000 DYNA PRESS> 0.00000 -1731.08819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189300 UPDECI: Nonbond update at step 189320 UPDECI: Nonbond update at step 189340 UPDECI: Nonbond update at step 189360 UPDECI: Nonbond update at step 189380 DYNA> 189400 378.80000 -3763.03922 2050.83485 -5813.87407 300.57581 DYNA PROP> 20.81553 -3742.84143 2107.15396 20.19779 1529.88843 DYNA INTERN> 638.76578 940.57182 0.00000 372.39787 306.65332 DYNA EXTERN> -1807.77592 -3721.40373 0.00000 -2543.08320 0.00000 DYNA PRESS> 0.00000 -1019.92562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 189400 378.80000 -3763.03922 2050.83485 -5813.87407 300.57581 DYNA PROP> 20.81553 -3752.85999 2107.15396 10.17923 1529.88843 DYNA INTERN> 638.76578 940.57182 0.00000 372.39787 306.65332 DYNA EXTERN> -1807.77592 -3721.40373 0.00000 -2543.08320 0.00000 DYNA PRESS> 0.00000 -1019.92562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189400 UPDECI: Nonbond update at step 189420 UPDECI: Nonbond update at step 189440 UPDECI: Nonbond update at step 189460 UPDECI: Nonbond update at step 189480 DYNA> 189500 379.00000 -3761.28596 2033.85845 -5795.14441 298.08770 DYNA PROP> 21.28663 -3743.36708 2092.19302 17.91888 3217.06551 DYNA INTERN> 704.24820 938.83050 0.00000 367.91087 294.17577 DYNA EXTERN> -1825.12083 -3731.33652 0.00000 -2543.85240 0.00000 DYNA PRESS> 0.00000 -2144.71034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189500 UPDECI: Nonbond update at step 189520 UPDECI: Nonbond update at step 189540 UPDECI: Nonbond update at step 189560 UPDECI: Nonbond update at step 189580 DYNA> 189600 379.20000 -3763.05031 2060.24225 -5823.29256 301.95458 DYNA PROP> 20.93542 -3742.44628 2116.21167 20.60403 1443.59646 DYNA INTERN> 666.26711 926.59517 0.00000 396.68427 305.09435 DYNA EXTERN> -1837.63199 -3756.02399 0.00000 -2524.27749 0.00000 DYNA PRESS> 0.00000 -962.39764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 189600 379.20000 -3763.05031 2060.24225 -5823.29256 301.95458 DYNA PROP> 20.93542 -3742.32024 2116.21167 20.73007 1443.59646 DYNA INTERN> 666.26711 926.59517 0.00000 396.68427 305.09435 DYNA EXTERN> -1837.63199 -3756.02399 0.00000 -2524.27749 0.00000 DYNA PRESS> 0.00000 -962.39764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189600 UPDECI: Nonbond update at step 189620 UPDECI: Nonbond update at step 189640 UPDECI: Nonbond update at step 189660 UPDECI: Nonbond update at step 189680 DYNA> 189700 379.40000 -3760.54467 1992.56282 -5753.10749 292.03531 DYNA PROP> 21.41535 -3742.06341 2051.02138 18.48126 2975.59465 DYNA INTERN> 682.14754 996.49746 0.00000 389.25045 308.53765 DYNA EXTERN> -1869.08639 -3718.94654 0.00000 -2541.50765 0.00000 DYNA PRESS> 0.00000 -1983.72977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189700 UPDECI: Nonbond update at step 189720 UPDECI: Nonbond update at step 189740 UPDECI: Nonbond update at step 189760 UPDECI: Nonbond update at step 189780 DYNA> 189800 379.60000 -3761.03187 2022.61931 -5783.65118 296.44047 DYNA PROP> 21.18871 -3742.31597 2081.16864 18.71590 1789.70524 DYNA INTERN> 669.50213 951.35604 0.00000 399.05891 307.14578 DYNA EXTERN> -1860.92955 -3721.77341 0.00000 -2528.01108 0.00000 DYNA PRESS> 0.00000 -1193.13683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 189800 379.60000 -3761.03187 2022.61931 -5783.65118 296.44047 DYNA PROP> 21.18871 -3738.08749 2081.16864 22.94439 1789.70524 DYNA INTERN> 669.50213 951.35604 0.00000 399.05891 307.14578 DYNA EXTERN> -1860.92955 -3721.77341 0.00000 -2528.01108 0.00000 DYNA PRESS> 0.00000 -1193.13683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189800 UPDECI: Nonbond update at step 189820 UPDECI: Nonbond update at step 189840 UPDECI: Nonbond update at step 189860 UPDECI: Nonbond update at step 189880 DYNA> 189900 379.80000 -3761.99732 2033.75159 -5795.74892 298.07204 DYNA PROP> 21.09003 -3743.11019 2090.72425 18.88713 2354.92343 DYNA INTERN> 667.87870 956.80680 0.00000 383.55936 291.82035 DYNA EXTERN> -1851.46912 -3702.94463 0.00000 -2541.40038 0.00000 DYNA PRESS> 0.00000 -1569.94896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 189900 UPDECI: Nonbond update at step 189920 UPDECI: Nonbond update at step 189940 UPDECI: Nonbond update at step 189960 UPDECI: Nonbond update at step 189980 DYNA> 190000 380.00000 -3763.44030 2113.40916 -5876.84946 309.74687 DYNA PROP> 20.65852 -3741.76109 2168.27840 21.67921 1613.35456 DYNA INTERN> 643.33323 899.75705 0.00000 366.82202 285.01690 DYNA EXTERN> -1805.29277 -3722.14974 0.00000 -2544.33614 0.00000 DYNA PRESS> 0.00000 -1075.56971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 380.00000 -3762.28331 2043.68005 -5805.96337 299.52718 AVER PROP> 21.07490 -3743.15400 2101.06483 19.12931 2099.74223 AVER INTERN> 658.38029 942.74952 0.00000 386.60176 301.40645 AVER EXTERN> -1838.99173 -3707.96060 0.00000 -2548.14906 0.00000 AVER PRESS> 0.00000 -1399.82816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 380.00000 1.51065 26.66435 27.14382 3.90800 FLUC PROP> 0.23151 1.02164 26.02696 1.23101 716.70689 FLUC INTERN> 17.95554 21.06940 0.00000 14.09213 13.27517 FLUC EXTERN> 23.90133 25.50166 0.00000 15.89235 0.00000 FLUC PRESS> 0.00000 477.80460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.84893042E-03 2.84893042E-03 E AT STEP 0 : -3744.5799 -3744.5799 CORR. COEFFICIENT : 0.80499174 0.80499174 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 190000 380.00000 -3763.44030 2113.40916 -5876.84946 309.74687 DYNA PROP> 20.65852 -3741.86211 2168.27840 21.57819 1613.35456 DYNA INTERN> 643.33323 899.75705 0.00000 366.82202 285.01690 DYNA EXTERN> -1805.29277 -3722.14974 0.00000 -2544.33614 0.00000 DYNA PRESS> 0.00000 -1075.56971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190000 UPDECI: Nonbond update at step 190020 UPDECI: Nonbond update at step 190040 UPDECI: Nonbond update at step 190060 UPDECI: Nonbond update at step 190080 DYNA> 190100 380.20000 -3759.36314 2003.79731 -5763.16045 293.68186 DYNA PROP> 21.23365 -3741.49153 2061.95048 17.87162 1198.07489 DYNA INTERN> 649.33986 954.56227 0.00000 376.58051 311.37109 DYNA EXTERN> -1843.48177 -3672.41509 0.00000 -2539.11731 0.00000 DYNA PRESS> 0.00000 -798.71659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190100 UPDECI: Nonbond update at step 190120 UPDECI: Nonbond update at step 190140 UPDECI: Nonbond update at step 190160 UPDECI: Nonbond update at step 190180 DYNA> 190200 380.40000 -3762.72060 2059.27007 -5821.99067 301.81210 DYNA PROP> 20.69630 -3741.70564 2114.55399 21.01496 3527.01690 DYNA INTERN> 665.33615 908.12132 0.00000 424.21038 299.28616 DYNA EXTERN> -1872.68805 -3700.71102 0.00000 -2545.54561 0.00000 DYNA PRESS> 0.00000 -2351.34460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 190200 380.40000 -3762.72060 2059.27007 -5821.99067 301.81210 DYNA PROP> 20.69630 -3750.07509 2114.55399 12.64551 3527.01690 DYNA INTERN> 665.33615 908.12132 0.00000 424.21038 299.28616 DYNA EXTERN> -1872.68805 -3700.71102 0.00000 -2545.54561 0.00000 DYNA PRESS> 0.00000 -2351.34460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190200 UPDECI: Nonbond update at step 190220 UPDECI: Nonbond update at step 190240 UPDECI: Nonbond update at step 190260 UPDECI: Nonbond update at step 190280 DYNA> 190300 380.60000 -3759.59636 2024.14388 -5783.74024 296.66391 DYNA PROP> 21.19528 -3741.83905 2082.32508 17.75730 1420.29322 DYNA INTERN> 649.96624 960.09370 0.00000 414.15765 293.54269 DYNA EXTERN> -1850.70943 -3708.99951 0.00000 -2541.79157 0.00000 DYNA PRESS> 0.00000 -946.86215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190300 UPDECI: Nonbond update at step 190320 UPDECI: Nonbond update at step 190340 UPDECI: Nonbond update at step 190360 UPDECI: Nonbond update at step 190380 DYNA> 190400 380.80000 -3760.84356 2021.96189 -5782.80545 296.34411 DYNA PROP> 21.17447 -3742.33791 2080.11468 18.50564 3176.77740 DYNA INTERN> 684.31885 953.98637 0.00000 388.51072 291.84135 DYNA EXTERN> -1853.75187 -3688.58171 0.00000 -2559.12915 0.00000 DYNA PRESS> 0.00000 -2117.85160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 190400 380.80000 -3760.84356 2021.96189 -5782.80545 296.34411 DYNA PROP> 21.17447 -3746.08840 2080.11468 14.75516 3176.77740 DYNA INTERN> 684.31885 953.98637 0.00000 388.51072 291.84135 DYNA EXTERN> -1853.75187 -3688.58171 0.00000 -2559.12915 0.00000 DYNA PRESS> 0.00000 -2117.85160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190400 UPDECI: Nonbond update at step 190420 UPDECI: Nonbond update at step 190440 UPDECI: Nonbond update at step 190460 UPDECI: Nonbond update at step 190480 DYNA> 190500 381.00000 -3761.32314 2008.77385 -5770.09699 294.41124 DYNA PROP> 21.10246 -3742.21015 2066.96787 19.11299 2254.53803 DYNA INTERN> 655.74836 963.06158 0.00000 379.54453 301.98434 DYNA EXTERN> -1804.03973 -3708.68578 0.00000 -2557.71029 0.00000 DYNA PRESS> 0.00000 -1503.02535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190500 UPDECI: Nonbond update at step 190520 UPDECI: Nonbond update at step 190540 UPDECI: Nonbond update at step 190560 UPDECI: Nonbond update at step 190580 DYNA> 190600 381.20000 -3760.83409 2044.29509 -5805.12918 299.61733 DYNA PROP> 20.87617 -3740.57351 2100.67374 20.26058 2875.09226 DYNA INTERN> 678.42984 919.09216 0.00000 382.64092 300.76378 DYNA EXTERN> -1866.81170 -3676.33162 0.00000 -2542.91256 0.00000 DYNA PRESS> 0.00000 -1916.72817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 190600 381.20000 -3760.83409 2044.29509 -5805.12918 299.61733 DYNA PROP> 20.87617 -3735.22924 2100.67374 25.60485 2875.09226 DYNA INTERN> 678.42984 919.09216 0.00000 382.64092 300.76378 DYNA EXTERN> -1866.81170 -3676.33162 0.00000 -2542.91256 0.00000 DYNA PRESS> 0.00000 -1916.72817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190600 UPDECI: Nonbond update at step 190620 UPDECI: Nonbond update at step 190640 UPDECI: Nonbond update at step 190660 UPDECI: Nonbond update at step 190680 DYNA> 190700 381.40000 -3759.85203 2067.61299 -5827.46503 303.03486 DYNA PROP> 20.85274 -3740.90058 2124.42224 18.95146 1611.40754 DYNA INTERN> 651.37110 928.36885 0.00000 386.13330 311.11891 DYNA EXTERN> -1821.03868 -3743.15656 0.00000 -2540.26194 0.00000 DYNA PRESS> 0.00000 -1074.27169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190700 UPDECI: Nonbond update at step 190720 UPDECI: Nonbond update at step 190740 UPDECI: Nonbond update at step 190760 UPDECI: Nonbond update at step 190780 DYNA> 190800 381.60000 -3760.95001 2060.25035 -5821.20036 301.95577 DYNA PROP> 20.68863 -3740.91224 2115.76456 20.03777 3037.06446 DYNA INTERN> 672.19060 905.32780 0.00000 385.92621 291.46640 DYNA EXTERN> -1849.18499 -3687.64602 0.00000 -2539.28037 0.00000 DYNA PRESS> 0.00000 -2024.70964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 190800 381.60000 -3760.95001 2060.25035 -5821.20036 301.95577 DYNA PROP> 20.68863 -3738.00570 2115.76456 22.94431 3037.06446 DYNA INTERN> 672.19060 905.32780 0.00000 385.92621 291.46640 DYNA EXTERN> -1849.18499 -3687.64602 0.00000 -2539.28037 0.00000 DYNA PRESS> 0.00000 -2024.70964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190800 UPDECI: Nonbond update at step 190820 UPDECI: Nonbond update at step 190840 UPDECI: Nonbond update at step 190860 UPDECI: Nonbond update at step 190880 DYNA> 190900 381.80000 -3760.83061 2044.86710 -5805.69771 299.70116 DYNA PROP> 20.69986 -3741.37591 2100.58919 19.45470 1303.12985 DYNA INTERN> 657.09272 913.10851 0.00000 387.03651 307.68617 DYNA EXTERN> -1852.52991 -3660.65863 0.00000 -2557.43307 0.00000 DYNA PRESS> 0.00000 -868.75323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190900 UPDECI: Nonbond update at step 190920 UPDECI: Nonbond update at step 190940 UPDECI: Nonbond update at step 190960 UPDECI: Nonbond update at step 190980 DYNA> 191000 382.00000 -3760.51264 2055.41171 -5815.92435 301.24661 DYNA PROP> 20.83066 -3741.22321 2111.15217 19.28943 897.85408 DYNA INTERN> 630.27862 939.35977 0.00000 399.04306 284.28205 DYNA EXTERN> -1850.70189 -3658.47919 0.00000 -2559.70678 0.00000 DYNA PRESS> 0.00000 -598.56938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 382.00000 -3760.47728 2040.41614 -5800.89342 299.04882 AVER PROP> 20.97320 -3741.46317 2097.46933 19.01410 2074.94839 AVER INTERN> 657.84940 941.01462 0.00000 388.71432 300.42951 AVER EXTERN> -1841.77089 -3700.59423 0.00000 -2546.53614 0.00000 AVER PRESS> 0.00000 -1383.29892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 382.00000 1.28218 24.27517 24.95694 3.55783 FLUC PROP> 0.24644 0.47173 23.57718 1.27609 765.22695 FLUC INTERN> 18.43380 20.78615 0.00000 14.72886 11.73089 FLUC EXTERN> 19.21049 18.37547 0.00000 7.59555 0.00000 FLUC PRESS> 0.00000 510.15130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.46658874E-04 6.46658874E-04 E AT STEP 0 : -3741.7868 -3741.7868 CORR. COEFFICIENT : 0.39572352 0.39572352 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 191000 382.00000 -3760.51264 2055.41171 -5815.92435 301.24661 DYNA PROP> 20.83066 -3745.72824 2111.15217 14.78440 897.85408 DYNA INTERN> 630.27862 939.35977 0.00000 399.04306 284.28205 DYNA EXTERN> -1850.70189 -3658.47919 0.00000 -2559.70678 0.00000 DYNA PRESS> 0.00000 -598.56938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191000 UPDECI: Nonbond update at step 191020 UPDECI: Nonbond update at step 191040 UPDECI: Nonbond update at step 191060 UPDECI: Nonbond update at step 191080 DYNA> 191100 382.20000 -3759.45167 2022.47355 -5781.92522 296.41910 DYNA PROP> 20.75468 -3739.85295 2079.04485 19.59872 3058.31822 DYNA INTERN> 643.88082 976.66073 0.00000 398.98887 276.69063 DYNA EXTERN> -1846.26169 -3680.01876 0.00000 -2551.86582 0.00000 DYNA PRESS> 0.00000 -2038.87881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191100 UPDECI: Nonbond update at step 191120 UPDECI: Nonbond update at step 191140 UPDECI: Nonbond update at step 191160 UPDECI: Nonbond update at step 191180 DYNA> 191200 382.40000 -3760.38493 2054.08208 -5814.46701 301.05173 DYNA PROP> 20.67988 -3740.16517 2109.92930 20.21976 1534.22913 DYNA INTERN> 635.26566 939.12906 0.00000 402.31232 302.08224 DYNA EXTERN> -1845.69433 -3697.17104 0.00000 -2550.39091 0.00000 DYNA PRESS> 0.00000 -1022.81942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 191200 382.40000 -3760.38493 2054.08208 -5814.46701 301.05173 DYNA PROP> 20.67988 -3749.70184 2109.92930 10.68309 1534.22913 DYNA INTERN> 635.26566 939.12906 0.00000 402.31232 302.08224 DYNA EXTERN> -1845.69433 -3697.17104 0.00000 -2550.39091 0.00000 DYNA PRESS> 0.00000 -1022.81942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191200 UPDECI: Nonbond update at step 191220 UPDECI: Nonbond update at step 191240 UPDECI: Nonbond update at step 191260 UPDECI: Nonbond update at step 191280 DYNA> 191300 382.60000 -3759.00088 2054.53934 -5813.54021 301.11875 DYNA PROP> 20.67147 -3739.05729 2111.11133 19.94359 2206.88892 DYNA INTERN> 619.75706 949.45251 0.00000 417.41546 305.28745 DYNA EXTERN> -1849.45212 -3714.56491 0.00000 -2541.43568 0.00000 DYNA PRESS> 0.00000 -1471.25928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191300 UPDECI: Nonbond update at step 191320 UPDECI: Nonbond update at step 191340 UPDECI: Nonbond update at step 191360 UPDECI: Nonbond update at step 191380 DYNA> 191400 382.80000 -3758.61557 2080.78879 -5839.40436 304.96594 DYNA PROP> 21.12152 -3739.73165 2138.91732 18.88392 2269.75998 DYNA INTERN> 674.98162 926.14927 0.00000 374.09543 283.17650 DYNA EXTERN> -1859.33047 -3702.44735 0.00000 -2536.02937 0.00000 DYNA PRESS> 0.00000 -1513.17332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 191400 382.80000 -3758.61557 2080.78879 -5839.40436 304.96594 DYNA PROP> 21.12152 -3732.32226 2138.91732 26.29331 2269.75998 DYNA INTERN> 674.98162 926.14927 0.00000 374.09543 283.17650 DYNA EXTERN> -1859.33047 -3702.44735 0.00000 -2536.02937 0.00000 DYNA PRESS> 0.00000 -1513.17332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191400 UPDECI: Nonbond update at step 191420 UPDECI: Nonbond update at step 191440 UPDECI: Nonbond update at step 191460 UPDECI: Nonbond update at step 191480 DYNA> 191500 383.00000 -3760.09121 2026.16781 -5786.25902 296.96054 DYNA PROP> 21.23565 -3740.97806 2084.76472 19.11315 2068.87164 DYNA INTERN> 673.40032 949.34509 0.00000 383.71771 287.85510 DYNA EXTERN> -1868.56284 -3657.21142 0.00000 -2554.80297 0.00000 DYNA PRESS> 0.00000 -1379.24776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191500 UPDECI: Nonbond update at step 191520 UPDECI: Nonbond update at step 191540 UPDECI: Nonbond update at step 191560 UPDECI: Nonbond update at step 191580 DYNA> 191600 383.20000 -3758.61766 2048.33352 -5806.95118 300.20921 DYNA PROP> 21.38698 -3741.07929 2108.23569 17.53837 1977.77174 DYNA INTERN> 664.20341 962.44302 0.00000 400.83015 302.86161 DYNA EXTERN> -1871.04229 -3719.62396 0.00000 -2546.62312 0.00000 DYNA PRESS> 0.00000 -1318.51450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 191600 383.20000 -3758.61766 2048.33352 -5806.95118 300.20921 DYNA PROP> 21.38698 -3735.73022 2108.23569 22.88744 1977.77174 DYNA INTERN> 664.20341 962.44302 0.00000 400.83015 302.86161 DYNA EXTERN> -1871.04229 -3719.62396 0.00000 -2546.62312 0.00000 DYNA PRESS> 0.00000 -1318.51450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191600 UPDECI: Nonbond update at step 191620 UPDECI: Nonbond update at step 191640 UPDECI: Nonbond update at step 191660 UPDECI: Nonbond update at step 191680 DYNA> 191700 383.40000 -3759.23880 2027.91546 -5787.15426 297.21668 DYNA PROP> 21.04958 -3740.57428 2086.36274 18.66452 1690.39273 DYNA INTERN> 650.17037 966.14203 0.00000 383.93092 287.20877 DYNA EXTERN> -1848.76207 -3673.51554 0.00000 -2552.32874 0.00000 DYNA PRESS> 0.00000 -1126.92848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191700 UPDECI: Nonbond update at step 191720 UPDECI: Nonbond update at step 191740 UPDECI: Nonbond update at step 191760 UPDECI: Nonbond update at step 191780 DYNA> 191800 383.60000 -3759.68457 2021.58140 -5781.26598 296.28835 DYNA PROP> 21.23149 -3740.30431 2080.15207 19.38026 1353.85433 DYNA INTERN> 655.67923 939.94859 0.00000 391.21783 334.45121 DYNA EXTERN> -1863.66938 -3670.78840 0.00000 -2568.10506 0.00000 DYNA PRESS> 0.00000 -902.56955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 191800 383.60000 -3759.68457 2021.58140 -5781.26598 296.28835 DYNA PROP> 21.23149 -3737.46963 2080.15207 22.21495 1353.85433 DYNA INTERN> 655.67923 939.94859 0.00000 391.21783 334.45121 DYNA EXTERN> -1863.66938 -3670.78840 0.00000 -2568.10506 0.00000 DYNA PRESS> 0.00000 -902.56955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191800 UPDECI: Nonbond update at step 191820 UPDECI: Nonbond update at step 191840 UPDECI: Nonbond update at step 191860 UPDECI: Nonbond update at step 191880 DYNA> 191900 383.80000 -3760.33267 2064.03842 -5824.37109 302.51096 DYNA PROP> 21.20350 -3740.26557 2121.48328 20.06710 2613.34146 DYNA INTERN> 659.58990 924.50687 0.00000 375.61054 306.70720 DYNA EXTERN> -1824.45433 -3705.25206 0.00000 -2561.07919 0.00000 DYNA PRESS> 0.00000 -1742.22764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 191900 UPDECI: Nonbond update at step 191920 UPDECI: Nonbond update at step 191940 UPDECI: Nonbond update at step 191960 UPDECI: Nonbond update at step 191980 DYNA> 192000 384.00000 -3758.43940 2050.06140 -5808.50081 300.46245 DYNA PROP> 21.36901 -3739.62345 2108.89978 18.81596 1145.12212 DYNA INTERN> 670.69207 921.17513 0.00000 391.74249 320.96963 DYNA EXTERN> -1814.89276 -3756.09634 0.00000 -2542.09102 0.00000 DYNA PRESS> 0.00000 -763.41475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 384.00000 -3759.52455 2042.33334 -5801.85789 299.32981 AVER PROP> 21.07492 -3740.26585 2100.10724 19.25870 2148.70598 AVER INTERN> 656.97517 945.89697 0.00000 389.48603 302.04204 AVER EXTERN> -1854.02514 -3690.62235 0.00000 -2551.61061 0.00000 AVER PRESS> 0.00000 -1432.47065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 384.00000 1.24722 24.65185 25.37424 3.61304 FLUC PROP> 0.23090 0.56313 24.05880 1.19081 695.53973 FLUC INTERN> 17.39077 22.22443 0.00000 13.32549 12.60544 FLUC EXTERN> 15.73266 19.15857 0.00000 8.38101 0.00000 FLUC PRESS> 0.00000 463.69315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.58762495E-04 -4.58762495E-04 E AT STEP 0 : -3740.0362 -3740.0362 CORR. COEFFICIENT : -0.23517225 -0.23517225 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 192000 384.00000 -3758.43940 2050.06140 -5808.50081 300.46245 DYNA PROP> 21.36901 -3735.26156 2108.89978 23.17784 1145.12212 DYNA INTERN> 670.69207 921.17513 0.00000 391.74249 320.96963 DYNA EXTERN> -1814.89276 -3756.09634 0.00000 -2542.09102 0.00000 DYNA PRESS> 0.00000 -763.41475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192000 UPDECI: Nonbond update at step 192020 UPDECI: Nonbond update at step 192040 UPDECI: Nonbond update at step 192060 UPDECI: Nonbond update at step 192080 DYNA> 192100 384.20000 -3757.32904 2021.90592 -5779.23497 296.33591 DYNA PROP> 21.31923 -3739.17909 2080.96772 18.14995 1195.28163 DYNA INTERN> 660.34222 932.89684 0.00000 406.50984 294.24740 DYNA EXTERN> -1837.59074 -3686.26979 0.00000 -2549.37073 0.00000 DYNA PRESS> 0.00000 -796.85442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192100 UPDECI: Nonbond update at step 192120 UPDECI: Nonbond update at step 192140 UPDECI: Nonbond update at step 192160 UPDECI: Nonbond update at step 192180 DYNA> 192200 384.40000 -3757.58174 2068.49020 -5826.07194 303.16342 DYNA PROP> 21.08037 -3738.29414 2126.76382 19.28760 2235.21223 DYNA INTERN> 632.96549 976.96153 0.00000 380.89536 312.15613 DYNA EXTERN> -1895.50021 -3692.45786 0.00000 -2541.09237 0.00000 DYNA PRESS> 0.00000 -1490.14149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 192200 384.40000 -3757.58174 2068.49020 -5826.07194 303.16342 DYNA PROP> 21.08037 -3736.38168 2126.76382 21.20006 2235.21223 DYNA INTERN> 632.96549 976.96153 0.00000 380.89536 312.15613 DYNA EXTERN> -1895.50021 -3692.45786 0.00000 -2541.09237 0.00000 DYNA PRESS> 0.00000 -1490.14149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192200 UPDECI: Nonbond update at step 192220 UPDECI: Nonbond update at step 192240 UPDECI: Nonbond update at step 192260 UPDECI: Nonbond update at step 192280 DYNA> 192300 384.60000 -3757.66797 2031.14977 -5788.81775 297.69071 DYNA PROP> 21.23348 -3737.81037 2089.20847 19.85761 2588.20107 DYNA INTERN> 676.38087 953.16576 0.00000 380.32862 299.00535 DYNA EXTERN> -1876.82479 -3690.69775 0.00000 -2530.17580 0.00000 DYNA PRESS> 0.00000 -1725.46738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192300 UPDECI: Nonbond update at step 192320 UPDECI: Nonbond update at step 192340 UPDECI: Nonbond update at step 192360 UPDECI: Nonbond update at step 192380 DYNA> 192400 384.80000 -3758.70735 2057.47362 -5816.18097 301.54881 DYNA PROP> 21.08983 -3738.23536 2114.34946 20.47199 865.03276 DYNA INTERN> 650.97001 936.58145 0.00000 410.29310 305.13432 DYNA EXTERN> -1871.87823 -3715.70425 0.00000 -2531.57736 0.00000 DYNA PRESS> 0.00000 -576.68851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 192400 384.80000 -3758.70735 2057.47362 -5816.18097 301.54881 DYNA PROP> 21.08983 -3739.88626 2114.34946 18.82108 865.03276 DYNA INTERN> 650.97001 936.58145 0.00000 410.29310 305.13432 DYNA EXTERN> -1871.87823 -3715.70425 0.00000 -2531.57736 0.00000 DYNA PRESS> 0.00000 -576.68851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192400 UPDECI: Nonbond update at step 192420 UPDECI: Nonbond update at step 192440 UPDECI: Nonbond update at step 192460 UPDECI: Nonbond update at step 192480 DYNA> 192500 385.00000 -3759.36387 2073.39983 -5832.76370 303.88299 DYNA PROP> 20.91031 -3738.24314 2130.34787 21.12073 2035.12536 DYNA INTERN> 631.30336 963.47551 0.00000 397.83638 302.65851 DYNA EXTERN> -1875.17025 -3709.60200 0.00000 -2543.26520 0.00000 DYNA PRESS> 0.00000 -1356.75024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192500 UPDECI: Nonbond update at step 192520 UPDECI: Nonbond update at step 192540 UPDECI: Nonbond update at step 192560 UPDECI: Nonbond update at step 192580 DYNA> 192600 385.20000 -3756.84267 2039.84488 -5796.68755 298.96509 DYNA PROP> 21.45887 -3738.71812 2100.12230 18.12455 2341.16970 DYNA INTERN> 648.67764 958.55370 0.00000 377.29800 319.92878 DYNA EXTERN> -1836.35083 -3724.67943 0.00000 -2540.11540 0.00000 DYNA PRESS> 0.00000 -1560.77980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 192600 385.20000 -3756.84267 2039.84488 -5796.68755 298.96509 DYNA PROP> 21.45887 -3729.27973 2100.12230 27.56294 2341.16970 DYNA INTERN> 648.67764 958.55370 0.00000 377.29800 319.92878 DYNA EXTERN> -1836.35083 -3724.67943 0.00000 -2540.11540 0.00000 DYNA PRESS> 0.00000 -1560.77980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192600 UPDECI: Nonbond update at step 192620 UPDECI: Nonbond update at step 192640 UPDECI: Nonbond update at step 192660 UPDECI: Nonbond update at step 192680 DYNA> 192700 385.40000 -3757.00706 2046.03824 -5803.04531 299.87281 DYNA PROP> 21.28088 -3738.20326 2105.10052 18.80381 1500.56898 DYNA INTERN> 669.20513 934.78864 0.00000 391.07692 307.40460 DYNA EXTERN> -1849.37401 -3711.17266 0.00000 -2544.97394 0.00000 DYNA PRESS> 0.00000 -1000.37932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192700 UPDECI: Nonbond update at step 192720 UPDECI: Nonbond update at step 192740 UPDECI: Nonbond update at step 192760 UPDECI: Nonbond update at step 192780 DYNA> 192800 385.60000 -3757.77123 2024.98065 -5782.75188 296.78655 DYNA PROP> 21.49414 -3739.48449 2084.95337 18.28674 2145.38352 DYNA INTERN> 674.29941 960.78297 0.00000 375.20568 304.23642 DYNA EXTERN> -1850.05309 -3690.13538 0.00000 -2557.08792 0.00000 DYNA PRESS> 0.00000 -1430.25568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 192800 385.60000 -3757.77123 2024.98065 -5782.75188 296.78655 DYNA PROP> 21.49414 -3730.49012 2084.95337 27.28111 2145.38352 DYNA INTERN> 674.29941 960.78297 0.00000 375.20568 304.23642 DYNA EXTERN> -1850.05309 -3690.13538 0.00000 -2557.08792 0.00000 DYNA PRESS> 0.00000 -1430.25568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192800 UPDECI: Nonbond update at step 192820 UPDECI: Nonbond update at step 192840 UPDECI: Nonbond update at step 192860 UPDECI: Nonbond update at step 192880 DYNA> 192900 385.80000 -3757.99272 2048.54412 -5806.53684 300.24007 DYNA PROP> 21.36975 -3739.47665 2107.89350 18.51606 2054.90569 DYNA INTERN> 666.55498 944.44369 0.00000 352.91376 297.69432 DYNA EXTERN> -1826.62811 -3681.33631 0.00000 -2560.17916 0.00000 DYNA PRESS> 0.00000 -1369.93713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 192900 UPDECI: Nonbond update at step 192920 UPDECI: Nonbond update at step 192940 UPDECI: Nonbond update at step 192960 UPDECI: Nonbond update at step 192980 DYNA> 193000 386.00000 -3758.09010 2033.54875 -5791.63885 298.04231 DYNA PROP> 21.24274 -3738.85877 2092.08472 19.23133 2951.16104 DYNA INTERN> 664.00089 967.90058 0.00000 391.08949 307.22979 DYNA EXTERN> -1866.79201 -3689.04239 0.00000 -2566.02519 0.00000 DYNA PRESS> 0.00000 -1967.44069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 386.00000 -3758.12957 2044.99666 -5803.12623 299.72015 AVER PROP> 21.19751 -3738.66294 2103.39560 19.46663 2059.70915 AVER INTERN> 662.09586 943.30984 0.00000 382.32504 303.72490 AVER EXTERN> -1851.37394 -3698.57296 0.00000 -2544.63496 0.00000 AVER PRESS> 0.00000 -1373.13944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 386.00000 1.27613 23.61313 24.34714 3.46080 FLUC PROP> 0.23954 0.56476 22.92259 1.26067 664.85168 FLUC INTERN> 18.04142 20.23377 0.00000 13.29965 11.43899 FLUC EXTERN> 24.40487 15.48737 0.00000 10.53697 0.00000 FLUC PRESS> 0.00000 443.23445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.48089549E-04 -5.48089549E-04 E AT STEP 0 : -3738.3886 -3738.3886 CORR. COEFFICIENT : -0.28015447 -0.28015447 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 193000 386.00000 -3758.09010 2033.54875 -5791.63885 298.04231 DYNA PROP> 21.24274 -3734.01938 2092.08472 24.07072 2951.16104 DYNA INTERN> 664.00089 967.90058 0.00000 391.08949 307.22979 DYNA EXTERN> -1866.79201 -3689.04239 0.00000 -2566.02519 0.00000 DYNA PRESS> 0.00000 -1967.44069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193000 UPDECI: Nonbond update at step 193020 UPDECI: Nonbond update at step 193040 UPDECI: Nonbond update at step 193060 UPDECI: Nonbond update at step 193080 DYNA> 193100 386.20000 -3759.10918 2048.40164 -5807.51083 300.21919 DYNA PROP> 21.32077 -3739.25874 2107.21431 19.85045 1368.76138 DYNA INTERN> 663.41136 934.36266 0.00000 380.30398 280.88397 DYNA EXTERN> -1782.79387 -3731.07424 0.00000 -2552.60470 0.00000 DYNA PRESS> 0.00000 -912.50759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193100 UPDECI: Nonbond update at step 193120 UPDECI: Nonbond update at step 193140 UPDECI: Nonbond update at step 193160 UPDECI: Nonbond update at step 193180 DYNA> 193200 386.40000 -3760.91505 2079.28629 -5840.20134 304.74573 DYNA PROP> 20.92025 -3739.12814 2136.24649 21.78690 1912.66924 DYNA INTERN> 667.42753 952.88215 0.00000 389.59775 276.80326 DYNA EXTERN> -1843.09245 -3707.76439 0.00000 -2576.05519 0.00000 DYNA PRESS> 0.00000 -1275.11283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 193200 386.40000 -3760.91505 2079.28629 -5840.20134 304.74573 DYNA PROP> 20.92025 -3741.49790 2136.24649 19.41715 1912.66924 DYNA INTERN> 667.42753 952.88215 0.00000 389.59775 276.80326 DYNA EXTERN> -1843.09245 -3707.76439 0.00000 -2576.05519 0.00000 DYNA PRESS> 0.00000 -1275.11283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193200 UPDECI: Nonbond update at step 193220 UPDECI: Nonbond update at step 193240 UPDECI: Nonbond update at step 193260 UPDECI: Nonbond update at step 193280 DYNA> 193300 386.60000 -3757.82409 2051.80053 -5809.62462 300.71734 DYNA PROP> 21.52150 -3739.56650 2112.06150 18.25759 2324.13079 DYNA INTERN> 677.11271 928.50399 0.00000 378.83771 316.85115 DYNA EXTERN> -1829.47929 -3710.88405 0.00000 -2570.56683 0.00000 DYNA PRESS> 0.00000 -1549.42053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193300 UPDECI: Nonbond update at step 193320 UPDECI: Nonbond update at step 193340 UPDECI: Nonbond update at step 193360 UPDECI: Nonbond update at step 193380 DYNA> 193400 386.80000 -3760.45099 2036.05437 -5796.50536 298.40954 DYNA PROP> 21.15947 -3739.70795 2094.24805 20.74304 2930.59766 DYNA INTERN> 664.95406 928.28849 0.00000 387.54442 294.36191 DYNA EXTERN> -1820.31657 -3676.62186 0.00000 -2574.71582 0.00000 DYNA PRESS> 0.00000 -1953.73178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 193400 386.80000 -3760.45099 2036.05437 -5796.50536 298.40954 DYNA PROP> 21.15947 -3740.24043 2094.24805 20.21056 2930.59766 DYNA INTERN> 664.95406 928.28849 0.00000 387.54442 294.36191 DYNA EXTERN> -1820.31657 -3676.62186 0.00000 -2574.71582 0.00000 DYNA PRESS> 0.00000 -1953.73178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193400 UPDECI: Nonbond update at step 193420 UPDECI: Nonbond update at step 193440 UPDECI: Nonbond update at step 193460 UPDECI: Nonbond update at step 193480 DYNA> 193500 387.00000 -3758.39825 2025.71645 -5784.11470 296.89439 DYNA PROP> 21.31928 -3738.77798 2084.40475 19.62027 2930.79152 DYNA INTERN> 680.99577 926.49094 0.00000 369.99246 307.31519 DYNA EXTERN> -1821.19340 -3687.39680 0.00000 -2560.31885 0.00000 DYNA PRESS> 0.00000 -1953.86101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193500 UPDECI: Nonbond update at step 193520 UPDECI: Nonbond update at step 193540 UPDECI: Nonbond update at step 193560 UPDECI: Nonbond update at step 193580 DYNA> 193600 387.20000 -3759.36323 2089.81154 -5849.17477 306.28834 DYNA PROP> 21.19112 -3738.42502 2147.72198 20.93822 1717.28572 DYNA INTERN> 648.41280 946.99262 0.00000 363.09571 312.72168 DYNA EXTERN> -1855.27079 -3713.42320 0.00000 -2551.70359 0.00000 DYNA PRESS> 0.00000 -1144.85714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 193600 387.20000 -3759.36323 2089.81154 -5849.17477 306.28834 DYNA PROP> 21.19112 -3738.48915 2147.72198 20.87408 1717.28572 DYNA INTERN> 648.41280 946.99262 0.00000 363.09571 312.72168 DYNA EXTERN> -1855.27079 -3713.42320 0.00000 -2551.70359 0.00000 DYNA PRESS> 0.00000 -1144.85714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193600 UPDECI: Nonbond update at step 193620 UPDECI: Nonbond update at step 193640 UPDECI: Nonbond update at step 193660 UPDECI: Nonbond update at step 193680 DYNA> 193700 387.40000 -3757.17889 2049.29427 -5806.47316 300.35002 DYNA PROP> 21.52020 -3738.09923 2108.55917 19.07965 1667.21814 DYNA INTERN> 680.34908 935.77404 0.00000 382.20912 311.84460 DYNA EXTERN> -1861.83958 -3719.93817 0.00000 -2534.87225 0.00000 DYNA PRESS> 0.00000 -1111.47876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193700 UPDECI: Nonbond update at step 193720 UPDECI: Nonbond update at step 193740 UPDECI: Nonbond update at step 193760 UPDECI: Nonbond update at step 193780 DYNA> 193800 387.60000 -3757.03356 2019.82126 -5776.85482 296.03038 DYNA PROP> 21.59944 -3737.12081 2078.75370 19.91275 3352.09454 DYNA INTERN> 705.53460 934.73526 0.00000 388.15055 299.35659 DYNA EXTERN> -1834.02808 -3742.40505 0.00000 -2528.19869 0.00000 DYNA PRESS> 0.00000 -2234.72969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 193800 387.60000 -3757.03356 2019.82126 -5776.85482 296.03038 DYNA PROP> 21.59944 -3727.53185 2078.75370 29.50170 3352.09454 DYNA INTERN> 705.53460 934.73526 0.00000 388.15055 299.35659 DYNA EXTERN> -1834.02808 -3742.40505 0.00000 -2528.19869 0.00000 DYNA PRESS> 0.00000 -2234.72969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193800 UPDECI: Nonbond update at step 193820 UPDECI: Nonbond update at step 193840 UPDECI: Nonbond update at step 193860 UPDECI: Nonbond update at step 193880 DYNA> 193900 387.80000 -3757.04180 2045.54204 -5802.58384 299.80008 DYNA PROP> 21.21557 -3737.22346 2104.14533 19.81835 1201.42899 DYNA INTERN> 650.24156 961.41691 0.00000 406.44957 310.15299 DYNA EXTERN> -1878.85189 -3731.53754 0.00000 -2520.45545 0.00000 DYNA PRESS> 0.00000 -800.95266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 193900 UPDECI: Nonbond update at step 193920 UPDECI: Nonbond update at step 193940 UPDECI: Nonbond update at step 193960 UPDECI: Nonbond update at step 193980 DYNA> 194000 388.00000 -3757.42181 2043.32151 -5800.74332 299.47463 DYNA PROP> 21.42757 -3737.70108 2102.15502 19.72073 1590.10172 DYNA INTERN> 664.65731 948.08396 0.00000 413.90005 298.24732 DYNA EXTERN> -1871.15631 -3720.42120 0.00000 -2534.05444 0.00000 DYNA PRESS> 0.00000 -1060.06781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 388.00000 -3758.15007 2040.72875 -5798.87882 299.09463 AVER PROP> 21.34651 -3738.52912 2099.59659 19.62095 2107.22793 AVER INTERN> 671.62539 942.26520 0.00000 383.67224 296.47865 AVER EXTERN> -1830.84145 -3710.23689 0.00000 -2551.84196 0.00000 AVER PRESS> 0.00000 -1404.81862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 388.00000 1.39634 24.80817 25.37753 3.63595 FLUC PROP> 0.22290 0.82313 24.15700 1.22118 748.18591 FLUC INTERN> 16.73383 21.24884 0.00000 12.01113 12.78706 FLUC EXTERN> 28.87235 21.71055 0.00000 18.27964 0.00000 FLUC PRESS> 0.00000 498.79061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.45808247E-03 2.45808247E-03 E AT STEP 0 : -3739.7594 -3739.7594 CORR. COEFFICIENT : 0.86205735 0.86205735 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 194000 388.00000 -3757.42181 2043.32151 -5800.74332 299.47463 DYNA PROP> 21.42757 -3737.28387 2102.15502 20.13794 1590.10172 DYNA INTERN> 664.65731 948.08396 0.00000 413.90005 298.24732 DYNA EXTERN> -1871.15631 -3720.42120 0.00000 -2534.05444 0.00000 DYNA PRESS> 0.00000 -1060.06781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194000 UPDECI: Nonbond update at step 194020 UPDECI: Nonbond update at step 194040 UPDECI: Nonbond update at step 194060 UPDECI: Nonbond update at step 194080 DYNA> 194100 388.20000 -3757.57656 2067.72898 -5825.30554 303.05186 DYNA PROP> 21.32805 -3737.75585 2126.73723 19.82071 2648.51406 DYNA INTERN> 670.72380 930.31620 0.00000 379.80005 309.73226 DYNA EXTERN> -1874.60264 -3697.14984 0.00000 -2544.12537 0.00000 DYNA PRESS> 0.00000 -1765.67604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194100 UPDECI: Nonbond update at step 194120 UPDECI: Nonbond update at step 194140 UPDECI: Nonbond update at step 194160 UPDECI: Nonbond update at step 194180 DYNA> 194200 388.40000 -3757.04276 2020.76742 -5777.81018 296.16905 DYNA PROP> 21.40875 -3737.13589 2079.59686 19.90686 593.02969 DYNA INTERN> 643.89605 950.91838 0.00000 383.65022 299.99825 DYNA EXTERN> -1817.51514 -3704.98416 0.00000 -2533.77377 0.00000 DYNA PRESS> 0.00000 -395.35313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 194200 388.40000 -3757.04276 2020.76742 -5777.81018 296.16905 DYNA PROP> 21.40875 -3739.75286 2079.59686 17.28989 593.02969 DYNA INTERN> 643.89605 950.91838 0.00000 383.65022 299.99825 DYNA EXTERN> -1817.51514 -3704.98416 0.00000 -2533.77377 0.00000 DYNA PRESS> 0.00000 -395.35313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194200 UPDECI: Nonbond update at step 194220 UPDECI: Nonbond update at step 194240 UPDECI: Nonbond update at step 194260 UPDECI: Nonbond update at step 194280 DYNA> 194300 388.60000 -3757.78559 2064.95024 -5822.73583 302.64460 DYNA PROP> 21.41848 -3737.41225 2123.73274 20.37334 2761.59725 DYNA INTERN> 669.23439 961.34979 0.00000 365.35469 287.60101 DYNA EXTERN> -1857.48031 -3699.85449 0.00000 -2548.94092 0.00000 DYNA PRESS> 0.00000 -1841.06483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194300 UPDECI: Nonbond update at step 194320 UPDECI: Nonbond update at step 194340 UPDECI: Nonbond update at step 194360 UPDECI: Nonbond update at step 194380 DYNA> 194400 388.80000 -3756.46980 2045.52816 -5801.99796 299.79805 DYNA PROP> 21.55663 -3737.90354 2104.72082 18.56626 538.98753 DYNA INTERN> 670.86048 911.96956 0.00000 370.76218 305.47951 DYNA EXTERN> -1847.61105 -3664.45151 0.00000 -2549.00713 0.00000 DYNA PRESS> 0.00000 -359.32502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 194400 388.80000 -3756.46980 2045.52816 -5801.99796 299.79805 DYNA PROP> 21.55663 -3732.76365 2104.72082 23.70615 538.98753 DYNA INTERN> 670.86048 911.96956 0.00000 370.76218 305.47951 DYNA EXTERN> -1847.61105 -3664.45151 0.00000 -2549.00713 0.00000 DYNA PRESS> 0.00000 -359.32502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194400 UPDECI: Nonbond update at step 194420 UPDECI: Nonbond update at step 194440 UPDECI: Nonbond update at step 194460 UPDECI: Nonbond update at step 194480 DYNA> 194500 389.00000 -3757.27793 2041.52546 -5798.80339 299.21140 DYNA PROP> 21.25979 -3737.22426 2099.45854 20.05367 1788.63691 DYNA INTERN> 686.08630 926.66319 0.00000 382.45456 306.62615 DYNA EXTERN> -1842.31297 -3714.42361 0.00000 -2543.89702 0.00000 DYNA PRESS> 0.00000 -1192.42460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194500 UPDECI: Nonbond update at step 194520 UPDECI: Nonbond update at step 194540 UPDECI: Nonbond update at step 194560 UPDECI: Nonbond update at step 194580 DYNA> 194600 389.20000 -3757.00670 2053.26649 -5810.27319 300.93220 DYNA PROP> 21.33409 -3737.45363 2111.62144 19.55307 3584.62357 DYNA INTERN> 669.18309 946.70789 0.00000 376.12801 273.58462 DYNA EXTERN> -1830.91513 -3697.73585 0.00000 -2547.22583 0.00000 DYNA PRESS> 0.00000 -2389.74905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 194600 389.20000 -3757.00670 2053.26649 -5810.27319 300.93220 DYNA PROP> 21.33409 -3734.03726 2111.62144 22.96944 3584.62357 DYNA INTERN> 669.18309 946.70789 0.00000 376.12801 273.58462 DYNA EXTERN> -1830.91513 -3697.73585 0.00000 -2547.22583 0.00000 DYNA PRESS> 0.00000 -2389.74905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194600 UPDECI: Nonbond update at step 194620 UPDECI: Nonbond update at step 194640 UPDECI: Nonbond update at step 194660 UPDECI: Nonbond update at step 194680 DYNA> 194700 389.40000 -3759.69196 2063.95485 -5823.64680 302.49871 DYNA PROP> 21.07378 -3737.93137 2120.68239 21.76058 1189.81776 DYNA INTERN> 644.93608 934.83033 0.00000 374.61044 276.53081 DYNA EXTERN> -1797.01672 -3692.80944 0.00000 -2564.72830 0.00000 DYNA PRESS> 0.00000 -793.21184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194700 UPDECI: Nonbond update at step 194720 UPDECI: Nonbond update at step 194740 UPDECI: Nonbond update at step 194760 UPDECI: Nonbond update at step 194780 DYNA> 194800 389.60000 -3757.31666 2032.74979 -5790.06645 297.92522 DYNA PROP> 21.23125 -3737.82832 2091.12839 19.48834 2034.09304 DYNA INTERN> 668.56372 939.96455 0.00000 362.59220 327.73452 DYNA EXTERN> -1825.74627 -3688.93662 0.00000 -2574.23856 0.00000 DYNA PRESS> 0.00000 -1356.06203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 194800 389.60000 -3757.31666 2032.74979 -5790.06645 297.92522 DYNA PROP> 21.23125 -3742.66841 2091.12839 14.64825 2034.09304 DYNA INTERN> 668.56372 939.96455 0.00000 362.59220 327.73452 DYNA EXTERN> -1825.74627 -3688.93662 0.00000 -2574.23856 0.00000 DYNA PRESS> 0.00000 -1356.06203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194800 UPDECI: Nonbond update at step 194820 UPDECI: Nonbond update at step 194840 UPDECI: Nonbond update at step 194860 UPDECI: Nonbond update at step 194880 DYNA> 194900 389.80000 -3757.26150 2004.09655 -5761.35805 293.72572 DYNA PROP> 21.17273 -3737.03022 2061.58174 20.23128 2367.02940 DYNA INTERN> 672.20275 969.36234 0.00000 354.08778 303.86653 DYNA EXTERN> -1822.27208 -3666.94593 0.00000 -2571.65944 0.00000 DYNA PRESS> 0.00000 -1578.01960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 194900 UPDECI: Nonbond update at step 194920 UPDECI: Nonbond update at step 194940 UPDECI: Nonbond update at step 194960 UPDECI: Nonbond update at step 194980 DYNA> 195000 390.00000 -3756.80694 2052.48930 -5809.29624 300.81829 DYNA PROP> 21.27468 -3737.90562 2111.21255 18.90131 1822.47811 DYNA INTERN> 660.81717 936.43993 0.00000 385.12531 291.52557 DYNA EXTERN> -1835.02813 -3673.30720 0.00000 -2574.86889 0.00000 DYNA PRESS> 0.00000 -1214.98541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 390.00000 -3757.08132 2039.67530 -5796.75662 298.94024 AVER PROP> 21.36851 -3737.51142 2098.39598 19.56990 2086.14970 AVER INTERN> 667.79653 940.30292 0.00000 377.18060 302.18559 AVER EXTERN> -1845.52659 -3685.30863 0.00000 -2553.38703 0.00000 AVER PRESS> 0.00000 -1390.76647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 390.00000 1.18545 25.57319 26.33950 3.74807 FLUC PROP> 0.22700 0.37021 24.93509 1.23563 836.26618 FLUC INTERN> 18.50012 18.48188 0.00000 12.62319 11.27561 FLUC EXTERN> 23.72384 19.80880 0.00000 13.85749 0.00000 FLUC PRESS> 0.00000 557.51079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.21232654E-04 -2.21232654E-04 E AT STEP 0 : -3737.4007 -3737.4007 CORR. COEFFICIENT : -0.17250820 -0.17250820 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 195000 390.00000 -3756.80694 2052.48930 -5809.29624 300.81829 DYNA PROP> 21.27468 -3747.17814 2111.21255 9.62880 1822.47811 DYNA INTERN> 660.81717 936.43993 0.00000 385.12531 291.52557 DYNA EXTERN> -1835.02813 -3673.30720 0.00000 -2574.86889 0.00000 DYNA PRESS> 0.00000 -1214.98541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195000 UPDECI: Nonbond update at step 195020 UPDECI: Nonbond update at step 195040 UPDECI: Nonbond update at step 195060 UPDECI: Nonbond update at step 195080 DYNA> 195100 390.20000 -3757.47072 2042.44445 -5799.91517 299.34609 DYNA PROP> 21.08373 -3737.25206 2099.98965 20.21867 3263.66256 DYNA INTERN> 668.85657 932.22389 0.00000 401.92813 306.39764 DYNA EXTERN> -1859.70266 -3697.10465 0.00000 -2552.51410 0.00000 DYNA PRESS> 0.00000 -2175.77504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195100 UPDECI: Nonbond update at step 195120 UPDECI: Nonbond update at step 195140 UPDECI: Nonbond update at step 195160 UPDECI: Nonbond update at step 195180 DYNA> 195200 390.40000 -3756.86368 2052.81569 -5809.67936 300.86613 DYNA PROP> 21.21858 -3737.28870 2111.18200 19.57498 1268.40779 DYNA INTERN> 652.45341 965.37048 0.00000 369.21688 304.56693 DYNA EXTERN> -1838.37760 -3721.52924 0.00000 -2541.38022 0.00000 DYNA PRESS> 0.00000 -845.60520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 195200 390.40000 -3756.86368 2052.81569 -5809.67936 300.86613 DYNA PROP> 21.21858 -3734.89437 2111.18200 21.96931 1268.40779 DYNA INTERN> 652.45341 965.37048 0.00000 369.21688 304.56693 DYNA EXTERN> -1838.37760 -3721.52924 0.00000 -2541.38022 0.00000 DYNA PRESS> 0.00000 -845.60520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195200 UPDECI: Nonbond update at step 195220 UPDECI: Nonbond update at step 195240 UPDECI: Nonbond update at step 195260 UPDECI: Nonbond update at step 195280 DYNA> 195300 390.60000 -3757.83892 2053.40268 -5811.24160 300.95216 DYNA PROP> 21.17647 -3737.94625 2111.37548 19.89268 2406.71416 DYNA INTERN> 655.59021 950.30969 0.00000 380.67292 308.17031 DYNA EXTERN> -1858.19021 -3692.42006 0.00000 -2555.37445 0.00000 DYNA PRESS> 0.00000 -1604.47611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195300 UPDECI: Nonbond update at step 195320 UPDECI: Nonbond update at step 195340 UPDECI: Nonbond update at step 195360 UPDECI: Nonbond update at step 195380 DYNA> 195400 390.80000 -3756.92429 2093.28817 -5850.21246 306.79788 DYNA PROP> 21.15432 -3737.09152 2150.77494 19.83277 1925.10743 DYNA INTERN> 642.54218 916.66856 0.00000 385.20156 286.19374 DYNA EXTERN> -1827.58469 -3704.61266 0.00000 -2548.62114 0.00000 DYNA PRESS> 0.00000 -1283.40495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 195400 390.80000 -3756.92429 2093.28817 -5850.21246 306.79788 DYNA PROP> 21.15432 -3740.17370 2150.77494 16.75059 1925.10743 DYNA INTERN> 642.54218 916.66856 0.00000 385.20156 286.19374 DYNA EXTERN> -1827.58469 -3704.61266 0.00000 -2548.62114 0.00000 DYNA PRESS> 0.00000 -1283.40495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195400 UPDECI: Nonbond update at step 195420 UPDECI: Nonbond update at step 195440 UPDECI: Nonbond update at step 195460 UPDECI: Nonbond update at step 195480 DYNA> 195500 391.00000 -3755.70009 2067.64060 -5823.34069 303.03890 DYNA PROP> 21.45551 -3736.72698 2126.24097 18.97312 2087.49270 DYNA INTERN> 670.37902 932.01458 0.00000 363.13556 275.86593 DYNA EXTERN> -1840.84736 -3666.56029 0.00000 -2557.32815 0.00000 DYNA PRESS> 0.00000 -1391.66180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195500 UPDECI: Nonbond update at step 195520 UPDECI: Nonbond update at step 195540 UPDECI: Nonbond update at step 195560 UPDECI: Nonbond update at step 195580 DYNA> 195600 391.20000 -3757.89376 2028.75466 -5786.64843 297.33968 DYNA PROP> 20.97264 -3737.65014 2085.77420 20.24362 1553.45453 DYNA INTERN> 641.76679 948.96779 0.00000 373.99579 322.22814 DYNA EXTERN> -1817.52576 -3696.42913 0.00000 -2559.65205 0.00000 DYNA PRESS> 0.00000 -1035.63635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 195600 391.20000 -3757.89376 2028.75466 -5786.64843 297.33968 DYNA PROP> 20.97264 -3744.12609 2085.77420 13.76767 1553.45453 DYNA INTERN> 641.76679 948.96779 0.00000 373.99579 322.22814 DYNA EXTERN> -1817.52576 -3696.42913 0.00000 -2559.65205 0.00000 DYNA PRESS> 0.00000 -1035.63635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195600 UPDECI: Nonbond update at step 195620 UPDECI: Nonbond update at step 195640 UPDECI: Nonbond update at step 195660 UPDECI: Nonbond update at step 195680 DYNA> 195700 391.40000 -3756.40674 2027.64049 -5784.04724 297.17638 DYNA PROP> 21.44409 -3737.03080 2086.16200 19.37594 1749.74886 DYNA INTERN> 686.78423 921.80846 0.00000 346.08882 314.89297 DYNA EXTERN> -1808.18917 -3680.71010 0.00000 -2564.72244 0.00000 DYNA PRESS> 0.00000 -1166.49924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195700 UPDECI: Nonbond update at step 195720 UPDECI: Nonbond update at step 195740 UPDECI: Nonbond update at step 195760 UPDECI: Nonbond update at step 195780 DYNA> 195800 391.60000 -3758.76260 2076.97216 -5835.73476 304.40656 DYNA PROP> 20.96287 -3737.25694 2133.42020 21.50567 1231.26329 DYNA INTERN> 616.92812 933.55797 0.00000 371.51962 313.84634 DYNA EXTERN> -1804.76753 -3702.52862 0.00000 -2564.29065 0.00000 DYNA PRESS> 0.00000 -820.84220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 195800 391.60000 -3758.76260 2076.97216 -5835.73476 304.40656 DYNA PROP> 20.96287 -3743.25402 2133.42020 15.50858 1231.26329 DYNA INTERN> 616.92812 933.55797 0.00000 371.51962 313.84634 DYNA EXTERN> -1804.76753 -3702.52862 0.00000 -2564.29065 0.00000 DYNA PRESS> 0.00000 -820.84220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195800 UPDECI: Nonbond update at step 195820 UPDECI: Nonbond update at step 195840 UPDECI: Nonbond update at step 195860 UPDECI: Nonbond update at step 195880 DYNA> 195900 391.80000 -3756.26527 2046.46222 -5802.72750 299.93495 DYNA PROP> 21.28692 -3736.94251 2105.43044 19.32277 3098.57523 DYNA INTERN> 655.91562 952.51289 0.00000 379.72671 300.38862 DYNA EXTERN> -1818.96834 -3695.41578 0.00000 -2576.88722 0.00000 DYNA PRESS> 0.00000 -2065.71682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 195900 UPDECI: Nonbond update at step 195920 UPDECI: Nonbond update at step 195940 UPDECI: Nonbond update at step 195960 UPDECI: Nonbond update at step 195980 DYNA> 196000 392.00000 -3758.62433 2051.52923 -5810.15355 300.67758 DYNA PROP> 20.78504 -3736.98029 2108.05743 21.64404 3079.97218 DYNA INTERN> 643.22601 961.78380 0.00000 359.80938 320.60118 DYNA EXTERN> -1797.98776 -3724.23567 0.00000 -2573.35050 0.00000 DYNA PRESS> 0.00000 -2053.31479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 392.00000 -3756.78917 2042.04752 -5798.83669 299.28792 AVER PROP> 21.26687 -3737.37166 2100.28160 19.41751 2105.70969 AVER INTERN> 664.22592 940.31451 0.00000 377.76616 304.23887 AVER EXTERN> -1826.10551 -3698.21641 0.00000 -2561.06024 0.00000 AVER PRESS> 0.00000 -1403.80646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 392.00000 1.41058 28.00728 28.89088 4.10482 FLUC PROP> 0.27698 0.30655 27.15924 1.51893 811.14562 FLUC INTERN> 19.42137 20.50135 0.00000 12.72519 12.78992 FLUC EXTERN> 20.12005 17.11540 0.00000 9.96992 0.00000 FLUC PRESS> 0.00000 540.76375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.75038031E-04 2.75038031E-04 E AT STEP 0 : -3737.5093 -3737.5093 CORR. COEFFICIENT : 0.25899746 0.25899746 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 196000 392.00000 -3758.62433 2051.52923 -5810.15355 300.67758 DYNA PROP> 20.78504 -3735.27507 2108.05743 23.34925 3079.97218 DYNA INTERN> 643.22601 961.78380 0.00000 359.80938 320.60118 DYNA EXTERN> -1797.98776 -3724.23567 0.00000 -2573.35050 0.00000 DYNA PRESS> 0.00000 -2053.31479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196000 UPDECI: Nonbond update at step 196020 UPDECI: Nonbond update at step 196040 UPDECI: Nonbond update at step 196060 UPDECI: Nonbond update at step 196080 DYNA> 196100 392.20000 -3756.93863 2051.85759 -5808.79622 300.72570 DYNA PROP> 21.41649 -3737.08912 2110.98952 19.84952 2512.18422 DYNA INTERN> 669.28960 917.03699 0.00000 388.29636 307.59045 DYNA EXTERN> -1849.02665 -3682.77677 0.00000 -2559.20620 0.00000 DYNA PRESS> 0.00000 -1674.78948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196100 UPDECI: Nonbond update at step 196120 UPDECI: Nonbond update at step 196140 UPDECI: Nonbond update at step 196160 UPDECI: Nonbond update at step 196180 DYNA> 196200 392.40000 -3756.83984 2055.14898 -5811.98882 301.20810 DYNA PROP> 21.31660 -3736.70876 2114.08696 20.13108 1712.75106 DYNA INTERN> 652.31644 927.40805 0.00000 371.08114 333.00027 DYNA EXTERN> -1834.12850 -3695.05968 0.00000 -2566.60654 0.00000 DYNA PRESS> 0.00000 -1141.83404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 196200 392.40000 -3756.83984 2055.14898 -5811.98882 301.20810 DYNA PROP> 21.31660 -3739.10540 2114.08696 17.73444 1712.75106 DYNA INTERN> 652.31644 927.40805 0.00000 371.08114 333.00027 DYNA EXTERN> -1834.12850 -3695.05968 0.00000 -2566.60654 0.00000 DYNA PRESS> 0.00000 -1141.83404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196200 UPDECI: Nonbond update at step 196220 UPDECI: Nonbond update at step 196240 UPDECI: Nonbond update at step 196260 UPDECI: Nonbond update at step 196280 DYNA> 196300 392.60000 -3754.74077 2027.23823 -5781.97900 297.11743 DYNA PROP> 21.64720 -3736.20654 2087.63669 18.53423 1916.54481 DYNA INTERN> 681.56870 910.81013 0.00000 382.21508 311.93185 DYNA EXTERN> -1820.06134 -3699.10721 0.00000 -2549.33621 0.00000 DYNA PRESS> 0.00000 -1277.69654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196300 UPDECI: Nonbond update at step 196320 UPDECI: Nonbond update at step 196340 UPDECI: Nonbond update at step 196360 UPDECI: Nonbond update at step 196380 DYNA> 196400 392.80000 -3755.74630 2049.82149 -5805.56779 300.42729 DYNA PROP> 21.45886 -3735.58041 2108.38844 20.16588 1047.59009 DYNA INTERN> 671.05444 941.41504 0.00000 379.74206 306.19881 DYNA EXTERN> -1867.64766 -3689.29324 0.00000 -2547.03724 0.00000 DYNA PRESS> 0.00000 -698.39339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 196400 392.80000 -3755.74630 2049.82149 -5805.56779 300.42729 DYNA PROP> 21.45886 -3742.40039 2108.38844 13.34590 1047.59009 DYNA INTERN> 671.05444 941.41504 0.00000 379.74206 306.19881 DYNA EXTERN> -1867.64766 -3689.29324 0.00000 -2547.03724 0.00000 DYNA PRESS> 0.00000 -698.39339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196400 UPDECI: Nonbond update at step 196420 UPDECI: Nonbond update at step 196440 UPDECI: Nonbond update at step 196460 UPDECI: Nonbond update at step 196480 DYNA> 196500 393.00000 -3755.21897 2040.99036 -5796.20933 299.13297 DYNA PROP> 21.58625 -3736.15360 2100.81441 19.06537 1940.47008 DYNA INTERN> 688.57090 911.15664 0.00000 384.44295 308.12686 DYNA EXTERN> -1827.30988 -3711.49704 0.00000 -2549.69976 0.00000 DYNA PRESS> 0.00000 -1293.64672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196500 UPDECI: Nonbond update at step 196520 UPDECI: Nonbond update at step 196540 UPDECI: Nonbond update at step 196560 UPDECI: Nonbond update at step 196580 DYNA> 196600 393.20000 -3757.23533 2084.92682 -5842.16216 305.57242 DYNA PROP> 21.23092 -3736.12774 2143.41339 21.10760 3355.27302 DYNA INTERN> 657.61489 919.41922 0.00000 379.46141 309.28850 DYNA EXTERN> -1826.23611 -3723.10142 0.00000 -2558.60866 0.00000 DYNA PRESS> 0.00000 -2236.84868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 196600 393.20000 -3757.23533 2084.92682 -5842.16216 305.57242 DYNA PROP> 21.23092 -3734.39558 2143.41339 22.83976 3355.27302 DYNA INTERN> 657.61489 919.41922 0.00000 379.46141 309.28850 DYNA EXTERN> -1826.23611 -3723.10142 0.00000 -2558.60866 0.00000 DYNA PRESS> 0.00000 -2236.84868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196600 UPDECI: Nonbond update at step 196620 UPDECI: Nonbond update at step 196640 UPDECI: Nonbond update at step 196660 UPDECI: Nonbond update at step 196680 DYNA> 196700 393.40000 -3756.76079 2065.18445 -5821.94523 302.67892 DYNA PROP> 21.37036 -3736.11399 2123.16649 20.64680 1869.20167 DYNA INTERN> 684.21944 929.65439 0.00000 382.01038 293.37605 DYNA EXTERN> -1851.54088 -3708.54259 0.00000 -2551.12203 0.00000 DYNA PRESS> 0.00000 -1246.13445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196700 UPDECI: Nonbond update at step 196720 UPDECI: Nonbond update at step 196740 UPDECI: Nonbond update at step 196760 UPDECI: Nonbond update at step 196780 DYNA> 196800 393.60000 -3754.82961 2061.70373 -5816.53334 302.16878 DYNA PROP> 21.26366 -3735.57443 2120.49050 19.25517 1961.54294 DYNA INTERN> 673.37641 907.47072 0.00000 392.57949 294.96347 DYNA EXTERN> -1814.86846 -3718.39423 0.00000 -2551.66074 0.00000 DYNA PRESS> 0.00000 -1307.69529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 196800 393.60000 -3754.82961 2061.70373 -5816.53334 302.16878 DYNA PROP> 21.26366 -3732.10057 2120.49050 22.72904 1961.54294 DYNA INTERN> 673.37641 907.47072 0.00000 392.57949 294.96347 DYNA EXTERN> -1814.86846 -3718.39423 0.00000 -2551.66074 0.00000 DYNA PRESS> 0.00000 -1307.69529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196800 UPDECI: Nonbond update at step 196820 UPDECI: Nonbond update at step 196840 UPDECI: Nonbond update at step 196860 UPDECI: Nonbond update at step 196880 DYNA> 196900 393.80000 -3754.20841 2049.57714 -5803.78555 300.39148 DYNA PROP> 21.29648 -3735.27228 2108.41814 18.93613 615.35432 DYNA INTERN> 662.17173 909.02620 0.00000 390.62030 320.21089 DYNA EXTERN> -1834.63603 -3693.20237 0.00000 -2557.97626 0.00000 DYNA PRESS> 0.00000 -410.23621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 196900 UPDECI: Nonbond update at step 196920 UPDECI: Nonbond update at step 196940 UPDECI: Nonbond update at step 196960 UPDECI: Nonbond update at step 196980 DYNA> 197000 394.00000 -3755.91438 2082.49886 -5838.41324 305.21657 DYNA PROP> 21.06525 -3734.96052 2139.50882 20.95386 2190.67544 DYNA INTERN> 668.28909 911.97434 0.00000 382.68711 308.32384 DYNA EXTERN> -1863.62203 -3686.80089 0.00000 -2559.26471 0.00000 DYNA PRESS> 0.00000 -1460.45030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 394.00000 -3755.73762 2047.04641 -5802.78403 300.02057 AVER PROP> 21.41497 -3736.03978 2106.14754 19.69784 2125.51970 AVER INTERN> 671.93488 932.31499 0.00000 382.01895 307.92670 AVER EXTERN> -1839.77065 -3701.01064 0.00000 -2556.19824 0.00000 AVER PRESS> 0.00000 -1417.01313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 394.00000 1.31349 23.91334 24.57541 3.50480 FLUC PROP> 0.22769 0.65189 23.23366 1.20806 868.33607 FLUC INTERN> 17.21779 20.29086 0.00000 13.19135 11.02851 FLUC EXTERN> 20.05261 17.36789 0.00000 6.85300 0.00000 FLUC PRESS> 0.00000 578.89072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92890695E-03 1.92890695E-03 E AT STEP 0 : -3737.0052 -3737.0052 CORR. COEFFICIENT : 0.85417510 0.85417510 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 197000 394.00000 -3755.91438 2082.49886 -5838.41324 305.21657 DYNA PROP> 21.06525 -3736.82241 2139.50882 19.09197 2190.67544 DYNA INTERN> 668.28909 911.97434 0.00000 382.68711 308.32384 DYNA EXTERN> -1863.62203 -3686.80089 0.00000 -2559.26471 0.00000 DYNA PRESS> 0.00000 -1460.45030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197000 UPDECI: Nonbond update at step 197020 UPDECI: Nonbond update at step 197040 UPDECI: Nonbond update at step 197060 UPDECI: Nonbond update at step 197080 DYNA> 197100 394.20000 -3755.88493 2108.70952 -5864.59444 309.05807 DYNA PROP> 21.10758 -3735.87155 2166.29198 20.01337 1435.20432 DYNA INTERN> 655.52528 909.17597 0.00000 394.03055 269.14191 DYNA EXTERN> -1853.45280 -3675.74148 0.00000 -2563.27388 0.00000 DYNA PRESS> 0.00000 -956.80288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197100 UPDECI: Nonbond update at step 197120 UPDECI: Nonbond update at step 197140 UPDECI: Nonbond update at step 197160 UPDECI: Nonbond update at step 197180 DYNA> 197200 394.40000 -3754.96141 2036.01867 -5790.98008 298.40431 DYNA PROP> 21.18741 -3735.75588 2093.75185 19.20553 2512.65354 DYNA INTERN> 646.23309 965.81458 0.00000 389.97784 316.16104 DYNA EXTERN> -1859.04179 -3691.06769 0.00000 -2559.05716 0.00000 DYNA PRESS> 0.00000 -1675.10236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 197200 394.40000 -3754.96141 2036.01867 -5790.98008 298.40431 DYNA PROP> 21.18741 -3735.51170 2093.75185 19.44971 2512.65354 DYNA INTERN> 646.23309 965.81458 0.00000 389.97784 316.16104 DYNA EXTERN> -1859.04179 -3691.06769 0.00000 -2559.05716 0.00000 DYNA PRESS> 0.00000 -1675.10236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197200 UPDECI: Nonbond update at step 197220 UPDECI: Nonbond update at step 197240 UPDECI: Nonbond update at step 197260 UPDECI: Nonbond update at step 197280 DYNA> 197300 394.60000 -3755.44269 2066.42672 -5821.86942 302.86100 DYNA PROP> 20.86459 -3735.07861 2123.30459 20.36409 1733.00936 DYNA INTERN> 654.70460 935.63032 0.00000 398.30449 304.24257 DYNA EXTERN> -1865.15335 -3698.18936 0.00000 -2551.40868 0.00000 DYNA PRESS> 0.00000 -1155.33957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197300 UPDECI: Nonbond update at step 197320 UPDECI: Nonbond update at step 197340 UPDECI: Nonbond update at step 197360 UPDECI: Nonbond update at step 197380 DYNA> 197400 394.80000 -3753.50668 2033.91197 -5787.41865 298.09555 DYNA PROP> 21.15826 -3734.81413 2091.94651 18.69254 2672.96949 DYNA INTERN> 658.41037 970.99606 0.00000 373.95795 297.75793 DYNA EXTERN> -1847.49118 -3691.82057 0.00000 -2549.22922 0.00000 DYNA PRESS> 0.00000 -1781.97966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 197400 394.80000 -3753.50668 2033.91197 -5787.41865 298.09555 DYNA PROP> 21.15826 -3729.79554 2091.94651 23.71114 2672.96949 DYNA INTERN> 658.41037 970.99606 0.00000 373.95795 297.75793 DYNA EXTERN> -1847.49118 -3691.82057 0.00000 -2549.22922 0.00000 DYNA PRESS> 0.00000 -1781.97966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197400 UPDECI: Nonbond update at step 197420 UPDECI: Nonbond update at step 197440 UPDECI: Nonbond update at step 197460 UPDECI: Nonbond update at step 197480 DYNA> 197500 395.00000 -3753.18640 2045.77335 -5798.95975 299.83398 DYNA PROP> 21.35571 -3735.03593 2104.61886 18.15047 1385.70244 DYNA INTERN> 662.84686 956.50211 0.00000 385.59658 291.44289 DYNA EXTERN> -1847.51231 -3701.13255 0.00000 -2546.70334 0.00000 DYNA PRESS> 0.00000 -923.80162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197500 UPDECI: Nonbond update at step 197520 UPDECI: Nonbond update at step 197540 UPDECI: Nonbond update at step 197560 UPDECI: Nonbond update at step 197580 DYNA> 197600 395.20000 -3755.32005 2088.46111 -5843.78117 306.09042 DYNA PROP> 21.24133 -3735.02459 2146.24730 20.29547 2952.15301 DYNA INTERN> 668.46285 964.50575 0.00000 374.23771 278.90210 DYNA EXTERN> -1897.99786 -3688.09940 0.00000 -2543.79231 0.00000 DYNA PRESS> 0.00000 -1968.10201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 197600 395.20000 -3755.32005 2088.46111 -5843.78117 306.09042 DYNA PROP> 21.24133 -3732.04975 2146.24730 23.27030 2952.15301 DYNA INTERN> 668.46285 964.50575 0.00000 374.23771 278.90210 DYNA EXTERN> -1897.99786 -3688.09940 0.00000 -2543.79231 0.00000 DYNA PRESS> 0.00000 -1968.10201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197600 UPDECI: Nonbond update at step 197620 UPDECI: Nonbond update at step 197640 UPDECI: Nonbond update at step 197660 UPDECI: Nonbond update at step 197680 DYNA> 197700 395.40000 -3754.78160 2053.38450 -5808.16610 300.94949 DYNA PROP> 21.29208 -3735.11243 2111.61584 19.66917 830.78333 DYNA INTERN> 657.07999 944.00647 0.00000 389.08782 310.94851 DYNA EXTERN> -1854.34894 -3737.88010 0.00000 -2517.05984 0.00000 DYNA PRESS> 0.00000 -553.85556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197700 UPDECI: Nonbond update at step 197720 UPDECI: Nonbond update at step 197740 UPDECI: Nonbond update at step 197760 UPDECI: Nonbond update at step 197780 DYNA> 197800 395.60000 -3754.04510 2028.10691 -5782.15201 297.24474 DYNA PROP> 21.36710 -3735.17202 2086.49735 18.87308 1311.62423 DYNA INTERN> 692.35793 951.80328 0.00000 390.91964 310.97470 DYNA EXTERN> -1860.00539 -3736.17445 0.00000 -2532.02773 0.00000 DYNA PRESS> 0.00000 -874.41616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98966 OLD TEMPERATURE - 297.2447 NEW TEMPERATURE - 291.1269 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755508E-02 50.620542 VELOCITY : 5.01857958E-14 -2.73724920E-15 6.25394349E-04 ANGULAR MOMENTUM : 3.1659336 -81.441072 -1.49696701E-08 KINETIC ENERGY : 5.54219686E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 197800 395.60000 -3795.79301 1986.35900 -5782.15201 291.12606 DYNA PROP> 21.36710 -3776.33437 2044.73799 19.45864 1306.50897 DYNA INTERN> 692.35793 951.80328 0.00000 390.91964 310.97470 DYNA EXTERN> -1860.00539 -3736.17445 0.00000 -2532.02773 0.00000 DYNA PRESS> 0.00000 -871.00598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197800 UPDECI: Nonbond update at step 197820 UPDECI: Nonbond update at step 197840 UPDECI: Nonbond update at step 197860 UPDECI: Nonbond update at step 197880 DYNA> 197900 395.80000 -3796.77780 1998.48395 -5795.26175 292.90312 DYNA PROP> 20.96718 -3777.12886 2055.67882 19.64895 2961.43207 DYNA INTERN> 671.13715 950.55010 0.00000 387.92843 315.04499 DYNA EXTERN> -1846.27182 -3718.50102 0.00000 -2555.14958 0.00000 DYNA PRESS> 0.00000 -1974.28804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 197900 UPDECI: Nonbond update at step 197920 UPDECI: Nonbond update at step 197940 UPDECI: Nonbond update at step 197960 UPDECI: Nonbond update at step 197980 DYNA> 198000 396.00000 -3797.62920 2072.85143 -5870.48063 303.80262 DYNA PROP> 20.91440 -3777.20031 2128.80326 20.42889 2885.33838 DYNA INTERN> 677.89184 898.23429 0.00000 386.20347 283.49237 DYNA EXTERN> -1865.23609 -3694.89155 0.00000 -2556.17496 0.00000 DYNA PRESS> 0.00000 -1923.55892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 396.00000 -3762.98168 2049.64603 -5812.62772 300.40157 AVER PROP> 21.20258 -3743.67162 2107.57771 19.31007 2032.24093 AVER INTERN> 669.49473 945.31293 0.00000 385.72417 301.88319 AVER EXTERN> -1860.38897 -3708.14815 0.00000 -2546.50562 0.00000 AVER PRESS> 0.00000 -1354.82728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 396.00000 16.78408 28.69657 27.35283 4.20585 FLUC PROP> 0.21168 16.82813 28.31786 1.10953 708.99438 FLUC INTERN> 17.87472 21.34890 0.00000 12.12901 10.92287 FLUC EXTERN> 19.00048 24.73113 0.00000 14.14076 0.00000 FLUC PRESS> 0.00000 472.66292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.97817508E-02 -3.97817508E-02 E AT STEP 0 : -3723.7609 -3723.7609 CORR. COEFFICIENT : -0.68242870 -0.68242870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 198000 396.00000 -3797.62920 2072.85143 -5870.48063 303.80262 DYNA PROP> 20.91440 -3781.37291 2128.80326 16.25629 2885.33838 DYNA INTERN> 677.89184 898.23429 0.00000 386.20347 283.49237 DYNA EXTERN> -1865.23609 -3694.89155 0.00000 -2556.17496 0.00000 DYNA PRESS> 0.00000 -1923.55892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198000 UPDECI: Nonbond update at step 198020 UPDECI: Nonbond update at step 198040 UPDECI: Nonbond update at step 198060 UPDECI: Nonbond update at step 198080 DYNA> 198100 396.20000 -3794.92029 1972.14544 -5767.06572 289.04288 DYNA PROP> 21.22805 -3776.47279 2030.09471 18.44750 2891.06436 DYNA INTERN> 699.48881 930.21990 0.00000 394.67924 313.14648 DYNA EXTERN> -1856.74143 -3700.32284 0.00000 -2547.53588 0.00000 DYNA PRESS> 0.00000 -1927.37624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198100 UPDECI: Nonbond update at step 198120 UPDECI: Nonbond update at step 198140 UPDECI: Nonbond update at step 198160 UPDECI: Nonbond update at step 198180 DYNA> 198200 396.40000 -3796.21128 2052.98732 -5849.19860 300.89128 DYNA PROP> 21.07092 -3777.19447 2110.40506 19.01681 4546.61848 DYNA INTERN> 681.35503 939.72355 0.00000 389.35090 291.20854 DYNA EXTERN> -1869.11498 -3715.79022 0.00000 -2565.93144 0.00000 DYNA PRESS> 0.00000 -3031.07898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 198200 396.40000 -3796.21128 2052.98732 -5849.19860 300.89128 DYNA PROP> 21.07092 -3776.15458 2110.40506 20.05670 4546.61848 DYNA INTERN> 681.35503 939.72355 0.00000 389.35090 291.20854 DYNA EXTERN> -1869.11498 -3715.79022 0.00000 -2565.93144 0.00000 DYNA PRESS> 0.00000 -3031.07898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198200 UPDECI: Nonbond update at step 198220 UPDECI: Nonbond update at step 198240 UPDECI: Nonbond update at step 198260 UPDECI: Nonbond update at step 198280 DYNA> 198300 396.60000 -3796.01213 2022.81204 -5818.82418 296.46871 DYNA PROP> 21.55890 -3778.15578 2082.35487 17.85635 1315.39159 DYNA INTERN> 666.81545 963.23106 0.00000 416.35416 290.29380 DYNA EXTERN> -1855.54245 -3748.71435 0.00000 -2551.26184 0.00000 DYNA PRESS> 0.00000 -876.92772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198300 UPDECI: Nonbond update at step 198320 UPDECI: Nonbond update at step 198340 UPDECI: Nonbond update at step 198360 UPDECI: Nonbond update at step 198380 DYNA> 198400 396.80000 -3798.29836 2038.86420 -5837.16256 298.82136 DYNA PROP> 20.82621 -3777.64376 2095.02076 20.65460 2651.68006 DYNA INTERN> 654.27012 954.87577 0.00000 383.64519 312.35258 DYNA EXTERN> -1873.66670 -3701.67623 0.00000 -2566.96329 0.00000 DYNA PRESS> 0.00000 -1767.78670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 198400 396.80000 -3798.29836 2038.86420 -5837.16256 298.82136 DYNA PROP> 20.82621 -3777.26742 2095.02076 21.03094 2651.68006 DYNA INTERN> 654.27012 954.87577 0.00000 383.64519 312.35258 DYNA EXTERN> -1873.66670 -3701.67623 0.00000 -2566.96329 0.00000 DYNA PRESS> 0.00000 -1767.78670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198400 UPDECI: Nonbond update at step 198420 UPDECI: Nonbond update at step 198440 UPDECI: Nonbond update at step 198460 UPDECI: Nonbond update at step 198480 DYNA> 198500 397.00000 -3796.02994 2044.58364 -5840.61358 299.65961 DYNA PROP> 21.11094 -3777.65842 2103.15180 18.37153 1673.40432 DYNA INTERN> 630.46872 965.89200 0.00000 386.77530 298.14417 DYNA EXTERN> -1848.05465 -3718.73356 0.00000 -2555.10554 0.00000 DYNA PRESS> 0.00000 -1115.60288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198500 UPDECI: Nonbond update at step 198520 UPDECI: Nonbond update at step 198540 UPDECI: Nonbond update at step 198560 UPDECI: Nonbond update at step 198580 DYNA> 198600 397.20000 -3798.21720 2033.10761 -5831.32481 297.97766 DYNA PROP> 20.97028 -3778.16456 2090.79610 20.05265 691.18316 DYNA INTERN> 652.53688 930.44247 0.00000 380.69766 288.37801 DYNA EXTERN> -1821.73682 -3722.19073 0.00000 -2539.45227 0.00000 DYNA PRESS> 0.00000 -460.78877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 198600 397.20000 -3798.21720 2033.10761 -5831.32481 297.97766 DYNA PROP> 20.97028 -3773.43515 2090.79610 24.78205 691.18316 DYNA INTERN> 652.53688 930.44247 0.00000 380.69766 288.37801 DYNA EXTERN> -1821.73682 -3722.19073 0.00000 -2539.45227 0.00000 DYNA PRESS> 0.00000 -460.78877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198600 UPDECI: Nonbond update at step 198620 UPDECI: Nonbond update at step 198640 UPDECI: Nonbond update at step 198660 UPDECI: Nonbond update at step 198680 DYNA> 198700 397.40000 -3794.85544 2006.70184 -5801.55728 294.10756 DYNA PROP> 21.54728 -3778.23207 2067.20606 16.62337 2501.25976 DYNA INTERN> 692.31851 955.77294 0.00000 390.11890 286.10405 DYNA EXTERN> -1874.28562 -3694.33689 0.00000 -2557.24918 0.00000 DYNA PRESS> 0.00000 -1667.50651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198700 UPDECI: Nonbond update at step 198720 UPDECI: Nonbond update at step 198740 UPDECI: Nonbond update at step 198760 UPDECI: Nonbond update at step 198780 DYNA> 198800 397.60000 -3795.80217 2050.79782 -5846.59999 300.57038 DYNA PROP> 21.16008 -3776.46400 2109.08175 19.33816 2095.27573 DYNA INTERN> 667.21338 907.75633 0.00000 416.70589 290.90877 DYNA EXTERN> -1875.99626 -3727.23178 0.00000 -2525.95631 0.00000 DYNA PRESS> 0.00000 -1396.85048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 198800 397.60000 -3795.80217 2050.79782 -5846.59999 300.57038 DYNA PROP> 21.16008 -3770.35602 2109.08175 25.44615 2095.27573 DYNA INTERN> 667.21338 907.75633 0.00000 416.70589 290.90877 DYNA EXTERN> -1875.99626 -3727.23178 0.00000 -2525.95631 0.00000 DYNA PRESS> 0.00000 -1396.85048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198800 UPDECI: Nonbond update at step 198820 UPDECI: Nonbond update at step 198840 UPDECI: Nonbond update at step 198860 UPDECI: Nonbond update at step 198880 DYNA> 198900 397.80000 -3797.23752 2071.61861 -5868.85613 303.62193 DYNA PROP> 20.69975 -3775.74158 2127.59990 21.49594 1393.33315 DYNA INTERN> 640.48718 936.41032 0.00000 378.15530 290.22771 DYNA EXTERN> -1860.55365 -3728.75925 0.00000 -2524.82374 0.00000 DYNA PRESS> 0.00000 -928.88877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 198900 UPDECI: Nonbond update at step 198920 UPDECI: Nonbond update at step 198940 UPDECI: Nonbond update at step 198960 UPDECI: Nonbond update at step 198980 DYNA> 199000 398.00000 -3796.48345 2044.01433 -5840.49778 299.57618 DYNA PROP> 20.91984 -3776.47408 2101.74863 20.00938 2395.13417 DYNA INTERN> 661.27381 937.88939 0.00000 366.57180 292.70161 DYNA EXTERN> -1870.68427 -3673.39913 0.00000 -2554.85099 0.00000 DYNA PRESS> 0.00000 -1596.75611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 398.00000 -3796.53734 2032.80723 -5829.34458 297.93363 AVER PROP> 21.11482 -3777.25555 2090.64347 19.28180 2128.40673 AVER INTERN> 666.23101 943.40527 0.00000 387.30807 297.82821 AVER EXTERN> -1853.80058 -3722.42086 0.00000 -2547.89569 0.00000 AVER PRESS> 0.00000 -1418.93782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 398.00000 1.39364 23.34936 24.10550 3.42214 FLUC PROP> 0.23751 0.81776 22.64984 1.22032 866.35909 FLUC INTERN> 18.60521 21.17510 0.00000 13.44259 11.80136 FLUC EXTERN> 17.91831 21.04218 0.00000 12.31162 0.00000 FLUC PRESS> 0.00000 577.57273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.99611241E-04 5.99611241E-04 E AT STEP 0 : -3777.5557 -3777.5557 CORR. COEFFICIENT : 0.21166712 0.21166712 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 199000 398.00000 -3796.48345 2044.01433 -5840.49778 299.57618 DYNA PROP> 20.91984 -3767.55031 2101.74863 28.93314 2395.13417 DYNA INTERN> 661.27381 937.88939 0.00000 366.57180 292.70161 DYNA EXTERN> -1870.68427 -3673.39913 0.00000 -2554.85099 0.00000 DYNA PRESS> 0.00000 -1596.75611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199000 UPDECI: Nonbond update at step 199020 UPDECI: Nonbond update at step 199040 UPDECI: Nonbond update at step 199060 UPDECI: Nonbond update at step 199080 DYNA> 199100 398.20000 -3797.85362 2052.88519 -5850.73881 300.87631 DYNA PROP> 21.03296 -3777.41003 2110.33522 20.44359 2325.33472 DYNA INTERN> 667.12518 908.38222 0.00000 370.26425 305.25871 DYNA EXTERN> -1830.47138 -3716.32606 0.00000 -2554.97172 0.00000 DYNA PRESS> 0.00000 -1550.22315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199100 UPDECI: Nonbond update at step 199120 UPDECI: Nonbond update at step 199140 UPDECI: Nonbond update at step 199160 UPDECI: Nonbond update at step 199180 DYNA> 199200 398.40000 -3799.53723 2093.92939 -5893.46661 306.89186 DYNA PROP> 20.67065 -3776.61601 2149.20680 22.92122 3641.07406 DYNA INTERN> 653.59826 892.14498 0.00000 384.28319 304.12862 DYNA EXTERN> -1859.65486 -3693.28729 0.00000 -2574.67951 0.00000 DYNA PRESS> 0.00000 -2427.38270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 199200 398.40000 -3799.53723 2093.92939 -5893.46661 306.89186 DYNA PROP> 20.67065 -3777.89320 2149.20680 21.64403 3641.07406 DYNA INTERN> 653.59826 892.14498 0.00000 384.28319 304.12862 DYNA EXTERN> -1859.65486 -3693.28729 0.00000 -2574.67951 0.00000 DYNA PRESS> 0.00000 -2427.38270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199200 UPDECI: Nonbond update at step 199220 UPDECI: Nonbond update at step 199240 UPDECI: Nonbond update at step 199260 UPDECI: Nonbond update at step 199280 DYNA> 199300 398.60000 -3795.39458 1995.38902 -5790.78360 292.44952 DYNA PROP> 21.51326 -3776.57332 2055.33169 18.82126 2405.51596 DYNA INTERN> 688.50279 946.21820 0.00000 380.91816 303.24870 DYNA EXTERN> -1850.90300 -3714.02344 0.00000 -2544.74501 0.00000 DYNA PRESS> 0.00000 -1603.67730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199300 UPDECI: Nonbond update at step 199320 UPDECI: Nonbond update at step 199340 UPDECI: Nonbond update at step 199360 UPDECI: Nonbond update at step 199380 DYNA> 199400 398.80000 -3796.11615 2028.98945 -5825.10561 297.37409 DYNA PROP> 21.36302 -3776.04408 2087.49227 20.07207 2867.62389 DYNA INTERN> 678.41713 929.59635 0.00000 372.04158 318.16664 DYNA EXTERN> -1882.54406 -3692.88869 0.00000 -2547.89456 0.00000 DYNA PRESS> 0.00000 -1911.74926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 199400 398.80000 -3796.11615 2028.98945 -5825.10561 297.37409 DYNA PROP> 21.36302 -3762.82076 2087.49227 33.29539 2867.62389 DYNA INTERN> 678.41713 929.59635 0.00000 372.04158 318.16664 DYNA EXTERN> -1882.54406 -3692.88869 0.00000 -2547.89456 0.00000 DYNA PRESS> 0.00000 -1911.74926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199400 UPDECI: Nonbond update at step 199420 UPDECI: Nonbond update at step 199440 UPDECI: Nonbond update at step 199460 UPDECI: Nonbond update at step 199480 DYNA> 199500 399.00000 -3794.49127 2040.27838 -5834.76966 299.02863 DYNA PROP> 21.17055 -3774.88951 2099.12934 19.60177 2041.47288 DYNA INTERN> 649.46041 929.65541 0.00000 397.73877 300.03329 DYNA EXTERN> -1859.52298 -3702.15657 0.00000 -2549.97799 0.00000 DYNA PRESS> 0.00000 -1360.98192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199500 UPDECI: Nonbond update at step 199520 UPDECI: Nonbond update at step 199540 UPDECI: Nonbond update at step 199560 UPDECI: Nonbond update at step 199580 DYNA> 199600 399.20000 -3794.03717 2050.35529 -5844.39247 300.50552 DYNA PROP> 21.30184 -3774.53564 2109.58534 19.50154 1692.27996 DYNA INTERN> 683.87869 945.11676 0.00000 380.67055 288.45429 DYNA EXTERN> -1874.16373 -3730.78880 0.00000 -2537.56022 0.00000 DYNA PRESS> 0.00000 -1128.18664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 199600 399.20000 -3794.03717 2050.35529 -5844.39247 300.50552 DYNA PROP> 21.30184 -3771.67336 2109.58534 22.36381 1692.27996 DYNA INTERN> 683.87869 945.11676 0.00000 380.67055 288.45429 DYNA EXTERN> -1874.16373 -3730.78880 0.00000 -2537.56022 0.00000 DYNA PRESS> 0.00000 -1128.18664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199600 UPDECI: Nonbond update at step 199620 UPDECI: Nonbond update at step 199640 UPDECI: Nonbond update at step 199660 UPDECI: Nonbond update at step 199680 DYNA> 199700 399.40000 -3793.41611 2043.45648 -5836.87260 299.49442 DYNA PROP> 21.44389 -3774.20231 2103.08024 19.21380 1615.25305 DYNA INTERN> 664.58147 938.79546 0.00000 396.08202 310.68642 DYNA EXTERN> -1870.67750 -3738.02177 0.00000 -2538.31869 0.00000 DYNA PRESS> 0.00000 -1076.83537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199700 UPDECI: Nonbond update at step 199720 UPDECI: Nonbond update at step 199740 UPDECI: Nonbond update at step 199760 UPDECI: Nonbond update at step 199780 DYNA> 199800 399.60000 -3796.48280 2075.06015 -5871.54295 304.12633 DYNA PROP> 21.30318 -3775.20987 2133.08535 21.27293 1760.56125 DYNA INTERN> 669.44667 918.38839 0.00000 351.48782 291.08707 DYNA EXTERN> -1836.35439 -3726.82859 0.00000 -2538.76992 0.00000 DYNA PRESS> 0.00000 -1173.70750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 199800 399.60000 -3796.48280 2075.06015 -5871.54295 304.12633 DYNA PROP> 21.30318 -3775.70188 2133.08535 20.78092 1760.56125 DYNA INTERN> 669.44667 918.38839 0.00000 351.48782 291.08707 DYNA EXTERN> -1836.35439 -3726.82859 0.00000 -2538.76992 0.00000 DYNA PRESS> 0.00000 -1173.70750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199800 UPDECI: Nonbond update at step 199820 UPDECI: Nonbond update at step 199840 UPDECI: Nonbond update at step 199860 UPDECI: Nonbond update at step 199880 DYNA> 199900 399.80000 -3793.80307 2019.91264 -5813.71571 296.04377 DYNA PROP> 22.01110 -3776.87569 2081.69217 16.92737 1731.57073 DYNA INTERN> 683.15383 933.80886 0.00000 375.89516 313.42766 DYNA EXTERN> -1849.49562 -3724.70227 0.00000 -2545.80333 0.00000 DYNA PRESS> 0.00000 -1154.38048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 199900 UPDECI: Nonbond update at step 199920 UPDECI: Nonbond update at step 199940 UPDECI: Nonbond update at step 199960 UPDECI: Nonbond update at step 199980 DYNA> 200000 400.00000 -3796.94507 2029.64997 -5826.59505 297.47090 DYNA PROP> 21.15666 -3776.36119 2088.15478 20.58389 2292.20555 DYNA INTERN> 647.45899 950.92138 0.00000 367.40547 319.51936 DYNA EXTERN> -1859.14163 -3718.70562 0.00000 -2534.05298 0.00000 DYNA PRESS> 0.00000 -1528.13703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 400.00000 -3795.58612 2038.97691 -5834.56303 298.83788 AVER PROP> 21.28873 -3775.95272 2097.88987 19.63340 2125.58454 AVER INTERN> 667.54992 937.35033 0.00000 377.70396 302.47148 AVER EXTERN> -1855.64078 -3716.91517 0.00000 -2547.08278 0.00000 AVER PRESS> 0.00000 -1417.05636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 400.00000 1.65818 25.15188 25.90380 3.68633 FLUC PROP> 0.25402 1.15015 24.38250 1.35790 664.66942 FLUC INTERN> 18.07082 20.07192 0.00000 15.44430 12.54339 FLUC EXTERN> 18.11442 20.49500 0.00000 11.86004 0.00000 FLUC PRESS> 0.00000 443.11295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.97288299E-03 1.97288299E-03 E AT STEP 0 : -3776.9402 -3776.9402 CORR. COEFFICIENT : 0.49517177 0.49517177 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 200000 400.00000 -3796.94507 2029.64997 -5826.59505 297.47090 DYNA PROP> 21.15666 -3780.20288 2088.15478 16.74219 2292.20555 DYNA INTERN> 647.45899 950.92138 0.00000 367.40547 319.51936 DYNA EXTERN> -1859.14163 -3718.70562 0.00000 -2534.05298 0.00000 DYNA PRESS> 0.00000 -1528.13703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200000 UPDECI: Nonbond update at step 200020 UPDECI: Nonbond update at step 200040 UPDECI: Nonbond update at step 200060 UPDECI: Nonbond update at step 200080 DYNA> 200100 400.20000 -3795.13897 2038.02286 -5833.16184 298.69805 DYNA PROP> 21.39309 -3775.50935 2097.44028 19.62962 2575.71454 DYNA INTERN> 684.51174 967.38178 0.00000 361.67708 302.95735 DYNA EXTERN> -1871.43973 -3753.33956 0.00000 -2524.91050 0.00000 DYNA PRESS> 0.00000 -1717.14303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200100 UPDECI: Nonbond update at step 200120 UPDECI: Nonbond update at step 200140 UPDECI: Nonbond update at step 200160 UPDECI: Nonbond update at step 200180 DYNA> 200200 400.40000 -3793.76359 2003.68894 -5797.45253 293.66598 DYNA PROP> 21.67078 -3775.50118 2064.38672 18.26241 3225.48530 DYNA INTERN> 704.26703 954.94149 0.00000 365.69278 320.36426 DYNA EXTERN> -1851.50322 -3753.57349 0.00000 -2537.64138 0.00000 DYNA PRESS> 0.00000 -2150.32354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 200200 400.40000 -3793.76359 2003.68894 -5797.45253 293.66598 DYNA PROP> 21.67078 -3771.57394 2064.38672 22.18965 3225.48530 DYNA INTERN> 704.26703 954.94149 0.00000 365.69278 320.36426 DYNA EXTERN> -1851.50322 -3753.57349 0.00000 -2537.64138 0.00000 DYNA PRESS> 0.00000 -2150.32354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200200 UPDECI: Nonbond update at step 200220 UPDECI: Nonbond update at step 200240 UPDECI: Nonbond update at step 200260 UPDECI: Nonbond update at step 200280 DYNA> 200300 400.60000 -3795.61580 2051.99386 -5847.60966 300.74568 DYNA PROP> 21.17461 -3774.22850 2109.99299 21.38730 1914.14692 DYNA INTERN> 674.59978 937.33766 0.00000 375.69135 299.97295 DYNA EXTERN> -1858.91889 -3740.93221 0.00000 -2535.36030 0.00000 DYNA PRESS> 0.00000 -1276.09794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200300 UPDECI: Nonbond update at step 200320 UPDECI: Nonbond update at step 200340 UPDECI: Nonbond update at step 200360 UPDECI: Nonbond update at step 200380 DYNA> 200400 400.80000 -3795.24054 2027.65501 -5822.89554 297.17851 DYNA PROP> 21.10671 -3774.60149 2086.31717 20.63905 2788.75039 DYNA INTERN> 664.66874 920.53809 0.00000 393.26253 317.81826 DYNA EXTERN> -1863.75712 -3712.58939 0.00000 -2542.83665 0.00000 DYNA PRESS> 0.00000 -1859.16693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 200400 400.80000 -3795.24054 2027.65501 -5822.89554 297.17851 DYNA PROP> 21.10671 -3775.24146 2086.31717 19.99908 2788.75039 DYNA INTERN> 664.66874 920.53809 0.00000 393.26253 317.81826 DYNA EXTERN> -1863.75712 -3712.58939 0.00000 -2542.83665 0.00000 DYNA PRESS> 0.00000 -1859.16693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200400 UPDECI: Nonbond update at step 200420 UPDECI: Nonbond update at step 200440 UPDECI: Nonbond update at step 200460 UPDECI: Nonbond update at step 200480 DYNA> 200500 401.00000 -3796.97568 2032.19289 -5829.16857 297.84359 DYNA PROP> 20.79019 -3774.57996 2088.82138 22.39572 2283.00328 DYNA INTERN> 653.43961 932.13824 0.00000 417.91634 299.98717 DYNA EXTERN> -1854.81053 -3738.96823 0.00000 -2538.87115 0.00000 DYNA PRESS> 0.00000 -1522.00219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200500 UPDECI: Nonbond update at step 200520 UPDECI: Nonbond update at step 200540 UPDECI: Nonbond update at step 200560 UPDECI: Nonbond update at step 200580 DYNA> 200600 401.20000 -3794.66829 2036.27444 -5830.94273 298.44180 DYNA PROP> 21.32644 -3774.59319 2095.42938 20.07510 2806.44226 DYNA INTERN> 648.92718 953.22618 0.00000 406.60341 284.07616 DYNA EXTERN> -1872.05234 -3718.30732 0.00000 -2533.41600 0.00000 DYNA PRESS> 0.00000 -1870.96151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 200600 401.20000 -3794.66829 2036.27444 -5830.94273 298.44180 DYNA PROP> 21.32644 -3780.42393 2095.42938 14.24435 2806.44226 DYNA INTERN> 648.92718 953.22618 0.00000 406.60341 284.07616 DYNA EXTERN> -1872.05234 -3718.30732 0.00000 -2533.41600 0.00000 DYNA PRESS> 0.00000 -1870.96151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200600 UPDECI: Nonbond update at step 200620 UPDECI: Nonbond update at step 200640 UPDECI: Nonbond update at step 200660 UPDECI: Nonbond update at step 200680 DYNA> 200700 401.40000 -3792.70180 1996.81617 -5789.51797 292.65869 DYNA PROP> 21.54083 -3774.25664 2057.72287 18.44516 1506.29798 DYNA INTERN> 683.40446 924.57042 0.00000 393.58966 307.22487 DYNA EXTERN> -1836.62631 -3730.33207 0.00000 -2531.34900 0.00000 DYNA PRESS> 0.00000 -1004.19865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200700 UPDECI: Nonbond update at step 200720 UPDECI: Nonbond update at step 200740 UPDECI: Nonbond update at step 200760 UPDECI: Nonbond update at step 200780 DYNA> 200800 401.60000 -3792.26520 2022.39335 -5814.65854 296.40735 DYNA PROP> 21.75021 -3774.12425 2084.04718 18.14095 989.82332 DYNA INTERN> 665.20841 951.22774 0.00000 383.78245 302.69018 DYNA EXTERN> -1818.93435 -3762.36233 0.00000 -2536.27064 0.00000 DYNA PRESS> 0.00000 -659.88221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 200800 401.60000 -3792.26520 2022.39335 -5814.65854 296.40735 DYNA PROP> 21.75021 -3770.31490 2084.04718 21.95029 989.82332 DYNA INTERN> 665.20841 951.22774 0.00000 383.78245 302.69018 DYNA EXTERN> -1818.93435 -3762.36233 0.00000 -2536.27064 0.00000 DYNA PRESS> 0.00000 -659.88221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200800 UPDECI: Nonbond update at step 200820 UPDECI: Nonbond update at step 200840 UPDECI: Nonbond update at step 200860 UPDECI: Nonbond update at step 200880 DYNA> 200900 401.80000 -3795.24362 2064.40067 -5859.64429 302.56405 DYNA PROP> 21.38577 -3773.78793 2123.48640 21.45568 2834.85266 DYNA INTERN> 678.86243 920.62559 0.00000 394.04400 285.51766 DYNA EXTERN> -1874.31271 -3728.43696 0.00000 -2535.94429 0.00000 DYNA PRESS> 0.00000 -1889.90177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200900 UPDECI: Nonbond update at step 200920 UPDECI: Nonbond update at step 200940 UPDECI: Nonbond update at step 200960 UPDECI: Nonbond update at step 200980 DYNA> 201000 402.00000 -3793.96564 2025.42582 -5819.39146 296.85179 DYNA PROP> 21.73053 -3775.13644 2086.32980 18.82920 2314.49019 DYNA INTERN> 679.23921 913.45255 0.00000 388.16249 304.37114 DYNA EXTERN> -1876.65677 -3686.20983 0.00000 -2541.75026 0.00000 DYNA PRESS> 0.00000 -1542.99346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 402.00000 -3794.44818 2032.90920 -5827.35738 297.94858 AVER PROP> 21.35731 -3774.59149 2092.48950 19.85669 2071.53031 AVER INTERN> 669.17011 935.95723 0.00000 384.48082 308.89809 AVER EXTERN> -1858.31253 -3733.45126 0.00000 -2534.09983 0.00000 AVER PRESS> 0.00000 -1381.02020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 402.00000 1.14648 25.36069 25.98193 3.71693 FLUC PROP> 0.22115 0.56087 24.81933 1.13733 743.24244 FLUC INTERN> 17.25999 21.78551 0.00000 14.44086 12.75933 FLUC EXTERN> 17.56361 16.22277 0.00000 5.57617 0.00000 FLUC PRESS> 0.00000 495.49496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44471644E-03 1.44471644E-03 E AT STEP 0 : -3775.3146 -3775.3146 CORR. COEFFICIENT : 0.74358851 0.74358851 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 201000 402.00000 -3793.96564 2025.42582 -5819.39146 296.85179 DYNA PROP> 21.73053 -3781.26329 2086.32980 12.70235 2314.49019 DYNA INTERN> 679.23921 913.45255 0.00000 388.16249 304.37114 DYNA EXTERN> -1876.65677 -3686.20983 0.00000 -2541.75026 0.00000 DYNA PRESS> 0.00000 -1542.99346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201000 UPDECI: Nonbond update at step 201020 UPDECI: Nonbond update at step 201040 UPDECI: Nonbond update at step 201060 UPDECI: Nonbond update at step 201080 DYNA> 201100 402.20000 -3794.46874 2027.36371 -5821.83245 297.13582 DYNA PROP> 21.65663 -3775.32904 2088.43381 19.13969 2270.08157 DYNA INTERN> 665.54212 937.52563 0.00000 385.08893 321.27672 DYNA EXTERN> -1853.71319 -3732.48189 0.00000 -2545.07076 0.00000 DYNA PRESS> 0.00000 -1513.38771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201100 UPDECI: Nonbond update at step 201120 UPDECI: Nonbond update at step 201140 UPDECI: Nonbond update at step 201160 UPDECI: Nonbond update at step 201180 DYNA> 201200 402.40000 -3794.70126 2058.87261 -5853.57386 301.75384 DYNA PROP> 21.48913 -3774.97858 2118.93646 19.72268 1816.93818 DYNA INTERN> 686.03887 888.34863 0.00000 358.05695 311.16601 DYNA EXTERN> -1856.68097 -3702.41370 0.00000 -2538.08966 0.00000 DYNA PRESS> 0.00000 -1211.29212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 201200 402.40000 -3794.70126 2058.87261 -5853.57386 301.75384 DYNA PROP> 21.48913 -3775.17309 2118.93646 19.52816 1816.93818 DYNA INTERN> 686.03887 888.34863 0.00000 358.05695 311.16601 DYNA EXTERN> -1856.68097 -3702.41370 0.00000 -2538.08966 0.00000 DYNA PRESS> 0.00000 -1211.29212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201200 UPDECI: Nonbond update at step 201220 UPDECI: Nonbond update at step 201240 UPDECI: Nonbond update at step 201260 UPDECI: Nonbond update at step 201280 DYNA> 201300 402.60000 -3792.98208 2038.67421 -5831.65630 298.79351 DYNA PROP> 21.48163 -3774.06732 2099.66212 18.91476 1710.23132 DYNA INTERN> 680.13627 931.55577 0.00000 385.63791 280.85743 DYNA EXTERN> -1862.89785 -3712.75633 0.00000 -2534.18950 0.00000 DYNA PRESS> 0.00000 -1140.15421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201300 UPDECI: Nonbond update at step 201320 UPDECI: Nonbond update at step 201340 UPDECI: Nonbond update at step 201360 UPDECI: Nonbond update at step 201380 DYNA> 201400 402.80000 -3793.28470 2041.63003 -5834.91473 299.22673 DYNA PROP> 21.64019 -3773.81071 2102.17553 19.47399 3010.74985 DYNA INTERN> 692.91264 966.79795 0.00000 361.79548 313.29955 DYNA EXTERN> -1916.16387 -3720.96513 0.00000 -2532.59135 0.00000 DYNA PRESS> 0.00000 -2007.16657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 201400 402.80000 -3793.28470 2041.63003 -5834.91473 299.22673 DYNA PROP> 21.64019 -3767.36286 2102.17553 25.92184 3010.74985 DYNA INTERN> 692.91264 966.79795 0.00000 361.79548 313.29955 DYNA EXTERN> -1916.16387 -3720.96513 0.00000 -2532.59135 0.00000 DYNA PRESS> 0.00000 -2007.16657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201400 UPDECI: Nonbond update at step 201420 UPDECI: Nonbond update at step 201440 UPDECI: Nonbond update at step 201460 UPDECI: Nonbond update at step 201480 DYNA> 201500 403.00000 -3795.04006 2042.75803 -5837.79809 299.39205 DYNA PROP> 21.18037 -3774.25480 2101.22493 20.78526 2154.93816 DYNA INTERN> 668.67241 954.67922 0.00000 379.63282 293.75589 DYNA EXTERN> -1869.91382 -3745.06981 0.00000 -2519.55480 0.00000 DYNA PRESS> 0.00000 -1436.62544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201500 UPDECI: Nonbond update at step 201520 UPDECI: Nonbond update at step 201540 UPDECI: Nonbond update at step 201560 UPDECI: Nonbond update at step 201580 DYNA> 201600 403.20000 -3792.85505 2032.30758 -5825.16262 297.86040 DYNA PROP> 21.74308 -3774.87421 2093.31534 17.98084 1981.67662 DYNA INTERN> 666.72070 985.05752 0.00000 378.72538 290.98659 DYNA EXTERN> -1865.28484 -3746.16905 0.00000 -2535.19893 0.00000 DYNA PRESS> 0.00000 -1321.11775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 201600 403.20000 -3792.85505 2032.30758 -5825.16262 297.86040 DYNA PROP> 21.74308 -3775.60198 2093.31534 17.25307 1981.67662 DYNA INTERN> 666.72070 985.05752 0.00000 378.72538 290.98659 DYNA EXTERN> -1865.28484 -3746.16905 0.00000 -2535.19893 0.00000 DYNA PRESS> 0.00000 -1321.11775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201600 UPDECI: Nonbond update at step 201620 UPDECI: Nonbond update at step 201640 UPDECI: Nonbond update at step 201660 UPDECI: Nonbond update at step 201680 DYNA> 201700 403.40000 -3795.15053 2050.17445 -5845.32498 300.47902 DYNA PROP> 21.41106 -3775.23055 2109.07533 19.91998 1813.31338 DYNA INTERN> 671.31204 894.76741 0.00000 380.93049 317.42338 DYNA EXTERN> -1861.71544 -3691.56532 0.00000 -2556.47754 0.00000 DYNA PRESS> 0.00000 -1208.87559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201700 UPDECI: Nonbond update at step 201720 UPDECI: Nonbond update at step 201740 UPDECI: Nonbond update at step 201760 UPDECI: Nonbond update at step 201780 DYNA> 201800 403.60000 -3793.34472 2029.41434 -5822.75906 297.43636 DYNA PROP> 21.60554 -3775.09444 2089.52717 18.25028 566.93021 DYNA INTERN> 662.35935 939.23821 0.00000 389.32560 319.92283 DYNA EXTERN> -1840.66724 -3757.94816 0.00000 -2534.98966 0.00000 DYNA PRESS> 0.00000 -377.95347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 201800 403.60000 -3793.34472 2029.41434 -5822.75906 297.43636 DYNA PROP> 21.60554 -3781.75313 2089.52717 11.59159 566.93021 DYNA INTERN> 662.35935 939.23821 0.00000 389.32560 319.92283 DYNA EXTERN> -1840.66724 -3757.94816 0.00000 -2534.98966 0.00000 DYNA PRESS> 0.00000 -377.95347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201800 UPDECI: Nonbond update at step 201820 UPDECI: Nonbond update at step 201840 UPDECI: Nonbond update at step 201860 UPDECI: Nonbond update at step 201880 DYNA> 201900 403.80000 -3795.18414 2070.23119 -5865.41533 303.41859 DYNA PROP> 21.12470 -3773.88642 2127.96577 21.29772 2755.03350 DYNA INTERN> 665.89092 939.32998 0.00000 378.69121 298.40914 DYNA EXTERN> -1860.82274 -3737.13235 0.00000 -2549.78148 0.00000 DYNA PRESS> 0.00000 -1836.68900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 201900 UPDECI: Nonbond update at step 201920 UPDECI: Nonbond update at step 201940 UPDECI: Nonbond update at step 201960 UPDECI: Nonbond update at step 201980 DYNA> 202000 404.00000 -3792.58170 2031.40945 -5823.99116 297.72877 DYNA PROP> 21.72068 -3773.58013 2091.84210 19.00158 1594.79572 DYNA INTERN> 677.38325 940.24367 0.00000 358.23174 326.68382 DYNA EXTERN> -1857.91967 -3721.80331 0.00000 -2546.81067 0.00000 DYNA PRESS> 0.00000 -1063.19714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 404.00000 -3794.37739 2037.77304 -5832.15043 298.66144 AVER PROP> 21.42156 -3774.49580 2097.40865 19.88159 2116.21602 AVER INTERN> 672.57005 933.71688 0.00000 380.16784 306.67107 AVER EXTERN> -1863.99186 -3721.85080 0.00000 -2539.43360 0.00000 AVER PRESS> 0.00000 -1410.81068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 404.00000 1.20287 27.30754 27.92377 4.00227 FLUC PROP> 0.20935 0.61966 26.72682 1.10688 702.12964 FLUC INTERN> 16.78851 21.09515 0.00000 12.11803 12.96150 FLUC EXTERN> 19.04290 21.61739 0.00000 11.53586 0.00000 FLUC PRESS> 0.00000 468.08643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.32255315E-04 6.32255315E-04 E AT STEP 0 : -3774.8122 -3774.8122 CORR. COEFFICIENT : 0.29454317 0.29454317 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 202000 404.00000 -3792.58170 2031.40945 -5823.99116 297.72877 DYNA PROP> 21.72068 -3769.95769 2091.84210 22.62401 1594.79572 DYNA INTERN> 677.38325 940.24367 0.00000 358.23174 326.68382 DYNA EXTERN> -1857.91967 -3721.80331 0.00000 -2546.81067 0.00000 DYNA PRESS> 0.00000 -1063.19714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202000 UPDECI: Nonbond update at step 202020 UPDECI: Nonbond update at step 202040 UPDECI: Nonbond update at step 202060 UPDECI: Nonbond update at step 202080 DYNA> 202100 404.20000 -3793.69799 1993.19874 -5786.89672 292.12851 DYNA PROP> 21.51950 -3773.56813 2052.68523 20.12986 4011.45467 DYNA INTERN> 686.54063 936.95416 0.00000 390.37896 295.16211 DYNA EXTERN> -1835.03833 -3716.19192 0.00000 -2544.70233 0.00000 DYNA PRESS> 0.00000 -2674.30311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202100 UPDECI: Nonbond update at step 202120 UPDECI: Nonbond update at step 202140 UPDECI: Nonbond update at step 202160 UPDECI: Nonbond update at step 202180 DYNA> 202200 404.40000 -3794.03645 2043.82261 -5837.85905 299.54808 DYNA PROP> 21.34613 -3773.04200 2102.46726 20.99445 2866.37835 DYNA INTERN> 659.58654 907.37611 0.00000 399.41887 291.77420 DYNA EXTERN> -1862.05085 -3691.92103 0.00000 -2542.04289 0.00000 DYNA PRESS> 0.00000 -1910.91890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 202200 404.40000 -3794.03645 2043.82261 -5837.85905 299.54808 DYNA PROP> 21.34613 -3774.57162 2102.46726 19.46483 2866.37835 DYNA INTERN> 659.58654 907.37611 0.00000 399.41887 291.77420 DYNA EXTERN> -1862.05085 -3691.92103 0.00000 -2542.04289 0.00000 DYNA PRESS> 0.00000 -1910.91890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202200 UPDECI: Nonbond update at step 202220 UPDECI: Nonbond update at step 202240 UPDECI: Nonbond update at step 202260 UPDECI: Nonbond update at step 202280 DYNA> 202300 404.60000 -3792.09076 2029.02558 -5821.11634 297.37939 DYNA PROP> 21.59737 -3772.44450 2089.47660 19.64626 2076.50062 DYNA INTERN> 671.43531 957.32221 0.00000 353.98424 321.42803 DYNA EXTERN> -1876.75468 -3705.99240 0.00000 -2542.53907 0.00000 DYNA PRESS> 0.00000 -1384.33375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202300 UPDECI: Nonbond update at step 202320 UPDECI: Nonbond update at step 202340 UPDECI: Nonbond update at step 202360 UPDECI: Nonbond update at step 202380 DYNA> 202400 404.80000 -3793.61833 2048.35953 -5841.97787 300.21302 DYNA PROP> 21.18369 -3772.11389 2106.16150 21.50445 2127.68526 DYNA INTERN> 648.22283 949.44584 0.00000 371.00469 301.10393 DYNA EXTERN> -1873.89871 -3705.36718 0.00000 -2532.48927 0.00000 DYNA PRESS> 0.00000 -1418.45684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 202400 404.80000 -3793.61833 2048.35953 -5841.97787 300.21302 DYNA PROP> 21.18369 -3781.60109 2106.16150 12.01724 2127.68526 DYNA INTERN> 648.22283 949.44584 0.00000 371.00469 301.10393 DYNA EXTERN> -1873.89871 -3705.36718 0.00000 -2532.48927 0.00000 DYNA PRESS> 0.00000 -1418.45684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202400 UPDECI: Nonbond update at step 202420 UPDECI: Nonbond update at step 202440 UPDECI: Nonbond update at step 202460 UPDECI: Nonbond update at step 202480 DYNA> 202500 405.00000 -3790.47939 2038.89689 -5829.37628 298.82615 DYNA PROP> 21.54913 -3771.67938 2099.15916 18.80001 563.83887 DYNA INTERN> 640.12875 953.40348 0.00000 359.31934 317.16976 DYNA EXTERN> -1856.13287 -3719.83247 0.00000 -2523.43227 0.00000 DYNA PRESS> 0.00000 -375.89258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202500 UPDECI: Nonbond update at step 202520 UPDECI: Nonbond update at step 202540 UPDECI: Nonbond update at step 202560 UPDECI: Nonbond update at step 202580 DYNA> 202600 405.20000 -3791.31255 1985.92473 -5777.23728 291.06241 DYNA PROP> 21.52243 -3771.85530 2045.38325 19.45725 2145.53561 DYNA INTERN> 682.58381 987.82371 0.00000 372.94899 300.09846 DYNA EXTERN> -1876.81352 -3713.61663 0.00000 -2530.26210 0.00000 DYNA PRESS> 0.00000 -1430.35707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 202600 405.20000 -3791.31255 1985.92473 -5777.23728 291.06241 DYNA PROP> 21.52243 -3770.47391 2045.38325 20.83864 2145.53561 DYNA INTERN> 682.58381 987.82371 0.00000 372.94899 300.09846 DYNA EXTERN> -1876.81352 -3713.61663 0.00000 -2530.26210 0.00000 DYNA PRESS> 0.00000 -1430.35707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202600 UPDECI: Nonbond update at step 202620 UPDECI: Nonbond update at step 202640 UPDECI: Nonbond update at step 202660 UPDECI: Nonbond update at step 202680 DYNA> 202700 405.40000 -3790.46531 2021.83955 -5812.30486 296.32618 DYNA PROP> 21.69047 -3771.41491 2081.94049 19.05040 2240.37193 DYNA INTERN> 692.20486 936.55865 0.00000 382.23650 316.01369 DYNA EXTERN> -1881.15404 -3724.74000 0.00000 -2533.42452 0.00000 DYNA PRESS> 0.00000 -1493.58128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202700 UPDECI: Nonbond update at step 202720 UPDECI: Nonbond update at step 202740 UPDECI: Nonbond update at step 202760 UPDECI: Nonbond update at step 202780 DYNA> 202800 405.60000 -3790.32678 2040.59528 -5830.92205 299.07507 DYNA PROP> 21.29048 -3770.72820 2099.69584 19.59858 3408.22176 DYNA INTERN> 678.85925 947.46782 0.00000 382.21830 308.07887 DYNA EXTERN> -1921.46899 -3688.77546 0.00000 -2537.30184 0.00000 DYNA PRESS> 0.00000 -2272.14784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 202800 405.60000 -3790.32678 2040.59528 -5830.92205 299.07507 DYNA PROP> 21.29048 -3765.76164 2099.69584 24.56513 3408.22176 DYNA INTERN> 678.85925 947.46782 0.00000 382.21830 308.07887 DYNA EXTERN> -1921.46899 -3688.77546 0.00000 -2537.30184 0.00000 DYNA PRESS> 0.00000 -2272.14784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202800 UPDECI: Nonbond update at step 202820 UPDECI: Nonbond update at step 202840 UPDECI: Nonbond update at step 202860 UPDECI: Nonbond update at step 202880 DYNA> 202900 405.80000 -3789.39417 1994.36599 -5783.76015 292.29958 DYNA PROP> 21.54056 -3770.76160 2054.72334 18.63256 2268.01200 DYNA INTERN> 669.19218 962.77154 0.00000 376.17061 305.66800 DYNA EXTERN> -1865.67181 -3702.97168 0.00000 -2528.91900 0.00000 DYNA PRESS> 0.00000 -1512.00800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 202900 UPDECI: Nonbond update at step 202920 UPDECI: Nonbond update at step 202940 UPDECI: Nonbond update at step 202960 UPDECI: Nonbond update at step 202980 DYNA> 203000 406.00000 -3792.33747 2065.64432 -5857.98179 302.74632 DYNA PROP> 20.82181 -3770.65465 2123.15021 21.68282 2423.49219 DYNA INTERN> 641.64237 945.73453 0.00000 353.41651 326.15702 DYNA EXTERN> -1881.13358 -3712.98736 0.00000 -2530.81127 0.00000 DYNA PRESS> 0.00000 -1615.66146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 406.00000 -3791.77569 2036.04728 -5827.82297 298.40850 AVER PROP> 21.41902 -3771.95368 2095.51774 19.82201 2064.63368 AVER INTERN> 673.27047 940.81658 0.00000 375.46812 302.16225 AVER EXTERN> -1865.51346 -3720.29060 0.00000 -2533.73633 0.00000 AVER PRESS> 0.00000 -1376.42245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 406.00000 1.48881 25.16106 25.78886 3.68767 FLUC PROP> 0.21816 0.95925 24.51671 1.17984 727.93668 FLUC INTERN> 18.10540 21.57195 0.00000 14.66049 11.99775 FLUC EXTERN> 18.48724 18.31361 0.00000 7.23178 0.00000 FLUC PRESS> 0.00000 485.29112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.18165638E-03 3.18165638E-03 E AT STEP 0 : -3773.5461 -3773.5461 CORR. COEFFICIENT : 0.95748027 0.95748027 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 203000 406.00000 -3792.33747 2065.64432 -5857.98179 302.74632 DYNA PROP> 20.82181 -3777.79749 2123.15021 14.53998 2423.49219 DYNA INTERN> 641.64237 945.73453 0.00000 353.41651 326.15702 DYNA EXTERN> -1881.13358 -3712.98736 0.00000 -2530.81127 0.00000 DYNA PRESS> 0.00000 -1615.66146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203000 UPDECI: Nonbond update at step 203020 UPDECI: Nonbond update at step 203040 UPDECI: Nonbond update at step 203060 UPDECI: Nonbond update at step 203080 DYNA> 203100 406.20000 -3788.43069 2002.67459 -5791.10528 293.51731 DYNA PROP> 21.76882 -3771.15691 2064.18512 17.27378 2969.46958 DYNA INTERN> 682.04662 947.20815 0.00000 378.53784 300.11216 DYNA EXTERN> -1865.90784 -3711.93389 0.00000 -2521.16831 0.00000 DYNA PRESS> 0.00000 -1979.64639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203100 UPDECI: Nonbond update at step 203120 UPDECI: Nonbond update at step 203140 UPDECI: Nonbond update at step 203160 UPDECI: Nonbond update at step 203180 DYNA> 203200 406.40000 -3791.94751 2058.60321 -5850.55072 301.71436 DYNA PROP> 21.26389 -3771.71538 2117.40561 20.23213 1308.03730 DYNA INTERN> 652.56120 927.64078 0.00000 371.52600 319.47565 DYNA EXTERN> -1871.12982 -3711.43613 0.00000 -2539.18840 0.00000 DYNA PRESS> 0.00000 -872.02486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 203200 406.40000 -3791.94751 2058.60321 -5850.55072 301.71436 DYNA PROP> 21.26389 -3766.92325 2117.40561 25.02426 1308.03730 DYNA INTERN> 652.56120 927.64078 0.00000 371.52600 319.47565 DYNA EXTERN> -1871.12982 -3711.43613 0.00000 -2539.18840 0.00000 DYNA PRESS> 0.00000 -872.02486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203200 UPDECI: Nonbond update at step 203220 UPDECI: Nonbond update at step 203240 UPDECI: Nonbond update at step 203260 UPDECI: Nonbond update at step 203280 DYNA> 203300 406.60000 -3790.95871 2012.51165 -5803.47036 294.95906 DYNA PROP> 21.34653 -3772.25264 2072.56998 18.70607 2165.35367 DYNA INTERN> 645.30106 978.93120 0.00000 390.61523 283.55570 DYNA EXTERN> -1854.66836 -3698.19159 0.00000 -2549.01360 0.00000 DYNA PRESS> 0.00000 -1443.56911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203300 UPDECI: Nonbond update at step 203320 UPDECI: Nonbond update at step 203340 UPDECI: Nonbond update at step 203360 UPDECI: Nonbond update at step 203380 DYNA> 203400 406.80000 -3792.21052 2020.52094 -5812.73145 296.13292 DYNA PROP> 21.16348 -3772.65700 2078.72010 19.55352 2941.35492 DYNA INTERN> 664.00244 936.40059 0.00000 356.86166 325.36164 DYNA EXTERN> -1862.41984 -3675.51875 0.00000 -2557.41919 0.00000 DYNA PRESS> 0.00000 -1960.90328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 203400 406.80000 -3792.21052 2020.52094 -5812.73145 296.13292 DYNA PROP> 21.16348 -3767.59528 2078.72010 24.61524 2941.35492 DYNA INTERN> 664.00244 936.40059 0.00000 356.86166 325.36164 DYNA EXTERN> -1862.41984 -3675.51875 0.00000 -2557.41919 0.00000 DYNA PRESS> 0.00000 -1960.90328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203400 UPDECI: Nonbond update at step 203420 UPDECI: Nonbond update at step 203440 UPDECI: Nonbond update at step 203460 UPDECI: Nonbond update at step 203480 DYNA> 203500 407.00000 -3793.08673 2059.25106 -5852.33779 301.80931 DYNA PROP> 20.70554 -3772.61547 2116.09591 20.47126 1099.43560 DYNA INTERN> 627.59089 965.05344 0.00000 395.07126 293.03351 DYNA EXTERN> -1843.10671 -3743.11894 0.00000 -2546.86124 0.00000 DYNA PRESS> 0.00000 -732.95706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203500 UPDECI: Nonbond update at step 203520 UPDECI: Nonbond update at step 203540 UPDECI: Nonbond update at step 203560 UPDECI: Nonbond update at step 203580 DYNA> 203600 407.20000 -3790.69021 1997.03205 -5787.72226 292.69033 DYNA PROP> 21.30176 -3772.56729 2055.88964 18.12293 2546.07857 DYNA INTERN> 679.12391 955.78230 0.00000 381.14499 301.41210 DYNA EXTERN> -1846.21755 -3706.37893 0.00000 -2552.58907 0.00000 DYNA PRESS> 0.00000 -1697.38571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 203600 407.20000 -3790.69021 1997.03205 -5787.72226 292.69033 DYNA PROP> 21.30176 -3770.82728 2055.88964 19.86293 2546.07857 DYNA INTERN> 679.12391 955.78230 0.00000 381.14499 301.41210 DYNA EXTERN> -1846.21755 -3706.37893 0.00000 -2552.58907 0.00000 DYNA PRESS> 0.00000 -1697.38571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203600 UPDECI: Nonbond update at step 203620 UPDECI: Nonbond update at step 203640 UPDECI: Nonbond update at step 203660 UPDECI: Nonbond update at step 203680 DYNA> 203700 407.40000 -3794.66492 2058.35448 -5853.01940 301.67791 DYNA PROP> 20.70666 -3772.21841 2114.12317 22.44651 2161.14309 DYNA INTERN> 628.91230 951.53672 0.00000 365.56829 295.40456 DYNA EXTERN> -1826.13187 -3708.36951 0.00000 -2559.93990 0.00000 DYNA PRESS> 0.00000 -1440.76206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203700 UPDECI: Nonbond update at step 203720 UPDECI: Nonbond update at step 203740 UPDECI: Nonbond update at step 203760 UPDECI: Nonbond update at step 203780 DYNA> 203800 407.60000 -3788.59807 1990.66577 -5779.26384 291.75727 DYNA PROP> 21.74542 -3772.90145 2052.48636 15.69662 2350.97099 DYNA INTERN> 666.23840 977.64730 0.00000 377.11002 314.92290 DYNA EXTERN> -1845.35628 -3714.30572 0.00000 -2555.52044 0.00000 DYNA PRESS> 0.00000 -1567.31399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 203800 407.60000 -3788.59807 1990.66577 -5779.26384 291.75727 DYNA PROP> 21.74542 -3769.05550 2052.48636 19.54257 2350.97099 DYNA INTERN> 666.23840 977.64730 0.00000 377.11002 314.92290 DYNA EXTERN> -1845.35628 -3714.30572 0.00000 -2555.52044 0.00000 DYNA PRESS> 0.00000 -1567.31399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203800 UPDECI: Nonbond update at step 203820 UPDECI: Nonbond update at step 203840 UPDECI: Nonbond update at step 203860 UPDECI: Nonbond update at step 203880 DYNA> 203900 407.80000 -3793.54873 2027.51991 -5821.06864 297.15871 DYNA PROP> 20.77347 -3772.77571 2084.52577 20.77302 2274.37428 DYNA INTERN> 661.12806 954.67683 0.00000 391.76841 306.50191 DYNA EXTERN> -1859.92417 -3720.24643 0.00000 -2554.97324 0.00000 DYNA PRESS> 0.00000 -1516.24952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 203900 UPDECI: Nonbond update at step 203920 UPDECI: Nonbond update at step 203940 UPDECI: Nonbond update at step 203960 UPDECI: Nonbond update at step 203980 DYNA> 204000 408.00000 -3791.22266 2002.05505 -5793.27771 293.42651 DYNA PROP> 21.50323 -3773.75773 2062.43539 17.46494 3084.63051 DYNA INTERN> 672.36671 967.59053 0.00000 380.39468 302.29332 DYNA EXTERN> -1839.12317 -3713.10312 0.00000 -2563.69667 0.00000 DYNA PRESS> 0.00000 -2056.42034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 408.00000 -3791.78917 2028.61162 -5820.40079 297.31871 AVER PROP> 21.20186 -3772.27709 2087.15592 19.51209 2120.23812 AVER INTERN> 661.01476 944.93150 0.00000 384.21334 300.72916 AVER EXTERN> -1850.54028 -3712.71482 0.00000 -2548.03445 0.00000 AVER PRESS> 0.00000 -1413.49208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 408.00000 1.39053 24.66835 25.45262 3.61546 FLUC PROP> 0.26930 0.72835 23.92933 1.39173 726.29627 FLUC INTERN> 17.91272 19.14238 0.00000 12.41804 11.58658 FLUC EXTERN> 19.94307 19.63489 0.00000 12.47303 0.00000 FLUC PRESS> 0.00000 484.19751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.98809134E-03 -1.98809134E-03 E AT STEP 0 : -3771.2820 -3771.2820 CORR. COEFFICIENT : -0.78796529 -0.78796529 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 204000 408.00000 -3791.22266 2002.05505 -5793.27771 293.42651 DYNA PROP> 21.50323 -3779.76960 2062.43539 11.45306 3084.63051 DYNA INTERN> 672.36671 967.59053 0.00000 380.39468 302.29332 DYNA EXTERN> -1839.12317 -3713.10312 0.00000 -2563.69667 0.00000 DYNA PRESS> 0.00000 -2056.42034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204000 UPDECI: Nonbond update at step 204020 UPDECI: Nonbond update at step 204040 UPDECI: Nonbond update at step 204060 UPDECI: Nonbond update at step 204080 DYNA> 204100 408.20000 -3792.32286 2049.38789 -5841.71075 300.36374 DYNA PROP> 21.24894 -3772.86338 2108.42227 19.45949 2216.10996 DYNA INTERN> 665.59443 949.88410 0.00000 369.56242 297.49409 DYNA EXTERN> -1841.00873 -3727.70679 0.00000 -2555.53026 0.00000 DYNA PRESS> 0.00000 -1477.40664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204100 UPDECI: Nonbond update at step 204120 UPDECI: Nonbond update at step 204140 UPDECI: Nonbond update at step 204160 UPDECI: Nonbond update at step 204180 DYNA> 204200 408.40000 -3791.34085 2059.92463 -5851.26548 301.90803 DYNA PROP> 21.45800 -3771.77620 2118.62113 19.56465 1833.13374 DYNA INTERN> 670.29134 903.38674 0.00000 386.04636 291.78728 DYNA EXTERN> -1848.59906 -3720.59773 0.00000 -2533.58041 0.00000 DYNA PRESS> 0.00000 -1222.08916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 204200 408.40000 -3791.34085 2059.92463 -5851.26548 301.90803 DYNA PROP> 21.45800 -3769.09033 2118.62113 22.25052 1833.13374 DYNA INTERN> 670.29134 903.38674 0.00000 386.04636 291.78728 DYNA EXTERN> -1848.59906 -3720.59773 0.00000 -2533.58041 0.00000 DYNA PRESS> 0.00000 -1222.08916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204200 UPDECI: Nonbond update at step 204220 UPDECI: Nonbond update at step 204240 UPDECI: Nonbond update at step 204260 UPDECI: Nonbond update at step 204280 DYNA> 204300 408.60000 -3791.32631 2055.56395 -5846.89026 301.26892 DYNA PROP> 21.14492 -3771.03412 2113.21472 20.29219 1396.34814 DYNA INTERN> 657.78315 953.02251 0.00000 373.21166 288.69220 DYNA EXTERN> -1868.15945 -3718.41415 0.00000 -2533.02618 0.00000 DYNA PRESS> 0.00000 -930.89876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204300 UPDECI: Nonbond update at step 204320 UPDECI: Nonbond update at step 204340 UPDECI: Nonbond update at step 204360 UPDECI: Nonbond update at step 204380 DYNA> 204400 408.80000 -3792.33434 2046.80863 -5839.14297 299.98572 DYNA PROP> 20.89347 -3771.27666 2103.61010 21.05768 2034.35090 DYNA INTERN> 650.27383 944.23736 0.00000 367.51751 295.70249 DYNA EXTERN> -1834.43650 -3726.64581 0.00000 -2535.79185 0.00000 DYNA PRESS> 0.00000 -1356.23393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 204400 408.80000 -3792.33434 2046.80863 -5839.14297 299.98572 DYNA PROP> 20.89347 -3767.62242 2103.61010 24.71192 2034.35090 DYNA INTERN> 650.27383 944.23736 0.00000 367.51751 295.70249 DYNA EXTERN> -1834.43650 -3726.64581 0.00000 -2535.79185 0.00000 DYNA PRESS> 0.00000 -1356.23393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204400 UPDECI: Nonbond update at step 204420 UPDECI: Nonbond update at step 204440 UPDECI: Nonbond update at step 204460 UPDECI: Nonbond update at step 204480 DYNA> 204500 409.00000 -3790.74299 2033.62357 -5824.36657 298.05328 DYNA PROP> 20.98309 -3771.79421 2091.82389 18.94878 2107.64455 DYNA INTERN> 648.88300 921.72857 0.00000 382.55952 321.93094 DYNA EXTERN> -1842.97012 -3719.48728 0.00000 -2537.01120 0.00000 DYNA PRESS> 0.00000 -1405.09637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204500 UPDECI: Nonbond update at step 204520 UPDECI: Nonbond update at step 204540 UPDECI: Nonbond update at step 204560 UPDECI: Nonbond update at step 204580 DYNA> 204600 409.20000 -3791.71799 2061.31086 -5853.02885 302.11120 DYNA PROP> 20.71040 -3771.50351 2118.25782 20.21448 1028.28407 DYNA INTERN> 642.59495 944.49143 0.00000 401.62681 291.54086 DYNA EXTERN> -1886.37365 -3723.90819 0.00000 -2523.00106 0.00000 DYNA PRESS> 0.00000 -685.52271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 204600 409.20000 -3791.71799 2061.31086 -5853.02885 302.11120 DYNA PROP> 20.71040 -3772.23628 2118.25782 19.48171 1028.28407 DYNA INTERN> 642.59495 944.49143 0.00000 401.62681 291.54086 DYNA EXTERN> -1886.37365 -3723.90819 0.00000 -2523.00106 0.00000 DYNA PRESS> 0.00000 -685.52271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204600 UPDECI: Nonbond update at step 204620 UPDECI: Nonbond update at step 204640 UPDECI: Nonbond update at step 204660 UPDECI: Nonbond update at step 204680 DYNA> 204700 409.40000 -3790.84206 2027.49890 -5818.34097 297.15563 DYNA PROP> 21.10356 -3771.05555 2084.76724 19.78651 2567.36748 DYNA INTERN> 684.55905 919.07340 0.00000 389.95597 303.37171 DYNA EXTERN> -1887.05359 -3696.25217 0.00000 -2531.99534 0.00000 DYNA PRESS> 0.00000 -1711.57832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204700 UPDECI: Nonbond update at step 204720 UPDECI: Nonbond update at step 204740 UPDECI: Nonbond update at step 204760 UPDECI: Nonbond update at step 204780 DYNA> 204800 409.60000 -3788.94917 1991.43084 -5780.38001 291.86940 DYNA PROP> 21.28322 -3771.26476 2050.50124 17.68442 1176.13667 DYNA INTERN> 673.16218 950.27421 0.00000 385.87710 308.95503 DYNA EXTERN> -1842.44801 -3709.99124 0.00000 -2546.20928 0.00000 DYNA PRESS> 0.00000 -784.09111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 204800 409.60000 -3788.94917 1991.43084 -5780.38001 291.86940 DYNA PROP> 21.28322 -3762.76500 2050.50124 26.18417 1176.13667 DYNA INTERN> 673.16218 950.27421 0.00000 385.87710 308.95503 DYNA EXTERN> -1842.44801 -3709.99124 0.00000 -2546.20928 0.00000 DYNA PRESS> 0.00000 -784.09111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204800 UPDECI: Nonbond update at step 204820 UPDECI: Nonbond update at step 204840 UPDECI: Nonbond update at step 204860 UPDECI: Nonbond update at step 204880 DYNA> 204900 409.80000 -3791.88333 2069.34824 -5861.23158 303.28918 DYNA PROP> 20.78502 -3770.93739 2125.61165 20.94595 2214.55215 DYNA INTERN> 647.84799 945.44248 0.00000 380.17348 291.13092 DYNA EXTERN> -1865.80901 -3716.82635 0.00000 -2543.19108 0.00000 DYNA PRESS> 0.00000 -1476.36810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 204900 UPDECI: Nonbond update at step 204920 UPDECI: Nonbond update at step 204940 UPDECI: Nonbond update at step 204960 UPDECI: Nonbond update at step 204980 DYNA> 205000 410.00000 -3789.64469 2034.52672 -5824.17140 298.18565 DYNA PROP> 21.28002 -3770.73435 2092.72434 18.91034 2403.59834 DYNA INTERN> 672.01493 938.66120 0.00000 404.07951 297.60916 DYNA EXTERN> -1837.75481 -3768.54410 0.00000 -2530.23729 0.00000 DYNA PRESS> 0.00000 -1602.39889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 410.00000 -3790.89241 2038.38188 -5829.27429 298.75067 AVER PROP> 21.16320 -3771.51851 2096.49386 19.37389 2065.42296 AVER INTERN> 662.35114 945.54157 0.00000 383.56477 303.32837 AVER EXTERN> -1859.74304 -3725.56291 0.00000 -2538.75420 0.00000 AVER PRESS> 0.00000 -1376.94864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 410.00000 1.26831 24.11328 24.62604 3.53411 FLUC PROP> 0.21075 0.70058 23.49467 1.08363 764.30083 FLUC INTERN> 17.00181 19.02606 0.00000 12.84630 12.12251 FLUC EXTERN> 21.57404 16.41878 0.00000 9.32437 0.00000 FLUC PRESS> 0.00000 509.53389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.93925995E-03 1.93925995E-03 E AT STEP 0 : -3772.4891 -3772.4891 CORR. COEFFICIENT : 0.79907564 0.79907564 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 205000 410.00000 -3789.64469 2034.52672 -5824.17140 298.18565 DYNA PROP> 21.28002 -3769.81886 2092.72434 19.82583 2403.59834 DYNA INTERN> 672.01493 938.66120 0.00000 404.07951 297.60916 DYNA EXTERN> -1837.75481 -3768.54410 0.00000 -2530.23729 0.00000 DYNA PRESS> 0.00000 -1602.39889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205000 UPDECI: Nonbond update at step 205020 UPDECI: Nonbond update at step 205040 UPDECI: Nonbond update at step 205060 UPDECI: Nonbond update at step 205080 DYNA> 205100 410.20000 -3788.70586 2018.65068 -5807.35654 295.85881 DYNA PROP> 21.52476 -3771.23092 2078.41163 17.47494 2617.09573 DYNA INTERN> 674.39717 930.56960 0.00000 395.31832 302.91080 DYNA EXTERN> -1858.52240 -3708.33354 0.00000 -2543.69649 0.00000 DYNA PRESS> 0.00000 -1744.73049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205100 UPDECI: Nonbond update at step 205120 UPDECI: Nonbond update at step 205140 UPDECI: Nonbond update at step 205160 UPDECI: Nonbond update at step 205180 DYNA> 205200 410.40000 -3791.32189 2022.39352 -5813.71541 296.40737 DYNA PROP> 21.00498 -3771.23982 2080.15815 20.08206 2158.72864 DYNA INTERN> 658.57301 962.48732 0.00000 392.72847 295.84125 DYNA EXTERN> -1862.17962 -3721.87221 0.00000 -2539.29363 0.00000 DYNA PRESS> 0.00000 -1439.15243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 205200 410.40000 -3791.32189 2022.39352 -5813.71541 296.40737 DYNA PROP> 21.00498 -3775.30012 2080.15815 16.02176 2158.72864 DYNA INTERN> 658.57301 962.48732 0.00000 392.72847 295.84125 DYNA EXTERN> -1862.17962 -3721.87221 0.00000 -2539.29363 0.00000 DYNA PRESS> 0.00000 -1439.15243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205200 UPDECI: Nonbond update at step 205220 UPDECI: Nonbond update at step 205240 UPDECI: Nonbond update at step 205260 UPDECI: Nonbond update at step 205280 DYNA> 205300 410.60000 -3788.79089 1976.42375 -5765.21463 289.66992 DYNA PROP> 21.50514 -3771.27114 2036.04809 17.51974 2053.16690 DYNA INTERN> 673.64861 979.12241 0.00000 392.49369 312.47792 DYNA EXTERN> -1841.31543 -3720.23004 0.00000 -2561.41180 0.00000 DYNA PRESS> 0.00000 -1368.77793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205300 UPDECI: Nonbond update at step 205320 UPDECI: Nonbond update at step 205340 UPDECI: Nonbond update at step 205360 UPDECI: Nonbond update at step 205380 DYNA> 205400 410.80000 -3790.22712 2029.64873 -5819.87585 297.47072 DYNA PROP> 21.48831 -3771.84250 2089.23414 18.38462 3157.00987 DYNA INTERN> 707.02936 914.83655 0.00000 405.92495 295.42806 DYNA EXTERN> -1844.60124 -3742.66516 0.00000 -2555.82838 0.00000 DYNA PRESS> 0.00000 -2104.67325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 205400 410.80000 -3790.22712 2029.64873 -5819.87585 297.47072 DYNA PROP> 21.48831 -3766.05413 2089.23414 24.17299 3157.00987 DYNA INTERN> 707.02936 914.83655 0.00000 405.92495 295.42806 DYNA EXTERN> -1844.60124 -3742.66516 0.00000 -2555.82838 0.00000 DYNA PRESS> 0.00000 -2104.67325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205400 UPDECI: Nonbond update at step 205420 UPDECI: Nonbond update at step 205440 UPDECI: Nonbond update at step 205460 UPDECI: Nonbond update at step 205480 DYNA> 205500 411.00000 -3789.98765 2041.58880 -5831.57645 299.22068 DYNA PROP> 21.49404 -3771.52739 2101.43673 18.46027 3534.83509 DYNA INTERN> 666.01958 940.68623 0.00000 389.98960 285.24817 DYNA EXTERN> -1866.07682 -3713.30613 0.00000 -2534.13709 0.00000 DYNA PRESS> 0.00000 -2356.55673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205500 UPDECI: Nonbond update at step 205520 UPDECI: Nonbond update at step 205540 UPDECI: Nonbond update at step 205560 UPDECI: Nonbond update at step 205580 DYNA> 205600 411.20000 -3791.28683 2054.40415 -5845.69098 301.09894 DYNA PROP> 20.88096 -3770.07102 2111.44557 21.21581 796.29570 DYNA INTERN> 648.23808 924.52708 0.00000 397.35129 282.01676 DYNA EXTERN> -1833.11421 -3741.83449 0.00000 -2522.87550 0.00000 DYNA PRESS> 0.00000 -530.86380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 205600 411.20000 -3791.28683 2054.40415 -5845.69098 301.09894 DYNA PROP> 20.88096 -3774.69761 2111.44557 16.58922 796.29570 DYNA INTERN> 648.23808 924.52708 0.00000 397.35129 282.01676 DYNA EXTERN> -1833.11421 -3741.83449 0.00000 -2522.87550 0.00000 DYNA PRESS> 0.00000 -530.86380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205600 UPDECI: Nonbond update at step 205620 UPDECI: Nonbond update at step 205640 UPDECI: Nonbond update at step 205660 UPDECI: Nonbond update at step 205680 DYNA> 205700 411.40000 -3789.08275 2018.12214 -5807.20489 295.78135 DYNA PROP> 21.51516 -3770.40005 2078.03380 18.68270 1608.85573 DYNA INTERN> 682.80104 938.17525 0.00000 367.45002 314.06696 DYNA EXTERN> -1861.16118 -3693.80824 0.00000 -2554.72873 0.00000 DYNA PRESS> 0.00000 -1072.57048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205700 UPDECI: Nonbond update at step 205720 UPDECI: Nonbond update at step 205740 UPDECI: Nonbond update at step 205760 UPDECI: Nonbond update at step 205780 DYNA> 205800 411.60000 -3792.37059 2053.52041 -5845.89101 300.96941 DYNA PROP> 21.12317 -3770.95598 2110.76244 21.41461 1569.87341 DYNA INTERN> 653.95679 934.45367 0.00000 382.52931 306.18846 DYNA EXTERN> -1873.54168 -3696.78318 0.00000 -2552.69438 0.00000 DYNA PRESS> 0.00000 -1046.58228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 205800 411.60000 -3792.37059 2053.52041 -5845.89101 300.96941 DYNA PROP> 21.12317 -3773.21983 2110.76244 19.15076 1569.87341 DYNA INTERN> 653.95679 934.45367 0.00000 382.52931 306.18846 DYNA EXTERN> -1873.54168 -3696.78318 0.00000 -2552.69438 0.00000 DYNA PRESS> 0.00000 -1046.58228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205800 UPDECI: Nonbond update at step 205820 UPDECI: Nonbond update at step 205840 UPDECI: Nonbond update at step 205860 UPDECI: Nonbond update at step 205880 DYNA> 205900 411.80000 -3788.77234 2034.99776 -5823.77010 298.25468 DYNA PROP> 21.66099 -3770.97308 2094.98741 17.79925 2241.16037 DYNA INTERN> 679.81298 928.34378 0.00000 407.47732 313.56799 DYNA EXTERN> -1858.17168 -3756.01816 0.00000 -2538.78233 0.00000 DYNA PRESS> 0.00000 -1494.10691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 205900 UPDECI: Nonbond update at step 205920 UPDECI: Nonbond update at step 205940 UPDECI: Nonbond update at step 205960 UPDECI: Nonbond update at step 205980 DYNA> 206000 412.00000 -3791.89143 2070.26643 -5862.15786 303.42375 DYNA PROP> 20.89915 -3769.01876 2126.35029 22.87268 2427.83872 DYNA INTERN> 665.53229 911.37775 0.00000 381.30198 318.15622 DYNA EXTERN> -1877.05317 -3729.92064 0.00000 -2531.55228 0.00000 DYNA PRESS> 0.00000 -1618.55915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 412.00000 -3790.38315 2038.70494 -5829.08809 298.79802 AVER PROP> 21.25790 -3770.91048 2097.11931 19.47267 2145.87401 AVER INTERN> 667.76735 940.53292 0.00000 384.47663 299.23028 AVER EXTERN> -1855.49521 -3724.20137 0.00000 -2541.39869 0.00000 AVER PRESS> 0.00000 -1430.58267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 412.00000 1.24174 25.41191 26.02465 3.72444 FLUC PROP> 0.22764 0.56605 24.76184 1.23265 787.77537 FLUC INTERN> 17.64745 19.16993 0.00000 11.85389 12.22236 FLUC EXTERN> 21.31391 21.02123 0.00000 10.23750 0.00000 FLUC PRESS> 0.00000 525.18358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.88175366E-04 7.88175366E-04 E AT STEP 0 : -3771.3050 -3771.3050 CORR. COEFFICIENT : 0.40195162 0.40195162 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 206000 412.00000 -3791.89143 2070.26643 -5862.15786 303.42375 DYNA PROP> 20.89915 -3773.49406 2126.35029 18.39737 2427.83872 DYNA INTERN> 665.53229 911.37775 0.00000 381.30198 318.15622 DYNA EXTERN> -1877.05317 -3729.92064 0.00000 -2531.55228 0.00000 DYNA PRESS> 0.00000 -1618.55915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206000 UPDECI: Nonbond update at step 206020 UPDECI: Nonbond update at step 206040 UPDECI: Nonbond update at step 206060 UPDECI: Nonbond update at step 206080 DYNA> 206100 412.20000 -3787.64393 2039.02211 -5826.66604 298.84450 DYNA PROP> 21.52503 -3768.86702 2098.52482 18.77691 2309.46633 DYNA INTERN> 691.69390 893.74688 0.00000 385.28052 301.38748 DYNA EXTERN> -1848.58942 -3724.72451 0.00000 -2525.46089 0.00000 DYNA PRESS> 0.00000 -1539.64422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206100 UPDECI: Nonbond update at step 206120 UPDECI: Nonbond update at step 206140 UPDECI: Nonbond update at step 206160 UPDECI: Nonbond update at step 206180 DYNA> 206200 412.40000 -3789.13602 2048.15176 -5837.28779 300.18257 DYNA PROP> 20.85345 -3767.39053 2104.77560 21.74550 1820.03829 DYNA INTERN> 643.28409 944.77481 0.00000 375.65404 305.71800 DYNA EXTERN> -1868.68260 -3723.12403 0.00000 -2514.91210 0.00000 DYNA PRESS> 0.00000 -1213.35886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 206200 412.40000 -3789.13602 2048.15176 -5837.28779 300.18257 DYNA PROP> 20.85345 -3763.95209 2104.77560 25.18394 1820.03829 DYNA INTERN> 643.28409 944.77481 0.00000 375.65404 305.71800 DYNA EXTERN> -1868.68260 -3723.12403 0.00000 -2514.91210 0.00000 DYNA PRESS> 0.00000 -1213.35886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206200 UPDECI: Nonbond update at step 206220 UPDECI: Nonbond update at step 206240 UPDECI: Nonbond update at step 206260 UPDECI: Nonbond update at step 206280 DYNA> 206300 412.60000 -3787.17349 2073.91630 -5861.08979 303.95869 DYNA PROP> 21.39181 -3767.28501 2133.23333 19.88848 1523.06306 DYNA INTERN> 668.55265 966.79398 0.00000 368.28239 287.89231 DYNA EXTERN> -1898.10282 -3739.73789 0.00000 -2514.77041 0.00000 DYNA PRESS> 0.00000 -1015.37538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206300 UPDECI: Nonbond update at step 206320 UPDECI: Nonbond update at step 206340 UPDECI: Nonbond update at step 206360 UPDECI: Nonbond update at step 206380 DYNA> 206400 412.80000 -3786.77968 2027.03700 -5813.81668 297.08793 DYNA PROP> 21.76204 -3767.53739 2087.59458 19.24229 1812.72829 DYNA INTERN> 683.55167 935.02227 0.00000 397.14861 296.79353 DYNA EXTERN> -1880.41695 -3720.55372 0.00000 -2525.36210 0.00000 DYNA PRESS> 0.00000 -1208.48553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 206400 412.80000 -3786.77968 2027.03700 -5813.81668 297.08793 DYNA PROP> 21.76204 -3765.55299 2087.59458 21.22669 1812.72829 DYNA INTERN> 683.55167 935.02227 0.00000 397.14861 296.79353 DYNA EXTERN> -1880.41695 -3720.55372 0.00000 -2525.36210 0.00000 DYNA PRESS> 0.00000 -1208.48553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206400 UPDECI: Nonbond update at step 206420 UPDECI: Nonbond update at step 206440 UPDECI: Nonbond update at step 206460 UPDECI: Nonbond update at step 206480 DYNA> 206500 413.00000 -3789.23866 2059.06558 -5848.30424 301.78213 DYNA PROP> 21.41504 -3767.80713 2117.35179 21.43153 2846.68123 DYNA INTERN> 670.02096 953.93814 0.00000 371.92481 297.22754 DYNA EXTERN> -1891.67675 -3726.65229 0.00000 -2523.08666 0.00000 DYNA PRESS> 0.00000 -1897.78749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206500 UPDECI: Nonbond update at step 206520 UPDECI: Nonbond update at step 206540 UPDECI: Nonbond update at step 206560 UPDECI: Nonbond update at step 206580 DYNA> 206600 413.20000 -3788.03119 2065.64982 -5853.68101 302.74713 DYNA PROP> 21.42093 -3767.31711 2124.77840 20.71407 532.57093 DYNA INTERN> 673.51849 939.08174 0.00000 367.45955 304.33595 DYNA EXTERN> -1889.53724 -3731.64812 0.00000 -2516.89139 0.00000 DYNA PRESS> 0.00000 -355.04728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 206600 413.20000 -3788.03119 2065.64982 -5853.68101 302.74713 DYNA PROP> 21.42093 -3773.48019 2124.77840 14.55100 532.57093 DYNA INTERN> 673.51849 939.08174 0.00000 367.45955 304.33595 DYNA EXTERN> -1889.53724 -3731.64812 0.00000 -2516.89139 0.00000 DYNA PRESS> 0.00000 -355.04728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206600 UPDECI: Nonbond update at step 206620 UPDECI: Nonbond update at step 206640 UPDECI: Nonbond update at step 206660 UPDECI: Nonbond update at step 206680 DYNA> 206700 413.40000 -3787.19110 2025.81261 -5813.00370 296.90848 DYNA PROP> 21.76688 -3769.01407 2086.93641 18.17702 3203.49655 DYNA INTERN> 713.99918 950.90861 0.00000 359.43253 316.39397 DYNA EXTERN> -1903.69589 -3717.15560 0.00000 -2532.88650 0.00000 DYNA PRESS> 0.00000 -2135.66437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206700 UPDECI: Nonbond update at step 206720 UPDECI: Nonbond update at step 206740 UPDECI: Nonbond update at step 206760 UPDECI: Nonbond update at step 206780 DYNA> 206800 413.60000 -3788.67828 2021.12623 -5809.80451 296.22164 DYNA PROP> 21.66559 -3769.59812 2081.29666 19.08016 3139.64061 DYNA INTERN> 696.44315 943.87626 0.00000 374.10429 315.73693 DYNA EXTERN> -1859.20477 -3742.26565 0.00000 -2538.49471 0.00000 DYNA PRESS> 0.00000 -2093.09374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 206800 413.60000 -3788.67828 2021.12623 -5809.80451 296.22164 DYNA PROP> 21.66559 -3767.84610 2081.29666 20.83218 3139.64061 DYNA INTERN> 696.44315 943.87626 0.00000 374.10429 315.73693 DYNA EXTERN> -1859.20477 -3742.26565 0.00000 -2538.49471 0.00000 DYNA PRESS> 0.00000 -2093.09374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206800 UPDECI: Nonbond update at step 206820 UPDECI: Nonbond update at step 206840 UPDECI: Nonbond update at step 206860 UPDECI: Nonbond update at step 206880 DYNA> 206900 413.80000 -3789.07161 2065.17215 -5854.24376 302.67712 DYNA PROP> 21.22442 -3768.92050 2124.07586 20.15111 2259.47443 DYNA INTERN> 656.05324 940.17926 0.00000 384.78619 295.50513 DYNA EXTERN> -1878.34142 -3716.43856 0.00000 -2535.98759 0.00000 DYNA PRESS> 0.00000 -1506.31629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 206900 UPDECI: Nonbond update at step 206920 UPDECI: Nonbond update at step 206940 UPDECI: Nonbond update at step 206960 UPDECI: Nonbond update at step 206980 DYNA> 207000 414.00000 -3789.51520 2065.84902 -5855.36423 302.77633 DYNA PROP> 21.32492 -3768.89658 2124.53929 20.61863 1727.81248 DYNA INTERN> 680.45614 920.27018 0.00000 367.85680 303.79053 DYNA EXTERN> -1867.75575 -3719.89557 0.00000 -2540.08656 0.00000 DYNA PRESS> 0.00000 -1151.87499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 414.00000 -3788.02523 2041.82185 -5829.84708 299.25484 AVER PROP> 21.45795 -3768.22663 2101.22360 19.79859 2096.19455 AVER INTERN> 678.81525 941.08677 0.00000 377.46270 300.00601 AVER EXTERN> -1873.73755 -3727.22414 0.00000 -2526.25612 0.00000 AVER PRESS> 0.00000 -1397.46303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 414.00000 1.36439 24.93267 25.71044 3.65420 FLUC PROP> 0.23538 0.78408 24.16917 1.26045 751.03052 FLUC INTERN> 18.57406 23.18644 0.00000 14.61169 12.14910 FLUC EXTERN> 18.33161 15.04260 0.00000 9.12371 0.00000 FLUC PRESS> 0.00000 500.68701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00278505E-03 -1.00278505E-03 E AT STEP 0 : -3767.7247 -3767.7247 CORR. COEFFICIENT : -0.36919513 -0.36919513 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 207000 414.00000 -3789.51520 2065.84902 -5855.36423 302.77633 DYNA PROP> 21.32492 -3771.24115 2124.53929 18.27406 1727.81248 DYNA INTERN> 680.45614 920.27018 0.00000 367.85680 303.79053 DYNA EXTERN> -1867.75575 -3719.89557 0.00000 -2540.08656 0.00000 DYNA PRESS> 0.00000 -1151.87499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207000 UPDECI: Nonbond update at step 207020 UPDECI: Nonbond update at step 207040 UPDECI: Nonbond update at step 207060 UPDECI: Nonbond update at step 207080 DYNA> 207100 414.20000 -3787.43736 2030.18277 -5817.62013 297.54899 DYNA PROP> 21.41524 -3768.69999 2090.13244 18.73737 467.84172 DYNA INTERN> 667.83676 947.75258 0.00000 351.74463 294.78726 DYNA EXTERN> -1853.35182 -3704.95456 0.00000 -2521.43497 0.00000 DYNA PRESS> 0.00000 -311.89448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207100 UPDECI: Nonbond update at step 207120 UPDECI: Nonbond update at step 207140 UPDECI: Nonbond update at step 207160 UPDECI: Nonbond update at step 207180 DYNA> 207200 414.40000 -3788.41090 2075.50012 -5863.91101 304.19082 DYNA PROP> 21.42482 -3768.37790 2134.23504 20.03300 -101.30640 DYNA INTERN> 662.18346 907.14149 0.00000 369.24896 306.28093 DYNA EXTERN> -1834.57202 -3747.77480 0.00000 -2526.41903 0.00000 DYNA PRESS> 0.00000 67.53760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 207200 414.40000 -3788.41090 2075.50012 -5863.91101 304.19082 DYNA PROP> 21.42482 -3772.06284 2134.23504 16.34805 -101.30640 DYNA INTERN> 662.18346 907.14149 0.00000 369.24896 306.28093 DYNA EXTERN> -1834.57202 -3747.77480 0.00000 -2526.41903 0.00000 DYNA PRESS> 0.00000 67.53760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207200 UPDECI: Nonbond update at step 207220 UPDECI: Nonbond update at step 207240 UPDECI: Nonbond update at step 207260 UPDECI: Nonbond update at step 207280 DYNA> 207300 414.60000 -3788.31219 2057.64448 -5845.95667 301.57385 DYNA PROP> 21.23322 -3767.96761 2116.10715 20.34458 2345.10421 DYNA INTERN> 662.87454 944.16629 0.00000 368.36706 308.39528 DYNA EXTERN> -1875.10108 -3736.46502 0.00000 -2518.19374 0.00000 DYNA PRESS> 0.00000 -1563.40281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207300 UPDECI: Nonbond update at step 207320 UPDECI: Nonbond update at step 207340 UPDECI: Nonbond update at step 207360 UPDECI: Nonbond update at step 207380 DYNA> 207400 414.80000 -3787.31359 2057.51631 -5844.82989 301.55506 DYNA PROP> 21.36048 -3768.26185 2116.53171 19.05173 2350.80494 DYNA INTERN> 667.20635 961.21761 0.00000 353.61566 305.47543 DYNA EXTERN> -1867.35170 -3744.37981 0.00000 -2520.61344 0.00000 DYNA PRESS> 0.00000 -1567.20329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 207400 414.80000 -3787.31359 2057.51631 -5844.82989 301.55506 DYNA PROP> 21.36048 -3765.60811 2116.53171 21.70548 2350.80494 DYNA INTERN> 667.20635 961.21761 0.00000 353.61566 305.47543 DYNA EXTERN> -1867.35170 -3744.37981 0.00000 -2520.61344 0.00000 DYNA PRESS> 0.00000 -1567.20329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207400 UPDECI: Nonbond update at step 207420 UPDECI: Nonbond update at step 207440 UPDECI: Nonbond update at step 207460 UPDECI: Nonbond update at step 207480 DYNA> 207500 415.00000 -3790.01451 2077.45710 -5867.47161 304.47764 DYNA PROP> 21.19860 -3769.39853 2135.52412 20.61598 1000.01341 DYNA INTERN> 673.62308 886.35559 0.00000 387.82582 290.73735 DYNA EXTERN> -1852.12011 -3713.89197 0.00000 -2540.00136 0.00000 DYNA PRESS> 0.00000 -666.67561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207500 UPDECI: Nonbond update at step 207520 UPDECI: Nonbond update at step 207540 UPDECI: Nonbond update at step 207560 UPDECI: Nonbond update at step 207580 DYNA> 207600 415.20000 -3788.84949 2020.00833 -5808.85782 296.05779 DYNA PROP> 21.46286 -3769.46092 2079.19455 19.38857 1771.95399 DYNA INTERN> 683.45262 933.92939 0.00000 354.16188 315.45646 DYNA EXTERN> -1842.57516 -3717.47063 0.00000 -2535.81239 0.00000 DYNA PRESS> 0.00000 -1181.30266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 207600 415.20000 -3788.84949 2020.00833 -5808.85782 296.05779 DYNA PROP> 21.46286 -3777.05480 2079.19455 11.79469 1771.95399 DYNA INTERN> 683.45262 933.92939 0.00000 354.16188 315.45646 DYNA EXTERN> -1842.57516 -3717.47063 0.00000 -2535.81239 0.00000 DYNA PRESS> 0.00000 -1181.30266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207600 UPDECI: Nonbond update at step 207620 UPDECI: Nonbond update at step 207640 UPDECI: Nonbond update at step 207660 UPDECI: Nonbond update at step 207680 DYNA> 207700 415.40000 -3788.16570 2071.84505 -5860.01075 303.65512 DYNA PROP> 21.47828 -3768.91245 2131.28388 19.25325 3570.59869 DYNA INTERN> 661.03663 928.17747 0.00000 369.24310 297.60325 DYNA EXTERN> -1881.40186 -3689.76215 0.00000 -2544.90718 0.00000 DYNA PRESS> 0.00000 -2380.39913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207700 UPDECI: Nonbond update at step 207720 UPDECI: Nonbond update at step 207740 UPDECI: Nonbond update at step 207760 UPDECI: Nonbond update at step 207780 DYNA> 207800 415.60000 -3789.54980 2037.83709 -5827.38689 298.67082 DYNA PROP> 21.15780 -3768.74321 2096.52587 20.80658 3426.15447 DYNA INTERN> 671.59856 946.38330 0.00000 367.09879 304.12259 DYNA EXTERN> -1877.34405 -3690.95389 0.00000 -2548.29219 0.00000 DYNA PRESS> 0.00000 -2284.10298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 207800 415.60000 -3789.54980 2037.83709 -5827.38689 298.67082 DYNA PROP> 21.15780 -3765.67589 2096.52587 23.87391 3426.15447 DYNA INTERN> 671.59856 946.38330 0.00000 367.09879 304.12259 DYNA EXTERN> -1877.34405 -3690.95389 0.00000 -2548.29219 0.00000 DYNA PRESS> 0.00000 -2284.10298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207800 UPDECI: Nonbond update at step 207820 UPDECI: Nonbond update at step 207840 UPDECI: Nonbond update at step 207860 UPDECI: Nonbond update at step 207880 DYNA> 207900 415.80000 -3790.43963 2037.74178 -5828.18141 298.65685 DYNA PROP> 21.23657 -3769.22495 2096.12939 21.21467 2833.49978 DYNA INTERN> 660.44921 971.28485 0.00000 363.74015 287.22920 DYNA EXTERN> -1808.21061 -3741.17454 0.00000 -2561.49967 0.00000 DYNA PRESS> 0.00000 -1888.99985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 207900 UPDECI: Nonbond update at step 207920 UPDECI: Nonbond update at step 207940 UPDECI: Nonbond update at step 207960 UPDECI: Nonbond update at step 207980 DYNA> 208000 416.00000 -3789.62216 2042.00864 -5831.63080 299.28222 DYNA PROP> 21.05851 -3769.29983 2100.73305 20.32233 2364.59394 DYNA INTERN> 651.03807 977.12404 0.00000 375.17386 289.70967 DYNA EXTERN> -1849.78066 -3708.36952 0.00000 -2566.52627 0.00000 DYNA PRESS> 0.00000 -1576.39596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 416.00000 -3788.52476 2032.19049 -5820.71525 297.84324 AVER PROP> 21.31602 -3768.80397 2091.35017 19.72079 2081.03611 AVER INTERN> 667.23485 947.25673 0.00000 367.69949 304.40072 AVER EXTERN> -1854.61757 -3715.10159 0.00000 -2537.58788 0.00000 AVER PRESS> 0.00000 -1387.35741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 416.00000 1.09693 25.61285 26.16083 3.75389 FLUC PROP> 0.20646 0.46341 25.09239 1.07400 804.41036 FLUC INTERN> 17.58927 20.95291 0.00000 12.40445 12.67539 FLUC EXTERN> 22.15835 18.79527 0.00000 13.06371 0.00000 FLUC PRESS> 0.00000 536.27357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.32010025E-04 -8.32010025E-04 E AT STEP 0 : -3768.3876 -3768.3876 CORR. COEFFICIENT : -0.51828448 -0.51828448 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 208000 416.00000 -3789.62216 2042.00864 -5831.63080 299.28222 DYNA PROP> 21.05851 -3768.71984 2100.73305 20.90232 2364.59394 DYNA INTERN> 651.03807 977.12404 0.00000 375.17386 289.70967 DYNA EXTERN> -1849.78066 -3708.36952 0.00000 -2566.52627 0.00000 DYNA PRESS> 0.00000 -1576.39596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208000 UPDECI: Nonbond update at step 208020 UPDECI: Nonbond update at step 208040 UPDECI: Nonbond update at step 208060 UPDECI: Nonbond update at step 208080 DYNA> 208100 416.20000 -3789.54029 2050.94118 -5840.48147 300.59139 DYNA PROP> 21.09641 -3769.38022 2109.33754 20.16007 3678.51921 DYNA INTERN> 696.34446 934.35741 0.00000 376.85100 283.88699 DYNA EXTERN> -1842.27514 -3724.72723 0.00000 -2564.91896 0.00000 DYNA PRESS> 0.00000 -2452.34614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208100 UPDECI: Nonbond update at step 208120 UPDECI: Nonbond update at step 208140 UPDECI: Nonbond update at step 208160 UPDECI: Nonbond update at step 208180 DYNA> 208200 416.40000 -3788.12093 2039.71057 -5827.83150 298.94541 DYNA PROP> 21.35582 -3769.01024 2099.11570 19.11069 1333.75538 DYNA INTERN> 661.58119 997.41991 0.00000 364.09535 296.28425 DYNA EXTERN> -1857.76815 -3743.03178 0.00000 -2546.41226 0.00000 DYNA PRESS> 0.00000 -889.17025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 208200 416.40000 -3788.12093 2039.71057 -5827.83150 298.94541 DYNA PROP> 21.35582 -3775.16108 2099.11570 12.95985 1333.75538 DYNA INTERN> 661.58119 997.41991 0.00000 364.09535 296.28425 DYNA EXTERN> -1857.76815 -3743.03178 0.00000 -2546.41226 0.00000 DYNA PRESS> 0.00000 -889.17025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208200 UPDECI: Nonbond update at step 208220 UPDECI: Nonbond update at step 208240 UPDECI: Nonbond update at step 208260 UPDECI: Nonbond update at step 208280 DYNA> 208300 416.60000 -3786.25870 1998.06517 -5784.32387 292.84174 DYNA PROP> 21.38731 -3767.64130 2057.92952 18.61740 2359.71003 DYNA INTERN> 701.81340 957.87442 0.00000 370.82368 296.11199 DYNA EXTERN> -1845.67734 -3720.95564 0.00000 -2544.31438 0.00000 DYNA PRESS> 0.00000 -1573.14002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208300 UPDECI: Nonbond update at step 208320 UPDECI: Nonbond update at step 208340 UPDECI: Nonbond update at step 208360 UPDECI: Nonbond update at step 208380 DYNA> 208400 416.80000 -3787.14423 2027.29286 -5814.43709 297.12543 DYNA PROP> 21.51862 -3767.54622 2086.47549 19.59801 2738.94897 DYNA INTERN> 700.16739 971.88253 0.00000 368.51456 281.82681 DYNA EXTERN> -1886.38345 -3702.77094 0.00000 -2547.67400 0.00000 DYNA PRESS> 0.00000 -1825.96598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 208400 416.80000 -3787.14423 2027.29286 -5814.43709 297.12543 DYNA PROP> 21.51862 -3767.97437 2086.47549 19.16987 2738.94897 DYNA INTERN> 700.16739 971.88253 0.00000 368.51456 281.82681 DYNA EXTERN> -1886.38345 -3702.77094 0.00000 -2547.67400 0.00000 DYNA PRESS> 0.00000 -1825.96598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208400 UPDECI: Nonbond update at step 208420 UPDECI: Nonbond update at step 208440 UPDECI: Nonbond update at step 208460 UPDECI: Nonbond update at step 208480 DYNA> 208500 417.00000 -3788.53526 2058.44863 -5846.98389 301.69171 DYNA PROP> 21.08048 -3767.64900 2116.15496 20.88626 2304.62670 DYNA INTERN> 655.28144 962.64532 0.00000 368.28613 296.49293 DYNA EXTERN> -1887.93143 -3700.31023 0.00000 -2541.44805 0.00000 DYNA PRESS> 0.00000 -1536.41780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208500 UPDECI: Nonbond update at step 208520 UPDECI: Nonbond update at step 208540 UPDECI: Nonbond update at step 208560 UPDECI: Nonbond update at step 208580 DYNA> 208600 417.20000 -3787.27632 2057.27632 -5844.55264 301.51989 DYNA PROP> 21.49393 -3767.72429 2116.34171 19.55204 3269.40187 DYNA INTERN> 672.42826 945.17564 0.00000 388.98795 304.72105 DYNA EXTERN> -1877.27816 -3742.63486 0.00000 -2535.95252 0.00000 DYNA PRESS> 0.00000 -2179.60125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 208600 417.20000 -3787.27632 2057.27632 -5844.55264 301.51989 DYNA PROP> 21.49393 -3772.61596 2116.34171 14.66036 3269.40187 DYNA INTERN> 672.42826 945.17564 0.00000 388.98795 304.72105 DYNA EXTERN> -1877.27816 -3742.63486 0.00000 -2535.95252 0.00000 DYNA PRESS> 0.00000 -2179.60125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208600 UPDECI: Nonbond update at step 208620 UPDECI: Nonbond update at step 208640 UPDECI: Nonbond update at step 208660 UPDECI: Nonbond update at step 208680 DYNA> 208700 417.40000 -3787.83398 2053.97521 -5841.80919 301.03607 DYNA PROP> 21.23491 -3767.13928 2112.58465 20.69470 1921.83952 DYNA INTERN> 672.68545 930.24338 0.00000 376.50802 311.16400 DYNA EXTERN> -1862.32901 -3743.01487 0.00000 -2527.06617 0.00000 DYNA PRESS> 0.00000 -1281.22635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208700 UPDECI: Nonbond update at step 208720 UPDECI: Nonbond update at step 208740 UPDECI: Nonbond update at step 208760 UPDECI: Nonbond update at step 208780 DYNA> 208800 417.60000 -3787.41154 2043.85133 -5831.26288 299.55229 DYNA PROP> 21.37262 -3767.89904 2103.01237 19.51251 2568.80977 DYNA INTERN> 671.38120 954.08510 0.00000 384.41897 305.56427 DYNA EXTERN> -1849.31021 -3754.31044 0.00000 -2543.09177 0.00000 DYNA PRESS> 0.00000 -1712.53985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 208800 417.60000 -3787.41154 2043.85133 -5831.26288 299.55229 DYNA PROP> 21.37262 -3771.05182 2103.01237 16.35973 2568.80977 DYNA INTERN> 671.38120 954.08510 0.00000 384.41897 305.56427 DYNA EXTERN> -1849.31021 -3754.31044 0.00000 -2543.09177 0.00000 DYNA PRESS> 0.00000 -1712.53985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208800 UPDECI: Nonbond update at step 208820 UPDECI: Nonbond update at step 208840 UPDECI: Nonbond update at step 208860 UPDECI: Nonbond update at step 208880 DYNA> 208900 417.80000 -3788.01130 2035.55483 -5823.56613 298.33633 DYNA PROP> 21.23322 -3768.22301 2094.95402 19.78829 2193.33610 DYNA INTERN> 658.18700 950.59398 0.00000 386.45936 301.47792 DYNA EXTERN> -1822.75684 -3753.68684 0.00000 -2543.84071 0.00000 DYNA PRESS> 0.00000 -1462.22407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 208900 UPDECI: Nonbond update at step 208920 UPDECI: Nonbond update at step 208940 UPDECI: Nonbond update at step 208960 UPDECI: Nonbond update at step 208980 DYNA> 209000 418.00000 -3788.13906 2065.19200 -5853.33107 302.68003 DYNA PROP> 21.24091 -3767.65726 2123.76390 20.48181 2072.73548 DYNA INTERN> 665.46336 894.32306 0.00000 393.73321 305.65403 DYNA EXTERN> -1837.37852 -3713.12485 0.00000 -2562.00136 0.00000 DYNA PRESS> 0.00000 -1381.82365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 418.00000 -3787.71320 2039.10113 -5826.81433 298.85608 AVER PROP> 21.30216 -3768.00190 2098.23874 19.71130 2091.25367 AVER INTERN> 669.77152 954.14034 0.00000 374.19417 300.42916 AVER EXTERN> -1846.93243 -3734.71404 0.00000 -2543.70305 0.00000 AVER PRESS> 0.00000 -1394.16911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 418.00000 1.27688 24.85531 25.48672 3.64286 FLUC PROP> 0.21559 0.69638 24.19580 1.17961 748.97180 FLUC INTERN> 18.21849 23.73532 0.00000 11.65794 11.90715 FLUC EXTERN> 20.40914 17.66207 0.00000 11.21074 0.00000 FLUC PRESS> 0.00000 499.31453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45037424E-03 1.45037424E-03 E AT STEP 0 : -3768.7278 -3768.7278 CORR. COEFFICIENT : 0.60123545 0.60123545 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 209000 418.00000 -3788.13906 2065.19200 -5853.33107 302.68003 DYNA PROP> 21.24091 -3769.68044 2123.76390 18.45863 2072.73548 DYNA INTERN> 665.46336 894.32306 0.00000 393.73321 305.65403 DYNA EXTERN> -1837.37852 -3713.12485 0.00000 -2562.00136 0.00000 DYNA PRESS> 0.00000 -1381.82365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209000 UPDECI: Nonbond update at step 209020 UPDECI: Nonbond update at step 209040 UPDECI: Nonbond update at step 209060 UPDECI: Nonbond update at step 209080 DYNA> 209100 418.20000 -3787.42149 2039.21734 -5826.63883 298.87312 DYNA PROP> 21.38076 -3766.86053 2097.74998 20.56096 2526.65163 DYNA INTERN> 676.92388 948.98205 0.00000 408.84569 299.75509 DYNA EXTERN> -1887.94205 -3714.46606 0.00000 -2558.73744 0.00000 DYNA PRESS> 0.00000 -1684.43442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209100 UPDECI: Nonbond update at step 209120 UPDECI: Nonbond update at step 209140 UPDECI: Nonbond update at step 209160 UPDECI: Nonbond update at step 209180 DYNA> 209200 418.40000 -3786.60689 2045.20941 -5831.81631 299.75133 DYNA PROP> 21.40781 -3766.92592 2104.20773 19.68097 3140.17473 DYNA INTERN> 681.42169 931.80523 0.00000 367.45406 299.78128 DYNA EXTERN> -1836.19530 -3737.32314 0.00000 -2538.76013 0.00000 DYNA PRESS> 0.00000 -2093.44982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 209200 418.40000 -3786.60689 2045.20941 -5831.81631 299.75133 DYNA PROP> 21.40781 -3770.78196 2104.20773 15.82494 3140.17473 DYNA INTERN> 681.42169 931.80523 0.00000 367.45406 299.78128 DYNA EXTERN> -1836.19530 -3737.32314 0.00000 -2538.76013 0.00000 DYNA PRESS> 0.00000 -2093.44982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209200 UPDECI: Nonbond update at step 209220 UPDECI: Nonbond update at step 209240 UPDECI: Nonbond update at step 209260 UPDECI: Nonbond update at step 209280 DYNA> 209300 418.60000 -3787.25027 2020.70031 -5807.95058 296.15921 DYNA PROP> 21.34621 -3767.06298 2079.51199 20.18729 1790.62865 DYNA INTERN> 664.78213 944.47701 0.00000 381.56436 320.67971 DYNA EXTERN> -1835.96360 -3739.75768 0.00000 -2543.73251 0.00000 DYNA PRESS> 0.00000 -1193.75243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209300 UPDECI: Nonbond update at step 209320 UPDECI: Nonbond update at step 209340 UPDECI: Nonbond update at step 209360 UPDECI: Nonbond update at step 209380 DYNA> 209400 418.80000 -3786.17980 2036.63875 -5822.81855 298.49519 DYNA PROP> 21.53254 -3766.94810 2096.34009 19.23170 1447.80001 DYNA INTERN> 665.40753 972.64387 0.00000 370.42475 302.15683 DYNA EXTERN> -1853.86982 -3737.03036 0.00000 -2542.55135 0.00000 DYNA PRESS> 0.00000 -965.20000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 209400 418.80000 -3786.17980 2036.63875 -5822.81855 298.49519 DYNA PROP> 21.53254 -3767.65984 2096.34009 18.51996 1447.80001 DYNA INTERN> 665.40753 972.64387 0.00000 370.42475 302.15683 DYNA EXTERN> -1853.86982 -3737.03036 0.00000 -2542.55135 0.00000 DYNA PRESS> 0.00000 -965.20000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209400 UPDECI: Nonbond update at step 209420 UPDECI: Nonbond update at step 209440 UPDECI: Nonbond update at step 209460 UPDECI: Nonbond update at step 209480 DYNA> 209500 419.00000 -3784.69809 2017.28202 -5801.98011 295.65822 DYNA PROP> 21.47932 -3766.23210 2077.37168 18.46598 1059.38743 DYNA INTERN> 684.45263 911.68875 0.00000 384.83264 306.97109 DYNA EXTERN> -1855.71858 -3690.07482 0.00000 -2544.13182 0.00000 DYNA PRESS> 0.00000 -706.25829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209500 UPDECI: Nonbond update at step 209520 UPDECI: Nonbond update at step 209540 UPDECI: Nonbond update at step 209560 UPDECI: Nonbond update at step 209580 DYNA> 209600 419.20000 -3784.58028 2045.42672 -5830.00700 299.78318 DYNA PROP> 21.15493 -3765.35187 2105.17441 19.22841 1992.46764 DYNA INTERN> 666.63706 963.69427 0.00000 371.71947 305.53437 DYNA EXTERN> -1854.33715 -3751.65511 0.00000 -2531.59990 0.00000 DYNA PRESS> 0.00000 -1328.31176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 209600 419.20000 -3784.58028 2045.42672 -5830.00700 299.78318 DYNA PROP> 21.15493 -3757.73281 2105.17441 26.84747 1992.46764 DYNA INTERN> 666.63706 963.69427 0.00000 371.71947 305.53437 DYNA EXTERN> -1854.33715 -3751.65511 0.00000 -2531.59990 0.00000 DYNA PRESS> 0.00000 -1328.31176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209600 UPDECI: Nonbond update at step 209620 UPDECI: Nonbond update at step 209640 UPDECI: Nonbond update at step 209660 UPDECI: Nonbond update at step 209680 DYNA> 209700 419.40000 -3783.68344 2011.59871 -5795.28216 294.82526 DYNA PROP> 21.30498 -3766.04801 2071.84972 17.63543 1655.60701 DYNA INTERN> 655.04277 971.23356 0.00000 393.60919 303.75883 DYNA EXTERN> -1874.67797 -3730.80834 0.00000 -2513.44019 0.00000 DYNA PRESS> 0.00000 -1103.73800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209700 UPDECI: Nonbond update at step 209720 UPDECI: Nonbond update at step 209740 UPDECI: Nonbond update at step 209760 UPDECI: Nonbond update at step 209780 DYNA> 209800 419.60000 -3784.64937 2035.44505 -5820.09443 298.32024 DYNA PROP> 21.23438 -3765.05936 2094.44309 19.59002 2625.03864 DYNA INTERN> 651.15106 967.95798 0.00000 379.28392 295.22227 DYNA EXTERN> -1881.16613 -3717.34899 0.00000 -2515.19453 0.00000 DYNA PRESS> 0.00000 -1750.02576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 209800 419.60000 -3784.64937 2035.44505 -5820.09443 298.32024 DYNA PROP> 21.23438 -3769.70898 2094.44309 14.94039 2625.03864 DYNA INTERN> 651.15106 967.95798 0.00000 379.28392 295.22227 DYNA EXTERN> -1881.16613 -3717.34899 0.00000 -2515.19453 0.00000 DYNA PRESS> 0.00000 -1750.02576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209800 UPDECI: Nonbond update at step 209820 UPDECI: Nonbond update at step 209840 UPDECI: Nonbond update at step 209860 UPDECI: Nonbond update at step 209880 DYNA> 209900 419.80000 -3785.17447 2068.39356 -5853.56803 303.14926 DYNA PROP> 21.13249 -3764.28428 2126.47756 20.89019 1535.14811 DYNA INTERN> 673.48982 910.92880 0.00000 368.36816 301.58930 DYNA EXTERN> -1844.17492 -3744.87818 0.00000 -2518.89100 0.00000 DYNA PRESS> 0.00000 -1023.43207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 209900 UPDECI: Nonbond update at step 209920 UPDECI: Nonbond update at step 209940 UPDECI: Nonbond update at step 209960 UPDECI: Nonbond update at step 209980 DYNA> 210000 420.00000 -3784.88879 2072.26618 -5857.15497 303.71684 DYNA PROP> 21.20144 -3764.95405 2130.88665 19.93475 2249.43570 DYNA INTERN> 666.83291 932.32273 0.00000 368.96917 324.45919 DYNA EXTERN> -1866.20850 -3758.45660 0.00000 -2525.07386 0.00000 DYNA PRESS> 0.00000 -1499.62380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 420.00000 -3785.76770 2037.55526 -5823.32296 298.62952 AVER PROP> 21.29184 -3766.06444 2096.67202 19.70327 2084.59849 AVER INTERN> 668.54031 949.34195 0.00000 378.46262 305.58287 AVER EXTERN> -1865.79198 -3724.51015 0.00000 -2534.94859 0.00000 AVER PRESS> 0.00000 -1389.73233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 420.00000 1.46598 23.90275 24.62351 3.50325 FLUC PROP> 0.21406 0.96528 23.28326 1.17347 693.40753 FLUC INTERN> 17.73023 22.21570 0.00000 13.01873 12.58489 FLUC EXTERN> 20.29956 18.70712 0.00000 14.16379 0.00000 FLUC PRESS> 0.00000 462.27168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.02080241E-03 3.02080241E-03 E AT STEP 0 : -3767.5763 -3767.5763 CORR. COEFFICIENT : 0.90339735 0.90339735 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 210000 420.00000 -3784.88879 2072.26618 -5857.15497 303.71684 DYNA PROP> 21.20144 -3770.07239 2130.88665 14.81640 2249.43570 DYNA INTERN> 666.83291 932.32273 0.00000 368.96917 324.45919 DYNA EXTERN> -1866.20850 -3758.45660 0.00000 -2525.07386 0.00000 DYNA PRESS> 0.00000 -1499.62380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210000 UPDECI: Nonbond update at step 210020 UPDECI: Nonbond update at step 210040 UPDECI: Nonbond update at step 210060 UPDECI: Nonbond update at step 210080 DYNA> 210100 420.20000 -3784.76693 2057.42929 -5842.19622 301.54231 DYNA PROP> 21.25041 -3764.64942 2116.00399 20.11751 1881.77320 DYNA INTERN> 677.47083 921.96634 0.00000 391.69490 291.78961 DYNA EXTERN> -1883.47337 -3724.42489 0.00000 -2517.21964 0.00000 DYNA PRESS> 0.00000 -1254.51547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210100 UPDECI: Nonbond update at step 210120 UPDECI: Nonbond update at step 210140 UPDECI: Nonbond update at step 210160 UPDECI: Nonbond update at step 210180 DYNA> 210200 420.40000 -3785.53954 2082.05989 -5867.59943 305.15224 DYNA PROP> 20.91677 -3764.35442 2139.81154 21.18512 198.14077 DYNA INTERN> 644.32194 945.23736 0.00000 381.54968 291.43087 DYNA EXTERN> -1860.72917 -3754.07763 0.00000 -2515.33247 0.00000 DYNA PRESS> 0.00000 -132.09385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 210200 420.40000 -3785.53954 2082.05989 -5867.59943 305.15224 DYNA PROP> 20.91677 -3762.56939 2139.81154 22.97015 198.14077 DYNA INTERN> 644.32194 945.23736 0.00000 381.54968 291.43087 DYNA EXTERN> -1860.72917 -3754.07763 0.00000 -2515.33247 0.00000 DYNA PRESS> 0.00000 -132.09385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210200 UPDECI: Nonbond update at step 210220 UPDECI: Nonbond update at step 210240 UPDECI: Nonbond update at step 210260 UPDECI: Nonbond update at step 210280 DYNA> 210300 420.60000 -3787.16159 2032.58276 -5819.74434 297.90073 DYNA PROP> 21.05863 -3766.03179 2090.70191 21.12980 3494.30047 DYNA INTERN> 661.31481 945.17464 0.00000 370.94132 309.42408 DYNA EXTERN> -1839.29850 -3716.35706 0.00000 -2550.94363 0.00000 DYNA PRESS> 0.00000 -2329.53365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210300 UPDECI: Nonbond update at step 210320 UPDECI: Nonbond update at step 210340 UPDECI: Nonbond update at step 210360 UPDECI: Nonbond update at step 210380 DYNA> 210400 420.80000 -3785.22335 2042.85550 -5828.07885 299.40634 DYNA PROP> 21.28009 -3766.00748 2102.16271 19.21587 1416.66909 DYNA INTERN> 655.72467 936.99177 0.00000 382.30893 307.05778 DYNA EXTERN> -1850.67506 -3707.46217 0.00000 -2552.02478 0.00000 DYNA PRESS> 0.00000 -944.44606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 210400 420.80000 -3785.22335 2042.85550 -5828.07885 299.40634 DYNA PROP> 21.28009 -3769.16483 2102.16271 16.05852 1416.66909 DYNA INTERN> 655.72467 936.99177 0.00000 382.30893 307.05778 DYNA EXTERN> -1850.67506 -3707.46217 0.00000 -2552.02478 0.00000 DYNA PRESS> 0.00000 -944.44606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210400 UPDECI: Nonbond update at step 210420 UPDECI: Nonbond update at step 210440 UPDECI: Nonbond update at step 210460 UPDECI: Nonbond update at step 210480 DYNA> 210500 421.00000 -3785.34696 2030.72017 -5816.06714 297.62775 DYNA PROP> 21.51817 -3766.76826 2090.61805 18.57870 2473.28022 DYNA INTERN> 697.27420 955.25109 0.00000 356.04186 303.06839 DYNA EXTERN> -1846.56272 -3724.37656 0.00000 -2556.76340 0.00000 DYNA PRESS> 0.00000 -1648.85348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210500 UPDECI: Nonbond update at step 210520 UPDECI: Nonbond update at step 210540 UPDECI: Nonbond update at step 210560 UPDECI: Nonbond update at step 210580 DYNA> 210600 421.20000 -3785.73741 2014.03816 -5799.77557 295.18279 DYNA PROP> 21.16794 -3766.35516 2072.71346 19.38225 2424.69583 DYNA INTERN> 634.59900 974.30646 0.00000 397.92216 327.34802 DYNA EXTERN> -1848.74065 -3731.58756 0.00000 -2553.62301 0.00000 DYNA PRESS> 0.00000 -1616.46389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 210600 421.20000 -3785.73741 2014.03816 -5799.77557 295.18279 DYNA PROP> 21.16794 -3771.69996 2072.71346 14.03745 2424.69583 DYNA INTERN> 634.59900 974.30646 0.00000 397.92216 327.34802 DYNA EXTERN> -1848.74065 -3731.58756 0.00000 -2553.62301 0.00000 DYNA PRESS> 0.00000 -1616.46389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210600 UPDECI: Nonbond update at step 210620 UPDECI: Nonbond update at step 210640 UPDECI: Nonbond update at step 210660 UPDECI: Nonbond update at step 210680 DYNA> 210700 421.40000 -3786.20404 2040.52331 -5826.72735 299.06452 DYNA PROP> 21.11663 -3766.24983 2098.84879 19.95421 3429.19347 DYNA INTERN> 655.79870 951.70397 0.00000 376.18631 312.12721 DYNA EXTERN> -1839.27585 -3729.19560 0.00000 -2554.07208 0.00000 DYNA PRESS> 0.00000 -2286.12898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210700 UPDECI: Nonbond update at step 210720 UPDECI: Nonbond update at step 210740 UPDECI: Nonbond update at step 210760 UPDECI: Nonbond update at step 210780 DYNA> 210800 421.60000 -3783.14919 2000.30926 -5783.45845 293.17064 DYNA PROP> 21.62442 -3765.80775 2061.19192 17.34144 669.00142 DYNA INTERN> 672.41221 967.01538 0.00000 386.90581 314.61441 DYNA EXTERN> -1851.79214 -3736.99854 0.00000 -2535.61557 0.00000 DYNA PRESS> 0.00000 -446.00095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 210800 421.60000 -3783.14919 2000.30926 -5783.45845 293.17064 DYNA PROP> 21.62442 -3764.05583 2061.19192 19.09336 669.00142 DYNA INTERN> 672.41221 967.01538 0.00000 386.90581 314.61441 DYNA EXTERN> -1851.79214 -3736.99854 0.00000 -2535.61557 0.00000 DYNA PRESS> 0.00000 -446.00095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210800 UPDECI: Nonbond update at step 210820 UPDECI: Nonbond update at step 210840 UPDECI: Nonbond update at step 210860 UPDECI: Nonbond update at step 210880 DYNA> 210900 421.80000 -3784.18918 2031.08478 -5815.27396 297.68119 DYNA PROP> 21.39093 -3765.31315 2090.20114 18.87603 2415.81192 DYNA INTERN> 667.64462 976.47818 0.00000 388.13202 294.84067 DYNA EXTERN> -1850.39097 -3754.91358 0.00000 -2537.06490 0.00000 DYNA PRESS> 0.00000 -1610.54128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210900 UPDECI: Nonbond update at step 210920 UPDECI: Nonbond update at step 210940 UPDECI: Nonbond update at step 210960 UPDECI: Nonbond update at step 210980 DYNA> 211000 422.00000 -3785.84653 2039.09106 -5824.93759 298.85461 DYNA PROP> 21.31220 -3765.43487 2097.16539 20.41166 2875.43239 DYNA INTERN> 657.70884 960.78624 0.00000 368.37273 283.37821 DYNA EXTERN> -1866.55144 -3684.65882 0.00000 -2543.97334 0.00000 DYNA PRESS> 0.00000 -1916.95493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 422.00000 -3785.22631 2040.13347 -5825.35978 299.00739 AVER PROP> 21.26733 -3765.61694 2098.95551 19.60936 2096.14716 AVER INTERN> 664.82048 951.56111 0.00000 380.32035 301.48839 AVER EXTERN> -1854.26254 -3728.40721 0.00000 -2540.88036 0.00000 AVER PRESS> 0.00000 -1397.43144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 422.00000 1.17716 23.50865 24.09146 3.44549 FLUC PROP> 0.19939 0.66636 22.91401 1.06859 800.85423 FLUC INTERN> 18.25710 19.82247 0.00000 12.35635 11.64858 FLUC EXTERN> 16.53836 25.19687 0.00000 14.24212 0.00000 FLUC PRESS> 0.00000 533.90282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.90751132E-04 -6.90751132E-04 E AT STEP 0 : -3765.2712 -3765.2712 CORR. COEFFICIENT : -0.29923958 -0.29923958 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 211000 422.00000 -3785.84653 2039.09106 -5824.93759 298.85461 DYNA PROP> 21.31220 -3766.66246 2097.16539 19.18407 2875.43239 DYNA INTERN> 657.70884 960.78624 0.00000 368.37273 283.37821 DYNA EXTERN> -1866.55144 -3684.65882 0.00000 -2543.97334 0.00000 DYNA PRESS> 0.00000 -1916.95493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211000 UPDECI: Nonbond update at step 211020 UPDECI: Nonbond update at step 211040 UPDECI: Nonbond update at step 211060 UPDECI: Nonbond update at step 211080 DYNA> 211100 422.20000 -3784.95503 2025.69462 -5810.64965 296.89119 DYNA PROP> 21.28220 -3765.72849 2084.28286 19.22653 2989.14108 DYNA INTERN> 672.92387 966.87864 0.00000 343.07711 304.22768 DYNA EXTERN> -1834.13748 -3721.18895 0.00000 -2542.43051 0.00000 DYNA PRESS> 0.00000 -1992.76072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211100 UPDECI: Nonbond update at step 211120 UPDECI: Nonbond update at step 211140 UPDECI: Nonbond update at step 211160 UPDECI: Nonbond update at step 211180 DYNA> 211200 422.40000 -3785.46501 2061.41499 -5846.88001 302.12646 DYNA PROP> 21.17938 -3765.71507 2119.36872 19.74995 2808.20399 DYNA INTERN> 667.52793 961.04299 0.00000 373.48025 292.17895 DYNA EXTERN> -1833.97944 -3753.41793 0.00000 -2553.71277 0.00000 DYNA PRESS> 0.00000 -1872.13600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 211200 422.40000 -3785.46501 2061.41499 -5846.88001 302.12646 DYNA PROP> 21.17938 -3765.43177 2119.36872 20.03324 2808.20399 DYNA INTERN> 667.52793 961.04299 0.00000 373.48025 292.17895 DYNA EXTERN> -1833.97944 -3753.41793 0.00000 -2553.71277 0.00000 DYNA PRESS> 0.00000 -1872.13600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211200 UPDECI: Nonbond update at step 211220 UPDECI: Nonbond update at step 211240 UPDECI: Nonbond update at step 211260 UPDECI: Nonbond update at step 211280 DYNA> 211300 422.60000 -3786.57498 2056.61348 -5843.18846 301.42274 DYNA PROP> 20.91081 -3765.56785 2112.97495 21.00713 3842.44183 DYNA INTERN> 669.03380 913.17102 0.00000 370.21508 302.75912 DYNA EXTERN> -1847.38004 -3691.42104 0.00000 -2559.56639 0.00000 DYNA PRESS> 0.00000 -2561.62789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211300 UPDECI: Nonbond update at step 211320 UPDECI: Nonbond update at step 211340 UPDECI: Nonbond update at step 211360 UPDECI: Nonbond update at step 211380 DYNA> 211400 422.80000 -3785.70118 2013.47732 -5799.17849 295.10059 DYNA PROP> 20.93326 -3766.39129 2070.92152 19.30989 1379.25085 DYNA INTERN> 653.67173 942.66133 0.00000 367.47042 316.92415 DYNA EXTERN> -1827.44454 -3689.04571 0.00000 -2563.41588 0.00000 DYNA PRESS> 0.00000 -919.50057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 211400 422.80000 -3785.70118 2013.47732 -5799.17849 295.10059 DYNA PROP> 20.93326 -3771.47973 2070.92152 14.22144 1379.25085 DYNA INTERN> 653.67173 942.66133 0.00000 367.47042 316.92415 DYNA EXTERN> -1827.44454 -3689.04571 0.00000 -2563.41588 0.00000 DYNA PRESS> 0.00000 -919.50057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211400 UPDECI: Nonbond update at step 211420 UPDECI: Nonbond update at step 211440 UPDECI: Nonbond update at step 211460 UPDECI: Nonbond update at step 211480 DYNA> 211500 423.00000 -3785.13895 2022.81691 -5807.95586 296.46943 DYNA PROP> 21.01730 -3766.57342 2080.71948 18.56553 2050.13216 DYNA INTERN> 651.08669 931.39627 0.00000 376.73079 307.30999 DYNA EXTERN> -1824.85091 -3689.36767 0.00000 -2560.26102 0.00000 DYNA PRESS> 0.00000 -1366.75478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211500 UPDECI: Nonbond update at step 211520 UPDECI: Nonbond update at step 211540 UPDECI: Nonbond update at step 211560 UPDECI: Nonbond update at step 211580 DYNA> 211600 423.20000 -3785.05873 2029.04810 -5814.10684 297.38269 DYNA PROP> 20.99940 -3765.41428 2086.30774 19.64445 1646.63314 DYNA INTERN> 648.48699 955.83565 0.00000 380.01839 287.28324 DYNA EXTERN> -1796.07505 -3737.75916 0.00000 -2551.89691 0.00000 DYNA PRESS> 0.00000 -1097.75542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 211600 423.20000 -3785.05873 2029.04810 -5814.10684 297.38269 DYNA PROP> 20.99940 -3762.82696 2086.30774 22.23177 1646.63314 DYNA INTERN> 648.48699 955.83565 0.00000 380.01839 287.28324 DYNA EXTERN> -1796.07505 -3737.75916 0.00000 -2551.89691 0.00000 DYNA PRESS> 0.00000 -1097.75542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211600 UPDECI: Nonbond update at step 211620 UPDECI: Nonbond update at step 211640 UPDECI: Nonbond update at step 211660 UPDECI: Nonbond update at step 211680 DYNA> 211700 423.40000 -3784.59423 2019.70766 -5804.30189 296.01373 DYNA PROP> 21.18235 -3766.14236 2078.58569 18.45186 2007.93470 DYNA INTERN> 662.34167 954.18922 0.00000 364.21037 301.56956 DYNA EXTERN> -1830.07186 -3685.92297 0.00000 -2570.61787 0.00000 DYNA PRESS> 0.00000 -1338.62314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211700 UPDECI: Nonbond update at step 211720 UPDECI: Nonbond update at step 211740 UPDECI: Nonbond update at step 211760 UPDECI: Nonbond update at step 211780 DYNA> 211800 423.60000 -3784.17987 2046.66564 -5830.84552 299.96476 DYNA PROP> 21.18452 -3765.02577 2104.69036 19.15411 724.67054 DYNA INTERN> 660.32743 949.69346 0.00000 361.96658 296.74738 DYNA EXTERN> -1848.86352 -3696.70718 0.00000 -2554.00966 0.00000 DYNA PRESS> 0.00000 -483.11370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 211800 423.60000 -3784.17987 2046.66564 -5830.84552 299.96476 DYNA PROP> 21.18452 -3757.12013 2104.69036 27.05974 724.67054 DYNA INTERN> 660.32743 949.69346 0.00000 361.96658 296.74738 DYNA EXTERN> -1848.86352 -3696.70718 0.00000 -2554.00966 0.00000 DYNA PRESS> 0.00000 -483.11370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211800 UPDECI: Nonbond update at step 211820 UPDECI: Nonbond update at step 211840 UPDECI: Nonbond update at step 211860 UPDECI: Nonbond update at step 211880 DYNA> 211900 423.80000 -3784.00144 2015.22752 -5799.22896 295.35710 DYNA PROP> 21.21151 -3765.20965 2073.86364 18.79179 2060.53249 DYNA INTERN> 671.16024 940.14023 0.00000 356.38714 304.47865 DYNA EXTERN> -1841.80731 -3674.34270 0.00000 -2555.24519 0.00000 DYNA PRESS> 0.00000 -1373.68833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 211900 UPDECI: Nonbond update at step 211920 UPDECI: Nonbond update at step 211940 UPDECI: Nonbond update at step 211960 UPDECI: Nonbond update at step 211980 DYNA> 212000 424.00000 -3783.79171 2031.02553 -5814.81723 297.67250 DYNA PROP> 21.25128 -3765.68848 2089.81237 18.10322 2545.66348 DYNA INTERN> 664.57305 945.66553 0.00000 366.96239 308.57593 DYNA EXTERN> -1855.99745 -3688.24393 0.00000 -2556.35275 0.00000 DYNA PRESS> 0.00000 -1697.10899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 424.00000 -3785.09981 2029.74163 -5814.84144 297.48433 AVER PROP> 21.11069 -3765.77223 2087.72572 19.32758 2134.28482 AVER INTERN> 658.48625 950.49154 0.00000 371.34106 300.37162 AVER EXTERN> -1834.02434 -3704.58076 0.00000 -2556.92681 0.00000 AVER PRESS> 0.00000 -1422.85655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 424.00000 1.07167 22.86644 23.48705 3.35137 FLUC PROP> 0.20501 0.44769 22.25177 1.09746 794.05968 FLUC INTERN> 17.86343 20.87609 0.00000 11.83452 12.47266 FLUC EXTERN> 18.68085 19.69340 0.00000 7.68102 0.00000 FLUC PRESS> 0.00000 529.37312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.47565918E-04 3.47565918E-04 E AT STEP 0 : -3765.9462 -3765.9462 CORR. COEFFICIENT : 0.22411479 0.22411479 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 212000 424.00000 -3783.79171 2031.02553 -5814.81723 297.67250 DYNA PROP> 21.25128 -3762.95227 2089.81237 20.83944 2545.66348 DYNA INTERN> 664.57305 945.66553 0.00000 366.96239 308.57593 DYNA EXTERN> -1855.99745 -3688.24393 0.00000 -2556.35275 0.00000 DYNA PRESS> 0.00000 -1697.10899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212000 UPDECI: Nonbond update at step 212020 UPDECI: Nonbond update at step 212040 UPDECI: Nonbond update at step 212060 UPDECI: Nonbond update at step 212080 DYNA> 212100 424.20000 -3783.34179 2038.16598 -5821.50777 298.71903 DYNA PROP> 21.39403 -3765.44359 2097.22824 17.89820 1875.17998 DYNA INTERN> 667.95526 947.81420 0.00000 376.38498 299.01139 DYNA EXTERN> -1850.52291 -3716.45606 0.00000 -2545.69461 0.00000 DYNA PRESS> 0.00000 -1250.11999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212100 UPDECI: Nonbond update at step 212120 UPDECI: Nonbond update at step 212140 UPDECI: Nonbond update at step 212160 UPDECI: Nonbond update at step 212180 DYNA> 212200 424.40000 -3784.72467 2037.93072 -5822.65539 298.68455 DYNA PROP> 20.84821 -3764.58590 2094.43028 20.13877 2010.10326 DYNA INTERN> 652.32557 916.67695 0.00000 379.55248 317.71446 DYNA EXTERN> -1837.66018 -3708.70889 0.00000 -2542.55577 0.00000 DYNA PRESS> 0.00000 -1340.06884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 212200 424.40000 -3784.72467 2037.93072 -5822.65539 298.68455 DYNA PROP> 20.84821 -3755.23806 2094.43028 29.48662 2010.10326 DYNA INTERN> 652.32557 916.67695 0.00000 379.55248 317.71446 DYNA EXTERN> -1837.66018 -3708.70889 0.00000 -2542.55577 0.00000 DYNA PRESS> 0.00000 -1340.06884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212200 UPDECI: Nonbond update at step 212220 UPDECI: Nonbond update at step 212240 UPDECI: Nonbond update at step 212260 UPDECI: Nonbond update at step 212280 DYNA> 212300 424.60000 -3786.11258 2065.90120 -5852.01378 302.78397 DYNA PROP> 20.52894 -3764.34815 2121.05734 21.76443 1729.70243 DYNA INTERN> 633.31469 965.05319 0.00000 372.74461 297.44267 DYNA EXTERN> -1872.34202 -3713.86137 0.00000 -2534.36556 0.00000 DYNA PRESS> 0.00000 -1153.13495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212300 UPDECI: Nonbond update at step 212320 UPDECI: Nonbond update at step 212340 UPDECI: Nonbond update at step 212360 UPDECI: Nonbond update at step 212380 DYNA> 212400 424.80000 -3779.56562 2049.83927 -5829.40489 300.42990 DYNA PROP> 21.48922 -3763.42538 2109.90426 16.14024 848.22555 DYNA INTERN> 674.71736 939.89415 0.00000 361.55549 290.89089 DYNA EXTERN> -1858.49072 -3712.20044 0.00000 -2525.77160 0.00000 DYNA PRESS> 0.00000 -565.48370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 212400 424.80000 -3779.56562 2049.83927 -5829.40489 300.42990 DYNA PROP> 21.48922 -3758.86982 2109.90426 20.69580 848.22555 DYNA INTERN> 674.71736 939.89415 0.00000 361.55549 290.89089 DYNA EXTERN> -1858.49072 -3712.20044 0.00000 -2525.77160 0.00000 DYNA PRESS> 0.00000 -565.48370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212400 UPDECI: Nonbond update at step 212420 UPDECI: Nonbond update at step 212440 UPDECI: Nonbond update at step 212460 UPDECI: Nonbond update at step 212480 DYNA> 212500 425.00000 -3781.77109 2004.64472 -5786.41581 293.80606 DYNA PROP> 21.06571 -3763.06137 2062.69816 18.70973 1588.99907 DYNA INTERN> 663.69051 941.22766 0.00000 391.02583 313.28063 DYNA EXTERN> -1845.85357 -3720.70776 0.00000 -2529.07912 0.00000 DYNA PRESS> 0.00000 -1059.33272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212500 UPDECI: Nonbond update at step 212520 UPDECI: Nonbond update at step 212540 UPDECI: Nonbond update at step 212560 UPDECI: Nonbond update at step 212580 DYNA> 212600 425.20000 -3781.98161 2020.63877 -5802.62038 296.15019 DYNA PROP> 21.08509 -3763.22310 2078.20589 18.75851 2402.92592 DYNA INTERN> 654.71441 992.82209 0.00000 350.69047 329.50585 DYNA EXTERN> -1854.93645 -3734.94279 0.00000 -2540.47396 0.00000 DYNA PRESS> 0.00000 -1601.95061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 212600 425.20000 -3781.98161 2020.63877 -5802.62038 296.15019 DYNA PROP> 21.08509 -3763.39278 2078.20589 18.58883 2402.92592 DYNA INTERN> 654.71441 992.82209 0.00000 350.69047 329.50585 DYNA EXTERN> -1854.93645 -3734.94279 0.00000 -2540.47396 0.00000 DYNA PRESS> 0.00000 -1601.95061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212600 UPDECI: Nonbond update at step 212620 UPDECI: Nonbond update at step 212640 UPDECI: Nonbond update at step 212660 UPDECI: Nonbond update at step 212680 DYNA> 212700 425.40000 -3782.41743 2037.19875 -5819.61618 298.57727 DYNA PROP> 21.46917 -3763.71292 2095.93999 18.70451 1948.86979 DYNA INTERN> 687.49137 936.15764 0.00000 361.69005 300.97590 DYNA EXTERN> -1847.28181 -3711.99074 0.00000 -2546.65859 0.00000 DYNA PRESS> 0.00000 -1299.24653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212700 UPDECI: Nonbond update at step 212720 UPDECI: Nonbond update at step 212740 UPDECI: Nonbond update at step 212760 UPDECI: Nonbond update at step 212780 DYNA> 212800 425.60000 -3784.08690 2031.96249 -5816.04939 297.80983 DYNA PROP> 21.06692 -3763.91160 2089.53191 20.17530 1533.98690 DYNA INTERN> 661.32032 933.61917 0.00000 362.02885 312.85367 DYNA EXTERN> -1832.60009 -3711.13431 0.00000 -2542.13699 0.00000 DYNA PRESS> 0.00000 -1022.65793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 212800 425.60000 -3784.08690 2031.96249 -5816.04939 297.80983 DYNA PROP> 21.06692 -3766.71962 2089.53191 17.36728 1533.98690 DYNA INTERN> 661.32032 933.61917 0.00000 362.02885 312.85367 DYNA EXTERN> -1832.60009 -3711.13431 0.00000 -2542.13699 0.00000 DYNA PRESS> 0.00000 -1022.65793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212800 UPDECI: Nonbond update at step 212820 UPDECI: Nonbond update at step 212840 UPDECI: Nonbond update at step 212860 UPDECI: Nonbond update at step 212880 DYNA> 212900 425.80000 -3782.21617 2031.48464 -5813.70081 297.73979 DYNA PROP> 21.64540 -3765.00567 2091.91505 17.21051 2168.46817 DYNA INTERN> 652.06650 950.85040 0.00000 388.97332 308.97645 DYNA EXTERN> -1868.22545 -3698.82473 0.00000 -2547.51730 0.00000 DYNA PRESS> 0.00000 -1445.64545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 212900 UPDECI: Nonbond update at step 212920 UPDECI: Nonbond update at step 212940 UPDECI: Nonbond update at step 212960 UPDECI: Nonbond update at step 212980 DYNA> 213000 426.00000 -3784.65006 2041.70943 -5826.35949 299.23836 DYNA PROP> 21.15246 -3764.31642 2099.71914 20.33363 2413.52492 DYNA INTERN> 663.31866 934.78176 0.00000 386.07346 307.95771 DYNA EXTERN> -1836.05987 -3739.16093 0.00000 -2543.27027 0.00000 DYNA PRESS> 0.00000 -1609.01661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 426.00000 -3783.34712 2040.20235 -5823.54948 299.01748 AVER PROP> 21.08975 -3764.08173 2098.00120 19.26540 2049.65971 AVER INTERN> 658.71519 950.80327 0.00000 373.38028 301.77436 AVER EXTERN> -1855.05181 -3712.87681 0.00000 -2540.29396 0.00000 AVER PRESS> 0.00000 -1366.43980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 426.00000 1.48387 25.67043 26.41297 3.76233 FLUC PROP> 0.26676 0.78504 24.92344 1.35719 667.88687 FLUC INTERN> 18.27107 20.77790 0.00000 13.32355 13.31626 FLUC EXTERN> 18.25343 19.59596 0.00000 7.31099 0.00000 FLUC PRESS> 0.00000 445.25791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.12144791E-03 1.12144791E-03 E AT STEP 0 : -3764.6430 -3764.6430 CORR. COEFFICIENT : 0.41237764 0.41237764 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 213000 426.00000 -3784.65006 2041.70943 -5826.35949 299.23836 DYNA PROP> 21.15246 -3768.36181 2099.71914 16.28825 2413.52492 DYNA INTERN> 663.31866 934.78176 0.00000 386.07346 307.95771 DYNA EXTERN> -1836.05987 -3739.16093 0.00000 -2543.27027 0.00000 DYNA PRESS> 0.00000 -1609.01661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213000 UPDECI: Nonbond update at step 213020 UPDECI: Nonbond update at step 213040 UPDECI: Nonbond update at step 213060 UPDECI: Nonbond update at step 213080 DYNA> 213100 426.20000 -3782.56470 2071.51154 -5854.07624 303.60624 DYNA PROP> 21.46023 -3763.56866 2130.32313 18.99604 3143.12256 DYNA INTERN> 691.10042 893.83385 0.00000 384.18263 276.40987 DYNA EXTERN> -1837.31397 -3705.00890 0.00000 -2557.28013 0.00000 DYNA PRESS> 0.00000 -2095.41504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213100 UPDECI: Nonbond update at step 213120 UPDECI: Nonbond update at step 213140 UPDECI: Nonbond update at step 213160 UPDECI: Nonbond update at step 213180 DYNA> 213200 426.40000 -3785.48068 2051.78760 -5837.26828 300.71545 DYNA PROP> 20.95242 -3763.35630 2108.30842 22.12439 700.96397 DYNA INTERN> 676.90804 940.31949 0.00000 373.04060 295.90954 DYNA EXTERN> -1831.17716 -3735.31258 0.00000 -2556.95621 0.00000 DYNA PRESS> 0.00000 -467.30931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 213200 426.40000 -3785.48068 2051.78760 -5837.26828 300.71545 DYNA PROP> 20.95242 -3767.33909 2108.30842 18.14160 700.96397 DYNA INTERN> 676.90804 940.31949 0.00000 373.04060 295.90954 DYNA EXTERN> -1831.17716 -3735.31258 0.00000 -2556.95621 0.00000 DYNA PRESS> 0.00000 -467.30931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213200 UPDECI: Nonbond update at step 213220 UPDECI: Nonbond update at step 213240 UPDECI: Nonbond update at step 213260 UPDECI: Nonbond update at step 213280 DYNA> 213300 426.60000 -3784.49754 2057.43162 -5841.92916 301.54265 DYNA PROP> 21.04121 -3764.21309 2115.47684 20.28444 2636.99362 DYNA INTERN> 670.70200 935.50350 0.00000 374.73209 302.33244 DYNA EXTERN> -1845.16741 -3713.64720 0.00000 -2566.38458 0.00000 DYNA PRESS> 0.00000 -1757.99574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213300 UPDECI: Nonbond update at step 213320 UPDECI: Nonbond update at step 213340 UPDECI: Nonbond update at step 213360 UPDECI: Nonbond update at step 213380 DYNA> 213400 426.80000 -3785.52247 2038.13408 -5823.65656 298.71435 DYNA PROP> 21.08968 -3764.40695 2095.58909 21.11553 3592.75400 DYNA INTERN> 676.36288 922.64856 0.00000 352.50414 311.44452 DYNA EXTERN> -1839.82387 -3673.79162 0.00000 -2573.00116 0.00000 DYNA PRESS> 0.00000 -2395.16933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 213400 426.80000 -3785.52247 2038.13408 -5823.65656 298.71435 DYNA PROP> 21.08968 -3768.45253 2095.58909 17.06995 3592.75400 DYNA INTERN> 676.36288 922.64856 0.00000 352.50414 311.44452 DYNA EXTERN> -1839.82387 -3673.79162 0.00000 -2573.00116 0.00000 DYNA PRESS> 0.00000 -2395.16933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213400 UPDECI: Nonbond update at step 213420 UPDECI: Nonbond update at step 213440 UPDECI: Nonbond update at step 213460 UPDECI: Nonbond update at step 213480 DYNA> 213500 427.00000 -3781.24716 2001.68266 -5782.92981 293.37193 DYNA PROP> 21.62526 -3763.81120 2062.54139 17.43596 2064.68115 DYNA INTERN> 686.46510 953.69400 0.00000 358.80020 294.47035 DYNA EXTERN> -1827.90583 -3687.07397 0.00000 -2561.37966 0.00000 DYNA PRESS> 0.00000 -1376.45410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213500 UPDECI: Nonbond update at step 213520 UPDECI: Nonbond update at step 213540 UPDECI: Nonbond update at step 213560 UPDECI: Nonbond update at step 213580 DYNA> 213600 427.20000 -3780.94773 2013.18950 -5794.13724 295.05841 DYNA PROP> 21.82368 -3763.24725 2073.79876 17.70048 2020.10605 DYNA INTERN> 690.69998 937.60981 0.00000 376.97197 314.22987 DYNA EXTERN> -1842.85716 -3727.16904 0.00000 -2543.62266 0.00000 DYNA PRESS> 0.00000 -1346.73737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 213600 427.20000 -3780.94773 2013.18950 -5794.13724 295.05841 DYNA PROP> 21.82368 -3755.75236 2073.79876 25.19538 2020.10605 DYNA INTERN> 690.69998 937.60981 0.00000 376.97197 314.22987 DYNA EXTERN> -1842.85716 -3727.16904 0.00000 -2543.62266 0.00000 DYNA PRESS> 0.00000 -1346.73737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213600 UPDECI: Nonbond update at step 213620 UPDECI: Nonbond update at step 213640 UPDECI: Nonbond update at step 213660 UPDECI: Nonbond update at step 213680 DYNA> 213700 427.40000 -3781.08476 2016.35138 -5797.43614 295.52182 DYNA PROP> 21.65677 -3763.71245 2077.21771 17.37230 2397.66750 DYNA INTERN> 685.56660 929.26153 0.00000 378.40328 319.94690 DYNA EXTERN> -1852.80546 -3714.52468 0.00000 -2543.28431 0.00000 DYNA PRESS> 0.00000 -1598.44500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213700 UPDECI: Nonbond update at step 213720 UPDECI: Nonbond update at step 213740 UPDECI: Nonbond update at step 213760 UPDECI: Nonbond update at step 213780 DYNA> 213800 427.60000 -3784.26947 2076.45455 -5860.72402 304.33070 DYNA PROP> 20.92409 -3763.28636 2133.67226 20.98311 1147.76968 DYNA INTERN> 636.00479 947.87708 0.00000 367.60530 297.29761 DYNA EXTERN> -1845.94084 -3718.22920 0.00000 -2545.33877 0.00000 DYNA PRESS> 0.00000 -765.17978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 213800 427.60000 -3784.26947 2076.45455 -5860.72402 304.33070 DYNA PROP> 20.92409 -3770.57957 2133.67226 13.68991 1147.76968 DYNA INTERN> 636.00479 947.87708 0.00000 367.60530 297.29761 DYNA EXTERN> -1845.94084 -3718.22920 0.00000 -2545.33877 0.00000 DYNA PRESS> 0.00000 -765.17978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213800 UPDECI: Nonbond update at step 213820 UPDECI: Nonbond update at step 213840 UPDECI: Nonbond update at step 213860 UPDECI: Nonbond update at step 213880 DYNA> 213900 427.80000 -3782.57591 2044.73555 -5827.31146 299.68188 DYNA PROP> 21.25253 -3763.27875 2103.06027 19.29716 755.14869 DYNA INTERN> 690.26199 890.36310 0.00000 404.90095 307.53589 DYNA EXTERN> -1828.71621 -3748.29480 0.00000 -2543.36238 0.00000 DYNA PRESS> 0.00000 -503.43246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 213900 UPDECI: Nonbond update at step 213920 UPDECI: Nonbond update at step 213940 UPDECI: Nonbond update at step 213960 UPDECI: Nonbond update at step 213980 DYNA> 214000 428.00000 -3782.88901 2074.69742 -5857.58644 304.07317 DYNA PROP> 21.21392 -3762.78680 2132.68447 20.10221 1192.54166 DYNA INTERN> 629.93286 946.62684 0.00000 376.26413 298.35406 DYNA EXTERN> -1839.44734 -3724.16578 0.00000 -2545.15121 0.00000 DYNA PRESS> 0.00000 -795.02777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 428.00000 -3783.19865 2034.21081 -5817.40947 298.13935 AVER PROP> 21.28763 -3763.63331 2092.90589 19.56534 2064.13535 AVER INTERN> 668.36554 938.80317 0.00000 378.95501 303.89014 AVER EXTERN> -1842.75233 -3710.51532 0.00000 -2554.15568 0.00000 AVER PRESS> 0.00000 -1376.09024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 428.00000 1.28003 26.43355 27.16226 3.87417 FLUC PROP> 0.24776 0.39474 25.65908 1.32807 678.49456 FLUC INTERN> 18.40308 19.93140 0.00000 13.96933 12.89829 FLUC EXTERN> 20.99915 26.32796 0.00000 9.60400 0.00000 FLUC PRESS> 0.00000 452.32971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.25347634E-04 8.25347634E-04 E AT STEP 0 : -3764.0464 -3764.0464 CORR. COEFFICIENT : 0.60357396 0.60357396 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 214000 428.00000 -3782.88901 2074.69742 -5857.58644 304.07317 DYNA PROP> 21.21392 -3763.91627 2132.68447 18.97275 1192.54166 DYNA INTERN> 629.93286 946.62684 0.00000 376.26413 298.35406 DYNA EXTERN> -1839.44734 -3724.16578 0.00000 -2545.15121 0.00000 DYNA PRESS> 0.00000 -795.02777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214000 UPDECI: Nonbond update at step 214020 UPDECI: Nonbond update at step 214040 UPDECI: Nonbond update at step 214060 UPDECI: Nonbond update at step 214080 DYNA> 214100 428.20000 -3783.24449 2033.30517 -5816.54966 298.00661 DYNA PROP> 21.51816 -3763.52293 2092.85852 19.72157 4029.41835 DYNA INTERN> 665.00076 962.02726 0.00000 381.37917 311.07335 DYNA EXTERN> -1832.83876 -3745.24077 0.00000 -2557.95067 0.00000 DYNA PRESS> 0.00000 -2686.27890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214100 UPDECI: Nonbond update at step 214120 UPDECI: Nonbond update at step 214140 UPDECI: Nonbond update at step 214160 UPDECI: Nonbond update at step 214180 DYNA> 214200 428.40000 -3782.88877 2025.07735 -5807.96612 296.80072 DYNA PROP> 21.36995 -3763.21448 2084.13357 19.67429 2238.59816 DYNA INTERN> 663.28922 963.32832 0.00000 385.50436 310.04158 DYNA EXTERN> -1848.55347 -3715.56186 0.00000 -2566.01428 0.00000 DYNA PRESS> 0.00000 -1492.39877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 214200 428.40000 -3782.88877 2025.07735 -5807.96612 296.80072 DYNA PROP> 21.36995 -3759.88032 2084.13357 23.00845 2238.59816 DYNA INTERN> 663.28922 963.32832 0.00000 385.50436 310.04158 DYNA EXTERN> -1848.55347 -3715.56186 0.00000 -2566.01428 0.00000 DYNA PRESS> 0.00000 -1492.39877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214200 UPDECI: Nonbond update at step 214220 UPDECI: Nonbond update at step 214240 UPDECI: Nonbond update at step 214260 UPDECI: Nonbond update at step 214280 DYNA> 214300 428.60000 -3783.98171 2053.12322 -5837.10492 300.91120 DYNA PROP> 21.12945 -3763.11999 2110.26531 20.86171 2595.57860 DYNA INTERN> 656.34833 936.19445 0.00000 382.45368 301.14076 DYNA EXTERN> -1832.98169 -3718.62562 0.00000 -2561.63484 0.00000 DYNA PRESS> 0.00000 -1730.38573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214300 UPDECI: Nonbond update at step 214320 UPDECI: Nonbond update at step 214340 UPDECI: Nonbond update at step 214360 UPDECI: Nonbond update at step 214380 DYNA> 214400 428.80000 -3784.18490 2057.54512 -5841.73001 301.55928 DYNA PROP> 21.20034 -3763.20839 2115.13830 20.97650 1676.88855 DYNA INTERN> 670.92017 968.19209 0.00000 378.32038 276.19116 DYNA EXTERN> -1846.79547 -3740.40803 0.00000 -2548.15031 0.00000 DYNA PRESS> 0.00000 -1117.92570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 214400 428.80000 -3784.18490 2057.54512 -5841.73001 301.55928 DYNA PROP> 21.20034 -3765.65605 2115.13830 18.52885 1676.88855 DYNA INTERN> 670.92017 968.19209 0.00000 378.32038 276.19116 DYNA EXTERN> -1846.79547 -3740.40803 0.00000 -2548.15031 0.00000 DYNA PRESS> 0.00000 -1117.92570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214400 UPDECI: Nonbond update at step 214420 UPDECI: Nonbond update at step 214440 UPDECI: Nonbond update at step 214460 UPDECI: Nonbond update at step 214480 DYNA> 214500 429.00000 -3782.85507 2054.45380 -5837.30887 301.10621 DYNA PROP> 21.16732 -3762.93132 2112.93615 19.92375 2074.67794 DYNA INTERN> 662.49882 938.73139 0.00000 366.66457 311.11907 DYNA EXTERN> -1831.43540 -3726.25666 0.00000 -2558.63066 0.00000 DYNA PRESS> 0.00000 -1383.11862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214500 UPDECI: Nonbond update at step 214520 UPDECI: Nonbond update at step 214540 UPDECI: Nonbond update at step 214560 UPDECI: Nonbond update at step 214580 DYNA> 214600 429.20000 -3782.20506 2025.36083 -5807.56589 296.84227 DYNA PROP> 21.36558 -3762.08936 2083.97195 20.11570 3109.88559 DYNA INTERN> 679.00309 923.75439 0.00000 401.01476 325.18431 DYNA EXTERN> -1866.39507 -3719.74982 0.00000 -2550.37756 0.00000 DYNA PRESS> 0.00000 -2073.25706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 214600 429.20000 -3782.20506 2025.36083 -5807.56589 296.84227 DYNA PROP> 21.36558 -3757.56889 2083.97195 24.63617 3109.88559 DYNA INTERN> 679.00309 923.75439 0.00000 401.01476 325.18431 DYNA EXTERN> -1866.39507 -3719.74982 0.00000 -2550.37756 0.00000 DYNA PRESS> 0.00000 -2073.25706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214600 UPDECI: Nonbond update at step 214620 UPDECI: Nonbond update at step 214640 UPDECI: Nonbond update at step 214660 UPDECI: Nonbond update at step 214680 DYNA> 214700 429.40000 -3781.61878 2068.33970 -5849.95848 303.14137 DYNA PROP> 21.40433 -3761.73151 2127.43307 19.88727 1538.05074 DYNA INTERN> 640.96757 904.53636 0.00000 406.32008 297.19356 DYNA EXTERN> -1866.53384 -3694.82344 0.00000 -2537.61877 0.00000 DYNA PRESS> 0.00000 -1025.36716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214700 UPDECI: Nonbond update at step 214720 UPDECI: Nonbond update at step 214740 UPDECI: Nonbond update at step 214760 UPDECI: Nonbond update at step 214780 DYNA> 214800 429.60000 -3779.06200 2012.07464 -5791.13665 294.89501 DYNA PROP> 21.78019 -3761.64684 2073.13979 17.41516 1959.91451 DYNA INTERN> 697.96031 951.39892 0.00000 373.76534 286.43692 DYNA EXTERN> -1863.39637 -3700.36405 0.00000 -2536.93771 0.00000 DYNA PRESS> 0.00000 -1306.60967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 214800 429.60000 -3779.06200 2012.07464 -5791.13665 294.89501 DYNA PROP> 21.78019 -3762.28487 2073.13979 16.77713 1959.91451 DYNA INTERN> 697.96031 951.39892 0.00000 373.76534 286.43692 DYNA EXTERN> -1863.39637 -3700.36405 0.00000 -2536.93771 0.00000 DYNA PRESS> 0.00000 -1306.60967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214800 UPDECI: Nonbond update at step 214820 UPDECI: Nonbond update at step 214840 UPDECI: Nonbond update at step 214860 UPDECI: Nonbond update at step 214880 DYNA> 214900 429.80000 -3782.29890 2044.57653 -5826.87544 299.65857 DYNA PROP> 21.17010 -3760.44023 2102.13919 21.85867 1387.33818 DYNA INTERN> 661.87687 942.82703 0.00000 358.33782 306.62890 DYNA EXTERN> -1829.35462 -3743.97504 0.00000 -2523.21639 0.00000 DYNA PRESS> 0.00000 -924.89212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 214900 UPDECI: Nonbond update at step 214920 UPDECI: Nonbond update at step 214940 UPDECI: Nonbond update at step 214960 UPDECI: Nonbond update at step 214980 DYNA> 215000 430.00000 -3778.74143 2050.25320 -5828.99464 300.49056 DYNA PROP> 21.44991 -3759.86118 2110.37661 18.88025 2819.01828 DYNA INTERN> 663.61489 978.49459 0.00000 368.43699 288.67663 DYNA EXTERN> -1923.80383 -3671.78262 0.00000 -2532.63128 0.00000 DYNA PRESS> 0.00000 -1879.34552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 430.00000 -3782.00141 2039.33509 -5821.33650 298.89037 AVER PROP> 21.37278 -3762.30411 2098.42827 19.69730 2130.49893 AVER INTERN> 670.39129 941.44446 0.00000 378.81631 303.65120 AVER EXTERN> -1855.79330 -3711.62876 0.00000 -2548.21770 0.00000 AVER PRESS> 0.00000 -1420.33262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 430.00000 1.46312 23.16668 23.78312 3.39537 FLUC PROP> 0.22787 1.05220 22.51576 1.17976 778.88431 FLUC INTERN> 18.86244 21.17487 0.00000 10.64892 10.46082 FLUC EXTERN> 23.16332 16.95003 0.00000 12.99101 0.00000 FLUC PRESS> 0.00000 519.25620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.27471599E-03 3.27471599E-03 E AT STEP 0 : -3763.9431 -3763.9431 CORR. COEFFICIENT : 0.89843331 0.89843331 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 215000 430.00000 -3778.74143 2050.25320 -5828.99464 300.49056 DYNA PROP> 21.44991 -3754.03877 2110.37661 24.70266 2819.01828 DYNA INTERN> 663.61489 978.49459 0.00000 368.43699 288.67663 DYNA EXTERN> -1923.80383 -3671.78262 0.00000 -2532.63128 0.00000 DYNA PRESS> 0.00000 -1879.34552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215000 UPDECI: Nonbond update at step 215020 UPDECI: Nonbond update at step 215040 UPDECI: Nonbond update at step 215060 UPDECI: Nonbond update at step 215080 DYNA> 215100 430.20000 -3780.85427 2040.64841 -5821.50268 299.08286 DYNA PROP> 21.32549 -3760.54443 2099.96287 20.30984 2002.01549 DYNA INTERN> 661.80168 969.96604 0.00000 372.06550 273.41930 DYNA EXTERN> -1857.95695 -3716.46007 0.00000 -2524.33818 0.00000 DYNA PRESS> 0.00000 -1334.67699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215100 UPDECI: Nonbond update at step 215120 UPDECI: Nonbond update at step 215140 UPDECI: Nonbond update at step 215160 UPDECI: Nonbond update at step 215180 DYNA> 215200 430.40000 -3779.56279 2039.58925 -5819.15204 298.92763 DYNA PROP> 21.41647 -3759.64789 2098.93805 19.91490 1778.18537 DYNA INTERN> 656.14442 944.42165 0.00000 380.38135 325.20359 DYNA EXTERN> -1869.86038 -3726.55067 0.00000 -2528.89200 0.00000 DYNA PRESS> 0.00000 -1185.45691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 215200 430.40000 -3779.56279 2039.58925 -5819.15204 298.92763 DYNA PROP> 21.41647 -3765.24124 2098.93805 14.32154 1778.18537 DYNA INTERN> 656.14442 944.42165 0.00000 380.38135 325.20359 DYNA EXTERN> -1869.86038 -3726.55067 0.00000 -2528.89200 0.00000 DYNA PRESS> 0.00000 -1185.45691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215200 UPDECI: Nonbond update at step 215220 UPDECI: Nonbond update at step 215240 UPDECI: Nonbond update at step 215260 UPDECI: Nonbond update at step 215280 DYNA> 215300 430.60000 -3777.24706 2058.19535 -5835.44241 301.65458 DYNA PROP> 21.70768 -3759.24000 2119.44716 18.00706 2239.39963 DYNA INTERN> 655.77561 959.35012 0.00000 361.04004 322.26995 DYNA EXTERN> -1887.70161 -3718.30731 0.00000 -2527.86922 0.00000 DYNA PRESS> 0.00000 -1492.93308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215300 UPDECI: Nonbond update at step 215320 UPDECI: Nonbond update at step 215340 UPDECI: Nonbond update at step 215360 UPDECI: Nonbond update at step 215380 DYNA> 215400 430.80000 -3779.04123 2039.87339 -5818.91463 298.96927 DYNA PROP> 21.67326 -3759.90585 2100.15786 19.13538 1821.61101 DYNA INTERN> 675.49416 948.37026 0.00000 393.31304 303.54471 DYNA EXTERN> -1878.87644 -3728.35475 0.00000 -2532.40561 0.00000 DYNA PRESS> 0.00000 -1214.40734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 215400 430.80000 -3779.04123 2039.87339 -5818.91463 298.96927 DYNA PROP> 21.67326 -3753.59821 2100.15786 25.44302 1821.61101 DYNA INTERN> 675.49416 948.37026 0.00000 393.31304 303.54471 DYNA EXTERN> -1878.87644 -3728.35475 0.00000 -2532.40561 0.00000 DYNA PRESS> 0.00000 -1214.40734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215400 UPDECI: Nonbond update at step 215420 UPDECI: Nonbond update at step 215440 UPDECI: Nonbond update at step 215460 UPDECI: Nonbond update at step 215480 DYNA> 215500 431.00000 -3779.24880 2046.69559 -5825.94439 299.96915 DYNA PROP> 21.51514 -3760.61896 2106.81265 18.62984 2076.74630 DYNA INTERN> 675.40716 965.56086 0.00000 367.90771 300.35151 DYNA EXTERN> -1851.27654 -3731.49571 0.00000 -2552.39937 0.00000 DYNA PRESS> 0.00000 -1384.49754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215500 UPDECI: Nonbond update at step 215520 UPDECI: Nonbond update at step 215540 UPDECI: Nonbond update at step 215560 UPDECI: Nonbond update at step 215580 DYNA> 215600 431.20000 -3781.85870 2009.98063 -5791.83933 294.58811 DYNA PROP> 21.34607 -3762.01173 2069.01655 19.84697 3072.53403 DYNA INTERN> 679.20897 926.32682 0.00000 399.52082 312.94638 DYNA EXTERN> -1832.73425 -3729.86758 0.00000 -2547.24049 0.00000 DYNA PRESS> 0.00000 -2048.35602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 215600 431.20000 -3781.85870 2009.98063 -5791.83933 294.58811 DYNA PROP> 21.34607 -3763.93905 2069.01655 17.91965 3072.53403 DYNA INTERN> 679.20897 926.32682 0.00000 399.52082 312.94638 DYNA EXTERN> -1832.73425 -3729.86758 0.00000 -2547.24049 0.00000 DYNA PRESS> 0.00000 -2048.35602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215600 UPDECI: Nonbond update at step 215620 UPDECI: Nonbond update at step 215640 UPDECI: Nonbond update at step 215660 UPDECI: Nonbond update at step 215680 DYNA> 215700 431.40000 -3782.61980 2036.38403 -5819.00383 298.45786 DYNA PROP> 20.87161 -3762.18583 2093.60442 20.43396 2064.05803 DYNA INTERN> 661.03742 919.02554 0.00000 393.17564 298.90137 DYNA EXTERN> -1835.25897 -3691.59803 0.00000 -2564.28679 0.00000 DYNA PRESS> 0.00000 -1376.03869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215700 UPDECI: Nonbond update at step 215720 UPDECI: Nonbond update at step 215740 UPDECI: Nonbond update at step 215760 UPDECI: Nonbond update at step 215780 DYNA> 215800 431.60000 -3783.08838 2124.08998 -5907.17836 311.31228 DYNA PROP> 21.05324 -3761.96275 2181.25043 21.12563 1840.29087 DYNA INTERN> 650.17177 911.70116 0.00000 361.32557 297.78367 DYNA EXTERN> -1854.25228 -3724.87420 0.00000 -2549.03405 0.00000 DYNA PRESS> 0.00000 -1226.86058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 215800 431.60000 -3783.08838 2124.08998 -5907.17836 311.31228 DYNA PROP> 21.05324 -3767.21312 2181.25043 15.87526 1840.29087 DYNA INTERN> 650.17177 911.70116 0.00000 361.32557 297.78367 DYNA EXTERN> -1854.25228 -3724.87420 0.00000 -2549.03405 0.00000 DYNA PRESS> 0.00000 -1226.86058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215800 UPDECI: Nonbond update at step 215820 UPDECI: Nonbond update at step 215840 UPDECI: Nonbond update at step 215860 UPDECI: Nonbond update at step 215880 DYNA> 215900 431.80000 -3781.89431 2098.89412 -5880.78842 307.61950 DYNA PROP> 21.41065 -3761.42947 2157.66866 20.46484 2497.22067 DYNA INTERN> 672.52981 919.31018 0.00000 372.06381 294.10252 DYNA EXTERN> -1848.12286 -3750.14209 0.00000 -2540.52979 0.00000 DYNA PRESS> 0.00000 -1664.81378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 215900 UPDECI: Nonbond update at step 215920 UPDECI: Nonbond update at step 215940 UPDECI: Nonbond update at step 215960 UPDECI: Nonbond update at step 215980 DYNA> 216000 432.00000 -3782.22790 2051.60969 -5833.83759 300.68937 DYNA PROP> 21.11410 -3760.80040 2109.55409 21.42750 954.95188 DYNA INTERN> 652.42811 921.77310 0.00000 407.68342 298.03673 DYNA EXTERN> -1846.99050 -3726.51744 0.00000 -2540.25101 0.00000 DYNA PRESS> 0.00000 -636.63459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 432.00000 -3780.45906 2044.36697 -5824.82603 299.62786 AVER PROP> 21.39450 -3760.69650 2103.64748 19.76257 2135.96833 AVER INTERN> 669.56650 938.06362 0.00000 380.11182 306.97035 AVER EXTERN> -1857.05299 -3722.73861 0.00000 -2539.74672 0.00000 AVER PRESS> 0.00000 -1423.97888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 432.00000 1.37269 26.13481 26.62599 3.83039 FLUC PROP> 0.22381 1.04446 25.66163 1.11851 733.29656 FLUC INTERN> 18.32914 19.47023 0.00000 14.23894 12.77718 FLUC EXTERN> 18.97200 24.38232 0.00000 12.06762 0.00000 FLUC PRESS> 0.00000 488.86437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.58770540E-03 -2.58770540E-03 E AT STEP 0 : -3759.4014 -3759.4014 CORR. COEFFICIENT : -0.71521006 -0.71521006 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 216000 432.00000 -3782.22790 2051.60969 -5833.83759 300.68937 DYNA PROP> 21.11410 -3756.73570 2109.55409 25.49220 954.95188 DYNA INTERN> 652.42811 921.77310 0.00000 407.68342 298.03673 DYNA EXTERN> -1846.99050 -3726.51744 0.00000 -2540.25101 0.00000 DYNA PRESS> 0.00000 -636.63459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216000 UPDECI: Nonbond update at step 216020 UPDECI: Nonbond update at step 216040 UPDECI: Nonbond update at step 216060 UPDECI: Nonbond update at step 216080 DYNA> 216100 432.20000 -3780.85867 2026.31783 -5807.17650 296.98253 DYNA PROP> 21.31189 -3761.14771 2086.19353 19.71096 3774.98624 DYNA INTERN> 664.21860 959.66355 0.00000 416.55278 289.08758 DYNA EXTERN> -1887.29996 -3706.20754 0.00000 -2543.19150 0.00000 DYNA PRESS> 0.00000 -2516.65749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216100 UPDECI: Nonbond update at step 216120 UPDECI: Nonbond update at step 216140 UPDECI: Nonbond update at step 216160 UPDECI: Nonbond update at step 216180 DYNA> 216200 432.40000 -3779.31598 2046.75707 -5826.07305 299.97816 DYNA PROP> 21.54780 -3760.22275 2107.10095 19.09323 2397.56395 DYNA INTERN> 666.70174 934.20660 0.00000 420.14434 302.00532 DYNA EXTERN> -1878.35687 -3744.23669 0.00000 -2526.53749 0.00000 DYNA PRESS> 0.00000 -1598.37597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 216200 432.40000 -3779.31598 2046.75707 -5826.07305 299.97816 DYNA PROP> 21.54780 -3762.58985 2107.10095 16.72613 2397.56395 DYNA INTERN> 666.70174 934.20660 0.00000 420.14434 302.00532 DYNA EXTERN> -1878.35687 -3744.23669 0.00000 -2526.53749 0.00000 DYNA PRESS> 0.00000 -1598.37597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216200 UPDECI: Nonbond update at step 216220 UPDECI: Nonbond update at step 216240 UPDECI: Nonbond update at step 216260 UPDECI: Nonbond update at step 216280 DYNA> 216300 432.60000 -3779.85852 2061.55887 -5841.41740 302.14755 DYNA PROP> 21.35510 -3759.34491 2120.53975 20.51361 2893.97811 DYNA INTERN> 678.01331 940.44746 0.00000 359.06354 303.98406 DYNA EXTERN> -1883.12670 -3717.01061 0.00000 -2522.78847 0.00000 DYNA PRESS> 0.00000 -1929.31874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216300 UPDECI: Nonbond update at step 216320 UPDECI: Nonbond update at step 216340 UPDECI: Nonbond update at step 216360 UPDECI: Nonbond update at step 216380 DYNA> 216400 432.80000 -3778.97356 2029.69630 -5808.66987 297.47769 DYNA PROP> 21.59035 -3759.73023 2089.83624 19.24334 2581.06664 DYNA INTERN> 677.97525 957.87170 0.00000 392.26516 305.54618 DYNA EXTERN> -1893.94455 -3722.89235 0.00000 -2525.49125 0.00000 DYNA PRESS> 0.00000 -1720.71109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 216400 432.80000 -3778.97356 2029.69630 -5808.66987 297.47769 DYNA PROP> 21.59035 -3761.63027 2089.83624 17.34329 2581.06664 DYNA INTERN> 677.97525 957.87170 0.00000 392.26516 305.54618 DYNA EXTERN> -1893.94455 -3722.89235 0.00000 -2525.49125 0.00000 DYNA PRESS> 0.00000 -1720.71109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216400 UPDECI: Nonbond update at step 216420 UPDECI: Nonbond update at step 216440 UPDECI: Nonbond update at step 216460 UPDECI: Nonbond update at step 216480 DYNA> 216500 433.00000 -3779.94315 2027.87658 -5807.81973 297.21098 DYNA PROP> 21.39338 -3758.68158 2086.40567 21.26157 2609.44880 DYNA INTERN> 687.81872 986.35270 0.00000 364.83997 292.13346 DYNA EXTERN> -1888.31832 -3727.94587 0.00000 -2522.70039 0.00000 DYNA PRESS> 0.00000 -1739.63253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216500 UPDECI: Nonbond update at step 216520 UPDECI: Nonbond update at step 216540 UPDECI: Nonbond update at step 216560 UPDECI: Nonbond update at step 216580 DYNA> 216600 433.20000 -3779.48630 2046.07668 -5825.56299 299.87844 DYNA PROP> 21.60592 -3759.52684 2105.76092 19.95947 2625.84364 DYNA INTERN> 672.45073 938.78915 0.00000 390.16286 302.07138 DYNA EXTERN> -1895.60229 -3710.93311 0.00000 -2522.50171 0.00000 DYNA PRESS> 0.00000 -1750.56242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 216600 433.20000 -3779.48630 2046.07668 -5825.56299 299.87844 DYNA PROP> 21.60592 -3762.22260 2105.76092 17.26370 2625.84364 DYNA INTERN> 672.45073 938.78915 0.00000 390.16286 302.07138 DYNA EXTERN> -1895.60229 -3710.93311 0.00000 -2522.50171 0.00000 DYNA PRESS> 0.00000 -1750.56242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216600 UPDECI: Nonbond update at step 216620 UPDECI: Nonbond update at step 216640 UPDECI: Nonbond update at step 216660 UPDECI: Nonbond update at step 216680 DYNA> 216700 433.40000 -3778.65907 2002.05611 -5780.71518 293.42667 DYNA PROP> 21.69586 -3759.14047 2062.45955 19.51860 1917.55962 DYNA INTERN> 684.24317 954.10754 0.00000 400.33861 300.69301 DYNA EXTERN> -1867.18365 -3725.06801 0.00000 -2527.84583 0.00000 DYNA PRESS> 0.00000 -1278.37308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216700 UPDECI: Nonbond update at step 216720 UPDECI: Nonbond update at step 216740 UPDECI: Nonbond update at step 216760 UPDECI: Nonbond update at step 216780 DYNA> 216800 433.60000 -3781.11941 2053.49049 -5834.60990 300.96503 DYNA PROP> 21.16886 -3758.56606 2111.55612 22.55335 1935.25975 DYNA INTERN> 653.50186 928.05012 0.00000 410.39764 288.74935 DYNA EXTERN> -1862.37582 -3715.74005 0.00000 -2537.19301 0.00000 DYNA PRESS> 0.00000 -1290.17317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 216800 433.60000 -3781.11941 2053.49049 -5834.60990 300.96503 DYNA PROP> 21.16886 -3755.38631 2111.55612 25.73310 1935.25975 DYNA INTERN> 653.50186 928.05012 0.00000 410.39764 288.74935 DYNA EXTERN> -1862.37582 -3715.74005 0.00000 -2537.19301 0.00000 DYNA PRESS> 0.00000 -1290.17317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216800 UPDECI: Nonbond update at step 216820 UPDECI: Nonbond update at step 216840 UPDECI: Nonbond update at step 216860 UPDECI: Nonbond update at step 216880 DYNA> 216900 433.80000 -3780.70189 2061.86864 -5842.57053 302.19295 DYNA PROP> 21.22287 -3758.93145 2120.07711 21.77044 1234.83437 DYNA INTERN> 662.53329 932.30894 0.00000 370.38538 302.54770 DYNA EXTERN> -1854.46194 -3738.21133 0.00000 -2517.67258 0.00000 DYNA PRESS> 0.00000 -823.22291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 216900 UPDECI: Nonbond update at step 216920 UPDECI: Nonbond update at step 216940 UPDECI: Nonbond update at step 216960 UPDECI: Nonbond update at step 216980 DYNA> 217000 434.00000 -3778.18380 2042.16133 -5820.34512 299.30459 DYNA PROP> 21.53916 -3758.25503 2102.02137 19.92876 2287.31857 DYNA INTERN> 653.35667 945.66711 0.00000 386.91527 289.23906 DYNA EXTERN> -1853.90266 -3710.11804 0.00000 -2531.50253 0.00000 DYNA PRESS> 0.00000 -1524.87905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 434.00000 -3779.46932 2039.05793 -5818.52725 298.84975 AVER PROP> 21.52156 -3759.51769 2098.92304 19.95164 2014.09678 AVER INTERN> 678.02092 940.84277 0.00000 384.79139 301.03143 AVER EXTERN> -1865.86154 -3730.07050 0.00000 -2527.28173 0.00000 AVER PRESS> 0.00000 -1342.73119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 434.00000 1.37313 24.93474 25.73521 3.65450 FLUC PROP> 0.24445 0.72825 24.18445 1.32017 697.70998 FLUC INTERN> 16.78234 22.10998 0.00000 17.03919 11.60118 FLUC EXTERN> 19.57996 16.91982 0.00000 7.84732 0.00000 FLUC PRESS> 0.00000 465.13999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.12613005E-03 2.12613005E-03 E AT STEP 0 : -3760.5818 -3760.5818 CORR. COEFFICIENT : 0.84278715 0.84278715 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 217000 434.00000 -3778.18380 2042.16133 -5820.34512 299.30459 DYNA PROP> 21.53916 -3756.29856 2102.02137 21.88524 2287.31857 DYNA INTERN> 653.35667 945.66711 0.00000 386.91527 289.23906 DYNA EXTERN> -1853.90266 -3710.11804 0.00000 -2531.50253 0.00000 DYNA PRESS> 0.00000 -1524.87905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217000 UPDECI: Nonbond update at step 217020 UPDECI: Nonbond update at step 217040 UPDECI: Nonbond update at step 217060 UPDECI: Nonbond update at step 217080 DYNA> 217100 434.20000 -3780.57968 2045.62595 -5826.20562 299.81238 DYNA PROP> 21.24041 -3759.33804 2104.09176 21.24164 1968.89198 DYNA INTERN> 643.74969 950.55253 0.00000 362.10378 311.42934 DYNA EXTERN> -1865.71685 -3676.61771 0.00000 -2551.70640 0.00000 DYNA PRESS> 0.00000 -1312.59466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217100 UPDECI: Nonbond update at step 217120 UPDECI: Nonbond update at step 217140 UPDECI: Nonbond update at step 217160 UPDECI: Nonbond update at step 217180 DYNA> 217200 434.40000 -3779.10660 2031.26998 -5810.37658 297.70833 DYNA PROP> 21.68583 -3759.69370 2091.67793 19.41290 2275.08669 DYNA INTERN> 688.37900 921.79069 0.00000 395.08763 314.85906 DYNA EXTERN> -1863.04352 -3711.91214 0.00000 -2555.53730 0.00000 DYNA PRESS> 0.00000 -1516.72446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 217200 434.40000 -3779.10660 2031.26998 -5810.37658 297.70833 DYNA PROP> 21.68583 -3755.78691 2091.67793 23.31969 2275.08669 DYNA INTERN> 688.37900 921.79069 0.00000 395.08763 314.85906 DYNA EXTERN> -1863.04352 -3711.91214 0.00000 -2555.53730 0.00000 DYNA PRESS> 0.00000 -1516.72446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217200 UPDECI: Nonbond update at step 217220 UPDECI: Nonbond update at step 217240 UPDECI: Nonbond update at step 217260 UPDECI: Nonbond update at step 217280 DYNA> 217300 434.60000 -3778.78317 1986.25108 -5765.03425 291.11024 DYNA PROP> 21.67828 -3759.16408 2046.08162 19.61910 1656.99834 DYNA INTERN> 689.18087 948.41182 0.00000 383.20073 313.72278 DYNA EXTERN> -1852.84310 -3704.87147 0.00000 -2541.83588 0.00000 DYNA PRESS> 0.00000 -1104.66556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217300 UPDECI: Nonbond update at step 217320 UPDECI: Nonbond update at step 217340 UPDECI: Nonbond update at step 217360 UPDECI: Nonbond update at step 217380 DYNA> 217400 434.80000 -3779.85216 2060.05753 -5839.90969 301.92751 DYNA PROP> 21.41693 -3759.65415 2119.55404 20.19801 2930.37086 DYNA INTERN> 665.71316 946.38328 0.00000 360.15180 322.05555 DYNA EXTERN> -1842.93904 -3737.92946 0.00000 -2553.34498 0.00000 DYNA PRESS> 0.00000 -1953.58057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 217400 434.80000 -3779.85216 2060.05753 -5839.90969 301.92751 DYNA PROP> 21.41693 -3761.22487 2119.55404 18.62730 2930.37086 DYNA INTERN> 665.71316 946.38328 0.00000 360.15180 322.05555 DYNA EXTERN> -1842.93904 -3737.92946 0.00000 -2553.34498 0.00000 DYNA PRESS> 0.00000 -1953.58057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217400 UPDECI: Nonbond update at step 217420 UPDECI: Nonbond update at step 217440 UPDECI: Nonbond update at step 217460 UPDECI: Nonbond update at step 217480 DYNA> 217500 435.00000 -3780.68444 2082.64752 -5863.33196 305.23836 DYNA PROP> 21.25997 -3759.45415 2141.21075 21.23029 1190.47186 DYNA INTERN> 635.09517 963.71166 0.00000 361.20196 293.32182 DYNA EXTERN> -1856.41795 -3715.47082 0.00000 -2544.77379 0.00000 DYNA PRESS> 0.00000 -793.64791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217500 UPDECI: Nonbond update at step 217520 UPDECI: Nonbond update at step 217540 UPDECI: Nonbond update at step 217560 UPDECI: Nonbond update at step 217580 DYNA> 217600 435.20000 -3780.14980 2022.85401 -5803.00381 296.47486 DYNA PROP> 21.39619 -3759.22402 2082.00600 20.92578 3375.10935 DYNA INTERN> 704.43538 948.10077 0.00000 372.14388 317.48632 DYNA EXTERN> -1871.13642 -3733.78307 0.00000 -2540.25068 0.00000 DYNA PRESS> 0.00000 -2250.07290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 217600 435.20000 -3780.14980 2022.85401 -5803.00381 296.47486 DYNA PROP> 21.39619 -3763.71864 2082.00600 16.43117 3375.10935 DYNA INTERN> 704.43538 948.10077 0.00000 372.14388 317.48632 DYNA EXTERN> -1871.13642 -3733.78307 0.00000 -2540.25068 0.00000 DYNA PRESS> 0.00000 -2250.07290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217600 UPDECI: Nonbond update at step 217620 UPDECI: Nonbond update at step 217640 UPDECI: Nonbond update at step 217660 UPDECI: Nonbond update at step 217680 DYNA> 217700 435.40000 -3777.12955 2004.67043 -5781.79998 293.80983 DYNA PROP> 21.67402 -3758.40971 2066.07105 18.71984 468.77218 DYNA INTERN> 673.56417 930.46844 0.00000 384.45210 313.96086 DYNA EXTERN> -1821.97422 -3744.28255 0.00000 -2517.98880 0.00000 DYNA PRESS> 0.00000 -312.51479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217700 UPDECI: Nonbond update at step 217720 UPDECI: Nonbond update at step 217740 UPDECI: Nonbond update at step 217760 UPDECI: Nonbond update at step 217780 DYNA> 217800 435.60000 -3777.56878 2040.97125 -5818.54003 299.13017 DYNA PROP> 21.68156 -3757.69090 2101.14759 19.87788 1536.42364 DYNA INTERN> 684.69177 878.42445 0.00000 412.26841 312.77831 DYNA EXTERN> -1854.80306 -3727.24857 0.00000 -2524.65135 0.00000 DYNA PRESS> 0.00000 -1024.28243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 217800 435.60000 -3777.56878 2040.97125 -5818.54003 299.13017 DYNA PROP> 21.68156 -3753.95395 2101.14759 23.61484 1536.42364 DYNA INTERN> 684.69177 878.42445 0.00000 412.26841 312.77831 DYNA EXTERN> -1854.80306 -3727.24857 0.00000 -2524.65135 0.00000 DYNA PRESS> 0.00000 -1024.28243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217800 UPDECI: Nonbond update at step 217820 UPDECI: Nonbond update at step 217840 UPDECI: Nonbond update at step 217860 UPDECI: Nonbond update at step 217880 DYNA> 217900 435.80000 -3776.08325 1984.09740 -5760.18065 290.79459 DYNA PROP> 21.72596 -3757.08015 2045.24378 19.00311 2758.57594 DYNA INTERN> 699.88082 949.40326 0.00000 399.31974 318.85809 DYNA EXTERN> -1835.57705 -3768.87096 0.00000 -2523.19456 0.00000 DYNA PRESS> 0.00000 -1839.05063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 217900 UPDECI: Nonbond update at step 217920 UPDECI: Nonbond update at step 217940 UPDECI: Nonbond update at step 217960 UPDECI: Nonbond update at step 217980 DYNA> 218000 436.00000 -3777.23460 2060.31391 -5837.54851 301.96509 DYNA PROP> 21.41257 -3757.13984 2120.46154 20.09476 2425.70343 DYNA INTERN> 659.62209 959.38318 0.00000 381.68489 307.90131 DYNA EXTERN> -1883.96953 -3747.31808 0.00000 -2514.85236 0.00000 DYNA PRESS> 0.00000 -1617.13562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 436.00000 -3778.70011 2032.92007 -5811.62018 297.95017 AVER PROP> 21.53820 -3758.75066 2092.76881 19.94944 2139.10115 AVER INTERN> 680.68434 932.96498 0.00000 380.94637 310.21378 AVER EXTERN> -1850.74812 -3728.19285 0.00000 -2537.48867 0.00000 AVER PRESS> 0.00000 -1426.06743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 436.00000 1.34494 22.96604 23.63087 3.36596 FLUC PROP> 0.20644 0.91284 22.32858 1.14653 838.97758 FLUC INTERN> 16.68798 22.27878 0.00000 15.12045 12.24551 FLUC EXTERN> 20.81929 22.95407 0.00000 12.55004 0.00000 FLUC PRESS> 0.00000 559.31839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.44007997E-03 2.44007997E-03 E AT STEP 0 : -3759.9719 -3759.9719 CORR. COEFFICIENT : 0.77164578 0.77164578 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 218000 436.00000 -3777.23460 2060.31391 -5837.54851 301.96509 DYNA PROP> 21.41257 -3754.42871 2120.46154 22.80589 2425.70343 DYNA INTERN> 659.62209 959.38318 0.00000 381.68489 307.90131 DYNA EXTERN> -1883.96953 -3747.31808 0.00000 -2514.85236 0.00000 DYNA PRESS> 0.00000 -1617.13562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218000 UPDECI: Nonbond update at step 218020 UPDECI: Nonbond update at step 218040 UPDECI: Nonbond update at step 218060 UPDECI: Nonbond update at step 218080 DYNA> 218100 436.20000 -3777.42562 2056.85684 -5834.28246 301.45841 DYNA PROP> 21.52254 -3758.75806 2117.34887 18.66756 1759.42786 DYNA INTERN> 665.47577 968.14408 0.00000 375.47109 300.27905 DYNA EXTERN> -1864.22705 -3756.07583 0.00000 -2523.34956 0.00000 DYNA PRESS> 0.00000 -1172.95190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218100 UPDECI: Nonbond update at step 218120 UPDECI: Nonbond update at step 218140 UPDECI: Nonbond update at step 218160 UPDECI: Nonbond update at step 218180 DYNA> 218200 436.40000 -3781.73424 2065.38405 -5847.11830 302.70818 DYNA PROP> 21.04823 -3759.65780 2122.66296 22.07644 2736.07238 DYNA INTERN> 654.70146 963.60626 0.00000 394.24057 293.70403 DYNA EXTERN> -1870.25324 -3726.32216 0.00000 -2556.79522 0.00000 DYNA PRESS> 0.00000 -1824.04825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 218200 436.40000 -3781.73424 2065.38405 -5847.11830 302.70818 DYNA PROP> 21.04823 -3758.15035 2122.66296 23.58389 2736.07238 DYNA INTERN> 654.70146 963.60626 0.00000 394.24057 293.70403 DYNA EXTERN> -1870.25324 -3726.32216 0.00000 -2556.79522 0.00000 DYNA PRESS> 0.00000 -1824.04825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218200 UPDECI: Nonbond update at step 218220 UPDECI: Nonbond update at step 218240 UPDECI: Nonbond update at step 218260 UPDECI: Nonbond update at step 218280 DYNA> 218300 436.60000 -3778.20597 2015.39313 -5793.59910 295.38138 DYNA PROP> 21.56121 -3759.58618 2075.74823 18.61979 3695.35387 DYNA INTERN> 688.82104 993.22345 0.00000 381.65512 299.44804 DYNA EXTERN> -1861.51175 -3726.68491 0.00000 -2568.55008 0.00000 DYNA PRESS> 0.00000 -2463.56925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218300 UPDECI: Nonbond update at step 218320 UPDECI: Nonbond update at step 218340 UPDECI: Nonbond update at step 218360 UPDECI: Nonbond update at step 218380 DYNA> 218400 436.80000 -3778.07271 2029.85397 -5807.92669 297.50080 DYNA PROP> 21.75970 -3759.15950 2090.15236 18.91322 2382.13310 DYNA INTERN> 712.03213 949.03556 0.00000 379.26047 279.08308 DYNA EXTERN> -1852.49061 -3713.66278 0.00000 -2561.18453 0.00000 DYNA PRESS> 0.00000 -1588.08873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 218400 436.80000 -3778.07271 2029.85397 -5807.92669 297.50080 DYNA PROP> 21.75970 -3757.45270 2090.15236 20.62002 2382.13310 DYNA INTERN> 712.03213 949.03556 0.00000 379.26047 279.08308 DYNA EXTERN> -1852.49061 -3713.66278 0.00000 -2561.18453 0.00000 DYNA PRESS> 0.00000 -1588.08873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218400 UPDECI: Nonbond update at step 218420 UPDECI: Nonbond update at step 218440 UPDECI: Nonbond update at step 218460 UPDECI: Nonbond update at step 218480 DYNA> 218500 437.00000 -3777.84298 2033.83749 -5811.68047 298.08463 DYNA PROP> 21.49828 -3758.78046 2093.67409 19.06252 2980.41453 DYNA INTERN> 687.13878 955.20814 0.00000 369.33043 311.63150 DYNA EXTERN> -1861.70591 -3724.50694 0.00000 -2548.77647 0.00000 DYNA PRESS> 0.00000 -1986.94302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218500 UPDECI: Nonbond update at step 218520 UPDECI: Nonbond update at step 218540 UPDECI: Nonbond update at step 218560 UPDECI: Nonbond update at step 218580 DYNA> 218600 437.20000 -3776.17416 2014.58813 -5790.76229 295.26339 DYNA PROP> 21.39330 -3757.07733 2074.68073 19.09683 2370.45016 DYNA INTERN> 677.96208 927.26592 0.00000 389.01334 312.16059 DYNA EXTERN> -1836.84192 -3730.54876 0.00000 -2529.77355 0.00000 DYNA PRESS> 0.00000 -1580.30010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 218600 437.20000 -3776.17416 2014.58813 -5790.76229 295.26339 DYNA PROP> 21.39330 -3761.77411 2074.68073 14.40004 2370.45016 DYNA INTERN> 677.96208 927.26592 0.00000 389.01334 312.16059 DYNA EXTERN> -1836.84192 -3730.54876 0.00000 -2529.77355 0.00000 DYNA PRESS> 0.00000 -1580.30010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218600 UPDECI: Nonbond update at step 218620 UPDECI: Nonbond update at step 218640 UPDECI: Nonbond update at step 218660 UPDECI: Nonbond update at step 218680 DYNA> 218700 437.40000 -3777.15123 2051.25948 -5828.41071 300.63804 DYNA PROP> 21.35883 -3757.91373 2110.56242 19.23751 2591.43682 DYNA INTERN> 670.37603 908.40122 0.00000 385.41615 298.20712 DYNA EXTERN> -1821.00753 -3741.36262 0.00000 -2528.44109 0.00000 DYNA PRESS> 0.00000 -1727.62454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218700 UPDECI: Nonbond update at step 218720 UPDECI: Nonbond update at step 218740 UPDECI: Nonbond update at step 218760 UPDECI: Nonbond update at step 218780 DYNA> 218800 437.60000 -3777.43122 2082.94669 -5860.37790 305.28221 DYNA PROP> 21.25060 -3757.65043 2141.78044 19.78078 1878.96444 DYNA INTERN> 642.98103 937.73655 0.00000 388.57886 298.49139 DYNA EXTERN> -1866.67453 -3735.03853 0.00000 -2526.45267 0.00000 DYNA PRESS> 0.00000 -1252.64296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 218800 437.60000 -3777.43122 2082.94669 -5860.37790 305.28221 DYNA PROP> 21.25060 -3758.06941 2141.78044 19.36181 1878.96444 DYNA INTERN> 642.98103 937.73655 0.00000 388.57886 298.49139 DYNA EXTERN> -1866.67453 -3735.03853 0.00000 -2526.45267 0.00000 DYNA PRESS> 0.00000 -1252.64296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218800 UPDECI: Nonbond update at step 218820 UPDECI: Nonbond update at step 218840 UPDECI: Nonbond update at step 218860 UPDECI: Nonbond update at step 218880 DYNA> 218900 437.80000 -3775.54951 2006.60369 -5782.15320 294.09317 DYNA PROP> 21.46277 -3758.11984 2067.54706 17.42968 856.25170 DYNA INTERN> 655.00197 977.11354 0.00000 394.63577 321.47874 DYNA EXTERN> -1817.87820 -3770.52464 0.00000 -2541.98039 0.00000 DYNA PRESS> 0.00000 -570.83447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 218900 UPDECI: Nonbond update at step 218920 UPDECI: Nonbond update at step 218940 UPDECI: Nonbond update at step 218960 UPDECI: Nonbond update at step 218980 DYNA> 219000 438.00000 -3776.39203 2023.35659 -5799.74862 296.54852 DYNA PROP> 21.46903 -3758.47303 2083.67624 17.91900 1885.93419 DYNA INTERN> 659.24239 980.42079 0.00000 396.97900 298.59745 DYNA EXTERN> -1867.55660 -3719.13851 0.00000 -2548.29314 0.00000 DYNA PRESS> 0.00000 -1257.28946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 438.00000 -3778.03290 2040.01020 -5818.04311 298.98932 AVER PROP> 21.38972 -3758.27068 2099.30490 19.76223 2114.74211 AVER INTERN> 670.21622 943.28140 0.00000 386.42896 306.13071 AVER EXTERN> -1846.89269 -3737.85066 0.00000 -2539.35706 0.00000 AVER PRESS> 0.00000 -1409.82808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 438.00000 1.46034 23.34366 23.98603 3.42131 FLUC PROP> 0.22842 0.94205 22.68420 1.21761 807.79944 FLUC INTERN> 17.94950 20.85009 0.00000 11.16460 12.06888 FLUC EXTERN> 17.28310 23.65042 0.00000 15.67976 0.00000 FLUC PRESS> 0.00000 538.53296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.59672456E-03 1.59672456E-03 E AT STEP 0 : -3759.0698 -3759.0698 CORR. COEFFICIENT : 0.48929012 0.48929012 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 219000 438.00000 -3776.39203 2023.35659 -5799.74862 296.54852 DYNA PROP> 21.46903 -3760.52431 2083.67624 15.86772 1885.93419 DYNA INTERN> 659.24239 980.42079 0.00000 396.97900 298.59745 DYNA EXTERN> -1867.55660 -3719.13851 0.00000 -2548.29314 0.00000 DYNA PRESS> 0.00000 -1257.28946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219000 UPDECI: Nonbond update at step 219020 UPDECI: Nonbond update at step 219040 UPDECI: Nonbond update at step 219060 UPDECI: Nonbond update at step 219080 DYNA> 219100 438.20000 -3775.41654 2048.86030 -5824.27684 300.28641 DYNA PROP> 21.46603 -3757.58730 2109.74749 17.82923 2149.41679 DYNA INTERN> 672.75608 936.88905 0.00000 389.33668 304.15126 DYNA EXTERN> -1817.30987 -3770.97746 0.00000 -2539.12258 0.00000 DYNA PRESS> 0.00000 -1432.94453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219100 UPDECI: Nonbond update at step 219120 UPDECI: Nonbond update at step 219140 UPDECI: Nonbond update at step 219160 UPDECI: Nonbond update at step 219180 DYNA> 219200 438.40000 -3774.29135 1989.58365 -5763.87501 291.59867 DYNA PROP> 21.69118 -3757.24874 2050.65575 17.04262 3889.98295 DYNA INTERN> 685.96499 964.47658 0.00000 397.24827 309.28453 DYNA EXTERN> -1845.63415 -3732.16777 0.00000 -2543.04746 0.00000 DYNA PRESS> 0.00000 -2593.32196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 219200 438.40000 -3774.29135 1989.58365 -5763.87501 291.59867 DYNA PROP> 21.69118 -3753.94841 2050.65575 20.34294 3889.98295 DYNA INTERN> 685.96499 964.47658 0.00000 397.24827 309.28453 DYNA EXTERN> -1845.63415 -3732.16777 0.00000 -2543.04746 0.00000 DYNA PRESS> 0.00000 -2593.32196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219200 UPDECI: Nonbond update at step 219220 UPDECI: Nonbond update at step 219240 UPDECI: Nonbond update at step 219260 UPDECI: Nonbond update at step 219280 DYNA> 219300 438.60000 -3776.40900 2027.61905 -5804.02805 297.17324 DYNA PROP> 21.38712 -3756.85385 2086.50025 19.55516 2672.02799 DYNA INTERN> 678.71586 923.73790 0.00000 405.80613 309.26496 DYNA EXTERN> -1824.04425 -3763.72425 0.00000 -2533.78441 0.00000 DYNA PRESS> 0.00000 -1781.35199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219300 UPDECI: Nonbond update at step 219320 UPDECI: Nonbond update at step 219340 UPDECI: Nonbond update at step 219360 UPDECI: Nonbond update at step 219380 DYNA> 219400 438.80000 -3778.35572 2047.31297 -5825.66869 300.05963 DYNA PROP> 20.98365 -3756.90719 2104.18050 21.44853 1507.44662 DYNA INTERN> 655.78371 913.99117 0.00000 389.84172 303.67788 DYNA EXTERN> -1842.84910 -3714.21263 0.00000 -2531.90144 0.00000 DYNA PRESS> 0.00000 -1004.96441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 219400 438.80000 -3778.35572 2047.31297 -5825.66869 300.05963 DYNA PROP> 20.98365 -3767.62113 2104.18050 10.73460 1507.44662 DYNA INTERN> 655.78371 913.99117 0.00000 389.84172 303.67788 DYNA EXTERN> -1842.84910 -3714.21263 0.00000 -2531.90144 0.00000 DYNA PRESS> 0.00000 -1004.96441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219400 UPDECI: Nonbond update at step 219420 UPDECI: Nonbond update at step 219440 UPDECI: Nonbond update at step 219460 UPDECI: Nonbond update at step 219480 DYNA> 219500 439.00000 -3777.11337 2063.65074 -5840.76411 302.45414 DYNA PROP> 21.22600 -3757.34648 2122.31111 19.76689 1853.70034 DYNA INTERN> 660.24889 925.48830 0.00000 390.23520 297.21107 DYNA EXTERN> -1874.53413 -3700.33298 0.00000 -2539.08046 0.00000 DYNA PRESS> 0.00000 -1235.80023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219500 UPDECI: Nonbond update at step 219520 UPDECI: Nonbond update at step 219540 UPDECI: Nonbond update at step 219560 UPDECI: Nonbond update at step 219580 DYNA> 219600 439.20000 -3776.66927 2032.90418 -5809.57345 297.94784 DYNA PROP> 21.33525 -3757.10932 2091.55574 19.55995 3134.49169 DYNA INTERN> 693.74644 925.87917 0.00000 395.91741 298.61218 DYNA EXTERN> -1863.52425 -3732.80627 0.00000 -2527.39812 0.00000 DYNA PRESS> 0.00000 -2089.66113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 219600 439.20000 -3776.66927 2032.90418 -5809.57345 297.94784 DYNA PROP> 21.33525 -3761.14348 2091.55574 15.52578 3134.49169 DYNA INTERN> 693.74644 925.87917 0.00000 395.91741 298.61218 DYNA EXTERN> -1863.52425 -3732.80627 0.00000 -2527.39812 0.00000 DYNA PRESS> 0.00000 -2089.66113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219600 UPDECI: Nonbond update at step 219620 UPDECI: Nonbond update at step 219640 UPDECI: Nonbond update at step 219660 UPDECI: Nonbond update at step 219680 DYNA> 219700 439.40000 -3775.98888 2052.88991 -5828.87879 300.87700 DYNA PROP> 21.67279 -3757.95316 2113.13409 18.03572 1836.46893 DYNA INTERN> 668.36408 948.99903 0.00000 394.08531 302.44712 DYNA EXTERN> -1823.53714 -3771.81025 0.00000 -2547.42694 0.00000 DYNA PRESS> 0.00000 -1224.31262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219700 UPDECI: Nonbond update at step 219720 UPDECI: Nonbond update at step 219740 UPDECI: Nonbond update at step 219760 UPDECI: Nonbond update at step 219780 DYNA> 219800 439.60000 -3778.11408 2058.61045 -5836.72453 301.71542 DYNA PROP> 21.08904 -3757.47290 2116.36768 20.64118 3821.94240 DYNA INTERN> 657.60244 930.91631 0.00000 378.10068 299.12262 DYNA EXTERN> -1843.49768 -3701.53736 0.00000 -2557.43154 0.00000 DYNA PRESS> 0.00000 -2547.96160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 219800 439.60000 -3778.11408 2058.61045 -5836.72453 301.71542 DYNA PROP> 21.08904 -3754.89184 2116.36768 23.22225 3821.94240 DYNA INTERN> 657.60244 930.91631 0.00000 378.10068 299.12262 DYNA EXTERN> -1843.49768 -3701.53736 0.00000 -2557.43154 0.00000 DYNA PRESS> 0.00000 -2547.96160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219800 UPDECI: Nonbond update at step 219820 UPDECI: Nonbond update at step 219840 UPDECI: Nonbond update at step 219860 UPDECI: Nonbond update at step 219880 DYNA> 219900 439.80000 -3776.43179 2019.22376 -5795.65554 295.94280 DYNA PROP> 21.32802 -3756.72950 2077.86622 19.70229 1349.13912 DYNA INTERN> 643.41063 943.70799 0.00000 399.52615 320.97805 DYNA EXTERN> -1839.01130 -3712.10257 0.00000 -2552.16449 0.00000 DYNA PRESS> 0.00000 -899.42608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 219900 UPDECI: Nonbond update at step 219920 UPDECI: Nonbond update at step 219940 UPDECI: Nonbond update at step 219960 UPDECI: Nonbond update at step 219980 DYNA> 220000 440.00000 -3776.55250 2044.84490 -5821.39740 299.69791 DYNA PROP> 21.36002 -3756.56154 2103.31978 19.99096 1558.54289 DYNA INTERN> 651.83409 917.89533 0.00000 391.41216 294.43717 DYNA EXTERN> -1821.37273 -3719.11660 0.00000 -2536.48681 0.00000 DYNA PRESS> 0.00000 -1039.02859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 440.00000 -3776.75069 2038.08741 -5814.83810 298.70751 AVER PROP> 21.30345 -3757.14293 2096.90925 19.60776 2133.83462 AVER INTERN> 666.41211 945.19665 0.00000 392.68797 302.69757 AVER EXTERN> -1849.84702 -3730.24756 0.00000 -2541.73781 0.00000 AVER PRESS> 0.00000 -1422.55641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 440.00000 1.19336 24.42388 25.13427 3.57963 FLUC PROP> 0.22128 0.41823 23.74353 1.23482 819.39074 FLUC INTERN> 17.34751 21.24764 0.00000 11.17037 11.63954 FLUC EXTERN> 19.01107 21.94626 0.00000 8.98960 0.00000 FLUC PRESS> 0.00000 546.26049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.88745940E-04 3.88745940E-04 E AT STEP 0 : -3757.3375 -3757.3375 CORR. COEFFICIENT : 0.26832295 0.26832295 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 220000 440.00000 -3776.55250 2044.84490 -5821.39740 299.69791 DYNA PROP> 21.36002 -3761.87125 2103.31978 14.68125 1558.54289 DYNA INTERN> 651.83409 917.89533 0.00000 391.41216 294.43717 DYNA EXTERN> -1821.37273 -3719.11660 0.00000 -2536.48681 0.00000 DYNA PRESS> 0.00000 -1039.02859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220000 UPDECI: Nonbond update at step 220020 UPDECI: Nonbond update at step 220040 UPDECI: Nonbond update at step 220060 UPDECI: Nonbond update at step 220080 DYNA> 220100 440.20000 -3774.81992 2031.05296 -5805.87287 297.67652 DYNA PROP> 21.44245 -3755.74979 2090.43302 19.07013 1831.23620 DYNA INTERN> 651.59426 969.56221 0.00000 375.51290 304.90345 DYNA EXTERN> -1856.24308 -3721.65193 0.00000 -2529.55070 0.00000 DYNA PRESS> 0.00000 -1220.82413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220100 UPDECI: Nonbond update at step 220120 UPDECI: Nonbond update at step 220140 UPDECI: Nonbond update at step 220160 UPDECI: Nonbond update at step 220180 DYNA> 220200 440.40000 -3777.57639 2088.89480 -5866.47118 306.15398 DYNA PROP> 20.79031 -3756.00121 2145.27669 21.57518 1100.70270 DYNA INTERN> 615.11294 935.21002 0.00000 374.58616 322.36417 DYNA EXTERN> -1855.16964 -3717.95021 0.00000 -2540.62461 0.00000 DYNA PRESS> 0.00000 -733.80180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 220200 440.40000 -3777.57639 2088.89480 -5866.47118 306.15398 DYNA PROP> 20.79031 -3764.83112 2145.27669 12.74526 1100.70270 DYNA INTERN> 615.11294 935.21002 0.00000 374.58616 322.36417 DYNA EXTERN> -1855.16964 -3717.95021 0.00000 -2540.62461 0.00000 DYNA PRESS> 0.00000 -733.80180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220200 UPDECI: Nonbond update at step 220220 UPDECI: Nonbond update at step 220240 UPDECI: Nonbond update at step 220260 UPDECI: Nonbond update at step 220280 DYNA> 220300 440.60000 -3775.77373 2047.81671 -5823.59044 300.13346 DYNA PROP> 21.34660 -3756.45787 2106.40762 19.31586 1386.42535 DYNA INTERN> 682.28670 916.84744 0.00000 388.37309 286.46273 DYNA EXTERN> -1826.51267 -3744.38850 0.00000 -2526.65922 0.00000 DYNA PRESS> 0.00000 -924.28357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220300 UPDECI: Nonbond update at step 220320 UPDECI: Nonbond update at step 220340 UPDECI: Nonbond update at step 220360 UPDECI: Nonbond update at step 220380 DYNA> 220400 440.80000 -3775.77135 2010.79451 -5786.56586 294.70739 DYNA PROP> 21.27418 -3756.20217 2069.24400 19.56918 1811.05314 DYNA INTERN> 678.84946 941.11581 0.00000 385.70161 296.92078 DYNA EXTERN> -1833.99709 -3715.64089 0.00000 -2539.51555 0.00000 DYNA PRESS> 0.00000 -1207.36876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 220400 440.80000 -3775.77135 2010.79451 -5786.56586 294.70739 DYNA PROP> 21.27418 -3748.06945 2069.24400 27.70191 1811.05314 DYNA INTERN> 678.84946 941.11581 0.00000 385.70161 296.92078 DYNA EXTERN> -1833.99709 -3715.64089 0.00000 -2539.51555 0.00000 DYNA PRESS> 0.00000 -1207.36876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220400 UPDECI: Nonbond update at step 220420 UPDECI: Nonbond update at step 220440 UPDECI: Nonbond update at step 220460 UPDECI: Nonbond update at step 220480 DYNA> 220500 441.00000 -3777.26490 2046.44611 -5823.71102 299.93258 DYNA PROP> 21.46525 -3757.45125 2104.60688 19.81366 1630.08421 DYNA INTERN> 660.50690 936.21377 0.00000 376.14883 308.91198 DYNA EXTERN> -1817.69677 -3737.58139 0.00000 -2550.21433 0.00000 DYNA PRESS> 0.00000 -1086.72281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220500 UPDECI: Nonbond update at step 220520 UPDECI: Nonbond update at step 220540 UPDECI: Nonbond update at step 220560 UPDECI: Nonbond update at step 220580 DYNA> 220600 441.20000 -3774.35702 2035.59747 -5809.95449 298.34258 DYNA PROP> 21.70488 -3756.89998 2096.27788 17.45704 3631.46474 DYNA INTERN> 673.17825 950.47783 0.00000 359.89654 311.87925 DYNA EXTERN> -1850.71155 -3692.44383 0.00000 -2562.23097 0.00000 DYNA PRESS> 0.00000 -2420.97650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 220600 441.20000 -3774.35702 2035.59747 -5809.95449 298.34258 DYNA PROP> 21.70488 -3748.28527 2096.27788 26.07175 3631.46474 DYNA INTERN> 673.17825 950.47783 0.00000 359.89654 311.87925 DYNA EXTERN> -1850.71155 -3692.44383 0.00000 -2562.23097 0.00000 DYNA PRESS> 0.00000 -2420.97650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220600 UPDECI: Nonbond update at step 220620 UPDECI: Nonbond update at step 220640 UPDECI: Nonbond update at step 220660 UPDECI: Nonbond update at step 220680 DYNA> 220700 441.40000 -3776.15169 2022.64260 -5798.79429 296.44388 DYNA PROP> 21.16248 -3756.58434 2080.59935 19.56735 1981.06920 DYNA INTERN> 663.81202 959.38199 0.00000 376.87393 282.40805 DYNA EXTERN> -1803.17238 -3717.85597 0.00000 -2560.24193 0.00000 DYNA PRESS> 0.00000 -1320.71280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220700 UPDECI: Nonbond update at step 220720 UPDECI: Nonbond update at step 220740 UPDECI: Nonbond update at step 220760 UPDECI: Nonbond update at step 220780 DYNA> 220800 441.60000 -3778.68525 2090.04035 -5868.72560 306.32187 DYNA PROP> 20.97294 -3756.56389 2146.23423 22.12136 2752.18892 DYNA INTERN> 648.32853 893.17656 0.00000 383.65277 305.90258 DYNA EXTERN> -1826.46550 -3704.46919 0.00000 -2568.85134 0.00000 DYNA PRESS> 0.00000 -1834.79261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 220800 441.60000 -3778.68525 2090.04035 -5868.72560 306.32187 DYNA PROP> 20.97294 -3765.52750 2146.23423 13.15775 2752.18892 DYNA INTERN> 648.32853 893.17656 0.00000 383.65277 305.90258 DYNA EXTERN> -1826.46550 -3704.46919 0.00000 -2568.85134 0.00000 DYNA PRESS> 0.00000 -1834.79261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220800 UPDECI: Nonbond update at step 220820 UPDECI: Nonbond update at step 220840 UPDECI: Nonbond update at step 220860 UPDECI: Nonbond update at step 220880 DYNA> 220900 441.80000 -3777.26843 2065.90121 -5843.16964 302.78398 DYNA PROP> 21.04271 -3756.51515 2123.16810 20.75328 2796.61136 DYNA INTERN> 647.70598 884.82715 0.00000 392.92152 315.93887 DYNA EXTERN> -1805.43674 -3720.83324 0.00000 -2558.29319 0.00000 DYNA PRESS> 0.00000 -1864.40757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220900 UPDECI: Nonbond update at step 220920 UPDECI: Nonbond update at step 220940 UPDECI: Nonbond update at step 220960 UPDECI: Nonbond update at step 220980 DYNA> 221000 442.00000 -3775.63536 2031.76763 -5807.40300 297.78127 DYNA PROP> 21.23581 -3755.90003 2090.03564 19.73533 1589.07410 DYNA INTERN> 656.67318 973.54355 0.00000 394.39860 316.93298 DYNA EXTERN> -1869.57529 -3724.45044 0.00000 -2554.92558 0.00000 DYNA PRESS> 0.00000 -1059.38274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 442.00000 -3775.96845 2034.35358 -5810.32203 298.16027 AVER PROP> 21.25294 -3756.46791 2092.85383 19.50054 2065.77724 AVER INTERN> 665.62540 938.78822 0.00000 382.10200 303.95522 AVER EXTERN> -1837.78188 -3714.44828 0.00000 -2548.56271 0.00000 AVER PRESS> 0.00000 -1377.18483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 442.00000 1.18845 25.75562 26.33879 3.77481 FLUC PROP> 0.22384 0.48508 25.18701 1.20649 752.31754 FLUC INTERN> 17.73204 19.56984 0.00000 10.41876 12.33247 FLUC EXTERN> 18.30909 22.18102 0.00000 13.05858 0.00000 FLUC PRESS> 0.00000 501.54503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.43606599E-04 -4.43606599E-04 E AT STEP 0 : -3756.2459 -3756.2459 CORR. COEFFICIENT : -0.26399525 -0.26399525 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 221000 442.00000 -3775.63536 2031.76763 -5807.40300 297.78127 DYNA PROP> 21.23581 -3758.94018 2090.03564 16.69518 1589.07410 DYNA INTERN> 656.67318 973.54355 0.00000 394.39860 316.93298 DYNA EXTERN> -1869.57529 -3724.45044 0.00000 -2554.92558 0.00000 DYNA PRESS> 0.00000 -1059.38274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221000 UPDECI: Nonbond update at step 221020 UPDECI: Nonbond update at step 221040 UPDECI: Nonbond update at step 221060 UPDECI: Nonbond update at step 221080 DYNA> 221100 442.20000 -3777.93468 2088.66693 -5866.60161 306.12058 DYNA PROP> 20.88864 -3755.47574 2145.16169 22.45894 1704.47078 DYNA INTERN> 641.62409 885.31527 0.00000 379.72103 322.24050 DYNA EXTERN> -1801.11593 -3746.36365 0.00000 -2548.02291 0.00000 DYNA PRESS> 0.00000 -1136.31385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221100 UPDECI: Nonbond update at step 221120 UPDECI: Nonbond update at step 221140 UPDECI: Nonbond update at step 221160 UPDECI: Nonbond update at step 221180 DYNA> 221200 442.40000 -3773.22008 2024.62171 -5797.84179 296.73394 DYNA PROP> 21.71132 -3755.34381 2085.31890 17.87627 2397.84269 DYNA INTERN> 696.20071 945.60428 0.00000 380.20086 315.29242 DYNA EXTERN> -1863.17674 -3725.41788 0.00000 -2546.54545 0.00000 DYNA PRESS> 0.00000 -1598.56180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 221200 442.40000 -3773.22008 2024.62171 -5797.84179 296.73394 DYNA PROP> 21.71132 -3744.54526 2085.31890 28.67482 2397.84269 DYNA INTERN> 696.20071 945.60428 0.00000 380.20086 315.29242 DYNA EXTERN> -1863.17674 -3725.41788 0.00000 -2546.54545 0.00000 DYNA PRESS> 0.00000 -1598.56180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221200 UPDECI: Nonbond update at step 221220 UPDECI: Nonbond update at step 221240 UPDECI: Nonbond update at step 221260 UPDECI: Nonbond update at step 221280 DYNA> 221300 442.60000 -3775.71881 2071.58512 -5847.30392 303.61702 DYNA PROP> 21.30998 -3755.44759 2129.71972 20.27122 2078.84919 DYNA INTERN> 689.77136 941.60214 0.00000 381.41663 299.04089 DYNA EXTERN> -1858.89335 -3754.03053 0.00000 -2546.21107 0.00000 DYNA PRESS> 0.00000 -1385.89946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221300 UPDECI: Nonbond update at step 221320 UPDECI: Nonbond update at step 221340 UPDECI: Nonbond update at step 221360 UPDECI: Nonbond update at step 221380 DYNA> 221400 442.80000 -3776.33359 2059.74779 -5836.08138 301.88211 DYNA PROP> 21.04759 -3756.02615 2117.73245 20.30745 3298.61483 DYNA INTERN> 658.80386 946.93946 0.00000 412.03069 297.20103 DYNA EXTERN> -1872.16000 -3720.63285 0.00000 -2558.26358 0.00000 DYNA PRESS> 0.00000 -2199.07655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 221400 442.80000 -3776.33359 2059.74779 -5836.08138 301.88211 DYNA PROP> 21.04759 -3755.38373 2117.73245 20.94986 3298.61483 DYNA INTERN> 658.80386 946.93946 0.00000 412.03069 297.20103 DYNA EXTERN> -1872.16000 -3720.63285 0.00000 -2558.26358 0.00000 DYNA PRESS> 0.00000 -2199.07655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221400 UPDECI: Nonbond update at step 221420 UPDECI: Nonbond update at step 221440 UPDECI: Nonbond update at step 221460 UPDECI: Nonbond update at step 221480 DYNA> 221500 443.00000 -3774.71626 2050.35006 -5825.06632 300.50476 DYNA PROP> 21.35903 -3755.77169 2109.26289 18.94458 1696.67707 DYNA INTERN> 645.93989 935.52032 0.00000 378.78361 311.29682 DYNA EXTERN> -1837.78512 -3715.84429 0.00000 -2542.97754 0.00000 DYNA PRESS> 0.00000 -1131.11805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221500 UPDECI: Nonbond update at step 221520 UPDECI: Nonbond update at step 221540 UPDECI: Nonbond update at step 221560 UPDECI: Nonbond update at step 221580 DYNA> 221600 443.20000 -3774.73870 2010.67523 -5785.41393 294.68991 DYNA PROP> 21.41062 -3755.55922 2069.63021 19.17948 3416.86127 DYNA INTERN> 691.22107 932.19960 0.00000 374.93738 323.03523 DYNA EXTERN> -1855.94228 -3700.22438 0.00000 -2550.64055 0.00000 DYNA PRESS> 0.00000 -2277.90751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 221600 443.20000 -3774.73870 2010.67523 -5785.41393 294.68991 DYNA PROP> 21.41062 -3748.09392 2069.63021 26.64477 3416.86127 DYNA INTERN> 691.22107 932.19960 0.00000 374.93738 323.03523 DYNA EXTERN> -1855.94228 -3700.22438 0.00000 -2550.64055 0.00000 DYNA PRESS> 0.00000 -2277.90751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221600 UPDECI: Nonbond update at step 221620 UPDECI: Nonbond update at step 221640 UPDECI: Nonbond update at step 221660 UPDECI: Nonbond update at step 221680 DYNA> 221700 443.40000 -3774.88092 2048.72452 -5823.60544 300.26651 DYNA PROP> 21.48265 -3756.35978 2107.75291 18.52114 2903.54390 DYNA INTERN> 699.27109 921.33169 0.00000 366.06096 316.92104 DYNA EXTERN> -1877.86034 -3688.26521 0.00000 -2561.06466 0.00000 DYNA PRESS> 0.00000 -1935.69594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221700 UPDECI: Nonbond update at step 221720 UPDECI: Nonbond update at step 221740 UPDECI: Nonbond update at step 221760 UPDECI: Nonbond update at step 221780 DYNA> 221800 443.60000 -3776.69102 2031.32561 -5808.01663 297.71648 DYNA PROP> 21.08406 -3755.60064 2088.93231 21.09038 1972.89089 DYNA INTERN> 664.26509 951.64951 0.00000 369.97432 311.52184 DYNA EXTERN> -1835.43298 -3715.52182 0.00000 -2554.47257 0.00000 DYNA PRESS> 0.00000 -1315.26059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 221800 443.60000 -3776.69102 2031.32561 -5808.01663 297.71648 DYNA PROP> 21.08406 -3753.99576 2088.93231 22.69527 1972.89089 DYNA INTERN> 664.26509 951.64951 0.00000 369.97432 311.52184 DYNA EXTERN> -1835.43298 -3715.52182 0.00000 -2554.47257 0.00000 DYNA PRESS> 0.00000 -1315.26059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221800 UPDECI: Nonbond update at step 221820 UPDECI: Nonbond update at step 221840 UPDECI: Nonbond update at step 221860 UPDECI: Nonbond update at step 221880 DYNA> 221900 443.80000 -3777.90041 2076.49532 -5854.39574 304.33668 DYNA PROP> 21.17616 -3757.16662 2134.57796 20.73380 1885.56323 DYNA INTERN> 642.01678 951.67832 0.00000 360.92999 319.06672 DYNA EXTERN> -1867.34930 -3700.02360 0.00000 -2560.71465 0.00000 DYNA PRESS> 0.00000 -1257.04215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 221900 UPDECI: Nonbond update at step 221920 UPDECI: Nonbond update at step 221940 UPDECI: Nonbond update at step 221960 UPDECI: Nonbond update at step 221980 DYNA> 222000 444.00000 -3776.17905 2042.74981 -5818.92886 299.39084 DYNA PROP> 21.47308 -3756.99564 2102.62025 19.18342 1546.26959 DYNA INTERN> 694.96633 928.84857 0.00000 382.40890 307.25692 DYNA EXTERN> -1851.14984 -3733.52456 0.00000 -2547.73518 0.00000 DYNA PRESS> 0.00000 -1030.84639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 444.00000 -3775.47287 2039.84176 -5815.31463 298.96463 AVER PROP> 21.29543 -3755.89890 2098.56732 19.57397 2101.50571 AVER INTERN> 666.33335 941.67665 0.00000 379.82029 311.12053 AVER EXTERN> -1840.54733 -3723.34591 0.00000 -2550.37220 0.00000 AVER PRESS> 0.00000 -1401.00381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 444.00000 1.27091 25.48050 26.19229 3.73449 FLUC PROP> 0.22794 0.54581 24.78479 1.23518 717.61594 FLUC INTERN> 18.29674 19.63637 0.00000 13.59907 13.35362 FLUC EXTERN> 22.66492 23.29886 0.00000 5.73187 0.00000 FLUC PRESS> 0.00000 478.41063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.17489938E-03 -1.17489938E-03 E AT STEP 0 : -3755.3109 -3755.3109 CORR. COEFFICIENT : -0.62139354 -0.62139354 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 222000 444.00000 -3776.17905 2042.74981 -5818.92886 299.39084 DYNA PROP> 21.47308 -3761.53009 2102.62025 14.64897 1546.26959 DYNA INTERN> 694.96633 928.84857 0.00000 382.40890 307.25692 DYNA EXTERN> -1851.14984 -3733.52456 0.00000 -2547.73518 0.00000 DYNA PRESS> 0.00000 -1030.84639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222000 UPDECI: Nonbond update at step 222020 UPDECI: Nonbond update at step 222040 UPDECI: Nonbond update at step 222060 UPDECI: Nonbond update at step 222080 DYNA> 222100 444.20000 -3775.48830 2005.69019 -5781.17849 293.95929 DYNA PROP> 21.46763 -3755.83508 2065.94034 19.65322 932.39366 DYNA INTERN> 663.01518 960.52814 0.00000 388.11682 317.82152 DYNA EXTERN> -1823.65355 -3744.73059 0.00000 -2542.27601 0.00000 DYNA PRESS> 0.00000 -621.59577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222100 UPDECI: Nonbond update at step 222120 UPDECI: Nonbond update at step 222140 UPDECI: Nonbond update at step 222160 UPDECI: Nonbond update at step 222180 DYNA> 222200 444.40000 -3775.19161 2050.77445 -5825.96606 300.56696 DYNA PROP> 21.13941 -3755.24744 2109.96972 19.94417 2182.93714 DYNA INTERN> 669.91343 951.59679 0.00000 380.37761 323.17713 DYNA EXTERN> -1840.52149 -3782.38108 0.00000 -2528.12845 0.00000 DYNA PRESS> 0.00000 -1455.29143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 222200 444.40000 -3775.19161 2050.77445 -5825.96606 300.56696 DYNA PROP> 21.13941 -3756.78996 2109.96972 18.40165 2182.93714 DYNA INTERN> 669.91343 951.59679 0.00000 380.37761 323.17713 DYNA EXTERN> -1840.52149 -3782.38108 0.00000 -2528.12845 0.00000 DYNA PRESS> 0.00000 -1455.29143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222200 UPDECI: Nonbond update at step 222220 UPDECI: Nonbond update at step 222240 UPDECI: Nonbond update at step 222260 UPDECI: Nonbond update at step 222280 DYNA> 222300 444.60000 -3774.53046 2041.21167 -5815.74213 299.16541 DYNA PROP> 21.36833 -3755.46235 2101.55941 19.06811 1537.47254 DYNA INTERN> 641.18168 980.22648 0.00000 353.97228 314.90703 DYNA EXTERN> -1860.15778 -3707.05664 0.00000 -2538.81517 0.00000 DYNA PRESS> 0.00000 -1024.98170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222300 UPDECI: Nonbond update at step 222320 UPDECI: Nonbond update at step 222340 UPDECI: Nonbond update at step 222360 UPDECI: Nonbond update at step 222380 DYNA> 222400 444.80000 -3775.24818 2062.39850 -5837.64668 302.27061 DYNA PROP> 21.63476 -3755.47044 2122.52158 19.77774 1900.27850 DYNA INTERN> 690.62076 913.79757 0.00000 379.39671 298.26623 DYNA EXTERN> -1865.96301 -3714.73269 0.00000 -2539.03226 0.00000 DYNA PRESS> 0.00000 -1266.85234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 222400 444.80000 -3775.24818 2062.39850 -5837.64668 302.27061 DYNA PROP> 21.63476 -3755.27652 2122.52158 19.97166 1900.27850 DYNA INTERN> 690.62076 913.79757 0.00000 379.39671 298.26623 DYNA EXTERN> -1865.96301 -3714.73269 0.00000 -2539.03226 0.00000 DYNA PRESS> 0.00000 -1266.85234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222400 UPDECI: Nonbond update at step 222420 UPDECI: Nonbond update at step 222440 UPDECI: Nonbond update at step 222460 UPDECI: Nonbond update at step 222480 DYNA> 222500 445.00000 -3773.78726 2027.03947 -5800.82673 297.08829 DYNA PROP> 21.83106 -3755.59809 2089.13770 18.18917 2301.83552 DYNA INTERN> 689.56320 947.65441 0.00000 372.85391 303.15687 DYNA EXTERN> -1827.18825 -3732.77263 0.00000 -2554.09424 0.00000 DYNA PRESS> 0.00000 -1534.55701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222500 UPDECI: Nonbond update at step 222520 UPDECI: Nonbond update at step 222540 UPDECI: Nonbond update at step 222560 UPDECI: Nonbond update at step 222580 DYNA> 222600 445.20000 -3775.38389 2041.11092 -5816.49481 299.15064 DYNA PROP> 21.74870 -3756.08516 2102.52326 19.29874 1381.06656 DYNA INTERN> 694.86909 918.68405 0.00000 359.05474 309.48084 DYNA EXTERN> -1825.15330 -3724.43267 0.00000 -2548.99757 0.00000 DYNA PRESS> 0.00000 -920.71104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 222600 445.20000 -3775.38389 2041.11092 -5816.49481 299.15064 DYNA PROP> 21.74870 -3750.27968 2102.52326 25.10421 1381.06656 DYNA INTERN> 694.86909 918.68405 0.00000 359.05474 309.48084 DYNA EXTERN> -1825.15330 -3724.43267 0.00000 -2548.99757 0.00000 DYNA PRESS> 0.00000 -920.71104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222600 UPDECI: Nonbond update at step 222620 UPDECI: Nonbond update at step 222640 UPDECI: Nonbond update at step 222660 UPDECI: Nonbond update at step 222680 DYNA> 222700 445.40000 -3777.79412 2066.27942 -5844.07354 302.83941 DYNA PROP> 21.15726 -3756.30637 2124.45233 21.48776 1542.58708 DYNA INTERN> 673.83612 912.32669 0.00000 357.14976 304.78700 DYNA EXTERN> -1797.11638 -3740.04157 0.00000 -2555.01517 0.00000 DYNA PRESS> 0.00000 -1028.39139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222700 UPDECI: Nonbond update at step 222720 UPDECI: Nonbond update at step 222740 UPDECI: Nonbond update at step 222760 UPDECI: Nonbond update at step 222780 DYNA> 222800 445.60000 -3776.16400 2055.90041 -5832.06441 301.31823 DYNA PROP> 21.27871 -3755.82231 2115.32050 20.34169 3254.81575 DYNA INTERN> 682.73909 938.98934 0.00000 354.34349 310.29282 DYNA EXTERN> -1848.14166 -3695.70890 0.00000 -2574.57860 0.00000 DYNA PRESS> 0.00000 -2169.87716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 222800 445.60000 -3776.16400 2055.90041 -5832.06441 301.31823 DYNA PROP> 21.27871 -3759.25615 2115.32050 16.90785 3254.81575 DYNA INTERN> 682.73909 938.98934 0.00000 354.34349 310.29282 DYNA EXTERN> -1848.14166 -3695.70890 0.00000 -2574.57860 0.00000 DYNA PRESS> 0.00000 -2169.87716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222800 UPDECI: Nonbond update at step 222820 UPDECI: Nonbond update at step 222840 UPDECI: Nonbond update at step 222860 UPDECI: Nonbond update at step 222880 DYNA> 222900 445.80000 -3775.52444 2034.95397 -5810.47842 298.24827 DYNA PROP> 21.48294 -3755.92223 2095.11030 19.60222 2108.97215 DYNA INTERN> 693.35529 931.21322 0.00000 384.37565 319.64128 DYNA EXTERN> -1846.90671 -3728.77905 0.00000 -2563.37810 0.00000 DYNA PRESS> 0.00000 -1405.98143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 222900 UPDECI: Nonbond update at step 222920 UPDECI: Nonbond update at step 222940 UPDECI: Nonbond update at step 222960 UPDECI: Nonbond update at step 222980 DYNA> 223000 446.00000 -3773.69960 1968.69144 -5742.39104 288.53665 DYNA PROP> 21.52575 -3755.07089 2029.00013 18.62871 1127.53514 DYNA INTERN> 679.18664 969.22935 0.00000 379.23985 305.09656 DYNA EXTERN> -1819.52474 -3703.87749 0.00000 -2551.74122 0.00000 DYNA PRESS> 0.00000 -751.69009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 446.00000 -3775.69044 2041.03782 -5816.72826 299.13993 AVER PROP> 21.45850 -3755.74071 2100.88473 19.94973 2088.91166 AVER INTERN> 679.17545 939.69803 0.00000 374.56249 309.85254 AVER EXTERN> -1843.66476 -3726.35164 0.00000 -2550.00038 0.00000 AVER PRESS> 0.00000 -1392.60777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 446.00000 1.20487 24.65556 25.33791 3.61358 FLUC PROP> 0.22492 0.48480 23.99825 1.20181 719.60055 FLUC INTERN> 18.63278 19.16416 0.00000 14.66069 12.39205 FLUC EXTERN> 18.80844 17.70710 0.00000 11.37828 0.00000 FLUC PRESS> 0.00000 479.73370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.55629463E-06 -4.55629463E-06 E AT STEP 0 : -3755.7384 -3755.7384 CORR. COEFFICIENT : -2.71304068E-03 -2.71304068E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 223000 446.00000 -3773.69960 1968.69144 -5742.39104 288.53665 DYNA PROP> 21.52575 -3753.71371 2029.00013 19.98589 1127.53514 DYNA INTERN> 679.18664 969.22935 0.00000 379.23985 305.09656 DYNA EXTERN> -1819.52474 -3703.87749 0.00000 -2551.74122 0.00000 DYNA PRESS> 0.00000 -751.69009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223000 UPDECI: Nonbond update at step 223020 UPDECI: Nonbond update at step 223040 UPDECI: Nonbond update at step 223060 UPDECI: Nonbond update at step 223080 DYNA> 223100 446.20000 -3771.06368 1979.82346 -5750.88714 290.16819 DYNA PROP> 21.75851 -3754.10742 2041.54622 16.95625 1584.21759 DYNA INTERN> 665.22799 953.49926 0.00000 382.14110 347.75316 DYNA EXTERN> -1829.43416 -3733.87476 0.00000 -2536.19974 0.00000 DYNA PRESS> 0.00000 -1056.14506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223100 UPDECI: Nonbond update at step 223120 UPDECI: Nonbond update at step 223140 UPDECI: Nonbond update at step 223160 UPDECI: Nonbond update at step 223180 DYNA> 223200 446.40000 -3771.73958 2080.12253 -5851.86212 304.86829 DYNA PROP> 21.52439 -3753.85176 2140.72419 17.88782 1364.27538 DYNA INTERN> 648.46179 941.32971 0.00000 383.19582 322.14808 DYNA EXTERN> -1853.57668 -3753.90205 0.00000 -2539.51879 0.00000 DYNA PRESS> 0.00000 -909.51692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 223200 446.40000 -3771.73958 2080.12253 -5851.86212 304.86829 DYNA PROP> 21.52439 -3746.37370 2140.72419 25.36588 1364.27538 DYNA INTERN> 648.46179 941.32971 0.00000 383.19582 322.14808 DYNA EXTERN> -1853.57668 -3753.90205 0.00000 -2539.51879 0.00000 DYNA PRESS> 0.00000 -909.51692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223200 UPDECI: Nonbond update at step 223220 UPDECI: Nonbond update at step 223240 UPDECI: Nonbond update at step 223260 UPDECI: Nonbond update at step 223280 DYNA> 223300 446.60000 -3771.91071 2035.65097 -5807.56168 298.35042 DYNA PROP> 21.51847 -3753.32550 2095.93180 18.58521 2221.19365 DYNA INTERN> 684.02261 923.81217 0.00000 396.60375 299.21676 DYNA EXTERN> -1839.68166 -3742.73241 0.00000 -2528.80290 0.00000 DYNA PRESS> 0.00000 -1480.79577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223300 UPDECI: Nonbond update at step 223320 UPDECI: Nonbond update at step 223340 UPDECI: Nonbond update at step 223360 UPDECI: Nonbond update at step 223380 DYNA> 223400 446.80000 -3772.51097 2012.61464 -5785.12562 294.97415 DYNA PROP> 21.35433 -3753.59899 2072.09998 18.91198 1976.82173 DYNA INTERN> 684.87883 937.75038 0.00000 399.67870 322.34778 DYNA EXTERN> -1854.77009 -3730.77922 0.00000 -2544.23200 0.00000 DYNA PRESS> 0.00000 -1317.88115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 223400 446.80000 -3772.51097 2012.61464 -5785.12562 294.97415 DYNA PROP> 21.35433 -3750.83804 2072.09998 21.67294 1976.82173 DYNA INTERN> 684.87883 937.75038 0.00000 399.67870 322.34778 DYNA EXTERN> -1854.77009 -3730.77922 0.00000 -2544.23200 0.00000 DYNA PRESS> 0.00000 -1317.88115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223400 UPDECI: Nonbond update at step 223420 UPDECI: Nonbond update at step 223440 UPDECI: Nonbond update at step 223460 UPDECI: Nonbond update at step 223480 DYNA> 223500 447.00000 -3773.34509 2017.22845 -5790.57354 295.65037 DYNA PROP> 21.30348 -3753.91031 2076.03829 19.43478 897.97941 DYNA INTERN> 651.04052 951.42067 0.00000 400.49721 310.98195 DYNA EXTERN> -1831.06997 -3721.89463 0.00000 -2551.54929 0.00000 DYNA PRESS> 0.00000 -598.65294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223500 UPDECI: Nonbond update at step 223520 UPDECI: Nonbond update at step 223540 UPDECI: Nonbond update at step 223560 UPDECI: Nonbond update at step 223580 DYNA> 223600 447.20000 -3774.01917 2030.72607 -5804.74524 297.62861 DYNA PROP> 21.08448 -3754.55000 2088.91384 19.46917 2018.38700 DYNA INTERN> 649.87650 933.72530 0.00000 384.42205 321.83569 DYNA EXTERN> -1827.36252 -3705.73631 0.00000 -2561.50595 0.00000 DYNA PRESS> 0.00000 -1345.59134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 223600 447.20000 -3774.01917 2030.72607 -5804.74524 297.62861 DYNA PROP> 21.08448 -3765.55293 2088.91384 8.46624 2018.38700 DYNA INTERN> 649.87650 933.72530 0.00000 384.42205 321.83569 DYNA EXTERN> -1827.36252 -3705.73631 0.00000 -2561.50595 0.00000 DYNA PRESS> 0.00000 -1345.59134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223600 UPDECI: Nonbond update at step 223620 UPDECI: Nonbond update at step 223640 UPDECI: Nonbond update at step 223660 UPDECI: Nonbond update at step 223680 DYNA> 223700 447.40000 -3774.62837 2030.21570 -5804.84406 297.55381 DYNA PROP> 21.30572 -3754.57093 2088.69515 20.05744 3160.48596 DYNA INTERN> 680.81616 952.72898 0.00000 377.04703 294.55216 DYNA EXTERN> -1807.67954 -3742.20043 0.00000 -2560.10842 0.00000 DYNA PRESS> 0.00000 -2106.99064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223700 UPDECI: Nonbond update at step 223720 UPDECI: Nonbond update at step 223740 UPDECI: Nonbond update at step 223760 UPDECI: Nonbond update at step 223780 DYNA> 223800 447.60000 -3773.45611 2005.42657 -5778.88268 293.92065 DYNA PROP> 21.48773 -3754.49535 2064.91807 18.96076 1411.04287 DYNA INTERN> 679.21216 938.60644 0.00000 392.89577 317.29346 DYNA EXTERN> -1799.26378 -3750.18249 0.00000 -2557.44425 0.00000 DYNA PRESS> 0.00000 -940.69525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 223800 447.60000 -3773.45611 2005.42657 -5778.88268 293.92065 DYNA PROP> 21.48773 -3753.12844 2064.91807 20.32767 1411.04287 DYNA INTERN> 679.21216 938.60644 0.00000 392.89577 317.29346 DYNA EXTERN> -1799.26378 -3750.18249 0.00000 -2557.44425 0.00000 DYNA PRESS> 0.00000 -940.69525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223800 UPDECI: Nonbond update at step 223820 UPDECI: Nonbond update at step 223840 UPDECI: Nonbond update at step 223860 UPDECI: Nonbond update at step 223880 DYNA> 223900 447.80000 -3774.05841 2037.61497 -5811.67338 298.63827 DYNA PROP> 21.33891 -3753.95869 2096.39586 20.09972 3045.17301 DYNA INTERN> 664.78912 957.30690 0.00000 379.51908 317.89254 DYNA EXTERN> -1834.94706 -3735.82364 0.00000 -2560.41033 0.00000 DYNA PRESS> 0.00000 -2030.11534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 223900 UPDECI: Nonbond update at step 223920 UPDECI: Nonbond update at step 223940 UPDECI: Nonbond update at step 223960 UPDECI: Nonbond update at step 223980 DYNA> 224000 448.00000 -3771.60052 2022.37291 -5793.97343 296.40435 DYNA PROP> 21.84905 -3753.47259 2083.23561 18.12793 2334.07865 DYNA INTERN> 678.39524 955.97954 0.00000 378.58089 315.60524 DYNA EXTERN> -1851.28616 -3717.05174 0.00000 -2554.19643 0.00000 DYNA PRESS> 0.00000 -1556.05243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 448.00000 -3773.60916 2041.15343 -5814.76259 299.15688 AVER PROP> 21.34310 -3753.98105 2100.04854 19.62811 2129.06902 AVER INTERN> 670.83909 941.83004 0.00000 387.34037 312.61332 AVER EXTERN> -1840.11860 -3736.24308 0.00000 -2551.02372 0.00000 AVER PRESS> 0.00000 -1419.37935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 448.00000 1.20929 24.46084 25.02636 3.58505 FLUC PROP> 0.22689 0.53984 23.82041 1.20325 723.03372 FLUC INTERN> 17.87009 20.40542 0.00000 13.40248 13.00163 FLUC EXTERN> 22.34780 19.12537 0.00000 12.06198 0.00000 FLUC PRESS> 0.00000 482.02248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.20675791E-04 -5.20675791E-04 E AT STEP 0 : -3753.7204 -3753.7204 CORR. COEFFICIENT : -0.27842797 -0.27842797 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 224000 448.00000 -3771.60052 2022.37291 -5793.97343 296.40435 DYNA PROP> 21.84905 -3759.55751 2083.23561 12.04301 2334.07865 DYNA INTERN> 678.39524 955.97954 0.00000 378.58089 315.60524 DYNA EXTERN> -1851.28616 -3717.05174 0.00000 -2554.19643 0.00000 DYNA PRESS> 0.00000 -1556.05243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224000 UPDECI: Nonbond update at step 224020 UPDECI: Nonbond update at step 224040 UPDECI: Nonbond update at step 224060 UPDECI: Nonbond update at step 224080 DYNA> 224100 448.20000 -3773.79584 2071.56663 -5845.36247 303.61431 DYNA PROP> 21.38174 -3752.97411 2130.71011 20.82174 1851.55688 DYNA INTERN> 657.16710 921.44061 0.00000 396.65663 309.76363 DYNA EXTERN> -1843.01047 -3750.64494 0.00000 -2536.73503 0.00000 DYNA PRESS> 0.00000 -1234.37125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224100 UPDECI: Nonbond update at step 224120 UPDECI: Nonbond update at step 224140 UPDECI: Nonbond update at step 224160 UPDECI: Nonbond update at step 224180 DYNA> 224200 448.40000 -3773.92265 2093.37844 -5867.30109 306.81111 DYNA PROP> 21.45418 -3753.34799 2153.40122 20.57467 3886.12615 DYNA INTERN> 682.86832 940.54434 0.00000 379.52542 298.33886 DYNA EXTERN> -1847.32532 -3769.60960 0.00000 -2551.64312 0.00000 DYNA PRESS> 0.00000 -2590.75077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 224200 448.40000 -3773.92265 2093.37844 -5867.30109 306.81111 DYNA PROP> 21.45418 -3759.96135 2153.40122 13.96130 3886.12615 DYNA INTERN> 682.86832 940.54434 0.00000 379.52542 298.33886 DYNA EXTERN> -1847.32532 -3769.60960 0.00000 -2551.64312 0.00000 DYNA PRESS> 0.00000 -2590.75077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224200 UPDECI: Nonbond update at step 224220 UPDECI: Nonbond update at step 224240 UPDECI: Nonbond update at step 224260 UPDECI: Nonbond update at step 224280 DYNA> 224300 448.60000 -3771.72439 1995.09105 -5766.81544 292.40585 DYNA PROP> 21.92158 -3753.82197 2056.90828 17.90241 834.66651 DYNA INTERN> 674.14325 975.01094 0.00000 371.40108 326.78807 DYNA EXTERN> -1830.85177 -3741.51831 0.00000 -2541.78871 0.00000 DYNA PRESS> 0.00000 -556.44434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224300 UPDECI: Nonbond update at step 224320 UPDECI: Nonbond update at step 224340 UPDECI: Nonbond update at step 224360 UPDECI: Nonbond update at step 224380 DYNA> 224400 448.80000 -3771.10556 2010.34985 -5781.45541 294.64222 DYNA PROP> 21.79572 -3753.79882 2072.82202 17.30674 2344.22268 DYNA INTERN> 678.10995 990.78446 0.00000 378.94459 307.73150 DYNA EXTERN> -1826.69550 -3769.68913 0.00000 -2540.64129 0.00000 DYNA PRESS> 0.00000 -1562.81512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 224400 448.80000 -3771.10556 2010.34985 -5781.45541 294.64222 DYNA PROP> 21.79572 -3746.39794 2072.82202 24.70761 2344.22268 DYNA INTERN> 678.10995 990.78446 0.00000 378.94459 307.73150 DYNA EXTERN> -1826.69550 -3769.68913 0.00000 -2540.64129 0.00000 DYNA PRESS> 0.00000 -1562.81512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224400 UPDECI: Nonbond update at step 224420 UPDECI: Nonbond update at step 224440 UPDECI: Nonbond update at step 224460 UPDECI: Nonbond update at step 224480 DYNA> 224500 449.00000 -3773.56442 2056.66525 -5830.22967 301.43033 DYNA PROP> 21.68910 -3753.84418 2117.00471 19.72024 2354.34311 DYNA INTERN> 668.86468 961.06222 0.00000 376.29953 306.37234 DYNA EXTERN> -1855.81858 -3736.24840 0.00000 -2550.76147 0.00000 DYNA PRESS> 0.00000 -1569.56207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224500 UPDECI: Nonbond update at step 224520 UPDECI: Nonbond update at step 224540 UPDECI: Nonbond update at step 224560 UPDECI: Nonbond update at step 224580 DYNA> 224600 449.20000 -3775.06446 2033.58295 -5808.64741 298.04733 DYNA PROP> 21.16862 -3753.98773 2092.44722 21.07672 1844.04492 DYNA INTERN> 646.81263 1009.07673 0.00000 377.92413 316.20821 DYNA EXTERN> -1855.10066 -3737.83290 0.00000 -2565.73555 0.00000 DYNA PRESS> 0.00000 -1229.36328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 224600 449.20000 -3775.06446 2033.58295 -5808.64741 298.04733 DYNA PROP> 21.16862 -3755.07857 2092.44722 19.98589 1844.04492 DYNA INTERN> 646.81263 1009.07673 0.00000 377.92413 316.20821 DYNA EXTERN> -1855.10066 -3737.83290 0.00000 -2565.73555 0.00000 DYNA PRESS> 0.00000 -1229.36328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224600 UPDECI: Nonbond update at step 224620 UPDECI: Nonbond update at step 224640 UPDECI: Nonbond update at step 224660 UPDECI: Nonbond update at step 224680 DYNA> 224700 449.40000 -3775.50709 2077.72588 -5853.23297 304.51703 DYNA PROP> 21.16969 -3753.77290 2135.95853 21.73419 2254.23049 DYNA INTERN> 649.41590 951.46137 0.00000 367.58564 298.22965 DYNA EXTERN> -1853.69841 -3706.95273 0.00000 -2559.27439 0.00000 DYNA PRESS> 0.00000 -1502.82033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224700 UPDECI: Nonbond update at step 224720 UPDECI: Nonbond update at step 224740 UPDECI: Nonbond update at step 224760 UPDECI: Nonbond update at step 224780 DYNA> 224800 449.60000 -3773.12860 2024.78072 -5797.90932 296.75725 DYNA PROP> 21.55582 -3753.90758 2085.23818 19.22102 2160.71922 DYNA INTERN> 694.84443 972.64725 0.00000 354.29017 310.59131 DYNA EXTERN> -1866.01655 -3709.54292 0.00000 -2554.72302 0.00000 DYNA PRESS> 0.00000 -1440.47948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 224800 449.60000 -3773.12860 2024.78072 -5797.90932 296.75725 DYNA PROP> 21.55582 -3750.87579 2085.23818 22.25281 2160.71922 DYNA INTERN> 694.84443 972.64725 0.00000 354.29017 310.59131 DYNA EXTERN> -1866.01655 -3709.54292 0.00000 -2554.72302 0.00000 DYNA PRESS> 0.00000 -1440.47948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224800 UPDECI: Nonbond update at step 224820 UPDECI: Nonbond update at step 224840 UPDECI: Nonbond update at step 224860 UPDECI: Nonbond update at step 224880 DYNA> 224900 449.80000 -3775.63334 2088.22188 -5863.85523 306.05535 DYNA PROP> 21.25647 -3753.69852 2146.61873 21.93483 1828.62336 DYNA INTERN> 653.99028 952.52345 0.00000 355.51012 310.59452 DYNA EXTERN> -1853.89226 -3726.23695 0.00000 -2556.34439 0.00000 DYNA PRESS> 0.00000 -1219.08224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 224900 UPDECI: Nonbond update at step 224920 UPDECI: Nonbond update at step 224940 UPDECI: Nonbond update at step 224960 UPDECI: Nonbond update at step 224980 DYNA> 225000 450.00000 -3772.24173 2022.08634 -5794.32807 296.36235 DYNA PROP> 21.95407 -3753.87218 2083.42334 18.36954 825.29780 DYNA INTERN> 699.82912 921.85178 0.00000 365.25517 328.56240 DYNA EXTERN> -1863.09454 -3705.36603 0.00000 -2541.36596 0.00000 DYNA PRESS> 0.00000 -550.19854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 450.00000 -3773.66050 2047.15518 -5820.81568 300.03651 AVER PROP> 21.53241 -3753.67937 2107.08953 19.98112 2070.12005 AVER INTERN> 677.43627 946.07703 0.00000 376.08436 312.45345 AVER EXTERN> -1846.79239 -3735.74463 0.00000 -2550.32977 0.00000 AVER PRESS> 0.00000 -1380.08003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 450.00000 1.23781 25.65448 26.40771 3.75999 FLUC PROP> 0.23976 0.38030 24.97401 1.29131 673.92450 FLUC INTERN> 18.10827 21.67309 0.00000 12.74090 12.82510 FLUC EXTERN> 15.83549 20.13536 0.00000 7.73174 0.00000 FLUC PRESS> 0.00000 449.28300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.59215367E-04 -7.59215367E-04 E AT STEP 0 : -3753.2994 -3753.2994 CORR. COEFFICIENT : -0.57630118 -0.57630118 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 225000 450.00000 -3772.24173 2022.08634 -5794.32807 296.36235 DYNA PROP> 21.95407 -3751.18157 2083.42334 21.06016 825.29780 DYNA INTERN> 699.82912 921.85178 0.00000 365.25517 328.56240 DYNA EXTERN> -1863.09454 -3705.36603 0.00000 -2541.36596 0.00000 DYNA PRESS> 0.00000 -550.19854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225000 UPDECI: Nonbond update at step 225020 UPDECI: Nonbond update at step 225040 UPDECI: Nonbond update at step 225060 UPDECI: Nonbond update at step 225080 DYNA> 225100 450.20000 -3774.12069 2047.23488 -5821.35557 300.04819 DYNA PROP> 21.57916 -3753.73597 2106.66081 20.38472 2528.20285 DYNA INTERN> 672.53703 951.96064 0.00000 368.66612 313.36917 DYNA EXTERN> -1847.23698 -3731.88570 0.00000 -2548.76585 0.00000 DYNA PRESS> 0.00000 -1685.46857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225100 UPDECI: Nonbond update at step 225120 UPDECI: Nonbond update at step 225140 UPDECI: Nonbond update at step 225160 UPDECI: Nonbond update at step 225180 DYNA> 225200 450.40000 -3772.04007 2063.84281 -5835.88288 302.48229 DYNA PROP> 21.46800 -3752.90468 2124.52252 19.13539 2247.42475 DYNA INTERN> 669.91303 956.64591 0.00000 371.60196 286.00320 DYNA EXTERN> -1841.44388 -3725.69978 0.00000 -2552.90332 0.00000 DYNA PRESS> 0.00000 -1498.28317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 225200 450.40000 -3772.04007 2063.84281 -5835.88288 302.48229 DYNA PROP> 21.46800 -3754.95281 2124.52252 17.08726 2247.42475 DYNA INTERN> 669.91303 956.64591 0.00000 371.60196 286.00320 DYNA EXTERN> -1841.44388 -3725.69978 0.00000 -2552.90332 0.00000 DYNA PRESS> 0.00000 -1498.28317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225200 UPDECI: Nonbond update at step 225220 UPDECI: Nonbond update at step 225240 UPDECI: Nonbond update at step 225260 UPDECI: Nonbond update at step 225280 DYNA> 225300 450.60000 -3774.41825 2062.07761 -5836.49586 302.22358 DYNA PROP> 21.18575 -3752.28478 2119.85045 22.13347 1472.58413 DYNA INTERN> 659.12550 931.75284 0.00000 356.31360 295.43071 DYNA EXTERN> -1797.29310 -3720.50679 0.00000 -2561.31863 0.00000 DYNA PRESS> 0.00000 -981.72275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225300 UPDECI: Nonbond update at step 225320 UPDECI: Nonbond update at step 225340 UPDECI: Nonbond update at step 225360 UPDECI: Nonbond update at step 225380 DYNA> 225400 450.80000 -3772.58596 2043.98466 -5816.57062 299.57183 DYNA PROP> 21.57897 -3753.38323 2104.07876 19.20272 1716.85905 DYNA INTERN> 696.63278 929.03318 0.00000 377.39832 295.44724 DYNA EXTERN> -1845.58080 -3700.70781 0.00000 -2568.79354 0.00000 DYNA PRESS> 0.00000 -1144.57270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 225400 450.80000 -3772.58596 2043.98466 -5816.57062 299.57183 DYNA PROP> 21.57897 -3751.66574 2104.07876 20.92022 1716.85905 DYNA INTERN> 696.63278 929.03318 0.00000 377.39832 295.44724 DYNA EXTERN> -1845.58080 -3700.70781 0.00000 -2568.79354 0.00000 DYNA PRESS> 0.00000 -1144.57270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225400 UPDECI: Nonbond update at step 225420 UPDECI: Nonbond update at step 225440 UPDECI: Nonbond update at step 225460 UPDECI: Nonbond update at step 225480 DYNA> 225500 451.00000 -3774.51296 2049.66378 -5824.17673 300.40417 DYNA PROP> 21.34496 -3754.14884 2108.81147 20.36412 2477.28160 DYNA INTERN> 658.86517 976.07367 0.00000 372.76731 284.60275 DYNA EXTERN> -1849.39503 -3692.82701 0.00000 -2574.26359 0.00000 DYNA PRESS> 0.00000 -1651.52107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225500 UPDECI: Nonbond update at step 225520 UPDECI: Nonbond update at step 225540 UPDECI: Nonbond update at step 225560 UPDECI: Nonbond update at step 225580 DYNA> 225600 451.20000 -3772.60013 1991.40937 -5764.00949 291.86625 DYNA PROP> 21.75427 -3753.69502 2051.64153 18.90511 1824.44487 DYNA INTERN> 706.01596 955.42369 0.00000 393.40331 294.59248 DYNA EXTERN> -1817.22284 -3731.72622 0.00000 -2564.49587 0.00000 DYNA PRESS> 0.00000 -1216.29658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 225600 451.20000 -3772.60013 1991.40937 -5764.00949 291.86625 DYNA PROP> 21.75427 -3749.47451 2051.64153 23.12562 1824.44487 DYNA INTERN> 706.01596 955.42369 0.00000 393.40331 294.59248 DYNA EXTERN> -1817.22284 -3731.72622 0.00000 -2564.49587 0.00000 DYNA PRESS> 0.00000 -1216.29658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225600 UPDECI: Nonbond update at step 225620 UPDECI: Nonbond update at step 225640 UPDECI: Nonbond update at step 225660 UPDECI: Nonbond update at step 225680 DYNA> 225700 451.40000 -3771.66913 1982.64317 -5754.31230 290.58146 DYNA PROP> 21.93759 -3752.87807 2043.14810 18.79105 3301.05750 DYNA INTERN> 707.60334 911.96823 0.00000 391.36847 319.79605 DYNA EXTERN> -1817.37857 -3697.35842 0.00000 -2570.31140 0.00000 DYNA PRESS> 0.00000 -2200.70500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225700 UPDECI: Nonbond update at step 225720 UPDECI: Nonbond update at step 225740 UPDECI: Nonbond update at step 225760 UPDECI: Nonbond update at step 225780 DYNA> 225800 451.60000 -3773.50027 2072.04058 -5845.54085 303.68378 DYNA PROP> 21.33881 -3752.40551 2130.21340 21.09476 1197.63127 DYNA INTERN> 669.66808 927.53499 0.00000 367.47173 291.41409 DYNA EXTERN> -1846.30930 -3694.08551 0.00000 -2561.23493 0.00000 DYNA PRESS> 0.00000 -798.42084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 225800 451.60000 -3773.50027 2072.04058 -5845.54085 303.68378 DYNA PROP> 21.33881 -3750.61160 2130.21340 22.88867 1197.63127 DYNA INTERN> 669.66808 927.53499 0.00000 367.47173 291.41409 DYNA EXTERN> -1846.30930 -3694.08551 0.00000 -2561.23493 0.00000 DYNA PRESS> 0.00000 -798.42084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225800 UPDECI: Nonbond update at step 225820 UPDECI: Nonbond update at step 225840 UPDECI: Nonbond update at step 225860 UPDECI: Nonbond update at step 225880 DYNA> 225900 451.80000 -3771.38664 1999.66880 -5771.05544 293.07678 DYNA PROP> 21.66314 -3752.41053 2060.04163 18.97611 2628.16271 DYNA INTERN> 694.79747 943.52963 0.00000 370.22302 315.74233 DYNA EXTERN> -1853.82165 -3677.52149 0.00000 -2564.00476 0.00000 DYNA PRESS> 0.00000 -1752.10847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 225900 UPDECI: Nonbond update at step 225920 UPDECI: Nonbond update at step 225940 UPDECI: Nonbond update at step 225960 UPDECI: Nonbond update at step 225980 DYNA> 226000 452.00000 -3770.14025 2032.93090 -5803.07116 297.95176 DYNA PROP> 21.57853 -3752.09021 2093.05786 18.05005 2475.51739 DYNA INTERN> 686.68434 951.12761 0.00000 361.57495 293.64089 DYNA EXTERN> -1826.18729 -3715.19962 0.00000 -2554.71204 0.00000 DYNA PRESS> 0.00000 -1650.34493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 452.00000 -3772.81686 2029.34820 -5802.16506 297.42667 AVER PROP> 21.49292 -3752.94195 2088.97554 19.87491 2114.13936 AVER INTERN> 676.75622 944.26354 0.00000 376.23966 305.45367 AVER EXTERN> -1831.85736 -3711.80207 0.00000 -2561.21871 0.00000 AVER PRESS> 0.00000 -1409.42624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 452.00000 1.28556 24.75117 25.43502 3.62760 FLUC PROP> 0.23242 0.64773 24.10452 1.19970 671.24056 FLUC INTERN> 18.39652 20.37679 0.00000 10.34599 12.33456 FLUC EXTERN> 19.98182 19.17240 0.00000 9.96883 0.00000 FLUC PRESS> 0.00000 447.49371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.30744642E-03 1.30744642E-03 E AT STEP 0 : -3753.5963 -3753.5963 CORR. COEFFICIENT : 0.58269504 0.58269504 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 226000 452.00000 -3770.14025 2032.93090 -5803.07116 297.95176 DYNA PROP> 21.57853 -3751.19840 2093.05786 18.94186 2475.51739 DYNA INTERN> 686.68434 951.12761 0.00000 361.57495 293.64089 DYNA EXTERN> -1826.18729 -3715.19962 0.00000 -2554.71204 0.00000 DYNA PRESS> 0.00000 -1650.34493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226000 UPDECI: Nonbond update at step 226020 UPDECI: Nonbond update at step 226040 UPDECI: Nonbond update at step 226060 UPDECI: Nonbond update at step 226080 DYNA> 226100 452.20000 -3771.53358 2059.33937 -5830.87294 301.82225 DYNA PROP> 21.35677 -3751.63694 2117.69869 19.89664 2604.41862 DYNA INTERN> 685.49468 941.94443 0.00000 373.39247 294.91547 DYNA EXTERN> -1891.10576 -3687.15722 0.00000 -2548.35701 0.00000 DYNA PRESS> 0.00000 -1736.27908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226100 UPDECI: Nonbond update at step 226120 UPDECI: Nonbond update at step 226140 UPDECI: Nonbond update at step 226160 UPDECI: Nonbond update at step 226180 DYNA> 226200 452.40000 -3769.83212 2004.94525 -5774.77737 293.85011 DYNA PROP> 21.66893 -3751.73042 2064.94386 18.10170 1067.65058 DYNA INTERN> 689.22781 996.93795 0.00000 353.40650 302.27182 DYNA EXTERN> -1852.42824 -3721.89395 0.00000 -2542.29927 0.00000 DYNA PRESS> 0.00000 -711.76705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 226200 452.40000 -3769.83212 2004.94525 -5774.77737 293.85011 DYNA PROP> 21.66893 -3752.11493 2064.94386 17.71719 1067.65058 DYNA INTERN> 689.22781 996.93795 0.00000 353.40650 302.27182 DYNA EXTERN> -1852.42824 -3721.89395 0.00000 -2542.29927 0.00000 DYNA PRESS> 0.00000 -711.76705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226200 UPDECI: Nonbond update at step 226220 UPDECI: Nonbond update at step 226240 UPDECI: Nonbond update at step 226260 UPDECI: Nonbond update at step 226280 DYNA> 226300 452.60000 -3769.85439 2019.44313 -5789.29752 295.97496 DYNA PROP> 21.17619 -3750.49112 2077.98807 19.36327 1677.10907 DYNA INTERN> 674.33426 972.93062 0.00000 374.21853 317.40210 DYNA EXTERN> -1882.97857 -3715.93818 0.00000 -2529.26628 0.00000 DYNA PRESS> 0.00000 -1118.07271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226300 UPDECI: Nonbond update at step 226320 UPDECI: Nonbond update at step 226340 UPDECI: Nonbond update at step 226360 UPDECI: Nonbond update at step 226380 DYNA> 226400 452.80000 -3768.97358 2022.67309 -5791.64667 296.44835 DYNA PROP> 21.29379 -3750.88233 2082.24644 18.09125 1797.11605 DYNA INTERN> 677.46950 943.78965 0.00000 380.95122 312.14483 DYNA EXTERN> -1857.21404 -3717.29672 0.00000 -2531.49111 0.00000 DYNA PRESS> 0.00000 -1198.07737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 226400 452.80000 -3768.97358 2022.67309 -5791.64667 296.44835 DYNA PROP> 21.29379 -3749.76677 2082.24644 19.20680 1797.11605 DYNA INTERN> 677.46950 943.78965 0.00000 380.95122 312.14483 DYNA EXTERN> -1857.21404 -3717.29672 0.00000 -2531.49111 0.00000 DYNA PRESS> 0.00000 -1198.07737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226400 UPDECI: Nonbond update at step 226420 UPDECI: Nonbond update at step 226440 UPDECI: Nonbond update at step 226460 UPDECI: Nonbond update at step 226480 DYNA> 226500 453.00000 -3769.89996 2047.74560 -5817.64555 300.12304 DYNA PROP> 21.07844 -3750.48998 2105.93224 19.40997 1929.88011 DYNA INTERN> 640.33793 920.66039 0.00000 391.69604 321.04616 DYNA EXTERN> -1800.51334 -3756.79049 0.00000 -2534.08223 0.00000 DYNA PRESS> 0.00000 -1286.58674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226500 UPDECI: Nonbond update at step 226520 UPDECI: Nonbond update at step 226540 UPDECI: Nonbond update at step 226560 UPDECI: Nonbond update at step 226580 DYNA> 226600 453.20000 -3769.37042 2033.35257 -5802.72299 298.01356 DYNA PROP> 21.23061 -3749.96641 2091.64245 19.40400 1630.77740 DYNA INTERN> 664.19843 959.83436 0.00000 385.71752 310.15606 DYNA EXTERN> -1860.78937 -3726.21021 0.00000 -2535.62978 0.00000 DYNA PRESS> 0.00000 -1087.18493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 226600 453.20000 -3769.37042 2033.35257 -5802.72299 298.01356 DYNA PROP> 21.23061 -3748.11014 2091.64245 21.26028 1630.77740 DYNA INTERN> 664.19843 959.83436 0.00000 385.71752 310.15606 DYNA EXTERN> -1860.78937 -3726.21021 0.00000 -2535.62978 0.00000 DYNA PRESS> 0.00000 -1087.18493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226600 UPDECI: Nonbond update at step 226620 UPDECI: Nonbond update at step 226640 UPDECI: Nonbond update at step 226660 UPDECI: Nonbond update at step 226680 DYNA> 226700 453.40000 -3770.48210 2059.70655 -5830.18866 301.87607 DYNA PROP> 21.10997 -3749.95707 2117.71693 20.52503 1253.16850 DYNA INTERN> 654.45479 927.03434 0.00000 381.96601 325.89743 DYNA EXTERN> -1836.05556 -3750.77713 0.00000 -2532.70853 0.00000 DYNA PRESS> 0.00000 -835.44566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226700 UPDECI: Nonbond update at step 226720 UPDECI: Nonbond update at step 226740 UPDECI: Nonbond update at step 226760 UPDECI: Nonbond update at step 226780 DYNA> 226800 453.60000 -3770.17456 2039.76816 -5809.94272 298.95385 DYNA PROP> 21.47651 -3750.29643 2098.86310 19.87813 2028.00966 DYNA INTERN> 693.11487 920.60626 0.00000 383.26539 279.39711 DYNA EXTERN> -1847.82937 -3708.29043 0.00000 -2530.20657 0.00000 DYNA PRESS> 0.00000 -1352.00644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 226800 453.60000 -3770.17456 2039.76816 -5809.94272 298.95385 DYNA PROP> 21.47651 -3749.91250 2098.86310 20.26206 2028.00966 DYNA INTERN> 693.11487 920.60626 0.00000 383.26539 279.39711 DYNA EXTERN> -1847.82937 -3708.29043 0.00000 -2530.20657 0.00000 DYNA PRESS> 0.00000 -1352.00644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226800 UPDECI: Nonbond update at step 226820 UPDECI: Nonbond update at step 226840 UPDECI: Nonbond update at step 226860 UPDECI: Nonbond update at step 226880 DYNA> 226900 453.80000 -3772.01355 2062.52802 -5834.54158 302.28959 DYNA PROP> 21.09687 -3751.26232 2120.39204 20.75123 2215.19490 DYNA INTERN> 654.92422 953.88065 0.00000 368.24402 302.72601 DYNA EXTERN> -1859.32493 -3697.28379 0.00000 -2557.70776 0.00000 DYNA PRESS> 0.00000 -1476.79660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 226900 UPDECI: Nonbond update at step 226920 UPDECI: Nonbond update at step 226940 UPDECI: Nonbond update at step 226960 UPDECI: Nonbond update at step 226980 DYNA> 227000 454.00000 -3770.99936 2026.46725 -5797.46662 297.00443 DYNA PROP> 21.39578 -3751.31594 2085.05916 19.68342 2590.87812 DYNA INTERN> 663.30374 939.24692 0.00000 405.25309 301.15348 DYNA EXTERN> -1846.91020 -3698.58494 0.00000 -2560.92871 0.00000 DYNA PRESS> 0.00000 -1727.25208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 454.00000 -3770.34631 2038.78236 -5809.12867 298.80937 AVER PROP> 21.29197 -3750.79553 2097.43686 19.55078 2030.04328 AVER INTERN> 665.82478 945.94321 0.00000 379.83473 308.90307 AVER EXTERN> -1855.25737 -3713.75633 0.00000 -2540.62075 0.00000 AVER PRESS> 0.00000 -1353.36219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 454.00000 1.22861 24.96116 25.59122 3.65837 FLUC PROP> 0.21384 0.61369 24.29207 1.15151 692.88389 FLUC INTERN> 18.14411 20.21616 0.00000 13.97389 12.86625 FLUC EXTERN> 23.80759 20.63996 0.00000 9.56512 0.00000 FLUC PRESS> 0.00000 461.92260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.56652663E-04 7.56652663E-04 E AT STEP 0 : -3751.1742 -3751.1742 CORR. COEFFICIENT : 0.35592164 0.35592164 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 227000 454.00000 -3770.99936 2026.46725 -5797.46662 297.00443 DYNA PROP> 21.39578 -3757.12874 2085.05916 13.87062 2590.87812 DYNA INTERN> 663.30374 939.24692 0.00000 405.25309 301.15348 DYNA EXTERN> -1846.91020 -3698.58494 0.00000 -2560.92871 0.00000 DYNA PRESS> 0.00000 -1727.25208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227000 UPDECI: Nonbond update at step 227020 UPDECI: Nonbond update at step 227040 UPDECI: Nonbond update at step 227060 UPDECI: Nonbond update at step 227080 DYNA> 227100 454.20000 -3768.62266 2008.83152 -5777.45418 294.41969 DYNA PROP> 21.84449 -3751.63529 2070.11338 16.98736 2757.31532 DYNA INTERN> 700.97653 944.54826 0.00000 358.51135 328.79749 DYNA EXTERN> -1850.10910 -3695.56075 0.00000 -2564.61797 0.00000 DYNA PRESS> 0.00000 -1838.21022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227100 UPDECI: Nonbond update at step 227120 UPDECI: Nonbond update at step 227140 UPDECI: Nonbond update at step 227160 UPDECI: Nonbond update at step 227180 DYNA> 227200 454.40000 -3771.69604 2066.36005 -5838.05609 302.85122 DYNA PROP> 21.18747 -3751.09775 2125.01812 20.59829 1949.00858 DYNA INTERN> 669.71614 919.95465 0.00000 357.87222 301.51200 DYNA EXTERN> -1812.10323 -3716.73195 0.00000 -2558.27592 0.00000 DYNA PRESS> 0.00000 -1299.33905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 227200 454.40000 -3771.69604 2066.36005 -5838.05609 302.85122 DYNA PROP> 21.18747 -3749.54433 2125.01812 22.15171 1949.00858 DYNA INTERN> 669.71614 919.95465 0.00000 357.87222 301.51200 DYNA EXTERN> -1812.10323 -3716.73195 0.00000 -2558.27592 0.00000 DYNA PRESS> 0.00000 -1299.33905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227200 UPDECI: Nonbond update at step 227220 UPDECI: Nonbond update at step 227240 UPDECI: Nonbond update at step 227260 UPDECI: Nonbond update at step 227280 DYNA> 227300 454.60000 -3771.65584 2004.36954 -5776.02539 293.76573 DYNA PROP> 21.17848 -3750.92999 2062.73408 20.72586 1874.84661 DYNA INTERN> 648.11882 990.13229 0.00000 405.09700 291.98467 DYNA EXTERN> -1853.59571 -3709.00242 0.00000 -2548.76004 0.00000 DYNA PRESS> 0.00000 -1249.89774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227300 UPDECI: Nonbond update at step 227320 UPDECI: Nonbond update at step 227340 UPDECI: Nonbond update at step 227360 UPDECI: Nonbond update at step 227380 DYNA> 227400 454.80000 -3769.50254 2011.79594 -5781.29848 294.85416 DYNA PROP> 21.64099 -3750.64253 2071.82242 18.86001 2025.42730 DYNA INTERN> 673.66591 927.02629 0.00000 396.82074 320.17612 DYNA EXTERN> -1819.84190 -3727.59344 0.00000 -2551.55220 0.00000 DYNA PRESS> 0.00000 -1350.28486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 227400 454.80000 -3769.50254 2011.79594 -5781.29848 294.85416 DYNA PROP> 21.64099 -3751.06944 2071.82242 18.43310 2025.42730 DYNA INTERN> 673.66591 927.02629 0.00000 396.82074 320.17612 DYNA EXTERN> -1819.84190 -3727.59344 0.00000 -2551.55220 0.00000 DYNA PRESS> 0.00000 -1350.28486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227400 UPDECI: Nonbond update at step 227420 UPDECI: Nonbond update at step 227440 UPDECI: Nonbond update at step 227460 UPDECI: Nonbond update at step 227480 DYNA> 227500 455.00000 -3768.85511 2072.81704 -5841.67215 303.79758 DYNA PROP> 21.22025 -3749.47508 2131.65009 19.38003 1343.93471 DYNA INTERN> 645.27259 918.83120 0.00000 369.88213 302.01220 DYNA EXTERN> -1835.96911 -3704.03905 0.00000 -2537.66212 0.00000 DYNA PRESS> 0.00000 -895.95647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227500 UPDECI: Nonbond update at step 227520 UPDECI: Nonbond update at step 227540 UPDECI: Nonbond update at step 227560 UPDECI: Nonbond update at step 227580 DYNA> 227600 455.20000 -3770.42219 2073.23531 -5843.65750 303.85888 DYNA PROP> 20.82347 -3748.97418 2129.68498 21.44801 2274.14405 DYNA INTERN> 636.97444 945.13204 0.00000 378.24653 304.29930 DYNA EXTERN> -1860.12031 -3702.30444 0.00000 -2545.88507 0.00000 DYNA PRESS> 0.00000 -1516.09603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 227600 455.20000 -3770.42219 2073.23531 -5843.65750 303.85888 DYNA PROP> 20.82347 -3746.64933 2129.68498 23.77286 2274.14405 DYNA INTERN> 636.97444 945.13204 0.00000 378.24653 304.29930 DYNA EXTERN> -1860.12031 -3702.30444 0.00000 -2545.88507 0.00000 DYNA PRESS> 0.00000 -1516.09603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227600 UPDECI: Nonbond update at step 227620 UPDECI: Nonbond update at step 227640 UPDECI: Nonbond update at step 227660 UPDECI: Nonbond update at step 227680 DYNA> 227700 455.40000 -3769.40609 2077.12520 -5846.53129 304.42899 DYNA PROP> 20.88693 -3749.25998 2134.66709 20.14611 1485.81233 DYNA INTERN> 627.61295 959.66199 0.00000 380.30769 302.39919 DYNA EXTERN> -1849.93989 -3725.58367 0.00000 -2540.98955 0.00000 DYNA PRESS> 0.00000 -990.54156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227700 UPDECI: Nonbond update at step 227720 UPDECI: Nonbond update at step 227740 UPDECI: Nonbond update at step 227760 UPDECI: Nonbond update at step 227780 DYNA> 227800 455.60000 -3769.09958 2022.50537 -5791.60495 296.42377 DYNA PROP> 21.40863 -3749.92335 2080.92758 19.17623 1562.46079 DYNA INTERN> 680.63299 921.70696 0.00000 380.82598 305.35751 DYNA EXTERN> -1829.44247 -3701.31323 0.00000 -2549.37269 0.00000 DYNA PRESS> 0.00000 -1041.64053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 227800 455.60000 -3769.09958 2022.50537 -5791.60495 296.42377 DYNA PROP> 21.40863 -3755.64114 2080.92758 13.45844 1562.46079 DYNA INTERN> 680.63299 921.70696 0.00000 380.82598 305.35751 DYNA EXTERN> -1829.44247 -3701.31323 0.00000 -2549.37269 0.00000 DYNA PRESS> 0.00000 -1041.64053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227800 UPDECI: Nonbond update at step 227820 UPDECI: Nonbond update at step 227840 UPDECI: Nonbond update at step 227860 UPDECI: Nonbond update at step 227880 DYNA> 227900 455.80000 -3767.36599 2010.47582 -5777.84181 294.66068 DYNA PROP> 21.68685 -3748.91040 2069.92143 18.45558 2250.99107 DYNA INTERN> 698.39482 942.09561 0.00000 365.60215 311.98639 DYNA EXTERN> -1843.63560 -3714.63746 0.00000 -2537.64773 0.00000 DYNA PRESS> 0.00000 -1500.66071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 227900 UPDECI: Nonbond update at step 227920 UPDECI: Nonbond update at step 227940 UPDECI: Nonbond update at step 227960 UPDECI: Nonbond update at step 227980 DYNA> 228000 456.00000 -3769.29697 2045.78428 -5815.08124 299.83558 DYNA PROP> 21.36962 -3748.99645 2103.90383 20.30052 2347.59054 DYNA INTERN> 675.72446 926.02120 0.00000 371.49801 321.56966 DYNA EXTERN> -1866.77576 -3705.94834 0.00000 -2537.17048 0.00000 DYNA PRESS> 0.00000 -1565.06036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 456.00000 -3769.64648 2036.78895 -5806.43542 298.51720 AVER PROP> 21.30716 -3750.06102 2095.54282 19.58545 2076.88936 AVER INTERN> 666.15838 941.05270 0.00000 382.49282 304.94307 AVER EXTERN> -1837.03968 -3714.94583 0.00000 -2549.09690 0.00000 AVER PRESS> 0.00000 -1384.59291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 456.00000 1.47310 26.05045 26.61515 3.81802 FLUC PROP> 0.23277 0.90739 25.36329 1.20593 625.12810 FLUC INTERN> 17.15044 21.81216 0.00000 12.38972 11.83640 FLUC EXTERN> 15.37390 13.41046 0.00000 9.07640 0.00000 FLUC PRESS> 0.00000 416.75206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.81494386E-03 2.81494386E-03 E AT STEP 0 : -3751.4699 -3751.4699 CORR. COEFFICIENT : 0.89554358 0.89554358 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 228000 456.00000 -3769.29697 2045.78428 -5815.08124 299.83558 DYNA PROP> 21.36962 -3751.86090 2103.90383 17.43606 2347.59054 DYNA INTERN> 675.72446 926.02120 0.00000 371.49801 321.56966 DYNA EXTERN> -1866.77576 -3705.94834 0.00000 -2537.17048 0.00000 DYNA PRESS> 0.00000 -1565.06036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228000 UPDECI: Nonbond update at step 228020 UPDECI: Nonbond update at step 228040 UPDECI: Nonbond update at step 228060 UPDECI: Nonbond update at step 228080 DYNA> 228100 456.20000 -3768.48901 2020.31258 -5788.80158 296.10238 DYNA PROP> 21.47671 -3749.71759 2080.11849 18.77142 1971.03056 DYNA INTERN> 690.07561 957.21500 0.00000 367.39498 318.24904 DYNA EXTERN> -1844.60794 -3723.49848 0.00000 -2553.62979 0.00000 DYNA PRESS> 0.00000 -1314.02037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228100 UPDECI: Nonbond update at step 228120 UPDECI: Nonbond update at step 228140 UPDECI: Nonbond update at step 228160 UPDECI: Nonbond update at step 228180 DYNA> 228200 456.40000 -3770.23627 2049.82950 -5820.06577 300.42846 DYNA PROP> 21.17925 -3750.46037 2108.55859 19.77590 1939.81659 DYNA INTERN> 678.00398 930.34481 0.00000 401.06614 297.40798 DYNA EXTERN> -1826.98994 -3743.56338 0.00000 -2556.33534 0.00000 DYNA PRESS> 0.00000 -1293.21106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 228200 456.40000 -3770.23627 2049.82950 -5820.06577 300.42846 DYNA PROP> 21.17925 -3752.99154 2108.55859 17.24473 1939.81659 DYNA INTERN> 678.00398 930.34481 0.00000 401.06614 297.40798 DYNA EXTERN> -1826.98994 -3743.56338 0.00000 -2556.33534 0.00000 DYNA PRESS> 0.00000 -1293.21106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228200 UPDECI: Nonbond update at step 228220 UPDECI: Nonbond update at step 228240 UPDECI: Nonbond update at step 228260 UPDECI: Nonbond update at step 228280 DYNA> 228300 456.60000 -3770.15407 2063.40598 -5833.56005 302.41827 DYNA PROP> 21.44497 -3751.01464 2123.16588 19.13943 1590.63618 DYNA INTERN> 664.44488 952.12414 0.00000 372.76261 306.35307 DYNA EXTERN> -1810.88551 -3761.15677 0.00000 -2557.20248 0.00000 DYNA PRESS> 0.00000 -1060.42412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228300 UPDECI: Nonbond update at step 228320 UPDECI: Nonbond update at step 228340 UPDECI: Nonbond update at step 228360 UPDECI: Nonbond update at step 228380 DYNA> 228400 456.80000 -3769.24295 2035.04495 -5804.28790 298.26160 DYNA PROP> 21.56921 -3750.48354 2095.15264 18.75941 2744.31244 DYNA INTERN> 687.90262 926.58414 0.00000 397.18124 302.88402 DYNA EXTERN> -1825.45351 -3732.27289 0.00000 -2561.11353 0.00000 DYNA PRESS> 0.00000 -1829.54162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 228400 456.80000 -3769.24295 2035.04495 -5804.28790 298.26160 DYNA PROP> 21.56921 -3751.14056 2095.15264 18.10239 2744.31244 DYNA INTERN> 687.90262 926.58414 0.00000 397.18124 302.88402 DYNA EXTERN> -1825.45351 -3732.27289 0.00000 -2561.11353 0.00000 DYNA PRESS> 0.00000 -1829.54162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228400 UPDECI: Nonbond update at step 228420 UPDECI: Nonbond update at step 228440 UPDECI: Nonbond update at step 228460 UPDECI: Nonbond update at step 228480 DYNA> 228500 457.00000 -3769.57325 1972.36636 -5741.93961 289.07526 DYNA PROP> 21.43021 -3750.70082 2031.87375 18.87243 1187.50505 DYNA INTERN> 676.17806 948.50140 0.00000 397.96991 314.31832 DYNA EXTERN> -1825.56392 -3692.73542 0.00000 -2560.60795 0.00000 DYNA PRESS> 0.00000 -791.67004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228500 UPDECI: Nonbond update at step 228520 UPDECI: Nonbond update at step 228540 UPDECI: Nonbond update at step 228560 UPDECI: Nonbond update at step 228580 DYNA> 228600 457.20000 -3769.47064 2026.37415 -5795.84479 296.99078 DYNA PROP> 21.24259 -3749.96248 2084.83303 19.50816 1065.12879 DYNA INTERN> 668.30379 943.34577 0.00000 380.00894 295.25654 DYNA EXTERN> -1820.06354 -3709.68694 0.00000 -2553.00934 0.00000 DYNA PRESS> 0.00000 -710.08586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 228600 457.20000 -3769.47064 2026.37415 -5795.84479 296.99078 DYNA PROP> 21.24259 -3751.96522 2084.83303 17.50542 1065.12879 DYNA INTERN> 668.30379 943.34577 0.00000 380.00894 295.25654 DYNA EXTERN> -1820.06354 -3709.68694 0.00000 -2553.00934 0.00000 DYNA PRESS> 0.00000 -710.08586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228600 UPDECI: Nonbond update at step 228620 UPDECI: Nonbond update at step 228640 UPDECI: Nonbond update at step 228660 UPDECI: Nonbond update at step 228680 DYNA> 228700 457.40000 -3768.33497 2041.16816 -5809.50313 299.15903 DYNA PROP> 21.49790 -3749.50562 2099.81003 18.82935 2045.48948 DYNA INTERN> 693.17644 895.70452 0.00000 380.35158 292.52014 DYNA EXTERN> -1808.34355 -3718.56645 0.00000 -2544.34581 0.00000 DYNA PRESS> 0.00000 -1363.65965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228700 UPDECI: Nonbond update at step 228720 UPDECI: Nonbond update at step 228740 UPDECI: Nonbond update at step 228760 UPDECI: Nonbond update at step 228780 DYNA> 228800 457.60000 -3769.63218 2051.72914 -5821.36133 300.70688 DYNA PROP> 21.25402 -3749.72488 2110.16649 19.90730 2003.11998 DYNA INTERN> 645.77911 940.50478 0.00000 376.30276 302.63911 DYNA EXTERN> -1806.19836 -3729.51921 0.00000 -2550.86951 0.00000 DYNA PRESS> 0.00000 -1335.41332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 228800 457.60000 -3769.63218 2051.72914 -5821.36133 300.70688 DYNA PROP> 21.25402 -3744.26196 2110.16649 25.37022 2003.11998 DYNA INTERN> 645.77911 940.50478 0.00000 376.30276 302.63911 DYNA EXTERN> -1806.19836 -3729.51921 0.00000 -2550.86951 0.00000 DYNA PRESS> 0.00000 -1335.41332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228800 UPDECI: Nonbond update at step 228820 UPDECI: Nonbond update at step 228840 UPDECI: Nonbond update at step 228860 UPDECI: Nonbond update at step 228880 DYNA> 228900 457.80000 -3769.59531 2048.10674 -5817.70205 300.17597 DYNA PROP> 21.46647 -3750.81922 2107.02735 18.77609 1849.67941 DYNA INTERN> 674.02262 931.66553 0.00000 371.88738 284.57268 DYNA EXTERN> -1830.98154 -3687.74870 0.00000 -2561.12001 0.00000 DYNA PRESS> 0.00000 -1233.11960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 228900 UPDECI: Nonbond update at step 228920 UPDECI: Nonbond update at step 228940 UPDECI: Nonbond update at step 228960 UPDECI: Nonbond update at step 228980 DYNA> 229000 458.00000 -3768.77339 2038.30402 -5807.07741 298.73926 DYNA PROP> 21.37699 -3750.57196 2096.88072 18.20143 1740.70909 DYNA INTERN> 683.66929 906.58576 0.00000 372.16955 315.74577 DYNA EXTERN> -1811.35377 -3727.50915 0.00000 -2546.38486 0.00000 DYNA PRESS> 0.00000 -1160.47272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 458.00000 -3769.68830 2037.10581 -5806.79411 298.56365 AVER PROP> 21.33143 -3750.11331 2095.83276 19.57499 2158.12885 AVER INTERN> 671.54979 940.71892 0.00000 382.02538 301.30098 AVER EXTERN> -1825.53495 -3722.32175 0.00000 -2554.53247 0.00000 AVER PRESS> 0.00000 -1438.75257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 458.00000 1.16855 23.58272 24.27991 3.45635 FLUC PROP> 0.21766 0.50846 22.93586 1.12704 761.06679 FLUC INTERN> 17.31746 21.83320 0.00000 14.15504 12.49857 FLUC EXTERN> 18.62305 22.61282 0.00000 6.85409 0.00000 FLUC PRESS> 0.00000 507.37786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.27334418E-04 -1.27334418E-04 E AT STEP 0 : -3750.0496 -3750.0496 CORR. COEFFICIENT : -7.22934461E-02 -7.22934461E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 229000 458.00000 -3768.77339 2038.30402 -5807.07741 298.73926 DYNA PROP> 21.37699 -3752.18218 2096.88072 16.59121 1740.70909 DYNA INTERN> 683.66929 906.58576 0.00000 372.16955 315.74577 DYNA EXTERN> -1811.35377 -3727.50915 0.00000 -2546.38486 0.00000 DYNA PRESS> 0.00000 -1160.47272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229000 UPDECI: Nonbond update at step 229020 UPDECI: Nonbond update at step 229040 UPDECI: Nonbond update at step 229060 UPDECI: Nonbond update at step 229080 DYNA> 229100 458.20000 -3768.01837 2022.64566 -5790.66403 296.44433 DYNA PROP> 21.39264 -3749.65579 2081.50476 18.36257 1025.20945 DYNA INTERN> 655.32850 930.81205 0.00000 398.82802 319.28148 DYNA EXTERN> -1845.39771 -3699.42074 0.00000 -2550.09564 0.00000 DYNA PRESS> 0.00000 -683.47296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229100 UPDECI: Nonbond update at step 229120 UPDECI: Nonbond update at step 229140 UPDECI: Nonbond update at step 229160 UPDECI: Nonbond update at step 229180 DYNA> 229200 458.40000 -3768.52423 2008.32722 -5776.85145 294.34578 DYNA PROP> 21.36433 -3749.70397 2066.91082 18.82026 2518.54439 DYNA INTERN> 668.87999 912.64525 0.00000 412.19520 312.77631 DYNA EXTERN> -1837.32246 -3694.19749 0.00000 -2551.82825 0.00000 DYNA PRESS> 0.00000 -1679.02959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 229200 458.40000 -3768.52423 2008.32722 -5776.85145 294.34578 DYNA PROP> 21.36433 -3749.62096 2066.91082 18.90327 2518.54439 DYNA INTERN> 668.87999 912.64525 0.00000 412.19520 312.77631 DYNA EXTERN> -1837.32246 -3694.19749 0.00000 -2551.82825 0.00000 DYNA PRESS> 0.00000 -1679.02959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229200 UPDECI: Nonbond update at step 229220 UPDECI: Nonbond update at step 229240 UPDECI: Nonbond update at step 229260 UPDECI: Nonbond update at step 229280 DYNA> 229300 458.60000 -3769.08563 2070.14483 -5839.23045 303.40593 DYNA PROP> 21.24419 -3749.89900 2128.36401 19.18663 1339.09768 DYNA INTERN> 653.52557 922.13523 0.00000 393.54799 316.62393 DYNA EXTERN> -1876.71718 -3689.93194 0.00000 -2558.41405 0.00000 DYNA PRESS> 0.00000 -892.73179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229300 UPDECI: Nonbond update at step 229320 UPDECI: Nonbond update at step 229340 UPDECI: Nonbond update at step 229360 UPDECI: Nonbond update at step 229380 DYNA> 229400 458.80000 -3768.14284 2059.13318 -5827.27603 301.79204 DYNA PROP> 21.34054 -3749.96100 2119.01252 18.18184 2377.27436 DYNA INTERN> 658.23937 921.61289 0.00000 391.42381 319.44277 DYNA EXTERN> -1830.61773 -3724.21448 0.00000 -2563.16266 0.00000 DYNA PRESS> 0.00000 -1584.84957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 229400 458.80000 -3768.14284 2059.13318 -5827.27603 301.79204 DYNA PROP> 21.34054 -3744.02387 2119.01252 24.11897 2377.27436 DYNA INTERN> 658.23937 921.61289 0.00000 391.42381 319.44277 DYNA EXTERN> -1830.61773 -3724.21448 0.00000 -2563.16266 0.00000 DYNA PRESS> 0.00000 -1584.84957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229400 UPDECI: Nonbond update at step 229420 UPDECI: Nonbond update at step 229440 UPDECI: Nonbond update at step 229460 UPDECI: Nonbond update at step 229480 DYNA> 229500 459.00000 -3766.59589 1965.81669 -5732.41258 288.11532 DYNA PROP> 21.67724 -3748.88079 2026.18182 17.71510 2467.63894 DYNA INTERN> 694.27261 991.51241 0.00000 406.92644 294.44583 DYNA EXTERN> -1850.69662 -3717.03905 0.00000 -2551.83420 0.00000 DYNA PRESS> 0.00000 -1645.09262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229500 UPDECI: Nonbond update at step 229520 UPDECI: Nonbond update at step 229540 UPDECI: Nonbond update at step 229560 UPDECI: Nonbond update at step 229580 DYNA> 229600 459.20000 -3767.80014 2038.56521 -5806.36534 298.77754 DYNA PROP> 21.13084 -3747.74300 2096.48039 20.05713 1607.46848 DYNA INTERN> 658.62194 946.33549 0.00000 410.42841 309.99996 DYNA EXTERN> -1875.51799 -3720.37614 0.00000 -2535.85700 0.00000 DYNA PRESS> 0.00000 -1071.64566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 229600 459.20000 -3767.80014 2038.56521 -5806.36534 298.77754 DYNA PROP> 21.13084 -3745.77790 2096.48039 22.02224 1607.46848 DYNA INTERN> 658.62194 946.33549 0.00000 410.42841 309.99996 DYNA EXTERN> -1875.51799 -3720.37614 0.00000 -2535.85700 0.00000 DYNA PRESS> 0.00000 -1071.64566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229600 UPDECI: Nonbond update at step 229620 UPDECI: Nonbond update at step 229640 UPDECI: Nonbond update at step 229660 UPDECI: Nonbond update at step 229680 DYNA> 229700 459.40000 -3768.48292 2060.84288 -5829.32580 302.04261 DYNA PROP> 20.88405 -3747.58201 2117.43734 20.90091 2455.44014 DYNA INTERN> 614.88082 941.30553 0.00000 387.23274 326.15045 DYNA EXTERN> -1844.91905 -3718.07044 0.00000 -2535.90586 0.00000 DYNA PRESS> 0.00000 -1636.96009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229700 UPDECI: Nonbond update at step 229720 UPDECI: Nonbond update at step 229740 UPDECI: Nonbond update at step 229760 UPDECI: Nonbond update at step 229780 DYNA> 229800 459.60000 -3766.87056 2024.63577 -5791.50633 296.73600 DYNA PROP> 21.19599 -3747.07434 2082.56569 19.79622 2179.58112 DYNA INTERN> 650.64520 921.64204 0.00000 395.57144 313.18930 DYNA EXTERN> -1825.23098 -3713.56077 0.00000 -2533.76257 0.00000 DYNA PRESS> 0.00000 -1453.05408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 229800 459.60000 -3766.87056 2024.63577 -5791.50633 296.73600 DYNA PROP> 21.19599 -3743.90956 2082.56569 22.96100 2179.58112 DYNA INTERN> 650.64520 921.64204 0.00000 395.57144 313.18930 DYNA EXTERN> -1825.23098 -3713.56077 0.00000 -2533.76257 0.00000 DYNA PRESS> 0.00000 -1453.05408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229800 UPDECI: Nonbond update at step 229820 UPDECI: Nonbond update at step 229840 UPDECI: Nonbond update at step 229860 UPDECI: Nonbond update at step 229880 DYNA> 229900 459.80000 -3770.80597 2094.41566 -5865.22163 306.96313 DYNA PROP> 20.84732 -3747.58977 2149.62413 23.21621 1205.56976 DYNA INTERN> 649.72427 913.38116 0.00000 380.87219 305.64181 DYNA EXTERN> -1838.54973 -3738.99567 0.00000 -2537.29567 0.00000 DYNA PRESS> 0.00000 -803.71318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 229900 UPDECI: Nonbond update at step 229920 UPDECI: Nonbond update at step 229940 UPDECI: Nonbond update at step 229960 UPDECI: Nonbond update at step 229980 DYNA> 230000 460.00000 -3767.65221 2076.86916 -5844.52137 304.39147 DYNA PROP> 21.11891 -3747.88585 2135.08356 19.76637 3160.78910 DYNA INTERN> 674.68207 931.20623 0.00000 358.30644 313.50337 DYNA EXTERN> -1852.58961 -3726.35784 0.00000 -2543.27202 0.00000 DYNA PRESS> 0.00000 -2107.19274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 460.00000 -3768.02313 2042.35630 -5810.37943 299.33317 AVER PROP> 21.28774 -3748.59119 2100.65403 19.43194 2094.86503 AVER INTERN> 666.66981 934.62306 0.00000 390.42737 306.79229 AVER EXTERN> -1851.31633 -3710.86261 0.00000 -2546.71302 0.00000 AVER PRESS> 0.00000 -1396.57669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 460.00000 1.63124 25.83001 26.72101 3.78572 FLUC PROP> 0.26954 1.02419 25.02496 1.40789 795.91540 FLUC INTERN> 19.29731 20.40517 0.00000 14.08951 12.97158 FLUC EXTERN> 18.81941 17.10793 0.00000 10.33854 0.00000 FLUC PRESS> 0.00000 530.61027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.17458092E-03 3.17458092E-03 E AT STEP 0 : -3750.1801 -3750.1801 CORR. COEFFICIENT : 0.89477824 0.89477824 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 230000 460.00000 -3767.65221 2076.86916 -5844.52137 304.39147 DYNA PROP> 21.11891 -3752.34056 2135.08356 15.31165 3160.78910 DYNA INTERN> 674.68207 931.20623 0.00000 358.30644 313.50337 DYNA EXTERN> -1852.58961 -3726.35784 0.00000 -2543.27202 0.00000 DYNA PRESS> 0.00000 -2107.19274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230000 UPDECI: Nonbond update at step 230020 UPDECI: Nonbond update at step 230040 UPDECI: Nonbond update at step 230060 UPDECI: Nonbond update at step 230080 DYNA> 230100 460.20000 -3768.76214 2067.02816 -5835.79030 302.94914 DYNA PROP> 21.05495 -3747.50633 2123.36222 21.25581 1521.94687 DYNA INTERN> 656.35863 954.52537 0.00000 375.14348 295.57391 DYNA EXTERN> -1812.12798 -3784.60334 0.00000 -2520.66037 0.00000 DYNA PRESS> 0.00000 -1014.63125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230100 UPDECI: Nonbond update at step 230120 UPDECI: Nonbond update at step 230140 UPDECI: Nonbond update at step 230160 UPDECI: Nonbond update at step 230180 DYNA> 230200 460.40000 -3767.73949 2039.14540 -5806.88489 298.86257 DYNA PROP> 21.14439 -3748.50322 2097.02410 19.23626 2832.44813 DYNA INTERN> 688.09725 954.41671 0.00000 378.52970 310.01335 DYNA EXTERN> -1832.47919 -3759.22834 0.00000 -2546.23438 0.00000 DYNA PRESS> 0.00000 -1888.29875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 230200 460.40000 -3767.73949 2039.14540 -5806.88489 298.86257 DYNA PROP> 21.14439 -3748.67843 2097.02410 19.06106 2832.44813 DYNA INTERN> 688.09725 954.41671 0.00000 378.52970 310.01335 DYNA EXTERN> -1832.47919 -3759.22834 0.00000 -2546.23438 0.00000 DYNA PRESS> 0.00000 -1888.29875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230200 UPDECI: Nonbond update at step 230220 UPDECI: Nonbond update at step 230240 UPDECI: Nonbond update at step 230260 UPDECI: Nonbond update at step 230280 DYNA> 230300 460.60000 -3768.26542 2055.36968 -5823.63510 301.24045 DYNA PROP> 21.19308 -3748.59885 2113.00755 19.66657 1735.42980 DYNA INTERN> 663.61805 933.26947 0.00000 369.77022 296.57675 DYNA EXTERN> -1802.58493 -3716.84215 0.00000 -2567.44253 0.00000 DYNA PRESS> 0.00000 -1156.95320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230300 UPDECI: Nonbond update at step 230320 UPDECI: Nonbond update at step 230340 UPDECI: Nonbond update at step 230360 UPDECI: Nonbond update at step 230380 DYNA> 230400 460.80000 -3768.53752 2031.24392 -5799.78145 297.70451 DYNA PROP> 21.28374 -3749.29311 2089.23353 19.24442 1395.41699 DYNA INTERN> 680.52323 896.07845 0.00000 397.33287 330.94619 DYNA EXTERN> -1834.87574 -3693.94026 0.00000 -2575.84617 0.00000 DYNA PRESS> 0.00000 -930.27799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 230400 460.80000 -3768.53752 2031.24392 -5799.78145 297.70451 DYNA PROP> 21.28374 -3757.19831 2089.23353 11.33921 1395.41699 DYNA INTERN> 680.52323 896.07845 0.00000 397.33287 330.94619 DYNA EXTERN> -1834.87574 -3693.94026 0.00000 -2575.84617 0.00000 DYNA PRESS> 0.00000 -930.27799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230400 UPDECI: Nonbond update at step 230420 UPDECI: Nonbond update at step 230440 UPDECI: Nonbond update at step 230460 UPDECI: Nonbond update at step 230480 DYNA> 230500 461.00000 -3767.77332 2024.41289 -5792.18620 296.70334 DYNA PROP> 21.32953 -3749.07895 2083.25466 18.69436 2374.20592 DYNA INTERN> 689.05710 929.29678 0.00000 372.44210 322.03600 DYNA EXTERN> -1802.05420 -3738.20572 0.00000 -2564.75826 0.00000 DYNA PRESS> 0.00000 -1582.80395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230500 UPDECI: Nonbond update at step 230520 UPDECI: Nonbond update at step 230540 UPDECI: Nonbond update at step 230560 UPDECI: Nonbond update at step 230580 DYNA> 230600 461.20000 -3769.99965 2046.88390 -5816.88356 299.99675 DYNA PROP> 21.15415 -3750.10307 2104.55171 19.89658 3224.57403 DYNA INTERN> 653.66851 932.67196 0.00000 386.25659 316.07803 DYNA EXTERN> -1833.92356 -3682.12422 0.00000 -2589.51088 0.00000 DYNA PRESS> 0.00000 -2149.71602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 230600 461.20000 -3769.99965 2046.88390 -5816.88356 299.99675 DYNA PROP> 21.15415 -3751.20608 2104.55171 18.79357 3224.57403 DYNA INTERN> 653.66851 932.67196 0.00000 386.25659 316.07803 DYNA EXTERN> -1833.92356 -3682.12422 0.00000 -2589.51088 0.00000 DYNA PRESS> 0.00000 -2149.71602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230600 UPDECI: Nonbond update at step 230620 UPDECI: Nonbond update at step 230640 UPDECI: Nonbond update at step 230660 UPDECI: Nonbond update at step 230680 DYNA> 230700 461.40000 -3771.61030 2048.04427 -5819.65457 300.16681 DYNA PROP> 20.96429 -3749.76743 2104.06703 21.84287 2308.69515 DYNA INTERN> 652.38923 889.00162 0.00000 412.13983 304.03860 DYNA EXTERN> -1769.08899 -3722.71255 0.00000 -2585.42230 0.00000 DYNA PRESS> 0.00000 -1539.13010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230700 UPDECI: Nonbond update at step 230720 UPDECI: Nonbond update at step 230740 UPDECI: Nonbond update at step 230760 UPDECI: Nonbond update at step 230780 DYNA> 230800 461.60000 -3768.62261 2011.93750 -5780.56011 294.87491 DYNA PROP> 21.24202 -3749.01471 2069.69369 19.60790 2337.95364 DYNA INTERN> 670.20625 908.91936 0.00000 397.67490 340.17277 DYNA EXTERN> -1826.10363 -3686.55860 0.00000 -2584.87116 0.00000 DYNA PRESS> 0.00000 -1558.63576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 230800 461.60000 -3768.62261 2011.93750 -5780.56011 294.87491 DYNA PROP> 21.24202 -3747.44009 2069.69369 21.18252 2337.95364 DYNA INTERN> 670.20625 908.91936 0.00000 397.67490 340.17277 DYNA EXTERN> -1826.10363 -3686.55860 0.00000 -2584.87116 0.00000 DYNA PRESS> 0.00000 -1558.63576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230800 UPDECI: Nonbond update at step 230820 UPDECI: Nonbond update at step 230840 UPDECI: Nonbond update at step 230860 UPDECI: Nonbond update at step 230880 DYNA> 230900 461.80000 -3767.35361 2060.92712 -5828.28072 302.05496 DYNA PROP> 21.41349 -3748.56624 2120.18565 18.78736 2001.32938 DYNA INTERN> 661.67838 938.57421 0.00000 389.69857 300.19685 DYNA EXTERN> -1814.20258 -3735.95808 0.00000 -2568.26806 0.00000 DYNA PRESS> 0.00000 -1334.21959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230900 UPDECI: Nonbond update at step 230920 UPDECI: Nonbond update at step 230940 UPDECI: Nonbond update at step 230960 UPDECI: Nonbond update at step 230980 DYNA> 231000 462.00000 -3767.07938 2047.08439 -5814.16377 300.02613 DYNA PROP> 21.28649 -3747.66518 2105.40162 19.41420 734.84738 DYNA INTERN> 663.97132 915.72599 0.00000 383.64489 304.41830 DYNA EXTERN> -1788.52377 -3762.56923 0.00000 -2530.83127 0.00000 DYNA PRESS> 0.00000 -489.89826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 462.00000 -3768.19194 2038.64213 -5806.83407 298.78881 AVER PROP> 21.26323 -3748.80454 2096.80465 19.38740 2170.24105 AVER INTERN> 669.85009 939.60262 0.00000 387.44942 305.17339 AVER EXTERN> -1821.66014 -3722.19738 0.00000 -2565.05207 0.00000 AVER PRESS> 0.00000 -1446.82736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 462.00000 1.27347 26.37571 26.75794 3.86569 FLUC PROP> 0.20639 0.81011 25.85079 1.09508 660.36628 FLUC INTERN> 17.77050 23.11958 0.00000 13.75112 12.91820 FLUC EXTERN> 16.86134 28.03155 0.00000 20.34642 0.00000 FLUC PRESS> 0.00000 440.24418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.29291851E-03 -1.29291851E-03 E AT STEP 0 : -3748.1574 -3748.1574 CORR. COEFFICIENT : -0.46072156 -0.46072156 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 231000 462.00000 -3767.07938 2047.08439 -5814.16377 300.02613 DYNA PROP> 21.28649 -3751.37965 2105.40162 15.69972 734.84738 DYNA INTERN> 663.97132 915.72599 0.00000 383.64489 304.41830 DYNA EXTERN> -1788.52377 -3762.56923 0.00000 -2530.83127 0.00000 DYNA PRESS> 0.00000 -489.89826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231000 UPDECI: Nonbond update at step 231020 UPDECI: Nonbond update at step 231040 UPDECI: Nonbond update at step 231060 UPDECI: Nonbond update at step 231080 DYNA> 231100 462.20000 -3766.58801 2070.00212 -5836.59013 303.38502 DYNA PROP> 21.39235 -3747.95580 2128.99592 18.63221 995.07872 DYNA INTERN> 688.68032 934.39558 0.00000 363.57583 315.26766 DYNA EXTERN> -1851.34863 -3745.08627 0.00000 -2542.07464 0.00000 DYNA PRESS> 0.00000 -663.38582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231100 UPDECI: Nonbond update at step 231120 UPDECI: Nonbond update at step 231140 UPDECI: Nonbond update at step 231160 UPDECI: Nonbond update at step 231180 DYNA> 231200 462.40000 -3768.38397 2103.08942 -5871.47339 308.23438 DYNA PROP> 21.01383 -3746.99160 2159.74512 21.39237 972.54377 DYNA INTERN> 663.53541 904.49115 0.00000 372.97832 310.59757 DYNA EXTERN> -1862.86306 -3720.26006 0.00000 -2539.95272 0.00000 DYNA PRESS> 0.00000 -648.36251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 231200 462.40000 -3768.38397 2103.08942 -5871.47339 308.23438 DYNA PROP> 21.01383 -3746.25885 2159.74512 22.12513 972.54377 DYNA INTERN> 663.53541 904.49115 0.00000 372.97832 310.59757 DYNA EXTERN> -1862.86306 -3720.26006 0.00000 -2539.95272 0.00000 DYNA PRESS> 0.00000 -648.36251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231200 UPDECI: Nonbond update at step 231220 UPDECI: Nonbond update at step 231240 UPDECI: Nonbond update at step 231260 UPDECI: Nonbond update at step 231280 DYNA> 231300 462.60000 -3764.73018 2019.64499 -5784.37517 296.00454 DYNA PROP> 21.52171 -3746.30246 2078.96295 18.42772 1763.23257 DYNA INTERN> 667.15030 973.21658 0.00000 380.81492 324.44643 DYNA EXTERN> -1865.38294 -3725.42488 0.00000 -2539.19558 0.00000 DYNA PRESS> 0.00000 -1175.48838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231300 UPDECI: Nonbond update at step 231320 UPDECI: Nonbond update at step 231340 UPDECI: Nonbond update at step 231360 UPDECI: Nonbond update at step 231380 DYNA> 231400 462.80000 -3764.80983 1999.21781 -5764.02764 293.01068 DYNA PROP> 21.44964 -3746.44488 2057.39282 18.36495 1397.29965 DYNA INTERN> 697.99821 945.07516 0.00000 374.50518 315.05600 DYNA EXTERN> -1869.47924 -3682.41568 0.00000 -2544.76727 0.00000 DYNA PRESS> 0.00000 -931.53310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 231400 462.80000 -3764.80983 1999.21781 -5764.02764 293.01068 DYNA PROP> 21.44964 -3746.95624 2057.39282 17.85359 1397.29965 DYNA INTERN> 697.99821 945.07516 0.00000 374.50518 315.05600 DYNA EXTERN> -1869.47924 -3682.41568 0.00000 -2544.76727 0.00000 DYNA PRESS> 0.00000 -931.53310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231400 UPDECI: Nonbond update at step 231420 UPDECI: Nonbond update at step 231440 UPDECI: Nonbond update at step 231460 UPDECI: Nonbond update at step 231480 DYNA> 231500 463.00000 -3767.43176 2071.19616 -5838.62792 303.56002 DYNA PROP> 20.79001 -3746.33454 2127.64152 21.09722 1867.42559 DYNA INTERN> 632.70055 935.12668 0.00000 399.62030 312.35249 DYNA EXTERN> -1845.75319 -3721.19908 0.00000 -2551.47567 0.00000 DYNA PRESS> 0.00000 -1244.95039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231500 UPDECI: Nonbond update at step 231520 UPDECI: Nonbond update at step 231540 UPDECI: Nonbond update at step 231560 UPDECI: Nonbond update at step 231580 DYNA> 231600 463.20000 -3766.20082 2000.63732 -5766.83814 293.21873 DYNA PROP> 21.00458 -3746.65201 2058.03454 19.54881 1216.09365 DYNA INTERN> 655.86482 950.86940 0.00000 415.30561 317.79146 DYNA EXTERN> -1813.29823 -3730.16953 0.00000 -2563.20167 0.00000 DYNA PRESS> 0.00000 -810.72910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 231600 463.20000 -3766.20082 2000.63732 -5766.83814 293.21873 DYNA PROP> 21.00458 -3745.08906 2058.03454 21.11177 1216.09365 DYNA INTERN> 655.86482 950.86940 0.00000 415.30561 317.79146 DYNA EXTERN> -1813.29823 -3730.16953 0.00000 -2563.20167 0.00000 DYNA PRESS> 0.00000 -810.72910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231600 UPDECI: Nonbond update at step 231620 UPDECI: Nonbond update at step 231640 UPDECI: Nonbond update at step 231660 UPDECI: Nonbond update at step 231680 DYNA> 231700 463.40000 -3765.21872 2045.23728 -5810.45600 299.75541 DYNA PROP> 20.98601 -3746.38261 2103.11485 18.83612 2372.73469 DYNA INTERN> 656.51246 936.80665 0.00000 397.56315 306.09793 DYNA EXTERN> -1827.76261 -3722.28071 0.00000 -2557.39287 0.00000 DYNA PRESS> 0.00000 -1581.82312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231700 UPDECI: Nonbond update at step 231720 UPDECI: Nonbond update at step 231740 UPDECI: Nonbond update at step 231760 UPDECI: Nonbond update at step 231780 DYNA> 231800 463.60000 -3765.07436 2066.29856 -5831.37292 302.84221 DYNA PROP> 21.21810 -3746.59708 2124.88727 18.47728 1914.11474 DYNA INTERN> 656.73008 924.84312 0.00000 364.30120 307.13718 DYNA EXTERN> -1804.39527 -3735.87954 0.00000 -2544.10969 0.00000 DYNA PRESS> 0.00000 -1276.07649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 231800 463.60000 -3765.07436 2066.29856 -5831.37292 302.84221 DYNA PROP> 21.21810 -3748.40599 2124.88727 16.66837 1914.11474 DYNA INTERN> 656.73008 924.84312 0.00000 364.30120 307.13718 DYNA EXTERN> -1804.39527 -3735.87954 0.00000 -2544.10969 0.00000 DYNA PRESS> 0.00000 -1276.07649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231800 UPDECI: Nonbond update at step 231820 UPDECI: Nonbond update at step 231840 UPDECI: Nonbond update at step 231860 UPDECI: Nonbond update at step 231880 DYNA> 231900 463.80000 -3765.88833 2036.71829 -5802.60661 298.50685 DYNA PROP> 21.28522 -3746.97464 2095.22933 18.91368 3137.33364 DYNA INTERN> 673.51215 955.68970 0.00000 383.41473 302.98908 DYNA EXTERN> -1854.53627 -3697.40856 0.00000 -2566.26745 0.00000 DYNA PRESS> 0.00000 -2091.55576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 231900 UPDECI: Nonbond update at step 231920 UPDECI: Nonbond update at step 231940 UPDECI: Nonbond update at step 231960 UPDECI: Nonbond update at step 231980 DYNA> 232000 464.00000 -3765.03436 1991.68511 -5756.71947 291.90667 DYNA PROP> 21.21965 -3747.27280 2050.91233 17.76155 1468.20555 DYNA INTERN> 655.94001 987.17106 0.00000 377.34348 299.36671 DYNA EXTERN> -1821.71894 -3681.42598 0.00000 -2573.39581 0.00000 DYNA PRESS> 0.00000 -978.80370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 464.00000 -3766.12884 2043.11603 -5809.24487 299.44452 AVER PROP> 21.21811 -3746.78256 2101.15714 19.34628 2043.30564 AVER INTERN> 666.25810 938.10368 0.00000 385.42354 309.81612 AVER EXTERN> -1842.03074 -3716.19072 0.00000 -2550.62484 0.00000 AVER PRESS> 0.00000 -1362.20376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 464.00000 1.21158 25.88768 26.49593 3.79417 FLUC PROP> 0.21496 0.62544 25.41633 1.09919 769.22007 FLUC INTERN> 17.74703 20.08411 0.00000 15.58429 12.38895 FLUC EXTERN> 22.27409 22.52049 0.00000 11.40957 0.00000 FLUC PRESS> 0.00000 512.81338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.33340412E-04 9.33340412E-04 E AT STEP 0 : -3747.2497 -3747.2497 CORR. COEFFICIENT : 0.43078870 0.43078870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 232000 464.00000 -3765.03436 1991.68511 -5756.71947 291.90667 DYNA PROP> 21.21965 -3748.35625 2050.91233 16.67810 1468.20555 DYNA INTERN> 655.94001 987.17106 0.00000 377.34348 299.36671 DYNA EXTERN> -1821.71894 -3681.42598 0.00000 -2573.39581 0.00000 DYNA PRESS> 0.00000 -978.80370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232000 UPDECI: Nonbond update at step 232020 UPDECI: Nonbond update at step 232040 UPDECI: Nonbond update at step 232060 UPDECI: Nonbond update at step 232080 DYNA> 232100 464.20000 -3767.29496 2049.97488 -5817.26983 300.44977 DYNA PROP> 21.08438 -3747.06354 2107.41846 20.23142 3772.99741 DYNA INTERN> 675.67920 953.94046 0.00000 378.67974 304.85349 DYNA EXTERN> -1835.12884 -3720.38918 0.00000 -2574.90471 0.00000 DYNA PRESS> 0.00000 -2515.33160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232100 UPDECI: Nonbond update at step 232120 UPDECI: Nonbond update at step 232140 UPDECI: Nonbond update at step 232160 UPDECI: Nonbond update at step 232180 DYNA> 232200 464.40000 -3764.33655 2012.59964 -5776.93618 294.97195 DYNA PROP> 21.39768 -3746.19504 2071.54483 18.14151 2543.07348 DYNA INTERN> 683.10973 952.98037 0.00000 398.97335 308.16478 DYNA EXTERN> -1831.88807 -3729.29589 0.00000 -2558.98046 0.00000 DYNA PRESS> 0.00000 -1695.38232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 232200 464.40000 -3764.33655 2012.59964 -5776.93618 294.97195 DYNA PROP> 21.39768 -3745.29388 2071.54483 19.04267 2543.07348 DYNA INTERN> 683.10973 952.98037 0.00000 398.97335 308.16478 DYNA EXTERN> -1831.88807 -3729.29589 0.00000 -2558.98046 0.00000 DYNA PRESS> 0.00000 -1695.38232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232200 UPDECI: Nonbond update at step 232220 UPDECI: Nonbond update at step 232240 UPDECI: Nonbond update at step 232260 UPDECI: Nonbond update at step 232280 DYNA> 232300 464.60000 -3765.69994 2055.41432 -5821.11426 301.24699 DYNA PROP> 21.26727 -3745.61425 2112.98253 20.08569 2851.10478 DYNA INTERN> 685.51434 940.64626 0.00000 397.37062 305.69511 DYNA EXTERN> -1866.94107 -3735.96304 0.00000 -2547.43648 0.00000 DYNA PRESS> 0.00000 -1900.73652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232300 UPDECI: Nonbond update at step 232320 UPDECI: Nonbond update at step 232340 UPDECI: Nonbond update at step 232360 UPDECI: Nonbond update at step 232380 DYNA> 232400 464.80000 -3764.23867 2033.15113 -5797.38980 297.98404 DYNA PROP> 21.31664 -3745.05145 2091.27586 19.18722 1732.28727 DYNA INTERN> 664.85139 969.29202 0.00000 374.45930 294.74759 DYNA EXTERN> -1823.61400 -3734.79553 0.00000 -2542.33057 0.00000 DYNA PRESS> 0.00000 -1154.85818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 232400 464.80000 -3764.23867 2033.15113 -5797.38980 297.98404 DYNA PROP> 21.31664 -3743.39636 2091.27586 20.84231 1732.28727 DYNA INTERN> 664.85139 969.29202 0.00000 374.45930 294.74759 DYNA EXTERN> -1823.61400 -3734.79553 0.00000 -2542.33057 0.00000 DYNA PRESS> 0.00000 -1154.85818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232400 UPDECI: Nonbond update at step 232420 UPDECI: Nonbond update at step 232440 UPDECI: Nonbond update at step 232460 UPDECI: Nonbond update at step 232480 DYNA> 232500 465.00000 -3760.77808 1997.97958 -5758.75766 292.82920 DYNA PROP> 21.83396 -3744.91532 2059.13376 15.86276 2907.38848 DYNA INTERN> 694.80783 954.47948 0.00000 387.69677 291.92352 DYNA EXTERN> -1842.56678 -3696.18396 0.00000 -2548.91452 0.00000 DYNA PRESS> 0.00000 -1938.25899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232500 UPDECI: Nonbond update at step 232520 UPDECI: Nonbond update at step 232540 UPDECI: Nonbond update at step 232560 UPDECI: Nonbond update at step 232580 DYNA> 232600 465.20000 -3764.10710 2034.01254 -5798.11964 298.11029 DYNA PROP> 21.05585 -3744.68361 2091.54842 19.42349 3461.56228 DYNA INTERN> 659.86584 961.27219 0.00000 414.67596 306.14579 DYNA EXTERN> -1872.80349 -3710.27223 0.00000 -2557.00371 0.00000 DYNA PRESS> 0.00000 -2307.70819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 232600 465.20000 -3764.10710 2034.01254 -5798.11964 298.11029 DYNA PROP> 21.05585 -3740.47602 2091.54842 23.63109 3461.56228 DYNA INTERN> 659.86584 961.27219 0.00000 414.67596 306.14579 DYNA EXTERN> -1872.80349 -3710.27223 0.00000 -2557.00371 0.00000 DYNA PRESS> 0.00000 -2307.70819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232600 UPDECI: Nonbond update at step 232620 UPDECI: Nonbond update at step 232640 UPDECI: Nonbond update at step 232660 UPDECI: Nonbond update at step 232680 DYNA> 232700 465.40000 -3763.23302 2059.02251 -5822.25553 301.77581 DYNA PROP> 21.38102 -3744.29286 2117.12267 18.94015 849.87415 DYNA INTERN> 666.16752 922.11648 0.00000 401.33540 300.86154 DYNA EXTERN> -1867.05293 -3701.73737 0.00000 -2543.94616 0.00000 DYNA PRESS> 0.00000 -566.58276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232700 UPDECI: Nonbond update at step 232720 UPDECI: Nonbond update at step 232740 UPDECI: Nonbond update at step 232760 UPDECI: Nonbond update at step 232780 DYNA> 232800 465.60000 -3763.60584 2036.04372 -5799.64956 298.40798 DYNA PROP> 21.22480 -3745.27377 2094.74027 18.33207 2591.28987 DYNA INTERN> 694.14055 954.65521 0.00000 402.81580 287.06987 DYNA EXTERN> -1894.06805 -3704.51016 0.00000 -2539.75278 0.00000 DYNA PRESS> 0.00000 -1727.52658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 232800 465.60000 -3763.60584 2036.04372 -5799.64956 298.40798 DYNA PROP> 21.22480 -3752.42628 2094.74027 11.17957 2591.28987 DYNA INTERN> 694.14055 954.65521 0.00000 402.81580 287.06987 DYNA EXTERN> -1894.06805 -3704.51016 0.00000 -2539.75278 0.00000 DYNA PRESS> 0.00000 -1727.52658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232800 UPDECI: Nonbond update at step 232820 UPDECI: Nonbond update at step 232840 UPDECI: Nonbond update at step 232860 UPDECI: Nonbond update at step 232880 DYNA> 232900 465.80000 -3763.55862 2013.81201 -5777.37063 295.14964 DYNA PROP> 21.40620 -3745.74289 2073.07006 17.81573 1915.44804 DYNA INTERN> 681.63910 941.01051 0.00000 389.86010 327.36423 DYNA EXTERN> -1894.13309 -3681.01047 0.00000 -2542.10102 0.00000 DYNA PRESS> 0.00000 -1276.96536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 232900 UPDECI: Nonbond update at step 232920 UPDECI: Nonbond update at step 232940 UPDECI: Nonbond update at step 232960 UPDECI: Nonbond update at step 232980 DYNA> 233000 466.00000 -3766.22418 2068.30979 -5834.53397 303.13698 DYNA PROP> 20.92579 -3745.70667 2125.58523 20.51751 1286.77285 DYNA INTERN> 653.44961 954.30476 0.00000 389.23559 283.40190 DYNA EXTERN> -1855.68059 -3721.91192 0.00000 -2537.33332 0.00000 DYNA PRESS> 0.00000 -857.84857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 466.00000 -3764.68537 2038.52768 -5803.21306 298.77204 AVER PROP> 21.18720 -3745.37436 2096.46153 19.31101 2061.19728 AVER INTERN> 666.83779 946.15763 0.00000 390.92840 303.91963 AVER EXTERN> -1848.89898 -3712.79020 0.00000 -2549.36734 0.00000 AVER PRESS> 0.00000 -1374.13152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 466.00000 1.33947 24.12168 24.70041 3.53534 FLUC PROP> 0.21406 0.84532 23.50823 1.09591 758.49388 FLUC INTERN> 17.49649 21.43260 0.00000 13.58111 12.59377 FLUC EXTERN> 23.82852 21.97953 0.00000 12.59866 0.00000 FLUC PRESS> 0.00000 505.66259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72342852E-03 1.72342852E-03 E AT STEP 0 : -3746.2369 -3746.2369 CORR. COEFFICIENT : 0.58854639 0.58854639 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 233000 466.00000 -3766.22418 2068.30979 -5834.53397 303.13698 DYNA PROP> 20.92579 -3754.13995 2125.58523 12.08423 1286.77285 DYNA INTERN> 653.44961 954.30476 0.00000 389.23559 283.40190 DYNA EXTERN> -1855.68059 -3721.91192 0.00000 -2537.33332 0.00000 DYNA PRESS> 0.00000 -857.84857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233000 UPDECI: Nonbond update at step 233020 UPDECI: Nonbond update at step 233040 UPDECI: Nonbond update at step 233060 UPDECI: Nonbond update at step 233080 DYNA> 233100 466.20000 -3764.43867 2022.89996 -5787.33863 296.48160 DYNA PROP> 21.40768 -3745.57110 2081.73263 18.86757 2162.29569 DYNA INTERN> 685.65336 926.78252 0.00000 413.98281 305.60584 DYNA EXTERN> -1836.39085 -3733.40661 0.00000 -2549.56570 0.00000 DYNA PRESS> 0.00000 -1441.53046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233100 UPDECI: Nonbond update at step 233120 UPDECI: Nonbond update at step 233140 UPDECI: Nonbond update at step 233160 UPDECI: Nonbond update at step 233180 DYNA> 233200 466.40000 -3764.74738 2015.80068 -5780.54806 295.44111 DYNA PROP> 21.52454 -3746.21842 2075.17890 18.52896 2894.73481 DYNA INTERN> 672.72828 992.91036 0.00000 367.73022 324.24102 DYNA EXTERN> -1874.26669 -3715.71589 0.00000 -2548.17535 0.00000 DYNA PRESS> 0.00000 -1929.82321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 233200 466.40000 -3764.74738 2015.80068 -5780.54806 295.44111 DYNA PROP> 21.52454 -3746.32917 2075.17890 18.41821 2894.73481 DYNA INTERN> 672.72828 992.91036 0.00000 367.73022 324.24102 DYNA EXTERN> -1874.26669 -3715.71589 0.00000 -2548.17535 0.00000 DYNA PRESS> 0.00000 -1929.82321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233200 UPDECI: Nonbond update at step 233220 UPDECI: Nonbond update at step 233240 UPDECI: Nonbond update at step 233260 UPDECI: Nonbond update at step 233280 DYNA> 233300 466.60000 -3766.59525 2065.32346 -5831.91871 302.69930 DYNA PROP> 21.26375 -3745.66867 2122.82818 20.92658 2831.37718 DYNA INTERN> 685.93281 928.97787 0.00000 374.06252 292.61608 DYNA EXTERN> -1862.19703 -3698.03536 0.00000 -2553.27561 0.00000 DYNA PRESS> 0.00000 -1887.58478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233300 UPDECI: Nonbond update at step 233320 UPDECI: Nonbond update at step 233340 UPDECI: Nonbond update at step 233360 UPDECI: Nonbond update at step 233380 DYNA> 233400 466.80000 -3765.36394 2068.06599 -5833.42993 303.10125 DYNA PROP> 21.06967 -3745.16308 2125.62262 20.20085 1701.01571 DYNA INTERN> 646.49054 949.21865 0.00000 368.15289 297.61859 DYNA EXTERN> -1832.17309 -3710.91638 0.00000 -2551.82113 0.00000 DYNA PRESS> 0.00000 -1134.01047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 233400 466.80000 -3765.36394 2068.06599 -5833.42993 303.10125 DYNA PROP> 21.06967 -3741.62073 2125.62262 23.74321 1701.01571 DYNA INTERN> 646.49054 949.21865 0.00000 368.15289 297.61859 DYNA EXTERN> -1832.17309 -3710.91638 0.00000 -2551.82113 0.00000 DYNA PRESS> 0.00000 -1134.01047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233400 UPDECI: Nonbond update at step 233420 UPDECI: Nonbond update at step 233440 UPDECI: Nonbond update at step 233460 UPDECI: Nonbond update at step 233480 DYNA> 233500 467.00000 -3766.04847 2025.64413 -5791.69260 296.88379 DYNA PROP> 21.29458 -3746.33354 2084.33536 19.71493 2821.01852 DYNA INTERN> 687.73318 939.76422 0.00000 403.69820 287.27318 DYNA EXTERN> -1831.86778 -3706.80734 0.00000 -2571.48626 0.00000 DYNA PRESS> 0.00000 -1880.67901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233500 UPDECI: Nonbond update at step 233520 UPDECI: Nonbond update at step 233540 UPDECI: Nonbond update at step 233560 UPDECI: Nonbond update at step 233580 DYNA> 233600 467.20000 -3767.71619 2059.39211 -5827.10829 301.82998 DYNA PROP> 20.79796 -3746.21357 2116.23087 21.50262 1466.75264 DYNA INTERN> 632.37027 954.80832 0.00000 406.08686 294.44447 DYNA EXTERN> -1822.13507 -3722.68772 0.00000 -2569.99543 0.00000 DYNA PRESS> 0.00000 -977.83510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 233600 467.20000 -3767.71619 2059.39211 -5827.10829 301.82998 DYNA PROP> 20.79796 -3742.95162 2116.23087 24.76457 1466.75264 DYNA INTERN> 632.37027 954.80832 0.00000 406.08686 294.44447 DYNA EXTERN> -1822.13507 -3722.68772 0.00000 -2569.99543 0.00000 DYNA PRESS> 0.00000 -977.83510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233600 UPDECI: Nonbond update at step 233620 UPDECI: Nonbond update at step 233640 UPDECI: Nonbond update at step 233660 UPDECI: Nonbond update at step 233680 DYNA> 233700 467.40000 -3764.05199 2013.35480 -5777.40679 295.08263 DYNA PROP> 21.76214 -3746.72597 2074.02704 17.32603 2837.23811 DYNA INTERN> 669.13283 966.04868 0.00000 415.39199 334.02446 DYNA EXTERN> -1875.37622 -3727.87168 0.00000 -2558.75685 0.00000 DYNA PRESS> 0.00000 -1891.49208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233700 UPDECI: Nonbond update at step 233720 UPDECI: Nonbond update at step 233740 UPDECI: Nonbond update at step 233760 UPDECI: Nonbond update at step 233780 DYNA> 233800 467.60000 -3765.56978 2041.89461 -5807.46438 299.26550 DYNA PROP> 21.31547 -3746.05484 2100.52927 19.51494 656.72489 DYNA INTERN> 682.33450 953.73600 0.00000 369.93679 304.83447 DYNA EXTERN> -1811.13212 -3748.02119 0.00000 -2559.15283 0.00000 DYNA PRESS> 0.00000 -437.81659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 233800 467.60000 -3765.56978 2041.89461 -5807.46438 299.26550 DYNA PROP> 21.31547 -3738.82292 2100.52927 26.74685 656.72489 DYNA INTERN> 682.33450 953.73600 0.00000 369.93679 304.83447 DYNA EXTERN> -1811.13212 -3748.02119 0.00000 -2559.15283 0.00000 DYNA PRESS> 0.00000 -437.81659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233800 UPDECI: Nonbond update at step 233820 UPDECI: Nonbond update at step 233840 UPDECI: Nonbond update at step 233860 UPDECI: Nonbond update at step 233880 DYNA> 233900 467.80000 -3762.46315 2034.75133 -5797.21448 298.21857 DYNA PROP> 21.80026 -3745.84003 2096.23842 16.62312 2538.55098 DYNA INTERN> 698.41725 922.61564 0.00000 368.17434 304.63581 DYNA EXTERN> -1791.73532 -3735.89057 0.00000 -2563.43163 0.00000 DYNA PRESS> 0.00000 -1692.36732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 233900 UPDECI: Nonbond update at step 233920 UPDECI: Nonbond update at step 233940 UPDECI: Nonbond update at step 233960 UPDECI: Nonbond update at step 233980 DYNA> 234000 468.00000 -3766.95009 2063.72914 -5830.67923 302.46563 DYNA PROP> 20.98194 -3745.07946 2120.89542 21.87063 2627.54897 DYNA INTERN> 652.81089 947.55759 0.00000 393.85702 302.55933 DYNA EXTERN> -1830.54902 -3741.03828 0.00000 -2555.87676 0.00000 DYNA PRESS> 0.00000 -1751.69931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 468.00000 -3765.38504 2041.40900 -5806.79404 299.19433 AVER PROP> 21.30168 -3745.85666 2099.97889 19.52838 2154.39034 AVER INTERN> 668.93569 950.80109 0.00000 389.00413 303.05841 AVER EXTERN> -1841.22406 -3720.52186 0.00000 -2556.84744 0.00000 AVER PRESS> 0.00000 -1436.26022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 468.00000 1.30989 25.50137 26.29098 3.73755 FLUC PROP> 0.24558 0.49674 24.71837 1.32905 706.96742 FLUC INTERN> 19.76333 20.73220 0.00000 15.18087 10.76248 FLUC EXTERN> 22.15960 21.05996 0.00000 9.11123 0.00000 FLUC PRESS> 0.00000 471.31161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.96300929E-04 -3.96300929E-04 E AT STEP 0 : -3745.6583 -3745.6583 CORR. COEFFICIENT : -0.23030478 -0.23030478 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 234000 468.00000 -3766.95009 2063.72914 -5830.67923 302.46563 DYNA PROP> 20.98194 -3740.48430 2120.89542 26.46579 2627.54897 DYNA INTERN> 652.81089 947.55759 0.00000 393.85702 302.55933 DYNA EXTERN> -1830.54902 -3741.03828 0.00000 -2555.87676 0.00000 DYNA PRESS> 0.00000 -1751.69931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234000 UPDECI: Nonbond update at step 234020 UPDECI: Nonbond update at step 234040 UPDECI: Nonbond update at step 234060 UPDECI: Nonbond update at step 234080 DYNA> 234100 468.20000 -3765.24956 2026.91546 -5792.16501 297.07012 DYNA PROP> 21.41984 -3745.50480 2086.01722 19.74475 1639.53425 DYNA INTERN> 678.87562 947.72027 0.00000 382.09875 306.35412 DYNA EXTERN> -1773.75259 -3788.74426 0.00000 -2544.71693 0.00000 DYNA PRESS> 0.00000 -1093.02284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234100 UPDECI: Nonbond update at step 234120 UPDECI: Nonbond update at step 234140 UPDECI: Nonbond update at step 234160 UPDECI: Nonbond update at step 234180 DYNA> 234200 468.40000 -3764.17197 2030.46171 -5794.63367 297.58987 DYNA PROP> 21.74124 -3746.22020 2090.76218 17.95177 2636.18774 DYNA INTERN> 699.38218 914.00080 0.00000 393.09560 318.11339 DYNA EXTERN> -1820.96032 -3736.06795 0.00000 -2562.19738 0.00000 DYNA PRESS> 0.00000 -1757.45849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 234200 468.40000 -3764.17197 2030.46171 -5794.63367 297.58987 DYNA PROP> 21.74124 -3746.25020 2090.76218 17.92176 2636.18774 DYNA INTERN> 699.38218 914.00080 0.00000 393.09560 318.11339 DYNA EXTERN> -1820.96032 -3736.06795 0.00000 -2562.19738 0.00000 DYNA PRESS> 0.00000 -1757.45849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234200 UPDECI: Nonbond update at step 234220 UPDECI: Nonbond update at step 234240 UPDECI: Nonbond update at step 234260 UPDECI: Nonbond update at step 234280 DYNA> 234300 468.60000 -3767.17905 2050.15876 -5817.33781 300.47672 DYNA PROP> 20.96049 -3745.77692 2107.10002 21.40212 3194.03125 DYNA INTERN> 643.31592 984.38642 0.00000 379.54798 282.45520 DYNA EXTERN> -1860.28004 -3672.13411 0.00000 -2574.62917 0.00000 DYNA PRESS> 0.00000 -2129.35417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234300 UPDECI: Nonbond update at step 234320 UPDECI: Nonbond update at step 234340 UPDECI: Nonbond update at step 234360 UPDECI: Nonbond update at step 234380 DYNA> 234400 468.80000 -3764.63044 2072.51748 -5837.14792 303.75367 DYNA PROP> 21.20383 -3744.88721 2130.95095 19.74324 924.05622 DYNA INTERN> 675.92212 911.15362 0.00000 388.65046 316.83015 DYNA EXTERN> -1868.08630 -3720.03489 0.00000 -2541.58308 0.00000 DYNA PRESS> 0.00000 -616.03748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 234400 468.80000 -3764.63044 2072.51748 -5837.14792 303.75367 DYNA PROP> 21.20383 -3743.41208 2130.95095 21.21836 924.05622 DYNA INTERN> 675.92212 911.15362 0.00000 388.65046 316.83015 DYNA EXTERN> -1868.08630 -3720.03489 0.00000 -2541.58308 0.00000 DYNA PRESS> 0.00000 -616.03748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234400 UPDECI: Nonbond update at step 234420 UPDECI: Nonbond update at step 234440 UPDECI: Nonbond update at step 234460 UPDECI: Nonbond update at step 234480 DYNA> 234500 469.00000 -3763.39014 2020.13680 -5783.52694 296.07662 DYNA PROP> 21.37415 -3744.57869 2079.80365 18.81145 2307.85490 DYNA INTERN> 669.27965 972.10423 0.00000 400.21983 310.34549 DYNA EXTERN> -1875.03914 -3718.27983 0.00000 -2542.15716 0.00000 DYNA PRESS> 0.00000 -1538.56993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234500 UPDECI: Nonbond update at step 234520 UPDECI: Nonbond update at step 234540 UPDECI: Nonbond update at step 234560 UPDECI: Nonbond update at step 234580 DYNA> 234600 469.20000 -3763.92504 2069.19971 -5833.12475 303.26741 DYNA PROP> 21.06077 -3743.73589 2127.30984 20.18915 1008.21272 DYNA INTERN> 673.66577 921.81698 0.00000 399.64382 296.60902 DYNA EXTERN> -1844.69449 -3756.79206 0.00000 -2523.37379 0.00000 DYNA PRESS> 0.00000 -672.14181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 234600 469.20000 -3763.92504 2069.19971 -5833.12475 303.26741 DYNA PROP> 21.06077 -3746.92688 2127.30984 16.99816 1008.21272 DYNA INTERN> 673.66577 921.81698 0.00000 399.64382 296.60902 DYNA EXTERN> -1844.69449 -3756.79206 0.00000 -2523.37379 0.00000 DYNA PRESS> 0.00000 -672.14181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234600 UPDECI: Nonbond update at step 234620 UPDECI: Nonbond update at step 234640 UPDECI: Nonbond update at step 234660 UPDECI: Nonbond update at step 234680 DYNA> 234700 469.40000 -3764.44592 2057.46299 -5821.90891 301.54725 DYNA PROP> 21.18734 -3744.33626 2115.13454 20.10966 2626.74301 DYNA INTERN> 677.38980 917.50027 0.00000 408.95485 313.80860 DYNA EXTERN> -1875.71767 -3732.71232 0.00000 -2531.13244 0.00000 DYNA PRESS> 0.00000 -1751.16201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234700 UPDECI: Nonbond update at step 234720 UPDECI: Nonbond update at step 234740 UPDECI: Nonbond update at step 234760 UPDECI: Nonbond update at step 234780 DYNA> 234800 469.60000 -3764.68273 2038.93252 -5803.61525 298.83137 DYNA PROP> 21.08262 -3744.61419 2096.61272 20.06854 1834.11003 DYNA INTERN> 666.70230 933.48943 0.00000 411.17861 296.24063 DYNA EXTERN> -1850.55181 -3723.69546 0.00000 -2536.97895 0.00000 DYNA PRESS> 0.00000 -1222.74002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 234800 469.60000 -3764.68273 2038.93252 -5803.61525 298.83137 DYNA PROP> 21.08262 -3747.64344 2096.61272 17.03929 1834.11003 DYNA INTERN> 666.70230 933.48943 0.00000 411.17861 296.24063 DYNA EXTERN> -1850.55181 -3723.69546 0.00000 -2536.97895 0.00000 DYNA PRESS> 0.00000 -1222.74002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234800 UPDECI: Nonbond update at step 234820 UPDECI: Nonbond update at step 234840 UPDECI: Nonbond update at step 234860 UPDECI: Nonbond update at step 234880 DYNA> 234900 469.80000 -3763.28811 2050.13557 -5813.42369 300.47332 DYNA PROP> 21.18775 -3743.74305 2108.81290 19.54506 1256.01401 DYNA INTERN> 656.21372 972.55960 0.00000 390.85184 321.23456 DYNA EXTERN> -1865.66676 -3750.20238 0.00000 -2538.41428 0.00000 DYNA PRESS> 0.00000 -837.34268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 234900 UPDECI: Nonbond update at step 234920 UPDECI: Nonbond update at step 234940 UPDECI: Nonbond update at step 234960 UPDECI: Nonbond update at step 234980 DYNA> 235000 470.00000 -3764.53345 2060.16672 -5824.70016 301.94351 DYNA PROP> 21.07490 -3744.14502 2118.30688 20.38843 947.09814 DYNA INTERN> 645.58926 985.66448 0.00000 368.00413 298.81382 DYNA EXTERN> -1849.08937 -3725.15876 0.00000 -2548.52371 0.00000 DYNA PRESS> 0.00000 -631.39876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 470.00000 -3764.32681 2048.32772 -5812.65453 300.20836 AVER PROP> 21.29840 -3744.75666 2107.04912 19.57016 2027.04571 AVER INTERN> 672.07924 943.53790 0.00000 390.88783 300.86595 AVER EXTERN> -1844.13366 -3729.89624 0.00000 -2545.99555 0.00000 AVER PRESS> 0.00000 -1351.36381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 470.00000 1.34385 24.33475 24.94343 3.56657 FLUC PROP> 0.21898 0.84930 23.75875 1.10693 717.71941 FLUC INTERN> 16.67620 21.02774 0.00000 12.23371 11.65774 FLUC EXTERN> 28.20813 27.25979 0.00000 13.65085 0.00000 FLUC PRESS> 0.00000 478.47961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.36473532E-03 2.36473532E-03 E AT STEP 0 : -3745.9402 -3745.9402 CORR. COEFFICIENT : 0.80377071 0.80377071 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 235000 470.00000 -3764.53345 2060.16672 -5824.70016 301.94351 DYNA PROP> 21.07490 -3745.29216 2118.30688 19.24129 947.09814 DYNA INTERN> 645.58926 985.66448 0.00000 368.00413 298.81382 DYNA EXTERN> -1849.08937 -3725.15876 0.00000 -2548.52371 0.00000 DYNA PRESS> 0.00000 -631.39876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235000 UPDECI: Nonbond update at step 235020 UPDECI: Nonbond update at step 235040 UPDECI: Nonbond update at step 235060 UPDECI: Nonbond update at step 235080 DYNA> 235100 470.20000 -3764.69323 2072.08177 -5836.77500 303.68981 DYNA PROP> 21.12478 -3744.44076 2130.62586 20.25246 2599.45892 DYNA INTERN> 671.87309 932.21261 0.00000 350.46583 304.40299 DYNA EXTERN> -1833.81529 -3701.09100 0.00000 -2560.82322 0.00000 DYNA PRESS> 0.00000 -1732.97261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235100 UPDECI: Nonbond update at step 235120 UPDECI: Nonbond update at step 235140 UPDECI: Nonbond update at step 235160 UPDECI: Nonbond update at step 235180 DYNA> 235200 470.40000 -3763.11073 2038.53499 -5801.64572 298.77311 DYNA PROP> 21.20733 -3744.01759 2097.54090 19.09314 1474.22560 DYNA INTERN> 636.15049 963.42800 0.00000 382.16385 320.29974 DYNA EXTERN> -1819.99451 -3735.34379 0.00000 -2548.34949 0.00000 DYNA PRESS> 0.00000 -982.81707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 235200 470.40000 -3763.11073 2038.53499 -5801.64572 298.77311 DYNA PROP> 21.20733 -3745.58362 2097.54090 17.52711 1474.22560 DYNA INTERN> 636.15049 963.42800 0.00000 382.16385 320.29974 DYNA EXTERN> -1819.99451 -3735.34379 0.00000 -2548.34949 0.00000 DYNA PRESS> 0.00000 -982.81707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235200 UPDECI: Nonbond update at step 235220 UPDECI: Nonbond update at step 235240 UPDECI: Nonbond update at step 235260 UPDECI: Nonbond update at step 235280 DYNA> 235300 470.60000 -3763.36967 2067.26849 -5830.63816 302.98437 DYNA PROP> 21.15405 -3743.80297 2125.96894 19.56670 2542.01933 DYNA INTERN> 675.55264 916.71194 0.00000 389.42312 311.14793 DYNA EXTERN> -1833.40580 -3729.85128 0.00000 -2560.21670 0.00000 DYNA PRESS> 0.00000 -1694.67955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235300 UPDECI: Nonbond update at step 235320 UPDECI: Nonbond update at step 235340 UPDECI: Nonbond update at step 235360 UPDECI: Nonbond update at step 235380 DYNA> 235400 470.80000 -3763.74366 2008.70655 -5772.45021 294.40137 DYNA PROP> 21.23100 -3744.45338 2067.66987 19.29028 2350.59430 DYNA INTERN> 686.04690 955.64318 0.00000 377.55156 315.12257 DYNA EXTERN> -1824.07183 -3708.04882 0.00000 -2574.69377 0.00000 DYNA PRESS> 0.00000 -1567.06286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 235400 470.80000 -3763.74366 2008.70655 -5772.45021 294.40137 DYNA PROP> 21.23100 -3740.29334 2067.66987 23.45032 2350.59430 DYNA INTERN> 686.04690 955.64318 0.00000 377.55156 315.12257 DYNA EXTERN> -1824.07183 -3708.04882 0.00000 -2574.69377 0.00000 DYNA PRESS> 0.00000 -1567.06286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235400 UPDECI: Nonbond update at step 235420 UPDECI: Nonbond update at step 235440 UPDECI: Nonbond update at step 235460 UPDECI: Nonbond update at step 235480 DYNA> 235500 471.00000 -3764.51137 2038.81179 -5803.32316 298.81368 DYNA PROP> 21.22847 -3744.51340 2097.12560 19.99797 2718.03187 DYNA INTERN> 673.33608 949.18965 0.00000 388.51705 300.67897 DYNA EXTERN> -1830.99814 -3708.84075 0.00000 -2575.20602 0.00000 DYNA PRESS> 0.00000 -1812.02124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235500 UPDECI: Nonbond update at step 235520 UPDECI: Nonbond update at step 235540 UPDECI: Nonbond update at step 235560 UPDECI: Nonbond update at step 235580 DYNA> 235600 471.20000 -3763.28792 2021.47909 -5784.76701 296.27335 DYNA PROP> 21.26218 -3744.24460 2081.04384 19.04332 1749.02910 DYNA INTERN> 659.17254 966.61595 0.00000 395.03891 310.63956 DYNA EXTERN> -1819.98996 -3732.27148 0.00000 -2563.97253 0.00000 DYNA PRESS> 0.00000 -1166.01940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 235600 471.20000 -3763.28792 2021.47909 -5784.76701 296.27335 DYNA PROP> 21.26218 -3741.62450 2081.04384 21.66342 1749.02910 DYNA INTERN> 659.17254 966.61595 0.00000 395.03891 310.63956 DYNA EXTERN> -1819.98996 -3732.27148 0.00000 -2563.97253 0.00000 DYNA PRESS> 0.00000 -1166.01940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235600 UPDECI: Nonbond update at step 235620 UPDECI: Nonbond update at step 235640 UPDECI: Nonbond update at step 235660 UPDECI: Nonbond update at step 235680 DYNA> 235700 471.40000 -3762.26892 2066.88433 -5829.15325 302.92806 DYNA PROP> 21.38854 -3744.19047 2126.70663 18.07845 2489.49853 DYNA INTERN> 667.38671 954.19247 0.00000 371.78518 336.65440 DYNA EXTERN> -1833.17458 -3759.63531 0.00000 -2566.36212 0.00000 DYNA PRESS> 0.00000 -1659.66569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235700 UPDECI: Nonbond update at step 235720 UPDECI: Nonbond update at step 235740 UPDECI: Nonbond update at step 235760 UPDECI: Nonbond update at step 235780 DYNA> 235800 471.60000 -3763.48454 2064.84416 -5828.32870 302.62905 DYNA PROP> 21.20308 -3743.30614 2122.94214 20.17841 2418.03999 DYNA INTERN> 664.31224 932.80987 0.00000 385.72746 327.80586 DYNA EXTERN> -1829.51676 -3750.90193 0.00000 -2558.56546 0.00000 DYNA PRESS> 0.00000 -1612.02666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 235800 471.60000 -3763.48454 2064.84416 -5828.32870 302.62905 DYNA PROP> 21.20308 -3745.94029 2122.94214 17.54426 2418.03999 DYNA INTERN> 664.31224 932.80987 0.00000 385.72746 327.80586 DYNA EXTERN> -1829.51676 -3750.90193 0.00000 -2558.56546 0.00000 DYNA PRESS> 0.00000 -1612.02666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235800 UPDECI: Nonbond update at step 235820 UPDECI: Nonbond update at step 235840 UPDECI: Nonbond update at step 235860 UPDECI: Nonbond update at step 235880 DYNA> 235900 471.80000 -3764.43318 2053.73241 -5818.16558 301.00048 DYNA PROP> 20.95800 -3743.70831 2111.07776 20.72487 1498.78755 DYNA INTERN> 637.85922 952.52390 0.00000 379.70210 305.46453 DYNA EXTERN> -1783.25916 -3749.67687 0.00000 -2560.77930 0.00000 DYNA PRESS> 0.00000 -999.19170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 235900 UPDECI: Nonbond update at step 235920 UPDECI: Nonbond update at step 235940 UPDECI: Nonbond update at step 235960 UPDECI: Nonbond update at step 235980 DYNA> 236000 472.00000 -3762.69356 2009.62119 -5772.31475 294.53543 DYNA PROP> 21.49676 -3744.74584 2069.50544 17.94772 2002.83210 DYNA INTERN> 690.53005 958.06102 0.00000 393.53142 299.93786 DYNA EXTERN> -1828.93869 -3718.77660 0.00000 -2566.65980 0.00000 DYNA PRESS> 0.00000 -1335.22140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 472.00000 -3763.64271 2045.67676 -5809.31947 299.81983 AVER PROP> 21.28763 -3744.07693 2104.38305 19.56577 2181.83976 AVER INTERN> 671.50550 944.15387 0.00000 382.80527 306.63653 AVER EXTERN> -1824.12651 -3727.33322 0.00000 -2562.96091 0.00000 AVER PRESS> 0.00000 -1454.55984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 472.00000 1.08414 26.05341 26.62633 3.81846 FLUC PROP> 0.19919 0.40725 25.49026 1.09199 677.67378 FLUC INTERN> 17.16378 23.20153 0.00000 12.00411 12.36111 FLUC EXTERN> 17.45722 21.86555 0.00000 7.90308 0.00000 FLUC PRESS> 0.00000 451.78252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.75014490E-04 4.75014490E-04 E AT STEP 0 : -3744.3147 -3744.3147 CORR. COEFFICIENT : 0.33671163 0.33671163 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 236000 472.00000 -3762.69356 2009.62119 -5772.31475 294.53543 DYNA PROP> 21.49676 -3748.25571 2069.50544 14.43785 2002.83210 DYNA INTERN> 690.53005 958.06102 0.00000 393.53142 299.93786 DYNA EXTERN> -1828.93869 -3718.77660 0.00000 -2566.65980 0.00000 DYNA PRESS> 0.00000 -1335.22140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236000 UPDECI: Nonbond update at step 236020 UPDECI: Nonbond update at step 236040 UPDECI: Nonbond update at step 236060 UPDECI: Nonbond update at step 236080 DYNA> 236100 472.20000 -3763.51119 2049.46633 -5812.97751 300.37524 DYNA PROP> 21.40536 -3743.59233 2107.72549 19.91886 1587.94027 DYNA INTERN> 689.45946 926.55804 0.00000 396.14465 280.09689 DYNA EXTERN> -1842.10269 -3702.50170 0.00000 -2560.63217 0.00000 DYNA PRESS> 0.00000 -1058.62685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236100 UPDECI: Nonbond update at step 236120 UPDECI: Nonbond update at step 236140 UPDECI: Nonbond update at step 236160 UPDECI: Nonbond update at step 236180 DYNA> 236200 472.40000 -3763.16940 2064.17164 -5827.34104 302.53048 DYNA PROP> 21.23000 -3743.21440 2122.88923 19.95500 1085.08315 DYNA INTERN> 640.00810 934.52041 0.00000 375.99329 317.40383 DYNA EXTERN> -1814.62246 -3727.13823 0.00000 -2553.50598 0.00000 DYNA PRESS> 0.00000 -723.38877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 236200 472.40000 -3763.16940 2064.17164 -5827.34104 302.53048 DYNA PROP> 21.23000 -3741.73737 2122.88923 21.43203 1085.08315 DYNA INTERN> 640.00810 934.52041 0.00000 375.99329 317.40383 DYNA EXTERN> -1814.62246 -3727.13823 0.00000 -2553.50598 0.00000 DYNA PRESS> 0.00000 -723.38877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236200 UPDECI: Nonbond update at step 236220 UPDECI: Nonbond update at step 236240 UPDECI: Nonbond update at step 236260 UPDECI: Nonbond update at step 236280 DYNA> 236300 472.60000 -3763.57649 2074.52606 -5838.10255 304.04806 DYNA PROP> 21.13849 -3743.57052 2132.86609 20.00597 2913.21785 DYNA INTERN> 664.88125 938.59892 0.00000 377.36068 297.55897 DYNA EXTERN> -1852.02992 -3712.03676 0.00000 -2552.43570 0.00000 DYNA PRESS> 0.00000 -1942.14524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236300 UPDECI: Nonbond update at step 236320 UPDECI: Nonbond update at step 236340 UPDECI: Nonbond update at step 236360 UPDECI: Nonbond update at step 236380 DYNA> 236400 472.80000 -3764.44039 2054.35263 -5818.79303 301.09139 DYNA PROP> 20.77484 -3742.72471 2111.45308 21.71569 1351.04492 DYNA INTERN> 632.04212 944.28741 0.00000 362.04699 318.38612 DYNA EXTERN> -1833.82019 -3690.63195 0.00000 -2551.10352 0.00000 DYNA PRESS> 0.00000 -900.69661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 236400 472.80000 -3764.44039 2054.35263 -5818.79303 301.09139 DYNA PROP> 20.77484 -3745.55780 2111.45308 18.88260 1351.04492 DYNA INTERN> 632.04212 944.28741 0.00000 362.04699 318.38612 DYNA EXTERN> -1833.82019 -3690.63195 0.00000 -2551.10352 0.00000 DYNA PRESS> 0.00000 -900.69661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236400 UPDECI: Nonbond update at step 236420 UPDECI: Nonbond update at step 236440 UPDECI: Nonbond update at step 236460 UPDECI: Nonbond update at step 236480 DYNA> 236500 473.00000 -3763.49355 2026.47214 -5789.96569 297.00515 DYNA PROP> 21.11526 -3742.65002 2084.42643 20.84353 3071.35959 DYNA INTERN> 673.89089 937.40624 0.00000 372.51101 302.69179 DYNA EXTERN> -1853.10843 -3667.13482 0.00000 -2556.22238 0.00000 DYNA PRESS> 0.00000 -2047.57306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236500 UPDECI: Nonbond update at step 236520 UPDECI: Nonbond update at step 236540 UPDECI: Nonbond update at step 236560 UPDECI: Nonbond update at step 236580 DYNA> 236600 473.20000 -3761.51152 2081.34508 -5842.85660 305.04747 DYNA PROP> 21.24982 -3742.07139 2140.43529 19.44013 1589.83824 DYNA INTERN> 649.36393 927.42092 0.00000 391.69288 299.72506 DYNA EXTERN> -1840.97987 -3711.36921 0.00000 -2558.71030 0.00000 DYNA PRESS> 0.00000 -1059.89216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 236600 473.20000 -3761.51152 2081.34508 -5842.85660 305.04747 DYNA PROP> 21.24982 -3747.74549 2140.43529 13.76603 1589.83824 DYNA INTERN> 649.36393 927.42092 0.00000 391.69288 299.72506 DYNA EXTERN> -1840.97987 -3711.36921 0.00000 -2558.71030 0.00000 DYNA PRESS> 0.00000 -1059.89216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236600 UPDECI: Nonbond update at step 236620 UPDECI: Nonbond update at step 236640 UPDECI: Nonbond update at step 236660 UPDECI: Nonbond update at step 236680 DYNA> 236700 473.40000 -3762.08425 2041.86571 -5803.94996 299.26127 DYNA PROP> 21.07605 -3741.70365 2100.08592 20.38060 929.64011 DYNA INTERN> 642.31351 980.23297 0.00000 376.37005 300.21233 DYNA EXTERN> -1842.41137 -3705.26866 0.00000 -2555.39879 0.00000 DYNA PRESS> 0.00000 -619.76007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236700 UPDECI: Nonbond update at step 236720 UPDECI: Nonbond update at step 236740 UPDECI: Nonbond update at step 236760 UPDECI: Nonbond update at step 236780 DYNA> 236800 473.60000 -3762.70194 2053.47859 -5816.18053 300.96328 DYNA PROP> 21.32151 -3742.26478 2111.64172 20.43716 3503.95274 DYNA INTERN> 700.24393 873.78560 0.00000 387.18684 304.98150 DYNA EXTERN> -1841.60872 -3679.16135 0.00000 -2561.60833 0.00000 DYNA PRESS> 0.00000 -2335.96850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 236800 473.60000 -3762.70194 2053.47859 -5816.18053 300.96328 DYNA PROP> 21.32151 -3742.45330 2111.64172 20.24864 3503.95274 DYNA INTERN> 700.24393 873.78560 0.00000 387.18684 304.98150 DYNA EXTERN> -1841.60872 -3679.16135 0.00000 -2561.60833 0.00000 DYNA PRESS> 0.00000 -2335.96850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236800 UPDECI: Nonbond update at step 236820 UPDECI: Nonbond update at step 236840 UPDECI: Nonbond update at step 236860 UPDECI: Nonbond update at step 236880 DYNA> 236900 473.80000 -3762.40640 2045.14266 -5807.54906 299.74155 DYNA PROP> 21.17192 -3742.32862 2103.16394 20.07778 917.97479 DYNA INTERN> 662.72397 908.38304 0.00000 379.45362 304.62045 DYNA EXTERN> -1779.29302 -3719.83399 0.00000 -2563.60312 0.00000 DYNA PRESS> 0.00000 -611.98319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 236900 UPDECI: Nonbond update at step 236920 UPDECI: Nonbond update at step 236940 UPDECI: Nonbond update at step 236960 UPDECI: Nonbond update at step 236980 DYNA> 237000 474.00000 -3762.90494 2088.01348 -5850.91842 306.02481 DYNA PROP> 20.99673 -3741.71224 2145.15678 21.19270 3242.02056 DYNA INTERN> 671.33052 949.32037 0.00000 373.62355 288.40514 DYNA EXTERN> -1863.22122 -3695.48848 0.00000 -2574.88830 0.00000 DYNA PRESS> 0.00000 -2161.34704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 474.00000 -3762.33734 2036.97675 -5799.31410 298.54473 AVER PROP> 21.33339 -3742.72438 2095.80962 19.61296 2064.16105 AVER INTERN> 669.40028 943.76305 0.00000 385.01021 302.31210 AVER EXTERN> -1839.86207 -3700.12389 0.00000 -2559.81378 0.00000 AVER PRESS> 0.00000 -1376.10737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 474.00000 1.45617 26.42894 27.26196 3.87350 FLUC PROP> 0.24926 0.78264 25.70186 1.35149 798.73209 FLUC INTERN> 18.80169 23.16940 0.00000 14.53938 11.08355 FLUC EXTERN> 19.19901 20.41475 0.00000 7.16669 0.00000 FLUC PRESS> 0.00000 532.48806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.31165696E-03 2.31165696E-03 E AT STEP 0 : -3743.8814 -3743.8814 CORR. COEFFICIENT : 0.85265093 0.85265093 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 237000 474.00000 -3762.90494 2088.01348 -5850.91842 306.02481 DYNA PROP> 20.99673 -3746.32720 2145.15678 16.57774 3242.02056 DYNA INTERN> 671.33052 949.32037 0.00000 373.62355 288.40514 DYNA EXTERN> -1863.22122 -3695.48848 0.00000 -2574.88830 0.00000 DYNA PRESS> 0.00000 -2161.34704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237000 UPDECI: Nonbond update at step 237020 UPDECI: Nonbond update at step 237040 UPDECI: Nonbond update at step 237060 UPDECI: Nonbond update at step 237080 DYNA> 237100 474.20000 -3763.20062 2053.99956 -5817.20017 301.03964 DYNA PROP> 20.96284 -3741.80843 2110.48285 21.39218 2052.08021 DYNA INTERN> 662.67453 936.39091 0.00000 342.19036 321.75823 DYNA EXTERN> -1840.42564 -3680.10166 0.00000 -2559.68689 0.00000 DYNA PRESS> 0.00000 -1368.05347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237100 UPDECI: Nonbond update at step 237120 UPDECI: Nonbond update at step 237140 UPDECI: Nonbond update at step 237160 UPDECI: Nonbond update at step 237180 DYNA> 237200 474.40000 -3760.46081 2018.62601 -5779.08682 295.85520 DYNA PROP> 21.40759 -3741.33964 2077.70945 19.12117 2262.42199 DYNA INTERN> 659.02172 964.92492 0.00000 381.16622 301.86604 DYNA EXTERN> -1829.74967 -3712.61473 0.00000 -2543.70132 0.00000 DYNA PRESS> 0.00000 -1508.28133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 237200 474.40000 -3760.46081 2018.62601 -5779.08682 295.85520 DYNA PROP> 21.40759 -3734.52760 2077.70945 25.93321 2262.42199 DYNA INTERN> 659.02172 964.92492 0.00000 381.16622 301.86604 DYNA EXTERN> -1829.74967 -3712.61473 0.00000 -2543.70132 0.00000 DYNA PRESS> 0.00000 -1508.28133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237200 UPDECI: Nonbond update at step 237220 UPDECI: Nonbond update at step 237240 UPDECI: Nonbond update at step 237260 UPDECI: Nonbond update at step 237280 DYNA> 237300 474.60000 -3763.25645 2041.63044 -5804.88689 299.22679 DYNA PROP> 20.90231 -3741.87940 2097.98300 21.37704 1106.97655 DYNA INTERN> 648.57530 930.19828 0.00000 385.59473 296.76313 DYNA EXTERN> -1780.40915 -3743.42363 0.00000 -2542.18555 0.00000 DYNA PRESS> 0.00000 -737.98437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237300 UPDECI: Nonbond update at step 237320 UPDECI: Nonbond update at step 237340 UPDECI: Nonbond update at step 237360 UPDECI: Nonbond update at step 237380 DYNA> 237400 474.80000 -3761.56099 2023.74984 -5785.31082 296.60616 DYNA PROP> 21.34779 -3742.36381 2082.39073 19.19717 2554.42024 DYNA INTERN> 662.80780 929.25779 0.00000 407.37980 294.32721 DYNA EXTERN> -1829.96980 -3685.89616 0.00000 -2563.21745 0.00000 DYNA PRESS> 0.00000 -1702.94683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 237400 474.80000 -3761.56099 2023.74984 -5785.31082 296.60616 DYNA PROP> 21.34779 -3745.00000 2082.39073 16.56099 2554.42024 DYNA INTERN> 662.80780 929.25779 0.00000 407.37980 294.32721 DYNA EXTERN> -1829.96980 -3685.89616 0.00000 -2563.21745 0.00000 DYNA PRESS> 0.00000 -1702.94683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237400 UPDECI: Nonbond update at step 237420 UPDECI: Nonbond update at step 237440 UPDECI: Nonbond update at step 237460 UPDECI: Nonbond update at step 237480 DYNA> 237500 475.00000 -3761.07880 2009.23843 -5770.31724 294.47933 DYNA PROP> 21.37546 -3742.48125 2068.63044 18.59755 2247.79557 DYNA INTERN> 653.92310 945.98338 0.00000 402.92295 296.76178 DYNA EXTERN> -1836.85685 -3672.59561 0.00000 -2560.45598 0.00000 DYNA PRESS> 0.00000 -1498.53038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237500 UPDECI: Nonbond update at step 237520 UPDECI: Nonbond update at step 237540 UPDECI: Nonbond update at step 237560 UPDECI: Nonbond update at step 237580 DYNA> 237600 475.20000 -3762.63116 2086.47859 -5849.10976 305.79985 DYNA PROP> 21.03744 -3741.13161 2143.08800 21.49955 962.75134 DYNA INTERN> 668.79599 906.40634 0.00000 389.19625 275.13191 DYNA EXTERN> -1847.93329 -3689.92110 0.00000 -2550.78585 0.00000 DYNA PRESS> 0.00000 -641.83423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 237600 475.20000 -3762.63116 2086.47859 -5849.10976 305.79985 DYNA PROP> 21.03744 -3739.50168 2143.08800 23.12949 962.75134 DYNA INTERN> 668.79599 906.40634 0.00000 389.19625 275.13191 DYNA EXTERN> -1847.93329 -3689.92110 0.00000 -2550.78585 0.00000 DYNA PRESS> 0.00000 -641.83423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237600 UPDECI: Nonbond update at step 237620 UPDECI: Nonbond update at step 237640 UPDECI: Nonbond update at step 237660 UPDECI: Nonbond update at step 237680 DYNA> 237700 475.40000 -3761.17472 2040.09640 -5801.27112 299.00195 DYNA PROP> 21.16856 -3741.22577 2098.03293 19.94895 3543.37611 DYNA INTERN> 671.69221 959.33250 0.00000 370.36259 317.15666 DYNA EXTERN> -1868.57666 -3685.44188 0.00000 -2565.79654 0.00000 DYNA PRESS> 0.00000 -2362.25074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237700 UPDECI: Nonbond update at step 237720 UPDECI: Nonbond update at step 237740 UPDECI: Nonbond update at step 237760 UPDECI: Nonbond update at step 237780 DYNA> 237800 475.60000 -3760.93877 2034.51556 -5795.45433 298.18401 DYNA PROP> 21.03369 -3740.49532 2092.22261 20.44345 1516.27146 DYNA INTERN> 636.14664 990.53930 0.00000 398.28773 286.57338 DYNA EXTERN> -1843.49273 -3707.13506 0.00000 -2556.37359 0.00000 DYNA PRESS> 0.00000 -1010.84764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 237800 475.60000 -3760.93877 2034.51556 -5795.45433 298.18401 DYNA PROP> 21.03369 -3737.32560 2092.22261 23.61317 1516.27146 DYNA INTERN> 636.14664 990.53930 0.00000 398.28773 286.57338 DYNA EXTERN> -1843.49273 -3707.13506 0.00000 -2556.37359 0.00000 DYNA PRESS> 0.00000 -1010.84764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237800 UPDECI: Nonbond update at step 237820 UPDECI: Nonbond update at step 237840 UPDECI: Nonbond update at step 237860 UPDECI: Nonbond update at step 237880 DYNA> 237900 475.80000 -3761.49805 2094.95699 -5856.45504 307.04247 DYNA PROP> 20.78972 -3740.39244 2151.84671 21.10561 1887.60338 DYNA INTERN> 652.76654 939.37594 0.00000 370.65811 279.55444 DYNA EXTERN> -1873.03800 -3676.94837 0.00000 -2548.82370 0.00000 DYNA PRESS> 0.00000 -1258.40225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 237900 UPDECI: Nonbond update at step 237920 UPDECI: Nonbond update at step 237940 UPDECI: Nonbond update at step 237960 UPDECI: Nonbond update at step 237980 DYNA> 238000 476.00000 -3759.62158 2045.66417 -5805.28575 299.81798 DYNA PROP> 21.35925 -3741.39773 2105.08997 18.22385 2472.13218 DYNA INTERN> 672.08684 926.85559 0.00000 393.57665 291.47653 DYNA EXTERN> -1853.42260 -3676.89683 0.00000 -2558.96193 0.00000 DYNA PRESS> 0.00000 -1648.08812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 476.00000 -3760.87420 2039.49721 -5800.37141 298.91414 AVER PROP> 21.24814 -3741.40138 2097.92496 19.47282 2095.28607 AVER INTERN> 666.79648 944.98907 0.00000 384.80281 299.64919 AVER EXTERN> -1841.08162 -3698.30267 0.00000 -2557.22468 0.00000 AVER PRESS> 0.00000 -1396.85738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 476.00000 1.39588 24.28664 24.95676 3.55951 FLUC PROP> 0.22809 0.78678 23.56506 1.26209 724.07659 FLUC INTERN> 17.75207 20.19826 0.00000 14.05237 12.47123 FLUC EXTERN> 20.56581 19.50988 0.00000 7.60624 0.00000 FLUC PRESS> 0.00000 482.71773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80717681E-03 1.80717681E-03 E AT STEP 0 : -3742.3059 -3742.3059 CORR. COEFFICIENT : 0.66306727 0.66306727 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 238000 476.00000 -3759.62158 2045.66417 -5805.28575 299.81798 DYNA PROP> 21.35925 -3745.99385 2105.08997 13.62772 2472.13218 DYNA INTERN> 672.08684 926.85559 0.00000 393.57665 291.47653 DYNA EXTERN> -1853.42260 -3676.89683 0.00000 -2558.96193 0.00000 DYNA PRESS> 0.00000 -1648.08812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238000 UPDECI: Nonbond update at step 238020 UPDECI: Nonbond update at step 238040 UPDECI: Nonbond update at step 238060 UPDECI: Nonbond update at step 238080 DYNA> 238100 476.20000 -3761.97041 2018.81635 -5780.78677 295.88309 DYNA PROP> 21.04180 -3741.73654 2077.11747 20.23387 848.21474 DYNA INTERN> 653.86217 958.22187 0.00000 390.26251 312.39541 DYNA EXTERN> -1815.01552 -3722.43871 0.00000 -2558.07450 0.00000 DYNA PRESS> 0.00000 -565.47650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238100 UPDECI: Nonbond update at step 238120 UPDECI: Nonbond update at step 238140 UPDECI: Nonbond update at step 238160 UPDECI: Nonbond update at step 238180 DYNA> 238200 476.40000 -3760.77020 2002.39823 -5763.16843 293.47681 DYNA PROP> 21.53025 -3742.62829 2062.55250 18.14191 2709.84830 DYNA INTERN> 691.28268 980.50163 0.00000 382.10018 290.76024 DYNA EXTERN> -1826.82259 -3709.92375 0.00000 -2571.06683 0.00000 DYNA PRESS> 0.00000 -1806.56553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 238200 476.40000 -3760.77020 2002.39823 -5763.16843 293.47681 DYNA PROP> 21.53025 -3742.95709 2062.55250 17.81311 2709.84830 DYNA INTERN> 691.28268 980.50163 0.00000 382.10018 290.76024 DYNA EXTERN> -1826.82259 -3709.92375 0.00000 -2571.06683 0.00000 DYNA PRESS> 0.00000 -1806.56553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238200 UPDECI: Nonbond update at step 238220 UPDECI: Nonbond update at step 238240 UPDECI: Nonbond update at step 238260 UPDECI: Nonbond update at step 238280 DYNA> 238300 476.60000 -3761.35761 2063.20284 -5824.56046 302.38850 DYNA PROP> 21.04848 -3741.70290 2121.50620 19.65472 3270.86839 DYNA INTERN> 672.70248 955.87022 0.00000 409.01340 258.73732 DYNA EXTERN> -1862.33541 -3686.07940 0.00000 -2572.46907 0.00000 DYNA PRESS> 0.00000 -2180.57892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238300 UPDECI: Nonbond update at step 238320 UPDECI: Nonbond update at step 238340 UPDECI: Nonbond update at step 238360 UPDECI: Nonbond update at step 238380 DYNA> 238400 476.80000 -3759.84590 2038.68570 -5798.53160 298.79520 DYNA PROP> 21.60126 -3741.22044 2098.27776 18.62546 1253.89195 DYNA INTERN> 704.24078 920.17193 0.00000 379.60022 297.66097 DYNA EXTERN> -1815.01902 -3725.49044 0.00000 -2559.69604 0.00000 DYNA PRESS> 0.00000 -835.92796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 238400 476.80000 -3759.84590 2038.68570 -5798.53160 298.79520 DYNA PROP> 21.60126 -3744.05703 2098.27776 15.78887 1253.89195 DYNA INTERN> 704.24078 920.17193 0.00000 379.60022 297.66097 DYNA EXTERN> -1815.01902 -3725.49044 0.00000 -2559.69604 0.00000 DYNA PRESS> 0.00000 -835.92796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238400 UPDECI: Nonbond update at step 238420 UPDECI: Nonbond update at step 238440 UPDECI: Nonbond update at step 238460 UPDECI: Nonbond update at step 238480 DYNA> 238500 477.00000 -3761.65499 2062.61401 -5824.26900 302.30219 DYNA PROP> 21.25154 -3741.09491 2120.35546 20.56009 2428.22831 DYNA INTERN> 675.65611 922.13582 0.00000 380.83989 283.55790 DYNA EXTERN> -1833.87576 -3696.92501 0.00000 -2555.65795 0.00000 DYNA PRESS> 0.00000 -1618.81887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238500 UPDECI: Nonbond update at step 238520 UPDECI: Nonbond update at step 238540 UPDECI: Nonbond update at step 238560 UPDECI: Nonbond update at step 238580 DYNA> 238600 477.20000 -3762.07793 2066.51460 -5828.59253 302.87388 DYNA PROP> 20.87684 -3741.34552 2123.50919 20.73240 809.13852 DYNA INTERN> 628.11466 975.00148 0.00000 365.53211 299.70096 DYNA EXTERN> -1798.27409 -3746.97036 0.00000 -2551.69729 0.00000 DYNA PRESS> 0.00000 -539.42568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 238600 477.20000 -3762.07793 2066.51460 -5828.59253 302.87388 DYNA PROP> 20.87684 -3740.32769 2123.50919 21.75024 809.13852 DYNA INTERN> 628.11466 975.00148 0.00000 365.53211 299.70096 DYNA EXTERN> -1798.27409 -3746.97036 0.00000 -2551.69729 0.00000 DYNA PRESS> 0.00000 -539.42568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238600 UPDECI: Nonbond update at step 238620 UPDECI: Nonbond update at step 238640 UPDECI: Nonbond update at step 238660 UPDECI: Nonbond update at step 238680 DYNA> 238700 477.40000 -3761.52399 2030.27225 -5791.79624 297.56210 DYNA PROP> 21.16185 -3741.65663 2088.34771 19.86736 2061.30931 DYNA INTERN> 659.36713 957.30335 0.00000 382.89018 314.86045 DYNA EXTERN> -1840.23389 -3700.11637 0.00000 -2565.86708 0.00000 DYNA PRESS> 0.00000 -1374.20621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238700 UPDECI: Nonbond update at step 238720 UPDECI: Nonbond update at step 238740 UPDECI: Nonbond update at step 238760 UPDECI: Nonbond update at step 238780 DYNA> 238800 477.60000 -3762.16187 2040.02685 -5802.18872 298.99176 DYNA PROP> 21.10915 -3741.59867 2098.07354 20.56320 2181.80629 DYNA INTERN> 653.61355 943.37484 0.00000 383.86039 323.19426 DYNA EXTERN> -1821.52422 -3718.18560 0.00000 -2566.52194 0.00000 DYNA PRESS> 0.00000 -1454.53753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 238800 477.60000 -3762.16187 2040.02685 -5802.18872 298.99176 DYNA PROP> 21.10915 -3747.53930 2098.07354 14.62257 2181.80629 DYNA INTERN> 653.61355 943.37484 0.00000 383.86039 323.19426 DYNA EXTERN> -1821.52422 -3718.18560 0.00000 -2566.52194 0.00000 DYNA PRESS> 0.00000 -1454.53753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238800 UPDECI: Nonbond update at step 238820 UPDECI: Nonbond update at step 238840 UPDECI: Nonbond update at step 238860 UPDECI: Nonbond update at step 238880 DYNA> 238900 477.80000 -3761.88759 2060.75662 -5822.64421 302.02997 DYNA PROP> 21.17663 -3741.56069 2119.09484 20.32690 2883.26387 DYNA INTERN> 652.60887 964.88682 0.00000 377.40658 302.31610 DYNA EXTERN> -1861.93239 -3697.59573 0.00000 -2560.33446 0.00000 DYNA PRESS> 0.00000 -1922.17592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 238900 UPDECI: Nonbond update at step 238920 UPDECI: Nonbond update at step 238940 UPDECI: Nonbond update at step 238960 UPDECI: Nonbond update at step 238980 DYNA> 239000 478.00000 -3760.00572 2045.33233 -5805.33805 299.76934 DYNA PROP> 21.54108 -3741.24207 2105.11662 18.76365 1433.72894 DYNA INTERN> 689.73501 913.81688 0.00000 377.65789 309.42241 DYNA EXTERN> -1790.19613 -3760.55021 0.00000 -2545.22390 0.00000 DYNA PRESS> 0.00000 -955.81929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 478.00000 -3761.11828 2038.30154 -5799.41982 298.73889 AVER PROP> 21.27746 -3741.56404 2096.96239 19.55424 2128.00225 AVER INTERN> 668.02778 950.68210 0.00000 382.47544 300.36893 AVER EXTERN> -1826.59132 -3713.75711 0.00000 -2560.62564 0.00000 AVER PRESS> 0.00000 -1418.66817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 478.00000 1.32639 24.80116 25.58371 3.63492 FLUC PROP> 0.25491 0.46756 24.00846 1.36130 731.80486 FLUC INTERN> 18.46209 21.69397 0.00000 10.53470 13.39472 FLUC EXTERN> 18.49976 18.46943 0.00000 6.59674 0.00000 FLUC PRESS> 0.00000 487.86990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.06306899E-04 7.06306899E-04 E AT STEP 0 : -3741.9175 -3741.9175 CORR. COEFFICIENT : 0.43607575 0.43607575 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 239000 478.00000 -3760.00572 2045.33233 -5805.33805 299.76934 DYNA PROP> 21.54108 -3744.41918 2105.11662 15.58654 1433.72894 DYNA INTERN> 689.73501 913.81688 0.00000 377.65789 309.42241 DYNA EXTERN> -1790.19613 -3760.55021 0.00000 -2545.22390 0.00000 DYNA PRESS> 0.00000 -955.81929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239000 UPDECI: Nonbond update at step 239020 UPDECI: Nonbond update at step 239040 UPDECI: Nonbond update at step 239060 UPDECI: Nonbond update at step 239080 DYNA> 239100 478.20000 -3761.52694 2060.97263 -5822.49957 302.06163 DYNA PROP> 21.11968 -3740.82097 2118.94760 20.70598 2548.37214 DYNA INTERN> 673.72418 932.15369 0.00000 392.35212 277.20579 DYNA EXTERN> -1829.13874 -3708.76596 0.00000 -2560.03066 0.00000 DYNA PRESS> 0.00000 -1698.91476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239100 UPDECI: Nonbond update at step 239120 UPDECI: Nonbond update at step 239140 UPDECI: Nonbond update at step 239160 UPDECI: Nonbond update at step 239180 DYNA> 239200 478.40000 -3758.00730 2023.04597 -5781.05327 296.50300 DYNA PROP> 21.63643 -3740.14023 2083.71491 17.86708 2572.17263 DYNA INTERN> 693.53347 933.14599 0.00000 393.68429 308.44231 DYNA EXTERN> -1836.04611 -3719.10159 0.00000 -2554.71164 0.00000 DYNA PRESS> 0.00000 -1714.78175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 239200 478.40000 -3758.00730 2023.04597 -5781.05327 296.50300 DYNA PROP> 21.63643 -3735.73814 2083.71491 22.26916 2572.17263 DYNA INTERN> 693.53347 933.14599 0.00000 393.68429 308.44231 DYNA EXTERN> -1836.04611 -3719.10159 0.00000 -2554.71164 0.00000 DYNA PRESS> 0.00000 -1714.78175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239200 UPDECI: Nonbond update at step 239220 UPDECI: Nonbond update at step 239240 UPDECI: Nonbond update at step 239260 UPDECI: Nonbond update at step 239280 DYNA> 239300 478.60000 -3760.02995 2051.21583 -5811.24578 300.63165 DYNA PROP> 21.23058 -3739.90685 2109.37400 20.12310 1151.73862 DYNA INTERN> 665.86384 940.61497 0.00000 376.18161 326.65767 DYNA EXTERN> -1824.01161 -3747.67136 0.00000 -2548.88090 0.00000 DYNA PRESS> 0.00000 -767.82575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239300 UPDECI: Nonbond update at step 239320 UPDECI: Nonbond update at step 239340 UPDECI: Nonbond update at step 239360 UPDECI: Nonbond update at step 239380 DYNA> 239400 478.80000 -3758.24815 2077.39137 -5835.63952 304.46800 DYNA PROP> 21.58844 -3739.07929 2136.56566 19.16886 1622.25826 DYNA INTERN> 675.83177 904.52382 0.00000 369.08748 308.27037 DYNA EXTERN> -1830.01932 -3721.14370 0.00000 -2542.18994 0.00000 DYNA PRESS> 0.00000 -1081.50550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 239400 478.80000 -3758.24815 2077.39137 -5835.63952 304.46800 DYNA PROP> 21.58844 -3736.50899 2136.56566 21.73916 1622.25826 DYNA INTERN> 675.83177 904.52382 0.00000 369.08748 308.27037 DYNA EXTERN> -1830.01932 -3721.14370 0.00000 -2542.18994 0.00000 DYNA PRESS> 0.00000 -1081.50550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239400 UPDECI: Nonbond update at step 239420 UPDECI: Nonbond update at step 239440 UPDECI: Nonbond update at step 239460 UPDECI: Nonbond update at step 239480 DYNA> 239500 479.00000 -3756.50930 2025.86695 -5782.37625 296.91645 DYNA PROP> 21.55700 -3739.58537 2086.73750 16.92392 2302.38760 DYNA INTERN> 685.39618 985.96443 0.00000 373.61779 312.97263 DYNA EXTERN> -1863.25623 -3745.13357 0.00000 -2531.93746 0.00000 DYNA PRESS> 0.00000 -1534.92507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239500 UPDECI: Nonbond update at step 239520 UPDECI: Nonbond update at step 239540 UPDECI: Nonbond update at step 239560 UPDECI: Nonbond update at step 239580 DYNA> 239600 479.20000 -3757.70111 2055.70194 -5813.40305 301.28914 DYNA PROP> 21.36922 -3739.46302 2114.76962 18.23809 1987.73413 DYNA INTERN> 670.61106 905.71535 0.00000 391.69278 327.40763 DYNA EXTERN> -1848.61714 -3717.92456 0.00000 -2542.28818 0.00000 DYNA PRESS> 0.00000 -1325.15608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 239600 479.20000 -3757.70111 2055.70194 -5813.40305 301.28914 DYNA PROP> 21.36922 -3743.45343 2114.76962 14.24768 1987.73413 DYNA INTERN> 670.61106 905.71535 0.00000 391.69278 327.40763 DYNA EXTERN> -1848.61714 -3717.92456 0.00000 -2542.28818 0.00000 DYNA PRESS> 0.00000 -1325.15608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239600 UPDECI: Nonbond update at step 239620 UPDECI: Nonbond update at step 239640 UPDECI: Nonbond update at step 239660 UPDECI: Nonbond update at step 239680 DYNA> 239700 479.40000 -3759.56637 2035.01627 -5794.58264 298.25740 DYNA PROP> 21.15041 -3739.04146 2092.49655 20.52491 967.36871 DYNA INTERN> 665.19430 935.50045 0.00000 388.87909 301.87620 DYNA EXTERN> -1813.48515 -3739.78436 0.00000 -2532.76317 0.00000 DYNA PRESS> 0.00000 -644.91247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239700 UPDECI: Nonbond update at step 239720 UPDECI: Nonbond update at step 239740 UPDECI: Nonbond update at step 239760 UPDECI: Nonbond update at step 239780 DYNA> 239800 479.60000 -3757.34640 2047.07384 -5804.42024 300.02459 DYNA PROP> 21.48620 -3739.15353 2106.56558 18.19287 2034.43443 DYNA INTERN> 683.36588 979.69854 0.00000 385.74454 299.51988 DYNA EXTERN> -1856.47631 -3766.20728 0.00000 -2530.06550 0.00000 DYNA PRESS> 0.00000 -1356.28962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 239800 479.60000 -3757.34640 2047.07384 -5804.42024 300.02459 DYNA PROP> 21.48620 -3739.92365 2106.56558 17.42275 2034.43443 DYNA INTERN> 683.36588 979.69854 0.00000 385.74454 299.51988 DYNA EXTERN> -1856.47631 -3766.20728 0.00000 -2530.06550 0.00000 DYNA PRESS> 0.00000 -1356.28962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239800 UPDECI: Nonbond update at step 239820 UPDECI: Nonbond update at step 239840 UPDECI: Nonbond update at step 239860 UPDECI: Nonbond update at step 239880 DYNA> 239900 479.80000 -3756.36865 2003.37321 -5759.74186 293.61971 DYNA PROP> 21.59747 -3738.75140 2063.86425 17.61725 1803.68360 DYNA INTERN> 703.47042 954.39657 0.00000 399.68066 298.95863 DYNA EXTERN> -1829.99264 -3766.34224 0.00000 -2519.91324 0.00000 DYNA PRESS> 0.00000 -1202.45573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 239900 UPDECI: Nonbond update at step 239920 UPDECI: Nonbond update at step 239940 UPDECI: Nonbond update at step 239960 UPDECI: Nonbond update at step 239980 DYNA> 240000 480.00000 -3758.00213 2057.05738 -5815.05951 301.48780 DYNA PROP> 21.27110 -3738.72776 2115.43470 19.27436 2319.71374 DYNA INTERN> 654.18533 985.94190 0.00000 373.35126 309.93121 DYNA EXTERN> -1859.90608 -3743.73619 0.00000 -2534.82692 0.00000 DYNA PRESS> 0.00000 -1546.47583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 480.00000 -3759.02518 2050.78401 -5809.80919 300.56836 AVER PROP> 21.29113 -3739.48207 2109.41002 19.54311 2072.68270 AVER INTERN> 671.42411 948.64493 0.00000 381.57520 308.96379 AVER EXTERN> -1839.25323 -3739.38046 0.00000 -2541.78353 0.00000 AVER PRESS> 0.00000 -1381.78847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 480.00000 1.42692 25.59522 26.16324 3.75130 FLUC PROP> 0.22708 0.80741 24.90727 1.23670 771.28168 FLUC INTERN> 17.70828 21.94965 0.00000 12.50564 13.14334 FLUC EXTERN> 20.35533 23.27237 0.00000 12.12293 0.00000 FLUC PRESS> 0.00000 514.18779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.50165716E-03 2.50165716E-03 E AT STEP 0 : -3740.7342 -3740.7342 CORR. COEFFICIENT : 0.89442596 0.89442596 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 240000 480.00000 -3758.00213 2057.05738 -5815.05951 301.48780 DYNA PROP> 21.27110 -3738.96856 2115.43470 19.03357 2319.71374 DYNA INTERN> 654.18533 985.94190 0.00000 373.35126 309.93121 DYNA EXTERN> -1859.90608 -3743.73619 0.00000 -2534.82692 0.00000 DYNA PRESS> 0.00000 -1546.47583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240000 UPDECI: Nonbond update at step 240020 UPDECI: Nonbond update at step 240040 UPDECI: Nonbond update at step 240060 UPDECI: Nonbond update at step 240080 DYNA> 240100 480.20000 -3758.72373 2068.75845 -5827.48218 303.20274 DYNA PROP> 20.97931 -3738.17907 2126.14776 20.54466 2163.01054 DYNA INTERN> 631.07477 969.02517 0.00000 383.29890 308.94404 DYNA EXTERN> -1857.69639 -3735.04288 0.00000 -2527.08579 0.00000 DYNA PRESS> 0.00000 -1442.00703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240100 UPDECI: Nonbond update at step 240120 UPDECI: Nonbond update at step 240140 UPDECI: Nonbond update at step 240160 UPDECI: Nonbond update at step 240180 DYNA> 240200 480.40000 -3757.03914 2081.86570 -5838.90484 305.12377 DYNA PROP> 21.39357 -3737.35694 2140.75814 19.68220 2948.98907 DYNA INTERN> 667.18670 941.72909 0.00000 381.21220 313.08780 DYNA EXTERN> -1865.39620 -3741.50715 0.00000 -2535.21728 0.00000 DYNA PRESS> 0.00000 -1965.99271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 240200 480.40000 -3757.03914 2081.86570 -5838.90484 305.12377 DYNA PROP> 21.39357 -3739.28205 2140.75814 17.75709 2948.98907 DYNA INTERN> 667.18670 941.72909 0.00000 381.21220 313.08780 DYNA EXTERN> -1865.39620 -3741.50715 0.00000 -2535.21728 0.00000 DYNA PRESS> 0.00000 -1965.99271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240200 UPDECI: Nonbond update at step 240220 UPDECI: Nonbond update at step 240240 UPDECI: Nonbond update at step 240260 UPDECI: Nonbond update at step 240280 DYNA> 240300 480.60000 -3757.16629 2020.01029 -5777.17658 296.05808 DYNA PROP> 21.25628 -3738.33920 2079.14841 18.82709 2185.65209 DYNA INTERN> 646.98220 991.97396 0.00000 377.66460 299.18415 DYNA EXTERN> -1832.62730 -3702.52197 0.00000 -2557.83223 0.00000 DYNA PRESS> 0.00000 -1457.10139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240300 UPDECI: Nonbond update at step 240320 UPDECI: Nonbond update at step 240340 UPDECI: Nonbond update at step 240360 UPDECI: Nonbond update at step 240380 DYNA> 240400 480.80000 -3758.67290 2072.55037 -5831.22328 303.75849 DYNA PROP> 21.16850 -3738.56567 2131.07484 20.10723 2550.32852 DYNA INTERN> 686.99286 914.99099 0.00000 387.59951 295.00017 DYNA EXTERN> -1844.92610 -3697.91743 0.00000 -2572.96329 0.00000 DYNA PRESS> 0.00000 -1700.21901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 240400 480.80000 -3758.67290 2072.55037 -5831.22328 303.75849 DYNA PROP> 21.16850 -3736.65826 2131.07484 22.01465 2550.32852 DYNA INTERN> 686.99286 914.99099 0.00000 387.59951 295.00017 DYNA EXTERN> -1844.92610 -3697.91743 0.00000 -2572.96329 0.00000 DYNA PRESS> 0.00000 -1700.21901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240400 UPDECI: Nonbond update at step 240420 UPDECI: Nonbond update at step 240440 UPDECI: Nonbond update at step 240460 UPDECI: Nonbond update at step 240480 DYNA> 240500 481.00000 -3759.66290 2027.44507 -5787.10797 297.14774 DYNA PROP> 21.22736 -3739.33165 2085.95382 20.33125 1497.59162 DYNA INTERN> 664.67795 935.49245 0.00000 388.96642 303.97961 DYNA EXTERN> -1817.16336 -3678.50714 0.00000 -2584.55390 0.00000 DYNA PRESS> 0.00000 -998.39442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240500 UPDECI: Nonbond update at step 240520 UPDECI: Nonbond update at step 240540 UPDECI: Nonbond update at step 240560 UPDECI: Nonbond update at step 240580 DYNA> 240600 481.20000 -3760.15451 2014.37936 -5774.53387 295.23280 DYNA PROP> 21.34598 -3739.81655 2072.70834 20.33796 3565.87963 DYNA INTERN> 687.73432 950.09386 0.00000 403.33041 301.63432 DYNA EXTERN> -1824.20762 -3716.95619 0.00000 -2576.16298 0.00000 DYNA PRESS> 0.00000 -2377.25309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 240600 481.20000 -3760.15451 2014.37936 -5774.53387 295.23280 DYNA PROP> 21.34598 -3738.96410 2072.70834 21.19041 3565.87963 DYNA INTERN> 687.73432 950.09386 0.00000 403.33041 301.63432 DYNA EXTERN> -1824.20762 -3716.95619 0.00000 -2576.16298 0.00000 DYNA PRESS> 0.00000 -2377.25309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240600 UPDECI: Nonbond update at step 240620 UPDECI: Nonbond update at step 240640 UPDECI: Nonbond update at step 240660 UPDECI: Nonbond update at step 240680 DYNA> 240700 481.40000 -3758.71861 2039.41871 -5798.13732 298.90263 DYNA PROP> 21.38952 -3738.85464 2098.17163 19.86397 3004.60523 DYNA INTERN> 721.09219 954.44755 0.00000 376.90681 273.93548 DYNA EXTERN> -1815.76772 -3737.46417 0.00000 -2571.28745 0.00000 DYNA PRESS> 0.00000 -2003.07015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240700 UPDECI: Nonbond update at step 240720 UPDECI: Nonbond update at step 240740 UPDECI: Nonbond update at step 240760 UPDECI: Nonbond update at step 240780 DYNA> 240800 481.60000 -3755.76580 2019.66560 -5775.43140 296.00756 DYNA PROP> 21.44942 -3738.21409 2080.57962 17.55171 1607.22455 DYNA INTERN> 669.80361 981.60617 0.00000 364.44670 298.94211 DYNA EXTERN> -1828.52508 -3700.82971 0.00000 -2560.87520 0.00000 DYNA PRESS> 0.00000 -1071.48304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 240800 481.60000 -3755.76580 2019.66560 -5775.43140 296.00756 DYNA PROP> 21.44942 -3733.70491 2080.57962 22.06090 1607.22455 DYNA INTERN> 669.80361 981.60617 0.00000 364.44670 298.94211 DYNA EXTERN> -1828.52508 -3700.82971 0.00000 -2560.87520 0.00000 DYNA PRESS> 0.00000 -1071.48304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240800 UPDECI: Nonbond update at step 240820 UPDECI: Nonbond update at step 240840 UPDECI: Nonbond update at step 240860 UPDECI: Nonbond update at step 240880 DYNA> 240900 481.80000 -3758.09212 2089.11585 -5847.20797 306.18638 DYNA PROP> 21.28244 -3737.91835 2147.73672 20.17377 1288.54780 DYNA INTERN> 672.62284 944.08458 0.00000 383.75748 284.50244 DYNA EXTERN> -1821.84552 -3751.28228 0.00000 -2559.04750 0.00000 DYNA PRESS> 0.00000 -859.03187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240900 UPDECI: Nonbond update at step 240920 UPDECI: Nonbond update at step 240940 UPDECI: Nonbond update at step 240960 UPDECI: Nonbond update at step 240980 DYNA> 241000 482.00000 -3756.25222 2033.84791 -5790.10013 298.08616 DYNA PROP> 21.41871 -3737.08992 2093.32478 19.16230 1774.11319 DYNA INTERN> 684.39149 960.59961 0.00000 395.75729 287.23289 DYNA EXTERN> -1860.91345 -3711.80837 0.00000 -2545.35958 0.00000 DYNA PRESS> 0.00000 -1182.74213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 482.00000 -3757.97567 2042.80687 -5800.78254 299.39921 AVER PROP> 21.26914 -3738.35685 2101.66917 19.61882 2194.33824 AVER INTERN> 671.69696 952.48908 0.00000 383.23189 302.70658 AVER EXTERN> -1831.35593 -3721.70412 0.00000 -2557.84700 0.00000 AVER PRESS> 0.00000 -1462.89216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 482.00000 1.29561 25.01278 25.38480 3.66594 FLUC PROP> 0.21043 0.78558 24.36355 1.11283 634.91428 FLUC INTERN> 18.75286 21.42129 0.00000 12.48315 13.24648 FLUC EXTERN> 21.68413 16.75270 0.00000 18.38483 0.00000 FLUC PRESS> 0.00000 423.27619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.16325367E-04 -2.16325367E-04 E AT STEP 0 : -3738.2486 -3738.2486 CORR. COEFFICIENT : -7.94920635E-02 -7.94920635E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 241000 482.00000 -3756.25222 2033.84791 -5790.10013 298.08616 DYNA PROP> 21.41871 -3739.85481 2093.32478 16.39740 1774.11319 DYNA INTERN> 684.39149 960.59961 0.00000 395.75729 287.23289 DYNA EXTERN> -1860.91345 -3711.80837 0.00000 -2545.35958 0.00000 DYNA PRESS> 0.00000 -1182.74213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241000 UPDECI: Nonbond update at step 241020 UPDECI: Nonbond update at step 241040 UPDECI: Nonbond update at step 241060 UPDECI: Nonbond update at step 241080 DYNA> 241100 482.20000 -3754.65531 2042.02345 -5796.67876 299.28439 DYNA PROP> 21.43565 -3735.44291 2101.58686 19.21240 2641.02991 DYNA INTERN> 699.92205 943.31452 0.00000 414.59859 270.01233 DYNA EXTERN> -1866.75331 -3728.67601 0.00000 -2529.09694 0.00000 DYNA PRESS> 0.00000 -1760.68661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241100 UPDECI: Nonbond update at step 241120 UPDECI: Nonbond update at step 241140 UPDECI: Nonbond update at step 241160 UPDECI: Nonbond update at step 241180 DYNA> 241200 482.40000 -3754.59410 2080.39087 -5834.98497 304.90762 DYNA PROP> 21.39861 -3734.88764 2139.29982 19.70646 1903.10204 DYNA INTERN> 673.97841 955.64896 0.00000 363.56203 288.79633 DYNA EXTERN> -1879.08932 -3716.14518 0.00000 -2521.73620 0.00000 DYNA PRESS> 0.00000 -1268.73469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 241200 482.40000 -3754.59410 2080.39087 -5834.98497 304.90762 DYNA PROP> 21.39861 -3730.86377 2139.29982 23.73032 1903.10204 DYNA INTERN> 673.97841 955.64896 0.00000 363.56203 288.79633 DYNA EXTERN> -1879.08932 -3716.14518 0.00000 -2521.73620 0.00000 DYNA PRESS> 0.00000 -1268.73469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241200 UPDECI: Nonbond update at step 241220 UPDECI: Nonbond update at step 241240 UPDECI: Nonbond update at step 241260 UPDECI: Nonbond update at step 241280 DYNA> 241300 482.60000 -3752.89616 2037.41697 -5790.31313 298.60925 DYNA PROP> 21.18582 -3734.12275 2097.03354 18.77341 1481.62935 DYNA INTERN> 665.97944 944.54472 0.00000 397.80714 295.80588 DYNA EXTERN> -1866.49115 -3718.82101 0.00000 -2509.13814 0.00000 DYNA PRESS> 0.00000 -987.75290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241300 UPDECI: Nonbond update at step 241320 UPDECI: Nonbond update at step 241340 UPDECI: Nonbond update at step 241360 UPDECI: Nonbond update at step 241380 DYNA> 241400 482.80000 -3754.51684 2058.49154 -5813.00838 301.69799 DYNA PROP> 21.16325 -3733.65504 2116.52859 20.86181 1104.45448 DYNA INTERN> 655.66541 993.48049 0.00000 382.36415 300.85607 DYNA EXTERN> -1892.82021 -3742.85780 0.00000 -2509.69649 0.00000 DYNA PRESS> 0.00000 -736.30299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 241400 482.80000 -3754.51684 2058.49154 -5813.00838 301.69799 DYNA PROP> 21.16325 -3735.60875 2116.52859 18.90809 1104.45448 DYNA INTERN> 655.66541 993.48049 0.00000 382.36415 300.85607 DYNA EXTERN> -1892.82021 -3742.85780 0.00000 -2509.69649 0.00000 DYNA PRESS> 0.00000 -736.30299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241400 UPDECI: Nonbond update at step 241420 UPDECI: Nonbond update at step 241440 UPDECI: Nonbond update at step 241460 UPDECI: Nonbond update at step 241480 DYNA> 241500 483.00000 -3754.91556 2014.37147 -5769.28702 295.23164 DYNA PROP> 21.20250 -3734.50277 2072.53644 20.41279 711.64561 DYNA INTERN> 654.54954 966.09640 0.00000 384.12467 284.25231 DYNA EXTERN> -1850.49202 -3683.62692 0.00000 -2524.19102 0.00000 DYNA PRESS> 0.00000 -474.43040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241500 UPDECI: Nonbond update at step 241520 UPDECI: Nonbond update at step 241540 UPDECI: Nonbond update at step 241560 UPDECI: Nonbond update at step 241580 DYNA> 241600 483.20000 -3754.95152 2044.02482 -5798.97634 299.57771 DYNA PROP> 21.62560 -3736.55071 2104.81971 18.40080 2109.58443 DYNA INTERN> 691.06599 932.02623 0.00000 386.64602 288.48796 DYNA EXTERN> -1844.74266 -3700.32681 0.00000 -2552.13307 0.00000 DYNA PRESS> 0.00000 -1406.38962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 241600 483.20000 -3754.95152 2044.02482 -5798.97634 299.57771 DYNA PROP> 21.62560 -3734.84419 2104.81971 20.10733 2109.58443 DYNA INTERN> 691.06599 932.02623 0.00000 386.64602 288.48796 DYNA EXTERN> -1844.74266 -3700.32681 0.00000 -2552.13307 0.00000 DYNA PRESS> 0.00000 -1406.38962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241600 UPDECI: Nonbond update at step 241620 UPDECI: Nonbond update at step 241640 UPDECI: Nonbond update at step 241660 UPDECI: Nonbond update at step 241680 DYNA> 241700 483.40000 -3755.63917 2040.39240 -5796.03157 299.04534 DYNA PROP> 21.46185 -3736.92657 2100.05426 18.71260 2305.27578 DYNA INTERN> 690.05525 936.56915 0.00000 387.30511 303.98313 DYNA EXTERN> -1857.99193 -3683.66919 0.00000 -2572.28310 0.00000 DYNA PRESS> 0.00000 -1536.85052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241700 UPDECI: Nonbond update at step 241720 UPDECI: Nonbond update at step 241740 UPDECI: Nonbond update at step 241760 UPDECI: Nonbond update at step 241780 DYNA> 241800 483.60000 -3756.06839 2065.48189 -5821.55028 302.72252 DYNA PROP> 21.31017 -3736.97276 2124.14539 19.09563 2389.14302 DYNA INTERN> 657.61218 938.64709 0.00000 401.05856 293.97819 DYNA EXTERN> -1827.21381 -3720.94052 0.00000 -2564.69196 0.00000 DYNA PRESS> 0.00000 -1592.76201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 241800 483.60000 -3756.06839 2065.48189 -5821.55028 302.72252 DYNA PROP> 21.31017 -3735.36656 2124.14539 20.70183 2389.14302 DYNA INTERN> 657.61218 938.64709 0.00000 401.05856 293.97819 DYNA EXTERN> -1827.21381 -3720.94052 0.00000 -2564.69196 0.00000 DYNA PRESS> 0.00000 -1592.76201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241800 UPDECI: Nonbond update at step 241820 UPDECI: Nonbond update at step 241840 UPDECI: Nonbond update at step 241860 UPDECI: Nonbond update at step 241880 DYNA> 241900 483.80000 -3757.49760 2095.63204 -5853.12964 307.14140 DYNA PROP> 20.96769 -3736.71713 2152.71618 20.78048 2667.46518 DYNA INTERN> 640.89234 932.16825 0.00000 374.45416 300.28980 DYNA EXTERN> -1831.76624 -3708.28676 0.00000 -2560.88120 0.00000 DYNA PRESS> 0.00000 -1778.31012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 241900 UPDECI: Nonbond update at step 241920 UPDECI: Nonbond update at step 241940 UPDECI: Nonbond update at step 241960 UPDECI: Nonbond update at step 241980 DYNA> 242000 484.00000 -3755.60731 2056.30156 -5811.90888 301.37703 DYNA PROP> 21.29793 -3736.23119 2114.66397 19.37612 2971.26443 DYNA INTERN> 687.31433 954.38642 0.00000 400.71119 296.58965 DYNA EXTERN> -1864.93093 -3723.69660 0.00000 -2562.28293 0.00000 DYNA PRESS> 0.00000 -1980.84296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 484.00000 -3755.29569 2047.77609 -5803.07177 300.12751 AVER PROP> 21.30449 -3735.65685 2106.68643 19.63884 2036.57736 AVER INTERN> 672.63326 951.55105 0.00000 390.67206 299.65165 AVER EXTERN> -1861.10203 -3716.23650 0.00000 -2540.24126 0.00000 AVER PRESS> 0.00000 -1357.71824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 484.00000 1.62520 23.97251 24.43471 3.51347 FLUC PROP> 0.20200 1.30020 23.35434 1.10794 835.58307 FLUC INTERN> 17.24929 20.33457 0.00000 10.68708 12.44967 FLUC EXTERN> 24.59634 20.15537 0.00000 23.05818 0.00000 FLUC PRESS> 0.00000 557.05538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.50947393E-03 -2.50947393E-03 E AT STEP 0 : -3734.4009 -3734.4009 CORR. COEFFICIENT : -0.55716219 -0.55716219 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 242000 484.00000 -3755.60731 2056.30156 -5811.90888 301.37703 DYNA PROP> 21.29793 -3733.87013 2114.66397 21.73718 2971.26443 DYNA INTERN> 687.31433 954.38642 0.00000 400.71119 296.58965 DYNA EXTERN> -1864.93093 -3723.69660 0.00000 -2562.28293 0.00000 DYNA PRESS> 0.00000 -1980.84296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242000 UPDECI: Nonbond update at step 242020 UPDECI: Nonbond update at step 242040 UPDECI: Nonbond update at step 242060 UPDECI: Nonbond update at step 242080 DYNA> 242100 484.20000 -3755.53644 2019.52852 -5775.06496 295.98747 DYNA PROP> 21.42749 -3736.11522 2078.51700 19.42122 2518.92585 DYNA INTERN> 687.66044 942.90281 0.00000 405.98343 334.97897 DYNA EXTERN> -1867.46449 -3737.83073 0.00000 -2541.29537 0.00000 DYNA PRESS> 0.00000 -1679.28390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242100 UPDECI: Nonbond update at step 242120 UPDECI: Nonbond update at step 242140 UPDECI: Nonbond update at step 242160 UPDECI: Nonbond update at step 242180 DYNA> 242200 484.40000 -3753.97495 2057.58636 -5811.56132 301.56533 DYNA PROP> 21.44188 -3736.21539 2117.39417 17.75956 2447.44502 DYNA INTERN> 651.64030 982.73749 0.00000 396.01769 294.20937 DYNA EXTERN> -1846.78343 -3747.55288 0.00000 -2541.82986 0.00000 DYNA PRESS> 0.00000 -1631.63002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 242200 484.40000 -3753.97495 2057.58636 -5811.56132 301.56533 DYNA PROP> 21.44188 -3728.27126 2117.39417 25.70370 2447.44502 DYNA INTERN> 651.64030 982.73749 0.00000 396.01769 294.20937 DYNA EXTERN> -1846.78343 -3747.55288 0.00000 -2541.82986 0.00000 DYNA PRESS> 0.00000 -1631.63002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242200 UPDECI: Nonbond update at step 242220 UPDECI: Nonbond update at step 242240 UPDECI: Nonbond update at step 242260 UPDECI: Nonbond update at step 242280 DYNA> 242300 484.60000 -3754.92349 2001.02209 -5755.94558 293.27512 DYNA PROP> 21.36141 -3736.91128 2059.98168 18.01221 2522.21327 DYNA INTERN> 672.10842 993.21863 0.00000 379.37327 303.41128 DYNA EXTERN> -1842.22659 -3705.55065 0.00000 -2556.27995 0.00000 DYNA PRESS> 0.00000 -1681.47551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242300 UPDECI: Nonbond update at step 242320 UPDECI: Nonbond update at step 242340 UPDECI: Nonbond update at step 242360 UPDECI: Nonbond update at step 242380 DYNA> 242400 484.80000 -3756.55113 2019.24407 -5775.79520 295.94578 DYNA PROP> 21.42162 -3737.79690 2078.24194 18.75423 3340.94780 DYNA INTERN> 679.26400 940.47582 0.00000 397.99900 300.78283 DYNA EXTERN> -1835.70850 -3678.71359 0.00000 -2579.89477 0.00000 DYNA PRESS> 0.00000 -2227.29853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 242400 484.80000 -3756.55113 2019.24407 -5775.79520 295.94578 DYNA PROP> 21.42162 -3746.35209 2078.24194 10.19904 3340.94780 DYNA INTERN> 679.26400 940.47582 0.00000 397.99900 300.78283 DYNA EXTERN> -1835.70850 -3678.71359 0.00000 -2579.89477 0.00000 DYNA PRESS> 0.00000 -2227.29853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242400 UPDECI: Nonbond update at step 242420 UPDECI: Nonbond update at step 242440 UPDECI: Nonbond update at step 242460 UPDECI: Nonbond update at step 242480 DYNA> 242500 485.00000 -3757.01955 2035.06734 -5792.08689 298.26488 DYNA PROP> 21.33924 -3737.80707 2093.78178 19.21248 2932.43598 DYNA INTERN> 682.14969 948.51289 0.00000 386.25091 306.46961 DYNA EXTERN> -1834.14187 -3709.65829 0.00000 -2571.66982 0.00000 DYNA PRESS> 0.00000 -1954.95732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242500 UPDECI: Nonbond update at step 242520 UPDECI: Nonbond update at step 242540 UPDECI: Nonbond update at step 242560 UPDECI: Nonbond update at step 242580 DYNA> 242600 485.20000 -3756.72760 2107.69908 -5864.42668 308.90998 DYNA PROP> 21.19579 -3736.62409 2165.35156 20.10351 2806.19152 DYNA INTERN> 654.84030 931.78624 0.00000 389.72583 308.18117 DYNA EXTERN> -1867.69675 -3719.50897 0.00000 -2561.75450 0.00000 DYNA PRESS> 0.00000 -1870.79435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 242600 485.20000 -3756.72760 2107.69908 -5864.42668 308.90998 DYNA PROP> 21.19579 -3742.33043 2165.35156 14.39717 2806.19152 DYNA INTERN> 654.84030 931.78624 0.00000 389.72583 308.18117 DYNA EXTERN> -1867.69675 -3719.50897 0.00000 -2561.75450 0.00000 DYNA PRESS> 0.00000 -1870.79435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242600 UPDECI: Nonbond update at step 242620 UPDECI: Nonbond update at step 242640 UPDECI: Nonbond update at step 242660 UPDECI: Nonbond update at step 242680 DYNA> 242700 485.40000 -3754.92948 2026.41827 -5781.34775 296.99725 DYNA PROP> 21.33570 -3735.88330 2085.44994 19.04618 2287.28139 DYNA INTERN> 691.60547 967.63519 0.00000 386.41949 295.57917 DYNA EXTERN> -1828.64797 -3736.90333 0.00000 -2557.03577 0.00000 DYNA PRESS> 0.00000 -1524.85426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242700 UPDECI: Nonbond update at step 242720 UPDECI: Nonbond update at step 242740 UPDECI: Nonbond update at step 242760 UPDECI: Nonbond update at step 242780 DYNA> 242800 485.60000 -3754.89480 2031.08997 -5785.98477 297.68195 DYNA PROP> 20.97489 -3735.53519 2089.53662 19.35961 3032.57121 DYNA INTERN> 686.59752 966.73718 0.00000 388.26067 289.72645 DYNA EXTERN> -1837.88457 -3731.62139 0.00000 -2547.80063 0.00000 DYNA PRESS> 0.00000 -2021.71414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 242800 485.60000 -3754.89480 2031.08997 -5785.98477 297.68195 DYNA PROP> 20.97489 -3741.43059 2089.53662 13.46421 3032.57121 DYNA INTERN> 686.59752 966.73718 0.00000 388.26067 289.72645 DYNA EXTERN> -1837.88457 -3731.62139 0.00000 -2547.80063 0.00000 DYNA PRESS> 0.00000 -2021.71414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242800 UPDECI: Nonbond update at step 242820 UPDECI: Nonbond update at step 242840 UPDECI: Nonbond update at step 242860 UPDECI: Nonbond update at step 242880 DYNA> 242900 485.80000 -3752.93564 2027.25684 -5780.19247 297.12015 DYNA PROP> 21.65115 -3735.52702 2088.10839 17.40861 3631.45644 DYNA INTERN> 702.95420 939.72674 0.00000 418.79662 278.87266 DYNA EXTERN> -1838.76429 -3734.86872 0.00000 -2546.90968 0.00000 DYNA PRESS> 0.00000 -2420.97096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 242900 UPDECI: Nonbond update at step 242920 UPDECI: Nonbond update at step 242940 UPDECI: Nonbond update at step 242960 UPDECI: Nonbond update at step 242980 DYNA> 243000 486.00000 -3754.98786 2047.29560 -5802.28346 300.05709 DYNA PROP> 21.18678 -3735.65715 2106.55135 19.33071 1223.88796 DYNA INTERN> 647.45757 967.45511 0.00000 388.79851 306.50540 DYNA EXTERN> -1839.23453 -3717.57139 0.00000 -2555.69414 0.00000 DYNA PRESS> 0.00000 -815.92531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 486.00000 -3755.76516 2048.94807 -5804.71323 300.29928 AVER PROP> 21.18616 -3736.30996 2107.31796 19.45520 2078.47950 AVER INTERN> 662.16814 956.52405 0.00000 389.95483 299.45786 AVER EXTERN> -1836.85104 -3722.66762 0.00000 -2553.29945 0.00000 AVER PRESS> 0.00000 -1385.65300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 486.00000 1.43351 26.10882 26.90402 3.82658 FLUC PROP> 0.24716 0.75965 25.34116 1.36366 792.28473 FLUC INTERN> 19.00657 21.99320 0.00000 12.86792 12.68837 FLUC EXTERN> 18.14241 23.21662 0.00000 12.30338 0.00000 FLUC PRESS> 0.00000 528.18982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29923931E-03 1.29923931E-03 E AT STEP 0 : -3736.9602 -3736.9602 CORR. COEFFICIENT : 0.49372663 0.49372663 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 243000 486.00000 -3754.98786 2047.29560 -5802.28346 300.05709 DYNA PROP> 21.18678 -3735.74033 2106.55135 19.24753 1223.88796 DYNA INTERN> 647.45757 967.45511 0.00000 388.79851 306.50540 DYNA EXTERN> -1839.23453 -3717.57139 0.00000 -2555.69414 0.00000 DYNA PRESS> 0.00000 -815.92531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243000 UPDECI: Nonbond update at step 243020 UPDECI: Nonbond update at step 243040 UPDECI: Nonbond update at step 243060 UPDECI: Nonbond update at step 243080 DYNA> 243100 486.20000 -3757.70228 2098.41747 -5856.11975 307.54965 DYNA PROP> 20.98419 -3735.72317 2155.26722 21.97911 1480.80168 DYNA INTERN> 649.90544 945.67338 0.00000 384.18501 278.61432 DYNA EXTERN> -1851.62071 -3700.93029 0.00000 -2561.94691 0.00000 DYNA PRESS> 0.00000 -987.20112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243100 UPDECI: Nonbond update at step 243120 UPDECI: Nonbond update at step 243140 UPDECI: Nonbond update at step 243160 UPDECI: Nonbond update at step 243180 DYNA> 243200 486.40000 -3757.32044 2058.83954 -5816.15998 301.74900 DYNA PROP> 20.91992 -3735.08446 2115.93999 22.23597 2987.76371 DYNA INTERN> 648.24022 936.63185 0.00000 387.44077 313.70945 DYNA EXTERN> -1820.79558 -3732.96202 0.00000 -2548.42468 0.00000 DYNA PRESS> 0.00000 -1991.84247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 243200 486.40000 -3757.32044 2058.83954 -5816.15998 301.74900 DYNA PROP> 20.91992 -3734.24195 2115.93999 23.07849 2987.76371 DYNA INTERN> 648.24022 936.63185 0.00000 387.44077 313.70945 DYNA EXTERN> -1820.79558 -3732.96202 0.00000 -2548.42468 0.00000 DYNA PRESS> 0.00000 -1991.84247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243200 UPDECI: Nonbond update at step 243220 UPDECI: Nonbond update at step 243240 UPDECI: Nonbond update at step 243260 UPDECI: Nonbond update at step 243280 DYNA> 243300 486.60000 -3753.21848 1990.62013 -5743.83861 291.75058 DYNA PROP> 21.59867 -3734.73205 2050.57074 18.48642 1313.25475 DYNA INTERN> 661.96199 980.15461 0.00000 398.43647 311.47810 DYNA EXTERN> -1834.71663 -3716.02148 0.00000 -2545.13166 0.00000 DYNA PRESS> 0.00000 -875.50317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243300 UPDECI: Nonbond update at step 243320 UPDECI: Nonbond update at step 243340 UPDECI: Nonbond update at step 243360 UPDECI: Nonbond update at step 243380 DYNA> 243400 486.80000 -3753.53882 2048.34704 -5801.88586 300.21119 DYNA PROP> 21.40810 -3735.29537 2107.82215 18.24345 2584.82830 DYNA INTERN> 671.57665 975.13386 0.00000 380.76758 294.04085 DYNA EXTERN> -1900.41801 -3680.86077 0.00000 -2542.12601 0.00000 DYNA PRESS> 0.00000 -1723.21887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 243400 486.80000 -3753.53882 2048.34704 -5801.88586 300.21119 DYNA PROP> 21.40810 -3729.94041 2107.82215 23.59841 2584.82830 DYNA INTERN> 671.57665 975.13386 0.00000 380.76758 294.04085 DYNA EXTERN> -1900.41801 -3680.86077 0.00000 -2542.12601 0.00000 DYNA PRESS> 0.00000 -1723.21887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243400 UPDECI: Nonbond update at step 243420 UPDECI: Nonbond update at step 243440 UPDECI: Nonbond update at step 243460 UPDECI: Nonbond update at step 243480 DYNA> 243500 487.00000 -3755.53265 2060.24640 -5815.77905 301.95519 DYNA PROP> 21.05528 -3734.65387 2117.70578 20.87878 1832.23151 DYNA INTERN> 665.42589 979.68666 0.00000 381.89307 294.60016 DYNA EXTERN> -1890.86392 -3717.03399 0.00000 -2529.48693 0.00000 DYNA PRESS> 0.00000 -1221.48767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243500 UPDECI: Nonbond update at step 243520 UPDECI: Nonbond update at step 243540 UPDECI: Nonbond update at step 243560 UPDECI: Nonbond update at step 243580 DYNA> 243600 487.20000 -3754.65474 2035.45056 -5790.10530 298.32105 DYNA PROP> 21.06436 -3734.21174 2092.85031 20.44299 2844.21214 DYNA INTERN> 677.28049 947.30974 0.00000 411.09779 307.28498 DYNA EXTERN> -1868.16832 -3730.89481 0.00000 -2534.01517 0.00000 DYNA PRESS> 0.00000 -1896.14143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 243600 487.20000 -3754.65474 2035.45056 -5790.10530 298.32105 DYNA PROP> 21.06436 -3733.73821 2092.85031 20.91653 2844.21214 DYNA INTERN> 677.28049 947.30974 0.00000 411.09779 307.28498 DYNA EXTERN> -1868.16832 -3730.89481 0.00000 -2534.01517 0.00000 DYNA PRESS> 0.00000 -1896.14143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243600 UPDECI: Nonbond update at step 243620 UPDECI: Nonbond update at step 243640 UPDECI: Nonbond update at step 243660 UPDECI: Nonbond update at step 243680 DYNA> 243700 487.40000 -3753.87870 2047.10832 -5800.98701 300.02964 DYNA PROP> 20.97234 -3734.04629 2105.18554 19.83241 2950.59585 DYNA INTERN> 669.14061 957.02191 0.00000 398.69575 300.95679 DYNA EXTERN> -1857.08209 -3736.81320 0.00000 -2532.90679 0.00000 DYNA PRESS> 0.00000 -1967.06390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243700 UPDECI: Nonbond update at step 243720 UPDECI: Nonbond update at step 243740 UPDECI: Nonbond update at step 243760 UPDECI: Nonbond update at step 243780 DYNA> 243800 487.60000 -3754.75994 2086.50703 -5841.26696 305.80402 DYNA PROP> 21.16053 -3733.92941 2144.05480 20.83053 1810.49468 DYNA INTERN> 668.77491 913.83529 0.00000 399.20460 285.66158 DYNA EXTERN> -1846.26750 -3724.12225 0.00000 -2538.35360 0.00000 DYNA PRESS> 0.00000 -1206.99646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 243800 487.60000 -3754.75994 2086.50703 -5841.26696 305.80402 DYNA PROP> 21.16053 -3732.75921 2144.05480 22.00073 1810.49468 DYNA INTERN> 668.77491 913.83529 0.00000 399.20460 285.66158 DYNA EXTERN> -1846.26750 -3724.12225 0.00000 -2538.35360 0.00000 DYNA PRESS> 0.00000 -1206.99646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243800 UPDECI: Nonbond update at step 243820 UPDECI: Nonbond update at step 243840 UPDECI: Nonbond update at step 243860 UPDECI: Nonbond update at step 243880 DYNA> 243900 487.80000 -3755.28684 2038.18098 -5793.46782 298.72123 DYNA PROP> 20.91187 -3734.05306 2095.37449 21.23378 2182.96644 DYNA INTERN> 644.00426 963.07961 0.00000 391.15842 307.84585 DYNA EXTERN> -1853.45898 -3704.77668 0.00000 -2541.32030 0.00000 DYNA PRESS> 0.00000 -1455.31096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 243900 UPDECI: Nonbond update at step 243920 UPDECI: Nonbond update at step 243940 UPDECI: Nonbond update at step 243960 UPDECI: Nonbond update at step 243980 DYNA> 244000 488.00000 -3754.25725 2044.68452 -5798.94176 299.67440 DYNA PROP> 21.09210 -3734.29379 2102.98585 19.96346 2002.89335 DYNA INTERN> 639.87219 947.72124 0.00000 389.40261 316.52708 DYNA EXTERN> -1873.81038 -3668.18870 0.00000 -2550.46581 0.00000 DYNA PRESS> 0.00000 -1335.26223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 488.00000 -3754.34679 2049.23588 -5803.58267 300.34146 AVER PROP> 21.22045 -3734.78089 2107.92569 19.56590 2104.84154 AVER INTERN> 664.10798 954.18341 0.00000 390.24863 299.27897 AVER EXTERN> -1856.38330 -3712.79264 0.00000 -2542.22572 0.00000 AVER PRESS> 0.00000 -1403.22769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 488.00000 1.32263 26.51164 27.28786 3.88562 FLUC PROP> 0.22815 0.60675 25.76487 1.25870 812.32322 FLUC INTERN> 17.41057 19.62380 0.00000 10.79143 11.75565 FLUC EXTERN> 19.87760 15.90437 0.00000 10.34747 0.00000 FLUC PRESS> 0.00000 541.54881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65836731E-03 1.65836731E-03 E AT STEP 0 : -3735.6109 -3735.6109 CORR. COEFFICIENT : 0.78900807 0.78900807 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 244000 488.00000 -3754.25725 2044.68452 -5798.94176 299.67440 DYNA PROP> 21.09210 -3727.66233 2102.98585 26.59492 2002.89335 DYNA INTERN> 639.87219 947.72124 0.00000 389.40261 316.52708 DYNA EXTERN> -1873.81038 -3668.18870 0.00000 -2550.46581 0.00000 DYNA PRESS> 0.00000 -1335.26223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244000 UPDECI: Nonbond update at step 244020 UPDECI: Nonbond update at step 244040 UPDECI: Nonbond update at step 244060 UPDECI: Nonbond update at step 244080 DYNA> 244100 488.20000 -3750.54199 1998.02640 -5748.56839 292.83606 DYNA PROP> 21.66846 -3734.32204 2059.23415 16.21995 1610.24755 DYNA INTERN> 659.04512 992.00357 0.00000 393.18971 315.23045 DYNA EXTERN> -1842.27902 -3735.73895 0.00000 -2530.01927 0.00000 DYNA PRESS> 0.00000 -1073.49837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244100 UPDECI: Nonbond update at step 244120 UPDECI: Nonbond update at step 244140 UPDECI: Nonbond update at step 244160 UPDECI: Nonbond update at step 244180 DYNA> 244200 488.40000 -3752.93870 2045.63864 -5798.57734 299.81424 DYNA PROP> 21.27421 -3734.92231 2105.28141 18.01639 2315.80041 DYNA INTERN> 677.50414 954.73199 0.00000 387.20196 301.56595 DYNA EXTERN> -1883.84487 -3689.60240 0.00000 -2546.13411 0.00000 DYNA PRESS> 0.00000 -1543.86694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 244200 488.40000 -3752.93870 2045.63864 -5798.57734 299.81424 DYNA PROP> 21.27421 -3733.86813 2105.28141 19.07057 2315.80041 DYNA INTERN> 677.50414 954.73199 0.00000 387.20196 301.56595 DYNA EXTERN> -1883.84487 -3689.60240 0.00000 -2546.13411 0.00000 DYNA PRESS> 0.00000 -1543.86694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244200 UPDECI: Nonbond update at step 244220 UPDECI: Nonbond update at step 244240 UPDECI: Nonbond update at step 244260 UPDECI: Nonbond update at step 244280 DYNA> 244300 488.60000 -3756.18497 2053.69806 -5809.88303 300.99545 DYNA PROP> 21.02667 -3735.21597 2111.01467 20.96900 1049.32858 DYNA INTERN> 653.19474 941.18871 0.00000 381.44092 297.80925 DYNA EXTERN> -1808.12040 -3720.97475 0.00000 -2554.42150 0.00000 DYNA PRESS> 0.00000 -699.55239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244300 UPDECI: Nonbond update at step 244320 UPDECI: Nonbond update at step 244340 UPDECI: Nonbond update at step 244360 UPDECI: Nonbond update at step 244380 DYNA> 244400 488.80000 -3751.30344 1959.72366 -5711.02710 287.22231 DYNA PROP> 21.86852 -3735.77988 2022.01713 15.52356 2761.76724 DYNA INTERN> 720.33603 977.64322 0.00000 387.71338 304.16062 DYNA EXTERN> -1868.77844 -3675.24629 0.00000 -2556.85561 0.00000 DYNA PRESS> 0.00000 -1841.17816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 244400 488.80000 -3751.30344 1959.72366 -5711.02710 287.22231 DYNA PROP> 21.86852 -3729.58692 2022.01713 21.71652 2761.76724 DYNA INTERN> 720.33603 977.64322 0.00000 387.71338 304.16062 DYNA EXTERN> -1868.77844 -3675.24629 0.00000 -2556.85561 0.00000 DYNA PRESS> 0.00000 -1841.17816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244400 UPDECI: Nonbond update at step 244420 UPDECI: Nonbond update at step 244440 UPDECI: Nonbond update at step 244460 UPDECI: Nonbond update at step 244480 DYNA> 244500 489.00000 -3755.93872 2076.51153 -5832.45025 304.33905 DYNA PROP> 21.07207 -3734.89030 2133.86971 21.04842 2981.30473 DYNA INTERN> 674.39092 919.84425 0.00000 396.97783 295.55539 DYNA EXTERN> -1836.51612 -3735.89849 0.00000 -2546.80403 0.00000 DYNA PRESS> 0.00000 -1987.53649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244500 UPDECI: Nonbond update at step 244520 UPDECI: Nonbond update at step 244540 UPDECI: Nonbond update at step 244560 UPDECI: Nonbond update at step 244580 DYNA> 244600 489.20000 -3754.03589 2060.76413 -5814.80002 302.03107 DYNA PROP> 21.06105 -3733.80046 2118.24581 20.23544 3019.95832 DYNA INTERN> 663.75231 966.24164 0.00000 387.04618 289.79513 DYNA EXTERN> -1882.75359 -3704.77784 0.00000 -2534.10386 0.00000 DYNA PRESS> 0.00000 -2013.30554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 244600 489.20000 -3754.03589 2060.76413 -5814.80002 302.03107 DYNA PROP> 21.06105 -3732.34735 2118.24581 21.68854 3019.95832 DYNA INTERN> 663.75231 966.24164 0.00000 387.04618 289.79513 DYNA EXTERN> -1882.75359 -3704.77784 0.00000 -2534.10386 0.00000 DYNA PRESS> 0.00000 -2013.30554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244600 UPDECI: Nonbond update at step 244620 UPDECI: Nonbond update at step 244640 UPDECI: Nonbond update at step 244660 UPDECI: Nonbond update at step 244680 DYNA> 244700 489.40000 -3753.63686 2071.98037 -5825.61723 303.67495 DYNA PROP> 21.15753 -3733.59871 2129.68912 20.03815 2555.14805 DYNA INTERN> 658.24475 959.69764 0.00000 387.45117 288.51088 DYNA EXTERN> -1862.86983 -3728.30657 0.00000 -2528.34527 0.00000 DYNA PRESS> 0.00000 -1703.43204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244700 UPDECI: Nonbond update at step 244720 UPDECI: Nonbond update at step 244740 UPDECI: Nonbond update at step 244760 UPDECI: Nonbond update at step 244780 DYNA> 244800 489.60000 -3752.70683 2056.34455 -5809.05138 301.38333 DYNA PROP> 20.86011 -3733.49104 2113.93034 19.21579 1079.94783 DYNA INTERN> 650.83867 956.23928 0.00000 427.17304 275.70297 DYNA EXTERN> -1870.42228 -3716.68735 0.00000 -2531.89572 0.00000 DYNA PRESS> 0.00000 -719.96522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 244800 489.60000 -3752.70683 2056.34455 -5809.05138 301.38333 DYNA PROP> 20.86011 -3730.93888 2113.93034 21.76795 1079.94783 DYNA INTERN> 650.83867 956.23928 0.00000 427.17304 275.70297 DYNA EXTERN> -1870.42228 -3716.68735 0.00000 -2531.89572 0.00000 DYNA PRESS> 0.00000 -719.96522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244800 UPDECI: Nonbond update at step 244820 UPDECI: Nonbond update at step 244840 UPDECI: Nonbond update at step 244860 UPDECI: Nonbond update at step 244880 DYNA> 244900 489.80000 -3753.36084 2047.88891 -5801.24975 300.14404 DYNA PROP> 21.09204 -3734.18108 2106.08566 19.17976 1009.15198 DYNA INTERN> 644.63347 993.00312 0.00000 381.65018 294.27312 DYNA EXTERN> -1834.89870 -3747.43211 0.00000 -2532.47882 0.00000 DYNA PRESS> 0.00000 -672.76799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 244900 UPDECI: Nonbond update at step 244920 UPDECI: Nonbond update at step 244940 UPDECI: Nonbond update at step 244960 UPDECI: Nonbond update at step 244980 DYNA> 245000 490.00000 -3753.36227 2054.49054 -5807.85281 301.11160 DYNA PROP> 21.14154 -3733.78593 2113.14988 19.57634 2968.94957 DYNA INTERN> 655.05715 951.38476 0.00000 408.11451 309.86624 DYNA EXTERN> -1861.78502 -3728.52256 0.00000 -2541.96788 0.00000 DYNA PRESS> 0.00000 -1979.29971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 490.00000 -3753.80940 2046.61590 -5800.42529 299.95747 AVER PROP> 21.18297 -3734.36678 2104.95399 19.44262 2085.77369 AVER INTERN> 664.94119 948.36325 0.00000 391.44597 300.49275 AVER EXTERN> -1848.35472 -3717.50918 0.00000 -2539.80454 0.00000 AVER PRESS> 0.00000 -1390.51579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 490.00000 1.46131 25.72230 26.39782 3.76993 FLUC PROP> 0.24660 0.67634 24.92082 1.40322 706.33967 FLUC INTERN> 17.69645 20.20682 0.00000 12.40928 11.11134 FLUC EXTERN> 18.56248 24.55346 0.00000 11.03130 0.00000 FLUC PRESS> 0.00000 470.89311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20875428E-03 1.20875428E-03 E AT STEP 0 : -3734.9718 -3734.9718 CORR. COEFFICIENT : 0.51591905 0.51591905 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 245000 490.00000 -3753.36227 2054.49054 -5807.85281 301.11160 DYNA PROP> 21.14154 -3735.62360 2113.14988 17.73867 2968.94957 DYNA INTERN> 655.05715 951.38476 0.00000 408.11451 309.86624 DYNA EXTERN> -1861.78502 -3728.52256 0.00000 -2541.96788 0.00000 DYNA PRESS> 0.00000 -1979.29971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245000 UPDECI: Nonbond update at step 245020 UPDECI: Nonbond update at step 245040 UPDECI: Nonbond update at step 245060 UPDECI: Nonbond update at step 245080 DYNA> 245100 490.20000 -3753.49607 2041.25556 -5794.75163 299.17184 DYNA PROP> 20.90569 -3733.44310 2099.11041 20.05297 2083.66759 DYNA INTERN> 642.44440 989.30042 0.00000 408.58188 290.55769 DYNA EXTERN> -1844.88242 -3746.99077 0.00000 -2533.76282 0.00000 DYNA PRESS> 0.00000 -1389.11173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245100 UPDECI: Nonbond update at step 245120 UPDECI: Nonbond update at step 245140 UPDECI: Nonbond update at step 245160 UPDECI: Nonbond update at step 245180 DYNA> 245200 490.40000 -3754.65669 2087.88942 -5842.54610 306.00663 DYNA PROP> 20.90240 -3733.20662 2144.87057 21.45006 3190.02828 DYNA INTERN> 663.16167 960.28358 0.00000 395.46410 278.90470 DYNA EXTERN> -1879.86057 -3718.27822 0.00000 -2542.22136 0.00000 DYNA PRESS> 0.00000 -2126.68552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 245200 490.40000 -3754.65669 2087.88942 -5842.54610 306.00663 DYNA PROP> 20.90240 -3729.22303 2144.87057 25.43366 3190.02828 DYNA INTERN> 663.16167 960.28358 0.00000 395.46410 278.90470 DYNA EXTERN> -1879.86057 -3718.27822 0.00000 -2542.22136 0.00000 DYNA PRESS> 0.00000 -2126.68552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245200 UPDECI: Nonbond update at step 245220 UPDECI: Nonbond update at step 245240 UPDECI: Nonbond update at step 245260 UPDECI: Nonbond update at step 245280 DYNA> 245300 490.60000 -3755.65445 2045.78372 -5801.43816 299.83550 DYNA PROP> 20.79564 -3733.21178 2102.12944 22.44267 1601.25740 DYNA INTERN> 641.89850 949.61927 0.00000 400.47555 304.87178 DYNA EXTERN> -1840.08598 -3707.35006 0.00000 -2550.86722 0.00000 DYNA PRESS> 0.00000 -1067.50493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245300 UPDECI: Nonbond update at step 245320 UPDECI: Nonbond update at step 245340 UPDECI: Nonbond update at step 245360 UPDECI: Nonbond update at step 245380 DYNA> 245400 490.80000 -3753.14591 2057.63202 -5810.77793 301.57202 DYNA PROP> 21.32238 -3733.59363 2116.21368 19.55228 1177.65449 DYNA INTERN> 664.42693 947.62638 0.00000 387.53655 285.84725 DYNA EXTERN> -1832.40939 -3712.47659 0.00000 -2551.32906 0.00000 DYNA PRESS> 0.00000 -785.10299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 245400 490.80000 -3753.14591 2057.63202 -5810.77793 301.57202 DYNA PROP> 21.32238 -3737.69891 2116.21368 15.44700 1177.65449 DYNA INTERN> 664.42693 947.62638 0.00000 387.53655 285.84725 DYNA EXTERN> -1832.40939 -3712.47659 0.00000 -2551.32906 0.00000 DYNA PRESS> 0.00000 -785.10299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245400 UPDECI: Nonbond update at step 245420 UPDECI: Nonbond update at step 245440 UPDECI: Nonbond update at step 245460 UPDECI: Nonbond update at step 245480 DYNA> 245500 491.00000 -3752.94487 2042.49994 -5795.44481 299.35422 DYNA PROP> 21.46078 -3733.42173 2101.61814 19.52314 2763.32592 DYNA INTERN> 686.74433 946.17669 0.00000 380.76580 283.87851 DYNA EXTERN> -1858.72512 -3681.45309 0.00000 -2552.83193 0.00000 DYNA PRESS> 0.00000 -1842.21728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245500 UPDECI: Nonbond update at step 245520 UPDECI: Nonbond update at step 245540 UPDECI: Nonbond update at step 245560 UPDECI: Nonbond update at step 245580 DYNA> 245600 491.20000 -3751.12006 2019.28211 -5770.40217 295.95136 DYNA PROP> 21.85479 -3733.47051 2079.89161 17.64955 1975.96319 DYNA INTERN> 706.76493 933.36022 0.00000 374.69300 303.33941 DYNA EXTERN> -1829.69181 -3710.32896 0.00000 -2548.53897 0.00000 DYNA PRESS> 0.00000 -1317.30880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 245600 491.20000 -3751.12006 2019.28211 -5770.40217 295.95136 DYNA PROP> 21.85479 -3732.29776 2079.89161 18.82230 1975.96319 DYNA INTERN> 706.76493 933.36022 0.00000 374.69300 303.33941 DYNA EXTERN> -1829.69181 -3710.32896 0.00000 -2548.53897 0.00000 DYNA PRESS> 0.00000 -1317.30880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245600 UPDECI: Nonbond update at step 245620 UPDECI: Nonbond update at step 245640 UPDECI: Nonbond update at step 245660 UPDECI: Nonbond update at step 245680 DYNA> 245700 491.40000 -3752.11873 2041.27333 -5793.39206 299.17445 DYNA PROP> 21.48042 -3732.86484 2100.36363 19.25389 1092.58645 DYNA INTERN> 671.65445 966.39686 0.00000 393.59051 289.59137 DYNA EXTERN> -1873.70715 -3704.45361 0.00000 -2536.46449 0.00000 DYNA PRESS> 0.00000 -728.39097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245700 UPDECI: Nonbond update at step 245720 UPDECI: Nonbond update at step 245740 UPDECI: Nonbond update at step 245760 UPDECI: Nonbond update at step 245780 DYNA> 245800 491.60000 -3749.90385 1989.13655 -5739.04039 291.53314 DYNA PROP> 21.57092 -3732.00872 2049.37888 17.89513 3554.82640 DYNA INTERN> 671.55124 979.58257 0.00000 383.65565 336.01361 DYNA EXTERN> -1907.84566 -3654.81359 0.00000 -2547.18422 0.00000 DYNA PRESS> 0.00000 -2369.88427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 245800 491.60000 -3749.90385 1989.13655 -5739.04039 291.53314 DYNA PROP> 21.57092 -3727.02609 2049.37888 22.87775 3554.82640 DYNA INTERN> 671.55124 979.58257 0.00000 383.65565 336.01361 DYNA EXTERN> -1907.84566 -3654.81359 0.00000 -2547.18422 0.00000 DYNA PRESS> 0.00000 -2369.88427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245800 UPDECI: Nonbond update at step 245820 UPDECI: Nonbond update at step 245840 UPDECI: Nonbond update at step 245860 UPDECI: Nonbond update at step 245880 DYNA> 245900 491.80000 -3753.70287 2078.90408 -5832.60695 304.68971 DYNA PROP> 21.02678 -3731.24564 2135.96777 22.45723 527.76013 DYNA INTERN> 646.85372 948.55062 0.00000 394.13523 270.75225 DYNA EXTERN> -1858.67885 -3708.65114 0.00000 -2525.56878 0.00000 DYNA PRESS> 0.00000 -351.84009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 245900 UPDECI: Nonbond update at step 245920 UPDECI: Nonbond update at step 245940 UPDECI: Nonbond update at step 245960 UPDECI: Nonbond update at step 245980 DYNA> 246000 492.00000 -3750.47827 1991.72510 -5742.20337 291.91253 DYNA PROP> 21.56731 -3732.29971 2052.54965 18.17856 2639.66574 DYNA INTERN> 666.19328 992.61592 0.00000 387.70650 314.44759 DYNA EXTERN> -1833.08694 -3743.66469 0.00000 -2526.41503 0.00000 DYNA PRESS> 0.00000 -1759.77716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 492.00000 -3752.49895 2044.00175 -5796.50069 299.57433 AVER PROP> 21.28179 -3732.89800 2102.80506 19.60094 2136.32750 AVER INTERN> 668.76257 949.76622 0.00000 391.56093 298.20953 AVER EXTERN> -1851.00988 -3711.76572 0.00000 -2542.02435 0.00000 AVER PRESS> 0.00000 -1424.21833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 492.00000 1.25157 25.39430 26.13937 3.72186 FLUC PROP> 0.22042 0.65496 24.73395 1.19339 704.45014 FLUC INTERN> 17.48302 20.17035 0.00000 12.23604 12.16590 FLUC EXTERN> 18.03648 20.87648 0.00000 9.38490 0.00000 FLUC PRESS> 0.00000 469.63343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82538262E-03 1.82538262E-03 E AT STEP 0 : -3733.8116 -3733.8116 CORR. COEFFICIENT : 0.80453702 0.80453702 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 246000 492.00000 -3750.47827 1991.72510 -5742.20337 291.91253 DYNA PROP> 21.56731 -3727.45356 2052.54965 23.02471 2639.66574 DYNA INTERN> 666.19328 992.61592 0.00000 387.70650 314.44759 DYNA EXTERN> -1833.08694 -3743.66469 0.00000 -2526.41503 0.00000 DYNA PRESS> 0.00000 -1759.77716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246000 UPDECI: Nonbond update at step 246020 UPDECI: Nonbond update at step 246040 UPDECI: Nonbond update at step 246060 UPDECI: Nonbond update at step 246080 DYNA> 246100 492.20000 -3751.12406 2044.84237 -5795.96643 299.69754 DYNA PROP> 21.42287 -3732.78050 2104.72342 18.34356 2068.51903 DYNA INTERN> 671.40693 971.98883 0.00000 404.17553 292.51358 DYNA EXTERN> -1854.68305 -3753.89374 0.00000 -2527.47451 0.00000 DYNA PRESS> 0.00000 -1379.01268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246100 UPDECI: Nonbond update at step 246120 UPDECI: Nonbond update at step 246140 UPDECI: Nonbond update at step 246160 UPDECI: Nonbond update at step 246180 DYNA> 246200 492.40000 -3752.15333 2055.49362 -5807.64695 301.25861 DYNA PROP> 21.30693 -3732.58490 2114.63963 19.56843 2276.64518 DYNA INTERN> 668.46787 944.20191 0.00000 397.41275 291.78385 DYNA EXTERN> -1859.21959 -3701.85251 0.00000 -2548.44124 0.00000 DYNA PRESS> 0.00000 -1517.76345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 246200 492.40000 -3752.15333 2055.49362 -5807.64695 301.25861 DYNA PROP> 21.30693 -3728.93561 2114.63963 23.21772 2276.64518 DYNA INTERN> 668.46787 944.20191 0.00000 397.41275 291.78385 DYNA EXTERN> -1859.21959 -3701.85251 0.00000 -2548.44124 0.00000 DYNA PRESS> 0.00000 -1517.76345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246200 UPDECI: Nonbond update at step 246220 UPDECI: Nonbond update at step 246240 UPDECI: Nonbond update at step 246260 UPDECI: Nonbond update at step 246280 DYNA> 246300 492.60000 -3751.02661 2066.54889 -5817.57550 302.87890 DYNA PROP> 21.62715 -3733.67094 2127.53074 17.35567 2159.11398 DYNA INTERN> 670.12075 944.59773 0.00000 393.72232 298.52258 DYNA EXTERN> -1848.56087 -3718.53347 0.00000 -2557.44453 0.00000 DYNA PRESS> 0.00000 -1439.40932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246300 UPDECI: Nonbond update at step 246320 UPDECI: Nonbond update at step 246340 UPDECI: Nonbond update at step 246360 UPDECI: Nonbond update at step 246380 DYNA> 246400 492.80000 -3752.30311 2043.20861 -5795.51172 299.45809 DYNA PROP> 21.31571 -3732.69394 2102.85586 19.60917 1746.31142 DYNA INTERN> 674.96620 970.20085 0.00000 397.37249 308.85677 DYNA EXTERN> -1867.98172 -3740.16147 0.00000 -2538.76483 0.00000 DYNA PRESS> 0.00000 -1164.20761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 246400 492.80000 -3752.30311 2043.20861 -5795.51172 299.45809 DYNA PROP> 21.31571 -3727.42314 2102.85586 24.87997 1746.31142 DYNA INTERN> 674.96620 970.20085 0.00000 397.37249 308.85677 DYNA EXTERN> -1867.98172 -3740.16147 0.00000 -2538.76483 0.00000 DYNA PRESS> 0.00000 -1164.20761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246400 UPDECI: Nonbond update at step 246420 UPDECI: Nonbond update at step 246440 UPDECI: Nonbond update at step 246460 UPDECI: Nonbond update at step 246480 DYNA> 246500 493.00000 -3753.60988 2092.54655 -5846.15642 306.68919 DYNA PROP> 21.00123 -3731.93105 2149.80901 21.67883 1875.15132 DYNA INTERN> 652.47630 914.56560 0.00000 409.37312 287.38626 DYNA EXTERN> -1825.32241 -3752.75950 0.00000 -2531.87580 0.00000 DYNA PRESS> 0.00000 -1250.10088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246500 UPDECI: Nonbond update at step 246520 UPDECI: Nonbond update at step 246540 UPDECI: Nonbond update at step 246560 UPDECI: Nonbond update at step 246580 DYNA> 246600 493.20000 -3751.96544 2039.06368 -5791.02911 298.85060 DYNA PROP> 21.31559 -3732.23625 2097.87195 19.72919 3200.74011 DYNA INTERN> 697.91825 925.62643 0.00000 396.31982 296.58419 DYNA EXTERN> -1857.45958 -3702.92051 0.00000 -2547.09771 0.00000 DYNA PRESS> 0.00000 -2133.82674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 246600 493.20000 -3751.96544 2039.06368 -5791.02911 298.85060 DYNA PROP> 21.31559 -3732.85111 2097.87195 19.11432 3200.74011 DYNA INTERN> 697.91825 925.62643 0.00000 396.31982 296.58419 DYNA EXTERN> -1857.45958 -3702.92051 0.00000 -2547.09771 0.00000 DYNA PRESS> 0.00000 -2133.82674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246600 UPDECI: Nonbond update at step 246620 UPDECI: Nonbond update at step 246640 UPDECI: Nonbond update at step 246660 UPDECI: Nonbond update at step 246680 DYNA> 246700 493.40000 -3750.12843 1998.30397 -5748.43241 292.87674 DYNA PROP> 21.48162 -3732.52841 2059.01333 17.60003 2507.47184 DYNA INTERN> 666.43833 962.91148 0.00000 399.57049 330.49869 DYNA EXTERN> -1844.14069 -3725.33624 0.00000 -2538.37446 0.00000 DYNA PRESS> 0.00000 -1671.64790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246700 UPDECI: Nonbond update at step 246720 UPDECI: Nonbond update at step 246740 UPDECI: Nonbond update at step 246760 UPDECI: Nonbond update at step 246780 DYNA> 246800 493.60000 -3750.27959 2032.63149 -5782.91108 297.90788 DYNA PROP> 21.17412 -3731.02309 2091.36535 19.25650 2784.72327 DYNA INTERN> 656.96273 969.12309 0.00000 411.91984 308.26035 DYNA EXTERN> -1875.76745 -3710.80350 0.00000 -2542.60615 0.00000 DYNA PRESS> 0.00000 -1856.48218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 246800 493.60000 -3750.27959 2032.63149 -5782.91108 297.90788 DYNA PROP> 21.17412 -3729.71869 2091.36535 20.56089 2784.72327 DYNA INTERN> 656.96273 969.12309 0.00000 411.91984 308.26035 DYNA EXTERN> -1875.76745 -3710.80350 0.00000 -2542.60615 0.00000 DYNA PRESS> 0.00000 -1856.48218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246800 UPDECI: Nonbond update at step 246820 UPDECI: Nonbond update at step 246840 UPDECI: Nonbond update at step 246860 UPDECI: Nonbond update at step 246880 DYNA> 246900 493.80000 -3750.58643 2036.25814 -5786.84457 298.43941 DYNA PROP> 20.99799 -3731.22549 2094.80977 19.36094 1008.12096 DYNA INTERN> 645.02918 961.83287 0.00000 420.06866 284.68346 DYNA EXTERN> -1854.25641 -3718.44943 0.00000 -2525.75290 0.00000 DYNA PRESS> 0.00000 -672.08064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 246900 UPDECI: Nonbond update at step 246920 UPDECI: Nonbond update at step 246940 UPDECI: Nonbond update at step 246960 UPDECI: Nonbond update at step 246980 DYNA> 247000 494.00000 -3751.40672 2073.96381 -5825.37053 303.96565 DYNA PROP> 20.99806 -3731.42581 2132.71781 19.98091 1512.99252 DYNA INTERN> 625.75796 933.00704 0.00000 396.24722 299.18150 DYNA EXTERN> -1838.85176 -3700.40643 0.00000 -2540.30606 0.00000 DYNA PRESS> 0.00000 -1008.66168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 494.00000 -3751.84440 2047.55505 -5799.39945 300.09511 AVER PROP> 21.27984 -3732.22383 2106.42025 19.62057 2085.82476 AVER INTERN> 667.39712 945.28898 0.00000 396.58530 301.94304 AVER EXTERN> -1849.24557 -3721.56710 0.00000 -2539.80121 0.00000 AVER PRESS> 0.00000 -1390.54984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 494.00000 1.31430 21.44068 22.17347 3.14240 FLUC PROP> 0.21865 0.76912 20.79732 1.12110 661.20740 FLUC INTERN> 17.92264 20.12459 0.00000 11.81625 12.29143 FLUC EXTERN> 17.73283 19.61475 0.00000 8.80286 0.00000 FLUC PRESS> 0.00000 440.80493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.09145453E-03 2.09145453E-03 E AT STEP 0 : -3733.2706 -3733.2706 CORR. COEFFICIENT : 0.78499380 0.78499380 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 247000 494.00000 -3751.40672 2073.96381 -5825.37053 303.96565 DYNA PROP> 20.99806 -3735.56219 2132.71781 15.84453 1512.99252 DYNA INTERN> 625.75796 933.00704 0.00000 396.24722 299.18150 DYNA EXTERN> -1838.85176 -3700.40643 0.00000 -2540.30606 0.00000 DYNA PRESS> 0.00000 -1008.66168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247000 UPDECI: Nonbond update at step 247020 UPDECI: Nonbond update at step 247040 UPDECI: Nonbond update at step 247060 UPDECI: Nonbond update at step 247080 DYNA> 247100 494.20000 -3749.85973 2017.72124 -5767.58097 295.72259 DYNA PROP> 21.36445 -3731.13900 2077.48998 18.72073 861.44718 DYNA INTERN> 657.99620 917.41017 0.00000 398.71989 323.39874 DYNA EXTERN> -1854.46571 -3670.77857 0.00000 -2539.86170 0.00000 DYNA PRESS> 0.00000 -574.29812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247100 UPDECI: Nonbond update at step 247120 UPDECI: Nonbond update at step 247140 UPDECI: Nonbond update at step 247160 UPDECI: Nonbond update at step 247180 DYNA> 247200 494.40000 -3751.70687 2060.01447 -5811.72134 301.92120 DYNA PROP> 21.07213 -3730.55407 2117.74782 21.15281 2912.88972 DYNA INTERN> 650.79041 935.02046 0.00000 395.11202 293.49241 DYNA EXTERN> -1860.36390 -3684.54942 0.00000 -2541.22333 0.00000 DYNA PRESS> 0.00000 -1941.92648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 247200 494.40000 -3751.70687 2060.01447 -5811.72134 301.92120 DYNA PROP> 21.07213 -3734.49939 2117.74782 17.20748 2912.88972 DYNA INTERN> 650.79041 935.02046 0.00000 395.11202 293.49241 DYNA EXTERN> -1860.36390 -3684.54942 0.00000 -2541.22333 0.00000 DYNA PRESS> 0.00000 -1941.92648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247200 UPDECI: Nonbond update at step 247220 UPDECI: Nonbond update at step 247240 UPDECI: Nonbond update at step 247260 UPDECI: Nonbond update at step 247280 DYNA> 247300 494.60000 -3750.93839 2023.70852 -5774.64691 296.60010 DYNA PROP> 21.23371 -3730.66700 2082.12341 20.27139 1283.87686 DYNA INTERN> 659.55662 924.40250 0.00000 425.82595 304.26541 DYNA EXTERN> -1836.46476 -3730.56408 0.00000 -2521.66855 0.00000 DYNA PRESS> 0.00000 -855.91791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247300 UPDECI: Nonbond update at step 247320 UPDECI: Nonbond update at step 247340 UPDECI: Nonbond update at step 247360 UPDECI: Nonbond update at step 247380 DYNA> 247400 494.80000 -3751.77127 2051.94576 -5803.71703 300.73863 DYNA PROP> 21.32929 -3731.71751 2110.17146 20.05376 1813.75784 DYNA INTERN> 676.65927 942.40980 0.00000 404.13468 304.22076 DYNA EXTERN> -1860.16596 -3742.49194 0.00000 -2528.48364 0.00000 DYNA PRESS> 0.00000 -1209.17189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 247400 494.80000 -3751.77127 2051.94576 -5803.71703 300.73863 DYNA PROP> 21.32929 -3729.21912 2110.17146 22.55215 1813.75784 DYNA INTERN> 676.65927 942.40980 0.00000 404.13468 304.22076 DYNA EXTERN> -1860.16596 -3742.49194 0.00000 -2528.48364 0.00000 DYNA PRESS> 0.00000 -1209.17189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247400 UPDECI: Nonbond update at step 247420 UPDECI: Nonbond update at step 247440 UPDECI: Nonbond update at step 247460 UPDECI: Nonbond update at step 247480 DYNA> 247500 495.00000 -3750.30485 2034.05464 -5784.35950 298.11646 DYNA PROP> 21.15466 -3730.71589 2092.74942 19.58896 1985.87607 DYNA INTERN> 659.07918 950.90145 0.00000 394.55132 287.68788 DYNA EXTERN> -1834.99613 -3703.61194 0.00000 -2537.97125 0.00000 DYNA PRESS> 0.00000 -1323.91738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247500 UPDECI: Nonbond update at step 247520 UPDECI: Nonbond update at step 247540 UPDECI: Nonbond update at step 247560 UPDECI: Nonbond update at step 247580 DYNA> 247600 495.20000 -3751.44896 2070.53486 -5821.98382 303.46310 DYNA PROP> 20.90607 -3730.48594 2127.78739 20.96302 2679.69330 DYNA INTERN> 655.49646 941.95314 0.00000 394.19008 306.15825 DYNA EXTERN> -1842.57280 -3739.22664 0.00000 -2537.98232 0.00000 DYNA PRESS> 0.00000 -1786.46220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 247600 495.20000 -3751.44896 2070.53486 -5821.98382 303.46310 DYNA PROP> 20.90607 -3732.53548 2127.78739 18.91348 2679.69330 DYNA INTERN> 655.49646 941.95314 0.00000 394.19008 306.15825 DYNA EXTERN> -1842.57280 -3739.22664 0.00000 -2537.98232 0.00000 DYNA PRESS> 0.00000 -1786.46220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247600 UPDECI: Nonbond update at step 247620 UPDECI: Nonbond update at step 247640 UPDECI: Nonbond update at step 247660 UPDECI: Nonbond update at step 247680 DYNA> 247700 495.40000 -3750.29139 2057.87114 -5808.16253 301.60707 DYNA PROP> 21.29701 -3731.13449 2117.60257 19.15690 2240.23610 DYNA INTERN> 659.37846 946.68877 0.00000 392.95110 295.87908 DYNA EXTERN> -1831.50138 -3737.54600 0.00000 -2534.01256 0.00000 DYNA PRESS> 0.00000 -1493.49074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247700 UPDECI: Nonbond update at step 247720 UPDECI: Nonbond update at step 247740 UPDECI: Nonbond update at step 247760 UPDECI: Nonbond update at step 247780 DYNA> 247800 495.60000 -3750.45623 2022.79836 -5773.25458 296.46671 DYNA PROP> 21.46276 -3731.18660 2082.99831 19.26963 2682.71476 DYNA INTERN> 684.80494 951.36130 0.00000 393.37838 313.66600 DYNA EXTERN> -1837.72988 -3722.82022 0.00000 -2555.91510 0.00000 DYNA PRESS> 0.00000 -1788.47651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 247800 495.60000 -3750.45623 2022.79836 -5773.25458 296.46671 DYNA PROP> 21.46276 -3722.42117 2082.99831 28.03506 2682.71476 DYNA INTERN> 684.80494 951.36130 0.00000 393.37838 313.66600 DYNA EXTERN> -1837.72988 -3722.82022 0.00000 -2555.91510 0.00000 DYNA PRESS> 0.00000 -1788.47651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247800 UPDECI: Nonbond update at step 247820 UPDECI: Nonbond update at step 247840 UPDECI: Nonbond update at step 247860 UPDECI: Nonbond update at step 247880 DYNA> 247900 495.80000 -3751.09317 2034.12173 -5785.21490 298.12629 DYNA PROP> 21.38052 -3730.86607 2093.56417 20.22710 2791.18446 DYNA INTERN> 680.94164 966.96695 0.00000 382.27558 290.19034 DYNA EXTERN> -1845.19871 -3705.66153 0.00000 -2554.72917 0.00000 DYNA PRESS> 0.00000 -1860.78964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 247900 UPDECI: Nonbond update at step 247920 UPDECI: Nonbond update at step 247940 UPDECI: Nonbond update at step 247960 UPDECI: Nonbond update at step 247980 DYNA> 248000 496.00000 -3749.81961 2051.85209 -5801.67170 300.72490 DYNA PROP> 21.53949 -3730.62842 2111.95516 19.19119 2444.65240 DYNA INTERN> 679.88449 952.70841 0.00000 368.11941 314.85051 DYNA EXTERN> -1857.26391 -3718.25386 0.00000 -2541.71674 0.00000 DYNA PRESS> 0.00000 -1629.76827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 496.00000 -3750.61753 2048.48941 -5799.10694 300.23206 AVER PROP> 21.24755 -3730.94856 2107.49467 19.66897 2182.30345 AVER INTERN> 658.91728 952.75452 0.00000 389.19051 304.21608 AVER EXTERN> -1854.24282 -3709.52700 0.00000 -2540.41550 0.00000 AVER PRESS> 0.00000 -1454.86897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 496.00000 1.06288 24.64692 25.28905 3.61232 FLUC PROP> 0.21177 0.37330 24.07769 1.09614 715.70929 FLUC INTERN> 17.16271 18.83583 0.00000 12.15184 11.20352 FLUC EXTERN> 17.90250 22.71324 0.00000 9.68597 0.00000 FLUC PRESS> 0.00000 477.13953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44415936E-04 1.44415936E-04 E AT STEP 0 : -3731.0208 -3731.0208 CORR. COEFFICIENT : 0.11167759 0.11167759 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 248000 496.00000 -3749.81961 2051.85209 -5801.67170 300.72490 DYNA PROP> 21.53949 -3728.94748 2111.95516 20.87212 2444.65240 DYNA INTERN> 679.88449 952.70841 0.00000 368.11941 314.85051 DYNA EXTERN> -1857.26391 -3718.25386 0.00000 -2541.71674 0.00000 DYNA PRESS> 0.00000 -1629.76827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248000 UPDECI: Nonbond update at step 248020 UPDECI: Nonbond update at step 248040 UPDECI: Nonbond update at step 248060 UPDECI: Nonbond update at step 248080 DYNA> 248100 496.20000 -3749.73239 2058.75251 -5808.48490 301.73624 DYNA PROP> 21.46151 -3729.94248 2118.48180 19.78991 1714.95986 DYNA INTERN> 660.68041 954.24280 0.00000 392.73266 307.27665 DYNA EXTERN> -1884.92460 -3712.42103 0.00000 -2526.07180 0.00000 DYNA PRESS> 0.00000 -1143.30658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248100 UPDECI: Nonbond update at step 248120 UPDECI: Nonbond update at step 248140 UPDECI: Nonbond update at step 248160 UPDECI: Nonbond update at step 248180 DYNA> 248200 496.40000 -3749.09852 2025.61169 -5774.71021 296.87904 DYNA PROP> 21.69632 -3730.10259 2086.63754 18.99593 3134.60479 DYNA INTERN> 679.61588 950.35060 0.00000 400.56093 308.38792 DYNA EXTERN> -1864.95519 -3725.79683 0.00000 -2522.87351 0.00000 DYNA PRESS> 0.00000 -2089.73653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 248200 496.40000 -3749.09852 2025.61169 -5774.71021 296.87904 DYNA PROP> 21.69632 -3722.23018 2086.63754 26.86834 3134.60479 DYNA INTERN> 679.61588 950.35060 0.00000 400.56093 308.38792 DYNA EXTERN> -1864.95519 -3725.79683 0.00000 -2522.87351 0.00000 DYNA PRESS> 0.00000 -2089.73653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248200 UPDECI: Nonbond update at step 248220 UPDECI: Nonbond update at step 248240 UPDECI: Nonbond update at step 248260 UPDECI: Nonbond update at step 248280 DYNA> 248300 496.60000 -3748.13642 2028.30129 -5776.43772 297.27323 DYNA PROP> 21.60502 -3729.81696 2088.95492 18.31947 2567.76984 DYNA INTERN> 680.41155 962.39657 0.00000 402.68949 307.42817 DYNA EXTERN> -1880.21888 -3727.14207 0.00000 -2522.00256 0.00000 DYNA PRESS> 0.00000 -1711.84656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248300 UPDECI: Nonbond update at step 248320 UPDECI: Nonbond update at step 248340 UPDECI: Nonbond update at step 248360 UPDECI: Nonbond update at step 248380 DYNA> 248400 496.80000 -3747.75337 2009.09723 -5756.85059 294.45863 DYNA PROP> 21.64619 -3729.58305 2069.83281 18.17031 1587.30659 DYNA INTERN> 694.36046 968.78880 0.00000 390.41465 323.14967 DYNA EXTERN> -1867.56919 -3754.95429 0.00000 -2511.04069 0.00000 DYNA PRESS> 0.00000 -1058.20439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 248400 496.80000 -3747.75337 2009.09723 -5756.85059 294.45863 DYNA PROP> 21.64619 -3723.08650 2069.83281 24.66686 1587.30659 DYNA INTERN> 694.36046 968.78880 0.00000 390.41465 323.14967 DYNA EXTERN> -1867.56919 -3754.95429 0.00000 -2511.04069 0.00000 DYNA PRESS> 0.00000 -1058.20439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248400 UPDECI: Nonbond update at step 248420 UPDECI: Nonbond update at step 248440 UPDECI: Nonbond update at step 248460 UPDECI: Nonbond update at step 248480 DYNA> 248500 497.00000 -3749.34995 2056.95780 -5806.30775 301.47321 DYNA PROP> 21.53824 -3729.40626 2116.35420 19.94369 2444.98257 DYNA INTERN> 703.86915 947.75504 0.00000 391.44225 303.73535 DYNA EXTERN> -1900.67338 -3731.06244 0.00000 -2521.37372 0.00000 DYNA PRESS> 0.00000 -1629.98838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248500 UPDECI: Nonbond update at step 248520 UPDECI: Nonbond update at step 248540 UPDECI: Nonbond update at step 248560 UPDECI: Nonbond update at step 248580 DYNA> 248600 497.20000 -3748.45010 2034.71482 -5783.16492 298.21321 DYNA PROP> 21.45028 -3729.05125 2094.81758 19.39886 1938.44418 DYNA INTERN> 689.74214 955.54287 0.00000 396.62952 318.57876 DYNA EXTERN> -1912.88062 -3705.41392 0.00000 -2525.36366 0.00000 DYNA PRESS> 0.00000 -1292.29612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 248600 497.20000 -3748.45010 2034.71482 -5783.16492 298.21321 DYNA PROP> 21.45028 -3722.05697 2094.81758 26.39313 1938.44418 DYNA INTERN> 689.74214 955.54287 0.00000 396.62952 318.57876 DYNA EXTERN> -1912.88062 -3705.41392 0.00000 -2525.36366 0.00000 DYNA PRESS> 0.00000 -1292.29612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248600 UPDECI: Nonbond update at step 248620 UPDECI: Nonbond update at step 248640 UPDECI: Nonbond update at step 248660 UPDECI: Nonbond update at step 248680 DYNA> 248700 497.40000 -3750.17009 2059.78796 -5809.95805 301.88800 DYNA PROP> 21.25924 -3729.00510 2118.37070 21.16499 3120.92423 DYNA INTERN> 668.70766 935.15582 0.00000 407.68066 317.79983 DYNA EXTERN> -1870.81390 -3738.17283 0.00000 -2530.31529 0.00000 DYNA PRESS> 0.00000 -2080.61615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248700 UPDECI: Nonbond update at step 248720 UPDECI: Nonbond update at step 248740 UPDECI: Nonbond update at step 248760 UPDECI: Nonbond update at step 248780 DYNA> 248800 497.60000 -3748.18274 2048.20962 -5796.39236 300.19105 DYNA PROP> 21.58641 -3729.31395 2109.73500 18.86879 2669.35331 DYNA INTERN> 677.96755 955.25571 0.00000 406.24808 316.71549 DYNA EXTERN> -1858.81051 -3752.19394 0.00000 -2541.57475 0.00000 DYNA PRESS> 0.00000 -1779.56887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 248800 497.60000 -3748.18274 2048.20962 -5796.39236 300.19105 DYNA PROP> 21.58641 -3724.39978 2109.73500 23.78296 2669.35331 DYNA INTERN> 677.96755 955.25571 0.00000 406.24808 316.71549 DYNA EXTERN> -1858.81051 -3752.19394 0.00000 -2541.57475 0.00000 DYNA PRESS> 0.00000 -1779.56887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248800 UPDECI: Nonbond update at step 248820 UPDECI: Nonbond update at step 248840 UPDECI: Nonbond update at step 248860 UPDECI: Nonbond update at step 248880 DYNA> 248900 497.80000 -3748.00776 2017.02719 -5765.03495 295.62087 DYNA PROP> 21.69223 -3729.68663 2078.38316 18.32114 2238.66744 DYNA INTERN> 683.72655 955.57638 0.00000 403.44601 330.61692 DYNA EXTERN> -1871.82918 -3711.66751 0.00000 -2554.90412 0.00000 DYNA PRESS> 0.00000 -1492.44496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 248900 UPDECI: Nonbond update at step 248920 UPDECI: Nonbond update at step 248940 UPDECI: Nonbond update at step 248960 UPDECI: Nonbond update at step 248980 DYNA> 249000 498.00000 -3748.78645 2032.24278 -5781.02923 297.85091 DYNA PROP> 21.55775 -3729.01695 2092.64834 19.76950 920.82562 DYNA INTERN> 680.29307 965.07287 0.00000 386.63343 316.88326 DYNA EXTERN> -1867.88005 -3725.00646 0.00000 -2537.02535 0.00000 DYNA PRESS> 0.00000 -613.88375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 498.00000 -3749.39666 2049.42266 -5798.81932 300.36884 AVER PROP> 21.36882 -3729.50582 2109.10254 19.89084 2067.35673 AVER INTERN> 668.30408 951.95359 0.00000 397.62440 309.55129 AVER EXTERN> -1868.46007 -3729.59978 0.00000 -2528.19282 0.00000 AVER PRESS> 0.00000 -1378.23782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 498.00000 1.27352 25.43542 26.29480 3.72788 FLUC PROP> 0.23326 0.42846 24.69132 1.32101 770.75554 FLUC INTERN> 18.88070 19.88393 0.00000 11.44213 12.35204 FLUC EXTERN> 15.46784 19.59503 0.00000 12.69413 0.00000 FLUC PRESS> 0.00000 513.83703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.46554823E-04 9.46554823E-04 E AT STEP 0 : -3729.9796 -3729.9796 CORR. COEFFICIENT : 0.63773470 0.63773470 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 249000 498.00000 -3748.78645 2032.24278 -5781.02923 297.85091 DYNA PROP> 21.55775 -3733.84201 2092.64834 14.94443 920.82562 DYNA INTERN> 680.29307 965.07287 0.00000 386.63343 316.88326 DYNA EXTERN> -1867.88005 -3725.00646 0.00000 -2537.02535 0.00000 DYNA PRESS> 0.00000 -613.88375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249000 UPDECI: Nonbond update at step 249020 UPDECI: Nonbond update at step 249040 UPDECI: Nonbond update at step 249060 UPDECI: Nonbond update at step 249080 DYNA> 249100 498.20000 -3749.76667 2072.09784 -5821.86451 303.69217 DYNA PROP> 21.42027 -3729.46949 2132.11092 20.29719 743.24114 DYNA INTERN> 651.11596 950.84605 0.00000 396.91873 327.37036 DYNA EXTERN> -1863.20647 -3758.98934 0.00000 -2525.91981 0.00000 DYNA PRESS> 0.00000 -495.49409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249100 UPDECI: Nonbond update at step 249120 UPDECI: Nonbond update at step 249140 UPDECI: Nonbond update at step 249160 UPDECI: Nonbond update at step 249180 DYNA> 249200 498.40000 -3751.86034 2074.24968 -5826.11003 304.00755 DYNA PROP> 21.13095 -3729.03366 2131.92920 22.82669 1660.31339 DYNA INTERN> 663.71004 949.05814 0.00000 382.23606 291.39806 DYNA EXTERN> -1855.67432 -3740.70686 0.00000 -2516.13115 0.00000 DYNA PRESS> 0.00000 -1106.87559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 249200 498.40000 -3751.86034 2074.24968 -5826.11003 304.00755 DYNA PROP> 21.13095 -3729.08875 2131.92920 22.77160 1660.31339 DYNA INTERN> 663.71004 949.05814 0.00000 382.23606 291.39806 DYNA EXTERN> -1855.67432 -3740.70686 0.00000 -2516.13115 0.00000 DYNA PRESS> 0.00000 -1106.87559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249200 UPDECI: Nonbond update at step 249220 UPDECI: Nonbond update at step 249240 UPDECI: Nonbond update at step 249260 UPDECI: Nonbond update at step 249280 DYNA> 249300 498.60000 -3749.40355 2056.58100 -5805.98455 301.41798 DYNA PROP> 21.53998 -3729.48138 2117.60561 19.92217 3007.15885 DYNA INTERN> 694.11593 921.82186 0.00000 384.19999 320.38539 DYNA EXTERN> -1866.48122 -3728.38504 0.00000 -2531.64145 0.00000 DYNA PRESS> 0.00000 -2004.77257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249300 UPDECI: Nonbond update at step 249320 UPDECI: Nonbond update at step 249340 UPDECI: Nonbond update at step 249360 UPDECI: Nonbond update at step 249380 DYNA> 249400 498.80000 -3749.68960 2071.24919 -5820.93879 303.56779 DYNA PROP> 21.57547 -3729.49185 2132.09127 20.19775 1777.55634 DYNA INTERN> 689.22986 906.99908 0.00000 381.10910 304.72676 DYNA EXTERN> -1847.41208 -3741.62012 0.00000 -2513.97140 0.00000 DYNA PRESS> 0.00000 -1185.03756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 249400 498.80000 -3749.68960 2071.24919 -5820.93879 303.56779 DYNA PROP> 21.57547 -3723.56941 2132.09127 26.12019 1777.55634 DYNA INTERN> 689.22986 906.99908 0.00000 381.10910 304.72676 DYNA EXTERN> -1847.41208 -3741.62012 0.00000 -2513.97140 0.00000 DYNA PRESS> 0.00000 -1185.03756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249400 UPDECI: Nonbond update at step 249420 UPDECI: Nonbond update at step 249440 UPDECI: Nonbond update at step 249460 UPDECI: Nonbond update at step 249480 DYNA> 249500 499.00000 -3750.59267 2076.11560 -5826.70827 304.28102 DYNA PROP> 21.55053 -3729.72377 2136.13644 20.86890 3138.50713 DYNA INTERN> 669.97046 937.42717 0.00000 368.35621 309.83691 DYNA EXTERN> -1869.16486 -3721.01391 0.00000 -2522.12024 0.00000 DYNA PRESS> 0.00000 -2092.33808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249500 UPDECI: Nonbond update at step 249520 UPDECI: Nonbond update at step 249540 UPDECI: Nonbond update at step 249560 UPDECI: Nonbond update at step 249580 DYNA> 249600 499.20000 -3746.29903 2021.95552 -5768.25455 296.34318 DYNA PROP> 22.15602 -3729.40246 2084.78193 16.89657 1662.62529 DYNA INTERN> 706.01302 978.25785 0.00000 391.49387 307.07823 DYNA EXTERN> -1912.29150 -3702.24078 0.00000 -2536.56523 0.00000 DYNA PRESS> 0.00000 -1108.41686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 249600 499.20000 -3746.29903 2021.95552 -5768.25455 296.34318 DYNA PROP> 22.15602 -3718.36071 2084.78193 27.93832 1662.62529 DYNA INTERN> 706.01302 978.25785 0.00000 391.49387 307.07823 DYNA EXTERN> -1912.29150 -3702.24078 0.00000 -2536.56523 0.00000 DYNA PRESS> 0.00000 -1108.41686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249600 UPDECI: Nonbond update at step 249620 UPDECI: Nonbond update at step 249640 UPDECI: Nonbond update at step 249660 UPDECI: Nonbond update at step 249680 DYNA> 249700 499.40000 -3749.74375 2057.61323 -5807.35697 301.56927 DYNA PROP> 21.36484 -3729.39206 2117.41684 20.35168 2108.43723 DYNA INTERN> 680.66391 962.57949 0.00000 375.29888 304.97250 DYNA EXTERN> -1888.91328 -3710.20889 0.00000 -2531.74959 0.00000 DYNA PRESS> 0.00000 -1405.62482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249700 UPDECI: Nonbond update at step 249720 UPDECI: Nonbond update at step 249740 UPDECI: Nonbond update at step 249760 UPDECI: Nonbond update at step 249780 DYNA> 249800 499.60000 -3748.42114 2070.42801 -5818.84915 303.44744 DYNA PROP> 21.42782 -3729.14339 2131.10796 19.27775 2547.15570 DYNA INTERN> 661.20277 955.16954 0.00000 406.09984 299.13366 DYNA EXTERN> -1892.17014 -3708.24948 0.00000 -2540.03535 0.00000 DYNA PRESS> 0.00000 -1698.10380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 249800 499.60000 -3748.42114 2070.42801 -5818.84915 303.44744 DYNA PROP> 21.42782 -3725.86870 2131.10796 22.55244 2547.15570 DYNA INTERN> 661.20277 955.16954 0.00000 406.09984 299.13366 DYNA EXTERN> -1892.17014 -3708.24948 0.00000 -2540.03535 0.00000 DYNA PRESS> 0.00000 -1698.10380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249800 UPDECI: Nonbond update at step 249820 UPDECI: Nonbond update at step 249840 UPDECI: Nonbond update at step 249860 UPDECI: Nonbond update at step 249880 DYNA> 249900 499.80000 -3748.08257 2023.69825 -5771.78081 296.59860 DYNA PROP> 21.33481 -3728.52426 2084.45979 19.55831 2438.27379 DYNA INTERN> 670.06322 1014.54215 0.00000 379.15098 307.25847 DYNA EXTERN> -1918.40069 -3699.92888 0.00000 -2524.46605 0.00000 DYNA PRESS> 0.00000 -1625.51586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 249900 UPDECI: Nonbond update at step 249920 UPDECI: Nonbond update at step 249940 UPDECI: Nonbond update at step 249960 UPDECI: Nonbond update at step 249980 DYNA> 250000 500.00000 -3748.43989 2032.08752 -5780.52741 297.82815 DYNA PROP> 21.67347 -3728.90372 2093.04878 19.53617 1903.37266 DYNA INTERN> 686.38714 954.72041 0.00000 403.99545 301.82429 DYNA EXTERN> -1889.86080 -3710.66426 0.00000 -2526.92963 0.00000 DYNA PRESS> 0.00000 -1268.91510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 500.00000 -3749.41940 2053.53117 -5802.95057 300.97099 AVER PROP> 21.52196 -3729.32301 2113.81873 20.09639 2147.06607 AVER INTERN> 678.14717 955.96010 0.00000 387.97651 302.06838 AVER EXTERN> -1873.69496 -3727.19216 0.00000 -2526.21561 0.00000 AVER PRESS> 0.00000 -1431.37738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 500.00000 1.20942 24.52819 25.28007 3.59492 FLUC PROP> 0.23264 0.44489 23.81349 1.22436 829.97929 FLUC INTERN> 18.57059 22.70626 0.00000 11.63378 13.18684 FLUC EXTERN> 21.87606 19.74299 0.00000 6.80179 0.00000 FLUC PRESS> 0.00000 553.31953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.12630765E-04 9.12630765E-04 E AT STEP 0 : -3729.7798 -3729.7798 CORR. COEFFICIENT : 0.59218107 0.59218107 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 250000 500.00000 -3748.43989 2032.08752 -5780.52741 297.82815 DYNA PROP> 21.67347 -3730.80540 2093.04878 17.63449 1903.37266 DYNA INTERN> 686.38714 954.72041 0.00000 403.99545 301.82429 DYNA EXTERN> -1889.86080 -3710.66426 0.00000 -2526.92963 0.00000 DYNA PRESS> 0.00000 -1268.91510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250000 UPDECI: Nonbond update at step 250020 UPDECI: Nonbond update at step 250040 UPDECI: Nonbond update at step 250060 UPDECI: Nonbond update at step 250080 DYNA> 250100 500.20000 -3747.47539 2029.87531 -5777.35069 297.50392 DYNA PROP> 22.19104 -3729.22171 2092.95559 18.25367 1702.36577 DYNA INTERN> 710.60571 967.35970 0.00000 388.61063 272.96588 DYNA EXTERN> -1889.15113 -3708.94920 0.00000 -2518.79228 0.00000 DYNA PRESS> 0.00000 -1134.91051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250100 UPDECI: Nonbond update at step 250120 UPDECI: Nonbond update at step 250140 UPDECI: Nonbond update at step 250160 UPDECI: Nonbond update at step 250180 DYNA> 250200 500.40000 -3748.52917 2049.82103 -5798.35020 300.42722 DYNA PROP> 21.89522 -3729.21223 2112.06348 19.31694 2522.88284 DYNA INTERN> 688.55984 971.66960 0.00000 371.21478 292.75584 DYNA EXTERN> -1872.36067 -3734.17926 0.00000 -2516.01033 0.00000 DYNA PRESS> 0.00000 -1681.92189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 250200 500.40000 -3748.52917 2049.82103 -5798.35020 300.42722 DYNA PROP> 21.89522 -3723.67040 2112.06348 24.85877 2522.88284 DYNA INTERN> 688.55984 971.66960 0.00000 371.21478 292.75584 DYNA EXTERN> -1872.36067 -3734.17926 0.00000 -2516.01033 0.00000 DYNA PRESS> 0.00000 -1681.92189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250200 UPDECI: Nonbond update at step 250220 UPDECI: Nonbond update at step 250240 UPDECI: Nonbond update at step 250260 UPDECI: Nonbond update at step 250280 DYNA> 250300 500.60000 -3750.63725 2074.41384 -5825.05110 304.03161 DYNA PROP> 21.49724 -3729.21579 2134.56569 21.42146 2023.61808 DYNA INTERN> 672.26708 968.78481 0.00000 376.68599 311.52000 DYNA EXTERN> -1912.47595 -3720.47946 0.00000 -2521.35357 0.00000 DYNA PRESS> 0.00000 -1349.07872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250300 UPDECI: Nonbond update at step 250320 UPDECI: Nonbond update at step 250340 UPDECI: Nonbond update at step 250360 UPDECI: Nonbond update at step 250380 DYNA> 250400 500.80000 -3749.21368 2066.07094 -5815.28462 302.80885 DYNA PROP> 21.80623 -3729.46922 2128.09389 19.74446 1518.21170 DYNA INTERN> 681.01684 954.96918 0.00000 377.30749 295.35005 DYNA EXTERN> -1905.57851 -3692.29074 0.00000 -2526.05894 0.00000 DYNA PRESS> 0.00000 -1012.14113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 250400 500.80000 -3749.21368 2066.07094 -5815.28462 302.80885 DYNA PROP> 21.80623 -3727.11209 2128.09389 22.10159 1518.21170 DYNA INTERN> 681.01684 954.96918 0.00000 377.30749 295.35005 DYNA EXTERN> -1905.57851 -3692.29074 0.00000 -2526.05894 0.00000 DYNA PRESS> 0.00000 -1012.14113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250400 UPDECI: Nonbond update at step 250420 UPDECI: Nonbond update at step 250440 UPDECI: Nonbond update at step 250460 UPDECI: Nonbond update at step 250480 DYNA> 250500 501.00000 -3749.13135 2056.67853 -5805.80988 301.43227 DYNA PROP> 21.73467 -3729.72413 2118.45227 19.40722 3057.84090 DYNA INTERN> 692.87076 948.91517 0.00000 346.16951 316.87396 DYNA EXTERN> -1866.18147 -3699.04245 0.00000 -2545.41535 0.00000 DYNA PRESS> 0.00000 -2038.56060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250500 UPDECI: Nonbond update at step 250520 UPDECI: Nonbond update at step 250540 UPDECI: Nonbond update at step 250560 UPDECI: Nonbond update at step 250580 DYNA> 250600 501.20000 -3749.26842 2058.43740 -5807.70582 301.69006 DYNA PROP> 21.57426 -3728.89681 2119.74867 20.37161 1485.53358 DYNA INTERN> 692.48105 958.72484 0.00000 373.41472 296.09428 DYNA EXTERN> -1870.57371 -3726.08555 0.00000 -2531.76144 0.00000 DYNA PRESS> 0.00000 -990.35572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 250600 501.20000 -3749.26842 2058.43740 -5807.70582 301.69006 DYNA PROP> 21.57426 -3727.42716 2119.74867 21.84126 1485.53358 DYNA INTERN> 692.48105 958.72484 0.00000 373.41472 296.09428 DYNA EXTERN> -1870.57371 -3726.08555 0.00000 -2531.76144 0.00000 DYNA PRESS> 0.00000 -990.35572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250600 UPDECI: Nonbond update at step 250620 UPDECI: Nonbond update at step 250640 UPDECI: Nonbond update at step 250660 UPDECI: Nonbond update at step 250680 DYNA> 250700 501.40000 -3748.57378 2036.48052 -5785.05431 298.47200 DYNA PROP> 21.72252 -3728.81263 2097.89294 19.76115 3776.67847 DYNA INTERN> 684.74485 970.72943 0.00000 391.36798 295.18344 DYNA EXTERN> -1860.31793 -3726.15367 0.00000 -2540.60841 0.00000 DYNA PRESS> 0.00000 -2517.78565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250700 UPDECI: Nonbond update at step 250720 UPDECI: Nonbond update at step 250740 UPDECI: Nonbond update at step 250760 UPDECI: Nonbond update at step 250780 DYNA> 250800 501.60000 -3746.84149 2008.21804 -5755.05953 294.32978 DYNA PROP> 21.80371 -3728.72694 2070.44168 18.11455 3170.29692 DYNA INTERN> 714.59698 976.80823 0.00000 372.21493 297.31298 DYNA EXTERN> -1868.35752 -3692.69417 0.00000 -2554.94096 0.00000 DYNA PRESS> 0.00000 -2113.53128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 250800 501.60000 -3746.84149 2008.21804 -5755.05953 294.32978 DYNA PROP> 21.80371 -3722.62055 2070.44168 24.22094 3170.29692 DYNA INTERN> 714.59698 976.80823 0.00000 372.21493 297.31298 DYNA EXTERN> -1868.35752 -3692.69417 0.00000 -2554.94096 0.00000 DYNA PRESS> 0.00000 -2113.53128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250800 UPDECI: Nonbond update at step 250820 UPDECI: Nonbond update at step 250840 UPDECI: Nonbond update at step 250860 UPDECI: Nonbond update at step 250880 DYNA> 250900 501.80000 -3750.04375 2061.33022 -5811.37397 302.11404 DYNA PROP> 21.40249 -3728.80585 2120.38234 21.23790 1483.95564 DYNA INTERN> 661.45940 964.94895 0.00000 389.98134 297.92962 DYNA EXTERN> -1863.38299 -3710.75323 0.00000 -2551.55706 0.00000 DYNA PRESS> 0.00000 -989.30376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250900 UPDECI: Nonbond update at step 250920 UPDECI: Nonbond update at step 250940 UPDECI: Nonbond update at step 250960 UPDECI: Nonbond update at step 250980 DYNA> 251000 502.00000 -3747.49982 2070.52232 -5818.02214 303.46126 DYNA PROP> 21.71252 -3728.99229 2131.81330 18.50753 2995.08450 DYNA INTERN> 694.28810 937.68674 0.00000 353.30533 303.83995 DYNA EXTERN> -1868.30079 -3693.32540 0.00000 -2545.51605 0.00000 DYNA PRESS> 0.00000 -1996.72300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 502.00000 -3749.21143 2052.24221 -5801.45364 300.78208 AVER PROP> 21.62281 -3728.93260 2113.08145 20.27883 2043.63389 AVER INTERN> 681.77009 955.17704 0.00000 376.94451 302.86492 AVER EXTERN> -1869.53833 -3715.99236 0.00000 -2532.67951 0.00000 AVER PRESS> 0.00000 -1362.42259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 502.00000 1.28852 24.80636 25.63705 3.63569 FLUC PROP> 0.22599 0.39206 24.06288 1.33050 811.54106 FLUC INTERN> 18.55053 19.95893 0.00000 12.28046 11.64362 FLUC EXTERN> 21.49451 17.34516 0.00000 12.34334 0.00000 FLUC PRESS> 0.00000 541.02737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.74250661E-04 5.74250661E-04 E AT STEP 0 : -3729.2200 -3729.2200 CORR. COEFFICIENT : 0.42281846 0.42281846 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 251000 502.00000 -3747.49982 2070.52232 -5818.02214 303.46126 DYNA PROP> 21.71252 -3731.23152 2131.81330 16.26830 2995.08450 DYNA INTERN> 694.28810 937.68674 0.00000 353.30533 303.83995 DYNA EXTERN> -1868.30079 -3693.32540 0.00000 -2545.51605 0.00000 DYNA PRESS> 0.00000 -1996.72300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251000 UPDECI: Nonbond update at step 251020 UPDECI: Nonbond update at step 251040 UPDECI: Nonbond update at step 251060 UPDECI: Nonbond update at step 251080 DYNA> 251100 502.20000 -3750.30587 2113.65237 -5863.95825 309.78251 DYNA PROP> 20.93776 -3728.03068 2171.11247 22.27519 2263.56971 DYNA INTERN> 627.22525 956.77711 0.00000 403.44572 296.13546 DYNA EXTERN> -1899.58818 -3712.37739 0.00000 -2535.57622 0.00000 DYNA PRESS> 0.00000 -1509.04648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251100 UPDECI: Nonbond update at step 251120 UPDECI: Nonbond update at step 251140 UPDECI: Nonbond update at step 251160 UPDECI: Nonbond update at step 251180 DYNA> 251200 502.40000 -3746.87511 2028.23951 -5775.11462 297.26418 DYNA PROP> 21.75719 -3729.17288 2089.71806 17.70223 2553.88751 DYNA INTERN> 682.10750 940.21213 0.00000 413.25426 304.28629 DYNA EXTERN> -1872.07558 -3689.57559 0.00000 -2553.32363 0.00000 DYNA PRESS> 0.00000 -1702.59167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 251200 502.40000 -3746.87511 2028.23951 -5775.11462 297.26418 DYNA PROP> 21.75719 -3731.88554 2089.71806 14.98956 2553.88751 DYNA INTERN> 682.10750 940.21213 0.00000 413.25426 304.28629 DYNA EXTERN> -1872.07558 -3689.57559 0.00000 -2553.32363 0.00000 DYNA PRESS> 0.00000 -1702.59167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251200 UPDECI: Nonbond update at step 251220 UPDECI: Nonbond update at step 251240 UPDECI: Nonbond update at step 251260 UPDECI: Nonbond update at step 251280 DYNA> 251300 502.60000 -3749.51591 2044.86243 -5794.37834 299.70048 DYNA PROP> 21.54319 -3728.61174 2104.11762 20.90418 1610.74119 DYNA INTERN> 662.20927 973.10973 0.00000 380.46969 300.02920 DYNA EXTERN> -1833.02695 -3709.80043 0.00000 -2567.36885 0.00000 DYNA PRESS> 0.00000 -1073.82746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251300 UPDECI: Nonbond update at step 251320 UPDECI: Nonbond update at step 251340 UPDECI: Nonbond update at step 251360 UPDECI: Nonbond update at step 251380 DYNA> 251400 502.80000 -3748.16084 2033.57063 -5781.73147 298.04552 DYNA PROP> 21.30483 -3727.98548 2093.20107 20.17537 1564.26399 DYNA INTERN> 661.09510 975.61722 0.00000 385.38457 297.72588 DYNA EXTERN> -1828.75716 -3722.27904 0.00000 -2550.51803 0.00000 DYNA PRESS> 0.00000 -1042.84266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 251400 502.80000 -3748.16084 2033.57063 -5781.73147 298.04552 DYNA PROP> 21.30483 -3731.38619 2093.20107 16.77465 1564.26399 DYNA INTERN> 661.09510 975.61722 0.00000 385.38457 297.72588 DYNA EXTERN> -1828.75716 -3722.27904 0.00000 -2550.51803 0.00000 DYNA PRESS> 0.00000 -1042.84266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251400 UPDECI: Nonbond update at step 251420 UPDECI: Nonbond update at step 251440 UPDECI: Nonbond update at step 251460 UPDECI: Nonbond update at step 251480 DYNA> 251500 503.00000 -3747.05291 2040.99678 -5788.04969 299.13392 DYNA PROP> 21.27599 -3727.26933 2100.06649 19.78357 1554.81521 DYNA INTERN> 648.90260 951.23072 0.00000 404.57921 297.75769 DYNA EXTERN> -1850.55014 -3711.68026 0.00000 -2528.28951 0.00000 DYNA PRESS> 0.00000 -1036.54347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251500 UPDECI: Nonbond update at step 251520 UPDECI: Nonbond update at step 251540 UPDECI: Nonbond update at step 251560 UPDECI: Nonbond update at step 251580 DYNA> 251600 503.20000 -3747.07709 2076.24622 -5823.32331 304.30017 DYNA PROP> 21.37157 -3727.30859 2135.43142 19.76851 1969.55316 DYNA INTERN> 674.57064 937.80246 0.00000 364.66145 298.26841 DYNA EXTERN> -1852.44565 -3716.45946 0.00000 -2529.72116 0.00000 DYNA PRESS> 0.00000 -1313.03544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 251600 503.20000 -3747.07709 2076.24622 -5823.32331 304.30017 DYNA PROP> 21.37157 -3721.32820 2135.43142 25.74889 1969.55316 DYNA INTERN> 674.57064 937.80246 0.00000 364.66145 298.26841 DYNA EXTERN> -1852.44565 -3716.45946 0.00000 -2529.72116 0.00000 DYNA PRESS> 0.00000 -1313.03544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251600 UPDECI: Nonbond update at step 251620 UPDECI: Nonbond update at step 251640 UPDECI: Nonbond update at step 251660 UPDECI: Nonbond update at step 251680 DYNA> 251700 503.40000 -3749.40854 2085.80256 -5835.21111 305.70077 DYNA PROP> 20.96703 -3727.98147 2142.98198 21.42708 1892.60278 DYNA INTERN> 642.14905 954.72843 0.00000 401.79483 301.16106 DYNA EXTERN> -1891.32108 -3705.61466 0.00000 -2538.10873 0.00000 DYNA PRESS> 0.00000 -1261.73519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251700 UPDECI: Nonbond update at step 251720 UPDECI: Nonbond update at step 251740 UPDECI: Nonbond update at step 251760 UPDECI: Nonbond update at step 251780 DYNA> 251800 503.60000 -3747.44540 2041.66968 -5789.11508 299.23254 DYNA PROP> 21.02369 -3727.68983 2099.63132 19.75557 1843.58878 DYNA INTERN> 639.81227 971.65812 0.00000 410.84637 303.71477 DYNA EXTERN> -1884.29701 -3692.84927 0.00000 -2538.00032 0.00000 DYNA PRESS> 0.00000 -1229.05919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 251800 503.60000 -3747.44540 2041.66968 -5789.11508 299.23254 DYNA PROP> 21.02369 -3717.57261 2099.63132 29.87279 1843.58878 DYNA INTERN> 639.81227 971.65812 0.00000 410.84637 303.71477 DYNA EXTERN> -1884.29701 -3692.84927 0.00000 -2538.00032 0.00000 DYNA PRESS> 0.00000 -1229.05919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251800 UPDECI: Nonbond update at step 251820 UPDECI: Nonbond update at step 251840 UPDECI: Nonbond update at step 251860 UPDECI: Nonbond update at step 251880 DYNA> 251900 503.80000 -3747.06575 2068.74796 -5815.81372 303.20120 DYNA PROP> 21.08848 -3727.33414 2126.76384 19.73161 2406.96509 DYNA INTERN> 650.66683 965.00427 0.00000 375.47076 302.94650 DYNA EXTERN> -1876.43935 -3696.19139 0.00000 -2537.27134 0.00000 DYNA PRESS> 0.00000 -1604.64339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 251900 UPDECI: Nonbond update at step 251920 UPDECI: Nonbond update at step 251940 UPDECI: Nonbond update at step 251960 UPDECI: Nonbond update at step 251980 DYNA> 252000 504.00000 -3746.27947 2038.19817 -5784.47764 298.72374 DYNA PROP> 21.28731 -3727.03711 2096.78382 19.24236 1509.08578 DYNA INTERN> 654.02787 961.16361 0.00000 399.27792 302.10884 DYNA EXTERN> -1831.30369 -3740.00734 0.00000 -2529.74485 0.00000 DYNA PRESS> 0.00000 -1006.05719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 504.00000 -3747.64079 2051.15781 -5798.79861 300.62314 AVER PROP> 21.35445 -3727.90439 2110.35819 19.73640 2139.16263 AVER INTERN> 670.60001 955.99577 0.00000 384.91801 306.67234 AVER EXTERN> -1863.26735 -3711.91045 0.00000 -2541.80695 0.00000 AVER PRESS> 0.00000 -1426.10842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 504.00000 1.39020 26.35285 27.03384 3.86234 FLUC PROP> 0.26401 0.53633 25.57781 1.33950 685.99554 FLUC INTERN> 18.89527 21.78674 0.00000 13.36916 12.35385 FLUC EXTERN> 16.90442 15.25970 0.00000 11.45211 0.00000 FLUC PRESS> 0.00000 457.33036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25653668E-03 1.25653668E-03 E AT STEP 0 : -3728.5333 -3728.5333 CORR. COEFFICIENT : 0.67631775 0.67631775 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 252000 504.00000 -3746.27947 2038.19817 -5784.47764 298.72374 DYNA PROP> 21.28731 -3723.56766 2096.78382 22.71181 1509.08578 DYNA INTERN> 654.02787 961.16361 0.00000 399.27792 302.10884 DYNA EXTERN> -1831.30369 -3740.00734 0.00000 -2529.74485 0.00000 DYNA PRESS> 0.00000 -1006.05719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252000 UPDECI: Nonbond update at step 252020 UPDECI: Nonbond update at step 252040 UPDECI: Nonbond update at step 252060 UPDECI: Nonbond update at step 252080 DYNA> 252100 504.20000 -3748.67021 2084.31221 -5832.98242 305.48234 DYNA PROP> 20.66111 -3725.90769 2139.81323 22.76252 1353.27527 DYNA INTERN> 657.83658 957.97898 0.00000 384.36435 294.04102 DYNA EXTERN> -1863.10576 -3739.70638 0.00000 -2524.39120 0.00000 DYNA PRESS> 0.00000 -902.18352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252100 UPDECI: Nonbond update at step 252120 UPDECI: Nonbond update at step 252140 UPDECI: Nonbond update at step 252160 UPDECI: Nonbond update at step 252180 DYNA> 252200 504.40000 -3748.76027 2080.98043 -5829.74070 304.99403 DYNA PROP> 20.82514 -3727.02896 2136.88272 21.73132 1857.38861 DYNA INTERN> 631.94052 970.44397 0.00000 394.21858 310.50282 DYNA EXTERN> -1847.28368 -3756.57124 0.00000 -2532.99167 0.00000 DYNA PRESS> 0.00000 -1238.25907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 252200 504.40000 -3748.76027 2080.98043 -5829.74070 304.99403 DYNA PROP> 20.82514 -3727.07568 2136.88272 21.68459 1857.38861 DYNA INTERN> 631.94052 970.44397 0.00000 394.21858 310.50282 DYNA EXTERN> -1847.28368 -3756.57124 0.00000 -2532.99167 0.00000 DYNA PRESS> 0.00000 -1238.25907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252200 UPDECI: Nonbond update at step 252220 UPDECI: Nonbond update at step 252240 UPDECI: Nonbond update at step 252260 UPDECI: Nonbond update at step 252280 DYNA> 252300 504.60000 -3746.59245 2052.37099 -5798.96344 300.80095 DYNA PROP> 21.29893 -3726.94224 2110.46501 19.65021 3090.44864 DYNA INTERN> 719.16993 928.19173 0.00000 409.68192 304.00400 DYNA EXTERN> -1876.28088 -3747.06144 0.00000 -2536.66870 0.00000 DYNA PRESS> 0.00000 -2060.29909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252300 UPDECI: Nonbond update at step 252320 UPDECI: Nonbond update at step 252340 UPDECI: Nonbond update at step 252360 UPDECI: Nonbond update at step 252380 DYNA> 252400 504.80000 -3744.41863 2050.22435 -5794.64298 300.48633 DYNA PROP> 21.38357 -3726.20808 2109.70141 18.21055 2255.56089 DYNA INTERN> 674.11569 941.87854 0.00000 377.14879 309.47245 DYNA EXTERN> -1851.26122 -3713.57992 0.00000 -2532.41730 0.00000 DYNA PRESS> 0.00000 -1503.70726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 252400 504.80000 -3744.41863 2050.22435 -5794.64298 300.48633 DYNA PROP> 21.38357 -3726.24076 2109.70141 18.17787 2255.56089 DYNA INTERN> 674.11569 941.87854 0.00000 377.14879 309.47245 DYNA EXTERN> -1851.26122 -3713.57992 0.00000 -2532.41730 0.00000 DYNA PRESS> 0.00000 -1503.70726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252400 UPDECI: Nonbond update at step 252420 UPDECI: Nonbond update at step 252440 UPDECI: Nonbond update at step 252460 UPDECI: Nonbond update at step 252480 DYNA> 252500 505.00000 -3747.61937 2059.42964 -5807.04902 301.83549 DYNA PROP> 20.94503 -3726.54359 2116.94989 21.07578 3037.20303 DYNA INTERN> 651.50954 1003.37875 0.00000 350.56007 297.01180 DYNA EXTERN> -1847.59188 -3731.79071 0.00000 -2530.12658 0.00000 DYNA PRESS> 0.00000 -2024.80202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252500 UPDECI: Nonbond update at step 252520 UPDECI: Nonbond update at step 252540 UPDECI: Nonbond update at step 252560 UPDECI: Nonbond update at step 252580 DYNA> 252600 505.20000 -3746.84936 2053.93503 -5800.78439 301.03018 DYNA PROP> 21.25262 -3726.95189 2112.47149 19.89747 2468.82892 DYNA INTERN> 681.51692 950.87414 0.00000 361.12364 322.68844 DYNA EXTERN> -1858.40923 -3715.88860 0.00000 -2542.68971 0.00000 DYNA PRESS> 0.00000 -1645.88595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 252600 505.20000 -3746.84936 2053.93503 -5800.78439 301.03018 DYNA PROP> 21.25262 -3726.69038 2112.47149 20.15898 2468.82892 DYNA INTERN> 681.51692 950.87414 0.00000 361.12364 322.68844 DYNA EXTERN> -1858.40923 -3715.88860 0.00000 -2542.68971 0.00000 DYNA PRESS> 0.00000 -1645.88595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252600 UPDECI: Nonbond update at step 252620 UPDECI: Nonbond update at step 252640 UPDECI: Nonbond update at step 252660 UPDECI: Nonbond update at step 252680 DYNA> 252700 505.40000 -3747.09160 2070.39933 -5817.49094 303.44323 DYNA PROP> 21.11687 -3726.71518 2128.36580 20.37642 321.79543 DYNA INTERN> 657.49976 960.32537 0.00000 396.54429 298.62338 DYNA EXTERN> -1834.55825 -3767.85531 0.00000 -2528.07018 0.00000 DYNA PRESS> 0.00000 -214.53029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252700 UPDECI: Nonbond update at step 252720 UPDECI: Nonbond update at step 252740 UPDECI: Nonbond update at step 252760 UPDECI: Nonbond update at step 252780 DYNA> 252800 505.60000 -3747.40046 2047.76822 -5795.16868 300.12636 DYNA PROP> 21.05185 -3726.67886 2105.56234 20.72160 1833.04457 DYNA INTERN> 672.05705 982.10599 0.00000 385.05181 288.18235 DYNA EXTERN> -1881.38001 -3710.76940 0.00000 -2530.41646 0.00000 DYNA PRESS> 0.00000 -1222.02971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 252800 505.60000 -3747.40046 2047.76822 -5795.16868 300.12636 DYNA PROP> 21.05185 -3728.14761 2105.56234 19.25285 1833.04457 DYNA INTERN> 672.05705 982.10599 0.00000 385.05181 288.18235 DYNA EXTERN> -1881.38001 -3710.76940 0.00000 -2530.41646 0.00000 DYNA PRESS> 0.00000 -1222.02971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252800 UPDECI: Nonbond update at step 252820 UPDECI: Nonbond update at step 252840 UPDECI: Nonbond update at step 252860 UPDECI: Nonbond update at step 252880 DYNA> 252900 505.80000 -3745.15548 2061.89632 -5807.05180 302.19701 DYNA PROP> 21.56741 -3726.50621 2122.09380 18.64927 3182.33801 DYNA INTERN> 689.66272 976.59222 0.00000 377.42193 303.21883 DYNA EXTERN> -1896.94399 -3719.66261 0.00000 -2537.34090 0.00000 DYNA PRESS> 0.00000 -2121.55867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252900 UPDECI: Nonbond update at step 252920 UPDECI: Nonbond update at step 252940 UPDECI: Nonbond update at step 252960 UPDECI: Nonbond update at step 252980 DYNA> 253000 506.00000 -3745.65085 2067.56848 -5813.21933 303.02834 DYNA PROP> 21.20393 -3725.69539 2126.72898 19.95547 739.75562 DYNA INTERN> 658.40600 962.93990 0.00000 375.55280 308.57854 DYNA EXTERN> -1867.11318 -3726.99603 0.00000 -2524.58737 0.00000 DYNA PRESS> 0.00000 -493.17041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 506.00000 -3746.11440 2051.97299 -5798.08739 300.74262 AVER PROP> 21.25654 -3726.57462 2110.60096 19.53978 2117.67357 AVER INTERN> 670.89935 958.84051 0.00000 388.82749 309.19201 AVER EXTERN> -1859.84968 -3735.75632 0.00000 -2530.24074 0.00000 AVER PRESS> 0.00000 -1411.78238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 506.00000 1.12242 25.51722 26.16823 3.73987 FLUC PROP> 0.21635 0.42212 24.90854 1.15183 785.03486 FLUC INTERN> 19.22996 21.79382 0.00000 15.86258 11.76830 FLUC EXTERN> 17.01259 21.52846 0.00000 5.17559 0.00000 FLUC PRESS> 0.00000 523.35657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.93008958E-04 1.93008958E-04 E AT STEP 0 : -3726.6712 -3726.6712 CORR. COEFFICIENT : 0.13199400 0.13199400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 253000 506.00000 -3745.65085 2067.56848 -5813.21933 303.02834 DYNA PROP> 21.20393 -3730.16943 2126.72898 15.48143 739.75562 DYNA INTERN> 658.40600 962.93990 0.00000 375.55280 308.57854 DYNA EXTERN> -1867.11318 -3726.99603 0.00000 -2524.58737 0.00000 DYNA PRESS> 0.00000 -493.17041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253000 UPDECI: Nonbond update at step 253020 UPDECI: Nonbond update at step 253040 UPDECI: Nonbond update at step 253060 UPDECI: Nonbond update at step 253080 DYNA> 253100 506.20000 -3743.97036 2025.01802 -5768.98838 296.79203 DYNA PROP> 21.61301 -3725.77328 2085.80505 18.19708 2974.94148 DYNA INTERN> 679.28114 970.87720 0.00000 383.23101 309.88901 DYNA EXTERN> -1868.26956 -3715.18676 0.00000 -2528.81043 0.00000 DYNA PRESS> 0.00000 -1983.29432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253100 UPDECI: Nonbond update at step 253120 UPDECI: Nonbond update at step 253140 UPDECI: Nonbond update at step 253160 UPDECI: Nonbond update at step 253180 DYNA> 253200 506.40000 -3744.45843 2018.30338 -5762.76180 295.80791 DYNA PROP> 21.55805 -3725.21764 2078.37871 19.24079 2489.82938 DYNA INTERN> 682.17830 954.78867 0.00000 392.79840 305.86505 DYNA EXTERN> -1886.23421 -3673.93074 0.00000 -2538.22727 0.00000 DYNA PRESS> 0.00000 -1659.88625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 253200 506.40000 -3744.45843 2018.30338 -5762.76180 295.80791 DYNA PROP> 21.55805 -3717.42356 2078.37871 27.03486 2489.82938 DYNA INTERN> 682.17830 954.78867 0.00000 392.79840 305.86505 DYNA EXTERN> -1886.23421 -3673.93074 0.00000 -2538.22727 0.00000 DYNA PRESS> 0.00000 -1659.88625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253200 UPDECI: Nonbond update at step 253220 UPDECI: Nonbond update at step 253240 UPDECI: Nonbond update at step 253260 UPDECI: Nonbond update at step 253280 DYNA> 253300 506.60000 -3746.33215 2066.67020 -5813.00236 302.89668 DYNA PROP> 21.08288 -3724.74128 2123.99396 21.59088 988.37482 DYNA INTERN> 649.88396 927.32042 0.00000 377.66455 324.22838 DYNA EXTERN> -1882.61375 -3692.77065 0.00000 -2516.71528 0.00000 DYNA PRESS> 0.00000 -658.91655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253300 UPDECI: Nonbond update at step 253320 UPDECI: Nonbond update at step 253340 UPDECI: Nonbond update at step 253360 UPDECI: Nonbond update at step 253380 DYNA> 253400 506.80000 -3744.48945 2035.58456 -5780.07401 298.34069 DYNA PROP> 21.21820 -3724.90351 2094.57036 19.58594 1345.49151 DYNA INTERN> 655.86155 942.09210 0.00000 394.25210 315.73797 DYNA EXTERN> -1862.62587 -3700.06823 0.00000 -2525.32361 0.00000 DYNA PRESS> 0.00000 -896.99434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 253400 506.80000 -3744.48945 2035.58456 -5780.07401 298.34069 DYNA PROP> 21.21820 -3728.93103 2094.57036 15.55842 1345.49151 DYNA INTERN> 655.86155 942.09210 0.00000 394.25210 315.73797 DYNA EXTERN> -1862.62587 -3700.06823 0.00000 -2525.32361 0.00000 DYNA PRESS> 0.00000 -896.99434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253400 UPDECI: Nonbond update at step 253420 UPDECI: Nonbond update at step 253440 UPDECI: Nonbond update at step 253460 UPDECI: Nonbond update at step 253480 DYNA> 253500 507.00000 -3741.80812 1995.08210 -5736.89022 292.40454 DYNA PROP> 21.57799 -3724.82159 2056.17703 16.98653 2317.67557 DYNA INTERN> 694.62581 983.55318 0.00000 377.57202 319.72742 DYNA EXTERN> -1896.75808 -3679.71620 0.00000 -2535.89437 0.00000 DYNA PRESS> 0.00000 -1545.11704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253500 UPDECI: Nonbond update at step 253520 UPDECI: Nonbond update at step 253540 UPDECI: Nonbond update at step 253560 UPDECI: Nonbond update at step 253580 DYNA> 253600 507.20000 -3746.27503 2069.28032 -5815.55534 303.27923 DYNA PROP> 20.97631 -3725.02879 2126.90030 21.24623 1563.70971 DYNA INTERN> 672.62591 907.82303 0.00000 404.00340 300.63124 DYNA EXTERN> -1841.73673 -3722.55928 0.00000 -2536.34292 0.00000 DYNA PRESS> 0.00000 -1042.47314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 253600 507.20000 -3746.27503 2069.28032 -5815.55534 303.27923 DYNA PROP> 20.97631 -3726.11500 2126.90030 20.16003 1563.70971 DYNA INTERN> 672.62591 907.82303 0.00000 404.00340 300.63124 DYNA EXTERN> -1841.73673 -3722.55928 0.00000 -2536.34292 0.00000 DYNA PRESS> 0.00000 -1042.47314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253600 UPDECI: Nonbond update at step 253620 UPDECI: Nonbond update at step 253640 UPDECI: Nonbond update at step 253660 UPDECI: Nonbond update at step 253680 DYNA> 253700 507.40000 -3745.19678 2045.93057 -5791.12734 299.85702 DYNA PROP> 21.23624 -3725.12125 2104.69821 20.07552 1026.82737 DYNA INTERN> 651.20468 977.88075 0.00000 391.88337 307.18860 DYNA EXTERN> -1887.20354 -3700.36618 0.00000 -2531.71501 0.00000 DYNA PRESS> 0.00000 -684.55158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253700 UPDECI: Nonbond update at step 253720 UPDECI: Nonbond update at step 253740 UPDECI: Nonbond update at step 253760 UPDECI: Nonbond update at step 253780 DYNA> 253800 507.60000 -3746.00927 2027.57511 -5773.58439 297.16680 DYNA PROP> 21.12929 -3725.23995 2085.61540 20.76932 1898.11300 DYNA INTERN> 665.76003 980.24842 0.00000 395.81286 322.03903 DYNA EXTERN> -1866.15047 -3736.50858 0.00000 -2534.78568 0.00000 DYNA PRESS> 0.00000 -1265.40867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 253800 507.60000 -3746.00927 2027.57511 -5773.58439 297.16680 DYNA PROP> 21.12929 -3728.68230 2085.61540 17.32697 1898.11300 DYNA INTERN> 665.76003 980.24842 0.00000 395.81286 322.03903 DYNA EXTERN> -1866.15047 -3736.50858 0.00000 -2534.78568 0.00000 DYNA PRESS> 0.00000 -1265.40867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253800 UPDECI: Nonbond update at step 253820 UPDECI: Nonbond update at step 253840 UPDECI: Nonbond update at step 253860 UPDECI: Nonbond update at step 253880 DYNA> 253900 507.80000 -3745.70057 2020.46984 -5766.17040 296.12543 DYNA PROP> 21.23710 -3725.43921 2078.84842 20.26136 1235.84021 DYNA INTERN> 673.91803 925.11761 0.00000 417.74771 295.90394 DYNA EXTERN> -1810.95367 -3718.99087 0.00000 -2548.91316 0.00000 DYNA PRESS> 0.00000 -823.89347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 253900 UPDECI: Nonbond update at step 253920 UPDECI: Nonbond update at step 253940 UPDECI: Nonbond update at step 253960 UPDECI: Nonbond update at step 253980 DYNA> 254000 508.00000 -3746.96596 2064.07247 -5811.03843 302.51595 DYNA PROP> 21.18552 -3725.91080 2121.87401 21.05515 1998.02132 DYNA INTERN> 653.95741 932.09572 0.00000 402.28178 317.92936 DYNA EXTERN> -1865.84180 -3701.52692 0.00000 -2549.93397 0.00000 DYNA PRESS> 0.00000 -1332.01421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 508.00000 -3744.91061 2046.55378 -5791.46439 299.94836 AVER PROP> 21.30302 -3725.22091 2105.62265 19.68970 2100.09910 AVER INTERN> 669.73808 952.37030 0.00000 394.63170 304.85807 AVER EXTERN> -1871.66217 -3706.62840 0.00000 -2534.77195 0.00000 AVER PRESS> 0.00000 -1400.06607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 508.00000 1.11592 23.40962 24.10693 3.43098 FLUC PROP> 0.20887 0.36013 22.77094 1.14557 740.12909 FLUC INTERN> 16.42484 21.58257 0.00000 14.08297 11.99530 FLUC EXTERN> 19.57625 20.78559 0.00000 9.41712 0.00000 FLUC PRESS> 0.00000 493.41940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16477289E-04 1.16477289E-04 E AT STEP 0 : -3725.2792 -3725.2792 CORR. COEFFICIENT : 9.33674589E-02 9.33674589E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 254000 508.00000 -3746.96596 2064.07247 -5811.03843 302.51595 DYNA PROP> 21.18552 -3734.39597 2121.87401 12.56999 1998.02132 DYNA INTERN> 653.95741 932.09572 0.00000 402.28178 317.92936 DYNA EXTERN> -1865.84180 -3701.52692 0.00000 -2549.93397 0.00000 DYNA PRESS> 0.00000 -1332.01421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254000 UPDECI: Nonbond update at step 254020 UPDECI: Nonbond update at step 254040 UPDECI: Nonbond update at step 254060 UPDECI: Nonbond update at step 254080 DYNA> 254100 508.20000 -3745.52755 2075.18453 -5820.71209 304.14456 DYNA PROP> 21.12958 -3725.53290 2133.96586 19.99465 1432.13037 DYNA INTERN> 673.36532 945.07167 0.00000 364.11540 302.01780 DYNA EXTERN> -1849.51566 -3705.53984 0.00000 -2550.22678 0.00000 DYNA PRESS> 0.00000 -954.75358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254100 UPDECI: Nonbond update at step 254120 UPDECI: Nonbond update at step 254140 UPDECI: Nonbond update at step 254160 UPDECI: Nonbond update at step 254180 DYNA> 254200 508.40000 -3745.30088 2028.37566 -5773.67654 297.28413 DYNA PROP> 21.03850 -3725.50554 2086.97761 19.79534 2077.91913 DYNA INTERN> 644.92794 961.11176 0.00000 419.41829 299.79345 DYNA EXTERN> -1867.54811 -3689.53358 0.00000 -2541.84630 0.00000 DYNA PRESS> 0.00000 -1385.27942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 254200 508.40000 -3745.30088 2028.37566 -5773.67654 297.28413 DYNA PROP> 21.03850 -3728.31583 2086.97761 16.98505 2077.91913 DYNA INTERN> 644.92794 961.11176 0.00000 419.41829 299.79345 DYNA EXTERN> -1867.54811 -3689.53358 0.00000 -2541.84630 0.00000 DYNA PRESS> 0.00000 -1385.27942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254200 UPDECI: Nonbond update at step 254220 UPDECI: Nonbond update at step 254240 UPDECI: Nonbond update at step 254260 UPDECI: Nonbond update at step 254280 DYNA> 254300 508.60000 -3745.24162 2042.12882 -5787.37044 299.29983 DYNA PROP> 21.12854 -3724.34918 2100.36120 20.89244 1811.05428 DYNA INTERN> 669.53381 955.46255 0.00000 393.48096 296.71962 DYNA EXTERN> -1873.91891 -3700.86519 0.00000 -2527.78328 0.00000 DYNA PRESS> 0.00000 -1207.36952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254300 UPDECI: Nonbond update at step 254320 UPDECI: Nonbond update at step 254340 UPDECI: Nonbond update at step 254360 UPDECI: Nonbond update at step 254380 DYNA> 254400 508.80000 -3744.80943 2107.55518 -5852.36461 308.88889 DYNA PROP> 21.09265 -3723.51228 2165.47655 21.29715 1171.86326 DYNA INTERN> 660.57061 944.56759 0.00000 383.21060 291.94813 DYNA EXTERN> -1870.02987 -3751.46566 0.00000 -2511.16601 0.00000 DYNA PRESS> 0.00000 -781.24218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 254400 508.80000 -3744.80943 2107.55518 -5852.36461 308.88889 DYNA PROP> 21.09265 -3723.72604 2165.47655 21.08339 1171.86326 DYNA INTERN> 660.57061 944.56759 0.00000 383.21060 291.94813 DYNA EXTERN> -1870.02987 -3751.46566 0.00000 -2511.16601 0.00000 DYNA PRESS> 0.00000 -781.24218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254400 UPDECI: Nonbond update at step 254420 UPDECI: Nonbond update at step 254440 UPDECI: Nonbond update at step 254460 UPDECI: Nonbond update at step 254480 DYNA> 254500 509.00000 -3745.70892 2078.88016 -5824.58908 304.68620 DYNA PROP> 20.99326 -3724.53199 2136.55789 21.17693 2460.93968 DYNA INTERN> 634.02415 943.16538 0.00000 391.83657 308.43294 DYNA EXTERN> -1837.20842 -3741.73178 0.00000 -2523.10791 0.00000 DYNA PRESS> 0.00000 -1640.62645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254500 UPDECI: Nonbond update at step 254520 UPDECI: Nonbond update at step 254540 UPDECI: Nonbond update at step 254560 UPDECI: Nonbond update at step 254580 DYNA> 254600 509.20000 -3742.10721 1983.05232 -5725.15953 290.64142 DYNA PROP> 21.64827 -3725.28650 2044.97779 16.82071 1918.49771 DYNA INTERN> 673.04184 1001.03401 0.00000 396.57333 287.11408 DYNA EXTERN> -1868.01900 -3673.61869 0.00000 -2541.28510 0.00000 DYNA PRESS> 0.00000 -1278.99847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 254600 509.20000 -3742.10721 1983.05232 -5725.15953 290.64142 DYNA PROP> 21.64827 -3719.37997 2044.97779 22.72724 1918.49771 DYNA INTERN> 673.04184 1001.03401 0.00000 396.57333 287.11408 DYNA EXTERN> -1868.01900 -3673.61869 0.00000 -2541.28510 0.00000 DYNA PRESS> 0.00000 -1278.99847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254600 UPDECI: Nonbond update at step 254620 UPDECI: Nonbond update at step 254640 UPDECI: Nonbond update at step 254660 UPDECI: Nonbond update at step 254680 DYNA> 254700 509.40000 -3744.30135 2048.15706 -5792.45841 300.18335 DYNA PROP> 21.24362 -3723.98728 2107.60023 20.31407 2381.60676 DYNA INTERN> 661.54942 950.09464 0.00000 401.44282 303.82270 DYNA EXTERN> -1850.24464 -3706.97594 0.00000 -2552.14741 0.00000 DYNA PRESS> 0.00000 -1587.73784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254700 UPDECI: Nonbond update at step 254720 UPDECI: Nonbond update at step 254740 UPDECI: Nonbond update at step 254760 UPDECI: Nonbond update at step 254780 DYNA> 254800 509.60000 -3743.79757 2015.82032 -5759.61789 295.44399 DYNA PROP> 21.55957 -3724.82120 2076.02242 18.97637 3454.89376 DYNA INTERN> 684.69966 969.06735 0.00000 418.50198 294.54040 DYNA EXTERN> -1866.88012 -3705.46778 0.00000 -2554.07939 0.00000 DYNA PRESS> 0.00000 -2303.26251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 254800 509.60000 -3743.79757 2015.82032 -5759.61789 295.44399 DYNA PROP> 21.55957 -3717.95525 2076.02242 25.84232 3454.89376 DYNA INTERN> 684.69966 969.06735 0.00000 418.50198 294.54040 DYNA EXTERN> -1866.88012 -3705.46778 0.00000 -2554.07939 0.00000 DYNA PRESS> 0.00000 -2303.26251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254800 UPDECI: Nonbond update at step 254820 UPDECI: Nonbond update at step 254840 UPDECI: Nonbond update at step 254860 UPDECI: Nonbond update at step 254880 DYNA> 254900 509.80000 -3744.06875 2045.96184 -5790.03059 299.86161 DYNA PROP> 21.54936 -3725.57429 2106.56819 18.49446 2955.40576 DYNA INTERN> 690.19790 944.20109 0.00000 383.20607 292.99951 DYNA EXTERN> -1866.54380 -3671.87454 0.00000 -2562.21680 0.00000 DYNA PRESS> 0.00000 -1970.27051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 254900 UPDECI: Nonbond update at step 254920 UPDECI: Nonbond update at step 254940 UPDECI: Nonbond update at step 254960 UPDECI: Nonbond update at step 254980 DYNA> 255000 510.00000 -3745.33710 2023.01323 -5768.35033 296.49820 DYNA PROP> 21.39861 -3726.10878 2083.29877 19.22833 3043.84720 DYNA INTERN> 693.11861 926.02532 0.00000 405.84554 307.08258 DYNA EXTERN> -1825.21642 -3712.92963 0.00000 -2562.27634 0.00000 DYNA PRESS> 0.00000 -2029.23147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 510.00000 -3744.70779 2048.73791 -5793.44570 300.26848 AVER PROP> 21.25921 -3724.96470 2107.96402 19.74310 2108.62592 AVER INTERN> 663.64262 958.83927 0.00000 394.75641 299.78352 AVER EXTERN> -1859.13565 -3709.25653 0.00000 -2542.07533 0.00000 AVER PRESS> 0.00000 -1405.75061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 510.00000 1.32933 25.39646 26.05015 3.72217 FLUC PROP> 0.23606 0.68957 24.70695 1.28064 666.78773 FLUC INTERN> 17.08087 20.99305 0.00000 13.29928 11.78663 FLUC EXTERN> 15.46695 24.09335 0.00000 14.92530 0.00000 FLUC PRESS> 0.00000 444.52516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.59331649E-04 4.59331649E-04 E AT STEP 0 : -3725.1946 -3725.1946 CORR. COEFFICIENT : 0.19229062 0.19229062 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 255000 510.00000 -3745.33710 2023.01323 -5768.35033 296.49820 DYNA PROP> 21.39861 -3724.64521 2083.29877 20.69189 3043.84720 DYNA INTERN> 693.11861 926.02532 0.00000 405.84554 307.08258 DYNA EXTERN> -1825.21642 -3712.92963 0.00000 -2562.27634 0.00000 DYNA PRESS> 0.00000 -2029.23147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255000 UPDECI: Nonbond update at step 255020 UPDECI: Nonbond update at step 255040 UPDECI: Nonbond update at step 255060 UPDECI: Nonbond update at step 255080 DYNA> 255100 510.20000 -3743.68219 2025.18674 -5768.86893 296.81675 DYNA PROP> 21.78165 -3726.18228 2086.95270 17.49991 2217.61067 DYNA INTERN> 688.12347 953.39820 0.00000 392.84831 304.79292 DYNA EXTERN> -1839.05598 -3719.27574 0.00000 -2549.70011 0.00000 DYNA PRESS> 0.00000 -1478.40711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255100 UPDECI: Nonbond update at step 255120 UPDECI: Nonbond update at step 255140 UPDECI: Nonbond update at step 255160 UPDECI: Nonbond update at step 255180 DYNA> 255200 510.40000 -3743.80913 2045.04665 -5788.85578 299.72748 DYNA PROP> 21.20891 -3725.86205 2105.27138 17.94708 2145.72919 DYNA INTERN> 654.59356 987.36099 0.00000 379.23831 297.18896 DYNA EXTERN> -1853.52335 -3701.77628 0.00000 -2551.93796 0.00000 DYNA PRESS> 0.00000 -1430.48612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 255200 510.40000 -3743.80913 2045.04665 -5788.85578 299.72748 DYNA PROP> 21.20891 -3727.66954 2105.27138 16.13959 2145.72919 DYNA INTERN> 654.59356 987.36099 0.00000 379.23831 297.18896 DYNA EXTERN> -1853.52335 -3701.77628 0.00000 -2551.93796 0.00000 DYNA PRESS> 0.00000 -1430.48612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255200 UPDECI: Nonbond update at step 255220 UPDECI: Nonbond update at step 255240 UPDECI: Nonbond update at step 255260 UPDECI: Nonbond update at step 255280 DYNA> 255300 510.60000 -3745.01519 2054.34212 -5799.35731 301.08984 DYNA PROP> 21.14975 -3724.52883 2112.82492 20.48637 1822.69575 DYNA INTERN> 655.03274 944.23085 0.00000 382.62278 323.70086 DYNA EXTERN> -1877.29369 -3689.98740 0.00000 -2537.66345 0.00000 DYNA PRESS> 0.00000 -1215.13050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255300 UPDECI: Nonbond update at step 255320 UPDECI: Nonbond update at step 255340 UPDECI: Nonbond update at step 255360 UPDECI: Nonbond update at step 255380 DYNA> 255400 510.80000 -3742.95441 2025.23565 -5768.19006 296.82392 DYNA PROP> 21.42741 -3723.98299 2084.79224 18.97142 1856.86957 DYNA INTERN> 677.73993 963.55773 0.00000 415.89458 302.98665 DYNA EXTERN> -1867.20178 -3733.31308 0.00000 -2527.85409 0.00000 DYNA PRESS> 0.00000 -1237.91305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 255400 510.80000 -3742.95441 2025.23565 -5768.19006 296.82392 DYNA PROP> 21.42741 -3726.42301 2084.79224 16.53140 1856.86957 DYNA INTERN> 677.73993 963.55773 0.00000 415.89458 302.98665 DYNA EXTERN> -1867.20178 -3733.31308 0.00000 -2527.85409 0.00000 DYNA PRESS> 0.00000 -1237.91305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255400 UPDECI: Nonbond update at step 255420 UPDECI: Nonbond update at step 255440 UPDECI: Nonbond update at step 255460 UPDECI: Nonbond update at step 255480 DYNA> 255500 511.00000 -3742.44128 2056.73556 -5799.17685 301.44063 DYNA PROP> 21.44863 -3723.53448 2116.70190 18.90680 1488.12582 DYNA INTERN> 672.77495 962.09425 0.00000 397.22725 294.57297 DYNA EXTERN> -1879.57874 -3713.39247 0.00000 -2532.87506 0.00000 DYNA PRESS> 0.00000 -992.08388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255500 UPDECI: Nonbond update at step 255520 UPDECI: Nonbond update at step 255540 UPDECI: Nonbond update at step 255560 UPDECI: Nonbond update at step 255580 DYNA> 255600 511.20000 -3742.39356 2043.31556 -5785.70913 299.47376 DYNA PROP> 21.47663 -3724.04068 2103.73851 18.35288 1484.95230 DYNA INTERN> 678.10529 955.56414 0.00000 396.68626 294.52617 DYNA EXTERN> -1859.45550 -3710.94463 0.00000 -2540.19088 0.00000 DYNA PRESS> 0.00000 -989.96820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 255600 511.20000 -3742.39356 2043.31556 -5785.70913 299.47376 DYNA PROP> 21.47663 -3722.28710 2103.73851 20.10646 1484.95230 DYNA INTERN> 678.10529 955.56414 0.00000 396.68626 294.52617 DYNA EXTERN> -1859.45550 -3710.94463 0.00000 -2540.19088 0.00000 DYNA PRESS> 0.00000 -989.96820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255600 UPDECI: Nonbond update at step 255620 UPDECI: Nonbond update at step 255640 UPDECI: Nonbond update at step 255660 UPDECI: Nonbond update at step 255680 DYNA> 255700 511.40000 -3742.06688 2040.61841 -5782.68529 299.07846 DYNA PROP> 21.63704 -3724.49848 2102.05428 17.56840 1150.46215 DYNA INTERN> 661.89107 970.58685 0.00000 394.80423 299.45974 DYNA EXTERN> -1842.25623 -3729.61065 0.00000 -2537.56029 0.00000 DYNA PRESS> 0.00000 -766.97477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255700 UPDECI: Nonbond update at step 255720 UPDECI: Nonbond update at step 255740 UPDECI: Nonbond update at step 255760 UPDECI: Nonbond update at step 255780 DYNA> 255800 511.60000 -3742.91354 2050.42830 -5793.34184 300.51622 DYNA PROP> 21.59048 -3724.07110 2111.33974 18.84243 2862.19937 DYNA INTERN> 684.05000 930.20166 0.00000 379.61312 310.45465 DYNA EXTERN> -1850.69712 -3709.59054 0.00000 -2537.37361 0.00000 DYNA PRESS> 0.00000 -1908.13292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 255800 511.60000 -3742.91354 2050.42830 -5793.34184 300.51622 DYNA PROP> 21.59048 -3727.26460 2111.33974 15.64893 2862.19937 DYNA INTERN> 684.05000 930.20166 0.00000 379.61312 310.45465 DYNA EXTERN> -1850.69712 -3709.59054 0.00000 -2537.37361 0.00000 DYNA PRESS> 0.00000 -1908.13292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255800 UPDECI: Nonbond update at step 255820 UPDECI: Nonbond update at step 255840 UPDECI: Nonbond update at step 255860 UPDECI: Nonbond update at step 255880 DYNA> 255900 511.80000 -3740.84973 1984.86950 -5725.71924 290.90775 DYNA PROP> 21.97052 -3723.80678 2047.76579 17.04296 2272.76234 DYNA INTERN> 711.53959 961.80972 0.00000 417.72420 313.27804 DYNA EXTERN> -1869.55051 -3714.52183 0.00000 -2545.99845 0.00000 DYNA PRESS> 0.00000 -1515.17490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 255900 UPDECI: Nonbond update at step 255920 UPDECI: Nonbond update at step 255940 UPDECI: Nonbond update at step 255960 UPDECI: Nonbond update at step 255980 DYNA> 256000 512.00000 -3743.30837 2021.30946 -5764.61783 296.24849 DYNA PROP> 21.69143 -3724.05092 2082.25073 19.25745 2337.00002 DYNA INTERN> 700.55575 909.71678 0.00000 399.10178 316.23249 DYNA EXTERN> -1817.33313 -3730.56665 0.00000 -2542.32484 0.00000 DYNA PRESS> 0.00000 -1558.00002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 512.00000 -3744.25874 2051.19952 -5795.45826 300.62926 AVER PROP> 21.32539 -3724.42802 2110.69541 19.83072 2068.90031 AVER INTERN> 667.78308 950.97402 0.00000 392.15500 305.05528 AVER EXTERN> -1855.03929 -3715.53415 0.00000 -2540.85220 0.00000 AVER PRESS> 0.00000 -1379.26687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 512.00000 1.37065 24.80024 25.47094 3.63479 FLUC PROP> 0.22757 0.86310 24.11826 1.18472 764.40406 FLUC INTERN> 17.81318 21.67015 0.00000 12.15107 11.60736 FLUC EXTERN> 19.14765 19.83325 0.00000 9.07857 0.00000 FLUC PRESS> 0.00000 509.60271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.28578036E-03 2.28578036E-03 E AT STEP 0 : -3725.5721 -3725.5721 CORR. COEFFICIENT : 0.76451239 0.76451239 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 256000 512.00000 -3743.30837 2021.30946 -5764.61783 296.24849 DYNA PROP> 21.69143 -3723.44696 2082.25073 19.86141 2337.00002 DYNA INTERN> 700.55575 909.71678 0.00000 399.10178 316.23249 DYNA EXTERN> -1817.33313 -3730.56665 0.00000 -2542.32484 0.00000 DYNA PRESS> 0.00000 -1558.00002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256000 UPDECI: Nonbond update at step 256020 UPDECI: Nonbond update at step 256040 UPDECI: Nonbond update at step 256060 UPDECI: Nonbond update at step 256080 DYNA> 256100 512.20000 -3744.71489 2021.87088 -5766.58577 296.33077 DYNA PROP> 21.24449 -3724.13870 2080.88206 20.57619 3304.38395 DYNA INTERN> 668.75845 945.22040 0.00000 395.84510 315.56105 DYNA EXTERN> -1849.37328 -3699.58117 0.00000 -2543.01631 0.00000 DYNA PRESS> 0.00000 -2202.92263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256100 UPDECI: Nonbond update at step 256120 UPDECI: Nonbond update at step 256140 UPDECI: Nonbond update at step 256160 UPDECI: Nonbond update at step 256180 DYNA> 256200 512.40000 -3742.79378 2012.20457 -5754.99835 294.91405 DYNA PROP> 21.54875 -3723.98626 2072.47401 18.80751 2531.69431 DYNA INTERN> 674.07971 965.76174 0.00000 385.65414 322.41288 DYNA EXTERN> -1859.70675 -3694.62872 0.00000 -2548.57135 0.00000 DYNA PRESS> 0.00000 -1687.79620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 256200 512.40000 -3742.79378 2012.20457 -5754.99835 294.91405 DYNA PROP> 21.54875 -3725.55544 2072.47401 17.23834 2531.69431 DYNA INTERN> 674.07971 965.76174 0.00000 385.65414 322.41288 DYNA EXTERN> -1859.70675 -3694.62872 0.00000 -2548.57135 0.00000 DYNA PRESS> 0.00000 -1687.79620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256200 UPDECI: Nonbond update at step 256220 UPDECI: Nonbond update at step 256240 UPDECI: Nonbond update at step 256260 UPDECI: Nonbond update at step 256280 DYNA> 256300 512.60000 -3744.93880 2092.78087 -5837.71968 306.72353 DYNA PROP> 21.27929 -3723.04751 2150.93036 21.89129 2116.11273 DYNA INTERN> 672.68177 889.00651 0.00000 395.61468 293.61058 DYNA EXTERN> -1845.27200 -3703.34611 0.00000 -2540.01511 0.00000 DYNA PRESS> 0.00000 -1410.74182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256300 UPDECI: Nonbond update at step 256320 UPDECI: Nonbond update at step 256340 UPDECI: Nonbond update at step 256360 UPDECI: Nonbond update at step 256380 DYNA> 256400 512.80000 -3742.75958 2048.73389 -5791.49347 300.26789 DYNA PROP> 21.55854 -3723.26273 2109.21964 19.49685 2302.95184 DYNA INTERN> 697.14172 951.18049 0.00000 388.21661 288.25267 DYNA EXTERN> -1858.24824 -3721.89314 0.00000 -2536.14357 0.00000 DYNA PRESS> 0.00000 -1535.30122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 256400 512.80000 -3742.75958 2048.73389 -5791.49347 300.26789 DYNA PROP> 21.55854 -3723.29765 2109.21964 19.46193 2302.95184 DYNA INTERN> 697.14172 951.18049 0.00000 388.21661 288.25267 DYNA EXTERN> -1858.24824 -3721.89314 0.00000 -2536.14357 0.00000 DYNA PRESS> 0.00000 -1535.30122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256400 UPDECI: Nonbond update at step 256420 UPDECI: Nonbond update at step 256440 UPDECI: Nonbond update at step 256460 UPDECI: Nonbond update at step 256480 DYNA> 256500 513.00000 -3741.00110 2050.58074 -5791.58184 300.53857 DYNA PROP> 21.73968 -3722.63961 2111.75204 18.36149 2441.30162 DYNA INTERN> 670.07969 965.00333 0.00000 390.87485 322.56022 DYNA EXTERN> -1877.59749 -3726.33626 0.00000 -2536.16619 0.00000 DYNA PRESS> 0.00000 -1627.53442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256500 UPDECI: Nonbond update at step 256520 UPDECI: Nonbond update at step 256540 UPDECI: Nonbond update at step 256560 UPDECI: Nonbond update at step 256580 DYNA> 256600 513.20000 -3741.98354 2038.45441 -5780.43795 298.76130 DYNA PROP> 21.43217 -3721.88038 2097.73600 20.10316 1734.66706 DYNA INTERN> 661.49630 983.37208 0.00000 416.49500 292.06416 DYNA EXTERN> -1851.40350 -3757.90755 0.00000 -2524.55444 0.00000 DYNA PRESS> 0.00000 -1156.44471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 256600 513.20000 -3741.98354 2038.45441 -5780.43795 298.76130 DYNA PROP> 21.43217 -3724.07554 2097.73600 17.90800 1734.66706 DYNA INTERN> 661.49630 983.37208 0.00000 416.49500 292.06416 DYNA EXTERN> -1851.40350 -3757.90755 0.00000 -2524.55444 0.00000 DYNA PRESS> 0.00000 -1156.44471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256600 UPDECI: Nonbond update at step 256620 UPDECI: Nonbond update at step 256640 UPDECI: Nonbond update at step 256660 UPDECI: Nonbond update at step 256680 DYNA> 256700 513.40000 -3742.05953 2053.55071 -5795.61024 300.97385 DYNA PROP> 21.49029 -3722.10862 2112.74515 19.95091 2843.85673 DYNA INTERN> 711.10023 896.15715 0.00000 416.45656 325.69533 DYNA EXTERN> -1865.11976 -3754.92967 0.00000 -2524.97007 0.00000 DYNA PRESS> 0.00000 -1895.90449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256700 UPDECI: Nonbond update at step 256720 UPDECI: Nonbond update at step 256740 UPDECI: Nonbond update at step 256760 UPDECI: Nonbond update at step 256780 DYNA> 256800 513.60000 -3742.12791 2085.49683 -5827.62474 305.65596 DYNA PROP> 21.52201 -3722.19466 2145.03567 19.93324 1112.91298 DYNA INTERN> 668.26945 950.53281 0.00000 395.43517 304.86885 DYNA EXTERN> -1874.45459 -3741.61882 0.00000 -2530.65761 0.00000 DYNA PRESS> 0.00000 -741.94199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 256800 513.60000 -3742.12791 2085.49683 -5827.62474 305.65596 DYNA PROP> 21.52201 -3721.62257 2145.03567 20.50534 1112.91298 DYNA INTERN> 668.26945 950.53281 0.00000 395.43517 304.86885 DYNA EXTERN> -1874.45459 -3741.61882 0.00000 -2530.65761 0.00000 DYNA PRESS> 0.00000 -741.94199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256800 UPDECI: Nonbond update at step 256820 UPDECI: Nonbond update at step 256840 UPDECI: Nonbond update at step 256860 UPDECI: Nonbond update at step 256880 DYNA> 256900 513.80000 -3743.33874 2020.62921 -5763.96795 296.14879 DYNA PROP> 21.37568 -3723.19173 2080.30957 20.14701 3740.06292 DYNA INTERN> 681.89522 957.28327 0.00000 415.53651 298.23506 DYNA EXTERN> -1861.55492 -3709.86771 0.00000 -2545.49537 0.00000 DYNA PRESS> 0.00000 -2493.37528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 256900 UPDECI: Nonbond update at step 256920 UPDECI: Nonbond update at step 256940 UPDECI: Nonbond update at step 256960 UPDECI: Nonbond update at step 256980 DYNA> 257000 514.00000 -3741.76450 2030.37826 -5772.14277 297.57764 DYNA PROP> 21.79152 -3723.61176 2092.16435 18.15274 1916.65883 DYNA INTERN> 674.97495 971.29431 0.00000 403.72271 290.06738 DYNA EXTERN> -1865.67849 -3709.98660 0.00000 -2536.53702 0.00000 DYNA PRESS> 0.00000 -1277.77256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 514.00000 -3742.85865 2045.90344 -5788.76208 299.85305 AVER PROP> 21.42402 -3722.97119 2105.56291 19.88746 2115.84848 AVER INTERN> 669.79572 950.89065 0.00000 398.22887 306.22776 AVER EXTERN> -1854.96060 -3723.35901 0.00000 -2535.58548 0.00000 AVER PRESS> 0.00000 -1410.56565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 514.00000 1.30677 23.65367 24.19458 3.46675 FLUC PROP> 0.22308 0.74120 22.98846 1.16801 748.15997 FLUC INTERN> 18.25535 21.03935 0.00000 13.02714 11.84290 FLUC EXTERN> 17.04861 16.33766 0.00000 9.34350 0.00000 FLUC PRESS> 0.00000 498.77332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52181427E-03 1.52181427E-03 E AT STEP 0 : -3723.7329 -3723.7329 CORR. COEFFICIENT : 0.59269824 0.59269824 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 257000 514.00000 -3741.76450 2030.37826 -5772.14277 297.57764 DYNA PROP> 21.79152 -3716.32513 2092.16435 25.43937 1916.65883 DYNA INTERN> 674.97495 971.29431 0.00000 403.72271 290.06738 DYNA EXTERN> -1865.67849 -3709.98660 0.00000 -2536.53702 0.00000 DYNA PRESS> 0.00000 -1277.77256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257000 UPDECI: Nonbond update at step 257020 UPDECI: Nonbond update at step 257040 UPDECI: Nonbond update at step 257060 UPDECI: Nonbond update at step 257080 DYNA> 257100 514.20000 -3743.91316 2100.86823 -5844.78139 307.90884 DYNA PROP> 21.44269 -3723.21770 2160.46981 20.69546 1699.98728 DYNA INTERN> 658.20844 943.60820 0.00000 375.26850 297.83787 DYNA EXTERN> -1856.37642 -3733.26200 0.00000 -2530.06599 0.00000 DYNA PRESS> 0.00000 -1133.32485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257100 UPDECI: Nonbond update at step 257120 UPDECI: Nonbond update at step 257140 UPDECI: Nonbond update at step 257160 UPDECI: Nonbond update at step 257180 DYNA> 257200 514.40000 -3743.22737 2050.37002 -5793.59739 300.50768 DYNA PROP> 21.37735 -3723.16366 2109.99386 20.06371 2956.38902 DYNA INTERN> 696.05327 950.27014 0.00000 410.96118 286.27802 DYNA EXTERN> -1844.87562 -3755.34108 0.00000 -2536.94330 0.00000 DYNA PRESS> 0.00000 -1970.92601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 257200 514.40000 -3743.22737 2050.37002 -5793.59739 300.50768 DYNA PROP> 21.37735 -3725.76074 2109.99386 17.46663 2956.38902 DYNA INTERN> 696.05327 950.27014 0.00000 410.96118 286.27802 DYNA EXTERN> -1844.87562 -3755.34108 0.00000 -2536.94330 0.00000 DYNA PRESS> 0.00000 -1970.92601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257200 UPDECI: Nonbond update at step 257220 UPDECI: Nonbond update at step 257240 UPDECI: Nonbond update at step 257260 UPDECI: Nonbond update at step 257280 DYNA> 257300 514.60000 -3743.21564 2013.64477 -5756.86042 295.12513 DYNA PROP> 21.40695 -3723.37527 2073.56823 19.84037 3025.96923 DYNA INTERN> 672.38702 987.62445 0.00000 401.14985 294.06821 DYNA EXTERN> -1870.30456 -3670.69502 0.00000 -2571.09037 0.00000 DYNA PRESS> 0.00000 -2017.31282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257300 UPDECI: Nonbond update at step 257320 UPDECI: Nonbond update at step 257340 UPDECI: Nonbond update at step 257360 UPDECI: Nonbond update at step 257380 DYNA> 257400 514.80000 -3743.01877 2024.47272 -5767.49149 296.71211 DYNA PROP> 21.50906 -3723.56820 2085.27111 19.45057 2101.71373 DYNA INTERN> 688.43529 967.98676 0.00000 383.12475 312.37027 DYNA EXTERN> -1829.69654 -3739.12101 0.00000 -2550.59101 0.00000 DYNA PRESS> 0.00000 -1401.14249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 257400 514.80000 -3743.01877 2024.47272 -5767.49149 296.71211 DYNA PROP> 21.50906 -3721.91669 2085.27111 21.10208 2101.71373 DYNA INTERN> 688.43529 967.98676 0.00000 383.12475 312.37027 DYNA EXTERN> -1829.69654 -3739.12101 0.00000 -2550.59101 0.00000 DYNA PRESS> 0.00000 -1401.14249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257400 UPDECI: Nonbond update at step 257420 UPDECI: Nonbond update at step 257440 UPDECI: Nonbond update at step 257460 UPDECI: Nonbond update at step 257480 DYNA> 257500 515.00000 -3743.34695 2046.32042 -5789.66737 299.91416 DYNA PROP> 21.68073 -3723.95147 2107.10278 19.39548 1436.99991 DYNA INTERN> 686.72163 958.08345 0.00000 370.60513 290.21472 DYNA EXTERN> -1789.33201 -3757.39531 0.00000 -2548.56498 0.00000 DYNA PRESS> 0.00000 -957.99994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257500 UPDECI: Nonbond update at step 257520 UPDECI: Nonbond update at step 257540 UPDECI: Nonbond update at step 257560 UPDECI: Nonbond update at step 257580 DYNA> 257600 515.20000 -3745.71004 2055.43894 -5801.14898 301.25060 DYNA PROP> 21.33028 -3724.27710 2114.14101 21.43294 1867.47067 DYNA INTERN> 683.29334 946.28565 0.00000 386.19710 284.81358 DYNA EXTERN> -1832.03576 -3716.97033 0.00000 -2552.73256 0.00000 DYNA PRESS> 0.00000 -1244.98044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99322 OLD TEMPERATURE - 301.2506 NEW TEMPERATURE - 297.1774 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608940E-02 -1.12755508E-02 51.595288 VELOCITY : -1.88043169E-14 -4.40730663E-14 7.49109408E-04 ANGULAR MOMENTUM : 15.769731 -88.655643 3.52060815E-09 KINETIC ENERGY : 7.95178348E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 257600 515.20000 -3773.50983 2027.63915 -5801.14898 297.17619 DYNA PROP> 21.33028 -3753.94521 2086.33231 19.56462 1863.85671 DYNA INTERN> 683.29334 946.28565 0.00000 386.19710 284.81358 DYNA EXTERN> -1832.03576 -3716.97033 0.00000 -2552.73256 0.00000 DYNA PRESS> 0.00000 -1242.57114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257600 UPDECI: Nonbond update at step 257620 UPDECI: Nonbond update at step 257640 UPDECI: Nonbond update at step 257660 UPDECI: Nonbond update at step 257680 DYNA> 257700 515.40000 -3771.84405 2066.46618 -5838.31023 302.86678 DYNA PROP> 21.50023 -3752.06323 2126.23748 19.78082 3200.60256 DYNA INTERN> 680.80230 921.14378 0.00000 393.58068 298.37349 DYNA EXTERN> -1872.79785 -3701.23645 0.00000 -2558.17618 0.00000 DYNA PRESS> 0.00000 -2133.73504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257700 UPDECI: Nonbond update at step 257720 UPDECI: Nonbond update at step 257740 UPDECI: Nonbond update at step 257760 UPDECI: Nonbond update at step 257780 DYNA> 257800 515.60000 -3770.01034 2030.37911 -5800.38945 297.57776 DYNA PROP> 21.53331 -3750.78156 2090.93634 19.22878 1803.61244 DYNA INTERN> 688.13030 947.43045 0.00000 364.81245 302.56207 DYNA EXTERN> -1833.71071 -3733.45179 0.00000 -2536.16221 0.00000 DYNA PRESS> 0.00000 -1202.40830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 257800 515.60000 -3770.01034 2030.37911 -5800.38945 297.57776 DYNA PROP> 21.53331 -3750.03725 2090.93634 19.97309 1803.61244 DYNA INTERN> 688.13030 947.43045 0.00000 364.81245 302.56207 DYNA EXTERN> -1833.71071 -3733.45179 0.00000 -2536.16221 0.00000 DYNA PRESS> 0.00000 -1202.40830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257800 UPDECI: Nonbond update at step 257820 UPDECI: Nonbond update at step 257840 UPDECI: Nonbond update at step 257860 UPDECI: Nonbond update at step 257880 DYNA> 257900 515.80000 -3770.65359 2007.56983 -5778.22343 294.23477 DYNA PROP> 21.62653 -3751.45040 2067.73855 19.20320 2269.88929 DYNA INTERN> 691.10851 932.69461 0.00000 382.00017 323.06190 DYNA EXTERN> -1841.14979 -3716.45595 0.00000 -2549.48289 0.00000 DYNA PRESS> 0.00000 -1513.25953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 257900 UPDECI: Nonbond update at step 257920 UPDECI: Nonbond update at step 257940 UPDECI: Nonbond update at step 257960 UPDECI: Nonbond update at step 257980 DYNA> 258000 516.00000 -3774.04378 2100.10576 -5874.14954 307.79709 DYNA PROP> 20.81799 -3750.82492 2156.54857 23.21886 2781.71644 DYNA INTERN> 660.51640 903.74863 0.00000 395.85347 300.46297 DYNA EXTERN> -1844.23174 -3754.70909 0.00000 -2535.79018 0.00000 DYNA PRESS> 0.00000 -1854.47762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 516.00000 -3754.63306 2046.61506 -5801.24812 299.95735 AVER PROP> 21.44118 -3734.66891 2106.50224 19.96415 2131.05720 AVER INTERN> 673.86726 956.05776 0.00000 384.07455 299.54154 AVER EXTERN> -1839.60093 -3728.27775 0.00000 -2546.91056 0.00000 AVER PRESS> 0.00000 -1420.70480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 516.00000 13.69231 26.85665 27.17515 3.93618 FLUC PROP> 0.22922 13.70213 26.29153 1.21788 673.69533 FLUC INTERN> 17.46540 20.16833 0.00000 13.09093 12.65306 FLUC EXTERN> 20.88611 25.33156 0.00000 9.80260 0.00000 FLUC PRESS> 0.00000 449.13022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.02588948E-02 -4.02588948E-02 E AT STEP 0 : -3714.5193 -3714.5193 CORR. COEFFICIENT : -0.84816982 -0.84816982 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 258000 516.00000 -3774.04378 2100.10576 -5874.14954 307.79709 DYNA PROP> 20.81799 -3754.91093 2156.54857 19.13284 2781.71644 DYNA INTERN> 660.51640 903.74863 0.00000 395.85347 300.46297 DYNA EXTERN> -1844.23174 -3754.70909 0.00000 -2535.79018 0.00000 DYNA PRESS> 0.00000 -1854.47762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258000 UPDECI: Nonbond update at step 258020 UPDECI: Nonbond update at step 258040 UPDECI: Nonbond update at step 258060 UPDECI: Nonbond update at step 258080 DYNA> 258100 516.20000 -3771.06202 2076.33835 -5847.40037 304.31367 DYNA PROP> 21.23116 -3750.53505 2134.70487 20.52697 2189.52327 DYNA INTERN> 656.67915 943.27466 0.00000 396.70550 306.21015 DYNA EXTERN> -1857.07605 -3768.82257 0.00000 -2524.37122 0.00000 DYNA PRESS> 0.00000 -1459.68218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258100 UPDECI: Nonbond update at step 258120 UPDECI: Nonbond update at step 258140 UPDECI: Nonbond update at step 258160 UPDECI: Nonbond update at step 258180 DYNA> 258200 516.40000 -3768.54326 2024.42595 -5792.96922 296.70525 DYNA PROP> 21.57619 -3750.44844 2085.02496 18.09482 2710.52279 DYNA INTERN> 709.27499 952.33752 0.00000 404.90962 277.74781 DYNA EXTERN> -1831.74697 -3781.03412 0.00000 -2524.45807 0.00000 DYNA PRESS> 0.00000 -1807.01520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 258200 516.40000 -3768.54326 2024.42595 -5792.96922 296.70525 DYNA PROP> 21.57619 -3748.25502 2085.02496 20.28824 2710.52279 DYNA INTERN> 709.27499 952.33752 0.00000 404.90962 277.74781 DYNA EXTERN> -1831.74697 -3781.03412 0.00000 -2524.45807 0.00000 DYNA PRESS> 0.00000 -1807.01520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258200 UPDECI: Nonbond update at step 258220 UPDECI: Nonbond update at step 258240 UPDECI: Nonbond update at step 258260 UPDECI: Nonbond update at step 258280 DYNA> 258300 516.60000 -3769.29574 2028.12199 -5797.41773 297.24695 DYNA PROP> 21.57315 -3750.58857 2088.31779 18.70717 2935.27732 DYNA INTERN> 703.83929 929.02407 0.00000 386.24816 305.90592 DYNA EXTERN> -1835.42323 -3748.69970 0.00000 -2538.31224 0.00000 DYNA PRESS> 0.00000 -1956.85155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258300 UPDECI: Nonbond update at step 258320 UPDECI: Nonbond update at step 258340 UPDECI: Nonbond update at step 258360 UPDECI: Nonbond update at step 258380 DYNA> 258400 516.80000 -3772.76557 2054.66591 -5827.43148 301.13730 DYNA PROP> 20.96217 -3751.26421 2112.28658 21.50136 2106.62598 DYNA INTERN> 643.20917 943.76532 0.00000 403.49372 307.99346 DYNA EXTERN> -1848.77499 -3731.10683 0.00000 -2546.01133 0.00000 DYNA PRESS> 0.00000 -1404.41732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 258400 516.80000 -3772.76557 2054.66591 -5827.43148 301.13730 DYNA PROP> 20.96217 -3758.58219 2112.28658 14.18338 2106.62598 DYNA INTERN> 643.20917 943.76532 0.00000 403.49372 307.99346 DYNA EXTERN> -1848.77499 -3731.10683 0.00000 -2546.01133 0.00000 DYNA PRESS> 0.00000 -1404.41732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258400 UPDECI: Nonbond update at step 258420 UPDECI: Nonbond update at step 258440 UPDECI: Nonbond update at step 258460 UPDECI: Nonbond update at step 258480 DYNA> 258500 517.00000 -3772.12434 2070.31904 -5842.44339 303.43146 DYNA PROP> 21.41281 -3752.18869 2129.70133 19.93565 2469.27463 DYNA INTERN> 688.16894 912.61967 0.00000 395.49972 303.04291 DYNA EXTERN> -1859.98060 -3736.57553 0.00000 -2545.21850 0.00000 DYNA PRESS> 0.00000 -1646.18309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258500 UPDECI: Nonbond update at step 258520 UPDECI: Nonbond update at step 258540 UPDECI: Nonbond update at step 258560 UPDECI: Nonbond update at step 258580 DYNA> 258600 517.20000 -3771.29510 2016.48040 -5787.77550 295.54073 DYNA PROP> 21.49347 -3751.99049 2076.15255 19.30461 2308.56022 DYNA INTERN> 681.45345 946.41554 0.00000 410.87180 301.11727 DYNA EXTERN> -1850.89140 -3726.64124 0.00000 -2550.10091 0.00000 DYNA PRESS> 0.00000 -1539.04014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 258600 517.20000 -3771.29510 2016.48040 -5787.77550 295.54073 DYNA PROP> 21.49347 -3752.13078 2076.15255 19.16432 2308.56022 DYNA INTERN> 681.45345 946.41554 0.00000 410.87180 301.11727 DYNA EXTERN> -1850.89140 -3726.64124 0.00000 -2550.10091 0.00000 DYNA PRESS> 0.00000 -1539.04014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258600 UPDECI: Nonbond update at step 258620 UPDECI: Nonbond update at step 258640 UPDECI: Nonbond update at step 258660 UPDECI: Nonbond update at step 258680 DYNA> 258700 517.40000 -3772.81640 2065.22993 -5838.04633 302.68559 DYNA PROP> 21.38099 -3752.55698 2124.24552 20.25942 3299.69041 DYNA INTERN> 687.19910 913.39863 0.00000 389.49905 290.54698 DYNA EXTERN> -1844.10277 -3706.39281 0.00000 -2568.19451 0.00000 DYNA PRESS> 0.00000 -2199.79360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258700 UPDECI: Nonbond update at step 258720 UPDECI: Nonbond update at step 258740 UPDECI: Nonbond update at step 258760 UPDECI: Nonbond update at step 258780 DYNA> 258800 517.60000 -3770.03112 2024.56079 -5794.59191 296.72501 DYNA PROP> 21.64459 -3751.63250 2085.03844 18.39862 1087.54386 DYNA INTERN> 690.35264 938.90921 0.00000 399.18096 294.81206 DYNA EXTERN> -1835.87196 -3722.62325 0.00000 -2559.35157 0.00000 DYNA PRESS> 0.00000 -725.02924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 258800 517.60000 -3770.03112 2024.56079 -5794.59191 296.72501 DYNA PROP> 21.64459 -3742.08497 2085.03844 27.94615 1087.54386 DYNA INTERN> 690.35264 938.90921 0.00000 399.18096 294.81206 DYNA EXTERN> -1835.87196 -3722.62325 0.00000 -2559.35157 0.00000 DYNA PRESS> 0.00000 -725.02924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258800 UPDECI: Nonbond update at step 258820 UPDECI: Nonbond update at step 258840 UPDECI: Nonbond update at step 258860 UPDECI: Nonbond update at step 258880 DYNA> 258900 517.80000 -3772.43326 2048.40879 -5820.84204 300.22024 DYNA PROP> 21.26311 -3751.13794 2106.45605 21.29531 1920.13558 DYNA INTERN> 666.05240 946.54856 0.00000 376.82626 320.74927 DYNA EXTERN> -1839.22369 -3736.76888 0.00000 -2555.02595 0.00000 DYNA PRESS> 0.00000 -1280.09038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 258900 UPDECI: Nonbond update at step 258920 UPDECI: Nonbond update at step 258940 UPDECI: Nonbond update at step 258960 UPDECI: Nonbond update at step 258980 DYNA> 259000 518.00000 -3771.27352 2066.68767 -5837.96119 302.89924 DYNA PROP> 21.58767 -3751.64020 2126.00317 19.63332 2151.14083 DYNA INTERN> 683.05597 895.99107 0.00000 370.41030 300.03156 DYNA EXTERN> -1807.60548 -3727.87258 0.00000 -2551.97203 0.00000 DYNA PRESS> 0.00000 -1434.09389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 518.00000 -3771.00537 2043.58215 -5814.58751 299.51283 AVER PROP> 21.36893 -3751.24538 2102.86205 19.75999 2088.68437 AVER INTERN> 672.84348 949.63026 0.00000 389.56173 304.08615 AVER EXTERN> -1844.80426 -3741.26619 0.00000 -2544.63867 0.00000 AVER PRESS> 0.00000 -1392.45625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 518.00000 1.40029 23.85629 24.67325 3.49644 FLUC PROP> 0.23280 0.71843 23.09209 1.30558 704.24954 FLUC INTERN> 17.63720 22.26869 0.00000 13.51738 12.09285 FLUC EXTERN> 17.43547 18.76428 0.00000 13.91095 0.00000 FLUC PRESS> 0.00000 469.49969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.68432055E-03 -1.68432055E-03 E AT STEP 0 : -3750.4024 -3750.4024 CORR. COEFFICIENT : -0.67678094 -0.67678094 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 259000 518.00000 -3771.27352 2066.68767 -5837.96119 302.89924 DYNA PROP> 21.58767 -3745.47002 2126.00317 25.80350 2151.14083 DYNA INTERN> 683.05597 895.99107 0.00000 370.41030 300.03156 DYNA EXTERN> -1807.60548 -3727.87258 0.00000 -2551.97203 0.00000 DYNA PRESS> 0.00000 -1434.09389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259000 UPDECI: Nonbond update at step 259020 UPDECI: Nonbond update at step 259040 UPDECI: Nonbond update at step 259060 UPDECI: Nonbond update at step 259080 DYNA> 259100 518.20000 -3771.02177 2026.50613 -5797.52790 297.01013 DYNA PROP> 21.52801 -3751.64141 2086.19680 19.38035 2878.77122 DYNA INTERN> 680.93413 935.05181 0.00000 392.24398 302.55906 DYNA EXTERN> -1862.97503 -3677.18069 0.00000 -2568.16116 0.00000 DYNA PRESS> 0.00000 -1919.18081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259100 UPDECI: Nonbond update at step 259120 UPDECI: Nonbond update at step 259140 UPDECI: Nonbond update at step 259160 UPDECI: Nonbond update at step 259180 DYNA> 259200 518.40000 -3770.96411 2008.39779 -5779.36189 294.35612 DYNA PROP> 21.43310 -3751.64873 2068.31071 19.31538 1959.13415 DYNA INTERN> 673.46119 947.08447 0.00000 408.54847 302.81291 DYNA EXTERN> -1798.52790 -3759.53397 0.00000 -2553.20706 0.00000 DYNA PRESS> 0.00000 -1306.08943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 259200 518.40000 -3770.96411 2008.39779 -5779.36189 294.35612 DYNA PROP> 21.43310 -3754.06587 2068.31071 16.89823 1959.13415 DYNA INTERN> 673.46119 947.08447 0.00000 408.54847 302.81291 DYNA EXTERN> -1798.52790 -3759.53397 0.00000 -2553.20706 0.00000 DYNA PRESS> 0.00000 -1306.08943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259200 UPDECI: Nonbond update at step 259220 UPDECI: Nonbond update at step 259240 UPDECI: Nonbond update at step 259260 UPDECI: Nonbond update at step 259280 DYNA> 259300 518.60000 -3770.54870 2036.08816 -5806.63687 298.41450 DYNA PROP> 21.24289 -3751.03157 2095.21720 19.51713 3490.79635 DYNA INTERN> 663.20457 964.15830 0.00000 421.62594 275.07290 DYNA EXTERN> -1857.62901 -3715.13635 0.00000 -2557.93320 0.00000 DYNA PRESS> 0.00000 -2327.19756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259300 UPDECI: Nonbond update at step 259320 UPDECI: Nonbond update at step 259340 UPDECI: Nonbond update at step 259360 UPDECI: Nonbond update at step 259380 DYNA> 259400 518.80000 -3768.88702 2005.26681 -5774.15383 293.89724 DYNA PROP> 21.42039 -3750.48419 2064.84285 18.40282 2511.05436 DYNA INTERN> 683.92843 957.39049 0.00000 388.92757 299.74793 DYNA EXTERN> -1834.71980 -3730.01307 0.00000 -2539.41537 0.00000 DYNA PRESS> 0.00000 -1674.03624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 259400 518.80000 -3768.88702 2005.26681 -5774.15383 293.89724 DYNA PROP> 21.42039 -3745.10908 2064.84285 23.77794 2511.05436 DYNA INTERN> 683.92843 957.39049 0.00000 388.92757 299.74793 DYNA EXTERN> -1834.71980 -3730.01307 0.00000 -2539.41537 0.00000 DYNA PRESS> 0.00000 -1674.03624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259400 UPDECI: Nonbond update at step 259420 UPDECI: Nonbond update at step 259440 UPDECI: Nonbond update at step 259460 UPDECI: Nonbond update at step 259480 DYNA> 259500 519.00000 -3771.06335 2037.57823 -5808.64158 298.63288 DYNA PROP> 20.93331 -3749.93055 2094.23497 21.13280 1921.45232 DYNA INTERN> 645.58911 921.68243 0.00000 389.61565 314.32984 DYNA EXTERN> -1826.10945 -3718.32683 0.00000 -2535.42233 0.00000 DYNA PRESS> 0.00000 -1280.96822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259500 UPDECI: Nonbond update at step 259520 UPDECI: Nonbond update at step 259540 UPDECI: Nonbond update at step 259560 UPDECI: Nonbond update at step 259580 DYNA> 259600 519.20000 -3768.45298 1987.08682 -5755.53980 291.23273 DYNA PROP> 21.53903 -3750.08093 2046.99449 18.37205 2203.97124 DYNA INTERN> 683.88360 995.94926 0.00000 408.42514 281.76443 DYNA EXTERN> -1849.52318 -3723.83730 0.00000 -2552.20173 0.00000 DYNA PRESS> 0.00000 -1469.31416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 259600 519.20000 -3768.45298 1987.08682 -5755.53980 291.23273 DYNA PROP> 21.53903 -3746.80476 2046.99449 21.64823 2203.97124 DYNA INTERN> 683.88360 995.94926 0.00000 408.42514 281.76443 DYNA EXTERN> -1849.52318 -3723.83730 0.00000 -2552.20173 0.00000 DYNA PRESS> 0.00000 -1469.31416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259600 UPDECI: Nonbond update at step 259620 UPDECI: Nonbond update at step 259640 UPDECI: Nonbond update at step 259660 UPDECI: Nonbond update at step 259680 DYNA> 259700 519.40000 -3772.17851 2067.42376 -5839.60227 303.00712 DYNA PROP> 20.89248 -3750.95692 2124.53328 21.22159 838.08232 DYNA INTERN> 634.77005 946.18488 0.00000 357.73072 321.04812 DYNA EXTERN> -1815.37174 -3715.94131 0.00000 -2568.02300 0.00000 DYNA PRESS> 0.00000 -558.72155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259700 UPDECI: Nonbond update at step 259720 UPDECI: Nonbond update at step 259740 UPDECI: Nonbond update at step 259760 UPDECI: Nonbond update at step 259780 DYNA> 259800 519.60000 -3769.66632 2037.40642 -5807.07273 298.60770 DYNA PROP> 21.50765 -3750.60199 2097.00065 19.06433 2116.85243 DYNA INTERN> 686.58099 946.50237 0.00000 374.39437 305.70860 DYNA EXTERN> -1856.00334 -3702.35351 0.00000 -2561.90222 0.00000 DYNA PRESS> 0.00000 -1411.23495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 259800 519.60000 -3769.66632 2037.40642 -5807.07273 298.60770 DYNA PROP> 21.50765 -3749.84039 2097.00065 19.82592 2116.85243 DYNA INTERN> 686.58099 946.50237 0.00000 374.39437 305.70860 DYNA EXTERN> -1856.00334 -3702.35351 0.00000 -2561.90222 0.00000 DYNA PRESS> 0.00000 -1411.23495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259800 UPDECI: Nonbond update at step 259820 UPDECI: Nonbond update at step 259840 UPDECI: Nonbond update at step 259860 UPDECI: Nonbond update at step 259880 DYNA> 259900 519.80000 -3769.85274 2026.87742 -5796.73015 297.06454 DYNA PROP> 21.24407 -3750.68007 2085.36739 19.17267 3306.48270 DYNA INTERN> 673.68006 939.06028 0.00000 362.32061 311.11395 DYNA EXTERN> -1826.44172 -3701.72035 0.00000 -2554.74299 0.00000 DYNA PRESS> 0.00000 -2204.32180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 259900 UPDECI: Nonbond update at step 259920 UPDECI: Nonbond update at step 259940 UPDECI: Nonbond update at step 259960 UPDECI: Nonbond update at step 259980 DYNA> 260000 520.00000 -3769.06528 2010.46691 -5779.53219 294.65938 DYNA PROP> 21.26678 -3750.66854 2069.72394 18.39675 1089.19590 DYNA INTERN> 646.69806 934.73675 0.00000 376.93251 348.76451 DYNA EXTERN> -1784.80451 -3745.19965 0.00000 -2556.65987 0.00000 DYNA PRESS> 0.00000 -726.13060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 520.00000 -3770.32397 2036.05282 -5806.37679 298.40932 AVER PROP> 21.27987 -3750.73342 2094.82859 19.59054 2154.94194 AVER INTERN> 665.85685 945.48027 0.00000 391.67052 302.42410 AVER EXTERN> -1833.91960 -3723.35118 0.00000 -2554.53776 0.00000 AVER PRESS> 0.00000 -1436.62796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 520.00000 1.25217 23.65594 24.34087 3.46708 FLUC PROP> 0.22505 0.55053 23.03287 1.18709 702.22233 FLUC INTERN> 17.58901 21.39675 0.00000 16.37899 12.35030 FLUC EXTERN> 17.88390 20.91228 0.00000 10.09341 0.00000 FLUC PRESS> 0.00000 468.14822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37719969E-03 1.37719969E-03 E AT STEP 0 : -3751.4227 -3751.4227 CORR. COEFFICIENT : 0.72214361 0.72214361 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 260000 520.00000 -3769.06528 2010.46691 -5779.53219 294.65938 DYNA PROP> 21.26678 -3745.27009 2069.72394 23.79519 1089.19590 DYNA INTERN> 646.69806 934.73675 0.00000 376.93251 348.76451 DYNA EXTERN> -1784.80451 -3745.19965 0.00000 -2556.65987 0.00000 DYNA PRESS> 0.00000 -726.13060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260000 UPDECI: Nonbond update at step 260020 UPDECI: Nonbond update at step 260040 UPDECI: Nonbond update at step 260060 UPDECI: Nonbond update at step 260080 DYNA> 260100 520.20000 -3769.64663 2021.22651 -5790.87313 296.23633 DYNA PROP> 21.26745 -3750.29305 2079.71007 19.35357 1668.76259 DYNA INTERN> 670.77763 949.70394 0.00000 385.59515 299.80120 DYNA EXTERN> -1805.38612 -3733.73574 0.00000 -2557.62920 0.00000 DYNA PRESS> 0.00000 -1112.50839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260100 UPDECI: Nonbond update at step 260120 UPDECI: Nonbond update at step 260140 UPDECI: Nonbond update at step 260160 UPDECI: Nonbond update at step 260180 DYNA> 260200 520.40000 -3769.78437 2062.77740 -5832.56177 302.32614 DYNA PROP> 21.08288 -3750.21126 2121.32951 19.57311 1994.19040 DYNA INTERN> 653.25208 919.79663 0.00000 391.48998 308.60599 DYNA EXTERN> -1845.09094 -3700.97749 0.00000 -2559.63801 0.00000 DYNA PRESS> 0.00000 -1329.46027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 260200 520.40000 -3769.78437 2062.77740 -5832.56177 302.32614 DYNA PROP> 21.08288 -3746.34958 2121.32951 23.43479 1994.19040 DYNA INTERN> 653.25208 919.79663 0.00000 391.48998 308.60599 DYNA EXTERN> -1845.09094 -3700.97749 0.00000 -2559.63801 0.00000 DYNA PRESS> 0.00000 -1329.46027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260200 UPDECI: Nonbond update at step 260220 UPDECI: Nonbond update at step 260240 UPDECI: Nonbond update at step 260260 UPDECI: Nonbond update at step 260280 DYNA> 260300 520.60000 -3771.21849 2051.69318 -5822.91167 300.70161 DYNA PROP> 20.90138 -3749.97335 2108.67435 21.24515 574.20082 DYNA INTERN> 639.54706 922.04799 0.00000 377.62184 313.03506 DYNA EXTERN> -1823.52727 -3708.11557 0.00000 -2543.52079 0.00000 DYNA PRESS> 0.00000 -382.80055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260300 UPDECI: Nonbond update at step 260320 UPDECI: Nonbond update at step 260340 UPDECI: Nonbond update at step 260360 UPDECI: Nonbond update at step 260380 DYNA> 260400 520.80000 -3769.77860 2037.96517 -5807.74377 298.68959 DYNA PROP> 21.21791 -3749.75305 2096.24224 20.02555 1808.97725 DYNA INTERN> 644.15546 983.01192 0.00000 379.37134 279.54114 DYNA EXTERN> -1841.32049 -3706.55316 0.00000 -2545.94997 0.00000 DYNA PRESS> 0.00000 -1205.98483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 260400 520.80000 -3769.77860 2037.96517 -5807.74377 298.68959 DYNA PROP> 21.21791 -3746.61266 2096.24224 23.16594 1808.97725 DYNA INTERN> 644.15546 983.01192 0.00000 379.37134 279.54114 DYNA EXTERN> -1841.32049 -3706.55316 0.00000 -2545.94997 0.00000 DYNA PRESS> 0.00000 -1205.98483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260400 UPDECI: Nonbond update at step 260420 UPDECI: Nonbond update at step 260440 UPDECI: Nonbond update at step 260460 UPDECI: Nonbond update at step 260480 DYNA> 260500 521.00000 -3767.68733 2041.15705 -5808.84438 299.15741 DYNA PROP> 21.35792 -3749.02860 2100.71765 18.65873 1758.70788 DYNA INTERN> 659.69709 981.90648 0.00000 374.97545 307.92831 DYNA EXTERN> -1877.13619 -3705.87330 0.00000 -2550.34221 0.00000 DYNA PRESS> 0.00000 -1172.47192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260500 UPDECI: Nonbond update at step 260520 UPDECI: Nonbond update at step 260540 UPDECI: Nonbond update at step 260560 UPDECI: Nonbond update at step 260580 DYNA> 260600 521.20000 -3767.77229 2039.38003 -5807.15232 298.89696 DYNA PROP> 21.38449 -3748.44413 2098.38255 19.32816 1423.59677 DYNA INTERN> 668.92696 941.40911 0.00000 380.72648 302.95973 DYNA EXTERN> -1835.38996 -3718.62700 0.00000 -2547.15765 0.00000 DYNA PRESS> 0.00000 -949.06451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 260600 521.20000 -3767.77229 2039.38003 -5807.15232 298.89696 DYNA PROP> 21.38449 -3749.93286 2098.38255 17.83943 1423.59677 DYNA INTERN> 668.92696 941.40911 0.00000 380.72648 302.95973 DYNA EXTERN> -1835.38996 -3718.62700 0.00000 -2547.15765 0.00000 DYNA PRESS> 0.00000 -949.06451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260600 UPDECI: Nonbond update at step 260620 UPDECI: Nonbond update at step 260640 UPDECI: Nonbond update at step 260660 UPDECI: Nonbond update at step 260680 DYNA> 260700 521.40000 -3767.72548 2050.08224 -5817.80772 300.46551 DYNA PROP> 21.52698 -3748.38722 2109.43619 19.33826 1772.51532 DYNA INTERN> 686.57898 920.17909 0.00000 377.90503 314.35699 DYNA EXTERN> -1866.02089 -3704.63562 0.00000 -2546.17130 0.00000 DYNA PRESS> 0.00000 -1181.67688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260700 UPDECI: Nonbond update at step 260720 UPDECI: Nonbond update at step 260740 UPDECI: Nonbond update at step 260760 UPDECI: Nonbond update at step 260780 DYNA> 260800 521.60000 -3767.48872 2031.66568 -5799.15440 297.76633 DYNA PROP> 21.45009 -3748.39099 2091.20025 19.09773 1824.71754 DYNA INTERN> 682.95312 938.51658 0.00000 386.75577 314.16249 DYNA EXTERN> -1860.89875 -3726.38250 0.00000 -2534.26110 0.00000 DYNA PRESS> 0.00000 -1216.47836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 260800 521.60000 -3767.48872 2031.66568 -5799.15440 297.76633 DYNA PROP> 21.45009 -3750.30231 2091.20025 17.18641 1824.71754 DYNA INTERN> 682.95312 938.51658 0.00000 386.75577 314.16249 DYNA EXTERN> -1860.89875 -3726.38250 0.00000 -2534.26110 0.00000 DYNA PRESS> 0.00000 -1216.47836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260800 UPDECI: Nonbond update at step 260820 UPDECI: Nonbond update at step 260840 UPDECI: Nonbond update at step 260860 UPDECI: Nonbond update at step 260880 DYNA> 260900 521.80000 -3770.66050 2053.88308 -5824.54358 301.02257 DYNA PROP> 21.07385 -3749.33339 2111.62497 21.32711 2374.64917 DYNA INTERN> 648.57013 940.19771 0.00000 399.19886 294.47900 DYNA EXTERN> -1834.05093 -3720.06420 0.00000 -2552.87417 0.00000 DYNA PRESS> 0.00000 -1583.09944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260900 UPDECI: Nonbond update at step 260920 UPDECI: Nonbond update at step 260940 UPDECI: Nonbond update at step 260960 UPDECI: Nonbond update at step 260980 DYNA> 261000 522.00000 -3770.08189 2045.58115 -5815.66304 299.80581 DYNA PROP> 21.39570 -3750.29529 2105.09769 19.78659 2955.34764 DYNA INTERN> 659.79749 937.46907 0.00000 386.31332 304.86693 DYNA EXTERN> -1823.82334 -3718.80972 0.00000 -2561.47679 0.00000 DYNA PRESS> 0.00000 -1970.23176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 522.00000 -3769.03501 2033.83850 -5802.87351 298.08478 AVER PROP> 21.24949 -3749.45732 2092.57964 19.57770 1973.02770 AVER INTERN> 664.17967 941.45915 0.00000 383.88034 307.30563 AVER EXTERN> -1831.39388 -3718.77849 0.00000 -2549.52592 0.00000 AVER PRESS> 0.00000 -1315.35180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 522.00000 1.18428 25.05859 25.49799 3.67265 FLUC PROP> 0.20543 0.74267 24.53446 1.05072 740.96653 FLUC INTERN> 17.51453 20.00997 0.00000 9.82010 11.86610 FLUC EXTERN> 19.43784 14.33148 0.00000 8.91312 0.00000 FLUC PRESS> 0.00000 493.97769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.48270331E-03 1.48270331E-03 E AT STEP 0 : -3750.1994 -3750.1994 CORR. COEFFICIENT : 0.57632491 0.57632491 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 261000 522.00000 -3770.08189 2045.58115 -5815.66304 299.80581 DYNA PROP> 21.39570 -3755.00731 2105.09769 15.07458 2955.34764 DYNA INTERN> 659.79749 937.46907 0.00000 386.31332 304.86693 DYNA EXTERN> -1823.82334 -3718.80972 0.00000 -2561.47679 0.00000 DYNA PRESS> 0.00000 -1970.23176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261000 UPDECI: Nonbond update at step 261020 UPDECI: Nonbond update at step 261040 UPDECI: Nonbond update at step 261060 UPDECI: Nonbond update at step 261080 DYNA> 261100 522.20000 -3768.55456 2031.96316 -5800.51773 297.80992 DYNA PROP> 21.66694 -3750.27118 2092.79491 18.28339 2050.70629 DYNA INTERN> 696.71265 921.11652 0.00000 380.45153 316.15130 DYNA EXTERN> -1810.64088 -3737.45771 0.00000 -2566.85113 0.00000 DYNA PRESS> 0.00000 -1367.13753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261100 UPDECI: Nonbond update at step 261120 UPDECI: Nonbond update at step 261140 UPDECI: Nonbond update at step 261160 UPDECI: Nonbond update at step 261180 DYNA> 261200 522.40000 -3770.92497 2039.22392 -5810.14889 298.87408 DYNA PROP> 21.14650 -3749.66011 2097.36321 21.26486 2423.74351 DYNA INTERN> 673.17765 945.03380 0.00000 364.44083 321.12475 DYNA EXTERN> -1822.36933 -3717.88886 0.00000 -2573.66773 0.00000 DYNA PRESS> 0.00000 -1615.82901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 261200 522.40000 -3770.92497 2039.22392 -5810.14889 298.87408 DYNA PROP> 21.14650 -3747.48006 2097.36321 23.44491 2423.74351 DYNA INTERN> 673.17765 945.03380 0.00000 364.44083 321.12475 DYNA EXTERN> -1822.36933 -3717.88886 0.00000 -2573.66773 0.00000 DYNA PRESS> 0.00000 -1615.82901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261200 UPDECI: Nonbond update at step 261220 UPDECI: Nonbond update at step 261240 UPDECI: Nonbond update at step 261260 UPDECI: Nonbond update at step 261280 DYNA> 261300 522.60000 -3770.08605 2066.57653 -5836.66258 302.88295 DYNA PROP> 21.52410 -3749.67217 2125.96573 20.41388 2346.66613 DYNA INTERN> 675.97065 928.77316 0.00000 369.91757 299.29949 DYNA EXTERN> -1821.40114 -3712.09578 0.00000 -2577.12653 0.00000 DYNA PRESS> 0.00000 -1564.44409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261300 UPDECI: Nonbond update at step 261320 UPDECI: Nonbond update at step 261340 UPDECI: Nonbond update at step 261360 UPDECI: Nonbond update at step 261380 DYNA> 261400 522.80000 -3768.15179 2008.16237 -5776.31417 294.32162 DYNA PROP> 21.71440 -3749.91335 2069.38820 18.23844 3237.79552 DYNA INTERN> 683.33864 975.50870 0.00000 389.78720 289.49964 DYNA EXTERN> -1839.49170 -3704.91875 0.00000 -2570.03791 0.00000 DYNA PRESS> 0.00000 -2158.53035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 261400 522.80000 -3768.15179 2008.16237 -5776.31417 294.32162 DYNA PROP> 21.71440 -3751.93224 2069.38820 16.21955 3237.79552 DYNA INTERN> 683.33864 975.50870 0.00000 389.78720 289.49964 DYNA EXTERN> -1839.49170 -3704.91875 0.00000 -2570.03791 0.00000 DYNA PRESS> 0.00000 -2158.53035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261400 UPDECI: Nonbond update at step 261420 UPDECI: Nonbond update at step 261440 UPDECI: Nonbond update at step 261460 UPDECI: Nonbond update at step 261480 DYNA> 261500 523.00000 -3770.66127 2011.54914 -5782.21041 294.81799 DYNA PROP> 21.16958 -3749.47832 2069.41725 21.18295 1148.47701 DYNA INTERN> 662.20264 991.06484 0.00000 384.46189 274.74435 DYNA EXTERN> -1837.10057 -3693.04684 0.00000 -2564.53672 0.00000 DYNA PRESS> 0.00000 -765.65134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261500 UPDECI: Nonbond update at step 261520 UPDECI: Nonbond update at step 261540 UPDECI: Nonbond update at step 261560 UPDECI: Nonbond update at step 261580 DYNA> 261600 523.20000 -3771.27915 2081.44692 -5852.72606 305.06240 DYNA PROP> 21.19036 -3749.89381 2138.94997 21.38534 3380.51799 DYNA INTERN> 689.22454 897.22549 0.00000 402.21613 294.47302 DYNA EXTERN> -1846.64784 -3715.33325 0.00000 -2573.88416 0.00000 DYNA PRESS> 0.00000 -2253.67866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 261600 523.20000 -3771.27915 2081.44692 -5852.72606 305.06240 DYNA PROP> 21.19036 -3749.23851 2138.94997 22.04064 3380.51799 DYNA INTERN> 689.22454 897.22549 0.00000 402.21613 294.47302 DYNA EXTERN> -1846.64784 -3715.33325 0.00000 -2573.88416 0.00000 DYNA PRESS> 0.00000 -2253.67866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261600 UPDECI: Nonbond update at step 261620 UPDECI: Nonbond update at step 261640 UPDECI: Nonbond update at step 261660 UPDECI: Nonbond update at step 261680 DYNA> 261700 523.40000 -3769.64407 2025.21964 -5794.86371 296.82158 DYNA PROP> 21.25170 -3749.58376 2084.26884 20.06031 1081.54167 DYNA INTERN> 669.72646 946.23491 0.00000 388.47417 297.27542 DYNA EXTERN> -1842.41320 -3694.47244 0.00000 -2559.68902 0.00000 DYNA PRESS> 0.00000 -721.02778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261700 UPDECI: Nonbond update at step 261720 UPDECI: Nonbond update at step 261740 UPDECI: Nonbond update at step 261760 UPDECI: Nonbond update at step 261780 DYNA> 261800 523.60000 -3769.48326 2069.30856 -5838.79182 303.28337 DYNA PROP> 21.20413 -3749.09766 2127.79432 20.38559 2143.21271 DYNA INTERN> 673.67244 912.96155 0.00000 409.69475 284.03896 DYNA EXTERN> -1849.04376 -3696.38391 0.00000 -2573.73184 0.00000 DYNA PRESS> 0.00000 -1428.80848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 261800 523.60000 -3769.48326 2069.30856 -5838.79182 303.28337 DYNA PROP> 21.20413 -3754.96346 2127.79432 14.51979 2143.21271 DYNA INTERN> 673.67244 912.96155 0.00000 409.69475 284.03896 DYNA EXTERN> -1849.04376 -3696.38391 0.00000 -2573.73184 0.00000 DYNA PRESS> 0.00000 -1428.80848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261800 UPDECI: Nonbond update at step 261820 UPDECI: Nonbond update at step 261840 UPDECI: Nonbond update at step 261860 UPDECI: Nonbond update at step 261880 DYNA> 261900 523.80000 -3768.87913 2005.26990 -5774.14903 293.89769 DYNA PROP> 21.33923 -3749.41727 2064.50628 19.46185 1822.18795 DYNA INTERN> 675.49485 949.23326 0.00000 393.99101 302.06887 DYNA EXTERN> -1846.73579 -3691.62905 0.00000 -2556.57217 0.00000 DYNA PRESS> 0.00000 -1214.79196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 261900 UPDECI: Nonbond update at step 261920 UPDECI: Nonbond update at step 261940 UPDECI: Nonbond update at step 261960 UPDECI: Nonbond update at step 261980 DYNA> 262000 524.00000 -3768.49300 2032.34545 -5800.83844 297.86595 DYNA PROP> 21.32931 -3749.19834 2091.69323 19.29465 1106.88026 DYNA INTERN> 656.60115 975.51387 0.00000 359.84740 304.63984 DYNA EXTERN> -1853.63377 -3686.42737 0.00000 -2557.37957 0.00000 DYNA PRESS> 0.00000 -737.92018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 524.00000 -3769.39414 2035.40553 -5804.79966 298.31445 AVER PROP> 21.38462 -3749.59584 2094.78878 19.79830 2138.11020 AVER INTERN> 673.06453 941.65283 0.00000 384.87552 304.43502 AVER EXTERN> -1832.40601 -3709.98780 0.00000 -2566.43374 0.00000 AVER PRESS> 0.00000 -1425.40680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 524.00000 1.28653 24.06924 24.93942 3.52765 FLUC PROP> 0.24936 0.36511 23.26290 1.34870 626.61820 FLUC INTERN> 18.05236 19.90435 0.00000 14.05017 11.80089 FLUC EXTERN> 19.81611 17.42976 0.00000 5.77386 0.00000 FLUC PRESS> 0.00000 417.74546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.93369933E-04 8.93369933E-04 E AT STEP 0 : -3750.0430 -3750.0430 CORR. COEFFICIENT : 0.70633605 0.70633605 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 262000 524.00000 -3768.49300 2032.34545 -5800.83844 297.86595 DYNA PROP> 21.32931 -3740.41714 2091.69323 28.07585 1106.88026 DYNA INTERN> 656.60115 975.51387 0.00000 359.84740 304.63984 DYNA EXTERN> -1853.63377 -3686.42737 0.00000 -2557.37957 0.00000 DYNA PRESS> 0.00000 -737.92018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262000 UPDECI: Nonbond update at step 262020 UPDECI: Nonbond update at step 262040 UPDECI: Nonbond update at step 262060 UPDECI: Nonbond update at step 262080 DYNA> 262100 524.20000 -3769.79069 2044.04409 -5813.83478 299.58054 DYNA PROP> 21.24857 -3749.32278 2102.64817 20.46791 2671.19368 DYNA INTERN> 662.87272 964.19409 0.00000 370.08502 311.66262 DYNA EXTERN> -1855.87944 -3695.30772 0.00000 -2571.46208 0.00000 DYNA PRESS> 0.00000 -1780.79578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262100 UPDECI: Nonbond update at step 262120 UPDECI: Nonbond update at step 262140 UPDECI: Nonbond update at step 262160 UPDECI: Nonbond update at step 262180 DYNA> 262200 524.40000 -3769.01615 2040.39481 -5809.41096 299.04569 DYNA PROP> 21.29630 -3749.11465 2099.39784 19.90150 2693.93337 DYNA INTERN> 656.25974 954.36400 0.00000 384.47808 298.05370 DYNA EXTERN> -1818.05529 -3716.62561 0.00000 -2567.88559 0.00000 DYNA PRESS> 0.00000 -1795.95558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 262200 524.40000 -3769.01615 2040.39481 -5809.41096 299.04569 DYNA PROP> 21.29630 -3744.89036 2099.39784 24.12579 2693.93337 DYNA INTERN> 656.25974 954.36400 0.00000 384.47808 298.05370 DYNA EXTERN> -1818.05529 -3716.62561 0.00000 -2567.88559 0.00000 DYNA PRESS> 0.00000 -1795.95558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262200 UPDECI: Nonbond update at step 262220 UPDECI: Nonbond update at step 262240 UPDECI: Nonbond update at step 262260 UPDECI: Nonbond update at step 262280 DYNA> 262300 524.60000 -3767.97484 2042.39830 -5810.37314 299.33933 DYNA PROP> 21.43373 -3748.86872 2102.53232 19.10612 3636.85612 DYNA INTERN> 679.86983 932.06008 0.00000 384.01721 301.34776 DYNA EXTERN> -1853.09417 -3684.98989 0.00000 -2569.58397 0.00000 DYNA PRESS> 0.00000 -2424.57074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262300 UPDECI: Nonbond update at step 262320 UPDECI: Nonbond update at step 262340 UPDECI: Nonbond update at step 262360 UPDECI: Nonbond update at step 262380 DYNA> 262400 524.80000 -3766.93235 2018.68460 -5785.61695 295.86378 DYNA PROP> 21.70937 -3748.74602 2079.82444 18.18632 3280.66582 DYNA INTERN> 704.54533 922.64214 0.00000 377.03540 316.37329 DYNA EXTERN> -1853.00666 -3692.00973 0.00000 -2561.19673 0.00000 DYNA PRESS> 0.00000 -2187.11054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 262400 524.80000 -3766.93235 2018.68460 -5785.61695 295.86378 DYNA PROP> 21.70937 -3745.95862 2079.82444 20.97373 3280.66582 DYNA INTERN> 704.54533 922.64214 0.00000 377.03540 316.37329 DYNA EXTERN> -1853.00666 -3692.00973 0.00000 -2561.19673 0.00000 DYNA PRESS> 0.00000 -2187.11054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262400 UPDECI: Nonbond update at step 262420 UPDECI: Nonbond update at step 262440 UPDECI: Nonbond update at step 262460 UPDECI: Nonbond update at step 262480 DYNA> 262500 525.00000 -3767.34851 2041.66596 -5809.01447 299.23199 DYNA PROP> 21.46883 -3748.32929 2101.64178 19.01923 1291.01210 DYNA INTERN> 659.58605 944.71282 0.00000 372.02535 289.01371 DYNA EXTERN> -1835.96513 -3695.10151 0.00000 -2543.28577 0.00000 DYNA PRESS> 0.00000 -860.67473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262500 UPDECI: Nonbond update at step 262520 UPDECI: Nonbond update at step 262540 UPDECI: Nonbond update at step 262560 UPDECI: Nonbond update at step 262580 DYNA> 262600 525.20000 -3768.28971 2023.17183 -5791.46154 296.52144 DYNA PROP> 21.36842 -3748.36268 2082.52714 19.92703 2604.57961 DYNA INTERN> 677.15258 957.54927 0.00000 372.79766 300.84022 DYNA EXTERN> -1852.17980 -3693.64937 0.00000 -2553.97209 0.00000 DYNA PRESS> 0.00000 -1736.38641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 262600 525.20000 -3768.28971 2023.17183 -5791.46154 296.52144 DYNA PROP> 21.36842 -3754.30238 2082.52714 13.98733 2604.57961 DYNA INTERN> 677.15258 957.54927 0.00000 372.79766 300.84022 DYNA EXTERN> -1852.17980 -3693.64937 0.00000 -2553.97209 0.00000 DYNA PRESS> 0.00000 -1736.38641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262600 UPDECI: Nonbond update at step 262620 UPDECI: Nonbond update at step 262640 UPDECI: Nonbond update at step 262660 UPDECI: Nonbond update at step 262680 DYNA> 262700 525.40000 -3770.40069 2066.03973 -5836.44042 302.80428 DYNA PROP> 20.73732 -3748.01156 2122.83862 22.38913 1958.40117 DYNA INTERN> 618.40545 989.89665 0.00000 365.53725 298.66458 DYNA EXTERN> -1824.68959 -3719.92071 0.00000 -2564.33404 0.00000 DYNA PRESS> 0.00000 -1305.60078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262700 UPDECI: Nonbond update at step 262720 UPDECI: Nonbond update at step 262740 UPDECI: Nonbond update at step 262760 UPDECI: Nonbond update at step 262780 DYNA> 262800 525.60000 -3765.18246 1989.93784 -5755.12029 291.65058 DYNA PROP> 21.76379 -3748.02569 2051.44182 17.15676 2844.19041 DYNA INTERN> 717.63870 955.64846 0.00000 377.17169 307.71177 DYNA EXTERN> -1862.23493 -3700.03459 0.00000 -2551.02138 0.00000 DYNA PRESS> 0.00000 -1896.12694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 262800 525.60000 -3765.18246 1989.93784 -5755.12029 291.65058 DYNA PROP> 21.76379 -3750.32429 2051.44182 14.85817 2844.19041 DYNA INTERN> 717.63870 955.64846 0.00000 377.17169 307.71177 DYNA EXTERN> -1862.23493 -3700.03459 0.00000 -2551.02138 0.00000 DYNA PRESS> 0.00000 -1896.12694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262800 UPDECI: Nonbond update at step 262820 UPDECI: Nonbond update at step 262840 UPDECI: Nonbond update at step 262860 UPDECI: Nonbond update at step 262880 DYNA> 262900 525.80000 -3768.83839 2065.06278 -5833.90118 302.66109 DYNA PROP> 20.76745 -3747.51776 2122.22199 21.32064 1921.07160 DYNA INTERN> 636.00064 938.47014 0.00000 385.78347 318.31721 DYNA EXTERN> -1827.86291 -3733.25065 0.00000 -2551.35908 0.00000 DYNA PRESS> 0.00000 -1280.71440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 262900 UPDECI: Nonbond update at step 262920 UPDECI: Nonbond update at step 262940 UPDECI: Nonbond update at step 262960 UPDECI: Nonbond update at step 262980 DYNA> 263000 526.00000 -3766.25284 2016.58666 -5782.83950 295.55630 DYNA PROP> 21.34642 -3747.79407 2076.12471 18.45877 1924.83981 DYNA INTERN> 669.28119 953.84639 0.00000 402.71542 300.54461 DYNA EXTERN> -1824.58881 -3739.13664 0.00000 -2545.50166 0.00000 DYNA PRESS> 0.00000 -1283.22654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 526.00000 -3768.18252 2036.81491 -5804.99743 298.52101 AVER PROP> 21.33502 -3748.44159 2096.04718 19.74093 2142.73091 AVER INTERN> 670.02668 934.86410 0.00000 380.29830 306.01111 AVER EXTERN> -1831.32513 -3706.92804 0.00000 -2557.94444 0.00000 AVER PRESS> 0.00000 -1428.48727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 526.00000 1.25636 25.29713 26.03138 3.70762 FLUC PROP> 0.22705 0.60152 24.60600 1.19767 749.86363 FLUC INTERN> 17.73078 20.81584 0.00000 13.67089 12.50922 FLUC EXTERN> 19.79367 20.45143 0.00000 8.75936 0.00000 FLUC PRESS> 0.00000 499.90909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.90504426E-03 1.90504426E-03 E AT STEP 0 : -3749.3951 -3749.3951 CORR. COEFFICIENT : 0.91424806 0.91424806 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 263000 526.00000 -3766.25284 2016.58666 -5782.83950 295.55630 DYNA PROP> 21.34642 -3745.16526 2076.12471 21.08758 1924.83981 DYNA INTERN> 669.28119 953.84639 0.00000 402.71542 300.54461 DYNA EXTERN> -1824.58881 -3739.13664 0.00000 -2545.50166 0.00000 DYNA PRESS> 0.00000 -1283.22654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263000 UPDECI: Nonbond update at step 263020 UPDECI: Nonbond update at step 263040 UPDECI: Nonbond update at step 263060 UPDECI: Nonbond update at step 263080 DYNA> 263100 526.20000 -3767.31494 2023.45652 -5790.77146 296.56317 DYNA PROP> 21.22270 -3748.29958 2082.18300 19.01536 2981.99367 DYNA INTERN> 669.36220 958.99701 0.00000 374.57247 307.22051 DYNA EXTERN> -1858.49359 -3690.51048 0.00000 -2551.91957 0.00000 DYNA PRESS> 0.00000 -1987.99578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263100 UPDECI: Nonbond update at step 263120 UPDECI: Nonbond update at step 263140 UPDECI: Nonbond update at step 263160 UPDECI: Nonbond update at step 263180 DYNA> 263200 526.40000 -3767.43696 2082.65460 -5850.09156 305.23940 DYNA PROP> 21.07583 -3747.93436 2141.34946 19.50260 1554.27126 DYNA INTERN> 646.32015 945.59138 0.00000 373.99531 322.57409 DYNA EXTERN> -1844.19255 -3755.52977 0.00000 -2538.85016 0.00000 DYNA PRESS> 0.00000 -1036.18084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 263200 526.40000 -3767.43696 2082.65460 -5850.09156 305.23940 DYNA PROP> 21.07583 -3745.53457 2141.34946 21.90239 1554.27126 DYNA INTERN> 646.32015 945.59138 0.00000 373.99531 322.57409 DYNA EXTERN> -1844.19255 -3755.52977 0.00000 -2538.85016 0.00000 DYNA PRESS> 0.00000 -1036.18084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263200 UPDECI: Nonbond update at step 263220 UPDECI: Nonbond update at step 263240 UPDECI: Nonbond update at step 263260 UPDECI: Nonbond update at step 263280 DYNA> 263300 526.60000 -3765.75822 2016.96230 -5782.72052 295.61136 DYNA PROP> 21.64224 -3747.16559 2077.12457 18.59263 1882.27998 DYNA INTERN> 689.95487 947.25966 0.00000 388.24802 325.73778 DYNA EXTERN> -1859.34362 -3731.33351 0.00000 -2543.24373 0.00000 DYNA PRESS> 0.00000 -1254.85332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263300 UPDECI: Nonbond update at step 263320 UPDECI: Nonbond update at step 263340 UPDECI: Nonbond update at step 263360 UPDECI: Nonbond update at step 263380 DYNA> 263400 526.80000 -3768.90725 2068.87173 -5837.77898 303.21934 DYNA PROP> 20.89104 -3746.98199 2125.78162 21.92527 2862.44553 DYNA INTERN> 656.42485 933.66985 0.00000 385.74405 321.57651 DYNA EXTERN> -1834.19687 -3753.31691 0.00000 -2547.68044 0.00000 DYNA PRESS> 0.00000 -1908.29702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 263400 526.80000 -3768.90725 2068.87173 -5837.77898 303.21934 DYNA PROP> 20.89104 -3748.58768 2125.78162 20.31957 2862.44553 DYNA INTERN> 656.42485 933.66985 0.00000 385.74405 321.57651 DYNA EXTERN> -1834.19687 -3753.31691 0.00000 -2547.68044 0.00000 DYNA PRESS> 0.00000 -1908.29702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263400 UPDECI: Nonbond update at step 263420 UPDECI: Nonbond update at step 263440 UPDECI: Nonbond update at step 263460 UPDECI: Nonbond update at step 263480 DYNA> 263500 527.00000 -3764.44858 2007.18934 -5771.63792 294.17901 DYNA PROP> 21.47675 -3747.07163 2067.37798 17.37695 3247.81580 DYNA INTERN> 697.84884 955.68192 0.00000 364.96637 319.32855 DYNA EXTERN> -1843.24127 -3718.17830 0.00000 -2548.04404 0.00000 DYNA PRESS> 0.00000 -2165.21053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263500 UPDECI: Nonbond update at step 263520 UPDECI: Nonbond update at step 263540 UPDECI: Nonbond update at step 263560 UPDECI: Nonbond update at step 263580 DYNA> 263600 527.20000 -3767.63621 2061.63300 -5829.26922 302.15842 DYNA PROP> 21.16889 -3745.76381 2118.07932 21.87240 1520.36664 DYNA INTERN> 648.64776 913.13355 0.00000 386.41709 332.42525 DYNA EXTERN> -1827.28534 -3749.70538 0.00000 -2532.90214 0.00000 DYNA PRESS> 0.00000 -1013.57776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 263600 527.20000 -3767.63621 2061.63300 -5829.26922 302.15842 DYNA PROP> 21.16889 -3744.05793 2118.07932 23.57829 1520.36664 DYNA INTERN> 648.64776 913.13355 0.00000 386.41709 332.42525 DYNA EXTERN> -1827.28534 -3749.70538 0.00000 -2532.90214 0.00000 DYNA PRESS> 0.00000 -1013.57776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263600 UPDECI: Nonbond update at step 263620 UPDECI: Nonbond update at step 263640 UPDECI: Nonbond update at step 263660 UPDECI: Nonbond update at step 263680 DYNA> 263700 527.40000 -3766.36921 2092.97088 -5859.34008 306.75138 DYNA PROP> 21.10946 -3745.92639 2150.58926 20.44281 2157.24682 DYNA INTERN> 678.85374 919.17457 0.00000 366.48058 285.78963 DYNA EXTERN> -1824.24710 -3741.39556 0.00000 -2543.99593 0.00000 DYNA PRESS> 0.00000 -1438.16454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263700 UPDECI: Nonbond update at step 263720 UPDECI: Nonbond update at step 263740 UPDECI: Nonbond update at step 263760 UPDECI: Nonbond update at step 263780 DYNA> 263800 527.60000 -3765.97025 2047.84686 -5813.81712 300.13788 DYNA PROP> 21.34827 -3746.99015 2106.99748 18.98011 2970.40337 DYNA INTERN> 655.63103 931.70172 0.00000 374.45219 309.92454 DYNA EXTERN> -1835.23251 -3703.57376 0.00000 -2546.72032 0.00000 DYNA PRESS> 0.00000 -1980.26891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 263800 527.60000 -3765.97025 2047.84686 -5813.81712 300.13788 DYNA PROP> 21.34827 -3746.67570 2106.99748 19.29455 2970.40337 DYNA INTERN> 655.63103 931.70172 0.00000 374.45219 309.92454 DYNA EXTERN> -1835.23251 -3703.57376 0.00000 -2546.72032 0.00000 DYNA PRESS> 0.00000 -1980.26891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263800 UPDECI: Nonbond update at step 263820 UPDECI: Nonbond update at step 263840 UPDECI: Nonbond update at step 263860 UPDECI: Nonbond update at step 263880 DYNA> 263900 527.80000 -3765.95579 2009.36527 -5775.32106 294.49792 DYNA PROP> 21.52563 -3747.00193 2069.23074 18.95386 1032.48627 DYNA INTERN> 679.49631 962.22833 0.00000 387.58378 299.98443 DYNA EXTERN> -1829.09188 -3709.21022 0.00000 -2566.31182 0.00000 DYNA PRESS> 0.00000 -688.32418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 263900 UPDECI: Nonbond update at step 263920 UPDECI: Nonbond update at step 263940 UPDECI: Nonbond update at step 263960 UPDECI: Nonbond update at step 263980 DYNA> 264000 528.00000 -3765.71991 1999.43867 -5765.15858 293.04305 DYNA PROP> 21.40222 -3746.72968 2058.83928 18.99023 1080.20057 DYNA INTERN> 676.23799 936.55643 0.00000 381.80200 323.66663 DYNA EXTERN> -1817.38457 -3709.76671 0.00000 -2556.27035 0.00000 DYNA PRESS> 0.00000 -720.13371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 528.00000 -3766.54935 2038.93321 -5805.48256 298.83147 AVER PROP> 21.31160 -3746.99190 2097.60413 19.55745 2118.11870 AVER INTERN> 675.28125 933.84077 0.00000 383.76651 309.78919 AVER EXTERN> -1837.96809 -3724.31286 0.00000 -2545.87933 0.00000 AVER PRESS> 0.00000 -1412.07913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 528.00000 1.40380 26.78282 27.45421 3.92536 FLUC PROP> 0.24698 0.69080 26.02164 1.33721 748.07930 FLUC INTERN> 18.10973 20.28847 0.00000 10.90296 13.55694 FLUC EXTERN> 17.18488 21.06098 0.00000 10.42813 0.00000 FLUC PRESS> 0.00000 498.71954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.66399627E-03 1.66399627E-03 E AT STEP 0 : -3747.8247 -3747.8247 CORR. COEFFICIENT : 0.69536315 0.69536315 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 264000 528.00000 -3765.71991 1999.43867 -5765.15858 293.04305 DYNA PROP> 21.40222 -3742.85168 2058.83928 22.86823 1080.20057 DYNA INTERN> 676.23799 936.55643 0.00000 381.80200 323.66663 DYNA EXTERN> -1817.38457 -3709.76671 0.00000 -2556.27035 0.00000 DYNA PRESS> 0.00000 -720.13371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264000 UPDECI: Nonbond update at step 264020 UPDECI: Nonbond update at step 264040 UPDECI: Nonbond update at step 264060 UPDECI: Nonbond update at step 264080 DYNA> 264100 528.20000 -3766.71030 2026.82446 -5793.53476 297.05678 DYNA PROP> 21.26404 -3746.55381 2084.85713 20.15649 2625.10651 DYNA INTERN> 671.04164 942.08103 0.00000 382.42360 332.81002 DYNA EXTERN> -1859.96586 -3723.52188 0.00000 -2538.40332 0.00000 DYNA PRESS> 0.00000 -1750.07100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264100 UPDECI: Nonbond update at step 264120 UPDECI: Nonbond update at step 264140 UPDECI: Nonbond update at step 264160 UPDECI: Nonbond update at step 264180 DYNA> 264200 528.40000 -3766.20793 2068.68633 -5834.89426 303.19217 DYNA PROP> 21.17607 -3745.38994 2126.38533 20.81799 1853.96934 DYNA INTERN> 666.76867 937.64588 0.00000 379.91780 292.74180 DYNA EXTERN> -1862.06284 -3724.29865 0.00000 -2525.60692 0.00000 DYNA PRESS> 0.00000 -1235.97956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 264200 528.40000 -3766.20793 2068.68633 -5834.89426 303.19217 DYNA PROP> 21.17607 -3746.55315 2126.38533 19.65477 1853.96934 DYNA INTERN> 666.76867 937.64588 0.00000 379.91780 292.74180 DYNA EXTERN> -1862.06284 -3724.29865 0.00000 -2525.60692 0.00000 DYNA PRESS> 0.00000 -1235.97956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264200 UPDECI: Nonbond update at step 264220 UPDECI: Nonbond update at step 264240 UPDECI: Nonbond update at step 264260 UPDECI: Nonbond update at step 264280 DYNA> 264300 528.60000 -3767.55245 2087.30777 -5854.86022 305.92138 DYNA PROP> 21.01356 -3745.05314 2144.41407 22.49931 3143.84589 DYNA INTERN> 673.88988 898.40962 0.00000 374.59937 327.72982 DYNA EXTERN> -1889.13110 -3709.87115 0.00000 -2530.48667 0.00000 DYNA PRESS> 0.00000 -2095.89726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264300 UPDECI: Nonbond update at step 264320 UPDECI: Nonbond update at step 264340 UPDECI: Nonbond update at step 264360 UPDECI: Nonbond update at step 264380 DYNA> 264400 528.80000 -3764.14940 2027.89336 -5792.04276 297.21344 DYNA PROP> 21.54597 -3745.38518 2088.19529 18.76422 1088.51620 DYNA INTERN> 685.73375 944.68143 0.00000 381.21233 310.59174 DYNA EXTERN> -1857.68749 -3738.53612 0.00000 -2518.03839 0.00000 DYNA PRESS> 0.00000 -725.67747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 264400 528.80000 -3764.14940 2027.89336 -5792.04276 297.21344 DYNA PROP> 21.54597 -3748.85110 2088.19529 15.29830 1088.51620 DYNA INTERN> 685.73375 944.68143 0.00000 381.21233 310.59174 DYNA EXTERN> -1857.68749 -3738.53612 0.00000 -2518.03839 0.00000 DYNA PRESS> 0.00000 -725.67747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264400 UPDECI: Nonbond update at step 264420 UPDECI: Nonbond update at step 264440 UPDECI: Nonbond update at step 264460 UPDECI: Nonbond update at step 264480 DYNA> 264500 529.00000 -3766.83353 2052.73654 -5819.57007 300.85453 DYNA PROP> 21.32266 -3745.88690 2111.08069 20.94663 3162.01032 DYNA INTERN> 677.37758 957.31245 0.00000 375.97165 307.93965 DYNA EXTERN> -1878.16072 -3725.43744 0.00000 -2534.57324 0.00000 DYNA PRESS> 0.00000 -2108.00688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264500 UPDECI: Nonbond update at step 264520 UPDECI: Nonbond update at step 264540 UPDECI: Nonbond update at step 264560 UPDECI: Nonbond update at step 264580 DYNA> 264600 529.20000 -3765.69597 1986.66151 -5752.35748 291.17039 DYNA PROP> 21.43002 -3746.31712 2046.18310 19.37885 1920.25980 DYNA INTERN> 679.69629 999.16961 0.00000 375.94329 325.63364 DYNA EXTERN> -1843.28344 -3752.26758 0.00000 -2537.24929 0.00000 DYNA PRESS> 0.00000 -1280.17320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 264600 529.20000 -3765.69597 1986.66151 -5752.35748 291.17039 DYNA PROP> 21.43002 -3749.80978 2046.18310 15.88619 1920.25980 DYNA INTERN> 679.69629 999.16961 0.00000 375.94329 325.63364 DYNA EXTERN> -1843.28344 -3752.26758 0.00000 -2537.24929 0.00000 DYNA PRESS> 0.00000 -1280.17320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264600 UPDECI: Nonbond update at step 264620 UPDECI: Nonbond update at step 264640 UPDECI: Nonbond update at step 264660 UPDECI: Nonbond update at step 264680 DYNA> 264700 529.40000 -3764.96974 2026.65563 -5791.62537 297.03204 DYNA PROP> 21.45458 -3746.03882 2086.45899 18.93092 3056.94556 DYNA INTERN> 686.00891 957.95085 0.00000 375.00744 303.02997 DYNA EXTERN> -1835.95815 -3735.92991 0.00000 -2541.73448 0.00000 DYNA PRESS> 0.00000 -2037.96370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264700 UPDECI: Nonbond update at step 264720 UPDECI: Nonbond update at step 264740 UPDECI: Nonbond update at step 264760 UPDECI: Nonbond update at step 264780 DYNA> 264800 529.60000 -3765.21275 2044.47574 -5809.68849 299.64380 DYNA PROP> 21.67731 -3746.60664 2104.89968 18.60611 2262.25412 DYNA INTERN> 674.12308 951.04008 0.00000 377.94786 306.92861 DYNA EXTERN> -1844.45864 -3729.23082 0.00000 -2546.03868 0.00000 DYNA PRESS> 0.00000 -1508.16941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 264800 529.60000 -3765.21275 2044.47574 -5809.68849 299.64380 DYNA PROP> 21.67731 -3745.75450 2104.89968 19.45825 2262.25412 DYNA INTERN> 674.12308 951.04008 0.00000 377.94786 306.92861 DYNA EXTERN> -1844.45864 -3729.23082 0.00000 -2546.03868 0.00000 DYNA PRESS> 0.00000 -1508.16941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264800 UPDECI: Nonbond update at step 264820 UPDECI: Nonbond update at step 264840 UPDECI: Nonbond update at step 264860 UPDECI: Nonbond update at step 264880 DYNA> 264900 529.80000 -3765.62154 2071.30567 -5836.92721 303.57607 DYNA PROP> 21.62399 -3746.45059 2130.87084 19.17095 1958.15898 DYNA INTERN> 688.97164 884.49152 0.00000 369.10035 330.20645 DYNA EXTERN> -1821.07838 -3750.61191 0.00000 -2538.00688 0.00000 DYNA PRESS> 0.00000 -1305.43932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 264900 UPDECI: Nonbond update at step 264920 UPDECI: Nonbond update at step 264940 UPDECI: Nonbond update at step 264960 UPDECI: Nonbond update at step 264980 DYNA> 265000 530.00000 -3767.42604 2060.10014 -5827.52618 301.93376 DYNA PROP> 21.05787 -3746.20520 2117.52144 21.22084 2189.55133 DYNA INTERN> 654.53042 939.46142 0.00000 393.41010 311.90194 DYNA EXTERN> -1840.86010 -3749.53919 0.00000 -2536.43077 0.00000 DYNA PRESS> 0.00000 -1459.70089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 530.00000 -3765.71555 2041.08158 -5806.79713 299.14634 AVER PROP> 21.38516 -3746.01982 2100.16281 19.69572 2059.57927 AVER INTERN> 673.92638 936.04686 0.00000 380.12055 312.92892 AVER EXTERN> -1843.74362 -3731.00367 0.00000 -2535.07255 0.00000 AVER PRESS> 0.00000 -1373.05285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 530.00000 1.13249 24.13391 24.77702 3.53713 FLUC PROP> 0.22014 0.45233 23.51044 1.17227 744.97756 FLUC INTERN> 18.09737 22.25031 0.00000 10.50719 12.45969 FLUC EXTERN> 21.11872 17.64351 0.00000 9.00197 0.00000 FLUC PRESS> 0.00000 496.65171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.74875247E-04 -3.74875247E-04 E AT STEP 0 : -3745.8322 -3745.8322 CORR. COEFFICIENT : -0.23924630 -0.23924630 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 265000 530.00000 -3767.42604 2060.10014 -5827.52618 301.93376 DYNA PROP> 21.05787 -3742.95903 2117.52144 24.46701 2189.55133 DYNA INTERN> 654.53042 939.46142 0.00000 393.41010 311.90194 DYNA EXTERN> -1840.86010 -3749.53919 0.00000 -2536.43077 0.00000 DYNA PRESS> 0.00000 -1459.70089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265000 UPDECI: Nonbond update at step 265020 UPDECI: Nonbond update at step 265040 UPDECI: Nonbond update at step 265060 UPDECI: Nonbond update at step 265080 DYNA> 265100 530.20000 -3764.50426 2031.81658 -5796.32084 297.78844 DYNA PROP> 21.29139 -3744.96359 2090.03720 19.54067 1787.69893 DYNA INTERN> 678.91837 949.27331 0.00000 391.02910 303.79680 DYNA EXTERN> -1822.84864 -3755.82853 0.00000 -2540.66126 0.00000 DYNA PRESS> 0.00000 -1191.79929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265100 UPDECI: Nonbond update at step 265120 UPDECI: Nonbond update at step 265140 UPDECI: Nonbond update at step 265160 UPDECI: Nonbond update at step 265180 DYNA> 265200 530.40000 -3763.86490 2034.58883 -5798.45372 298.19475 DYNA PROP> 21.42397 -3745.78475 2093.74164 18.08015 2949.58603 DYNA INTERN> 670.08554 951.68275 0.00000 385.49089 310.11525 DYNA EXTERN> -1862.13176 -3697.39773 0.00000 -2556.29866 0.00000 DYNA PRESS> 0.00000 -1966.39069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 265200 530.40000 -3763.86490 2034.58883 -5798.45372 298.19475 DYNA PROP> 21.42397 -3739.47942 2093.74164 24.38547 2949.58603 DYNA INTERN> 670.08554 951.68275 0.00000 385.49089 310.11525 DYNA EXTERN> -1862.13176 -3697.39773 0.00000 -2556.29866 0.00000 DYNA PRESS> 0.00000 -1966.39069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265200 UPDECI: Nonbond update at step 265220 UPDECI: Nonbond update at step 265240 UPDECI: Nonbond update at step 265260 UPDECI: Nonbond update at step 265280 DYNA> 265300 530.60000 -3763.54334 2021.78211 -5785.32545 296.31776 DYNA PROP> 21.52937 -3745.97730 2081.05776 17.56604 905.97708 DYNA INTERN> 690.21820 918.03078 0.00000 398.98671 328.55234 DYNA EXTERN> -1821.34776 -3746.08806 0.00000 -2553.67766 0.00000 DYNA PRESS> 0.00000 -603.98472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265300 UPDECI: Nonbond update at step 265320 UPDECI: Nonbond update at step 265340 UPDECI: Nonbond update at step 265360 UPDECI: Nonbond update at step 265380 DYNA> 265400 530.80000 -3764.99174 2028.11770 -5793.10944 297.24632 DYNA PROP> 21.18704 -3745.26976 2085.89683 19.72198 3010.90834 DYNA INTERN> 683.33261 950.48755 0.00000 376.74479 316.84380 DYNA EXTERN> -1821.90771 -3742.19626 0.00000 -2556.41423 0.00000 DYNA PRESS> 0.00000 -2007.27223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 265400 530.80000 -3764.99174 2028.11770 -5793.10944 297.24632 DYNA PROP> 21.18704 -3743.71386 2085.89683 21.27788 3010.90834 DYNA INTERN> 683.33261 950.48755 0.00000 376.74479 316.84380 DYNA EXTERN> -1821.90771 -3742.19626 0.00000 -2556.41423 0.00000 DYNA PRESS> 0.00000 -2007.27223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265400 UPDECI: Nonbond update at step 265420 UPDECI: Nonbond update at step 265440 UPDECI: Nonbond update at step 265460 UPDECI: Nonbond update at step 265480 DYNA> 265500 531.00000 -3763.86866 2037.03913 -5800.90780 298.55387 DYNA PROP> 21.19246 -3744.83744 2095.01147 19.03123 3106.07571 DYNA INTERN> 653.65737 932.55792 0.00000 369.88256 308.06002 DYNA EXTERN> -1798.06823 -3699.38694 0.00000 -2567.61050 0.00000 DYNA PRESS> 0.00000 -2070.71714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265500 UPDECI: Nonbond update at step 265520 UPDECI: Nonbond update at step 265540 UPDECI: Nonbond update at step 265560 UPDECI: Nonbond update at step 265580 DYNA> 265600 531.20000 -3763.97483 2045.91762 -5809.89246 299.85513 DYNA PROP> 21.28969 -3745.37195 2104.53077 18.60289 1904.49049 DYNA INTERN> 662.26262 926.47387 0.00000 392.84389 304.34110 DYNA EXTERN> -1782.03107 -3764.01445 0.00000 -2549.76842 0.00000 DYNA PRESS> 0.00000 -1269.66033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 265600 531.20000 -3763.97483 2045.91762 -5809.89246 299.85513 DYNA PROP> 21.28969 -3743.23664 2104.53077 20.73819 1904.49049 DYNA INTERN> 662.26262 926.47387 0.00000 392.84389 304.34110 DYNA EXTERN> -1782.03107 -3764.01445 0.00000 -2549.76842 0.00000 DYNA PRESS> 0.00000 -1269.66033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265600 UPDECI: Nonbond update at step 265620 UPDECI: Nonbond update at step 265640 UPDECI: Nonbond update at step 265660 UPDECI: Nonbond update at step 265680 DYNA> 265700 531.40000 -3763.48831 2000.57266 -5764.06097 293.20925 DYNA PROP> 21.31585 -3745.38941 2059.88748 18.09891 1924.70168 DYNA INTERN> 666.65073 976.00027 0.00000 365.75960 334.61157 DYNA EXTERN> -1806.42864 -3755.12775 0.00000 -2545.52676 0.00000 DYNA PRESS> 0.00000 -1283.13445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265700 UPDECI: Nonbond update at step 265720 UPDECI: Nonbond update at step 265740 UPDECI: Nonbond update at step 265760 UPDECI: Nonbond update at step 265780 DYNA> 265800 531.60000 -3762.68493 1981.63817 -5744.32310 290.43416 DYNA PROP> 21.57563 -3745.43278 2041.41817 17.25215 2622.55941 DYNA INTERN> 677.83748 969.65290 0.00000 382.85958 311.05986 DYNA EXTERN> -1798.29660 -3739.53379 0.00000 -2547.90253 0.00000 DYNA PRESS> 0.00000 -1748.37294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 265800 531.60000 -3762.68493 1981.63817 -5744.32310 290.43416 DYNA PROP> 21.57563 -3739.47082 2041.41817 23.21411 2622.55941 DYNA INTERN> 677.83748 969.65290 0.00000 382.85958 311.05986 DYNA EXTERN> -1798.29660 -3739.53379 0.00000 -2547.90253 0.00000 DYNA PRESS> 0.00000 -1748.37294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265800 UPDECI: Nonbond update at step 265820 UPDECI: Nonbond update at step 265840 UPDECI: Nonbond update at step 265860 UPDECI: Nonbond update at step 265880 DYNA> 265900 531.80000 -3764.73053 2016.58412 -5781.31465 295.55593 DYNA PROP> 21.07010 -3744.85696 2073.92564 19.87357 1682.15140 DYNA INTERN> 646.52621 949.22891 0.00000 377.59498 323.83143 DYNA EXTERN> -1800.55721 -3705.35745 0.00000 -2572.58152 0.00000 DYNA PRESS> 0.00000 -1121.43426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 265900 UPDECI: Nonbond update at step 265920 UPDECI: Nonbond update at step 265940 UPDECI: Nonbond update at step 265960 UPDECI: Nonbond update at step 265980 DYNA> 266000 532.00000 -3765.41538 2032.30529 -5797.72068 297.86007 DYNA PROP> 20.89403 -3744.46031 2088.69596 20.95507 2973.03215 DYNA INTERN> 661.89631 949.25094 0.00000 380.85375 326.21667 DYNA EXTERN> -1829.90194 -3723.05698 0.00000 -2562.97942 0.00000 DYNA PRESS> 0.00000 -1982.02143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 532.00000 -3764.48739 2040.94361 -5805.43100 299.12612 AVER PROP> 21.22693 -3745.17144 2098.90091 19.31595 2083.58102 AVER INTERN> 665.57024 936.11815 0.00000 380.60932 312.72504 AVER EXTERN> -1816.67860 -3730.28317 0.00000 -2553.49198 0.00000 AVER PRESS> 0.00000 -1389.05402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 532.00000 1.09186 23.59812 24.28474 3.45860 FLUC PROP> 0.21684 0.39409 23.00379 1.10730 769.73486 FLUC INTERN> 17.52189 20.36637 0.00000 11.02715 13.24483 FLUC EXTERN> 23.59764 21.28225 0.00000 9.56161 0.00000 FLUC PRESS> 0.00000 513.15657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.57995613E-04 7.57995613E-04 E AT STEP 0 : -3745.5508 -3745.5508 CORR. COEFFICIENT : 0.55524157 0.55524157 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 266000 532.00000 -3765.41538 2032.30529 -5797.72068 297.86007 DYNA PROP> 20.89403 -3749.74558 2088.69596 15.66980 2973.03215 DYNA INTERN> 661.89631 949.25094 0.00000 380.85375 326.21667 DYNA EXTERN> -1829.90194 -3723.05698 0.00000 -2562.97942 0.00000 DYNA PRESS> 0.00000 -1982.02143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266000 UPDECI: Nonbond update at step 266020 UPDECI: Nonbond update at step 266040 UPDECI: Nonbond update at step 266060 UPDECI: Nonbond update at step 266080 DYNA> 266100 532.20000 -3764.72965 2043.27412 -5808.00377 299.46769 DYNA PROP> 21.33172 -3745.15326 2101.53884 19.57639 2777.46899 DYNA INTERN> 670.50898 929.22865 0.00000 389.97514 298.85099 DYNA EXTERN> -1797.21860 -3730.78889 0.00000 -2568.56004 0.00000 DYNA PRESS> 0.00000 -1851.64599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266100 UPDECI: Nonbond update at step 266120 UPDECI: Nonbond update at step 266140 UPDECI: Nonbond update at step 266160 UPDECI: Nonbond update at step 266180 DYNA> 266200 532.40000 -3764.82241 2015.69923 -5780.52164 295.42624 DYNA PROP> 21.24041 -3745.08207 2073.56164 19.74034 1452.73123 DYNA INTERN> 665.21325 924.58682 0.00000 375.60414 297.55429 DYNA EXTERN> -1767.93341 -3707.18813 0.00000 -2568.35859 0.00000 DYNA PRESS> 0.00000 -968.48749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 266200 532.40000 -3764.82241 2015.69923 -5780.52164 295.42624 DYNA PROP> 21.24041 -3738.90229 2073.56164 25.92012 1452.73123 DYNA INTERN> 665.21325 924.58682 0.00000 375.60414 297.55429 DYNA EXTERN> -1767.93341 -3707.18813 0.00000 -2568.35859 0.00000 DYNA PRESS> 0.00000 -968.48749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266200 UPDECI: Nonbond update at step 266220 UPDECI: Nonbond update at step 266240 UPDECI: Nonbond update at step 266260 UPDECI: Nonbond update at step 266280 DYNA> 266300 532.60000 -3763.32986 2039.96458 -5803.29444 298.98263 DYNA PROP> 21.35099 -3744.55796 2098.83641 18.77190 3356.96991 DYNA INTERN> 677.62501 956.70145 0.00000 379.01055 305.63239 DYNA EXTERN> -1821.90333 -3714.97099 0.00000 -2585.38952 0.00000 DYNA PRESS> 0.00000 -2237.97994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266300 UPDECI: Nonbond update at step 266320 UPDECI: Nonbond update at step 266340 UPDECI: Nonbond update at step 266360 UPDECI: Nonbond update at step 266380 DYNA> 266400 532.80000 -3765.12767 2052.33930 -5817.46696 300.79631 DYNA PROP> 21.04593 -3744.78067 2110.14898 20.34699 1533.68106 DYNA INTERN> 646.89119 923.16770 0.00000 375.28338 309.14819 DYNA EXTERN> -1806.30508 -3689.05747 0.00000 -2576.59489 0.00000 DYNA PRESS> 0.00000 -1022.45404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 266400 532.80000 -3765.12767 2052.33930 -5817.46696 300.79631 DYNA PROP> 21.04593 -3746.44919 2110.14898 18.67848 1533.68106 DYNA INTERN> 646.89119 923.16770 0.00000 375.28338 309.14819 DYNA EXTERN> -1806.30508 -3689.05747 0.00000 -2576.59489 0.00000 DYNA PRESS> 0.00000 -1022.45404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266400 UPDECI: Nonbond update at step 266420 UPDECI: Nonbond update at step 266440 UPDECI: Nonbond update at step 266460 UPDECI: Nonbond update at step 266480 DYNA> 266500 533.00000 -3763.48147 2049.42798 -5812.90945 300.36961 DYNA PROP> 21.40212 -3744.59471 2108.72754 18.88676 1363.06025 DYNA INTERN> 675.67735 937.59496 0.00000 376.45001 304.75532 DYNA EXTERN> -1821.47742 -3724.60152 0.00000 -2561.30815 0.00000 DYNA PRESS> 0.00000 -908.70683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266500 UPDECI: Nonbond update at step 266520 UPDECI: Nonbond update at step 266540 UPDECI: Nonbond update at step 266560 UPDECI: Nonbond update at step 266580 DYNA> 266600 533.20000 -3761.75482 1979.93088 -5741.68570 290.18393 DYNA PROP> 21.42780 -3744.01711 2039.61738 17.73772 2460.97080 DYNA INTERN> 690.83654 940.16703 0.00000 382.60608 328.71420 DYNA EXTERN> -1825.70124 -3710.28554 0.00000 -2548.02277 0.00000 DYNA PRESS> 0.00000 -1640.64720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 266600 533.20000 -3761.75482 1979.93088 -5741.68570 290.18393 DYNA PROP> 21.42780 -3748.36904 2039.61738 13.38578 2460.97080 DYNA INTERN> 690.83654 940.16703 0.00000 382.60608 328.71420 DYNA EXTERN> -1825.70124 -3710.28554 0.00000 -2548.02277 0.00000 DYNA PRESS> 0.00000 -1640.64720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266600 UPDECI: Nonbond update at step 266620 UPDECI: Nonbond update at step 266640 UPDECI: Nonbond update at step 266660 UPDECI: Nonbond update at step 266680 DYNA> 266700 533.40000 -3762.37582 2023.81911 -5786.19493 296.61631 DYNA PROP> 21.47802 -3743.48349 2083.55234 18.89233 841.44551 DYNA INTERN> 670.17650 936.08550 0.00000 391.54750 314.51180 DYNA EXTERN> -1857.31972 -3703.19777 0.00000 -2537.99875 0.00000 DYNA PRESS> 0.00000 -560.96367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266700 UPDECI: Nonbond update at step 266720 UPDECI: Nonbond update at step 266740 UPDECI: Nonbond update at step 266760 UPDECI: Nonbond update at step 266780 DYNA> 266800 533.60000 -3764.10151 2052.78728 -5816.88879 300.86196 DYNA PROP> 20.92826 -3743.36200 2109.85940 20.73951 674.94607 DYNA INTERN> 663.45361 907.21037 0.00000 392.33424 333.16016 DYNA EXTERN> -1853.65166 -3721.16989 0.00000 -2538.22562 0.00000 DYNA PRESS> 0.00000 -449.96405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 266800 533.60000 -3764.10151 2052.78728 -5816.88879 300.86196 DYNA PROP> 20.92826 -3755.95593 2109.85940 8.14558 674.94607 DYNA INTERN> 663.45361 907.21037 0.00000 392.33424 333.16016 DYNA EXTERN> -1853.65166 -3721.16989 0.00000 -2538.22562 0.00000 DYNA PRESS> 0.00000 -449.96405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266800 UPDECI: Nonbond update at step 266820 UPDECI: Nonbond update at step 266840 UPDECI: Nonbond update at step 266860 UPDECI: Nonbond update at step 266880 DYNA> 266900 533.80000 -3762.69480 2006.87579 -5769.57060 294.13305 DYNA PROP> 21.10331 -3742.71705 2064.61162 19.97775 1055.77424 DYNA INTERN> 664.54548 945.92944 0.00000 404.10919 310.89513 DYNA EXTERN> -1831.50037 -3720.20478 0.00000 -2543.34470 0.00000 DYNA PRESS> 0.00000 -703.84949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 266900 UPDECI: Nonbond update at step 266920 UPDECI: Nonbond update at step 266940 UPDECI: Nonbond update at step 266960 UPDECI: Nonbond update at step 266980 DYNA> 267000 534.00000 -3765.60196 2056.45040 -5822.05236 301.39884 DYNA PROP> 20.75648 -3743.48803 2112.67592 22.11393 2306.69911 DYNA INTERN> 630.28684 929.32243 0.00000 397.93201 307.46160 DYNA EXTERN> -1819.97456 -3710.49226 0.00000 -2556.58844 0.00000 DYNA PRESS> 0.00000 -1537.79941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 534.00000 -3763.68936 2041.27245 -5804.96180 299.17432 AVER PROP> 21.24440 -3744.21815 2099.68389 19.47120 2087.69953 AVER INTERN> 664.61667 937.58391 0.00000 386.21522 306.61798 AVER EXTERN> -1830.14257 -3710.90236 0.00000 -2558.95066 0.00000 AVER PRESS> 0.00000 -1391.79969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 534.00000 1.21785 25.19654 25.81147 3.69287 FLUC PROP> 0.20532 0.73836 24.67321 1.09373 734.55797 FLUC INTERN> 16.33806 19.98009 0.00000 14.75001 12.14974 FLUC EXTERN> 22.70120 19.53357 0.00000 13.92039 0.00000 FLUC PRESS> 0.00000 489.70532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21121368E-03 2.21121368E-03 E AT STEP 0 : -3745.3249 -3745.3249 CORR. COEFFICIENT : 0.86451491 0.86451491 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 267000 534.00000 -3765.60196 2056.45040 -5822.05236 301.39884 DYNA PROP> 20.75648 -3748.17174 2112.67592 17.43022 2306.69911 DYNA INTERN> 630.28684 929.32243 0.00000 397.93201 307.46160 DYNA EXTERN> -1819.97456 -3710.49226 0.00000 -2556.58844 0.00000 DYNA PRESS> 0.00000 -1537.79941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267000 UPDECI: Nonbond update at step 267020 UPDECI: Nonbond update at step 267040 UPDECI: Nonbond update at step 267060 UPDECI: Nonbond update at step 267080 DYNA> 267100 534.20000 -3762.89546 2029.77948 -5792.67494 297.48988 DYNA PROP> 21.45450 -3743.88246 2089.12598 19.01300 2132.81760 DYNA INTERN> 687.63089 938.14637 0.00000 391.85941 287.91562 DYNA EXTERN> -1826.59154 -3707.43602 0.00000 -2564.19967 0.00000 DYNA PRESS> 0.00000 -1421.87840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267100 UPDECI: Nonbond update at step 267120 UPDECI: Nonbond update at step 267140 UPDECI: Nonbond update at step 267160 UPDECI: Nonbond update at step 267180 DYNA> 267200 534.40000 -3763.49494 2019.66680 -5783.16174 296.00774 DYNA PROP> 21.19837 -3744.56587 2079.16059 18.92907 2554.88844 DYNA INTERN> 658.70705 974.81241 0.00000 401.55454 297.57087 DYNA EXTERN> -1843.55909 -3705.05462 0.00000 -2567.19289 0.00000 DYNA PRESS> 0.00000 -1703.25896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 267200 534.40000 -3763.49494 2019.66680 -5783.16174 296.00774 DYNA PROP> 21.19837 -3749.43960 2079.16059 14.05534 2554.88844 DYNA INTERN> 658.70705 974.81241 0.00000 401.55454 297.57087 DYNA EXTERN> -1843.55909 -3705.05462 0.00000 -2567.19289 0.00000 DYNA PRESS> 0.00000 -1703.25896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267200 UPDECI: Nonbond update at step 267220 UPDECI: Nonbond update at step 267240 UPDECI: Nonbond update at step 267260 UPDECI: Nonbond update at step 267280 DYNA> 267300 534.60000 -3764.41740 2020.13237 -5784.54977 296.07597 DYNA PROP> 21.44584 -3745.20514 2079.42991 19.21227 1591.55428 DYNA INTERN> 673.32834 944.64845 0.00000 372.82501 324.89189 DYNA EXTERN> -1831.04621 -3694.18572 0.00000 -2575.01154 0.00000 DYNA PRESS> 0.00000 -1061.03618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267300 UPDECI: Nonbond update at step 267320 UPDECI: Nonbond update at step 267340 UPDECI: Nonbond update at step 267360 UPDECI: Nonbond update at step 267380 DYNA> 267400 534.80000 -3764.24069 2077.45966 -5841.70035 304.47801 DYNA PROP> 21.38688 -3744.63336 2136.26249 19.60733 2530.04762 DYNA INTERN> 674.02643 938.25004 0.00000 364.51229 309.67246 DYNA EXTERN> -1834.42709 -3720.49271 0.00000 -2573.24178 0.00000 DYNA PRESS> 0.00000 -1686.69842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 267400 534.80000 -3764.24069 2077.45966 -5841.70035 304.47801 DYNA PROP> 21.38688 -3747.06761 2136.26249 17.17308 2530.04762 DYNA INTERN> 674.02643 938.25004 0.00000 364.51229 309.67246 DYNA EXTERN> -1834.42709 -3720.49271 0.00000 -2573.24178 0.00000 DYNA PRESS> 0.00000 -1686.69842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267400 UPDECI: Nonbond update at step 267420 UPDECI: Nonbond update at step 267440 UPDECI: Nonbond update at step 267460 UPDECI: Nonbond update at step 267480 DYNA> 267500 535.00000 -3762.71111 2061.22946 -5823.94057 302.09927 DYNA PROP> 21.31162 -3743.97657 2120.57269 18.73455 2134.02363 DYNA INTERN> 669.61723 947.88237 0.00000 388.87666 290.99213 DYNA EXTERN> -1828.56958 -3734.92072 0.00000 -2557.81867 0.00000 DYNA PRESS> 0.00000 -1422.68242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267500 UPDECI: Nonbond update at step 267520 UPDECI: Nonbond update at step 267540 UPDECI: Nonbond update at step 267560 UPDECI: Nonbond update at step 267580 DYNA> 267600 535.20000 -3761.43331 2033.94385 -5795.37716 298.10022 DYNA PROP> 21.54784 -3743.26654 2094.25410 18.16678 2206.36701 DYNA INTERN> 677.84506 982.94393 0.00000 380.15890 298.37175 DYNA EXTERN> -1799.31341 -3781.52994 0.00000 -2553.85344 0.00000 DYNA PRESS> 0.00000 -1470.91134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 267600 535.20000 -3761.43331 2033.94385 -5795.37716 298.10022 DYNA PROP> 21.54784 -3733.29410 2094.25410 28.13922 2206.36701 DYNA INTERN> 677.84506 982.94393 0.00000 380.15890 298.37175 DYNA EXTERN> -1799.31341 -3781.52994 0.00000 -2553.85344 0.00000 DYNA PRESS> 0.00000 -1470.91134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267600 UPDECI: Nonbond update at step 267620 UPDECI: Nonbond update at step 267640 UPDECI: Nonbond update at step 267660 UPDECI: Nonbond update at step 267680 DYNA> 267700 535.40000 -3761.26515 2020.80337 -5782.06851 296.17432 DYNA PROP> 21.50123 -3742.66361 2080.03335 18.60153 3031.45675 DYNA INTERN> 679.71669 945.50654 0.00000 412.63258 309.19530 DYNA EXTERN> -1851.13338 -3717.20427 0.00000 -2560.78198 0.00000 DYNA PRESS> 0.00000 -2020.97117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267700 UPDECI: Nonbond update at step 267720 UPDECI: Nonbond update at step 267740 UPDECI: Nonbond update at step 267760 UPDECI: Nonbond update at step 267780 DYNA> 267800 535.60000 -3760.14020 2012.78989 -5772.93009 294.99984 DYNA PROP> 21.51532 -3742.53385 2072.55804 17.60635 2252.04870 DYNA INTERN> 676.85735 960.12274 0.00000 378.85061 295.89198 DYNA EXTERN> -1828.63268 -3705.62153 0.00000 -2550.39856 0.00000 DYNA PRESS> 0.00000 -1501.36580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 267800 535.60000 -3760.14020 2012.78989 -5772.93009 294.99984 DYNA PROP> 21.51532 -3743.83989 2072.55804 16.30031 2252.04870 DYNA INTERN> 676.85735 960.12274 0.00000 378.85061 295.89198 DYNA EXTERN> -1828.63268 -3705.62153 0.00000 -2550.39856 0.00000 DYNA PRESS> 0.00000 -1501.36580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267800 UPDECI: Nonbond update at step 267820 UPDECI: Nonbond update at step 267840 UPDECI: Nonbond update at step 267860 UPDECI: Nonbond update at step 267880 DYNA> 267900 535.80000 -3761.42760 2046.02205 -5807.44965 299.87043 DYNA PROP> 21.47435 -3742.62231 2104.98209 18.80529 1098.76041 DYNA INTERN> 675.91451 942.37473 0.00000 397.54152 303.66520 DYNA EXTERN> -1858.38805 -3721.97300 0.00000 -2546.58455 0.00000 DYNA PRESS> 0.00000 -732.50694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 267900 UPDECI: Nonbond update at step 267920 UPDECI: Nonbond update at step 267940 UPDECI: Nonbond update at step 267960 UPDECI: Nonbond update at step 267980 DYNA> 268000 536.00000 -3761.60605 2083.24687 -5844.85292 305.32620 DYNA PROP> 21.29644 -3742.38181 2142.68938 19.22424 1574.67255 DYNA INTERN> 661.69155 920.32569 0.00000 370.73630 303.77172 DYNA EXTERN> -1802.51919 -3755.35521 0.00000 -2543.50377 0.00000 DYNA PRESS> 0.00000 -1049.78170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 536.00000 -3763.04380 2041.52306 -5804.56686 299.21105 AVER PROP> 21.28493 -3743.49502 2100.17427 19.54878 2126.13012 AVER INTERN> 671.08469 941.02791 0.00000 387.61133 300.35604 AVER EXTERN> -1825.80112 -3719.41428 0.00000 -2559.43144 0.00000 AVER PRESS> 0.00000 -1417.42008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 536.00000 1.52493 24.32825 25.06247 3.56561 FLUC PROP> 0.24691 0.94162 23.62741 1.24793 685.57746 FLUC INTERN> 18.75850 19.49681 0.00000 14.77280 12.18611 FLUC EXTERN> 18.96132 20.04930 0.00000 10.13815 0.00000 FLUC PRESS> 0.00000 457.05164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.50238768E-03 2.50238768E-03 E AT STEP 0 : -3744.7475 -3744.7475 CORR. COEFFICIENT : 0.76716424 0.76716424 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 268000 536.00000 -3761.60605 2083.24687 -5844.85292 305.32620 DYNA PROP> 21.29644 -3740.76299 2142.68938 20.84306 1574.67255 DYNA INTERN> 661.69155 920.32569 0.00000 370.73630 303.77172 DYNA EXTERN> -1802.51919 -3755.35521 0.00000 -2543.50377 0.00000 DYNA PRESS> 0.00000 -1049.78170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268000 UPDECI: Nonbond update at step 268020 UPDECI: Nonbond update at step 268040 UPDECI: Nonbond update at step 268060 UPDECI: Nonbond update at step 268080 DYNA> 268100 536.20000 -3761.70430 2000.11204 -5761.81634 293.14174 DYNA PROP> 21.28832 -3742.56147 2058.70620 19.14283 2746.84580 DYNA INTERN> 657.58689 929.05015 0.00000 412.02512 308.69458 DYNA EXTERN> -1825.93963 -3686.53747 0.00000 -2556.69598 0.00000 DYNA PRESS> 0.00000 -1831.23053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268100 UPDECI: Nonbond update at step 268120 UPDECI: Nonbond update at step 268140 UPDECI: Nonbond update at step 268160 UPDECI: Nonbond update at step 268180 DYNA> 268200 536.40000 -3761.47903 1993.14663 -5754.62566 292.12087 DYNA PROP> 21.26447 -3743.38295 2052.51216 18.09608 65.28266 DYNA INTERN> 672.10925 937.51796 0.00000 399.50897 313.93099 DYNA EXTERN> -1789.81881 -3736.89719 0.00000 -2550.97683 0.00000 DYNA PRESS> 0.00000 -43.52177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 268200 536.40000 -3761.47903 1993.14663 -5754.62566 292.12087 DYNA PROP> 21.26447 -3742.14797 2052.51216 19.33107 65.28266 DYNA INTERN> 672.10925 937.51796 0.00000 399.50897 313.93099 DYNA EXTERN> -1789.81881 -3736.89719 0.00000 -2550.97683 0.00000 DYNA PRESS> 0.00000 -43.52177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268200 UPDECI: Nonbond update at step 268220 UPDECI: Nonbond update at step 268240 UPDECI: Nonbond update at step 268260 UPDECI: Nonbond update at step 268280 DYNA> 268300 536.60000 -3761.51685 2049.52606 -5811.04291 300.38399 DYNA PROP> 21.22159 -3743.57275 2108.83814 17.94410 1927.47509 DYNA INTERN> 675.58746 929.15413 0.00000 393.68856 306.30077 DYNA EXTERN> -1835.33723 -3726.06533 0.00000 -2554.37126 0.00000 DYNA PRESS> 0.00000 -1284.98339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268300 UPDECI: Nonbond update at step 268320 UPDECI: Nonbond update at step 268340 UPDECI: Nonbond update at step 268360 UPDECI: Nonbond update at step 268380 DYNA> 268400 536.80000 -3762.12547 2059.48042 -5821.60588 301.84293 DYNA PROP> 20.88633 -3742.33273 2116.91651 19.79274 1455.76030 DYNA INTERN> 640.46295 985.20445 0.00000 400.33797 282.65421 DYNA EXTERN> -1831.25462 -3765.29351 0.00000 -2533.71733 0.00000 DYNA PRESS> 0.00000 -970.50687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 268400 536.80000 -3762.12547 2059.48042 -5821.60588 301.84293 DYNA PROP> 20.88633 -3737.71570 2116.91651 24.40976 1455.76030 DYNA INTERN> 640.46295 985.20445 0.00000 400.33797 282.65421 DYNA EXTERN> -1831.25462 -3765.29351 0.00000 -2533.71733 0.00000 DYNA PRESS> 0.00000 -970.50687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268400 UPDECI: Nonbond update at step 268420 UPDECI: Nonbond update at step 268440 UPDECI: Nonbond update at step 268460 UPDECI: Nonbond update at step 268480 DYNA> 268500 537.00000 -3760.66307 2040.33581 -5800.99888 299.03704 DYNA PROP> 21.30238 -3742.27831 2098.74143 18.38476 1306.91079 DYNA INTERN> 657.77883 940.76549 0.00000 418.14213 301.38740 DYNA EXTERN> -1849.30375 -3732.32679 0.00000 -2537.44219 0.00000 DYNA PRESS> 0.00000 -871.27386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268500 UPDECI: Nonbond update at step 268520 UPDECI: Nonbond update at step 268540 UPDECI: Nonbond update at step 268560 UPDECI: Nonbond update at step 268580 DYNA> 268600 537.20000 -3762.61120 2085.03294 -5847.64415 305.58797 DYNA PROP> 20.88959 -3742.86823 2142.73117 19.74297 3166.51773 DYNA INTERN> 634.19297 975.08458 0.00000 371.36817 310.10751 DYNA EXTERN> -1857.96253 -3717.34795 0.00000 -2563.08688 0.00000 DYNA PRESS> 0.00000 -2111.01182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 268600 537.20000 -3762.61120 2085.03294 -5847.64415 305.58797 DYNA PROP> 20.88959 -3745.39901 2142.73117 17.21219 3166.51773 DYNA INTERN> 634.19297 975.08458 0.00000 371.36817 310.10751 DYNA EXTERN> -1857.96253 -3717.34795 0.00000 -2563.08688 0.00000 DYNA PRESS> 0.00000 -2111.01182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268600 UPDECI: Nonbond update at step 268620 UPDECI: Nonbond update at step 268640 UPDECI: Nonbond update at step 268660 UPDECI: Nonbond update at step 268680 DYNA> 268700 537.40000 -3759.43850 1988.27137 -5747.70987 291.40634 DYNA PROP> 21.80317 -3743.07684 2049.54250 16.36166 1317.76558 DYNA INTERN> 696.09305 960.19391 0.00000 368.78555 306.91400 DYNA EXTERN> -1820.98945 -3703.89944 0.00000 -2554.80748 0.00000 DYNA PRESS> 0.00000 -878.51039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268700 UPDECI: Nonbond update at step 268720 UPDECI: Nonbond update at step 268740 UPDECI: Nonbond update at step 268760 UPDECI: Nonbond update at step 268780 DYNA> 268800 537.60000 -3761.22478 2002.41503 -5763.63981 293.47927 DYNA PROP> 21.29767 -3743.02464 2061.63958 18.20014 2348.25502 DYNA INTERN> 695.61850 950.13296 0.00000 399.27556 305.78812 DYNA EXTERN> -1812.38949 -3730.16596 0.00000 -2571.89950 0.00000 DYNA PRESS> 0.00000 -1565.50335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 268800 537.60000 -3761.22478 2002.41503 -5763.63981 293.47927 DYNA PROP> 21.29767 -3739.38762 2061.63958 21.83716 2348.25502 DYNA INTERN> 695.61850 950.13296 0.00000 399.27556 305.78812 DYNA EXTERN> -1812.38949 -3730.16596 0.00000 -2571.89950 0.00000 DYNA PRESS> 0.00000 -1565.50335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268800 UPDECI: Nonbond update at step 268820 UPDECI: Nonbond update at step 268840 UPDECI: Nonbond update at step 268860 UPDECI: Nonbond update at step 268880 DYNA> 268900 537.80000 -3762.93626 2016.82056 -5779.75682 295.59059 DYNA PROP> 21.11986 -3742.56503 2075.27850 20.37122 1604.69891 DYNA INTERN> 669.56690 949.79993 0.00000 388.24919 326.02696 DYNA EXTERN> -1790.28546 -3756.69544 0.00000 -2566.41890 0.00000 DYNA PRESS> 0.00000 -1069.79927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 268900 UPDECI: Nonbond update at step 268920 UPDECI: Nonbond update at step 268940 UPDECI: Nonbond update at step 268960 UPDECI: Nonbond update at step 268980 DYNA> 269000 538.00000 -3762.27666 2020.30457 -5782.58123 296.10121 DYNA PROP> 21.27985 -3742.84024 2079.73735 19.43641 2836.15146 DYNA INTERN> 673.70545 945.16207 0.00000 388.00922 316.58295 DYNA EXTERN> -1799.78661 -3730.89578 0.00000 -2575.35852 0.00000 DYNA PRESS> 0.00000 -1890.76764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 538.00000 -3762.21665 2038.57989 -5800.79654 298.77969 AVER PROP> 21.19174 -3742.79556 2096.84237 19.42109 2085.87649 AVER INTERN> 665.80864 940.42986 0.00000 392.45508 305.55813 AVER EXTERN> -1821.52127 -3728.87619 0.00000 -2554.65079 0.00000 AVER PRESS> 0.00000 -1390.58433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 538.00000 1.17295 23.64956 24.39916 3.46614 FLUC PROP> 0.22874 0.37021 22.94517 1.20504 849.01386 FLUC INTERN> 18.23221 18.68759 0.00000 13.49100 11.28863 FLUC EXTERN> 21.98430 20.41407 0.00000 12.17067 0.00000 FLUC PRESS> 0.00000 566.00924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.42937602E-04 -1.42937602E-04 E AT STEP 0 : -3742.7240 -3742.7240 CORR. COEFFICIENT : -0.11145753 -0.11145753 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 269000 538.00000 -3762.27666 2020.30457 -5782.58123 296.10121 DYNA PROP> 21.27985 -3741.32754 2079.73735 20.94912 2836.15146 DYNA INTERN> 673.70545 945.16207 0.00000 388.00922 316.58295 DYNA EXTERN> -1799.78661 -3730.89578 0.00000 -2575.35852 0.00000 DYNA PRESS> 0.00000 -1890.76764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269000 UPDECI: Nonbond update at step 269020 UPDECI: Nonbond update at step 269040 UPDECI: Nonbond update at step 269060 UPDECI: Nonbond update at step 269080 DYNA> 269100 538.20000 -3762.98040 2042.18306 -5805.16346 299.30778 DYNA PROP> 21.17831 -3743.15332 2100.68219 19.82708 2453.84702 DYNA INTERN> 662.44216 961.06358 0.00000 396.11706 291.13428 DYNA EXTERN> -1825.77129 -3716.40302 0.00000 -2573.74622 0.00000 DYNA PRESS> 0.00000 -1635.89801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269100 UPDECI: Nonbond update at step 269120 UPDECI: Nonbond update at step 269140 UPDECI: Nonbond update at step 269160 UPDECI: Nonbond update at step 269180 DYNA> 269200 538.40000 -3763.47081 2076.70917 -5840.17998 304.36802 DYNA PROP> 21.06378 -3742.48749 2134.59328 20.98332 2988.74890 DYNA INTERN> 671.97303 947.49658 0.00000 372.22725 295.08412 DYNA EXTERN> -1843.84899 -3705.33303 0.00000 -2577.77894 0.00000 DYNA PRESS> 0.00000 -1992.49927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 269200 538.40000 -3763.47081 2076.70917 -5840.17998 304.36802 DYNA PROP> 21.06378 -3744.94856 2134.59328 18.52225 2988.74890 DYNA INTERN> 671.97303 947.49658 0.00000 372.22725 295.08412 DYNA EXTERN> -1843.84899 -3705.33303 0.00000 -2577.77894 0.00000 DYNA PRESS> 0.00000 -1992.49927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269200 UPDECI: Nonbond update at step 269220 UPDECI: Nonbond update at step 269240 UPDECI: Nonbond update at step 269260 UPDECI: Nonbond update at step 269280 DYNA> 269300 538.60000 -3761.47693 2002.17518 -5763.65211 293.44412 DYNA PROP> 21.32483 -3742.56919 2061.66498 18.90775 1526.04680 DYNA INTERN> 666.27528 990.64119 0.00000 373.07455 301.68222 DYNA EXTERN> -1832.01911 -3690.87283 0.00000 -2572.43341 0.00000 DYNA PRESS> 0.00000 -1017.36453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269300 UPDECI: Nonbond update at step 269320 UPDECI: Nonbond update at step 269340 UPDECI: Nonbond update at step 269360 UPDECI: Nonbond update at step 269380 DYNA> 269400 538.80000 -3759.91514 2013.28645 -5773.20158 295.07262 DYNA PROP> 21.74354 -3742.53638 2074.47487 17.37876 2965.04014 DYNA INTERN> 704.52332 985.16367 0.00000 371.87531 298.18809 DYNA EXTERN> -1851.03329 -3711.02734 0.00000 -2570.89135 0.00000 DYNA PRESS> 0.00000 -1976.69342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 269400 538.80000 -3759.91514 2013.28645 -5773.20158 295.07262 DYNA PROP> 21.74354 -3738.42337 2074.47487 21.49176 2965.04014 DYNA INTERN> 704.52332 985.16367 0.00000 371.87531 298.18809 DYNA EXTERN> -1851.03329 -3711.02734 0.00000 -2570.89135 0.00000 DYNA PRESS> 0.00000 -1976.69342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269400 UPDECI: Nonbond update at step 269420 UPDECI: Nonbond update at step 269440 UPDECI: Nonbond update at step 269460 UPDECI: Nonbond update at step 269480 DYNA> 269500 539.00000 -3762.04417 2029.26222 -5791.30639 297.41407 DYNA PROP> 21.32947 -3742.97236 2088.80214 19.07181 1912.90304 DYNA INTERN> 657.88156 943.38009 0.00000 378.58132 316.16437 DYNA EXTERN> -1846.55571 -3681.18362 0.00000 -2559.57441 0.00000 DYNA PRESS> 0.00000 -1275.26869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269500 UPDECI: Nonbond update at step 269520 UPDECI: Nonbond update at step 269540 UPDECI: Nonbond update at step 269560 UPDECI: Nonbond update at step 269580 DYNA> 269600 539.20000 -3763.80073 2061.10048 -5824.90121 302.08037 DYNA PROP> 21.13354 -3743.13410 2118.92982 20.66664 2920.34560 DYNA INTERN> 657.67545 918.68161 0.00000 392.96539 311.60060 DYNA EXTERN> -1841.90373 -3705.95628 0.00000 -2557.96424 0.00000 DYNA PRESS> 0.00000 -1946.89707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 269600 539.20000 -3763.80073 2061.10048 -5824.90121 302.08037 DYNA PROP> 21.13354 -3735.17648 2118.92982 28.62425 2920.34560 DYNA INTERN> 657.67545 918.68161 0.00000 392.96539 311.60060 DYNA EXTERN> -1841.90373 -3705.95628 0.00000 -2557.96424 0.00000 DYNA PRESS> 0.00000 -1946.89707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269600 UPDECI: Nonbond update at step 269620 UPDECI: Nonbond update at step 269640 UPDECI: Nonbond update at step 269660 UPDECI: Nonbond update at step 269680 DYNA> 269700 539.40000 -3763.36101 2056.21045 -5819.57146 301.36367 DYNA PROP> 21.10901 -3742.32103 2114.13721 21.03998 1610.82274 DYNA INTERN> 654.82124 924.10749 0.00000 388.83552 288.68590 DYNA EXTERN> -1796.35121 -3721.77731 0.00000 -2557.89308 0.00000 DYNA PRESS> 0.00000 -1073.88183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269700 UPDECI: Nonbond update at step 269720 UPDECI: Nonbond update at step 269740 UPDECI: Nonbond update at step 269760 UPDECI: Nonbond update at step 269780 DYNA> 269800 539.60000 -3763.00626 2027.08381 -5790.09007 297.09479 DYNA PROP> 21.09343 -3742.25820 2084.70431 20.74807 4215.86548 DYNA INTERN> 686.92347 930.35362 0.00000 377.52274 312.44048 DYNA EXTERN> -1852.74679 -3681.65295 0.00000 -2562.93064 0.00000 DYNA PRESS> 0.00000 -2810.57698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 269800 539.60000 -3763.00626 2027.08381 -5790.09007 297.09479 DYNA PROP> 21.09343 -3747.27360 2084.70431 15.73267 4215.86548 DYNA INTERN> 686.92347 930.35362 0.00000 377.52274 312.44048 DYNA EXTERN> -1852.74679 -3681.65295 0.00000 -2562.93064 0.00000 DYNA PRESS> 0.00000 -2810.57698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269800 UPDECI: Nonbond update at step 269820 UPDECI: Nonbond update at step 269840 UPDECI: Nonbond update at step 269860 UPDECI: Nonbond update at step 269880 DYNA> 269900 539.80000 -3760.76837 2044.84686 -5805.61523 299.69819 DYNA PROP> 21.40978 -3742.64991 2104.64571 18.11846 2994.34230 DYNA INTERN> 676.22066 944.49788 0.00000 379.93517 310.62231 DYNA EXTERN> -1843.27773 -3701.18691 0.00000 -2572.42661 0.00000 DYNA PRESS> 0.00000 -1996.22820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 269900 UPDECI: Nonbond update at step 269920 UPDECI: Nonbond update at step 269940 UPDECI: Nonbond update at step 269960 UPDECI: Nonbond update at step 269980 DYNA> 270000 540.00000 -3761.71778 2025.09648 -5786.81426 296.80353 DYNA PROP> 21.15012 -3742.35671 2083.94912 19.36107 2328.73894 DYNA INTERN> 650.66854 973.05444 0.00000 386.49898 307.43909 DYNA EXTERN> -1834.29588 -3693.93979 0.00000 -2576.23964 0.00000 DYNA PRESS> 0.00000 -1552.49262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 540.00000 -3762.22368 2039.34607 -5801.56974 298.89198 AVER PROP> 21.27234 -3742.61984 2098.16515 19.60384 2117.09919 AVER INTERN> 667.52042 944.03905 0.00000 384.91083 303.40822 AVER EXTERN> -1822.85447 -3712.35730 0.00000 -2566.23649 0.00000 AVER PRESS> 0.00000 -1411.39946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 540.00000 1.11699 23.40266 24.14175 3.42996 FLUC PROP> 0.21065 0.37390 22.78268 1.14247 776.09661 FLUC INTERN> 17.50602 22.20452 0.00000 10.82784 11.80390 FLUC EXTERN> 19.51367 20.19214 0.00000 7.42672 0.00000 FLUC PRESS> 0.00000 517.39774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.23417767E-04 6.23417767E-04 E AT STEP 0 : -3742.9319 -3742.9319 CORR. COEFFICIENT : 0.48131733 0.48131733 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 270000 540.00000 -3761.71778 2025.09648 -5786.81426 296.80353 DYNA PROP> 21.15012 -3748.54291 2083.94912 13.17487 2328.73894 DYNA INTERN> 650.66854 973.05444 0.00000 386.49898 307.43909 DYNA EXTERN> -1834.29588 -3693.93979 0.00000 -2576.23964 0.00000 DYNA PRESS> 0.00000 -1552.49262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270000 UPDECI: Nonbond update at step 270020 UPDECI: Nonbond update at step 270040 UPDECI: Nonbond update at step 270060 UPDECI: Nonbond update at step 270080 DYNA> 270100 540.20000 -3759.81334 2027.82665 -5787.63999 297.20367 DYNA PROP> 21.57642 -3741.61885 2088.27655 18.19449 2503.65835 DYNA INTERN> 651.01778 938.19770 0.00000 382.84552 321.79386 DYNA EXTERN> -1847.72848 -3657.44367 0.00000 -2576.32269 0.00000 DYNA PRESS> 0.00000 -1669.10557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270100 UPDECI: Nonbond update at step 270120 UPDECI: Nonbond update at step 270140 UPDECI: Nonbond update at step 270160 UPDECI: Nonbond update at step 270180 DYNA> 270200 540.40000 -3759.82812 2025.90483 -5785.73295 296.92200 DYNA PROP> 21.53465 -3741.51845 2085.73671 18.30966 1477.47711 DYNA INTERN> 685.35144 936.08745 0.00000 377.53430 306.24373 DYNA EXTERN> -1818.51668 -3719.89049 0.00000 -2552.54269 0.00000 DYNA PRESS> 0.00000 -984.98474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 270200 540.40000 -3759.82812 2025.90483 -5785.73295 296.92200 DYNA PROP> 21.53465 -3737.82552 2085.73671 22.00260 1477.47711 DYNA INTERN> 685.35144 936.08745 0.00000 377.53430 306.24373 DYNA EXTERN> -1818.51668 -3719.89049 0.00000 -2552.54269 0.00000 DYNA PRESS> 0.00000 -984.98474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270200 UPDECI: Nonbond update at step 270220 UPDECI: Nonbond update at step 270240 UPDECI: Nonbond update at step 270260 UPDECI: Nonbond update at step 270280 DYNA> 270300 540.60000 -3762.80962 2140.20626 -5903.01587 313.67432 DYNA PROP> 20.67691 -3740.50325 2195.80432 22.30637 2000.68905 DYNA INTERN> 609.26021 928.10530 0.00000 376.80338 293.88009 DYNA EXTERN> -1844.74824 -3710.48782 0.00000 -2555.82879 0.00000 DYNA PRESS> 0.00000 -1333.79270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270300 UPDECI: Nonbond update at step 270320 UPDECI: Nonbond update at step 270340 UPDECI: Nonbond update at step 270360 UPDECI: Nonbond update at step 270380 DYNA> 270400 540.80000 -3759.80276 2060.96685 -5820.76960 302.06078 DYNA PROP> 21.29394 -3740.60990 2119.31422 19.19285 2802.88304 DYNA INTERN> 663.55973 906.72451 0.00000 390.36273 311.71261 DYNA EXTERN> -1855.78053 -3690.45597 0.00000 -2546.89267 0.00000 DYNA PRESS> 0.00000 -1868.58869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 270400 540.80000 -3759.80276 2060.96685 -5820.76960 302.06078 DYNA PROP> 21.29394 -3734.49087 2119.31422 25.31189 2802.88304 DYNA INTERN> 663.55973 906.72451 0.00000 390.36273 311.71261 DYNA EXTERN> -1855.78053 -3690.45597 0.00000 -2546.89267 0.00000 DYNA PRESS> 0.00000 -1868.58869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270400 UPDECI: Nonbond update at step 270420 UPDECI: Nonbond update at step 270440 UPDECI: Nonbond update at step 270460 UPDECI: Nonbond update at step 270480 DYNA> 270500 541.00000 -3759.33543 2057.55053 -5816.88596 301.56008 DYNA PROP> 21.26350 -3740.30812 2115.87280 19.02731 1860.78557 DYNA INTERN> 665.69855 947.34540 0.00000 392.08811 301.77715 DYNA EXTERN> -1845.62352 -3739.70244 0.00000 -2538.46921 0.00000 DYNA PRESS> 0.00000 -1240.52371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270500 UPDECI: Nonbond update at step 270520 UPDECI: Nonbond update at step 270540 UPDECI: Nonbond update at step 270560 UPDECI: Nonbond update at step 270580 DYNA> 270600 541.20000 -3759.37315 2066.07005 -5825.44320 302.80872 DYNA PROP> 20.79331 -3738.64325 2122.52189 20.72990 2170.09530 DYNA INTERN> 641.79614 951.44068 0.00000 388.09474 316.79258 DYNA EXTERN> -1850.03367 -3742.33686 0.00000 -2531.19681 0.00000 DYNA PRESS> 0.00000 -1446.73020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 270600 541.20000 -3759.37315 2066.07005 -5825.44320 302.80872 DYNA PROP> 20.79331 -3734.91143 2122.52189 24.46172 2170.09530 DYNA INTERN> 641.79614 951.44068 0.00000 388.09474 316.79258 DYNA EXTERN> -1850.03367 -3742.33686 0.00000 -2531.19681 0.00000 DYNA PRESS> 0.00000 -1446.73020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270600 UPDECI: Nonbond update at step 270620 UPDECI: Nonbond update at step 270640 UPDECI: Nonbond update at step 270660 UPDECI: Nonbond update at step 270680 DYNA> 270700 541.40000 -3757.77604 2016.75083 -5774.52687 295.58037 DYNA PROP> 21.18772 -3739.30017 2074.97951 18.47587 1827.25070 DYNA INTERN> 677.68342 951.88028 0.00000 383.47565 307.00744 DYNA EXTERN> -1860.53210 -3688.11104 0.00000 -2545.93053 0.00000 DYNA PRESS> 0.00000 -1218.16713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270700 UPDECI: Nonbond update at step 270720 UPDECI: Nonbond update at step 270740 UPDECI: Nonbond update at step 270760 UPDECI: Nonbond update at step 270780 DYNA> 270800 541.60000 -3758.52907 2045.96104 -5804.49011 299.86149 DYNA PROP> 21.02997 -3738.72492 2103.07700 19.80416 1944.12345 DYNA INTERN> 649.38214 943.60619 0.00000 384.55714 294.45191 DYNA EXTERN> -1842.40899 -3692.09982 0.00000 -2541.97868 0.00000 DYNA PRESS> 0.00000 -1296.08230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 270800 541.60000 -3758.52907 2045.96104 -5804.49011 299.86149 DYNA PROP> 21.02997 -3740.88095 2103.07700 17.64812 1944.12345 DYNA INTERN> 649.38214 943.60619 0.00000 384.55714 294.45191 DYNA EXTERN> -1842.40899 -3692.09982 0.00000 -2541.97868 0.00000 DYNA PRESS> 0.00000 -1296.08230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270800 UPDECI: Nonbond update at step 270820 UPDECI: Nonbond update at step 270840 UPDECI: Nonbond update at step 270860 UPDECI: Nonbond update at step 270880 DYNA> 270900 541.80000 -3755.10481 2001.09096 -5756.19577 293.28521 DYNA PROP> 21.61690 -3738.84474 2061.47910 16.26007 1732.91617 DYNA INTERN> 682.97559 942.14437 0.00000 411.55291 299.37673 DYNA EXTERN> -1843.59206 -3711.66758 0.00000 -2536.98572 0.00000 DYNA PRESS> 0.00000 -1155.27745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270900 UPDECI: Nonbond update at step 270920 UPDECI: Nonbond update at step 270940 UPDECI: Nonbond update at step 270960 UPDECI: Nonbond update at step 270980 DYNA> 271000 542.00000 -3759.45210 2076.51930 -5835.97140 304.34019 DYNA PROP> 21.00635 -3738.26328 2132.87133 21.18882 2250.46404 DYNA INTERN> 661.63471 922.96824 0.00000 383.33873 296.87638 DYNA EXTERN> -1861.02028 -3705.34448 0.00000 -2534.42469 0.00000 DYNA PRESS> 0.00000 -1500.30936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 542.00000 -3759.39398 2041.71212 -5801.10610 299.23876 AVER PROP> 21.16703 -3740.02599 2099.80542 19.36798 2058.93195 AVER INTERN> 661.42882 945.78833 0.00000 387.95650 304.79862 AVER EXTERN> -1840.08796 -3713.33176 0.00000 -2547.65865 0.00000 AVER PRESS> 0.00000 -1372.62130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 542.00000 1.71683 25.31291 25.74748 3.70993 FLUC PROP> 0.22310 1.22124 24.63774 1.13984 708.85719 FLUC INTERN> 17.35177 20.06601 0.00000 14.47726 12.54261 FLUC EXTERN> 17.25658 24.60014 0.00000 13.93097 0.00000 FLUC PRESS> 0.00000 472.57146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.04269870E-03 4.04269870E-03 E AT STEP 0 : -3742.0494 -3742.0494 CORR. COEFFICIENT : 0.95560723 0.95560723 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 271000 542.00000 -3759.45210 2076.51930 -5835.97140 304.34019 DYNA PROP> 21.00635 -3736.68779 2132.87133 22.76431 2250.46404 DYNA INTERN> 661.63471 922.96824 0.00000 383.33873 296.87638 DYNA EXTERN> -1861.02028 -3705.34448 0.00000 -2534.42469 0.00000 DYNA PRESS> 0.00000 -1500.30936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271000 UPDECI: Nonbond update at step 271020 UPDECI: Nonbond update at step 271040 UPDECI: Nonbond update at step 271060 UPDECI: Nonbond update at step 271080 DYNA> 271100 542.20000 -3760.03069 2088.55656 -5848.58725 306.10440 DYNA PROP> 20.99793 -3739.37212 2145.54686 20.65857 2482.68997 DYNA INTERN> 649.66635 916.82949 0.00000 393.44650 306.92086 DYNA EXTERN> -1840.09642 -3729.54585 0.00000 -2545.80818 0.00000 DYNA PRESS> 0.00000 -1655.12665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271100 UPDECI: Nonbond update at step 271120 UPDECI: Nonbond update at step 271140 UPDECI: Nonbond update at step 271160 UPDECI: Nonbond update at step 271180 DYNA> 271200 542.40000 -3758.38793 2028.43879 -5786.82671 297.29338 DYNA PROP> 21.21577 -3739.74839 2087.18594 18.63954 2263.45195 DYNA INTERN> 677.88591 959.46815 0.00000 387.46376 300.46441 DYNA EXTERN> -1843.77875 -3727.96502 0.00000 -2540.36516 0.00000 DYNA PRESS> 0.00000 -1508.96797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 271200 542.40000 -3758.38793 2028.43879 -5786.82671 297.29338 DYNA PROP> 21.21577 -3735.40084 2087.18594 22.98709 2263.45195 DYNA INTERN> 677.88591 959.46815 0.00000 387.46376 300.46441 DYNA EXTERN> -1843.77875 -3727.96502 0.00000 -2540.36516 0.00000 DYNA PRESS> 0.00000 -1508.96797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271200 UPDECI: Nonbond update at step 271220 UPDECI: Nonbond update at step 271240 UPDECI: Nonbond update at step 271260 UPDECI: Nonbond update at step 271280 DYNA> 271300 542.60000 -3756.58115 2009.78725 -5766.36840 294.55976 DYNA PROP> 21.48792 -3739.19924 2068.97449 17.38191 1986.18823 DYNA INTERN> 698.39925 921.11140 0.00000 401.24465 298.08731 DYNA EXTERN> -1852.76859 -3703.57971 0.00000 -2528.86271 0.00000 DYNA PRESS> 0.00000 -1324.12549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271300 UPDECI: Nonbond update at step 271320 UPDECI: Nonbond update at step 271340 UPDECI: Nonbond update at step 271360 UPDECI: Nonbond update at step 271380 DYNA> 271400 542.80000 -3759.89427 2074.13158 -5834.02585 303.99024 DYNA PROP> 20.91858 -3739.12676 2130.33079 20.76751 1522.92952 DYNA INTERN> 629.22755 947.54618 0.00000 390.94641 309.66271 DYNA EXTERN> -1847.91530 -3732.54933 0.00000 -2530.94406 0.00000 DYNA PRESS> 0.00000 -1015.28635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 271400 542.80000 -3759.89427 2074.13158 -5834.02585 303.99024 DYNA PROP> 20.91858 -3735.66998 2130.33079 24.22429 1522.92952 DYNA INTERN> 629.22755 947.54618 0.00000 390.94641 309.66271 DYNA EXTERN> -1847.91530 -3732.54933 0.00000 -2530.94406 0.00000 DYNA PRESS> 0.00000 -1015.28635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271400 UPDECI: Nonbond update at step 271420 UPDECI: Nonbond update at step 271440 UPDECI: Nonbond update at step 271460 UPDECI: Nonbond update at step 271480 DYNA> 271500 543.00000 -3758.22158 2024.26461 -5782.48619 296.68161 DYNA PROP> 21.38635 -3739.70914 2082.38618 18.51245 2334.77378 DYNA INTERN> 698.15953 895.98287 0.00000 378.83473 299.07687 DYNA EXTERN> -1831.42159 -3672.37010 0.00000 -2550.74851 0.00000 DYNA PRESS> 0.00000 -1556.51585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271500 UPDECI: Nonbond update at step 271520 UPDECI: Nonbond update at step 271540 UPDECI: Nonbond update at step 271560 UPDECI: Nonbond update at step 271580 DYNA> 271600 543.20000 -3756.61278 2022.68100 -5779.29378 296.44951 DYNA PROP> 21.26544 -3739.00129 2081.11563 17.61149 1806.80015 DYNA INTERN> 675.39461 966.92615 0.00000 386.22444 301.68195 DYNA EXTERN> -1845.48670 -3705.95693 0.00000 -2558.07731 0.00000 DYNA PRESS> 0.00000 -1204.53344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 271600 543.20000 -3756.61278 2022.68100 -5779.29378 296.44951 DYNA PROP> 21.26544 -3736.95659 2081.11563 19.65619 1806.80015 DYNA INTERN> 675.39461 966.92615 0.00000 386.22444 301.68195 DYNA EXTERN> -1845.48670 -3705.95693 0.00000 -2558.07731 0.00000 DYNA PRESS> 0.00000 -1204.53344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271600 UPDECI: Nonbond update at step 271620 UPDECI: Nonbond update at step 271640 UPDECI: Nonbond update at step 271660 UPDECI: Nonbond update at step 271680 DYNA> 271700 543.40000 -3758.79306 2013.61286 -5772.40592 295.12046 DYNA PROP> 21.06601 -3739.73782 2070.68314 19.05524 2991.81729 DYNA INTERN> 677.31084 930.71488 0.00000 373.94981 302.85005 DYNA EXTERN> -1773.42844 -3720.99133 0.00000 -2562.81174 0.00000 DYNA PRESS> 0.00000 -1994.54486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271700 UPDECI: Nonbond update at step 271720 UPDECI: Nonbond update at step 271740 UPDECI: Nonbond update at step 271760 UPDECI: Nonbond update at step 271780 DYNA> 271800 543.60000 -3757.14917 1988.94943 -5746.09860 291.50572 DYNA PROP> 21.31693 -3739.44979 2047.21754 17.69939 3361.41541 DYNA INTERN> 698.86605 971.85515 0.00000 381.94922 301.18229 DYNA EXTERN> -1825.58761 -3694.01439 0.00000 -2580.34930 0.00000 DYNA PRESS> 0.00000 -2240.94360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 271800 543.60000 -3757.14917 1988.94943 -5746.09860 291.50572 DYNA PROP> 21.31693 -3737.64969 2047.21754 19.49948 3361.41541 DYNA INTERN> 698.86605 971.85515 0.00000 381.94922 301.18229 DYNA EXTERN> -1825.58761 -3694.01439 0.00000 -2580.34930 0.00000 DYNA PRESS> 0.00000 -2240.94360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271800 UPDECI: Nonbond update at step 271820 UPDECI: Nonbond update at step 271840 UPDECI: Nonbond update at step 271860 UPDECI: Nonbond update at step 271880 DYNA> 271900 543.80000 -3756.75425 2035.90138 -5792.65563 298.38712 DYNA PROP> 21.19363 -3739.22958 2094.21507 17.52467 1209.38560 DYNA INTERN> 678.73547 933.33223 0.00000 387.74854 288.39861 DYNA EXTERN> -1822.25367 -3703.95841 0.00000 -2554.65840 0.00000 DYNA PRESS> 0.00000 -806.25707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 271900 UPDECI: Nonbond update at step 271920 UPDECI: Nonbond update at step 271940 UPDECI: Nonbond update at step 271960 UPDECI: Nonbond update at step 271980 DYNA> 272000 544.00000 -3756.78537 2056.43257 -5813.21794 301.39623 DYNA PROP> 21.21149 -3737.97430 2114.09712 18.81107 1696.19806 DYNA INTERN> 663.45946 970.46017 0.00000 382.10705 292.34418 DYNA EXTERN> -1840.20221 -3744.03450 0.00000 -2537.35210 0.00000 DYNA PRESS> 0.00000 -1130.79871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 544.00000 -3758.39882 2037.63979 -5796.03861 298.64191 AVER PROP> 21.09298 -3739.24160 2095.11322 19.15722 2128.60893 AVER INTERN> 667.62747 944.41282 0.00000 383.86852 299.81276 AVER EXTERN> -1833.85279 -3709.59680 0.00000 -2548.31058 0.00000 AVER PRESS> 0.00000 -1419.07262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 544.00000 1.19311 25.08459 25.69439 3.67646 FLUC PROP> 0.21755 0.49499 24.54502 1.19261 770.15363 FLUC INTERN> 17.41785 22.45387 0.00000 12.63798 12.33360 FLUC EXTERN> 25.96727 19.49178 0.00000 14.75180 0.00000 FLUC PRESS> 0.00000 513.43575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.58711206E-04 4.58711206E-04 E AT STEP 0 : -3739.4712 -3739.4712 CORR. COEFFICIENT : 0.26751892 0.26751892 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 272000 544.00000 -3756.78537 2056.43257 -5813.21794 301.39623 DYNA PROP> 21.21149 -3731.38427 2114.09712 25.40110 1696.19806 DYNA INTERN> 663.45946 970.46017 0.00000 382.10705 292.34418 DYNA EXTERN> -1840.20221 -3744.03450 0.00000 -2537.35210 0.00000 DYNA PRESS> 0.00000 -1130.79871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272000 UPDECI: Nonbond update at step 272020 UPDECI: Nonbond update at step 272040 UPDECI: Nonbond update at step 272060 UPDECI: Nonbond update at step 272080 DYNA> 272100 544.20000 -3757.83419 2030.20854 -5788.04273 297.55276 DYNA PROP> 21.08786 -3738.35620 2087.21377 19.47799 2824.29305 DYNA INTERN> 674.63363 930.44611 0.00000 393.58992 319.30780 DYNA EXTERN> -1822.29368 -3742.99027 0.00000 -2540.73623 0.00000 DYNA PRESS> 0.00000 -1882.86204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272100 UPDECI: Nonbond update at step 272120 UPDECI: Nonbond update at step 272140 UPDECI: Nonbond update at step 272160 UPDECI: Nonbond update at step 272180 DYNA> 272200 544.40000 -3758.62992 2043.03218 -5801.66210 299.43223 DYNA PROP> 20.92455 -3738.25704 2099.42797 20.37287 2169.11703 DYNA INTERN> 648.40918 932.38145 0.00000 392.04861 314.51539 DYNA EXTERN> -1768.73704 -3763.92704 0.00000 -2556.35264 0.00000 DYNA PRESS> 0.00000 -1446.07802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 272200 544.40000 -3758.62992 2043.03218 -5801.66210 299.43223 DYNA PROP> 20.92455 -3745.66183 2099.42797 12.96808 2169.11703 DYNA INTERN> 648.40918 932.38145 0.00000 392.04861 314.51539 DYNA EXTERN> -1768.73704 -3763.92704 0.00000 -2556.35264 0.00000 DYNA PRESS> 0.00000 -1446.07802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272200 UPDECI: Nonbond update at step 272220 UPDECI: Nonbond update at step 272240 UPDECI: Nonbond update at step 272260 UPDECI: Nonbond update at step 272280 DYNA> 272300 544.60000 -3759.48510 2058.78010 -5818.26520 301.74029 DYNA PROP> 20.77513 -3738.54353 2114.46935 20.94157 2548.22756 DYNA INTERN> 639.90400 921.39387 0.00000 394.27559 318.36888 DYNA EXTERN> -1820.73817 -3710.58637 0.00000 -2560.88300 0.00000 DYNA PRESS> 0.00000 -1698.81837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272300 UPDECI: Nonbond update at step 272320 UPDECI: Nonbond update at step 272340 UPDECI: Nonbond update at step 272360 UPDECI: Nonbond update at step 272380 DYNA> 272400 544.80000 -3758.09032 2027.66410 -5785.75442 297.17984 DYNA PROP> 21.09502 -3737.99522 2085.19222 20.09509 2009.21463 DYNA INTERN> 661.43324 958.04419 0.00000 397.87086 300.48363 DYNA EXTERN> -1842.78758 -3695.35171 0.00000 -2565.44705 0.00000 DYNA PRESS> 0.00000 -1339.47642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 272400 544.80000 -3758.09032 2027.66410 -5785.75442 297.17984 DYNA PROP> 21.09502 -3739.39052 2085.19222 18.69979 2009.21463 DYNA INTERN> 661.43324 958.04419 0.00000 397.87086 300.48363 DYNA EXTERN> -1842.78758 -3695.35171 0.00000 -2565.44705 0.00000 DYNA PRESS> 0.00000 -1339.47642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272400 UPDECI: Nonbond update at step 272420 UPDECI: Nonbond update at step 272440 UPDECI: Nonbond update at step 272460 UPDECI: Nonbond update at step 272480 DYNA> 272500 545.00000 -3756.29881 2052.29438 -5808.59319 300.78972 DYNA PROP> 21.30630 -3738.14459 2111.78681 18.15422 2010.50811 DYNA INTERN> 652.50975 918.25584 0.00000 394.65016 337.74789 DYNA EXTERN> -1837.04228 -3721.43167 0.00000 -2553.28289 0.00000 DYNA PRESS> 0.00000 -1340.33874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272500 UPDECI: Nonbond update at step 272520 UPDECI: Nonbond update at step 272540 UPDECI: Nonbond update at step 272560 UPDECI: Nonbond update at step 272580 DYNA> 272600 545.20000 -3757.15331 2054.61545 -5811.76875 301.12990 DYNA PROP> 21.24862 -3737.01243 2112.52854 20.14088 2864.02175 DYNA INTERN> 687.70942 917.93281 0.00000 391.27430 286.13397 DYNA EXTERN> -1826.61412 -3717.05399 0.00000 -2551.15114 0.00000 DYNA PRESS> 0.00000 -1909.34783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 272600 545.20000 -3757.15331 2054.61545 -5811.76875 301.12990 DYNA PROP> 21.24862 -3737.62569 2112.52854 19.52762 2864.02175 DYNA INTERN> 687.70942 917.93281 0.00000 391.27430 286.13397 DYNA EXTERN> -1826.61412 -3717.05399 0.00000 -2551.15114 0.00000 DYNA PRESS> 0.00000 -1909.34783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272600 UPDECI: Nonbond update at step 272620 UPDECI: Nonbond update at step 272640 UPDECI: Nonbond update at step 272660 UPDECI: Nonbond update at step 272680 DYNA> 272700 545.40000 -3756.20329 2043.40820 -5799.61150 299.48734 DYNA PROP> 20.99514 -3735.59179 2101.01469 20.61150 1631.16984 DYNA INTERN> 671.82027 932.42969 0.00000 382.93207 313.48660 DYNA EXTERN> -1818.35853 -3768.84661 0.00000 -2513.07499 0.00000 DYNA PRESS> 0.00000 -1087.44656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272700 UPDECI: Nonbond update at step 272720 UPDECI: Nonbond update at step 272740 UPDECI: Nonbond update at step 272760 UPDECI: Nonbond update at step 272780 DYNA> 272800 545.60000 -3755.61952 2046.20556 -5801.82509 299.89733 DYNA PROP> 21.32368 -3735.60997 2104.95352 20.00955 1705.99162 DYNA INTERN> 666.39010 961.28056 0.00000 383.63293 302.94328 DYNA EXTERN> -1873.54145 -3725.11297 0.00000 -2517.41754 0.00000 DYNA PRESS> 0.00000 -1137.32775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 272800 545.60000 -3755.61952 2046.20556 -5801.82509 299.89733 DYNA PROP> 21.32368 -3733.73631 2104.95352 21.88322 1705.99162 DYNA INTERN> 666.39010 961.28056 0.00000 383.63293 302.94328 DYNA EXTERN> -1873.54145 -3725.11297 0.00000 -2517.41754 0.00000 DYNA PRESS> 0.00000 -1137.32775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272800 UPDECI: Nonbond update at step 272820 UPDECI: Nonbond update at step 272840 UPDECI: Nonbond update at step 272860 UPDECI: Nonbond update at step 272880 DYNA> 272900 545.80000 -3756.26719 2043.33191 -5799.59911 299.47616 DYNA PROP> 21.29785 -3735.51740 2101.74725 20.74980 3277.77725 DYNA INTERN> 703.11981 937.84312 0.00000 380.88103 307.20436 DYNA EXTERN> -1884.94711 -3732.40550 0.00000 -2511.29482 0.00000 DYNA PRESS> 0.00000 -2185.18483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 272900 UPDECI: Nonbond update at step 272920 UPDECI: Nonbond update at step 272940 UPDECI: Nonbond update at step 272960 UPDECI: Nonbond update at step 272980 DYNA> 273000 546.00000 -3754.78674 2077.39003 -5832.17678 304.46781 DYNA PROP> 21.56247 -3735.61195 2137.03446 19.17479 1428.69867 DYNA INTERN> 688.58370 900.91768 0.00000 389.55756 276.24411 DYNA EXTERN> -1858.71976 -3708.96756 0.00000 -2519.79251 0.00000 DYNA PRESS> 0.00000 -952.46578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 546.00000 -3756.66213 2043.35603 -5800.01817 299.47969 AVER PROP> 21.21409 -3737.26164 2101.56266 19.40049 2085.25535 AVER INTERN> 667.32273 940.95314 0.00000 390.01880 307.53904 AVER EXTERN> -1839.54723 -3725.44444 0.00000 -2540.86022 0.00000 AVER PRESS> 0.00000 -1390.17024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 546.00000 1.34172 24.59233 25.11426 3.60432 FLUC PROP> 0.21336 1.14974 24.06274 1.04664 824.39430 FLUC INTERN> 17.37221 20.33321 0.00000 11.22211 12.66022 FLUC EXTERN> 28.72516 21.36671 0.00000 20.15710 0.00000 FLUC PRESS> 0.00000 549.59620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.37062810E-03 3.37062810E-03 E AT STEP 0 : -3738.9486 -3738.9486 CORR. COEFFICIENT : 0.84629206 0.84629206 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 273000 546.00000 -3754.78674 2077.39003 -5832.17678 304.46781 DYNA PROP> 21.56247 -3729.89853 2137.03446 24.88821 1428.69867 DYNA INTERN> 688.58370 900.91768 0.00000 389.55756 276.24411 DYNA EXTERN> -1858.71976 -3708.96756 0.00000 -2519.79251 0.00000 DYNA PRESS> 0.00000 -952.46578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273000 UPDECI: Nonbond update at step 273020 UPDECI: Nonbond update at step 273040 UPDECI: Nonbond update at step 273060 UPDECI: Nonbond update at step 273080 DYNA> 273100 546.20000 -3754.65385 2018.49837 -5773.15222 295.83649 DYNA PROP> 21.49758 -3735.90030 2077.84514 18.75354 2679.55373 DYNA INTERN> 689.91357 948.80866 0.00000 389.99239 296.90644 DYNA EXTERN> -1858.43516 -3719.25167 0.00000 -2521.08644 0.00000 DYNA PRESS> 0.00000 -1786.36915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273100 UPDECI: Nonbond update at step 273120 UPDECI: Nonbond update at step 273140 UPDECI: Nonbond update at step 273160 UPDECI: Nonbond update at step 273180 DYNA> 273200 546.40000 -3756.66054 2097.02541 -5853.68596 307.34562 DYNA PROP> 21.11473 -3735.54879 2154.48786 21.11176 1620.13788 DYNA INTERN> 637.60723 924.96637 0.00000 381.69018 302.80309 DYNA EXTERN> -1852.41194 -3730.27256 0.00000 -2518.06832 0.00000 DYNA PRESS> 0.00000 -1080.09192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 273200 546.40000 -3756.66054 2097.02541 -5853.68596 307.34562 DYNA PROP> 21.11473 -3741.36850 2154.48786 15.29205 1620.13788 DYNA INTERN> 637.60723 924.96637 0.00000 381.69018 302.80309 DYNA EXTERN> -1852.41194 -3730.27256 0.00000 -2518.06832 0.00000 DYNA PRESS> 0.00000 -1080.09192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273200 UPDECI: Nonbond update at step 273220 UPDECI: Nonbond update at step 273240 UPDECI: Nonbond update at step 273260 UPDECI: Nonbond update at step 273280 DYNA> 273300 546.60000 -3757.09869 2050.86974 -5807.96843 300.58092 DYNA PROP> 21.22398 -3737.16894 2109.31244 19.92976 1581.38029 DYNA INTERN> 669.32078 954.90295 0.00000 370.72612 299.73033 DYNA EXTERN> -1835.71038 -3727.16723 0.00000 -2539.77100 0.00000 DYNA PRESS> 0.00000 -1054.25353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273300 UPDECI: Nonbond update at step 273320 UPDECI: Nonbond update at step 273340 UPDECI: Nonbond update at step 273360 UPDECI: Nonbond update at step 273380 DYNA> 273400 546.80000 -3753.18270 2039.77923 -5792.96194 298.95547 DYNA PROP> 21.62285 -3737.44647 2101.59641 15.73623 1274.57101 DYNA INTERN> 675.48629 946.03233 0.00000 392.59501 319.76004 DYNA EXTERN> -1847.18866 -3742.31902 0.00000 -2537.32792 0.00000 DYNA PRESS> 0.00000 -849.71400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 273400 546.80000 -3753.18270 2039.77923 -5792.96194 298.95547 DYNA PROP> 21.62285 -3733.72284 2101.59641 19.45986 1274.57101 DYNA INTERN> 675.48629 946.03233 0.00000 392.59501 319.76004 DYNA EXTERN> -1847.18866 -3742.31902 0.00000 -2537.32792 0.00000 DYNA PRESS> 0.00000 -849.71400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273400 UPDECI: Nonbond update at step 273420 UPDECI: Nonbond update at step 273440 UPDECI: Nonbond update at step 273460 UPDECI: Nonbond update at step 273480 DYNA> 273500 547.00000 -3758.16608 2056.12833 -5814.29441 301.35164 DYNA PROP> 21.02386 -3737.94334 2114.58600 20.22274 2055.19042 DYNA INTERN> 637.23811 970.61184 0.00000 372.78611 297.18487 DYNA EXTERN> -1834.17036 -3706.60851 0.00000 -2551.33647 0.00000 DYNA PRESS> 0.00000 -1370.12694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273500 UPDECI: Nonbond update at step 273520 UPDECI: Nonbond update at step 273540 UPDECI: Nonbond update at step 273560 UPDECI: Nonbond update at step 273580 DYNA> 273600 547.20000 -3758.65499 2044.41805 -5803.07304 299.63535 DYNA PROP> 21.06749 -3738.12576 2103.05835 20.52922 2577.80991 DYNA INTERN> 665.04996 954.47327 0.00000 384.74711 311.56414 DYNA EXTERN> -1833.95326 -3737.56349 0.00000 -2547.39077 0.00000 DYNA PRESS> 0.00000 -1718.53994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 273600 547.20000 -3758.65499 2044.41805 -5803.07304 299.63535 DYNA PROP> 21.06749 -3735.77037 2103.05835 22.88461 2577.80991 DYNA INTERN> 665.04996 954.47327 0.00000 384.74711 311.56414 DYNA EXTERN> -1833.95326 -3737.56349 0.00000 -2547.39077 0.00000 DYNA PRESS> 0.00000 -1718.53994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273600 UPDECI: Nonbond update at step 273620 UPDECI: Nonbond update at step 273640 UPDECI: Nonbond update at step 273660 UPDECI: Nonbond update at step 273680 DYNA> 273700 547.40000 -3758.70866 2046.74049 -5805.44915 299.97573 DYNA PROP> 21.31931 -3738.72379 2105.49516 19.98487 1982.59389 DYNA INTERN> 672.09830 951.59225 0.00000 369.17765 303.43186 DYNA EXTERN> -1818.03379 -3721.16026 0.00000 -2562.55515 0.00000 DYNA PRESS> 0.00000 -1321.72926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273700 UPDECI: Nonbond update at step 273720 UPDECI: Nonbond update at step 273740 UPDECI: Nonbond update at step 273760 UPDECI: Nonbond update at step 273780 DYNA> 273800 547.60000 -3758.20756 1992.24001 -5750.44757 291.98799 DYNA PROP> 21.34077 -3738.73160 2051.81921 19.47596 2458.03447 DYNA INTERN> 675.04852 955.63242 0.00000 384.98870 322.92199 DYNA EXTERN> -1798.99904 -3725.89084 0.00000 -2564.14931 0.00000 DYNA PRESS> 0.00000 -1638.68965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 273800 547.60000 -3758.20756 1992.24001 -5750.44757 291.98799 DYNA PROP> 21.34077 -3739.10483 2051.81921 19.10274 2458.03447 DYNA INTERN> 675.04852 955.63242 0.00000 384.98870 322.92199 DYNA EXTERN> -1798.99904 -3725.89084 0.00000 -2564.14931 0.00000 DYNA PRESS> 0.00000 -1638.68965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273800 UPDECI: Nonbond update at step 273820 UPDECI: Nonbond update at step 273840 UPDECI: Nonbond update at step 273860 UPDECI: Nonbond update at step 273880 DYNA> 273900 547.80000 -3756.50354 2042.22076 -5798.72431 299.31331 DYNA PROP> 21.34579 -3737.76303 2101.87506 18.74052 925.47411 DYNA INTERN> 659.56278 930.80655 0.00000 389.16218 310.28963 DYNA EXTERN> -1824.93096 -3706.60704 0.00000 -2557.00744 0.00000 DYNA PRESS> 0.00000 -616.98274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 273900 UPDECI: Nonbond update at step 273920 UPDECI: Nonbond update at step 273940 UPDECI: Nonbond update at step 273960 UPDECI: Nonbond update at step 273980 DYNA> 274000 548.00000 -3756.20295 2018.19667 -5774.39962 295.79227 DYNA PROP> 21.38739 -3737.41381 2078.05476 18.78914 3786.10236 DYNA INTERN> 677.98596 968.10033 0.00000 380.87676 328.89050 DYNA EXTERN> -1843.31355 -3738.92898 0.00000 -2548.01065 0.00000 DYNA PRESS> 0.00000 -2524.06824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 548.00000 -3757.04420 2050.48858 -5807.53279 300.52506 AVER PROP> 21.31461 -3737.38256 2109.47980 19.66164 2157.03479 AVER INTERN> 668.54926 940.10237 0.00000 382.59127 307.22180 AVER EXTERN> -1838.43853 -3723.49686 0.00000 -2544.06210 0.00000 AVER PRESS> 0.00000 -1438.02320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 548.00000 1.52222 24.55982 25.04716 3.59955 FLUC PROP> 0.21091 1.11693 23.95828 1.08215 798.03925 FLUC INTERN> 18.16706 21.18652 0.00000 10.63863 12.54934 FLUC EXTERN> 24.42133 16.68235 0.00000 15.63071 0.00000 FLUC PRESS> 0.00000 532.02616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.00208274E-03 -3.00208274E-03 E AT STEP 0 : -3735.8800 -3735.8800 CORR. COEFFICIENT : -0.77590099 -0.77590099 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 274000 548.00000 -3756.20295 2018.19667 -5774.39962 295.79227 DYNA PROP> 21.38739 -3738.74185 2078.05476 17.46110 3786.10236 DYNA INTERN> 677.98596 968.10033 0.00000 380.87676 328.89050 DYNA EXTERN> -1843.31355 -3738.92898 0.00000 -2548.01065 0.00000 DYNA PRESS> 0.00000 -2524.06824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274000 UPDECI: Nonbond update at step 274020 UPDECI: Nonbond update at step 274040 UPDECI: Nonbond update at step 274060 UPDECI: Nonbond update at step 274080 DYNA> 274100 548.20000 -3754.39230 1998.20935 -5752.60165 292.86288 DYNA PROP> 21.63107 -3737.03272 2059.13818 17.35959 1938.09226 DYNA INTERN> 694.56700 973.97067 0.00000 357.05172 320.10510 DYNA EXTERN> -1850.02571 -3717.96111 0.00000 -2530.30932 0.00000 DYNA PRESS> 0.00000 -1292.06151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274100 UPDECI: Nonbond update at step 274120 UPDECI: Nonbond update at step 274140 UPDECI: Nonbond update at step 274160 UPDECI: Nonbond update at step 274180 DYNA> 274200 548.40000 -3757.82998 2083.84858 -5841.67856 305.41439 DYNA PROP> 20.92529 -3736.34754 2140.88307 21.48245 1087.64791 DYNA INTERN> 666.88766 923.42938 0.00000 382.76238 294.67178 DYNA EXTERN> -1849.61393 -3726.83465 0.00000 -2532.98119 0.00000 DYNA PRESS> 0.00000 -725.09861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 274200 548.40000 -3757.82998 2083.84858 -5841.67856 305.41439 DYNA PROP> 20.92529 -3739.07908 2140.88307 18.75090 1087.64791 DYNA INTERN> 666.88766 923.42938 0.00000 382.76238 294.67178 DYNA EXTERN> -1849.61393 -3726.83465 0.00000 -2532.98119 0.00000 DYNA PRESS> 0.00000 -725.09861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274200 UPDECI: Nonbond update at step 274220 UPDECI: Nonbond update at step 274240 UPDECI: Nonbond update at step 274260 UPDECI: Nonbond update at step 274280 DYNA> 274300 548.60000 -3757.14207 2044.54873 -5801.69080 299.65450 DYNA PROP> 21.33794 -3737.14445 2103.03724 19.99762 2122.45246 DYNA INTERN> 677.31511 922.78473 0.00000 400.73912 319.02722 DYNA EXTERN> -1841.50204 -3720.62845 0.00000 -2559.42650 0.00000 DYNA PRESS> 0.00000 -1414.96831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274300 UPDECI: Nonbond update at step 274320 UPDECI: Nonbond update at step 274340 UPDECI: Nonbond update at step 274360 UPDECI: Nonbond update at step 274380 DYNA> 274400 548.80000 -3757.54740 2060.91063 -5818.45803 302.05254 DYNA PROP> 21.11501 -3736.70703 2118.41225 20.84037 2115.79036 DYNA INTERN> 657.58130 931.39280 0.00000 391.61847 314.76881 DYNA EXTERN> -1841.71454 -3716.89917 0.00000 -2555.20569 0.00000 DYNA PRESS> 0.00000 -1410.52690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 274400 548.80000 -3757.54740 2060.91063 -5818.45803 302.05254 DYNA PROP> 21.11501 -3736.92584 2118.41225 20.62156 2115.79036 DYNA INTERN> 657.58130 931.39280 0.00000 391.61847 314.76881 DYNA EXTERN> -1841.71454 -3716.89917 0.00000 -2555.20569 0.00000 DYNA PRESS> 0.00000 -1410.52690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274400 UPDECI: Nonbond update at step 274420 UPDECI: Nonbond update at step 274440 UPDECI: Nonbond update at step 274460 UPDECI: Nonbond update at step 274480 DYNA> 274500 549.00000 -3756.63707 2052.89842 -5809.53549 300.87825 DYNA PROP> 21.23633 -3737.07483 2111.56936 19.56224 2199.87679 DYNA INTERN> 671.74962 947.81349 0.00000 386.09728 323.02839 DYNA EXTERN> -1841.36182 -3756.20001 0.00000 -2540.66244 0.00000 DYNA PRESS> 0.00000 -1466.58453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274500 UPDECI: Nonbond update at step 274520 UPDECI: Nonbond update at step 274540 UPDECI: Nonbond update at step 274560 UPDECI: Nonbond update at step 274580 DYNA> 274600 549.20000 -3757.71982 2062.30553 -5820.02535 302.25698 DYNA PROP> 21.26467 -3737.99122 2120.25834 19.72860 2155.92708 DYNA INTERN> 663.39965 956.79607 0.00000 380.55361 322.37814 DYNA EXTERN> -1829.54715 -3762.55153 0.00000 -2551.05415 0.00000 DYNA PRESS> 0.00000 -1437.28472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 274600 549.20000 -3757.71982 2062.30553 -5820.02535 302.25698 DYNA PROP> 21.26467 -3738.89387 2120.25834 18.82595 2155.92708 DYNA INTERN> 663.39965 956.79607 0.00000 380.55361 322.37814 DYNA EXTERN> -1829.54715 -3762.55153 0.00000 -2551.05415 0.00000 DYNA PRESS> 0.00000 -1437.28472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274600 UPDECI: Nonbond update at step 274620 UPDECI: Nonbond update at step 274640 UPDECI: Nonbond update at step 274660 UPDECI: Nonbond update at step 274680 DYNA> 274700 549.40000 -3755.98913 2008.73935 -5764.72848 294.40618 DYNA PROP> 21.48673 -3737.51035 2068.36387 18.47878 1554.46686 DYNA INTERN> 698.49234 946.30679 0.00000 415.23916 299.44397 DYNA EXTERN> -1840.53598 -3730.60283 0.00000 -2553.07193 0.00000 DYNA PRESS> 0.00000 -1036.31124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274700 UPDECI: Nonbond update at step 274720 UPDECI: Nonbond update at step 274740 UPDECI: Nonbond update at step 274760 UPDECI: Nonbond update at step 274780 DYNA> 274800 549.60000 -3756.31366 2053.38429 -5809.69796 300.94946 DYNA PROP> 21.53317 -3737.81973 2113.53839 18.49393 2400.94582 DYNA INTERN> 656.14492 953.54471 0.00000 398.69714 297.78755 DYNA EXTERN> -1827.72660 -3722.14769 0.00000 -2565.99799 0.00000 DYNA PRESS> 0.00000 -1600.63055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 274800 549.60000 -3756.31366 2053.38429 -5809.69796 300.94946 DYNA PROP> 21.53317 -3736.61276 2113.53839 19.70091 2400.94582 DYNA INTERN> 656.14492 953.54471 0.00000 398.69714 297.78755 DYNA EXTERN> -1827.72660 -3722.14769 0.00000 -2565.99799 0.00000 DYNA PRESS> 0.00000 -1600.63055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274800 UPDECI: Nonbond update at step 274820 UPDECI: Nonbond update at step 274840 UPDECI: Nonbond update at step 274860 UPDECI: Nonbond update at step 274880 DYNA> 274900 549.80000 -3756.06274 2022.60517 -5778.66790 296.43839 DYNA PROP> 21.58959 -3737.33513 2083.21306 18.72761 2220.98903 DYNA INTERN> 669.35122 948.76556 0.00000 365.69800 300.72722 DYNA EXTERN> -1783.77852 -3710.21509 0.00000 -2569.21629 0.00000 DYNA PRESS> 0.00000 -1480.65936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 274900 UPDECI: Nonbond update at step 274920 UPDECI: Nonbond update at step 274940 UPDECI: Nonbond update at step 274960 UPDECI: Nonbond update at step 274980 DYNA> 275000 550.00000 -3755.90076 2037.47515 -5793.37591 298.61778 DYNA PROP> 21.41350 -3736.55692 2096.86540 19.34384 1682.57349 DYNA INTERN> 659.76646 942.61875 0.00000 384.93903 323.54457 DYNA EXTERN> -1852.83424 -3686.04361 0.00000 -2565.36687 0.00000 DYNA PRESS> 0.00000 -1121.71566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 550.00000 -3756.80363 2050.14762 -5806.95125 300.47509 AVER PROP> 21.33608 -3737.15586 2109.08998 19.64777 2090.45309 AVER INTERN> 671.52437 939.68278 0.00000 383.48660 311.19016 AVER EXTERN> -1833.21835 -3729.00285 0.00000 -2550.61396 0.00000 AVER PRESS> 0.00000 -1393.63540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 550.00000 1.05615 23.72257 24.32273 3.47684 FLUC PROP> 0.21243 0.44060 23.11913 1.05845 757.00922 FLUC INTERN> 17.19317 21.65661 0.00000 14.47387 13.28509 FLUC EXTERN> 19.47184 20.79677 0.00000 13.06572 0.00000 FLUC PRESS> 0.00000 504.67281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.39321755E-04 -7.39321755E-04 E AT STEP 0 : -3736.7858 -3736.7858 CORR. COEFFICIENT : -0.48439627 -0.48439627 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 275000 550.00000 -3755.90076 2037.47515 -5793.37591 298.61778 DYNA PROP> 21.41350 -3737.81407 2096.86540 18.08668 1682.57349 DYNA INTERN> 659.76646 942.61875 0.00000 384.93903 323.54457 DYNA EXTERN> -1852.83424 -3686.04361 0.00000 -2565.36687 0.00000 DYNA PRESS> 0.00000 -1121.71566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275000 UPDECI: Nonbond update at step 275020 UPDECI: Nonbond update at step 275040 UPDECI: Nonbond update at step 275060 UPDECI: Nonbond update at step 275080 DYNA> 275100 550.20000 -3757.99286 2067.35540 -5825.34826 302.99710 DYNA PROP> 21.38353 -3737.22364 2126.33182 20.76922 2614.35432 DYNA INTERN> 671.21531 915.52389 0.00000 363.68666 320.78844 DYNA EXTERN> -1858.10605 -3677.55155 0.00000 -2560.90497 0.00000 DYNA PRESS> 0.00000 -1742.90288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275100 UPDECI: Nonbond update at step 275120 UPDECI: Nonbond update at step 275140 UPDECI: Nonbond update at step 275160 UPDECI: Nonbond update at step 275180 DYNA> 275200 550.40000 -3756.66435 2031.01318 -5787.67753 297.67069 DYNA PROP> 21.59433 -3736.80638 2091.64458 19.85798 1522.42267 DYNA INTERN> 675.48337 939.67137 0.00000 378.66438 318.12595 DYNA EXTERN> -1829.85045 -3724.07060 0.00000 -2545.70155 0.00000 DYNA PRESS> 0.00000 -1014.94845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 275200 550.40000 -3756.66435 2031.01318 -5787.67753 297.67069 DYNA PROP> 21.59433 -3732.15774 2091.64458 24.50661 1522.42267 DYNA INTERN> 675.48337 939.67137 0.00000 378.66438 318.12595 DYNA EXTERN> -1829.85045 -3724.07060 0.00000 -2545.70155 0.00000 DYNA PRESS> 0.00000 -1014.94845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275200 UPDECI: Nonbond update at step 275220 UPDECI: Nonbond update at step 275240 UPDECI: Nonbond update at step 275260 UPDECI: Nonbond update at step 275280 DYNA> 275300 550.60000 -3756.37038 2065.08332 -5821.45370 302.66410 DYNA PROP> 21.43918 -3735.87416 2124.77520 20.49622 1298.69087 DYNA INTERN> 669.99006 958.50783 0.00000 392.47613 291.66321 DYNA EXTERN> -1872.74042 -3722.64905 0.00000 -2538.70147 0.00000 DYNA PRESS> 0.00000 -865.79391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275300 UPDECI: Nonbond update at step 275320 UPDECI: Nonbond update at step 275340 UPDECI: Nonbond update at step 275360 UPDECI: Nonbond update at step 275380 DYNA> 275400 550.80000 -3755.00610 2015.90271 -5770.90881 295.45606 DYNA PROP> 21.67299 -3735.87663 2076.83003 19.12947 1076.59507 DYNA INTERN> 702.08485 921.39217 0.00000 407.07886 299.66712 DYNA EXTERN> -1855.26710 -3706.34669 0.00000 -2539.51803 0.00000 DYNA PRESS> 0.00000 -717.73005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 275400 550.80000 -3755.00610 2015.90271 -5770.90881 295.45606 DYNA PROP> 21.67299 -3738.33676 2076.83003 16.66934 1076.59507 DYNA INTERN> 702.08485 921.39217 0.00000 407.07886 299.66712 DYNA EXTERN> -1855.26710 -3706.34669 0.00000 -2539.51803 0.00000 DYNA PRESS> 0.00000 -717.73005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275400 UPDECI: Nonbond update at step 275420 UPDECI: Nonbond update at step 275440 UPDECI: Nonbond update at step 275460 UPDECI: Nonbond update at step 275480 DYNA> 275500 551.00000 -3755.93289 2059.87690 -5815.80979 301.90104 DYNA PROP> 21.27922 -3735.28579 2119.18261 20.64710 2692.75364 DYNA INTERN> 664.02705 919.98020 0.00000 398.29217 314.98999 DYNA EXTERN> -1855.97502 -3709.47274 0.00000 -2547.65142 0.00000 DYNA PRESS> 0.00000 -1795.16909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275500 UPDECI: Nonbond update at step 275520 UPDECI: Nonbond update at step 275540 UPDECI: Nonbond update at step 275560 UPDECI: Nonbond update at step 275580 DYNA> 275600 551.20000 -3754.97267 2040.77330 -5795.74597 299.10116 DYNA PROP> 21.65679 -3735.97681 2101.64324 18.99586 863.70159 DYNA INTERN> 679.78034 938.70146 0.00000 391.66985 311.67372 DYNA EXTERN> -1844.09080 -3728.39383 0.00000 -2545.08672 0.00000 DYNA PRESS> 0.00000 -575.80106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 275600 551.20000 -3754.97267 2040.77330 -5795.74597 299.10116 DYNA PROP> 21.65679 -3742.57053 2101.64324 12.40214 863.70159 DYNA INTERN> 679.78034 938.70146 0.00000 391.66985 311.67372 DYNA EXTERN> -1844.09080 -3728.39383 0.00000 -2545.08672 0.00000 DYNA PRESS> 0.00000 -575.80106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275600 UPDECI: Nonbond update at step 275620 UPDECI: Nonbond update at step 275640 UPDECI: Nonbond update at step 275660 UPDECI: Nonbond update at step 275680 DYNA> 275700 551.40000 -3754.68493 2028.16865 -5782.85359 297.25379 DYNA PROP> 21.82415 -3736.15578 2089.76611 18.52915 3065.32186 DYNA INTERN> 714.35305 917.60349 0.00000 384.42582 317.83223 DYNA EXTERN> -1846.08192 -3712.57769 0.00000 -2558.40857 0.00000 DYNA PRESS> 0.00000 -2043.54791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275700 UPDECI: Nonbond update at step 275720 UPDECI: Nonbond update at step 275740 UPDECI: Nonbond update at step 275760 UPDECI: Nonbond update at step 275780 DYNA> 275800 551.60000 -3753.48195 1997.94111 -5751.42306 292.82356 DYNA PROP> 21.72315 -3735.62936 2060.07849 17.85259 2455.14058 DYNA INTERN> 696.56657 990.99767 0.00000 411.91001 296.09793 DYNA EXTERN> -1880.38624 -3714.55953 0.00000 -2552.04948 0.00000 DYNA PRESS> 0.00000 -1636.76039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 275800 551.60000 -3753.48195 1997.94111 -5751.42306 292.82356 DYNA PROP> 21.72315 -3724.72043 2060.07849 28.76152 2455.14058 DYNA INTERN> 696.56657 990.99767 0.00000 411.91001 296.09793 DYNA EXTERN> -1880.38624 -3714.55953 0.00000 -2552.04948 0.00000 DYNA PRESS> 0.00000 -1636.76039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275800 UPDECI: Nonbond update at step 275820 UPDECI: Nonbond update at step 275840 UPDECI: Nonbond update at step 275860 UPDECI: Nonbond update at step 275880 DYNA> 275900 551.80000 -3757.40647 2069.49703 -5826.90350 303.31099 DYNA PROP> 21.41585 -3735.21963 2128.46232 22.18684 2127.23523 DYNA INTERN> 698.89169 942.78381 0.00000 372.57487 266.44362 DYNA EXTERN> -1851.60556 -3726.61760 0.00000 -2529.37433 0.00000 DYNA PRESS> 0.00000 -1418.15682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 275900 UPDECI: Nonbond update at step 275920 UPDECI: Nonbond update at step 275940 UPDECI: Nonbond update at step 275960 UPDECI: Nonbond update at step 275980 DYNA> 276000 552.00000 -3756.77295 2075.27344 -5832.04639 304.15759 DYNA PROP> 21.45650 -3734.66069 2134.62705 22.11226 900.20778 DYNA INTERN> 672.59475 931.99870 0.00000 376.68985 287.54349 DYNA EXTERN> -1861.26058 -3710.11876 0.00000 -2529.49385 0.00000 DYNA PRESS> 0.00000 -600.13852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 552.00000 -3755.92684 2048.15235 -5804.07920 300.18266 AVER PROP> 21.54286 -3735.90318 2108.22898 20.02366 2098.22360 AVER INTERN> 681.45519 947.58176 0.00000 385.53624 301.58685 AVER EXTERN> -1847.56893 -3726.43739 0.00000 -2546.23292 0.00000 AVER PRESS> 0.00000 -1398.81573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 552.00000 1.22070 23.62661 24.34351 3.46278 FLUC PROP> 0.21514 0.72237 22.98704 1.13836 734.74634 FLUC INTERN> 18.09037 20.91974 0.00000 12.92553 12.90111 FLUC EXTERN> 19.49671 17.88153 0.00000 11.86205 0.00000 FLUC PRESS> 0.00000 489.83089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07407070E-03 2.07407070E-03 E AT STEP 0 : -3736.9413 -3736.9413 CORR. COEFFICIENT : 0.82884577 0.82884577 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 276000 552.00000 -3756.77295 2075.27344 -5832.04639 304.15759 DYNA PROP> 21.45650 -3745.24802 2134.62705 11.52492 900.20778 DYNA INTERN> 672.59475 931.99870 0.00000 376.68985 287.54349 DYNA EXTERN> -1861.26058 -3710.11876 0.00000 -2529.49385 0.00000 DYNA PRESS> 0.00000 -600.13852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276000 UPDECI: Nonbond update at step 276020 UPDECI: Nonbond update at step 276040 UPDECI: Nonbond update at step 276060 UPDECI: Nonbond update at step 276080 DYNA> 276100 552.20000 -3753.62134 2030.32029 -5783.94163 297.56914 DYNA PROP> 21.92797 -3734.90047 2092.78729 18.72086 2534.27433 DYNA INTERN> 696.90039 967.83387 0.00000 390.43517 287.98582 DYNA EXTERN> -1867.87051 -3713.30046 0.00000 -2545.92590 0.00000 DYNA PRESS> 0.00000 -1689.51622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276100 UPDECI: Nonbond update at step 276120 UPDECI: Nonbond update at step 276140 UPDECI: Nonbond update at step 276160 UPDECI: Nonbond update at step 276180 DYNA> 276200 552.40000 -3753.60272 2060.09289 -5813.69561 301.93269 DYNA PROP> 21.79838 -3733.88758 2121.92263 19.71514 3551.58632 DYNA INTERN> 697.87845 951.10053 0.00000 370.38195 305.38452 DYNA EXTERN> -1884.03692 -3725.22777 0.00000 -2529.17638 0.00000 DYNA PRESS> 0.00000 -2367.72421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 276200 552.40000 -3753.60272 2060.09289 -5813.69561 301.93269 DYNA PROP> 21.79838 -3727.54866 2121.92263 26.05407 3551.58632 DYNA INTERN> 697.87845 951.10053 0.00000 370.38195 305.38452 DYNA EXTERN> -1884.03692 -3725.22777 0.00000 -2529.17638 0.00000 DYNA PRESS> 0.00000 -2367.72421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276200 UPDECI: Nonbond update at step 276220 UPDECI: Nonbond update at step 276240 UPDECI: Nonbond update at step 276260 UPDECI: Nonbond update at step 276280 DYNA> 276300 552.60000 -3754.03088 2060.29396 -5814.32484 301.96216 DYNA PROP> 21.92328 -3733.96997 2121.52513 20.06091 1141.88625 DYNA INTERN> 673.57545 980.66075 0.00000 364.79655 313.33071 DYNA EXTERN> -1881.22718 -3734.89035 0.00000 -2530.57077 0.00000 DYNA PRESS> 0.00000 -761.25750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276300 UPDECI: Nonbond update at step 276320 UPDECI: Nonbond update at step 276340 UPDECI: Nonbond update at step 276360 UPDECI: Nonbond update at step 276380 DYNA> 276400 552.80000 -3753.86542 2065.47766 -5819.34308 302.72190 DYNA PROP> 21.75998 -3733.32584 2125.79515 20.53958 1994.41585 DYNA INTERN> 691.60141 922.50748 0.00000 380.22651 300.92100 DYNA EXTERN> -1872.60525 -3717.68142 0.00000 -2524.31281 0.00000 DYNA PRESS> 0.00000 -1329.61057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 276400 552.80000 -3753.86542 2065.47766 -5819.34308 302.72190 DYNA PROP> 21.75998 -3730.21119 2125.79515 23.65422 1994.41585 DYNA INTERN> 691.60141 922.50748 0.00000 380.22651 300.92100 DYNA EXTERN> -1872.60525 -3717.68142 0.00000 -2524.31281 0.00000 DYNA PRESS> 0.00000 -1329.61057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276400 UPDECI: Nonbond update at step 276420 UPDECI: Nonbond update at step 276440 UPDECI: Nonbond update at step 276460 UPDECI: Nonbond update at step 276480 DYNA> 276500 553.00000 -3752.20525 2024.65392 -5776.85916 296.73866 DYNA PROP> 22.12088 -3734.52793 2087.67964 17.67731 1456.96950 DYNA INTERN> 713.18074 949.25474 0.00000 384.24547 304.66872 DYNA EXTERN> -1827.54970 -3779.98293 0.00000 -2520.67621 0.00000 DYNA PRESS> 0.00000 -971.31300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276500 UPDECI: Nonbond update at step 276520 UPDECI: Nonbond update at step 276540 UPDECI: Nonbond update at step 276560 UPDECI: Nonbond update at step 276580 DYNA> 276600 553.20000 -3753.92112 2027.47647 -5781.39759 297.15234 DYNA PROP> 21.56796 -3734.49368 2088.23635 19.42744 1810.03983 DYNA INTERN> 676.69195 981.68283 0.00000 386.32805 320.05377 DYNA EXTERN> -1871.42420 -3739.84281 0.00000 -2534.88717 0.00000 DYNA PRESS> 0.00000 -1206.69322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 276600 553.20000 -3753.92112 2027.47647 -5781.39759 297.15234 DYNA PROP> 21.56796 -3733.24420 2088.23635 20.67692 1810.03983 DYNA INTERN> 676.69195 981.68283 0.00000 386.32805 320.05377 DYNA EXTERN> -1871.42420 -3739.84281 0.00000 -2534.88717 0.00000 DYNA PRESS> 0.00000 -1206.69322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276600 UPDECI: Nonbond update at step 276620 UPDECI: Nonbond update at step 276640 UPDECI: Nonbond update at step 276660 UPDECI: Nonbond update at step 276680 DYNA> 276700 553.40000 -3755.37963 2056.88695 -5812.26659 301.46282 DYNA PROP> 21.65626 -3736.37887 2117.72594 19.00077 2747.26276 DYNA INTERN> 689.76643 945.53731 0.00000 367.67833 309.74154 DYNA EXTERN> -1853.02551 -3724.83532 0.00000 -2547.12937 0.00000 DYNA PRESS> 0.00000 -1831.50851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276700 UPDECI: Nonbond update at step 276720 UPDECI: Nonbond update at step 276740 UPDECI: Nonbond update at step 276760 UPDECI: Nonbond update at step 276780 DYNA> 276800 553.60000 -3754.40870 2037.54781 -5791.95651 298.62843 DYNA PROP> 21.52249 -3736.16472 2099.03891 18.24398 1270.10813 DYNA INTERN> 671.90870 970.69863 0.00000 361.79180 323.19860 DYNA EXTERN> -1850.45815 -3714.44685 0.00000 -2554.64924 0.00000 DYNA PRESS> 0.00000 -846.73875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 276800 553.60000 -3754.40870 2037.54781 -5791.95651 298.62843 DYNA PROP> 21.52249 -3737.02486 2099.03891 17.38385 1270.10813 DYNA INTERN> 671.90870 970.69863 0.00000 361.79180 323.19860 DYNA EXTERN> -1850.45815 -3714.44685 0.00000 -2554.64924 0.00000 DYNA PRESS> 0.00000 -846.73875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276800 UPDECI: Nonbond update at step 276820 UPDECI: Nonbond update at step 276840 UPDECI: Nonbond update at step 276860 UPDECI: Nonbond update at step 276880 DYNA> 276900 553.80000 -3756.43736 2084.19355 -5840.63091 305.46495 DYNA PROP> 21.49052 -3735.79886 2143.90370 20.63851 2572.75737 DYNA INTERN> 676.26299 949.73035 0.00000 381.64597 282.75522 DYNA EXTERN> -1843.90062 -3727.37035 0.00000 -2559.75446 0.00000 DYNA PRESS> 0.00000 -1715.17158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 276900 UPDECI: Nonbond update at step 276920 UPDECI: Nonbond update at step 276940 UPDECI: Nonbond update at step 276960 UPDECI: Nonbond update at step 276980 DYNA> 277000 554.00000 -3756.87095 2081.97850 -5838.84946 305.14031 DYNA PROP> 21.50985 -3735.84565 2141.56440 21.02531 726.91395 DYNA INTERN> 650.78680 957.97163 0.00000 376.60133 285.13058 DYNA EXTERN> -1815.47063 -3754.12799 0.00000 -2539.74119 0.00000 DYNA PRESS> 0.00000 -484.60930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 554.00000 -3754.89584 2053.62565 -5808.52149 300.98484 AVER PROP> 21.61824 -3734.69822 2114.20922 20.19762 2093.35206 AVER INTERN> 686.93930 947.89039 0.00000 378.09580 304.48347 AVER EXTERN> -1859.42647 -3729.04423 0.00000 -2537.45975 0.00000 AVER PRESS> 0.00000 -1395.56804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 554.00000 1.38154 24.01548 24.60908 3.51977 FLUC PROP> 0.23613 0.97747 23.39877 1.18914 827.81036 FLUC INTERN> 19.10011 19.76674 0.00000 11.74208 12.66194 FLUC EXTERN> 21.48371 18.58052 0.00000 13.38789 0.00000 FLUC PRESS> 0.00000 551.87358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.22809411E-03 -2.22809411E-03 E AT STEP 0 : -3733.5831 -3733.5831 CORR. COEFFICIENT : -0.65802101 -0.65802101 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 277000 554.00000 -3756.87095 2081.97850 -5838.84946 305.14031 DYNA PROP> 21.50985 -3735.85044 2141.56440 21.02052 726.91395 DYNA INTERN> 650.78680 957.97163 0.00000 376.60133 285.13058 DYNA EXTERN> -1815.47063 -3754.12799 0.00000 -2539.74119 0.00000 DYNA PRESS> 0.00000 -484.60930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277000 UPDECI: Nonbond update at step 277020 UPDECI: Nonbond update at step 277040 UPDECI: Nonbond update at step 277060 UPDECI: Nonbond update at step 277080 DYNA> 277100 554.20000 -3754.63783 2048.11712 -5802.75496 300.17749 DYNA PROP> 21.79210 -3734.89575 2109.32322 19.74208 3326.78377 DYNA INTERN> 719.02340 971.13087 0.00000 370.03379 291.78544 DYNA EXTERN> -1883.57328 -3723.34873 0.00000 -2547.80644 0.00000 DYNA PRESS> 0.00000 -2217.85585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277100 UPDECI: Nonbond update at step 277120 UPDECI: Nonbond update at step 277140 UPDECI: Nonbond update at step 277160 UPDECI: Nonbond update at step 277180 DYNA> 277200 554.40000 -3753.16400 2032.26710 -5785.43110 297.85447 DYNA PROP> 21.86497 -3734.13704 2094.19896 19.02696 2097.72034 DYNA INTERN> 695.18734 956.81864 0.00000 392.19135 291.19423 DYNA EXTERN> -1841.96148 -3737.59042 0.00000 -2541.27075 0.00000 DYNA PRESS> 0.00000 -1398.48023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 277200 554.40000 -3753.16400 2032.26710 -5785.43110 297.85447 DYNA PROP> 21.86497 -3729.47341 2094.19896 23.69059 2097.72034 DYNA INTERN> 695.18734 956.81864 0.00000 392.19135 291.19423 DYNA EXTERN> -1841.96148 -3737.59042 0.00000 -2541.27075 0.00000 DYNA PRESS> 0.00000 -1398.48023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277200 UPDECI: Nonbond update at step 277220 UPDECI: Nonbond update at step 277240 UPDECI: Nonbond update at step 277260 UPDECI: Nonbond update at step 277280 DYNA> 277300 554.60000 -3753.22607 2006.86571 -5760.09178 294.13158 DYNA PROP> 21.83960 -3734.24168 2068.53763 18.98439 1550.63528 DYNA INTERN> 681.83619 924.80220 0.00000 376.57367 340.73418 DYNA EXTERN> -1806.97134 -3723.36286 0.00000 -2553.70383 0.00000 DYNA PRESS> 0.00000 -1033.75685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277300 UPDECI: Nonbond update at step 277320 UPDECI: Nonbond update at step 277340 UPDECI: Nonbond update at step 277360 UPDECI: Nonbond update at step 277380 DYNA> 277400 554.80000 -3755.70312 2025.96143 -5781.66455 296.93030 DYNA PROP> 21.46244 -3733.72839 2085.14665 21.97473 2731.64947 DYNA INTERN> 692.26143 930.57076 0.00000 392.27462 314.31248 DYNA EXTERN> -1822.05136 -3727.14303 0.00000 -2561.88945 0.00000 DYNA PRESS> 0.00000 -1821.09964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 277400 554.80000 -3755.70312 2025.96143 -5781.66455 296.93030 DYNA PROP> 21.46244 -3741.37360 2085.14665 14.32952 2731.64947 DYNA INTERN> 692.26143 930.57076 0.00000 392.27462 314.31248 DYNA EXTERN> -1822.05136 -3727.14303 0.00000 -2561.88945 0.00000 DYNA PRESS> 0.00000 -1821.09964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277400 UPDECI: Nonbond update at step 277420 UPDECI: Nonbond update at step 277440 UPDECI: Nonbond update at step 277460 UPDECI: Nonbond update at step 277480 DYNA> 277500 555.00000 -3755.21435 2057.57534 -5812.78969 301.56371 DYNA PROP> 21.72654 -3735.41650 2118.34643 19.79785 3057.60584 DYNA INTERN> 663.28139 964.08175 0.00000 361.51703 313.89133 DYNA EXTERN> -1840.37908 -3713.03300 0.00000 -2562.14910 0.00000 DYNA PRESS> 0.00000 -2038.40389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277500 UPDECI: Nonbond update at step 277520 UPDECI: Nonbond update at step 277540 UPDECI: Nonbond update at step 277560 UPDECI: Nonbond update at step 277580 DYNA> 277600 555.20000 -3753.64681 2022.97679 -5776.62360 296.49286 DYNA PROP> 21.85453 -3735.22183 2084.95328 18.42498 2744.08514 DYNA INTERN> 719.46876 956.30965 0.00000 369.69718 326.53945 DYNA EXTERN> -1837.30929 -3763.46723 0.00000 -2547.86211 0.00000 DYNA PRESS> 0.00000 -1829.39009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 277600 555.20000 -3753.64681 2022.97679 -5776.62360 296.49286 DYNA PROP> 21.85453 -3736.67730 2084.95328 16.96951 2744.08514 DYNA INTERN> 719.46876 956.30965 0.00000 369.69718 326.53945 DYNA EXTERN> -1837.30929 -3763.46723 0.00000 -2547.86211 0.00000 DYNA PRESS> 0.00000 -1829.39009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277600 UPDECI: Nonbond update at step 277620 UPDECI: Nonbond update at step 277640 UPDECI: Nonbond update at step 277660 UPDECI: Nonbond update at step 277680 DYNA> 277700 555.40000 -3756.07676 2042.38672 -5798.46348 299.33763 DYNA PROP> 21.61578 -3735.86338 2102.71200 20.21338 2031.44520 DYNA INTERN> 682.84046 937.42557 0.00000 398.92685 304.67577 DYNA EXTERN> -1821.14034 -3739.81547 0.00000 -2561.37633 0.00000 DYNA PRESS> 0.00000 -1354.29680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277700 UPDECI: Nonbond update at step 277720 UPDECI: Nonbond update at step 277740 UPDECI: Nonbond update at step 277760 UPDECI: Nonbond update at step 277780 DYNA> 277800 555.60000 -3753.29133 2042.95213 -5796.24346 299.42050 DYNA PROP> 21.78836 -3734.83740 2104.54531 18.45393 1737.74559 DYNA INTERN> 681.36985 940.02304 0.00000 374.53852 306.88039 DYNA EXTERN> -1842.12376 -3698.27227 0.00000 -2558.65923 0.00000 DYNA PRESS> 0.00000 -1158.49706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 277800 555.60000 -3753.29133 2042.95213 -5796.24346 299.42050 DYNA PROP> 21.78836 -3736.12830 2104.54531 17.16304 1737.74559 DYNA INTERN> 681.36985 940.02304 0.00000 374.53852 306.88039 DYNA EXTERN> -1842.12376 -3698.27227 0.00000 -2558.65923 0.00000 DYNA PRESS> 0.00000 -1158.49706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277800 UPDECI: Nonbond update at step 277820 UPDECI: Nonbond update at step 277840 UPDECI: Nonbond update at step 277860 UPDECI: Nonbond update at step 277880 DYNA> 277900 555.80000 -3755.43217 2081.72634 -5837.15850 305.10335 DYNA PROP> 21.46415 -3734.76371 2141.63021 20.66846 881.17726 DYNA INTERN> 686.72932 936.87188 0.00000 376.69442 290.91411 DYNA EXTERN> -1845.30480 -3724.38632 0.00000 -2558.67712 0.00000 DYNA PRESS> 0.00000 -587.45151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 277900 UPDECI: Nonbond update at step 277920 UPDECI: Nonbond update at step 277940 UPDECI: Nonbond update at step 277960 UPDECI: Nonbond update at step 277980 DYNA> 278000 556.00000 -3753.65477 2057.55021 -5811.20497 301.56003 DYNA PROP> 21.82431 -3734.73744 2118.95004 18.91732 2424.50811 DYNA INTERN> 689.77733 955.28754 0.00000 391.03270 307.47073 DYNA EXTERN> -1886.64588 -3700.92753 0.00000 -2567.19987 0.00000 DYNA PRESS> 0.00000 -1616.33874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 556.00000 -3754.94414 2047.78063 -5802.72477 300.12817 AVER PROP> 21.65893 -3734.78346 2108.27121 20.16068 2159.21324 AVER INTERN> 688.70977 945.81622 0.00000 374.54246 310.79123 AVER EXTERN> -1843.56367 -3722.93051 0.00000 -2556.09027 0.00000 AVER PRESS> 0.00000 -1439.47549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 556.00000 1.18230 24.30932 25.05579 3.56284 FLUC PROP> 0.21162 0.61644 23.63717 1.14509 741.26865 FLUC INTERN> 17.51592 20.60177 0.00000 13.66738 12.40878 FLUC EXTERN> 20.80169 19.35279 0.00000 8.08548 0.00000 FLUC PRESS> 0.00000 494.17910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.89947027E-04 -4.89947027E-04 E AT STEP 0 : -3734.5382 -3734.5382 CORR. COEFFICIENT : -0.22943841 -0.22943841 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 278000 556.00000 -3753.65477 2057.55021 -5811.20497 301.56003 DYNA PROP> 21.82431 -3735.55016 2118.95004 18.10460 2424.50811 DYNA INTERN> 689.77733 955.28754 0.00000 391.03270 307.47073 DYNA EXTERN> -1886.64588 -3700.92753 0.00000 -2567.19987 0.00000 DYNA PRESS> 0.00000 -1616.33874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278000 UPDECI: Nonbond update at step 278020 UPDECI: Nonbond update at step 278040 UPDECI: Nonbond update at step 278060 UPDECI: Nonbond update at step 278080 DYNA> 278100 556.20000 -3753.50692 2038.94721 -5792.45413 298.83352 DYNA PROP> 21.75386 -3734.50195 2099.89739 19.00497 1481.24778 DYNA INTERN> 687.27040 934.03232 0.00000 401.74810 325.39088 DYNA EXTERN> -1840.18214 -3752.43477 0.00000 -2548.27891 0.00000 DYNA PRESS> 0.00000 -987.49852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278100 UPDECI: Nonbond update at step 278120 UPDECI: Nonbond update at step 278140 UPDECI: Nonbond update at step 278160 UPDECI: Nonbond update at step 278180 DYNA> 278200 556.40000 -3755.26235 2081.66335 -5836.92570 305.09412 DYNA PROP> 21.42335 -3734.03464 2140.66625 21.22771 2823.24599 DYNA INTERN> 698.13328 914.55017 0.00000 385.96240 317.24883 DYNA EXTERN> -1844.24164 -3755.28612 0.00000 -2553.29262 0.00000 DYNA PRESS> 0.00000 -1882.16399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 278200 556.40000 -3755.26235 2081.66335 -5836.92570 305.09412 DYNA PROP> 21.42335 -3738.25188 2140.66625 17.01047 2823.24599 DYNA INTERN> 698.13328 914.55017 0.00000 385.96240 317.24883 DYNA EXTERN> -1844.24164 -3755.28612 0.00000 -2553.29262 0.00000 DYNA PRESS> 0.00000 -1882.16399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278200 UPDECI: Nonbond update at step 278220 UPDECI: Nonbond update at step 278240 UPDECI: Nonbond update at step 278260 UPDECI: Nonbond update at step 278280 DYNA> 278300 556.60000 -3753.76677 2085.32981 -5839.09658 305.63148 DYNA PROP> 21.52686 -3733.15580 2144.55919 20.61097 897.95758 DYNA INTERN> 660.05037 945.06928 0.00000 398.73813 306.73180 DYNA EXTERN> -1852.94594 -3751.00469 0.00000 -2545.73553 0.00000 DYNA PRESS> 0.00000 -598.63838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278300 UPDECI: Nonbond update at step 278320 UPDECI: Nonbond update at step 278340 UPDECI: Nonbond update at step 278360 UPDECI: Nonbond update at step 278380 DYNA> 278400 556.80000 -3752.27000 2060.81078 -5813.08077 302.03791 DYNA PROP> 21.73956 -3732.89177 2121.06760 19.37822 2093.77765 DYNA INTERN> 696.52450 913.11414 0.00000 381.57321 323.15056 DYNA EXTERN> -1878.06208 -3711.25462 0.00000 -2538.12647 0.00000 DYNA PRESS> 0.00000 -1395.85176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99270 OLD TEMPERATURE - 302.0379 NEW TEMPERATURE - 297.6421 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608940E-02 -1.12755509E-02 51.691037 VELOCITY : 2.71438682E-14 -2.73342418E-14 2.23166300E-04 ANGULAR MOMENTUM : 5.0839894 -31.910799 -2.14527726E-08 KINETIC ENERGY : 7.05718119E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 278400 556.80000 -3782.26316 2030.81761 -5813.08077 297.64203 DYNA PROP> 21.73956 -3762.17327 2091.06718 20.08989 2090.19434 DYNA INTERN> 696.52450 913.11414 0.00000 381.57321 323.15056 DYNA EXTERN> -1878.06208 -3711.25462 0.00000 -2538.12647 0.00000 DYNA PRESS> 0.00000 -1393.46290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278400 UPDECI: Nonbond update at step 278420 UPDECI: Nonbond update at step 278440 UPDECI: Nonbond update at step 278460 UPDECI: Nonbond update at step 278480 DYNA> 278500 557.00000 -3784.11846 2047.09215 -5831.21062 300.02727 DYNA PROP> 21.28080 -3763.51415 2105.29967 20.60431 2081.01747 DYNA INTERN> 663.93860 942.53462 0.00000 375.82022 309.64253 DYNA EXTERN> -1880.58168 -3707.06895 0.00000 -2535.49596 0.00000 DYNA PRESS> 0.00000 -1387.34498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278500 UPDECI: Nonbond update at step 278520 UPDECI: Nonbond update at step 278540 UPDECI: Nonbond update at step 278560 UPDECI: Nonbond update at step 278580 DYNA> 278600 557.20000 -3782.86014 2037.45132 -5820.31146 298.61428 DYNA PROP> 21.33428 -3763.29410 2096.50309 19.56604 3481.36835 DYNA INTERN> 696.91997 933.50028 0.00000 364.11995 331.81249 DYNA EXTERN> -1903.71831 -3690.23943 0.00000 -2552.70642 0.00000 DYNA PRESS> 0.00000 -2320.91223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 278600 557.20000 -3782.86014 2037.45132 -5820.31146 298.61428 DYNA PROP> 21.33428 -3768.03159 2096.50309 14.82855 3481.36835 DYNA INTERN> 696.91997 933.50028 0.00000 364.11995 331.81249 DYNA EXTERN> -1903.71831 -3690.23943 0.00000 -2552.70642 0.00000 DYNA PRESS> 0.00000 -2320.91223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278600 UPDECI: Nonbond update at step 278620 UPDECI: Nonbond update at step 278640 UPDECI: Nonbond update at step 278660 UPDECI: Nonbond update at step 278680 DYNA> 278700 557.40000 -3781.06829 1996.73241 -5777.80070 292.64641 DYNA PROP> 21.75728 -3763.44237 2057.51571 17.62592 1365.14867 DYNA INTERN> 674.11193 924.10856 0.00000 383.86086 329.55116 DYNA EXTERN> -1825.14032 -3720.04998 0.00000 -2544.24291 0.00000 DYNA PRESS> 0.00000 -910.09911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278700 UPDECI: Nonbond update at step 278720 UPDECI: Nonbond update at step 278740 UPDECI: Nonbond update at step 278760 UPDECI: Nonbond update at step 278780 DYNA> 278800 557.60000 -3784.69429 2061.19413 -5845.88842 302.09409 DYNA PROP> 20.98240 -3763.05405 2118.09076 21.64024 1685.42459 DYNA INTERN> 646.49605 910.92944 0.00000 385.78776 308.24542 DYNA EXTERN> -1843.44125 -3698.79211 0.00000 -2555.11373 0.00000 DYNA PRESS> 0.00000 -1123.61639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 278800 557.60000 -3784.69429 2061.19413 -5845.88842 302.09409 DYNA PROP> 20.98240 -3767.37665 2118.09076 17.31764 1685.42459 DYNA INTERN> 646.49605 910.92944 0.00000 385.78776 308.24542 DYNA EXTERN> -1843.44125 -3698.79211 0.00000 -2555.11373 0.00000 DYNA PRESS> 0.00000 -1123.61639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278800 UPDECI: Nonbond update at step 278820 UPDECI: Nonbond update at step 278840 UPDECI: Nonbond update at step 278860 UPDECI: Nonbond update at step 278880 DYNA> 278900 557.80000 -3784.19843 2080.71086 -5864.90929 304.95452 DYNA PROP> 20.99737 -3762.96749 2137.58655 21.23095 1073.89740 DYNA INTERN> 631.03433 926.88657 0.00000 389.81297 306.14412 DYNA EXTERN> -1856.76271 -3709.93412 0.00000 -2552.09044 0.00000 DYNA PRESS> 0.00000 -715.93160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 278900 UPDECI: Nonbond update at step 278920 UPDECI: Nonbond update at step 278940 UPDECI: Nonbond update at step 278960 UPDECI: Nonbond update at step 278980 DYNA> 279000 558.00000 -3782.53652 2042.55891 -5825.09543 299.36287 DYNA PROP> 21.36630 -3762.97442 2101.10288 19.56210 2283.43836 DYNA INTERN> 685.13500 947.05293 0.00000 368.33439 296.64223 DYNA EXTERN> -1854.41470 -3711.38921 0.00000 -2556.45608 0.00000 DYNA PRESS> 0.00000 -1522.29224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 558.00000 -3771.17555 2047.63914 -5818.81470 300.10744 AVER PROP> 21.46111 -3751.40296 2106.95579 19.77259 2062.57201 AVER INTERN> 679.63074 936.19469 0.00000 381.26477 311.77345 AVER EXTERN> -1859.30751 -3720.21811 0.00000 -2548.15273 0.00000 AVER PRESS> 0.00000 -1375.04801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 558.00000 14.29791 28.52998 27.89576 4.18143 FLUC PROP> 0.24294 14.43656 28.15084 1.20408 816.96215 FLUC INTERN> 19.99186 22.52951 0.00000 13.53222 12.16124 FLUC EXTERN> 22.06429 23.46576 0.00000 8.92423 0.00000 FLUC PRESS> 0.00000 544.64143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.18160008E-02 -4.18160008E-02 E AT STEP 0 : -3730.4741 -3730.4741 CORR. COEFFICIENT : -0.83615739 -0.83615739 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 279000 558.00000 -3782.53652 2042.55891 -5825.09543 299.36287 DYNA PROP> 21.36630 -3766.03091 2101.10288 16.50561 2283.43836 DYNA INTERN> 685.13500 947.05293 0.00000 368.33439 296.64223 DYNA EXTERN> -1854.41470 -3711.38921 0.00000 -2556.45608 0.00000 DYNA PRESS> 0.00000 -1522.29224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279000 UPDECI: Nonbond update at step 279020 UPDECI: Nonbond update at step 279040 UPDECI: Nonbond update at step 279060 UPDECI: Nonbond update at step 279080 DYNA> 279100 558.20000 -3782.06285 1982.06783 -5764.13067 290.49713 DYNA PROP> 21.63785 -3764.30866 2041.96455 17.75419 3046.76769 DYNA INTERN> 704.63932 961.81153 0.00000 362.44993 332.42698 DYNA EXTERN> -1836.71228 -3714.22900 0.00000 -2574.51716 0.00000 DYNA PRESS> 0.00000 -2031.17846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279100 UPDECI: Nonbond update at step 279120 UPDECI: Nonbond update at step 279140 UPDECI: Nonbond update at step 279160 UPDECI: Nonbond update at step 279180 DYNA> 279200 558.40000 -3786.23406 2054.03925 -5840.27331 301.04546 DYNA PROP> 20.97828 -3764.65110 2110.54867 21.58295 2621.29109 DYNA INTERN> 670.36322 908.24118 0.00000 385.56717 314.77655 DYNA EXTERN> -1848.50615 -3696.67072 0.00000 -2574.04457 0.00000 DYNA PRESS> 0.00000 -1747.52739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 279200 558.40000 -3786.23406 2054.03925 -5840.27331 301.04546 DYNA PROP> 20.97828 -3770.79803 2110.54867 15.43603 2621.29109 DYNA INTERN> 670.36322 908.24118 0.00000 385.56717 314.77655 DYNA EXTERN> -1848.50615 -3696.67072 0.00000 -2574.04457 0.00000 DYNA PRESS> 0.00000 -1747.52739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279200 UPDECI: Nonbond update at step 279220 UPDECI: Nonbond update at step 279240 UPDECI: Nonbond update at step 279260 UPDECI: Nonbond update at step 279280 DYNA> 279300 558.60000 -3782.47528 1998.60787 -5781.08314 292.92128 DYNA PROP> 21.72129 -3764.20995 2059.24438 18.26533 2309.12999 DYNA INTERN> 706.86050 910.24511 0.00000 379.90576 333.02252 DYNA EXTERN> -1860.96132 -3694.22512 0.00000 -2555.93059 0.00000 DYNA PRESS> 0.00000 -1539.41999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279300 UPDECI: Nonbond update at step 279320 UPDECI: Nonbond update at step 279340 UPDECI: Nonbond update at step 279360 UPDECI: Nonbond update at step 279380 DYNA> 279400 558.80000 -3784.52855 2057.30486 -5841.83341 301.52407 DYNA PROP> 21.26613 -3763.51519 2115.48318 21.01336 1853.47672 DYNA INTERN> 671.89308 930.94505 0.00000 374.32425 312.83047 DYNA EXTERN> -1897.02018 -3698.21579 0.00000 -2536.59029 0.00000 DYNA PRESS> 0.00000 -1235.65114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 279400 558.80000 -3784.52855 2057.30486 -5841.83341 301.52407 DYNA PROP> 21.26613 -3768.65417 2115.48318 15.87438 1853.47672 DYNA INTERN> 671.89308 930.94505 0.00000 374.32425 312.83047 DYNA EXTERN> -1897.02018 -3698.21579 0.00000 -2536.59029 0.00000 DYNA PRESS> 0.00000 -1235.65114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279400 UPDECI: Nonbond update at step 279420 UPDECI: Nonbond update at step 279440 UPDECI: Nonbond update at step 279460 UPDECI: Nonbond update at step 279480 DYNA> 279500 559.00000 -3782.59585 2044.79428 -5827.39014 299.69049 DYNA PROP> 21.39791 -3763.30484 2104.21448 19.29102 1550.82445 DYNA INTERN> 678.32210 930.36108 0.00000 391.57919 301.09749 DYNA EXTERN> -1893.23163 -3706.11344 0.00000 -2529.40493 0.00000 DYNA PRESS> 0.00000 -1033.88297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279500 UPDECI: Nonbond update at step 279520 UPDECI: Nonbond update at step 279540 UPDECI: Nonbond update at step 279560 UPDECI: Nonbond update at step 279580 DYNA> 279600 559.20000 -3780.60085 2027.12380 -5807.72465 297.10065 DYNA PROP> 21.56596 -3762.20797 2087.36425 18.39288 1632.54002 DYNA INTERN> 686.96395 959.51175 0.00000 372.93787 284.68655 DYNA EXTERN> -1867.76938 -3720.49326 0.00000 -2523.56212 0.00000 DYNA PRESS> 0.00000 -1088.36001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 279600 559.20000 -3780.60085 2027.12380 -5807.72465 297.10065 DYNA PROP> 21.56596 -3766.09462 2087.36425 14.50623 1632.54002 DYNA INTERN> 686.96395 959.51175 0.00000 372.93787 284.68655 DYNA EXTERN> -1867.76938 -3720.49326 0.00000 -2523.56212 0.00000 DYNA PRESS> 0.00000 -1088.36001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279600 UPDECI: Nonbond update at step 279620 UPDECI: Nonbond update at step 279640 UPDECI: Nonbond update at step 279660 UPDECI: Nonbond update at step 279680 DYNA> 279700 559.40000 -3782.25316 2053.02973 -5835.28289 300.89750 DYNA PROP> 21.36793 -3762.50045 2112.49113 19.75271 1988.54560 DYNA INTERN> 652.76773 953.94890 0.00000 377.56476 305.01610 DYNA EXTERN> -1878.16821 -3712.17203 0.00000 -2534.24013 0.00000 DYNA PRESS> 0.00000 -1325.69706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279700 UPDECI: Nonbond update at step 279720 UPDECI: Nonbond update at step 279740 UPDECI: Nonbond update at step 279760 UPDECI: Nonbond update at step 279780 DYNA> 279800 559.60000 -3782.44009 2026.79141 -5809.23150 297.05194 DYNA PROP> 21.64967 -3763.15750 2086.69387 19.28259 2207.91163 DYNA INTERN> 700.21303 923.10183 0.00000 411.82034 304.75858 DYNA EXTERN> -1860.80579 -3752.54843 0.00000 -2535.77106 0.00000 DYNA PRESS> 0.00000 -1471.94108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 279800 559.60000 -3782.44009 2026.79141 -5809.23150 297.05194 DYNA PROP> 21.64967 -3763.29972 2086.69387 19.14037 2207.91163 DYNA INTERN> 700.21303 923.10183 0.00000 411.82034 304.75858 DYNA EXTERN> -1860.80579 -3752.54843 0.00000 -2535.77106 0.00000 DYNA PRESS> 0.00000 -1471.94108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279800 UPDECI: Nonbond update at step 279820 UPDECI: Nonbond update at step 279840 UPDECI: Nonbond update at step 279860 UPDECI: Nonbond update at step 279880 DYNA> 279900 559.80000 -3782.86610 2025.97519 -5808.84128 296.93231 DYNA PROP> 21.69343 -3763.40846 2085.68288 19.45764 2359.68949 DYNA INTERN> 709.32470 950.06618 0.00000 386.40819 279.51605 DYNA EXTERN> -1842.60050 -3744.28776 0.00000 -2547.26815 0.00000 DYNA PRESS> 0.00000 -1573.12633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 279900 UPDECI: Nonbond update at step 279920 UPDECI: Nonbond update at step 279940 UPDECI: Nonbond update at step 279960 UPDECI: Nonbond update at step 279980 DYNA> 280000 560.00000 -3783.47284 2042.01431 -5825.48715 299.28305 DYNA PROP> 21.61681 -3763.04201 2101.17044 20.43083 2865.58170 DYNA INTERN> 696.84429 924.37560 0.00000 385.86053 292.14392 DYNA EXTERN> -1838.95903 -3727.63924 0.00000 -2558.11322 0.00000 DYNA PRESS> 0.00000 -1910.38780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 560.00000 -3783.07364 2043.89141 -5826.96504 299.55816 AVER PROP> 21.40903 -3763.36316 2103.01992 19.71048 2140.90225 AVER INTERN> 675.29739 937.06717 0.00000 381.89313 301.79037 AVER EXTERN> -1860.22198 -3716.65689 0.00000 -2546.13422 0.00000 AVER PRESS> 0.00000 -1427.26817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 560.00000 1.36073 24.80481 25.40344 3.63546 FLUC PROP> 0.22953 0.80370 24.13246 1.25877 755.36468 FLUC INTERN> 18.72994 21.34908 0.00000 12.68791 12.69128 FLUC EXTERN> 25.41002 21.78863 0.00000 17.92157 0.00000 FLUC PRESS> 0.00000 503.57646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.49653369E-03 1.49653369E-03 E AT STEP 0 : -3764.1122 -3764.1122 CORR. COEFFICIENT : 0.53752853 0.53752853 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 280000 560.00000 -3783.47284 2042.01431 -5825.48715 299.28305 DYNA PROP> 21.61681 -3764.17821 2101.17044 19.29463 2865.58170 DYNA INTERN> 696.84429 924.37560 0.00000 385.86053 292.14392 DYNA EXTERN> -1838.95903 -3727.63924 0.00000 -2558.11322 0.00000 DYNA PRESS> 0.00000 -1910.38780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280000 UPDECI: Nonbond update at step 280020 UPDECI: Nonbond update at step 280040 UPDECI: Nonbond update at step 280060 UPDECI: Nonbond update at step 280080 DYNA> 280100 560.20000 -3782.88035 2042.32482 -5825.20518 299.32856 DYNA PROP> 21.41753 -3762.73129 2101.78456 20.14906 1966.73453 DYNA INTERN> 665.24937 917.80395 0.00000 382.15402 295.56281 DYNA EXTERN> -1841.48232 -3686.15834 0.00000 -2558.33467 0.00000 DYNA PRESS> 0.00000 -1311.15635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280100 UPDECI: Nonbond update at step 280120 UPDECI: Nonbond update at step 280140 UPDECI: Nonbond update at step 280160 UPDECI: Nonbond update at step 280180 DYNA> 280200 560.40000 -3784.18668 2030.91818 -5815.10486 297.65677 DYNA PROP> 21.27046 -3762.62246 2089.42172 21.56422 1262.43886 DYNA INTERN> 649.84250 929.23138 0.00000 392.61328 323.73490 DYNA EXTERN> -1842.10354 -3708.82204 0.00000 -2559.60134 0.00000 DYNA PRESS> 0.00000 -841.62591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 280200 560.40000 -3784.18668 2030.91818 -5815.10486 297.65677 DYNA PROP> 21.27046 -3766.25327 2089.42172 17.93341 1262.43886 DYNA INTERN> 649.84250 929.23138 0.00000 392.61328 323.73490 DYNA EXTERN> -1842.10354 -3708.82204 0.00000 -2559.60134 0.00000 DYNA PRESS> 0.00000 -841.62591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280200 UPDECI: Nonbond update at step 280220 UPDECI: Nonbond update at step 280240 UPDECI: Nonbond update at step 280260 UPDECI: Nonbond update at step 280280 DYNA> 280300 560.60000 -3782.53574 2053.51766 -5836.05340 300.96901 DYNA PROP> 21.77405 -3763.28552 2113.60303 19.25022 1012.21945 DYNA INTERN> 696.54145 930.64980 0.00000 365.80699 297.60226 DYNA EXTERN> -1833.55328 -3726.69007 0.00000 -2566.41054 0.00000 DYNA PRESS> 0.00000 -674.81297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280300 UPDECI: Nonbond update at step 280320 UPDECI: Nonbond update at step 280340 UPDECI: Nonbond update at step 280360 UPDECI: Nonbond update at step 280380 DYNA> 280400 560.80000 -3779.85642 1982.73297 -5762.58940 290.59462 DYNA PROP> 22.02843 -3763.19069 2045.31345 16.66573 2286.73094 DYNA INTERN> 710.45636 957.53883 0.00000 376.01136 300.44081 DYNA EXTERN> -1826.20397 -3708.84347 0.00000 -2571.98933 0.00000 DYNA PRESS> 0.00000 -1524.48729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 280400 560.80000 -3779.85642 1982.73297 -5762.58940 290.59462 DYNA PROP> 22.02843 -3756.98903 2045.31345 22.86739 2286.73094 DYNA INTERN> 710.45636 957.53883 0.00000 376.01136 300.44081 DYNA EXTERN> -1826.20397 -3708.84347 0.00000 -2571.98933 0.00000 DYNA PRESS> 0.00000 -1524.48729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280400 UPDECI: Nonbond update at step 280420 UPDECI: Nonbond update at step 280440 UPDECI: Nonbond update at step 280460 UPDECI: Nonbond update at step 280480 DYNA> 280500 561.00000 -3781.58840 2029.67674 -5811.26514 297.47482 DYNA PROP> 21.73138 -3762.55864 2090.33194 19.02976 2290.54863 DYNA INTERN> 687.03053 917.59673 0.00000 375.87469 313.48314 DYNA EXTERN> -1829.75743 -3709.94965 0.00000 -2565.54315 0.00000 DYNA PRESS> 0.00000 -1527.03242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280500 UPDECI: Nonbond update at step 280520 UPDECI: Nonbond update at step 280540 UPDECI: Nonbond update at step 280560 UPDECI: Nonbond update at step 280580 DYNA> 280600 561.20000 -3782.40219 2050.31634 -5832.71853 300.49982 DYNA PROP> 21.70581 -3762.64098 2110.94451 19.76121 1344.95440 DYNA INTERN> 691.08668 899.85258 0.00000 395.74752 290.56382 DYNA EXTERN> -1843.65213 -3718.71614 0.00000 -2547.60086 0.00000 DYNA PRESS> 0.00000 -896.63627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 280600 561.20000 -3782.40219 2050.31634 -5832.71853 300.49982 DYNA PROP> 21.70581 -3757.00003 2110.94451 25.40217 1344.95440 DYNA INTERN> 691.08668 899.85258 0.00000 395.74752 290.56382 DYNA EXTERN> -1843.65213 -3718.71614 0.00000 -2547.60086 0.00000 DYNA PRESS> 0.00000 -896.63627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280600 UPDECI: Nonbond update at step 280620 UPDECI: Nonbond update at step 280640 UPDECI: Nonbond update at step 280660 UPDECI: Nonbond update at step 280680 DYNA> 280700 561.40000 -3784.37555 2089.37010 -5873.74566 306.22364 DYNA PROP> 21.12990 -3761.90359 2146.93780 22.47196 1402.79989 DYNA INTERN> 650.24775 914.12821 0.00000 370.80228 301.12637 DYNA EXTERN> -1839.03657 -3726.28366 0.00000 -2544.73005 0.00000 DYNA PRESS> 0.00000 -935.19993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280700 UPDECI: Nonbond update at step 280720 UPDECI: Nonbond update at step 280740 UPDECI: Nonbond update at step 280760 UPDECI: Nonbond update at step 280780 DYNA> 280800 561.60000 -3781.44630 2039.22734 -5820.67365 298.87458 DYNA PROP> 21.81499 -3761.88759 2099.98678 19.55872 2446.58508 DYNA INTERN> 711.90171 918.87434 0.00000 365.78333 295.44882 DYNA EXTERN> -1854.36743 -3700.95354 0.00000 -2557.36089 0.00000 DYNA PRESS> 0.00000 -1631.05672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 280800 561.60000 -3781.44630 2039.22734 -5820.67365 298.87458 DYNA PROP> 21.81499 -3760.53184 2099.98678 20.91447 2446.58508 DYNA INTERN> 711.90171 918.87434 0.00000 365.78333 295.44882 DYNA EXTERN> -1854.36743 -3700.95354 0.00000 -2557.36089 0.00000 DYNA PRESS> 0.00000 -1631.05672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280800 UPDECI: Nonbond update at step 280820 UPDECI: Nonbond update at step 280840 UPDECI: Nonbond update at step 280860 UPDECI: Nonbond update at step 280880 DYNA> 280900 561.80000 -3780.97642 2024.68582 -5805.66223 296.74334 DYNA PROP> 21.77100 -3761.71564 2085.44336 19.26078 2447.58172 DYNA INTERN> 713.62173 907.20480 0.00000 380.68586 293.27848 DYNA EXTERN> -1827.65229 -3733.04093 0.00000 -2539.75989 0.00000 DYNA PRESS> 0.00000 -1631.72115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280900 UPDECI: Nonbond update at step 280920 UPDECI: Nonbond update at step 280940 UPDECI: Nonbond update at step 280960 UPDECI: Nonbond update at step 280980 DYNA> 281000 562.00000 -3779.64253 2032.58807 -5812.23060 297.90151 DYNA PROP> 21.81064 -3760.90335 2093.43708 18.73918 2060.95469 DYNA INTERN> 692.68775 951.70881 0.00000 379.31320 293.24226 DYNA EXTERN> -1844.61856 -3752.07169 0.00000 -2532.49238 0.00000 DYNA PRESS> 0.00000 -1373.96980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 562.00000 -3782.38942 2035.43731 -5817.82673 298.31911 AVER PROP> 21.57309 -3762.43353 2095.30450 19.95589 2054.80601 AVER INTERN> 680.78679 931.58933 0.00000 380.05338 301.73342 AVER EXTERN> -1845.23088 -3710.71828 0.00000 -2556.04048 0.00000 AVER PRESS> 0.00000 -1369.87067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 562.00000 1.28404 25.06523 25.62548 3.67363 FLUC PROP> 0.23721 0.66892 24.42665 1.23802 768.27905 FLUC INTERN> 18.60936 18.52757 0.00000 13.33139 12.34997 FLUC EXTERN> 19.51078 17.17917 0.00000 11.07430 0.00000 FLUC PRESS> 0.00000 512.18603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.91487513E-03 1.91487513E-03 E AT STEP 0 : -3763.3919 -3763.3919 CORR. COEFFICIENT : 0.82636701 0.82636701 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 281000 562.00000 -3779.64253 2032.58807 -5812.23060 297.90151 DYNA PROP> 21.81064 -3753.76887 2093.43708 25.87366 2060.95469 DYNA INTERN> 692.68775 951.70881 0.00000 379.31320 293.24226 DYNA EXTERN> -1844.61856 -3752.07169 0.00000 -2532.49238 0.00000 DYNA PRESS> 0.00000 -1373.96980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281000 UPDECI: Nonbond update at step 281020 UPDECI: Nonbond update at step 281040 UPDECI: Nonbond update at step 281060 UPDECI: Nonbond update at step 281080 DYNA> 281100 562.20000 -3780.84876 2047.78773 -5828.63649 300.12922 DYNA PROP> 21.27038 -3759.94951 2106.83871 20.89925 2237.90069 DYNA INTERN> 657.28620 968.84235 0.00000 383.95276 319.48111 DYNA EXTERN> -1876.73716 -3751.45989 0.00000 -2530.00185 0.00000 DYNA PRESS> 0.00000 -1491.93380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281100 UPDECI: Nonbond update at step 281120 UPDECI: Nonbond update at step 281140 UPDECI: Nonbond update at step 281160 UPDECI: Nonbond update at step 281180 DYNA> 281200 562.40000 -3780.15152 2046.71166 -5826.86318 299.97150 DYNA PROP> 21.74911 -3760.83717 2107.28497 19.31435 2515.76538 DYNA INTERN> 686.74779 936.06148 0.00000 382.37709 317.86933 DYNA EXTERN> -1883.83209 -3722.30491 0.00000 -2543.78188 0.00000 DYNA PRESS> 0.00000 -1677.17692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 281200 562.40000 -3780.15152 2046.71166 -5826.86318 299.97150 DYNA PROP> 21.74911 -3756.06763 2107.28497 24.08389 2515.76538 DYNA INTERN> 686.74779 936.06148 0.00000 382.37709 317.86933 DYNA EXTERN> -1883.83209 -3722.30491 0.00000 -2543.78188 0.00000 DYNA PRESS> 0.00000 -1677.17692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281200 UPDECI: Nonbond update at step 281220 UPDECI: Nonbond update at step 281240 UPDECI: Nonbond update at step 281260 UPDECI: Nonbond update at step 281280 DYNA> 281300 562.60000 -3782.31113 2057.72426 -5840.03539 301.58554 DYNA PROP> 21.44309 -3760.70554 2116.45668 21.60559 862.08406 DYNA INTERN> 664.79429 933.47714 0.00000 382.69869 300.63586 DYNA EXTERN> -1851.54428 -3717.29113 0.00000 -2552.80596 0.00000 DYNA PRESS> 0.00000 -574.72271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281300 UPDECI: Nonbond update at step 281320 UPDECI: Nonbond update at step 281340 UPDECI: Nonbond update at step 281360 UPDECI: Nonbond update at step 281380 DYNA> 281400 562.80000 -3781.60827 2050.19375 -5831.80203 300.48185 DYNA PROP> 21.51798 -3761.97352 2110.45306 19.63475 2901.86554 DYNA INTERN> 664.65945 907.78142 0.00000 389.77811 300.76967 DYNA EXTERN> -1835.23208 -3686.97192 0.00000 -2572.58668 0.00000 DYNA PRESS> 0.00000 -1934.57703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 281400 562.80000 -3781.60827 2050.19375 -5831.80203 300.48185 DYNA PROP> 21.51798 -3761.94951 2110.45306 19.65876 2901.86554 DYNA INTERN> 664.65945 907.78142 0.00000 389.77811 300.76967 DYNA EXTERN> -1835.23208 -3686.97192 0.00000 -2572.58668 0.00000 DYNA PRESS> 0.00000 -1934.57703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281400 UPDECI: Nonbond update at step 281420 UPDECI: Nonbond update at step 281440 UPDECI: Nonbond update at step 281460 UPDECI: Nonbond update at step 281480 DYNA> 281500 563.00000 -3782.80658 2029.66051 -5812.46709 297.47244 DYNA PROP> 21.19423 -3761.41211 2087.94520 21.39447 1907.98467 DYNA INTERN> 665.38530 908.29366 0.00000 403.21014 295.47855 DYNA EXTERN> -1850.91288 -3666.19110 0.00000 -2567.73076 0.00000 DYNA PRESS> 0.00000 -1271.98978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281500 UPDECI: Nonbond update at step 281520 UPDECI: Nonbond update at step 281540 UPDECI: Nonbond update at step 281560 UPDECI: Nonbond update at step 281580 DYNA> 281600 563.20000 -3781.90277 2074.35157 -5856.25434 304.02248 DYNA PROP> 21.39413 -3761.10569 2133.12919 20.79708 2215.82790 DYNA INTERN> 662.16761 925.20707 0.00000 384.46904 308.69472 DYNA EXTERN> -1856.40504 -3719.55151 0.00000 -2560.83623 0.00000 DYNA PRESS> 0.00000 -1477.21860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 281600 563.20000 -3781.90277 2074.35157 -5856.25434 304.02248 DYNA PROP> 21.39413 -3762.02685 2133.12919 19.87592 2215.82790 DYNA INTERN> 662.16761 925.20707 0.00000 384.46904 308.69472 DYNA EXTERN> -1856.40504 -3719.55151 0.00000 -2560.83623 0.00000 DYNA PRESS> 0.00000 -1477.21860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281600 UPDECI: Nonbond update at step 281620 UPDECI: Nonbond update at step 281640 UPDECI: Nonbond update at step 281660 UPDECI: Nonbond update at step 281680 DYNA> 281700 563.40000 -3782.68153 2078.79708 -5861.47862 304.67403 DYNA PROP> 21.47367 -3760.98497 2137.04351 21.69656 960.02891 DYNA INTERN> 656.65044 929.79100 0.00000 378.08150 296.66534 DYNA EXTERN> -1851.89677 -3710.45914 0.00000 -2560.31099 0.00000 DYNA PRESS> 0.00000 -640.01927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281700 UPDECI: Nonbond update at step 281720 UPDECI: Nonbond update at step 281740 UPDECI: Nonbond update at step 281760 UPDECI: Nonbond update at step 281780 DYNA> 281800 563.60000 -3780.41817 2049.15862 -5829.57679 300.33014 DYNA PROP> 21.80587 -3760.75320 2110.46233 19.66497 2839.23504 DYNA INTERN> 702.10256 928.83073 0.00000 370.23600 313.68823 DYNA EXTERN> -1844.53927 -3740.27248 0.00000 -2559.62257 0.00000 DYNA PRESS> 0.00000 -1892.82336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 281800 563.60000 -3780.41817 2049.15862 -5829.57679 300.33014 DYNA PROP> 21.80587 -3754.27748 2110.46233 26.14068 2839.23504 DYNA INTERN> 702.10256 928.83073 0.00000 370.23600 313.68823 DYNA EXTERN> -1844.53927 -3740.27248 0.00000 -2559.62257 0.00000 DYNA PRESS> 0.00000 -1892.82336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281800 UPDECI: Nonbond update at step 281820 UPDECI: Nonbond update at step 281840 UPDECI: Nonbond update at step 281860 UPDECI: Nonbond update at step 281880 DYNA> 281900 563.80000 -3781.15614 2034.27637 -5815.43251 298.14895 DYNA PROP> 21.59645 -3759.40614 2093.36957 21.75000 1697.00027 DYNA INTERN> 696.54801 922.13516 0.00000 370.26801 290.28199 DYNA EXTERN> -1851.67954 -3715.79773 0.00000 -2527.18841 0.00000 DYNA PRESS> 0.00000 -1131.33352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 281900 UPDECI: Nonbond update at step 281920 UPDECI: Nonbond update at step 281940 UPDECI: Nonbond update at step 281960 UPDECI: Nonbond update at step 281980 DYNA> 282000 564.00000 -3779.48888 2005.16301 -5784.65189 293.88202 DYNA PROP> 21.84323 -3759.34852 2065.67206 20.14036 1984.72307 DYNA INTERN> 702.92606 953.45386 0.00000 400.11118 308.15109 DYNA EXTERN> -1913.53281 -3696.73234 0.00000 -2539.02893 0.00000 DYNA PRESS> 0.00000 -1323.14872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 564.00000 -3780.86420 2039.53684 -5820.40105 298.91994 AVER PROP> 21.66525 -3760.82935 2099.64616 20.03485 2142.85431 AVER INTERN> 686.38124 931.92576 0.00000 382.48532 305.78003 AVER EXTERN> -1857.55556 -3717.64056 0.00000 -2551.77727 0.00000 AVER PRESS> 0.00000 -1428.56954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 564.00000 1.26644 22.31490 22.98119 3.27053 FLUC PROP> 0.21036 0.83163 21.68829 1.11910 832.32950 FLUC INTERN> 17.74032 21.31417 0.00000 12.00972 11.31415 FLUC EXTERN> 19.49074 22.34871 0.00000 15.67062 0.00000 FLUC PRESS> 0.00000 554.88633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.82991407E-04 8.82991407E-04 E AT STEP 0 : -3761.2713 -3761.2713 CORR. COEFFICIENT : 0.30650444 0.30650444 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 282000 564.00000 -3779.48888 2005.16301 -5784.65189 293.88202 DYNA PROP> 21.84323 -3758.66905 2065.67206 20.81983 1984.72307 DYNA INTERN> 702.92606 953.45386 0.00000 400.11118 308.15109 DYNA EXTERN> -1913.53281 -3696.73234 0.00000 -2539.02893 0.00000 DYNA PRESS> 0.00000 -1323.14872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282000 UPDECI: Nonbond update at step 282020 UPDECI: Nonbond update at step 282040 UPDECI: Nonbond update at step 282060 UPDECI: Nonbond update at step 282080 DYNA> 282100 564.20000 -3781.44852 2069.52945 -5850.97797 303.31574 DYNA PROP> 21.70195 -3759.77630 2128.69013 21.67222 2206.85712 DYNA INTERN> 697.04235 920.08994 0.00000 362.03538 298.75921 DYNA EXTERN> -1887.89422 -3700.83157 0.00000 -2540.17905 0.00000 DYNA PRESS> 0.00000 -1471.23808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282100 UPDECI: Nonbond update at step 282120 UPDECI: Nonbond update at step 282140 UPDECI: Nonbond update at step 282160 UPDECI: Nonbond update at step 282180 DYNA> 282200 564.40000 -3779.09249 2049.69598 -5828.78847 300.40889 DYNA PROP> 21.79493 -3759.38033 2109.94478 19.71215 1929.10670 DYNA INTERN> 697.47908 934.45875 0.00000 370.11149 308.42000 DYNA EXTERN> -1867.70628 -3754.65675 0.00000 -2516.89477 0.00000 DYNA PRESS> 0.00000 -1286.07113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 282200 564.40000 -3779.09249 2049.69598 -5828.78847 300.40889 DYNA PROP> 21.79493 -3755.56274 2109.94478 23.52975 1929.10670 DYNA INTERN> 697.47908 934.45875 0.00000 370.11149 308.42000 DYNA EXTERN> -1867.70628 -3754.65675 0.00000 -2516.89477 0.00000 DYNA PRESS> 0.00000 -1286.07113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282200 UPDECI: Nonbond update at step 282220 UPDECI: Nonbond update at step 282240 UPDECI: Nonbond update at step 282260 UPDECI: Nonbond update at step 282280 DYNA> 282300 564.60000 -3778.65695 2036.84135 -5815.49830 298.52489 DYNA PROP> 21.75617 -3759.28739 2097.25172 19.36956 1898.74674 DYNA INTERN> 695.96803 933.54831 0.00000 384.50562 297.83491 DYNA EXTERN> -1865.38913 -3734.07389 0.00000 -2527.89216 0.00000 DYNA PRESS> 0.00000 -1265.83116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282300 UPDECI: Nonbond update at step 282320 UPDECI: Nonbond update at step 282340 UPDECI: Nonbond update at step 282360 UPDECI: Nonbond update at step 282380 DYNA> 282400 564.80000 -3781.05773 2064.41737 -5845.47510 302.56650 DYNA PROP> 21.39620 -3760.17902 2123.09886 20.87871 3163.94766 DYNA INTERN> 675.69342 926.07056 0.00000 384.91391 318.14753 DYNA EXTERN> -1898.29347 -3711.62002 0.00000 -2540.38703 0.00000 DYNA PRESS> 0.00000 -2109.29844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 282400 564.80000 -3781.05773 2064.41737 -5845.47510 302.56650 DYNA PROP> 21.39620 -3758.04467 2123.09886 23.01306 3163.94766 DYNA INTERN> 675.69342 926.07056 0.00000 384.91391 318.14753 DYNA EXTERN> -1898.29347 -3711.62002 0.00000 -2540.38703 0.00000 DYNA PRESS> 0.00000 -2109.29844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282400 UPDECI: Nonbond update at step 282420 UPDECI: Nonbond update at step 282440 UPDECI: Nonbond update at step 282460 UPDECI: Nonbond update at step 282480 DYNA> 282500 565.00000 -3783.72161 2068.04697 -5851.76858 303.09846 DYNA PROP> 21.01219 -3760.50895 2124.87391 23.21265 2746.28408 DYNA INTERN> 665.31918 956.41430 0.00000 351.63385 313.08253 DYNA EXTERN> -1858.24909 -3726.07661 0.00000 -2553.89273 0.00000 DYNA PRESS> 0.00000 -1830.85605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282500 UPDECI: Nonbond update at step 282520 UPDECI: Nonbond update at step 282540 UPDECI: Nonbond update at step 282560 UPDECI: Nonbond update at step 282580 DYNA> 282600 565.20000 -3779.80823 2002.01744 -5781.82567 293.42100 DYNA PROP> 21.47962 -3760.94303 2062.23412 18.86520 1534.17470 DYNA INTERN> 674.76587 942.34960 0.00000 397.07159 327.97494 DYNA EXTERN> -1837.56070 -3734.90400 0.00000 -2551.52296 0.00000 DYNA PRESS> 0.00000 -1022.78313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 282600 565.20000 -3779.80823 2002.01744 -5781.82567 293.42100 DYNA PROP> 21.47962 -3767.23136 2062.23412 12.57687 1534.17470 DYNA INTERN> 674.76587 942.34960 0.00000 397.07159 327.97494 DYNA EXTERN> -1837.56070 -3734.90400 0.00000 -2551.52296 0.00000 DYNA PRESS> 0.00000 -1022.78313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282600 UPDECI: Nonbond update at step 282620 UPDECI: Nonbond update at step 282640 UPDECI: Nonbond update at step 282660 UPDECI: Nonbond update at step 282680 DYNA> 282700 565.40000 -3778.99229 2042.32371 -5821.31599 299.32839 DYNA PROP> 21.87494 -3760.39158 2103.44151 18.60070 2953.51853 DYNA INTERN> 688.55859 932.21088 0.00000 377.15995 288.34082 DYNA EXTERN> -1856.12862 -3695.14833 0.00000 -2556.30927 0.00000 DYNA PRESS> 0.00000 -1969.01236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282700 UPDECI: Nonbond update at step 282720 UPDECI: Nonbond update at step 282740 UPDECI: Nonbond update at step 282760 UPDECI: Nonbond update at step 282780 DYNA> 282800 565.60000 -3780.98059 2080.01493 -5860.99552 304.85252 DYNA PROP> 21.49991 -3760.26315 2139.51665 20.71745 1024.19999 DYNA INTERN> 661.82520 914.86464 0.00000 380.76266 301.59491 DYNA EXTERN> -1845.97465 -3710.08513 0.00000 -2563.98316 0.00000 DYNA PRESS> 0.00000 -682.80000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 282800 565.60000 -3780.98059 2080.01493 -5860.99552 304.85252 DYNA PROP> 21.49991 -3757.85586 2139.51665 23.12474 1024.19999 DYNA INTERN> 661.82520 914.86464 0.00000 380.76266 301.59491 DYNA EXTERN> -1845.97465 -3710.08513 0.00000 -2563.98316 0.00000 DYNA PRESS> 0.00000 -682.80000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282800 UPDECI: Nonbond update at step 282820 UPDECI: Nonbond update at step 282840 UPDECI: Nonbond update at step 282860 UPDECI: Nonbond update at step 282880 DYNA> 282900 565.80000 -3779.26542 2051.95599 -5831.22141 300.74013 DYNA PROP> 21.72828 -3760.25543 2113.46080 19.00999 1563.24539 DYNA INTERN> 697.47286 894.61571 0.00000 402.31590 307.94623 DYNA EXTERN> -1815.89835 -3758.64722 0.00000 -2559.02652 0.00000 DYNA PRESS> 0.00000 -1042.16359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 282900 UPDECI: Nonbond update at step 282920 UPDECI: Nonbond update at step 282940 UPDECI: Nonbond update at step 282960 UPDECI: Nonbond update at step 282980 DYNA> 283000 566.00000 -3782.08260 2073.48535 -5855.56795 303.89553 DYNA PROP> 21.15620 -3759.84977 2131.66197 22.23284 1448.24755 DYNA INTERN> 640.89111 924.26587 0.00000 365.88835 327.89742 DYNA EXTERN> -1825.56247 -3728.82431 0.00000 -2560.12393 0.00000 DYNA PRESS> 0.00000 -965.49837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 566.00000 -3780.08572 2045.04897 -5825.13469 299.72782 AVER PROP> 21.62939 -3760.09285 2105.02267 19.99288 2099.54947 AVER INTERN> 687.49422 934.59298 0.00000 378.00491 309.57701 AVER EXTERN> -1860.51458 -3728.22994 0.00000 -2546.05930 0.00000 AVER PRESS> 0.00000 -1399.69965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 566.00000 1.23367 24.17085 24.87468 3.54254 FLUC PROP> 0.24049 0.53269 23.47579 1.23096 726.50494 FLUC INTERN> 19.17769 18.64322 0.00000 13.43392 13.21228 FLUC EXTERN> 23.45453 15.65092 0.00000 14.24782 0.00000 FLUC PRESS> 0.00000 484.33663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.10907384E-03 -1.10907384E-03 E AT STEP 0 : -3759.5378 -3759.5378 CORR. COEFFICIENT : -0.60102503 -0.60102503 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 283000 566.00000 -3782.08260 2073.48535 -5855.56795 303.89553 DYNA PROP> 21.15620 -3762.03485 2131.66197 20.04775 1448.24755 DYNA INTERN> 640.89111 924.26587 0.00000 365.88835 327.89742 DYNA EXTERN> -1825.56247 -3728.82431 0.00000 -2560.12393 0.00000 DYNA PRESS> 0.00000 -965.49837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283000 UPDECI: Nonbond update at step 283020 UPDECI: Nonbond update at step 283040 UPDECI: Nonbond update at step 283060 UPDECI: Nonbond update at step 283080 DYNA> 283100 566.20000 -3780.35168 2070.94520 -5851.29688 303.52324 DYNA PROP> 21.73619 -3759.73783 2130.90302 20.61384 1520.97081 DYNA INTERN> 667.63126 957.29265 0.00000 349.89819 288.90204 DYNA EXTERN> -1835.04784 -3739.54531 0.00000 -2540.42788 0.00000 DYNA PRESS> 0.00000 -1013.98054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283100 UPDECI: Nonbond update at step 283120 UPDECI: Nonbond update at step 283140 UPDECI: Nonbond update at step 283160 UPDECI: Nonbond update at step 283180 DYNA> 283200 566.40000 -3779.55338 2056.68380 -5836.23717 301.43305 DYNA PROP> 21.62466 -3758.99402 2117.60187 20.55936 2420.88586 DYNA INTERN> 666.62675 935.54745 0.00000 378.40691 298.73535 DYNA EXTERN> -1848.28736 -3732.96822 0.00000 -2534.29806 0.00000 DYNA PRESS> 0.00000 -1613.92391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 283200 566.40000 -3779.55338 2056.68380 -5836.23717 301.43305 DYNA PROP> 21.62466 -3761.22529 2117.60187 18.32809 2420.88586 DYNA INTERN> 666.62675 935.54745 0.00000 378.40691 298.73535 DYNA EXTERN> -1848.28736 -3732.96822 0.00000 -2534.29806 0.00000 DYNA PRESS> 0.00000 -1613.92391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283200 UPDECI: Nonbond update at step 283220 UPDECI: Nonbond update at step 283240 UPDECI: Nonbond update at step 283260 UPDECI: Nonbond update at step 283280 DYNA> 283300 566.60000 -3778.06471 2021.62544 -5799.69015 296.29480 DYNA PROP> 21.95303 -3759.25014 2084.09711 18.81457 3036.41797 DYNA INTERN> 692.52267 974.99324 0.00000 392.58756 308.06387 DYNA EXTERN> -1888.01050 -3733.15081 0.00000 -2546.69617 0.00000 DYNA PRESS> 0.00000 -2024.27865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283300 UPDECI: Nonbond update at step 283320 UPDECI: Nonbond update at step 283340 UPDECI: Nonbond update at step 283360 UPDECI: Nonbond update at step 283380 DYNA> 283400 566.80000 -3778.49723 1983.91419 -5762.41141 290.76774 DYNA PROP> 21.89225 -3758.78781 2045.38880 19.70942 2608.87470 DYNA INTERN> 711.49741 959.87181 0.00000 404.30839 296.30642 DYNA EXTERN> -1842.74144 -3753.40981 0.00000 -2538.24420 0.00000 DYNA PRESS> 0.00000 -1739.24980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 283400 566.80000 -3778.49723 1983.91419 -5762.41141 290.76774 DYNA PROP> 21.89225 -3754.20357 2045.38880 24.29366 2608.87470 DYNA INTERN> 711.49741 959.87181 0.00000 404.30839 296.30642 DYNA EXTERN> -1842.74144 -3753.40981 0.00000 -2538.24420 0.00000 DYNA PRESS> 0.00000 -1739.24980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283400 UPDECI: Nonbond update at step 283420 UPDECI: Nonbond update at step 283440 UPDECI: Nonbond update at step 283460 UPDECI: Nonbond update at step 283480 DYNA> 283500 567.00000 -3780.15563 2062.04147 -5842.19710 302.21828 DYNA PROP> 21.45253 -3758.63402 2121.17367 21.52161 1134.31211 DYNA INTERN> 694.07707 922.55354 0.00000 379.64027 289.95499 DYNA EXTERN> -1843.28180 -3737.77087 0.00000 -2547.37031 0.00000 DYNA PRESS> 0.00000 -756.20807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283500 UPDECI: Nonbond update at step 283520 UPDECI: Nonbond update at step 283540 UPDECI: Nonbond update at step 283560 UPDECI: Nonbond update at step 283580 DYNA> 283600 567.20000 -3778.60817 2034.82922 -5813.43739 298.22998 DYNA PROP> 21.64646 -3758.65012 2095.56430 19.95805 1608.52892 DYNA INTERN> 671.37472 972.31018 0.00000 368.53617 309.46479 DYNA EXTERN> -1847.75874 -3751.87573 0.00000 -2535.48878 0.00000 DYNA PRESS> 0.00000 -1072.35261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 283600 567.20000 -3778.60817 2034.82922 -5813.43739 298.22998 DYNA PROP> 21.64646 -3756.03895 2095.56430 22.56922 1608.52892 DYNA INTERN> 671.37472 972.31018 0.00000 368.53617 309.46479 DYNA EXTERN> -1847.75874 -3751.87573 0.00000 -2535.48878 0.00000 DYNA PRESS> 0.00000 -1072.35261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283600 UPDECI: Nonbond update at step 283620 UPDECI: Nonbond update at step 283640 UPDECI: Nonbond update at step 283660 UPDECI: Nonbond update at step 283680 DYNA> 283700 567.40000 -3778.91864 2037.59245 -5816.51108 298.63497 DYNA PROP> 21.45805 -3758.86454 2097.86135 20.05410 2306.66461 DYNA INTERN> 674.59031 948.45795 0.00000 382.76695 295.11354 DYNA EXTERN> -1857.57274 -3719.64835 0.00000 -2540.21874 0.00000 DYNA PRESS> 0.00000 -1537.77641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283700 UPDECI: Nonbond update at step 283720 UPDECI: Nonbond update at step 283740 UPDECI: Nonbond update at step 283760 UPDECI: Nonbond update at step 283780 DYNA> 283800 567.60000 -3778.10143 2026.34519 -5804.44661 296.98654 DYNA PROP> 21.72195 -3758.48881 2087.12625 19.61262 2163.21346 DYNA INTERN> 675.56822 962.53995 0.00000 386.55808 290.44239 DYNA EXTERN> -1850.29700 -3724.46986 0.00000 -2544.78838 0.00000 DYNA PRESS> 0.00000 -1442.14231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 283800 567.60000 -3778.10143 2026.34519 -5804.44661 296.98654 DYNA PROP> 21.72195 -3747.06634 2087.12625 31.03509 2163.21346 DYNA INTERN> 675.56822 962.53995 0.00000 386.55808 290.44239 DYNA EXTERN> -1850.29700 -3724.46986 0.00000 -2544.78838 0.00000 DYNA PRESS> 0.00000 -1442.14231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283800 UPDECI: Nonbond update at step 283820 UPDECI: Nonbond update at step 283840 UPDECI: Nonbond update at step 283860 UPDECI: Nonbond update at step 283880 DYNA> 283900 567.80000 -3779.28626 2054.80448 -5834.09074 301.15761 DYNA PROP> 21.39589 -3757.84941 2113.53223 21.43684 2396.77610 DYNA INTERN> 693.98886 926.16817 0.00000 361.98622 292.85647 DYNA EXTERN> -1844.67377 -3711.91214 0.00000 -2552.50455 0.00000 DYNA PRESS> 0.00000 -1597.85073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 283900 UPDECI: Nonbond update at step 283920 UPDECI: Nonbond update at step 283940 UPDECI: Nonbond update at step 283960 UPDECI: Nonbond update at step 283980 DYNA> 284000 568.00000 -3778.24585 2031.26057 -5809.50642 297.70695 DYNA PROP> 21.51364 -3758.32455 2090.89443 19.92130 1756.85599 DYNA INTERN> 674.18325 945.90130 0.00000 394.84641 300.87802 DYNA EXTERN> -1853.29318 -3709.87590 0.00000 -2562.14632 0.00000 DYNA PRESS> 0.00000 -1171.23733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 568.00000 -3778.91111 2036.95950 -5815.87061 298.54220 AVER PROP> 21.66742 -3758.74437 2097.46406 20.16674 2067.88297 AVER INTERN> 680.95578 940.96843 0.00000 381.05947 306.81223 AVER EXTERN> -1848.83694 -3733.34451 0.00000 -2543.48506 0.00000 AVER PRESS> 0.00000 -1378.58865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 568.00000 1.25902 25.36588 26.15058 3.71769 FLUC PROP> 0.24821 0.55711 24.80088 1.22303 734.00460 FLUC INTERN> 18.55737 21.42426 0.00000 13.24772 13.80963 FLUC EXTERN> 16.33875 17.85299 0.00000 8.24442 0.00000 FLUC PRESS> 0.00000 489.33640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62205167E-03 1.62205167E-03 E AT STEP 0 : -3759.5562 -3759.5562 CORR. COEFFICIENT : 0.84048411 0.84048411 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 284000 568.00000 -3778.24585 2031.26057 -5809.50642 297.70695 DYNA PROP> 21.51364 -3756.75453 2090.89443 21.49132 1756.85599 DYNA INTERN> 674.18325 945.90130 0.00000 394.84641 300.87802 DYNA EXTERN> -1853.29318 -3709.87590 0.00000 -2562.14632 0.00000 DYNA PRESS> 0.00000 -1171.23733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284000 UPDECI: Nonbond update at step 284020 UPDECI: Nonbond update at step 284040 UPDECI: Nonbond update at step 284060 UPDECI: Nonbond update at step 284080 DYNA> 284100 568.20000 -3778.78982 2020.17887 -5798.96870 296.08279 DYNA PROP> 21.45142 -3758.97690 2079.43534 19.81292 2095.62373 DYNA INTERN> 700.06505 928.55178 0.00000 384.21272 289.11171 DYNA EXTERN> -1827.74407 -3706.20314 0.00000 -2566.96275 0.00000 DYNA PRESS> 0.00000 -1397.08249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284100 UPDECI: Nonbond update at step 284120 UPDECI: Nonbond update at step 284140 UPDECI: Nonbond update at step 284160 UPDECI: Nonbond update at step 284180 DYNA> 284200 568.40000 -3779.03534 2054.80051 -5833.83585 301.15703 DYNA PROP> 21.53361 -3758.56794 2113.79459 20.46740 1722.07663 DYNA INTERN> 659.36609 946.89214 0.00000 382.38792 296.49428 DYNA EXTERN> -1837.94935 -3717.40878 0.00000 -2563.61814 0.00000 DYNA PRESS> 0.00000 -1148.05109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 284200 568.40000 -3779.03534 2054.80051 -5833.83585 301.15703 DYNA PROP> 21.53361 -3759.46591 2113.79459 19.56943 1722.07663 DYNA INTERN> 659.36609 946.89214 0.00000 382.38792 296.49428 DYNA EXTERN> -1837.94935 -3717.40878 0.00000 -2563.61814 0.00000 DYNA PRESS> 0.00000 -1148.05109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284200 UPDECI: Nonbond update at step 284220 UPDECI: Nonbond update at step 284240 UPDECI: Nonbond update at step 284260 UPDECI: Nonbond update at step 284280 DYNA> 284300 568.60000 -3779.17291 2100.04091 -5879.21382 307.78758 DYNA PROP> 21.19277 -3757.79348 2157.73721 21.37943 1479.65365 DYNA INTERN> 666.17010 909.50829 0.00000 380.35606 281.36570 DYNA EXTERN> -1845.74033 -3719.23705 0.00000 -2551.63659 0.00000 DYNA PRESS> 0.00000 -986.43576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284300 UPDECI: Nonbond update at step 284320 UPDECI: Nonbond update at step 284340 UPDECI: Nonbond update at step 284360 UPDECI: Nonbond update at step 284380 DYNA> 284400 568.80000 -3776.24172 1983.73339 -5759.97511 290.74124 DYNA PROP> 21.75769 -3757.86556 2044.54470 18.37616 2562.30513 DYNA INTERN> 693.14628 965.44434 0.00000 379.67437 307.79946 DYNA EXTERN> -1840.71452 -3730.57996 0.00000 -2534.74509 0.00000 DYNA PRESS> 0.00000 -1708.20342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 284400 568.80000 -3776.24172 1983.73339 -5759.97511 290.74124 DYNA PROP> 21.75769 -3760.30256 2044.54470 15.93916 2562.30513 DYNA INTERN> 693.14628 965.44434 0.00000 379.67437 307.79946 DYNA EXTERN> -1840.71452 -3730.57996 0.00000 -2534.74509 0.00000 DYNA PRESS> 0.00000 -1708.20342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284400 UPDECI: Nonbond update at step 284420 UPDECI: Nonbond update at step 284440 UPDECI: Nonbond update at step 284460 UPDECI: Nonbond update at step 284480 DYNA> 284500 569.00000 -3777.42148 2044.53380 -5821.95528 299.65231 DYNA PROP> 21.57640 -3757.79002 2104.82099 19.63146 2250.39674 DYNA INTERN> 703.59557 937.25096 0.00000 372.67000 298.00697 DYNA EXTERN> -1867.41818 -3735.32268 0.00000 -2530.73791 0.00000 DYNA PRESS> 0.00000 -1500.26449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284500 UPDECI: Nonbond update at step 284520 UPDECI: Nonbond update at step 284540 UPDECI: Nonbond update at step 284560 UPDECI: Nonbond update at step 284580 DYNA> 284600 569.20000 -3780.00107 2100.08607 -5880.08714 307.79420 DYNA PROP> 21.05478 -3757.37891 2157.67019 22.62216 153.43431 DYNA INTERN> 636.57591 939.21711 0.00000 376.68228 296.65315 DYNA EXTERN> -1853.80848 -3757.67770 0.00000 -2517.72940 0.00000 DYNA PRESS> 0.00000 -102.28954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 284600 569.20000 -3780.00107 2100.08607 -5880.08714 307.79420 DYNA PROP> 21.05478 -3757.52488 2157.67019 22.47619 153.43431 DYNA INTERN> 636.57591 939.21711 0.00000 376.68228 296.65315 DYNA EXTERN> -1853.80848 -3757.67770 0.00000 -2517.72940 0.00000 DYNA PRESS> 0.00000 -102.28954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284600 UPDECI: Nonbond update at step 284620 UPDECI: Nonbond update at step 284640 UPDECI: Nonbond update at step 284660 UPDECI: Nonbond update at step 284680 DYNA> 284700 569.40000 -3777.43691 2018.71073 -5796.14763 295.86761 DYNA PROP> 21.68876 -3757.33830 2078.98398 20.09860 2750.88577 DYNA INTERN> 706.20017 953.64789 0.00000 397.48002 301.31818 DYNA EXTERN> -1923.85144 -3701.65604 0.00000 -2529.28642 0.00000 DYNA PRESS> 0.00000 -1833.92385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284700 UPDECI: Nonbond update at step 284720 UPDECI: Nonbond update at step 284740 UPDECI: Nonbond update at step 284760 UPDECI: Nonbond update at step 284780 DYNA> 284800 569.60000 -3777.91423 2053.77843 -5831.69266 301.00723 DYNA PROP> 21.69021 -3757.36761 2114.13448 20.54662 761.91921 DYNA INTERN> 671.19574 931.93937 0.00000 385.69535 295.39630 DYNA EXTERN> -1848.90639 -3725.33536 0.00000 -2541.67767 0.00000 DYNA PRESS> 0.00000 -507.94614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 284800 569.60000 -3777.91423 2053.77843 -5831.69266 301.00723 DYNA PROP> 21.69021 -3765.62968 2114.13448 12.28455 761.91921 DYNA INTERN> 671.19574 931.93937 0.00000 385.69535 295.39630 DYNA EXTERN> -1848.90639 -3725.33536 0.00000 -2541.67767 0.00000 DYNA PRESS> 0.00000 -507.94614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284800 UPDECI: Nonbond update at step 284820 UPDECI: Nonbond update at step 284840 UPDECI: Nonbond update at step 284860 UPDECI: Nonbond update at step 284880 DYNA> 284900 569.80000 -3776.90343 2030.20679 -5807.11022 297.55251 DYNA PROP> 22.03353 -3757.87883 2092.24749 19.02460 1577.14771 DYNA INTERN> 716.13537 951.04740 0.00000 399.67722 282.62964 DYNA EXTERN> -1863.98510 -3753.98644 0.00000 -2538.62832 0.00000 DYNA PRESS> 0.00000 -1051.43180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 284900 UPDECI: Nonbond update at step 284920 UPDECI: Nonbond update at step 284940 UPDECI: Nonbond update at step 284960 UPDECI: Nonbond update at step 284980 DYNA> 285000 570.00000 -3775.95249 2010.03080 -5785.98330 294.59546 DYNA PROP> 21.96607 -3757.49598 2072.46460 18.45651 2502.29326 DYNA INTERN> 688.81955 958.73214 0.00000 410.52051 309.75662 DYNA EXTERN> -1849.08653 -3768.93208 0.00000 -2535.79350 0.00000 DYNA PRESS> 0.00000 -1668.19551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 570.00000 -3777.75518 2043.00691 -5820.76209 299.42853 AVER PROP> 21.55967 -3757.76683 2102.97988 19.98835 2161.82999 AVER INTERN> 679.26892 945.18445 0.00000 384.10128 302.60485 AVER EXTERN> -1862.49704 -3726.71357 0.00000 -2542.71098 0.00000 AVER PRESS> 0.00000 -1441.21999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 570.00000 1.20245 25.78729 26.43979 3.77945 FLUC PROP> 0.23709 0.54591 25.19397 1.23647 813.62607 FLUC INTERN> 17.19184 19.45078 0.00000 13.93547 12.69176 FLUC EXTERN> 23.39820 20.68625 0.00000 15.71825 0.00000 FLUC PRESS> 0.00000 542.41738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42223077E-03 1.42223077E-03 E AT STEP 0 : -3758.4787 -3758.4787 CORR. COEFFICIENT : 0.75207508 0.75207508 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 285000 570.00000 -3775.95249 2010.03080 -5785.98330 294.59546 DYNA PROP> 21.96607 -3756.34557 2072.46460 19.60692 2502.29326 DYNA INTERN> 688.81955 958.73214 0.00000 410.52051 309.75662 DYNA EXTERN> -1849.08653 -3768.93208 0.00000 -2535.79350 0.00000 DYNA PRESS> 0.00000 -1668.19551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285000 UPDECI: Nonbond update at step 285020 UPDECI: Nonbond update at step 285040 UPDECI: Nonbond update at step 285060 UPDECI: Nonbond update at step 285080 DYNA> 285100 570.20000 -3775.57596 2028.53089 -5804.10685 297.30688 DYNA PROP> 21.93267 -3757.04321 2090.48219 18.53275 2456.05749 DYNA INTERN> 692.41096 960.93226 0.00000 385.06873 305.35693 DYNA EXTERN> -1891.70465 -3722.68014 0.00000 -2533.49094 0.00000 DYNA PRESS> 0.00000 -1637.37166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285100 UPDECI: Nonbond update at step 285120 UPDECI: Nonbond update at step 285140 UPDECI: Nonbond update at step 285160 UPDECI: Nonbond update at step 285180 DYNA> 285200 570.40000 -3775.24408 1981.97108 -5757.21516 290.48295 DYNA PROP> 22.09898 -3757.71289 2044.75785 17.53119 1450.44679 DYNA INTERN> 700.05726 979.14437 0.00000 367.87960 309.73871 DYNA EXTERN> -1850.51363 -3730.09742 0.00000 -2533.42405 0.00000 DYNA PRESS> 0.00000 -966.96453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 285200 570.40000 -3775.24408 1981.97108 -5757.21516 290.48295 DYNA PROP> 22.09898 -3755.76362 2044.75785 19.48046 1450.44679 DYNA INTERN> 700.05726 979.14437 0.00000 367.87960 309.73871 DYNA EXTERN> -1850.51363 -3730.09742 0.00000 -2533.42405 0.00000 DYNA PRESS> 0.00000 -966.96453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285200 UPDECI: Nonbond update at step 285220 UPDECI: Nonbond update at step 285240 UPDECI: Nonbond update at step 285260 UPDECI: Nonbond update at step 285280 DYNA> 285300 570.60000 -3779.21576 2076.29468 -5855.51044 304.30727 DYNA PROP> 21.70593 -3758.28814 2136.14605 20.92763 1199.45011 DYNA INTERN> 673.63573 939.23012 0.00000 362.79552 313.63062 DYNA EXTERN> -1860.90098 -3736.43369 0.00000 -2547.46777 0.00000 DYNA PRESS> 0.00000 -799.63341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285300 UPDECI: Nonbond update at step 285320 UPDECI: Nonbond update at step 285340 UPDECI: Nonbond update at step 285360 UPDECI: Nonbond update at step 285380 DYNA> 285400 570.80000 -3779.17057 2079.15497 -5858.32554 304.72648 DYNA PROP> 21.51893 -3757.31546 2138.59365 21.85512 1683.05761 DYNA INTERN> 687.77069 906.28666 0.00000 390.18747 298.46568 DYNA EXTERN> -1843.56367 -3756.44612 0.00000 -2541.02625 0.00000 DYNA PRESS> 0.00000 -1122.03840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 285400 570.80000 -3779.17057 2079.15497 -5858.32554 304.72648 DYNA PROP> 21.51893 -3757.23080 2138.59365 21.93977 1683.05761 DYNA INTERN> 687.77069 906.28666 0.00000 390.18747 298.46568 DYNA EXTERN> -1843.56367 -3756.44612 0.00000 -2541.02625 0.00000 DYNA PRESS> 0.00000 -1122.03840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285400 UPDECI: Nonbond update at step 285420 UPDECI: Nonbond update at step 285440 UPDECI: Nonbond update at step 285460 UPDECI: Nonbond update at step 285480 DYNA> 285500 571.00000 -3778.51135 2069.73670 -5848.24805 303.34612 DYNA PROP> 21.53309 -3757.28658 2129.96170 21.22476 2950.88530 DYNA INTERN> 679.02795 934.54801 0.00000 396.25780 310.34990 DYNA EXTERN> -1908.59624 -3718.43307 0.00000 -2541.40240 0.00000 DYNA PRESS> 0.00000 -1967.25687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285500 UPDECI: Nonbond update at step 285520 UPDECI: Nonbond update at step 285540 UPDECI: Nonbond update at step 285560 UPDECI: Nonbond update at step 285580 DYNA> 285600 571.20000 -3778.23005 2087.35048 -5865.58053 305.92764 DYNA PROP> 21.58559 -3755.98880 2146.99462 22.24125 1899.90754 DYNA INTERN> 669.63379 927.78615 0.00000 381.75388 289.95539 DYNA EXTERN> -1872.53094 -3732.58296 0.00000 -2529.59583 0.00000 DYNA PRESS> 0.00000 -1266.60503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 285600 571.20000 -3778.23005 2087.35048 -5865.58053 305.92764 DYNA PROP> 21.58559 -3763.29957 2146.99462 14.93048 1899.90754 DYNA INTERN> 669.63379 927.78615 0.00000 381.75388 289.95539 DYNA EXTERN> -1872.53094 -3732.58296 0.00000 -2529.59583 0.00000 DYNA PRESS> 0.00000 -1266.60503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285600 UPDECI: Nonbond update at step 285620 UPDECI: Nonbond update at step 285640 UPDECI: Nonbond update at step 285660 UPDECI: Nonbond update at step 285680 DYNA> 285700 571.40000 -3776.24732 2053.32351 -5829.57083 300.94055 DYNA PROP> 21.64621 -3755.47357 2114.07971 20.77374 2137.13871 DYNA INTERN> 687.44578 952.28773 0.00000 384.04855 307.16773 DYNA EXTERN> -1899.97656 -3735.97128 0.00000 -2524.57278 0.00000 DYNA PRESS> 0.00000 -1424.75914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285700 UPDECI: Nonbond update at step 285720 UPDECI: Nonbond update at step 285740 UPDECI: Nonbond update at step 285760 UPDECI: Nonbond update at step 285780 DYNA> 285800 571.60000 -3774.17868 2007.93897 -5782.11765 294.28888 DYNA PROP> 22.19235 -3756.02031 2070.85524 18.15838 1874.94187 DYNA INTERN> 699.95422 953.19312 0.00000 392.25986 318.44762 DYNA EXTERN> -1884.72738 -3745.64934 0.00000 -2515.59576 0.00000 DYNA PRESS> 0.00000 -1249.96125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 285800 571.60000 -3774.17868 2007.93897 -5782.11765 294.28888 DYNA PROP> 22.19235 -3750.54218 2070.85524 23.63650 1874.94187 DYNA INTERN> 699.95422 953.19312 0.00000 392.25986 318.44762 DYNA EXTERN> -1884.72738 -3745.64934 0.00000 -2515.59576 0.00000 DYNA PRESS> 0.00000 -1249.96125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285800 UPDECI: Nonbond update at step 285820 UPDECI: Nonbond update at step 285840 UPDECI: Nonbond update at step 285860 UPDECI: Nonbond update at step 285880 DYNA> 285900 571.80000 -3776.71993 2064.53493 -5841.25486 302.58373 DYNA PROP> 21.49235 -3755.66589 2124.33795 21.05404 2106.41697 DYNA INTERN> 680.80803 943.19195 0.00000 363.61173 314.78824 DYNA EXTERN> -1873.87761 -3750.02800 0.00000 -2519.74920 0.00000 DYNA PRESS> 0.00000 -1404.27798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 285900 UPDECI: Nonbond update at step 285920 UPDECI: Nonbond update at step 285940 UPDECI: Nonbond update at step 285960 UPDECI: Nonbond update at step 285980 DYNA> 286000 572.00000 -3774.04085 2010.54242 -5784.58327 294.67044 DYNA PROP> 22.09492 -3756.01568 2073.38121 18.02517 1684.36885 DYNA INTERN> 709.05059 951.06177 0.00000 376.75753 311.86429 DYNA EXTERN> -1883.51320 -3711.35741 0.00000 -2538.44685 0.00000 DYNA PRESS> 0.00000 -1122.91257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 572.00000 -3776.97576 2046.89886 -5823.87463 299.99894 AVER PROP> 21.74694 -3756.69094 2107.75169 20.28482 1967.10730 AVER INTERN> 685.30838 938.35391 0.00000 384.49951 304.60263 AVER EXTERN> -1865.47023 -3740.46035 0.00000 -2530.70848 0.00000 AVER PRESS> 0.00000 -1311.40487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 572.00000 1.41526 26.11664 26.69077 3.82772 FLUC PROP> 0.23506 0.89549 25.49102 1.22775 753.24317 FLUC INTERN> 18.31683 21.56241 0.00000 12.39769 12.09482 FLUC EXTERN> 20.97424 16.70016 0.00000 10.39522 0.00000 FLUC PRESS> 0.00000 502.16211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.95887255E-03 1.95887255E-03 E AT STEP 0 : -3757.6714 -3757.6714 CORR. COEFFICIENT : 0.63146931 0.63146931 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 286000 572.00000 -3774.04085 2010.54242 -5784.58327 294.67044 DYNA PROP> 22.09492 -3750.34383 2073.38121 23.69703 1684.36885 DYNA INTERN> 709.05059 951.06177 0.00000 376.75753 311.86429 DYNA EXTERN> -1883.51320 -3711.35741 0.00000 -2538.44685 0.00000 DYNA PRESS> 0.00000 -1122.91257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286000 UPDECI: Nonbond update at step 286020 UPDECI: Nonbond update at step 286040 UPDECI: Nonbond update at step 286060 UPDECI: Nonbond update at step 286080 DYNA> 286100 572.20000 -3774.83513 2005.26103 -5780.09617 293.89639 DYNA PROP> 21.93573 -3755.75359 2067.41776 19.08154 2816.28415 DYNA INTERN> 675.63514 945.71299 0.00000 358.88057 314.84239 DYNA EXTERN> -1827.64578 -3700.57903 0.00000 -2546.94243 0.00000 DYNA PRESS> 0.00000 -1877.52277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286100 UPDECI: Nonbond update at step 286120 UPDECI: Nonbond update at step 286140 UPDECI: Nonbond update at step 286160 UPDECI: Nonbond update at step 286180 DYNA> 286200 572.40000 -3776.66118 2052.57180 -5829.23298 300.83038 DYNA PROP> 21.71978 -3755.84339 2112.82774 20.81779 2895.31708 DYNA INTERN> 694.60351 935.96720 0.00000 361.74494 304.90442 DYNA EXTERN> -1862.74463 -3720.69197 0.00000 -2543.01644 0.00000 DYNA PRESS> 0.00000 -1930.21139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 286200 572.40000 -3776.66118 2052.57180 -5829.23298 300.83038 DYNA PROP> 21.71978 -3754.30172 2112.82774 22.35947 2895.31708 DYNA INTERN> 694.60351 935.96720 0.00000 361.74494 304.90442 DYNA EXTERN> -1862.74463 -3720.69197 0.00000 -2543.01644 0.00000 DYNA PRESS> 0.00000 -1930.21139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286200 UPDECI: Nonbond update at step 286220 UPDECI: Nonbond update at step 286240 UPDECI: Nonbond update at step 286260 UPDECI: Nonbond update at step 286280 DYNA> 286300 572.60000 -3777.08311 2042.04285 -5819.12596 299.28723 DYNA PROP> 21.82411 -3756.56765 2102.71226 20.51546 1533.21529 DYNA INTERN> 697.75988 904.11956 0.00000 364.17998 303.07643 DYNA EXTERN> -1783.53943 -3754.20828 0.00000 -2550.51409 0.00000 DYNA PRESS> 0.00000 -1022.14352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286300 UPDECI: Nonbond update at step 286320 UPDECI: Nonbond update at step 286340 UPDECI: Nonbond update at step 286360 UPDECI: Nonbond update at step 286380 DYNA> 286400 572.80000 -3779.44833 2092.03791 -5871.48624 306.61464 DYNA PROP> 21.18037 -3756.29538 2149.99564 23.15295 2026.18421 DYNA INTERN> 664.73409 917.60418 0.00000 379.42352 292.16569 DYNA EXTERN> -1839.66000 -3724.91340 0.00000 -2560.84032 0.00000 DYNA PRESS> 0.00000 -1350.78947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 286400 572.80000 -3779.44833 2092.03791 -5871.48624 306.61464 DYNA PROP> 21.18037 -3758.53558 2149.99564 20.91275 2026.18421 DYNA INTERN> 664.73409 917.60418 0.00000 379.42352 292.16569 DYNA EXTERN> -1839.66000 -3724.91340 0.00000 -2560.84032 0.00000 DYNA PRESS> 0.00000 -1350.78947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286400 UPDECI: Nonbond update at step 286420 UPDECI: Nonbond update at step 286440 UPDECI: Nonbond update at step 286460 UPDECI: Nonbond update at step 286480 DYNA> 286500 573.00000 -3776.15324 2056.41178 -5832.56502 301.39318 DYNA PROP> 21.65486 -3756.68828 2117.32060 19.46496 2363.11904 DYNA INTERN> 694.57230 920.74804 0.00000 393.95815 281.97034 DYNA EXTERN> -1854.63737 -3725.48780 0.00000 -2543.68868 0.00000 DYNA PRESS> 0.00000 -1575.41269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286500 UPDECI: Nonbond update at step 286520 UPDECI: Nonbond update at step 286540 UPDECI: Nonbond update at step 286560 UPDECI: Nonbond update at step 286580 DYNA> 286600 573.20000 -3776.38809 2046.08811 -5822.47620 299.88011 DYNA PROP> 21.63741 -3756.45017 2106.31826 19.93792 2218.43780 DYNA INTERN> 682.17290 957.04604 0.00000 374.52777 282.77270 DYNA EXTERN> -1836.74917 -3735.36816 0.00000 -2546.87829 0.00000 DYNA PRESS> 0.00000 -1478.95853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 286600 573.20000 -3776.38809 2046.08811 -5822.47620 299.88011 DYNA PROP> 21.63741 -3751.04711 2106.31826 25.34098 2218.43780 DYNA INTERN> 682.17290 957.04604 0.00000 374.52777 282.77270 DYNA EXTERN> -1836.74917 -3735.36816 0.00000 -2546.87829 0.00000 DYNA PRESS> 0.00000 -1478.95853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286600 UPDECI: Nonbond update at step 286620 UPDECI: Nonbond update at step 286640 UPDECI: Nonbond update at step 286660 UPDECI: Nonbond update at step 286680 DYNA> 286700 573.40000 -3777.04694 2049.18574 -5826.23267 300.33411 DYNA PROP> 21.58691 -3756.11547 2109.68804 20.93147 2479.38422 DYNA INTERN> 661.70664 984.44297 0.00000 379.60520 294.81842 DYNA EXTERN> -1854.59740 -3748.98469 0.00000 -2543.22380 0.00000 DYNA PRESS> 0.00000 -1652.92282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286700 UPDECI: Nonbond update at step 286720 UPDECI: Nonbond update at step 286740 UPDECI: Nonbond update at step 286760 UPDECI: Nonbond update at step 286780 DYNA> 286800 573.60000 -3773.35899 1978.07947 -5751.43846 289.91259 DYNA PROP> 22.17443 -3755.97493 2041.43669 17.38406 827.44713 DYNA INTERN> 706.86631 987.86014 0.00000 394.36815 311.69452 DYNA EXTERN> -1874.25295 -3746.68402 0.00000 -2531.29061 0.00000 DYNA PRESS> 0.00000 -551.63142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 286800 573.60000 -3773.35899 1978.07947 -5751.43846 289.91259 DYNA PROP> 22.17443 -3748.27547 2041.43669 25.08352 827.44713 DYNA INTERN> 706.86631 987.86014 0.00000 394.36815 311.69452 DYNA EXTERN> -1874.25295 -3746.68402 0.00000 -2531.29061 0.00000 DYNA PRESS> 0.00000 -551.63142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286800 UPDECI: Nonbond update at step 286820 UPDECI: Nonbond update at step 286840 UPDECI: Nonbond update at step 286860 UPDECI: Nonbond update at step 286880 DYNA> 286900 573.80000 -3776.82219 2028.15117 -5804.97337 297.25123 DYNA PROP> 21.43985 -3756.10364 2088.26704 20.71856 1440.03186 DYNA INTERN> 628.52245 973.01142 0.00000 396.56940 310.47264 DYNA EXTERN> -1842.40666 -3730.91974 0.00000 -2540.22289 0.00000 DYNA PRESS> 0.00000 -960.02124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 286900 UPDECI: Nonbond update at step 286920 UPDECI: Nonbond update at step 286940 UPDECI: Nonbond update at step 286960 UPDECI: Nonbond update at step 286980 DYNA> 287000 574.00000 -3777.65360 2070.91344 -5848.56704 303.51858 DYNA PROP> 21.17943 -3755.86773 2130.11763 21.78587 1585.28553 DYNA INTERN> 653.26231 951.05599 0.00000 368.75847 298.02250 DYNA EXTERN> -1825.32958 -3746.75990 0.00000 -2547.57683 0.00000 DYNA PRESS> 0.00000 -1056.85702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 574.00000 -3776.49869 2039.32734 -5815.82603 298.88924 AVER PROP> 21.65817 -3756.25902 2100.04118 20.23967 2158.36399 AVER INTERN> 681.13009 942.04832 0.00000 379.44103 301.60441 AVER EXTERN> -1843.73752 -3730.87893 0.00000 -2545.43342 0.00000 AVER PRESS> 0.00000 -1438.90933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 574.00000 1.20926 25.21074 26.00578 3.69495 FLUC PROP> 0.23953 0.38636 24.49844 1.27351 753.18128 FLUC INTERN> 18.57771 22.75234 0.00000 14.81909 11.89048 FLUC EXTERN> 20.16534 18.87596 0.00000 8.12573 0.00000 FLUC PRESS> 0.00000 502.12086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.51806641E-05 -6.51806641E-05 E AT STEP 0 : -3756.2264 -3756.2264 CORR. COEFFICIENT : -4.87008030E-02 -4.87008030E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 287000 574.00000 -3777.65360 2070.91344 -5848.56704 303.51858 DYNA PROP> 21.17943 -3757.23592 2130.11763 20.41769 1585.28553 DYNA INTERN> 653.26231 951.05599 0.00000 368.75847 298.02250 DYNA EXTERN> -1825.32958 -3746.75990 0.00000 -2547.57683 0.00000 DYNA PRESS> 0.00000 -1056.85702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287000 UPDECI: Nonbond update at step 287020 UPDECI: Nonbond update at step 287040 UPDECI: Nonbond update at step 287060 UPDECI: Nonbond update at step 287080 DYNA> 287100 574.20000 -3777.94764 2054.77408 -5832.72173 301.15315 DYNA PROP> 21.14305 -3756.47502 2114.02443 21.47262 2264.01850 DYNA INTERN> 643.80685 961.14637 0.00000 368.85854 297.60482 DYNA EXTERN> -1856.95480 -3677.65310 0.00000 -2569.53042 0.00000 DYNA PRESS> 0.00000 -1509.34567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287100 UPDECI: Nonbond update at step 287120 UPDECI: Nonbond update at step 287140 UPDECI: Nonbond update at step 287160 UPDECI: Nonbond update at step 287180 DYNA> 287200 574.40000 -3778.26630 2068.18944 -5846.45574 303.11934 DYNA PROP> 21.71343 -3758.08543 2128.69515 20.18087 2092.84899 DYNA INTERN> 674.94974 907.93625 0.00000 375.95145 310.41495 DYNA EXTERN> -1775.63410 -3773.49132 0.00000 -2566.58270 0.00000 DYNA PRESS> 0.00000 -1395.23266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 287200 574.40000 -3778.26630 2068.18944 -5846.45574 303.11934 DYNA PROP> 21.71343 -3765.24633 2128.69515 13.01997 2092.84899 DYNA INTERN> 674.94974 907.93625 0.00000 375.95145 310.41495 DYNA EXTERN> -1775.63410 -3773.49132 0.00000 -2566.58270 0.00000 DYNA PRESS> 0.00000 -1395.23266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287200 UPDECI: Nonbond update at step 287220 UPDECI: Nonbond update at step 287240 UPDECI: Nonbond update at step 287260 UPDECI: Nonbond update at step 287280 DYNA> 287300 574.60000 -3777.23906 2064.82568 -5842.06474 302.62634 DYNA PROP> 21.78081 -3758.18303 2125.43483 19.05603 2688.83602 DYNA INTERN> 694.21084 937.64306 0.00000 347.41219 321.26681 DYNA EXTERN> -1849.61607 -3729.37143 0.00000 -2563.61013 0.00000 DYNA PRESS> 0.00000 -1792.55735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287300 UPDECI: Nonbond update at step 287320 UPDECI: Nonbond update at step 287340 UPDECI: Nonbond update at step 287360 UPDECI: Nonbond update at step 287380 DYNA> 287400 574.80000 -3777.79243 2022.25056 -5800.04300 296.38642 DYNA PROP> 21.39184 -3757.69763 2081.69398 20.09480 1837.86351 DYNA INTERN> 687.16520 952.68067 0.00000 378.34325 303.49546 DYNA EXTERN> -1838.95730 -3721.74974 0.00000 -2561.02055 0.00000 DYNA PRESS> 0.00000 -1225.24234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 287400 574.80000 -3777.79243 2022.25056 -5800.04300 296.38642 DYNA PROP> 21.39184 -3760.24893 2081.69398 17.54350 1837.86351 DYNA INTERN> 687.16520 952.68067 0.00000 378.34325 303.49546 DYNA EXTERN> -1838.95730 -3721.74974 0.00000 -2561.02055 0.00000 DYNA PRESS> 0.00000 -1225.24234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287400 UPDECI: Nonbond update at step 287420 UPDECI: Nonbond update at step 287440 UPDECI: Nonbond update at step 287460 UPDECI: Nonbond update at step 287480 DYNA> 287500 575.00000 -3777.80366 2051.36404 -5829.16770 300.65337 DYNA PROP> 21.14357 -3756.57437 2109.23188 21.22929 1450.22461 DYNA INTERN> 662.19940 924.39575 0.00000 377.61229 322.85963 DYNA EXTERN> -1856.48124 -3708.63136 0.00000 -2551.12218 0.00000 DYNA PRESS> 0.00000 -966.81640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287500 UPDECI: Nonbond update at step 287520 UPDECI: Nonbond update at step 287540 UPDECI: Nonbond update at step 287560 UPDECI: Nonbond update at step 287580 DYNA> 287600 575.20000 -3777.58839 2014.32143 -5791.90983 295.22431 DYNA PROP> 21.15685 -3756.86512 2072.38115 20.72327 2243.05491 DYNA INTERN> 638.46671 955.25069 0.00000 397.63788 317.82242 DYNA EXTERN> -1837.65205 -3703.51633 0.00000 -2559.91914 0.00000 DYNA PRESS> 0.00000 -1495.36994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 287600 575.20000 -3777.58839 2014.32143 -5791.90983 295.22431 DYNA PROP> 21.15685 -3761.65354 2072.38115 15.93485 2243.05491 DYNA INTERN> 638.46671 955.25069 0.00000 397.63788 317.82242 DYNA EXTERN> -1837.65205 -3703.51633 0.00000 -2559.91914 0.00000 DYNA PRESS> 0.00000 -1495.36994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287600 UPDECI: Nonbond update at step 287620 UPDECI: Nonbond update at step 287640 UPDECI: Nonbond update at step 287660 UPDECI: Nonbond update at step 287680 DYNA> 287700 575.40000 -3775.75439 2072.95925 -5848.71364 303.81842 DYNA PROP> 21.41596 -3755.75287 2131.87613 20.00152 1474.52365 DYNA INTERN> 650.67475 926.58780 0.00000 360.30848 320.25759 DYNA EXTERN> -1821.84403 -3735.60860 0.00000 -2549.08961 0.00000 DYNA PRESS> 0.00000 -983.01577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287700 UPDECI: Nonbond update at step 287720 UPDECI: Nonbond update at step 287740 UPDECI: Nonbond update at step 287760 UPDECI: Nonbond update at step 287780 DYNA> 287800 575.60000 -3776.70969 2078.00016 -5854.70985 304.55723 DYNA PROP> 21.23502 -3756.23905 2136.94582 20.47064 2211.02635 DYNA INTERN> 656.69137 936.00895 0.00000 372.06242 316.13823 DYNA EXTERN> -1863.56043 -3722.87108 0.00000 -2549.17930 0.00000 DYNA PRESS> 0.00000 -1474.01757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 287800 575.60000 -3776.70969 2078.00016 -5854.70985 304.55723 DYNA PROP> 21.23502 -3757.25343 2136.94582 19.45626 2211.02635 DYNA INTERN> 656.69137 936.00895 0.00000 372.06242 316.13823 DYNA EXTERN> -1863.56043 -3722.87108 0.00000 -2549.17930 0.00000 DYNA PRESS> 0.00000 -1474.01757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287800 UPDECI: Nonbond update at step 287820 UPDECI: Nonbond update at step 287840 UPDECI: Nonbond update at step 287860 UPDECI: Nonbond update at step 287880 DYNA> 287900 575.80000 -3776.17394 2037.96663 -5814.14058 298.68981 DYNA PROP> 21.13053 -3755.42045 2096.59796 20.75349 1649.54024 DYNA INTERN> 644.06982 947.49926 0.00000 394.93489 303.59359 DYNA EXTERN> -1854.89853 -3711.60218 0.00000 -2537.73744 0.00000 DYNA PRESS> 0.00000 -1099.69349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 287900 UPDECI: Nonbond update at step 287920 UPDECI: Nonbond update at step 287940 UPDECI: Nonbond update at step 287960 UPDECI: Nonbond update at step 287980 DYNA> 288000 576.00000 -3775.78682 2037.91994 -5813.70676 298.68297 DYNA PROP> 21.62481 -3756.30438 2098.10911 19.48244 2980.05542 DYNA INTERN> 680.84825 923.70484 0.00000 401.32824 328.94255 DYNA EXTERN> -1869.61403 -3718.85246 0.00000 -2560.06415 0.00000 DYNA PRESS> 0.00000 -1986.70362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 576.00000 -3776.66368 2039.03176 -5815.69544 298.84592 AVER PROP> 21.43464 -3756.79124 2098.64985 19.87244 2132.74271 AVER INTERN> 666.59268 944.17862 0.00000 381.38516 310.60137 AVER EXTERN> -1837.50660 -3724.66788 0.00000 -2556.27878 0.00000 AVER PRESS> 0.00000 -1421.82847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 576.00000 1.44030 25.95746 26.91844 3.80439 FLUC PROP> 0.23993 0.78660 25.37193 1.27092 767.12651 FLUC INTERN> 17.68750 19.40891 0.00000 16.40727 12.19256 FLUC EXTERN> 21.71098 16.38578 0.00000 8.87440 0.00000 FLUC PRESS> 0.00000 511.41767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82941356E-03 1.82941356E-03 E AT STEP 0 : -3757.7069 -3757.7069 CORR. COEFFICIENT : 0.67138191 0.67138191 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 288000 576.00000 -3775.78682 2037.91994 -5813.70676 298.68297 DYNA PROP> 21.62481 -3752.95506 2098.10911 22.83176 2980.05542 DYNA INTERN> 680.84825 923.70484 0.00000 401.32824 328.94255 DYNA EXTERN> -1869.61403 -3718.85246 0.00000 -2560.06415 0.00000 DYNA PRESS> 0.00000 -1986.70362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288000 UPDECI: Nonbond update at step 288020 UPDECI: Nonbond update at step 288040 UPDECI: Nonbond update at step 288060 UPDECI: Nonbond update at step 288080 DYNA> 288100 576.20000 -3774.54158 2006.04242 -5780.58400 294.01091 DYNA PROP> 21.68575 -3755.84417 2066.52289 18.69741 2919.38629 DYNA INTERN> 683.42238 934.40374 0.00000 390.55838 315.27857 DYNA EXTERN> -1834.36892 -3726.67634 0.00000 -2543.20181 0.00000 DYNA PRESS> 0.00000 -1946.25753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288100 UPDECI: Nonbond update at step 288120 UPDECI: Nonbond update at step 288140 UPDECI: Nonbond update at step 288160 UPDECI: Nonbond update at step 288180 DYNA> 288200 576.40000 -3774.02044 2052.72660 -5826.74704 300.85307 DYNA PROP> 21.54535 -3755.11765 2112.88824 18.90279 2358.63690 DYNA INTERN> 671.63653 933.71159 0.00000 366.26942 315.20696 DYNA EXTERN> -1837.97864 -3740.10703 0.00000 -2535.48587 0.00000 DYNA PRESS> 0.00000 -1572.42460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 288200 576.40000 -3774.02044 2052.72660 -5826.74704 300.85307 DYNA PROP> 21.54535 -3748.33258 2112.88824 25.68786 2358.63690 DYNA INTERN> 671.63653 933.71159 0.00000 366.26942 315.20696 DYNA EXTERN> -1837.97864 -3740.10703 0.00000 -2535.48587 0.00000 DYNA PRESS> 0.00000 -1572.42460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288200 UPDECI: Nonbond update at step 288220 UPDECI: Nonbond update at step 288240 UPDECI: Nonbond update at step 288260 UPDECI: Nonbond update at step 288280 DYNA> 288300 576.60000 -3773.06487 2052.53738 -5825.60225 300.82534 DYNA PROP> 21.35714 -3753.36693 2111.32621 19.69794 1883.85326 DYNA INTERN> 664.43098 944.33627 0.00000 413.13267 312.95147 DYNA EXTERN> -1883.62631 -3757.91782 0.00000 -2518.90951 0.00000 DYNA PRESS> 0.00000 -1255.90218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288300 UPDECI: Nonbond update at step 288320 UPDECI: Nonbond update at step 288340 UPDECI: Nonbond update at step 288360 UPDECI: Nonbond update at step 288380 DYNA> 288400 576.80000 -3775.35564 2105.25013 -5880.60577 308.55106 DYNA PROP> 21.11408 -3753.35737 2162.42986 21.99827 2215.96638 DYNA INTERN> 655.10395 932.37176 0.00000 381.06265 301.09667 DYNA EXTERN> -1860.52775 -3772.29262 0.00000 -2517.42042 0.00000 DYNA PRESS> 0.00000 -1477.31092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 288400 576.80000 -3775.35564 2105.25013 -5880.60577 308.55106 DYNA PROP> 21.11408 -3754.17230 2162.42986 21.18334 2215.96638 DYNA INTERN> 655.10395 932.37176 0.00000 381.06265 301.09667 DYNA EXTERN> -1860.52775 -3772.29262 0.00000 -2517.42042 0.00000 DYNA PRESS> 0.00000 -1477.31092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288400 UPDECI: Nonbond update at step 288420 UPDECI: Nonbond update at step 288440 UPDECI: Nonbond update at step 288460 UPDECI: Nonbond update at step 288480 DYNA> 288500 577.00000 -3773.51474 2014.61119 -5788.12593 295.26677 DYNA PROP> 21.25082 -3753.32798 2073.35851 20.18676 2349.47202 DYNA INTERN> 659.50701 949.47078 0.00000 403.94084 338.58543 DYNA EXTERN> -1858.24377 -3756.59104 0.00000 -2524.79518 0.00000 DYNA PRESS> 0.00000 -1566.31468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288500 UPDECI: Nonbond update at step 288520 UPDECI: Nonbond update at step 288540 UPDECI: Nonbond update at step 288560 UPDECI: Nonbond update at step 288580 DYNA> 288600 577.20000 -3774.57458 2048.60915 -5823.18373 300.24961 DYNA PROP> 21.39121 -3754.46264 2106.94555 20.11194 4019.38453 DYNA INTERN> 673.92208 914.64457 0.00000 393.63432 338.79182 DYNA EXTERN> -1867.53699 -3735.03883 0.00000 -2541.60070 0.00000 DYNA PRESS> 0.00000 -2679.58969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 288600 577.20000 -3774.57458 2048.60915 -5823.18373 300.24961 DYNA PROP> 21.39121 -3755.71711 2106.94555 18.85747 4019.38453 DYNA INTERN> 673.92208 914.64457 0.00000 393.63432 338.79182 DYNA EXTERN> -1867.53699 -3735.03883 0.00000 -2541.60070 0.00000 DYNA PRESS> 0.00000 -2679.58969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288600 UPDECI: Nonbond update at step 288620 UPDECI: Nonbond update at step 288640 UPDECI: Nonbond update at step 288660 UPDECI: Nonbond update at step 288680 DYNA> 288700 577.40000 -3775.44921 2021.56141 -5797.01062 296.28542 DYNA PROP> 21.25985 -3754.95627 2080.28246 20.49294 2673.51225 DYNA INTERN> 675.72268 938.18779 0.00000 377.48597 320.29673 DYNA EXTERN> -1807.15305 -3752.53802 0.00000 -2549.01273 0.00000 DYNA PRESS> 0.00000 -1782.34150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288700 UPDECI: Nonbond update at step 288720 UPDECI: Nonbond update at step 288740 UPDECI: Nonbond update at step 288760 UPDECI: Nonbond update at step 288780 DYNA> 288800 577.60000 -3774.60512 2047.54787 -5822.15298 300.09406 DYNA PROP> 21.35444 -3755.76973 2106.92691 18.83539 2503.16879 DYNA INTERN> 686.75145 918.18923 0.00000 380.42317 316.46660 DYNA EXTERN> -1849.62392 -3714.75915 0.00000 -2559.60036 0.00000 DYNA PRESS> 0.00000 -1668.77919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 288800 577.60000 -3774.60512 2047.54787 -5822.15298 300.09406 DYNA PROP> 21.35444 -3757.47191 2106.92691 17.13321 2503.16879 DYNA INTERN> 686.75145 918.18923 0.00000 380.42317 316.46660 DYNA EXTERN> -1849.62392 -3714.75915 0.00000 -2559.60036 0.00000 DYNA PRESS> 0.00000 -1668.77919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288800 UPDECI: Nonbond update at step 288820 UPDECI: Nonbond update at step 288840 UPDECI: Nonbond update at step 288860 UPDECI: Nonbond update at step 288880 DYNA> 288900 577.80000 -3775.90914 2036.88357 -5812.79271 298.53107 DYNA PROP> 21.09474 -3755.17239 2094.48260 20.73675 2242.85822 DYNA INTERN> 653.24588 955.90004 0.00000 383.38671 292.39141 DYNA EXTERN> -1875.47407 -3666.67525 0.00000 -2555.56742 0.00000 DYNA PRESS> 0.00000 -1495.23881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 288900 UPDECI: Nonbond update at step 288920 UPDECI: Nonbond update at step 288940 UPDECI: Nonbond update at step 288960 UPDECI: Nonbond update at step 288980 DYNA> 289000 578.00000 -3775.49351 2054.16346 -5829.65697 301.06366 DYNA PROP> 21.12172 -3754.93437 2111.95807 20.55914 638.95888 DYNA INTERN> 666.64481 941.39995 0.00000 373.63728 291.60307 DYNA EXTERN> -1852.90596 -3706.24094 0.00000 -2543.79519 0.00000 DYNA PRESS> 0.00000 -425.97259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 578.00000 -3774.32983 2045.36395 -5819.69378 299.77398 AVER PROP> 21.33988 -3754.65891 2104.38404 19.67092 2121.50414 AVER INTERN> 666.19300 938.66855 0.00000 387.44272 313.02084 AVER EXTERN> -1861.89591 -3723.24749 0.00000 -2539.87549 0.00000 AVER PRESS> 0.00000 -1414.33610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 578.00000 1.48262 26.88326 27.44662 3.94008 FLUC PROP> 0.23230 0.95877 26.24526 1.23616 788.88442 FLUC INTERN> 17.44929 21.86573 0.00000 12.14742 12.32669 FLUC EXTERN> 20.19638 25.98052 0.00000 15.99178 0.00000 FLUC PRESS> 0.00000 525.92295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.19099077E-04 -3.19099077E-04 E AT STEP 0 : -3754.4992 -3754.4992 CORR. COEFFICIENT : -9.60774630E-02 -9.60774630E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 289000 578.00000 -3775.49351 2054.16346 -5829.65697 301.06366 DYNA PROP> 21.12172 -3762.88946 2111.95807 12.60405 638.95888 DYNA INTERN> 666.64481 941.39995 0.00000 373.63728 291.60307 DYNA EXTERN> -1852.90596 -3706.24094 0.00000 -2543.79519 0.00000 DYNA PRESS> 0.00000 -425.97259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289000 UPDECI: Nonbond update at step 289020 UPDECI: Nonbond update at step 289040 UPDECI: Nonbond update at step 289060 UPDECI: Nonbond update at step 289080 DYNA> 289100 578.20000 -3773.18676 2047.48916 -5820.67592 300.08546 DYNA PROP> 21.35359 -3754.14810 2106.05430 19.03866 2566.07958 DYNA INTERN> 678.65772 937.90898 0.00000 378.94639 304.65120 DYNA EXTERN> -1865.55206 -3694.64191 0.00000 -2560.64624 0.00000 DYNA PRESS> 0.00000 -1710.71972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289100 UPDECI: Nonbond update at step 289120 UPDECI: Nonbond update at step 289140 UPDECI: Nonbond update at step 289160 UPDECI: Nonbond update at step 289180 DYNA> 289200 578.40000 -3774.13913 2045.60876 -5819.74789 299.80986 DYNA PROP> 21.25582 -3753.99865 2103.89644 20.14048 2267.55127 DYNA INTERN> 667.65779 916.22656 0.00000 398.34826 321.94974 DYNA EXTERN> -1872.28259 -3699.78950 0.00000 -2551.85816 0.00000 DYNA PRESS> 0.00000 -1511.70085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 289200 578.40000 -3774.13913 2045.60876 -5819.74789 299.80986 DYNA PROP> 21.25582 -3744.45275 2103.89644 29.68638 2267.55127 DYNA INTERN> 667.65779 916.22656 0.00000 398.34826 321.94974 DYNA EXTERN> -1872.28259 -3699.78950 0.00000 -2551.85816 0.00000 DYNA PRESS> 0.00000 -1511.70085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289200 UPDECI: Nonbond update at step 289220 UPDECI: Nonbond update at step 289240 UPDECI: Nonbond update at step 289260 UPDECI: Nonbond update at step 289280 DYNA> 289300 578.60000 -3773.15053 2035.97904 -5809.12957 298.39850 DYNA PROP> 21.37885 -3753.33641 2094.43295 19.81411 2578.99780 DYNA INTERN> 654.36224 958.32004 0.00000 397.94568 307.88025 DYNA EXTERN> -1866.61877 -3735.01170 0.00000 -2526.00730 0.00000 DYNA PRESS> 0.00000 -1719.33186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289300 UPDECI: Nonbond update at step 289320 UPDECI: Nonbond update at step 289340 UPDECI: Nonbond update at step 289360 UPDECI: Nonbond update at step 289380 DYNA> 289400 578.80000 -3772.20675 2058.18168 -5830.38842 301.65258 DYNA PROP> 21.43527 -3752.75298 2117.31755 19.45377 1421.59837 DYNA INTERN> 662.80599 948.07725 0.00000 391.23903 301.03615 DYNA EXTERN> -1858.20111 -3754.07704 0.00000 -2521.26869 0.00000 DYNA PRESS> 0.00000 -947.73225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 289400 578.80000 -3772.20675 2058.18168 -5830.38842 301.65258 DYNA PROP> 21.43527 -3754.60347 2117.31755 17.60327 1421.59837 DYNA INTERN> 662.80599 948.07725 0.00000 391.23903 301.03615 DYNA EXTERN> -1858.20111 -3754.07704 0.00000 -2521.26869 0.00000 DYNA PRESS> 0.00000 -947.73225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289400 UPDECI: Nonbond update at step 289420 UPDECI: Nonbond update at step 289440 UPDECI: Nonbond update at step 289460 UPDECI: Nonbond update at step 289480 DYNA> 289500 579.00000 -3773.71318 2063.13167 -5836.84486 302.37806 DYNA PROP> 21.21574 -3752.63290 2121.08310 21.08028 1950.69588 DYNA INTERN> 671.31329 945.26165 0.00000 401.19264 309.94731 DYNA EXTERN> -1887.16906 -3744.55387 0.00000 -2532.83682 0.00000 DYNA PRESS> 0.00000 -1300.46392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289500 UPDECI: Nonbond update at step 289520 UPDECI: Nonbond update at step 289540 UPDECI: Nonbond update at step 289560 UPDECI: Nonbond update at step 289580 DYNA> 289600 579.20000 -3774.28126 2059.29445 -5833.57571 301.81567 DYNA PROP> 21.22976 -3753.19420 2117.31309 21.08706 1237.98068 DYNA INTERN> 656.14758 932.63310 0.00000 378.93051 308.89194 DYNA EXTERN> -1833.65804 -3723.92508 0.00000 -2552.59572 0.00000 DYNA PRESS> 0.00000 -825.32045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 289600 579.20000 -3774.28126 2059.29445 -5833.57571 301.81567 DYNA PROP> 21.22976 -3753.23334 2117.31309 21.04792 1237.98068 DYNA INTERN> 656.14758 932.63310 0.00000 378.93051 308.89194 DYNA EXTERN> -1833.65804 -3723.92508 0.00000 -2552.59572 0.00000 DYNA PRESS> 0.00000 -825.32045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289600 UPDECI: Nonbond update at step 289620 UPDECI: Nonbond update at step 289640 UPDECI: Nonbond update at step 289660 UPDECI: Nonbond update at step 289680 DYNA> 289700 579.40000 -3772.52077 2031.71039 -5804.23116 297.77288 DYNA PROP> 21.72963 -3753.58935 2091.61954 18.93142 3583.77267 DYNA INTERN> 696.03318 933.03739 0.00000 378.10094 303.55559 DYNA EXTERN> -1840.48248 -3703.99072 0.00000 -2570.48507 0.00000 DYNA PRESS> 0.00000 -2389.18178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289700 UPDECI: Nonbond update at step 289720 UPDECI: Nonbond update at step 289740 UPDECI: Nonbond update at step 289760 UPDECI: Nonbond update at step 289780 DYNA> 289800 579.60000 -3772.54323 2027.76342 -5800.30666 297.19440 DYNA PROP> 21.48897 -3753.08580 2087.30861 19.45743 1769.88113 DYNA INTERN> 665.87179 956.81228 0.00000 380.83263 308.88612 DYNA EXTERN> -1839.19513 -3705.55765 0.00000 -2567.95670 0.00000 DYNA PRESS> 0.00000 -1179.92075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 289800 579.60000 -3772.54323 2027.76342 -5800.30666 297.19440 DYNA PROP> 21.48897 -3751.19050 2087.30861 21.35273 1769.88113 DYNA INTERN> 665.87179 956.81228 0.00000 380.83263 308.88612 DYNA EXTERN> -1839.19513 -3705.55765 0.00000 -2567.95670 0.00000 DYNA PRESS> 0.00000 -1179.92075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289800 UPDECI: Nonbond update at step 289820 UPDECI: Nonbond update at step 289840 UPDECI: Nonbond update at step 289860 UPDECI: Nonbond update at step 289880 DYNA> 289900 579.80000 -3774.47189 2051.86865 -5826.34054 300.72733 DYNA PROP> 21.06933 -3753.49496 2109.92712 20.97694 2222.71274 DYNA INTERN> 659.57733 940.21599 0.00000 360.18641 333.66801 DYNA EXTERN> -1870.11137 -3686.29182 0.00000 -2563.58510 0.00000 DYNA PRESS> 0.00000 -1481.80849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 289900 UPDECI: Nonbond update at step 289920 UPDECI: Nonbond update at step 289940 UPDECI: Nonbond update at step 289960 UPDECI: Nonbond update at step 289980 DYNA> 290000 580.00000 -3771.76165 2022.64333 -5794.40498 296.44399 DYNA PROP> 21.47938 -3753.43198 2082.59541 18.32967 1483.21528 DYNA INTERN> 671.45252 959.91191 0.00000 371.71824 292.69539 DYNA EXTERN> -1836.77460 -3696.13113 0.00000 -2557.27732 0.00000 DYNA PRESS> 0.00000 -988.81019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 580.00000 -3773.14291 2044.11960 -5817.26251 299.59160 AVER PROP> 21.38263 -3753.48349 2103.09564 19.65942 2105.92402 AVER INTERN> 673.56941 936.78545 0.00000 389.83136 300.00431 AVER EXTERN> -1849.45775 -3719.63867 0.00000 -2548.35661 0.00000 AVER PRESS> 0.00000 -1403.94934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 580.00000 1.10698 24.31230 24.86679 3.56328 FLUC PROP> 0.22316 0.57335 23.76756 1.08418 779.48503 FLUC INTERN> 17.43817 22.19599 0.00000 14.71504 12.21040 FLUC EXTERN> 25.13772 25.66926 0.00000 14.66992 0.00000 FLUC PRESS> 0.00000 519.65669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.91615181E-04 7.91615181E-04 E AT STEP 0 : -3753.8797 -3753.8797 CORR. COEFFICIENT : 0.39857178 0.39857178 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 290000 580.00000 -3771.76165 2022.64333 -5794.40498 296.44399 DYNA PROP> 21.47938 -3750.33832 2082.59541 21.42334 1483.21528 DYNA INTERN> 671.45252 959.91191 0.00000 371.71824 292.69539 DYNA EXTERN> -1836.77460 -3696.13113 0.00000 -2557.27732 0.00000 DYNA PRESS> 0.00000 -988.81019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290000 UPDECI: Nonbond update at step 290020 UPDECI: Nonbond update at step 290040 UPDECI: Nonbond update at step 290060 UPDECI: Nonbond update at step 290080 DYNA> 290100 580.20000 -3774.49108 2032.60579 -5807.09687 297.90411 DYNA PROP> 21.16016 -3753.55185 2090.55292 20.93923 2096.77191 DYNA INTERN> 670.37951 943.73385 0.00000 374.55105 291.17463 DYNA EXTERN> -1857.50790 -3673.22066 0.00000 -2556.20737 0.00000 DYNA PRESS> 0.00000 -1397.84794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290100 UPDECI: Nonbond update at step 290120 UPDECI: Nonbond update at step 290140 UPDECI: Nonbond update at step 290160 UPDECI: Nonbond update at step 290180 DYNA> 290200 580.40000 -3772.52492 2026.92251 -5799.44743 297.07115 DYNA PROP> 21.47375 -3753.91074 2085.91617 18.61418 1305.61256 DYNA INTERN> 673.41935 969.67794 0.00000 371.51350 307.24182 DYNA EXTERN> -1844.45118 -3737.40204 0.00000 -2539.44682 0.00000 DYNA PRESS> 0.00000 -870.40837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 290200 580.40000 -3772.52492 2026.92251 -5799.44743 297.07115 DYNA PROP> 21.47375 -3755.05055 2085.91617 17.47437 1305.61256 DYNA INTERN> 673.41935 969.67794 0.00000 371.51350 307.24182 DYNA EXTERN> -1844.45118 -3737.40204 0.00000 -2539.44682 0.00000 DYNA PRESS> 0.00000 -870.40837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290200 UPDECI: Nonbond update at step 290220 UPDECI: Nonbond update at step 290240 UPDECI: Nonbond update at step 290260 UPDECI: Nonbond update at step 290280 DYNA> 290300 580.60000 -3772.10685 2088.34200 -5860.44885 306.07296 DYNA PROP> 21.35061 -3752.38701 2146.65013 19.71984 2193.27737 DYNA INTERN> 673.24070 903.74780 0.00000 377.69521 311.79668 DYNA EXTERN> -1857.45666 -3748.77291 0.00000 -2520.69968 0.00000 DYNA PRESS> 0.00000 -1462.18491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290300 UPDECI: Nonbond update at step 290320 UPDECI: Nonbond update at step 290340 UPDECI: Nonbond update at step 290360 UPDECI: Nonbond update at step 290380 DYNA> 290400 580.80000 -3769.94849 2046.80512 -5816.75361 299.98520 DYNA PROP> 21.58211 -3752.70226 2107.52980 17.24623 2656.19544 DYNA INTERN> 695.18417 965.24980 0.00000 377.74782 307.45528 DYNA EXTERN> -1908.50377 -3722.14792 0.00000 -2531.73899 0.00000 DYNA PRESS> 0.00000 -1770.79696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 290400 580.80000 -3769.94849 2046.80512 -5816.75361 299.98520 DYNA PROP> 21.58211 -3749.64982 2107.52980 20.29867 2656.19544 DYNA INTERN> 695.18417 965.24980 0.00000 377.74782 307.45528 DYNA EXTERN> -1908.50377 -3722.14792 0.00000 -2531.73899 0.00000 DYNA PRESS> 0.00000 -1770.79696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290400 UPDECI: Nonbond update at step 290420 UPDECI: Nonbond update at step 290440 UPDECI: Nonbond update at step 290460 UPDECI: Nonbond update at step 290480 DYNA> 290500 581.00000 -3770.56117 2034.35665 -5804.91782 298.16072 DYNA PROP> 21.59815 -3752.65828 2094.72113 17.90288 2555.41855 DYNA INTERN> 664.42558 975.88702 0.00000 387.48454 299.24169 DYNA EXTERN> -1863.03260 -3734.86047 0.00000 -2534.06359 0.00000 DYNA PRESS> 0.00000 -1703.61236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290500 UPDECI: Nonbond update at step 290520 UPDECI: Nonbond update at step 290540 UPDECI: Nonbond update at step 290560 UPDECI: Nonbond update at step 290580 DYNA> 290600 581.20000 -3774.29145 2093.96991 -5868.26136 306.89780 DYNA PROP> 20.81434 -3752.31057 2149.88072 21.98088 2809.13264 DYNA INTERN> 667.38747 891.63396 0.00000 407.80224 294.41609 DYNA EXTERN> -1869.39180 -3710.06018 0.00000 -2550.04914 0.00000 DYNA PRESS> 0.00000 -1872.75510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 290600 581.20000 -3774.29145 2093.96991 -5868.26136 306.89780 DYNA PROP> 20.81434 -3753.20308 2149.88072 21.08837 2809.13264 DYNA INTERN> 667.38747 891.63396 0.00000 407.80224 294.41609 DYNA EXTERN> -1869.39180 -3710.06018 0.00000 -2550.04914 0.00000 DYNA PRESS> 0.00000 -1872.75510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290600 UPDECI: Nonbond update at step 290620 UPDECI: Nonbond update at step 290640 UPDECI: Nonbond update at step 290660 UPDECI: Nonbond update at step 290680 DYNA> 290700 581.40000 -3771.52367 2044.29892 -5815.82259 299.61789 DYNA PROP> 21.28205 -3752.14288 2102.70511 19.38079 587.09138 DYNA INTERN> 664.88889 937.03025 0.00000 426.76620 311.63951 DYNA EXTERN> -1877.88385 -3740.33799 0.00000 -2537.92559 0.00000 DYNA PRESS> 0.00000 -391.39425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290700 UPDECI: Nonbond update at step 290720 UPDECI: Nonbond update at step 290740 UPDECI: Nonbond update at step 290760 UPDECI: Nonbond update at step 290780 DYNA> 290800 581.60000 -3773.08209 2075.53359 -5848.61569 304.19572 DYNA PROP> 20.98391 -3751.97013 2132.45693 21.11196 2728.05212 DYNA INTERN> 663.38926 894.20329 0.00000 377.66946 308.05044 DYNA EXTERN> -1842.26666 -3703.06381 0.00000 -2546.59767 0.00000 DYNA PRESS> 0.00000 -1818.70142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 290800 581.60000 -3773.08209 2075.53359 -5848.61569 304.19572 DYNA PROP> 20.98391 -3761.08548 2132.45693 11.99661 2728.05212 DYNA INTERN> 663.38926 894.20329 0.00000 377.66946 308.05044 DYNA EXTERN> -1842.26666 -3703.06381 0.00000 -2546.59767 0.00000 DYNA PRESS> 0.00000 -1818.70142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290800 UPDECI: Nonbond update at step 290820 UPDECI: Nonbond update at step 290840 UPDECI: Nonbond update at step 290860 UPDECI: Nonbond update at step 290880 DYNA> 290900 581.80000 -3771.81231 2054.31751 -5826.12983 301.08624 DYNA PROP> 21.20269 -3752.22206 2112.85613 19.59025 3099.87264 DYNA INTERN> 670.15747 946.88595 0.00000 374.94248 308.04701 DYNA EXTERN> -1826.25823 -3756.83951 0.00000 -2543.06498 0.00000 DYNA PRESS> 0.00000 -2066.58176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290900 UPDECI: Nonbond update at step 290920 UPDECI: Nonbond update at step 290940 UPDECI: Nonbond update at step 290960 UPDECI: Nonbond update at step 290980 DYNA> 291000 582.00000 -3772.90562 2033.25478 -5806.16040 297.99923 DYNA PROP> 21.14226 -3752.14733 2091.13636 20.75829 1875.59897 DYNA INTERN> 649.75377 953.87174 0.00000 380.04728 304.90423 DYNA EXTERN> -1854.65906 -3691.64688 0.00000 -2548.43148 0.00000 DYNA PRESS> 0.00000 -1250.39931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 582.00000 -3772.18413 2044.24074 -5816.42488 299.60936 AVER PROP> 21.29646 -3752.65032 2102.83272 19.53381 2054.88232 AVER INTERN> 670.48245 941.45735 0.00000 384.16664 303.56427 AVER EXTERN> -1855.29988 -3719.28697 0.00000 -2541.50873 0.00000 AVER PRESS> 0.00000 -1369.92155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 582.00000 1.29976 25.36618 25.96410 3.71773 FLUC PROP> 0.21729 0.72816 24.71197 1.17825 784.03622 FLUC INTERN> 18.39643 21.25513 0.00000 13.48011 12.46819 FLUC EXTERN> 21.37611 21.46780 0.00000 11.03885 0.00000 FLUC PRESS> 0.00000 522.69082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.12501594E-03 2.12501594E-03 E AT STEP 0 : -3753.7139 -3753.7139 CORR. COEFFICIENT : 0.84244662 0.84244662 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 291000 582.00000 -3772.90562 2033.25478 -5806.16040 297.99923 DYNA PROP> 21.14226 -3745.93951 2091.13636 26.96611 1875.59897 DYNA INTERN> 649.75377 953.87174 0.00000 380.04728 304.90423 DYNA EXTERN> -1854.65906 -3691.64688 0.00000 -2548.43148 0.00000 DYNA PRESS> 0.00000 -1250.39931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291000 UPDECI: Nonbond update at step 291020 UPDECI: Nonbond update at step 291040 UPDECI: Nonbond update at step 291060 UPDECI: Nonbond update at step 291080 DYNA> 291100 582.20000 -3770.80913 2032.71518 -5803.52431 297.92014 DYNA PROP> 21.33372 -3752.35315 2092.65426 18.45599 1060.66653 DYNA INTERN> 649.92496 944.46884 0.00000 378.11993 327.11990 DYNA EXTERN> -1833.75985 -3712.36091 0.00000 -2557.03718 0.00000 DYNA PRESS> 0.00000 -707.11102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291100 UPDECI: Nonbond update at step 291120 UPDECI: Nonbond update at step 291140 UPDECI: Nonbond update at step 291160 UPDECI: Nonbond update at step 291180 DYNA> 291200 582.40000 -3772.91133 2062.82182 -5835.73315 302.33265 DYNA PROP> 21.23262 -3752.11622 2120.46306 20.79511 1474.48690 DYNA INTERN> 679.08856 920.67625 0.00000 406.45135 286.43398 DYNA EXTERN> -1854.41915 -3727.61835 0.00000 -2546.34579 0.00000 DYNA PRESS> 0.00000 -982.99126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 291200 582.40000 -3772.91133 2062.82182 -5835.73315 302.33265 DYNA PROP> 21.23262 -3754.44616 2120.46306 18.46518 1474.48690 DYNA INTERN> 679.08856 920.67625 0.00000 406.45135 286.43398 DYNA EXTERN> -1854.41915 -3727.61835 0.00000 -2546.34579 0.00000 DYNA PRESS> 0.00000 -982.99126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291200 UPDECI: Nonbond update at step 291220 UPDECI: Nonbond update at step 291240 UPDECI: Nonbond update at step 291260 UPDECI: Nonbond update at step 291280 DYNA> 291300 582.60000 -3772.16691 2039.69330 -5811.86021 298.94287 DYNA PROP> 20.96317 -3751.61345 2096.87467 20.55347 1660.52392 DYNA INTERN> 663.59342 944.86829 0.00000 393.90317 292.71473 DYNA EXTERN> -1846.65408 -3725.23797 0.00000 -2535.04777 0.00000 DYNA PRESS> 0.00000 -1107.01594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291300 UPDECI: Nonbond update at step 291320 UPDECI: Nonbond update at step 291340 UPDECI: Nonbond update at step 291360 UPDECI: Nonbond update at step 291380 DYNA> 291400 582.80000 -3770.09192 2048.68790 -5818.77982 300.26115 DYNA PROP> 21.39287 -3750.49234 2107.32424 19.59958 462.02445 DYNA INTERN> 667.59005 925.92348 0.00000 380.22958 289.17647 DYNA EXTERN> -1837.73136 -3718.94714 0.00000 -2525.02090 0.00000 DYNA PRESS> 0.00000 -308.01630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 291400 582.80000 -3770.09192 2048.68790 -5818.77982 300.26115 DYNA PROP> 21.39287 -3754.13844 2107.32424 15.95348 462.02445 DYNA INTERN> 667.59005 925.92348 0.00000 380.22958 289.17647 DYNA EXTERN> -1837.73136 -3718.94714 0.00000 -2525.02090 0.00000 DYNA PRESS> 0.00000 -308.01630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291400 UPDECI: Nonbond update at step 291420 UPDECI: Nonbond update at step 291440 UPDECI: Nonbond update at step 291460 UPDECI: Nonbond update at step 291480 DYNA> 291500 583.00000 -3771.53816 2021.86431 -5793.40247 296.32981 DYNA PROP> 21.21553 -3751.14982 2080.90885 20.38834 1632.42921 DYNA INTERN> 660.60674 984.17146 0.00000 391.56292 292.98356 DYNA EXTERN> -1874.49559 -3709.69274 0.00000 -2538.53882 0.00000 DYNA PRESS> 0.00000 -1088.28614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291500 UPDECI: Nonbond update at step 291520 UPDECI: Nonbond update at step 291540 UPDECI: Nonbond update at step 291560 UPDECI: Nonbond update at step 291580 DYNA> 291600 583.20000 -3769.55777 2010.29893 -5779.85670 294.63476 DYNA PROP> 21.84237 -3751.99681 2071.78817 17.56096 1973.34158 DYNA INTERN> 698.69184 948.14795 0.00000 371.57646 287.22183 DYNA EXTERN> -1835.18254 -3701.45094 0.00000 -2548.86131 0.00000 DYNA PRESS> 0.00000 -1315.56105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 291600 583.20000 -3769.55777 2010.29893 -5779.85670 294.63476 DYNA PROP> 21.84237 -3750.52138 2071.78817 19.03639 1973.34158 DYNA INTERN> 698.69184 948.14795 0.00000 371.57646 287.22183 DYNA EXTERN> -1835.18254 -3701.45094 0.00000 -2548.86131 0.00000 DYNA PRESS> 0.00000 -1315.56105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291600 UPDECI: Nonbond update at step 291620 UPDECI: Nonbond update at step 291640 UPDECI: Nonbond update at step 291660 UPDECI: Nonbond update at step 291680 DYNA> 291700 583.40000 -3771.61794 2026.16261 -5797.78056 296.95978 DYNA PROP> 21.19665 -3751.65471 2084.88046 19.96324 1723.14108 DYNA INTERN> 672.22132 953.63667 0.00000 414.26629 274.81323 DYNA EXTERN> -1837.06330 -3713.79035 0.00000 -2561.86440 0.00000 DYNA PRESS> 0.00000 -1148.76072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291700 UPDECI: Nonbond update at step 291720 UPDECI: Nonbond update at step 291740 UPDECI: Nonbond update at step 291760 UPDECI: Nonbond update at step 291780 DYNA> 291800 583.60000 -3772.00135 2053.45586 -5825.45721 300.95995 DYNA PROP> 21.15542 -3752.18178 2112.55461 19.81957 2327.39052 DYNA INTERN> 657.15858 941.61083 0.00000 371.50062 311.28338 DYNA EXTERN> -1827.59235 -3722.92673 0.00000 -2556.49153 0.00000 DYNA PRESS> 0.00000 -1551.59368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 291800 583.60000 -3772.00135 2053.45586 -5825.45721 300.95995 DYNA PROP> 21.15542 -3747.87148 2112.55461 24.12987 2327.39052 DYNA INTERN> 657.15858 941.61083 0.00000 371.50062 311.28338 DYNA EXTERN> -1827.59235 -3722.92673 0.00000 -2556.49153 0.00000 DYNA PRESS> 0.00000 -1551.59368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291800 UPDECI: Nonbond update at step 291820 UPDECI: Nonbond update at step 291840 UPDECI: Nonbond update at step 291860 UPDECI: Nonbond update at step 291880 DYNA> 291900 583.80000 -3772.23058 2073.16797 -5845.39855 303.84901 DYNA PROP> 21.21521 -3751.98064 2131.45346 20.24995 2968.34184 DYNA INTERN> 669.80866 932.36857 0.00000 384.45085 273.57458 DYNA EXTERN> -1833.37106 -3722.91808 0.00000 -2549.31208 0.00000 DYNA PRESS> 0.00000 -1978.89456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 291900 UPDECI: Nonbond update at step 291920 UPDECI: Nonbond update at step 291940 UPDECI: Nonbond update at step 291960 UPDECI: Nonbond update at step 291980 DYNA> 292000 584.00000 -3769.78295 2044.26454 -5814.04749 299.61285 DYNA PROP> 21.63466 -3751.34163 2103.75381 18.44132 1548.33140 DYNA INTERN> 700.53691 924.71892 0.00000 361.26936 300.81278 DYNA EXTERN> -1856.44991 -3700.99339 0.00000 -2543.94217 0.00000 DYNA PRESS> 0.00000 -1032.22093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 584.00000 -3771.32806 2039.52591 -5810.85397 298.91834 AVER PROP> 21.31162 -3751.70536 2098.40481 19.62270 2111.58773 AVER INTERN> 672.65311 946.27134 0.00000 385.27063 297.69036 AVER EXTERN> -1852.54118 -3712.32985 0.00000 -2547.86837 0.00000 AVER PRESS> 0.00000 -1407.72516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 584.00000 1.13654 24.03188 24.64320 3.52218 FLUC PROP> 0.20582 0.49820 23.40937 1.10842 848.81282 FLUC INTERN> 18.21278 21.95200 0.00000 14.19144 12.30893 FLUC EXTERN> 19.34214 13.98379 0.00000 10.02038 0.00000 FLUC PRESS> 0.00000 565.87521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.36284886E-04 -1.36284886E-04 E AT STEP 0 : -3751.6371 -3751.6371 CORR. COEFFICIENT : -7.89690381E-02 -7.89690381E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 292000 584.00000 -3769.78295 2044.26454 -5814.04749 299.61285 DYNA PROP> 21.63466 -3748.35421 2103.75381 21.42874 1548.33140 DYNA INTERN> 700.53691 924.71892 0.00000 361.26936 300.81278 DYNA EXTERN> -1856.44991 -3700.99339 0.00000 -2543.94217 0.00000 DYNA PRESS> 0.00000 -1032.22093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292000 UPDECI: Nonbond update at step 292020 UPDECI: Nonbond update at step 292040 UPDECI: Nonbond update at step 292060 UPDECI: Nonbond update at step 292080 DYNA> 292100 584.20000 -3771.62999 2074.11317 -5845.74316 303.98754 DYNA PROP> 21.05802 -3750.18848 2131.01821 21.44151 3447.70705 DYNA INTERN> 647.41815 925.23994 0.00000 393.68040 320.47515 DYNA EXTERN> -1880.12453 -3710.87228 0.00000 -2541.56000 0.00000 DYNA PRESS> 0.00000 -2298.47137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292100 UPDECI: Nonbond update at step 292120 UPDECI: Nonbond update at step 292140 UPDECI: Nonbond update at step 292160 UPDECI: Nonbond update at step 292180 DYNA> 292200 584.40000 -3771.23852 2042.10570 -5813.34422 299.29644 DYNA PROP> 21.14286 -3751.04948 2100.24155 20.18905 3311.83027 DYNA INTERN> 652.61082 941.70237 0.00000 380.55199 305.29534 DYNA EXTERN> -1845.50580 -3695.91791 0.00000 -2552.08103 0.00000 DYNA PRESS> 0.00000 -2207.88684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 292200 584.40000 -3771.23852 2042.10570 -5813.34422 299.29644 DYNA PROP> 21.14286 -3753.80681 2100.24155 17.43171 3311.83027 DYNA INTERN> 652.61082 941.70237 0.00000 380.55199 305.29534 DYNA EXTERN> -1845.50580 -3695.91791 0.00000 -2552.08103 0.00000 DYNA PRESS> 0.00000 -2207.88684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292200 UPDECI: Nonbond update at step 292220 UPDECI: Nonbond update at step 292240 UPDECI: Nonbond update at step 292260 UPDECI: Nonbond update at step 292280 DYNA> 292300 584.60000 -3770.24082 2054.69840 -5824.93922 301.14206 DYNA PROP> 21.42329 -3751.14385 2113.49318 19.09697 548.94990 DYNA INTERN> 651.30722 928.88668 0.00000 384.98344 299.55243 DYNA EXTERN> -1832.06066 -3710.51877 0.00000 -2547.08956 0.00000 DYNA PRESS> 0.00000 -365.96660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292300 UPDECI: Nonbond update at step 292320 UPDECI: Nonbond update at step 292340 UPDECI: Nonbond update at step 292360 UPDECI: Nonbond update at step 292380 DYNA> 292400 584.80000 -3769.85131 2026.20431 -5796.05563 296.96589 DYNA PROP> 21.10621 -3750.53483 2084.63095 19.31648 2068.86784 DYNA INTERN> 678.63834 945.19091 0.00000 369.81938 299.19880 DYNA EXTERN> -1868.96796 -3662.70243 0.00000 -2557.23266 0.00000 DYNA PRESS> 0.00000 -1379.24523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 292400 584.80000 -3769.85131 2026.20431 -5796.05563 296.96589 DYNA PROP> 21.10621 -3754.76837 2084.63095 15.08295 2068.86784 DYNA INTERN> 678.63834 945.19091 0.00000 369.81938 299.19880 DYNA EXTERN> -1868.96796 -3662.70243 0.00000 -2557.23266 0.00000 DYNA PRESS> 0.00000 -1379.24523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292400 UPDECI: Nonbond update at step 292420 UPDECI: Nonbond update at step 292440 UPDECI: Nonbond update at step 292460 UPDECI: Nonbond update at step 292480 DYNA> 292500 585.00000 -3769.82427 2058.15351 -5827.97778 301.64845 DYNA PROP> 21.41396 -3750.06193 2116.39289 19.76234 3325.58771 DYNA INTERN> 715.98617 929.13008 0.00000 363.91071 285.26858 DYNA EXTERN> -1849.12022 -3725.00720 0.00000 -2548.14590 0.00000 DYNA PRESS> 0.00000 -2217.05847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292500 UPDECI: Nonbond update at step 292520 UPDECI: Nonbond update at step 292540 UPDECI: Nonbond update at step 292560 UPDECI: Nonbond update at step 292580 DYNA> 292600 585.20000 -3770.32139 2039.81285 -5810.13423 298.96040 DYNA PROP> 21.12417 -3750.05855 2097.74370 20.26284 2504.93297 DYNA INTERN> 651.35179 978.54891 0.00000 352.05661 291.56045 DYNA EXTERN> -1838.66529 -3691.50811 0.00000 -2553.47858 0.00000 DYNA PRESS> 0.00000 -1669.95532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 292600 585.20000 -3770.32139 2039.81285 -5810.13423 298.96040 DYNA PROP> 21.12417 -3750.39682 2097.74370 19.92456 2504.93297 DYNA INTERN> 651.35179 978.54891 0.00000 352.05661 291.56045 DYNA EXTERN> -1838.66529 -3691.50811 0.00000 -2553.47858 0.00000 DYNA PRESS> 0.00000 -1669.95532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292600 UPDECI: Nonbond update at step 292620 UPDECI: Nonbond update at step 292640 UPDECI: Nonbond update at step 292660 UPDECI: Nonbond update at step 292680 DYNA> 292700 585.40000 -3770.55523 2053.52323 -5824.07846 300.96983 DYNA PROP> 21.30505 -3750.86979 2111.83257 19.68545 2229.16716 DYNA INTERN> 689.31862 909.01843 0.00000 378.19523 298.10705 DYNA EXTERN> -1850.97093 -3694.45873 0.00000 -2553.28814 0.00000 DYNA PRESS> 0.00000 -1486.11144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292700 UPDECI: Nonbond update at step 292720 UPDECI: Nonbond update at step 292740 UPDECI: Nonbond update at step 292760 UPDECI: Nonbond update at step 292780 DYNA> 292800 585.60000 -3770.94994 2054.34607 -5825.29601 301.09042 DYNA PROP> 21.49015 -3751.63178 2113.47277 19.31815 2227.95501 DYNA INTERN> 681.83969 941.30868 0.00000 366.27229 288.75452 DYNA EXTERN> -1840.62606 -3698.59430 0.00000 -2564.25082 0.00000 DYNA PRESS> 0.00000 -1485.30334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 292800 585.60000 -3770.94994 2054.34607 -5825.29601 301.09042 DYNA PROP> 21.49015 -3753.16160 2113.47277 17.78834 2227.95501 DYNA INTERN> 681.83969 941.30868 0.00000 366.27229 288.75452 DYNA EXTERN> -1840.62606 -3698.59430 0.00000 -2564.25082 0.00000 DYNA PRESS> 0.00000 -1485.30334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292800 UPDECI: Nonbond update at step 292820 UPDECI: Nonbond update at step 292840 UPDECI: Nonbond update at step 292860 UPDECI: Nonbond update at step 292880 DYNA> 292900 585.80000 -3773.15814 2048.20491 -5821.36306 300.19036 DYNA PROP> 21.19444 -3751.46693 2105.19102 21.69122 3464.62507 DYNA INTERN> 665.92683 920.16765 0.00000 386.62351 318.54132 DYNA EXTERN> -1847.50850 -3709.62312 0.00000 -2555.49076 0.00000 DYNA PRESS> 0.00000 -2309.75005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 292900 UPDECI: Nonbond update at step 292920 UPDECI: Nonbond update at step 292940 UPDECI: Nonbond update at step 292960 UPDECI: Nonbond update at step 292980 DYNA> 293000 586.00000 -3769.29817 2014.43161 -5783.72977 295.24045 DYNA PROP> 21.38333 -3750.60996 2073.91395 18.68821 1153.56459 DYNA INTERN> 685.02169 954.85436 0.00000 368.48669 306.73732 DYNA EXTERN> -1819.20177 -3735.06488 0.00000 -2544.56318 0.00000 DYNA PRESS> 0.00000 -769.04306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 586.00000 -3770.35290 2037.49094 -5807.84384 298.62009 AVER PROP> 21.33997 -3750.81979 2096.09484 19.53311 2095.14790 AVER INTERN> 674.78235 936.61373 0.00000 374.67227 302.93474 AVER EXTERN> -1844.80811 -3701.03974 0.00000 -2550.99908 0.00000 AVER PRESS> 0.00000 -1396.76526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 586.00000 1.12994 23.34254 24.02122 3.42114 FLUC PROP> 0.19697 0.52656 22.71282 1.07922 814.36710 FLUC INTERN> 17.96445 20.22033 0.00000 12.52671 11.68304 FLUC EXTERN> 22.95342 21.00112 0.00000 7.54572 0.00000 FLUC PRESS> 0.00000 542.91140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.61671143E-04 -4.61671143E-04 E AT STEP 0 : -3750.5887 -3750.5887 CORR. COEFFICIENT : -0.25310258 -0.25310258 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 293000 586.00000 -3769.29817 2014.43161 -5783.72977 295.24045 DYNA PROP> 21.38333 -3751.95926 2073.91395 17.33890 1153.56459 DYNA INTERN> 685.02169 954.85436 0.00000 368.48669 306.73732 DYNA EXTERN> -1819.20177 -3735.06488 0.00000 -2544.56318 0.00000 DYNA PRESS> 0.00000 -769.04306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293000 UPDECI: Nonbond update at step 293020 UPDECI: Nonbond update at step 293040 UPDECI: Nonbond update at step 293060 UPDECI: Nonbond update at step 293080 DYNA> 293100 586.20000 -3770.54654 2057.03736 -5827.58390 301.48487 DYNA PROP> 21.20250 -3750.00653 2115.35070 20.54002 2918.21012 DYNA INTERN> 672.59846 936.76716 0.00000 403.18144 306.52812 DYNA EXTERN> -1851.63138 -3750.08407 0.00000 -2544.94363 0.00000 DYNA PRESS> 0.00000 -1945.47342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293100 UPDECI: Nonbond update at step 293120 UPDECI: Nonbond update at step 293140 UPDECI: Nonbond update at step 293160 UPDECI: Nonbond update at step 293180 DYNA> 293200 586.40000 -3770.15220 2030.23004 -5800.38224 297.55591 DYNA PROP> 21.39118 -3751.00533 2089.50419 19.14687 1569.09122 DYNA INTERN> 678.11574 940.55082 0.00000 397.55320 300.86589 DYNA EXTERN> -1852.42075 -3714.91941 0.00000 -2550.12773 0.00000 DYNA PRESS> 0.00000 -1046.06081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 293200 586.40000 -3770.15220 2030.23004 -5800.38224 297.55591 DYNA PROP> 21.39118 -3748.09531 2089.50419 22.05689 1569.09122 DYNA INTERN> 678.11574 940.55082 0.00000 397.55320 300.86589 DYNA EXTERN> -1852.42075 -3714.91941 0.00000 -2550.12773 0.00000 DYNA PRESS> 0.00000 -1046.06081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293200 UPDECI: Nonbond update at step 293220 UPDECI: Nonbond update at step 293240 UPDECI: Nonbond update at step 293260 UPDECI: Nonbond update at step 293280 DYNA> 293300 586.60000 -3770.88483 2060.10752 -5830.99234 301.93484 DYNA PROP> 21.14399 -3750.46517 2117.85106 20.41966 1457.35142 DYNA INTERN> 651.66160 915.36733 0.00000 387.77375 286.58021 DYNA EXTERN> -1817.74153 -3713.28039 0.00000 -2541.35332 0.00000 DYNA PRESS> 0.00000 -971.56761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293300 UPDECI: Nonbond update at step 293320 UPDECI: Nonbond update at step 293340 UPDECI: Nonbond update at step 293360 UPDECI: Nonbond update at step 293380 DYNA> 293400 586.80000 -3771.24391 2045.54077 -5816.78468 299.79990 DYNA PROP> 21.00469 -3751.21577 2103.48759 20.02814 3042.49850 DYNA INTERN> 634.38619 972.96407 0.00000 369.74668 321.41825 DYNA EXTERN> -1811.90402 -3748.60691 0.00000 -2554.78894 0.00000 DYNA PRESS> 0.00000 -2028.33233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 293400 586.80000 -3771.24391 2045.54077 -5816.78468 299.79990 DYNA PROP> 21.00469 -3755.82477 2103.48759 15.41913 3042.49850 DYNA INTERN> 634.38619 972.96407 0.00000 369.74668 321.41825 DYNA EXTERN> -1811.90402 -3748.60691 0.00000 -2554.78894 0.00000 DYNA PRESS> 0.00000 -2028.33233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293400 UPDECI: Nonbond update at step 293420 UPDECI: Nonbond update at step 293440 UPDECI: Nonbond update at step 293460 UPDECI: Nonbond update at step 293480 DYNA> 293500 587.00000 -3772.02268 2048.37860 -5820.40128 300.21581 DYNA PROP> 21.28517 -3751.58262 2106.54836 20.44007 1670.05681 DYNA INTERN> 640.60170 939.03026 0.00000 362.10872 323.74874 DYNA EXTERN> -1848.09756 -3672.63777 0.00000 -2565.15537 0.00000 DYNA PRESS> 0.00000 -1113.37121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293500 UPDECI: Nonbond update at step 293520 UPDECI: Nonbond update at step 293540 UPDECI: Nonbond update at step 293560 UPDECI: Nonbond update at step 293580 DYNA> 293600 587.20000 -3769.68920 2036.79730 -5806.48650 298.51843 DYNA PROP> 21.58701 -3751.44708 2097.14830 18.24212 1135.26501 DYNA INTERN> 664.30907 935.09648 0.00000 402.35305 290.08010 DYNA EXTERN> -1847.65050 -3696.85211 0.00000 -2553.82260 0.00000 DYNA PRESS> 0.00000 -756.84334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 293600 587.20000 -3769.68920 2036.79730 -5806.48650 298.51843 DYNA PROP> 21.58701 -3750.79504 2097.14830 18.89416 1135.26501 DYNA INTERN> 664.30907 935.09648 0.00000 402.35305 290.08010 DYNA EXTERN> -1847.65050 -3696.85211 0.00000 -2553.82260 0.00000 DYNA PRESS> 0.00000 -756.84334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293600 UPDECI: Nonbond update at step 293620 UPDECI: Nonbond update at step 293640 UPDECI: Nonbond update at step 293660 UPDECI: Nonbond update at step 293680 DYNA> 293700 587.40000 -3771.83229 2054.85574 -5826.68803 301.16512 DYNA PROP> 21.18251 -3751.37781 2113.78945 20.45448 1200.68134 DYNA INTERN> 659.85371 962.65149 0.00000 385.15776 275.69858 DYNA EXTERN> -1824.73052 -3729.99800 0.00000 -2555.32105 0.00000 DYNA PRESS> 0.00000 -800.45423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293700 UPDECI: Nonbond update at step 293720 UPDECI: Nonbond update at step 293740 UPDECI: Nonbond update at step 293760 UPDECI: Nonbond update at step 293780 DYNA> 293800 587.60000 -3770.93494 1979.92367 -5750.85861 290.18288 DYNA PROP> 21.75717 -3752.01100 2040.84038 18.92394 1105.96184 DYNA INTERN> 682.02004 962.13721 0.00000 403.66603 283.75242 DYNA EXTERN> -1829.30934 -3689.12523 0.00000 -2563.99973 0.00000 DYNA PRESS> 0.00000 -737.30790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 293800 587.60000 -3770.93494 1979.92367 -5750.85861 290.18288 DYNA PROP> 21.75717 -3747.69120 2040.84038 23.24374 1105.96184 DYNA INTERN> 682.02004 962.13721 0.00000 403.66603 283.75242 DYNA EXTERN> -1829.30934 -3689.12523 0.00000 -2563.99973 0.00000 DYNA PRESS> 0.00000 -737.30790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293800 UPDECI: Nonbond update at step 293820 UPDECI: Nonbond update at step 293840 UPDECI: Nonbond update at step 293860 UPDECI: Nonbond update at step 293880 DYNA> 293900 587.80000 -3772.80025 2029.83211 -5802.63236 297.49759 DYNA PROP> 21.35187 -3751.84571 2088.76725 20.95454 2225.39290 DYNA INTERN> 665.40578 930.52971 0.00000 400.97580 306.47432 DYNA EXTERN> -1825.23200 -3700.41964 0.00000 -2580.36633 0.00000 DYNA PRESS> 0.00000 -1483.59527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 293900 UPDECI: Nonbond update at step 293920 UPDECI: Nonbond update at step 293940 UPDECI: Nonbond update at step 293960 UPDECI: Nonbond update at step 293980 DYNA> 294000 588.00000 -3771.95650 2081.28548 -5853.24197 305.03873 DYNA PROP> 21.10122 -3751.00672 2140.29827 20.94977 2653.84198 DYNA INTERN> 649.64638 928.60986 0.00000 374.44097 294.78333 DYNA EXTERN> -1839.81817 -3688.07305 0.00000 -2572.83129 0.00000 DYNA PRESS> 0.00000 -1769.22799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 588.00000 -3770.76209 2038.02444 -5808.78652 298.69828 AVER PROP> 21.34721 -3751.06988 2097.09555 19.69221 2127.82703 AVER INTERN> 672.05974 936.29225 0.00000 387.23133 300.77061 AVER EXTERN> -1837.58447 -3709.33553 0.00000 -2558.22045 0.00000 AVER PRESS> 0.00000 -1418.55135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 588.00000 1.28826 24.21660 24.87140 3.54925 FLUC PROP> 0.22514 0.62814 23.53095 1.15452 751.00250 FLUC INTERN> 17.44542 19.90481 0.00000 13.72165 14.00599 FLUC EXTERN> 17.59688 22.01174 0.00000 11.70219 0.00000 FLUC PRESS> 0.00000 500.66833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.86049979E-03 -1.86049979E-03 E AT STEP 0 : -3750.1387 -3750.1387 CORR. COEFFICIENT : -0.85503535 -0.85503535 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 294000 588.00000 -3771.95650 2081.28548 -5853.24197 305.03873 DYNA PROP> 21.10122 -3752.38626 2140.29827 19.57023 2653.84198 DYNA INTERN> 649.64638 928.60986 0.00000 374.44097 294.78333 DYNA EXTERN> -1839.81817 -3688.07305 0.00000 -2572.83129 0.00000 DYNA PRESS> 0.00000 -1769.22799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294000 UPDECI: Nonbond update at step 294020 UPDECI: Nonbond update at step 294040 UPDECI: Nonbond update at step 294060 UPDECI: Nonbond update at step 294080 DYNA> 294100 588.20000 -3770.86766 2032.79553 -5803.66319 297.93192 DYNA PROP> 21.34189 -3749.75490 2091.64121 21.11276 2087.88142 DYNA INTERN> 674.53734 917.82560 0.00000 386.77335 290.00050 DYNA EXTERN> -1832.61222 -3680.47837 0.00000 -2559.70939 0.00000 DYNA PRESS> 0.00000 -1391.92094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294100 UPDECI: Nonbond update at step 294120 UPDECI: Nonbond update at step 294140 UPDECI: Nonbond update at step 294160 UPDECI: Nonbond update at step 294180 DYNA> 294200 588.40000 -3770.47038 2060.99156 -5831.46194 302.06440 DYNA PROP> 21.62566 -3750.67431 2121.05854 19.79607 1293.95013 DYNA INTERN> 682.95846 901.92141 0.00000 382.14167 282.76728 DYNA EXTERN> -1801.06983 -3726.70929 0.00000 -2553.47164 0.00000 DYNA PRESS> 0.00000 -862.63342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 294200 588.40000 -3770.47038 2060.99156 -5831.46194 302.06440 DYNA PROP> 21.62566 -3756.86647 2121.05854 13.60391 1293.95013 DYNA INTERN> 682.95846 901.92141 0.00000 382.14167 282.76728 DYNA EXTERN> -1801.06983 -3726.70929 0.00000 -2553.47164 0.00000 DYNA PRESS> 0.00000 -862.63342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294200 UPDECI: Nonbond update at step 294220 UPDECI: Nonbond update at step 294240 UPDECI: Nonbond update at step 294260 UPDECI: Nonbond update at step 294280 DYNA> 294300 588.60000 -3772.32968 2060.02005 -5832.34974 301.92202 DYNA PROP> 21.07835 -3749.84904 2117.77551 22.48064 1940.50127 DYNA INTERN> 656.64267 934.43217 0.00000 384.94790 305.37362 DYNA EXTERN> -1825.83655 -3740.45940 0.00000 -2547.45015 0.00000 DYNA PRESS> 0.00000 -1293.66752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294300 UPDECI: Nonbond update at step 294320 UPDECI: Nonbond update at step 294340 UPDECI: Nonbond update at step 294360 UPDECI: Nonbond update at step 294380 DYNA> 294400 588.80000 -3770.09764 2031.33882 -5801.43646 297.71842 DYNA PROP> 21.49192 -3749.73673 2090.87056 20.36091 2019.88069 DYNA INTERN> 677.14028 979.30613 0.00000 371.78874 279.57350 DYNA EXTERN> -1840.69059 -3706.47667 0.00000 -2562.07787 0.00000 DYNA PRESS> 0.00000 -1346.58713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 294400 588.80000 -3770.09764 2031.33882 -5801.43646 297.71842 DYNA PROP> 21.49192 -3748.75758 2090.87056 21.34006 2019.88069 DYNA INTERN> 677.14028 979.30613 0.00000 371.78874 279.57350 DYNA EXTERN> -1840.69059 -3706.47667 0.00000 -2562.07787 0.00000 DYNA PRESS> 0.00000 -1346.58713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294400 UPDECI: Nonbond update at step 294420 UPDECI: Nonbond update at step 294440 UPDECI: Nonbond update at step 294460 UPDECI: Nonbond update at step 294480 DYNA> 294500 589.00000 -3767.96635 2006.86322 -5774.82956 294.13121 DYNA PROP> 21.72429 -3749.33041 2068.14032 18.63593 2356.26465 DYNA INTERN> 675.53795 969.79624 0.00000 383.89360 296.64302 DYNA EXTERN> -1820.31482 -3723.80550 0.00000 -2556.58004 0.00000 DYNA PRESS> 0.00000 -1570.84310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294500 UPDECI: Nonbond update at step 294520 UPDECI: Nonbond update at step 294540 UPDECI: Nonbond update at step 294560 UPDECI: Nonbond update at step 294580 DYNA> 294600 589.20000 -3769.51453 2054.80320 -5824.31773 301.15742 DYNA PROP> 21.33436 -3748.73303 2114.01131 20.78150 3474.17724 DYNA INTERN> 702.21393 899.23780 0.00000 399.43636 298.26871 DYNA EXTERN> -1850.66527 -3724.62686 0.00000 -2548.18240 0.00000 DYNA PRESS> 0.00000 -2316.11816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 294600 589.20000 -3769.51453 2054.80320 -5824.31773 301.15742 DYNA PROP> 21.33436 -3756.46986 2114.01131 13.04467 3474.17724 DYNA INTERN> 702.21393 899.23780 0.00000 399.43636 298.26871 DYNA EXTERN> -1850.66527 -3724.62686 0.00000 -2548.18240 0.00000 DYNA PRESS> 0.00000 -2316.11816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294600 UPDECI: Nonbond update at step 294620 UPDECI: Nonbond update at step 294640 UPDECI: Nonbond update at step 294660 UPDECI: Nonbond update at step 294680 DYNA> 294700 589.40000 -3766.16695 2028.41175 -5794.57870 297.28942 DYNA PROP> 21.68636 -3747.93409 2089.46907 18.23287 2298.16897 DYNA INTERN> 704.86825 982.49420 0.00000 355.59370 276.25932 DYNA EXTERN> -1861.44881 -3709.48928 0.00000 -2542.85608 0.00000 DYNA PRESS> 0.00000 -1532.11264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294700 UPDECI: Nonbond update at step 294720 UPDECI: Nonbond update at step 294740 UPDECI: Nonbond update at step 294760 UPDECI: Nonbond update at step 294780 DYNA> 294800 589.60000 -3768.06417 2065.35496 -5833.41913 302.70392 DYNA PROP> 21.62615 -3748.38444 2125.05742 19.67973 2738.76184 DYNA INTERN> 678.65553 950.47267 0.00000 358.10638 285.39300 DYNA EXTERN> -1838.58380 -3731.20554 0.00000 -2536.25738 0.00000 DYNA PRESS> 0.00000 -1825.84122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 294800 589.60000 -3768.06417 2065.35496 -5833.41913 302.70392 DYNA PROP> 21.62615 -3751.16443 2125.05742 16.89973 2738.76184 DYNA INTERN> 678.65553 950.47267 0.00000 358.10638 285.39300 DYNA EXTERN> -1838.58380 -3731.20554 0.00000 -2536.25738 0.00000 DYNA PRESS> 0.00000 -1825.84122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294800 UPDECI: Nonbond update at step 294820 UPDECI: Nonbond update at step 294840 UPDECI: Nonbond update at step 294860 UPDECI: Nonbond update at step 294880 DYNA> 294900 589.80000 -3768.43370 2021.99214 -5790.42584 296.34855 DYNA PROP> 21.28088 -3748.01908 2080.76884 20.41462 2131.19635 DYNA INTERN> 680.73452 945.31633 0.00000 398.53802 293.94055 DYNA EXTERN> -1861.24566 -3710.76991 0.00000 -2536.93968 0.00000 DYNA PRESS> 0.00000 -1420.79757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 294900 UPDECI: Nonbond update at step 294920 UPDECI: Nonbond update at step 294940 UPDECI: Nonbond update at step 294960 UPDECI: Nonbond update at step 294980 DYNA> 295000 590.00000 -3767.49245 2036.10586 -5803.59831 298.41709 DYNA PROP> 21.44992 -3748.16972 2096.07700 19.32273 1337.86447 DYNA INTERN> 689.87917 933.15337 0.00000 373.22519 299.26786 DYNA EXTERN> -1862.80993 -3690.64224 0.00000 -2545.67174 0.00000 DYNA PRESS> 0.00000 -891.90965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 590.00000 -3768.98250 2045.17642 -5814.15892 299.74649 AVER PROP> 21.47461 -3749.03468 2105.02276 19.94783 2084.30754 AVER INTERN> 675.44576 941.11944 0.00000 381.32747 297.00721 AVER EXTERN> -1841.94122 -3718.08451 0.00000 -2549.03307 0.00000 AVER PRESS> 0.00000 -1389.53836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 590.00000 1.51694 25.05815 25.74106 3.67259 FLUC PROP> 0.24593 0.90685 24.39232 1.30623 760.69389 FLUC INTERN> 18.06799 21.30514 0.00000 14.22256 11.94852 FLUC EXTERN> 21.02119 19.71958 0.00000 11.16605 0.00000 FLUC PRESS> 0.00000 507.12926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.88785994E-03 2.88785994E-03 E AT STEP 0 : -3750.4800 -3750.4800 CORR. COEFFICIENT : 0.91928152 0.91928152 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 295000 590.00000 -3767.49245 2036.10586 -5803.59831 298.41709 DYNA PROP> 21.44992 -3745.03890 2096.07700 22.45355 1337.86447 DYNA INTERN> 689.87917 933.15337 0.00000 373.22519 299.26786 DYNA EXTERN> -1862.80993 -3690.64224 0.00000 -2545.67174 0.00000 DYNA PRESS> 0.00000 -891.90965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295000 UPDECI: Nonbond update at step 295020 UPDECI: Nonbond update at step 295040 UPDECI: Nonbond update at step 295060 UPDECI: Nonbond update at step 295080 DYNA> 295100 590.20000 -3767.81184 2047.39768 -5815.20952 300.07205 DYNA PROP> 21.21163 -3748.09840 2106.55416 19.71344 2230.04796 DYNA INTERN> 675.63491 929.05896 0.00000 385.38120 300.72490 DYNA EXTERN> -1859.09377 -3696.00120 0.00000 -2550.91452 0.00000 DYNA PRESS> 0.00000 -1486.69864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295100 UPDECI: Nonbond update at step 295120 UPDECI: Nonbond update at step 295140 UPDECI: Nonbond update at step 295160 UPDECI: Nonbond update at step 295180 DYNA> 295200 590.40000 -3769.27310 2034.09156 -5803.36466 298.12187 DYNA PROP> 21.10583 -3749.22543 2093.34684 20.04767 3054.39929 DYNA INTERN> 640.77776 963.27830 0.00000 367.95618 322.58467 DYNA EXTERN> -1849.40071 -3684.92443 0.00000 -2563.63643 0.00000 DYNA PRESS> 0.00000 -2036.26619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 295200 590.40000 -3769.27310 2034.09156 -5803.36466 298.12187 DYNA PROP> 21.10583 -3749.18019 2093.34684 20.09292 3054.39929 DYNA INTERN> 640.77776 963.27830 0.00000 367.95618 322.58467 DYNA EXTERN> -1849.40071 -3684.92443 0.00000 -2563.63643 0.00000 DYNA PRESS> 0.00000 -2036.26619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295200 UPDECI: Nonbond update at step 295220 UPDECI: Nonbond update at step 295240 UPDECI: Nonbond update at step 295260 UPDECI: Nonbond update at step 295280 DYNA> 295300 590.60000 -3766.94587 2038.86643 -5805.81230 298.82169 DYNA PROP> 21.48363 -3748.69634 2098.92286 18.24953 1897.04173 DYNA INTERN> 684.67369 942.41382 0.00000 379.59458 298.89482 DYNA EXTERN> -1879.75857 -3693.25507 0.00000 -2538.37557 0.00000 DYNA PRESS> 0.00000 -1264.69449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295300 UPDECI: Nonbond update at step 295320 UPDECI: Nonbond update at step 295340 UPDECI: Nonbond update at step 295360 UPDECI: Nonbond update at step 295380 DYNA> 295400 590.80000 -3766.97484 2042.56830 -5809.54313 299.36424 DYNA PROP> 21.34459 -3747.44411 2101.89959 19.53072 2292.26686 DYNA INTERN> 662.58711 954.95119 0.00000 366.07305 312.76463 DYNA EXTERN> -1847.50111 -3717.64598 0.00000 -2540.77202 0.00000 DYNA PRESS> 0.00000 -1528.17791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 295400 590.80000 -3766.97484 2042.56830 -5809.54313 299.36424 DYNA PROP> 21.34459 -3747.33493 2101.89959 19.63991 2292.26686 DYNA INTERN> 662.58711 954.95119 0.00000 366.07305 312.76463 DYNA EXTERN> -1847.50111 -3717.64598 0.00000 -2540.77202 0.00000 DYNA PRESS> 0.00000 -1528.17791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295400 UPDECI: Nonbond update at step 295420 UPDECI: Nonbond update at step 295440 UPDECI: Nonbond update at step 295460 UPDECI: Nonbond update at step 295480 DYNA> 295500 591.00000 -3766.62286 2069.39584 -5836.01870 303.29616 DYNA PROP> 21.27554 -3747.43941 2128.98108 19.18345 794.09683 DYNA INTERN> 648.60181 964.32748 0.00000 368.99190 293.06804 DYNA EXTERN> -1838.84388 -3737.11921 0.00000 -2535.04486 0.00000 DYNA PRESS> 0.00000 -529.39789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295500 UPDECI: Nonbond update at step 295520 UPDECI: Nonbond update at step 295540 UPDECI: Nonbond update at step 295560 UPDECI: Nonbond update at step 295580 DYNA> 295600 591.20000 -3766.32533 2020.33837 -5786.66370 296.10616 DYNA PROP> 21.62227 -3747.61049 2080.38542 18.71484 1981.02552 DYNA INTERN> 678.81536 946.35175 0.00000 376.76160 305.53037 DYNA EXTERN> -1836.65094 -3713.65106 0.00000 -2543.82077 0.00000 DYNA PRESS> 0.00000 -1320.68368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 295600 591.20000 -3766.32533 2020.33837 -5786.66370 296.10616 DYNA PROP> 21.62227 -3745.11148 2080.38542 21.21385 1981.02552 DYNA INTERN> 678.81536 946.35175 0.00000 376.76160 305.53037 DYNA EXTERN> -1836.65094 -3713.65106 0.00000 -2543.82077 0.00000 DYNA PRESS> 0.00000 -1320.68368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295600 UPDECI: Nonbond update at step 295620 UPDECI: Nonbond update at step 295640 UPDECI: Nonbond update at step 295660 UPDECI: Nonbond update at step 295680 DYNA> 295700 591.40000 -3768.03637 2067.43583 -5835.47219 303.00889 DYNA PROP> 21.02595 -3747.37867 2126.05947 20.65770 2244.22197 DYNA INTERN> 660.28657 953.21138 0.00000 361.60236 283.83257 DYNA EXTERN> -1835.16574 -3709.94458 0.00000 -2549.29476 0.00000 DYNA PRESS> 0.00000 -1496.14798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295700 UPDECI: Nonbond update at step 295720 UPDECI: Nonbond update at step 295740 UPDECI: Nonbond update at step 295760 UPDECI: Nonbond update at step 295780 DYNA> 295800 591.60000 -3768.56887 2072.61792 -5841.18679 303.76839 DYNA PROP> 21.23582 -3748.53694 2131.60433 20.03194 1227.42190 DYNA INTERN> 636.46992 971.62796 0.00000 382.75868 284.58300 DYNA EXTERN> -1845.51822 -3717.46087 0.00000 -2553.64725 0.00000 DYNA PRESS> 0.00000 -818.28127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 295800 591.60000 -3768.56887 2072.61792 -5841.18679 303.76839 DYNA PROP> 21.23582 -3750.95366 2131.60433 17.61521 1227.42190 DYNA INTERN> 636.46992 971.62796 0.00000 382.75868 284.58300 DYNA EXTERN> -1845.51822 -3717.46087 0.00000 -2553.64725 0.00000 DYNA PRESS> 0.00000 -818.28127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295800 UPDECI: Nonbond update at step 295820 UPDECI: Nonbond update at step 295840 UPDECI: Nonbond update at step 295860 UPDECI: Nonbond update at step 295880 DYNA> 295900 591.80000 -3767.62896 2038.31801 -5805.94698 298.74131 DYNA PROP> 21.23946 -3747.44459 2097.07764 20.18438 2450.61083 DYNA INTERN> 658.79691 953.08635 0.00000 406.18442 307.78394 DYNA EXTERN> -1847.67947 -3738.49879 0.00000 -2545.62034 0.00000 DYNA PRESS> 0.00000 -1633.74055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 295900 UPDECI: Nonbond update at step 295920 UPDECI: Nonbond update at step 295940 UPDECI: Nonbond update at step 295960 UPDECI: Nonbond update at step 295980 DYNA> 296000 592.00000 -3766.93779 2065.61024 -5832.54803 302.74133 DYNA PROP> 21.12563 -3746.82994 2124.70345 20.10785 2238.66228 DYNA INTERN> 657.66046 957.78842 0.00000 402.86638 278.28670 DYNA EXTERN> -1864.23923 -3724.95132 0.00000 -2539.95944 0.00000 DYNA PRESS> 0.00000 -1492.44152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 592.00000 -3767.67814 2044.86012 -5812.53826 299.70014 AVER PROP> 21.35012 -3747.93329 2104.09583 19.74485 2100.72683 AVER INTERN> 672.37411 943.03374 0.00000 379.93958 298.56667 AVER EXTERN> -1850.36079 -3708.51508 0.00000 -2547.57649 0.00000 AVER PRESS> 0.00000 -1400.48456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 592.00000 1.19015 23.48682 24.00001 3.44229 FLUC PROP> 0.20886 0.64252 22.89643 1.10415 745.93233 FLUC INTERN> 17.94371 18.85335 0.00000 12.14897 12.00362 FLUC EXTERN> 16.55628 17.86004 0.00000 8.12545 0.00000 FLUC PRESS> 0.00000 497.28822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08309981E-03 1.08309981E-03 E AT STEP 0 : -3748.4754 -3748.4754 CORR. COEFFICIENT : 0.48662310 0.48662310 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 296000 592.00000 -3766.93779 2065.61024 -5832.54803 302.74133 DYNA PROP> 21.12563 -3746.26958 2124.70345 20.66821 2238.66228 DYNA INTERN> 657.66046 957.78842 0.00000 402.86638 278.28670 DYNA EXTERN> -1864.23923 -3724.95132 0.00000 -2539.95944 0.00000 DYNA PRESS> 0.00000 -1492.44152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296000 UPDECI: Nonbond update at step 296020 UPDECI: Nonbond update at step 296040 UPDECI: Nonbond update at step 296060 UPDECI: Nonbond update at step 296080 DYNA> 296100 592.20000 -3765.11827 2000.58634 -5765.70460 293.21125 DYNA PROP> 21.85610 -3747.69722 2062.18728 17.42104 2234.67280 DYNA INTERN> 704.36253 980.15204 0.00000 398.73902 292.83033 DYNA EXTERN> -1887.03028 -3703.64109 0.00000 -2551.11715 0.00000 DYNA PRESS> 0.00000 -1489.78187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296100 UPDECI: Nonbond update at step 296120 UPDECI: Nonbond update at step 296140 UPDECI: Nonbond update at step 296160 UPDECI: Nonbond update at step 296180 DYNA> 296200 592.40000 -3767.01281 2032.12240 -5799.13521 297.83326 DYNA PROP> 21.38778 -3747.50389 2091.81208 19.50891 836.57168 DYNA INTERN> 654.11350 971.47097 0.00000 395.14182 288.22170 DYNA EXTERN> -1864.77366 -3703.14624 0.00000 -2540.16331 0.00000 DYNA PRESS> 0.00000 -557.71445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 296200 592.40000 -3767.01281 2032.12240 -5799.13521 297.83326 DYNA PROP> 21.38778 -3735.69119 2091.81208 31.32161 836.57168 DYNA INTERN> 654.11350 971.47097 0.00000 395.14182 288.22170 DYNA EXTERN> -1864.77366 -3703.14624 0.00000 -2540.16331 0.00000 DYNA PRESS> 0.00000 -557.71445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296200 UPDECI: Nonbond update at step 296220 UPDECI: Nonbond update at step 296240 UPDECI: Nonbond update at step 296260 UPDECI: Nonbond update at step 296280 DYNA> 296300 592.60000 -3766.14618 2055.19422 -5821.34039 301.21473 DYNA PROP> 21.33374 -3747.09849 2114.86294 19.04769 2884.77549 DYNA INTERN> 672.33702 982.33132 0.00000 386.39865 288.03333 DYNA EXTERN> -1888.27144 -3719.22811 0.00000 -2542.94117 0.00000 DYNA PRESS> 0.00000 -1923.18366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296300 UPDECI: Nonbond update at step 296320 UPDECI: Nonbond update at step 296340 UPDECI: Nonbond update at step 296360 UPDECI: Nonbond update at step 296380 DYNA> 296400 592.80000 -3765.59270 2027.57709 -5793.16978 297.16709 DYNA PROP> 21.45795 -3747.42748 2087.84679 18.16522 1706.69800 DYNA INTERN> 691.04377 960.45843 0.00000 383.47994 319.86387 DYNA EXTERN> -1873.48992 -3740.29985 0.00000 -2534.22602 0.00000 DYNA PRESS> 0.00000 -1137.79866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 296400 592.80000 -3765.59270 2027.57709 -5793.16978 297.16709 DYNA PROP> 21.45795 -3760.18083 2087.84679 5.41186 1706.69800 DYNA INTERN> 691.04377 960.45843 0.00000 383.47994 319.86387 DYNA EXTERN> -1873.48992 -3740.29985 0.00000 -2534.22602 0.00000 DYNA PRESS> 0.00000 -1137.79866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296400 UPDECI: Nonbond update at step 296420 UPDECI: Nonbond update at step 296440 UPDECI: Nonbond update at step 296460 UPDECI: Nonbond update at step 296480 DYNA> 296500 593.00000 -3766.62219 2032.60805 -5799.23023 297.90444 DYNA PROP> 21.38014 -3747.38892 2092.31101 19.23326 1239.40965 DYNA INTERN> 664.97282 952.79661 0.00000 385.84539 305.13678 DYNA EXTERN> -1843.33391 -3727.69879 0.00000 -2536.94913 0.00000 DYNA PRESS> 0.00000 -826.27310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296500 UPDECI: Nonbond update at step 296520 UPDECI: Nonbond update at step 296540 UPDECI: Nonbond update at step 296560 UPDECI: Nonbond update at step 296580 DYNA> 296600 593.20000 -3768.90581 2066.04173 -5834.94753 302.80457 DYNA PROP> 21.21628 -3748.19716 2124.20388 20.70864 3271.54278 DYNA INTERN> 675.21895 927.86851 0.00000 416.60432 288.03672 DYNA EXTERN> -1862.61700 -3713.65976 0.00000 -2566.39929 0.00000 DYNA PRESS> 0.00000 -2181.02852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 296600 593.20000 -3768.90581 2066.04173 -5834.94753 302.80457 DYNA PROP> 21.21628 -3755.09485 2124.20388 13.81095 3271.54278 DYNA INTERN> 675.21895 927.86851 0.00000 416.60432 288.03672 DYNA EXTERN> -1862.61700 -3713.65976 0.00000 -2566.39929 0.00000 DYNA PRESS> 0.00000 -2181.02852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296600 UPDECI: Nonbond update at step 296620 UPDECI: Nonbond update at step 296640 UPDECI: Nonbond update at step 296660 UPDECI: Nonbond update at step 296680 DYNA> 296700 593.40000 -3766.55483 2074.97631 -5841.53114 304.11405 DYNA PROP> 21.46456 -3747.39454 2135.02467 19.16029 1173.42990 DYNA INTERN> 651.21452 955.07859 0.00000 371.27280 281.91128 DYNA EXTERN> -1824.66768 -3708.16717 0.00000 -2568.17349 0.00000 DYNA PRESS> 0.00000 -782.28660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296700 UPDECI: Nonbond update at step 296720 UPDECI: Nonbond update at step 296740 UPDECI: Nonbond update at step 296760 UPDECI: Nonbond update at step 296780 DYNA> 296800 593.60000 -3767.48185 2070.06326 -5837.54510 303.39398 DYNA PROP> 21.32233 -3747.02618 2128.56174 20.45566 2588.99394 DYNA INTERN> 667.48736 934.26456 0.00000 390.22947 310.25116 DYNA EXTERN> -1863.88568 -3725.07768 0.00000 -2550.81428 0.00000 DYNA PRESS> 0.00000 -1725.99596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 296800 593.60000 -3767.48185 2070.06326 -5837.54510 303.39398 DYNA PROP> 21.32233 -3749.81532 2128.56174 17.66653 2588.99394 DYNA INTERN> 667.48736 934.26456 0.00000 390.22947 310.25116 DYNA EXTERN> -1863.88568 -3725.07768 0.00000 -2550.81428 0.00000 DYNA PRESS> 0.00000 -1725.99596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296800 UPDECI: Nonbond update at step 296820 UPDECI: Nonbond update at step 296840 UPDECI: Nonbond update at step 296860 UPDECI: Nonbond update at step 296880 DYNA> 296900 593.80000 -3765.10276 1982.69762 -5747.80038 290.58944 DYNA PROP> 21.73159 -3747.09168 2043.77638 18.01108 2640.03808 DYNA INTERN> 692.77451 953.01646 0.00000 366.34349 313.26450 DYNA EXTERN> -1844.40759 -3664.35638 0.00000 -2564.43537 0.00000 DYNA PRESS> 0.00000 -1760.02539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 296900 UPDECI: Nonbond update at step 296920 UPDECI: Nonbond update at step 296940 UPDECI: Nonbond update at step 296960 UPDECI: Nonbond update at step 296980 DYNA> 297000 594.00000 -3765.10711 2017.55120 -5782.65831 295.69767 DYNA PROP> 21.62978 -3746.90846 2078.11257 18.19865 1402.12004 DYNA INTERN> 677.82225 946.69267 0.00000 416.69381 304.19418 DYNA EXTERN> -1854.86115 -3711.65239 0.00000 -2561.54770 0.00000 DYNA PRESS> 0.00000 -934.74669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 594.00000 -3767.00478 2042.42401 -5809.42879 299.34309 AVER PROP> 21.34440 -3747.25652 2101.68402 19.74826 2112.97340 AVER INTERN> 673.32466 946.52067 0.00000 389.93528 297.71898 AVER EXTERN> -1854.24143 -3712.48533 0.00000 -2550.20162 0.00000 AVER PRESS> 0.00000 -1408.64894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 594.00000 1.31770 24.83711 25.72441 3.64019 FLUC PROP> 0.25535 0.37552 24.01264 1.38847 713.57147 FLUC INTERN> 18.37658 21.67860 0.00000 15.70173 11.65235 FLUC EXTERN> 19.01230 19.90183 0.00000 12.36833 0.00000 FLUC PRESS> 0.00000 475.71432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.17505316E-04 3.17505316E-04 E AT STEP 0 : -3747.4154 -3747.4154 CORR. COEFFICIENT : 0.24407620 0.24407620 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 297000 594.00000 -3765.10711 2017.55120 -5782.65831 295.69767 DYNA PROP> 21.62978 -3755.89300 2078.11257 9.21410 1402.12004 DYNA INTERN> 677.82225 946.69267 0.00000 416.69381 304.19418 DYNA EXTERN> -1854.86115 -3711.65239 0.00000 -2561.54770 0.00000 DYNA PRESS> 0.00000 -934.74669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297000 UPDECI: Nonbond update at step 297020 UPDECI: Nonbond update at step 297040 UPDECI: Nonbond update at step 297060 UPDECI: Nonbond update at step 297080 DYNA> 297100 594.20000 -3767.13965 2075.41744 -5842.55709 304.17870 DYNA PROP> 21.36101 -3746.55017 2133.98086 20.58948 2175.38122 DYNA INTERN> 671.41741 906.34346 0.00000 394.55740 306.39091 DYNA EXTERN> -1845.42224 -3724.67860 0.00000 -2551.16544 0.00000 DYNA PRESS> 0.00000 -1450.25415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297100 UPDECI: Nonbond update at step 297120 UPDECI: Nonbond update at step 297140 UPDECI: Nonbond update at step 297160 UPDECI: Nonbond update at step 297180 DYNA> 297200 594.40000 -3766.14124 2040.19441 -5806.33565 299.01632 DYNA PROP> 21.60452 -3747.15538 2099.80272 18.98586 1249.80133 DYNA INTERN> 680.61138 933.69387 0.00000 388.81714 284.39933 DYNA EXTERN> -1824.88787 -3715.23872 0.00000 -2553.73079 0.00000 DYNA PRESS> 0.00000 -833.20089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 297200 594.40000 -3766.14124 2040.19441 -5806.33565 299.01632 DYNA PROP> 21.60452 -3745.88009 2099.80272 20.26116 1249.80133 DYNA INTERN> 680.61138 933.69387 0.00000 388.81714 284.39933 DYNA EXTERN> -1824.88787 -3715.23872 0.00000 -2553.73079 0.00000 DYNA PRESS> 0.00000 -833.20089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297200 UPDECI: Nonbond update at step 297220 UPDECI: Nonbond update at step 297240 UPDECI: Nonbond update at step 297260 UPDECI: Nonbond update at step 297280 DYNA> 297300 594.60000 -3767.01255 2014.24500 -5781.25755 295.21310 DYNA PROP> 21.53669 -3747.60184 2073.81333 19.41071 2044.29660 DYNA INTERN> 681.25463 929.28560 0.00000 388.48317 323.68839 DYNA EXTERN> -1860.27732 -3672.61579 0.00000 -2571.07623 0.00000 DYNA PRESS> 0.00000 -1362.86440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297300 UPDECI: Nonbond update at step 297320 UPDECI: Nonbond update at step 297340 UPDECI: Nonbond update at step 297360 UPDECI: Nonbond update at step 297380 DYNA> 297400 594.80000 -3769.34600 2068.96019 -5838.30619 303.23231 DYNA PROP> 21.40754 -3748.61738 2127.30972 20.72861 2757.76752 DYNA INTERN> 691.68459 898.35173 0.00000 415.85486 289.23842 DYNA EXTERN> -1854.28510 -3696.09430 0.00000 -2583.05638 0.00000 DYNA PRESS> 0.00000 -1838.51168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 297400 594.80000 -3769.34600 2068.96019 -5838.30619 303.23231 DYNA PROP> 21.40754 -3745.03700 2127.30972 24.30900 2757.76752 DYNA INTERN> 691.68459 898.35173 0.00000 415.85486 289.23842 DYNA EXTERN> -1854.28510 -3696.09430 0.00000 -2583.05638 0.00000 DYNA PRESS> 0.00000 -1838.51168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297400 UPDECI: Nonbond update at step 297420 UPDECI: Nonbond update at step 297440 UPDECI: Nonbond update at step 297460 UPDECI: Nonbond update at step 297480 DYNA> 297500 595.00000 -3767.91557 2023.17973 -5791.09530 296.52260 DYNA PROP> 21.44881 -3748.29929 2083.10937 19.61628 1731.60949 DYNA INTERN> 676.44400 946.93682 0.00000 383.67817 289.42845 DYNA EXTERN> -1827.67105 -3699.14728 0.00000 -2560.76442 0.00000 DYNA PRESS> 0.00000 -1154.40633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297500 UPDECI: Nonbond update at step 297520 UPDECI: Nonbond update at step 297540 UPDECI: Nonbond update at step 297560 UPDECI: Nonbond update at step 297580 DYNA> 297600 595.20000 -3767.52825 2033.58084 -5801.10909 298.04702 DYNA PROP> 21.83430 -3749.22806 2094.68108 18.30019 2949.91805 DYNA INTERN> 700.98369 934.16289 0.00000 397.45706 289.65966 DYNA EXTERN> -1845.24926 -3707.95478 0.00000 -2570.16834 0.00000 DYNA PRESS> 0.00000 -1966.61203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 297600 595.20000 -3767.52825 2033.58084 -5801.10909 298.04702 DYNA PROP> 21.83430 -3755.51163 2094.68108 12.01662 2949.91805 DYNA INTERN> 700.98369 934.16289 0.00000 397.45706 289.65966 DYNA EXTERN> -1845.24926 -3707.95478 0.00000 -2570.16834 0.00000 DYNA PRESS> 0.00000 -1966.61203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297600 UPDECI: Nonbond update at step 297620 UPDECI: Nonbond update at step 297640 UPDECI: Nonbond update at step 297660 UPDECI: Nonbond update at step 297680 DYNA> 297700 595.40000 -3767.72190 2061.07226 -5828.79417 302.07623 DYNA PROP> 21.48553 -3748.88908 2121.46563 18.83282 834.53864 DYNA INTERN> 662.34418 939.17904 0.00000 373.04662 283.90013 DYNA EXTERN> -1818.02161 -3699.29407 0.00000 -2569.94844 0.00000 DYNA PRESS> 0.00000 -556.35909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297700 UPDECI: Nonbond update at step 297720 UPDECI: Nonbond update at step 297740 UPDECI: Nonbond update at step 297760 UPDECI: Nonbond update at step 297780 DYNA> 297800 595.60000 -3765.30623 1958.80287 -5724.10910 287.08736 DYNA PROP> 21.79531 -3747.73496 2020.62457 17.57127 1648.32945 DYNA INTERN> 688.65250 938.45169 0.00000 398.69810 308.80156 DYNA EXTERN> -1828.30318 -3655.13270 0.00000 -2575.27707 0.00000 DYNA PRESS> 0.00000 -1098.88630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 297800 595.60000 -3765.30623 1958.80287 -5724.10910 287.08736 DYNA PROP> 21.79531 -3743.06092 2020.62457 22.24530 1648.32945 DYNA INTERN> 688.65250 938.45169 0.00000 398.69810 308.80156 DYNA EXTERN> -1828.30318 -3655.13270 0.00000 -2575.27707 0.00000 DYNA PRESS> 0.00000 -1098.88630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297800 UPDECI: Nonbond update at step 297820 UPDECI: Nonbond update at step 297840 UPDECI: Nonbond update at step 297860 UPDECI: Nonbond update at step 297880 DYNA> 297900 595.80000 -3767.00084 2023.84084 -5790.84169 296.61950 DYNA PROP> 21.55214 -3747.58528 2083.63372 19.41556 2419.09754 DYNA INTERN> 685.50794 937.70638 0.00000 388.56702 303.79108 DYNA EXTERN> -1835.14497 -3701.05095 0.00000 -2570.21819 0.00000 DYNA PRESS> 0.00000 -1612.73169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 297900 UPDECI: Nonbond update at step 297920 UPDECI: Nonbond update at step 297940 UPDECI: Nonbond update at step 297960 UPDECI: Nonbond update at step 297980 DYNA> 298000 596.00000 -3768.51091 2054.54799 -5823.05890 301.12002 DYNA PROP> 21.20803 -3747.11369 2112.61709 21.39722 3021.88171 DYNA INTERN> 662.12033 957.87695 0.00000 390.46014 281.06993 DYNA EXTERN> -1835.40179 -3718.01433 0.00000 -2561.17012 0.00000 DYNA PRESS> 0.00000 -2014.58781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 596.00000 -3767.59826 2035.81073 -5803.40899 298.37384 AVER PROP> 21.43538 -3747.78840 2095.21752 19.80986 2112.61278 AVER INTERN> 676.50172 937.70758 0.00000 390.48976 297.67221 AVER EXTERN> -1836.25350 -3703.10662 0.00000 -2566.42015 0.00000 AVER PRESS> 0.00000 -1408.40852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 596.00000 1.23060 24.61860 25.26511 3.60817 FLUC PROP> 0.22113 0.64775 23.96833 1.11754 761.01890 FLUC INTERN> 17.48322 18.31903 0.00000 12.49295 11.91310 FLUC EXTERN> 17.18264 18.23113 0.00000 9.10244 0.00000 FLUC PRESS> 0.00000 507.34594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.02690832E-03 -1.02690832E-03 E AT STEP 0 : -3747.2744 -3747.2744 CORR. COEFFICIENT : -0.45764846 -0.45764846 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 298000 596.00000 -3768.51091 2054.54799 -5823.05890 301.12002 DYNA PROP> 21.20803 -3743.23519 2112.61709 25.27572 3021.88171 DYNA INTERN> 662.12033 957.87695 0.00000 390.46014 281.06993 DYNA EXTERN> -1835.40179 -3718.01433 0.00000 -2561.17012 0.00000 DYNA PRESS> 0.00000 -2014.58781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298000 UPDECI: Nonbond update at step 298020 UPDECI: Nonbond update at step 298040 UPDECI: Nonbond update at step 298060 UPDECI: Nonbond update at step 298080 DYNA> 298100 596.20000 -3766.71293 2042.72321 -5809.43614 299.38695 DYNA PROP> 21.52004 -3747.52503 2102.34084 19.18790 2309.36930 DYNA INTERN> 675.06552 921.32564 0.00000 382.29005 306.22821 DYNA EXTERN> -1834.59545 -3707.39861 0.00000 -2552.35149 0.00000 DYNA PRESS> 0.00000 -1539.57953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298100 UPDECI: Nonbond update at step 298120 UPDECI: Nonbond update at step 298140 UPDECI: Nonbond update at step 298160 UPDECI: Nonbond update at step 298180 DYNA> 298200 596.40000 -3768.23856 2032.13219 -5800.37075 297.83470 DYNA PROP> 21.22189 -3747.82692 2090.87851 20.41164 1693.93646 DYNA INTERN> 680.53650 956.76343 0.00000 365.93185 288.72773 DYNA EXTERN> -1832.61276 -3703.88147 0.00000 -2555.83603 0.00000 DYNA PRESS> 0.00000 -1129.29097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 298200 596.40000 -3768.23856 2032.13219 -5800.37075 297.83470 DYNA PROP> 21.22189 -3745.33742 2090.87851 22.90114 1693.93646 DYNA INTERN> 680.53650 956.76343 0.00000 365.93185 288.72773 DYNA EXTERN> -1832.61276 -3703.88147 0.00000 -2555.83603 0.00000 DYNA PRESS> 0.00000 -1129.29097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298200 UPDECI: Nonbond update at step 298220 UPDECI: Nonbond update at step 298240 UPDECI: Nonbond update at step 298260 UPDECI: Nonbond update at step 298280 DYNA> 298300 596.60000 -3767.82859 2050.09155 -5817.92014 300.46687 DYNA PROP> 21.23383 -3747.72252 2108.74438 20.10607 1993.82055 DYNA INTERN> 667.04186 941.45568 0.00000 381.58329 292.99441 DYNA EXTERN> -1811.42329 -3725.37647 0.00000 -2564.19560 0.00000 DYNA PRESS> 0.00000 -1329.21370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298300 UPDECI: Nonbond update at step 298320 UPDECI: Nonbond update at step 298340 UPDECI: Nonbond update at step 298360 UPDECI: Nonbond update at step 298380 DYNA> 298400 596.80000 -3767.39185 2034.83971 -5802.23156 298.23152 DYNA PROP> 21.10649 -3746.76680 2092.85778 20.62505 1757.60620 DYNA INTERN> 673.88968 907.64610 0.00000 403.97808 301.12661 DYNA EXTERN> -1810.13354 -3720.58347 0.00000 -2558.15503 0.00000 DYNA PRESS> 0.00000 -1171.73747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 298400 596.80000 -3767.39185 2034.83971 -5802.23156 298.23152 DYNA PROP> 21.10649 -3745.67663 2092.85778 21.71522 1757.60620 DYNA INTERN> 673.88968 907.64610 0.00000 403.97808 301.12661 DYNA EXTERN> -1810.13354 -3720.58347 0.00000 -2558.15503 0.00000 DYNA PRESS> 0.00000 -1171.73747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298400 UPDECI: Nonbond update at step 298420 UPDECI: Nonbond update at step 298440 UPDECI: Nonbond update at step 298460 UPDECI: Nonbond update at step 298480 DYNA> 298500 597.00000 -3765.20827 2016.47123 -5781.67950 295.53939 DYNA PROP> 21.25283 -3746.79896 2075.74944 18.40931 1671.30052 DYNA INTERN> 699.29437 926.23568 0.00000 384.15712 316.67776 DYNA EXTERN> -1861.28230 -3682.90203 0.00000 -2563.86010 0.00000 DYNA PRESS> 0.00000 -1114.20035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298500 UPDECI: Nonbond update at step 298520 UPDECI: Nonbond update at step 298540 UPDECI: Nonbond update at step 298560 UPDECI: Nonbond update at step 298580 DYNA> 298600 597.20000 -3766.40740 2049.23358 -5815.64098 300.34112 DYNA PROP> 21.09754 -3745.81376 2107.23227 20.59365 3818.25940 DYNA INTERN> 687.58799 917.93503 0.00000 378.14743 308.81765 DYNA EXTERN> -1846.51706 -3698.69120 0.00000 -2562.92083 0.00000 DYNA PRESS> 0.00000 -2545.50627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 298600 597.20000 -3766.40740 2049.23358 -5815.64098 300.34112 DYNA PROP> 21.09754 -3752.73713 2107.23227 13.67027 3818.25940 DYNA INTERN> 687.58799 917.93503 0.00000 378.14743 308.81765 DYNA EXTERN> -1846.51706 -3698.69120 0.00000 -2562.92083 0.00000 DYNA PRESS> 0.00000 -2545.50627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298600 UPDECI: Nonbond update at step 298620 UPDECI: Nonbond update at step 298640 UPDECI: Nonbond update at step 298660 UPDECI: Nonbond update at step 298680 DYNA> 298700 597.40000 -3763.44826 2003.58766 -5767.03592 293.65114 DYNA PROP> 21.58528 -3745.24099 2063.32034 18.20727 667.26006 DYNA INTERN> 699.47892 951.33062 0.00000 375.36094 315.61786 DYNA EXTERN> -1824.74538 -3729.63169 0.00000 -2554.44719 0.00000 DYNA PRESS> 0.00000 -444.84004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298700 UPDECI: Nonbond update at step 298720 UPDECI: Nonbond update at step 298740 UPDECI: Nonbond update at step 298760 UPDECI: Nonbond update at step 298780 DYNA> 298800 597.60000 -3766.27973 2061.92523 -5828.20496 302.20124 DYNA PROP> 21.10455 -3745.80177 2119.42643 20.47796 3245.99372 DYNA INTERN> 666.68158 945.21637 0.00000 392.08589 300.13129 DYNA EXTERN> -1880.00400 -3683.42643 0.00000 -2568.88965 0.00000 DYNA PRESS> 0.00000 -2163.99582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 298800 597.60000 -3766.27973 2061.92523 -5828.20496 302.20124 DYNA PROP> 21.10455 -3755.06631 2119.42643 11.21342 3245.99372 DYNA INTERN> 666.68158 945.21637 0.00000 392.08589 300.13129 DYNA EXTERN> -1880.00400 -3683.42643 0.00000 -2568.88965 0.00000 DYNA PRESS> 0.00000 -2163.99582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298800 UPDECI: Nonbond update at step 298820 UPDECI: Nonbond update at step 298840 UPDECI: Nonbond update at step 298860 UPDECI: Nonbond update at step 298880 DYNA> 298900 597.80000 -3765.97339 2068.64027 -5834.61366 303.18542 DYNA PROP> 21.35168 -3746.10049 2127.26472 19.87290 2324.85736 DYNA INTERN> 675.91268 936.08848 0.00000 377.80391 303.67478 DYNA EXTERN> -1851.80981 -3741.76044 0.00000 -2534.52326 0.00000 DYNA PRESS> 0.00000 -1549.90491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 298900 UPDECI: Nonbond update at step 298920 UPDECI: Nonbond update at step 298940 UPDECI: Nonbond update at step 298960 UPDECI: Nonbond update at step 298980 DYNA> 299000 598.00000 -3765.69592 2023.44799 -5789.14392 296.56192 DYNA PROP> 21.39870 -3745.96952 2082.16007 19.72641 2245.93733 DYNA INTERN> 689.68890 957.19373 0.00000 403.61003 296.73607 DYNA EXTERN> -1855.61777 -3736.08425 0.00000 -2544.67062 0.00000 DYNA PRESS> 0.00000 -1497.29156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 598.00000 -3766.19934 2038.19124 -5804.39058 298.72273 AVER PROP> 21.34814 -3746.60133 2097.00142 19.59802 2086.85017 AVER INTERN> 671.49805 940.96198 0.00000 386.58529 299.54064 AVER EXTERN> -1833.17729 -3713.83713 0.00000 -2555.96214 0.00000 AVER PRESS> 0.00000 -1391.23345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 598.00000 1.33663 23.10265 23.57726 3.38599 FLUC PROP> 0.20165 0.86231 22.47096 1.08109 766.50151 FLUC INTERN> 17.54841 22.22837 0.00000 12.88692 12.42253 FLUC EXTERN> 22.02112 18.58373 0.00000 8.20435 0.00000 FLUC PRESS> 0.00000 511.00100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.33361972E-03 2.33361972E-03 E AT STEP 0 : -3747.7693 -3747.7693 CORR. COEFFICIENT : 0.78122487 0.78122487 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 299000 598.00000 -3765.69592 2023.44799 -5789.14392 296.56192 DYNA PROP> 21.39870 -3752.88081 2082.16007 12.81512 2245.93733 DYNA INTERN> 689.68890 957.19373 0.00000 403.61003 296.73607 DYNA EXTERN> -1855.61777 -3736.08425 0.00000 -2544.67062 0.00000 DYNA PRESS> 0.00000 -1497.29156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299000 UPDECI: Nonbond update at step 299020 UPDECI: Nonbond update at step 299040 UPDECI: Nonbond update at step 299060 UPDECI: Nonbond update at step 299080 DYNA> 299100 598.20000 -3765.46837 2010.58146 -5776.04983 294.67616 DYNA PROP> 21.47670 -3745.93955 2070.03893 19.52882 1523.42948 DYNA INTERN> 689.94837 944.88946 0.00000 384.57243 278.29119 DYNA EXTERN> -1808.15539 -3715.17654 0.00000 -2550.41933 0.00000 DYNA PRESS> 0.00000 -1015.61965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299100 UPDECI: Nonbond update at step 299120 UPDECI: Nonbond update at step 299140 UPDECI: Nonbond update at step 299160 UPDECI: Nonbond update at step 299180 DYNA> 299200 598.40000 -3765.69122 2051.33340 -5817.02463 300.64888 DYNA PROP> 21.23847 -3745.37307 2109.79238 20.31815 2154.04403 DYNA INTERN> 662.80603 959.75294 0.00000 356.34949 295.04135 DYNA EXTERN> -1835.75645 -3718.34489 0.00000 -2536.87309 0.00000 DYNA PRESS> 0.00000 -1436.02935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 299200 598.40000 -3765.69122 2051.33340 -5817.02463 300.64888 DYNA PROP> 21.23847 -3740.10729 2109.79238 25.58393 2154.04403 DYNA INTERN> 662.80603 959.75294 0.00000 356.34949 295.04135 DYNA EXTERN> -1835.75645 -3718.34489 0.00000 -2536.87309 0.00000 DYNA PRESS> 0.00000 -1436.02935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299200 UPDECI: Nonbond update at step 299220 UPDECI: Nonbond update at step 299240 UPDECI: Nonbond update at step 299260 UPDECI: Nonbond update at step 299280 DYNA> 299300 598.60000 -3767.39463 2064.18358 -5831.57822 302.53224 DYNA PROP> 21.21376 -3745.94533 2121.69170 21.44931 673.51699 DYNA INTERN> 662.18978 938.98692 0.00000 374.39844 283.09485 DYNA EXTERN> -1832.81042 -3711.33698 0.00000 -2546.10081 0.00000 DYNA PRESS> 0.00000 -449.01133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299300 UPDECI: Nonbond update at step 299320 UPDECI: Nonbond update at step 299340 UPDECI: Nonbond update at step 299360 UPDECI: Nonbond update at step 299380 DYNA> 299400 598.80000 -3767.09914 2068.29738 -5835.39653 303.13516 DYNA PROP> 21.14564 -3746.45756 2126.44324 20.64159 5349.88259 DYNA INTERN> 674.14812 934.59680 0.00000 372.61165 276.30251 DYNA EXTERN> -1839.75799 -3689.13283 0.00000 -2564.16480 0.00000 DYNA PRESS> 0.00000 -3566.58839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 299400 598.80000 -3767.09914 2068.29738 -5835.39653 303.13516 DYNA PROP> 21.14564 -3741.24246 2126.44324 25.85669 5349.88259 DYNA INTERN> 674.14812 934.59680 0.00000 372.61165 276.30251 DYNA EXTERN> -1839.75799 -3689.13283 0.00000 -2564.16480 0.00000 DYNA PRESS> 0.00000 -3566.58839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299400 UPDECI: Nonbond update at step 299420 UPDECI: Nonbond update at step 299440 UPDECI: Nonbond update at step 299460 UPDECI: Nonbond update at step 299480 DYNA> 299500 599.00000 -3767.09452 2031.01198 -5798.10650 297.67052 DYNA PROP> 21.15233 -3746.46628 2089.68826 20.62824 1329.09415 DYNA INTERN> 632.52585 975.33500 0.00000 397.40814 288.42786 DYNA EXTERN> -1820.79149 -3715.63202 0.00000 -2555.37984 0.00000 DYNA PRESS> 0.00000 -886.06276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299500 UPDECI: Nonbond update at step 299520 UPDECI: Nonbond update at step 299540 UPDECI: Nonbond update at step 299560 UPDECI: Nonbond update at step 299580 DYNA> 299600 599.20000 -3766.09237 2031.99569 -5798.08807 297.81469 DYNA PROP> 21.17474 -3745.36380 2090.20895 20.72857 2277.56477 DYNA INTERN> 680.09545 934.73147 0.00000 381.25324 306.37071 DYNA EXTERN> -1853.00506 -3707.27674 0.00000 -2540.25713 0.00000 DYNA PRESS> 0.00000 -1518.37651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 299600 599.20000 -3766.09237 2031.99569 -5798.08807 297.81469 DYNA PROP> 21.17474 -3746.03574 2090.20895 20.05664 2277.56477 DYNA INTERN> 680.09545 934.73147 0.00000 381.25324 306.37071 DYNA EXTERN> -1853.00506 -3707.27674 0.00000 -2540.25713 0.00000 DYNA PRESS> 0.00000 -1518.37651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299600 UPDECI: Nonbond update at step 299620 UPDECI: Nonbond update at step 299640 UPDECI: Nonbond update at step 299660 UPDECI: Nonbond update at step 299680 DYNA> 299700 599.40000 -3764.68466 2052.06489 -5816.74956 300.75609 DYNA PROP> 21.20483 -3744.13577 2110.16459 20.54889 1389.79351 DYNA INTERN> 674.16858 920.97835 0.00000 390.18182 307.83439 DYNA EXTERN> -1818.21316 -3772.69516 0.00000 -2519.00437 0.00000 DYNA PRESS> 0.00000 -926.52900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299700 UPDECI: Nonbond update at step 299720 UPDECI: Nonbond update at step 299740 UPDECI: Nonbond update at step 299760 UPDECI: Nonbond update at step 299780 DYNA> 299800 599.60000 -3760.32238 2034.83823 -5795.16061 298.23130 DYNA PROP> 21.68081 -3742.95031 2095.00069 17.37207 2618.83370 DYNA INTERN> 686.22598 956.87774 0.00000 397.96458 294.91241 DYNA EXTERN> -1870.15037 -3738.30766 0.00000 -2522.68329 0.00000 DYNA PRESS> 0.00000 -1745.88913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 299800 599.60000 -3760.32238 2034.83823 -5795.16061 298.23130 DYNA PROP> 21.68081 -3739.59688 2095.00069 20.72550 2618.83370 DYNA INTERN> 686.22598 956.87774 0.00000 397.96458 294.91241 DYNA EXTERN> -1870.15037 -3738.30766 0.00000 -2522.68329 0.00000 DYNA PRESS> 0.00000 -1745.88913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299800 UPDECI: Nonbond update at step 299820 UPDECI: Nonbond update at step 299840 UPDECI: Nonbond update at step 299860 UPDECI: Nonbond update at step 299880 DYNA> 299900 599.80000 -3761.58370 2050.52813 -5812.11183 300.53086 DYNA PROP> 21.40396 -3742.39041 2109.30760 19.19329 2315.97620 DYNA INTERN> 669.78670 939.57217 0.00000 378.88166 309.12999 DYNA EXTERN> -1884.74842 -3689.45239 0.00000 -2535.28154 0.00000 DYNA PRESS> 0.00000 -1543.98414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 299900 UPDECI: Nonbond update at step 299920 UPDECI: Nonbond update at step 299940 UPDECI: Nonbond update at step 299960 UPDECI: Nonbond update at step 299980 DYNA> 300000 600.00000 -3763.87294 2027.47740 -5791.35034 297.15248 DYNA PROP> 21.24376 -3742.99516 2085.18466 20.87778 2121.18465 DYNA INTERN> 671.51045 916.46291 0.00000 373.87960 329.27166 DYNA EXTERN> -1850.67593 -3682.12387 0.00000 -2549.67515 0.00000 DYNA PRESS> 0.00000 -1414.12310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 600.00000 -3764.56730 2040.00420 -5804.57150 298.98844 AVER PROP> 21.34627 -3744.91913 2098.94343 19.64817 2007.21633 AVER INTERN> 672.51163 938.53961 0.00000 388.06030 298.40144 AVER EXTERN> -1844.54788 -3716.12622 0.00000 -2541.41039 0.00000 AVER PRESS> 0.00000 -1338.14422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 600.00000 1.94656 23.92472 24.48184 3.50647 FLUC PROP> 0.23694 1.50898 23.20527 1.24100 729.36175 FLUC INTERN> 17.62434 19.89476 0.00000 14.24853 12.59024 FLUC EXTERN> 17.93127 22.59513 0.00000 13.02888 0.00000 FLUC PRESS> 0.00000 486.24117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.22238671E-03 4.22238671E-03 E AT STEP 0 : -3747.0324 -3747.0324 CORR. COEFFICIENT : 0.80776366 0.80776366 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 300000 600.00000 -3763.87294 2027.47740 -5791.35034 297.15248 DYNA PROP> 21.24376 -3745.30204 2085.18466 18.57090 2121.18465 DYNA INTERN> 671.51045 916.46291 0.00000 373.87960 329.27166 DYNA EXTERN> -1850.67593 -3682.12387 0.00000 -2549.67515 0.00000 DYNA PRESS> 0.00000 -1414.12310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300000 UPDECI: Nonbond update at step 300020 UPDECI: Nonbond update at step 300040 UPDECI: Nonbond update at step 300060 UPDECI: Nonbond update at step 300080 DYNA> 300100 600.20000 -3764.00559 2037.99689 -5802.00248 298.69424 DYNA PROP> 21.38185 -3744.91365 2096.60270 19.09194 1765.80780 DYNA INTERN> 657.96874 948.93769 0.00000 392.25113 313.85636 DYNA EXTERN> -1858.06419 -3694.31905 0.00000 -2562.63316 0.00000 DYNA PRESS> 0.00000 -1177.20520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300100 UPDECI: Nonbond update at step 300120 UPDECI: Nonbond update at step 300140 UPDECI: Nonbond update at step 300160 UPDECI: Nonbond update at step 300180 DYNA> 300200 600.40000 -3764.24428 2031.24007 -5795.48435 297.70395 DYNA PROP> 21.54877 -3746.03615 2090.92721 18.20813 2696.05144 DYNA INTERN> 703.61364 947.23242 0.00000 367.38159 276.13174 DYNA EXTERN> -1854.69163 -3648.05513 0.00000 -2587.09698 0.00000 DYNA PRESS> 0.00000 -1797.36763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 300200 600.40000 -3764.24428 2031.24007 -5795.48435 297.70395 DYNA PROP> 21.54877 -3749.13450 2090.92721 15.10978 2696.05144 DYNA INTERN> 703.61364 947.23242 0.00000 367.38159 276.13174 DYNA EXTERN> -1854.69163 -3648.05513 0.00000 -2587.09698 0.00000 DYNA PRESS> 0.00000 -1797.36763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300200 UPDECI: Nonbond update at step 300220 UPDECI: Nonbond update at step 300240 UPDECI: Nonbond update at step 300260 UPDECI: Nonbond update at step 300280 DYNA> 300300 600.60000 -3765.33799 2045.84449 -5811.18248 299.84441 DYNA PROP> 21.39181 -3745.67120 2104.24882 19.66679 3266.22412 DYNA INTERN> 674.82963 929.09489 0.00000 386.12634 293.20523 DYNA EXTERN> -1840.67629 -3674.46282 0.00000 -2579.29947 0.00000 DYNA PRESS> 0.00000 -2177.48275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300300 UPDECI: Nonbond update at step 300320 UPDECI: Nonbond update at step 300340 UPDECI: Nonbond update at step 300360 UPDECI: Nonbond update at step 300380 DYNA> 300400 600.80000 -3765.37785 2055.96670 -5821.34455 301.32795 DYNA PROP> 21.16497 -3744.97587 2114.05274 20.40198 1485.36650 DYNA INTERN> 636.75173 951.45486 0.00000 383.79883 298.33377 DYNA EXTERN> -1848.65234 -3676.95833 0.00000 -2566.07308 0.00000 DYNA PRESS> 0.00000 -990.24433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 300400 600.80000 -3765.37785 2055.96670 -5821.34455 301.32795 DYNA PROP> 21.16497 -3742.82824 2114.05274 22.54962 1485.36650 DYNA INTERN> 636.75173 951.45486 0.00000 383.79883 298.33377 DYNA EXTERN> -1848.65234 -3676.95833 0.00000 -2566.07308 0.00000 DYNA PRESS> 0.00000 -990.24433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300400 UPDECI: Nonbond update at step 300420 UPDECI: Nonbond update at step 300440 UPDECI: Nonbond update at step 300460 UPDECI: Nonbond update at step 300480 DYNA> 300500 601.00000 -3763.40893 2066.63220 -5830.04114 302.89111 DYNA PROP> 21.46729 -3744.51578 2125.33573 18.89316 3395.47527 DYNA INTERN> 680.33712 944.34984 0.00000 372.25779 300.68530 DYNA EXTERN> -1860.54990 -3718.36665 0.00000 -2548.75464 0.00000 DYNA PRESS> 0.00000 -2263.65018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300500 UPDECI: Nonbond update at step 300520 UPDECI: Nonbond update at step 300540 UPDECI: Nonbond update at step 300560 UPDECI: Nonbond update at step 300580 DYNA> 300600 601.20000 -3762.39751 2004.18839 -5766.58590 293.73918 DYNA PROP> 21.42723 -3743.87108 2063.65433 18.52643 3754.30091 DYNA INTERN> 691.73536 951.09245 0.00000 372.72209 309.33498 DYNA EXTERN> -1872.41682 -3687.01741 0.00000 -2532.03654 0.00000 DYNA PRESS> 0.00000 -2502.86727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 300600 601.20000 -3762.39751 2004.18839 -5766.58590 293.73918 DYNA PROP> 21.42723 -3741.64770 2063.65433 20.74981 3754.30091 DYNA INTERN> 691.73536 951.09245 0.00000 372.72209 309.33498 DYNA EXTERN> -1872.41682 -3687.01741 0.00000 -2532.03654 0.00000 DYNA PRESS> 0.00000 -2502.86727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300600 UPDECI: Nonbond update at step 300620 UPDECI: Nonbond update at step 300640 UPDECI: Nonbond update at step 300660 UPDECI: Nonbond update at step 300680 DYNA> 300700 601.40000 -3762.59857 2045.83413 -5808.43270 299.84289 DYNA PROP> 21.29489 -3743.09501 2104.02651 19.50356 1718.99942 DYNA INTERN> 677.88996 924.64162 0.00000 394.39165 300.16506 DYNA EXTERN> -1860.67584 -3720.22856 0.00000 -2524.61658 0.00000 DYNA PRESS> 0.00000 -1145.99961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300700 UPDECI: Nonbond update at step 300720 UPDECI: Nonbond update at step 300740 UPDECI: Nonbond update at step 300760 UPDECI: Nonbond update at step 300780 DYNA> 300800 601.60000 -3762.65743 2051.52870 -5814.18614 300.67750 DYNA PROP> 21.21022 -3742.77228 2108.91342 19.88515 2472.36892 DYNA INTERN> 684.58208 947.13018 0.00000 343.38733 308.39697 DYNA EXTERN> -1878.87058 -3680.50321 0.00000 -2538.30890 0.00000 DYNA PRESS> 0.00000 -1648.24595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 300800 601.60000 -3762.65743 2051.52870 -5814.18614 300.67750 DYNA PROP> 21.21022 -3736.67830 2108.91342 25.97913 2472.36892 DYNA INTERN> 684.58208 947.13018 0.00000 343.38733 308.39697 DYNA EXTERN> -1878.87058 -3680.50321 0.00000 -2538.30890 0.00000 DYNA PRESS> 0.00000 -1648.24595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300800 UPDECI: Nonbond update at step 300820 UPDECI: Nonbond update at step 300840 UPDECI: Nonbond update at step 300860 UPDECI: Nonbond update at step 300880 DYNA> 300900 601.80000 -3762.57583 2065.73223 -5828.30806 302.75921 DYNA PROP> 21.06305 -3742.46421 2123.60294 20.11162 2269.51371 DYNA INTERN> 662.29074 959.25665 0.00000 374.16839 297.49949 DYNA EXTERN> -1883.20546 -3690.21891 0.00000 -2548.09896 0.00000 DYNA PRESS> 0.00000 -1513.00914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300900 UPDECI: Nonbond update at step 300920 UPDECI: Nonbond update at step 300940 UPDECI: Nonbond update at step 300960 UPDECI: Nonbond update at step 300980 DYNA> 301000 602.00000 -3761.49106 2024.42162 -5785.91268 296.70462 DYNA PROP> 21.33007 -3742.69279 2083.21012 18.79827 653.44111 DYNA INTERN> 660.41322 965.66315 0.00000 395.38894 315.34964 DYNA EXTERN> -1835.42801 -3744.87930 0.00000 -2542.42032 0.00000 DYNA PRESS> 0.00000 -435.62741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 602.00000 -3763.59444 2040.56183 -5804.15627 299.07017 AVER PROP> 21.32101 -3744.12220 2098.97785 19.47224 2177.89040 AVER INTERN> 673.22266 936.19309 0.00000 381.40808 296.91030 AVER EXTERN> -1848.99371 -3690.81489 0.00000 -2552.08180 0.00000 AVER PRESS> 0.00000 -1451.92693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 602.00000 1.53213 24.12063 24.66652 3.53518 FLUC PROP> 0.21064 1.09093 23.44581 1.13295 804.80527 FLUC INTERN> 18.31634 20.36467 0.00000 11.96628 13.36346 FLUC EXTERN> 19.87705 23.22708 0.00000 19.32408 0.00000 FLUC PRESS> 0.00000 536.53685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.84671057E-03 2.84671057E-03 E AT STEP 0 : -3745.5470 -3745.5470 CORR. COEFFICIENT : 0.75327744 0.75327744 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 301000 602.00000 -3761.49106 2024.42162 -5785.91268 296.70462 DYNA PROP> 21.33007 -3738.37999 2083.21012 23.11106 653.44111 DYNA INTERN> 660.41322 965.66315 0.00000 395.38894 315.34964 DYNA EXTERN> -1835.42801 -3744.87930 0.00000 -2542.42032 0.00000 DYNA PRESS> 0.00000 -435.62741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301000 UPDECI: Nonbond update at step 301020 UPDECI: Nonbond update at step 301040 UPDECI: Nonbond update at step 301060 UPDECI: Nonbond update at step 301080 DYNA> 301100 602.20000 -3761.42281 2048.65986 -5810.08266 300.25704 DYNA PROP> 21.53192 -3743.01843 2107.93167 18.40437 2324.13549 DYNA INTERN> 677.08340 927.73580 0.00000 402.57661 298.47724 DYNA EXTERN> -1842.31410 -3730.47450 0.00000 -2543.16712 0.00000 DYNA PRESS> 0.00000 -1549.42366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301100 UPDECI: Nonbond update at step 301120 UPDECI: Nonbond update at step 301140 UPDECI: Nonbond update at step 301160 UPDECI: Nonbond update at step 301180 DYNA> 301200 602.40000 -3761.59959 2022.21124 -5783.81083 296.38066 DYNA PROP> 21.38159 -3742.41584 2080.69107 19.18375 2601.11954 DYNA INTERN> 674.04413 966.64411 0.00000 375.68817 318.48282 DYNA EXTERN> -1859.25145 -3722.22163 0.00000 -2537.19699 0.00000 DYNA PRESS> 0.00000 -1734.07969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 301200 602.40000 -3761.59959 2022.21124 -5783.81083 296.38066 DYNA PROP> 21.38159 -3736.37785 2080.69107 25.22174 2601.11954 DYNA INTERN> 674.04413 966.64411 0.00000 375.68817 318.48282 DYNA EXTERN> -1859.25145 -3722.22163 0.00000 -2537.19699 0.00000 DYNA PRESS> 0.00000 -1734.07969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301200 UPDECI: Nonbond update at step 301220 UPDECI: Nonbond update at step 301240 UPDECI: Nonbond update at step 301260 UPDECI: Nonbond update at step 301280 DYNA> 301300 602.60000 -3763.09582 2072.57233 -5835.66815 303.76171 DYNA PROP> 21.13393 -3742.44560 2130.12069 20.65022 1291.96017 DYNA INTERN> 643.65433 934.29681 0.00000 380.32858 301.28681 DYNA EXTERN> -1851.75256 -3710.42819 0.00000 -2533.05392 0.00000 DYNA PRESS> 0.00000 -861.30678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301300 UPDECI: Nonbond update at step 301320 UPDECI: Nonbond update at step 301340 UPDECI: Nonbond update at step 301360 UPDECI: Nonbond update at step 301380 DYNA> 301400 602.80000 -3762.38472 2051.17068 -5813.55539 300.62503 DYNA PROP> 21.20487 -3741.78043 2108.65443 20.60429 1577.32006 DYNA INTERN> 691.08545 928.81131 0.00000 379.77603 300.78856 DYNA EXTERN> -1837.96875 -3744.91778 0.00000 -2531.13020 0.00000 DYNA PRESS> 0.00000 -1051.54671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 301400 602.80000 -3762.38472 2051.17068 -5813.55539 300.62503 DYNA PROP> 21.20487 -3744.75799 2108.65443 17.62672 1577.32006 DYNA INTERN> 691.08545 928.81131 0.00000 379.77603 300.78856 DYNA EXTERN> -1837.96875 -3744.91778 0.00000 -2531.13020 0.00000 DYNA PRESS> 0.00000 -1051.54671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301400 UPDECI: Nonbond update at step 301420 UPDECI: Nonbond update at step 301440 UPDECI: Nonbond update at step 301460 UPDECI: Nonbond update at step 301480 DYNA> 301500 603.00000 -3761.64654 2044.01080 -5805.65735 299.57566 DYNA PROP> 21.23416 -3742.18363 2101.98099 19.46291 3226.35286 DYNA INTERN> 651.72547 995.64252 0.00000 358.69993 320.18000 DYNA EXTERN> -1912.89737 -3692.60573 0.00000 -2526.40216 0.00000 DYNA PRESS> 0.00000 -2150.90191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301500 UPDECI: Nonbond update at step 301520 UPDECI: Nonbond update at step 301540 UPDECI: Nonbond update at step 301560 UPDECI: Nonbond update at step 301580 DYNA> 301600 603.20000 -3761.66249 2052.22514 -5813.88764 300.77957 DYNA PROP> 21.45726 -3741.98551 2110.41300 19.67699 3163.08072 DYNA INTERN> 684.67127 936.87111 0.00000 374.02788 307.37758 DYNA EXTERN> -1866.01246 -3728.37001 0.00000 -2522.45301 0.00000 DYNA PRESS> 0.00000 -2108.72048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 301600 603.20000 -3761.66249 2052.22514 -5813.88764 300.77957 DYNA PROP> 21.45726 -3741.16362 2110.41300 20.49887 3163.08072 DYNA INTERN> 684.67127 936.87111 0.00000 374.02788 307.37758 DYNA EXTERN> -1866.01246 -3728.37001 0.00000 -2522.45301 0.00000 DYNA PRESS> 0.00000 -2108.72048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301600 UPDECI: Nonbond update at step 301620 UPDECI: Nonbond update at step 301640 UPDECI: Nonbond update at step 301660 UPDECI: Nonbond update at step 301680 DYNA> 301700 603.40000 -3762.16286 2038.23006 -5800.39292 298.72842 DYNA PROP> 21.15836 -3741.85737 2095.72804 20.30549 2906.32655 DYNA INTERN> 675.36108 909.92283 0.00000 403.77290 311.70140 DYNA EXTERN> -1858.00529 -3715.34859 0.00000 -2527.79725 0.00000 DYNA PRESS> 0.00000 -1937.55104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301700 UPDECI: Nonbond update at step 301720 UPDECI: Nonbond update at step 301740 UPDECI: Nonbond update at step 301760 UPDECI: Nonbond update at step 301780 DYNA> 301800 603.60000 -3760.23965 2008.55564 -5768.79529 294.37926 DYNA PROP> 21.38761 -3742.56688 2068.20922 17.67277 2272.51094 DYNA INTERN> 652.99071 977.70147 0.00000 393.54785 305.62912 DYNA EXTERN> -1868.75060 -3695.73022 0.00000 -2534.18363 0.00000 DYNA PRESS> 0.00000 -1515.00729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 301800 603.60000 -3760.23965 2008.55564 -5768.79529 294.37926 DYNA PROP> 21.38761 -3744.69461 2068.20922 15.54504 2272.51094 DYNA INTERN> 652.99071 977.70147 0.00000 393.54785 305.62912 DYNA EXTERN> -1868.75060 -3695.73022 0.00000 -2534.18363 0.00000 DYNA PRESS> 0.00000 -1515.00729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301800 UPDECI: Nonbond update at step 301820 UPDECI: Nonbond update at step 301840 UPDECI: Nonbond update at step 301860 UPDECI: Nonbond update at step 301880 DYNA> 301900 603.80000 -3763.17501 2082.56833 -5845.74334 305.22675 DYNA PROP> 21.12761 -3742.71920 2139.70461 20.45581 1688.10519 DYNA INTERN> 651.82834 974.05579 0.00000 382.62423 288.88780 DYNA EXTERN> -1887.29583 -3725.45193 0.00000 -2530.39174 0.00000 DYNA PRESS> 0.00000 -1125.40346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 301900 UPDECI: Nonbond update at step 301920 UPDECI: Nonbond update at step 301940 UPDECI: Nonbond update at step 301960 UPDECI: Nonbond update at step 301980 DYNA> 302000 604.00000 -3763.47572 2068.97099 -5832.44671 303.23389 DYNA PROP> 21.19448 -3743.99096 2127.10410 19.48475 2610.05150 DYNA INTERN> 669.25478 912.03649 0.00000 398.83930 296.25308 DYNA EXTERN> -1839.44111 -3724.87244 0.00000 -2544.51681 0.00000 DYNA PRESS> 0.00000 -1740.03433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 604.00000 -3761.78528 2041.82922 -5803.61451 299.25592 AVER PROP> 21.23958 -3742.37062 2100.07576 19.41466 2026.49786 AVER INTERN> 672.32631 944.50308 0.00000 382.37045 303.11257 AVER EXTERN> -1858.29666 -3715.49798 0.00000 -2532.13227 0.00000 AVER PRESS> 0.00000 -1350.99858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 604.00000 1.16431 24.89290 25.57231 3.64837 FLUC PROP> 0.21156 0.50787 24.25698 1.14248 677.36786 FLUC INTERN> 18.67757 20.56560 0.00000 14.02117 12.25239 FLUC EXTERN> 18.51884 17.35427 0.00000 7.56263 0.00000 FLUC PRESS> 0.00000 451.57857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.35332884E-05 -6.35332884E-05 E AT STEP 0 : -3742.3388 -3742.3388 CORR. COEFFICIENT : -3.61122927E-02 -3.61122927E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 302000 604.00000 -3763.47572 2068.97099 -5832.44671 303.23389 DYNA PROP> 21.19448 -3745.78163 2127.10410 17.69409 2610.05150 DYNA INTERN> 669.25478 912.03649 0.00000 398.83930 296.25308 DYNA EXTERN> -1839.44111 -3724.87244 0.00000 -2544.51681 0.00000 DYNA PRESS> 0.00000 -1740.03433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302000 UPDECI: Nonbond update at step 302020 UPDECI: Nonbond update at step 302040 UPDECI: Nonbond update at step 302060 UPDECI: Nonbond update at step 302080 DYNA> 302100 604.20000 -3763.84986 2066.02858 -5829.87844 302.80264 DYNA PROP> 20.94567 -3744.05824 2123.80982 19.79162 2572.90402 DYNA INTERN> 658.36093 951.36653 0.00000 391.14581 281.07119 DYNA EXTERN> -1843.02731 -3702.32886 0.00000 -2566.46674 0.00000 DYNA PRESS> 0.00000 -1715.26935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302100 UPDECI: Nonbond update at step 302120 UPDECI: Nonbond update at step 302140 UPDECI: Nonbond update at step 302160 UPDECI: Nonbond update at step 302180 DYNA> 302200 604.40000 -3763.74087 2059.66258 -5823.40345 301.86963 DYNA PROP> 21.05472 -3744.16755 2117.56694 19.57332 1913.62572 DYNA INTERN> 646.23632 944.91979 0.00000 366.31432 313.17202 DYNA EXTERN> -1831.46994 -3712.65282 0.00000 -2549.92314 0.00000 DYNA PRESS> 0.00000 -1275.75048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 302200 604.40000 -3763.74087 2059.66258 -5823.40345 301.86963 DYNA PROP> 21.05472 -3744.40178 2117.56694 19.33908 1913.62572 DYNA INTERN> 646.23632 944.91979 0.00000 366.31432 313.17202 DYNA EXTERN> -1831.46994 -3712.65282 0.00000 -2549.92314 0.00000 DYNA PRESS> 0.00000 -1275.75048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302200 UPDECI: Nonbond update at step 302220 UPDECI: Nonbond update at step 302240 UPDECI: Nonbond update at step 302260 UPDECI: Nonbond update at step 302280 DYNA> 302300 604.60000 -3761.98032 2025.77837 -5787.75869 296.90347 DYNA PROP> 21.38271 -3743.28105 2083.99542 18.69928 3243.83299 DYNA INTERN> 674.52164 946.79851 0.00000 399.87786 299.90233 DYNA EXTERN> -1862.09378 -3701.92820 0.00000 -2544.83705 0.00000 DYNA PRESS> 0.00000 -2162.55533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302300 UPDECI: Nonbond update at step 302320 UPDECI: Nonbond update at step 302340 UPDECI: Nonbond update at step 302360 UPDECI: Nonbond update at step 302380 DYNA> 302400 604.80000 -3761.39515 1993.41637 -5754.81152 292.16040 DYNA PROP> 21.16451 -3743.23963 2051.91791 18.15552 2464.94798 DYNA INTERN> 687.47268 967.71444 0.00000 396.73840 295.83723 DYNA EXTERN> -1845.56807 -3710.79588 0.00000 -2546.21032 0.00000 DYNA PRESS> 0.00000 -1643.29865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 302400 604.80000 -3761.39515 1993.41637 -5754.81152 292.16040 DYNA PROP> 21.16451 -3743.00032 2051.91791 18.39483 2464.94798 DYNA INTERN> 687.47268 967.71444 0.00000 396.73840 295.83723 DYNA EXTERN> -1845.56807 -3710.79588 0.00000 -2546.21032 0.00000 DYNA PRESS> 0.00000 -1643.29865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302400 UPDECI: Nonbond update at step 302420 UPDECI: Nonbond update at step 302440 UPDECI: Nonbond update at step 302460 UPDECI: Nonbond update at step 302480 DYNA> 302500 605.00000 -3762.17396 2059.46519 -5821.63915 301.84070 DYNA PROP> 20.94853 -3741.72689 2116.40056 20.44707 3551.43827 DYNA INTERN> 676.69214 919.18054 0.00000 399.11347 306.10973 DYNA EXTERN> -1880.00887 -3716.49658 0.00000 -2526.22957 0.00000 DYNA PRESS> 0.00000 -2367.62551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302500 UPDECI: Nonbond update at step 302520 UPDECI: Nonbond update at step 302540 UPDECI: Nonbond update at step 302560 UPDECI: Nonbond update at step 302580 DYNA> 302600 605.20000 -3761.08323 2054.26955 -5815.35278 301.07921 DYNA PROP> 21.11865 -3741.38979 2112.20677 19.69344 3301.95568 DYNA INTERN> 653.90479 973.92203 0.00000 370.33003 305.92528 DYNA EXTERN> -1868.07303 -3725.41067 0.00000 -2525.95121 0.00000 DYNA PRESS> 0.00000 -2201.30379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 302600 605.20000 -3761.08323 2054.26955 -5815.35278 301.07921 DYNA PROP> 21.11865 -3738.70204 2112.20677 22.38119 3301.95568 DYNA INTERN> 653.90479 973.92203 0.00000 370.33003 305.92528 DYNA EXTERN> -1868.07303 -3725.41067 0.00000 -2525.95121 0.00000 DYNA PRESS> 0.00000 -2201.30379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302600 UPDECI: Nonbond update at step 302620 UPDECI: Nonbond update at step 302640 UPDECI: Nonbond update at step 302660 UPDECI: Nonbond update at step 302680 DYNA> 302700 605.40000 -3763.32682 2050.84354 -5814.17036 300.57708 DYNA PROP> 20.87766 -3741.97396 2106.75379 21.35286 1646.07145 DYNA INTERN> 650.36494 910.48226 0.00000 385.97116 333.78646 DYNA EXTERN> -1861.59779 -3693.29493 0.00000 -2539.88247 0.00000 DYNA PRESS> 0.00000 -1097.38097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302700 UPDECI: Nonbond update at step 302720 UPDECI: Nonbond update at step 302740 UPDECI: Nonbond update at step 302760 UPDECI: Nonbond update at step 302780 DYNA> 302800 605.60000 -3762.21542 2067.07978 -5829.29520 302.95671 DYNA PROP> 20.97948 -3741.96299 2123.70064 20.25243 2250.13676 DYNA INTERN> 663.37457 952.50413 0.00000 383.73701 298.61285 DYNA EXTERN> -1899.81486 -3713.74442 0.00000 -2513.96449 0.00000 DYNA PRESS> 0.00000 -1500.09118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 302800 605.60000 -3762.21542 2067.07978 -5829.29520 302.95671 DYNA PROP> 20.97948 -3745.81045 2123.70064 16.40497 2250.13676 DYNA INTERN> 663.37457 952.50413 0.00000 383.73701 298.61285 DYNA EXTERN> -1899.81486 -3713.74442 0.00000 -2513.96449 0.00000 DYNA PRESS> 0.00000 -1500.09118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302800 UPDECI: Nonbond update at step 302820 UPDECI: Nonbond update at step 302840 UPDECI: Nonbond update at step 302860 UPDECI: Nonbond update at step 302880 DYNA> 302900 605.80000 -3759.87241 2028.31806 -5788.19046 297.27569 DYNA PROP> 21.42851 -3741.43027 2087.35552 18.44214 1874.86676 DYNA INTERN> 682.96357 943.57936 0.00000 380.00874 320.80876 DYNA EXTERN> -1900.87612 -3700.90794 0.00000 -2513.76682 0.00000 DYNA PRESS> 0.00000 -1249.91117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 302900 UPDECI: Nonbond update at step 302920 UPDECI: Nonbond update at step 302940 UPDECI: Nonbond update at step 302960 UPDECI: Nonbond update at step 302980 DYNA> 303000 606.00000 -3760.96211 2092.13036 -5853.09247 306.62819 DYNA PROP> 21.24445 -3740.91124 2150.02561 20.05087 1941.08161 DYNA INTERN> 682.54513 899.10361 0.00000 376.39736 313.85432 DYNA EXTERN> -1881.90661 -3724.39010 0.00000 -2518.69617 0.00000 DYNA PRESS> 0.00000 -1294.05440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 606.00000 -3761.87316 2043.59099 -5805.46415 299.51413 AVER PROP> 21.18260 -3742.55898 2101.53111 19.31418 2182.79417 AVER INTERN> 665.61229 947.16342 0.00000 380.77151 307.47071 AVER EXTERN> -1860.86866 -3709.24205 0.00000 -2536.37136 0.00000 AVER PRESS> 0.00000 -1455.19611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 606.00000 1.53589 24.60441 25.38865 3.60609 FLUC PROP> 0.22253 1.12391 23.93173 1.15470 607.11032 FLUC INTERN> 17.67808 20.32043 0.00000 12.00242 12.41494 FLUC EXTERN> 23.30569 15.46258 0.00000 16.68764 0.00000 FLUC PRESS> 0.00000 404.74022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.59561756E-03 3.59561756E-03 E AT STEP 0 : -3744.3586 -3744.3586 CORR. COEFFICIENT : 0.92353279 0.92353279 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 303000 606.00000 -3760.96211 2092.13036 -5853.09247 306.62819 DYNA PROP> 21.24445 -3738.66033 2150.02561 22.30178 1941.08161 DYNA INTERN> 682.54513 899.10361 0.00000 376.39736 313.85432 DYNA EXTERN> -1881.90661 -3724.39010 0.00000 -2518.69617 0.00000 DYNA PRESS> 0.00000 -1294.05440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303000 UPDECI: Nonbond update at step 303020 UPDECI: Nonbond update at step 303040 UPDECI: Nonbond update at step 303060 UPDECI: Nonbond update at step 303080 DYNA> 303100 606.20000 -3761.69343 2042.31652 -5804.00995 299.32734 DYNA PROP> 20.85753 -3740.73621 2099.50606 20.95723 1413.58080 DYNA INTERN> 644.20733 967.38926 0.00000 384.49832 294.24488 DYNA EXTERN> -1862.75346 -3718.24129 0.00000 -2513.35498 0.00000 DYNA PRESS> 0.00000 -942.38720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303100 UPDECI: Nonbond update at step 303120 UPDECI: Nonbond update at step 303140 UPDECI: Nonbond update at step 303160 UPDECI: Nonbond update at step 303180 DYNA> 303200 606.40000 -3762.27579 2055.80175 -5818.07754 301.30377 DYNA PROP> 21.09706 -3741.08522 2113.20027 21.19056 2190.30088 DYNA INTERN> 662.91105 959.65289 0.00000 388.87488 283.37442 DYNA EXTERN> -1866.69389 -3722.74278 0.00000 -2523.45409 0.00000 DYNA PRESS> 0.00000 -1460.20058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 303200 606.40000 -3762.27579 2055.80175 -5818.07754 301.30377 DYNA PROP> 21.09706 -3746.68566 2113.20027 15.59013 2190.30088 DYNA INTERN> 662.91105 959.65289 0.00000 388.87488 283.37442 DYNA EXTERN> -1866.69389 -3722.74278 0.00000 -2523.45409 0.00000 DYNA PRESS> 0.00000 -1460.20058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303200 UPDECI: Nonbond update at step 303220 UPDECI: Nonbond update at step 303240 UPDECI: Nonbond update at step 303260 UPDECI: Nonbond update at step 303280 DYNA> 303300 606.60000 -3761.08201 2053.11659 -5814.19861 300.91023 DYNA PROP> 21.15121 -3740.88066 2111.56800 20.20135 2824.58992 DYNA INTERN> 669.45240 937.02289 0.00000 373.86038 296.92544 DYNA EXTERN> -1862.16102 -3691.01467 0.00000 -2538.28403 0.00000 DYNA PRESS> 0.00000 -1883.05995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303300 UPDECI: Nonbond update at step 303320 UPDECI: Nonbond update at step 303340 UPDECI: Nonbond update at step 303360 UPDECI: Nonbond update at step 303380 DYNA> 303400 606.80000 -3758.00707 2045.49830 -5803.50537 299.79367 DYNA PROP> 21.48183 -3740.55356 2105.78058 17.45351 1085.76816 DYNA INTERN> 675.42286 947.33072 0.00000 367.19975 305.33341 DYNA EXTERN> -1867.09766 -3702.38947 0.00000 -2529.30498 0.00000 DYNA PRESS> 0.00000 -723.84544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 303400 606.80000 -3758.00707 2045.49830 -5803.50537 299.79367 DYNA PROP> 21.48183 -3740.76549 2105.78058 17.24159 1085.76816 DYNA INTERN> 675.42286 947.33072 0.00000 367.19975 305.33341 DYNA EXTERN> -1867.09766 -3702.38947 0.00000 -2529.30498 0.00000 DYNA PRESS> 0.00000 -723.84544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303400 UPDECI: Nonbond update at step 303420 UPDECI: Nonbond update at step 303440 UPDECI: Nonbond update at step 303460 UPDECI: Nonbond update at step 303480 DYNA> 303500 607.00000 -3759.01889 2052.57582 -5811.59472 300.83097 DYNA PROP> 21.45031 -3740.04881 2112.15862 18.97009 2525.95311 DYNA INTERN> 683.68055 945.36868 0.00000 377.74006 292.56474 DYNA EXTERN> -1871.52894 -3717.02996 0.00000 -2522.38985 0.00000 DYNA PRESS> 0.00000 -1683.96874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303500 UPDECI: Nonbond update at step 303520 UPDECI: Nonbond update at step 303540 UPDECI: Nonbond update at step 303560 UPDECI: Nonbond update at step 303580 DYNA> 303600 607.20000 -3759.86558 2064.15281 -5824.01839 302.52772 DYNA PROP> 21.35550 -3739.70899 2122.72597 20.15660 1485.91884 DYNA INTERN> 663.01953 924.28250 0.00000 395.02939 292.82799 DYNA EXTERN> -1849.75218 -3730.66766 0.00000 -2518.75795 0.00000 DYNA PRESS> 0.00000 -990.61256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 303600 607.20000 -3759.86558 2064.15281 -5824.01839 302.52772 DYNA PROP> 21.35550 -3739.72054 2122.72597 20.14504 1485.91884 DYNA INTERN> 663.01953 924.28250 0.00000 395.02939 292.82799 DYNA EXTERN> -1849.75218 -3730.66766 0.00000 -2518.75795 0.00000 DYNA PRESS> 0.00000 -990.61256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303600 UPDECI: Nonbond update at step 303620 UPDECI: Nonbond update at step 303640 UPDECI: Nonbond update at step 303660 UPDECI: Nonbond update at step 303680 DYNA> 303700 607.40000 -3758.77927 2035.87360 -5794.65287 298.38305 DYNA PROP> 21.66918 -3740.28179 2096.81896 18.49748 3445.04135 DYNA INTERN> 702.73722 953.77915 0.00000 374.51160 289.81521 DYNA EXTERN> -1861.38871 -3723.53466 0.00000 -2530.57267 0.00000 DYNA PRESS> 0.00000 -2296.69423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303700 UPDECI: Nonbond update at step 303720 UPDECI: Nonbond update at step 303740 UPDECI: Nonbond update at step 303760 UPDECI: Nonbond update at step 303780 DYNA> 303800 607.60000 -3759.74051 2036.47963 -5796.22014 298.47187 DYNA PROP> 21.31894 -3739.61816 2095.40406 20.12235 1053.64511 DYNA INTERN> 639.19681 972.17745 0.00000 386.42283 306.31747 DYNA EXTERN> -1865.63865 -3701.21976 0.00000 -2533.47629 0.00000 DYNA PRESS> 0.00000 -702.43007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 303800 607.60000 -3759.74051 2036.47963 -5796.22014 298.47187 DYNA PROP> 21.31894 -3738.10412 2095.40406 21.63639 1053.64511 DYNA INTERN> 639.19681 972.17745 0.00000 386.42283 306.31747 DYNA EXTERN> -1865.63865 -3701.21976 0.00000 -2533.47629 0.00000 DYNA PRESS> 0.00000 -702.43007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303800 UPDECI: Nonbond update at step 303820 UPDECI: Nonbond update at step 303840 UPDECI: Nonbond update at step 303860 UPDECI: Nonbond update at step 303880 DYNA> 303900 607.80000 -3760.87410 2037.99042 -5798.86453 298.69330 DYNA PROP> 21.34331 -3740.11413 2096.73034 20.75997 2993.84521 DYNA INTERN> 661.73591 932.86075 0.00000 417.96286 307.02471 DYNA EXTERN> -1870.81210 -3721.26280 0.00000 -2526.37386 0.00000 DYNA PRESS> 0.00000 -1995.89681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 303900 UPDECI: Nonbond update at step 303920 UPDECI: Nonbond update at step 303940 UPDECI: Nonbond update at step 303960 UPDECI: Nonbond update at step 303980 DYNA> 304000 608.00000 -3760.36295 2060.66014 -5821.02309 302.01583 DYNA PROP> 21.26609 -3739.36922 2119.12575 20.99373 3597.54138 DYNA INTERN> 673.79258 947.88561 0.00000 393.88123 289.46866 DYNA EXTERN> -1886.31443 -3732.59611 0.00000 -2507.14062 0.00000 DYNA PRESS> 0.00000 -2398.36092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 608.00000 -3759.98550 2040.05212 -5800.03762 298.99546 AVER PROP> 21.35622 -3740.32980 2099.02142 19.65570 2123.10803 AVER INTERN> 670.07300 949.11853 0.00000 379.89135 304.49011 AVER EXTERN> -1870.77104 -3707.60991 0.00000 -2525.22967 0.00000 AVER PRESS> 0.00000 -1415.40535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 608.00000 1.09112 24.79883 25.32574 3.63458 FLUC PROP> 0.20275 0.56408 24.21859 1.06743 849.82511 FLUC INTERN> 19.02698 21.33011 0.00000 14.18863 12.68107 FLUC EXTERN> 14.27372 14.90183 0.00000 8.14050 0.00000 FLUC PRESS> 0.00000 566.55007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45871369E-03 1.45871369E-03 E AT STEP 0 : -3741.0599 -3741.0599 CORR. COEFFICIENT : 0.74651104 0.74651104 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 304000 608.00000 -3760.36295 2060.66014 -5821.02309 302.01583 DYNA PROP> 21.26609 -3738.90599 2119.12575 21.45696 3597.54138 DYNA INTERN> 673.79258 947.88561 0.00000 393.88123 289.46866 DYNA EXTERN> -1886.31443 -3732.59611 0.00000 -2507.14062 0.00000 DYNA PRESS> 0.00000 -2398.36092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304000 UPDECI: Nonbond update at step 304020 UPDECI: Nonbond update at step 304040 UPDECI: Nonbond update at step 304060 UPDECI: Nonbond update at step 304080 DYNA> 304100 608.20000 -3758.20696 2062.57871 -5820.78567 302.29702 DYNA PROP> 21.59329 -3738.61610 2122.36883 19.59086 1102.58854 DYNA INTERN> 678.65844 948.38094 0.00000 399.63102 288.71956 DYNA EXTERN> -1878.15614 -3749.66120 0.00000 -2508.35828 0.00000 DYNA PRESS> 0.00000 -735.05903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304100 UPDECI: Nonbond update at step 304120 UPDECI: Nonbond update at step 304140 UPDECI: Nonbond update at step 304160 UPDECI: Nonbond update at step 304180 DYNA> 304200 608.40000 -3759.54183 2031.51188 -5791.05370 297.74378 DYNA PROP> 21.63346 -3740.05725 2091.53430 19.48457 2450.19795 DYNA INTERN> 707.12860 937.66420 0.00000 389.73949 318.59996 DYNA EXTERN> -1880.29603 -3737.22540 0.00000 -2526.66453 0.00000 DYNA PRESS> 0.00000 -1633.46530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 304200 608.40000 -3759.54183 2031.51188 -5791.05370 297.74378 DYNA PROP> 21.63346 -3742.33796 2091.53430 17.20387 2450.19795 DYNA INTERN> 707.12860 937.66420 0.00000 389.73949 318.59996 DYNA EXTERN> -1880.29603 -3737.22540 0.00000 -2526.66453 0.00000 DYNA PRESS> 0.00000 -1633.46530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304200 UPDECI: Nonbond update at step 304220 UPDECI: Nonbond update at step 304240 UPDECI: Nonbond update at step 304260 UPDECI: Nonbond update at step 304280 DYNA> 304300 608.60000 -3759.62788 2048.67995 -5808.30783 300.25998 DYNA PROP> 21.40988 -3739.45387 2107.21082 20.17401 1535.15068 DYNA INTERN> 671.50998 950.84688 0.00000 357.22782 304.04860 DYNA EXTERN> -1849.67338 -3723.06599 0.00000 -2519.20174 0.00000 DYNA PRESS> 0.00000 -1023.43379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304300 UPDECI: Nonbond update at step 304320 UPDECI: Nonbond update at step 304340 UPDECI: Nonbond update at step 304360 UPDECI: Nonbond update at step 304380 DYNA> 304400 608.80000 -3758.69835 2000.76048 -5759.45884 293.23678 DYNA PROP> 21.34186 -3739.79997 2060.33414 18.89839 2432.19962 DYNA INTERN> 682.40855 966.15226 0.00000 384.39873 318.01617 DYNA EXTERN> -1889.08100 -3686.94835 0.00000 -2534.40520 0.00000 DYNA PRESS> 0.00000 -1621.46641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 304400 608.80000 -3758.69835 2000.76048 -5759.45884 293.23678 DYNA PROP> 21.34186 -3736.11938 2060.33414 22.57897 2432.19962 DYNA INTERN> 682.40855 966.15226 0.00000 384.39873 318.01617 DYNA EXTERN> -1889.08100 -3686.94835 0.00000 -2534.40520 0.00000 DYNA PRESS> 0.00000 -1621.46641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304400 UPDECI: Nonbond update at step 304420 UPDECI: Nonbond update at step 304440 UPDECI: Nonbond update at step 304460 UPDECI: Nonbond update at step 304480 DYNA> 304500 609.00000 -3758.40705 2035.96475 -5794.37180 298.39641 DYNA PROP> 21.63158 -3740.51680 2096.44464 17.89025 1488.05771 DYNA INTERN> 672.35392 944.51605 0.00000 396.63165 302.68394 DYNA EXTERN> -1834.00242 -3743.85412 0.00000 -2532.70082 0.00000 DYNA PRESS> 0.00000 -992.03848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304500 UPDECI: Nonbond update at step 304520 UPDECI: Nonbond update at step 304540 UPDECI: Nonbond update at step 304560 UPDECI: Nonbond update at step 304580 DYNA> 304600 609.20000 -3760.84390 2031.26736 -5792.11125 297.70795 DYNA PROP> 21.14363 -3740.12624 2089.25595 20.71766 1582.31480 DYNA INTERN> 653.50005 978.68912 0.00000 382.32177 301.10147 DYNA EXTERN> -1836.70601 -3744.72580 0.00000 -2526.29186 0.00000 DYNA PRESS> 0.00000 -1054.87654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 304600 609.20000 -3760.84390 2031.26736 -5792.11125 297.70795 DYNA PROP> 21.14363 -3744.29441 2089.25595 16.54948 1582.31480 DYNA INTERN> 653.50005 978.68912 0.00000 382.32177 301.10147 DYNA EXTERN> -1836.70601 -3744.72580 0.00000 -2526.29186 0.00000 DYNA PRESS> 0.00000 -1054.87654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304600 UPDECI: Nonbond update at step 304620 UPDECI: Nonbond update at step 304640 UPDECI: Nonbond update at step 304660 UPDECI: Nonbond update at step 304680 DYNA> 304700 609.40000 -3762.28734 2016.81042 -5779.09776 295.58910 DYNA PROP> 20.97720 -3741.21424 2074.31057 21.07310 2123.74267 DYNA INTERN> 639.43319 956.50539 0.00000 389.42133 333.34939 DYNA EXTERN> -1823.99361 -3728.57306 0.00000 -2545.24039 0.00000 DYNA PRESS> 0.00000 -1415.82845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304700 UPDECI: Nonbond update at step 304720 UPDECI: Nonbond update at step 304740 UPDECI: Nonbond update at step 304760 UPDECI: Nonbond update at step 304780 DYNA> 304800 609.60000 -3760.57708 2070.59935 -5831.17643 303.47255 DYNA PROP> 21.08488 -3740.73988 2128.90828 19.83720 1859.99639 DYNA INTERN> 648.68757 917.68700 0.00000 380.96909 308.31148 DYNA EXTERN> -1834.48475 -3706.60571 0.00000 -2545.74111 0.00000 DYNA PRESS> 0.00000 -1239.99759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 304800 609.60000 -3760.57708 2070.59935 -5831.17643 303.47255 DYNA PROP> 21.08488 -3745.01482 2128.90828 15.56226 1859.99639 DYNA INTERN> 648.68757 917.68700 0.00000 380.96909 308.31148 DYNA EXTERN> -1834.48475 -3706.60571 0.00000 -2545.74111 0.00000 DYNA PRESS> 0.00000 -1239.99759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304800 UPDECI: Nonbond update at step 304820 UPDECI: Nonbond update at step 304840 UPDECI: Nonbond update at step 304860 UPDECI: Nonbond update at step 304880 DYNA> 304900 609.80000 -3757.86931 1991.04852 -5748.91783 291.81337 DYNA PROP> 21.90763 -3740.72937 2052.31647 17.13994 2736.57380 DYNA INTERN> 710.68630 918.73360 0.00000 381.32196 310.73513 DYNA EXTERN> -1837.08805 -3693.76939 0.00000 -2539.53738 0.00000 DYNA PRESS> 0.00000 -1824.38254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 304900 UPDECI: Nonbond update at step 304920 UPDECI: Nonbond update at step 304940 UPDECI: Nonbond update at step 304960 UPDECI: Nonbond update at step 304980 DYNA> 305000 610.00000 -3757.07368 2030.60319 -5787.67687 297.61060 DYNA PROP> 21.76182 -3739.07814 2090.76995 17.99554 864.60370 DYNA INTERN> 676.99482 956.39885 0.00000 376.91347 302.68231 DYNA EXTERN> -1860.03956 -3711.36355 0.00000 -2529.26320 0.00000 DYNA PRESS> 0.00000 -576.40246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 610.00000 -3759.71794 2043.48379 -5803.20173 299.49842 AVER PROP> 21.34109 -3740.04846 2102.49625 19.66948 2085.38969 AVER INTERN> 672.71743 947.01173 0.00000 385.14490 305.61429 AVER EXTERN> -1862.47022 -3720.13349 0.00000 -2531.08637 0.00000 AVER PRESS> 0.00000 -1390.25980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 610.00000 1.28896 25.99863 26.54712 3.81043 FLUC PROP> 0.22159 0.73896 25.43325 1.19794 735.59394 FLUC INTERN> 17.69545 21.67017 0.00000 10.10817 11.71721 FLUC EXTERN> 21.65520 19.03808 0.00000 13.98264 0.00000 FLUC PRESS> 0.00000 490.39596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.46513335E-03 -1.46513335E-03 E AT STEP 0 : -3739.3152 -3739.3152 CORR. COEFFICIENT : -0.57235610 -0.57235610 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 305000 610.00000 -3757.07368 2030.60319 -5787.67687 297.61060 DYNA PROP> 21.76182 -3734.08247 2090.76995 22.99121 864.60370 DYNA INTERN> 676.99482 956.39885 0.00000 376.91347 302.68231 DYNA EXTERN> -1860.03956 -3711.36355 0.00000 -2529.26320 0.00000 DYNA PRESS> 0.00000 -576.40246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305000 UPDECI: Nonbond update at step 305020 UPDECI: Nonbond update at step 305040 UPDECI: Nonbond update at step 305060 UPDECI: Nonbond update at step 305080 DYNA> 305100 610.20000 -3759.19331 2061.71354 -5820.90685 302.17022 DYNA PROP> 21.17739 -3738.20039 2119.45711 20.99293 3036.48967 DYNA INTERN> 684.25644 943.55301 0.00000 374.52276 298.54106 DYNA EXTERN> -1869.37147 -3720.38237 0.00000 -2532.02628 0.00000 DYNA PRESS> 0.00000 -2024.32645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305100 UPDECI: Nonbond update at step 305120 UPDECI: Nonbond update at step 305140 UPDECI: Nonbond update at step 305160 UPDECI: Nonbond update at step 305180 DYNA> 305200 610.40000 -3755.64897 1980.43151 -5736.08048 290.25731 DYNA PROP> 21.73167 -3737.88738 2041.34146 17.76159 1810.85642 DYNA INTERN> 695.01848 947.63531 0.00000 403.06974 324.65789 DYNA EXTERN> -1869.14808 -3714.66526 0.00000 -2522.64856 0.00000 DYNA PRESS> 0.00000 -1207.23761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 305200 610.40000 -3755.64897 1980.43151 -5736.08048 290.25731 DYNA PROP> 21.73167 -3744.76065 2041.34146 10.88832 1810.85642 DYNA INTERN> 695.01848 947.63531 0.00000 403.06974 324.65789 DYNA EXTERN> -1869.14808 -3714.66526 0.00000 -2522.64856 0.00000 DYNA PRESS> 0.00000 -1207.23761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305200 UPDECI: Nonbond update at step 305220 UPDECI: Nonbond update at step 305240 UPDECI: Nonbond update at step 305260 UPDECI: Nonbond update at step 305280 DYNA> 305300 610.60000 -3759.20801 2065.32487 -5824.53288 302.69951 DYNA PROP> 21.17504 -3737.44438 2122.63496 21.76363 2601.70459 DYNA INTERN> 685.32608 897.19771 0.00000 381.72314 302.61964 DYNA EXTERN> -1841.13169 -3719.02875 0.00000 -2531.23900 0.00000 DYNA PRESS> 0.00000 -1734.46973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305300 UPDECI: Nonbond update at step 305320 UPDECI: Nonbond update at step 305340 UPDECI: Nonbond update at step 305360 UPDECI: Nonbond update at step 305380 DYNA> 305400 610.80000 -3756.74738 2044.62110 -5801.36848 299.66511 DYNA PROP> 21.40319 -3736.91080 2104.18973 19.83658 2065.37652 DYNA INTERN> 663.76400 949.14204 0.00000 376.27925 299.77062 DYNA EXTERN> -1855.73870 -3712.10121 0.00000 -2522.48448 0.00000 DYNA PRESS> 0.00000 -1376.91768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 305400 610.80000 -3756.74738 2044.62110 -5801.36848 299.66511 DYNA PROP> 21.40319 -3741.43678 2104.18973 15.31060 2065.37652 DYNA INTERN> 663.76400 949.14204 0.00000 376.27925 299.77062 DYNA EXTERN> -1855.73870 -3712.10121 0.00000 -2522.48448 0.00000 DYNA PRESS> 0.00000 -1376.91768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305400 UPDECI: Nonbond update at step 305420 UPDECI: Nonbond update at step 305440 UPDECI: Nonbond update at step 305460 UPDECI: Nonbond update at step 305480 DYNA> 305500 611.00000 -3756.00312 2070.89585 -5826.89898 303.51600 DYNA PROP> 21.42827 -3737.01222 2130.92781 18.99090 1365.93719 DYNA INTERN> 669.56217 940.95991 0.00000 380.95149 301.56750 DYNA EXTERN> -1852.47937 -3753.44755 0.00000 -2514.01312 0.00000 DYNA PRESS> 0.00000 -910.62479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305500 UPDECI: Nonbond update at step 305520 UPDECI: Nonbond update at step 305540 UPDECI: Nonbond update at step 305560 UPDECI: Nonbond update at step 305580 DYNA> 305600 611.20000 -3757.63502 2056.29512 -5813.93015 301.37608 DYNA PROP> 21.49998 -3737.65726 2115.46717 19.97776 1964.60939 DYNA INTERN> 658.23503 963.20704 0.00000 389.17008 290.27723 DYNA EXTERN> -1880.28142 -3710.82457 0.00000 -2523.71354 0.00000 DYNA PRESS> 0.00000 -1309.73960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 305600 611.20000 -3757.63502 2056.29512 -5813.93015 301.37608 DYNA PROP> 21.49998 -3729.94499 2115.46717 27.69003 1964.60939 DYNA INTERN> 658.23503 963.20704 0.00000 389.17008 290.27723 DYNA EXTERN> -1880.28142 -3710.82457 0.00000 -2523.71354 0.00000 DYNA PRESS> 0.00000 -1309.73960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305600 UPDECI: Nonbond update at step 305620 UPDECI: Nonbond update at step 305640 UPDECI: Nonbond update at step 305660 UPDECI: Nonbond update at step 305680 DYNA> 305700 611.40000 -3759.15608 2038.55445 -5797.71053 298.77596 DYNA PROP> 20.90777 -3738.12925 2096.05485 21.02683 1782.24675 DYNA INTERN> 640.28766 972.06061 0.00000 383.91175 297.92469 DYNA EXTERN> -1836.78003 -3733.96072 0.00000 -2521.15449 0.00000 DYNA PRESS> 0.00000 -1188.16450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305700 UPDECI: Nonbond update at step 305720 UPDECI: Nonbond update at step 305740 UPDECI: Nonbond update at step 305760 UPDECI: Nonbond update at step 305780 DYNA> 305800 611.60000 -3755.58551 2032.05522 -5787.64073 297.82342 DYNA PROP> 21.61837 -3738.27309 2092.51923 17.31241 3066.08379 DYNA INTERN> 693.60589 912.90706 0.00000 388.72924 304.46498 DYNA EXTERN> -1831.36502 -3704.78257 0.00000 -2551.20031 0.00000 DYNA PRESS> 0.00000 -2044.05586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 305800 611.60000 -3755.58551 2032.05522 -5787.64073 297.82342 DYNA PROP> 21.61837 -3734.49213 2092.51923 21.09338 3066.08379 DYNA INTERN> 693.60589 912.90706 0.00000 388.72924 304.46498 DYNA EXTERN> -1831.36502 -3704.78257 0.00000 -2551.20031 0.00000 DYNA PRESS> 0.00000 -2044.05586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305800 UPDECI: Nonbond update at step 305820 UPDECI: Nonbond update at step 305840 UPDECI: Nonbond update at step 305860 UPDECI: Nonbond update at step 305880 DYNA> 305900 611.80000 -3757.74372 2059.57368 -5817.31741 301.85660 DYNA PROP> 21.30350 -3738.45984 2118.43112 19.28388 1303.56826 DYNA INTERN> 651.46448 944.57565 0.00000 387.65141 296.54784 DYNA EXTERN> -1821.88954 -3733.66857 0.00000 -2541.99867 0.00000 DYNA PRESS> 0.00000 -869.04551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 305900 UPDECI: Nonbond update at step 305920 UPDECI: Nonbond update at step 305940 UPDECI: Nonbond update at step 305960 UPDECI: Nonbond update at step 305980 DYNA> 306000 612.00000 -3757.48338 2072.24156 -5829.72494 303.71323 DYNA PROP> 20.99991 -3737.65474 2129.93264 19.82864 336.58290 DYNA INTERN> 621.71871 960.81370 0.00000 381.87483 299.73907 DYNA EXTERN> -1824.71932 -3742.70752 0.00000 -2526.44441 0.00000 DYNA PRESS> 0.00000 -224.38860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 612.00000 -3757.45576 2042.29519 -5799.75095 299.32421 AVER PROP> 21.29904 -3737.81146 2101.23061 19.64430 2073.97286 AVER INTERN> 670.57749 944.44955 0.00000 384.57341 306.59608 AVER EXTERN> -1859.27781 -3716.70073 0.00000 -2529.96894 0.00000 AVER PRESS> 0.00000 -1382.64857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 612.00000 1.32072 26.07346 26.82302 3.82140 FLUC PROP> 0.25180 0.57143 25.30721 1.33113 624.48831 FLUC INTERN> 20.12575 20.38288 0.00000 11.14576 12.77518 FLUC EXTERN> 18.75001 18.13231 0.00000 10.47897 0.00000 FLUC PRESS> 0.00000 416.32554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.93589244E-05 3.93589244E-05 E AT STEP 0 : -3737.8312 -3737.8312 CORR. COEFFICIENT : 1.98833964E-02 1.98833964E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 306000 612.00000 -3757.48338 2072.24156 -5829.72494 303.71323 DYNA PROP> 20.99991 -3740.71727 2129.93264 16.76611 336.58290 DYNA INTERN> 621.71871 960.81370 0.00000 381.87483 299.73907 DYNA EXTERN> -1824.71932 -3742.70752 0.00000 -2526.44441 0.00000 DYNA PRESS> 0.00000 -224.38860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306000 UPDECI: Nonbond update at step 306020 UPDECI: Nonbond update at step 306040 UPDECI: Nonbond update at step 306060 UPDECI: Nonbond update at step 306080 DYNA> 306100 612.20000 -3756.07872 1995.15521 -5751.23393 292.41525 DYNA PROP> 21.12266 -3737.61824 2053.73021 18.46049 2130.35960 DYNA INTERN> 647.43541 972.11774 0.00000 410.86956 295.80657 DYNA EXTERN> -1820.78508 -3724.89134 0.00000 -2531.78678 0.00000 DYNA PRESS> 0.00000 -1420.23974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306100 UPDECI: Nonbond update at step 306120 UPDECI: Nonbond update at step 306140 UPDECI: Nonbond update at step 306160 UPDECI: Nonbond update at step 306180 DYNA> 306200 612.40000 -3757.02849 2093.41175 -5850.44024 306.81599 DYNA PROP> 21.03742 -3736.71135 2150.20522 20.31714 1884.80487 DYNA INTERN> 652.21082 902.62856 0.00000 394.48240 304.76556 DYNA EXTERN> -1830.21734 -3747.63636 0.00000 -2526.67387 0.00000 DYNA PRESS> 0.00000 -1256.53658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 306200 612.40000 -3757.02849 2093.41175 -5850.44024 306.81599 DYNA PROP> 21.03742 -3744.82984 2150.20522 12.19865 1884.80487 DYNA INTERN> 652.21082 902.62856 0.00000 394.48240 304.76556 DYNA EXTERN> -1830.21734 -3747.63636 0.00000 -2526.67387 0.00000 DYNA PRESS> 0.00000 -1256.53658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306200 UPDECI: Nonbond update at step 306220 UPDECI: Nonbond update at step 306240 UPDECI: Nonbond update at step 306260 UPDECI: Nonbond update at step 306280 DYNA> 306300 612.60000 -3755.26981 2043.29145 -5798.56126 299.47023 DYNA PROP> 21.40545 -3737.13640 2102.14933 18.13340 2916.19100 DYNA INTERN> 684.24041 942.21766 0.00000 390.57477 311.30774 DYNA EXTERN> -1869.50264 -3717.90495 0.00000 -2539.49427 0.00000 DYNA PRESS> 0.00000 -1944.12734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306300 UPDECI: Nonbond update at step 306320 UPDECI: Nonbond update at step 306340 UPDECI: Nonbond update at step 306360 UPDECI: Nonbond update at step 306380 DYNA> 306400 612.80000 -3758.38713 2027.40638 -5785.79351 297.14207 DYNA PROP> 21.10729 -3738.19869 2084.78303 20.18844 2319.83551 DYNA INTERN> 689.24063 944.46263 0.00000 381.28478 301.55511 DYNA EXTERN> -1859.36588 -3690.16595 0.00000 -2552.80483 0.00000 DYNA PRESS> 0.00000 -1546.55701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 306400 612.80000 -3758.38713 2027.40638 -5785.79351 297.14207 DYNA PROP> 21.10729 -3745.72324 2084.78303 12.66388 2319.83551 DYNA INTERN> 689.24063 944.46263 0.00000 381.28478 301.55511 DYNA EXTERN> -1859.36588 -3690.16595 0.00000 -2552.80483 0.00000 DYNA PRESS> 0.00000 -1546.55701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306400 UPDECI: Nonbond update at step 306420 UPDECI: Nonbond update at step 306440 UPDECI: Nonbond update at step 306460 UPDECI: Nonbond update at step 306480 DYNA> 306500 613.00000 -3757.46285 2048.81601 -5806.27885 300.27992 DYNA PROP> 21.22237 -3737.17442 2106.56772 20.28842 2510.83178 DYNA INTERN> 664.22195 962.50270 0.00000 365.13315 304.43222 DYNA EXTERN> -1831.32575 -3729.60272 0.00000 -2541.64041 0.00000 DYNA PRESS> 0.00000 -1673.88785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306500 UPDECI: Nonbond update at step 306520 UPDECI: Nonbond update at step 306540 UPDECI: Nonbond update at step 306560 UPDECI: Nonbond update at step 306580 DYNA> 306600 613.20000 -3757.93373 2061.81825 -5819.75199 302.18557 DYNA PROP> 21.12314 -3737.72066 2119.21282 20.21307 1652.02980 DYNA INTERN> 635.66334 955.21801 0.00000 397.97469 331.93297 DYNA EXTERN> -1860.99443 -3745.14389 0.00000 -2534.40269 0.00000 DYNA PRESS> 0.00000 -1101.35320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 306600 613.20000 -3757.93373 2061.81825 -5819.75199 302.18557 DYNA PROP> 21.12314 -3742.54710 2119.21282 15.38663 1652.02980 DYNA INTERN> 635.66334 955.21801 0.00000 397.97469 331.93297 DYNA EXTERN> -1860.99443 -3745.14389 0.00000 -2534.40269 0.00000 DYNA PRESS> 0.00000 -1101.35320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306600 UPDECI: Nonbond update at step 306620 UPDECI: Nonbond update at step 306640 UPDECI: Nonbond update at step 306660 UPDECI: Nonbond update at step 306680 DYNA> 306700 613.40000 -3758.65390 2067.83523 -5826.48913 303.06743 DYNA PROP> 20.89257 -3737.34059 2124.15716 21.31331 2877.59340 DYNA INTERN> 658.69780 945.40800 0.00000 403.48306 294.00239 DYNA EXTERN> -1850.40155 -3742.65486 0.00000 -2535.02397 0.00000 DYNA PRESS> 0.00000 -1918.39560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306700 UPDECI: Nonbond update at step 306720 UPDECI: Nonbond update at step 306740 UPDECI: Nonbond update at step 306760 UPDECI: Nonbond update at step 306780 DYNA> 306800 613.60000 -3756.71357 2040.89447 -5797.60804 299.11892 DYNA PROP> 21.04847 -3736.94230 2098.01002 19.77127 2012.31730 DYNA INTERN> 661.63423 923.09947 0.00000 417.47328 312.25293 DYNA EXTERN> -1839.92724 -3739.89749 0.00000 -2532.24322 0.00000 DYNA PRESS> 0.00000 -1341.54487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 306800 613.60000 -3756.71357 2040.89447 -5797.60804 299.11892 DYNA PROP> 21.04847 -3744.23622 2098.01002 12.47735 2012.31730 DYNA INTERN> 661.63423 923.09947 0.00000 417.47328 312.25293 DYNA EXTERN> -1839.92724 -3739.89749 0.00000 -2532.24322 0.00000 DYNA PRESS> 0.00000 -1341.54487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306800 UPDECI: Nonbond update at step 306820 UPDECI: Nonbond update at step 306840 UPDECI: Nonbond update at step 306860 UPDECI: Nonbond update at step 306880 DYNA> 306900 613.80000 -3758.01064 2043.27254 -5801.28318 299.46746 DYNA PROP> 20.47019 -3736.40620 2098.09709 21.60444 2280.28034 DYNA INTERN> 628.57876 947.80361 0.00000 410.91533 325.88069 DYNA EXTERN> -1834.88319 -3755.56775 0.00000 -2524.01062 0.00000 DYNA PRESS> 0.00000 -1520.18689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 306900 UPDECI: Nonbond update at step 306920 UPDECI: Nonbond update at step 306940 UPDECI: Nonbond update at step 306960 UPDECI: Nonbond update at step 306980 DYNA> 307000 614.00000 -3754.05427 2038.84190 -5792.89617 298.81809 DYNA PROP> 21.24852 -3736.40035 2097.25733 17.65392 2572.28103 DYNA INTERN> 704.31476 951.80115 0.00000 395.17348 277.84633 DYNA EXTERN> -1852.61717 -3745.43748 0.00000 -2523.97723 0.00000 DYNA PRESS> 0.00000 -1714.85402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 614.00000 -3756.47417 2048.57539 -5805.04956 300.24466 AVER PROP> 21.11544 -3737.15999 2106.51697 19.31418 2063.71491 AVER INTERN> 663.20202 946.88492 0.00000 395.62799 307.16389 AVER EXTERN> -1853.11856 -3731.53875 0.00000 -2533.27107 0.00000 AVER PRESS> 0.00000 -1375.80994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 614.00000 1.26994 26.99482 27.64348 3.95643 FLUC PROP> 0.23666 0.54588 26.36385 1.20287 766.84156 FLUC INTERN> 18.91651 21.36023 0.00000 13.92516 13.22006 FLUC EXTERN> 18.08772 20.25171 0.00000 8.18879 0.00000 FLUC PRESS> 0.00000 511.22771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.70208185E-04 8.70208185E-04 E AT STEP 0 : -3737.5955 -3737.5955 CORR. COEFFICIENT : 0.46018709 0.46018709 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 307000 614.00000 -3754.05427 2038.84190 -5792.89617 298.81809 DYNA PROP> 21.24852 -3731.94019 2097.25733 22.11408 2572.28103 DYNA INTERN> 704.31476 951.80115 0.00000 395.17348 277.84633 DYNA EXTERN> -1852.61717 -3745.43748 0.00000 -2523.97723 0.00000 DYNA PRESS> 0.00000 -1714.85402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307000 UPDECI: Nonbond update at step 307020 UPDECI: Nonbond update at step 307040 UPDECI: Nonbond update at step 307060 UPDECI: Nonbond update at step 307080 DYNA> 307100 614.20000 -3754.34833 2052.08302 -5806.43134 300.75874 DYNA PROP> 20.98101 -3736.07822 2109.86391 18.27010 1991.94080 DYNA INTERN> 643.44681 976.20245 0.00000 378.53944 309.04493 DYNA EXTERN> -1825.18020 -3755.82234 0.00000 -2532.66244 0.00000 DYNA PRESS> 0.00000 -1327.96053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307100 UPDECI: Nonbond update at step 307120 UPDECI: Nonbond update at step 307140 UPDECI: Nonbond update at step 307160 UPDECI: Nonbond update at step 307180 DYNA> 307200 614.40000 -3751.32715 1985.10306 -5736.43021 290.94198 DYNA PROP> 21.54724 -3736.74509 2046.20454 14.58206 1569.33818 DYNA INTERN> 688.05190 953.28905 0.00000 394.07857 318.65303 DYNA EXTERN> -1828.18846 -3723.26732 0.00000 -2539.04698 0.00000 DYNA PRESS> 0.00000 -1046.22546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 307200 614.40000 -3751.32715 1985.10306 -5736.43021 290.94198 DYNA PROP> 21.54724 -3734.66771 2046.20454 16.65944 1569.33818 DYNA INTERN> 688.05190 953.28905 0.00000 394.07857 318.65303 DYNA EXTERN> -1828.18846 -3723.26732 0.00000 -2539.04698 0.00000 DYNA PRESS> 0.00000 -1046.22546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307200 UPDECI: Nonbond update at step 307220 UPDECI: Nonbond update at step 307240 UPDECI: Nonbond update at step 307260 UPDECI: Nonbond update at step 307280 DYNA> 307300 614.60000 -3754.63737 2049.33832 -5803.97569 300.35647 DYNA PROP> 21.19345 -3736.45077 2107.73883 18.18659 2061.89854 DYNA INTERN> 668.42596 979.50078 0.00000 381.23938 308.54152 DYNA EXTERN> -1868.49939 -3723.75333 0.00000 -2549.43061 0.00000 DYNA PRESS> 0.00000 -1374.59903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307300 UPDECI: Nonbond update at step 307320 UPDECI: Nonbond update at step 307340 UPDECI: Nonbond update at step 307360 UPDECI: Nonbond update at step 307380 DYNA> 307400 614.80000 -3754.21607 2035.18404 -5789.40010 298.28198 DYNA PROP> 21.31966 -3735.73902 2093.83948 18.47705 2755.93272 DYNA INTERN> 658.75792 938.01162 0.00000 397.43380 322.58127 DYNA EXTERN> -1843.65340 -3718.60656 0.00000 -2543.92475 0.00000 DYNA PRESS> 0.00000 -1837.28848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 307400 614.80000 -3754.21607 2035.18404 -5789.40010 298.28198 DYNA PROP> 21.31966 -3728.04251 2093.83948 26.17356 2755.93272 DYNA INTERN> 658.75792 938.01162 0.00000 397.43380 322.58127 DYNA EXTERN> -1843.65340 -3718.60656 0.00000 -2543.92475 0.00000 DYNA PRESS> 0.00000 -1837.28848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307400 UPDECI: Nonbond update at step 307420 UPDECI: Nonbond update at step 307440 UPDECI: Nonbond update at step 307460 UPDECI: Nonbond update at step 307480 DYNA> 307500 615.00000 -3755.16874 2047.68236 -5802.85110 300.11377 DYNA PROP> 21.29022 -3736.92979 2106.72377 18.23894 3672.65021 DYNA INTERN> 681.10295 937.85471 0.00000 389.59743 302.34358 DYNA EXTERN> -1859.14887 -3709.78749 0.00000 -2544.81341 0.00000 DYNA PRESS> 0.00000 -2448.43347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307500 UPDECI: Nonbond update at step 307520 UPDECI: Nonbond update at step 307540 UPDECI: Nonbond update at step 307560 UPDECI: Nonbond update at step 307580 DYNA> 307600 615.20000 -3755.70777 1998.11278 -5753.82055 292.84872 DYNA PROP> 21.03945 -3736.74198 2056.03090 18.96579 1818.16862 DYNA INTERN> 649.45025 994.40183 0.00000 405.93194 307.92752 DYNA EXTERN> -1850.91361 -3717.17769 0.00000 -2543.44078 0.00000 DYNA PRESS> 0.00000 -1212.11241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 307600 615.20000 -3755.70777 1998.11278 -5753.82055 292.84872 DYNA PROP> 21.03945 -3735.74805 2056.03090 19.95972 1818.16862 DYNA INTERN> 649.45025 994.40183 0.00000 405.93194 307.92752 DYNA EXTERN> -1850.91361 -3717.17769 0.00000 -2543.44078 0.00000 DYNA PRESS> 0.00000 -1212.11241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307600 UPDECI: Nonbond update at step 307620 UPDECI: Nonbond update at step 307640 UPDECI: Nonbond update at step 307660 UPDECI: Nonbond update at step 307680 DYNA> 307700 615.40000 -3756.92886 2074.84735 -5831.77622 304.09515 DYNA PROP> 21.10178 -3737.29758 2132.09013 19.63128 2524.34429 DYNA INTERN> 682.60323 925.18202 0.00000 372.12670 305.20757 DYNA EXTERN> -1833.04647 -3736.30768 0.00000 -2547.54158 0.00000 DYNA PRESS> 0.00000 -1682.89620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307700 UPDECI: Nonbond update at step 307720 UPDECI: Nonbond update at step 307740 UPDECI: Nonbond update at step 307760 UPDECI: Nonbond update at step 307780 DYNA> 307800 615.60000 -3755.58569 2046.07688 -5801.66256 299.87847 DYNA PROP> 21.08809 -3736.87406 2104.22986 18.71162 1994.63854 DYNA INTERN> 655.35055 978.24513 0.00000 361.50016 330.41456 DYNA EXTERN> -1848.35930 -3742.20665 0.00000 -2536.60701 0.00000 DYNA PRESS> 0.00000 -1329.75903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 307800 615.60000 -3755.58569 2046.07688 -5801.66256 299.87847 DYNA PROP> 21.08809 -3743.27758 2104.22986 12.30810 1994.63854 DYNA INTERN> 655.35055 978.24513 0.00000 361.50016 330.41456 DYNA EXTERN> -1848.35930 -3742.20665 0.00000 -2536.60701 0.00000 DYNA PRESS> 0.00000 -1329.75903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307800 UPDECI: Nonbond update at step 307820 UPDECI: Nonbond update at step 307840 UPDECI: Nonbond update at step 307860 UPDECI: Nonbond update at step 307880 DYNA> 307900 615.80000 -3755.70294 2032.01355 -5787.71649 297.81731 DYNA PROP> 21.15580 -3736.95072 2090.12719 18.75222 2338.76301 DYNA INTERN> 679.31425 943.73273 0.00000 391.24472 293.20308 DYNA EXTERN> -1836.02717 -3707.78554 0.00000 -2551.39855 0.00000 DYNA PRESS> 0.00000 -1559.17534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 307900 UPDECI: Nonbond update at step 307920 UPDECI: Nonbond update at step 307940 UPDECI: Nonbond update at step 307960 UPDECI: Nonbond update at step 307980 DYNA> 308000 616.00000 -3756.39220 2098.27272 -5854.66491 307.52843 DYNA PROP> 20.94231 -3736.05558 2155.26985 20.33662 1577.33257 DYNA INTERN> 637.44312 958.98637 0.00000 377.01342 298.14008 DYNA EXTERN> -1863.64547 -3732.81512 0.00000 -2529.78732 0.00000 DYNA PRESS> 0.00000 -1051.55505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 616.00000 -3755.72753 2056.39072 -5812.11825 301.39009 AVER PROP> 21.08700 -3736.50541 2114.04926 19.22211 2194.42092 AVER INTERN> 662.70117 950.63075 0.00000 385.68359 308.07559 AVER EXTERN> -1846.41152 -3732.06463 0.00000 -2540.73320 0.00000 AVER PRESS> 0.00000 -1462.94728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 616.00000 1.08650 23.33745 24.01173 3.42040 FLUC PROP> 0.21937 0.35198 22.69520 1.12159 769.56263 FLUC INTERN> 18.20025 21.95955 0.00000 11.45135 12.69951 FLUC EXTERN> 17.81375 13.36110 0.00000 5.94427 0.00000 FLUC PRESS> 0.00000 513.04175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.59578777E-04 -6.59578777E-04 E AT STEP 0 : -3736.1753 -3736.1753 CORR. COEFFICIENT : -0.54095139 -0.54095139 VELOCITIES HAVE BEEN SCALED - 0.99287 OLD TEMPERATURE - 307.5284 NEW TEMPERATURE - 303.1616 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608940E-02 -1.12755508E-02 51.895086 VELOCITY : -6.33774058E-14 6.28493224E-14 3.13443315E-04 ANGULAR MOMENTUM : 10.802172 -33.141648 -2.10536844E-08 KINETIC ENERGY : 1.39216934E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 308000 616.00000 -3786.18833 2068.47658 -5854.66491 303.16143 DYNA PROP> 20.94231 -3767.19101 2125.46595 18.99732 1573.78161 DYNA INTERN> 637.44312 958.98637 0.00000 377.01342 298.14008 DYNA EXTERN> -1863.64547 -3732.81512 0.00000 -2529.78732 0.00000 DYNA PRESS> 0.00000 -1049.18774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308000 UPDECI: Nonbond update at step 308020 UPDECI: Nonbond update at step 308040 UPDECI: Nonbond update at step 308060 UPDECI: Nonbond update at step 308080 DYNA> 308100 616.20000 -3785.41179 2055.12123 -5840.53302 301.20403 DYNA PROP> 20.83819 -3765.99740 2112.11149 19.41438 1937.41807 DYNA INTERN> 652.83692 940.43087 0.00000 362.56351 304.59737 DYNA EXTERN> -1852.32556 -3717.30884 0.00000 -2531.32727 0.00000 DYNA PRESS> 0.00000 -1291.61204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308100 UPDECI: Nonbond update at step 308120 UPDECI: Nonbond update at step 308140 UPDECI: Nonbond update at step 308160 UPDECI: Nonbond update at step 308180 DYNA> 308200 616.40000 -3783.97081 2047.65330 -5831.62411 300.10951 DYNA PROP> 21.30850 -3765.73738 2105.80617 18.23343 1799.30183 DYNA INTERN> 666.34302 938.48461 0.00000 364.05872 313.28697 DYNA EXTERN> -1872.62695 -3720.33414 0.00000 -2520.83635 0.00000 DYNA PRESS> 0.00000 -1199.53455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 308200 616.40000 -3783.97081 2047.65330 -5831.62411 300.10951 DYNA PROP> 21.30850 -3767.81968 2105.80617 16.15113 1799.30183 DYNA INTERN> 666.34302 938.48461 0.00000 364.05872 313.28697 DYNA EXTERN> -1872.62695 -3720.33414 0.00000 -2520.83635 0.00000 DYNA PRESS> 0.00000 -1199.53455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308200 UPDECI: Nonbond update at step 308220 UPDECI: Nonbond update at step 308240 UPDECI: Nonbond update at step 308260 UPDECI: Nonbond update at step 308280 DYNA> 308300 616.60000 -3784.50506 2022.20768 -5806.71274 296.38014 DYNA PROP> 20.97877 -3765.47754 2079.41861 19.02752 1498.03734 DYNA INTERN> 657.67925 945.44342 0.00000 385.25610 303.86161 DYNA EXTERN> -1854.69265 -3721.02448 0.00000 -2523.23600 0.00000 DYNA PRESS> 0.00000 -998.69156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308300 UPDECI: Nonbond update at step 308320 UPDECI: Nonbond update at step 308340 UPDECI: Nonbond update at step 308360 UPDECI: Nonbond update at step 308380 DYNA> 308400 616.80000 -3784.80492 2006.31270 -5791.11763 294.05053 DYNA PROP> 20.95746 -3766.22727 2063.32915 18.57765 1974.37443 DYNA INTERN> 662.24874 1000.38267 0.00000 376.40169 298.25006 DYNA EXTERN> -1867.52398 -3714.67632 0.00000 -2546.20050 0.00000 DYNA PRESS> 0.00000 -1316.24962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 308400 616.80000 -3784.80492 2006.31270 -5791.11763 294.05053 DYNA PROP> 20.95746 -3770.37079 2063.32915 14.43414 1974.37443 DYNA INTERN> 662.24874 1000.38267 0.00000 376.40169 298.25006 DYNA EXTERN> -1867.52398 -3714.67632 0.00000 -2546.20050 0.00000 DYNA PRESS> 0.00000 -1316.24962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308400 UPDECI: Nonbond update at step 308420 UPDECI: Nonbond update at step 308440 UPDECI: Nonbond update at step 308460 UPDECI: Nonbond update at step 308480 DYNA> 308500 617.00000 -3785.84066 2072.30304 -5858.14370 303.72225 DYNA PROP> 20.82070 -3766.37477 2128.88149 19.46589 1306.71620 DYNA INTERN> 623.86784 932.72355 0.00000 359.28132 287.61814 DYNA EXTERN> -1808.92640 -3708.24328 0.00000 -2544.46488 0.00000 DYNA PRESS> 0.00000 -871.14413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308500 UPDECI: Nonbond update at step 308520 UPDECI: Nonbond update at step 308540 UPDECI: Nonbond update at step 308560 UPDECI: Nonbond update at step 308580 DYNA> 308600 617.20000 -3787.16611 2031.83547 -5819.00158 297.79121 DYNA PROP> 20.97837 -3767.02560 2088.05180 20.14051 2897.31467 DYNA INTERN> 670.52499 911.56243 0.00000 365.74477 304.11091 DYNA EXTERN> -1864.25599 -3666.42355 0.00000 -2540.26514 0.00000 DYNA PRESS> 0.00000 -1931.54311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 308600 617.20000 -3787.16611 2031.83547 -5819.00158 297.79121 DYNA PROP> 20.97837 -3768.84222 2088.05180 18.32389 2897.31467 DYNA INTERN> 670.52499 911.56243 0.00000 365.74477 304.11091 DYNA EXTERN> -1864.25599 -3666.42355 0.00000 -2540.26514 0.00000 DYNA PRESS> 0.00000 -1931.54311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308600 UPDECI: Nonbond update at step 308620 UPDECI: Nonbond update at step 308640 UPDECI: Nonbond update at step 308660 UPDECI: Nonbond update at step 308680 DYNA> 308700 617.40000 -3784.44311 2054.30492 -5838.74803 301.08439 DYNA PROP> 21.25117 -3766.10567 2112.66080 18.33744 2458.65865 DYNA INTERN> 659.07936 924.99664 0.00000 373.30076 306.55028 DYNA EXTERN> -1856.51895 -3717.21283 0.00000 -2528.94327 0.00000 DYNA PRESS> 0.00000 -1639.10577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308700 UPDECI: Nonbond update at step 308720 UPDECI: Nonbond update at step 308740 UPDECI: Nonbond update at step 308760 UPDECI: Nonbond update at step 308780 DYNA> 308800 617.60000 -3785.02946 2050.75259 -5835.78205 300.56375 DYNA PROP> 21.32411 -3765.15817 2108.23330 19.87129 1782.26433 DYNA INTERN> 694.43203 899.61560 0.00000 386.74468 307.03073 DYNA EXTERN> -1871.35567 -3721.95175 0.00000 -2530.29767 0.00000 DYNA PRESS> 0.00000 -1188.17622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 308800 617.60000 -3785.02946 2050.75259 -5835.78205 300.56375 DYNA PROP> 21.32411 -3765.53545 2108.23330 19.49402 1782.26433 DYNA INTERN> 694.43203 899.61560 0.00000 386.74468 307.03073 DYNA EXTERN> -1871.35567 -3721.95175 0.00000 -2530.29767 0.00000 DYNA PRESS> 0.00000 -1188.17622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308800 UPDECI: Nonbond update at step 308820 UPDECI: Nonbond update at step 308840 UPDECI: Nonbond update at step 308860 UPDECI: Nonbond update at step 308880 DYNA> 308900 617.80000 -3786.52324 2072.20697 -5858.73021 303.70816 DYNA PROP> 20.93745 -3765.18153 2128.23409 21.34171 1748.65082 DYNA INTERN> 658.35499 929.11890 0.00000 356.80252 289.45338 DYNA EXTERN> -1834.63663 -3725.65614 0.00000 -2532.16722 0.00000 DYNA PRESS> 0.00000 -1165.76721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 308900 UPDECI: Nonbond update at step 308920 UPDECI: Nonbond update at step 308940 UPDECI: Nonbond update at step 308960 UPDECI: Nonbond update at step 308980 DYNA> 309000 618.00000 -3785.63336 2032.63891 -5818.27227 297.90896 DYNA PROP> 20.93158 -3765.73450 2090.11454 19.89886 1629.00873 DYNA INTERN> 647.71244 958.51597 0.00000 381.24158 320.39714 DYNA EXTERN> -1861.51207 -3715.93570 0.00000 -2548.69163 0.00000 DYNA PRESS> 0.00000 -1086.00582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 618.00000 -3785.06608 2040.29307 -5825.35915 299.03078 AVER PROP> 21.05507 -3765.93878 2097.68775 19.12730 2053.69014 AVER INTERN> 660.47797 944.45859 0.00000 375.84540 303.43834 AVER EXTERN> -1859.23135 -3714.77578 0.00000 -2535.57233 0.00000 AVER PRESS> 0.00000 -1369.12676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 618.00000 1.24093 25.33847 26.06477 3.71367 FLUC PROP> 0.23010 0.58447 24.72090 1.23127 729.99055 FLUC INTERN> 17.10122 21.80020 0.00000 12.51074 11.29212 FLUC EXTERN> 17.35631 19.27423 0.00000 10.32834 0.00000 FLUC PRESS> 0.00000 486.66037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.45410065E-04 6.45410065E-04 E AT STEP 0 : -3766.2618 -3766.2618 CORR. COEFFICIENT : 0.31877517 0.31877517 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 309000 618.00000 -3785.63336 2032.63891 -5818.27227 297.90896 DYNA PROP> 20.93158 -3771.56173 2090.11454 14.07163 1629.00873 DYNA INTERN> 647.71244 958.51597 0.00000 381.24158 320.39714 DYNA EXTERN> -1861.51207 -3715.93570 0.00000 -2548.69163 0.00000 DYNA PRESS> 0.00000 -1086.00582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309000 UPDECI: Nonbond update at step 309020 UPDECI: Nonbond update at step 309040 UPDECI: Nonbond update at step 309060 UPDECI: Nonbond update at step 309080 DYNA> 309100 618.20000 -3786.06470 2057.21260 -5843.27730 301.51055 DYNA PROP> 21.08163 -3765.49064 2114.74155 20.57406 1755.39023 DYNA INTERN> 660.84107 921.21847 0.00000 390.12238 301.92958 DYNA EXTERN> -1845.43681 -3726.40081 0.00000 -2545.55119 0.00000 DYNA PRESS> 0.00000 -1170.26015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309100 UPDECI: Nonbond update at step 309120 UPDECI: Nonbond update at step 309140 UPDECI: Nonbond update at step 309160 UPDECI: Nonbond update at step 309180 DYNA> 309200 618.40000 -3783.85118 2039.95720 -5823.80837 298.98155 DYNA PROP> 21.31327 -3765.59799 2099.47465 18.25319 1646.06073 DYNA INTERN> 674.36481 966.04912 0.00000 385.26256 282.45379 DYNA EXTERN> -1875.07644 -3714.22147 0.00000 -2542.64074 0.00000 DYNA PRESS> 0.00000 -1097.37382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 309200 618.40000 -3783.85118 2039.95720 -5823.80837 298.98155 DYNA PROP> 21.31327 -3756.54842 2099.47465 27.30276 1646.06073 DYNA INTERN> 674.36481 966.04912 0.00000 385.26256 282.45379 DYNA EXTERN> -1875.07644 -3714.22147 0.00000 -2542.64074 0.00000 DYNA PRESS> 0.00000 -1097.37382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309200 UPDECI: Nonbond update at step 309220 UPDECI: Nonbond update at step 309240 UPDECI: Nonbond update at step 309260 UPDECI: Nonbond update at step 309280 DYNA> 309300 618.60000 -3785.80864 2044.00001 -5829.80865 299.57408 DYNA PROP> 21.12433 -3765.75022 2101.90414 20.05843 745.30098 DYNA INTERN> 639.17986 933.84366 0.00000 381.64334 320.29212 DYNA EXTERN> -1837.70441 -3724.05239 0.00000 -2543.01083 0.00000 DYNA PRESS> 0.00000 -496.86732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309300 UPDECI: Nonbond update at step 309320 UPDECI: Nonbond update at step 309340 UPDECI: Nonbond update at step 309360 UPDECI: Nonbond update at step 309380 DYNA> 309400 618.80000 -3784.23276 2005.97510 -5790.20786 294.00105 DYNA PROP> 21.43884 -3765.37015 2065.13950 18.86261 2749.17566 DYNA INTERN> 683.95437 949.39328 0.00000 382.35852 315.96410 DYNA EXTERN> -1875.37959 -3706.07686 0.00000 -2540.42167 0.00000 DYNA PRESS> 0.00000 -1832.78377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 309400 618.80000 -3784.23276 2005.97510 -5790.20786 294.00105 DYNA PROP> 21.43884 -3769.42339 2065.13950 14.80937 2749.17566 DYNA INTERN> 683.95437 949.39328 0.00000 382.35852 315.96410 DYNA EXTERN> -1875.37959 -3706.07686 0.00000 -2540.42167 0.00000 DYNA PRESS> 0.00000 -1832.78377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309400 UPDECI: Nonbond update at step 309420 UPDECI: Nonbond update at step 309440 UPDECI: Nonbond update at step 309460 UPDECI: Nonbond update at step 309480 DYNA> 309500 619.00000 -3785.11652 2027.16138 -5812.27790 297.10616 DYNA PROP> 21.07182 -3764.91320 2084.87527 20.20332 2788.20405 DYNA INTERN> 672.51748 933.82739 0.00000 390.72412 293.10574 DYNA EXTERN> -1858.52202 -3700.86375 0.00000 -2543.06686 0.00000 DYNA PRESS> 0.00000 -1858.80270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309500 UPDECI: Nonbond update at step 309520 UPDECI: Nonbond update at step 309540 UPDECI: Nonbond update at step 309560 UPDECI: Nonbond update at step 309580 DYNA> 309600 619.20000 -3786.50541 2057.75657 -5844.26198 301.59028 DYNA PROP> 20.86337 -3764.85898 2114.08263 21.64643 2238.75175 DYNA INTERN> 658.58471 946.55797 0.00000 386.18704 290.10572 DYNA EXTERN> -1858.43359 -3728.16147 0.00000 -2539.10236 0.00000 DYNA PRESS> 0.00000 -1492.50117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 309600 619.20000 -3786.50541 2057.75657 -5844.26198 301.59028 DYNA PROP> 20.86337 -3761.93560 2114.08263 24.56981 2238.75175 DYNA INTERN> 658.58471 946.55797 0.00000 386.18704 290.10572 DYNA EXTERN> -1858.43359 -3728.16147 0.00000 -2539.10236 0.00000 DYNA PRESS> 0.00000 -1492.50117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309600 UPDECI: Nonbond update at step 309620 UPDECI: Nonbond update at step 309640 UPDECI: Nonbond update at step 309660 UPDECI: Nonbond update at step 309680 DYNA> 309700 619.40000 -3785.83688 2026.02287 -5811.85974 296.93930 DYNA PROP> 20.84431 -3765.10810 2082.57911 20.72877 1904.25599 DYNA INTERN> 643.33825 975.88449 0.00000 373.20100 292.10685 DYNA EXTERN> -1855.03497 -3693.84653 0.00000 -2547.50883 0.00000 DYNA PRESS> 0.00000 -1269.50399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309700 UPDECI: Nonbond update at step 309720 UPDECI: Nonbond update at step 309740 UPDECI: Nonbond update at step 309760 UPDECI: Nonbond update at step 309780 DYNA> 309800 619.60000 -3785.19177 2029.66196 -5814.85373 297.47265 DYNA PROP> 20.84654 -3764.56870 2086.43028 20.62307 1527.70613 DYNA INTERN> 650.62489 906.06484 0.00000 400.40258 299.68580 DYNA EXTERN> -1816.27482 -3712.34224 0.00000 -2543.01478 0.00000 DYNA PRESS> 0.00000 -1018.47075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 309800 619.60000 -3785.19177 2029.66196 -5814.85373 297.47265 DYNA PROP> 20.84654 -3764.38127 2086.43028 20.81051 1527.70613 DYNA INTERN> 650.62489 906.06484 0.00000 400.40258 299.68580 DYNA EXTERN> -1816.27482 -3712.34224 0.00000 -2543.01478 0.00000 DYNA PRESS> 0.00000 -1018.47075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309800 UPDECI: Nonbond update at step 309820 UPDECI: Nonbond update at step 309840 UPDECI: Nonbond update at step 309860 UPDECI: Nonbond update at step 309880 DYNA> 309900 619.80000 -3784.46972 2055.50529 -5839.97501 301.26032 DYNA PROP> 21.09032 -3765.15894 2113.37826 19.31078 2648.49883 DYNA INTERN> 678.43852 941.28719 0.00000 371.61788 294.22628 DYNA EXTERN> -1849.53669 -3726.02688 0.00000 -2549.98130 0.00000 DYNA PRESS> 0.00000 -1765.66589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 309900 UPDECI: Nonbond update at step 309920 UPDECI: Nonbond update at step 309940 UPDECI: Nonbond update at step 309960 UPDECI: Nonbond update at step 309980 DYNA> 310000 620.00000 -3784.18547 2048.75929 -5832.94476 300.27161 DYNA PROP> 21.05463 -3764.42886 2106.11819 19.75662 2057.09096 DYNA INTERN> 665.01090 932.96880 0.00000 366.18737 293.70108 DYNA EXTERN> -1826.07762 -3726.80485 0.00000 -2537.93045 0.00000 DYNA PRESS> 0.00000 -1371.39397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 620.00000 -3784.64972 2037.07318 -5821.72289 298.55886 AVER PROP> 21.19361 -3765.25329 2095.26120 19.39643 2079.55543 AVER INTERN> 667.73599 937.50232 0.00000 382.16502 300.28876 AVER EXTERN> -1848.58257 -3716.62010 0.00000 -2544.21232 0.00000 AVER PRESS> 0.00000 -1386.37029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 620.00000 1.24640 25.22831 26.05676 3.69753 FLUC PROP> 0.24398 0.37908 24.58695 1.28749 702.20196 FLUC INTERN> 18.31456 19.66291 0.00000 13.92291 11.24344 FLUC EXTERN> 18.40116 18.30752 0.00000 6.24288 0.00000 FLUC PRESS> 0.00000 468.13464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.57117344E-04 8.57117344E-04 E AT STEP 0 : -3765.6823 -3765.6823 CORR. COEFFICIENT : 0.65270791 0.65270791 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 310000 620.00000 -3784.18547 2048.75929 -5832.94476 300.27161 DYNA PROP> 21.05463 -3767.55727 2106.11819 16.62821 2057.09096 DYNA INTERN> 665.01090 932.96880 0.00000 366.18737 293.70108 DYNA EXTERN> -1826.07762 -3726.80485 0.00000 -2537.93045 0.00000 DYNA PRESS> 0.00000 -1371.39397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310000 UPDECI: Nonbond update at step 310020 UPDECI: Nonbond update at step 310040 UPDECI: Nonbond update at step 310060 UPDECI: Nonbond update at step 310080 DYNA> 310100 620.20000 -3784.45068 2050.43766 -5834.88834 300.51760 DYNA PROP> 21.17896 -3764.90966 2108.19898 19.54102 1199.28867 DYNA INTERN> 665.15677 916.56193 0.00000 371.00309 289.06446 DYNA EXTERN> -1795.00877 -3737.83811 0.00000 -2543.82771 0.00000 DYNA PRESS> 0.00000 -799.52578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310100 UPDECI: Nonbond update at step 310120 UPDECI: Nonbond update at step 310140 UPDECI: Nonbond update at step 310160 UPDECI: Nonbond update at step 310180 DYNA> 310200 620.40000 -3785.73522 2049.78626 -5835.52147 300.42212 DYNA PROP> 20.86666 -3764.76093 2106.22974 20.97428 2764.01065 DYNA INTERN> 654.14174 945.13510 0.00000 373.27093 290.75854 DYNA EXTERN> -1835.85798 -3708.66627 0.00000 -2554.30352 0.00000 DYNA PRESS> 0.00000 -1842.67376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 310200 620.40000 -3785.73522 2049.78626 -5835.52147 300.42212 DYNA PROP> 20.86666 -3764.26717 2106.22974 21.46804 2764.01065 DYNA INTERN> 654.14174 945.13510 0.00000 373.27093 290.75854 DYNA EXTERN> -1835.85798 -3708.66627 0.00000 -2554.30352 0.00000 DYNA PRESS> 0.00000 -1842.67376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310200 UPDECI: Nonbond update at step 310220 UPDECI: Nonbond update at step 310240 UPDECI: Nonbond update at step 310260 UPDECI: Nonbond update at step 310280 DYNA> 310300 620.60000 -3782.57466 2016.21593 -5798.79059 295.50197 DYNA PROP> 21.51599 -3765.46853 2075.91380 17.10613 2331.96243 DYNA INTERN> 666.15718 964.09886 0.00000 385.90853 311.91417 DYNA EXTERN> -1862.40452 -3698.09109 0.00000 -2566.37372 0.00000 DYNA PRESS> 0.00000 -1554.64162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310300 UPDECI: Nonbond update at step 310320 UPDECI: Nonbond update at step 310340 UPDECI: Nonbond update at step 310360 UPDECI: Nonbond update at step 310380 DYNA> 310400 620.80000 -3785.34826 2027.49835 -5812.84661 297.15555 DYNA PROP> 20.87708 -3765.25650 2084.33064 20.09176 2439.06976 DYNA INTERN> 658.80372 915.30936 0.00000 397.33736 307.89546 DYNA EXTERN> -1801.87318 -3733.91552 0.00000 -2556.40381 0.00000 DYNA PRESS> 0.00000 -1626.04650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 310400 620.80000 -3785.34826 2027.49835 -5812.84661 297.15555 DYNA PROP> 20.87708 -3763.73164 2084.33064 21.61662 2439.06976 DYNA INTERN> 658.80372 915.30936 0.00000 397.33736 307.89546 DYNA EXTERN> -1801.87318 -3733.91552 0.00000 -2556.40381 0.00000 DYNA PRESS> 0.00000 -1626.04650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310400 UPDECI: Nonbond update at step 310420 UPDECI: Nonbond update at step 310440 UPDECI: Nonbond update at step 310460 UPDECI: Nonbond update at step 310480 DYNA> 310500 621.00000 -3781.05361 1998.32912 -5779.38273 292.88043 DYNA PROP> 21.67883 -3765.61973 2059.29751 15.43388 3675.61637 DYNA INTERN> 714.14311 930.93172 0.00000 380.54021 287.92258 DYNA EXTERN> -1806.94723 -3716.85095 0.00000 -2569.12218 0.00000 DYNA PRESS> 0.00000 -2450.41092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310500 UPDECI: Nonbond update at step 310520 UPDECI: Nonbond update at step 310540 UPDECI: Nonbond update at step 310560 UPDECI: Nonbond update at step 310580 DYNA> 310600 621.20000 -3784.91297 2010.67166 -5795.58463 294.68939 DYNA PROP> 20.99597 -3765.47801 2067.84628 19.43496 733.15772 DYNA INTERN> 640.78491 924.64150 0.00000 394.24551 331.36067 DYNA EXTERN> -1814.97625 -3697.85361 0.00000 -2573.78736 0.00000 DYNA PRESS> 0.00000 -488.77181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 310600 621.20000 -3784.91297 2010.67166 -5795.58463 294.68939 DYNA PROP> 20.99597 -3765.17699 2067.84628 19.73598 733.15772 DYNA INTERN> 640.78491 924.64150 0.00000 394.24551 331.36067 DYNA EXTERN> -1814.97625 -3697.85361 0.00000 -2573.78736 0.00000 DYNA PRESS> 0.00000 -488.77181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310600 UPDECI: Nonbond update at step 310620 UPDECI: Nonbond update at step 310640 UPDECI: Nonbond update at step 310660 UPDECI: Nonbond update at step 310680 DYNA> 310700 621.40000 -3785.07483 2060.03354 -5845.10837 301.92399 DYNA PROP> 20.91300 -3765.29945 2116.98151 19.77539 1784.15277 DYNA INTERN> 657.21224 880.45118 0.00000 385.33895 291.33457 DYNA EXTERN> -1798.10798 -3682.69660 0.00000 -2578.64073 0.00000 DYNA PRESS> 0.00000 -1189.43518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310700 UPDECI: Nonbond update at step 310720 UPDECI: Nonbond update at step 310740 UPDECI: Nonbond update at step 310760 UPDECI: Nonbond update at step 310780 DYNA> 310800 621.60000 -3786.09218 2033.50107 -5819.59324 298.03532 DYNA PROP> 20.47851 -3765.06806 2088.91491 21.02412 3009.11870 DYNA INTERN> 636.66698 954.07513 0.00000 386.85084 301.77569 DYNA EXTERN> -1864.09082 -3654.06581 0.00000 -2580.80525 0.00000 DYNA PRESS> 0.00000 -2006.07913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 310800 621.60000 -3786.09218 2033.50107 -5819.59324 298.03532 DYNA PROP> 20.47851 -3772.76126 2088.91491 13.33091 3009.11870 DYNA INTERN> 636.66698 954.07513 0.00000 386.85084 301.77569 DYNA EXTERN> -1864.09082 -3654.06581 0.00000 -2580.80525 0.00000 DYNA PRESS> 0.00000 -2006.07913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310800 UPDECI: Nonbond update at step 310820 UPDECI: Nonbond update at step 310840 UPDECI: Nonbond update at step 310860 UPDECI: Nonbond update at step 310880 DYNA> 310900 621.80000 -3783.48038 2020.24647 -5803.72686 296.09270 DYNA PROP> 21.20155 -3765.33283 2078.60895 18.14756 1390.61964 DYNA INTERN> 662.77416 959.19302 0.00000 370.45417 295.33931 DYNA EXTERN> -1833.37326 -3700.27415 0.00000 -2557.84011 0.00000 DYNA PRESS> 0.00000 -927.07976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310900 UPDECI: Nonbond update at step 310920 UPDECI: Nonbond update at step 310940 UPDECI: Nonbond update at step 310960 UPDECI: Nonbond update at step 310980 DYNA> 311000 622.00000 -3783.67176 2021.32838 -5805.00013 296.25126 DYNA PROP> 20.95119 -3765.05048 2079.24454 18.62128 1566.55858 DYNA INTERN> 655.76062 929.29184 0.00000 395.71703 301.81811 DYNA EXTERN> -1837.61271 -3678.31756 0.00000 -2571.65748 0.00000 DYNA PRESS> 0.00000 -1044.37239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 622.00000 -3784.34103 2026.21609 -5810.55712 296.96762 AVER PROP> 21.08248 -3765.11139 2083.90576 19.22964 2110.25632 AVER INTERN> 662.10576 939.55638 0.00000 382.54221 299.82648 AVER EXTERN> -1823.63483 -3707.20161 0.00000 -2563.75150 0.00000 AVER PRESS> 0.00000 -1406.83754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 622.00000 1.26495 26.75749 27.56273 3.92165 FLUC PROP> 0.25611 0.28117 26.07343 1.36334 803.24497 FLUC INTERN> 18.77357 22.79178 0.00000 13.33069 12.85335 FLUC EXTERN> 19.17158 20.45967 0.00000 12.20821 0.00000 FLUC PRESS> 0.00000 535.49665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.84135825E-04 -2.84135825E-04 E AT STEP 0 : -3764.9692 -3764.9692 CORR. COEFFICIENT : -0.29171816 -0.29171816 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 311000 622.00000 -3783.67176 2021.32838 -5805.00013 296.25126 DYNA PROP> 20.95119 -3766.52741 2079.24454 17.14435 1566.55858 DYNA INTERN> 655.76062 929.29184 0.00000 395.71703 301.81811 DYNA EXTERN> -1837.61271 -3678.31756 0.00000 -2571.65748 0.00000 DYNA PRESS> 0.00000 -1044.37239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311000 UPDECI: Nonbond update at step 311020 UPDECI: Nonbond update at step 311040 UPDECI: Nonbond update at step 311060 UPDECI: Nonbond update at step 311080 DYNA> 311100 622.20000 -3786.75035 2027.18284 -5813.93319 297.10931 DYNA PROP> 20.78641 -3765.38034 2083.29974 21.37001 2625.95640 DYNA INTERN> 646.14946 945.88422 0.00000 396.71900 291.46948 DYNA EXTERN> -1833.81639 -3685.50505 0.00000 -2574.83391 0.00000 DYNA PRESS> 0.00000 -1750.63760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311100 UPDECI: Nonbond update at step 311120 UPDECI: Nonbond update at step 311140 UPDECI: Nonbond update at step 311160 UPDECI: Nonbond update at step 311180 DYNA> 311200 622.40000 -3781.01505 1976.63790 -5757.65295 289.70131 DYNA PROP> 21.66403 -3765.13433 2037.58460 15.88072 2259.79075 DYNA INTERN> 721.55994 936.28149 0.00000 375.19405 291.92349 DYNA EXTERN> -1806.09861 -3713.69499 0.00000 -2562.81832 0.00000 DYNA PRESS> 0.00000 -1506.52717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 311200 622.40000 -3781.01505 1976.63790 -5757.65295 289.70131 DYNA PROP> 21.66403 -3766.20251 2037.58460 14.81254 2259.79075 DYNA INTERN> 721.55994 936.28149 0.00000 375.19405 291.92349 DYNA EXTERN> -1806.09861 -3713.69499 0.00000 -2562.81832 0.00000 DYNA PRESS> 0.00000 -1506.52717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311200 UPDECI: Nonbond update at step 311220 UPDECI: Nonbond update at step 311240 UPDECI: Nonbond update at step 311260 UPDECI: Nonbond update at step 311280 DYNA> 311300 622.60000 -3784.63480 2036.44517 -5821.07997 298.46682 DYNA PROP> 20.90926 -3765.16697 2093.12412 19.46783 2021.60926 DYNA INTERN> 641.26267 910.03743 0.00000 416.22002 283.31385 DYNA EXTERN> -1777.73409 -3726.95722 0.00000 -2567.22264 0.00000 DYNA PRESS> 0.00000 -1347.73951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311300 UPDECI: Nonbond update at step 311320 UPDECI: Nonbond update at step 311340 UPDECI: Nonbond update at step 311360 UPDECI: Nonbond update at step 311380 DYNA> 311400 622.80000 -3782.94036 2028.28752 -5811.22787 297.27121 DYNA PROP> 21.04134 -3764.61002 2086.57930 18.33034 20.75346 DYNA INTERN> 642.97726 943.75444 0.00000 394.13885 284.79973 DYNA EXTERN> -1809.67759 -3712.37503 0.00000 -2554.84553 0.00000 DYNA PRESS> 0.00000 -13.83564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 311400 622.80000 -3782.94036 2028.28752 -5811.22787 297.27121 DYNA PROP> 21.04134 -3759.45775 2086.57930 23.48261 20.75346 DYNA INTERN> 642.97726 943.75444 0.00000 394.13885 284.79973 DYNA EXTERN> -1809.67759 -3712.37503 0.00000 -2554.84553 0.00000 DYNA PRESS> 0.00000 -13.83564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311400 UPDECI: Nonbond update at step 311420 UPDECI: Nonbond update at step 311440 UPDECI: Nonbond update at step 311460 UPDECI: Nonbond update at step 311480 DYNA> 311500 623.00000 -3784.24531 2019.52864 -5803.77395 295.98749 DYNA PROP> 21.20709 -3765.90017 2078.03434 18.34514 1491.96205 DYNA INTERN> 656.31574 914.96320 0.00000 398.22059 307.48223 DYNA EXTERN> -1809.35434 -3705.41269 0.00000 -2565.98868 0.00000 DYNA PRESS> 0.00000 -994.64137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311500 UPDECI: Nonbond update at step 311520 UPDECI: Nonbond update at step 311540 UPDECI: Nonbond update at step 311560 UPDECI: Nonbond update at step 311580 DYNA> 311600 623.20000 -3785.14164 2050.81406 -5835.95571 300.57276 DYNA PROP> 20.89148 -3764.66116 2107.95670 20.48049 2889.51243 DYNA INTERN> 642.34555 951.39999 0.00000 377.39460 301.00387 DYNA EXTERN> -1832.98771 -3709.83896 0.00000 -2565.27305 0.00000 DYNA PRESS> 0.00000 -1926.34162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 311600 623.20000 -3785.14164 2050.81406 -5835.95571 300.57276 DYNA PROP> 20.89148 -3762.96020 2107.95670 22.18144 2889.51243 DYNA INTERN> 642.34555 951.39999 0.00000 377.39460 301.00387 DYNA EXTERN> -1832.98771 -3709.83896 0.00000 -2565.27305 0.00000 DYNA PRESS> 0.00000 -1926.34162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311600 UPDECI: Nonbond update at step 311620 UPDECI: Nonbond update at step 311640 UPDECI: Nonbond update at step 311660 UPDECI: Nonbond update at step 311680 DYNA> 311700 623.40000 -3782.47486 1991.87593 -5774.35079 291.93463 DYNA PROP> 21.17912 -3764.65038 2050.30119 17.82448 1540.20661 DYNA INTERN> 680.88223 934.32962 0.00000 384.51610 309.73099 DYNA EXTERN> -1811.22252 -3706.53703 0.00000 -2566.05018 0.00000 DYNA PRESS> 0.00000 -1026.80441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311700 UPDECI: Nonbond update at step 311720 UPDECI: Nonbond update at step 311740 UPDECI: Nonbond update at step 311760 UPDECI: Nonbond update at step 311780 DYNA> 311800 623.60000 -3783.09469 2012.54668 -5795.64137 294.96419 DYNA PROP> 21.27804 -3764.06109 2070.83428 19.03360 942.53767 DYNA INTERN> 659.52715 925.64391 0.00000 385.16166 286.79760 DYNA EXTERN> -1800.62662 -3701.25657 0.00000 -2550.88852 0.00000 DYNA PRESS> 0.00000 -628.35845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 311800 623.60000 -3783.09469 2012.54668 -5795.64137 294.96419 DYNA PROP> 21.27804 -3765.04349 2070.83428 18.05120 942.53767 DYNA INTERN> 659.52715 925.64391 0.00000 385.16166 286.79760 DYNA EXTERN> -1800.62662 -3701.25657 0.00000 -2550.88852 0.00000 DYNA PRESS> 0.00000 -628.35845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311800 UPDECI: Nonbond update at step 311820 UPDECI: Nonbond update at step 311840 UPDECI: Nonbond update at step 311860 UPDECI: Nonbond update at step 311880 DYNA> 311900 623.80000 -3782.34735 2004.43842 -5786.78576 293.77583 DYNA PROP> 21.36840 -3764.10901 2063.04140 18.23834 3120.21668 DYNA INTERN> 697.56834 902.39601 0.00000 382.48630 300.90866 DYNA EXTERN> -1802.93056 -3708.56525 0.00000 -2558.64926 0.00000 DYNA PRESS> 0.00000 -2080.14445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 311900 UPDECI: Nonbond update at step 311920 UPDECI: Nonbond update at step 311940 UPDECI: Nonbond update at step 311960 UPDECI: Nonbond update at step 311980 DYNA> 312000 624.00000 -3781.05508 1987.63125 -5768.68633 291.31252 DYNA PROP> 21.41841 -3763.84346 2046.84507 17.21162 1254.43819 DYNA INTERN> 682.20544 955.91919 0.00000 374.90132 300.52056 DYNA EXTERN> -1820.40057 -3702.51074 0.00000 -2559.32153 0.00000 DYNA PRESS> 0.00000 -836.29213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 624.00000 -3783.99802 2026.85005 -5810.84807 297.06053 AVER PROP> 21.08442 -3764.77756 2084.51085 19.22045 2095.13627 AVER INTERN> 659.69181 939.17975 0.00000 383.54913 299.08596 AVER EXTERN> -1818.45456 -3709.39499 0.00000 -2564.50517 0.00000 AVER PRESS> 0.00000 -1396.75751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 624.00000 1.29502 24.57276 25.31684 3.60145 FLUC PROP> 0.23615 0.59720 23.86497 1.27158 822.12983 FLUC INTERN> 18.24131 21.59736 0.00000 15.76817 11.91419 FLUC EXTERN> 16.87219 16.71117 0.00000 7.88727 0.00000 FLUC PRESS> 0.00000 548.08655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50676871E-03 1.50676871E-03 E AT STEP 0 : -3765.5317 -3765.5317 CORR. COEFFICIENT : 0.72834815 0.72834815 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 312000 624.00000 -3781.05508 1987.63125 -5768.68633 291.31252 DYNA PROP> 21.41841 -3758.99412 2046.84507 22.06096 1254.43819 DYNA INTERN> 682.20544 955.91919 0.00000 374.90132 300.52056 DYNA EXTERN> -1820.40057 -3702.51074 0.00000 -2559.32153 0.00000 DYNA PRESS> 0.00000 -836.29213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312000 UPDECI: Nonbond update at step 312020 UPDECI: Nonbond update at step 312040 UPDECI: Nonbond update at step 312060 UPDECI: Nonbond update at step 312080 DYNA> 312100 624.20000 -3782.23424 2042.56213 -5824.79638 299.36334 DYNA PROP> 21.11999 -3763.19772 2100.16112 19.03652 1501.67445 DYNA INTERN> 662.28216 943.15960 0.00000 368.12821 292.99387 DYNA EXTERN> -1798.74362 -3731.46072 0.00000 -2561.15588 0.00000 DYNA PRESS> 0.00000 -1001.11630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312100 UPDECI: Nonbond update at step 312120 UPDECI: Nonbond update at step 312140 UPDECI: Nonbond update at step 312160 UPDECI: Nonbond update at step 312180 DYNA> 312200 624.40000 -3781.47482 2037.43471 -5818.90953 298.61185 DYNA PROP> 21.35925 -3763.82024 2096.30402 17.65458 2112.36069 DYNA INTERN> 664.70601 920.60806 0.00000 383.15848 307.21668 DYNA EXTERN> -1820.61165 -3703.49936 0.00000 -2570.48775 0.00000 DYNA PRESS> 0.00000 -1408.24046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 312200 624.40000 -3781.47482 2037.43471 -5818.90953 298.61185 DYNA PROP> 21.35925 -3768.39167 2096.30402 13.08315 2112.36069 DYNA INTERN> 664.70601 920.60806 0.00000 383.15848 307.21668 DYNA EXTERN> -1820.61165 -3703.49936 0.00000 -2570.48775 0.00000 DYNA PRESS> 0.00000 -1408.24046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312200 UPDECI: Nonbond update at step 312220 UPDECI: Nonbond update at step 312240 UPDECI: Nonbond update at step 312260 UPDECI: Nonbond update at step 312280 DYNA> 312300 624.60000 -3780.27357 1991.02587 -5771.29945 291.81005 DYNA PROP> 21.14481 -3762.85187 2049.90268 17.42170 764.39087 DYNA INTERN> 649.32274 938.62685 0.00000 393.72534 325.57443 DYNA EXTERN> -1839.70610 -3671.63124 0.00000 -2567.21148 0.00000 DYNA PRESS> 0.00000 -509.59391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312300 UPDECI: Nonbond update at step 312320 UPDECI: Nonbond update at step 312340 UPDECI: Nonbond update at step 312360 UPDECI: Nonbond update at step 312380 DYNA> 312400 624.80000 -3781.12259 1998.79841 -5779.92099 292.94921 DYNA PROP> 21.39364 -3763.01400 2057.69216 18.10859 1901.84620 DYNA INTERN> 679.20761 951.86920 0.00000 369.63735 326.84038 DYNA EXTERN> -1798.58835 -3760.33318 0.00000 -2548.55401 0.00000 DYNA PRESS> 0.00000 -1267.89747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 312400 624.80000 -3781.12259 1998.79841 -5779.92099 292.94921 DYNA PROP> 21.39364 -3755.14885 2057.69216 25.97374 1901.84620 DYNA INTERN> 679.20761 951.86920 0.00000 369.63735 326.84038 DYNA EXTERN> -1798.58835 -3760.33318 0.00000 -2548.55401 0.00000 DYNA PRESS> 0.00000 -1267.89747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312400 UPDECI: Nonbond update at step 312420 UPDECI: Nonbond update at step 312440 UPDECI: Nonbond update at step 312460 UPDECI: Nonbond update at step 312480 DYNA> 312500 625.00000 -3782.62723 2006.84615 -5789.47338 294.12871 DYNA PROP> 21.12777 -3762.74307 2064.56290 19.88416 707.21674 DYNA INTERN> 662.43826 951.44614 0.00000 376.66896 296.01597 DYNA EXTERN> -1797.89720 -3724.20709 0.00000 -2553.93842 0.00000 DYNA PRESS> 0.00000 -471.47782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312500 UPDECI: Nonbond update at step 312520 UPDECI: Nonbond update at step 312540 UPDECI: Nonbond update at step 312560 UPDECI: Nonbond update at step 312580 DYNA> 312600 625.20000 -3783.26937 2045.76333 -5829.03270 299.83251 DYNA PROP> 21.12714 -3762.94696 2103.38674 20.32241 4015.34131 DYNA INTERN> 697.26341 917.21543 0.00000 378.30484 290.10169 DYNA EXTERN> -1839.75616 -3705.40433 0.00000 -2566.75757 0.00000 DYNA PRESS> 0.00000 -2676.89420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 312600 625.20000 -3783.26937 2045.76333 -5829.03270 299.83251 DYNA PROP> 21.12714 -3768.13448 2103.38674 15.13489 4015.34131 DYNA INTERN> 697.26341 917.21543 0.00000 378.30484 290.10169 DYNA EXTERN> -1839.75616 -3705.40433 0.00000 -2566.75757 0.00000 DYNA PRESS> 0.00000 -2676.89420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312600 UPDECI: Nonbond update at step 312620 UPDECI: Nonbond update at step 312640 UPDECI: Nonbond update at step 312660 UPDECI: Nonbond update at step 312680 DYNA> 312700 625.40000 -3782.19516 2014.30437 -5796.49953 295.22180 DYNA PROP> 21.17439 -3762.53406 2072.42503 19.66110 2650.35604 DYNA INTERN> 663.42716 947.11564 0.00000 395.77400 302.63976 DYNA EXTERN> -1857.13860 -3686.92890 0.00000 -2561.38858 0.00000 DYNA PRESS> 0.00000 -1766.90402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312700 UPDECI: Nonbond update at step 312720 UPDECI: Nonbond update at step 312740 UPDECI: Nonbond update at step 312760 UPDECI: Nonbond update at step 312780 DYNA> 312800 625.60000 -3781.44423 2028.38525 -5809.82948 297.28554 DYNA PROP> 21.11524 -3761.34386 2085.90425 20.10037 3011.26357 DYNA INTERN> 672.49556 936.86990 0.00000 389.88194 290.46404 DYNA EXTERN> -1825.75617 -3732.76353 0.00000 -2541.02122 0.00000 DYNA PRESS> 0.00000 -2007.50905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 312800 625.60000 -3781.44423 2028.38525 -5809.82948 297.28554 DYNA PROP> 21.11524 -3751.39839 2085.90425 30.04584 3011.26357 DYNA INTERN> 672.49556 936.86990 0.00000 389.88194 290.46404 DYNA EXTERN> -1825.75617 -3732.76353 0.00000 -2541.02122 0.00000 DYNA PRESS> 0.00000 -2007.50905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312800 UPDECI: Nonbond update at step 312820 UPDECI: Nonbond update at step 312840 UPDECI: Nonbond update at step 312860 UPDECI: Nonbond update at step 312880 DYNA> 312900 625.80000 -3780.04434 2020.43859 -5800.48293 296.12085 DYNA PROP> 21.28156 -3762.00930 2078.69458 18.03504 493.42399 DYNA INTERN> 661.45725 936.90607 0.00000 359.16495 322.23225 DYNA EXTERN> -1833.97303 -3710.87842 0.00000 -2535.39200 0.00000 DYNA PRESS> 0.00000 -328.94933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 312900 UPDECI: Nonbond update at step 312920 UPDECI: Nonbond update at step 312940 UPDECI: Nonbond update at step 312960 UPDECI: Nonbond update at step 312980 DYNA> 313000 626.00000 -3780.07010 2033.95045 -5814.02055 298.10119 DYNA PROP> 21.10986 -3761.06304 2091.09265 19.00706 1931.06694 DYNA INTERN> 661.26287 958.93098 0.00000 379.57373 306.00257 DYNA EXTERN> -1877.22527 -3721.97377 0.00000 -2520.59167 0.00000 DYNA PRESS> 0.00000 -1287.37796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 626.00000 -3781.92522 2029.37055 -5811.29577 297.42994 AVER PROP> 21.15461 -3762.67560 2087.12812 19.24962 2133.65966 AVER INTERN> 661.04697 940.84390 0.00000 381.48685 303.15185 AVER EXTERN> -1828.07791 -3714.48156 0.00000 -2555.26586 0.00000 AVER PRESS> 0.00000 -1422.43977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 626.00000 1.28317 26.46604 27.02176 3.87893 FLUC PROP> 0.22489 0.75063 25.76930 1.14427 740.00256 FLUC INTERN> 18.14238 19.38642 0.00000 10.84410 12.62593 FLUC EXTERN> 22.25634 20.92854 0.00000 12.54277 0.00000 FLUC PRESS> 0.00000 493.33504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.25577273E-03 2.25577273E-03 E AT STEP 0 : -3763.8046 -3763.8046 CORR. COEFFICIENT : 0.86751675 0.86751675 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 313000 626.00000 -3780.07010 2033.95045 -5814.02055 298.10119 DYNA PROP> 21.10986 -3768.48327 2091.09265 11.58683 1931.06694 DYNA INTERN> 661.26287 958.93098 0.00000 379.57373 306.00257 DYNA EXTERN> -1877.22527 -3721.97377 0.00000 -2520.59167 0.00000 DYNA PRESS> 0.00000 -1287.37796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313000 UPDECI: Nonbond update at step 313020 UPDECI: Nonbond update at step 313040 UPDECI: Nonbond update at step 313060 UPDECI: Nonbond update at step 313080 DYNA> 313100 626.20000 -3778.34514 1976.98238 -5755.32752 289.75180 DYNA PROP> 21.67770 -3761.15743 2035.63479 17.18771 2467.47716 DYNA INTERN> 705.93806 951.01759 0.00000 399.64763 299.03107 DYNA EXTERN> -1861.24896 -3713.86880 0.00000 -2535.84410 0.00000 DYNA PRESS> 0.00000 -1644.98478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313100 UPDECI: Nonbond update at step 313120 UPDECI: Nonbond update at step 313140 UPDECI: Nonbond update at step 313160 UPDECI: Nonbond update at step 313180 DYNA> 313200 626.40000 -3781.69717 2038.65234 -5820.34951 298.79031 DYNA PROP> 20.78112 -3761.21689 2095.04385 20.48027 1937.34627 DYNA INTERN> 650.63558 915.22188 0.00000 400.01817 318.26329 DYNA EXTERN> -1869.07854 -3715.03116 0.00000 -2520.37873 0.00000 DYNA PRESS> 0.00000 -1291.56418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 313200 626.40000 -3781.69717 2038.65234 -5820.34951 298.79031 DYNA PROP> 20.78112 -3761.67667 2095.04385 20.02049 1937.34627 DYNA INTERN> 650.63558 915.22188 0.00000 400.01817 318.26329 DYNA EXTERN> -1869.07854 -3715.03116 0.00000 -2520.37873 0.00000 DYNA PRESS> 0.00000 -1291.56418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313200 UPDECI: Nonbond update at step 313220 UPDECI: Nonbond update at step 313240 UPDECI: Nonbond update at step 313260 UPDECI: Nonbond update at step 313280 DYNA> 313300 626.60000 -3781.07178 2041.89084 -5822.96262 299.26495 DYNA PROP> 20.86362 -3760.83276 2098.51312 20.23903 2110.94869 DYNA INTERN> 670.86641 913.57925 0.00000 432.46448 301.32587 DYNA EXTERN> -1870.28266 -3751.57732 0.00000 -2519.33866 0.00000 DYNA PRESS> 0.00000 -1407.29912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313300 UPDECI: Nonbond update at step 313320 UPDECI: Nonbond update at step 313340 UPDECI: Nonbond update at step 313360 UPDECI: Nonbond update at step 313380 DYNA> 313400 626.80000 -3778.97237 2028.12164 -5807.09401 297.24690 DYNA PROP> 21.25044 -3760.44019 2086.33281 18.53218 2301.35607 DYNA INTERN> 671.21352 960.01797 0.00000 395.69818 299.50994 DYNA EXTERN> -1858.06684 -3757.32733 0.00000 -2518.13944 0.00000 DYNA PRESS> 0.00000 -1534.23738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 313400 626.80000 -3778.97237 2028.12164 -5807.09401 297.24690 DYNA PROP> 21.25044 -3759.67414 2086.33281 19.29823 2301.35607 DYNA INTERN> 671.21352 960.01797 0.00000 395.69818 299.50994 DYNA EXTERN> -1858.06684 -3757.32733 0.00000 -2518.13944 0.00000 DYNA PRESS> 0.00000 -1534.23738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313400 UPDECI: Nonbond update at step 313420 UPDECI: Nonbond update at step 313440 UPDECI: Nonbond update at step 313460 UPDECI: Nonbond update at step 313480 DYNA> 313500 627.00000 -3780.32858 2047.86344 -5828.19201 300.14031 DYNA PROP> 21.02511 -3759.34659 2103.80561 20.98198 2037.66914 DYNA INTERN> 652.50801 928.64796 0.00000 412.14568 303.29114 DYNA EXTERN> -1885.95697 -3710.41544 0.00000 -2528.41239 0.00000 DYNA PRESS> 0.00000 -1358.44610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313500 UPDECI: Nonbond update at step 313520 UPDECI: Nonbond update at step 313540 UPDECI: Nonbond update at step 313560 UPDECI: Nonbond update at step 313580 DYNA> 313600 627.20000 -3779.57055 2030.47511 -5810.04566 297.59183 DYNA PROP> 21.09809 -3760.56691 2088.07364 19.00364 3465.22952 DYNA INTERN> 672.82000 943.62656 0.00000 423.21182 293.32779 DYNA EXTERN> -1877.45718 -3727.31175 0.00000 -2538.26289 0.00000 DYNA PRESS> 0.00000 -2310.15302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 313600 627.20000 -3779.57055 2030.47511 -5810.04566 297.59183 DYNA PROP> 21.09809 -3768.16586 2088.07364 11.40469 3465.22952 DYNA INTERN> 672.82000 943.62656 0.00000 423.21182 293.32779 DYNA EXTERN> -1877.45718 -3727.31175 0.00000 -2538.26289 0.00000 DYNA PRESS> 0.00000 -2310.15302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313600 UPDECI: Nonbond update at step 313620 UPDECI: Nonbond update at step 313640 UPDECI: Nonbond update at step 313660 UPDECI: Nonbond update at step 313680 DYNA> 313700 627.40000 -3779.61784 2051.61877 -5831.23661 300.69070 DYNA PROP> 21.09708 -3760.89181 2109.57827 18.72602 2776.56000 DYNA INTERN> 664.88498 942.79514 0.00000 396.76314 295.47651 DYNA EXTERN> -1879.52954 -3716.17472 0.00000 -2535.45212 0.00000 DYNA PRESS> 0.00000 -1851.04000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313700 UPDECI: Nonbond update at step 313720 UPDECI: Nonbond update at step 313740 UPDECI: Nonbond update at step 313760 UPDECI: Nonbond update at step 313780 DYNA> 313800 627.60000 -3779.97545 2036.63921 -5816.61467 298.49526 DYNA PROP> 21.18098 -3760.62460 2094.72761 19.35086 3113.17525 DYNA INTERN> 682.90179 912.88687 0.00000 407.62460 308.59890 DYNA EXTERN> -1865.19376 -3730.23697 0.00000 -2533.19609 0.00000 DYNA PRESS> 0.00000 -2075.45017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 313800 627.60000 -3779.97545 2036.63921 -5816.61467 298.49526 DYNA PROP> 21.18098 -3764.88150 2094.72761 15.09395 3113.17525 DYNA INTERN> 682.90179 912.88687 0.00000 407.62460 308.59890 DYNA EXTERN> -1865.19376 -3730.23697 0.00000 -2533.19609 0.00000 DYNA PRESS> 0.00000 -2075.45017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313800 UPDECI: Nonbond update at step 313820 UPDECI: Nonbond update at step 313840 UPDECI: Nonbond update at step 313860 UPDECI: Nonbond update at step 313880 DYNA> 313900 627.80000 -3780.91719 2047.11181 -5828.02900 300.03015 DYNA PROP> 21.29571 -3761.57751 2105.30871 19.33968 1443.31031 DYNA INTERN> 648.32369 921.98677 0.00000 399.32606 295.69460 DYNA EXTERN> -1818.73088 -3731.30290 0.00000 -2543.32635 0.00000 DYNA PRESS> 0.00000 -962.20687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 313900 UPDECI: Nonbond update at step 313920 UPDECI: Nonbond update at step 313940 UPDECI: Nonbond update at step 313960 UPDECI: Nonbond update at step 313980 DYNA> 314000 628.00000 -3780.53115 2029.35073 -5809.88188 297.42704 DYNA PROP> 21.41291 -3762.54973 2088.47037 17.98142 2094.65319 DYNA INTERN> 677.72836 930.00424 0.00000 381.43280 303.17281 DYNA EXTERN> -1835.37200 -3704.74939 0.00000 -2562.09870 0.00000 DYNA PRESS> 0.00000 -1396.43546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 628.00000 -3780.01193 2031.64499 -5811.65693 297.76329 AVER PROP> 21.15867 -3760.80505 2089.26321 19.20689 1962.14775 AVER INTERN> 662.40402 941.39320 0.00000 400.13779 303.24664 AVER EXTERN> -1857.49958 -3731.05058 0.00000 -2530.28842 0.00000 AVER PRESS> 0.00000 -1308.09850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 628.00000 1.30679 24.49560 25.26478 3.59014 FLUC PROP> 0.23230 0.61179 23.78805 1.23792 713.93044 FLUC INTERN> 16.72211 24.37881 0.00000 13.70847 12.31039 FLUC EXTERN> 20.48724 17.80374 0.00000 11.06343 0.00000 FLUC PRESS> 0.00000 475.95363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.24907958E-04 -4.24907958E-04 E AT STEP 0 : -3760.5924 -3760.5924 CORR. COEFFICIENT : -0.20049322 -0.20049322 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 314000 628.00000 -3780.53115 2029.35073 -5809.88188 297.42704 DYNA PROP> 21.41291 -3764.32857 2088.47037 16.20258 2094.65319 DYNA INTERN> 677.72836 930.00424 0.00000 381.43280 303.17281 DYNA EXTERN> -1835.37200 -3704.74939 0.00000 -2562.09870 0.00000 DYNA PRESS> 0.00000 -1396.43546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314000 UPDECI: Nonbond update at step 314020 UPDECI: Nonbond update at step 314040 UPDECI: Nonbond update at step 314060 UPDECI: Nonbond update at step 314080 DYNA> 314100 628.20000 -3779.29299 1960.28822 -5739.58121 287.30505 DYNA PROP> 21.62915 -3761.80061 2020.69801 17.49238 2691.75529 DYNA INTERN> 677.00318 940.41858 0.00000 382.42677 306.74948 DYNA EXTERN> -1777.10933 -3707.02354 0.00000 -2562.04637 0.00000 DYNA PRESS> 0.00000 -1794.50353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314100 UPDECI: Nonbond update at step 314120 UPDECI: Nonbond update at step 314140 UPDECI: Nonbond update at step 314160 UPDECI: Nonbond update at step 314180 DYNA> 314200 628.40000 -3782.74923 2046.58230 -5829.33153 299.95254 DYNA PROP> 20.77147 -3761.82040 2103.45615 20.92883 793.29102 DYNA INTERN> 625.34946 927.83327 0.00000 388.91476 288.61049 DYNA EXTERN> -1810.36963 -3680.12754 0.00000 -2569.54234 0.00000 DYNA PRESS> 0.00000 -528.86068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 314200 628.40000 -3782.74923 2046.58230 -5829.33153 299.95254 DYNA PROP> 20.77147 -3760.02614 2103.45615 22.72308 793.29102 DYNA INTERN> 625.34946 927.83327 0.00000 388.91476 288.61049 DYNA EXTERN> -1810.36963 -3680.12754 0.00000 -2569.54234 0.00000 DYNA PRESS> 0.00000 -528.86068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314200 UPDECI: Nonbond update at step 314220 UPDECI: Nonbond update at step 314240 UPDECI: Nonbond update at step 314260 UPDECI: Nonbond update at step 314280 DYNA> 314300 628.60000 -3781.47198 1996.69172 -5778.16371 292.64045 DYNA PROP> 21.15535 -3762.34500 2054.57376 19.12698 2722.30447 DYNA INTERN> 687.28907 938.61528 0.00000 377.61341 306.89393 DYNA EXTERN> -1801.65894 -3710.80437 0.00000 -2576.11209 0.00000 DYNA PRESS> 0.00000 -1814.86964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314300 UPDECI: Nonbond update at step 314320 UPDECI: Nonbond update at step 314340 UPDECI: Nonbond update at step 314360 UPDECI: Nonbond update at step 314380 DYNA> 314400 628.80000 -3781.72478 2008.36731 -5790.09209 294.35165 DYNA PROP> 20.96710 -3762.00699 2064.94068 19.71780 1678.64724 DYNA INTERN> 665.88097 920.70258 0.00000 393.37620 302.60372 DYNA EXTERN> -1810.56932 -3689.50934 0.00000 -2572.57690 0.00000 DYNA PRESS> 0.00000 -1119.09816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 314400 628.80000 -3781.72478 2008.36731 -5790.09209 294.35165 DYNA PROP> 20.96710 -3765.20919 2064.94068 16.51559 1678.64724 DYNA INTERN> 665.88097 920.70258 0.00000 393.37620 302.60372 DYNA EXTERN> -1810.56932 -3689.50934 0.00000 -2572.57690 0.00000 DYNA PRESS> 0.00000 -1119.09816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314400 UPDECI: Nonbond update at step 314420 UPDECI: Nonbond update at step 314440 UPDECI: Nonbond update at step 314460 UPDECI: Nonbond update at step 314480 DYNA> 314500 629.00000 -3780.82162 2020.67142 -5801.49304 296.15498 DYNA PROP> 21.28343 -3762.48164 2078.71160 18.33997 1729.42534 DYNA INTERN> 664.11640 922.75138 0.00000 380.52320 311.83309 DYNA EXTERN> -1800.71944 -3717.23217 0.00000 -2562.76550 0.00000 DYNA PRESS> 0.00000 -1152.95023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314500 UPDECI: Nonbond update at step 314520 UPDECI: Nonbond update at step 314540 UPDECI: Nonbond update at step 314560 UPDECI: Nonbond update at step 314580 DYNA> 314600 629.20000 -3781.26539 2027.06968 -5808.33506 297.09272 DYNA PROP> 20.97539 -3761.66317 2083.82000 19.60222 892.40414 DYNA INTERN> 623.48570 952.38588 0.00000 379.03416 295.44670 DYNA EXTERN> -1819.73434 -3673.72433 0.00000 -2565.22883 0.00000 DYNA PRESS> 0.00000 -594.93610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 314600 629.20000 -3781.26539 2027.06968 -5808.33506 297.09272 DYNA PROP> 20.97539 -3763.41105 2083.82000 17.85434 892.40414 DYNA INTERN> 623.48570 952.38588 0.00000 379.03416 295.44670 DYNA EXTERN> -1819.73434 -3673.72433 0.00000 -2565.22883 0.00000 DYNA PRESS> 0.00000 -594.93610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314600 UPDECI: Nonbond update at step 314620 UPDECI: Nonbond update at step 314640 UPDECI: Nonbond update at step 314660 UPDECI: Nonbond update at step 314680 DYNA> 314700 629.40000 -3780.75427 2023.92303 -5804.67730 296.63154 DYNA PROP> 20.82869 -3760.57636 2080.57861 20.17790 2790.94163 DYNA INTERN> 640.19637 982.31733 0.00000 365.42159 293.60696 DYNA EXTERN> -1835.13560 -3705.69190 0.00000 -2545.39205 0.00000 DYNA PRESS> 0.00000 -1860.62775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314700 UPDECI: Nonbond update at step 314720 UPDECI: Nonbond update at step 314740 UPDECI: Nonbond update at step 314760 UPDECI: Nonbond update at step 314780 DYNA> 314800 629.60000 -3780.80464 2024.12210 -5804.92674 296.66072 DYNA PROP> 21.16361 -3760.89274 2081.46866 19.91190 2153.17738 DYNA INTERN> 687.80424 919.70129 0.00000 344.84765 308.83992 DYNA EXTERN> -1796.93524 -3728.39305 0.00000 -2540.79156 0.00000 DYNA PRESS> 0.00000 -1435.45159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 314800 629.60000 -3780.80464 2024.12210 -5804.92674 296.66072 DYNA PROP> 21.16361 -3761.02599 2081.46866 19.77865 2153.17738 DYNA INTERN> 687.80424 919.70129 0.00000 344.84765 308.83992 DYNA EXTERN> -1796.93524 -3728.39305 0.00000 -2540.79156 0.00000 DYNA PRESS> 0.00000 -1435.45159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314800 UPDECI: Nonbond update at step 314820 UPDECI: Nonbond update at step 314840 UPDECI: Nonbond update at step 314860 UPDECI: Nonbond update at step 314880 DYNA> 314900 629.80000 -3780.56448 2029.76232 -5810.32680 297.48736 DYNA PROP> 21.26463 -3761.43678 2087.85126 19.12770 3016.08517 DYNA INTERN> 665.47001 920.42385 0.00000 368.23105 302.02459 DYNA EXTERN> -1808.82227 -3708.16017 0.00000 -2549.49386 0.00000 DYNA PRESS> 0.00000 -2010.72345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 314900 UPDECI: Nonbond update at step 314920 UPDECI: Nonbond update at step 314940 UPDECI: Nonbond update at step 314960 UPDECI: Nonbond update at step 314980 DYNA> 315000 630.00000 -3779.47874 2010.40874 -5789.88748 294.65085 DYNA PROP> 21.19045 -3760.39109 2068.98750 19.08765 2697.04999 DYNA INTERN> 673.38010 922.37502 0.00000 367.00019 311.00765 DYNA EXTERN> -1789.09293 -3754.69760 0.00000 -2519.85991 0.00000 DYNA PRESS> 0.00000 -1798.03333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 630.00000 -3780.87853 2021.82990 -5802.70844 296.32477 AVER PROP> 21.18526 -3761.59820 2079.66168 19.28034 2161.75030 AVER INTERN> 664.42506 933.60719 0.00000 374.45815 307.53769 AVER EXTERN> -1814.63827 -3709.29047 0.00000 -2558.80779 0.00000 AVER PRESS> 0.00000 -1441.16687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 630.00000 1.24168 25.72607 26.47498 3.77048 FLUC PROP> 0.23340 0.58093 25.05078 1.21473 819.49776 FLUC INTERN> 18.13985 22.69391 0.00000 11.78212 12.78714 FLUC EXTERN> 18.57404 21.45305 0.00000 13.94449 0.00000 FLUC PRESS> 0.00000 546.33184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45965482E-03 1.45965482E-03 E AT STEP 0 : -3762.3288 -3762.3288 CORR. COEFFICIENT : 0.72532581 0.72532581 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 315000 630.00000 -3779.47874 2010.40874 -5789.88748 294.65085 DYNA PROP> 21.19045 -3753.71440 2068.98750 25.76434 2697.04999 DYNA INTERN> 673.38010 922.37502 0.00000 367.00019 311.00765 DYNA EXTERN> -1789.09293 -3754.69760 0.00000 -2519.85991 0.00000 DYNA PRESS> 0.00000 -1798.03333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315000 UPDECI: Nonbond update at step 315020 UPDECI: Nonbond update at step 315040 UPDECI: Nonbond update at step 315060 UPDECI: Nonbond update at step 315080 DYNA> 315100 630.20000 -3778.61598 2012.83349 -5791.44947 295.00623 DYNA PROP> 21.36420 -3760.76195 2072.85856 17.85403 1539.07587 DYNA INTERN> 673.16908 948.56947 0.00000 405.45802 300.26130 DYNA EXTERN> -1844.53127 -3753.90493 0.00000 -2520.47115 0.00000 DYNA PRESS> 0.00000 -1026.05058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315100 UPDECI: Nonbond update at step 315120 UPDECI: Nonbond update at step 315140 UPDECI: Nonbond update at step 315160 UPDECI: Nonbond update at step 315180 DYNA> 315200 630.40000 -3779.99086 2008.04018 -5788.03104 294.30371 DYNA PROP> 21.18081 -3760.78421 2066.90451 19.20664 902.67015 DYNA INTERN> 657.41305 945.13383 0.00000 400.62909 307.59938 DYNA EXTERN> -1835.97895 -3722.69802 0.00000 -2540.12942 0.00000 DYNA PRESS> 0.00000 -601.78010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 315200 630.40000 -3779.99086 2008.04018 -5788.03104 294.30371 DYNA PROP> 21.18081 -3760.01615 2066.90451 19.97471 902.67015 DYNA INTERN> 657.41305 945.13383 0.00000 400.62909 307.59938 DYNA EXTERN> -1835.97895 -3722.69802 0.00000 -2540.12942 0.00000 DYNA PRESS> 0.00000 -601.78010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315200 UPDECI: Nonbond update at step 315220 UPDECI: Nonbond update at step 315240 UPDECI: Nonbond update at step 315260 UPDECI: Nonbond update at step 315280 DYNA> 315300 630.60000 -3781.81758 2025.53238 -5807.34995 296.86741 DYNA PROP> 21.15980 -3761.66536 2083.47626 20.15222 2496.91174 DYNA INTERN> 642.24777 953.05514 0.00000 408.05073 283.92765 DYNA EXTERN> -1843.77489 -3679.30516 0.00000 -2571.55120 0.00000 DYNA PRESS> 0.00000 -1664.60783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315300 UPDECI: Nonbond update at step 315320 UPDECI: Nonbond update at step 315340 UPDECI: Nonbond update at step 315360 UPDECI: Nonbond update at step 315380 DYNA> 315400 630.80000 -3780.79054 2010.18295 -5790.97349 294.61776 DYNA PROP> 21.34429 -3761.62986 2069.08503 19.16068 4027.52587 DYNA INTERN> 684.82308 967.70964 0.00000 386.03377 281.92287 DYNA EXTERN> -1827.47747 -3710.15005 0.00000 -2573.83533 0.00000 DYNA PRESS> 0.00000 -2685.01725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 315400 630.80000 -3780.79054 2010.18295 -5790.97349 294.61776 DYNA PROP> 21.34429 -3767.04202 2069.08503 13.74852 4027.52587 DYNA INTERN> 684.82308 967.70964 0.00000 386.03377 281.92287 DYNA EXTERN> -1827.47747 -3710.15005 0.00000 -2573.83533 0.00000 DYNA PRESS> 0.00000 -2685.01725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315400 UPDECI: Nonbond update at step 315420 UPDECI: Nonbond update at step 315440 UPDECI: Nonbond update at step 315460 UPDECI: Nonbond update at step 315480 DYNA> 315500 631.00000 -3780.60308 2014.80181 -5795.40488 295.29471 DYNA PROP> 21.39812 -3761.30802 2073.22479 19.29505 2167.00702 DYNA INTERN> 666.19606 935.57355 0.00000 392.75118 293.81984 DYNA EXTERN> -1802.16707 -3709.18613 0.00000 -2572.39232 0.00000 DYNA PRESS> 0.00000 -1444.67134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315500 UPDECI: Nonbond update at step 315520 UPDECI: Nonbond update at step 315540 UPDECI: Nonbond update at step 315560 UPDECI: Nonbond update at step 315580 DYNA> 315600 631.20000 -3782.91912 2061.29827 -5844.21739 302.10936 DYNA PROP> 21.10112 -3761.93729 2118.49779 20.98184 2501.41205 DYNA INTERN> 657.44548 943.84695 0.00000 382.24244 295.73974 DYNA EXTERN> -1821.19298 -3738.99259 0.00000 -2563.30644 0.00000 DYNA PRESS> 0.00000 -1667.60803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 315600 631.20000 -3782.91912 2061.29827 -5844.21739 302.10936 DYNA PROP> 21.10112 -3765.53914 2118.49779 17.37998 2501.41205 DYNA INTERN> 657.44548 943.84695 0.00000 382.24244 295.73974 DYNA EXTERN> -1821.19298 -3738.99259 0.00000 -2563.30644 0.00000 DYNA PRESS> 0.00000 -1667.60803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315600 UPDECI: Nonbond update at step 315620 UPDECI: Nonbond update at step 315640 UPDECI: Nonbond update at step 315660 UPDECI: Nonbond update at step 315680 DYNA> 315700 631.40000 -3782.88571 2074.18726 -5857.07297 303.99840 DYNA PROP> 20.74357 -3760.98643 2130.87063 21.89928 2594.50265 DYNA INTERN> 666.56321 916.69232 0.00000 368.97383 272.24712 DYNA EXTERN> -1817.24046 -3701.29200 0.00000 -2563.01699 0.00000 DYNA PRESS> 0.00000 -1729.66844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315700 UPDECI: Nonbond update at step 315720 UPDECI: Nonbond update at step 315740 UPDECI: Nonbond update at step 315760 UPDECI: Nonbond update at step 315780 DYNA> 315800 631.60000 -3780.99304 2029.73916 -5810.73220 297.48397 DYNA PROP> 21.39577 -3761.63381 2088.99337 19.35924 2417.53473 DYNA INTERN> 685.77145 944.37829 0.00000 368.85961 288.87559 DYNA EXTERN> -1836.18504 -3682.12103 0.00000 -2580.31108 0.00000 DYNA PRESS> 0.00000 -1611.68982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 315800 631.60000 -3780.99304 2029.73916 -5810.73220 297.48397 DYNA PROP> 21.39577 -3764.39551 2088.99337 16.59753 2417.53473 DYNA INTERN> 685.77145 944.37829 0.00000 368.85961 288.87559 DYNA EXTERN> -1836.18504 -3682.12103 0.00000 -2580.31108 0.00000 DYNA PRESS> 0.00000 -1611.68982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315800 UPDECI: Nonbond update at step 315820 UPDECI: Nonbond update at step 315840 UPDECI: Nonbond update at step 315860 UPDECI: Nonbond update at step 315880 DYNA> 315900 631.80000 -3781.08146 2057.31888 -5838.40034 301.52613 DYNA PROP> 21.55529 -3762.00448 2117.04487 19.07699 2298.49426 DYNA INTERN> 675.10273 947.31030 0.00000 372.16485 299.82406 DYNA EXTERN> -1822.78858 -3730.54951 0.00000 -2579.46417 0.00000 DYNA PRESS> 0.00000 -1532.32951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 315900 UPDECI: Nonbond update at step 315920 UPDECI: Nonbond update at step 315940 UPDECI: Nonbond update at step 315960 UPDECI: Nonbond update at step 315980 DYNA> 316000 632.00000 -3781.93068 2019.35617 -5801.28685 295.96221 DYNA PROP> 21.17574 -3761.11502 2077.99030 20.81566 3227.74970 DYNA INTERN> 657.08774 974.17060 0.00000 369.71723 292.62866 DYNA EXTERN> -1808.14732 -3710.70283 0.00000 -2576.04093 0.00000 DYNA PRESS> 0.00000 -2151.83314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 632.00000 -3780.90739 2023.94649 -5804.85388 296.63498 AVER PROP> 21.29978 -3761.33712 2082.65801 19.57027 2103.90592 AVER INTERN> 670.12242 938.85615 0.00000 384.20487 298.25082 AVER EXTERN> -1814.44625 -3721.85104 0.00000 -2559.99085 0.00000 AVER PRESS> 0.00000 -1402.60395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 632.00000 1.39086 25.49676 26.38173 3.73687 FLUC PROP> 0.25617 0.51434 24.68480 1.40600 828.02857 FLUC INTERN> 18.73639 21.15720 0.00000 13.93222 11.91073 FLUC EXTERN> 21.99151 24.22442 0.00000 19.81568 0.00000 FLUC PRESS> 0.00000 552.01905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.09325658E-03 -1.09325658E-03 E AT STEP 0 : -3760.7899 -3760.7899 CORR. COEFFICIENT : -0.61359958 -0.61359958 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 316000 632.00000 -3781.93068 2019.35617 -5801.28685 295.96221 DYNA PROP> 21.17574 -3759.23930 2077.99030 22.69138 3227.74970 DYNA INTERN> 657.08774 974.17060 0.00000 369.71723 292.62866 DYNA EXTERN> -1808.14732 -3710.70283 0.00000 -2576.04093 0.00000 DYNA PRESS> 0.00000 -2151.83314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316000 UPDECI: Nonbond update at step 316020 UPDECI: Nonbond update at step 316040 UPDECI: Nonbond update at step 316060 UPDECI: Nonbond update at step 316080 DYNA> 316100 632.20000 -3780.58614 2052.86672 -5833.45286 300.87361 DYNA PROP> 21.22360 -3760.63563 2112.04675 19.95051 3214.73350 DYNA INTERN> 667.57431 966.79182 0.00000 379.99892 280.47567 DYNA EXTERN> -1826.77100 -3728.62273 0.00000 -2572.89985 0.00000 DYNA PRESS> 0.00000 -2143.15566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316100 UPDECI: Nonbond update at step 316120 UPDECI: Nonbond update at step 316140 UPDECI: Nonbond update at step 316160 UPDECI: Nonbond update at step 316180 DYNA> 316200 632.40000 -3780.02160 2029.55416 -5809.57576 297.45686 DYNA PROP> 21.34878 -3760.84364 2089.27671 19.17796 2448.40138 DYNA INTERN> 681.41027 936.65535 0.00000 393.69737 294.49034 DYNA EXTERN> -1840.23188 -3717.22207 0.00000 -2558.37514 0.00000 DYNA PRESS> 0.00000 -1632.26759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 316200 632.40000 -3780.02160 2029.55416 -5809.57576 297.45686 DYNA PROP> 21.34878 -3760.76016 2089.27671 19.26144 2448.40138 DYNA INTERN> 681.41027 936.65535 0.00000 393.69737 294.49034 DYNA EXTERN> -1840.23188 -3717.22207 0.00000 -2558.37514 0.00000 DYNA PRESS> 0.00000 -1632.26759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316200 UPDECI: Nonbond update at step 316220 UPDECI: Nonbond update at step 316240 UPDECI: Nonbond update at step 316260 UPDECI: Nonbond update at step 316280 DYNA> 316300 632.60000 -3779.25330 2043.41911 -5822.67242 299.48894 DYNA PROP> 21.73057 -3759.65515 2103.68570 19.59815 2961.94648 DYNA INTERN> 684.42995 927.85602 0.00000 393.53417 298.26495 DYNA EXTERN> -1842.18732 -3735.91820 0.00000 -2548.65198 0.00000 DYNA PRESS> 0.00000 -1974.63099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316300 UPDECI: Nonbond update at step 316320 UPDECI: Nonbond update at step 316340 UPDECI: Nonbond update at step 316360 UPDECI: Nonbond update at step 316380 DYNA> 316400 632.80000 -3778.43043 2004.62902 -5783.05946 293.80376 DYNA PROP> 21.76357 -3759.38462 2065.08471 19.04581 963.16310 DYNA INTERN> 702.36667 924.74572 0.00000 382.01378 299.17663 DYNA EXTERN> -1822.87483 -3729.50461 0.00000 -2538.98281 0.00000 DYNA PRESS> 0.00000 -642.10873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 316400 632.80000 -3778.43043 2004.62902 -5783.05946 293.80376 DYNA PROP> 21.76357 -3763.35685 2065.08471 15.07358 963.16310 DYNA INTERN> 702.36667 924.74572 0.00000 382.01378 299.17663 DYNA EXTERN> -1822.87483 -3729.50461 0.00000 -2538.98281 0.00000 DYNA PRESS> 0.00000 -642.10873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316400 UPDECI: Nonbond update at step 316420 UPDECI: Nonbond update at step 316440 UPDECI: Nonbond update at step 316460 UPDECI: Nonbond update at step 316480 DYNA> 316500 633.00000 -3778.42022 2027.54869 -5805.96891 297.16293 DYNA PROP> 21.56916 -3759.51276 2087.94265 18.90745 402.07542 DYNA INTERN> 686.23005 927.84724 0.00000 427.62085 284.88126 DYNA EXTERN> -1824.44405 -3772.79866 0.00000 -2535.30559 0.00000 DYNA PRESS> 0.00000 -268.05028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316500 UPDECI: Nonbond update at step 316520 UPDECI: Nonbond update at step 316540 UPDECI: Nonbond update at step 316560 UPDECI: Nonbond update at step 316580 DYNA> 316600 633.20000 -3779.92303 2045.02485 -5824.94787 299.72428 DYNA PROP> 21.51939 -3760.16662 2104.49051 19.75640 2192.09934 DYNA INTERN> 683.51232 929.18113 0.00000 372.98910 301.27623 DYNA EXTERN> -1815.80069 -3757.09722 0.00000 -2539.00874 0.00000 DYNA PRESS> 0.00000 -1461.39956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 316600 633.20000 -3779.92303 2045.02485 -5824.94787 299.72428 DYNA PROP> 21.51939 -3767.47914 2104.49051 12.44388 2192.09934 DYNA INTERN> 683.51232 929.18113 0.00000 372.98910 301.27623 DYNA EXTERN> -1815.80069 -3757.09722 0.00000 -2539.00874 0.00000 DYNA PRESS> 0.00000 -1461.39956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316600 UPDECI: Nonbond update at step 316620 UPDECI: Nonbond update at step 316640 UPDECI: Nonbond update at step 316660 UPDECI: Nonbond update at step 316680 DYNA> 316700 633.40000 -3778.01473 2003.39777 -5781.41251 293.62331 DYNA PROP> 21.86311 -3759.73549 2064.18405 18.27924 1433.76302 DYNA INTERN> 695.14016 958.49060 0.00000 352.62560 291.98801 DYNA EXTERN> -1841.96353 -3691.76056 0.00000 -2545.93279 0.00000 DYNA PRESS> 0.00000 -955.84202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316700 UPDECI: Nonbond update at step 316720 UPDECI: Nonbond update at step 316740 UPDECI: Nonbond update at step 316760 UPDECI: Nonbond update at step 316780 DYNA> 316800 633.60000 -3778.48805 2018.80735 -5797.29539 295.88177 DYNA PROP> 21.54621 -3759.28706 2078.48528 19.20099 2844.33196 DYNA INTERN> 682.23496 934.84250 0.00000 409.41011 283.48234 DYNA EXTERN> -1839.95126 -3717.18052 0.00000 -2550.13352 0.00000 DYNA PRESS> 0.00000 -1896.22131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 316800 633.60000 -3778.48805 2018.80735 -5797.29539 295.88177 DYNA PROP> 21.54621 -3761.27099 2078.48528 17.21706 2844.33196 DYNA INTERN> 682.23496 934.84250 0.00000 409.41011 283.48234 DYNA EXTERN> -1839.95126 -3717.18052 0.00000 -2550.13352 0.00000 DYNA PRESS> 0.00000 -1896.22131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316800 UPDECI: Nonbond update at step 316820 UPDECI: Nonbond update at step 316840 UPDECI: Nonbond update at step 316860 UPDECI: Nonbond update at step 316880 DYNA> 316900 633.80000 -3778.13273 1989.43635 -5767.56908 291.57708 DYNA PROP> 21.63584 -3760.03722 2050.23576 18.09551 2913.39469 DYNA INTERN> 707.58152 975.75531 0.00000 384.87035 285.82779 DYNA EXTERN> -1862.09066 -3707.41580 0.00000 -2552.09758 0.00000 DYNA PRESS> 0.00000 -1942.26312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 316900 UPDECI: Nonbond update at step 316920 UPDECI: Nonbond update at step 316940 UPDECI: Nonbond update at step 316960 UPDECI: Nonbond update at step 316980 DYNA> 317000 634.00000 -3780.65818 2022.35231 -5803.01049 296.40133 DYNA PROP> 21.44685 -3760.09994 2081.42396 20.55824 3153.87271 DYNA INTERN> 691.57718 978.49980 0.00000 352.15304 290.24838 DYNA EXTERN> -1815.85641 -3746.41716 0.00000 -2553.21532 0.00000 DYNA PRESS> 0.00000 -2102.58181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 634.00000 -3779.67871 2033.04489 -5812.72360 297.96847 AVER PROP> 21.46537 -3759.85374 2092.52065 19.82498 2042.21935 AVER INTERN> 675.66696 940.28098 0.00000 381.97467 298.14970 AVER EXTERN> -1830.15052 -3728.04779 0.00000 -2550.59759 0.00000 AVER PRESS> 0.00000 -1361.47957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 634.00000 1.07379 25.24288 25.84231 3.69966 FLUC PROP> 0.19681 0.63017 24.72472 0.97422 765.35993 FLUC INTERN> 16.95682 21.71300 0.00000 12.98497 11.16121 FLUC EXTERN> 22.80581 20.35709 0.00000 11.26790 0.00000 FLUC PRESS> 0.00000 510.23995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19513282E-03 1.19513282E-03 E AT STEP 0 : -3760.4519 -3760.4519 CORR. COEFFICIENT : 0.54747889 0.54747889 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 317000 634.00000 -3780.65818 2022.35231 -5803.01049 296.40133 DYNA PROP> 21.44685 -3756.94175 2081.42396 23.71643 3153.87271 DYNA INTERN> 691.57718 978.49980 0.00000 352.15304 290.24838 DYNA EXTERN> -1815.85641 -3746.41716 0.00000 -2553.21532 0.00000 DYNA PRESS> 0.00000 -2102.58181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317000 UPDECI: Nonbond update at step 317020 UPDECI: Nonbond update at step 317040 UPDECI: Nonbond update at step 317060 UPDECI: Nonbond update at step 317080 DYNA> 317100 634.20000 -3778.11305 2018.04898 -5796.16203 295.77063 DYNA PROP> 21.83814 -3759.91278 2079.09698 18.20027 1879.36731 DYNA INTERN> 685.88957 951.02511 0.00000 379.96541 305.26920 DYNA EXTERN> -1848.46174 -3720.89640 0.00000 -2548.95317 0.00000 DYNA PRESS> 0.00000 -1252.91154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317100 UPDECI: Nonbond update at step 317120 UPDECI: Nonbond update at step 317140 UPDECI: Nonbond update at step 317160 UPDECI: Nonbond update at step 317180 DYNA> 317200 634.40000 -3778.82004 2016.32412 -5795.14416 295.51783 DYNA PROP> 21.46994 -3759.56422 2075.99797 19.25582 1536.35635 DYNA INTERN> 667.26891 970.81798 0.00000 371.64894 298.12839 DYNA EXTERN> -1827.49299 -3722.34939 0.00000 -2553.16600 0.00000 DYNA PRESS> 0.00000 -1024.23757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 317200 634.40000 -3778.82004 2016.32412 -5795.14416 295.51783 DYNA PROP> 21.46994 -3762.88493 2075.99797 15.93511 1536.35635 DYNA INTERN> 667.26891 970.81798 0.00000 371.64894 298.12839 DYNA EXTERN> -1827.49299 -3722.34939 0.00000 -2553.16600 0.00000 DYNA PRESS> 0.00000 -1024.23757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317200 UPDECI: Nonbond update at step 317220 UPDECI: Nonbond update at step 317240 UPDECI: Nonbond update at step 317260 UPDECI: Nonbond update at step 317280 DYNA> 317300 634.60000 -3779.09598 2035.73182 -5814.82780 298.36227 DYNA PROP> 21.34089 -3760.30707 2095.25129 18.78891 3211.27273 DYNA INTERN> 667.92500 928.47182 0.00000 378.33146 286.44684 DYNA EXTERN> -1820.87412 -3683.99935 0.00000 -2571.12945 0.00000 DYNA PRESS> 0.00000 -2140.84849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317300 UPDECI: Nonbond update at step 317320 UPDECI: Nonbond update at step 317340 UPDECI: Nonbond update at step 317360 UPDECI: Nonbond update at step 317380 DYNA> 317400 634.80000 -3780.38078 2037.99671 -5818.37749 298.69422 DYNA PROP> 21.42030 -3760.34905 2096.68832 20.03173 2098.17848 DYNA INTERN> 675.61195 924.43401 0.00000 348.55206 310.54013 DYNA EXTERN> -1763.03766 -3748.67227 0.00000 -2565.80571 0.00000 DYNA PRESS> 0.00000 -1398.78565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 317400 634.80000 -3780.38078 2037.99671 -5818.37749 298.69422 DYNA PROP> 21.42030 -3757.74930 2096.68832 22.63148 2098.17848 DYNA INTERN> 675.61195 924.43401 0.00000 348.55206 310.54013 DYNA EXTERN> -1763.03766 -3748.67227 0.00000 -2565.80571 0.00000 DYNA PRESS> 0.00000 -1398.78565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317400 UPDECI: Nonbond update at step 317420 UPDECI: Nonbond update at step 317440 UPDECI: Nonbond update at step 317460 UPDECI: Nonbond update at step 317480 DYNA> 317500 635.00000 -3779.78580 2006.34146 -5786.12726 294.05474 DYNA PROP> 21.51801 -3760.24323 2065.47893 19.54256 2728.01277 DYNA INTERN> 691.68953 919.08301 0.00000 390.97741 305.67200 DYNA EXTERN> -1803.47293 -3712.26783 0.00000 -2577.80845 0.00000 DYNA PRESS> 0.00000 -1818.67518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317500 UPDECI: Nonbond update at step 317520 UPDECI: Nonbond update at step 317540 UPDECI: Nonbond update at step 317560 UPDECI: Nonbond update at step 317580 DYNA> 317600 635.20000 -3781.64096 2067.52558 -5849.16655 303.02205 DYNA PROP> 21.15651 -3760.23494 2124.79513 21.40602 2319.18506 DYNA INTERN> 676.43831 939.24891 0.00000 373.13862 277.31195 DYNA EXTERN> -1825.82846 -3719.75498 0.00000 -2569.72089 0.00000 DYNA PRESS> 0.00000 -1546.12337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 317600 635.20000 -3781.64096 2067.52558 -5849.16655 303.02205 DYNA PROP> 21.15651 -3773.71434 2124.79513 7.92662 2319.18506 DYNA INTERN> 676.43831 939.24891 0.00000 373.13862 277.31195 DYNA EXTERN> -1825.82846 -3719.75498 0.00000 -2569.72089 0.00000 DYNA PRESS> 0.00000 -1546.12337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317600 UPDECI: Nonbond update at step 317620 UPDECI: Nonbond update at step 317640 UPDECI: Nonbond update at step 317660 UPDECI: Nonbond update at step 317680 DYNA> 317700 635.40000 -3777.11104 1995.92049 -5773.03153 292.52742 DYNA PROP> 21.64169 -3759.27525 2055.89177 17.83579 1674.13251 DYNA INTERN> 675.58790 960.56674 0.00000 397.00730 316.29354 DYNA EXTERN> -1814.22065 -3760.16117 0.00000 -2548.10520 0.00000 DYNA PRESS> 0.00000 -1116.08834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317700 UPDECI: Nonbond update at step 317720 UPDECI: Nonbond update at step 317740 UPDECI: Nonbond update at step 317760 UPDECI: Nonbond update at step 317780 DYNA> 317800 635.60000 -3778.88277 2017.81590 -5796.69867 295.73646 DYNA PROP> 20.98924 -3758.03746 2075.34979 20.84530 1175.13023 DYNA INTERN> 634.85113 945.35179 0.00000 388.13808 311.49721 DYNA EXTERN> -1842.05924 -3678.15549 0.00000 -2556.32215 0.00000 DYNA PRESS> 0.00000 -783.42016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 317800 635.60000 -3778.88277 2017.81590 -5796.69867 295.73646 DYNA PROP> 20.98924 -3753.54827 2075.34979 25.33450 1175.13023 DYNA INTERN> 634.85113 945.35179 0.00000 388.13808 311.49721 DYNA EXTERN> -1842.05924 -3678.15549 0.00000 -2556.32215 0.00000 DYNA PRESS> 0.00000 -783.42016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317800 UPDECI: Nonbond update at step 317820 UPDECI: Nonbond update at step 317840 UPDECI: Nonbond update at step 317860 UPDECI: Nonbond update at step 317880 DYNA> 317900 635.80000 -3779.11293 2038.03789 -5817.15082 298.70025 DYNA PROP> 20.78396 -3757.81457 2094.83156 21.29836 1828.98311 DYNA INTERN> 635.84270 928.00928 0.00000 402.84318 283.54889 DYNA EXTERN> -1825.00624 -3692.30115 0.00000 -2550.08748 0.00000 DYNA PRESS> 0.00000 -1219.32207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 317900 UPDECI: Nonbond update at step 317920 UPDECI: Nonbond update at step 317940 UPDECI: Nonbond update at step 317960 UPDECI: Nonbond update at step 317980 DYNA> 318000 636.00000 -3777.06497 2010.38207 -5787.44704 294.64694 DYNA PROP> 21.21544 -3758.44281 2069.50824 18.62216 2843.33558 DYNA INTERN> 669.19000 959.92646 0.00000 373.97027 319.64931 DYNA EXTERN> -1855.73673 -3690.86154 0.00000 -2563.58481 0.00000 DYNA PRESS> 0.00000 -1895.55706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 636.00000 -3779.04067 2029.69451 -5808.73517 297.47742 AVER PROP> 21.33350 -3759.41623 2088.56962 19.62443 2097.25160 AVER INTERN> 669.54806 938.39373 0.00000 380.92848 302.98160 AVER EXTERN> -1822.45357 -3718.15389 0.00000 -2559.97960 0.00000 AVER PRESS> 0.00000 -1398.16774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 636.00000 1.41167 25.46496 26.14126 3.73221 FLUC PROP> 0.23829 0.86248 24.84692 1.14317 728.85184 FLUC INTERN> 20.77181 20.76718 0.00000 16.12194 13.05600 FLUC EXTERN> 19.49084 19.01832 0.00000 10.04174 0.00000 FLUC PRESS> 0.00000 485.90123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08037851E-03 2.08037851E-03 E AT STEP 0 : -3760.4575 -3760.4575 CORR. COEFFICIENT : 0.69631065 0.69631065 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 318000 636.00000 -3777.06497 2010.38207 -5787.44704 294.64694 DYNA PROP> 21.21544 -3751.49367 2069.50824 25.57130 2843.33558 DYNA INTERN> 669.19000 959.92646 0.00000 373.97027 319.64931 DYNA EXTERN> -1855.73673 -3690.86154 0.00000 -2563.58481 0.00000 DYNA PRESS> 0.00000 -1895.55706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318000 UPDECI: Nonbond update at step 318020 UPDECI: Nonbond update at step 318040 UPDECI: Nonbond update at step 318060 UPDECI: Nonbond update at step 318080 DYNA> 318100 636.20000 -3775.90030 1996.11488 -5772.01518 292.55591 DYNA PROP> 21.41152 -3758.54050 2055.94573 17.35979 1641.81181 DYNA INTERN> 664.06449 976.81965 0.00000 361.70245 310.39768 DYNA EXTERN> -1827.67824 -3702.50025 0.00000 -2554.82095 0.00000 DYNA PRESS> 0.00000 -1094.54121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318100 UPDECI: Nonbond update at step 318120 UPDECI: Nonbond update at step 318140 UPDECI: Nonbond update at step 318160 UPDECI: Nonbond update at step 318180 DYNA> 318200 636.40000 -3776.42031 1999.20907 -5775.62938 293.00940 DYNA PROP> 21.43324 -3758.15522 2058.55087 18.26509 2124.17013 DYNA INTERN> 687.84151 948.63794 0.00000 362.09802 317.86917 DYNA EXTERN> -1825.68153 -3717.48036 0.00000 -2548.91413 0.00000 DYNA PRESS> 0.00000 -1416.11342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 318200 636.40000 -3776.42031 1999.20907 -5775.62938 293.00940 DYNA PROP> 21.43324 -3760.42817 2058.55087 15.99214 2124.17013 DYNA INTERN> 687.84151 948.63794 0.00000 362.09802 317.86917 DYNA EXTERN> -1825.68153 -3717.48036 0.00000 -2548.91413 0.00000 DYNA PRESS> 0.00000 -1416.11342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318200 UPDECI: Nonbond update at step 318220 UPDECI: Nonbond update at step 318240 UPDECI: Nonbond update at step 318260 UPDECI: Nonbond update at step 318280 DYNA> 318300 636.60000 -3779.56826 2063.45324 -5843.02150 302.42519 DYNA PROP> 21.00308 -3758.10492 2120.47859 21.46334 2976.66842 DYNA INTERN> 663.95479 926.26787 0.00000 378.22416 295.12105 DYNA EXTERN> -1838.74072 -3707.49280 0.00000 -2560.35584 0.00000 DYNA PRESS> 0.00000 -1984.44562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318300 UPDECI: Nonbond update at step 318320 UPDECI: Nonbond update at step 318340 UPDECI: Nonbond update at step 318360 UPDECI: Nonbond update at step 318380 DYNA> 318400 636.80000 -3777.20445 2012.42289 -5789.62734 294.94605 DYNA PROP> 21.31156 -3757.48846 2071.06679 19.71599 900.71605 DYNA INTERN> 685.34703 936.41809 0.00000 369.37191 310.25164 DYNA EXTERN> -1829.20316 -3694.72747 0.00000 -2567.08538 0.00000 DYNA PRESS> 0.00000 -600.47737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 318400 636.80000 -3777.20445 2012.42289 -5789.62734 294.94605 DYNA PROP> 21.31156 -3754.60458 2071.06679 22.59987 900.71605 DYNA INTERN> 685.34703 936.41809 0.00000 369.37191 310.25164 DYNA EXTERN> -1829.20316 -3694.72747 0.00000 -2567.08538 0.00000 DYNA PRESS> 0.00000 -600.47737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318400 UPDECI: Nonbond update at step 318420 UPDECI: Nonbond update at step 318440 UPDECI: Nonbond update at step 318460 UPDECI: Nonbond update at step 318480 DYNA> 318500 637.00000 -3777.33958 2032.15675 -5809.49634 297.83830 DYNA PROP> 21.34178 -3757.80563 2090.92089 19.53396 2468.11762 DYNA INTERN> 682.38405 917.84874 0.00000 384.09773 300.73112 DYNA EXTERN> -1845.78531 -3680.76710 0.00000 -2568.00556 0.00000 DYNA PRESS> 0.00000 -1645.41175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318500 UPDECI: Nonbond update at step 318520 UPDECI: Nonbond update at step 318540 UPDECI: Nonbond update at step 318560 UPDECI: Nonbond update at step 318580 DYNA> 318600 637.20000 -3776.64058 2005.36614 -5782.00672 293.91179 DYNA PROP> 21.41309 -3757.31594 2063.83105 19.32464 709.06261 DYNA INTERN> 669.92272 913.41966 0.00000 407.28312 306.61402 DYNA EXTERN> -1795.66741 -3727.29938 0.00000 -2556.27945 0.00000 DYNA PRESS> 0.00000 -472.70841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 318600 637.20000 -3776.64058 2005.36614 -5782.00672 293.91179 DYNA PROP> 21.41309 -3764.16829 2063.83105 12.47228 709.06261 DYNA INTERN> 669.92272 913.41966 0.00000 407.28312 306.61402 DYNA EXTERN> -1795.66741 -3727.29938 0.00000 -2556.27945 0.00000 DYNA PRESS> 0.00000 -472.70841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318600 UPDECI: Nonbond update at step 318620 UPDECI: Nonbond update at step 318640 UPDECI: Nonbond update at step 318660 UPDECI: Nonbond update at step 318680 DYNA> 318700 637.40000 -3775.80499 1977.58815 -5753.39314 289.84058 DYNA PROP> 21.37476 -3755.96596 2036.00169 19.83903 3314.66935 DYNA INTERN> 684.58772 936.85758 0.00000 411.36462 319.94928 DYNA EXTERN> -1849.49438 -3708.58608 0.00000 -2548.07190 0.00000 DYNA PRESS> 0.00000 -2209.77956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318700 UPDECI: Nonbond update at step 318720 UPDECI: Nonbond update at step 318740 UPDECI: Nonbond update at step 318760 UPDECI: Nonbond update at step 318780 DYNA> 318800 637.60000 -3774.26822 2030.36634 -5804.63456 297.57589 DYNA PROP> 21.49223 -3755.72356 2089.69245 18.54466 2661.79250 DYNA INTERN> 679.13813 910.70665 0.00000 373.17289 300.83207 DYNA EXTERN> -1828.47723 -3709.85658 0.00000 -2530.15051 0.00000 DYNA PRESS> 0.00000 -1774.52834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 318800 637.60000 -3774.26822 2030.36634 -5804.63456 297.57589 DYNA PROP> 21.49223 -3755.81517 2089.69245 18.45305 2661.79250 DYNA INTERN> 679.13813 910.70665 0.00000 373.17289 300.83207 DYNA EXTERN> -1828.47723 -3709.85658 0.00000 -2530.15051 0.00000 DYNA PRESS> 0.00000 -1774.52834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318800 UPDECI: Nonbond update at step 318820 UPDECI: Nonbond update at step 318840 UPDECI: Nonbond update at step 318860 UPDECI: Nonbond update at step 318880 DYNA> 318900 637.80000 -3776.91538 2054.65641 -5831.57180 301.13591 DYNA PROP> 21.25098 -3755.71178 2112.35368 21.20360 3044.38348 DYNA INTERN> 692.65318 930.23548 0.00000 365.59032 298.43452 DYNA EXTERN> -1855.63131 -3735.62825 0.00000 -2527.22572 0.00000 DYNA PRESS> 0.00000 -2029.58898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 318900 UPDECI: Nonbond update at step 318920 UPDECI: Nonbond update at step 318940 UPDECI: Nonbond update at step 318960 UPDECI: Nonbond update at step 318980 DYNA> 319000 638.00000 -3774.45802 2047.44639 -5821.90441 300.07919 DYNA PROP> 21.56273 -3756.34680 2106.92248 18.11121 691.37915 DYNA INTERN> 660.96075 920.05604 0.00000 396.18555 294.76272 DYNA EXTERN> -1852.43568 -3725.00601 0.00000 -2516.42777 0.00000 DYNA PRESS> 0.00000 -460.91944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 638.00000 -3776.65326 2033.51080 -5810.16406 298.03675 AVER PROP> 21.28163 -3757.14634 2092.03910 19.50693 2102.73242 AVER INTERN> 665.24839 935.56836 0.00000 380.90808 306.62462 AVER EXTERN> -1835.85667 -3711.68701 0.00000 -2550.96984 0.00000 AVER PRESS> 0.00000 -1401.82161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 638.00000 1.50126 24.91178 25.54670 3.65114 FLUC PROP> 0.21558 1.07965 24.28198 1.17579 787.31383 FLUC INTERN> 17.34789 18.96780 0.00000 16.22624 11.52868 FLUC EXTERN> 19.82820 23.07921 0.00000 15.22948 0.00000 FLUC PRESS> 0.00000 524.87589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.27626487E-03 3.27626487E-03 E AT STEP 0 : -3758.7861 -3758.7861 CORR. COEFFICIENT : 0.87599849 0.87599849 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 319000 638.00000 -3774.45802 2047.44639 -5821.90441 300.07919 DYNA PROP> 21.56273 -3753.33737 2106.92248 21.12065 691.37915 DYNA INTERN> 660.96075 920.05604 0.00000 396.18555 294.76272 DYNA EXTERN> -1852.43568 -3725.00601 0.00000 -2516.42777 0.00000 DYNA PRESS> 0.00000 -460.91944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319000 UPDECI: Nonbond update at step 319020 UPDECI: Nonbond update at step 319040 UPDECI: Nonbond update at step 319060 UPDECI: Nonbond update at step 319080 DYNA> 319100 638.20000 -3774.79734 1993.91710 -5768.71444 292.23379 DYNA PROP> 21.55341 -3756.30788 2053.33819 18.48946 2143.96099 DYNA INTERN> 683.99845 941.95789 0.00000 403.21200 322.71246 DYNA EXTERN> -1861.51828 -3739.51887 0.00000 -2519.55810 0.00000 DYNA PRESS> 0.00000 -1429.30733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319100 UPDECI: Nonbond update at step 319120 UPDECI: Nonbond update at step 319140 UPDECI: Nonbond update at step 319160 UPDECI: Nonbond update at step 319180 DYNA> 319200 638.40000 -3775.86233 2033.71179 -5809.57413 298.06621 DYNA PROP> 21.47692 -3757.04015 2092.77092 18.82218 3127.95166 DYNA INTERN> 683.30835 910.24468 0.00000 407.27575 315.52809 DYNA EXTERN> -1873.24633 -3718.62932 0.00000 -2534.05536 0.00000 DYNA PRESS> 0.00000 -2085.30111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 319200 638.40000 -3775.86233 2033.71179 -5809.57413 298.06621 DYNA PROP> 21.47692 -3759.46618 2092.77092 16.39615 3127.95166 DYNA INTERN> 683.30835 910.24468 0.00000 407.27575 315.52809 DYNA EXTERN> -1873.24633 -3718.62932 0.00000 -2534.05536 0.00000 DYNA PRESS> 0.00000 -2085.30111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319200 UPDECI: Nonbond update at step 319220 UPDECI: Nonbond update at step 319240 UPDECI: Nonbond update at step 319260 UPDECI: Nonbond update at step 319280 DYNA> 319300 638.60000 -3775.14008 2029.77653 -5804.91662 297.48945 DYNA PROP> 21.50783 -3757.15785 2090.04179 17.98223 1980.72184 DYNA INTERN> 681.82793 948.49641 0.00000 386.88991 298.97664 DYNA EXTERN> -1854.57522 -3715.93029 0.00000 -2550.60199 0.00000 DYNA PRESS> 0.00000 -1320.48123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319300 UPDECI: Nonbond update at step 319320 UPDECI: Nonbond update at step 319340 UPDECI: Nonbond update at step 319360 UPDECI: Nonbond update at step 319380 DYNA> 319400 638.80000 -3776.32925 2015.11139 -5791.44063 295.34008 DYNA PROP> 21.46767 -3756.83597 2074.73260 19.49328 891.77783 DYNA INTERN> 646.74432 932.37582 0.00000 406.92550 312.73024 DYNA EXTERN> -1801.95063 -3758.71761 0.00000 -2529.54828 0.00000 DYNA PRESS> 0.00000 -594.51856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 319400 638.80000 -3776.32925 2015.11139 -5791.44063 295.34008 DYNA PROP> 21.46767 -3753.46538 2074.73260 22.86387 891.77783 DYNA INTERN> 646.74432 932.37582 0.00000 406.92550 312.73024 DYNA EXTERN> -1801.95063 -3758.71761 0.00000 -2529.54828 0.00000 DYNA PRESS> 0.00000 -594.51856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319400 UPDECI: Nonbond update at step 319420 UPDECI: Nonbond update at step 319440 UPDECI: Nonbond update at step 319460 UPDECI: Nonbond update at step 319480 DYNA> 319500 639.00000 -3775.73495 2028.23136 -5803.96632 297.26298 DYNA PROP> 21.47561 -3757.87498 2088.83979 17.85998 1783.29986 DYNA INTERN> 664.00168 917.52048 0.00000 392.52936 313.91220 DYNA EXTERN> -1835.72728 -3700.35043 0.00000 -2555.85232 0.00000 DYNA PRESS> 0.00000 -1188.86658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319500 UPDECI: Nonbond update at step 319520 UPDECI: Nonbond update at step 319540 UPDECI: Nonbond update at step 319560 UPDECI: Nonbond update at step 319580 DYNA> 319600 639.20000 -3778.32404 1975.55232 -5753.87636 289.54220 DYNA PROP> 21.14953 -3758.59327 2034.80272 19.73077 1330.85931 DYNA INTERN> 643.34992 964.40918 0.00000 411.46531 312.65988 DYNA EXTERN> -1823.78281 -3708.36575 0.00000 -2553.61209 0.00000 DYNA PRESS> 0.00000 -887.23954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 319600 639.20000 -3778.32404 1975.55232 -5753.87636 289.54220 DYNA PROP> 21.14953 -3768.43277 2034.80272 9.89127 1330.85931 DYNA INTERN> 643.34992 964.40918 0.00000 411.46531 312.65988 DYNA EXTERN> -1823.78281 -3708.36575 0.00000 -2553.61209 0.00000 DYNA PRESS> 0.00000 -887.23954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319600 UPDECI: Nonbond update at step 319620 UPDECI: Nonbond update at step 319640 UPDECI: Nonbond update at step 319660 UPDECI: Nonbond update at step 319680 DYNA> 319700 639.40000 -3777.42036 2040.92987 -5818.35022 299.12411 DYNA PROP> 21.51762 -3758.88136 2101.43592 18.53899 3586.38406 DYNA INTERN> 684.82258 957.28742 0.00000 390.08106 293.20560 DYNA EXTERN> -1853.75041 -3728.02961 0.00000 -2561.96687 0.00000 DYNA PRESS> 0.00000 -2390.92271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319700 UPDECI: Nonbond update at step 319720 UPDECI: Nonbond update at step 319740 UPDECI: Nonbond update at step 319760 UPDECI: Nonbond update at step 319780 DYNA> 319800 639.60000 -3779.06693 2040.07717 -5819.14410 298.99913 DYNA PROP> 21.32602 -3758.08624 2098.28708 20.98069 3287.98014 DYNA INTERN> 672.75489 924.95666 0.00000 368.78295 297.64439 DYNA EXTERN> -1837.14604 -3677.27958 0.00000 -2568.85737 0.00000 DYNA PRESS> 0.00000 -2191.98676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 319800 639.60000 -3779.06693 2040.07717 -5819.14410 298.99913 DYNA PROP> 21.32602 -3754.10800 2098.28708 24.95893 3287.98014 DYNA INTERN> 672.75489 924.95666 0.00000 368.78295 297.64439 DYNA EXTERN> -1837.14604 -3677.27958 0.00000 -2568.85737 0.00000 DYNA PRESS> 0.00000 -2191.98676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319800 UPDECI: Nonbond update at step 319820 UPDECI: Nonbond update at step 319840 UPDECI: Nonbond update at step 319860 UPDECI: Nonbond update at step 319880 DYNA> 319900 639.80000 -3775.61289 2020.08098 -5795.69387 296.06844 DYNA PROP> 21.59514 -3757.17788 2080.63949 18.43501 2515.16683 DYNA INTERN> 688.25367 925.81974 0.00000 372.21135 308.66680 DYNA EXTERN> -1836.81715 -3715.37633 0.00000 -2538.45194 0.00000 DYNA PRESS> 0.00000 -1676.77789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 319900 UPDECI: Nonbond update at step 319920 UPDECI: Nonbond update at step 319940 UPDECI: Nonbond update at step 319960 UPDECI: Nonbond update at step 319980 DYNA> 320000 640.00000 -3775.88429 2037.82249 -5813.70677 298.66868 DYNA PROP> 21.30882 -3756.06442 2096.84136 19.81987 1509.30332 DYNA INTERN> 665.90750 929.85375 0.00000 395.89583 279.46211 DYNA EXTERN> -1843.81054 -3703.54107 0.00000 -2537.47436 0.00000 DYNA PRESS> 0.00000 -1006.20222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 640.00000 -3776.95616 2037.18219 -5814.13835 298.57484 AVER PROP> 21.35811 -3757.26739 2096.24929 19.68876 2122.23328 AVER INTERN> 666.66914 933.65348 0.00000 390.43380 302.35110 AVER EXTERN> -1843.71880 -3720.84657 0.00000 -2542.68049 0.00000 AVER PRESS> 0.00000 -1414.82219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 640.00000 1.52668 25.99496 26.51583 3.80989 FLUC PROP> 0.24852 0.86931 25.22492 1.32220 713.04163 FLUC INTERN> 19.06586 20.71771 0.00000 12.11211 12.69091 FLUC EXTERN> 18.78271 21.97529 0.00000 13.87530 0.00000 FLUC PRESS> 0.00000 475.36109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.54405840E-03 -1.54405840E-03 E AT STEP 0 : -3756.4946 -3756.4946 CORR. COEFFICIENT : -0.51274319 -0.51274319 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 320000 640.00000 -3775.88429 2037.82249 -5813.70677 298.66868 DYNA PROP> 21.30882 -3757.60981 2096.84136 18.27447 1509.30332 DYNA INTERN> 665.90750 929.85375 0.00000 395.89583 279.46211 DYNA EXTERN> -1843.81054 -3703.54107 0.00000 -2537.47436 0.00000 DYNA PRESS> 0.00000 -1006.20222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320000 UPDECI: Nonbond update at step 320020 UPDECI: Nonbond update at step 320040 UPDECI: Nonbond update at step 320060 UPDECI: Nonbond update at step 320080 DYNA> 320100 640.20000 -3776.81527 2020.84217 -5797.65744 296.18000 DYNA PROP> 21.28571 -3756.67016 2079.26333 20.14511 2984.95277 DYNA INTERN> 674.92297 935.26010 0.00000 405.99390 319.52504 DYNA EXTERN> -1871.34481 -3718.56874 0.00000 -2543.44589 0.00000 DYNA PRESS> 0.00000 -1989.96852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320100 UPDECI: Nonbond update at step 320120 UPDECI: Nonbond update at step 320140 UPDECI: Nonbond update at step 320160 UPDECI: Nonbond update at step 320180 DYNA> 320200 640.40000 -3774.80614 2038.54481 -5813.35095 298.77455 DYNA PROP> 21.42574 -3755.70094 2098.14687 19.10520 2052.32029 DYNA INTERN> 658.19116 954.77501 0.00000 385.10818 294.36834 DYNA EXTERN> -1871.47702 -3707.79983 0.00000 -2526.51679 0.00000 DYNA PRESS> 0.00000 -1368.21353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 320200 640.40000 -3774.80614 2038.54481 -5813.35095 298.77455 DYNA PROP> 21.42574 -3751.89019 2098.14687 22.91595 2052.32029 DYNA INTERN> 658.19116 954.77501 0.00000 385.10818 294.36834 DYNA EXTERN> -1871.47702 -3707.79983 0.00000 -2526.51679 0.00000 DYNA PRESS> 0.00000 -1368.21353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320200 UPDECI: Nonbond update at step 320220 UPDECI: Nonbond update at step 320240 UPDECI: Nonbond update at step 320260 UPDECI: Nonbond update at step 320280 DYNA> 320300 640.60000 -3779.25897 2093.80499 -5873.06396 306.87363 DYNA PROP> 20.75142 -3756.00601 2149.60616 23.25296 2094.48868 DYNA INTERN> 625.70484 942.46800 0.00000 390.45278 286.05652 DYNA EXTERN> -1875.56701 -3695.97149 0.00000 -2546.20759 0.00000 DYNA PRESS> 0.00000 -1396.32579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320300 UPDECI: Nonbond update at step 320320 UPDECI: Nonbond update at step 320340 UPDECI: Nonbond update at step 320360 UPDECI: Nonbond update at step 320380 DYNA> 320400 640.80000 -3774.11277 2024.18169 -5798.29447 296.66945 DYNA PROP> 21.64816 -3755.82128 2084.72956 18.29149 2465.23147 DYNA INTERN> 695.05375 954.37006 0.00000 382.44197 289.75433 DYNA EXTERN> -1830.44413 -3755.00324 0.00000 -2534.46719 0.00000 DYNA PRESS> 0.00000 -1643.48765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 320400 640.80000 -3774.11277 2024.18169 -5798.29447 296.66945 DYNA PROP> 21.64816 -3753.13716 2084.72956 20.97562 2465.23147 DYNA INTERN> 695.05375 954.37006 0.00000 382.44197 289.75433 DYNA EXTERN> -1830.44413 -3755.00324 0.00000 -2534.46719 0.00000 DYNA PRESS> 0.00000 -1643.48765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320400 UPDECI: Nonbond update at step 320420 UPDECI: Nonbond update at step 320440 UPDECI: Nonbond update at step 320460 UPDECI: Nonbond update at step 320480 DYNA> 320500 641.00000 -3775.85538 2037.70319 -5813.55858 298.65120 DYNA PROP> 21.46644 -3756.34877 2097.52064 19.50661 2834.95847 DYNA INTERN> 685.65999 934.02989 0.00000 386.01659 293.00168 DYNA EXTERN> -1833.66206 -3734.93301 0.00000 -2543.67165 0.00000 DYNA PRESS> 0.00000 -1889.97231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320500 UPDECI: Nonbond update at step 320520 UPDECI: Nonbond update at step 320540 UPDECI: Nonbond update at step 320560 UPDECI: Nonbond update at step 320580 DYNA> 320600 641.20000 -3776.72371 2026.58684 -5803.31055 297.02196 DYNA PROP> 21.00897 -3755.27720 2084.30715 21.44651 2105.58522 DYNA INTERN> 678.16444 909.65628 0.00000 390.32188 318.08991 DYNA EXTERN> -1833.65053 -3718.47812 0.00000 -2547.41440 0.00000 DYNA PRESS> 0.00000 -1403.72348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 320600 641.20000 -3776.72371 2026.58684 -5803.31055 297.02196 DYNA PROP> 21.00897 -3757.70578 2084.30715 19.01793 2105.58522 DYNA INTERN> 678.16444 909.65628 0.00000 390.32188 318.08991 DYNA EXTERN> -1833.65053 -3718.47812 0.00000 -2547.41440 0.00000 DYNA PRESS> 0.00000 -1403.72348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320600 UPDECI: Nonbond update at step 320620 UPDECI: Nonbond update at step 320640 UPDECI: Nonbond update at step 320660 UPDECI: Nonbond update at step 320680 DYNA> 320700 641.40000 -3774.39073 2038.65459 -5813.04531 298.79064 DYNA PROP> 21.41583 -3754.98166 2097.74349 19.40907 2769.21965 DYNA INTERN> 650.06819 969.72460 0.00000 373.37970 299.19835 DYNA EXTERN> -1856.50984 -3709.61146 0.00000 -2539.29484 0.00000 DYNA PRESS> 0.00000 -1846.14643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320700 UPDECI: Nonbond update at step 320720 UPDECI: Nonbond update at step 320740 UPDECI: Nonbond update at step 320760 UPDECI: Nonbond update at step 320780 DYNA> 320800 641.60000 -3776.18847 2017.20713 -5793.39561 295.64724 DYNA PROP> 21.11966 -3754.93779 2075.03407 21.25068 2185.33189 DYNA INTERN> 666.07264 942.55948 0.00000 416.89539 302.25639 DYNA EXTERN> -1852.21305 -3721.59079 0.00000 -2547.37566 0.00000 DYNA PRESS> 0.00000 -1456.88792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 320800 641.60000 -3776.18847 2017.20713 -5793.39561 295.64724 DYNA PROP> 21.11966 -3754.59700 2075.03407 21.59147 2185.33189 DYNA INTERN> 666.07264 942.55948 0.00000 416.89539 302.25639 DYNA EXTERN> -1852.21305 -3721.59079 0.00000 -2547.37566 0.00000 DYNA PRESS> 0.00000 -1456.88792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320800 UPDECI: Nonbond update at step 320820 UPDECI: Nonbond update at step 320840 UPDECI: Nonbond update at step 320860 UPDECI: Nonbond update at step 320880 DYNA> 320900 641.80000 -3774.96980 2005.93347 -5780.90327 293.99494 DYNA PROP> 21.53077 -3755.76634 2065.88582 19.20346 2511.98333 DYNA INTERN> 658.49256 960.14603 0.00000 385.50432 306.14489 DYNA EXTERN> -1821.49872 -3712.87227 0.00000 -2556.82007 0.00000 DYNA PRESS> 0.00000 -1674.65555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320900 UPDECI: Nonbond update at step 320920 UPDECI: Nonbond update at step 320940 UPDECI: Nonbond update at step 320960 UPDECI: Nonbond update at step 320980 DYNA> 321000 642.00000 -3773.79033 2017.85174 -5791.64207 295.74172 DYNA PROP> 21.57163 -3755.21624 2078.24900 18.57409 2653.47556 DYNA INTERN> 702.69913 928.84454 0.00000 392.22533 300.05187 DYNA EXTERN> -1826.66334 -3744.81167 0.00000 -2543.98793 0.00000 DYNA PRESS> 0.00000 -1768.98370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 642.00000 -3775.34467 2035.85778 -5811.20245 298.38073 AVER PROP> 21.32988 -3755.64435 2094.96139 19.70032 2098.54151 AVER INTERN> 663.40143 940.51398 0.00000 394.22287 301.83767 AVER EXTERN> -1844.44968 -3724.97680 0.00000 -2541.75191 0.00000 AVER PRESS> 0.00000 -1399.02767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 642.00000 1.38916 25.85815 26.75618 3.78984 FLUC PROP> 0.24585 0.54261 25.03188 1.39846 753.78023 FLUC INTERN> 19.08374 19.98318 0.00000 12.19288 12.12191 FLUC EXTERN> 16.41212 17.63119 0.00000 7.26283 0.00000 FLUC PRESS> 0.00000 502.52015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.26105925E-03 1.26105925E-03 E AT STEP 0 : -3756.2755 -3756.2755 CORR. COEFFICIENT : 0.67090163 0.67090163 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 321000 642.00000 -3773.79033 2017.85174 -5791.64207 295.74172 DYNA PROP> 21.57163 -3754.24260 2078.24900 19.54773 2653.47556 DYNA INTERN> 702.69913 928.84454 0.00000 392.22533 300.05187 DYNA EXTERN> -1826.66334 -3744.81167 0.00000 -2543.98793 0.00000 DYNA PRESS> 0.00000 -1768.98370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321000 UPDECI: Nonbond update at step 321020 UPDECI: Nonbond update at step 321040 UPDECI: Nonbond update at step 321060 UPDECI: Nonbond update at step 321080 DYNA> 321100 642.20000 -3774.58212 2040.18679 -5814.76891 299.01520 DYNA PROP> 21.49097 -3754.45821 2099.66730 20.12392 2065.46598 DYNA INTERN> 680.45115 937.47505 0.00000 406.10414 293.34249 DYNA EXTERN> -1847.86053 -3737.57740 0.00000 -2546.70382 0.00000 DYNA PRESS> 0.00000 -1376.97732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321100 UPDECI: Nonbond update at step 321120 UPDECI: Nonbond update at step 321140 UPDECI: Nonbond update at step 321160 UPDECI: Nonbond update at step 321180 DYNA> 321200 642.40000 -3773.47149 2008.74948 -5782.22097 294.40767 DYNA PROP> 21.66343 -3754.58499 2069.66488 18.88650 2461.33036 DYNA INTERN> 670.74534 935.58332 0.00000 398.84959 306.60108 DYNA EXTERN> -1849.14074 -3708.06835 0.00000 -2536.79122 0.00000 DYNA PRESS> 0.00000 -1640.88690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 321200 642.40000 -3773.47149 2008.74948 -5782.22097 294.40767 DYNA PROP> 21.66343 -3747.05468 2069.66488 26.41681 2461.33036 DYNA INTERN> 670.74534 935.58332 0.00000 398.84959 306.60108 DYNA EXTERN> -1849.14074 -3708.06835 0.00000 -2536.79122 0.00000 DYNA PRESS> 0.00000 -1640.88690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321200 UPDECI: Nonbond update at step 321220 UPDECI: Nonbond update at step 321240 UPDECI: Nonbond update at step 321260 UPDECI: Nonbond update at step 321280 DYNA> 321300 642.60000 -3776.24035 2054.64657 -5830.88692 301.13447 DYNA PROP> 21.04067 -3753.61895 2112.08030 22.62139 1514.18782 DYNA INTERN> 648.65588 902.24318 0.00000 404.90456 301.87333 DYNA EXTERN> -1828.41542 -3736.70207 0.00000 -2523.44637 0.00000 DYNA PRESS> 0.00000 -1009.45854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321300 UPDECI: Nonbond update at step 321320 UPDECI: Nonbond update at step 321340 UPDECI: Nonbond update at step 321360 UPDECI: Nonbond update at step 321380 DYNA> 321400 642.80000 -3772.42592 2025.42985 -5797.85577 296.85239 DYNA PROP> 21.82300 -3753.49467 2086.66509 18.93124 2300.70505 DYNA INTERN> 685.17512 978.50154 0.00000 408.30643 288.01321 DYNA EXTERN> -1893.96300 -3740.73937 0.00000 -2523.14970 0.00000 DYNA PRESS> 0.00000 -1533.80337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 321400 642.80000 -3772.42592 2025.42985 -5797.85577 296.85239 DYNA PROP> 21.82300 -3748.46318 2086.66509 23.96274 2300.70505 DYNA INTERN> 685.17512 978.50154 0.00000 408.30643 288.01321 DYNA EXTERN> -1893.96300 -3740.73937 0.00000 -2523.14970 0.00000 DYNA PRESS> 0.00000 -1533.80337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321400 UPDECI: Nonbond update at step 321420 UPDECI: Nonbond update at step 321440 UPDECI: Nonbond update at step 321460 UPDECI: Nonbond update at step 321480 DYNA> 321500 643.00000 -3771.81358 2010.85593 -5782.66951 294.71639 DYNA PROP> 21.89724 -3753.76090 2072.78621 18.05269 2016.52984 DYNA INTERN> 703.03590 940.51569 0.00000 397.58919 294.56426 DYNA EXTERN> -1868.09612 -3726.40126 0.00000 -2523.87717 0.00000 DYNA PRESS> 0.00000 -1344.35322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321500 UPDECI: Nonbond update at step 321520 UPDECI: Nonbond update at step 321540 UPDECI: Nonbond update at step 321560 UPDECI: Nonbond update at step 321580 DYNA> 321600 643.20000 -3772.21339 2009.63940 -5781.85279 294.53809 DYNA PROP> 21.72717 -3753.72689 2070.38988 18.48650 1027.91698 DYNA INTERN> 675.19959 941.42701 0.00000 398.26481 328.35607 DYNA EXTERN> -1849.42695 -3749.36967 0.00000 -2526.30365 0.00000 DYNA PRESS> 0.00000 -685.27799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 321600 643.20000 -3772.21339 2009.63940 -5781.85279 294.53809 DYNA PROP> 21.72717 -3751.76647 2070.38988 20.44692 1027.91698 DYNA INTERN> 675.19959 941.42701 0.00000 398.26481 328.35607 DYNA EXTERN> -1849.42695 -3749.36967 0.00000 -2526.30365 0.00000 DYNA PRESS> 0.00000 -685.27799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321600 UPDECI: Nonbond update at step 321620 UPDECI: Nonbond update at step 321640 UPDECI: Nonbond update at step 321660 UPDECI: Nonbond update at step 321680 DYNA> 321700 643.40000 -3771.71413 2022.95064 -5794.66477 296.48903 DYNA PROP> 21.80050 -3753.38731 2084.12304 18.32682 1830.33532 DYNA INTERN> 688.55295 916.02434 0.00000 398.10014 315.35313 DYNA EXTERN> -1869.21604 -3719.10488 0.00000 -2524.37441 0.00000 DYNA PRESS> 0.00000 -1220.22355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321700 UPDECI: Nonbond update at step 321720 UPDECI: Nonbond update at step 321740 UPDECI: Nonbond update at step 321760 UPDECI: Nonbond update at step 321780 DYNA> 321800 643.60000 -3769.15467 1980.59667 -5749.75134 290.28152 DYNA PROP> 21.96156 -3752.42213 2043.49041 16.73254 2245.05670 DYNA INTERN> 686.59961 977.37895 0.00000 389.49523 317.77451 DYNA EXTERN> -1861.51536 -3741.40375 0.00000 -2518.08053 0.00000 DYNA PRESS> 0.00000 -1496.70446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 321800 643.60000 -3769.15467 1980.59667 -5749.75134 290.28152 DYNA PROP> 21.96156 -3743.70975 2043.49041 25.44492 2245.05670 DYNA INTERN> 686.59961 977.37895 0.00000 389.49523 317.77451 DYNA EXTERN> -1861.51536 -3741.40375 0.00000 -2518.08053 0.00000 DYNA PRESS> 0.00000 -1496.70446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321800 UPDECI: Nonbond update at step 321820 UPDECI: Nonbond update at step 321840 UPDECI: Nonbond update at step 321860 UPDECI: Nonbond update at step 321880 DYNA> 321900 643.80000 -3775.06850 2074.06151 -5849.13001 303.97997 DYNA PROP> 20.91846 -3752.88402 2131.71876 22.18448 1152.38257 DYNA INTERN> 638.09487 959.40790 0.00000 394.18571 283.14639 DYNA EXTERN> -1877.00594 -3714.01140 0.00000 -2532.94755 0.00000 DYNA PRESS> 0.00000 -768.25505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 321900 UPDECI: Nonbond update at step 321920 UPDECI: Nonbond update at step 321940 UPDECI: Nonbond update at step 321960 UPDECI: Nonbond update at step 321980 DYNA> 322000 644.00000 -3773.80555 2054.68004 -5828.48559 301.13937 DYNA PROP> 21.56904 -3753.31004 2114.27049 20.49551 1891.25396 DYNA INTERN> 679.39059 919.74200 0.00000 388.50452 286.03499 DYNA EXTERN> -1827.86149 -3729.65404 0.00000 -2544.64214 0.00000 DYNA PRESS> 0.00000 -1260.83597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 644.00000 -3773.56851 2039.05961 -5812.62812 298.85000 AVER PROP> 21.48416 -3753.63586 2098.85430 19.93265 1985.61805 AVER INTERN> 669.26292 938.15312 0.00000 396.37220 302.84414 AVER EXTERN> -1854.42305 -3734.30342 0.00000 -2530.53403 0.00000 AVER PRESS> 0.00000 -1323.74537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 644.00000 1.30818 25.49793 26.11503 3.73704 FLUC PROP> 0.22849 0.71580 24.87441 1.22800 654.01273 FLUC INTERN> 16.89311 24.09615 0.00000 13.37070 11.88572 FLUC EXTERN> 18.61683 17.79714 0.00000 9.99783 0.00000 FLUC PRESS> 0.00000 436.00849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.11261201E-03 2.11261201E-03 E AT STEP 0 : -3754.6932 -3754.6932 CORR. COEFFICIENT : 0.85199524 0.85199524 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 322000 644.00000 -3773.80555 2054.68004 -5828.48559 301.13937 DYNA PROP> 21.56904 -3752.08218 2114.27049 21.72337 1891.25396 DYNA INTERN> 679.39059 919.74200 0.00000 388.50452 286.03499 DYNA EXTERN> -1827.86149 -3729.65404 0.00000 -2544.64214 0.00000 DYNA PRESS> 0.00000 -1260.83597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322000 UPDECI: Nonbond update at step 322020 UPDECI: Nonbond update at step 322040 UPDECI: Nonbond update at step 322060 UPDECI: Nonbond update at step 322080 DYNA> 322100 644.20000 -3772.16992 2017.10054 -5789.27045 295.63162 DYNA PROP> 22.12163 -3754.29271 2079.33361 17.87720 3374.55679 DYNA INTERN> 731.68434 911.84257 0.00000 399.26132 291.06387 DYNA EXTERN> -1853.74225 -3715.60654 0.00000 -2553.77375 0.00000 DYNA PRESS> 0.00000 -2249.70453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322100 UPDECI: Nonbond update at step 322120 UPDECI: Nonbond update at step 322140 UPDECI: Nonbond update at step 322160 UPDECI: Nonbond update at step 322180 DYNA> 322200 644.40000 -3776.29803 2012.56091 -5788.85894 294.96628 DYNA PROP> 21.44272 -3754.91802 2071.96280 21.38001 2128.98812 DYNA INTERN> 673.00455 900.89408 0.00000 383.66055 304.21887 DYNA EXTERN> -1808.43294 -3696.46033 0.00000 -2545.74372 0.00000 DYNA PRESS> 0.00000 -1419.32541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 322200 644.40000 -3776.29803 2012.56091 -5788.85894 294.96628 DYNA PROP> 21.44272 -3753.93765 2071.96280 22.36038 2128.98812 DYNA INTERN> 673.00455 900.89408 0.00000 383.66055 304.21887 DYNA EXTERN> -1808.43294 -3696.46033 0.00000 -2545.74372 0.00000 DYNA PRESS> 0.00000 -1419.32541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322200 UPDECI: Nonbond update at step 322220 UPDECI: Nonbond update at step 322240 UPDECI: Nonbond update at step 322260 UPDECI: Nonbond update at step 322280 DYNA> 322300 644.60000 -3774.95122 2001.53789 -5776.48910 293.35072 DYNA PROP> 21.76121 -3755.76605 2063.71429 19.18516 2662.82455 DYNA INTERN> 674.21679 946.48443 0.00000 391.63817 288.76074 DYNA EXTERN> -1797.05069 -3740.45996 0.00000 -2540.07859 0.00000 DYNA PRESS> 0.00000 -1775.21637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322300 UPDECI: Nonbond update at step 322320 UPDECI: Nonbond update at step 322340 UPDECI: Nonbond update at step 322360 UPDECI: Nonbond update at step 322380 DYNA> 322400 644.80000 -3776.21820 1999.88434 -5776.10254 293.10837 DYNA PROP> 21.62356 -3756.25677 2060.74948 19.96143 2048.12339 DYNA INTERN> 682.04874 929.51501 0.00000 405.06205 297.72875 DYNA EXTERN> -1836.09391 -3681.41230 0.00000 -2572.95088 0.00000 DYNA PRESS> 0.00000 -1365.41560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 322400 644.80000 -3776.21820 1999.88434 -5776.10254 293.10837 DYNA PROP> 21.62356 -3758.14720 2060.74948 18.07100 2048.12339 DYNA INTERN> 682.04874 929.51501 0.00000 405.06205 297.72875 DYNA EXTERN> -1836.09391 -3681.41230 0.00000 -2572.95088 0.00000 DYNA PRESS> 0.00000 -1365.41560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322400 UPDECI: Nonbond update at step 322420 UPDECI: Nonbond update at step 322440 UPDECI: Nonbond update at step 322460 UPDECI: Nonbond update at step 322480 DYNA> 322500 645.00000 -3774.32842 2032.15199 -5806.48041 297.83760 DYNA PROP> 21.83463 -3755.96496 2093.99057 18.36346 1972.30786 DYNA INTERN> 677.50895 930.63169 0.00000 383.80692 287.13615 DYNA EXTERN> -1828.03814 -3687.73021 0.00000 -2569.79576 0.00000 DYNA PRESS> 0.00000 -1314.87190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322500 UPDECI: Nonbond update at step 322520 UPDECI: Nonbond update at step 322540 UPDECI: Nonbond update at step 322560 UPDECI: Nonbond update at step 322580 DYNA> 322600 645.20000 -3775.32568 2034.33455 -5809.66023 298.15748 DYNA PROP> 21.70759 -3755.98139 2094.94261 19.34428 2248.74166 DYNA INTERN> 694.35294 945.51603 0.00000 374.75018 277.49292 DYNA EXTERN> -1827.10944 -3713.55928 0.00000 -2561.10357 0.00000 DYNA PRESS> 0.00000 -1499.16110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 322600 645.20000 -3775.32568 2034.33455 -5809.66023 298.15748 DYNA PROP> 21.70759 -3759.13407 2094.94261 16.19161 2248.74166 DYNA INTERN> 694.35294 945.51603 0.00000 374.75018 277.49292 DYNA EXTERN> -1827.10944 -3713.55928 0.00000 -2561.10357 0.00000 DYNA PRESS> 0.00000 -1499.16110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322600 UPDECI: Nonbond update at step 322620 UPDECI: Nonbond update at step 322640 UPDECI: Nonbond update at step 322660 UPDECI: Nonbond update at step 322680 DYNA> 322700 645.40000 -3774.10586 2007.98211 -5782.08796 294.29520 DYNA PROP> 21.38419 -3755.26911 2068.39708 18.83675 1370.31983 DYNA INTERN> 650.96057 995.01887 0.00000 371.96096 311.19777 DYNA EXTERN> -1846.49332 -3707.33454 0.00000 -2557.39829 0.00000 DYNA PRESS> 0.00000 -913.54655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322700 UPDECI: Nonbond update at step 322720 UPDECI: Nonbond update at step 322740 UPDECI: Nonbond update at step 322760 UPDECI: Nonbond update at step 322780 DYNA> 322800 645.60000 -3774.85097 2009.16797 -5784.01894 294.46900 DYNA PROP> 21.49034 -3754.38699 2068.72334 20.46398 1815.75523 DYNA INTERN> 685.47770 942.49199 0.00000 391.75438 325.62811 DYNA EXTERN> -1861.04511 -3728.65270 0.00000 -2539.67331 0.00000 DYNA PRESS> 0.00000 -1210.50349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 322800 645.60000 -3774.85097 2009.16797 -5784.01894 294.46900 DYNA PROP> 21.49034 -3755.19960 2068.72334 19.65138 1815.75523 DYNA INTERN> 685.47770 942.49199 0.00000 391.75438 325.62811 DYNA EXTERN> -1861.04511 -3728.65270 0.00000 -2539.67331 0.00000 DYNA PRESS> 0.00000 -1210.50349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322800 UPDECI: Nonbond update at step 322820 UPDECI: Nonbond update at step 322840 UPDECI: Nonbond update at step 322860 UPDECI: Nonbond update at step 322880 DYNA> 322900 645.80000 -3773.88323 2029.93746 -5803.82068 297.51303 DYNA PROP> 21.66917 -3754.70821 2091.00539 19.17502 2050.12710 DYNA INTERN> 705.53166 956.89500 0.00000 406.69034 273.32707 DYNA EXTERN> -1862.09251 -3748.59645 0.00000 -2535.57580 0.00000 DYNA PRESS> 0.00000 -1366.75140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 322900 UPDECI: Nonbond update at step 322920 UPDECI: Nonbond update at step 322940 UPDECI: Nonbond update at step 322960 UPDECI: Nonbond update at step 322980 DYNA> 323000 646.00000 -3774.73515 2057.19249 -5831.92764 301.50760 DYNA PROP> 21.54826 -3754.32844 2117.45689 20.40671 1458.68156 DYNA INTERN> 668.69887 931.77907 0.00000 410.41023 283.40698 DYNA EXTERN> -1846.24673 -3738.83062 0.00000 -2541.14544 0.00000 DYNA PRESS> 0.00000 -972.45437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 646.00000 -3775.15807 2032.51446 -5807.67253 297.89072 AVER PROP> 21.59273 -3755.07292 2092.76981 20.08515 2191.43714 AVER INTERN> 681.10671 935.32685 0.00000 387.25295 297.11134 AVER EXTERN> -1839.76750 -3716.40298 0.00000 -2552.29991 0.00000 AVER PRESS> 0.00000 -1460.95809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 646.00000 1.54532 25.44354 26.17024 3.72907 FLUC PROP> 0.26059 0.85952 24.61932 1.40390 731.66246 FLUC INTERN> 18.10652 20.19207 0.00000 11.79838 13.82603 FLUC EXTERN> 21.16816 23.80983 0.00000 11.41365 0.00000 FLUC PRESS> 0.00000 487.77497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36855470E-04 1.36855470E-04 E AT STEP 0 : -3755.1414 -3755.1414 CORR. COEFFICIENT : 4.59638774E-02 4.59638774E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 323000 646.00000 -3774.73515 2057.19249 -5831.92764 301.50760 DYNA PROP> 21.54826 -3752.92936 2117.45689 21.80579 1458.68156 DYNA INTERN> 668.69887 931.77907 0.00000 410.41023 283.40698 DYNA EXTERN> -1846.24673 -3738.83062 0.00000 -2541.14544 0.00000 DYNA PRESS> 0.00000 -972.45437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323000 UPDECI: Nonbond update at step 323020 UPDECI: Nonbond update at step 323040 UPDECI: Nonbond update at step 323060 UPDECI: Nonbond update at step 323080 DYNA> 323100 646.20000 -3773.62999 2016.02820 -5789.65819 295.47445 DYNA PROP> 21.75730 -3754.64231 2077.20138 18.98769 1649.14118 DYNA INTERN> 681.75294 917.93121 0.00000 397.90514 302.64834 DYNA EXTERN> -1808.49255 -3745.10266 0.00000 -2536.30061 0.00000 DYNA PRESS> 0.00000 -1099.42745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323100 UPDECI: Nonbond update at step 323120 UPDECI: Nonbond update at step 323140 UPDECI: Nonbond update at step 323160 UPDECI: Nonbond update at step 323180 DYNA> 323200 646.40000 -3775.78935 2018.88976 -5794.67911 295.89385 DYNA PROP> 21.14420 -3754.49793 2078.02645 21.29141 769.02716 DYNA INTERN> 648.75061 938.92678 0.00000 365.43824 311.02517 DYNA EXTERN> -1817.84697 -3695.46258 0.00000 -2545.51035 0.00000 DYNA PRESS> 0.00000 -512.68477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 323200 646.40000 -3775.78935 2018.88976 -5794.67911 295.89385 DYNA PROP> 21.14420 -3756.92896 2078.02645 18.86039 769.02716 DYNA INTERN> 648.75061 938.92678 0.00000 365.43824 311.02517 DYNA EXTERN> -1817.84697 -3695.46258 0.00000 -2545.51035 0.00000 DYNA PRESS> 0.00000 -512.68477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323200 UPDECI: Nonbond update at step 323220 UPDECI: Nonbond update at step 323240 UPDECI: Nonbond update at step 323260 UPDECI: Nonbond update at step 323280 DYNA> 323300 646.60000 -3774.34655 2024.64710 -5798.99365 296.73766 DYNA PROP> 21.54210 -3754.47960 2085.66630 19.86694 2370.28438 DYNA INTERN> 674.72872 919.92368 0.00000 373.46897 311.75771 DYNA EXTERN> -1825.84398 -3699.28269 0.00000 -2553.74606 0.00000 DYNA PRESS> 0.00000 -1580.18959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323300 UPDECI: Nonbond update at step 323320 UPDECI: Nonbond update at step 323340 UPDECI: Nonbond update at step 323360 UPDECI: Nonbond update at step 323380 DYNA> 323400 646.80000 -3773.15473 2030.02399 -5803.17873 297.52571 DYNA PROP> 21.97723 -3754.06800 2092.05610 19.08673 2756.44841 DYNA INTERN> 717.08112 903.49841 0.00000 388.13910 323.99784 DYNA EXTERN> -1899.10843 -3702.21146 0.00000 -2534.57532 0.00000 DYNA PRESS> 0.00000 -1837.63227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 323400 646.80000 -3773.15473 2030.02399 -5803.17873 297.52571 DYNA PROP> 21.97723 -3757.11994 2092.05610 16.03479 2756.44841 DYNA INTERN> 717.08112 903.49841 0.00000 388.13910 323.99784 DYNA EXTERN> -1899.10843 -3702.21146 0.00000 -2534.57532 0.00000 DYNA PRESS> 0.00000 -1837.63227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323400 UPDECI: Nonbond update at step 323420 UPDECI: Nonbond update at step 323440 UPDECI: Nonbond update at step 323460 UPDECI: Nonbond update at step 323480 DYNA> 323500 647.00000 -3773.19160 2053.48439 -5826.67599 300.96413 DYNA PROP> 21.86640 -3753.47979 2115.00288 19.71182 1043.71206 DYNA INTERN> 699.45655 928.37411 0.00000 382.13789 293.46486 DYNA EXTERN> -1872.60839 -3735.57010 0.00000 -2521.93091 0.00000 DYNA PRESS> 0.00000 -695.80804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323500 UPDECI: Nonbond update at step 323520 UPDECI: Nonbond update at step 323540 UPDECI: Nonbond update at step 323560 UPDECI: Nonbond update at step 323580 DYNA> 323600 647.20000 -3774.09249 2002.80961 -5776.90210 293.53710 DYNA PROP> 21.91948 -3753.96513 2064.10504 20.12735 3119.83816 DYNA INTERN> 725.55539 929.32966 0.00000 393.61203 309.14188 DYNA EXTERN> -1873.58148 -3716.24549 0.00000 -2544.71409 0.00000 DYNA PRESS> 0.00000 -2079.89210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 323600 647.20000 -3774.09249 2002.80961 -5776.90210 293.53710 DYNA PROP> 21.91948 -3752.50321 2064.10504 21.58927 3119.83816 DYNA INTERN> 725.55539 929.32966 0.00000 393.61203 309.14188 DYNA EXTERN> -1873.58148 -3716.24549 0.00000 -2544.71409 0.00000 DYNA PRESS> 0.00000 -2079.89210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323600 UPDECI: Nonbond update at step 323620 UPDECI: Nonbond update at step 323640 UPDECI: Nonbond update at step 323660 UPDECI: Nonbond update at step 323680 DYNA> 323700 647.40000 -3772.79549 2023.40085 -5796.19634 296.55501 DYNA PROP> 21.96909 -3754.35095 2085.93113 18.44454 2068.39885 DYNA INTERN> 689.15052 939.62281 0.00000 377.92303 315.17335 DYNA EXTERN> -1844.39281 -3724.34096 0.00000 -2549.33229 0.00000 DYNA PRESS> 0.00000 -1378.93256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323700 UPDECI: Nonbond update at step 323720 UPDECI: Nonbond update at step 323740 UPDECI: Nonbond update at step 323760 UPDECI: Nonbond update at step 323780 DYNA> 323800 647.60000 -3772.64860 2020.91444 -5793.56304 296.19059 DYNA PROP> 21.86197 -3754.09819 2083.03730 18.55042 2364.80189 DYNA INTERN> 680.38624 939.32248 0.00000 370.96244 333.76785 DYNA EXTERN> -1847.26196 -3722.56768 0.00000 -2548.17242 0.00000 DYNA PRESS> 0.00000 -1576.53459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 323800 647.60000 -3772.64860 2020.91444 -5793.56304 296.19059 DYNA PROP> 21.86197 -3754.51846 2083.03730 18.13014 2364.80189 DYNA INTERN> 680.38624 939.32248 0.00000 370.96244 333.76785 DYNA EXTERN> -1847.26196 -3722.56768 0.00000 -2548.17242 0.00000 DYNA PRESS> 0.00000 -1576.53459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323800 UPDECI: Nonbond update at step 323820 UPDECI: Nonbond update at step 323840 UPDECI: Nonbond update at step 323860 UPDECI: Nonbond update at step 323880 DYNA> 323900 647.80000 -3774.48615 2022.33920 -5796.82535 296.39941 DYNA PROP> 21.53991 -3753.14828 2081.65708 21.33787 2825.28403 DYNA INTERN> 682.61193 943.46076 0.00000 386.44941 309.66018 DYNA EXTERN> -1829.12722 -3746.72667 0.00000 -2543.15374 0.00000 DYNA PRESS> 0.00000 -1883.52269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 323900 UPDECI: Nonbond update at step 323920 UPDECI: Nonbond update at step 323940 UPDECI: Nonbond update at step 323960 UPDECI: Nonbond update at step 323980 DYNA> 324000 648.00000 -3773.57279 2036.78034 -5810.35313 298.51594 DYNA PROP> 21.59162 -3751.89742 2095.93703 21.67537 3827.73813 DYNA INTERN> 693.01501 936.32900 0.00000 380.84361 308.39646 DYNA EXTERN> -1864.51001 -3733.40657 0.00000 -2531.02063 0.00000 DYNA PRESS> 0.00000 -2551.82542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 648.00000 -3774.11271 2034.59369 -5808.70640 298.19546 AVER PROP> 21.64297 -3753.91204 2095.20150 20.20068 2137.65984 AVER INTERN> 682.67477 930.17207 0.00000 382.43806 307.71892 AVER EXTERN> -1847.50060 -3721.51329 0.00000 -2542.69633 0.00000 AVER PRESS> 0.00000 -1425.10656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 648.00000 1.21942 24.92504 25.48445 3.65308 FLUC PROP> 0.22322 0.61189 24.33525 1.18392 815.85081 FLUC INTERN> 18.89908 19.17028 0.00000 14.76923 12.16528 FLUC EXTERN> 19.06157 23.08992 0.00000 10.18663 0.00000 FLUC PRESS> 0.00000 543.90054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72461586E-03 1.72461586E-03 E AT STEP 0 : -3754.7752 -3754.7752 CORR. COEFFICIENT : 0.81362580 0.81362580 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 324000 648.00000 -3773.57279 2036.78034 -5810.35313 298.51594 DYNA PROP> 21.59162 -3757.86891 2095.93703 15.70388 3827.73813 DYNA INTERN> 693.01501 936.32900 0.00000 380.84361 308.39646 DYNA EXTERN> -1864.51001 -3733.40657 0.00000 -2531.02063 0.00000 DYNA PRESS> 0.00000 -2551.82542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324000 UPDECI: Nonbond update at step 324020 UPDECI: Nonbond update at step 324040 UPDECI: Nonbond update at step 324060 UPDECI: Nonbond update at step 324080 DYNA> 324100 648.20000 -3772.32073 1998.79563 -5771.11636 292.94880 DYNA PROP> 21.41457 -3751.45140 2058.24327 20.86933 2920.58729 DYNA INTERN> 693.94449 949.51036 0.00000 408.20637 315.46068 DYNA EXTERN> -1870.05910 -3749.92762 0.00000 -2518.25156 0.00000 DYNA PRESS> 0.00000 -1947.05819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324100 UPDECI: Nonbond update at step 324120 UPDECI: Nonbond update at step 324140 UPDECI: Nonbond update at step 324160 UPDECI: Nonbond update at step 324180 DYNA> 324200 648.40000 -3772.14477 2082.64168 -5854.78644 305.23750 DYNA PROP> 21.18649 -3750.38706 2140.92485 21.75771 2101.92076 DYNA INTERN> 665.75754 910.19997 0.00000 391.00932 305.88844 DYNA EXTERN> -1842.37506 -3782.32376 0.00000 -2502.94290 0.00000 DYNA PRESS> 0.00000 -1401.28050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 324200 648.40000 -3772.14477 2082.64168 -5854.78644 305.23750 DYNA PROP> 21.18649 -3757.98623 2140.92485 14.15853 2101.92076 DYNA INTERN> 665.75754 910.19997 0.00000 391.00932 305.88844 DYNA EXTERN> -1842.37506 -3782.32376 0.00000 -2502.94290 0.00000 DYNA PRESS> 0.00000 -1401.28050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324200 UPDECI: Nonbond update at step 324220 UPDECI: Nonbond update at step 324240 UPDECI: Nonbond update at step 324260 UPDECI: Nonbond update at step 324280 DYNA> 324300 648.60000 -3768.86529 2037.14081 -5806.00610 298.56878 DYNA PROP> 21.72410 -3749.60535 2098.53059 19.25993 3883.82247 DYNA INTERN> 708.43967 934.16633 0.00000 384.25108 308.38093 DYNA EXTERN> -1863.91734 -3775.06323 0.00000 -2502.26353 0.00000 DYNA PRESS> 0.00000 -2589.21498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324300 UPDECI: Nonbond update at step 324320 UPDECI: Nonbond update at step 324340 UPDECI: Nonbond update at step 324360 UPDECI: Nonbond update at step 324380 DYNA> 324400 648.80000 -3769.13418 2028.96539 -5798.09957 297.37056 DYNA PROP> 21.54809 -3749.29923 2089.60601 19.83495 3221.38735 DYNA INTERN> 665.93680 949.38581 0.00000 389.83764 312.41179 DYNA EXTERN> -1881.49864 -3728.26152 0.00000 -2505.91143 0.00000 DYNA PRESS> 0.00000 -2147.59157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 324400 648.80000 -3769.13418 2028.96539 -5798.09957 297.37056 DYNA PROP> 21.54809 -3749.87220 2089.60601 19.26198 3221.38735 DYNA INTERN> 665.93680 949.38581 0.00000 389.83764 312.41179 DYNA EXTERN> -1881.49864 -3728.26152 0.00000 -2505.91143 0.00000 DYNA PRESS> 0.00000 -2147.59157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324400 UPDECI: Nonbond update at step 324420 UPDECI: Nonbond update at step 324440 UPDECI: Nonbond update at step 324460 UPDECI: Nonbond update at step 324480 DYNA> 324500 649.00000 -3771.11682 2016.48543 -5787.60225 295.54147 DYNA PROP> 21.31567 -3750.38671 2076.28092 20.73011 1822.59038 DYNA INTERN> 667.58205 982.58122 0.00000 374.89527 305.12497 DYNA EXTERN> -1888.88857 -3712.09283 0.00000 -2516.80435 0.00000 DYNA PRESS> 0.00000 -1215.06025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324500 UPDECI: Nonbond update at step 324520 UPDECI: Nonbond update at step 324540 UPDECI: Nonbond update at step 324560 UPDECI: Nonbond update at step 324580 DYNA> 324600 649.20000 -3770.74055 2046.82522 -5817.56577 299.98815 DYNA PROP> 21.52281 -3750.09208 2106.75188 20.64847 2852.32834 DYNA INTERN> 687.11398 938.84119 0.00000 393.82602 290.35224 DYNA EXTERN> -1879.09331 -3737.42854 0.00000 -2511.17736 0.00000 DYNA PRESS> 0.00000 -1901.55222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 324600 649.20000 -3770.74055 2046.82522 -5817.56577 299.98815 DYNA PROP> 21.52281 -3749.08009 2106.75188 21.66046 2852.32834 DYNA INTERN> 687.11398 938.84119 0.00000 393.82602 290.35224 DYNA EXTERN> -1879.09331 -3737.42854 0.00000 -2511.17736 0.00000 DYNA PRESS> 0.00000 -1901.55222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324600 UPDECI: Nonbond update at step 324620 UPDECI: Nonbond update at step 324640 UPDECI: Nonbond update at step 324660 UPDECI: Nonbond update at step 324680 DYNA> 324700 649.40000 -3769.11082 1999.59929 -5768.71011 293.06659 DYNA PROP> 22.00523 -3751.02850 2061.82971 18.08233 1751.13867 DYNA INTERN> 696.77459 928.06010 0.00000 392.22310 325.37866 DYNA EXTERN> -1862.74303 -3741.50656 0.00000 -2506.89697 0.00000 DYNA PRESS> 0.00000 -1167.42578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324700 UPDECI: Nonbond update at step 324720 UPDECI: Nonbond update at step 324740 UPDECI: Nonbond update at step 324760 UPDECI: Nonbond update at step 324780 DYNA> 324800 649.60000 -3772.42879 2059.16691 -5831.59571 301.79698 DYNA PROP> 21.28870 -3751.35773 2117.68834 21.07107 2467.41102 DYNA INTERN> 673.28637 928.37035 0.00000 364.00205 319.83366 DYNA EXTERN> -1872.00088 -3725.79236 0.00000 -2519.29490 0.00000 DYNA PRESS> 0.00000 -1644.94068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 324800 649.60000 -3772.42879 2059.16691 -5831.59571 301.79698 DYNA PROP> 21.28870 -3756.40081 2117.68834 16.02799 2467.41102 DYNA INTERN> 673.28637 928.37035 0.00000 364.00205 319.83366 DYNA EXTERN> -1872.00088 -3725.79236 0.00000 -2519.29490 0.00000 DYNA PRESS> 0.00000 -1644.94068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324800 UPDECI: Nonbond update at step 324820 UPDECI: Nonbond update at step 324840 UPDECI: Nonbond update at step 324860 UPDECI: Nonbond update at step 324880 DYNA> 324900 649.80000 -3771.58527 2060.99943 -5832.58470 302.06556 DYNA PROP> 21.26112 -3750.69940 2119.44032 20.88587 1655.00564 DYNA INTERN> 677.57802 928.98670 0.00000 404.48026 305.15201 DYNA EXTERN> -1880.22066 -3749.33733 0.00000 -2519.22370 0.00000 DYNA PRESS> 0.00000 -1103.33709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 324900 UPDECI: Nonbond update at step 324920 UPDECI: Nonbond update at step 324940 UPDECI: Nonbond update at step 324960 UPDECI: Nonbond update at step 324980 DYNA> 325000 650.00000 -3769.92850 2020.46270 -5790.39120 296.12439 DYNA PROP> 21.57545 -3750.91701 2080.83401 19.01149 1648.53382 DYNA INTERN> 682.61753 953.71128 0.00000 376.21790 328.37470 DYNA EXTERN> -1850.21105 -3755.36746 0.00000 -2525.73410 0.00000 DYNA PRESS> 0.00000 -1099.02255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 650.00000 -3770.52283 2041.56397 -5812.08681 299.21705 AVER PROP> 21.55013 -3750.50158 2101.62743 20.02125 2021.87389 AVER INTERN> 678.93119 940.46290 0.00000 389.56129 308.03015 AVER EXTERN> -1870.63770 -3745.24506 0.00000 -2513.18958 0.00000 AVER PRESS> 0.00000 -1347.91592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 650.00000 1.24854 24.18559 24.69413 3.54470 FLUC PROP> 0.21463 0.75525 23.60772 1.11790 714.61365 FLUC INTERN> 18.08608 20.38119 0.00000 16.24249 13.31316 FLUC EXTERN> 14.73065 20.43161 0.00000 8.29249 0.00000 FLUC PRESS> 0.00000 476.40910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.75670745E-04 -1.75670745E-04 E AT STEP 0 : -3750.4137 -3750.4137 CORR. COEFFICIENT : -6.71456461E-02 -6.71456461E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 325000 650.00000 -3769.92850 2020.46270 -5790.39120 296.12439 DYNA PROP> 21.57545 -3748.66844 2080.83401 21.26006 1648.53382 DYNA INTERN> 682.61753 953.71128 0.00000 376.21790 328.37470 DYNA EXTERN> -1850.21105 -3755.36746 0.00000 -2525.73410 0.00000 DYNA PRESS> 0.00000 -1099.02255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325000 UPDECI: Nonbond update at step 325020 UPDECI: Nonbond update at step 325040 UPDECI: Nonbond update at step 325060 UPDECI: Nonbond update at step 325080 DYNA> 325100 650.20000 -3769.64908 2022.03388 -5791.68296 296.35466 DYNA PROP> 21.57270 -3750.36685 2082.32224 19.28223 3446.60308 DYNA INTERN> 682.13946 979.59998 0.00000 369.27878 313.16287 DYNA EXTERN> -1864.60425 -3746.84753 0.00000 -2524.41227 0.00000 DYNA PRESS> 0.00000 -2297.73539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325100 UPDECI: Nonbond update at step 325120 UPDECI: Nonbond update at step 325140 UPDECI: Nonbond update at step 325160 UPDECI: Nonbond update at step 325180 DYNA> 325200 650.40000 -3771.17278 2032.71751 -5803.89029 297.92048 DYNA PROP> 21.59511 -3751.41854 2092.56572 19.75424 1416.94574 DYNA INTERN> 681.13141 981.65522 0.00000 383.73873 302.88344 DYNA EXTERN> -1853.88109 -3766.74134 0.00000 -2532.67666 0.00000 DYNA PRESS> 0.00000 -944.63050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 325200 650.40000 -3771.17278 2032.71751 -5803.89029 297.92048 DYNA PROP> 21.59511 -3755.29577 2092.56572 15.87701 1416.94574 DYNA INTERN> 681.13141 981.65522 0.00000 383.73873 302.88344 DYNA EXTERN> -1853.88109 -3766.74134 0.00000 -2532.67666 0.00000 DYNA PRESS> 0.00000 -944.63050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325200 UPDECI: Nonbond update at step 325220 UPDECI: Nonbond update at step 325240 UPDECI: Nonbond update at step 325260 UPDECI: Nonbond update at step 325280 DYNA> 325300 650.60000 -3771.36756 2013.95518 -5785.32274 295.17063 DYNA PROP> 21.42721 -3751.05645 2073.29249 20.31111 2059.02498 DYNA INTERN> 677.51428 954.36454 0.00000 405.75553 322.71569 DYNA EXTERN> -1879.34986 -3727.28720 0.00000 -2539.03572 0.00000 DYNA PRESS> 0.00000 -1372.68332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325300 UPDECI: Nonbond update at step 325320 UPDECI: Nonbond update at step 325340 UPDECI: Nonbond update at step 325360 UPDECI: Nonbond update at step 325380 DYNA> 325400 650.80000 -3769.24870 2031.67424 -5800.92294 297.76758 DYNA PROP> 21.77106 -3749.78821 2091.79836 19.46049 988.99041 DYNA INTERN> 680.11045 955.76085 0.00000 389.58407 304.71321 DYNA EXTERN> -1830.28717 -3779.02092 0.00000 -2521.78343 0.00000 DYNA PRESS> 0.00000 -659.32694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 325400 650.80000 -3769.24870 2031.67424 -5800.92294 297.76758 DYNA PROP> 21.77106 -3750.95199 2091.79836 18.29671 988.99041 DYNA INTERN> 680.11045 955.76085 0.00000 389.58407 304.71321 DYNA EXTERN> -1830.28717 -3779.02092 0.00000 -2521.78343 0.00000 DYNA PRESS> 0.00000 -659.32694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325400 UPDECI: Nonbond update at step 325420 UPDECI: Nonbond update at step 325440 UPDECI: Nonbond update at step 325460 UPDECI: Nonbond update at step 325480 DYNA> 325500 651.00000 -3771.83693 2073.91121 -5845.74814 303.95794 DYNA PROP> 21.00927 -3750.29144 2131.37564 21.54549 3079.90863 DYNA INTERN> 639.60316 943.46843 0.00000 406.45926 326.38160 DYNA EXTERN> -1866.30625 -3763.70878 0.00000 -2531.64556 0.00000 DYNA PRESS> 0.00000 -2053.27242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325500 UPDECI: Nonbond update at step 325520 UPDECI: Nonbond update at step 325540 UPDECI: Nonbond update at step 325560 UPDECI: Nonbond update at step 325580 DYNA> 325600 651.20000 -3768.97715 2011.49306 -5780.47021 294.80977 DYNA PROP> 21.52954 -3750.27457 2070.84349 18.70258 1325.93902 DYNA INTERN> 678.39078 956.67224 0.00000 400.41786 317.73779 DYNA EXTERN> -1852.68657 -3754.57646 0.00000 -2526.42585 0.00000 DYNA PRESS> 0.00000 -883.95935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 325600 651.20000 -3768.97715 2011.49306 -5780.47021 294.80977 DYNA PROP> 21.52954 -3757.48659 2070.84349 11.49056 1325.93902 DYNA INTERN> 678.39078 956.67224 0.00000 400.41786 317.73779 DYNA EXTERN> -1852.68657 -3754.57646 0.00000 -2526.42585 0.00000 DYNA PRESS> 0.00000 -883.95935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325600 UPDECI: Nonbond update at step 325620 UPDECI: Nonbond update at step 325640 UPDECI: Nonbond update at step 325660 UPDECI: Nonbond update at step 325680 DYNA> 325700 651.40000 -3768.95446 2023.84808 -5792.80254 296.62056 DYNA PROP> 21.49592 -3749.48007 2083.47054 19.47439 1308.98556 DYNA INTERN> 673.20107 938.26878 0.00000 413.45854 297.87254 DYNA EXTERN> -1837.33215 -3755.73749 0.00000 -2522.53384 0.00000 DYNA PRESS> 0.00000 -872.65704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325700 UPDECI: Nonbond update at step 325720 UPDECI: Nonbond update at step 325740 UPDECI: Nonbond update at step 325760 UPDECI: Nonbond update at step 325780 DYNA> 325800 651.60000 -3767.72657 2055.25997 -5822.98654 301.22437 DYNA PROP> 21.62454 -3749.69578 2115.88593 18.03078 1584.43186 DYNA INTERN> 681.27161 933.40104 0.00000 392.43098 305.51796 DYNA EXTERN> -1846.87653 -3768.00374 0.00000 -2520.72788 0.00000 DYNA PRESS> 0.00000 -1056.28791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 325800 651.60000 -3767.72657 2055.25997 -5822.98654 301.22437 DYNA PROP> 21.62454 -3755.25459 2115.88593 12.47197 1584.43186 DYNA INTERN> 681.27161 933.40104 0.00000 392.43098 305.51796 DYNA EXTERN> -1846.87653 -3768.00374 0.00000 -2520.72788 0.00000 DYNA PRESS> 0.00000 -1056.28791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325800 UPDECI: Nonbond update at step 325820 UPDECI: Nonbond update at step 325840 UPDECI: Nonbond update at step 325860 UPDECI: Nonbond update at step 325880 DYNA> 325900 651.80000 -3767.66568 2056.89014 -5824.55582 301.46329 DYNA PROP> 21.61315 -3749.31499 2117.79806 18.35069 2215.70539 DYNA INTERN> 695.57940 953.40492 0.00000 364.02396 291.61439 DYNA EXTERN> -1864.54821 -3741.32919 0.00000 -2523.30109 0.00000 DYNA PRESS> 0.00000 -1477.13692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 325900 UPDECI: Nonbond update at step 325920 UPDECI: Nonbond update at step 325940 UPDECI: Nonbond update at step 325960 UPDECI: Nonbond update at step 325980 DYNA> 326000 652.00000 -3769.20292 2046.77419 -5815.97711 299.98067 DYNA PROP> 21.62923 -3749.30012 2106.47921 19.90280 3182.08752 DYNA INTERN> 711.06137 936.85581 0.00000 386.00940 310.06787 DYNA EXTERN> -1876.98555 -3761.17944 0.00000 -2521.80657 0.00000 DYNA PRESS> 0.00000 -2121.39168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 652.00000 -3769.99283 2041.74447 -5811.73730 299.24350 AVER PROP> 21.44410 -3750.16571 2101.22809 19.82712 2121.07553 AVER INTERN> 676.53585 944.16668 0.00000 389.41237 307.52763 AVER EXTERN> -1853.47441 -3749.13645 0.00000 -2526.76898 0.00000 AVER PRESS> 0.00000 -1414.05035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 652.00000 1.34018 24.92707 25.61873 3.65338 FLUC PROP> 0.23418 0.64380 24.26638 1.24976 695.08416 FLUC INTERN> 17.64938 22.16213 0.00000 13.62797 12.88910 FLUC EXTERN> 17.66664 14.77580 0.00000 5.30583 0.00000 FLUC PRESS> 0.00000 463.38944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77045155E-03 1.77045155E-03 E AT STEP 0 : -3751.0518 -3751.0518 CORR. COEFFICIENT : 0.79385386 0.79385386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 326000 652.00000 -3769.20292 2046.77419 -5815.97711 299.98067 DYNA PROP> 21.62923 -3750.35181 2106.47921 18.85111 3182.08752 DYNA INTERN> 711.06137 936.85581 0.00000 386.00940 310.06787 DYNA EXTERN> -1876.98555 -3761.17944 0.00000 -2521.80657 0.00000 DYNA PRESS> 0.00000 -2121.39168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326000 UPDECI: Nonbond update at step 326020 UPDECI: Nonbond update at step 326040 UPDECI: Nonbond update at step 326060 UPDECI: Nonbond update at step 326080 DYNA> 326100 652.20000 -3768.28973 2066.57559 -5834.86532 302.88281 DYNA PROP> 21.53334 -3748.06495 2125.84728 20.22478 1549.90412 DYNA INTERN> 667.33640 926.77565 0.00000 377.79126 324.77884 DYNA EXTERN> -1864.94717 -3753.07916 0.00000 -2513.52114 0.00000 DYNA PRESS> 0.00000 -1033.26942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326100 UPDECI: Nonbond update at step 326120 UPDECI: Nonbond update at step 326140 UPDECI: Nonbond update at step 326160 UPDECI: Nonbond update at step 326180 DYNA> 326200 652.40000 -3767.62565 2027.86538 -5795.49102 297.20934 DYNA PROP> 21.79584 -3749.07997 2088.75773 18.54568 2820.92907 DYNA INTERN> 707.35865 971.95463 0.00000 368.44277 304.87863 DYNA EXTERN> -1895.73661 -3732.32215 0.00000 -2520.06694 0.00000 DYNA PRESS> 0.00000 -1880.61938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 326200 652.40000 -3767.62565 2027.86538 -5795.49102 297.20934 DYNA PROP> 21.79584 -3749.01894 2088.75773 18.60671 2820.92907 DYNA INTERN> 707.35865 971.95463 0.00000 368.44277 304.87863 DYNA EXTERN> -1895.73661 -3732.32215 0.00000 -2520.06694 0.00000 DYNA PRESS> 0.00000 -1880.61938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326200 UPDECI: Nonbond update at step 326220 UPDECI: Nonbond update at step 326240 UPDECI: Nonbond update at step 326260 UPDECI: Nonbond update at step 326280 DYNA> 326300 652.60000 -3769.76788 2034.18489 -5803.95277 298.13555 DYNA PROP> 21.48812 -3750.61484 2094.09726 19.15303 2428.47403 DYNA INTERN> 698.24507 928.41799 0.00000 386.63458 302.29184 DYNA EXTERN> -1833.84447 -3760.55017 0.00000 -2525.14760 0.00000 DYNA PRESS> 0.00000 -1618.98268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326300 UPDECI: Nonbond update at step 326320 UPDECI: Nonbond update at step 326340 UPDECI: Nonbond update at step 326360 UPDECI: Nonbond update at step 326380 DYNA> 326400 652.80000 -3771.16330 2075.40583 -5846.56913 304.17700 DYNA PROP> 21.13811 -3750.83104 2134.29523 20.33226 2980.42426 DYNA INTERN> 667.56276 910.33303 0.00000 360.85828 311.38068 DYNA EXTERN> -1861.68397 -3673.39071 0.00000 -2561.62919 0.00000 DYNA PRESS> 0.00000 -1986.94951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 326400 652.80000 -3771.16330 2075.40583 -5846.56913 304.17700 DYNA PROP> 21.13811 -3755.02935 2134.29523 16.13395 2980.42426 DYNA INTERN> 667.56276 910.33303 0.00000 360.85828 311.38068 DYNA EXTERN> -1861.68397 -3673.39071 0.00000 -2561.62919 0.00000 DYNA PRESS> 0.00000 -1986.94951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326400 UPDECI: Nonbond update at step 326420 UPDECI: Nonbond update at step 326440 UPDECI: Nonbond update at step 326460 UPDECI: Nonbond update at step 326480 DYNA> 326500 653.00000 -3769.90057 2045.61437 -5815.51493 299.81068 DYNA PROP> 21.65149 -3750.83714 2106.07395 19.06343 2546.80030 DYNA INTERN> 667.13821 954.23149 0.00000 395.83401 289.41732 DYNA EXTERN> -1854.82258 -3695.55866 0.00000 -2571.75473 0.00000 DYNA PRESS> 0.00000 -1697.86687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326500 UPDECI: Nonbond update at step 326520 UPDECI: Nonbond update at step 326540 UPDECI: Nonbond update at step 326560 UPDECI: Nonbond update at step 326580 DYNA> 326600 653.20000 -3772.17698 2081.58803 -5853.76500 305.08308 DYNA PROP> 20.96035 -3750.85445 2138.84516 21.32252 2797.51116 DYNA INTERN> 630.83121 929.31519 0.00000 392.52876 299.38035 DYNA EXTERN> -1828.80509 -3722.49092 0.00000 -2554.52450 0.00000 DYNA PRESS> 0.00000 -1865.00744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 326600 653.20000 -3772.17698 2081.58803 -5853.76500 305.08308 DYNA PROP> 20.96035 -3760.30933 2138.84516 11.86764 2797.51116 DYNA INTERN> 630.83121 929.31519 0.00000 392.52876 299.38035 DYNA EXTERN> -1828.80509 -3722.49092 0.00000 -2554.52450 0.00000 DYNA PRESS> 0.00000 -1865.00744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326600 UPDECI: Nonbond update at step 326620 UPDECI: Nonbond update at step 326640 UPDECI: Nonbond update at step 326660 UPDECI: Nonbond update at step 326680 DYNA> 326700 653.40000 -3770.02867 2021.87312 -5791.90178 296.33110 DYNA PROP> 21.04451 -3749.51186 2079.55985 20.51681 1294.56025 DYNA INTERN> 640.72076 953.30444 0.00000 396.28814 285.34280 DYNA EXTERN> -1831.91893 -3693.68467 0.00000 -2541.95432 0.00000 DYNA PRESS> 0.00000 -863.04016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326700 UPDECI: Nonbond update at step 326720 UPDECI: Nonbond update at step 326740 UPDECI: Nonbond update at step 326760 UPDECI: Nonbond update at step 326780 DYNA> 326800 653.60000 -3770.46825 2047.96577 -5818.43402 300.15531 DYNA PROP> 21.09474 -3750.68970 2106.16902 19.77855 1664.34739 DYNA INTERN> 641.68814 930.57624 0.00000 397.05746 315.00315 DYNA EXTERN> -1830.76864 -3719.04708 0.00000 -2552.94328 0.00000 DYNA PRESS> 0.00000 -1109.56493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 326800 653.60000 -3770.46825 2047.96577 -5818.43402 300.15531 DYNA PROP> 21.09474 -3748.60728 2106.16902 21.86097 1664.34739 DYNA INTERN> 641.68814 930.57624 0.00000 397.05746 315.00315 DYNA EXTERN> -1830.76864 -3719.04708 0.00000 -2552.94328 0.00000 DYNA PRESS> 0.00000 -1109.56493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326800 UPDECI: Nonbond update at step 326820 UPDECI: Nonbond update at step 326840 UPDECI: Nonbond update at step 326860 UPDECI: Nonbond update at step 326880 DYNA> 326900 653.80000 -3768.54187 2014.29872 -5782.84059 295.22098 DYNA PROP> 21.58259 -3751.18072 2074.28870 17.36115 2108.81483 DYNA INTERN> 699.01062 952.53866 0.00000 373.10985 295.72720 DYNA EXTERN> -1831.94409 -3718.45075 0.00000 -2552.83209 0.00000 DYNA PRESS> 0.00000 -1405.87655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 326900 UPDECI: Nonbond update at step 326920 UPDECI: Nonbond update at step 326940 UPDECI: Nonbond update at step 326960 UPDECI: Nonbond update at step 326980 DYNA> 327000 654.00000 -3769.24053 1997.08546 -5766.32599 292.69816 DYNA PROP> 21.21904 -3750.93873 2056.44854 18.30180 2197.27017 DYNA INTERN> 666.19213 933.69106 0.00000 380.36664 323.93724 DYNA EXTERN> -1790.95533 -3721.22944 0.00000 -2558.32828 0.00000 DYNA PRESS> 0.00000 -1464.84678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 654.00000 -3769.81829 2045.19798 -5815.01627 299.74965 AVER PROP> 21.37375 -3750.10570 2104.33680 19.71259 2126.96410 AVER INTERN> 671.01340 939.59372 0.00000 381.93639 302.53847 AVER EXTERN> -1848.04637 -3718.56843 0.00000 -2543.48344 0.00000 AVER PRESS> 0.00000 -1417.97607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 654.00000 1.39983 24.05160 24.68887 3.52507 FLUC PROP> 0.24925 0.94059 23.34781 1.22433 818.96952 FLUC INTERN> 17.94697 21.11732 0.00000 12.73054 11.91256 FLUC EXTERN> 22.02283 27.25354 0.00000 21.24084 0.00000 FLUC PRESS> 0.00000 545.97968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.31805162E-03 -2.31805162E-03 E AT STEP 0 : -3748.9455 -3748.9455 CORR. COEFFICIENT : -0.71143008 -0.71143008 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 327000 654.00000 -3769.24053 1997.08546 -5766.32599 292.69816 DYNA PROP> 21.21904 -3751.93379 2056.44854 17.30674 2197.27017 DYNA INTERN> 666.19213 933.69106 0.00000 380.36664 323.93724 DYNA EXTERN> -1790.95533 -3721.22944 0.00000 -2558.32828 0.00000 DYNA PRESS> 0.00000 -1464.84678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327000 UPDECI: Nonbond update at step 327020 UPDECI: Nonbond update at step 327040 UPDECI: Nonbond update at step 327060 UPDECI: Nonbond update at step 327080 DYNA> 327100 654.20000 -3769.21672 2015.61176 -5784.82848 295.41342 DYNA PROP> 21.16909 -3750.79411 2074.41718 18.42262 2058.13269 DYNA INTERN> 654.49343 961.42550 0.00000 406.45438 315.48416 DYNA EXTERN> -1838.01539 -3724.85618 0.00000 -2559.81438 0.00000 DYNA PRESS> 0.00000 -1372.08846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327100 UPDECI: Nonbond update at step 327120 UPDECI: Nonbond update at step 327140 UPDECI: Nonbond update at step 327160 UPDECI: Nonbond update at step 327180 DYNA> 327200 654.40000 -3772.09569 2060.45627 -5832.55196 301.98595 DYNA PROP> 20.75400 -3750.68146 2116.20516 21.41422 1665.26035 DYNA INTERN> 631.05324 951.04969 0.00000 368.09694 293.35655 DYNA EXTERN> -1811.68109 -3704.20572 0.00000 -2560.22157 0.00000 DYNA PRESS> 0.00000 -1110.17357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 327200 654.40000 -3772.09569 2060.45627 -5832.55196 301.98595 DYNA PROP> 20.75400 -3746.87030 2116.20516 25.22539 1665.26035 DYNA INTERN> 631.05324 951.04969 0.00000 368.09694 293.35655 DYNA EXTERN> -1811.68109 -3704.20572 0.00000 -2560.22157 0.00000 DYNA PRESS> 0.00000 -1110.17357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327200 UPDECI: Nonbond update at step 327220 UPDECI: Nonbond update at step 327240 UPDECI: Nonbond update at step 327260 UPDECI: Nonbond update at step 327280 DYNA> 327300 654.60000 -3771.02210 2057.24321 -5828.26531 301.51504 DYNA PROP> 20.82198 -3749.92887 2113.27928 21.09322 2423.44492 DYNA INTERN> 648.98980 924.57755 0.00000 416.37218 305.23878 DYNA EXTERN> -1803.62009 -3773.65468 0.00000 -2546.16884 0.00000 DYNA PRESS> 0.00000 -1615.62994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327300 UPDECI: Nonbond update at step 327320 UPDECI: Nonbond update at step 327340 UPDECI: Nonbond update at step 327360 UPDECI: Nonbond update at step 327380 DYNA> 327400 654.80000 -3767.78314 2066.21433 -5833.99747 302.82987 DYNA PROP> 21.35619 -3749.79080 2124.88062 17.99234 414.53305 DYNA INTERN> 644.40230 949.04137 0.00000 374.82556 284.36359 DYNA EXTERN> -1818.55862 -3717.14673 0.00000 -2550.92493 0.00000 DYNA PRESS> 0.00000 -276.35537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 327400 654.80000 -3767.78314 2066.21433 -5833.99747 302.82987 DYNA PROP> 21.35619 -3751.72764 2124.88062 16.05550 414.53305 DYNA INTERN> 644.40230 949.04137 0.00000 374.82556 284.36359 DYNA EXTERN> -1818.55862 -3717.14673 0.00000 -2550.92493 0.00000 DYNA PRESS> 0.00000 -276.35537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327400 UPDECI: Nonbond update at step 327420 UPDECI: Nonbond update at step 327440 UPDECI: Nonbond update at step 327460 UPDECI: Nonbond update at step 327480 DYNA> 327500 655.00000 -3768.09505 2041.31071 -5809.40576 299.17993 DYNA PROP> 21.25737 -3749.81440 2099.89456 18.28065 2473.42276 DYNA INTERN> 698.39197 951.61343 0.00000 384.31948 288.16252 DYNA EXTERN> -1832.82519 -3748.74306 0.00000 -2550.32490 0.00000 DYNA PRESS> 0.00000 -1648.94851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327500 UPDECI: Nonbond update at step 327520 UPDECI: Nonbond update at step 327540 UPDECI: Nonbond update at step 327560 UPDECI: Nonbond update at step 327580 DYNA> 327600 655.20000 -3768.29706 2015.93097 -5784.22803 295.46020 DYNA PROP> 21.26739 -3749.60484 2074.12061 18.69222 2878.30788 DYNA INTERN> 645.76209 980.01459 0.00000 390.99159 302.46272 DYNA EXTERN> -1817.87230 -3726.18146 0.00000 -2559.40527 0.00000 DYNA PRESS> 0.00000 -1918.87192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 327600 655.20000 -3768.29706 2015.93097 -5784.22803 295.46020 DYNA PROP> 21.26739 -3739.60988 2074.12061 28.68718 2878.30788 DYNA INTERN> 645.76209 980.01459 0.00000 390.99159 302.46272 DYNA EXTERN> -1817.87230 -3726.18146 0.00000 -2559.40527 0.00000 DYNA PRESS> 0.00000 -1918.87192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327600 UPDECI: Nonbond update at step 327620 UPDECI: Nonbond update at step 327640 UPDECI: Nonbond update at step 327660 UPDECI: Nonbond update at step 327680 DYNA> 327700 655.40000 -3767.49648 2045.51190 -5813.00838 299.79566 DYNA PROP> 21.43215 -3748.75712 2104.59005 18.73936 3920.30304 DYNA INTERN> 684.84353 945.19718 0.00000 366.54273 314.71187 DYNA EXTERN> -1857.56129 -3712.08448 0.00000 -2554.65793 0.00000 DYNA PRESS> 0.00000 -2613.53536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327700 UPDECI: Nonbond update at step 327720 UPDECI: Nonbond update at step 327740 UPDECI: Nonbond update at step 327760 UPDECI: Nonbond update at step 327780 DYNA> 327800 655.60000 -3766.54682 2050.54810 -5817.09493 300.53378 DYNA PROP> 21.23292 -3747.35362 2109.51542 19.19321 2627.80484 DYNA INTERN> 655.19371 953.13880 0.00000 376.75866 306.67903 DYNA EXTERN> -1833.31728 -3744.34216 0.00000 -2531.20568 0.00000 DYNA PRESS> 0.00000 -1751.86990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 327800 655.60000 -3766.54682 2050.54810 -5817.09493 300.53378 DYNA PROP> 21.23292 -3747.47985 2109.51542 19.06697 2627.80484 DYNA INTERN> 655.19371 953.13880 0.00000 376.75866 306.67903 DYNA EXTERN> -1833.31728 -3744.34216 0.00000 -2531.20568 0.00000 DYNA PRESS> 0.00000 -1751.86990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327800 UPDECI: Nonbond update at step 327820 UPDECI: Nonbond update at step 327840 UPDECI: Nonbond update at step 327860 UPDECI: Nonbond update at step 327880 DYNA> 327900 655.80000 -3766.37162 2077.90085 -5844.27247 304.54267 DYNA PROP> 21.19227 -3746.75527 2136.21130 19.61635 2518.16698 DYNA INTERN> 676.86871 918.72709 0.00000 373.27830 306.10490 DYNA EXTERN> -1845.89460 -3744.98181 0.00000 -2528.37505 0.00000 DYNA PRESS> 0.00000 -1678.77799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 327900 UPDECI: Nonbond update at step 327920 UPDECI: Nonbond update at step 327940 UPDECI: Nonbond update at step 327960 UPDECI: Nonbond update at step 327980 DYNA> 328000 656.00000 -3766.85278 2042.24658 -5809.09936 299.31709 DYNA PROP> 21.09222 -3747.03906 2100.46840 19.81371 2746.55670 DYNA INTERN> 665.45929 929.78574 0.00000 399.33638 300.03048 DYNA EXTERN> -1864.78635 -3698.22797 0.00000 -2540.69693 0.00000 DYNA PRESS> 0.00000 -1831.03780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 656.00000 -3768.49899 2041.91593 -5810.41492 299.26863 AVER PROP> 21.16019 -3749.16028 2099.93039 19.33871 2101.80086 AVER INTERN> 663.33414 943.19676 0.00000 387.50110 301.36203 AVER EXTERN> -1828.63217 -3729.17660 0.00000 -2548.00018 0.00000 AVER PRESS> 0.00000 -1401.20057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 656.00000 1.70218 24.15466 24.74505 3.54017 FLUC PROP> 0.21592 1.42501 23.50114 1.16078 752.31651 FLUC INTERN> 17.50882 21.25454 0.00000 13.27091 11.50870 FLUC EXTERN> 20.24901 22.33759 0.00000 10.60611 0.00000 FLUC PRESS> 0.00000 501.54434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.55184346E-03 4.55184346E-03 E AT STEP 0 : -3751.4385 -3751.4385 CORR. COEFFICIENT : 0.92210063 0.92210063 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 328000 656.00000 -3766.85278 2042.24658 -5809.09936 299.31709 DYNA PROP> 21.09222 -3747.01223 2100.46840 19.84054 2746.55670 DYNA INTERN> 665.45929 929.78574 0.00000 399.33638 300.03048 DYNA EXTERN> -1864.78635 -3698.22797 0.00000 -2540.69693 0.00000 DYNA PRESS> 0.00000 -1831.03780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328000 UPDECI: Nonbond update at step 328020 UPDECI: Nonbond update at step 328040 UPDECI: Nonbond update at step 328060 UPDECI: Nonbond update at step 328080 DYNA> 328100 656.20000 -3767.48226 2071.59913 -5839.08139 303.61908 DYNA PROP> 21.23202 -3747.50404 2130.18113 19.97822 2284.18320 DYNA INTERN> 686.12603 937.09341 0.00000 376.87764 290.48892 DYNA EXTERN> -1840.51198 -3746.47429 0.00000 -2542.68111 0.00000 DYNA PRESS> 0.00000 -1522.78880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328100 UPDECI: Nonbond update at step 328120 UPDECI: Nonbond update at step 328140 UPDECI: Nonbond update at step 328160 UPDECI: Nonbond update at step 328180 DYNA> 328200 656.40000 -3766.79720 2006.10045 -5772.89764 294.01942 DYNA PROP> 21.33737 -3747.67267 2065.13684 19.12453 1083.88942 DYNA INTERN> 653.79740 967.04822 0.00000 374.74830 313.46944 DYNA EXTERN> -1827.33158 -3713.53384 0.00000 -2541.09558 0.00000 DYNA PRESS> 0.00000 -722.59295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 328200 656.40000 -3766.79720 2006.10045 -5772.89764 294.01942 DYNA PROP> 21.33737 -3747.04043 2065.13684 19.75677 1083.88942 DYNA INTERN> 653.79740 967.04822 0.00000 374.74830 313.46944 DYNA EXTERN> -1827.33158 -3713.53384 0.00000 -2541.09558 0.00000 DYNA PRESS> 0.00000 -722.59295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328200 UPDECI: Nonbond update at step 328220 UPDECI: Nonbond update at step 328240 UPDECI: Nonbond update at step 328260 UPDECI: Nonbond update at step 328280 DYNA> 328300 656.60000 -3765.85369 2025.29019 -5791.14388 296.83192 DYNA PROP> 21.60868 -3748.61902 2085.56014 17.23468 2070.72887 DYNA INTERN> 691.44849 925.62690 0.00000 394.42636 285.91418 DYNA EXTERN> -1816.79638 -3713.44508 0.00000 -2558.31835 0.00000 DYNA PRESS> 0.00000 -1380.48592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328300 UPDECI: Nonbond update at step 328320 UPDECI: Nonbond update at step 328340 UPDECI: Nonbond update at step 328360 UPDECI: Nonbond update at step 328380 DYNA> 328400 656.80000 -3768.86880 2072.15478 -5841.02358 303.70052 DYNA PROP> 20.95074 -3747.75517 2129.02983 21.11363 2461.84831 DYNA INTERN> 671.19259 927.78507 0.00000 399.49370 290.70410 DYNA EXTERN> -1852.89350 -3737.79260 0.00000 -2539.51294 0.00000 DYNA PRESS> 0.00000 -1641.23220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 328400 656.80000 -3768.86880 2072.15478 -5841.02358 303.70052 DYNA PROP> 20.95074 -3746.77278 2129.02983 22.09602 2461.84831 DYNA INTERN> 671.19259 927.78507 0.00000 399.49370 290.70410 DYNA EXTERN> -1852.89350 -3737.79260 0.00000 -2539.51294 0.00000 DYNA PRESS> 0.00000 -1641.23220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328400 UPDECI: Nonbond update at step 328420 UPDECI: Nonbond update at step 328440 UPDECI: Nonbond update at step 328460 UPDECI: Nonbond update at step 328480 DYNA> 328500 657.00000 -3768.30400 2049.00074 -5817.30474 300.30700 DYNA PROP> 20.92468 -3747.30638 2106.14274 20.99762 2387.07090 DYNA INTERN> 660.15075 970.91268 0.00000 378.50049 283.88844 DYNA EXTERN> -1827.65134 -3745.08004 0.00000 -2538.02572 0.00000 DYNA PRESS> 0.00000 -1591.38060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328500 UPDECI: Nonbond update at step 328520 UPDECI: Nonbond update at step 328540 UPDECI: Nonbond update at step 328560 UPDECI: Nonbond update at step 328580 DYNA> 328600 657.20000 -3768.11358 2079.76272 -5847.87630 304.81556 DYNA PROP> 20.85155 -3747.29393 2136.89983 20.81965 1847.16643 DYNA INTERN> 651.97560 927.06452 0.00000 391.21582 310.45694 DYNA EXTERN> -1829.70030 -3767.02999 0.00000 -2531.85889 0.00000 DYNA PRESS> 0.00000 -1231.44429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 328600 657.20000 -3768.11358 2079.76272 -5847.87630 304.81556 DYNA PROP> 20.85155 -3749.93035 2136.89983 18.18323 1847.16643 DYNA INTERN> 651.97560 927.06452 0.00000 391.21582 310.45694 DYNA EXTERN> -1829.70030 -3767.02999 0.00000 -2531.85889 0.00000 DYNA PRESS> 0.00000 -1231.44429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328600 UPDECI: Nonbond update at step 328620 UPDECI: Nonbond update at step 328640 UPDECI: Nonbond update at step 328660 UPDECI: Nonbond update at step 328680 DYNA> 328700 657.40000 -3766.17734 2016.25227 -5782.42962 295.50730 DYNA PROP> 21.45243 -3747.78266 2076.14903 18.39468 2520.97600 DYNA INTERN> 669.20101 967.94389 0.00000 386.35504 289.06404 DYNA EXTERN> -1809.22517 -3747.02257 0.00000 -2538.74585 0.00000 DYNA PRESS> 0.00000 -1680.65067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328700 UPDECI: Nonbond update at step 328720 UPDECI: Nonbond update at step 328740 UPDECI: Nonbond update at step 328760 UPDECI: Nonbond update at step 328780 DYNA> 328800 657.60000 -3769.80820 2072.70512 -5842.51332 303.78117 DYNA PROP> 20.99446 -3747.79437 2129.03302 22.01383 1527.13831 DYNA INTERN> 653.43494 938.00556 0.00000 399.21173 269.85346 DYNA EXTERN> -1816.67227 -3725.31603 0.00000 -2561.03072 0.00000 DYNA PRESS> 0.00000 -1018.09221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 328800 657.60000 -3769.80820 2072.70512 -5842.51332 303.78117 DYNA PROP> 20.99446 -3748.64870 2129.03302 21.15950 1527.13831 DYNA INTERN> 653.43494 938.00556 0.00000 399.21173 269.85346 DYNA EXTERN> -1816.67227 -3725.31603 0.00000 -2561.03072 0.00000 DYNA PRESS> 0.00000 -1018.09221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328800 UPDECI: Nonbond update at step 328820 UPDECI: Nonbond update at step 328840 UPDECI: Nonbond update at step 328860 UPDECI: Nonbond update at step 328880 DYNA> 328900 657.80000 -3767.66340 2057.48573 -5825.14912 301.55058 DYNA PROP> 21.12408 -3747.28002 2115.51726 20.38338 1071.38829 DYNA INTERN> 639.50779 949.39191 0.00000 387.30819 317.97375 DYNA EXTERN> -1836.03477 -3739.94291 0.00000 -2543.35309 0.00000 DYNA PRESS> 0.00000 -714.25886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 328900 UPDECI: Nonbond update at step 328920 UPDECI: Nonbond update at step 328940 UPDECI: Nonbond update at step 328960 UPDECI: Nonbond update at step 328980 DYNA> 329000 658.00000 -3767.28172 2062.24088 -5829.52260 302.24751 DYNA PROP> 21.19229 -3747.13734 2120.64813 20.14438 2506.31495 DYNA INTERN> 663.81653 935.23039 0.00000 371.24331 297.32363 DYNA EXTERN> -1846.20525 -3713.34339 0.00000 -2537.58783 0.00000 DYNA PRESS> 0.00000 -1670.87663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 658.00000 -3767.15025 2044.80835 -5811.95860 299.69255 AVER PROP> 21.24532 -3747.63110 2103.36318 19.51916 2082.40940 AVER INTERN> 665.82141 946.38152 0.00000 384.87389 300.53574 AVER EXTERN> -1835.80034 -3730.73474 0.00000 -2543.03608 0.00000 AVER PRESS> 0.00000 -1388.27293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 658.00000 1.23839 25.74041 26.41912 3.77258 FLUC PROP> 0.23776 0.44803 25.06529 1.28440 773.79939 FLUC INTERN> 17.28047 20.45199 0.00000 11.57546 10.98980 FLUC EXTERN> 20.31717 22.31208 0.00000 10.02846 0.00000 FLUC PRESS> 0.00000 515.86626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.68907670E-05 8.68907670E-05 E AT STEP 0 : -3747.6746 -3747.6746 CORR. COEFFICIENT : 5.59853396E-02 5.59853396E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 329000 658.00000 -3767.28172 2062.24088 -5829.52260 302.24751 DYNA PROP> 21.19229 -3744.98608 2120.64813 22.29564 2506.31495 DYNA INTERN> 663.81653 935.23039 0.00000 371.24331 297.32363 DYNA EXTERN> -1846.20525 -3713.34339 0.00000 -2537.58783 0.00000 DYNA PRESS> 0.00000 -1670.87663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329000 UPDECI: Nonbond update at step 329020 UPDECI: Nonbond update at step 329040 UPDECI: Nonbond update at step 329060 UPDECI: Nonbond update at step 329080 DYNA> 329100 658.20000 -3766.83319 2024.00092 -5790.83410 296.64296 DYNA PROP> 21.52399 -3746.97928 2082.90770 19.85391 2062.06443 DYNA INTERN> 667.72286 957.05455 0.00000 373.13420 297.39282 DYNA EXTERN> -1799.52383 -3749.48287 0.00000 -2537.13182 0.00000 DYNA PRESS> 0.00000 -1374.70962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329100 UPDECI: Nonbond update at step 329120 UPDECI: Nonbond update at step 329140 UPDECI: Nonbond update at step 329160 UPDECI: Nonbond update at step 329180 DYNA> 329200 658.40000 -3766.47152 2031.13660 -5797.60812 297.68878 DYNA PROP> 21.26850 -3746.43504 2089.98744 20.03649 1086.17271 DYNA INTERN> 654.85562 963.35556 0.00000 377.36351 317.81979 DYNA EXTERN> -1869.13580 -3700.19658 0.00000 -2541.67023 0.00000 DYNA PRESS> 0.00000 -724.11514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 329200 658.40000 -3766.47152 2031.13660 -5797.60812 297.68878 DYNA PROP> 21.26850 -3746.66416 2089.98744 19.80736 1086.17271 DYNA INTERN> 654.85562 963.35556 0.00000 377.36351 317.81979 DYNA EXTERN> -1869.13580 -3700.19658 0.00000 -2541.67023 0.00000 DYNA PRESS> 0.00000 -724.11514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329200 UPDECI: Nonbond update at step 329220 UPDECI: Nonbond update at step 329240 UPDECI: Nonbond update at step 329260 UPDECI: Nonbond update at step 329280 DYNA> 329300 658.60000 -3767.04741 2062.89096 -5829.93836 302.34278 DYNA PROP> 21.26715 -3746.51295 2121.23588 20.53446 2233.68287 DYNA INTERN> 665.40119 933.07777 0.00000 379.72499 308.98773 DYNA EXTERN> -1850.13343 -3731.52517 0.00000 -2535.47145 0.00000 DYNA PRESS> 0.00000 -1489.12192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329300 UPDECI: Nonbond update at step 329320 UPDECI: Nonbond update at step 329340 UPDECI: Nonbond update at step 329360 UPDECI: Nonbond update at step 329380 DYNA> 329400 658.80000 -3767.84978 2096.63072 -5864.48050 307.28777 DYNA PROP> 20.89675 -3746.45427 2153.89905 21.39551 1043.45949 DYNA INTERN> 631.71613 932.35478 0.00000 390.71115 299.54796 DYNA EXTERN> -1872.63644 -3718.00798 0.00000 -2528.16609 0.00000 DYNA PRESS> 0.00000 -695.63966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 329400 658.80000 -3767.84978 2096.63072 -5864.48050 307.28777 DYNA PROP> 20.89675 -3751.83735 2153.89905 16.01243 1043.45949 DYNA INTERN> 631.71613 932.35478 0.00000 390.71115 299.54796 DYNA EXTERN> -1872.63644 -3718.00798 0.00000 -2528.16609 0.00000 DYNA PRESS> 0.00000 -695.63966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329400 UPDECI: Nonbond update at step 329420 UPDECI: Nonbond update at step 329440 UPDECI: Nonbond update at step 329460 UPDECI: Nonbond update at step 329480 DYNA> 329500 659.00000 -3766.39341 2044.95636 -5811.34978 299.71424 DYNA PROP> 21.18982 -3745.97650 2102.87890 20.41692 1815.25888 DYNA INTERN> 663.00096 930.97909 0.00000 417.37354 293.91441 DYNA EXTERN> -1849.62008 -3728.54920 0.00000 -2538.44850 0.00000 DYNA PRESS> 0.00000 -1210.17259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329500 UPDECI: Nonbond update at step 329520 UPDECI: Nonbond update at step 329540 UPDECI: Nonbond update at step 329560 UPDECI: Nonbond update at step 329580 DYNA> 329600 659.20000 -3763.25197 2016.48306 -5779.73503 295.54112 DYNA PROP> 21.61758 -3745.78183 2076.81943 17.47014 995.23608 DYNA INTERN> 657.97832 969.90842 0.00000 389.51674 311.27937 DYNA EXTERN> -1848.21395 -3716.70418 0.00000 -2543.49974 0.00000 DYNA PRESS> 0.00000 -663.49072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 329600 659.20000 -3763.25197 2016.48306 -5779.73503 295.54112 DYNA PROP> 21.61758 -3743.65302 2076.81943 19.59895 995.23608 DYNA INTERN> 657.97832 969.90842 0.00000 389.51674 311.27937 DYNA EXTERN> -1848.21395 -3716.70418 0.00000 -2543.49974 0.00000 DYNA PRESS> 0.00000 -663.49072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329600 UPDECI: Nonbond update at step 329620 UPDECI: Nonbond update at step 329640 UPDECI: Nonbond update at step 329660 UPDECI: Nonbond update at step 329680 DYNA> 329700 659.40000 -3765.51180 2065.40800 -5830.91980 302.71169 DYNA PROP> 21.21268 -3745.74154 2123.63824 19.77025 2119.01588 DYNA INTERN> 684.03805 913.70337 0.00000 374.90301 299.35745 DYNA EXTERN> -1845.49557 -3714.54653 0.00000 -2542.87956 0.00000 DYNA PRESS> 0.00000 -1412.67725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329700 UPDECI: Nonbond update at step 329720 UPDECI: Nonbond update at step 329740 UPDECI: Nonbond update at step 329760 UPDECI: Nonbond update at step 329780 DYNA> 329800 659.60000 -3764.39532 2014.61850 -5779.01382 295.26784 DYNA PROP> 21.30633 -3746.08759 2074.48048 18.30773 2847.39174 DYNA INTERN> 676.50318 993.33652 0.00000 382.30688 280.64949 DYNA EXTERN> -1849.31553 -3719.01928 0.00000 -2543.47507 0.00000 DYNA PRESS> 0.00000 -1898.26116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 329800 659.60000 -3764.39532 2014.61850 -5779.01382 295.26784 DYNA PROP> 21.30633 -3739.20237 2074.48048 25.19295 2847.39174 DYNA INTERN> 676.50318 993.33652 0.00000 382.30688 280.64949 DYNA EXTERN> -1849.31553 -3719.01928 0.00000 -2543.47507 0.00000 DYNA PRESS> 0.00000 -1898.26116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329800 UPDECI: Nonbond update at step 329820 UPDECI: Nonbond update at step 329840 UPDECI: Nonbond update at step 329860 UPDECI: Nonbond update at step 329880 DYNA> 329900 659.80000 -3766.52479 2059.52143 -5826.04622 301.84894 DYNA PROP> 20.86191 -3745.61494 2116.99539 20.90985 1941.70597 DYNA INTERN> 619.57248 952.14339 0.00000 401.38137 322.63138 DYNA EXTERN> -1856.02851 -3712.80045 0.00000 -2552.94588 0.00000 DYNA PRESS> 0.00000 -1294.47065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 329900 UPDECI: Nonbond update at step 329920 UPDECI: Nonbond update at step 329940 UPDECI: Nonbond update at step 329960 UPDECI: Nonbond update at step 329980 DYNA> 330000 660.00000 -3766.18862 2056.32159 -5822.51021 301.37996 DYNA PROP> 21.10220 -3746.14335 2114.80987 20.04527 3336.35545 DYNA INTERN> 670.70013 940.87312 0.00000 384.42348 311.96665 DYNA EXTERN> -1828.75332 -3754.34531 0.00000 -2547.37496 0.00000 DYNA PRESS> 0.00000 -2224.23697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 660.00000 -3765.86270 2047.92383 -5813.78653 300.14916 AVER PROP> 21.26421 -3746.26892 2106.70902 19.59377 2108.77123 AVER INTERN> 667.84272 948.37908 0.00000 384.80244 299.14548 AVER EXTERN> -1850.61567 -3721.93519 0.00000 -2541.40539 0.00000 AVER PRESS> 0.00000 -1405.84749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 660.00000 1.37782 24.70999 25.52186 3.62156 FLUC PROP> 0.24874 0.54383 23.91145 1.37547 752.63174 FLUC INTERN> 18.52980 20.58362 0.00000 15.49563 11.30173 FLUC EXTERN> 18.28388 18.86292 0.00000 6.52818 0.00000 FLUC PRESS> 0.00000 501.75449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.56260519E-03 1.56260519E-03 E AT STEP 0 : -3747.0510 -3747.0510 CORR. COEFFICIENT : 0.82945530 0.82945530 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 330000 660.00000 -3766.18862 2056.32159 -5822.51021 301.37996 DYNA PROP> 21.10220 -3746.55042 2114.80987 19.63820 3336.35545 DYNA INTERN> 670.70013 940.87312 0.00000 384.42348 311.96665 DYNA EXTERN> -1828.75332 -3754.34531 0.00000 -2547.37496 0.00000 DYNA PRESS> 0.00000 -2224.23697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330000 UPDECI: Nonbond update at step 330020 UPDECI: Nonbond update at step 330040 UPDECI: Nonbond update at step 330060 UPDECI: Nonbond update at step 330080 DYNA> 330100 660.20000 -3766.06243 2050.82870 -5816.89113 300.57491 DYNA PROP> 21.44077 -3746.07334 2110.01705 19.98909 2802.60719 DYNA INTERN> 670.71927 983.32105 0.00000 377.82470 305.69262 DYNA EXTERN> -1879.00110 -3720.35180 0.00000 -2555.09586 0.00000 DYNA PRESS> 0.00000 -1868.40479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330100 UPDECI: Nonbond update at step 330120 UPDECI: Nonbond update at step 330140 UPDECI: Nonbond update at step 330160 UPDECI: Nonbond update at step 330180 DYNA> 330200 660.40000 -3766.02563 2066.14447 -5832.17011 302.81963 DYNA PROP> 21.44193 -3746.27400 2125.40042 19.75163 2606.90425 DYNA INTERN> 692.23058 919.46817 0.00000 385.49932 296.25370 DYNA EXTERN> -1833.77616 -3748.21639 0.00000 -2543.62932 0.00000 DYNA PRESS> 0.00000 -1737.93617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 330200 660.40000 -3766.02563 2066.14447 -5832.17011 302.81963 DYNA PROP> 21.44193 -3743.69566 2125.40042 22.32998 2606.90425 DYNA INTERN> 692.23058 919.46817 0.00000 385.49932 296.25370 DYNA EXTERN> -1833.77616 -3748.21639 0.00000 -2543.62932 0.00000 DYNA PRESS> 0.00000 -1737.93617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330200 UPDECI: Nonbond update at step 330220 UPDECI: Nonbond update at step 330240 UPDECI: Nonbond update at step 330260 UPDECI: Nonbond update at step 330280 DYNA> 330300 660.60000 -3768.05303 2050.59379 -5818.64682 300.54048 DYNA PROP> 20.91557 -3746.83111 2108.72022 21.22192 2385.47809 DYNA INTERN> 638.98338 950.94884 0.00000 383.58329 311.62169 DYNA EXTERN> -1792.42707 -3751.38305 0.00000 -2559.97389 0.00000 DYNA PRESS> 0.00000 -1590.31873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330300 UPDECI: Nonbond update at step 330320 UPDECI: Nonbond update at step 330340 UPDECI: Nonbond update at step 330360 UPDECI: Nonbond update at step 330380 DYNA> 330400 660.80000 -3766.97840 2024.37371 -5791.35212 296.69760 DYNA PROP> 21.42670 -3747.13065 2083.81213 19.84775 2370.57266 DYNA INTERN> 666.61051 965.12940 0.00000 378.24279 317.11509 DYNA EXTERN> -1817.58020 -3742.82401 0.00000 -2558.04570 0.00000 DYNA PRESS> 0.00000 -1580.38177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 330400 660.80000 -3766.97840 2024.37371 -5791.35212 296.69760 DYNA PROP> 21.42670 -3741.75981 2083.81213 25.21860 2370.57266 DYNA INTERN> 666.61051 965.12940 0.00000 378.24279 317.11509 DYNA EXTERN> -1817.58020 -3742.82401 0.00000 -2558.04570 0.00000 DYNA PRESS> 0.00000 -1580.38177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330400 UPDECI: Nonbond update at step 330420 UPDECI: Nonbond update at step 330440 UPDECI: Nonbond update at step 330460 UPDECI: Nonbond update at step 330480 DYNA> 330500 661.00000 -3765.08075 2003.05042 -5768.13117 293.57240 DYNA PROP> 21.49718 -3746.38937 2063.49893 18.69137 2070.30630 DYNA INTERN> 676.78788 938.16025 0.00000 417.71254 307.59671 DYNA EXTERN> -1816.37059 -3741.28573 0.00000 -2550.73223 0.00000 DYNA PRESS> 0.00000 -1380.20420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330500 UPDECI: Nonbond update at step 330520 UPDECI: Nonbond update at step 330540 UPDECI: Nonbond update at step 330560 UPDECI: Nonbond update at step 330580 DYNA> 330600 661.20000 -3766.96663 2058.10766 -5825.07429 301.64173 DYNA PROP> 21.10379 -3745.61160 2116.66976 21.35503 2803.16540 DYNA INTERN> 648.82884 938.63656 0.00000 392.76504 302.80899 DYNA EXTERN> -1832.28261 -3726.85368 0.00000 -2548.97743 0.00000 DYNA PRESS> 0.00000 -1868.77693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 330600 661.20000 -3766.96663 2058.10766 -5825.07429 301.64173 DYNA PROP> 21.10379 -3742.86662 2116.66976 24.10001 2803.16540 DYNA INTERN> 648.82884 938.63656 0.00000 392.76504 302.80899 DYNA EXTERN> -1832.28261 -3726.85368 0.00000 -2548.97743 0.00000 DYNA PRESS> 0.00000 -1868.77693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330600 UPDECI: Nonbond update at step 330620 UPDECI: Nonbond update at step 330640 UPDECI: Nonbond update at step 330660 UPDECI: Nonbond update at step 330680 DYNA> 330700 661.40000 -3764.93236 2040.07472 -5805.00708 298.99878 DYNA PROP> 21.60294 -3744.96591 2099.97069 19.96645 2512.57332 DYNA INTERN> 699.44176 915.22812 0.00000 399.48083 303.62403 DYNA EXTERN> -1842.44126 -3745.93535 0.00000 -2534.40521 0.00000 DYNA PRESS> 0.00000 -1675.04888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330700 UPDECI: Nonbond update at step 330720 UPDECI: Nonbond update at step 330740 UPDECI: Nonbond update at step 330760 UPDECI: Nonbond update at step 330780 DYNA> 330800 661.60000 -3763.10339 2006.01487 -5769.11826 294.00687 DYNA PROP> 21.71443 -3745.43528 2067.64918 17.66811 2808.00564 DYNA INTERN> 679.01818 944.55204 0.00000 362.22148 336.46426 DYNA EXTERN> -1826.38902 -3737.84008 0.00000 -2527.14511 0.00000 DYNA PRESS> 0.00000 -1872.00376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 330800 661.60000 -3763.10339 2006.01487 -5769.11826 294.00687 DYNA PROP> 21.71443 -3737.15126 2067.64918 25.95213 2808.00564 DYNA INTERN> 679.01818 944.55204 0.00000 362.22148 336.46426 DYNA EXTERN> -1826.38902 -3737.84008 0.00000 -2527.14511 0.00000 DYNA PRESS> 0.00000 -1872.00376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330800 UPDECI: Nonbond update at step 330820 UPDECI: Nonbond update at step 330840 UPDECI: Nonbond update at step 330860 UPDECI: Nonbond update at step 330880 DYNA> 330900 661.80000 -3764.97747 2047.43926 -5812.41674 300.07814 DYNA PROP> 21.14835 -3744.47788 2106.35232 20.49959 1662.39053 DYNA INTERN> 664.64289 921.77357 0.00000 385.49057 326.95085 DYNA EXTERN> -1865.56717 -3717.66237 0.00000 -2528.04508 0.00000 DYNA PRESS> 0.00000 -1108.26035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330900 UPDECI: Nonbond update at step 330920 UPDECI: Nonbond update at step 330940 UPDECI: Nonbond update at step 330960 UPDECI: Nonbond update at step 330980 DYNA> 331000 662.00000 -3764.19514 2041.16266 -5805.35780 299.15823 DYNA PROP> 21.34253 -3744.64825 2101.41156 19.54689 1682.41609 DYNA INTERN> 641.84152 960.75883 0.00000 382.72375 306.48046 DYNA EXTERN> -1851.82932 -3711.08847 0.00000 -2534.24458 0.00000 DYNA PRESS> 0.00000 -1121.61073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 662.00000 -3765.80938 2044.34170 -5810.15108 299.62416 AVER PROP> 21.36286 -3745.97757 2103.83494 19.83182 2088.73391 AVER INTERN> 669.35458 941.28952 0.00000 385.66582 304.94210 AVER EXTERN> -1833.93690 -3733.12759 0.00000 -2544.33861 0.00000 AVER PRESS> 0.00000 -1392.48927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 662.00000 1.40088 25.10059 25.79032 3.67881 FLUC PROP> 0.21905 0.84363 24.37473 1.24522 731.60189 FLUC INTERN> 17.52346 19.78562 0.00000 11.68729 12.41638 FLUC EXTERN> 21.13091 19.50505 0.00000 11.85696 0.00000 FLUC PRESS> 0.00000 487.73459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.18037049E-03 2.18037049E-03 E AT STEP 0 : -3747.0688 -3747.0688 CORR. COEFFICIENT : 0.74608675 0.74608675 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 331000 662.00000 -3764.19514 2041.16266 -5805.35780 299.15823 DYNA PROP> 21.34253 -3738.01403 2101.41156 26.18111 1682.41609 DYNA INTERN> 641.84152 960.75883 0.00000 382.72375 306.48046 DYNA EXTERN> -1851.82932 -3711.08847 0.00000 -2534.24458 0.00000 DYNA PRESS> 0.00000 -1121.61073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331000 UPDECI: Nonbond update at step 331020 UPDECI: Nonbond update at step 331040 UPDECI: Nonbond update at step 331060 UPDECI: Nonbond update at step 331080 DYNA> 331100 662.20000 -3765.66147 2041.93312 -5807.59459 299.27115 DYNA PROP> 21.34956 -3745.58988 2100.95204 20.07159 2559.59390 DYNA INTERN> 669.26400 956.57401 0.00000 398.42957 307.60012 DYNA EXTERN> -1850.12454 -3756.28265 0.00000 -2533.05511 0.00000 DYNA PRESS> 0.00000 -1706.39593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331100 UPDECI: Nonbond update at step 331120 UPDECI: Nonbond update at step 331140 UPDECI: Nonbond update at step 331160 UPDECI: Nonbond update at step 331180 DYNA> 331200 662.40000 -3765.75245 2066.03450 -5831.78696 302.80351 DYNA PROP> 21.29393 -3745.17422 2125.22639 20.57823 2398.67014 DYNA INTERN> 661.69959 968.60161 0.00000 366.86942 287.60249 DYNA EXTERN> -1851.82197 -3745.47683 0.00000 -2519.26126 0.00000 DYNA PRESS> 0.00000 -1599.11342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 331200 662.40000 -3765.75245 2066.03450 -5831.78696 302.80351 DYNA PROP> 21.29393 -3741.70813 2125.22639 24.04432 2398.67014 DYNA INTERN> 661.69959 968.60161 0.00000 366.86942 287.60249 DYNA EXTERN> -1851.82197 -3745.47683 0.00000 -2519.26126 0.00000 DYNA PRESS> 0.00000 -1599.11342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331200 UPDECI: Nonbond update at step 331220 UPDECI: Nonbond update at step 331240 UPDECI: Nonbond update at step 331260 UPDECI: Nonbond update at step 331280 DYNA> 331300 662.60000 -3764.80373 2036.07360 -5800.87732 298.41236 DYNA PROP> 21.71916 -3745.40956 2096.45147 19.39417 2036.23971 DYNA INTERN> 677.82804 944.27187 0.00000 378.76478 317.46704 DYNA EXTERN> -1844.91625 -3748.10241 0.00000 -2526.19039 0.00000 DYNA PRESS> 0.00000 -1357.49314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331300 UPDECI: Nonbond update at step 331320 UPDECI: Nonbond update at step 331340 UPDECI: Nonbond update at step 331360 UPDECI: Nonbond update at step 331380 DYNA> 331400 662.80000 -3763.84735 2054.12982 -5817.97716 301.05873 DYNA PROP> 21.36182 -3743.56079 2114.12469 20.28655 1794.84323 DYNA INTERN> 657.19554 970.24794 0.00000 391.02305 289.03819 DYNA EXTERN> -1867.02114 -3733.32381 0.00000 -2525.13694 0.00000 DYNA PRESS> 0.00000 -1196.56215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 331400 662.80000 -3763.84735 2054.12982 -5817.97716 301.05873 DYNA PROP> 21.36182 -3746.39069 2114.12469 17.45666 1794.84323 DYNA INTERN> 657.19554 970.24794 0.00000 391.02305 289.03819 DYNA EXTERN> -1867.02114 -3733.32381 0.00000 -2525.13694 0.00000 DYNA PRESS> 0.00000 -1196.56215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331400 UPDECI: Nonbond update at step 331420 UPDECI: Nonbond update at step 331440 UPDECI: Nonbond update at step 331460 UPDECI: Nonbond update at step 331480 DYNA> 331500 663.00000 -3762.65312 2011.49800 -5774.15111 294.81050 DYNA PROP> 21.80966 -3743.08746 2072.62603 19.56565 2612.36833 DYNA INTERN> 713.85820 946.23124 0.00000 391.34193 286.68314 DYNA EXTERN> -1877.10386 -3709.40153 0.00000 -2525.76024 0.00000 DYNA PRESS> 0.00000 -1741.57888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331500 UPDECI: Nonbond update at step 331520 UPDECI: Nonbond update at step 331540 UPDECI: Nonbond update at step 331560 UPDECI: Nonbond update at step 331580 DYNA> 331600 663.20000 -3764.99063 2086.11146 -5851.10210 305.74604 DYNA PROP> 21.39966 -3743.27261 2145.52617 21.71802 2107.86870 DYNA INTERN> 666.16659 944.50781 0.00000 388.74757 299.47161 DYNA EXTERN> -1879.59580 -3750.03575 0.00000 -2520.36413 0.00000 DYNA PRESS> 0.00000 -1405.24580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 331600 663.20000 -3764.99063 2086.11146 -5851.10210 305.74604 DYNA PROP> 21.39966 -3743.29962 2145.52617 21.69101 2107.86870 DYNA INTERN> 666.16659 944.50781 0.00000 388.74757 299.47161 DYNA EXTERN> -1879.59580 -3750.03575 0.00000 -2520.36413 0.00000 DYNA PRESS> 0.00000 -1405.24580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331600 UPDECI: Nonbond update at step 331620 UPDECI: Nonbond update at step 331640 UPDECI: Nonbond update at step 331660 UPDECI: Nonbond update at step 331680 DYNA> 331700 663.40000 -3762.81809 2044.42649 -5807.24458 299.63658 DYNA PROP> 21.47711 -3742.81647 2104.62754 20.00162 1495.54430 DYNA INTERN> 668.03065 945.01259 0.00000 387.35339 302.29933 DYNA EXTERN> -1837.35528 -3765.80858 0.00000 -2506.77669 0.00000 DYNA PRESS> 0.00000 -997.02953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331700 UPDECI: Nonbond update at step 331720 UPDECI: Nonbond update at step 331740 UPDECI: Nonbond update at step 331760 UPDECI: Nonbond update at step 331780 DYNA> 331800 663.60000 -3761.86619 2039.56806 -5801.43425 298.92452 DYNA PROP> 21.79120 -3744.13318 2101.32735 17.73301 1794.73436 DYNA INTERN> 693.08139 928.67853 0.00000 396.29785 311.29522 DYNA EXTERN> -1848.72575 -3750.05562 0.00000 -2532.00587 0.00000 DYNA PRESS> 0.00000 -1196.48957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 331800 663.60000 -3761.86619 2039.56806 -5801.43425 298.92452 DYNA PROP> 21.79120 -3735.76317 2101.32735 26.10303 1794.73436 DYNA INTERN> 693.08139 928.67853 0.00000 396.29785 311.29522 DYNA EXTERN> -1848.72575 -3750.05562 0.00000 -2532.00587 0.00000 DYNA PRESS> 0.00000 -1196.48957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331800 UPDECI: Nonbond update at step 331820 UPDECI: Nonbond update at step 331840 UPDECI: Nonbond update at step 331860 UPDECI: Nonbond update at step 331880 DYNA> 331900 663.80000 -3763.44196 2025.77918 -5789.22113 296.90358 DYNA PROP> 21.58758 -3743.57933 2085.28441 19.86263 2680.23684 DYNA INTERN> 699.88202 958.82835 0.00000 385.42303 297.96177 DYNA EXTERN> -1866.10741 -3727.54241 0.00000 -2537.66648 0.00000 DYNA PRESS> 0.00000 -1786.82456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 331900 UPDECI: Nonbond update at step 331920 UPDECI: Nonbond update at step 331940 UPDECI: Nonbond update at step 331960 UPDECI: Nonbond update at step 331980 DYNA> 332000 664.00000 -3762.36212 2071.88078 -5834.24291 303.66036 DYNA PROP> 21.67155 -3742.85793 2132.46450 19.50419 2138.43009 DYNA INTERN> 716.06502 920.81598 0.00000 376.53743 288.43240 DYNA EXTERN> -1848.49535 -3763.85152 0.00000 -2523.74687 0.00000 DYNA PRESS> 0.00000 -1425.62006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 664.00000 -3764.04749 2047.32366 -5811.37115 300.06120 AVER PROP> 21.49448 -3744.04865 2107.31642 19.99883 2133.10653 AVER INTERN> 678.12688 945.60364 0.00000 386.38540 300.06974 AVER EXTERN> -1854.63131 -3740.63783 0.00000 -2526.28767 0.00000 AVER PRESS> 0.00000 -1422.07102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 664.00000 1.50242 27.31293 28.28735 4.00306 FLUC PROP> 0.24740 0.93225 26.50177 1.36509 674.33991 FLUC INTERN> 19.16373 21.10343 0.00000 14.42482 12.06858 FLUC EXTERN> 18.58698 20.06579 0.00000 8.46715 0.00000 FLUC PRESS> 0.00000 449.55994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.39525364E-03 2.39525364E-03 E AT STEP 0 : -3745.2475 -3745.2475 CORR. COEFFICIENT : 0.74170190 0.74170190 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 332000 664.00000 -3762.36212 2071.88078 -5834.24291 303.66036 DYNA PROP> 21.67155 -3730.16117 2132.46450 32.20095 2138.43009 DYNA INTERN> 716.06502 920.81598 0.00000 376.53743 288.43240 DYNA EXTERN> -1848.49535 -3763.85152 0.00000 -2523.74687 0.00000 DYNA PRESS> 0.00000 -1425.62006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332000 UPDECI: Nonbond update at step 332020 UPDECI: Nonbond update at step 332040 UPDECI: Nonbond update at step 332060 UPDECI: Nonbond update at step 332080 DYNA> 332100 664.20000 -3760.09270 2010.12848 -5770.22117 294.60978 DYNA PROP> 21.71029 -3741.72403 2071.50411 18.36866 1542.56759 DYNA INTERN> 682.42579 994.61580 0.00000 375.66432 304.14140 DYNA EXTERN> -1884.67436 -3735.84666 0.00000 -2506.54745 0.00000 DYNA PRESS> 0.00000 -1028.37840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332100 UPDECI: Nonbond update at step 332120 UPDECI: Nonbond update at step 332140 UPDECI: Nonbond update at step 332160 UPDECI: Nonbond update at step 332180 DYNA> 332200 664.40000 -3764.14460 2114.83951 -5878.98411 309.95650 DYNA PROP> 21.02336 -3741.10036 2172.47411 23.04424 3392.92552 DYNA INTERN> 678.91111 897.74079 0.00000 374.05012 327.11917 DYNA EXTERN> -1916.96801 -3729.69624 0.00000 -2510.14106 0.00000 DYNA PRESS> 0.00000 -2261.95035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 332200 664.40000 -3764.14460 2114.83951 -5878.98411 309.95650 DYNA PROP> 21.02336 -3745.41946 2172.47411 18.72514 3392.92552 DYNA INTERN> 678.91111 897.74079 0.00000 374.05012 327.11917 DYNA EXTERN> -1916.96801 -3729.69624 0.00000 -2510.14106 0.00000 DYNA PRESS> 0.00000 -2261.95035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332200 UPDECI: Nonbond update at step 332220 UPDECI: Nonbond update at step 332240 UPDECI: Nonbond update at step 332260 UPDECI: Nonbond update at step 332280 DYNA> 332300 664.60000 -3760.41473 2025.30650 -5785.72123 296.83431 DYNA PROP> 21.80342 -3741.29348 2086.08626 19.12125 918.72201 DYNA INTERN> 695.05221 947.77996 0.00000 358.78149 323.81061 DYNA EXTERN> -1840.35177 -3773.20882 0.00000 -2497.58491 0.00000 DYNA PRESS> 0.00000 -612.48134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332300 UPDECI: Nonbond update at step 332320 UPDECI: Nonbond update at step 332340 UPDECI: Nonbond update at step 332360 UPDECI: Nonbond update at step 332380 DYNA> 332400 664.80000 -3764.29966 2093.91571 -5858.21537 306.88986 DYNA PROP> 21.07491 -3740.76892 2151.30946 23.53074 2753.58126 DYNA INTERN> 674.21165 909.17133 0.00000 370.18929 317.51174 DYNA EXTERN> -1851.47351 -3758.92721 0.00000 -2518.89866 0.00000 DYNA PRESS> 0.00000 -1835.72084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 332400 664.80000 -3764.29966 2093.91571 -5858.21537 306.88986 DYNA PROP> 21.07491 -3734.48304 2151.30946 29.81662 2753.58126 DYNA INTERN> 674.21165 909.17133 0.00000 370.18929 317.51174 DYNA EXTERN> -1851.47351 -3758.92721 0.00000 -2518.89866 0.00000 DYNA PRESS> 0.00000 -1835.72084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332400 UPDECI: Nonbond update at step 332420 UPDECI: Nonbond update at step 332440 UPDECI: Nonbond update at step 332460 UPDECI: Nonbond update at step 332480 DYNA> 332500 665.00000 -3761.21777 2060.96952 -5822.18728 302.06117 DYNA PROP> 21.99470 -3741.64972 2122.17235 19.56804 2128.00914 DYNA INTERN> 706.11814 957.46257 0.00000 378.45931 298.60436 DYNA EXTERN> -1876.34511 -3771.72191 0.00000 -2514.76464 0.00000 DYNA PRESS> 0.00000 -1418.67276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332500 UPDECI: Nonbond update at step 332520 UPDECI: Nonbond update at step 332540 UPDECI: Nonbond update at step 332560 UPDECI: Nonbond update at step 332580 DYNA> 332600 665.20000 -3761.66328 2087.42567 -5849.08895 305.93866 DYNA PROP> 21.87320 -3741.82289 2148.75460 19.84038 2628.69863 DYNA INTERN> 684.84988 948.87475 0.00000 375.38330 292.55463 DYNA EXTERN> -1853.44531 -3793.25793 0.00000 -2504.04828 0.00000 DYNA PRESS> 0.00000 -1752.46575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 332600 665.20000 -3761.66328 2087.42567 -5849.08895 305.93866 DYNA PROP> 21.87320 -3739.85459 2148.75460 21.80868 2628.69863 DYNA INTERN> 684.84988 948.87475 0.00000 375.38330 292.55463 DYNA EXTERN> -1853.44531 -3793.25793 0.00000 -2504.04828 0.00000 DYNA PRESS> 0.00000 -1752.46575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332600 UPDECI: Nonbond update at step 332620 UPDECI: Nonbond update at step 332640 UPDECI: Nonbond update at step 332660 UPDECI: Nonbond update at step 332680 DYNA> 332700 665.40000 -3760.66543 2016.56413 -5777.22956 295.55300 DYNA PROP> 21.69308 -3741.06371 2076.60109 19.60172 1151.71828 DYNA INTERN> 709.05485 964.59594 0.00000 397.39461 297.90615 DYNA EXTERN> -1888.13484 -3732.73265 0.00000 -2525.31362 0.00000 DYNA PRESS> 0.00000 -767.81219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332700 UPDECI: Nonbond update at step 332720 UPDECI: Nonbond update at step 332740 UPDECI: Nonbond update at step 332760 UPDECI: Nonbond update at step 332780 DYNA> 332800 665.60000 -3761.93708 2077.41390 -5839.35099 304.47131 DYNA PROP> 21.36238 -3740.93628 2136.29623 21.00080 1560.02491 DYNA INTERN> 665.16504 957.47119 0.00000 390.71262 308.30168 DYNA EXTERN> -1894.63200 -3757.73372 0.00000 -2508.63581 0.00000 DYNA PRESS> 0.00000 -1040.01661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 332800 665.60000 -3761.93708 2077.41390 -5839.35099 304.47131 DYNA PROP> 21.36238 -3744.03923 2136.29623 17.89785 1560.02491 DYNA INTERN> 665.16504 957.47119 0.00000 390.71262 308.30168 DYNA EXTERN> -1894.63200 -3757.73372 0.00000 -2508.63581 0.00000 DYNA PRESS> 0.00000 -1040.01661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332800 UPDECI: Nonbond update at step 332820 UPDECI: Nonbond update at step 332840 UPDECI: Nonbond update at step 332860 UPDECI: Nonbond update at step 332880 DYNA> 332900 665.80000 -3760.33077 2051.40560 -5811.73637 300.65946 DYNA PROP> 21.61953 -3740.78397 2111.84946 19.54680 2837.46165 DYNA INTERN> 684.75002 946.59905 0.00000 383.82147 304.34712 DYNA EXTERN> -1881.92410 -3741.51217 0.00000 -2507.81776 0.00000 DYNA PRESS> 0.00000 -1891.64110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 332900 UPDECI: Nonbond update at step 332920 UPDECI: Nonbond update at step 332940 UPDECI: Nonbond update at step 332960 UPDECI: Nonbond update at step 332980 DYNA> 333000 666.00000 -3760.67164 2041.17025 -5801.84189 299.15934 DYNA PROP> 21.42913 -3740.50970 2101.06890 20.16194 2065.84560 DYNA INTERN> 684.45252 960.80748 0.00000 403.38195 300.55089 DYNA EXTERN> -1917.77639 -3718.15724 0.00000 -2515.10109 0.00000 DYNA PRESS> 0.00000 -1377.23040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 666.00000 -3761.34942 2054.83480 -5816.18423 301.16205 AVER PROP> 21.53934 -3741.29433 2115.01220 20.05509 2112.24805 AVER INTERN> 683.52269 951.16671 0.00000 378.12060 303.78542 AVER EXTERN> -1878.21066 -3743.96848 0.00000 -2510.60051 0.00000 AVER PRESS> 0.00000 -1408.16537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 666.00000 1.37707 25.05666 26.00058 3.67237 FLUC PROP> 0.25367 0.55201 24.30131 1.37875 822.75352 FLUC INTERN> 18.93336 20.87107 0.00000 15.25316 12.19126 FLUC EXTERN> 20.92563 21.61462 0.00000 8.31615 0.00000 FLUC PRESS> 0.00000 548.50235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.38499040E-03 1.38499040E-03 E AT STEP 0 : -3741.9875 -3741.9875 CORR. COEFFICIENT : 0.72428078 0.72428078 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 333000 666.00000 -3760.67164 2041.17025 -5801.84189 299.15934 DYNA PROP> 21.42913 -3739.81720 2101.06890 20.85444 2065.84560 DYNA INTERN> 684.45252 960.80748 0.00000 403.38195 300.55089 DYNA EXTERN> -1917.77639 -3718.15724 0.00000 -2515.10109 0.00000 DYNA PRESS> 0.00000 -1377.23040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333000 UPDECI: Nonbond update at step 333020 UPDECI: Nonbond update at step 333040 UPDECI: Nonbond update at step 333060 UPDECI: Nonbond update at step 333080 DYNA> 333100 666.20000 -3760.49891 2024.04420 -5784.54310 296.64930 DYNA PROP> 21.68123 -3740.87007 2084.98454 19.62883 3227.54969 DYNA INTERN> 685.92606 978.12213 0.00000 390.52605 318.08543 DYNA EXTERN> -1893.49020 -3754.14866 0.00000 -2509.56391 0.00000 DYNA PRESS> 0.00000 -2151.69979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333100 UPDECI: Nonbond update at step 333120 UPDECI: Nonbond update at step 333140 UPDECI: Nonbond update at step 333160 UPDECI: Nonbond update at step 333180 DYNA> 333200 666.40000 -3759.87153 2033.40312 -5793.27464 298.02097 DYNA PROP> 21.65581 -3740.18861 2094.79131 19.68292 1794.65472 DYNA INTERN> 691.80057 930.14635 0.00000 388.35360 312.59375 DYNA EXTERN> -1868.68833 -3731.26151 0.00000 -2516.21906 0.00000 DYNA PRESS> 0.00000 -1196.43648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 333200 666.40000 -3759.87153 2033.40312 -5793.27464 298.02097 DYNA PROP> 21.65581 -3738.22473 2094.79131 21.64680 1794.65472 DYNA INTERN> 691.80057 930.14635 0.00000 388.35360 312.59375 DYNA EXTERN> -1868.68833 -3731.26151 0.00000 -2516.21906 0.00000 DYNA PRESS> 0.00000 -1196.43648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333200 UPDECI: Nonbond update at step 333220 UPDECI: Nonbond update at step 333240 UPDECI: Nonbond update at step 333260 UPDECI: Nonbond update at step 333280 DYNA> 333300 666.60000 -3761.04656 2075.72992 -5836.77647 304.22450 DYNA PROP> 21.79831 -3740.83509 2136.87688 20.21146 1259.02870 DYNA INTERN> 691.08838 948.38648 0.00000 366.43396 301.14803 DYNA EXTERN> -1882.73922 -3735.18166 0.00000 -2525.91244 0.00000 DYNA PRESS> 0.00000 -839.35247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333300 UPDECI: Nonbond update at step 333320 UPDECI: Nonbond update at step 333340 UPDECI: Nonbond update at step 333360 UPDECI: Nonbond update at step 333380 DYNA> 333400 666.80000 -3761.68369 2013.51531 -5775.19901 295.10616 DYNA PROP> 21.47690 -3741.25028 2073.33263 20.43341 3577.98368 DYNA INTERN> 683.46367 944.51408 0.00000 406.40805 346.06740 DYNA EXTERN> -1897.77245 -3725.00075 0.00000 -2532.87900 0.00000 DYNA PRESS> 0.00000 -2385.32246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 333400 666.80000 -3761.68369 2013.51531 -5775.19901 295.10616 DYNA PROP> 21.47690 -3740.54542 2073.33263 21.13827 3577.98368 DYNA INTERN> 683.46367 944.51408 0.00000 406.40805 346.06740 DYNA EXTERN> -1897.77245 -3725.00075 0.00000 -2532.87900 0.00000 DYNA PRESS> 0.00000 -2385.32246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333400 UPDECI: Nonbond update at step 333420 UPDECI: Nonbond update at step 333440 UPDECI: Nonbond update at step 333460 UPDECI: Nonbond update at step 333480 DYNA> 333500 667.00000 -3762.49523 2121.88047 -5884.37571 310.98845 DYNA PROP> 21.17765 -3741.37825 2180.87896 21.11698 2002.79972 DYNA INTERN> 643.49009 950.59083 0.00000 360.64103 295.05954 DYNA EXTERN> -1890.09992 -3719.32085 0.00000 -2524.73644 0.00000 DYNA PRESS> 0.00000 -1335.19981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333500 UPDECI: Nonbond update at step 333520 UPDECI: Nonbond update at step 333540 UPDECI: Nonbond update at step 333560 UPDECI: Nonbond update at step 333580 DYNA> 333600 667.20000 -3760.73499 2030.99332 -5791.72831 297.66778 DYNA PROP> 21.50079 -3740.61500 2090.58285 20.11999 1978.37726 DYNA INTERN> 670.62694 931.51601 0.00000 376.07421 320.92806 DYNA EXTERN> -1861.88490 -3711.51156 0.00000 -2517.47707 0.00000 DYNA PRESS> 0.00000 -1318.91818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 333600 667.20000 -3760.73499 2030.99332 -5791.72831 297.66778 DYNA PROP> 21.50079 -3740.38635 2090.58285 20.34864 1978.37726 DYNA INTERN> 670.62694 931.51601 0.00000 376.07421 320.92806 DYNA EXTERN> -1861.88490 -3711.51156 0.00000 -2517.47707 0.00000 DYNA PRESS> 0.00000 -1318.91818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333600 UPDECI: Nonbond update at step 333620 UPDECI: Nonbond update at step 333640 UPDECI: Nonbond update at step 333660 UPDECI: Nonbond update at step 333680 DYNA> 333700 667.40000 -3759.97734 2035.94293 -5795.92027 298.39321 DYNA PROP> 21.36486 -3740.17141 2095.12032 19.80593 2208.28056 DYNA INTERN> 682.43810 947.46378 0.00000 391.72596 311.31756 DYNA EXTERN> -1865.57064 -3762.88141 0.00000 -2500.41362 0.00000 DYNA PRESS> 0.00000 -1472.18704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333700 UPDECI: Nonbond update at step 333720 UPDECI: Nonbond update at step 333740 UPDECI: Nonbond update at step 333760 UPDECI: Nonbond update at step 333780 DYNA> 333800 667.60000 -3759.36820 2055.67968 -5815.04788 301.28588 DYNA PROP> 21.51378 -3740.27830 2115.77695 19.08990 2935.68953 DYNA INTERN> 686.86103 967.14859 0.00000 390.32325 295.03558 DYNA EXTERN> -1899.45613 -3755.49159 0.00000 -2499.46861 0.00000 DYNA PRESS> 0.00000 -1957.12635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 333800 667.60000 -3759.36820 2055.67968 -5815.04788 301.28588 DYNA PROP> 21.51378 -3743.26156 2115.77695 16.10664 2935.68953 DYNA INTERN> 686.86103 967.14859 0.00000 390.32325 295.03558 DYNA EXTERN> -1899.45613 -3755.49159 0.00000 -2499.46861 0.00000 DYNA PRESS> 0.00000 -1957.12635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333800 UPDECI: Nonbond update at step 333820 UPDECI: Nonbond update at step 333840 UPDECI: Nonbond update at step 333860 UPDECI: Nonbond update at step 333880 DYNA> 333900 667.80000 -3760.45599 2068.66735 -5829.12334 303.18939 DYNA PROP> 21.27093 -3739.44167 2127.45802 21.01432 1744.51020 DYNA INTERN> 663.56963 969.55151 0.00000 378.42157 320.87173 DYNA EXTERN> -1894.39891 -3765.44328 0.00000 -2501.69559 0.00000 DYNA PRESS> 0.00000 -1163.00680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 333900 UPDECI: Nonbond update at step 333920 UPDECI: Nonbond update at step 333940 UPDECI: Nonbond update at step 333960 UPDECI: Nonbond update at step 333980 DYNA> 334000 668.00000 -3759.60081 2049.52877 -5809.12958 300.38439 DYNA PROP> 21.52030 -3739.07349 2108.80965 20.52733 1564.41564 DYNA INTERN> 670.32224 942.69071 0.00000 403.89698 300.30721 DYNA EXTERN> -1883.60832 -3731.61248 0.00000 -2511.12593 0.00000 DYNA PRESS> 0.00000 -1042.94376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 668.00000 -3760.50004 2048.57068 -5809.07072 300.24397 AVER PROP> 21.51036 -3740.49601 2108.57875 20.00403 2064.90707 AVER INTERN> 680.07801 945.46850 0.00000 385.44826 310.77831 AVER EXTERN> -1881.32959 -3736.50602 0.00000 -2513.00819 0.00000 AVER PRESS> 0.00000 -1376.60471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 668.00000 1.35574 26.11103 26.88061 3.82690 FLUC PROP> 0.26119 0.60665 25.36062 1.29764 759.10901 FLUC INTERN> 19.51098 20.48477 0.00000 13.73016 12.80650 FLUC EXTERN> 17.29839 18.85804 0.00000 10.80685 0.00000 FLUC PRESS> 0.00000 506.07268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04252759E-03 1.04252759E-03 E AT STEP 0 : -3741.0178 -3741.0178 CORR. COEFFICIENT : 0.49609071 0.49609071 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 334000 668.00000 -3759.60081 2049.52877 -5809.12958 300.38439 DYNA PROP> 21.52030 -3734.48343 2108.80965 25.11739 1564.41564 DYNA INTERN> 670.32224 942.69071 0.00000 403.89698 300.30721 DYNA EXTERN> -1883.60832 -3731.61248 0.00000 -2511.12593 0.00000 DYNA PRESS> 0.00000 -1042.94376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334000 UPDECI: Nonbond update at step 334020 UPDECI: Nonbond update at step 334040 UPDECI: Nonbond update at step 334060 UPDECI: Nonbond update at step 334080 DYNA> 334100 668.20000 -3762.12471 2052.92210 -5815.04681 300.88172 DYNA PROP> 21.40174 -3740.66029 2111.17171 21.46441 2020.28089 DYNA INTERN> 681.81379 937.70417 0.00000 395.06311 307.21877 DYNA EXTERN> -1878.23083 -3731.98619 0.00000 -2526.62962 0.00000 DYNA PRESS> 0.00000 -1346.85393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334100 UPDECI: Nonbond update at step 334120 UPDECI: Nonbond update at step 334140 UPDECI: Nonbond update at step 334160 UPDECI: Nonbond update at step 334180 DYNA> 334200 668.40000 -3759.91632 2032.56499 -5792.48131 297.89813 DYNA PROP> 21.53931 -3740.51414 2092.80378 19.40218 1553.39422 DYNA INTERN> 688.00650 932.26247 0.00000 380.40901 309.17288 DYNA EXTERN> -1861.49911 -3716.79684 0.00000 -2524.03621 0.00000 DYNA PRESS> 0.00000 -1035.59615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 334200 668.40000 -3759.91632 2032.56499 -5792.48131 297.89813 DYNA PROP> 21.53931 -3734.67789 2092.80378 25.23843 1553.39422 DYNA INTERN> 688.00650 932.26247 0.00000 380.40901 309.17288 DYNA EXTERN> -1861.49911 -3716.79684 0.00000 -2524.03621 0.00000 DYNA PRESS> 0.00000 -1035.59615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334200 UPDECI: Nonbond update at step 334220 UPDECI: Nonbond update at step 334240 UPDECI: Nonbond update at step 334260 UPDECI: Nonbond update at step 334280 DYNA> 334300 668.60000 -3762.10358 2086.79491 -5848.89849 305.84621 DYNA PROP> 21.06455 -3740.21324 2144.59077 21.89034 1333.47003 DYNA INTERN> 668.24379 944.07302 0.00000 409.23381 284.61230 DYNA EXTERN> -1849.37297 -3780.03771 0.00000 -2525.65074 0.00000 DYNA PRESS> 0.00000 -888.98002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334300 UPDECI: Nonbond update at step 334320 UPDECI: Nonbond update at step 334340 UPDECI: Nonbond update at step 334360 UPDECI: Nonbond update at step 334380 DYNA> 334400 668.80000 -3759.07105 2052.94605 -5812.01710 300.88523 DYNA PROP> 21.75112 -3740.66217 2113.61711 18.40888 2076.57926 DYNA INTERN> 689.09480 944.38251 0.00000 375.28992 299.28141 DYNA EXTERN> -1864.72530 -3725.89136 0.00000 -2529.44909 0.00000 DYNA PRESS> 0.00000 -1384.38617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 334400 668.80000 -3759.07105 2052.94605 -5812.01710 300.88523 DYNA PROP> 21.75112 -3742.13874 2113.61711 16.93231 2076.57926 DYNA INTERN> 689.09480 944.38251 0.00000 375.28992 299.28141 DYNA EXTERN> -1864.72530 -3725.89136 0.00000 -2529.44909 0.00000 DYNA PRESS> 0.00000 -1384.38617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334400 UPDECI: Nonbond update at step 334420 UPDECI: Nonbond update at step 334440 UPDECI: Nonbond update at step 334460 UPDECI: Nonbond update at step 334480 DYNA> 334500 669.00000 -3762.34007 2088.99594 -5851.33600 306.16880 DYNA PROP> 20.97664 -3739.72517 2146.24433 22.61489 1567.12031 DYNA INTERN> 668.20723 896.58113 0.00000 402.06364 298.89341 DYNA EXTERN> -1842.44082 -3739.46030 0.00000 -2535.18029 0.00000 DYNA PRESS> 0.00000 -1044.74687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334500 UPDECI: Nonbond update at step 334520 UPDECI: Nonbond update at step 334540 UPDECI: Nonbond update at step 334560 UPDECI: Nonbond update at step 334580 DYNA> 334600 669.20000 -3759.82576 2042.17977 -5802.00552 299.30730 DYNA PROP> 21.44476 -3739.71600 2102.16044 20.10976 2621.89270 DYNA INTERN> 683.36755 948.00516 0.00000 415.08212 307.08746 DYNA EXTERN> -1852.08707 -3769.36469 0.00000 -2534.09605 0.00000 DYNA PRESS> 0.00000 -1747.92847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 334600 669.20000 -3759.82576 2042.17977 -5802.00552 299.30730 DYNA PROP> 21.44476 -3744.79297 2102.16044 15.03279 2621.89270 DYNA INTERN> 683.36755 948.00516 0.00000 415.08212 307.08746 DYNA EXTERN> -1852.08707 -3769.36469 0.00000 -2534.09605 0.00000 DYNA PRESS> 0.00000 -1747.92847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334600 UPDECI: Nonbond update at step 334620 UPDECI: Nonbond update at step 334640 UPDECI: Nonbond update at step 334660 UPDECI: Nonbond update at step 334680 DYNA> 334700 669.40000 -3762.05026 2104.17547 -5866.22572 308.39355 DYNA PROP> 21.29128 -3739.69449 2161.71724 22.35577 1635.60392 DYNA INTERN> 686.42597 919.17778 0.00000 380.48849 294.58237 DYNA EXTERN> -1873.68497 -3751.03691 0.00000 -2522.17845 0.00000 DYNA PRESS> 0.00000 -1090.40262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334700 UPDECI: Nonbond update at step 334720 UPDECI: Nonbond update at step 334740 UPDECI: Nonbond update at step 334760 UPDECI: Nonbond update at step 334780 DYNA> 334800 669.60000 -3759.26347 2050.90190 -5810.16538 300.58564 DYNA PROP> 21.71059 -3740.05665 2111.32030 19.20682 1827.47100 DYNA INTERN> 695.45069 955.79180 0.00000 380.59237 316.62932 DYNA EXTERN> -1885.29904 -3771.94343 0.00000 -2501.38709 0.00000 DYNA PRESS> 0.00000 -1218.31400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 334800 669.60000 -3759.26347 2050.90190 -5810.16538 300.58564 DYNA PROP> 21.71059 -3750.41585 2111.32030 8.84762 1827.47100 DYNA INTERN> 695.45069 955.79180 0.00000 380.59237 316.62932 DYNA EXTERN> -1885.29904 -3771.94343 0.00000 -2501.38709 0.00000 DYNA PRESS> 0.00000 -1218.31400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334800 UPDECI: Nonbond update at step 334820 UPDECI: Nonbond update at step 334840 UPDECI: Nonbond update at step 334860 UPDECI: Nonbond update at step 334880 DYNA> 334900 669.80000 -3759.24898 2064.62118 -5823.87016 302.59637 DYNA PROP> 21.79244 -3740.49460 2125.54052 18.75439 1168.44731 DYNA INTERN> 696.79299 939.04390 0.00000 364.28079 303.04840 DYNA EXTERN> -1876.58598 -3740.64646 0.00000 -2509.80381 0.00000 DYNA PRESS> 0.00000 -778.96487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 334900 UPDECI: Nonbond update at step 334920 UPDECI: Nonbond update at step 334940 UPDECI: Nonbond update at step 334960 UPDECI: Nonbond update at step 334980 DYNA> 335000 670.00000 -3760.16435 2035.56952 -5795.73387 298.33848 DYNA PROP> 21.72445 -3740.57940 2096.21426 19.58495 2363.09880 DYNA INTERN> 685.25674 968.21232 0.00000 373.22791 307.24736 DYNA EXTERN> -1828.83048 -3778.60815 0.00000 -2522.23958 0.00000 DYNA PRESS> 0.00000 -1575.39920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 670.00000 -3760.12018 2052.21578 -5812.33596 300.77820 AVER PROP> 21.51172 -3740.20075 2111.97929 19.91944 2039.52551 AVER INTERN> 683.00902 948.01657 0.00000 387.80541 305.19256 AVER EXTERN> -1868.06247 -3745.67855 0.00000 -2522.61852 0.00000 AVER PRESS> 0.00000 -1359.68368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 670.00000 1.29120 26.86088 27.62367 3.93680 FLUC PROP> 0.24247 0.47610 26.18455 1.31848 665.61140 FLUC INTERN> 18.13641 20.46384 0.00000 15.35503 12.36130 FLUC EXTERN> 18.01698 19.83405 0.00000 10.84069 0.00000 FLUC PRESS> 0.00000 443.74093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.03514722E-04 4.03514722E-04 E AT STEP 0 : -3740.4027 -3740.4027 CORR. COEFFICIENT : 0.24466665 0.24466665 VELOCITIES HAVE BEEN SCALED - 0.99091 OLD TEMPERATURE - 298.3385 NEW TEMPERATURE - 292.9384 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755508E-02 52.050053 VELOCITY : -4.71408525E-14 -1.76153595E-14 2.66975933E-04 ANGULAR MOMENTUM : 4.6746479 -33.281012 2.78028772E-08 KINETIC ENERGY : 1.00999278E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 335000 670.00000 -3797.01059 1998.72328 -5795.73387 292.93820 DYNA PROP> 21.72445 -3776.79591 2059.35646 20.21468 2358.20960 DYNA INTERN> 685.25674 968.21232 0.00000 373.22791 307.24736 DYNA EXTERN> -1828.83048 -3778.60815 0.00000 -2522.23958 0.00000 DYNA PRESS> 0.00000 -1572.13973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335000 UPDECI: Nonbond update at step 335020 UPDECI: Nonbond update at step 335040 UPDECI: Nonbond update at step 335060 UPDECI: Nonbond update at step 335080 DYNA> 335100 670.20000 -3797.45167 2017.52555 -5814.97722 295.69391 DYNA PROP> 21.37181 -3777.83163 2076.37951 19.62005 2352.85908 DYNA INTERN> 672.91458 947.03741 0.00000 373.36158 322.91873 DYNA EXTERN> -1873.23873 -3713.02822 0.00000 -2544.94257 0.00000 DYNA PRESS> 0.00000 -1568.57272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335100 UPDECI: Nonbond update at step 335120 UPDECI: Nonbond update at step 335140 UPDECI: Nonbond update at step 335160 UPDECI: Nonbond update at step 335180 DYNA> 335200 670.40000 -3796.99093 2015.60904 -5812.59997 295.41302 DYNA PROP> 21.25611 -3777.05755 2074.27657 19.93337 2157.51679 DYNA INTERN> 683.55129 944.35418 0.00000 397.85529 311.38103 DYNA EXTERN> -1883.59394 -3744.46729 0.00000 -2521.68053 0.00000 DYNA PRESS> 0.00000 -1438.34452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 335200 670.40000 -3796.99093 2015.60904 -5812.59997 295.41302 DYNA PROP> 21.25611 -3782.76269 2074.27657 14.22823 2157.51679 DYNA INTERN> 683.55129 944.35418 0.00000 397.85529 311.38103 DYNA EXTERN> -1883.59394 -3744.46729 0.00000 -2521.68053 0.00000 DYNA PRESS> 0.00000 -1438.34452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335200 UPDECI: Nonbond update at step 335220 UPDECI: Nonbond update at step 335240 UPDECI: Nonbond update at step 335260 UPDECI: Nonbond update at step 335280 DYNA> 335300 670.60000 -3796.17171 2049.77313 -5845.94484 300.42020 DYNA PROP> 21.73196 -3778.24109 2110.46319 17.93062 2016.64022 DYNA INTERN> 690.92583 925.70838 0.00000 377.32954 306.54500 DYNA EXTERN> -1860.96866 -3747.56765 0.00000 -2537.91728 0.00000 DYNA PRESS> 0.00000 -1344.42681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335300 UPDECI: Nonbond update at step 335320 UPDECI: Nonbond update at step 335340 UPDECI: Nonbond update at step 335360 UPDECI: Nonbond update at step 335380 DYNA> 335400 670.80000 -3796.72265 1992.03020 -5788.75285 291.95724 DYNA PROP> 21.66578 -3778.61227 2052.49247 18.11038 2588.81428 DYNA INTERN> 689.09687 966.12719 0.00000 386.90387 295.58526 DYNA EXTERN> -1882.36426 -3702.98595 0.00000 -2541.11582 0.00000 DYNA PRESS> 0.00000 -1725.87619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 335400 670.80000 -3796.72265 1992.03020 -5788.75285 291.95724 DYNA PROP> 21.66578 -3777.67309 2052.49247 19.04956 2588.81428 DYNA INTERN> 689.09687 966.12719 0.00000 386.90387 295.58526 DYNA EXTERN> -1882.36426 -3702.98595 0.00000 -2541.11582 0.00000 DYNA PRESS> 0.00000 -1725.87619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335400 UPDECI: Nonbond update at step 335420 UPDECI: Nonbond update at step 335440 UPDECI: Nonbond update at step 335460 UPDECI: Nonbond update at step 335480 DYNA> 335500 671.00000 -3799.29679 2086.85862 -5886.15541 305.85555 DYNA PROP> 20.98549 -3777.55004 2143.55992 21.74675 2019.07320 DYNA INTERN> 644.42709 903.57439 0.00000 388.57291 297.93304 DYNA EXTERN> -1865.74688 -3725.01640 0.00000 -2529.89956 0.00000 DYNA PRESS> 0.00000 -1346.04880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335500 UPDECI: Nonbond update at step 335520 UPDECI: Nonbond update at step 335540 UPDECI: Nonbond update at step 335560 UPDECI: Nonbond update at step 335580 DYNA> 335600 671.20000 -3799.81277 2085.53147 -5885.34425 305.66104 DYNA PROP> 20.83269 -3777.01863 2141.36498 22.79414 1754.44589 DYNA INTERN> 624.91188 934.82563 0.00000 359.54917 320.27343 DYNA EXTERN> -1856.85847 -3746.78303 0.00000 -2521.26285 0.00000 DYNA PRESS> 0.00000 -1169.63059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 335600 671.20000 -3799.81277 2085.53147 -5885.34425 305.66104 DYNA PROP> 20.83269 -3781.85555 2141.36498 17.95723 1754.44589 DYNA INTERN> 624.91188 934.82563 0.00000 359.54917 320.27343 DYNA EXTERN> -1856.85847 -3746.78303 0.00000 -2521.26285 0.00000 DYNA PRESS> 0.00000 -1169.63059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335600 UPDECI: Nonbond update at step 335620 UPDECI: Nonbond update at step 335640 UPDECI: Nonbond update at step 335660 UPDECI: Nonbond update at step 335680 DYNA> 335700 671.40000 -3798.80643 2077.80715 -5876.61358 304.52894 DYNA PROP> 20.93659 -3776.44833 2134.15776 22.35809 703.06149 DYNA INTERN> 648.18002 935.52190 0.00000 370.40073 298.03104 DYNA EXTERN> -1858.05834 -3766.79612 0.00000 -2503.89281 0.00000 DYNA PRESS> 0.00000 -468.70766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335700 UPDECI: Nonbond update at step 335720 UPDECI: Nonbond update at step 335740 UPDECI: Nonbond update at step 335760 UPDECI: Nonbond update at step 335780 DYNA> 335800 671.60000 -3794.78504 2042.44257 -5837.22762 299.34582 DYNA PROP> 21.33962 -3776.08324 2101.68248 18.70180 3054.68647 DYNA INTERN> 663.40388 976.35573 0.00000 354.23609 323.66556 DYNA EXTERN> -1898.77549 -3745.01731 0.00000 -2511.09607 0.00000 DYNA PRESS> 0.00000 -2036.45765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 335800 671.60000 -3794.78504 2042.44257 -5837.22762 299.34582 DYNA PROP> 21.33962 -3771.67110 2101.68248 23.11395 3054.68647 DYNA INTERN> 663.40388 976.35573 0.00000 354.23609 323.66556 DYNA EXTERN> -1898.77549 -3745.01731 0.00000 -2511.09607 0.00000 DYNA PRESS> 0.00000 -2036.45765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335800 UPDECI: Nonbond update at step 335820 UPDECI: Nonbond update at step 335840 UPDECI: Nonbond update at step 335860 UPDECI: Nonbond update at step 335880 DYNA> 335900 671.80000 -3795.01480 2028.87074 -5823.88554 297.35669 DYNA PROP> 21.53223 -3775.84699 2088.37078 19.16782 2736.06366 DYNA INTERN> 708.65454 902.53872 0.00000 401.45978 297.55476 DYNA EXTERN> -1870.44210 -3754.65928 0.00000 -2508.99197 0.00000 DYNA PRESS> 0.00000 -1824.04244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 335900 UPDECI: Nonbond update at step 335920 UPDECI: Nonbond update at step 335940 UPDECI: Nonbond update at step 335960 UPDECI: Nonbond update at step 335980 DYNA> 336000 672.00000 -3795.72739 2027.40389 -5823.13128 297.14171 DYNA PROP> 21.30550 -3776.42916 2086.58569 19.29823 1872.63495 DYNA INTERN> 668.34627 958.41025 0.00000 374.16564 310.14774 DYNA EXTERN> -1855.88203 -3754.07129 0.00000 -2524.24787 0.00000 DYNA PRESS> 0.00000 -1248.42330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 672.00000 -3796.83080 2032.56733 -5829.39813 297.89847 AVER PROP> 21.34714 -3777.19452 2091.48178 19.63628 2177.45381 AVER INTERN> 669.80005 940.32193 0.00000 382.93317 310.38272 AVER EXTERN> -1869.24687 -3739.76287 0.00000 -2523.82626 0.00000 AVER PRESS> 0.00000 -1451.63587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 672.00000 1.36090 23.79036 24.45528 3.48678 FLUC PROP> 0.21058 0.82021 23.11133 1.16277 826.88774 FLUC INTERN> 17.45043 20.42917 0.00000 16.94483 12.30866 FLUC EXTERN> 18.43615 18.99265 0.00000 12.33000 0.00000 FLUC PRESS> 0.00000 551.25849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.18806094E-03 2.18806094E-03 E AT STEP 0 : -3778.2896 -3778.2896 CORR. COEFFICIENT : 0.77009781 0.77009781 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 336000 672.00000 -3795.72739 2027.40389 -5823.13128 297.14171 DYNA PROP> 21.30550 -3780.83361 2086.58569 14.89378 1872.63495 DYNA INTERN> 668.34627 958.41025 0.00000 374.16564 310.14774 DYNA EXTERN> -1855.88203 -3754.07129 0.00000 -2524.24787 0.00000 DYNA PRESS> 0.00000 -1248.42330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336000 UPDECI: Nonbond update at step 336020 UPDECI: Nonbond update at step 336040 UPDECI: Nonbond update at step 336060 UPDECI: Nonbond update at step 336080 DYNA> 336100 672.20000 -3794.77648 2023.47130 -5818.24778 296.56533 DYNA PROP> 21.53909 -3775.97349 2083.24360 18.80299 2069.71233 DYNA INTERN> 682.09275 928.85758 0.00000 373.48937 314.70223 DYNA EXTERN> -1872.33074 -3721.69431 0.00000 -2523.36466 0.00000 DYNA PRESS> 0.00000 -1379.80822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336100 UPDECI: Nonbond update at step 336120 UPDECI: Nonbond update at step 336140 UPDECI: Nonbond update at step 336160 UPDECI: Nonbond update at step 336180 DYNA> 336200 672.40000 -3795.79451 2050.86898 -5846.66349 300.58081 DYNA PROP> 21.36121 -3775.62431 2109.60677 20.17020 3327.31517 DYNA INTERN> 663.96217 965.76308 0.00000 355.87305 316.70840 DYNA EXTERN> -1894.18314 -3743.54054 0.00000 -2511.24652 0.00000 DYNA PRESS> 0.00000 -2218.21012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 336200 672.40000 -3795.79451 2050.86898 -5846.66349 300.58081 DYNA PROP> 21.36121 -3772.33389 2109.60677 23.46061 3327.31517 DYNA INTERN> 663.96217 965.76308 0.00000 355.87305 316.70840 DYNA EXTERN> -1894.18314 -3743.54054 0.00000 -2511.24652 0.00000 DYNA PRESS> 0.00000 -2218.21012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336200 UPDECI: Nonbond update at step 336220 UPDECI: Nonbond update at step 336240 UPDECI: Nonbond update at step 336260 UPDECI: Nonbond update at step 336280 DYNA> 336300 672.60000 -3795.61850 2025.06240 -5820.68090 296.79853 DYNA PROP> 21.29500 -3775.46208 2083.85800 20.15642 1859.06714 DYNA INTERN> 663.43968 946.51722 0.00000 369.97042 303.39010 DYNA EXTERN> -1864.86956 -3733.83122 0.00000 -2505.29755 0.00000 DYNA PRESS> 0.00000 -1239.37809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336300 UPDECI: Nonbond update at step 336320 UPDECI: Nonbond update at step 336340 UPDECI: Nonbond update at step 336360 UPDECI: Nonbond update at step 336380 DYNA> 336400 672.80000 -3795.68526 2037.68717 -5833.37243 298.64885 DYNA PROP> 21.42697 -3776.00482 2097.44873 19.68044 2207.43368 DYNA INTERN> 686.05171 921.51219 0.00000 373.79346 309.29360 DYNA EXTERN> -1883.47513 -3730.57885 0.00000 -2509.96941 0.00000 DYNA PRESS> 0.00000 -1471.62245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 336400 672.80000 -3795.68526 2037.68717 -5833.37243 298.64885 DYNA PROP> 21.42697 -3777.94423 2097.44873 17.74102 2207.43368 DYNA INTERN> 686.05171 921.51219 0.00000 373.79346 309.29360 DYNA EXTERN> -1883.47513 -3730.57885 0.00000 -2509.96941 0.00000 DYNA PRESS> 0.00000 -1471.62245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336400 UPDECI: Nonbond update at step 336420 UPDECI: Nonbond update at step 336440 UPDECI: Nonbond update at step 336460 UPDECI: Nonbond update at step 336480 DYNA> 336500 673.00000 -3795.09727 2050.14207 -5845.23934 300.47427 DYNA PROP> 21.70246 -3775.38250 2110.22096 19.71477 1341.55771 DYNA INTERN> 714.63827 944.78975 0.00000 363.57791 303.16478 DYNA EXTERN> -1908.04974 -3758.63334 0.00000 -2504.72696 0.00000 DYNA PRESS> 0.00000 -894.37181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336500 UPDECI: Nonbond update at step 336520 UPDECI: Nonbond update at step 336540 UPDECI: Nonbond update at step 336560 UPDECI: Nonbond update at step 336580 DYNA> 336600 673.20000 -3794.52036 2025.25013 -5819.77049 296.82604 DYNA PROP> 21.59135 -3774.75297 2085.24460 19.76739 1097.73074 DYNA INTERN> 657.63302 959.58764 0.00000 386.20194 326.88665 DYNA EXTERN> -1898.04160 -3746.87546 0.00000 -2505.16268 0.00000 DYNA PRESS> 0.00000 -731.82049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 336600 673.20000 -3794.52036 2025.25013 -5819.77049 296.82604 DYNA PROP> 21.59135 -3773.18500 2085.24460 21.33536 1097.73074 DYNA INTERN> 657.63302 959.58764 0.00000 386.20194 326.88665 DYNA EXTERN> -1898.04160 -3746.87546 0.00000 -2505.16268 0.00000 DYNA PRESS> 0.00000 -731.82049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336600 UPDECI: Nonbond update at step 336620 UPDECI: Nonbond update at step 336640 UPDECI: Nonbond update at step 336660 UPDECI: Nonbond update at step 336680 DYNA> 336700 673.40000 -3793.22429 2012.01123 -5805.23552 294.88572 DYNA PROP> 21.79013 -3775.69936 2073.64777 17.52493 2527.81750 DYNA INTERN> 708.56794 912.19098 0.00000 390.01181 293.59419 DYNA EXTERN> -1852.90583 -3736.75362 0.00000 -2519.94100 0.00000 DYNA PRESS> 0.00000 -1685.21167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336700 UPDECI: Nonbond update at step 336720 UPDECI: Nonbond update at step 336740 UPDECI: Nonbond update at step 336760 UPDECI: Nonbond update at step 336780 DYNA> 336800 673.60000 -3797.76633 2091.56876 -5889.33509 306.54588 DYNA PROP> 20.91446 -3775.58935 2148.86352 22.17698 2362.82277 DYNA INTERN> 655.97655 919.91966 0.00000 359.45229 306.72809 DYNA EXTERN> -1902.15772 -3712.08472 0.00000 -2517.16924 0.00000 DYNA PRESS> 0.00000 -1575.21518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 336800 673.60000 -3797.76633 2091.56876 -5889.33509 306.54588 DYNA PROP> 20.91446 -3779.55171 2148.86352 18.21462 2362.82277 DYNA INTERN> 655.97655 919.91966 0.00000 359.45229 306.72809 DYNA EXTERN> -1902.15772 -3712.08472 0.00000 -2517.16924 0.00000 DYNA PRESS> 0.00000 -1575.21518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336800 UPDECI: Nonbond update at step 336820 UPDECI: Nonbond update at step 336840 UPDECI: Nonbond update at step 336860 UPDECI: Nonbond update at step 336880 DYNA> 336900 673.80000 -3794.39552 2053.07488 -5847.47040 300.90411 DYNA PROP> 21.36819 -3775.47588 2113.20912 18.91965 2358.27593 DYNA INTERN> 651.74175 975.26887 0.00000 361.00864 299.64230 DYNA EXTERN> -1895.46890 -3728.02787 0.00000 -2511.63520 0.00000 DYNA PRESS> 0.00000 -1572.18395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 336900 UPDECI: Nonbond update at step 336920 UPDECI: Nonbond update at step 336940 UPDECI: Nonbond update at step 336960 UPDECI: Nonbond update at step 336980 DYNA> 337000 674.00000 -3794.85533 2001.62093 -5796.47626 293.36289 DYNA PROP> 21.29161 -3775.48118 2061.06556 19.37415 2016.53465 DYNA INTERN> 685.89395 935.13335 0.00000 379.33689 311.96099 DYNA EXTERN> -1861.90239 -3733.27468 0.00000 -2513.62437 0.00000 DYNA PRESS> 0.00000 -1344.35643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 674.00000 -3795.37702 2038.25414 -5833.63116 298.73195 AVER PROP> 21.43318 -3775.56874 2097.67520 19.80828 2094.98803 AVER INTERN> 673.12156 944.45661 0.00000 374.37273 304.77909 AVER EXTERN> -1882.87533 -3734.83408 0.00000 -2512.65175 0.00000 AVER PRESS> 0.00000 -1396.65868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 674.00000 1.25462 25.90496 26.70341 3.79670 FLUC PROP> 0.25197 0.37238 25.22801 1.33837 675.36509 FLUC INTERN> 18.38545 20.99761 0.00000 10.39734 11.57963 FLUC EXTERN> 16.39356 15.46721 0.00000 6.67614 0.00000 FLUC PRESS> 0.00000 450.24339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.88360450E-04 5.88360450E-04 E AT STEP 0 : -3775.8632 -3775.8632 CORR. COEFFICIENT : 0.45610182 0.45610182 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 337000 674.00000 -3794.85533 2001.62093 -5796.47626 293.36289 DYNA PROP> 21.29161 -3774.97285 2061.06556 19.88248 2016.53465 DYNA INTERN> 685.89395 935.13335 0.00000 379.33689 311.96099 DYNA EXTERN> -1861.90239 -3733.27468 0.00000 -2513.62437 0.00000 DYNA PRESS> 0.00000 -1344.35643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337000 UPDECI: Nonbond update at step 337020 UPDECI: Nonbond update at step 337040 UPDECI: Nonbond update at step 337060 UPDECI: Nonbond update at step 337080 DYNA> 337100 674.20000 -3796.58186 2032.54819 -5829.13004 297.89567 DYNA PROP> 21.54359 -3777.15593 2092.15322 19.42592 564.45956 DYNA INTERN> 659.78447 939.68625 0.00000 394.20701 302.45494 DYNA EXTERN> -1890.12773 -3703.91462 0.00000 -2531.22036 0.00000 DYNA PRESS> 0.00000 -376.30638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337100 UPDECI: Nonbond update at step 337120 UPDECI: Nonbond update at step 337140 UPDECI: Nonbond update at step 337160 UPDECI: Nonbond update at step 337180 DYNA> 337200 674.40000 -3797.22065 1985.99981 -5783.22046 291.07341 DYNA PROP> 21.46757 -3777.43400 2045.46315 19.78664 3003.47229 DYNA INTERN> 663.94351 969.32867 0.00000 401.74570 307.16155 DYNA EXTERN> -1853.39610 -3721.05690 0.00000 -2550.94688 0.00000 DYNA PRESS> 0.00000 -2002.31486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 337200 674.40000 -3797.22065 1985.99981 -5783.22046 291.07341 DYNA PROP> 21.46757 -3776.90105 2045.46315 20.31960 3003.47229 DYNA INTERN> 663.94351 969.32867 0.00000 401.74570 307.16155 DYNA EXTERN> -1853.39610 -3721.05690 0.00000 -2550.94688 0.00000 DYNA PRESS> 0.00000 -2002.31486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337200 UPDECI: Nonbond update at step 337220 UPDECI: Nonbond update at step 337240 UPDECI: Nonbond update at step 337260 UPDECI: Nonbond update at step 337280 DYNA> 337300 674.60000 -3797.65063 2068.08563 -5865.73625 303.10413 DYNA PROP> 21.01776 -3775.63482 2125.13913 22.01580 1941.64051 DYNA INTERN> 659.24561 931.33578 0.00000 380.56516 289.17583 DYNA EXTERN> -1858.54832 -3734.35723 0.00000 -2533.15309 0.00000 DYNA PRESS> 0.00000 -1294.42701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337300 UPDECI: Nonbond update at step 337320 UPDECI: Nonbond update at step 337340 UPDECI: Nonbond update at step 337360 UPDECI: Nonbond update at step 337380 DYNA> 337400 674.80000 -3794.79968 2029.15877 -5823.95845 297.39891 DYNA PROP> 21.24249 -3774.80959 2087.37980 19.99008 2424.19746 DYNA INTERN> 663.66132 945.62086 0.00000 407.18033 281.92578 DYNA EXTERN> -1894.99028 -3706.06964 0.00000 -2521.28682 0.00000 DYNA PRESS> 0.00000 -1616.13164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 337400 674.80000 -3794.79968 2029.15877 -5823.95845 297.39891 DYNA PROP> 21.24249 -3778.51643 2087.37980 16.28325 2424.19746 DYNA INTERN> 663.66132 945.62086 0.00000 407.18033 281.92578 DYNA EXTERN> -1894.99028 -3706.06964 0.00000 -2521.28682 0.00000 DYNA PRESS> 0.00000 -1616.13164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337400 UPDECI: Nonbond update at step 337420 UPDECI: Nonbond update at step 337440 UPDECI: Nonbond update at step 337460 UPDECI: Nonbond update at step 337480 DYNA> 337500 675.00000 -3793.44814 2044.88402 -5838.33216 299.70364 DYNA PROP> 21.36646 -3773.64550 2103.71657 19.80265 3188.97420 DYNA INTERN> 660.78701 959.95659 0.00000 388.04330 297.70440 DYNA EXTERN> -1919.41022 -3706.79122 0.00000 -2518.62204 0.00000 DYNA PRESS> 0.00000 -2125.98280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337500 UPDECI: Nonbond update at step 337520 UPDECI: Nonbond update at step 337540 UPDECI: Nonbond update at step 337560 UPDECI: Nonbond update at step 337580 DYNA> 337600 675.20000 -3794.93082 2051.22446 -5846.15528 300.63291 DYNA PROP> 21.13116 -3773.97086 2108.44143 20.95996 3309.31412 DYNA INTERN> 670.52346 953.82632 0.00000 370.20456 298.51399 DYNA EXTERN> -1901.95718 -3734.84520 0.00000 -2502.42123 0.00000 DYNA PRESS> 0.00000 -2206.20941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 337600 675.20000 -3794.93082 2051.22446 -5846.15528 300.63291 DYNA PROP> 21.13116 -3775.77815 2108.44143 19.15268 3309.31412 DYNA INTERN> 670.52346 953.82632 0.00000 370.20456 298.51399 DYNA EXTERN> -1901.95718 -3734.84520 0.00000 -2502.42123 0.00000 DYNA PRESS> 0.00000 -2206.20941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337600 UPDECI: Nonbond update at step 337620 UPDECI: Nonbond update at step 337640 UPDECI: Nonbond update at step 337660 UPDECI: Nonbond update at step 337680 DYNA> 337700 675.40000 -3794.39709 2047.19705 -5841.59414 300.04264 DYNA PROP> 21.21288 -3775.00094 2105.21879 19.39614 744.71220 DYNA INTERN> 660.43784 957.82435 0.00000 358.13902 294.54164 DYNA EXTERN> -1892.93963 -3719.59767 0.00000 -2499.99968 0.00000 DYNA PRESS> 0.00000 -496.47480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337700 UPDECI: Nonbond update at step 337720 UPDECI: Nonbond update at step 337740 UPDECI: Nonbond update at step 337760 UPDECI: Nonbond update at step 337780 DYNA> 337800 675.60000 -3796.47424 2097.04894 -5893.52318 307.34907 DYNA PROP> 20.92897 -3775.22115 2153.97659 21.25309 1601.24713 DYNA INTERN> 627.72864 945.37933 0.00000 384.22127 300.27770 DYNA EXTERN> -1865.87564 -3770.01181 0.00000 -2515.24268 0.00000 DYNA PRESS> 0.00000 -1067.49808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 337800 675.60000 -3796.47424 2097.04894 -5893.52318 307.34907 DYNA PROP> 20.92897 -3772.17622 2153.97659 24.29802 1601.24713 DYNA INTERN> 627.72864 945.37933 0.00000 384.22127 300.27770 DYNA EXTERN> -1865.87564 -3770.01181 0.00000 -2515.24268 0.00000 DYNA PRESS> 0.00000 -1067.49808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337800 UPDECI: Nonbond update at step 337820 UPDECI: Nonbond update at step 337840 UPDECI: Nonbond update at step 337860 UPDECI: Nonbond update at step 337880 DYNA> 337900 675.80000 -3795.26586 2058.38721 -5853.65307 301.68270 DYNA PROP> 21.10732 -3774.95016 2115.69936 20.31570 2960.42161 DYNA INTERN> 667.82672 933.95062 0.00000 379.69706 307.01095 DYNA EXTERN> -1880.79335 -3730.32516 0.00000 -2531.01991 0.00000 DYNA PRESS> 0.00000 -1973.61441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 337900 UPDECI: Nonbond update at step 337920 UPDECI: Nonbond update at step 337940 UPDECI: Nonbond update at step 337960 UPDECI: Nonbond update at step 337980 DYNA> 338000 676.00000 -3795.25681 2016.57959 -5811.83640 295.55527 DYNA PROP> 21.19694 -3775.24196 2073.87706 20.01485 1120.30665 DYNA INTERN> 657.08759 974.18409 0.00000 400.70128 280.87988 DYNA EXTERN> -1879.14428 -3712.07159 0.00000 -2533.47337 0.00000 DYNA PRESS> 0.00000 -746.87110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 676.00000 -3794.96533 2033.96285 -5828.92818 298.10300 AVER PROP> 21.36723 -3775.38875 2092.69137 19.57658 2072.04528 AVER INTERN> 671.53471 939.54756 0.00000 383.78174 298.76309 AVER EXTERN> -1873.96349 -3727.27697 0.00000 -2521.31483 0.00000 AVER PRESS> 0.00000 -1381.36352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 676.00000 1.74546 25.53016 26.09841 3.74177 FLUC PROP> 0.25758 1.12124 24.63767 1.37299 683.28113 FLUC INTERN> 18.35032 20.65643 0.00000 12.21765 12.34011 FLUC EXTERN> 21.33113 20.54538 0.00000 13.97960 0.00000 FLUC PRESS> 0.00000 455.52076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.31503278E-03 2.31503278E-03 E AT STEP 0 : -3776.5474 -3776.5474 CORR. COEFFICIENT : 0.59602898 0.59602898 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 338000 676.00000 -3795.25681 2016.57959 -5811.83640 295.55527 DYNA PROP> 21.19694 -3777.41769 2073.87706 17.83913 1120.30665 DYNA INTERN> 657.08759 974.18409 0.00000 400.70128 280.87988 DYNA EXTERN> -1879.14428 -3712.07159 0.00000 -2533.47337 0.00000 DYNA PRESS> 0.00000 -746.87110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338000 UPDECI: Nonbond update at step 338020 UPDECI: Nonbond update at step 338040 UPDECI: Nonbond update at step 338060 UPDECI: Nonbond update at step 338080 DYNA> 338100 676.20000 -3795.57769 2034.11236 -5829.69005 298.12492 DYNA PROP> 21.17857 -3775.02497 2091.49946 20.55272 2830.24305 DYNA INTERN> 654.01463 980.83279 0.00000 376.36279 301.88854 DYNA EXTERN> -1875.06882 -3734.79568 0.00000 -2532.92431 0.00000 DYNA PRESS> 0.00000 -1886.82870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338100 UPDECI: Nonbond update at step 338120 UPDECI: Nonbond update at step 338140 UPDECI: Nonbond update at step 338160 UPDECI: Nonbond update at step 338180 DYNA> 338200 676.40000 -3795.04529 2069.36526 -5864.41055 303.29168 DYNA PROP> 21.08347 -3774.25791 2126.23452 20.78737 2179.83874 DYNA INTERN> 645.62434 936.03303 0.00000 378.79710 294.64074 DYNA EXTERN> -1869.89503 -3720.10188 0.00000 -2529.50887 0.00000 DYNA PRESS> 0.00000 -1453.22583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 338200 676.40000 -3795.04529 2069.36526 -5864.41055 303.29168 DYNA PROP> 21.08347 -3778.57262 2126.23452 16.47266 2179.83874 DYNA INTERN> 645.62434 936.03303 0.00000 378.79710 294.64074 DYNA EXTERN> -1869.89503 -3720.10188 0.00000 -2529.50887 0.00000 DYNA PRESS> 0.00000 -1453.22583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338200 UPDECI: Nonbond update at step 338220 UPDECI: Nonbond update at step 338240 UPDECI: Nonbond update at step 338260 UPDECI: Nonbond update at step 338280 DYNA> 338300 676.60000 -3794.56055 2061.42998 -5855.99054 302.12866 DYNA PROP> 21.31349 -3774.03744 2119.43158 20.52312 1265.49769 DYNA INTERN> 668.63074 912.75621 0.00000 394.12234 276.01221 DYNA EXTERN> -1858.77438 -3740.41839 0.00000 -2508.31927 0.00000 DYNA PRESS> 0.00000 -843.66513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338300 UPDECI: Nonbond update at step 338320 UPDECI: Nonbond update at step 338340 UPDECI: Nonbond update at step 338360 UPDECI: Nonbond update at step 338380 DYNA> 338400 676.80000 -3793.72356 2048.34656 -5842.07011 300.21112 DYNA PROP> 21.24448 -3774.13894 2106.83801 19.58462 2409.39733 DYNA INTERN> 672.25957 952.68974 0.00000 367.05457 291.34005 DYNA EXTERN> -1885.46285 -3718.71069 0.00000 -2521.24048 0.00000 DYNA PRESS> 0.00000 -1606.26489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 338400 676.80000 -3793.72356 2048.34656 -5842.07011 300.21112 DYNA PROP> 21.24448 -3775.02453 2106.83801 18.69902 2409.39733 DYNA INTERN> 672.25957 952.68974 0.00000 367.05457 291.34005 DYNA EXTERN> -1885.46285 -3718.71069 0.00000 -2521.24048 0.00000 DYNA PRESS> 0.00000 -1606.26489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338400 UPDECI: Nonbond update at step 338420 UPDECI: Nonbond update at step 338440 UPDECI: Nonbond update at step 338460 UPDECI: Nonbond update at step 338480 DYNA> 338500 677.00000 -3794.97068 2026.14865 -5821.11933 296.95773 DYNA PROP> 21.07809 -3774.24412 2083.85285 20.72656 2431.46676 DYNA INTERN> 646.33220 983.84737 0.00000 387.35271 310.71387 DYNA EXTERN> -1866.94190 -3762.75448 0.00000 -2519.66911 0.00000 DYNA PRESS> 0.00000 -1620.97784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338500 UPDECI: Nonbond update at step 338520 UPDECI: Nonbond update at step 338540 UPDECI: Nonbond update at step 338560 UPDECI: Nonbond update at step 338580 DYNA> 338600 677.20000 -3794.93204 2001.60513 -5796.53716 293.36057 DYNA PROP> 21.40030 -3775.21279 2060.93462 19.71925 2440.79790 DYNA INTERN> 664.51364 961.84743 0.00000 386.25931 309.57051 DYNA EXTERN> -1865.61835 -3730.03126 0.00000 -2523.07844 0.00000 DYNA PRESS> 0.00000 -1627.19860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 338600 677.20000 -3794.93204 2001.60513 -5796.53716 293.36057 DYNA PROP> 21.40030 -3771.76140 2060.93462 23.17064 2440.79790 DYNA INTERN> 664.51364 961.84743 0.00000 386.25931 309.57051 DYNA EXTERN> -1865.61835 -3730.03126 0.00000 -2523.07844 0.00000 DYNA PRESS> 0.00000 -1627.19860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338600 UPDECI: Nonbond update at step 338620 UPDECI: Nonbond update at step 338640 UPDECI: Nonbond update at step 338660 UPDECI: Nonbond update at step 338680 DYNA> 338700 677.40000 -3795.08197 2037.57227 -5832.65424 298.63201 DYNA PROP> 21.48361 -3775.20469 2096.50598 19.87727 1918.85595 DYNA INTERN> 680.24521 924.93089 0.00000 375.09727 308.06059 DYNA EXTERN> -1857.55960 -3731.63554 0.00000 -2531.79306 0.00000 DYNA PRESS> 0.00000 -1279.23730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338700 UPDECI: Nonbond update at step 338720 UPDECI: Nonbond update at step 338740 UPDECI: Nonbond update at step 338760 UPDECI: Nonbond update at step 338780 DYNA> 338800 677.60000 -3794.46509 2022.39656 -5816.86165 296.40782 DYNA PROP> 21.54848 -3774.94681 2081.42527 19.51828 3067.39457 DYNA INTERN> 681.31301 925.43495 0.00000 381.67797 298.40645 DYNA EXTERN> -1895.03704 -3674.02451 0.00000 -2534.63248 0.00000 DYNA PRESS> 0.00000 -2044.92972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 338800 677.60000 -3794.46509 2022.39656 -5816.86165 296.40782 DYNA PROP> 21.54848 -3776.23932 2081.42527 18.22577 3067.39457 DYNA INTERN> 681.31301 925.43495 0.00000 381.67797 298.40645 DYNA EXTERN> -1895.03704 -3674.02451 0.00000 -2534.63248 0.00000 DYNA PRESS> 0.00000 -2044.92972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338800 UPDECI: Nonbond update at step 338820 UPDECI: Nonbond update at step 338840 UPDECI: Nonbond update at step 338860 UPDECI: Nonbond update at step 338880 DYNA> 338900 677.80000 -3793.48421 2031.82393 -5825.30814 297.78952 DYNA PROP> 21.37957 -3773.86510 2091.02949 19.61911 1885.49013 DYNA INTERN> 652.56159 930.02856 0.00000 375.13560 304.92364 DYNA EXTERN> -1845.50008 -3737.55278 0.00000 -2504.90467 0.00000 DYNA PRESS> 0.00000 -1256.99342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 338900 UPDECI: Nonbond update at step 338920 UPDECI: Nonbond update at step 338940 UPDECI: Nonbond update at step 338960 UPDECI: Nonbond update at step 338980 DYNA> 339000 678.00000 -3793.15913 2000.71074 -5793.86988 293.22949 DYNA PROP> 21.76154 -3774.85444 2061.14671 18.30470 2437.14814 DYNA INTERN> 704.59996 922.58869 0.00000 391.65751 295.67041 DYNA EXTERN> -1875.13699 -3698.66718 0.00000 -2534.58228 0.00000 DYNA PRESS> 0.00000 -1624.76543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 678.00000 -3794.18200 2030.77828 -5824.96028 297.63626 AVER PROP> 21.40611 -3774.61217 2089.49063 19.56983 2163.12398 AVER INTERN> 672.05804 937.44140 0.00000 379.77081 299.75499 AVER EXTERN> -1869.64339 -3719.98212 0.00000 -2524.36001 0.00000 AVER PRESS> 0.00000 -1442.08265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 678.00000 1.18065 23.63390 24.30982 3.46385 FLUC PROP> 0.23177 0.49508 23.00643 1.18069 680.89336 FLUC INTERN> 17.24619 21.54840 0.00000 10.65500 11.38206 FLUC EXTERN> 16.67715 21.24882 0.00000 8.54431 0.00000 FLUC PRESS> 0.00000 453.92891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.52283183E-04 2.52283183E-04 E AT STEP 0 : -3774.7384 -3774.7384 CORR. COEFFICIENT : 0.14710232 0.14710232 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 339000 678.00000 -3793.15913 2000.71074 -5793.86988 293.22949 DYNA PROP> 21.76154 -3771.89388 2061.14671 21.26525 2437.14814 DYNA INTERN> 704.59996 922.58869 0.00000 391.65751 295.67041 DYNA EXTERN> -1875.13699 -3698.66718 0.00000 -2534.58228 0.00000 DYNA PRESS> 0.00000 -1624.76543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339000 UPDECI: Nonbond update at step 339020 UPDECI: Nonbond update at step 339040 UPDECI: Nonbond update at step 339060 UPDECI: Nonbond update at step 339080 DYNA> 339100 678.20000 -3796.24246 2053.23869 -5849.48115 300.92812 DYNA PROP> 20.96065 -3773.87872 2110.12703 22.36374 1874.27644 DYNA INTERN> 640.46324 936.35774 0.00000 410.78269 278.94165 DYNA EXTERN> -1854.91031 -3729.47503 0.00000 -2531.64112 0.00000 DYNA PRESS> 0.00000 -1249.51762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339100 UPDECI: Nonbond update at step 339120 UPDECI: Nonbond update at step 339140 UPDECI: Nonbond update at step 339160 UPDECI: Nonbond update at step 339180 DYNA> 339200 678.40000 -3794.01935 2037.65751 -5831.67686 298.64450 DYNA PROP> 21.52575 -3774.24586 2097.08655 19.77349 1200.70168 DYNA INTERN> 674.72404 902.83616 0.00000 386.29729 295.87505 DYNA EXTERN> -1832.44354 -3730.12783 0.00000 -2528.83803 0.00000 DYNA PRESS> 0.00000 -800.46779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 339200 678.40000 -3794.01935 2037.65751 -5831.67686 298.64450 DYNA PROP> 21.52575 -3773.24890 2097.08655 20.77045 1200.70168 DYNA INTERN> 674.72404 902.83616 0.00000 386.29729 295.87505 DYNA EXTERN> -1832.44354 -3730.12783 0.00000 -2528.83803 0.00000 DYNA PRESS> 0.00000 -800.46779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339200 UPDECI: Nonbond update at step 339220 UPDECI: Nonbond update at step 339240 UPDECI: Nonbond update at step 339260 UPDECI: Nonbond update at step 339280 DYNA> 339300 678.60000 -3793.76574 2060.40139 -5854.16713 301.97791 DYNA PROP> 21.65318 -3773.69472 2120.43877 20.07102 1952.28280 DYNA INTERN> 661.70109 925.33663 0.00000 396.94014 300.88130 DYNA EXTERN> -1879.28278 -3735.79282 0.00000 -2523.95070 0.00000 DYNA PRESS> 0.00000 -1301.52187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339300 UPDECI: Nonbond update at step 339320 UPDECI: Nonbond update at step 339340 UPDECI: Nonbond update at step 339360 UPDECI: Nonbond update at step 339380 DYNA> 339400 678.80000 -3794.82546 2115.05359 -5909.87905 309.98788 DYNA PROP> 21.28824 -3772.86262 2173.11072 21.96284 1014.61173 DYNA INTERN> 676.02730 885.53013 0.00000 369.72387 298.56330 DYNA EXTERN> -1873.43733 -3771.74020 0.00000 -2494.54612 0.00000 DYNA PRESS> 0.00000 -676.40782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 339400 678.80000 -3794.82546 2115.05359 -5909.87905 309.98788 DYNA PROP> 21.28824 -3773.39569 2173.11072 21.42977 1014.61173 DYNA INTERN> 676.02730 885.53013 0.00000 369.72387 298.56330 DYNA EXTERN> -1873.43733 -3771.74020 0.00000 -2494.54612 0.00000 DYNA PRESS> 0.00000 -676.40782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339400 UPDECI: Nonbond update at step 339420 UPDECI: Nonbond update at step 339440 UPDECI: Nonbond update at step 339460 UPDECI: Nonbond update at step 339480 DYNA> 339500 679.00000 -3793.65771 2089.94994 -5883.60765 306.30862 DYNA PROP> 21.51056 -3773.30408 2148.61195 20.35364 2367.13966 DYNA INTERN> 699.15482 913.86368 0.00000 386.69957 289.83582 DYNA EXTERN> -1918.93455 -3768.42820 0.00000 -2485.79879 0.00000 DYNA PRESS> 0.00000 -1578.09311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339500 UPDECI: Nonbond update at step 339520 UPDECI: Nonbond update at step 339540 UPDECI: Nonbond update at step 339560 UPDECI: Nonbond update at step 339580 DYNA> 339600 679.20000 -3793.54070 2076.65327 -5870.19396 304.35983 DYNA PROP> 21.34225 -3772.90748 2135.02183 20.63322 1590.71468 DYNA INTERN> 649.23285 941.70903 0.00000 380.13018 288.60997 DYNA EXTERN> -1889.65385 -3752.70487 0.00000 -2487.51728 0.00000 DYNA PRESS> 0.00000 -1060.47645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 339600 679.20000 -3793.54070 2076.65327 -5870.19396 304.35983 DYNA PROP> 21.34225 -3766.16246 2135.02183 27.37824 1590.71468 DYNA INTERN> 649.23285 941.70903 0.00000 380.13018 288.60997 DYNA EXTERN> -1889.65385 -3752.70487 0.00000 -2487.51728 0.00000 DYNA PRESS> 0.00000 -1060.47645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339600 UPDECI: Nonbond update at step 339620 UPDECI: Nonbond update at step 339640 UPDECI: Nonbond update at step 339660 UPDECI: Nonbond update at step 339680 DYNA> 339700 679.40000 -3793.87959 2059.26979 -5853.14938 301.81206 DYNA PROP> 21.22026 -3772.67148 2117.36302 21.20811 2233.36117 DYNA INTERN> 684.69592 920.58428 0.00000 375.67023 288.74037 DYNA EXTERN> -1888.58417 -3720.97869 0.00000 -2513.27731 0.00000 DYNA PRESS> 0.00000 -1488.90745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339700 UPDECI: Nonbond update at step 339720 UPDECI: Nonbond update at step 339740 UPDECI: Nonbond update at step 339760 UPDECI: Nonbond update at step 339780 DYNA> 339800 679.60000 -3795.05678 2055.23779 -5850.29457 301.22112 DYNA PROP> 21.21828 -3773.69586 2113.52192 21.36091 2880.95650 DYNA INTERN> 666.61746 938.14894 0.00000 382.55189 286.08217 DYNA EXTERN> -1875.30736 -3722.15569 0.00000 -2526.23197 0.00000 DYNA PRESS> 0.00000 -1920.63767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 339800 679.60000 -3795.05678 2055.23779 -5850.29457 301.22112 DYNA PROP> 21.21828 -3772.69669 2113.52192 22.36009 2880.95650 DYNA INTERN> 666.61746 938.14894 0.00000 382.55189 286.08217 DYNA EXTERN> -1875.30736 -3722.15569 0.00000 -2526.23197 0.00000 DYNA PRESS> 0.00000 -1920.63767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339800 UPDECI: Nonbond update at step 339820 UPDECI: Nonbond update at step 339840 UPDECI: Nonbond update at step 339860 UPDECI: Nonbond update at step 339880 DYNA> 339900 679.80000 -3794.42135 2050.91563 -5845.33699 300.58765 DYNA PROP> 21.24877 -3773.36334 2109.80150 21.05801 1972.38154 DYNA INTERN> 654.83517 952.17863 0.00000 383.71610 321.96977 DYNA EXTERN> -1857.63680 -3782.33247 0.00000 -2518.06740 0.00000 DYNA PRESS> 0.00000 -1314.92103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 339900 UPDECI: Nonbond update at step 339920 UPDECI: Nonbond update at step 339940 UPDECI: Nonbond update at step 339960 UPDECI: Nonbond update at step 339980 DYNA> 340000 680.00000 -3793.83330 2060.02146 -5853.85476 301.92222 DYNA PROP> 21.65073 -3773.81154 2120.46668 20.02176 2561.71590 DYNA INTERN> 680.71502 923.18204 0.00000 378.10982 299.55033 DYNA EXTERN> -1845.41972 -3766.47284 0.00000 -2523.51941 0.00000 DYNA PRESS> 0.00000 -1707.81060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 680.00000 -3793.42392 2039.02156 -5832.44548 298.84442 AVER PROP> 21.52695 -3773.58605 2098.53103 19.83788 2010.40161 AVER INTERN> 680.72486 936.25302 0.00000 385.32987 302.88309 AVER EXTERN> -1879.12888 -3744.12880 0.00000 -2514.37863 0.00000 AVER PRESS> 0.00000 -1340.26774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 680.00000 1.30779 26.13636 26.71607 3.83061 FLUC PROP> 0.23857 0.62175 25.46125 1.26009 729.76364 FLUC INTERN> 18.73163 19.61883 0.00000 13.33445 11.89516 FLUC EXTERN> 20.42770 25.52338 0.00000 16.79868 0.00000 FLUC PRESS> 0.00000 486.50909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.00714240E-03 1.00714240E-03 E AT STEP 0 : -3774.0901 -3774.0901 CORR. COEFFICIENT : 0.46760729 0.46760729 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 340000 680.00000 -3793.83330 2060.02146 -5853.85476 301.92222 DYNA PROP> 21.65073 -3769.07960 2120.46668 24.75370 2561.71590 DYNA INTERN> 680.71502 923.18204 0.00000 378.10982 299.55033 DYNA EXTERN> -1845.41972 -3766.47284 0.00000 -2523.51941 0.00000 DYNA PRESS> 0.00000 -1707.81060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340000 UPDECI: Nonbond update at step 340020 UPDECI: Nonbond update at step 340040 UPDECI: Nonbond update at step 340060 UPDECI: Nonbond update at step 340080 DYNA> 340100 680.20000 -3795.93411 2079.77645 -5875.71056 304.81757 DYNA PROP> 21.32778 -3774.23423 2138.54867 21.69988 2738.43341 DYNA INTERN> 661.80841 935.62671 0.00000 381.80162 292.11179 DYNA EXTERN> -1885.41196 -3717.47848 0.00000 -2544.16865 0.00000 DYNA PRESS> 0.00000 -1825.62227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340100 UPDECI: Nonbond update at step 340120 UPDECI: Nonbond update at step 340140 UPDECI: Nonbond update at step 340160 UPDECI: Nonbond update at step 340180 DYNA> 340200 680.40000 -3792.76528 2024.94940 -5817.71468 296.78197 DYNA PROP> 21.93467 -3773.88996 2086.30335 18.87532 1978.22538 DYNA INTERN> 702.63598 918.53512 0.00000 374.81527 289.51305 DYNA EXTERN> -1869.58675 -3694.45273 0.00000 -2539.17462 0.00000 DYNA PRESS> 0.00000 -1318.81692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 340200 680.40000 -3792.76528 2024.94940 -5817.71468 296.78197 DYNA PROP> 21.93467 -3776.06573 2086.30335 16.69955 1978.22538 DYNA INTERN> 702.63598 918.53512 0.00000 374.81527 289.51305 DYNA EXTERN> -1869.58675 -3694.45273 0.00000 -2539.17462 0.00000 DYNA PRESS> 0.00000 -1318.81692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340200 UPDECI: Nonbond update at step 340220 UPDECI: Nonbond update at step 340240 UPDECI: Nonbond update at step 340260 UPDECI: Nonbond update at step 340280 DYNA> 340300 680.60000 -3792.72704 1984.47059 -5777.19763 290.84929 DYNA PROP> 21.50361 -3773.45875 2044.85188 19.26829 1128.11304 DYNA INTERN> 661.27154 979.16408 0.00000 388.27755 312.93709 DYNA EXTERN> -1863.83129 -3729.52519 0.00000 -2525.49142 0.00000 DYNA PRESS> 0.00000 -752.07536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340300 UPDECI: Nonbond update at step 340320 UPDECI: Nonbond update at step 340340 UPDECI: Nonbond update at step 340360 UPDECI: Nonbond update at step 340380 DYNA> 340400 680.80000 -3793.78822 2051.10113 -5844.88934 300.61484 DYNA PROP> 21.33930 -3773.62318 2110.76284 20.16503 2512.21472 DYNA INTERN> 672.61287 940.26994 0.00000 393.41130 289.71106 DYNA EXTERN> -1861.10457 -3750.28353 0.00000 -2529.50640 0.00000 DYNA PRESS> 0.00000 -1674.80981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 340400 680.80000 -3793.78822 2051.10113 -5844.88934 300.61484 DYNA PROP> 21.33930 -3773.95548 2110.76284 19.83274 2512.21472 DYNA INTERN> 672.61287 940.26994 0.00000 393.41130 289.71106 DYNA EXTERN> -1861.10457 -3750.28353 0.00000 -2529.50640 0.00000 DYNA PRESS> 0.00000 -1674.80981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340400 UPDECI: Nonbond update at step 340420 UPDECI: Nonbond update at step 340440 UPDECI: Nonbond update at step 340460 UPDECI: Nonbond update at step 340480 DYNA> 340500 681.00000 -3791.25691 2014.53002 -5805.78693 295.25488 DYNA PROP> 21.69832 -3772.82109 2075.25698 18.43582 2629.58112 DYNA INTERN> 705.85296 960.51505 0.00000 359.27649 293.91494 DYNA EXTERN> -1881.27756 -3725.33787 0.00000 -2518.73094 0.00000 DYNA PRESS> 0.00000 -1753.05408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340500 UPDECI: Nonbond update at step 340520 UPDECI: Nonbond update at step 340540 UPDECI: Nonbond update at step 340560 UPDECI: Nonbond update at step 340580 DYNA> 340600 681.20000 -3793.21845 2068.59660 -5861.81505 303.17902 DYNA PROP> 21.34473 -3772.23184 2127.07161 20.98661 1446.36628 DYNA INTERN> 673.95559 883.73646 0.00000 387.97763 300.98130 DYNA EXTERN> -1861.00125 -3747.33094 0.00000 -2500.13385 0.00000 DYNA PRESS> 0.00000 -964.24419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 340600 681.20000 -3793.21845 2068.59660 -5861.81505 303.17902 DYNA PROP> 21.34473 -3769.71606 2127.07161 23.50239 1446.36628 DYNA INTERN> 673.95559 883.73646 0.00000 387.97763 300.98130 DYNA EXTERN> -1861.00125 -3747.33094 0.00000 -2500.13385 0.00000 DYNA PRESS> 0.00000 -964.24419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340600 UPDECI: Nonbond update at step 340620 UPDECI: Nonbond update at step 340640 UPDECI: Nonbond update at step 340660 UPDECI: Nonbond update at step 340680 DYNA> 340700 681.40000 -3791.69879 2024.53280 -5816.23159 296.72091 DYNA PROP> 21.76153 -3772.64270 2084.98515 19.05610 2384.44292 DYNA INTERN> 709.32113 968.50202 0.00000 376.49828 290.11218 DYNA EXTERN> -1888.81456 -3755.72277 0.00000 -2516.12788 0.00000 DYNA PRESS> 0.00000 -1589.62861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340700 UPDECI: Nonbond update at step 340720 UPDECI: Nonbond update at step 340740 UPDECI: Nonbond update at step 340760 UPDECI: Nonbond update at step 340780 DYNA> 340800 681.60000 -3793.10585 2050.97653 -5844.08239 300.59658 DYNA PROP> 21.37011 -3772.20547 2109.78643 20.90039 1813.71176 DYNA INTERN> 663.59622 956.86823 0.00000 404.21566 283.28252 DYNA EXTERN> -1874.19185 -3770.22456 0.00000 -2507.62860 0.00000 DYNA PRESS> 0.00000 -1209.14118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 340800 681.60000 -3793.10585 2050.97653 -5844.08239 300.59658 DYNA PROP> 21.37011 -3784.57462 2109.78643 8.53123 1813.71176 DYNA INTERN> 663.59622 956.86823 0.00000 404.21566 283.28252 DYNA EXTERN> -1874.19185 -3770.22456 0.00000 -2507.62860 0.00000 DYNA PRESS> 0.00000 -1209.14118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340800 UPDECI: Nonbond update at step 340820 UPDECI: Nonbond update at step 340840 UPDECI: Nonbond update at step 340860 UPDECI: Nonbond update at step 340880 DYNA> 340900 681.80000 -3790.00204 2040.48689 -5830.48893 299.05918 DYNA PROP> 21.84080 -3771.86172 2102.01556 18.14032 2831.92614 DYNA INTERN> 697.75086 951.56267 0.00000 367.64733 279.11713 DYNA EXTERN> -1872.08936 -3759.91176 0.00000 -2494.56580 0.00000 DYNA PRESS> 0.00000 -1887.95076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340900 UPDECI: Nonbond update at step 340920 UPDECI: Nonbond update at step 340940 UPDECI: Nonbond update at step 340960 UPDECI: Nonbond update at step 340980 DYNA> 341000 682.00000 -3793.04509 2047.09332 -5840.13841 300.02744 DYNA PROP> 21.51322 -3771.88324 2106.19799 21.16185 1570.04518 DYNA INTERN> 650.12494 982.86174 0.00000 393.51799 298.40644 DYNA EXTERN> -1902.89897 -3755.98786 0.00000 -2506.16270 0.00000 DYNA PRESS> 0.00000 -1046.69679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 682.00000 -3792.86394 2036.24672 -5829.11066 298.43773 AVER PROP> 21.59766 -3772.91713 2096.08656 19.94681 2115.27045 AVER INTERN> 683.36539 936.55289 0.00000 381.47928 300.71381 AVER EXTERN> -1873.28102 -3739.44939 0.00000 -2518.49162 0.00000 AVER PRESS> 0.00000 -1410.18030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 682.00000 1.50204 26.35370 27.13853 3.86247 FLUC PROP> 0.24223 0.88704 25.56974 1.30211 789.61502 FLUC INTERN> 19.37120 20.93791 0.00000 11.55714 12.28674 FLUC EXTERN> 15.70331 24.16162 0.00000 15.85329 0.00000 FLUC PRESS> 0.00000 526.41001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.85925737E-03 2.85925737E-03 E AT STEP 0 : -3774.3482 -3774.3482 CORR. COEFFICIENT : 0.93050223 0.93050223 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 341000 682.00000 -3793.04509 2047.09332 -5840.13841 300.02744 DYNA PROP> 21.51322 -3768.69379 2106.19799 24.35130 1570.04518 DYNA INTERN> 650.12494 982.86174 0.00000 393.51799 298.40644 DYNA EXTERN> -1902.89897 -3755.98786 0.00000 -2506.16270 0.00000 DYNA PRESS> 0.00000 -1046.69679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341000 UPDECI: Nonbond update at step 341020 UPDECI: Nonbond update at step 341040 UPDECI: Nonbond update at step 341060 UPDECI: Nonbond update at step 341080 DYNA> 341100 682.20000 -3790.98713 2021.85899 -5812.84612 296.32903 DYNA PROP> 21.82437 -3772.09121 2082.66545 18.89592 1016.50337 DYNA INTERN> 690.94268 930.78384 0.00000 382.41163 305.23095 DYNA EXTERN> -1872.13214 -3733.92522 0.00000 -2516.15786 0.00000 DYNA PRESS> 0.00000 -677.66891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341100 UPDECI: Nonbond update at step 341120 UPDECI: Nonbond update at step 341140 UPDECI: Nonbond update at step 341160 UPDECI: Nonbond update at step 341180 DYNA> 341200 682.40000 -3791.57002 2025.04374 -5816.61376 296.79580 DYNA PROP> 21.69876 -3771.87490 2085.01330 19.69512 2235.54160 DYNA INTERN> 694.00362 960.90656 0.00000 383.46283 272.92674 DYNA EXTERN> -1886.62873 -3722.44155 0.00000 -2518.84322 0.00000 DYNA PRESS> 0.00000 -1490.36107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 341200 682.40000 -3791.57002 2025.04374 -5816.61376 296.79580 DYNA PROP> 21.69876 -3765.43995 2085.01330 26.13007 2235.54160 DYNA INTERN> 694.00362 960.90656 0.00000 383.46283 272.92674 DYNA EXTERN> -1886.62873 -3722.44155 0.00000 -2518.84322 0.00000 DYNA PRESS> 0.00000 -1490.36107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341200 UPDECI: Nonbond update at step 341220 UPDECI: Nonbond update at step 341240 UPDECI: Nonbond update at step 341260 UPDECI: Nonbond update at step 341280 DYNA> 341300 682.60000 -3792.97627 2035.92305 -5828.89931 298.39030 DYNA PROP> 21.60863 -3772.35173 2095.75080 20.62454 2704.96704 DYNA INTERN> 680.92967 925.71070 0.00000 385.25699 296.57761 DYNA EXTERN> -1855.85476 -3728.92734 0.00000 -2532.59218 0.00000 DYNA PRESS> 0.00000 -1803.31136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341300 UPDECI: Nonbond update at step 341320 UPDECI: Nonbond update at step 341340 UPDECI: Nonbond update at step 341360 UPDECI: Nonbond update at step 341380 DYNA> 341400 682.80000 -3793.83869 2051.09143 -5844.93012 300.61341 DYNA PROP> 21.34969 -3772.83719 2109.92666 21.00150 1767.50495 DYNA INTERN> 667.81785 954.28056 0.00000 368.48222 322.59329 DYNA EXTERN> -1903.94307 -3719.99129 0.00000 -2534.16967 0.00000 DYNA PRESS> 0.00000 -1178.33663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 341400 682.80000 -3793.83869 2051.09143 -5844.93012 300.61341 DYNA PROP> 21.34969 -3771.67734 2109.92666 22.16135 1767.50495 DYNA INTERN> 667.81785 954.28056 0.00000 368.48222 322.59329 DYNA EXTERN> -1903.94307 -3719.99129 0.00000 -2534.16967 0.00000 DYNA PRESS> 0.00000 -1178.33663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341400 UPDECI: Nonbond update at step 341420 UPDECI: Nonbond update at step 341440 UPDECI: Nonbond update at step 341460 UPDECI: Nonbond update at step 341480 DYNA> 341500 683.00000 -3792.54844 2016.50969 -5809.05813 295.54502 DYNA PROP> 21.44453 -3772.44345 2075.50310 20.10499 1920.96179 DYNA INTERN> 666.87952 946.07371 0.00000 384.06194 296.43252 DYNA EXTERN> -1848.52765 -3733.88737 0.00000 -2520.09080 0.00000 DYNA PRESS> 0.00000 -1280.64119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341500 UPDECI: Nonbond update at step 341520 UPDECI: Nonbond update at step 341540 UPDECI: Nonbond update at step 341560 UPDECI: Nonbond update at step 341580 DYNA> 341600 683.20000 -3791.42988 2017.89371 -5809.32359 295.74787 DYNA PROP> 21.48885 -3772.65570 2078.61490 18.77418 2000.94173 DYNA INTERN> 670.61020 958.88782 0.00000 368.14901 318.75890 DYNA EXTERN> -1874.03464 -3733.48579 0.00000 -2518.20908 0.00000 DYNA PRESS> 0.00000 -1333.96115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 341600 683.20000 -3791.42988 2017.89371 -5809.32359 295.74787 DYNA PROP> 21.48885 -3775.06377 2078.61490 16.36610 2000.94173 DYNA INTERN> 670.61020 958.88782 0.00000 368.14901 318.75890 DYNA EXTERN> -1874.03464 -3733.48579 0.00000 -2518.20908 0.00000 DYNA PRESS> 0.00000 -1333.96115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341600 UPDECI: Nonbond update at step 341620 UPDECI: Nonbond update at step 341640 UPDECI: Nonbond update at step 341660 UPDECI: Nonbond update at step 341680 DYNA> 341700 683.40000 -3792.49043 2014.65899 -5807.14942 295.27378 DYNA PROP> 21.66003 -3772.15811 2074.48981 20.33232 2969.96893 DYNA INTERN> 673.92335 936.49695 0.00000 393.45672 302.74195 DYNA EXTERN> -1871.10842 -3726.49815 0.00000 -2516.16182 0.00000 DYNA PRESS> 0.00000 -1979.97929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341700 UPDECI: Nonbond update at step 341720 UPDECI: Nonbond update at step 341740 UPDECI: Nonbond update at step 341760 UPDECI: Nonbond update at step 341780 DYNA> 341800 683.60000 -3791.23858 2031.94128 -5823.17986 297.80672 DYNA PROP> 21.83463 -3772.32426 2093.41447 18.91431 443.93801 DYNA INTERN> 688.52213 928.66489 0.00000 363.97848 316.76696 DYNA EXTERN> -1833.61566 -3758.23412 0.00000 -2529.26254 0.00000 DYNA PRESS> 0.00000 -295.95867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 341800 683.60000 -3791.23858 2031.94128 -5823.17986 297.80672 DYNA PROP> 21.83463 -3762.99077 2093.41447 28.24781 443.93801 DYNA INTERN> 688.52213 928.66489 0.00000 363.97848 316.76696 DYNA EXTERN> -1833.61566 -3758.23412 0.00000 -2529.26254 0.00000 DYNA PRESS> 0.00000 -295.95867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341800 UPDECI: Nonbond update at step 341820 UPDECI: Nonbond update at step 341840 UPDECI: Nonbond update at step 341860 UPDECI: Nonbond update at step 341880 DYNA> 341900 683.80000 -3791.44044 2028.65644 -5820.09688 297.32528 DYNA PROP> 21.91279 -3772.72922 2090.22348 18.71121 4319.48716 DYNA INTERN> 713.19271 925.87255 0.00000 392.22576 310.21019 DYNA EXTERN> -1894.82328 -3713.22584 0.00000 -2553.54896 0.00000 DYNA PRESS> 0.00000 -2879.65811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 341900 UPDECI: Nonbond update at step 341920 UPDECI: Nonbond update at step 341940 UPDECI: Nonbond update at step 341960 UPDECI: Nonbond update at step 341980 DYNA> 342000 684.00000 -3790.55027 2051.59932 -5842.14959 300.68785 DYNA PROP> 22.03706 -3772.03704 2112.98565 18.51323 952.59869 DYNA INTERN> 686.46786 924.18490 0.00000 372.10916 289.46883 DYNA EXTERN> -1865.39673 -3715.17207 0.00000 -2533.81154 0.00000 DYNA PRESS> 0.00000 -635.06579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 684.00000 -3792.31441 2040.06923 -5832.38364 298.99797 AVER PROP> 21.61706 -3772.32670 2100.04526 19.98771 2171.14972 AVER INTERN> 685.48626 933.23288 0.00000 378.79131 298.99513 AVER EXTERN> -1871.27733 -3730.88481 0.00000 -2526.72710 0.00000 AVER PRESS> 0.00000 -1447.43314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 684.00000 1.08812 25.74293 26.43393 3.77295 FLUC PROP> 0.20961 0.35625 25.12798 1.12803 788.94512 FLUC INTERN> 18.52424 20.35891 0.00000 13.13642 11.97457 FLUC EXTERN> 17.31019 19.78668 0.00000 10.88364 0.00000 FLUC PRESS> 0.00000 525.96341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.77497770E-04 -1.77497770E-04 E AT STEP 0 : -3772.2379 -3772.2379 CORR. COEFFICIENT : -0.14382778 -0.14382778 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 342000 684.00000 -3790.55027 2051.59932 -5842.14959 300.68785 DYNA PROP> 22.03706 -3773.56356 2112.98565 16.98670 952.59869 DYNA INTERN> 686.46786 924.18490 0.00000 372.10916 289.46883 DYNA EXTERN> -1865.39673 -3715.17207 0.00000 -2533.81154 0.00000 DYNA PRESS> 0.00000 -635.06579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342000 UPDECI: Nonbond update at step 342020 UPDECI: Nonbond update at step 342040 UPDECI: Nonbond update at step 342060 UPDECI: Nonbond update at step 342080 DYNA> 342100 684.20000 -3789.64523 2027.52310 -5817.16833 297.15918 DYNA PROP> 21.87203 -3771.97395 2089.45718 17.67128 2747.85183 DYNA INTERN> 684.63711 952.34671 0.00000 366.77600 311.56681 DYNA EXTERN> -1856.21221 -3752.21265 0.00000 -2524.07010 0.00000 DYNA PRESS> 0.00000 -1831.90122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342100 UPDECI: Nonbond update at step 342120 UPDECI: Nonbond update at step 342140 UPDECI: Nonbond update at step 342160 UPDECI: Nonbond update at step 342180 DYNA> 342200 684.40000 -3788.60445 1990.74542 -5779.34987 291.76894 DYNA PROP> 22.06765 -3771.59354 2053.36630 17.01092 2065.97977 DYNA INTERN> 706.87720 969.43059 0.00000 390.34471 302.62605 DYNA EXTERN> -1872.28323 -3763.89826 0.00000 -2512.44693 0.00000 DYNA PRESS> 0.00000 -1377.31985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 342200 684.40000 -3788.60445 1990.74542 -5779.34987 291.76894 DYNA PROP> 22.06765 -3768.81924 2053.36630 19.78522 2065.97977 DYNA INTERN> 706.87720 969.43059 0.00000 390.34471 302.62605 DYNA EXTERN> -1872.28323 -3763.89826 0.00000 -2512.44693 0.00000 DYNA PRESS> 0.00000 -1377.31985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342200 UPDECI: Nonbond update at step 342220 UPDECI: Nonbond update at step 342240 UPDECI: Nonbond update at step 342260 UPDECI: Nonbond update at step 342280 DYNA> 342300 684.60000 -3791.12926 2057.01575 -5848.14501 301.48170 DYNA PROP> 21.66828 -3772.18882 2117.57777 18.94044 2464.51770 DYNA INTERN> 707.25065 924.03978 0.00000 380.46520 286.80265 DYNA EXTERN> -1904.48880 -3722.24508 0.00000 -2519.96940 0.00000 DYNA PRESS> 0.00000 -1643.01180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342300 UPDECI: Nonbond update at step 342320 UPDECI: Nonbond update at step 342340 UPDECI: Nonbond update at step 342360 UPDECI: Nonbond update at step 342380 DYNA> 342400 684.80000 -3792.23586 2054.70929 -5846.94515 301.14366 DYNA PROP> 21.63398 -3772.35700 2114.87937 19.87886 1528.13367 DYNA INTERN> 671.97554 935.62606 0.00000 394.16324 317.42573 DYNA EXTERN> -1881.46635 -3753.44052 0.00000 -2531.22885 0.00000 DYNA PRESS> 0.00000 -1018.75578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 342400 684.80000 -3792.23586 2054.70929 -5846.94515 301.14366 DYNA PROP> 21.63398 -3775.36413 2114.87937 16.87173 1528.13367 DYNA INTERN> 671.97554 935.62606 0.00000 394.16324 317.42573 DYNA EXTERN> -1881.46635 -3753.44052 0.00000 -2531.22885 0.00000 DYNA PRESS> 0.00000 -1018.75578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342400 UPDECI: Nonbond update at step 342420 UPDECI: Nonbond update at step 342440 UPDECI: Nonbond update at step 342460 UPDECI: Nonbond update at step 342480 DYNA> 342500 685.00000 -3792.30000 2030.34591 -5822.64591 297.57290 DYNA PROP> 21.30359 -3771.80529 2089.78604 20.49471 2629.67323 DYNA INTERN> 669.67724 937.95997 0.00000 397.44215 302.36903 DYNA EXTERN> -1851.59616 -3744.14668 0.00000 -2534.35146 0.00000 DYNA PRESS> 0.00000 -1753.11549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342500 UPDECI: Nonbond update at step 342520 UPDECI: Nonbond update at step 342540 UPDECI: Nonbond update at step 342560 UPDECI: Nonbond update at step 342580 DYNA> 342600 685.20000 -3789.95770 1994.38587 -5784.34356 292.30250 DYNA PROP> 21.61026 -3771.30186 2054.07554 18.65584 1435.23238 DYNA INTERN> 706.27429 929.06340 0.00000 399.25514 307.12833 DYNA EXTERN> -1890.87732 -3712.65866 0.00000 -2522.52874 0.00000 DYNA PRESS> 0.00000 -956.82158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 342600 685.20000 -3789.95770 1994.38587 -5784.34356 292.30250 DYNA PROP> 21.61026 -3770.98649 2054.07554 18.97120 1435.23238 DYNA INTERN> 706.27429 929.06340 0.00000 399.25514 307.12833 DYNA EXTERN> -1890.87732 -3712.65866 0.00000 -2522.52874 0.00000 DYNA PRESS> 0.00000 -956.82158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342600 UPDECI: Nonbond update at step 342620 UPDECI: Nonbond update at step 342640 UPDECI: Nonbond update at step 342660 UPDECI: Nonbond update at step 342680 DYNA> 342700 685.40000 -3789.68573 2021.40078 -5811.08651 296.26187 DYNA PROP> 21.60069 -3771.76058 2081.60098 17.92514 1932.19153 DYNA INTERN> 672.17879 937.61509 0.00000 394.34449 293.64678 DYNA EXTERN> -1863.55122 -3722.22708 0.00000 -2523.09336 0.00000 DYNA PRESS> 0.00000 -1288.12769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342700 UPDECI: Nonbond update at step 342720 UPDECI: Nonbond update at step 342740 UPDECI: Nonbond update at step 342760 UPDECI: Nonbond update at step 342780 DYNA> 342800 685.60000 -3790.50227 2040.85224 -5831.35451 299.11273 DYNA PROP> 21.37297 -3770.45508 2099.38003 20.04718 2909.02481 DYNA INTERN> 695.18725 947.86829 0.00000 367.74830 282.38766 DYNA EXTERN> -1882.16383 -3727.84019 0.00000 -2514.54198 0.00000 DYNA PRESS> 0.00000 -1939.34987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 342800 685.60000 -3790.50227 2040.85224 -5831.35451 299.11273 DYNA PROP> 21.37297 -3765.64582 2099.38003 24.85645 2909.02481 DYNA INTERN> 695.18725 947.86829 0.00000 367.74830 282.38766 DYNA EXTERN> -1882.16383 -3727.84019 0.00000 -2514.54198 0.00000 DYNA PRESS> 0.00000 -1939.34987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342800 UPDECI: Nonbond update at step 342820 UPDECI: Nonbond update at step 342840 UPDECI: Nonbond update at step 342860 UPDECI: Nonbond update at step 342880 DYNA> 342900 685.80000 -3788.07900 2021.27823 -5809.35723 296.24391 DYNA PROP> 21.55849 -3769.50609 2080.81893 18.57291 1952.97361 DYNA INTERN> 677.42525 944.90221 0.00000 361.60597 299.38965 DYNA EXTERN> -1848.78931 -3742.71837 0.00000 -2501.17263 0.00000 DYNA PRESS> 0.00000 -1301.98241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 342900 UPDECI: Nonbond update at step 342920 UPDECI: Nonbond update at step 342940 UPDECI: Nonbond update at step 342960 UPDECI: Nonbond update at step 342980 DYNA> 343000 686.00000 -3790.35482 1997.06178 -5787.41660 292.69468 DYNA PROP> 21.14084 -3770.24315 2054.73803 20.11167 2206.87258 DYNA INTERN> 645.07885 970.06689 0.00000 388.41329 307.73838 DYNA EXTERN> -1885.05711 -3690.21712 0.00000 -2523.43978 0.00000 DYNA PRESS> 0.00000 -1471.24839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 686.00000 -3791.13128 2040.43449 -5831.56576 299.05150 AVER PROP> 21.47521 -3771.33214 2099.83581 19.79913 2089.96100 AVER INTERN> 675.27974 933.43387 0.00000 382.81867 303.12178 AVER EXTERN> -1868.77962 -3736.75191 0.00000 -2520.68830 0.00000 AVER PRESS> 0.00000 -1393.30733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 686.00000 1.48186 26.56434 27.25879 3.89334 FLUC PROP> 0.25694 0.83871 25.90490 1.20683 682.25409 FLUC INTERN> 18.92231 20.47775 0.00000 13.67266 12.43344 FLUC EXTERN> 17.71766 17.82756 0.00000 9.87518 0.00000 FLUC PRESS> 0.00000 454.83606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.95605446E-03 1.95605446E-03 E AT STEP 0 : -3772.3111 -3772.3111 CORR. COEFFICIENT : 0.67325430 0.67325430 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 343000 686.00000 -3790.35482 1997.06178 -5787.41660 292.69468 DYNA PROP> 21.14084 -3782.03745 2054.73803 8.31737 2206.87258 DYNA INTERN> 645.07885 970.06689 0.00000 388.41329 307.73838 DYNA EXTERN> -1885.05711 -3690.21712 0.00000 -2523.43978 0.00000 DYNA PRESS> 0.00000 -1471.24839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343000 UPDECI: Nonbond update at step 343020 UPDECI: Nonbond update at step 343040 UPDECI: Nonbond update at step 343060 UPDECI: Nonbond update at step 343080 DYNA> 343100 686.20000 -3789.00721 2028.15505 -5817.16226 297.25180 DYNA PROP> 21.19915 -3769.40900 2085.52918 19.59821 2285.56880 DYNA INTERN> 661.56443 902.64101 0.00000 403.36661 303.68600 DYNA EXTERN> -1860.56327 -3725.69386 0.00000 -2502.16319 0.00000 DYNA PRESS> 0.00000 -1523.71253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343100 UPDECI: Nonbond update at step 343120 UPDECI: Nonbond update at step 343140 UPDECI: Nonbond update at step 343160 UPDECI: Nonbond update at step 343180 DYNA> 343200 686.40000 -3788.83333 2051.49973 -5840.33306 300.67326 DYNA PROP> 21.14123 -3769.68412 2109.15044 19.14921 231.93115 DYNA INTERN> 650.94820 931.04645 0.00000 392.45346 314.69315 DYNA EXTERN> -1889.83043 -3735.30013 0.00000 -2504.34377 0.00000 DYNA PRESS> 0.00000 -154.62076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 343200 686.40000 -3788.83333 2051.49973 -5840.33306 300.67326 DYNA PROP> 21.14123 -3770.18049 2109.15044 18.65285 231.93115 DYNA INTERN> 650.94820 931.04645 0.00000 392.45346 314.69315 DYNA EXTERN> -1889.83043 -3735.30013 0.00000 -2504.34377 0.00000 DYNA PRESS> 0.00000 -154.62076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343200 UPDECI: Nonbond update at step 343220 UPDECI: Nonbond update at step 343240 UPDECI: Nonbond update at step 343260 UPDECI: Nonbond update at step 343280 DYNA> 343300 686.60000 -3788.92453 2055.16715 -5844.09168 301.21076 DYNA PROP> 21.06967 -3769.56830 2112.61074 19.35623 1918.47950 DYNA INTERN> 650.77167 968.50169 0.00000 380.69057 302.59106 DYNA EXTERN> -1910.41359 -3734.40713 0.00000 -2501.82594 0.00000 DYNA PRESS> 0.00000 -1278.98633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343300 UPDECI: Nonbond update at step 343320 UPDECI: Nonbond update at step 343340 UPDECI: Nonbond update at step 343360 UPDECI: Nonbond update at step 343380 DYNA> 343400 686.80000 -3788.08254 2001.68674 -5789.76929 293.37253 DYNA PROP> 21.10715 -3769.38941 2059.26694 18.69313 1919.07147 DYNA INTERN> 655.10590 960.62466 0.00000 391.77880 314.42074 DYNA EXTERN> -1876.33610 -3730.13324 0.00000 -2505.23004 0.00000 DYNA PRESS> 0.00000 -1279.38098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 343400 686.80000 -3788.08254 2001.68674 -5789.76929 293.37253 DYNA PROP> 21.10715 -3775.80477 2059.26694 12.27777 1919.07147 DYNA INTERN> 655.10590 960.62466 0.00000 391.77880 314.42074 DYNA EXTERN> -1876.33610 -3730.13324 0.00000 -2505.23004 0.00000 DYNA PRESS> 0.00000 -1279.38098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343400 UPDECI: Nonbond update at step 343420 UPDECI: Nonbond update at step 343440 UPDECI: Nonbond update at step 343460 UPDECI: Nonbond update at step 343480 DYNA> 343500 687.00000 -3788.04573 2033.42015 -5821.46588 298.02346 DYNA PROP> 21.28099 -3768.49060 2090.67363 19.55513 2076.10597 DYNA INTERN> 662.95817 929.20708 0.00000 360.39422 294.85587 DYNA EXTERN> -1868.62179 -3707.23452 0.00000 -2493.02491 0.00000 DYNA PRESS> 0.00000 -1384.07065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343500 UPDECI: Nonbond update at step 343520 UPDECI: Nonbond update at step 343540 UPDECI: Nonbond update at step 343560 UPDECI: Nonbond update at step 343580 DYNA> 343600 687.20000 -3787.79481 2031.54519 -5819.34000 297.74867 DYNA PROP> 21.15731 -3768.53637 2089.29927 19.25844 1925.42187 DYNA INTERN> 676.62921 898.35091 0.00000 394.96809 332.62071 DYNA EXTERN> -1913.28719 -3705.40637 0.00000 -2503.21537 0.00000 DYNA PRESS> 0.00000 -1283.61458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 343600 687.20000 -3787.79481 2031.54519 -5819.34000 297.74867 DYNA PROP> 21.15731 -3772.49868 2089.29927 15.29614 1925.42187 DYNA INTERN> 676.62921 898.35091 0.00000 394.96809 332.62071 DYNA EXTERN> -1913.28719 -3705.40637 0.00000 -2503.21537 0.00000 DYNA PRESS> 0.00000 -1283.61458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343600 UPDECI: Nonbond update at step 343620 UPDECI: Nonbond update at step 343640 UPDECI: Nonbond update at step 343660 UPDECI: Nonbond update at step 343680 DYNA> 343700 687.40000 -3786.40813 2000.88835 -5787.29647 293.25552 DYNA PROP> 21.48539 -3769.35567 2060.28228 17.05246 1344.43799 DYNA INTERN> 677.17104 929.95667 0.00000 377.45563 309.35490 DYNA EXTERN> -1838.99696 -3730.58562 0.00000 -2511.65213 0.00000 DYNA PRESS> 0.00000 -896.29199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343700 UPDECI: Nonbond update at step 343720 UPDECI: Nonbond update at step 343740 UPDECI: Nonbond update at step 343760 UPDECI: Nonbond update at step 343780 DYNA> 343800 687.60000 -3789.38857 2033.34670 -5822.73527 298.01270 DYNA PROP> 20.96999 -3769.43611 2089.84895 19.95245 1926.58743 DYNA INTERN> 646.80322 948.20091 0.00000 393.71569 319.83772 DYNA EXTERN> -1865.70800 -3749.13893 0.00000 -2516.44588 0.00000 DYNA PRESS> 0.00000 -1284.39162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 343800 687.60000 -3789.38857 2033.34670 -5822.73527 298.01270 DYNA PROP> 20.96999 -3771.93296 2089.84895 17.45561 1926.58743 DYNA INTERN> 646.80322 948.20091 0.00000 393.71569 319.83772 DYNA EXTERN> -1865.70800 -3749.13893 0.00000 -2516.44588 0.00000 DYNA PRESS> 0.00000 -1284.39162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343800 UPDECI: Nonbond update at step 343820 UPDECI: Nonbond update at step 343840 UPDECI: Nonbond update at step 343860 UPDECI: Nonbond update at step 343880 DYNA> 343900 687.80000 -3790.18796 2057.02553 -5847.21350 301.48313 DYNA PROP> 20.67763 -3768.81135 2112.17154 21.37661 3338.73317 DYNA INTERN> 673.81332 889.21807 0.00000 372.15867 301.46721 DYNA EXTERN> -1852.28385 -3711.65564 0.00000 -2519.93127 0.00000 DYNA PRESS> 0.00000 -2225.82211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 343900 UPDECI: Nonbond update at step 343920 UPDECI: Nonbond update at step 343940 UPDECI: Nonbond update at step 343960 UPDECI: Nonbond update at step 343980 DYNA> 344000 688.00000 -3787.10048 2012.80798 -5799.90846 295.00249 DYNA PROP> 21.16044 -3768.02839 2070.79501 19.07209 1021.69765 DYNA INTERN> 653.08711 909.78759 0.00000 396.41375 321.18084 DYNA EXTERN> -1844.07022 -3724.27190 0.00000 -2512.03562 0.00000 DYNA PRESS> 0.00000 -681.13177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 688.00000 -3788.32656 2035.92393 -5824.25049 298.39043 AVER PROP> 21.16479 -3769.12548 2093.51405 19.20108 2040.58838 AVER INTERN> 658.93887 930.53677 0.00000 386.96199 309.69225 AVER EXTERN> -1874.10806 -3728.81172 0.00000 -2507.46060 0.00000 AVER PRESS> 0.00000 -1360.39225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 688.00000 1.14553 24.93042 25.57811 3.65387 FLUC PROP> 0.21652 0.53572 24.37677 1.10091 800.34667 FLUC INTERN> 18.63589 22.25924 0.00000 13.85990 13.03155 FLUC EXTERN> 20.89703 19.22035 0.00000 8.27364 0.00000 FLUC PRESS> 0.00000 533.56444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.18772079E-03 1.18772079E-03 E AT STEP 0 : -3769.7199 -3769.7199 CORR. COEFFICIENT : 0.64000870 0.64000870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 344000 688.00000 -3787.10048 2012.80798 -5799.90846 295.00249 DYNA PROP> 21.16044 -3761.98224 2070.79501 25.11824 1021.69765 DYNA INTERN> 653.08711 909.78759 0.00000 396.41375 321.18084 DYNA EXTERN> -1844.07022 -3724.27190 0.00000 -2512.03562 0.00000 DYNA PRESS> 0.00000 -681.13177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344000 UPDECI: Nonbond update at step 344020 UPDECI: Nonbond update at step 344040 UPDECI: Nonbond update at step 344060 UPDECI: Nonbond update at step 344080 DYNA> 344100 688.20000 -3786.67553 2035.65397 -5822.32950 298.35086 DYNA PROP> 21.79580 -3769.31074 2095.47113 17.36478 2591.09264 DYNA INTERN> 707.06535 908.22797 0.00000 369.45436 319.83698 DYNA EXTERN> -1881.22879 -3720.77139 0.00000 -2524.91397 0.00000 DYNA PRESS> 0.00000 -1727.39509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344100 UPDECI: Nonbond update at step 344120 UPDECI: Nonbond update at step 344140 UPDECI: Nonbond update at step 344160 UPDECI: Nonbond update at step 344180 DYNA> 344200 688.40000 -3789.31536 2065.55255 -5854.86791 302.73288 DYNA PROP> 21.10414 -3768.97202 2123.09035 20.34334 1294.58901 DYNA INTERN> 661.19926 920.70025 0.00000 373.43154 304.10133 DYNA EXTERN> -1861.09270 -3747.53567 0.00000 -2505.67192 0.00000 DYNA PRESS> 0.00000 -863.05934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 344200 688.40000 -3789.31536 2065.55255 -5854.86791 302.73288 DYNA PROP> 21.10414 -3775.77309 2123.09035 13.54227 1294.58901 DYNA INTERN> 661.19926 920.70025 0.00000 373.43154 304.10133 DYNA EXTERN> -1861.09270 -3747.53567 0.00000 -2505.67192 0.00000 DYNA PRESS> 0.00000 -863.05934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344200 UPDECI: Nonbond update at step 344220 UPDECI: Nonbond update at step 344240 UPDECI: Nonbond update at step 344260 UPDECI: Nonbond update at step 344280 DYNA> 344300 688.60000 -3787.36685 2021.61557 -5808.98241 296.29335 DYNA PROP> 21.30114 -3768.23932 2080.34933 19.12753 1547.31188 DYNA INTERN> 644.96175 934.17080 0.00000 386.20417 312.02629 DYNA EXTERN> -1873.58712 -3697.37823 0.00000 -2515.38006 0.00000 DYNA PRESS> 0.00000 -1031.54125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344300 UPDECI: Nonbond update at step 344320 UPDECI: Nonbond update at step 344340 UPDECI: Nonbond update at step 344360 UPDECI: Nonbond update at step 344380 DYNA> 344400 688.80000 -3790.10225 2056.49974 -5846.60198 301.40607 DYNA PROP> 20.99821 -3768.34778 2113.55500 21.75446 2649.27214 DYNA INTERN> 672.36943 898.11213 0.00000 380.82575 311.60809 DYNA EXTERN> -1858.49653 -3733.14233 0.00000 -2517.87853 0.00000 DYNA PRESS> 0.00000 -1766.18143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 344400 688.80000 -3790.10225 2056.49974 -5846.60198 301.40607 DYNA PROP> 20.99821 -3770.20480 2113.55500 19.89745 2649.27214 DYNA INTERN> 672.36943 898.11213 0.00000 380.82575 311.60809 DYNA EXTERN> -1858.49653 -3733.14233 0.00000 -2517.87853 0.00000 DYNA PRESS> 0.00000 -1766.18143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344400 UPDECI: Nonbond update at step 344420 UPDECI: Nonbond update at step 344440 UPDECI: Nonbond update at step 344460 UPDECI: Nonbond update at step 344480 DYNA> 344500 689.00000 -3789.40166 2019.64224 -5809.04390 296.00414 DYNA PROP> 21.12284 -3768.38963 2077.47379 21.01203 2358.30975 DYNA INTERN> 665.24561 955.52860 0.00000 396.20051 303.70216 DYNA EXTERN> -1861.40471 -3751.62044 0.00000 -2516.69563 0.00000 DYNA PRESS> 0.00000 -1572.20650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344500 UPDECI: Nonbond update at step 344520 UPDECI: Nonbond update at step 344540 UPDECI: Nonbond update at step 344560 UPDECI: Nonbond update at step 344580 DYNA> 344600 689.20000 -3788.37438 2025.52834 -5813.90272 296.86682 DYNA PROP> 21.09579 -3767.80542 2083.10994 20.56896 1782.81894 DYNA INTERN> 661.05418 948.84122 0.00000 420.73459 288.85016 DYNA EXTERN> -1873.97150 -3751.67519 0.00000 -2507.73617 0.00000 DYNA PRESS> 0.00000 -1188.54596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 344600 689.20000 -3788.37438 2025.52834 -5813.90272 296.86682 DYNA PROP> 21.09579 -3774.70175 2083.10994 13.67263 1782.81894 DYNA INTERN> 661.05418 948.84122 0.00000 420.73459 288.85016 DYNA EXTERN> -1873.97150 -3751.67519 0.00000 -2507.73617 0.00000 DYNA PRESS> 0.00000 -1188.54596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344600 UPDECI: Nonbond update at step 344620 UPDECI: Nonbond update at step 344640 UPDECI: Nonbond update at step 344660 UPDECI: Nonbond update at step 344680 DYNA> 344700 689.40000 -3786.73748 2056.47612 -5843.21360 301.40261 DYNA PROP> 21.40916 -3767.38622 2115.63142 19.35126 1922.70258 DYNA INTERN> 678.79562 949.01128 0.00000 361.50572 299.74532 DYNA EXTERN> -1871.22246 -3765.11755 0.00000 -2495.93153 0.00000 DYNA PRESS> 0.00000 -1281.80172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344700 UPDECI: Nonbond update at step 344720 UPDECI: Nonbond update at step 344740 UPDECI: Nonbond update at step 344760 UPDECI: Nonbond update at step 344780 DYNA> 344800 689.60000 -3787.86396 2009.26521 -5797.12917 294.48325 DYNA PROP> 21.16574 -3768.09486 2067.96328 19.76911 1401.75210 DYNA INTERN> 661.14927 960.84423 0.00000 380.02647 306.43592 DYNA EXTERN> -1852.58917 -3744.11070 0.00000 -2508.88520 0.00000 DYNA PRESS> 0.00000 -934.50140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 344800 689.60000 -3787.86396 2009.26521 -5797.12917 294.48325 DYNA PROP> 21.16574 -3773.36764 2067.96328 14.49632 1401.75210 DYNA INTERN> 661.14927 960.84423 0.00000 380.02647 306.43592 DYNA EXTERN> -1852.58917 -3744.11070 0.00000 -2508.88520 0.00000 DYNA PRESS> 0.00000 -934.50140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344800 UPDECI: Nonbond update at step 344820 UPDECI: Nonbond update at step 344840 UPDECI: Nonbond update at step 344860 UPDECI: Nonbond update at step 344880 DYNA> 344900 689.80000 -3787.89309 2050.22941 -5838.12249 300.48707 DYNA PROP> 21.42549 -3768.26719 2109.67040 19.62589 2340.40806 DYNA INTERN> 661.58978 929.79580 0.00000 379.73194 292.28131 DYNA EXTERN> -1861.67369 -3715.00584 0.00000 -2524.84179 0.00000 DYNA PRESS> 0.00000 -1560.27204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 344900 UPDECI: Nonbond update at step 344920 UPDECI: Nonbond update at step 344940 UPDECI: Nonbond update at step 344960 UPDECI: Nonbond update at step 344980 DYNA> 345000 690.00000 -3789.01043 2045.12589 -5834.13632 299.73909 DYNA PROP> 21.22830 -3767.82908 2103.46848 21.18135 771.34995 DYNA INTERN> 666.15520 921.67506 0.00000 397.34097 288.51458 DYNA EXTERN> -1848.29848 -3728.22130 0.00000 -2531.30235 0.00000 DYNA PRESS> 0.00000 -514.23330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 690.00000 -3787.79564 2033.96318 -5821.75882 298.10305 AVER PROP> 21.33597 -3768.20940 2092.73150 19.58624 2088.88324 AVER INTERN> 667.42786 937.05785 0.00000 383.03622 306.93268 AVER EXTERN> -1869.20364 -3733.70614 0.00000 -2513.30365 0.00000 AVER PRESS> 0.00000 -1392.58883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 690.00000 1.25069 25.58296 26.35946 3.74951 FLUC PROP> 0.24660 0.49802 24.82741 1.28184 737.89112 FLUC INTERN> 19.18647 22.62764 0.00000 13.66415 13.61689 FLUC EXTERN> 15.88125 18.98593 0.00000 8.89200 0.00000 FLUC PRESS> 0.00000 491.92741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03703575E-03 1.03703575E-03 E AT STEP 0 : -3768.7284 -3768.7284 CORR. COEFFICIENT : 0.60111226 0.60111226 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 345000 690.00000 -3789.01043 2045.12589 -5834.13632 299.73909 DYNA PROP> 21.22830 -3774.93896 2103.46848 14.07148 771.34995 DYNA INTERN> 666.15520 921.67506 0.00000 397.34097 288.51458 DYNA EXTERN> -1848.29848 -3728.22130 0.00000 -2531.30235 0.00000 DYNA PRESS> 0.00000 -514.23330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345000 UPDECI: Nonbond update at step 345020 UPDECI: Nonbond update at step 345040 UPDECI: Nonbond update at step 345060 UPDECI: Nonbond update at step 345080 DYNA> 345100 690.20000 -3790.32281 2056.41477 -5846.73758 301.39362 DYNA PROP> 21.28834 -3768.69262 2114.30724 21.63019 2856.98199 DYNA INTERN> 668.90298 904.68814 0.00000 388.72790 303.25758 DYNA EXTERN> -1826.34306 -3736.60243 0.00000 -2549.36869 0.00000 DYNA PRESS> 0.00000 -1904.65466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345100 UPDECI: Nonbond update at step 345120 UPDECI: Nonbond update at step 345140 UPDECI: Nonbond update at step 345160 UPDECI: Nonbond update at step 345180 DYNA> 345200 690.40000 -3787.73603 2003.90144 -5791.63747 293.69712 DYNA PROP> 21.60068 -3767.87404 2063.74797 19.86199 2373.68350 DYNA INTERN> 688.60910 931.28772 0.00000 393.17292 299.16704 DYNA EXTERN> -1844.77283 -3726.78442 0.00000 -2532.31700 0.00000 DYNA PRESS> 0.00000 -1582.45567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 345200 690.40000 -3787.73603 2003.90144 -5791.63747 293.69712 DYNA PROP> 21.60068 -3769.92941 2063.74797 17.80663 2373.68350 DYNA INTERN> 688.60910 931.28772 0.00000 393.17292 299.16704 DYNA EXTERN> -1844.77283 -3726.78442 0.00000 -2532.31700 0.00000 DYNA PRESS> 0.00000 -1582.45567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345200 UPDECI: Nonbond update at step 345220 UPDECI: Nonbond update at step 345240 UPDECI: Nonbond update at step 345260 UPDECI: Nonbond update at step 345280 DYNA> 345300 690.60000 -3785.53198 1991.86923 -5777.40122 291.93365 DYNA PROP> 22.04850 -3768.21892 2054.22406 17.31306 1701.40138 DYNA INTERN> 678.58748 976.22442 0.00000 390.30066 303.16896 DYNA EXTERN> -1845.98931 -3764.30053 0.00000 -2515.39289 0.00000 DYNA PRESS> 0.00000 -1134.26758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345300 UPDECI: Nonbond update at step 345320 UPDECI: Nonbond update at step 345340 UPDECI: Nonbond update at step 345360 UPDECI: Nonbond update at step 345380 DYNA> 345400 690.80000 -3786.54036 2000.01622 -5786.55658 293.12770 DYNA PROP> 21.98407 -3768.22738 2061.01479 18.31298 569.26628 DYNA INTERN> 676.73248 939.44311 0.00000 410.81249 304.95001 DYNA EXTERN> -1852.16244 -3737.47012 0.00000 -2528.86212 0.00000 DYNA PRESS> 0.00000 -379.51086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 345400 690.80000 -3786.54036 2000.01622 -5786.55658 293.12770 DYNA PROP> 21.98407 -3764.67817 2061.01479 21.86219 569.26628 DYNA INTERN> 676.73248 939.44311 0.00000 410.81249 304.95001 DYNA EXTERN> -1852.16244 -3737.47012 0.00000 -2528.86212 0.00000 DYNA PRESS> 0.00000 -379.51086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345400 UPDECI: Nonbond update at step 345420 UPDECI: Nonbond update at step 345440 UPDECI: Nonbond update at step 345460 UPDECI: Nonbond update at step 345480 DYNA> 345500 691.00000 -3786.97156 2007.67912 -5794.65068 294.25079 DYNA PROP> 21.79722 -3767.53391 2068.26920 19.43765 2409.28844 DYNA INTERN> 684.84690 921.61792 0.00000 401.12064 318.45966 DYNA EXTERN> -1896.36192 -3694.82162 0.00000 -2529.51225 0.00000 DYNA PRESS> 0.00000 -1606.19229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345500 UPDECI: Nonbond update at step 345520 UPDECI: Nonbond update at step 345540 UPDECI: Nonbond update at step 345560 UPDECI: Nonbond update at step 345580 DYNA> 345600 691.20000 -3787.70382 2002.09292 -5789.79673 293.43206 DYNA PROP> 21.37026 -3766.86383 2061.57482 20.83998 3246.64646 DYNA INTERN> 697.79815 935.19141 0.00000 383.16156 307.93068 DYNA EXTERN> -1845.74766 -3735.95141 0.00000 -2532.17946 0.00000 DYNA PRESS> 0.00000 -2164.43097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 345600 691.20000 -3787.70382 2002.09292 -5789.79673 293.43206 DYNA PROP> 21.37026 -3766.92881 2061.57482 20.77501 3246.64646 DYNA INTERN> 697.79815 935.19141 0.00000 383.16156 307.93068 DYNA EXTERN> -1845.74766 -3735.95141 0.00000 -2532.17946 0.00000 DYNA PRESS> 0.00000 -2164.43097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345600 UPDECI: Nonbond update at step 345620 UPDECI: Nonbond update at step 345640 UPDECI: Nonbond update at step 345660 UPDECI: Nonbond update at step 345680 DYNA> 345700 691.40000 -3785.36346 1997.01709 -5782.38055 292.68814 DYNA PROP> 21.98442 -3767.77723 2059.07417 17.58622 780.44758 DYNA INTERN> 688.40221 937.12407 0.00000 392.39791 318.96097 DYNA EXTERN> -1864.56309 -3727.39249 0.00000 -2527.31014 0.00000 DYNA PRESS> 0.00000 -520.29838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345700 UPDECI: Nonbond update at step 345720 UPDECI: Nonbond update at step 345740 UPDECI: Nonbond update at step 345760 UPDECI: Nonbond update at step 345780 DYNA> 345800 691.60000 -3789.20190 2047.34877 -5836.55067 300.06488 DYNA PROP> 21.26807 -3767.67668 2105.99477 21.52522 2137.54817 DYNA INTERN> 653.88524 934.95517 0.00000 384.80310 304.93636 DYNA EXTERN> -1879.53335 -3723.80496 0.00000 -2511.79223 0.00000 DYNA PRESS> 0.00000 -1425.03211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 345800 691.60000 -3789.20190 2047.34877 -5836.55067 300.06488 DYNA PROP> 21.26807 -3763.23949 2105.99477 25.96240 2137.54817 DYNA INTERN> 653.88524 934.95517 0.00000 384.80310 304.93636 DYNA EXTERN> -1879.53335 -3723.80496 0.00000 -2511.79223 0.00000 DYNA PRESS> 0.00000 -1425.03211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345800 UPDECI: Nonbond update at step 345820 UPDECI: Nonbond update at step 345840 UPDECI: Nonbond update at step 345860 UPDECI: Nonbond update at step 345880 DYNA> 345900 691.80000 -3787.19999 2018.13809 -5805.33809 295.78369 DYNA PROP> 21.69390 -3767.75593 2078.33560 19.44407 2011.39401 DYNA INTERN> 704.19239 916.58713 0.00000 392.33067 294.13941 DYNA EXTERN> -1845.60342 -3755.71699 0.00000 -2511.26728 0.00000 DYNA PRESS> 0.00000 -1340.92934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 345900 UPDECI: Nonbond update at step 345920 UPDECI: Nonbond update at step 345940 UPDECI: Nonbond update at step 345960 UPDECI: Nonbond update at step 345980 DYNA> 346000 692.00000 -3788.74274 2072.29314 -5861.03588 303.72079 DYNA PROP> 21.24295 -3767.99758 2131.10830 20.74516 795.17172 DYNA INTERN> 642.89010 953.15185 0.00000 393.53498 287.32060 DYNA EXTERN> -1884.62098 -3713.33834 0.00000 -2539.97408 0.00000 DYNA PRESS> 0.00000 -530.11448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 692.00000 -3787.70434 2032.01004 -5819.71438 297.81679 AVER PROP> 21.53387 -3767.78090 2091.77791 19.92344 2067.43139 AVER INTERN> 675.16015 930.19925 0.00000 389.06809 302.69592 AVER EXTERN> -1855.56352 -3733.42700 0.00000 -2527.84727 0.00000 AVER PRESS> 0.00000 -1378.28759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 692.00000 1.26091 24.41681 25.15395 3.57859 FLUC PROP> 0.23531 0.50612 23.69041 1.28846 754.30202 FLUC INTERN> 17.76707 18.90725 0.00000 12.31737 12.02480 FLUC EXTERN> 15.65181 18.95363 0.00000 11.96811 0.00000 FLUC PRESS> 0.00000 502.86801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.42621104E-04 7.42621104E-04 E AT STEP 0 : -3768.1526 -3768.1526 CORR. COEFFICIENT : 0.42357147 0.42357147 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 346000 692.00000 -3788.74274 2072.29314 -5861.03588 303.72079 DYNA PROP> 21.24295 -3771.32336 2131.10830 17.41938 795.17172 DYNA INTERN> 642.89010 953.15185 0.00000 393.53498 287.32060 DYNA EXTERN> -1884.62098 -3713.33834 0.00000 -2539.97408 0.00000 DYNA PRESS> 0.00000 -530.11448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346000 UPDECI: Nonbond update at step 346020 UPDECI: Nonbond update at step 346040 UPDECI: Nonbond update at step 346060 UPDECI: Nonbond update at step 346080 DYNA> 346100 692.20000 -3786.79052 1998.43891 -5785.22943 292.89652 DYNA PROP> 21.66503 -3768.24882 2059.21194 18.54171 1772.07739 DYNA INTERN> 692.67025 921.69529 0.00000 387.90978 298.46459 DYNA EXTERN> -1823.38256 -3734.55382 0.00000 -2528.03296 0.00000 DYNA PRESS> 0.00000 -1181.38493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346100 UPDECI: Nonbond update at step 346120 UPDECI: Nonbond update at step 346140 UPDECI: Nonbond update at step 346160 UPDECI: Nonbond update at step 346180 DYNA> 346200 692.40000 -3789.06236 2091.62288 -5880.68524 306.55381 DYNA PROP> 21.41157 -3768.58816 2151.24987 20.47420 1789.81729 DYNA INTERN> 670.45518 919.76702 0.00000 382.36262 281.40778 DYNA EXTERN> -1839.44211 -3753.55555 0.00000 -2541.68018 0.00000 DYNA PRESS> 0.00000 -1193.21152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 346200 692.40000 -3789.06236 2091.62288 -5880.68524 306.55381 DYNA PROP> 21.41157 -3768.97176 2151.24987 20.09060 1789.81729 DYNA INTERN> 670.45518 919.76702 0.00000 382.36262 281.40778 DYNA EXTERN> -1839.44211 -3753.55555 0.00000 -2541.68018 0.00000 DYNA PRESS> 0.00000 -1193.21152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346200 UPDECI: Nonbond update at step 346220 UPDECI: Nonbond update at step 346240 UPDECI: Nonbond update at step 346260 UPDECI: Nonbond update at step 346280 DYNA> 346300 692.60000 -3787.04844 2039.18304 -5826.23149 298.86809 DYNA PROP> 21.79905 -3768.58684 2100.87577 18.46161 1368.19268 DYNA INTERN> 679.56347 945.30965 0.00000 373.68367 311.31718 DYNA EXTERN> -1842.87990 -3751.35809 0.00000 -2541.86746 0.00000 DYNA PRESS> 0.00000 -912.12846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346300 UPDECI: Nonbond update at step 346320 UPDECI: Nonbond update at step 346340 UPDECI: Nonbond update at step 346360 UPDECI: Nonbond update at step 346380 DYNA> 346400 692.80000 -3787.56066 2050.57554 -5838.13620 300.53780 DYNA PROP> 21.70179 -3768.39570 2111.54774 19.16496 1139.95880 DYNA INTERN> 663.85580 925.15930 0.00000 380.28812 285.73981 DYNA EXTERN> -1833.21700 -3714.94049 0.00000 -2545.02174 0.00000 DYNA PRESS> 0.00000 -759.97253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 346400 692.80000 -3787.56066 2050.57554 -5838.13620 300.53780 DYNA PROP> 21.70179 -3768.94579 2111.54774 18.61487 1139.95880 DYNA INTERN> 663.85580 925.15930 0.00000 380.28812 285.73981 DYNA EXTERN> -1833.21700 -3714.94049 0.00000 -2545.02174 0.00000 DYNA PRESS> 0.00000 -759.97253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346400 UPDECI: Nonbond update at step 346420 UPDECI: Nonbond update at step 346440 UPDECI: Nonbond update at step 346460 UPDECI: Nonbond update at step 346480 DYNA> 346500 693.00000 -3789.36776 2070.29711 -5859.66487 303.42825 DYNA PROP> 21.58528 -3768.89934 2131.30922 20.46842 2545.45364 DYNA INTERN> 684.14340 920.00220 0.00000 363.54201 299.76797 DYNA EXTERN> -1836.49765 -3733.17535 0.00000 -2557.44746 0.00000 DYNA PRESS> 0.00000 -1696.96909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346500 UPDECI: Nonbond update at step 346520 UPDECI: Nonbond update at step 346540 UPDECI: Nonbond update at step 346560 UPDECI: Nonbond update at step 346580 DYNA> 346600 693.20000 -3789.36523 2011.96926 -5801.33448 294.87956 DYNA PROP> 21.71870 -3769.19809 2072.90653 20.16714 2404.67963 DYNA INTERN> 687.28402 942.42126 0.00000 383.23879 293.67724 DYNA EXTERN> -1839.20986 -3721.86486 0.00000 -2546.88109 0.00000 DYNA PRESS> 0.00000 -1603.11975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 346600 693.20000 -3789.36523 2011.96926 -5801.33448 294.87956 DYNA PROP> 21.71870 -3772.28036 2072.90653 17.08487 2404.67963 DYNA INTERN> 687.28402 942.42126 0.00000 383.23879 293.67724 DYNA EXTERN> -1839.20986 -3721.86486 0.00000 -2546.88109 0.00000 DYNA PRESS> 0.00000 -1603.11975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346600 UPDECI: Nonbond update at step 346620 UPDECI: Nonbond update at step 346640 UPDECI: Nonbond update at step 346660 UPDECI: Nonbond update at step 346680 DYNA> 346700 693.40000 -3789.36806 2035.73838 -5825.10645 298.36323 DYNA PROP> 21.62165 -3769.37687 2096.40065 19.99119 3431.21710 DYNA INTERN> 713.25795 905.49889 0.00000 382.87134 294.02822 DYNA EXTERN> -1827.06611 -3732.44526 0.00000 -2561.25148 0.00000 DYNA PRESS> 0.00000 -2287.47806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346700 UPDECI: Nonbond update at step 346720 UPDECI: Nonbond update at step 346740 UPDECI: Nonbond update at step 346760 UPDECI: Nonbond update at step 346780 DYNA> 346800 693.60000 -3788.25573 2017.88145 -5806.13718 295.74607 DYNA PROP> 21.73071 -3769.57939 2078.48351 18.67634 1518.22052 DYNA INTERN> 685.74874 937.46088 0.00000 380.36157 288.51461 DYNA EXTERN> -1837.65571 -3708.43135 0.00000 -2552.13591 0.00000 DYNA PRESS> 0.00000 -1012.14701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 346800 693.60000 -3788.25573 2017.88145 -5806.13718 295.74607 DYNA PROP> 21.73071 -3766.93965 2078.48351 21.31607 1518.22052 DYNA INTERN> 685.74874 937.46088 0.00000 380.36157 288.51461 DYNA EXTERN> -1837.65571 -3708.43135 0.00000 -2552.13591 0.00000 DYNA PRESS> 0.00000 -1012.14701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346800 UPDECI: Nonbond update at step 346820 UPDECI: Nonbond update at step 346840 UPDECI: Nonbond update at step 346860 UPDECI: Nonbond update at step 346880 DYNA> 346900 693.80000 -3787.63407 2033.60036 -5821.23443 298.04988 DYNA PROP> 21.66882 -3768.92241 2094.42579 18.71166 827.23092 DYNA INTERN> 658.65228 931.77823 0.00000 386.88216 323.70414 DYNA EXTERN> -1832.94051 -3757.53665 0.00000 -2531.77409 0.00000 DYNA PRESS> 0.00000 -551.48728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 346900 UPDECI: Nonbond update at step 346920 UPDECI: Nonbond update at step 346940 UPDECI: Nonbond update at step 346960 UPDECI: Nonbond update at step 346980 DYNA> 347000 694.00000 -3788.21560 2035.03359 -5823.24919 298.25994 DYNA PROP> 21.64211 -3768.53097 2095.14536 19.68463 2552.45251 DYNA INTERN> 689.43084 923.67458 0.00000 389.06744 296.26143 DYNA EXTERN> -1850.53432 -3741.66307 0.00000 -2529.48609 0.00000 DYNA PRESS> 0.00000 -1701.63500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 694.00000 -3788.81291 2038.71423 -5827.52714 298.79938 AVER PROP> 21.57445 -3768.76818 2098.84676 20.04473 2163.10735 AVER INTERN> 674.86869 925.35810 0.00000 382.97494 302.91459 AVER EXTERN> -1833.71992 -3735.39287 0.00000 -2544.53067 0.00000 AVER PRESS> 0.00000 -1442.07157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 694.00000 1.20402 24.55021 25.24806 3.59814 FLUC PROP> 0.21500 0.51757 23.93677 1.16808 826.04067 FLUC INTERN> 18.27627 20.53097 0.00000 14.15459 12.20098 FLUC EXTERN> 17.45527 21.24084 0.00000 9.31100 0.00000 FLUC PRESS> 0.00000 550.69378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.22789470E-03 -1.22789470E-03 E AT STEP 0 : -3768.1536 -3768.1536 CORR. COEFFICIENT : -0.68485887 -0.68485887 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 347000 694.00000 -3788.21560 2035.03359 -5823.24919 298.25994 DYNA PROP> 21.64211 -3766.87231 2095.14536 21.34329 2552.45251 DYNA INTERN> 689.43084 923.67458 0.00000 389.06744 296.26143 DYNA EXTERN> -1850.53432 -3741.66307 0.00000 -2529.48609 0.00000 DYNA PRESS> 0.00000 -1701.63500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347000 UPDECI: Nonbond update at step 347020 UPDECI: Nonbond update at step 347040 UPDECI: Nonbond update at step 347060 UPDECI: Nonbond update at step 347080 DYNA> 347100 694.20000 -3788.69306 2055.21510 -5843.90816 301.21779 DYNA PROP> 21.43305 -3767.93948 2114.34855 20.75358 1759.76356 DYNA INTERN> 657.93142 907.75518 0.00000 400.43654 300.43294 DYNA EXTERN> -1822.25501 -3753.71944 0.00000 -2534.48979 0.00000 DYNA PRESS> 0.00000 -1173.17570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347100 UPDECI: Nonbond update at step 347120 UPDECI: Nonbond update at step 347140 UPDECI: Nonbond update at step 347160 UPDECI: Nonbond update at step 347180 DYNA> 347200 694.40000 -3788.70126 2056.81234 -5845.51360 301.45189 DYNA PROP> 21.33413 -3767.88025 2115.87932 20.82100 2431.52391 DYNA INTERN> 677.80636 909.91684 0.00000 396.10368 300.03292 DYNA EXTERN> -1838.98342 -3762.36076 0.00000 -2528.02922 0.00000 DYNA PRESS> 0.00000 -1621.01594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 347200 694.40000 -3788.70126 2056.81234 -5845.51360 301.45189 DYNA PROP> 21.33413 -3772.22016 2115.87932 16.48110 2431.52391 DYNA INTERN> 677.80636 909.91684 0.00000 396.10368 300.03292 DYNA EXTERN> -1838.98342 -3762.36076 0.00000 -2528.02922 0.00000 DYNA PRESS> 0.00000 -1621.01594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347200 UPDECI: Nonbond update at step 347220 UPDECI: Nonbond update at step 347240 UPDECI: Nonbond update at step 347260 UPDECI: Nonbond update at step 347280 DYNA> 347300 694.60000 -3788.99800 2052.19686 -5841.19486 300.77543 DYNA PROP> 21.41105 -3768.38740 2111.74269 20.61060 2089.21013 DYNA INTERN> 656.43306 953.67680 0.00000 362.40374 301.82593 DYNA EXTERN> -1832.79346 -3742.89680 0.00000 -2539.84413 0.00000 DYNA PRESS> 0.00000 -1392.80675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347300 UPDECI: Nonbond update at step 347320 UPDECI: Nonbond update at step 347340 UPDECI: Nonbond update at step 347360 UPDECI: Nonbond update at step 347380 DYNA> 347400 694.80000 -3788.90225 2101.44911 -5890.35136 307.99397 DYNA PROP> 21.28068 -3767.35820 2159.65646 21.54405 1050.73731 DYNA INTERN> 651.27413 923.96122 0.00000 359.73599 298.15081 DYNA EXTERN> -1833.04529 -3758.13637 0.00000 -2532.29184 0.00000 DYNA PRESS> 0.00000 -700.49154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 347400 694.80000 -3788.90225 2101.44911 -5890.35136 307.99397 DYNA PROP> 21.28068 -3769.75049 2159.65646 19.15176 1050.73731 DYNA INTERN> 651.27413 923.96122 0.00000 359.73599 298.15081 DYNA EXTERN> -1833.04529 -3758.13637 0.00000 -2532.29184 0.00000 DYNA PRESS> 0.00000 -700.49154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347400 UPDECI: Nonbond update at step 347420 UPDECI: Nonbond update at step 347440 UPDECI: Nonbond update at step 347460 UPDECI: Nonbond update at step 347480 DYNA> 347500 695.00000 -3785.14377 2036.40263 -5821.54639 298.46058 DYNA PROP> 21.77846 -3767.54820 2098.04221 17.59557 2419.35774 DYNA INTERN> 667.27261 967.74116 0.00000 366.75445 300.13139 DYNA EXTERN> -1825.60377 -3766.32064 0.00000 -2531.52160 0.00000 DYNA PRESS> 0.00000 -1612.90516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347500 UPDECI: Nonbond update at step 347520 UPDECI: Nonbond update at step 347540 UPDECI: Nonbond update at step 347560 UPDECI: Nonbond update at step 347580 DYNA> 347600 695.20000 -3788.08407 2025.27141 -5813.35548 296.82916 DYNA PROP> 21.32075 -3767.01297 2083.81979 21.07110 3122.37721 DYNA INTERN> 679.29884 942.48548 0.00000 379.25039 283.55115 DYNA EXTERN> -1846.98593 -3721.93757 0.00000 -2529.01782 0.00000 DYNA PRESS> 0.00000 -2081.58480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 347600 695.20000 -3788.08407 2025.27141 -5813.35548 296.82916 DYNA PROP> 21.32075 -3767.52997 2083.81979 20.55410 3122.37721 DYNA INTERN> 679.29884 942.48548 0.00000 379.25039 283.55115 DYNA EXTERN> -1846.98593 -3721.93757 0.00000 -2529.01782 0.00000 DYNA PRESS> 0.00000 -2081.58480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347600 UPDECI: Nonbond update at step 347620 UPDECI: Nonbond update at step 347640 UPDECI: Nonbond update at step 347660 UPDECI: Nonbond update at step 347680 DYNA> 347700 695.40000 -3787.14333 2079.30476 -5866.44810 304.74844 DYNA PROP> 21.21601 -3766.41758 2137.87189 20.72575 1051.48672 DYNA INTERN> 655.90764 933.49233 0.00000 360.70850 308.04150 DYNA EXTERN> -1878.52399 -3734.14606 0.00000 -2511.92802 0.00000 DYNA PRESS> 0.00000 -700.99115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347700 UPDECI: Nonbond update at step 347720 UPDECI: Nonbond update at step 347740 UPDECI: Nonbond update at step 347760 UPDECI: Nonbond update at step 347780 DYNA> 347800 695.60000 -3786.17062 2047.01527 -5833.18589 300.01600 DYNA PROP> 21.29796 -3766.70697 2106.32295 19.46365 2893.97899 DYNA INTERN> 667.08724 988.47462 0.00000 374.92472 307.40216 DYNA EXTERN> -1939.81175 -3718.65998 0.00000 -2512.60290 0.00000 DYNA PRESS> 0.00000 -1929.31933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 347800 695.60000 -3786.17062 2047.01527 -5833.18589 300.01600 DYNA PROP> 21.29796 -3760.71156 2106.32295 25.45906 2893.97899 DYNA INTERN> 667.08724 988.47462 0.00000 374.92472 307.40216 DYNA EXTERN> -1939.81175 -3718.65998 0.00000 -2512.60290 0.00000 DYNA PRESS> 0.00000 -1929.31933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347800 UPDECI: Nonbond update at step 347820 UPDECI: Nonbond update at step 347840 UPDECI: Nonbond update at step 347860 UPDECI: Nonbond update at step 347880 DYNA> 347900 695.80000 -3786.50788 2055.21482 -5841.72270 301.21775 DYNA PROP> 21.07365 -3766.06671 2113.05678 20.44117 760.38488 DYNA INTERN> 633.51052 953.09003 0.00000 395.31018 308.38636 DYNA EXTERN> -1874.74588 -3758.90299 0.00000 -2498.37091 0.00000 DYNA PRESS> 0.00000 -506.92325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 347900 UPDECI: Nonbond update at step 347920 UPDECI: Nonbond update at step 347940 UPDECI: Nonbond update at step 347960 UPDECI: Nonbond update at step 347980 DYNA> 348000 696.00000 -3788.60725 2074.43690 -5863.04416 304.03499 DYNA PROP> 20.69187 -3766.19021 2130.57470 22.41705 1026.73428 DYNA INTERN> 639.73755 967.92750 0.00000 371.66397 314.62776 DYNA EXTERN> -1860.74168 -3787.03930 0.00000 -2509.21996 0.00000 DYNA PRESS> 0.00000 -684.48952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 696.00000 -3787.09642 2044.29985 -5831.39626 299.61802 AVER PROP> 21.40199 -3767.25009 2103.83243 19.84633 2100.67730 AVER INTERN> 666.55773 943.98016 0.00000 381.31796 303.80851 AVER EXTERN> -1858.67724 -3745.15570 0.00000 -2523.22768 0.00000 AVER PRESS> 0.00000 -1400.45154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 696.00000 1.38940 23.59285 24.32343 3.45783 FLUC PROP> 0.23482 0.70955 22.88483 1.23306 730.15861 FLUC INTERN> 17.71979 21.90671 0.00000 12.91402 11.77832 FLUC EXTERN> 27.61899 17.93891 0.00000 11.61857 0.00000 FLUC PRESS> 0.00000 486.77241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21881660E-03 2.21881660E-03 E AT STEP 0 : -3768.3606 -3768.3606 CORR. COEFFICIENT : 0.90270251 0.90270251 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 348000 696.00000 -3788.60725 2074.43690 -5863.04416 304.03499 DYNA PROP> 20.69187 -3766.55208 2130.57470 22.05517 1026.73428 DYNA INTERN> 639.73755 967.92750 0.00000 371.66397 314.62776 DYNA EXTERN> -1860.74168 -3787.03930 0.00000 -2509.21996 0.00000 DYNA PRESS> 0.00000 -684.48952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348000 UPDECI: Nonbond update at step 348020 UPDECI: Nonbond update at step 348040 UPDECI: Nonbond update at step 348060 UPDECI: Nonbond update at step 348080 DYNA> 348100 696.20000 -3785.59424 2071.58245 -5857.17669 303.61663 DYNA PROP> 21.38406 -3766.37099 2130.85174 19.22325 2455.99172 DYNA INTERN> 688.46211 937.82071 0.00000 376.79200 304.51347 DYNA EXTERN> -1876.41094 -3766.78362 0.00000 -2521.57041 0.00000 DYNA PRESS> 0.00000 -1637.32781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348100 UPDECI: Nonbond update at step 348120 UPDECI: Nonbond update at step 348140 UPDECI: Nonbond update at step 348160 UPDECI: Nonbond update at step 348180 DYNA> 348200 696.40000 -3787.14304 2066.45366 -5853.59669 302.86494 DYNA PROP> 21.17928 -3766.79309 2125.10152 20.34995 2271.38706 DYNA INTERN> 651.06266 941.06788 0.00000 367.43903 307.64478 DYNA EXTERN> -1862.29362 -3733.11643 0.00000 -2525.40100 0.00000 DYNA PRESS> 0.00000 -1514.25804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 348200 696.40000 -3787.14304 2066.45366 -5853.59669 302.86494 DYNA PROP> 21.17928 -3769.67726 2125.10152 17.46578 2271.38706 DYNA INTERN> 651.06266 941.06788 0.00000 367.43903 307.64478 DYNA EXTERN> -1862.29362 -3733.11643 0.00000 -2525.40100 0.00000 DYNA PRESS> 0.00000 -1514.25804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348200 UPDECI: Nonbond update at step 348220 UPDECI: Nonbond update at step 348240 UPDECI: Nonbond update at step 348260 UPDECI: Nonbond update at step 348280 DYNA> 348300 696.60000 -3785.26656 2006.94096 -5792.20751 294.14260 DYNA PROP> 21.54922 -3766.97397 2067.47819 18.29259 2543.58040 DYNA INTERN> 685.90207 943.02537 0.00000 403.16000 318.87392 DYNA EXTERN> -1878.86496 -3736.01545 0.00000 -2528.28846 0.00000 DYNA PRESS> 0.00000 -1695.72027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348300 UPDECI: Nonbond update at step 348320 UPDECI: Nonbond update at step 348340 UPDECI: Nonbond update at step 348360 UPDECI: Nonbond update at step 348380 DYNA> 348400 696.80000 -3785.80538 1999.85782 -5785.66320 293.10448 DYNA PROP> 21.49435 -3766.68386 2059.48121 19.12152 1634.87946 DYNA INTERN> 686.51644 950.12346 0.00000 368.91553 309.19669 DYNA EXTERN> -1836.34696 -3738.01138 0.00000 -2526.05698 0.00000 DYNA PRESS> 0.00000 -1089.91964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 348400 696.80000 -3785.80538 1999.85782 -5785.66320 293.10448 DYNA PROP> 21.49435 -3764.58624 2059.48121 21.21914 1634.87946 DYNA INTERN> 686.51644 950.12346 0.00000 368.91553 309.19669 DYNA EXTERN> -1836.34696 -3738.01138 0.00000 -2526.05698 0.00000 DYNA PRESS> 0.00000 -1089.91964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348400 UPDECI: Nonbond update at step 348420 UPDECI: Nonbond update at step 348440 UPDECI: Nonbond update at step 348460 UPDECI: Nonbond update at step 348480 DYNA> 348500 697.00000 -3785.47770 2039.68999 -5825.16769 298.94239 DYNA PROP> 21.21756 -3766.17776 2098.83298 19.29994 2679.59735 DYNA INTERN> 643.75073 991.65213 0.00000 359.67966 310.53418 DYNA EXTERN> -1850.93596 -3761.90814 0.00000 -2517.94029 0.00000 DYNA PRESS> 0.00000 -1786.39823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348500 UPDECI: Nonbond update at step 348520 UPDECI: Nonbond update at step 348540 UPDECI: Nonbond update at step 348560 UPDECI: Nonbond update at step 348580 DYNA> 348600 697.20000 -3786.82793 2070.16559 -5856.99352 303.40897 DYNA PROP> 21.20490 -3765.86476 2128.02537 20.96317 946.90119 DYNA INTERN> 659.30104 938.06107 0.00000 374.07798 301.75928 DYNA EXTERN> -1857.97165 -3745.98724 0.00000 -2526.23401 0.00000 DYNA PRESS> 0.00000 -631.26746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 348600 697.20000 -3786.82793 2070.16559 -5856.99352 303.40897 DYNA PROP> 21.20490 -3766.63161 2128.02537 20.19632 946.90119 DYNA INTERN> 659.30104 938.06107 0.00000 374.07798 301.75928 DYNA EXTERN> -1857.97165 -3745.98724 0.00000 -2526.23401 0.00000 DYNA PRESS> 0.00000 -631.26746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348600 UPDECI: Nonbond update at step 348620 UPDECI: Nonbond update at step 348640 UPDECI: Nonbond update at step 348660 UPDECI: Nonbond update at step 348680 DYNA> 348700 697.40000 -3787.53238 2086.13230 -5873.66468 305.74910 DYNA PROP> 20.98948 -3766.21312 2142.92801 21.31926 2276.24718 DYNA INTERN> 665.77468 908.91450 0.00000 361.84226 297.33234 DYNA EXTERN> -1859.83878 -3724.19852 0.00000 -2523.49117 0.00000 DYNA PRESS> 0.00000 -1517.49812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348700 UPDECI: Nonbond update at step 348720 UPDECI: Nonbond update at step 348740 UPDECI: Nonbond update at step 348760 UPDECI: Nonbond update at step 348780 DYNA> 348800 697.60000 -3784.67567 2032.31452 -5816.99019 297.86142 DYNA PROP> 21.24058 -3766.04926 2091.23097 18.62641 3128.87289 DYNA INTERN> 683.02529 932.03293 0.00000 382.57704 305.80763 DYNA EXTERN> -1904.94392 -3688.53189 0.00000 -2526.95726 0.00000 DYNA PRESS> 0.00000 -2085.91526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 348800 697.60000 -3784.67567 2032.31452 -5816.99019 297.86142 DYNA PROP> 21.24058 -3765.75659 2091.23097 18.91909 3128.87289 DYNA INTERN> 683.02529 932.03293 0.00000 382.57704 305.80763 DYNA EXTERN> -1904.94392 -3688.53189 0.00000 -2526.95726 0.00000 DYNA PRESS> 0.00000 -2085.91526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348800 UPDECI: Nonbond update at step 348820 UPDECI: Nonbond update at step 348840 UPDECI: Nonbond update at step 348860 UPDECI: Nonbond update at step 348880 DYNA> 348900 697.80000 -3785.61283 2051.00420 -5836.61704 300.60063 DYNA PROP> 21.23357 -3766.12593 2109.43853 19.48691 2386.92446 DYNA INTERN> 681.83915 905.75930 0.00000 382.35722 315.64376 DYNA EXTERN> -1850.12262 -3744.95588 0.00000 -2527.13795 0.00000 DYNA PRESS> 0.00000 -1591.28298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 348900 UPDECI: Nonbond update at step 348920 UPDECI: Nonbond update at step 348940 UPDECI: Nonbond update at step 348960 UPDECI: Nonbond update at step 348980 DYNA> 349000 698.00000 -3784.85170 2008.94353 -5793.79523 294.43611 DYNA PROP> 21.25307 -3766.45354 2068.11858 18.39816 1015.14220 DYNA INTERN> 661.26109 965.43078 0.00000 364.81558 338.89243 DYNA EXTERN> -1857.22805 -3739.76468 0.00000 -2527.20237 0.00000 DYNA PRESS> 0.00000 -676.76147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 698.00000 -3785.89526 2048.52353 -5834.41878 300.23706 AVER PROP> 21.25331 -3766.33434 2107.21718 19.56092 2080.61976 AVER INTERN> 665.20215 943.58577 0.00000 376.76146 307.93808 AVER EXTERN> -1866.48471 -3736.32712 0.00000 -2525.09441 0.00000 AVER PRESS> 0.00000 -1387.07984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 698.00000 1.07739 23.82985 24.52399 3.49257 FLUC PROP> 0.20319 0.36595 23.25429 1.08092 872.28264 FLUC INTERN> 17.47982 19.38333 0.00000 13.54103 12.14667 FLUC EXTERN> 18.42909 22.30416 0.00000 4.64994 0.00000 FLUC PRESS> 0.00000 581.52176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.56572911E-04 7.56572911E-04 E AT STEP 0 : -3766.7130 -3766.7130 CORR. COEFFICIENT : 0.59681742 0.59681742 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 349000 698.00000 -3784.85170 2008.94353 -5793.79523 294.43611 DYNA PROP> 21.25307 -3765.87939 2068.11858 18.97231 1015.14220 DYNA INTERN> 661.26109 965.43078 0.00000 364.81558 338.89243 DYNA EXTERN> -1857.22805 -3739.76468 0.00000 -2527.20237 0.00000 DYNA PRESS> 0.00000 -676.76147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349000 UPDECI: Nonbond update at step 349020 UPDECI: Nonbond update at step 349040 UPDECI: Nonbond update at step 349060 UPDECI: Nonbond update at step 349080 DYNA> 349100 698.20000 -3785.04682 2039.80553 -5824.85234 298.95932 DYNA PROP> 21.38650 -3766.56058 2099.19606 18.48624 2739.86310 DYNA INTERN> 677.99850 936.16352 0.00000 389.38894 313.25688 DYNA EXTERN> -1842.36932 -3756.87327 0.00000 -2542.41759 0.00000 DYNA PRESS> 0.00000 -1826.57540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349100 UPDECI: Nonbond update at step 349120 UPDECI: Nonbond update at step 349140 UPDECI: Nonbond update at step 349160 UPDECI: Nonbond update at step 349180 DYNA> 349200 698.40000 -3783.73449 2000.31540 -5784.04989 293.17154 DYNA PROP> 21.38315 -3766.27014 2060.00622 17.46435 3085.26924 DYNA INTERN> 695.56147 926.10741 0.00000 404.46941 328.89237 DYNA EXTERN> -1872.07447 -3716.02674 0.00000 -2550.97934 0.00000 DYNA PRESS> 0.00000 -2056.84616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 349200 698.40000 -3783.73449 2000.31540 -5784.04989 293.17154 DYNA PROP> 21.38315 -3766.59257 2060.00622 17.14192 3085.26924 DYNA INTERN> 695.56147 926.10741 0.00000 404.46941 328.89237 DYNA EXTERN> -1872.07447 -3716.02674 0.00000 -2550.97934 0.00000 DYNA PRESS> 0.00000 -2056.84616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349200 UPDECI: Nonbond update at step 349220 UPDECI: Nonbond update at step 349240 UPDECI: Nonbond update at step 349260 UPDECI: Nonbond update at step 349280 DYNA> 349300 698.60000 -3784.77200 2020.79103 -5805.56303 296.17251 DYNA PROP> 21.32606 -3765.62802 2079.20534 19.14398 2939.41937 DYNA INTERN> 681.54966 950.26834 0.00000 374.56135 308.08105 DYNA EXTERN> -1871.12620 -3715.84461 0.00000 -2533.05262 0.00000 DYNA PRESS> 0.00000 -1959.61291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349300 UPDECI: Nonbond update at step 349320 UPDECI: Nonbond update at step 349340 UPDECI: Nonbond update at step 349360 UPDECI: Nonbond update at step 349380 DYNA> 349400 698.80000 -3787.20249 2117.21775 -5904.42024 310.30506 DYNA PROP> 20.83539 -3765.46401 2173.12250 21.73848 2187.70075 DYNA INTERN> 638.93856 902.04944 0.00000 383.75441 313.57791 DYNA EXTERN> -1840.55780 -3769.35946 0.00000 -2532.82330 0.00000 DYNA PRESS> 0.00000 -1458.46717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 349400 698.80000 -3787.20249 2117.21775 -5904.42024 310.30506 DYNA PROP> 20.83539 -3780.00019 2173.12250 7.20229 2187.70075 DYNA INTERN> 638.93856 902.04944 0.00000 383.75441 313.57791 DYNA EXTERN> -1840.55780 -3769.35946 0.00000 -2532.82330 0.00000 DYNA PRESS> 0.00000 -1458.46717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349400 UPDECI: Nonbond update at step 349420 UPDECI: Nonbond update at step 349440 UPDECI: Nonbond update at step 349460 UPDECI: Nonbond update at step 349480 DYNA> 349500 699.00000 -3783.30584 2029.87614 -5813.18199 297.50405 DYNA PROP> 21.49112 -3764.92727 2089.21794 18.37857 1968.92779 DYNA INTERN> 665.00638 991.04806 0.00000 359.50401 319.11802 DYNA EXTERN> -1830.72889 -3784.61742 0.00000 -2532.51216 0.00000 DYNA PRESS> 0.00000 -1312.61853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349500 UPDECI: Nonbond update at step 349520 UPDECI: Nonbond update at step 349540 UPDECI: Nonbond update at step 349560 UPDECI: Nonbond update at step 349580 DYNA> 349600 699.20000 -3786.10686 2063.13263 -5849.23949 302.37820 DYNA PROP> 21.02616 -3765.38807 2120.71723 20.71880 1293.03629 DYNA INTERN> 661.22945 928.30706 0.00000 369.09043 299.98876 DYNA EXTERN> -1835.89517 -3743.60560 0.00000 -2528.35443 0.00000 DYNA PRESS> 0.00000 -862.02419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 349600 699.20000 -3786.10686 2063.13263 -5849.23949 302.37820 DYNA PROP> 21.02616 -3759.54422 2120.71723 26.56265 1293.03629 DYNA INTERN> 661.22945 928.30706 0.00000 369.09043 299.98876 DYNA EXTERN> -1835.89517 -3743.60560 0.00000 -2528.35443 0.00000 DYNA PRESS> 0.00000 -862.02419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349600 UPDECI: Nonbond update at step 349620 UPDECI: Nonbond update at step 349640 UPDECI: Nonbond update at step 349660 UPDECI: Nonbond update at step 349680 DYNA> 349700 699.40000 -3785.43744 2051.73838 -5837.17582 300.70823 DYNA PROP> 21.32679 -3766.38755 2110.25496 19.04989 701.01890 DYNA INTERN> 667.81387 940.87769 0.00000 386.96699 303.62716 DYNA EXTERN> -1854.77443 -3762.17926 0.00000 -2519.50785 0.00000 DYNA PRESS> 0.00000 -467.34594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349700 UPDECI: Nonbond update at step 349720 UPDECI: Nonbond update at step 349740 UPDECI: Nonbond update at step 349760 UPDECI: Nonbond update at step 349780 DYNA> 349800 699.60000 -3787.10410 2111.79262 -5898.89672 309.50994 DYNA PROP> 20.82042 -3764.94447 2167.50071 22.15963 1777.67847 DYNA INTERN> 646.87430 941.48549 0.00000 381.99216 294.15747 DYNA EXTERN> -1882.75562 -3753.49378 0.00000 -2527.15673 0.00000 DYNA PRESS> 0.00000 -1185.11898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 349800 699.60000 -3787.10410 2111.79262 -5898.89672 309.50994 DYNA PROP> 20.82042 -3767.28932 2167.50071 19.81478 1777.67847 DYNA INTERN> 646.87430 941.48549 0.00000 381.99216 294.15747 DYNA EXTERN> -1882.75562 -3753.49378 0.00000 -2527.15673 0.00000 DYNA PRESS> 0.00000 -1185.11898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349800 UPDECI: Nonbond update at step 349820 UPDECI: Nonbond update at step 349840 UPDECI: Nonbond update at step 349860 UPDECI: Nonbond update at step 349880 DYNA> 349900 699.80000 -3786.49089 2058.78798 -5845.27888 301.74144 DYNA PROP> 20.94464 -3765.45781 2114.42529 21.03308 1309.50335 DYNA INTERN> 653.87179 940.63619 0.00000 398.53665 296.81408 DYNA EXTERN> -1840.73958 -3767.13980 0.00000 -2527.25820 0.00000 DYNA PRESS> 0.00000 -873.00223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 349900 UPDECI: Nonbond update at step 349920 UPDECI: Nonbond update at step 349940 UPDECI: Nonbond update at step 349960 UPDECI: Nonbond update at step 349980 DYNA> 350000 700.00000 -3786.21069 2069.02099 -5855.23167 303.24122 DYNA PROP> 20.88732 -3765.76571 2125.19648 20.44498 2330.47944 DYNA INTERN> 664.21002 924.21917 0.00000 366.28350 306.82575 DYNA EXTERN> -1865.00172 -3724.17555 0.00000 -2527.59285 0.00000 DYNA PRESS> 0.00000 -1553.65296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 700.00000 -3785.09877 2046.77302 -5831.87179 299.98050 AVER PROP> 21.18188 -3765.73599 2104.85597 19.36277 2111.66230 AVER INTERN> 660.43030 947.76670 0.00000 378.30988 313.20996 AVER EXTERN> -1846.74751 -3752.29278 0.00000 -2532.54834 0.00000 AVER PRESS> 0.00000 -1407.77486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 700.00000 1.19659 25.94834 26.67143 3.80306 FLUC PROP> 0.22629 0.47510 25.28115 1.19960 643.70969 FLUC INTERN> 17.24975 20.53725 0.00000 12.26995 11.65539 FLUC EXTERN> 18.04637 23.49538 0.00000 9.16087 0.00000 FLUC PRESS> 0.00000 429.13979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.84830405E-04 4.84830405E-04 E AT STEP 0 : -3765.9786 -3765.9786 CORR. COEFFICIENT : 0.29458508 0.29458508 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 350000 700.00000 -3786.21069 2069.02099 -5855.23167 303.24122 DYNA PROP> 20.88732 -3767.21633 2125.19648 18.99436 2330.47944 DYNA INTERN> 664.21002 924.21917 0.00000 366.28350 306.82575 DYNA EXTERN> -1865.00172 -3724.17555 0.00000 -2527.59285 0.00000 DYNA PRESS> 0.00000 -1553.65296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350000 UPDECI: Nonbond update at step 350020 UPDECI: Nonbond update at step 350040 UPDECI: Nonbond update at step 350060 UPDECI: Nonbond update at step 350080 DYNA> 350100 700.20000 -3783.56419 2038.97862 -5822.54280 298.83813 DYNA PROP> 21.41727 -3764.88704 2097.55368 18.67715 2231.02529 DYNA INTERN> 706.01424 922.59286 0.00000 404.43881 311.25515 DYNA EXTERN> -1858.61388 -3782.13276 0.00000 -2526.09722 0.00000 DYNA PRESS> 0.00000 -1487.35019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350100 UPDECI: Nonbond update at step 350120 UPDECI: Nonbond update at step 350140 UPDECI: Nonbond update at step 350160 UPDECI: Nonbond update at step 350180 DYNA> 350200 700.40000 -3785.41423 2050.68499 -5836.09922 300.55385 DYNA PROP> 21.27795 -3765.18250 2108.70303 20.23173 3380.12901 DYNA INTERN> 649.95141 974.24031 0.00000 355.99753 303.88278 DYNA EXTERN> -1848.74737 -3752.48663 0.00000 -2518.93726 0.00000 DYNA PRESS> 0.00000 -2253.41934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 350200 700.40000 -3785.41423 2050.68499 -5836.09922 300.55385 DYNA PROP> 21.27795 -3763.14866 2108.70303 22.26556 3380.12901 DYNA INTERN> 649.95141 974.24031 0.00000 355.99753 303.88278 DYNA EXTERN> -1848.74737 -3752.48663 0.00000 -2518.93726 0.00000 DYNA PRESS> 0.00000 -2253.41934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350200 UPDECI: Nonbond update at step 350220 UPDECI: Nonbond update at step 350240 UPDECI: Nonbond update at step 350260 UPDECI: Nonbond update at step 350280 DYNA> 350300 700.60000 -3785.31802 2024.05576 -5809.37378 296.65100 DYNA PROP> 21.34182 -3766.11113 2082.76294 19.20689 1307.88700 DYNA INTERN> 662.93777 964.66081 0.00000 374.42009 313.65132 DYNA EXTERN> -1849.50047 -3743.20840 0.00000 -2532.33490 0.00000 DYNA PRESS> 0.00000 -871.92467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350300 UPDECI: Nonbond update at step 350320 UPDECI: Nonbond update at step 350340 UPDECI: Nonbond update at step 350360 UPDECI: Nonbond update at step 350380 DYNA> 350400 700.80000 -3784.35662 2058.55244 -5842.90906 301.70692 DYNA PROP> 21.39660 -3765.41011 2117.97714 18.94651 1442.58120 DYNA INTERN> 654.07267 949.61095 0.00000 383.20432 297.68434 DYNA EXTERN> -1851.44107 -3746.05295 0.00000 -2529.98732 0.00000 DYNA PRESS> 0.00000 -961.72080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 350400 700.80000 -3784.35662 2058.55244 -5842.90906 301.70692 DYNA PROP> 21.39660 -3764.42675 2117.97714 19.92987 1442.58120 DYNA INTERN> 654.07267 949.61095 0.00000 383.20432 297.68434 DYNA EXTERN> -1851.44107 -3746.05295 0.00000 -2529.98732 0.00000 DYNA PRESS> 0.00000 -961.72080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350400 UPDECI: Nonbond update at step 350420 UPDECI: Nonbond update at step 350440 UPDECI: Nonbond update at step 350460 UPDECI: Nonbond update at step 350480 DYNA> 350500 701.00000 -3785.38353 2068.21105 -5853.59458 303.12251 DYNA PROP> 21.30465 -3765.00884 2126.72693 20.37468 2451.83071 DYNA INTERN> 673.96926 915.91874 0.00000 378.71536 316.16861 DYNA EXTERN> -1879.46232 -3732.77869 0.00000 -2526.12555 0.00000 DYNA PRESS> 0.00000 -1634.55381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350500 UPDECI: Nonbond update at step 350520 UPDECI: Nonbond update at step 350540 UPDECI: Nonbond update at step 350560 UPDECI: Nonbond update at step 350580 DYNA> 350600 701.20000 -3784.51914 2044.71949 -5829.23863 299.67953 DYNA PROP> 21.42891 -3764.16903 2103.47947 20.35011 2819.13962 DYNA INTERN> 689.53852 936.63762 0.00000 370.97181 295.59916 DYNA EXTERN> -1880.09767 -3712.79437 0.00000 -2529.09370 0.00000 DYNA PRESS> 0.00000 -1879.42641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 350600 701.20000 -3784.51914 2044.71949 -5829.23863 299.67953 DYNA PROP> 21.42891 -3769.20517 2103.47947 15.31397 2819.13962 DYNA INTERN> 689.53852 936.63762 0.00000 370.97181 295.59916 DYNA EXTERN> -1880.09767 -3712.79437 0.00000 -2529.09370 0.00000 DYNA PRESS> 0.00000 -1879.42641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350600 UPDECI: Nonbond update at step 350620 UPDECI: Nonbond update at step 350640 UPDECI: Nonbond update at step 350660 UPDECI: Nonbond update at step 350680 DYNA> 350700 701.40000 -3785.38980 2055.36121 -5840.75101 301.23920 DYNA PROP> 21.19930 -3764.69718 2113.62748 20.69262 3303.58447 DYNA INTERN> 661.34633 943.09427 0.00000 369.40682 284.71302 DYNA EXTERN> -1842.92095 -3733.83704 0.00000 -2522.55345 0.00000 DYNA PRESS> 0.00000 -2202.38965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350700 UPDECI: Nonbond update at step 350720 UPDECI: Nonbond update at step 350740 UPDECI: Nonbond update at step 350760 UPDECI: Nonbond update at step 350780 DYNA> 350800 701.60000 -3784.68511 2004.91963 -5789.60474 293.84635 DYNA PROP> 21.19170 -3764.34718 2063.25998 20.33793 1727.20590 DYNA INTERN> 683.21810 948.50807 0.00000 377.22221 308.47249 DYNA EXTERN> -1850.12232 -3745.12873 0.00000 -2511.77456 0.00000 DYNA PRESS> 0.00000 -1151.47060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 350800 701.60000 -3784.68511 2004.91963 -5789.60474 293.84635 DYNA PROP> 21.19170 -3765.72201 2063.25998 18.96310 1727.20590 DYNA INTERN> 683.21810 948.50807 0.00000 377.22221 308.47249 DYNA EXTERN> -1850.12232 -3745.12873 0.00000 -2511.77456 0.00000 DYNA PRESS> 0.00000 -1151.47060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350800 UPDECI: Nonbond update at step 350820 UPDECI: Nonbond update at step 350840 UPDECI: Nonbond update at step 350860 UPDECI: Nonbond update at step 350880 DYNA> 350900 701.80000 -3783.62108 2011.69274 -5795.31382 294.83904 DYNA PROP> 21.38724 -3763.74679 2070.56431 19.87429 1782.60362 DYNA INTERN> 656.49378 962.29310 0.00000 398.86847 305.33520 DYNA EXTERN> -1870.65605 -3736.39898 0.00000 -2511.24935 0.00000 DYNA PRESS> 0.00000 -1188.40241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350900 UPDECI: Nonbond update at step 350920 UPDECI: Nonbond update at step 350940 UPDECI: Nonbond update at step 350960 UPDECI: Nonbond update at step 350980 DYNA> 351000 702.00000 -3783.33501 2045.13678 -5828.47179 299.74069 DYNA PROP> 21.33889 -3763.07017 2103.62250 20.26484 2835.30545 DYNA INTERN> 666.40913 918.95409 0.00000 378.83696 313.99702 DYNA EXTERN> -1853.51816 -3741.20553 0.00000 -2511.94531 0.00000 DYNA PRESS> 0.00000 -1890.20363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 702.00000 -3784.31900 2042.04839 -5826.36738 299.28804 AVER PROP> 21.33435 -3764.72856 2100.82589 19.59044 2084.22275 AVER INTERN> 668.70317 943.22805 0.00000 382.75784 306.82062 AVER EXTERN> -1863.84588 -3741.00748 0.00000 -2523.02371 0.00000 AVER PRESS> 0.00000 -1389.48183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 702.00000 1.28996 24.17887 24.85980 3.54372 FLUC PROP> 0.21802 0.77587 23.47617 1.17430 760.57151 FLUC INTERN> 17.42246 20.39362 0.00000 12.98248 11.89891 FLUC EXTERN> 20.01517 20.93002 0.00000 7.83288 0.00000 FLUC PRESS> 0.00000 507.04768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16151511E-03 2.16151511E-03 E AT STEP 0 : -3765.8104 -3765.8104 CORR. COEFFICIENT : 0.80422330 0.80422330 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 351000 702.00000 -3783.33501 2045.13678 -5828.47179 299.74069 DYNA PROP> 21.33889 -3764.56213 2103.62250 18.77288 2835.30545 DYNA INTERN> 666.40913 918.95409 0.00000 378.83696 313.99702 DYNA EXTERN> -1853.51816 -3741.20553 0.00000 -2511.94531 0.00000 DYNA PRESS> 0.00000 -1890.20363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351000 UPDECI: Nonbond update at step 351020 UPDECI: Nonbond update at step 351040 UPDECI: Nonbond update at step 351060 UPDECI: Nonbond update at step 351080 DYNA> 351100 702.20000 -3781.98809 2002.67373 -5784.66181 293.51719 DYNA PROP> 21.60034 -3763.54039 2062.85186 18.44769 1354.64362 DYNA INTERN> 668.17334 959.92390 0.00000 366.45933 313.07501 DYNA EXTERN> -1855.62829 -3723.99541 0.00000 -2512.66969 0.00000 DYNA PRESS> 0.00000 -903.09575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351100 UPDECI: Nonbond update at step 351120 UPDECI: Nonbond update at step 351140 UPDECI: Nonbond update at step 351160 UPDECI: Nonbond update at step 351180 DYNA> 351200 702.40000 -3784.20826 2050.89444 -5835.10270 300.58454 DYNA PROP> 21.21728 -3763.61229 2108.66202 20.59597 2890.95503 DYNA INTERN> 654.40725 948.02174 0.00000 373.47739 329.78513 DYNA EXTERN> -1889.58840 -3733.54535 0.00000 -2517.66045 0.00000 DYNA PRESS> 0.00000 -1927.30335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 351200 702.40000 -3784.20826 2050.89444 -5835.10270 300.58454 DYNA PROP> 21.21728 -3770.19281 2108.66202 14.01546 2890.95503 DYNA INTERN> 654.40725 948.02174 0.00000 373.47739 329.78513 DYNA EXTERN> -1889.58840 -3733.54535 0.00000 -2517.66045 0.00000 DYNA PRESS> 0.00000 -1927.30335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351200 UPDECI: Nonbond update at step 351220 UPDECI: Nonbond update at step 351240 UPDECI: Nonbond update at step 351260 UPDECI: Nonbond update at step 351280 DYNA> 351300 702.60000 -3782.79195 2073.28896 -5856.08091 303.86674 DYNA PROP> 21.28801 -3763.14308 2132.39701 19.64887 38.21318 DYNA INTERN> 652.75689 935.41435 0.00000 389.06564 303.85993 DYNA EXTERN> -1857.42967 -3762.17956 0.00000 -2517.56850 0.00000 DYNA PRESS> 0.00000 -25.47546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351300 UPDECI: Nonbond update at step 351320 UPDECI: Nonbond update at step 351340 UPDECI: Nonbond update at step 351360 UPDECI: Nonbond update at step 351380 DYNA> 351400 702.80000 -3783.56025 2045.48756 -5829.04781 299.79210 DYNA PROP> 21.12377 -3763.50633 2103.15389 20.05391 2876.67585 DYNA INTERN> 642.61506 963.47936 0.00000 388.28707 299.53774 DYNA EXTERN> -1875.63008 -3721.58029 0.00000 -2525.75666 0.00000 DYNA PRESS> 0.00000 -1917.78390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 351400 702.80000 -3783.56025 2045.48756 -5829.04781 299.79210 DYNA PROP> 21.12377 -3768.21072 2103.15389 15.34953 2876.67585 DYNA INTERN> 642.61506 963.47936 0.00000 388.28707 299.53774 DYNA EXTERN> -1875.63008 -3721.58029 0.00000 -2525.75666 0.00000 DYNA PRESS> 0.00000 -1917.78390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351400 UPDECI: Nonbond update at step 351420 UPDECI: Nonbond update at step 351440 UPDECI: Nonbond update at step 351460 UPDECI: Nonbond update at step 351480 DYNA> 351500 703.00000 -3782.32369 2043.28317 -5825.60687 299.46902 DYNA PROP> 21.23760 -3762.71361 2101.10704 19.61008 217.18431 DYNA INTERN> 638.78207 949.89847 0.00000 398.88544 311.38286 DYNA EXTERN> -1866.02325 -3748.06074 0.00000 -2510.47173 0.00000 DYNA PRESS> 0.00000 -144.78954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351500 UPDECI: Nonbond update at step 351520 UPDECI: Nonbond update at step 351540 UPDECI: Nonbond update at step 351560 UPDECI: Nonbond update at step 351580 DYNA> 351600 703.20000 -3782.04670 2042.41783 -5824.46454 299.34219 DYNA PROP> 21.25010 -3763.31308 2101.63822 18.73362 3738.52713 DYNA INTERN> 689.69040 942.30649 0.00000 381.58684 309.44406 DYNA EXTERN> -1879.53794 -3743.31000 0.00000 -2524.64439 0.00000 DYNA PRESS> 0.00000 -2492.35142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 351600 703.20000 -3782.04670 2042.41783 -5824.46454 299.34219 DYNA PROP> 21.25010 -3765.96727 2101.63822 16.07944 3738.52713 DYNA INTERN> 689.69040 942.30649 0.00000 381.58684 309.44406 DYNA EXTERN> -1879.53794 -3743.31000 0.00000 -2524.64439 0.00000 DYNA PRESS> 0.00000 -2492.35142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351600 UPDECI: Nonbond update at step 351620 UPDECI: Nonbond update at step 351640 UPDECI: Nonbond update at step 351660 UPDECI: Nonbond update at step 351680 DYNA> 351700 703.40000 -3781.93631 1993.24925 -5775.18556 292.13591 DYNA PROP> 21.54207 -3763.83287 2053.06168 18.10344 1558.40726 DYNA INTERN> 688.87424 946.94963 0.00000 395.64275 321.32149 DYNA EXTERN> -1843.96535 -3763.83990 0.00000 -2520.16842 0.00000 DYNA PRESS> 0.00000 -1038.93817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351700 UPDECI: Nonbond update at step 351720 UPDECI: Nonbond update at step 351740 UPDECI: Nonbond update at step 351760 UPDECI: Nonbond update at step 351780 DYNA> 351800 703.60000 -3783.68698 2073.81120 -5857.49818 303.94328 DYNA PROP> 21.08931 -3763.59019 2131.54579 20.09679 2427.71432 DYNA INTERN> 668.35883 913.54454 0.00000 376.27786 300.80376 DYNA EXTERN> -1839.83006 -3746.85132 0.00000 -2529.80178 0.00000 DYNA PRESS> 0.00000 -1618.47622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 351800 703.60000 -3783.68698 2073.81120 -5857.49818 303.94328 DYNA PROP> 21.08931 -3760.04295 2131.54579 23.64403 2427.71432 DYNA INTERN> 668.35883 913.54454 0.00000 376.27786 300.80376 DYNA EXTERN> -1839.83006 -3746.85132 0.00000 -2529.80178 0.00000 DYNA PRESS> 0.00000 -1618.47622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351800 UPDECI: Nonbond update at step 351820 UPDECI: Nonbond update at step 351840 UPDECI: Nonbond update at step 351860 UPDECI: Nonbond update at step 351880 DYNA> 351900 703.80000 -3782.15150 2037.32528 -5819.47678 298.59581 DYNA PROP> 21.35875 -3763.35525 2095.64983 18.79625 1858.99930 DYNA INTERN> 657.95619 945.31826 0.00000 396.54042 315.30674 DYNA EXTERN> -1877.81900 -3718.43175 0.00000 -2538.34762 0.00000 DYNA PRESS> 0.00000 -1239.33287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 351900 UPDECI: Nonbond update at step 351920 UPDECI: Nonbond update at step 351940 UPDECI: Nonbond update at step 351960 UPDECI: Nonbond update at step 351980 DYNA> 352000 704.00000 -3783.15294 2056.44244 -5839.59538 301.39767 DYNA PROP> 21.03347 -3763.30666 2114.29516 19.84628 2899.00483 DYNA INTERN> 659.28967 970.26670 0.00000 372.45310 308.71028 DYNA EXTERN> -1904.79740 -3706.80067 0.00000 -2538.71707 0.00000 DYNA PRESS> 0.00000 -1932.66989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 704.00000 -3782.87160 2045.94788 -5828.81948 299.85956 AVER PROP> 21.29159 -3763.35409 2104.49453 19.51751 2166.84162 AVER INTERN> 664.48635 939.27363 0.00000 383.17432 308.80868 AVER EXTERN> -1864.15713 -3736.99186 0.00000 -2523.41347 0.00000 AVER PRESS> 0.00000 -1444.56108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 704.00000 1.08670 23.87594 24.51513 3.49932 FLUC PROP> 0.22492 0.29244 23.29063 1.15178 807.44870 FLUC INTERN> 16.97165 21.39299 0.00000 11.82782 12.18898 FLUC EXTERN> 18.90379 17.21420 0.00000 8.05994 0.00000 FLUC PRESS> 0.00000 538.29914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.65157875E-04 -3.65157875E-04 E AT STEP 0 : -3763.1713 -3763.1713 CORR. COEFFICIENT : -0.36045161 -0.36045161 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 352000 704.00000 -3783.15294 2056.44244 -5839.59538 301.39767 DYNA PROP> 21.03347 -3759.15729 2114.29516 23.99565 2899.00483 DYNA INTERN> 659.28967 970.26670 0.00000 372.45310 308.71028 DYNA EXTERN> -1904.79740 -3706.80067 0.00000 -2538.71707 0.00000 DYNA PRESS> 0.00000 -1932.66989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352000 UPDECI: Nonbond update at step 352020 UPDECI: Nonbond update at step 352040 UPDECI: Nonbond update at step 352060 UPDECI: Nonbond update at step 352080 DYNA> 352100 704.20000 -3780.92368 2042.57110 -5823.49478 299.36465 DYNA PROP> 21.39285 -3762.28127 2102.15115 18.64241 2304.46010 DYNA INTERN> 654.06693 980.38206 0.00000 374.33169 321.86054 DYNA EXTERN> -1898.19373 -3736.99440 0.00000 -2518.94788 0.00000 DYNA PRESS> 0.00000 -1536.30673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352100 UPDECI: Nonbond update at step 352120 UPDECI: Nonbond update at step 352140 UPDECI: Nonbond update at step 352160 UPDECI: Nonbond update at step 352180 DYNA> 352200 704.40000 -3780.73661 2081.96611 -5862.70271 305.13849 DYNA PROP> 21.21093 -3760.85852 2140.46086 19.87808 375.95354 DYNA INTERN> 647.19186 921.11545 0.00000 409.22853 313.04699 DYNA EXTERN> -1879.18808 -3795.97508 0.00000 -2478.12238 0.00000 DYNA PRESS> 0.00000 -250.63569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 352200 704.40000 -3780.73661 2081.96611 -5862.70271 305.13849 DYNA PROP> 21.21093 -3763.83597 2140.46086 16.90064 375.95354 DYNA INTERN> 647.19186 921.11545 0.00000 409.22853 313.04699 DYNA EXTERN> -1879.18808 -3795.97508 0.00000 -2478.12238 0.00000 DYNA PRESS> 0.00000 -250.63569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352200 UPDECI: Nonbond update at step 352220 UPDECI: Nonbond update at step 352240 UPDECI: Nonbond update at step 352260 UPDECI: Nonbond update at step 352280 DYNA> 352300 704.60000 -3780.01285 2051.08732 -5831.10017 300.61281 DYNA PROP> 21.53207 -3760.40786 2109.49578 19.60499 1439.19379 DYNA INTERN> 675.70692 943.05122 0.00000 385.14160 298.98763 DYNA EXTERN> -1871.94462 -3767.74261 0.00000 -2494.30031 0.00000 DYNA PRESS> 0.00000 -959.46253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352300 UPDECI: Nonbond update at step 352320 UPDECI: Nonbond update at step 352340 UPDECI: Nonbond update at step 352360 UPDECI: Nonbond update at step 352380 DYNA> 352400 704.80000 -3779.13946 2022.93585 -5802.07530 296.48686 DYNA PROP> 21.54000 -3761.26233 2082.18500 17.87713 1955.18898 DYNA INTERN> 689.34093 933.92362 0.00000 392.66300 316.99902 DYNA EXTERN> -1865.06267 -3766.62386 0.00000 -2503.31535 0.00000 DYNA PRESS> 0.00000 -1303.45932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 352400 704.80000 -3779.13946 2022.93585 -5802.07530 296.48686 DYNA PROP> 21.54000 -3768.29503 2082.18500 10.84443 1955.18898 DYNA INTERN> 689.34093 933.92362 0.00000 392.66300 316.99902 DYNA EXTERN> -1865.06267 -3766.62386 0.00000 -2503.31535 0.00000 DYNA PRESS> 0.00000 -1303.45932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352400 UPDECI: Nonbond update at step 352420 UPDECI: Nonbond update at step 352440 UPDECI: Nonbond update at step 352460 UPDECI: Nonbond update at step 352480 DYNA> 352500 705.00000 -3780.90073 2043.63420 -5824.53493 299.52046 DYNA PROP> 21.40978 -3761.93109 2102.35124 18.96964 881.40152 DYNA INTERN> 660.51580 941.73092 0.00000 379.06675 323.55878 DYNA EXTERN> -1887.34878 -3736.33915 0.00000 -2505.71925 0.00000 DYNA PRESS> 0.00000 -587.60102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352500 UPDECI: Nonbond update at step 352520 UPDECI: Nonbond update at step 352540 UPDECI: Nonbond update at step 352560 UPDECI: Nonbond update at step 352580 DYNA> 352600 705.20000 -3782.65779 2078.35113 -5861.00892 304.60867 DYNA PROP> 21.33255 -3762.49919 2136.11747 20.15860 2899.90704 DYNA INTERN> 655.16017 926.52334 0.00000 374.80058 306.88846 DYNA EXTERN> -1890.72349 -3711.56721 0.00000 -2522.09078 0.00000 DYNA PRESS> 0.00000 -1933.27136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 352600 705.20000 -3782.65779 2078.35113 -5861.00892 304.60867 DYNA PROP> 21.33255 -3761.77719 2136.11747 20.88060 2899.90704 DYNA INTERN> 655.16017 926.52334 0.00000 374.80058 306.88846 DYNA EXTERN> -1890.72349 -3711.56721 0.00000 -2522.09078 0.00000 DYNA PRESS> 0.00000 -1933.27136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352600 UPDECI: Nonbond update at step 352620 UPDECI: Nonbond update at step 352640 UPDECI: Nonbond update at step 352660 UPDECI: Nonbond update at step 352680 DYNA> 352700 705.40000 -3781.97429 2035.49279 -5817.46708 298.32724 DYNA PROP> 21.16590 -3761.63394 2092.98266 20.34035 2398.30431 DYNA INTERN> 663.84128 930.29700 0.00000 380.84302 314.49275 DYNA EXTERN> -1895.22528 -3696.72693 0.00000 -2514.98892 0.00000 DYNA PRESS> 0.00000 -1598.86954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352700 UPDECI: Nonbond update at step 352720 UPDECI: Nonbond update at step 352740 UPDECI: Nonbond update at step 352760 UPDECI: Nonbond update at step 352780 DYNA> 352800 705.60000 -3781.46388 2020.96504 -5802.42892 296.19801 DYNA PROP> 21.24656 -3761.45157 2079.14425 20.01231 3315.37051 DYNA INTERN> 685.91295 956.66224 0.00000 378.89536 298.85380 DYNA EXTERN> -1879.95115 -3717.40311 0.00000 -2525.39902 0.00000 DYNA PRESS> 0.00000 -2210.24701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 352800 705.60000 -3781.46388 2020.96504 -5802.42892 296.19801 DYNA PROP> 21.24656 -3757.50199 2079.14425 23.96189 3315.37051 DYNA INTERN> 685.91295 956.66224 0.00000 378.89536 298.85380 DYNA EXTERN> -1879.95115 -3717.40311 0.00000 -2525.39902 0.00000 DYNA PRESS> 0.00000 -2210.24701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352800 UPDECI: Nonbond update at step 352820 UPDECI: Nonbond update at step 352840 UPDECI: Nonbond update at step 352860 UPDECI: Nonbond update at step 352880 DYNA> 352900 705.80000 -3781.84336 2075.96272 -5857.80608 304.25862 DYNA PROP> 21.20325 -3761.32495 2133.43471 20.51841 2415.16093 DYNA INTERN> 668.35939 906.05647 0.00000 398.48073 300.20094 DYNA EXTERN> -1879.80971 -3724.07860 0.00000 -2527.01532 0.00000 DYNA PRESS> 0.00000 -1610.10729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 352900 UPDECI: Nonbond update at step 352920 UPDECI: Nonbond update at step 352940 UPDECI: Nonbond update at step 352960 UPDECI: Nonbond update at step 352980 DYNA> 353000 706.00000 -3780.52358 2046.21769 -5826.74127 299.89911 DYNA PROP> 21.43710 -3762.10363 2105.55625 18.41995 1794.61513 DYNA INTERN> 659.68958 939.92700 0.00000 385.45527 320.44977 DYNA EXTERN> -1852.82361 -3751.72809 0.00000 -2527.71118 0.00000 DYNA PRESS> 0.00000 -1196.41009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 706.00000 -3781.03978 2048.83199 -5829.87177 300.28226 AVER PROP> 21.24914 -3761.58904 2107.19910 19.45074 2041.38712 AVER INTERN> 661.26459 942.12124 0.00000 387.76067 310.98754 AVER EXTERN> -1881.44798 -3739.84766 0.00000 -2510.71018 0.00000 AVER PRESS> 0.00000 -1360.92474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 706.00000 1.26548 24.86955 25.52915 3.64495 FLUC PROP> 0.23284 0.61629 24.19402 1.22149 860.72056 FLUC INTERN> 19.11064 22.18129 0.00000 12.37228 12.80002 FLUC EXTERN> 17.39273 26.96744 0.00000 14.60327 0.00000 FLUC PRESS> 0.00000 573.81371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.27957027E-04 -2.27957027E-04 E AT STEP 0 : -3761.4749 -3761.4749 CORR. COEFFICIENT : -0.10677744 -0.10677744 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 353000 706.00000 -3780.52358 2046.21769 -5826.74127 299.89911 DYNA PROP> 21.43710 -3766.79613 2105.55625 13.72745 1794.61513 DYNA INTERN> 659.68958 939.92700 0.00000 385.45527 320.44977 DYNA EXTERN> -1852.82361 -3751.72809 0.00000 -2527.71118 0.00000 DYNA PRESS> 0.00000 -1196.41009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353000 UPDECI: Nonbond update at step 353020 UPDECI: Nonbond update at step 353040 UPDECI: Nonbond update at step 353060 UPDECI: Nonbond update at step 353080 DYNA> 353100 706.20000 -3779.64797 2035.43941 -5815.08738 298.31941 DYNA PROP> 21.68216 -3761.65302 2095.73237 17.99495 1795.36852 DYNA INTERN> 677.22872 906.59593 0.00000 396.11504 315.02682 DYNA EXTERN> -1862.60796 -3727.83461 0.00000 -2519.61132 0.00000 DYNA PRESS> 0.00000 -1196.91235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353100 UPDECI: Nonbond update at step 353120 UPDECI: Nonbond update at step 353140 UPDECI: Nonbond update at step 353160 UPDECI: Nonbond update at step 353180 DYNA> 353200 706.40000 -3780.27405 2025.04637 -5805.32043 296.79618 DYNA PROP> 21.25091 -3760.79255 2084.03151 19.48150 1355.25799 DYNA INTERN> 650.41208 983.92893 0.00000 380.39471 314.39777 DYNA EXTERN> -1879.96517 -3738.85857 0.00000 -2515.63017 0.00000 DYNA PRESS> 0.00000 -903.50533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 353200 706.40000 -3780.27405 2025.04637 -5805.32043 296.79618 DYNA PROP> 21.25091 -3766.23585 2084.03151 14.03820 1355.25799 DYNA INTERN> 650.41208 983.92893 0.00000 380.39471 314.39777 DYNA EXTERN> -1879.96517 -3738.85857 0.00000 -2515.63017 0.00000 DYNA PRESS> 0.00000 -903.50533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353200 UPDECI: Nonbond update at step 353220 UPDECI: Nonbond update at step 353240 UPDECI: Nonbond update at step 353260 UPDECI: Nonbond update at step 353280 DYNA> 353300 706.60000 -3779.35976 2060.34848 -5839.70823 301.97015 DYNA PROP> 21.57148 -3759.95025 2120.40981 19.40951 2650.28996 DYNA INTERN> 683.17655 953.60659 0.00000 370.74671 314.62002 DYNA EXTERN> -1874.31322 -3778.51943 0.00000 -2509.02545 0.00000 DYNA PRESS> 0.00000 -1766.85998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353300 UPDECI: Nonbond update at step 353320 UPDECI: Nonbond update at step 353340 UPDECI: Nonbond update at step 353360 UPDECI: Nonbond update at step 353380 DYNA> 353400 706.80000 -3781.39085 2071.96078 -5853.35163 303.67208 DYNA PROP> 21.31588 -3761.08377 2131.03604 20.30708 2030.37653 DYNA INTERN> 660.94458 951.76759 0.00000 383.91341 302.09802 DYNA EXTERN> -1871.82233 -3762.58915 0.00000 -2517.66376 0.00000 DYNA PRESS> 0.00000 -1353.58435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 353400 706.80000 -3781.39085 2071.96078 -5853.35163 303.67208 DYNA PROP> 21.31588 -3761.94659 2131.03604 19.44426 2030.37653 DYNA INTERN> 660.94458 951.76759 0.00000 383.91341 302.09802 DYNA EXTERN> -1871.82233 -3762.58915 0.00000 -2517.66376 0.00000 DYNA PRESS> 0.00000 -1353.58435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353400 UPDECI: Nonbond update at step 353420 UPDECI: Nonbond update at step 353440 UPDECI: Nonbond update at step 353460 UPDECI: Nonbond update at step 353480 DYNA> 353500 707.00000 -3783.33841 2056.10069 -5839.43910 301.34758 DYNA PROP> 21.04839 -3761.95841 2114.01121 21.38000 2612.69400 DYNA INTERN> 648.55362 992.25684 0.00000 368.80099 286.24268 DYNA EXTERN> -1858.76753 -3750.06775 0.00000 -2526.45795 0.00000 DYNA PRESS> 0.00000 -1741.79600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353500 UPDECI: Nonbond update at step 353520 UPDECI: Nonbond update at step 353540 UPDECI: Nonbond update at step 353560 UPDECI: Nonbond update at step 353580 DYNA> 353600 707.20000 -3780.81293 2031.81440 -5812.62733 297.78812 DYNA PROP> 21.54484 -3762.29283 2091.58180 18.52010 3596.07176 DYNA INTERN> 690.58258 949.46962 0.00000 386.37779 323.61975 DYNA EXTERN> -1874.18520 -3748.92580 0.00000 -2539.56608 0.00000 DYNA PRESS> 0.00000 -2397.38117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 353600 707.20000 -3780.81293 2031.81440 -5812.62733 297.78812 DYNA PROP> 21.54484 -3755.64921 2091.58180 25.16372 3596.07176 DYNA INTERN> 690.58258 949.46962 0.00000 386.37779 323.61975 DYNA EXTERN> -1874.18520 -3748.92580 0.00000 -2539.56608 0.00000 DYNA PRESS> 0.00000 -2397.38117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353600 UPDECI: Nonbond update at step 353620 UPDECI: Nonbond update at step 353640 UPDECI: Nonbond update at step 353660 UPDECI: Nonbond update at step 353680 DYNA> 353700 707.40000 -3780.13089 2043.08076 -5823.21165 299.43935 DYNA PROP> 21.47499 -3761.46317 2102.40989 18.66773 935.38889 DYNA INTERN> 655.47680 967.71843 0.00000 380.19776 301.63777 DYNA EXTERN> -1842.17055 -3753.44445 0.00000 -2532.62741 0.00000 DYNA PRESS> 0.00000 -623.59259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353700 UPDECI: Nonbond update at step 353720 UPDECI: Nonbond update at step 353740 UPDECI: Nonbond update at step 353760 UPDECI: Nonbond update at step 353780 DYNA> 353800 707.60000 -3779.02670 2023.70111 -5802.72780 296.59902 DYNA PROP> 21.78898 -3761.84513 2084.32786 17.18157 3557.22195 DYNA INTERN> 703.39265 918.12747 0.00000 368.03915 321.74861 DYNA EXTERN> -1857.29191 -3728.14172 0.00000 -2528.60206 0.00000 DYNA PRESS> 0.00000 -2371.48130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 353800 707.60000 -3779.02670 2023.70111 -5802.72780 296.59902 DYNA PROP> 21.78898 -3761.38503 2084.32786 17.64167 3557.22195 DYNA INTERN> 703.39265 918.12747 0.00000 368.03915 321.74861 DYNA EXTERN> -1857.29191 -3728.14172 0.00000 -2528.60206 0.00000 DYNA PRESS> 0.00000 -2371.48130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353800 UPDECI: Nonbond update at step 353820 UPDECI: Nonbond update at step 353840 UPDECI: Nonbond update at step 353860 UPDECI: Nonbond update at step 353880 DYNA> 353900 707.80000 -3781.33055 2035.00710 -5816.33765 298.25605 DYNA PROP> 21.12283 -3760.94968 2092.75897 20.38087 2236.64051 DYNA INTERN> 660.86784 967.90980 0.00000 388.64257 308.73882 DYNA EXTERN> -1892.14381 -3744.07286 0.00000 -2506.28002 0.00000 DYNA PRESS> 0.00000 -1491.09367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 353900 UPDECI: Nonbond update at step 353920 UPDECI: Nonbond update at step 353940 UPDECI: Nonbond update at step 353960 UPDECI: Nonbond update at step 353980 DYNA> 354000 708.00000 -3779.33640 2022.32448 -5801.66089 296.39725 DYNA PROP> 21.24097 -3760.23649 2081.21344 19.09991 2032.82791 DYNA INTERN> 652.88978 977.90207 0.00000 382.69109 325.58280 DYNA EXTERN> -1880.81581 -3744.12781 0.00000 -2515.78300 0.00000 DYNA PRESS> 0.00000 -1355.21861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 708.00000 -3780.86667 2047.15377 -5828.02044 300.03630 AVER PROP> 21.35372 -3761.22845 2106.05786 19.63822 2166.38234 AVER INTERN> 672.37758 946.44969 0.00000 377.40798 307.48303 AVER EXTERN> -1865.80137 -3744.08868 0.00000 -2521.84866 0.00000 AVER PRESS> 0.00000 -1444.25489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 708.00000 1.28263 24.34806 25.09444 3.56852 FLUC PROP> 0.23106 0.63690 23.72762 1.23498 743.87894 FLUC INTERN> 18.09706 20.64868 0.00000 13.81078 12.09150 FLUC EXTERN> 20.20436 18.43287 0.00000 10.46458 0.00000 FLUC PRESS> 0.00000 495.91930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53059810E-04 2.53059810E-04 E AT STEP 0 : -3761.3551 -3761.3551 CORR. COEFFICIENT : 0.11469929 0.11469929 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 354000 708.00000 -3779.33640 2022.32448 -5801.66089 296.39725 DYNA PROP> 21.24097 -3754.46575 2081.21344 24.87065 2032.82791 DYNA INTERN> 652.88978 977.90207 0.00000 382.69109 325.58280 DYNA EXTERN> -1880.81581 -3744.12781 0.00000 -2515.78300 0.00000 DYNA PRESS> 0.00000 -1355.21861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354000 UPDECI: Nonbond update at step 354020 UPDECI: Nonbond update at step 354040 UPDECI: Nonbond update at step 354060 UPDECI: Nonbond update at step 354080 DYNA> 354100 708.20000 -3778.20601 2025.14225 -5803.34826 296.81023 DYNA PROP> 21.41070 -3759.73766 2084.38573 18.46836 1416.32383 DYNA INTERN> 654.63811 974.03396 0.00000 372.80040 288.76428 DYNA EXTERN> -1858.38351 -3717.26618 0.00000 -2517.93530 0.00000 DYNA PRESS> 0.00000 -944.21589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354100 UPDECI: Nonbond update at step 354120 UPDECI: Nonbond update at step 354140 UPDECI: Nonbond update at step 354160 UPDECI: Nonbond update at step 354180 DYNA> 354200 708.40000 -3780.28222 2076.30933 -5856.59155 304.30942 DYNA PROP> 21.18740 -3759.49002 2134.15659 20.79219 2816.30041 DYNA INTERN> 651.36458 911.15742 0.00000 385.25347 327.35927 DYNA EXTERN> -1868.15163 -3746.65558 0.00000 -2516.91908 0.00000 DYNA PRESS> 0.00000 -1877.53361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 354200 708.40000 -3780.28222 2076.30933 -5856.59155 304.30942 DYNA PROP> 21.18740 -3759.73109 2134.15659 20.55113 2816.30041 DYNA INTERN> 651.36458 911.15742 0.00000 385.25347 327.35927 DYNA EXTERN> -1868.15163 -3746.65558 0.00000 -2516.91908 0.00000 DYNA PRESS> 0.00000 -1877.53361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354200 UPDECI: Nonbond update at step 354220 UPDECI: Nonbond update at step 354240 UPDECI: Nonbond update at step 354260 UPDECI: Nonbond update at step 354280 DYNA> 354300 708.60000 -3780.06371 2094.04441 -5874.10812 306.90872 DYNA PROP> 21.43397 -3760.75219 2152.79467 19.31152 2027.75056 DYNA INTERN> 647.90066 938.96540 0.00000 368.23950 304.64630 DYNA EXTERN> -1869.17374 -3738.02486 0.00000 -2526.66137 0.00000 DYNA PRESS> 0.00000 -1351.83370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354300 UPDECI: Nonbond update at step 354320 UPDECI: Nonbond update at step 354340 UPDECI: Nonbond update at step 354360 UPDECI: Nonbond update at step 354380 DYNA> 354400 708.80000 -3779.71029 2037.95373 -5817.66402 298.68792 DYNA PROP> 21.47207 -3760.85022 2097.04713 18.86007 2346.22166 DYNA INTERN> 696.39863 901.68334 0.00000 389.47434 304.21808 DYNA EXTERN> -1840.76649 -3739.84126 0.00000 -2528.83066 0.00000 DYNA PRESS> 0.00000 -1564.14778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 354400 708.80000 -3779.71029 2037.95373 -5817.66402 298.68792 DYNA PROP> 21.47207 -3761.19197 2097.04713 18.51832 2346.22166 DYNA INTERN> 696.39863 901.68334 0.00000 389.47434 304.21808 DYNA EXTERN> -1840.76649 -3739.84126 0.00000 -2528.83066 0.00000 DYNA PRESS> 0.00000 -1564.14778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354400 UPDECI: Nonbond update at step 354420 UPDECI: Nonbond update at step 354440 UPDECI: Nonbond update at step 354460 UPDECI: Nonbond update at step 354480 DYNA> 354500 709.00000 -3779.07058 2004.00407 -5783.07465 293.71217 DYNA PROP> 21.54459 -3760.82900 2063.49270 18.24157 2718.68179 DYNA INTERN> 676.01906 938.36261 0.00000 388.65897 337.07867 DYNA EXTERN> -1851.57708 -3747.02106 0.00000 -2524.59583 0.00000 DYNA PRESS> 0.00000 -1812.45453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354500 UPDECI: Nonbond update at step 354520 UPDECI: Nonbond update at step 354540 UPDECI: Nonbond update at step 354560 UPDECI: Nonbond update at step 354580 DYNA> 354600 709.20000 -3779.82614 2021.99725 -5801.82340 296.34929 DYNA PROP> 21.19193 -3760.59278 2079.92834 19.23336 2592.33805 DYNA INTERN> 697.15222 948.56370 0.00000 378.52619 322.19014 DYNA EXTERN> -1901.01073 -3725.43962 0.00000 -2521.80528 0.00000 DYNA PRESS> 0.00000 -1728.22536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 354600 709.20000 -3779.82614 2021.99725 -5801.82340 296.34929 DYNA PROP> 21.19193 -3758.93221 2079.92834 20.89394 2592.33805 DYNA INTERN> 697.15222 948.56370 0.00000 378.52619 322.19014 DYNA EXTERN> -1901.01073 -3725.43962 0.00000 -2521.80528 0.00000 DYNA PRESS> 0.00000 -1728.22536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354600 UPDECI: Nonbond update at step 354620 UPDECI: Nonbond update at step 354640 UPDECI: Nonbond update at step 354660 UPDECI: Nonbond update at step 354680 DYNA> 354700 709.40000 -3779.14764 2061.46121 -5840.60886 302.13324 DYNA PROP> 21.23138 -3761.32727 2120.54045 17.82037 1972.46969 DYNA INTERN> 645.79859 992.30998 0.00000 377.82663 302.46784 DYNA EXTERN> -1882.41204 -3747.93770 0.00000 -2528.66216 0.00000 DYNA PRESS> 0.00000 -1314.97979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354700 UPDECI: Nonbond update at step 354720 UPDECI: Nonbond update at step 354740 UPDECI: Nonbond update at step 354760 UPDECI: Nonbond update at step 354780 DYNA> 354800 709.60000 -3779.08268 2037.49734 -5816.58002 298.62103 DYNA PROP> 21.45595 -3761.23047 2096.93673 17.85221 1833.00958 DYNA INTERN> 685.21840 930.33589 0.00000 396.29780 297.71651 DYNA EXTERN> -1867.84314 -3727.64371 0.00000 -2530.66176 0.00000 DYNA PRESS> 0.00000 -1222.00639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 354800 709.60000 -3779.08268 2037.49734 -5816.58002 298.62103 DYNA PROP> 21.45595 -3760.38790 2096.93673 18.69478 1833.00958 DYNA INTERN> 685.21840 930.33589 0.00000 396.29780 297.71651 DYNA EXTERN> -1867.84314 -3727.64371 0.00000 -2530.66176 0.00000 DYNA PRESS> 0.00000 -1222.00639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354800 UPDECI: Nonbond update at step 354820 UPDECI: Nonbond update at step 354840 UPDECI: Nonbond update at step 354860 UPDECI: Nonbond update at step 354880 DYNA> 354900 709.80000 -3781.80150 2111.70525 -5893.50675 309.49714 DYNA PROP> 21.15047 -3760.67473 2169.18637 21.12677 1897.12163 DYNA INTERN> 656.04391 913.24577 0.00000 393.74841 272.44920 DYNA EXTERN> -1848.15279 -3752.83801 0.00000 -2528.00325 0.00000 DYNA PRESS> 0.00000 -1264.74775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 354900 UPDECI: Nonbond update at step 354920 UPDECI: Nonbond update at step 354940 UPDECI: Nonbond update at step 354960 UPDECI: Nonbond update at step 354980 DYNA> 355000 710.00000 -3780.90449 2076.83522 -5857.73971 304.38649 DYNA PROP> 21.28552 -3760.84515 2135.33499 20.05933 2894.18880 DYNA INTERN> 663.12040 921.74574 0.00000 378.57792 309.36361 DYNA EXTERN> -1886.53498 -3707.98210 0.00000 -2536.03030 0.00000 DYNA PRESS> 0.00000 -1929.45920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 710.00000 -3779.96914 2049.71736 -5829.68650 300.41203 AVER PROP> 21.29594 -3760.49587 2108.14692 19.47328 2092.61415 AVER INTERN> 669.78183 941.64964 0.00000 381.74263 309.51388 AVER EXTERN> -1867.07339 -3739.89525 0.00000 -2525.40582 0.00000 AVER PRESS> 0.00000 -1395.07610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 710.00000 1.18359 25.06182 25.76460 3.67313 FLUC PROP> 0.22652 0.53104 24.39819 1.18678 702.15120 FLUC INTERN> 18.24327 22.21910 0.00000 15.99584 13.15216 FLUC EXTERN> 17.49256 19.70356 0.00000 7.01138 0.00000 FLUC PRESS> 0.00000 468.10080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.27679715E-03 -1.27679715E-03 E AT STEP 0 : -3759.8568 -3759.8568 CORR. COEFFICIENT : -0.69406694 -0.69406694 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 355000 710.00000 -3780.90449 2076.83522 -5857.73971 304.38649 DYNA PROP> 21.28552 -3767.85459 2135.33499 13.04990 2894.18880 DYNA INTERN> 663.12040 921.74574 0.00000 378.57792 309.36361 DYNA EXTERN> -1886.53498 -3707.98210 0.00000 -2536.03030 0.00000 DYNA PRESS> 0.00000 -1929.45920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355000 UPDECI: Nonbond update at step 355020 UPDECI: Nonbond update at step 355040 UPDECI: Nonbond update at step 355060 UPDECI: Nonbond update at step 355080 DYNA> 355100 710.20000 -3778.71186 2006.89647 -5785.60833 294.13608 DYNA PROP> 21.54261 -3760.75792 2067.31369 17.95394 1656.78935 DYNA INTERN> 669.73106 970.52497 0.00000 402.83230 319.26833 DYNA EXTERN> -1874.13714 -3749.78711 0.00000 -2524.04074 0.00000 DYNA PRESS> 0.00000 -1104.52623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355100 UPDECI: Nonbond update at step 355120 UPDECI: Nonbond update at step 355140 UPDECI: Nonbond update at step 355160 UPDECI: Nonbond update at step 355180 DYNA> 355200 710.40000 -3780.21000 2010.27017 -5790.48017 294.63054 DYNA PROP> 21.50154 -3760.76673 2069.81622 19.44328 1793.28324 DYNA INTERN> 673.80902 922.34762 0.00000 367.15552 329.63453 DYNA EXTERN> -1870.58624 -3708.85371 0.00000 -2503.98691 0.00000 DYNA PRESS> 0.00000 -1195.52216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 355200 710.40000 -3780.21000 2010.27017 -5790.48017 294.63054 DYNA PROP> 21.50154 -3766.47637 2069.81622 13.73363 1793.28324 DYNA INTERN> 673.80902 922.34762 0.00000 367.15552 329.63453 DYNA EXTERN> -1870.58624 -3708.85371 0.00000 -2503.98691 0.00000 DYNA PRESS> 0.00000 -1195.52216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355200 UPDECI: Nonbond update at step 355220 UPDECI: Nonbond update at step 355240 UPDECI: Nonbond update at step 355260 UPDECI: Nonbond update at step 355280 DYNA> 355300 710.60000 -3778.46755 2059.10358 -5837.57113 301.78770 DYNA PROP> 21.53823 -3760.17899 2118.98414 18.28856 1554.89036 DYNA INTERN> 673.84451 891.98116 0.00000 373.59924 301.34586 DYNA EXTERN> -1841.69521 -3738.96815 0.00000 -2497.67855 0.00000 DYNA PRESS> 0.00000 -1036.59357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355300 UPDECI: Nonbond update at step 355320 UPDECI: Nonbond update at step 355340 UPDECI: Nonbond update at step 355360 UPDECI: Nonbond update at step 355380 DYNA> 355400 710.80000 -3778.79311 2056.98032 -5835.77343 301.47651 DYNA PROP> 21.25010 -3759.01929 2115.50339 19.77382 2475.34000 DYNA INTERN> 691.17013 909.94465 0.00000 370.22699 314.68657 DYNA EXTERN> -1879.45550 -3743.88900 0.00000 -2498.45727 0.00000 DYNA PRESS> 0.00000 -1650.22667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 355400 710.80000 -3778.79311 2056.98032 -5835.77343 301.47651 DYNA PROP> 21.25010 -3766.27183 2115.50339 12.52128 2475.34000 DYNA INTERN> 691.17013 909.94465 0.00000 370.22699 314.68657 DYNA EXTERN> -1879.45550 -3743.88900 0.00000 -2498.45727 0.00000 DYNA PRESS> 0.00000 -1650.22667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355400 UPDECI: Nonbond update at step 355420 UPDECI: Nonbond update at step 355440 UPDECI: Nonbond update at step 355460 UPDECI: Nonbond update at step 355480 DYNA> 355500 711.00000 -3778.91324 2068.81761 -5847.73085 303.21141 DYNA PROP> 21.38480 -3759.43869 2127.43135 19.47455 1617.81938 DYNA INTERN> 662.01500 922.63960 0.00000 383.31199 301.34589 DYNA EXTERN> -1851.58071 -3752.56742 0.00000 -2512.89520 0.00000 DYNA PRESS> 0.00000 -1078.54625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355500 UPDECI: Nonbond update at step 355520 UPDECI: Nonbond update at step 355540 UPDECI: Nonbond update at step 355560 UPDECI: Nonbond update at step 355580 DYNA> 355600 711.20000 -3779.10588 2042.42262 -5821.52850 299.34289 DYNA PROP> 21.51698 -3759.39742 2101.25193 19.70846 2319.13072 DYNA INTERN> 684.17959 907.89183 0.00000 391.96302 324.66835 DYNA EXTERN> -1887.34382 -3723.76477 0.00000 -2519.12269 0.00000 DYNA PRESS> 0.00000 -1546.08715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 355600 711.20000 -3779.10588 2042.42262 -5821.52850 299.34289 DYNA PROP> 21.51698 -3753.12081 2101.25193 25.98507 2319.13072 DYNA INTERN> 684.17959 907.89183 0.00000 391.96302 324.66835 DYNA EXTERN> -1887.34382 -3723.76477 0.00000 -2519.12269 0.00000 DYNA PRESS> 0.00000 -1546.08715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355600 UPDECI: Nonbond update at step 355620 UPDECI: Nonbond update at step 355640 UPDECI: Nonbond update at step 355660 UPDECI: Nonbond update at step 355680 DYNA> 355700 711.40000 -3780.96206 2069.84265 -5850.80471 303.36164 DYNA PROP> 21.16743 -3759.55232 2127.59786 21.40974 1001.86940 DYNA INTERN> 648.44001 955.32783 0.00000 389.14095 289.90272 DYNA EXTERN> -1892.48313 -3720.59229 0.00000 -2520.54080 0.00000 DYNA PRESS> 0.00000 -667.91293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355700 UPDECI: Nonbond update at step 355720 UPDECI: Nonbond update at step 355740 UPDECI: Nonbond update at step 355760 UPDECI: Nonbond update at step 355780 DYNA> 355800 711.60000 -3779.14181 2047.30871 -5826.45051 300.05901 DYNA PROP> 21.59585 -3759.91190 2107.51014 19.22990 1395.30708 DYNA INTERN> 661.70545 964.02335 0.00000 388.01951 283.80284 DYNA EXTERN> -1863.85041 -3742.66544 0.00000 -2517.48580 0.00000 DYNA PRESS> 0.00000 -930.20472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 355800 711.60000 -3779.14181 2047.30871 -5826.45051 300.05901 DYNA PROP> 21.59585 -3758.90384 2107.51014 20.23796 1395.30708 DYNA INTERN> 661.70545 964.02335 0.00000 388.01951 283.80284 DYNA EXTERN> -1863.85041 -3742.66544 0.00000 -2517.48580 0.00000 DYNA PRESS> 0.00000 -930.20472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355800 UPDECI: Nonbond update at step 355820 UPDECI: Nonbond update at step 355840 UPDECI: Nonbond update at step 355860 UPDECI: Nonbond update at step 355880 DYNA> 355900 711.80000 -3779.01720 2028.62195 -5807.63916 297.32023 DYNA PROP> 21.28937 -3759.69969 2088.06940 19.31751 1827.77494 DYNA INTERN> 662.56353 959.09969 0.00000 397.34366 304.40911 DYNA EXTERN> -1880.82532 -3725.38454 0.00000 -2524.84530 0.00000 DYNA PRESS> 0.00000 -1218.51663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 355900 UPDECI: Nonbond update at step 355920 UPDECI: Nonbond update at step 355940 UPDECI: Nonbond update at step 355960 UPDECI: Nonbond update at step 355980 DYNA> 356000 712.00000 -3777.37915 2025.00258 -5802.38173 296.78976 DYNA PROP> 21.77568 -3759.50363 2086.24917 17.87551 1587.64410 DYNA INTERN> 679.00383 927.09875 0.00000 387.61193 288.50596 DYNA EXTERN> -1837.65816 -3726.89501 0.00000 -2520.04902 0.00000 DYNA PRESS> 0.00000 -1058.42940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 712.00000 -3779.37912 2041.77263 -5821.15175 299.24763 AVER PROP> 21.38515 -3759.71853 2100.75241 19.66059 2068.70145 AVER INTERN> 672.12638 935.59915 0.00000 388.62893 309.52363 AVER EXTERN> -1881.58534 -3730.31527 0.00000 -2515.12924 0.00000 AVER PRESS> 0.00000 -1379.13430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 712.00000 1.19978 24.65968 25.34019 3.61419 FLUC PROP> 0.22260 0.46741 23.94661 1.20663 713.34199 FLUC INTERN> 16.83956 21.43000 0.00000 11.20703 12.27422 FLUC EXTERN> 18.13066 17.44517 0.00000 10.88498 0.00000 FLUC PRESS> 0.00000 475.56133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.31324605E-04 8.31324605E-04 E AT STEP 0 : -3760.1346 -3760.1346 CORR. COEFFICIENT : 0.51342649 0.51342649 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 356000 712.00000 -3777.37915 2025.00258 -5802.38173 296.78976 DYNA PROP> 21.77568 -3755.15635 2086.24917 22.22280 1587.64410 DYNA INTERN> 679.00383 927.09875 0.00000 387.61193 288.50596 DYNA EXTERN> -1837.65816 -3726.89501 0.00000 -2520.04902 0.00000 DYNA PRESS> 0.00000 -1058.42940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356000 UPDECI: Nonbond update at step 356020 UPDECI: Nonbond update at step 356040 UPDECI: Nonbond update at step 356060 UPDECI: Nonbond update at step 356080 DYNA> 356100 712.20000 -3777.86422 2048.26936 -5826.13357 300.19980 DYNA PROP> 21.45379 -3758.85526 2107.96606 19.00895 2978.52061 DYNA INTERN> 691.99690 947.57760 0.00000 385.33811 298.93141 DYNA EXTERN> -1871.45461 -3756.94275 0.00000 -2521.58023 0.00000 DYNA PRESS> 0.00000 -1985.68041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356100 UPDECI: Nonbond update at step 356120 UPDECI: Nonbond update at step 356140 UPDECI: Nonbond update at step 356160 UPDECI: Nonbond update at step 356180 DYNA> 356200 712.40000 -3778.76563 2035.00893 -5813.77456 298.25632 DYNA PROP> 21.12837 -3758.02959 2092.32335 20.73604 2931.31181 DYNA INTERN> 679.47752 937.01524 0.00000 394.79192 312.62463 DYNA EXTERN> -1877.74646 -3734.28055 0.00000 -2525.65685 0.00000 DYNA PRESS> 0.00000 -1954.20787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 356200 712.40000 -3778.76563 2035.00893 -5813.77456 298.25632 DYNA PROP> 21.12837 -3760.42552 2092.32335 18.34011 2931.31181 DYNA INTERN> 679.47752 937.01524 0.00000 394.79192 312.62463 DYNA EXTERN> -1877.74646 -3734.28055 0.00000 -2525.65685 0.00000 DYNA PRESS> 0.00000 -1954.20787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356200 UPDECI: Nonbond update at step 356220 UPDECI: Nonbond update at step 356240 UPDECI: Nonbond update at step 356260 UPDECI: Nonbond update at step 356280 DYNA> 356300 712.60000 -3778.05035 2089.99690 -5868.04725 306.31550 DYNA PROP> 21.34061 -3758.48919 2148.77998 19.56116 2280.74044 DYNA INTERN> 686.63615 923.05645 0.00000 383.67881 299.54004 DYNA EXTERN> -1868.70889 -3770.81413 0.00000 -2521.43568 0.00000 DYNA PRESS> 0.00000 -1520.49362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356300 UPDECI: Nonbond update at step 356320 UPDECI: Nonbond update at step 356340 UPDECI: Nonbond update at step 356360 UPDECI: Nonbond update at step 356380 DYNA> 356400 712.80000 -3778.20528 2051.78083 -5829.98610 300.71445 DYNA PROP> 21.33313 -3759.09492 2110.57524 19.11036 1591.72103 DYNA INTERN> 678.17271 961.34938 0.00000 393.98830 282.05278 DYNA EXTERN> -1854.27309 -3764.23866 0.00000 -2527.03752 0.00000 DYNA PRESS> 0.00000 -1061.14735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 356400 712.80000 -3778.20528 2051.78083 -5829.98610 300.71445 DYNA PROP> 21.33313 -3755.33164 2110.57524 22.87364 1591.72103 DYNA INTERN> 678.17271 961.34938 0.00000 393.98830 282.05278 DYNA EXTERN> -1854.27309 -3764.23866 0.00000 -2527.03752 0.00000 DYNA PRESS> 0.00000 -1061.14735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356400 UPDECI: Nonbond update at step 356420 UPDECI: Nonbond update at step 356440 UPDECI: Nonbond update at step 356460 UPDECI: Nonbond update at step 356480 DYNA> 356500 713.00000 -3778.97752 2049.32963 -5828.30715 300.35520 DYNA PROP> 21.37736 -3759.85136 2108.23865 19.12616 916.00346 DYNA INTERN> 667.53822 958.49258 0.00000 358.10507 319.49884 DYNA EXTERN> -1838.29798 -3754.18875 0.00000 -2539.45512 0.00000 DYNA PRESS> 0.00000 -610.66897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356500 UPDECI: Nonbond update at step 356520 UPDECI: Nonbond update at step 356540 UPDECI: Nonbond update at step 356560 UPDECI: Nonbond update at step 356580 DYNA> 356600 713.20000 -3779.88520 2080.79258 -5860.67778 304.96649 DYNA PROP> 21.07916 -3758.95244 2138.05941 20.93277 3435.05121 DYNA INTERN> 678.70487 941.10060 0.00000 392.63320 253.48064 DYNA EXTERN> -1876.48429 -3716.98987 0.00000 -2533.12293 0.00000 DYNA PRESS> 0.00000 -2290.03414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 356600 713.20000 -3779.88520 2080.79258 -5860.67778 304.96649 DYNA PROP> 21.07916 -3753.06458 2138.05941 26.82062 3435.05121 DYNA INTERN> 678.70487 941.10060 0.00000 392.63320 253.48064 DYNA EXTERN> -1876.48429 -3716.98987 0.00000 -2533.12293 0.00000 DYNA PRESS> 0.00000 -2290.03414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356600 UPDECI: Nonbond update at step 356620 UPDECI: Nonbond update at step 356640 UPDECI: Nonbond update at step 356660 UPDECI: Nonbond update at step 356680 DYNA> 356700 713.40000 -3779.46724 2083.09108 -5862.55832 305.30337 DYNA PROP> 20.92249 -3758.86026 2139.84360 20.60698 2028.26995 DYNA INTERN> 647.82829 912.30231 0.00000 382.97569 305.63006 DYNA EXTERN> -1866.02490 -3725.61649 0.00000 -2519.65326 0.00000 DYNA PRESS> 0.00000 -1352.17997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356700 UPDECI: Nonbond update at step 356720 UPDECI: Nonbond update at step 356740 UPDECI: Nonbond update at step 356760 UPDECI: Nonbond update at step 356780 DYNA> 356800 713.60000 -3778.91666 2086.14862 -5865.06527 305.75149 DYNA PROP> 21.02285 -3758.18894 2143.13461 20.72772 1927.36525 DYNA INTERN> 651.85979 928.50448 0.00000 411.91224 289.31056 DYNA EXTERN> -1889.84691 -3743.40124 0.00000 -2513.40420 0.00000 DYNA PRESS> 0.00000 -1284.91017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 356800 713.60000 -3778.91666 2086.14862 -5865.06527 305.75149 DYNA PROP> 21.02285 -3761.60538 2143.13461 17.31128 1927.36525 DYNA INTERN> 651.85979 928.50448 0.00000 411.91224 289.31056 DYNA EXTERN> -1889.84691 -3743.40124 0.00000 -2513.40420 0.00000 DYNA PRESS> 0.00000 -1284.91017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356800 UPDECI: Nonbond update at step 356820 UPDECI: Nonbond update at step 356840 UPDECI: Nonbond update at step 356860 UPDECI: Nonbond update at step 356880 DYNA> 356900 713.80000 -3777.72297 2036.65171 -5814.37467 298.49709 DYNA PROP> 21.27091 -3757.91618 2094.43336 19.80679 1843.37877 DYNA INTERN> 682.78566 966.07854 0.00000 368.66831 313.22387 DYNA EXTERN> -1894.15311 -3746.43115 0.00000 -2504.54680 0.00000 DYNA PRESS> 0.00000 -1228.91918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 356900 UPDECI: Nonbond update at step 356920 UPDECI: Nonbond update at step 356940 UPDECI: Nonbond update at step 356960 UPDECI: Nonbond update at step 356980 DYNA> 357000 714.00000 -3776.18651 2030.56040 -5806.74691 297.60433 DYNA PROP> 21.24910 -3758.10439 2089.89878 18.08212 1521.50712 DYNA INTERN> 660.19117 956.06474 0.00000 395.78831 308.65617 DYNA EXTERN> -1902.58295 -3719.11457 0.00000 -2505.74978 0.00000 DYNA PRESS> 0.00000 -1014.33808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 714.00000 -3778.17969 2054.92135 -5833.10104 301.17474 AVER PROP> 21.27345 -3758.67289 2113.44370 19.50680 2111.55314 AVER INTERN> 667.93026 945.73623 0.00000 387.08883 305.02376 AVER EXTERN> -1870.11875 -3746.77083 0.00000 -2521.99054 0.00000 AVER PRESS> 0.00000 -1407.70210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 714.00000 1.37257 25.83985 26.67425 3.78716 FLUC PROP> 0.26366 0.54110 25.05856 1.35901 728.11181 FLUC INTERN> 19.34107 19.98836 0.00000 14.07828 12.88962 FLUC EXTERN> 22.91119 18.12194 0.00000 10.53876 0.00000 FLUC PRESS> 0.00000 485.40787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.94059867E-04 5.94059867E-04 E AT STEP 0 : -3758.9702 -3758.9702 CORR. COEFFICIENT : 0.31693095 0.31693095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 357000 714.00000 -3776.18651 2030.56040 -5806.74691 297.60433 DYNA PROP> 21.24910 -3757.27212 2089.89878 18.91438 1521.50712 DYNA INTERN> 660.19117 956.06474 0.00000 395.78831 308.65617 DYNA EXTERN> -1902.58295 -3719.11457 0.00000 -2505.74978 0.00000 DYNA PRESS> 0.00000 -1014.33808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357000 UPDECI: Nonbond update at step 357020 UPDECI: Nonbond update at step 357040 UPDECI: Nonbond update at step 357060 UPDECI: Nonbond update at step 357080 DYNA> 357100 714.20000 -3778.69259 2047.25468 -5825.94727 300.05109 DYNA PROP> 20.89057 -3757.62282 2104.48862 21.06977 2043.22648 DYNA INTERN> 676.47236 950.75426 0.00000 387.44530 294.13296 DYNA EXTERN> -1893.24855 -3728.25500 0.00000 -2513.24859 0.00000 DYNA PRESS> 0.00000 -1362.15098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357100 UPDECI: Nonbond update at step 357120 UPDECI: Nonbond update at step 357140 UPDECI: Nonbond update at step 357160 UPDECI: Nonbond update at step 357180 DYNA> 357200 714.40000 -3775.86098 1980.06181 -5755.92278 290.20312 DYNA PROP> 21.45513 -3758.23006 2039.55595 17.63091 1661.58743 DYNA INTERN> 667.97799 980.18282 0.00000 390.79513 302.37332 DYNA EXTERN> -1856.05258 -3721.01633 0.00000 -2520.18313 0.00000 DYNA PRESS> 0.00000 -1107.72495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 357200 714.40000 -3775.86098 1980.06181 -5755.92278 290.20312 DYNA PROP> 21.45513 -3762.48771 2039.55595 13.37327 1661.58743 DYNA INTERN> 667.97799 980.18282 0.00000 390.79513 302.37332 DYNA EXTERN> -1856.05258 -3721.01633 0.00000 -2520.18313 0.00000 DYNA PRESS> 0.00000 -1107.72495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357200 UPDECI: Nonbond update at step 357220 UPDECI: Nonbond update at step 357240 UPDECI: Nonbond update at step 357260 UPDECI: Nonbond update at step 357280 DYNA> 357300 714.60000 -3778.03901 2082.44535 -5860.48436 305.20873 DYNA PROP> 21.30047 -3758.08252 2139.95292 19.95649 2904.33593 DYNA INTERN> 677.69939 906.79857 0.00000 416.16273 292.38607 DYNA EXTERN> -1909.78692 -3714.90554 0.00000 -2528.83866 0.00000 DYNA PRESS> 0.00000 -1936.22395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357300 UPDECI: Nonbond update at step 357320 UPDECI: Nonbond update at step 357340 UPDECI: Nonbond update at step 357360 UPDECI: Nonbond update at step 357380 DYNA> 357400 714.80000 -3777.47141 2074.08496 -5851.55637 303.98341 DYNA PROP> 21.04251 -3757.48806 2131.54650 19.98335 2673.08122 DYNA INTERN> 643.27503 948.73156 0.00000 389.10992 316.53156 DYNA EXTERN> -1887.95745 -3735.65881 0.00000 -2525.58818 0.00000 DYNA PRESS> 0.00000 -1782.05415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 357400 714.80000 -3777.47141 2074.08496 -5851.55637 303.98341 DYNA PROP> 21.04251 -3767.30644 2131.54650 10.16498 2673.08122 DYNA INTERN> 643.27503 948.73156 0.00000 389.10992 316.53156 DYNA EXTERN> -1887.95745 -3735.65881 0.00000 -2525.58818 0.00000 DYNA PRESS> 0.00000 -1782.05415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357400 UPDECI: Nonbond update at step 357420 UPDECI: Nonbond update at step 357440 UPDECI: Nonbond update at step 357460 UPDECI: Nonbond update at step 357480 DYNA> 357500 715.00000 -3776.34615 2039.80550 -5816.15164 298.95932 DYNA PROP> 21.39699 -3757.60674 2097.98005 18.73941 2374.94130 DYNA INTERN> 680.85621 950.58743 0.00000 380.87678 284.27394 DYNA EXTERN> -1865.15268 -3730.77361 0.00000 -2516.81972 0.00000 DYNA PRESS> 0.00000 -1583.29420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357500 UPDECI: Nonbond update at step 357520 UPDECI: Nonbond update at step 357540 UPDECI: Nonbond update at step 357560 UPDECI: Nonbond update at step 357580 DYNA> 357600 715.20000 -3778.01510 2065.66827 -5843.68337 302.74984 DYNA PROP> 20.82873 -3757.12967 2122.13989 20.88542 2648.92761 DYNA INTERN> 655.67124 959.39543 0.00000 389.92543 293.56446 DYNA EXTERN> -1887.34761 -3742.25228 0.00000 -2512.64004 0.00000 DYNA PRESS> 0.00000 -1765.95174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 357600 715.20000 -3778.01510 2065.66827 -5843.68337 302.74984 DYNA PROP> 20.82873 -3756.88686 2122.13989 21.12823 2648.92761 DYNA INTERN> 655.67124 959.39543 0.00000 389.92543 293.56446 DYNA EXTERN> -1887.34761 -3742.25228 0.00000 -2512.64004 0.00000 DYNA PRESS> 0.00000 -1765.95174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357600 UPDECI: Nonbond update at step 357620 UPDECI: Nonbond update at step 357640 UPDECI: Nonbond update at step 357660 UPDECI: Nonbond update at step 357680 DYNA> 357700 715.40000 -3776.21192 2029.11198 -5805.32389 297.39205 DYNA PROP> 21.05802 -3757.23749 2087.20722 18.97442 2213.00118 DYNA INTERN> 659.85182 929.05380 0.00000 412.56313 302.46426 DYNA EXTERN> -1848.83961 -3744.01223 0.00000 -2516.40508 0.00000 DYNA PRESS> 0.00000 -1475.33412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357700 UPDECI: Nonbond update at step 357720 UPDECI: Nonbond update at step 357740 UPDECI: Nonbond update at step 357760 UPDECI: Nonbond update at step 357780 DYNA> 357800 715.60000 -3776.73231 2046.48229 -5823.21460 299.93789 DYNA PROP> 21.37423 -3758.06522 2105.59574 18.66709 3621.40049 DYNA INTERN> 701.65978 942.81713 0.00000 386.93079 291.31494 DYNA EXTERN> -1876.57491 -3741.94694 0.00000 -2527.41538 0.00000 DYNA PRESS> 0.00000 -2414.26699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 357800 715.60000 -3776.73231 2046.48229 -5823.21460 299.93789 DYNA PROP> 21.37423 -3755.10731 2105.59574 21.62500 3621.40049 DYNA INTERN> 701.65978 942.81713 0.00000 386.93079 291.31494 DYNA EXTERN> -1876.57491 -3741.94694 0.00000 -2527.41538 0.00000 DYNA PRESS> 0.00000 -2414.26699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357800 UPDECI: Nonbond update at step 357820 UPDECI: Nonbond update at step 357840 UPDECI: Nonbond update at step 357860 UPDECI: Nonbond update at step 357880 DYNA> 357900 715.80000 -3776.95342 2116.52558 -5893.47900 310.20362 DYNA PROP> 20.89631 -3756.76661 2173.85377 20.18681 2540.74403 DYNA INTERN> 652.99029 906.32576 0.00000 377.70409 309.51177 DYNA EXTERN> -1884.31427 -3741.72888 0.00000 -2513.96775 0.00000 DYNA PRESS> 0.00000 -1693.82935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 357900 UPDECI: Nonbond update at step 357920 UPDECI: Nonbond update at step 357940 UPDECI: Nonbond update at step 357960 UPDECI: Nonbond update at step 357980 DYNA> 358000 716.00000 -3777.76972 2068.66866 -5846.43838 303.18958 DYNA PROP> 20.78470 -3756.61952 2125.36323 21.15020 661.98332 DYNA INTERN> 646.15865 944.70152 0.00000 388.57783 311.56304 DYNA EXTERN> -1862.81806 -3778.22239 0.00000 -2496.39896 0.00000 DYNA PRESS> 0.00000 -441.32221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 716.00000 -3776.83986 2046.99024 -5823.83010 300.01233 AVER PROP> 21.15890 -3757.48107 2105.06783 19.35880 2156.47529 AVER INTERN> 662.96673 945.31475 0.00000 392.25885 307.47268 AVER EXTERN> -1877.79425 -3736.46633 0.00000 -2517.58253 0.00000 AVER PRESS> 0.00000 -1437.65020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 716.00000 1.15562 27.32674 27.93426 4.00508 FLUC PROP> 0.21560 0.44933 26.78414 1.15234 716.92367 FLUC INTERN> 18.22671 22.70150 0.00000 14.40722 12.31109 FLUC EXTERN> 18.17014 16.72873 0.00000 7.29252 0.00000 FLUC PRESS> 0.00000 477.94912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03209951E-03 1.03209951E-03 E AT STEP 0 : -3757.9976 -3757.9976 CORR. COEFFICIENT : 0.66308090 0.66308090 VELOCITIES HAVE BEEN SCALED - 0.99285 OLD TEMPERATURE - 303.1896 NEW TEMPERATURE - 298.8683 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608940E-02 -1.12755508E-02 52.139418 VELOCITY : 7.99063359E-14 2.72509563E-14 1.86321764E-04 ANGULAR MOMENTUM : 2.0218398 -26.819624 1.09781129E-08 KINETIC ENERGY : 4.91927633E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 358000 716.00000 -3807.25420 2039.18417 -5846.43838 298.86826 DYNA PROP> 20.78470 -3788.35590 2095.86974 18.89830 658.22603 DYNA INTERN> 646.15865 944.70152 0.00000 388.57783 311.56304 DYNA EXTERN> -1862.81806 -3778.22239 0.00000 -2496.39896 0.00000 DYNA PRESS> 0.00000 -438.81735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358000 UPDECI: Nonbond update at step 358020 UPDECI: Nonbond update at step 358040 UPDECI: Nonbond update at step 358060 UPDECI: Nonbond update at step 358080 DYNA> 358100 716.20000 -3804.82652 2024.75146 -5829.57798 296.75296 DYNA PROP> 21.31698 -3786.37052 2083.48892 18.45600 2189.14839 DYNA INTERN> 670.32607 962.62996 0.00000 385.42416 284.12512 DYNA EXTERN> -1895.09966 -3733.55595 0.00000 -2503.42769 0.00000 DYNA PRESS> 0.00000 -1459.43226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358100 UPDECI: Nonbond update at step 358120 UPDECI: Nonbond update at step 358140 UPDECI: Nonbond update at step 358160 UPDECI: Nonbond update at step 358180 DYNA> 358200 716.40000 -3804.88152 2029.70037 -5834.58189 297.47828 DYNA PROP> 21.21270 -3786.10356 2087.71137 18.77796 1529.88058 DYNA INTERN> 658.59495 932.40138 0.00000 391.59776 314.15577 DYNA EXTERN> -1854.33118 -3784.95760 0.00000 -2492.04298 0.00000 DYNA PRESS> 0.00000 -1019.92039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 358200 716.40000 -3804.88152 2029.70037 -5834.58189 297.47828 DYNA PROP> 21.21270 -3791.14186 2087.71137 13.73966 1529.88058 DYNA INTERN> 658.59495 932.40138 0.00000 391.59776 314.15577 DYNA EXTERN> -1854.33118 -3784.95760 0.00000 -2492.04298 0.00000 DYNA PRESS> 0.00000 -1019.92039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358200 UPDECI: Nonbond update at step 358220 UPDECI: Nonbond update at step 358240 UPDECI: Nonbond update at step 358260 UPDECI: Nonbond update at step 358280 DYNA> 358300 716.60000 -3804.47131 2015.12696 -5819.59827 295.34237 DYNA PROP> 21.20844 -3785.80418 2073.51165 18.66713 1140.46354 DYNA INTERN> 650.42957 937.80161 0.00000 372.82113 308.83101 DYNA EXTERN> -1883.43192 -3706.66854 0.00000 -2499.38113 0.00000 DYNA PRESS> 0.00000 -760.30902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358300 UPDECI: Nonbond update at step 358320 UPDECI: Nonbond update at step 358340 UPDECI: Nonbond update at step 358360 UPDECI: Nonbond update at step 358380 DYNA> 358400 716.80000 -3805.52412 2004.87456 -5810.39868 293.83975 DYNA PROP> 21.12830 -3787.05284 2063.26346 18.47128 2046.25306 DYNA INTERN> 675.67699 959.50373 0.00000 395.75668 290.26069 DYNA EXTERN> -1886.75415 -3736.40200 0.00000 -2508.44062 0.00000 DYNA PRESS> 0.00000 -1364.16871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 358400 716.80000 -3805.52412 2004.87456 -5810.39868 293.83975 DYNA PROP> 21.12830 -3784.71401 2063.26346 20.81011 2046.25306 DYNA INTERN> 675.67699 959.50373 0.00000 395.75668 290.26069 DYNA EXTERN> -1886.75415 -3736.40200 0.00000 -2508.44062 0.00000 DYNA PRESS> 0.00000 -1364.16871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358400 UPDECI: Nonbond update at step 358420 UPDECI: Nonbond update at step 358440 UPDECI: Nonbond update at step 358460 UPDECI: Nonbond update at step 358480 DYNA> 358500 717.00000 -3806.06434 2029.35948 -5835.42383 297.42832 DYNA PROP> 20.98363 -3786.22835 2086.95869 19.83599 904.68506 DYNA INTERN> 642.58070 920.49348 0.00000 416.74596 299.73244 DYNA EXTERN> -1868.06309 -3742.15416 0.00000 -2504.75916 0.00000 DYNA PRESS> 0.00000 -603.12337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358500 UPDECI: Nonbond update at step 358520 UPDECI: Nonbond update at step 358540 UPDECI: Nonbond update at step 358560 UPDECI: Nonbond update at step 358580 DYNA> 358600 717.20000 -3805.58376 2042.27008 -5847.85384 299.32053 DYNA PROP> 20.98390 -3786.23055 2100.35910 19.35322 1832.97732 DYNA INTERN> 637.31462 958.89269 0.00000 392.07395 300.32635 DYNA EXTERN> -1883.08769 -3757.39475 0.00000 -2495.97900 0.00000 DYNA PRESS> 0.00000 -1221.98488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 358600 717.20000 -3805.58376 2042.27008 -5847.85384 299.32053 DYNA PROP> 20.98390 -3787.19799 2100.35910 18.38577 1832.97732 DYNA INTERN> 637.31462 958.89269 0.00000 392.07395 300.32635 DYNA EXTERN> -1883.08769 -3757.39475 0.00000 -2495.97900 0.00000 DYNA PRESS> 0.00000 -1221.98488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358600 UPDECI: Nonbond update at step 358620 UPDECI: Nonbond update at step 358640 UPDECI: Nonbond update at step 358660 UPDECI: Nonbond update at step 358680 DYNA> 358700 717.40000 -3805.71156 2034.47554 -5840.18710 298.17815 DYNA PROP> 21.10108 -3785.86464 2092.31467 19.84693 2144.64200 DYNA INTERN> 650.36616 927.60356 0.00000 403.32767 322.56440 DYNA EXTERN> -1861.96893 -3785.60002 0.00000 -2496.47993 0.00000 DYNA PRESS> 0.00000 -1429.76133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358700 UPDECI: Nonbond update at step 358720 UPDECI: Nonbond update at step 358740 UPDECI: Nonbond update at step 358760 UPDECI: Nonbond update at step 358780 DYNA> 358800 717.60000 -3804.98890 1986.67385 -5791.66275 291.17220 DYNA PROP> 21.36287 -3786.18289 2045.81622 18.80602 2213.16464 DYNA INTERN> 683.85226 955.84897 0.00000 379.87635 295.39975 DYNA EXTERN> -1898.15724 -3685.48213 0.00000 -2523.00071 0.00000 DYNA PRESS> 0.00000 -1475.44309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 358800 717.60000 -3804.98890 1986.67385 -5791.66275 291.17220 DYNA PROP> 21.36287 -3788.90159 2045.81622 16.08731 2213.16464 DYNA INTERN> 683.85226 955.84897 0.00000 379.87635 295.39975 DYNA EXTERN> -1898.15724 -3685.48213 0.00000 -2523.00071 0.00000 DYNA PRESS> 0.00000 -1475.44309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358800 UPDECI: Nonbond update at step 358820 UPDECI: Nonbond update at step 358840 UPDECI: Nonbond update at step 358860 UPDECI: Nonbond update at step 358880 DYNA> 358900 717.80000 -3807.48728 2052.69425 -5860.18154 300.84833 DYNA PROP> 20.91183 -3786.15992 2109.39693 21.32736 3045.27450 DYNA INTERN> 662.00883 938.05699 0.00000 380.48874 305.79402 DYNA EXTERN> -1879.53636 -3738.68859 0.00000 -2528.30516 0.00000 DYNA PRESS> 0.00000 -2030.18300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 358900 UPDECI: Nonbond update at step 358920 UPDECI: Nonbond update at step 358940 UPDECI: Nonbond update at step 358960 UPDECI: Nonbond update at step 358980 DYNA> 359000 718.00000 -3806.96381 2012.04895 -5819.01276 294.89124 DYNA PROP> 21.52910 -3787.16756 2071.72051 19.79625 76.09083 DYNA INTERN> 665.07408 955.98608 0.00000 395.25992 295.07703 DYNA EXTERN> -1831.86315 -3772.38474 0.00000 -2526.16198 0.00000 DYNA PRESS> 0.00000 -50.72722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 718.00000 -3805.69235 2034.78132 -5840.47366 298.22296 AVER PROP> 21.14763 -3786.28440 2093.00175 19.40795 2048.67323 AVER INTERN> 657.35899 947.69151 0.00000 389.56483 304.08489 AVER EXTERN> -1886.32506 -3743.90628 0.00000 -2508.94253 0.00000 AVER PRESS> 0.00000 -1365.78215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 718.00000 1.11253 24.43054 25.00549 3.58060 FLUC PROP> 0.21980 0.41488 23.84696 1.10668 723.86602 FLUC INTERN> 16.96580 21.56334 0.00000 11.83194 11.11566 FLUC EXTERN> 18.47625 23.23457 0.00000 11.82281 0.00000 FLUC PRESS> 0.00000 482.57734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.52261975E-04 -2.52261975E-04 E AT STEP 0 : -3786.1581 -3786.1581 CORR. COEFFICIENT : -0.17552624 -0.17552624 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 359000 718.00000 -3806.96381 2012.04895 -5819.01276 294.89124 DYNA PROP> 21.52910 -3786.62666 2071.72051 20.33715 76.09083 DYNA INTERN> 665.07408 955.98608 0.00000 395.25992 295.07703 DYNA EXTERN> -1831.86315 -3772.38474 0.00000 -2526.16198 0.00000 DYNA PRESS> 0.00000 -50.72722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359000 UPDECI: Nonbond update at step 359020 UPDECI: Nonbond update at step 359040 UPDECI: Nonbond update at step 359060 UPDECI: Nonbond update at step 359080 DYNA> 359100 718.20000 -3808.40723 2053.86809 -5862.27532 301.02037 DYNA PROP> 21.10671 -3786.97249 2111.46150 21.43474 3554.99895 DYNA INTERN> 658.39357 932.27978 0.00000 383.10091 314.22831 DYNA EXTERN> -1873.27741 -3737.26852 0.00000 -2539.73196 0.00000 DYNA PRESS> 0.00000 -2369.99930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359100 UPDECI: Nonbond update at step 359120 UPDECI: Nonbond update at step 359140 UPDECI: Nonbond update at step 359160 UPDECI: Nonbond update at step 359180 DYNA> 359200 718.40000 -3806.63345 2047.92730 -5854.56075 300.14967 DYNA PROP> 21.34006 -3786.44781 2106.54425 20.18563 1637.66273 DYNA INTERN> 671.49096 926.50366 0.00000 381.03917 290.24554 DYNA EXTERN> -1840.34655 -3750.08971 0.00000 -2533.40382 0.00000 DYNA PRESS> 0.00000 -1091.77515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 359200 718.40000 -3806.63345 2047.92730 -5854.56075 300.14967 DYNA PROP> 21.34006 -3780.03741 2106.54425 26.59604 1637.66273 DYNA INTERN> 671.49096 926.50366 0.00000 381.03917 290.24554 DYNA EXTERN> -1840.34655 -3750.08971 0.00000 -2533.40382 0.00000 DYNA PRESS> 0.00000 -1091.77515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359200 UPDECI: Nonbond update at step 359220 UPDECI: Nonbond update at step 359240 UPDECI: Nonbond update at step 359260 UPDECI: Nonbond update at step 359280 DYNA> 359300 718.60000 -3805.75347 2024.99465 -5830.74811 296.78860 DYNA PROP> 21.46618 -3786.45379 2084.26246 19.29967 1217.93329 DYNA INTERN> 642.87846 952.79229 0.00000 382.79288 319.46135 DYNA EXTERN> -1844.63351 -3752.43751 0.00000 -2531.60207 0.00000 DYNA PRESS> 0.00000 -811.95552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359300 UPDECI: Nonbond update at step 359320 UPDECI: Nonbond update at step 359340 UPDECI: Nonbond update at step 359360 UPDECI: Nonbond update at step 359380 DYNA> 359400 718.80000 -3806.36123 2046.42965 -5852.79088 299.93017 DYNA PROP> 21.56366 -3786.68949 2105.94707 19.67174 3061.84256 DYNA INTERN> 688.19541 926.72991 0.00000 384.49314 286.63374 DYNA EXTERN> -1874.45778 -3738.85330 0.00000 -2525.53200 0.00000 DYNA PRESS> 0.00000 -2041.22838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 359400 718.80000 -3806.36123 2046.42965 -5852.79088 299.93017 DYNA PROP> 21.56366 -3782.51587 2105.94707 23.84536 3061.84256 DYNA INTERN> 688.19541 926.72991 0.00000 384.49314 286.63374 DYNA EXTERN> -1874.45778 -3738.85330 0.00000 -2525.53200 0.00000 DYNA PRESS> 0.00000 -2041.22838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359400 UPDECI: Nonbond update at step 359420 UPDECI: Nonbond update at step 359440 UPDECI: Nonbond update at step 359460 UPDECI: Nonbond update at step 359480 DYNA> 359500 719.00000 -3805.51620 2020.54263 -5826.05883 296.13610 DYNA PROP> 21.37642 -3785.74476 2079.60980 19.77144 2521.09463 DYNA INTERN> 670.27233 928.27127 0.00000 370.20513 328.23338 DYNA EXTERN> -1877.17138 -3725.02502 0.00000 -2520.84455 0.00000 DYNA PRESS> 0.00000 -1680.72975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359500 UPDECI: Nonbond update at step 359520 UPDECI: Nonbond update at step 359540 UPDECI: Nonbond update at step 359560 UPDECI: Nonbond update at step 359580 DYNA> 359600 719.20000 -3804.87902 2029.87720 -5834.75622 297.50420 DYNA PROP> 21.48459 -3785.39242 2089.39556 19.48660 1526.09787 DYNA INTERN> 671.58673 904.98931 0.00000 380.64882 309.56678 DYNA EXTERN> -1858.06224 -3723.09004 0.00000 -2520.39558 0.00000 DYNA PRESS> 0.00000 -1017.39858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 359600 719.20000 -3804.87902 2029.87720 -5834.75622 297.50420 DYNA PROP> 21.48459 -3778.15536 2089.39556 26.72366 1526.09787 DYNA INTERN> 671.58673 904.98931 0.00000 380.64882 309.56678 DYNA EXTERN> -1858.06224 -3723.09004 0.00000 -2520.39558 0.00000 DYNA PRESS> 0.00000 -1017.39858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359600 UPDECI: Nonbond update at step 359620 UPDECI: Nonbond update at step 359640 UPDECI: Nonbond update at step 359660 UPDECI: Nonbond update at step 359680 DYNA> 359700 719.40000 -3805.68691 2024.70608 -5830.39299 296.74631 DYNA PROP> 21.21197 -3785.21846 2083.57798 20.46845 2213.55082 DYNA INTERN> 636.62575 954.85905 0.00000 377.15232 307.74887 DYNA EXTERN> -1876.22850 -3716.85971 0.00000 -2513.69076 0.00000 DYNA PRESS> 0.00000 -1475.70055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359700 UPDECI: Nonbond update at step 359720 UPDECI: Nonbond update at step 359740 UPDECI: Nonbond update at step 359760 UPDECI: Nonbond update at step 359780 DYNA> 359800 719.60000 -3805.73871 2052.65611 -5858.39483 300.84274 DYNA PROP> 21.00215 -3784.81169 2110.41666 20.92703 1881.83244 DYNA INTERN> 637.56817 953.72525 0.00000 358.66443 311.52243 DYNA EXTERN> -1894.32138 -3712.74609 0.00000 -2512.80764 0.00000 DYNA PRESS> 0.00000 -1254.55496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 359800 719.60000 -3805.73871 2052.65611 -5858.39483 300.84274 DYNA PROP> 21.00215 -3787.21440 2110.41666 18.52432 1881.83244 DYNA INTERN> 637.56817 953.72525 0.00000 358.66443 311.52243 DYNA EXTERN> -1894.32138 -3712.74609 0.00000 -2512.80764 0.00000 DYNA PRESS> 0.00000 -1254.55496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359800 UPDECI: Nonbond update at step 359820 UPDECI: Nonbond update at step 359840 UPDECI: Nonbond update at step 359860 UPDECI: Nonbond update at step 359880 DYNA> 359900 719.80000 -3804.57586 2055.21427 -5859.79013 301.21767 DYNA PROP> 21.01668 -3783.99652 2112.76865 20.57934 1783.30719 DYNA INTERN> 674.31134 905.61974 0.00000 393.93317 299.21148 DYNA EXTERN> -1897.69293 -3732.50384 0.00000 -2502.66909 0.00000 DYNA PRESS> 0.00000 -1188.87146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 359900 UPDECI: Nonbond update at step 359920 UPDECI: Nonbond update at step 359940 UPDECI: Nonbond update at step 359960 UPDECI: Nonbond update at step 359980 DYNA> 360000 720.00000 -3802.17420 2018.30508 -5820.47928 295.80816 DYNA PROP> 21.60353 -3784.01051 2078.66766 18.16370 2925.85216 DYNA INTERN> 691.87974 933.13888 0.00000 376.84220 333.04723 DYNA EXTERN> -1917.65449 -3733.07801 0.00000 -2504.65482 0.00000 DYNA PRESS> 0.00000 -1950.56811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 720.00000 -3805.49304 2029.96227 -5835.45531 297.51667 AVER PROP> 21.32342 -3785.78004 2089.11161 19.71300 2087.05302 AVER INTERN> 665.55843 934.16605 0.00000 379.64507 306.76850 AVER EXTERN> -1866.88581 -3734.22638 0.00000 -2520.48116 0.00000 AVER PRESS> 0.00000 -1391.36868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 720.00000 1.65533 25.70291 26.48442 3.76709 FLUC PROP> 0.24585 1.08450 24.95480 1.33023 757.20600 FLUC INTERN> 19.16346 22.07071 0.00000 10.60776 12.69996 FLUC EXTERN> 23.21144 22.29056 0.00000 12.33822 0.00000 FLUC PRESS> 0.00000 504.80400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.53952685E-03 3.53952685E-03 E AT STEP 0 : -3787.5516 -3787.5516 CORR. COEFFICIENT : 0.94216020 0.94216020 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 360000 720.00000 -3802.17420 2018.30508 -5820.47928 295.80816 DYNA PROP> 21.60353 -3786.46627 2078.66766 15.70793 2925.85216 DYNA INTERN> 691.87974 933.13888 0.00000 376.84220 333.04723 DYNA EXTERN> -1917.65449 -3733.07801 0.00000 -2504.65482 0.00000 DYNA PRESS> 0.00000 -1950.56811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360000 UPDECI: Nonbond update at step 360020 UPDECI: Nonbond update at step 360040 UPDECI: Nonbond update at step 360060 UPDECI: Nonbond update at step 360080 DYNA> 360100 720.20000 -3804.38297 2059.28743 -5863.67040 301.81464 DYNA PROP> 21.21233 -3784.29277 2118.13523 20.09020 2331.49400 DYNA INTERN> 669.42878 900.66610 0.00000 402.60362 290.13733 DYNA EXTERN> -1897.00098 -3716.83472 0.00000 -2512.67053 0.00000 DYNA PRESS> 0.00000 -1554.32933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360100 UPDECI: Nonbond update at step 360120 UPDECI: Nonbond update at step 360140 UPDECI: Nonbond update at step 360160 UPDECI: Nonbond update at step 360180 DYNA> 360200 720.40000 -3805.51458 2027.00927 -5832.52386 297.08387 DYNA PROP> 20.98422 -3784.99449 2085.27231 20.52009 1526.91745 DYNA INTERN> 630.66285 941.16853 0.00000 377.88337 314.09894 DYNA EXTERN> -1861.36183 -3717.32390 0.00000 -2517.65182 0.00000 DYNA PRESS> 0.00000 -1017.94497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 360200 720.40000 -3805.51458 2027.00927 -5832.52386 297.08387 DYNA PROP> 20.98422 -3789.29418 2085.27231 16.22041 1526.91745 DYNA INTERN> 630.66285 941.16853 0.00000 377.88337 314.09894 DYNA EXTERN> -1861.36183 -3717.32390 0.00000 -2517.65182 0.00000 DYNA PRESS> 0.00000 -1017.94497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360200 UPDECI: Nonbond update at step 360220 UPDECI: Nonbond update at step 360240 UPDECI: Nonbond update at step 360260 UPDECI: Nonbond update at step 360280 DYNA> 360300 720.60000 -3805.37541 2039.46013 -5844.83555 298.90870 DYNA PROP> 21.21306 -3784.75095 2098.16599 20.62446 2551.45449 DYNA INTERN> 659.91191 954.81595 0.00000 380.58398 302.80517 DYNA EXTERN> -1888.91842 -3729.00257 0.00000 -2525.03157 0.00000 DYNA PRESS> 0.00000 -1700.96966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360300 UPDECI: Nonbond update at step 360320 UPDECI: Nonbond update at step 360340 UPDECI: Nonbond update at step 360360 UPDECI: Nonbond update at step 360380 DYNA> 360400 720.80000 -3803.71906 2032.78010 -5836.49916 297.92966 DYNA PROP> 21.56331 -3784.64570 2093.09421 19.07336 712.18134 DYNA INTERN> 681.64430 932.87196 0.00000 373.56737 310.87880 DYNA EXTERN> -1817.52362 -3815.14057 0.00000 -2502.79741 0.00000 DYNA PRESS> 0.00000 -474.78756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 360400 720.80000 -3803.71906 2032.78010 -5836.49916 297.92966 DYNA PROP> 21.56331 -3780.15036 2093.09421 23.56870 712.18134 DYNA INTERN> 681.64430 932.87196 0.00000 373.56737 310.87880 DYNA EXTERN> -1817.52362 -3815.14057 0.00000 -2502.79741 0.00000 DYNA PRESS> 0.00000 -474.78756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360400 UPDECI: Nonbond update at step 360420 UPDECI: Nonbond update at step 360440 UPDECI: Nonbond update at step 360460 UPDECI: Nonbond update at step 360480 DYNA> 360500 721.00000 -3805.19353 2041.50777 -5846.70130 299.20881 DYNA PROP> 21.27152 -3784.59504 2100.30387 20.59850 2265.53502 DYNA INTERN> 680.47118 926.91891 0.00000 373.86493 303.21598 DYNA EXTERN> -1878.74719 -3737.91930 0.00000 -2514.50581 0.00000 DYNA PRESS> 0.00000 -1510.35668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360500 UPDECI: Nonbond update at step 360520 UPDECI: Nonbond update at step 360540 UPDECI: Nonbond update at step 360560 UPDECI: Nonbond update at step 360580 DYNA> 360600 721.20000 -3806.25837 2073.68910 -5879.94746 303.92539 DYNA PROP> 21.11954 -3784.67456 2131.33696 21.58381 3183.13125 DYNA INTERN> 678.55900 900.29375 0.00000 403.59572 310.00177 DYNA EXTERN> -1925.57189 -3718.37179 0.00000 -2528.45403 0.00000 DYNA PRESS> 0.00000 -2122.08750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 360600 721.20000 -3806.25837 2073.68910 -5879.94746 303.92539 DYNA PROP> 21.11954 -3795.73316 2131.33696 10.52520 3183.13125 DYNA INTERN> 678.55900 900.29375 0.00000 403.59572 310.00177 DYNA EXTERN> -1925.57189 -3718.37179 0.00000 -2528.45403 0.00000 DYNA PRESS> 0.00000 -2122.08750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360600 UPDECI: Nonbond update at step 360620 UPDECI: Nonbond update at step 360640 UPDECI: Nonbond update at step 360660 UPDECI: Nonbond update at step 360680 DYNA> 360700 721.40000 -3804.04613 2028.42919 -5832.47532 297.29198 DYNA PROP> 21.41905 -3784.75746 2088.41597 19.28867 634.91208 DYNA INTERN> 650.99461 952.18058 0.00000 390.78865 300.26841 DYNA EXTERN> -1838.37647 -3766.60679 0.00000 -2521.72431 0.00000 DYNA PRESS> 0.00000 -423.27472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360700 UPDECI: Nonbond update at step 360720 UPDECI: Nonbond update at step 360740 UPDECI: Nonbond update at step 360760 UPDECI: Nonbond update at step 360780 DYNA> 360800 721.60000 -3804.29095 2021.72413 -5826.01508 296.30927 DYNA PROP> 21.61893 -3785.05057 2082.55939 19.24038 1584.72411 DYNA INTERN> 689.70529 945.38547 0.00000 395.84599 299.20605 DYNA EXTERN> -1867.99878 -3776.12201 0.00000 -2512.03710 0.00000 DYNA PRESS> 0.00000 -1056.48274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 360800 721.60000 -3804.29095 2021.72413 -5826.01508 296.30927 DYNA PROP> 21.61893 -3784.61338 2082.55939 19.67756 1584.72411 DYNA INTERN> 689.70529 945.38547 0.00000 395.84599 299.20605 DYNA EXTERN> -1867.99878 -3776.12201 0.00000 -2512.03710 0.00000 DYNA PRESS> 0.00000 -1056.48274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360800 UPDECI: Nonbond update at step 360820 UPDECI: Nonbond update at step 360840 UPDECI: Nonbond update at step 360860 UPDECI: Nonbond update at step 360880 DYNA> 360900 721.80000 -3804.66533 2029.20233 -5833.86766 297.40529 DYNA PROP> 21.85185 -3785.35286 2090.36678 19.31247 2713.94253 DYNA INTERN> 698.16681 938.00106 0.00000 381.02800 318.41216 DYNA EXTERN> -1877.88641 -3766.82705 0.00000 -2524.76222 0.00000 DYNA PRESS> 0.00000 -1809.29502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360900 UPDECI: Nonbond update at step 360920 UPDECI: Nonbond update at step 360940 UPDECI: Nonbond update at step 360960 UPDECI: Nonbond update at step 360980 DYNA> 361000 722.00000 -3804.52091 2066.38847 -5870.90938 302.85539 DYNA PROP> 21.53417 -3784.44786 2126.80321 20.07305 1899.85648 DYNA INTERN> 662.63158 930.01587 0.00000 366.40728 330.49926 DYNA EXTERN> -1886.71009 -3759.95418 0.00000 -2513.79910 0.00000 DYNA PRESS> 0.00000 -1266.57098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 722.00000 -3804.56204 2037.08110 -5841.64314 298.56002 AVER PROP> 21.39343 -3784.68020 2096.71884 19.88184 2116.23740 AVER INTERN> 673.91795 937.60293 0.00000 386.05723 301.58478 AVER EXTERN> -1873.36975 -3751.35027 0.00000 -2516.08601 0.00000 AVER PRESS> 0.00000 -1410.82493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 722.00000 1.15392 23.79227 24.50053 3.48706 FLUC PROP> 0.22404 0.38995 23.26721 1.15834 703.58743 FLUC INTERN> 16.74360 19.27201 0.00000 13.27819 11.82505 FLUC EXTERN> 19.38280 23.90263 0.00000 7.75212 0.00000 FLUC PRESS> 0.00000 469.05828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.58292683E-04 -6.58292683E-04 E AT STEP 0 : -3784.3507 -3784.3507 CORR. COEFFICIENT : -0.48732589 -0.48732589 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 361000 722.00000 -3804.52091 2066.38847 -5870.90938 302.85539 DYNA PROP> 21.53417 -3783.30401 2126.80321 21.21689 1899.85648 DYNA INTERN> 662.63158 930.01587 0.00000 366.40728 330.49926 DYNA EXTERN> -1886.71009 -3759.95418 0.00000 -2513.79910 0.00000 DYNA PRESS> 0.00000 -1266.57098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361000 UPDECI: Nonbond update at step 361020 UPDECI: Nonbond update at step 361040 UPDECI: Nonbond update at step 361060 UPDECI: Nonbond update at step 361080 DYNA> 361100 722.20000 -3805.84242 2037.66864 -5843.51106 298.64613 DYNA PROP> 21.38157 -3784.94608 2097.03371 20.89634 1928.47137 DYNA INTERN> 679.70428 917.02987 0.00000 380.11302 309.41887 DYNA EXTERN> -1837.05749 -3771.40884 0.00000 -2521.31077 0.00000 DYNA PRESS> 0.00000 -1285.64758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361100 UPDECI: Nonbond update at step 361120 UPDECI: Nonbond update at step 361140 UPDECI: Nonbond update at step 361160 UPDECI: Nonbond update at step 361180 DYNA> 361200 722.40000 -3805.01062 2018.30640 -5823.31702 295.80835 DYNA PROP> 21.62527 -3785.45090 2078.54847 19.55971 793.99074 DYNA INTERN> 694.76697 921.38045 0.00000 383.83070 313.52932 DYNA EXTERN> -1869.91479 -3739.92942 0.00000 -2526.98025 0.00000 DYNA PRESS> 0.00000 -529.32716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 361200 722.40000 -3805.01062 2018.30640 -5823.31702 295.80835 DYNA PROP> 21.62527 -3786.40463 2078.54847 18.60598 793.99074 DYNA INTERN> 694.76697 921.38045 0.00000 383.83070 313.52932 DYNA EXTERN> -1869.91479 -3739.92942 0.00000 -2526.98025 0.00000 DYNA PRESS> 0.00000 -529.32716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361200 UPDECI: Nonbond update at step 361220 UPDECI: Nonbond update at step 361240 UPDECI: Nonbond update at step 361260 UPDECI: Nonbond update at step 361280 DYNA> 361300 722.60000 -3805.41275 2029.85068 -5835.26343 297.50031 DYNA PROP> 21.43092 -3785.28117 2089.80672 20.13158 1367.01279 DYNA INTERN> 649.77080 951.44108 0.00000 373.22829 297.60809 DYNA EXTERN> -1842.20012 -3742.10377 0.00000 -2523.00780 0.00000 DYNA PRESS> 0.00000 -911.34186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361300 UPDECI: Nonbond update at step 361320 UPDECI: Nonbond update at step 361340 UPDECI: Nonbond update at step 361360 UPDECI: Nonbond update at step 361380 DYNA> 361400 722.80000 -3806.51187 2051.54265 -5858.05451 300.67955 DYNA PROP> 21.21536 -3784.45838 2110.56900 22.05348 1812.47727 DYNA INTERN> 653.96395 923.91123 0.00000 398.27637 317.80554 DYNA EXTERN> -1857.17190 -3762.11797 0.00000 -2532.72172 0.00000 DYNA PRESS> 0.00000 -1208.31818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 361400 722.80000 -3806.51187 2051.54265 -5858.05451 300.67955 DYNA PROP> 21.21536 -3775.68876 2110.56900 30.82311 1812.47727 DYNA INTERN> 653.96395 923.91123 0.00000 398.27637 317.80554 DYNA EXTERN> -1857.17190 -3762.11797 0.00000 -2532.72172 0.00000 DYNA PRESS> 0.00000 -1208.31818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361400 UPDECI: Nonbond update at step 361420 UPDECI: Nonbond update at step 361440 UPDECI: Nonbond update at step 361460 UPDECI: Nonbond update at step 361480 DYNA> 361500 723.00000 -3805.56712 2042.20709 -5847.77421 299.31130 DYNA PROP> 21.62354 -3785.04478 2102.57906 20.52234 1104.48245 DYNA INTERN> 694.53518 927.70872 0.00000 396.80853 274.32565 DYNA EXTERN> -1851.86733 -3750.72517 0.00000 -2538.55978 0.00000 DYNA PRESS> 0.00000 -736.32164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361500 UPDECI: Nonbond update at step 361520 UPDECI: Nonbond update at step 361540 UPDECI: Nonbond update at step 361560 UPDECI: Nonbond update at step 361580 DYNA> 361600 723.20000 -3806.32478 2054.03876 -5860.36355 301.04538 DYNA PROP> 21.31203 -3784.52524 2112.56261 21.79955 2756.14205 DYNA INTERN> 677.30117 929.35434 0.00000 377.87393 285.09783 DYNA EXTERN> -1876.33153 -3706.65376 0.00000 -2547.00553 0.00000 DYNA PRESS> 0.00000 -1837.42803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 361600 723.20000 -3806.32478 2054.03876 -5860.36355 301.04538 DYNA PROP> 21.31203 -3790.39627 2112.56261 15.92851 2756.14205 DYNA INTERN> 677.30117 929.35434 0.00000 377.87393 285.09783 DYNA EXTERN> -1876.33153 -3706.65376 0.00000 -2547.00553 0.00000 DYNA PRESS> 0.00000 -1837.42803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361600 UPDECI: Nonbond update at step 361620 UPDECI: Nonbond update at step 361640 UPDECI: Nonbond update at step 361660 UPDECI: Nonbond update at step 361680 DYNA> 361700 723.40000 -3804.74730 2026.03669 -5830.78399 296.94133 DYNA PROP> 21.51017 -3784.44940 2086.08821 20.29791 3289.68253 DYNA INTERN> 693.34812 936.19970 0.00000 370.75575 305.47358 DYNA EXTERN> -1864.39139 -3742.38811 0.00000 -2529.78165 0.00000 DYNA PRESS> 0.00000 -2193.12169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361700 UPDECI: Nonbond update at step 361720 UPDECI: Nonbond update at step 361740 UPDECI: Nonbond update at step 361760 UPDECI: Nonbond update at step 361780 DYNA> 361800 723.60000 -3804.55646 2041.18817 -5845.74463 299.16197 DYNA PROP> 21.35693 -3783.64797 2100.34045 20.90849 1981.49641 DYNA INTERN> 680.90325 900.38850 0.00000 362.60580 305.71131 DYNA EXTERN> -1868.09191 -3711.32443 0.00000 -2515.93716 0.00000 DYNA PRESS> 0.00000 -1320.99761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 361800 723.60000 -3804.55646 2041.18817 -5845.74463 299.16197 DYNA PROP> 21.35693 -3790.98052 2100.34045 13.57594 1981.49641 DYNA INTERN> 680.90325 900.38850 0.00000 362.60580 305.71131 DYNA EXTERN> -1868.09191 -3711.32443 0.00000 -2515.93716 0.00000 DYNA PRESS> 0.00000 -1320.99761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361800 UPDECI: Nonbond update at step 361820 UPDECI: Nonbond update at step 361840 UPDECI: Nonbond update at step 361860 UPDECI: Nonbond update at step 361880 DYNA> 361900 723.80000 -3801.00881 2054.90933 -5855.91815 301.17298 DYNA PROP> 21.76815 -3782.69263 2116.33016 18.31619 1946.52355 DYNA INTERN> 685.36957 908.72946 0.00000 383.19463 311.57969 DYNA EXTERN> -1881.87969 -3750.14200 0.00000 -2512.76981 0.00000 DYNA PRESS> 0.00000 -1297.68237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 361900 UPDECI: Nonbond update at step 361920 UPDECI: Nonbond update at step 361940 UPDECI: Nonbond update at step 361960 UPDECI: Nonbond update at step 361980 DYNA> 362000 724.00000 -3804.91456 2027.19334 -5832.10790 297.11085 DYNA PROP> 21.13236 -3782.83567 2085.84920 22.07890 2487.26718 DYNA INTERN> 643.48000 937.14705 0.00000 389.52174 312.70423 DYNA EXTERN> -1844.64926 -3744.16381 0.00000 -2526.14785 0.00000 DYNA PRESS> 0.00000 -1658.17812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 724.00000 -3804.59395 2034.84699 -5839.44094 298.23259 AVER PROP> 21.51732 -3784.52405 2095.05112 20.06990 2089.61733 AVER INTERN> 674.45021 940.77337 0.00000 379.59855 303.46636 AVER EXTERN> -1866.68445 -3743.58166 0.00000 -2527.46333 0.00000 AVER PRESS> 0.00000 -1393.07822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 724.00000 1.44964 23.65570 24.52621 3.46704 FLUC PROP> 0.23377 0.86283 22.93991 1.26878 644.87882 FLUC INTERN> 17.55684 18.86684 0.00000 12.68727 11.84793 FLUC EXTERN> 18.12582 17.75000 0.00000 9.44146 0.00000 FLUC PRESS> 0.00000 429.91921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.35737946E-03 2.35737946E-03 E AT STEP 0 : -3785.7039 -3785.7039 CORR. COEFFICIENT : 0.78869882 0.78869882 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 362000 724.00000 -3804.91456 2027.19334 -5832.10790 297.11085 DYNA PROP> 21.13236 -3780.85770 2085.84920 24.05687 2487.26718 DYNA INTERN> 643.48000 937.14705 0.00000 389.52174 312.70423 DYNA EXTERN> -1844.64926 -3744.16381 0.00000 -2526.14785 0.00000 DYNA PRESS> 0.00000 -1658.17812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362000 UPDECI: Nonbond update at step 362020 UPDECI: Nonbond update at step 362040 UPDECI: Nonbond update at step 362060 UPDECI: Nonbond update at step 362080 DYNA> 362100 724.20000 -3804.26980 2051.86812 -5856.13792 300.72725 DYNA PROP> 21.23135 -3782.69157 2110.82766 21.57823 1916.37618 DYNA INTERN> 652.88440 939.03539 0.00000 377.96741 300.80603 DYNA EXTERN> -1872.69514 -3724.83988 0.00000 -2529.29612 0.00000 DYNA PRESS> 0.00000 -1277.58412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362100 UPDECI: Nonbond update at step 362120 UPDECI: Nonbond update at step 362140 UPDECI: Nonbond update at step 362160 UPDECI: Nonbond update at step 362180 DYNA> 362200 724.40000 -3801.33947 2013.29694 -5814.63641 295.07415 DYNA PROP> 21.95744 -3782.39210 2075.49662 18.94737 1525.45350 DYNA INTERN> 703.53217 945.02641 0.00000 385.95824 307.31624 DYNA EXTERN> -1901.10980 -3741.97665 0.00000 -2513.38302 0.00000 DYNA PRESS> 0.00000 -1016.96900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 362200 724.40000 -3801.33947 2013.29694 -5814.63641 295.07415 DYNA PROP> 21.95744 -3785.79364 2075.49662 15.54583 1525.45350 DYNA INTERN> 703.53217 945.02641 0.00000 385.95824 307.31624 DYNA EXTERN> -1901.10980 -3741.97665 0.00000 -2513.38302 0.00000 DYNA PRESS> 0.00000 -1016.96900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362200 UPDECI: Nonbond update at step 362220 UPDECI: Nonbond update at step 362240 UPDECI: Nonbond update at step 362260 UPDECI: Nonbond update at step 362280 DYNA> 362300 724.60000 -3803.48443 2070.79757 -5874.28199 303.50160 DYNA PROP> 21.49614 -3781.58735 2130.92963 21.89708 1123.07611 DYNA INTERN> 671.86844 906.24140 0.00000 362.16582 303.78962 DYNA EXTERN> -1873.63095 -3738.72989 0.00000 -2505.98644 0.00000 DYNA PRESS> 0.00000 -748.71741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362300 UPDECI: Nonbond update at step 362320 UPDECI: Nonbond update at step 362340 UPDECI: Nonbond update at step 362360 UPDECI: Nonbond update at step 362380 DYNA> 362400 724.80000 -3802.72961 2042.75288 -5845.48249 299.39130 DYNA PROP> 21.59977 -3782.18781 2103.66728 20.54180 2198.77578 DYNA INTERN> 674.73092 945.20240 0.00000 393.24219 279.18677 DYNA EXTERN> -1898.10850 -3719.48706 0.00000 -2520.24921 0.00000 DYNA PRESS> 0.00000 -1465.85052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 362400 724.80000 -3802.72961 2042.75288 -5845.48249 299.39130 DYNA PROP> 21.59977 -3783.30492 2103.66728 19.42469 2198.77578 DYNA INTERN> 674.73092 945.20240 0.00000 393.24219 279.18677 DYNA EXTERN> -1898.10850 -3719.48706 0.00000 -2520.24921 0.00000 DYNA PRESS> 0.00000 -1465.85052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362400 UPDECI: Nonbond update at step 362420 UPDECI: Nonbond update at step 362440 UPDECI: Nonbond update at step 362460 UPDECI: Nonbond update at step 362480 DYNA> 362500 725.00000 -3801.94146 1988.36607 -5790.30754 291.42022 DYNA PROP> 21.65238 -3782.36937 2049.86249 19.57210 1617.21345 DYNA INTERN> 680.14007 965.07687 0.00000 403.63443 293.18593 DYNA EXTERN> -1867.86572 -3742.59458 0.00000 -2521.88454 0.00000 DYNA PRESS> 0.00000 -1078.14230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362500 UPDECI: Nonbond update at step 362520 UPDECI: Nonbond update at step 362540 UPDECI: Nonbond update at step 362560 UPDECI: Nonbond update at step 362580 DYNA> 362600 725.20000 -3802.27313 2002.06373 -5804.33686 293.42778 DYNA PROP> 21.50388 -3782.09950 2062.37345 20.17364 2721.34285 DYNA INTERN> 689.24250 955.68774 0.00000 391.24091 303.87671 DYNA EXTERN> -1886.71817 -3725.03515 0.00000 -2532.63141 0.00000 DYNA PRESS> 0.00000 -1814.22857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 362600 725.20000 -3802.27313 2002.06373 -5804.33686 293.42778 DYNA PROP> 21.50388 -3778.39518 2062.37345 23.87795 2721.34285 DYNA INTERN> 689.24250 955.68774 0.00000 391.24091 303.87671 DYNA EXTERN> -1886.71817 -3725.03515 0.00000 -2532.63141 0.00000 DYNA PRESS> 0.00000 -1814.22857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362600 UPDECI: Nonbond update at step 362620 UPDECI: Nonbond update at step 362640 UPDECI: Nonbond update at step 362660 UPDECI: Nonbond update at step 362680 DYNA> 362700 725.40000 -3800.96351 1982.96914 -5783.93265 290.62923 DYNA PROP> 21.67403 -3781.94269 2044.30553 19.02082 1295.46258 DYNA INTERN> 671.54776 990.48558 0.00000 384.73695 306.26657 DYNA EXTERN> -1871.85079 -3726.24632 0.00000 -2538.87240 0.00000 DYNA PRESS> 0.00000 -863.64172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362700 UPDECI: Nonbond update at step 362720 UPDECI: Nonbond update at step 362740 UPDECI: Nonbond update at step 362760 UPDECI: Nonbond update at step 362780 DYNA> 362800 725.60000 -3801.60823 2001.98545 -5803.59368 293.41631 DYNA PROP> 21.83155 -3782.53034 2062.79961 19.07789 2207.69134 DYNA INTERN> 680.63502 942.32499 0.00000 395.22334 324.48667 DYNA EXTERN> -1885.86298 -3726.48449 0.00000 -2533.91622 0.00000 DYNA PRESS> 0.00000 -1471.79423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 362800 725.60000 -3801.60823 2001.98545 -5803.59368 293.41631 DYNA PROP> 21.83155 -3779.47184 2062.79961 22.13639 2207.69134 DYNA INTERN> 680.63502 942.32499 0.00000 395.22334 324.48667 DYNA EXTERN> -1885.86298 -3726.48449 0.00000 -2533.91622 0.00000 DYNA PRESS> 0.00000 -1471.79423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362800 UPDECI: Nonbond update at step 362820 UPDECI: Nonbond update at step 362840 UPDECI: Nonbond update at step 362860 UPDECI: Nonbond update at step 362880 DYNA> 362900 725.80000 -3801.08554 2035.66644 -5836.75198 298.35269 DYNA PROP> 21.53219 -3781.80887 2096.21459 19.27668 2691.00488 DYNA INTERN> 669.27750 945.22942 0.00000 381.17946 298.72524 DYNA EXTERN> -1868.62644 -3743.71907 0.00000 -2518.81809 0.00000 DYNA PRESS> 0.00000 -1794.00325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 362900 UPDECI: Nonbond update at step 362920 UPDECI: Nonbond update at step 362940 UPDECI: Nonbond update at step 362960 UPDECI: Nonbond update at step 362980 DYNA> 363000 726.00000 -3802.62396 2055.44992 -5858.07388 301.25221 DYNA PROP> 21.42442 -3781.68137 2114.59164 20.94259 2153.92773 DYNA INTERN> 658.80369 914.32344 0.00000 388.78849 294.96753 DYNA EXTERN> -1864.17436 -3731.77777 0.00000 -2519.00492 0.00000 DYNA PRESS> 0.00000 -1435.95182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 726.00000 -3802.40481 2031.27032 -5833.67513 297.70838 AVER PROP> 21.56743 -3782.22264 2091.82501 20.18217 2142.35409 AVER INTERN> 671.78487 944.31697 0.00000 383.65056 299.90333 AVER EXTERN> -1876.71847 -3732.31553 0.00000 -2524.29686 0.00000 AVER PRESS> 0.00000 -1428.23606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 726.00000 1.17174 25.28228 25.86856 3.70544 FLUC PROP> 0.23440 0.41296 24.62963 1.22457 671.17362 FLUC INTERN> 17.08716 20.94337 0.00000 12.83107 11.99114 FLUC EXTERN> 16.40858 18.55400 0.00000 10.52931 0.00000 FLUC PRESS> 0.00000 447.44908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.55269953E-04 6.55269953E-04 E AT STEP 0 : -3782.5506 -3782.5506 CORR. COEFFICIENT : 0.45805728 0.45805728 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 363000 726.00000 -3802.62396 2055.44992 -5858.07388 301.25221 DYNA PROP> 21.42442 -3783.80474 2114.59164 18.81923 2153.92773 DYNA INTERN> 658.80369 914.32344 0.00000 388.78849 294.96753 DYNA EXTERN> -1864.17436 -3731.77777 0.00000 -2519.00492 0.00000 DYNA PRESS> 0.00000 -1435.95182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363000 UPDECI: Nonbond update at step 363020 UPDECI: Nonbond update at step 363040 UPDECI: Nonbond update at step 363060 UPDECI: Nonbond update at step 363080 DYNA> 363100 726.20000 -3801.67697 2034.38384 -5836.06081 298.16471 DYNA PROP> 21.45573 -3781.39920 2093.65797 20.27777 1721.38737 DYNA INTERN> 665.57655 945.29065 0.00000 383.74270 305.45830 DYNA EXTERN> -1879.17611 -3738.19525 0.00000 -2518.75764 0.00000 DYNA PRESS> 0.00000 -1147.59158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363100 UPDECI: Nonbond update at step 363120 UPDECI: Nonbond update at step 363140 UPDECI: Nonbond update at step 363160 UPDECI: Nonbond update at step 363180 DYNA> 363200 726.40000 -3798.05365 2002.62775 -5800.68140 293.51045 DYNA PROP> 21.86993 -3780.16945 2064.71862 17.88420 1319.11302 DYNA INTERN> 687.29951 938.66160 0.00000 390.97936 312.65383 DYNA EXTERN> -1884.50013 -3749.46803 0.00000 -2496.30754 0.00000 DYNA PRESS> 0.00000 -879.40868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 363200 726.40000 -3798.05365 2002.62775 -5800.68140 293.51045 DYNA PROP> 21.86993 -3780.57771 2064.71862 17.47594 1319.11302 DYNA INTERN> 687.29951 938.66160 0.00000 390.97936 312.65383 DYNA EXTERN> -1884.50013 -3749.46803 0.00000 -2496.30754 0.00000 DYNA PRESS> 0.00000 -879.40868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363200 UPDECI: Nonbond update at step 363220 UPDECI: Nonbond update at step 363240 UPDECI: Nonbond update at step 363260 UPDECI: Nonbond update at step 363280 DYNA> 363300 726.60000 -3798.87831 2027.97174 -5826.85005 297.22493 DYNA PROP> 21.50592 -3780.16113 2088.80629 18.71718 1257.32799 DYNA INTERN> 663.80900 948.03155 0.00000 390.13356 299.25236 DYNA EXTERN> -1901.50149 -3739.83350 0.00000 -2486.74155 0.00000 DYNA PRESS> 0.00000 -838.21866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363300 UPDECI: Nonbond update at step 363320 UPDECI: Nonbond update at step 363340 UPDECI: Nonbond update at step 363360 UPDECI: Nonbond update at step 363380 DYNA> 363400 726.80000 -3801.61082 2085.63700 -5887.24782 305.67650 DYNA PROP> 21.17151 -3780.27478 2144.77067 21.33604 1611.23068 DYNA INTERN> 669.24265 915.19877 0.00000 373.45671 281.17283 DYNA EXTERN> -1897.67109 -3730.46660 0.00000 -2498.18108 0.00000 DYNA PRESS> 0.00000 -1074.15379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 363400 726.80000 -3801.61082 2085.63700 -5887.24782 305.67650 DYNA PROP> 21.17151 -3782.38495 2144.77067 19.22588 1611.23068 DYNA INTERN> 669.24265 915.19877 0.00000 373.45671 281.17283 DYNA EXTERN> -1897.67109 -3730.46660 0.00000 -2498.18108 0.00000 DYNA PRESS> 0.00000 -1074.15379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363400 UPDECI: Nonbond update at step 363420 UPDECI: Nonbond update at step 363440 UPDECI: Nonbond update at step 363460 UPDECI: Nonbond update at step 363480 DYNA> 363500 727.00000 -3800.59305 2035.08981 -5835.68286 298.26817 DYNA PROP> 21.58313 -3780.56002 2095.52437 20.03304 807.72423 DYNA INTERN> 679.58674 946.22652 0.00000 388.97628 297.99525 DYNA EXTERN> -1903.48224 -3750.10278 0.00000 -2494.88263 0.00000 DYNA PRESS> 0.00000 -538.48282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363500 UPDECI: Nonbond update at step 363520 UPDECI: Nonbond update at step 363540 UPDECI: Nonbond update at step 363560 UPDECI: Nonbond update at step 363580 DYNA> 363600 727.20000 -3801.90286 2049.27862 -5851.18148 300.34772 DYNA PROP> 21.60976 -3781.29665 2109.55330 20.60621 1844.96902 DYNA INTERN> 685.40596 939.59758 0.00000 374.03172 295.69106 DYNA EXTERN> -1922.47104 -3715.49544 0.00000 -2507.94132 0.00000 DYNA PRESS> 0.00000 -1229.97934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 363600 727.20000 -3801.90286 2049.27862 -5851.18148 300.34772 DYNA PROP> 21.60976 -3787.63006 2109.55330 14.27280 1844.96902 DYNA INTERN> 685.40596 939.59758 0.00000 374.03172 295.69106 DYNA EXTERN> -1922.47104 -3715.49544 0.00000 -2507.94132 0.00000 DYNA PRESS> 0.00000 -1229.97934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363600 UPDECI: Nonbond update at step 363620 UPDECI: Nonbond update at step 363640 UPDECI: Nonbond update at step 363660 UPDECI: Nonbond update at step 363680 DYNA> 363700 727.40000 -3800.51043 2004.85817 -5805.36860 293.83735 DYNA PROP> 21.74240 -3781.07879 2066.20320 19.43164 1109.59075 DYNA INTERN> 690.16990 958.33262 0.00000 360.03622 309.01756 DYNA EXTERN> -1894.00733 -3717.31450 0.00000 -2511.60307 0.00000 DYNA PRESS> 0.00000 -739.72717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363700 UPDECI: Nonbond update at step 363720 UPDECI: Nonbond update at step 363740 UPDECI: Nonbond update at step 363760 UPDECI: Nonbond update at step 363780 DYNA> 363800 727.60000 -3802.29936 2050.49431 -5852.79367 300.52590 DYNA PROP> 21.30629 -3781.22382 2109.72646 21.07554 2084.48456 DYNA INTERN> 657.02293 968.33551 0.00000 362.18072 297.03241 DYNA EXTERN> -1883.93097 -3721.33309 0.00000 -2532.10119 0.00000 DYNA PRESS> 0.00000 -1389.65637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 363800 727.60000 -3802.29936 2050.49431 -5852.79367 300.52590 DYNA PROP> 21.30629 -3780.12738 2109.72646 22.17198 2084.48456 DYNA INTERN> 657.02293 968.33551 0.00000 362.18072 297.03241 DYNA EXTERN> -1883.93097 -3721.33309 0.00000 -2532.10119 0.00000 DYNA PRESS> 0.00000 -1389.65637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363800 UPDECI: Nonbond update at step 363820 UPDECI: Nonbond update at step 363840 UPDECI: Nonbond update at step 363860 UPDECI: Nonbond update at step 363880 DYNA> 363900 727.80000 -3799.42690 2001.75081 -5801.17771 293.38192 DYNA PROP> 21.63525 -3780.56577 2062.49259 18.86113 1668.50976 DYNA INTERN> 677.11356 971.63478 0.00000 394.47535 304.03225 DYNA EXTERN> -1865.27309 -3765.76352 0.00000 -2517.39705 0.00000 DYNA PRESS> 0.00000 -1112.33984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 363900 UPDECI: Nonbond update at step 363920 UPDECI: Nonbond update at step 363940 UPDECI: Nonbond update at step 363960 UPDECI: Nonbond update at step 363980 DYNA> 364000 728.00000 -3802.39187 2054.18299 -5856.57486 301.06652 DYNA PROP> 20.96044 -3780.45268 2111.59787 21.93920 3629.26396 DYNA INTERN> 684.88232 913.37284 0.00000 371.92230 298.81634 DYNA EXTERN> -1869.72174 -3731.85545 0.00000 -2523.99147 0.00000 DYNA PRESS> 0.00000 -2419.50931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 728.00000 -3800.82077 2037.74387 -5838.56464 298.65716 AVER PROP> 21.52672 -3780.77322 2097.88901 20.04756 1999.57547 AVER INTERN> 675.06170 944.30042 0.00000 378.50018 299.83152 AVER EXTERN> -1888.85529 -3738.34648 0.00000 -2509.05668 0.00000 AVER PRESS> 0.00000 -1333.05031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 728.00000 1.16176 26.28401 26.80270 3.85225 FLUC PROP> 0.20983 0.55788 25.73336 1.11229 713.14834 FLUC INTERN> 17.49837 20.94898 0.00000 10.18778 12.80748 FLUC EXTERN> 17.67057 18.64261 0.00000 13.92736 0.00000 FLUC PRESS> 0.00000 475.43223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.29360209E-04 -3.29360209E-04 E AT STEP 0 : -3780.6084 -3780.6084 CORR. COEFFICIENT : -0.17042595 -0.17042595 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 364000 728.00000 -3802.39187 2054.18299 -5856.57486 301.06652 DYNA PROP> 20.96044 -3788.11330 2111.59787 14.27858 3629.26396 DYNA INTERN> 684.88232 913.37284 0.00000 371.92230 298.81634 DYNA EXTERN> -1869.72174 -3731.85545 0.00000 -2523.99147 0.00000 DYNA PRESS> 0.00000 -2419.50931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364000 UPDECI: Nonbond update at step 364020 UPDECI: Nonbond update at step 364040 UPDECI: Nonbond update at step 364060 UPDECI: Nonbond update at step 364080 DYNA> 364100 728.20000 -3800.96341 2044.14281 -5845.10622 299.59501 DYNA PROP> 21.19868 -3780.87764 2103.15838 20.08578 1914.37825 DYNA INTERN> 637.98003 972.92396 0.00000 376.94984 302.47050 DYNA EXTERN> -1864.15946 -3743.51225 0.00000 -2527.75885 0.00000 DYNA PRESS> 0.00000 -1276.25216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364100 UPDECI: Nonbond update at step 364120 UPDECI: Nonbond update at step 364140 UPDECI: Nonbond update at step 364160 UPDECI: Nonbond update at step 364180 DYNA> 364200 728.40000 -3801.47300 2072.41963 -5873.89263 303.73933 DYNA PROP> 21.37776 -3781.84331 2131.74757 19.62969 2124.56661 DYNA INTERN> 664.81318 923.19536 0.00000 378.71662 310.33006 DYNA EXTERN> -1866.81195 -3764.62772 0.00000 -2519.50818 0.00000 DYNA PRESS> 0.00000 -1416.37774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 364200 728.40000 -3801.47300 2072.41963 -5873.89263 303.73933 DYNA PROP> 21.37776 -3788.28524 2131.74757 13.18776 2124.56661 DYNA INTERN> 664.81318 923.19536 0.00000 378.71662 310.33006 DYNA EXTERN> -1866.81195 -3764.62772 0.00000 -2519.50818 0.00000 DYNA PRESS> 0.00000 -1416.37774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364200 UPDECI: Nonbond update at step 364220 UPDECI: Nonbond update at step 364240 UPDECI: Nonbond update at step 364260 UPDECI: Nonbond update at step 364280 DYNA> 364300 728.60000 -3802.88078 2059.53945 -5862.42022 301.85158 DYNA PROP> 21.16028 -3781.46044 2117.94059 21.42034 2907.56693 DYNA INTERN> 680.54506 948.72993 0.00000 397.00037 283.37791 DYNA EXTERN> -1865.59708 -3786.17164 0.00000 -2520.30476 0.00000 DYNA PRESS> 0.00000 -1938.37795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364300 UPDECI: Nonbond update at step 364320 UPDECI: Nonbond update at step 364340 UPDECI: Nonbond update at step 364360 UPDECI: Nonbond update at step 364380 DYNA> 364400 728.80000 -3800.85310 2053.18060 -5854.03369 300.91961 DYNA PROP> 21.60139 -3781.42116 2113.41112 19.43194 763.72412 DYNA INTERN> 679.08064 899.31510 0.00000 375.84830 299.66147 DYNA EXTERN> -1838.11731 -3744.70279 0.00000 -2525.11910 0.00000 DYNA PRESS> 0.00000 -509.14941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 364400 728.80000 -3800.85310 2053.18060 -5854.03369 300.91961 DYNA PROP> 21.60139 -3786.22284 2113.41112 14.63026 763.72412 DYNA INTERN> 679.08064 899.31510 0.00000 375.84830 299.66147 DYNA EXTERN> -1838.11731 -3744.70279 0.00000 -2525.11910 0.00000 DYNA PRESS> 0.00000 -509.14941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364400 UPDECI: Nonbond update at step 364420 UPDECI: Nonbond update at step 364440 UPDECI: Nonbond update at step 364460 UPDECI: Nonbond update at step 364480 DYNA> 364500 729.00000 -3800.88443 2047.57655 -5848.46097 300.09826 DYNA PROP> 21.68880 -3781.18615 2107.36279 19.69828 2200.16506 DYNA INTERN> 705.36955 961.50498 0.00000 367.77208 278.37324 DYNA EXTERN> -1868.62579 -3765.37416 0.00000 -2527.48089 0.00000 DYNA PRESS> 0.00000 -1466.77671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364500 UPDECI: Nonbond update at step 364520 UPDECI: Nonbond update at step 364540 UPDECI: Nonbond update at step 364560 UPDECI: Nonbond update at step 364580 DYNA> 364600 729.20000 -3801.06768 2056.32925 -5857.39693 301.38108 DYNA PROP> 21.51773 -3781.12635 2116.33970 19.94132 1278.79503 DYNA INTERN> 676.16935 949.88467 0.00000 370.08736 292.69917 DYNA EXTERN> -1873.03244 -3747.45005 0.00000 -2525.75498 0.00000 DYNA PRESS> 0.00000 -852.53002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 364600 729.20000 -3801.06768 2056.32925 -5857.39693 301.38108 DYNA PROP> 21.51773 -3785.10276 2116.33970 15.96492 1278.79503 DYNA INTERN> 676.16935 949.88467 0.00000 370.08736 292.69917 DYNA EXTERN> -1873.03244 -3747.45005 0.00000 -2525.75498 0.00000 DYNA PRESS> 0.00000 -852.53002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364600 UPDECI: Nonbond update at step 364620 UPDECI: Nonbond update at step 364640 UPDECI: Nonbond update at step 364660 UPDECI: Nonbond update at step 364680 DYNA> 364700 729.40000 -3799.09416 2017.13585 -5816.23001 295.63679 DYNA PROP> 21.81185 -3780.65309 2079.15608 18.44107 2088.97075 DYNA INTERN> 695.81168 936.34723 0.00000 391.80455 307.51800 DYNA EXTERN> -1884.12979 -3737.95596 0.00000 -2525.62571 0.00000 DYNA PRESS> 0.00000 -1392.64716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364700 UPDECI: Nonbond update at step 364720 UPDECI: Nonbond update at step 364740 UPDECI: Nonbond update at step 364760 UPDECI: Nonbond update at step 364780 DYNA> 364800 729.60000 -3803.01587 2080.19629 -5883.21216 304.87910 DYNA PROP> 21.21100 -3781.10821 2138.99506 21.90766 1496.44046 DYNA INTERN> 643.62633 962.31265 0.00000 386.46873 292.19249 DYNA EXTERN> -1861.38537 -3777.77229 0.00000 -2528.65470 0.00000 DYNA PRESS> 0.00000 -997.62698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 364800 729.60000 -3803.01587 2080.19629 -5883.21216 304.87910 DYNA PROP> 21.21100 -3783.45334 2138.99506 19.56254 1496.44046 DYNA INTERN> 643.62633 962.31265 0.00000 386.46873 292.19249 DYNA EXTERN> -1861.38537 -3777.77229 0.00000 -2528.65470 0.00000 DYNA PRESS> 0.00000 -997.62698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364800 UPDECI: Nonbond update at step 364820 UPDECI: Nonbond update at step 364840 UPDECI: Nonbond update at step 364860 UPDECI: Nonbond update at step 364880 DYNA> 364900 729.80000 -3799.10014 2007.47161 -5806.57175 294.22038 DYNA PROP> 21.95660 -3781.03138 2069.35500 18.06876 2950.26793 DYNA INTERN> 708.52440 937.49236 0.00000 395.48008 298.23544 DYNA EXTERN> -1861.40353 -3757.26127 0.00000 -2527.63923 0.00000 DYNA PRESS> 0.00000 -1966.84529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 364900 UPDECI: Nonbond update at step 364920 UPDECI: Nonbond update at step 364940 UPDECI: Nonbond update at step 364960 UPDECI: Nonbond update at step 364980 DYNA> 365000 730.00000 -3799.29881 2041.76863 -5841.06744 299.24704 DYNA PROP> 21.91393 -3780.51616 2103.32176 18.78265 2256.70659 DYNA INTERN> 691.50150 929.10165 0.00000 362.33423 292.38765 DYNA EXTERN> -1889.51409 -3698.12556 0.00000 -2528.75281 0.00000 DYNA PRESS> 0.00000 -1504.47106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 730.00000 -3800.89828 2039.99745 -5840.89573 298.98745 AVER PROP> 21.46456 -3780.94174 2099.86781 19.95654 2133.30073 AVER INTERN> 675.62111 940.55422 0.00000 379.77316 302.86059 AVER EXTERN> -1858.01511 -3758.18300 0.00000 -2523.50670 0.00000 AVER PRESS> 0.00000 -1422.20049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 730.00000 1.09890 24.82562 25.53523 3.63851 FLUC PROP> 0.22949 0.36544 24.16699 1.14750 729.87637 FLUC INTERN> 18.68439 23.28060 0.00000 12.66806 12.18615 FLUC EXTERN> 16.97105 18.89340 0.00000 4.99066 0.00000 FLUC PRESS> 0.00000 486.58424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.88506721E-04 4.88506721E-04 E AT STEP 0 : -3781.1862 -3781.1862 CORR. COEFFICIENT : 0.38589471 0.38589471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 365000 730.00000 -3799.29881 2041.76863 -5841.06744 299.24704 DYNA PROP> 21.91393 -3777.15180 2103.32176 22.14701 2256.70659 DYNA INTERN> 691.50150 929.10165 0.00000 362.33423 292.38765 DYNA EXTERN> -1889.51409 -3698.12556 0.00000 -2528.75281 0.00000 DYNA PRESS> 0.00000 -1504.47106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365000 UPDECI: Nonbond update at step 365020 UPDECI: Nonbond update at step 365040 UPDECI: Nonbond update at step 365060 UPDECI: Nonbond update at step 365080 DYNA> 365100 730.20000 -3798.80084 1989.20846 -5788.00931 291.54368 DYNA PROP> 21.92408 -3779.96319 2051.41934 18.83766 1435.77741 DYNA INTERN> 715.77647 959.83094 0.00000 365.90429 304.81187 DYNA EXTERN> -1874.27705 -3743.39051 0.00000 -2516.66532 0.00000 DYNA PRESS> 0.00000 -957.18494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365100 UPDECI: Nonbond update at step 365120 UPDECI: Nonbond update at step 365140 UPDECI: Nonbond update at step 365160 UPDECI: Nonbond update at step 365180 DYNA> 365200 730.40000 -3800.99097 2069.71583 -5870.70680 303.34306 DYNA PROP> 21.19704 -3778.81979 2127.58927 22.17119 2583.06145 DYNA INTERN> 690.12559 933.43805 0.00000 358.92111 307.29591 DYNA EXTERN> -1892.57352 -3765.77282 0.00000 -2502.14113 0.00000 DYNA PRESS> 0.00000 -1722.04097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 365200 730.40000 -3800.99097 2069.71583 -5870.70680 303.34306 DYNA PROP> 21.19704 -3778.82618 2127.58927 22.16479 2583.06145 DYNA INTERN> 690.12559 933.43805 0.00000 358.92111 307.29591 DYNA EXTERN> -1892.57352 -3765.77282 0.00000 -2502.14113 0.00000 DYNA PRESS> 0.00000 -1722.04097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365200 UPDECI: Nonbond update at step 365220 UPDECI: Nonbond update at step 365240 UPDECI: Nonbond update at step 365260 UPDECI: Nonbond update at step 365280 DYNA> 365300 730.60000 -3799.06496 2062.51348 -5861.57844 302.28746 DYNA PROP> 21.58484 -3778.92870 2122.57353 20.13626 1957.75999 DYNA INTERN> 678.30488 933.64059 0.00000 366.10209 291.79816 DYNA EXTERN> -1899.04790 -3730.12979 0.00000 -2502.24646 0.00000 DYNA PRESS> 0.00000 -1305.17333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365300 UPDECI: Nonbond update at step 365320 UPDECI: Nonbond update at step 365340 UPDECI: Nonbond update at step 365360 UPDECI: Nonbond update at step 365380 DYNA> 365400 730.80000 -3797.37898 1997.24242 -5794.62140 292.72116 DYNA PROP> 21.97309 -3779.18393 2058.69867 18.19505 1789.34319 DYNA INTERN> 727.71675 930.66364 0.00000 384.16697 304.23187 DYNA EXTERN> -1876.46215 -3753.53920 0.00000 -2511.39929 0.00000 DYNA PRESS> 0.00000 -1192.89546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 365400 730.80000 -3797.37898 1997.24242 -5794.62140 292.72116 DYNA PROP> 21.97309 -3779.86050 2058.69867 17.51848 1789.34319 DYNA INTERN> 727.71675 930.66364 0.00000 384.16697 304.23187 DYNA EXTERN> -1876.46215 -3753.53920 0.00000 -2511.39929 0.00000 DYNA PRESS> 0.00000 -1192.89546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365400 UPDECI: Nonbond update at step 365420 UPDECI: Nonbond update at step 365440 UPDECI: Nonbond update at step 365460 UPDECI: Nonbond update at step 365480 DYNA> 365500 731.00000 -3799.72582 2039.32903 -5839.05485 298.88949 DYNA PROP> 21.58614 -3780.00440 2099.32567 19.72142 1769.36671 DYNA INTERN> 683.35300 954.44436 0.00000 371.50916 284.08886 DYNA EXTERN> -1863.16972 -3749.82916 0.00000 -2519.45137 0.00000 DYNA PRESS> 0.00000 -1179.57781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365500 UPDECI: Nonbond update at step 365520 UPDECI: Nonbond update at step 365540 UPDECI: Nonbond update at step 365560 UPDECI: Nonbond update at step 365580 DYNA> 365600 731.20000 -3799.32381 2023.62680 -5822.95061 296.58813 DYNA PROP> 21.64069 -3779.70625 2083.83692 19.61756 1750.98416 DYNA INTERN> 694.16858 971.94007 0.00000 369.97614 307.98895 DYNA EXTERN> -1875.50491 -3759.81962 0.00000 -2531.69983 0.00000 DYNA PRESS> 0.00000 -1167.32278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 365600 731.20000 -3799.32381 2023.62680 -5822.95061 296.58813 DYNA PROP> 21.64069 -3779.59045 2083.83692 19.73336 1750.98416 DYNA INTERN> 694.16858 971.94007 0.00000 369.97614 307.98895 DYNA EXTERN> -1875.50491 -3759.81962 0.00000 -2531.69983 0.00000 DYNA PRESS> 0.00000 -1167.32278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365600 UPDECI: Nonbond update at step 365620 UPDECI: Nonbond update at step 365640 UPDECI: Nonbond update at step 365660 UPDECI: Nonbond update at step 365680 DYNA> 365700 731.40000 -3800.35961 2066.96238 -5867.32199 302.93950 DYNA PROP> 21.18158 -3779.10773 2125.82910 21.25188 1769.66282 DYNA INTERN> 663.05043 922.34206 0.00000 362.06779 306.76672 DYNA EXTERN> -1837.28426 -3768.65062 0.00000 -2515.61411 0.00000 DYNA PRESS> 0.00000 -1179.77522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365700 UPDECI: Nonbond update at step 365720 UPDECI: Nonbond update at step 365740 UPDECI: Nonbond update at step 365760 UPDECI: Nonbond update at step 365780 DYNA> 365800 731.60000 -3800.75381 2085.03392 -5885.78773 305.58812 DYNA PROP> 21.35717 -3779.52593 2144.20737 21.22787 2494.07030 DYNA INTERN> 670.34785 934.73853 0.00000 362.98116 288.73917 DYNA EXTERN> -1847.47124 -3771.48341 0.00000 -2523.63978 0.00000 DYNA PRESS> 0.00000 -1662.71353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 365800 731.60000 -3800.75381 2085.03392 -5885.78773 305.58812 DYNA PROP> 21.35717 -3779.56087 2144.20737 21.19293 2494.07030 DYNA INTERN> 670.34785 934.73853 0.00000 362.98116 288.73917 DYNA EXTERN> -1847.47124 -3771.48341 0.00000 -2523.63978 0.00000 DYNA PRESS> 0.00000 -1662.71353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365800 UPDECI: Nonbond update at step 365820 UPDECI: Nonbond update at step 365840 UPDECI: Nonbond update at step 365860 UPDECI: Nonbond update at step 365880 DYNA> 365900 731.80000 -3799.36457 2055.53180 -5854.89638 301.26421 DYNA PROP> 21.47786 -3778.99667 2115.80393 20.36790 1787.51868 DYNA INTERN> 669.86023 953.09252 0.00000 365.68202 292.35784 DYNA EXTERN> -1855.35437 -3761.84352 0.00000 -2518.69109 0.00000 DYNA PRESS> 0.00000 -1191.67912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 365900 UPDECI: Nonbond update at step 365920 UPDECI: Nonbond update at step 365940 UPDECI: Nonbond update at step 365960 UPDECI: Nonbond update at step 365980 DYNA> 366000 732.00000 -3796.99826 2005.48456 -5802.48282 293.92915 DYNA PROP> 21.93600 -3779.84024 2068.40811 17.15801 1352.42803 DYNA INTERN> 696.49972 940.31135 0.00000 400.27653 290.03410 DYNA EXTERN> -1869.86566 -3739.65162 0.00000 -2520.08725 0.00000 DYNA PRESS> 0.00000 -901.61869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 732.00000 -3799.43824 2043.10278 -5842.54102 299.44258 AVER PROP> 21.55648 -3779.40252 2103.21462 20.03572 2101.92553 AVER INTERN> 681.84702 939.31721 0.00000 372.94104 302.58187 AVER EXTERN> -1866.92998 -3756.79388 0.00000 -2515.50429 0.00000 AVER PRESS> 0.00000 -1401.28368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 732.00000 1.28091 24.90053 25.75902 3.64949 FLUC PROP> 0.23234 0.47184 24.09491 1.31709 709.68945 FLUC INTERN> 18.28077 20.50414 0.00000 11.13144 11.91034 FLUC EXTERN> 16.56539 21.03520 0.00000 9.09263 0.00000 FLUC PRESS> 0.00000 473.12630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88703829E-04 1.88703829E-04 E AT STEP 0 : -3779.4970 -3779.4970 CORR. COEFFICIENT : 0.11545097 0.11545097 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 366000 732.00000 -3796.99826 2005.48456 -5802.48282 293.92915 DYNA PROP> 21.93600 -3775.40833 2068.40811 21.58993 1352.42803 DYNA INTERN> 696.49972 940.31135 0.00000 400.27653 290.03410 DYNA EXTERN> -1869.86566 -3739.65162 0.00000 -2520.08725 0.00000 DYNA PRESS> 0.00000 -901.61869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366000 UPDECI: Nonbond update at step 366020 UPDECI: Nonbond update at step 366040 UPDECI: Nonbond update at step 366060 UPDECI: Nonbond update at step 366080 DYNA> 366100 732.20000 -3799.97136 2005.92165 -5805.89301 293.99321 DYNA PROP> 21.59923 -3779.20099 2065.76280 20.77037 1153.50837 DYNA INTERN> 704.05653 916.99104 0.00000 380.68624 293.23196 DYNA EXTERN> -1843.28779 -3731.60595 0.00000 -2525.96505 0.00000 DYNA PRESS> 0.00000 -769.00558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366100 UPDECI: Nonbond update at step 366120 UPDECI: Nonbond update at step 366140 UPDECI: Nonbond update at step 366160 UPDECI: Nonbond update at step 366180 DYNA> 366200 732.40000 -3799.90661 2057.97312 -5857.87973 301.62201 DYNA PROP> 21.34212 -3779.74916 2117.52140 20.15745 3532.20544 DYNA INTERN> 679.74270 912.71775 0.00000 382.69046 299.43187 DYNA EXTERN> -1881.67013 -3730.78028 0.00000 -2520.01210 0.00000 DYNA PRESS> 0.00000 -2354.80363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 366200 732.40000 -3799.90661 2057.97312 -5857.87973 301.62201 DYNA PROP> 21.34212 -3779.23218 2117.52140 20.67443 3532.20544 DYNA INTERN> 679.74270 912.71775 0.00000 382.69046 299.43187 DYNA EXTERN> -1881.67013 -3730.78028 0.00000 -2520.01210 0.00000 DYNA PRESS> 0.00000 -2354.80363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366200 UPDECI: Nonbond update at step 366220 UPDECI: Nonbond update at step 366240 UPDECI: Nonbond update at step 366260 UPDECI: Nonbond update at step 366280 DYNA> 366300 732.60000 -3798.16141 1996.89700 -5795.05841 292.67053 DYNA PROP> 21.56177 -3779.73824 2057.79568 18.42317 1480.89825 DYNA INTERN> 680.63696 972.02687 0.00000 401.14724 311.93134 DYNA EXTERN> -1881.92033 -3772.42657 0.00000 -2506.45392 0.00000 DYNA PRESS> 0.00000 -987.26550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366300 UPDECI: Nonbond update at step 366320 UPDECI: Nonbond update at step 366340 UPDECI: Nonbond update at step 366360 UPDECI: Nonbond update at step 366380 DYNA> 366400 732.80000 -3801.83690 2059.99190 -5861.82880 301.91789 DYNA PROP> 20.69265 -3778.81368 2116.77545 23.02322 2109.67138 DYNA INTERN> 627.77854 932.31354 0.00000 391.01615 312.15391 DYNA EXTERN> -1892.96984 -3714.10306 0.00000 -2518.01804 0.00000 DYNA PRESS> 0.00000 -1406.44758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 366400 732.80000 -3801.83690 2059.99190 -5861.82880 301.91789 DYNA PROP> 20.69265 -3780.89880 2116.77545 20.93809 2109.67138 DYNA INTERN> 627.77854 932.31354 0.00000 391.01615 312.15391 DYNA EXTERN> -1892.96984 -3714.10306 0.00000 -2518.01804 0.00000 DYNA PRESS> 0.00000 -1406.44758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366400 UPDECI: Nonbond update at step 366420 UPDECI: Nonbond update at step 366440 UPDECI: Nonbond update at step 366460 UPDECI: Nonbond update at step 366480 DYNA> 366500 733.00000 -3799.94889 2037.76856 -5837.71745 298.66078 DYNA PROP> 21.17383 -3778.16539 2095.71198 21.78350 2336.01020 DYNA INTERN> 672.91488 959.50298 0.00000 387.22539 297.19889 DYNA EXTERN> -1894.13571 -3741.57197 0.00000 -2518.85191 0.00000 DYNA PRESS> 0.00000 -1557.34013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366500 UPDECI: Nonbond update at step 366520 UPDECI: Nonbond update at step 366540 UPDECI: Nonbond update at step 366560 UPDECI: Nonbond update at step 366580 DYNA> 366600 733.20000 -3797.60697 2033.39031 -5830.99728 298.01909 DYNA PROP> 21.28513 -3778.42730 2092.67922 19.17967 2165.14645 DYNA INTERN> 660.27717 953.26207 0.00000 384.11255 301.93718 DYNA EXTERN> -1870.92244 -3737.84917 0.00000 -2521.81464 0.00000 DYNA PRESS> 0.00000 -1443.43097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 366600 733.20000 -3797.60697 2033.39031 -5830.99728 298.01909 DYNA PROP> 21.28513 -3782.38879 2092.67922 15.21817 2165.14645 DYNA INTERN> 660.27717 953.26207 0.00000 384.11255 301.93718 DYNA EXTERN> -1870.92244 -3737.84917 0.00000 -2521.81464 0.00000 DYNA PRESS> 0.00000 -1443.43097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366600 UPDECI: Nonbond update at step 366620 UPDECI: Nonbond update at step 366640 UPDECI: Nonbond update at step 366660 UPDECI: Nonbond update at step 366680 DYNA> 366700 733.40000 -3797.97935 2016.99464 -5814.97400 295.61610 DYNA PROP> 21.22409 -3778.58132 2075.86766 19.39804 4059.76157 DYNA INTERN> 687.92418 942.49237 0.00000 376.99300 302.00112 DYNA EXTERN> -1908.22100 -3693.69280 0.00000 -2522.47088 0.00000 DYNA PRESS> 0.00000 -2706.50771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366700 UPDECI: Nonbond update at step 366720 UPDECI: Nonbond update at step 366740 UPDECI: Nonbond update at step 366760 UPDECI: Nonbond update at step 366780 DYNA> 366800 733.60000 -3797.19677 2041.80493 -5839.00170 299.25236 DYNA PROP> 21.48666 -3778.23650 2101.32427 18.96026 1859.25262 DYNA INTERN> 680.99002 925.28626 0.00000 383.08966 323.51730 DYNA EXTERN> -1897.91984 -3743.74509 0.00000 -2510.22000 0.00000 DYNA PRESS> 0.00000 -1239.50175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 366800 733.60000 -3797.19677 2041.80493 -5839.00170 299.25236 DYNA PROP> 21.48666 -3779.48474 2101.32427 17.71203 1859.25262 DYNA INTERN> 680.99002 925.28626 0.00000 383.08966 323.51730 DYNA EXTERN> -1897.91984 -3743.74509 0.00000 -2510.22000 0.00000 DYNA PRESS> 0.00000 -1239.50175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366800 UPDECI: Nonbond update at step 366820 UPDECI: Nonbond update at step 366840 UPDECI: Nonbond update at step 366860 UPDECI: Nonbond update at step 366880 DYNA> 366900 733.80000 -3798.31366 2025.00386 -5823.31752 296.78995 DYNA PROP> 21.12791 -3778.52581 2083.17009 19.78785 1995.51651 DYNA INTERN> 658.15754 940.98485 0.00000 388.19775 328.68222 DYNA EXTERN> -1852.89950 -3765.14374 0.00000 -2521.29664 0.00000 DYNA PRESS> 0.00000 -1330.34434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 366900 UPDECI: Nonbond update at step 366920 UPDECI: Nonbond update at step 366940 UPDECI: Nonbond update at step 366960 UPDECI: Nonbond update at step 366980 DYNA> 367000 734.00000 -3797.26573 2040.99898 -5838.26471 299.13424 DYNA PROP> 21.34254 -3778.63972 2100.03626 18.62601 2958.79862 DYNA INTERN> 664.92217 976.37749 0.00000 371.10313 313.01266 DYNA EXTERN> -1878.63549 -3757.58474 0.00000 -2527.45994 0.00000 DYNA PRESS> 0.00000 -1972.53241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 734.00000 -3798.63043 2038.98990 -5837.62033 298.83978 AVER PROP> 21.33996 -3778.85624 2098.31296 19.77419 2093.44903 AVER INTERN> 668.46095 941.98182 0.00000 377.55076 306.15231 AVER EXTERN> -1873.10110 -3740.54050 0.00000 -2518.12458 0.00000 AVER PRESS> 0.00000 -1395.63268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 734.00000 1.55806 25.31267 26.26575 3.70989 FLUC PROP> 0.29779 0.59036 24.49643 1.51173 747.27434 FLUC INTERN> 19.62269 20.68670 0.00000 13.33081 12.02500 FLUC EXTERN> 19.42216 22.24743 0.00000 7.03305 0.00000 FLUC PRESS> 0.00000 498.18289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.58959056E-03 1.58959056E-03 E AT STEP 0 : -3779.6518 -3779.6518 CORR. COEFFICIENT : 0.77728610 0.77728610 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 367000 734.00000 -3797.26573 2040.99898 -5838.26471 299.13424 DYNA PROP> 21.34254 -3781.62159 2100.03626 15.64415 2958.79862 DYNA INTERN> 664.92217 976.37749 0.00000 371.10313 313.01266 DYNA EXTERN> -1878.63549 -3757.58474 0.00000 -2527.45994 0.00000 DYNA PRESS> 0.00000 -1972.53241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367000 UPDECI: Nonbond update at step 367020 UPDECI: Nonbond update at step 367040 UPDECI: Nonbond update at step 367060 UPDECI: Nonbond update at step 367080 DYNA> 367100 734.20000 -3799.55501 2053.19876 -5852.75378 300.92227 DYNA PROP> 20.76810 -3778.82215 2110.73165 20.73287 2745.90806 DYNA INTERN> 647.52834 951.29188 0.00000 380.41707 305.62187 DYNA EXTERN> -1851.81676 -3770.53561 0.00000 -2515.26057 0.00000 DYNA PRESS> 0.00000 -1830.60538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367100 UPDECI: Nonbond update at step 367120 UPDECI: Nonbond update at step 367140 UPDECI: Nonbond update at step 367160 UPDECI: Nonbond update at step 367180 DYNA> 367200 734.40000 -3798.05129 2026.57802 -5824.62932 297.02066 DYNA PROP> 20.96396 -3778.58276 2084.75543 19.46854 1632.50981 DYNA INTERN> 653.50599 943.03282 0.00000 371.27770 310.31403 DYNA EXTERN> -1850.66111 -3739.12495 0.00000 -2512.97380 0.00000 DYNA PRESS> 0.00000 -1088.33987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 367200 734.40000 -3798.05129 2026.57802 -5824.62932 297.02066 DYNA PROP> 20.96396 -3783.37841 2084.75543 14.67289 1632.50981 DYNA INTERN> 653.50599 943.03282 0.00000 371.27770 310.31403 DYNA EXTERN> -1850.66111 -3739.12495 0.00000 -2512.97380 0.00000 DYNA PRESS> 0.00000 -1088.33987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367200 UPDECI: Nonbond update at step 367220 UPDECI: Nonbond update at step 367240 UPDECI: Nonbond update at step 367260 UPDECI: Nonbond update at step 367280 DYNA> 367300 734.60000 -3799.19799 2048.64746 -5847.84544 300.25522 DYNA PROP> 21.23178 -3779.60043 2106.91910 19.59756 843.92440 DYNA INTERN> 657.06848 918.87707 0.00000 381.06023 300.12655 DYNA EXTERN> -1814.14881 -3778.06543 0.00000 -2512.76354 0.00000 DYNA PRESS> 0.00000 -562.61627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367300 UPDECI: Nonbond update at step 367320 UPDECI: Nonbond update at step 367340 UPDECI: Nonbond update at step 367360 UPDECI: Nonbond update at step 367380 DYNA> 367400 734.80000 -3797.54224 2054.12146 -5851.66370 301.05750 DYNA PROP> 21.30577 -3778.49928 2112.89393 19.04296 2604.19691 DYNA INTERN> 641.85142 965.04933 0.00000 381.25894 298.70401 DYNA EXTERN> -1862.04796 -3752.44789 0.00000 -2524.03155 0.00000 DYNA PRESS> 0.00000 -1736.13128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 367400 734.80000 -3797.54224 2054.12146 -5851.66370 301.05750 DYNA PROP> 21.30577 -3773.63744 2112.89393 23.90480 2604.19691 DYNA INTERN> 641.85142 965.04933 0.00000 381.25894 298.70401 DYNA EXTERN> -1862.04796 -3752.44789 0.00000 -2524.03155 0.00000 DYNA PRESS> 0.00000 -1736.13128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367400 UPDECI: Nonbond update at step 367420 UPDECI: Nonbond update at step 367440 UPDECI: Nonbond update at step 367460 UPDECI: Nonbond update at step 367480 DYNA> 367500 735.00000 -3797.75700 1986.84068 -5784.59768 291.19665 DYNA PROP> 21.22023 -3778.18764 2045.28201 19.56936 2163.56720 DYNA INTERN> 663.46987 923.28715 0.00000 396.68415 297.89705 DYNA EXTERN> -1829.04988 -3726.48928 0.00000 -2510.39673 0.00000 DYNA PRESS> 0.00000 -1442.37814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367500 UPDECI: Nonbond update at step 367520 UPDECI: Nonbond update at step 367540 UPDECI: Nonbond update at step 367560 UPDECI: Nonbond update at step 367580 DYNA> 367600 735.20000 -3798.02082 2058.64334 -5856.66416 301.72024 DYNA PROP> 20.91706 -3777.70216 2115.49504 20.31866 2343.82586 DYNA INTERN> 634.98604 933.60631 0.00000 373.26249 319.99435 DYNA EXTERN> -1864.99911 -3725.88165 0.00000 -2527.63258 0.00000 DYNA PRESS> 0.00000 -1562.55058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 367600 735.20000 -3798.02082 2058.64334 -5856.66416 301.72024 DYNA PROP> 20.91706 -3787.55249 2115.49504 10.46833 2343.82586 DYNA INTERN> 634.98604 933.60631 0.00000 373.26249 319.99435 DYNA EXTERN> -1864.99911 -3725.88165 0.00000 -2527.63258 0.00000 DYNA PRESS> 0.00000 -1562.55058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367600 UPDECI: Nonbond update at step 367620 UPDECI: Nonbond update at step 367640 UPDECI: Nonbond update at step 367660 UPDECI: Nonbond update at step 367680 DYNA> 367700 735.40000 -3794.81858 1983.62613 -5778.44472 290.72552 DYNA PROP> 21.54234 -3778.29763 2044.21193 16.52095 1932.98588 DYNA INTERN> 684.64428 953.08171 0.00000 393.67009 295.55404 DYNA EXTERN> -1832.13878 -3747.27389 0.00000 -2525.98217 0.00000 DYNA PRESS> 0.00000 -1288.65726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367700 UPDECI: Nonbond update at step 367720 UPDECI: Nonbond update at step 367740 UPDECI: Nonbond update at step 367760 UPDECI: Nonbond update at step 367780 DYNA> 367800 735.60000 -3798.60916 2012.10805 -5810.71722 294.89991 DYNA PROP> 21.05922 -3778.49166 2069.73317 20.11751 1095.87453 DYNA INTERN> 659.97020 929.20634 0.00000 386.39403 291.29326 DYNA EXTERN> -1842.85463 -3705.75113 0.00000 -2528.97529 0.00000 DYNA PRESS> 0.00000 -730.58302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 367800 735.60000 -3798.60916 2012.10805 -5810.71722 294.89991 DYNA PROP> 21.05922 -3784.03743 2069.73317 14.57173 1095.87453 DYNA INTERN> 659.97020 929.20634 0.00000 386.39403 291.29326 DYNA EXTERN> -1842.85463 -3705.75113 0.00000 -2528.97529 0.00000 DYNA PRESS> 0.00000 -730.58302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367800 UPDECI: Nonbond update at step 367820 UPDECI: Nonbond update at step 367840 UPDECI: Nonbond update at step 367860 UPDECI: Nonbond update at step 367880 DYNA> 367900 735.80000 -3796.40775 2044.69943 -5841.10718 299.67659 DYNA PROP> 21.37060 -3777.64573 2104.58480 18.76202 2966.26495 DYNA INTERN> 659.83315 961.16335 0.00000 389.50471 310.29429 DYNA EXTERN> -1879.20764 -3767.99426 0.00000 -2514.70078 0.00000 DYNA PRESS> 0.00000 -1977.50997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 367900 UPDECI: Nonbond update at step 367920 UPDECI: Nonbond update at step 367940 UPDECI: Nonbond update at step 367960 UPDECI: Nonbond update at step 367980 DYNA> 368000 736.00000 -3798.89025 2073.57354 -5872.46379 303.90845 DYNA PROP> 20.95932 -3777.82794 2130.95895 21.06231 2538.02155 DYNA INTERN> 664.17070 915.82499 0.00000 354.80084 295.77038 DYNA EXTERN> -1851.51310 -3732.28537 0.00000 -2519.23224 0.00000 DYNA PRESS> 0.00000 -1692.01437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 736.00000 -3797.74568 2035.29695 -5833.04263 298.29853 AVER PROP> 21.14332 -3778.27167 2093.71268 19.47402 2091.73341 AVER INTERN> 660.39946 942.71385 0.00000 378.13295 303.45369 AVER EXTERN> -1859.95377 -3738.48752 0.00000 -2519.30129 0.00000 AVER PRESS> 0.00000 -1394.48894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 736.00000 1.18983 25.13905 25.76611 3.68445 FLUC PROP> 0.19585 0.55469 24.51480 1.16354 735.47132 FLUC INTERN> 17.18029 20.25780 0.00000 11.58302 13.28237 FLUC EXTERN> 15.95849 22.11260 0.00000 7.74799 0.00000 FLUC PRESS> 0.00000 490.31421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25808273E-03 1.25808273E-03 E AT STEP 0 : -3778.9013 -3778.9013 CORR. COEFFICIENT : 0.65473962 0.65473962 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 368000 736.00000 -3798.89025 2073.57354 -5872.46379 303.90845 DYNA PROP> 20.95932 -3780.76274 2130.95895 18.12751 2538.02155 DYNA INTERN> 664.17070 915.82499 0.00000 354.80084 295.77038 DYNA EXTERN> -1851.51310 -3732.28537 0.00000 -2519.23224 0.00000 DYNA PRESS> 0.00000 -1692.01437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368000 UPDECI: Nonbond update at step 368020 UPDECI: Nonbond update at step 368040 UPDECI: Nonbond update at step 368060 UPDECI: Nonbond update at step 368080 DYNA> 368100 736.20000 -3797.10344 2043.56046 -5840.66390 299.50966 DYNA PROP> 21.08801 -3777.26623 2102.43533 19.83721 1627.43799 DYNA INTERN> 652.80498 939.20936 0.00000 391.65377 285.37315 DYNA EXTERN> -1848.49464 -3739.63707 0.00000 -2521.57345 0.00000 DYNA PRESS> 0.00000 -1084.95866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368100 UPDECI: Nonbond update at step 368120 UPDECI: Nonbond update at step 368140 UPDECI: Nonbond update at step 368160 UPDECI: Nonbond update at step 368180 DYNA> 368200 736.40000 -3793.84429 2000.35965 -5794.20394 293.17803 DYNA PROP> 21.50166 -3776.34132 2061.37043 17.50297 2302.67043 DYNA INTERN> 679.83331 957.82316 0.00000 390.76825 317.02288 DYNA EXTERN> -1874.07447 -3762.70964 0.00000 -2502.86743 0.00000 DYNA PRESS> 0.00000 -1535.11362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 368200 736.40000 -3793.84429 2000.35965 -5794.20394 293.17803 DYNA PROP> 21.50166 -3772.42101 2061.37043 21.42328 2302.67043 DYNA INTERN> 679.83331 957.82316 0.00000 390.76825 317.02288 DYNA EXTERN> -1874.07447 -3762.70964 0.00000 -2502.86743 0.00000 DYNA PRESS> 0.00000 -1535.11362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368200 UPDECI: Nonbond update at step 368220 UPDECI: Nonbond update at step 368240 UPDECI: Nonbond update at step 368260 UPDECI: Nonbond update at step 368280 DYNA> 368300 736.60000 -3794.16380 2043.41776 -5837.58156 299.48874 DYNA PROP> 21.47537 -3775.89429 2103.60635 18.26950 1638.60462 DYNA INTERN> 666.44392 936.52589 0.00000 383.15961 319.69365 DYNA EXTERN> -1891.18630 -3770.09926 0.00000 -2482.11906 0.00000 DYNA PRESS> 0.00000 -1092.40308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368300 UPDECI: Nonbond update at step 368320 UPDECI: Nonbond update at step 368340 UPDECI: Nonbond update at step 368360 UPDECI: Nonbond update at step 368380 DYNA> 368400 736.80000 -3794.12921 2024.15013 -5818.27933 296.66483 DYNA PROP> 21.43224 -3776.16344 2085.01722 17.96577 1629.70163 DYNA INTERN> 659.92658 980.25664 0.00000 391.12482 305.53342 DYNA EXTERN> -1910.45103 -3749.44602 0.00000 -2495.22375 0.00000 DYNA PRESS> 0.00000 -1086.46775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 368400 736.80000 -3794.12921 2024.15013 -5818.27933 296.66483 DYNA PROP> 21.43224 -3774.55871 2085.01722 19.57049 1629.70163 DYNA INTERN> 659.92658 980.25664 0.00000 391.12482 305.53342 DYNA EXTERN> -1910.45103 -3749.44602 0.00000 -2495.22375 0.00000 DYNA PRESS> 0.00000 -1086.46775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368400 UPDECI: Nonbond update at step 368420 UPDECI: Nonbond update at step 368440 UPDECI: Nonbond update at step 368460 UPDECI: Nonbond update at step 368480 DYNA> 368500 737.00000 -3795.96030 2065.58780 -5861.54810 302.73804 DYNA PROP> 21.03595 -3775.71993 2124.16030 20.24037 1663.71705 DYNA INTERN> 652.52528 961.08127 0.00000 374.53720 281.98849 DYNA EXTERN> -1908.50327 -3721.32644 0.00000 -2501.85064 0.00000 DYNA PRESS> 0.00000 -1109.14470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368500 UPDECI: Nonbond update at step 368520 UPDECI: Nonbond update at step 368540 UPDECI: Nonbond update at step 368560 UPDECI: Nonbond update at step 368580 DYNA> 368600 737.20000 -3794.08147 2039.78123 -5833.86270 298.95576 DYNA PROP> 21.42673 -3775.67386 2099.59090 18.40761 2142.28815 DYNA INTERN> 673.66486 934.42775 0.00000 379.24007 312.39011 DYNA EXTERN> -1865.68979 -3759.89157 0.00000 -2508.00412 0.00000 DYNA PRESS> 0.00000 -1428.19210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 368600 737.20000 -3794.08147 2039.78123 -5833.86270 298.95576 DYNA PROP> 21.42673 -3772.60127 2099.59090 21.48019 2142.28815 DYNA INTERN> 673.66486 934.42775 0.00000 379.24007 312.39011 DYNA EXTERN> -1865.68979 -3759.89157 0.00000 -2508.00412 0.00000 DYNA PRESS> 0.00000 -1428.19210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368600 UPDECI: Nonbond update at step 368620 UPDECI: Nonbond update at step 368640 UPDECI: Nonbond update at step 368660 UPDECI: Nonbond update at step 368680 DYNA> 368700 737.40000 -3795.14462 2027.79506 -5822.93968 297.19904 DYNA PROP> 21.14210 -3775.85585 2086.91369 19.28877 1812.79012 DYNA INTERN> 654.61352 966.01919 0.00000 369.21851 284.56884 DYNA EXTERN> -1865.56313 -3718.41152 0.00000 -2513.38510 0.00000 DYNA PRESS> 0.00000 -1208.52674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368700 UPDECI: Nonbond update at step 368720 UPDECI: Nonbond update at step 368740 UPDECI: Nonbond update at step 368760 UPDECI: Nonbond update at step 368780 DYNA> 368800 737.60000 -3794.48798 1983.37376 -5777.86174 290.68853 DYNA PROP> 21.69125 -3777.48547 2044.82487 17.00251 2816.61846 DYNA INTERN> 689.83313 934.75356 0.00000 405.82309 312.61185 DYNA EXTERN> -1891.17745 -3710.46591 0.00000 -2519.24002 0.00000 DYNA PRESS> 0.00000 -1877.74564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 368800 737.60000 -3794.48798 1983.37376 -5777.86174 290.68853 DYNA PROP> 21.69125 -3772.64956 2044.82487 21.83842 2816.61846 DYNA INTERN> 689.83313 934.75356 0.00000 405.82309 312.61185 DYNA EXTERN> -1891.17745 -3710.46591 0.00000 -2519.24002 0.00000 DYNA PRESS> 0.00000 -1877.74564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368800 UPDECI: Nonbond update at step 368820 UPDECI: Nonbond update at step 368840 UPDECI: Nonbond update at step 368860 UPDECI: Nonbond update at step 368880 DYNA> 368900 737.80000 -3796.43036 2049.16697 -5845.59734 300.33136 DYNA PROP> 21.42340 -3776.97042 2108.82649 19.45994 1665.33287 DYNA INTERN> 682.50823 950.21370 0.00000 374.92425 287.14513 DYNA EXTERN> -1868.26693 -3752.03322 0.00000 -2520.08849 0.00000 DYNA PRESS> 0.00000 -1110.22191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 368900 UPDECI: Nonbond update at step 368920 UPDECI: Nonbond update at step 368940 UPDECI: Nonbond update at step 368960 UPDECI: Nonbond update at step 368980 DYNA> 369000 738.00000 -3798.31074 2073.88779 -5872.19852 303.95451 DYNA PROP> 20.66877 -3775.63711 2130.06971 22.67363 1672.74129 DYNA INTERN> 631.37057 897.56920 0.00000 382.21029 316.53017 DYNA EXTERN> -1878.12470 -3717.65706 0.00000 -2504.09700 0.00000 DYNA PRESS> 0.00000 -1115.16086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 738.00000 -3795.98392 2039.55238 -5835.53630 298.92222 AVER PROP> 21.25267 -3776.32947 2098.50995 19.65445 2154.58973 AVER INTERN> 664.57462 947.38245 0.00000 383.53257 303.58023 AVER EXTERN> -1883.09845 -3743.45010 0.00000 -2508.05761 0.00000 AVER PRESS> 0.00000 -1436.39315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 738.00000 1.28858 23.72845 24.44003 3.47770 FLUC PROP> 0.22460 0.67451 23.03815 1.22772 737.05860 FLUC INTERN> 17.77861 20.64237 0.00000 11.78958 12.28405 FLUC EXTERN> 17.39408 17.92099 0.00000 12.33242 0.00000 FLUC PRESS> 0.00000 491.37240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.02026230E-04 2.02026230E-04 E AT STEP 0 : -3776.4306 -3776.4306 CORR. COEFFICIENT : 8.64621570E-02 8.64621570E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 369000 738.00000 -3798.31074 2073.88779 -5872.19852 303.95451 DYNA PROP> 20.66877 -3775.43957 2130.06971 22.87116 1672.74129 DYNA INTERN> 631.37057 897.56920 0.00000 382.21029 316.53017 DYNA EXTERN> -1878.12470 -3717.65706 0.00000 -2504.09700 0.00000 DYNA PRESS> 0.00000 -1115.16086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369000 UPDECI: Nonbond update at step 369020 UPDECI: Nonbond update at step 369040 UPDECI: Nonbond update at step 369060 UPDECI: Nonbond update at step 369080 DYNA> 369100 738.20000 -3793.26709 1989.31664 -5782.58374 291.55954 DYNA PROP> 21.49638 -3775.26597 2049.49517 18.00113 2865.93587 DYNA INTERN> 716.95491 964.52328 0.00000 384.42306 295.21667 DYNA EXTERN> -1919.70716 -3713.04770 0.00000 -2510.94681 0.00000 DYNA PRESS> 0.00000 -1910.62391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369100 UPDECI: Nonbond update at step 369120 UPDECI: Nonbond update at step 369140 UPDECI: Nonbond update at step 369160 UPDECI: Nonbond update at step 369180 DYNA> 369200 738.40000 -3794.05878 2020.49668 -5814.55546 296.12937 DYNA PROP> 21.01384 -3775.00816 2078.78670 19.05062 859.81499 DYNA INTERN> 633.66539 981.28832 0.00000 398.63117 305.82223 DYNA EXTERN> -1910.79862 -3725.28089 0.00000 -2497.88307 0.00000 DYNA PRESS> 0.00000 -573.20999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 369200 738.40000 -3794.05878 2020.49668 -5814.55546 296.12937 DYNA PROP> 21.01384 -3776.05433 2078.78670 18.00445 859.81499 DYNA INTERN> 633.66539 981.28832 0.00000 398.63117 305.82223 DYNA EXTERN> -1910.79862 -3725.28089 0.00000 -2497.88307 0.00000 DYNA PRESS> 0.00000 -573.20999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369200 UPDECI: Nonbond update at step 369220 UPDECI: Nonbond update at step 369240 UPDECI: Nonbond update at step 369260 UPDECI: Nonbond update at step 369280 DYNA> 369300 738.60000 -3793.92984 2058.39203 -5852.32188 301.68341 DYNA PROP> 21.21735 -3774.97626 2117.06147 18.95358 1967.20777 DYNA INTERN> 666.36756 941.69671 0.00000 366.97469 299.97348 DYNA EXTERN> -1910.61036 -3728.67727 0.00000 -2488.04668 0.00000 DYNA PRESS> 0.00000 -1311.47184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369300 UPDECI: Nonbond update at step 369320 UPDECI: Nonbond update at step 369340 UPDECI: Nonbond update at step 369360 UPDECI: Nonbond update at step 369380 DYNA> 369400 738.80000 -3794.37416 2061.52506 -5855.89922 302.14259 DYNA PROP> 21.04202 -3775.05667 2120.10760 19.31749 2150.08840 DYNA INTERN> 665.54888 952.19487 0.00000 405.43553 296.41666 DYNA EXTERN> -1902.85360 -3765.71823 0.00000 -2506.92333 0.00000 DYNA PRESS> 0.00000 -1433.39227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 369400 738.80000 -3794.37416 2061.52506 -5855.89922 302.14259 DYNA PROP> 21.04202 -3770.27607 2120.10760 24.09810 2150.08840 DYNA INTERN> 665.54888 952.19487 0.00000 405.43553 296.41666 DYNA EXTERN> -1902.85360 -3765.71823 0.00000 -2506.92333 0.00000 DYNA PRESS> 0.00000 -1433.39227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369400 UPDECI: Nonbond update at step 369420 UPDECI: Nonbond update at step 369440 UPDECI: Nonbond update at step 369460 UPDECI: Nonbond update at step 369480 DYNA> 369500 739.00000 -3794.48958 2039.80848 -5834.29807 298.95976 DYNA PROP> 21.04325 -3775.51246 2097.80804 18.97712 2651.11554 DYNA INTERN> 662.47296 926.16446 0.00000 398.45904 308.85045 DYNA EXTERN> -1877.26518 -3753.43142 0.00000 -2499.54839 0.00000 DYNA PRESS> 0.00000 -1767.41036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369500 UPDECI: Nonbond update at step 369520 UPDECI: Nonbond update at step 369540 UPDECI: Nonbond update at step 369560 UPDECI: Nonbond update at step 369580 DYNA> 369600 739.20000 -3792.97213 2014.55364 -5807.52576 295.25834 DYNA PROP> 21.46050 -3775.50549 2074.24659 17.46663 1955.50449 DYNA INTERN> 662.57754 936.00319 0.00000 389.39824 306.87315 DYNA EXTERN> -1869.61232 -3721.64547 0.00000 -2511.12010 0.00000 DYNA PRESS> 0.00000 -1303.66966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 369600 739.20000 -3792.97213 2014.55364 -5807.52576 295.25834 DYNA PROP> 21.46050 -3771.72197 2074.24659 21.25016 1955.50449 DYNA INTERN> 662.57754 936.00319 0.00000 389.39824 306.87315 DYNA EXTERN> -1869.61232 -3721.64547 0.00000 -2511.12010 0.00000 DYNA PRESS> 0.00000 -1303.66966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369600 UPDECI: Nonbond update at step 369620 UPDECI: Nonbond update at step 369640 UPDECI: Nonbond update at step 369660 UPDECI: Nonbond update at step 369680 DYNA> 369700 739.40000 -3794.03474 2047.07348 -5841.10821 300.02453 DYNA PROP> 21.32095 -3775.84054 2106.41225 18.19419 1438.11314 DYNA INTERN> 662.91491 925.74006 0.00000 390.03545 302.21608 DYNA EXTERN> -1825.07192 -3777.57138 0.00000 -2519.37141 0.00000 DYNA PRESS> 0.00000 -958.74209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369700 UPDECI: Nonbond update at step 369720 UPDECI: Nonbond update at step 369740 UPDECI: Nonbond update at step 369760 UPDECI: Nonbond update at step 369780 DYNA> 369800 739.60000 -3797.05244 2085.04288 -5882.09532 305.58943 DYNA PROP> 20.58585 -3776.03683 2141.38771 21.01561 2791.87147 DYNA INTERN> 633.04384 922.40135 0.00000 386.67908 306.52944 DYNA EXTERN> -1835.07132 -3766.61606 0.00000 -2529.06165 0.00000 DYNA PRESS> 0.00000 -1861.24765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 369800 739.60000 -3797.05244 2085.04288 -5882.09532 305.58943 DYNA PROP> 20.58585 -3773.80551 2141.38771 23.24693 2791.87147 DYNA INTERN> 633.04384 922.40135 0.00000 386.67908 306.52944 DYNA EXTERN> -1835.07132 -3766.61606 0.00000 -2529.06165 0.00000 DYNA PRESS> 0.00000 -1861.24765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369800 UPDECI: Nonbond update at step 369820 UPDECI: Nonbond update at step 369840 UPDECI: Nonbond update at step 369860 UPDECI: Nonbond update at step 369880 DYNA> 369900 739.80000 -3795.94277 2041.33387 -5837.27664 299.18332 DYNA PROP> 20.90807 -3776.86712 2099.26782 19.07565 2216.83669 DYNA INTERN> 650.97760 948.86070 0.00000 405.60427 295.43145 DYNA EXTERN> -1846.65988 -3756.26161 0.00000 -2535.22917 0.00000 DYNA PRESS> 0.00000 -1477.89113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 369900 UPDECI: Nonbond update at step 369920 UPDECI: Nonbond update at step 369940 UPDECI: Nonbond update at step 369960 UPDECI: Nonbond update at step 369980 DYNA> 370000 740.00000 -3795.88438 2053.25557 -5849.13995 300.93060 DYNA PROP> 20.87265 -3776.43759 2110.26943 19.44679 2805.79999 DYNA INTERN> 665.67411 931.11173 0.00000 383.52781 318.79133 DYNA EXTERN> -1876.10322 -3743.59212 0.00000 -2528.54959 0.00000 DYNA PRESS> 0.00000 -1870.53332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 740.00000 -3794.88830 2041.58752 -5836.47582 299.22050 AVER PROP> 21.09524 -3775.50497 2099.75168 19.38333 2077.96944 AVER INTERN> 658.76308 942.72418 0.00000 388.51571 305.34493 AVER EXTERN> -1876.07862 -3744.28064 0.00000 -2511.46447 0.00000 AVER PRESS> 0.00000 -1385.31296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 740.00000 1.23489 24.76122 25.40249 3.62907 FLUC PROP> 0.22524 0.62236 24.13871 1.21328 648.17336 FLUC INTERN> 18.63018 21.77724 0.00000 13.24886 11.24359 FLUC EXTERN> 30.34842 18.61733 0.00000 15.41321 0.00000 FLUC PRESS> 0.00000 432.11557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.50412398E-03 -1.50412398E-03 E AT STEP 0 : -3774.7522 -3774.7522 CORR. COEFFICIENT : -0.69766796 -0.69766796 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 370000 740.00000 -3795.88438 2053.25557 -5849.13995 300.93060 DYNA PROP> 20.87265 -3783.64067 2110.26943 12.24371 2805.79999 DYNA INTERN> 665.67411 931.11173 0.00000 383.52781 318.79133 DYNA EXTERN> -1876.10322 -3743.59212 0.00000 -2528.54959 0.00000 DYNA PRESS> 0.00000 -1870.53332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370000 UPDECI: Nonbond update at step 370020 UPDECI: Nonbond update at step 370040 UPDECI: Nonbond update at step 370060 UPDECI: Nonbond update at step 370080 DYNA> 370100 740.20000 -3794.45871 2066.96099 -5861.41969 302.93930 DYNA PROP> 21.13995 -3776.08822 2125.68719 18.37049 1812.25825 DYNA INTERN> 670.94785 941.92551 0.00000 376.41157 305.05219 DYNA EXTERN> -1855.98265 -3760.50872 0.00000 -2539.26543 0.00000 DYNA PRESS> 0.00000 -1208.17216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370100 UPDECI: Nonbond update at step 370120 UPDECI: Nonbond update at step 370140 UPDECI: Nonbond update at step 370160 UPDECI: Nonbond update at step 370180 DYNA> 370200 740.40000 -3794.01439 2039.42262 -5833.43701 298.90320 DYNA PROP> 20.93974 -3775.44007 2097.69406 18.57432 2049.37428 DYNA INTERN> 644.46741 933.70447 0.00000 387.37114 293.76485 DYNA EXTERN> -1869.43358 -3695.18660 0.00000 -2528.12472 0.00000 DYNA PRESS> 0.00000 -1366.24952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 370200 740.40000 -3794.01439 2039.42262 -5833.43701 298.90320 DYNA PROP> 20.93974 -3775.06203 2097.69406 18.95235 2049.37428 DYNA INTERN> 644.46741 933.70447 0.00000 387.37114 293.76485 DYNA EXTERN> -1869.43358 -3695.18660 0.00000 -2528.12472 0.00000 DYNA PRESS> 0.00000 -1366.24952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370200 UPDECI: Nonbond update at step 370220 UPDECI: Nonbond update at step 370240 UPDECI: Nonbond update at step 370260 UPDECI: Nonbond update at step 370280 DYNA> 370300 740.60000 -3793.18764 2010.53124 -5803.71889 294.66881 DYNA PROP> 21.21956 -3774.68622 2068.97955 18.50142 2434.83138 DYNA INTERN> 660.01252 964.21390 0.00000 395.42920 297.63473 DYNA EXTERN> -1884.33402 -3733.45456 0.00000 -2503.22065 0.00000 DYNA PRESS> 0.00000 -1623.22092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370300 UPDECI: Nonbond update at step 370320 UPDECI: Nonbond update at step 370340 UPDECI: Nonbond update at step 370360 UPDECI: Nonbond update at step 370380 DYNA> 370400 740.80000 -3794.97645 2052.63218 -5847.60862 300.83923 DYNA PROP> 20.74545 -3775.26481 2109.50364 19.71163 2036.85486 DYNA INTERN> 637.28665 944.18465 0.00000 384.45982 317.09519 DYNA EXTERN> -1859.29998 -3763.52020 0.00000 -2507.81476 0.00000 DYNA PRESS> 0.00000 -1357.90324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 370400 740.80000 -3794.97645 2052.63218 -5847.60862 300.83923 DYNA PROP> 20.74545 -3774.95562 2109.50364 20.02082 2036.85486 DYNA INTERN> 637.28665 944.18465 0.00000 384.45982 317.09519 DYNA EXTERN> -1859.29998 -3763.52020 0.00000 -2507.81476 0.00000 DYNA PRESS> 0.00000 -1357.90324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370400 UPDECI: Nonbond update at step 370420 UPDECI: Nonbond update at step 370440 UPDECI: Nonbond update at step 370460 UPDECI: Nonbond update at step 370480 DYNA> 370500 741.00000 -3794.52481 2092.95351 -5887.47833 306.74883 DYNA PROP> 20.56643 -3774.35023 2149.46967 20.17458 1253.73503 DYNA INTERN> 604.86511 927.72670 0.00000 373.23164 317.13166 DYNA EXTERN> -1858.77731 -3734.96594 0.00000 -2516.69018 0.00000 DYNA PRESS> 0.00000 -835.82335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370500 UPDECI: Nonbond update at step 370520 UPDECI: Nonbond update at step 370540 UPDECI: Nonbond update at step 370560 UPDECI: Nonbond update at step 370580 DYNA> 370600 741.20000 -3794.91308 2094.72392 -5889.63700 307.00831 DYNA PROP> 20.71672 -3774.41115 2150.92471 20.50194 1904.68874 DYNA INTERN> 635.05873 932.16964 0.00000 366.63277 304.12627 DYNA EXTERN> -1877.04365 -3726.42294 0.00000 -2524.15781 0.00000 DYNA PRESS> 0.00000 -1269.79250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 370600 741.20000 -3794.91308 2094.72392 -5889.63700 307.00831 DYNA PROP> 20.71672 -3780.74761 2150.92471 14.16548 1904.68874 DYNA INTERN> 635.05873 932.16964 0.00000 366.63277 304.12627 DYNA EXTERN> -1877.04365 -3726.42294 0.00000 -2524.15781 0.00000 DYNA PRESS> 0.00000 -1269.79250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370600 UPDECI: Nonbond update at step 370620 UPDECI: Nonbond update at step 370640 UPDECI: Nonbond update at step 370660 UPDECI: Nonbond update at step 370680 DYNA> 370700 741.40000 -3790.44804 1982.25646 -5772.70451 290.52478 DYNA PROP> 21.90227 -3774.82619 2043.85116 15.62185 1533.49419 DYNA INTERN> 688.85305 936.02158 0.00000 376.82246 331.42707 DYNA EXTERN> -1856.29057 -3714.34753 0.00000 -2535.19056 0.00000 DYNA PRESS> 0.00000 -1022.32946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370700 UPDECI: Nonbond update at step 370720 UPDECI: Nonbond update at step 370740 UPDECI: Nonbond update at step 370760 UPDECI: Nonbond update at step 370780 DYNA> 370800 741.60000 -3796.04488 2043.59483 -5839.63971 299.51469 DYNA PROP> 20.76449 -3774.73244 2099.76863 21.31244 2277.15361 DYNA INTERN> 647.50840 940.83647 0.00000 375.59186 302.89386 DYNA EXTERN> -1831.92440 -3731.73841 0.00000 -2542.80749 0.00000 DYNA PRESS> 0.00000 -1518.10241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 370800 741.60000 -3796.04488 2043.59483 -5839.63971 299.51469 DYNA PROP> 20.76449 -3774.88330 2099.76863 21.16158 2277.15361 DYNA INTERN> 647.50840 940.83647 0.00000 375.59186 302.89386 DYNA EXTERN> -1831.92440 -3731.73841 0.00000 -2542.80749 0.00000 DYNA PRESS> 0.00000 -1518.10241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370800 UPDECI: Nonbond update at step 370820 UPDECI: Nonbond update at step 370840 UPDECI: Nonbond update at step 370860 UPDECI: Nonbond update at step 370880 DYNA> 370900 741.80000 -3795.37694 2020.69619 -5816.07313 296.15861 DYNA PROP> 21.04069 -3775.41461 2078.49811 19.96233 459.46452 DYNA INTERN> 633.83709 971.20461 0.00000 373.61039 293.10184 DYNA EXTERN> -1822.23916 -3731.95796 0.00000 -2533.62994 0.00000 DYNA PRESS> 0.00000 -306.30968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370900 UPDECI: Nonbond update at step 370920 UPDECI: Nonbond update at step 370940 UPDECI: Nonbond update at step 370960 UPDECI: Nonbond update at step 370980 DYNA> 371000 742.00000 -3794.91185 2013.82346 -5808.73531 295.15132 DYNA PROP> 21.25309 -3775.91080 2071.86278 19.00105 778.36244 DYNA INTERN> 666.59161 970.75689 0.00000 378.97123 298.99643 DYNA EXTERN> -1828.19110 -3761.74368 0.00000 -2534.11668 0.00000 DYNA PRESS> 0.00000 -518.90830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 742.00000 -3794.31986 2034.93185 -5829.25171 298.24502 AVER PROP> 21.05818 -3775.04164 2092.77199 19.27821 2089.66732 AVER INTERN> 657.69430 943.76447 0.00000 383.37271 303.11786 AVER EXTERN> -1851.68690 -3739.59951 0.00000 -2525.91465 0.00000 AVER PRESS> 0.00000 -1393.11154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 742.00000 1.28933 26.78443 27.52114 3.92560 FLUC PROP> 0.24045 0.60163 26.09461 1.25171 742.19293 FLUC INTERN> 17.33465 19.90441 0.00000 10.46285 12.17171 FLUC EXTERN> 21.04098 23.23518 0.00000 13.62875 0.00000 FLUC PRESS> 0.00000 494.79529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.90388230E-04 5.90388230E-04 E AT STEP 0 : -3775.3371 -3775.3371 CORR. COEFFICIENT : 0.28328126 0.28328126 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 371000 742.00000 -3794.91185 2013.82346 -5808.73531 295.15132 DYNA PROP> 21.25309 -3785.83304 2071.86278 9.07880 778.36244 DYNA INTERN> 666.59161 970.75689 0.00000 378.97123 298.99643 DYNA EXTERN> -1828.19110 -3761.74368 0.00000 -2534.11668 0.00000 DYNA PRESS> 0.00000 -518.90830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371000 UPDECI: Nonbond update at step 371020 UPDECI: Nonbond update at step 371040 UPDECI: Nonbond update at step 371060 UPDECI: Nonbond update at step 371080 DYNA> 371100 742.20000 -3793.90480 2045.19896 -5839.10376 299.74980 DYNA PROP> 21.13475 -3774.97839 2103.14068 18.92641 1573.90854 DYNA INTERN> 645.46344 909.51105 0.00000 388.59945 317.02997 DYNA EXTERN> -1832.24303 -3735.04108 0.00000 -2532.42356 0.00000 DYNA PRESS> 0.00000 -1049.27236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371100 UPDECI: Nonbond update at step 371120 UPDECI: Nonbond update at step 371140 UPDECI: Nonbond update at step 371160 UPDECI: Nonbond update at step 371180 DYNA> 371200 742.40000 -3793.35285 2004.74844 -5798.10130 293.82126 DYNA PROP> 21.08705 -3774.58184 2062.56539 18.77102 1513.45154 DYNA INTERN> 658.60391 940.77059 0.00000 393.90864 328.49684 DYNA EXTERN> -1811.26474 -3793.68365 0.00000 -2514.93288 0.00000 DYNA PRESS> 0.00000 -1008.96769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 371200 742.40000 -3793.35285 2004.74844 -5798.10130 293.82126 DYNA PROP> 21.08705 -3773.07547 2062.56539 20.27739 1513.45154 DYNA INTERN> 658.60391 940.77059 0.00000 393.90864 328.49684 DYNA EXTERN> -1811.26474 -3793.68365 0.00000 -2514.93288 0.00000 DYNA PRESS> 0.00000 -1008.96769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371200 UPDECI: Nonbond update at step 371220 UPDECI: Nonbond update at step 371240 UPDECI: Nonbond update at step 371260 UPDECI: Nonbond update at step 371280 DYNA> 371300 742.60000 -3794.35332 2018.93792 -5813.29125 295.90091 DYNA PROP> 20.95180 -3774.25396 2075.94566 20.09937 2712.58810 DYNA INTERN> 660.44617 956.33743 0.00000 377.02906 314.66757 DYNA EXTERN> -1859.68268 -3747.09161 0.00000 -2514.99718 0.00000 DYNA PRESS> 0.00000 -1808.39206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371300 UPDECI: Nonbond update at step 371320 UPDECI: Nonbond update at step 371340 UPDECI: Nonbond update at step 371360 UPDECI: Nonbond update at step 371380 DYNA> 371400 742.80000 -3793.14003 2049.44368 -5842.58371 300.37192 DYNA PROP> 21.00300 -3773.29469 2106.18738 19.84534 1468.66628 DYNA INTERN> 682.69473 941.29621 0.00000 375.14990 273.59778 DYNA EXTERN> -1839.20255 -3767.89162 0.00000 -2508.22815 0.00000 DYNA PRESS> 0.00000 -979.11085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 371400 742.80000 -3793.14003 2049.44368 -5842.58371 300.37192 DYNA PROP> 21.00300 -3771.93112 2106.18738 21.20891 1468.66628 DYNA INTERN> 682.69473 941.29621 0.00000 375.14990 273.59778 DYNA EXTERN> -1839.20255 -3767.89162 0.00000 -2508.22815 0.00000 DYNA PRESS> 0.00000 -979.11085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371400 UPDECI: Nonbond update at step 371420 UPDECI: Nonbond update at step 371440 UPDECI: Nonbond update at step 371460 UPDECI: Nonbond update at step 371480 DYNA> 371500 743.00000 -3792.40136 2018.47038 -5810.87174 295.83239 DYNA PROP> 21.07111 -3773.68352 2075.61038 18.71783 2496.46105 DYNA INTERN> 657.09243 950.53016 0.00000 396.89620 318.87338 DYNA EXTERN> -1897.69443 -3711.23928 0.00000 -2525.33021 0.00000 DYNA PRESS> 0.00000 -1664.30736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371500 UPDECI: Nonbond update at step 371520 UPDECI: Nonbond update at step 371540 UPDECI: Nonbond update at step 371560 UPDECI: Nonbond update at step 371580 DYNA> 371600 743.20000 -3792.08536 2004.28783 -5796.37319 293.75375 DYNA PROP> 21.20232 -3773.63092 2061.98432 18.45444 2920.95981 DYNA INTERN> 662.35257 973.23147 0.00000 391.92225 301.08883 DYNA EXTERN> -1875.30532 -3718.73253 0.00000 -2530.93046 0.00000 DYNA PRESS> 0.00000 -1947.30654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 371600 743.20000 -3792.08536 2004.28783 -5796.37319 293.75375 DYNA PROP> 21.20232 -3772.81806 2061.98432 19.26730 2920.95981 DYNA INTERN> 662.35257 973.23147 0.00000 391.92225 301.08883 DYNA EXTERN> -1875.30532 -3718.73253 0.00000 -2530.93046 0.00000 DYNA PRESS> 0.00000 -1947.30654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371600 UPDECI: Nonbond update at step 371620 UPDECI: Nonbond update at step 371640 UPDECI: Nonbond update at step 371660 UPDECI: Nonbond update at step 371680 DYNA> 371700 743.40000 -3792.62352 2006.07804 -5798.70156 294.01613 DYNA PROP> 21.19735 -3773.61644 2063.52482 19.00708 1598.23279 DYNA INTERN> 657.38605 952.27293 0.00000 401.99561 306.25888 DYNA EXTERN> -1864.76600 -3731.98985 0.00000 -2519.85918 0.00000 DYNA PRESS> 0.00000 -1065.48853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371700 UPDECI: Nonbond update at step 371720 UPDECI: Nonbond update at step 371740 UPDECI: Nonbond update at step 371760 UPDECI: Nonbond update at step 371780 DYNA> 371800 743.60000 -3790.87111 1976.06452 -5766.93563 289.61727 DYNA PROP> 21.50283 -3773.35598 2034.93662 17.51514 1354.79198 DYNA INTERN> 661.85737 991.60166 0.00000 400.00030 312.24537 DYNA EXTERN> -1823.57977 -3784.40514 0.00000 -2524.65541 0.00000 DYNA PRESS> 0.00000 -903.19465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 371800 743.60000 -3790.87111 1976.06452 -5766.93563 289.61727 DYNA PROP> 21.50283 -3773.69839 2034.93662 17.17273 1354.79198 DYNA INTERN> 661.85737 991.60166 0.00000 400.00030 312.24537 DYNA EXTERN> -1823.57977 -3784.40514 0.00000 -2524.65541 0.00000 DYNA PRESS> 0.00000 -903.19465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371800 UPDECI: Nonbond update at step 371820 UPDECI: Nonbond update at step 371840 UPDECI: Nonbond update at step 371860 UPDECI: Nonbond update at step 371880 DYNA> 371900 743.80000 -3793.97624 2054.57268 -5848.54892 301.12364 DYNA PROP> 20.92335 -3772.81200 2110.69379 21.16423 1180.96485 DYNA INTERN> 641.61316 910.54115 0.00000 394.51096 292.31412 DYNA EXTERN> -1818.98794 -3762.19529 0.00000 -2506.34507 0.00000 DYNA PRESS> 0.00000 -787.30990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 371900 UPDECI: Nonbond update at step 371920 UPDECI: Nonbond update at step 371940 UPDECI: Nonbond update at step 371960 UPDECI: Nonbond update at step 371980 DYNA> 372000 744.00000 -3793.19567 2072.62022 -5865.81588 303.76873 DYNA PROP> 21.03453 -3773.49344 2130.06691 19.70222 2120.53029 DYNA INTERN> 629.03820 953.45582 0.00000 380.87317 305.37145 DYNA EXTERN> -1888.85053 -3718.60792 0.00000 -2527.09608 0.00000 DYNA PRESS> 0.00000 -1413.68686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 744.00000 -3792.96173 2034.17990 -5827.14163 298.13482 AVER PROP> 21.07255 -3773.80885 2091.63100 19.15288 2024.93854 AVER INTERN> 655.57155 943.97754 0.00000 388.12380 306.14549 AVER EXTERN> -1857.72108 -3741.72792 0.00000 -2521.51101 0.00000 AVER PRESS> 0.00000 -1349.95903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 744.00000 1.30055 25.12221 25.67389 3.68198 FLUC PROP> 0.21549 0.73926 24.54203 1.15905 667.83958 FLUC INTERN> 17.44730 21.55451 0.00000 13.16721 11.43378 FLUC EXTERN> 20.42755 20.78065 0.00000 7.90344 0.00000 FLUC PRESS> 0.00000 445.22639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.19665047E-03 2.19665047E-03 E AT STEP 0 : -3774.9083 -3774.9083 CORR. COEFFICIENT : 0.85777135 0.85777135 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 372000 744.00000 -3793.19567 2072.62022 -5865.81588 303.76873 DYNA PROP> 21.03453 -3775.65239 2130.06691 17.54328 2120.53029 DYNA INTERN> 629.03820 953.45582 0.00000 380.87317 305.37145 DYNA EXTERN> -1888.85053 -3718.60792 0.00000 -2527.09608 0.00000 DYNA PRESS> 0.00000 -1413.68686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372000 UPDECI: Nonbond update at step 372020 UPDECI: Nonbond update at step 372040 UPDECI: Nonbond update at step 372060 UPDECI: Nonbond update at step 372080 DYNA> 372100 744.20000 -3792.73261 2041.04693 -5833.77954 299.14127 DYNA PROP> 21.15649 -3774.11292 2099.34884 18.61969 2095.74807 DYNA INTERN> 652.09578 969.37618 0.00000 383.61285 307.54214 DYNA EXTERN> -1835.20068 -3768.62653 0.00000 -2542.57928 0.00000 DYNA PRESS> 0.00000 -1397.16538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372100 UPDECI: Nonbond update at step 372120 UPDECI: Nonbond update at step 372140 UPDECI: Nonbond update at step 372160 UPDECI: Nonbond update at step 372180 DYNA> 372200 744.40000 -3792.77718 2036.20483 -5828.98200 298.43159 DYNA PROP> 21.11704 -3774.05303 2094.14081 18.72414 1460.67865 DYNA INTERN> 624.22621 940.18383 0.00000 389.57121 314.83741 DYNA EXTERN> -1858.31573 -3691.31380 0.00000 -2548.17113 0.00000 DYNA PRESS> 0.00000 -973.78577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 372200 744.40000 -3792.77718 2036.20483 -5828.98200 298.43159 DYNA PROP> 21.11704 -3775.27551 2094.14081 17.50167 1460.67865 DYNA INTERN> 624.22621 940.18383 0.00000 389.57121 314.83741 DYNA EXTERN> -1858.31573 -3691.31380 0.00000 -2548.17113 0.00000 DYNA PRESS> 0.00000 -973.78577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372200 UPDECI: Nonbond update at step 372220 UPDECI: Nonbond update at step 372240 UPDECI: Nonbond update at step 372260 UPDECI: Nonbond update at step 372280 DYNA> 372300 744.60000 -3792.13660 2039.64619 -5831.78279 298.93597 DYNA PROP> 21.26866 -3773.82635 2098.15689 18.31025 1011.93178 DYNA INTERN> 647.49583 966.02037 0.00000 382.43766 310.70230 DYNA EXTERN> -1860.15588 -3751.92597 0.00000 -2526.35709 0.00000 DYNA PRESS> 0.00000 -674.62119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372300 UPDECI: Nonbond update at step 372320 UPDECI: Nonbond update at step 372340 UPDECI: Nonbond update at step 372360 UPDECI: Nonbond update at step 372380 DYNA> 372400 744.80000 -3793.26824 2028.61606 -5821.88430 297.31937 DYNA PROP> 20.96514 -3773.55958 2086.16247 19.70865 2107.65314 DYNA INTERN> 652.38962 954.42885 0.00000 399.11133 309.35902 DYNA EXTERN> -1847.88742 -3760.70847 0.00000 -2528.57723 0.00000 DYNA PRESS> 0.00000 -1405.10210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 372400 744.80000 -3793.26824 2028.61606 -5821.88430 297.31937 DYNA PROP> 20.96514 -3772.04474 2086.16247 21.22349 2107.65314 DYNA INTERN> 652.38962 954.42885 0.00000 399.11133 309.35902 DYNA EXTERN> -1847.88742 -3760.70847 0.00000 -2528.57723 0.00000 DYNA PRESS> 0.00000 -1405.10210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372400 UPDECI: Nonbond update at step 372420 UPDECI: Nonbond update at step 372440 UPDECI: Nonbond update at step 372460 UPDECI: Nonbond update at step 372480 DYNA> 372500 745.00000 -3792.56552 2030.25635 -5822.82187 297.55977 DYNA PROP> 21.29009 -3774.03021 2089.01239 18.53531 2560.30732 DYNA INTERN> 652.44938 993.97542 0.00000 380.50599 305.43787 DYNA EXTERN> -1839.98080 -3787.49280 0.00000 -2527.71693 0.00000 DYNA PRESS> 0.00000 -1706.87154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372500 UPDECI: Nonbond update at step 372520 UPDECI: Nonbond update at step 372540 UPDECI: Nonbond update at step 372560 UPDECI: Nonbond update at step 372580 DYNA> 372600 745.20000 -3789.70137 2006.31833 -5796.01970 294.05135 DYNA PROP> 21.55297 -3772.59685 2066.38919 17.10452 2343.70366 DYNA INTERN> 679.00474 954.75316 0.00000 395.49834 302.54621 DYNA EXTERN> -1854.70002 -3748.16473 0.00000 -2524.95739 0.00000 DYNA PRESS> 0.00000 -1562.46910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 372600 745.20000 -3789.70137 2006.31833 -5796.01970 294.05135 DYNA PROP> 21.55297 -3769.86873 2066.38919 19.83265 2343.70366 DYNA INTERN> 679.00474 954.75316 0.00000 395.49834 302.54621 DYNA EXTERN> -1854.70002 -3748.16473 0.00000 -2524.95739 0.00000 DYNA PRESS> 0.00000 -1562.46910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372600 UPDECI: Nonbond update at step 372620 UPDECI: Nonbond update at step 372640 UPDECI: Nonbond update at step 372660 UPDECI: Nonbond update at step 372680 DYNA> 372700 745.40000 -3789.26668 1985.54127 -5774.80795 291.00621 DYNA PROP> 21.55399 -3772.54465 2045.60091 16.72203 1709.04498 DYNA INTERN> 668.56920 994.57159 0.00000 373.00738 304.14526 DYNA EXTERN> -1830.01733 -3778.35930 0.00000 -2506.72473 0.00000 DYNA PRESS> 0.00000 -1139.36332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372700 UPDECI: Nonbond update at step 372720 UPDECI: Nonbond update at step 372740 UPDECI: Nonbond update at step 372760 UPDECI: Nonbond update at step 372780 DYNA> 372800 745.60000 -3791.91189 2047.38678 -5839.29867 300.07045 DYNA PROP> 21.10715 -3771.90234 2104.42881 20.00954 2323.79198 DYNA INTERN> 680.35711 927.45793 0.00000 372.55132 315.02073 DYNA EXTERN> -1863.22451 -3759.04080 0.00000 -2512.42044 0.00000 DYNA PRESS> 0.00000 -1549.19466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 372800 745.60000 -3791.91189 2047.38678 -5839.29867 300.07045 DYNA PROP> 21.10715 -3773.30476 2104.42881 18.60713 2323.79198 DYNA INTERN> 680.35711 927.45793 0.00000 372.55132 315.02073 DYNA EXTERN> -1863.22451 -3759.04080 0.00000 -2512.42044 0.00000 DYNA PRESS> 0.00000 -1549.19466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372800 UPDECI: Nonbond update at step 372820 UPDECI: Nonbond update at step 372840 UPDECI: Nonbond update at step 372860 UPDECI: Nonbond update at step 372880 DYNA> 372900 745.80000 -3792.50191 2061.57455 -5854.07646 302.14985 DYNA PROP> 20.97309 -3771.33460 2117.82357 21.16732 969.30461 DYNA INTERN> 644.70290 926.18928 0.00000 396.81772 304.80404 DYNA EXTERN> -1864.97943 -3752.75236 0.00000 -2508.85861 0.00000 DYNA PRESS> 0.00000 -646.20307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 372900 UPDECI: Nonbond update at step 372920 UPDECI: Nonbond update at step 372940 UPDECI: Nonbond update at step 372960 UPDECI: Nonbond update at step 372980 DYNA> 373000 746.00000 -3791.11115 2041.64122 -5832.75237 299.22837 DYNA PROP> 21.32887 -3771.60823 2100.17405 19.50292 1878.59493 DYNA INTERN> 684.61621 935.20554 0.00000 376.17053 299.55213 DYNA EXTERN> -1892.77387 -3731.18318 0.00000 -2504.33972 0.00000 DYNA PRESS> 0.00000 -1252.39662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 746.00000 -3792.28280 2035.91720 -5828.20000 298.38944 AVER PROP> 21.14779 -3772.98067 2093.82950 19.30213 2155.51206 AVER INTERN> 662.57703 944.92236 0.00000 384.37069 306.12387 AVER EXTERN> -1853.24514 -3748.20701 0.00000 -2524.74179 0.00000 AVER PRESS> 0.00000 -1437.00804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 746.00000 1.42769 25.47354 26.06858 3.73347 FLUC PROP> 0.20155 1.06386 24.88303 1.08955 783.29573 FLUC INTERN> 18.14476 20.98022 0.00000 12.77365 10.42429 FLUC EXTERN> 20.61439 23.73202 0.00000 14.02997 0.00000 FLUC PRESS> 0.00000 522.19715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.38569625E-03 3.38569625E-03 E AT STEP 0 : -3774.6752 -3774.6752 CORR. COEFFICIENT : 0.91869757 0.91869757 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 373000 746.00000 -3791.11115 2041.64122 -5832.75237 299.22837 DYNA PROP> 21.32887 -3775.93495 2100.17405 15.17621 1878.59493 DYNA INTERN> 684.61621 935.20554 0.00000 376.17053 299.55213 DYNA EXTERN> -1892.77387 -3731.18318 0.00000 -2504.33972 0.00000 DYNA PRESS> 0.00000 -1252.39662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373000 UPDECI: Nonbond update at step 373020 UPDECI: Nonbond update at step 373040 UPDECI: Nonbond update at step 373060 UPDECI: Nonbond update at step 373080 DYNA> 373100 746.20000 -3791.59833 2052.36844 -5843.96677 300.80058 DYNA PROP> 21.05869 -3771.11486 2109.68466 20.48347 2839.76535 DYNA INTERN> 674.79328 929.92729 0.00000 373.58260 315.75232 DYNA EXTERN> -1913.30795 -3715.57920 0.00000 -2509.13511 0.00000 DYNA PRESS> 0.00000 -1893.17690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373100 UPDECI: Nonbond update at step 373120 UPDECI: Nonbond update at step 373140 UPDECI: Nonbond update at step 373160 UPDECI: Nonbond update at step 373180 DYNA> 373200 746.40000 -3791.76732 2069.07321 -5860.84053 303.24887 DYNA PROP> 21.28196 -3771.59995 2127.59195 20.16737 3093.86816 DYNA INTERN> 680.11890 911.75168 0.00000 390.12263 297.31842 DYNA EXTERN> -1864.98301 -3768.94412 0.00000 -2506.22504 0.00000 DYNA PRESS> 0.00000 -2062.57877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 373200 746.40000 -3791.76732 2069.07321 -5860.84053 303.24887 DYNA PROP> 21.28196 -3772.62121 2127.59195 19.14611 3093.86816 DYNA INTERN> 680.11890 911.75168 0.00000 390.12263 297.31842 DYNA EXTERN> -1864.98301 -3768.94412 0.00000 -2506.22504 0.00000 DYNA PRESS> 0.00000 -2062.57877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373200 UPDECI: Nonbond update at step 373220 UPDECI: Nonbond update at step 373240 UPDECI: Nonbond update at step 373260 UPDECI: Nonbond update at step 373280 DYNA> 373300 746.60000 -3792.18051 2050.19288 -5842.37339 300.48172 DYNA PROP> 21.01721 -3771.31053 2107.95361 20.86997 1887.03995 DYNA INTERN> 643.23938 954.82487 0.00000 390.00188 295.81494 DYNA EXTERN> -1863.88942 -3746.52453 0.00000 -2515.84050 0.00000 DYNA PRESS> 0.00000 -1258.02664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373300 UPDECI: Nonbond update at step 373320 UPDECI: Nonbond update at step 373340 UPDECI: Nonbond update at step 373360 UPDECI: Nonbond update at step 373380 DYNA> 373400 746.80000 -3789.42890 2002.55970 -5791.98860 293.50048 DYNA PROP> 21.44979 -3771.36738 2062.91872 18.06152 2794.70960 DYNA INTERN> 668.21676 966.11241 0.00000 387.70139 302.64074 DYNA EXTERN> -1835.58108 -3751.62783 0.00000 -2529.45099 0.00000 DYNA PRESS> 0.00000 -1863.13973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 373400 746.80000 -3789.42890 2002.55970 -5791.98860 293.50048 DYNA PROP> 21.44979 -3769.37778 2062.91872 20.05112 2794.70960 DYNA INTERN> 668.21676 966.11241 0.00000 387.70139 302.64074 DYNA EXTERN> -1835.58108 -3751.62783 0.00000 -2529.45099 0.00000 DYNA PRESS> 0.00000 -1863.13973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373400 UPDECI: Nonbond update at step 373420 UPDECI: Nonbond update at step 373440 UPDECI: Nonbond update at step 373460 UPDECI: Nonbond update at step 373480 DYNA> 373500 747.00000 -3791.85516 2073.65446 -5865.50962 303.92031 DYNA PROP> 21.24112 -3771.50124 2132.10025 20.35392 2756.43991 DYNA INTERN> 675.13840 908.05859 0.00000 381.10155 301.33589 DYNA EXTERN> -1871.45596 -3733.18643 0.00000 -2526.50166 0.00000 DYNA PRESS> 0.00000 -1837.62661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373500 UPDECI: Nonbond update at step 373520 UPDECI: Nonbond update at step 373540 UPDECI: Nonbond update at step 373560 UPDECI: Nonbond update at step 373580 DYNA> 373600 747.20000 -3790.47119 2039.53541 -5830.00660 298.91973 DYNA PROP> 21.50518 -3771.36625 2099.36811 19.10494 865.61012 DYNA INTERN> 684.46267 916.80493 0.00000 402.40568 281.69796 DYNA EXTERN> -1871.08904 -3743.49861 0.00000 -2500.79018 0.00000 DYNA PRESS> 0.00000 -577.07341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 373600 747.20000 -3790.47119 2039.53541 -5830.00660 298.91973 DYNA PROP> 21.50518 -3768.39368 2099.36811 22.07751 865.61012 DYNA INTERN> 684.46267 916.80493 0.00000 402.40568 281.69796 DYNA EXTERN> -1871.08904 -3743.49861 0.00000 -2500.79018 0.00000 DYNA PRESS> 0.00000 -577.07341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373600 UPDECI: Nonbond update at step 373620 UPDECI: Nonbond update at step 373640 UPDECI: Nonbond update at step 373660 UPDECI: Nonbond update at step 373680 DYNA> 373700 747.40000 -3789.53781 1982.25517 -5771.79298 290.52459 DYNA PROP> 21.45897 -3770.28227 2042.16780 19.25554 1636.71543 DYNA INTERN> 666.15179 957.89112 0.00000 390.20911 305.75782 DYNA EXTERN> -1855.76414 -3735.46223 0.00000 -2500.57645 0.00000 DYNA PRESS> 0.00000 -1091.14362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373700 UPDECI: Nonbond update at step 373720 UPDECI: Nonbond update at step 373740 UPDECI: Nonbond update at step 373760 UPDECI: Nonbond update at step 373780 DYNA> 373800 747.60000 -3789.05470 2026.20571 -5815.26040 296.96610 DYNA PROP> 21.54552 -3770.01815 2086.05328 19.03655 1509.05127 DYNA INTERN> 659.54345 943.52671 0.00000 384.46742 298.78206 DYNA EXTERN> -1874.67357 -3725.08821 0.00000 -2501.81827 0.00000 DYNA PRESS> 0.00000 -1006.03418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 373800 747.60000 -3789.05470 2026.20571 -5815.26040 296.96610 DYNA PROP> 21.54552 -3769.08469 2086.05328 19.97001 1509.05127 DYNA INTERN> 659.54345 943.52671 0.00000 384.46742 298.78206 DYNA EXTERN> -1874.67357 -3725.08821 0.00000 -2501.81827 0.00000 DYNA PRESS> 0.00000 -1006.03418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373800 UPDECI: Nonbond update at step 373820 UPDECI: Nonbond update at step 373840 UPDECI: Nonbond update at step 373860 UPDECI: Nonbond update at step 373880 DYNA> 373900 747.80000 -3790.56846 2036.24644 -5826.81490 298.43769 DYNA PROP> 21.30439 -3770.70925 2095.29399 19.85921 2555.10363 DYNA INTERN> 663.97821 942.92369 0.00000 368.72713 321.06275 DYNA EXTERN> -1870.85582 -3739.09491 0.00000 -2513.55595 0.00000 DYNA PRESS> 0.00000 -1703.40242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 373900 UPDECI: Nonbond update at step 373920 UPDECI: Nonbond update at step 373940 UPDECI: Nonbond update at step 373960 UPDECI: Nonbond update at step 373980 DYNA> 374000 748.00000 -3790.96830 2062.12707 -5853.09537 302.23083 DYNA PROP> 21.32150 -3770.40359 2120.01868 20.56470 1279.19532 DYNA INTERN> 672.33732 919.54745 0.00000 386.29325 319.65270 DYNA EXTERN> -1860.03754 -3778.46524 0.00000 -2512.42330 0.00000 DYNA PRESS> 0.00000 -852.79688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 748.00000 -3790.54701 2034.46167 -5825.00868 298.17611 AVER PROP> 21.34858 -3770.89478 2093.41597 19.65222 2086.99214 AVER INTERN> 670.33461 940.22535 0.00000 383.66594 302.03437 AVER EXTERN> -1871.86418 -3738.89773 0.00000 -2510.50704 0.00000 AVER PRESS> 0.00000 -1391.32809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 748.00000 1.09289 24.45206 25.11611 3.58376 FLUC PROP> 0.19748 0.51763 23.89928 1.07599 664.02444 FLUC INTERN> 16.49087 21.37853 0.00000 10.08510 11.14291 FLUC EXTERN> 19.01280 17.66110 0.00000 10.00690 0.00000 FLUC PRESS> 0.00000 442.68296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29300002E-03 1.29300002E-03 E AT STEP 0 : -3771.5419 -3771.5419 CORR. COEFFICIENT : 0.72108997 0.72108997 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 374000 748.00000 -3790.96830 2062.12707 -5853.09537 302.23083 DYNA PROP> 21.32150 -3774.12909 2120.01868 16.83920 1279.19532 DYNA INTERN> 672.33732 919.54745 0.00000 386.29325 319.65270 DYNA EXTERN> -1860.03754 -3778.46524 0.00000 -2512.42330 0.00000 DYNA PRESS> 0.00000 -852.79688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374000 UPDECI: Nonbond update at step 374020 UPDECI: Nonbond update at step 374040 UPDECI: Nonbond update at step 374060 UPDECI: Nonbond update at step 374080 DYNA> 374100 748.20000 -3789.54225 2050.37230 -5839.91455 300.50802 DYNA PROP> 21.30083 -3769.79763 2108.77843 19.74462 1781.50798 DYNA INTERN> 664.18097 946.70172 0.00000 378.13310 292.64760 DYNA EXTERN> -1860.75657 -3751.40745 0.00000 -2509.41391 0.00000 DYNA PRESS> 0.00000 -1187.67199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374100 UPDECI: Nonbond update at step 374120 UPDECI: Nonbond update at step 374140 UPDECI: Nonbond update at step 374160 UPDECI: Nonbond update at step 374180 DYNA> 374200 748.40000 -3786.61193 1996.51017 -5783.12210 292.61384 DYNA PROP> 21.77004 -3768.90745 2057.08798 17.70449 2749.05642 DYNA INTERN> 684.09739 941.53698 0.00000 388.47246 312.22237 DYNA EXTERN> -1870.78361 -3710.53044 0.00000 -2528.13726 0.00000 DYNA PRESS> 0.00000 -1832.70428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 374200 748.40000 -3786.61193 1996.51017 -5783.12210 292.61384 DYNA PROP> 21.77004 -3766.38591 2057.08798 20.22602 2749.05642 DYNA INTERN> 684.09739 941.53698 0.00000 388.47246 312.22237 DYNA EXTERN> -1870.78361 -3710.53044 0.00000 -2528.13726 0.00000 DYNA PRESS> 0.00000 -1832.70428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374200 UPDECI: Nonbond update at step 374220 UPDECI: Nonbond update at step 374240 UPDECI: Nonbond update at step 374260 UPDECI: Nonbond update at step 374280 DYNA> 374300 748.60000 -3790.90029 2029.43310 -5820.33338 297.43911 DYNA PROP> 21.02913 -3769.53682 2086.48736 21.36346 1939.96487 DYNA INTERN> 679.36749 936.97357 0.00000 399.02196 302.77095 DYNA EXTERN> -1885.98840 -3728.42424 0.00000 -2524.05472 0.00000 DYNA PRESS> 0.00000 -1293.30991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374300 UPDECI: Nonbond update at step 374320 UPDECI: Nonbond update at step 374340 UPDECI: Nonbond update at step 374360 UPDECI: Nonbond update at step 374380 DYNA> 374400 748.80000 -3790.34455 2042.41572 -5832.76027 299.34188 DYNA PROP> 21.44298 -3770.99616 2101.33420 19.34838 2443.21254 DYNA INTERN> 680.94072 971.42014 0.00000 373.17039 286.62205 DYNA EXTERN> -1888.60854 -3728.52663 0.00000 -2527.77840 0.00000 DYNA PRESS> 0.00000 -1628.80836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 374400 748.80000 -3790.34455 2042.41572 -5832.76027 299.34188 DYNA PROP> 21.44298 -3778.90495 2101.33420 11.43959 2443.21254 DYNA INTERN> 680.94072 971.42014 0.00000 373.17039 286.62205 DYNA EXTERN> -1888.60854 -3728.52663 0.00000 -2527.77840 0.00000 DYNA PRESS> 0.00000 -1628.80836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374400 UPDECI: Nonbond update at step 374420 UPDECI: Nonbond update at step 374440 UPDECI: Nonbond update at step 374460 UPDECI: Nonbond update at step 374480 DYNA> 374500 749.00000 -3788.25125 2025.60158 -5813.85284 296.87755 DYNA PROP> 21.32369 -3769.80508 2084.80091 18.44618 1696.50769 DYNA INTERN> 644.78583 936.24977 0.00000 374.80569 340.37540 DYNA EXTERN> -1850.18050 -3749.96067 0.00000 -2509.92835 0.00000 DYNA PRESS> 0.00000 -1131.00513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374500 UPDECI: Nonbond update at step 374520 UPDECI: Nonbond update at step 374540 UPDECI: Nonbond update at step 374560 UPDECI: Nonbond update at step 374580 DYNA> 374600 749.20000 -3787.99732 2028.72240 -5816.71971 297.33495 DYNA PROP> 21.26852 -3768.37092 2087.05203 19.62639 1688.50108 DYNA INTERN> 663.81552 936.26111 0.00000 380.84483 304.40745 DYNA EXTERN> -1854.16625 -3745.83916 0.00000 -2502.04321 0.00000 DYNA PRESS> 0.00000 -1125.66739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 374600 749.20000 -3787.99732 2028.72240 -5816.71971 297.33495 DYNA PROP> 21.26852 -3769.08222 2087.05203 18.91509 1688.50108 DYNA INTERN> 663.81552 936.26111 0.00000 380.84483 304.40745 DYNA EXTERN> -1854.16625 -3745.83916 0.00000 -2502.04321 0.00000 DYNA PRESS> 0.00000 -1125.66739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374600 UPDECI: Nonbond update at step 374620 UPDECI: Nonbond update at step 374640 UPDECI: Nonbond update at step 374660 UPDECI: Nonbond update at step 374680 DYNA> 374700 749.40000 -3788.61819 2013.88573 -5802.50392 295.16045 DYNA PROP> 21.36213 -3769.50287 2072.23740 19.11532 1238.05273 DYNA INTERN> 662.81750 967.25254 0.00000 370.73926 311.50746 DYNA EXTERN> -1878.48967 -3728.55164 0.00000 -2507.77936 0.00000 DYNA PRESS> 0.00000 -825.36849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374700 UPDECI: Nonbond update at step 374720 UPDECI: Nonbond update at step 374740 UPDECI: Nonbond update at step 374760 UPDECI: Nonbond update at step 374780 DYNA> 374800 749.60000 -3788.09871 2034.46672 -5822.56543 298.17685 DYNA PROP> 21.34129 -3768.45371 2092.59789 19.64500 2343.59017 DYNA INTERN> 674.19801 934.14671 0.00000 391.48513 302.64526 DYNA EXTERN> -1903.89277 -3719.95903 0.00000 -2501.18875 0.00000 DYNA PRESS> 0.00000 -1562.39345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 374800 749.60000 -3788.09871 2034.46672 -5822.56543 298.17685 DYNA PROP> 21.34129 -3767.72571 2092.59789 20.37299 2343.59017 DYNA INTERN> 674.19801 934.14671 0.00000 391.48513 302.64526 DYNA EXTERN> -1903.89277 -3719.95903 0.00000 -2501.18875 0.00000 DYNA PRESS> 0.00000 -1562.39345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374800 UPDECI: Nonbond update at step 374820 UPDECI: Nonbond update at step 374840 UPDECI: Nonbond update at step 374860 UPDECI: Nonbond update at step 374880 DYNA> 374900 749.80000 -3789.33646 2057.02377 -5846.36023 301.48287 DYNA PROP> 21.10390 -3768.89427 2114.16849 20.44220 2511.91299 DYNA INTERN> 674.86139 946.69085 0.00000 369.77010 290.02884 DYNA EXTERN> -1869.07707 -3740.48132 0.00000 -2518.15302 0.00000 DYNA PRESS> 0.00000 -1674.60866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 374900 UPDECI: Nonbond update at step 374920 UPDECI: Nonbond update at step 374940 UPDECI: Nonbond update at step 374960 UPDECI: Nonbond update at step 374980 DYNA> 375000 750.00000 -3790.63711 2079.22702 -5869.86413 304.73704 DYNA PROP> 20.87967 -3769.33079 2135.89714 21.30632 1541.77819 DYNA INTERN> 646.62168 916.57956 0.00000 373.37860 300.13543 DYNA EXTERN> -1852.79755 -3728.87150 0.00000 -2524.91034 0.00000 DYNA PRESS> 0.00000 -1027.85212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 750.00000 -3788.94287 2035.66325 -5824.60613 298.35222 AVER PROP> 21.28218 -3769.45274 2094.12581 19.49013 2069.99237 AVER INTERN> 665.17332 942.93284 0.00000 377.81523 307.91710 AVER EXTERN> -1869.32460 -3734.85761 0.00000 -2514.26241 0.00000 AVER PRESS> 0.00000 -1379.99492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 750.00000 1.26157 23.72461 24.40253 3.47714 FLUC PROP> 0.21272 0.68335 23.09024 1.13764 738.23311 FLUC INTERN> 18.52602 20.75374 0.00000 12.37918 12.18112 FLUC EXTERN> 17.61740 22.21059 0.00000 9.47658 0.00000 FLUC PRESS> 0.00000 492.15541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08954485E-03 1.08954485E-03 E AT STEP 0 : -3769.9981 -3769.9981 CORR. COEFFICIENT : 0.46026573 0.46026573 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 375000 750.00000 -3790.63711 2079.22702 -5869.86413 304.73704 DYNA PROP> 20.87967 -3767.25396 2135.89714 23.38315 1541.77819 DYNA INTERN> 646.62168 916.57956 0.00000 373.37860 300.13543 DYNA EXTERN> -1852.79755 -3728.87150 0.00000 -2524.91034 0.00000 DYNA PRESS> 0.00000 -1027.85212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375000 UPDECI: Nonbond update at step 375020 UPDECI: Nonbond update at step 375040 UPDECI: Nonbond update at step 375060 UPDECI: Nonbond update at step 375080 DYNA> 375100 750.20000 -3790.01797 2020.05447 -5810.07244 296.06455 DYNA PROP> 21.23657 -3770.87844 2078.39506 19.13953 3425.49401 DYNA INTERN> 674.37144 934.38763 0.00000 394.70441 305.27220 DYNA EXTERN> -1870.13700 -3717.29181 0.00000 -2531.37931 0.00000 DYNA PRESS> 0.00000 -2283.66267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375100 UPDECI: Nonbond update at step 375120 UPDECI: Nonbond update at step 375140 UPDECI: Nonbond update at step 375160 UPDECI: Nonbond update at step 375180 DYNA> 375200 750.40000 -3790.83467 2049.39431 -5840.22898 300.36468 DYNA PROP> 21.02596 -3770.30022 2106.37236 20.53445 930.14136 DYNA INTERN> 656.93044 926.00379 0.00000 381.90145 311.17451 DYNA EXTERN> -1831.66852 -3769.05918 0.00000 -2515.51146 0.00000 DYNA PRESS> 0.00000 -620.09424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 375200 750.40000 -3790.83467 2049.39431 -5840.22898 300.36468 DYNA PROP> 21.02596 -3769.93331 2106.37236 20.90136 930.14136 DYNA INTERN> 656.93044 926.00379 0.00000 381.90145 311.17451 DYNA EXTERN> -1831.66852 -3769.05918 0.00000 -2515.51146 0.00000 DYNA PRESS> 0.00000 -620.09424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375200 UPDECI: Nonbond update at step 375220 UPDECI: Nonbond update at step 375240 UPDECI: Nonbond update at step 375260 UPDECI: Nonbond update at step 375280 DYNA> 375300 750.60000 -3789.16993 2041.35471 -5830.52463 299.18637 DYNA PROP> 21.48453 -3770.58511 2100.65304 18.58482 2097.99972 DYNA INTERN> 687.72793 911.13625 0.00000 364.32453 319.82889 DYNA EXTERN> -1810.92525 -3787.04037 0.00000 -2515.57662 0.00000 DYNA PRESS> 0.00000 -1398.66648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375300 UPDECI: Nonbond update at step 375320 UPDECI: Nonbond update at step 375340 UPDECI: Nonbond update at step 375360 UPDECI: Nonbond update at step 375380 DYNA> 375400 750.80000 -3789.80513 2038.94427 -5828.74940 298.83309 DYNA PROP> 21.47374 -3770.53028 2097.55526 19.27484 2261.97328 DYNA INTERN> 695.75669 921.71559 0.00000 379.45978 304.05785 DYNA EXTERN> -1860.66929 -3747.83070 0.00000 -2521.23932 0.00000 DYNA PRESS> 0.00000 -1507.98219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 375400 750.80000 -3789.80513 2038.94427 -5828.74940 298.83309 DYNA PROP> 21.47374 -3769.62261 2097.55526 20.18251 2261.97328 DYNA INTERN> 695.75669 921.71559 0.00000 379.45978 304.05785 DYNA EXTERN> -1860.66929 -3747.83070 0.00000 -2521.23932 0.00000 DYNA PRESS> 0.00000 -1507.98219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375400 UPDECI: Nonbond update at step 375420 UPDECI: Nonbond update at step 375440 UPDECI: Nonbond update at step 375460 UPDECI: Nonbond update at step 375480 DYNA> 375500 751.00000 -3788.59212 2048.85658 -5837.44869 300.28587 DYNA PROP> 21.37399 -3769.99223 2107.86901 18.59989 2461.08652 DYNA INTERN> 660.84150 914.74398 0.00000 377.71083 300.78578 DYNA EXTERN> -1873.84704 -3685.44426 0.00000 -2532.23949 0.00000 DYNA PRESS> 0.00000 -1640.72434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375500 UPDECI: Nonbond update at step 375520 UPDECI: Nonbond update at step 375540 UPDECI: Nonbond update at step 375560 UPDECI: Nonbond update at step 375580 DYNA> 375600 751.20000 -3788.22403 2033.86572 -5822.08976 298.08877 DYNA PROP> 21.64445 -3769.81162 2093.41672 18.41241 2652.22053 DYNA INTERN> 697.55712 937.04480 0.00000 370.01790 300.89972 DYNA EXTERN> -1871.39041 -3730.73939 0.00000 -2525.47951 0.00000 DYNA PRESS> 0.00000 -1768.14702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 375600 751.20000 -3788.22403 2033.86572 -5822.08976 298.08877 DYNA PROP> 21.64445 -3773.02585 2093.41672 15.19819 2652.22053 DYNA INTERN> 697.55712 937.04480 0.00000 370.01790 300.89972 DYNA EXTERN> -1871.39041 -3730.73939 0.00000 -2525.47951 0.00000 DYNA PRESS> 0.00000 -1768.14702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375600 UPDECI: Nonbond update at step 375620 UPDECI: Nonbond update at step 375640 UPDECI: Nonbond update at step 375660 UPDECI: Nonbond update at step 375680 DYNA> 375700 751.40000 -3786.19655 1993.51829 -5779.71483 292.17534 DYNA PROP> 21.76768 -3769.03479 2054.33962 17.16175 460.44577 DYNA INTERN> 677.86717 948.45220 0.00000 385.53365 310.66680 DYNA EXTERN> -1837.64349 -3757.77129 0.00000 -2506.81987 0.00000 DYNA PRESS> 0.00000 -306.96385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375700 UPDECI: Nonbond update at step 375720 UPDECI: Nonbond update at step 375740 UPDECI: Nonbond update at step 375760 UPDECI: Nonbond update at step 375780 DYNA> 375800 751.60000 -3784.43705 1983.51128 -5767.94833 290.70869 DYNA PROP> 21.95622 -3768.70270 2045.84724 15.73435 2642.25762 DYNA INTERN> 699.07570 961.86599 0.00000 378.55736 313.72819 DYNA EXTERN> -1865.27068 -3742.33447 0.00000 -2513.57042 0.00000 DYNA PRESS> 0.00000 -1761.50508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 375800 751.60000 -3784.43705 1983.51128 -5767.94833 290.70869 DYNA PROP> 21.95622 -3756.03253 2045.84724 28.40452 2642.25762 DYNA INTERN> 699.07570 961.86599 0.00000 378.55736 313.72819 DYNA EXTERN> -1865.27068 -3742.33447 0.00000 -2513.57042 0.00000 DYNA PRESS> 0.00000 -1761.50508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375800 UPDECI: Nonbond update at step 375820 UPDECI: Nonbond update at step 375840 UPDECI: Nonbond update at step 375860 UPDECI: Nonbond update at step 375880 DYNA> 375900 751.80000 -3787.36416 2045.94510 -5833.30926 299.85915 DYNA PROP> 21.18671 -3767.41832 2104.54485 19.94585 2829.39496 DYNA INTERN> 676.22204 925.61898 0.00000 401.89067 307.47241 DYNA EXTERN> -1900.55764 -3733.90987 0.00000 -2510.04586 0.00000 DYNA PRESS> 0.00000 -1886.26331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 375900 UPDECI: Nonbond update at step 375920 UPDECI: Nonbond update at step 375940 UPDECI: Nonbond update at step 375960 UPDECI: Nonbond update at step 375980 DYNA> 376000 752.00000 -3787.06964 2046.88200 -5833.95163 299.99647 DYNA PROP> 21.29470 -3768.15298 2105.97727 18.91665 885.17669 DYNA INTERN> 663.58061 938.79782 0.00000 386.53715 281.86537 DYNA EXTERN> -1826.98829 -3765.47770 0.00000 -2512.26659 0.00000 DYNA PRESS> 0.00000 -590.11780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 752.00000 -3788.93143 2035.66387 -5824.59530 298.35231 AVER PROP> 21.28269 -3769.45969 2094.08666 19.47174 2089.91572 AVER INTERN> 667.79306 941.88458 0.00000 379.10041 302.84257 AVER EXTERN> -1859.89905 -3737.82247 0.00000 -2518.49440 0.00000 AVER PRESS> 0.00000 -1393.27714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 752.00000 1.43238 22.96221 23.69220 3.36540 FLUC PROP> 0.21783 1.02265 22.28969 1.16884 742.42697 FLUC INTERN> 18.07562 22.02860 0.00000 12.63914 11.93455 FLUC EXTERN> 18.81572 21.36713 0.00000 8.30359 0.00000 FLUC PRESS> 0.00000 494.95131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.15766926E-03 3.15766926E-03 E AT STEP 0 : -3771.0401 -3771.0401 CORR. COEFFICIENT : 0.89135018 0.89135018 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 376000 752.00000 -3787.06964 2046.88200 -5833.95163 299.99647 DYNA PROP> 21.29470 -3764.45175 2105.97727 22.61788 885.17669 DYNA INTERN> 663.58061 938.79782 0.00000 386.53715 281.86537 DYNA EXTERN> -1826.98829 -3765.47770 0.00000 -2512.26659 0.00000 DYNA PRESS> 0.00000 -590.11780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376000 UPDECI: Nonbond update at step 376020 UPDECI: Nonbond update at step 376040 UPDECI: Nonbond update at step 376060 UPDECI: Nonbond update at step 376080 DYNA> 376100 752.20000 -3789.28508 2017.56467 -5806.84975 295.69964 DYNA PROP> 20.99942 -3768.60261 2075.17246 20.68248 1705.06495 DYNA INTERN> 652.19337 967.30823 0.00000 364.10486 311.87644 DYNA EXTERN> -1882.19386 -3686.91039 0.00000 -2533.22841 0.00000 DYNA PRESS> 0.00000 -1136.70997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376100 UPDECI: Nonbond update at step 376120 UPDECI: Nonbond update at step 376140 UPDECI: Nonbond update at step 376160 UPDECI: Nonbond update at step 376180 DYNA> 376200 752.40000 -3788.91643 2043.82182 -5832.73825 299.54796 DYNA PROP> 21.27978 -3768.89890 2101.61054 20.01753 1540.90426 DYNA INTERN> 661.79687 951.24534 0.00000 370.20768 288.61238 DYNA EXTERN> -1864.39343 -3714.46092 0.00000 -2525.74616 0.00000 DYNA PRESS> 0.00000 -1027.26951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 376200 752.40000 -3788.91643 2043.82182 -5832.73825 299.54796 DYNA PROP> 21.27978 -3770.67266 2101.61054 18.24377 1540.90426 DYNA INTERN> 661.79687 951.24534 0.00000 370.20768 288.61238 DYNA EXTERN> -1864.39343 -3714.46092 0.00000 -2525.74616 0.00000 DYNA PRESS> 0.00000 -1027.26951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376200 UPDECI: Nonbond update at step 376220 UPDECI: Nonbond update at step 376240 UPDECI: Nonbond update at step 376260 UPDECI: Nonbond update at step 376280 DYNA> 376300 752.60000 -3787.11680 2041.09234 -5828.20914 299.14792 DYNA PROP> 21.23905 -3768.50388 2099.57630 18.61292 1080.48878 DYNA INTERN> 661.13847 939.39354 0.00000 361.59342 309.64270 DYNA EXTERN> -1826.95478 -3757.50759 0.00000 -2515.51489 0.00000 DYNA PRESS> 0.00000 -720.32585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376300 UPDECI: Nonbond update at step 376320 UPDECI: Nonbond update at step 376340 UPDECI: Nonbond update at step 376360 UPDECI: Nonbond update at step 376380 DYNA> 376400 752.80000 -3787.20991 2015.02805 -5802.23796 295.32787 DYNA PROP> 21.17192 -3768.27312 2072.88211 18.93679 1257.50769 DYNA INTERN> 668.75666 973.18845 0.00000 367.36950 320.55416 DYNA EXTERN> -1883.77164 -3736.33767 0.00000 -2511.99742 0.00000 DYNA PRESS> 0.00000 -838.33846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 376400 752.80000 -3787.20991 2015.02805 -5802.23796 295.32787 DYNA PROP> 21.17192 -3767.62391 2072.88211 19.58600 1257.50769 DYNA INTERN> 668.75666 973.18845 0.00000 367.36950 320.55416 DYNA EXTERN> -1883.77164 -3736.33767 0.00000 -2511.99742 0.00000 DYNA PRESS> 0.00000 -838.33846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376400 UPDECI: Nonbond update at step 376420 UPDECI: Nonbond update at step 376440 UPDECI: Nonbond update at step 376460 UPDECI: Nonbond update at step 376480 DYNA> 376500 753.00000 -3787.66426 2040.59665 -5828.26090 299.07527 DYNA PROP> 21.14000 -3768.01081 2097.96071 19.65345 1404.71522 DYNA INTERN> 671.27268 939.47454 0.00000 369.18213 314.43082 DYNA EXTERN> -1866.03668 -3754.14478 0.00000 -2502.43962 0.00000 DYNA PRESS> 0.00000 -936.47682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376500 UPDECI: Nonbond update at step 376520 UPDECI: Nonbond update at step 376540 UPDECI: Nonbond update at step 376560 UPDECI: Nonbond update at step 376580 DYNA> 376600 753.20000 -3786.90276 1975.21667 -5762.11944 289.49301 DYNA PROP> 21.28133 -3769.17406 2034.00625 17.72870 2744.86436 DYNA INTERN> 677.31402 938.56516 0.00000 402.53671 321.28006 DYNA EXTERN> -1864.37564 -3710.30456 0.00000 -2527.13518 0.00000 DYNA PRESS> 0.00000 -1829.90957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 376600 753.20000 -3786.90276 1975.21667 -5762.11944 289.49301 DYNA PROP> 21.28133 -3767.69147 2034.00625 19.21129 2744.86436 DYNA INTERN> 677.31402 938.56516 0.00000 402.53671 321.28006 DYNA EXTERN> -1864.37564 -3710.30456 0.00000 -2527.13518 0.00000 DYNA PRESS> 0.00000 -1829.90957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376600 UPDECI: Nonbond update at step 376620 UPDECI: Nonbond update at step 376640 UPDECI: Nonbond update at step 376660 UPDECI: Nonbond update at step 376680 DYNA> 376700 753.40000 -3787.79045 2047.91127 -5835.70172 300.14732 DYNA PROP> 21.31409 -3769.57439 2106.72039 18.21606 1789.63667 DYNA INTERN> 668.80725 919.23905 0.00000 365.85505 300.26113 DYNA EXTERN> -1829.81728 -3737.35639 0.00000 -2522.69051 0.00000 DYNA PRESS> 0.00000 -1193.09112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376700 UPDECI: Nonbond update at step 376720 UPDECI: Nonbond update at step 376740 UPDECI: Nonbond update at step 376760 UPDECI: Nonbond update at step 376780 DYNA> 376800 753.60000 -3789.33085 2051.84674 -5841.17758 300.72411 DYNA PROP> 21.44829 -3770.48910 2111.08586 18.84174 1773.73092 DYNA INTERN> 677.11283 935.71933 0.00000 355.13403 328.03649 DYNA EXTERN> -1879.72352 -3718.40167 0.00000 -2539.05507 0.00000 DYNA PRESS> 0.00000 -1182.48728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 376800 753.60000 -3789.33085 2051.84674 -5841.17758 300.72411 DYNA PROP> 21.44829 -3771.41635 2111.08586 17.91450 1773.73092 DYNA INTERN> 677.11283 935.71933 0.00000 355.13403 328.03649 DYNA EXTERN> -1879.72352 -3718.40167 0.00000 -2539.05507 0.00000 DYNA PRESS> 0.00000 -1182.48728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376800 UPDECI: Nonbond update at step 376820 UPDECI: Nonbond update at step 376840 UPDECI: Nonbond update at step 376860 UPDECI: Nonbond update at step 376880 DYNA> 376900 753.80000 -3790.96204 2019.16141 -5810.12346 295.93367 DYNA PROP> 21.25195 -3770.31378 2076.74189 20.64826 2278.57569 DYNA INTERN> 684.66757 951.30089 0.00000 366.21441 305.92379 DYNA EXTERN> -1848.32244 -3725.21319 0.00000 -2544.69449 0.00000 DYNA PRESS> 0.00000 -1519.05046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 376900 UPDECI: Nonbond update at step 376920 UPDECI: Nonbond update at step 376940 UPDECI: Nonbond update at step 376960 UPDECI: Nonbond update at step 376980 DYNA> 377000 754.00000 -3791.19540 2073.55826 -5864.75367 303.90621 DYNA PROP> 21.04589 -3770.90302 2131.21013 20.29238 2271.78849 DYNA INTERN> 629.68155 947.10735 0.00000 353.97423 304.68015 DYNA EXTERN> -1843.43561 -3712.35545 0.00000 -2544.40588 0.00000 DYNA PRESS> 0.00000 -1514.52566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 754.00000 -3788.51244 2034.21918 -5822.73162 298.14057 AVER PROP> 21.19193 -3769.14434 2092.32425 19.36810 2134.81261 AVER INTERN> 661.55502 937.63150 0.00000 374.39656 313.90005 AVER EXTERN> -1855.69074 -3728.82240 0.00000 -2525.70162 0.00000 AVER PRESS> 0.00000 -1423.20841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 754.00000 1.41769 24.56725 25.17569 3.60064 FLUC PROP> 0.22078 0.92013 23.94564 1.10280 761.89476 FLUC INTERN> 18.09426 20.19631 0.00000 13.07195 12.50463 FLUC EXTERN> 20.42024 21.03457 0.00000 12.59453 0.00000 FLUC PRESS> 0.00000 507.92984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.53119161E-03 -2.53119161E-03 E AT STEP 0 : -3767.8775 -3767.8775 CORR. COEFFICIENT : -0.79412222 -0.79412222 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 377000 754.00000 -3791.19540 2073.55826 -5864.75367 303.90621 DYNA PROP> 21.04589 -3775.38590 2131.21013 15.80950 2271.78849 DYNA INTERN> 629.68155 947.10735 0.00000 353.97423 304.68015 DYNA EXTERN> -1843.43561 -3712.35545 0.00000 -2544.40588 0.00000 DYNA PRESS> 0.00000 -1514.52566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377000 UPDECI: Nonbond update at step 377020 UPDECI: Nonbond update at step 377040 UPDECI: Nonbond update at step 377060 UPDECI: Nonbond update at step 377080 DYNA> 377100 754.20000 -3790.39962 2066.28161 -5856.68122 302.83973 DYNA PROP> 21.15231 -3770.17060 2124.08962 20.22902 1886.50344 DYNA INTERN> 654.32247 911.48244 0.00000 357.32621 327.48459 DYNA EXTERN> -1832.93796 -3729.83055 0.00000 -2544.52842 0.00000 DYNA PRESS> 0.00000 -1257.66896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377100 UPDECI: Nonbond update at step 377120 UPDECI: Nonbond update at step 377140 UPDECI: Nonbond update at step 377160 UPDECI: Nonbond update at step 377180 DYNA> 377200 754.40000 -3790.32933 2077.89682 -5868.22615 304.54208 DYNA PROP> 20.90207 -3769.31594 2134.89897 21.01339 1489.67239 DYNA INTERN> 640.09779 948.02849 0.00000 362.65482 286.46157 DYNA EXTERN> -1852.46271 -3708.84393 0.00000 -2544.16217 0.00000 DYNA PRESS> 0.00000 -993.11493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 377200 754.40000 -3790.32933 2077.89682 -5868.22615 304.54208 DYNA PROP> 20.90207 -3766.65151 2134.89897 23.67782 1489.67239 DYNA INTERN> 640.09779 948.02849 0.00000 362.65482 286.46157 DYNA EXTERN> -1852.46271 -3708.84393 0.00000 -2544.16217 0.00000 DYNA PRESS> 0.00000 -993.11493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377200 UPDECI: Nonbond update at step 377220 UPDECI: Nonbond update at step 377240 UPDECI: Nonbond update at step 377260 UPDECI: Nonbond update at step 377280 DYNA> 377300 754.60000 -3789.14777 2053.90392 -5843.05169 301.02562 DYNA PROP> 21.21670 -3768.71301 2111.87551 20.43477 2596.43705 DYNA INTERN> 677.92847 920.71258 0.00000 366.04915 303.99210 DYNA EXTERN> -1849.45658 -3733.61195 0.00000 -2528.66547 0.00000 DYNA PRESS> 0.00000 -1730.95803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377300 UPDECI: Nonbond update at step 377320 UPDECI: Nonbond update at step 377340 UPDECI: Nonbond update at step 377360 UPDECI: Nonbond update at step 377380 DYNA> 377400 754.80000 -3789.64703 2069.44524 -5859.09227 303.30340 DYNA PROP> 21.11970 -3768.66933 2126.90267 20.97770 1777.32588 DYNA INTERN> 637.41488 944.09807 0.00000 397.58519 301.32815 DYNA EXTERN> -1856.44232 -3758.98307 0.00000 -2524.09317 0.00000 DYNA PRESS> 0.00000 -1184.88392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 377400 754.80000 -3789.64703 2069.44524 -5859.09227 303.30340 DYNA PROP> 21.11970 -3772.44027 2126.90267 17.20676 1777.32588 DYNA INTERN> 637.41488 944.09807 0.00000 397.58519 301.32815 DYNA EXTERN> -1856.44232 -3758.98307 0.00000 -2524.09317 0.00000 DYNA PRESS> 0.00000 -1184.88392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377400 UPDECI: Nonbond update at step 377420 UPDECI: Nonbond update at step 377440 UPDECI: Nonbond update at step 377460 UPDECI: Nonbond update at step 377480 DYNA> 377500 755.00000 -3788.78652 2041.05747 -5829.84399 299.14281 DYNA PROP> 21.04569 -3767.98299 2098.02372 20.80354 3702.75894 DYNA INTERN> 674.05112 961.48287 0.00000 360.52932 303.72960 DYNA EXTERN> -1888.11831 -3725.69886 0.00000 -2515.81972 0.00000 DYNA PRESS> 0.00000 -2468.50596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377500 UPDECI: Nonbond update at step 377520 UPDECI: Nonbond update at step 377540 UPDECI: Nonbond update at step 377560 UPDECI: Nonbond update at step 377580 DYNA> 377600 755.20000 -3786.38795 2052.01399 -5838.40193 300.74863 DYNA PROP> 21.44341 -3767.94660 2111.26721 18.44135 1630.78021 DYNA INTERN> 648.15120 973.82325 0.00000 384.16450 310.54170 DYNA EXTERN> -1890.75248 -3755.68239 0.00000 -2508.64772 0.00000 DYNA PRESS> 0.00000 -1087.18681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 377600 755.20000 -3786.38795 2052.01399 -5838.40193 300.74863 DYNA PROP> 21.44341 -3768.84738 2111.26721 17.54057 1630.78021 DYNA INTERN> 648.15120 973.82325 0.00000 384.16450 310.54170 DYNA EXTERN> -1890.75248 -3755.68239 0.00000 -2508.64772 0.00000 DYNA PRESS> 0.00000 -1087.18681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377600 UPDECI: Nonbond update at step 377620 UPDECI: Nonbond update at step 377640 UPDECI: Nonbond update at step 377660 UPDECI: Nonbond update at step 377680 DYNA> 377700 755.40000 -3787.05613 2039.12001 -5826.17614 298.85885 DYNA PROP> 21.51294 -3767.56014 2098.06869 19.49599 3070.56668 DYNA INTERN> 692.52463 961.73859 0.00000 395.00880 270.09531 DYNA EXTERN> -1902.72812 -3741.68155 0.00000 -2501.13380 0.00000 DYNA PRESS> 0.00000 -2047.04445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377700 UPDECI: Nonbond update at step 377720 UPDECI: Nonbond update at step 377740 UPDECI: Nonbond update at step 377760 UPDECI: Nonbond update at step 377780 DYNA> 377800 755.60000 -3789.06039 2063.94390 -5853.00429 302.49711 DYNA PROP> 21.05111 -3767.67179 2121.05041 21.38860 1951.29949 DYNA INTERN> 642.20475 930.01257 0.00000 377.91190 292.75187 DYNA EXTERN> -1863.44952 -3721.93239 0.00000 -2510.50348 0.00000 DYNA PRESS> 0.00000 -1300.86633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 377800 755.60000 -3789.06039 2063.94390 -5853.00429 302.49711 DYNA PROP> 21.05111 -3768.18715 2121.05041 20.87325 1951.29949 DYNA INTERN> 642.20475 930.01257 0.00000 377.91190 292.75187 DYNA EXTERN> -1863.44952 -3721.93239 0.00000 -2510.50348 0.00000 DYNA PRESS> 0.00000 -1300.86633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377800 UPDECI: Nonbond update at step 377820 UPDECI: Nonbond update at step 377840 UPDECI: Nonbond update at step 377860 UPDECI: Nonbond update at step 377880 DYNA> 377900 755.80000 -3790.15771 2121.84350 -5912.00121 310.98303 DYNA PROP> 20.71301 -3768.11895 2177.57778 22.03876 2551.30926 DYNA INTERN> 663.13950 914.37312 0.00000 365.55797 271.68059 DYNA EXTERN> -1888.85912 -3708.47391 0.00000 -2529.41937 0.00000 DYNA PRESS> 0.00000 -1700.87284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 377900 UPDECI: Nonbond update at step 377920 UPDECI: Nonbond update at step 377940 UPDECI: Nonbond update at step 377960 UPDECI: Nonbond update at step 377980 DYNA> 378000 756.00000 -3787.57136 2044.69747 -5832.26883 299.67630 DYNA PROP> 21.25899 -3768.98426 2102.96947 18.58710 2342.14474 DYNA INTERN> 663.10727 942.32794 0.00000 390.75070 296.88724 DYNA EXTERN> -1878.65203 -3715.38782 0.00000 -2531.30213 0.00000 DYNA PRESS> 0.00000 -1561.42982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 756.00000 -3788.04178 2037.16774 -5825.20952 298.57272 AVER PROP> 21.24968 -3768.54991 2095.64424 19.49187 2083.72918 AVER INTERN> 668.15083 944.11295 0.00000 380.18462 304.15127 AVER EXTERN> -1859.51616 -3739.58294 0.00000 -2522.71010 0.00000 AVER PRESS> 0.00000 -1389.15279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 756.00000 1.32509 24.51912 24.92891 3.59359 FLUC PROP> 0.19718 0.91866 23.99763 1.05291 718.49374 FLUC INTERN> 17.33964 20.93289 0.00000 14.16814 12.73306 FLUC EXTERN> 25.61557 21.31345 0.00000 14.74645 0.00000 FLUC PRESS> 0.00000 478.99583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.48195331E-03 2.48195331E-03 E AT STEP 0 : -3769.7921 -3769.7921 CORR. COEFFICIENT : 0.77991761 0.77991761 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 378000 756.00000 -3787.57136 2044.69747 -5832.26883 299.67630 DYNA PROP> 21.25899 -3768.18685 2102.96947 19.38451 2342.14474 DYNA INTERN> 663.10727 942.32794 0.00000 390.75070 296.88724 DYNA EXTERN> -1878.65203 -3715.38782 0.00000 -2531.30213 0.00000 DYNA PRESS> 0.00000 -1561.42982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378000 UPDECI: Nonbond update at step 378020 UPDECI: Nonbond update at step 378040 UPDECI: Nonbond update at step 378060 UPDECI: Nonbond update at step 378080 DYNA> 378100 756.20000 -3787.47118 2049.78283 -5837.25401 300.42162 DYNA PROP> 21.00493 -3768.14011 2107.76033 19.33107 2798.13666 DYNA INTERN> 661.37086 936.43967 0.00000 381.18253 306.69404 DYNA EXTERN> -1858.22794 -3746.56713 0.00000 -2518.14604 0.00000 DYNA PRESS> 0.00000 -1865.42444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378100 UPDECI: Nonbond update at step 378120 UPDECI: Nonbond update at step 378140 UPDECI: Nonbond update at step 378160 UPDECI: Nonbond update at step 378180 DYNA> 378200 756.40000 -3788.62327 2040.51108 -5829.13435 299.06273 DYNA PROP> 20.74914 -3767.90966 2096.67267 20.71361 1420.73780 DYNA INTERN> 615.86158 956.13943 0.00000 378.59806 309.16239 DYNA EXTERN> -1867.42972 -3718.58060 0.00000 -2502.88551 0.00000 DYNA PRESS> 0.00000 -947.15853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 378200 756.40000 -3788.62327 2040.51108 -5829.13435 299.06273 DYNA PROP> 20.74914 -3771.50310 2096.67267 17.12017 1420.73780 DYNA INTERN> 615.86158 956.13943 0.00000 378.59806 309.16239 DYNA EXTERN> -1867.42972 -3718.58060 0.00000 -2502.88551 0.00000 DYNA PRESS> 0.00000 -947.15853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378200 UPDECI: Nonbond update at step 378220 UPDECI: Nonbond update at step 378240 UPDECI: Nonbond update at step 378260 UPDECI: Nonbond update at step 378280 DYNA> 378300 756.60000 -3788.10369 2057.22299 -5845.32669 301.51207 DYNA PROP> 21.13437 -3768.28916 2114.94120 19.81454 685.54321 DYNA INTERN> 653.52026 953.99196 0.00000 397.41898 312.87827 DYNA EXTERN> -1869.01713 -3781.75215 0.00000 -2512.36688 0.00000 DYNA PRESS> 0.00000 -457.02881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378300 UPDECI: Nonbond update at step 378320 UPDECI: Nonbond update at step 378340 UPDECI: Nonbond update at step 378360 UPDECI: Nonbond update at step 378380 DYNA> 378400 756.80000 -3786.95041 2009.18532 -5796.13574 294.47154 DYNA PROP> 21.20449 -3768.40980 2067.93704 18.54061 3113.07220 DYNA INTERN> 671.25409 956.72086 0.00000 398.28754 288.99778 DYNA EXTERN> -1879.62921 -3709.17273 0.00000 -2522.59405 0.00000 DYNA PRESS> 0.00000 -2075.38147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 378400 756.80000 -3786.95041 2009.18532 -5796.13574 294.47154 DYNA PROP> 21.20449 -3766.71746 2067.93704 20.23295 3113.07220 DYNA INTERN> 671.25409 956.72086 0.00000 398.28754 288.99778 DYNA EXTERN> -1879.62921 -3709.17273 0.00000 -2522.59405 0.00000 DYNA PRESS> 0.00000 -2075.38147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378400 UPDECI: Nonbond update at step 378420 UPDECI: Nonbond update at step 378440 UPDECI: Nonbond update at step 378460 UPDECI: Nonbond update at step 378480 DYNA> 378500 757.00000 -3787.61060 2049.16159 -5836.77219 300.33057 DYNA PROP> 21.00073 -3769.00187 2107.14039 18.60873 2579.94132 DYNA INTERN> 666.69086 936.14768 0.00000 365.50890 307.88419 DYNA EXTERN> -1868.90800 -3711.77381 0.00000 -2532.32202 0.00000 DYNA PRESS> 0.00000 -1719.96088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378500 UPDECI: Nonbond update at step 378520 UPDECI: Nonbond update at step 378540 UPDECI: Nonbond update at step 378560 UPDECI: Nonbond update at step 378580 DYNA> 378600 757.20000 -3787.37036 2008.67404 -5796.04440 294.39661 DYNA PROP> 21.13737 -3768.85102 2066.51015 18.51934 2884.28393 DYNA INTERN> 690.54211 920.35116 0.00000 378.54555 315.44370 DYNA EXTERN> -1854.12736 -3719.10045 0.00000 -2527.69911 0.00000 DYNA PRESS> 0.00000 -1922.85595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 378600 757.20000 -3787.37036 2008.67404 -5796.04440 294.39661 DYNA PROP> 21.13737 -3764.07470 2066.51015 23.29566 2884.28393 DYNA INTERN> 690.54211 920.35116 0.00000 378.54555 315.44370 DYNA EXTERN> -1854.12736 -3719.10045 0.00000 -2527.69911 0.00000 DYNA PRESS> 0.00000 -1922.85595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378600 UPDECI: Nonbond update at step 378620 UPDECI: Nonbond update at step 378640 UPDECI: Nonbond update at step 378660 UPDECI: Nonbond update at step 378680 DYNA> 378700 757.40000 -3785.59941 1991.48266 -5777.08208 291.87700 DYNA PROP> 21.47185 -3769.36662 2051.65988 16.23279 2907.73770 DYNA INTERN> 667.01179 973.00234 0.00000 387.31524 303.16073 DYNA EXTERN> -1855.07710 -3720.77823 0.00000 -2531.71685 0.00000 DYNA PRESS> 0.00000 -1938.49180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378700 UPDECI: Nonbond update at step 378720 UPDECI: Nonbond update at step 378740 UPDECI: Nonbond update at step 378760 UPDECI: Nonbond update at step 378780 DYNA> 378800 757.60000 -3787.04604 1999.75039 -5786.79643 293.08874 DYNA PROP> 21.50813 -3768.92380 2059.58691 18.12224 2135.86428 DYNA INTERN> 686.19137 978.42243 0.00000 358.65249 293.52811 DYNA EXTERN> -1824.08934 -3755.90178 0.00000 -2523.59971 0.00000 DYNA PRESS> 0.00000 -1423.90952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 378800 757.60000 -3787.04604 1999.75039 -5786.79643 293.08874 DYNA PROP> 21.50813 -3774.84574 2059.58691 12.20030 2135.86428 DYNA INTERN> 686.19137 978.42243 0.00000 358.65249 293.52811 DYNA EXTERN> -1824.08934 -3755.90178 0.00000 -2523.59971 0.00000 DYNA PRESS> 0.00000 -1423.90952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378800 UPDECI: Nonbond update at step 378820 UPDECI: Nonbond update at step 378840 UPDECI: Nonbond update at step 378860 UPDECI: Nonbond update at step 378880 DYNA> 378900 757.80000 -3787.13256 2034.43896 -5821.57152 298.17278 DYNA PROP> 21.44377 -3768.59606 2093.88192 18.53650 2265.71222 DYNA INTERN> 679.04547 924.50712 0.00000 375.06279 305.49599 DYNA EXTERN> -1836.42884 -3737.35586 0.00000 -2531.89820 0.00000 DYNA PRESS> 0.00000 -1510.47482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 378900 UPDECI: Nonbond update at step 378920 UPDECI: Nonbond update at step 378940 UPDECI: Nonbond update at step 378960 UPDECI: Nonbond update at step 378980 DYNA> 379000 758.00000 -3788.30928 2053.04049 -5841.34977 300.89907 DYNA PROP> 21.16391 -3768.80271 2111.49048 19.50657 2808.67144 DYNA INTERN> 642.01666 972.46475 0.00000 390.37447 302.26739 DYNA EXTERN> -1871.87183 -3735.48011 0.00000 -2541.12110 0.00000 DYNA PRESS> 0.00000 -1872.44763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 758.00000 -3787.90026 2037.01252 -5824.91277 298.54997 AVER PROP> 21.14748 -3768.60455 2094.90309 19.29571 2088.01066 AVER INTERN> 661.49269 946.54189 0.00000 379.93125 302.89890 AVER EXTERN> -1860.58544 -3730.68460 0.00000 -2524.50746 0.00000 AVER PRESS> 0.00000 -1392.00711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 758.00000 1.12998 24.75288 25.42642 3.62785 FLUC PROP> 0.23159 0.37661 24.18372 1.17740 748.28934 FLUC INTERN> 17.48145 20.14394 0.00000 11.81866 13.28685 FLUC EXTERN> 21.61853 22.22342 0.00000 10.15589 0.00000 FLUC PRESS> 0.00000 498.85956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.43444172E-04 -8.43444172E-04 E AT STEP 0 : -3768.1824 -3768.1824 CORR. COEFFICIENT : -0.64650411 -0.64650411 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 379000 758.00000 -3788.30928 2053.04049 -5841.34977 300.89907 DYNA PROP> 21.16391 -3772.87480 2111.49048 15.43448 2808.67144 DYNA INTERN> 642.01666 972.46475 0.00000 390.37447 302.26739 DYNA EXTERN> -1871.87183 -3735.48011 0.00000 -2541.12110 0.00000 DYNA PRESS> 0.00000 -1872.44763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379000 UPDECI: Nonbond update at step 379020 UPDECI: Nonbond update at step 379040 UPDECI: Nonbond update at step 379060 UPDECI: Nonbond update at step 379080 DYNA> 379100 758.20000 -3788.02373 2059.13767 -5847.16139 301.79269 DYNA PROP> 21.25301 -3768.18150 2117.22302 19.84223 2417.53145 DYNA INTERN> 682.56745 951.35505 0.00000 349.57654 309.56865 DYNA EXTERN> -1871.70701 -3739.01559 0.00000 -2529.50648 0.00000 DYNA PRESS> 0.00000 -1611.68763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379100 UPDECI: Nonbond update at step 379120 UPDECI: Nonbond update at step 379140 UPDECI: Nonbond update at step 379160 UPDECI: Nonbond update at step 379180 DYNA> 379200 758.40000 -3787.64651 2081.41826 -5869.06478 305.05820 DYNA PROP> 21.17966 -3767.48563 2139.16814 20.16089 1550.93367 DYNA INTERN> 648.03662 935.72525 0.00000 398.27477 283.70887 DYNA EXTERN> -1853.56896 -3763.51211 0.00000 -2517.72921 0.00000 DYNA PRESS> 0.00000 -1033.95578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 379200 758.40000 -3787.64651 2081.41826 -5869.06478 305.05820 DYNA PROP> 21.17966 -3768.60166 2139.16814 19.04486 1550.93367 DYNA INTERN> 648.03662 935.72525 0.00000 398.27477 283.70887 DYNA EXTERN> -1853.56896 -3763.51211 0.00000 -2517.72921 0.00000 DYNA PRESS> 0.00000 -1033.95578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379200 UPDECI: Nonbond update at step 379220 UPDECI: Nonbond update at step 379240 UPDECI: Nonbond update at step 379260 UPDECI: Nonbond update at step 379280 DYNA> 379300 758.60000 -3787.76143 2093.80555 -5881.56698 306.87371 DYNA PROP> 20.99332 -3766.62755 2150.64166 21.13388 1265.30273 DYNA INTERN> 655.19205 929.56131 0.00000 409.05065 299.22555 DYNA EXTERN> -1877.03881 -3792.47923 0.00000 -2505.07850 0.00000 DYNA PRESS> 0.00000 -843.53516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379300 UPDECI: Nonbond update at step 379320 UPDECI: Nonbond update at step 379340 UPDECI: Nonbond update at step 379360 UPDECI: Nonbond update at step 379380 DYNA> 379400 758.80000 -3786.17982 2012.84441 -5799.02423 295.00783 DYNA PROP> 21.02134 -3766.37962 2070.77049 19.80021 1433.90674 DYNA INTERN> 646.75081 973.07266 0.00000 388.13553 313.61337 DYNA EXTERN> -1869.68602 -3753.53303 0.00000 -2497.37755 0.00000 DYNA PRESS> 0.00000 -955.93783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 379400 758.80000 -3786.17982 2012.84441 -5799.02423 295.00783 DYNA PROP> 21.02134 -3768.58908 2070.77049 17.59074 1433.90674 DYNA INTERN> 646.75081 973.07266 0.00000 388.13553 313.61337 DYNA EXTERN> -1869.68602 -3753.53303 0.00000 -2497.37755 0.00000 DYNA PRESS> 0.00000 -955.93783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379400 UPDECI: Nonbond update at step 379420 UPDECI: Nonbond update at step 379440 UPDECI: Nonbond update at step 379460 UPDECI: Nonbond update at step 379480 DYNA> 379500 759.00000 -3786.75287 2061.97934 -5848.73221 302.20918 DYNA PROP> 21.18850 -3766.81473 2119.98660 19.93814 2515.72903 DYNA INTERN> 675.45371 923.62635 0.00000 387.37662 310.52526 DYNA EXTERN> -1874.22919 -3742.81502 0.00000 -2528.66996 0.00000 DYNA PRESS> 0.00000 -1677.15269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379500 UPDECI: Nonbond update at step 379520 UPDECI: Nonbond update at step 379540 UPDECI: Nonbond update at step 379560 UPDECI: Nonbond update at step 379580 DYNA> 379600 759.20000 -3785.82290 2014.42209 -5800.24498 295.23906 DYNA PROP> 21.33224 -3766.89931 2073.07006 18.92359 1092.09406 DYNA INTERN> 661.69935 938.56563 0.00000 395.30930 301.37442 DYNA EXTERN> -1834.29646 -3735.19124 0.00000 -2527.70597 0.00000 DYNA PRESS> 0.00000 -728.06270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 379600 759.20000 -3785.82290 2014.42209 -5800.24498 295.23906 DYNA PROP> 21.33224 -3760.05455 2073.07006 25.76834 1092.09406 DYNA INTERN> 661.69935 938.56563 0.00000 395.30930 301.37442 DYNA EXTERN> -1834.29646 -3735.19124 0.00000 -2527.70597 0.00000 DYNA PRESS> 0.00000 -728.06270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379600 UPDECI: Nonbond update at step 379620 UPDECI: Nonbond update at step 379640 UPDECI: Nonbond update at step 379660 UPDECI: Nonbond update at step 379680 DYNA> 379700 759.40000 -3783.17799 2006.87682 -5790.05481 294.13320 DYNA PROP> 21.86488 -3766.87464 2067.95862 16.30335 925.84492 DYNA INTERN> 681.52634 952.31645 0.00000 392.30145 307.20650 DYNA EXTERN> -1861.04526 -3727.74768 0.00000 -2534.61260 0.00000 DYNA PRESS> 0.00000 -617.22995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379700 UPDECI: Nonbond update at step 379720 UPDECI: Nonbond update at step 379740 UPDECI: Nonbond update at step 379760 UPDECI: Nonbond update at step 379780 DYNA> 379800 759.60000 -3784.72141 2016.01340 -5800.73481 295.47229 DYNA PROP> 21.38319 -3766.10004 2074.91694 18.62137 1794.91083 DYNA INTERN> 667.99146 948.85562 0.00000 413.40420 311.11233 DYNA EXTERN> -1883.80479 -3744.99334 0.00000 -2513.30029 0.00000 DYNA PRESS> 0.00000 -1196.60722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 379800 759.60000 -3784.72141 2016.01340 -5800.73481 295.47229 DYNA PROP> 21.38319 -3764.54321 2074.91694 20.17819 1794.91083 DYNA INTERN> 667.99146 948.85562 0.00000 413.40420 311.11233 DYNA EXTERN> -1883.80479 -3744.99334 0.00000 -2513.30029 0.00000 DYNA PRESS> 0.00000 -1196.60722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379800 UPDECI: Nonbond update at step 379820 UPDECI: Nonbond update at step 379840 UPDECI: Nonbond update at step 379860 UPDECI: Nonbond update at step 379880 DYNA> 379900 759.80000 -3786.25056 2037.61758 -5823.86814 298.63865 DYNA PROP> 21.08641 -3766.63382 2095.01242 19.61674 2059.88739 DYNA INTERN> 670.80787 938.20026 0.00000 378.46076 294.38318 DYNA EXTERN> -1843.15394 -3752.34577 0.00000 -2510.22050 0.00000 DYNA PRESS> 0.00000 -1373.25826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 379900 UPDECI: Nonbond update at step 379920 UPDECI: Nonbond update at step 379940 UPDECI: Nonbond update at step 379960 UPDECI: Nonbond update at step 379980 DYNA> 380000 760.00000 -3786.57440 2040.56285 -5827.13725 299.07032 DYNA PROP> 21.30727 -3766.92053 2098.93931 19.65386 2636.54269 DYNA INTERN> 695.97115 927.87490 0.00000 393.70522 293.59652 DYNA EXTERN> -1864.51025 -3746.32734 0.00000 -2527.44745 0.00000 DYNA PRESS> 0.00000 -1757.69513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 760.00000 -3786.40179 2044.35206 -5830.75385 299.62567 AVER PROP> 21.25835 -3766.97374 2102.62843 19.42805 2106.38764 AVER INTERN> 668.93972 945.02344 0.00000 390.15515 296.83915 AVER EXTERN> -1863.28133 -3746.73139 0.00000 -2521.69859 0.00000 AVER PRESS> 0.00000 -1404.25842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 760.00000 1.38705 24.52907 25.31924 3.59505 FLUC PROP> 0.23838 0.72197 23.83725 1.28500 852.53988 FLUC INTERN> 19.37691 21.81352 0.00000 12.52346 12.45670 FLUC EXTERN> 18.77513 20.69078 0.00000 11.77431 0.00000 FLUC PRESS> 0.00000 568.35992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63870757E-03 1.63870757E-03 E AT STEP 0 : -3767.7939 -3767.7939 CORR. COEFFICIENT : 0.65522755 0.65522755 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 380000 760.00000 -3786.57440 2040.56285 -5827.13725 299.07032 DYNA PROP> 21.30727 -3761.71171 2098.93931 24.86269 2636.54269 DYNA INTERN> 695.97115 927.87490 0.00000 393.70522 293.59652 DYNA EXTERN> -1864.51025 -3746.32734 0.00000 -2527.44745 0.00000 DYNA PRESS> 0.00000 -1757.69513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380000 UPDECI: Nonbond update at step 380020 UPDECI: Nonbond update at step 380040 UPDECI: Nonbond update at step 380060 UPDECI: Nonbond update at step 380080 DYNA> 380100 760.20000 -3787.00593 2032.95624 -5819.96217 297.95547 DYNA PROP> 21.25834 -3767.05020 2091.32341 19.95573 1642.04208 DYNA INTERN> 697.67400 932.42757 0.00000 388.62110 287.86239 DYNA EXTERN> -1852.17576 -3746.53478 0.00000 -2527.83670 0.00000 DYNA PRESS> 0.00000 -1094.69472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380100 UPDECI: Nonbond update at step 380120 UPDECI: Nonbond update at step 380140 UPDECI: Nonbond update at step 380160 UPDECI: Nonbond update at step 380180 DYNA> 380200 760.40000 -3785.99193 2024.13783 -5810.12976 296.66302 DYNA PROP> 21.57850 -3767.49538 2084.06359 18.49655 1544.93395 DYNA INTERN> 655.24192 956.43977 0.00000 382.01574 296.92002 DYNA EXTERN> -1858.08857 -3713.07997 0.00000 -2529.57867 0.00000 DYNA PRESS> 0.00000 -1029.95596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 380200 760.40000 -3785.99193 2024.13783 -5810.12976 296.66302 DYNA PROP> 21.57850 -3764.77818 2084.06359 21.21375 1544.93395 DYNA INTERN> 655.24192 956.43977 0.00000 382.01574 296.92002 DYNA EXTERN> -1858.08857 -3713.07997 0.00000 -2529.57867 0.00000 DYNA PRESS> 0.00000 -1029.95596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380200 UPDECI: Nonbond update at step 380220 UPDECI: Nonbond update at step 380240 UPDECI: Nonbond update at step 380260 UPDECI: Nonbond update at step 380280 DYNA> 380300 760.60000 -3785.67915 2035.53429 -5821.21345 298.33332 DYNA PROP> 21.51106 -3766.39160 2094.57762 19.28756 2507.34430 DYNA INTERN> 688.94936 890.18564 0.00000 372.97241 302.49299 DYNA EXTERN> -1817.69764 -3737.29859 0.00000 -2520.81762 0.00000 DYNA PRESS> 0.00000 -1671.56287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380300 UPDECI: Nonbond update at step 380320 UPDECI: Nonbond update at step 380340 UPDECI: Nonbond update at step 380360 UPDECI: Nonbond update at step 380380 DYNA> 380400 760.80000 -3788.49723 2074.27318 -5862.77041 304.01099 DYNA PROP> 21.21026 -3766.76495 2131.80064 21.73228 2526.53360 DYNA INTERN> 677.51186 918.74168 0.00000 366.83662 294.09703 DYNA EXTERN> -1855.72043 -3733.02165 0.00000 -2531.21551 0.00000 DYNA PRESS> 0.00000 -1684.35573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 380400 760.80000 -3788.49723 2074.27318 -5862.77041 304.01099 DYNA PROP> 21.21026 -3768.40658 2131.80064 20.09065 2526.53360 DYNA INTERN> 677.51186 918.74168 0.00000 366.83662 294.09703 DYNA EXTERN> -1855.72043 -3733.02165 0.00000 -2531.21551 0.00000 DYNA PRESS> 0.00000 -1684.35573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380400 UPDECI: Nonbond update at step 380420 UPDECI: Nonbond update at step 380440 UPDECI: Nonbond update at step 380460 UPDECI: Nonbond update at step 380480 DYNA> 380500 761.00000 -3786.09636 2026.98766 -5813.08401 297.08070 DYNA PROP> 21.50784 -3767.00883 2086.43560 19.08753 1995.90374 DYNA INTERN> 668.13990 968.00595 0.00000 388.66923 301.65783 DYNA EXTERN> -1843.28347 -3751.39851 0.00000 -2544.87494 0.00000 DYNA PRESS> 0.00000 -1330.60249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380500 UPDECI: Nonbond update at step 380520 UPDECI: Nonbond update at step 380540 UPDECI: Nonbond update at step 380560 UPDECI: Nonbond update at step 380580 DYNA> 380600 761.20000 -3787.74716 2008.81464 -5796.56180 294.41722 DYNA PROP> 21.46521 -3768.15225 2067.80503 19.59491 2466.83183 DYNA INTERN> 694.20384 926.86684 0.00000 389.84517 304.69106 DYNA EXTERN> -1832.22703 -3716.70962 0.00000 -2563.23208 0.00000 DYNA PRESS> 0.00000 -1644.55455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 380600 761.20000 -3787.74716 2008.81464 -5796.56180 294.41722 DYNA PROP> 21.46521 -3767.47256 2067.80503 20.27460 2466.83183 DYNA INTERN> 694.20384 926.86684 0.00000 389.84517 304.69106 DYNA EXTERN> -1832.22703 -3716.70962 0.00000 -2563.23208 0.00000 DYNA PRESS> 0.00000 -1644.55455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380600 UPDECI: Nonbond update at step 380620 UPDECI: Nonbond update at step 380640 UPDECI: Nonbond update at step 380660 UPDECI: Nonbond update at step 380680 DYNA> 380700 761.40000 -3786.30080 1985.01787 -5771.31867 290.92950 DYNA PROP> 21.39105 -3767.86348 2044.26261 18.43731 2692.94882 DYNA INTERN> 696.96609 926.15949 0.00000 384.01449 278.28614 DYNA EXTERN> -1816.05336 -3668.25077 0.00000 -2572.44075 0.00000 DYNA PRESS> 0.00000 -1795.29921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380700 UPDECI: Nonbond update at step 380720 UPDECI: Nonbond update at step 380740 UPDECI: Nonbond update at step 380760 UPDECI: Nonbond update at step 380780 DYNA> 380800 761.60000 -3787.62197 2044.50000 -5832.12197 299.64736 DYNA PROP> 21.36952 -3767.54435 2102.41307 20.07761 2644.66413 DYNA INTERN> 669.33978 912.47248 0.00000 402.23971 303.24283 DYNA EXTERN> -1838.13958 -3729.42352 0.00000 -2551.85367 0.00000 DYNA PRESS> 0.00000 -1763.10942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 380800 761.60000 -3787.62197 2044.50000 -5832.12197 299.64736 DYNA PROP> 21.36952 -3768.65932 2102.41307 18.96264 2644.66413 DYNA INTERN> 669.33978 912.47248 0.00000 402.23971 303.24283 DYNA EXTERN> -1838.13958 -3729.42352 0.00000 -2551.85367 0.00000 DYNA PRESS> 0.00000 -1763.10942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380800 UPDECI: Nonbond update at step 380820 UPDECI: Nonbond update at step 380840 UPDECI: Nonbond update at step 380860 UPDECI: Nonbond update at step 380880 DYNA> 380900 761.80000 -3786.54101 2032.12188 -5818.66289 297.83319 DYNA PROP> 21.57483 -3767.58147 2091.58258 18.95954 389.04626 DYNA INTERN> 670.10902 927.55600 0.00000 372.55555 298.42622 DYNA EXTERN> -1800.85655 -3747.45161 0.00000 -2539.00152 0.00000 DYNA PRESS> 0.00000 -259.36417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380900 UPDECI: Nonbond update at step 380920 UPDECI: Nonbond update at step 380940 UPDECI: Nonbond update at step 380960 UPDECI: Nonbond update at step 380980 DYNA> 381000 762.00000 -3786.01653 2061.13627 -5847.15281 302.08561 DYNA PROP> 21.25038 -3766.21931 2119.37868 19.79723 3073.69091 DYNA INTERN> 672.00438 954.33125 0.00000 391.15215 282.78972 DYNA EXTERN> -1859.14997 -3745.44173 0.00000 -2542.83861 0.00000 DYNA PRESS> 0.00000 -2049.12727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 762.00000 -3786.74326 2036.86830 -5823.61156 298.52884 AVER PROP> 21.38096 -3767.15788 2095.62426 19.58538 2091.14347 AVER INTERN> 674.93210 934.22659 0.00000 386.04412 299.31550 AVER EXTERN> -1844.93273 -3731.44918 0.00000 -2541.74795 0.00000 AVER PRESS> 0.00000 -1394.09564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 762.00000 1.14489 26.02106 26.49926 3.81372 FLUC PROP> 0.20635 0.55620 25.51533 1.11625 685.98244 FLUC INTERN> 16.62465 20.76767 0.00000 15.65417 11.88583 FLUC EXTERN> 19.84934 19.10984 0.00000 15.54724 0.00000 FLUC PRESS> 0.00000 457.32163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.52395659E-04 -7.52395659E-04 E AT STEP 0 : -3766.7813 -3766.7813 CORR. COEFFICIENT : -0.39050607 -0.39050607 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 381000 762.00000 -3786.01653 2061.13627 -5847.15281 302.08561 DYNA PROP> 21.25038 -3760.57898 2119.37868 25.43755 3073.69091 DYNA INTERN> 672.00438 954.33125 0.00000 391.15215 282.78972 DYNA EXTERN> -1859.14997 -3745.44173 0.00000 -2542.83861 0.00000 DYNA PRESS> 0.00000 -2049.12727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381000 UPDECI: Nonbond update at step 381020 UPDECI: Nonbond update at step 381040 UPDECI: Nonbond update at step 381060 UPDECI: Nonbond update at step 381080 DYNA> 381100 762.20000 -3788.14225 2043.51256 -5831.65481 299.50264 DYNA PROP> 20.84709 -3766.41440 2099.68376 21.72785 479.91754 DYNA INTERN> 653.27394 925.88437 0.00000 384.49168 310.73666 DYNA EXTERN> -1863.32819 -3715.38408 0.00000 -2527.32919 0.00000 DYNA PRESS> 0.00000 -319.94503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381100 UPDECI: Nonbond update at step 381120 UPDECI: Nonbond update at step 381140 UPDECI: Nonbond update at step 381160 UPDECI: Nonbond update at step 381180 DYNA> 381200 762.40000 -3784.57006 2045.08250 -5829.65255 299.73273 DYNA PROP> 21.36272 -3766.23094 2104.33266 18.33912 2219.23767 DYNA INTERN> 672.58360 944.25631 0.00000 398.52643 303.79425 DYNA EXTERN> -1876.04032 -3733.05535 0.00000 -2539.71747 0.00000 DYNA PRESS> 0.00000 -1479.49178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 381200 762.40000 -3784.57006 2045.08250 -5829.65255 299.73273 DYNA PROP> 21.36272 -3766.25961 2104.33266 18.31044 2219.23767 DYNA INTERN> 672.58360 944.25631 0.00000 398.52643 303.79425 DYNA EXTERN> -1876.04032 -3733.05535 0.00000 -2539.71747 0.00000 DYNA PRESS> 0.00000 -1479.49178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381200 UPDECI: Nonbond update at step 381220 UPDECI: Nonbond update at step 381240 UPDECI: Nonbond update at step 381260 UPDECI: Nonbond update at step 381280 DYNA> 381300 762.60000 -3785.18697 2040.59824 -5825.78522 299.07551 DYNA PROP> 21.46218 -3766.16065 2099.48101 19.02632 1353.39450 DYNA INTERN> 668.58390 913.77549 0.00000 400.78632 286.74233 DYNA EXTERN> -1853.81078 -3693.50671 0.00000 -2548.35577 0.00000 DYNA PRESS> 0.00000 -902.26300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381300 UPDECI: Nonbond update at step 381320 UPDECI: Nonbond update at step 381340 UPDECI: Nonbond update at step 381360 UPDECI: Nonbond update at step 381380 DYNA> 381400 762.80000 -3786.96116 1999.20093 -5786.16209 293.00820 DYNA PROP> 21.24106 -3767.30031 2057.63306 19.66085 2439.17889 DYNA INTERN> 652.32161 991.13155 0.00000 402.07975 313.35085 DYNA EXTERN> -1848.48256 -3741.27304 0.00000 -2555.29025 0.00000 DYNA PRESS> 0.00000 -1626.11926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 381400 762.80000 -3786.96116 1999.20093 -5786.16209 293.00820 DYNA PROP> 21.24106 -3768.25468 2057.63306 18.70648 2439.17889 DYNA INTERN> 652.32161 991.13155 0.00000 402.07975 313.35085 DYNA EXTERN> -1848.48256 -3741.27304 0.00000 -2555.29025 0.00000 DYNA PRESS> 0.00000 -1626.11926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381400 UPDECI: Nonbond update at step 381420 UPDECI: Nonbond update at step 381440 UPDECI: Nonbond update at step 381460 UPDECI: Nonbond update at step 381480 DYNA> 381500 763.00000 -3786.59535 2044.34279 -5830.93815 299.62432 DYNA PROP> 21.72774 -3768.49768 2104.06638 18.09768 2858.74766 DYNA INTERN> 715.47367 893.28943 0.00000 390.88953 289.75962 DYNA EXTERN> -1837.92890 -3712.08585 0.00000 -2570.33565 0.00000 DYNA PRESS> 0.00000 -1905.83178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381500 UPDECI: Nonbond update at step 381520 UPDECI: Nonbond update at step 381540 UPDECI: Nonbond update at step 381560 UPDECI: Nonbond update at step 381580 DYNA> 381600 763.20000 -3789.43102 2043.79788 -5833.22890 299.54445 DYNA PROP> 20.96070 -3768.59367 2100.79860 20.83736 2129.06603 DYNA INTERN> 662.35504 937.57583 0.00000 373.58844 305.25974 DYNA EXTERN> -1852.17689 -3708.28807 0.00000 -2551.54299 0.00000 DYNA PRESS> 0.00000 -1419.37735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 381600 763.20000 -3789.43102 2043.79788 -5833.22890 299.54445 DYNA PROP> 20.96070 -3768.71791 2100.79860 20.71311 2129.06603 DYNA INTERN> 662.35504 937.57583 0.00000 373.58844 305.25974 DYNA EXTERN> -1852.17689 -3708.28807 0.00000 -2551.54299 0.00000 DYNA PRESS> 0.00000 -1419.37735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381600 UPDECI: Nonbond update at step 381620 UPDECI: Nonbond update at step 381640 UPDECI: Nonbond update at step 381660 UPDECI: Nonbond update at step 381680 DYNA> 381700 763.40000 -3787.60833 2034.85834 -5822.46667 298.23425 DYNA PROP> 21.38963 -3768.45128 2093.34170 19.15705 2109.15591 DYNA INTERN> 671.40218 928.72077 0.00000 388.90987 307.39273 DYNA EXTERN> -1848.23540 -3712.17694 0.00000 -2558.47987 0.00000 DYNA PRESS> 0.00000 -1406.10394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381700 UPDECI: Nonbond update at step 381720 UPDECI: Nonbond update at step 381740 UPDECI: Nonbond update at step 381760 UPDECI: Nonbond update at step 381780 DYNA> 381800 763.60000 -3788.44152 2056.83609 -5845.27762 301.45537 DYNA PROP> 21.27573 -3767.92288 2115.14987 20.51864 1499.27803 DYNA INTERN> 661.07232 914.98715 0.00000 396.44367 301.11849 DYNA EXTERN> -1808.16597 -3758.22778 0.00000 -2552.50548 0.00000 DYNA PRESS> 0.00000 -999.51869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 381800 763.60000 -3788.44152 2056.83609 -5845.27762 301.45537 DYNA PROP> 21.27573 -3771.34615 2115.14987 17.09538 1499.27803 DYNA INTERN> 661.07232 914.98715 0.00000 396.44367 301.11849 DYNA EXTERN> -1808.16597 -3758.22778 0.00000 -2552.50548 0.00000 DYNA PRESS> 0.00000 -999.51869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381800 UPDECI: Nonbond update at step 381820 UPDECI: Nonbond update at step 381840 UPDECI: Nonbond update at step 381860 UPDECI: Nonbond update at step 381880 DYNA> 381900 763.80000 -3786.84919 2001.87996 -5788.72915 293.40085 DYNA PROP> 21.25924 -3767.93353 2061.27841 18.91566 2138.79935 DYNA INTERN> 667.73313 959.91804 0.00000 375.89473 307.12253 DYNA EXTERN> -1842.01625 -3697.28888 0.00000 -2560.09243 0.00000 DYNA PRESS> 0.00000 -1425.86624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 381900 UPDECI: Nonbond update at step 381920 UPDECI: Nonbond update at step 381940 UPDECI: Nonbond update at step 381960 UPDECI: Nonbond update at step 381980 DYNA> 382000 764.00000 -3786.65466 2039.45549 -5826.11015 298.90802 DYNA PROP> 21.48133 -3767.12180 2099.16982 19.53286 2337.70312 DYNA INTERN> 661.26650 940.55928 0.00000 382.40482 322.22836 DYNA EXTERN> -1848.64213 -3736.50797 0.00000 -2547.41902 0.00000 DYNA PRESS> 0.00000 -1558.46874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 764.00000 -3786.87857 2032.24648 -5819.12505 297.85145 AVER PROP> 21.32418 -3767.33575 2090.87948 19.54281 2102.65127 AVER INTERN> 671.45706 934.26114 0.00000 388.57052 304.16820 AVER EXTERN> -1844.70058 -3722.99632 0.00000 -2549.88507 0.00000 AVER PRESS> 0.00000 -1401.76751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 764.00000 1.42033 24.63340 25.48234 3.61034 FLUC PROP> 0.21626 0.95036 24.11665 1.11448 679.31937 FLUC INTERN> 18.32508 22.74915 0.00000 12.92885 11.25142 FLUC EXTERN> 18.59241 20.08244 0.00000 11.54488 0.00000 FLUC PRESS> 0.00000 452.87958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.39111539E-03 -2.39111539E-03 E AT STEP 0 : -3766.1390 -3766.1390 CORR. COEFFICIENT : -0.72630943 -0.72630943 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 382000 764.00000 -3786.65466 2039.45549 -5826.11015 298.90802 DYNA PROP> 21.48133 -3764.44778 2099.16982 22.20688 2337.70312 DYNA INTERN> 661.26650 940.55928 0.00000 382.40482 322.22836 DYNA EXTERN> -1848.64213 -3736.50797 0.00000 -2547.41902 0.00000 DYNA PRESS> 0.00000 -1558.46874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382000 UPDECI: Nonbond update at step 382020 UPDECI: Nonbond update at step 382040 UPDECI: Nonbond update at step 382060 UPDECI: Nonbond update at step 382080 DYNA> 382100 764.20000 -3785.16095 2025.28260 -5810.44355 296.83080 DYNA PROP> 21.80087 -3767.23241 2087.15687 17.92854 2770.93126 DYNA INTERN> 700.64802 943.53068 0.00000 372.54610 311.04001 DYNA EXTERN> -1861.62694 -3721.89355 0.00000 -2554.68787 0.00000 DYNA PRESS> 0.00000 -1847.28751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382100 UPDECI: Nonbond update at step 382120 UPDECI: Nonbond update at step 382140 UPDECI: Nonbond update at step 382160 UPDECI: Nonbond update at step 382180 DYNA> 382200 764.40000 -3786.84635 2017.37168 -5804.21803 295.67136 DYNA PROP> 21.36078 -3766.46168 2076.26620 20.38467 1936.50366 DYNA INTERN> 687.13285 934.85260 0.00000 395.96619 304.62222 DYNA EXTERN> -1844.94573 -3729.80305 0.00000 -2552.04312 0.00000 DYNA PRESS> 0.00000 -1291.00244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 382200 764.40000 -3786.84635 2017.37168 -5804.21803 295.67136 DYNA PROP> 21.36078 -3765.55722 2076.26620 21.28913 1936.50366 DYNA INTERN> 687.13285 934.85260 0.00000 395.96619 304.62222 DYNA EXTERN> -1844.94573 -3729.80305 0.00000 -2552.04312 0.00000 DYNA PRESS> 0.00000 -1291.00244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382200 UPDECI: Nonbond update at step 382220 UPDECI: Nonbond update at step 382240 UPDECI: Nonbond update at step 382260 UPDECI: Nonbond update at step 382280 DYNA> 382300 764.60000 -3785.76575 2038.65187 -5824.41762 298.79024 DYNA PROP> 21.47905 -3766.38811 2098.39027 19.37764 1119.89660 DYNA INTERN> 652.96325 953.20067 0.00000 383.46512 312.53924 DYNA EXTERN> -1863.83371 -3715.65916 0.00000 -2547.09303 0.00000 DYNA PRESS> 0.00000 -746.59773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382300 UPDECI: Nonbond update at step 382320 UPDECI: Nonbond update at step 382340 UPDECI: Nonbond update at step 382360 UPDECI: Nonbond update at step 382380 DYNA> 382400 764.80000 -3788.41088 2062.06580 -5850.47668 302.22185 DYNA PROP> 21.10839 -3766.18609 2119.38605 22.22479 2944.92991 DYNA INTERN> 664.16267 946.31422 0.00000 377.69130 294.03385 DYNA EXTERN> -1862.44169 -3714.16984 0.00000 -2556.06718 0.00000 DYNA PRESS> 0.00000 -1963.28660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 382400 764.80000 -3788.41088 2062.06580 -5850.47668 302.22185 DYNA PROP> 21.10839 -3769.64873 2119.38605 18.76215 2944.92991 DYNA INTERN> 664.16267 946.31422 0.00000 377.69130 294.03385 DYNA EXTERN> -1862.44169 -3714.16984 0.00000 -2556.06718 0.00000 DYNA PRESS> 0.00000 -1963.28660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382400 UPDECI: Nonbond update at step 382420 UPDECI: Nonbond update at step 382440 UPDECI: Nonbond update at step 382460 UPDECI: Nonbond update at step 382480 DYNA> 382500 765.00000 -3783.72290 2027.49809 -5811.22099 297.15551 DYNA PROP> 21.69199 -3765.87928 2089.02898 17.84362 2185.14216 DYNA INTERN> 673.41310 974.91062 0.00000 378.00551 296.61949 DYNA EXTERN> -1851.02583 -3738.19912 0.00000 -2544.94477 0.00000 DYNA PRESS> 0.00000 -1456.76144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382500 UPDECI: Nonbond update at step 382520 UPDECI: Nonbond update at step 382540 UPDECI: Nonbond update at step 382560 UPDECI: Nonbond update at step 382580 DYNA> 382600 765.20000 -3784.93213 2031.38522 -5816.31734 297.72522 DYNA PROP> 21.57029 -3765.82842 2091.60845 19.10371 1869.90467 DYNA INTERN> 675.85039 913.27236 0.00000 402.95568 292.54422 DYNA EXTERN> -1829.59432 -3728.80763 0.00000 -2542.53806 0.00000 DYNA PRESS> 0.00000 -1246.60311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 382600 765.20000 -3784.93213 2031.38522 -5816.31734 297.72522 DYNA PROP> 21.57029 -3768.59765 2091.60845 16.33448 1869.90467 DYNA INTERN> 675.85039 913.27236 0.00000 402.95568 292.54422 DYNA EXTERN> -1829.59432 -3728.80763 0.00000 -2542.53806 0.00000 DYNA PRESS> 0.00000 -1246.60311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382600 UPDECI: Nonbond update at step 382620 UPDECI: Nonbond update at step 382640 UPDECI: Nonbond update at step 382660 UPDECI: Nonbond update at step 382680 DYNA> 382700 765.40000 -3787.14744 2050.49126 -5837.63870 300.52545 DYNA PROP> 21.07300 -3765.73143 2107.94861 21.41601 1459.65282 DYNA INTERN> 655.26074 901.86956 0.00000 393.16008 291.95748 DYNA EXTERN> -1841.75522 -3699.90479 0.00000 -2538.22656 0.00000 DYNA PRESS> 0.00000 -973.10188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382700 UPDECI: Nonbond update at step 382720 UPDECI: Nonbond update at step 382740 UPDECI: Nonbond update at step 382760 UPDECI: Nonbond update at step 382780 DYNA> 382800 765.60000 -3786.51891 2061.31775 -5847.83666 302.11221 DYNA PROP> 21.22072 -3765.50233 2119.24578 21.01658 2364.32612 DYNA INTERN> 655.07157 946.96116 0.00000 394.05162 307.86856 DYNA EXTERN> -1874.63706 -3732.27347 0.00000 -2544.87903 0.00000 DYNA PRESS> 0.00000 -1576.21741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 382800 765.60000 -3786.51891 2061.31775 -5847.83666 302.11221 DYNA PROP> 21.22072 -3770.74288 2119.24578 15.77603 2364.32612 DYNA INTERN> 655.07157 946.96116 0.00000 394.05162 307.86856 DYNA EXTERN> -1874.63706 -3732.27347 0.00000 -2544.87903 0.00000 DYNA PRESS> 0.00000 -1576.21741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382800 UPDECI: Nonbond update at step 382820 UPDECI: Nonbond update at step 382840 UPDECI: Nonbond update at step 382860 UPDECI: Nonbond update at step 382880 DYNA> 382900 765.80000 -3785.89170 2063.51652 -5849.40822 302.43447 DYNA PROP> 21.32722 -3765.50706 2122.47591 20.38464 2526.01303 DYNA INTERN> 661.66809 918.57190 0.00000 397.06195 308.78634 DYNA EXTERN> -1867.13208 -3736.88957 0.00000 -2531.47486 0.00000 DYNA PRESS> 0.00000 -1684.00869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 382900 UPDECI: Nonbond update at step 382920 UPDECI: Nonbond update at step 382940 UPDECI: Nonbond update at step 382960 UPDECI: Nonbond update at step 382980 DYNA> 383000 766.00000 -3785.70406 2032.89676 -5818.60082 297.94676 DYNA PROP> 21.16948 -3764.91645 2090.80283 20.78762 2260.08534 DYNA INTERN> 679.92559 927.67210 0.00000 388.39080 325.88799 DYNA EXTERN> -1824.13705 -3781.09093 0.00000 -2535.24931 0.00000 DYNA PRESS> 0.00000 -1506.72356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 766.00000 -3785.82907 2036.67372 -5822.50279 298.50032 AVER PROP> 21.44755 -3766.01707 2096.10791 19.81200 2059.66992 AVER INTERN> 674.31080 931.15700 0.00000 385.65929 303.31766 AVER EXTERN> -1851.44140 -3720.37290 0.00000 -2545.13325 0.00000 AVER PRESS> 0.00000 -1373.11328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 766.00000 1.27169 24.27438 24.99475 3.55772 FLUC PROP> 0.21789 0.66196 23.63353 1.16746 648.55433 FLUC INTERN> 18.02326 21.49532 0.00000 13.84318 12.46928 FLUC EXTERN> 16.44209 19.19026 0.00000 7.23034 0.00000 FLUC PRESS> 0.00000 432.36956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.09034518E-03 2.09034518E-03 E AT STEP 0 : -3767.0633 -3767.0633 CORR. COEFFICIENT : 0.91158050 0.91158050 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 383000 766.00000 -3785.70406 2032.89676 -5818.60082 297.94676 DYNA PROP> 21.16948 -3763.14999 2090.80283 22.55407 2260.08534 DYNA INTERN> 679.92559 927.67210 0.00000 388.39080 325.88799 DYNA EXTERN> -1824.13705 -3781.09093 0.00000 -2535.24931 0.00000 DYNA PRESS> 0.00000 -1506.72356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383000 UPDECI: Nonbond update at step 383020 UPDECI: Nonbond update at step 383040 UPDECI: Nonbond update at step 383060 UPDECI: Nonbond update at step 383080 DYNA> 383100 766.20000 -3785.05656 1994.86644 -5779.92299 292.37293 DYNA PROP> 21.26985 -3765.31806 2053.52991 19.73850 2204.43232 DYNA INTERN> 675.98015 950.88177 0.00000 394.83533 306.82390 DYNA EXTERN> -1847.89832 -3715.19038 0.00000 -2545.35544 0.00000 DYNA PRESS> 0.00000 -1469.62155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383100 UPDECI: Nonbond update at step 383120 UPDECI: Nonbond update at step 383140 UPDECI: Nonbond update at step 383160 UPDECI: Nonbond update at step 383180 DYNA> 383200 766.40000 -3785.43796 2061.02429 -5846.46225 302.06920 DYNA PROP> 21.16592 -3765.38287 2119.45941 20.05509 1754.88929 DYNA INTERN> 653.89428 935.38468 0.00000 360.37924 294.28104 DYNA EXTERN> -1822.55450 -3716.60604 0.00000 -2551.24094 0.00000 DYNA PRESS> 0.00000 -1169.92620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 383200 766.40000 -3785.43796 2061.02429 -5846.46225 302.06920 DYNA PROP> 21.16592 -3763.52417 2119.45941 21.91379 1754.88929 DYNA INTERN> 653.89428 935.38468 0.00000 360.37924 294.28104 DYNA EXTERN> -1822.55450 -3716.60604 0.00000 -2551.24094 0.00000 DYNA PRESS> 0.00000 -1169.92620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383200 UPDECI: Nonbond update at step 383220 UPDECI: Nonbond update at step 383240 UPDECI: Nonbond update at step 383260 UPDECI: Nonbond update at step 383280 DYNA> 383300 766.60000 -3784.58279 2002.11924 -5786.70202 293.43592 DYNA PROP> 21.13494 -3764.74292 2061.44193 19.83987 3367.62876 DYNA INTERN> 669.07436 986.96066 0.00000 366.04527 304.96577 DYNA EXTERN> -1831.62375 -3739.15932 0.00000 -2542.96502 0.00000 DYNA PRESS> 0.00000 -2245.08584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383300 UPDECI: Nonbond update at step 383320 UPDECI: Nonbond update at step 383340 UPDECI: Nonbond update at step 383360 UPDECI: Nonbond update at step 383380 DYNA> 383400 766.80000 -3783.13173 2050.01095 -5833.14268 300.45506 DYNA PROP> 21.52464 -3763.96166 2109.72416 19.17006 1992.63503 DYNA INTERN> 681.66193 947.25244 0.00000 378.63528 292.12347 DYNA EXTERN> -1860.03799 -3733.41411 0.00000 -2539.36369 0.00000 DYNA PRESS> 0.00000 -1328.42335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 383400 766.80000 -3783.13173 2050.01095 -5833.14268 300.45506 DYNA PROP> 21.52464 -3769.90525 2109.72416 13.22648 1992.63503 DYNA INTERN> 681.66193 947.25244 0.00000 378.63528 292.12347 DYNA EXTERN> -1860.03799 -3733.41411 0.00000 -2539.36369 0.00000 DYNA PRESS> 0.00000 -1328.42335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383400 UPDECI: Nonbond update at step 383420 UPDECI: Nonbond update at step 383440 UPDECI: Nonbond update at step 383460 UPDECI: Nonbond update at step 383480 DYNA> 383500 767.00000 -3783.36690 2018.07871 -5801.44561 295.77498 DYNA PROP> 21.39177 -3763.49637 2076.88243 19.87053 1135.13832 DYNA INTERN> 650.47501 980.34541 0.00000 386.29753 315.33131 DYNA EXTERN> -1870.08889 -3725.76515 0.00000 -2538.04082 0.00000 DYNA PRESS> 0.00000 -756.75888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383500 UPDECI: Nonbond update at step 383520 UPDECI: Nonbond update at step 383540 UPDECI: Nonbond update at step 383560 UPDECI: Nonbond update at step 383580 DYNA> 383600 767.20000 -3785.65157 2057.59464 -5843.24621 301.56654 DYNA PROP> 20.96761 -3764.26309 2115.51125 21.38848 3466.62686 DYNA INTERN> 647.45747 954.38226 0.00000 401.90601 297.61216 DYNA EXTERN> -1872.20609 -3731.71778 0.00000 -2540.68024 0.00000 DYNA PRESS> 0.00000 -2311.08457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 383600 767.20000 -3785.65157 2057.59464 -5843.24621 301.56654 DYNA PROP> 20.96761 -3766.80914 2115.51125 18.84243 3466.62686 DYNA INTERN> 647.45747 954.38226 0.00000 401.90601 297.61216 DYNA EXTERN> -1872.20609 -3731.71778 0.00000 -2540.68024 0.00000 DYNA PRESS> 0.00000 -2311.08457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383600 UPDECI: Nonbond update at step 383620 UPDECI: Nonbond update at step 383640 UPDECI: Nonbond update at step 383660 UPDECI: Nonbond update at step 383680 DYNA> 383700 767.40000 -3784.03559 2059.92297 -5843.95856 301.90779 DYNA PROP> 21.23280 -3763.89332 2118.55927 20.14227 2323.82060 DYNA INTERN> 649.49935 944.46470 0.00000 379.29303 311.64030 DYNA EXTERN> -1875.54344 -3720.07067 0.00000 -2533.24183 0.00000 DYNA PRESS> 0.00000 -1549.21374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383700 UPDECI: Nonbond update at step 383720 UPDECI: Nonbond update at step 383740 UPDECI: Nonbond update at step 383760 UPDECI: Nonbond update at step 383780 DYNA> 383800 767.60000 -3781.56886 2034.92121 -5816.49007 298.24346 DYNA PROP> 21.68253 -3763.69067 2095.93431 17.87819 2518.56400 DYNA INTERN> 684.53434 948.87706 0.00000 394.17835 311.72888 DYNA EXTERN> -1873.20200 -3767.47358 0.00000 -2515.13312 0.00000 DYNA PRESS> 0.00000 -1679.04267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 383800 767.60000 -3781.56886 2034.92121 -5816.49007 298.24346 DYNA PROP> 21.68253 -3764.50697 2095.93431 17.06188 2518.56400 DYNA INTERN> 684.53434 948.87706 0.00000 394.17835 311.72888 DYNA EXTERN> -1873.20200 -3767.47358 0.00000 -2515.13312 0.00000 DYNA PRESS> 0.00000 -1679.04267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383800 UPDECI: Nonbond update at step 383820 UPDECI: Nonbond update at step 383840 UPDECI: Nonbond update at step 383860 UPDECI: Nonbond update at step 383880 DYNA> 383900 767.80000 -3782.82940 1991.48934 -5774.31874 291.87797 DYNA PROP> 21.32582 -3762.71192 2050.55438 20.11748 1587.20694 DYNA INTERN> 667.21721 965.32719 0.00000 414.28382 317.19711 DYNA EXTERN> -1885.27742 -3733.94210 0.00000 -2519.12457 0.00000 DYNA PRESS> 0.00000 -1058.13796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 383900 UPDECI: Nonbond update at step 383920 UPDECI: Nonbond update at step 383940 UPDECI: Nonbond update at step 383960 UPDECI: Nonbond update at step 383980 DYNA> 384000 768.00000 -3784.28545 2057.04221 -5841.32766 301.48558 DYNA PROP> 21.10668 -3762.94096 2115.32219 21.34449 402.34553 DYNA INTERN> 633.35435 963.38528 0.00000 402.11060 306.60808 DYNA EXTERN> -1858.44336 -3757.48901 0.00000 -2530.85359 0.00000 DYNA PRESS> 0.00000 -268.23036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 768.00000 -3783.79757 2037.09276 -5820.89033 298.56173 AVER PROP> 21.40829 -3764.08439 2096.23965 19.71318 2058.57835 AVER INTERN> 671.45610 937.06681 0.00000 387.20800 304.42620 AVER EXTERN> -1848.83819 -3737.55918 0.00000 -2534.65006 0.00000 AVER PRESS> 0.00000 -1372.38557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 768.00000 1.38969 24.68201 25.37096 3.61746 FLUC PROP> 0.22872 0.90900 24.00765 1.20814 678.78258 FLUC INTERN> 17.87668 19.47140 0.00000 15.48404 12.17781 FLUC EXTERN> 20.94865 23.59707 0.00000 10.20176 0.00000 FLUC PRESS> 0.00000 452.52172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.83330883E-03 2.83330883E-03 E AT STEP 0 : -3765.5025 -3765.5025 CORR. COEFFICIENT : 0.89978137 0.89978137 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 384000 768.00000 -3784.28545 2057.04221 -5841.32766 301.48558 DYNA PROP> 21.10668 -3767.15564 2115.32219 17.12981 402.34553 DYNA INTERN> 633.35435 963.38528 0.00000 402.11060 306.60808 DYNA EXTERN> -1858.44336 -3757.48901 0.00000 -2530.85359 0.00000 DYNA PRESS> 0.00000 -268.23036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384000 UPDECI: Nonbond update at step 384020 UPDECI: Nonbond update at step 384040 UPDECI: Nonbond update at step 384060 UPDECI: Nonbond update at step 384080 DYNA> 384100 768.20000 -3784.26815 2057.65228 -5841.92043 301.57499 DYNA PROP> 21.38444 -3763.62527 2116.66311 20.64287 3341.28709 DYNA INTERN> 671.74687 917.85214 0.00000 382.64349 296.46153 DYNA EXTERN> -1869.39426 -3686.76328 0.00000 -2554.46692 0.00000 DYNA PRESS> 0.00000 -2227.52473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384100 UPDECI: Nonbond update at step 384120 UPDECI: Nonbond update at step 384140 UPDECI: Nonbond update at step 384160 UPDECI: Nonbond update at step 384180 DYNA> 384200 768.40000 -3783.86741 2014.50810 -5798.37551 295.25166 DYNA PROP> 21.58508 -3764.92523 2074.53225 18.94218 2204.45375 DYNA INTERN> 667.58757 967.81361 0.00000 373.49021 286.24726 DYNA EXTERN> -1791.74499 -3744.62053 0.00000 -2557.14864 0.00000 DYNA PRESS> 0.00000 -1469.63584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 384200 768.40000 -3783.86741 2014.50810 -5798.37551 295.25166 DYNA PROP> 21.58508 -3765.35270 2074.53225 18.51471 2204.45375 DYNA INTERN> 667.58757 967.81361 0.00000 373.49021 286.24726 DYNA EXTERN> -1791.74499 -3744.62053 0.00000 -2557.14864 0.00000 DYNA PRESS> 0.00000 -1469.63584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384200 UPDECI: Nonbond update at step 384220 UPDECI: Nonbond update at step 384240 UPDECI: Nonbond update at step 384260 UPDECI: Nonbond update at step 384280 DYNA> 384300 768.60000 -3785.88154 2066.35742 -5852.23896 302.85084 DYNA PROP> 21.21774 -3763.96773 2123.68436 21.91381 1671.22236 DYNA INTERN> 684.22754 914.39245 0.00000 385.48925 298.78075 DYNA EXTERN> -1857.54523 -3729.07774 0.00000 -2548.50598 0.00000 DYNA PRESS> 0.00000 -1114.14824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384300 UPDECI: Nonbond update at step 384320 UPDECI: Nonbond update at step 384340 UPDECI: Nonbond update at step 384360 UPDECI: Nonbond update at step 384380 DYNA> 384400 768.80000 -3784.38060 2043.00847 -5827.38907 299.42875 DYNA PROP> 21.17299 -3763.45007 2100.99646 20.93053 2429.95986 DYNA INTERN> 661.70895 941.82114 0.00000 384.61147 305.84888 DYNA EXTERN> -1856.06125 -3708.93940 0.00000 -2556.37885 0.00000 DYNA PRESS> 0.00000 -1619.97324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 384400 768.80000 -3784.38060 2043.00847 -5827.38907 299.42875 DYNA PROP> 21.17299 -3759.51613 2100.99646 24.86447 2429.95986 DYNA INTERN> 661.70895 941.82114 0.00000 384.61147 305.84888 DYNA EXTERN> -1856.06125 -3708.93940 0.00000 -2556.37885 0.00000 DYNA PRESS> 0.00000 -1619.97324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384400 UPDECI: Nonbond update at step 384420 UPDECI: Nonbond update at step 384440 UPDECI: Nonbond update at step 384460 UPDECI: Nonbond update at step 384480 DYNA> 384500 769.00000 -3783.52188 2073.92815 -5857.45003 303.96043 DYNA PROP> 21.49981 -3763.09130 2132.19809 20.43057 1468.28162 DYNA INTERN> 674.91886 904.87200 0.00000 392.51704 279.87919 DYNA EXTERN> -1835.50357 -3731.33613 0.00000 -2542.79742 0.00000 DYNA PRESS> 0.00000 -978.85442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384500 UPDECI: Nonbond update at step 384520 UPDECI: Nonbond update at step 384540 UPDECI: Nonbond update at step 384560 UPDECI: Nonbond update at step 384580 DYNA> 384600 769.20000 -3782.01842 2036.35944 -5818.37786 298.45426 DYNA PROP> 21.58768 -3763.08883 2096.87098 18.92959 2105.07379 DYNA INTERN> 695.62281 942.33450 0.00000 381.81903 301.07339 DYNA EXTERN> -1861.30883 -3743.58591 0.00000 -2534.33287 0.00000 DYNA PRESS> 0.00000 -1403.38253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 384600 769.20000 -3782.01842 2036.35944 -5818.37786 298.45426 DYNA PROP> 21.58768 -3762.43801 2096.87098 19.58040 2105.07379 DYNA INTERN> 695.62281 942.33450 0.00000 381.81903 301.07339 DYNA EXTERN> -1861.30883 -3743.58591 0.00000 -2534.33287 0.00000 DYNA PRESS> 0.00000 -1403.38253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384600 UPDECI: Nonbond update at step 384620 UPDECI: Nonbond update at step 384640 UPDECI: Nonbond update at step 384660 UPDECI: Nonbond update at step 384680 DYNA> 384700 769.40000 -3783.23046 2070.11174 -5853.34220 303.40108 DYNA PROP> 21.50663 -3763.50328 2129.99178 19.72717 1954.60253 DYNA INTERN> 659.68458 945.10665 0.00000 357.39462 282.43802 DYNA EXTERN> -1830.10645 -3727.44725 0.00000 -2540.41236 0.00000 DYNA PRESS> 0.00000 -1303.06835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384700 UPDECI: Nonbond update at step 384720 UPDECI: Nonbond update at step 384740 UPDECI: Nonbond update at step 384760 UPDECI: Nonbond update at step 384780 DYNA> 384800 769.60000 -3783.45002 2033.48310 -5816.93312 298.03269 DYNA PROP> 21.37874 -3763.08812 2092.54491 20.36190 2162.32199 DYNA INTERN> 660.11649 962.56540 0.00000 364.58402 301.57743 DYNA EXTERN> -1854.27351 -3706.26713 0.00000 -2545.23582 0.00000 DYNA PRESS> 0.00000 -1441.54800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 384800 769.60000 -3783.45002 2033.48310 -5816.93312 298.03269 DYNA PROP> 21.37874 -3766.84323 2092.54491 16.60679 2162.32199 DYNA INTERN> 660.11649 962.56540 0.00000 364.58402 301.57743 DYNA EXTERN> -1854.27351 -3706.26713 0.00000 -2545.23582 0.00000 DYNA PRESS> 0.00000 -1441.54800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384800 UPDECI: Nonbond update at step 384820 UPDECI: Nonbond update at step 384840 UPDECI: Nonbond update at step 384860 UPDECI: Nonbond update at step 384880 DYNA> 384900 769.80000 -3779.07690 1953.58324 -5732.66014 286.32236 DYNA PROP> 22.01140 -3763.59589 2017.07031 15.48101 2691.19482 DYNA INTERN> 694.67517 1003.21143 0.00000 399.62970 327.14912 DYNA EXTERN> -1865.23014 -3756.13421 0.00000 -2535.96120 0.00000 DYNA PRESS> 0.00000 -1794.12988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 384900 UPDECI: Nonbond update at step 384920 UPDECI: Nonbond update at step 384940 UPDECI: Nonbond update at step 384960 UPDECI: Nonbond update at step 384980 DYNA> 385000 770.00000 -3783.94696 2068.40514 -5852.35210 303.15096 DYNA PROP> 21.37991 -3763.36426 2127.00399 20.58270 1921.12623 DYNA INTERN> 663.10084 950.45785 0.00000 364.81303 310.48170 DYNA EXTERN> -1889.03176 -3724.65724 0.00000 -2527.51653 0.00000 DYNA PRESS> 0.00000 -1280.75082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 770.00000 -3783.47228 2042.13856 -5825.61083 299.30126 AVER PROP> 21.47035 -3763.65604 2101.59174 19.81624 2157.40347 AVER INTERN> 677.13150 939.90157 0.00000 381.80141 301.08779 AVER EXTERN> -1848.49545 -3732.67257 0.00000 -2544.36508 0.00000 AVER PRESS> 0.00000 -1438.26898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 770.00000 1.27636 24.40182 25.20093 3.57640 FLUC PROP> 0.23898 0.57977 23.68827 1.25769 641.25166 FLUC INTERN> 17.83538 21.27174 0.00000 13.89566 11.97705 FLUC EXTERN> 21.87133 21.29572 0.00000 9.44845 0.00000 FLUC PRESS> 0.00000 427.50111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.41955037E-03 1.41955037E-03 E AT STEP 0 : -3764.3665 -3764.3665 CORR. COEFFICIENT : 0.70680714 0.70680714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 385000 770.00000 -3783.94696 2068.40514 -5852.35210 303.15096 DYNA PROP> 21.37991 -3770.52192 2127.00399 13.42505 1921.12623 DYNA INTERN> 663.10084 950.45785 0.00000 364.81303 310.48170 DYNA EXTERN> -1889.03176 -3724.65724 0.00000 -2527.51653 0.00000 DYNA PRESS> 0.00000 -1280.75082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385000 UPDECI: Nonbond update at step 385020 UPDECI: Nonbond update at step 385040 UPDECI: Nonbond update at step 385060 UPDECI: Nonbond update at step 385080 DYNA> 385100 770.20000 -3783.19131 2072.24985 -5855.44115 303.71445 DYNA PROP> 21.35502 -3762.55180 2131.07241 20.63950 1777.87953 DYNA INTERN> 664.22438 943.23060 0.00000 353.37616 296.48734 DYNA EXTERN> -1850.57296 -3740.22434 0.00000 -2521.96233 0.00000 DYNA PRESS> 0.00000 -1185.25302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385100 UPDECI: Nonbond update at step 385120 UPDECI: Nonbond update at step 385140 UPDECI: Nonbond update at step 385160 UPDECI: Nonbond update at step 385180 DYNA> 385200 770.40000 -3782.83718 2082.68057 -5865.51775 305.24320 DYNA PROP> 21.00443 -3761.83184 2139.88218 21.00534 1440.95760 DYNA INTERN> 666.83579 905.12806 0.00000 383.51456 313.76657 DYNA EXTERN> -1848.23320 -3776.51501 0.00000 -2510.01452 0.00000 DYNA PRESS> 0.00000 -960.63840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 385200 770.40000 -3782.83718 2082.68057 -5865.51775 305.24320 DYNA PROP> 21.00443 -3768.80990 2139.88218 14.02728 1440.95760 DYNA INTERN> 666.83579 905.12806 0.00000 383.51456 313.76657 DYNA EXTERN> -1848.23320 -3776.51501 0.00000 -2510.01452 0.00000 DYNA PRESS> 0.00000 -960.63840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385200 UPDECI: Nonbond update at step 385220 UPDECI: Nonbond update at step 385240 UPDECI: Nonbond update at step 385260 UPDECI: Nonbond update at step 385280 DYNA> 385300 770.60000 -3780.41656 2030.97381 -5811.39037 297.66492 DYNA PROP> 21.63938 -3762.89578 2091.46111 17.52079 2738.75393 DYNA INTERN> 694.37326 942.21909 0.00000 380.62558 305.15076 DYNA EXTERN> -1856.27077 -3752.20056 0.00000 -2525.28772 0.00000 DYNA PRESS> 0.00000 -1825.83596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385300 UPDECI: Nonbond update at step 385320 UPDECI: Nonbond update at step 385340 UPDECI: Nonbond update at step 385360 UPDECI: Nonbond update at step 385380 DYNA> 385400 770.80000 -3781.91365 2032.31096 -5814.22460 297.86090 DYNA PROP> 21.40488 -3762.34795 2090.98587 19.56569 1889.23378 DYNA INTERN> 682.02427 929.18492 0.00000 379.68455 335.27952 DYNA EXTERN> -1859.36613 -3748.02118 0.00000 -2533.01055 0.00000 DYNA PRESS> 0.00000 -1259.48919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 385400 770.80000 -3781.91365 2032.31096 -5814.22460 297.86090 DYNA PROP> 21.40488 -3765.58450 2090.98587 16.32915 1889.23378 DYNA INTERN> 682.02427 929.18492 0.00000 379.68455 335.27952 DYNA EXTERN> -1859.36613 -3748.02118 0.00000 -2533.01055 0.00000 DYNA PRESS> 0.00000 -1259.48919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385400 UPDECI: Nonbond update at step 385420 UPDECI: Nonbond update at step 385440 UPDECI: Nonbond update at step 385460 UPDECI: Nonbond update at step 385480 DYNA> 385500 771.00000 -3781.78635 2039.19410 -5820.98045 298.86971 DYNA PROP> 21.31940 -3762.33556 2098.42172 19.45079 949.59405 DYNA INTERN> 662.17504 933.99651 0.00000 387.80859 326.68106 DYNA EXTERN> -1836.33196 -3749.43313 0.00000 -2545.87657 0.00000 DYNA PRESS> 0.00000 -633.06270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385500 UPDECI: Nonbond update at step 385520 UPDECI: Nonbond update at step 385540 UPDECI: Nonbond update at step 385560 UPDECI: Nonbond update at step 385580 DYNA> 385600 771.20000 -3781.24572 2041.17423 -5822.41996 299.15992 DYNA PROP> 21.53441 -3763.43442 2102.20030 17.81130 2369.62156 DYNA INTERN> 672.45843 977.64415 0.00000 361.81336 291.24032 DYNA EXTERN> -1867.12736 -3715.44447 0.00000 -2543.00438 0.00000 DYNA PRESS> 0.00000 -1579.74770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 385600 771.20000 -3781.24572 2041.17423 -5822.41996 299.15992 DYNA PROP> 21.53441 -3762.26175 2102.20030 18.98398 2369.62156 DYNA INTERN> 672.45843 977.64415 0.00000 361.81336 291.24032 DYNA EXTERN> -1867.12736 -3715.44447 0.00000 -2543.00438 0.00000 DYNA PRESS> 0.00000 -1579.74770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385600 UPDECI: Nonbond update at step 385620 UPDECI: Nonbond update at step 385640 UPDECI: Nonbond update at step 385660 UPDECI: Nonbond update at step 385680 DYNA> 385700 771.40000 -3783.97005 2059.97409 -5843.94415 301.91528 DYNA PROP> 21.33556 -3763.43278 2118.18044 20.53728 2557.55208 DYNA INTERN> 653.10358 941.15887 0.00000 356.44188 309.36979 DYNA EXTERN> -1856.80917 -3704.96490 0.00000 -2542.24421 0.00000 DYNA PRESS> 0.00000 -1705.03472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385700 UPDECI: Nonbond update at step 385720 UPDECI: Nonbond update at step 385740 UPDECI: Nonbond update at step 385760 UPDECI: Nonbond update at step 385780 DYNA> 385800 771.60000 -3781.61563 2051.43848 -5833.05411 300.66428 DYNA PROP> 21.57686 -3762.80607 2111.42677 18.80956 1287.33190 DYNA INTERN> 656.55503 906.82105 0.00000 383.08971 328.96028 DYNA EXTERN> -1811.13650 -3749.72690 0.00000 -2547.61679 0.00000 DYNA PRESS> 0.00000 -858.22127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 385800 771.60000 -3781.61563 2051.43848 -5833.05411 300.66428 DYNA PROP> 21.57686 -3763.31855 2111.42677 18.29708 1287.33190 DYNA INTERN> 656.55503 906.82105 0.00000 383.08971 328.96028 DYNA EXTERN> -1811.13650 -3749.72690 0.00000 -2547.61679 0.00000 DYNA PRESS> 0.00000 -858.22127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385800 UPDECI: Nonbond update at step 385820 UPDECI: Nonbond update at step 385840 UPDECI: Nonbond update at step 385860 UPDECI: Nonbond update at step 385880 DYNA> 385900 771.80000 -3781.41624 2013.01195 -5794.42819 295.03238 DYNA PROP> 21.49510 -3762.59729 2072.61021 18.81895 2739.43266 DYNA INTERN> 694.38351 922.88216 0.00000 344.39184 316.04147 DYNA EXTERN> -1829.97389 -3688.55996 0.00000 -2553.59330 0.00000 DYNA PRESS> 0.00000 -1826.28844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 385900 UPDECI: Nonbond update at step 385920 UPDECI: Nonbond update at step 385940 UPDECI: Nonbond update at step 385960 UPDECI: Nonbond update at step 385980 DYNA> 386000 772.00000 -3781.74515 2029.80727 -5811.55242 297.49395 DYNA PROP> 21.74325 -3763.28639 2090.61904 18.45875 1894.33617 DYNA INTERN> 704.78826 924.82081 0.00000 380.99203 295.43138 DYNA EXTERN> -1829.43427 -3736.94275 0.00000 -2551.20787 0.00000 DYNA PRESS> 0.00000 -1262.89078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 772.00000 -3782.31159 2043.92101 -5826.23260 299.56250 AVER PROP> 21.33694 -3762.63013 2102.96316 19.68147 2126.31199 AVER INTERN> 669.05901 943.49216 0.00000 373.00098 307.98943 AVER EXTERN> -1847.16008 -3736.73506 0.00000 -2535.87904 0.00000 AVER PRESS> 0.00000 -1417.54132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 772.00000 1.28182 25.65974 26.34857 3.76076 FLUC PROP> 0.24528 0.45761 24.99309 1.29848 656.75441 FLUC INTERN> 17.84034 20.12723 0.00000 14.03590 12.01929 FLUC EXTERN> 17.30335 24.33007 0.00000 14.37256 0.00000 FLUC PRESS> 0.00000 437.83627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.90573801E-04 -5.90573801E-04 E AT STEP 0 : -3762.3345 -3762.3345 CORR. COEFFICIENT : -0.37255516 -0.37255516 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 386000 772.00000 -3781.74515 2029.80727 -5811.55242 297.49395 DYNA PROP> 21.74325 -3760.92391 2090.61904 20.82124 1894.33617 DYNA INTERN> 704.78826 924.82081 0.00000 380.99203 295.43138 DYNA EXTERN> -1829.43427 -3736.94275 0.00000 -2551.20787 0.00000 DYNA PRESS> 0.00000 -1262.89078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386000 UPDECI: Nonbond update at step 386020 UPDECI: Nonbond update at step 386040 UPDECI: Nonbond update at step 386060 UPDECI: Nonbond update at step 386080 DYNA> 386100 772.20000 -3780.91890 1984.79224 -5765.71114 290.89643 DYNA PROP> 21.62787 -3763.55500 2046.27683 17.36390 2185.41332 DYNA INTERN> 703.78686 948.62898 0.00000 376.26910 308.04368 DYNA EXTERN> -1841.61207 -3692.98679 0.00000 -2567.84090 0.00000 DYNA PRESS> 0.00000 -1456.94221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386100 UPDECI: Nonbond update at step 386120 UPDECI: Nonbond update at step 386140 UPDECI: Nonbond update at step 386160 UPDECI: Nonbond update at step 386180 DYNA> 386200 772.40000 -3783.35444 2025.80533 -5809.15978 296.90742 DYNA PROP> 21.23872 -3762.54562 2084.89178 20.80883 1951.49445 DYNA INTERN> 646.53988 946.51731 0.00000 379.53491 322.42786 DYNA EXTERN> -1874.63026 -3670.70182 0.00000 -2558.84765 0.00000 DYNA PRESS> 0.00000 -1300.99630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 386200 772.40000 -3783.35444 2025.80533 -5809.15978 296.90742 DYNA PROP> 21.23872 -3762.82459 2084.89178 20.52985 1951.49445 DYNA INTERN> 646.53988 946.51731 0.00000 379.53491 322.42786 DYNA EXTERN> -1874.63026 -3670.70182 0.00000 -2558.84765 0.00000 DYNA PRESS> 0.00000 -1300.99630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386200 UPDECI: Nonbond update at step 386220 UPDECI: Nonbond update at step 386240 UPDECI: Nonbond update at step 386260 UPDECI: Nonbond update at step 386280 DYNA> 386300 772.60000 -3780.28519 2017.34590 -5797.63109 295.66758 DYNA PROP> 21.89939 -3762.02415 2078.81184 18.26104 1259.25364 DYNA INTERN> 702.63549 936.61391 0.00000 378.95636 318.59724 DYNA EXTERN> -1830.06466 -3758.95046 0.00000 -2545.41897 0.00000 DYNA PRESS> 0.00000 -839.50243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386300 UPDECI: Nonbond update at step 386320 UPDECI: Nonbond update at step 386340 UPDECI: Nonbond update at step 386360 UPDECI: Nonbond update at step 386380 DYNA> 386400 772.80000 -3780.05997 1992.85825 -5772.91822 292.07861 DYNA PROP> 21.50292 -3761.61974 2054.25050 18.44022 2193.99215 DYNA INTERN> 691.82862 975.80016 0.00000 386.83073 302.75793 DYNA EXTERN> -1846.19317 -3738.72153 0.00000 -2545.22095 0.00000 DYNA PRESS> 0.00000 -1462.66143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 386400 772.80000 -3780.05997 1992.85825 -5772.91822 292.07861 DYNA PROP> 21.50292 -3760.02712 2054.25050 20.03285 2193.99215 DYNA INTERN> 691.82862 975.80016 0.00000 386.83073 302.75793 DYNA EXTERN> -1846.19317 -3738.72153 0.00000 -2545.22095 0.00000 DYNA PRESS> 0.00000 -1462.66143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386400 UPDECI: Nonbond update at step 386420 UPDECI: Nonbond update at step 386440 UPDECI: Nonbond update at step 386460 UPDECI: Nonbond update at step 386480 DYNA> 386500 773.00000 -3779.48461 1992.80299 -5772.28760 292.07051 DYNA PROP> 21.66416 -3760.79234 2054.12728 18.69227 2919.05586 DYNA INTERN> 701.13410 948.87084 0.00000 379.06353 309.28896 DYNA EXTERN> -1870.12076 -3696.16482 0.00000 -2544.35945 0.00000 DYNA PRESS> 0.00000 -1946.03724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386500 UPDECI: Nonbond update at step 386520 UPDECI: Nonbond update at step 386540 UPDECI: Nonbond update at step 386560 UPDECI: Nonbond update at step 386580 DYNA> 386600 773.20000 -3779.50229 2020.43858 -5799.94087 296.12085 DYNA PROP> 21.64528 -3759.96942 2081.38454 19.53288 1649.45790 DYNA INTERN> 695.48535 943.29318 0.00000 370.15912 294.98046 DYNA EXTERN> -1869.06650 -3702.29551 0.00000 -2532.49697 0.00000 DYNA PRESS> 0.00000 -1099.63860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 386600 773.20000 -3779.50229 2020.43858 -5799.94087 296.12085 DYNA PROP> 21.64528 -3759.24135 2081.38454 20.26094 1649.45790 DYNA INTERN> 695.48535 943.29318 0.00000 370.15912 294.98046 DYNA EXTERN> -1869.06650 -3702.29551 0.00000 -2532.49697 0.00000 DYNA PRESS> 0.00000 -1099.63860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386600 UPDECI: Nonbond update at step 386620 UPDECI: Nonbond update at step 386640 UPDECI: Nonbond update at step 386660 UPDECI: Nonbond update at step 386680 DYNA> 386700 773.40000 -3779.83160 2031.53193 -5811.36353 297.74672 DYNA PROP> 21.60936 -3759.58879 2091.65032 20.24281 2255.38221 DYNA INTERN> 685.68956 948.28161 0.00000 356.92783 298.74241 DYNA EXTERN> -1856.31327 -3719.88769 0.00000 -2524.80398 0.00000 DYNA PRESS> 0.00000 -1503.58814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386700 UPDECI: Nonbond update at step 386720 UPDECI: Nonbond update at step 386740 UPDECI: Nonbond update at step 386760 UPDECI: Nonbond update at step 386780 DYNA> 386800 773.60000 -3780.71891 2048.07463 -5828.79354 300.17126 DYNA PROP> 21.44168 -3760.63678 2108.03340 20.08213 2217.68885 DYNA INTERN> 666.28659 939.43418 0.00000 378.52106 305.22236 DYNA EXTERN> -1863.81796 -3723.03130 0.00000 -2531.40847 0.00000 DYNA PRESS> 0.00000 -1478.45923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 386800 773.60000 -3780.71891 2048.07463 -5828.79354 300.17126 DYNA PROP> 21.44168 -3762.81312 2108.03340 17.90579 2217.68885 DYNA INTERN> 666.28659 939.43418 0.00000 378.52106 305.22236 DYNA EXTERN> -1863.81796 -3723.03130 0.00000 -2531.40847 0.00000 DYNA PRESS> 0.00000 -1478.45923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386800 UPDECI: Nonbond update at step 386820 UPDECI: Nonbond update at step 386840 UPDECI: Nonbond update at step 386860 UPDECI: Nonbond update at step 386880 DYNA> 386900 773.80000 -3781.15106 2044.01106 -5825.16212 299.57570 DYNA PROP> 21.61430 -3760.85985 2104.23106 20.29121 2139.03512 DYNA INTERN> 695.22271 953.63453 0.00000 364.03061 285.24195 DYNA EXTERN> -1843.18785 -3741.98550 0.00000 -2538.11857 0.00000 DYNA PRESS> 0.00000 -1426.02341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 386900 UPDECI: Nonbond update at step 386920 UPDECI: Nonbond update at step 386940 UPDECI: Nonbond update at step 386960 UPDECI: Nonbond update at step 386980 DYNA> 387000 774.00000 -3781.18313 2048.37937 -5829.56250 300.21593 DYNA PROP> 21.41659 -3760.95528 2108.04138 20.22785 3011.91868 DYNA INTERN> 661.40921 952.28932 0.00000 401.43094 299.16640 DYNA EXTERN> -1885.92298 -3708.74514 0.00000 -2549.19025 0.00000 DYNA PRESS> 0.00000 -2007.94578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 774.00000 -3781.31267 2037.31631 -5818.62898 298.59450 AVER PROP> 21.48970 -3761.33659 2097.24241 19.97609 2123.03888 AVER INTERN> 677.48643 939.93294 0.00000 374.63326 302.55831 AVER EXTERN> -1851.86576 -3717.00034 0.00000 -2544.37382 0.00000 AVER PRESS> 0.00000 -1415.35925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 774.00000 1.51956 24.48391 25.04970 3.58843 FLUC PROP> 0.22490 1.13990 23.81847 1.21264 740.75874 FLUC INTERN> 17.94725 21.10778 0.00000 11.24855 13.53563 FLUC EXTERN> 21.29522 20.86290 0.00000 12.57089 0.00000 FLUC PRESS> 0.00000 493.83916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.93021666E-03 2.93021666E-03 E AT STEP 0 : -3762.8032 -3762.8032 CORR. COEFFICIENT : 0.74206528 0.74206528 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 387000 774.00000 -3781.18313 2048.37937 -5829.56250 300.21593 DYNA PROP> 21.41659 -3759.17673 2108.04138 22.00640 3011.91868 DYNA INTERN> 661.40921 952.28932 0.00000 401.43094 299.16640 DYNA EXTERN> -1885.92298 -3708.74514 0.00000 -2549.19025 0.00000 DYNA PRESS> 0.00000 -2007.94578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387000 UPDECI: Nonbond update at step 387020 UPDECI: Nonbond update at step 387040 UPDECI: Nonbond update at step 387060 UPDECI: Nonbond update at step 387080 DYNA> 387100 774.20000 -3780.51366 2069.01229 -5849.52595 303.23994 DYNA PROP> 21.49166 -3760.46970 2129.05690 20.04396 3550.94908 DYNA INTERN> 703.08779 896.25392 0.00000 402.62448 298.05036 DYNA EXTERN> -1870.78179 -3747.64716 0.00000 -2531.11355 0.00000 DYNA PRESS> 0.00000 -2367.29939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387100 UPDECI: Nonbond update at step 387120 UPDECI: Nonbond update at step 387140 UPDECI: Nonbond update at step 387160 UPDECI: Nonbond update at step 387180 DYNA> 387200 774.40000 -3779.18828 1997.05085 -5776.23913 292.69308 DYNA PROP> 21.75085 -3760.39125 2057.97016 18.79703 2108.73746 DYNA INTERN> 692.77319 924.75449 0.00000 394.78937 309.71831 DYNA EXTERN> -1839.51945 -3735.31093 0.00000 -2523.44412 0.00000 DYNA PRESS> 0.00000 -1405.82497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 387200 774.40000 -3779.18828 1997.05085 -5776.23913 292.69308 DYNA PROP> 21.75085 -3765.31939 2057.97016 13.86889 2108.73746 DYNA INTERN> 692.77319 924.75449 0.00000 394.78937 309.71831 DYNA EXTERN> -1839.51945 -3735.31093 0.00000 -2523.44412 0.00000 DYNA PRESS> 0.00000 -1405.82497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387200 UPDECI: Nonbond update at step 387220 UPDECI: Nonbond update at step 387240 UPDECI: Nonbond update at step 387260 UPDECI: Nonbond update at step 387280 DYNA> 387300 774.60000 -3780.66289 2056.73218 -5837.39507 301.44014 DYNA PROP> 21.22452 -3759.49066 2115.39146 21.17223 3326.49040 DYNA INTERN> 664.60626 934.12530 0.00000 369.12125 303.20330 DYNA EXTERN> -1871.02124 -3709.38262 0.00000 -2528.04733 0.00000 DYNA PRESS> 0.00000 -2217.66027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387300 UPDECI: Nonbond update at step 387320 UPDECI: Nonbond update at step 387340 UPDECI: Nonbond update at step 387360 UPDECI: Nonbond update at step 387380 DYNA> 387400 774.80000 -3781.88023 2062.27346 -5844.15369 302.25228 DYNA PROP> 20.92975 -3759.83241 2120.02707 22.04782 3178.57635 DYNA INTERN> 659.55253 944.43770 0.00000 375.20745 314.54870 DYNA EXTERN> -1885.11331 -3728.63470 0.00000 -2524.15207 0.00000 DYNA PRESS> 0.00000 -2119.05090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 387400 774.80000 -3781.88023 2062.27346 -5844.15369 302.25228 DYNA PROP> 20.92975 -3763.70843 2120.02707 18.17180 3178.57635 DYNA INTERN> 659.55253 944.43770 0.00000 375.20745 314.54870 DYNA EXTERN> -1885.11331 -3728.63470 0.00000 -2524.15207 0.00000 DYNA PRESS> 0.00000 -2119.05090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387400 UPDECI: Nonbond update at step 387420 UPDECI: Nonbond update at step 387440 UPDECI: Nonbond update at step 387460 UPDECI: Nonbond update at step 387480 DYNA> 387500 775.00000 -3778.83347 2046.00759 -5824.84106 299.86831 DYNA PROP> 21.63089 -3759.79116 2106.37894 19.04231 2036.25170 DYNA INTERN> 683.44403 969.83765 0.00000 393.37091 290.94444 DYNA EXTERN> -1896.99401 -3749.08621 0.00000 -2516.35786 0.00000 DYNA PRESS> 0.00000 -1357.50113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387500 UPDECI: Nonbond update at step 387520 UPDECI: Nonbond update at step 387540 UPDECI: Nonbond update at step 387560 UPDECI: Nonbond update at step 387580 DYNA> 387600 775.20000 -3778.03881 2025.98597 -5804.02478 296.93389 DYNA PROP> 21.48722 -3759.22840 2085.76505 18.81041 1469.42632 DYNA INTERN> 688.77878 944.09555 0.00000 390.55318 295.10379 DYNA EXTERN> -1854.82558 -3753.17113 0.00000 -2514.55937 0.00000 DYNA PRESS> 0.00000 -979.61755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 387600 775.20000 -3778.03881 2025.98597 -5804.02478 296.93389 DYNA PROP> 21.48722 -3751.72639 2085.76505 26.31242 1469.42632 DYNA INTERN> 688.77878 944.09555 0.00000 390.55318 295.10379 DYNA EXTERN> -1854.82558 -3753.17113 0.00000 -2514.55937 0.00000 DYNA PRESS> 0.00000 -979.61755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387600 UPDECI: Nonbond update at step 387620 UPDECI: Nonbond update at step 387640 UPDECI: Nonbond update at step 387660 UPDECI: Nonbond update at step 387680 DYNA> 387700 775.40000 -3778.59602 2045.07791 -5823.67393 299.73206 DYNA PROP> 21.50525 -3759.62208 2104.67057 18.97394 1739.32160 DYNA INTERN> 676.27230 936.53500 0.00000 387.03343 311.52586 DYNA EXTERN> -1862.10056 -3760.17054 0.00000 -2512.76942 0.00000 DYNA PRESS> 0.00000 -1159.54773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387700 UPDECI: Nonbond update at step 387720 UPDECI: Nonbond update at step 387740 UPDECI: Nonbond update at step 387760 UPDECI: Nonbond update at step 387780 DYNA> 387800 775.60000 -3781.27273 2046.16715 -5827.43989 299.89170 DYNA PROP> 21.38551 -3760.73517 2104.45476 20.53756 2170.76338 DYNA INTERN> 688.87316 914.53026 0.00000 385.42706 295.83615 DYNA EXTERN> -1852.66572 -3720.71734 0.00000 -2538.72344 0.00000 DYNA PRESS> 0.00000 -1447.17558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 387800 775.60000 -3781.27273 2046.16715 -5827.43989 299.89170 DYNA PROP> 21.38551 -3762.81610 2104.45476 18.45664 2170.76338 DYNA INTERN> 688.87316 914.53026 0.00000 385.42706 295.83615 DYNA EXTERN> -1852.66572 -3720.71734 0.00000 -2538.72344 0.00000 DYNA PRESS> 0.00000 -1447.17558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387800 UPDECI: Nonbond update at step 387820 UPDECI: Nonbond update at step 387840 UPDECI: Nonbond update at step 387860 UPDECI: Nonbond update at step 387880 DYNA> 387900 775.80000 -3780.50874 1997.33806 -5777.84680 292.73518 DYNA PROP> 21.25886 -3760.65583 2056.76967 19.85291 2811.30267 DYNA INTERN> 676.73858 968.62742 0.00000 359.31362 279.26430 DYNA EXTERN> -1816.45783 -3705.55170 0.00000 -2539.78119 0.00000 DYNA PRESS> 0.00000 -1874.20178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 387900 UPDECI: Nonbond update at step 387920 UPDECI: Nonbond update at step 387940 UPDECI: Nonbond update at step 387960 UPDECI: Nonbond update at step 387980 DYNA> 388000 776.00000 -3780.61383 2020.51208 -5801.12590 296.13162 DYNA PROP> 21.46328 -3760.94686 2079.56669 19.66697 1571.32024 DYNA INTERN> 661.99848 921.80659 0.00000 371.74019 314.77406 DYNA EXTERN> -1809.83219 -3720.95320 0.00000 -2540.65983 0.00000 DYNA PRESS> 0.00000 -1047.54682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 776.00000 -3779.93236 2041.70175 -5821.63411 299.23724 AVER PROP> 21.41626 -3760.13948 2101.08214 19.79288 2038.78953 AVER INTERN> 671.35726 941.57104 0.00000 385.34071 302.36826 AVER EXTERN> -1862.59795 -3732.67403 0.00000 -2526.99942 0.00000 AVER PRESS> 0.00000 -1359.19302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 776.00000 1.32336 25.99096 26.75790 3.80930 FLUC PROP> 0.24543 0.60281 25.27518 1.29274 764.14341 FLUC INTERN> 17.84909 20.87383 0.00000 11.12833 13.11958 FLUC EXTERN> 20.26717 20.93664 0.00000 11.85003 0.00000 FLUC PRESS> 0.00000 509.42894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.76439989E-04 -5.76439989E-04 E AT STEP 0 : -3759.8510 -3759.8510 CORR. COEFFICIENT : -0.27604867 -0.27604867 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 388000 776.00000 -3780.61383 2020.51208 -5801.12590 296.13162 DYNA PROP> 21.46328 -3760.59575 2079.56669 20.01808 1571.32024 DYNA INTERN> 661.99848 921.80659 0.00000 371.74019 314.77406 DYNA EXTERN> -1809.83219 -3720.95320 0.00000 -2540.65983 0.00000 DYNA PRESS> 0.00000 -1047.54682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388000 UPDECI: Nonbond update at step 388020 UPDECI: Nonbond update at step 388040 UPDECI: Nonbond update at step 388060 UPDECI: Nonbond update at step 388080 DYNA> 388100 776.20000 -3779.59059 2024.13496 -5803.72555 296.66260 DYNA PROP> 21.49874 -3760.96082 2084.35698 18.62977 1217.52747 DYNA INTERN> 644.95402 972.11413 0.00000 389.72088 314.31158 DYNA EXTERN> -1872.54040 -3711.40573 0.00000 -2540.88002 0.00000 DYNA PRESS> 0.00000 -811.68498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388100 UPDECI: Nonbond update at step 388120 UPDECI: Nonbond update at step 388140 UPDECI: Nonbond update at step 388160 UPDECI: Nonbond update at step 388180 DYNA> 388200 776.40000 -3779.65388 2081.35129 -5861.00517 305.04838 DYNA PROP> 21.55967 -3760.52109 2140.85599 19.13279 3318.08616 DYNA INTERN> 710.40879 930.67866 0.00000 356.19858 282.23262 DYNA EXTERN> -1848.81781 -3743.01728 0.00000 -2548.68874 0.00000 DYNA PRESS> 0.00000 -2212.05744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 388200 776.40000 -3779.65388 2081.35129 -5861.00517 305.04838 DYNA PROP> 21.55967 -3763.99802 2140.85599 15.65586 3318.08616 DYNA INTERN> 710.40879 930.67866 0.00000 356.19858 282.23262 DYNA EXTERN> -1848.81781 -3743.01728 0.00000 -2548.68874 0.00000 DYNA PRESS> 0.00000 -2212.05744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388200 UPDECI: Nonbond update at step 388220 UPDECI: Nonbond update at step 388240 UPDECI: Nonbond update at step 388260 UPDECI: Nonbond update at step 388280 DYNA> 388300 776.60000 -3780.21649 2044.77859 -5824.99508 299.68819 DYNA PROP> 21.08114 -3760.33688 2103.40244 19.87961 439.21043 DYNA INTERN> 641.15131 972.21731 0.00000 357.59157 312.10961 DYNA EXTERN> -1804.88145 -3741.42902 0.00000 -2561.75440 0.00000 DYNA PRESS> 0.00000 -292.80695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388300 UPDECI: Nonbond update at step 388320 UPDECI: Nonbond update at step 388340 UPDECI: Nonbond update at step 388360 UPDECI: Nonbond update at step 388380 DYNA> 388400 776.80000 -3779.03427 2029.88558 -5808.91986 297.50543 DYNA PROP> 21.20789 -3760.15275 2089.20327 18.88153 1901.61307 DYNA INTERN> 643.57612 963.74140 0.00000 348.04754 316.62982 DYNA EXTERN> -1800.79747 -3723.22411 0.00000 -2556.89316 0.00000 DYNA PRESS> 0.00000 -1267.74205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 388400 776.80000 -3779.03427 2029.88558 -5808.91986 297.50543 DYNA PROP> 21.20789 -3757.19063 2089.20327 21.84365 1901.61307 DYNA INTERN> 643.57612 963.74140 0.00000 348.04754 316.62982 DYNA EXTERN> -1800.79747 -3723.22411 0.00000 -2556.89316 0.00000 DYNA PRESS> 0.00000 -1267.74205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388400 UPDECI: Nonbond update at step 388420 UPDECI: Nonbond update at step 388440 UPDECI: Nonbond update at step 388460 UPDECI: Nonbond update at step 388480 DYNA> 388500 777.00000 -3778.95503 1999.33110 -5778.28613 293.02728 DYNA PROP> 21.41652 -3760.78847 2058.85597 18.16655 1943.08413 DYNA INTERN> 689.58576 949.03395 0.00000 380.62834 303.93981 DYNA EXTERN> -1835.28886 -3710.72443 0.00000 -2555.46070 0.00000 DYNA PRESS> 0.00000 -1295.38942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388500 UPDECI: Nonbond update at step 388520 UPDECI: Nonbond update at step 388540 UPDECI: Nonbond update at step 388560 UPDECI: Nonbond update at step 388580 DYNA> 388600 777.20000 -3780.36624 2039.10862 -5819.47486 298.85718 DYNA PROP> 21.02977 -3760.51864 2097.13579 19.84760 649.51030 DYNA INTERN> 649.00269 947.22042 0.00000 361.15501 303.19758 DYNA EXTERN> -1794.17625 -3734.22198 0.00000 -2551.65232 0.00000 DYNA PRESS> 0.00000 -433.00687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 388600 777.20000 -3780.36624 2039.10862 -5819.47486 298.85718 DYNA PROP> 21.02977 -3763.76900 2097.13579 16.59724 649.51030 DYNA INTERN> 649.00269 947.22042 0.00000 361.15501 303.19758 DYNA EXTERN> -1794.17625 -3734.22198 0.00000 -2551.65232 0.00000 DYNA PRESS> 0.00000 -433.00687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388600 UPDECI: Nonbond update at step 388620 UPDECI: Nonbond update at step 388640 UPDECI: Nonbond update at step 388660 UPDECI: Nonbond update at step 388680 DYNA> 388700 777.40000 -3778.63430 2036.82864 -5815.46295 298.52302 DYNA PROP> 21.14830 -3759.83892 2095.68642 18.79539 3146.41909 DYNA INTERN> 666.95820 963.09594 0.00000 378.07882 331.52164 DYNA EXTERN> -1847.01943 -3757.33107 0.00000 -2550.76704 0.00000 DYNA PRESS> 0.00000 -2097.61273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388700 UPDECI: Nonbond update at step 388720 UPDECI: Nonbond update at step 388740 UPDECI: Nonbond update at step 388760 UPDECI: Nonbond update at step 388780 DYNA> 388800 777.60000 -3776.18547 2049.04948 -5825.23495 300.31414 DYNA PROP> 21.56943 -3759.08529 2109.63826 17.10018 2069.10085 DYNA INTERN> 672.07505 949.48063 0.00000 383.94797 303.74578 DYNA EXTERN> -1881.32220 -3708.81293 0.00000 -2544.34924 0.00000 DYNA PRESS> 0.00000 -1379.40057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 388800 777.60000 -3776.18547 2049.04948 -5825.23495 300.31414 DYNA PROP> 21.56943 -3757.55430 2109.63826 18.63116 2069.10085 DYNA INTERN> 672.07505 949.48063 0.00000 383.94797 303.74578 DYNA EXTERN> -1881.32220 -3708.81293 0.00000 -2544.34924 0.00000 DYNA PRESS> 0.00000 -1379.40057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388800 UPDECI: Nonbond update at step 388820 UPDECI: Nonbond update at step 388840 UPDECI: Nonbond update at step 388860 UPDECI: Nonbond update at step 388880 DYNA> 388900 777.80000 -3780.05889 2095.55594 -5875.61482 307.13025 DYNA PROP> 20.84035 -3758.22344 2152.36088 21.83544 3480.65983 DYNA INTERN> 674.74125 926.80051 0.00000 370.87492 284.39711 DYNA EXTERN> -1877.35716 -3722.85064 0.00000 -2532.22082 0.00000 DYNA PRESS> 0.00000 -2320.43989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 388900 UPDECI: Nonbond update at step 388920 UPDECI: Nonbond update at step 388940 UPDECI: Nonbond update at step 388960 UPDECI: Nonbond update at step 388980 DYNA> 389000 778.00000 -3778.64393 2057.39623 -5836.04015 301.53746 DYNA PROP> 20.97959 -3758.16956 2115.37365 20.47437 435.36394 DYNA INTERN> 656.46938 945.88437 0.00000 367.51438 291.05965 DYNA EXTERN> -1831.51701 -3747.16446 0.00000 -2518.28646 0.00000 DYNA PRESS> 0.00000 -290.24263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 778.00000 -3779.46958 2039.75863 -5819.22821 298.95245 AVER PROP> 21.26074 -3759.91242 2098.43146 19.55716 2124.79644 AVER INTERN> 668.13306 943.74951 0.00000 375.29604 305.21997 AVER EXTERN> -1842.15526 -3721.70795 0.00000 -2547.76357 0.00000 AVER PRESS> 0.00000 -1416.53096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 778.00000 1.38770 26.09378 26.56713 3.82437 FLUC PROP> 0.21297 0.84022 25.45811 1.17098 706.11034 FLUC INTERN> 18.27686 19.45503 0.00000 14.27056 11.60905 FLUC EXTERN> 25.88303 18.57749 0.00000 10.90236 0.00000 FLUC PRESS> 0.00000 470.74023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.47433400E-03 2.47433400E-03 E AT STEP 0 : -3761.1508 -3761.1508 CORR. COEFFICIENT : 0.85011323 0.85011323 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 389000 778.00000 -3778.64393 2057.39623 -5836.04015 301.53746 DYNA PROP> 20.97959 -3759.44280 2115.37365 19.20113 435.36394 DYNA INTERN> 656.46938 945.88437 0.00000 367.51438 291.05965 DYNA EXTERN> -1831.51701 -3747.16446 0.00000 -2518.28646 0.00000 DYNA PRESS> 0.00000 -290.24263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389000 UPDECI: Nonbond update at step 389020 UPDECI: Nonbond update at step 389040 UPDECI: Nonbond update at step 389060 UPDECI: Nonbond update at step 389080 DYNA> 389100 778.20000 -3778.66222 2059.10993 -5837.77215 301.78863 DYNA PROP> 21.10756 -3758.62131 2117.28224 20.04091 3383.67239 DYNA INTERN> 677.67167 928.14813 0.00000 381.24054 290.68097 DYNA EXTERN> -1878.79381 -3701.05624 0.00000 -2535.66340 0.00000 DYNA PRESS> 0.00000 -2255.78159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389100 UPDECI: Nonbond update at step 389120 UPDECI: Nonbond update at step 389140 UPDECI: Nonbond update at step 389160 UPDECI: Nonbond update at step 389180 DYNA> 389200 778.40000 -3778.27431 2020.70862 -5798.98292 296.16043 DYNA PROP> 20.98032 -3758.61141 2078.42374 19.66289 2410.23017 DYNA INTERN> 645.35783 965.32413 0.00000 403.76899 322.88660 DYNA EXTERN> -1850.33459 -3751.65878 0.00000 -2534.32711 0.00000 DYNA PRESS> 0.00000 -1606.82011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 389200 778.40000 -3778.27431 2020.70862 -5798.98292 296.16043 DYNA PROP> 20.98032 -3755.19402 2078.42374 23.08029 2410.23017 DYNA INTERN> 645.35783 965.32413 0.00000 403.76899 322.88660 DYNA EXTERN> -1850.33459 -3751.65878 0.00000 -2534.32711 0.00000 DYNA PRESS> 0.00000 -1606.82011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389200 UPDECI: Nonbond update at step 389220 UPDECI: Nonbond update at step 389240 UPDECI: Nonbond update at step 389260 UPDECI: Nonbond update at step 389280 DYNA> 389300 778.60000 -3779.67201 2083.50140 -5863.17341 305.36351 DYNA PROP> 20.93109 -3759.03286 2140.30839 20.63915 2433.70677 DYNA INTERN> 642.94104 941.07114 0.00000 383.68651 301.46042 DYNA EXTERN> -1878.21079 -3717.82815 0.00000 -2536.29358 0.00000 DYNA PRESS> 0.00000 -1622.47118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389300 UPDECI: Nonbond update at step 389320 UPDECI: Nonbond update at step 389340 UPDECI: Nonbond update at step 389360 UPDECI: Nonbond update at step 389380 DYNA> 389400 778.80000 -3775.68547 2027.54835 -5803.23382 297.16288 DYNA PROP> 21.42174 -3758.32521 2087.33423 17.36026 1057.71925 DYNA INTERN> 664.30741 957.96754 0.00000 353.02969 303.93878 DYNA EXTERN> -1829.18116 -3723.14261 0.00000 -2530.15348 0.00000 DYNA PRESS> 0.00000 -705.14616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 389400 778.80000 -3775.68547 2027.54835 -5803.23382 297.16288 DYNA PROP> 21.42174 -3753.33377 2087.33423 22.35170 1057.71925 DYNA INTERN> 664.30741 957.96754 0.00000 353.02969 303.93878 DYNA EXTERN> -1829.18116 -3723.14261 0.00000 -2530.15348 0.00000 DYNA PRESS> 0.00000 -705.14616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389400 UPDECI: Nonbond update at step 389420 UPDECI: Nonbond update at step 389440 UPDECI: Nonbond update at step 389460 UPDECI: Nonbond update at step 389480 DYNA> 389500 779.00000 -3776.72296 2046.03563 -5822.75859 299.87242 DYNA PROP> 21.02215 -3757.09556 2104.27162 19.62740 3068.87304 DYNA INTERN> 673.48115 966.22369 0.00000 364.55702 298.71653 DYNA EXTERN> -1903.38336 -3688.09044 0.00000 -2534.26318 0.00000 DYNA PRESS> 0.00000 -2045.91536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389500 UPDECI: Nonbond update at step 389520 UPDECI: Nonbond update at step 389540 UPDECI: Nonbond update at step 389560 UPDECI: Nonbond update at step 389580 DYNA> 389600 779.20000 -3776.94153 2039.83039 -5816.77192 298.96297 DYNA PROP> 21.28198 -3757.55366 2098.12777 19.38787 1464.07042 DYNA INTERN> 667.28134 931.93022 0.00000 386.17651 308.14070 DYNA EXTERN> -1829.73829 -3764.76702 0.00000 -2515.79540 0.00000 DYNA PRESS> 0.00000 -976.04695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 389600 779.20000 -3776.94153 2039.83039 -5816.77192 298.96297 DYNA PROP> 21.28198 -3760.09202 2098.12777 16.84951 1464.07042 DYNA INTERN> 667.28134 931.93022 0.00000 386.17651 308.14070 DYNA EXTERN> -1829.73829 -3764.76702 0.00000 -2515.79540 0.00000 DYNA PRESS> 0.00000 -976.04695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389600 UPDECI: Nonbond update at step 389620 UPDECI: Nonbond update at step 389640 UPDECI: Nonbond update at step 389660 UPDECI: Nonbond update at step 389680 DYNA> 389700 779.40000 -3778.17331 2042.86802 -5821.04133 299.40817 DYNA PROP> 20.98782 -3757.73080 2100.43131 20.44251 1221.00259 DYNA INTERN> 664.33265 938.15364 0.00000 377.28651 303.19972 DYNA EXTERN> -1878.48376 -3697.31535 0.00000 -2528.21474 0.00000 DYNA PRESS> 0.00000 -814.00173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389700 UPDECI: Nonbond update at step 389720 UPDECI: Nonbond update at step 389740 UPDECI: Nonbond update at step 389760 UPDECI: Nonbond update at step 389780 DYNA> 389800 779.60000 -3777.39872 2073.09500 -5850.49371 303.83832 DYNA PROP> 21.09276 -3756.83095 2130.69145 20.56777 1165.05793 DYNA INTERN> 640.99602 915.07727 0.00000 396.68210 297.47516 DYNA EXTERN> -1843.83196 -3754.24511 0.00000 -2502.64720 0.00000 DYNA PRESS> 0.00000 -776.70529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 389800 779.60000 -3777.39872 2073.09500 -5850.49371 303.83832 DYNA PROP> 21.09276 -3760.08657 2130.69145 17.31215 1165.05793 DYNA INTERN> 640.99602 915.07727 0.00000 396.68210 297.47516 DYNA EXTERN> -1843.83196 -3754.24511 0.00000 -2502.64720 0.00000 DYNA PRESS> 0.00000 -776.70529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389800 UPDECI: Nonbond update at step 389820 UPDECI: Nonbond update at step 389840 UPDECI: Nonbond update at step 389860 UPDECI: Nonbond update at step 389880 DYNA> 389900 779.80000 -3774.05940 2033.78313 -5807.84253 298.07666 DYNA PROP> 21.56051 -3756.56815 2094.43327 17.49124 1415.84958 DYNA INTERN> 693.81526 951.88576 0.00000 386.86683 266.76556 DYNA EXTERN> -1850.60228 -3743.44206 0.00000 -2513.13160 0.00000 DYNA PRESS> 0.00000 -943.89972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 389900 UPDECI: Nonbond update at step 389920 UPDECI: Nonbond update at step 389940 UPDECI: Nonbond update at step 389960 UPDECI: Nonbond update at step 389980 DYNA> 390000 780.00000 -3775.75774 2075.25191 -5851.00966 304.15444 DYNA PROP> 21.13167 -3755.69985 2133.72604 20.05789 3490.43695 DYNA INTERN> 691.92726 916.34354 0.00000 359.27161 300.87938 DYNA EXTERN> -1867.19432 -3723.46627 0.00000 -2528.77085 0.00000 DYNA PRESS> 0.00000 -2326.95797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 780.00000 -3777.10468 2048.70076 -5825.80544 300.26303 AVER PROP> 21.22833 -3757.65905 2107.03726 19.44563 2085.50444 AVER INTERN> 667.63137 946.02577 0.00000 374.63812 300.03943 AVER EXTERN> -1862.43722 -3726.10375 0.00000 -2525.59916 0.00000 AVER PRESS> 0.00000 -1390.33629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 780.00000 1.36285 24.80307 25.37724 3.63520 FLUC PROP> 0.22674 0.87095 24.20636 1.19247 717.21366 FLUC INTERN> 18.19268 20.28349 0.00000 14.09295 11.76769 FLUC EXTERN> 20.04293 21.26653 0.00000 9.66711 0.00000 FLUC PRESS> 0.00000 478.14244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.58646046E-03 2.58646046E-03 E AT STEP 0 : -3758.9536 -3758.9536 CORR. COEFFICIENT : 0.85727333 0.85727333 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 390000 780.00000 -3775.75774 2075.25191 -5851.00966 304.15444 DYNA PROP> 21.13167 -3752.61371 2133.72604 23.14403 3490.43695 DYNA INTERN> 691.92726 916.34354 0.00000 359.27161 300.87938 DYNA EXTERN> -1867.19432 -3723.46627 0.00000 -2528.77085 0.00000 DYNA PRESS> 0.00000 -2326.95797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390000 UPDECI: Nonbond update at step 390020 UPDECI: Nonbond update at step 390040 UPDECI: Nonbond update at step 390060 UPDECI: Nonbond update at step 390080 DYNA> 390100 780.20000 -3772.93519 2037.35309 -5810.28828 298.59989 DYNA PROP> 21.52884 -3755.28612 2098.04383 17.64907 2769.77211 DYNA INTERN> 686.49096 979.75632 0.00000 362.73475 300.49550 DYNA EXTERN> -1875.16424 -3737.20562 0.00000 -2527.39595 0.00000 DYNA PRESS> 0.00000 -1846.51474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390100 UPDECI: Nonbond update at step 390120 UPDECI: Nonbond update at step 390140 UPDECI: Nonbond update at step 390160 UPDECI: Nonbond update at step 390180 DYNA> 390200 780.40000 -3774.72373 2009.57010 -5784.29383 294.52794 DYNA PROP> 21.58465 -3755.19742 2068.80156 19.52632 1989.15525 DYNA INTERN> 678.25124 961.72233 0.00000 381.27793 303.17911 DYNA EXTERN> -1851.67245 -3733.25995 0.00000 -2523.79204 0.00000 DYNA PRESS> 0.00000 -1326.10350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 390200 780.40000 -3774.72373 2009.57010 -5784.29383 294.52794 DYNA PROP> 21.58465 -3752.88742 2068.80156 21.83631 1989.15525 DYNA INTERN> 678.25124 961.72233 0.00000 381.27793 303.17911 DYNA EXTERN> -1851.67245 -3733.25995 0.00000 -2523.79204 0.00000 DYNA PRESS> 0.00000 -1326.10350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390200 UPDECI: Nonbond update at step 390220 UPDECI: Nonbond update at step 390240 UPDECI: Nonbond update at step 390260 UPDECI: Nonbond update at step 390280 DYNA> 390300 780.60000 -3776.11969 2021.95427 -5798.07396 296.34300 DYNA PROP> 21.50703 -3756.72808 2081.30169 19.39161 2868.28273 DYNA INTERN> 672.76597 932.48670 0.00000 384.50446 296.33643 DYNA EXTERN> -1819.71840 -3727.60723 0.00000 -2536.84188 0.00000 DYNA PRESS> 0.00000 -1912.18849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390300 UPDECI: Nonbond update at step 390320 UPDECI: Nonbond update at step 390340 UPDECI: Nonbond update at step 390360 UPDECI: Nonbond update at step 390380 DYNA> 390400 780.80000 -3776.22032 2051.61225 -5827.83257 300.68975 DYNA PROP> 21.43658 -3757.06654 2111.21561 19.15379 2179.10071 DYNA INTERN> 693.09352 898.49941 0.00000 376.72068 317.00555 DYNA EXTERN> -1830.25647 -3746.10244 0.00000 -2536.79284 0.00000 DYNA PRESS> 0.00000 -1452.73380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 390400 780.80000 -3776.22032 2051.61225 -5827.83257 300.68975 DYNA PROP> 21.43658 -3758.57078 2111.21561 17.64954 2179.10071 DYNA INTERN> 693.09352 898.49941 0.00000 376.72068 317.00555 DYNA EXTERN> -1830.25647 -3746.10244 0.00000 -2536.79284 0.00000 DYNA PRESS> 0.00000 -1452.73380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390400 UPDECI: Nonbond update at step 390420 UPDECI: Nonbond update at step 390440 UPDECI: Nonbond update at step 390460 UPDECI: Nonbond update at step 390480 DYNA> 390500 781.00000 -3774.40909 2030.70492 -5805.11401 297.62551 DYNA PROP> 21.42297 -3756.92596 2091.73928 17.48312 2243.83784 DYNA INTERN> 669.88678 960.59389 0.00000 389.58080 313.56990 DYNA EXTERN> -1861.75642 -3753.19440 0.00000 -2523.79456 0.00000 DYNA PRESS> 0.00000 -1495.89190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390500 UPDECI: Nonbond update at step 390520 UPDECI: Nonbond update at step 390540 UPDECI: Nonbond update at step 390560 UPDECI: Nonbond update at step 390580 DYNA> 390600 781.20000 -3777.58448 2031.54499 -5809.12947 297.74864 DYNA PROP> 20.99593 -3757.36947 2089.69529 20.21501 2846.75456 DYNA INTERN> 653.27897 952.40805 0.00000 377.85212 328.16558 DYNA EXTERN> -1871.67359 -3697.72535 0.00000 -2551.43525 0.00000 DYNA PRESS> 0.00000 -1897.83637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 390600 781.20000 -3777.58448 2031.54499 -5809.12947 297.74864 DYNA PROP> 20.99593 -3759.46011 2089.69529 18.12437 2846.75456 DYNA INTERN> 653.27897 952.40805 0.00000 377.85212 328.16558 DYNA EXTERN> -1871.67359 -3697.72535 0.00000 -2551.43525 0.00000 DYNA PRESS> 0.00000 -1897.83637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390600 UPDECI: Nonbond update at step 390620 UPDECI: Nonbond update at step 390640 UPDECI: Nonbond update at step 390660 UPDECI: Nonbond update at step 390680 DYNA> 390700 781.40000 -3776.10161 1994.21912 -5770.32073 292.27806 DYNA PROP> 21.63039 -3758.55298 2054.56415 17.54863 2013.00097 DYNA INTERN> 688.73667 936.39381 0.00000 385.57394 338.00425 DYNA EXTERN> -1829.77327 -3742.08869 0.00000 -2547.16744 0.00000 DYNA PRESS> 0.00000 -1342.00065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390700 UPDECI: Nonbond update at step 390720 UPDECI: Nonbond update at step 390740 UPDECI: Nonbond update at step 390760 UPDECI: Nonbond update at step 390780 DYNA> 390800 781.60000 -3777.59232 2054.67470 -5832.26702 301.13859 DYNA PROP> 21.11541 -3757.86163 2113.22103 19.73069 1518.73113 DYNA INTERN> 640.19903 927.30022 0.00000 399.23171 314.14167 DYNA EXTERN> -1823.18011 -3760.56354 0.00000 -2529.39599 0.00000 DYNA PRESS> 0.00000 -1012.48742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 390800 781.60000 -3777.59232 2054.67470 -5832.26702 301.13859 DYNA PROP> 21.11541 -3761.24249 2113.22103 16.34983 1518.73113 DYNA INTERN> 640.19903 927.30022 0.00000 399.23171 314.14167 DYNA EXTERN> -1823.18011 -3760.56354 0.00000 -2529.39599 0.00000 DYNA PRESS> 0.00000 -1012.48742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390800 UPDECI: Nonbond update at step 390820 UPDECI: Nonbond update at step 390840 UPDECI: Nonbond update at step 390860 UPDECI: Nonbond update at step 390880 DYNA> 390900 781.80000 -3775.76695 1994.28072 -5770.04767 292.28709 DYNA PROP> 21.38587 -3757.07032 2053.67312 18.69662 2174.98130 DYNA INTERN> 661.11922 967.74876 0.00000 411.18566 289.93467 DYNA EXTERN> -1863.72472 -3716.55683 0.00000 -2519.75443 0.00000 DYNA PRESS> 0.00000 -1449.98753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390900 UPDECI: Nonbond update at step 390920 UPDECI: Nonbond update at step 390940 UPDECI: Nonbond update at step 390960 UPDECI: Nonbond update at step 390980 DYNA> 391000 782.00000 -3775.22412 2007.79851 -5783.02263 294.26829 DYNA PROP> 21.33520 -3756.00565 2066.58176 19.21847 1001.41410 DYNA INTERN> 675.91887 947.67209 0.00000 391.86590 316.45722 DYNA EXTERN> -1865.70547 -3730.54499 0.00000 -2518.68625 0.00000 DYNA PRESS> 0.00000 -667.60940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 782.00000 -3776.26046 2043.29493 -5819.55539 299.47074 AVER PROP> 21.29832 -3756.65986 2102.10345 19.60060 2115.31998 AVER INTERN> 668.56556 942.84915 0.00000 381.49693 304.36106 AVER EXTERN> -1853.91546 -3730.53473 0.00000 -2532.37788 0.00000 AVER PRESS> 0.00000 -1410.21332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 782.00000 1.35117 23.33217 23.92707 3.41963 FLUC PROP> 0.20824 0.91995 22.70694 1.10194 725.71249 FLUC INTERN> 17.11552 19.70260 0.00000 13.71605 11.59499 FLUC EXTERN> 21.49090 16.57525 0.00000 10.48779 0.00000 FLUC PRESS> 0.00000 483.80832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.10392999E-03 -2.10392999E-03 E AT STEP 0 : -3755.6068 -3755.6068 CORR. COEFFICIENT : -0.66020302 -0.66020302 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 391000 782.00000 -3775.22412 2007.79851 -5783.02263 294.26829 DYNA PROP> 21.33520 -3757.85285 2066.58176 17.37127 1001.41410 DYNA INTERN> 675.91887 947.67209 0.00000 391.86590 316.45722 DYNA EXTERN> -1865.70547 -3730.54499 0.00000 -2518.68625 0.00000 DYNA PRESS> 0.00000 -667.60940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391000 UPDECI: Nonbond update at step 391020 UPDECI: Nonbond update at step 391040 UPDECI: Nonbond update at step 391060 UPDECI: Nonbond update at step 391080 DYNA> 391100 782.20000 -3774.57054 2030.65835 -5805.22890 297.61869 DYNA PROP> 21.29837 -3755.62755 2090.38477 18.94299 2809.34418 DYNA INTERN> 667.75501 962.57429 0.00000 388.63482 299.56970 DYNA EXTERN> -1840.88360 -3756.48432 0.00000 -2526.39479 0.00000 DYNA PRESS> 0.00000 -1872.89612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391100 UPDECI: Nonbond update at step 391120 UPDECI: Nonbond update at step 391140 UPDECI: Nonbond update at step 391160 UPDECI: Nonbond update at step 391180 DYNA> 391200 782.40000 -3774.14000 2033.63655 -5807.77655 298.05518 DYNA PROP> 21.29030 -3755.49329 2093.25010 18.64671 3095.58494 DYNA INTERN> 674.38266 941.69177 0.00000 373.01402 317.94055 DYNA EXTERN> -1829.92037 -3768.54559 0.00000 -2516.33959 0.00000 DYNA PRESS> 0.00000 -2063.72329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 391200 782.40000 -3774.14000 2033.63655 -5807.77655 298.05518 DYNA PROP> 21.29030 -3753.68793 2093.25010 20.45207 3095.58494 DYNA INTERN> 674.38266 941.69177 0.00000 373.01402 317.94055 DYNA EXTERN> -1829.92037 -3768.54559 0.00000 -2516.33959 0.00000 DYNA PRESS> 0.00000 -2063.72329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391200 UPDECI: Nonbond update at step 391220 UPDECI: Nonbond update at step 391240 UPDECI: Nonbond update at step 391260 UPDECI: Nonbond update at step 391280 DYNA> 391300 782.60000 -3775.13538 2015.13436 -5790.26974 295.34345 DYNA PROP> 21.11702 -3755.69102 2073.38594 19.44436 2343.04706 DYNA INTERN> 678.16249 929.44130 0.00000 398.77627 324.83689 DYNA EXTERN> -1872.97558 -3719.85248 0.00000 -2528.65864 0.00000 DYNA PRESS> 0.00000 -1562.03137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391300 UPDECI: Nonbond update at step 391320 UPDECI: Nonbond update at step 391340 UPDECI: Nonbond update at step 391360 UPDECI: Nonbond update at step 391380 DYNA> 391400 782.80000 -3773.03128 2047.38470 -5820.41598 300.07015 DYNA PROP> 21.57369 -3754.85894 2107.87585 18.17233 606.73209 DYNA INTERN> 665.40891 928.26195 0.00000 410.24709 301.11989 DYNA EXTERN> -1860.56338 -3751.38101 0.00000 -2513.50944 0.00000 DYNA PRESS> 0.00000 -404.48806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 391400 782.80000 -3773.03128 2047.38470 -5820.41598 300.07015 DYNA PROP> 21.57369 -3747.72955 2107.87585 25.30173 606.73209 DYNA INTERN> 665.40891 928.26195 0.00000 410.24709 301.11989 DYNA EXTERN> -1860.56338 -3751.38101 0.00000 -2513.50944 0.00000 DYNA PRESS> 0.00000 -404.48806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391400 UPDECI: Nonbond update at step 391420 UPDECI: Nonbond update at step 391440 UPDECI: Nonbond update at step 391460 UPDECI: Nonbond update at step 391480 DYNA> 391500 783.00000 -3773.63739 2027.26074 -5800.89813 297.12073 DYNA PROP> 21.62217 -3755.53140 2087.79073 18.10598 2240.10163 DYNA INTERN> 698.87446 951.83483 0.00000 388.89881 293.36715 DYNA EXTERN> -1892.51628 -3711.80734 0.00000 -2529.54976 0.00000 DYNA PRESS> 0.00000 -1493.40108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391500 UPDECI: Nonbond update at step 391520 UPDECI: Nonbond update at step 391540 UPDECI: Nonbond update at step 391560 UPDECI: Nonbond update at step 391580 DYNA> 391600 783.20000 -3774.40732 2061.50103 -5835.90835 302.13907 DYNA PROP> 20.94520 -3754.59897 2119.54354 19.80835 1269.08332 DYNA INTERN> 647.22995 949.33912 0.00000 364.77772 290.23349 DYNA EXTERN> -1852.41941 -3713.03116 0.00000 -2522.03806 0.00000 DYNA PRESS> 0.00000 -846.05554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 391600 783.20000 -3774.40732 2061.50103 -5835.90835 302.13907 DYNA PROP> 20.94520 -3753.72615 2119.54354 20.68117 1269.08332 DYNA INTERN> 647.22995 949.33912 0.00000 364.77772 290.23349 DYNA EXTERN> -1852.41941 -3713.03116 0.00000 -2522.03806 0.00000 DYNA PRESS> 0.00000 -846.05554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391600 UPDECI: Nonbond update at step 391620 UPDECI: Nonbond update at step 391640 UPDECI: Nonbond update at step 391660 UPDECI: Nonbond update at step 391680 DYNA> 391700 783.40000 -3774.62455 2044.95763 -5819.58218 299.71443 DYNA PROP> 21.01194 -3754.55756 2102.67787 20.06699 -410.46211 DYNA INTERN> 655.90205 923.90154 0.00000 373.28548 314.78490 DYNA EXTERN> -1838.90789 -3732.07980 0.00000 -2516.46846 0.00000 DYNA PRESS> 0.00000 273.64141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391700 UPDECI: Nonbond update at step 391720 UPDECI: Nonbond update at step 391740 UPDECI: Nonbond update at step 391760 UPDECI: Nonbond update at step 391780 DYNA> 391800 783.60000 -3774.47433 2054.44614 -5828.92047 301.10509 DYNA PROP> 21.32757 -3755.63455 2113.62293 18.83978 1994.26483 DYNA INTERN> 661.22289 937.10697 0.00000 384.20572 284.55947 DYNA EXTERN> -1840.69616 -3716.13221 0.00000 -2539.18715 0.00000 DYNA PRESS> 0.00000 -1329.50989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 391800 783.60000 -3774.47433 2054.44614 -5828.92047 301.10509 DYNA PROP> 21.32757 -3754.51231 2113.62293 19.96202 1994.26483 DYNA INTERN> 661.22289 937.10697 0.00000 384.20572 284.55947 DYNA EXTERN> -1840.69616 -3716.13221 0.00000 -2539.18715 0.00000 DYNA PRESS> 0.00000 -1329.50989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391800 UPDECI: Nonbond update at step 391820 UPDECI: Nonbond update at step 391840 UPDECI: Nonbond update at step 391860 UPDECI: Nonbond update at step 391880 DYNA> 391900 783.80000 -3773.21154 2002.86540 -5776.07694 293.54528 DYNA PROP> 21.42726 -3755.72677 2063.16678 17.48478 2827.35976 DYNA INTERN> 672.55386 960.39375 0.00000 374.25823 320.84195 DYNA EXTERN> -1866.73026 -3679.92096 0.00000 -2557.47352 0.00000 DYNA PRESS> 0.00000 -1884.90650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 391900 UPDECI: Nonbond update at step 391920 UPDECI: Nonbond update at step 391940 UPDECI: Nonbond update at step 391960 UPDECI: Nonbond update at step 391980 DYNA> 392000 784.00000 -3775.95184 2007.20188 -5783.15372 294.18085 DYNA PROP> 21.09540 -3755.45726 2064.97527 20.49458 1193.23122 DYNA INTERN> 670.48921 937.32999 0.00000 375.53279 323.22795 DYNA EXTERN> -1847.43064 -3697.95627 0.00000 -2544.34676 0.00000 DYNA PRESS> 0.00000 -795.48748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 784.00000 -3774.79990 2038.40012 -5813.20001 298.75334 AVER PROP> 21.20882 -3755.24618 2097.05691 19.55372 2140.27014 AVER INTERN> 666.07451 940.88862 0.00000 386.23071 305.06090 AVER EXTERN> -1863.05176 -3719.59023 0.00000 -2528.81276 0.00000 AVER PRESS> 0.00000 -1426.84676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 784.00000 1.16075 26.41536 27.09152 3.87151 FLUC PROP> 0.21289 0.49847 25.85586 1.14415 789.61751 FLUC INTERN> 16.87326 20.61814 0.00000 13.70589 11.99850 FLUC EXTERN> 22.34803 22.87431 0.00000 12.73626 0.00000 FLUC PRESS> 0.00000 526.41167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.38883900E-04 4.38883900E-04 E AT STEP 0 : -3755.4658 -3755.4658 CORR. COEFFICIENT : 0.25416716 0.25416716 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 392000 784.00000 -3775.95184 2007.20188 -5783.15372 294.18085 DYNA PROP> 21.09540 -3756.29506 2064.97527 19.65679 1193.23122 DYNA INTERN> 670.48921 937.32999 0.00000 375.53279 323.22795 DYNA EXTERN> -1847.43064 -3697.95627 0.00000 -2544.34676 0.00000 DYNA PRESS> 0.00000 -795.48748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392000 UPDECI: Nonbond update at step 392020 UPDECI: Nonbond update at step 392040 UPDECI: Nonbond update at step 392060 UPDECI: Nonbond update at step 392080 DYNA> 392100 784.20000 -3775.75748 2059.16637 -5834.92385 301.79690 DYNA PROP> 21.07856 -3755.22527 2116.81962 20.53221 2303.21425 DYNA INTERN> 671.57846 925.97543 0.00000 402.09207 292.29914 DYNA EXTERN> -1876.47599 -3707.15352 0.00000 -2543.23944 0.00000 DYNA PRESS> 0.00000 -1535.47617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392100 UPDECI: Nonbond update at step 392120 UPDECI: Nonbond update at step 392140 UPDECI: Nonbond update at step 392160 UPDECI: Nonbond update at step 392180 DYNA> 392200 784.40000 -3774.32912 2032.90922 -5807.23833 297.94858 DYNA PROP> 21.12144 -3754.67763 2091.60394 19.65149 1234.48464 DYNA INTERN> 637.38089 972.99652 0.00000 406.90472 314.28092 DYNA EXTERN> -1877.91471 -3738.27330 0.00000 -2522.61336 0.00000 DYNA PRESS> 0.00000 -822.98976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 392200 784.40000 -3774.32912 2032.90922 -5807.23833 297.94858 DYNA PROP> 21.12144 -3747.88606 2091.60394 26.44306 1234.48464 DYNA INTERN> 637.38089 972.99652 0.00000 406.90472 314.28092 DYNA EXTERN> -1877.91471 -3738.27330 0.00000 -2522.61336 0.00000 DYNA PRESS> 0.00000 -822.98976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392200 UPDECI: Nonbond update at step 392220 UPDECI: Nonbond update at step 392240 UPDECI: Nonbond update at step 392260 UPDECI: Nonbond update at step 392280 DYNA> 392300 784.60000 -3775.90764 2066.19732 -5842.10496 302.82737 DYNA PROP> 21.24429 -3755.12902 2124.32863 20.77862 2295.25058 DYNA INTERN> 683.48554 938.95677 0.00000 363.56948 298.40216 DYNA EXTERN> -1887.85484 -3710.57132 0.00000 -2528.09276 0.00000 DYNA PRESS> 0.00000 -1530.16705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392300 UPDECI: Nonbond update at step 392320 UPDECI: Nonbond update at step 392340 UPDECI: Nonbond update at step 392360 UPDECI: Nonbond update at step 392380 DYNA> 392400 784.80000 -3776.18980 2054.72934 -5830.91913 301.14660 DYNA PROP> 21.08961 -3754.96071 2112.34719 21.22909 1879.50079 DYNA INTERN> 654.48005 913.40348 0.00000 397.06461 281.69775 DYNA EXTERN> -1839.53410 -3714.42174 0.00000 -2523.60917 0.00000 DYNA PRESS> 0.00000 -1253.00053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 392400 784.80000 -3776.18980 2054.72934 -5830.91913 301.14660 DYNA PROP> 21.08961 -3762.39080 2112.34719 13.79900 1879.50079 DYNA INTERN> 654.48005 913.40348 0.00000 397.06461 281.69775 DYNA EXTERN> -1839.53410 -3714.42174 0.00000 -2523.60917 0.00000 DYNA PRESS> 0.00000 -1253.00053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392400 UPDECI: Nonbond update at step 392420 UPDECI: Nonbond update at step 392440 UPDECI: Nonbond update at step 392460 UPDECI: Nonbond update at step 392480 DYNA> 392500 785.00000 -3775.37485 2063.53955 -5838.91440 302.43784 DYNA PROP> 21.13097 -3754.70606 2121.36483 20.66879 2126.35982 DYNA INTERN> 673.81703 904.34211 0.00000 384.25745 299.25612 DYNA EXTERN> -1877.68124 -3696.82748 0.00000 -2526.07838 0.00000 DYNA PRESS> 0.00000 -1417.57321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392500 UPDECI: Nonbond update at step 392520 UPDECI: Nonbond update at step 392540 UPDECI: Nonbond update at step 392560 UPDECI: Nonbond update at step 392580 DYNA> 392600 785.20000 -3774.44780 2051.33263 -5825.78044 300.64877 DYNA PROP> 21.24439 -3754.69215 2110.34118 19.75566 958.74809 DYNA INTERN> 638.94052 930.96045 0.00000 392.76401 302.45676 DYNA EXTERN> -1888.10076 -3668.77111 0.00000 -2534.03031 0.00000 DYNA PRESS> 0.00000 -639.16540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 392600 785.20000 -3774.44780 2051.33263 -5825.78044 300.64877 DYNA PROP> 21.24439 -3752.76640 2110.34118 21.68140 958.74809 DYNA INTERN> 638.94052 930.96045 0.00000 392.76401 302.45676 DYNA EXTERN> -1888.10076 -3668.77111 0.00000 -2534.03031 0.00000 DYNA PRESS> 0.00000 -639.16540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392600 UPDECI: Nonbond update at step 392620 UPDECI: Nonbond update at step 392640 UPDECI: Nonbond update at step 392660 UPDECI: Nonbond update at step 392680 DYNA> 392700 785.40000 -3775.05433 2023.64725 -5798.70159 296.59112 DYNA PROP> 20.99221 -3754.70743 2081.63119 20.34691 1705.35111 DYNA INTERN> 638.80010 958.14931 0.00000 403.76154 306.41532 DYNA EXTERN> -1880.95044 -3684.99521 0.00000 -2539.88220 0.00000 DYNA PRESS> 0.00000 -1136.90074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392700 UPDECI: Nonbond update at step 392720 UPDECI: Nonbond update at step 392740 UPDECI: Nonbond update at step 392760 UPDECI: Nonbond update at step 392780 DYNA> 392800 785.60000 -3774.01702 2004.69612 -5778.71314 293.81359 DYNA PROP> 21.35538 -3755.44768 2064.43763 18.56934 1860.63557 DYNA INTERN> 673.13178 947.42546 0.00000 377.96574 326.45903 DYNA EXTERN> -1849.95724 -3708.34506 0.00000 -2545.39284 0.00000 DYNA PRESS> 0.00000 -1240.42371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 392800 785.60000 -3774.01702 2004.69612 -5778.71314 293.81359 DYNA PROP> 21.35538 -3760.09476 2064.43763 13.92226 1860.63557 DYNA INTERN> 673.13178 947.42546 0.00000 377.96574 326.45903 DYNA EXTERN> -1849.95724 -3708.34506 0.00000 -2545.39284 0.00000 DYNA PRESS> 0.00000 -1240.42371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392800 UPDECI: Nonbond update at step 392820 UPDECI: Nonbond update at step 392840 UPDECI: Nonbond update at step 392860 UPDECI: Nonbond update at step 392880 DYNA> 392900 785.80000 -3773.88997 2054.19281 -5828.08278 301.06796 DYNA PROP> 21.44527 -3756.30858 2114.74878 17.58139 2616.52552 DYNA INTERN> 679.61656 944.48025 0.00000 382.78222 278.99440 DYNA EXTERN> -1847.72191 -3696.08567 0.00000 -2570.14863 0.00000 DYNA PRESS> 0.00000 -1744.35035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 392900 UPDECI: Nonbond update at step 392920 UPDECI: Nonbond update at step 392940 UPDECI: Nonbond update at step 392960 UPDECI: Nonbond update at step 392980 DYNA> 393000 786.00000 -3774.33714 2013.06425 -5787.40139 295.04005 DYNA PROP> 21.57379 -3755.74063 2073.44904 18.59651 2813.27132 DYNA INTERN> 674.56686 944.82106 0.00000 401.53428 320.06770 DYNA EXTERN> -1846.54923 -3723.60043 0.00000 -2558.24162 0.00000 DYNA PRESS> 0.00000 -1875.51422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 786.00000 -3774.82371 2037.01558 -5811.83929 298.55042 AVER PROP> 21.24191 -3755.19538 2095.90122 19.62832 2065.52989 AVER INTERN> 666.86151 939.49846 0.00000 393.17441 300.25760 AVER EXTERN> -1860.88225 -3712.55721 0.00000 -2538.19180 0.00000 AVER PRESS> 0.00000 -1377.01993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 786.00000 1.19344 23.90615 24.64274 3.50375 FLUC PROP> 0.21927 0.47938 23.21780 1.20121 822.97425 FLUC INTERN> 17.30361 20.68350 0.00000 11.90287 12.52950 FLUC EXTERN> 19.14318 16.51794 0.00000 14.10344 0.00000 FLUC PRESS> 0.00000 548.64950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.51385605E-04 -4.51385605E-04 E AT STEP 0 : -3754.9695 -3754.9695 CORR. COEFFICIENT : -0.27181770 -0.27181770 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 393000 786.00000 -3774.33714 2013.06425 -5787.40139 295.04005 DYNA PROP> 21.57379 -3750.25915 2073.44904 24.07799 2813.27132 DYNA INTERN> 674.56686 944.82106 0.00000 401.53428 320.06770 DYNA EXTERN> -1846.54923 -3723.60043 0.00000 -2558.24162 0.00000 DYNA PRESS> 0.00000 -1875.51422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393000 UPDECI: Nonbond update at step 393020 UPDECI: Nonbond update at step 393040 UPDECI: Nonbond update at step 393060 UPDECI: Nonbond update at step 393080 DYNA> 393100 786.20000 -3773.99926 2032.75850 -5806.75776 297.92649 DYNA PROP> 21.57942 -3754.10178 2092.19879 19.89748 2728.82477 DYNA INTERN> 693.46843 929.25916 0.00000 388.57101 292.02541 DYNA EXTERN> -1867.28216 -3692.15277 0.00000 -2550.64685 0.00000 DYNA PRESS> 0.00000 -1819.21651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393100 UPDECI: Nonbond update at step 393120 UPDECI: Nonbond update at step 393140 UPDECI: Nonbond update at step 393160 UPDECI: Nonbond update at step 393180 DYNA> 393200 786.40000 -3774.01376 2022.41721 -5796.43097 296.41084 DYNA PROP> 21.56031 -3753.78169 2082.33490 20.23207 2272.57266 DYNA INTERN> 678.98916 949.32363 0.00000 379.64004 311.68898 DYNA EXTERN> -1844.84763 -3732.74327 0.00000 -2538.48187 0.00000 DYNA PRESS> 0.00000 -1515.04844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 393200 786.40000 -3774.01376 2022.41721 -5796.43097 296.41084 DYNA PROP> 21.56031 -3747.73460 2082.33490 26.27916 2272.57266 DYNA INTERN> 678.98916 949.32363 0.00000 379.64004 311.68898 DYNA EXTERN> -1844.84763 -3732.74327 0.00000 -2538.48187 0.00000 DYNA PRESS> 0.00000 -1515.04844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393200 UPDECI: Nonbond update at step 393220 UPDECI: Nonbond update at step 393240 UPDECI: Nonbond update at step 393260 UPDECI: Nonbond update at step 393280 DYNA> 393300 786.60000 -3775.04270 2017.35882 -5792.40152 295.66947 DYNA PROP> 21.51451 -3754.43775 2077.24928 20.60495 2867.33233 DYNA INTERN> 700.28287 898.08032 0.00000 397.72001 335.55583 DYNA EXTERN> -1882.53523 -3708.31743 0.00000 -2533.18788 0.00000 DYNA PRESS> 0.00000 -1911.55488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393300 UPDECI: Nonbond update at step 393320 UPDECI: Nonbond update at step 393340 UPDECI: Nonbond update at step 393360 UPDECI: Nonbond update at step 393380 DYNA> 393400 786.80000 -3773.33989 2031.31257 -5804.65245 297.71457 DYNA PROP> 21.68336 -3754.43778 2092.67332 18.90210 3717.32957 DYNA INTERN> 692.64691 981.67993 0.00000 386.90797 274.74902 DYNA EXTERN> -1887.15037 -3717.03610 0.00000 -2536.44981 0.00000 DYNA PRESS> 0.00000 -2478.21972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 393400 786.80000 -3773.33989 2031.31257 -5804.65245 297.71457 DYNA PROP> 21.68336 -3756.48684 2092.67332 16.85304 3717.32957 DYNA INTERN> 692.64691 981.67993 0.00000 386.90797 274.74902 DYNA EXTERN> -1887.15037 -3717.03610 0.00000 -2536.44981 0.00000 DYNA PRESS> 0.00000 -2478.21972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393400 UPDECI: Nonbond update at step 393420 UPDECI: Nonbond update at step 393440 UPDECI: Nonbond update at step 393460 UPDECI: Nonbond update at step 393480 DYNA> 393500 787.00000 -3773.61641 2064.40725 -5838.02365 302.56502 DYNA PROP> 21.41072 -3753.91578 2124.79859 19.70063 890.92283 DYNA INTERN> 693.29446 930.69188 0.00000 384.84293 281.75739 DYNA EXTERN> -1840.58860 -3756.49701 0.00000 -2531.52470 0.00000 DYNA PRESS> 0.00000 -593.94855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393500 UPDECI: Nonbond update at step 393520 UPDECI: Nonbond update at step 393540 UPDECI: Nonbond update at step 393560 UPDECI: Nonbond update at step 393580 DYNA> 393600 787.20000 -3774.51781 2059.55012 -5834.06793 301.85314 DYNA PROP> 21.42956 -3753.25327 2118.52830 21.26454 2545.14078 DYNA INTERN> 683.21776 952.06855 0.00000 392.97937 294.96828 DYNA EXTERN> -1878.43065 -3742.65655 0.00000 -2536.21470 0.00000 DYNA PRESS> 0.00000 -1696.76052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 393600 787.20000 -3774.51781 2059.55012 -5834.06793 301.85314 DYNA PROP> 21.42956 -3752.74267 2118.52830 21.77514 2545.14078 DYNA INTERN> 683.21776 952.06855 0.00000 392.97937 294.96828 DYNA EXTERN> -1878.43065 -3742.65655 0.00000 -2536.21470 0.00000 DYNA PRESS> 0.00000 -1696.76052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393600 UPDECI: Nonbond update at step 393620 UPDECI: Nonbond update at step 393640 UPDECI: Nonbond update at step 393660 UPDECI: Nonbond update at step 393680 DYNA> 393700 787.40000 -3770.54362 2004.70405 -5775.24767 293.81476 DYNA PROP> 21.88701 -3752.94378 2067.02655 17.59984 1378.99251 DYNA INTERN> 692.32512 966.38799 0.00000 354.29183 286.53136 DYNA EXTERN> -1827.47151 -3725.26458 0.00000 -2522.04787 0.00000 DYNA PRESS> 0.00000 -919.32834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393700 UPDECI: Nonbond update at step 393720 UPDECI: Nonbond update at step 393740 UPDECI: Nonbond update at step 393760 UPDECI: Nonbond update at step 393780 DYNA> 393800 787.60000 -3772.93546 2051.23005 -5824.16551 300.63373 DYNA PROP> 21.50653 -3752.69928 2111.08095 20.23618 899.47452 DYNA INTERN> 669.11905 923.03566 0.00000 383.48051 312.51334 DYNA EXTERN> -1860.28885 -3729.71706 0.00000 -2522.30817 0.00000 DYNA PRESS> 0.00000 -599.64968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 393800 787.60000 -3772.93546 2051.23005 -5824.16551 300.63373 DYNA PROP> 21.50653 -3749.37028 2111.08095 23.56518 899.47452 DYNA INTERN> 669.11905 923.03566 0.00000 383.48051 312.51334 DYNA EXTERN> -1860.28885 -3729.71706 0.00000 -2522.30817 0.00000 DYNA PRESS> 0.00000 -599.64968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393800 UPDECI: Nonbond update at step 393820 UPDECI: Nonbond update at step 393840 UPDECI: Nonbond update at step 393860 UPDECI: Nonbond update at step 393880 DYNA> 393900 787.80000 -3771.67272 2050.61587 -5822.28859 300.54372 DYNA PROP> 21.80416 -3752.48302 2111.30369 19.18970 3753.95508 DYNA INTERN> 730.14047 879.35312 0.00000 400.40702 276.90332 DYNA EXTERN> -1875.21282 -3700.27417 0.00000 -2533.60553 0.00000 DYNA PRESS> 0.00000 -2502.63672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 393900 UPDECI: Nonbond update at step 393920 UPDECI: Nonbond update at step 393940 UPDECI: Nonbond update at step 393960 UPDECI: Nonbond update at step 393980 DYNA> 394000 788.00000 -3774.36348 2069.52431 -5843.88779 303.31499 DYNA PROP> 21.32202 -3752.96825 2127.98370 21.39523 2339.23396 DYNA INTERN> 637.63198 951.10497 0.00000 404.20926 302.77196 DYNA EXTERN> -1870.15327 -3732.85771 0.00000 -2536.59497 0.00000 DYNA PRESS> 0.00000 -1559.48931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 788.00000 -3773.64441 2040.11987 -5813.76428 299.00539 AVER PROP> 21.49260 -3753.64639 2100.11719 19.99802 2101.17758 AVER INTERN> 680.31649 940.77907 0.00000 388.80600 299.09036 AVER EXTERN> -1862.12873 -3726.46620 0.00000 -2534.16127 0.00000 AVER PRESS> 0.00000 -1400.78505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 788.00000 1.38694 27.17029 27.84561 3.98215 FLUC PROP> 0.22514 0.80224 26.55937 1.26364 879.98407 FLUC INTERN> 18.61154 23.44729 0.00000 13.19865 12.31848 FLUC EXTERN> 21.08794 20.82388 0.00000 8.36110 0.00000 FLUC PRESS> 0.00000 586.65605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.39469885E-03 2.39469885E-03 E AT STEP 0 : -3754.8449 -3754.8449 CORR. COEFFICIENT : 0.86169963 0.86169963 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 394000 788.00000 -3774.36348 2069.52431 -5843.88779 303.31499 DYNA PROP> 21.32202 -3756.14086 2127.98370 18.22262 2339.23396 DYNA INTERN> 637.63198 951.10497 0.00000 404.20926 302.77196 DYNA EXTERN> -1870.15327 -3732.85771 0.00000 -2536.59497 0.00000 DYNA PRESS> 0.00000 -1559.48931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394000 UPDECI: Nonbond update at step 394020 UPDECI: Nonbond update at step 394040 UPDECI: Nonbond update at step 394060 UPDECI: Nonbond update at step 394080 DYNA> 394100 788.20000 -3771.63282 2069.14059 -5840.77341 303.25875 DYNA PROP> 21.41856 -3752.23846 2128.89894 19.39436 2296.22096 DYNA INTERN> 684.81692 941.45857 0.00000 367.20730 302.22769 DYNA EXTERN> -1878.15750 -3726.33749 0.00000 -2531.98890 0.00000 DYNA PRESS> 0.00000 -1530.81397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394100 UPDECI: Nonbond update at step 394120 UPDECI: Nonbond update at step 394140 UPDECI: Nonbond update at step 394160 UPDECI: Nonbond update at step 394180 DYNA> 394200 788.40000 -3769.62991 2044.36097 -5813.99088 299.62698 DYNA PROP> 21.46025 -3751.17162 2105.16720 18.45828 2612.97532 DYNA INTERN> 696.69852 943.96162 0.00000 370.39237 299.76823 DYNA EXTERN> -1855.75692 -3752.04655 0.00000 -2517.00814 0.00000 DYNA PRESS> 0.00000 -1741.98355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 394200 788.40000 -3769.62991 2044.36097 -5813.99088 299.62698 DYNA PROP> 21.46025 -3740.80415 2105.16720 28.82576 2612.97532 DYNA INTERN> 696.69852 943.96162 0.00000 370.39237 299.76823 DYNA EXTERN> -1855.75692 -3752.04655 0.00000 -2517.00814 0.00000 DYNA PRESS> 0.00000 -1741.98355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394200 UPDECI: Nonbond update at step 394220 UPDECI: Nonbond update at step 394240 UPDECI: Nonbond update at step 394260 UPDECI: Nonbond update at step 394280 DYNA> 394300 788.60000 -3769.16822 2074.20565 -5843.37387 304.00110 DYNA PROP> 21.55781 -3750.05585 2134.63003 19.11237 1435.33488 DYNA INTERN> 683.45198 934.63310 0.00000 392.52903 288.46810 DYNA EXTERN> -1878.96923 -3763.03479 0.00000 -2500.45207 0.00000 DYNA PRESS> 0.00000 -956.88992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394300 UPDECI: Nonbond update at step 394320 UPDECI: Nonbond update at step 394340 UPDECI: Nonbond update at step 394360 UPDECI: Nonbond update at step 394380 DYNA> 394400 788.80000 -3768.90250 2035.59260 -5804.49509 298.34186 DYNA PROP> 21.80652 -3750.15074 2097.74753 18.75176 2015.34801 DYNA INTERN> 690.74916 966.95907 0.00000 390.33828 300.73777 DYNA EXTERN> -1919.87911 -3734.54309 0.00000 -2498.85717 0.00000 DYNA PRESS> 0.00000 -1343.56534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 394400 788.80000 -3768.90250 2035.59260 -5804.49509 298.34186 DYNA PROP> 21.80652 -3739.67642 2097.74753 29.22607 2015.34801 DYNA INTERN> 690.74916 966.95907 0.00000 390.33828 300.73777 DYNA EXTERN> -1919.87911 -3734.54309 0.00000 -2498.85717 0.00000 DYNA PRESS> 0.00000 -1343.56534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394400 UPDECI: Nonbond update at step 394420 UPDECI: Nonbond update at step 394440 UPDECI: Nonbond update at step 394460 UPDECI: Nonbond update at step 394480 DYNA> 394500 789.00000 -3771.37745 2057.31086 -5828.68832 301.52495 DYNA PROP> 21.50661 -3750.96615 2117.80738 20.41131 2116.72480 DYNA INTERN> 652.87419 968.60013 0.00000 394.52738 295.36760 DYNA EXTERN> -1889.97052 -3741.31645 0.00000 -2508.77065 0.00000 DYNA PRESS> 0.00000 -1411.14987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394500 UPDECI: Nonbond update at step 394520 UPDECI: Nonbond update at step 394540 UPDECI: Nonbond update at step 394560 UPDECI: Nonbond update at step 394580 DYNA> 394600 789.20000 -3772.63229 2076.98546 -5849.61775 304.40851 DYNA PROP> 21.31906 -3750.92028 2136.40480 21.71200 1771.13177 DYNA INTERN> 673.87590 937.79094 0.00000 400.47266 285.86614 DYNA EXTERN> -1897.62781 -3732.24009 0.00000 -2517.75549 0.00000 DYNA PRESS> 0.00000 -1180.75451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 394600 789.20000 -3772.63229 2076.98546 -5849.61775 304.40851 DYNA PROP> 21.31906 -3749.89331 2136.40480 22.73898 1771.13177 DYNA INTERN> 673.87590 937.79094 0.00000 400.47266 285.86614 DYNA EXTERN> -1897.62781 -3732.24009 0.00000 -2517.75549 0.00000 DYNA PRESS> 0.00000 -1180.75451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394600 UPDECI: Nonbond update at step 394620 UPDECI: Nonbond update at step 394640 UPDECI: Nonbond update at step 394660 UPDECI: Nonbond update at step 394680 DYNA> 394700 789.40000 -3770.47643 2014.33343 -5784.80986 295.22606 DYNA PROP> 21.77567 -3751.35724 2075.46588 19.11919 1987.81001 DYNA INTERN> 680.85102 953.45996 0.00000 370.88038 315.09829 DYNA EXTERN> -1893.16965 -3694.92953 0.00000 -2517.00032 0.00000 DYNA PRESS> 0.00000 -1325.20667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394700 UPDECI: Nonbond update at step 394720 UPDECI: Nonbond update at step 394740 UPDECI: Nonbond update at step 394760 UPDECI: Nonbond update at step 394780 DYNA> 394800 789.60000 -3773.06160 2052.51478 -5825.57638 300.82203 DYNA PROP> 21.47555 -3751.65563 2111.92106 21.40597 1320.62490 DYNA INTERN> 690.10618 909.00467 0.00000 367.93572 312.07149 DYNA EXTERN> -1844.89781 -3751.03545 0.00000 -2508.76118 0.00000 DYNA PRESS> 0.00000 -880.41660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 394800 789.60000 -3773.06160 2052.51478 -5825.57638 300.82203 DYNA PROP> 21.47555 -3747.92026 2111.92106 25.14134 1320.62490 DYNA INTERN> 690.10618 909.00467 0.00000 367.93572 312.07149 DYNA EXTERN> -1844.89781 -3751.03545 0.00000 -2508.76118 0.00000 DYNA PRESS> 0.00000 -880.41660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394800 UPDECI: Nonbond update at step 394820 UPDECI: Nonbond update at step 394840 UPDECI: Nonbond update at step 394860 UPDECI: Nonbond update at step 394880 DYNA> 394900 789.80000 -3771.20362 2035.40540 -5806.60901 298.31443 DYNA PROP> 21.77864 -3752.10674 2096.85776 19.09688 2877.70936 DYNA INTERN> 698.46172 939.20697 0.00000 374.57284 320.11648 DYNA EXTERN> -1890.32358 -3723.66936 0.00000 -2524.97408 0.00000 DYNA PRESS> 0.00000 -1918.47290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 394900 UPDECI: Nonbond update at step 394920 UPDECI: Nonbond update at step 394940 UPDECI: Nonbond update at step 394960 UPDECI: Nonbond update at step 394980 DYNA> 395000 790.00000 -3772.54384 2039.58066 -5812.12451 298.92637 DYNA PROP> 21.30533 -3751.43503 2098.29847 21.10881 1771.45495 DYNA INTERN> 667.48083 954.46572 0.00000 363.33811 306.86949 DYNA EXTERN> -1842.55582 -3732.47846 0.00000 -2529.24438 0.00000 DYNA PRESS> 0.00000 -1180.96997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 790.00000 -3771.24878 2050.51298 -5821.76176 300.52864 AVER PROP> 21.51482 -3751.20346 2110.64970 20.04531 2024.89940 AVER INTERN> 678.51914 946.06601 0.00000 383.23115 301.03361 AVER EXTERN> -1876.92343 -3738.75435 0.00000 -2514.93390 0.00000 AVER PRESS> 0.00000 -1349.93293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 790.00000 1.31430 24.80927 25.49196 3.63611 FLUC PROP> 0.23026 0.77685 24.11208 1.19906 842.73219 FLUC INTERN> 18.40171 21.45629 0.00000 12.84032 12.82955 FLUC EXTERN> 20.85018 18.34904 0.00000 9.43492 0.00000 FLUC PRESS> 0.00000 561.82146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.33109497E-05 5.33109497E-05 E AT STEP 0 : -3751.2301 -3751.2301 CORR. COEFFICIENT : 1.98102436E-02 1.98102436E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 395000 790.00000 -3772.54384 2039.58066 -5812.12451 298.92637 DYNA PROP> 21.30533 -3752.93106 2098.29847 19.61278 1771.45495 DYNA INTERN> 667.48083 954.46572 0.00000 363.33811 306.86949 DYNA EXTERN> -1842.55582 -3732.47846 0.00000 -2529.24438 0.00000 DYNA PRESS> 0.00000 -1180.96997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395000 UPDECI: Nonbond update at step 395020 UPDECI: Nonbond update at step 395040 UPDECI: Nonbond update at step 395060 UPDECI: Nonbond update at step 395080 DYNA> 395100 790.20000 -3771.93329 2017.91898 -5789.85228 295.75157 DYNA PROP> 21.58220 -3752.33627 2078.57424 19.59702 1899.07078 DYNA INTERN> 678.32041 948.64264 0.00000 390.70682 311.87416 DYNA EXTERN> -1813.98094 -3756.53653 0.00000 -2548.87882 0.00000 DYNA PRESS> 0.00000 -1266.04719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395100 UPDECI: Nonbond update at step 395120 UPDECI: Nonbond update at step 395140 UPDECI: Nonbond update at step 395160 UPDECI: Nonbond update at step 395180 DYNA> 395200 790.40000 -3775.04513 2053.49891 -5828.54403 300.96626 DYNA PROP> 21.12893 -3753.25746 2111.93861 21.78766 2463.59733 DYNA INTERN> 652.70285 919.60260 0.00000 380.18798 320.60019 DYNA EXTERN> -1849.38958 -3692.07146 0.00000 -2560.17661 0.00000 DYNA PRESS> 0.00000 -1642.39822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 395200 790.40000 -3775.04513 2053.49891 -5828.54403 300.96626 DYNA PROP> 21.12893 -3759.11190 2111.93861 15.93323 2463.59733 DYNA INTERN> 652.70285 919.60260 0.00000 380.18798 320.60019 DYNA EXTERN> -1849.38958 -3692.07146 0.00000 -2560.17661 0.00000 DYNA PRESS> 0.00000 -1642.39822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395200 UPDECI: Nonbond update at step 395220 UPDECI: Nonbond update at step 395240 UPDECI: Nonbond update at step 395260 UPDECI: Nonbond update at step 395280 DYNA> 395300 790.60000 -3772.61740 2025.87063 -5798.48803 296.91699 DYNA PROP> 21.69793 -3753.57588 2087.47436 19.04152 3391.95404 DYNA INTERN> 688.52321 975.55691 0.00000 379.08111 282.09683 DYNA EXTERN> -1831.97391 -3724.72773 0.00000 -2567.04445 0.00000 DYNA PRESS> 0.00000 -2261.30269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395300 UPDECI: Nonbond update at step 395320 UPDECI: Nonbond update at step 395340 UPDECI: Nonbond update at step 395360 UPDECI: Nonbond update at step 395380 DYNA> 395400 790.80000 -3773.96958 2009.79799 -5783.76757 294.56134 DYNA PROP> 21.35870 -3753.97110 2070.27761 19.99847 2303.08544 DYNA INTERN> 656.99119 983.89181 0.00000 358.37496 320.78516 DYNA EXTERN> -1819.65079 -3705.98802 0.00000 -2578.17187 0.00000 DYNA PRESS> 0.00000 -1535.39029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 395400 790.80000 -3773.96958 2009.79799 -5783.76757 294.56134 DYNA PROP> 21.35870 -3747.10136 2070.27761 26.86821 2303.08544 DYNA INTERN> 656.99119 983.89181 0.00000 358.37496 320.78516 DYNA EXTERN> -1819.65079 -3705.98802 0.00000 -2578.17187 0.00000 DYNA PRESS> 0.00000 -1535.39029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395400 UPDECI: Nonbond update at step 395420 UPDECI: Nonbond update at step 395440 UPDECI: Nonbond update at step 395460 UPDECI: Nonbond update at step 395480 DYNA> 395500 791.00000 -3774.38287 2061.63900 -5836.02187 302.15929 DYNA PROP> 21.57866 -3754.23437 2122.06997 20.14850 2237.63756 DYNA INTERN> 669.75657 943.54757 0.00000 368.28990 302.81005 DYNA EXTERN> -1844.41009 -3713.80460 0.00000 -2562.21127 0.00000 DYNA PRESS> 0.00000 -1491.75837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395500 UPDECI: Nonbond update at step 395520 UPDECI: Nonbond update at step 395540 UPDECI: Nonbond update at step 395560 UPDECI: Nonbond update at step 395580 DYNA> 395600 791.20000 -3773.02867 2040.81434 -5813.84300 299.10718 DYNA PROP> 21.45552 -3753.36887 2100.95364 19.65980 1901.47300 DYNA INTERN> 669.97743 937.33905 0.00000 379.49017 310.28756 DYNA EXTERN> -1845.12651 -3719.51735 0.00000 -2546.29334 0.00000 DYNA PRESS> 0.00000 -1267.64867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 395600 791.20000 -3773.02867 2040.81434 -5813.84300 299.10718 DYNA PROP> 21.45552 -3750.20106 2100.95364 22.82760 1901.47300 DYNA INTERN> 669.97743 937.33905 0.00000 379.49017 310.28756 DYNA EXTERN> -1845.12651 -3719.51735 0.00000 -2546.29334 0.00000 DYNA PRESS> 0.00000 -1267.64867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395600 UPDECI: Nonbond update at step 395620 UPDECI: Nonbond update at step 395640 UPDECI: Nonbond update at step 395660 UPDECI: Nonbond update at step 395680 DYNA> 395700 791.40000 -3771.86476 2037.90588 -5809.77065 298.68091 DYNA PROP> 21.52621 -3752.69966 2098.77773 19.16510 2412.57595 DYNA INTERN> 685.17139 960.78906 0.00000 369.72609 305.19371 DYNA EXTERN> -1867.48404 -3715.30866 0.00000 -2547.85820 0.00000 DYNA PRESS> 0.00000 -1608.38396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395700 UPDECI: Nonbond update at step 395720 UPDECI: Nonbond update at step 395740 UPDECI: Nonbond update at step 395760 UPDECI: Nonbond update at step 395780 DYNA> 395800 791.60000 -3769.57580 2019.31635 -5788.89215 295.95637 DYNA PROP> 21.67620 -3751.41804 2080.54002 18.15776 1735.90494 DYNA INTERN> 667.04224 974.63075 0.00000 393.02602 286.54489 DYNA EXTERN> -1863.55649 -3708.66335 0.00000 -2537.91620 0.00000 DYNA PRESS> 0.00000 -1157.26996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 395800 791.60000 -3769.57580 2019.31635 -5788.89215 295.95637 DYNA PROP> 21.67620 -3743.21108 2080.54002 26.36472 1735.90494 DYNA INTERN> 667.04224 974.63075 0.00000 393.02602 286.54489 DYNA EXTERN> -1863.55649 -3708.66335 0.00000 -2537.91620 0.00000 DYNA PRESS> 0.00000 -1157.26996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395800 UPDECI: Nonbond update at step 395820 UPDECI: Nonbond update at step 395840 UPDECI: Nonbond update at step 395860 UPDECI: Nonbond update at step 395880 DYNA> 395900 791.80000 -3771.30454 2091.84269 -5863.14723 306.58603 DYNA PROP> 21.14603 -3750.75253 2150.62486 20.55202 1507.91488 DYNA INTERN> 623.30290 935.59735 0.00000 381.90009 317.83387 DYNA EXTERN> -1855.90175 -3742.86310 0.00000 -2523.01658 0.00000 DYNA PRESS> 0.00000 -1005.27659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 395900 UPDECI: Nonbond update at step 395920 UPDECI: Nonbond update at step 395940 UPDECI: Nonbond update at step 395960 UPDECI: Nonbond update at step 395980 DYNA> 396000 792.00000 -3771.71164 2063.36694 -5835.07857 302.41255 DYNA PROP> 21.23025 -3751.00879 2122.10135 20.70285 2784.10971 DYNA INTERN> 652.30288 915.27369 0.00000 378.20442 322.35702 DYNA EXTERN> -1852.36988 -3722.08184 0.00000 -2528.76486 0.00000 DYNA PRESS> 0.00000 -1856.07314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 792.00000 -3772.70826 2042.42187 -5815.13012 299.34278 AVER PROP> 21.47244 -3752.68709 2102.48131 20.02117 2127.75042 AVER INTERN> 673.31696 944.41581 0.00000 377.43944 301.64250 AVER EXTERN> -1846.41669 -3716.28074 0.00000 -2549.24739 0.00000 AVER PRESS> 0.00000 -1418.50028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 792.00000 1.59149 24.84932 25.60181 3.64198 FLUC PROP> 0.22129 1.06365 24.19975 1.20091 782.24865 FLUC INTERN> 18.41004 21.14208 0.00000 11.86819 13.22427 FLUC EXTERN> 16.89697 20.36926 0.00000 15.50059 0.00000 FLUC PRESS> 0.00000 521.49910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.57232851E-03 1.57232851E-03 E AT STEP 0 : -3753.4740 -3753.4740 CORR. COEFFICIENT : 0.42673012 0.42673012 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 396000 792.00000 -3771.71164 2063.36694 -5835.07857 302.41255 DYNA PROP> 21.23025 -3747.18496 2122.10135 24.52668 2784.10971 DYNA INTERN> 652.30288 915.27369 0.00000 378.20442 322.35702 DYNA EXTERN> -1852.36988 -3722.08184 0.00000 -2528.76486 0.00000 DYNA PRESS> 0.00000 -1856.07314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396000 UPDECI: Nonbond update at step 396020 UPDECI: Nonbond update at step 396040 UPDECI: Nonbond update at step 396060 UPDECI: Nonbond update at step 396080 DYNA> 396100 792.20000 -3770.93638 2041.93786 -5812.87424 299.27184 DYNA PROP> 21.55897 -3751.41865 2101.56348 19.51772 3312.62522 DYNA INTERN> 688.00242 959.75733 0.00000 344.90043 306.27029 DYNA EXTERN> -1858.29037 -3724.03633 0.00000 -2529.47800 0.00000 DYNA PRESS> 0.00000 -2208.41681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396100 UPDECI: Nonbond update at step 396120 UPDECI: Nonbond update at step 396140 UPDECI: Nonbond update at step 396160 UPDECI: Nonbond update at step 396180 DYNA> 396200 792.40000 -3769.78100 2033.59142 -5803.37242 298.04857 DYNA PROP> 21.49898 -3750.71535 2093.11450 19.06566 2015.27627 DYNA INTERN> 699.14289 926.33882 0.00000 376.16001 318.06560 DYNA EXTERN> -1840.38412 -3751.90865 0.00000 -2530.78698 0.00000 DYNA PRESS> 0.00000 -1343.51751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 396200 792.40000 -3769.78100 2033.59142 -5803.37242 298.04857 DYNA PROP> 21.49898 -3748.39976 2093.11450 21.38124 2015.27627 DYNA INTERN> 699.14289 926.33882 0.00000 376.16001 318.06560 DYNA EXTERN> -1840.38412 -3751.90865 0.00000 -2530.78698 0.00000 DYNA PRESS> 0.00000 -1343.51751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396200 UPDECI: Nonbond update at step 396220 UPDECI: Nonbond update at step 396240 UPDECI: Nonbond update at step 396260 UPDECI: Nonbond update at step 396280 DYNA> 396300 792.60000 -3770.24227 2046.16981 -5816.41208 299.89209 DYNA PROP> 21.44077 -3750.81170 2106.22338 19.43057 2960.86808 DYNA INTERN> 700.58980 937.08200 0.00000 368.63625 291.40588 DYNA EXTERN> -1848.32491 -3727.83948 0.00000 -2537.96162 0.00000 DYNA PRESS> 0.00000 -1973.91205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396300 UPDECI: Nonbond update at step 396320 UPDECI: Nonbond update at step 396340 UPDECI: Nonbond update at step 396360 UPDECI: Nonbond update at step 396380 DYNA> 396400 792.80000 -3770.36535 2004.00892 -5774.37428 293.71288 DYNA PROP> 21.40660 -3751.79412 2064.48524 18.57123 2357.71612 DYNA INTERN> 689.54323 975.48027 0.00000 371.60523 276.07168 DYNA EXTERN> -1852.23712 -3686.58964 0.00000 -2548.24792 0.00000 DYNA PRESS> 0.00000 -1571.81074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 396400 792.80000 -3770.36535 2004.00892 -5774.37428 293.71288 DYNA PROP> 21.40660 -3750.36311 2064.48524 20.00224 2357.71612 DYNA INTERN> 689.54323 975.48027 0.00000 371.60523 276.07168 DYNA EXTERN> -1852.23712 -3686.58964 0.00000 -2548.24792 0.00000 DYNA PRESS> 0.00000 -1571.81074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396400 UPDECI: Nonbond update at step 396420 UPDECI: Nonbond update at step 396440 UPDECI: Nonbond update at step 396460 UPDECI: Nonbond update at step 396480 DYNA> 396500 793.00000 -3772.18515 2099.47390 -5871.65905 307.70448 DYNA PROP> 21.23920 -3751.60831 2158.04759 20.57684 2416.03975 DYNA INTERN> 654.48576 944.12601 0.00000 376.30223 291.02355 DYNA EXTERN> -1831.40705 -3769.34636 0.00000 -2536.84320 0.00000 DYNA PRESS> 0.00000 -1610.69317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396500 UPDECI: Nonbond update at step 396520 UPDECI: Nonbond update at step 396540 UPDECI: Nonbond update at step 396560 UPDECI: Nonbond update at step 396580 DYNA> 396600 793.20000 -3773.77437 2058.89860 -5832.67296 301.75765 DYNA PROP> 21.07036 -3751.60246 2116.49025 22.17191 3012.02056 DYNA INTERN> 677.34939 953.24562 0.00000 353.02908 299.51743 DYNA EXTERN> -1833.31656 -3739.30403 0.00000 -2543.19388 0.00000 DYNA PRESS> 0.00000 -2008.01371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 396600 793.20000 -3773.77437 2058.89860 -5832.67296 301.75765 DYNA PROP> 21.07036 -3750.38677 2116.49025 23.38760 3012.02056 DYNA INTERN> 677.34939 953.24562 0.00000 353.02908 299.51743 DYNA EXTERN> -1833.31656 -3739.30403 0.00000 -2543.19388 0.00000 DYNA PRESS> 0.00000 -2008.01371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396600 UPDECI: Nonbond update at step 396620 UPDECI: Nonbond update at step 396640 UPDECI: Nonbond update at step 396660 UPDECI: Nonbond update at step 396680 DYNA> 396700 793.40000 -3771.63859 2024.88223 -5796.52082 296.77212 DYNA PROP> 21.46740 -3751.91215 2084.86398 19.72644 2376.56498 DYNA INTERN> 669.83048 960.15024 0.00000 383.46664 316.19341 DYNA EXTERN> -1841.61270 -3728.28960 0.00000 -2556.25929 0.00000 DYNA PRESS> 0.00000 -1584.37665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396700 UPDECI: Nonbond update at step 396720 UPDECI: Nonbond update at step 396740 UPDECI: Nonbond update at step 396760 UPDECI: Nonbond update at step 396780 DYNA> 396800 793.60000 -3772.25646 2057.33924 -5829.59570 301.52911 DYNA PROP> 21.39929 -3751.54656 2116.73182 20.70989 2672.35453 DYNA INTERN> 654.57829 930.90545 0.00000 373.83016 316.39576 DYNA EXTERN> -1804.94218 -3748.69729 0.00000 -2551.66589 0.00000 DYNA PRESS> 0.00000 -1781.56969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 396800 793.60000 -3772.25646 2057.33924 -5829.59570 301.52911 DYNA PROP> 21.39929 -3750.80432 2116.73182 21.45214 2672.35453 DYNA INTERN> 654.57829 930.90545 0.00000 373.83016 316.39576 DYNA EXTERN> -1804.94218 -3748.69729 0.00000 -2551.66589 0.00000 DYNA PRESS> 0.00000 -1781.56969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396800 UPDECI: Nonbond update at step 396820 UPDECI: Nonbond update at step 396840 UPDECI: Nonbond update at step 396860 UPDECI: Nonbond update at step 396880 DYNA> 396900 793.80000 -3770.71787 2044.38765 -5815.10552 299.63089 DYNA PROP> 21.53815 -3750.49348 2104.41773 20.22439 1894.47118 DYNA INTERN> 681.09962 948.85884 0.00000 360.00154 306.48673 DYNA EXTERN> -1855.17858 -3715.45284 0.00000 -2540.92082 0.00000 DYNA PRESS> 0.00000 -1262.98078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 396900 UPDECI: Nonbond update at step 396920 UPDECI: Nonbond update at step 396940 UPDECI: Nonbond update at step 396960 UPDECI: Nonbond update at step 396980 DYNA> 397000 794.00000 -3769.73042 2045.89891 -5815.62933 299.85238 DYNA PROP> 21.68819 -3750.22697 2107.60721 19.50345 2299.85872 DYNA INTERN> 677.69110 951.31375 0.00000 379.28675 300.37653 DYNA EXTERN> -1848.94531 -3757.10068 0.00000 -2518.25146 0.00000 DYNA PRESS> 0.00000 -1533.23914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 794.00000 -3771.13241 2047.31295 -5818.44535 300.05963 AVER PROP> 21.42690 -3751.22744 2107.03822 19.90497 2201.10559 AVER INTERN> 676.77170 947.47016 0.00000 370.38757 300.71568 AVER EXTERN> -1843.72796 -3731.57576 0.00000 -2538.48674 0.00000 AVER PRESS> 0.00000 -1467.40372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 794.00000 1.20866 23.92580 24.62598 3.50663 FLUC PROP> 0.22502 0.56641 23.16282 1.20006 806.16801 FLUC INTERN> 17.98423 19.81143 0.00000 11.95853 12.14252 FLUC EXTERN> 21.03037 15.02996 0.00000 9.59954 0.00000 FLUC PRESS> 0.00000 537.44534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.09561591E-04 2.09561591E-04 E AT STEP 0 : -3751.3323 -3751.3323 CORR. COEFFICIENT : 0.10680472 0.10680472 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 397000 794.00000 -3769.73042 2045.89891 -5815.62933 299.85238 DYNA PROP> 21.68819 -3749.63040 2107.60721 20.10002 2299.85872 DYNA INTERN> 677.69110 951.31375 0.00000 379.28675 300.37653 DYNA EXTERN> -1848.94531 -3757.10068 0.00000 -2518.25146 0.00000 DYNA PRESS> 0.00000 -1533.23914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397000 UPDECI: Nonbond update at step 397020 UPDECI: Nonbond update at step 397040 UPDECI: Nonbond update at step 397060 UPDECI: Nonbond update at step 397080 DYNA> 397100 794.20000 -3770.82301 2059.35184 -5830.17485 301.82408 DYNA PROP> 21.39390 -3749.82032 2119.30306 21.00269 1609.47578 DYNA INTERN> 672.69464 944.67622 0.00000 390.72024 300.93164 DYNA EXTERN> -1895.34663 -3734.41381 0.00000 -2509.43715 0.00000 DYNA PRESS> 0.00000 -1072.98385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397100 UPDECI: Nonbond update at step 397120 UPDECI: Nonbond update at step 397140 UPDECI: Nonbond update at step 397160 UPDECI: Nonbond update at step 397180 DYNA> 397200 794.40000 -3771.03994 2082.92848 -5853.96842 305.27954 DYNA PROP> 21.44740 -3749.84164 2142.34528 21.19830 726.07177 DYNA INTERN> 674.69942 907.05536 0.00000 367.37653 277.11822 DYNA EXTERN> -1843.38392 -3735.58590 0.00000 -2501.24813 0.00000 DYNA PRESS> 0.00000 -484.04785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 397200 794.40000 -3771.03994 2082.92848 -5853.96842 305.27954 DYNA PROP> 21.44740 -3749.96422 2142.34528 21.07572 726.07177 DYNA INTERN> 674.69942 907.05536 0.00000 367.37653 277.11822 DYNA EXTERN> -1843.38392 -3735.58590 0.00000 -2501.24813 0.00000 DYNA PRESS> 0.00000 -484.04785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397200 UPDECI: Nonbond update at step 397220 UPDECI: Nonbond update at step 397240 UPDECI: Nonbond update at step 397260 UPDECI: Nonbond update at step 397280 DYNA> 397300 794.60000 -3768.23986 2007.68376 -5775.92362 294.25147 DYNA PROP> 21.72281 -3749.83727 2068.84288 18.40259 1162.47763 DYNA INTERN> 682.29618 984.04158 0.00000 351.11071 312.00024 DYNA EXTERN> -1871.89194 -3721.52254 0.00000 -2511.95784 0.00000 DYNA PRESS> 0.00000 -774.98509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397300 UPDECI: Nonbond update at step 397320 UPDECI: Nonbond update at step 397340 UPDECI: Nonbond update at step 397360 UPDECI: Nonbond update at step 397380 DYNA> 397400 794.80000 -3768.44400 2017.26577 -5785.70976 295.65584 DYNA PROP> 21.57128 -3749.40218 2077.87133 19.04182 3788.59891 DYNA INTERN> 692.64540 978.89948 0.00000 366.94519 282.59251 DYNA EXTERN> -1871.50090 -3718.80926 0.00000 -2516.48219 0.00000 DYNA PRESS> 0.00000 -2525.73261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 397400 794.80000 -3768.44400 2017.26577 -5785.70976 295.65584 DYNA PROP> 21.57128 -3754.97357 2077.87133 13.47043 3788.59891 DYNA INTERN> 692.64540 978.89948 0.00000 366.94519 282.59251 DYNA EXTERN> -1871.50090 -3718.80926 0.00000 -2516.48219 0.00000 DYNA PRESS> 0.00000 -2525.73261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397400 UPDECI: Nonbond update at step 397420 UPDECI: Nonbond update at step 397440 UPDECI: Nonbond update at step 397460 UPDECI: Nonbond update at step 397480 DYNA> 397500 795.00000 -3766.09161 1978.35390 -5744.44551 289.95281 DYNA PROP> 21.97675 -3749.93152 2041.73917 16.16008 2118.39042 DYNA INTERN> 687.70436 1004.60172 0.00000 349.22862 338.30463 DYNA EXTERN> -1892.56226 -3712.69868 0.00000 -2519.02390 0.00000 DYNA PRESS> 0.00000 -1412.26028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397500 UPDECI: Nonbond update at step 397520 UPDECI: Nonbond update at step 397540 UPDECI: Nonbond update at step 397560 UPDECI: Nonbond update at step 397580 DYNA> 397600 795.20000 -3770.14146 2040.21445 -5810.35591 299.01926 DYNA PROP> 21.10607 -3749.25983 2099.13176 20.88163 2783.40166 DYNA INTERN> 669.93317 978.86250 0.00000 337.75926 309.02536 DYNA EXTERN> -1870.69546 -3727.57661 0.00000 -2507.66413 0.00000 DYNA PRESS> 0.00000 -1855.60111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 397600 795.20000 -3770.14146 2040.21445 -5810.35591 299.01926 DYNA PROP> 21.10607 -3750.67908 2099.13176 19.46239 2783.40166 DYNA INTERN> 669.93317 978.86250 0.00000 337.75926 309.02536 DYNA EXTERN> -1870.69546 -3727.57661 0.00000 -2507.66413 0.00000 DYNA PRESS> 0.00000 -1855.60111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397600 UPDECI: Nonbond update at step 397620 UPDECI: Nonbond update at step 397640 UPDECI: Nonbond update at step 397660 UPDECI: Nonbond update at step 397680 DYNA> 397700 795.40000 -3767.93886 2020.49058 -5788.42944 296.12847 DYNA PROP> 21.71734 -3749.25865 2081.79818 18.68020 2647.97244 DYNA INTERN> 666.74697 985.83372 0.00000 367.71190 311.95572 DYNA EXTERN> -1875.57337 -3730.19779 0.00000 -2514.90660 0.00000 DYNA PRESS> 0.00000 -1765.31496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397700 UPDECI: Nonbond update at step 397720 UPDECI: Nonbond update at step 397740 UPDECI: Nonbond update at step 397760 UPDECI: Nonbond update at step 397780 DYNA> 397800 795.60000 -3767.75560 2031.15532 -5798.91092 297.69152 DYNA PROP> 21.44311 -3748.20282 2091.40021 19.55278 1408.90146 DYNA INTERN> 668.27532 968.01594 0.00000 360.35360 293.68930 DYNA EXTERN> -1849.84145 -3729.84345 0.00000 -2509.56017 0.00000 DYNA PRESS> 0.00000 -939.26764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 397800 795.60000 -3767.75560 2031.15532 -5798.91092 297.69152 DYNA PROP> 21.44311 -3755.86341 2091.40021 11.89219 1408.90146 DYNA INTERN> 668.27532 968.01594 0.00000 360.35360 293.68930 DYNA EXTERN> -1849.84145 -3729.84345 0.00000 -2509.56017 0.00000 DYNA PRESS> 0.00000 -939.26764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397800 UPDECI: Nonbond update at step 397820 UPDECI: Nonbond update at step 397840 UPDECI: Nonbond update at step 397860 UPDECI: Nonbond update at step 397880 DYNA> 397900 795.80000 -3767.44430 2059.63061 -5827.07491 301.86494 DYNA PROP> 21.49540 -3747.48475 2119.51454 19.95955 2767.73373 DYNA INTERN> 697.43034 951.78991 0.00000 352.20561 292.59890 DYNA EXTERN> -1868.77831 -3742.21259 0.00000 -2510.10877 0.00000 DYNA PRESS> 0.00000 -1845.15582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 397900 UPDECI: Nonbond update at step 397920 UPDECI: Nonbond update at step 397940 UPDECI: Nonbond update at step 397960 UPDECI: Nonbond update at step 397980 DYNA> 398000 796.00000 -3766.52775 2062.95849 -5829.48624 302.35268 DYNA PROP> 21.68958 -3748.61542 2124.25101 17.91233 782.59764 DYNA INTERN> 663.83014 956.05422 0.00000 360.82385 287.12008 DYNA EXTERN> -1862.84334 -3713.10403 0.00000 -2521.36715 0.00000 DYNA PRESS> 0.00000 -521.73176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 796.00000 -3769.11886 2049.59046 -5818.70933 300.39343 AVER PROP> 21.46366 -3749.12774 2109.55972 19.99112 2033.41090 AVER INTERN> 672.57204 957.07758 0.00000 363.59209 299.81301 AVER EXTERN> -1869.26968 -3730.86507 0.00000 -2511.62930 0.00000 AVER PRESS> 0.00000 -1355.60727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 796.00000 1.45805 24.17680 24.91617 3.54342 FLUC PROP> 0.23417 0.79184 23.45096 1.29461 849.60055 FLUC INTERN> 18.45094 22.22606 0.00000 14.47334 12.20088 FLUC EXTERN> 15.85564 18.14343 0.00000 5.66629 0.00000 FLUC PRESS> 0.00000 566.40036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.48147377E-03 2.48147377E-03 E AT STEP 0 : -3750.3697 -3750.3697 CORR. COEFFICIENT : 0.90465146 0.90465146 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 398000 796.00000 -3766.52775 2062.95849 -5829.48624 302.35268 DYNA PROP> 21.68958 -3739.66195 2124.25101 26.86580 782.59764 DYNA INTERN> 663.83014 956.05422 0.00000 360.82385 287.12008 DYNA EXTERN> -1862.84334 -3713.10403 0.00000 -2521.36715 0.00000 DYNA PRESS> 0.00000 -521.73176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398000 UPDECI: Nonbond update at step 398020 UPDECI: Nonbond update at step 398040 UPDECI: Nonbond update at step 398060 UPDECI: Nonbond update at step 398080 DYNA> 398100 796.20000 -3770.12495 2078.70142 -5848.82637 304.66001 DYNA PROP> 21.33106 -3749.30825 2137.64124 20.81670 2585.07725 DYNA INTERN> 680.96220 934.72473 0.00000 385.79181 305.22024 DYNA EXTERN> -1845.89962 -3796.52845 0.00000 -2513.09728 0.00000 DYNA PRESS> 0.00000 -1723.38483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398100 UPDECI: Nonbond update at step 398120 UPDECI: Nonbond update at step 398140 UPDECI: Nonbond update at step 398160 UPDECI: Nonbond update at step 398180 DYNA> 398200 796.40000 -3770.85820 2109.04223 -5879.90043 309.10684 DYNA PROP> 21.31751 -3750.08672 2167.66818 20.77148 2126.07436 DYNA INTERN> 653.12524 905.25159 0.00000 385.72986 305.15030 DYNA EXTERN> -1861.18664 -3745.74894 0.00000 -2522.22184 0.00000 DYNA PRESS> 0.00000 -1417.38290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 398200 796.40000 -3770.85820 2109.04223 -5879.90043 309.10684 DYNA PROP> 21.31751 -3750.20511 2167.66818 20.65309 2126.07436 DYNA INTERN> 653.12524 905.25159 0.00000 385.72986 305.15030 DYNA EXTERN> -1861.18664 -3745.74894 0.00000 -2522.22184 0.00000 DYNA PRESS> 0.00000 -1417.38290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398200 UPDECI: Nonbond update at step 398220 UPDECI: Nonbond update at step 398240 UPDECI: Nonbond update at step 398260 UPDECI: Nonbond update at step 398280 DYNA> 398300 796.60000 -3768.21335 2059.87521 -5828.08856 301.90079 DYNA PROP> 21.53919 -3748.98152 2120.15417 19.23183 1872.29267 DYNA INTERN> 684.91129 919.36408 0.00000 377.99102 286.34465 DYNA EXTERN> -1864.57369 -3713.27443 0.00000 -2518.85148 0.00000 DYNA PRESS> 0.00000 -1248.19511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398300 UPDECI: Nonbond update at step 398320 UPDECI: Nonbond update at step 398340 UPDECI: Nonbond update at step 398360 UPDECI: Nonbond update at step 398380 DYNA> 398400 796.80000 -3769.88602 2085.33475 -5855.22077 305.63221 DYNA PROP> 21.01870 -3748.65617 2143.41585 21.22985 2145.27950 DYNA INTERN> 654.42871 938.78168 0.00000 383.54970 283.34747 DYNA EXTERN> -1860.42524 -3719.52947 0.00000 -2535.37362 0.00000 DYNA PRESS> 0.00000 -1430.18633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 398400 796.80000 -3769.88602 2085.33475 -5855.22077 305.63221 DYNA PROP> 21.01870 -3745.31819 2143.41585 24.56782 2145.27950 DYNA INTERN> 654.42871 938.78168 0.00000 383.54970 283.34747 DYNA EXTERN> -1860.42524 -3719.52947 0.00000 -2535.37362 0.00000 DYNA PRESS> 0.00000 -1430.18633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398400 UPDECI: Nonbond update at step 398420 UPDECI: Nonbond update at step 398440 UPDECI: Nonbond update at step 398460 UPDECI: Nonbond update at step 398480 DYNA> 398500 797.00000 -3768.32293 2079.83366 -5848.15659 304.82595 DYNA PROP> 21.48857 -3748.43056 2139.71693 19.89237 2049.59566 DYNA INTERN> 672.60334 906.70904 0.00000 371.52754 325.22337 DYNA EXTERN> -1875.86316 -3721.48708 0.00000 -2526.86963 0.00000 DYNA PRESS> 0.00000 -1366.39710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398500 UPDECI: Nonbond update at step 398520 UPDECI: Nonbond update at step 398540 UPDECI: Nonbond update at step 398560 UPDECI: Nonbond update at step 398580 DYNA> 398600 797.20000 -3768.58213 2074.62927 -5843.21140 304.06318 DYNA PROP> 21.44972 -3747.83527 2134.62420 20.74686 2040.00927 DYNA INTERN> 666.97538 957.33460 0.00000 343.70450 302.61177 DYNA EXTERN> -1873.39887 -3734.17030 0.00000 -2506.26848 0.00000 DYNA PRESS> 0.00000 -1360.00618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 398600 797.20000 -3768.58213 2074.62927 -5843.21140 304.06318 DYNA PROP> 21.44972 -3743.72813 2134.62420 24.85400 2040.00927 DYNA INTERN> 666.97538 957.33460 0.00000 343.70450 302.61177 DYNA EXTERN> -1873.39887 -3734.17030 0.00000 -2506.26848 0.00000 DYNA PRESS> 0.00000 -1360.00618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398600 UPDECI: Nonbond update at step 398620 UPDECI: Nonbond update at step 398640 UPDECI: Nonbond update at step 398660 UPDECI: Nonbond update at step 398680 DYNA> 398700 797.40000 -3766.47827 2030.90786 -5797.38613 297.65526 DYNA PROP> 21.71791 -3747.68944 2092.21869 18.78883 2108.29869 DYNA INTERN> 672.00485 958.82654 0.00000 368.59459 308.56177 DYNA EXTERN> -1843.97411 -3765.34212 0.00000 -2496.05764 0.00000 DYNA PRESS> 0.00000 -1405.53246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398700 UPDECI: Nonbond update at step 398720 UPDECI: Nonbond update at step 398740 UPDECI: Nonbond update at step 398760 UPDECI: Nonbond update at step 398780 DYNA> 398800 797.60000 -3767.60277 2045.17881 -5812.78158 299.74685 DYNA PROP> 21.68174 -3747.64950 2105.26549 19.95327 1187.90978 DYNA INTERN> 677.94337 933.81974 0.00000 394.20041 301.70908 DYNA EXTERN> -1882.07314 -3730.56927 0.00000 -2507.81178 0.00000 DYNA PRESS> 0.00000 -791.93985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99185 OLD TEMPERATURE - 299.7468 NEW TEMPERATURE - 294.8795 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608941E-02 -1.12755507E-02 52.411363 VELOCITY : 8.45907189E-14 5.08822728E-14 3.15560337E-04 ANGULAR MOMENTUM : 0.27917713 -45.546788 -2.44276038E-08 KINETIC ENERGY : 1.41103851E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 398800 797.60000 -3800.81434 2011.96724 -5812.78158 294.87927 DYNA PROP> 21.68174 -3780.79190 2072.04560 20.02244 1183.80718 DYNA INTERN> 677.94337 933.81974 0.00000 394.20041 301.70908 DYNA EXTERN> -1882.07314 -3730.56927 0.00000 -2507.81178 0.00000 DYNA PRESS> 0.00000 -789.20479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398800 UPDECI: Nonbond update at step 398820 UPDECI: Nonbond update at step 398840 UPDECI: Nonbond update at step 398860 UPDECI: Nonbond update at step 398880 DYNA> 398900 797.80000 -3800.99041 1987.46140 -5788.45181 291.28763 DYNA PROP> 21.89510 -3782.42682 2048.89701 18.56359 3395.07732 DYNA INTERN> 710.59922 962.36546 0.00000 390.26016 291.60843 DYNA EXTERN> -1888.07979 -3734.97110 0.00000 -2520.23419 0.00000 DYNA PRESS> 0.00000 -2263.38488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 398900 UPDECI: Nonbond update at step 398920 UPDECI: Nonbond update at step 398940 UPDECI: Nonbond update at step 398960 UPDECI: Nonbond update at step 398980 DYNA> 399000 798.00000 -3802.28023 2093.55320 -5895.83343 306.83672 DYNA PROP> 21.44067 -3781.96384 2152.77492 20.31639 2080.12617 DYNA INTERN> 654.63977 933.70958 0.00000 355.29097 287.91825 DYNA EXTERN> -1866.30915 -3746.12368 0.00000 -2514.95917 0.00000 DYNA PRESS> 0.00000 -1386.75078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 798.00000 -3775.24724 2054.40469 -5829.65194 301.09902 AVER PROP> 21.46845 -3755.32299 2114.17766 19.92426 2101.37270 AVER INTERN> 672.87657 945.68988 0.00000 372.67802 303.27439 AVER EXTERN> -1867.58860 -3740.35648 0.00000 -2516.22571 0.00000 AVER PRESS> 0.00000 -1400.91513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 798.00000 13.36615 26.97182 27.75167 3.95306 FLUC PROP> 0.24829 13.30514 26.36578 1.27493 806.91479 FLUC INTERN> 18.17652 20.17036 0.00000 12.62238 13.12070 FLUC EXTERN> 18.34550 22.32157 0.00000 9.82617 0.00000 FLUC PRESS> 0.00000 537.94320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.05132337E-02 -3.05132337E-02 E AT STEP 0 : -3740.0511 -3740.0511 CORR. COEFFICIENT : -0.66203046 -0.66203046 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 399000 798.00000 -3802.28023 2093.55320 -5895.83343 306.83672 DYNA PROP> 21.44067 -3780.89214 2152.77492 21.38809 2080.12617 DYNA INTERN> 654.63977 933.70958 0.00000 355.29097 287.91825 DYNA EXTERN> -1866.30915 -3746.12368 0.00000 -2514.95917 0.00000 DYNA PRESS> 0.00000 -1386.75078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399000 UPDECI: Nonbond update at step 399020 UPDECI: Nonbond update at step 399040 UPDECI: Nonbond update at step 399060 UPDECI: Nonbond update at step 399080 DYNA> 399100 798.20000 -3802.00034 2093.71776 -5895.71810 306.86084 DYNA PROP> 21.50581 -3781.87391 2153.01176 20.12642 1926.55642 DYNA INTERN> 689.12845 906.77654 0.00000 370.75424 294.26896 DYNA EXTERN> -1860.03305 -3781.31211 0.00000 -2515.30113 0.00000 DYNA PRESS> 0.00000 -1284.37094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399100 UPDECI: Nonbond update at step 399120 UPDECI: Nonbond update at step 399140 UPDECI: Nonbond update at step 399160 UPDECI: Nonbond update at step 399180 DYNA> 399200 798.40000 -3801.76903 2069.58715 -5871.35618 303.32420 DYNA PROP> 21.31089 -3781.30192 2128.26140 20.46711 1693.39239 DYNA INTERN> 657.75970 927.81587 0.00000 390.79765 299.85102 DYNA EXTERN> -1864.86565 -3782.43834 0.00000 -2500.27642 0.00000 DYNA PRESS> 0.00000 -1128.92826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 399200 798.40000 -3801.76903 2069.58715 -5871.35618 303.32420 DYNA PROP> 21.31089 -3778.57525 2128.26140 23.19378 1693.39239 DYNA INTERN> 657.75970 927.81587 0.00000 390.79765 299.85102 DYNA EXTERN> -1864.86565 -3782.43834 0.00000 -2500.27642 0.00000 DYNA PRESS> 0.00000 -1128.92826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399200 UPDECI: Nonbond update at step 399220 UPDECI: Nonbond update at step 399240 UPDECI: Nonbond update at step 399260 UPDECI: Nonbond update at step 399280 DYNA> 399300 798.60000 -3801.66318 2071.90283 -5873.56601 303.66359 DYNA PROP> 21.09813 -3780.34768 2129.91763 21.31550 634.60078 DYNA INTERN> 640.55039 957.01559 0.00000 358.87107 295.78368 DYNA EXTERN> -1880.73025 -3745.69857 0.00000 -2499.35793 0.00000 DYNA PRESS> 0.00000 -423.06719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399300 UPDECI: Nonbond update at step 399320 UPDECI: Nonbond update at step 399340 UPDECI: Nonbond update at step 399360 UPDECI: Nonbond update at step 399380 DYNA> 399400 798.80000 -3802.09039 2046.40454 -5848.49493 299.92649 DYNA PROP> 21.34606 -3781.53959 2105.11911 20.55081 934.07583 DYNA INTERN> 676.15869 930.28394 0.00000 361.85866 303.81333 DYNA EXTERN> -1844.54206 -3755.73725 0.00000 -2520.33024 0.00000 DYNA PRESS> 0.00000 -622.71722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 399400 798.80000 -3802.09039 2046.40454 -5848.49493 299.92649 DYNA PROP> 21.34606 -3784.33650 2105.11911 17.75389 934.07583 DYNA INTERN> 676.15869 930.28394 0.00000 361.85866 303.81333 DYNA EXTERN> -1844.54206 -3755.73725 0.00000 -2520.33024 0.00000 DYNA PRESS> 0.00000 -622.71722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399400 UPDECI: Nonbond update at step 399420 UPDECI: Nonbond update at step 399440 UPDECI: Nonbond update at step 399460 UPDECI: Nonbond update at step 399480 DYNA> 399500 799.00000 -3802.79998 2076.54127 -5879.34126 304.34341 DYNA PROP> 21.53448 -3782.07279 2134.90340 20.72719 1182.30405 DYNA INTERN> 685.97561 883.94050 0.00000 362.88276 291.88620 DYNA EXTERN> -1847.78741 -3735.20673 0.00000 -2521.03220 0.00000 DYNA PRESS> 0.00000 -788.20270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399500 UPDECI: Nonbond update at step 399520 UPDECI: Nonbond update at step 399540 UPDECI: Nonbond update at step 399560 UPDECI: Nonbond update at step 399580 DYNA> 399600 799.20000 -3801.38359 2050.53398 -5851.91757 300.53171 DYNA PROP> 21.57832 -3782.11534 2110.57344 19.26825 2470.35645 DYNA INTERN> 672.88752 939.38378 0.00000 370.61194 295.95495 DYNA EXTERN> -1879.50597 -3733.98828 0.00000 -2517.26152 0.00000 DYNA PRESS> 0.00000 -1646.90430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 399600 799.20000 -3801.38359 2050.53398 -5851.91757 300.53171 DYNA PROP> 21.57832 -3778.35234 2110.57344 23.03125 2470.35645 DYNA INTERN> 672.88752 939.38378 0.00000 370.61194 295.95495 DYNA EXTERN> -1879.50597 -3733.98828 0.00000 -2517.26152 0.00000 DYNA PRESS> 0.00000 -1646.90430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399600 UPDECI: Nonbond update at step 399620 UPDECI: Nonbond update at step 399640 UPDECI: Nonbond update at step 399660 UPDECI: Nonbond update at step 399680 DYNA> 399700 799.40000 -3801.60632 1972.74498 -5774.35130 289.13075 DYNA PROP> 21.78787 -3782.82122 2033.15627 18.78510 3425.62418 DYNA INTERN> 691.74184 984.93870 0.00000 380.43359 307.22989 DYNA EXTERN> -1853.84851 -3758.65086 0.00000 -2526.19594 0.00000 DYNA PRESS> 0.00000 -2283.74945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399700 UPDECI: Nonbond update at step 399720 UPDECI: Nonbond update at step 399740 UPDECI: Nonbond update at step 399760 UPDECI: Nonbond update at step 399780 DYNA> 399800 799.60000 -3802.11816 2006.52650 -5808.64465 294.08186 DYNA PROP> 21.59693 -3783.44386 2067.08217 18.67430 1354.94328 DYNA INTERN> 671.46131 964.37912 0.00000 382.84053 287.79872 DYNA EXTERN> -1855.39665 -3711.47668 0.00000 -2548.25100 0.00000 DYNA PRESS> 0.00000 -903.29552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 399800 799.60000 -3802.11816 2006.52650 -5808.64465 294.08186 DYNA PROP> 21.59693 -3782.81604 2067.08217 19.30212 1354.94328 DYNA INTERN> 671.46131 964.37912 0.00000 382.84053 287.79872 DYNA EXTERN> -1855.39665 -3711.47668 0.00000 -2548.25100 0.00000 DYNA PRESS> 0.00000 -903.29552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399800 UPDECI: Nonbond update at step 399820 UPDECI: Nonbond update at step 399840 UPDECI: Nonbond update at step 399860 UPDECI: Nonbond update at step 399880 DYNA> 399900 799.80000 -3804.57193 2054.92682 -5859.49875 301.17554 DYNA PROP> 20.97730 -3782.77469 2112.49506 21.79724 3015.09718 DYNA INTERN> 647.51875 900.30019 0.00000 377.57502 304.70769 DYNA EXTERN> -1829.06067 -3714.09392 0.00000 -2546.44581 0.00000 DYNA PRESS> 0.00000 -2010.06479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 399900 UPDECI: Nonbond update at step 399920 UPDECI: Nonbond update at step 399940 UPDECI: Nonbond update at step 399960 UPDECI: Nonbond update at step 399980 DYNA> 400000 800.00000 -3801.17523 2035.44326 -5836.61850 298.31998 DYNA PROP> 21.66480 -3782.70265 2095.16583 18.47259 2702.10211 DYNA INTERN> 678.27506 877.53262 0.00000 381.56120 313.81018 DYNA EXTERN> -1821.98030 -3731.16884 0.00000 -2534.64842 0.00000 DYNA PRESS> 0.00000 -1801.40141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 800.00000 -3801.82967 2038.29210 -5840.12176 298.73751 AVER PROP> 21.46312 -3782.03366 2097.68518 19.79601 2173.35542 AVER INTERN> 674.49493 939.36463 0.00000 371.75468 297.77053 AVER EXTERN> -1858.14319 -3742.07834 0.00000 -2523.28500 0.00000 AVER PRESS> 0.00000 -1448.90361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 800.00000 1.33347 25.74961 26.24341 3.77393 FLUC PROP> 0.22739 0.74734 25.11445 1.22601 761.40193 FLUC INTERN> 18.64373 21.56824 0.00000 13.55904 12.40131 FLUC EXTERN> 20.02654 24.96150 0.00000 15.02507 0.00000 FLUC PRESS> 0.00000 507.60128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.70523857E-03 -1.70523857E-03 E AT STEP 0 : -3781.1802 -3781.1802 CORR. COEFFICIENT : -0.65867882 -0.65867882 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 400000 800.00000 -3801.17523 2035.44326 -5836.61850 298.31998 DYNA PROP> 21.66480 -3783.07508 2095.16583 18.10016 2702.10211 DYNA INTERN> 678.27506 877.53262 0.00000 381.56120 313.81018 DYNA EXTERN> -1821.98030 -3731.16884 0.00000 -2534.64842 0.00000 DYNA PRESS> 0.00000 -1801.40141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400000 UPDECI: Nonbond update at step 400020 UPDECI: Nonbond update at step 400040 UPDECI: Nonbond update at step 400060 UPDECI: Nonbond update at step 400080 DYNA> 400100 800.20000 -3802.38358 1997.22694 -5799.61052 292.71889 DYNA PROP> 21.35207 -3783.81113 2056.71467 18.57245 2453.73633 DYNA INTERN> 677.87053 955.88081 0.00000 372.48482 295.32735 DYNA EXTERN> -1825.14449 -3730.04955 0.00000 -2545.97998 0.00000 DYNA PRESS> 0.00000 -1635.82422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400100 UPDECI: Nonbond update at step 400120 UPDECI: Nonbond update at step 400140 UPDECI: Nonbond update at step 400160 UPDECI: Nonbond update at step 400180 DYNA> 400200 800.40000 -3803.20746 2017.20961 -5820.41707 295.64760 DYNA PROP> 21.36100 -3783.27767 2075.55066 19.92979 2233.43072 DYNA INTERN> 660.91589 918.78023 0.00000 381.08994 314.47925 DYNA EXTERN> -1813.43737 -3738.20472 0.00000 -2544.04030 0.00000 DYNA PRESS> 0.00000 -1488.95382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 400200 800.40000 -3803.20746 2017.20961 -5820.41707 295.64760 DYNA PROP> 21.36100 -3776.57498 2075.55066 26.63248 2233.43072 DYNA INTERN> 660.91589 918.78023 0.00000 381.08994 314.47925 DYNA EXTERN> -1813.43737 -3738.20472 0.00000 -2544.04030 0.00000 DYNA PRESS> 0.00000 -1488.95382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400200 UPDECI: Nonbond update at step 400220 UPDECI: Nonbond update at step 400240 UPDECI: Nonbond update at step 400260 UPDECI: Nonbond update at step 400280 DYNA> 400300 800.60000 -3801.37352 2023.79237 -5825.16588 296.61239 DYNA PROP> 21.14110 -3781.73500 2082.23965 19.63851 3122.13967 DYNA INTERN> 658.19243 936.59308 0.00000 373.93304 342.54611 DYNA EXTERN> -1871.73125 -3726.34902 0.00000 -2538.35028 0.00000 DYNA PRESS> 0.00000 -2081.42645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400300 UPDECI: Nonbond update at step 400320 UPDECI: Nonbond update at step 400340 UPDECI: Nonbond update at step 400360 UPDECI: Nonbond update at step 400380 DYNA> 400400 800.80000 -3800.10386 2016.34355 -5816.44741 295.52067 DYNA PROP> 21.16985 -3780.34279 2074.25071 19.76107 1628.79415 DYNA INTERN> 670.87562 937.58471 0.00000 403.82671 281.04730 DYNA EXTERN> -1856.25475 -3745.84113 0.00000 -2507.68588 0.00000 DYNA PRESS> 0.00000 -1085.86276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 400400 800.80000 -3800.10386 2016.34355 -5816.44741 295.52067 DYNA PROP> 21.16985 -3780.00898 2074.25071 20.09487 1628.79415 DYNA INTERN> 670.87562 937.58471 0.00000 403.82671 281.04730 DYNA EXTERN> -1856.25475 -3745.84113 0.00000 -2507.68588 0.00000 DYNA PRESS> 0.00000 -1085.86276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400400 UPDECI: Nonbond update at step 400420 UPDECI: Nonbond update at step 400440 UPDECI: Nonbond update at step 400460 UPDECI: Nonbond update at step 400480 DYNA> 400500 801.00000 -3800.87284 2037.01836 -5837.89120 298.55083 DYNA PROP> 21.06009 -3781.24574 2094.77779 19.62710 3033.79492 DYNA INTERN> 677.66944 921.29128 0.00000 396.54123 302.20633 DYNA EXTERN> -1875.07290 -3726.16420 0.00000 -2534.36238 0.00000 DYNA PRESS> 0.00000 -2022.52995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400500 UPDECI: Nonbond update at step 400520 UPDECI: Nonbond update at step 400540 UPDECI: Nonbond update at step 400560 UPDECI: Nonbond update at step 400580 DYNA> 400600 801.20000 -3800.28979 2033.50035 -5833.79014 298.03522 DYNA PROP> 21.28314 -3781.23737 2091.62155 19.05243 1069.81926 DYNA INTERN> 648.96235 928.52728 0.00000 383.17098 320.42930 DYNA EXTERN> -1844.26470 -3754.69530 0.00000 -2515.92006 0.00000 DYNA PRESS> 0.00000 -713.21284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 400600 801.20000 -3800.28979 2033.50035 -5833.79014 298.03522 DYNA PROP> 21.28314 -3771.17293 2091.62155 29.11686 1069.81926 DYNA INTERN> 648.96235 928.52728 0.00000 383.17098 320.42930 DYNA EXTERN> -1844.26470 -3754.69530 0.00000 -2515.92006 0.00000 DYNA PRESS> 0.00000 -713.21284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400600 UPDECI: Nonbond update at step 400620 UPDECI: Nonbond update at step 400640 UPDECI: Nonbond update at step 400660 UPDECI: Nonbond update at step 400680 DYNA> 400700 801.40000 -3799.71755 2044.27974 -5843.99729 299.61508 DYNA PROP> 21.23579 -3781.02651 2102.41723 18.69104 1758.16895 DYNA INTERN> 691.47385 919.28324 0.00000 396.09618 306.29794 DYNA EXTERN> -1896.65893 -3742.32580 0.00000 -2518.16376 0.00000 DYNA PRESS> 0.00000 -1172.11264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400700 UPDECI: Nonbond update at step 400720 UPDECI: Nonbond update at step 400740 UPDECI: Nonbond update at step 400760 UPDECI: Nonbond update at step 400780 DYNA> 400800 801.60000 -3798.24889 2028.50420 -5826.75309 297.30297 DYNA PROP> 21.40698 -3780.90535 2087.98949 17.34354 2908.02039 DYNA INTERN> 657.83408 939.34186 0.00000 379.88003 318.75800 DYNA EXTERN> -1876.79784 -3723.08926 0.00000 -2522.67997 0.00000 DYNA PRESS> 0.00000 -1938.68026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 400800 801.60000 -3798.24889 2028.50420 -5826.75309 297.30297 DYNA PROP> 21.40698 -3778.58188 2087.98949 19.66701 2908.02039 DYNA INTERN> 657.83408 939.34186 0.00000 379.88003 318.75800 DYNA EXTERN> -1876.79784 -3723.08926 0.00000 -2522.67997 0.00000 DYNA PRESS> 0.00000 -1938.68026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400800 UPDECI: Nonbond update at step 400820 UPDECI: Nonbond update at step 400840 UPDECI: Nonbond update at step 400860 UPDECI: Nonbond update at step 400880 DYNA> 400900 801.80000 -3799.33064 2040.25769 -5839.58833 299.02559 DYNA PROP> 21.13893 -3781.04950 2098.89879 18.28114 1914.36713 DYNA INTERN> 644.98087 948.66616 0.00000 382.04991 328.13882 DYNA EXTERN> -1879.15625 -3739.20068 0.00000 -2525.06715 0.00000 DYNA PRESS> 0.00000 -1276.24475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400900 UPDECI: Nonbond update at step 400920 UPDECI: Nonbond update at step 400940 UPDECI: Nonbond update at step 400960 UPDECI: Nonbond update at step 400980 DYNA> 401000 802.00000 -3801.58866 2069.62096 -5871.20961 303.32915 DYNA PROP> 20.91042 -3781.39632 2127.05664 20.19233 1746.14532 DYNA INTERN> 625.71633 947.11494 0.00000 386.26294 294.66780 DYNA EXTERN> -1874.90590 -3712.18654 0.00000 -2537.87919 0.00000 DYNA PRESS> 0.00000 -1164.09688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 802.00000 -3800.97058 2034.33682 -5835.30740 298.15781 AVER PROP> 21.19572 -3781.60074 2092.44290 19.36984 2010.53418 AVER INTERN> 659.26467 938.63194 0.00000 383.79942 302.29256 AVER EXTERN> -1856.84393 -3734.62265 0.00000 -2527.82941 0.00000 AVER PRESS> 0.00000 -1340.35612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 802.00000 1.61634 24.24928 24.76139 3.55404 FLUC PROP> 0.22377 1.12053 23.59070 1.14788 659.01141 FLUC INTERN> 18.01964 20.34683 0.00000 12.58591 12.70205 FLUC EXTERN> 20.07825 15.57961 0.00000 12.28353 0.00000 FLUC PRESS> 0.00000 439.34094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.82123531E-03 2.82123531E-03 E AT STEP 0 : -3783.0128 -3783.0128 CORR. COEFFICIENT : 0.72681558 0.72681558 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 401000 802.00000 -3801.58866 2069.62096 -5871.20961 303.32915 DYNA PROP> 20.91042 -3783.51414 2127.05664 18.07451 1746.14532 DYNA INTERN> 625.71633 947.11494 0.00000 386.26294 294.66780 DYNA EXTERN> -1874.90590 -3712.18654 0.00000 -2537.87919 0.00000 DYNA PRESS> 0.00000 -1164.09688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401000 UPDECI: Nonbond update at step 401020 UPDECI: Nonbond update at step 401040 UPDECI: Nonbond update at step 401060 UPDECI: Nonbond update at step 401080 DYNA> 401100 802.20000 -3798.98803 1986.73037 -5785.71840 291.18049 DYNA PROP> 21.62699 -3781.93507 2047.61068 17.05295 632.46939 DYNA INTERN> 689.48505 956.64370 0.00000 381.77364 293.29729 DYNA EXTERN> -1847.56651 -3722.37090 0.00000 -2536.98067 0.00000 DYNA PRESS> 0.00000 -421.64626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401100 UPDECI: Nonbond update at step 401120 UPDECI: Nonbond update at step 401140 UPDECI: Nonbond update at step 401160 UPDECI: Nonbond update at step 401180 DYNA> 401200 802.40000 -3802.56337 2020.87176 -5823.43514 296.18434 DYNA PROP> 21.14463 -3781.99660 2078.87828 20.56677 2559.11040 DYNA INTERN> 679.73128 931.57139 0.00000 386.65977 316.62470 DYNA EXTERN> -1885.31401 -3709.13587 0.00000 -2543.57238 0.00000 DYNA PRESS> 0.00000 -1706.07360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 401200 802.40000 -3802.56337 2020.87176 -5823.43514 296.18434 DYNA PROP> 21.14463 -3780.28304 2078.87828 22.28033 2559.11040 DYNA INTERN> 679.73128 931.57139 0.00000 386.65977 316.62470 DYNA EXTERN> -1885.31401 -3709.13587 0.00000 -2543.57238 0.00000 DYNA PRESS> 0.00000 -1706.07360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401200 UPDECI: Nonbond update at step 401220 UPDECI: Nonbond update at step 401240 UPDECI: Nonbond update at step 401260 UPDECI: Nonbond update at step 401280 DYNA> 401300 802.60000 -3800.41663 2016.79519 -5817.21182 295.58687 DYNA PROP> 21.67360 -3782.14830 2077.25082 18.26833 2522.39673 DYNA INTERN> 661.93077 932.12025 0.00000 384.84344 306.77899 DYNA EXTERN> -1855.37733 -3708.18370 0.00000 -2539.32424 0.00000 DYNA PRESS> 0.00000 -1681.59782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401300 UPDECI: Nonbond update at step 401320 UPDECI: Nonbond update at step 401340 UPDECI: Nonbond update at step 401360 UPDECI: Nonbond update at step 401380 DYNA> 401400 802.80000 -3801.08482 2017.14003 -5818.22486 295.63741 DYNA PROP> 21.11468 -3781.06943 2075.48424 20.01539 2491.45662 DYNA INTERN> 633.68001 987.59179 0.00000 387.47010 311.27477 DYNA EXTERN> -1862.17371 -3741.74398 0.00000 -2534.32384 0.00000 DYNA PRESS> 0.00000 -1660.97108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 401400 802.80000 -3801.08482 2017.14003 -5818.22486 295.63741 DYNA PROP> 21.11468 -3778.89015 2075.48424 22.19467 2491.45662 DYNA INTERN> 633.68001 987.59179 0.00000 387.47010 311.27477 DYNA EXTERN> -1862.17371 -3741.74398 0.00000 -2534.32384 0.00000 DYNA PRESS> 0.00000 -1660.97108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401400 UPDECI: Nonbond update at step 401420 UPDECI: Nonbond update at step 401440 UPDECI: Nonbond update at step 401460 UPDECI: Nonbond update at step 401480 DYNA> 401500 803.00000 -3797.42987 2019.38596 -5816.81583 295.96658 DYNA PROP> 21.61998 -3779.13293 2079.06434 18.29694 798.91549 DYNA INTERN> 672.30853 918.41412 0.00000 357.34960 306.53622 DYNA EXTERN> -1842.10913 -3724.99737 0.00000 -2504.31781 0.00000 DYNA PRESS> 0.00000 -532.61033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401500 UPDECI: Nonbond update at step 401520 UPDECI: Nonbond update at step 401540 UPDECI: Nonbond update at step 401560 UPDECI: Nonbond update at step 401580 DYNA> 401600 803.20000 -3799.43953 2047.57727 -5847.01680 300.09837 DYNA PROP> 21.18541 -3779.44589 2106.18101 19.99364 1712.82921 DYNA INTERN> 645.74538 959.34352 0.00000 359.59404 297.79951 DYNA EXTERN> -1868.92653 -3738.01180 0.00000 -2502.56091 0.00000 DYNA PRESS> 0.00000 -1141.88614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 401600 803.20000 -3799.43953 2047.57727 -5847.01680 300.09837 DYNA PROP> 21.18541 -3785.92458 2106.18101 13.51496 1712.82921 DYNA INTERN> 645.74538 959.34352 0.00000 359.59404 297.79951 DYNA EXTERN> -1868.92653 -3738.01180 0.00000 -2502.56091 0.00000 DYNA PRESS> 0.00000 -1141.88614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401600 UPDECI: Nonbond update at step 401620 UPDECI: Nonbond update at step 401640 UPDECI: Nonbond update at step 401660 UPDECI: Nonbond update at step 401680 DYNA> 401700 803.40000 -3799.39882 2007.94026 -5807.33908 294.28906 DYNA PROP> 21.32526 -3779.86808 2066.65558 19.53074 1688.77067 DYNA INTERN> 654.09818 942.20427 0.00000 374.87868 301.75082 DYNA EXTERN> -1859.32603 -3698.57721 0.00000 -2522.36779 0.00000 DYNA PRESS> 0.00000 -1125.84711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401700 UPDECI: Nonbond update at step 401720 UPDECI: Nonbond update at step 401740 UPDECI: Nonbond update at step 401760 UPDECI: Nonbond update at step 401780 DYNA> 401800 803.60000 -3799.57103 2051.96587 -5851.53690 300.74157 DYNA PROP> 21.14888 -3778.80368 2109.46803 20.76735 2119.62987 DYNA INTERN> 662.22451 956.47441 0.00000 367.82828 303.54270 DYNA EXTERN> -1861.40920 -3773.84812 0.00000 -2506.34948 0.00000 DYNA PRESS> 0.00000 -1413.08658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 401800 803.60000 -3799.57103 2051.96587 -5851.53690 300.74157 DYNA PROP> 21.14888 -3779.20745 2109.46803 20.36358 2119.62987 DYNA INTERN> 662.22451 956.47441 0.00000 367.82828 303.54270 DYNA EXTERN> -1861.40920 -3773.84812 0.00000 -2506.34948 0.00000 DYNA PRESS> 0.00000 -1413.08658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401800 UPDECI: Nonbond update at step 401820 UPDECI: Nonbond update at step 401840 UPDECI: Nonbond update at step 401860 UPDECI: Nonbond update at step 401880 DYNA> 401900 803.80000 -3795.75317 1950.96359 -5746.71676 285.93841 DYNA PROP> 21.89670 -3778.95598 2012.27051 16.79719 1898.72764 DYNA INTERN> 714.15286 949.88853 0.00000 375.86942 311.37868 DYNA EXTERN> -1848.39059 -3743.29456 0.00000 -2506.32109 0.00000 DYNA PRESS> 0.00000 -1265.81843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 401900 UPDECI: Nonbond update at step 401920 UPDECI: Nonbond update at step 401940 UPDECI: Nonbond update at step 401960 UPDECI: Nonbond update at step 401980 DYNA> 402000 804.00000 -3798.60397 2080.69930 -5879.30328 304.95282 DYNA PROP> 21.20646 -3777.98585 2138.81116 20.61813 2842.06258 DYNA INTERN> 664.41597 951.63687 0.00000 372.82058 294.21128 DYNA EXTERN> -1900.22864 -3747.61957 0.00000 -2514.53977 0.00000 DYNA PRESS> 0.00000 -1894.70839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 804.00000 -3799.76647 2030.32344 -5830.08991 297.56960 AVER PROP> 21.30323 -3780.19507 2089.03941 19.57140 2118.05394 AVER INTERN> 663.32761 941.14808 0.00000 379.10309 304.24891 AVER EXTERN> -1865.94971 -3727.88699 0.00000 -2524.08091 0.00000 AVER PRESS> 0.00000 -1412.03596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 804.00000 1.73431 24.36084 25.02331 3.57039 FLUC PROP> 0.22530 1.29914 23.64153 1.26356 753.87600 FLUC INTERN> 18.67767 20.30092 0.00000 13.51504 12.45826 FLUC EXTERN> 17.28641 22.04593 0.00000 15.33959 0.00000 FLUC PRESS> 0.00000 502.58400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.08834785E-03 4.08834785E-03 E AT STEP 0 : -3782.2413 -3782.2413 CORR. COEFFICIENT : 0.90844896 0.90844896 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 402000 804.00000 -3798.60397 2080.69930 -5879.30328 304.95282 DYNA PROP> 21.20646 -3778.41871 2138.81116 20.18526 2842.06258 DYNA INTERN> 664.41597 951.63687 0.00000 372.82058 294.21128 DYNA EXTERN> -1900.22864 -3747.61957 0.00000 -2514.53977 0.00000 DYNA PRESS> 0.00000 -1894.70839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402000 UPDECI: Nonbond update at step 402020 UPDECI: Nonbond update at step 402040 UPDECI: Nonbond update at step 402060 UPDECI: Nonbond update at step 402080 DYNA> 402100 804.20000 -3798.30626 2050.79234 -5849.09860 300.56958 DYNA PROP> 21.28931 -3779.00096 2110.19263 19.30529 3409.95968 DYNA INTERN> 664.36910 977.11134 0.00000 374.36434 298.91755 DYNA EXTERN> -1916.74994 -3726.37093 0.00000 -2520.74006 0.00000 DYNA PRESS> 0.00000 -2273.30645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402100 UPDECI: Nonbond update at step 402120 UPDECI: Nonbond update at step 402140 UPDECI: Nonbond update at step 402160 UPDECI: Nonbond update at step 402180 DYNA> 402200 804.40000 -3799.02170 2038.14803 -5837.16973 298.71640 DYNA PROP> 21.05808 -3778.00548 2095.82831 21.01622 2488.32671 DYNA INTERN> 648.29580 979.32855 0.00000 379.19110 294.16384 DYNA EXTERN> -1866.97168 -3754.11968 0.00000 -2517.05765 0.00000 DYNA PRESS> 0.00000 -1658.88447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 402200 804.40000 -3799.02170 2038.14803 -5837.16973 298.71640 DYNA PROP> 21.05808 -3780.40341 2095.82831 18.61829 2488.32671 DYNA INTERN> 648.29580 979.32855 0.00000 379.19110 294.16384 DYNA EXTERN> -1866.97168 -3754.11968 0.00000 -2517.05765 0.00000 DYNA PRESS> 0.00000 -1658.88447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402200 UPDECI: Nonbond update at step 402220 UPDECI: Nonbond update at step 402240 UPDECI: Nonbond update at step 402260 UPDECI: Nonbond update at step 402280 DYNA> 402300 804.60000 -3798.18833 2002.47819 -5800.66653 293.48853 DYNA PROP> 21.12594 -3778.19781 2061.09366 19.99052 1712.69967 DYNA INTERN> 679.19173 944.60324 0.00000 370.80473 296.89590 DYNA EXTERN> -1848.94407 -3723.52372 0.00000 -2519.69435 0.00000 DYNA PRESS> 0.00000 -1141.79978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402300 UPDECI: Nonbond update at step 402320 UPDECI: Nonbond update at step 402340 UPDECI: Nonbond update at step 402360 UPDECI: Nonbond update at step 402380 DYNA> 402400 804.80000 -3800.18482 2044.38123 -5844.56605 299.62995 DYNA PROP> 21.17020 -3778.97239 2102.05837 21.21243 2306.19152 DYNA INTERN> 682.83733 924.87213 0.00000 388.38668 288.60441 DYNA EXTERN> -1874.67859 -3728.48363 0.00000 -2526.10437 0.00000 DYNA PRESS> 0.00000 -1537.46102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 402400 804.80000 -3800.18482 2044.38123 -5844.56605 299.62995 DYNA PROP> 21.17020 -3778.35617 2102.05837 21.82865 2306.19152 DYNA INTERN> 682.83733 924.87213 0.00000 388.38668 288.60441 DYNA EXTERN> -1874.67859 -3728.48363 0.00000 -2526.10437 0.00000 DYNA PRESS> 0.00000 -1537.46102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402400 UPDECI: Nonbond update at step 402420 UPDECI: Nonbond update at step 402440 UPDECI: Nonbond update at step 402460 UPDECI: Nonbond update at step 402480 DYNA> 402500 805.00000 -3798.47664 2061.37336 -5859.85000 302.12036 DYNA PROP> 21.19139 -3778.72945 2119.71832 19.74719 2686.03973 DYNA INTERN> 678.40161 940.36179 0.00000 354.44885 317.43641 DYNA EXTERN> -1857.24211 -3777.55326 0.00000 -2515.70328 0.00000 DYNA PRESS> 0.00000 -1790.69316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402500 UPDECI: Nonbond update at step 402520 UPDECI: Nonbond update at step 402540 UPDECI: Nonbond update at step 402560 UPDECI: Nonbond update at step 402580 DYNA> 402600 805.20000 -3796.25822 2024.82348 -5821.08170 296.76351 DYNA PROP> 21.66260 -3779.00687 2085.84540 17.25135 3356.96513 DYNA INTERN> 704.54585 958.01824 0.00000 357.57378 306.45554 DYNA EXTERN> -1906.34203 -3726.21541 0.00000 -2515.11766 0.00000 DYNA PRESS> 0.00000 -2237.97675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 402600 805.20000 -3796.25822 2024.82348 -5821.08170 296.76351 DYNA PROP> 21.66260 -3771.94279 2085.84540 24.31542 3356.96513 DYNA INTERN> 704.54585 958.01824 0.00000 357.57378 306.45554 DYNA EXTERN> -1906.34203 -3726.21541 0.00000 -2515.11766 0.00000 DYNA PRESS> 0.00000 -2237.97675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402600 UPDECI: Nonbond update at step 402620 UPDECI: Nonbond update at step 402640 UPDECI: Nonbond update at step 402660 UPDECI: Nonbond update at step 402680 DYNA> 402700 805.40000 -3798.74219 2065.29516 -5864.03735 302.69515 DYNA PROP> 21.40840 -3778.04195 2123.47690 20.70024 2709.67949 DYNA INTERN> 676.50506 935.39780 0.00000 371.83845 301.31219 DYNA EXTERN> -1877.04014 -3763.39329 0.00000 -2508.65742 0.00000 DYNA PRESS> 0.00000 -1806.45299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402700 UPDECI: Nonbond update at step 402720 UPDECI: Nonbond update at step 402740 UPDECI: Nonbond update at step 402760 UPDECI: Nonbond update at step 402780 DYNA> 402800 805.60000 -3798.26826 2078.26364 -5876.53190 304.59585 DYNA PROP> 21.10950 -3777.62963 2136.46447 20.63863 2405.24397 DYNA INTERN> 657.77432 944.11411 0.00000 372.87384 294.97285 DYNA EXTERN> -1910.74037 -3723.99694 0.00000 -2511.52971 0.00000 DYNA PRESS> 0.00000 -1603.49598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 402800 805.60000 -3798.26826 2078.26364 -5876.53190 304.59585 DYNA PROP> 21.10950 -3772.01944 2136.46447 26.24882 2405.24397 DYNA INTERN> 657.77432 944.11411 0.00000 372.87384 294.97285 DYNA EXTERN> -1910.74037 -3723.99694 0.00000 -2511.52971 0.00000 DYNA PRESS> 0.00000 -1603.49598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402800 UPDECI: Nonbond update at step 402820 UPDECI: Nonbond update at step 402840 UPDECI: Nonbond update at step 402860 UPDECI: Nonbond update at step 402880 DYNA> 402900 805.80000 -3797.35616 2052.29951 -5849.65567 300.79047 DYNA PROP> 21.01877 -3777.05181 2110.50545 20.30436 2457.84493 DYNA INTERN> 667.04464 940.44140 0.00000 371.98128 295.96688 DYNA EXTERN> -1896.98041 -3730.57566 0.00000 -2497.53381 0.00000 DYNA PRESS> 0.00000 -1638.56328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 402900 UPDECI: Nonbond update at step 402920 UPDECI: Nonbond update at step 402940 UPDECI: Nonbond update at step 402960 UPDECI: Nonbond update at step 402980 DYNA> 403000 806.00000 -3795.37868 2028.71315 -5824.09183 297.33359 DYNA PROP> 21.35406 -3776.25897 2088.25897 19.11971 2264.00825 DYNA INTERN> 656.58828 969.77132 0.00000 375.70624 303.57067 DYNA EXTERN> -1886.67902 -3756.97753 0.00000 -2486.07178 0.00000 DYNA PRESS> 0.00000 -1509.33884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 806.00000 -3797.82513 2038.61233 -5836.43746 298.78444 AVER PROP> 21.28488 -3778.17693 2097.56499 19.64820 2163.86330 AVER INTERN> 667.43696 949.39867 0.00000 376.93764 303.12585 AVER EXTERN> -1874.09313 -3747.56197 0.00000 -2511.68148 0.00000 AVER PRESS> 0.00000 -1442.57553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 806.00000 1.34263 26.14554 26.87405 3.83196 FLUC PROP> 0.22160 0.72065 25.44801 1.24100 740.04483 FLUC INTERN> 18.50057 18.84987 0.00000 11.52977 12.44488 FLUC EXTERN> 25.23728 19.49700 0.00000 9.03551 0.00000 FLUC PRESS> 0.00000 493.36322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.48999376E-03 1.48999376E-03 E AT STEP 0 : -3778.9227 -3778.9227 CORR. COEFFICIENT : 0.59685651 0.59685651 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 403000 806.00000 -3795.37868 2028.71315 -5824.09183 297.33359 DYNA PROP> 21.35406 -3778.11966 2088.25897 17.25901 2264.00825 DYNA INTERN> 656.58828 969.77132 0.00000 375.70624 303.57067 DYNA EXTERN> -1886.67902 -3756.97753 0.00000 -2486.07178 0.00000 DYNA PRESS> 0.00000 -1509.33884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403000 UPDECI: Nonbond update at step 403020 UPDECI: Nonbond update at step 403040 UPDECI: Nonbond update at step 403060 UPDECI: Nonbond update at step 403080 DYNA> 403100 806.20000 -3795.97681 2056.86508 -5852.84189 301.45962 DYNA PROP> 21.39625 -3776.18045 2116.38782 19.79636 1404.50404 DYNA INTERN> 690.10089 935.03205 0.00000 391.85548 296.08259 DYNA EXTERN> -1907.94908 -3765.19151 0.00000 -2492.77230 0.00000 DYNA PRESS> 0.00000 -936.33603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403100 UPDECI: Nonbond update at step 403120 UPDECI: Nonbond update at step 403140 UPDECI: Nonbond update at step 403160 UPDECI: Nonbond update at step 403180 DYNA> 403200 806.40000 -3794.91634 2015.57009 -5810.48643 295.40731 DYNA PROP> 21.47248 -3776.52760 2075.98339 18.38874 2130.28693 DYNA INTERN> 655.06785 998.79329 0.00000 358.37830 313.25134 DYNA EXTERN> -1900.76025 -3728.34534 0.00000 -2506.87162 0.00000 DYNA PRESS> 0.00000 -1420.19129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 403200 806.40000 -3794.91634 2015.57009 -5810.48643 295.40731 DYNA PROP> 21.47248 -3773.08722 2075.98339 21.82911 2130.28693 DYNA INTERN> 655.06785 998.79329 0.00000 358.37830 313.25134 DYNA EXTERN> -1900.76025 -3728.34534 0.00000 -2506.87162 0.00000 DYNA PRESS> 0.00000 -1420.19129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403200 UPDECI: Nonbond update at step 403220 UPDECI: Nonbond update at step 403240 UPDECI: Nonbond update at step 403260 UPDECI: Nonbond update at step 403280 DYNA> 403300 806.60000 -3795.93992 2016.03503 -5811.97495 295.47546 DYNA PROP> 21.49581 -3776.73133 2075.59458 19.20859 1665.93809 DYNA INTERN> 650.41715 972.26551 0.00000 391.27946 298.05126 DYNA EXTERN> -1879.44461 -3740.72538 0.00000 -2503.81833 0.00000 DYNA PRESS> 0.00000 -1110.62539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403300 UPDECI: Nonbond update at step 403320 UPDECI: Nonbond update at step 403340 UPDECI: Nonbond update at step 403360 UPDECI: Nonbond update at step 403380 DYNA> 403400 806.80000 -3794.59929 1996.77952 -5791.37881 292.65332 DYNA PROP> 21.77546 -3776.50993 2057.33857 18.08936 2402.69398 DYNA INTERN> 705.24184 936.81835 0.00000 430.71934 319.83346 DYNA EXTERN> -1917.10705 -3754.14018 0.00000 -2512.74457 0.00000 DYNA PRESS> 0.00000 -1601.79599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 403400 806.80000 -3794.59929 1996.77952 -5791.37881 292.65332 DYNA PROP> 21.77546 -3771.83912 2057.33857 22.76017 2402.69398 DYNA INTERN> 705.24184 936.81835 0.00000 430.71934 319.83346 DYNA EXTERN> -1917.10705 -3754.14018 0.00000 -2512.74457 0.00000 DYNA PRESS> 0.00000 -1601.79599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403400 UPDECI: Nonbond update at step 403420 UPDECI: Nonbond update at step 403440 UPDECI: Nonbond update at step 403460 UPDECI: Nonbond update at step 403480 DYNA> 403500 807.00000 -3794.44359 2009.61049 -5804.05408 294.53386 DYNA PROP> 21.46329 -3776.29347 2069.93354 18.15012 1669.36623 DYNA INTERN> 662.87795 951.77075 0.00000 385.41724 317.09844 DYNA EXTERN> -1865.83552 -3746.37458 0.00000 -2509.00836 0.00000 DYNA PRESS> 0.00000 -1112.91082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403500 UPDECI: Nonbond update at step 403520 UPDECI: Nonbond update at step 403540 UPDECI: Nonbond update at step 403560 UPDECI: Nonbond update at step 403580 DYNA> 403600 807.20000 -3795.98639 2027.82069 -5823.80707 297.20279 DYNA PROP> 21.28502 -3776.51155 2086.68835 19.47484 1413.70404 DYNA INTERN> 663.34021 926.97878 0.00000 382.93559 314.64633 DYNA EXTERN> -1879.08869 -3727.54361 0.00000 -2505.07569 0.00000 DYNA PRESS> 0.00000 -942.46936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 403600 807.20000 -3795.98639 2027.82069 -5823.80707 297.20279 DYNA PROP> 21.28502 -3781.45425 2086.68835 14.53214 1413.70404 DYNA INTERN> 663.34021 926.97878 0.00000 382.93559 314.64633 DYNA EXTERN> -1879.08869 -3727.54361 0.00000 -2505.07569 0.00000 DYNA PRESS> 0.00000 -942.46936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403600 UPDECI: Nonbond update at step 403620 UPDECI: Nonbond update at step 403640 UPDECI: Nonbond update at step 403660 UPDECI: Nonbond update at step 403680 DYNA> 403700 807.40000 -3795.75561 2018.27729 -5814.03289 295.80409 DYNA PROP> 21.38405 -3777.08617 2077.89772 18.66943 1034.53378 DYNA INTERN> 672.44175 961.28268 0.00000 378.13106 318.40375 DYNA EXTERN> -1878.60144 -3767.86784 0.00000 -2497.82287 0.00000 DYNA PRESS> 0.00000 -689.68918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403700 UPDECI: Nonbond update at step 403720 UPDECI: Nonbond update at step 403740 UPDECI: Nonbond update at step 403760 UPDECI: Nonbond update at step 403780 DYNA> 403800 807.60000 -3797.62478 2104.84347 -5902.46825 308.49146 DYNA PROP> 21.21599 -3776.91699 2162.99239 20.70779 2410.96274 DYNA INTERN> 644.71515 904.51437 0.00000 376.02405 302.30544 DYNA EXTERN> -1868.53692 -3761.62170 0.00000 -2499.86864 0.00000 DYNA PRESS> 0.00000 -1607.30850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 403800 807.60000 -3797.62478 2104.84347 -5902.46825 308.49146 DYNA PROP> 21.21599 -3774.21556 2162.99239 23.40922 2410.96274 DYNA INTERN> 644.71515 904.51437 0.00000 376.02405 302.30544 DYNA EXTERN> -1868.53692 -3761.62170 0.00000 -2499.86864 0.00000 DYNA PRESS> 0.00000 -1607.30850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403800 UPDECI: Nonbond update at step 403820 UPDECI: Nonbond update at step 403840 UPDECI: Nonbond update at step 403860 UPDECI: Nonbond update at step 403880 DYNA> 403900 807.80000 -3794.40904 2016.61262 -5811.02166 295.56011 DYNA PROP> 21.47021 -3776.22896 2077.45644 18.18007 2793.61277 DYNA INTERN> 670.68631 954.37741 0.00000 366.85169 313.32603 DYNA EXTERN> -1889.01819 -3712.92807 0.00000 -2514.31684 0.00000 DYNA PRESS> 0.00000 -1862.40852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 403900 UPDECI: Nonbond update at step 403920 UPDECI: Nonbond update at step 403940 UPDECI: Nonbond update at step 403960 UPDECI: Nonbond update at step 403980 DYNA> 404000 808.00000 -3797.23967 2025.38828 -5822.62794 296.84629 DYNA PROP> 21.23438 -3776.45357 2084.18668 20.78609 2952.81940 DYNA INTERN> 671.91896 929.82490 0.00000 409.39046 312.11123 DYNA EXTERN> -1905.77145 -3725.43062 0.00000 -2514.67142 0.00000 DYNA PRESS> 0.00000 -1968.54627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 808.00000 -3796.12995 2030.91148 -5827.04144 297.65579 AVER PROP> 21.33508 -3776.40806 2090.07051 19.72189 1990.75319 AVER INTERN> 667.31227 945.13232 0.00000 386.88392 307.56120 AVER EXTERN> -1887.93555 -3742.21647 0.00000 -2503.77913 0.00000 AVER PRESS> 0.00000 -1327.16879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 808.00000 1.06572 26.08947 26.71229 3.82374 FLUC PROP> 0.20483 0.34154 25.48938 1.10985 723.10517 FLUC INTERN> 17.56941 20.57677 0.00000 17.53264 12.75418 FLUC EXTERN> 17.08462 23.57224 0.00000 7.86372 0.00000 FLUC PRESS> 0.00000 482.07012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.28319394E-04 -5.28319394E-04 E AT STEP 0 : -3776.1436 -3776.1436 CORR. COEFFICIENT : -0.44654640 -0.44654640 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 404000 808.00000 -3797.23967 2025.38828 -5822.62794 296.84629 DYNA PROP> 21.23438 -3776.19045 2084.18668 21.04921 2952.81940 DYNA INTERN> 671.91896 929.82490 0.00000 409.39046 312.11123 DYNA EXTERN> -1905.77145 -3725.43062 0.00000 -2514.67142 0.00000 DYNA PRESS> 0.00000 -1968.54627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404000 UPDECI: Nonbond update at step 404020 UPDECI: Nonbond update at step 404040 UPDECI: Nonbond update at step 404060 UPDECI: Nonbond update at step 404080 DYNA> 404100 808.20000 -3795.49129 2003.72648 -5799.21777 293.67148 DYNA PROP> 21.68360 -3776.60666 2064.49736 18.88463 994.08725 DYNA INTERN> 658.29232 946.49337 0.00000 367.17288 320.22005 DYNA EXTERN> -1872.14673 -3690.77396 0.00000 -2528.47570 0.00000 DYNA PRESS> 0.00000 -662.72483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404100 UPDECI: Nonbond update at step 404120 UPDECI: Nonbond update at step 404140 UPDECI: Nonbond update at step 404160 UPDECI: Nonbond update at step 404180 DYNA> 404200 808.40000 -3797.81917 2046.75863 -5844.57780 299.97839 DYNA PROP> 21.21405 -3776.64446 2105.36340 21.17471 2952.97421 DYNA INTERN> 645.36433 936.27194 0.00000 374.07608 304.03524 DYNA EXTERN> -1857.62562 -3702.34757 0.00000 -2544.35219 0.00000 DYNA PRESS> 0.00000 -1968.64947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 404200 808.40000 -3797.81917 2046.75863 -5844.57780 299.97839 DYNA PROP> 21.21405 -3786.25391 2105.36340 11.56526 2952.97421 DYNA INTERN> 645.36433 936.27194 0.00000 374.07608 304.03524 DYNA EXTERN> -1857.62562 -3702.34757 0.00000 -2544.35219 0.00000 DYNA PRESS> 0.00000 -1968.64947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404200 UPDECI: Nonbond update at step 404220 UPDECI: Nonbond update at step 404240 UPDECI: Nonbond update at step 404260 UPDECI: Nonbond update at step 404280 DYNA> 404300 808.60000 -3796.94475 2017.78258 -5814.72733 295.73158 DYNA PROP> 21.73954 -3777.84166 2078.28506 19.10309 3236.05028 DYNA INTERN> 694.86111 951.17311 0.00000 382.09460 288.99050 DYNA EXTERN> -1894.75739 -3690.21977 0.00000 -2546.86949 0.00000 DYNA PRESS> 0.00000 -2157.36685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404300 UPDECI: Nonbond update at step 404320 UPDECI: Nonbond update at step 404340 UPDECI: Nonbond update at step 404360 UPDECI: Nonbond update at step 404380 DYNA> 404400 808.80000 -3796.35526 2005.01927 -5801.37453 293.86096 DYNA PROP> 21.54828 -3776.99095 2065.02264 19.36431 2535.88299 DYNA INTERN> 669.58231 975.09680 0.00000 394.40452 308.95895 DYNA EXTERN> -1885.63309 -3726.02805 0.00000 -2537.75596 0.00000 DYNA PRESS> 0.00000 -1690.58866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 404400 808.80000 -3796.35526 2005.01927 -5801.37453 293.86096 DYNA PROP> 21.54828 -3777.54862 2065.02264 18.80663 2535.88299 DYNA INTERN> 669.58231 975.09680 0.00000 394.40452 308.95895 DYNA EXTERN> -1885.63309 -3726.02805 0.00000 -2537.75596 0.00000 DYNA PRESS> 0.00000 -1690.58866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404400 UPDECI: Nonbond update at step 404420 UPDECI: Nonbond update at step 404440 UPDECI: Nonbond update at step 404460 UPDECI: Nonbond update at step 404480 DYNA> 404500 809.00000 -3794.75942 2013.41120 -5808.17061 295.09090 DYNA PROP> 21.50752 -3776.83979 2073.60991 17.91962 1790.77608 DYNA INTERN> 688.49348 1004.94490 0.00000 376.56711 275.77791 DYNA EXTERN> -1881.91139 -3760.93484 0.00000 -2511.10779 0.00000 DYNA PRESS> 0.00000 -1193.85072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404500 UPDECI: Nonbond update at step 404520 UPDECI: Nonbond update at step 404540 UPDECI: Nonbond update at step 404560 UPDECI: Nonbond update at step 404580 DYNA> 404600 809.20000 -3796.13471 2026.32929 -5822.46400 296.98421 DYNA PROP> 21.26461 -3776.77268 2085.14256 19.36203 2364.10481 DYNA INTERN> 677.06308 942.10071 0.00000 379.44236 287.29146 DYNA EXTERN> -1865.52152 -3724.78321 0.00000 -2518.05688 0.00000 DYNA PRESS> 0.00000 -1576.06987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 404600 809.20000 -3796.13471 2026.32929 -5822.46400 296.98421 DYNA PROP> 21.26461 -3784.69655 2085.14256 11.43816 2364.10481 DYNA INTERN> 677.06308 942.10071 0.00000 379.44236 287.29146 DYNA EXTERN> -1865.52152 -3724.78321 0.00000 -2518.05688 0.00000 DYNA PRESS> 0.00000 -1576.06987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404600 UPDECI: Nonbond update at step 404620 UPDECI: Nonbond update at step 404640 UPDECI: Nonbond update at step 404660 UPDECI: Nonbond update at step 404680 DYNA> 404700 809.40000 -3796.68360 2071.69428 -5868.37788 303.63302 DYNA PROP> 21.19585 -3775.17125 2129.32612 21.51235 3704.90680 DYNA INTERN> 683.79257 914.56457 0.00000 382.35559 273.76325 DYNA EXTERN> -1913.08532 -3702.81325 0.00000 -2506.95529 0.00000 DYNA PRESS> 0.00000 -2469.93786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404700 UPDECI: Nonbond update at step 404720 UPDECI: Nonbond update at step 404740 UPDECI: Nonbond update at step 404760 UPDECI: Nonbond update at step 404780 DYNA> 404800 809.60000 -3793.29454 2019.98464 -5813.27918 296.05432 DYNA PROP> 21.45677 -3774.40184 2080.30423 18.89269 2065.35226 DYNA INTERN> 676.98687 935.67507 0.00000 407.23357 290.26129 DYNA EXTERN> -1898.19062 -3739.75127 0.00000 -2485.49407 0.00000 DYNA PRESS> 0.00000 -1376.90150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 404800 809.60000 -3793.29454 2019.98464 -5813.27918 296.05432 DYNA PROP> 21.45677 -3776.26844 2080.30423 17.02610 2065.35226 DYNA INTERN> 676.98687 935.67507 0.00000 407.23357 290.26129 DYNA EXTERN> -1898.19062 -3739.75127 0.00000 -2485.49407 0.00000 DYNA PRESS> 0.00000 -1376.90150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404800 UPDECI: Nonbond update at step 404820 UPDECI: Nonbond update at step 404840 UPDECI: Nonbond update at step 404860 UPDECI: Nonbond update at step 404880 DYNA> 404900 809.80000 -3794.89230 2029.70185 -5824.59416 297.47850 DYNA PROP> 21.24540 -3774.26841 2088.37812 20.62389 2724.03577 DYNA INTERN> 669.51560 962.87410 0.00000 387.53502 277.53577 DYNA EXTERN> -1891.24336 -3733.76842 0.00000 -2497.04286 0.00000 DYNA PRESS> 0.00000 -1816.02384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 404900 UPDECI: Nonbond update at step 404920 UPDECI: Nonbond update at step 404940 UPDECI: Nonbond update at step 404960 UPDECI: Nonbond update at step 404980 DYNA> 405000 810.00000 -3795.78464 2034.10026 -5829.88490 298.12314 DYNA PROP> 21.09369 -3775.12976 2091.46085 20.65488 -100.33068 DYNA INTERN> 644.40940 955.97146 0.00000 371.41025 307.58904 DYNA EXTERN> -1857.40497 -3745.24474 0.00000 -2506.61533 0.00000 DYNA PRESS> 0.00000 66.88712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 810.00000 -3795.79549 2034.45925 -5830.25473 298.17576 AVER PROP> 21.40729 -3776.02200 2093.78342 19.77349 2087.37115 AVER INTERN> 674.88484 945.39753 0.00000 375.64258 298.10817 AVER EXTERN> -1875.05895 -3731.52421 0.00000 -2517.70469 0.00000 AVER PRESS> 0.00000 -1391.58077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 810.00000 1.55222 23.76828 24.40060 3.48354 FLUC PROP> 0.22328 1.14883 23.17573 1.12343 842.67979 FLUC INTERN> 18.12828 22.07629 0.00000 12.14891 12.07219 FLUC EXTERN> 19.29080 20.60088 0.00000 18.54195 0.00000 FLUC PRESS> 0.00000 561.78653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.17806862E-03 3.17806862E-03 E AT STEP 0 : -3777.6126 -3777.6126 CORR. COEFFICIENT : 0.79857768 0.79857768 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 405000 810.00000 -3795.78464 2034.10026 -5829.88490 298.12314 DYNA PROP> 21.09369 -3778.90146 2091.46085 16.88318 -100.33068 DYNA INTERN> 644.40940 955.97146 0.00000 371.41025 307.58904 DYNA EXTERN> -1857.40497 -3745.24474 0.00000 -2506.61533 0.00000 DYNA PRESS> 0.00000 66.88712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405000 UPDECI: Nonbond update at step 405020 UPDECI: Nonbond update at step 405040 UPDECI: Nonbond update at step 405060 UPDECI: Nonbond update at step 405080 DYNA> 405100 810.20000 -3795.63697 2041.73532 -5837.37229 299.24216 DYNA PROP> 21.35314 -3776.51126 2100.20108 19.12571 2735.09145 DYNA INTERN> 655.92956 937.97281 0.00000 365.83792 305.20544 DYNA EXTERN> -1891.16460 -3682.56183 0.00000 -2528.59158 0.00000 DYNA PRESS> 0.00000 -1823.39430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405100 UPDECI: Nonbond update at step 405120 UPDECI: Nonbond update at step 405140 UPDECI: Nonbond update at step 405160 UPDECI: Nonbond update at step 405180 DYNA> 405200 810.40000 -3798.56842 2120.21472 -5918.78315 310.74431 DYNA PROP> 20.69345 -3776.76481 2176.01635 21.80362 2580.51513 DYNA INTERN> 637.70115 923.78269 0.00000 355.08606 301.50335 DYNA EXTERN> -1874.62400 -3731.42615 0.00000 -2530.80623 0.00000 DYNA PRESS> 0.00000 -1720.34342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 405200 810.40000 -3798.56842 2120.21472 -5918.78315 310.74431 DYNA PROP> 20.69345 -3780.67342 2176.01635 17.89501 2580.51513 DYNA INTERN> 637.70115 923.78269 0.00000 355.08606 301.50335 DYNA EXTERN> -1874.62400 -3731.42615 0.00000 -2530.80623 0.00000 DYNA PRESS> 0.00000 -1720.34342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405200 UPDECI: Nonbond update at step 405220 UPDECI: Nonbond update at step 405240 UPDECI: Nonbond update at step 405260 UPDECI: Nonbond update at step 405280 DYNA> 405300 810.60000 -3797.21774 2012.72997 -5809.94772 294.99106 DYNA PROP> 21.18189 -3777.23579 2070.19646 19.98196 3402.77182 DYNA INTERN> 683.71639 956.98495 0.00000 391.42996 302.88371 DYNA EXTERN> -1885.65369 -3723.65656 0.00000 -2535.65248 0.00000 DYNA PRESS> 0.00000 -2268.51455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405300 UPDECI: Nonbond update at step 405320 UPDECI: Nonbond update at step 405340 UPDECI: Nonbond update at step 405360 UPDECI: Nonbond update at step 405380 DYNA> 405400 810.80000 -3795.65059 1981.91704 -5777.56763 290.47503 DYNA PROP> 21.75805 -3778.35363 2041.93403 17.29696 2314.90656 DYNA INTERN> 686.38609 925.78010 0.00000 394.41900 309.75513 DYNA EXTERN> -1844.19521 -3707.30707 0.00000 -2542.40566 0.00000 DYNA PRESS> 0.00000 -1543.27104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 405400 810.80000 -3795.65059 1981.91704 -5777.56763 290.47503 DYNA PROP> 21.75805 -3772.67090 2041.93403 22.97969 2314.90656 DYNA INTERN> 686.38609 925.78010 0.00000 394.41900 309.75513 DYNA EXTERN> -1844.19521 -3707.30707 0.00000 -2542.40566 0.00000 DYNA PRESS> 0.00000 -1543.27104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405400 UPDECI: Nonbond update at step 405420 UPDECI: Nonbond update at step 405440 UPDECI: Nonbond update at step 405460 UPDECI: Nonbond update at step 405480 DYNA> 405500 811.00000 -3797.55167 2036.97348 -5834.52515 298.54425 DYNA PROP> 21.24102 -3777.80864 2095.05651 19.74303 1530.67211 DYNA INTERN> 675.68384 958.08413 0.00000 375.70870 295.82822 DYNA EXTERN> -1848.44377 -3740.25445 0.00000 -2551.13182 0.00000 DYNA PRESS> 0.00000 -1020.44807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405500 UPDECI: Nonbond update at step 405520 UPDECI: Nonbond update at step 405540 UPDECI: Nonbond update at step 405560 UPDECI: Nonbond update at step 405580 DYNA> 405600 811.20000 -3795.92121 1987.35044 -5783.27165 291.27137 DYNA PROP> 21.55606 -3777.19655 2047.08269 18.72466 2525.05261 DYNA INTERN> 697.05024 932.69351 0.00000 378.94844 306.50204 DYNA EXTERN> -1857.09902 -3701.44819 0.00000 -2539.91868 0.00000 DYNA PRESS> 0.00000 -1683.36840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 405600 811.20000 -3795.92121 1987.35044 -5783.27165 291.27137 DYNA PROP> 21.55606 -3774.28622 2047.08269 21.63499 2525.05261 DYNA INTERN> 697.05024 932.69351 0.00000 378.94844 306.50204 DYNA EXTERN> -1857.09902 -3701.44819 0.00000 -2539.91868 0.00000 DYNA PRESS> 0.00000 -1683.36840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405600 UPDECI: Nonbond update at step 405620 UPDECI: Nonbond update at step 405640 UPDECI: Nonbond update at step 405660 UPDECI: Nonbond update at step 405680 DYNA> 405700 811.40000 -3799.08093 2048.23337 -5847.31429 300.19453 DYNA PROP> 20.92380 -3777.21422 2104.60177 21.86671 2076.03841 DYNA INTERN> 670.18425 929.88284 0.00000 372.29008 278.99893 DYNA EXTERN> -1841.91911 -3716.19758 0.00000 -2540.55370 0.00000 DYNA PRESS> 0.00000 -1384.02561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405700 UPDECI: Nonbond update at step 405720 UPDECI: Nonbond update at step 405740 UPDECI: Nonbond update at step 405760 UPDECI: Nonbond update at step 405780 DYNA> 405800 811.60000 -3798.19388 2040.79941 -5838.99330 299.10499 DYNA PROP> 20.95635 -3777.50503 2097.74785 20.68885 1962.72295 DYNA INTERN> 660.33385 920.90757 0.00000 371.83575 288.15293 DYNA EXTERN> -1831.43055 -3708.16779 0.00000 -2540.62505 0.00000 DYNA PRESS> 0.00000 -1308.48197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 405800 811.60000 -3798.19388 2040.79941 -5838.99330 299.10499 DYNA PROP> 20.95635 -3784.78733 2097.74785 13.40655 1962.72295 DYNA INTERN> 660.33385 920.90757 0.00000 371.83575 288.15293 DYNA EXTERN> -1831.43055 -3708.16779 0.00000 -2540.62505 0.00000 DYNA PRESS> 0.00000 -1308.48197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405800 UPDECI: Nonbond update at step 405820 UPDECI: Nonbond update at step 405840 UPDECI: Nonbond update at step 405860 UPDECI: Nonbond update at step 405880 DYNA> 405900 811.80000 -3795.37067 2028.73977 -5824.11044 297.33750 DYNA PROP> 21.49207 -3776.77253 2088.26698 18.59814 2552.74746 DYNA INTERN> 679.08920 925.47204 0.00000 373.64994 315.58844 DYNA EXTERN> -1811.49653 -3768.86290 0.00000 -2537.55064 0.00000 DYNA PRESS> 0.00000 -1701.83164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 405900 UPDECI: Nonbond update at step 405920 UPDECI: Nonbond update at step 405940 UPDECI: Nonbond update at step 405960 UPDECI: Nonbond update at step 405980 DYNA> 406000 812.00000 -3795.14871 2010.19136 -5805.34006 294.61899 DYNA PROP> 21.46659 -3776.15129 2069.20708 18.99742 2988.25872 DYNA INTERN> 675.48514 941.97929 0.00000 370.70533 306.86904 DYNA EXTERN> -1870.60286 -3688.10973 0.00000 -2541.66626 0.00000 DYNA PRESS> 0.00000 -1992.17248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 812.00000 -3796.49833 2028.14482 -5824.64315 297.25030 AVER PROP> 21.24190 -3777.05306 2086.47747 19.44527 2167.41417 AVER INTERN> 664.84192 942.91354 0.00000 377.00792 305.75295 AVER EXTERN> -1857.53166 -3720.72552 0.00000 -2536.90230 0.00000 AVER PRESS> 0.00000 -1444.94278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 812.00000 1.25073 24.73622 25.31057 3.62541 FLUC PROP> 0.21751 0.66694 24.10831 1.17926 790.75977 FLUC INTERN> 18.66123 21.19016 0.00000 11.24065 11.99914 FLUC EXTERN> 22.21517 18.83269 0.00000 8.67909 0.00000 FLUC PRESS> 0.00000 527.17318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.43024650E-04 -7.43024650E-04 E AT STEP 0 : -3776.6812 -3776.6812 CORR. COEFFICIENT : -0.32160680 -0.32160680 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 406000 812.00000 -3795.14871 2010.19136 -5805.34006 294.61899 DYNA PROP> 21.46659 -3772.26033 2069.20708 22.88838 2988.25872 DYNA INTERN> 675.48514 941.97929 0.00000 370.70533 306.86904 DYNA EXTERN> -1870.60286 -3688.10973 0.00000 -2541.66626 0.00000 DYNA PRESS> 0.00000 -1992.17248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406000 UPDECI: Nonbond update at step 406020 UPDECI: Nonbond update at step 406040 UPDECI: Nonbond update at step 406060 UPDECI: Nonbond update at step 406080 DYNA> 406100 812.20000 -3794.72797 1996.49443 -5791.22240 292.61153 DYNA PROP> 21.31992 -3775.98114 2055.60091 18.74683 1261.24703 DYNA INTERN> 665.89896 974.99337 0.00000 380.60443 321.02229 DYNA EXTERN> -1866.53747 -3741.26039 0.00000 -2525.94359 0.00000 DYNA PRESS> 0.00000 -840.83135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406100 UPDECI: Nonbond update at step 406120 UPDECI: Nonbond update at step 406140 UPDECI: Nonbond update at step 406160 UPDECI: Nonbond update at step 406180 DYNA> 406200 812.40000 -3799.20929 2082.65560 -5881.86489 305.23954 DYNA PROP> 20.45241 -3775.38502 2136.80248 23.82427 1559.60471 DYNA INTERN> 617.62605 921.70202 0.00000 374.13713 291.41687 DYNA EXTERN> -1822.86335 -3746.23953 0.00000 -2517.64409 0.00000 DYNA PRESS> 0.00000 -1039.73647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 406200 812.40000 -3799.20929 2082.65560 -5881.86489 305.23954 DYNA PROP> 20.45241 -3786.17629 2136.80248 13.03300 1559.60471 DYNA INTERN> 617.62605 921.70202 0.00000 374.13713 291.41687 DYNA EXTERN> -1822.86335 -3746.23953 0.00000 -2517.64409 0.00000 DYNA PRESS> 0.00000 -1039.73647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406200 UPDECI: Nonbond update at step 406220 UPDECI: Nonbond update at step 406240 UPDECI: Nonbond update at step 406260 UPDECI: Nonbond update at step 406280 DYNA> 406300 812.60000 -3795.19410 2055.29734 -5850.49144 301.22984 DYNA PROP> 21.06617 -3774.91465 2112.72892 20.27945 1459.36947 DYNA INTERN> 656.26956 913.50206 0.00000 377.78993 295.36325 DYNA EXTERN> -1861.50374 -3715.34771 0.00000 -2516.56479 0.00000 DYNA PRESS> 0.00000 -972.91298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406300 UPDECI: Nonbond update at step 406320 UPDECI: Nonbond update at step 406340 UPDECI: Nonbond update at step 406360 UPDECI: Nonbond update at step 406380 DYNA> 406400 812.80000 -3793.44915 2003.81021 -5797.25935 293.68375 DYNA PROP> 21.44358 -3774.60546 2062.84682 18.84369 1676.82730 DYNA INTERN> 677.03178 932.59898 0.00000 363.98189 306.72061 DYNA EXTERN> -1844.19930 -3732.44193 0.00000 -2500.95138 0.00000 DYNA PRESS> 0.00000 -1117.88487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 406400 812.80000 -3793.44915 2003.81021 -5797.25935 293.68375 DYNA PROP> 21.44358 -3778.97283 2062.84682 14.47632 1676.82730 DYNA INTERN> 677.03178 932.59898 0.00000 363.98189 306.72061 DYNA EXTERN> -1844.19930 -3732.44193 0.00000 -2500.95138 0.00000 DYNA PRESS> 0.00000 -1117.88487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406400 UPDECI: Nonbond update at step 406420 UPDECI: Nonbond update at step 406440 UPDECI: Nonbond update at step 406460 UPDECI: Nonbond update at step 406480 DYNA> 406500 813.00000 -3794.62748 2041.10900 -5835.73648 299.15036 DYNA PROP> 21.04978 -3774.01957 2098.54514 20.60791 3352.14387 DYNA INTERN> 669.12870 954.77702 0.00000 372.40754 307.02176 DYNA EXTERN> -1886.90580 -3738.03283 0.00000 -2514.13287 0.00000 DYNA PRESS> 0.00000 -2234.76258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406500 UPDECI: Nonbond update at step 406520 UPDECI: Nonbond update at step 406540 UPDECI: Nonbond update at step 406560 UPDECI: Nonbond update at step 406580 DYNA> 406600 813.20000 -3793.84625 2052.83491 -5846.68117 300.86894 DYNA PROP> 21.08166 -3773.93743 2110.39380 19.90883 1979.97921 DYNA INTERN> 649.86575 923.95031 0.00000 367.52753 302.39118 DYNA EXTERN> -1864.04151 -3704.91076 0.00000 -2521.46367 0.00000 DYNA PRESS> 0.00000 -1319.98614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 406600 813.20000 -3793.84625 2052.83491 -5846.68117 300.86894 DYNA PROP> 21.08166 -3773.35306 2110.39380 20.49320 1979.97921 DYNA INTERN> 649.86575 923.95031 0.00000 367.52753 302.39118 DYNA EXTERN> -1864.04151 -3704.91076 0.00000 -2521.46367 0.00000 DYNA PRESS> 0.00000 -1319.98614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406600 UPDECI: Nonbond update at step 406620 UPDECI: Nonbond update at step 406640 UPDECI: Nonbond update at step 406660 UPDECI: Nonbond update at step 406680 DYNA> 406700 813.40000 -3792.00536 2045.06372 -5837.06908 299.72998 DYNA PROP> 21.32773 -3773.29792 2103.83592 18.70744 2714.70213 DYNA INTERN> 681.66883 929.78786 0.00000 395.32005 292.51703 DYNA EXTERN> -1914.49817 -3702.53246 0.00000 -2519.33222 0.00000 DYNA PRESS> 0.00000 -1809.80142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406700 UPDECI: Nonbond update at step 406720 UPDECI: Nonbond update at step 406740 UPDECI: Nonbond update at step 406760 UPDECI: Nonbond update at step 406780 DYNA> 406800 813.60000 -3792.56323 2050.29191 -5842.85514 300.49623 DYNA PROP> 21.26973 -3773.71955 2109.49140 18.84368 2456.80217 DYNA INTERN> 678.99894 943.83726 0.00000 373.50018 319.79589 DYNA EXTERN> -1895.25307 -3752.83192 0.00000 -2510.90241 0.00000 DYNA PRESS> 0.00000 -1637.86812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 406800 813.60000 -3792.56323 2050.29191 -5842.85514 300.49623 DYNA PROP> 21.26973 -3775.27378 2109.49140 17.28945 2456.80217 DYNA INTERN> 678.99894 943.83726 0.00000 373.50018 319.79589 DYNA EXTERN> -1895.25307 -3752.83192 0.00000 -2510.90241 0.00000 DYNA PRESS> 0.00000 -1637.86812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406800 UPDECI: Nonbond update at step 406820 UPDECI: Nonbond update at step 406840 UPDECI: Nonbond update at step 406860 UPDECI: Nonbond update at step 406880 DYNA> 406900 813.80000 -3792.29445 2094.32174 -5886.61618 306.94936 DYNA PROP> 21.29775 -3772.88511 2153.24475 19.40934 3014.97720 DYNA INTERN> 660.87272 915.65210 0.00000 375.72929 299.82945 DYNA EXTERN> -1894.42389 -3741.75010 0.00000 -2502.52576 0.00000 DYNA PRESS> 0.00000 -2009.98480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 406900 UPDECI: Nonbond update at step 406920 UPDECI: Nonbond update at step 406940 UPDECI: Nonbond update at step 406960 UPDECI: Nonbond update at step 406980 DYNA> 407000 814.00000 -3791.80831 2037.33561 -5829.14392 298.59733 DYNA PROP> 21.57986 -3772.82010 2097.29737 18.98821 2039.19865 DYNA INTERN> 697.34100 917.17816 0.00000 377.40926 308.40144 DYNA EXTERN> -1886.66896 -3739.38537 0.00000 -2503.41946 0.00000 DYNA PRESS> 0.00000 -1359.46577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 814.00000 -3793.76479 2030.14257 -5823.90736 297.54309 AVER PROP> 21.24400 -3774.29890 2088.55039 19.46589 2057.11516 AVER INTERN> 666.75204 946.27932 0.00000 373.56214 306.75463 AVER EXTERN> -1873.64049 -3728.40489 0.00000 -2515.21012 0.00000 AVER PRESS> 0.00000 -1371.41010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 814.00000 1.55193 26.15146 26.62947 3.83283 FLUC PROP> 0.23742 1.10589 25.53344 1.21646 732.30593 FLUC INTERN> 18.05105 20.06959 0.00000 10.87868 11.35337 FLUC EXTERN> 20.92126 24.15582 0.00000 11.03157 0.00000 FLUC PRESS> 0.00000 488.20395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.72379294E-03 3.72379294E-03 E AT STEP 0 : -3776.1627 -3776.1627 CORR. COEFFICIENT : 0.97203684 0.97203684 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 407000 814.00000 -3791.80831 2037.33561 -5829.14392 298.59733 DYNA PROP> 21.57986 -3774.48153 2097.29737 17.32678 2039.19865 DYNA INTERN> 697.34100 917.17816 0.00000 377.40926 308.40144 DYNA EXTERN> -1886.66896 -3739.38537 0.00000 -2503.41946 0.00000 DYNA PRESS> 0.00000 -1359.46577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407000 UPDECI: Nonbond update at step 407020 UPDECI: Nonbond update at step 407040 UPDECI: Nonbond update at step 407060 UPDECI: Nonbond update at step 407080 DYNA> 407100 814.20000 -3793.95151 2035.71827 -5829.66978 298.36028 DYNA PROP> 21.38839 -3773.58269 2094.46164 20.36882 2419.75127 DYNA INTERN> 687.61873 982.28313 0.00000 364.26418 303.13870 DYNA EXTERN> -1905.88975 -3748.70338 0.00000 -2512.38139 0.00000 DYNA PRESS> 0.00000 -1613.16751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407100 UPDECI: Nonbond update at step 407120 UPDECI: Nonbond update at step 407140 UPDECI: Nonbond update at step 407160 UPDECI: Nonbond update at step 407180 DYNA> 407200 814.40000 -3793.90924 2039.00036 -5832.90960 298.84131 DYNA PROP> 21.65016 -3774.90586 2099.03022 19.00338 1896.22457 DYNA INTERN> 687.42816 961.40668 0.00000 370.72952 289.51244 DYNA EXTERN> -1892.63358 -3721.93986 0.00000 -2527.41295 0.00000 DYNA PRESS> 0.00000 -1264.14972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 407200 814.40000 -3793.90924 2039.00036 -5832.90960 298.84131 DYNA PROP> 21.65016 -3776.20838 2099.03022 17.70086 1896.22457 DYNA INTERN> 687.42816 961.40668 0.00000 370.72952 289.51244 DYNA EXTERN> -1892.63358 -3721.93986 0.00000 -2527.41295 0.00000 DYNA PRESS> 0.00000 -1264.14972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407200 UPDECI: Nonbond update at step 407220 UPDECI: Nonbond update at step 407240 UPDECI: Nonbond update at step 407260 UPDECI: Nonbond update at step 407280 DYNA> 407300 814.60000 -3794.74373 2035.92268 -5830.66641 298.39024 DYNA PROP> 21.50933 -3775.51086 2095.60427 19.23286 2320.93423 DYNA INTERN> 697.97241 953.12740 0.00000 356.25008 306.99516 DYNA EXTERN> -1854.70504 -3764.30542 0.00000 -2526.00101 0.00000 DYNA PRESS> 0.00000 -1547.28949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407300 UPDECI: Nonbond update at step 407320 UPDECI: Nonbond update at step 407340 UPDECI: Nonbond update at step 407360 UPDECI: Nonbond update at step 407380 DYNA> 407400 814.80000 -3795.64383 2046.32892 -5841.97276 299.91541 DYNA PROP> 21.06746 -3775.14033 2104.51593 20.50350 2478.58145 DYNA INTERN> 657.97198 920.69973 0.00000 388.32256 310.25369 DYNA EXTERN> -1863.96642 -3710.79607 0.00000 -2544.45824 0.00000 DYNA PRESS> 0.00000 -1652.38763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 407400 814.80000 -3795.64383 2046.32892 -5841.97276 299.91541 DYNA PROP> 21.06746 -3767.69715 2104.51593 27.94668 2478.58145 DYNA INTERN> 657.97198 920.69973 0.00000 388.32256 310.25369 DYNA EXTERN> -1863.96642 -3710.79607 0.00000 -2544.45824 0.00000 DYNA PRESS> 0.00000 -1652.38763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407400 UPDECI: Nonbond update at step 407420 UPDECI: Nonbond update at step 407440 UPDECI: Nonbond update at step 407460 UPDECI: Nonbond update at step 407480 DYNA> 407500 815.00000 -3795.63107 2039.65064 -5835.28171 298.93662 DYNA PROP> 21.31410 -3775.49720 2098.26847 20.13387 4316.45528 DYNA INTERN> 686.42036 933.81223 0.00000 372.76947 298.94337 DYNA EXTERN> -1871.25281 -3706.75625 0.00000 -2549.21808 0.00000 DYNA PRESS> 0.00000 -2877.63686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407500 UPDECI: Nonbond update at step 407520 UPDECI: Nonbond update at step 407540 UPDECI: Nonbond update at step 407560 UPDECI: Nonbond update at step 407580 DYNA> 407600 815.20000 -3794.80379 2004.02067 -5798.82446 293.71460 DYNA PROP> 21.14551 -3775.06411 2062.71780 19.73967 3876.70786 DYNA INTERN> 653.66259 949.64534 0.00000 381.77789 332.81885 DYNA EXTERN> -1862.94739 -3696.15580 0.00000 -2557.62594 0.00000 DYNA PRESS> 0.00000 -2584.47191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 407600 815.20000 -3794.80379 2004.02067 -5798.82446 293.71460 DYNA PROP> 21.14551 -3773.98500 2062.71780 20.81879 3876.70786 DYNA INTERN> 653.66259 949.64534 0.00000 381.77789 332.81885 DYNA EXTERN> -1862.94739 -3696.15580 0.00000 -2557.62594 0.00000 DYNA PRESS> 0.00000 -2584.47191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407600 UPDECI: Nonbond update at step 407620 UPDECI: Nonbond update at step 407640 UPDECI: Nonbond update at step 407660 UPDECI: Nonbond update at step 407680 DYNA> 407700 815.40000 -3794.15380 2041.60038 -5835.75418 299.22238 DYNA PROP> 21.18865 -3774.25805 2100.47986 19.89575 2366.52402 DYNA INTERN> 684.31937 957.25153 0.00000 343.87637 297.22130 DYNA EXTERN> -1844.73550 -3730.10798 0.00000 -2543.57927 0.00000 DYNA PRESS> 0.00000 -1577.68268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407700 UPDECI: Nonbond update at step 407720 UPDECI: Nonbond update at step 407740 UPDECI: Nonbond update at step 407760 UPDECI: Nonbond update at step 407780 DYNA> 407800 815.60000 -3792.54215 2028.93812 -5821.48027 297.36657 DYNA PROP> 21.66364 -3773.97837 2089.41628 18.56378 1892.49423 DYNA INTERN> 694.69884 936.16211 0.00000 375.20542 313.45479 DYNA EXTERN> -1879.27187 -3727.98975 0.00000 -2533.73981 0.00000 DYNA PRESS> 0.00000 -1261.66282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 407800 815.60000 -3792.54215 2028.93812 -5821.48027 297.36657 DYNA PROP> 21.66364 -3768.22864 2089.41628 24.31351 1892.49423 DYNA INTERN> 694.69884 936.16211 0.00000 375.20542 313.45479 DYNA EXTERN> -1879.27187 -3727.98975 0.00000 -2533.73981 0.00000 DYNA PRESS> 0.00000 -1261.66282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407800 UPDECI: Nonbond update at step 407820 UPDECI: Nonbond update at step 407840 UPDECI: Nonbond update at step 407860 UPDECI: Nonbond update at step 407880 DYNA> 407900 815.80000 -3794.46118 2021.02076 -5815.48194 296.20618 DYNA PROP> 21.46086 -3774.81293 2081.00939 19.64825 1765.48562 DYNA INTERN> 654.31252 989.00774 0.00000 367.65767 314.41087 DYNA EXTERN> -1876.17975 -3728.78329 0.00000 -2535.90769 0.00000 DYNA PRESS> 0.00000 -1176.99041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 407900 UPDECI: Nonbond update at step 407920 UPDECI: Nonbond update at step 407940 UPDECI: Nonbond update at step 407960 UPDECI: Nonbond update at step 407980 DYNA> 408000 816.00000 -3795.22383 2034.14736 -5829.37119 298.13005 DYNA PROP> 21.31051 -3774.48998 2092.79925 20.73385 1223.03845 DYNA INTERN> 666.55615 917.81813 0.00000 379.25388 317.37841 DYNA EXTERN> -1863.77274 -3723.31509 0.00000 -2523.28993 0.00000 DYNA PRESS> 0.00000 -815.35897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 816.00000 -3794.28010 2033.92052 -5828.20062 298.09680 AVER PROP> 21.35323 -3774.53595 2093.14940 19.74415 2112.67942 AVER INTERN> 669.14044 945.99261 0.00000 368.95029 307.12941 AVER EXTERN> -1858.61779 -3728.98060 0.00000 -2531.81497 0.00000 AVER PRESS> 0.00000 -1408.45295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 816.00000 1.28685 24.74833 25.33826 3.62718 FLUC PROP> 0.21791 0.75984 24.17946 1.17973 858.47977 FLUC INTERN> 17.44263 21.46836 0.00000 13.70899 12.90239 FLUC EXTERN> 22.97217 19.07367 0.00000 13.25926 0.00000 FLUC PRESS> 0.00000 572.31985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.27460099E-04 -4.27460099E-04 E AT STEP 0 : -3774.3220 -3774.3220 CORR. COEFFICIENT : -0.16239961 -0.16239961 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 408000 816.00000 -3795.22383 2034.14736 -5829.37119 298.13005 DYNA PROP> 21.31051 -3779.49250 2092.79925 15.73133 1223.03845 DYNA INTERN> 666.55615 917.81813 0.00000 379.25388 317.37841 DYNA EXTERN> -1863.77274 -3723.31509 0.00000 -2523.28993 0.00000 DYNA PRESS> 0.00000 -815.35897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408000 UPDECI: Nonbond update at step 408020 UPDECI: Nonbond update at step 408040 UPDECI: Nonbond update at step 408060 UPDECI: Nonbond update at step 408080 DYNA> 408100 816.20000 -3793.92538 2063.70470 -5857.63009 302.46205 DYNA PROP> 21.47101 -3774.80882 2123.74807 19.11656 3618.20009 DYNA INTERN> 694.68653 916.60861 0.00000 364.58640 296.70820 DYNA EXTERN> -1838.91063 -3758.15780 0.00000 -2533.15140 0.00000 DYNA PRESS> 0.00000 -2412.13340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408100 UPDECI: Nonbond update at step 408120 UPDECI: Nonbond update at step 408140 UPDECI: Nonbond update at step 408160 UPDECI: Nonbond update at step 408180 DYNA> 408200 816.40000 -3795.23105 2019.77877 -5815.00982 296.02415 DYNA PROP> 21.28912 -3775.06433 2078.55244 20.16672 3220.11322 DYNA INTERN> 684.42078 915.97631 0.00000 389.20688 320.18479 DYNA EXTERN> -1852.30289 -3730.89808 0.00000 -2541.59760 0.00000 DYNA PRESS> 0.00000 -2146.74215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 408200 816.40000 -3795.23105 2019.77877 -5815.00982 296.02415 DYNA PROP> 21.28912 -3775.64317 2078.55244 19.58788 3220.11322 DYNA INTERN> 684.42078 915.97631 0.00000 389.20688 320.18479 DYNA EXTERN> -1852.30289 -3730.89808 0.00000 -2541.59760 0.00000 DYNA PRESS> 0.00000 -2146.74215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408200 UPDECI: Nonbond update at step 408220 UPDECI: Nonbond update at step 408240 UPDECI: Nonbond update at step 408260 UPDECI: Nonbond update at step 408280 DYNA> 408300 816.60000 -3794.99500 2015.76341 -5810.75841 295.43565 DYNA PROP> 21.37792 -3774.82180 2074.66145 20.17320 1807.94254 DYNA INTERN> 670.63868 941.01291 0.00000 360.03558 312.13323 DYNA EXTERN> -1824.40944 -3734.54033 0.00000 -2535.62904 0.00000 DYNA PRESS> 0.00000 -1205.29503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408300 UPDECI: Nonbond update at step 408320 UPDECI: Nonbond update at step 408340 UPDECI: Nonbond update at step 408360 UPDECI: Nonbond update at step 408380 DYNA> 408400 816.80000 -3797.11357 2073.44855 -5870.56213 303.89013 DYNA PROP> 20.82805 -3775.05676 2130.25615 22.05681 1827.08162 DYNA INTERN> 644.28531 896.43503 0.00000 353.81563 335.44455 DYNA EXTERN> -1846.69532 -3723.79268 0.00000 -2530.05464 0.00000 DYNA PRESS> 0.00000 -1218.05441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 408400 816.80000 -3797.11357 2073.44855 -5870.56213 303.89013 DYNA PROP> 20.82805 -3778.78494 2130.25615 18.32864 1827.08162 DYNA INTERN> 644.28531 896.43503 0.00000 353.81563 335.44455 DYNA EXTERN> -1846.69532 -3723.79268 0.00000 -2530.05464 0.00000 DYNA PRESS> 0.00000 -1218.05441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408400 UPDECI: Nonbond update at step 408420 UPDECI: Nonbond update at step 408440 UPDECI: Nonbond update at step 408460 UPDECI: Nonbond update at step 408480 DYNA> 408500 817.00000 -3794.53564 2032.88375 -5827.41939 297.94485 DYNA PROP> 21.44355 -3774.75335 2091.65520 19.78229 1938.12753 DYNA INTERN> 699.56306 925.50706 0.00000 352.64276 298.01195 DYNA EXTERN> -1853.68193 -3711.96736 0.00000 -2537.49492 0.00000 DYNA PRESS> 0.00000 -1292.08502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408500 UPDECI: Nonbond update at step 408520 UPDECI: Nonbond update at step 408540 UPDECI: Nonbond update at step 408560 UPDECI: Nonbond update at step 408580 DYNA> 408600 817.20000 -3794.54196 2009.76297 -5804.30493 294.55621 DYNA PROP> 21.45217 -3774.12085 2068.43072 20.42111 3334.11458 DYNA INTERN> 667.75803 979.81244 0.00000 359.93651 302.34758 DYNA EXTERN> -1870.86378 -3709.06081 0.00000 -2534.23489 0.00000 DYNA PRESS> 0.00000 -2222.74305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 408600 817.20000 -3794.54196 2009.76297 -5804.30493 294.55621 DYNA PROP> 21.45217 -3769.72306 2068.43072 24.81890 3334.11458 DYNA INTERN> 667.75803 979.81244 0.00000 359.93651 302.34758 DYNA EXTERN> -1870.86378 -3709.06081 0.00000 -2534.23489 0.00000 DYNA PRESS> 0.00000 -2222.74305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408600 UPDECI: Nonbond update at step 408620 UPDECI: Nonbond update at step 408640 UPDECI: Nonbond update at step 408660 UPDECI: Nonbond update at step 408680 DYNA> 408700 817.40000 -3794.02644 2032.24747 -5826.27391 297.85159 DYNA PROP> 21.27726 -3773.77749 2090.88006 20.24895 2173.47347 DYNA INTERN> 672.59752 935.25703 0.00000 382.96363 299.85362 DYNA EXTERN> -1860.02830 -3717.53259 0.00000 -2539.38482 0.00000 DYNA PRESS> 0.00000 -1448.98231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408700 UPDECI: Nonbond update at step 408720 UPDECI: Nonbond update at step 408740 UPDECI: Nonbond update at step 408760 UPDECI: Nonbond update at step 408780 DYNA> 408800 817.60000 -3792.41184 2018.80439 -5811.21623 295.88134 DYNA PROP> 21.22436 -3772.58455 2077.32335 19.82728 1880.99098 DYNA INTERN> 676.43844 930.24645 0.00000 374.53290 310.54936 DYNA EXTERN> -1849.43686 -3727.12743 0.00000 -2526.41909 0.00000 DYNA PRESS> 0.00000 -1253.99399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 408800 817.60000 -3792.41184 2018.80439 -5811.21623 295.88134 DYNA PROP> 21.22436 -3773.96490 2077.32335 18.44694 1880.99098 DYNA INTERN> 676.43844 930.24645 0.00000 374.53290 310.54936 DYNA EXTERN> -1849.43686 -3727.12743 0.00000 -2526.41909 0.00000 DYNA PRESS> 0.00000 -1253.99399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408800 UPDECI: Nonbond update at step 408820 UPDECI: Nonbond update at step 408840 UPDECI: Nonbond update at step 408860 UPDECI: Nonbond update at step 408880 DYNA> 408900 817.80000 -3794.29465 2072.66901 -5866.96366 303.77588 DYNA PROP> 20.95880 -3772.87300 2129.64167 21.42165 1339.71634 DYNA INTERN> 631.25457 923.44098 0.00000 372.55706 286.48423 DYNA EXTERN> -1853.64759 -3704.19266 0.00000 -2522.86026 0.00000 DYNA PRESS> 0.00000 -893.14422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 408900 UPDECI: Nonbond update at step 408920 UPDECI: Nonbond update at step 408940 UPDECI: Nonbond update at step 408960 UPDECI: Nonbond update at step 408980 DYNA> 409000 818.00000 -3790.06235 2006.34553 -5796.40789 294.05534 DYNA PROP> 21.82274 -3773.25770 2067.68647 16.80465 1725.27800 DYNA INTERN> 711.97644 924.93388 0.00000 386.70142 309.61517 DYNA EXTERN> -1855.16086 -3750.01229 0.00000 -2524.46164 0.00000 DYNA PRESS> 0.00000 -1150.18533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 818.00000 -3793.85062 2031.19007 -5825.04069 297.69662 AVER PROP> 21.34510 -3774.16061 2090.26859 19.69001 2088.65010 AVER INTERN> 668.01951 943.74783 0.00000 369.99626 305.90003 AVER EXTERN> -1851.44339 -3728.64566 0.00000 -2532.61528 0.00000 AVER PRESS> 0.00000 -1392.43340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 818.00000 1.49459 24.64383 25.30231 3.61187 FLUC PROP> 0.22750 0.93381 23.94001 1.23460 698.00085 FLUC INTERN> 17.41141 21.43529 0.00000 13.17237 12.30177 FLUC EXTERN> 20.15646 18.34010 0.00000 6.32395 0.00000 FLUC PRESS> 0.00000 465.33390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.62951215E-03 2.62951215E-03 E AT STEP 0 : -3775.4767 -3775.4767 CORR. COEFFICIENT : 0.81287725 0.81287725 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 409000 818.00000 -3790.06235 2006.34553 -5796.40789 294.05534 DYNA PROP> 21.82274 -3774.08005 2067.68647 15.98230 1725.27800 DYNA INTERN> 711.97644 924.93388 0.00000 386.70142 309.61517 DYNA EXTERN> -1855.16086 -3750.01229 0.00000 -2524.46164 0.00000 DYNA PRESS> 0.00000 -1150.18533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409000 UPDECI: Nonbond update at step 409020 UPDECI: Nonbond update at step 409040 UPDECI: Nonbond update at step 409060 UPDECI: Nonbond update at step 409080 DYNA> 409100 818.20000 -3791.48781 1997.41652 -5788.90432 292.74668 DYNA PROP> 21.54553 -3773.17801 2058.10597 18.30980 2818.20809 DYNA INTERN> 695.53538 922.77084 0.00000 349.76109 329.42400 DYNA EXTERN> -1869.36553 -3685.43334 0.00000 -2531.59677 0.00000 DYNA PRESS> 0.00000 -1878.80539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409100 UPDECI: Nonbond update at step 409120 UPDECI: Nonbond update at step 409140 UPDECI: Nonbond update at step 409160 UPDECI: Nonbond update at step 409180 DYNA> 409200 818.40000 -3791.51252 2033.12538 -5824.63790 297.98026 DYNA PROP> 21.61245 -3772.82833 2093.52420 18.68419 2887.14248 DYNA INTERN> 691.94920 935.61010 0.00000 371.12591 318.62096 DYNA EXTERN> -1888.88052 -3740.53331 0.00000 -2512.53025 0.00000 DYNA PRESS> 0.00000 -1924.76165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 409200 818.40000 -3791.51252 2033.12538 -5824.63790 297.98026 DYNA PROP> 21.61245 -3771.99028 2093.52420 19.52224 2887.14248 DYNA INTERN> 691.94920 935.61010 0.00000 371.12591 318.62096 DYNA EXTERN> -1888.88052 -3740.53331 0.00000 -2512.53025 0.00000 DYNA PRESS> 0.00000 -1924.76165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409200 UPDECI: Nonbond update at step 409220 UPDECI: Nonbond update at step 409240 UPDECI: Nonbond update at step 409260 UPDECI: Nonbond update at step 409280 DYNA> 409300 818.60000 -3793.83069 2080.57741 -5874.40810 304.93496 DYNA PROP> 21.28587 -3772.69672 2139.00140 21.13397 2708.41546 DYNA INTERN> 648.05562 946.84753 0.00000 375.70918 293.89354 DYNA EXTERN> -1883.18143 -3747.05266 0.00000 -2508.67987 0.00000 DYNA PRESS> 0.00000 -1805.61031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409300 UPDECI: Nonbond update at step 409320 UPDECI: Nonbond update at step 409340 UPDECI: Nonbond update at step 409360 UPDECI: Nonbond update at step 409380 DYNA> 409400 818.80000 -3790.61388 1988.58017 -5779.19404 291.45160 DYNA PROP> 21.79345 -3773.09939 2049.77950 17.51449 701.49742 DYNA INTERN> 687.17881 952.25470 0.00000 381.36601 304.90933 DYNA EXTERN> -1886.42779 -3704.56002 0.00000 -2513.91507 0.00000 DYNA PRESS> 0.00000 -467.66494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 409400 818.80000 -3790.61388 1988.58017 -5779.19404 291.45160 DYNA PROP> 21.79345 -3771.25498 2049.77950 19.35889 701.49742 DYNA INTERN> 687.17881 952.25470 0.00000 381.36601 304.90933 DYNA EXTERN> -1886.42779 -3704.56002 0.00000 -2513.91507 0.00000 DYNA PRESS> 0.00000 -467.66494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409400 UPDECI: Nonbond update at step 409420 UPDECI: Nonbond update at step 409440 UPDECI: Nonbond update at step 409460 UPDECI: Nonbond update at step 409480 DYNA> 409500 819.00000 -3793.70442 2063.19242 -5856.89684 302.38697 DYNA PROP> 21.43426 -3772.96225 2122.29139 20.74217 1956.61760 DYNA INTERN> 655.28686 923.71962 0.00000 373.50039 287.43421 DYNA EXTERN> -1888.89312 -3695.48797 0.00000 -2512.45682 0.00000 DYNA PRESS> 0.00000 -1304.41173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409500 UPDECI: Nonbond update at step 409520 UPDECI: Nonbond update at step 409540 UPDECI: Nonbond update at step 409560 UPDECI: Nonbond update at step 409580 DYNA> 409600 819.20000 -3792.01730 2030.47869 -5822.49599 297.59236 DYNA PROP> 21.62139 -3772.71534 2090.42099 19.30196 1620.48141 DYNA INTERN> 695.71935 927.67452 0.00000 365.62294 314.00608 DYNA EXTERN> -1872.95385 -3733.43737 0.00000 -2519.12766 0.00000 DYNA PRESS> 0.00000 -1080.32094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 409600 819.20000 -3792.01730 2030.47869 -5822.49599 297.59236 DYNA PROP> 21.62139 -3772.50461 2090.42099 19.51269 1620.48141 DYNA INTERN> 695.71935 927.67452 0.00000 365.62294 314.00608 DYNA EXTERN> -1872.95385 -3733.43737 0.00000 -2519.12766 0.00000 DYNA PRESS> 0.00000 -1080.32094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409600 UPDECI: Nonbond update at step 409620 UPDECI: Nonbond update at step 409640 UPDECI: Nonbond update at step 409660 UPDECI: Nonbond update at step 409680 DYNA> 409700 819.40000 -3792.60410 2048.18526 -5840.78936 300.18748 DYNA PROP> 21.59445 -3772.90935 2108.00460 19.69474 3120.71308 DYNA INTERN> 676.42366 952.33301 0.00000 385.97450 298.72361 DYNA EXTERN> -1905.95781 -3721.40709 0.00000 -2526.87923 0.00000 DYNA PRESS> 0.00000 -2080.47538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409700 UPDECI: Nonbond update at step 409720 UPDECI: Nonbond update at step 409740 UPDECI: Nonbond update at step 409760 UPDECI: Nonbond update at step 409780 DYNA> 409800 819.60000 -3793.71951 2073.26246 -5866.98196 303.86286 DYNA PROP> 21.15362 -3772.79968 2131.93506 20.91983 3462.67569 DYNA INTERN> 663.35183 937.64712 0.00000 365.53446 314.40484 DYNA EXTERN> -1884.12560 -3733.49594 0.00000 -2530.29868 0.00000 DYNA PRESS> 0.00000 -2308.45046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 409800 819.60000 -3793.71951 2073.26246 -5866.98196 303.86286 DYNA PROP> 21.15362 -3779.17355 2131.93506 14.54596 3462.67569 DYNA INTERN> 663.35183 937.64712 0.00000 365.53446 314.40484 DYNA EXTERN> -1884.12560 -3733.49594 0.00000 -2530.29868 0.00000 DYNA PRESS> 0.00000 -2308.45046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409800 UPDECI: Nonbond update at step 409820 UPDECI: Nonbond update at step 409840 UPDECI: Nonbond update at step 409860 UPDECI: Nonbond update at step 409880 DYNA> 409900 819.80000 -3792.36586 2053.43877 -5845.80463 300.95745 DYNA PROP> 21.31181 -3772.71170 2112.29279 19.65416 1279.39000 DYNA INTERN> 644.53555 920.36437 0.00000 381.26581 301.72558 DYNA EXTERN> -1885.07236 -3686.52554 0.00000 -2522.09804 0.00000 DYNA PRESS> 0.00000 -852.92667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 409900 UPDECI: Nonbond update at step 409920 UPDECI: Nonbond update at step 409940 UPDECI: Nonbond update at step 409960 UPDECI: Nonbond update at step 409980 DYNA> 410000 820.00000 -3790.80013 2046.95900 -5837.75913 300.00775 DYNA PROP> 21.70971 -3771.98689 2107.43970 18.81324 2646.24293 DYNA INTERN> 685.80018 944.21405 0.00000 386.36249 287.39410 DYNA EXTERN> -1873.89628 -3749.96518 0.00000 -2517.66849 0.00000 DYNA PRESS> 0.00000 -1764.16196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 820.00000 -3792.55591 2034.59495 -5827.15086 298.19565 AVER PROP> 21.42271 -3772.74551 2094.01435 19.81040 2080.07092 AVER INTERN> 672.43981 939.66372 0.00000 373.93964 302.04717 AVER EXTERN> -1871.70324 -3725.12054 0.00000 -2518.41742 0.00000 AVER PRESS> 0.00000 -1386.71395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 820.00000 1.28121 25.01232 25.84057 3.66587 FLUC PROP> 0.25673 0.33262 24.23796 1.36405 775.37381 FLUC INTERN> 18.87361 20.31399 0.00000 11.79596 12.94859 FLUC EXTERN> 21.88550 21.57356 0.00000 7.50684 0.00000 FLUC PRESS> 0.00000 516.91587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.45242746E-04 4.45242746E-04 E AT STEP 0 : -3772.9684 -3772.9684 CORR. COEFFICIENT : 0.38641453 0.38641453 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 410000 820.00000 -3790.80013 2046.95900 -5837.75913 300.00775 DYNA PROP> 21.70971 -3764.91010 2107.43970 25.89003 2646.24293 DYNA INTERN> 685.80018 944.21405 0.00000 386.36249 287.39410 DYNA EXTERN> -1873.89628 -3749.96518 0.00000 -2517.66849 0.00000 DYNA PRESS> 0.00000 -1764.16196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410000 UPDECI: Nonbond update at step 410020 UPDECI: Nonbond update at step 410040 UPDECI: Nonbond update at step 410060 UPDECI: Nonbond update at step 410080 DYNA> 410100 820.20000 -3791.93559 2051.50842 -5843.44401 300.67453 DYNA PROP> 21.32220 -3771.07167 2109.93903 20.86392 1938.54142 DYNA INTERN> 693.72148 924.21257 0.00000 375.61203 294.20593 DYNA EXTERN> -1871.69522 -3745.40734 0.00000 -2514.09347 0.00000 DYNA PRESS> 0.00000 -1292.36095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410100 UPDECI: Nonbond update at step 410120 UPDECI: Nonbond update at step 410140 UPDECI: Nonbond update at step 410160 UPDECI: Nonbond update at step 410180 DYNA> 410200 820.40000 -3791.88721 2077.28925 -5869.17646 304.45304 DYNA PROP> 21.31511 -3771.31457 2135.83567 20.57263 1243.30844 DYNA INTERN> 659.39456 899.34249 0.00000 363.85763 310.50267 DYNA EXTERN> -1832.74063 -3755.97698 0.00000 -2513.55619 0.00000 DYNA PRESS> 0.00000 -828.87229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 410200 820.40000 -3791.88721 2077.28925 -5869.17646 304.45304 DYNA PROP> 21.31511 -3777.39394 2135.83567 14.49327 1243.30844 DYNA INTERN> 659.39456 899.34249 0.00000 363.85763 310.50267 DYNA EXTERN> -1832.74063 -3755.97698 0.00000 -2513.55619 0.00000 DYNA PRESS> 0.00000 -828.87229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410200 UPDECI: Nonbond update at step 410220 UPDECI: Nonbond update at step 410240 UPDECI: Nonbond update at step 410260 UPDECI: Nonbond update at step 410280 DYNA> 410300 820.60000 -3788.22115 1990.42913 -5778.65029 291.72259 DYNA PROP> 21.81849 -3771.28500 2052.22782 16.93615 2001.07209 DYNA INTERN> 688.84539 960.01990 0.00000 379.72352 313.06984 DYNA EXTERN> -1883.51256 -3722.23661 0.00000 -2514.55976 0.00000 DYNA PRESS> 0.00000 -1334.04806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410300 UPDECI: Nonbond update at step 410320 UPDECI: Nonbond update at step 410340 UPDECI: Nonbond update at step 410360 UPDECI: Nonbond update at step 410380 DYNA> 410400 820.80000 -3789.83511 2043.21121 -5833.04631 299.45847 DYNA PROP> 21.62498 -3771.44023 2103.66790 18.39488 3202.53683 DYNA INTERN> 694.91714 919.36738 0.00000 395.25329 292.44172 DYNA EXTERN> -1893.26694 -3731.00138 0.00000 -2510.75752 0.00000 DYNA PRESS> 0.00000 -2135.02455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 410400 820.80000 -3789.83511 2043.21121 -5833.04631 299.45847 DYNA PROP> 21.62498 -3778.73259 2103.66790 11.10251 3202.53683 DYNA INTERN> 694.91714 919.36738 0.00000 395.25329 292.44172 DYNA EXTERN> -1893.26694 -3731.00138 0.00000 -2510.75752 0.00000 DYNA PRESS> 0.00000 -2135.02455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410400 UPDECI: Nonbond update at step 410420 UPDECI: Nonbond update at step 410440 UPDECI: Nonbond update at step 410460 UPDECI: Nonbond update at step 410480 DYNA> 410500 821.00000 -3790.62551 2002.84195 -5793.46746 293.54184 DYNA PROP> 21.51360 -3772.53414 2063.72970 18.09137 2910.21992 DYNA INTERN> 662.31032 941.57083 0.00000 398.83332 292.79008 DYNA EXTERN> -1880.94127 -3680.31703 0.00000 -2527.71372 0.00000 DYNA PRESS> 0.00000 -1940.14661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410500 UPDECI: Nonbond update at step 410520 UPDECI: Nonbond update at step 410540 UPDECI: Nonbond update at step 410560 UPDECI: Nonbond update at step 410580 DYNA> 410600 821.20000 -3792.27887 2054.72963 -5847.00850 301.14664 DYNA PROP> 21.29515 -3771.69383 2113.57773 20.58503 3083.70087 DYNA INTERN> 664.91046 925.71033 0.00000 358.81475 305.28053 DYNA EXTERN> -1890.95178 -3690.95295 0.00000 -2519.81984 0.00000 DYNA PRESS> 0.00000 -2055.80058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 410600 821.20000 -3792.27887 2054.72963 -5847.00850 301.14664 DYNA PROP> 21.29515 -3772.97849 2113.57773 19.30038 3083.70087 DYNA INTERN> 664.91046 925.71033 0.00000 358.81475 305.28053 DYNA EXTERN> -1890.95178 -3690.95295 0.00000 -2519.81984 0.00000 DYNA PRESS> 0.00000 -2055.80058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410600 UPDECI: Nonbond update at step 410620 UPDECI: Nonbond update at step 410640 UPDECI: Nonbond update at step 410660 UPDECI: Nonbond update at step 410680 DYNA> 410700 821.40000 -3790.33614 2008.50189 -5798.83803 294.37138 DYNA PROP> 21.52019 -3771.51456 2068.65331 18.82158 1433.61146 DYNA INTERN> 679.31742 924.03953 0.00000 381.71914 292.89038 DYNA EXTERN> -1849.99585 -3709.77027 0.00000 -2517.03839 0.00000 DYNA PRESS> 0.00000 -955.74097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410700 UPDECI: Nonbond update at step 410720 UPDECI: Nonbond update at step 410740 UPDECI: Nonbond update at step 410760 UPDECI: Nonbond update at step 410780 DYNA> 410800 821.60000 -3790.93934 2017.04999 -5807.98933 295.62421 DYNA PROP> 21.45231 -3771.03222 2076.28118 19.90712 2006.73872 DYNA INTERN> 672.10985 930.18901 0.00000 384.17210 302.35276 DYNA EXTERN> -1845.51666 -3741.88631 0.00000 -2509.41008 0.00000 DYNA PRESS> 0.00000 -1337.82581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 410800 821.60000 -3790.93934 2017.04999 -5807.98933 295.62421 DYNA PROP> 21.45231 -3767.74260 2076.28118 23.19674 2006.73872 DYNA INTERN> 672.10985 930.18901 0.00000 384.17210 302.35276 DYNA EXTERN> -1845.51666 -3741.88631 0.00000 -2509.41008 0.00000 DYNA PRESS> 0.00000 -1337.82581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410800 UPDECI: Nonbond update at step 410820 UPDECI: Nonbond update at step 410840 UPDECI: Nonbond update at step 410860 UPDECI: Nonbond update at step 410880 DYNA> 410900 821.80000 -3790.21279 2022.47910 -5812.69189 296.41992 DYNA PROP> 21.37805 -3771.60689 2082.26353 18.60591 2758.49528 DYNA INTERN> 681.82957 941.01699 0.00000 377.67715 306.89601 DYNA EXTERN> -1887.78948 -3710.79466 0.00000 -2521.52747 0.00000 DYNA PRESS> 0.00000 -1838.99685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410900 UPDECI: Nonbond update at step 410920 UPDECI: Nonbond update at step 410940 UPDECI: Nonbond update at step 410960 UPDECI: Nonbond update at step 410980 DYNA> 411000 822.00000 -3792.60350 2032.83140 -5825.43491 297.93718 DYNA PROP> 21.24030 -3771.76554 2090.71488 20.83796 1709.79322 DYNA INTERN> 665.73730 949.11279 0.00000 375.45659 296.97351 DYNA EXTERN> -1855.19763 -3731.94591 0.00000 -2525.57156 0.00000 DYNA PRESS> 0.00000 -1139.86215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 822.00000 -3791.20341 2031.77963 -5822.98304 297.78303 AVER PROP> 21.41641 -3771.47142 2090.97749 19.73199 2055.01188 AVER INTERN> 672.71353 935.21619 0.00000 379.24604 302.49529 AVER EXTERN> -1868.52731 -3728.25853 0.00000 -2515.86824 0.00000 AVER PRESS> 0.00000 -1370.00792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 822.00000 1.16036 25.34917 25.95799 3.71524 FLUC PROP> 0.22553 0.40340 24.68929 1.19023 678.17182 FLUC INTERN> 18.13878 20.22773 0.00000 12.80245 12.35962 FLUC EXTERN> 18.36813 19.54019 0.00000 6.42721 0.00000 FLUC PRESS> 0.00000 452.11454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.12991414E-04 -3.12991414E-04 E AT STEP 0 : -3771.3148 -3771.3148 CORR. COEFFICIENT : -0.22397595 -0.22397595 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 411000 822.00000 -3792.60350 2032.83140 -5825.43491 297.93718 DYNA PROP> 21.24030 -3773.87300 2090.71488 18.73051 1709.79322 DYNA INTERN> 665.73730 949.11279 0.00000 375.45659 296.97351 DYNA EXTERN> -1855.19763 -3731.94591 0.00000 -2525.57156 0.00000 DYNA PRESS> 0.00000 -1139.86215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411000 UPDECI: Nonbond update at step 411020 UPDECI: Nonbond update at step 411040 UPDECI: Nonbond update at step 411060 UPDECI: Nonbond update at step 411080 DYNA> 411100 822.20000 -3790.78777 2016.91890 -5807.70666 295.60500 DYNA PROP> 21.33272 -3771.50478 2075.98611 19.28298 1244.79452 DYNA INTERN> 642.90620 959.75440 0.00000 402.07603 315.63063 DYNA EXTERN> -1875.94578 -3721.24053 0.00000 -2530.88761 0.00000 DYNA PRESS> 0.00000 -829.86301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411100 UPDECI: Nonbond update at step 411120 UPDECI: Nonbond update at step 411140 UPDECI: Nonbond update at step 411160 UPDECI: Nonbond update at step 411180 DYNA> 411200 822.40000 -3791.74482 2041.22433 -5832.96915 299.16727 DYNA PROP> 21.24009 -3771.89715 2099.46586 19.84768 1721.64456 DYNA INTERN> 646.96280 948.73705 0.00000 363.59059 293.03206 DYNA EXTERN> -1847.78783 -3704.64911 0.00000 -2532.85470 0.00000 DYNA PRESS> 0.00000 -1147.76304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 411200 822.40000 -3791.74482 2041.22433 -5832.96915 299.16727 DYNA PROP> 21.24009 -3770.34193 2099.46586 21.40290 1721.64456 DYNA INTERN> 646.96280 948.73705 0.00000 363.59059 293.03206 DYNA EXTERN> -1847.78783 -3704.64911 0.00000 -2532.85470 0.00000 DYNA PRESS> 0.00000 -1147.76304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411200 UPDECI: Nonbond update at step 411220 UPDECI: Nonbond update at step 411240 UPDECI: Nonbond update at step 411260 UPDECI: Nonbond update at step 411280 DYNA> 411300 822.60000 -3790.15408 2047.17132 -5837.32540 300.03887 DYNA PROP> 21.67194 -3771.94264 2107.68102 18.21144 3422.35567 DYNA INTERN> 699.33585 929.84341 0.00000 366.24380 304.13316 DYNA EXTERN> -1842.92207 -3770.21688 0.00000 -2523.74267 0.00000 DYNA PRESS> 0.00000 -2281.57045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411300 UPDECI: Nonbond update at step 411320 UPDECI: Nonbond update at step 411340 UPDECI: Nonbond update at step 411360 UPDECI: Nonbond update at step 411380 DYNA> 411400 822.80000 -3790.73855 2047.25444 -5837.99299 300.05106 DYNA PROP> 21.27666 -3770.94472 2106.52745 19.79383 2102.04620 DYNA INTERN> 651.16956 944.03821 0.00000 368.84810 324.31135 DYNA EXTERN> -1892.35140 -3707.78762 0.00000 -2526.22119 0.00000 DYNA PRESS> 0.00000 -1401.36413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 411400 822.80000 -3790.73855 2047.25444 -5837.99299 300.05106 DYNA PROP> 21.27666 -3766.21014 2106.52745 24.52841 2102.04620 DYNA INTERN> 651.16956 944.03821 0.00000 368.84810 324.31135 DYNA EXTERN> -1892.35140 -3707.78762 0.00000 -2526.22119 0.00000 DYNA PRESS> 0.00000 -1401.36413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411400 UPDECI: Nonbond update at step 411420 UPDECI: Nonbond update at step 411440 UPDECI: Nonbond update at step 411460 UPDECI: Nonbond update at step 411480 DYNA> 411500 823.00000 -3790.18799 2022.65503 -5812.84302 296.44570 DYNA PROP> 21.06566 -3770.47226 2081.29234 19.71573 2862.64078 DYNA INTERN> 644.58588 963.86116 0.00000 389.16233 311.85641 DYNA EXTERN> -1853.00883 -3750.92028 0.00000 -2518.37970 0.00000 DYNA PRESS> 0.00000 -1908.42718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411500 UPDECI: Nonbond update at step 411520 UPDECI: Nonbond update at step 411540 UPDECI: Nonbond update at step 411560 UPDECI: Nonbond update at step 411580 DYNA> 411600 823.20000 -3790.45816 2032.66628 -5823.12444 297.91298 DYNA PROP> 21.08193 -3769.64150 2090.15510 20.81665 900.78518 DYNA INTERN> 655.81953 920.36850 0.00000 363.63587 308.86559 DYNA EXTERN> -1834.43898 -3726.82160 0.00000 -2510.55336 0.00000 DYNA PRESS> 0.00000 -600.52345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 411600 823.20000 -3790.45816 2032.66628 -5823.12444 297.91298 DYNA PROP> 21.08193 -3773.32039 2090.15510 17.13776 900.78518 DYNA INTERN> 655.81953 920.36850 0.00000 363.63587 308.86559 DYNA EXTERN> -1834.43898 -3726.82160 0.00000 -2510.55336 0.00000 DYNA PRESS> 0.00000 -600.52345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411600 UPDECI: Nonbond update at step 411620 UPDECI: Nonbond update at step 411640 UPDECI: Nonbond update at step 411660 UPDECI: Nonbond update at step 411680 DYNA> 411700 823.40000 -3788.33672 2040.99100 -5829.32772 299.13307 DYNA PROP> 21.14345 -3769.56345 2099.69357 18.77327 901.77680 DYNA INTERN> 632.24776 944.80462 0.00000 390.81184 315.98078 DYNA EXTERN> -1898.01191 -3701.86740 0.00000 -2513.29342 0.00000 DYNA PRESS> 0.00000 -601.18454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411700 UPDECI: Nonbond update at step 411720 UPDECI: Nonbond update at step 411740 UPDECI: Nonbond update at step 411760 UPDECI: Nonbond update at step 411780 DYNA> 411800 823.60000 -3788.77355 2046.37736 -5835.15091 299.92251 DYNA PROP> 21.29083 -3769.13893 2105.06900 19.63462 2191.33884 DYNA INTERN> 662.81187 961.23662 0.00000 363.17492 298.94735 DYNA EXTERN> -1880.68895 -3747.33003 0.00000 -2493.30269 0.00000 DYNA PRESS> 0.00000 -1460.89256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 411800 823.60000 -3788.77355 2046.37736 -5835.15091 299.92251 DYNA PROP> 21.29083 -3768.71694 2105.06900 20.05661 2191.33884 DYNA INTERN> 662.81187 961.23662 0.00000 363.17492 298.94735 DYNA EXTERN> -1880.68895 -3747.33003 0.00000 -2493.30269 0.00000 DYNA PRESS> 0.00000 -1460.89256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411800 UPDECI: Nonbond update at step 411820 UPDECI: Nonbond update at step 411840 UPDECI: Nonbond update at step 411860 UPDECI: Nonbond update at step 411880 DYNA> 411900 823.80000 -3787.66640 2041.78931 -5829.45571 299.25007 DYNA PROP> 21.31686 -3768.98155 2101.16531 18.68485 379.20850 DYNA INTERN> 652.13248 928.26561 0.00000 373.90593 303.58074 DYNA EXTERN> -1855.12623 -3736.22396 0.00000 -2495.99029 0.00000 DYNA PRESS> 0.00000 -252.80567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 411900 UPDECI: Nonbond update at step 411920 UPDECI: Nonbond update at step 411940 UPDECI: Nonbond update at step 411960 UPDECI: Nonbond update at step 411980 DYNA> 412000 824.00000 -3790.13699 2073.27830 -5863.41529 303.86518 DYNA PROP> 20.84030 -3768.81082 2129.46492 21.32617 2450.40478 DYNA INTERN> 650.04235 927.94640 0.00000 378.78428 335.55337 DYNA EXTERN> -1894.17401 -3746.20997 0.00000 -2515.35771 0.00000 DYNA PRESS> 0.00000 -1633.60318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 824.00000 -3790.03193 2037.30083 -5827.33277 298.59223 AVER PROP> 21.27036 -3770.44817 2096.04872 19.58376 2078.00069 AVER INTERN> 665.06945 944.91585 0.00000 374.91796 306.76147 AVER EXTERN> -1870.73417 -3730.68421 0.00000 -2517.57913 0.00000 AVER PRESS> 0.00000 -1385.33379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 824.00000 1.63718 24.70862 25.20487 3.62136 FLUC PROP> 0.22102 1.20399 24.05727 1.15879 777.49219 FLUC INTERN> 17.14796 20.94571 0.00000 15.36715 11.80877 FLUC EXTERN> 17.86994 19.04928 0.00000 13.18703 0.00000 FLUC PRESS> 0.00000 518.32813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.94963124E-03 3.94963124E-03 E AT STEP 0 : -3772.4250 -3772.4250 CORR. COEFFICIENT : 0.94698644 0.94698644 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 412000 824.00000 -3790.13699 2073.27830 -5863.41529 303.86518 DYNA PROP> 20.84030 -3767.79884 2129.46492 22.33815 2450.40478 DYNA INTERN> 650.04235 927.94640 0.00000 378.78428 335.55337 DYNA EXTERN> -1894.17401 -3746.20997 0.00000 -2515.35771 0.00000 DYNA PRESS> 0.00000 -1633.60318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412000 UPDECI: Nonbond update at step 412020 UPDECI: Nonbond update at step 412040 UPDECI: Nonbond update at step 412060 UPDECI: Nonbond update at step 412080 DYNA> 412100 824.20000 -3787.30322 2025.32012 -5812.62335 296.83630 DYNA PROP> 21.32366 -3769.35110 2084.58881 17.95212 2416.31135 DYNA INTERN> 658.44591 996.61403 0.00000 403.01300 302.98398 DYNA EXTERN> -1910.47064 -3737.53178 0.00000 -2525.67784 0.00000 DYNA PRESS> 0.00000 -1610.87423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412100 UPDECI: Nonbond update at step 412120 UPDECI: Nonbond update at step 412140 UPDECI: Nonbond update at step 412160 UPDECI: Nonbond update at step 412180 DYNA> 412200 824.40000 -3788.74100 2047.96116 -5836.70216 300.15463 DYNA PROP> 21.35819 -3769.26387 2106.61380 19.47713 3600.45415 DYNA INTERN> 706.11031 903.88719 0.00000 371.68302 309.99452 DYNA EXTERN> -1877.54487 -3715.41876 0.00000 -2535.41358 0.00000 DYNA PRESS> 0.00000 -2400.30276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 412200 824.40000 -3788.74100 2047.96116 -5836.70216 300.15463 DYNA PROP> 21.35819 -3767.47600 2106.61380 21.26500 3600.45415 DYNA INTERN> 706.11031 903.88719 0.00000 371.68302 309.99452 DYNA EXTERN> -1877.54487 -3715.41876 0.00000 -2535.41358 0.00000 DYNA PRESS> 0.00000 -2400.30276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412200 UPDECI: Nonbond update at step 412220 UPDECI: Nonbond update at step 412240 UPDECI: Nonbond update at step 412260 UPDECI: Nonbond update at step 412280 DYNA> 412300 824.60000 -3788.07088 2026.33128 -5814.40216 296.98450 DYNA PROP> 21.60924 -3770.09264 2086.22558 17.97823 2287.40984 DYNA INTERN> 695.53191 935.39657 0.00000 385.07494 293.03543 DYNA EXTERN> -1869.94796 -3712.84455 0.00000 -2540.64850 0.00000 DYNA PRESS> 0.00000 -1524.93989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412300 UPDECI: Nonbond update at step 412320 UPDECI: Nonbond update at step 412340 UPDECI: Nonbond update at step 412360 UPDECI: Nonbond update at step 412380 DYNA> 412400 824.80000 -3789.13510 2027.28120 -5816.41630 297.12372 DYNA PROP> 21.39420 -3770.42181 2086.36638 18.71329 1407.69734 DYNA INTERN> 685.16455 943.25972 0.00000 378.18250 313.96717 DYNA EXTERN> -1847.01845 -3753.68425 0.00000 -2536.28754 0.00000 DYNA PRESS> 0.00000 -938.46489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 412400 824.80000 -3789.13510 2027.28120 -5816.41630 297.12372 DYNA PROP> 21.39420 -3765.16636 2086.36638 23.96874 1407.69734 DYNA INTERN> 685.16455 943.25972 0.00000 378.18250 313.96717 DYNA EXTERN> -1847.01845 -3753.68425 0.00000 -2536.28754 0.00000 DYNA PRESS> 0.00000 -938.46489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412400 UPDECI: Nonbond update at step 412420 UPDECI: Nonbond update at step 412440 UPDECI: Nonbond update at step 412460 UPDECI: Nonbond update at step 412480 DYNA> 412500 825.00000 -3791.07055 2073.10942 -5864.17997 303.84043 DYNA PROP> 21.10986 -3769.45055 2130.34916 21.62000 3979.53825 DYNA INTERN> 677.63465 892.84243 0.00000 372.74112 299.85844 DYNA EXTERN> -1853.35544 -3720.26627 0.00000 -2533.63491 0.00000 DYNA PRESS> 0.00000 -2653.02550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412500 UPDECI: Nonbond update at step 412520 UPDECI: Nonbond update at step 412540 UPDECI: Nonbond update at step 412560 UPDECI: Nonbond update at step 412580 DYNA> 412600 825.20000 -3789.37411 2064.01513 -5853.38924 302.50755 DYNA PROP> 21.43555 -3769.76975 2123.59187 19.60436 2401.58801 DYNA INTERN> 677.04841 928.75818 0.00000 375.82062 288.51239 DYNA EXTERN> -1871.54763 -3713.75905 0.00000 -2538.22215 0.00000 DYNA PRESS> 0.00000 -1601.05867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 412600 825.20000 -3789.37411 2064.01513 -5853.38924 302.50755 DYNA PROP> 21.43555 -3765.66097 2123.59187 23.71315 2401.58801 DYNA INTERN> 677.04841 928.75818 0.00000 375.82062 288.51239 DYNA EXTERN> -1871.54763 -3713.75905 0.00000 -2538.22215 0.00000 DYNA PRESS> 0.00000 -1601.05867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412600 UPDECI: Nonbond update at step 412620 UPDECI: Nonbond update at step 412640 UPDECI: Nonbond update at step 412660 UPDECI: Nonbond update at step 412680 DYNA> 412700 825.40000 -3788.01272 2020.39953 -5808.41226 296.11513 DYNA PROP> 21.74383 -3770.22766 2081.58148 17.78506 1919.41305 DYNA INTERN> 707.86371 957.52309 0.00000 360.50456 274.94267 DYNA EXTERN> -1854.87537 -3726.34949 0.00000 -2528.02142 0.00000 DYNA PRESS> 0.00000 -1279.60870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412700 UPDECI: Nonbond update at step 412720 UPDECI: Nonbond update at step 412740 UPDECI: Nonbond update at step 412760 UPDECI: Nonbond update at step 412780 DYNA> 412800 825.60000 -3789.32364 2019.29613 -5808.61977 295.95341 DYNA PROP> 21.22223 -3769.58418 2078.88086 19.73946 640.90716 DYNA INTERN> 651.96833 939.33992 0.00000 369.45205 321.19115 DYNA EXTERN> -1833.04926 -3747.04177 0.00000 -2510.48020 0.00000 DYNA PRESS> 0.00000 -427.27144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 412800 825.60000 -3789.32364 2019.29613 -5808.61977 295.95341 DYNA PROP> 21.22223 -3769.18791 2078.88086 20.13573 640.90716 DYNA INTERN> 651.96833 939.33992 0.00000 369.45205 321.19115 DYNA EXTERN> -1833.04926 -3747.04177 0.00000 -2510.48020 0.00000 DYNA PRESS> 0.00000 -427.27144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412800 UPDECI: Nonbond update at step 412820 UPDECI: Nonbond update at step 412840 UPDECI: Nonbond update at step 412860 UPDECI: Nonbond update at step 412880 DYNA> 412900 825.80000 -3787.19306 2043.33939 -5830.53245 299.47725 DYNA PROP> 21.60735 -3767.71068 2103.29480 19.48238 1490.03375 DYNA INTERN> 686.33004 920.29402 0.00000 356.40319 316.62408 DYNA EXTERN> -1848.70528 -3764.98564 0.00000 -2496.49285 0.00000 DYNA PRESS> 0.00000 -993.35583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 412900 UPDECI: Nonbond update at step 412920 UPDECI: Nonbond update at step 412940 UPDECI: Nonbond update at step 412960 UPDECI: Nonbond update at step 412980 DYNA> 413000 826.00000 -3786.56613 2041.40774 -5827.97387 299.19415 DYNA PROP> 21.76876 -3767.66428 2102.04222 18.90185 3676.65076 DYNA INTERN> 717.05059 969.49102 0.00000 355.44879 296.92500 DYNA EXTERN> -1905.55576 -3746.88736 0.00000 -2514.44616 0.00000 DYNA PRESS> 0.00000 -2451.10051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 826.00000 -3789.01559 2037.84365 -5826.85924 298.67178 AVER PROP> 21.35208 -3769.37210 2096.78508 19.64349 2140.47563 AVER INTERN> 672.51249 944.02381 0.00000 380.78393 302.12625 AVER EXTERN> -1868.63582 -3733.16101 0.00000 -2524.50889 0.00000 AVER PRESS> 0.00000 -1426.98375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 826.00000 1.44860 25.78802 26.34582 3.77956 FLUC PROP> 0.24911 0.82339 25.10767 1.34359 869.92569 FLUC INTERN> 18.01007 21.39659 0.00000 13.61568 11.55877 FLUC EXTERN> 20.19641 19.40128 0.00000 13.38927 0.00000 FLUC PRESS> 0.00000 579.95046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20954233E-03 1.20954233E-03 E AT STEP 0 : -3769.9775 -3769.9775 CORR. COEFFICIENT : 0.42405876 0.42405876 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 413000 826.00000 -3786.56613 2041.40774 -5827.97387 299.19415 DYNA PROP> 21.76876 -3765.69968 2102.04222 20.86645 3676.65076 DYNA INTERN> 717.05059 969.49102 0.00000 355.44879 296.92500 DYNA EXTERN> -1905.55576 -3746.88736 0.00000 -2514.44616 0.00000 DYNA PRESS> 0.00000 -2451.10051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413000 UPDECI: Nonbond update at step 413020 UPDECI: Nonbond update at step 413040 UPDECI: Nonbond update at step 413060 UPDECI: Nonbond update at step 413080 DYNA> 413100 826.20000 -3786.57319 2089.21602 -5875.78922 306.20106 DYNA PROP> 21.17253 -3766.66782 2147.86380 19.90537 434.07145 DYNA INTERN> 662.59210 950.83715 0.00000 380.32844 280.57700 DYNA EXTERN> -1889.39047 -3763.51659 0.00000 -2497.21685 0.00000 DYNA PRESS> 0.00000 -289.38097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413100 UPDECI: Nonbond update at step 413120 UPDECI: Nonbond update at step 413140 UPDECI: Nonbond update at step 413160 UPDECI: Nonbond update at step 413180 DYNA> 413200 826.40000 -3784.65874 2018.10345 -5802.76219 295.77861 DYNA PROP> 21.78047 -3767.10938 2078.80443 17.54936 2388.38778 DYNA INTERN> 688.00838 934.99657 0.00000 388.96031 305.91413 DYNA EXTERN> -1854.33871 -3767.46492 0.00000 -2498.83796 0.00000 DYNA PRESS> 0.00000 -1592.25852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 413200 826.40000 -3784.65874 2018.10345 -5802.76219 295.77861 DYNA PROP> 21.78047 -3770.34228 2078.80443 14.31646 2388.38778 DYNA INTERN> 688.00838 934.99657 0.00000 388.96031 305.91413 DYNA EXTERN> -1854.33871 -3767.46492 0.00000 -2498.83796 0.00000 DYNA PRESS> 0.00000 -1592.25852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413200 UPDECI: Nonbond update at step 413220 UPDECI: Nonbond update at step 413240 UPDECI: Nonbond update at step 413260 UPDECI: Nonbond update at step 413280 DYNA> 413300 826.60000 -3787.59387 2041.27196 -5828.86583 299.17425 DYNA PROP> 21.31293 -3767.61977 2099.80867 19.97410 3224.15957 DYNA INTERN> 663.14989 952.77026 0.00000 354.76256 329.89617 DYNA EXTERN> -1874.25056 -3739.64826 0.00000 -2515.54589 0.00000 DYNA PRESS> 0.00000 -2149.43971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413300 UPDECI: Nonbond update at step 413320 UPDECI: Nonbond update at step 413340 UPDECI: Nonbond update at step 413360 UPDECI: Nonbond update at step 413380 DYNA> 413400 826.80000 -3788.63962 2038.95965 -5827.59928 298.83535 DYNA PROP> 20.96194 -3767.24796 2096.28356 21.39167 1852.94264 DYNA INTERN> 676.30361 922.05960 0.00000 372.46146 299.77305 DYNA EXTERN> -1831.79316 -3751.46522 0.00000 -2514.93863 0.00000 DYNA PRESS> 0.00000 -1235.29509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 413400 826.80000 -3788.63962 2038.95965 -5827.59928 298.83535 DYNA PROP> 20.96194 -3769.64334 2096.28356 18.99629 1852.94264 DYNA INTERN> 676.30361 922.05960 0.00000 372.46146 299.77305 DYNA EXTERN> -1831.79316 -3751.46522 0.00000 -2514.93863 0.00000 DYNA PRESS> 0.00000 -1235.29509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413400 UPDECI: Nonbond update at step 413420 UPDECI: Nonbond update at step 413440 UPDECI: Nonbond update at step 413460 UPDECI: Nonbond update at step 413480 DYNA> 413500 827.00000 -3788.09977 2036.65115 -5824.75092 298.49701 DYNA PROP> 21.23230 -3768.15722 2095.26015 19.94254 3451.48566 DYNA INTERN> 692.73209 962.25679 0.00000 372.66304 300.09730 DYNA EXTERN> -1876.00538 -3741.95087 0.00000 -2534.54388 0.00000 DYNA PRESS> 0.00000 -2300.99044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413500 UPDECI: Nonbond update at step 413520 UPDECI: Nonbond update at step 413540 UPDECI: Nonbond update at step 413560 UPDECI: Nonbond update at step 413580 DYNA> 413600 827.20000 -3786.99467 2031.95025 -5818.94492 297.80803 DYNA PROP> 21.60802 -3768.42983 2092.28821 18.56484 1473.91473 DYNA INTERN> 677.13573 950.74246 0.00000 344.64882 312.47693 DYNA EXTERN> -1854.73946 -3718.21016 0.00000 -2530.99923 0.00000 DYNA PRESS> 0.00000 -982.60982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 413600 827.20000 -3786.99467 2031.95025 -5818.94492 297.80803 DYNA PROP> 21.60802 -3765.81592 2092.28821 21.17875 1473.91473 DYNA INTERN> 677.13573 950.74246 0.00000 344.64882 312.47693 DYNA EXTERN> -1854.73946 -3718.21016 0.00000 -2530.99923 0.00000 DYNA PRESS> 0.00000 -982.60982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413600 UPDECI: Nonbond update at step 413620 UPDECI: Nonbond update at step 413640 UPDECI: Nonbond update at step 413660 UPDECI: Nonbond update at step 413680 DYNA> 413700 827.40000 -3787.28021 2035.68617 -5822.96638 298.35558 DYNA PROP> 21.30778 -3768.37980 2095.60394 18.90041 3012.63969 DYNA INTERN> 689.62326 961.73164 0.00000 373.43334 304.91048 DYNA EXTERN> -1904.98318 -3722.29102 0.00000 -2525.39089 0.00000 DYNA PRESS> 0.00000 -2008.42646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413700 UPDECI: Nonbond update at step 413720 UPDECI: Nonbond update at step 413740 UPDECI: Nonbond update at step 413760 UPDECI: Nonbond update at step 413780 DYNA> 413800 827.60000 -3786.36636 2009.16384 -5795.53020 294.46840 DYNA PROP> 21.72758 -3767.87964 2069.99236 18.48672 1668.15757 DYNA INTERN> 687.41413 938.24849 0.00000 380.00543 293.16329 DYNA EXTERN> -1850.91404 -3733.74486 0.00000 -2509.70264 0.00000 DYNA PRESS> 0.00000 -1112.10504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 413800 827.60000 -3786.36636 2009.16384 -5795.53020 294.46840 DYNA PROP> 21.72758 -3766.48433 2069.99236 19.88203 1668.15757 DYNA INTERN> 687.41413 938.24849 0.00000 380.00543 293.16329 DYNA EXTERN> -1850.91404 -3733.74486 0.00000 -2509.70264 0.00000 DYNA PRESS> 0.00000 -1112.10504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413800 UPDECI: Nonbond update at step 413820 UPDECI: Nonbond update at step 413840 UPDECI: Nonbond update at step 413860 UPDECI: Nonbond update at step 413880 DYNA> 413900 827.80000 -3786.54454 2032.02809 -5818.57263 297.81944 DYNA PROP> 21.62900 -3767.29874 2092.57513 19.24580 2450.36570 DYNA INTERN> 700.64609 946.29873 0.00000 360.28347 296.49423 DYNA EXTERN> -1867.15385 -3752.26462 0.00000 -2502.87669 0.00000 DYNA PRESS> 0.00000 -1633.57713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 413900 UPDECI: Nonbond update at step 413920 UPDECI: Nonbond update at step 413940 UPDECI: Nonbond update at step 413960 UPDECI: Nonbond update at step 413980 DYNA> 414000 828.00000 -3788.41530 2014.13139 -5802.54668 295.19645 DYNA PROP> 21.33906 -3768.53308 2074.03685 19.88222 2294.18521 DYNA INTERN> 671.46537 974.85559 0.00000 377.79353 305.83912 DYNA EXTERN> -1875.22928 -3730.88569 0.00000 -2526.38532 0.00000 DYNA PRESS> 0.00000 -1529.45681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 828.00000 -3787.30408 2040.48848 -5827.79256 299.05942 AVER PROP> 21.35125 -3767.58614 2099.64952 19.71793 2130.43375 AVER INTERN> 676.67757 940.32474 0.00000 375.64051 302.70916 AVER EXTERN> -1864.46880 -3743.67261 0.00000 -2515.00312 0.00000 AVER PRESS> 0.00000 -1420.28917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 828.00000 1.25439 25.55103 26.19697 3.74483 FLUC PROP> 0.21880 0.60482 24.93879 1.18462 805.80945 FLUC INTERN> 18.72430 21.02835 0.00000 11.77900 11.79857 FLUC EXTERN> 22.20173 18.73612 0.00000 12.41118 0.00000 FLUC PRESS> 0.00000 537.20630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.06863077E-03 -1.06863077E-03 E AT STEP 0 : -3767.0513 -3767.0513 CORR. COEFFICIENT : -0.51004434 -0.51004434 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 414000 828.00000 -3788.41530 2014.13139 -5802.54668 295.19645 DYNA PROP> 21.33906 -3777.60657 2074.03685 10.80873 2294.18521 DYNA INTERN> 671.46537 974.85559 0.00000 377.79353 305.83912 DYNA EXTERN> -1875.22928 -3730.88569 0.00000 -2526.38532 0.00000 DYNA PRESS> 0.00000 -1529.45681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414000 UPDECI: Nonbond update at step 414020 UPDECI: Nonbond update at step 414040 UPDECI: Nonbond update at step 414060 UPDECI: Nonbond update at step 414080 DYNA> 414100 828.20000 -3787.14836 1980.05573 -5767.20409 290.20223 DYNA PROP> 21.43450 -3767.93165 2040.78167 19.21671 1328.73775 DYNA INTERN> 681.25431 962.59851 0.00000 393.07118 312.94707 DYNA EXTERN> -1829.62899 -3777.35940 0.00000 -2510.08676 0.00000 DYNA PRESS> 0.00000 -885.82516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414100 UPDECI: Nonbond update at step 414120 UPDECI: Nonbond update at step 414140 UPDECI: Nonbond update at step 414160 UPDECI: Nonbond update at step 414180 DYNA> 414200 828.40000 -3788.31252 2038.33498 -5826.64750 298.74380 DYNA PROP> 21.18579 -3767.58976 2097.08749 20.72275 3081.89462 DYNA INTERN> 658.61954 933.56611 0.00000 396.17526 319.31657 DYNA EXTERN> -1893.46095 -3717.67517 0.00000 -2523.18886 0.00000 DYNA PRESS> 0.00000 -2054.59642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 414200 828.40000 -3788.31252 2038.33498 -5826.64750 298.74380 DYNA PROP> 21.18579 -3771.97959 2097.08749 16.33293 3081.89462 DYNA INTERN> 658.61954 933.56611 0.00000 396.17526 319.31657 DYNA EXTERN> -1893.46095 -3717.67517 0.00000 -2523.18886 0.00000 DYNA PRESS> 0.00000 -2054.59642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414200 UPDECI: Nonbond update at step 414220 UPDECI: Nonbond update at step 414240 UPDECI: Nonbond update at step 414260 UPDECI: Nonbond update at step 414280 DYNA> 414300 828.60000 -3788.99341 2057.85296 -5846.84638 301.60440 DYNA PROP> 21.21800 -3767.97582 2116.26340 21.01760 1757.63904 DYNA INTERN> 643.54045 930.04292 0.00000 385.54113 299.42589 DYNA EXTERN> -1860.66239 -3724.23000 0.00000 -2520.50437 0.00000 DYNA PRESS> 0.00000 -1171.75936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414300 UPDECI: Nonbond update at step 414320 UPDECI: Nonbond update at step 414340 UPDECI: Nonbond update at step 414360 UPDECI: Nonbond update at step 414380 DYNA> 414400 828.80000 -3787.40283 2061.39670 -5848.79953 302.12378 DYNA PROP> 21.30717 -3767.07372 2120.15176 20.32911 1519.28574 DYNA INTERN> 658.57591 932.45235 0.00000 381.66019 293.61635 DYNA EXTERN> -1838.98294 -3763.79321 0.00000 -2512.32818 0.00000 DYNA PRESS> 0.00000 -1012.85716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 414400 828.80000 -3787.40283 2061.39670 -5848.79953 302.12378 DYNA PROP> 21.30717 -3772.15151 2120.15176 15.25132 1519.28574 DYNA INTERN> 658.57591 932.45235 0.00000 381.66019 293.61635 DYNA EXTERN> -1838.98294 -3763.79321 0.00000 -2512.32818 0.00000 DYNA PRESS> 0.00000 -1012.85716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414400 UPDECI: Nonbond update at step 414420 UPDECI: Nonbond update at step 414440 UPDECI: Nonbond update at step 414460 UPDECI: Nonbond update at step 414480 DYNA> 414500 829.00000 -3785.85250 1988.45024 -5774.30274 291.43255 DYNA PROP> 21.63782 -3767.66113 2049.18163 18.19138 3082.86806 DYNA INTERN> 684.41287 991.34142 0.00000 384.76916 295.40302 DYNA EXTERN> -1879.87983 -3718.32880 0.00000 -2532.02058 0.00000 DYNA PRESS> 0.00000 -2055.24538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414500 UPDECI: Nonbond update at step 414520 UPDECI: Nonbond update at step 414540 UPDECI: Nonbond update at step 414560 UPDECI: Nonbond update at step 414580 DYNA> 414600 829.20000 -3789.55399 2060.16940 -5849.72339 301.94391 DYNA PROP> 21.12658 -3767.50447 2116.95687 22.04952 1948.04645 DYNA INTERN> 651.03547 913.40885 0.00000 389.85226 293.75411 DYNA EXTERN> -1801.17846 -3777.88263 0.00000 -2518.71300 0.00000 DYNA PRESS> 0.00000 -1298.69763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 414600 829.20000 -3789.55399 2060.16940 -5849.72339 301.94391 DYNA PROP> 21.12658 -3767.90627 2116.95687 21.64772 1948.04645 DYNA INTERN> 651.03547 913.40885 0.00000 389.85226 293.75411 DYNA EXTERN> -1801.17846 -3777.88263 0.00000 -2518.71300 0.00000 DYNA PRESS> 0.00000 -1298.69763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414600 UPDECI: Nonbond update at step 414620 UPDECI: Nonbond update at step 414640 UPDECI: Nonbond update at step 414660 UPDECI: Nonbond update at step 414680 DYNA> 414700 829.40000 -3785.58833 2031.29931 -5816.88764 297.71263 DYNA PROP> 21.77297 -3768.00516 2092.45073 17.58317 1346.96272 DYNA INTERN> 680.99805 944.50046 0.00000 401.38760 262.87872 DYNA EXTERN> -1858.80459 -3722.99754 0.00000 -2524.85034 0.00000 DYNA PRESS> 0.00000 -897.97515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414700 UPDECI: Nonbond update at step 414720 UPDECI: Nonbond update at step 414740 UPDECI: Nonbond update at step 414760 UPDECI: Nonbond update at step 414780 DYNA> 414800 829.60000 -3788.52738 2033.89022 -5822.41760 298.09236 DYNA PROP> 21.26504 -3767.89058 2092.35436 20.63680 3530.48431 DYNA INTERN> 689.76095 941.00460 0.00000 368.27430 288.16819 DYNA EXTERN> -1863.36196 -3699.04934 0.00000 -2547.21434 0.00000 DYNA PRESS> 0.00000 -2353.65621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 414800 829.60000 -3788.52738 2033.89022 -5822.41760 298.09236 DYNA PROP> 21.26504 -3768.94289 2092.35436 19.58449 3530.48431 DYNA INTERN> 689.76095 941.00460 0.00000 368.27430 288.16819 DYNA EXTERN> -1863.36196 -3699.04934 0.00000 -2547.21434 0.00000 DYNA PRESS> 0.00000 -2353.65621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414800 UPDECI: Nonbond update at step 414820 UPDECI: Nonbond update at step 414840 UPDECI: Nonbond update at step 414860 UPDECI: Nonbond update at step 414880 DYNA> 414900 829.80000 -3787.10177 2011.63096 -5798.73273 294.82998 DYNA PROP> 21.44480 -3767.81889 2070.57901 19.28288 1735.33071 DYNA INTERN> 684.35973 940.34376 0.00000 357.56363 316.80570 DYNA EXTERN> -1860.76368 -3702.70987 0.00000 -2534.33201 0.00000 DYNA PRESS> 0.00000 -1156.88714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 414900 UPDECI: Nonbond update at step 414920 UPDECI: Nonbond update at step 414940 UPDECI: Nonbond update at step 414960 UPDECI: Nonbond update at step 414980 DYNA> 415000 830.00000 -3787.44147 2052.23531 -5839.67678 300.78106 DYNA PROP> 21.15082 -3766.48236 2109.22150 20.95911 1242.27244 DYNA INTERN> 630.98007 932.56700 0.00000 379.40543 300.95486 DYNA EXTERN> -1831.04082 -3744.89320 0.00000 -2507.65012 0.00000 DYNA PRESS> 0.00000 -828.18162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 830.00000 -3787.43724 2031.12857 -5818.56581 297.68760 AVER PROP> 21.36433 -3767.66524 2090.43414 19.77199 2127.06393 AVER INTERN> 670.86593 939.07269 0.00000 379.23601 303.82353 AVER EXTERN> -1856.76472 -3729.38083 0.00000 -2525.41843 0.00000 AVER PRESS> 0.00000 -1418.04262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 830.00000 1.28058 24.87730 25.64302 3.64608 FLUC PROP> 0.24716 0.39160 24.11711 1.32154 799.94714 FLUC INTERN> 19.45871 19.60102 0.00000 12.07923 12.14040 FLUC EXTERN> 19.56993 20.69741 0.00000 9.31078 0.00000 FLUC PRESS> 0.00000 533.29809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.54561556E-04 3.54561556E-04 E AT STEP 0 : -3767.8427 -3767.8427 CORR. COEFFICIENT : 0.26137180 0.26137180 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 415000 830.00000 -3787.44147 2052.23531 -5839.67678 300.78106 DYNA PROP> 21.15082 -3769.13779 2109.22150 18.30368 1242.27244 DYNA INTERN> 630.98007 932.56700 0.00000 379.40543 300.95486 DYNA EXTERN> -1831.04082 -3744.89320 0.00000 -2507.65012 0.00000 DYNA PRESS> 0.00000 -828.18162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415000 UPDECI: Nonbond update at step 415020 UPDECI: Nonbond update at step 415040 UPDECI: Nonbond update at step 415060 UPDECI: Nonbond update at step 415080 DYNA> 415100 830.20000 -3787.94852 2051.14336 -5839.09189 300.62103 DYNA PROP> 20.97551 -3766.53922 2108.19818 21.40930 1332.69393 DYNA INTERN> 644.21293 938.83243 0.00000 378.38716 293.30930 DYNA EXTERN> -1876.45707 -3713.15575 0.00000 -2504.22088 0.00000 DYNA PRESS> 0.00000 -888.46262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415100 UPDECI: Nonbond update at step 415120 UPDECI: Nonbond update at step 415140 UPDECI: Nonbond update at step 415160 UPDECI: Nonbond update at step 415180 DYNA> 415200 830.40000 -3786.02119 2063.32971 -5849.35090 302.40709 DYNA PROP> 21.26648 -3766.18268 2121.44013 19.83851 1394.03955 DYNA INTERN> 673.73878 904.70179 0.00000 372.14091 299.75586 DYNA EXTERN> -1872.15358 -3741.61494 0.00000 -2485.91972 0.00000 DYNA PRESS> 0.00000 -929.35970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 415200 830.40000 -3786.02119 2063.32971 -5849.35090 302.40709 DYNA PROP> 21.26648 -3772.06516 2121.44013 13.95603 1394.03955 DYNA INTERN> 673.73878 904.70179 0.00000 372.14091 299.75586 DYNA EXTERN> -1872.15358 -3741.61494 0.00000 -2485.91972 0.00000 DYNA PRESS> 0.00000 -929.35970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415200 UPDECI: Nonbond update at step 415220 UPDECI: Nonbond update at step 415240 UPDECI: Nonbond update at step 415260 UPDECI: Nonbond update at step 415280 DYNA> 415300 830.60000 -3784.74720 2071.10271 -5855.84991 303.54632 DYNA PROP> 21.31645 -3764.72841 2129.60131 20.01879 815.05782 DYNA INTERN> 657.61168 940.61930 0.00000 351.40095 297.31348 DYNA EXTERN> -1854.38616 -3752.99018 0.00000 -2495.41898 0.00000 DYNA PRESS> 0.00000 -543.37188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415300 UPDECI: Nonbond update at step 415320 UPDECI: Nonbond update at step 415340 UPDECI: Nonbond update at step 415360 UPDECI: Nonbond update at step 415380 DYNA> 415400 830.80000 -3784.58676 2034.24024 -5818.82700 298.14366 DYNA PROP> 21.54647 -3765.26960 2093.49619 19.31716 2209.39878 DYNA INTERN> 688.18213 944.62404 0.00000 388.19603 281.74176 DYNA EXTERN> -1874.25715 -3736.09463 0.00000 -2511.21918 0.00000 DYNA PRESS> 0.00000 -1472.93252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 415400 830.80000 -3784.58676 2034.24024 -5818.82700 298.14366 DYNA PROP> 21.54647 -3768.19115 2093.49619 16.39562 2209.39878 DYNA INTERN> 688.18213 944.62404 0.00000 388.19603 281.74176 DYNA EXTERN> -1874.25715 -3736.09463 0.00000 -2511.21918 0.00000 DYNA PRESS> 0.00000 -1472.93252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415400 UPDECI: Nonbond update at step 415420 UPDECI: Nonbond update at step 415440 UPDECI: Nonbond update at step 415460 UPDECI: Nonbond update at step 415480 DYNA> 415500 831.00000 -3782.32116 2044.06984 -5826.39100 299.58431 DYNA PROP> 21.88462 -3765.10429 2105.45756 17.21687 2391.53469 DYNA INTERN> 703.86057 975.52472 0.00000 361.98557 278.02606 DYNA EXTERN> -1874.02508 -3765.59472 0.00000 -2506.16812 0.00000 DYNA PRESS> 0.00000 -1594.35646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415500 UPDECI: Nonbond update at step 415520 UPDECI: Nonbond update at step 415540 UPDECI: Nonbond update at step 415560 UPDECI: Nonbond update at step 415580 DYNA> 415600 831.20000 -3785.73474 2052.51826 -5838.25300 300.82254 DYNA PROP> 21.03486 -3764.82431 2109.45688 20.91043 2063.54517 DYNA INTERN> 657.81095 908.15994 0.00000 371.65431 321.66333 DYNA EXTERN> -1881.79854 -3708.76890 0.00000 -2506.97409 0.00000 DYNA PRESS> 0.00000 -1375.69678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 415600 831.20000 -3785.73474 2052.51826 -5838.25300 300.82254 DYNA PROP> 21.03486 -3767.57051 2109.45688 18.16423 2063.54517 DYNA INTERN> 657.81095 908.15994 0.00000 371.65431 321.66333 DYNA EXTERN> -1881.79854 -3708.76890 0.00000 -2506.97409 0.00000 DYNA PRESS> 0.00000 -1375.69678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415600 UPDECI: Nonbond update at step 415620 UPDECI: Nonbond update at step 415640 UPDECI: Nonbond update at step 415660 UPDECI: Nonbond update at step 415680 DYNA> 415700 831.40000 -3785.28810 2049.11043 -5834.39853 300.32307 DYNA PROP> 21.09669 -3765.46422 2106.75066 19.82388 3268.86551 DYNA INTERN> 648.12762 923.08142 0.00000 389.84427 316.05849 DYNA EXTERN> -1889.40652 -3692.24062 0.00000 -2529.86318 0.00000 DYNA PRESS> 0.00000 -2179.24367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415700 UPDECI: Nonbond update at step 415720 UPDECI: Nonbond update at step 415740 UPDECI: Nonbond update at step 415760 UPDECI: Nonbond update at step 415780 DYNA> 415800 831.60000 -3783.94797 2027.82449 -5811.77247 297.20335 DYNA PROP> 21.22724 -3765.41226 2086.04689 18.53571 2727.65539 DYNA INTERN> 674.09801 931.91398 0.00000 396.74256 322.14773 DYNA EXTERN> -1881.43434 -3732.82212 0.00000 -2522.41831 0.00000 DYNA PRESS> 0.00000 -1818.43693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 415800 831.60000 -3783.94797 2027.82449 -5811.77247 297.20335 DYNA PROP> 21.22724 -3759.11886 2086.04689 24.82911 2727.65539 DYNA INTERN> 674.09801 931.91398 0.00000 396.74256 322.14773 DYNA EXTERN> -1881.43434 -3732.82212 0.00000 -2522.41831 0.00000 DYNA PRESS> 0.00000 -1818.43693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415800 UPDECI: Nonbond update at step 415820 UPDECI: Nonbond update at step 415840 UPDECI: Nonbond update at step 415860 UPDECI: Nonbond update at step 415880 DYNA> 415900 831.80000 -3785.28831 2019.93734 -5805.22565 296.04739 DYNA PROP> 20.90554 -3765.32963 2077.35535 19.95868 1369.35102 DYNA INTERN> 662.14800 946.30680 0.00000 390.78356 309.11680 DYNA EXTERN> -1862.43730 -3738.49850 0.00000 -2512.64502 0.00000 DYNA PRESS> 0.00000 -912.90068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 415900 UPDECI: Nonbond update at step 415920 UPDECI: Nonbond update at step 415940 UPDECI: Nonbond update at step 415960 UPDECI: Nonbond update at step 415980 DYNA> 416000 832.00000 -3785.21939 2029.78427 -5815.00366 297.49058 DYNA PROP> 21.11707 -3765.63829 2088.04475 19.58110 3375.29615 DYNA INTERN> 676.92340 966.36374 0.00000 376.58580 285.73288 DYNA EXTERN> -1902.46385 -3707.87828 0.00000 -2510.26736 0.00000 DYNA PRESS> 0.00000 -2250.19744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 832.00000 -3784.96580 2042.06761 -5827.03341 299.29086 AVER PROP> 21.20464 -3765.48762 2100.50267 19.47818 2038.35923 AVER INTERN> 663.28207 940.62732 0.00000 377.25587 307.98757 AVER EXTERN> -1874.55605 -3733.37356 0.00000 -2508.25664 0.00000 AVER PRESS> 0.00000 -1358.90615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 832.00000 1.31304 25.54391 26.23028 3.74378 FLUC PROP> 0.24610 0.66919 24.92242 1.25323 774.39070 FLUC INTERN> 18.27521 21.93584 0.00000 12.96496 12.96218 FLUC EXTERN> 18.93511 20.05647 0.00000 10.10069 0.00000 FLUC PRESS> 0.00000 516.26047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.07084034E-03 1.07084034E-03 E AT STEP 0 : -3766.0236 -3766.0236 CORR. COEFFICIENT : 0.46193681 0.46193681 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 416000 832.00000 -3785.21939 2029.78427 -5815.00366 297.49058 DYNA PROP> 21.11707 -3763.50353 2088.04475 21.71586 3375.29615 DYNA INTERN> 676.92340 966.36374 0.00000 376.58580 285.73288 DYNA EXTERN> -1902.46385 -3707.87828 0.00000 -2510.26736 0.00000 DYNA PRESS> 0.00000 -2250.19744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416000 UPDECI: Nonbond update at step 416020 UPDECI: Nonbond update at step 416040 UPDECI: Nonbond update at step 416060 UPDECI: Nonbond update at step 416080 DYNA> 416100 832.20000 -3785.97953 2041.58974 -5827.56927 299.22082 DYNA PROP> 20.91042 -3766.23806 2099.23902 19.74147 947.78377 DYNA INTERN> 644.36893 959.72006 0.00000 379.64087 300.49333 DYNA EXTERN> -1872.38842 -3727.74332 0.00000 -2511.66073 0.00000 DYNA PRESS> 0.00000 -631.85585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416100 UPDECI: Nonbond update at step 416120 UPDECI: Nonbond update at step 416140 UPDECI: Nonbond update at step 416160 UPDECI: Nonbond update at step 416180 DYNA> 416200 832.40000 -3785.46986 2043.93209 -5829.40195 299.56412 DYNA PROP> 21.39116 -3767.29695 2102.72510 18.17291 3146.00187 DYNA INTERN> 670.24823 941.68727 0.00000 381.87776 332.75847 DYNA EXTERN> -1895.02591 -3722.57260 0.00000 -2538.37517 0.00000 DYNA PRESS> 0.00000 -2097.33458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 416200 832.40000 -3785.46986 2043.93209 -5829.40195 299.56412 DYNA PROP> 21.39116 -3758.63363 2102.72510 26.83623 3146.00187 DYNA INTERN> 670.24823 941.68727 0.00000 381.87776 332.75847 DYNA EXTERN> -1895.02591 -3722.57260 0.00000 -2538.37517 0.00000 DYNA PRESS> 0.00000 -2097.33458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416200 UPDECI: Nonbond update at step 416220 UPDECI: Nonbond update at step 416240 UPDECI: Nonbond update at step 416260 UPDECI: Nonbond update at step 416280 DYNA> 416300 832.60000 -3786.85749 2091.33123 -5878.18871 306.51107 DYNA PROP> 21.02257 -3767.05276 2148.95206 19.80473 1306.88296 DYNA INTERN> 649.47001 926.48998 0.00000 376.19738 305.19369 DYNA EXTERN> -1859.34680 -3754.76128 0.00000 -2521.43170 0.00000 DYNA PRESS> 0.00000 -871.25531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416300 UPDECI: Nonbond update at step 416320 UPDECI: Nonbond update at step 416340 UPDECI: Nonbond update at step 416360 UPDECI: Nonbond update at step 416380 DYNA> 416400 832.80000 -3786.62576 2050.52696 -5837.15272 300.53068 DYNA PROP> 21.21444 -3767.04000 2108.67179 19.58576 3158.51883 DYNA INTERN> 687.84720 920.18909 0.00000 385.02175 304.97762 DYNA EXTERN> -1878.52134 -3724.57649 0.00000 -2532.09055 0.00000 DYNA PRESS> 0.00000 -2105.67922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 416400 832.80000 -3786.62576 2050.52696 -5837.15272 300.53068 DYNA PROP> 21.21444 -3767.89671 2108.67179 18.72905 3158.51883 DYNA INTERN> 687.84720 920.18909 0.00000 385.02175 304.97762 DYNA EXTERN> -1878.52134 -3724.57649 0.00000 -2532.09055 0.00000 DYNA PRESS> 0.00000 -2105.67922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416400 UPDECI: Nonbond update at step 416420 UPDECI: Nonbond update at step 416440 UPDECI: Nonbond update at step 416460 UPDECI: Nonbond update at step 416480 DYNA> 416500 833.00000 -3786.88282 2056.41395 -5843.29677 301.39350 DYNA PROP> 21.33052 -3767.20844 2114.84767 19.67439 2819.34054 DYNA INTERN> 663.81492 969.90086 0.00000 356.65718 298.82176 DYNA EXTERN> -1860.77663 -3740.41345 0.00000 -2531.30141 0.00000 DYNA PRESS> 0.00000 -1879.56036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416500 UPDECI: Nonbond update at step 416520 UPDECI: Nonbond update at step 416540 UPDECI: Nonbond update at step 416560 UPDECI: Nonbond update at step 416580 DYNA> 416600 833.20000 -3786.50377 2037.78863 -5824.29241 298.66372 DYNA PROP> 20.99512 -3767.04645 2095.52442 19.45733 1598.76765 DYNA INTERN> 639.69553 950.77882 0.00000 381.82103 330.93699 DYNA EXTERN> -1876.69221 -3720.28767 0.00000 -2530.54489 0.00000 DYNA PRESS> 0.00000 -1065.84510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 416600 833.20000 -3786.50377 2037.78863 -5824.29241 298.66372 DYNA PROP> 20.99512 -3765.72188 2095.52442 20.78190 1598.76765 DYNA INTERN> 639.69553 950.77882 0.00000 381.82103 330.93699 DYNA EXTERN> -1876.69221 -3720.28767 0.00000 -2530.54489 0.00000 DYNA PRESS> 0.00000 -1065.84510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416600 UPDECI: Nonbond update at step 416620 UPDECI: Nonbond update at step 416640 UPDECI: Nonbond update at step 416660 UPDECI: Nonbond update at step 416680 DYNA> 416700 833.40000 -3787.10099 2044.20819 -5831.30918 299.60459 DYNA PROP> 21.17779 -3767.47444 2102.60296 19.62655 1507.47402 DYNA INTERN> 647.14153 926.03429 0.00000 380.85612 322.08434 DYNA EXTERN> -1842.22820 -3737.48976 0.00000 -2527.70749 0.00000 DYNA PRESS> 0.00000 -1004.98268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416700 UPDECI: Nonbond update at step 416720 UPDECI: Nonbond update at step 416740 UPDECI: Nonbond update at step 416760 UPDECI: Nonbond update at step 416780 DYNA> 416800 833.60000 -3786.91400 2038.46540 -5825.37941 298.76291 DYNA PROP> 21.09244 -3766.84829 2096.54171 20.06571 2139.64254 DYNA INTERN> 663.50252 947.84615 0.00000 378.16085 314.26532 DYNA EXTERN> -1888.80134 -3710.14488 0.00000 -2530.20802 0.00000 DYNA PRESS> 0.00000 -1426.42836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 416800 833.60000 -3786.91400 2038.46540 -5825.37941 298.76291 DYNA PROP> 21.09244 -3766.39207 2096.54171 20.52194 2139.64254 DYNA INTERN> 663.50252 947.84615 0.00000 378.16085 314.26532 DYNA EXTERN> -1888.80134 -3710.14488 0.00000 -2530.20802 0.00000 DYNA PRESS> 0.00000 -1426.42836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416800 UPDECI: Nonbond update at step 416820 UPDECI: Nonbond update at step 416840 UPDECI: Nonbond update at step 416860 UPDECI: Nonbond update at step 416880 DYNA> 416900 833.80000 -3785.29626 2062.17331 -5847.46957 302.23760 DYNA PROP> 21.31521 -3766.51771 2121.35100 18.77855 3205.70971 DYNA INTERN> 660.37105 953.02563 0.00000 390.08704 297.47309 DYNA EXTERN> -1877.82894 -3740.63820 0.00000 -2529.95924 0.00000 DYNA PRESS> 0.00000 -2137.13980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 416900 UPDECI: Nonbond update at step 416920 UPDECI: Nonbond update at step 416940 UPDECI: Nonbond update at step 416960 UPDECI: Nonbond update at step 416980 DYNA> 417000 834.00000 -3785.91656 2090.37057 -5876.28713 306.37027 DYNA PROP> 20.98194 -3766.03511 2148.21677 19.88145 1951.37663 DYNA INTERN> 650.05310 888.79848 0.00000 421.22520 311.00312 DYNA EXTERN> -1875.16538 -3750.78839 0.00000 -2521.41327 0.00000 DYNA PRESS> 0.00000 -1300.91775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 834.00000 -3786.18914 2043.57023 -5829.75937 299.51109 AVER PROP> 21.17041 -3766.75779 2101.87408 19.43134 2182.16911 AVER INTERN> 663.13267 943.80259 0.00000 381.66805 307.59371 AVER EXTERN> -1871.94597 -3726.69769 0.00000 -2527.31275 0.00000 AVER PRESS> 0.00000 -1454.77941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 834.00000 1.24360 25.21417 25.97387 3.69546 FLUC PROP> 0.23201 0.51988 24.52553 1.25086 787.25577 FLUC INTERN> 18.17777 19.42252 0.00000 12.43210 12.55439 FLUC EXTERN> 21.28782 19.88270 0.00000 7.24908 0.00000 FLUC PRESS> 0.00000 524.83718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88805061E-06 1.88805061E-06 E AT STEP 0 : -3766.7587 -3766.7587 CORR. COEFFICIENT : 1.04838944E-03 1.04838944E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 417000 834.00000 -3785.91656 2090.37057 -5876.28713 306.37027 DYNA PROP> 20.98194 -3775.26920 2148.21677 10.64736 1951.37663 DYNA INTERN> 650.05310 888.79848 0.00000 421.22520 311.00312 DYNA EXTERN> -1875.16538 -3750.78839 0.00000 -2521.41327 0.00000 DYNA PRESS> 0.00000 -1300.91775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417000 UPDECI: Nonbond update at step 417020 UPDECI: Nonbond update at step 417040 UPDECI: Nonbond update at step 417060 UPDECI: Nonbond update at step 417080 DYNA> 417100 834.20000 -3783.43649 2006.31974 -5789.75622 294.05156 DYNA PROP> 21.37823 -3766.13911 2066.35190 17.29738 1121.38757 DYNA INTERN> 661.71239 951.98433 0.00000 401.34513 303.47315 DYNA EXTERN> -1863.68873 -3724.15716 0.00000 -2520.42534 0.00000 DYNA PRESS> 0.00000 -747.59171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417100 UPDECI: Nonbond update at step 417120 UPDECI: Nonbond update at step 417140 UPDECI: Nonbond update at step 417160 UPDECI: Nonbond update at step 417180 DYNA> 417200 834.40000 -3786.52705 2045.16133 -5831.68837 299.74428 DYNA PROP> 20.90778 -3765.84962 2101.76072 20.67743 1764.48529 DYNA INTERN> 652.74470 907.95698 0.00000 370.51891 314.81375 DYNA EXTERN> -1821.18050 -3743.47898 0.00000 -2513.06323 0.00000 DYNA PRESS> 0.00000 -1176.32352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 417200 834.40000 -3786.52705 2045.16133 -5831.68837 299.74428 DYNA PROP> 20.90778 -3766.53031 2101.76072 19.99674 1764.48529 DYNA INTERN> 652.74470 907.95698 0.00000 370.51891 314.81375 DYNA EXTERN> -1821.18050 -3743.47898 0.00000 -2513.06323 0.00000 DYNA PRESS> 0.00000 -1176.32352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417200 UPDECI: Nonbond update at step 417220 UPDECI: Nonbond update at step 417240 UPDECI: Nonbond update at step 417260 UPDECI: Nonbond update at step 417280 DYNA> 417300 834.60000 -3787.41498 2056.64535 -5844.06034 301.42741 DYNA PROP> 21.00205 -3766.68537 2113.82882 20.72961 1893.07890 DYNA INTERN> 660.93002 945.73744 0.00000 366.52589 314.70850 DYNA EXTERN> -1884.68606 -3717.21889 0.00000 -2530.05722 0.00000 DYNA PRESS> 0.00000 -1262.05260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417300 UPDECI: Nonbond update at step 417320 UPDECI: Nonbond update at step 417340 UPDECI: Nonbond update at step 417360 UPDECI: Nonbond update at step 417380 DYNA> 417400 834.80000 -3787.06001 2051.78348 -5838.84349 300.71484 DYNA PROP> 20.86053 -3766.39051 2108.77698 20.66949 876.71650 DYNA INTERN> 646.06959 969.46539 0.00000 374.00191 303.08425 DYNA EXTERN> -1886.78611 -3715.08460 0.00000 -2529.59391 0.00000 DYNA PRESS> 0.00000 -584.47767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 417400 834.80000 -3787.06001 2051.78348 -5838.84349 300.71484 DYNA PROP> 20.86053 -3773.57211 2108.77698 13.48789 876.71650 DYNA INTERN> 646.06959 969.46539 0.00000 374.00191 303.08425 DYNA EXTERN> -1886.78611 -3715.08460 0.00000 -2529.59391 0.00000 DYNA PRESS> 0.00000 -584.47767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417400 UPDECI: Nonbond update at step 417420 UPDECI: Nonbond update at step 417440 UPDECI: Nonbond update at step 417460 UPDECI: Nonbond update at step 417480 DYNA> 417500 835.00000 -3783.52316 2000.28360 -5783.80676 293.16688 DYNA PROP> 21.36100 -3766.05966 2059.88229 17.46349 1485.50042 DYNA INTERN> 676.41392 934.27804 0.00000 399.09595 311.86084 DYNA EXTERN> -1891.14211 -3691.76465 0.00000 -2522.54874 0.00000 DYNA PRESS> 0.00000 -990.33361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417500 UPDECI: Nonbond update at step 417520 UPDECI: Nonbond update at step 417540 UPDECI: Nonbond update at step 417560 UPDECI: Nonbond update at step 417580 DYNA> 417600 835.20000 -3783.68000 1995.27732 -5778.95732 292.43315 DYNA PROP> 21.20493 -3764.33812 2054.10029 19.34187 2253.18158 DYNA INTERN> 664.27927 950.77747 0.00000 377.82026 334.85190 DYNA EXTERN> -1878.33280 -3718.98324 0.00000 -2509.37018 0.00000 DYNA PRESS> 0.00000 -1502.12105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 417600 835.20000 -3783.68000 1995.27732 -5778.95732 292.43315 DYNA PROP> 21.20493 -3757.69025 2054.10029 25.98975 2253.18158 DYNA INTERN> 664.27927 950.77747 0.00000 377.82026 334.85190 DYNA EXTERN> -1878.33280 -3718.98324 0.00000 -2509.37018 0.00000 DYNA PRESS> 0.00000 -1502.12105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417600 UPDECI: Nonbond update at step 417620 UPDECI: Nonbond update at step 417640 UPDECI: Nonbond update at step 417660 UPDECI: Nonbond update at step 417680 DYNA> 417700 835.40000 -3785.01774 2003.36931 -5788.38704 293.61913 DYNA PROP> 21.23622 -3765.28337 2061.80743 19.73436 1259.81857 DYNA INTERN> 659.55268 951.60969 0.00000 395.65513 306.46080 DYNA EXTERN> -1885.91294 -3691.59359 0.00000 -2524.15881 0.00000 DYNA PRESS> 0.00000 -839.87905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417700 UPDECI: Nonbond update at step 417720 UPDECI: Nonbond update at step 417740 UPDECI: Nonbond update at step 417760 UPDECI: Nonbond update at step 417780 DYNA> 417800 835.60000 -3783.73406 2050.37659 -5834.11065 300.50865 DYNA PROP> 21.61857 -3765.71671 2110.63134 18.01735 2508.59082 DYNA INTERN> 687.87852 932.88184 0.00000 370.72867 288.01690 DYNA EXTERN> -1854.65897 -3738.18734 0.00000 -2520.77027 0.00000 DYNA PRESS> 0.00000 -1672.39388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 417800 835.60000 -3783.73406 2050.37659 -5834.11065 300.50865 DYNA PROP> 21.61857 -3764.18694 2110.63134 19.54712 2508.59082 DYNA INTERN> 687.87852 932.88184 0.00000 370.72867 288.01690 DYNA EXTERN> -1854.65897 -3738.18734 0.00000 -2520.77027 0.00000 DYNA PRESS> 0.00000 -1672.39388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417800 UPDECI: Nonbond update at step 417820 UPDECI: Nonbond update at step 417840 UPDECI: Nonbond update at step 417860 UPDECI: Nonbond update at step 417880 DYNA> 417900 835.80000 -3783.23019 2030.76991 -5814.00009 297.63504 DYNA PROP> 21.45396 -3764.89610 2090.37070 18.33408 3194.83352 DYNA INTERN> 668.32337 925.77404 0.00000 382.27550 313.98986 DYNA EXTERN> -1899.92006 -3675.04964 0.00000 -2529.39316 0.00000 DYNA PRESS> 0.00000 -2129.88902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 417900 UPDECI: Nonbond update at step 417920 UPDECI: Nonbond update at step 417940 UPDECI: Nonbond update at step 417960 UPDECI: Nonbond update at step 417980 DYNA> 418000 836.00000 -3784.06193 2039.40012 -5823.46206 298.89991 DYNA PROP> 21.17338 -3764.54768 2097.37734 19.51425 836.59635 DYNA INTERN> 643.45983 956.28282 0.00000 372.66152 327.43095 DYNA EXTERN> -1866.76750 -3732.77505 0.00000 -2523.75462 0.00000 DYNA PRESS> 0.00000 -557.73090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 836.00000 -3785.05725 2040.37843 -5825.43568 299.04329 AVER PROP> 21.21090 -3765.60199 2098.74057 19.45526 2019.44492 AVER INTERN> 661.48679 945.52785 0.00000 378.94721 310.54662 AVER EXTERN> -1874.31875 -3724.08469 0.00000 -2523.54071 0.00000 AVER PRESS> 0.00000 -1346.29661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 836.00000 1.31790 24.98853 25.65893 3.66238 FLUC PROP> 0.24366 0.70982 24.31853 1.25189 719.82421 FLUC INTERN> 18.23459 21.23265 0.00000 17.17782 12.75938 FLUC EXTERN> 22.61991 19.34673 0.00000 5.96105 0.00000 FLUC PRESS> 0.00000 479.88281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.69506709E-03 1.69506709E-03 E AT STEP 0 : -3766.4504 -3766.4504 CORR. COEFFICIENT : 0.68935901 0.68935901 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 418000 836.00000 -3784.06193 2039.40012 -5823.46206 298.89991 DYNA PROP> 21.17338 -3767.73549 2097.37734 16.32645 836.59635 DYNA INTERN> 643.45983 956.28282 0.00000 372.66152 327.43095 DYNA EXTERN> -1866.76750 -3732.77505 0.00000 -2523.75462 0.00000 DYNA PRESS> 0.00000 -557.73090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418000 UPDECI: Nonbond update at step 418020 UPDECI: Nonbond update at step 418040 UPDECI: Nonbond update at step 418060 UPDECI: Nonbond update at step 418080 DYNA> 418100 836.20000 -3784.67852 2005.73034 -5790.40886 293.96517 DYNA PROP> 21.05009 -3764.49358 2063.24968 20.18494 3944.17133 DYNA INTERN> 665.97465 962.96994 0.00000 412.98312 286.77527 DYNA EXTERN> -1893.41536 -3704.30808 0.00000 -2521.38840 0.00000 DYNA PRESS> 0.00000 -2629.44755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418100 UPDECI: Nonbond update at step 418120 UPDECI: Nonbond update at step 418140 UPDECI: Nonbond update at step 418160 UPDECI: Nonbond update at step 418180 DYNA> 418200 836.40000 -3784.94742 2048.87627 -5833.82369 300.28876 DYNA PROP> 20.97884 -3764.52941 2105.99330 20.41801 3708.87460 DYNA INTERN> 651.59021 962.56275 0.00000 394.14739 326.31854 DYNA EXTERN> -1898.03643 -3746.98395 0.00000 -2523.42220 0.00000 DYNA PRESS> 0.00000 -2472.58306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 418200 836.40000 -3784.94742 2048.87627 -5833.82369 300.28876 DYNA PROP> 20.97884 -3763.65373 2105.99330 21.29368 3708.87460 DYNA INTERN> 651.59021 962.56275 0.00000 394.14739 326.31854 DYNA EXTERN> -1898.03643 -3746.98395 0.00000 -2523.42220 0.00000 DYNA PRESS> 0.00000 -2472.58306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418200 UPDECI: Nonbond update at step 418220 UPDECI: Nonbond update at step 418240 UPDECI: Nonbond update at step 418260 UPDECI: Nonbond update at step 418280 DYNA> 418300 836.60000 -3783.03419 2039.50382 -5822.53801 298.91510 DYNA PROP> 21.11305 -3763.56156 2097.50716 19.47263 94.69799 DYNA INTERN> 629.83644 967.18200 0.00000 394.45288 314.74872 DYNA EXTERN> -1874.45273 -3735.41658 0.00000 -2518.88873 0.00000 DYNA PRESS> 0.00000 -63.13200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418300 UPDECI: Nonbond update at step 418320 UPDECI: Nonbond update at step 418340 UPDECI: Nonbond update at step 418360 UPDECI: Nonbond update at step 418380 DYNA> 418400 836.80000 -3784.40349 2040.17629 -5824.57978 299.01366 DYNA PROP> 21.00617 -3763.76477 2097.13926 20.63872 2758.02908 DYNA INTERN> 651.89971 970.78536 0.00000 386.98070 317.84390 DYNA EXTERN> -1899.33793 -3723.94904 0.00000 -2528.80247 0.00000 DYNA PRESS> 0.00000 -1838.68606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 418400 836.80000 -3784.40349 2040.17629 -5824.57978 299.01366 DYNA PROP> 21.00617 -3764.20801 2097.13926 20.19548 2758.02908 DYNA INTERN> 651.89971 970.78536 0.00000 386.98070 317.84390 DYNA EXTERN> -1899.33793 -3723.94904 0.00000 -2528.80247 0.00000 DYNA PRESS> 0.00000 -1838.68606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418400 UPDECI: Nonbond update at step 418420 UPDECI: Nonbond update at step 418440 UPDECI: Nonbond update at step 418460 UPDECI: Nonbond update at step 418480 DYNA> 418500 837.00000 -3784.36705 2063.16368 -5847.53073 302.38276 DYNA PROP> 20.95929 -3764.48559 2119.65895 19.88146 2603.59620 DYNA INTERN> 646.93808 958.85630 0.00000 381.09541 294.17214 DYNA EXTERN> -1873.58483 -3725.03197 0.00000 -2529.97586 0.00000 DYNA PRESS> 0.00000 -1735.73080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418500 UPDECI: Nonbond update at step 418520 UPDECI: Nonbond update at step 418540 UPDECI: Nonbond update at step 418560 UPDECI: Nonbond update at step 418580 DYNA> 418600 837.20000 -3783.67975 2059.97540 -5843.65515 301.91547 DYNA PROP> 20.94543 -3764.37236 2116.66162 19.30739 2857.39840 DYNA INTERN> 678.98176 942.12394 0.00000 369.29918 292.82590 DYNA EXTERN> -1881.02664 -3714.87839 0.00000 -2530.98089 0.00000 DYNA PRESS> 0.00000 -1904.93227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 418600 837.20000 -3783.67975 2059.97540 -5843.65515 301.91547 DYNA PROP> 20.94543 -3762.88570 2116.66162 20.79405 2857.39840 DYNA INTERN> 678.98176 942.12394 0.00000 369.29918 292.82590 DYNA EXTERN> -1881.02664 -3714.87839 0.00000 -2530.98089 0.00000 DYNA PRESS> 0.00000 -1904.93227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418600 UPDECI: Nonbond update at step 418620 UPDECI: Nonbond update at step 418640 UPDECI: Nonbond update at step 418660 UPDECI: Nonbond update at step 418680 DYNA> 418700 837.40000 -3783.74797 2031.35491 -5815.10288 297.72078 DYNA PROP> 20.69294 -3763.68675 2087.21680 20.06122 996.54339 DYNA INTERN> 652.38740 921.63316 0.00000 410.66370 317.47222 DYNA EXTERN> -1880.01376 -3719.85514 0.00000 -2517.39046 0.00000 DYNA PRESS> 0.00000 -664.36226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418700 UPDECI: Nonbond update at step 418720 UPDECI: Nonbond update at step 418740 UPDECI: Nonbond update at step 418760 UPDECI: Nonbond update at step 418780 DYNA> 418800 837.60000 -3780.53459 2033.82078 -5814.35536 298.08218 DYNA PROP> 21.20955 -3762.61171 2091.82645 17.92288 2413.62429 DYNA INTERN> 656.20895 965.82421 0.00000 363.55325 308.66795 DYNA EXTERN> -1889.96577 -3717.16905 0.00000 -2501.47490 0.00000 DYNA PRESS> 0.00000 -1609.08286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 418800 837.60000 -3780.53459 2033.82078 -5814.35536 298.08218 DYNA PROP> 21.20955 -3763.42120 2091.82645 17.11339 2413.62429 DYNA INTERN> 656.20895 965.82421 0.00000 363.55325 308.66795 DYNA EXTERN> -1889.96577 -3717.16905 0.00000 -2501.47490 0.00000 DYNA PRESS> 0.00000 -1609.08286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418800 UPDECI: Nonbond update at step 418820 UPDECI: Nonbond update at step 418840 UPDECI: Nonbond update at step 418860 UPDECI: Nonbond update at step 418880 DYNA> 418900 837.80000 -3781.38228 2028.01446 -5809.39674 297.23119 DYNA PROP> 20.95001 -3762.27494 2084.48050 19.10734 3048.34743 DYNA INTERN> 659.15484 941.07969 0.00000 394.98609 313.23125 DYNA EXTERN> -1859.21217 -3749.76969 0.00000 -2508.86675 0.00000 DYNA PRESS> 0.00000 -2032.23162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 418900 UPDECI: Nonbond update at step 418920 UPDECI: Nonbond update at step 418940 UPDECI: Nonbond update at step 418960 UPDECI: Nonbond update at step 418980 DYNA> 419000 838.00000 -3780.74973 2015.06790 -5795.81763 295.33371 DYNA PROP> 21.09864 -3762.24018 2072.58034 18.50956 3067.60801 DYNA INTERN> 664.02019 972.39922 0.00000 382.58910 304.79789 DYNA EXTERN> -1923.67832 -3680.72249 0.00000 -2515.22322 0.00000 DYNA PRESS> 0.00000 -2045.07201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 838.00000 -3782.80231 2038.08927 -5820.89158 298.70778 AVER PROP> 21.09874 -3763.64610 2095.56150 19.15620 2082.64312 AVER INTERN> 659.84920 945.19426 0.00000 388.34958 309.78097 AVER EXTERN> -1874.35693 -3731.93077 0.00000 -2517.77789 0.00000 AVER PRESS> 0.00000 -1388.42875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 838.00000 1.35728 24.23316 24.74171 3.55168 FLUC PROP> 0.20672 0.88877 23.58300 1.04457 869.58004 FLUC INTERN> 17.64241 22.61434 0.00000 11.80642 13.32817 FLUC EXTERN> 21.36717 18.25817 0.00000 8.97290 0.00000 FLUC PRESS> 0.00000 579.72003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.26191256E-03 2.26191256E-03 E AT STEP 0 : -3764.7782 -3764.7782 CORR. COEFFICIENT : 0.73467221 0.73467221 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 419000 838.00000 -3780.74973 2015.06790 -5795.81763 295.33371 DYNA PROP> 21.09864 -3765.35382 2072.58034 15.39591 3067.60801 DYNA INTERN> 664.02019 972.39922 0.00000 382.58910 304.79789 DYNA EXTERN> -1923.67832 -3680.72249 0.00000 -2515.22322 0.00000 DYNA PRESS> 0.00000 -2045.07201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419000 UPDECI: Nonbond update at step 419020 UPDECI: Nonbond update at step 419040 UPDECI: Nonbond update at step 419060 UPDECI: Nonbond update at step 419080 DYNA> 419100 838.20000 -3783.12922 2036.58580 -5819.71502 298.48743 DYNA PROP> 20.67526 -3762.97048 2093.05541 20.15874 3993.41051 DYNA INTERN> 646.18647 977.84097 0.00000 402.13025 285.56916 DYNA EXTERN> -1941.09622 -3666.60535 0.00000 -2523.74032 0.00000 DYNA PRESS> 0.00000 -2662.27367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419100 UPDECI: Nonbond update at step 419120 UPDECI: Nonbond update at step 419140 UPDECI: Nonbond update at step 419160 UPDECI: Nonbond update at step 419180 DYNA> 419200 838.40000 -3778.90199 1949.31115 -5728.21314 285.69623 DYNA PROP> 21.48133 -3763.70197 2009.90872 15.20002 722.18557 DYNA INTERN> 687.10760 1005.02834 0.00000 385.13338 304.58137 DYNA EXTERN> -1876.63248 -3729.79791 0.00000 -2503.63345 0.00000 DYNA PRESS> 0.00000 -481.45705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 419200 838.40000 -3778.90199 1949.31115 -5728.21314 285.69623 DYNA PROP> 21.48133 -3760.13868 2009.90872 18.76331 722.18557 DYNA INTERN> 687.10760 1005.02834 0.00000 385.13338 304.58137 DYNA EXTERN> -1876.63248 -3729.79791 0.00000 -2503.63345 0.00000 DYNA PRESS> 0.00000 -481.45705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419200 UPDECI: Nonbond update at step 419220 UPDECI: Nonbond update at step 419240 UPDECI: Nonbond update at step 419260 UPDECI: Nonbond update at step 419280 DYNA> 419300 838.60000 -3779.96067 2009.87458 -5789.83525 294.57256 DYNA PROP> 21.60209 -3763.92327 2070.38618 16.03740 1409.11462 DYNA INTERN> 678.34494 971.65674 0.00000 390.06738 308.26699 DYNA EXTERN> -1903.86699 -3724.59262 0.00000 -2509.71168 0.00000 DYNA PRESS> 0.00000 -939.40975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419300 UPDECI: Nonbond update at step 419320 UPDECI: Nonbond update at step 419340 UPDECI: Nonbond update at step 419360 UPDECI: Nonbond update at step 419380 DYNA> 419400 838.80000 -3782.63784 2052.63844 -5835.27628 300.84015 DYNA PROP> 20.98924 -3763.64903 2110.23679 18.98881 2282.66904 DYNA INTERN> 649.52221 957.14406 0.00000 385.82427 303.35517 DYNA EXTERN> -1875.98844 -3750.55500 0.00000 -2504.57855 0.00000 DYNA PRESS> 0.00000 -1521.77936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 419400 838.80000 -3782.63784 2052.63844 -5835.27628 300.84015 DYNA PROP> 20.98924 -3765.51022 2110.23679 17.12763 2282.66904 DYNA INTERN> 649.52221 957.14406 0.00000 385.82427 303.35517 DYNA EXTERN> -1875.98844 -3750.55500 0.00000 -2504.57855 0.00000 DYNA PRESS> 0.00000 -1521.77936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419400 UPDECI: Nonbond update at step 419420 UPDECI: Nonbond update at step 419440 UPDECI: Nonbond update at step 419460 UPDECI: Nonbond update at step 419480 DYNA> 419500 839.00000 -3784.94717 2103.57622 -5888.52339 308.30573 DYNA PROP> 20.56168 -3764.27214 2158.67285 20.67502 3029.94870 DYNA INTERN> 647.04023 948.80653 0.00000 362.66505 300.43197 DYNA EXTERN> -1884.55660 -3732.22273 0.00000 -2530.68783 0.00000 DYNA PRESS> 0.00000 -2019.96580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419500 UPDECI: Nonbond update at step 419520 UPDECI: Nonbond update at step 419540 UPDECI: Nonbond update at step 419560 UPDECI: Nonbond update at step 419580 DYNA> 419600 839.20000 -3783.69531 2083.07388 -5866.76919 305.30085 DYNA PROP> 20.92016 -3764.28376 2139.84207 19.41156 2469.66037 DYNA INTERN> 653.44233 962.81225 0.00000 368.91469 306.87382 DYNA EXTERN> -1919.55052 -3705.33634 0.00000 -2533.92543 0.00000 DYNA PRESS> 0.00000 -1646.44024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 419600 839.20000 -3783.69531 2083.07388 -5866.76919 305.30085 DYNA PROP> 20.92016 -3770.55620 2139.84207 13.13912 2469.66037 DYNA INTERN> 653.44233 962.81225 0.00000 368.91469 306.87382 DYNA EXTERN> -1919.55052 -3705.33634 0.00000 -2533.92543 0.00000 DYNA PRESS> 0.00000 -1646.44024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419600 UPDECI: Nonbond update at step 419620 UPDECI: Nonbond update at step 419640 UPDECI: Nonbond update at step 419660 UPDECI: Nonbond update at step 419680 DYNA> 419700 839.40000 -3782.98451 2047.72284 -5830.70735 300.11971 DYNA PROP> 21.10564 -3764.57824 2105.81353 18.40627 1833.46740 DYNA INTERN> 655.75670 954.53276 0.00000 370.98273 311.29116 DYNA EXTERN> -1907.17770 -3686.93005 0.00000 -2529.16295 0.00000 DYNA PRESS> 0.00000 -1222.31160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419700 UPDECI: Nonbond update at step 419720 UPDECI: Nonbond update at step 419740 UPDECI: Nonbond update at step 419760 UPDECI: Nonbond update at step 419780 DYNA> 419800 839.60000 -3783.11282 2011.94764 -5795.06046 294.87640 DYNA PROP> 21.23961 -3764.02071 2069.91612 19.09210 2374.09046 DYNA INTERN> 672.62328 954.25496 0.00000 386.48667 289.81946 DYNA EXTERN> -1840.69325 -3735.42072 0.00000 -2522.13086 0.00000 DYNA PRESS> 0.00000 -1582.72697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 419800 839.60000 -3783.11282 2011.94764 -5795.06046 294.87640 DYNA PROP> 21.23961 -3763.44385 2069.91612 19.66897 2374.09046 DYNA INTERN> 672.62328 954.25496 0.00000 386.48667 289.81946 DYNA EXTERN> -1840.69325 -3735.42072 0.00000 -2522.13086 0.00000 DYNA PRESS> 0.00000 -1582.72697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419800 UPDECI: Nonbond update at step 419820 UPDECI: Nonbond update at step 419840 UPDECI: Nonbond update at step 419860 UPDECI: Nonbond update at step 419880 DYNA> 419900 839.80000 -3782.78950 1989.28408 -5772.07358 291.55477 DYNA PROP> 21.24901 -3764.51973 2048.10204 18.26977 3086.12808 DYNA INTERN> 679.18012 995.11290 0.00000 392.46493 282.33700 DYNA EXTERN> -1862.01167 -3733.54006 0.00000 -2525.61679 0.00000 DYNA PRESS> 0.00000 -2057.41872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 419900 UPDECI: Nonbond update at step 419920 UPDECI: Nonbond update at step 419940 UPDECI: Nonbond update at step 419960 UPDECI: Nonbond update at step 419980 DYNA> 420000 840.00000 -3783.01708 2058.30914 -5841.32622 301.67126 DYNA PROP> 21.16470 -3764.51773 2116.69704 18.49935 1753.25367 DYNA INTERN> 667.49261 939.84414 0.00000 391.92312 302.58129 DYNA EXTERN> -1863.50442 -3743.38130 0.00000 -2536.28167 0.00000 DYNA PRESS> 0.00000 -1168.83578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 840.00000 -3782.94904 2041.19398 -5824.14302 299.16282 AVER PROP> 21.07095 -3763.80924 2098.61313 19.13980 2095.70223 AVER INTERN> 660.78668 947.50740 0.00000 387.30205 303.31949 AVER EXTERN> -1879.26316 -3723.70869 0.00000 -2520.08679 0.00000 AVER PRESS> 0.00000 -1397.13482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 840.00000 1.29204 26.68586 27.41404 3.91115 FLUC PROP> 0.22875 0.62691 25.99559 1.23610 813.07156 FLUC INTERN> 17.31385 22.05305 0.00000 11.12646 11.98992 FLUC EXTERN> 24.52372 23.46303 0.00000 9.77062 0.00000 FLUC PRESS> 0.00000 542.04771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.68382294E-03 -1.68382294E-03 E AT STEP 0 : -3762.9665 -3762.9665 CORR. COEFFICIENT : -0.77535697 -0.77535697 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 420000 840.00000 -3783.01708 2058.30914 -5841.32622 301.67126 DYNA PROP> 21.16470 -3768.47483 2116.69704 14.54225 1753.25367 DYNA INTERN> 667.49261 939.84414 0.00000 391.92312 302.58129 DYNA EXTERN> -1863.50442 -3743.38130 0.00000 -2536.28167 0.00000 DYNA PRESS> 0.00000 -1168.83578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420000 UPDECI: Nonbond update at step 420020 UPDECI: Nonbond update at step 420040 UPDECI: Nonbond update at step 420060 UPDECI: Nonbond update at step 420080 DYNA> 420100 840.20000 -3782.62984 2019.22779 -5801.85763 295.94339 DYNA PROP> 21.12385 -3763.07511 2076.85430 19.55473 1513.90168 DYNA INTERN> 640.24473 969.98684 0.00000 383.82167 301.96699 DYNA EXTERN> -1818.48516 -3764.52217 0.00000 -2514.87052 0.00000 DYNA PRESS> 0.00000 -1009.26779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420100 UPDECI: Nonbond update at step 420120 UPDECI: Nonbond update at step 420140 UPDECI: Nonbond update at step 420160 UPDECI: Nonbond update at step 420180 DYNA> 420200 840.40000 -3781.25065 2043.04719 -5824.29784 299.43443 DYNA PROP> 21.29374 -3762.73838 2101.49953 18.51227 3689.68718 DYNA INTERN> 680.12430 906.42429 0.00000 374.06555 309.86773 DYNA EXTERN> -1851.65424 -3713.76942 0.00000 -2529.35605 0.00000 DYNA PRESS> 0.00000 -2459.79145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 420200 840.40000 -3781.25065 2043.04719 -5824.29784 299.43443 DYNA PROP> 21.29374 -3759.76981 2101.49953 21.48084 3689.68718 DYNA INTERN> 680.12430 906.42429 0.00000 374.06555 309.86773 DYNA EXTERN> -1851.65424 -3713.76942 0.00000 -2529.35605 0.00000 DYNA PRESS> 0.00000 -2459.79145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420200 UPDECI: Nonbond update at step 420220 UPDECI: Nonbond update at step 420240 UPDECI: Nonbond update at step 420260 UPDECI: Nonbond update at step 420280 DYNA> 420300 840.60000 -3782.51679 2052.38023 -5834.89702 300.80230 DYNA PROP> 20.97891 -3762.91878 2109.74952 19.59800 1104.69569 DYNA INTERN> 637.23325 977.06870 0.00000 395.08194 294.21556 DYNA EXTERN> -1843.52433 -3757.98641 0.00000 -2536.98572 0.00000 DYNA PRESS> 0.00000 -736.46379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420300 UPDECI: Nonbond update at step 420320 UPDECI: Nonbond update at step 420340 UPDECI: Nonbond update at step 420360 UPDECI: Nonbond update at step 420380 DYNA> 420400 840.80000 -3782.06799 2024.67978 -5806.74777 296.74245 DYNA PROP> 21.19090 -3763.28172 2082.54012 18.78627 3002.20012 DYNA INTERN> 667.56049 935.71372 0.00000 384.45782 312.15888 DYNA EXTERN> -1835.43271 -3741.99461 0.00000 -2529.21135 0.00000 DYNA PRESS> 0.00000 -2001.46674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 420400 840.80000 -3782.06799 2024.67978 -5806.74777 296.74245 DYNA PROP> 21.19090 -3761.46331 2082.54012 20.60468 3002.20012 DYNA INTERN> 667.56049 935.71372 0.00000 384.45782 312.15888 DYNA EXTERN> -1835.43271 -3741.99461 0.00000 -2529.21135 0.00000 DYNA PRESS> 0.00000 -2001.46674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420400 UPDECI: Nonbond update at step 420420 UPDECI: Nonbond update at step 420440 UPDECI: Nonbond update at step 420460 UPDECI: Nonbond update at step 420480 DYNA> 420500 841.00000 -3782.20957 2045.26876 -5827.47833 299.76003 DYNA PROP> 21.06358 -3762.67836 2102.36777 19.53121 1530.78025 DYNA INTERN> 667.45466 950.99901 0.00000 378.77536 318.87514 DYNA EXTERN> -1881.36245 -3735.54863 0.00000 -2526.67143 0.00000 DYNA PRESS> 0.00000 -1020.52017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420500 UPDECI: Nonbond update at step 420520 UPDECI: Nonbond update at step 420540 UPDECI: Nonbond update at step 420560 UPDECI: Nonbond update at step 420580 DYNA> 420600 841.20000 -3780.82054 2027.21627 -5808.03681 297.11421 DYNA PROP> 21.20409 -3762.42302 2085.28016 18.39752 1458.01742 DYNA INTERN> 650.91135 933.38957 0.00000 369.90149 302.04086 DYNA EXTERN> -1862.35778 -3685.91020 0.00000 -2516.01209 0.00000 DYNA PRESS> 0.00000 -972.01161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 420600 841.20000 -3780.82054 2027.21627 -5808.03681 297.11421 DYNA PROP> 21.20409 -3763.80481 2085.28016 17.01573 1458.01742 DYNA INTERN> 650.91135 933.38957 0.00000 369.90149 302.04086 DYNA EXTERN> -1862.35778 -3685.91020 0.00000 -2516.01209 0.00000 DYNA PRESS> 0.00000 -972.01161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420600 UPDECI: Nonbond update at step 420620 UPDECI: Nonbond update at step 420640 UPDECI: Nonbond update at step 420660 UPDECI: Nonbond update at step 420680 DYNA> 420700 841.40000 -3781.92069 2050.67291 -5832.59361 300.55208 DYNA PROP> 20.94229 -3762.61051 2108.03738 19.31018 2074.69808 DYNA INTERN> 660.74771 956.16198 0.00000 376.93284 285.08082 DYNA EXTERN> -1864.24150 -3733.53132 0.00000 -2513.74413 0.00000 DYNA PRESS> 0.00000 -1383.13205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420700 UPDECI: Nonbond update at step 420720 UPDECI: Nonbond update at step 420740 UPDECI: Nonbond update at step 420760 UPDECI: Nonbond update at step 420780 DYNA> 420800 841.60000 -3781.06038 2031.61055 -5812.67093 297.75825 DYNA PROP> 21.18163 -3762.03873 2089.81555 19.02165 2002.33862 DYNA INTERN> 689.35740 970.40962 0.00000 376.88163 287.43528 DYNA EXTERN> -1878.18505 -3734.96458 0.00000 -2523.60523 0.00000 DYNA PRESS> 0.00000 -1334.89242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 420800 841.60000 -3781.06038 2031.61055 -5812.67093 297.75825 DYNA PROP> 21.18163 -3753.83950 2089.81555 27.22088 2002.33862 DYNA INTERN> 689.35740 970.40962 0.00000 376.88163 287.43528 DYNA EXTERN> -1878.18505 -3734.96458 0.00000 -2523.60523 0.00000 DYNA PRESS> 0.00000 -1334.89242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420800 UPDECI: Nonbond update at step 420820 UPDECI: Nonbond update at step 420840 UPDECI: Nonbond update at step 420860 UPDECI: Nonbond update at step 420880 DYNA> 420900 841.80000 -3781.35145 2050.31017 -5831.66162 300.49891 DYNA PROP> 21.18575 -3762.26439 2108.23119 19.08706 3009.82163 DYNA INTERN> 693.72388 920.14286 0.00000 402.32295 286.97886 DYNA EXTERN> -1882.19465 -3738.72625 0.00000 -2513.90926 0.00000 DYNA PRESS> 0.00000 -2006.54775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420900 UPDECI: Nonbond update at step 420920 UPDECI: Nonbond update at step 420940 UPDECI: Nonbond update at step 420960 UPDECI: Nonbond update at step 420980 DYNA> 421000 842.00000 -3781.18867 2049.94128 -5831.12995 300.44485 DYNA PROP> 21.17644 -3762.12102 2107.33686 19.06765 1498.00817 DYNA INTERN> 652.87171 926.28935 0.00000 400.32782 320.92004 DYNA EXTERN> -1866.98750 -3767.04066 0.00000 -2497.51069 0.00000 DYNA PRESS> 0.00000 -998.67212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 842.00000 -3781.87384 2042.62131 -5824.49515 299.37201 AVER PROP> 21.12155 -3762.67473 2100.22259 19.19911 2129.31386 AVER INTERN> 664.66357 948.01618 0.00000 383.53822 302.12875 AVER EXTERN> -1866.27191 -3733.06733 0.00000 -2523.50263 0.00000 AVER PRESS> 0.00000 -1419.54257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 842.00000 1.10663 24.15386 24.78751 3.54005 FLUC PROP> 0.20068 0.53261 23.58658 1.06237 701.52664 FLUC INTERN> 16.83987 21.04146 0.00000 14.22766 12.97846 FLUC EXTERN> 20.83924 16.15713 0.00000 9.09757 0.00000 FLUC PRESS> 0.00000 467.68443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29571920E-03 1.29571920E-03 E AT STEP 0 : -3763.3232 -3763.3232 CORR. COEFFICIENT : 0.70227639 0.70227639 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 421000 842.00000 -3781.18867 2049.94128 -5831.12995 300.44485 DYNA PROP> 21.17644 -3770.09376 2107.33686 11.09490 1498.00817 DYNA INTERN> 652.87171 926.28935 0.00000 400.32782 320.92004 DYNA EXTERN> -1866.98750 -3767.04066 0.00000 -2497.51069 0.00000 DYNA PRESS> 0.00000 -998.67212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421000 UPDECI: Nonbond update at step 421020 UPDECI: Nonbond update at step 421040 UPDECI: Nonbond update at step 421060 UPDECI: Nonbond update at step 421080 DYNA> 421100 842.20000 -3781.46735 2019.28466 -5800.75201 295.95173 DYNA PROP> 21.18460 -3762.26893 2077.21593 19.19842 1284.20105 DYNA INTERN> 670.56188 932.52741 0.00000 398.69700 315.29341 DYNA EXTERN> -1829.83056 -3771.62282 0.00000 -2516.37834 0.00000 DYNA PRESS> 0.00000 -856.13403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421100 UPDECI: Nonbond update at step 421120 UPDECI: Nonbond update at step 421140 UPDECI: Nonbond update at step 421160 UPDECI: Nonbond update at step 421180 DYNA> 421200 842.40000 -3781.26859 2034.22523 -5815.49383 298.14146 DYNA PROP> 21.31972 -3762.40953 2092.80562 18.85907 1949.59277 DYNA INTERN> 665.79040 996.05467 0.00000 389.47411 289.06744 DYNA EXTERN> -1865.91219 -3764.37884 0.00000 -2525.58941 0.00000 DYNA PRESS> 0.00000 -1299.72851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 421200 842.40000 -3781.26859 2034.22523 -5815.49383 298.14146 DYNA PROP> 21.31972 -3757.63121 2092.80562 23.63738 1949.59277 DYNA INTERN> 665.79040 996.05467 0.00000 389.47411 289.06744 DYNA EXTERN> -1865.91219 -3764.37884 0.00000 -2525.58941 0.00000 DYNA PRESS> 0.00000 -1299.72851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421200 UPDECI: Nonbond update at step 421220 UPDECI: Nonbond update at step 421240 UPDECI: Nonbond update at step 421260 UPDECI: Nonbond update at step 421280 DYNA> 421300 842.60000 -3780.72742 2041.69938 -5822.42679 299.23689 DYNA PROP> 21.45394 -3762.03257 2100.12237 18.69485 2719.88350 DYNA INTERN> 687.34592 923.71088 0.00000 383.06665 303.61310 DYNA EXTERN> -1869.17610 -3737.89397 0.00000 -2513.09327 0.00000 DYNA PRESS> 0.00000 -1813.25567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421300 UPDECI: Nonbond update at step 421320 UPDECI: Nonbond update at step 421340 UPDECI: Nonbond update at step 421360 UPDECI: Nonbond update at step 421380 DYNA> 421400 842.80000 -3781.23997 2054.97445 -5836.21442 301.18252 DYNA PROP> 20.99535 -3761.47022 2111.74029 19.76975 2451.93591 DYNA INTERN> 662.79566 966.86563 0.00000 372.92431 294.85404 DYNA EXTERN> -1890.10024 -3725.82397 0.00000 -2517.72985 0.00000 DYNA PRESS> 0.00000 -1634.62394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 421400 842.80000 -3781.23997 2054.97445 -5836.21442 301.18252 DYNA PROP> 20.99535 -3757.64561 2111.74029 23.59436 2451.93591 DYNA INTERN> 662.79566 966.86563 0.00000 372.92431 294.85404 DYNA EXTERN> -1890.10024 -3725.82397 0.00000 -2517.72985 0.00000 DYNA PRESS> 0.00000 -1634.62394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421400 UPDECI: Nonbond update at step 421420 UPDECI: Nonbond update at step 421440 UPDECI: Nonbond update at step 421460 UPDECI: Nonbond update at step 421480 DYNA> 421500 843.00000 -3780.94695 2040.43056 -5821.37752 299.05093 DYNA PROP> 21.22811 -3762.00276 2097.53557 18.94419 1404.84049 DYNA INTERN> 696.50717 931.16049 0.00000 375.06864 301.85373 DYNA EXTERN> -1900.16615 -3704.92392 0.00000 -2520.87748 0.00000 DYNA PRESS> 0.00000 -936.56032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421500 UPDECI: Nonbond update at step 421520 UPDECI: Nonbond update at step 421540 UPDECI: Nonbond update at step 421560 UPDECI: Nonbond update at step 421580 DYNA> 421600 843.20000 -3781.35457 2004.76008 -5786.11465 293.82297 DYNA PROP> 21.11799 -3762.43343 2062.10022 18.92114 2447.19995 DYNA INTERN> 675.22842 989.04034 0.00000 367.94514 312.34108 DYNA EXTERN> -1889.51001 -3704.57920 0.00000 -2536.58042 0.00000 DYNA PRESS> 0.00000 -1631.46663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 421600 843.20000 -3781.35457 2004.76008 -5786.11465 293.82297 DYNA PROP> 21.11799 -3758.54436 2062.10022 22.81021 2447.19995 DYNA INTERN> 675.22842 989.04034 0.00000 367.94514 312.34108 DYNA EXTERN> -1889.51001 -3704.57920 0.00000 -2536.58042 0.00000 DYNA PRESS> 0.00000 -1631.46663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421600 UPDECI: Nonbond update at step 421620 UPDECI: Nonbond update at step 421640 UPDECI: Nonbond update at step 421660 UPDECI: Nonbond update at step 421680 DYNA> 421700 843.40000 -3780.89916 2011.57813 -5792.47729 294.82224 DYNA PROP> 21.26086 -3762.73318 2069.53133 18.16598 2644.44992 DYNA INTERN> 668.83924 949.46398 0.00000 392.29239 306.46902 DYNA EXTERN> -1840.81762 -3740.05989 0.00000 -2528.66441 0.00000 DYNA PRESS> 0.00000 -1762.96661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421700 UPDECI: Nonbond update at step 421720 UPDECI: Nonbond update at step 421740 UPDECI: Nonbond update at step 421760 UPDECI: Nonbond update at step 421780 DYNA> 421800 843.60000 -3782.94475 2024.92372 -5807.86847 296.77821 DYNA PROP> 20.99570 -3763.43943 2081.38245 19.50532 2562.35058 DYNA INTERN> 667.18644 983.86870 0.00000 370.54782 292.22793 DYNA EXTERN> -1882.09011 -3685.92721 0.00000 -2553.68204 0.00000 DYNA PRESS> 0.00000 -1708.23372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 421800 843.60000 -3782.94475 2024.92372 -5807.86847 296.77821 DYNA PROP> 20.99570 -3760.49656 2081.38245 22.44819 2562.35058 DYNA INTERN> 667.18644 983.86870 0.00000 370.54782 292.22793 DYNA EXTERN> -1882.09011 -3685.92721 0.00000 -2553.68204 0.00000 DYNA PRESS> 0.00000 -1708.23372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421800 UPDECI: Nonbond update at step 421820 UPDECI: Nonbond update at step 421840 UPDECI: Nonbond update at step 421860 UPDECI: Nonbond update at step 421880 DYNA> 421900 843.80000 -3782.66169 2028.60455 -5811.26624 297.31768 DYNA PROP> 21.16873 -3763.55344 2086.25993 19.10824 1136.48095 DYNA INTERN> 670.61822 944.40220 0.00000 383.56979 282.72166 DYNA EXTERN> -1797.38384 -3738.80494 0.00000 -2556.38933 0.00000 DYNA PRESS> 0.00000 -757.65396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 421900 UPDECI: Nonbond update at step 421920 UPDECI: Nonbond update at step 421940 UPDECI: Nonbond update at step 421960 UPDECI: Nonbond update at step 421980 DYNA> 422000 844.00000 -3782.10160 2000.02326 -5782.12486 293.12873 DYNA PROP> 21.44801 -3763.49530 2058.44376 18.60630 1840.95311 DYNA INTERN> 697.12638 925.14696 0.00000 369.68780 306.51455 DYNA EXTERN> -1784.41080 -3728.27846 0.00000 -2567.91128 0.00000 DYNA PRESS> 0.00000 -1227.30207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 844.00000 -3781.63712 2039.67452 -5821.31164 298.94012 AVER PROP> 21.13614 -3762.50817 2097.04937 19.12895 2047.64213 AVER INTERN> 668.37539 945.78679 0.00000 384.12577 299.52101 AVER EXTERN> -1862.84674 -3725.28425 0.00000 -2530.98962 0.00000 AVER PRESS> 0.00000 -1365.09475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 844.00000 1.17383 23.12944 23.66199 3.38991 FLUC PROP> 0.20917 0.72495 22.57399 1.03527 667.36724 FLUC INTERN> 17.57574 21.59405 0.00000 13.16415 12.06582 FLUC EXTERN> 27.08411 20.44922 0.00000 18.44564 0.00000 FLUC PRESS> 0.00000 444.91149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.82028627E-03 -1.82028627E-03 E AT STEP 0 : -3761.5971 -3761.5971 CORR. COEFFICIENT : -0.72483429 -0.72483429 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 422000 844.00000 -3782.10160 2000.02326 -5782.12486 293.12873 DYNA PROP> 21.44801 -3758.54407 2058.44376 23.55753 1840.95311 DYNA INTERN> 697.12638 925.14696 0.00000 369.68780 306.51455 DYNA EXTERN> -1784.41080 -3728.27846 0.00000 -2567.91128 0.00000 DYNA PRESS> 0.00000 -1227.30207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422000 UPDECI: Nonbond update at step 422020 UPDECI: Nonbond update at step 422040 UPDECI: Nonbond update at step 422060 UPDECI: Nonbond update at step 422080 DYNA> 422100 844.20000 -3781.26278 2010.49888 -5791.76167 294.66406 DYNA PROP> 21.46867 -3763.76029 2069.84040 17.50249 2388.64406 DYNA INTERN> 675.19256 961.65701 0.00000 391.72613 300.08171 DYNA EXTERN> -1855.52410 -3701.67981 0.00000 -2563.21517 0.00000 DYNA PRESS> 0.00000 -1592.42938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422100 UPDECI: Nonbond update at step 422120 UPDECI: Nonbond update at step 422140 UPDECI: Nonbond update at step 422160 UPDECI: Nonbond update at step 422180 DYNA> 422200 844.40000 -3783.02518 2007.04376 -5790.06894 294.15767 DYNA PROP> 21.15945 -3763.25831 2064.52783 19.76687 2154.08505 DYNA INTERN> 673.64959 941.43298 0.00000 395.75116 303.89928 DYNA EXTERN> -1856.81623 -3684.55454 0.00000 -2563.43117 0.00000 DYNA PRESS> 0.00000 -1436.05670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 422200 844.40000 -3783.02518 2007.04376 -5790.06894 294.15767 DYNA PROP> 21.15945 -3766.31808 2064.52783 16.70709 2154.08505 DYNA INTERN> 673.64959 941.43298 0.00000 395.75116 303.89928 DYNA EXTERN> -1856.81623 -3684.55454 0.00000 -2563.43117 0.00000 DYNA PRESS> 0.00000 -1436.05670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422200 UPDECI: Nonbond update at step 422220 UPDECI: Nonbond update at step 422240 UPDECI: Nonbond update at step 422260 UPDECI: Nonbond update at step 422280 DYNA> 422300 844.60000 -3780.58894 2016.11048 -5796.69942 295.48651 DYNA PROP> 21.54688 -3762.56797 2075.33017 18.02098 1889.44511 DYNA INTERN> 667.98839 953.09223 0.00000 400.73138 287.40479 DYNA EXTERN> -1840.61312 -3726.09053 0.00000 -2539.21256 0.00000 DYNA PRESS> 0.00000 -1259.63007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422300 UPDECI: Nonbond update at step 422320 UPDECI: Nonbond update at step 422340 UPDECI: Nonbond update at step 422360 UPDECI: Nonbond update at step 422380 DYNA> 422400 844.80000 -3781.44936 2044.30367 -5825.75303 299.61858 DYNA PROP> 21.30322 -3762.42528 2102.52156 19.02408 1747.48663 DYNA INTERN> 680.01197 932.48623 0.00000 385.79597 310.04060 DYNA EXTERN> -1857.43334 -3743.22487 0.00000 -2533.42959 0.00000 DYNA PRESS> 0.00000 -1164.99109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 422400 844.80000 -3781.44936 2044.30367 -5825.75303 299.61858 DYNA PROP> 21.30322 -3758.79449 2102.52156 22.65487 1747.48663 DYNA INTERN> 680.01197 932.48623 0.00000 385.79597 310.04060 DYNA EXTERN> -1857.43334 -3743.22487 0.00000 -2533.42959 0.00000 DYNA PRESS> 0.00000 -1164.99109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422400 UPDECI: Nonbond update at step 422420 UPDECI: Nonbond update at step 422440 UPDECI: Nonbond update at step 422460 UPDECI: Nonbond update at step 422480 DYNA> 422500 845.00000 -3779.22731 2006.26832 -5785.49563 294.04402 DYNA PROP> 21.72385 -3762.20574 2066.38822 17.02157 1274.13248 DYNA INTERN> 695.58507 945.49731 0.00000 391.10146 319.61316 DYNA EXTERN> -1851.59102 -3749.10706 0.00000 -2536.59455 0.00000 DYNA PRESS> 0.00000 -849.42165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422500 UPDECI: Nonbond update at step 422520 UPDECI: Nonbond update at step 422540 UPDECI: Nonbond update at step 422560 UPDECI: Nonbond update at step 422580 DYNA> 422600 845.20000 -3781.67814 2047.73367 -5829.41181 300.12129 DYNA PROP> 21.00433 -3761.97502 2105.11427 19.70312 2816.97511 DYNA INTERN> 676.97475 918.77661 0.00000 370.03503 314.10465 DYNA EXTERN> -1836.92515 -3735.38744 0.00000 -2536.99026 0.00000 DYNA PRESS> 0.00000 -1877.98340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 422600 845.20000 -3781.67814 2047.73367 -5829.41181 300.12129 DYNA PROP> 21.00433 -3764.46700 2105.11427 17.21113 2816.97511 DYNA INTERN> 676.97475 918.77661 0.00000 370.03503 314.10465 DYNA EXTERN> -1836.92515 -3735.38744 0.00000 -2536.99026 0.00000 DYNA PRESS> 0.00000 -1877.98340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422600 UPDECI: Nonbond update at step 422620 UPDECI: Nonbond update at step 422640 UPDECI: Nonbond update at step 422660 UPDECI: Nonbond update at step 422680 DYNA> 422700 845.40000 -3781.65637 2035.95009 -5817.60646 298.39426 DYNA PROP> 21.07104 -3762.12675 2092.74872 19.52961 2337.12411 DYNA INTERN> 681.16871 929.13643 0.00000 347.28316 328.21182 DYNA EXTERN> -1838.48159 -3731.44532 0.00000 -2533.47966 0.00000 DYNA PRESS> 0.00000 -1558.08274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422700 UPDECI: Nonbond update at step 422720 UPDECI: Nonbond update at step 422740 UPDECI: Nonbond update at step 422760 UPDECI: Nonbond update at step 422780 DYNA> 422800 845.60000 -3780.89119 2051.40892 -5832.30010 300.65995 DYNA PROP> 21.27054 -3762.33966 2109.19128 18.55153 1333.17188 DYNA INTERN> 658.70745 972.21540 0.00000 375.57715 310.70203 DYNA EXTERN> -1887.78521 -3731.72097 0.00000 -2529.99594 0.00000 DYNA PRESS> 0.00000 -888.78126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 422800 845.60000 -3780.89119 2051.40892 -5832.30010 300.65995 DYNA PROP> 21.27054 -3766.22280 2109.19128 14.66839 1333.17188 DYNA INTERN> 658.70745 972.21540 0.00000 375.57715 310.70203 DYNA EXTERN> -1887.78521 -3731.72097 0.00000 -2529.99594 0.00000 DYNA PRESS> 0.00000 -888.78126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422800 UPDECI: Nonbond update at step 422820 UPDECI: Nonbond update at step 422840 UPDECI: Nonbond update at step 422860 UPDECI: Nonbond update at step 422880 DYNA> 422900 845.80000 -3781.66528 2063.65914 -5845.32442 302.45537 DYNA PROP> 20.96996 -3762.02688 2119.65153 19.63840 1072.76341 DYNA INTERN> 683.84884 899.14234 0.00000 382.24502 303.27731 DYNA EXTERN> -1846.71376 -3742.99070 0.00000 -2524.13346 0.00000 DYNA PRESS> 0.00000 -715.17561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 422900 UPDECI: Nonbond update at step 422920 UPDECI: Nonbond update at step 422940 UPDECI: Nonbond update at step 422960 UPDECI: Nonbond update at step 422980 DYNA> 423000 846.00000 -3780.95764 2054.46363 -5835.42126 301.10765 DYNA PROP> 21.01982 -3761.30989 2111.23419 19.64774 2808.60149 DYNA INTERN> 659.45963 987.09850 0.00000 376.66728 310.18692 DYNA EXTERN> -1900.82353 -3735.76375 0.00000 -2532.24631 0.00000 DYNA PRESS> 0.00000 -1872.40100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 846.00000 -3781.67556 2041.12133 -5822.79689 299.15217 AVER PROP> 21.12037 -3762.47567 2098.72780 19.19989 2132.76674 AVER INTERN> 668.46459 945.92503 0.00000 378.10928 300.48312 AVER EXTERN> -1848.66748 -3726.66029 0.00000 -2540.45115 0.00000 AVER PRESS> 0.00000 -1421.84449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 846.00000 1.38264 26.49627 27.02980 3.88336 FLUC PROP> 0.23617 0.69810 25.68599 1.28379 799.49462 FLUC INTERN> 18.62464 21.81383 0.00000 13.16056 12.58936 FLUC EXTERN> 22.74157 22.18187 0.00000 14.40483 0.00000 FLUC PRESS> 0.00000 532.99642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.89423460E-03 1.89423460E-03 E AT STEP 0 : -3763.4237 -3763.4237 CORR. COEFFICIENT : 0.78329404 0.78329404 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 423000 846.00000 -3780.95764 2054.46363 -5835.42126 301.10765 DYNA PROP> 21.01982 -3765.24620 2111.23419 15.71144 2808.60149 DYNA INTERN> 659.45963 987.09850 0.00000 376.66728 310.18692 DYNA EXTERN> -1900.82353 -3735.76375 0.00000 -2532.24631 0.00000 DYNA PRESS> 0.00000 -1872.40100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423000 UPDECI: Nonbond update at step 423020 UPDECI: Nonbond update at step 423040 UPDECI: Nonbond update at step 423060 UPDECI: Nonbond update at step 423080 DYNA> 423100 846.20000 -3778.58471 2031.44823 -5810.03294 297.73446 DYNA PROP> 21.34175 -3760.99257 2090.33351 17.59214 2249.17194 DYNA INTERN> 680.24346 967.34388 0.00000 379.79419 293.23662 DYNA EXTERN> -1873.33148 -3742.12600 0.00000 -2515.19361 0.00000 DYNA PRESS> 0.00000 -1499.44796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423100 UPDECI: Nonbond update at step 423120 UPDECI: Nonbond update at step 423140 UPDECI: Nonbond update at step 423160 UPDECI: Nonbond update at step 423180 DYNA> 423200 846.40000 -3782.05948 2068.98691 -5851.04639 303.23622 DYNA PROP> 20.73093 -3761.05386 2124.70345 21.00562 2701.69991 DYNA INTERN> 660.90425 932.51562 0.00000 393.99566 300.21787 DYNA EXTERN> -1878.81739 -3734.72131 0.00000 -2525.14108 0.00000 DYNA PRESS> 0.00000 -1801.13327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 423200 846.40000 -3782.05948 2068.98691 -5851.04639 303.23622 DYNA PROP> 20.73093 -3766.32821 2124.70345 15.73128 2701.69991 DYNA INTERN> 660.90425 932.51562 0.00000 393.99566 300.21787 DYNA EXTERN> -1878.81739 -3734.72131 0.00000 -2525.14108 0.00000 DYNA PRESS> 0.00000 -1801.13327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423200 UPDECI: Nonbond update at step 423220 UPDECI: Nonbond update at step 423240 UPDECI: Nonbond update at step 423260 UPDECI: Nonbond update at step 423280 DYNA> 423300 846.60000 -3781.16560 2051.89268 -5833.05827 300.73085 DYNA PROP> 21.07534 -3761.40158 2109.16480 19.76402 2163.92526 DYNA INTERN> 668.19895 964.33697 0.00000 376.54753 310.34337 DYNA EXTERN> -1890.51812 -3744.15524 0.00000 -2517.81174 0.00000 DYNA PRESS> 0.00000 -1442.61684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423300 UPDECI: Nonbond update at step 423320 UPDECI: Nonbond update at step 423340 UPDECI: Nonbond update at step 423360 UPDECI: Nonbond update at step 423380 DYNA> 423400 846.80000 -3780.02196 2034.05619 -5814.07814 298.11668 DYNA PROP> 21.28878 -3760.94840 2092.39808 19.07356 2843.45127 DYNA INTERN> 687.54254 976.69240 0.00000 369.40592 291.48986 DYNA EXTERN> -1881.35553 -3742.61779 0.00000 -2515.23554 0.00000 DYNA PRESS> 0.00000 -1895.63418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 423400 846.80000 -3780.02196 2034.05619 -5814.07814 298.11668 DYNA PROP> 21.28878 -3767.34250 2092.39808 12.67945 2843.45127 DYNA INTERN> 687.54254 976.69240 0.00000 369.40592 291.48986 DYNA EXTERN> -1881.35553 -3742.61779 0.00000 -2515.23554 0.00000 DYNA PRESS> 0.00000 -1895.63418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423400 UPDECI: Nonbond update at step 423420 UPDECI: Nonbond update at step 423440 UPDECI: Nonbond update at step 423460 UPDECI: Nonbond update at step 423480 DYNA> 423500 847.00000 -3779.98555 2072.94697 -5852.93251 303.81662 DYNA PROP> 21.00010 -3760.88903 2130.93343 19.09651 2739.63503 DYNA INTERN> 667.05421 961.45069 0.00000 351.36045 292.44159 DYNA EXTERN> -1873.71490 -3723.64097 0.00000 -2527.88358 0.00000 DYNA PRESS> 0.00000 -1826.42336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423500 UPDECI: Nonbond update at step 423520 UPDECI: Nonbond update at step 423540 UPDECI: Nonbond update at step 423560 UPDECI: Nonbond update at step 423580 DYNA> 423600 847.20000 -3778.25114 2030.72997 -5808.98111 297.62919 DYNA PROP> 21.21038 -3760.59151 2089.95885 17.65963 2289.33877 DYNA INTERN> 660.48732 970.77269 0.00000 367.76631 315.52629 DYNA EXTERN> -1882.94452 -3693.15079 0.00000 -2547.43842 0.00000 DYNA PRESS> 0.00000 -1526.22585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 423600 847.20000 -3778.25114 2030.72997 -5808.98111 297.62919 DYNA PROP> 21.21038 -3758.70958 2089.95885 19.54156 2289.33877 DYNA INTERN> 660.48732 970.77269 0.00000 367.76631 315.52629 DYNA EXTERN> -1882.94452 -3693.15079 0.00000 -2547.43842 0.00000 DYNA PRESS> 0.00000 -1526.22585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423600 UPDECI: Nonbond update at step 423620 UPDECI: Nonbond update at step 423640 UPDECI: Nonbond update at step 423660 UPDECI: Nonbond update at step 423680 DYNA> 423700 847.40000 -3779.41394 1995.03371 -5774.44766 292.39745 DYNA PROP> 21.36352 -3760.06644 2053.75784 19.34750 2236.80375 DYNA INTERN> 679.01456 973.87752 0.00000 388.94759 312.40523 DYNA EXTERN> -1874.72166 -3717.25984 0.00000 -2536.71107 0.00000 DYNA PRESS> 0.00000 -1491.20250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423700 UPDECI: Nonbond update at step 423720 UPDECI: Nonbond update at step 423740 UPDECI: Nonbond update at step 423760 UPDECI: Nonbond update at step 423780 DYNA> 423800 847.60000 -3778.11971 2048.34100 -5826.46072 300.21030 DYNA PROP> 21.05582 -3758.23705 2105.60745 19.88267 1384.85999 DYNA INTERN> 659.29340 963.44909 0.00000 352.74659 295.45604 DYNA EXTERN> -1840.22852 -3741.26579 0.00000 -2515.91152 0.00000 DYNA PRESS> 0.00000 -923.24000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 423800 847.60000 -3778.11971 2048.34100 -5826.46072 300.21030 DYNA PROP> 21.05582 -3756.86769 2105.60745 21.25202 1384.85999 DYNA INTERN> 659.29340 963.44909 0.00000 352.74659 295.45604 DYNA EXTERN> -1840.22852 -3741.26579 0.00000 -2515.91152 0.00000 DYNA PRESS> 0.00000 -923.24000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423800 UPDECI: Nonbond update at step 423820 UPDECI: Nonbond update at step 423840 UPDECI: Nonbond update at step 423860 UPDECI: Nonbond update at step 423880 DYNA> 423900 847.80000 -3777.64772 2026.65705 -5804.30476 297.03225 DYNA PROP> 21.30345 -3758.34014 2085.15335 19.30758 2895.42774 DYNA INTERN> 680.43336 967.72433 0.00000 368.01143 303.65466 DYNA EXTERN> -1882.87947 -3736.60972 0.00000 -2504.63935 0.00000 DYNA PRESS> 0.00000 -1930.28516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 423900 UPDECI: Nonbond update at step 423920 UPDECI: Nonbond update at step 423940 UPDECI: Nonbond update at step 423960 UPDECI: Nonbond update at step 423980 DYNA> 424000 848.00000 -3778.01177 2065.97243 -5843.98419 302.79441 DYNA PROP> 21.05979 -3757.05629 2123.26537 20.95547 1332.35715 DYNA INTERN> 649.55673 948.60523 0.00000 365.66285 298.97660 DYNA EXTERN> -1862.69433 -3757.24455 0.00000 -2486.84672 0.00000 DYNA PRESS> 0.00000 -888.23810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 848.00000 -3779.38207 2044.87149 -5824.25356 299.70180 AVER PROP> 21.13850 -3760.09614 2102.72629 19.28593 2130.44168 AVER INTERN> 666.58639 951.54375 0.00000 377.03194 302.37270 AVER EXTERN> -1869.95353 -3731.45012 0.00000 -2520.38469 0.00000 AVER PRESS> 0.00000 -1420.29445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 848.00000 1.52306 24.64018 25.31507 3.61133 FLUC PROP> 0.20500 1.24953 24.05997 1.04885 785.62183 FLUC INTERN> 16.93718 21.94013 0.00000 12.54603 12.40964 FLUC EXTERN> 17.96310 17.56477 0.00000 12.17224 0.00000 FLUC PRESS> 0.00000 523.74789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.85759180E-03 3.85759180E-03 E AT STEP 0 : -3762.0269 -3762.0269 CORR. COEFFICIENT : 0.89120884 0.89120884 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 424000 848.00000 -3778.01177 2065.97243 -5843.98419 302.79441 DYNA PROP> 21.05979 -3755.67023 2123.26537 22.34154 1332.35715 DYNA INTERN> 649.55673 948.60523 0.00000 365.66285 298.97660 DYNA EXTERN> -1862.69433 -3757.24455 0.00000 -2486.84672 0.00000 DYNA PRESS> 0.00000 -888.23810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424000 UPDECI: Nonbond update at step 424020 UPDECI: Nonbond update at step 424040 UPDECI: Nonbond update at step 424060 UPDECI: Nonbond update at step 424080 DYNA> 424100 848.20000 -3777.51563 2048.04042 -5825.55605 300.16625 DYNA PROP> 21.26395 -3757.91923 2106.98593 19.59640 3090.90335 DYNA INTERN> 652.73192 976.63541 0.00000 365.09575 306.23034 DYNA EXTERN> -1896.91933 -3729.68384 0.00000 -2499.64630 0.00000 DYNA PRESS> 0.00000 -2060.60223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424100 UPDECI: Nonbond update at step 424120 UPDECI: Nonbond update at step 424140 UPDECI: Nonbond update at step 424160 UPDECI: Nonbond update at step 424180 DYNA> 424200 848.40000 -3779.25700 2041.40327 -5820.66027 299.19349 DYNA PROP> 21.35395 -3758.47134 2099.48610 20.78566 2998.49243 DYNA INTERN> 675.66626 931.45000 0.00000 381.11172 312.18030 DYNA EXTERN> -1873.98525 -3735.64590 0.00000 -2511.43740 0.00000 DYNA PRESS> 0.00000 -1998.99495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 424200 848.40000 -3779.25700 2041.40327 -5820.66027 299.19349 DYNA PROP> 21.35395 -3757.09310 2099.48610 22.16390 2998.49243 DYNA INTERN> 675.66626 931.45000 0.00000 381.11172 312.18030 DYNA EXTERN> -1873.98525 -3735.64590 0.00000 -2511.43740 0.00000 DYNA PRESS> 0.00000 -1998.99495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424200 UPDECI: Nonbond update at step 424220 UPDECI: Nonbond update at step 424240 UPDECI: Nonbond update at step 424260 UPDECI: Nonbond update at step 424280 DYNA> 424300 848.60000 -3777.16743 2006.54931 -5783.71675 294.08520 DYNA PROP> 21.62251 -3759.85556 2067.43890 17.31187 2550.02045 DYNA INTERN> 688.17639 987.04405 0.00000 383.42762 290.52567 DYNA EXTERN> -1880.87738 -3709.38594 0.00000 -2542.62715 0.00000 DYNA PRESS> 0.00000 -1700.01363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424300 UPDECI: Nonbond update at step 424320 UPDECI: Nonbond update at step 424340 UPDECI: Nonbond update at step 424360 UPDECI: Nonbond update at step 424380 DYNA> 424400 848.80000 -3779.49328 2050.39073 -5829.88401 300.51072 DYNA PROP> 21.39225 -3760.07095 2109.94109 19.42233 2498.76595 DYNA INTERN> 665.92698 939.62207 0.00000 385.29409 305.56258 DYNA EXTERN> -1851.07001 -3735.82724 0.00000 -2539.39247 0.00000 DYNA PRESS> 0.00000 -1665.84397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 424400 848.80000 -3779.49328 2050.39073 -5829.88401 300.51072 DYNA PROP> 21.39225 -3760.96824 2109.94109 18.52504 2498.76595 DYNA INTERN> 665.92698 939.62207 0.00000 385.29409 305.56258 DYNA EXTERN> -1851.07001 -3735.82724 0.00000 -2539.39247 0.00000 DYNA PRESS> 0.00000 -1665.84397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424400 UPDECI: Nonbond update at step 424420 UPDECI: Nonbond update at step 424440 UPDECI: Nonbond update at step 424460 UPDECI: Nonbond update at step 424480 DYNA> 424500 849.00000 -3778.44853 2052.00209 -5830.45063 300.74688 DYNA PROP> 21.47417 -3759.75486 2111.59990 18.69368 2722.91593 DYNA INTERN> 643.34771 983.75371 0.00000 382.55408 296.98916 DYNA EXTERN> -1874.13155 -3729.82004 0.00000 -2533.14369 0.00000 DYNA PRESS> 0.00000 -1815.27729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424500 UPDECI: Nonbond update at step 424520 UPDECI: Nonbond update at step 424540 UPDECI: Nonbond update at step 424560 UPDECI: Nonbond update at step 424580 DYNA> 424600 849.20000 -3778.39580 2012.66071 -5791.05650 294.98091 DYNA PROP> 21.43721 -3758.71031 2071.88111 19.68549 2615.62927 DYNA INTERN> 678.68366 978.98548 0.00000 391.04691 285.41447 DYNA EXTERN> -1879.02895 -3703.81052 0.00000 -2542.34755 0.00000 DYNA PRESS> 0.00000 -1743.75285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 424600 849.20000 -3778.39580 2012.66071 -5791.05650 294.98091 DYNA PROP> 21.43721 -3753.07644 2071.88111 25.31936 2615.62927 DYNA INTERN> 678.68366 978.98548 0.00000 391.04691 285.41447 DYNA EXTERN> -1879.02895 -3703.81052 0.00000 -2542.34755 0.00000 DYNA PRESS> 0.00000 -1743.75285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424600 UPDECI: Nonbond update at step 424620 UPDECI: Nonbond update at step 424640 UPDECI: Nonbond update at step 424660 UPDECI: Nonbond update at step 424680 DYNA> 424700 849.40000 -3780.60862 2070.98290 -5851.59152 303.52876 DYNA PROP> 20.68253 -3758.52250 2126.61575 22.08613 1398.53176 DYNA INTERN> 617.21437 958.05703 0.00000 389.71706 291.47343 DYNA EXTERN> -1841.02196 -3718.26268 0.00000 -2548.76877 0.00000 DYNA PRESS> 0.00000 -932.35451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424700 UPDECI: Nonbond update at step 424720 UPDECI: Nonbond update at step 424740 UPDECI: Nonbond update at step 424760 UPDECI: Nonbond update at step 424780 DYNA> 424800 849.60000 -3776.96276 2045.47827 -5822.44103 299.79073 DYNA PROP> 21.25331 -3757.65899 2103.85484 19.30377 921.02748 DYNA INTERN> 656.82144 928.43743 0.00000 397.35758 282.35889 DYNA EXTERN> -1841.64421 -3722.31058 0.00000 -2523.46157 0.00000 DYNA PRESS> 0.00000 -614.01832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 424800 849.60000 -3776.96276 2045.47827 -5822.44103 299.79073 DYNA PROP> 21.25331 -3751.56115 2103.85484 25.40161 921.02748 DYNA INTERN> 656.82144 928.43743 0.00000 397.35758 282.35889 DYNA EXTERN> -1841.64421 -3722.31058 0.00000 -2523.46157 0.00000 DYNA PRESS> 0.00000 -614.01832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424800 UPDECI: Nonbond update at step 424820 UPDECI: Nonbond update at step 424840 UPDECI: Nonbond update at step 424860 UPDECI: Nonbond update at step 424880 DYNA> 424900 849.80000 -3775.72986 2023.73602 -5799.46589 296.60413 DYNA PROP> 21.40860 -3757.53520 2082.54750 18.19466 3129.42178 DYNA INTERN> 663.91076 984.50059 0.00000 391.88160 292.35561 DYNA EXTERN> -1884.20216 -3716.73118 0.00000 -2531.18111 0.00000 DYNA PRESS> 0.00000 -2086.28119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 424900 UPDECI: Nonbond update at step 424920 UPDECI: Nonbond update at step 424940 UPDECI: Nonbond update at step 424960 UPDECI: Nonbond update at step 424980 DYNA> 425000 850.00000 -3776.47161 2032.22027 -5808.69189 297.84761 DYNA PROP> 21.39258 -3757.74985 2091.37988 18.72177 2537.16624 DYNA INTERN> 673.99943 929.67043 0.00000 386.48947 316.06298 DYNA EXTERN> -1861.14773 -3731.51182 0.00000 -2522.25464 0.00000 DYNA PRESS> 0.00000 -1691.44416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 850.00000 -3778.05972 2045.35428 -5823.41400 299.77256 AVER PROP> 21.31641 -3758.52339 2103.96761 19.53633 2144.80890 AVER INTERN> 665.81748 945.78617 0.00000 384.02073 300.28702 AVER EXTERN> -1866.95129 -3726.20921 0.00000 -2526.16491 0.00000 AVER PRESS> 0.00000 -1429.87260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 850.00000 1.42103 25.17681 25.85041 3.68998 FLUC PROP> 0.22672 0.81067 24.57077 1.20479 759.60083 FLUC INTERN> 17.43169 21.60427 0.00000 12.43596 11.88059 FLUC EXTERN> 24.31779 17.28138 0.00000 16.47868 0.00000 FLUC PRESS> 0.00000 506.40056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.05303571E-04 7.05303571E-04 E AT STEP 0 : -3758.8764 -3758.8764 CORR. COEFFICIENT : 0.25115373 0.25115373 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 425000 850.00000 -3776.47161 2032.22027 -5808.69189 297.84761 DYNA PROP> 21.39258 -3754.43180 2091.37988 22.03981 2537.16624 DYNA INTERN> 673.99943 929.67043 0.00000 386.48947 316.06298 DYNA EXTERN> -1861.14773 -3731.51182 0.00000 -2522.25464 0.00000 DYNA PRESS> 0.00000 -1691.44416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425000 UPDECI: Nonbond update at step 425020 UPDECI: Nonbond update at step 425040 UPDECI: Nonbond update at step 425060 UPDECI: Nonbond update at step 425080 DYNA> 425100 850.20000 -3777.98529 2049.92712 -5827.91241 300.44277 DYNA PROP> 21.06471 -3757.37337 2106.97909 20.61192 1502.60139 DYNA INTERN> 651.14873 964.30197 0.00000 371.14920 303.02731 DYNA EXTERN> -1872.50278 -3745.27805 0.00000 -2499.75879 0.00000 DYNA PRESS> 0.00000 -1001.73426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425100 UPDECI: Nonbond update at step 425120 UPDECI: Nonbond update at step 425140 UPDECI: Nonbond update at step 425160 UPDECI: Nonbond update at step 425180 DYNA> 425200 850.40000 -3776.55906 2033.96317 -5810.52223 298.10305 DYNA PROP> 21.58168 -3758.02649 2093.65299 18.53257 1320.52795 DYNA INTERN> 643.17806 948.38738 0.00000 385.00183 314.94601 DYNA EXTERN> -1871.60324 -3740.42036 0.00000 -2490.01190 0.00000 DYNA PRESS> 0.00000 -880.35197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 425200 850.40000 -3776.55906 2033.96317 -5810.52223 298.10305 DYNA PROP> 21.58168 -3758.21739 2093.65299 18.34168 1320.52795 DYNA INTERN> 643.17806 948.38738 0.00000 385.00183 314.94601 DYNA EXTERN> -1871.60324 -3740.42036 0.00000 -2490.01190 0.00000 DYNA PRESS> 0.00000 -880.35197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425200 UPDECI: Nonbond update at step 425220 UPDECI: Nonbond update at step 425240 UPDECI: Nonbond update at step 425260 UPDECI: Nonbond update at step 425280 DYNA> 425300 850.60000 -3778.73749 2042.37839 -5821.11589 299.33641 DYNA PROP> 21.11693 -3757.89545 2100.34853 20.84204 1523.13561 DYNA INTERN> 638.45798 977.45490 0.00000 379.59860 282.77547 DYNA EXTERN> -1862.46009 -3725.77394 0.00000 -2511.16881 0.00000 DYNA PRESS> 0.00000 -1015.42374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425300 UPDECI: Nonbond update at step 425320 UPDECI: Nonbond update at step 425340 UPDECI: Nonbond update at step 425360 UPDECI: Nonbond update at step 425380 DYNA> 425400 850.80000 -3777.05752 2029.16821 -5806.22573 297.40029 DYNA PROP> 21.43662 -3758.16187 2089.04095 18.89565 2192.28778 DYNA INTERN> 689.68388 947.27085 0.00000 379.83833 302.33592 DYNA EXTERN> -1845.72329 -3741.93753 0.00000 -2537.69391 0.00000 DYNA PRESS> 0.00000 -1461.52519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 425400 850.80000 -3777.05752 2029.16821 -5806.22573 297.40029 DYNA PROP> 21.43662 -3751.05069 2089.04095 26.00683 2192.28778 DYNA INTERN> 689.68388 947.27085 0.00000 379.83833 302.33592 DYNA EXTERN> -1845.72329 -3741.93753 0.00000 -2537.69391 0.00000 DYNA PRESS> 0.00000 -1461.52519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425400 UPDECI: Nonbond update at step 425420 UPDECI: Nonbond update at step 425440 UPDECI: Nonbond update at step 425460 UPDECI: Nonbond update at step 425480 DYNA> 425500 851.00000 -3777.49275 1999.20410 -5776.69685 293.00867 DYNA PROP> 21.45002 -3758.96808 2059.08578 18.52467 2169.93767 DYNA INTERN> 677.84542 991.34280 0.00000 366.25167 307.41101 DYNA EXTERN> -1868.49829 -3700.58191 0.00000 -2550.46756 0.00000 DYNA PRESS> 0.00000 -1446.62511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425500 UPDECI: Nonbond update at step 425520 UPDECI: Nonbond update at step 425540 UPDECI: Nonbond update at step 425560 UPDECI: Nonbond update at step 425580 DYNA> 425600 851.20000 -3778.19849 1984.98907 -5763.18756 290.92528 DYNA PROP> 21.61480 -3759.68808 2044.71169 18.51042 3874.55948 DYNA INTERN> 693.62998 939.92656 0.00000 382.70953 298.11027 DYNA EXTERN> -1859.21063 -3658.17564 0.00000 -2560.17762 0.00000 DYNA PRESS> 0.00000 -2583.03965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 425600 851.20000 -3778.19849 1984.98907 -5763.18756 290.92528 DYNA PROP> 21.61480 -3761.07472 2044.71169 17.12378 3874.55948 DYNA INTERN> 693.62998 939.92656 0.00000 382.70953 298.11027 DYNA EXTERN> -1859.21063 -3658.17564 0.00000 -2560.17762 0.00000 DYNA PRESS> 0.00000 -2583.03965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425600 UPDECI: Nonbond update at step 425620 UPDECI: Nonbond update at step 425640 UPDECI: Nonbond update at step 425660 UPDECI: Nonbond update at step 425680 DYNA> 425700 851.40000 -3780.23338 2017.95309 -5798.18647 295.75657 DYNA PROP> 21.33581 -3759.51313 2075.73468 20.72025 2919.27396 DYNA INTERN> 691.93671 927.05302 0.00000 364.80451 302.31300 DYNA EXTERN> -1851.61699 -3682.49858 0.00000 -2550.17813 0.00000 DYNA PRESS> 0.00000 -1946.18264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425700 UPDECI: Nonbond update at step 425720 UPDECI: Nonbond update at step 425740 UPDECI: Nonbond update at step 425760 UPDECI: Nonbond update at step 425780 DYNA> 425800 851.60000 -3779.26370 2073.99054 -5853.25424 303.96957 DYNA PROP> 21.34980 -3759.04913 2132.19093 20.21457 2660.21231 DYNA INTERN> 687.32104 906.22627 0.00000 368.87841 293.41335 DYNA EXTERN> -1871.64442 -3699.60968 0.00000 -2537.83921 0.00000 DYNA PRESS> 0.00000 -1773.47488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 425800 851.60000 -3779.26370 2073.99054 -5853.25424 303.96957 DYNA PROP> 21.34980 -3757.88087 2132.19093 21.38283 2660.21231 DYNA INTERN> 687.32104 906.22627 0.00000 368.87841 293.41335 DYNA EXTERN> -1871.64442 -3699.60968 0.00000 -2537.83921 0.00000 DYNA PRESS> 0.00000 -1773.47488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425800 UPDECI: Nonbond update at step 425820 UPDECI: Nonbond update at step 425840 UPDECI: Nonbond update at step 425860 UPDECI: Nonbond update at step 425880 DYNA> 425900 851.80000 -3780.44281 2090.33906 -5870.78187 306.36565 DYNA PROP> 21.08111 -3758.94358 2147.48876 21.49923 1684.51801 DYNA INTERN> 658.44951 889.04005 0.00000 369.53533 294.15346 DYNA EXTERN> -1827.69875 -3707.72545 0.00000 -2546.53602 0.00000 DYNA PRESS> 0.00000 -1123.01201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 425900 UPDECI: Nonbond update at step 425920 UPDECI: Nonbond update at step 425940 UPDECI: Nonbond update at step 425960 UPDECI: Nonbond update at step 425980 DYNA> 426000 852.00000 -3777.03206 2019.81865 -5796.85071 296.02999 DYNA PROP> 21.69161 -3759.15053 2080.18631 17.88153 2147.42329 DYNA INTERN> 682.24220 954.74827 0.00000 389.93502 322.50765 DYNA EXTERN> -1873.74567 -3737.15543 0.00000 -2535.38276 0.00000 DYNA PRESS> 0.00000 -1431.61553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 852.00000 -3778.13532 2037.37058 -5815.50590 298.60245 AVER PROP> 21.33737 -3758.58271 2096.03280 19.55261 2043.48274 AVER INTERN> 669.60666 944.76159 0.00000 377.36525 301.43811 AVER EXTERN> -1862.69658 -3715.24777 0.00000 -2530.73316 0.00000 AVER PRESS> 0.00000 -1362.32182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 852.00000 1.37799 25.30414 25.79333 3.70864 FLUC PROP> 0.22534 0.81485 24.67795 1.19923 741.59096 FLUC INTERN> 17.98439 21.58648 0.00000 13.03791 11.80132 FLUC EXTERN> 21.34325 31.77979 0.00000 22.54110 0.00000 FLUC PRESS> 0.00000 494.39397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.15611938E-03 -2.15611938E-03 E AT STEP 0 : -3757.5036 -3757.5036 CORR. COEFFICIENT : -0.76383938 -0.76383938 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 426000 852.00000 -3777.03206 2019.81865 -5796.85071 296.02999 DYNA PROP> 21.69161 -3758.32927 2080.18631 18.70279 2147.42329 DYNA INTERN> 682.24220 954.74827 0.00000 389.93502 322.50765 DYNA EXTERN> -1873.74567 -3737.15543 0.00000 -2535.38276 0.00000 DYNA PRESS> 0.00000 -1431.61553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426000 UPDECI: Nonbond update at step 426020 UPDECI: Nonbond update at step 426040 UPDECI: Nonbond update at step 426060 UPDECI: Nonbond update at step 426080 DYNA> 426100 852.20000 -3777.93942 2016.76653 -5794.70595 295.58267 DYNA PROP> 21.56282 -3758.39614 2075.59968 19.54328 310.44902 DYNA INTERN> 674.71021 923.11484 0.00000 385.13571 311.35860 DYNA EXTERN> -1828.58958 -3740.94792 0.00000 -2519.48781 0.00000 DYNA PRESS> 0.00000 -206.96602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426100 UPDECI: Nonbond update at step 426120 UPDECI: Nonbond update at step 426140 UPDECI: Nonbond update at step 426160 UPDECI: Nonbond update at step 426180 DYNA> 426200 852.40000 -3777.63177 2022.89946 -5800.53123 296.48152 DYNA PROP> 21.55773 -3758.29350 2082.20958 19.33827 1159.37076 DYNA INTERN> 694.27351 927.89503 0.00000 414.58382 293.08652 DYNA EXTERN> -1843.34372 -3755.31385 0.00000 -2531.71253 0.00000 DYNA PRESS> 0.00000 -772.91384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 426200 852.40000 -3777.63177 2022.89946 -5800.53123 296.48152 DYNA PROP> 21.55773 -3764.64178 2082.20958 12.98998 1159.37076 DYNA INTERN> 694.27351 927.89503 0.00000 414.58382 293.08652 DYNA EXTERN> -1843.34372 -3755.31385 0.00000 -2531.71253 0.00000 DYNA PRESS> 0.00000 -772.91384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426200 UPDECI: Nonbond update at step 426220 UPDECI: Nonbond update at step 426240 UPDECI: Nonbond update at step 426260 UPDECI: Nonbond update at step 426280 DYNA> 426300 852.60000 -3780.68254 2076.85774 -5857.54028 304.38979 DYNA PROP> 20.98369 -3758.96037 2134.22643 21.72217 2027.98964 DYNA INTERN> 632.55936 928.02127 0.00000 393.38680 301.96614 DYNA EXTERN> -1864.13617 -3715.27312 0.00000 -2534.06456 0.00000 DYNA PRESS> 0.00000 -1351.99309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426300 UPDECI: Nonbond update at step 426320 UPDECI: Nonbond update at step 426340 UPDECI: Nonbond update at step 426360 UPDECI: Nonbond update at step 426380 DYNA> 426400 852.80000 -3779.69113 2036.78170 -5816.47283 298.51614 DYNA PROP> 21.43652 -3758.83826 2094.54637 20.85286 2738.61129 DYNA INTERN> 709.88960 892.46327 0.00000 410.59262 305.54872 DYNA EXTERN> -1873.12703 -3715.65679 0.00000 -2546.18322 0.00000 DYNA PRESS> 0.00000 -1825.74086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 426400 852.80000 -3779.69113 2036.78170 -5816.47283 298.51614 DYNA PROP> 21.43652 -3762.14821 2094.54637 17.54291 2738.61129 DYNA INTERN> 709.88960 892.46327 0.00000 410.59262 305.54872 DYNA EXTERN> -1873.12703 -3715.65679 0.00000 -2546.18322 0.00000 DYNA PRESS> 0.00000 -1825.74086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426400 UPDECI: Nonbond update at step 426420 UPDECI: Nonbond update at step 426440 UPDECI: Nonbond update at step 426460 UPDECI: Nonbond update at step 426480 DYNA> 426500 853.00000 -3778.16720 2037.63659 -5815.80380 298.64144 DYNA PROP> 21.38674 -3758.78294 2096.61598 19.38426 1616.35393 DYNA INTERN> 651.33790 941.03130 0.00000 387.83568 307.53860 DYNA EXTERN> -1839.78894 -3726.63547 0.00000 -2537.12288 0.00000 DYNA PRESS> 0.00000 -1077.56928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426500 UPDECI: Nonbond update at step 426520 UPDECI: Nonbond update at step 426540 UPDECI: Nonbond update at step 426560 UPDECI: Nonbond update at step 426580 DYNA> 426600 853.20000 -3777.90212 2044.01649 -5821.91861 299.57649 DYNA PROP> 21.23954 -3757.92351 2101.85268 19.97861 1752.26141 DYNA INTERN> 664.33244 921.60911 0.00000 393.78372 315.33458 DYNA EXTERN> -1886.65472 -3700.06142 0.00000 -2530.26232 0.00000 DYNA PRESS> 0.00000 -1168.17427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 426600 853.20000 -3777.90212 2044.01649 -5821.91861 299.57649 DYNA PROP> 21.23954 -3757.82284 2101.85268 20.07928 1752.26141 DYNA INTERN> 664.33244 921.60911 0.00000 393.78372 315.33458 DYNA EXTERN> -1886.65472 -3700.06142 0.00000 -2530.26232 0.00000 DYNA PRESS> 0.00000 -1168.17427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426600 UPDECI: Nonbond update at step 426620 UPDECI: Nonbond update at step 426640 UPDECI: Nonbond update at step 426660 UPDECI: Nonbond update at step 426680 DYNA> 426700 853.40000 -3777.22805 2033.46768 -5810.69573 298.03043 DYNA PROP> 21.12619 -3757.41617 2090.80734 19.81189 1548.59003 DYNA INTERN> 641.41838 941.42245 0.00000 395.18161 309.26625 DYNA EXTERN> -1844.38938 -3719.36513 0.00000 -2534.22991 0.00000 DYNA PRESS> 0.00000 -1032.39335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426700 UPDECI: Nonbond update at step 426720 UPDECI: Nonbond update at step 426740 UPDECI: Nonbond update at step 426760 UPDECI: Nonbond update at step 426780 DYNA> 426800 853.60000 -3776.13408 2020.62684 -5796.76092 296.14844 DYNA PROP> 21.31216 -3757.43699 2079.43715 18.69708 2928.80955 DYNA INTERN> 679.75170 910.47086 0.00000 389.64348 298.44528 DYNA EXTERN> -1861.31050 -3678.02244 0.00000 -2535.73930 0.00000 DYNA PRESS> 0.00000 -1952.53970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 426800 853.60000 -3776.13408 2020.62684 -5796.76092 296.14844 DYNA PROP> 21.31216 -3760.39986 2079.43715 15.73422 2928.80955 DYNA INTERN> 679.75170 910.47086 0.00000 389.64348 298.44528 DYNA EXTERN> -1861.31050 -3678.02244 0.00000 -2535.73930 0.00000 DYNA PRESS> 0.00000 -1952.53970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426800 UPDECI: Nonbond update at step 426820 UPDECI: Nonbond update at step 426840 UPDECI: Nonbond update at step 426860 UPDECI: Nonbond update at step 426880 DYNA> 426900 853.80000 -3777.57885 2070.09923 -5847.67808 303.39925 DYNA PROP> 21.23666 -3757.72399 2128.09904 19.85486 1572.63698 DYNA INTERN> 645.30336 938.55423 0.00000 392.72839 294.03861 DYNA EXTERN> -1834.12020 -3751.78903 0.00000 -2532.39343 0.00000 DYNA PRESS> 0.00000 -1048.42465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 426900 UPDECI: Nonbond update at step 426920 UPDECI: Nonbond update at step 426940 UPDECI: Nonbond update at step 426960 UPDECI: Nonbond update at step 426980 DYNA> 427000 854.00000 -3780.10804 2031.19023 -5811.29827 297.69664 DYNA PROP> 21.04540 -3758.78202 2088.17462 21.32602 1841.74505 DYNA INTERN> 650.62195 956.16442 0.00000 397.15845 306.44367 DYNA EXTERN> -1812.01482 -3777.33563 0.00000 -2532.33631 0.00000 DYNA PRESS> 0.00000 -1227.83004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 854.00000 -3777.82367 2034.32355 -5812.14722 298.15587 AVER PROP> 21.35512 -3758.27267 2092.97414 19.55100 2084.86200 AVER INTERN> 671.53433 934.16541 0.00000 390.20676 308.23656 AVER EXTERN> -1855.27183 -3726.18354 0.00000 -2534.83493 0.00000 AVER PRESS> 0.00000 -1389.90800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 854.00000 1.23548 23.07913 23.83297 3.38254 FLUC PROP> 0.20989 0.62510 22.49179 1.10127 769.14331 FLUC INTERN> 18.64076 18.41579 0.00000 12.78463 11.80910 FLUC EXTERN> 18.81160 20.52413 0.00000 5.28455 0.00000 FLUC PRESS> 0.00000 512.76221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03615893E-03 1.03615893E-03 E AT STEP 0 : -3758.7913 -3758.7913 CORR. COEFFICIENT : 0.47850428 0.47850428 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 427000 854.00000 -3780.10804 2031.19023 -5811.29827 297.69664 DYNA PROP> 21.04540 -3766.57258 2088.17462 13.53546 1841.74505 DYNA INTERN> 650.62195 956.16442 0.00000 397.15845 306.44367 DYNA EXTERN> -1812.01482 -3777.33563 0.00000 -2532.33631 0.00000 DYNA PRESS> 0.00000 -1227.83004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427000 UPDECI: Nonbond update at step 427020 UPDECI: Nonbond update at step 427040 UPDECI: Nonbond update at step 427060 UPDECI: Nonbond update at step 427080 DYNA> 427100 854.20000 -3779.62117 2026.01548 -5805.63665 296.93822 DYNA PROP> 21.23506 -3758.89933 2083.72245 20.72184 1592.33240 DYNA INTERN> 649.88116 896.87956 0.00000 414.37418 297.60881 DYNA EXTERN> -1812.59902 -3720.15809 0.00000 -2531.62325 0.00000 DYNA PRESS> 0.00000 -1061.55494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427100 UPDECI: Nonbond update at step 427120 UPDECI: Nonbond update at step 427140 UPDECI: Nonbond update at step 427160 UPDECI: Nonbond update at step 427180 DYNA> 427200 854.40000 -3778.64813 2019.05747 -5797.70560 295.91843 DYNA PROP> 21.28510 -3758.43281 2077.79461 20.21532 1384.72043 DYNA INTERN> 663.37508 959.61120 0.00000 393.11283 315.06152 DYNA EXTERN> -1854.49383 -3732.59478 0.00000 -2541.77761 0.00000 DYNA PRESS> 0.00000 -923.14695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 427200 854.40000 -3778.64813 2019.05747 -5797.70560 295.91843 DYNA PROP> 21.28510 -3756.52820 2077.79461 22.11993 1384.72043 DYNA INTERN> 663.37508 959.61120 0.00000 393.11283 315.06152 DYNA EXTERN> -1854.49383 -3732.59478 0.00000 -2541.77761 0.00000 DYNA PRESS> 0.00000 -923.14695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427200 UPDECI: Nonbond update at step 427220 UPDECI: Nonbond update at step 427240 UPDECI: Nonbond update at step 427260 UPDECI: Nonbond update at step 427280 DYNA> 427300 854.60000 -3777.71138 2016.64349 -5794.35487 295.56463 DYNA PROP> 21.31460 -3757.83731 2074.94053 19.87406 1267.89404 DYNA INTERN> 679.06174 943.23103 0.00000 395.83093 305.52243 DYNA EXTERN> -1861.21705 -3707.47063 0.00000 -2549.31332 0.00000 DYNA PRESS> 0.00000 -845.26270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427300 UPDECI: Nonbond update at step 427320 UPDECI: Nonbond update at step 427340 UPDECI: Nonbond update at step 427360 UPDECI: Nonbond update at step 427380 DYNA> 427400 854.80000 -3776.32752 2011.66762 -5787.99514 294.83536 DYNA PROP> 21.53406 -3757.61612 2070.99902 18.71140 3056.64221 DYNA INTERN> 688.82422 927.47961 0.00000 396.41647 297.70468 DYNA EXTERN> -1849.74759 -3700.07045 0.00000 -2548.60208 0.00000 DYNA PRESS> 0.00000 -2037.76147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 427400 854.80000 -3776.32752 2011.66762 -5787.99514 294.83536 DYNA PROP> 21.53406 -3758.90173 2070.99902 17.42579 3056.64221 DYNA INTERN> 688.82422 927.47961 0.00000 396.41647 297.70468 DYNA EXTERN> -1849.74759 -3700.07045 0.00000 -2548.60208 0.00000 DYNA PRESS> 0.00000 -2037.76147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427400 UPDECI: Nonbond update at step 427420 UPDECI: Nonbond update at step 427440 UPDECI: Nonbond update at step 427460 UPDECI: Nonbond update at step 427480 DYNA> 427500 855.00000 -3776.53245 2063.78938 -5840.32183 302.47446 DYNA PROP> 21.64559 -3757.67298 2123.10198 18.85947 1836.73455 DYNA INTERN> 675.85476 914.63435 0.00000 378.54521 294.89482 DYNA EXTERN> -1825.50683 -3736.16943 0.00000 -2542.57470 0.00000 DYNA PRESS> 0.00000 -1224.48970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427500 UPDECI: Nonbond update at step 427520 UPDECI: Nonbond update at step 427540 UPDECI: Nonbond update at step 427560 UPDECI: Nonbond update at step 427580 DYNA> 427600 855.20000 -3775.95371 2038.12483 -5814.07855 298.71300 DYNA PROP> 21.54841 -3757.95900 2097.67081 17.99471 2713.66975 DYNA INTERN> 673.71973 947.06806 0.00000 385.49214 306.41570 DYNA EXTERN> -1854.66717 -3730.55755 0.00000 -2541.54945 0.00000 DYNA PRESS> 0.00000 -1809.11317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 427600 855.20000 -3775.95371 2038.12483 -5814.07855 298.71300 DYNA PROP> 21.54841 -3759.86086 2097.67081 16.09285 2713.66975 DYNA INTERN> 673.71973 947.06806 0.00000 385.49214 306.41570 DYNA EXTERN> -1854.66717 -3730.55755 0.00000 -2541.54945 0.00000 DYNA PRESS> 0.00000 -1809.11317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427600 UPDECI: Nonbond update at step 427620 UPDECI: Nonbond update at step 427640 UPDECI: Nonbond update at step 427660 UPDECI: Nonbond update at step 427680 DYNA> 427700 855.40000 -3779.05571 2037.55422 -5816.60993 298.62937 DYNA PROP> 20.94903 -3757.85497 2094.74053 21.20074 3454.66110 DYNA INTERN> 659.48435 971.16458 0.00000 357.12441 304.34479 DYNA EXTERN> -1845.79759 -3711.09357 0.00000 -2551.83690 0.00000 DYNA PRESS> 0.00000 -2303.10740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427700 UPDECI: Nonbond update at step 427720 UPDECI: Nonbond update at step 427740 UPDECI: Nonbond update at step 427760 UPDECI: Nonbond update at step 427780 DYNA> 427800 855.60000 -3777.38732 2007.73950 -5785.12682 294.25964 DYNA PROP> 21.45433 -3759.44969 2067.19826 17.93764 3024.47439 DYNA INTERN> 687.20993 948.40774 0.00000 399.52645 298.05521 DYNA EXTERN> -1859.60623 -3704.16093 0.00000 -2554.55898 0.00000 DYNA PRESS> 0.00000 -2016.31626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 427800 855.60000 -3777.38732 2007.73950 -5785.12682 294.25964 DYNA PROP> 21.45433 -3769.51591 2067.19826 7.87141 3024.47439 DYNA INTERN> 687.20993 948.40774 0.00000 399.52645 298.05521 DYNA EXTERN> -1859.60623 -3704.16093 0.00000 -2554.55898 0.00000 DYNA PRESS> 0.00000 -2016.31626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427800 UPDECI: Nonbond update at step 427820 UPDECI: Nonbond update at step 427840 UPDECI: Nonbond update at step 427860 UPDECI: Nonbond update at step 427880 DYNA> 427900 855.80000 -3779.48646 2028.38017 -5807.86663 297.28479 DYNA PROP> 21.23644 -3759.78728 2086.69801 19.69918 1284.85109 DYNA INTERN> 658.04781 938.84766 0.00000 390.51850 319.29394 DYNA EXTERN> -1839.87977 -3732.24209 0.00000 -2542.45268 0.00000 DYNA PRESS> 0.00000 -856.56739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 427900 UPDECI: Nonbond update at step 427920 UPDECI: Nonbond update at step 427940 UPDECI: Nonbond update at step 427960 UPDECI: Nonbond update at step 427980 DYNA> 428000 856.00000 -3778.31452 2045.03004 -5823.34457 299.72504 DYNA PROP> 21.41597 -3759.56496 2104.56214 18.74957 2541.81672 DYNA INTERN> 669.57399 927.97677 0.00000 372.77779 332.59070 DYNA EXTERN> -1864.35367 -3712.89431 0.00000 -2549.01584 0.00000 DYNA PRESS> 0.00000 -1694.54448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 856.00000 -3777.99444 2029.86927 -5807.86370 297.50304 AVER PROP> 21.35937 -3758.43970 2088.52954 19.55473 2060.55037 AVER INTERN> 669.40562 937.19301 0.00000 391.51922 305.21821 AVER EXTERN> -1844.60480 -3721.62412 0.00000 -2544.97085 0.00000 AVER PRESS> 0.00000 -1373.70025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 856.00000 1.46023 25.00831 25.86708 3.66529 FLUC PROP> 0.24748 0.80347 24.22584 1.33880 781.85880 FLUC INTERN> 18.11382 21.10542 0.00000 11.67383 12.79093 FLUC EXTERN> 17.49391 18.45401 0.00000 6.80923 0.00000 FLUC PRESS> 0.00000 521.23920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.04264825E-03 -1.04264825E-03 E AT STEP 0 : -3757.9179 -3757.9179 CORR. COEFFICIENT : -0.37460905 -0.37460905 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 428000 856.00000 -3778.31452 2045.03004 -5823.34457 299.72504 DYNA PROP> 21.41597 -3755.65655 2104.56214 22.65798 2541.81672 DYNA INTERN> 669.57399 927.97677 0.00000 372.77779 332.59070 DYNA EXTERN> -1864.35367 -3712.89431 0.00000 -2549.01584 0.00000 DYNA PRESS> 0.00000 -1694.54448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428000 UPDECI: Nonbond update at step 428020 UPDECI: Nonbond update at step 428040 UPDECI: Nonbond update at step 428060 UPDECI: Nonbond update at step 428080 DYNA> 428100 856.20000 -3776.56366 2034.24660 -5810.81025 298.14459 DYNA PROP> 21.59017 -3758.22804 2093.62102 18.33561 1791.05694 DYNA INTERN> 666.16304 937.06122 0.00000 399.70020 307.64928 DYNA EXTERN> -1864.58055 -3714.71336 0.00000 -2542.09008 0.00000 DYNA PRESS> 0.00000 -1194.03796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428100 UPDECI: Nonbond update at step 428120 UPDECI: Nonbond update at step 428140 UPDECI: Nonbond update at step 428160 UPDECI: Nonbond update at step 428180 DYNA> 428200 856.40000 -3775.66124 2004.17292 -5779.83417 293.73691 DYNA PROP> 21.47780 -3756.93763 2063.23563 18.72361 2510.58136 DYNA INTERN> 677.76557 927.15399 0.00000 427.75175 302.81264 DYNA EXTERN> -1875.15034 -3698.72375 0.00000 -2541.44404 0.00000 DYNA PRESS> 0.00000 -1673.72091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 428200 856.40000 -3775.66124 2004.17292 -5779.83417 293.73691 DYNA PROP> 21.47780 -3761.29313 2063.23563 14.36812 2510.58136 DYNA INTERN> 677.76557 927.15399 0.00000 427.75175 302.81264 DYNA EXTERN> -1875.15034 -3698.72375 0.00000 -2541.44404 0.00000 DYNA PRESS> 0.00000 -1673.72091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428200 UPDECI: Nonbond update at step 428220 UPDECI: Nonbond update at step 428240 UPDECI: Nonbond update at step 428260 UPDECI: Nonbond update at step 428280 DYNA> 428300 856.60000 -3776.17684 2042.32493 -5818.50177 299.32857 DYNA PROP> 21.16844 -3756.64090 2100.00291 19.53594 1954.29552 DYNA INTERN> 657.70374 920.43269 0.00000 411.78443 306.61377 DYNA EXTERN> -1856.54679 -3730.00564 0.00000 -2528.48399 0.00000 DYNA PRESS> 0.00000 -1302.86368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428300 UPDECI: Nonbond update at step 428320 UPDECI: Nonbond update at step 428340 UPDECI: Nonbond update at step 428360 UPDECI: Nonbond update at step 428380 DYNA> 428400 856.80000 -3776.41555 2009.89505 -5786.31060 294.57556 DYNA PROP> 21.22230 -3757.81895 2068.64363 18.59661 3109.47197 DYNA INTERN> 656.28518 947.31847 0.00000 415.59876 322.45305 DYNA EXTERN> -1881.63823 -3708.54394 0.00000 -2537.78389 0.00000 DYNA PRESS> 0.00000 -2072.98131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 428400 856.80000 -3776.41555 2009.89505 -5786.31060 294.57556 DYNA PROP> 21.22230 -3751.90500 2068.64363 24.51055 3109.47197 DYNA INTERN> 656.28518 947.31847 0.00000 415.59876 322.45305 DYNA EXTERN> -1881.63823 -3708.54394 0.00000 -2537.78389 0.00000 DYNA PRESS> 0.00000 -2072.98131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428400 UPDECI: Nonbond update at step 428420 UPDECI: Nonbond update at step 428440 UPDECI: Nonbond update at step 428460 UPDECI: Nonbond update at step 428480 DYNA> 428500 857.00000 -3777.75781 2028.66849 -5806.42630 297.32705 DYNA PROP> 21.04980 -3758.09917 2086.47223 19.65864 1954.23866 DYNA INTERN> 657.49058 925.48634 0.00000 404.86392 308.89056 DYNA EXTERN> -1853.57285 -3710.68606 0.00000 -2538.89879 0.00000 DYNA PRESS> 0.00000 -1302.82577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428500 UPDECI: Nonbond update at step 428520 UPDECI: Nonbond update at step 428540 UPDECI: Nonbond update at step 428560 UPDECI: Nonbond update at step 428580 DYNA> 428600 857.20000 -3775.25640 2017.21612 -5792.47252 295.64856 DYNA PROP> 21.46836 -3758.63322 2077.62738 16.62319 2340.66216 DYNA INTERN> 716.59480 928.14748 0.00000 384.57160 307.76838 DYNA EXTERN> -1828.95716 -3758.29835 0.00000 -2542.29927 0.00000 DYNA PRESS> 0.00000 -1560.44144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 428600 857.20000 -3775.25640 2017.21612 -5792.47252 295.64856 DYNA PROP> 21.46836 -3751.94913 2077.62738 23.30728 2340.66216 DYNA INTERN> 716.59480 928.14748 0.00000 384.57160 307.76838 DYNA EXTERN> -1828.95716 -3758.29835 0.00000 -2542.29927 0.00000 DYNA PRESS> 0.00000 -1560.44144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428600 UPDECI: Nonbond update at step 428620 UPDECI: Nonbond update at step 428640 UPDECI: Nonbond update at step 428660 UPDECI: Nonbond update at step 428680 DYNA> 428700 857.40000 -3777.66385 2047.31480 -5824.97864 300.05990 DYNA PROP> 21.02893 -3757.53095 2104.79199 20.13289 1537.01985 DYNA INTERN> 631.63633 909.04970 0.00000 402.29841 303.49871 DYNA EXTERN> -1795.81003 -3738.01989 0.00000 -2537.63187 0.00000 DYNA PRESS> 0.00000 -1024.67990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428700 UPDECI: Nonbond update at step 428720 UPDECI: Nonbond update at step 428740 UPDECI: Nonbond update at step 428760 UPDECI: Nonbond update at step 428780 DYNA> 428800 857.60000 -3777.86546 2011.77453 -5789.63999 294.85103 DYNA PROP> 21.15965 -3758.12234 2069.24664 19.74312 2248.78041 DYNA INTERN> 679.77805 943.33697 0.00000 385.81398 294.62732 DYNA EXTERN> -1847.08948 -3695.59193 0.00000 -2550.51490 0.00000 DYNA PRESS> 0.00000 -1499.18694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 428800 857.60000 -3777.86546 2011.77453 -5789.63999 294.85103 DYNA PROP> 21.15965 -3765.51359 2069.24664 12.35187 2248.78041 DYNA INTERN> 679.77805 943.33697 0.00000 385.81398 294.62732 DYNA EXTERN> -1847.08948 -3695.59193 0.00000 -2550.51490 0.00000 DYNA PRESS> 0.00000 -1499.18694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428800 UPDECI: Nonbond update at step 428820 UPDECI: Nonbond update at step 428840 UPDECI: Nonbond update at step 428860 UPDECI: Nonbond update at step 428880 DYNA> 428900 857.80000 -3778.32476 2022.23690 -5800.56165 296.38442 DYNA PROP> 21.12030 -3758.00948 2079.82910 20.31528 2005.23772 DYNA INTERN> 662.10734 909.58653 0.00000 398.70129 312.07374 DYNA EXTERN> -1792.05208 -3748.30165 0.00000 -2542.67683 0.00000 DYNA PRESS> 0.00000 -1336.82515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 428900 UPDECI: Nonbond update at step 428920 UPDECI: Nonbond update at step 428940 UPDECI: Nonbond update at step 428960 UPDECI: Nonbond update at step 428980 DYNA> 429000 858.00000 -3778.85614 2012.56350 -5791.41964 294.96666 DYNA PROP> 21.02676 -3758.49192 2069.74176 20.36422 3526.00644 DYNA INTERN> 664.90650 930.83874 0.00000 397.56621 325.80492 DYNA EXTERN> -1825.34129 -3718.92802 0.00000 -2566.26670 0.00000 DYNA PRESS> 0.00000 -2350.67096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 858.00000 -3777.31266 2030.86506 -5808.17772 297.64898 AVER PROP> 21.21546 -3757.93909 2088.99115 19.37357 2077.12498 AVER INTERN> 662.25689 937.62475 0.00000 396.61095 307.91304 AVER EXTERN> -1848.43479 -3721.70560 0.00000 -2542.44297 0.00000 AVER PRESS> 0.00000 -1384.74999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 858.00000 1.28403 24.13775 24.93191 3.53769 FLUC PROP> 0.22349 0.71356 23.49017 1.15968 711.93920 FLUC INTERN> 17.69896 18.95547 0.00000 13.84088 12.41014 FLUC EXTERN> 25.60999 19.13667 0.00000 8.02248 0.00000 FLUC PRESS> 0.00000 474.62613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.62814249E-04 -5.62814249E-04 E AT STEP 0 : -3757.6574 -3757.6574 CORR. COEFFICIENT : -0.22768947 -0.22768947 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 429000 858.00000 -3778.85614 2012.56350 -5791.41964 294.96666 DYNA PROP> 21.02676 -3765.24561 2069.74176 13.61053 3526.00644 DYNA INTERN> 664.90650 930.83874 0.00000 397.56621 325.80492 DYNA EXTERN> -1825.34129 -3718.92802 0.00000 -2566.26670 0.00000 DYNA PRESS> 0.00000 -2350.67096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429000 UPDECI: Nonbond update at step 429020 UPDECI: Nonbond update at step 429040 UPDECI: Nonbond update at step 429060 UPDECI: Nonbond update at step 429080 DYNA> 429100 858.20000 -3780.00244 2068.33992 -5848.34236 303.14140 DYNA PROP> 20.67455 -3758.00332 2123.75424 21.99911 2732.60590 DYNA INTERN> 648.39155 921.87205 0.00000 374.64026 309.52518 DYNA EXTERN> -1830.86840 -3701.04275 0.00000 -2570.86024 0.00000 DYNA PRESS> 0.00000 -1821.73726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429100 UPDECI: Nonbond update at step 429120 UPDECI: Nonbond update at step 429140 UPDECI: Nonbond update at step 429160 UPDECI: Nonbond update at step 429180 DYNA> 429200 858.40000 -3779.78984 2026.54812 -5806.33796 297.01628 DYNA PROP> 20.72267 -3758.22338 2081.97374 21.56646 1742.80482 DYNA INTERN> 640.47507 935.26577 0.00000 394.78159 271.43540 DYNA EXTERN> -1784.69834 -3699.68262 0.00000 -2563.91483 0.00000 DYNA PRESS> 0.00000 -1161.86988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 429200 858.40000 -3779.78984 2026.54812 -5806.33796 297.01628 DYNA PROP> 20.72267 -3763.77979 2081.97374 16.01005 1742.80482 DYNA INTERN> 640.47507 935.26577 0.00000 394.78159 271.43540 DYNA EXTERN> -1784.69834 -3699.68262 0.00000 -2563.91483 0.00000 DYNA PRESS> 0.00000 -1161.86988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429200 UPDECI: Nonbond update at step 429220 UPDECI: Nonbond update at step 429240 UPDECI: Nonbond update at step 429260 UPDECI: Nonbond update at step 429280 DYNA> 429300 858.60000 -3777.31643 2043.83861 -5821.15504 299.55042 DYNA PROP> 21.11381 -3758.36760 2101.32989 18.94883 403.25944 DYNA INTERN> 638.17820 925.19736 0.00000 380.61668 307.47664 DYNA EXTERN> -1785.62669 -3728.33338 0.00000 -2558.66384 0.00000 DYNA PRESS> 0.00000 -268.83963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429300 UPDECI: Nonbond update at step 429320 UPDECI: Nonbond update at step 429340 UPDECI: Nonbond update at step 429360 UPDECI: Nonbond update at step 429380 DYNA> 429400 858.80000 -3778.26923 2017.52742 -5795.79665 295.69418 DYNA PROP> 20.98775 -3758.23788 2073.87244 20.03135 2990.68094 DYNA INTERN> 666.50928 902.61193 0.00000 386.95708 293.55556 DYNA EXTERN> -1831.31230 -3647.00426 0.00000 -2567.11394 0.00000 DYNA PRESS> 0.00000 -1993.78729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 429400 858.80000 -3778.26923 2017.52742 -5795.79665 295.69418 DYNA PROP> 20.98775 -3762.36620 2073.87244 15.90303 2990.68094 DYNA INTERN> 666.50928 902.61193 0.00000 386.95708 293.55556 DYNA EXTERN> -1831.31230 -3647.00426 0.00000 -2567.11394 0.00000 DYNA PRESS> 0.00000 -1993.78729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429400 UPDECI: Nonbond update at step 429420 UPDECI: Nonbond update at step 429440 UPDECI: Nonbond update at step 429460 UPDECI: Nonbond update at step 429480 DYNA> 429500 859.00000 -3778.30345 2028.13416 -5806.43761 297.24874 DYNA PROP> 21.12104 -3758.60765 2085.43312 19.69581 2840.71294 DYNA INTERN> 654.87864 954.95279 0.00000 363.60796 289.67333 DYNA EXTERN> -1800.96123 -3688.94114 0.00000 -2579.64796 0.00000 DYNA PRESS> 0.00000 -1893.80863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429500 UPDECI: Nonbond update at step 429520 UPDECI: Nonbond update at step 429540 UPDECI: Nonbond update at step 429560 UPDECI: Nonbond update at step 429580 DYNA> 429600 859.20000 -3777.79494 2037.96284 -5815.75778 298.68925 DYNA PROP> 21.13711 -3757.97961 2094.97812 19.81533 2407.75154 DYNA INTERN> 667.75593 915.96253 0.00000 352.09694 301.59369 DYNA EXTERN> -1810.48551 -3658.47029 0.00000 -2584.21107 0.00000 DYNA PRESS> 0.00000 -1605.16769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 429600 859.20000 -3777.79494 2037.96284 -5815.75778 298.68925 DYNA PROP> 21.13711 -3759.73322 2094.97812 18.06172 2407.75154 DYNA INTERN> 667.75593 915.96253 0.00000 352.09694 301.59369 DYNA EXTERN> -1810.48551 -3658.47029 0.00000 -2584.21107 0.00000 DYNA PRESS> 0.00000 -1605.16769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429600 UPDECI: Nonbond update at step 429620 UPDECI: Nonbond update at step 429640 UPDECI: Nonbond update at step 429660 UPDECI: Nonbond update at step 429680 DYNA> 429700 859.40000 -3776.20825 2005.80189 -5782.01015 293.97566 DYNA PROP> 20.96278 -3757.74939 2063.01227 18.45887 1333.07791 DYNA INTERN> 632.56920 966.00881 0.00000 381.04469 301.91844 DYNA EXTERN> -1809.72384 -3686.04535 0.00000 -2567.78210 0.00000 DYNA PRESS> 0.00000 -888.71860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429700 UPDECI: Nonbond update at step 429720 UPDECI: Nonbond update at step 429740 UPDECI: Nonbond update at step 429760 UPDECI: Nonbond update at step 429780 DYNA> 429800 859.60000 -3775.57182 1994.99252 -5770.56434 292.39141 DYNA PROP> 21.09519 -3757.16005 2051.99245 18.41178 2031.33153 DYNA INTERN> 661.25048 935.60748 0.00000 395.78202 298.37073 DYNA EXTERN> -1827.29824 -3670.86898 0.00000 -2563.40783 0.00000 DYNA PRESS> 0.00000 -1354.22102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 429800 859.60000 -3775.57182 1994.99252 -5770.56434 292.39141 DYNA PROP> 21.09519 -3759.55690 2051.99245 16.01492 2031.33153 DYNA INTERN> 661.25048 935.60748 0.00000 395.78202 298.37073 DYNA EXTERN> -1827.29824 -3670.86898 0.00000 -2563.40783 0.00000 DYNA PRESS> 0.00000 -1354.22102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429800 UPDECI: Nonbond update at step 429820 UPDECI: Nonbond update at step 429840 UPDECI: Nonbond update at step 429860 UPDECI: Nonbond update at step 429880 DYNA> 429900 859.80000 -3774.80028 2024.13110 -5798.93138 296.66204 DYNA PROP> 20.99580 -3755.57516 2080.67804 19.22512 1321.48594 DYNA INTERN> 645.86817 942.96646 0.00000 366.28608 303.41170 DYNA EXTERN> -1807.55975 -3704.40633 0.00000 -2545.49771 0.00000 DYNA PRESS> 0.00000 -880.99063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 429900 UPDECI: Nonbond update at step 429920 UPDECI: Nonbond update at step 429940 UPDECI: Nonbond update at step 429960 UPDECI: Nonbond update at step 429980 DYNA> 430000 860.00000 -3772.74102 2020.88849 -5793.62951 296.18679 DYNA PROP> 21.32474 -3755.31577 2079.46347 17.42524 2209.57179 DYNA INTERN> 686.90870 930.42986 0.00000 356.63366 305.13703 DYNA EXTERN> -1841.44630 -3688.47038 0.00000 -2542.82208 0.00000 DYNA PRESS> 0.00000 -1473.04786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 860.00000 -3776.79739 2019.27451 -5796.07190 295.95024 AVER PROP> 21.08695 -3757.70057 2076.57216 19.09681 2111.43816 AVER INTERN> 658.35963 929.75523 0.00000 379.73594 302.34414 AVER EXTERN> -1811.18190 -3690.20864 0.00000 -2564.87631 0.00000 AVER PRESS> 0.00000 -1407.62544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 860.00000 1.62020 25.31936 25.97808 3.71087 FLUC PROP> 0.22296 1.09385 24.69807 1.22591 776.49627 FLUC INTERN> 16.62436 20.68781 0.00000 13.50562 13.32564 FLUC EXTERN> 19.06331 21.38955 0.00000 11.04378 0.00000 FLUC PRESS> 0.00000 517.66418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.96589129E-03 2.96589129E-03 E AT STEP 0 : -3759.1850 -3759.1850 CORR. COEFFICIENT : 0.78272234 0.78272234 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 430000 860.00000 -3772.74102 2020.88849 -5793.62951 296.18679 DYNA PROP> 21.32474 -3758.37135 2079.46347 14.36967 2209.57179 DYNA INTERN> 686.90870 930.42986 0.00000 356.63366 305.13703 DYNA EXTERN> -1841.44630 -3688.47038 0.00000 -2542.82208 0.00000 DYNA PRESS> 0.00000 -1473.04786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430000 UPDECI: Nonbond update at step 430020 UPDECI: Nonbond update at step 430040 UPDECI: Nonbond update at step 430060 UPDECI: Nonbond update at step 430080 DYNA> 430100 860.20000 -3774.64226 2035.32144 -5809.96369 298.30212 DYNA PROP> 20.90799 -3756.05020 2092.21598 18.59206 1687.76506 DYNA INTERN> 619.98425 969.17108 0.00000 381.91852 310.67230 DYNA EXTERN> -1839.42154 -3706.63773 0.00000 -2545.65058 0.00000 DYNA PRESS> 0.00000 -1125.17671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430100 UPDECI: Nonbond update at step 430120 UPDECI: Nonbond update at step 430140 UPDECI: Nonbond update at step 430160 UPDECI: Nonbond update at step 430180 DYNA> 430200 860.40000 -3775.47773 2073.05700 -5848.53473 303.83275 DYNA PROP> 20.77043 -3755.59201 2128.92070 19.88572 997.33582 DYNA INTERN> 643.64695 900.77393 0.00000 384.15330 292.04103 DYNA EXTERN> -1815.47561 -3710.56148 0.00000 -2543.11287 0.00000 DYNA PRESS> 0.00000 -664.89055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 430200 860.40000 -3775.47773 2073.05700 -5848.53473 303.83275 DYNA PROP> 20.77043 -3757.68091 2128.92070 17.79682 997.33582 DYNA INTERN> 643.64695 900.77393 0.00000 384.15330 292.04103 DYNA EXTERN> -1815.47561 -3710.56148 0.00000 -2543.11287 0.00000 DYNA PRESS> 0.00000 -664.89055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430200 UPDECI: Nonbond update at step 430220 UPDECI: Nonbond update at step 430240 UPDECI: Nonbond update at step 430260 UPDECI: Nonbond update at step 430280 DYNA> 430300 860.60000 -3775.18839 2043.34038 -5818.52877 299.47740 DYNA PROP> 21.01018 -3755.82099 2099.93951 19.36740 1381.38727 DYNA INTERN> 643.81517 910.48192 0.00000 378.72755 309.66083 DYNA EXTERN> -1814.84388 -3698.20934 0.00000 -2548.16103 0.00000 DYNA PRESS> 0.00000 -920.92485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430300 UPDECI: Nonbond update at step 430320 UPDECI: Nonbond update at step 430340 UPDECI: Nonbond update at step 430360 UPDECI: Nonbond update at step 430380 DYNA> 430400 860.80000 -3774.74526 2016.04019 -5790.78546 295.47621 DYNA PROP> 21.18203 -3756.21555 2073.35268 18.52972 2035.65700 DYNA INTERN> 673.90798 946.08922 0.00000 403.84583 306.30285 DYNA EXTERN> -1892.37593 -3666.27807 0.00000 -2562.27733 0.00000 DYNA PRESS> 0.00000 -1357.10467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 430400 860.80000 -3774.74526 2016.04019 -5790.78546 295.47621 DYNA PROP> 21.18203 -3753.43209 2073.35268 21.31317 2035.65700 DYNA INTERN> 673.90798 946.08922 0.00000 403.84583 306.30285 DYNA EXTERN> -1892.37593 -3666.27807 0.00000 -2562.27733 0.00000 DYNA PRESS> 0.00000 -1357.10467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430400 UPDECI: Nonbond update at step 430420 UPDECI: Nonbond update at step 430440 UPDECI: Nonbond update at step 430460 UPDECI: Nonbond update at step 430480 DYNA> 430500 861.00000 -3773.46952 2012.67039 -5786.13992 294.98233 DYNA PROP> 21.16265 -3754.74365 2070.09661 18.72587 417.37351 DYNA INTERN> 658.43789 917.49639 0.00000 382.72087 322.21595 DYNA EXTERN> -1812.48697 -3705.14195 0.00000 -2549.38209 0.00000 DYNA PRESS> 0.00000 -278.24900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430500 UPDECI: Nonbond update at step 430520 UPDECI: Nonbond update at step 430540 UPDECI: Nonbond update at step 430560 UPDECI: Nonbond update at step 430580 DYNA> 430600 861.20000 -3774.18444 2056.48561 -5830.67005 301.40400 DYNA PROP> 20.86303 -3754.97565 2113.08096 19.20878 2014.07740 DYNA INTERN> 646.79904 904.72506 0.00000 392.81807 303.31298 DYNA EXTERN> -1836.84041 -3689.71008 0.00000 -2551.77472 0.00000 DYNA PRESS> 0.00000 -1342.71827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 430600 861.20000 -3774.18444 2056.48561 -5830.67005 301.40400 DYNA PROP> 20.86303 -3754.96304 2113.08096 19.22140 2014.07740 DYNA INTERN> 646.79904 904.72506 0.00000 392.81807 303.31298 DYNA EXTERN> -1836.84041 -3689.71008 0.00000 -2551.77472 0.00000 DYNA PRESS> 0.00000 -1342.71827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430600 UPDECI: Nonbond update at step 430620 UPDECI: Nonbond update at step 430640 UPDECI: Nonbond update at step 430660 UPDECI: Nonbond update at step 430680 DYNA> 430700 861.40000 -3773.47951 2031.61961 -5805.09912 297.75957 DYNA PROP> 21.00049 -3754.17823 2088.45802 19.30128 710.11390 DYNA INTERN> 666.66208 976.40713 0.00000 374.67211 300.79936 DYNA EXTERN> -1834.72965 -3754.67816 0.00000 -2534.23199 0.00000 DYNA PRESS> 0.00000 -473.40927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430700 UPDECI: Nonbond update at step 430720 UPDECI: Nonbond update at step 430740 UPDECI: Nonbond update at step 430760 UPDECI: Nonbond update at step 430780 DYNA> 430800 861.60000 -3774.81649 2025.33490 -5800.15139 296.83847 DYNA PROP> 21.04561 -3755.47247 2082.28775 19.34402 2170.45026 DYNA INTERN> 649.68669 925.86665 0.00000 387.15225 310.87939 DYNA EXTERN> -1813.92266 -3719.36389 0.00000 -2540.44981 0.00000 DYNA PRESS> 0.00000 -1446.96684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 430800 861.60000 -3774.81649 2025.33490 -5800.15139 296.83847 DYNA PROP> 21.04561 -3756.26334 2082.28775 18.55315 2170.45026 DYNA INTERN> 649.68669 925.86665 0.00000 387.15225 310.87939 DYNA EXTERN> -1813.92266 -3719.36389 0.00000 -2540.44981 0.00000 DYNA PRESS> 0.00000 -1446.96684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430800 UPDECI: Nonbond update at step 430820 UPDECI: Nonbond update at step 430840 UPDECI: Nonbond update at step 430860 UPDECI: Nonbond update at step 430880 DYNA> 430900 861.80000 -3775.03098 2015.61042 -5790.64140 295.41322 DYNA PROP> 21.08670 -3755.76704 2072.93907 19.26395 2013.56183 DYNA INTERN> 660.51510 963.22954 0.00000 390.22976 289.68715 DYNA EXTERN> -1835.21922 -3709.64757 0.00000 -2549.43617 0.00000 DYNA PRESS> 0.00000 -1342.37455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430900 UPDECI: Nonbond update at step 430920 UPDECI: Nonbond update at step 430940 UPDECI: Nonbond update at step 430960 UPDECI: Nonbond update at step 430980 DYNA> 431000 862.00000 -3775.63127 2033.20074 -5808.83202 297.99131 DYNA PROP> 21.28201 -3755.91379 2090.75177 19.71748 1331.20325 DYNA INTERN> 648.63855 956.42912 0.00000 380.49151 303.14009 DYNA EXTERN> -1840.32915 -3703.81452 0.00000 -2553.38762 0.00000 DYNA PRESS> 0.00000 -887.46884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 862.00000 -3774.51610 2034.91557 -5809.43166 298.24264 AVER PROP> 21.01553 -3755.49430 2091.96819 19.02179 2063.54482 AVER INTERN> 652.40575 933.48231 0.00000 387.77081 305.74842 AVER EXTERN> -1834.20936 -3705.46999 0.00000 -2549.15960 0.00000 AVER PRESS> 0.00000 -1375.69655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 862.00000 1.15627 23.47236 24.07270 3.44017 FLUC PROP> 0.21015 0.55438 22.93231 1.10816 681.80997 FLUC INTERN> 16.91940 19.78847 0.00000 12.70342 11.15958 FLUC EXTERN> 19.57469 23.21795 0.00000 7.56120 0.00000 FLUC PRESS> 0.00000 454.53998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.13074314E-04 3.13074314E-04 E AT STEP 0 : -3755.6510 -3755.6510 CORR. COEFFICIENT : 0.16302285 0.16302285 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 431000 862.00000 -3775.63127 2033.20074 -5808.83202 297.99131 DYNA PROP> 21.28201 -3752.76477 2090.75177 22.86650 1331.20325 DYNA INTERN> 648.63855 956.42912 0.00000 380.49151 303.14009 DYNA EXTERN> -1840.32915 -3703.81452 0.00000 -2553.38762 0.00000 DYNA PRESS> 0.00000 -887.46884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431000 UPDECI: Nonbond update at step 431020 UPDECI: Nonbond update at step 431040 UPDECI: Nonbond update at step 431060 UPDECI: Nonbond update at step 431080 DYNA> 431100 862.20000 -3775.70081 2059.95885 -5835.65966 301.91305 DYNA PROP> 21.10327 -3755.35215 2116.75201 20.34866 939.56999 DYNA INTERN> 627.49799 917.71790 0.00000 399.72284 314.45353 DYNA EXTERN> -1820.75673 -3723.62823 0.00000 -2550.66697 0.00000 DYNA PRESS> 0.00000 -626.37999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431100 UPDECI: Nonbond update at step 431120 UPDECI: Nonbond update at step 431140 UPDECI: Nonbond update at step 431160 UPDECI: Nonbond update at step 431180 DYNA> 431200 862.40000 -3776.47363 2034.22716 -5810.70079 298.14174 DYNA PROP> 21.14143 -3756.16300 2091.65401 20.31063 2496.87528 DYNA INTERN> 658.72702 919.59306 0.00000 358.03405 294.04637 DYNA EXTERN> -1761.60827 -3715.36170 0.00000 -2564.13133 0.00000 DYNA PRESS> 0.00000 -1664.58352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 431200 862.40000 -3776.47363 2034.22716 -5810.70079 298.14174 DYNA PROP> 21.14143 -3757.25586 2091.65401 19.21777 2496.87528 DYNA INTERN> 658.72702 919.59306 0.00000 358.03405 294.04637 DYNA EXTERN> -1761.60827 -3715.36170 0.00000 -2564.13133 0.00000 DYNA PRESS> 0.00000 -1664.58352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431200 UPDECI: Nonbond update at step 431220 UPDECI: Nonbond update at step 431240 UPDECI: Nonbond update at step 431260 UPDECI: Nonbond update at step 431280 DYNA> 431300 862.60000 -3775.71606 2065.14821 -5840.86427 302.67361 DYNA PROP> 21.06970 -3755.76343 2122.21757 19.95263 1414.97315 DYNA INTERN> 645.83231 949.57407 0.00000 372.78320 288.34655 DYNA EXTERN> -1835.36267 -3682.65647 0.00000 -2579.38126 0.00000 DYNA PRESS> 0.00000 -943.31543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431300 UPDECI: Nonbond update at step 431320 UPDECI: Nonbond update at step 431340 UPDECI: Nonbond update at step 431360 UPDECI: Nonbond update at step 431380 DYNA> 431400 862.80000 -3776.31017 2018.43664 -5794.74681 295.82744 DYNA PROP> 21.12881 -3756.61893 2075.95050 19.69124 1134.82543 DYNA INTERN> 653.07857 962.83959 0.00000 372.37140 307.48615 DYNA EXTERN> -1803.48626 -3708.63180 0.00000 -2578.40445 0.00000 DYNA PRESS> 0.00000 -756.55029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 431400 862.80000 -3776.31017 2018.43664 -5794.74681 295.82744 DYNA PROP> 21.12881 -3753.06640 2075.95050 23.24377 1134.82543 DYNA INTERN> 653.07857 962.83959 0.00000 372.37140 307.48615 DYNA EXTERN> -1803.48626 -3708.63180 0.00000 -2578.40445 0.00000 DYNA PRESS> 0.00000 -756.55029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431400 UPDECI: Nonbond update at step 431420 UPDECI: Nonbond update at step 431440 UPDECI: Nonbond update at step 431460 UPDECI: Nonbond update at step 431480 DYNA> 431500 863.00000 -3774.98804 2006.41080 -5781.39883 294.06490 DYNA PROP> 21.10338 -3756.38035 2064.19179 18.60769 2756.22446 DYNA INTERN> 649.36086 999.60583 0.00000 369.39845 304.61150 DYNA EXTERN> -1821.15194 -3705.77515 0.00000 -2577.44839 0.00000 DYNA PRESS> 0.00000 -1837.48297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431500 UPDECI: Nonbond update at step 431520 UPDECI: Nonbond update at step 431540 UPDECI: Nonbond update at step 431560 UPDECI: Nonbond update at step 431580 DYNA> 431600 863.20000 -3773.17551 2007.69422 -5780.86973 294.25300 DYNA PROP> 21.51516 -3756.17312 2067.49321 17.00239 2383.64452 DYNA INTERN> 688.84634 946.84929 0.00000 390.51821 297.07376 DYNA EXTERN> -1819.12360 -3724.89296 0.00000 -2560.14077 0.00000 DYNA PRESS> 0.00000 -1589.09635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 431600 863.20000 -3773.17551 2007.69422 -5780.86973 294.25300 DYNA PROP> 21.51516 -3761.79836 2067.49321 11.37714 2383.64452 DYNA INTERN> 688.84634 946.84929 0.00000 390.51821 297.07376 DYNA EXTERN> -1819.12360 -3724.89296 0.00000 -2560.14077 0.00000 DYNA PRESS> 0.00000 -1589.09635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431600 UPDECI: Nonbond update at step 431620 UPDECI: Nonbond update at step 431640 UPDECI: Nonbond update at step 431660 UPDECI: Nonbond update at step 431680 DYNA> 431700 863.40000 -3772.97569 2030.14379 -5803.11948 297.54327 DYNA PROP> 21.42551 -3754.93846 2089.36895 18.03723 1562.12093 DYNA INTERN> 673.71971 936.14644 0.00000 368.57197 293.34433 DYNA EXTERN> -1835.32187 -3669.15193 0.00000 -2570.42813 0.00000 DYNA PRESS> 0.00000 -1041.41395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431700 UPDECI: Nonbond update at step 431720 UPDECI: Nonbond update at step 431740 UPDECI: Nonbond update at step 431760 UPDECI: Nonbond update at step 431780 DYNA> 431800 863.60000 -3774.73079 2045.87940 -5820.61019 299.84953 DYNA PROP> 21.14208 -3754.55833 2103.42286 20.17246 2761.06279 DYNA INTERN> 657.96441 947.57838 0.00000 343.19084 322.95614 DYNA EXTERN> -1813.92981 -3714.43551 0.00000 -2563.93464 0.00000 DYNA PRESS> 0.00000 -1840.70853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 431800 863.60000 -3774.73079 2045.87940 -5820.61019 299.84953 DYNA PROP> 21.14208 -3754.74808 2103.42286 19.98271 2761.06279 DYNA INTERN> 657.96441 947.57838 0.00000 343.19084 322.95614 DYNA EXTERN> -1813.92981 -3714.43551 0.00000 -2563.93464 0.00000 DYNA PRESS> 0.00000 -1840.70853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431800 UPDECI: Nonbond update at step 431820 UPDECI: Nonbond update at step 431840 UPDECI: Nonbond update at step 431860 UPDECI: Nonbond update at step 431880 DYNA> 431900 863.80000 -3773.41364 2056.53594 -5829.94957 301.41138 DYNA PROP> 21.28738 -3753.11785 2114.61407 20.29579 1745.87996 DYNA INTERN> 646.92446 913.00446 0.00000 379.24836 287.73615 DYNA EXTERN> -1827.73337 -3690.22230 0.00000 -2538.90733 0.00000 DYNA PRESS> 0.00000 -1163.91997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 431900 UPDECI: Nonbond update at step 431920 UPDECI: Nonbond update at step 431940 UPDECI: Nonbond update at step 431960 UPDECI: Nonbond update at step 431980 DYNA> 432000 864.00000 -3770.44106 2035.66045 -5806.10151 298.35181 DYNA PROP> 21.54843 -3752.19145 2096.25247 18.24961 2204.63625 DYNA INTERN> 680.68692 944.80265 0.00000 377.84388 290.33976 DYNA EXTERN> -1845.77254 -3727.32411 0.00000 -2526.67806 0.00000 DYNA PRESS> 0.00000 -1469.75750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 864.00000 -3774.65114 2030.99759 -5805.64873 297.66841 AVER PROP> 21.22534 -3755.30801 2089.03885 19.34313 2188.72760 AVER INTERN> 662.95738 939.03065 0.00000 380.94075 301.64293 AVER EXTERN> -1820.92979 -3704.82399 0.00000 -2564.46667 0.00000 AVER PRESS> 0.00000 -1459.15173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 864.00000 1.44954 23.71910 24.29410 3.47633 FLUC PROP> 0.21329 1.19708 23.20843 1.09380 842.59414 FLUC INTERN> 17.18338 20.47676 0.00000 12.13789 11.37070 FLUC EXTERN> 23.34228 14.90317 0.00000 13.28308 0.00000 FLUC PRESS> 0.00000 561.72943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.96170733E-03 2.96170733E-03 E AT STEP 0 : -3756.7903 -3756.7903 CORR. COEFFICIENT : 0.71421097 0.71421097 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 432000 864.00000 -3770.44106 2035.66045 -5806.10151 298.35181 DYNA PROP> 21.54843 -3750.19435 2096.25247 20.24671 2204.63625 DYNA INTERN> 680.68692 944.80265 0.00000 377.84388 290.33976 DYNA EXTERN> -1845.77254 -3727.32411 0.00000 -2526.67806 0.00000 DYNA PRESS> 0.00000 -1469.75750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432000 UPDECI: Nonbond update at step 432020 UPDECI: Nonbond update at step 432040 UPDECI: Nonbond update at step 432060 UPDECI: Nonbond update at step 432080 DYNA> 432100 864.20000 -3772.04280 2025.37110 -5797.41390 296.84377 DYNA PROP> 21.15087 -3751.80995 2083.29962 20.23285 921.59282 DYNA INTERN> 641.26689 972.08886 0.00000 384.24422 318.80673 DYNA EXTERN> -1838.53878 -3763.92161 0.00000 -2511.36020 0.00000 DYNA PRESS> 0.00000 -614.39521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432100 UPDECI: Nonbond update at step 432120 UPDECI: Nonbond update at step 432140 UPDECI: Nonbond update at step 432160 UPDECI: Nonbond update at step 432180 DYNA> 432200 864.40000 -3774.45003 2053.67900 -5828.12903 300.99266 DYNA PROP> 20.98603 -3752.33910 2109.96908 22.11093 2380.20162 DYNA INTERN> 645.68363 924.21450 0.00000 370.75399 294.51284 DYNA EXTERN> -1868.61009 -3659.53307 0.00000 -2535.15083 0.00000 DYNA PRESS> 0.00000 -1586.80108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 432200 864.40000 -3774.45003 2053.67900 -5828.12903 300.99266 DYNA PROP> 20.98603 -3758.03121 2109.96908 16.41882 2380.20162 DYNA INTERN> 645.68363 924.21450 0.00000 370.75399 294.51284 DYNA EXTERN> -1868.61009 -3659.53307 0.00000 -2535.15083 0.00000 DYNA PRESS> 0.00000 -1586.80108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432200 UPDECI: Nonbond update at step 432220 UPDECI: Nonbond update at step 432240 UPDECI: Nonbond update at step 432260 UPDECI: Nonbond update at step 432280 DYNA> 432300 864.60000 -3774.25915 2042.94339 -5817.20254 299.41922 DYNA PROP> 20.78845 -3752.65501 2099.53370 21.60414 2510.51569 DYNA INTERN> 638.20211 951.55078 0.00000 375.92043 310.45839 DYNA EXTERN> -1836.56404 -3723.32379 0.00000 -2533.44642 0.00000 DYNA PRESS> 0.00000 -1673.67712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432300 UPDECI: Nonbond update at step 432320 UPDECI: Nonbond update at step 432340 UPDECI: Nonbond update at step 432360 UPDECI: Nonbond update at step 432380 DYNA> 432400 864.80000 -3773.27907 2057.73706 -5831.01612 301.58742 DYNA PROP> 20.93884 -3752.56667 2115.14636 20.71239 2979.55418 DYNA INTERN> 650.93040 939.99704 0.00000 378.14650 294.42278 DYNA EXTERN> -1868.24775 -3669.99114 0.00000 -2556.27395 0.00000 DYNA PRESS> 0.00000 -1986.36945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 432400 864.80000 -3773.27907 2057.73706 -5831.01612 301.58742 DYNA PROP> 20.93884 -3754.55801 2115.14636 18.72106 2979.55418 DYNA INTERN> 650.93040 939.99704 0.00000 378.14650 294.42278 DYNA EXTERN> -1868.24775 -3669.99114 0.00000 -2556.27395 0.00000 DYNA PRESS> 0.00000 -1986.36945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432400 UPDECI: Nonbond update at step 432420 UPDECI: Nonbond update at step 432440 UPDECI: Nonbond update at step 432460 UPDECI: Nonbond update at step 432480 DYNA> 432500 865.00000 -3769.49801 2019.69740 -5789.19541 296.01222 DYNA PROP> 21.74842 -3751.81279 2080.02370 17.68522 1948.59150 DYNA INTERN> 679.46193 927.76353 0.00000 393.48427 280.30084 DYNA EXTERN> -1825.81047 -3704.82518 0.00000 -2539.57033 0.00000 DYNA PRESS> 0.00000 -1299.06100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432500 UPDECI: Nonbond update at step 432520 UPDECI: Nonbond update at step 432540 UPDECI: Nonbond update at step 432560 UPDECI: Nonbond update at step 432580 DYNA> 432600 865.20000 -3773.93151 2031.64652 -5805.57803 297.76352 DYNA PROP> 20.61356 -3751.53339 2087.54714 22.39812 419.07383 DYNA INTERN> 641.83999 942.21558 0.00000 393.10142 289.70161 DYNA EXTERN> -1834.17240 -3694.51647 0.00000 -2543.74775 0.00000 DYNA PRESS> 0.00000 -279.38256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 432600 865.20000 -3773.93151 2031.64652 -5805.57803 297.76352 DYNA PROP> 20.61356 -3757.47856 2087.54714 16.45295 419.07383 DYNA INTERN> 641.83999 942.21558 0.00000 393.10142 289.70161 DYNA EXTERN> -1834.17240 -3694.51647 0.00000 -2543.74775 0.00000 DYNA PRESS> 0.00000 -279.38256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432600 UPDECI: Nonbond update at step 432620 UPDECI: Nonbond update at step 432640 UPDECI: Nonbond update at step 432660 UPDECI: Nonbond update at step 432680 DYNA> 432700 865.40000 -3771.23210 2028.46362 -5799.69571 297.29702 DYNA PROP> 21.21754 -3751.40660 2086.63417 19.82550 2813.82893 DYNA INTERN> 675.05726 950.12637 0.00000 377.79199 288.74996 DYNA EXTERN> -1890.23058 -3669.14989 0.00000 -2532.04082 0.00000 DYNA PRESS> 0.00000 -1875.88596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432700 UPDECI: Nonbond update at step 432720 UPDECI: Nonbond update at step 432740 UPDECI: Nonbond update at step 432760 UPDECI: Nonbond update at step 432780 DYNA> 432800 865.60000 -3769.73020 2025.11619 -5794.84639 296.80641 DYNA PROP> 21.60505 -3751.33243 2084.57344 18.39777 3637.08433 DYNA INTERN> 699.24809 955.35390 0.00000 355.22347 323.11064 DYNA EXTERN> -1854.87746 -3744.96460 0.00000 -2527.94042 0.00000 DYNA PRESS> 0.00000 -2424.72289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 432800 865.60000 -3769.73020 2025.11619 -5794.84639 296.80641 DYNA PROP> 21.60505 -3749.60759 2084.57344 20.12261 3637.08433 DYNA INTERN> 699.24809 955.35390 0.00000 355.22347 323.11064 DYNA EXTERN> -1854.87746 -3744.96460 0.00000 -2527.94042 0.00000 DYNA PRESS> 0.00000 -2424.72289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432800 UPDECI: Nonbond update at step 432820 UPDECI: Nonbond update at step 432840 UPDECI: Nonbond update at step 432860 UPDECI: Nonbond update at step 432880 DYNA> 432900 865.80000 -3772.17775 2050.54127 -5822.71902 300.53278 DYNA PROP> 21.23377 -3751.47366 2108.68782 20.70408 2250.32637 DYNA INTERN> 688.72705 920.28473 0.00000 375.16784 298.84993 DYNA EXTERN> -1840.17459 -3732.01726 0.00000 -2533.55672 0.00000 DYNA PRESS> 0.00000 -1500.21758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 432900 UPDECI: Nonbond update at step 432920 UPDECI: Nonbond update at step 432940 UPDECI: Nonbond update at step 432960 UPDECI: Nonbond update at step 432980 DYNA> 433000 866.00000 -3769.04935 2046.83030 -5815.87965 299.98889 DYNA PROP> 21.64918 -3750.89059 2107.16403 18.15877 3315.00385 DYNA INTERN> 687.17162 988.99820 0.00000 370.67570 288.12135 DYNA EXTERN> -1876.83074 -3753.19489 0.00000 -2520.82090 0.00000 DYNA PRESS> 0.00000 -2210.00257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 866.00000 -3771.40957 2036.18588 -5807.59546 298.42882 AVER PROP> 21.31679 -3751.87475 2094.79596 19.53482 2049.74229 AVER INTERN> 670.10782 942.70637 0.00000 374.63641 297.62446 AVER EXTERN> -1852.27001 -3706.55235 0.00000 -2533.84815 0.00000 AVER PRESS> 0.00000 -1366.49486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 866.00000 1.29281 25.29384 25.99267 3.70713 FLUC PROP> 0.23990 0.56946 24.58692 1.29764 747.06154 FLUC INTERN> 18.22019 21.73886 0.00000 12.27140 12.54468 FLUC EXTERN> 20.23749 27.80885 0.00000 12.79991 0.00000 FLUC PRESS> 0.00000 498.04103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.46360426E-03 1.46360426E-03 E AT STEP 0 : -3752.6073 -3752.6073 CORR. COEFFICIENT : 0.74194472 0.74194472 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 433000 866.00000 -3769.04935 2046.83030 -5815.87965 299.98889 DYNA PROP> 21.64918 -3753.37682 2107.16403 15.67254 3315.00385 DYNA INTERN> 687.17162 988.99820 0.00000 370.67570 288.12135 DYNA EXTERN> -1876.83074 -3753.19489 0.00000 -2520.82090 0.00000 DYNA PRESS> 0.00000 -2210.00257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433000 UPDECI: Nonbond update at step 433020 UPDECI: Nonbond update at step 433040 UPDECI: Nonbond update at step 433060 UPDECI: Nonbond update at step 433080 DYNA> 433100 866.20000 -3770.44803 2047.87939 -5818.32742 300.14265 DYNA PROP> 21.59229 -3751.13995 2107.74931 19.30807 3466.52982 DYNA INTERN> 682.54405 962.75482 0.00000 373.14455 302.16128 DYNA EXTERN> -1875.04989 -3746.54311 0.00000 -2517.33913 0.00000 DYNA PRESS> 0.00000 -2311.01988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433100 UPDECI: Nonbond update at step 433120 UPDECI: Nonbond update at step 433140 UPDECI: Nonbond update at step 433160 UPDECI: Nonbond update at step 433180 DYNA> 433200 866.40000 -3769.74217 2017.78528 -5787.52745 295.73198 DYNA PROP> 21.68314 -3751.27960 2077.96564 18.46257 2595.87998 DYNA INTERN> 693.80597 962.47951 0.00000 375.23308 316.12225 DYNA EXTERN> -1896.14647 -3709.78026 0.00000 -2529.24154 0.00000 DYNA PRESS> 0.00000 -1730.58665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 433200 866.40000 -3769.74217 2017.78528 -5787.52745 295.73198 DYNA PROP> 21.68314 -3750.80293 2077.96564 18.93924 2595.87998 DYNA INTERN> 693.80597 962.47951 0.00000 375.23308 316.12225 DYNA EXTERN> -1896.14647 -3709.78026 0.00000 -2529.24154 0.00000 DYNA PRESS> 0.00000 -1730.58665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433200 UPDECI: Nonbond update at step 433220 UPDECI: Nonbond update at step 433240 UPDECI: Nonbond update at step 433260 UPDECI: Nonbond update at step 433280 DYNA> 433300 866.60000 -3770.44556 2045.60445 -5816.05001 299.80923 DYNA PROP> 21.20033 -3751.14676 2104.79602 19.29879 2438.89385 DYNA INTERN> 646.06006 909.65084 0.00000 401.21920 312.74979 DYNA EXTERN> -1850.79748 -3705.66137 0.00000 -2529.27103 0.00000 DYNA PRESS> 0.00000 -1625.92923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433300 UPDECI: Nonbond update at step 433320 UPDECI: Nonbond update at step 433340 UPDECI: Nonbond update at step 433360 UPDECI: Nonbond update at step 433380 DYNA> 433400 866.80000 -3772.27456 2083.19551 -5855.47007 305.31867 DYNA PROP> 21.03032 -3750.91643 2140.60214 21.35813 773.12450 DYNA INTERN> 654.86568 907.82104 0.00000 355.28152 306.24737 DYNA EXTERN> -1840.48522 -3717.43443 0.00000 -2521.76604 0.00000 DYNA PRESS> 0.00000 -515.41634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 433400 866.80000 -3772.27456 2083.19551 -5855.47007 305.31867 DYNA PROP> 21.03032 -3756.46879 2140.60214 15.80577 773.12450 DYNA INTERN> 654.86568 907.82104 0.00000 355.28152 306.24737 DYNA EXTERN> -1840.48522 -3717.43443 0.00000 -2521.76604 0.00000 DYNA PRESS> 0.00000 -515.41634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433400 UPDECI: Nonbond update at step 433420 UPDECI: Nonbond update at step 433440 UPDECI: Nonbond update at step 433460 UPDECI: Nonbond update at step 433480 DYNA> 433500 867.00000 -3772.88876 2069.57282 -5842.46159 303.32210 DYNA PROP> 20.81273 -3750.32744 2125.67305 22.56132 831.54041 DYNA INTERN> 644.38414 949.89914 0.00000 380.17175 298.21801 DYNA EXTERN> -1865.58818 -3724.47740 0.00000 -2525.06905 0.00000 DYNA PRESS> 0.00000 -554.36027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433500 UPDECI: Nonbond update at step 433520 UPDECI: Nonbond update at step 433540 UPDECI: Nonbond update at step 433560 UPDECI: Nonbond update at step 433580 DYNA> 433600 867.20000 -3767.87202 2023.95030 -5791.82231 296.63554 DYNA PROP> 21.78367 -3751.22131 2084.51311 16.65071 532.45607 DYNA INTERN> 687.46373 936.72765 0.00000 388.00908 304.99332 DYNA EXTERN> -1850.77584 -3722.86469 0.00000 -2535.37555 0.00000 DYNA PRESS> 0.00000 -354.97072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 433600 867.20000 -3767.87202 2023.95030 -5791.82231 296.63554 DYNA PROP> 21.78367 -3746.09438 2084.51311 21.77763 532.45607 DYNA INTERN> 687.46373 936.72765 0.00000 388.00908 304.99332 DYNA EXTERN> -1850.77584 -3722.86469 0.00000 -2535.37555 0.00000 DYNA PRESS> 0.00000 -354.97072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433600 UPDECI: Nonbond update at step 433620 UPDECI: Nonbond update at step 433640 UPDECI: Nonbond update at step 433660 UPDECI: Nonbond update at step 433680 DYNA> 433700 867.40000 -3770.25339 2017.63276 -5787.88616 295.70962 DYNA PROP> 21.08407 -3750.15878 2074.91652 20.09461 2100.46757 DYNA INTERN> 669.08859 953.69718 0.00000 388.74469 313.97712 DYNA EXTERN> -1854.00902 -3733.03059 0.00000 -2526.35413 0.00000 DYNA PRESS> 0.00000 -1400.31172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433700 UPDECI: Nonbond update at step 433720 UPDECI: Nonbond update at step 433740 UPDECI: Nonbond update at step 433760 UPDECI: Nonbond update at step 433780 DYNA> 433800 867.60000 -3768.57681 2010.95495 -5779.53176 294.73091 DYNA PROP> 21.32056 -3750.23113 2069.45376 18.34568 2463.41288 DYNA INTERN> 672.90687 950.51133 0.00000 388.17351 321.64286 DYNA EXTERN> -1860.05311 -3734.28564 0.00000 -2518.42759 0.00000 DYNA PRESS> 0.00000 -1642.27525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 433800 867.60000 -3768.57681 2010.95495 -5779.53176 294.73091 DYNA PROP> 21.32056 -3751.26200 2069.45376 17.31482 2463.41288 DYNA INTERN> 672.90687 950.51133 0.00000 388.17351 321.64286 DYNA EXTERN> -1860.05311 -3734.28564 0.00000 -2518.42759 0.00000 DYNA PRESS> 0.00000 -1642.27525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433800 UPDECI: Nonbond update at step 433820 UPDECI: Nonbond update at step 433840 UPDECI: Nonbond update at step 433860 UPDECI: Nonbond update at step 433880 DYNA> 433900 867.80000 -3770.40155 2066.14085 -5836.54239 302.81910 DYNA PROP> 21.02668 -3749.99893 2123.62733 20.40262 1830.19045 DYNA INTERN> 656.72964 943.11135 0.00000 357.04387 293.86946 DYNA EXTERN> -1864.76227 -3698.53699 0.00000 -2523.99746 0.00000 DYNA PRESS> 0.00000 -1220.12697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 433900 UPDECI: Nonbond update at step 433920 UPDECI: Nonbond update at step 433940 UPDECI: Nonbond update at step 433960 UPDECI: Nonbond update at step 433980 DYNA> 434000 868.00000 -3769.35347 2076.43108 -5845.78455 304.32726 DYNA PROP> 21.11226 -3749.42769 2134.80549 19.92579 2276.61095 DYNA INTERN> 667.94772 921.95466 0.00000 385.68180 298.20571 DYNA EXTERN> -1847.26330 -3767.55703 0.00000 -2504.75411 0.00000 DYNA PRESS> 0.00000 -1517.74063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 868.00000 -3770.19656 2041.47564 -5811.67219 299.20410 AVER PROP> 21.31940 -3750.65733 2100.08520 19.53922 2107.86091 AVER INTERN> 672.91570 944.95722 0.00000 377.91683 303.83601 AVER EXTERN> -1862.51895 -3724.64600 0.00000 -2524.13302 0.00000 AVER PRESS> 0.00000 -1405.24061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 868.00000 1.38303 24.75649 25.63481 3.62838 FLUC PROP> 0.25603 0.61231 24.08306 1.31990 780.62666 FLUC INTERN> 19.03514 22.52791 0.00000 13.93429 12.10764 FLUC EXTERN> 17.31754 19.53236 0.00000 7.96308 0.00000 FLUC PRESS> 0.00000 520.41777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65901138E-03 1.65901138E-03 E AT STEP 0 : -3751.4877 -3751.4877 CORR. COEFFICIENT : 0.78214717 0.78214717 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 434000 868.00000 -3769.35347 2076.43108 -5845.78455 304.32726 DYNA PROP> 21.11226 -3748.48646 2134.80549 20.86701 2276.61095 DYNA INTERN> 667.94772 921.95466 0.00000 385.68180 298.20571 DYNA EXTERN> -1847.26330 -3767.55703 0.00000 -2504.75411 0.00000 DYNA PRESS> 0.00000 -1517.74063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434000 UPDECI: Nonbond update at step 434020 UPDECI: Nonbond update at step 434040 UPDECI: Nonbond update at step 434060 UPDECI: Nonbond update at step 434080 DYNA> 434100 868.20000 -3768.53418 2005.38882 -5773.92299 293.91512 DYNA PROP> 21.49804 -3750.28192 2065.11829 18.25226 2221.96187 DYNA INTERN> 667.79765 965.82161 0.00000 393.84156 309.81931 DYNA EXTERN> -1874.58486 -3721.07155 0.00000 -2515.54671 0.00000 DYNA PRESS> 0.00000 -1481.30791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434100 UPDECI: Nonbond update at step 434120 UPDECI: Nonbond update at step 434140 UPDECI: Nonbond update at step 434160 UPDECI: Nonbond update at step 434180 DYNA> 434200 868.40000 -3769.65874 2058.24103 -5827.89978 301.66128 DYNA PROP> 21.64455 -3750.83785 2117.86582 18.82089 2157.83877 DYNA INTERN> 698.69566 910.99730 0.00000 371.66623 312.24732 DYNA EXTERN> -1875.68218 -3713.92164 0.00000 -2531.90246 0.00000 DYNA PRESS> 0.00000 -1438.55918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 434200 868.40000 -3769.65874 2058.24103 -5827.89978 301.66128 DYNA PROP> 21.64455 -3743.39375 2117.86582 26.26499 2157.83877 DYNA INTERN> 698.69566 910.99730 0.00000 371.66623 312.24732 DYNA EXTERN> -1875.68218 -3713.92164 0.00000 -2531.90246 0.00000 DYNA PRESS> 0.00000 -1438.55918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434200 UPDECI: Nonbond update at step 434220 UPDECI: Nonbond update at step 434240 UPDECI: Nonbond update at step 434260 UPDECI: Nonbond update at step 434280 DYNA> 434300 868.60000 -3767.40658 2001.86637 -5769.27294 293.39886 DYNA PROP> 21.83665 -3749.85411 2062.54737 17.55247 529.40394 DYNA INTERN> 692.92844 905.24633 0.00000 404.74741 317.15494 DYNA EXTERN> -1877.10503 -3698.81826 0.00000 -2513.42677 0.00000 DYNA PRESS> 0.00000 -352.93596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434300 UPDECI: Nonbond update at step 434320 UPDECI: Nonbond update at step 434340 UPDECI: Nonbond update at step 434360 UPDECI: Nonbond update at step 434380 DYNA> 434400 868.80000 -3769.48226 2082.00320 -5851.48545 305.14393 DYNA PROP> 21.33072 -3749.90020 2140.59889 19.58205 748.81839 DYNA INTERN> 674.32363 936.42428 0.00000 372.02314 291.33624 DYNA EXTERN> -1866.49040 -3745.63262 0.00000 -2513.46971 0.00000 DYNA PRESS> 0.00000 -499.21226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 434400 868.80000 -3769.48226 2082.00320 -5851.48545 305.14393 DYNA PROP> 21.33072 -3756.92562 2140.59889 12.55663 748.81839 DYNA INTERN> 674.32363 936.42428 0.00000 372.02314 291.33624 DYNA EXTERN> -1866.49040 -3745.63262 0.00000 -2513.46971 0.00000 DYNA PRESS> 0.00000 -499.21226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434400 UPDECI: Nonbond update at step 434420 UPDECI: Nonbond update at step 434440 UPDECI: Nonbond update at step 434460 UPDECI: Nonbond update at step 434480 DYNA> 434500 869.00000 -3768.27874 2053.30418 -5821.58292 300.93772 DYNA PROP> 21.64814 -3749.14484 2113.40790 19.13389 1535.47781 DYNA INTERN> 704.89263 916.45837 0.00000 376.65672 291.09253 DYNA EXTERN> -1862.24251 -3731.28919 0.00000 -2517.15147 0.00000 DYNA PRESS> 0.00000 -1023.65188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434500 UPDECI: Nonbond update at step 434520 UPDECI: Nonbond update at step 434540 UPDECI: Nonbond update at step 434560 UPDECI: Nonbond update at step 434580 DYNA> 434600 869.20000 -3771.41002 2062.48332 -5833.89333 302.28304 DYNA PROP> 20.84106 -3748.94079 2119.37524 22.46922 2187.58389 DYNA INTERN> 672.06654 955.80164 0.00000 376.37019 291.78634 DYNA EXTERN> -1885.16482 -3731.85789 0.00000 -2512.89534 0.00000 DYNA PRESS> 0.00000 -1458.38926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 434600 869.20000 -3771.41002 2062.48332 -5833.89333 302.28304 DYNA PROP> 20.84106 -3744.38015 2119.37524 27.02986 2187.58389 DYNA INTERN> 672.06654 955.80164 0.00000 376.37019 291.78634 DYNA EXTERN> -1885.16482 -3731.85789 0.00000 -2512.89534 0.00000 DYNA PRESS> 0.00000 -1458.38926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434600 UPDECI: Nonbond update at step 434620 UPDECI: Nonbond update at step 434640 UPDECI: Nonbond update at step 434660 UPDECI: Nonbond update at step 434680 DYNA> 434700 869.40000 -3766.91762 2041.59036 -5808.50798 299.22091 DYNA PROP> 21.85090 -3749.05825 2102.74139 17.85937 3842.63233 DYNA INTERN> 721.56131 952.61296 0.00000 354.09502 299.18239 DYNA EXTERN> -1905.51563 -3710.67633 0.00000 -2519.76769 0.00000 DYNA PRESS> 0.00000 -2561.75489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434700 UPDECI: Nonbond update at step 434720 UPDECI: Nonbond update at step 434740 UPDECI: Nonbond update at step 434760 UPDECI: Nonbond update at step 434780 DYNA> 434800 869.60000 -3770.00752 2046.94830 -5816.95582 300.00619 DYNA PROP> 21.34289 -3749.23460 2104.72481 20.77292 2479.92624 DYNA INTERN> 697.11925 917.23187 0.00000 375.07947 300.30198 DYNA EXTERN> -1869.01874 -3730.21704 0.00000 -2507.45260 0.00000 DYNA PRESS> 0.00000 -1653.28416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 434800 869.60000 -3770.00752 2046.94830 -5816.95582 300.00619 DYNA PROP> 21.34289 -3752.01516 2104.72481 17.99236 2479.92624 DYNA INTERN> 697.11925 917.23187 0.00000 375.07947 300.30198 DYNA EXTERN> -1869.01874 -3730.21704 0.00000 -2507.45260 0.00000 DYNA PRESS> 0.00000 -1653.28416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434800 UPDECI: Nonbond update at step 434820 UPDECI: Nonbond update at step 434840 UPDECI: Nonbond update at step 434860 UPDECI: Nonbond update at step 434880 DYNA> 434900 869.80000 -3768.49501 2048.55283 -5817.04784 300.24135 DYNA PROP> 21.57214 -3748.80002 2107.99179 19.69499 2307.04225 DYNA INTERN> 698.83846 924.90637 0.00000 383.38785 290.63067 DYNA EXTERN> -1893.82265 -3730.18843 0.00000 -2490.80011 0.00000 DYNA PRESS> 0.00000 -1538.02817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 434900 UPDECI: Nonbond update at step 434920 UPDECI: Nonbond update at step 434940 UPDECI: Nonbond update at step 434960 UPDECI: Nonbond update at step 434980 DYNA> 435000 870.00000 -3769.70564 2081.55210 -5851.25774 305.07781 DYNA PROP> 21.28422 -3748.67000 2139.50900 21.03564 2238.37452 DYNA INTERN> 670.79645 941.99951 0.00000 384.07718 293.87358 DYNA EXTERN> -1904.68272 -3747.31575 0.00000 -2490.00598 0.00000 DYNA PRESS> 0.00000 -1492.24968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 870.00000 -3769.10830 2047.00598 -5816.11428 300.01464 AVER PROP> 21.42050 -3749.41632 2106.07922 19.69198 2068.42663 AVER INTERN> 677.31198 940.01097 0.00000 382.72335 302.81731 AVER EXTERN> -1884.16086 -3722.88308 0.00000 -2511.93395 0.00000 AVER PRESS> 0.00000 -1378.95109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 870.00000 1.29467 25.94093 26.72615 3.80197 FLUC PROP> 0.24060 0.61983 25.24963 1.27067 861.02624 FLUC INTERN> 19.13732 19.98766 0.00000 13.68009 10.58315 FLUC EXTERN> 18.95176 17.93394 0.00000 11.03464 0.00000 FLUC PRESS> 0.00000 574.01749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60619435E-03 1.60619435E-03 E AT STEP 0 : -3750.2202 -3750.2202 CORR. COEFFICIENT : 0.74805454 0.74805454 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 435000 870.00000 -3769.70564 2081.55210 -5851.25774 305.07781 DYNA PROP> 21.28422 -3747.05750 2139.50900 22.64815 2238.37452 DYNA INTERN> 670.79645 941.99951 0.00000 384.07718 293.87358 DYNA EXTERN> -1904.68272 -3747.31575 0.00000 -2490.00598 0.00000 DYNA PRESS> 0.00000 -1492.24968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435000 UPDECI: Nonbond update at step 435020 UPDECI: Nonbond update at step 435040 UPDECI: Nonbond update at step 435060 UPDECI: Nonbond update at step 435080 DYNA> 435100 870.20000 -3768.14784 2026.85457 -5795.00241 297.06120 DYNA PROP> 21.32103 -3749.00671 2086.18883 19.14112 2690.65335 DYNA INTERN> 671.56673 955.73645 0.00000 389.55055 322.85821 DYNA EXTERN> -1883.24065 -3751.50024 0.00000 -2499.97347 0.00000 DYNA PRESS> 0.00000 -1793.76890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435100 UPDECI: Nonbond update at step 435120 UPDECI: Nonbond update at step 435140 UPDECI: Nonbond update at step 435160 UPDECI: Nonbond update at step 435180 DYNA> 435200 870.40000 -3768.46669 2065.03667 -5833.50335 302.65727 DYNA PROP> 21.51218 -3748.94236 2124.52171 19.52433 2302.11266 DYNA INTERN> 682.70216 921.35784 0.00000 380.33606 298.78576 DYNA EXTERN> -1879.25920 -3725.78605 0.00000 -2511.63992 0.00000 DYNA PRESS> 0.00000 -1534.74177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 435200 870.40000 -3768.46669 2065.03667 -5833.50335 302.65727 DYNA PROP> 21.51218 -3745.16301 2124.52171 23.30367 2302.11266 DYNA INTERN> 682.70216 921.35784 0.00000 380.33606 298.78576 DYNA EXTERN> -1879.25920 -3725.78605 0.00000 -2511.63992 0.00000 DYNA PRESS> 0.00000 -1534.74177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435200 UPDECI: Nonbond update at step 435220 UPDECI: Nonbond update at step 435240 UPDECI: Nonbond update at step 435260 UPDECI: Nonbond update at step 435280 DYNA> 435300 870.60000 -3769.19077 2050.47255 -5819.66332 300.52271 DYNA PROP> 21.52264 -3749.09125 2109.63957 20.09952 2203.34779 DYNA INTERN> 694.97472 945.13766 0.00000 360.34735 301.92800 DYNA EXTERN> -1885.43766 -3717.18714 0.00000 -2519.42626 0.00000 DYNA PRESS> 0.00000 -1468.89853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435300 UPDECI: Nonbond update at step 435320 UPDECI: Nonbond update at step 435340 UPDECI: Nonbond update at step 435360 UPDECI: Nonbond update at step 435380 DYNA> 435400 870.80000 -3770.89755 2042.25691 -5813.15446 299.31860 DYNA PROP> 21.49125 -3749.83142 2100.78970 21.06613 2487.11684 DYNA INTERN> 698.80965 909.99135 0.00000 386.83720 296.78990 DYNA EXTERN> -1872.07220 -3709.06180 0.00000 -2524.44857 0.00000 DYNA PRESS> 0.00000 -1658.07790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 435400 870.80000 -3770.89755 2042.25691 -5813.15446 299.31860 DYNA PROP> 21.49125 -3751.58298 2100.78970 19.31457 2487.11684 DYNA INTERN> 698.80965 909.99135 0.00000 386.83720 296.78990 DYNA EXTERN> -1872.07220 -3709.06180 0.00000 -2524.44857 0.00000 DYNA PRESS> 0.00000 -1658.07790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435400 UPDECI: Nonbond update at step 435420 UPDECI: Nonbond update at step 435440 UPDECI: Nonbond update at step 435460 UPDECI: Nonbond update at step 435480 DYNA> 435500 871.00000 -3771.07898 2059.70436 -5830.78334 301.87575 DYNA PROP> 21.18828 -3749.62278 2118.58633 21.45620 2405.61211 DYNA INTERN> 676.62352 913.03253 0.00000 379.20265 305.20537 DYNA EXTERN> -1872.57077 -3700.91512 0.00000 -2531.36151 0.00000 DYNA PRESS> 0.00000 -1603.74141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435500 UPDECI: Nonbond update at step 435520 UPDECI: Nonbond update at step 435540 UPDECI: Nonbond update at step 435560 UPDECI: Nonbond update at step 435580 DYNA> 435600 871.20000 -3771.30432 2068.27152 -5839.57584 303.13137 DYNA PROP> 21.41442 -3750.53554 2128.01272 20.76878 2937.64763 DYNA INTERN> 671.96826 947.52407 0.00000 371.06539 313.96810 DYNA EXTERN> -1871.59968 -3739.72410 0.00000 -2532.77788 0.00000 DYNA PRESS> 0.00000 -1958.43175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 435600 871.20000 -3771.30432 2068.27152 -5839.57584 303.13137 DYNA PROP> 21.41442 -3744.39472 2128.01272 26.90960 2937.64763 DYNA INTERN> 671.96826 947.52407 0.00000 371.06539 313.96810 DYNA EXTERN> -1871.59968 -3739.72410 0.00000 -2532.77788 0.00000 DYNA PRESS> 0.00000 -1958.43175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435600 UPDECI: Nonbond update at step 435620 UPDECI: Nonbond update at step 435640 UPDECI: Nonbond update at step 435660 UPDECI: Nonbond update at step 435680 DYNA> 435700 871.40000 -3769.94928 2039.11360 -5809.06289 298.85791 DYNA PROP> 21.65720 -3750.25535 2099.47688 19.69393 2454.32005 DYNA INTERN> 704.45738 935.74733 0.00000 351.68236 285.86900 DYNA EXTERN> -1852.49783 -3706.08601 0.00000 -2528.23512 0.00000 DYNA PRESS> 0.00000 -1636.21336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435700 UPDECI: Nonbond update at step 435720 UPDECI: Nonbond update at step 435740 UPDECI: Nonbond update at step 435760 UPDECI: Nonbond update at step 435780 DYNA> 435800 871.60000 -3768.45135 2025.17691 -5793.62825 296.81531 DYNA PROP> 22.00690 -3750.97199 2087.81387 17.47935 2700.30999 DYNA INTERN> 692.94445 965.92678 0.00000 357.90090 298.70200 DYNA EXTERN> -1841.80421 -3725.60153 0.00000 -2541.69664 0.00000 DYNA PRESS> 0.00000 -1800.20666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 435800 871.60000 -3768.45135 2025.17691 -5793.62825 296.81531 DYNA PROP> 22.00690 -3754.86648 2087.81387 13.58487 2700.30999 DYNA INTERN> 692.94445 965.92678 0.00000 357.90090 298.70200 DYNA EXTERN> -1841.80421 -3725.60153 0.00000 -2541.69664 0.00000 DYNA PRESS> 0.00000 -1800.20666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435800 UPDECI: Nonbond update at step 435820 UPDECI: Nonbond update at step 435840 UPDECI: Nonbond update at step 435860 UPDECI: Nonbond update at step 435880 DYNA> 435900 871.80000 -3770.41783 2043.62787 -5814.04570 299.51953 DYNA PROP> 21.58540 -3750.94160 2103.78115 19.47623 1831.36699 DYNA INTERN> 662.70453 973.42980 0.00000 350.17564 320.73076 DYNA EXTERN> -1859.45862 -3707.46428 0.00000 -2554.16352 0.00000 DYNA PRESS> 0.00000 -1220.91132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 435900 UPDECI: Nonbond update at step 435920 UPDECI: Nonbond update at step 435940 UPDECI: Nonbond update at step 435960 UPDECI: Nonbond update at step 435980 DYNA> 436000 872.00000 -3772.83420 2128.38226 -5901.21647 311.94136 DYNA PROP> 20.80865 -3749.27379 2184.87138 23.56042 2922.65668 DYNA INTERN> 652.99217 896.77458 0.00000 360.08210 299.12276 DYNA EXTERN> -1868.64387 -3705.86865 0.00000 -2535.67556 0.00000 DYNA PRESS> 0.00000 -1948.43779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 872.00000 -3769.64864 2046.62298 -5816.27162 299.95851 AVER PROP> 21.50861 -3749.73533 2106.35300 19.91332 2182.11255 AVER INTERN> 684.02505 942.08870 0.00000 370.50887 302.32489 AVER EXTERN> -1870.58697 -3720.62811 0.00000 -2524.00405 0.00000 AVER PRESS> 0.00000 -1454.74170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 872.00000 1.43294 25.29487 25.81084 3.70728 FLUC PROP> 0.24485 0.72538 24.52402 1.28476 728.93144 FLUC INTERN> 18.94461 22.95198 0.00000 15.12335 12.66172 FLUC EXTERN> 21.19682 18.17366 0.00000 17.04254 0.00000 FLUC PRESS> 0.00000 485.95429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.10453748E-03 -2.10453748E-03 E AT STEP 0 : -3748.6820 -3748.6820 CORR. COEFFICIENT : -0.83752769 -0.83752769 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 436000 872.00000 -3772.83420 2128.38226 -5901.21647 311.94136 DYNA PROP> 20.80865 -3745.33577 2184.87138 27.49843 2922.65668 DYNA INTERN> 652.99217 896.77458 0.00000 360.08210 299.12276 DYNA EXTERN> -1868.64387 -3705.86865 0.00000 -2535.67556 0.00000 DYNA PRESS> 0.00000 -1948.43779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436000 UPDECI: Nonbond update at step 436020 UPDECI: Nonbond update at step 436040 UPDECI: Nonbond update at step 436060 UPDECI: Nonbond update at step 436080 DYNA> 436100 872.20000 -3769.16082 2044.79208 -5813.95291 299.69017 DYNA PROP> 21.51197 -3748.82668 2104.19201 20.33414 1764.90874 DYNA INTERN> 683.21957 959.05962 0.00000 361.65551 291.91847 DYNA EXTERN> -1847.19607 -3737.58058 0.00000 -2525.02943 0.00000 DYNA PRESS> 0.00000 -1176.60582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436100 UPDECI: Nonbond update at step 436120 UPDECI: Nonbond update at step 436140 UPDECI: Nonbond update at step 436160 UPDECI: Nonbond update at step 436180 DYNA> 436200 872.40000 -3768.29637 2040.79067 -5809.08703 299.10371 DYNA PROP> 21.40696 -3747.86822 2099.57884 20.42815 2779.36103 DYNA INTERN> 661.53593 970.09650 0.00000 374.78383 296.29988 DYNA EXTERN> -1910.44185 -3689.15600 0.00000 -2512.20533 0.00000 DYNA PRESS> 0.00000 -1852.90735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 436200 872.40000 -3768.29637 2040.79067 -5809.08703 299.10371 DYNA PROP> 21.40696 -3746.30500 2099.57884 21.99137 2779.36103 DYNA INTERN> 661.53593 970.09650 0.00000 374.78383 296.29988 DYNA EXTERN> -1910.44185 -3689.15600 0.00000 -2512.20533 0.00000 DYNA PRESS> 0.00000 -1852.90735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436200 UPDECI: Nonbond update at step 436220 UPDECI: Nonbond update at step 436240 UPDECI: Nonbond update at step 436260 UPDECI: Nonbond update at step 436280 DYNA> 436300 872.60000 -3768.56053 2047.40216 -5815.96269 300.07271 DYNA PROP> 21.45239 -3748.72471 2107.19897 19.83582 973.55650 DYNA INTERN> 672.95592 970.59807 0.00000 358.85829 328.07262 DYNA EXTERN> -1863.91190 -3772.07059 0.00000 -2510.46509 0.00000 DYNA PRESS> 0.00000 -649.03767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436300 UPDECI: Nonbond update at step 436320 UPDECI: Nonbond update at step 436340 UPDECI: Nonbond update at step 436360 UPDECI: Nonbond update at step 436380 DYNA> 436400 872.80000 -3768.83660 2102.31610 -5871.15271 308.12104 DYNA PROP> 21.26092 -3747.90590 2161.27918 20.93070 501.67994 DYNA INTERN> 639.80222 940.25904 0.00000 363.30595 294.66322 DYNA EXTERN> -1867.78450 -3731.78378 0.00000 -2509.61486 0.00000 DYNA PRESS> 0.00000 -334.45329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99319 OLD TEMPERATURE - 308.1210 NEW TEMPERATURE - 303.9412 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608940E-02 -1.12755507E-02 52.579445 VELOCITY : -6.80447791E-14 5.22861263E-14 2.15123828E-04 ANGULAR MOMENTUM : 1.5026411 -31.338811 -2.37847901E-08 KINETIC ENERGY : 6.55769297E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 436400 872.80000 -3797.35637 2073.79633 -5871.15271 303.94111 DYNA PROP> 21.26092 -3777.70653 2132.75013 19.64985 497.86437 DYNA INTERN> 639.80222 940.25904 0.00000 363.30595 294.66322 DYNA EXTERN> -1867.78450 -3731.78378 0.00000 -2509.61486 0.00000 DYNA PRESS> 0.00000 -331.90958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436400 UPDECI: Nonbond update at step 436420 UPDECI: Nonbond update at step 436440 UPDECI: Nonbond update at step 436460 UPDECI: Nonbond update at step 436480 DYNA> 436500 873.00000 -3796.62977 2027.78983 -5824.41960 297.19827 DYNA PROP> 21.29469 -3776.79374 2086.78057 19.83603 1544.29416 DYNA INTERN> 672.43131 966.93783 0.00000 377.31348 293.82873 DYNA EXTERN> -1890.15536 -3741.40812 0.00000 -2503.36746 0.00000 DYNA PRESS> 0.00000 -1029.52944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436500 UPDECI: Nonbond update at step 436520 UPDECI: Nonbond update at step 436540 UPDECI: Nonbond update at step 436560 UPDECI: Nonbond update at step 436580 DYNA> 436600 873.20000 -3795.33547 2020.78394 -5816.11941 296.17147 DYNA PROP> 21.70960 -3777.15010 2081.33679 18.18537 2694.45993 DYNA INTERN> 690.13178 957.10308 0.00000 385.22902 280.76537 DYNA EXTERN> -1902.80092 -3717.14127 0.00000 -2509.40648 0.00000 DYNA PRESS> 0.00000 -1796.30662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 436600 873.20000 -3795.33547 2020.78394 -5816.11941 296.17147 DYNA PROP> 21.70960 -3778.92334 2081.33679 16.41214 2694.45993 DYNA INTERN> 690.13178 957.10308 0.00000 385.22902 280.76537 DYNA EXTERN> -1902.80092 -3717.14127 0.00000 -2509.40648 0.00000 DYNA PRESS> 0.00000 -1796.30662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436600 UPDECI: Nonbond update at step 436620 UPDECI: Nonbond update at step 436640 UPDECI: Nonbond update at step 436660 UPDECI: Nonbond update at step 436680 DYNA> 436700 873.40000 -3796.10687 2047.26133 -5843.36821 300.05207 DYNA PROP> 21.37668 -3776.31979 2106.84939 19.78709 2044.72258 DYNA INTERN> 669.56535 937.35993 0.00000 403.90573 296.45265 DYNA EXTERN> -1901.06110 -3742.53674 0.00000 -2507.05404 0.00000 DYNA PRESS> 0.00000 -1363.14838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436700 UPDECI: Nonbond update at step 436720 UPDECI: Nonbond update at step 436740 UPDECI: Nonbond update at step 436760 UPDECI: Nonbond update at step 436780 DYNA> 436800 873.60000 -3796.78812 2046.06502 -5842.85313 299.87673 DYNA PROP> 21.42403 -3776.97495 2105.21224 19.81317 2884.83492 DYNA INTERN> 668.80859 939.48178 0.00000 394.28226 281.22485 DYNA EXTERN> -1882.93885 -3729.26802 0.00000 -2514.44374 0.00000 DYNA PRESS> 0.00000 -1923.22328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 436800 873.60000 -3796.78812 2046.06502 -5842.85313 299.87673 DYNA PROP> 21.42403 -3784.25529 2105.21224 12.53283 2884.83492 DYNA INTERN> 668.80859 939.48178 0.00000 394.28226 281.22485 DYNA EXTERN> -1882.93885 -3729.26802 0.00000 -2514.44374 0.00000 DYNA PRESS> 0.00000 -1923.22328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436800 UPDECI: Nonbond update at step 436820 UPDECI: Nonbond update at step 436840 UPDECI: Nonbond update at step 436860 UPDECI: Nonbond update at step 436880 DYNA> 436900 873.80000 -3795.92433 2037.62508 -5833.54941 298.63975 DYNA PROP> 21.49015 -3776.79348 2097.31548 19.13085 2825.13528 DYNA INTERN> 683.57186 943.04333 0.00000 380.36013 303.09827 DYNA EXTERN> -1881.32669 -3737.38458 0.00000 -2524.91173 0.00000 DYNA PRESS> 0.00000 -1883.42352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 436900 UPDECI: Nonbond update at step 436920 UPDECI: Nonbond update at step 436940 UPDECI: Nonbond update at step 436960 UPDECI: Nonbond update at step 436980 DYNA> 437000 874.00000 -3793.87324 2014.88304 -5808.75628 295.30662 DYNA PROP> 21.77369 -3776.09956 2076.41386 17.77368 2581.19656 DYNA INTERN> 685.23683 939.98050 0.00000 385.87555 309.83177 DYNA EXTERN> -1845.22665 -3758.42938 0.00000 -2526.02490 0.00000 DYNA PRESS> 0.00000 -1720.79771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 874.00000 -3785.13800 2045.68255 -5830.82056 299.82068 AVER PROP> 21.41515 -3765.33011 2105.12687 19.80789 1988.24880 AVER INTERN> 676.01504 942.63241 0.00000 379.41950 302.33574 AVER EXTERN> -1879.73315 -3738.35215 0.00000 -2513.13795 0.00000 AVER PRESS> 0.00000 -1325.49920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 874.00000 13.75465 26.55283 26.46188 3.89165 FLUC PROP> 0.22222 13.75171 25.92121 1.27163 754.16155 FLUC INTERN> 18.78367 21.04238 0.00000 13.27921 12.14856 FLUC EXTERN> 20.00168 15.33706 0.00000 9.27087 0.00000 FLUC PRESS> 0.00000 502.77437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.01737723E-02 -4.01737723E-02 E AT STEP 0 : -3745.2231 -3745.2231 CORR. COEFFICIENT : -0.84332491 -0.84332491 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 437000 874.00000 -3793.87324 2014.88304 -5808.75628 295.30662 DYNA PROP> 21.77369 -3772.78411 2076.41386 21.08913 2581.19656 DYNA INTERN> 685.23683 939.98050 0.00000 385.87555 309.83177 DYNA EXTERN> -1845.22665 -3758.42938 0.00000 -2526.02490 0.00000 DYNA PRESS> 0.00000 -1720.79771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437000 UPDECI: Nonbond update at step 437020 UPDECI: Nonbond update at step 437040 UPDECI: Nonbond update at step 437060 UPDECI: Nonbond update at step 437080 DYNA> 437100 874.20000 -3795.29929 1967.39290 -5762.69220 288.34634 DYNA PROP> 21.72857 -3776.03328 2028.10965 19.26601 2563.08912 DYNA INTERN> 679.24894 965.92370 0.00000 384.88233 321.15609 DYNA EXTERN> -1877.06476 -3704.03869 0.00000 -2532.79982 0.00000 DYNA PRESS> 0.00000 -1708.72608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437100 UPDECI: Nonbond update at step 437120 UPDECI: Nonbond update at step 437140 UPDECI: Nonbond update at step 437160 UPDECI: Nonbond update at step 437180 DYNA> 437200 874.40000 -3795.13715 2002.25119 -5797.38835 293.45526 DYNA PROP> 21.53128 -3776.10656 2062.59896 19.03060 2122.44027 DYNA INTERN> 723.61453 906.94314 0.00000 385.28903 294.78501 DYNA EXTERN> -1865.33437 -3706.08807 0.00000 -2536.59762 0.00000 DYNA PRESS> 0.00000 -1414.96018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 437200 874.40000 -3795.13715 2002.25119 -5797.38835 293.45526 DYNA PROP> 21.53128 -3775.00538 2062.59896 20.13178 2122.44027 DYNA INTERN> 723.61453 906.94314 0.00000 385.28903 294.78501 DYNA EXTERN> -1865.33437 -3706.08807 0.00000 -2536.59762 0.00000 DYNA PRESS> 0.00000 -1414.96018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437200 UPDECI: Nonbond update at step 437220 UPDECI: Nonbond update at step 437240 UPDECI: Nonbond update at step 437260 UPDECI: Nonbond update at step 437280 DYNA> 437300 874.60000 -3796.48861 2015.35145 -5811.84006 295.37527 DYNA PROP> 21.50871 -3776.45894 2074.76901 20.02966 1609.81254 DYNA INTERN> 658.62330 927.39618 0.00000 391.05704 287.15605 DYNA EXTERN> -1840.52261 -3696.03052 0.00000 -2539.51950 0.00000 DYNA PRESS> 0.00000 -1073.20836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437300 UPDECI: Nonbond update at step 437320 UPDECI: Nonbond update at step 437340 UPDECI: Nonbond update at step 437360 UPDECI: Nonbond update at step 437380 DYNA> 437400 874.80000 -3797.18011 2044.15387 -5841.33397 299.59663 DYNA PROP> 21.41163 -3776.35015 2103.24883 20.82995 2072.43098 DYNA INTERN> 657.77471 922.78737 0.00000 386.72094 291.15514 DYNA EXTERN> -1824.85233 -3737.46211 0.00000 -2537.45770 0.00000 DYNA PRESS> 0.00000 -1381.62065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 437400 874.80000 -3797.18011 2044.15387 -5841.33397 299.59663 DYNA PROP> 21.41163 -3778.06525 2103.24883 19.11486 2072.43098 DYNA INTERN> 657.77471 922.78737 0.00000 386.72094 291.15514 DYNA EXTERN> -1824.85233 -3737.46211 0.00000 -2537.45770 0.00000 DYNA PRESS> 0.00000 -1381.62065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437400 UPDECI: Nonbond update at step 437420 UPDECI: Nonbond update at step 437440 UPDECI: Nonbond update at step 437460 UPDECI: Nonbond update at step 437480 DYNA> 437500 875.00000 -3793.40950 1991.83011 -5785.23962 291.92792 DYNA PROP> 21.60879 -3775.66727 2052.61910 17.74224 1327.26392 DYNA INTERN> 670.23595 962.27759 0.00000 366.94376 325.07106 DYNA EXTERN> -1848.97575 -3726.85921 0.00000 -2533.93303 0.00000 DYNA PRESS> 0.00000 -884.84262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437500 UPDECI: Nonbond update at step 437520 UPDECI: Nonbond update at step 437540 UPDECI: Nonbond update at step 437560 UPDECI: Nonbond update at step 437580 DYNA> 437600 875.20000 -3796.77515 2047.12089 -5843.89604 300.03148 DYNA PROP> 21.13435 -3775.65503 2105.42986 21.12012 1802.50229 DYNA INTERN> 651.23095 958.99520 0.00000 371.66073 285.29431 DYNA EXTERN> -1841.35167 -3746.05538 0.00000 -2523.67018 0.00000 DYNA PRESS> 0.00000 -1201.66819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 437600 875.20000 -3796.77515 2047.12089 -5843.89604 300.03148 DYNA PROP> 21.13435 -3784.20907 2105.42986 12.56608 1802.50229 DYNA INTERN> 651.23095 958.99520 0.00000 371.66073 285.29431 DYNA EXTERN> -1841.35167 -3746.05538 0.00000 -2523.67018 0.00000 DYNA PRESS> 0.00000 -1201.66819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437600 UPDECI: Nonbond update at step 437620 UPDECI: Nonbond update at step 437640 UPDECI: Nonbond update at step 437660 UPDECI: Nonbond update at step 437680 DYNA> 437700 875.40000 -3795.03323 1998.54281 -5793.57604 292.91175 DYNA PROP> 21.50505 -3776.22138 2058.93006 18.81184 924.13366 DYNA INTERN> 651.30770 964.30245 0.00000 396.28450 308.58081 DYNA EXTERN> -1836.67746 -3762.58878 0.00000 -2514.78526 0.00000 DYNA PRESS> 0.00000 -616.08910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437700 UPDECI: Nonbond update at step 437720 UPDECI: Nonbond update at step 437740 UPDECI: Nonbond update at step 437760 UPDECI: Nonbond update at step 437780 DYNA> 437800 875.60000 -3795.54728 2020.51116 -5816.05844 296.13149 DYNA PROP> 21.53035 -3776.24819 2080.04712 19.29909 998.21302 DYNA INTERN> 679.74433 962.95636 0.00000 379.78205 293.21264 DYNA EXTERN> -1868.63518 -3740.67405 0.00000 -2522.44460 0.00000 DYNA PRESS> 0.00000 -665.47535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 437800 875.60000 -3795.54728 2020.51116 -5816.05844 296.13149 DYNA PROP> 21.53035 -3779.55363 2080.04712 15.99366 998.21302 DYNA INTERN> 679.74433 962.95636 0.00000 379.78205 293.21264 DYNA EXTERN> -1868.63518 -3740.67405 0.00000 -2522.44460 0.00000 DYNA PRESS> 0.00000 -665.47535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437800 UPDECI: Nonbond update at step 437820 UPDECI: Nonbond update at step 437840 UPDECI: Nonbond update at step 437860 UPDECI: Nonbond update at step 437880 DYNA> 437900 875.80000 -3795.88290 2017.21603 -5813.09893 295.64855 DYNA PROP> 21.35173 -3776.08092 2076.02457 19.80198 2131.05076 DYNA INTERN> 692.45043 924.06855 0.00000 379.23138 319.74406 DYNA EXTERN> -1861.80156 -3724.58693 0.00000 -2542.20485 0.00000 DYNA PRESS> 0.00000 -1420.70050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 437900 UPDECI: Nonbond update at step 437920 UPDECI: Nonbond update at step 437940 UPDECI: Nonbond update at step 437960 UPDECI: Nonbond update at step 437980 DYNA> 438000 876.00000 -3797.16608 2091.66800 -5888.83408 306.56042 DYNA PROP> 21.21992 -3775.86751 2149.56373 21.29858 2574.87642 DYNA INTERN> 666.55367 908.34922 0.00000 379.58352 297.64638 DYNA EXTERN> -1855.22236 -3746.85084 0.00000 -2538.89365 0.00000 DYNA PRESS> 0.00000 -1716.58428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 876.00000 -3795.80920 2031.31870 -5827.12790 297.71547 AVER PROP> 21.41912 -3775.98128 2090.79018 19.82792 2146.05278 AVER INTERN> 671.39945 942.30987 0.00000 377.71784 300.17781 AVER EXTERN> -1853.79703 -3733.00171 0.00000 -2531.93414 0.00000 AVER PRESS> 0.00000 -1430.70186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 876.00000 1.10835 25.89657 26.47991 3.79547 FLUC PROP> 0.20641 0.42010 25.27214 1.11216 689.60824 FLUC INTERN> 17.89415 19.77658 0.00000 12.35607 12.83469 FLUC EXTERN> 17.39661 21.52408 0.00000 9.03371 0.00000 FLUC PRESS> 0.00000 459.73882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.29748975E-05 -7.29748975E-05 E AT STEP 0 : -3775.9448 -3775.9448 CORR. COEFFICIENT : -5.01457888E-02 -5.01457888E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 438000 876.00000 -3797.16608 2091.66800 -5888.83408 306.56042 DYNA PROP> 21.21992 -3771.93522 2149.56373 25.23086 2574.87642 DYNA INTERN> 666.55367 908.34922 0.00000 379.58352 297.64638 DYNA EXTERN> -1855.22236 -3746.85084 0.00000 -2538.89365 0.00000 DYNA PRESS> 0.00000 -1716.58428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438000 UPDECI: Nonbond update at step 438020 UPDECI: Nonbond update at step 438040 UPDECI: Nonbond update at step 438060 UPDECI: Nonbond update at step 438080 DYNA> 438100 876.20000 -3794.62784 2029.24483 -5823.87267 297.41152 DYNA PROP> 21.71843 -3775.94706 2089.69036 18.68078 3313.77811 DYNA INTERN> 696.41077 952.69261 0.00000 363.60214 300.56586 DYNA EXTERN> -1857.65184 -3742.03725 0.00000 -2537.45495 0.00000 DYNA PRESS> 0.00000 -2209.18540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438100 UPDECI: Nonbond update at step 438120 UPDECI: Nonbond update at step 438140 UPDECI: Nonbond update at step 438160 UPDECI: Nonbond update at step 438180 DYNA> 438200 876.40000 -3796.99855 2046.74883 -5843.74738 299.97695 DYNA PROP> 21.10267 -3775.46012 2105.16334 21.53843 2470.65407 DYNA INTERN> 665.86859 919.89297 0.00000 395.21739 302.98745 DYNA EXTERN> -1854.24090 -3749.20286 0.00000 -2524.27003 0.00000 DYNA PRESS> 0.00000 -1647.10272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 438200 876.40000 -3796.99855 2046.74883 -5843.74738 299.97695 DYNA PROP> 21.10267 -3772.85536 2105.16334 24.14319 2470.65407 DYNA INTERN> 665.86859 919.89297 0.00000 395.21739 302.98745 DYNA EXTERN> -1854.24090 -3749.20286 0.00000 -2524.27003 0.00000 DYNA PRESS> 0.00000 -1647.10272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438200 UPDECI: Nonbond update at step 438220 UPDECI: Nonbond update at step 438240 UPDECI: Nonbond update at step 438260 UPDECI: Nonbond update at step 438280 DYNA> 438300 876.60000 -3796.92965 2034.06415 -5830.99380 298.11785 DYNA PROP> 21.22999 -3776.33274 2092.92227 20.59691 2524.92383 DYNA INTERN> 650.96765 961.38050 0.00000 378.48517 304.45548 DYNA EXTERN> -1865.09903 -3735.96227 0.00000 -2525.22131 0.00000 DYNA PRESS> 0.00000 -1683.28255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438300 UPDECI: Nonbond update at step 438320 UPDECI: Nonbond update at step 438340 UPDECI: Nonbond update at step 438360 UPDECI: Nonbond update at step 438380 DYNA> 438400 876.80000 -3794.95554 2020.78198 -5815.73753 296.17118 DYNA PROP> 21.36287 -3775.57699 2080.28078 19.37855 1819.87909 DYNA INTERN> 659.17539 940.07714 0.00000 397.20556 295.56279 DYNA EXTERN> -1878.72395 -3715.68912 0.00000 -2513.34535 0.00000 DYNA PRESS> 0.00000 -1213.25273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 438400 876.80000 -3794.95554 2020.78198 -5815.73753 296.17118 DYNA PROP> 21.36287 -3774.10810 2080.28078 20.84744 1819.87909 DYNA INTERN> 659.17539 940.07714 0.00000 397.20556 295.56279 DYNA EXTERN> -1878.72395 -3715.68912 0.00000 -2513.34535 0.00000 DYNA PRESS> 0.00000 -1213.25273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438400 UPDECI: Nonbond update at step 438420 UPDECI: Nonbond update at step 438440 UPDECI: Nonbond update at step 438460 UPDECI: Nonbond update at step 438480 DYNA> 438500 877.00000 -3793.76888 2021.57932 -5815.34820 296.28804 DYNA PROP> 21.53268 -3775.45371 2081.78240 18.31517 2965.36387 DYNA INTERN> 685.39216 925.51429 0.00000 386.62605 304.93281 DYNA EXTERN> -1902.76414 -3691.07358 0.00000 -2523.97579 0.00000 DYNA PRESS> 0.00000 -1976.90925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438500 UPDECI: Nonbond update at step 438520 UPDECI: Nonbond update at step 438540 UPDECI: Nonbond update at step 438560 UPDECI: Nonbond update at step 438580 DYNA> 438600 877.20000 -3793.85119 2076.74045 -5870.59163 304.37260 DYNA PROP> 21.25604 -3774.51299 2135.31393 19.33820 2528.03595 DYNA INTERN> 663.77895 927.90231 0.00000 395.71482 300.91657 DYNA EXTERN> -1902.54563 -3738.14503 0.00000 -2518.21362 0.00000 DYNA PRESS> 0.00000 -1685.35730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 438600 877.20000 -3793.85119 2076.74045 -5870.59163 304.37260 DYNA PROP> 21.25604 -3771.56555 2135.31393 22.28564 2528.03595 DYNA INTERN> 663.77895 927.90231 0.00000 395.71482 300.91657 DYNA EXTERN> -1902.54563 -3738.14503 0.00000 -2518.21362 0.00000 DYNA PRESS> 0.00000 -1685.35730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438600 UPDECI: Nonbond update at step 438620 UPDECI: Nonbond update at step 438640 UPDECI: Nonbond update at step 438660 UPDECI: Nonbond update at step 438680 DYNA> 438700 877.40000 -3794.31307 2045.72010 -5840.03317 299.82618 DYNA PROP> 21.06389 -3773.88270 2102.76111 20.43037 2316.05705 DYNA INTERN> 684.75391 937.14424 0.00000 388.71637 280.81107 DYNA EXTERN> -1886.43029 -3731.71643 0.00000 -2513.31205 0.00000 DYNA PRESS> 0.00000 -1544.03803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438700 UPDECI: Nonbond update at step 438720 UPDECI: Nonbond update at step 438740 UPDECI: Nonbond update at step 438760 UPDECI: Nonbond update at step 438780 DYNA> 438800 877.60000 -3793.68623 2054.28034 -5847.96657 301.08079 DYNA PROP> 20.76728 -3772.03472 2109.98993 21.65151 1136.16264 DYNA INTERN> 635.74360 956.37898 0.00000 370.46857 317.35388 DYNA EXTERN> -1873.26478 -3757.67763 0.00000 -2496.96917 0.00000 DYNA PRESS> 0.00000 -757.44176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 438800 877.60000 -3793.68623 2054.28034 -5847.96657 301.08079 DYNA PROP> 20.76728 -3774.82784 2109.98993 18.85839 1136.16264 DYNA INTERN> 635.74360 956.37898 0.00000 370.46857 317.35388 DYNA EXTERN> -1873.26478 -3757.67763 0.00000 -2496.96917 0.00000 DYNA PRESS> 0.00000 -757.44176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438800 UPDECI: Nonbond update at step 438820 UPDECI: Nonbond update at step 438840 UPDECI: Nonbond update at step 438860 UPDECI: Nonbond update at step 438880 DYNA> 438900 877.80000 -3791.62198 2059.30531 -5850.92728 301.81726 DYNA PROP> 20.94734 -3771.07151 2116.04876 20.55047 1533.64850 DYNA INTERN> 661.69366 932.85532 0.00000 375.99472 294.59232 DYNA EXTERN> -1882.75785 -3770.64151 0.00000 -2462.66394 0.00000 DYNA PRESS> 0.00000 -1022.43233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 438900 UPDECI: Nonbond update at step 438920 UPDECI: Nonbond update at step 438940 UPDECI: Nonbond update at step 438960 UPDECI: Nonbond update at step 438980 DYNA> 439000 878.00000 -3792.58669 2067.84649 -5860.43318 303.06908 DYNA PROP> 20.94301 -3771.99421 2124.38315 20.59249 2802.45088 DYNA INTERN> 650.72593 957.11031 0.00000 362.04250 293.80934 DYNA EXTERN> -1882.38716 -3749.28017 0.00000 -2492.45393 0.00000 DYNA PRESS> 0.00000 -1868.30058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 878.00000 -3794.02166 2034.81533 -5828.83699 298.22795 AVER PROP> 21.24168 -3774.45812 2093.51628 19.56353 2071.44084 AVER INTERN> 662.83291 949.01924 0.00000 378.43255 303.76630 AVER EXTERN> -1877.20033 -3733.36487 0.00000 -2512.32280 0.00000 AVER PRESS> 0.00000 -1380.96056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 878.00000 2.23638 23.20285 23.87694 3.40067 FLUC PROP> 0.26022 1.70851 22.47684 1.24043 656.15315 FLUC INTERN> 17.55596 20.63933 0.00000 11.00126 12.25058 FLUC EXTERN> 19.49811 25.76496 0.00000 20.67290 0.00000 FLUC PRESS> 0.00000 437.43543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.47253304E-03 5.47253304E-03 E AT STEP 0 : -3777.1971 -3777.1971 CORR. COEFFICIENT : 0.92465317 0.92465317 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 439000 878.00000 -3792.58669 2067.84649 -5860.43318 303.06908 DYNA PROP> 20.94301 -3774.93087 2124.38315 17.65582 2802.45088 DYNA INTERN> 650.72593 957.11031 0.00000 362.04250 293.80934 DYNA EXTERN> -1882.38716 -3749.28017 0.00000 -2492.45393 0.00000 DYNA PRESS> 0.00000 -1868.30058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439000 UPDECI: Nonbond update at step 439020 UPDECI: Nonbond update at step 439040 UPDECI: Nonbond update at step 439060 UPDECI: Nonbond update at step 439080 DYNA> 439100 878.20000 -3794.83175 2076.86415 -5871.69591 304.39073 DYNA PROP> 20.67838 -3773.60716 2132.10623 21.22460 1645.35959 DYNA INTERN> 634.20124 965.40268 0.00000 383.43158 307.76184 DYNA EXTERN> -1896.38748 -3759.32510 0.00000 -2506.78067 0.00000 DYNA PRESS> 0.00000 -1096.90639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439100 UPDECI: Nonbond update at step 439120 UPDECI: Nonbond update at step 439140 UPDECI: Nonbond update at step 439160 UPDECI: Nonbond update at step 439180 DYNA> 439200 878.40000 -3792.04178 2032.37739 -5824.41917 297.87063 DYNA PROP> 21.20380 -3773.30730 2090.68709 18.73448 3398.95779 DYNA INTERN> 670.29611 947.95532 0.00000 378.40588 317.69082 DYNA EXTERN> -1913.99705 -3705.26306 0.00000 -2519.50720 0.00000 DYNA PRESS> 0.00000 -2265.97186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 439200 878.40000 -3792.04178 2032.37739 -5824.41917 297.87063 DYNA PROP> 21.20380 -3772.88070 2090.68709 19.16108 3398.95779 DYNA INTERN> 670.29611 947.95532 0.00000 378.40588 317.69082 DYNA EXTERN> -1913.99705 -3705.26306 0.00000 -2519.50720 0.00000 DYNA PRESS> 0.00000 -2265.97186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439200 UPDECI: Nonbond update at step 439220 UPDECI: Nonbond update at step 439240 UPDECI: Nonbond update at step 439260 UPDECI: Nonbond update at step 439280 DYNA> 439300 878.60000 -3793.49323 2045.35525 -5838.84848 299.77271 DYNA PROP> 20.99094 -3773.46205 2102.52506 20.03118 1569.14769 DYNA INTERN> 654.17500 947.00336 0.00000 374.11064 305.75159 DYNA EXTERN> -1865.27391 -3738.00009 0.00000 -2516.61506 0.00000 DYNA PRESS> 0.00000 -1046.09846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439300 UPDECI: Nonbond update at step 439320 UPDECI: Nonbond update at step 439340 UPDECI: Nonbond update at step 439360 UPDECI: Nonbond update at step 439380 DYNA> 439400 878.80000 -3793.74593 2035.95698 -5829.70291 298.39527 DYNA PROP> 21.07473 -3774.01195 2092.96628 19.73398 1152.71073 DYNA INTERN> 653.69024 933.55218 0.00000 401.42288 306.43095 DYNA EXTERN> -1842.62673 -3767.24449 0.00000 -2514.92795 0.00000 DYNA PRESS> 0.00000 -768.47382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 439400 878.80000 -3793.74593 2035.95698 -5829.70291 298.39527 DYNA PROP> 21.07473 -3775.63022 2092.96628 18.11571 1152.71073 DYNA INTERN> 653.69024 933.55218 0.00000 401.42288 306.43095 DYNA EXTERN> -1842.62673 -3767.24449 0.00000 -2514.92795 0.00000 DYNA PRESS> 0.00000 -768.47382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439400 UPDECI: Nonbond update at step 439420 UPDECI: Nonbond update at step 439440 UPDECI: Nonbond update at step 439460 UPDECI: Nonbond update at step 439480 DYNA> 439500 879.00000 -3795.81326 2078.76909 -5874.58235 304.66993 DYNA PROP> 20.60307 -3773.55991 2133.74881 22.25335 1093.81836 DYNA INTERN> 639.49029 924.20601 0.00000 367.39380 297.79044 DYNA EXTERN> -1866.22794 -3719.63483 0.00000 -2517.60011 0.00000 DYNA PRESS> 0.00000 -729.21224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439500 UPDECI: Nonbond update at step 439520 UPDECI: Nonbond update at step 439540 UPDECI: Nonbond update at step 439560 UPDECI: Nonbond update at step 439580 DYNA> 439600 879.20000 -3793.94134 2045.93680 -5839.87814 299.85794 DYNA PROP> 21.10432 -3774.24183 2103.46726 19.69952 2402.90464 DYNA INTERN> 664.30102 942.66423 0.00000 378.24627 271.81341 DYNA EXTERN> -1843.97796 -3726.49753 0.00000 -2526.42759 0.00000 DYNA PRESS> 0.00000 -1601.93643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 439600 879.20000 -3793.94134 2045.93680 -5839.87814 299.85794 DYNA PROP> 21.10432 -3776.35001 2103.46726 17.59133 2402.90464 DYNA INTERN> 664.30102 942.66423 0.00000 378.24627 271.81341 DYNA EXTERN> -1843.97796 -3726.49753 0.00000 -2526.42759 0.00000 DYNA PRESS> 0.00000 -1601.93643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439600 UPDECI: Nonbond update at step 439620 UPDECI: Nonbond update at step 439640 UPDECI: Nonbond update at step 439660 UPDECI: Nonbond update at step 439680 DYNA> 439700 879.40000 -3794.26481 2015.63877 -5809.90358 295.41738 DYNA PROP> 21.26643 -3775.11702 2073.62101 19.14778 2050.60301 DYNA INTERN> 655.86871 944.42016 0.00000 382.58115 305.33914 DYNA EXTERN> -1842.25098 -3723.96452 0.00000 -2531.89723 0.00000 DYNA PRESS> 0.00000 -1367.06867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439700 UPDECI: Nonbond update at step 439720 UPDECI: Nonbond update at step 439740 UPDECI: Nonbond update at step 439760 UPDECI: Nonbond update at step 439780 DYNA> 439800 879.60000 -3792.97371 2043.96846 -5836.94217 299.56945 DYNA PROP> 21.16667 -3774.78902 2101.82326 18.18469 1699.48162 DYNA INTERN> 651.80322 936.72249 0.00000 371.45315 319.71684 DYNA EXTERN> -1867.71762 -3712.50682 0.00000 -2536.41343 0.00000 DYNA PRESS> 0.00000 -1132.98774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 439800 879.60000 -3792.97371 2043.96846 -5836.94217 299.56945 DYNA PROP> 21.16667 -3775.13031 2101.82326 17.84339 1699.48162 DYNA INTERN> 651.80322 936.72249 0.00000 371.45315 319.71684 DYNA EXTERN> -1867.71762 -3712.50682 0.00000 -2536.41343 0.00000 DYNA PRESS> 0.00000 -1132.98774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439800 UPDECI: Nonbond update at step 439820 UPDECI: Nonbond update at step 439840 UPDECI: Nonbond update at step 439860 UPDECI: Nonbond update at step 439880 DYNA> 439900 879.80000 -3792.80515 2050.43297 -5843.23812 300.51691 DYNA PROP> 20.98797 -3774.11862 2107.79523 18.68653 2379.18210 DYNA INTERN> 658.00189 941.33646 0.00000 375.79887 319.34075 DYNA EXTERN> -1888.87053 -3722.09641 0.00000 -2526.74914 0.00000 DYNA PRESS> 0.00000 -1586.12140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 439900 UPDECI: Nonbond update at step 439920 UPDECI: Nonbond update at step 439940 UPDECI: Nonbond update at step 439960 UPDECI: Nonbond update at step 439980 DYNA> 440000 880.00000 -3791.69403 2021.55551 -5813.24954 296.28455 DYNA PROP> 21.02426 -3772.93437 2078.82360 18.75966 1630.95839 DYNA INTERN> 654.77751 922.72044 0.00000 383.99748 308.60474 DYNA EXTERN> -1874.70123 -3693.66072 0.00000 -2514.98776 0.00000 DYNA PRESS> 0.00000 -1087.30559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 880.00000 -3793.10909 2040.84639 -5833.95549 299.11187 AVER PROP> 21.05459 -3773.92209 2098.40384 19.18701 2138.36973 AVER INTERN> 658.80088 948.02353 0.00000 377.27606 301.19204 AVER EXTERN> -1869.23485 -3729.13400 0.00000 -2520.87915 0.00000 AVER PRESS> 0.00000 -1425.57982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 880.00000 1.27662 25.41007 26.08932 3.72417 FLUC PROP> 0.23175 0.63968 24.68218 1.19146 779.05890 FLUC INTERN> 17.58475 18.15003 0.00000 11.99598 12.61639 FLUC EXTERN> 17.42970 20.01777 0.00000 12.98154 0.00000 FLUC PRESS> 0.00000 519.37260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.21886582E-03 -1.21886582E-03 E AT STEP 0 : -3773.3120 -3773.3120 CORR. COEFFICIENT : -0.55004829 -0.55004829 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 440000 880.00000 -3791.69403 2021.55551 -5813.24954 296.28455 DYNA PROP> 21.02426 -3768.59095 2078.82360 23.10308 1630.95839 DYNA INTERN> 654.77751 922.72044 0.00000 383.99748 308.60474 DYNA EXTERN> -1874.70123 -3693.66072 0.00000 -2514.98776 0.00000 DYNA PRESS> 0.00000 -1087.30559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440000 UPDECI: Nonbond update at step 440020 UPDECI: Nonbond update at step 440040 UPDECI: Nonbond update at step 440060 UPDECI: Nonbond update at step 440080 DYNA> 440100 880.20000 -3792.17447 2045.09333 -5837.26780 299.73432 DYNA PROP> 20.79864 -3771.95487 2101.13929 20.21960 1919.76379 DYNA INTERN> 662.18525 938.75031 0.00000 404.98269 282.66295 DYNA EXTERN> -1896.38569 -3726.78033 0.00000 -2502.68298 0.00000 DYNA PRESS> 0.00000 -1279.84253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440100 UPDECI: Nonbond update at step 440120 UPDECI: Nonbond update at step 440140 UPDECI: Nonbond update at step 440160 UPDECI: Nonbond update at step 440180 DYNA> 440200 880.40000 -3789.37109 1993.51429 -5782.88537 292.17476 DYNA PROP> 21.35583 -3772.33663 2052.90589 17.03445 2888.25814 DYNA INTERN> 671.42892 942.34104 0.00000 400.27583 313.81928 DYNA EXTERN> -1867.09778 -3724.38370 0.00000 -2519.26897 0.00000 DYNA PRESS> 0.00000 -1925.50543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 440200 880.40000 -3789.37109 1993.51429 -5782.88537 292.17476 DYNA PROP> 21.35583 -3777.30799 2052.90589 12.06309 2888.25814 DYNA INTERN> 671.42892 942.34104 0.00000 400.27583 313.81928 DYNA EXTERN> -1867.09778 -3724.38370 0.00000 -2519.26897 0.00000 DYNA PRESS> 0.00000 -1925.50543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440200 UPDECI: Nonbond update at step 440220 UPDECI: Nonbond update at step 440240 UPDECI: Nonbond update at step 440260 UPDECI: Nonbond update at step 440280 DYNA> 440300 880.60000 -3791.43539 2076.06064 -5867.49603 304.27297 DYNA PROP> 21.03580 -3772.06600 2133.26751 19.36939 3356.83856 DYNA INTERN> 651.94363 908.09977 0.00000 393.12188 325.45576 DYNA EXTERN> -1881.15593 -3752.21555 0.00000 -2512.74558 0.00000 DYNA PRESS> 0.00000 -2237.89237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440300 UPDECI: Nonbond update at step 440320 UPDECI: Nonbond update at step 440340 UPDECI: Nonbond update at step 440360 UPDECI: Nonbond update at step 440380 DYNA> 440400 880.80000 -3791.29000 2038.85846 -5830.14846 298.82052 DYNA PROP> 20.91992 -3771.64512 2095.31024 19.64487 2029.20122 DYNA INTERN> 651.12099 932.86649 0.00000 401.72248 290.72286 DYNA EXTERN> -1869.63317 -3739.45852 0.00000 -2497.48960 0.00000 DYNA PRESS> 0.00000 -1352.80081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 440400 880.80000 -3791.29000 2038.85846 -5830.14846 298.82052 DYNA PROP> 20.91992 -3771.45253 2095.31024 19.83747 2029.20122 DYNA INTERN> 651.12099 932.86649 0.00000 401.72248 290.72286 DYNA EXTERN> -1869.63317 -3739.45852 0.00000 -2497.48960 0.00000 DYNA PRESS> 0.00000 -1352.80081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440400 UPDECI: Nonbond update at step 440420 UPDECI: Nonbond update at step 440440 UPDECI: Nonbond update at step 440460 UPDECI: Nonbond update at step 440480 DYNA> 440500 881.00000 -3791.48939 2036.93154 -5828.42093 298.53810 DYNA PROP> 20.97366 -3773.49327 2094.57961 17.99612 3933.65561 DYNA INTERN> 659.66561 934.53053 0.00000 382.81149 311.82428 DYNA EXTERN> -1873.12096 -3726.97037 0.00000 -2517.16152 0.00000 DYNA PRESS> 0.00000 -2622.43707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440500 UPDECI: Nonbond update at step 440520 UPDECI: Nonbond update at step 440540 UPDECI: Nonbond update at step 440560 UPDECI: Nonbond update at step 440580 DYNA> 440600 881.20000 -3790.88415 2026.19711 -5817.08126 296.96484 DYNA PROP> 21.22718 -3774.79670 2085.23315 16.08745 2456.32920 DYNA INTERN> 667.89677 953.60950 0.00000 385.57476 304.27870 DYNA EXTERN> -1834.85990 -3771.28391 0.00000 -2522.29717 0.00000 DYNA PRESS> 0.00000 -1637.55280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 440600 881.20000 -3790.88415 2026.19711 -5817.08126 296.96484 DYNA PROP> 21.22718 -3775.24766 2085.23315 15.63649 2456.32920 DYNA INTERN> 667.89677 953.60950 0.00000 385.57476 304.27870 DYNA EXTERN> -1834.85990 -3771.28391 0.00000 -2522.29717 0.00000 DYNA PRESS> 0.00000 -1637.55280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440600 UPDECI: Nonbond update at step 440620 UPDECI: Nonbond update at step 440640 UPDECI: Nonbond update at step 440660 UPDECI: Nonbond update at step 440680 DYNA> 440700 881.40000 -3792.83216 2068.51843 -5861.35060 303.16756 DYNA PROP> 20.71570 -3773.48895 2124.10026 19.34321 2420.28996 DYNA INTERN> 664.33627 934.88384 0.00000 363.78326 287.16872 DYNA EXTERN> -1858.26973 -3731.30873 0.00000 -2521.94422 0.00000 DYNA PRESS> 0.00000 -1613.52664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440700 UPDECI: Nonbond update at step 440720 UPDECI: Nonbond update at step 440740 UPDECI: Nonbond update at step 440760 UPDECI: Nonbond update at step 440780 DYNA> 440800 881.60000 -3792.53729 2035.44110 -5827.97839 298.31966 DYNA PROP> 20.68110 -3773.25832 2091.14241 19.27897 1312.02196 DYNA INTERN> 629.46622 969.76234 0.00000 381.38837 307.52737 DYNA EXTERN> -1885.54350 -3710.28102 0.00000 -2520.29818 0.00000 DYNA PRESS> 0.00000 -874.68131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 440800 881.60000 -3792.53729 2035.44110 -5827.97839 298.31966 DYNA PROP> 20.68110 -3774.85029 2091.14241 17.68700 1312.02196 DYNA INTERN> 629.46622 969.76234 0.00000 381.38837 307.52737 DYNA EXTERN> -1885.54350 -3710.28102 0.00000 -2520.29818 0.00000 DYNA PRESS> 0.00000 -874.68131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440800 UPDECI: Nonbond update at step 440820 UPDECI: Nonbond update at step 440840 UPDECI: Nonbond update at step 440860 UPDECI: Nonbond update at step 440880 DYNA> 440900 881.80000 -3790.99806 2026.63094 -5817.62899 297.02842 DYNA PROP> 21.13211 -3773.25033 2083.78249 17.74773 2247.99384 DYNA INTERN> 666.44051 951.36151 0.00000 387.47873 302.95261 DYNA EXTERN> -1886.91102 -3704.93585 0.00000 -2534.01548 0.00000 DYNA PRESS> 0.00000 -1498.66256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440900 UPDECI: Nonbond update at step 440920 UPDECI: Nonbond update at step 440940 UPDECI: Nonbond update at step 440960 UPDECI: Nonbond update at step 440980 DYNA> 441000 882.00000 -3791.29608 1988.40917 -5779.70524 291.42654 DYNA PROP> 21.02804 -3773.65534 2045.87459 17.64074 1656.43369 DYNA INTERN> 657.32362 985.27445 0.00000 402.48099 295.02064 DYNA EXTERN> -1866.95668 -3707.80893 0.00000 -2545.03933 0.00000 DYNA PRESS> 0.00000 -1104.28913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 882.00000 -3791.72777 2038.68686 -5830.41463 298.79537 AVER PROP> 20.85222 -3772.80253 2095.47000 18.92524 2073.39395 AVER INTERN> 648.24625 945.66521 0.00000 385.18586 304.76241 AVER EXTERN> -1869.46917 -3726.82387 0.00000 -2517.98131 0.00000 AVER PRESS> 0.00000 -1382.26263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 882.00000 1.30284 24.68520 25.41951 3.61793 FLUC PROP> 0.24390 0.85664 24.02326 1.19740 706.56846 FLUC INTERN> 17.63734 19.40723 0.00000 15.07541 12.22852 FLUC EXTERN> 18.02408 18.27523 0.00000 10.16322 0.00000 FLUC PRESS> 0.00000 471.04564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.90756785E-03 -1.90756785E-03 E AT STEP 0 : -3771.8478 -3771.8478 CORR. COEFFICIENT : -0.64282433 -0.64282433 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 441000 882.00000 -3791.29608 1988.40917 -5779.70524 291.42654 DYNA PROP> 21.02804 -3774.93883 2045.87459 16.35725 1656.43369 DYNA INTERN> 657.32362 985.27445 0.00000 402.48099 295.02064 DYNA EXTERN> -1866.95668 -3707.80893 0.00000 -2545.03933 0.00000 DYNA PRESS> 0.00000 -1104.28913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441000 UPDECI: Nonbond update at step 441020 UPDECI: Nonbond update at step 441040 UPDECI: Nonbond update at step 441060 UPDECI: Nonbond update at step 441080 DYNA> 441100 882.20000 -3791.96191 2032.65045 -5824.61236 297.91066 DYNA PROP> 20.58198 -3772.70410 2088.91321 19.25781 2140.90878 DYNA INTERN> 649.31209 938.72856 0.00000 372.19210 316.63631 DYNA EXTERN> -1843.04325 -3725.09355 0.00000 -2533.34461 0.00000 DYNA PRESS> 0.00000 -1427.27252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441100 UPDECI: Nonbond update at step 441120 UPDECI: Nonbond update at step 441140 UPDECI: Nonbond update at step 441160 UPDECI: Nonbond update at step 441180 DYNA> 441200 882.40000 -3792.87686 2046.82937 -5839.70623 299.98876 DYNA PROP> 20.60862 -3773.15677 2102.64392 19.72009 3108.08260 DYNA INTERN> 648.65870 906.91618 0.00000 392.81560 309.66158 DYNA EXTERN> -1851.51594 -3712.61330 0.00000 -2533.62904 0.00000 DYNA PRESS> 0.00000 -2072.05507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 441200 882.40000 -3792.87686 2046.82937 -5839.70623 299.98876 DYNA PROP> 20.60862 -3780.05572 2102.64392 12.82115 3108.08260 DYNA INTERN> 648.65870 906.91618 0.00000 392.81560 309.66158 DYNA EXTERN> -1851.51594 -3712.61330 0.00000 -2533.62904 0.00000 DYNA PRESS> 0.00000 -2072.05507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441200 UPDECI: Nonbond update at step 441220 UPDECI: Nonbond update at step 441240 UPDECI: Nonbond update at step 441260 UPDECI: Nonbond update at step 441280 DYNA> 441300 882.60000 -3790.91220 2060.98232 -5851.89452 302.06305 DYNA PROP> 20.78809 -3772.41538 2117.53277 18.49682 1973.37626 DYNA INTERN> 646.10302 966.26832 0.00000 379.21568 291.62971 DYNA EXTERN> -1867.94080 -3740.33172 0.00000 -2526.83873 0.00000 DYNA PRESS> 0.00000 -1315.58417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441300 UPDECI: Nonbond update at step 441320 UPDECI: Nonbond update at step 441340 UPDECI: Nonbond update at step 441360 UPDECI: Nonbond update at step 441380 DYNA> 441400 882.80000 -3791.10332 2035.05459 -5826.15791 298.26301 DYNA PROP> 20.84375 -3772.70227 2092.13910 18.40105 1536.87473 DYNA INTERN> 659.91389 945.88117 0.00000 361.20226 293.25351 DYNA EXTERN> -1859.83532 -3693.28964 0.00000 -2533.28377 0.00000 DYNA PRESS> 0.00000 -1024.58315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 441400 882.80000 -3791.10332 2035.05459 -5826.15791 298.26301 DYNA PROP> 20.84375 -3763.46869 2092.13910 27.63464 1536.87473 DYNA INTERN> 659.91389 945.88117 0.00000 361.20226 293.25351 DYNA EXTERN> -1859.83532 -3693.28964 0.00000 -2533.28377 0.00000 DYNA PRESS> 0.00000 -1024.58315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441400 UPDECI: Nonbond update at step 441420 UPDECI: Nonbond update at step 441440 UPDECI: Nonbond update at step 441460 UPDECI: Nonbond update at step 441480 DYNA> 441500 883.00000 -3792.23487 2066.72408 -5858.95895 302.90458 DYNA PROP> 20.80438 -3772.35296 2122.41137 19.88191 3367.88465 DYNA INTERN> 659.46046 900.66135 0.00000 366.50975 282.30517 DYNA EXTERN> -1875.72979 -3651.50891 0.00000 -2540.65699 0.00000 DYNA PRESS> 0.00000 -2245.25643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441500 UPDECI: Nonbond update at step 441520 UPDECI: Nonbond update at step 441540 UPDECI: Nonbond update at step 441560 UPDECI: Nonbond update at step 441580 DYNA> 441600 883.20000 -3792.07960 2020.61377 -5812.69337 296.14653 DYNA PROP> 20.78172 -3772.64549 2076.46411 19.43411 1824.69720 DYNA INTERN> 654.98883 917.51804 0.00000 368.38248 295.94906 DYNA EXTERN> -1810.46056 -3698.55758 0.00000 -2540.51365 0.00000 DYNA PRESS> 0.00000 -1216.46480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 441600 883.20000 -3792.07960 2020.61377 -5812.69337 296.14653 DYNA PROP> 20.78172 -3768.40817 2076.46411 23.67143 1824.69720 DYNA INTERN> 654.98883 917.51804 0.00000 368.38248 295.94906 DYNA EXTERN> -1810.46056 -3698.55758 0.00000 -2540.51365 0.00000 DYNA PRESS> 0.00000 -1216.46480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441600 UPDECI: Nonbond update at step 441620 UPDECI: Nonbond update at step 441640 UPDECI: Nonbond update at step 441660 UPDECI: Nonbond update at step 441680 DYNA> 441700 883.40000 -3791.79554 2009.21001 -5801.00555 294.47516 DYNA PROP> 20.78232 -3772.62147 2065.56457 19.17406 2039.40090 DYNA INTERN> 648.91413 967.27315 0.00000 377.97858 301.92526 DYNA EXTERN> -1843.94959 -3726.48835 0.00000 -2526.65873 0.00000 DYNA PRESS> 0.00000 -1359.60060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441700 UPDECI: Nonbond update at step 441720 UPDECI: Nonbond update at step 441740 UPDECI: Nonbond update at step 441760 UPDECI: Nonbond update at step 441780 DYNA> 441800 883.60000 -3790.07171 2019.28509 -5809.35680 295.95179 DYNA PROP> 21.17653 -3771.90074 2076.24005 18.17097 1790.92087 DYNA INTERN> 697.07902 936.65296 0.00000 354.85654 287.23329 DYNA EXTERN> -1848.21649 -3693.89342 0.00000 -2543.06870 0.00000 DYNA PRESS> 0.00000 -1193.94725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 441800 883.60000 -3790.07171 2019.28509 -5809.35680 295.95179 DYNA PROP> 21.17653 -3770.40599 2076.24005 19.66572 1790.92087 DYNA INTERN> 697.07902 936.65296 0.00000 354.85654 287.23329 DYNA EXTERN> -1848.21649 -3693.89342 0.00000 -2543.06870 0.00000 DYNA PRESS> 0.00000 -1193.94725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441800 UPDECI: Nonbond update at step 441820 UPDECI: Nonbond update at step 441840 UPDECI: Nonbond update at step 441860 UPDECI: Nonbond update at step 441880 DYNA> 441900 883.80000 -3790.43520 2028.41363 -5818.84883 297.28970 DYNA PROP> 20.93649 -3772.26151 2085.35408 18.17369 1561.09111 DYNA INTERN> 654.10211 945.53435 0.00000 352.43164 302.39277 DYNA EXTERN> -1840.35481 -3705.60321 0.00000 -2527.35168 0.00000 DYNA PRESS> 0.00000 -1040.72741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 441900 UPDECI: Nonbond update at step 441920 UPDECI: Nonbond update at step 441940 UPDECI: Nonbond update at step 441960 UPDECI: Nonbond update at step 441980 DYNA> 442000 884.00000 -3791.33835 2052.35567 -5843.69402 300.79871 DYNA PROP> 20.54261 -3772.28160 2108.48312 19.05675 2553.36070 DYNA INTERN> 619.30776 958.84921 0.00000 377.65789 312.61372 DYNA EXTERN> -1857.24014 -3729.89442 0.00000 -2524.98804 0.00000 DYNA PRESS> 0.00000 -1702.24047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 884.00000 -3791.42134 2032.28781 -5823.70915 297.85751 AVER PROP> 20.85177 -3772.57275 2088.82760 18.84859 2070.11677 AVER INTERN> 652.35864 943.34631 0.00000 377.01103 299.18535 AVER EXTERN> -1855.37796 -3705.75196 0.00000 -2534.48055 0.00000 AVER PRESS> 0.00000 -1380.07785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 884.00000 1.03786 25.97543 26.52690 3.80703 FLUC PROP> 0.20737 0.39488 25.42151 1.04279 803.11793 FLUC INTERN> 18.65197 19.42052 0.00000 15.47476 12.29777 FLUC EXTERN> 18.70023 24.19801 0.00000 6.83505 0.00000 FLUC PRESS> 0.00000 535.41196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.13311921E-04 8.13311921E-04 E AT STEP 0 : -3772.9798 -3772.9798 CORR. COEFFICIENT : 0.59456720 0.59456720 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 442000 884.00000 -3791.33835 2052.35567 -5843.69402 300.79871 DYNA PROP> 20.54261 -3770.82620 2108.48312 20.51215 2553.36070 DYNA INTERN> 619.30776 958.84921 0.00000 377.65789 312.61372 DYNA EXTERN> -1857.24014 -3729.89442 0.00000 -2524.98804 0.00000 DYNA PRESS> 0.00000 -1702.24047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442000 UPDECI: Nonbond update at step 442020 UPDECI: Nonbond update at step 442040 UPDECI: Nonbond update at step 442060 UPDECI: Nonbond update at step 442080 DYNA> 442100 884.20000 -3793.30379 2045.46445 -5838.76823 299.78871 DYNA PROP> 20.69234 -3773.34171 2100.96030 19.96208 2044.17495 DYNA INTERN> 640.72173 933.95658 0.00000 378.73636 301.22462 DYNA EXTERN> -1832.09806 -3715.36106 0.00000 -2545.94841 0.00000 DYNA PRESS> 0.00000 -1362.78330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442100 UPDECI: Nonbond update at step 442120 UPDECI: Nonbond update at step 442140 UPDECI: Nonbond update at step 442160 UPDECI: Nonbond update at step 442180 DYNA> 442200 884.40000 -3793.73234 2025.40033 -5819.13267 296.84806 DYNA PROP> 20.90094 -3774.29068 2081.48161 19.44167 773.53680 DYNA INTERN> 640.78069 960.00311 0.00000 373.14620 311.72144 DYNA EXTERN> -1826.29191 -3733.11251 0.00000 -2545.37970 0.00000 DYNA PRESS> 0.00000 -515.69120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 442200 884.40000 -3793.73234 2025.40033 -5819.13267 296.84806 DYNA PROP> 20.90094 -3778.39070 2081.48161 15.34164 773.53680 DYNA INTERN> 640.78069 960.00311 0.00000 373.14620 311.72144 DYNA EXTERN> -1826.29191 -3733.11251 0.00000 -2545.37970 0.00000 DYNA PRESS> 0.00000 -515.69120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442200 UPDECI: Nonbond update at step 442220 UPDECI: Nonbond update at step 442240 UPDECI: Nonbond update at step 442260 UPDECI: Nonbond update at step 442280 DYNA> 442300 884.60000 -3791.53178 2041.78895 -5833.32073 299.25002 DYNA PROP> 21.20256 -3774.40590 2100.06729 17.12589 2018.61064 DYNA INTERN> 682.36061 942.83674 0.00000 376.83475 273.93820 DYNA EXTERN> -1847.87183 -3701.33674 0.00000 -2560.08246 0.00000 DYNA PRESS> 0.00000 -1345.74043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442300 UPDECI: Nonbond update at step 442320 UPDECI: Nonbond update at step 442340 UPDECI: Nonbond update at step 442360 UPDECI: Nonbond update at step 442380 DYNA> 442400 884.80000 -3793.98341 2097.95104 -5891.93445 307.48128 DYNA PROP> 20.53319 -3772.98876 2153.06067 20.99466 1675.64320 DYNA INTERN> 614.74044 945.67702 0.00000 363.27777 277.74112 DYNA EXTERN> -1855.82622 -3685.37919 0.00000 -2552.16540 0.00000 DYNA PRESS> 0.00000 -1117.09547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 442400 884.80000 -3793.98341 2097.95104 -5891.93445 307.48128 DYNA PROP> 20.53319 -3770.91960 2153.06067 23.06382 1675.64320 DYNA INTERN> 614.74044 945.67702 0.00000 363.27777 277.74112 DYNA EXTERN> -1855.82622 -3685.37919 0.00000 -2552.16540 0.00000 DYNA PRESS> 0.00000 -1117.09547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442400 UPDECI: Nonbond update at step 442420 UPDECI: Nonbond update at step 442440 UPDECI: Nonbond update at step 442460 UPDECI: Nonbond update at step 442480 DYNA> 442500 885.00000 -3791.19981 2009.05133 -5800.25114 294.45191 DYNA PROP> 21.03611 -3772.91599 2066.52231 18.28382 2496.07246 DYNA INTERN> 659.00542 932.82615 0.00000 374.12677 330.94368 DYNA EXTERN> -1848.89552 -3705.29256 0.00000 -2542.96506 0.00000 DYNA PRESS> 0.00000 -1664.04830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442500 UPDECI: Nonbond update at step 442520 UPDECI: Nonbond update at step 442540 UPDECI: Nonbond update at step 442560 UPDECI: Nonbond update at step 442580 DYNA> 442600 885.20000 -3791.73841 2027.62443 -5819.36284 297.17403 DYNA PROP> 21.07850 -3772.65498 2085.00144 19.08343 1641.20711 DYNA INTERN> 684.64740 957.79307 0.00000 364.60180 307.19247 DYNA EXTERN> -1873.09735 -3722.79392 0.00000 -2537.70631 0.00000 DYNA PRESS> 0.00000 -1094.13807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 442600 885.20000 -3791.73841 2027.62443 -5819.36284 297.17403 DYNA PROP> 21.07850 -3771.19637 2085.00144 20.54204 1641.20711 DYNA INTERN> 684.64740 957.79307 0.00000 364.60180 307.19247 DYNA EXTERN> -1873.09735 -3722.79392 0.00000 -2537.70631 0.00000 DYNA PRESS> 0.00000 -1094.13807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442600 UPDECI: Nonbond update at step 442620 UPDECI: Nonbond update at step 442640 UPDECI: Nonbond update at step 442660 UPDECI: Nonbond update at step 442680 DYNA> 442700 885.40000 -3790.68244 2025.05032 -5815.73276 296.79676 DYNA PROP> 21.30796 -3773.03528 2083.04955 17.64716 2105.80195 DYNA INTERN> 673.78540 924.96949 0.00000 368.83288 316.54922 DYNA EXTERN> -1819.89037 -3740.02432 0.00000 -2539.95505 0.00000 DYNA PRESS> 0.00000 -1403.86796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442700 UPDECI: Nonbond update at step 442720 UPDECI: Nonbond update at step 442740 UPDECI: Nonbond update at step 442760 UPDECI: Nonbond update at step 442780 DYNA> 442800 885.60000 -3792.85432 2051.40399 -5844.25831 300.65922 DYNA PROP> 20.82576 -3772.51302 2107.67476 20.34130 3125.87502 DYNA INTERN> 662.26516 941.20220 0.00000 361.70964 290.35813 DYNA EXTERN> -1876.76363 -3678.83006 0.00000 -2544.19975 0.00000 DYNA PRESS> 0.00000 -2083.91668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 442800 885.60000 -3792.85432 2051.40399 -5844.25831 300.65922 DYNA PROP> 20.82576 -3777.46230 2107.67476 15.39202 3125.87502 DYNA INTERN> 662.26516 941.20220 0.00000 361.70964 290.35813 DYNA EXTERN> -1876.76363 -3678.83006 0.00000 -2544.19975 0.00000 DYNA PRESS> 0.00000 -2083.91668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442800 UPDECI: Nonbond update at step 442820 UPDECI: Nonbond update at step 442840 UPDECI: Nonbond update at step 442860 UPDECI: Nonbond update at step 442880 DYNA> 442900 885.80000 -3789.95550 2027.45674 -5817.41223 297.14945 DYNA PROP> 21.08009 -3772.32073 2085.25501 17.63477 1780.54204 DYNA INTERN> 672.13858 925.83884 0.00000 369.74129 313.99137 DYNA EXTERN> -1855.91672 -3708.71206 0.00000 -2534.49353 0.00000 DYNA PRESS> 0.00000 -1187.02803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 442900 UPDECI: Nonbond update at step 442920 UPDECI: Nonbond update at step 442940 UPDECI: Nonbond update at step 442960 UPDECI: Nonbond update at step 442980 DYNA> 443000 886.00000 -3787.55711 2025.28056 -5812.83767 296.83051 DYNA PROP> 21.31426 -3770.30089 2083.28717 17.25622 3249.91899 DYNA INTERN> 682.05516 967.50511 0.00000 380.68689 308.40641 DYNA EXTERN> -1878.19614 -3748.46523 0.00000 -2524.82987 0.00000 DYNA PRESS> 0.00000 -2166.61266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 886.00000 -3791.81548 2032.72993 -5824.54541 297.92230 AVER PROP> 20.92563 -3772.88304 2089.52773 18.93244 2133.88765 AVER INTERN> 655.25546 939.90840 0.00000 375.25189 306.35585 AVER EXTERN> -1847.07160 -3711.80608 0.00000 -2542.43932 0.00000 AVER PRESS> 0.00000 -1422.59177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 886.00000 1.37556 25.29779 25.81044 3.70771 FLUC PROP> 0.22082 0.90892 24.71319 1.17042 727.55310 FLUC INTERN> 18.12255 22.11567 0.00000 11.10921 12.12145 FLUC EXTERN> 18.22097 16.01628 0.00000 9.40769 0.00000 FLUC PRESS> 0.00000 485.03540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21671386E-03 2.21671386E-03 E AT STEP 0 : -3773.9925 -3773.9925 CORR. COEFFICIENT : 0.70403444 0.70403444 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 443000 886.00000 -3787.55711 2025.28056 -5812.83767 296.83051 DYNA PROP> 21.31426 -3761.22267 2083.28717 26.33444 3249.91899 DYNA INTERN> 682.05516 967.50511 0.00000 380.68689 308.40641 DYNA EXTERN> -1878.19614 -3748.46523 0.00000 -2524.82987 0.00000 DYNA PRESS> 0.00000 -2166.61266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443000 UPDECI: Nonbond update at step 443020 UPDECI: Nonbond update at step 443040 UPDECI: Nonbond update at step 443060 UPDECI: Nonbond update at step 443080 DYNA> 443100 886.20000 -3788.05799 2026.30155 -5814.35954 296.98014 DYNA PROP> 21.17671 -3769.17350 2083.67421 18.88449 2070.88352 DYNA INTERN> 674.79051 943.91878 0.00000 379.65338 307.44071 DYNA EXTERN> -1879.09889 -3713.65752 0.00000 -2527.40650 0.00000 DYNA PRESS> 0.00000 -1380.58902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443100 UPDECI: Nonbond update at step 443120 UPDECI: Nonbond update at step 443140 UPDECI: Nonbond update at step 443160 UPDECI: Nonbond update at step 443180 DYNA> 443200 886.40000 -3789.09564 2065.13859 -5854.23423 302.67220 DYNA PROP> 20.94811 -3769.04177 2121.34213 20.05387 1094.00338 DYNA INTERN> 639.65582 929.83615 0.00000 388.24921 298.74964 DYNA EXTERN> -1900.99247 -3697.70622 0.00000 -2512.02637 0.00000 DYNA PRESS> 0.00000 -729.33559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 443200 886.40000 -3789.09564 2065.13859 -5854.23423 302.67220 DYNA PROP> 20.94811 -3769.91101 2121.34213 19.18463 1094.00338 DYNA INTERN> 639.65582 929.83615 0.00000 388.24921 298.74964 DYNA EXTERN> -1900.99247 -3697.70622 0.00000 -2512.02637 0.00000 DYNA PRESS> 0.00000 -729.33559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443200 UPDECI: Nonbond update at step 443220 UPDECI: Nonbond update at step 443240 UPDECI: Nonbond update at step 443260 UPDECI: Nonbond update at step 443280 DYNA> 443300 886.60000 -3788.48027 2024.87227 -5813.35254 296.77066 DYNA PROP> 21.06739 -3769.77891 2082.70045 18.70135 2822.63407 DYNA INTERN> 666.60927 941.81060 0.00000 379.98680 304.25588 DYNA EXTERN> -1870.51571 -3711.04343 0.00000 -2524.45594 0.00000 DYNA PRESS> 0.00000 -1881.75605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443300 UPDECI: Nonbond update at step 443320 UPDECI: Nonbond update at step 443340 UPDECI: Nonbond update at step 443360 UPDECI: Nonbond update at step 443380 DYNA> 443400 886.80000 -3788.62114 2042.31780 -5830.93894 299.32753 DYNA PROP> 21.00245 -3769.73056 2100.19917 18.89058 1502.54690 DYNA INTERN> 641.26618 966.78700 0.00000 397.66336 295.09480 DYNA EXTERN> -1891.98276 -3721.96052 0.00000 -2517.80701 0.00000 DYNA PRESS> 0.00000 -1001.69793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 443400 886.80000 -3788.62114 2042.31780 -5830.93894 299.32753 DYNA PROP> 21.00245 -3774.34427 2100.19917 14.27687 1502.54690 DYNA INTERN> 641.26618 966.78700 0.00000 397.66336 295.09480 DYNA EXTERN> -1891.98276 -3721.96052 0.00000 -2517.80701 0.00000 DYNA PRESS> 0.00000 -1001.69793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443400 UPDECI: Nonbond update at step 443420 UPDECI: Nonbond update at step 443440 UPDECI: Nonbond update at step 443460 UPDECI: Nonbond update at step 443480 DYNA> 443500 887.00000 -3785.80784 2010.84735 -5796.65519 294.71514 DYNA PROP> 21.59879 -3769.26070 2071.18586 16.54714 1549.93692 DYNA INTERN> 691.26467 945.91667 0.00000 382.60444 294.40011 DYNA EXTERN> -1854.61748 -3745.41635 0.00000 -2510.80725 0.00000 DYNA PRESS> 0.00000 -1033.29128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443500 UPDECI: Nonbond update at step 443520 UPDECI: Nonbond update at step 443540 UPDECI: Nonbond update at step 443560 UPDECI: Nonbond update at step 443580 DYNA> 443600 887.20000 -3788.40195 1992.91198 -5781.31393 292.08648 DYNA PROP> 21.16833 -3769.07303 2050.90032 19.32892 1577.16414 DYNA INTERN> 652.78735 987.86559 0.00000 374.60543 303.36925 DYNA EXTERN> -1863.17108 -3720.36609 0.00000 -2516.40439 0.00000 DYNA PRESS> 0.00000 -1051.44276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 443600 887.20000 -3788.40195 1992.91198 -5781.31393 292.08648 DYNA PROP> 21.16833 -3763.05000 2050.90032 25.35195 1577.16414 DYNA INTERN> 652.78735 987.86559 0.00000 374.60543 303.36925 DYNA EXTERN> -1863.17108 -3720.36609 0.00000 -2516.40439 0.00000 DYNA PRESS> 0.00000 -1051.44276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443600 UPDECI: Nonbond update at step 443620 UPDECI: Nonbond update at step 443640 UPDECI: Nonbond update at step 443660 UPDECI: Nonbond update at step 443680 DYNA> 443700 887.40000 -3789.62005 2045.75202 -5835.37206 299.83086 DYNA PROP> 20.96773 -3769.71824 2103.02323 19.90180 2391.21267 DYNA INTERN> 661.27893 934.02804 0.00000 395.01751 310.37866 DYNA EXTERN> -1864.15424 -3749.09475 0.00000 -2522.82622 0.00000 DYNA PRESS> 0.00000 -1594.14178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443700 UPDECI: Nonbond update at step 443720 UPDECI: Nonbond update at step 443740 UPDECI: Nonbond update at step 443760 UPDECI: Nonbond update at step 443780 DYNA> 443800 887.60000 -3791.39138 2055.92919 -5847.32057 301.32245 DYNA PROP> 20.77296 -3769.70561 2111.97018 21.68577 1693.86275 DYNA INTERN> 645.90902 931.02384 0.00000 388.16809 300.17320 DYNA EXTERN> -1835.38145 -3751.94780 0.00000 -2525.26548 0.00000 DYNA PRESS> 0.00000 -1129.24183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 443800 887.60000 -3791.39138 2055.92919 -5847.32057 301.32245 DYNA PROP> 20.77296 -3772.37824 2111.97018 19.01314 1693.86275 DYNA INTERN> 645.90902 931.02384 0.00000 388.16809 300.17320 DYNA EXTERN> -1835.38145 -3751.94780 0.00000 -2525.26548 0.00000 DYNA PRESS> 0.00000 -1129.24183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443800 UPDECI: Nonbond update at step 443820 UPDECI: Nonbond update at step 443840 UPDECI: Nonbond update at step 443860 UPDECI: Nonbond update at step 443880 DYNA> 443900 887.80000 -3790.99642 2089.20925 -5880.20567 306.20006 DYNA PROP> 20.83067 -3769.73518 2145.38960 21.26124 3587.71061 DYNA INTERN> 640.51969 919.83539 0.00000 381.29754 282.94418 DYNA EXTERN> -1867.03274 -3701.54044 0.00000 -2536.22929 0.00000 DYNA PRESS> 0.00000 -2391.80707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 443900 UPDECI: Nonbond update at step 443920 UPDECI: Nonbond update at step 443940 UPDECI: Nonbond update at step 443960 UPDECI: Nonbond update at step 443980 DYNA> 444000 888.00000 -3792.58497 2066.75846 -5859.34343 302.90962 DYNA PROP> 20.56886 -3769.54632 2121.36751 23.03865 2701.90525 DYNA INTERN> 650.56633 928.90020 0.00000 378.07512 298.80302 DYNA EXTERN> -1856.53780 -3733.43000 0.00000 -2525.72031 0.00000 DYNA PRESS> 0.00000 -1801.27017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 888.00000 -3788.74018 2038.21945 -5826.95963 298.72686 AVER PROP> 21.10479 -3769.52496 2095.86502 19.21522 2090.06378 AVER INTERN> 657.21070 941.58712 0.00000 386.13372 301.75698 AVER EXTERN> -1870.52224 -3721.45890 0.00000 -2521.66701 0.00000 AVER PRESS> 0.00000 -1393.37585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 888.00000 1.24463 25.24309 26.01231 3.69969 FLUC PROP> 0.25444 0.34268 24.55293 1.30325 713.13978 FLUC INTERN> 18.41651 20.88947 0.00000 12.46054 12.10232 FLUC EXTERN> 19.01805 17.64559 0.00000 7.60069 0.00000 FLUC PRESS> 0.00000 475.42652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.81441454E-04 -3.81441454E-04 E AT STEP 0 : -3769.3340 -3769.3340 CORR. COEFFICIENT : -0.32132721 -0.32132721 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 444000 888.00000 -3792.58497 2066.75846 -5859.34343 302.90962 DYNA PROP> 20.56886 -3775.70211 2121.36751 16.88286 2701.90525 DYNA INTERN> 650.56633 928.90020 0.00000 378.07512 298.80302 DYNA EXTERN> -1856.53780 -3733.43000 0.00000 -2525.72031 0.00000 DYNA PRESS> 0.00000 -1801.27017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444000 UPDECI: Nonbond update at step 444020 UPDECI: Nonbond update at step 444040 UPDECI: Nonbond update at step 444060 UPDECI: Nonbond update at step 444080 DYNA> 444100 888.20000 -3788.24167 2026.27645 -5814.51812 296.97647 DYNA PROP> 21.24536 -3768.79981 2084.85015 19.44185 395.55608 DYNA INTERN> 647.92952 960.79242 0.00000 400.10641 286.12191 DYNA EXTERN> -1832.82066 -3758.59818 0.00000 -2518.04954 0.00000 DYNA PRESS> 0.00000 -263.70406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444100 UPDECI: Nonbond update at step 444120 UPDECI: Nonbond update at step 444140 UPDECI: Nonbond update at step 444160 UPDECI: Nonbond update at step 444180 DYNA> 444200 888.40000 -3787.09496 2021.81054 -5808.90550 296.32193 DYNA PROP> 21.43275 -3769.07060 2081.06451 18.02436 1776.69815 DYNA INTERN> 669.10753 974.89684 0.00000 373.86132 283.40789 DYNA EXTERN> -1871.52652 -3712.08832 0.00000 -2526.56424 0.00000 DYNA PRESS> 0.00000 -1184.46543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 444200 888.40000 -3787.09496 2021.81054 -5808.90550 296.32193 DYNA PROP> 21.43275 -3766.52730 2081.06451 20.56766 1776.69815 DYNA INTERN> 669.10753 974.89684 0.00000 373.86132 283.40789 DYNA EXTERN> -1871.52652 -3712.08832 0.00000 -2526.56424 0.00000 DYNA PRESS> 0.00000 -1184.46543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444200 UPDECI: Nonbond update at step 444220 UPDECI: Nonbond update at step 444240 UPDECI: Nonbond update at step 444260 UPDECI: Nonbond update at step 444280 DYNA> 444300 888.60000 -3789.66411 2027.79334 -5817.45745 297.19879 DYNA PROP> 21.20303 -3768.85554 2084.76121 20.80856 2004.40112 DYNA INTERN> 674.02121 928.74756 0.00000 409.37184 300.84913 DYNA EXTERN> -1852.76558 -3749.46393 0.00000 -2528.21768 0.00000 DYNA PRESS> 0.00000 -1336.26741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444300 UPDECI: Nonbond update at step 444320 UPDECI: Nonbond update at step 444340 UPDECI: Nonbond update at step 444360 UPDECI: Nonbond update at step 444380 DYNA> 444400 888.80000 -3790.06640 2051.11032 -5841.17672 300.61618 DYNA PROP> 21.13208 -3768.91706 2108.34649 21.14934 3068.20246 DYNA INTERN> 681.04465 919.65214 0.00000 390.08039 288.27562 DYNA EXTERN> -1890.28456 -3708.21311 0.00000 -2521.73185 0.00000 DYNA PRESS> 0.00000 -2045.46831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 444400 888.80000 -3790.06640 2051.11032 -5841.17672 300.61618 DYNA PROP> 21.13208 -3768.55257 2108.34649 21.51383 3068.20246 DYNA INTERN> 681.04465 919.65214 0.00000 390.08039 288.27562 DYNA EXTERN> -1890.28456 -3708.21311 0.00000 -2521.73185 0.00000 DYNA PRESS> 0.00000 -2045.46831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444400 UPDECI: Nonbond update at step 444420 UPDECI: Nonbond update at step 444440 UPDECI: Nonbond update at step 444460 UPDECI: Nonbond update at step 444480 DYNA> 444500 889.00000 -3787.33452 1994.80566 -5782.14018 292.36402 DYNA PROP> 21.36725 -3768.96036 2054.32013 18.37416 2277.33309 DYNA INTERN> 667.91314 989.98139 0.00000 385.80649 312.77867 DYNA EXTERN> -1869.28356 -3745.83413 0.00000 -2523.50217 0.00000 DYNA PRESS> 0.00000 -1518.22206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444500 UPDECI: Nonbond update at step 444520 UPDECI: Nonbond update at step 444540 UPDECI: Nonbond update at step 444560 UPDECI: Nonbond update at step 444580 DYNA> 444600 889.20000 -3789.40250 2037.67614 -5827.07864 298.64723 DYNA PROP> 21.27381 -3770.19989 2096.20996 19.20261 3307.71853 DYNA INTERN> 661.23537 930.28734 0.00000 378.56533 319.56871 DYNA EXTERN> -1884.34288 -3675.56026 0.00000 -2556.83225 0.00000 DYNA PRESS> 0.00000 -2205.14568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 444600 889.20000 -3789.40250 2037.67614 -5827.07864 298.64723 DYNA PROP> 21.27381 -3769.20978 2096.20996 20.19272 3307.71853 DYNA INTERN> 661.23537 930.28734 0.00000 378.56533 319.56871 DYNA EXTERN> -1884.34288 -3675.56026 0.00000 -2556.83225 0.00000 DYNA PRESS> 0.00000 -2205.14568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444600 UPDECI: Nonbond update at step 444620 UPDECI: Nonbond update at step 444640 UPDECI: Nonbond update at step 444660 UPDECI: Nonbond update at step 444680 DYNA> 444700 889.40000 -3790.06404 2013.87180 -5803.93584 295.15841 DYNA PROP> 21.16601 -3769.83709 2072.14196 20.22694 526.59820 DYNA INTERN> 662.69215 962.46426 0.00000 370.67861 299.41288 DYNA EXTERN> -1829.52978 -3743.52014 0.00000 -2526.13382 0.00000 DYNA PRESS> 0.00000 -351.06547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444700 UPDECI: Nonbond update at step 444720 UPDECI: Nonbond update at step 444740 UPDECI: Nonbond update at step 444760 UPDECI: Nonbond update at step 444780 DYNA> 444800 889.60000 -3788.41338 2027.46482 -5815.87820 297.15064 DYNA PROP> 21.44416 -3769.30636 2087.03727 19.10702 1811.60416 DYNA INTERN> 678.84853 959.85221 0.00000 375.13137 287.97594 DYNA EXTERN> -1865.62026 -3734.64465 0.00000 -2517.42133 0.00000 DYNA PRESS> 0.00000 -1207.73611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 444800 889.60000 -3788.41338 2027.46482 -5815.87820 297.15064 DYNA PROP> 21.44416 -3763.44432 2087.03727 24.96906 1811.60416 DYNA INTERN> 678.84853 959.85221 0.00000 375.13137 287.97594 DYNA EXTERN> -1865.62026 -3734.64465 0.00000 -2517.42133 0.00000 DYNA PRESS> 0.00000 -1207.73611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444800 UPDECI: Nonbond update at step 444820 UPDECI: Nonbond update at step 444840 UPDECI: Nonbond update at step 444860 UPDECI: Nonbond update at step 444880 DYNA> 444900 889.80000 -3788.95383 2088.17969 -5877.13352 306.04917 DYNA PROP> 20.77959 -3768.37365 2145.63939 20.58017 1876.81636 DYNA INTERN> 616.71469 954.21117 0.00000 390.99074 284.36304 DYNA EXTERN> -1867.30470 -3746.20004 0.00000 -2509.90841 0.00000 DYNA PRESS> 0.00000 -1251.21091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 444900 UPDECI: Nonbond update at step 444920 UPDECI: Nonbond update at step 444940 UPDECI: Nonbond update at step 444960 UPDECI: Nonbond update at step 444980 DYNA> 445000 890.00000 -3785.28244 1987.68633 -5772.96877 291.32059 DYNA PROP> 21.29368 -3768.16356 2047.83575 17.11889 2431.50687 DYNA INTERN> 654.56234 982.19052 0.00000 396.99656 308.85379 DYNA EXTERN> -1861.94274 -3731.24532 0.00000 -2522.38392 0.00000 DYNA PRESS> 0.00000 -1621.00458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 890.00000 -3788.65489 2037.94223 -5826.59713 298.68623 AVER PROP> 21.26620 -3769.14103 2096.49502 19.51386 2083.67303 AVER INTERN> 664.26503 941.89681 0.00000 384.91931 302.85409 AVER EXTERN> -1860.51020 -3734.88375 0.00000 -2525.13841 0.00000 AVER PRESS> 0.00000 -1389.11535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 890.00000 1.25018 25.83272 26.44384 3.78611 FLUC PROP> 0.23077 0.52855 25.15324 1.22472 733.54166 FLUC INTERN> 18.44902 22.64336 0.00000 12.64011 12.44473 FLUC EXTERN> 17.08068 19.54265 0.00000 9.64588 0.00000 FLUC PRESS> 0.00000 489.02777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.92677579E-05 -1.92677579E-05 E AT STEP 0 : -3769.1314 -3769.1314 CORR. COEFFICIENT : -1.05232980E-02 -1.05232980E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 445000 890.00000 -3785.28244 1987.68633 -5772.96877 291.32059 DYNA PROP> 21.29368 -3764.90822 2047.83575 20.37422 2431.50687 DYNA INTERN> 654.56234 982.19052 0.00000 396.99656 308.85379 DYNA EXTERN> -1861.94274 -3731.24532 0.00000 -2522.38392 0.00000 DYNA PRESS> 0.00000 -1621.00458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445000 UPDECI: Nonbond update at step 445020 UPDECI: Nonbond update at step 445040 UPDECI: Nonbond update at step 445060 UPDECI: Nonbond update at step 445080 DYNA> 445100 890.20000 -3786.80809 2037.97839 -5824.78647 298.69153 DYNA PROP> 21.43745 -3767.35473 2097.14984 19.45335 2170.31533 DYNA INTERN> 671.53095 926.30498 0.00000 405.62684 289.96668 DYNA EXTERN> -1850.26638 -3772.29931 0.00000 -2495.65024 0.00000 DYNA PRESS> 0.00000 -1446.87689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445100 UPDECI: Nonbond update at step 445120 UPDECI: Nonbond update at step 445140 UPDECI: Nonbond update at step 445160 UPDECI: Nonbond update at step 445180 DYNA> 445200 890.40000 -3789.71071 2079.32218 -5869.03289 304.75099 DYNA PROP> 20.83109 -3768.41724 2135.59895 21.29347 1500.50567 DYNA INTERN> 628.87760 958.14716 0.00000 355.03341 320.12317 DYNA EXTERN> -1880.51251 -3748.40613 0.00000 -2502.29560 0.00000 DYNA PRESS> 0.00000 -1000.33712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 445200 890.40000 -3789.71071 2079.32218 -5869.03289 304.75099 DYNA PROP> 20.83109 -3771.37581 2135.59895 18.33490 1500.50567 DYNA INTERN> 628.87760 958.14716 0.00000 355.03341 320.12317 DYNA EXTERN> -1880.51251 -3748.40613 0.00000 -2502.29560 0.00000 DYNA PRESS> 0.00000 -1000.33712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445200 UPDECI: Nonbond update at step 445220 UPDECI: Nonbond update at step 445240 UPDECI: Nonbond update at step 445260 UPDECI: Nonbond update at step 445280 DYNA> 445300 890.60000 -3790.87417 2060.23138 -5851.10555 301.95299 DYNA PROP> 20.87787 -3769.12913 2116.57312 21.74504 915.05274 DYNA INTERN> 638.75589 925.52790 0.00000 380.91140 302.20812 DYNA EXTERN> -1848.47832 -3729.96904 0.00000 -2520.06149 0.00000 DYNA PRESS> 0.00000 -610.03516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445300 UPDECI: Nonbond update at step 445320 UPDECI: Nonbond update at step 445340 UPDECI: Nonbond update at step 445360 UPDECI: Nonbond update at step 445380 DYNA> 445400 890.80000 -3790.24233 2022.55029 -5812.79261 296.43035 DYNA PROP> 21.16583 -3769.57265 2080.25944 20.66968 1939.53728 DYNA INTERN> 675.38111 943.02918 0.00000 369.41207 304.28532 DYNA EXTERN> -1856.32528 -3709.61806 0.00000 -2538.95696 0.00000 DYNA PRESS> 0.00000 -1293.02486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 445400 890.80000 -3790.24233 2022.55029 -5812.79261 296.43035 DYNA PROP> 21.16583 -3771.59426 2080.25944 18.64806 1939.53728 DYNA INTERN> 675.38111 943.02918 0.00000 369.41207 304.28532 DYNA EXTERN> -1856.32528 -3709.61806 0.00000 -2538.95696 0.00000 DYNA PRESS> 0.00000 -1293.02486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445400 UPDECI: Nonbond update at step 445420 UPDECI: Nonbond update at step 445440 UPDECI: Nonbond update at step 445460 UPDECI: Nonbond update at step 445480 DYNA> 445500 891.00000 -3789.61044 2023.81006 -5813.42050 296.61498 DYNA PROP> 21.38140 -3770.20312 2082.39639 19.40731 2464.82692 DYNA INTERN> 664.30348 980.16006 0.00000 358.74370 297.63408 DYNA EXTERN> -1840.38367 -3730.75824 0.00000 -2543.11991 0.00000 DYNA PRESS> 0.00000 -1643.21794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445500 UPDECI: Nonbond update at step 445520 UPDECI: Nonbond update at step 445540 UPDECI: Nonbond update at step 445560 UPDECI: Nonbond update at step 445580 DYNA> 445600 891.20000 -3789.41127 2013.87166 -5803.28293 295.15839 DYNA PROP> 21.19741 -3769.12705 2071.75829 20.28422 2433.66259 DYNA INTERN> 683.84562 921.10832 0.00000 387.18538 312.11994 DYNA EXTERN> -1846.62279 -3725.33476 0.00000 -2535.58465 0.00000 DYNA PRESS> 0.00000 -1622.44173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 445600 891.20000 -3789.41127 2013.87166 -5803.28293 295.15839 DYNA PROP> 21.19741 -3769.23186 2071.75829 20.17941 2433.66259 DYNA INTERN> 683.84562 921.10832 0.00000 387.18538 312.11994 DYNA EXTERN> -1846.62279 -3725.33476 0.00000 -2535.58465 0.00000 DYNA PRESS> 0.00000 -1622.44173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445600 UPDECI: Nonbond update at step 445620 UPDECI: Nonbond update at step 445640 UPDECI: Nonbond update at step 445660 UPDECI: Nonbond update at step 445680 DYNA> 445700 891.40000 -3789.93199 2009.23557 -5799.16756 294.47891 DYNA PROP> 21.06080 -3769.11270 2066.56675 20.81928 1507.16714 DYNA INTERN> 663.08381 960.36027 0.00000 402.47735 300.25866 DYNA EXTERN> -1855.45997 -3748.77641 0.00000 -2521.11128 0.00000 DYNA PRESS> 0.00000 -1004.77810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445700 UPDECI: Nonbond update at step 445720 UPDECI: Nonbond update at step 445740 UPDECI: Nonbond update at step 445760 UPDECI: Nonbond update at step 445780 DYNA> 445800 891.60000 -3787.39059 2007.60506 -5794.99565 294.23994 DYNA PROP> 21.45425 -3768.76929 2067.07268 18.62130 1914.77671 DYNA INTERN> 688.32965 947.95179 0.00000 390.58138 308.97883 DYNA EXTERN> -1869.29921 -3741.30028 0.00000 -2520.23781 0.00000 DYNA PRESS> 0.00000 -1276.51781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 445800 891.60000 -3787.39059 2007.60506 -5794.99565 294.23994 DYNA PROP> 21.45425 -3770.04970 2067.07268 17.34089 1914.77671 DYNA INTERN> 688.32965 947.95179 0.00000 390.58138 308.97883 DYNA EXTERN> -1869.29921 -3741.30028 0.00000 -2520.23781 0.00000 DYNA PRESS> 0.00000 -1276.51781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445800 UPDECI: Nonbond update at step 445820 UPDECI: Nonbond update at step 445840 UPDECI: Nonbond update at step 445860 UPDECI: Nonbond update at step 445880 DYNA> 445900 891.80000 -3788.19166 2043.02408 -5831.21575 299.43104 DYNA PROP> 21.06654 -3768.23841 2101.47148 19.95325 1976.97303 DYNA INTERN> 655.16560 959.13866 0.00000 370.57720 297.04087 DYNA EXTERN> -1846.82425 -3745.27179 0.00000 -2521.04204 0.00000 DYNA PRESS> 0.00000 -1317.98202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 445900 UPDECI: Nonbond update at step 445920 UPDECI: Nonbond update at step 445940 UPDECI: Nonbond update at step 445960 UPDECI: Nonbond update at step 445980 DYNA> 446000 892.00000 -3788.15616 2031.65868 -5819.81484 297.76530 DYNA PROP> 21.27520 -3768.63589 2090.71495 19.52027 2510.74539 DYNA INTERN> 664.94743 960.92091 0.00000 388.70746 299.72019 DYNA EXTERN> -1863.31520 -3754.67825 0.00000 -2516.11738 0.00000 DYNA PRESS> 0.00000 -1673.83026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 892.00000 -3788.36776 2033.78853 -5822.15629 298.07746 AVER PROP> 21.24024 -3768.85263 2092.33367 19.51513 2064.89729 AVER INTERN> 665.34613 946.87628 0.00000 378.00084 303.04074 AVER EXTERN> -1860.38446 -3732.18090 0.00000 -2522.85492 0.00000 AVER PRESS> 0.00000 -1376.59819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 892.00000 1.26883 24.40138 24.96653 3.57633 FLUC PROP> 0.21133 0.75291 23.79473 1.13053 710.88738 FLUC INTERN> 18.22510 21.67942 0.00000 13.52230 12.63912 FLUC EXTERN> 17.82301 17.32260 0.00000 13.48676 0.00000 FLUC PRESS> 0.00000 473.92492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.99711928E-04 -4.99711928E-04 E AT STEP 0 : -3768.6025 -3768.6025 CORR. COEFFICIENT : -0.19159642 -0.19159642 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 446000 892.00000 -3788.15616 2031.65868 -5819.81484 297.76530 DYNA PROP> 21.27520 -3771.85600 2090.71495 16.30016 2510.74539 DYNA INTERN> 664.94743 960.92091 0.00000 388.70746 299.72019 DYNA EXTERN> -1863.31520 -3754.67825 0.00000 -2516.11738 0.00000 DYNA PRESS> 0.00000 -1673.83026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446000 UPDECI: Nonbond update at step 446020 UPDECI: Nonbond update at step 446040 UPDECI: Nonbond update at step 446060 UPDECI: Nonbond update at step 446080 DYNA> 446100 892.20000 -3788.52752 2091.92590 -5880.45342 306.59822 DYNA PROP> 21.12514 -3768.56985 2150.69747 19.95767 1516.90713 DYNA INTERN> 633.57851 956.75427 0.00000 378.05984 287.70793 DYNA EXTERN> -1859.96343 -3752.16639 0.00000 -2524.42416 0.00000 DYNA PRESS> 0.00000 -1011.27142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446100 UPDECI: Nonbond update at step 446120 UPDECI: Nonbond update at step 446140 UPDECI: Nonbond update at step 446160 UPDECI: Nonbond update at step 446180 DYNA> 446200 892.40000 -3789.29479 2050.52834 -5839.82313 300.53089 DYNA PROP> 21.13167 -3768.74762 2108.29844 20.54717 1402.85553 DYNA INTERN> 652.75630 953.95726 0.00000 381.15647 298.17738 DYNA EXTERN> -1867.64223 -3726.26328 0.00000 -2531.96503 0.00000 DYNA PRESS> 0.00000 -935.23702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 446200 892.40000 -3789.29479 2050.52834 -5839.82313 300.53089 DYNA PROP> 21.13167 -3769.62295 2108.29844 19.67184 1402.85553 DYNA INTERN> 652.75630 953.95726 0.00000 381.15647 298.17738 DYNA EXTERN> -1867.64223 -3726.26328 0.00000 -2531.96503 0.00000 DYNA PRESS> 0.00000 -935.23702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446200 UPDECI: Nonbond update at step 446220 UPDECI: Nonbond update at step 446240 UPDECI: Nonbond update at step 446260 UPDECI: Nonbond update at step 446280 DYNA> 446300 892.60000 -3787.92109 2030.38056 -5818.30165 297.57797 DYNA PROP> 21.29115 -3768.60011 2089.20144 19.32097 3292.74419 DYNA INTERN> 689.52104 932.78873 0.00000 388.96338 296.87519 DYNA EXTERN> -1884.35293 -3699.92613 0.00000 -2542.17093 0.00000 DYNA PRESS> 0.00000 -2195.16279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446300 UPDECI: Nonbond update at step 446320 UPDECI: Nonbond update at step 446340 UPDECI: Nonbond update at step 446360 UPDECI: Nonbond update at step 446380 DYNA> 446400 892.80000 -3786.41743 2007.36621 -5793.78364 294.20493 DYNA PROP> 21.47269 -3768.27342 2066.87807 18.14401 2947.84093 DYNA INTERN> 682.94349 933.61698 0.00000 391.75087 305.22916 DYNA EXTERN> -1838.60569 -3748.65285 0.00000 -2520.06560 0.00000 DYNA PRESS> 0.00000 -1965.22729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 446400 892.80000 -3786.41743 2007.36621 -5793.78364 294.20493 DYNA PROP> 21.47269 -3766.44261 2066.87807 19.97482 2947.84093 DYNA INTERN> 682.94349 933.61698 0.00000 391.75087 305.22916 DYNA EXTERN> -1838.60569 -3748.65285 0.00000 -2520.06560 0.00000 DYNA PRESS> 0.00000 -1965.22729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446400 UPDECI: Nonbond update at step 446420 UPDECI: Nonbond update at step 446440 UPDECI: Nonbond update at step 446460 UPDECI: Nonbond update at step 446480 DYNA> 446500 893.00000 -3788.21714 2040.48931 -5828.70645 299.05954 DYNA PROP> 21.15221 -3768.24458 2098.82291 19.97257 1238.30611 DYNA INTERN> 637.99311 945.05261 0.00000 377.69768 327.27898 DYNA EXTERN> -1867.64060 -3722.43460 0.00000 -2526.65364 0.00000 DYNA PRESS> 0.00000 -825.53741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446500 UPDECI: Nonbond update at step 446520 UPDECI: Nonbond update at step 446540 UPDECI: Nonbond update at step 446560 UPDECI: Nonbond update at step 446580 DYNA> 446600 893.20000 -3787.70372 2054.38586 -5842.08957 301.09625 DYNA PROP> 21.64042 -3768.43223 2114.45181 19.27149 3490.60718 DYNA INTERN> 700.95803 882.35553 0.00000 394.39488 292.29666 DYNA EXTERN> -1846.99139 -3733.55159 0.00000 -2531.55169 0.00000 DYNA PRESS> 0.00000 -2327.07145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 446600 893.20000 -3787.70372 2054.38586 -5842.08957 301.09625 DYNA PROP> 21.64042 -3767.63323 2114.45181 20.07049 3490.60718 DYNA INTERN> 700.95803 882.35553 0.00000 394.39488 292.29666 DYNA EXTERN> -1846.99139 -3733.55159 0.00000 -2531.55169 0.00000 DYNA PRESS> 0.00000 -2327.07145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446600 UPDECI: Nonbond update at step 446620 UPDECI: Nonbond update at step 446640 UPDECI: Nonbond update at step 446660 UPDECI: Nonbond update at step 446680 DYNA> 446700 893.40000 -3787.67679 2027.73507 -5815.41185 297.19024 DYNA PROP> 21.60104 -3768.26071 2087.54125 19.41608 2684.46420 DYNA INTERN> 706.81464 913.29772 0.00000 398.83275 301.41688 DYNA EXTERN> -1850.44397 -3736.00027 0.00000 -2549.32961 0.00000 DYNA PRESS> 0.00000 -1789.64280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446700 UPDECI: Nonbond update at step 446720 UPDECI: Nonbond update at step 446740 UPDECI: Nonbond update at step 446760 UPDECI: Nonbond update at step 446780 DYNA> 446800 893.60000 -3788.17903 2005.31470 -5793.49373 293.90425 DYNA PROP> 21.25907 -3768.07297 2063.84567 20.10606 2792.50242 DYNA INTERN> 657.01788 964.41221 0.00000 394.34044 321.59508 DYNA EXTERN> -1847.29240 -3741.61198 0.00000 -2541.95494 0.00000 DYNA PRESS> 0.00000 -1861.66828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 446800 893.60000 -3788.17903 2005.31470 -5793.49373 293.90425 DYNA PROP> 21.25907 -3768.67424 2063.84567 19.50479 2792.50242 DYNA INTERN> 657.01788 964.41221 0.00000 394.34044 321.59508 DYNA EXTERN> -1847.29240 -3741.61198 0.00000 -2541.95494 0.00000 DYNA PRESS> 0.00000 -1861.66828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446800 UPDECI: Nonbond update at step 446820 UPDECI: Nonbond update at step 446840 UPDECI: Nonbond update at step 446860 UPDECI: Nonbond update at step 446880 DYNA> 446900 893.80000 -3785.95520 2018.09567 -5804.05087 295.77747 DYNA PROP> 21.63188 -3767.51198 2078.15530 18.44321 2167.31173 DYNA INTERN> 682.95059 939.04954 0.00000 385.53055 307.05298 DYNA EXTERN> -1890.87038 -3712.47218 0.00000 -2515.29196 0.00000 DYNA PRESS> 0.00000 -1444.87449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 446900 UPDECI: Nonbond update at step 446920 UPDECI: Nonbond update at step 446940 UPDECI: Nonbond update at step 446960 UPDECI: Nonbond update at step 446980 DYNA> 447000 894.00000 -3786.61942 2046.47331 -5833.09272 299.93657 DYNA PROP> 21.25087 -3766.53771 2104.75545 20.08171 1571.70485 DYNA INTERN> 671.32710 934.87424 0.00000 374.36098 300.24475 DYNA EXTERN> -1882.06919 -3740.79317 0.00000 -2491.03743 0.00000 DYNA PRESS> 0.00000 -1047.80323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 894.00000 -3787.76223 2036.18404 -5823.94628 298.42855 AVER PROP> 21.33009 -3768.11974 2095.10839 19.64249 2130.62228 AVER INTERN> 668.14836 941.00501 0.00000 385.70079 300.47742 AVER EXTERN> -1864.67682 -3727.54918 0.00000 -2527.05185 0.00000 AVER PRESS> 0.00000 -1420.41485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 894.00000 1.25356 24.42023 25.07249 3.57909 FLUC PROP> 0.23543 0.63871 23.80713 1.18358 859.78511 FLUC INTERN> 19.18722 21.24168 0.00000 14.71813 11.77154 FLUC EXTERN> 19.59379 18.82403 0.00000 15.65699 0.00000 FLUC PRESS> 0.00000 573.19008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73102606E-03 1.73102606E-03 E AT STEP 0 : -3768.9861 -3768.9861 CORR. COEFFICIENT : 0.78235910 0.78235910 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 447000 894.00000 -3786.61942 2046.47331 -5833.09272 299.93657 DYNA PROP> 21.25087 -3766.68798 2104.75545 19.93144 1571.70485 DYNA INTERN> 671.32710 934.87424 0.00000 374.36098 300.24475 DYNA EXTERN> -1882.06919 -3740.79317 0.00000 -2491.03743 0.00000 DYNA PRESS> 0.00000 -1047.80323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447000 UPDECI: Nonbond update at step 447020 UPDECI: Nonbond update at step 447040 UPDECI: Nonbond update at step 447060 UPDECI: Nonbond update at step 447080 DYNA> 447100 894.20000 -3785.63330 2028.62052 -5814.25382 297.32002 DYNA PROP> 21.20973 -3765.78367 2086.60228 19.84963 2429.83814 DYNA INTERN> 663.03091 952.72092 0.00000 389.73992 308.03593 DYNA EXTERN> -1874.72404 -3766.94068 0.00000 -2486.11677 0.00000 DYNA PRESS> 0.00000 -1619.89209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447100 UPDECI: Nonbond update at step 447120 UPDECI: Nonbond update at step 447140 UPDECI: Nonbond update at step 447160 UPDECI: Nonbond update at step 447180 DYNA> 447200 894.40000 -3784.25781 2033.50953 -5817.76734 298.03656 DYNA PROP> 21.47489 -3765.85393 2093.34126 18.40388 3184.47118 DYNA INTERN> 685.33201 933.48286 0.00000 394.13796 298.34962 DYNA EXTERN> -1865.80106 -3745.95647 0.00000 -2517.31225 0.00000 DYNA PRESS> 0.00000 -2122.98079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 447200 894.40000 -3784.25781 2033.50953 -5817.76734 298.03656 DYNA PROP> 21.47489 -3757.43833 2093.34126 26.81948 3184.47118 DYNA INTERN> 685.33201 933.48286 0.00000 394.13796 298.34962 DYNA EXTERN> -1865.80106 -3745.95647 0.00000 -2517.31225 0.00000 DYNA PRESS> 0.00000 -2122.98079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447200 UPDECI: Nonbond update at step 447220 UPDECI: Nonbond update at step 447240 UPDECI: Nonbond update at step 447260 UPDECI: Nonbond update at step 447280 DYNA> 447300 894.60000 -3786.07511 2060.79931 -5846.87442 302.03623 DYNA PROP> 21.21271 -3766.79157 2119.33213 19.28354 2248.52692 DYNA INTERN> 659.07151 938.38109 0.00000 370.70304 285.70642 DYNA EXTERN> -1825.74971 -3751.86562 0.00000 -2523.12117 0.00000 DYNA PRESS> 0.00000 -1499.01795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447300 UPDECI: Nonbond update at step 447320 UPDECI: Nonbond update at step 447340 UPDECI: Nonbond update at step 447360 UPDECI: Nonbond update at step 447380 DYNA> 447400 894.80000 -3785.18037 2029.44586 -5814.62623 297.44098 DYNA PROP> 21.46778 -3766.68383 2088.89379 18.49655 1013.20201 DYNA INTERN> 661.49538 961.55228 0.00000 385.65093 302.76623 DYNA EXTERN> -1851.45320 -3749.52868 0.00000 -2525.10917 0.00000 DYNA PRESS> 0.00000 -675.46800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 447400 894.80000 -3785.18037 2029.44586 -5814.62623 297.44098 DYNA PROP> 21.46778 -3761.39674 2088.89379 23.78363 1013.20201 DYNA INTERN> 661.49538 961.55228 0.00000 385.65093 302.76623 DYNA EXTERN> -1851.45320 -3749.52868 0.00000 -2525.10917 0.00000 DYNA PRESS> 0.00000 -675.46800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447400 UPDECI: Nonbond update at step 447420 UPDECI: Nonbond update at step 447440 UPDECI: Nonbond update at step 447460 UPDECI: Nonbond update at step 447480 DYNA> 447500 895.00000 -3786.73479 2014.64160 -5801.37639 295.27123 DYNA PROP> 21.42763 -3767.62143 2073.90452 19.11336 3452.28771 DYNA INTERN> 688.62886 924.37010 0.00000 394.63308 306.27299 DYNA EXTERN> -1851.09500 -3716.86906 0.00000 -2547.31736 0.00000 DYNA PRESS> 0.00000 -2301.52514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447500 UPDECI: Nonbond update at step 447520 UPDECI: Nonbond update at step 447540 UPDECI: Nonbond update at step 447560 UPDECI: Nonbond update at step 447580 DYNA> 447600 895.20000 -3788.64437 2073.66639 -5862.31076 303.92206 DYNA PROP> 21.21011 -3767.93749 2131.95625 20.70688 1621.18926 DYNA INTERN> 636.25238 905.51446 0.00000 384.41591 321.08077 DYNA EXTERN> -1852.37673 -3732.25976 0.00000 -2524.93778 0.00000 DYNA PRESS> 0.00000 -1080.79284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 447600 895.20000 -3788.64437 2073.66639 -5862.31076 303.92206 DYNA PROP> 21.21011 -3771.48776 2131.95625 17.15661 1621.18926 DYNA INTERN> 636.25238 905.51446 0.00000 384.41591 321.08077 DYNA EXTERN> -1852.37673 -3732.25976 0.00000 -2524.93778 0.00000 DYNA PRESS> 0.00000 -1080.79284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447600 UPDECI: Nonbond update at step 447620 UPDECI: Nonbond update at step 447640 UPDECI: Nonbond update at step 447660 UPDECI: Nonbond update at step 447680 DYNA> 447700 895.40000 -3786.40114 2002.57152 -5788.97266 293.50221 DYNA PROP> 21.56402 -3767.47258 2061.99353 18.92856 1081.84365 DYNA INTERN> 687.12356 927.37246 0.00000 396.60291 324.84081 DYNA EXTERN> -1868.60192 -3740.46581 0.00000 -2515.84467 0.00000 DYNA PRESS> 0.00000 -721.22910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447700 UPDECI: Nonbond update at step 447720 UPDECI: Nonbond update at step 447740 UPDECI: Nonbond update at step 447760 UPDECI: Nonbond update at step 447780 DYNA> 447800 895.60000 -3786.82792 2012.81116 -5799.63909 295.00296 DYNA PROP> 21.53991 -3767.86031 2072.40332 18.96761 2342.74917 DYNA INTERN> 672.96061 939.33101 0.00000 393.43662 312.17747 DYNA EXTERN> -1852.39640 -3730.34401 0.00000 -2534.80439 0.00000 DYNA PRESS> 0.00000 -1561.83278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 447800 895.60000 -3786.82792 2012.81116 -5799.63909 295.00296 DYNA PROP> 21.53991 -3765.77959 2072.40332 21.04834 2342.74917 DYNA INTERN> 672.96061 939.33101 0.00000 393.43662 312.17747 DYNA EXTERN> -1852.39640 -3730.34401 0.00000 -2534.80439 0.00000 DYNA PRESS> 0.00000 -1561.83278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447800 UPDECI: Nonbond update at step 447820 UPDECI: Nonbond update at step 447840 UPDECI: Nonbond update at step 447860 UPDECI: Nonbond update at step 447880 DYNA> 447900 895.80000 -3789.36260 2074.36915 -5863.73175 304.02506 DYNA PROP> 20.80703 -3767.36838 2130.72570 21.99422 1993.04752 DYNA INTERN> 641.41326 913.92558 0.00000 381.41931 300.06083 DYNA EXTERN> -1838.53827 -3735.95088 0.00000 -2526.06158 0.00000 DYNA PRESS> 0.00000 -1328.69835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 447900 UPDECI: Nonbond update at step 447920 UPDECI: Nonbond update at step 447940 UPDECI: Nonbond update at step 447960 UPDECI: Nonbond update at step 447980 DYNA> 448000 896.00000 -3785.99882 2036.66669 -5822.66551 298.49929 DYNA PROP> 21.38520 -3767.30750 2096.04753 18.69132 1450.32259 DYNA INTERN> 649.38547 962.57991 0.00000 366.77810 322.26792 DYNA EXTERN> -1872.83206 -3721.49847 0.00000 -2529.34638 0.00000 DYNA PRESS> 0.00000 -966.88172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 896.00000 -3786.56907 2038.06182 -5824.63089 298.70376 AVER PROP> 21.35099 -3766.98185 2096.82856 19.58722 2112.46569 AVER INTERN> 669.77979 936.56297 0.00000 383.19232 304.37977 AVER EXTERN> -1859.17246 -3736.39815 0.00000 -2522.97513 0.00000 AVER PRESS> 0.00000 -1408.31046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 896.00000 1.33542 23.16080 23.90730 3.39451 FLUC PROP> 0.22024 0.75740 22.51508 1.17752 834.08227 FLUC INTERN> 18.02947 20.36785 0.00000 13.33670 11.75197 FLUC EXTERN> 20.57798 20.49907 0.00000 16.13775 0.00000 FLUC PRESS> 0.00000 556.05485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.02544538E-03 -2.02544538E-03 E AT STEP 0 : -3765.9681 -3765.9681 CORR. COEFFICIENT : -0.77197260 -0.77197260 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 448000 896.00000 -3785.99882 2036.66669 -5822.66551 298.49929 DYNA PROP> 21.38520 -3769.06152 2096.04753 16.93730 1450.32259 DYNA INTERN> 649.38547 962.57991 0.00000 366.77810 322.26792 DYNA EXTERN> -1872.83206 -3721.49847 0.00000 -2529.34638 0.00000 DYNA PRESS> 0.00000 -966.88172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448000 UPDECI: Nonbond update at step 448020 UPDECI: Nonbond update at step 448040 UPDECI: Nonbond update at step 448060 UPDECI: Nonbond update at step 448080 DYNA> 448100 896.20000 -3786.79819 2076.34713 -5863.14532 304.31496 DYNA PROP> 21.08359 -3766.21336 2134.22112 20.58483 1589.36384 DYNA INTERN> 669.03460 942.61577 0.00000 382.78527 296.08073 DYNA EXTERN> -1856.78723 -3787.43523 0.00000 -2509.43922 0.00000 DYNA PRESS> 0.00000 -1059.57589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448100 UPDECI: Nonbond update at step 448120 UPDECI: Nonbond update at step 448140 UPDECI: Nonbond update at step 448160 UPDECI: Nonbond update at step 448180 DYNA> 448200 896.40000 -3785.62190 2048.52015 -5834.14205 300.23656 DYNA PROP> 21.49579 -3765.73640 2107.09059 19.88550 2777.89690 DYNA INTERN> 691.13307 942.77803 0.00000 360.42973 312.45948 DYNA EXTERN> -1883.31571 -3741.79781 0.00000 -2515.82885 0.00000 DYNA PRESS> 0.00000 -1851.93126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 448200 896.40000 -3785.62190 2048.52015 -5834.14205 300.23656 DYNA PROP> 21.49579 -3764.55276 2107.09059 21.06914 2777.89690 DYNA INTERN> 691.13307 942.77803 0.00000 360.42973 312.45948 DYNA EXTERN> -1883.31571 -3741.79781 0.00000 -2515.82885 0.00000 DYNA PRESS> 0.00000 -1851.93126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448200 UPDECI: Nonbond update at step 448220 UPDECI: Nonbond update at step 448240 UPDECI: Nonbond update at step 448260 UPDECI: Nonbond update at step 448280 DYNA> 448300 896.60000 -3785.53726 2073.87664 -5859.41390 303.95287 DYNA PROP> 21.56606 -3766.22002 2133.19523 19.31724 2775.55387 DYNA INTERN> 668.90560 932.74182 0.00000 379.68062 313.86352 DYNA EXTERN> -1873.28130 -3773.27704 0.00000 -2508.04711 0.00000 DYNA PRESS> 0.00000 -1850.36924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448300 UPDECI: Nonbond update at step 448320 UPDECI: Nonbond update at step 448340 UPDECI: Nonbond update at step 448360 UPDECI: Nonbond update at step 448380 DYNA> 448400 896.80000 -3785.98605 2033.93177 -5819.91782 298.09845 DYNA PROP> 21.55946 -3766.66121 2093.33635 19.32484 2433.12228 DYNA INTERN> 667.85869 973.83173 0.00000 367.31261 306.59290 DYNA EXTERN> -1879.84281 -3722.46532 0.00000 -2533.20561 0.00000 DYNA PRESS> 0.00000 -1622.08152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 448400 896.80000 -3785.98605 2033.93177 -5819.91782 298.09845 DYNA PROP> 21.55946 -3764.12963 2093.33635 21.85641 2433.12228 DYNA INTERN> 667.85869 973.83173 0.00000 367.31261 306.59290 DYNA EXTERN> -1879.84281 -3722.46532 0.00000 -2533.20561 0.00000 DYNA PRESS> 0.00000 -1622.08152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448400 UPDECI: Nonbond update at step 448420 UPDECI: Nonbond update at step 448440 UPDECI: Nonbond update at step 448460 UPDECI: Nonbond update at step 448480 DYNA> 448500 897.00000 -3787.61387 2057.70707 -5845.32094 301.58302 DYNA PROP> 21.19614 -3767.74521 2116.17855 19.86866 592.58792 DYNA INTERN> 645.71569 934.29080 0.00000 374.47836 292.36872 DYNA EXTERN> -1812.98550 -3748.75890 0.00000 -2530.43012 0.00000 DYNA PRESS> 0.00000 -395.05862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448500 UPDECI: Nonbond update at step 448520 UPDECI: Nonbond update at step 448540 UPDECI: Nonbond update at step 448560 UPDECI: Nonbond update at step 448580 DYNA> 448600 897.20000 -3787.29147 2047.06655 -5834.35802 300.02352 DYNA PROP> 21.12396 -3767.29512 2104.95762 19.99636 2207.78728 DYNA INTERN> 673.89745 932.99431 0.00000 390.44842 297.84429 DYNA EXTERN> -1886.35698 -3693.32089 0.00000 -2549.86463 0.00000 DYNA PRESS> 0.00000 -1471.85819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 448600 897.20000 -3787.29147 2047.06655 -5834.35802 300.02352 DYNA PROP> 21.12396 -3769.93275 2104.95762 17.35872 2207.78728 DYNA INTERN> 673.89745 932.99431 0.00000 390.44842 297.84429 DYNA EXTERN> -1886.35698 -3693.32089 0.00000 -2549.86463 0.00000 DYNA PRESS> 0.00000 -1471.85819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448600 UPDECI: Nonbond update at step 448620 UPDECI: Nonbond update at step 448640 UPDECI: Nonbond update at step 448660 UPDECI: Nonbond update at step 448680 DYNA> 448700 897.40000 -3785.25333 2045.28594 -5830.53927 299.76255 DYNA PROP> 21.52443 -3766.36988 2105.05899 18.88344 1389.51809 DYNA INTERN> 656.17006 962.53587 0.00000 374.33981 303.82939 DYNA EXTERN> -1836.17515 -3760.39741 0.00000 -2530.84183 0.00000 DYNA PRESS> 0.00000 -926.34539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448700 UPDECI: Nonbond update at step 448720 UPDECI: Nonbond update at step 448740 UPDECI: Nonbond update at step 448760 UPDECI: Nonbond update at step 448780 DYNA> 448800 897.60000 -3785.49172 2041.45431 -5826.94603 299.20097 DYNA PROP> 21.12028 -3764.50638 2099.02219 20.98535 2430.77898 DYNA INTERN> 658.39261 945.94334 0.00000 373.70805 301.41962 DYNA EXTERN> -1883.45701 -3707.09274 0.00000 -2515.85991 0.00000 DYNA PRESS> 0.00000 -1620.51932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 448800 897.60000 -3785.49172 2041.45431 -5826.94603 299.20097 DYNA PROP> 21.12028 -3768.68841 2099.02219 16.80331 2430.77898 DYNA INTERN> 658.39261 945.94334 0.00000 373.70805 301.41962 DYNA EXTERN> -1883.45701 -3707.09274 0.00000 -2515.85991 0.00000 DYNA PRESS> 0.00000 -1620.51932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448800 UPDECI: Nonbond update at step 448820 UPDECI: Nonbond update at step 448840 UPDECI: Nonbond update at step 448860 UPDECI: Nonbond update at step 448880 DYNA> 448900 897.80000 -3784.41445 2077.91465 -5862.32911 304.54470 DYNA PROP> 21.52528 -3764.59933 2137.04395 19.81513 2937.96641 DYNA INTERN> 676.54152 923.47816 0.00000 379.55886 302.13623 DYNA EXTERN> -1928.94850 -3703.67136 0.00000 -2511.42401 0.00000 DYNA PRESS> 0.00000 -1958.64427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 448900 UPDECI: Nonbond update at step 448920 UPDECI: Nonbond update at step 448940 UPDECI: Nonbond update at step 448960 UPDECI: Nonbond update at step 448980 DYNA> 449000 898.00000 -3782.16205 2038.49473 -5820.65678 298.76721 DYNA PROP> 21.63523 -3764.22694 2098.93465 17.93511 2040.20590 DYNA INTERN> 683.61905 888.38439 0.00000 406.20599 297.13154 DYNA EXTERN> -1893.61046 -3697.87790 0.00000 -2504.50939 0.00000 DYNA PRESS> 0.00000 -1360.13727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 898.00000 -3785.71777 2043.34520 -5829.06297 299.47811 AVER PROP> 21.41126 -3766.07201 2102.28286 19.64576 2082.22238 AVER INTERN> 674.47580 938.02880 0.00000 377.82643 304.76607 AVER EXTERN> -1866.55129 -3735.85688 0.00000 -2521.75188 0.00000 AVER PRESS> 0.00000 -1388.14825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 898.00000 1.53759 24.29440 24.95127 3.56065 FLUC PROP> 0.20868 1.17754 23.71635 1.13877 775.66763 FLUC INTERN> 17.43202 21.93801 0.00000 14.85647 12.51906 FLUC EXTERN> 23.97932 27.62527 0.00000 14.79235 0.00000 FLUC PRESS> 0.00000 517.11175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.18056114E-03 2.18056114E-03 E AT STEP 0 : -3767.1634 -3767.1634 CORR. COEFFICIENT : 0.53456666 0.53456666 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 449000 898.00000 -3782.16205 2038.49473 -5820.65678 298.76721 DYNA PROP> 21.63523 -3760.35369 2098.93465 21.80836 2040.20590 DYNA INTERN> 683.61905 888.38439 0.00000 406.20599 297.13154 DYNA EXTERN> -1893.61046 -3697.87790 0.00000 -2504.50939 0.00000 DYNA PRESS> 0.00000 -1360.13727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449000 UPDECI: Nonbond update at step 449020 UPDECI: Nonbond update at step 449040 UPDECI: Nonbond update at step 449060 UPDECI: Nonbond update at step 449080 DYNA> 449100 898.20000 -3783.82618 1982.13503 -5765.96121 290.50698 DYNA PROP> 21.28741 -3764.02663 2040.62127 19.79955 1851.56038 DYNA INTERN> 673.71910 969.83806 0.00000 390.06536 307.76800 DYNA EXTERN> -1879.91502 -3724.64482 0.00000 -2502.79189 0.00000 DYNA PRESS> 0.00000 -1234.37359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449100 UPDECI: Nonbond update at step 449120 UPDECI: Nonbond update at step 449140 UPDECI: Nonbond update at step 449160 UPDECI: Nonbond update at step 449180 DYNA> 449200 898.40000 -3784.28445 2014.41463 -5798.69908 295.23797 DYNA PROP> 21.46480 -3764.87203 2073.19402 19.41242 2235.54645 DYNA INTERN> 681.53056 963.24948 0.00000 378.74143 299.24091 DYNA EXTERN> -1867.80552 -3725.36337 0.00000 -2528.29257 0.00000 DYNA PRESS> 0.00000 -1490.36430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 449200 898.40000 -3784.28445 2014.41463 -5798.69908 295.23797 DYNA PROP> 21.46480 -3762.82043 2073.19402 21.46402 2235.54645 DYNA INTERN> 681.53056 963.24948 0.00000 378.74143 299.24091 DYNA EXTERN> -1867.80552 -3725.36337 0.00000 -2528.29257 0.00000 DYNA PRESS> 0.00000 -1490.36430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449200 UPDECI: Nonbond update at step 449220 UPDECI: Nonbond update at step 449240 UPDECI: Nonbond update at step 449260 UPDECI: Nonbond update at step 449280 DYNA> 449300 898.60000 -3782.93765 2035.81076 -5818.74841 298.37384 DYNA PROP> 21.40747 -3764.99488 2095.45801 17.94277 1953.26669 DYNA INTERN> 663.40440 971.26687 0.00000 377.18870 301.99669 DYNA EXTERN> -1904.52739 -3695.08823 0.00000 -2532.98945 0.00000 DYNA PRESS> 0.00000 -1302.17779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449300 UPDECI: Nonbond update at step 449320 UPDECI: Nonbond update at step 449340 UPDECI: Nonbond update at step 449360 UPDECI: Nonbond update at step 449380 DYNA> 449400 898.80000 -3783.22182 2016.42617 -5799.64800 295.53278 DYNA PROP> 21.67594 -3765.48789 2076.28963 17.73393 2440.57183 DYNA INTERN> 727.29975 906.71726 0.00000 364.61675 298.53633 DYNA EXTERN> -1825.27589 -3733.88873 0.00000 -2537.65347 0.00000 DYNA PRESS> 0.00000 -1627.04789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 449400 898.80000 -3783.22182 2016.42617 -5799.64800 295.53278 DYNA PROP> 21.67594 -3765.57560 2076.28963 17.64622 2440.57183 DYNA INTERN> 727.29975 906.71726 0.00000 364.61675 298.53633 DYNA EXTERN> -1825.27589 -3733.88873 0.00000 -2537.65347 0.00000 DYNA PRESS> 0.00000 -1627.04789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449400 UPDECI: Nonbond update at step 449420 UPDECI: Nonbond update at step 449440 UPDECI: Nonbond update at step 449460 UPDECI: Nonbond update at step 449480 DYNA> 449500 899.00000 -3785.18141 2012.41316 -5797.59457 294.94463 DYNA PROP> 21.26616 -3766.15686 2071.18821 19.02454 2463.15256 DYNA INTERN> 647.86410 980.72287 0.00000 365.63600 294.18180 DYNA EXTERN> -1824.04132 -3717.11270 0.00000 -2544.84532 0.00000 DYNA PRESS> 0.00000 -1642.10171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449500 UPDECI: Nonbond update at step 449520 UPDECI: Nonbond update at step 449540 UPDECI: Nonbond update at step 449560 UPDECI: Nonbond update at step 449580 DYNA> 449600 899.20000 -3786.94576 2082.36912 -5869.31488 305.19756 DYNA PROP> 21.00926 -3765.89433 2139.49164 21.05143 3141.63612 DYNA INTERN> 665.52242 915.57035 0.00000 395.19497 277.11202 DYNA EXTERN> -1870.16080 -3694.08774 0.00000 -2558.46611 0.00000 DYNA PRESS> 0.00000 -2094.42408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 449600 899.20000 -3786.94576 2082.36912 -5869.31488 305.19756 DYNA PROP> 21.00926 -3762.67539 2139.49164 24.27037 3141.63612 DYNA INTERN> 665.52242 915.57035 0.00000 395.19497 277.11202 DYNA EXTERN> -1870.16080 -3694.08774 0.00000 -2558.46611 0.00000 DYNA PRESS> 0.00000 -2094.42408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449600 UPDECI: Nonbond update at step 449620 UPDECI: Nonbond update at step 449640 UPDECI: Nonbond update at step 449660 UPDECI: Nonbond update at step 449680 DYNA> 449700 899.40000 -3783.00405 2002.36269 -5785.36675 293.47160 DYNA PROP> 21.38449 -3765.51816 2061.48200 17.48589 1548.24440 DYNA INTERN> 668.35171 947.94009 0.00000 381.71455 317.75041 DYNA EXTERN> -1837.93022 -3728.22553 0.00000 -2534.96775 0.00000 DYNA PRESS> 0.00000 -1032.16293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449700 UPDECI: Nonbond update at step 449720 UPDECI: Nonbond update at step 449740 UPDECI: Nonbond update at step 449760 UPDECI: Nonbond update at step 449780 DYNA> 449800 899.60000 -3783.85823 2000.19184 -5784.05007 293.15344 DYNA PROP> 21.25284 -3765.55588 2059.18024 18.30235 2289.48802 DYNA INTERN> 653.60240 978.56729 0.00000 366.83894 328.47209 DYNA EXTERN> -1820.09103 -3762.31952 0.00000 -2529.12026 0.00000 DYNA PRESS> 0.00000 -1526.32535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 449800 899.60000 -3783.85823 2000.19184 -5784.05007 293.15344 DYNA PROP> 21.25284 -3763.44453 2059.18024 20.41370 2289.48802 DYNA INTERN> 653.60240 978.56729 0.00000 366.83894 328.47209 DYNA EXTERN> -1820.09103 -3762.31952 0.00000 -2529.12026 0.00000 DYNA PRESS> 0.00000 -1526.32535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449800 UPDECI: Nonbond update at step 449820 UPDECI: Nonbond update at step 449840 UPDECI: Nonbond update at step 449860 UPDECI: Nonbond update at step 449880 DYNA> 449900 899.80000 -3782.91622 2037.20684 -5820.12306 298.57845 DYNA PROP> 21.61500 -3765.49681 2097.52712 17.41941 1578.80679 DYNA INTERN> 682.70002 910.25094 0.00000 381.92678 324.19386 DYNA EXTERN> -1857.83299 -3711.02255 0.00000 -2550.33913 0.00000 DYNA PRESS> 0.00000 -1052.53786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 449900 UPDECI: Nonbond update at step 449920 UPDECI: Nonbond update at step 449940 UPDECI: Nonbond update at step 449960 UPDECI: Nonbond update at step 449980 DYNA> 450000 900.00000 -3785.20394 2036.23537 -5821.43931 298.43607 DYNA PROP> 21.25936 -3764.76542 2093.97442 20.43852 1599.34893 DYNA INTERN> 645.86527 928.61716 0.00000 394.20487 303.44562 DYNA EXTERN> -1845.20397 -3708.23802 0.00000 -2540.13024 0.00000 DYNA PRESS> 0.00000 -1066.23262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 900.00000 -3784.68040 2036.08120 -5820.76160 298.41348 AVER PROP> 21.25366 -3765.22018 2094.46005 19.46022 2077.01687 AVER INTERN> 664.56343 940.76788 0.00000 381.77161 306.02124 AVER EXTERN> -1859.43770 -3719.43017 0.00000 -2535.01789 0.00000 AVER PRESS> 0.00000 -1384.67791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 900.00000 1.35784 26.52996 27.31237 3.88830 FLUC PROP> 0.24356 0.75139 25.86959 1.27887 826.29575 FLUC INTERN> 18.90375 22.19837 0.00000 13.94473 11.98491 FLUC EXTERN> 25.51620 24.89970 0.00000 14.89088 0.00000 FLUC PRESS> 0.00000 550.86383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.56882088E-03 -1.56882088E-03 E AT STEP 0 : -3764.4350 -3764.4350 CORR. COEFFICIENT : -0.60272113 -0.60272113 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 450000 900.00000 -3785.20394 2036.23537 -5821.43931 298.43607 DYNA PROP> 21.25936 -3768.22268 2093.97442 16.98126 1599.34893 DYNA INTERN> 645.86527 928.61716 0.00000 394.20487 303.44562 DYNA EXTERN> -1845.20397 -3708.23802 0.00000 -2540.13024 0.00000 DYNA PRESS> 0.00000 -1066.23262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450000 UPDECI: Nonbond update at step 450020 UPDECI: Nonbond update at step 450040 UPDECI: Nonbond update at step 450060 UPDECI: Nonbond update at step 450080 DYNA> 450100 900.20000 -3784.73705 2036.81764 -5821.55469 298.52141 DYNA PROP> 21.33242 -3764.87877 2095.03708 19.85828 2360.18627 DYNA INTERN> 686.63474 937.11756 0.00000 380.29444 296.13817 DYNA EXTERN> -1858.21782 -3733.62286 0.00000 -2529.89893 0.00000 DYNA PRESS> 0.00000 -1573.45752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450100 UPDECI: Nonbond update at step 450120 UPDECI: Nonbond update at step 450140 UPDECI: Nonbond update at step 450160 UPDECI: Nonbond update at step 450180 DYNA> 450200 900.40000 -3787.23065 2092.79899 -5880.02964 306.72619 DYNA PROP> 20.77137 -3764.79500 2148.72090 22.43565 1694.45730 DYNA INTERN> 626.44818 909.39373 0.00000 405.33111 298.31103 DYNA EXTERN> -1871.13438 -3718.42954 0.00000 -2529.94977 0.00000 DYNA PRESS> 0.00000 -1129.63820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 450200 900.40000 -3787.23065 2092.79899 -5880.02964 306.72619 DYNA PROP> 20.77137 -3772.53885 2148.72090 14.69180 1694.45730 DYNA INTERN> 626.44818 909.39373 0.00000 405.33111 298.31103 DYNA EXTERN> -1871.13438 -3718.42954 0.00000 -2529.94977 0.00000 DYNA PRESS> 0.00000 -1129.63820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450200 UPDECI: Nonbond update at step 450220 UPDECI: Nonbond update at step 450240 UPDECI: Nonbond update at step 450260 UPDECI: Nonbond update at step 450280 DYNA> 450300 900.60000 -3783.49524 2062.79756 -5846.29280 302.32910 DYNA PROP> 21.37646 -3764.16256 2121.89118 19.33269 1484.78539 DYNA INTERN> 665.27251 947.47590 0.00000 366.13374 293.73872 DYNA EXTERN> -1852.70159 -3754.54719 0.00000 -2511.66490 0.00000 DYNA PRESS> 0.00000 -989.85693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450300 UPDECI: Nonbond update at step 450320 UPDECI: Nonbond update at step 450340 UPDECI: Nonbond update at step 450360 UPDECI: Nonbond update at step 450380 DYNA> 450400 900.80000 -3783.16404 2033.08254 -5816.24658 297.97398 DYNA PROP> 21.20133 -3763.47264 2091.69182 19.69140 1913.40381 DYNA INTERN> 674.29345 944.00617 0.00000 373.77855 304.88708 DYNA EXTERN> -1860.03551 -3737.24444 0.00000 -2515.93187 0.00000 DYNA PRESS> 0.00000 -1275.60254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 450400 900.80000 -3783.16404 2033.08254 -5816.24658 297.97398 DYNA PROP> 21.20133 -3758.70747 2091.69182 24.45657 1913.40381 DYNA INTERN> 674.29345 944.00617 0.00000 373.77855 304.88708 DYNA EXTERN> -1860.03551 -3737.24444 0.00000 -2515.93187 0.00000 DYNA PRESS> 0.00000 -1275.60254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450400 UPDECI: Nonbond update at step 450420 UPDECI: Nonbond update at step 450440 UPDECI: Nonbond update at step 450460 UPDECI: Nonbond update at step 450480 DYNA> 450500 901.00000 -3783.62328 2003.01254 -5786.63583 293.56684 DYNA PROP> 21.41008 -3764.43288 2061.62222 19.19040 1894.85071 DYNA INTERN> 677.52524 943.35822 0.00000 384.26208 314.93657 DYNA EXTERN> -1851.61076 -3725.41342 0.00000 -2529.69376 0.00000 DYNA PRESS> 0.00000 -1263.23380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450500 UPDECI: Nonbond update at step 450520 UPDECI: Nonbond update at step 450540 UPDECI: Nonbond update at step 450560 UPDECI: Nonbond update at step 450580 DYNA> 450600 901.20000 -3783.93116 2079.23399 -5863.16515 304.73806 DYNA PROP> 21.48243 -3765.14550 2138.38706 18.78567 2483.30009 DYNA INTERN> 694.18681 898.30876 0.00000 390.00903 282.18999 DYNA EXTERN> -1865.15156 -3716.58199 0.00000 -2546.12620 0.00000 DYNA PRESS> 0.00000 -1655.53340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 450600 901.20000 -3783.93116 2079.23399 -5863.16515 304.73806 DYNA PROP> 21.48243 -3764.86707 2138.38706 19.06410 2483.30009 DYNA INTERN> 694.18681 898.30876 0.00000 390.00903 282.18999 DYNA EXTERN> -1865.15156 -3716.58199 0.00000 -2546.12620 0.00000 DYNA PRESS> 0.00000 -1655.53340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450600 UPDECI: Nonbond update at step 450620 UPDECI: Nonbond update at step 450640 UPDECI: Nonbond update at step 450660 UPDECI: Nonbond update at step 450680 DYNA> 450700 901.40000 -3782.66571 2039.53342 -5822.19913 298.91944 DYNA PROP> 21.16125 -3763.58709 2098.11828 19.07862 1057.91565 DYNA INTERN> 644.09240 937.58783 0.00000 381.02463 298.54892 DYNA EXTERN> -1806.07268 -3758.91149 0.00000 -2518.46875 0.00000 DYNA PRESS> 0.00000 -705.27710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450700 UPDECI: Nonbond update at step 450720 UPDECI: Nonbond update at step 450740 UPDECI: Nonbond update at step 450760 UPDECI: Nonbond update at step 450780 DYNA> 450800 901.60000 -3784.04993 2036.65668 -5820.70660 298.49782 DYNA PROP> 21.12445 -3764.33980 2094.12576 19.71013 730.31647 DYNA INTERN> 651.26491 937.07590 0.00000 385.83700 312.80512 DYNA EXTERN> -1830.58917 -3740.32371 0.00000 -2536.77664 0.00000 DYNA PRESS> 0.00000 -486.87765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 450800 901.60000 -3784.04993 2036.65668 -5820.70660 298.49782 DYNA PROP> 21.12445 -3770.09673 2094.12576 13.95320 730.31647 DYNA INTERN> 651.26491 937.07590 0.00000 385.83700 312.80512 DYNA EXTERN> -1830.58917 -3740.32371 0.00000 -2536.77664 0.00000 DYNA PRESS> 0.00000 -486.87765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450800 UPDECI: Nonbond update at step 450820 UPDECI: Nonbond update at step 450840 UPDECI: Nonbond update at step 450860 UPDECI: Nonbond update at step 450880 DYNA> 450900 901.80000 -3786.35061 2057.91386 -5844.26447 301.61333 DYNA PROP> 20.81956 -3765.18778 2114.31559 21.16283 2431.29430 DYNA INTERN> 641.00937 943.98848 0.00000 364.20333 312.18708 DYNA EXTERN> -1854.95146 -3690.46882 0.00000 -2560.23245 0.00000 DYNA PRESS> 0.00000 -1620.86286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450900 UPDECI: Nonbond update at step 450920 UPDECI: Nonbond update at step 450940 UPDECI: Nonbond update at step 450960 UPDECI: Nonbond update at step 450980 DYNA> 451000 902.00000 -3786.60307 2034.94747 -5821.55054 298.24731 DYNA PROP> 21.28551 -3766.44163 2092.24079 20.16144 3283.72363 DYNA INTERN> 673.96788 924.29800 0.00000 370.03307 309.95085 DYNA EXTERN> -1827.18518 -3716.76963 0.00000 -2555.84553 0.00000 DYNA PRESS> 0.00000 -2189.14909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 902.00000 -3784.03642 2038.38695 -5822.42337 298.75141 AVER PROP> 21.25655 -3764.58052 2096.75057 19.45590 2104.36960 AVER INTERN> 669.40056 937.31543 0.00000 378.55750 302.96651 AVER EXTERN> -1847.00386 -3730.69553 0.00000 -2532.96397 0.00000 AVER PRESS> 0.00000 -1402.91307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 902.00000 1.29181 25.14937 25.82265 3.68596 FLUC PROP> 0.22807 0.78713 24.58404 1.14711 759.08359 FLUC INTERN> 18.06126 19.70468 0.00000 12.03597 13.27749 FLUC EXTERN> 20.20100 19.12706 0.00000 13.27037 0.00000 FLUC PRESS> 0.00000 506.05573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.55886560E-04 -4.55886560E-04 E AT STEP 0 : -3764.3523 -3764.3523 CORR. COEFFICIENT : -0.16719312 -0.16719312 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 451000 902.00000 -3786.60307 2034.94747 -5821.55054 298.24731 DYNA PROP> 21.28551 -3767.52768 2092.24079 19.07539 3283.72363 DYNA INTERN> 673.96788 924.29800 0.00000 370.03307 309.95085 DYNA EXTERN> -1827.18518 -3716.76963 0.00000 -2555.84553 0.00000 DYNA PRESS> 0.00000 -2189.14909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451000 UPDECI: Nonbond update at step 451020 UPDECI: Nonbond update at step 451040 UPDECI: Nonbond update at step 451060 UPDECI: Nonbond update at step 451080 DYNA> 451100 902.20000 -3785.27682 2061.26119 -5846.53800 302.10392 DYNA PROP> 21.58567 -3766.77739 2120.11867 18.49943 2572.42920 DYNA INTERN> 689.40461 931.30124 0.00000 379.32433 296.76663 DYNA EXTERN> -1867.14882 -3716.87270 0.00000 -2559.31328 0.00000 DYNA PRESS> 0.00000 -1714.95280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451100 UPDECI: Nonbond update at step 451120 UPDECI: Nonbond update at step 451140 UPDECI: Nonbond update at step 451160 UPDECI: Nonbond update at step 451180 DYNA> 451200 902.40000 -3784.95649 2019.43545 -5804.39195 295.97383 DYNA PROP> 21.05800 -3765.69106 2077.46924 19.26543 1326.79845 DYNA INTERN> 662.46745 984.33875 0.00000 376.75298 296.66130 DYNA EXTERN> -1850.78646 -3736.24632 0.00000 -2537.57966 0.00000 DYNA PRESS> 0.00000 -884.53230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 451200 902.40000 -3784.95649 2019.43545 -5804.39195 295.97383 DYNA PROP> 21.05800 -3765.49085 2077.46924 19.46565 1326.79845 DYNA INTERN> 662.46745 984.33875 0.00000 376.75298 296.66130 DYNA EXTERN> -1850.78646 -3736.24632 0.00000 -2537.57966 0.00000 DYNA PRESS> 0.00000 -884.53230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451200 UPDECI: Nonbond update at step 451220 UPDECI: Nonbond update at step 451240 UPDECI: Nonbond update at step 451260 UPDECI: Nonbond update at step 451280 DYNA> 451300 902.60000 -3784.71492 2069.60806 -5854.32298 303.32726 DYNA PROP> 21.16528 -3765.12939 2127.21631 19.58553 2090.77516 DYNA INTERN> 674.62657 913.56235 0.00000 373.07027 282.17595 DYNA EXTERN> -1836.75072 -3718.70648 0.00000 -2542.30092 0.00000 DYNA PRESS> 0.00000 -1393.85011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451300 UPDECI: Nonbond update at step 451320 UPDECI: Nonbond update at step 451340 UPDECI: Nonbond update at step 451360 UPDECI: Nonbond update at step 451380 DYNA> 451400 902.80000 -3782.46882 2002.29530 -5784.76412 293.46172 DYNA PROP> 21.97776 -3765.44158 2063.12548 17.02724 2076.94903 DYNA INTERN> 712.48794 955.90192 0.00000 376.13398 287.61899 DYNA EXTERN> -1819.16818 -3745.84452 0.00000 -2551.89425 0.00000 DYNA PRESS> 0.00000 -1384.63269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 451400 902.80000 -3782.46882 2002.29530 -5784.76412 293.46172 DYNA PROP> 21.97776 -3763.91909 2063.12548 18.54973 2076.94903 DYNA INTERN> 712.48794 955.90192 0.00000 376.13398 287.61899 DYNA EXTERN> -1819.16818 -3745.84452 0.00000 -2551.89425 0.00000 DYNA PRESS> 0.00000 -1384.63269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451400 UPDECI: Nonbond update at step 451420 UPDECI: Nonbond update at step 451440 UPDECI: Nonbond update at step 451460 UPDECI: Nonbond update at step 451480 DYNA> 451500 903.00000 -3784.77929 2033.47305 -5818.25234 298.03122 DYNA PROP> 21.10705 -3764.80382 2091.03730 19.97546 1195.94298 DYNA INTERN> 649.99384 949.93479 0.00000 394.35347 314.76284 DYNA EXTERN> -1825.48887 -3748.50474 0.00000 -2553.30368 0.00000 DYNA PRESS> 0.00000 -797.29532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451500 UPDECI: Nonbond update at step 451520 UPDECI: Nonbond update at step 451540 UPDECI: Nonbond update at step 451560 UPDECI: Nonbond update at step 451580 DYNA> 451600 903.20000 -3784.42334 2037.10512 -5821.52846 298.56354 DYNA PROP> 21.22821 -3764.27683 2094.67354 20.14651 1822.43321 DYNA INTERN> 672.38748 919.82586 0.00000 366.29785 297.17853 DYNA EXTERN> -1817.09270 -3700.67055 0.00000 -2559.45493 0.00000 DYNA PRESS> 0.00000 -1214.95547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 451600 903.20000 -3784.42334 2037.10512 -5821.52846 298.56354 DYNA PROP> 21.22821 -3759.43074 2094.67354 24.99260 1822.43321 DYNA INTERN> 672.38748 919.82586 0.00000 366.29785 297.17853 DYNA EXTERN> -1817.09270 -3700.67055 0.00000 -2559.45493 0.00000 DYNA PRESS> 0.00000 -1214.95547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451600 UPDECI: Nonbond update at step 451620 UPDECI: Nonbond update at step 451640 UPDECI: Nonbond update at step 451660 UPDECI: Nonbond update at step 451680 DYNA> 451700 903.40000 -3783.02224 1986.05917 -5769.08141 291.08211 DYNA PROP> 21.35519 -3764.43904 2044.75098 18.58319 3393.57288 DYNA INTERN> 688.23393 948.90991 0.00000 366.50352 305.39530 DYNA EXTERN> -1842.06117 -3676.89126 0.00000 -2559.17163 0.00000 DYNA PRESS> 0.00000 -2262.38192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451700 UPDECI: Nonbond update at step 451720 UPDECI: Nonbond update at step 451740 UPDECI: Nonbond update at step 451760 UPDECI: Nonbond update at step 451780 DYNA> 451800 903.60000 -3785.28948 2044.98349 -5830.27297 299.71822 DYNA PROP> 21.05191 -3764.85723 2102.17594 20.43225 1242.84675 DYNA INTERN> 645.34002 966.64339 0.00000 383.37781 294.40810 DYNA EXTERN> -1843.63372 -3719.94490 0.00000 -2556.46368 0.00000 DYNA PRESS> 0.00000 -828.56450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 451800 903.60000 -3785.28948 2044.98349 -5830.27297 299.71822 DYNA PROP> 21.05191 -3766.60677 2102.17594 18.68271 1242.84675 DYNA INTERN> 645.34002 966.64339 0.00000 383.37781 294.40810 DYNA EXTERN> -1843.63372 -3719.94490 0.00000 -2556.46368 0.00000 DYNA PRESS> 0.00000 -828.56450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451800 UPDECI: Nonbond update at step 451820 UPDECI: Nonbond update at step 451840 UPDECI: Nonbond update at step 451860 UPDECI: Nonbond update at step 451880 DYNA> 451900 903.80000 -3783.97818 2047.32102 -5831.29920 300.06081 DYNA PROP> 21.20135 -3764.90633 2105.49739 19.07185 2160.20451 DYNA INTERN> 658.93167 963.83710 0.00000 369.31477 302.27912 DYNA EXTERN> -1863.66210 -3721.78011 0.00000 -2540.21966 0.00000 DYNA PRESS> 0.00000 -1440.13634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 451900 UPDECI: Nonbond update at step 451920 UPDECI: Nonbond update at step 451940 UPDECI: Nonbond update at step 451960 UPDECI: Nonbond update at step 451980 DYNA> 452000 904.00000 -3782.49851 2023.60763 -5806.10614 296.58532 DYNA PROP> 21.50518 -3763.35896 2082.39165 19.13955 2925.59928 DYNA INTERN> 708.22497 947.04468 0.00000 364.31631 299.46269 DYNA EXTERN> -1834.18043 -3770.75130 0.00000 -2520.22306 0.00000 DYNA PRESS> 0.00000 -1950.39952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 904.00000 -3784.40911 2042.69629 -5827.10539 299.38300 AVER PROP> 21.25509 -3765.02343 2100.85678 19.38567 2125.98325 AVER INTERN> 669.57849 937.26235 0.00000 378.75571 300.59493 AVER EXTERN> -1839.93662 -3723.13786 0.00000 -2550.22239 0.00000 AVER PRESS> 0.00000 -1417.32217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 904.00000 1.32233 24.89409 25.61837 3.64854 FLUC PROP> 0.22414 0.80059 24.27691 1.17343 688.40536 FLUC INTERN> 18.02330 19.68776 0.00000 11.27403 11.90936 FLUC EXTERN> 17.20748 25.40558 0.00000 10.42212 0.00000 FLUC PRESS> 0.00000 458.93690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.24078983E-03 2.24078983E-03 E AT STEP 0 : -3766.1449 -3766.1449 CORR. COEFFICIENT : 0.80798155 0.80798155 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 452000 904.00000 -3782.49851 2023.60763 -5806.10614 296.58532 DYNA PROP> 21.50518 -3760.79624 2082.39165 21.70226 2925.59928 DYNA INTERN> 708.22497 947.04468 0.00000 364.31631 299.46269 DYNA EXTERN> -1834.18043 -3770.75130 0.00000 -2520.22306 0.00000 DYNA PRESS> 0.00000 -1950.39952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452000 UPDECI: Nonbond update at step 452020 UPDECI: Nonbond update at step 452040 UPDECI: Nonbond update at step 452060 UPDECI: Nonbond update at step 452080 DYNA> 452100 904.20000 -3780.15562 2010.01585 -5790.17147 294.59327 DYNA PROP> 21.76884 -3762.98759 2070.95285 17.16803 2577.07519 DYNA INTERN> 701.92329 950.39222 0.00000 395.71863 315.27246 DYNA EXTERN> -1873.82514 -3755.80277 0.00000 -2523.85017 0.00000 DYNA PRESS> 0.00000 -1718.05013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452100 UPDECI: Nonbond update at step 452120 UPDECI: Nonbond update at step 452140 UPDECI: Nonbond update at step 452160 UPDECI: Nonbond update at step 452180 DYNA> 452200 904.40000 -3782.86979 2100.92549 -5883.79528 307.91723 DYNA PROP> 21.08594 -3762.30954 2158.56638 20.56024 2506.41939 DYNA INTERN> 655.29954 919.71881 0.00000 363.40486 310.01638 DYNA EXTERN> -1839.60690 -3769.62252 0.00000 -2523.00545 0.00000 DYNA PRESS> 0.00000 -1670.94626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 452200 904.40000 -3782.86979 2100.92549 -5883.79528 307.91723 DYNA PROP> 21.08594 -3755.71016 2158.56638 27.15963 2506.41939 DYNA INTERN> 655.29954 919.71881 0.00000 363.40486 310.01638 DYNA EXTERN> -1839.60690 -3769.62252 0.00000 -2523.00545 0.00000 DYNA PRESS> 0.00000 -1670.94626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452200 UPDECI: Nonbond update at step 452220 UPDECI: Nonbond update at step 452240 UPDECI: Nonbond update at step 452260 UPDECI: Nonbond update at step 452280 DYNA> 452300 904.60000 -3782.70338 2040.50029 -5823.20367 299.06115 DYNA PROP> 21.32618 -3763.11663 2099.26367 19.58675 3578.37115 DYNA INTERN> 694.09278 942.80537 0.00000 376.97200 305.41971 DYNA EXTERN> -1856.33818 -3752.38584 0.00000 -2533.76950 0.00000 DYNA PRESS> 0.00000 -2385.58077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452300 UPDECI: Nonbond update at step 452320 UPDECI: Nonbond update at step 452340 UPDECI: Nonbond update at step 452360 UPDECI: Nonbond update at step 452380 DYNA> 452400 904.80000 -3782.00824 2043.95727 -5825.96552 299.56781 DYNA PROP> 21.44738 -3763.82092 2103.26488 18.18733 2392.81249 DYNA INTERN> 671.84802 939.26926 0.00000 401.57377 319.84490 DYNA EXTERN> -1852.12895 -3766.79437 0.00000 -2539.57814 0.00000 DYNA PRESS> 0.00000 -1595.20833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 452400 904.80000 -3782.00824 2043.95727 -5825.96552 299.56781 DYNA PROP> 21.44738 -3762.86336 2103.26488 19.14488 2392.81249 DYNA INTERN> 671.84802 939.26926 0.00000 401.57377 319.84490 DYNA EXTERN> -1852.12895 -3766.79437 0.00000 -2539.57814 0.00000 DYNA PRESS> 0.00000 -1595.20833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452400 UPDECI: Nonbond update at step 452420 UPDECI: Nonbond update at step 452440 UPDECI: Nonbond update at step 452460 UPDECI: Nonbond update at step 452480 DYNA> 452500 905.00000 -3782.31948 2045.97613 -5828.29561 299.86370 DYNA PROP> 21.26336 -3763.43606 2104.57449 18.88342 2771.13622 DYNA INTERN> 668.71458 939.55431 0.00000 382.67971 301.99988 DYNA EXTERN> -1863.30184 -3715.91055 0.00000 -2542.03171 0.00000 DYNA PRESS> 0.00000 -1847.42415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452500 UPDECI: Nonbond update at step 452520 UPDECI: Nonbond update at step 452540 UPDECI: Nonbond update at step 452560 UPDECI: Nonbond update at step 452580 DYNA> 452600 905.20000 -3782.75703 2041.83836 -5824.59540 299.25726 DYNA PROP> 21.20040 -3763.16106 2099.68077 19.59598 1975.58030 DYNA INTERN> 677.72066 920.29323 0.00000 393.87071 315.26263 DYNA EXTERN> -1849.84608 -3732.29609 0.00000 -2549.60044 0.00000 DYNA PRESS> 0.00000 -1317.05354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 452600 905.20000 -3782.75703 2041.83836 -5824.59540 299.25726 DYNA PROP> 21.20040 -3766.12386 2099.68077 16.63318 1975.58030 DYNA INTERN> 677.72066 920.29323 0.00000 393.87071 315.26263 DYNA EXTERN> -1849.84608 -3732.29609 0.00000 -2549.60044 0.00000 DYNA PRESS> 0.00000 -1317.05354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452600 UPDECI: Nonbond update at step 452620 UPDECI: Nonbond update at step 452640 UPDECI: Nonbond update at step 452660 UPDECI: Nonbond update at step 452680 DYNA> 452700 905.40000 -3783.29909 2050.16458 -5833.46367 300.47757 DYNA PROP> 20.78374 -3762.71720 2107.08598 20.58189 2516.24948 DYNA INTERN> 647.20404 943.82292 0.00000 406.31649 298.53889 DYNA EXTERN> -1877.54365 -3691.69701 0.00000 -2560.10535 0.00000 DYNA PRESS> 0.00000 -1677.49965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452700 UPDECI: Nonbond update at step 452720 UPDECI: Nonbond update at step 452740 UPDECI: Nonbond update at step 452760 UPDECI: Nonbond update at step 452780 DYNA> 452800 905.60000 -3780.19063 2030.90793 -5811.09856 297.65527 DYNA PROP> 21.35407 -3762.39204 2090.48899 17.79859 1438.68017 DYNA INTERN> 662.82528 930.08611 0.00000 413.72762 307.92443 DYNA EXTERN> -1850.93549 -3731.97684 0.00000 -2542.74966 0.00000 DYNA PRESS> 0.00000 -959.12011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 452800 905.60000 -3780.19063 2030.90793 -5811.09856 297.65527 DYNA PROP> 21.35407 -3765.29592 2090.48899 14.89471 1438.68017 DYNA INTERN> 662.82528 930.08611 0.00000 413.72762 307.92443 DYNA EXTERN> -1850.93549 -3731.97684 0.00000 -2542.74966 0.00000 DYNA PRESS> 0.00000 -959.12011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452800 UPDECI: Nonbond update at step 452820 UPDECI: Nonbond update at step 452840 UPDECI: Nonbond update at step 452860 UPDECI: Nonbond update at step 452880 DYNA> 452900 905.80000 -3780.80409 2040.29106 -5821.09515 299.03048 DYNA PROP> 21.43426 -3761.74936 2099.58747 19.05473 805.19444 DYNA INTERN> 687.76771 938.54394 0.00000 391.49406 297.23129 DYNA EXTERN> -1837.93414 -3769.21992 0.00000 -2528.97808 0.00000 DYNA PRESS> 0.00000 -536.79629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 452900 UPDECI: Nonbond update at step 452920 UPDECI: Nonbond update at step 452940 UPDECI: Nonbond update at step 452960 UPDECI: Nonbond update at step 452980 DYNA> 453000 906.00000 -3781.17733 2026.45552 -5807.63285 297.00271 DYNA PROP> 21.37767 -3762.24675 2085.89825 18.93059 3577.34578 DYNA INTERN> 688.03328 979.45297 0.00000 377.30973 297.05559 DYNA EXTERN> -1893.66915 -3711.95655 0.00000 -2543.85872 0.00000 DYNA PRESS> 0.00000 -2384.89718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 906.00000 -3782.30295 2039.90958 -5822.21253 298.97457 AVER PROP> 21.24442 -3762.85261 2098.26506 19.45034 2073.64657 AVER INTERN> 665.16488 942.76993 0.00000 389.93144 306.51455 AVER EXTERN> -1850.08698 -3738.96599 0.00000 -2537.54036 0.00000 AVER PRESS> 0.00000 -1382.43105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 906.00000 1.36834 25.80004 26.67423 3.78132 FLUC PROP> 0.26272 0.56248 25.04831 1.39587 736.39871 FLUC INTERN> 18.41340 20.63559 0.00000 13.02391 12.36103 FLUC EXTERN> 17.60762 21.50523 0.00000 10.60120 0.00000 FLUC PRESS> 0.00000 490.93247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.87690799E-04 9.87690799E-04 E AT STEP 0 : -3763.3470 -3763.3470 CORR. COEFFICIENT : 0.50690410 0.50690410 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 453000 906.00000 -3781.17733 2026.45552 -5807.63285 297.00271 DYNA PROP> 21.37767 -3761.73209 2085.89825 19.44524 3577.34578 DYNA INTERN> 688.03328 979.45297 0.00000 377.30973 297.05559 DYNA EXTERN> -1893.66915 -3711.95655 0.00000 -2543.85872 0.00000 DYNA PRESS> 0.00000 -2384.89718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453000 UPDECI: Nonbond update at step 453020 UPDECI: Nonbond update at step 453040 UPDECI: Nonbond update at step 453060 UPDECI: Nonbond update at step 453080 DYNA> 453100 906.20000 -3781.82243 2043.30252 -5825.12495 299.47185 DYNA PROP> 21.32476 -3761.28835 2101.28439 20.53408 2108.89020 DYNA INTERN> 681.59025 924.85894 0.00000 385.41459 306.51114 DYNA EXTERN> -1853.65915 -3738.39347 0.00000 -2531.44724 0.00000 DYNA PRESS> 0.00000 -1405.92680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453100 UPDECI: Nonbond update at step 453120 UPDECI: Nonbond update at step 453140 UPDECI: Nonbond update at step 453160 UPDECI: Nonbond update at step 453180 DYNA> 453200 906.40000 -3781.44162 2030.57345 -5812.01507 297.60625 DYNA PROP> 21.19065 -3762.06647 2089.29580 19.37515 2210.94511 DYNA INTERN> 657.45478 963.22558 0.00000 404.29393 297.35000 DYNA EXTERN> -1856.78288 -3736.63015 0.00000 -2540.92632 0.00000 DYNA PRESS> 0.00000 -1473.96341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 453200 906.40000 -3781.44162 2030.57345 -5812.01507 297.60625 DYNA PROP> 21.19065 -3764.24203 2089.29580 17.19959 2210.94511 DYNA INTERN> 657.45478 963.22558 0.00000 404.29393 297.35000 DYNA EXTERN> -1856.78288 -3736.63015 0.00000 -2540.92632 0.00000 DYNA PRESS> 0.00000 -1473.96341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453200 UPDECI: Nonbond update at step 453220 UPDECI: Nonbond update at step 453240 UPDECI: Nonbond update at step 453260 UPDECI: Nonbond update at step 453280 DYNA> 453300 906.60000 -3781.06148 2052.55847 -5833.61994 300.82843 DYNA PROP> 21.13387 -3761.17562 2110.31527 19.88586 2349.29524 DYNA INTERN> 655.55397 924.82871 0.00000 384.10171 297.86529 DYNA EXTERN> -1858.73563 -3684.95720 0.00000 -2552.27680 0.00000 DYNA PRESS> 0.00000 -1566.19683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453300 UPDECI: Nonbond update at step 453320 UPDECI: Nonbond update at step 453340 UPDECI: Nonbond update at step 453360 UPDECI: Nonbond update at step 453380 DYNA> 453400 906.80000 -3777.01161 1967.97712 -5744.98874 288.43196 DYNA PROP> 21.73888 -3760.14624 2028.75144 16.86537 1799.74772 DYNA INTERN> 708.79819 954.35689 0.00000 404.70814 311.31887 DYNA EXTERN> -1872.78971 -3725.81265 0.00000 -2525.56846 0.00000 DYNA PRESS> 0.00000 -1199.83181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 453400 906.80000 -3777.01161 1967.97712 -5744.98874 288.43196 DYNA PROP> 21.73888 -3760.60208 2028.75144 16.40953 1799.74772 DYNA INTERN> 708.79819 954.35689 0.00000 404.70814 311.31887 DYNA EXTERN> -1872.78971 -3725.81265 0.00000 -2525.56846 0.00000 DYNA PRESS> 0.00000 -1199.83181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453400 UPDECI: Nonbond update at step 453420 UPDECI: Nonbond update at step 453440 UPDECI: Nonbond update at step 453460 UPDECI: Nonbond update at step 453480 DYNA> 453500 907.00000 -3780.66776 2047.75346 -5828.42123 300.12419 DYNA PROP> 21.03175 -3759.79772 2104.61339 20.87005 1958.22562 DYNA INTERN> 658.10157 918.51245 0.00000 393.31241 333.29391 DYNA EXTERN> -1868.80636 -3742.84340 0.00000 -2519.99181 0.00000 DYNA PRESS> 0.00000 -1305.48375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453500 UPDECI: Nonbond update at step 453520 UPDECI: Nonbond update at step 453540 UPDECI: Nonbond update at step 453560 UPDECI: Nonbond update at step 453580 DYNA> 453600 907.20000 -3779.96703 2043.52346 -5823.49049 299.50423 DYNA PROP> 20.92844 -3759.81749 2100.83087 20.14954 3038.71426 DYNA INTERN> 644.64325 962.35478 0.00000 387.33163 308.44897 DYNA EXTERN> -1862.00682 -3745.26692 0.00000 -2518.99538 0.00000 DYNA PRESS> 0.00000 -2025.80950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 453600 907.20000 -3779.96703 2043.52346 -5823.49049 299.50423 DYNA PROP> 20.92844 -3768.05771 2100.83087 11.90932 3038.71426 DYNA INTERN> 644.64325 962.35478 0.00000 387.33163 308.44897 DYNA EXTERN> -1862.00682 -3745.26692 0.00000 -2518.99538 0.00000 DYNA PRESS> 0.00000 -2025.80950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453600 UPDECI: Nonbond update at step 453620 UPDECI: Nonbond update at step 453640 UPDECI: Nonbond update at step 453660 UPDECI: Nonbond update at step 453680 DYNA> 453700 907.40000 -3779.63018 2041.73703 -5821.36721 299.24241 DYNA PROP> 21.27703 -3760.73772 2100.73512 18.89246 1796.69543 DYNA INTERN> 668.13562 940.50457 0.00000 380.38054 312.67545 DYNA EXTERN> -1863.01730 -3732.59649 0.00000 -2527.44961 0.00000 DYNA PRESS> 0.00000 -1197.79695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453700 UPDECI: Nonbond update at step 453720 UPDECI: Nonbond update at step 453740 UPDECI: Nonbond update at step 453760 UPDECI: Nonbond update at step 453780 DYNA> 453800 907.60000 -3779.13695 2012.97059 -5792.10754 295.02632 DYNA PROP> 21.55722 -3760.35286 2072.20452 18.78409 2853.62516 DYNA INTERN> 690.17237 954.62596 0.00000 382.91295 288.92999 DYNA EXTERN> -1886.26765 -3685.08663 0.00000 -2537.39454 0.00000 DYNA PRESS> 0.00000 -1902.41678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 453800 907.60000 -3779.13695 2012.97059 -5792.10754 295.02632 DYNA PROP> 21.55722 -3764.28100 2072.20452 14.85595 2853.62516 DYNA INTERN> 690.17237 954.62596 0.00000 382.91295 288.92999 DYNA EXTERN> -1886.26765 -3685.08663 0.00000 -2537.39454 0.00000 DYNA PRESS> 0.00000 -1902.41678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453800 UPDECI: Nonbond update at step 453820 UPDECI: Nonbond update at step 453840 UPDECI: Nonbond update at step 453860 UPDECI: Nonbond update at step 453880 DYNA> 453900 907.80000 -3779.90094 2054.58010 -5834.48104 301.12472 DYNA PROP> 21.24710 -3760.04731 2112.45721 19.85362 1581.47383 DYNA INTERN> 668.75120 890.22782 0.00000 387.80060 314.03570 DYNA EXTERN> -1849.91275 -3719.01268 0.00000 -2526.37094 0.00000 DYNA PRESS> 0.00000 -1054.31588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 453900 UPDECI: Nonbond update at step 453920 UPDECI: Nonbond update at step 453940 UPDECI: Nonbond update at step 453960 UPDECI: Nonbond update at step 453980 DYNA> 454000 908.00000 -3779.00243 2036.62796 -5815.63039 298.49361 DYNA PROP> 21.09792 -3759.42379 2094.48733 19.57864 1346.16924 DYNA INTERN> 655.70367 969.52231 0.00000 364.52062 319.45032 DYNA EXTERN> -1863.59642 -3741.39458 0.00000 -2519.83631 0.00000 DYNA PRESS> 0.00000 -897.44616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 908.00000 -3779.99696 2040.05471 -5820.05167 298.99584 AVER PROP> 21.25505 -3760.54678 2098.41260 19.45018 2112.73308 AVER INTERN> 667.84703 940.60041 0.00000 385.90585 307.98613 AVER EXTERN> -1861.33597 -3730.35868 0.00000 -2530.69643 0.00000 AVER PRESS> 0.00000 -1408.48872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 908.00000 1.43589 24.50360 25.27374 3.59131 FLUC PROP> 0.24579 0.75684 23.80286 1.30454 609.53145 FLUC INTERN> 17.75208 19.09677 0.00000 13.00614 11.53647 FLUC EXTERN> 18.05478 22.28535 0.00000 8.98424 0.00000 FLUC PRESS> 0.00000 406.35430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.96793659E-03 1.96793659E-03 E AT STEP 0 : -3761.5317 -3761.5317 CORR. COEFFICIENT : 0.75061205 0.75061205 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 454000 908.00000 -3779.00243 2036.62796 -5815.63039 298.49361 DYNA PROP> 21.09792 -3766.85418 2094.48733 12.14825 1346.16924 DYNA INTERN> 655.70367 969.52231 0.00000 364.52062 319.45032 DYNA EXTERN> -1863.59642 -3741.39458 0.00000 -2519.83631 0.00000 DYNA PRESS> 0.00000 -897.44616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454000 UPDECI: Nonbond update at step 454020 UPDECI: Nonbond update at step 454040 UPDECI: Nonbond update at step 454060 UPDECI: Nonbond update at step 454080 DYNA> 454100 908.20000 -3777.69904 2032.37312 -5810.07215 297.87001 DYNA PROP> 21.33467 -3758.76206 2091.95759 18.93698 2049.53858 DYNA INTERN> 679.47213 954.16796 0.00000 348.69738 315.34474 DYNA EXTERN> -1858.21474 -3734.66581 0.00000 -2514.87381 0.00000 DYNA PRESS> 0.00000 -1366.35906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454100 UPDECI: Nonbond update at step 454120 UPDECI: Nonbond update at step 454140 UPDECI: Nonbond update at step 454160 UPDECI: Nonbond update at step 454180 DYNA> 454200 908.40000 -3778.48322 2049.01335 -5827.49657 300.30885 DYNA PROP> 21.58691 -3759.66437 2108.81975 18.81885 3172.23168 DYNA INTERN> 668.94048 952.89953 0.00000 387.28942 318.67746 DYNA EXTERN> -1867.05916 -3773.70920 0.00000 -2514.53510 0.00000 DYNA PRESS> 0.00000 -2114.82112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 454200 908.40000 -3778.48322 2049.01335 -5827.49657 300.30885 DYNA PROP> 21.58691 -3756.30857 2108.81975 22.17465 3172.23168 DYNA INTERN> 668.94048 952.89953 0.00000 387.28942 318.67746 DYNA EXTERN> -1867.05916 -3773.70920 0.00000 -2514.53510 0.00000 DYNA PRESS> 0.00000 -2114.82112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454200 UPDECI: Nonbond update at step 454220 UPDECI: Nonbond update at step 454240 UPDECI: Nonbond update at step 454260 UPDECI: Nonbond update at step 454280 DYNA> 454300 908.60000 -3779.43069 2055.02958 -5834.46027 301.19060 DYNA PROP> 21.39250 -3759.75904 2113.67379 19.67165 2018.06692 DYNA INTERN> 668.72840 945.13442 0.00000 387.30444 312.05110 DYNA EXTERN> -1889.59988 -3736.57038 0.00000 -2521.50837 0.00000 DYNA PRESS> 0.00000 -1345.37795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454300 UPDECI: Nonbond update at step 454320 UPDECI: Nonbond update at step 454340 UPDECI: Nonbond update at step 454360 UPDECI: Nonbond update at step 454380 DYNA> 454400 908.80000 -3779.79880 2045.56218 -5825.36098 299.80303 DYNA PROP> 21.05143 -3759.80857 2103.65121 19.99023 1506.08852 DYNA INTERN> 673.79480 941.15142 0.00000 372.14171 297.34141 DYNA EXTERN> -1884.37822 -3713.34303 0.00000 -2512.06908 0.00000 DYNA PRESS> 0.00000 -1004.05901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 454400 908.80000 -3779.79880 2045.56218 -5825.36098 299.80303 DYNA PROP> 21.05143 -3765.27803 2103.65121 14.52077 1506.08852 DYNA INTERN> 673.79480 941.15142 0.00000 372.14171 297.34141 DYNA EXTERN> -1884.37822 -3713.34303 0.00000 -2512.06908 0.00000 DYNA PRESS> 0.00000 -1004.05901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454400 UPDECI: Nonbond update at step 454420 UPDECI: Nonbond update at step 454440 UPDECI: Nonbond update at step 454460 UPDECI: Nonbond update at step 454480 DYNA> 454500 909.00000 -3779.87083 2059.00070 -5838.87153 301.77262 DYNA PROP> 21.32115 -3760.00342 2117.82632 19.86741 2194.44416 DYNA INTERN> 664.14429 938.74836 0.00000 361.28671 300.22093 DYNA EXTERN> -1844.61123 -3738.42363 0.00000 -2520.23696 0.00000 DYNA PRESS> 0.00000 -1462.96277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454500 UPDECI: Nonbond update at step 454520 UPDECI: Nonbond update at step 454540 UPDECI: Nonbond update at step 454560 UPDECI: Nonbond update at step 454580 DYNA> 454600 909.20000 -3779.63767 2058.51851 -5838.15618 301.70195 DYNA PROP> 21.19235 -3758.91896 2116.23124 20.71871 1372.69628 DYNA INTERN> 650.15373 909.84391 0.00000 385.55100 311.52769 DYNA EXTERN> -1855.46666 -3721.87981 0.00000 -2517.88605 0.00000 DYNA PRESS> 0.00000 -915.13086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 454600 909.20000 -3779.63767 2058.51851 -5838.15618 301.70195 DYNA PROP> 21.19235 -3758.49335 2116.23124 21.14432 1372.69628 DYNA INTERN> 650.15373 909.84391 0.00000 385.55100 311.52769 DYNA EXTERN> -1855.46666 -3721.87981 0.00000 -2517.88605 0.00000 DYNA PRESS> 0.00000 -915.13086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454600 UPDECI: Nonbond update at step 454620 UPDECI: Nonbond update at step 454640 UPDECI: Nonbond update at step 454660 UPDECI: Nonbond update at step 454680 DYNA> 454700 909.40000 -3778.71513 2023.01425 -5801.72938 296.49835 DYNA PROP> 21.34225 -3758.73902 2081.27224 19.97611 2543.52484 DYNA INTERN> 665.95577 985.08938 0.00000 383.89077 317.04829 DYNA EXTERN> -1895.74771 -3734.46915 0.00000 -2523.49673 0.00000 DYNA PRESS> 0.00000 -1695.68323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454700 UPDECI: Nonbond update at step 454720 UPDECI: Nonbond update at step 454740 UPDECI: Nonbond update at step 454760 UPDECI: Nonbond update at step 454780 DYNA> 454800 909.60000 -3779.93073 2073.67108 -5853.60181 303.92275 DYNA PROP> 20.94293 -3758.22612 2130.67001 21.70461 2479.79601 DYNA INTERN> 653.78346 972.98398 0.00000 370.57776 293.86404 DYNA EXTERN> -1891.83008 -3725.97248 0.00000 -2527.00850 0.00000 DYNA PRESS> 0.00000 -1653.19734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 454800 909.60000 -3779.93073 2073.67108 -5853.60181 303.92275 DYNA PROP> 20.94293 -3767.57385 2130.67001 12.35689 2479.79601 DYNA INTERN> 653.78346 972.98398 0.00000 370.57776 293.86404 DYNA EXTERN> -1891.83008 -3725.97248 0.00000 -2527.00850 0.00000 DYNA PRESS> 0.00000 -1653.19734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454800 UPDECI: Nonbond update at step 454820 UPDECI: Nonbond update at step 454840 UPDECI: Nonbond update at step 454860 UPDECI: Nonbond update at step 454880 DYNA> 454900 909.80000 -3778.75944 2053.56707 -5832.32651 300.97625 DYNA PROP> 21.29041 -3758.30773 2112.09989 20.45171 2497.90471 DYNA INTERN> 665.18130 958.71148 0.00000 367.07152 287.86895 DYNA EXTERN> -1860.27082 -3724.73724 0.00000 -2526.15168 0.00000 DYNA PRESS> 0.00000 -1665.26980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 454900 UPDECI: Nonbond update at step 454920 UPDECI: Nonbond update at step 454940 UPDECI: Nonbond update at step 454960 UPDECI: Nonbond update at step 454980 DYNA> 455000 910.00000 -3779.30007 2075.70967 -5855.00973 304.22153 DYNA PROP> 20.98476 -3757.80252 2132.98918 21.49755 2357.43878 DYNA INTERN> 648.07323 939.66167 0.00000 361.05039 311.45861 DYNA EXTERN> -1877.99496 -3712.52450 0.00000 -2524.73417 0.00000 DYNA PRESS> 0.00000 -1571.62585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 910.00000 -3778.74760 2048.42606 -5827.17367 300.22277 AVER PROP> 21.35746 -3759.12189 2107.29788 19.62571 2085.25619 AVER INTERN> 673.26686 948.06380 0.00000 373.68084 305.97251 AVER EXTERN> -1874.44844 -3733.67714 0.00000 -2520.03209 0.00000 AVER PRESS> 0.00000 -1390.17079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 910.00000 1.21928 24.24736 24.99927 3.55376 FLUC PROP> 0.21105 0.63448 23.56420 1.15854 861.45867 FLUC INTERN> 17.54426 21.30512 0.00000 13.79006 12.32987 FLUC EXTERN> 21.73860 17.49199 0.00000 5.61095 0.00000 FLUC PRESS> 0.00000 574.30578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.30667651E-03 1.30667651E-03 E AT STEP 0 : -3759.7759 -3759.7759 CORR. COEFFICIENT : 0.59451059 0.59451059 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 455000 910.00000 -3779.30007 2075.70967 -5855.00973 304.22153 DYNA PROP> 20.98476 -3762.90131 2132.98918 16.39876 2357.43878 DYNA INTERN> 648.07323 939.66167 0.00000 361.05039 311.45861 DYNA EXTERN> -1877.99496 -3712.52450 0.00000 -2524.73417 0.00000 DYNA PRESS> 0.00000 -1571.62585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455000 UPDECI: Nonbond update at step 455020 UPDECI: Nonbond update at step 455040 UPDECI: Nonbond update at step 455060 UPDECI: Nonbond update at step 455080 DYNA> 455100 910.20000 -3775.52542 2045.60264 -5821.12806 299.80896 DYNA PROP> 21.49144 -3757.34359 2106.02105 18.18183 2707.61597 DYNA INTERN> 663.32822 959.00299 0.00000 365.69100 300.14706 DYNA EXTERN> -1872.20053 -3715.29946 0.00000 -2521.79734 0.00000 DYNA PRESS> 0.00000 -1805.07731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455100 UPDECI: Nonbond update at step 455120 UPDECI: Nonbond update at step 455140 UPDECI: Nonbond update at step 455160 UPDECI: Nonbond update at step 455180 DYNA> 455200 910.40000 -3776.40858 2062.06724 -5838.47582 302.22206 DYNA PROP> 21.26874 -3756.43179 2120.89775 19.97678 1445.41084 DYNA INTERN> 674.64564 945.90080 0.00000 384.08233 287.52776 DYNA EXTERN> -1863.97906 -3769.21672 0.00000 -2497.43657 0.00000 DYNA PRESS> 0.00000 -963.60723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 455200 910.40000 -3776.40858 2062.06724 -5838.47582 302.22206 DYNA PROP> 21.26874 -3766.14004 2120.89775 10.26853 1445.41084 DYNA INTERN> 674.64564 945.90080 0.00000 384.08233 287.52776 DYNA EXTERN> -1863.97906 -3769.21672 0.00000 -2497.43657 0.00000 DYNA PRESS> 0.00000 -963.60723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455200 UPDECI: Nonbond update at step 455220 UPDECI: Nonbond update at step 455240 UPDECI: Nonbond update at step 455260 UPDECI: Nonbond update at step 455280 DYNA> 455300 910.60000 -3777.09243 2074.98074 -5852.07316 304.11470 DYNA PROP> 21.21099 -3756.87759 2133.63040 20.21483 319.62224 DYNA INTERN> 638.80406 950.58558 0.00000 354.98589 309.96126 DYNA EXTERN> -1889.25212 -3718.16685 0.00000 -2498.99098 0.00000 DYNA PRESS> 0.00000 -213.08149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455300 UPDECI: Nonbond update at step 455320 UPDECI: Nonbond update at step 455340 UPDECI: Nonbond update at step 455360 UPDECI: Nonbond update at step 455380 DYNA> 455400 910.80000 -3777.04109 2037.32843 -5814.36952 298.59627 DYNA PROP> 21.33203 -3757.07272 2096.15707 19.96837 3496.62256 DYNA INTERN> 694.00598 926.25904 0.00000 376.44366 306.45151 DYNA EXTERN> -1879.23768 -3731.48273 0.00000 -2506.80930 0.00000 DYNA PRESS> 0.00000 -2331.08171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 455400 910.80000 -3777.04109 2037.32843 -5814.36952 298.59627 DYNA PROP> 21.33203 -3757.20838 2096.15707 19.83271 3496.62256 DYNA INTERN> 694.00598 926.25904 0.00000 376.44366 306.45151 DYNA EXTERN> -1879.23768 -3731.48273 0.00000 -2506.80930 0.00000 DYNA PRESS> 0.00000 -2331.08171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455400 UPDECI: Nonbond update at step 455420 UPDECI: Nonbond update at step 455440 UPDECI: Nonbond update at step 455460 UPDECI: Nonbond update at step 455480 DYNA> 455500 911.00000 -3776.42155 2069.50861 -5845.93016 303.31269 DYNA PROP> 21.30914 -3756.52147 2128.04322 19.90008 2260.41992 DYNA INTERN> 670.80775 910.08663 0.00000 372.24217 328.67961 DYNA EXTERN> -1893.51618 -3725.88881 0.00000 -2508.34134 0.00000 DYNA PRESS> 0.00000 -1506.94661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455500 UPDECI: Nonbond update at step 455520 UPDECI: Nonbond update at step 455540 UPDECI: Nonbond update at step 455560 UPDECI: Nonbond update at step 455580 DYNA> 455600 911.20000 -3777.52985 2017.35774 -5794.88758 295.66931 DYNA PROP> 21.35385 -3757.30832 2076.22701 20.22153 2239.41948 DYNA INTERN> 678.91507 968.71227 0.00000 383.76179 292.46758 DYNA EXTERN> -1853.64599 -3760.60262 0.00000 -2504.49569 0.00000 DYNA PRESS> 0.00000 -1492.94632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 455600 911.20000 -3777.52985 2017.35774 -5794.88758 295.66931 DYNA PROP> 21.35385 -3757.97396 2076.22701 19.55589 2239.41948 DYNA INTERN> 678.91507 968.71227 0.00000 383.76179 292.46758 DYNA EXTERN> -1853.64599 -3760.60262 0.00000 -2504.49569 0.00000 DYNA PRESS> 0.00000 -1492.94632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455600 UPDECI: Nonbond update at step 455620 UPDECI: Nonbond update at step 455640 UPDECI: Nonbond update at step 455660 UPDECI: Nonbond update at step 455680 DYNA> 455700 911.40000 -3778.71703 2039.77843 -5818.49547 298.95535 DYNA PROP> 21.10940 -3757.63791 2097.34277 21.07913 2169.75157 DYNA INTERN> 677.77633 923.56548 0.00000 373.29560 330.55102 DYNA EXTERN> -1871.17183 -3725.78586 0.00000 -2526.72621 0.00000 DYNA PRESS> 0.00000 -1446.50105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455700 UPDECI: Nonbond update at step 455720 UPDECI: Nonbond update at step 455740 UPDECI: Nonbond update at step 455760 UPDECI: Nonbond update at step 455780 DYNA> 455800 911.60000 -3779.14952 2056.44876 -5835.59829 301.39860 DYNA PROP> 20.99440 -3757.85969 2113.17688 21.28984 2236.77873 DYNA INTERN> 655.22269 955.30784 0.00000 385.77474 295.99031 DYNA EXTERN> -1878.00557 -3725.60771 0.00000 -2524.28059 0.00000 DYNA PRESS> 0.00000 -1491.18582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 455800 911.60000 -3779.14952 2056.44876 -5835.59829 301.39860 DYNA PROP> 20.99440 -3762.17534 2113.17688 16.97419 2236.77873 DYNA INTERN> 655.22269 955.30784 0.00000 385.77474 295.99031 DYNA EXTERN> -1878.00557 -3725.60771 0.00000 -2524.28059 0.00000 DYNA PRESS> 0.00000 -1491.18582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455800 UPDECI: Nonbond update at step 455820 UPDECI: Nonbond update at step 455840 UPDECI: Nonbond update at step 455860 UPDECI: Nonbond update at step 455880 DYNA> 455900 911.80000 -3776.76999 2036.79700 -5813.56699 298.51838 DYNA PROP> 21.40079 -3758.30083 2096.38828 18.46917 2146.68926 DYNA INTERN> 681.74195 933.97894 0.00000 375.79162 305.86318 DYNA EXTERN> -1841.22866 -3736.35501 0.00000 -2533.35902 0.00000 DYNA PRESS> 0.00000 -1431.12617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 455900 UPDECI: Nonbond update at step 455920 UPDECI: Nonbond update at step 455940 UPDECI: Nonbond update at step 455960 UPDECI: Nonbond update at step 455980 DYNA> 456000 912.00000 -3778.00014 2038.99976 -5816.99990 298.84123 DYNA PROP> 21.44328 -3758.74083 2097.94822 19.25931 3738.84400 DYNA INTERN> 693.84975 965.15309 0.00000 366.33572 300.64860 DYNA EXTERN> -1905.91636 -3689.44702 0.00000 -2547.62368 0.00000 DYNA PRESS> 0.00000 -2492.56266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 912.00000 -3776.97443 2049.56000 -5826.53443 300.38896 AVER PROP> 21.33988 -3757.33408 2108.47761 19.64035 2090.88424 AVER INTERN> 672.80561 948.02275 0.00000 372.07815 306.68772 AVER EXTERN> -1876.71788 -3733.12289 0.00000 -2516.28788 0.00000 AVER PRESS> 0.00000 -1393.92283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 912.00000 1.25899 25.52013 26.18893 3.74030 FLUC PROP> 0.22658 0.69062 24.90054 1.19463 909.06363 FLUC INTERN> 17.95777 19.92752 0.00000 12.90407 12.56844 FLUC EXTERN> 20.24496 23.42135 0.00000 14.39994 0.00000 FLUC PRESS> 0.00000 606.04242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.73089883E-03 -1.73089883E-03 E AT STEP 0 : -3756.4678 -3756.4678 CORR. COEFFICIENT : -0.72350024 -0.72350024 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 456000 912.00000 -3778.00014 2038.99976 -5816.99990 298.84123 DYNA PROP> 21.44328 -3754.62888 2097.94822 23.37127 3738.84400 DYNA INTERN> 693.84975 965.15309 0.00000 366.33572 300.64860 DYNA EXTERN> -1905.91636 -3689.44702 0.00000 -2547.62368 0.00000 DYNA PRESS> 0.00000 -2492.56266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456000 UPDECI: Nonbond update at step 456020 UPDECI: Nonbond update at step 456040 UPDECI: Nonbond update at step 456060 UPDECI: Nonbond update at step 456080 DYNA> 456100 912.20000 -3777.19015 2044.39154 -5821.58169 299.63146 DYNA PROP> 21.55278 -3758.38635 2103.84009 18.80380 1784.36754 DYNA INTERN> 683.42208 933.07853 0.00000 390.99215 307.98923 DYNA EXTERN> -1865.33904 -3749.41343 0.00000 -2522.31122 0.00000 DYNA PRESS> 0.00000 -1189.57836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456100 UPDECI: Nonbond update at step 456120 UPDECI: Nonbond update at step 456140 UPDECI: Nonbond update at step 456160 UPDECI: Nonbond update at step 456180 DYNA> 456200 912.40000 -3775.65927 2070.91273 -5846.57200 303.51848 DYNA PROP> 21.83317 -3757.57314 2131.35328 18.08613 1714.53539 DYNA INTERN> 708.12429 928.97446 0.00000 340.29984 301.22961 DYNA EXTERN> -1862.84176 -3756.54797 0.00000 -2505.81046 0.00000 DYNA PRESS> 0.00000 -1143.02359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 456200 912.40000 -3775.65927 2070.91273 -5846.57200 303.51848 DYNA PROP> 21.83317 -3757.54117 2131.35328 18.11810 1714.53539 DYNA INTERN> 708.12429 928.97446 0.00000 340.29984 301.22961 DYNA EXTERN> -1862.84176 -3756.54797 0.00000 -2505.81046 0.00000 DYNA PRESS> 0.00000 -1143.02359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456200 UPDECI: Nonbond update at step 456220 UPDECI: Nonbond update at step 456240 UPDECI: Nonbond update at step 456260 UPDECI: Nonbond update at step 456280 DYNA> 456300 912.60000 -3777.87736 2055.85935 -5833.73671 301.31221 DYNA PROP> 21.31696 -3757.39597 2114.20458 20.48139 2793.30228 DYNA INTERN> 702.77599 955.55043 0.00000 368.09723 296.27944 DYNA EXTERN> -1897.88554 -3745.44158 0.00000 -2513.11269 0.00000 DYNA PRESS> 0.00000 -1862.20152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456300 UPDECI: Nonbond update at step 456320 UPDECI: Nonbond update at step 456340 UPDECI: Nonbond update at step 456360 UPDECI: Nonbond update at step 456380 DYNA> 456400 912.80000 -3776.38483 2046.89517 -5823.28000 299.99840 DYNA PROP> 21.76053 -3758.16160 2107.31240 18.22324 2055.77385 DYNA INTERN> 676.71118 965.62963 0.00000 362.56869 309.23381 DYNA EXTERN> -1884.57235 -3717.88233 0.00000 -2534.96864 0.00000 DYNA PRESS> 0.00000 -1370.51590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 456400 912.80000 -3776.38483 2046.89517 -5823.28000 299.99840 DYNA PROP> 21.76053 -3755.45867 2107.31240 20.92616 2055.77385 DYNA INTERN> 676.71118 965.62963 0.00000 362.56869 309.23381 DYNA EXTERN> -1884.57235 -3717.88233 0.00000 -2534.96864 0.00000 DYNA PRESS> 0.00000 -1370.51590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456400 UPDECI: Nonbond update at step 456420 UPDECI: Nonbond update at step 456440 UPDECI: Nonbond update at step 456460 UPDECI: Nonbond update at step 456480 DYNA> 456500 913.00000 -3777.97903 2053.85255 -5831.83159 301.01809 DYNA PROP> 21.70463 -3758.13625 2113.25780 19.84279 1428.90195 DYNA INTERN> 685.60733 963.98417 0.00000 361.92647 286.33590 DYNA EXTERN> -1874.93245 -3735.08772 0.00000 -2519.66531 0.00000 DYNA PRESS> 0.00000 -952.60130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456500 UPDECI: Nonbond update at step 456520 UPDECI: Nonbond update at step 456540 UPDECI: Nonbond update at step 456560 UPDECI: Nonbond update at step 456580 DYNA> 456600 913.20000 -3777.96159 2062.04183 -5840.00343 302.21833 DYNA PROP> 21.61241 -3758.57276 2121.69764 19.38884 1970.33387 DYNA INTERN> 663.31098 946.51719 0.00000 363.59581 310.32457 DYNA EXTERN> -1854.21829 -3751.04822 0.00000 -2518.48547 0.00000 DYNA PRESS> 0.00000 -1313.55591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 456600 913.20000 -3777.96159 2062.04183 -5840.00343 302.21833 DYNA PROP> 21.61241 -3761.84521 2121.69764 16.11639 1970.33387 DYNA INTERN> 663.31098 946.51719 0.00000 363.59581 310.32457 DYNA EXTERN> -1854.21829 -3751.04822 0.00000 -2518.48547 0.00000 DYNA PRESS> 0.00000 -1313.55591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456600 UPDECI: Nonbond update at step 456620 UPDECI: Nonbond update at step 456640 UPDECI: Nonbond update at step 456660 UPDECI: Nonbond update at step 456680 DYNA> 456700 913.40000 -3776.84997 2033.93206 -5810.78204 298.09849 DYNA PROP> 21.72888 -3757.65273 2094.22524 19.19724 1610.84944 DYNA INTERN> 702.76913 917.06185 0.00000 394.89866 290.53482 DYNA EXTERN> -1858.04395 -3751.73644 0.00000 -2506.26610 0.00000 DYNA PRESS> 0.00000 -1073.89963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456700 UPDECI: Nonbond update at step 456720 UPDECI: Nonbond update at step 456740 UPDECI: Nonbond update at step 456760 UPDECI: Nonbond update at step 456780 DYNA> 456800 913.60000 -3777.80767 2066.84375 -5844.65141 302.92212 DYNA PROP> 21.50345 -3758.19900 2126.22470 19.60867 2540.23065 DYNA INTERN> 689.39644 930.07452 0.00000 351.44345 296.02939 DYNA EXTERN> -1843.78637 -3737.66709 0.00000 -2530.14174 0.00000 DYNA PRESS> 0.00000 -1693.48710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 456800 913.60000 -3777.80767 2066.84375 -5844.65141 302.92212 DYNA PROP> 21.50345 -3757.94790 2126.22470 19.85976 2540.23065 DYNA INTERN> 689.39644 930.07452 0.00000 351.44345 296.02939 DYNA EXTERN> -1843.78637 -3737.66709 0.00000 -2530.14174 0.00000 DYNA PRESS> 0.00000 -1693.48710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456800 UPDECI: Nonbond update at step 456820 UPDECI: Nonbond update at step 456840 UPDECI: Nonbond update at step 456860 UPDECI: Nonbond update at step 456880 DYNA> 456900 913.80000 -3778.69949 2015.55013 -5794.24962 295.40439 DYNA PROP> 21.31538 -3758.46555 2074.49475 20.23394 2264.04558 DYNA INTERN> 678.61028 950.65019 0.00000 390.72719 310.67476 DYNA EXTERN> -1859.60196 -3723.65622 0.00000 -2541.65386 0.00000 DYNA PRESS> 0.00000 -1509.36372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 456900 UPDECI: Nonbond update at step 456920 UPDECI: Nonbond update at step 456940 UPDECI: Nonbond update at step 456960 UPDECI: Nonbond update at step 456980 DYNA> 457000 914.00000 -3778.31163 2059.58067 -5837.89230 301.85762 DYNA PROP> 21.26760 -3757.70491 2118.57121 20.60672 1808.54499 DYNA INTERN> 659.47984 951.23383 0.00000 353.30027 299.53111 DYNA EXTERN> -1833.24509 -3721.80465 0.00000 -2546.38761 0.00000 DYNA PRESS> 0.00000 -1205.69666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 914.00000 -3777.78953 2044.57141 -5822.36095 299.65782 AVER PROP> 21.43111 -3758.05728 2103.77227 19.73225 2124.94684 AVER INTERN> 676.49298 949.33897 0.00000 373.51779 306.04220 AVER EXTERN> -1865.22401 -3738.20430 0.00000 -2524.32458 0.00000 AVER PRESS> 0.00000 -1416.63122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 914.00000 1.17807 24.76287 25.45133 3.62931 FLUC PROP> 0.22364 0.41147 24.07527 1.20187 714.27395 FLUC INTERN> 18.51487 19.06956 0.00000 13.48407 11.96623 FLUC EXTERN> 19.47964 18.72025 0.00000 11.48135 0.00000 FLUC PRESS> 0.00000 476.18263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.83615617E-04 -3.83615617E-04 E AT STEP 0 : -3757.8653 -3757.8653 CORR. COEFFICIENT : -0.26913034 -0.26913034 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 457000 914.00000 -3778.31163 2059.58067 -5837.89230 301.85762 DYNA PROP> 21.26760 -3759.28310 2118.57121 19.02853 1808.54499 DYNA INTERN> 659.47984 951.23383 0.00000 353.30027 299.53111 DYNA EXTERN> -1833.24509 -3721.80465 0.00000 -2546.38761 0.00000 DYNA PRESS> 0.00000 -1205.69666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457000 UPDECI: Nonbond update at step 457020 UPDECI: Nonbond update at step 457040 UPDECI: Nonbond update at step 457060 UPDECI: Nonbond update at step 457080 DYNA> 457100 914.20000 -3776.50581 2052.28542 -5828.79123 300.78841 DYNA PROP> 21.52233 -3756.87337 2112.19216 19.63244 2338.08477 DYNA INTERN> 676.39763 942.83722 0.00000 354.36208 313.11707 DYNA EXTERN> -1860.28453 -3722.72984 0.00000 -2532.49087 0.00000 DYNA PRESS> 0.00000 -1558.72318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457100 UPDECI: Nonbond update at step 457120 UPDECI: Nonbond update at step 457140 UPDECI: Nonbond update at step 457160 UPDECI: Nonbond update at step 457180 DYNA> 457200 914.40000 -3779.25040 2049.70226 -5828.95266 300.40981 DYNA PROP> 21.09076 -3756.89094 2107.35017 22.35946 1285.13575 DYNA INTERN> 650.65927 942.13952 0.00000 357.01415 321.24304 DYNA EXTERN> -1818.09458 -3760.16957 0.00000 -2521.74449 0.00000 DYNA PRESS> 0.00000 -856.75716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 457200 914.40000 -3779.25040 2049.70226 -5828.95266 300.40981 DYNA PROP> 21.09076 -3761.68997 2107.35017 17.56043 1285.13575 DYNA INTERN> 650.65927 942.13952 0.00000 357.01415 321.24304 DYNA EXTERN> -1818.09458 -3760.16957 0.00000 -2521.74449 0.00000 DYNA PRESS> 0.00000 -856.75716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457200 UPDECI: Nonbond update at step 457220 UPDECI: Nonbond update at step 457240 UPDECI: Nonbond update at step 457260 UPDECI: Nonbond update at step 457280 DYNA> 457300 914.60000 -3778.98445 2064.27183 -5843.25628 302.54517 DYNA PROP> 21.21529 -3757.99315 2121.96877 20.99129 2654.15407 DYNA INTERN> 680.18546 918.09346 0.00000 395.25773 291.10433 DYNA EXTERN> -1873.81150 -3702.71775 0.00000 -2551.36799 0.00000 DYNA PRESS> 0.00000 -1769.43604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457300 UPDECI: Nonbond update at step 457320 UPDECI: Nonbond update at step 457340 UPDECI: Nonbond update at step 457360 UPDECI: Nonbond update at step 457380 DYNA> 457400 914.80000 -3777.88364 2025.54368 -5803.42733 296.86907 DYNA PROP> 21.26634 -3758.00841 2084.39043 19.87524 3168.80473 DYNA INTERN> 666.82520 926.96398 0.00000 381.42964 318.81429 DYNA EXTERN> -1836.58809 -3713.15581 0.00000 -2547.71654 0.00000 DYNA PRESS> 0.00000 -2112.53648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 457400 914.80000 -3777.88364 2025.54368 -5803.42733 296.86907 DYNA PROP> 21.26634 -3757.73797 2084.39043 20.14567 3168.80473 DYNA INTERN> 666.82520 926.96398 0.00000 381.42964 318.81429 DYNA EXTERN> -1836.58809 -3713.15581 0.00000 -2547.71654 0.00000 DYNA PRESS> 0.00000 -2112.53648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457400 UPDECI: Nonbond update at step 457420 UPDECI: Nonbond update at step 457440 UPDECI: Nonbond update at step 457460 UPDECI: Nonbond update at step 457480 DYNA> 457500 915.00000 -3777.93175 2046.14808 -5824.07983 299.88890 DYNA PROP> 21.08616 -3758.09896 2104.36251 19.83279 1929.79272 DYNA INTERN> 643.43022 958.54256 0.00000 378.86043 314.14202 DYNA EXTERN> -1855.90613 -3721.50316 0.00000 -2541.64576 0.00000 DYNA PRESS> 0.00000 -1286.52848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457500 UPDECI: Nonbond update at step 457520 UPDECI: Nonbond update at step 457540 UPDECI: Nonbond update at step 457560 UPDECI: Nonbond update at step 457580 DYNA> 457600 915.20000 -3777.26778 2024.85521 -5802.12299 296.76816 DYNA PROP> 21.39486 -3758.15296 2083.87468 19.11482 1840.90077 DYNA INTERN> 668.01375 957.25296 0.00000 398.61917 298.69210 DYNA EXTERN> -1859.93487 -3718.91103 0.00000 -2545.85507 0.00000 DYNA PRESS> 0.00000 -1227.26718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 457600 915.20000 -3777.26778 2024.85521 -5802.12299 296.76816 DYNA PROP> 21.39486 -3755.59165 2083.87468 21.67613 1840.90077 DYNA INTERN> 668.01375 957.25296 0.00000 398.61917 298.69210 DYNA EXTERN> -1859.93487 -3718.91103 0.00000 -2545.85507 0.00000 DYNA PRESS> 0.00000 -1227.26718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457600 UPDECI: Nonbond update at step 457620 UPDECI: Nonbond update at step 457640 UPDECI: Nonbond update at step 457660 UPDECI: Nonbond update at step 457680 DYNA> 457700 915.40000 -3778.18115 2063.20598 -5841.38713 302.38895 DYNA PROP> 21.14827 -3757.62593 2120.75954 20.55522 1647.91478 DYNA INTERN> 664.33924 922.51533 0.00000 381.51692 285.51853 DYNA EXTERN> -1854.85841 -3707.61865 0.00000 -2532.80009 0.00000 DYNA PRESS> 0.00000 -1098.60986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457700 UPDECI: Nonbond update at step 457720 UPDECI: Nonbond update at step 457740 UPDECI: Nonbond update at step 457760 UPDECI: Nonbond update at step 457780 DYNA> 457800 915.60000 -3777.17357 2075.48185 -5852.65542 304.18814 DYNA PROP> 21.41560 -3758.12949 2134.76791 19.04408 1942.37585 DYNA INTERN> 665.82635 931.25694 0.00000 407.42195 288.01484 DYNA EXTERN> -1888.16207 -3710.02245 0.00000 -2546.99098 0.00000 DYNA PRESS> 0.00000 -1294.91724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 457800 915.60000 -3777.17357 2075.48185 -5852.65542 304.18814 DYNA PROP> 21.41560 -3760.77201 2134.76791 16.40155 1942.37585 DYNA INTERN> 665.82635 931.25694 0.00000 407.42195 288.01484 DYNA EXTERN> -1888.16207 -3710.02245 0.00000 -2546.99098 0.00000 DYNA PRESS> 0.00000 -1294.91724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457800 UPDECI: Nonbond update at step 457820 UPDECI: Nonbond update at step 457840 UPDECI: Nonbond update at step 457860 UPDECI: Nonbond update at step 457880 DYNA> 457900 915.80000 -3777.80269 2015.53261 -5793.33530 295.40182 DYNA PROP> 21.21966 -3758.25983 2074.37025 19.54287 3762.96748 DYNA INTERN> 683.86099 944.71980 0.00000 411.91329 313.85426 DYNA EXTERN> -1858.85824 -3743.64525 0.00000 -2545.18015 0.00000 DYNA PRESS> 0.00000 -2508.64498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 457900 UPDECI: Nonbond update at step 457920 UPDECI: Nonbond update at step 457940 UPDECI: Nonbond update at step 457960 UPDECI: Nonbond update at step 457980 DYNA> 458000 916.00000 -3777.93883 2025.73569 -5803.67452 296.89721 DYNA PROP> 21.01431 -3758.24933 2084.23542 19.68950 1768.27160 DYNA INTERN> 668.84202 938.19494 0.00000 377.91662 309.64701 DYNA EXTERN> -1858.25845 -3699.60931 0.00000 -2540.40735 0.00000 DYNA PRESS> 0.00000 -1178.84773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 916.00000 -3777.47042 2036.22642 -5813.69683 298.43476 AVER PROP> 21.35729 -3757.81930 2095.18169 19.65112 2117.79095 AVER INTERN> 674.91626 938.13100 0.00000 382.97926 302.06391 AVER EXTERN> -1848.52219 -3722.71711 0.00000 -2540.54796 0.00000 AVER PRESS> 0.00000 -1411.86064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 916.00000 1.04534 24.01270 24.62368 3.51937 FLUC PROP> 0.20938 0.48918 23.43148 1.07672 645.67774 FLUC INTERN> 17.32529 19.81355 0.00000 13.78581 12.41577 FLUC EXTERN> 19.66851 20.25330 0.00000 7.93503 0.00000 FLUC PRESS> 0.00000 430.45183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.16329325E-03 -1.16329325E-03 E AT STEP 0 : -3757.2371 -3757.2371 CORR. COEFFICIENT : -0.68648043 -0.68648043 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 458000 916.00000 -3777.93883 2025.73569 -5803.67452 296.89721 DYNA PROP> 21.01431 -3761.11593 2084.23542 16.82290 1768.27160 DYNA INTERN> 668.84202 938.19494 0.00000 377.91662 309.64701 DYNA EXTERN> -1858.25845 -3699.60931 0.00000 -2540.40735 0.00000 DYNA PRESS> 0.00000 -1178.84773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458000 UPDECI: Nonbond update at step 458020 UPDECI: Nonbond update at step 458040 UPDECI: Nonbond update at step 458060 UPDECI: Nonbond update at step 458080 DYNA> 458100 916.20000 -3775.35191 2017.27585 -5792.62776 295.65731 DYNA PROP> 21.67558 -3758.08702 2078.38541 17.26489 2279.37498 DYNA INTERN> 697.95508 970.36308 0.00000 369.30286 324.90229 DYNA EXTERN> -1863.37567 -3753.74744 0.00000 -2538.02796 0.00000 DYNA PRESS> 0.00000 -1519.58332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458100 UPDECI: Nonbond update at step 458120 UPDECI: Nonbond update at step 458140 UPDECI: Nonbond update at step 458160 UPDECI: Nonbond update at step 458180 DYNA> 458200 916.40000 -3777.14761 2060.01039 -5837.15800 301.92060 DYNA PROP> 21.21098 -3757.78376 2118.67561 19.36385 1846.49758 DYNA INTERN> 672.67569 927.67837 0.00000 386.36293 293.84625 DYNA EXTERN> -1864.32490 -3723.67670 0.00000 -2529.71964 0.00000 DYNA PRESS> 0.00000 -1230.99838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 458200 916.40000 -3777.14761 2060.01039 -5837.15800 301.92060 DYNA PROP> 21.21098 -3754.57503 2118.67561 22.57259 1846.49758 DYNA INTERN> 672.67569 927.67837 0.00000 386.36293 293.84625 DYNA EXTERN> -1864.32490 -3723.67670 0.00000 -2529.71964 0.00000 DYNA PRESS> 0.00000 -1230.99838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458200 UPDECI: Nonbond update at step 458220 UPDECI: Nonbond update at step 458240 UPDECI: Nonbond update at step 458260 UPDECI: Nonbond update at step 458280 DYNA> 458300 916.60000 -3776.61621 2058.28205 -5834.89826 301.66729 DYNA PROP> 21.60800 -3757.90439 2117.96345 18.71182 3286.66057 DYNA INTERN> 700.68540 920.77179 0.00000 402.25009 298.48601 DYNA EXTERN> -1857.61245 -3762.77564 0.00000 -2536.70348 0.00000 DYNA PRESS> 0.00000 -2191.10704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458300 UPDECI: Nonbond update at step 458320 UPDECI: Nonbond update at step 458340 UPDECI: Nonbond update at step 458360 UPDECI: Nonbond update at step 458380 DYNA> 458400 916.80000 -3778.13127 2087.69593 -5865.82720 305.97827 DYNA PROP> 21.29548 -3757.12066 2144.99131 21.01061 1714.57035 DYNA INTERN> 705.86382 911.01639 0.00000 369.61359 272.81396 DYNA EXTERN> -1852.63403 -3738.53153 0.00000 -2533.96942 0.00000 DYNA PRESS> 0.00000 -1143.04690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 458400 916.80000 -3778.13127 2087.69593 -5865.82720 305.97827 DYNA PROP> 21.29548 -3755.26942 2144.99131 22.86185 1714.57035 DYNA INTERN> 705.86382 911.01639 0.00000 369.61359 272.81396 DYNA EXTERN> -1852.63403 -3738.53153 0.00000 -2533.96942 0.00000 DYNA PRESS> 0.00000 -1143.04690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458400 UPDECI: Nonbond update at step 458420 UPDECI: Nonbond update at step 458440 UPDECI: Nonbond update at step 458460 UPDECI: Nonbond update at step 458480 DYNA> 458500 917.00000 -3776.19245 2044.84416 -5821.03662 299.69780 DYNA PROP> 21.29022 -3756.57978 2103.10803 19.61267 955.74775 DYNA INTERN> 660.91603 936.01227 0.00000 386.84548 310.00977 DYNA EXTERN> -1850.92371 -3745.90302 0.00000 -2517.99342 0.00000 DYNA PRESS> 0.00000 -637.16517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458500 UPDECI: Nonbond update at step 458520 UPDECI: Nonbond update at step 458540 UPDECI: Nonbond update at step 458560 UPDECI: Nonbond update at step 458580 DYNA> 458600 917.20000 -3774.49993 2011.40271 -5785.90264 294.79653 DYNA PROP> 21.41386 -3756.12161 2071.00329 18.37831 1075.77164 DYNA INTERN> 679.22604 972.06100 0.00000 375.76261 309.59379 DYNA EXTERN> -1851.48034 -3747.91789 0.00000 -2523.14785 0.00000 DYNA PRESS> 0.00000 -717.18109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 458600 917.20000 -3774.49993 2011.40271 -5785.90264 294.79653 DYNA PROP> 21.41386 -3754.88713 2071.00329 19.61280 1075.77164 DYNA INTERN> 679.22604 972.06100 0.00000 375.76261 309.59379 DYNA EXTERN> -1851.48034 -3747.91789 0.00000 -2523.14785 0.00000 DYNA PRESS> 0.00000 -717.18109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458600 UPDECI: Nonbond update at step 458620 UPDECI: Nonbond update at step 458640 UPDECI: Nonbond update at step 458660 UPDECI: Nonbond update at step 458680 DYNA> 458700 917.40000 -3775.68942 2029.93873 -5805.62815 297.51322 DYNA PROP> 21.23931 -3755.75527 2088.14565 19.93415 940.12521 DYNA INTERN> 668.08108 937.56558 0.00000 381.00694 313.29984 DYNA EXTERN> -1814.85300 -3780.61088 0.00000 -2510.11771 0.00000 DYNA PRESS> 0.00000 -626.75014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458700 UPDECI: Nonbond update at step 458720 UPDECI: Nonbond update at step 458740 UPDECI: Nonbond update at step 458760 UPDECI: Nonbond update at step 458780 DYNA> 458800 917.60000 -3775.91419 2050.20186 -5826.11605 300.48304 DYNA PROP> 21.30946 -3756.88794 2109.12389 19.02626 2241.47303 DYNA INTERN> 676.16248 931.35747 0.00000 388.65626 300.69455 DYNA EXTERN> -1883.58940 -3720.14754 0.00000 -2519.24987 0.00000 DYNA PRESS> 0.00000 -1494.31535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 458800 917.60000 -3775.91419 2050.20186 -5826.11605 300.48304 DYNA PROP> 21.30946 -3761.42124 2109.12389 14.49295 2241.47303 DYNA INTERN> 676.16248 931.35747 0.00000 388.65626 300.69455 DYNA EXTERN> -1883.58940 -3720.14754 0.00000 -2519.24987 0.00000 DYNA PRESS> 0.00000 -1494.31535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458800 UPDECI: Nonbond update at step 458820 UPDECI: Nonbond update at step 458840 UPDECI: Nonbond update at step 458860 UPDECI: Nonbond update at step 458880 DYNA> 458900 917.80000 -3776.20367 2075.91235 -5852.11602 304.25124 DYNA PROP> 21.54490 -3757.11118 2135.43511 19.09249 2378.73408 DYNA INTERN> 691.26482 929.66471 0.00000 349.53633 294.22700 DYNA EXTERN> -1847.18770 -3739.43397 0.00000 -2530.18722 0.00000 DYNA PRESS> 0.00000 -1585.82272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 458900 UPDECI: Nonbond update at step 458920 UPDECI: Nonbond update at step 458940 UPDECI: Nonbond update at step 458960 UPDECI: Nonbond update at step 458980 DYNA> 459000 918.00000 -3778.14631 2042.85123 -5820.99754 299.40571 DYNA PROP> 21.02905 -3757.69420 2100.80758 20.45210 3284.88622 DYNA INTERN> 654.73818 944.29199 0.00000 390.85824 296.97854 DYNA EXTERN> -1859.90958 -3708.01639 0.00000 -2539.93851 0.00000 DYNA PRESS> 0.00000 -2189.92415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 918.00000 -3776.65475 2046.25058 -5822.90533 299.90393 AVER PROP> 21.29777 -3757.08432 2104.96122 19.57043 2060.40617 AVER INTERN> 671.89991 944.66845 0.00000 381.77798 301.91001 AVER EXTERN> -1857.31244 -3737.23232 0.00000 -2528.61693 0.00000 AVER PRESS> 0.00000 -1373.60412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 918.00000 1.29639 24.99540 25.56401 3.66339 FLUC PROP> 0.20787 0.76229 24.40034 1.12720 736.26625 FLUC INTERN> 17.58313 21.10404 0.00000 11.88742 12.20686 FLUC EXTERN> 17.24942 20.37159 0.00000 8.62471 0.00000 FLUC PRESS> 0.00000 490.84417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53692988E-03 1.53692988E-03 E AT STEP 0 : -3757.8536 -3757.8536 CORR. COEFFICIENT : 0.58202344 0.58202344 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 459000 918.00000 -3778.14631 2042.85123 -5820.99754 299.40571 DYNA PROP> 21.02905 -3761.61110 2100.80758 16.53521 3284.88622 DYNA INTERN> 654.73818 944.29199 0.00000 390.85824 296.97854 DYNA EXTERN> -1859.90958 -3708.01639 0.00000 -2539.93851 0.00000 DYNA PRESS> 0.00000 -2189.92415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459000 UPDECI: Nonbond update at step 459020 UPDECI: Nonbond update at step 459040 UPDECI: Nonbond update at step 459060 UPDECI: Nonbond update at step 459080 DYNA> 459100 918.20000 -3775.30660 2041.64323 -5816.94983 299.22866 DYNA PROP> 21.51842 -3757.42935 2101.53975 17.87725 1863.07986 DYNA INTERN> 685.56769 922.46649 0.00000 393.81598 302.47244 DYNA EXTERN> -1845.48187 -3739.26665 0.00000 -2536.52391 0.00000 DYNA PRESS> 0.00000 -1242.05324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459100 UPDECI: Nonbond update at step 459120 UPDECI: Nonbond update at step 459140 UPDECI: Nonbond update at step 459160 UPDECI: Nonbond update at step 459180 DYNA> 459200 918.40000 -3778.41821 2085.83520 -5864.25341 305.70555 DYNA PROP> 20.94132 -3756.97833 2142.72992 21.43988 2520.40315 DYNA INTERN> 654.83032 948.32810 0.00000 357.56978 299.92965 DYNA EXTERN> -1867.13117 -3709.77484 0.00000 -2548.00524 0.00000 DYNA PRESS> 0.00000 -1680.26877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 459200 918.40000 -3778.41821 2085.83520 -5864.25341 305.70555 DYNA PROP> 20.94132 -3762.79535 2142.72992 15.62286 2520.40315 DYNA INTERN> 654.83032 948.32810 0.00000 357.56978 299.92965 DYNA EXTERN> -1867.13117 -3709.77484 0.00000 -2548.00524 0.00000 DYNA PRESS> 0.00000 -1680.26877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459200 UPDECI: Nonbond update at step 459220 UPDECI: Nonbond update at step 459240 UPDECI: Nonbond update at step 459260 UPDECI: Nonbond update at step 459280 DYNA> 459300 918.60000 -3777.01624 2056.19743 -5833.21367 301.36176 DYNA PROP> 21.20534 -3756.73834 2113.83224 20.27791 2238.65654 DYNA INTERN> 665.19704 915.01897 0.00000 363.18645 312.63522 DYNA EXTERN> -1833.05553 -3701.31479 0.00000 -2554.88103 0.00000 DYNA PRESS> 0.00000 -1492.43769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459300 UPDECI: Nonbond update at step 459320 UPDECI: Nonbond update at step 459340 UPDECI: Nonbond update at step 459360 UPDECI: Nonbond update at step 459380 DYNA> 459400 918.80000 -3776.24929 2019.55028 -5795.79957 295.99066 DYNA PROP> 21.17929 -3755.83471 2077.03557 20.41459 1163.06750 DYNA INTERN> 683.76581 933.31262 0.00000 389.95942 303.61878 DYNA EXTERN> -1840.81959 -3710.42886 0.00000 -2555.20775 0.00000 DYNA PRESS> 0.00000 -775.37833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 459400 918.80000 -3776.24929 2019.55028 -5795.79957 295.99066 DYNA PROP> 21.17929 -3757.94174 2077.03557 18.30755 1163.06750 DYNA INTERN> 683.76581 933.31262 0.00000 389.95942 303.61878 DYNA EXTERN> -1840.81959 -3710.42886 0.00000 -2555.20775 0.00000 DYNA PRESS> 0.00000 -775.37833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459400 UPDECI: Nonbond update at step 459420 UPDECI: Nonbond update at step 459440 UPDECI: Nonbond update at step 459460 UPDECI: Nonbond update at step 459480 DYNA> 459500 919.00000 -3774.44513 2053.16019 -5827.60532 300.91662 DYNA PROP> 21.70000 -3755.27495 2112.41511 19.17018 2342.14264 DYNA INTERN> 699.06035 925.32794 0.00000 363.68088 288.61403 DYNA EXTERN> -1865.16792 -3700.07203 0.00000 -2539.04857 0.00000 DYNA PRESS> 0.00000 -1561.42843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459500 UPDECI: Nonbond update at step 459520 UPDECI: Nonbond update at step 459540 UPDECI: Nonbond update at step 459560 UPDECI: Nonbond update at step 459580 DYNA> 459600 919.20000 -3774.06696 2061.62506 -5835.69202 302.15725 DYNA PROP> 21.40669 -3754.61868 2121.08559 19.44828 3331.90840 DYNA INTERN> 674.77321 929.99472 0.00000 356.48947 294.77343 DYNA EXTERN> -1836.85296 -3729.34317 0.00000 -2525.52672 0.00000 DYNA PRESS> 0.00000 -2221.27226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 459600 919.20000 -3774.06696 2061.62506 -5835.69202 302.15725 DYNA PROP> 21.40669 -3747.48486 2121.08559 26.58209 3331.90840 DYNA INTERN> 674.77321 929.99472 0.00000 356.48947 294.77343 DYNA EXTERN> -1836.85296 -3729.34317 0.00000 -2525.52672 0.00000 DYNA PRESS> 0.00000 -2221.27226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459600 UPDECI: Nonbond update at step 459620 UPDECI: Nonbond update at step 459640 UPDECI: Nonbond update at step 459660 UPDECI: Nonbond update at step 459680 DYNA> 459700 919.40000 -3775.83175 2053.40472 -5829.23647 300.95246 DYNA PROP> 21.13183 -3754.61389 2110.95688 21.21786 1439.10524 DYNA INTERN> 641.58554 944.41313 0.00000 409.11668 303.10128 DYNA EXTERN> -1884.69531 -3716.45802 0.00000 -2526.29976 0.00000 DYNA PRESS> 0.00000 -959.40349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459700 UPDECI: Nonbond update at step 459720 UPDECI: Nonbond update at step 459740 UPDECI: Nonbond update at step 459760 UPDECI: Nonbond update at step 459780 DYNA> 459800 919.60000 -3773.12052 2032.47105 -5805.59157 297.88436 DYNA PROP> 21.80742 -3755.10611 2093.23737 18.01441 2613.76372 DYNA INTERN> 712.11747 961.87375 0.00000 372.05389 301.25938 DYNA EXTERN> -1910.47161 -3723.44507 0.00000 -2518.97938 0.00000 DYNA PRESS> 0.00000 -1742.50915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 459800 919.60000 -3773.12052 2032.47105 -5805.59157 297.88436 DYNA PROP> 21.80742 -3752.26443 2093.23737 20.85609 2613.76372 DYNA INTERN> 712.11747 961.87375 0.00000 372.05389 301.25938 DYNA EXTERN> -1910.47161 -3723.44507 0.00000 -2518.97938 0.00000 DYNA PRESS> 0.00000 -1742.50915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459800 UPDECI: Nonbond update at step 459820 UPDECI: Nonbond update at step 459840 UPDECI: Nonbond update at step 459860 UPDECI: Nonbond update at step 459880 DYNA> 459900 919.80000 -3774.26903 2056.73745 -5831.00649 301.44091 DYNA PROP> 21.45300 -3754.31925 2115.81833 19.94979 1897.48230 DYNA INTERN> 673.18513 924.77214 0.00000 348.49202 314.52505 DYNA EXTERN> -1835.40070 -3759.32982 0.00000 -2497.25031 0.00000 DYNA PRESS> 0.00000 -1264.98820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 459900 UPDECI: Nonbond update at step 459920 UPDECI: Nonbond update at step 459940 UPDECI: Nonbond update at step 459960 UPDECI: Nonbond update at step 459980 DYNA> 460000 920.00000 -3775.57646 2061.08353 -5836.65999 302.07788 DYNA PROP> 21.27874 -3754.42225 2119.22591 21.15421 605.42707 DYNA INTERN> 668.84556 924.63301 0.00000 428.01053 304.68459 DYNA EXTERN> -1896.49318 -3765.88797 0.00000 -2500.45252 0.00000 DYNA PRESS> 0.00000 -403.61804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 920.00000 -3775.22060 2046.73954 -5821.96014 299.97559 AVER PROP> 21.35587 -3755.60568 2105.58844 19.61492 2141.16679 AVER INTERN> 674.26977 938.91275 0.00000 378.54785 303.69348 AVER EXTERN> -1860.24149 -3725.60825 0.00000 -2531.53425 0.00000 AVER PRESS> 0.00000 -1427.44453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 920.00000 1.62743 26.80146 27.39017 3.92809 FLUC PROP> 0.24627 1.17992 26.21353 1.33184 799.38639 FLUC INTERN> 18.89247 20.84862 0.00000 14.62146 12.40109 FLUC EXTERN> 22.71948 17.19989 0.00000 18.56067 0.00000 FLUC PRESS> 0.00000 532.92426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.85513239E-03 3.85513239E-03 E AT STEP 0 : -3757.5352 -3757.5352 CORR. COEFFICIENT : 0.94318049 0.94318049 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 460000 920.00000 -3775.57646 2061.08353 -5836.65999 302.07788 DYNA PROP> 21.27874 -3760.36686 2119.22591 15.20960 605.42707 DYNA INTERN> 668.84556 924.63301 0.00000 428.01053 304.68459 DYNA EXTERN> -1896.49318 -3765.88797 0.00000 -2500.45252 0.00000 DYNA PRESS> 0.00000 -403.61804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460000 UPDECI: Nonbond update at step 460020 UPDECI: Nonbond update at step 460040 UPDECI: Nonbond update at step 460060 UPDECI: Nonbond update at step 460080 DYNA> 460100 920.20000 -3772.60759 2042.72447 -5815.33206 299.38713 DYNA PROP> 21.60946 -3754.05195 2102.90838 18.55564 2028.58870 DYNA INTERN> 702.57977 919.62864 0.00000 392.29604 307.94897 DYNA EXTERN> -1883.82877 -3738.82829 0.00000 -2515.12842 0.00000 DYNA PRESS> 0.00000 -1352.39246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460100 UPDECI: Nonbond update at step 460120 UPDECI: Nonbond update at step 460140 UPDECI: Nonbond update at step 460160 UPDECI: Nonbond update at step 460180 DYNA> 460200 920.40000 -3774.34639 2071.46510 -5845.81149 303.59943 DYNA PROP> 21.42453 -3754.16289 2130.22737 20.18350 1812.06143 DYNA INTERN> 688.51199 953.07616 0.00000 365.19236 288.46526 DYNA EXTERN> -1876.14248 -3743.26663 0.00000 -2521.64817 0.00000 DYNA PRESS> 0.00000 -1208.04095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99248 OLD TEMPERATURE - 303.5994 NEW TEMPERATURE - 299.0484 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608940E-02 -1.12755507E-02 52.640547 VELOCITY : -1.49935073E-15 7.59625672E-14 1.25443365E-04 ANGULAR MOMENTUM : 2.82360425E-02 -16.910853 2.19203953E-08 KINETIC ENERGY : 2.22981809E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 460200 920.40000 -3805.39839 2040.41310 -5845.81149 299.04837 DYNA PROP> 21.42453 -3785.80758 2099.16745 19.59081 1808.19551 DYNA INTERN> 688.51199 953.07616 0.00000 365.19236 288.46526 DYNA EXTERN> -1876.14248 -3743.26663 0.00000 -2521.64817 0.00000 DYNA PRESS> 0.00000 -1205.46367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460200 UPDECI: Nonbond update at step 460220 UPDECI: Nonbond update at step 460240 UPDECI: Nonbond update at step 460260 UPDECI: Nonbond update at step 460280 DYNA> 460300 920.60000 -3805.17572 2063.94012 -5869.11585 302.49655 DYNA PROP> 21.32083 -3786.35430 2122.84402 18.82142 522.82298 DYNA INTERN> 632.78003 917.98809 0.00000 380.59613 292.82253 DYNA EXTERN> -1841.78638 -3730.78462 0.00000 -2520.73163 0.00000 DYNA PRESS> 0.00000 -348.54865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460300 UPDECI: Nonbond update at step 460320 UPDECI: Nonbond update at step 460340 UPDECI: Nonbond update at step 460360 UPDECI: Nonbond update at step 460380 DYNA> 460400 920.80000 -3808.41697 2069.80902 -5878.22600 303.35671 DYNA PROP> 21.05318 -3786.71406 2126.60555 21.70291 2519.13029 DYNA INTERN> 647.28395 904.84381 0.00000 377.11610 300.99750 DYNA EXTERN> -1843.38235 -3727.11287 0.00000 -2537.97214 0.00000 DYNA PRESS> 0.00000 -1679.42020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 460400 920.80000 -3808.41697 2069.80902 -5878.22600 303.35671 DYNA PROP> 21.05318 -3784.83643 2126.60555 23.58055 2519.13029 DYNA INTERN> 647.28395 904.84381 0.00000 377.11610 300.99750 DYNA EXTERN> -1843.38235 -3727.11287 0.00000 -2537.97214 0.00000 DYNA PRESS> 0.00000 -1679.42020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460400 UPDECI: Nonbond update at step 460420 UPDECI: Nonbond update at step 460440 UPDECI: Nonbond update at step 460460 UPDECI: Nonbond update at step 460480 DYNA> 460500 921.00000 -3806.92641 2021.11909 -5828.04549 296.22059 DYNA PROP> 21.23770 -3787.73921 2079.31110 19.18720 1060.00798 DYNA INTERN> 674.39684 922.66458 0.00000 374.80287 293.24592 DYNA EXTERN> -1797.54004 -3757.67838 0.00000 -2537.93728 0.00000 DYNA PRESS> 0.00000 -706.67198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460500 UPDECI: Nonbond update at step 460520 UPDECI: Nonbond update at step 460540 UPDECI: Nonbond update at step 460560 UPDECI: Nonbond update at step 460580 DYNA> 460600 921.20000 -3806.77499 1968.72165 -5775.49665 288.54108 DYNA PROP> 21.53106 -3788.29598 2028.00537 18.47902 2919.11774 DYNA INTERN> 686.76761 967.68663 0.00000 396.14692 297.48415 DYNA EXTERN> -1831.84381 -3749.73486 0.00000 -2542.00328 0.00000 DYNA PRESS> 0.00000 -1946.07849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 460600 921.20000 -3806.77499 1968.72165 -5775.49665 288.54108 DYNA PROP> 21.53106 -3791.86121 2028.00537 14.91378 2919.11774 DYNA INTERN> 686.76761 967.68663 0.00000 396.14692 297.48415 DYNA EXTERN> -1831.84381 -3749.73486 0.00000 -2542.00328 0.00000 DYNA PRESS> 0.00000 -1946.07849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460600 UPDECI: Nonbond update at step 460620 UPDECI: Nonbond update at step 460640 UPDECI: Nonbond update at step 460660 UPDECI: Nonbond update at step 460680 DYNA> 460700 921.40000 -3806.72834 2005.41921 -5812.14756 293.91957 DYNA PROP> 21.29110 -3787.59000 2063.24623 19.13835 1896.76310 DYNA INTERN> 675.89537 904.10525 0.00000 406.63519 308.45960 DYNA EXTERN> -1829.07504 -3736.98518 0.00000 -2541.18275 0.00000 DYNA PRESS> 0.00000 -1264.50873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460700 UPDECI: Nonbond update at step 460720 UPDECI: Nonbond update at step 460740 UPDECI: Nonbond update at step 460760 UPDECI: Nonbond update at step 460780 DYNA> 460800 921.60000 -3808.43596 2027.44765 -5835.88361 297.14812 DYNA PROP> 21.05901 -3787.30169 2083.86440 21.13428 3625.80732 DYNA INTERN> 696.71876 924.75525 0.00000 368.34658 316.67199 DYNA EXTERN> -1858.42031 -3733.44049 0.00000 -2550.51539 0.00000 DYNA PRESS> 0.00000 -2417.20488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 460800 921.60000 -3808.43596 2027.44765 -5835.88361 297.14812 DYNA PROP> 21.05901 -3786.50454 2083.86440 21.93142 3625.80732 DYNA INTERN> 696.71876 924.75525 0.00000 368.34658 316.67199 DYNA EXTERN> -1858.42031 -3733.44049 0.00000 -2550.51539 0.00000 DYNA PRESS> 0.00000 -2417.20488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460800 UPDECI: Nonbond update at step 460820 UPDECI: Nonbond update at step 460840 UPDECI: Nonbond update at step 460860 UPDECI: Nonbond update at step 460880 DYNA> 460900 921.80000 -3805.83444 2050.10379 -5855.93823 300.46866 DYNA PROP> 21.36385 -3786.41826 2108.79612 19.41619 1267.77720 DYNA INTERN> 683.00156 944.60419 0.00000 355.11023 291.31853 DYNA EXTERN> -1873.15225 -3721.47320 0.00000 -2535.34728 0.00000 DYNA PRESS> 0.00000 -845.18480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460900 UPDECI: Nonbond update at step 460920 UPDECI: Nonbond update at step 460940 UPDECI: Nonbond update at step 460960 UPDECI: Nonbond update at step 460980 DYNA> 461000 922.00000 -3807.57828 2105.94933 -5913.52761 308.65353 DYNA PROP> 21.06647 -3784.72571 2161.86278 22.85257 3121.39368 DYNA INTERN> 670.69006 877.36851 0.00000 387.36651 307.08291 DYNA EXTERN> -1884.23674 -3752.97917 0.00000 -2518.81970 0.00000 DYNA PRESS> 0.00000 -2080.92912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 922.00000 -3799.93438 2035.13640 -5835.07078 298.27500 AVER PROP> 21.35726 -3780.44414 2093.59387 19.49024 2095.70586 AVER INTERN> 671.05649 942.84277 0.00000 373.64365 301.70610 AVER EXTERN> -1854.46015 -3738.81554 0.00000 -2531.04408 0.00000 AVER PRESS> 0.00000 -1397.13724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 922.00000 13.03579 29.44745 26.67540 4.31590 FLUC PROP> 0.23339 13.13953 29.15638 1.19904 802.18413 FLUC INTERN> 18.01689 22.10817 0.00000 18.07744 11.27980 FLUC EXTERN> 23.66276 16.99632 0.00000 13.52122 0.00000 FLUC PRESS> 0.00000 534.78942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.13883009E-02 -3.13883009E-02 E AT STEP 0 : -3764.7343 -3764.7343 CORR. COEFFICIENT : -0.68960006 -0.68960006 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 461000 922.00000 -3807.57828 2105.94933 -5913.52761 308.65353 DYNA PROP> 21.06647 -3783.00800 2161.86278 24.57028 3121.39368 DYNA INTERN> 670.69006 877.36851 0.00000 387.36651 307.08291 DYNA EXTERN> -1884.23674 -3752.97917 0.00000 -2518.81970 0.00000 DYNA PRESS> 0.00000 -2080.92912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461000 UPDECI: Nonbond update at step 461020 UPDECI: Nonbond update at step 461040 UPDECI: Nonbond update at step 461060 UPDECI: Nonbond update at step 461080 DYNA> 461100 922.20000 -3804.40586 2049.59667 -5854.00253 300.39434 DYNA PROP> 21.39403 -3785.10765 2108.28207 19.29821 2451.40300 DYNA INTERN> 689.15792 915.06323 0.00000 352.84054 327.32021 DYNA EXTERN> -1860.03751 -3752.47460 0.00000 -2525.87232 0.00000 DYNA PRESS> 0.00000 -1634.26867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461100 UPDECI: Nonbond update at step 461120 UPDECI: Nonbond update at step 461140 UPDECI: Nonbond update at step 461160 UPDECI: Nonbond update at step 461180 DYNA> 461200 922.40000 -3805.59518 2068.27366 -5873.86883 303.13169 DYNA PROP> 21.13299 -3785.08744 2125.94521 20.50773 1814.71992 DYNA INTERN> 652.96446 916.23529 0.00000 350.22794 293.18575 DYNA EXTERN> -1832.03995 -3738.40382 0.00000 -2516.03851 0.00000 DYNA PRESS> 0.00000 -1209.81328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 461200 922.40000 -3805.59518 2068.27366 -5873.86883 303.13169 DYNA PROP> 21.13299 -3786.83874 2125.94521 18.75644 1814.71992 DYNA INTERN> 652.96446 916.23529 0.00000 350.22794 293.18575 DYNA EXTERN> -1832.03995 -3738.40382 0.00000 -2516.03851 0.00000 DYNA PRESS> 0.00000 -1209.81328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461200 UPDECI: Nonbond update at step 461220 UPDECI: Nonbond update at step 461240 UPDECI: Nonbond update at step 461260 UPDECI: Nonbond update at step 461280 DYNA> 461300 922.60000 -3806.00279 2046.07486 -5852.07765 299.87817 DYNA PROP> 21.16850 -3785.78064 2103.53003 20.22215 3450.57465 DYNA INTERN> 673.18946 949.71862 0.00000 375.08255 309.30905 DYNA EXTERN> -1878.20388 -3749.68614 0.00000 -2531.48730 0.00000 DYNA PRESS> 0.00000 -2300.38310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461300 UPDECI: Nonbond update at step 461320 UPDECI: Nonbond update at step 461340 UPDECI: Nonbond update at step 461360 UPDECI: Nonbond update at step 461380 DYNA> 461400 922.80000 -3806.05885 2025.77387 -5831.83272 296.90281 DYNA PROP> 21.27734 -3786.05010 2083.79116 20.00875 3625.42123 DYNA INTERN> 671.12471 966.08272 0.00000 406.59502 287.43814 DYNA EXTERN> -1886.73804 -3752.84066 0.00000 -2523.49460 0.00000 DYNA PRESS> 0.00000 -2416.94749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 461400 922.80000 -3806.05885 2025.77387 -5831.83272 296.90281 DYNA PROP> 21.27734 -3790.17459 2083.79116 15.88426 3625.42123 DYNA INTERN> 671.12471 966.08272 0.00000 406.59502 287.43814 DYNA EXTERN> -1886.73804 -3752.84066 0.00000 -2523.49460 0.00000 DYNA PRESS> 0.00000 -2416.94749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461400 UPDECI: Nonbond update at step 461420 UPDECI: Nonbond update at step 461440 UPDECI: Nonbond update at step 461460 UPDECI: Nonbond update at step 461480 DYNA> 461500 923.00000 -3805.74691 2061.45488 -5867.20180 302.13231 DYNA PROP> 21.23005 -3785.45313 2119.07159 20.29378 1055.27495 DYNA INTERN> 632.59823 948.61928 0.00000 366.06810 313.33899 DYNA EXTERN> -1873.99491 -3741.22313 0.00000 -2512.60836 0.00000 DYNA PRESS> 0.00000 -703.51663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461500 UPDECI: Nonbond update at step 461520 UPDECI: Nonbond update at step 461540 UPDECI: Nonbond update at step 461560 UPDECI: Nonbond update at step 461580 DYNA> 461600 923.20000 -3804.30859 2074.23553 -5878.54413 304.00548 DYNA PROP> 21.42695 -3784.73627 2132.82560 19.57232 2220.65206 DYNA INTERN> 686.78613 934.70367 0.00000 377.73320 295.11412 DYNA EXTERN> -1869.87062 -3787.36718 0.00000 -2515.64345 0.00000 DYNA PRESS> 0.00000 -1480.43471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 461600 923.20000 -3804.30859 2074.23553 -5878.54413 304.00548 DYNA PROP> 21.42695 -3783.26141 2132.82560 21.04718 2220.65206 DYNA INTERN> 686.78613 934.70367 0.00000 377.73320 295.11412 DYNA EXTERN> -1869.87062 -3787.36718 0.00000 -2515.64345 0.00000 DYNA PRESS> 0.00000 -1480.43471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461600 UPDECI: Nonbond update at step 461620 UPDECI: Nonbond update at step 461640 UPDECI: Nonbond update at step 461660 UPDECI: Nonbond update at step 461680 DYNA> 461700 923.40000 -3802.80891 1978.61172 -5781.42063 289.99060 DYNA PROP> 21.74845 -3785.03508 2039.24796 17.77383 2070.10061 DYNA INTERN> 679.91224 941.61577 0.00000 403.34735 323.39205 DYNA EXTERN> -1870.44022 -3735.79635 0.00000 -2523.45146 0.00000 DYNA PRESS> 0.00000 -1380.06708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461700 UPDECI: Nonbond update at step 461720 UPDECI: Nonbond update at step 461740 UPDECI: Nonbond update at step 461760 UPDECI: Nonbond update at step 461780 DYNA> 461800 923.60000 -3804.06218 2033.59719 -5837.65937 298.04941 DYNA PROP> 21.24908 -3784.56735 2092.46805 19.49483 1729.50554 DYNA INTERN> 664.26370 970.95917 0.00000 372.01063 298.81957 DYNA EXTERN> -1884.16897 -3725.24364 0.00000 -2534.29984 0.00000 DYNA PRESS> 0.00000 -1153.00369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 461800 923.60000 -3804.06218 2033.59719 -5837.65937 298.04941 DYNA PROP> 21.24908 -3786.03695 2092.46805 18.02523 1729.50554 DYNA INTERN> 664.26370 970.95917 0.00000 372.01063 298.81957 DYNA EXTERN> -1884.16897 -3725.24364 0.00000 -2534.29984 0.00000 DYNA PRESS> 0.00000 -1153.00369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461800 UPDECI: Nonbond update at step 461820 UPDECI: Nonbond update at step 461840 UPDECI: Nonbond update at step 461860 UPDECI: Nonbond update at step 461880 DYNA> 461900 923.80000 -3803.27456 2024.43453 -5827.70909 296.70651 DYNA PROP> 21.48911 -3784.75425 2084.46257 18.52031 2824.30515 DYNA INTERN> 674.12565 952.13841 0.00000 380.99023 303.05551 DYNA EXTERN> -1858.15202 -3748.05908 0.00000 -2531.80780 0.00000 DYNA PRESS> 0.00000 -1882.87010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 461900 UPDECI: Nonbond update at step 461920 UPDECI: Nonbond update at step 461940 UPDECI: Nonbond update at step 461960 UPDECI: Nonbond update at step 461980 DYNA> 462000 924.00000 -3804.87250 2025.98762 -5830.86012 296.93413 DYNA PROP> 21.35096 -3785.11050 2084.90242 19.76200 3182.13860 DYNA INTERN> 693.78736 945.34933 0.00000 381.64247 306.06192 DYNA EXTERN> -1853.35125 -3782.04697 0.00000 -2522.30298 0.00000 DYNA PRESS> 0.00000 -2121.42573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 924.00000 -3804.62980 2038.67160 -5843.30140 298.79313 AVER PROP> 21.39029 -3785.08069 2097.33135 19.54911 2075.78362 AVER INTERN> 669.86187 939.29451 0.00000 381.85229 302.95913 AVER EXTERN> -1865.78239 -3748.20126 0.00000 -2523.28555 0.00000 AVER PRESS> 0.00000 -1383.85575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 924.00000 1.06338 23.73149 24.32997 3.47815 FLUC PROP> 0.20538 0.46793 23.14563 1.07954 692.72590 FLUC INTERN> 17.48938 20.66889 0.00000 13.02439 11.16098 FLUC EXTERN> 18.43675 21.40078 0.00000 7.64421 0.00000 FLUC PRESS> 0.00000 461.81727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.82304813E-04 7.82304813E-04 E AT STEP 0 : -3785.4722 -3785.4722 CORR. COEFFICIENT : 0.48261672 0.48261672 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 462000 924.00000 -3804.87250 2025.98762 -5830.86012 296.93413 DYNA PROP> 21.35096 -3786.02090 2084.90242 18.85160 3182.13860 DYNA INTERN> 693.78736 945.34933 0.00000 381.64247 306.06192 DYNA EXTERN> -1853.35125 -3782.04697 0.00000 -2522.30298 0.00000 DYNA PRESS> 0.00000 -2121.42573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462000 UPDECI: Nonbond update at step 462020 UPDECI: Nonbond update at step 462040 UPDECI: Nonbond update at step 462060 UPDECI: Nonbond update at step 462080 DYNA> 462100 924.20000 -3803.03895 2028.19124 -5831.23018 297.25710 DYNA PROP> 21.63149 -3785.29747 2088.53268 17.74147 571.25230 DYNA INTERN> 663.56006 914.97966 0.00000 407.26611 301.02114 DYNA EXTERN> -1834.32500 -3773.78656 0.00000 -2509.94560 0.00000 DYNA PRESS> 0.00000 -380.83487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462100 UPDECI: Nonbond update at step 462120 UPDECI: Nonbond update at step 462140 UPDECI: Nonbond update at step 462160 UPDECI: Nonbond update at step 462180 DYNA> 462200 924.40000 -3804.44884 2051.28187 -5855.73072 300.64133 DYNA PROP> 21.38395 -3785.15421 2109.98106 19.29464 1187.23643 DYNA INTERN> 673.19942 892.58325 0.00000 408.51052 288.63087 DYNA EXTERN> -1862.33742 -3736.46394 0.00000 -2519.85340 0.00000 DYNA PRESS> 0.00000 -791.49095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 462200 924.40000 -3804.44884 2051.28187 -5855.73072 300.64133 DYNA PROP> 21.38395 -3778.74464 2109.98106 25.70420 1187.23643 DYNA INTERN> 673.19942 892.58325 0.00000 408.51052 288.63087 DYNA EXTERN> -1862.33742 -3736.46394 0.00000 -2519.85340 0.00000 DYNA PRESS> 0.00000 -791.49095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462200 UPDECI: Nonbond update at step 462220 UPDECI: Nonbond update at step 462240 UPDECI: Nonbond update at step 462260 UPDECI: Nonbond update at step 462280 DYNA> 462300 924.60000 -3803.96461 2020.54858 -5824.51319 296.13697 DYNA PROP> 21.38724 -3784.63432 2079.01794 19.33029 1336.66400 DYNA INTERN> 664.97825 950.25855 0.00000 380.82370 310.25633 DYNA EXTERN> -1880.62403 -3717.80943 0.00000 -2532.39656 0.00000 DYNA PRESS> 0.00000 -891.10934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462300 UPDECI: Nonbond update at step 462320 UPDECI: Nonbond update at step 462340 UPDECI: Nonbond update at step 462360 UPDECI: Nonbond update at step 462380 DYNA> 462400 924.80000 -3802.88037 2013.48196 -5816.36233 295.10127 DYNA PROP> 21.44653 -3784.36575 2072.60426 18.51462 3011.80942 DYNA INTERN> 697.34591 951.51690 0.00000 387.60827 283.79547 DYNA EXTERN> -1880.13146 -3728.81042 0.00000 -2527.68700 0.00000 DYNA PRESS> 0.00000 -2007.87295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 462400 924.80000 -3802.88037 2013.48196 -5816.36233 295.10127 DYNA PROP> 21.44653 -3789.59930 2072.60426 13.28107 3011.80942 DYNA INTERN> 697.34591 951.51690 0.00000 387.60827 283.79547 DYNA EXTERN> -1880.13146 -3728.81042 0.00000 -2527.68700 0.00000 DYNA PRESS> 0.00000 -2007.87295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462400 UPDECI: Nonbond update at step 462420 UPDECI: Nonbond update at step 462440 UPDECI: Nonbond update at step 462460 UPDECI: Nonbond update at step 462480 DYNA> 462500 925.00000 -3802.89692 2014.84980 -5817.74672 295.30174 DYNA PROP> 21.38373 -3783.98338 2073.54874 18.91354 1647.15914 DYNA INTERN> 658.03712 963.23623 0.00000 358.55762 293.86663 DYNA EXTERN> -1878.99635 -3689.12054 0.00000 -2523.32742 0.00000 DYNA PRESS> 0.00000 -1098.10609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462500 UPDECI: Nonbond update at step 462520 UPDECI: Nonbond update at step 462540 UPDECI: Nonbond update at step 462560 UPDECI: Nonbond update at step 462580 DYNA> 462600 925.20000 -3803.40208 1991.36826 -5794.77033 291.86023 DYNA PROP> 21.09033 -3784.31463 2049.82958 19.08745 1965.06547 DYNA INTERN> 639.14928 965.80933 0.00000 403.32907 314.03761 DYNA EXTERN> -1852.50010 -3725.98286 0.00000 -2538.61266 0.00000 DYNA PRESS> 0.00000 -1310.04364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 462600 925.20000 -3803.40208 1991.36826 -5794.77033 291.86023 DYNA PROP> 21.09033 -3782.93895 2049.82958 20.46313 1965.06547 DYNA INTERN> 639.14928 965.80933 0.00000 403.32907 314.03761 DYNA EXTERN> -1852.50010 -3725.98286 0.00000 -2538.61266 0.00000 DYNA PRESS> 0.00000 -1310.04364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462600 UPDECI: Nonbond update at step 462620 UPDECI: Nonbond update at step 462640 UPDECI: Nonbond update at step 462660 UPDECI: Nonbond update at step 462680 DYNA> 462700 925.40000 -3805.29950 2039.98168 -5845.28118 298.98514 DYNA PROP> 21.14778 -3785.21725 2097.90658 20.08225 2448.35456 DYNA INTERN> 670.36474 939.43178 0.00000 384.81464 296.66830 DYNA EXTERN> -1871.38000 -3734.14926 0.00000 -2531.03137 0.00000 DYNA PRESS> 0.00000 -1632.23637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462700 UPDECI: Nonbond update at step 462720 UPDECI: Nonbond update at step 462740 UPDECI: Nonbond update at step 462760 UPDECI: Nonbond update at step 462780 DYNA> 462800 925.60000 -3806.24885 2039.15117 -5845.40002 298.86342 DYNA PROP> 21.00830 -3785.44739 2096.58374 20.80145 3221.71910 DYNA INTERN> 652.54507 943.84374 0.00000 399.55670 302.66935 DYNA EXTERN> -1873.73061 -3722.28443 0.00000 -2547.99983 0.00000 DYNA PRESS> 0.00000 -2147.81273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 462800 925.60000 -3806.24885 2039.15117 -5845.40002 298.86342 DYNA PROP> 21.00830 -3790.88131 2096.58374 15.36754 3221.71910 DYNA INTERN> 652.54507 943.84374 0.00000 399.55670 302.66935 DYNA EXTERN> -1873.73061 -3722.28443 0.00000 -2547.99983 0.00000 DYNA PRESS> 0.00000 -2147.81273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462800 UPDECI: Nonbond update at step 462820 UPDECI: Nonbond update at step 462840 UPDECI: Nonbond update at step 462860 UPDECI: Nonbond update at step 462880 DYNA> 462900 925.80000 -3804.60394 2021.44187 -5826.04581 296.26790 DYNA PROP> 21.41372 -3785.78478 2080.40298 18.81916 991.50488 DYNA INTERN> 682.14813 933.55888 0.00000 375.39720 300.34943 DYNA EXTERN> -1867.49394 -3707.36802 0.00000 -2542.63748 0.00000 DYNA PRESS> 0.00000 -661.00326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 462900 UPDECI: Nonbond update at step 462920 UPDECI: Nonbond update at step 462940 UPDECI: Nonbond update at step 462960 UPDECI: Nonbond update at step 462980 DYNA> 463000 926.00000 -3803.44492 2041.69943 -5845.14434 299.23690 DYNA PROP> 21.53862 -3785.61622 2101.47779 17.82870 1772.09847 DYNA INTERN> 685.41245 921.36867 0.00000 374.97734 297.81295 DYNA EXTERN> -1851.91999 -3719.79195 0.00000 -2553.00380 0.00000 DYNA PRESS> 0.00000 -1181.39898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 926.00000 -3804.31593 2031.54697 -5835.86290 297.74893 AVER PROP> 21.31660 -3784.83476 2089.99200 19.48117 2115.50553 AVER INTERN> 669.26546 935.27017 0.00000 385.26571 299.01036 AVER EXTERN> -1859.77155 -3733.63659 0.00000 -2531.26647 0.00000 AVER PRESS> 0.00000 -1410.33702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 926.00000 1.13522 23.94033 24.51443 3.50876 FLUC PROP> 0.21594 0.49154 23.35028 1.09360 831.38616 FLUC INTERN> 18.51828 22.53030 0.00000 13.08697 12.49927 FLUC EXTERN> 18.27301 22.63885 0.00000 10.90122 0.00000 FLUC PRESS> 0.00000 554.25744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.42633531E-04 -5.42633531E-04 E AT STEP 0 : -3784.5632 -3784.5632 CORR. COEFFICIENT : -0.31868460 -0.31868460 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 463000 926.00000 -3803.44492 2041.69943 -5845.14434 299.23690 DYNA PROP> 21.53862 -3783.54697 2101.47779 19.89795 1772.09847 DYNA INTERN> 685.41245 921.36867 0.00000 374.97734 297.81295 DYNA EXTERN> -1851.91999 -3719.79195 0.00000 -2553.00380 0.00000 DYNA PRESS> 0.00000 -1181.39898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463000 UPDECI: Nonbond update at step 463020 UPDECI: Nonbond update at step 463040 UPDECI: Nonbond update at step 463060 UPDECI: Nonbond update at step 463080 DYNA> 463100 926.20000 -3805.33611 2029.34822 -5834.68433 297.42667 DYNA PROP> 20.86813 -3784.00754 2085.70270 21.32857 2824.44348 DYNA INTERN> 677.98031 895.75549 0.00000 385.45141 301.85660 DYNA EXTERN> -1837.85757 -3718.34484 0.00000 -2539.52572 0.00000 DYNA PRESS> 0.00000 -1882.96232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463100 UPDECI: Nonbond update at step 463120 UPDECI: Nonbond update at step 463140 UPDECI: Nonbond update at step 463160 UPDECI: Nonbond update at step 463180 DYNA> 463200 926.40000 -3804.03542 2039.63137 -5843.66678 298.93380 DYNA PROP> 21.02048 -3783.70301 2096.96286 20.33241 3280.19474 DYNA INTERN> 645.23633 912.15972 0.00000 384.68414 304.28076 DYNA EXTERN> -1843.02996 -3714.00581 0.00000 -2532.99195 0.00000 DYNA PRESS> 0.00000 -2186.79650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 463200 926.40000 -3804.03542 2039.63137 -5843.66678 298.93380 DYNA PROP> 21.02048 -3788.68042 2096.96286 15.35500 3280.19474 DYNA INTERN> 645.23633 912.15972 0.00000 384.68414 304.28076 DYNA EXTERN> -1843.02996 -3714.00581 0.00000 -2532.99195 0.00000 DYNA PRESS> 0.00000 -2186.79650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463200 UPDECI: Nonbond update at step 463220 UPDECI: Nonbond update at step 463240 UPDECI: Nonbond update at step 463260 UPDECI: Nonbond update at step 463280 DYNA> 463300 926.60000 -3801.61426 2012.05875 -5813.67301 294.89268 DYNA PROP> 21.38225 -3783.66225 2071.26139 17.95200 2276.07455 DYNA INTERN> 665.31536 963.79912 0.00000 393.24683 293.29930 DYNA EXTERN> -1867.14048 -3738.29641 0.00000 -2523.89673 0.00000 DYNA PRESS> 0.00000 -1517.38303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463300 UPDECI: Nonbond update at step 463320 UPDECI: Nonbond update at step 463340 UPDECI: Nonbond update at step 463360 UPDECI: Nonbond update at step 463380 DYNA> 463400 926.80000 -3802.78225 2038.58632 -5841.36857 298.78063 DYNA PROP> 21.29491 -3783.66951 2096.55840 19.11275 1709.82197 DYNA INTERN> 674.63930 952.30899 0.00000 376.69334 306.70760 DYNA EXTERN> -1895.75255 -3743.81213 0.00000 -2512.15311 0.00000 DYNA PRESS> 0.00000 -1139.88132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 463400 926.80000 -3802.78225 2038.58632 -5841.36857 298.78063 DYNA PROP> 21.29491 -3782.20309 2096.55840 20.57916 1709.82197 DYNA INTERN> 674.63930 952.30899 0.00000 376.69334 306.70760 DYNA EXTERN> -1895.75255 -3743.81213 0.00000 -2512.15311 0.00000 DYNA PRESS> 0.00000 -1139.88132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463400 UPDECI: Nonbond update at step 463420 UPDECI: Nonbond update at step 463440 UPDECI: Nonbond update at step 463460 UPDECI: Nonbond update at step 463480 DYNA> 463500 927.00000 -3800.21134 2018.07460 -5818.28594 295.77438 DYNA PROP> 21.61489 -3782.52702 2077.64233 17.68431 3266.12684 DYNA INTERN> 695.65421 951.85788 0.00000 387.17243 306.54827 DYNA EXTERN> -1899.89765 -3758.58258 0.00000 -2501.03850 0.00000 DYNA PRESS> 0.00000 -2177.41789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463500 UPDECI: Nonbond update at step 463520 UPDECI: Nonbond update at step 463540 UPDECI: Nonbond update at step 463560 UPDECI: Nonbond update at step 463580 DYNA> 463600 927.20000 -3801.25605 2017.77746 -5819.03351 295.73083 DYNA PROP> 21.34756 -3782.95429 2076.78337 18.30176 1103.22511 DYNA INTERN> 659.65124 964.44881 0.00000 385.70078 292.68047 DYNA EXTERN> -1885.23478 -3733.79474 0.00000 -2502.48528 0.00000 DYNA PRESS> 0.00000 -735.48341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 463600 927.20000 -3801.25605 2017.77746 -5819.03351 295.73083 DYNA PROP> 21.34756 -3779.84729 2076.78337 21.40877 1103.22511 DYNA INTERN> 659.65124 964.44881 0.00000 385.70078 292.68047 DYNA EXTERN> -1885.23478 -3733.79474 0.00000 -2502.48528 0.00000 DYNA PRESS> 0.00000 -735.48341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463600 UPDECI: Nonbond update at step 463620 UPDECI: Nonbond update at step 463640 UPDECI: Nonbond update at step 463660 UPDECI: Nonbond update at step 463680 DYNA> 463700 927.40000 -3801.78215 2045.32292 -5847.10507 299.76797 DYNA PROP> 21.49312 -3783.15913 2103.93561 18.62302 1831.76474 DYNA INTERN> 691.89423 931.76841 0.00000 363.94285 291.26951 DYNA EXTERN> -1869.25395 -3750.63291 0.00000 -2506.09321 0.00000 DYNA PRESS> 0.00000 -1221.17650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463700 UPDECI: Nonbond update at step 463720 UPDECI: Nonbond update at step 463740 UPDECI: Nonbond update at step 463760 UPDECI: Nonbond update at step 463780 DYNA> 463800 927.60000 -3802.81301 2032.30971 -5835.12272 297.86072 DYNA PROP> 21.05849 -3783.13892 2089.31839 19.67408 1624.28553 DYNA INTERN> 654.66080 915.54302 0.00000 387.29572 329.54785 DYNA EXTERN> -1874.84808 -3742.75355 0.00000 -2504.56848 0.00000 DYNA PRESS> 0.00000 -1082.85702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 463800 927.60000 -3802.81301 2032.30971 -5835.12272 297.86072 DYNA PROP> 21.05849 -3787.68127 2089.31839 15.13174 1624.28553 DYNA INTERN> 654.66080 915.54302 0.00000 387.29572 329.54785 DYNA EXTERN> -1874.84808 -3742.75355 0.00000 -2504.56848 0.00000 DYNA PRESS> 0.00000 -1082.85702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463800 UPDECI: Nonbond update at step 463820 UPDECI: Nonbond update at step 463840 UPDECI: Nonbond update at step 463860 UPDECI: Nonbond update at step 463880 DYNA> 463900 927.80000 -3801.80628 2028.10927 -5829.91555 297.24509 DYNA PROP> 21.40920 -3784.00370 2087.22257 17.80259 1158.16531 DYNA INTERN> 660.30993 956.76808 0.00000 367.24699 318.70600 DYNA EXTERN> -1884.39932 -3724.76155 0.00000 -2523.78569 0.00000 DYNA PRESS> 0.00000 -772.11021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 463900 UPDECI: Nonbond update at step 463920 UPDECI: Nonbond update at step 463940 UPDECI: Nonbond update at step 463960 UPDECI: Nonbond update at step 463980 DYNA> 464000 928.00000 -3803.93669 2068.68374 -5872.62043 303.19179 DYNA PROP> 20.96561 -3783.31768 2124.91836 20.61901 2261.49485 DYNA INTERN> 670.05870 955.73120 0.00000 379.49564 292.32271 DYNA EXTERN> -1896.99877 -3748.38826 0.00000 -2524.84165 0.00000 DYNA PRESS> 0.00000 -1507.66323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 928.00000 -3802.76370 2041.98998 -5844.75368 299.27948 AVER PROP> 21.20906 -3783.44643 2099.93943 19.31728 2032.59814 AVER INTERN> 667.28867 935.09108 0.00000 377.98770 297.89272 AVER EXTERN> -1873.38222 -3731.30986 0.00000 -2518.32177 0.00000 AVER PRESS> 0.00000 -1355.06543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 928.00000 1.34143 27.18626 27.81513 3.98449 FLUC PROP> 0.23932 0.59396 26.45395 1.30075 944.60755 FLUC INTERN> 18.51712 20.93367 0.00000 14.86930 12.41095 FLUC EXTERN> 20.03123 19.21519 0.00000 15.05391 0.00000 FLUC PRESS> 0.00000 629.73836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.77524948E-04 9.77524948E-04 E AT STEP 0 : -3783.9357 -3783.9357 CORR. COEFFICIENT : 0.47509218 0.47509218 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 464000 928.00000 -3803.93669 2068.68374 -5872.62043 303.19179 DYNA PROP> 20.96561 -3786.87589 2124.91836 17.06080 2261.49485 DYNA INTERN> 670.05870 955.73120 0.00000 379.49564 292.32271 DYNA EXTERN> -1896.99877 -3748.38826 0.00000 -2524.84165 0.00000 DYNA PRESS> 0.00000 -1507.66323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464000 UPDECI: Nonbond update at step 464020 UPDECI: Nonbond update at step 464040 UPDECI: Nonbond update at step 464060 UPDECI: Nonbond update at step 464080 DYNA> 464100 928.20000 -3802.97432 2015.28165 -5818.25596 295.36504 DYNA PROP> 21.11390 -3783.49894 2072.41013 19.47537 2287.62299 DYNA INTERN> 674.15778 951.54265 0.00000 384.92415 309.72266 DYNA EXTERN> -1879.59244 -3735.52468 0.00000 -2523.48609 0.00000 DYNA PRESS> 0.00000 -1525.08199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464100 UPDECI: Nonbond update at step 464120 UPDECI: Nonbond update at step 464140 UPDECI: Nonbond update at step 464160 UPDECI: Nonbond update at step 464180 DYNA> 464200 928.40000 -3801.52832 2048.62426 -5850.15258 300.25182 DYNA PROP> 21.38892 -3783.44808 2107.37056 18.08025 1364.55397 DYNA INTERN> 668.60690 926.33256 0.00000 406.27286 282.70023 DYNA EXTERN> -1843.47946 -3757.94012 0.00000 -2532.64557 0.00000 DYNA PRESS> 0.00000 -909.70265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 464200 928.40000 -3801.52832 2048.62426 -5850.15258 300.25182 DYNA PROP> 21.38892 -3783.38916 2107.37056 18.13916 1364.55397 DYNA INTERN> 668.60690 926.33256 0.00000 406.27286 282.70023 DYNA EXTERN> -1843.47946 -3757.94012 0.00000 -2532.64557 0.00000 DYNA PRESS> 0.00000 -909.70265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464200 UPDECI: Nonbond update at step 464220 UPDECI: Nonbond update at step 464240 UPDECI: Nonbond update at step 464260 UPDECI: Nonbond update at step 464280 DYNA> 464300 928.60000 -3802.99874 2030.17247 -5833.17121 297.54748 DYNA PROP> 21.04596 -3783.35269 2087.46044 19.64604 1755.88244 DYNA INTERN> 645.21935 922.37214 0.00000 378.75619 315.78867 DYNA EXTERN> -1855.10302 -3688.57342 0.00000 -2551.63112 0.00000 DYNA PRESS> 0.00000 -1170.58829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464300 UPDECI: Nonbond update at step 464320 UPDECI: Nonbond update at step 464340 UPDECI: Nonbond update at step 464360 UPDECI: Nonbond update at step 464380 DYNA> 464400 928.80000 -3802.44074 1995.84188 -5798.28263 292.51589 DYNA PROP> 21.27866 -3783.29903 2054.16233 19.14171 2801.94872 DYNA INTERN> 684.07672 948.81503 0.00000 384.06678 286.27785 DYNA EXTERN> -1856.60173 -3685.73687 0.00000 -2559.18040 0.00000 DYNA PRESS> 0.00000 -1867.96581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 464400 928.80000 -3802.44074 1995.84188 -5798.28263 292.51589 DYNA PROP> 21.27866 -3779.80407 2054.16233 22.63667 2801.94872 DYNA INTERN> 684.07672 948.81503 0.00000 384.06678 286.27785 DYNA EXTERN> -1856.60173 -3685.73687 0.00000 -2559.18040 0.00000 DYNA PRESS> 0.00000 -1867.96581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464400 UPDECI: Nonbond update at step 464420 UPDECI: Nonbond update at step 464440 UPDECI: Nonbond update at step 464460 UPDECI: Nonbond update at step 464480 DYNA> 464500 929.00000 -3802.60463 2023.36596 -5825.97059 296.54990 DYNA PROP> 21.51425 -3784.10098 2082.27500 18.50365 1975.62121 DYNA INTERN> 694.34016 904.31053 0.00000 385.39722 307.13286 DYNA EXTERN> -1826.48454 -3746.51686 0.00000 -2544.14996 0.00000 DYNA PRESS> 0.00000 -1317.08080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464500 UPDECI: Nonbond update at step 464520 UPDECI: Nonbond update at step 464540 UPDECI: Nonbond update at step 464560 UPDECI: Nonbond update at step 464580 DYNA> 464600 929.20000 -3805.06190 2087.29343 -5892.35533 305.91928 DYNA PROP> 20.47118 -3781.73227 2141.29557 23.32963 999.15066 DYNA INTERN> 620.74955 917.42488 0.00000 385.05422 304.79577 DYNA EXTERN> -1857.05263 -3753.16199 0.00000 -2510.16513 0.00000 DYNA PRESS> 0.00000 -666.10044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 464600 929.20000 -3805.06190 2087.29343 -5892.35533 305.91928 DYNA PROP> 20.47118 -3782.02107 2141.29557 23.04083 999.15066 DYNA INTERN> 620.74955 917.42488 0.00000 385.05422 304.79577 DYNA EXTERN> -1857.05263 -3753.16199 0.00000 -2510.16513 0.00000 DYNA PRESS> 0.00000 -666.10044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464600 UPDECI: Nonbond update at step 464620 UPDECI: Nonbond update at step 464640 UPDECI: Nonbond update at step 464660 UPDECI: Nonbond update at step 464680 DYNA> 464700 929.40000 -3800.26504 2048.59513 -5848.86016 300.24755 DYNA PROP> 21.19701 -3781.69511 2106.64951 18.56992 1881.96161 DYNA INTERN> 675.01153 885.61293 0.00000 395.65172 327.03044 DYNA EXTERN> -1863.78343 -3762.72505 0.00000 -2505.65830 0.00000 DYNA PRESS> 0.00000 -1254.64108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464700 UPDECI: Nonbond update at step 464720 UPDECI: Nonbond update at step 464740 UPDECI: Nonbond update at step 464760 UPDECI: Nonbond update at step 464780 DYNA> 464800 929.60000 -3800.04691 2041.90090 -5841.94781 299.26643 DYNA PROP> 21.14843 -3781.04527 2099.55510 19.00164 2563.85299 DYNA INTERN> 657.60923 931.75727 0.00000 383.21141 311.25162 DYNA EXTERN> -1879.03232 -3741.83811 0.00000 -2504.90691 0.00000 DYNA PRESS> 0.00000 -1709.23532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 464800 929.60000 -3800.04691 2041.90090 -5841.94781 299.26643 DYNA PROP> 21.14843 -3781.74559 2099.55510 18.30132 2563.85299 DYNA INTERN> 657.60923 931.75727 0.00000 383.21141 311.25162 DYNA EXTERN> -1879.03232 -3741.83811 0.00000 -2504.90691 0.00000 DYNA PRESS> 0.00000 -1709.23532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464800 UPDECI: Nonbond update at step 464820 UPDECI: Nonbond update at step 464840 UPDECI: Nonbond update at step 464860 UPDECI: Nonbond update at step 464880 DYNA> 464900 929.80000 -3801.55335 2033.64332 -5835.19668 298.05617 DYNA PROP> 21.21993 -3781.86485 2091.28109 19.68850 1763.73580 DYNA INTERN> 678.99515 928.73094 0.00000 378.06332 307.90789 DYNA EXTERN> -1851.29621 -3775.55027 0.00000 -2502.04749 0.00000 DYNA PRESS> 0.00000 -1175.82386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 464900 UPDECI: Nonbond update at step 464920 UPDECI: Nonbond update at step 464940 UPDECI: Nonbond update at step 464960 UPDECI: Nonbond update at step 464980 DYNA> 465000 930.00000 -3800.72303 2024.61476 -5825.33779 296.73292 DYNA PROP> 21.49869 -3782.63748 2084.08224 18.08555 1845.57977 DYNA INTERN> 690.39618 931.96621 0.00000 373.14951 304.44567 DYNA EXTERN> -1863.81719 -3747.73890 0.00000 -2513.73927 0.00000 DYNA PRESS> 0.00000 -1230.38652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 930.00000 -3801.92707 2038.77792 -5840.70499 298.80871 AVER PROP> 21.20437 -3782.66036 2096.58368 19.26671 2125.62966 AVER INTERN> 664.69298 936.39402 0.00000 378.81696 307.92473 AVER EXTERN> -1865.35879 -3737.60809 0.00000 -2525.56681 0.00000 AVER PRESS> 0.00000 -1417.08644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 930.00000 1.41186 25.48942 26.03943 3.73580 FLUC PROP> 0.20505 0.96808 24.90193 1.11435 766.89682 FLUC INTERN> 17.95499 20.23756 0.00000 11.72121 12.94089 FLUC EXTERN> 20.33379 27.74080 0.00000 20.79906 0.00000 FLUC PRESS> 0.00000 511.26455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.25329055E-03 2.25329055E-03 E AT STEP 0 : -3783.7881 -3783.7881 CORR. COEFFICIENT : 0.67191821 0.67191821 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 465000 930.00000 -3800.72303 2024.61476 -5825.33779 296.73292 DYNA PROP> 21.49869 -3781.75856 2084.08224 18.96447 1845.57977 DYNA INTERN> 690.39618 931.96621 0.00000 373.14951 304.44567 DYNA EXTERN> -1863.81719 -3747.73890 0.00000 -2513.73927 0.00000 DYNA PRESS> 0.00000 -1230.38652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465000 UPDECI: Nonbond update at step 465020 UPDECI: Nonbond update at step 465040 UPDECI: Nonbond update at step 465060 UPDECI: Nonbond update at step 465080 DYNA> 465100 930.20000 -3801.09323 2004.96056 -5806.05378 293.85235 DYNA PROP> 21.60218 -3782.63384 2064.38111 18.45939 2483.67724 DYNA INTERN> 692.70389 951.64751 0.00000 377.69654 309.05084 DYNA EXTERN> -1869.44910 -3740.63767 0.00000 -2527.06579 0.00000 DYNA PRESS> 0.00000 -1655.78482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465100 UPDECI: Nonbond update at step 465120 UPDECI: Nonbond update at step 465140 UPDECI: Nonbond update at step 465160 UPDECI: Nonbond update at step 465180 DYNA> 465200 930.40000 -3802.98298 2046.48665 -5849.46964 299.93853 DYNA PROP> 21.02740 -3781.63397 2103.55470 21.34902 1458.70286 DYNA INTERN> 649.92794 928.99593 0.00000 375.91618 315.86240 DYNA EXTERN> -1853.15110 -3737.14999 0.00000 -2529.87100 0.00000 DYNA PRESS> 0.00000 -972.46857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 465200 930.40000 -3802.98298 2046.48665 -5849.46964 299.93853 DYNA PROP> 21.02740 -3787.53837 2103.55470 15.44461 1458.70286 DYNA INTERN> 649.92794 928.99593 0.00000 375.91618 315.86240 DYNA EXTERN> -1853.15110 -3737.14999 0.00000 -2529.87100 0.00000 DYNA PRESS> 0.00000 -972.46857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465200 UPDECI: Nonbond update at step 465220 UPDECI: Nonbond update at step 465240 UPDECI: Nonbond update at step 465260 UPDECI: Nonbond update at step 465280 DYNA> 465300 930.60000 -3800.85703 2026.14956 -5827.00659 296.95787 DYNA PROP> 21.48119 -3781.08623 2084.96492 19.77081 1773.87827 DYNA INTERN> 671.66408 950.07336 0.00000 352.52640 300.86426 DYNA EXTERN> -1826.54150 -3748.94605 0.00000 -2526.64715 0.00000 DYNA PRESS> 0.00000 -1182.58551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465300 UPDECI: Nonbond update at step 465320 UPDECI: Nonbond update at step 465340 UPDECI: Nonbond update at step 465360 UPDECI: Nonbond update at step 465380 DYNA> 465400 930.80000 -3801.64543 1995.30875 -5796.95417 292.43776 DYNA PROP> 21.38591 -3781.42550 2054.13230 20.21993 1537.49411 DYNA INTERN> 677.65892 912.87704 0.00000 382.55892 323.34261 DYNA EXTERN> -1831.49508 -3729.07508 0.00000 -2532.82151 0.00000 DYNA PRESS> 0.00000 -1024.99607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 465400 930.80000 -3801.64543 1995.30875 -5796.95417 292.43776 DYNA PROP> 21.38591 -3776.92314 2054.13230 24.72228 1537.49411 DYNA INTERN> 677.65892 912.87704 0.00000 382.55892 323.34261 DYNA EXTERN> -1831.49508 -3729.07508 0.00000 -2532.82151 0.00000 DYNA PRESS> 0.00000 -1024.99607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465400 UPDECI: Nonbond update at step 465420 UPDECI: Nonbond update at step 465440 UPDECI: Nonbond update at step 465460 UPDECI: Nonbond update at step 465480 DYNA> 465500 931.00000 -3801.20194 2034.42300 -5835.62495 298.17045 DYNA PROP> 21.60326 -3781.66921 2094.03327 19.53274 1642.19984 DYNA INTERN> 691.16173 925.95394 0.00000 422.71432 296.47332 DYNA EXTERN> -1871.20293 -3775.83611 0.00000 -2524.88923 0.00000 DYNA PRESS> 0.00000 -1094.79990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465500 UPDECI: Nonbond update at step 465520 UPDECI: Nonbond update at step 465540 UPDECI: Nonbond update at step 465560 UPDECI: Nonbond update at step 465580 DYNA> 465600 931.20000 -3802.82700 2094.85091 -5897.67791 307.02692 DYNA PROP> 21.22217 -3780.87480 2152.16706 21.95220 1620.56589 DYNA INTERN> 674.48617 916.79434 0.00000 393.31044 280.17124 DYNA EXTERN> -1871.96288 -3773.75728 0.00000 -2516.71993 0.00000 DYNA PRESS> 0.00000 -1080.37726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 465600 931.20000 -3802.82700 2094.85091 -5897.67791 307.02692 DYNA PROP> 21.22217 -3788.21473 2152.16706 14.61227 1620.56589 DYNA INTERN> 674.48617 916.79434 0.00000 393.31044 280.17124 DYNA EXTERN> -1871.96288 -3773.75728 0.00000 -2516.71993 0.00000 DYNA PRESS> 0.00000 -1080.37726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465600 UPDECI: Nonbond update at step 465620 UPDECI: Nonbond update at step 465640 UPDECI: Nonbond update at step 465660 UPDECI: Nonbond update at step 465680 DYNA> 465700 931.40000 -3802.33095 2051.82684 -5854.15779 300.72120 DYNA PROP> 21.33761 -3780.62591 2110.01109 21.70503 2045.94295 DYNA INTERN> 681.35285 941.80176 0.00000 358.22051 318.48481 DYNA EXTERN> -1862.27599 -3778.78727 0.00000 -2512.95446 0.00000 DYNA PRESS> 0.00000 -1363.96197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465700 UPDECI: Nonbond update at step 465720 UPDECI: Nonbond update at step 465740 UPDECI: Nonbond update at step 465760 UPDECI: Nonbond update at step 465780 DYNA> 465800 931.60000 -3798.93019 2045.10626 -5844.03645 299.73621 DYNA PROP> 21.80461 -3780.63240 2105.53900 18.29780 3408.76512 DYNA INTERN> 695.14398 918.59310 0.00000 380.68091 302.56570 DYNA EXTERN> -1872.42439 -3743.59959 0.00000 -2524.99616 0.00000 DYNA PRESS> 0.00000 -2272.51008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 465800 931.60000 -3798.93019 2045.10626 -5844.03645 299.73621 DYNA PROP> 21.80461 -3783.73752 2105.53900 15.19267 3408.76512 DYNA INTERN> 695.14398 918.59310 0.00000 380.68091 302.56570 DYNA EXTERN> -1872.42439 -3743.59959 0.00000 -2524.99616 0.00000 DYNA PRESS> 0.00000 -2272.51008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465800 UPDECI: Nonbond update at step 465820 UPDECI: Nonbond update at step 465840 UPDECI: Nonbond update at step 465860 UPDECI: Nonbond update at step 465880 DYNA> 465900 931.80000 -3800.08353 1985.74675 -5785.83027 291.03632 DYNA PROP> 21.88760 -3782.18981 2046.68605 17.89372 2683.38599 DYNA INTERN> 699.01825 972.79535 0.00000 372.00415 301.34002 DYNA EXTERN> -1862.88109 -3738.08511 0.00000 -2530.02186 0.00000 DYNA PRESS> 0.00000 -1788.92399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 465900 UPDECI: Nonbond update at step 465920 UPDECI: Nonbond update at step 465940 UPDECI: Nonbond update at step 465960 UPDECI: Nonbond update at step 465980 DYNA> 466000 932.00000 -3801.60428 2017.48813 -5819.09241 295.68843 DYNA PROP> 21.71957 -3782.62698 2078.08125 18.97731 1853.90072 DYNA INTERN> 712.03015 914.65755 0.00000 366.37323 300.72801 DYNA EXTERN> -1864.76721 -3709.83705 0.00000 -2538.27709 0.00000 DYNA PRESS> 0.00000 -1235.93382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 932.00000 -3801.19064 2038.58500 -5839.77563 298.78044 AVER PROP> 21.48337 -3781.49528 2097.66831 19.69536 2094.79803 AVER INTERN> 678.03607 931.27831 0.00000 378.76095 305.77135 AVER EXTERN> -1861.39976 -3746.80887 0.00000 -2525.41368 0.00000 AVER PRESS> 0.00000 -1396.53202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 932.00000 1.24251 23.51597 24.11777 3.44656 FLUC PROP> 0.23300 0.73551 22.95230 1.15489 614.84358 FLUC INTERN> 19.24878 20.22839 0.00000 14.71438 12.62490 FLUC EXTERN> 17.42826 20.62987 0.00000 8.37569 0.00000 FLUC PRESS> 0.00000 409.89572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04984077E-03 1.04984077E-03 E AT STEP 0 : -3782.0207 -3782.0207 CORR. COEFFICIENT : 0.41204226 0.41204226 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 466000 932.00000 -3801.60428 2017.48813 -5819.09241 295.68843 DYNA PROP> 21.71957 -3779.26950 2078.08125 22.33479 1853.90072 DYNA INTERN> 712.03015 914.65755 0.00000 366.37323 300.72801 DYNA EXTERN> -1864.76721 -3709.83705 0.00000 -2538.27709 0.00000 DYNA PRESS> 0.00000 -1235.93382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466000 UPDECI: Nonbond update at step 466020 UPDECI: Nonbond update at step 466040 UPDECI: Nonbond update at step 466060 UPDECI: Nonbond update at step 466080 DYNA> 466100 932.20000 -3803.42983 2048.01238 -5851.44220 300.16214 DYNA PROP> 21.39882 -3782.04910 2106.56833 21.38073 1654.66808 DYNA INTERN> 669.39070 950.06996 0.00000 378.71996 310.17045 DYNA EXTERN> -1859.79696 -3765.79106 0.00000 -2534.20526 0.00000 DYNA PRESS> 0.00000 -1103.11206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466100 UPDECI: Nonbond update at step 466120 UPDECI: Nonbond update at step 466140 UPDECI: Nonbond update at step 466160 UPDECI: Nonbond update at step 466180 DYNA> 466200 932.40000 -3800.13712 2029.01843 -5829.15555 297.37834 DYNA PROP> 21.80190 -3781.40475 2089.94572 18.73237 2665.41167 DYNA INTERN> 702.39590 908.12381 0.00000 391.44478 308.51825 DYNA EXTERN> -1880.47056 -3740.81660 0.00000 -2518.35113 0.00000 DYNA PRESS> 0.00000 -1776.94111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 466200 932.40000 -3800.13712 2029.01843 -5829.15555 297.37834 DYNA PROP> 21.80190 -3779.19286 2089.94572 20.94426 2665.41167 DYNA INTERN> 702.39590 908.12381 0.00000 391.44478 308.51825 DYNA EXTERN> -1880.47056 -3740.81660 0.00000 -2518.35113 0.00000 DYNA PRESS> 0.00000 -1776.94111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466200 UPDECI: Nonbond update at step 466220 UPDECI: Nonbond update at step 466240 UPDECI: Nonbond update at step 466260 UPDECI: Nonbond update at step 466280 DYNA> 466300 932.60000 -3801.47013 2001.80986 -5803.27999 293.39058 DYNA PROP> 21.70413 -3782.13377 2061.79940 19.33636 574.73653 DYNA INTERN> 684.11154 925.27548 0.00000 372.97107 310.88332 DYNA EXTERN> -1840.84406 -3729.48154 0.00000 -2526.19580 0.00000 DYNA PRESS> 0.00000 -383.15768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466300 UPDECI: Nonbond update at step 466320 UPDECI: Nonbond update at step 466340 UPDECI: Nonbond update at step 466360 UPDECI: Nonbond update at step 466380 DYNA> 466400 932.80000 -3800.02083 2015.99865 -5816.01948 295.47012 DYNA PROP> 21.82031 -3782.65080 2077.84764 17.37003 1033.08309 DYNA INTERN> 695.86850 955.56721 0.00000 386.81890 293.57756 DYNA EXTERN> -1850.00440 -3752.83532 0.00000 -2545.01192 0.00000 DYNA PRESS> 0.00000 -688.72206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 466400 932.80000 -3800.02083 2015.99865 -5816.01948 295.47012 DYNA PROP> 21.82031 -3778.37865 2077.84764 21.64219 1033.08309 DYNA INTERN> 695.86850 955.56721 0.00000 386.81890 293.57756 DYNA EXTERN> -1850.00440 -3752.83532 0.00000 -2545.01192 0.00000 DYNA PRESS> 0.00000 -688.72206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466400 UPDECI: Nonbond update at step 466420 UPDECI: Nonbond update at step 466440 UPDECI: Nonbond update at step 466460 UPDECI: Nonbond update at step 466480 DYNA> 466500 933.00000 -3800.77589 2032.45109 -5833.22699 297.88144 DYNA PROP> 21.53101 -3781.94060 2092.93629 18.83529 2037.48046 DYNA INTERN> 675.30681 958.97703 0.00000 366.11492 293.40226 DYNA EXTERN> -1842.87536 -3746.51549 0.00000 -2537.63715 0.00000 DYNA PRESS> 0.00000 -1358.32030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466500 UPDECI: Nonbond update at step 466520 UPDECI: Nonbond update at step 466540 UPDECI: Nonbond update at step 466560 UPDECI: Nonbond update at step 466580 DYNA> 466600 933.20000 -3800.47688 2031.67704 -5832.15392 297.76799 DYNA PROP> 21.85183 -3782.25656 2092.92374 18.22032 2935.98205 DYNA INTERN> 719.88694 912.74364 0.00000 377.60155 288.95114 DYNA EXTERN> -1851.74298 -3736.36701 0.00000 -2543.22721 0.00000 DYNA PRESS> 0.00000 -1957.32136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 466600 933.20000 -3800.47688 2031.67704 -5832.15392 297.76799 DYNA PROP> 21.85183 -3783.51350 2092.92374 16.96339 2935.98205 DYNA INTERN> 719.88694 912.74364 0.00000 377.60155 288.95114 DYNA EXTERN> -1851.74298 -3736.36701 0.00000 -2543.22721 0.00000 DYNA PRESS> 0.00000 -1957.32136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466600 UPDECI: Nonbond update at step 466620 UPDECI: Nonbond update at step 466640 UPDECI: Nonbond update at step 466660 UPDECI: Nonbond update at step 466680 DYNA> 466700 933.40000 -3801.67002 2036.33578 -5838.00580 298.45079 DYNA PROP> 21.43674 -3781.17988 2095.40458 20.49014 1324.13148 DYNA INTERN> 667.55482 924.64469 0.00000 387.14487 307.58126 DYNA EXTERN> -1847.12900 -3744.79701 0.00000 -2533.00543 0.00000 DYNA PRESS> 0.00000 -882.75432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466700 UPDECI: Nonbond update at step 466720 UPDECI: Nonbond update at step 466740 UPDECI: Nonbond update at step 466760 UPDECI: Nonbond update at step 466780 DYNA> 466800 933.60000 -3799.92171 2027.45234 -5827.37405 297.14881 DYNA PROP> 21.43989 -3780.47218 2086.20233 19.44953 1194.49035 DYNA INTERN> 688.85925 898.08028 0.00000 390.39839 296.68146 DYNA EXTERN> -1837.57856 -3755.61061 0.00000 -2508.20426 0.00000 DYNA PRESS> 0.00000 -796.32690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 466800 933.60000 -3799.92171 2027.45234 -5827.37405 297.14881 DYNA PROP> 21.43989 -3780.33247 2086.20233 19.58925 1194.49035 DYNA INTERN> 688.85925 898.08028 0.00000 390.39839 296.68146 DYNA EXTERN> -1837.57856 -3755.61061 0.00000 -2508.20426 0.00000 DYNA PRESS> 0.00000 -796.32690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466800 UPDECI: Nonbond update at step 466820 UPDECI: Nonbond update at step 466840 UPDECI: Nonbond update at step 466860 UPDECI: Nonbond update at step 466880 DYNA> 466900 933.80000 -3801.15908 2037.28176 -5838.44083 298.58943 DYNA PROP> 21.27619 -3780.89536 2095.26121 20.26372 536.96475 DYNA INTERN> 665.76910 921.87867 0.00000 383.26751 306.35249 DYNA EXTERN> -1809.19181 -3780.71884 0.00000 -2525.79795 0.00000 DYNA PRESS> 0.00000 -357.97650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 466900 UPDECI: Nonbond update at step 466920 UPDECI: Nonbond update at step 466940 UPDECI: Nonbond update at step 466960 UPDECI: Nonbond update at step 466980 DYNA> 467000 934.00000 -3801.51376 2020.69562 -5822.20938 296.15852 DYNA PROP> 21.17672 -3781.54830 2078.97970 19.96546 669.09617 DYNA INTERN> 674.90119 921.67556 0.00000 367.92218 290.18966 DYNA EXTERN> -1806.48913 -3714.88240 0.00000 -2555.52644 0.00000 DYNA PRESS> 0.00000 -446.06411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 934.00000 -3801.46313 2035.55351 -5837.01663 298.33614 AVER PROP> 21.46273 -3781.65919 2094.96235 19.80394 2113.13068 AVER INTERN> 680.03944 929.71693 0.00000 379.53119 298.48145 AVER EXTERN> -1857.10626 -3734.01588 0.00000 -2533.66350 0.00000 AVER PRESS> 0.00000 -1408.75378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 934.00000 1.43387 26.10797 26.95693 3.82645 FLUC PROP> 0.25587 0.71823 25.43269 1.29152 723.29817 FLUC INTERN> 18.47260 21.20686 0.00000 12.24696 11.58646 FLUC EXTERN> 18.84784 20.46016 0.00000 11.21939 0.00000 FLUC PRESS> 0.00000 482.19878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52831505E-03 1.52831505E-03 E AT STEP 0 : -3782.4241 -3782.4241 CORR. COEFFICIENT : 0.61426885 0.61426885 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 467000 934.00000 -3801.51376 2020.69562 -5822.20938 296.15852 DYNA PROP> 21.17672 -3779.20027 2078.97970 22.31349 669.09617 DYNA INTERN> 674.90119 921.67556 0.00000 367.92218 290.18966 DYNA EXTERN> -1806.48913 -3714.88240 0.00000 -2555.52644 0.00000 DYNA PRESS> 0.00000 -446.06411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467000 UPDECI: Nonbond update at step 467020 UPDECI: Nonbond update at step 467040 UPDECI: Nonbond update at step 467060 UPDECI: Nonbond update at step 467080 DYNA> 467100 934.20000 -3800.95990 2029.04770 -5830.00760 297.38263 DYNA PROP> 21.38480 -3781.30304 2087.90366 19.65685 1629.60946 DYNA INTERN> 693.93875 903.99605 0.00000 373.45879 289.31629 DYNA EXTERN> -1792.66311 -3748.98910 0.00000 -2549.06526 0.00000 DYNA PRESS> 0.00000 -1086.40631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467100 UPDECI: Nonbond update at step 467120 UPDECI: Nonbond update at step 467140 UPDECI: Nonbond update at step 467160 UPDECI: Nonbond update at step 467180 DYNA> 467200 934.40000 -3799.15240 2008.87066 -5808.02306 294.42543 DYNA PROP> 21.74499 -3780.95556 2069.20115 18.19684 2256.49424 DYNA INTERN> 686.35086 925.19780 0.00000 379.95408 299.22016 DYNA EXTERN> -1827.43926 -3738.50466 0.00000 -2532.80203 0.00000 DYNA PRESS> 0.00000 -1504.32950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 467200 934.40000 -3799.15240 2008.87066 -5808.02306 294.42543 DYNA PROP> 21.74499 -3779.78925 2069.20115 19.36315 2256.49424 DYNA INTERN> 686.35086 925.19780 0.00000 379.95408 299.22016 DYNA EXTERN> -1827.43926 -3738.50466 0.00000 -2532.80203 0.00000 DYNA PRESS> 0.00000 -1504.32950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467200 UPDECI: Nonbond update at step 467220 UPDECI: Nonbond update at step 467240 UPDECI: Nonbond update at step 467260 UPDECI: Nonbond update at step 467280 DYNA> 467300 934.60000 -3801.57231 2045.61782 -5847.19012 299.81119 DYNA PROP> 21.12218 -3780.22792 2103.14854 21.34438 1402.88716 DYNA INTERN> 670.19538 989.65582 0.00000 350.62896 300.99827 DYNA EXTERN> -1873.18569 -3744.41905 0.00000 -2541.06381 0.00000 DYNA PRESS> 0.00000 -935.25810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467300 UPDECI: Nonbond update at step 467320 UPDECI: Nonbond update at step 467340 UPDECI: Nonbond update at step 467360 UPDECI: Nonbond update at step 467380 DYNA> 467400 934.80000 -3798.93688 2025.82898 -5824.76586 296.91088 DYNA PROP> 21.44771 -3781.26285 2085.82359 17.67403 1228.63833 DYNA INTERN> 670.01898 926.52232 0.00000 373.73953 305.33721 DYNA EXTERN> -1824.59077 -3736.78218 0.00000 -2539.01095 0.00000 DYNA PRESS> 0.00000 -819.09222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 467400 934.80000 -3798.93688 2025.82898 -5824.76586 296.91088 DYNA PROP> 21.44771 -3770.57261 2085.82359 28.36427 1228.63833 DYNA INTERN> 670.01898 926.52232 0.00000 373.73953 305.33721 DYNA EXTERN> -1824.59077 -3736.78218 0.00000 -2539.01095 0.00000 DYNA PRESS> 0.00000 -819.09222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467400 UPDECI: Nonbond update at step 467420 UPDECI: Nonbond update at step 467440 UPDECI: Nonbond update at step 467460 UPDECI: Nonbond update at step 467480 DYNA> 467500 935.00000 -3801.67441 2050.98921 -5852.66363 300.59843 DYNA PROP> 21.11801 -3781.26917 2108.50780 20.40524 1908.85155 DYNA INTERN> 659.29868 959.02158 0.00000 361.32749 308.46458 DYNA EXTERN> -1883.06263 -3720.56035 0.00000 -2537.15297 0.00000 DYNA PRESS> 0.00000 -1272.56770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467500 UPDECI: Nonbond update at step 467520 UPDECI: Nonbond update at step 467540 UPDECI: Nonbond update at step 467560 UPDECI: Nonbond update at step 467580 DYNA> 467600 935.20000 -3802.72640 2081.97059 -5884.69700 305.13915 DYNA PROP> 20.85876 -3779.58017 2137.74337 23.14623 948.83818 DYNA INTERN> 635.28828 917.85054 0.00000 371.41251 306.01381 DYNA EXTERN> -1850.92436 -3738.77233 0.00000 -2525.56544 0.00000 DYNA PRESS> 0.00000 -632.55879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 467600 935.20000 -3802.72640 2081.97059 -5884.69700 305.13915 DYNA PROP> 20.85876 -3781.66670 2137.74337 21.05971 948.83818 DYNA INTERN> 635.28828 917.85054 0.00000 371.41251 306.01381 DYNA EXTERN> -1850.92436 -3738.77233 0.00000 -2525.56544 0.00000 DYNA PRESS> 0.00000 -632.55879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467600 UPDECI: Nonbond update at step 467620 UPDECI: Nonbond update at step 467640 UPDECI: Nonbond update at step 467660 UPDECI: Nonbond update at step 467680 DYNA> 467700 935.40000 -3801.22799 2068.89955 -5870.12755 303.22342 DYNA PROP> 21.36420 -3780.43421 2127.20709 20.79378 1222.13344 DYNA INTERN> 679.23501 897.19777 0.00000 362.30261 321.95853 DYNA EXTERN> -1801.87480 -3800.05833 0.00000 -2528.88835 0.00000 DYNA PRESS> 0.00000 -814.75563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467700 UPDECI: Nonbond update at step 467720 UPDECI: Nonbond update at step 467740 UPDECI: Nonbond update at step 467760 UPDECI: Nonbond update at step 467780 DYNA> 467800 935.60000 -3800.89017 2057.46263 -5858.35280 301.54719 DYNA PROP> 21.31989 -3780.32079 2116.16879 20.56938 2485.80553 DYNA INTERN> 672.82985 921.06069 0.00000 380.34115 294.91026 DYNA EXTERN> -1841.75014 -3736.87799 0.00000 -2548.86662 0.00000 DYNA PRESS> 0.00000 -1657.20369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 467800 935.60000 -3800.89017 2057.46263 -5858.35280 301.54719 DYNA PROP> 21.31989 -3777.73664 2116.16879 23.15353 2485.80553 DYNA INTERN> 672.82985 921.06069 0.00000 380.34115 294.91026 DYNA EXTERN> -1841.75014 -3736.87799 0.00000 -2548.86662 0.00000 DYNA PRESS> 0.00000 -1657.20369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467800 UPDECI: Nonbond update at step 467820 UPDECI: Nonbond update at step 467840 UPDECI: Nonbond update at step 467860 UPDECI: Nonbond update at step 467880 DYNA> 467900 935.80000 -3797.97829 2034.77644 -5832.75473 298.22225 DYNA PROP> 21.67840 -3779.81154 2095.64623 18.16674 2133.69822 DYNA INTERN> 686.47083 954.27452 0.00000 361.51054 285.85023 DYNA EXTERN> -1854.61047 -3724.04958 0.00000 -2542.20081 0.00000 DYNA PRESS> 0.00000 -1422.46548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 467900 UPDECI: Nonbond update at step 467920 UPDECI: Nonbond update at step 467940 UPDECI: Nonbond update at step 467960 UPDECI: Nonbond update at step 467980 DYNA> 468000 936.00000 -3800.22903 2056.04765 -5856.27668 301.33981 DYNA PROP> 21.52973 -3779.23697 2115.09246 20.99206 1757.61387 DYNA INTERN> 687.32206 921.11779 0.00000 368.59971 302.72894 DYNA EXTERN> -1841.59718 -3760.78581 0.00000 -2533.66219 0.00000 DYNA PRESS> 0.00000 -1171.74258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 936.00000 -3800.24219 2036.09970 -5836.34189 298.41619 AVER PROP> 21.39208 -3780.58620 2095.06790 19.65599 2081.75518 AVER INTERN> 678.91835 939.09507 0.00000 371.40586 301.07572 AVER EXTERN> -1845.68423 -3740.97300 0.00000 -2540.17965 0.00000 AVER PRESS> 0.00000 -1387.83679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 936.00000 1.25158 23.09677 23.75444 3.38512 FLUC PROP> 0.22386 0.72887 22.45247 1.17756 763.25929 FLUC INTERN> 18.40751 21.60386 0.00000 12.66574 11.09126 FLUC EXTERN> 20.36456 22.16358 0.00000 9.61597 0.00000 FLUC PRESS> 0.00000 508.83952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.06747883E-03 2.06747883E-03 E AT STEP 0 : -3781.6210 -3781.6210 CORR. COEFFICIENT : 0.81884751 0.81884751 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 468000 936.00000 -3800.22903 2056.04765 -5856.27668 301.33981 DYNA PROP> 21.52973 -3775.84063 2115.09246 24.38840 1757.61387 DYNA INTERN> 687.32206 921.11779 0.00000 368.59971 302.72894 DYNA EXTERN> -1841.59718 -3760.78581 0.00000 -2533.66219 0.00000 DYNA PRESS> 0.00000 -1171.74258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468000 UPDECI: Nonbond update at step 468020 UPDECI: Nonbond update at step 468040 UPDECI: Nonbond update at step 468060 UPDECI: Nonbond update at step 468080 DYNA> 468100 936.20000 -3798.15101 2023.77933 -5821.93033 296.61048 DYNA PROP> 21.74670 -3779.59436 2084.49268 18.55664 2457.23976 DYNA INTERN> 681.16878 962.97280 0.00000 370.05316 315.00922 DYNA EXTERN> -1868.28455 -3753.91238 0.00000 -2528.93736 0.00000 DYNA PRESS> 0.00000 -1638.15984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468100 UPDECI: Nonbond update at step 468120 UPDECI: Nonbond update at step 468140 UPDECI: Nonbond update at step 468160 UPDECI: Nonbond update at step 468180 DYNA> 468200 936.40000 -3796.53342 2005.85044 -5802.38386 293.98278 DYNA PROP> 22.17470 -3780.50884 2069.31658 16.02458 2120.43739 DYNA INTERN> 736.19016 904.15864 0.00000 364.55333 296.76915 DYNA EXTERN> -1833.84527 -3737.31793 0.00000 -2532.89194 0.00000 DYNA PRESS> 0.00000 -1413.62493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 468200 936.40000 -3796.53342 2005.85044 -5802.38386 293.98278 DYNA PROP> 22.17470 -3778.02148 2069.31658 18.51194 2120.43739 DYNA INTERN> 736.19016 904.15864 0.00000 364.55333 296.76915 DYNA EXTERN> -1833.84527 -3737.31793 0.00000 -2532.89194 0.00000 DYNA PRESS> 0.00000 -1413.62493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468200 UPDECI: Nonbond update at step 468220 UPDECI: Nonbond update at step 468240 UPDECI: Nonbond update at step 468260 UPDECI: Nonbond update at step 468280 DYNA> 468300 936.60000 -3800.50273 2080.38259 -5880.88532 304.90641 DYNA PROP> 21.48323 -3780.46864 2139.17460 20.03409 2144.08953 DYNA INTERN> 703.81104 909.94992 0.00000 385.03211 291.37533 DYNA EXTERN> -1898.24958 -3726.08833 0.00000 -2546.71580 0.00000 DYNA PRESS> 0.00000 -1429.39302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468300 UPDECI: Nonbond update at step 468320 UPDECI: Nonbond update at step 468340 UPDECI: Nonbond update at step 468360 UPDECI: Nonbond update at step 468380 DYNA> 468400 936.80000 -3800.38605 2050.21326 -5850.59931 300.48471 DYNA PROP> 21.36984 -3779.85952 2108.73376 20.52653 2860.79888 DYNA INTERN> 680.57584 916.78722 0.00000 378.95254 303.41779 DYNA EXTERN> -1859.83636 -3731.63281 0.00000 -2538.86353 0.00000 DYNA PRESS> 0.00000 -1907.19926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 468400 936.80000 -3800.38605 2050.21326 -5850.59931 300.48471 DYNA PROP> 21.36984 -3778.13107 2108.73376 22.25498 2860.79888 DYNA INTERN> 680.57584 916.78722 0.00000 378.95254 303.41779 DYNA EXTERN> -1859.83636 -3731.63281 0.00000 -2538.86353 0.00000 DYNA PRESS> 0.00000 -1907.19926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468400 UPDECI: Nonbond update at step 468420 UPDECI: Nonbond update at step 468440 UPDECI: Nonbond update at step 468460 UPDECI: Nonbond update at step 468480 DYNA> 468500 937.00000 -3801.42782 2033.64399 -5835.07180 298.05627 DYNA PROP> 21.13844 -3779.16037 2090.63029 22.26744 2272.08428 DYNA INTERN> 676.79835 927.60188 0.00000 371.30643 311.48462 DYNA EXTERN> -1886.83590 -3691.05770 0.00000 -2544.36947 0.00000 DYNA PRESS> 0.00000 -1514.72285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468500 UPDECI: Nonbond update at step 468520 UPDECI: Nonbond update at step 468540 UPDECI: Nonbond update at step 468560 UPDECI: Nonbond update at step 468580 DYNA> 468600 937.20000 -3798.98595 2047.41639 -5846.40234 300.07479 DYNA PROP> 21.34473 -3779.09783 2105.95378 19.88812 778.83655 DYNA INTERN> 654.35192 896.93028 0.00000 393.58426 313.15238 DYNA EXTERN> -1876.11021 -3694.55453 0.00000 -2533.75644 0.00000 DYNA PRESS> 0.00000 -519.22437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 468600 937.20000 -3798.98595 2047.41639 -5846.40234 300.07479 DYNA PROP> 21.34473 -3780.40594 2105.95378 18.58000 778.83655 DYNA INTERN> 654.35192 896.93028 0.00000 393.58426 313.15238 DYNA EXTERN> -1876.11021 -3694.55453 0.00000 -2533.75644 0.00000 DYNA PRESS> 0.00000 -519.22437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468600 UPDECI: Nonbond update at step 468620 UPDECI: Nonbond update at step 468640 UPDECI: Nonbond update at step 468660 UPDECI: Nonbond update at step 468680 DYNA> 468700 937.40000 -3798.13733 2053.10051 -5851.23783 300.90787 DYNA PROP> 21.50258 -3779.01259 2112.50575 19.12473 1031.62256 DYNA INTERN> 695.90119 894.56960 0.00000 384.71382 323.26024 DYNA EXTERN> -1867.85356 -3757.46602 0.00000 -2524.36310 0.00000 DYNA PRESS> 0.00000 -687.74838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468700 UPDECI: Nonbond update at step 468720 UPDECI: Nonbond update at step 468740 UPDECI: Nonbond update at step 468760 UPDECI: Nonbond update at step 468780 DYNA> 468800 937.60000 -3796.83565 2051.75776 -5848.59342 300.71107 DYNA PROP> 21.53500 -3778.21825 2111.75090 18.61741 2313.13910 DYNA INTERN> 700.91768 922.01144 0.00000 375.51710 294.49051 DYNA EXTERN> -1869.14327 -3751.02555 0.00000 -2521.36133 0.00000 DYNA PRESS> 0.00000 -1542.09273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 468800 937.60000 -3796.83565 2051.75776 -5848.59342 300.71107 DYNA PROP> 21.53500 -3772.92947 2111.75090 23.90618 2313.13910 DYNA INTERN> 700.91768 922.01144 0.00000 375.51710 294.49051 DYNA EXTERN> -1869.14327 -3751.02555 0.00000 -2521.36133 0.00000 DYNA PRESS> 0.00000 -1542.09273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468800 UPDECI: Nonbond update at step 468820 UPDECI: Nonbond update at step 468840 UPDECI: Nonbond update at step 468860 UPDECI: Nonbond update at step 468880 DYNA> 468900 937.80000 -3798.28888 2060.15714 -5858.44602 301.94211 DYNA PROP> 21.14760 -3777.73156 2117.83878 20.55731 2863.86522 DYNA INTERN> 671.75048 925.25206 0.00000 381.38893 316.20765 DYNA EXTERN> -1915.83938 -3712.50228 0.00000 -2524.70348 0.00000 DYNA PRESS> 0.00000 -1909.24348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 468900 UPDECI: Nonbond update at step 468920 UPDECI: Nonbond update at step 468940 UPDECI: Nonbond update at step 468960 UPDECI: Nonbond update at step 468980 DYNA> 469000 938.00000 -3796.54477 2037.00846 -5833.55323 298.54938 DYNA PROP> 21.63029 -3778.17522 2096.36823 18.36955 2515.91686 DYNA INTERN> 694.23316 882.47636 0.00000 411.04593 317.90886 DYNA EXTERN> -1870.40194 -3744.13479 0.00000 -2524.68082 0.00000 DYNA PRESS> 0.00000 -1677.27791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 938.00000 -3798.86643 2033.28648 -5832.15291 298.00387 AVER PROP> 21.44157 -3779.16702 2092.39610 19.69940 2111.50911 AVER INTERN> 680.74814 935.29910 0.00000 379.24132 306.62033 AVER EXTERN> -1869.67243 -3731.86512 0.00000 -2532.52426 0.00000 AVER PRESS> 0.00000 -1407.67274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 938.00000 1.42121 25.99854 26.57802 3.81042 FLUC PROP> 0.21962 0.84206 25.35215 1.18594 808.45958 FLUC INTERN> 18.10041 21.56838 0.00000 14.98469 11.75143 FLUC EXTERN> 20.59377 24.40430 0.00000 9.68160 0.00000 FLUC PRESS> 0.00000 538.97306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.44568941E-03 2.44568941E-03 E AT STEP 0 : -3780.3911 -3780.3911 CORR. COEFFICIENT : 0.83843065 0.83843065 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 469000 938.00000 -3796.54477 2037.00846 -5833.55323 298.54938 DYNA PROP> 21.63029 -3779.45966 2096.36823 17.08510 2515.91686 DYNA INTERN> 694.23316 882.47636 0.00000 411.04593 317.90886 DYNA EXTERN> -1870.40194 -3744.13479 0.00000 -2524.68082 0.00000 DYNA PRESS> 0.00000 -1677.27791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469000 UPDECI: Nonbond update at step 469020 UPDECI: Nonbond update at step 469040 UPDECI: Nonbond update at step 469060 UPDECI: Nonbond update at step 469080 DYNA> 469100 938.20000 -3796.23190 2028.44522 -5824.67713 297.29433 DYNA PROP> 21.74564 -3778.33074 2088.24451 17.90116 1748.65888 DYNA INTERN> 694.55524 943.18258 0.00000 372.48269 311.02955 DYNA EXTERN> -1840.14959 -3778.18528 0.00000 -2527.59231 0.00000 DYNA PRESS> 0.00000 -1165.77259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469100 UPDECI: Nonbond update at step 469120 UPDECI: Nonbond update at step 469140 UPDECI: Nonbond update at step 469160 UPDECI: Nonbond update at step 469180 DYNA> 469200 938.40000 -3795.65187 2027.84368 -5823.49555 297.20616 DYNA PROP> 21.74355 -3778.57658 2088.48326 17.07529 2964.57427 DYNA INTERN> 715.89584 895.23979 0.00000 368.70542 287.29843 DYNA EXTERN> -1835.89426 -3723.55199 0.00000 -2531.18880 0.00000 DYNA PRESS> 0.00000 -1976.38285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 469200 938.40000 -3795.65187 2027.84368 -5823.49555 297.20616 DYNA PROP> 21.74355 -3772.56850 2088.48326 23.08337 2964.57427 DYNA INTERN> 715.89584 895.23979 0.00000 368.70542 287.29843 DYNA EXTERN> -1835.89426 -3723.55199 0.00000 -2531.18880 0.00000 DYNA PRESS> 0.00000 -1976.38285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469200 UPDECI: Nonbond update at step 469220 UPDECI: Nonbond update at step 469240 UPDECI: Nonbond update at step 469260 UPDECI: Nonbond update at step 469280 DYNA> 469300 938.60000 -3800.13837 2090.71126 -5890.84963 306.42020 DYNA PROP> 20.76923 -3778.15884 2146.31906 21.97953 1745.05958 DYNA INTERN> 619.37440 960.08818 0.00000 383.91470 286.90345 DYNA EXTERN> -1849.15620 -3755.37273 0.00000 -2536.60143 0.00000 DYNA PRESS> 0.00000 -1163.37305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469300 UPDECI: Nonbond update at step 469320 UPDECI: Nonbond update at step 469340 UPDECI: Nonbond update at step 469360 UPDECI: Nonbond update at step 469380 DYNA> 469400 938.80000 -3795.46853 2015.21501 -5810.68354 295.35527 DYNA PROP> 21.45675 -3777.68751 2074.74147 17.78102 1250.13345 DYNA INTERN> 688.05710 938.09057 0.00000 379.27521 294.75801 DYNA EXTERN> -1854.80495 -3714.35803 0.00000 -2541.70146 0.00000 DYNA PRESS> 0.00000 -833.42230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 469400 938.80000 -3795.46853 2015.21501 -5810.68354 295.35527 DYNA PROP> 21.45675 -3776.00510 2074.74147 19.46344 1250.13345 DYNA INTERN> 688.05710 938.09057 0.00000 379.27521 294.75801 DYNA EXTERN> -1854.80495 -3714.35803 0.00000 -2541.70146 0.00000 DYNA PRESS> 0.00000 -833.42230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469400 UPDECI: Nonbond update at step 469420 UPDECI: Nonbond update at step 469440 UPDECI: Nonbond update at step 469460 UPDECI: Nonbond update at step 469480 DYNA> 469500 939.00000 -3796.97765 2004.95456 -5801.93222 293.85147 DYNA PROP> 21.27972 -3777.90973 2063.72348 19.06792 2362.57306 DYNA INTERN> 663.16127 957.54369 0.00000 395.84067 317.21300 DYNA EXTERN> -1849.75857 -3747.22469 0.00000 -2538.70760 0.00000 DYNA PRESS> 0.00000 -1575.04871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469500 UPDECI: Nonbond update at step 469520 UPDECI: Nonbond update at step 469540 UPDECI: Nonbond update at step 469560 UPDECI: Nonbond update at step 469580 DYNA> 469600 939.20000 -3796.61552 2008.30746 -5804.92298 294.34288 DYNA PROP> 21.34278 -3777.62598 2067.10709 18.98954 1912.12174 DYNA INTERN> 671.69908 975.45890 0.00000 381.12398 309.19459 DYNA EXTERN> -1832.40210 -3786.43746 0.00000 -2523.55996 0.00000 DYNA PRESS> 0.00000 -1274.74783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 469600 939.20000 -3796.61552 2008.30746 -5804.92298 294.34288 DYNA PROP> 21.34278 -3779.22535 2067.10709 17.39017 1912.12174 DYNA INTERN> 671.69908 975.45890 0.00000 381.12398 309.19459 DYNA EXTERN> -1832.40210 -3786.43746 0.00000 -2523.55996 0.00000 DYNA PRESS> 0.00000 -1274.74783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469600 UPDECI: Nonbond update at step 469620 UPDECI: Nonbond update at step 469640 UPDECI: Nonbond update at step 469660 UPDECI: Nonbond update at step 469680 DYNA> 469700 939.40000 -3797.57404 2019.43691 -5817.01095 295.97404 DYNA PROP> 21.24496 -3777.79523 2076.84646 19.77881 1214.61812 DYNA INTERN> 668.84080 920.95674 0.00000 396.71298 299.07204 DYNA EXTERN> -1843.83374 -3725.56438 0.00000 -2533.19539 0.00000 DYNA PRESS> 0.00000 -809.74541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469700 UPDECI: Nonbond update at step 469720 UPDECI: Nonbond update at step 469740 UPDECI: Nonbond update at step 469760 UPDECI: Nonbond update at step 469780 DYNA> 469800 939.60000 -3798.90146 2065.45730 -5864.35876 302.71891 DYNA PROP> 21.25668 -3778.49863 2122.55145 20.40284 2130.44146 DYNA INTERN> 674.55783 926.52622 0.00000 369.38686 305.62893 DYNA EXTERN> -1858.18982 -3751.89974 0.00000 -2530.36904 0.00000 DYNA PRESS> 0.00000 -1420.29431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 469800 939.60000 -3798.90146 2065.45730 -5864.35876 302.71891 DYNA PROP> 21.25668 -3778.53008 2122.55145 20.37138 2130.44146 DYNA INTERN> 674.55783 926.52622 0.00000 369.38686 305.62893 DYNA EXTERN> -1858.18982 -3751.89974 0.00000 -2530.36904 0.00000 DYNA PRESS> 0.00000 -1420.29431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469800 UPDECI: Nonbond update at step 469820 UPDECI: Nonbond update at step 469840 UPDECI: Nonbond update at step 469860 UPDECI: Nonbond update at step 469880 DYNA> 469900 939.80000 -3798.87510 2048.00151 -5846.87661 300.16055 DYNA PROP> 21.32823 -3778.48654 2105.49597 20.38856 2577.76900 DYNA INTERN> 664.41558 915.31752 0.00000 409.77405 341.06781 DYNA EXTERN> -1866.33568 -3767.18658 0.00000 -2543.92932 0.00000 DYNA PRESS> 0.00000 -1718.51267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 469900 UPDECI: Nonbond update at step 469920 UPDECI: Nonbond update at step 469940 UPDECI: Nonbond update at step 469960 UPDECI: Nonbond update at step 469980 DYNA> 470000 940.00000 -3799.45654 2057.07568 -5856.53222 301.49048 DYNA PROP> 21.09716 -3778.83510 2114.35688 20.62143 1531.33670 DYNA INTERN> 652.35244 967.16371 0.00000 373.10884 285.03567 DYNA EXTERN> -1826.32490 -3762.49199 0.00000 -2545.37598 0.00000 DYNA PRESS> 0.00000 -1020.89113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 940.00000 -3797.61789 2041.23521 -5838.85310 299.16886 AVER PROP> 21.26032 -3778.21862 2099.42261 19.39927 2072.63635 AVER INTERN> 673.67245 934.70019 0.00000 381.05414 307.66491 AVER EXTERN> -1853.55378 -3747.70139 0.00000 -2534.68961 0.00000 AVER PRESS> 0.00000 -1381.75757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 940.00000 1.15500 25.05033 25.75559 3.67144 FLUC PROP> 0.22238 0.43451 24.39498 1.16310 702.21410 FLUC INTERN> 18.63591 20.31540 0.00000 11.13828 12.76091 FLUC EXTERN> 17.74970 22.39894 0.00000 7.40319 0.00000 FLUC PRESS> 0.00000 468.14273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.53971360E-04 -5.53971360E-04 E AT STEP 0 : -3777.9414 -3777.9414 CORR. COEFFICIENT : -0.36804291 -0.36804291 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 470000 940.00000 -3799.45654 2057.07568 -5856.53222 301.49048 DYNA PROP> 21.09716 -3777.66021 2114.35688 21.79633 1531.33670 DYNA INTERN> 652.35244 967.16371 0.00000 373.10884 285.03567 DYNA EXTERN> -1826.32490 -3762.49199 0.00000 -2545.37598 0.00000 DYNA PRESS> 0.00000 -1020.89113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470000 UPDECI: Nonbond update at step 470020 UPDECI: Nonbond update at step 470040 UPDECI: Nonbond update at step 470060 UPDECI: Nonbond update at step 470080 DYNA> 470100 940.20000 -3799.16794 2032.79444 -5831.96238 297.93176 DYNA PROP> 21.18358 -3779.41652 2090.77862 19.75143 2456.19648 DYNA INTERN> 686.66414 941.88385 0.00000 343.36490 320.14819 DYNA EXTERN> -1834.12226 -3739.17036 0.00000 -2550.73084 0.00000 DYNA PRESS> 0.00000 -1637.46432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470100 UPDECI: Nonbond update at step 470120 UPDECI: Nonbond update at step 470140 UPDECI: Nonbond update at step 470160 UPDECI: Nonbond update at step 470180 DYNA> 470200 940.40000 -3798.41255 2042.87792 -5841.29047 299.40962 DYNA PROP> 21.09811 -3778.85396 2100.05449 19.55859 2201.26704 DYNA INTERN> 666.68150 954.25486 0.00000 367.82668 320.15930 DYNA EXTERN> -1834.34862 -3770.35334 0.00000 -2545.51084 0.00000 DYNA PRESS> 0.00000 -1467.51136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 470200 940.40000 -3798.41255 2042.87792 -5841.29047 299.40962 DYNA PROP> 21.09811 -3785.33015 2100.05449 13.08240 2201.26704 DYNA INTERN> 666.68150 954.25486 0.00000 367.82668 320.15930 DYNA EXTERN> -1834.34862 -3770.35334 0.00000 -2545.51084 0.00000 DYNA PRESS> 0.00000 -1467.51136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470200 UPDECI: Nonbond update at step 470220 UPDECI: Nonbond update at step 470240 UPDECI: Nonbond update at step 470260 UPDECI: Nonbond update at step 470280 DYNA> 470300 940.60000 -3796.77888 2042.77853 -5839.55741 299.39505 DYNA PROP> 21.17687 -3778.17035 2100.35833 18.60853 2925.20267 DYNA INTERN> 684.24392 923.79108 0.00000 374.92997 318.35482 DYNA EXTERN> -1848.29123 -3745.26700 0.00000 -2547.31897 0.00000 DYNA PRESS> 0.00000 -1950.13512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470300 UPDECI: Nonbond update at step 470320 UPDECI: Nonbond update at step 470340 UPDECI: Nonbond update at step 470360 UPDECI: Nonbond update at step 470380 DYNA> 470400 940.80000 -3796.98567 2020.26885 -5817.25452 296.09598 DYNA PROP> 21.18624 -3778.03112 2077.47965 18.95455 1263.31939 DYNA INTERN> 653.96511 973.50890 0.00000 385.30576 308.91194 DYNA EXTERN> -1853.85844 -3742.89920 0.00000 -2542.18859 0.00000 DYNA PRESS> 0.00000 -842.21293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 470400 940.80000 -3796.98567 2020.26885 -5817.25452 296.09598 DYNA PROP> 21.18624 -3778.75989 2077.47965 18.22578 1263.31939 DYNA INTERN> 653.96511 973.50890 0.00000 385.30576 308.91194 DYNA EXTERN> -1853.85844 -3742.89920 0.00000 -2542.18859 0.00000 DYNA PRESS> 0.00000 -842.21293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470400 UPDECI: Nonbond update at step 470420 UPDECI: Nonbond update at step 470440 UPDECI: Nonbond update at step 470460 UPDECI: Nonbond update at step 470480 DYNA> 470500 941.00000 -3797.78813 2011.72181 -5809.50994 294.84330 DYNA PROP> 20.87848 -3777.69205 2067.47450 20.09607 3251.50663 DYNA INTERN> 656.46484 954.45432 0.00000 391.65119 321.55342 DYNA EXTERN> -1864.35832 -3730.47480 0.00000 -2538.80058 0.00000 DYNA PRESS> 0.00000 -2167.67108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470500 UPDECI: Nonbond update at step 470520 UPDECI: Nonbond update at step 470540 UPDECI: Nonbond update at step 470560 UPDECI: Nonbond update at step 470580 DYNA> 470600 941.20000 -3796.74422 2036.67012 -5833.41435 298.49979 DYNA PROP> 21.05371 -3777.82885 2093.37192 18.91538 1095.57296 DYNA INTERN> 663.14180 927.51044 0.00000 373.60816 304.69677 DYNA EXTERN> -1832.56369 -3731.25947 0.00000 -2538.54835 0.00000 DYNA PRESS> 0.00000 -730.38197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 470600 941.20000 -3796.74422 2036.67012 -5833.41435 298.49979 DYNA PROP> 21.05371 -3783.37384 2093.37192 13.37039 1095.57296 DYNA INTERN> 663.14180 927.51044 0.00000 373.60816 304.69677 DYNA EXTERN> -1832.56369 -3731.25947 0.00000 -2538.54835 0.00000 DYNA PRESS> 0.00000 -730.38197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470600 UPDECI: Nonbond update at step 470620 UPDECI: Nonbond update at step 470640 UPDECI: Nonbond update at step 470660 UPDECI: Nonbond update at step 470680 DYNA> 470700 941.40000 -3794.44520 2005.20835 -5799.65355 293.88867 DYNA PROP> 21.22322 -3777.53448 2063.54372 16.91072 1872.79100 DYNA INTERN> 674.20825 935.67279 0.00000 386.87698 319.76867 DYNA EXTERN> -1844.04495 -3734.38684 0.00000 -2537.74845 0.00000 DYNA PRESS> 0.00000 -1248.52734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470700 UPDECI: Nonbond update at step 470720 UPDECI: Nonbond update at step 470740 UPDECI: Nonbond update at step 470760 UPDECI: Nonbond update at step 470780 DYNA> 470800 941.60000 -3797.13910 2049.99264 -5847.13174 300.45237 DYNA PROP> 21.03628 -3776.77902 2106.30924 20.36008 3563.83593 DYNA INTERN> 661.98478 938.53634 0.00000 354.17749 316.31463 DYNA EXTERN> -1882.32670 -3683.14332 0.00000 -2552.67496 0.00000 DYNA PRESS> 0.00000 -2375.89062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 470800 941.60000 -3797.13910 2049.99264 -5847.13174 300.45237 DYNA PROP> 21.03628 -3775.42682 2106.30924 21.71228 3563.83593 DYNA INTERN> 661.98478 938.53634 0.00000 354.17749 316.31463 DYNA EXTERN> -1882.32670 -3683.14332 0.00000 -2552.67496 0.00000 DYNA PRESS> 0.00000 -2375.89062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470800 UPDECI: Nonbond update at step 470820 UPDECI: Nonbond update at step 470840 UPDECI: Nonbond update at step 470860 UPDECI: Nonbond update at step 470880 DYNA> 470900 941.80000 -3795.12146 1982.71075 -5777.83221 290.59136 DYNA PROP> 21.31953 -3777.04236 2040.63229 18.07910 2298.49410 DYNA INTERN> 679.53399 938.80611 0.00000 390.25900 328.56288 DYNA EXTERN> -1893.10336 -3678.79297 0.00000 -2543.09785 0.00000 DYNA PRESS> 0.00000 -1532.32940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470900 UPDECI: Nonbond update at step 470920 UPDECI: Nonbond update at step 470940 UPDECI: Nonbond update at step 470960 UPDECI: Nonbond update at step 470980 DYNA> 471000 942.00000 -3795.37392 1998.96453 -5794.33845 292.97356 DYNA PROP> 21.41487 -3776.20078 2056.50998 19.17315 2008.36917 DYNA INTERN> 690.13004 901.21877 0.00000 391.28622 326.65896 DYNA EXTERN> -1835.46657 -3756.88599 0.00000 -2511.27988 0.00000 DYNA PRESS> 0.00000 -1338.91278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 942.00000 -3796.86266 2036.96016 -5833.82282 298.54230 AVER PROP> 21.13330 -3777.77566 2094.23443 19.08700 2145.55725 AVER INTERN> 660.74868 939.39547 0.00000 381.00714 310.14222 AVER EXTERN> -1851.77452 -3731.23971 0.00000 -2542.10209 0.00000 AVER PRESS> 0.00000 -1430.37150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 942.00000 1.41971 23.77698 24.51983 3.48482 FLUC PROP> 0.21789 0.97799 23.23120 1.01316 661.89186 FLUC INTERN> 18.12533 20.31614 0.00000 14.32448 11.77450 FLUC EXTERN> 22.09182 30.79172 0.00000 7.62757 0.00000 FLUC PRESS> 0.00000 441.26124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.17690852E-03 3.17690852E-03 E AT STEP 0 : -3779.3657 -3779.3657 CORR. COEFFICIENT : 0.93773071 0.93773071 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 471000 942.00000 -3795.37392 1998.96453 -5794.33845 292.97356 DYNA PROP> 21.41487 -3782.42622 2056.50998 12.94770 2008.36917 DYNA INTERN> 690.13004 901.21877 0.00000 391.28622 326.65896 DYNA EXTERN> -1835.46657 -3756.88599 0.00000 -2511.27988 0.00000 DYNA PRESS> 0.00000 -1338.91278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471000 UPDECI: Nonbond update at step 471020 UPDECI: Nonbond update at step 471040 UPDECI: Nonbond update at step 471060 UPDECI: Nonbond update at step 471080 DYNA> 471100 942.20000 -3795.13527 2043.75108 -5838.88635 299.53759 DYNA PROP> 21.22355 -3775.79357 2101.68094 19.34170 1083.14176 DYNA INTERN> 652.10863 927.32250 0.00000 393.82595 307.76628 DYNA EXTERN> -1870.36287 -3727.10218 0.00000 -2522.44465 0.00000 DYNA PRESS> 0.00000 -722.09451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471100 UPDECI: Nonbond update at step 471120 UPDECI: Nonbond update at step 471140 UPDECI: Nonbond update at step 471160 UPDECI: Nonbond update at step 471180 DYNA> 471200 942.40000 -3793.96507 1992.74466 -5786.70972 292.06196 DYNA PROP> 21.23145 -3775.00766 2050.88223 18.95740 2457.81845 DYNA INTERN> 656.87966 965.64599 0.00000 419.32341 316.11497 DYNA EXTERN> -1875.66805 -3746.25222 0.00000 -2522.75348 0.00000 DYNA PRESS> 0.00000 -1638.54563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 471200 942.40000 -3793.96507 1992.74466 -5786.70972 292.06196 DYNA PROP> 21.23145 -3777.15859 2050.88223 16.80648 2457.81845 DYNA INTERN> 656.87966 965.64599 0.00000 419.32341 316.11497 DYNA EXTERN> -1875.66805 -3746.25222 0.00000 -2522.75348 0.00000 DYNA PRESS> 0.00000 -1638.54563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471200 UPDECI: Nonbond update at step 471220 UPDECI: Nonbond update at step 471240 UPDECI: Nonbond update at step 471260 UPDECI: Nonbond update at step 471280 DYNA> 471300 942.60000 -3794.59120 2030.76907 -5825.36027 297.63491 DYNA PROP> 21.18419 -3774.78937 2088.26569 19.80183 -546.29984 DYNA INTERN> 639.32453 988.70503 0.00000 390.33910 305.85774 DYNA EXTERN> -1890.26450 -3748.11606 0.00000 -2511.20610 0.00000 DYNA PRESS> 0.00000 364.19989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471300 UPDECI: Nonbond update at step 471320 UPDECI: Nonbond update at step 471340 UPDECI: Nonbond update at step 471360 UPDECI: Nonbond update at step 471380 DYNA> 471400 942.80000 -3795.37004 2031.45524 -5826.82528 297.73548 DYNA PROP> 21.27960 -3775.42279 2089.49490 19.94726 1709.85577 DYNA INTERN> 652.77355 955.74812 0.00000 372.67978 302.53665 DYNA EXTERN> -1877.65835 -3716.88326 0.00000 -2516.02178 0.00000 DYNA PRESS> 0.00000 -1139.90385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 471400 942.80000 -3795.37004 2031.45524 -5826.82528 297.73548 DYNA PROP> 21.27960 -3766.14197 2089.49490 29.22807 1709.85577 DYNA INTERN> 652.77355 955.74812 0.00000 372.67978 302.53665 DYNA EXTERN> -1877.65835 -3716.88326 0.00000 -2516.02178 0.00000 DYNA PRESS> 0.00000 -1139.90385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471400 UPDECI: Nonbond update at step 471420 UPDECI: Nonbond update at step 471440 UPDECI: Nonbond update at step 471460 UPDECI: Nonbond update at step 471480 DYNA> 471500 943.00000 -3795.43868 2033.21759 -5828.65627 297.99378 DYNA PROP> 21.39851 -3775.67495 2091.65396 19.76373 1924.48580 DYNA INTERN> 693.93532 915.23257 0.00000 408.99109 293.64643 DYNA EXTERN> -1858.85120 -3753.15847 0.00000 -2528.45202 0.00000 DYNA PRESS> 0.00000 -1282.99053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471500 UPDECI: Nonbond update at step 471520 UPDECI: Nonbond update at step 471540 UPDECI: Nonbond update at step 471560 UPDECI: Nonbond update at step 471580 DYNA> 471600 943.20000 -3793.48824 2009.70565 -5803.19390 294.54780 DYNA PROP> 21.47929 -3776.09798 2069.24631 17.39026 2242.48871 DYNA INTERN> 652.39646 955.91271 0.00000 377.77935 315.63800 DYNA EXTERN> -1831.84606 -3736.87181 0.00000 -2536.20255 0.00000 DYNA PRESS> 0.00000 -1494.99247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 471600 943.20000 -3793.48824 2009.70565 -5803.19390 294.54780 DYNA PROP> 21.47929 -3774.54249 2069.24631 18.94576 2242.48871 DYNA INTERN> 652.39646 955.91271 0.00000 377.77935 315.63800 DYNA EXTERN> -1831.84606 -3736.87181 0.00000 -2536.20255 0.00000 DYNA PRESS> 0.00000 -1494.99247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471600 UPDECI: Nonbond update at step 471620 UPDECI: Nonbond update at step 471640 UPDECI: Nonbond update at step 471660 UPDECI: Nonbond update at step 471680 DYNA> 471700 943.40000 -3794.91195 2056.31648 -5851.22843 301.37921 DYNA PROP> 20.98420 -3775.90958 2113.37868 19.00237 2598.18929 DYNA INTERN> 631.35187 954.47732 0.00000 382.25686 293.44745 DYNA EXTERN> -1871.56037 -3698.78561 0.00000 -2542.41594 0.00000 DYNA PRESS> 0.00000 -1732.12619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471700 UPDECI: Nonbond update at step 471720 UPDECI: Nonbond update at step 471740 UPDECI: Nonbond update at step 471760 UPDECI: Nonbond update at step 471780 DYNA> 471800 943.60000 -3794.10947 2030.47993 -5824.58941 297.59254 DYNA PROP> 21.32273 -3775.78283 2088.67433 18.32665 2486.02951 DYNA INTERN> 671.17080 933.18486 0.00000 405.24890 301.10556 DYNA EXTERN> -1882.18305 -3724.30391 0.00000 -2528.81258 0.00000 DYNA PRESS> 0.00000 -1657.35301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 471800 943.60000 -3794.10947 2030.47993 -5824.58941 297.59254 DYNA PROP> 21.32273 -3773.77134 2088.67433 20.33813 2486.02951 DYNA INTERN> 671.17080 933.18486 0.00000 405.24890 301.10556 DYNA EXTERN> -1882.18305 -3724.30391 0.00000 -2528.81258 0.00000 DYNA PRESS> 0.00000 -1657.35301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471800 UPDECI: Nonbond update at step 471820 UPDECI: Nonbond update at step 471840 UPDECI: Nonbond update at step 471860 UPDECI: Nonbond update at step 471880 DYNA> 471900 943.80000 -3794.28255 2031.52993 -5825.81248 297.74643 DYNA PROP> 21.29860 -3775.93556 2090.14774 18.34699 2893.86521 DYNA INTERN> 699.42260 908.60874 0.00000 380.46156 307.13537 DYNA EXTERN> -1854.02453 -3746.06389 0.00000 -2521.35231 0.00000 DYNA PRESS> 0.00000 -1929.24348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 471900 UPDECI: Nonbond update at step 471920 UPDECI: Nonbond update at step 471940 UPDECI: Nonbond update at step 471960 UPDECI: Nonbond update at step 471980 DYNA> 472000 944.00000 -3795.89496 2035.55034 -5831.44530 298.33567 DYNA PROP> 21.34983 -3776.62968 2093.80440 19.26528 2802.71669 DYNA INTERN> 685.15743 908.67099 0.00000 367.09817 319.13783 DYNA EXTERN> -1843.26953 -3734.84193 0.00000 -2533.39828 0.00000 DYNA PRESS> 0.00000 -1868.47780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 944.00000 -3795.01534 2035.91220 -5830.92754 298.38871 AVER PROP> 21.22913 -3775.72782 2093.76003 19.28752 2039.52483 AVER INTERN> 666.26144 934.80591 0.00000 389.86624 306.84357 AVER EXTERN> -1869.70703 -3734.04079 0.00000 -2524.95688 0.00000 AVER PRESS> 0.00000 -1359.68322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 944.00000 1.06377 23.35257 23.95862 3.42262 FLUC PROP> 0.20879 0.43166 22.81505 1.06503 817.30391 FLUC INTERN> 17.45659 20.57821 0.00000 14.56006 11.34488 FLUC EXTERN> 20.08842 19.98620 0.00000 9.67192 0.00000 FLUC PRESS> 0.00000 544.86927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.84888681E-04 -3.84888681E-04 E AT STEP 0 : -3775.5352 -3775.5352 CORR. COEFFICIENT : -0.25739550 -0.25739550 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 472000 944.00000 -3795.89496 2035.55034 -5831.44530 298.33567 DYNA PROP> 21.34983 -3767.79109 2093.80440 28.10387 2802.71669 DYNA INTERN> 685.15743 908.67099 0.00000 367.09817 319.13783 DYNA EXTERN> -1843.26953 -3734.84193 0.00000 -2533.39828 0.00000 DYNA PRESS> 0.00000 -1868.47780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472000 UPDECI: Nonbond update at step 472020 UPDECI: Nonbond update at step 472040 UPDECI: Nonbond update at step 472060 UPDECI: Nonbond update at step 472080 DYNA> 472100 944.20000 -3796.88295 2075.03191 -5871.91487 304.12220 DYNA PROP> 20.95070 -3776.32198 2131.23634 20.56097 1417.79261 DYNA INTERN> 665.88302 909.70266 0.00000 347.05311 314.31610 DYNA EXTERN> -1867.73835 -3690.35027 0.00000 -2550.78114 0.00000 DYNA PRESS> 0.00000 -945.19507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472100 UPDECI: Nonbond update at step 472120 UPDECI: Nonbond update at step 472140 UPDECI: Nonbond update at step 472160 UPDECI: Nonbond update at step 472180 DYNA> 472200 944.40000 -3794.72966 2022.01415 -5816.74381 296.35177 DYNA PROP> 21.42600 -3776.21783 2080.38520 18.51183 3163.56914 DYNA INTERN> 668.51265 933.13864 0.00000 369.79551 327.82637 DYNA EXTERN> -1858.63777 -3710.37996 0.00000 -2546.99924 0.00000 DYNA PRESS> 0.00000 -2109.04609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 472200 944.40000 -3794.72966 2022.01415 -5816.74381 296.35177 DYNA PROP> 21.42600 -3774.12376 2080.38520 20.60589 3163.56914 DYNA INTERN> 668.51265 933.13864 0.00000 369.79551 327.82637 DYNA EXTERN> -1858.63777 -3710.37996 0.00000 -2546.99924 0.00000 DYNA PRESS> 0.00000 -2109.04609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472200 UPDECI: Nonbond update at step 472220 UPDECI: Nonbond update at step 472240 UPDECI: Nonbond update at step 472260 UPDECI: Nonbond update at step 472280 DYNA> 472300 944.60000 -3795.70944 2073.67510 -5869.38455 303.92334 DYNA PROP> 21.02144 -3776.04754 2130.72223 19.66190 2094.27187 DYNA INTERN> 648.21088 910.63132 0.00000 373.45055 319.52558 DYNA EXTERN> -1850.44129 -3728.54085 0.00000 -2542.22074 0.00000 DYNA PRESS> 0.00000 -1396.18125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472300 UPDECI: Nonbond update at step 472320 UPDECI: Nonbond update at step 472340 UPDECI: Nonbond update at step 472360 UPDECI: Nonbond update at step 472380 DYNA> 472400 944.80000 -3793.01228 2027.00633 -5820.01860 297.08344 DYNA PROP> 21.62485 -3775.78836 2086.70971 17.22392 3382.60017 DYNA INTERN> 681.47097 967.55409 0.00000 372.33590 307.73521 DYNA EXTERN> -1869.15421 -3737.12228 0.00000 -2542.83829 0.00000 DYNA PRESS> 0.00000 -2255.06678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 472400 944.80000 -3793.01228 2027.00633 -5820.01860 297.08344 DYNA PROP> 21.62485 -3774.80024 2086.70971 18.21204 3382.60017 DYNA INTERN> 681.47097 967.55409 0.00000 372.33590 307.73521 DYNA EXTERN> -1869.15421 -3737.12228 0.00000 -2542.83829 0.00000 DYNA PRESS> 0.00000 -2255.06678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472400 UPDECI: Nonbond update at step 472420 UPDECI: Nonbond update at step 472440 UPDECI: Nonbond update at step 472460 UPDECI: Nonbond update at step 472480 DYNA> 472500 945.00000 -3793.02672 2021.30721 -5814.33394 296.24816 DYNA PROP> 21.48257 -3774.76749 2080.30485 18.25923 998.74808 DYNA INTERN> 679.02103 929.35506 0.00000 370.05872 340.08393 DYNA EXTERN> -1858.85901 -3764.99625 0.00000 -2508.99742 0.00000 DYNA PRESS> 0.00000 -665.83206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472500 UPDECI: Nonbond update at step 472520 UPDECI: Nonbond update at step 472540 UPDECI: Nonbond update at step 472560 UPDECI: Nonbond update at step 472580 DYNA> 472600 945.20000 -3794.51432 2042.78792 -5837.30224 299.39643 DYNA PROP> 21.06354 -3774.70636 2100.78707 19.80796 1493.94273 DYNA INTERN> 654.22481 951.30382 0.00000 392.68678 294.38274 DYNA EXTERN> -1864.50086 -3755.24879 0.00000 -2510.15074 0.00000 DYNA PRESS> 0.00000 -995.96182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 472600 945.20000 -3794.51432 2042.78792 -5837.30224 299.39643 DYNA PROP> 21.06354 -3776.53628 2100.78707 17.97804 1493.94273 DYNA INTERN> 654.22481 951.30382 0.00000 392.68678 294.38274 DYNA EXTERN> -1864.50086 -3755.24879 0.00000 -2510.15074 0.00000 DYNA PRESS> 0.00000 -995.96182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472600 UPDECI: Nonbond update at step 472620 UPDECI: Nonbond update at step 472640 UPDECI: Nonbond update at step 472660 UPDECI: Nonbond update at step 472680 DYNA> 472700 945.40000 -3794.21606 2014.09010 -5808.30616 295.19040 DYNA PROP> 21.46342 -3774.58852 2072.80619 19.62754 1411.10341 DYNA INTERN> 694.55503 928.53385 0.00000 370.90481 306.84444 DYNA EXTERN> -1875.45615 -3708.76734 0.00000 -2524.92081 0.00000 DYNA PRESS> 0.00000 -940.73561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472700 UPDECI: Nonbond update at step 472720 UPDECI: Nonbond update at step 472740 UPDECI: Nonbond update at step 472760 UPDECI: Nonbond update at step 472780 DYNA> 472800 945.60000 -3793.23115 2017.74676 -5810.97792 295.72633 DYNA PROP> 21.54612 -3774.61349 2077.01889 18.61767 1967.11200 DYNA INTERN> 679.07981 944.16162 0.00000 348.56324 314.36999 DYNA EXTERN> -1890.17494 -3676.95768 0.00000 -2530.01996 0.00000 DYNA PRESS> 0.00000 -1311.40800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 472800 945.60000 -3793.23115 2017.74676 -5810.97792 295.72633 DYNA PROP> 21.54612 -3781.50508 2077.01889 11.72608 1967.11200 DYNA INTERN> 679.07981 944.16162 0.00000 348.56324 314.36999 DYNA EXTERN> -1890.17494 -3676.95768 0.00000 -2530.01996 0.00000 DYNA PRESS> 0.00000 -1311.40800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472800 UPDECI: Nonbond update at step 472820 UPDECI: Nonbond update at step 472840 UPDECI: Nonbond update at step 472860 UPDECI: Nonbond update at step 472880 DYNA> 472900 945.80000 -3794.95990 2020.65083 -5815.61073 296.15196 DYNA PROP> 20.88308 -3774.35981 2078.07019 20.60009 2374.90283 DYNA INTERN> 678.50080 940.03056 0.00000 371.29140 323.11951 DYNA EXTERN> -1877.85030 -3723.74331 0.00000 -2526.95939 0.00000 DYNA PRESS> 0.00000 -1583.26855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 472900 UPDECI: Nonbond update at step 472920 UPDECI: Nonbond update at step 472940 UPDECI: Nonbond update at step 472960 UPDECI: Nonbond update at step 472980 DYNA> 473000 946.00000 -3794.82760 2025.57338 -5820.40098 296.87342 DYNA PROP> 21.45018 -3775.08774 2083.98830 19.73986 3178.20214 DYNA INTERN> 696.15027 937.80622 0.00000 372.34649 310.17475 DYNA EXTERN> -1833.53831 -3768.65204 0.00000 -2534.68836 0.00000 DYNA PRESS> 0.00000 -2118.80143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 946.00000 -3794.61730 2037.98515 -5832.60245 298.69252 AVER PROP> 21.24971 -3775.27029 2096.03477 19.34701 2118.65953 AVER INTERN> 667.52878 938.90162 0.00000 372.30437 309.94457 AVER EXTERN> -1866.28369 -3724.18212 0.00000 -2530.81598 0.00000 AVER PRESS> 0.00000 -1412.43968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 946.00000 1.31209 26.33211 26.99174 3.85930 FLUC PROP> 0.22773 0.80988 25.66299 1.21073 752.06252 FLUC INTERN> 17.38588 22.47361 0.00000 10.98318 13.15048 FLUC EXTERN> 17.27820 24.80674 0.00000 12.81605 0.00000 FLUC PRESS> 0.00000 501.37502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.52886934E-03 2.52886934E-03 E AT STEP 0 : -3776.5360 -3776.5360 CORR. COEFFICIENT : 0.90139245 0.90139245 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 473000 946.00000 -3794.82760 2025.57338 -5820.40098 296.87342 DYNA PROP> 21.45018 -3774.02419 2083.98830 20.80341 3178.20214 DYNA INTERN> 696.15027 937.80622 0.00000 372.34649 310.17475 DYNA EXTERN> -1833.53831 -3768.65204 0.00000 -2534.68836 0.00000 DYNA PRESS> 0.00000 -2118.80143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473000 UPDECI: Nonbond update at step 473020 UPDECI: Nonbond update at step 473040 UPDECI: Nonbond update at step 473060 UPDECI: Nonbond update at step 473080 DYNA> 473100 946.20000 -3794.17016 2042.40275 -5836.57291 299.33998 DYNA PROP> 21.03919 -3774.09809 2099.97072 20.07207 1708.09771 DYNA INTERN> 662.57884 925.65415 0.00000 376.64346 312.48574 DYNA EXTERN> -1849.24872 -3742.77937 0.00000 -2521.90701 0.00000 DYNA PRESS> 0.00000 -1138.73181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473100 UPDECI: Nonbond update at step 473120 UPDECI: Nonbond update at step 473140 UPDECI: Nonbond update at step 473160 UPDECI: Nonbond update at step 473180 DYNA> 473200 946.40000 -3794.53457 2060.77028 -5855.30485 302.03197 DYNA PROP> 21.00241 -3774.42552 2118.17869 20.10904 2339.55039 DYNA INTERN> 653.35435 946.73380 0.00000 384.92451 296.61529 DYNA EXTERN> -1878.29576 -3741.27731 0.00000 -2517.35973 0.00000 DYNA PRESS> 0.00000 -1559.70026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 473200 946.40000 -3794.53457 2060.77028 -5855.30485 302.03197 DYNA PROP> 21.00241 -3776.61475 2118.17869 17.91982 2339.55039 DYNA INTERN> 653.35435 946.73380 0.00000 384.92451 296.61529 DYNA EXTERN> -1878.29576 -3741.27731 0.00000 -2517.35973 0.00000 DYNA PRESS> 0.00000 -1559.70026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473200 UPDECI: Nonbond update at step 473220 UPDECI: Nonbond update at step 473240 UPDECI: Nonbond update at step 473260 UPDECI: Nonbond update at step 473280 DYNA> 473300 946.60000 -3793.87787 2037.25952 -5831.13739 298.58617 DYNA PROP> 21.15757 -3774.56214 2095.22168 19.31573 3347.46711 DYNA INTERN> 666.03157 926.35750 0.00000 404.07535 319.75339 DYNA EXTERN> -1879.72308 -3754.67472 0.00000 -2512.95741 0.00000 DYNA PRESS> 0.00000 -2231.64474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473300 UPDECI: Nonbond update at step 473320 UPDECI: Nonbond update at step 473340 UPDECI: Nonbond update at step 473360 UPDECI: Nonbond update at step 473380 DYNA> 473400 946.80000 -3792.10744 2012.86048 -5804.96792 295.01018 DYNA PROP> 21.69134 -3774.46636 2071.87905 17.64109 2808.60424 DYNA INTERN> 727.44839 958.35743 0.00000 379.93407 291.25252 DYNA EXTERN> -1906.45800 -3732.94056 0.00000 -2522.56177 0.00000 DYNA PRESS> 0.00000 -1872.40282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 473400 946.80000 -3792.10744 2012.86048 -5804.96792 295.01018 DYNA PROP> 21.69134 -3772.93734 2071.87905 19.17011 2808.60424 DYNA INTERN> 727.44839 958.35743 0.00000 379.93407 291.25252 DYNA EXTERN> -1906.45800 -3732.94056 0.00000 -2522.56177 0.00000 DYNA PRESS> 0.00000 -1872.40282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473400 UPDECI: Nonbond update at step 473420 UPDECI: Nonbond update at step 473440 UPDECI: Nonbond update at step 473460 UPDECI: Nonbond update at step 473480 DYNA> 473500 947.00000 -3792.43444 2049.71579 -5842.15023 300.41180 DYNA PROP> 21.22330 -3774.41683 2108.08500 18.01761 1750.77430 DYNA INTERN> 653.45093 930.68294 0.00000 411.17742 286.93186 DYNA EXTERN> -1910.78218 -3682.12580 0.00000 -2531.48540 0.00000 DYNA PRESS> 0.00000 -1167.18287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473500 UPDECI: Nonbond update at step 473520 UPDECI: Nonbond update at step 473540 UPDECI: Nonbond update at step 473560 UPDECI: Nonbond update at step 473580 DYNA> 473600 947.20000 -3793.18033 2015.41145 -5808.59178 295.38406 DYNA PROP> 21.18706 -3774.38367 2073.20575 18.79666 2240.21521 DYNA INTERN> 676.35860 972.00860 0.00000 372.63101 309.06167 DYNA EXTERN> -1884.54912 -3726.72865 0.00000 -2527.37389 0.00000 DYNA PRESS> 0.00000 -1493.47680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 473600 947.20000 -3793.18033 2015.41145 -5808.59178 295.38406 DYNA PROP> 21.18706 -3769.39539 2073.20575 23.78494 2240.21521 DYNA INTERN> 676.35860 972.00860 0.00000 372.63101 309.06167 DYNA EXTERN> -1884.54912 -3726.72865 0.00000 -2527.37389 0.00000 DYNA PRESS> 0.00000 -1493.47680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473600 UPDECI: Nonbond update at step 473620 UPDECI: Nonbond update at step 473640 UPDECI: Nonbond update at step 473660 UPDECI: Nonbond update at step 473680 DYNA> 473700 947.40000 -3794.86588 2046.29465 -5841.16053 299.91039 DYNA PROP> 20.83483 -3774.62152 2102.77926 20.24436 2199.30558 DYNA INTERN> 647.38600 934.27581 0.00000 382.62784 303.10018 DYNA EXTERN> -1893.27853 -3692.14123 0.00000 -2523.13060 0.00000 DYNA PRESS> 0.00000 -1466.20372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473700 UPDECI: Nonbond update at step 473720 UPDECI: Nonbond update at step 473740 UPDECI: Nonbond update at step 473760 UPDECI: Nonbond update at step 473780 DYNA> 473800 947.60000 -3794.18196 2061.77494 -5855.95690 302.17922 DYNA PROP> 20.90994 -3774.95198 2118.81574 19.22998 869.77170 DYNA INTERN> 650.83011 936.75157 0.00000 348.50680 314.36870 DYNA EXTERN> -1840.33072 -3735.16572 0.00000 -2530.91764 0.00000 DYNA PRESS> 0.00000 -579.84780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 473800 947.60000 -3794.18196 2061.77494 -5855.95690 302.17922 DYNA PROP> 20.90994 -3775.77152 2118.81574 18.41044 869.77170 DYNA INTERN> 650.83011 936.75157 0.00000 348.50680 314.36870 DYNA EXTERN> -1840.33072 -3735.16572 0.00000 -2530.91764 0.00000 DYNA PRESS> 0.00000 -579.84780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473800 UPDECI: Nonbond update at step 473820 UPDECI: Nonbond update at step 473840 UPDECI: Nonbond update at step 473860 UPDECI: Nonbond update at step 473880 DYNA> 473900 947.80000 -3792.08086 2042.09103 -5834.17189 299.29429 DYNA PROP> 21.25799 -3774.91089 2100.75590 17.16997 2181.53669 DYNA INTERN> 677.47497 934.00624 0.00000 385.28165 312.84735 DYNA EXTERN> -1874.37688 -3728.20575 0.00000 -2541.19947 0.00000 DYNA PRESS> 0.00000 -1454.35780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 473900 UPDECI: Nonbond update at step 473920 UPDECI: Nonbond update at step 473940 UPDECI: Nonbond update at step 473960 UPDECI: Nonbond update at step 473980 DYNA> 474000 948.00000 -3794.48916 2061.42300 -5855.91217 302.12764 DYNA PROP> 20.85331 -3774.41668 2117.67021 20.07248 1450.67235 DYNA INTERN> 648.87601 957.16558 0.00000 376.33972 306.94746 DYNA EXTERN> -1854.87647 -3743.45038 0.00000 -2546.91408 0.00000 DYNA PRESS> 0.00000 -967.11490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 948.00000 -3793.65505 2037.21358 -5830.86863 298.57944 AVER PROP> 21.15143 -3774.45113 2094.82022 19.20393 2064.63236 AVER INTERN> 666.77131 941.08715 0.00000 384.31078 308.80818 AVER EXTERN> -1875.70162 -3728.02298 0.00000 -2528.12146 0.00000 AVER PRESS> 0.00000 -1376.42157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 948.00000 1.06955 24.78853 25.38322 3.63307 FLUC PROP> 0.21657 0.36728 24.26117 1.11867 785.65290 FLUC INTERN> 18.44879 22.19742 0.00000 13.05658 12.88730 FLUC EXTERN> 21.26931 22.89828 0.00000 10.74188 0.00000 FLUC PRESS> 0.00000 523.76860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.89675470E-04 -4.89675470E-04 E AT STEP 0 : -3774.2060 -3774.2060 CORR. COEFFICIENT : -0.38487563 -0.38487563 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 474000 948.00000 -3794.48916 2061.42300 -5855.91217 302.12764 DYNA PROP> 20.85331 -3771.09152 2117.67021 23.39764 1450.67235 DYNA INTERN> 648.87601 957.16558 0.00000 376.33972 306.94746 DYNA EXTERN> -1854.87647 -3743.45038 0.00000 -2546.91408 0.00000 DYNA PRESS> 0.00000 -967.11490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474000 UPDECI: Nonbond update at step 474020 UPDECI: Nonbond update at step 474040 UPDECI: Nonbond update at step 474060 UPDECI: Nonbond update at step 474080 DYNA> 474100 948.20000 -3793.83147 2044.23980 -5838.07127 299.60922 DYNA PROP> 21.17809 -3774.85793 2101.90481 18.97354 2812.78204 DYNA INTERN> 683.63243 951.36168 0.00000 360.21943 285.55116 DYNA EXTERN> -1863.42673 -3702.38751 0.00000 -2553.02173 0.00000 DYNA PRESS> 0.00000 -1875.18803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474100 UPDECI: Nonbond update at step 474120 UPDECI: Nonbond update at step 474140 UPDECI: Nonbond update at step 474160 UPDECI: Nonbond update at step 474180 DYNA> 474200 948.40000 -3793.53730 2016.38417 -5809.92147 295.52663 DYNA PROP> 21.15831 -3774.14117 2074.57713 19.39613 2820.84200 DYNA INTERN> 695.05283 920.71288 0.00000 402.98494 299.58663 DYNA EXTERN> -1866.75065 -3711.31873 0.00000 -2550.18937 0.00000 DYNA PRESS> 0.00000 -1880.56133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 474200 948.40000 -3793.53730 2016.38417 -5809.92147 295.52663 DYNA PROP> 21.15831 -3767.06878 2074.57713 26.46852 2820.84200 DYNA INTERN> 695.05283 920.71288 0.00000 402.98494 299.58663 DYNA EXTERN> -1866.75065 -3711.31873 0.00000 -2550.18937 0.00000 DYNA PRESS> 0.00000 -1880.56133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474200 UPDECI: Nonbond update at step 474220 UPDECI: Nonbond update at step 474240 UPDECI: Nonbond update at step 474260 UPDECI: Nonbond update at step 474280 DYNA> 474300 948.60000 -3794.05839 2065.81054 -5859.86894 302.77069 DYNA PROP> 21.00152 -3773.90975 2123.31559 20.14864 749.77594 DYNA INTERN> 636.84018 919.39481 0.00000 388.37929 319.05041 DYNA EXTERN> -1845.88258 -3749.72699 0.00000 -2527.92405 0.00000 DYNA PRESS> 0.00000 -499.85063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474300 UPDECI: Nonbond update at step 474320 UPDECI: Nonbond update at step 474340 UPDECI: Nonbond update at step 474360 UPDECI: Nonbond update at step 474380 DYNA> 474400 948.80000 -3793.28018 2040.30806 -5833.58824 299.03298 DYNA PROP> 21.17598 -3774.70463 2099.18237 18.57556 702.47391 DYNA INTERN> 633.07607 992.80817 0.00000 383.38384 301.45305 DYNA EXTERN> -1875.63292 -3736.19133 0.00000 -2532.48512 0.00000 DYNA PRESS> 0.00000 -468.31594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 474400 948.80000 -3793.28018 2040.30806 -5833.58824 299.03298 DYNA PROP> 21.17598 -3769.97782 2099.18237 23.30237 702.47391 DYNA INTERN> 633.07607 992.80817 0.00000 383.38384 301.45305 DYNA EXTERN> -1875.63292 -3736.19133 0.00000 -2532.48512 0.00000 DYNA PRESS> 0.00000 -468.31594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474400 UPDECI: Nonbond update at step 474420 UPDECI: Nonbond update at step 474440 UPDECI: Nonbond update at step 474460 UPDECI: Nonbond update at step 474480 DYNA> 474500 949.00000 -3793.31021 2048.07537 -5841.38557 300.17137 DYNA PROP> 21.17183 -3773.73268 2105.85707 19.57753 1955.00808 DYNA INTERN> 667.00289 947.28958 0.00000 377.57918 312.15916 DYNA EXTERN> -1889.98235 -3735.21500 0.00000 -2520.21903 0.00000 DYNA PRESS> 0.00000 -1303.33872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474500 UPDECI: Nonbond update at step 474520 UPDECI: Nonbond update at step 474540 UPDECI: Nonbond update at step 474560 UPDECI: Nonbond update at step 474580 DYNA> 474600 949.20000 -3790.81052 1996.54779 -5787.35831 292.61935 DYNA PROP> 21.58327 -3773.11679 2056.27486 17.69373 2966.02926 DYNA INTERN> 675.15469 972.11075 0.00000 391.12699 302.71609 DYNA EXTERN> -1911.32198 -3686.77550 0.00000 -2530.36936 0.00000 DYNA PRESS> 0.00000 -1977.35284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 474600 949.20000 -3790.81052 1996.54779 -5787.35831 292.61935 DYNA PROP> 21.58327 -3766.95320 2056.27486 23.85732 2966.02926 DYNA INTERN> 675.15469 972.11075 0.00000 391.12699 302.71609 DYNA EXTERN> -1911.32198 -3686.77550 0.00000 -2530.36936 0.00000 DYNA PRESS> 0.00000 -1977.35284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474600 UPDECI: Nonbond update at step 474620 UPDECI: Nonbond update at step 474640 UPDECI: Nonbond update at step 474660 UPDECI: Nonbond update at step 474680 DYNA> 474700 949.40000 -3793.73200 2061.65396 -5855.38596 302.16149 DYNA PROP> 21.07968 -3773.66757 2118.93897 20.06444 2583.50154 DYNA INTERN> 658.17145 923.29339 0.00000 384.41238 295.71298 DYNA EXTERN> -1874.99512 -3693.60443 0.00000 -2548.37662 0.00000 DYNA PRESS> 0.00000 -1722.33436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474700 UPDECI: Nonbond update at step 474720 UPDECI: Nonbond update at step 474740 UPDECI: Nonbond update at step 474760 UPDECI: Nonbond update at step 474780 DYNA> 474800 949.60000 -3791.20548 2013.24203 -5804.44751 295.06611 DYNA PROP> 21.43673 -3773.53920 2072.85746 17.66628 2170.81776 DYNA INTERN> 691.41813 948.95942 0.00000 384.84009 291.62756 DYNA EXTERN> -1880.02311 -3697.88357 0.00000 -2543.38603 0.00000 DYNA PRESS> 0.00000 -1447.21184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 474800 949.60000 -3791.20548 2013.24203 -5804.44751 295.06611 DYNA PROP> 21.43673 -3769.33969 2072.85746 21.86579 2170.81776 DYNA INTERN> 691.41813 948.95942 0.00000 384.84009 291.62756 DYNA EXTERN> -1880.02311 -3697.88357 0.00000 -2543.38603 0.00000 DYNA PRESS> 0.00000 -1447.21184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474800 UPDECI: Nonbond update at step 474820 UPDECI: Nonbond update at step 474840 UPDECI: Nonbond update at step 474860 UPDECI: Nonbond update at step 474880 DYNA> 474900 949.80000 -3792.68058 2021.99565 -5814.67623 296.34906 DYNA PROP> 21.19439 -3773.60478 2079.96570 19.07580 3181.57534 DYNA INTERN> 668.71525 951.78849 0.00000 389.48749 288.54124 DYNA EXTERN> -1835.12645 -3729.99799 0.00000 -2548.08425 0.00000 DYNA PRESS> 0.00000 -2121.05022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 474900 UPDECI: Nonbond update at step 474920 UPDECI: Nonbond update at step 474940 UPDECI: Nonbond update at step 474960 UPDECI: Nonbond update at step 474980 DYNA> 475000 950.00000 -3792.82762 2044.20142 -5837.02904 299.60360 DYNA PROP> 21.24121 -3773.71121 2101.93189 19.11641 1521.30043 DYNA INTERN> 662.85979 921.97930 0.00000 388.63500 306.68221 DYNA EXTERN> -1849.22147 -3727.33960 0.00000 -2540.62427 0.00000 DYNA PRESS> 0.00000 -1014.20028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 950.00000 -3793.17628 2040.86126 -5834.03754 299.11405 AVER PROP> 21.19891 -3773.87423 2098.77880 19.30205 2150.24979 AVER INTERN> 666.13003 942.02348 0.00000 381.47013 301.21914 AVER EXTERN> -1863.75257 -3722.09618 0.00000 -2539.03158 0.00000 AVER PRESS> 0.00000 -1433.49986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 950.00000 1.26677 26.47683 27.21796 3.88051 FLUC PROP> 0.23460 0.57103 25.84993 1.26761 696.39301 FLUC INTERN> 18.55734 21.58610 0.00000 12.51788 11.58666 FLUC EXTERN> 21.73896 21.77451 0.00000 10.90378 0.00000 FLUC PRESS> 0.00000 464.26201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.40153176E-03 1.40153176E-03 E AT STEP 0 : -3774.5757 -3774.5757 CORR. COEFFICIENT : 0.70852475 0.70852475 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 475000 950.00000 -3792.82762 2044.20142 -5837.02904 299.60360 DYNA PROP> 21.24121 -3777.18492 2101.93189 15.64270 1521.30043 DYNA INTERN> 662.85979 921.97930 0.00000 388.63500 306.68221 DYNA EXTERN> -1849.22147 -3727.33960 0.00000 -2540.62427 0.00000 DYNA PRESS> 0.00000 -1014.20028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475000 UPDECI: Nonbond update at step 475020 UPDECI: Nonbond update at step 475040 UPDECI: Nonbond update at step 475060 UPDECI: Nonbond update at step 475080 DYNA> 475100 950.20000 -3791.02577 2051.17878 -5842.20455 300.62622 DYNA PROP> 21.47577 -3772.65883 2109.84313 18.36694 2106.34299 DYNA INTERN> 678.61373 926.79284 0.00000 369.24350 289.24645 DYNA EXTERN> -1841.66046 -3732.06215 0.00000 -2532.37846 0.00000 DYNA PRESS> 0.00000 -1404.22866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475100 UPDECI: Nonbond update at step 475120 UPDECI: Nonbond update at step 475140 UPDECI: Nonbond update at step 475160 UPDECI: Nonbond update at step 475180 DYNA> 475200 950.40000 -3788.78824 2033.96802 -5822.75627 298.10376 DYNA PROP> 21.46859 -3771.08704 2092.61127 17.70121 1144.46687 DYNA INTERN> 687.18797 928.25132 0.00000 368.76741 283.36599 DYNA EXTERN> -1813.64187 -3766.05344 0.00000 -2510.63364 0.00000 DYNA PRESS> 0.00000 -762.97791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 475200 950.40000 -3788.78824 2033.96802 -5822.75627 298.10376 DYNA PROP> 21.46859 -3767.63067 2092.61127 21.15757 1144.46687 DYNA INTERN> 687.18797 928.25132 0.00000 368.76741 283.36599 DYNA EXTERN> -1813.64187 -3766.05344 0.00000 -2510.63364 0.00000 DYNA PRESS> 0.00000 -762.97791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475200 UPDECI: Nonbond update at step 475220 UPDECI: Nonbond update at step 475240 UPDECI: Nonbond update at step 475260 UPDECI: Nonbond update at step 475280 DYNA> 475300 950.60000 -3791.34665 2045.46853 -5836.81518 299.78931 DYNA PROP> 20.91085 -3770.61691 2101.89775 20.72974 2887.65388 DYNA INTERN> 671.88215 920.12340 0.00000 369.06360 313.27691 DYNA EXTERN> -1853.57387 -3754.84608 0.00000 -2502.74129 0.00000 DYNA PRESS> 0.00000 -1925.10259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475300 UPDECI: Nonbond update at step 475320 UPDECI: Nonbond update at step 475340 UPDECI: Nonbond update at step 475360 UPDECI: Nonbond update at step 475380 DYNA> 475400 950.80000 -3789.84693 2034.67863 -5824.52556 298.20791 DYNA PROP> 21.24924 -3770.67814 2092.71512 19.16879 1302.95966 DYNA INTERN> 671.24342 960.49945 0.00000 369.23678 294.69426 DYNA EXTERN> -1873.84173 -3753.99767 0.00000 -2492.36007 0.00000 DYNA PRESS> 0.00000 -868.63978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 475400 950.80000 -3789.84693 2034.67863 -5824.52556 298.20791 DYNA PROP> 21.24924 -3766.91630 2092.71512 22.93062 1302.95966 DYNA INTERN> 671.24342 960.49945 0.00000 369.23678 294.69426 DYNA EXTERN> -1873.84173 -3753.99767 0.00000 -2492.36007 0.00000 DYNA PRESS> 0.00000 -868.63978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475400 UPDECI: Nonbond update at step 475420 UPDECI: Nonbond update at step 475440 UPDECI: Nonbond update at step 475460 UPDECI: Nonbond update at step 475480 DYNA> 475500 951.00000 -3790.54218 2010.17292 -5800.71510 294.61629 DYNA PROP> 21.12046 -3771.54400 2068.10579 18.99818 2702.79014 DYNA INTERN> 665.64459 957.45290 0.00000 378.29547 291.03085 DYNA EXTERN> -1877.84146 -3678.65859 0.00000 -2536.63886 0.00000 DYNA PRESS> 0.00000 -1801.86010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475500 UPDECI: Nonbond update at step 475520 UPDECI: Nonbond update at step 475540 UPDECI: Nonbond update at step 475560 UPDECI: Nonbond update at step 475580 DYNA> 475600 951.20000 -3791.32464 2033.03111 -5824.35576 297.96645 DYNA PROP> 21.08177 -3772.63642 2090.65597 18.68822 932.88775 DYNA INTERN> 667.26181 952.17404 0.00000 395.81325 290.58388 DYNA EXTERN> -1852.46505 -3729.25647 0.00000 -2548.46722 0.00000 DYNA PRESS> 0.00000 -621.92517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 475600 951.20000 -3791.32464 2033.03111 -5824.35576 297.96645 DYNA PROP> 21.08177 -3769.28473 2090.65597 22.03991 932.88775 DYNA INTERN> 667.26181 952.17404 0.00000 395.81325 290.58388 DYNA EXTERN> -1852.46505 -3729.25647 0.00000 -2548.46722 0.00000 DYNA PRESS> 0.00000 -621.92517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475600 UPDECI: Nonbond update at step 475620 UPDECI: Nonbond update at step 475640 UPDECI: Nonbond update at step 475660 UPDECI: Nonbond update at step 475680 DYNA> 475700 951.40000 -3790.00555 2004.18014 -5794.18569 293.73797 DYNA PROP> 21.27945 -3772.70532 2062.79576 17.30023 3368.71217 DYNA INTERN> 681.03552 952.23319 0.00000 369.80980 304.88413 DYNA EXTERN> -1842.94190 -3712.10369 0.00000 -2547.10274 0.00000 DYNA PRESS> 0.00000 -2245.80812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475700 UPDECI: Nonbond update at step 475720 UPDECI: Nonbond update at step 475740 UPDECI: Nonbond update at step 475760 UPDECI: Nonbond update at step 475780 DYNA> 475800 951.60000 -3791.70024 2027.75100 -5819.45124 297.19258 DYNA PROP> 21.01230 -3772.48553 2084.63750 19.21471 2447.66727 DYNA INTERN> 666.72788 922.20816 0.00000 379.51120 316.11493 DYNA EXTERN> -1835.89689 -3729.07355 0.00000 -2539.04299 0.00000 DYNA PRESS> 0.00000 -1631.77818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 475800 951.60000 -3791.70024 2027.75100 -5819.45124 297.19258 DYNA PROP> 21.01230 -3773.81291 2084.63750 17.88732 2447.66727 DYNA INTERN> 666.72788 922.20816 0.00000 379.51120 316.11493 DYNA EXTERN> -1835.89689 -3729.07355 0.00000 -2539.04299 0.00000 DYNA PRESS> 0.00000 -1631.77818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475800 UPDECI: Nonbond update at step 475820 UPDECI: Nonbond update at step 475840 UPDECI: Nonbond update at step 475860 UPDECI: Nonbond update at step 475880 DYNA> 475900 951.80000 -3790.39054 2027.70086 -5818.09141 297.18523 DYNA PROP> 21.19516 -3772.65553 2085.67145 17.73502 1582.69372 DYNA INTERN> 653.76697 945.32163 0.00000 362.78032 318.49910 DYNA EXTERN> -1853.77786 -3704.94865 0.00000 -2539.73292 0.00000 DYNA PRESS> 0.00000 -1055.12915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 475900 UPDECI: Nonbond update at step 475920 UPDECI: Nonbond update at step 475940 UPDECI: Nonbond update at step 475960 UPDECI: Nonbond update at step 475980 DYNA> 476000 952.00000 -3790.56648 2015.65464 -5806.22112 295.41970 DYNA PROP> 21.25884 -3773.77678 2074.42960 16.78970 4316.35118 DYNA INTERN> 686.56996 936.37985 0.00000 365.96979 316.16488 DYNA EXTERN> -1864.91180 -3694.94382 0.00000 -2551.44996 0.00000 DYNA PRESS> 0.00000 -2877.56745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 952.00000 -3791.15427 2039.85997 -5831.01425 298.96730 AVER PROP> 21.13455 -3772.01726 2097.26654 19.13702 2110.89425 AVER INTERN> 664.85477 939.92275 0.00000 378.44328 301.39060 AVER EXTERN> -1857.12155 -3727.99967 0.00000 -2530.50443 0.00000 AVER PRESS> 0.00000 -1407.26283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 952.00000 1.26639 23.87144 24.28153 3.49866 FLUC PROP> 0.20216 0.88180 23.36257 1.03871 785.71402 FLUC INTERN> 17.77173 20.10509 0.00000 12.42795 11.58223 FLUC EXTERN> 22.56986 22.25464 0.00000 17.86543 0.00000 FLUC PRESS> 0.00000 523.80935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.27478734E-03 -1.27478734E-03 E AT STEP 0 : -3771.3792 -3771.3792 CORR. COEFFICIENT : -0.41732939 -0.41732939 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 476000 952.00000 -3790.56648 2015.65464 -5806.22112 295.41970 DYNA PROP> 21.25884 -3766.78591 2074.42960 23.78057 4316.35118 DYNA INTERN> 686.56996 936.37985 0.00000 365.96979 316.16488 DYNA EXTERN> -1864.91180 -3694.94382 0.00000 -2551.44996 0.00000 DYNA PRESS> 0.00000 -2877.56745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476000 UPDECI: Nonbond update at step 476020 UPDECI: Nonbond update at step 476040 UPDECI: Nonbond update at step 476060 UPDECI: Nonbond update at step 476080 DYNA> 476100 952.20000 -3792.70954 2026.53555 -5819.24509 297.01444 DYNA PROP> 20.77798 -3772.57322 2081.99662 20.13631 2629.53124 DYNA INTERN> 648.99721 949.82687 0.00000 409.24047 317.13920 DYNA EXTERN> -1867.33458 -3742.52120 0.00000 -2534.59306 0.00000 DYNA PRESS> 0.00000 -1753.02083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476100 UPDECI: Nonbond update at step 476120 UPDECI: Nonbond update at step 476140 UPDECI: Nonbond update at step 476160 UPDECI: Nonbond update at step 476180 DYNA> 476200 952.40000 -3792.85828 2072.01514 -5864.87342 303.68005 DYNA PROP> 20.80328 -3772.31040 2127.43747 20.54789 1188.72203 DYNA INTERN> 649.47067 920.86751 0.00000 388.36833 293.16889 DYNA EXTERN> -1859.49294 -3733.91179 0.00000 -2523.34410 0.00000 DYNA PRESS> 0.00000 -792.48136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 476200 952.40000 -3792.85828 2072.01514 -5864.87342 303.68005 DYNA PROP> 20.80328 -3778.97555 2127.43747 13.88274 1188.72203 DYNA INTERN> 649.47067 920.86751 0.00000 388.36833 293.16889 DYNA EXTERN> -1859.49294 -3733.91179 0.00000 -2523.34410 0.00000 DYNA PRESS> 0.00000 -792.48136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476200 UPDECI: Nonbond update at step 476220 UPDECI: Nonbond update at step 476240 UPDECI: Nonbond update at step 476260 UPDECI: Nonbond update at step 476280 DYNA> 476300 952.60000 -3792.02084 2053.96901 -5845.98985 301.03516 DYNA PROP> 20.65790 -3771.46328 2109.09863 20.55756 2563.84832 DYNA INTERN> 640.48798 959.56477 0.00000 378.92401 291.95618 DYNA EXTERN> -1875.62937 -3722.17330 0.00000 -2519.12012 0.00000 DYNA PRESS> 0.00000 -1709.23221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476300 UPDECI: Nonbond update at step 476320 UPDECI: Nonbond update at step 476340 UPDECI: Nonbond update at step 476360 UPDECI: Nonbond update at step 476380 DYNA> 476400 952.80000 -3789.30113 2021.05277 -5810.35391 296.21087 DYNA PROP> 20.99993 -3771.08610 2078.04527 18.21503 1865.47564 DYNA INTERN> 650.70042 945.08939 0.00000 386.72380 304.76084 DYNA EXTERN> -1848.21203 -3746.43265 0.00000 -2502.98368 0.00000 DYNA PRESS> 0.00000 -1243.65043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 476400 952.80000 -3789.30113 2021.05277 -5810.35391 296.21087 DYNA PROP> 20.99993 -3774.23342 2078.04527 15.06771 1865.47564 DYNA INTERN> 650.70042 945.08939 0.00000 386.72380 304.76084 DYNA EXTERN> -1848.21203 -3746.43265 0.00000 -2502.98368 0.00000 DYNA PRESS> 0.00000 -1243.65043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476400 UPDECI: Nonbond update at step 476420 UPDECI: Nonbond update at step 476440 UPDECI: Nonbond update at step 476460 UPDECI: Nonbond update at step 476480 DYNA> 476500 953.00000 -3788.62369 2006.33986 -5794.96355 294.05451 DYNA PROP> 20.96096 -3770.82144 2063.68894 17.80225 1308.23859 DYNA INTERN> 641.79172 966.49928 0.00000 383.94561 304.39037 DYNA EXTERN> -1835.25550 -3734.93487 0.00000 -2521.40016 0.00000 DYNA PRESS> 0.00000 -872.15906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476500 UPDECI: Nonbond update at step 476520 UPDECI: Nonbond update at step 476540 UPDECI: Nonbond update at step 476560 UPDECI: Nonbond update at step 476580 DYNA> 476600 953.20000 -3790.02325 2062.54025 -5852.56350 302.29138 DYNA PROP> 20.86561 -3770.84169 2118.98670 19.18155 1367.73959 DYNA INTERN> 658.84748 928.14772 0.00000 388.33602 280.09145 DYNA EXTERN> -1861.05667 -3730.80021 0.00000 -2516.12928 0.00000 DYNA PRESS> 0.00000 -911.82639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 476600 953.20000 -3790.02325 2062.54025 -5852.56350 302.29138 DYNA PROP> 20.86561 -3769.50445 2118.98670 20.51880 1367.73959 DYNA INTERN> 658.84748 928.14772 0.00000 388.33602 280.09145 DYNA EXTERN> -1861.05667 -3730.80021 0.00000 -2516.12928 0.00000 DYNA PRESS> 0.00000 -911.82639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476600 UPDECI: Nonbond update at step 476620 UPDECI: Nonbond update at step 476640 UPDECI: Nonbond update at step 476660 UPDECI: Nonbond update at step 476680 DYNA> 476700 953.40000 -3790.06287 2018.96039 -5809.02326 295.90420 DYNA PROP> 21.11015 -3770.97990 2075.68533 19.08297 1840.52096 DYNA INTERN> 660.10875 940.64956 0.00000 393.59184 299.64179 DYNA EXTERN> -1859.20064 -3715.14658 0.00000 -2528.66799 0.00000 DYNA PRESS> 0.00000 -1227.01397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476700 UPDECI: Nonbond update at step 476720 UPDECI: Nonbond update at step 476740 UPDECI: Nonbond update at step 476760 UPDECI: Nonbond update at step 476780 DYNA> 476800 953.60000 -3790.07701 2037.46838 -5827.54539 298.61678 DYNA PROP> 20.83907 -3770.59469 2093.36923 19.48232 1535.13777 DYNA INTERN> 657.03985 927.68663 0.00000 362.12142 311.12939 DYNA EXTERN> -1868.81873 -3678.75545 0.00000 -2537.94851 0.00000 DYNA PRESS> 0.00000 -1023.42518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 476800 953.60000 -3790.07701 2037.46838 -5827.54539 298.61678 DYNA PROP> 20.83907 -3771.82916 2093.36923 18.24785 1535.13777 DYNA INTERN> 657.03985 927.68663 0.00000 362.12142 311.12939 DYNA EXTERN> -1868.81873 -3678.75545 0.00000 -2537.94851 0.00000 DYNA PRESS> 0.00000 -1023.42518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476800 UPDECI: Nonbond update at step 476820 UPDECI: Nonbond update at step 476840 UPDECI: Nonbond update at step 476860 UPDECI: Nonbond update at step 476880 DYNA> 476900 953.80000 -3789.47472 2051.17348 -5840.64821 300.62544 DYNA PROP> 20.55614 -3769.52207 2106.59080 19.95265 1848.68176 DYNA INTERN> 607.93046 967.77815 0.00000 363.45544 319.83061 DYNA EXTERN> -1873.24844 -3703.64020 0.00000 -2522.75424 0.00000 DYNA PRESS> 0.00000 -1232.45450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 476900 UPDECI: Nonbond update at step 476920 UPDECI: Nonbond update at step 476940 UPDECI: Nonbond update at step 476960 UPDECI: Nonbond update at step 476980 DYNA> 477000 954.00000 -3789.51820 2030.19802 -5819.71622 297.55122 DYNA PROP> 20.81975 -3769.34348 2086.02653 20.17472 3190.65838 DYNA INTERN> 659.25495 1004.59674 0.00000 373.54163 289.97398 DYNA EXTERN> -1912.41976 -3708.17533 0.00000 -2526.48842 0.00000 DYNA PRESS> 0.00000 -2127.10559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 954.00000 -3790.05071 2040.88737 -5830.93809 299.11788 AVER PROP> 20.95927 -3771.15892 2097.56104 18.89179 2064.49524 AVER INTERN> 655.58306 941.86280 0.00000 381.10344 302.31071 AVER EXTERN> -1865.37554 -3721.88300 0.00000 -2524.53956 0.00000 AVER PRESS> 0.00000 -1376.33016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 954.00000 1.50437 22.85566 23.65396 3.34979 FLUC PROP> 0.21245 1.04671 22.20188 1.16529 751.67703 FLUC INTERN> 18.44302 21.06042 0.00000 10.66330 12.05053 FLUC EXTERN> 18.89777 23.83221 0.00000 10.20011 0.00000 FLUC PRESS> 0.00000 501.11802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.38275535E-03 3.38275535E-03 E AT STEP 0 : -3772.8520 -3772.8520 CORR. COEFFICIENT : 0.93293993 0.93293993 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 477000 954.00000 -3789.51820 2030.19802 -5819.71622 297.55122 DYNA PROP> 20.81975 -3766.90775 2086.02653 22.61045 3190.65838 DYNA INTERN> 659.25495 1004.59674 0.00000 373.54163 289.97398 DYNA EXTERN> -1912.41976 -3708.17533 0.00000 -2526.48842 0.00000 DYNA PRESS> 0.00000 -2127.10559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477000 UPDECI: Nonbond update at step 477020 UPDECI: Nonbond update at step 477040 UPDECI: Nonbond update at step 477060 UPDECI: Nonbond update at step 477080 DYNA> 477100 954.20000 -3790.11233 2081.48154 -5871.59387 305.06747 DYNA PROP> 20.92563 -3770.24544 2137.48470 19.86689 2965.99714 DYNA INTERN> 661.00205 897.63031 0.00000 391.41754 309.82655 DYNA EXTERN> -1859.49958 -3752.13960 0.00000 -2519.83113 0.00000 DYNA PRESS> 0.00000 -1977.33143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477100 UPDECI: Nonbond update at step 477120 UPDECI: Nonbond update at step 477140 UPDECI: Nonbond update at step 477160 UPDECI: Nonbond update at step 477180 DYNA> 477200 954.40000 -3787.50723 2004.41862 -5791.92585 293.77292 DYNA PROP> 21.45062 -3771.67226 2064.06065 15.83497 2586.32064 DYNA INTERN> 682.83524 970.08461 0.00000 367.24436 316.91853 DYNA EXTERN> -1842.59581 -3753.69815 0.00000 -2532.71463 0.00000 DYNA PRESS> 0.00000 -1724.21376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 477200 954.40000 -3787.50723 2004.41862 -5791.92585 293.77292 DYNA PROP> 21.45062 -3768.97575 2064.06065 18.53148 2586.32064 DYNA INTERN> 682.83524 970.08461 0.00000 367.24436 316.91853 DYNA EXTERN> -1842.59581 -3753.69815 0.00000 -2532.71463 0.00000 DYNA PRESS> 0.00000 -1724.21376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477200 UPDECI: Nonbond update at step 477220 UPDECI: Nonbond update at step 477240 UPDECI: Nonbond update at step 477260 UPDECI: Nonbond update at step 477280 DYNA> 477300 954.60000 -3789.43230 2021.83749 -5811.26979 296.32588 DYNA PROP> 21.05768 -3770.82063 2079.18518 18.61167 3009.85317 DYNA INTERN> 669.38560 977.65179 0.00000 379.89069 306.98780 DYNA EXTERN> -1873.90941 -3736.47935 0.00000 -2534.79690 0.00000 DYNA PRESS> 0.00000 -2006.56878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477300 UPDECI: Nonbond update at step 477320 UPDECI: Nonbond update at step 477340 UPDECI: Nonbond update at step 477360 UPDECI: Nonbond update at step 477380 DYNA> 477400 954.80000 -3787.97639 2010.89694 -5798.87334 294.72240 DYNA PROP> 21.39668 -3770.40269 2069.41680 17.57370 2807.06911 DYNA INTERN> 708.25488 944.87925 0.00000 375.14149 300.33044 DYNA EXTERN> -1856.12409 -3745.55588 0.00000 -2525.79942 0.00000 DYNA PRESS> 0.00000 -1871.37941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 477400 954.80000 -3787.97639 2010.89694 -5798.87334 294.72240 DYNA PROP> 21.39668 -3767.00901 2069.41680 20.96738 2807.06911 DYNA INTERN> 708.25488 944.87925 0.00000 375.14149 300.33044 DYNA EXTERN> -1856.12409 -3745.55588 0.00000 -2525.79942 0.00000 DYNA PRESS> 0.00000 -1871.37941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477400 UPDECI: Nonbond update at step 477420 UPDECI: Nonbond update at step 477440 UPDECI: Nonbond update at step 477460 UPDECI: Nonbond update at step 477480 DYNA> 477500 955.00000 -3788.45293 2049.31665 -5837.76957 300.35330 DYNA PROP> 21.09481 -3770.23939 2107.54537 18.21353 2552.31913 DYNA INTERN> 664.46139 932.31255 0.00000 381.95365 316.71863 DYNA EXTERN> -1898.90906 -3720.36307 0.00000 -2513.94366 0.00000 DYNA PRESS> 0.00000 -1701.54609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477500 UPDECI: Nonbond update at step 477520 UPDECI: Nonbond update at step 477540 UPDECI: Nonbond update at step 477560 UPDECI: Nonbond update at step 477580 DYNA> 477600 955.20000 -3786.79203 2021.50163 -5808.29366 296.27665 DYNA PROP> 21.19337 -3769.53657 2080.72425 17.25546 1466.75966 DYNA INTERN> 660.23083 920.29461 0.00000 405.39077 315.53266 DYNA EXTERN> -1868.90424 -3733.41946 0.00000 -2507.41884 0.00000 DYNA PRESS> 0.00000 -977.83977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 477600 955.20000 -3786.79203 2021.50163 -5808.29366 296.27665 DYNA PROP> 21.19337 -3764.23254 2080.72425 22.55950 1466.75966 DYNA INTERN> 660.23083 920.29461 0.00000 405.39077 315.53266 DYNA EXTERN> -1868.90424 -3733.41946 0.00000 -2507.41884 0.00000 DYNA PRESS> 0.00000 -977.83977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477600 UPDECI: Nonbond update at step 477620 UPDECI: Nonbond update at step 477640 UPDECI: Nonbond update at step 477660 UPDECI: Nonbond update at step 477680 DYNA> 477700 955.40000 -3787.74790 2031.95264 -5819.70054 297.80838 DYNA PROP> 21.08026 -3768.97288 2089.91840 18.77502 2639.86704 DYNA INTERN> 677.66799 962.75881 0.00000 377.72664 301.69645 DYNA EXTERN> -1886.08760 -3748.07762 0.00000 -2505.38521 0.00000 DYNA PRESS> 0.00000 -1759.91136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477700 UPDECI: Nonbond update at step 477720 UPDECI: Nonbond update at step 477740 UPDECI: Nonbond update at step 477760 UPDECI: Nonbond update at step 477780 DYNA> 477800 955.60000 -3788.31433 2040.05854 -5828.37287 298.99640 DYNA PROP> 20.96603 -3769.90543 2097.53336 18.40890 1612.14919 DYNA INTERN> 649.29939 920.40705 0.00000 368.12050 305.41203 DYNA EXTERN> -1831.99522 -3717.92582 0.00000 -2521.69080 0.00000 DYNA PRESS> 0.00000 -1074.76613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 477800 955.60000 -3788.31433 2040.05854 -5828.37287 298.99640 DYNA PROP> 20.96603 -3772.70461 2097.53336 15.60972 1612.14919 DYNA INTERN> 649.29939 920.40705 0.00000 368.12050 305.41203 DYNA EXTERN> -1831.99522 -3717.92582 0.00000 -2521.69080 0.00000 DYNA PRESS> 0.00000 -1074.76613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477800 UPDECI: Nonbond update at step 477820 UPDECI: Nonbond update at step 477840 UPDECI: Nonbond update at step 477860 UPDECI: Nonbond update at step 477880 DYNA> 477900 955.80000 -3788.39685 2052.82565 -5841.22250 300.86759 DYNA PROP> 21.14375 -3769.61768 2109.57283 18.77917 2117.54188 DYNA INTERN> 671.95292 921.54259 0.00000 383.93660 319.52528 DYNA EXTERN> -1888.98158 -3728.71149 0.00000 -2520.48682 0.00000 DYNA PRESS> 0.00000 -1411.69459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 477900 UPDECI: Nonbond update at step 477920 UPDECI: Nonbond update at step 477940 UPDECI: Nonbond update at step 477960 UPDECI: Nonbond update at step 477980 DYNA> 478000 956.00000 -3787.26003 2020.68524 -5807.94527 296.15700 DYNA PROP> 21.10758 -3769.09008 2078.10282 18.16994 2168.33473 DYNA INTERN> 647.82836 941.62818 0.00000 376.51923 315.63023 DYNA EXTERN> -1822.33392 -3749.23028 0.00000 -2517.98706 0.00000 DYNA PRESS> 0.00000 -1445.55649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 956.00000 -3788.90912 2038.66479 -5827.57392 298.79213 AVER PROP> 21.04111 -3769.90054 2095.70333 19.00858 2049.16740 AVER INTERN> 661.88692 940.37532 0.00000 382.86992 306.39516 AVER EXTERN> -1857.22623 -3743.50053 0.00000 -2518.37447 0.00000 AVER PRESS> 0.00000 -1366.11160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 956.00000 1.28277 24.22603 24.87722 3.55063 FLUC PROP> 0.21858 0.77203 23.55787 1.14720 773.28745 FLUC INTERN> 17.62852 25.24128 0.00000 13.26863 12.51811 FLUC EXTERN> 23.39471 16.16710 0.00000 11.04418 0.00000 FLUC PRESS> 0.00000 515.52497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77221035E-03 1.77221035E-03 E AT STEP 0 : -3770.7875 -3770.7875 CORR. COEFFICIENT : 0.66265929 0.66265929 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 478000 956.00000 -3787.26003 2020.68524 -5807.94527 296.15700 DYNA PROP> 21.10758 -3773.06699 2078.10282 14.19303 2168.33473 DYNA INTERN> 647.82836 941.62818 0.00000 376.51923 315.63023 DYNA EXTERN> -1822.33392 -3749.23028 0.00000 -2517.98706 0.00000 DYNA PRESS> 0.00000 -1445.55649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478000 UPDECI: Nonbond update at step 478020 UPDECI: Nonbond update at step 478040 UPDECI: Nonbond update at step 478060 UPDECI: Nonbond update at step 478080 DYNA> 478100 956.20000 -3787.13305 2037.31446 -5824.44751 298.59423 DYNA PROP> 21.23744 -3769.74824 2095.66099 17.38481 2484.88700 DYNA INTERN> 658.02158 935.49017 0.00000 383.82783 302.58428 DYNA EXTERN> -1858.15817 -3713.40377 0.00000 -2532.80943 0.00000 DYNA PRESS> 0.00000 -1656.59133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478100 UPDECI: Nonbond update at step 478120 UPDECI: Nonbond update at step 478140 UPDECI: Nonbond update at step 478160 UPDECI: Nonbond update at step 478180 DYNA> 478200 956.40000 -3789.30368 2013.35287 -5802.65655 295.08235 DYNA PROP> 21.02243 -3769.75488 2070.47911 19.54880 1156.08375 DYNA INTERN> 642.99908 968.08365 0.00000 400.32590 289.43577 DYNA EXTERN> -1856.57387 -3707.14155 0.00000 -2539.78553 0.00000 DYNA PRESS> 0.00000 -770.72250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 478200 956.40000 -3789.30368 2013.35287 -5802.65655 295.08235 DYNA PROP> 21.02243 -3771.84538 2070.47911 17.45830 1156.08375 DYNA INTERN> 642.99908 968.08365 0.00000 400.32590 289.43577 DYNA EXTERN> -1856.57387 -3707.14155 0.00000 -2539.78553 0.00000 DYNA PRESS> 0.00000 -770.72250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478200 UPDECI: Nonbond update at step 478220 UPDECI: Nonbond update at step 478240 UPDECI: Nonbond update at step 478260 UPDECI: Nonbond update at step 478280 DYNA> 478300 956.60000 -3787.88885 2030.70026 -5818.58911 297.62483 DYNA PROP> 21.39708 -3769.70882 2089.15196 18.18003 2800.68484 DYNA INTERN> 652.21704 942.61650 0.00000 380.40871 314.71853 DYNA EXTERN> -1858.01155 -3697.31120 0.00000 -2553.22714 0.00000 DYNA PRESS> 0.00000 -1867.12323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478300 UPDECI: Nonbond update at step 478320 UPDECI: Nonbond update at step 478340 UPDECI: Nonbond update at step 478360 UPDECI: Nonbond update at step 478380 DYNA> 478400 956.80000 -3790.32375 2067.02229 -5857.34604 302.94828 DYNA PROP> 21.00930 -3770.11982 2123.67417 20.20393 1861.41868 DYNA INTERN> 647.65024 920.85946 0.00000 374.96153 294.33108 DYNA EXTERN> -1820.24210 -3714.63879 0.00000 -2560.26747 0.00000 DYNA PRESS> 0.00000 -1240.94579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 478400 956.80000 -3790.32375 2067.02229 -5857.34604 302.94828 DYNA PROP> 21.00930 -3773.89697 2123.67417 16.42679 1861.41868 DYNA INTERN> 647.65024 920.85946 0.00000 374.96153 294.33108 DYNA EXTERN> -1820.24210 -3714.63879 0.00000 -2560.26747 0.00000 DYNA PRESS> 0.00000 -1240.94579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478400 UPDECI: Nonbond update at step 478420 UPDECI: Nonbond update at step 478440 UPDECI: Nonbond update at step 478460 UPDECI: Nonbond update at step 478480 DYNA> 478500 957.00000 -3788.62472 2032.82309 -5821.44781 297.93596 DYNA PROP> 21.19219 -3769.60886 2090.92388 19.01586 1754.95925 DYNA INTERN> 678.99660 913.80884 0.00000 373.61585 292.01304 DYNA EXTERN> -1821.89378 -3718.69916 0.00000 -2539.28922 0.00000 DYNA PRESS> 0.00000 -1169.97284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478500 UPDECI: Nonbond update at step 478520 UPDECI: Nonbond update at step 478540 UPDECI: Nonbond update at step 478560 UPDECI: Nonbond update at step 478580 DYNA> 478600 957.20000 -3788.17270 2037.34763 -5825.52034 298.59909 DYNA PROP> 21.32685 -3769.07628 2095.64300 19.09642 1983.09667 DYNA INTERN> 672.00826 936.11921 0.00000 394.78908 282.78145 DYNA EXTERN> -1858.30221 -3714.38903 0.00000 -2538.52710 0.00000 DYNA PRESS> 0.00000 -1322.06445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 478600 957.20000 -3788.17270 2037.34763 -5825.52034 298.59909 DYNA PROP> 21.32685 -3769.09967 2095.64300 19.07303 1983.09667 DYNA INTERN> 672.00826 936.11921 0.00000 394.78908 282.78145 DYNA EXTERN> -1858.30221 -3714.38903 0.00000 -2538.52710 0.00000 DYNA PRESS> 0.00000 -1322.06445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478600 UPDECI: Nonbond update at step 478620 UPDECI: Nonbond update at step 478640 UPDECI: Nonbond update at step 478660 UPDECI: Nonbond update at step 478680 DYNA> 478700 957.40000 -3788.01335 2053.05290 -5841.06625 300.90089 DYNA PROP> 21.27336 -3769.47788 2111.11903 18.53547 1693.36276 DYNA INTERN> 671.58035 930.17310 0.00000 383.89015 288.21063 DYNA EXTERN> -1850.70390 -3733.88592 0.00000 -2530.33067 0.00000 DYNA PRESS> 0.00000 -1128.90851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478700 UPDECI: Nonbond update at step 478720 UPDECI: Nonbond update at step 478740 UPDECI: Nonbond update at step 478760 UPDECI: Nonbond update at step 478780 DYNA> 478800 957.60000 -3789.14471 2059.92065 -5849.06536 301.90745 DYNA PROP> 21.00395 -3770.39503 2117.19100 18.74968 1921.00082 DYNA INTERN> 647.51510 916.79423 0.00000 381.46673 310.26430 DYNA EXTERN> -1851.04175 -3711.55923 0.00000 -2542.50474 0.00000 DYNA PRESS> 0.00000 -1280.66722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 478800 957.60000 -3789.14471 2059.92065 -5849.06536 301.90745 DYNA PROP> 21.00395 -3771.00070 2117.19100 18.14401 1921.00082 DYNA INTERN> 647.51510 916.79423 0.00000 381.46673 310.26430 DYNA EXTERN> -1851.04175 -3711.55923 0.00000 -2542.50474 0.00000 DYNA PRESS> 0.00000 -1280.66722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478800 UPDECI: Nonbond update at step 478820 UPDECI: Nonbond update at step 478840 UPDECI: Nonbond update at step 478860 UPDECI: Nonbond update at step 478880 DYNA> 478900 957.80000 -3790.90792 2045.37533 -5836.28325 299.77565 DYNA PROP> 20.95031 -3771.59849 2102.10304 19.30943 858.36007 DYNA INTERN> 627.01995 943.39357 0.00000 385.36284 297.40060 DYNA EXTERN> -1863.85375 -3664.31845 0.00000 -2561.28801 0.00000 DYNA PRESS> 0.00000 -572.24005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 478900 UPDECI: Nonbond update at step 478920 UPDECI: Nonbond update at step 478940 UPDECI: Nonbond update at step 478960 UPDECI: Nonbond update at step 478980 DYNA> 479000 958.00000 -3791.16223 2051.61234 -5842.77457 300.68976 DYNA PROP> 21.14325 -3771.51021 2108.85751 19.65203 2069.37509 DYNA INTERN> 660.62761 906.18915 0.00000 381.18660 305.99444 DYNA EXTERN> -1845.41634 -3697.91831 0.00000 -2553.43771 0.00000 DYNA PRESS> 0.00000 -1379.58340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 958.00000 -3789.02064 2032.61503 -5821.63567 297.90546 AVER PROP> 21.12659 -3769.87468 2090.04370 19.14596 2148.37445 AVER INTERN> 660.67258 933.93193 0.00000 377.02458 306.50769 AVER EXTERN> -1845.89186 -3711.10571 0.00000 -2542.77489 0.00000 AVER PRESS> 0.00000 -1432.24963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 958.00000 1.29720 24.31297 25.01966 3.56337 FLUC PROP> 0.22788 0.76232 23.64159 1.17497 791.22712 FLUC INTERN> 16.75947 19.93700 0.00000 9.72483 12.53130 FLUC EXTERN> 16.00562 19.89012 0.00000 11.40709 0.00000 FLUC PRESS> 0.00000 527.48475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.58674713E-03 -1.58674713E-03 E AT STEP 0 : -3769.0805 -3769.0805 CORR. COEFFICIENT : -0.60086610 -0.60086610 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 479000 958.00000 -3791.16223 2051.61234 -5842.77457 300.68976 DYNA PROP> 21.14325 -3771.87810 2108.85751 19.28414 2069.37509 DYNA INTERN> 660.62761 906.18915 0.00000 381.18660 305.99444 DYNA EXTERN> -1845.41634 -3697.91831 0.00000 -2553.43771 0.00000 DYNA PRESS> 0.00000 -1379.58340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479000 UPDECI: Nonbond update at step 479020 UPDECI: Nonbond update at step 479040 UPDECI: Nonbond update at step 479060 UPDECI: Nonbond update at step 479080 DYNA> 479100 958.20000 -3789.63820 2034.04659 -5823.68479 298.11528 DYNA PROP> 21.12165 -3770.34202 2091.31733 19.29619 3671.38738 DYNA INTERN> 678.08963 946.80338 0.00000 365.07875 297.25315 DYNA EXTERN> -1855.77928 -3715.21712 0.00000 -2539.91331 0.00000 DYNA PRESS> 0.00000 -2447.59159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479100 UPDECI: Nonbond update at step 479120 UPDECI: Nonbond update at step 479140 UPDECI: Nonbond update at step 479160 UPDECI: Nonbond update at step 479180 DYNA> 479200 958.40000 -3788.81877 2029.76156 -5818.58033 297.48725 DYNA PROP> 21.02875 -3769.30806 2086.37296 19.51070 1466.16292 DYNA INTERN> 662.69742 914.92342 0.00000 401.32581 304.79667 DYNA EXTERN> -1843.90518 -3726.93414 0.00000 -2531.48432 0.00000 DYNA PRESS> 0.00000 -977.44194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 479200 958.40000 -3788.81877 2029.76156 -5818.58033 297.48725 DYNA PROP> 21.02875 -3770.65860 2086.37296 18.16017 1466.16292 DYNA INTERN> 662.69742 914.92342 0.00000 401.32581 304.79667 DYNA EXTERN> -1843.90518 -3726.93414 0.00000 -2531.48432 0.00000 DYNA PRESS> 0.00000 -977.44194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479200 UPDECI: Nonbond update at step 479220 UPDECI: Nonbond update at step 479240 UPDECI: Nonbond update at step 479260 UPDECI: Nonbond update at step 479280 DYNA> 479300 958.60000 -3788.28815 2012.13214 -5800.42029 294.90344 DYNA PROP> 21.27875 -3769.60845 2070.02994 18.67970 2324.53094 DYNA INTERN> 697.28937 940.62626 0.00000 379.34428 283.60718 DYNA EXTERN> -1842.89589 -3715.25797 0.00000 -2543.13351 0.00000 DYNA PRESS> 0.00000 -1549.68729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479300 UPDECI: Nonbond update at step 479320 UPDECI: Nonbond update at step 479340 UPDECI: Nonbond update at step 479360 UPDECI: Nonbond update at step 479380 DYNA> 479400 958.80000 -3787.07387 2035.10124 -5822.17511 298.26985 DYNA PROP> 21.46498 -3769.40126 2093.89501 17.67261 1997.17675 DYNA INTERN> 679.70539 932.35116 0.00000 405.90834 305.44632 DYNA EXTERN> -1887.89160 -3714.51746 0.00000 -2543.17725 0.00000 DYNA PRESS> 0.00000 -1331.45117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 479400 958.80000 -3787.07387 2035.10124 -5822.17511 298.26985 DYNA PROP> 21.46498 -3770.19622 2093.89501 16.87764 1997.17675 DYNA INTERN> 679.70539 932.35116 0.00000 405.90834 305.44632 DYNA EXTERN> -1887.89160 -3714.51746 0.00000 -2543.17725 0.00000 DYNA PRESS> 0.00000 -1331.45117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479400 UPDECI: Nonbond update at step 479420 UPDECI: Nonbond update at step 479440 UPDECI: Nonbond update at step 479460 UPDECI: Nonbond update at step 479480 DYNA> 479500 959.00000 -3788.02674 2050.02183 -5838.04857 300.45665 DYNA PROP> 21.38758 -3768.28853 2107.66075 19.73822 1513.91081 DYNA INTERN> 672.36644 921.64562 0.00000 386.96927 294.71208 DYNA EXTERN> -1847.45060 -3738.47041 0.00000 -2527.82097 0.00000 DYNA PRESS> 0.00000 -1009.27387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479500 UPDECI: Nonbond update at step 479520 UPDECI: Nonbond update at step 479540 UPDECI: Nonbond update at step 479560 UPDECI: Nonbond update at step 479580 DYNA> 479600 959.20000 -3787.02228 2023.63562 -5810.65790 296.58942 DYNA PROP> 21.44479 -3768.20682 2082.61344 18.81546 1740.81561 DYNA INTERN> 671.90511 968.58466 0.00000 363.22144 294.53676 DYNA EXTERN> -1843.47547 -3730.53858 0.00000 -2534.89182 0.00000 DYNA PRESS> 0.00000 -1160.54374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 479600 959.20000 -3787.02228 2023.63562 -5810.65790 296.58942 DYNA PROP> 21.44479 -3766.73137 2082.61344 20.29090 1740.81561 DYNA INTERN> 671.90511 968.58466 0.00000 363.22144 294.53676 DYNA EXTERN> -1843.47547 -3730.53858 0.00000 -2534.89182 0.00000 DYNA PRESS> 0.00000 -1160.54374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479600 UPDECI: Nonbond update at step 479620 UPDECI: Nonbond update at step 479640 UPDECI: Nonbond update at step 479660 UPDECI: Nonbond update at step 479680 DYNA> 479700 959.40000 -3786.18814 2006.92543 -5793.11356 294.14033 DYNA PROP> 21.58318 -3767.90539 2066.53647 18.28274 3455.12166 DYNA INTERN> 695.65733 962.45599 0.00000 380.82418 294.11940 DYNA EXTERN> -1858.35280 -3738.88869 0.00000 -2528.92897 0.00000 DYNA PRESS> 0.00000 -2303.41444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479700 UPDECI: Nonbond update at step 479720 UPDECI: Nonbond update at step 479740 UPDECI: Nonbond update at step 479760 UPDECI: Nonbond update at step 479780 DYNA> 479800 959.60000 -3787.62294 2064.53405 -5852.15699 302.58360 DYNA PROP> 21.31440 -3768.08881 2122.91020 19.53413 1979.99226 DYNA INTERN> 668.06192 945.80852 0.00000 359.96516 284.87657 DYNA EXTERN> -1840.96816 -3752.61654 0.00000 -2517.28445 0.00000 DYNA PRESS> 0.00000 -1319.99484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 479800 959.60000 -3787.62294 2064.53405 -5852.15699 302.58360 DYNA PROP> 21.31440 -3763.18762 2122.91020 24.43532 1979.99226 DYNA INTERN> 668.06192 945.80852 0.00000 359.96516 284.87657 DYNA EXTERN> -1840.96816 -3752.61654 0.00000 -2517.28445 0.00000 DYNA PRESS> 0.00000 -1319.99484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479800 UPDECI: Nonbond update at step 479820 UPDECI: Nonbond update at step 479840 UPDECI: Nonbond update at step 479860 UPDECI: Nonbond update at step 479880 DYNA> 479900 959.80000 -3786.63753 2041.66437 -5828.30190 299.23176 DYNA PROP> 21.53540 -3768.36208 2100.47464 18.27544 729.80541 DYNA INTERN> 683.46904 896.10398 0.00000 388.46593 308.94730 DYNA EXTERN> -1826.33837 -3755.16971 0.00000 -2523.78007 0.00000 DYNA PRESS> 0.00000 -486.53694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 479900 UPDECI: Nonbond update at step 479920 UPDECI: Nonbond update at step 479940 UPDECI: Nonbond update at step 479960 UPDECI: Nonbond update at step 479980 DYNA> 480000 960.00000 -3788.48449 2080.94300 -5869.42749 304.98854 DYNA PROP> 21.11402 -3768.95677 2138.70456 19.52771 2543.97361 DYNA INTERN> 670.75334 908.10305 0.00000 372.78389 312.67191 DYNA EXTERN> -1854.99298 -3733.45660 0.00000 -2545.29010 0.00000 DYNA PRESS> 0.00000 -1695.98241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 960.00000 -3788.10978 2032.60832 -5820.71809 297.90448 AVER PROP> 21.23485 -3768.81301 2090.50689 19.29677 2050.35317 AVER INTERN> 668.25539 937.52310 0.00000 387.34244 300.74248 AVER EXTERN> -1845.61584 -3735.73392 0.00000 -2533.23175 0.00000 AVER PRESS> 0.00000 -1366.90212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 960.00000 1.32306 24.75534 25.35696 3.62821 FLUC PROP> 0.23977 0.97736 24.19064 1.10499 678.26165 FLUC INTERN> 19.35048 21.56569 0.00000 13.43562 13.18850 FLUC EXTERN> 17.53671 19.51488 0.00000 9.51106 0.00000 FLUC PRESS> 0.00000 452.17443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.83922839E-03 2.83922839E-03 E AT STEP 0 : -3770.2340 -3770.2340 CORR. COEFFICIENT : 0.83860298 0.83860298 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 480000 960.00000 -3788.48449 2080.94300 -5869.42749 304.98854 DYNA PROP> 21.11402 -3774.11035 2138.70456 14.37413 2543.97361 DYNA INTERN> 670.75334 908.10305 0.00000 372.78389 312.67191 DYNA EXTERN> -1854.99298 -3733.45660 0.00000 -2545.29010 0.00000 DYNA PRESS> 0.00000 -1695.98241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480000 UPDECI: Nonbond update at step 480020 UPDECI: Nonbond update at step 480040 UPDECI: Nonbond update at step 480060 UPDECI: Nonbond update at step 480080 DYNA> 480100 960.20000 -3787.13142 2010.92061 -5798.05202 294.72587 DYNA PROP> 21.55818 -3769.36502 2070.67307 17.76640 2364.69864 DYNA INTERN> 675.56663 952.37130 0.00000 402.58297 288.41796 DYNA EXTERN> -1854.39705 -3719.71751 0.00000 -2542.87631 0.00000 DYNA PRESS> 0.00000 -1576.46576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480100 UPDECI: Nonbond update at step 480120 UPDECI: Nonbond update at step 480140 UPDECI: Nonbond update at step 480160 UPDECI: Nonbond update at step 480180 DYNA> 480200 960.40000 -3788.25085 2024.10049 -5812.35134 296.65755 DYNA PROP> 21.37956 -3769.33568 2082.97739 18.91517 236.33017 DYNA INTERN> 662.84851 930.74455 0.00000 397.22578 291.52836 DYNA EXTERN> -1844.23223 -3715.26730 0.00000 -2535.19901 0.00000 DYNA PRESS> 0.00000 -157.55345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 480200 960.40000 -3788.25085 2024.10049 -5812.35134 296.65755 DYNA PROP> 21.37956 -3774.83743 2082.97739 13.41342 236.33017 DYNA INTERN> 662.84851 930.74455 0.00000 397.22578 291.52836 DYNA EXTERN> -1844.23223 -3715.26730 0.00000 -2535.19901 0.00000 DYNA PRESS> 0.00000 -157.55345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480200 UPDECI: Nonbond update at step 480220 UPDECI: Nonbond update at step 480240 UPDECI: Nonbond update at step 480260 UPDECI: Nonbond update at step 480280 DYNA> 480300 960.60000 -3789.73032 2055.55077 -5845.28108 301.26699 DYNA PROP> 21.28542 -3769.40071 2113.13127 20.32961 1418.88414 DYNA INTERN> 659.84809 954.55969 0.00000 385.96387 289.98483 DYNA EXTERN> -1862.66924 -3727.09707 0.00000 -2545.87125 0.00000 DYNA PRESS> 0.00000 -945.92276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480300 UPDECI: Nonbond update at step 480320 UPDECI: Nonbond update at step 480340 UPDECI: Nonbond update at step 480360 UPDECI: Nonbond update at step 480380 DYNA> 480400 960.80000 -3788.36251 2028.82123 -5817.18374 297.34943 DYNA PROP> 21.44913 -3769.61565 2088.64300 18.74686 1447.62482 DYNA INTERN> 676.38727 965.81947 0.00000 344.79199 313.86753 DYNA EXTERN> -1849.97807 -3726.29511 0.00000 -2541.77681 0.00000 DYNA PRESS> 0.00000 -965.08321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 480400 960.80000 -3788.36251 2028.82123 -5817.18374 297.34943 DYNA PROP> 21.44913 -3774.79128 2088.64300 13.57123 1447.62482 DYNA INTERN> 676.38727 965.81947 0.00000 344.79199 313.86753 DYNA EXTERN> -1849.97807 -3726.29511 0.00000 -2541.77681 0.00000 DYNA PRESS> 0.00000 -965.08321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480400 UPDECI: Nonbond update at step 480420 UPDECI: Nonbond update at step 480440 UPDECI: Nonbond update at step 480460 UPDECI: Nonbond update at step 480480 DYNA> 480500 961.00000 -3787.71285 2022.98476 -5810.69760 296.49403 DYNA PROP> 21.75223 -3769.56508 2083.29668 18.14776 2383.35827 DYNA INTERN> 709.86836 916.72761 0.00000 364.03396 310.16837 DYNA EXTERN> -1850.81132 -3706.30793 0.00000 -2554.37667 0.00000 DYNA PRESS> 0.00000 -1588.90552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480500 UPDECI: Nonbond update at step 480520 UPDECI: Nonbond update at step 480540 UPDECI: Nonbond update at step 480560 UPDECI: Nonbond update at step 480580 DYNA> 480600 961.20000 -3789.54754 2036.69505 -5826.24259 298.50344 DYNA PROP> 21.05721 -3768.77683 2094.09700 20.77071 2900.15890 DYNA INTERN> 657.26069 924.90558 0.00000 385.59138 305.45657 DYNA EXTERN> -1865.48973 -3674.62617 0.00000 -2559.34091 0.00000 DYNA PRESS> 0.00000 -1933.43926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 480600 961.20000 -3789.54754 2036.69505 -5826.24259 298.50344 DYNA PROP> 21.05721 -3770.43751 2094.09700 19.11003 2900.15890 DYNA INTERN> 657.26069 924.90558 0.00000 385.59138 305.45657 DYNA EXTERN> -1865.48973 -3674.62617 0.00000 -2559.34091 0.00000 DYNA PRESS> 0.00000 -1933.43926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480600 UPDECI: Nonbond update at step 480620 UPDECI: Nonbond update at step 480640 UPDECI: Nonbond update at step 480660 UPDECI: Nonbond update at step 480680 DYNA> 480700 961.40000 -3786.10422 2003.05866 -5789.16288 293.57360 DYNA PROP> 21.45522 -3767.81028 2062.17975 18.29394 1436.79514 DYNA INTERN> 670.32282 980.75860 0.00000 396.25489 297.22972 DYNA EXTERN> -1850.93748 -3758.60113 0.00000 -2524.19030 0.00000 DYNA PRESS> 0.00000 -957.86343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480700 UPDECI: Nonbond update at step 480720 UPDECI: Nonbond update at step 480740 UPDECI: Nonbond update at step 480760 UPDECI: Nonbond update at step 480780 DYNA> 480800 961.60000 -3785.16869 2062.05209 -5847.22079 302.21984 DYNA PROP> 21.69282 -3767.16325 2121.70493 18.00544 2741.51372 DYNA INTERN> 705.85158 934.51309 0.00000 386.73652 285.76757 DYNA EXTERN> -1869.09721 -3782.57326 0.00000 -2508.41908 0.00000 DYNA PRESS> 0.00000 -1827.67581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 480800 961.60000 -3785.16869 2062.05209 -5847.22079 302.21984 DYNA PROP> 21.69282 -3762.28028 2121.70493 22.88841 2741.51372 DYNA INTERN> 705.85158 934.51309 0.00000 386.73652 285.76757 DYNA EXTERN> -1869.09721 -3782.57326 0.00000 -2508.41908 0.00000 DYNA PRESS> 0.00000 -1827.67581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480800 UPDECI: Nonbond update at step 480820 UPDECI: Nonbond update at step 480840 UPDECI: Nonbond update at step 480860 UPDECI: Nonbond update at step 480880 DYNA> 480900 961.80000 -3785.45645 2051.30455 -5836.76100 300.64465 DYNA PROP> 21.21994 -3766.67287 2109.87442 18.78358 1763.11409 DYNA INTERN> 659.99338 936.54803 0.00000 391.75390 292.72831 DYNA EXTERN> -1870.48034 -3742.97234 0.00000 -2504.33193 0.00000 DYNA PRESS> 0.00000 -1175.40939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480900 UPDECI: Nonbond update at step 480920 UPDECI: Nonbond update at step 480940 UPDECI: Nonbond update at step 480960 UPDECI: Nonbond update at step 480980 DYNA> 481000 962.00000 -3785.18804 2040.77969 -5825.96774 299.10210 DYNA PROP> 21.36570 -3766.23040 2099.68109 18.95764 2746.62661 DYNA INTERN> 680.10446 962.51873 0.00000 386.97208 290.83793 DYNA EXTERN> -1886.63399 -3747.97559 0.00000 -2511.79136 0.00000 DYNA PRESS> 0.00000 -1831.08441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 962.00000 -3787.82461 2039.78472 -5827.60933 298.95627 AVER PROP> 21.28970 -3768.35130 2098.20633 19.47331 2161.39499 AVER INTERN> 670.87913 935.49558 0.00000 384.40070 300.15453 AVER EXTERN> -1853.86857 -3730.48443 0.00000 -2534.18626 0.00000 AVER PRESS> 0.00000 -1440.92999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 962.00000 1.58480 25.59795 25.97541 3.75170 FLUC PROP> 0.22347 1.13212 24.93727 1.14656 645.58289 FLUC INTERN> 17.20430 20.65926 0.00000 14.16673 12.96446 FLUC EXTERN> 18.28511 23.54989 0.00000 16.86248 0.00000 FLUC PRESS> 0.00000 430.38859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.06078114E-03 3.06078114E-03 E AT STEP 0 : -3769.8832 -3769.8832 CORR. COEFFICIENT : 0.78046032 0.78046032 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 481000 962.00000 -3785.18804 2040.77969 -5825.96774 299.10210 DYNA PROP> 21.36570 -3767.66388 2099.68109 17.52416 2746.62661 DYNA INTERN> 680.10446 962.51873 0.00000 386.97208 290.83793 DYNA EXTERN> -1886.63399 -3747.97559 0.00000 -2511.79136 0.00000 DYNA PRESS> 0.00000 -1831.08441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481000 UPDECI: Nonbond update at step 481020 UPDECI: Nonbond update at step 481040 UPDECI: Nonbond update at step 481060 UPDECI: Nonbond update at step 481080 DYNA> 481100 962.20000 -3783.81299 2052.02661 -5835.83960 300.75048 DYNA PROP> 21.63585 -3766.34656 2112.21191 17.46643 2191.63994 DYNA INTERN> 666.27650 930.01806 0.00000 378.60487 308.13692 DYNA EXTERN> -1847.32389 -3759.98585 0.00000 -2511.56621 0.00000 DYNA PRESS> 0.00000 -1461.09329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481100 UPDECI: Nonbond update at step 481120 UPDECI: Nonbond update at step 481140 UPDECI: Nonbond update at step 481160 UPDECI: Nonbond update at step 481180 DYNA> 481200 962.40000 -3782.94059 1979.65531 -5762.59590 290.14355 DYNA PROP> 21.88605 -3765.79546 2040.20830 17.14513 2653.23725 DYNA INTERN> 702.35401 960.22898 0.00000 386.43549 297.53049 DYNA EXTERN> -1841.32396 -3750.90597 0.00000 -2516.91494 0.00000 DYNA PRESS> 0.00000 -1768.82483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 481200 962.40000 -3782.94059 1979.65531 -5762.59590 290.14355 DYNA PROP> 21.88605 -3757.79578 2040.20830 25.14482 2653.23725 DYNA INTERN> 702.35401 960.22898 0.00000 386.43549 297.53049 DYNA EXTERN> -1841.32396 -3750.90597 0.00000 -2516.91494 0.00000 DYNA PRESS> 0.00000 -1768.82483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481200 UPDECI: Nonbond update at step 481220 UPDECI: Nonbond update at step 481240 UPDECI: Nonbond update at step 481260 UPDECI: Nonbond update at step 481280 DYNA> 481300 962.60000 -3784.62346 2028.97228 -5813.59574 297.37157 DYNA PROP> 21.58245 -3766.04417 2088.54723 18.57929 1263.88093 DYNA INTERN> 679.19946 963.31861 0.00000 376.45386 260.86640 DYNA EXTERN> -1835.56462 -3745.57390 0.00000 -2512.29554 0.00000 DYNA PRESS> 0.00000 -842.58729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481300 UPDECI: Nonbond update at step 481320 UPDECI: Nonbond update at step 481340 UPDECI: Nonbond update at step 481360 UPDECI: Nonbond update at step 481380 DYNA> 481400 962.80000 -3786.62444 2063.51693 -5850.14136 302.43453 DYNA PROP> 20.89740 -3765.79657 2120.97262 20.82787 1225.87098 DYNA INTERN> 634.61628 956.61187 0.00000 379.92529 305.62945 DYNA EXTERN> -1870.63809 -3727.80070 0.00000 -2528.48545 0.00000 DYNA PRESS> 0.00000 -817.24732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 481400 962.80000 -3786.62444 2063.51693 -5850.14136 302.43453 DYNA PROP> 20.89740 -3768.33123 2120.97262 18.29320 1225.87098 DYNA INTERN> 634.61628 956.61187 0.00000 379.92529 305.62945 DYNA EXTERN> -1870.63809 -3727.80070 0.00000 -2528.48545 0.00000 DYNA PRESS> 0.00000 -817.24732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481400 UPDECI: Nonbond update at step 481420 UPDECI: Nonbond update at step 481440 UPDECI: Nonbond update at step 481460 UPDECI: Nonbond update at step 481480 DYNA> 481500 963.00000 -3787.55783 2086.36983 -5873.92765 305.78391 DYNA PROP> 20.98163 -3765.75926 2142.69961 21.79856 1987.00483 DYNA INTERN> 678.48698 949.00933 0.00000 367.67774 287.04083 DYNA EXTERN> -1900.05991 -3733.81975 0.00000 -2522.26288 0.00000 DYNA PRESS> 0.00000 -1324.66989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481500 UPDECI: Nonbond update at step 481520 UPDECI: Nonbond update at step 481540 UPDECI: Nonbond update at step 481560 UPDECI: Nonbond update at step 481580 DYNA> 481600 963.20000 -3786.39105 2054.71932 -5841.11037 301.14513 DYNA PROP> 21.01340 -3766.03810 2111.95018 20.35296 1538.26603 DYNA INTERN> 643.07476 905.77145 0.00000 408.74622 321.01161 DYNA EXTERN> -1860.39989 -3745.20241 0.00000 -2514.11212 0.00000 DYNA PRESS> 0.00000 -1025.51069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 481600 963.20000 -3786.39105 2054.71932 -5841.11037 301.14513 DYNA PROP> 21.01340 -3770.69499 2111.95018 15.69606 1538.26603 DYNA INTERN> 643.07476 905.77145 0.00000 408.74622 321.01161 DYNA EXTERN> -1860.39989 -3745.20241 0.00000 -2514.11212 0.00000 DYNA PRESS> 0.00000 -1025.51069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481600 UPDECI: Nonbond update at step 481620 UPDECI: Nonbond update at step 481640 UPDECI: Nonbond update at step 481660 UPDECI: Nonbond update at step 481680 DYNA> 481700 963.40000 -3785.00628 2034.35313 -5819.35940 298.16020 DYNA PROP> 21.17503 -3765.31077 2092.04237 19.69550 690.55650 DYNA INTERN> 687.52043 896.92159 0.00000 378.20493 302.52591 DYNA EXTERN> -1848.65061 -3726.70490 0.00000 -2509.17675 0.00000 DYNA PRESS> 0.00000 -460.37100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481700 UPDECI: Nonbond update at step 481720 UPDECI: Nonbond update at step 481740 UPDECI: Nonbond update at step 481760 UPDECI: Nonbond update at step 481780 DYNA> 481800 963.60000 -3782.98785 1988.14989 -5771.13774 291.38853 DYNA PROP> 21.65269 -3765.21708 2047.94190 17.77077 1749.46209 DYNA INTERN> 693.96953 970.53392 0.00000 385.43308 304.90569 DYNA EXTERN> -1880.33990 -3715.14404 0.00000 -2530.49602 0.00000 DYNA PRESS> 0.00000 -1166.30806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 481800 963.60000 -3782.98785 1988.14989 -5771.13774 291.38853 DYNA PROP> 21.65269 -3756.08997 2047.94190 26.89789 1749.46209 DYNA INTERN> 693.96953 970.53392 0.00000 385.43308 304.90569 DYNA EXTERN> -1880.33990 -3715.14404 0.00000 -2530.49602 0.00000 DYNA PRESS> 0.00000 -1166.30806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481800 UPDECI: Nonbond update at step 481820 UPDECI: Nonbond update at step 481840 UPDECI: Nonbond update at step 481860 UPDECI: Nonbond update at step 481880 DYNA> 481900 963.80000 -3783.11597 2004.59035 -5787.70632 293.79809 DYNA PROP> 21.56299 -3765.12843 2064.30781 17.98754 1207.47443 DYNA INTERN> 693.26536 932.73325 0.00000 365.71814 299.25882 DYNA EXTERN> -1834.89823 -3717.62421 0.00000 -2526.15945 0.00000 DYNA PRESS> 0.00000 -804.98296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 481900 UPDECI: Nonbond update at step 481920 UPDECI: Nonbond update at step 481940 UPDECI: Nonbond update at step 481960 UPDECI: Nonbond update at step 481980 DYNA> 482000 964.00000 -3785.42549 2041.97218 -5827.39766 299.27687 DYNA PROP> 21.24998 -3765.47565 2099.85503 19.94984 1352.99948 DYNA INTERN> 653.46127 939.66247 0.00000 361.67647 320.40649 DYNA EXTERN> -1870.99516 -3697.87593 0.00000 -2533.73328 0.00000 DYNA PRESS> 0.00000 -901.99965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 964.00000 -3785.21123 2038.56066 -5823.77190 298.77687 AVER PROP> 21.28605 -3765.76571 2096.89950 19.44553 2048.07343 AVER INTERN> 668.20706 945.17232 0.00000 380.75115 301.10447 AVER EXTERN> -1861.37759 -3737.02787 0.00000 -2520.60143 0.00000 AVER PRESS> 0.00000 -1365.38228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 964.00000 1.21489 24.86647 25.71747 3.64450 FLUC PROP> 0.23201 0.46018 24.20463 1.22586 710.99545 FLUC INTERN> 17.83882 19.76308 0.00000 12.08323 12.70820 FLUC EXTERN> 16.25820 19.04158 0.00000 7.99305 0.00000 FLUC PRESS> 0.00000 473.99696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20326126E-03 1.20326126E-03 E AT STEP 0 : -3766.3679 -3766.3679 CORR. COEFFICIENT : 0.75481399 0.75481399 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 482000 964.00000 -3785.42549 2041.97218 -5827.39766 299.27687 DYNA PROP> 21.24998 -3771.74961 2099.85503 13.67587 1352.99948 DYNA INTERN> 653.46127 939.66247 0.00000 361.67647 320.40649 DYNA EXTERN> -1870.99516 -3697.87593 0.00000 -2533.73328 0.00000 DYNA PRESS> 0.00000 -901.99965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482000 UPDECI: Nonbond update at step 482020 UPDECI: Nonbond update at step 482040 UPDECI: Nonbond update at step 482060 UPDECI: Nonbond update at step 482080 DYNA> 482100 964.20000 -3784.39517 1992.94824 -5777.34341 292.09179 DYNA PROP> 21.41887 -3766.11304 2051.81555 18.28213 2309.85659 DYNA INTERN> 683.08887 942.34662 0.00000 372.52408 318.90838 DYNA EXTERN> -1863.22173 -3700.30809 0.00000 -2530.68154 0.00000 DYNA PRESS> 0.00000 -1539.90439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482100 UPDECI: Nonbond update at step 482120 UPDECI: Nonbond update at step 482140 UPDECI: Nonbond update at step 482160 UPDECI: Nonbond update at step 482180 DYNA> 482200 964.40000 -3785.32568 2035.50942 -5820.83510 298.32967 DYNA PROP> 21.23381 -3765.99952 2093.67892 19.32616 2302.50210 DYNA INTERN> 686.42655 919.99163 0.00000 399.31085 288.02048 DYNA EXTERN> -1848.13824 -3725.42774 0.00000 -2541.01864 0.00000 DYNA PRESS> 0.00000 -1535.00140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 482200 964.40000 -3785.32568 2035.50942 -5820.83510 298.32967 DYNA PROP> 21.23381 -3755.54743 2093.67892 29.77825 2302.50210 DYNA INTERN> 686.42655 919.99163 0.00000 399.31085 288.02048 DYNA EXTERN> -1848.13824 -3725.42774 0.00000 -2541.01864 0.00000 DYNA PRESS> 0.00000 -1535.00140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482200 UPDECI: Nonbond update at step 482220 UPDECI: Nonbond update at step 482240 UPDECI: Nonbond update at step 482260 UPDECI: Nonbond update at step 482280 DYNA> 482300 964.60000 -3787.01923 2041.69219 -5828.71142 299.23584 DYNA PROP> 21.20652 -3767.49407 2099.75584 19.52516 2108.97447 DYNA INTERN> 667.81157 910.25033 0.00000 364.29201 310.02688 DYNA EXTERN> -1828.34413 -3703.96359 0.00000 -2548.78450 0.00000 DYNA PRESS> 0.00000 -1405.98298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482300 UPDECI: Nonbond update at step 482320 UPDECI: Nonbond update at step 482340 UPDECI: Nonbond update at step 482360 UPDECI: Nonbond update at step 482380 DYNA> 482400 964.80000 -3787.31184 2053.84990 -5841.16173 301.01770 DYNA PROP> 21.11625 -3766.73155 2110.53659 20.58029 2064.70569 DYNA INTERN> 660.61980 936.93476 0.00000 397.39245 287.91155 DYNA EXTERN> -1835.36909 -3735.95220 0.00000 -2552.69901 0.00000 DYNA PRESS> 0.00000 -1376.47046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 482400 964.80000 -3787.31184 2053.84990 -5841.16173 301.01770 DYNA PROP> 21.11625 -3776.08473 2110.53659 11.22711 2064.70569 DYNA INTERN> 660.61980 936.93476 0.00000 397.39245 287.91155 DYNA EXTERN> -1835.36909 -3735.95220 0.00000 -2552.69901 0.00000 DYNA PRESS> 0.00000 -1376.47046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482400 UPDECI: Nonbond update at step 482420 UPDECI: Nonbond update at step 482440 UPDECI: Nonbond update at step 482460 UPDECI: Nonbond update at step 482480 DYNA> 482500 965.00000 -3786.62752 2044.16757 -5830.79509 299.59864 DYNA PROP> 20.93445 -3766.78323 2101.22115 19.84429 2088.19241 DYNA INTERN> 626.29798 919.14272 0.00000 393.38164 315.96402 DYNA EXTERN> -1816.68737 -3718.77775 0.00000 -2550.11633 0.00000 DYNA PRESS> 0.00000 -1392.12828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482500 UPDECI: Nonbond update at step 482520 UPDECI: Nonbond update at step 482540 UPDECI: Nonbond update at step 482560 UPDECI: Nonbond update at step 482580 DYNA> 482600 965.20000 -3786.28500 2029.23385 -5815.51885 297.40991 DYNA PROP> 21.17304 -3766.62958 2086.59660 19.65542 3622.71320 DYNA INTERN> 671.85095 934.24579 0.00000 390.89943 313.07190 DYNA EXTERN> -1878.25831 -3702.23522 0.00000 -2545.09339 0.00000 DYNA PRESS> 0.00000 -2415.14213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 482600 965.20000 -3786.28500 2029.23385 -5815.51885 297.40991 DYNA PROP> 21.17304 -3761.20539 2086.59660 25.07961 3622.71320 DYNA INTERN> 671.85095 934.24579 0.00000 390.89943 313.07190 DYNA EXTERN> -1878.25831 -3702.23522 0.00000 -2545.09339 0.00000 DYNA PRESS> 0.00000 -2415.14213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482600 UPDECI: Nonbond update at step 482620 UPDECI: Nonbond update at step 482640 UPDECI: Nonbond update at step 482660 UPDECI: Nonbond update at step 482680 DYNA> 482700 965.40000 -3787.54991 2054.82380 -5842.37371 301.16044 DYNA PROP> 20.90973 -3766.22961 2111.40922 21.32030 1692.29428 DYNA INTERN> 670.25129 935.88208 0.00000 372.41816 298.08319 DYNA EXTERN> -1855.34725 -3732.53112 0.00000 -2531.13007 0.00000 DYNA PRESS> 0.00000 -1128.19619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482700 UPDECI: Nonbond update at step 482720 UPDECI: Nonbond update at step 482740 UPDECI: Nonbond update at step 482760 UPDECI: Nonbond update at step 482780 DYNA> 482800 965.60000 -3786.03133 2044.28499 -5830.31633 299.61585 DYNA PROP> 21.19799 -3766.66139 2101.85092 19.36994 2152.11281 DYNA INTERN> 651.64271 968.57692 0.00000 364.26350 313.52562 DYNA EXTERN> -1845.28806 -3756.67482 0.00000 -2526.36221 0.00000 DYNA PRESS> 0.00000 -1434.74187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 482800 965.60000 -3786.03133 2044.28499 -5830.31633 299.61585 DYNA PROP> 21.19799 -3765.79039 2101.85092 20.24094 2152.11281 DYNA INTERN> 651.64271 968.57692 0.00000 364.26350 313.52562 DYNA EXTERN> -1845.28806 -3756.67482 0.00000 -2526.36221 0.00000 DYNA PRESS> 0.00000 -1434.74187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482800 UPDECI: Nonbond update at step 482820 UPDECI: Nonbond update at step 482840 UPDECI: Nonbond update at step 482860 UPDECI: Nonbond update at step 482880 DYNA> 482900 965.80000 -3786.44187 2082.75095 -5869.19282 305.25352 DYNA PROP> 20.96100 -3765.44236 2138.97181 20.99951 873.71979 DYNA INTERN> 625.26962 946.06286 0.00000 385.52037 298.75520 DYNA EXTERN> -1838.46243 -3769.23255 0.00000 -2517.10588 0.00000 DYNA PRESS> 0.00000 -582.47986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 482900 UPDECI: Nonbond update at step 482920 UPDECI: Nonbond update at step 482940 UPDECI: Nonbond update at step 482960 UPDECI: Nonbond update at step 482980 DYNA> 483000 966.00000 -3785.53292 2058.99986 -5844.53279 301.77250 DYNA PROP> 20.93900 -3765.23857 2115.52066 20.29436 2379.10476 DYNA INTERN> 656.07956 919.69078 0.00000 372.55183 308.66375 DYNA EXTERN> -1841.63437 -3742.66915 0.00000 -2517.21517 0.00000 DYNA PRESS> 0.00000 -1586.06984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 966.00000 -3785.68627 2035.59295 -5821.27922 298.34192 AVER PROP> 21.22695 -3766.36462 2093.55379 19.32165 2130.99837 AVER INTERN> 667.05962 934.65671 0.00000 378.38920 305.57712 AVER EXTERN> -1851.85376 -3716.89089 0.00000 -2538.21720 0.00000 AVER PRESS> 0.00000 -1420.66558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 966.00000 1.24643 24.21465 24.88747 3.54896 FLUC PROP> 0.23744 0.59803 23.50817 1.20145 667.81249 FLUC INTERN> 17.93664 19.76472 0.00000 12.32972 12.87907 FLUC EXTERN> 17.43354 23.89784 0.00000 12.12197 0.00000 FLUC PRESS> 0.00000 445.20832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.22389121E-04 4.22389121E-04 E AT STEP 0 : -3766.5760 -3766.5760 CORR. COEFFICIENT : 0.20389260 0.20389260 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 483000 966.00000 -3785.53292 2058.99986 -5844.53279 301.77250 DYNA PROP> 20.93900 -3769.66870 2115.52066 15.86423 2379.10476 DYNA INTERN> 656.07956 919.69078 0.00000 372.55183 308.66375 DYNA EXTERN> -1841.63437 -3742.66915 0.00000 -2517.21517 0.00000 DYNA PRESS> 0.00000 -1586.06984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483000 UPDECI: Nonbond update at step 483020 UPDECI: Nonbond update at step 483040 UPDECI: Nonbond update at step 483060 UPDECI: Nonbond update at step 483080 DYNA> 483100 966.20000 -3781.43838 2048.06329 -5829.50166 300.16960 DYNA PROP> 21.71053 -3764.64394 2107.93660 16.79444 2058.15438 DYNA INTERN> 681.71809 918.48898 0.00000 373.85032 313.86001 DYNA EXTERN> -1895.98803 -3715.01372 0.00000 -2506.41731 0.00000 DYNA PRESS> 0.00000 -1372.10292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483100 UPDECI: Nonbond update at step 483120 UPDECI: Nonbond update at step 483140 UPDECI: Nonbond update at step 483160 UPDECI: Nonbond update at step 483180 DYNA> 483200 966.40000 -3785.95073 2090.39622 -5876.34695 306.37403 DYNA PROP> 21.15710 -3765.25505 2146.75155 20.69568 2248.05284 DYNA INTERN> 675.45116 879.51675 0.00000 399.76387 286.69584 DYNA EXTERN> -1859.95228 -3732.71423 0.00000 -2525.10805 0.00000 DYNA PRESS> 0.00000 -1498.70190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 483200 966.40000 -3785.95073 2090.39622 -5876.34695 306.37403 DYNA PROP> 21.15710 -3768.01236 2146.75155 17.93837 2248.05284 DYNA INTERN> 675.45116 879.51675 0.00000 399.76387 286.69584 DYNA EXTERN> -1859.95228 -3732.71423 0.00000 -2525.10805 0.00000 DYNA PRESS> 0.00000 -1498.70190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483200 UPDECI: Nonbond update at step 483220 UPDECI: Nonbond update at step 483240 UPDECI: Nonbond update at step 483260 UPDECI: Nonbond update at step 483280 DYNA> 483300 966.60000 -3785.13041 2031.20848 -5816.33889 297.69932 DYNA PROP> 21.50215 -3765.90441 2089.45133 19.22601 1628.73887 DYNA INTERN> 675.97396 909.99075 0.00000 386.27075 302.73386 DYNA EXTERN> -1832.35468 -3730.94480 0.00000 -2528.00874 0.00000 DYNA PRESS> 0.00000 -1085.82591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483300 UPDECI: Nonbond update at step 483320 UPDECI: Nonbond update at step 483340 UPDECI: Nonbond update at step 483360 UPDECI: Nonbond update at step 483380 DYNA> 483400 966.80000 -3783.43709 2024.54774 -5807.98483 296.72310 DYNA PROP> 21.63571 -3765.59117 2083.85693 17.84591 1973.84287 DYNA INTERN> 677.86923 963.80473 0.00000 368.43764 313.71779 DYNA EXTERN> -1867.11855 -3728.92144 0.00000 -2535.77424 0.00000 DYNA PRESS> 0.00000 -1315.89525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 483400 966.80000 -3783.43709 2024.54774 -5807.98483 296.72310 DYNA PROP> 21.63571 -3763.03085 2083.85693 20.40624 1973.84287 DYNA INTERN> 677.86923 963.80473 0.00000 368.43764 313.71779 DYNA EXTERN> -1867.11855 -3728.92144 0.00000 -2535.77424 0.00000 DYNA PRESS> 0.00000 -1315.89525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483400 UPDECI: Nonbond update at step 483420 UPDECI: Nonbond update at step 483440 UPDECI: Nonbond update at step 483460 UPDECI: Nonbond update at step 483480 DYNA> 483500 967.00000 -3785.02027 2035.60266 -5820.62293 298.34334 DYNA PROP> 21.01198 -3765.70310 2092.69667 19.31717 2118.61235 DYNA INTERN> 653.93610 918.72906 0.00000 389.55959 323.14308 DYNA EXTERN> -1897.41663 -3663.78213 0.00000 -2544.79200 0.00000 DYNA PRESS> 0.00000 -1412.40823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483500 UPDECI: Nonbond update at step 483520 UPDECI: Nonbond update at step 483540 UPDECI: Nonbond update at step 483560 UPDECI: Nonbond update at step 483580 DYNA> 483600 967.20000 -3784.16842 2039.09634 -5823.26476 298.85538 DYNA PROP> 21.20185 -3764.98911 2096.67949 19.17931 1859.17986 DYNA INTERN> 656.07489 979.04445 0.00000 385.46529 307.11996 DYNA EXTERN> -1869.52775 -3752.48641 0.00000 -2528.95519 0.00000 DYNA PRESS> 0.00000 -1239.45324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 483600 967.20000 -3784.16842 2039.09634 -5823.26476 298.85538 DYNA PROP> 21.20185 -3772.54149 2096.67949 11.62693 1859.17986 DYNA INTERN> 656.07489 979.04445 0.00000 385.46529 307.11996 DYNA EXTERN> -1869.52775 -3752.48641 0.00000 -2528.95519 0.00000 DYNA PRESS> 0.00000 -1239.45324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483600 UPDECI: Nonbond update at step 483620 UPDECI: Nonbond update at step 483640 UPDECI: Nonbond update at step 483660 UPDECI: Nonbond update at step 483680 DYNA> 483700 967.40000 -3783.12735 2015.27670 -5798.40405 295.36431 DYNA PROP> 21.33029 -3764.76101 2073.57437 18.36634 2662.61018 DYNA INTERN> 681.34567 945.19037 0.00000 407.29165 306.52073 DYNA EXTERN> -1885.47478 -3715.65373 0.00000 -2537.62396 0.00000 DYNA PRESS> 0.00000 -1775.07345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483700 UPDECI: Nonbond update at step 483720 UPDECI: Nonbond update at step 483740 UPDECI: Nonbond update at step 483760 UPDECI: Nonbond update at step 483780 DYNA> 483800 967.60000 -3784.91119 2040.76978 -5825.68097 299.10065 DYNA PROP> 21.04113 -3765.66330 2097.73028 19.24789 1834.14830 DYNA INTERN> 651.11680 930.82758 0.00000 392.27659 307.31025 DYNA EXTERN> -1854.97394 -3732.85558 0.00000 -2519.38267 0.00000 DYNA PRESS> 0.00000 -1222.76553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 483800 967.60000 -3784.91119 2040.76978 -5825.68097 299.10065 DYNA PROP> 21.04113 -3765.88127 2097.73028 19.02992 1834.14830 DYNA INTERN> 651.11680 930.82758 0.00000 392.27659 307.31025 DYNA EXTERN> -1854.97394 -3732.85558 0.00000 -2519.38267 0.00000 DYNA PRESS> 0.00000 -1222.76553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483800 UPDECI: Nonbond update at step 483820 UPDECI: Nonbond update at step 483840 UPDECI: Nonbond update at step 483860 UPDECI: Nonbond update at step 483880 DYNA> 483900 967.80000 -3785.93641 2062.56230 -5848.49871 302.29462 DYNA PROP> 21.03587 -3765.23918 2119.07701 20.69723 2116.90600 DYNA INTERN> 670.34428 927.14547 0.00000 377.34325 300.83199 DYNA EXTERN> -1856.62988 -3742.52636 0.00000 -2525.00745 0.00000 DYNA PRESS> 0.00000 -1411.27067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 483900 UPDECI: Nonbond update at step 483920 UPDECI: Nonbond update at step 483940 UPDECI: Nonbond update at step 483960 UPDECI: Nonbond update at step 483980 DYNA> 484000 968.00000 -3786.37643 2048.98690 -5835.36333 300.30497 DYNA PROP> 21.26059 -3766.16810 2106.32480 20.20833 2826.83086 DYNA INTERN> 692.89916 930.06116 0.00000 380.27340 307.93350 DYNA EXTERN> -1869.00634 -3738.08880 0.00000 -2539.43540 0.00000 DYNA PRESS> 0.00000 -1884.55391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 968.00000 -3784.52114 2041.57022 -5826.09135 299.21796 AVER PROP> 21.22537 -3765.29711 2099.24329 19.22403 2038.28964 AVER INTERN> 667.33252 934.98243 0.00000 382.88980 306.09337 AVER EXTERN> -1863.64525 -3726.06050 0.00000 -2527.68373 0.00000 AVER PRESS> 0.00000 -1358.85976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 968.00000 1.21303 24.19680 24.84324 3.54635 FLUC PROP> 0.23062 0.52186 23.56567 1.19911 753.18502 FLUC INTERN> 17.95988 21.20776 0.00000 10.62585 12.06079 FLUC EXTERN> 21.39372 22.56390 0.00000 11.14349 0.00000 FLUC PRESS> 0.00000 502.12334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.63165238E-04 -5.63165238E-04 E AT STEP 0 : -3765.0152 -3765.0152 CORR. COEFFICIENT : -0.31152510 -0.31152510 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 484000 968.00000 -3786.37643 2048.98690 -5835.36333 300.30497 DYNA PROP> 21.26059 -3771.23975 2106.32480 15.13668 2826.83086 DYNA INTERN> 692.89916 930.06116 0.00000 380.27340 307.93350 DYNA EXTERN> -1869.00634 -3738.08880 0.00000 -2539.43540 0.00000 DYNA PRESS> 0.00000 -1884.55391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484000 UPDECI: Nonbond update at step 484020 UPDECI: Nonbond update at step 484040 UPDECI: Nonbond update at step 484060 UPDECI: Nonbond update at step 484080 DYNA> 484100 968.20000 -3784.53279 2033.94351 -5818.47629 298.10017 DYNA PROP> 21.52551 -3766.44655 2093.34567 18.08623 1669.45700 DYNA INTERN> 689.45380 950.85371 0.00000 378.55880 302.15702 DYNA EXTERN> -1858.26043 -3745.23256 0.00000 -2536.00665 0.00000 DYNA PRESS> 0.00000 -1112.97133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484100 UPDECI: Nonbond update at step 484120 UPDECI: Nonbond update at step 484140 UPDECI: Nonbond update at step 484160 UPDECI: Nonbond update at step 484180 DYNA> 484200 968.40000 -3782.88736 1973.18601 -5756.07337 289.19539 DYNA PROP> 21.56604 -3766.04219 2033.62613 16.84517 3005.89808 DYNA INTERN> 695.38365 974.77068 0.00000 373.84617 306.45318 DYNA EXTERN> -1853.54342 -3702.66232 0.00000 -2550.32130 0.00000 DYNA PRESS> 0.00000 -2003.93205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 484200 968.40000 -3782.88736 1973.18601 -5756.07337 289.19539 DYNA PROP> 21.56604 -3764.12964 2033.62613 18.75772 3005.89808 DYNA INTERN> 695.38365 974.77068 0.00000 373.84617 306.45318 DYNA EXTERN> -1853.54342 -3702.66232 0.00000 -2550.32130 0.00000 DYNA PRESS> 0.00000 -2003.93205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484200 UPDECI: Nonbond update at step 484220 UPDECI: Nonbond update at step 484240 UPDECI: Nonbond update at step 484260 UPDECI: Nonbond update at step 484280 DYNA> 484300 968.60000 -3784.92946 2042.87639 -5827.80585 299.40940 DYNA PROP> 21.35784 -3765.20695 2100.99532 19.72251 2160.64180 DYNA INTERN> 688.98732 898.32438 0.00000 389.13313 312.71503 DYNA EXTERN> -1832.56209 -3723.58462 0.00000 -2560.81900 0.00000 DYNA PRESS> 0.00000 -1440.42786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484300 UPDECI: Nonbond update at step 484320 UPDECI: Nonbond update at step 484340 UPDECI: Nonbond update at step 484360 UPDECI: Nonbond update at step 484380 DYNA> 484400 968.80000 -3784.56798 2056.96382 -5841.53180 301.47409 DYNA PROP> 21.28489 -3764.55098 2114.89646 20.01701 2377.46631 DYNA INTERN> 666.29435 951.97477 0.00000 385.01910 288.93528 DYNA EXTERN> -1849.94657 -3747.23076 0.00000 -2536.57797 0.00000 DYNA PRESS> 0.00000 -1584.97754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 484400 968.80000 -3784.56798 2056.96382 -5841.53180 301.47409 DYNA PROP> 21.28489 -3767.62322 2114.89646 16.94476 2377.46631 DYNA INTERN> 666.29435 951.97477 0.00000 385.01910 288.93528 DYNA EXTERN> -1849.94657 -3747.23076 0.00000 -2536.57797 0.00000 DYNA PRESS> 0.00000 -1584.97754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484400 UPDECI: Nonbond update at step 484420 UPDECI: Nonbond update at step 484440 UPDECI: Nonbond update at step 484460 UPDECI: Nonbond update at step 484480 DYNA> 484500 969.00000 -3784.22408 2037.35259 -5821.57667 298.59981 DYNA PROP> 21.18644 -3764.84084 2095.47620 19.38325 2730.20031 DYNA INTERN> 662.72294 962.47552 0.00000 367.03579 303.27156 DYNA EXTERN> -1832.18347 -3759.26408 0.00000 -2525.63494 0.00000 DYNA PRESS> 0.00000 -1820.13354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484500 UPDECI: Nonbond update at step 484520 UPDECI: Nonbond update at step 484540 UPDECI: Nonbond update at step 484560 UPDECI: Nonbond update at step 484580 DYNA> 484600 969.20000 -3785.60557 2042.97647 -5828.58204 299.42406 DYNA PROP> 21.11072 -3765.19519 2100.32028 20.41038 2401.69230 DYNA INTERN> 659.72464 960.37807 0.00000 370.73174 304.29749 DYNA EXTERN> -1833.59797 -3741.27375 0.00000 -2548.84226 0.00000 DYNA PRESS> 0.00000 -1601.12820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 484600 969.20000 -3785.60557 2042.97647 -5828.58204 299.42406 DYNA PROP> 21.11072 -3759.03863 2100.32028 26.56694 2401.69230 DYNA INTERN> 659.72464 960.37807 0.00000 370.73174 304.29749 DYNA EXTERN> -1833.59797 -3741.27375 0.00000 -2548.84226 0.00000 DYNA PRESS> 0.00000 -1601.12820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484600 UPDECI: Nonbond update at step 484620 UPDECI: Nonbond update at step 484640 UPDECI: Nonbond update at step 484660 UPDECI: Nonbond update at step 484680 DYNA> 484700 969.40000 -3785.46113 2031.79144 -5817.25257 297.78476 DYNA PROP> 21.20645 -3765.95216 2089.78497 19.50897 1889.19643 DYNA INTERN> 667.71011 956.34072 0.00000 370.18695 312.16191 DYNA EXTERN> -1849.81669 -3708.22310 0.00000 -2565.61248 0.00000 DYNA PRESS> 0.00000 -1259.46428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484700 UPDECI: Nonbond update at step 484720 UPDECI: Nonbond update at step 484740 UPDECI: Nonbond update at step 484760 UPDECI: Nonbond update at step 484780 DYNA> 484800 969.60000 -3784.61195 2036.43570 -5821.04765 298.46543 DYNA PROP> 21.17367 -3765.98242 2095.26295 18.62953 1845.26298 DYNA INTERN> 662.85389 956.83938 0.00000 374.06747 298.58318 DYNA EXTERN> -1831.45554 -3726.71209 0.00000 -2555.22394 0.00000 DYNA PRESS> 0.00000 -1230.17532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 484800 969.60000 -3784.61195 2036.43570 -5821.04765 298.46543 DYNA PROP> 21.17367 -3770.23710 2095.26295 14.37485 1845.26298 DYNA INTERN> 662.85389 956.83938 0.00000 374.06747 298.58318 DYNA EXTERN> -1831.45554 -3726.71209 0.00000 -2555.22394 0.00000 DYNA PRESS> 0.00000 -1230.17532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484800 UPDECI: Nonbond update at step 484820 UPDECI: Nonbond update at step 484840 UPDECI: Nonbond update at step 484860 UPDECI: Nonbond update at step 484880 DYNA> 484900 969.80000 -3783.79187 2016.60971 -5800.40159 295.55968 DYNA PROP> 21.39770 -3765.47818 2075.77954 18.31370 1214.62473 DYNA INTERN> 665.53619 944.89990 0.00000 386.49852 320.57853 DYNA EXTERN> -1843.01349 -3727.33273 0.00000 -2547.56851 0.00000 DYNA PRESS> 0.00000 -809.74982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 484900 UPDECI: Nonbond update at step 484920 UPDECI: Nonbond update at step 484940 UPDECI: Nonbond update at step 484960 UPDECI: Nonbond update at step 484980 DYNA> 485000 970.00000 -3783.36286 2020.41906 -5803.78193 296.11799 DYNA PROP> 21.40786 -3765.32440 2080.19475 18.03847 1848.32887 DYNA INTERN> 684.90314 942.41488 0.00000 377.84707 294.18729 DYNA EXTERN> -1815.92803 -3734.54047 0.00000 -2552.66581 0.00000 DYNA PRESS> 0.00000 -1232.21925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 970.00000 -3784.79989 2040.11748 -5824.91737 299.00504 AVER PROP> 21.27860 -3765.38992 2098.35033 19.40997 2143.34034 AVER INTERN> 669.16857 940.39956 0.00000 381.61240 306.17755 AVER EXTERN> -1847.02183 -3727.97827 0.00000 -2547.27535 0.00000 AVER PRESS> 0.00000 -1428.89356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 970.00000 1.11597 24.99799 25.53467 3.66377 FLUC PROP> 0.20581 0.58551 24.45223 1.05241 765.72496 FLUC INTERN> 17.12253 19.50816 0.00000 11.74291 12.71564 FLUC EXTERN> 17.41442 19.48663 0.00000 9.71810 0.00000 FLUC PRESS> 0.00000 510.48331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.01253853E-04 5.01253853E-04 E AT STEP 0 : -3765.6408 -3765.6408 CORR. COEFFICIENT : 0.24713396 0.24713396 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 485000 970.00000 -3783.36286 2020.41906 -5803.78193 296.11799 DYNA PROP> 21.40786 -3764.90476 2080.19475 18.45810 1848.32887 DYNA INTERN> 684.90314 942.41488 0.00000 377.84707 294.18729 DYNA EXTERN> -1815.92803 -3734.54047 0.00000 -2552.66581 0.00000 DYNA PRESS> 0.00000 -1232.21925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485000 UPDECI: Nonbond update at step 485020 UPDECI: Nonbond update at step 485040 UPDECI: Nonbond update at step 485060 UPDECI: Nonbond update at step 485080 DYNA> 485100 970.20000 -3785.10227 2029.33678 -5814.43906 297.42500 DYNA PROP> 21.25870 -3765.05817 2087.45220 20.04410 2354.48366 DYNA INTERN> 659.70399 964.10873 0.00000 359.28337 313.31322 DYNA EXTERN> -1842.59669 -3714.83522 0.00000 -2553.41646 0.00000 DYNA PRESS> 0.00000 -1569.65577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485100 UPDECI: Nonbond update at step 485120 UPDECI: Nonbond update at step 485140 UPDECI: Nonbond update at step 485160 UPDECI: Nonbond update at step 485180 DYNA> 485200 970.40000 -3784.05636 2025.14767 -5809.20403 296.81103 DYNA PROP> 21.53133 -3765.75055 2084.87105 18.30580 3372.74562 DYNA INTERN> 690.23676 945.83338 0.00000 360.81852 298.08793 DYNA EXTERN> -1848.13453 -3702.45846 0.00000 -2553.58763 0.00000 DYNA PRESS> 0.00000 -2248.49708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 485200 970.40000 -3784.05636 2025.14767 -5809.20403 296.81103 DYNA PROP> 21.53133 -3766.07972 2084.87105 17.97664 3372.74562 DYNA INTERN> 690.23676 945.83338 0.00000 360.81852 298.08793 DYNA EXTERN> -1848.13453 -3702.45846 0.00000 -2553.58763 0.00000 DYNA PRESS> 0.00000 -2248.49708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485200 UPDECI: Nonbond update at step 485220 UPDECI: Nonbond update at step 485240 UPDECI: Nonbond update at step 485260 UPDECI: Nonbond update at step 485280 DYNA> 485300 970.60000 -3785.11613 2063.11686 -5848.23299 302.37589 DYNA PROP> 21.40688 -3765.17473 2121.36540 19.94140 2407.22639 DYNA INTERN> 670.17382 954.52597 0.00000 354.19597 316.27820 DYNA EXTERN> -1868.38820 -3726.20575 0.00000 -2548.81299 0.00000 DYNA PRESS> 0.00000 -1604.81760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485300 UPDECI: Nonbond update at step 485320 UPDECI: Nonbond update at step 485340 UPDECI: Nonbond update at step 485360 UPDECI: Nonbond update at step 485380 DYNA> 485400 970.80000 -3781.96121 1983.46570 -5765.42691 290.70201 DYNA PROP> 21.60374 -3764.33672 2043.71645 17.62449 1190.20036 DYNA INTERN> 681.20540 980.87689 0.00000 364.30962 315.36039 DYNA EXTERN> -1860.59967 -3712.60546 0.00000 -2533.97408 0.00000 DYNA PRESS> 0.00000 -793.46691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 485400 970.80000 -3781.96121 1983.46570 -5765.42691 290.70201 DYNA PROP> 21.60374 -3760.62761 2043.71645 21.33360 1190.20036 DYNA INTERN> 681.20540 980.87689 0.00000 364.30962 315.36039 DYNA EXTERN> -1860.59967 -3712.60546 0.00000 -2533.97408 0.00000 DYNA PRESS> 0.00000 -793.46691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485400 UPDECI: Nonbond update at step 485420 UPDECI: Nonbond update at step 485440 UPDECI: Nonbond update at step 485460 UPDECI: Nonbond update at step 485480 DYNA> 485500 971.00000 -3782.00452 2019.33478 -5801.33930 295.95908 DYNA PROP> 21.60686 -3764.04087 2079.01530 17.96365 3904.04388 DYNA INTERN> 668.26565 955.37891 0.00000 378.23294 307.76017 DYNA EXTERN> -1858.88100 -3703.47322 0.00000 -2548.62275 0.00000 DYNA PRESS> 0.00000 -2602.69592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485500 UPDECI: Nonbond update at step 485520 UPDECI: Nonbond update at step 485540 UPDECI: Nonbond update at step 485560 UPDECI: Nonbond update at step 485580 DYNA> 485600 971.20000 -3783.03006 1990.05415 -5773.08421 291.66763 DYNA PROP> 21.20548 -3763.17690 2048.40278 19.85316 1748.76893 DYNA INTERN> 650.91900 974.51353 0.00000 371.77802 311.28748 DYNA EXTERN> -1820.13182 -3729.07956 0.00000 -2532.37085 0.00000 DYNA PRESS> 0.00000 -1165.84595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 485600 971.20000 -3783.03006 1990.05415 -5773.08421 291.66763 DYNA PROP> 21.20548 -3763.26145 2048.40278 19.76861 1748.76893 DYNA INTERN> 650.91900 974.51353 0.00000 371.77802 311.28748 DYNA EXTERN> -1820.13182 -3729.07956 0.00000 -2532.37085 0.00000 DYNA PRESS> 0.00000 -1165.84595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485600 UPDECI: Nonbond update at step 485620 UPDECI: Nonbond update at step 485640 UPDECI: Nonbond update at step 485660 UPDECI: Nonbond update at step 485680 DYNA> 485700 971.40000 -3783.10432 2052.85178 -5835.95610 300.87142 DYNA PROP> 21.16012 -3763.18426 2111.47146 19.92007 3396.38689 DYNA INTERN> 677.88137 923.08560 0.00000 389.31462 299.07757 DYNA EXTERN> -1883.62091 -3687.51250 0.00000 -2554.18185 0.00000 DYNA PRESS> 0.00000 -2264.25793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485700 UPDECI: Nonbond update at step 485720 UPDECI: Nonbond update at step 485740 UPDECI: Nonbond update at step 485760 UPDECI: Nonbond update at step 485780 DYNA> 485800 971.60000 -3782.28838 1984.80575 -5767.09413 290.89841 DYNA PROP> 21.73077 -3763.70209 2045.16253 18.58629 2240.61170 DYNA INTERN> 715.38294 936.19741 0.00000 382.71874 321.46881 DYNA EXTERN> -1882.39343 -3671.61042 0.00000 -2568.85818 0.00000 DYNA PRESS> 0.00000 -1493.74113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 485800 971.60000 -3782.28838 1984.80575 -5767.09413 290.89841 DYNA PROP> 21.73077 -3764.60699 2045.16253 17.68139 2240.61170 DYNA INTERN> 715.38294 936.19741 0.00000 382.71874 321.46881 DYNA EXTERN> -1882.39343 -3671.61042 0.00000 -2568.85818 0.00000 DYNA PRESS> 0.00000 -1493.74113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485800 UPDECI: Nonbond update at step 485820 UPDECI: Nonbond update at step 485840 UPDECI: Nonbond update at step 485860 UPDECI: Nonbond update at step 485880 DYNA> 485900 971.80000 -3782.56245 2040.04732 -5822.60977 298.99476 DYNA PROP> 21.56460 -3762.93905 2099.37631 19.62340 1915.11490 DYNA INTERN> 680.65761 934.80469 0.00000 377.37537 310.37710 DYNA EXTERN> -1863.54655 -3712.73139 0.00000 -2549.54660 0.00000 DYNA PRESS> 0.00000 -1276.74327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 485900 UPDECI: Nonbond update at step 485920 UPDECI: Nonbond update at step 485940 UPDECI: Nonbond update at step 485960 UPDECI: Nonbond update at step 485980 DYNA> 486000 972.00000 -3784.13947 2072.65528 -5856.79475 303.77387 DYNA PROP> 21.12395 -3762.26918 2129.35349 21.87028 1562.93587 DYNA INTERN> 660.42602 900.45628 0.00000 383.81937 302.37744 DYNA EXTERN> -1847.09996 -3728.56047 0.00000 -2528.21344 0.00000 DYNA PRESS> 0.00000 -1041.95725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 972.00000 -3783.62251 2039.31293 -5822.93544 298.88713 AVER PROP> 21.37961 -3764.03026 2098.08185 19.59226 2099.57425 AVER INTERN> 671.28324 931.38915 0.00000 375.76018 307.03138 AVER EXTERN> -1847.70421 -3713.74393 0.00000 -2546.95126 0.00000 AVER PRESS> 0.00000 -1399.71617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 972.00000 1.39835 24.72049 25.48755 3.62310 FLUC PROP> 0.21752 0.97845 24.08603 1.14046 754.17876 FLUC INTERN> 17.73709 20.05933 0.00000 13.49853 13.06834 FLUC EXTERN> 18.10520 18.24126 0.00000 9.45589 0.00000 FLUC PRESS> 0.00000 502.78584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.01576933E-03 3.01576933E-03 E AT STEP 0 : -3765.5396 -3765.5396 CORR. COEFFICIENT : 0.88975304 0.88975304 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 486000 972.00000 -3784.13947 2072.65528 -5856.79475 303.77387 DYNA PROP> 21.12395 -3762.71239 2129.35349 21.42707 1562.93587 DYNA INTERN> 660.42602 900.45628 0.00000 383.81937 302.37744 DYNA EXTERN> -1847.09996 -3728.56047 0.00000 -2528.21344 0.00000 DYNA PRESS> 0.00000 -1041.95725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486000 UPDECI: Nonbond update at step 486020 UPDECI: Nonbond update at step 486040 UPDECI: Nonbond update at step 486060 UPDECI: Nonbond update at step 486080 DYNA> 486100 972.20000 -3783.49322 2074.66628 -5858.15950 304.06861 DYNA PROP> 21.03095 -3761.42769 2131.74826 22.06553 1803.32007 DYNA INTERN> 664.54910 922.57209 0.00000 364.20717 298.93926 DYNA EXTERN> -1859.55500 -3722.98901 0.00000 -2525.88311 0.00000 DYNA PRESS> 0.00000 -1202.21338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486100 UPDECI: Nonbond update at step 486120 UPDECI: Nonbond update at step 486140 UPDECI: Nonbond update at step 486160 UPDECI: Nonbond update at step 486180 DYNA> 486200 972.40000 -3780.63036 2059.51185 -5840.14222 301.84753 DYNA PROP> 21.55394 -3761.44670 2118.98159 19.18366 1831.00352 DYNA INTERN> 667.85777 921.34417 0.00000 381.02610 299.37192 DYNA EXTERN> -1852.42980 -3738.74777 0.00000 -2518.56461 0.00000 DYNA PRESS> 0.00000 -1220.66902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 486200 972.40000 -3780.63036 2059.51185 -5840.14222 301.84753 DYNA PROP> 21.55394 -3757.18918 2118.98159 23.44119 1831.00352 DYNA INTERN> 667.85777 921.34417 0.00000 381.02610 299.37192 DYNA EXTERN> -1852.42980 -3738.74777 0.00000 -2518.56461 0.00000 DYNA PRESS> 0.00000 -1220.66902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486200 UPDECI: Nonbond update at step 486220 UPDECI: Nonbond update at step 486240 UPDECI: Nonbond update at step 486260 UPDECI: Nonbond update at step 486280 DYNA> 486300 972.60000 -3785.39685 2033.36643 -5818.76328 298.01559 DYNA PROP> 20.76686 -3762.19242 2089.30888 23.20443 1962.53023 DYNA INTERN> 648.95391 958.27525 0.00000 374.10116 308.90110 DYNA EXTERN> -1867.42168 -3700.33195 0.00000 -2541.24108 0.00000 DYNA PRESS> 0.00000 -1308.35349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486300 UPDECI: Nonbond update at step 486320 UPDECI: Nonbond update at step 486340 UPDECI: Nonbond update at step 486360 UPDECI: Nonbond update at step 486380 DYNA> 486400 972.80000 -3782.62432 2075.87004 -5858.49436 304.24503 DYNA PROP> 21.59839 -3763.36953 2135.51896 19.25479 3551.10759 DYNA INTERN> 708.16943 907.96967 0.00000 383.14992 297.93574 DYNA EXTERN> -1852.20067 -3746.59160 0.00000 -2556.92685 0.00000 DYNA PRESS> 0.00000 -2367.40506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 486400 972.80000 -3782.62432 2075.87004 -5858.49436 304.24503 DYNA PROP> 21.59839 -3760.49289 2135.51896 22.13144 3551.10759 DYNA INTERN> 708.16943 907.96967 0.00000 383.14992 297.93574 DYNA EXTERN> -1852.20067 -3746.59160 0.00000 -2556.92685 0.00000 DYNA PRESS> 0.00000 -2367.40506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486400 UPDECI: Nonbond update at step 486420 UPDECI: Nonbond update at step 486440 UPDECI: Nonbond update at step 486460 UPDECI: Nonbond update at step 486480 DYNA> 486500 973.00000 -3784.07181 2077.49442 -5861.56623 304.48311 DYNA PROP> 21.34942 -3763.08902 2135.54573 20.98279 1758.26324 DYNA INTERN> 671.96039 924.66379 0.00000 361.53592 286.46644 DYNA EXTERN> -1861.36643 -3687.23162 0.00000 -2557.59472 0.00000 DYNA PRESS> 0.00000 -1172.17549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486500 UPDECI: Nonbond update at step 486520 UPDECI: Nonbond update at step 486540 UPDECI: Nonbond update at step 486560 UPDECI: Nonbond update at step 486580 DYNA> 486600 973.20000 -3782.93383 2041.25588 -5824.18971 299.17189 DYNA PROP> 21.44199 -3762.78302 2100.20759 20.15081 1403.82064 DYNA INTERN> 677.63418 928.48526 0.00000 398.20104 288.09938 DYNA EXTERN> -1852.45717 -3709.50177 0.00000 -2554.65064 0.00000 DYNA PRESS> 0.00000 -935.88043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 486600 973.20000 -3782.93383 2041.25588 -5824.18971 299.17189 DYNA PROP> 21.44199 -3760.63479 2100.20759 22.29904 1403.82064 DYNA INTERN> 677.63418 928.48526 0.00000 398.20104 288.09938 DYNA EXTERN> -1852.45717 -3709.50177 0.00000 -2554.65064 0.00000 DYNA PRESS> 0.00000 -935.88043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486600 UPDECI: Nonbond update at step 486620 UPDECI: Nonbond update at step 486640 UPDECI: Nonbond update at step 486660 UPDECI: Nonbond update at step 486680 DYNA> 486700 973.40000 -3782.15837 2051.15891 -5833.31728 300.62330 DYNA PROP> 21.51253 -3761.94037 2109.75445 20.21800 2946.67842 DYNA INTERN> 693.31736 914.64652 0.00000 375.41111 309.31963 DYNA EXTERN> -1869.66105 -3710.73287 0.00000 -2545.61799 0.00000 DYNA PRESS> 0.00000 -1964.45228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486700 UPDECI: Nonbond update at step 486720 UPDECI: Nonbond update at step 486740 UPDECI: Nonbond update at step 486760 UPDECI: Nonbond update at step 486780 DYNA> 486800 973.60000 -3781.86839 2057.03874 -5838.90713 301.48507 DYNA PROP> 21.26087 -3760.75787 2115.03575 21.11052 2217.01250 DYNA INTERN> 660.37867 907.87581 0.00000 388.63289 306.54240 DYNA EXTERN> -1866.64616 -3707.74611 0.00000 -2527.94464 0.00000 DYNA PRESS> 0.00000 -1478.00833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 486800 973.60000 -3781.86839 2057.03874 -5838.90713 301.48507 DYNA PROP> 21.26087 -3762.51810 2115.03575 19.35029 2217.01250 DYNA INTERN> 660.37867 907.87581 0.00000 388.63289 306.54240 DYNA EXTERN> -1866.64616 -3707.74611 0.00000 -2527.94464 0.00000 DYNA PRESS> 0.00000 -1478.00833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486800 UPDECI: Nonbond update at step 486820 UPDECI: Nonbond update at step 486840 UPDECI: Nonbond update at step 486860 UPDECI: Nonbond update at step 486880 DYNA> 486900 973.80000 -3779.10946 2035.54445 -5814.65391 298.33481 DYNA PROP> 21.76867 -3760.06109 2096.08340 19.04837 1965.30513 DYNA INTERN> 714.35481 894.34956 0.00000 377.41683 289.68554 DYNA EXTERN> -1817.48265 -3769.38897 0.00000 -2503.58903 0.00000 DYNA PRESS> 0.00000 -1310.20342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 486900 UPDECI: Nonbond update at step 486920 UPDECI: Nonbond update at step 486940 UPDECI: Nonbond update at step 486960 UPDECI: Nonbond update at step 486980 DYNA> 487000 974.00000 -3779.74191 1951.16669 -5730.90860 285.96818 DYNA PROP> 21.68125 -3760.63615 2011.51360 19.10576 1909.97603 DYNA INTERN> 692.84511 984.74797 0.00000 385.41040 334.76501 DYNA EXTERN> -1883.88799 -3718.04757 0.00000 -2526.74154 0.00000 DYNA PRESS> 0.00000 -1273.31735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 974.00000 -3781.66661 2034.43735 -5816.10396 298.17255 AVER PROP> 21.46570 -3761.92246 2093.67197 19.74414 2053.49025 AVER INTERN> 677.18029 939.77490 0.00000 376.08446 305.66899 AVER EXTERN> -1857.42703 -3720.31530 0.00000 -2537.07028 0.00000 AVER PRESS> 0.00000 -1368.99350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 974.00000 1.55483 27.34045 27.97279 4.00709 FLUC PROP> 0.23655 1.07787 26.66195 1.27874 735.48302 FLUC INTERN> 18.49538 19.31061 0.00000 11.71399 13.85958 FLUC EXTERN> 16.61120 19.91791 0.00000 16.60666 0.00000 FLUC PRESS> 0.00000 490.32201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88332097E-03 1.88332097E-03 E AT STEP 0 : -3762.8651 -3762.8651 CORR. COEFFICIENT : 0.50438865 0.50438865 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 487000 974.00000 -3779.74191 1951.16669 -5730.90860 285.96818 DYNA PROP> 21.68125 -3751.23938 2011.51360 28.50253 1909.97603 DYNA INTERN> 692.84511 984.74797 0.00000 385.41040 334.76501 DYNA EXTERN> -1883.88799 -3718.04757 0.00000 -2526.74154 0.00000 DYNA PRESS> 0.00000 -1273.31735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487000 UPDECI: Nonbond update at step 487020 UPDECI: Nonbond update at step 487040 UPDECI: Nonbond update at step 487060 UPDECI: Nonbond update at step 487080 DYNA> 487100 974.20000 -3778.86804 2002.17893 -5781.04696 293.44467 DYNA PROP> 21.79911 -3760.64765 2063.41535 18.22039 2353.68937 DYNA INTERN> 695.36535 967.89316 0.00000 371.53586 314.72000 DYNA EXTERN> -1885.96184 -3705.47840 0.00000 -2539.12110 0.00000 DYNA PRESS> 0.00000 -1569.12624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487100 UPDECI: Nonbond update at step 487120 UPDECI: Nonbond update at step 487140 UPDECI: Nonbond update at step 487160 UPDECI: Nonbond update at step 487180 DYNA> 487200 974.40000 -3781.33832 2047.89531 -5829.23362 300.14498 DYNA PROP> 21.18482 -3760.04572 2106.69768 21.29259 760.02326 DYNA INTERN> 651.50019 933.47404 0.00000 382.54558 294.71584 DYNA EXTERN> -1837.28923 -3722.56746 0.00000 -2531.61258 0.00000 DYNA PRESS> 0.00000 -506.68217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 487200 974.40000 -3781.33832 2047.89531 -5829.23362 300.14498 DYNA PROP> 21.18482 -3752.98388 2106.69768 28.35444 760.02326 DYNA INTERN> 651.50019 933.47404 0.00000 382.54558 294.71584 DYNA EXTERN> -1837.28923 -3722.56746 0.00000 -2531.61258 0.00000 DYNA PRESS> 0.00000 -506.68217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487200 UPDECI: Nonbond update at step 487220 UPDECI: Nonbond update at step 487240 UPDECI: Nonbond update at step 487260 UPDECI: Nonbond update at step 487280 DYNA> 487300 974.60000 -3780.84639 2055.87333 -5836.71972 301.31426 DYNA PROP> 21.47770 -3760.77560 2115.71886 20.07079 2110.82134 DYNA INTERN> 662.23923 930.35545 0.00000 375.02550 318.78409 DYNA EXTERN> -1853.48883 -3733.32788 0.00000 -2536.30726 0.00000 DYNA PRESS> 0.00000 -1407.21423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487300 UPDECI: Nonbond update at step 487320 UPDECI: Nonbond update at step 487340 UPDECI: Nonbond update at step 487360 UPDECI: Nonbond update at step 487380 DYNA> 487400 974.80000 -3781.22235 2043.71574 -5824.93809 299.53241 DYNA PROP> 21.53495 -3761.03525 2103.51587 20.18710 3748.11120 DYNA INTERN> 681.87053 943.74103 0.00000 374.70843 300.30589 DYNA EXTERN> -1882.73208 -3698.46918 0.00000 -2544.36271 0.00000 DYNA PRESS> 0.00000 -2498.74080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 487400 974.80000 -3781.22235 2043.71574 -5824.93809 299.53241 DYNA PROP> 21.53495 -3763.26694 2103.51587 17.95540 3748.11120 DYNA INTERN> 681.87053 943.74103 0.00000 374.70843 300.30589 DYNA EXTERN> -1882.73208 -3698.46918 0.00000 -2544.36271 0.00000 DYNA PRESS> 0.00000 -2498.74080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487400 UPDECI: Nonbond update at step 487420 UPDECI: Nonbond update at step 487440 UPDECI: Nonbond update at step 487460 UPDECI: Nonbond update at step 487480 DYNA> 487500 975.00000 -3780.80723 2036.89485 -5817.70209 298.53273 DYNA PROP> 21.65961 -3760.78384 2097.06105 20.02340 2159.74624 DYNA INTERN> 687.27801 914.67316 0.00000 355.67465 297.93027 DYNA EXTERN> -1852.50768 -3692.11512 0.00000 -2528.63537 0.00000 DYNA PRESS> 0.00000 -1439.83082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487500 UPDECI: Nonbond update at step 487520 UPDECI: Nonbond update at step 487540 UPDECI: Nonbond update at step 487560 UPDECI: Nonbond update at step 487580 DYNA> 487600 975.20000 -3781.23075 2045.52566 -5826.75641 299.79768 DYNA PROP> 21.70466 -3761.88971 2105.85794 19.34103 3093.91226 DYNA INTERN> 695.66356 913.75819 0.00000 382.63909 319.57886 DYNA EXTERN> -1883.81282 -3703.85302 0.00000 -2550.73026 0.00000 DYNA PRESS> 0.00000 -2062.60817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 487600 975.20000 -3781.23075 2045.52566 -5826.75641 299.79768 DYNA PROP> 21.70466 -3761.45957 2105.85794 19.77118 3093.91226 DYNA INTERN> 695.66356 913.75819 0.00000 382.63909 319.57886 DYNA EXTERN> -1883.81282 -3703.85302 0.00000 -2550.73026 0.00000 DYNA PRESS> 0.00000 -2062.60817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487600 UPDECI: Nonbond update at step 487620 UPDECI: Nonbond update at step 487640 UPDECI: Nonbond update at step 487660 UPDECI: Nonbond update at step 487680 DYNA> 487700 975.40000 -3783.04432 2075.22943 -5858.27375 304.15114 DYNA PROP> 21.26482 -3761.48866 2133.56363 21.55566 1814.25747 DYNA INTERN> 664.53099 920.91931 0.00000 366.92074 304.18783 DYNA EXTERN> -1843.01310 -3720.83821 0.00000 -2550.98130 0.00000 DYNA PRESS> 0.00000 -1209.50498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487700 UPDECI: Nonbond update at step 487720 UPDECI: Nonbond update at step 487740 UPDECI: Nonbond update at step 487760 UPDECI: Nonbond update at step 487780 DYNA> 487800 975.60000 -3778.79046 2033.37387 -5812.16433 298.01668 DYNA PROP> 21.92078 -3761.42014 2094.91331 17.37032 3074.04941 DYNA INTERN> 716.53665 939.24989 0.00000 356.57228 318.10107 DYNA EXTERN> -1870.07876 -3731.97390 0.00000 -2540.57157 0.00000 DYNA PRESS> 0.00000 -2049.36628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 487800 975.60000 -3778.79046 2033.37387 -5812.16433 298.01668 DYNA PROP> 21.92078 -3766.12132 2094.91331 12.66914 3074.04941 DYNA INTERN> 716.53665 939.24989 0.00000 356.57228 318.10107 DYNA EXTERN> -1870.07876 -3731.97390 0.00000 -2540.57157 0.00000 DYNA PRESS> 0.00000 -2049.36628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487800 UPDECI: Nonbond update at step 487820 UPDECI: Nonbond update at step 487840 UPDECI: Nonbond update at step 487860 UPDECI: Nonbond update at step 487880 DYNA> 487900 975.80000 -3780.44255 2008.23774 -5788.68029 294.33266 DYNA PROP> 21.80098 -3761.19557 2069.11733 19.24698 2429.77889 DYNA INTERN> 705.05248 944.02960 0.00000 398.21078 301.54179 DYNA EXTERN> -1860.75925 -3733.43135 0.00000 -2543.32434 0.00000 DYNA PRESS> 0.00000 -1619.85260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 487900 UPDECI: Nonbond update at step 487920 UPDECI: Nonbond update at step 487940 UPDECI: Nonbond update at step 487960 UPDECI: Nonbond update at step 487980 DYNA> 488000 976.00000 -3780.23504 2029.59903 -5809.83407 297.46343 DYNA PROP> 21.92117 -3762.10973 2090.48524 18.12531 1976.17332 DYNA INTERN> 709.06111 916.90294 0.00000 385.73528 301.17432 DYNA EXTERN> -1851.04753 -3724.03100 0.00000 -2547.62919 0.00000 DYNA PRESS> 0.00000 -1317.44888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 976.00000 -3780.93924 2037.69402 -5818.63326 298.64985 AVER PROP> 21.62029 -3760.98919 2097.55050 19.95005 2144.83546 AVER INTERN> 681.19824 938.33102 0.00000 373.82154 309.58853 AVER EXTERN> -1864.59766 -3716.25131 0.00000 -2540.72362 0.00000 AVER PRESS> 0.00000 -1429.89030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 976.00000 1.19259 24.60922 25.34592 3.60679 FLUC PROP> 0.22664 0.49692 23.90793 1.19576 695.07250 FLUC INTERN> 17.84321 20.09048 0.00000 11.94590 12.40195 FLUC EXTERN> 19.85768 13.87799 0.00000 6.50027 0.00000 FLUC PRESS> 0.00000 463.38167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.16883245E-03 -1.16883245E-03 E AT STEP 0 : -3760.4042 -3760.4042 CORR. COEFFICIENT : -0.67900446 -0.67900446 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 488000 976.00000 -3780.23504 2029.59903 -5809.83407 297.46343 DYNA PROP> 21.92117 -3757.82719 2090.48524 22.40785 1976.17332 DYNA INTERN> 709.06111 916.90294 0.00000 385.73528 301.17432 DYNA EXTERN> -1851.04753 -3724.03100 0.00000 -2547.62919 0.00000 DYNA PRESS> 0.00000 -1317.44888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488000 UPDECI: Nonbond update at step 488020 UPDECI: Nonbond update at step 488040 UPDECI: Nonbond update at step 488060 UPDECI: Nonbond update at step 488080 DYNA> 488100 976.20000 -3781.69138 2028.56645 -5810.25783 297.31209 DYNA PROP> 21.68371 -3762.12204 2088.55854 19.56934 1787.72349 DYNA INTERN> 693.31808 929.19543 0.00000 363.02755 312.73360 DYNA EXTERN> -1854.29794 -3718.14044 0.00000 -2536.09410 0.00000 DYNA PRESS> 0.00000 -1191.81566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488100 UPDECI: Nonbond update at step 488120 UPDECI: Nonbond update at step 488140 UPDECI: Nonbond update at step 488160 UPDECI: Nonbond update at step 488180 DYNA> 488200 976.40000 -3778.91265 1986.50166 -5765.41431 291.14697 DYNA PROP> 22.17558 -3762.13932 2049.23318 16.77334 3783.69638 DYNA INTERN> 720.85153 976.33080 0.00000 370.94443 307.75141 DYNA EXTERN> -1856.50004 -3757.64706 0.00000 -2527.14539 0.00000 DYNA PRESS> 0.00000 -2522.46425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 488200 976.40000 -3778.91265 1986.50166 -5765.41431 291.14697 DYNA PROP> 22.17558 -3755.66600 2049.23318 23.24665 3783.69638 DYNA INTERN> 720.85153 976.33080 0.00000 370.94443 307.75141 DYNA EXTERN> -1856.50004 -3757.64706 0.00000 -2527.14539 0.00000 DYNA PRESS> 0.00000 -2522.46425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488200 UPDECI: Nonbond update at step 488220 UPDECI: Nonbond update at step 488240 UPDECI: Nonbond update at step 488260 UPDECI: Nonbond update at step 488280 DYNA> 488300 976.60000 -3780.60075 2034.18372 -5814.78447 298.13538 DYNA PROP> 21.70564 -3760.56467 2094.23269 20.03607 1424.14630 DYNA INTERN> 697.73365 943.83815 0.00000 383.56334 305.59703 DYNA EXTERN> -1864.79079 -3759.73266 0.00000 -2520.99318 0.00000 DYNA PRESS> 0.00000 -949.43087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488300 UPDECI: Nonbond update at step 488320 UPDECI: Nonbond update at step 488340 UPDECI: Nonbond update at step 488360 UPDECI: Nonbond update at step 488380 DYNA> 488400 976.80000 -3782.68740 2110.12687 -5892.81427 309.26581 DYNA PROP> 21.17978 -3760.14443 2167.85767 22.54296 2179.54083 DYNA INTERN> 629.61101 937.47950 0.00000 405.85155 291.30691 DYNA EXTERN> -1896.61063 -3742.43667 0.00000 -2518.01592 0.00000 DYNA PRESS> 0.00000 -1453.02722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 488400 976.80000 -3782.68740 2110.12687 -5892.81427 309.26581 DYNA PROP> 21.17978 -3770.95082 2167.85767 11.73657 2179.54083 DYNA INTERN> 629.61101 937.47950 0.00000 405.85155 291.30691 DYNA EXTERN> -1896.61063 -3742.43667 0.00000 -2518.01592 0.00000 DYNA PRESS> 0.00000 -1453.02722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488400 UPDECI: Nonbond update at step 488420 UPDECI: Nonbond update at step 488440 UPDECI: Nonbond update at step 488460 UPDECI: Nonbond update at step 488480 DYNA> 488500 977.00000 -3781.19601 2048.80388 -5829.99989 300.27815 DYNA PROP> 21.40037 -3759.85717 2108.04994 21.33885 1982.05708 DYNA INTERN> 668.18706 972.45845 0.00000 369.49686 296.92248 DYNA EXTERN> -1860.32270 -3749.28704 0.00000 -2527.45501 0.00000 DYNA PRESS> 0.00000 -1321.37139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488500 UPDECI: Nonbond update at step 488520 UPDECI: Nonbond update at step 488540 UPDECI: Nonbond update at step 488560 UPDECI: Nonbond update at step 488580 DYNA> 488600 977.20000 -3778.91954 1990.90914 -5769.82869 291.79294 DYNA PROP> 21.78644 -3759.45541 2051.89027 19.46413 1884.08948 DYNA INTERN> 689.63792 963.37973 0.00000 381.39954 323.74409 DYNA EXTERN> -1851.05196 -3768.79284 0.00000 -2508.14518 0.00000 DYNA PRESS> 0.00000 -1256.05965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 488600 977.20000 -3778.91954 1990.90914 -5769.82869 291.79294 DYNA PROP> 21.78644 -3767.04650 2051.89027 11.87304 1884.08948 DYNA INTERN> 689.63792 963.37973 0.00000 381.39954 323.74409 DYNA EXTERN> -1851.05196 -3768.79284 0.00000 -2508.14518 0.00000 DYNA PRESS> 0.00000 -1256.05965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488600 UPDECI: Nonbond update at step 488620 UPDECI: Nonbond update at step 488640 UPDECI: Nonbond update at step 488660 UPDECI: Nonbond update at step 488680 DYNA> 488700 977.40000 -3780.04210 2036.20919 -5816.25129 298.43223 DYNA PROP> 21.46555 -3759.40502 2096.16653 20.63708 628.50389 DYNA INTERN> 661.11454 933.39082 0.00000 380.25537 304.35651 DYNA EXTERN> -1848.78019 -3716.94434 0.00000 -2529.64399 0.00000 DYNA PRESS> 0.00000 -419.00259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488700 UPDECI: Nonbond update at step 488720 UPDECI: Nonbond update at step 488740 UPDECI: Nonbond update at step 488760 UPDECI: Nonbond update at step 488780 DYNA> 488800 977.60000 -3778.71765 2041.44113 -5820.15877 299.19904 DYNA PROP> 21.67187 -3759.68532 2102.20483 19.03233 3519.62905 DYNA INTERN> 688.07845 982.40319 0.00000 365.29162 305.25394 DYNA EXTERN> -1879.60113 -3749.04733 0.00000 -2532.53751 0.00000 DYNA PRESS> 0.00000 -2346.41937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 488800 977.60000 -3778.71765 2041.44113 -5820.15877 299.19904 DYNA PROP> 21.67187 -3761.33959 2102.20483 17.37805 3519.62905 DYNA INTERN> 688.07845 982.40319 0.00000 365.29162 305.25394 DYNA EXTERN> -1879.60113 -3749.04733 0.00000 -2532.53751 0.00000 DYNA PRESS> 0.00000 -2346.41937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488800 UPDECI: Nonbond update at step 488820 UPDECI: Nonbond update at step 488840 UPDECI: Nonbond update at step 488860 UPDECI: Nonbond update at step 488880 DYNA> 488900 977.80000 -3779.29503 2046.29860 -5825.59363 299.91096 DYNA PROP> 21.54397 -3759.71700 2105.96926 19.57803 2382.03904 DYNA INTERN> 669.80276 945.36816 0.00000 382.93881 314.44288 DYNA EXTERN> -1873.42994 -3711.91981 0.00000 -2552.79649 0.00000 DYNA PRESS> 0.00000 -1588.02603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 488900 UPDECI: Nonbond update at step 488920 UPDECI: Nonbond update at step 488940 UPDECI: Nonbond update at step 488960 UPDECI: Nonbond update at step 488980 DYNA> 489000 978.00000 -3780.93230 2083.31880 -5864.25110 305.33674 DYNA PROP> 21.30707 -3760.36416 2141.84431 20.56814 2644.62058 DYNA INTERN> 672.31718 943.49562 0.00000 375.39652 294.40870 DYNA EXTERN> -1894.29751 -3704.74799 0.00000 -2550.82362 0.00000 DYNA PRESS> 0.00000 -1763.08039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 978.00000 -3780.32597 2046.40292 -5826.72889 299.92625 AVER PROP> 21.61015 -3760.34920 2106.33189 19.97677 2049.01485 AVER INTERN> 680.56012 945.56767 0.00000 377.70243 303.00057 AVER EXTERN> -1864.57503 -3738.79074 0.00000 -2530.19391 0.00000 AVER PRESS> 0.00000 -1366.00990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 978.00000 1.36451 25.38637 25.98463 3.72069 FLUC PROP> 0.21023 0.97831 24.81883 1.10233 787.77876 FLUC INTERN> 18.36282 18.52530 0.00000 13.71049 12.46372 FLUC EXTERN> 19.46675 17.93410 0.00000 11.85512 0.00000 FLUC PRESS> 0.00000 525.18584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.94813691E-03 2.94813691E-03 E AT STEP 0 : -3761.8247 -3761.8247 CORR. COEFFICIENT : 0.86992112 0.86992112 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 489000 978.00000 -3780.93230 2083.31880 -5864.25110 305.33674 DYNA PROP> 21.30707 -3761.03676 2141.84431 19.89554 2644.62058 DYNA INTERN> 672.31718 943.49562 0.00000 375.39652 294.40870 DYNA EXTERN> -1894.29751 -3704.74799 0.00000 -2550.82362 0.00000 DYNA PRESS> 0.00000 -1763.08039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489000 UPDECI: Nonbond update at step 489020 UPDECI: Nonbond update at step 489040 UPDECI: Nonbond update at step 489060 UPDECI: Nonbond update at step 489080 DYNA> 489100 978.20000 -3780.16438 2050.47586 -5830.64023 300.52319 DYNA PROP> 21.27788 -3759.99947 2109.18689 20.16490 2120.03986 DYNA INTERN> 665.19472 974.83306 0.00000 360.83628 301.63471 DYNA EXTERN> -1876.07057 -3715.42418 0.00000 -2541.64425 0.00000 DYNA PRESS> 0.00000 -1413.35991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489100 UPDECI: Nonbond update at step 489120 UPDECI: Nonbond update at step 489140 UPDECI: Nonbond update at step 489160 UPDECI: Nonbond update at step 489180 DYNA> 489200 978.40000 -3779.26225 2037.11217 -5816.37442 298.56458 DYNA PROP> 21.39116 -3760.07309 2096.38829 19.18917 3125.74187 DYNA INTERN> 656.25994 975.78804 0.00000 387.35876 313.33780 DYNA EXTERN> -1899.93418 -3700.41321 0.00000 -2548.77157 0.00000 DYNA PRESS> 0.00000 -2083.82791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 489200 978.40000 -3779.26225 2037.11217 -5816.37442 298.56458 DYNA PROP> 21.39116 -3761.38404 2096.38829 17.87821 3125.74187 DYNA INTERN> 656.25994 975.78804 0.00000 387.35876 313.33780 DYNA EXTERN> -1899.93418 -3700.41321 0.00000 -2548.77157 0.00000 DYNA PRESS> 0.00000 -2083.82791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489200 UPDECI: Nonbond update at step 489220 UPDECI: Nonbond update at step 489240 UPDECI: Nonbond update at step 489260 UPDECI: Nonbond update at step 489280 DYNA> 489300 978.60000 -3781.29541 2048.48657 -5829.78198 300.23164 DYNA PROP> 21.18316 -3760.54292 2107.07440 20.75249 1047.16054 DYNA INTERN> 664.70031 956.46465 0.00000 366.30603 291.97230 DYNA EXTERN> -1826.66404 -3742.99889 0.00000 -2539.56232 0.00000 DYNA PRESS> 0.00000 -698.10703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489300 UPDECI: Nonbond update at step 489320 UPDECI: Nonbond update at step 489340 UPDECI: Nonbond update at step 489360 UPDECI: Nonbond update at step 489380 DYNA> 489400 978.80000 -3781.00612 2024.68977 -5805.69589 296.74392 DYNA PROP> 21.60592 -3761.43948 2084.25318 19.56664 3051.63407 DYNA INTERN> 688.93614 942.58533 0.00000 369.84081 301.79625 DYNA EXTERN> -1849.99595 -3701.84144 0.00000 -2557.01702 0.00000 DYNA PRESS> 0.00000 -2034.42271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 489400 978.80000 -3781.00612 2024.68977 -5805.69589 296.74392 DYNA PROP> 21.60592 -3765.72654 2084.25318 15.27958 3051.63407 DYNA INTERN> 688.93614 942.58533 0.00000 369.84081 301.79625 DYNA EXTERN> -1849.99595 -3701.84144 0.00000 -2557.01702 0.00000 DYNA PRESS> 0.00000 -2034.42271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489400 UPDECI: Nonbond update at step 489420 UPDECI: Nonbond update at step 489440 UPDECI: Nonbond update at step 489460 UPDECI: Nonbond update at step 489480 DYNA> 489500 979.00000 -3781.05015 2046.52172 -5827.57187 299.94367 DYNA PROP> 21.29738 -3760.84140 2105.59532 20.20875 1569.66515 DYNA INTERN> 660.19414 961.12091 0.00000 361.40743 296.72502 DYNA EXTERN> -1821.42652 -3729.12247 0.00000 -2556.47038 0.00000 DYNA PRESS> 0.00000 -1046.44343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489500 UPDECI: Nonbond update at step 489520 UPDECI: Nonbond update at step 489540 UPDECI: Nonbond update at step 489560 UPDECI: Nonbond update at step 489580 DYNA> 489600 979.20000 -3780.26118 2044.24244 -5824.50362 299.60961 DYNA PROP> 21.40955 -3760.91032 2103.84702 19.35086 3012.43141 DYNA INTERN> 693.27916 942.98580 0.00000 376.00990 317.12096 DYNA EXTERN> -1874.71272 -3709.08156 0.00000 -2570.10516 0.00000 DYNA PRESS> 0.00000 -2008.28761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 489600 979.20000 -3780.26118 2044.24244 -5824.50362 299.60961 DYNA PROP> 21.40955 -3764.97528 2103.84702 15.28590 3012.43141 DYNA INTERN> 693.27916 942.98580 0.00000 376.00990 317.12096 DYNA EXTERN> -1874.71272 -3709.08156 0.00000 -2570.10516 0.00000 DYNA PRESS> 0.00000 -2008.28761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489600 UPDECI: Nonbond update at step 489620 UPDECI: Nonbond update at step 489640 UPDECI: Nonbond update at step 489660 UPDECI: Nonbond update at step 489680 DYNA> 489700 979.40000 -3780.15625 2050.45882 -5830.61507 300.52070 DYNA PROP> 21.14095 -3759.53882 2108.46069 20.61743 2618.33713 DYNA INTERN> 657.66192 923.46865 0.00000 392.17000 310.18319 DYNA EXTERN> -1841.69681 -3731.81678 0.00000 -2540.58525 0.00000 DYNA PRESS> 0.00000 -1745.55809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489700 UPDECI: Nonbond update at step 489720 UPDECI: Nonbond update at step 489740 UPDECI: Nonbond update at step 489760 UPDECI: Nonbond update at step 489780 DYNA> 489800 979.60000 -3779.72355 2049.18862 -5828.91217 300.33453 DYNA PROP> 21.20099 -3758.76832 2107.42003 20.95523 2370.83541 DYNA INTERN> 641.77892 981.65933 0.00000 381.79773 290.11918 DYNA EXTERN> -1878.10486 -3706.43048 0.00000 -2539.73199 0.00000 DYNA PRESS> 0.00000 -1580.55694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 489800 979.60000 -3779.72355 2049.18862 -5828.91217 300.33453 DYNA PROP> 21.20099 -3752.30804 2107.42003 27.41551 2370.83541 DYNA INTERN> 641.77892 981.65933 0.00000 381.79773 290.11918 DYNA EXTERN> -1878.10486 -3706.43048 0.00000 -2539.73199 0.00000 DYNA PRESS> 0.00000 -1580.55694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489800 UPDECI: Nonbond update at step 489820 UPDECI: Nonbond update at step 489840 UPDECI: Nonbond update at step 489860 UPDECI: Nonbond update at step 489880 DYNA> 489900 979.80000 -3779.36764 2055.36016 -5834.72780 301.23905 DYNA PROP> 21.30677 -3758.90197 2113.73719 20.46567 1534.26952 DYNA INTERN> 661.72244 940.38329 0.00000 362.17947 302.23335 DYNA EXTERN> -1884.88185 -3682.01545 0.00000 -2534.34905 0.00000 DYNA PRESS> 0.00000 -1022.84635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 489900 UPDECI: Nonbond update at step 489920 UPDECI: Nonbond update at step 489940 UPDECI: Nonbond update at step 489960 UPDECI: Nonbond update at step 489980 DYNA> 490000 980.00000 -3779.09929 2037.21874 -5816.31804 298.58020 DYNA PROP> 21.42211 -3758.27145 2095.54791 20.82784 3116.40193 DYNA INTERN> 698.25907 930.98163 0.00000 360.12870 306.05307 DYNA EXTERN> -1876.80521 -3694.56961 0.00000 -2540.36568 0.00000 DYNA PRESS> 0.00000 -2077.60129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 980.00000 -3779.68344 2043.46022 -5823.14365 299.49496 AVER PROP> 21.41054 -3759.97755 2102.57769 19.70588 2137.27821 AVER INTERN> 673.58139 945.64268 0.00000 373.36486 305.47144 AVER EXTERN> -1856.82146 -3718.12751 0.00000 -2546.25506 0.00000 AVER PRESS> 0.00000 -1424.85214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 980.00000 1.42383 23.90547 24.58952 3.50365 FLUC PROP> 0.21137 0.90900 23.22891 1.18299 817.84800 FLUC INTERN> 18.03121 21.27399 0.00000 11.92334 11.80245 FLUC EXTERN> 21.52512 17.25719 0.00000 8.39903 0.00000 FLUC PRESS> 0.00000 545.23200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.99434508E-03 1.99434508E-03 E AT STEP 0 : -3760.9757 -3760.9757 CORR. COEFFICIENT : 0.63335434 0.63335434 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 490000 980.00000 -3779.09929 2037.21874 -5816.31804 298.58020 DYNA PROP> 21.42211 -3757.45307 2095.54791 21.64622 3116.40193 DYNA INTERN> 698.25907 930.98163 0.00000 360.12870 306.05307 DYNA EXTERN> -1876.80521 -3694.56961 0.00000 -2540.36568 0.00000 DYNA PRESS> 0.00000 -2077.60129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490000 UPDECI: Nonbond update at step 490020 UPDECI: Nonbond update at step 490040 UPDECI: Nonbond update at step 490060 UPDECI: Nonbond update at step 490080 DYNA> 490100 980.20000 -3779.70324 2058.57174 -5838.27497 301.70975 DYNA PROP> 21.27988 -3758.71740 2116.71098 20.98584 4213.40192 DYNA INTERN> 686.08311 901.74337 0.00000 376.88616 308.66486 DYNA EXTERN> -1883.28042 -3692.41819 0.00000 -2535.95386 0.00000 DYNA PRESS> 0.00000 -2808.93462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490100 UPDECI: Nonbond update at step 490120 UPDECI: Nonbond update at step 490140 UPDECI: Nonbond update at step 490160 UPDECI: Nonbond update at step 490180 DYNA> 490200 980.40000 -3778.75074 2024.40614 -5803.15688 296.70235 DYNA PROP> 21.40417 -3758.92908 2083.66424 19.82167 1366.93384 DYNA INTERN> 660.18386 940.93878 0.00000 392.83228 319.40104 DYNA EXTERN> -1861.00800 -3719.19700 0.00000 -2536.30784 0.00000 DYNA PRESS> 0.00000 -911.28922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 490200 980.40000 -3778.75074 2024.40614 -5803.15688 296.70235 DYNA PROP> 21.40417 -3761.18350 2083.66424 17.56725 1366.93384 DYNA INTERN> 660.18386 940.93878 0.00000 392.83228 319.40104 DYNA EXTERN> -1861.00800 -3719.19700 0.00000 -2536.30784 0.00000 DYNA PRESS> 0.00000 -911.28922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490200 UPDECI: Nonbond update at step 490220 UPDECI: Nonbond update at step 490240 UPDECI: Nonbond update at step 490260 UPDECI: Nonbond update at step 490280 DYNA> 490300 980.60000 -3777.97253 2010.76038 -5788.73292 294.70239 DYNA PROP> 21.38786 -3758.18074 2069.72290 19.79180 2534.59704 DYNA INTERN> 660.24921 959.09844 0.00000 369.43439 314.97620 DYNA EXTERN> -1852.30674 -3711.66924 0.00000 -2528.51517 0.00000 DYNA PRESS> 0.00000 -1689.73136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490300 UPDECI: Nonbond update at step 490320 UPDECI: Nonbond update at step 490340 UPDECI: Nonbond update at step 490360 UPDECI: Nonbond update at step 490380 DYNA> 490400 980.80000 -3779.03569 2047.17468 -5826.21037 300.03937 DYNA PROP> 21.29640 -3758.83647 2106.14460 20.19922 1334.09867 DYNA INTERN> 683.04295 957.68283 0.00000 346.86588 298.21644 DYNA EXTERN> -1856.73914 -3715.56669 0.00000 -2539.71265 0.00000 DYNA PRESS> 0.00000 -889.39911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 490400 980.80000 -3779.03569 2047.17468 -5826.21037 300.03937 DYNA PROP> 21.29640 -3773.23539 2106.14460 5.80030 1334.09867 DYNA INTERN> 683.04295 957.68283 0.00000 346.86588 298.21644 DYNA EXTERN> -1856.73914 -3715.56669 0.00000 -2539.71265 0.00000 DYNA PRESS> 0.00000 -889.39911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490400 UPDECI: Nonbond update at step 490420 UPDECI: Nonbond update at step 490440 UPDECI: Nonbond update at step 490460 UPDECI: Nonbond update at step 490480 DYNA> 490500 981.00000 -3776.47776 2010.76080 -5787.23855 294.70245 DYNA PROP> 21.92400 -3758.21729 2071.84928 18.26047 2922.98709 DYNA INTERN> 722.92159 938.91835 0.00000 375.39062 327.65944 DYNA EXTERN> -1904.83733 -3696.58161 0.00000 -2550.70961 0.00000 DYNA PRESS> 0.00000 -1948.65806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490500 UPDECI: Nonbond update at step 490520 UPDECI: Nonbond update at step 490540 UPDECI: Nonbond update at step 490560 UPDECI: Nonbond update at step 490580 DYNA> 490600 981.20000 -3779.37571 2067.44622 -5846.82193 303.01042 DYNA PROP> 21.29843 -3758.07317 2125.71138 21.30254 2825.11813 DYNA INTERN> 674.57458 952.84800 0.00000 370.67071 279.62686 DYNA EXTERN> -1862.28868 -3735.07385 0.00000 -2527.17955 0.00000 DYNA PRESS> 0.00000 -1883.41208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 490600 981.20000 -3779.37571 2067.44622 -5846.82193 303.01042 DYNA PROP> 21.29843 -3757.25544 2125.71138 22.12028 2825.11813 DYNA INTERN> 674.57458 952.84800 0.00000 370.67071 279.62686 DYNA EXTERN> -1862.28868 -3735.07385 0.00000 -2527.17955 0.00000 DYNA PRESS> 0.00000 -1883.41208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490600 UPDECI: Nonbond update at step 490620 UPDECI: Nonbond update at step 490640 UPDECI: Nonbond update at step 490660 UPDECI: Nonbond update at step 490680 DYNA> 490700 981.40000 -3778.19403 2055.74876 -5833.94280 301.29601 DYNA PROP> 21.23501 -3757.72811 2115.24832 20.46592 1984.64008 DYNA INTERN> 658.51078 934.73260 0.00000 367.95075 322.47564 DYNA EXTERN> -1853.71001 -3737.27853 0.00000 -2526.62402 0.00000 DYNA PRESS> 0.00000 -1323.09338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490700 UPDECI: Nonbond update at step 490720 UPDECI: Nonbond update at step 490740 UPDECI: Nonbond update at step 490760 UPDECI: Nonbond update at step 490780 DYNA> 490800 981.60000 -3776.90897 2021.09966 -5798.00863 296.21774 DYNA PROP> 21.95540 -3758.30648 2082.74219 18.60249 3404.44432 DYNA INTERN> 700.15884 913.02872 0.00000 377.97889 316.83587 DYNA EXTERN> -1853.73661 -3719.31504 0.00000 -2532.95929 0.00000 DYNA PRESS> 0.00000 -2269.62955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 490800 981.60000 -3776.90897 2021.09966 -5798.00863 296.21774 DYNA PROP> 21.95540 -3748.41079 2082.74219 28.49818 3404.44432 DYNA INTERN> 700.15884 913.02872 0.00000 377.97889 316.83587 DYNA EXTERN> -1853.73661 -3719.31504 0.00000 -2532.95929 0.00000 DYNA PRESS> 0.00000 -2269.62955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490800 UPDECI: Nonbond update at step 490820 UPDECI: Nonbond update at step 490840 UPDECI: Nonbond update at step 490860 UPDECI: Nonbond update at step 490880 DYNA> 490900 981.80000 -3780.03199 2077.11448 -5857.14647 304.42742 DYNA PROP> 21.37648 -3757.87103 2135.40650 22.16096 2469.96489 DYNA INTERN> 677.58754 902.06851 0.00000 392.74113 305.67158 DYNA EXTERN> -1864.93259 -3725.02513 0.00000 -2545.25752 0.00000 DYNA PRESS> 0.00000 -1646.64326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490900 UPDECI: Nonbond update at step 490920 UPDECI: Nonbond update at step 490940 UPDECI: Nonbond update at step 490960 UPDECI: Nonbond update at step 490980 DYNA> 491000 982.00000 -3779.85822 2082.84773 -5862.70595 305.26770 DYNA PROP> 21.19617 -3756.82003 2140.33261 23.03819 3498.06262 DYNA INTERN> 670.40234 904.02203 0.00000 380.35501 296.46757 DYNA EXTERN> -1890.42230 -3681.03316 0.00000 -2542.49744 0.00000 DYNA PRESS> 0.00000 -2332.04175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 982.00000 -3778.14959 2041.58321 -5819.73279 299.21986 AVER PROP> 21.52500 -3758.29513 2101.15432 19.85446 2128.41507 AVER INTERN> 677.11950 937.53527 0.00000 374.00021 307.43987 AVER EXTERN> -1865.51256 -3714.82155 0.00000 -2535.49354 0.00000 AVER PRESS> 0.00000 -1418.94338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 982.00000 1.17322 25.30106 26.02868 3.70819 FLUC PROP> 0.23682 0.44876 24.56146 1.22068 892.77002 FLUC INTERN> 19.68198 18.61955 0.00000 15.37148 12.75059 FLUC EXTERN> 19.35278 22.35155 0.00000 8.18786 0.00000 FLUC PRESS> 0.00000 595.18001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.11305539E-03 1.11305539E-03 E AT STEP 0 : -3758.8522 -3758.8522 CORR. COEFFICIENT : 0.71599442 0.71599442 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 491000 982.00000 -3779.85822 2082.84773 -5862.70595 305.26770 DYNA PROP> 21.19617 -3767.83062 2140.33261 12.02761 3498.06262 DYNA INTERN> 670.40234 904.02203 0.00000 380.35501 296.46757 DYNA EXTERN> -1890.42230 -3681.03316 0.00000 -2542.49744 0.00000 DYNA PRESS> 0.00000 -2332.04175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491000 UPDECI: Nonbond update at step 491020 UPDECI: Nonbond update at step 491040 UPDECI: Nonbond update at step 491060 UPDECI: Nonbond update at step 491080 DYNA> 491100 982.20000 -3778.39090 2106.65493 -5885.04584 308.75695 DYNA PROP> 21.26116 -3756.55165 2164.33563 21.83926 1025.68250 DYNA INTERN> 682.37064 893.44074 0.00000 358.64719 286.06132 DYNA EXTERN> -1885.53388 -3691.45022 0.00000 -2528.58162 0.00000 DYNA PRESS> 0.00000 -683.78834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491100 UPDECI: Nonbond update at step 491120 UPDECI: Nonbond update at step 491140 UPDECI: Nonbond update at step 491160 UPDECI: Nonbond update at step 491180 DYNA> 491200 982.40000 -3775.66332 2022.31547 -5797.97878 296.39593 DYNA PROP> 21.79508 -3756.75496 2083.22912 18.90836 2485.99460 DYNA INTERN> 699.98410 956.54739 0.00000 353.83711 304.31411 DYNA EXTERN> -1879.81151 -3700.33863 0.00000 -2532.51135 0.00000 DYNA PRESS> 0.00000 -1657.32973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 491200 982.40000 -3775.66332 2022.31547 -5797.97878 296.39593 DYNA PROP> 21.79508 -3750.15140 2083.22912 25.51192 2485.99460 DYNA INTERN> 699.98410 956.54739 0.00000 353.83711 304.31411 DYNA EXTERN> -1879.81151 -3700.33863 0.00000 -2532.51135 0.00000 DYNA PRESS> 0.00000 -1657.32973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491200 UPDECI: Nonbond update at step 491220 UPDECI: Nonbond update at step 491240 UPDECI: Nonbond update at step 491260 UPDECI: Nonbond update at step 491280 DYNA> 491300 982.60000 -3776.35119 2026.66564 -5803.01683 297.03351 DYNA PROP> 21.74410 -3757.10485 2086.57369 19.24634 1978.60584 DYNA INTERN> 699.33277 937.21340 0.00000 373.07395 311.78506 DYNA EXTERN> -1864.24587 -3729.05497 0.00000 -2531.12118 0.00000 DYNA PRESS> 0.00000 -1319.07056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491300 UPDECI: Nonbond update at step 491320 UPDECI: Nonbond update at step 491340 UPDECI: Nonbond update at step 491360 UPDECI: Nonbond update at step 491380 DYNA> 491400 982.80000 -3778.27439 2014.55229 -5792.82668 295.25814 DYNA PROP> 21.43123 -3757.65206 2073.17965 20.62233 1344.93085 DYNA INTERN> 671.16952 908.01523 0.00000 370.90779 323.75835 DYNA EXTERN> -1828.69485 -3707.71652 0.00000 -2530.26618 0.00000 DYNA PRESS> 0.00000 -896.62057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 491400 982.80000 -3778.27439 2014.55229 -5792.82668 295.25814 DYNA PROP> 21.43123 -3764.18450 2073.17965 14.08989 1344.93085 DYNA INTERN> 671.16952 908.01523 0.00000 370.90779 323.75835 DYNA EXTERN> -1828.69485 -3707.71652 0.00000 -2530.26618 0.00000 DYNA PRESS> 0.00000 -896.62057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491400 UPDECI: Nonbond update at step 491420 UPDECI: Nonbond update at step 491440 UPDECI: Nonbond update at step 491460 UPDECI: Nonbond update at step 491480 DYNA> 491500 983.00000 -3776.28424 2035.38844 -5811.67267 298.31194 DYNA PROP> 21.90153 -3757.85643 2095.79885 18.42780 1568.91200 DYNA INTERN> 699.74305 930.78032 0.00000 373.08818 312.88428 DYNA EXTERN> -1844.11361 -3750.90459 0.00000 -2533.15032 0.00000 DYNA PRESS> 0.00000 -1045.94133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491500 UPDECI: Nonbond update at step 491520 UPDECI: Nonbond update at step 491540 UPDECI: Nonbond update at step 491560 UPDECI: Nonbond update at step 491580 DYNA> 491600 983.20000 -3778.02042 2082.92347 -5860.94390 305.27880 DYNA PROP> 21.06740 -3756.08170 2140.00557 21.93872 2656.94701 DYNA INTERN> 666.24112 942.90992 0.00000 380.01372 281.60782 DYNA EXTERN> -1898.75912 -3707.26342 0.00000 -2525.69394 0.00000 DYNA PRESS> 0.00000 -1771.29801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 491600 983.20000 -3778.02042 2082.92347 -5860.94390 305.27880 DYNA PROP> 21.06740 -3764.00607 2140.00557 14.01436 2656.94701 DYNA INTERN> 666.24112 942.90992 0.00000 380.01372 281.60782 DYNA EXTERN> -1898.75912 -3707.26342 0.00000 -2525.69394 0.00000 DYNA PRESS> 0.00000 -1771.29801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491600 UPDECI: Nonbond update at step 491620 UPDECI: Nonbond update at step 491640 UPDECI: Nonbond update at step 491660 UPDECI: Nonbond update at step 491680 DYNA> 491700 983.40000 -3773.86954 2032.97731 -5806.84685 297.95856 DYNA PROP> 21.73469 -3755.61439 2093.64339 18.25514 2149.05947 DYNA INTERN> 693.38407 933.86369 0.00000 352.90515 311.04528 DYNA EXTERN> -1874.96923 -3699.35938 0.00000 -2523.71643 0.00000 DYNA PRESS> 0.00000 -1432.70631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491700 UPDECI: Nonbond update at step 491720 UPDECI: Nonbond update at step 491740 UPDECI: Nonbond update at step 491760 UPDECI: Nonbond update at step 491780 DYNA> 491800 983.60000 -3774.83408 1996.29240 -5771.12649 292.58192 DYNA PROP> 21.58216 -3755.76114 2056.07739 19.07294 2470.52414 DYNA INTERN> 684.58433 938.02200 0.00000 391.39494 320.25352 DYNA EXTERN> -1925.50658 -3658.51270 0.00000 -2521.36199 0.00000 DYNA PRESS> 0.00000 -1647.01609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 491800 983.60000 -3774.83408 1996.29240 -5771.12649 292.58192 DYNA PROP> 21.58216 -3752.49915 2056.07739 22.33494 2470.52414 DYNA INTERN> 684.58433 938.02200 0.00000 391.39494 320.25352 DYNA EXTERN> -1925.50658 -3658.51270 0.00000 -2521.36199 0.00000 DYNA PRESS> 0.00000 -1647.01609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491800 UPDECI: Nonbond update at step 491820 UPDECI: Nonbond update at step 491840 UPDECI: Nonbond update at step 491860 UPDECI: Nonbond update at step 491880 DYNA> 491900 983.80000 -3776.06526 2051.98298 -5828.04824 300.74408 DYNA PROP> 21.41117 -3756.07392 2110.54801 19.99134 496.69085 DYNA INTERN> 658.67530 916.56713 0.00000 382.29840 301.17924 DYNA EXTERN> -1859.02801 -3711.04420 0.00000 -2516.69610 0.00000 DYNA PRESS> 0.00000 -331.12723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 491900 UPDECI: Nonbond update at step 491920 UPDECI: Nonbond update at step 491940 UPDECI: Nonbond update at step 491960 UPDECI: Nonbond update at step 491980 DYNA> 492000 984.00000 -3776.49029 2071.09350 -5847.58379 303.54497 DYNA PROP> 21.04131 -3755.63243 2128.45384 20.85786 1336.49932 DYNA INTERN> 645.88470 931.85701 0.00000 356.16154 316.95668 DYNA EXTERN> -1887.34535 -3705.04442 0.00000 -2506.05395 0.00000 DYNA PRESS> 0.00000 -890.99955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 984.00000 -3776.41362 2042.66459 -5819.07821 299.37836 AVER PROP> 21.49506 -3756.63382 2102.00521 19.77979 2069.30137 AVER INTERN> 677.85918 931.37566 0.00000 375.04851 308.06769 AVER EXTERN> -1876.21937 -3707.88337 0.00000 -2527.32650 0.00000 AVER PRESS> 0.00000 -1379.53425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 984.00000 1.34709 25.06692 25.80358 3.67387 FLUC PROP> 0.23213 0.75231 24.42917 1.19447 774.39209 FLUC INTERN> 18.05897 22.44516 0.00000 11.88227 12.32618 FLUC EXTERN> 21.79643 20.14466 0.00000 8.07995 0.00000 FLUC PRESS> 0.00000 516.26139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.64948289E-03 1.64948289E-03 E AT STEP 0 : -3757.4594 -3757.4594 CORR. COEFFICIENT : 0.63294030 0.63294030 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 492000 984.00000 -3776.49029 2071.09350 -5847.58379 303.54497 DYNA PROP> 21.04131 -3762.49402 2128.45384 13.99627 1336.49932 DYNA INTERN> 645.88470 931.85701 0.00000 356.16154 316.95668 DYNA EXTERN> -1887.34535 -3705.04442 0.00000 -2506.05395 0.00000 DYNA PRESS> 0.00000 -890.99955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492000 UPDECI: Nonbond update at step 492020 UPDECI: Nonbond update at step 492040 UPDECI: Nonbond update at step 492060 UPDECI: Nonbond update at step 492080 DYNA> 492100 984.20000 -3775.39014 2025.97882 -5801.36896 296.93284 DYNA PROP> 21.60056 -3756.61605 2084.87704 18.77410 2287.76997 DYNA INTERN> 675.75961 901.95398 0.00000 394.39976 328.52697 DYNA EXTERN> -1842.33250 -3728.20649 0.00000 -2531.47028 0.00000 DYNA PRESS> 0.00000 -1525.17998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492100 UPDECI: Nonbond update at step 492120 UPDECI: Nonbond update at step 492140 UPDECI: Nonbond update at step 492160 UPDECI: Nonbond update at step 492180 DYNA> 492200 984.40000 -3776.02654 2018.56758 -5794.59412 295.84663 DYNA PROP> 21.57517 -3756.64954 2077.57367 19.37700 1962.59299 DYNA INTERN> 678.16024 965.23961 0.00000 390.51646 314.54421 DYNA EXTERN> -1883.71768 -3716.99163 0.00000 -2542.34532 0.00000 DYNA PRESS> 0.00000 -1308.39533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 492200 984.40000 -3776.02654 2018.56758 -5794.59412 295.84663 DYNA PROP> 21.57517 -3759.89614 2077.57367 16.13040 1962.59299 DYNA INTERN> 678.16024 965.23961 0.00000 390.51646 314.54421 DYNA EXTERN> -1883.71768 -3716.99163 0.00000 -2542.34532 0.00000 DYNA PRESS> 0.00000 -1308.39533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492200 UPDECI: Nonbond update at step 492220 UPDECI: Nonbond update at step 492240 UPDECI: Nonbond update at step 492260 UPDECI: Nonbond update at step 492280 DYNA> 492300 984.60000 -3778.18598 2070.55512 -5848.74110 303.46606 DYNA PROP> 21.14899 -3756.49449 2128.01180 21.69149 1616.58960 DYNA INTERN> 630.14533 962.51933 0.00000 361.68808 319.91527 DYNA EXTERN> -1878.32779 -3712.30989 0.00000 -2532.37143 0.00000 DYNA PRESS> 0.00000 -1077.72640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492300 UPDECI: Nonbond update at step 492320 UPDECI: Nonbond update at step 492340 UPDECI: Nonbond update at step 492360 UPDECI: Nonbond update at step 492380 DYNA> 492400 984.80000 -3773.98901 2009.09699 -5783.08600 294.45860 DYNA PROP> 21.47123 -3756.58492 2069.32011 17.40409 2617.11346 DYNA INTERN> 662.09632 947.40917 0.00000 386.58082 308.82722 DYNA EXTERN> -1879.60970 -3664.18486 0.00000 -2544.20497 0.00000 DYNA PRESS> 0.00000 -1744.74230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 492400 984.80000 -3773.98901 2009.09699 -5783.08600 294.45860 DYNA PROP> 21.47123 -3752.19491 2069.32011 21.79410 2617.11346 DYNA INTERN> 662.09632 947.40917 0.00000 386.58082 308.82722 DYNA EXTERN> -1879.60970 -3664.18486 0.00000 -2544.20497 0.00000 DYNA PRESS> 0.00000 -1744.74230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492400 UPDECI: Nonbond update at step 492420 UPDECI: Nonbond update at step 492440 UPDECI: Nonbond update at step 492460 UPDECI: Nonbond update at step 492480 DYNA> 492500 985.00000 -3776.51009 2049.97051 -5826.48060 300.44913 DYNA PROP> 21.36889 -3756.70109 2108.05062 19.80899 2097.52928 DYNA INTERN> 669.93303 917.26848 0.00000 360.35464 335.05715 DYNA EXTERN> -1867.40921 -3701.24512 0.00000 -2540.43957 0.00000 DYNA PRESS> 0.00000 -1398.35285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492500 UPDECI: Nonbond update at step 492520 UPDECI: Nonbond update at step 492540 UPDECI: Nonbond update at step 492560 UPDECI: Nonbond update at step 492580 DYNA> 492600 985.20000 -3775.79231 2042.34432 -5818.13662 299.33141 DYNA PROP> 21.52211 -3756.99426 2101.38094 18.79805 2796.96842 DYNA INTERN> 661.07836 966.66625 0.00000 399.76867 290.30046 DYNA EXTERN> -1879.20195 -3706.65335 0.00000 -2550.09506 0.00000 DYNA PRESS> 0.00000 -1864.64561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 492600 985.20000 -3775.79231 2042.34432 -5818.13662 299.33141 DYNA PROP> 21.52211 -3757.30034 2101.38094 18.49197 2796.96842 DYNA INTERN> 661.07836 966.66625 0.00000 399.76867 290.30046 DYNA EXTERN> -1879.20195 -3706.65335 0.00000 -2550.09506 0.00000 DYNA PRESS> 0.00000 -1864.64561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492600 UPDECI: Nonbond update at step 492620 UPDECI: Nonbond update at step 492640 UPDECI: Nonbond update at step 492660 UPDECI: Nonbond update at step 492680 DYNA> 492700 985.40000 -3776.07282 2035.47841 -5811.55123 298.32513 DYNA PROP> 21.56987 -3757.00711 2094.64205 19.06571 1245.47222 DYNA INTERN> 683.14966 934.88647 0.00000 366.85005 308.32312 DYNA EXTERN> -1854.61285 -3715.15791 0.00000 -2534.98978 0.00000 DYNA PRESS> 0.00000 -830.31482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492700 UPDECI: Nonbond update at step 492720 UPDECI: Nonbond update at step 492740 UPDECI: Nonbond update at step 492760 UPDECI: Nonbond update at step 492780 DYNA> 492800 985.60000 -3776.33795 2040.75600 -5817.09395 299.09863 DYNA PROP> 21.47561 -3756.83132 2099.87666 19.50663 2122.38672 DYNA INTERN> 671.47044 961.80352 0.00000 363.99686 311.26329 DYNA EXTERN> -1876.37366 -3710.56496 0.00000 -2538.68944 0.00000 DYNA PRESS> 0.00000 -1414.92448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 492800 985.60000 -3776.33795 2040.75600 -5817.09395 299.09863 DYNA PROP> 21.47561 -3762.60375 2099.87666 13.73420 2122.38672 DYNA INTERN> 671.47044 961.80352 0.00000 363.99686 311.26329 DYNA EXTERN> -1876.37366 -3710.56496 0.00000 -2538.68944 0.00000 DYNA PRESS> 0.00000 -1414.92448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492800 UPDECI: Nonbond update at step 492820 UPDECI: Nonbond update at step 492840 UPDECI: Nonbond update at step 492860 UPDECI: Nonbond update at step 492880 DYNA> 492900 985.80000 -3777.42078 2069.63657 -5847.05735 303.33144 DYNA PROP> 21.02918 -3756.09143 2126.82619 21.32935 2356.25724 DYNA INTERN> 659.55610 917.53453 0.00000 391.61933 281.62946 DYNA EXTERN> -1893.46774 -3667.46252 0.00000 -2536.46650 0.00000 DYNA PRESS> 0.00000 -1570.83816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 492900 UPDECI: Nonbond update at step 492920 UPDECI: Nonbond update at step 492940 UPDECI: Nonbond update at step 492960 UPDECI: Nonbond update at step 492980 DYNA> 493000 986.00000 -3775.47001 2001.09231 -5776.56233 293.28541 DYNA PROP> 21.37590 -3756.14409 2060.11513 19.32592 1227.80918 DYNA INTERN> 671.21129 951.75849 0.00000 377.87514 300.83208 DYNA EXTERN> -1824.80933 -3728.02217 0.00000 -2525.40783 0.00000 DYNA PRESS> 0.00000 -818.53945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 986.00000 -3776.11196 2039.38465 -5815.49661 298.89764 AVER PROP> 21.36549 -3756.55770 2098.04470 19.55426 2128.54803 AVER INTERN> 669.57053 936.99306 0.00000 380.22826 309.82713 AVER EXTERN> -1869.03181 -3705.89808 0.00000 -2537.18571 0.00000 AVER PRESS> 0.00000 -1419.03202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 986.00000 1.09559 25.34209 26.03397 3.71420 FLUC PROP> 0.20803 0.34845 24.72981 1.14224 737.74759 FLUC INTERN> 17.48898 22.78284 0.00000 15.33444 12.54241 FLUC EXTERN> 19.74132 18.87598 0.00000 7.91645 0.00000 FLUC PRESS> 0.00000 491.83173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.43904190E-04 -1.43904190E-04 E AT STEP 0 : -3756.4857 -3756.4857 CORR. COEFFICIENT : -0.11921716 -0.11921716 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 493000 986.00000 -3775.47001 2001.09231 -5776.56233 293.28541 DYNA PROP> 21.37590 -3755.50516 2060.11513 19.96486 1227.80918 DYNA INTERN> 671.21129 951.75849 0.00000 377.87514 300.83208 DYNA EXTERN> -1824.80933 -3728.02217 0.00000 -2525.40783 0.00000 DYNA PRESS> 0.00000 -818.53945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493000 UPDECI: Nonbond update at step 493020 UPDECI: Nonbond update at step 493040 UPDECI: Nonbond update at step 493060 UPDECI: Nonbond update at step 493080 DYNA> 493100 986.20000 -3777.37259 2113.70005 -5891.07264 309.78950 DYNA PROP> 20.97786 -3756.03144 2170.54443 21.34115 1559.66028 DYNA INTERN> 644.36251 926.18306 0.00000 373.20626 295.63034 DYNA EXTERN> -1851.33817 -3751.99306 0.00000 -2527.12357 0.00000 DYNA PRESS> 0.00000 -1039.77352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493100 UPDECI: Nonbond update at step 493120 UPDECI: Nonbond update at step 493140 UPDECI: Nonbond update at step 493160 UPDECI: Nonbond update at step 493180 DYNA> 493200 986.40000 -3776.15586 2062.14347 -5838.29933 302.23323 DYNA PROP> 21.34952 -3756.45184 2120.80603 19.70402 3060.62875 DYNA INTERN> 663.15657 898.12054 0.00000 384.57682 319.56845 DYNA EXTERN> -1849.35541 -3714.15365 0.00000 -2540.21265 0.00000 DYNA PRESS> 0.00000 -2040.41916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 493200 986.40000 -3776.15586 2062.14347 -5838.29933 302.23323 DYNA PROP> 21.34952 -3760.76187 2120.80603 15.39399 3060.62875 DYNA INTERN> 663.15657 898.12054 0.00000 384.57682 319.56845 DYNA EXTERN> -1849.35541 -3714.15365 0.00000 -2540.21265 0.00000 DYNA PRESS> 0.00000 -2040.41916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493200 UPDECI: Nonbond update at step 493220 UPDECI: Nonbond update at step 493240 UPDECI: Nonbond update at step 493260 UPDECI: Nonbond update at step 493280 DYNA> 493300 986.60000 -3775.04850 2061.11044 -5836.15894 302.08183 DYNA PROP> 21.57711 -3757.06118 2121.69950 17.98732 2640.11516 DYNA INTERN> 688.83679 959.75820 0.00000 370.79166 283.14258 DYNA EXTERN> -1879.82532 -3713.21403 0.00000 -2545.64881 0.00000 DYNA PRESS> 0.00000 -1760.07677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493300 UPDECI: Nonbond update at step 493320 UPDECI: Nonbond update at step 493340 UPDECI: Nonbond update at step 493360 UPDECI: Nonbond update at step 493380 DYNA> 493400 986.80000 -3776.01406 2011.03959 -5787.05366 294.74331 DYNA PROP> 21.61750 -3756.86624 2070.89043 19.14783 2363.96063 DYNA INTERN> 712.43644 948.01015 0.00000 383.51657 294.63557 DYNA EXTERN> -1887.22885 -3696.00012 0.00000 -2542.42341 0.00000 DYNA PRESS> 0.00000 -1575.97376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 493400 986.80000 -3776.01406 2011.03959 -5787.05366 294.74331 DYNA PROP> 21.61750 -3758.15143 2070.89043 17.86263 2363.96063 DYNA INTERN> 712.43644 948.01015 0.00000 383.51657 294.63557 DYNA EXTERN> -1887.22885 -3696.00012 0.00000 -2542.42341 0.00000 DYNA PRESS> 0.00000 -1575.97376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493400 UPDECI: Nonbond update at step 493420 UPDECI: Nonbond update at step 493440 UPDECI: Nonbond update at step 493460 UPDECI: Nonbond update at step 493480 DYNA> 493500 987.00000 -3777.95477 2066.32617 -5844.28094 302.84626 DYNA PROP> 21.03291 -3756.89959 2124.42349 21.05518 1720.39832 DYNA INTERN> 641.03167 945.38292 0.00000 369.87135 301.47930 DYNA EXTERN> -1835.81285 -3711.40542 0.00000 -2554.82790 0.00000 DYNA PRESS> 0.00000 -1146.93221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493500 UPDECI: Nonbond update at step 493520 UPDECI: Nonbond update at step 493540 UPDECI: Nonbond update at step 493560 UPDECI: Nonbond update at step 493580 DYNA> 493600 987.20000 -3776.07793 2029.55004 -5805.62797 297.45625 DYNA PROP> 21.34672 -3755.79275 2088.61329 20.28518 1926.76354 DYNA INTERN> 644.95516 976.89750 0.00000 376.13161 303.66571 DYNA EXTERN> -1848.15511 -3707.54377 0.00000 -2551.57907 0.00000 DYNA PRESS> 0.00000 -1284.50903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 493600 987.20000 -3776.07793 2029.55004 -5805.62797 297.45625 DYNA PROP> 21.34672 -3755.59682 2088.61329 20.48111 1926.76354 DYNA INTERN> 644.95516 976.89750 0.00000 376.13161 303.66571 DYNA EXTERN> -1848.15511 -3707.54377 0.00000 -2551.57907 0.00000 DYNA PRESS> 0.00000 -1284.50903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493600 UPDECI: Nonbond update at step 493620 UPDECI: Nonbond update at step 493640 UPDECI: Nonbond update at step 493660 UPDECI: Nonbond update at step 493680 DYNA> 493700 987.40000 -3775.82050 2046.38790 -5822.20840 299.92405 DYNA PROP> 21.28816 -3755.33891 2105.19160 20.48159 2718.58607 DYNA INTERN> 652.56252 936.09015 0.00000 379.74962 331.54096 DYNA EXTERN> -1884.81044 -3691.04607 0.00000 -2546.29515 0.00000 DYNA PRESS> 0.00000 -1812.39071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493700 UPDECI: Nonbond update at step 493720 UPDECI: Nonbond update at step 493740 UPDECI: Nonbond update at step 493760 UPDECI: Nonbond update at step 493780 DYNA> 493800 987.60000 -3774.35593 2036.55186 -5810.90779 298.48246 DYNA PROP> 21.62457 -3754.93159 2096.66760 19.42435 1582.01970 DYNA INTERN> 673.82853 969.22507 0.00000 375.62048 312.39471 DYNA EXTERN> -1874.51288 -3740.22777 0.00000 -2527.23593 0.00000 DYNA PRESS> 0.00000 -1054.67980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 493800 987.60000 -3774.35593 2036.55186 -5810.90779 298.48246 DYNA PROP> 21.62457 -3753.25670 2096.66760 21.09923 1582.01970 DYNA INTERN> 673.82853 969.22507 0.00000 375.62048 312.39471 DYNA EXTERN> -1874.51288 -3740.22777 0.00000 -2527.23593 0.00000 DYNA PRESS> 0.00000 -1054.67980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493800 UPDECI: Nonbond update at step 493820 UPDECI: Nonbond update at step 493840 UPDECI: Nonbond update at step 493860 UPDECI: Nonbond update at step 493880 DYNA> 493900 987.80000 -3776.24017 2004.09970 -5780.33987 293.72618 DYNA PROP> 21.15893 -3755.32705 2062.54458 20.91312 1890.60792 DYNA INTERN> 671.06686 931.58416 0.00000 382.00406 309.66861 DYNA EXTERN> -1835.16025 -3712.01420 0.00000 -2527.48912 0.00000 DYNA PRESS> 0.00000 -1260.40528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 493900 UPDECI: Nonbond update at step 493920 UPDECI: Nonbond update at step 493940 UPDECI: Nonbond update at step 493960 UPDECI: Nonbond update at step 493980 DYNA> 494000 988.00000 -3775.23547 1977.58358 -5752.81905 289.83991 DYNA PROP> 21.84229 -3756.82301 2038.55618 18.41246 1907.45043 DYNA INTERN> 664.43113 953.86009 0.00000 389.84101 344.03046 DYNA EXTERN> -1857.25346 -3690.67316 0.00000 -2557.05511 0.00000 DYNA PRESS> 0.00000 -1271.63362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 988.00000 -3775.76720 2034.16235 -5809.92955 298.13224 AVER PROP> 21.42861 -3756.01952 2093.40536 19.74768 2011.59577 AVER INTERN> 672.00735 939.59847 0.00000 381.13004 308.52223 AVER EXTERN> -1856.73432 -3714.07102 0.00000 -2540.38231 0.00000 AVER PRESS> 0.00000 -1341.06385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 988.00000 1.17458 27.10043 27.78319 3.97191 FLUC PROP> 0.20687 0.62050 26.43532 1.12063 678.10687 FLUC INTERN> 17.79360 22.53505 0.00000 12.21295 12.36317 FLUC EXTERN> 19.50975 20.75144 0.00000 9.84369 0.00000 FLUC PRESS> 0.00000 452.07125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08867817E-03 1.08867817E-03 E AT STEP 0 : -3756.5644 -3756.5644 CORR. COEFFICIENT : 0.50648153 0.50648153 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 494000 988.00000 -3775.23547 1977.58358 -5752.81905 289.83991 DYNA PROP> 21.84229 -3752.40752 2038.55618 22.82795 1907.45043 DYNA INTERN> 664.43113 953.86009 0.00000 389.84101 344.03046 DYNA EXTERN> -1857.25346 -3690.67316 0.00000 -2557.05511 0.00000 DYNA PRESS> 0.00000 -1271.63362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494000 UPDECI: Nonbond update at step 494020 UPDECI: Nonbond update at step 494040 UPDECI: Nonbond update at step 494060 UPDECI: Nonbond update at step 494080 DYNA> 494100 988.20000 -3777.61508 2025.70058 -5803.31567 296.89206 DYNA PROP> 21.35552 -3756.70503 2084.00096 20.91005 1522.84249 DYNA INTERN> 678.36855 923.95637 0.00000 368.26473 296.29593 DYNA EXTERN> -1833.68695 -3663.70999 0.00000 -2572.80430 0.00000 DYNA PRESS> 0.00000 -1015.22833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494100 UPDECI: Nonbond update at step 494120 UPDECI: Nonbond update at step 494140 UPDECI: Nonbond update at step 494160 UPDECI: Nonbond update at step 494180 DYNA> 494200 988.40000 -3776.57308 2046.91356 -5823.48663 300.00109 DYNA PROP> 21.55279 -3756.89833 2106.29279 19.67475 2962.19194 DYNA INTERN> 707.34503 930.39357 0.00000 358.20493 281.59284 DYNA EXTERN> -1847.98180 -3675.52907 0.00000 -2577.51213 0.00000 DYNA PRESS> 0.00000 -1974.79463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 494200 988.40000 -3776.57308 2046.91356 -5823.48663 300.00109 DYNA PROP> 21.55279 -3750.85877 2106.29279 25.71431 2962.19194 DYNA INTERN> 707.34503 930.39357 0.00000 358.20493 281.59284 DYNA EXTERN> -1847.98180 -3675.52907 0.00000 -2577.51213 0.00000 DYNA PRESS> 0.00000 -1974.79463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494200 UPDECI: Nonbond update at step 494220 UPDECI: Nonbond update at step 494240 UPDECI: Nonbond update at step 494260 UPDECI: Nonbond update at step 494280 DYNA> 494300 988.60000 -3775.51926 2009.53374 -5785.05301 294.52261 DYNA PROP> 21.47777 -3756.25029 2068.78458 19.26897 2576.59228 DYNA INTERN> 684.45212 950.54189 0.00000 356.92005 299.90252 DYNA EXTERN> -1837.27076 -3687.88332 0.00000 -2551.71551 0.00000 DYNA PRESS> 0.00000 -1717.72819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494300 UPDECI: Nonbond update at step 494320 UPDECI: Nonbond update at step 494340 UPDECI: Nonbond update at step 494360 UPDECI: Nonbond update at step 494380 DYNA> 494400 988.80000 -3774.35650 2048.57028 -5822.92678 300.24391 DYNA PROP> 21.51243 -3755.51595 2107.99639 18.84055 1425.73245 DYNA INTERN> 655.16491 945.07358 0.00000 381.21569 305.79290 DYNA EXTERN> -1856.11739 -3713.92869 0.00000 -2540.12778 0.00000 DYNA PRESS> 0.00000 -950.48830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 494400 988.80000 -3774.35650 2048.57028 -5822.92678 300.24391 DYNA PROP> 21.51243 -3761.76690 2107.99639 12.58960 1425.73245 DYNA INTERN> 655.16491 945.07358 0.00000 381.21569 305.79290 DYNA EXTERN> -1856.11739 -3713.92869 0.00000 -2540.12778 0.00000 DYNA PRESS> 0.00000 -950.48830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494400 UPDECI: Nonbond update at step 494420 UPDECI: Nonbond update at step 494440 UPDECI: Nonbond update at step 494460 UPDECI: Nonbond update at step 494480 DYNA> 494500 989.00000 -3773.98375 2043.39882 -5817.38257 299.48597 DYNA PROP> 21.51886 -3754.76931 2102.70711 19.21444 1346.47365 DYNA INTERN> 665.59495 930.93566 0.00000 375.70592 305.79175 DYNA EXTERN> -1880.01313 -3673.46806 0.00000 -2541.92966 0.00000 DYNA PRESS> 0.00000 -897.64910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494500 UPDECI: Nonbond update at step 494520 UPDECI: Nonbond update at step 494540 UPDECI: Nonbond update at step 494560 UPDECI: Nonbond update at step 494580 DYNA> 494600 989.20000 -3774.87058 2066.78361 -5841.65419 302.91330 DYNA PROP> 21.49488 -3754.80718 2126.01823 20.06340 4195.16540 DYNA INTERN> 679.97029 918.73323 0.00000 377.72147 297.49852 DYNA EXTERN> -1882.25944 -3687.92202 0.00000 -2545.39624 0.00000 DYNA PRESS> 0.00000 -2796.77693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 494600 989.20000 -3774.87058 2066.78361 -5841.65419 302.91330 DYNA PROP> 21.49488 -3743.61017 2126.01823 31.26041 4195.16540 DYNA INTERN> 679.97029 918.73323 0.00000 377.72147 297.49852 DYNA EXTERN> -1882.25944 -3687.92202 0.00000 -2545.39624 0.00000 DYNA PRESS> 0.00000 -2796.77693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494600 UPDECI: Nonbond update at step 494620 UPDECI: Nonbond update at step 494640 UPDECI: Nonbond update at step 494660 UPDECI: Nonbond update at step 494680 DYNA> 494700 989.40000 -3774.14466 2031.99009 -5806.13475 297.81387 DYNA PROP> 21.64490 -3754.96399 2091.80743 19.18067 782.68505 DYNA INTERN> 678.50040 929.80493 0.00000 376.27700 315.53604 DYNA EXTERN> -1854.92791 -3704.10688 0.00000 -2547.21834 0.00000 DYNA PRESS> 0.00000 -521.79003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494700 UPDECI: Nonbond update at step 494720 UPDECI: Nonbond update at step 494740 UPDECI: Nonbond update at step 494760 UPDECI: Nonbond update at step 494780 DYNA> 494800 989.60000 -3775.46631 2032.74949 -5808.21580 297.92517 DYNA PROP> 21.33545 -3755.35903 2092.05104 20.10728 1784.50184 DYNA INTERN> 672.96253 935.30890 0.00000 375.16486 313.81869 DYNA EXTERN> -1833.85261 -3712.86168 0.00000 -2558.75648 0.00000 DYNA PRESS> 0.00000 -1189.66789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 494800 989.60000 -3775.46631 2032.74949 -5808.21580 297.92517 DYNA PROP> 21.33545 -3756.69735 2092.05104 18.76896 1784.50184 DYNA INTERN> 672.96253 935.30890 0.00000 375.16486 313.81869 DYNA EXTERN> -1833.85261 -3712.86168 0.00000 -2558.75648 0.00000 DYNA PRESS> 0.00000 -1189.66789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494800 UPDECI: Nonbond update at step 494820 UPDECI: Nonbond update at step 494840 UPDECI: Nonbond update at step 494860 UPDECI: Nonbond update at step 494880 DYNA> 494900 989.80000 -3773.23634 2044.13106 -5817.36741 299.59328 DYNA PROP> 21.63105 -3754.79220 2104.32864 18.44415 2144.91085 DYNA INTERN> 670.44226 941.10361 0.00000 369.74832 312.62150 DYNA EXTERN> -1850.48108 -3710.52269 0.00000 -2550.27933 0.00000 DYNA PRESS> 0.00000 -1429.94057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 494900 UPDECI: Nonbond update at step 494920 UPDECI: Nonbond update at step 494940 UPDECI: Nonbond update at step 494960 UPDECI: Nonbond update at step 494980 DYNA> 495000 990.00000 -3773.81345 2066.20730 -5840.02075 302.82884 DYNA PROP> 21.63072 -3754.88876 2126.03081 18.92469 1569.50316 DYNA INTERN> 688.88254 952.39117 0.00000 364.92988 298.87933 DYNA EXTERN> -1873.25653 -3721.68347 0.00000 -2550.16369 0.00000 DYNA PRESS> 0.00000 -1046.33544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 990.00000 -3775.29890 2033.39427 -5808.69317 298.01967 AVER PROP> 21.43633 -3755.55007 2092.63650 19.74883 2185.57756 AVER INTERN> 674.04864 937.12874 0.00000 378.76981 309.50783 AVER EXTERN> -1859.58173 -3693.68014 0.00000 -2554.88631 0.00000 AVER PRESS> 0.00000 -1457.05170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 990.00000 1.41865 25.12699 25.60622 3.68268 FLUC PROP> 0.22688 0.88883 24.47752 1.20197 775.76491 FLUC INTERN> 17.97072 19.72100 0.00000 11.98387 12.27772 FLUC EXTERN> 17.05279 16.86866 0.00000 12.38814 0.00000 FLUC PRESS> 0.00000 517.17660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.58778991E-03 2.58778991E-03 E AT STEP 0 : -3756.8453 -3756.8453 CORR. COEFFICIENT : 0.84046472 0.84046472 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 495000 990.00000 -3773.81345 2066.20730 -5840.02075 302.82884 DYNA PROP> 21.63072 -3746.84698 2126.03081 26.96647 1569.50316 DYNA INTERN> 688.88254 952.39117 0.00000 364.92988 298.87933 DYNA EXTERN> -1873.25653 -3721.68347 0.00000 -2550.16369 0.00000 DYNA PRESS> 0.00000 -1046.33544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495000 UPDECI: Nonbond update at step 495020 UPDECI: Nonbond update at step 495040 UPDECI: Nonbond update at step 495060 UPDECI: Nonbond update at step 495080 DYNA> 495100 990.20000 -3774.31378 2079.75637 -5854.07015 304.81462 DYNA PROP> 21.38984 -3754.77508 2138.85350 19.53869 3263.98406 DYNA INTERN> 682.69397 927.01128 0.00000 369.95547 290.00603 DYNA EXTERN> -1844.26182 -3740.70347 0.00000 -2538.77161 0.00000 DYNA PRESS> 0.00000 -2175.98937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495100 UPDECI: Nonbond update at step 495120 UPDECI: Nonbond update at step 495140 UPDECI: Nonbond update at step 495160 UPDECI: Nonbond update at step 495180 DYNA> 495200 990.40000 -3773.69415 2024.59605 -5798.29020 296.73018 DYNA PROP> 21.45618 -3753.44285 2083.51530 20.25131 1784.01203 DYNA INTERN> 689.55311 948.85373 0.00000 378.80283 309.73078 DYNA EXTERN> -1886.10394 -3709.40612 0.00000 -2529.72058 0.00000 DYNA PRESS> 0.00000 -1189.34135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 495200 990.40000 -3773.69415 2024.59605 -5798.29020 296.73018 DYNA PROP> 21.45618 -3754.03912 2083.51530 19.65504 1784.01203 DYNA INTERN> 689.55311 948.85373 0.00000 378.80283 309.73078 DYNA EXTERN> -1886.10394 -3709.40612 0.00000 -2529.72058 0.00000 DYNA PRESS> 0.00000 -1189.34135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495200 UPDECI: Nonbond update at step 495220 UPDECI: Nonbond update at step 495240 UPDECI: Nonbond update at step 495260 UPDECI: Nonbond update at step 495280 DYNA> 495300 990.60000 -3771.22883 2016.25309 -5787.48191 295.50741 DYNA PROP> 21.73968 -3752.91580 2077.10377 18.31303 947.83309 DYNA INTERN> 667.47993 945.40369 0.00000 376.87463 322.38026 DYNA EXTERN> -1847.62565 -3729.09283 0.00000 -2522.90195 0.00000 DYNA PRESS> 0.00000 -631.88873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495300 UPDECI: Nonbond update at step 495320 UPDECI: Nonbond update at step 495340 UPDECI: Nonbond update at step 495360 UPDECI: Nonbond update at step 495380 DYNA> 495400 990.80000 -3775.85463 2086.53894 -5862.39357 305.80870 DYNA PROP> 21.08153 -3752.48993 2143.08875 23.36470 1759.95048 DYNA INTERN> 654.05179 949.24765 0.00000 378.99667 272.89912 DYNA EXTERN> -1894.48918 -3690.84543 0.00000 -2532.25421 0.00000 DYNA PRESS> 0.00000 -1173.30032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 495400 990.80000 -3775.85463 2086.53894 -5862.39357 305.80870 DYNA PROP> 21.08153 -3755.41953 2143.08875 20.43509 1759.95048 DYNA INTERN> 654.05179 949.24765 0.00000 378.99667 272.89912 DYNA EXTERN> -1894.48918 -3690.84543 0.00000 -2532.25421 0.00000 DYNA PRESS> 0.00000 -1173.30032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495400 UPDECI: Nonbond update at step 495420 UPDECI: Nonbond update at step 495440 UPDECI: Nonbond update at step 495460 UPDECI: Nonbond update at step 495480 DYNA> 495500 991.00000 -3772.98461 2036.70429 -5809.68891 298.50480 DYNA PROP> 21.34085 -3753.01471 2095.43049 19.96990 2381.77731 DYNA INTERN> 679.91531 930.19006 0.00000 370.15148 332.70506 DYNA EXTERN> -1869.02024 -3713.01966 0.00000 -2540.61091 0.00000 DYNA PRESS> 0.00000 -1587.85154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495500 UPDECI: Nonbond update at step 495520 UPDECI: Nonbond update at step 495540 UPDECI: Nonbond update at step 495560 UPDECI: Nonbond update at step 495580 DYNA> 495600 991.20000 -3772.58821 2056.16741 -5828.75562 301.35736 DYNA PROP> 21.46774 -3752.68860 2114.91853 19.89960 2398.87202 DYNA INTERN> 658.21236 934.93006 0.00000 374.26176 314.88248 DYNA EXTERN> -1855.12020 -3721.43059 0.00000 -2534.49149 0.00000 DYNA PRESS> 0.00000 -1599.24801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 495600 991.20000 -3772.58821 2056.16741 -5828.75562 301.35736 DYNA PROP> 21.46774 -3746.64364 2114.91853 25.94456 2398.87202 DYNA INTERN> 658.21236 934.93006 0.00000 374.26176 314.88248 DYNA EXTERN> -1855.12020 -3721.43059 0.00000 -2534.49149 0.00000 DYNA PRESS> 0.00000 -1599.24801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495600 UPDECI: Nonbond update at step 495620 UPDECI: Nonbond update at step 495640 UPDECI: Nonbond update at step 495660 UPDECI: Nonbond update at step 495680 DYNA> 495700 991.40000 -3773.03926 2038.18769 -5811.22696 298.72221 DYNA PROP> 21.23492 -3753.14718 2096.68231 19.89209 906.26801 DYNA INTERN> 668.03426 924.40595 0.00000 398.97629 308.47210 DYNA EXTERN> -1842.99035 -3723.82485 0.00000 -2544.30035 0.00000 DYNA PRESS> 0.00000 -604.17867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495700 UPDECI: Nonbond update at step 495720 UPDECI: Nonbond update at step 495740 UPDECI: Nonbond update at step 495760 UPDECI: Nonbond update at step 495780 DYNA> 495800 991.60000 -3770.92910 2003.95921 -5774.88831 293.70559 DYNA PROP> 21.52729 -3753.41553 2064.03164 17.51357 1361.58235 DYNA INTERN> 694.08886 931.50968 0.00000 393.87979 339.93982 DYNA EXTERN> -1855.28712 -3746.39444 0.00000 -2532.62489 0.00000 DYNA PRESS> 0.00000 -907.72157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 495800 991.60000 -3770.92910 2003.95921 -5774.88831 293.70559 DYNA PROP> 21.52729 -3752.90043 2064.03164 18.02867 1361.58235 DYNA INTERN> 694.08886 931.50968 0.00000 393.87979 339.93982 DYNA EXTERN> -1855.28712 -3746.39444 0.00000 -2532.62489 0.00000 DYNA PRESS> 0.00000 -907.72157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495800 UPDECI: Nonbond update at step 495820 UPDECI: Nonbond update at step 495840 UPDECI: Nonbond update at step 495860 UPDECI: Nonbond update at step 495880 DYNA> 495900 991.80000 -3772.99322 2050.07993 -5823.07315 300.46517 DYNA PROP> 21.40829 -3753.32299 2108.84054 19.67023 1707.62410 DYNA INTERN> 669.18719 933.76600 0.00000 400.67412 310.62166 DYNA EXTERN> -1849.34984 -3750.24350 0.00000 -2537.72877 0.00000 DYNA PRESS> 0.00000 -1138.41607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 495900 UPDECI: Nonbond update at step 495920 UPDECI: Nonbond update at step 495940 UPDECI: Nonbond update at step 495960 UPDECI: Nonbond update at step 495980 DYNA> 496000 992.00000 -3775.17163 2072.20319 -5847.37482 303.70761 DYNA PROP> 20.92260 -3753.17504 2128.89555 21.99659 2620.62494 DYNA INTERN> 649.83912 974.95330 0.00000 415.00143 293.36215 DYNA EXTERN> -1899.78911 -3742.09718 0.00000 -2538.64455 0.00000 DYNA PRESS> 0.00000 -1747.08329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 992.00000 -3773.09605 2047.64131 -5820.73736 300.10776 AVER PROP> 21.42160 -3753.40749 2106.71046 19.68856 2065.29624 AVER INTERN> 674.59362 938.95734 0.00000 381.46215 310.43750 AVER EXTERN> -1863.52202 -3725.79535 0.00000 -2536.87061 0.00000 AVER PRESS> 0.00000 -1376.86416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 992.00000 1.27769 25.37166 26.15384 3.71854 FLUC PROP> 0.22552 0.63675 24.66855 1.22196 723.39751 FLUC INTERN> 18.35542 22.31874 0.00000 14.01598 12.84795 FLUC EXTERN> 17.30029 18.96809 0.00000 7.51424 0.00000 FLUC PRESS> 0.00000 482.26501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.74229609E-04 8.74229609E-04 E AT STEP 0 : -3753.8450 -3753.8450 CORR. COEFFICIENT : 0.39633714 0.39633714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 496000 992.00000 -3775.17163 2072.20319 -5847.37482 303.70761 DYNA PROP> 20.92260 -3757.21422 2128.89555 17.95742 2620.62494 DYNA INTERN> 649.83912 974.95330 0.00000 415.00143 293.36215 DYNA EXTERN> -1899.78911 -3742.09718 0.00000 -2538.64455 0.00000 DYNA PRESS> 0.00000 -1747.08329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496000 UPDECI: Nonbond update at step 496020 UPDECI: Nonbond update at step 496040 UPDECI: Nonbond update at step 496060 UPDECI: Nonbond update at step 496080 DYNA> 496100 992.20000 -3772.57136 2047.08160 -5819.65296 300.02572 DYNA PROP> 21.30250 -3753.23126 2106.06224 19.34011 2692.18225 DYNA INTERN> 679.17756 916.16504 0.00000 391.05567 301.74590 DYNA EXTERN> -1863.63646 -3711.47951 0.00000 -2532.68116 0.00000 DYNA PRESS> 0.00000 -1794.78816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496100 UPDECI: Nonbond update at step 496120 UPDECI: Nonbond update at step 496140 UPDECI: Nonbond update at step 496160 UPDECI: Nonbond update at step 496180 DYNA> 496200 992.40000 -3770.22142 1973.50585 -5743.72726 289.24227 DYNA PROP> 21.90471 -3753.97014 2035.23322 16.25127 1763.93333 DYNA INTERN> 731.60652 943.38302 0.00000 376.50680 309.11685 DYNA EXTERN> -1859.58661 -3705.56735 0.00000 -2539.18649 0.00000 DYNA PRESS> 0.00000 -1175.95556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 496200 992.40000 -3770.22142 1973.50585 -5743.72726 289.24227 DYNA PROP> 21.90471 -3746.14279 2035.23322 24.07862 1763.93333 DYNA INTERN> 731.60652 943.38302 0.00000 376.50680 309.11685 DYNA EXTERN> -1859.58661 -3705.56735 0.00000 -2539.18649 0.00000 DYNA PRESS> 0.00000 -1175.95556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496200 UPDECI: Nonbond update at step 496220 UPDECI: Nonbond update at step 496240 UPDECI: Nonbond update at step 496260 UPDECI: Nonbond update at step 496280 DYNA> 496300 992.60000 -3774.44061 2048.37368 -5822.81429 300.21509 DYNA PROP> 21.37373 -3754.09890 2106.73470 20.34171 1789.93653 DYNA INTERN> 684.99360 930.16353 0.00000 390.89560 305.57309 DYNA EXTERN> -1875.90365 -3721.38086 0.00000 -2537.15560 0.00000 DYNA PRESS> 0.00000 -1193.29102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496300 UPDECI: Nonbond update at step 496320 UPDECI: Nonbond update at step 496340 UPDECI: Nonbond update at step 496360 UPDECI: Nonbond update at step 496380 DYNA> 496400 992.80000 -3773.14761 2039.78403 -5812.93164 298.95617 DYNA PROP> 21.26117 -3753.04509 2098.77925 20.10252 3216.31098 DYNA INTERN> 675.32201 968.94959 0.00000 386.59118 297.01561 DYNA EXTERN> -1876.47828 -3727.82629 0.00000 -2536.50547 0.00000 DYNA PRESS> 0.00000 -2144.20732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 496400 992.80000 -3773.14761 2039.78403 -5812.93164 298.95617 DYNA PROP> 21.26117 -3752.57683 2098.77925 20.57078 3216.31098 DYNA INTERN> 675.32201 968.94959 0.00000 386.59118 297.01561 DYNA EXTERN> -1876.47828 -3727.82629 0.00000 -2536.50547 0.00000 DYNA PRESS> 0.00000 -2144.20732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496400 UPDECI: Nonbond update at step 496420 UPDECI: Nonbond update at step 496440 UPDECI: Nonbond update at step 496460 UPDECI: Nonbond update at step 496480 DYNA> 496500 993.00000 -3772.90554 2045.26821 -5818.17376 299.75995 DYNA PROP> 21.14444 -3753.00859 2103.47916 19.89695 1443.53723 DYNA INTERN> 654.03673 947.19961 0.00000 372.91035 303.65456 DYNA EXTERN> -1858.94207 -3691.53664 0.00000 -2545.49630 0.00000 DYNA PRESS> 0.00000 -962.35815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496500 UPDECI: Nonbond update at step 496520 UPDECI: Nonbond update at step 496540 UPDECI: Nonbond update at step 496560 UPDECI: Nonbond update at step 496580 DYNA> 496600 993.20000 -3773.22774 2026.83642 -5800.06416 297.05854 DYNA PROP> 21.07278 -3753.07566 2084.46458 20.15208 3147.09093 DYNA INTERN> 672.03763 939.67494 0.00000 362.77214 311.02906 DYNA EXTERN> -1828.95417 -3704.36870 0.00000 -2552.25506 0.00000 DYNA PRESS> 0.00000 -2098.06062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 496600 993.20000 -3773.22774 2026.83642 -5800.06416 297.05854 DYNA PROP> 21.07278 -3755.15166 2084.46458 18.07608 3147.09093 DYNA INTERN> 672.03763 939.67494 0.00000 362.77214 311.02906 DYNA EXTERN> -1828.95417 -3704.36870 0.00000 -2552.25506 0.00000 DYNA PRESS> 0.00000 -2098.06062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496600 UPDECI: Nonbond update at step 496620 UPDECI: Nonbond update at step 496640 UPDECI: Nonbond update at step 496660 UPDECI: Nonbond update at step 496680 DYNA> 496700 993.40000 -3773.22347 2004.28302 -5777.50650 293.75305 DYNA PROP> 21.27812 -3753.61730 2062.53661 19.60617 2677.20463 DYNA INTERN> 670.73343 938.20860 0.00000 379.91910 299.34810 DYNA EXTERN> -1830.42121 -3666.10409 0.00000 -2569.19044 0.00000 DYNA PRESS> 0.00000 -1784.80308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496700 UPDECI: Nonbond update at step 496720 UPDECI: Nonbond update at step 496740 UPDECI: Nonbond update at step 496760 UPDECI: Nonbond update at step 496780 DYNA> 496800 993.60000 -3771.49415 2036.01906 -5807.51321 298.40437 DYNA PROP> 21.61873 -3753.64260 2095.66943 17.85155 1258.27149 DYNA INTERN> 690.63723 900.19596 0.00000 384.91503 300.53150 DYNA EXTERN> -1845.15833 -3681.83245 0.00000 -2556.80215 0.00000 DYNA PRESS> 0.00000 -838.84766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 496800 993.60000 -3771.49415 2036.01906 -5807.51321 298.40437 DYNA PROP> 21.61873 -3755.67079 2095.66943 15.82336 1258.27149 DYNA INTERN> 690.63723 900.19596 0.00000 384.91503 300.53150 DYNA EXTERN> -1845.15833 -3681.83245 0.00000 -2556.80215 0.00000 DYNA PRESS> 0.00000 -838.84766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496800 UPDECI: Nonbond update at step 496820 UPDECI: Nonbond update at step 496840 UPDECI: Nonbond update at step 496860 UPDECI: Nonbond update at step 496880 DYNA> 496900 993.80000 -3773.82989 2021.70524 -5795.53512 296.30650 DYNA PROP> 21.09549 -3752.98495 2079.21309 20.84494 1920.75508 DYNA INTERN> 628.68457 963.22098 0.00000 389.70958 319.80759 DYNA EXTERN> -1830.65135 -3723.22888 0.00000 -2543.07762 0.00000 DYNA PRESS> 0.00000 -1280.50339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 496900 UPDECI: Nonbond update at step 496920 UPDECI: Nonbond update at step 496940 UPDECI: Nonbond update at step 496960 UPDECI: Nonbond update at step 496980 DYNA> 497000 994.00000 -3771.41465 2036.89668 -5808.31133 298.53299 DYNA PROP> 21.53161 -3752.51670 2096.11639 18.89795 1166.35557 DYNA INTERN> 680.11438 939.92215 0.00000 360.71077 311.54678 DYNA EXTERN> -1837.10273 -3716.42865 0.00000 -2547.07403 0.00000 DYNA PRESS> 0.00000 -777.57038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 994.00000 -3772.82217 2042.51777 -5815.33995 299.35684 AVER PROP> 21.35915 -3753.25684 2101.22790 19.56533 2122.90646 AVER INTERN> 671.22215 940.25174 0.00000 379.44617 306.33568 AVER EXTERN> -1856.11785 -3710.93490 0.00000 -2545.54293 0.00000 AVER PRESS> 0.00000 -1415.27098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 994.00000 1.13987 25.50324 26.17705 3.73782 FLUC PROP> 0.22060 0.40371 25.00703 1.15206 814.54156 FLUC INTERN> 17.46511 20.68536 0.00000 14.09734 12.53717 FLUC EXTERN> 22.29433 26.95094 0.00000 12.19246 0.00000 FLUC PRESS> 0.00000 543.02770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.12025023E-04 7.12025023E-04 E AT STEP 0 : -3753.6132 -3753.6132 CORR. COEFFICIENT : 0.50913695 0.50913695 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 497000 994.00000 -3771.41465 2036.89668 -5808.31133 298.53299 DYNA PROP> 21.53161 -3760.45620 2096.11639 10.95846 1166.35557 DYNA INTERN> 680.11438 939.92215 0.00000 360.71077 311.54678 DYNA EXTERN> -1837.10273 -3716.42865 0.00000 -2547.07403 0.00000 DYNA PRESS> 0.00000 -777.57038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497000 UPDECI: Nonbond update at step 497020 UPDECI: Nonbond update at step 497040 UPDECI: Nonbond update at step 497060 UPDECI: Nonbond update at step 497080 DYNA> 497100 994.20000 -3771.60672 2067.56544 -5839.17216 303.02789 DYNA PROP> 21.31121 -3752.12779 2126.74051 19.47893 4463.00926 DYNA INTERN> 674.40178 955.71755 0.00000 373.14851 300.80699 DYNA EXTERN> -1869.53003 -3734.27795 0.00000 -2539.43901 0.00000 DYNA PRESS> 0.00000 -2975.33951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497100 UPDECI: Nonbond update at step 497120 UPDECI: Nonbond update at step 497140 UPDECI: Nonbond update at step 497160 UPDECI: Nonbond update at step 497180 DYNA> 497200 994.40000 -3770.79620 2035.86262 -5806.65882 298.38144 DYNA PROP> 21.33947 -3751.58439 2094.78199 19.21181 398.09105 DYNA INTERN> 672.02924 976.81310 0.00000 355.99785 313.49751 DYNA EXTERN> -1859.78543 -3743.67660 0.00000 -2521.53449 0.00000 DYNA PRESS> 0.00000 -265.39403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 497200 994.40000 -3770.79620 2035.86262 -5806.65882 298.38144 DYNA PROP> 21.33947 -3748.65756 2094.78199 22.13864 398.09105 DYNA INTERN> 672.02924 976.81310 0.00000 355.99785 313.49751 DYNA EXTERN> -1859.78543 -3743.67660 0.00000 -2521.53449 0.00000 DYNA PRESS> 0.00000 -265.39403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497200 UPDECI: Nonbond update at step 497220 UPDECI: Nonbond update at step 497240 UPDECI: Nonbond update at step 497260 UPDECI: Nonbond update at step 497280 DYNA> 497300 994.60000 -3771.48723 2033.36306 -5804.85029 298.01510 DYNA PROP> 21.34436 -3751.84232 2091.69619 19.64490 2599.14404 DYNA INTERN> 665.43669 943.22931 0.00000 394.22766 306.06373 DYNA EXTERN> -1855.67840 -3742.39616 0.00000 -2515.73312 0.00000 DYNA PRESS> 0.00000 -1732.76270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497300 UPDECI: Nonbond update at step 497320 UPDECI: Nonbond update at step 497340 UPDECI: Nonbond update at step 497360 UPDECI: Nonbond update at step 497380 DYNA> 497400 994.80000 -3771.75645 2077.01843 -5848.77488 304.41334 DYNA PROP> 21.08288 -3751.39466 2134.22008 20.36179 2815.26525 DYNA INTERN> 661.69387 939.52883 0.00000 366.18550 308.08110 DYNA EXTERN> -1852.56079 -3742.31860 0.00000 -2529.38479 0.00000 DYNA PRESS> 0.00000 -1876.84350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 497400 994.80000 -3771.75645 2077.01843 -5848.77488 304.41334 DYNA PROP> 21.08288 -3752.87920 2134.22008 18.87725 2815.26525 DYNA INTERN> 661.69387 939.52883 0.00000 366.18550 308.08110 DYNA EXTERN> -1852.56079 -3742.31860 0.00000 -2529.38479 0.00000 DYNA PRESS> 0.00000 -1876.84350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497400 UPDECI: Nonbond update at step 497420 UPDECI: Nonbond update at step 497440 UPDECI: Nonbond update at step 497460 UPDECI: Nonbond update at step 497480 DYNA> 497500 995.00000 -3771.48841 2057.95286 -5829.44127 301.61904 DYNA PROP> 21.14404 -3751.13025 2115.77376 20.35816 310.84030 DYNA INTERN> 666.06014 962.22858 0.00000 354.30223 309.75595 DYNA EXTERN> -1846.79989 -3752.96342 0.00000 -2522.02487 0.00000 DYNA PRESS> 0.00000 -207.22687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497500 UPDECI: Nonbond update at step 497520 UPDECI: Nonbond update at step 497540 UPDECI: Nonbond update at step 497560 UPDECI: Nonbond update at step 497580 DYNA> 497600 995.20000 -3770.48711 2085.84844 -5856.33555 305.70749 DYNA PROP> 21.45342 -3751.41298 2145.29368 19.07413 3248.67737 DYNA INTERN> 691.54282 936.12518 0.00000 371.29933 303.08329 DYNA EXTERN> -1879.18729 -3745.17485 0.00000 -2534.02404 0.00000 DYNA PRESS> 0.00000 -2165.78491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99274 OLD TEMPERATURE - 305.7075 NEW TEMPERATURE - 301.2863 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 52.807125 VELOCITY : -1.20152548E-13 -3.28366640E-14 2.05224304E-04 ANGULAR MOMENTUM : 0.64666155 -26.912975 1.72603299E-09 KINETIC ENERGY : 5.96803865E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 497600 995.20000 -3800.65368 2055.68187 -5856.33555 301.28620 DYNA PROP> 21.45342 -3780.84411 2115.11816 19.80957 3244.86410 DYNA INTERN> 691.54282 936.12518 0.00000 371.29933 303.08329 DYNA EXTERN> -1879.18729 -3745.17485 0.00000 -2534.02404 0.00000 DYNA PRESS> 0.00000 -2163.24273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497600 UPDECI: Nonbond update at step 497620 UPDECI: Nonbond update at step 497640 UPDECI: Nonbond update at step 497660 UPDECI: Nonbond update at step 497680 DYNA> 497700 995.40000 -3800.95175 2040.39459 -5841.34635 299.04566 DYNA PROP> 21.03393 -3782.43183 2099.04902 18.51992 1962.63244 DYNA INTERN> 653.37516 961.09484 0.00000 362.18321 323.81692 DYNA EXTERN> -1897.29279 -3698.93998 0.00000 -2545.58371 0.00000 DYNA PRESS> 0.00000 -1308.42163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497700 UPDECI: Nonbond update at step 497720 UPDECI: Nonbond update at step 497740 UPDECI: Nonbond update at step 497760 UPDECI: Nonbond update at step 497780 DYNA> 497800 995.60000 -3801.07222 1999.68691 -5800.75913 293.07943 DYNA PROP> 21.09640 -3782.03428 2057.59312 19.03794 1378.35936 DYNA INTERN> 625.76054 982.82332 0.00000 388.85044 308.49557 DYNA EXTERN> -1833.57542 -3726.12149 0.00000 -2546.99209 0.00000 DYNA PRESS> 0.00000 -918.90624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 497800 995.60000 -3801.07222 1999.68691 -5800.75913 293.07943 DYNA PROP> 21.09640 -3784.00609 2057.59312 17.06613 1378.35936 DYNA INTERN> 625.76054 982.82332 0.00000 388.85044 308.49557 DYNA EXTERN> -1833.57542 -3726.12149 0.00000 -2546.99209 0.00000 DYNA PRESS> 0.00000 -918.90624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497800 UPDECI: Nonbond update at step 497820 UPDECI: Nonbond update at step 497840 UPDECI: Nonbond update at step 497860 UPDECI: Nonbond update at step 497880 DYNA> 497900 995.80000 -3801.02401 2003.35911 -5804.38312 293.61764 DYNA PROP> 21.35696 -3782.66201 2062.00952 18.36200 3732.44048 DYNA INTERN> 694.50588 938.74890 0.00000 380.52734 302.02416 DYNA EXTERN> -1870.52298 -3707.80990 0.00000 -2541.85651 0.00000 DYNA PRESS> 0.00000 -2488.29365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 497900 UPDECI: Nonbond update at step 497920 UPDECI: Nonbond update at step 497940 UPDECI: Nonbond update at step 497960 UPDECI: Nonbond update at step 497980 DYNA> 498000 996.00000 -3800.85188 2022.57624 -5823.42812 296.43415 DYNA PROP> 21.41681 -3782.43389 2080.72967 18.41799 1450.95619 DYNA INTERN> 667.95281 964.91649 0.00000 363.10141 259.97144 DYNA EXTERN> -1828.06537 -3722.80016 0.00000 -2528.50474 0.00000 DYNA PRESS> 0.00000 -967.30413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 996.00000 -3783.37013 2046.29319 -5829.66332 299.91017 AVER PROP> 21.26568 -3763.90647 2104.67743 19.46367 2146.32344 AVER INTERN> 670.35760 944.99995 0.00000 372.82598 307.87695 AVER EXTERN> -1855.93310 -3736.72560 0.00000 -2533.06510 0.00000 AVER PRESS> 0.00000 -1430.88229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 996.00000 14.91392 27.72055 25.61762 4.06280 FLUC PROP> 0.22155 14.99112 27.34711 1.11269 871.17850 FLUC INTERN> 17.60296 20.89608 0.00000 13.26213 13.60028 FLUC EXTERN> 17.59794 19.88485 0.00000 10.73352 0.00000 FLUC PRESS> 0.00000 580.78566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.38898181E-02 -4.38898181E-02 E AT STEP 0 : -3741.9396 -3741.9396 CORR. COEFFICIENT : -0.84515964 -0.84515964 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 498000 996.00000 -3800.85188 2022.57624 -5823.42812 296.43415 DYNA PROP> 21.41681 -3783.84365 2080.72967 17.00823 1450.95619 DYNA INTERN> 667.95281 964.91649 0.00000 363.10141 259.97144 DYNA EXTERN> -1828.06537 -3722.80016 0.00000 -2528.50474 0.00000 DYNA PRESS> 0.00000 -967.30413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498000 UPDECI: Nonbond update at step 498020 UPDECI: Nonbond update at step 498040 UPDECI: Nonbond update at step 498060 UPDECI: Nonbond update at step 498080 DYNA> 498100 996.20000 -3799.75924 2056.62137 -5856.38061 301.42390 DYNA PROP> 21.04407 -3781.05820 2114.67313 18.70103 673.96819 DYNA INTERN> 622.86053 955.25214 0.00000 361.30457 304.34755 DYNA EXTERN> -1850.72202 -3733.70666 0.00000 -2515.71673 0.00000 DYNA PRESS> 0.00000 -449.31212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498100 UPDECI: Nonbond update at step 498120 UPDECI: Nonbond update at step 498140 UPDECI: Nonbond update at step 498160 UPDECI: Nonbond update at step 498180 DYNA> 498200 996.40000 -3801.83528 2026.99150 -5828.82678 297.08126 DYNA PROP> 20.73068 -3780.64694 2082.47913 21.18834 2883.65958 DYNA INTERN> 640.69692 939.29946 0.00000 387.89151 315.20093 DYNA EXTERN> -1870.56432 -3717.24917 0.00000 -2524.10210 0.00000 DYNA PRESS> 0.00000 -1922.43972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 498200 996.40000 -3801.83528 2026.99150 -5828.82678 297.08126 DYNA PROP> 20.73068 -3784.22711 2082.47913 17.60816 2883.65958 DYNA INTERN> 640.69692 939.29946 0.00000 387.89151 315.20093 DYNA EXTERN> -1870.56432 -3717.24917 0.00000 -2524.10210 0.00000 DYNA PRESS> 0.00000 -1922.43972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498200 UPDECI: Nonbond update at step 498220 UPDECI: Nonbond update at step 498240 UPDECI: Nonbond update at step 498260 UPDECI: Nonbond update at step 498280 DYNA> 498300 996.60000 -3802.22098 2065.15146 -5867.37244 302.67409 DYNA PROP> 20.58291 -3780.86732 2120.54758 21.35366 1526.33062 DYNA INTERN> 630.20094 926.43315 0.00000 386.53738 286.74904 DYNA EXTERN> -1846.68766 -3730.82731 0.00000 -2519.77798 0.00000 DYNA PRESS> 0.00000 -1017.55374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498300 UPDECI: Nonbond update at step 498320 UPDECI: Nonbond update at step 498340 UPDECI: Nonbond update at step 498360 UPDECI: Nonbond update at step 498380 DYNA> 498400 996.80000 -3800.54615 2038.64348 -5839.18963 298.78901 DYNA PROP> 20.81684 -3780.71403 2095.03577 19.83212 1861.93674 DYNA INTERN> 659.49606 951.62357 0.00000 381.12068 285.20167 DYNA EXTERN> -1866.83119 -3703.84708 0.00000 -2545.95333 0.00000 DYNA PRESS> 0.00000 -1241.29116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 498400 996.80000 -3800.54615 2038.64348 -5839.18963 298.78901 DYNA PROP> 20.81684 -3782.41530 2095.03577 18.13085 1861.93674 DYNA INTERN> 659.49606 951.62357 0.00000 381.12068 285.20167 DYNA EXTERN> -1866.83119 -3703.84708 0.00000 -2545.95333 0.00000 DYNA PRESS> 0.00000 -1241.29116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498400 UPDECI: Nonbond update at step 498420 UPDECI: Nonbond update at step 498440 UPDECI: Nonbond update at step 498460 UPDECI: Nonbond update at step 498480 DYNA> 498500 997.00000 -3797.86728 2021.43630 -5819.30358 296.26708 DYNA PROP> 21.44912 -3780.09573 2080.18633 17.77155 2439.80079 DYNA INTERN> 686.63394 941.10192 0.00000 381.19359 297.52444 DYNA EXTERN> -1875.02197 -3725.68811 0.00000 -2525.04740 0.00000 DYNA PRESS> 0.00000 -1626.53386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498500 UPDECI: Nonbond update at step 498520 UPDECI: Nonbond update at step 498540 UPDECI: Nonbond update at step 498560 UPDECI: Nonbond update at step 498580 DYNA> 498600 997.20000 -3798.18084 1981.56631 -5779.74715 290.42363 DYNA PROP> 21.46876 -3779.84035 2040.68636 18.34049 3365.98869 DYNA INTERN> 685.91399 970.48592 0.00000 378.33679 303.07467 DYNA EXTERN> -1889.57206 -3702.01342 0.00000 -2525.97304 0.00000 DYNA PRESS> 0.00000 -2243.99246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 498600 997.20000 -3798.18084 1981.56631 -5779.74715 290.42363 DYNA PROP> 21.46876 -3773.00832 2040.68636 25.17252 3365.98869 DYNA INTERN> 685.91399 970.48592 0.00000 378.33679 303.07467 DYNA EXTERN> -1889.57206 -3702.01342 0.00000 -2525.97304 0.00000 DYNA PRESS> 0.00000 -2243.99246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498600 UPDECI: Nonbond update at step 498620 UPDECI: Nonbond update at step 498640 UPDECI: Nonbond update at step 498660 UPDECI: Nonbond update at step 498680 DYNA> 498700 997.40000 -3798.23868 1996.89632 -5795.13500 292.67044 DYNA PROP> 21.30493 -3779.49710 2055.72163 18.74158 2252.23764 DYNA INTERN> 662.83976 959.82371 0.00000 376.58485 311.67243 DYNA EXTERN> -1846.80332 -3733.55131 0.00000 -2525.70112 0.00000 DYNA PRESS> 0.00000 -1501.49176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498700 UPDECI: Nonbond update at step 498720 UPDECI: Nonbond update at step 498740 UPDECI: Nonbond update at step 498760 UPDECI: Nonbond update at step 498780 DYNA> 498800 997.60000 -3799.37800 2008.63530 -5808.01330 294.39093 DYNA PROP> 21.14380 -3779.40653 2065.98242 19.97146 2810.88179 DYNA INTERN> 671.05257 981.37180 0.00000 373.92100 313.43227 DYNA EXTERN> -1891.97410 -3742.89442 0.00000 -2512.92243 0.00000 DYNA PRESS> 0.00000 -1873.92120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 498800 997.60000 -3799.37800 2008.63530 -5808.01330 294.39093 DYNA PROP> 21.14380 -3780.93193 2065.98242 18.44607 2810.88179 DYNA INTERN> 671.05257 981.37180 0.00000 373.92100 313.43227 DYNA EXTERN> -1891.97410 -3742.89442 0.00000 -2512.92243 0.00000 DYNA PRESS> 0.00000 -1873.92120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498800 UPDECI: Nonbond update at step 498820 UPDECI: Nonbond update at step 498840 UPDECI: Nonbond update at step 498860 UPDECI: Nonbond update at step 498880 DYNA> 498900 997.80000 -3797.41709 2043.19193 -5840.60902 299.45564 DYNA PROP> 21.67620 -3779.45830 2102.70470 17.95879 3498.65773 DYNA INTERN> 713.09504 910.53403 0.00000 378.50465 290.27895 DYNA EXTERN> -1907.19547 -3715.01739 0.00000 -2510.80883 0.00000 DYNA PRESS> 0.00000 -2332.43848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 498900 UPDECI: Nonbond update at step 498920 UPDECI: Nonbond update at step 498940 UPDECI: Nonbond update at step 498960 UPDECI: Nonbond update at step 498980 DYNA> 499000 998.00000 -3797.94296 1983.92635 -5781.86931 290.76952 DYNA PROP> 21.44632 -3779.46119 2042.96276 18.48176 2916.24014 DYNA INTERN> 655.38522 977.70743 0.00000 374.78549 321.02153 DYNA EXTERN> -1836.74879 -3760.87477 0.00000 -2513.14543 0.00000 DYNA PRESS> 0.00000 -1944.16009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 998.00000 -3799.51051 2031.48470 -5830.99522 297.73980 AVER PROP> 21.13905 -3780.25793 2089.25175 19.25258 2063.81251 AVER INTERN> 661.39923 948.18960 0.00000 381.85078 301.32406 AVER EXTERN> -1875.05693 -3725.97452 0.00000 -2522.72744 0.00000 AVER PRESS> 0.00000 -1375.87501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 998.00000 1.38666 24.91792 25.68738 3.65204 FLUC PROP> 0.24916 0.80404 24.20167 1.31253 799.48468 FLUC INTERN> 19.05474 20.41307 0.00000 13.61735 11.87458 FLUC EXTERN> 18.72347 19.44072 0.00000 9.19623 0.00000 FLUC PRESS> 0.00000 532.98979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.57359642E-03 2.57359642E-03 E AT STEP 0 : -3781.5460 -3781.5460 CORR. COEFFICIENT : 0.92399764 0.92399764 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 499000 998.00000 -3797.94296 1983.92635 -5781.86931 290.76952 DYNA PROP> 21.44632 -3786.16551 2042.96276 11.77744 2916.24014 DYNA INTERN> 655.38522 977.70743 0.00000 374.78549 321.02153 DYNA EXTERN> -1836.74879 -3760.87477 0.00000 -2513.14543 0.00000 DYNA PRESS> 0.00000 -1944.16009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499000 UPDECI: Nonbond update at step 499020 UPDECI: Nonbond update at step 499040 UPDECI: Nonbond update at step 499060 UPDECI: Nonbond update at step 499080 DYNA> 499100 998.20000 -3800.13445 2043.67295 -5843.80740 299.52614 DYNA PROP> 21.04082 -3779.10185 2100.81259 21.03260 2281.80667 DYNA INTERN> 656.56407 934.98034 0.00000 378.67813 309.31890 DYNA EXTERN> -1847.37634 -3758.65975 0.00000 -2517.31275 0.00000 DYNA PRESS> 0.00000 -1521.20445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499100 UPDECI: Nonbond update at step 499120 UPDECI: Nonbond update at step 499140 UPDECI: Nonbond update at step 499160 UPDECI: Nonbond update at step 499180 DYNA> 499200 998.40000 -3796.26712 1997.57300 -5793.84012 292.76961 DYNA PROP> 21.65859 -3779.26544 2058.14577 17.00168 1828.01141 DYNA INTERN> 686.64511 961.58236 0.00000 398.79345 299.76592 DYNA EXTERN> -1904.36938 -3719.09716 0.00000 -2517.16043 0.00000 DYNA PRESS> 0.00000 -1218.67427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 499200 998.40000 -3796.26712 1997.57300 -5793.84012 292.76961 DYNA PROP> 21.65859 -3773.15637 2058.14577 23.11075 1828.01141 DYNA INTERN> 686.64511 961.58236 0.00000 398.79345 299.76592 DYNA EXTERN> -1904.36938 -3719.09716 0.00000 -2517.16043 0.00000 DYNA PRESS> 0.00000 -1218.67427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499200 UPDECI: Nonbond update at step 499220 UPDECI: Nonbond update at step 499240 UPDECI: Nonbond update at step 499260 UPDECI: Nonbond update at step 499280 DYNA> 499300 998.60000 -3800.40021 2070.22919 -5870.62940 303.41830 DYNA PROP> 20.69677 -3779.02879 2126.42563 21.37142 1315.27030 DYNA INTERN> 645.31673 922.34083 0.00000 391.31250 287.66946 DYNA EXTERN> -1870.20630 -3732.04741 0.00000 -2515.01521 0.00000 DYNA PRESS> 0.00000 -876.84687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499300 UPDECI: Nonbond update at step 499320 UPDECI: Nonbond update at step 499340 UPDECI: Nonbond update at step 499360 UPDECI: Nonbond update at step 499380 DYNA> 499400 998.80000 -3797.47257 2047.38598 -5844.85854 300.07033 DYNA PROP> 21.19575 -3778.73271 2106.42516 18.73986 2443.66536 DYNA INTERN> 674.55385 982.00666 0.00000 372.89062 281.29673 DYNA EXTERN> -1887.92030 -3747.76294 0.00000 -2519.92317 0.00000 DYNA PRESS> 0.00000 -1629.11024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 499400 998.80000 -3797.47257 2047.38598 -5844.85854 300.07033 DYNA PROP> 21.19575 -3778.52447 2106.42516 18.94810 2443.66536 DYNA INTERN> 674.55385 982.00666 0.00000 372.89062 281.29673 DYNA EXTERN> -1887.92030 -3747.76294 0.00000 -2519.92317 0.00000 DYNA PRESS> 0.00000 -1629.11024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499400 UPDECI: Nonbond update at step 499420 UPDECI: Nonbond update at step 499440 UPDECI: Nonbond update at step 499460 UPDECI: Nonbond update at step 499480 DYNA> 499500 999.00000 -3797.07334 2018.95148 -5816.02482 295.90290 DYNA PROP> 21.38940 -3778.95745 2078.40534 18.11589 1291.31941 DYNA INTERN> 673.81537 904.44194 0.00000 393.76473 296.03649 DYNA EXTERN> -1842.38334 -3719.21917 0.00000 -2522.48084 0.00000 DYNA PRESS> 0.00000 -860.87961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499500 UPDECI: Nonbond update at step 499520 UPDECI: Nonbond update at step 499540 UPDECI: Nonbond update at step 499560 UPDECI: Nonbond update at step 499580 DYNA> 499600 999.20000 -3799.97128 2023.23470 -5823.20598 296.53066 DYNA PROP> 21.24936 -3779.04918 2081.04708 20.92209 1727.38223 DYNA INTERN> 670.00440 932.53626 0.00000 405.20985 296.25261 DYNA EXTERN> -1872.43533 -3720.69199 0.00000 -2534.08177 0.00000 DYNA PRESS> 0.00000 -1151.58816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 499600 999.20000 -3799.97128 2023.23470 -5823.20598 296.53066 DYNA PROP> 21.24936 -3771.38653 2081.04708 28.58475 1727.38223 DYNA INTERN> 670.00440 932.53626 0.00000 405.20985 296.25261 DYNA EXTERN> -1872.43533 -3720.69199 0.00000 -2534.08177 0.00000 DYNA PRESS> 0.00000 -1151.58816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499600 UPDECI: Nonbond update at step 499620 UPDECI: Nonbond update at step 499640 UPDECI: Nonbond update at step 499660 UPDECI: Nonbond update at step 499680 DYNA> 499700 999.40000 -3799.73653 2059.75940 -5859.49593 301.88382 DYNA PROP> 20.95258 -3779.60551 2117.55829 20.13101 3317.91530 DYNA INTERN> 642.17701 927.41048 0.00000 386.65663 300.64189 DYNA EXTERN> -1864.27427 -3704.31445 0.00000 -2547.79322 0.00000 DYNA PRESS> 0.00000 -2211.94353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499700 UPDECI: Nonbond update at step 499720 UPDECI: Nonbond update at step 499740 UPDECI: Nonbond update at step 499760 UPDECI: Nonbond update at step 499780 DYNA> 499800 999.60000 -3798.94231 2037.82731 -5836.76962 298.66939 DYNA PROP> 21.30858 -3779.94097 2096.73080 19.00134 2053.49734 DYNA INTERN> 659.64270 932.34176 0.00000 363.35314 295.08130 DYNA EXTERN> -1820.36782 -3715.81362 0.00000 -2551.00707 0.00000 DYNA PRESS> 0.00000 -1368.99823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 499800 999.60000 -3798.94231 2037.82731 -5836.76962 298.66939 DYNA PROP> 21.30858 -3785.39023 2096.73080 13.55208 2053.49734 DYNA INTERN> 659.64270 932.34176 0.00000 363.35314 295.08130 DYNA EXTERN> -1820.36782 -3715.81362 0.00000 -2551.00707 0.00000 DYNA PRESS> 0.00000 -1368.99823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499800 UPDECI: Nonbond update at step 499820 UPDECI: Nonbond update at step 499840 UPDECI: Nonbond update at step 499860 UPDECI: Nonbond update at step 499880 DYNA> 499900 999.80000 -3794.96461 1983.14212 -5778.10674 290.65458 DYNA PROP> 21.79642 -3778.74450 2044.62170 16.22011 1023.06856 DYNA INTERN> 717.54356 940.71649 0.00000 353.65449 301.24184 DYNA EXTERN> -1837.65118 -3714.32934 0.00000 -2539.28260 0.00000 DYNA PRESS> 0.00000 -682.04570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 499900 UPDECI: Nonbond update at step 499920 UPDECI: Nonbond update at step 499940 UPDECI: Nonbond update at step 499960 UPDECI: Nonbond update at step 499980 DYNA> 500000 1000.00000 -3798.57441 2005.33721 -5803.91162 293.90755 DYNA PROP> 21.16036 -3778.65613 2063.06773 19.91828 2009.94678 DYNA INTERN> 669.24903 925.49612 0.00000 378.44882 316.65215 DYNA EXTERN> -1861.71427 -3689.32880 0.00000 -2542.71466 0.00000 DYNA PRESS> 0.00000 -1339.96452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1000.00000 -3798.53927 2030.57980 -5829.11907 297.60717 AVER PROP> 21.23742 -3779.08991 2088.91336 19.44936 2064.95844 AVER INTERN> 666.25916 942.91363 0.00000 378.84437 302.09358 AVER EXTERN> -1867.13317 -3722.97462 0.00000 -2529.12202 0.00000 AVER PRESS> 0.00000 -1376.63896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1000.00000 1.23226 25.26756 26.01859 3.70328 FLUC PROP> 0.23129 0.44488 24.55015 1.25276 759.67345 FLUC INTERN> 18.15702 22.06869 0.00000 14.12885 11.31392 FLUC EXTERN> 19.99664 21.77660 0.00000 13.25647 0.00000 FLUC PRESS> 0.00000 506.44897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.09957311E-04 1.09957311E-04 E AT STEP 0 : -3779.1449 -3779.1449 CORR. COEFFICIENT : 7.13499445E-02 7.13499445E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 500000 1000.00000 -3798.57441 2005.33721 -5803.91162 293.90755 DYNA PROP> 21.16036 -3774.65428 2063.06773 23.92013 2009.94678 DYNA INTERN> 669.24903 925.49612 0.00000 378.44882 316.65215 DYNA EXTERN> -1861.71427 -3689.32880 0.00000 -2542.71466 0.00000 DYNA PRESS> 0.00000 -1339.96452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500000 UPDECI: Nonbond update at step 500020 UPDECI: Nonbond update at step 500040 UPDECI: Nonbond update at step 500060 UPDECI: Nonbond update at step 500080 DYNA> 500100 1000.20000 -3798.81798 1994.61953 -5793.43751 292.33674 DYNA PROP> 21.18357 -3779.00009 2052.63848 19.81789 1852.59011 DYNA INTERN> 670.51253 931.56495 0.00000 395.60349 311.74146 DYNA EXTERN> -1836.88160 -3736.87545 0.00000 -2529.10288 0.00000 DYNA PRESS> 0.00000 -1235.06007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500100 UPDECI: Nonbond update at step 500120 UPDECI: Nonbond update at step 500140 UPDECI: Nonbond update at step 500160 UPDECI: Nonbond update at step 500180 DYNA> 500200 1000.40000 -3798.41990 2040.06927 -5838.48917 298.99798 DYNA PROP> 21.25148 -3779.24266 2098.27286 19.17724 2744.01623 DYNA INTERN> 677.68664 963.79220 0.00000 370.11824 269.90538 DYNA EXTERN> -1857.95195 -3730.14166 0.00000 -2531.89803 0.00000 DYNA PRESS> 0.00000 -1829.34415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 500200 1000.40000 -3798.41990 2040.06927 -5838.48917 298.99798 DYNA PROP> 21.25148 -3778.48969 2098.27286 19.93021 2744.01623 DYNA INTERN> 677.68664 963.79220 0.00000 370.11824 269.90538 DYNA EXTERN> -1857.95195 -3730.14166 0.00000 -2531.89803 0.00000 DYNA PRESS> 0.00000 -1829.34415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500200 UPDECI: Nonbond update at step 500220 UPDECI: Nonbond update at step 500240 UPDECI: Nonbond update at step 500260 UPDECI: Nonbond update at step 500280 DYNA> 500300 1000.60000 -3797.64277 2053.24426 -5850.88703 300.92894 DYNA PROP> 21.16819 -3779.15256 2111.44936 18.49021 1968.85510 DYNA INTERN> 647.43464 908.32240 0.00000 367.03527 295.10681 DYNA EXTERN> -1822.59997 -3701.92974 0.00000 -2544.25645 0.00000 DYNA PRESS> 0.00000 -1312.57007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500300 UPDECI: Nonbond update at step 500320 UPDECI: Nonbond update at step 500340 UPDECI: Nonbond update at step 500360 UPDECI: Nonbond update at step 500380 DYNA> 500400 1000.80000 -3797.64094 2024.15088 -5821.79182 296.66494 DYNA PROP> 21.29997 -3778.82477 2082.51091 18.81617 1882.40275 DYNA INTERN> 672.22521 928.82305 0.00000 374.09376 298.43430 DYNA EXTERN> -1852.69992 -3706.74155 0.00000 -2535.92668 0.00000 DYNA PRESS> 0.00000 -1254.93517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 500400 1000.80000 -3797.64094 2024.15088 -5821.79182 296.66494 DYNA PROP> 21.29997 -3774.60073 2082.51091 23.04021 1882.40275 DYNA INTERN> 672.22521 928.82305 0.00000 374.09376 298.43430 DYNA EXTERN> -1852.69992 -3706.74155 0.00000 -2535.92668 0.00000 DYNA PRESS> 0.00000 -1254.93517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500400 UPDECI: Nonbond update at step 500420 UPDECI: Nonbond update at step 500440 UPDECI: Nonbond update at step 500460 UPDECI: Nonbond update at step 500480 DYNA> 500500 1001.00000 -3799.07127 2023.73112 -5822.80238 296.60341 DYNA PROP> 21.07200 -3778.88785 2080.17030 20.18342 1199.93185 DYNA INTERN> 658.25652 941.88023 0.00000 374.39846 297.65337 DYNA EXTERN> -1874.56014 -3689.04261 0.00000 -2531.38822 0.00000 DYNA PRESS> 0.00000 -799.95457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500500 UPDECI: Nonbond update at step 500520 UPDECI: Nonbond update at step 500540 UPDECI: Nonbond update at step 500560 UPDECI: Nonbond update at step 500580 DYNA> 500600 1001.20000 -3797.45746 2048.20353 -5845.66099 300.19016 DYNA PROP> 21.09268 -3778.51209 2105.94000 18.94537 786.84853 DYNA INTERN> 668.58050 927.78395 0.00000 370.12003 299.38844 DYNA EXTERN> -1830.95850 -3744.89297 0.00000 -2535.68243 0.00000 DYNA PRESS> 0.00000 -524.56569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 500600 1001.20000 -3797.45746 2048.20353 -5845.66099 300.19016 DYNA PROP> 21.09268 -3775.84893 2105.94000 21.60853 786.84853 DYNA INTERN> 668.58050 927.78395 0.00000 370.12003 299.38844 DYNA EXTERN> -1830.95850 -3744.89297 0.00000 -2535.68243 0.00000 DYNA PRESS> 0.00000 -524.56569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500600 UPDECI: Nonbond update at step 500620 UPDECI: Nonbond update at step 500640 UPDECI: Nonbond update at step 500660 UPDECI: Nonbond update at step 500680 DYNA> 500700 1001.40000 -3797.57445 2014.67498 -5812.24942 295.27612 DYNA PROP> 21.22364 -3778.93921 2072.79300 18.63523 1613.87299 DYNA INTERN> 657.20519 937.95958 0.00000 379.20111 297.81192 DYNA EXTERN> -1819.03566 -3719.92737 0.00000 -2545.46419 0.00000 DYNA PRESS> 0.00000 -1075.91533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500700 UPDECI: Nonbond update at step 500720 UPDECI: Nonbond update at step 500740 UPDECI: Nonbond update at step 500760 UPDECI: Nonbond update at step 500780 DYNA> 500800 1001.60000 -3798.01042 2009.95687 -5807.96730 294.58462 DYNA PROP> 21.29826 -3778.85723 2067.89651 19.15320 2240.37991 DYNA INTERN> 666.86227 939.50776 0.00000 382.25254 297.52356 DYNA EXTERN> -1828.31092 -3712.01091 0.00000 -2553.79160 0.00000 DYNA PRESS> 0.00000 -1493.58661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 500800 1001.60000 -3798.01042 2009.95687 -5807.96730 294.58462 DYNA PROP> 21.29826 -3772.45717 2067.89651 25.55326 2240.37991 DYNA INTERN> 666.86227 939.50776 0.00000 382.25254 297.52356 DYNA EXTERN> -1828.31092 -3712.01091 0.00000 -2553.79160 0.00000 DYNA PRESS> 0.00000 -1493.58661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500800 UPDECI: Nonbond update at step 500820 UPDECI: Nonbond update at step 500840 UPDECI: Nonbond update at step 500860 UPDECI: Nonbond update at step 500880 DYNA> 500900 1001.80000 -3799.45047 2033.23536 -5832.68582 297.99638 DYNA PROP> 21.07032 -3779.20957 2090.12838 20.24090 1684.75080 DYNA INTERN> 670.84504 924.08564 0.00000 383.67429 288.80882 DYNA EXTERN> -1847.16295 -3703.21548 0.00000 -2549.72118 0.00000 DYNA PRESS> 0.00000 -1123.16720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500900 UPDECI: Nonbond update at step 500920 UPDECI: Nonbond update at step 500940 UPDECI: Nonbond update at step 500960 UPDECI: Nonbond update at step 500980 DYNA> 501000 1002.00000 -3797.89778 2006.32985 -5804.22763 294.05304 DYNA PROP> 21.32373 -3779.28049 2064.80535 18.61729 1493.88755 DYNA INTERN> 650.88822 944.03854 0.00000 374.48124 302.47554 DYNA EXTERN> -1865.34009 -3658.06434 0.00000 -2552.70675 0.00000 DYNA PRESS> 0.00000 -995.92503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1002.00000 -3798.23646 2021.76888 -5820.00533 296.31582 AVER PROP> 21.15153 -3778.98175 2079.54167 19.25471 2102.87786 AVER INTERN> 660.47610 937.98495 0.00000 381.48718 301.22424 AVER EXTERN> -1849.69787 -3709.49319 0.00000 -2541.98674 0.00000 AVER PRESS> 0.00000 -1401.91857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1002.00000 1.01268 24.08674 24.67515 3.53022 FLUC PROP> 0.19749 0.33023 23.49542 1.03914 734.75349 FLUC INTERN> 17.12432 21.20157 0.00000 12.44427 12.51417 FLUC EXTERN> 17.33844 20.16443 0.00000 9.35660 0.00000 FLUC PRESS> 0.00000 489.83566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.71388515E-05 2.71388515E-05 E AT STEP 0 : -3778.9953 -3778.9953 CORR. COEFFICIENT : 2.37237775E-02 2.37237775E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 501000 1002.00000 -3797.89778 2006.32985 -5804.22763 294.05304 DYNA PROP> 21.32373 -3780.98288 2064.80535 16.91490 1493.88755 DYNA INTERN> 650.88822 944.03854 0.00000 374.48124 302.47554 DYNA EXTERN> -1865.34009 -3658.06434 0.00000 -2552.70675 0.00000 DYNA PRESS> 0.00000 -995.92503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501000 UPDECI: Nonbond update at step 501020 UPDECI: Nonbond update at step 501040 UPDECI: Nonbond update at step 501060 UPDECI: Nonbond update at step 501080 DYNA> 501100 1002.20000 -3797.27573 2032.17430 -5829.45003 297.84087 DYNA PROP> 21.44342 -3779.44084 2091.38932 17.83489 1148.23716 DYNA INTERN> 665.23113 952.96747 0.00000 371.68265 289.88101 DYNA EXTERN> -1815.62650 -3754.10942 0.00000 -2539.47638 0.00000 DYNA PRESS> 0.00000 -765.49144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501100 UPDECI: Nonbond update at step 501120 UPDECI: Nonbond update at step 501140 UPDECI: Nonbond update at step 501160 UPDECI: Nonbond update at step 501180 DYNA> 501200 1002.40000 -3797.40408 1984.45999 -5781.86408 290.84773 DYNA PROP> 21.78519 -3779.96441 2044.88445 17.43967 3456.51491 DYNA INTERN> 709.56046 943.58905 0.00000 383.34471 309.59241 DYNA EXTERN> -1853.40875 -3730.27791 0.00000 -2544.26404 0.00000 DYNA PRESS> 0.00000 -2304.34328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 501200 1002.40000 -3797.40408 1984.45999 -5781.86408 290.84773 DYNA PROP> 21.78519 -3773.22114 2044.88445 24.18294 3456.51491 DYNA INTERN> 709.56046 943.58905 0.00000 383.34471 309.59241 DYNA EXTERN> -1853.40875 -3730.27791 0.00000 -2544.26404 0.00000 DYNA PRESS> 0.00000 -2304.34328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501200 UPDECI: Nonbond update at step 501220 UPDECI: Nonbond update at step 501240 UPDECI: Nonbond update at step 501260 UPDECI: Nonbond update at step 501280 DYNA> 501300 1002.60000 -3798.53220 2011.25229 -5809.78449 294.77448 DYNA PROP> 21.53064 -3779.73081 2070.45412 18.80139 1357.46222 DYNA INTERN> 683.34977 913.77203 0.00000 401.83806 306.38187 DYNA EXTERN> -1853.71219 -3724.47186 0.00000 -2536.94217 0.00000 DYNA PRESS> 0.00000 -904.97481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501300 UPDECI: Nonbond update at step 501320 UPDECI: Nonbond update at step 501340 UPDECI: Nonbond update at step 501360 UPDECI: Nonbond update at step 501380 DYNA> 501400 1002.80000 -3799.46660 2035.98003 -5835.44663 298.39865 DYNA PROP> 21.41081 -3779.48401 2094.17408 19.98259 1816.79883 DYNA INTERN> 674.30545 913.74449 0.00000 406.95570 300.71175 DYNA EXTERN> -1863.40989 -3726.39288 0.00000 -2541.36126 0.00000 DYNA PRESS> 0.00000 -1211.19922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 501400 1002.80000 -3799.46660 2035.98003 -5835.44663 298.39865 DYNA PROP> 21.41081 -3790.59869 2094.17408 8.86790 1816.79883 DYNA INTERN> 674.30545 913.74449 0.00000 406.95570 300.71175 DYNA EXTERN> -1863.40989 -3726.39288 0.00000 -2541.36126 0.00000 DYNA PRESS> 0.00000 -1211.19922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501400 UPDECI: Nonbond update at step 501420 UPDECI: Nonbond update at step 501440 UPDECI: Nonbond update at step 501460 UPDECI: Nonbond update at step 501480 DYNA> 501500 1003.00000 -3801.69232 2048.77645 -5850.46877 300.27412 DYNA PROP> 20.93189 -3780.11297 2105.92256 21.57934 2143.20564 DYNA INTERN> 635.15911 928.61208 0.00000 386.55369 291.99280 DYNA EXTERN> -1842.75403 -3697.33846 0.00000 -2552.69395 0.00000 DYNA PRESS> 0.00000 -1428.80376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501500 UPDECI: Nonbond update at step 501520 UPDECI: Nonbond update at step 501540 UPDECI: Nonbond update at step 501560 UPDECI: Nonbond update at step 501580 DYNA> 501600 1003.20000 -3801.67944 2038.99254 -5840.67199 298.84017 DYNA PROP> 21.05715 -3780.39694 2095.91510 21.28251 2478.90580 DYNA INTERN> 651.25452 926.38082 0.00000 384.06451 287.80620 DYNA EXTERN> -1848.12034 -3678.18670 0.00000 -2563.87100 0.00000 DYNA PRESS> 0.00000 -1652.60387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 501600 1003.20000 -3801.67944 2038.99254 -5840.67199 298.84017 DYNA PROP> 21.05715 -3781.16291 2095.91510 20.51653 2478.90580 DYNA INTERN> 651.25452 926.38082 0.00000 384.06451 287.80620 DYNA EXTERN> -1848.12034 -3678.18670 0.00000 -2563.87100 0.00000 DYNA PRESS> 0.00000 -1652.60387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501600 UPDECI: Nonbond update at step 501620 UPDECI: Nonbond update at step 501640 UPDECI: Nonbond update at step 501660 UPDECI: Nonbond update at step 501680 DYNA> 501700 1003.40000 -3800.44619 2043.68909 -5844.13528 299.52851 DYNA PROP> 21.17215 -3780.71106 2101.51062 19.73513 3048.30041 DYNA INTERN> 669.05828 937.51917 0.00000 395.10132 297.18417 DYNA EXTERN> -1857.33313 -3714.42308 0.00000 -2571.24200 0.00000 DYNA PRESS> 0.00000 -2032.20027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501700 UPDECI: Nonbond update at step 501720 UPDECI: Nonbond update at step 501740 UPDECI: Nonbond update at step 501760 UPDECI: Nonbond update at step 501780 DYNA> 501800 1003.60000 -3796.90080 1996.12181 -5793.02261 292.55692 DYNA PROP> 21.76561 -3780.25030 2056.62014 16.65050 2383.59751 DYNA INTERN> 689.65518 908.93649 0.00000 385.70936 302.21917 DYNA EXTERN> -1840.17627 -3685.57140 0.00000 -2553.79514 0.00000 DYNA PRESS> 0.00000 -1589.06501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 501800 1003.60000 -3796.90080 1996.12181 -5793.02261 292.55692 DYNA PROP> 21.76561 -3773.09554 2056.62014 23.80526 2383.59751 DYNA INTERN> 689.65518 908.93649 0.00000 385.70936 302.21917 DYNA EXTERN> -1840.17627 -3685.57140 0.00000 -2553.79514 0.00000 DYNA PRESS> 0.00000 -1589.06501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501800 UPDECI: Nonbond update at step 501820 UPDECI: Nonbond update at step 501840 UPDECI: Nonbond update at step 501860 UPDECI: Nonbond update at step 501880 DYNA> 501900 1003.80000 -3798.88522 1989.05471 -5787.93993 291.52115 DYNA PROP> 21.13288 -3779.80876 2046.74339 19.07646 759.79774 DYNA INTERN> 644.01765 970.08865 0.00000 373.16722 301.94893 DYNA EXTERN> -1830.95158 -3698.54395 0.00000 -2547.66685 0.00000 DYNA PRESS> 0.00000 -506.53183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 501900 UPDECI: Nonbond update at step 501920 UPDECI: Nonbond update at step 501940 UPDECI: Nonbond update at step 501960 UPDECI: Nonbond update at step 501980 DYNA> 502000 1004.00000 -3800.27415 2079.66863 -5879.94279 304.80177 DYNA PROP> 20.73966 -3778.85752 2135.67315 21.41663 1695.17555 DYNA INTERN> 641.48134 943.40800 0.00000 379.41105 262.49684 DYNA EXTERN> -1857.34051 -3697.52687 0.00000 -2551.87264 0.00000 DYNA PRESS> 0.00000 -1130.11703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1004.00000 -3799.31602 2024.15990 -5823.47592 296.66626 AVER PROP> 21.24908 -3779.87494 2082.47467 19.44109 2085.34968 AVER INTERN> 664.01844 929.88430 0.00000 388.91039 301.62735 AVER EXTERN> -1847.40895 -3710.53287 0.00000 -2549.97459 0.00000 AVER PRESS> 0.00000 -1390.23312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1004.00000 1.21475 22.66768 23.35751 3.32223 FLUC PROP> 0.23902 0.49018 21.95308 1.20907 819.12189 FLUC INTERN> 18.94673 20.54613 0.00000 12.32402 10.66426 FLUC EXTERN> 17.05783 22.69374 0.00000 10.58519 0.00000 FLUC PRESS> 0.00000 546.08126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.14200457E-04 -7.14200457E-04 E AT STEP 0 : -3779.5175 -3779.5175 CORR. COEFFICIENT : -0.42060820 -0.42060820 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 502000 1004.00000 -3800.27415 2079.66863 -5879.94279 304.80177 DYNA PROP> 20.73966 -3780.54353 2135.67315 19.73063 1695.17555 DYNA INTERN> 641.48134 943.40800 0.00000 379.41105 262.49684 DYNA EXTERN> -1857.34051 -3697.52687 0.00000 -2551.87264 0.00000 DYNA PRESS> 0.00000 -1130.11703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502000 UPDECI: Nonbond update at step 502020 UPDECI: Nonbond update at step 502040 UPDECI: Nonbond update at step 502060 UPDECI: Nonbond update at step 502080 DYNA> 502100 1004.20000 -3799.16509 2063.49230 -5862.65739 302.43092 DYNA PROP> 20.80144 -3778.40438 2120.34703 20.76071 2354.62237 DYNA INTERN> 644.47578 935.55794 0.00000 395.55163 301.48045 DYNA EXTERN> -1871.58041 -3727.51413 0.00000 -2540.62863 0.00000 DYNA PRESS> 0.00000 -1569.74824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502100 UPDECI: Nonbond update at step 502120 UPDECI: Nonbond update at step 502140 UPDECI: Nonbond update at step 502160 UPDECI: Nonbond update at step 502180 DYNA> 502200 1004.40000 -3797.19924 1999.42258 -5796.62182 293.04069 DYNA PROP> 21.18584 -3778.39843 2058.38978 18.80080 1355.95951 DYNA INTERN> 673.88225 949.92403 0.00000 392.89906 307.25525 DYNA EXTERN> -1838.96838 -3744.34872 0.00000 -2537.26532 0.00000 DYNA PRESS> 0.00000 -903.97300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 502200 1004.40000 -3797.19924 1999.42258 -5796.62182 293.04069 DYNA PROP> 21.18584 -3774.65078 2058.38978 22.54846 1355.95951 DYNA INTERN> 673.88225 949.92403 0.00000 392.89906 307.25525 DYNA EXTERN> -1838.96838 -3744.34872 0.00000 -2537.26532 0.00000 DYNA PRESS> 0.00000 -903.97300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502200 UPDECI: Nonbond update at step 502220 UPDECI: Nonbond update at step 502240 UPDECI: Nonbond update at step 502260 UPDECI: Nonbond update at step 502280 DYNA> 502300 1004.60000 -3798.73111 2045.58178 -5844.31289 299.80591 DYNA PROP> 20.85478 -3777.91635 2102.62466 20.81476 2932.29204 DYNA INTERN> 642.59142 923.30138 0.00000 366.30503 317.73056 DYNA EXTERN> -1858.06002 -3698.93890 0.00000 -2537.24236 0.00000 DYNA PRESS> 0.00000 -1954.86136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502300 UPDECI: Nonbond update at step 502320 UPDECI: Nonbond update at step 502340 UPDECI: Nonbond update at step 502360 UPDECI: Nonbond update at step 502380 DYNA> 502400 1004.80000 -3796.05324 2011.31520 -5807.36844 294.78370 DYNA PROP> 21.58046 -3778.70862 2071.39826 17.34462 2985.24401 DYNA INTERN> 676.95023 963.97424 0.00000 367.03071 317.74950 DYNA EXTERN> -1855.63300 -3726.75025 0.00000 -2550.68986 0.00000 DYNA PRESS> 0.00000 -1990.16267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 502400 1004.80000 -3796.05324 2011.31520 -5807.36844 294.78370 DYNA PROP> 21.58046 -3772.75335 2071.39826 23.29989 2985.24401 DYNA INTERN> 676.95023 963.97424 0.00000 367.03071 317.74950 DYNA EXTERN> -1855.63300 -3726.75025 0.00000 -2550.68986 0.00000 DYNA PRESS> 0.00000 -1990.16267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502400 UPDECI: Nonbond update at step 502420 UPDECI: Nonbond update at step 502440 UPDECI: Nonbond update at step 502460 UPDECI: Nonbond update at step 502480 DYNA> 502500 1005.00000 -3798.86293 2028.83000 -5827.69292 297.35072 DYNA PROP> 21.30243 -3778.34588 2086.54368 20.51705 2435.47802 DYNA INTERN> 684.22478 934.59185 0.00000 352.70698 311.24172 DYNA EXTERN> -1827.08378 -3723.43843 0.00000 -2559.93603 0.00000 DYNA PRESS> 0.00000 -1623.65201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502500 UPDECI: Nonbond update at step 502520 UPDECI: Nonbond update at step 502540 UPDECI: Nonbond update at step 502560 UPDECI: Nonbond update at step 502580 DYNA> 502600 1005.20000 -3797.93788 2025.11780 -5823.05568 296.80665 DYNA PROP> 21.12948 -3777.50712 2082.66065 20.43076 2149.24961 DYNA INTERN> 675.39909 943.88491 0.00000 370.98522 309.90962 DYNA EXTERN> -1857.80233 -3697.89479 0.00000 -2567.53739 0.00000 DYNA PRESS> 0.00000 -1432.83308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 502600 1005.20000 -3797.93788 2025.11780 -5823.05568 296.80665 DYNA PROP> 21.12948 -3779.46894 2082.66065 18.46894 2149.24961 DYNA INTERN> 675.39909 943.88491 0.00000 370.98522 309.90962 DYNA EXTERN> -1857.80233 -3697.89479 0.00000 -2567.53739 0.00000 DYNA PRESS> 0.00000 -1432.83308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502600 UPDECI: Nonbond update at step 502620 UPDECI: Nonbond update at step 502640 UPDECI: Nonbond update at step 502660 UPDECI: Nonbond update at step 502680 DYNA> 502700 1005.40000 -3795.67763 2035.31672 -5830.99436 298.30143 DYNA PROP> 21.39940 -3777.46778 2094.77563 18.20985 1867.46576 DYNA INTERN> 655.83201 938.40060 0.00000 351.26085 314.78728 DYNA EXTERN> -1843.71092 -3687.86519 0.00000 -2559.69898 0.00000 DYNA PRESS> 0.00000 -1244.97717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502700 UPDECI: Nonbond update at step 502720 UPDECI: Nonbond update at step 502740 UPDECI: Nonbond update at step 502760 UPDECI: Nonbond update at step 502780 DYNA> 502800 1005.60000 -3795.42688 2021.65014 -5817.07702 296.29842 DYNA PROP> 21.29764 -3776.42966 2080.26819 18.99723 1707.41053 DYNA INTERN> 679.46579 926.42022 0.00000 369.11363 327.42999 DYNA EXTERN> -1849.72460 -3728.23737 0.00000 -2541.54468 0.00000 DYNA PRESS> 0.00000 -1138.27369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 502800 1005.60000 -3795.42688 2021.65014 -5817.07702 296.29842 DYNA PROP> 21.29764 -3771.37378 2080.26819 24.05310 1707.41053 DYNA INTERN> 679.46579 926.42022 0.00000 369.11363 327.42999 DYNA EXTERN> -1849.72460 -3728.23737 0.00000 -2541.54468 0.00000 DYNA PRESS> 0.00000 -1138.27369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502800 UPDECI: Nonbond update at step 502820 UPDECI: Nonbond update at step 502840 UPDECI: Nonbond update at step 502860 UPDECI: Nonbond update at step 502880 DYNA> 502900 1005.80000 -3795.94484 2023.44571 -5819.39055 296.56158 DYNA PROP> 21.46477 -3777.06764 2082.72003 18.87720 2632.51880 DYNA INTERN> 675.72207 940.37848 0.00000 362.59766 312.99545 DYNA EXTERN> -1896.86655 -3667.42755 0.00000 -2546.79011 0.00000 DYNA PRESS> 0.00000 -1755.01253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 502900 UPDECI: Nonbond update at step 502920 UPDECI: Nonbond update at step 502940 UPDECI: Nonbond update at step 502960 UPDECI: Nonbond update at step 502980 DYNA> 503000 1006.00000 -3797.23472 2030.62772 -5827.86244 297.61420 DYNA PROP> 21.36644 -3777.24392 2088.39577 19.99080 840.88135 DYNA INTERN> 668.41668 907.50945 0.00000 347.15403 321.81468 DYNA EXTERN> -1836.92139 -3697.59625 0.00000 -2538.23965 0.00000 DYNA PRESS> 0.00000 -560.58756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1006.00000 -3797.21711 2031.89990 -5829.11701 297.80065 AVER PROP> 21.24766 -3777.78362 2090.20366 19.43349 2026.97000 AVER INTERN> 665.91065 934.89661 0.00000 376.91106 304.00497 AVER EXTERN> -1854.13301 -3708.10074 0.00000 -2548.60655 0.00000 AVER PRESS> 0.00000 -1351.31333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1006.00000 1.28844 22.88973 23.61009 3.35478 FLUC PROP> 0.22321 0.80021 22.23166 1.12956 893.16770 FLUC INTERN> 17.16157 20.84178 0.00000 14.82437 12.48940 FLUC EXTERN> 20.91748 25.83801 0.00000 10.95937 0.00000 FLUC PRESS> 0.00000 595.44514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.28067286E-03 2.28067286E-03 E AT STEP 0 : -3778.9251 -3778.9251 CORR. COEFFICIENT : 0.82274809 0.82274809 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 503000 1006.00000 -3797.23472 2030.62772 -5827.86244 297.61420 DYNA PROP> 21.36644 -3775.40143 2088.39577 21.83329 840.88135 DYNA INTERN> 668.41668 907.50945 0.00000 347.15403 321.81468 DYNA EXTERN> -1836.92139 -3697.59625 0.00000 -2538.23965 0.00000 DYNA PRESS> 0.00000 -560.58756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503000 UPDECI: Nonbond update at step 503020 UPDECI: Nonbond update at step 503040 UPDECI: Nonbond update at step 503060 UPDECI: Nonbond update at step 503080 DYNA> 503100 1006.20000 -3797.85106 2005.63903 -5803.49009 293.95179 DYNA PROP> 21.18327 -3777.64046 2063.00682 20.21060 2867.32294 DYNA INTERN> 664.10378 918.64567 0.00000 383.38986 306.10208 DYNA EXTERN> -1831.18740 -3694.77237 0.00000 -2549.77171 0.00000 DYNA PRESS> 0.00000 -1911.54862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503100 UPDECI: Nonbond update at step 503120 UPDECI: Nonbond update at step 503140 UPDECI: Nonbond update at step 503160 UPDECI: Nonbond update at step 503180 DYNA> 503200 1006.40000 -3795.91802 2061.34891 -5857.26693 302.11678 DYNA PROP> 21.54985 -3777.52658 2120.65957 18.39144 2881.62427 DYNA INTERN> 692.41375 898.39514 0.00000 364.31953 292.88221 DYNA EXTERN> -1840.00370 -3708.02258 0.00000 -2557.25127 0.00000 DYNA PRESS> 0.00000 -1921.08284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 503200 1006.40000 -3795.91802 2061.34891 -5857.26693 302.11678 DYNA PROP> 21.54985 -3768.97331 2120.65957 26.94471 2881.62427 DYNA INTERN> 692.41375 898.39514 0.00000 364.31953 292.88221 DYNA EXTERN> -1840.00370 -3708.02258 0.00000 -2557.25127 0.00000 DYNA PRESS> 0.00000 -1921.08284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503200 UPDECI: Nonbond update at step 503220 UPDECI: Nonbond update at step 503240 UPDECI: Nonbond update at step 503260 UPDECI: Nonbond update at step 503280 DYNA> 503300 1006.60000 -3798.16382 2055.87601 -5854.03983 301.31466 DYNA PROP> 21.20074 -3777.09312 2113.39849 21.07069 1875.45290 DYNA INTERN> 657.07601 936.30231 0.00000 362.17715 296.89983 DYNA EXTERN> -1832.13574 -3716.04423 0.00000 -2558.31516 0.00000 DYNA PRESS> 0.00000 -1250.30193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503300 UPDECI: Nonbond update at step 503320 UPDECI: Nonbond update at step 503340 UPDECI: Nonbond update at step 503360 UPDECI: Nonbond update at step 503380 DYNA> 503400 1006.80000 -3797.12892 2023.15775 -5820.28667 296.51938 DYNA PROP> 21.38955 -3777.32769 2081.69450 19.80123 1683.20655 DYNA INTERN> 660.10804 936.57007 0.00000 370.60330 297.80888 DYNA EXTERN> -1829.27999 -3694.00993 0.00000 -2562.08704 0.00000 DYNA PRESS> 0.00000 -1122.13770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 503400 1006.80000 -3797.12892 2023.15775 -5820.28667 296.51938 DYNA PROP> 21.38955 -3770.80850 2081.69450 26.32042 1683.20655 DYNA INTERN> 660.10804 936.57007 0.00000 370.60330 297.80888 DYNA EXTERN> -1829.27999 -3694.00993 0.00000 -2562.08704 0.00000 DYNA PRESS> 0.00000 -1122.13770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503400 UPDECI: Nonbond update at step 503420 UPDECI: Nonbond update at step 503440 UPDECI: Nonbond update at step 503460 UPDECI: Nonbond update at step 503480 DYNA> 503500 1007.00000 -3795.94369 1999.83241 -5795.77610 293.10076 DYNA PROP> 21.43783 -3777.70662 2059.01025 18.23707 2646.14824 DYNA INTERN> 676.00987 937.63531 0.00000 384.62358 309.49388 DYNA EXTERN> -1834.87671 -3717.53740 0.00000 -2551.12463 0.00000 DYNA PRESS> 0.00000 -1764.09883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503500 UPDECI: Nonbond update at step 503520 UPDECI: Nonbond update at step 503540 UPDECI: Nonbond update at step 503560 UPDECI: Nonbond update at step 503580 DYNA> 503600 1007.20000 -3796.92259 2016.30024 -5813.22283 295.51433 DYNA PROP> 21.12710 -3777.56137 2073.96101 19.36122 2706.62452 DYNA INTERN> 677.30882 925.20852 0.00000 355.83542 300.27766 DYNA EXTERN> -1837.19296 -3688.35790 0.00000 -2546.30240 0.00000 DYNA PRESS> 0.00000 -1804.41635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 503600 1007.20000 -3796.92259 2016.30024 -5813.22283 295.51433 DYNA PROP> 21.12710 -3769.85719 2073.96101 27.06540 2706.62452 DYNA INTERN> 677.30882 925.20852 0.00000 355.83542 300.27766 DYNA EXTERN> -1837.19296 -3688.35790 0.00000 -2546.30240 0.00000 DYNA PRESS> 0.00000 -1804.41635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503600 UPDECI: Nonbond update at step 503620 UPDECI: Nonbond update at step 503640 UPDECI: Nonbond update at step 503660 UPDECI: Nonbond update at step 503680 DYNA> 503700 1007.40000 -3796.13086 2008.82630 -5804.95717 294.41893 DYNA PROP> 21.31816 -3777.56372 2067.55010 18.56714 868.41009 DYNA INTERN> 648.03359 970.78344 0.00000 378.80671 288.80619 DYNA EXTERN> -1833.44971 -3703.65302 0.00000 -2554.28437 0.00000 DYNA PRESS> 0.00000 -578.94006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503700 UPDECI: Nonbond update at step 503720 UPDECI: Nonbond update at step 503740 UPDECI: Nonbond update at step 503760 UPDECI: Nonbond update at step 503780 DYNA> 503800 1007.60000 -3798.79768 2042.11033 -5840.90800 299.29712 DYNA PROP> 20.79638 -3777.13257 2098.24901 21.66510 2384.41273 DYNA INTERN> 636.58860 917.42763 0.00000 391.01267 312.09050 DYNA EXTERN> -1829.67786 -3701.10668 0.00000 -2567.24286 0.00000 DYNA PRESS> 0.00000 -1589.60849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 503800 1007.60000 -3798.79768 2042.11033 -5840.90800 299.29712 DYNA PROP> 20.79638 -3773.67751 2098.24901 25.12017 2384.41273 DYNA INTERN> 636.58860 917.42763 0.00000 391.01267 312.09050 DYNA EXTERN> -1829.67786 -3701.10668 0.00000 -2567.24286 0.00000 DYNA PRESS> 0.00000 -1589.60849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503800 UPDECI: Nonbond update at step 503820 UPDECI: Nonbond update at step 503840 UPDECI: Nonbond update at step 503860 UPDECI: Nonbond update at step 503880 DYNA> 503900 1007.80000 -3796.95547 2011.01852 -5807.97399 294.74022 DYNA PROP> 21.16814 -3777.57102 2068.80427 19.38445 2502.34439 DYNA INTERN> 661.08323 918.17565 0.00000 391.72732 296.68303 DYNA EXTERN> -1817.49530 -3691.68402 0.00000 -2566.46389 0.00000 DYNA PRESS> 0.00000 -1668.22959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 503900 UPDECI: Nonbond update at step 503920 UPDECI: Nonbond update at step 503940 UPDECI: Nonbond update at step 503960 UPDECI: Nonbond update at step 503980 DYNA> 504000 1008.00000 -3798.32241 2037.42303 -5835.74544 298.61014 DYNA PROP> 21.25049 -3777.95770 2094.97782 20.36471 2559.65275 DYNA INTERN> 646.32915 923.97154 0.00000 372.34641 284.13244 DYNA EXTERN> -1806.52918 -3693.35216 0.00000 -2562.64365 0.00000 DYNA PRESS> 0.00000 -1706.43517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1008.00000 -3796.86722 2022.96739 -5819.83460 296.49148 AVER PROP> 21.29439 -3777.47672 2081.13973 19.39049 2071.81732 AVER INTERN> 666.02444 935.06101 0.00000 372.27131 301.02469 AVER EXTERN> -1838.20101 -3699.47077 0.00000 -2556.54427 0.00000 AVER PRESS> 0.00000 -1381.21155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1008.00000 1.00831 23.27417 23.91287 3.41112 FLUC PROP> 0.22230 0.24725 22.69609 1.08630 741.82356 FLUC INTERN> 18.01842 18.27073 0.00000 12.19778 12.60833 FLUC EXTERN> 18.78793 13.73351 0.00000 8.93804 0.00000 FLUC PRESS> 0.00000 494.54904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.84292334E-04 -2.84292334E-04 E AT STEP 0 : -3777.3344 -3777.3344 CORR. COEFFICIENT : -0.33192525 -0.33192525 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 504000 1008.00000 -3798.32241 2037.42303 -5835.74544 298.61014 DYNA PROP> 21.25049 -3778.72266 2094.97782 19.59975 2559.65275 DYNA INTERN> 646.32915 923.97154 0.00000 372.34641 284.13244 DYNA EXTERN> -1806.52918 -3693.35216 0.00000 -2562.64365 0.00000 DYNA PRESS> 0.00000 -1706.43517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504000 UPDECI: Nonbond update at step 504020 UPDECI: Nonbond update at step 504040 UPDECI: Nonbond update at step 504060 UPDECI: Nonbond update at step 504080 DYNA> 504100 1008.20000 -3796.62464 2007.61939 -5804.24402 294.24204 DYNA PROP> 21.40285 -3777.82793 2066.26306 18.79671 3514.66657 DYNA INTERN> 683.35801 942.68246 0.00000 380.62563 310.78175 DYNA EXTERN> -1853.42665 -3709.42587 0.00000 -2558.83935 0.00000 DYNA PRESS> 0.00000 -2343.11105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504100 UPDECI: Nonbond update at step 504120 UPDECI: Nonbond update at step 504140 UPDECI: Nonbond update at step 504160 UPDECI: Nonbond update at step 504180 DYNA> 504200 1008.40000 -3797.02607 2017.26991 -5814.29598 295.65644 DYNA PROP> 21.19037 -3777.15526 2075.01050 19.87081 682.49249 DYNA INTERN> 654.67005 960.64084 0.00000 381.32039 294.72100 DYNA EXTERN> -1828.36007 -3738.64005 0.00000 -2538.64814 0.00000 DYNA PRESS> 0.00000 -454.99499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 504200 1008.40000 -3797.02607 2017.26991 -5814.29598 295.65644 DYNA PROP> 21.19037 -3776.18863 2075.01050 20.83743 682.49249 DYNA INTERN> 654.67005 960.64084 0.00000 381.32039 294.72100 DYNA EXTERN> -1828.36007 -3738.64005 0.00000 -2538.64814 0.00000 DYNA PRESS> 0.00000 -454.99499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504200 UPDECI: Nonbond update at step 504220 UPDECI: Nonbond update at step 504240 UPDECI: Nonbond update at step 504260 UPDECI: Nonbond update at step 504280 DYNA> 504300 1008.60000 -3796.58051 2052.81816 -5849.39866 300.86649 DYNA PROP> 21.38113 -3777.21000 2111.11797 19.37050 1005.28517 DYNA INTERN> 652.35932 923.18639 0.00000 372.24789 285.99949 DYNA EXTERN> -1811.62223 -3721.21461 0.00000 -2550.35490 0.00000 DYNA PRESS> 0.00000 -670.19011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504300 UPDECI: Nonbond update at step 504320 UPDECI: Nonbond update at step 504340 UPDECI: Nonbond update at step 504360 UPDECI: Nonbond update at step 504380 DYNA> 504400 1008.80000 -3799.01914 2070.03414 -5869.05328 303.38971 DYNA PROP> 20.88055 -3776.98620 2126.58643 22.03294 2737.51062 DYNA INTERN> 655.26997 939.39310 0.00000 370.44069 288.88472 DYNA EXTERN> -1840.49589 -3736.31138 0.00000 -2546.23450 0.00000 DYNA PRESS> 0.00000 -1825.00708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 504400 1008.80000 -3799.01914 2070.03414 -5869.05328 303.38971 DYNA PROP> 20.88055 -3774.32132 2126.58643 24.69782 2737.51062 DYNA INTERN> 655.26997 939.39310 0.00000 370.44069 288.88472 DYNA EXTERN> -1840.49589 -3736.31138 0.00000 -2546.23450 0.00000 DYNA PRESS> 0.00000 -1825.00708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504400 UPDECI: Nonbond update at step 504420 UPDECI: Nonbond update at step 504440 UPDECI: Nonbond update at step 504460 UPDECI: Nonbond update at step 504480 DYNA> 504500 1009.00000 -3798.49714 2047.30069 -5845.79784 300.05783 DYNA PROP> 20.97142 -3777.01957 2103.37337 21.47757 1197.55010 DYNA INTERN> 656.22974 911.43960 0.00000 391.06693 293.13223 DYNA EXTERN> -1839.72376 -3710.80856 0.00000 -2547.13401 0.00000 DYNA PRESS> 0.00000 -798.36673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504500 UPDECI: Nonbond update at step 504520 UPDECI: Nonbond update at step 504540 UPDECI: Nonbond update at step 504560 UPDECI: Nonbond update at step 504580 DYNA> 504600 1009.20000 -3795.82230 2011.50275 -5807.32506 294.81119 DYNA PROP> 21.44263 -3776.24854 2070.03250 19.57376 2759.59640 DYNA INTERN> 698.42038 917.94124 0.00000 380.89128 282.00178 DYNA EXTERN> -1867.77248 -3671.31745 0.00000 -2547.48980 0.00000 DYNA PRESS> 0.00000 -1839.73093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 504600 1009.20000 -3795.82230 2011.50275 -5807.32506 294.81119 DYNA PROP> 21.44263 -3782.62969 2070.03250 13.19261 2759.59640 DYNA INTERN> 698.42038 917.94124 0.00000 380.89128 282.00178 DYNA EXTERN> -1867.77248 -3671.31745 0.00000 -2547.48980 0.00000 DYNA PRESS> 0.00000 -1839.73093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504600 UPDECI: Nonbond update at step 504620 UPDECI: Nonbond update at step 504640 UPDECI: Nonbond update at step 504660 UPDECI: Nonbond update at step 504680 DYNA> 504700 1009.40000 -3794.03428 2003.70711 -5797.74139 293.66864 DYNA PROP> 21.41886 -3776.00804 2063.42603 18.02624 2988.29549 DYNA INTERN> 701.70051 927.36307 0.00000 372.80579 302.74842 DYNA EXTERN> -1864.18831 -3696.33211 0.00000 -2541.83878 0.00000 DYNA PRESS> 0.00000 -1992.19700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504700 UPDECI: Nonbond update at step 504720 UPDECI: Nonbond update at step 504740 UPDECI: Nonbond update at step 504760 UPDECI: Nonbond update at step 504780 DYNA> 504800 1009.60000 -3794.76832 2036.19840 -5830.96672 298.43065 DYNA PROP> 21.29277 -3775.72044 2095.24499 19.04788 1025.18890 DYNA INTERN> 639.60900 929.05363 0.00000 374.99894 310.52929 DYNA EXTERN> -1831.21356 -3720.01694 0.00000 -2533.92708 0.00000 DYNA PRESS> 0.00000 -683.45926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 504800 1009.60000 -3794.76832 2036.19840 -5830.96672 298.43065 DYNA PROP> 21.29277 -3773.58447 2095.24499 21.18385 1025.18890 DYNA INTERN> 639.60900 929.05363 0.00000 374.99894 310.52929 DYNA EXTERN> -1831.21356 -3720.01694 0.00000 -2533.92708 0.00000 DYNA PRESS> 0.00000 -683.45926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504800 UPDECI: Nonbond update at step 504820 UPDECI: Nonbond update at step 504840 UPDECI: Nonbond update at step 504860 UPDECI: Nonbond update at step 504880 DYNA> 504900 1009.80000 -3794.14711 1983.86314 -5778.01025 290.76026 DYNA PROP> 21.36734 -3776.31540 2044.31296 17.83171 1422.90361 DYNA INTERN> 670.37270 946.12117 0.00000 376.84937 332.43762 DYNA EXTERN> -1863.81226 -3699.77351 0.00000 -2540.20534 0.00000 DYNA PRESS> 0.00000 -948.60241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 504900 UPDECI: Nonbond update at step 504920 UPDECI: Nonbond update at step 504940 UPDECI: Nonbond update at step 504960 UPDECI: Nonbond update at step 504980 DYNA> 505000 1010.00000 -3796.95407 2067.65040 -5864.60447 303.04034 DYNA PROP> 21.04000 -3775.81826 2125.15869 21.13580 2825.53498 DYNA INTERN> 649.10125 911.36497 0.00000 345.32420 315.89009 DYNA EXTERN> -1843.02941 -3694.56014 0.00000 -2548.69542 0.00000 DYNA PRESS> 0.00000 -1883.68998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1010.00000 -3796.31209 2026.82136 -5823.13346 297.05633 AVER PROP> 21.29121 -3776.81951 2085.29077 19.49258 2046.83456 AVER INTERN> 665.65780 938.85737 0.00000 372.97178 303.21291 AVER EXTERN> -1843.33966 -3712.88968 0.00000 -2547.60397 0.00000 AVER PRESS> 0.00000 -1364.55637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1010.00000 1.24580 23.71514 24.36117 3.47575 FLUC PROP> 0.20162 0.77348 23.10377 1.10139 810.68269 FLUC INTERN> 17.41464 22.16487 0.00000 12.73912 12.55641 FLUC EXTERN> 17.06822 22.64590 0.00000 9.30240 0.00000 FLUC PRESS> 0.00000 540.45513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.32299405E-03 2.32299405E-03 E AT STEP 0 : -3777.9822 -3777.9822 CORR. COEFFICIENT : 0.86697621 0.86697621 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 505000 1010.00000 -3796.95407 2067.65040 -5864.60447 303.04034 DYNA PROP> 21.04000 -3767.71144 2125.15869 29.24263 2825.53498 DYNA INTERN> 649.10125 911.36497 0.00000 345.32420 315.89009 DYNA EXTERN> -1843.02941 -3694.56014 0.00000 -2548.69542 0.00000 DYNA PRESS> 0.00000 -1883.68998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505000 UPDECI: Nonbond update at step 505020 UPDECI: Nonbond update at step 505040 UPDECI: Nonbond update at step 505060 UPDECI: Nonbond update at step 505080 DYNA> 505100 1010.20000 -3796.83061 2011.27874 -5808.10934 294.77836 DYNA PROP> 21.32323 -3776.88789 2069.65919 19.94272 2370.41539 DYNA INTERN> 666.27789 931.09144 0.00000 357.43244 306.10071 DYNA EXTERN> -1832.85664 -3673.79504 0.00000 -2562.36015 0.00000 DYNA PRESS> 0.00000 -1580.27693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505100 UPDECI: Nonbond update at step 505120 UPDECI: Nonbond update at step 505140 UPDECI: Nonbond update at step 505160 UPDECI: Nonbond update at step 505180 DYNA> 505200 1010.40000 -3796.92157 2006.66666 -5803.58823 294.10240 DYNA PROP> 21.43146 -3777.35260 2065.28475 19.56897 1554.58439 DYNA INTERN> 686.72730 915.93237 0.00000 385.30825 290.84909 DYNA EXTERN> -1838.75905 -3682.29349 0.00000 -2561.35270 0.00000 DYNA PRESS> 0.00000 -1036.38959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 505200 1010.40000 -3796.92157 2006.66666 -5803.58823 294.10240 DYNA PROP> 21.43146 -3781.07417 2065.28475 15.84740 1554.58439 DYNA INTERN> 686.72730 915.93237 0.00000 385.30825 290.84909 DYNA EXTERN> -1838.75905 -3682.29349 0.00000 -2561.35270 0.00000 DYNA PRESS> 0.00000 -1036.38959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505200 UPDECI: Nonbond update at step 505220 UPDECI: Nonbond update at step 505240 UPDECI: Nonbond update at step 505260 UPDECI: Nonbond update at step 505280 DYNA> 505300 1010.60000 -3799.07238 2048.17439 -5847.24677 300.18589 DYNA PROP> 20.87224 -3777.18657 2104.63863 21.88581 2081.41054 DYNA INTERN> 632.63321 922.50452 0.00000 400.09234 304.21642 DYNA EXTERN> -1827.14577 -3704.27856 0.00000 -2575.26893 0.00000 DYNA PRESS> 0.00000 -1387.60703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505300 UPDECI: Nonbond update at step 505320 UPDECI: Nonbond update at step 505340 UPDECI: Nonbond update at step 505360 UPDECI: Nonbond update at step 505380 DYNA> 505400 1010.80000 -3795.16071 2011.67003 -5806.83074 294.83571 DYNA PROP> 21.68578 -3777.55837 2071.99439 17.60234 3395.53201 DYNA INTERN> 675.09277 925.56633 0.00000 372.31552 297.34930 DYNA EXTERN> -1806.47314 -3694.63735 0.00000 -2576.04418 0.00000 DYNA PRESS> 0.00000 -2263.68801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 505400 1010.80000 -3795.16071 2011.67003 -5806.83074 294.83571 DYNA PROP> 21.68578 -3774.80125 2071.99439 20.35946 3395.53201 DYNA INTERN> 675.09277 925.56633 0.00000 372.31552 297.34930 DYNA EXTERN> -1806.47314 -3694.63735 0.00000 -2576.04418 0.00000 DYNA PRESS> 0.00000 -2263.68801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505400 UPDECI: Nonbond update at step 505420 UPDECI: Nonbond update at step 505440 UPDECI: Nonbond update at step 505460 UPDECI: Nonbond update at step 505480 DYNA> 505500 1011.00000 -3796.04083 2026.92558 -5822.96641 297.07160 DYNA PROP> 21.16048 -3776.18260 2084.74674 19.85823 1991.49500 DYNA INTERN> 655.11174 915.18377 0.00000 370.51351 303.60715 DYNA EXTERN> -1793.90672 -3716.36128 0.00000 -2557.11457 0.00000 DYNA PRESS> 0.00000 -1327.66333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505500 UPDECI: Nonbond update at step 505520 UPDECI: Nonbond update at step 505540 UPDECI: Nonbond update at step 505560 UPDECI: Nonbond update at step 505580 DYNA> 505600 1011.20000 -3795.13271 2019.92691 -5815.05962 296.04586 DYNA PROP> 21.40517 -3776.82508 2079.40403 18.30763 1646.13991 DYNA INTERN> 666.32167 906.27316 0.00000 391.56853 310.85560 DYNA EXTERN> -1809.99820 -3713.11008 0.00000 -2566.97031 0.00000 DYNA PRESS> 0.00000 -1097.42661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 505600 1011.20000 -3795.13271 2019.92691 -5815.05962 296.04586 DYNA PROP> 21.40517 -3775.65387 2079.40403 19.47884 1646.13991 DYNA INTERN> 666.32167 906.27316 0.00000 391.56853 310.85560 DYNA EXTERN> -1809.99820 -3713.11008 0.00000 -2566.97031 0.00000 DYNA PRESS> 0.00000 -1097.42661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505600 UPDECI: Nonbond update at step 505620 UPDECI: Nonbond update at step 505640 UPDECI: Nonbond update at step 505660 UPDECI: Nonbond update at step 505680 DYNA> 505700 1011.40000 -3795.25305 2048.91329 -5844.16634 300.29418 DYNA PROP> 21.29719 -3776.63827 2108.03743 18.61478 1055.42995 DYNA INTERN> 636.91128 949.48942 0.00000 379.96147 279.43466 DYNA EXTERN> -1786.14356 -3748.93318 0.00000 -2554.88644 0.00000 DYNA PRESS> 0.00000 -703.61997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505700 UPDECI: Nonbond update at step 505720 UPDECI: Nonbond update at step 505740 UPDECI: Nonbond update at step 505760 UPDECI: Nonbond update at step 505780 DYNA> 505800 1011.60000 -3794.14123 2003.63701 -5797.77823 293.65837 DYNA PROP> 21.68786 -3777.08305 2064.95330 17.05818 3186.15322 DYNA INTERN> 676.38348 984.57815 0.00000 374.95722 282.29999 DYNA EXTERN> -1826.85594 -3724.11707 0.00000 -2565.02407 0.00000 DYNA PRESS> 0.00000 -2124.10215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 505800 1011.60000 -3794.14123 2003.63701 -5797.77823 293.65837 DYNA PROP> 21.68786 -3779.42159 2064.95330 14.71964 3186.15322 DYNA INTERN> 676.38348 984.57815 0.00000 374.95722 282.29999 DYNA EXTERN> -1826.85594 -3724.11707 0.00000 -2565.02407 0.00000 DYNA PRESS> 0.00000 -2124.10215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505800 UPDECI: Nonbond update at step 505820 UPDECI: Nonbond update at step 505840 UPDECI: Nonbond update at step 505860 UPDECI: Nonbond update at step 505880 DYNA> 505900 1011.80000 -3796.73537 1995.72437 -5792.45974 292.49867 DYNA PROP> 21.46381 -3777.34399 2055.05654 19.39138 2065.03885 DYNA INTERN> 666.46870 922.27034 0.00000 387.32276 294.51616 DYNA EXTERN> -1810.20144 -3686.75224 0.00000 -2566.08401 0.00000 DYNA PRESS> 0.00000 -1376.69256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 505900 UPDECI: Nonbond update at step 505920 UPDECI: Nonbond update at step 505940 UPDECI: Nonbond update at step 505960 UPDECI: Nonbond update at step 505980 DYNA> 506000 1012.00000 -3797.92703 2001.60626 -5799.53329 293.36074 DYNA PROP> 21.21707 -3777.51784 2060.21224 20.40919 2901.67988 DYNA INTERN> 671.29123 933.41104 0.00000 391.09615 309.02962 DYNA EXTERN> -1825.66269 -3704.39838 0.00000 -2574.30025 0.00000 DYNA PRESS> 0.00000 -1934.45325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1012.00000 -3796.51198 2020.88653 -5817.39851 296.18650 AVER PROP> 21.29689 -3776.95849 2079.55945 19.55350 2158.88910 AVER INTERN> 663.97463 932.40994 0.00000 375.53692 301.09404 AVER EXTERN> -1827.70046 -3696.38828 0.00000 -2566.32530 0.00000 AVER PRESS> 0.00000 -1439.25940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1012.00000 1.22422 24.55966 25.19212 3.59953 FLUC PROP> 0.24328 0.44194 23.82589 1.23910 726.36940 FLUC INTERN> 18.41756 21.66114 0.00000 15.13394 12.01632 FLUC EXTERN> 19.74476 20.43717 0.00000 7.39942 0.00000 FLUC PRESS> 0.00000 484.24627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.34072674E-05 -7.34072674E-05 E AT STEP 0 : -3776.9217 -3776.9217 CORR. COEFFICIENT : -4.79496364E-02 -4.79496364E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 506000 1012.00000 -3797.92703 2001.60626 -5799.53329 293.36074 DYNA PROP> 21.21707 -3780.62257 2060.21224 17.30446 2901.67988 DYNA INTERN> 671.29123 933.41104 0.00000 391.09615 309.02962 DYNA EXTERN> -1825.66269 -3704.39838 0.00000 -2574.30025 0.00000 DYNA PRESS> 0.00000 -1934.45325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506000 UPDECI: Nonbond update at step 506020 UPDECI: Nonbond update at step 506040 UPDECI: Nonbond update at step 506060 UPDECI: Nonbond update at step 506080 DYNA> 506100 1012.20000 -3796.14719 2040.83631 -5836.98350 299.11040 DYNA PROP> 21.45420 -3776.84318 2100.67393 19.30400 1647.09054 DYNA INTERN> 670.79194 922.58281 0.00000 375.78166 306.85844 DYNA EXTERN> -1796.43168 -3760.21030 0.00000 -2556.35637 0.00000 DYNA PRESS> 0.00000 -1098.06036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506100 UPDECI: Nonbond update at step 506120 UPDECI: Nonbond update at step 506140 UPDECI: Nonbond update at step 506160 UPDECI: Nonbond update at step 506180 DYNA> 506200 1012.40000 -3795.56652 2012.07917 -5807.64569 294.89567 DYNA PROP> 21.27543 -3775.86335 2070.84180 19.70316 2480.93678 DYNA INTERN> 662.77363 942.64189 0.00000 397.24450 301.20152 DYNA EXTERN> -1812.31157 -3749.98504 0.00000 -2549.21061 0.00000 DYNA PRESS> 0.00000 -1653.95785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 506200 1012.40000 -3795.56652 2012.07917 -5807.64569 294.89567 DYNA PROP> 21.27543 -3777.02851 2070.84180 18.53800 2480.93678 DYNA INTERN> 662.77363 942.64189 0.00000 397.24450 301.20152 DYNA EXTERN> -1812.31157 -3749.98504 0.00000 -2549.21061 0.00000 DYNA PRESS> 0.00000 -1653.95785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506200 UPDECI: Nonbond update at step 506220 UPDECI: Nonbond update at step 506240 UPDECI: Nonbond update at step 506260 UPDECI: Nonbond update at step 506280 DYNA> 506300 1012.60000 -3794.79181 2038.85814 -5833.64995 298.82047 DYNA PROP> 21.71305 -3775.43716 2098.05962 19.35465 2096.00127 DYNA INTERN> 703.70553 904.39963 0.00000 379.90438 276.70957 DYNA EXTERN> -1868.30748 -3674.19489 0.00000 -2555.86668 0.00000 DYNA PRESS> 0.00000 -1397.33418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506300 UPDECI: Nonbond update at step 506320 UPDECI: Nonbond update at step 506340 UPDECI: Nonbond update at step 506360 UPDECI: Nonbond update at step 506380 DYNA> 506400 1012.80000 -3796.42470 2029.39282 -5825.81752 297.43321 DYNA PROP> 21.08103 -3775.97494 2086.86870 20.44976 792.74038 DYNA INTERN> 644.51910 948.41901 0.00000 380.89141 302.32446 DYNA EXTERN> -1844.64144 -3704.94863 0.00000 -2552.38144 0.00000 DYNA PRESS> 0.00000 -528.49359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 506400 1012.80000 -3796.42470 2029.39282 -5825.81752 297.43321 DYNA PROP> 21.08103 -3772.72516 2086.86870 23.69954 792.74038 DYNA INTERN> 644.51910 948.41901 0.00000 380.89141 302.32446 DYNA EXTERN> -1844.64144 -3704.94863 0.00000 -2552.38144 0.00000 DYNA PRESS> 0.00000 -528.49359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506400 UPDECI: Nonbond update at step 506420 UPDECI: Nonbond update at step 506440 UPDECI: Nonbond update at step 506460 UPDECI: Nonbond update at step 506480 DYNA> 506500 1013.00000 -3796.63888 2026.72529 -5823.36417 297.04225 DYNA PROP> 21.13332 -3775.59135 2084.20319 21.04754 1375.29406 DYNA INTERN> 644.53778 976.05618 0.00000 369.04493 291.50168 DYNA EXTERN> -1813.61787 -3741.86070 0.00000 -2549.02617 0.00000 DYNA PRESS> 0.00000 -916.86271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506500 UPDECI: Nonbond update at step 506520 UPDECI: Nonbond update at step 506540 UPDECI: Nonbond update at step 506560 UPDECI: Nonbond update at step 506580 DYNA> 506600 1013.20000 -3794.40906 2027.28616 -5821.69521 297.12445 DYNA PROP> 21.31287 -3775.68300 2086.37375 18.72606 3037.93055 DYNA INTERN> 678.73552 970.07274 0.00000 385.61511 292.75717 DYNA EXTERN> -1909.57468 -3691.18754 0.00000 -2548.11353 0.00000 DYNA PRESS> 0.00000 -2025.28704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 506600 1013.20000 -3794.40906 2027.28616 -5821.69521 297.12445 DYNA PROP> 21.31287 -3782.91709 2086.37375 11.49196 3037.93055 DYNA INTERN> 678.73552 970.07274 0.00000 385.61511 292.75717 DYNA EXTERN> -1909.57468 -3691.18754 0.00000 -2548.11353 0.00000 DYNA PRESS> 0.00000 -2025.28704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506600 UPDECI: Nonbond update at step 506620 UPDECI: Nonbond update at step 506640 UPDECI: Nonbond update at step 506660 UPDECI: Nonbond update at step 506680 DYNA> 506700 1013.40000 -3795.23554 2049.43633 -5844.67187 300.37084 DYNA PROP> 21.30638 -3774.12883 2106.88753 21.10671 3886.92874 DYNA INTERN> 686.17287 907.51333 0.00000 386.34689 307.01490 DYNA EXTERN> -1870.34164 -3730.45398 0.00000 -2530.92424 0.00000 DYNA PRESS> 0.00000 -2591.28583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506700 UPDECI: Nonbond update at step 506720 UPDECI: Nonbond update at step 506740 UPDECI: Nonbond update at step 506760 UPDECI: Nonbond update at step 506780 DYNA> 506800 1013.60000 -3792.29375 2059.66099 -5851.95473 301.86939 DYNA PROP> 21.44809 -3773.34199 2118.41722 18.95176 3053.88488 DYNA INTERN> 685.54909 939.40396 0.00000 372.75859 282.70090 DYNA EXTERN> -1881.37183 -3734.84378 0.00000 -2516.15165 0.00000 DYNA PRESS> 0.00000 -2035.92326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 506800 1013.60000 -3792.29375 2059.66099 -5851.95473 301.86939 DYNA PROP> 21.44809 -3775.18722 2118.41722 17.10653 3053.88488 DYNA INTERN> 685.54909 939.40396 0.00000 372.75859 282.70090 DYNA EXTERN> -1881.37183 -3734.84378 0.00000 -2516.15165 0.00000 DYNA PRESS> 0.00000 -2035.92326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506800 UPDECI: Nonbond update at step 506820 UPDECI: Nonbond update at step 506840 UPDECI: Nonbond update at step 506860 UPDECI: Nonbond update at step 506880 DYNA> 506900 1013.80000 -3794.73149 2067.59501 -5862.32650 303.03222 DYNA PROP> 20.91929 -3773.50367 2123.71921 21.22782 1726.60474 DYNA INTERN> 660.63388 900.28928 0.00000 392.60272 321.70095 DYNA EXTERN> -1873.35707 -3762.19091 0.00000 -2502.00536 0.00000 DYNA PRESS> 0.00000 -1151.06983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 506900 UPDECI: Nonbond update at step 506920 UPDECI: Nonbond update at step 506940 UPDECI: Nonbond update at step 506960 UPDECI: Nonbond update at step 506980 DYNA> 507000 1014.00000 -3793.12492 2012.81029 -5805.93520 295.00283 DYNA PROP> 21.22034 -3774.24477 2070.80438 18.88015 1687.82464 DYNA INTERN> 655.46804 937.86390 0.00000 388.19330 301.66101 DYNA EXTERN> -1834.13418 -3719.04359 0.00000 -2535.94368 0.00000 DYNA PRESS> 0.00000 -1125.21643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1014.00000 -3794.76901 2029.35229 -5824.12130 297.42727 AVER PROP> 21.37392 -3775.23346 2087.96614 19.53555 2055.43461 AVER INTERN> 671.67222 932.44550 0.00000 380.87644 298.08727 AVER EXTERN> -1844.41962 -3721.58874 0.00000 -2541.19438 0.00000 AVER PRESS> 0.00000 -1370.28974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1014.00000 1.83139 26.72996 27.20861 3.91761 FLUC PROP> 0.24002 1.29059 26.08011 1.28334 715.19884 FLUC INTERN> 17.85325 23.21944 0.00000 12.57946 11.15600 FLUC EXTERN> 23.86861 27.95378 0.00000 20.07321 0.00000 FLUC PRESS> 0.00000 476.79923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.08408089E-03 4.08408089E-03 E AT STEP 0 : -3777.2775 -3777.2775 CORR. COEFFICIENT : 0.91351256 0.91351256 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 507000 1014.00000 -3793.12492 2012.81029 -5805.93520 295.00283 DYNA PROP> 21.22034 -3779.03728 2070.80438 14.08763 1687.82464 DYNA INTERN> 655.46804 937.86390 0.00000 388.19330 301.66101 DYNA EXTERN> -1834.13418 -3719.04359 0.00000 -2535.94368 0.00000 DYNA PRESS> 0.00000 -1125.21643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507000 UPDECI: Nonbond update at step 507020 UPDECI: Nonbond update at step 507040 UPDECI: Nonbond update at step 507060 UPDECI: Nonbond update at step 507080 DYNA> 507100 1014.20000 -3793.20757 2015.11285 -5808.32042 295.34030 DYNA PROP> 21.34891 -3774.91205 2073.13839 18.29552 1025.75675 DYNA INTERN> 664.25744 950.13294 0.00000 399.66787 301.46143 DYNA EXTERN> -1819.18467 -3751.83969 0.00000 -2552.81574 0.00000 DYNA PRESS> 0.00000 -683.83784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507100 UPDECI: Nonbond update at step 507120 UPDECI: Nonbond update at step 507140 UPDECI: Nonbond update at step 507160 UPDECI: Nonbond update at step 507180 DYNA> 507200 1014.40000 -3793.65535 2054.43563 -5848.09098 301.10355 DYNA PROP> 21.32810 -3774.85566 2112.75923 18.79970 2632.51890 DYNA INTERN> 674.07287 923.77662 0.00000 387.58389 295.00842 DYNA EXTERN> -1857.34106 -3712.50482 0.00000 -2558.68690 0.00000 DYNA PRESS> 0.00000 -1755.01260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 507200 1014.40000 -3793.65535 2054.43563 -5848.09098 301.10355 DYNA PROP> 21.32810 -3774.81059 2112.75923 18.84476 2632.51890 DYNA INTERN> 674.07287 923.77662 0.00000 387.58389 295.00842 DYNA EXTERN> -1857.34106 -3712.50482 0.00000 -2558.68690 0.00000 DYNA PRESS> 0.00000 -1755.01260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507200 UPDECI: Nonbond update at step 507220 UPDECI: Nonbond update at step 507240 UPDECI: Nonbond update at step 507260 UPDECI: Nonbond update at step 507280 DYNA> 507300 1014.60000 -3794.72370 2033.42155 -5828.14524 298.02367 DYNA PROP> 21.08273 -3775.38052 2091.20153 19.34317 1692.56811 DYNA INTERN> 645.21988 948.72346 0.00000 372.92619 309.56603 DYNA EXTERN> -1829.35195 -3737.34806 0.00000 -2537.88080 0.00000 DYNA PRESS> 0.00000 -1128.37874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507300 UPDECI: Nonbond update at step 507320 UPDECI: Nonbond update at step 507340 UPDECI: Nonbond update at step 507360 UPDECI: Nonbond update at step 507380 DYNA> 507400 1014.80000 -3795.71106 2067.77476 -5863.48582 303.05857 DYNA PROP> 20.84045 -3773.98693 2123.34586 21.72413 2063.87296 DYNA INTERN> 657.84486 895.40952 0.00000 384.91877 312.27523 DYNA EXTERN> -1858.35489 -3735.49730 0.00000 -2520.08201 0.00000 DYNA PRESS> 0.00000 -1375.91530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 507400 1014.80000 -3795.71106 2067.77476 -5863.48582 303.05857 DYNA PROP> 20.84045 -3777.82763 2123.34586 17.88343 2063.87296 DYNA INTERN> 657.84486 895.40952 0.00000 384.91877 312.27523 DYNA EXTERN> -1858.35489 -3735.49730 0.00000 -2520.08201 0.00000 DYNA PRESS> 0.00000 -1375.91530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507400 UPDECI: Nonbond update at step 507420 UPDECI: Nonbond update at step 507440 UPDECI: Nonbond update at step 507460 UPDECI: Nonbond update at step 507480 DYNA> 507500 1015.00000 -3794.19286 2045.44081 -5839.63367 299.78525 DYNA PROP> 20.99420 -3774.17384 2102.71482 20.01902 2247.70206 DYNA INTERN> 630.14889 975.86324 0.00000 372.78232 291.98536 DYNA EXTERN> -1848.00151 -3726.48357 0.00000 -2535.92840 0.00000 DYNA PRESS> 0.00000 -1498.46804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507500 UPDECI: Nonbond update at step 507520 UPDECI: Nonbond update at step 507540 UPDECI: Nonbond update at step 507560 UPDECI: Nonbond update at step 507580 DYNA> 507600 1015.20000 -3791.95405 2043.53003 -5835.48407 299.50520 DYNA PROP> 21.49730 -3773.81895 2102.78993 18.13510 2457.62669 DYNA INTERN> 683.12145 896.03854 0.00000 399.97899 307.74900 DYNA EXTERN> -1869.72231 -3718.20658 0.00000 -2534.44317 0.00000 DYNA PRESS> 0.00000 -1638.41779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 507600 1015.20000 -3791.95405 2043.53003 -5835.48407 299.50520 DYNA PROP> 21.49730 -3776.73069 2102.78993 15.22336 2457.62669 DYNA INTERN> 683.12145 896.03854 0.00000 399.97899 307.74900 DYNA EXTERN> -1869.72231 -3718.20658 0.00000 -2534.44317 0.00000 DYNA PRESS> 0.00000 -1638.41779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507600 UPDECI: Nonbond update at step 507620 UPDECI: Nonbond update at step 507640 UPDECI: Nonbond update at step 507660 UPDECI: Nonbond update at step 507680 DYNA> 507700 1015.40000 -3794.80798 2039.14388 -5833.95186 298.86235 DYNA PROP> 20.80521 -3773.66045 2095.49436 21.14753 780.45952 DYNA INTERN> 616.35125 938.09438 0.00000 406.76106 289.70244 DYNA EXTERN> -1840.70313 -3715.39711 0.00000 -2528.76074 0.00000 DYNA PRESS> 0.00000 -520.30634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507700 UPDECI: Nonbond update at step 507720 UPDECI: Nonbond update at step 507740 UPDECI: Nonbond update at step 507760 UPDECI: Nonbond update at step 507780 DYNA> 507800 1015.60000 -3793.51256 2019.26127 -5812.77383 295.94830 DYNA PROP> 21.11039 -3773.65399 2076.67912 19.85857 1048.00843 DYNA INTERN> 653.14455 959.64560 0.00000 387.74235 321.82977 DYNA EXTERN> -1860.80810 -3745.26517 0.00000 -2529.06284 0.00000 DYNA PRESS> 0.00000 -698.67228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 507800 1015.60000 -3793.51256 2019.26127 -5812.77383 295.94830 DYNA PROP> 21.11039 -3780.80094 2076.67912 12.71162 1048.00843 DYNA INTERN> 653.14455 959.64560 0.00000 387.74235 321.82977 DYNA EXTERN> -1860.80810 -3745.26517 0.00000 -2529.06284 0.00000 DYNA PRESS> 0.00000 -698.67228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507800 UPDECI: Nonbond update at step 507820 UPDECI: Nonbond update at step 507840 UPDECI: Nonbond update at step 507860 UPDECI: Nonbond update at step 507880 DYNA> 507900 1015.80000 -3791.77276 2059.05404 -5850.82680 301.78044 DYNA PROP> 21.50884 -3773.36680 2117.95925 18.40596 891.97420 DYNA INTERN> 664.13772 933.53825 0.00000 381.82943 297.95242 DYNA EXTERN> -1885.98246 -3719.27573 0.00000 -2523.02641 0.00000 DYNA PRESS> 0.00000 -594.64947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 507900 UPDECI: Nonbond update at step 507920 UPDECI: Nonbond update at step 507940 UPDECI: Nonbond update at step 507960 UPDECI: Nonbond update at step 507980 DYNA> 508000 1016.00000 -3792.07034 2024.64524 -5816.71558 296.73739 DYNA PROP> 21.48980 -3773.43137 2083.95529 18.63897 1884.93452 DYNA INTERN> 678.28278 966.94313 0.00000 361.90047 285.48151 DYNA EXTERN> -1856.72255 -3719.53655 0.00000 -2533.06438 0.00000 DYNA PRESS> 0.00000 -1256.62301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1016.00000 -3793.45442 2034.22547 -5827.67989 298.14149 AVER PROP> 21.23252 -3774.13430 2092.18068 19.32012 2126.16026 AVER INTERN> 665.99817 937.21525 0.00000 384.55488 301.01248 AVER EXTERN> -1857.81823 -3722.10045 0.00000 -2536.54198 0.00000 AVER PRESS> 0.00000 -1417.44018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1016.00000 1.27979 22.72564 23.46746 3.33073 FLUC PROP> 0.22520 0.64739 22.01386 1.24627 695.59675 FLUC INTERN> 17.86529 20.95114 0.00000 12.94967 11.61081 FLUC EXTERN> 19.23122 15.40022 0.00000 11.52772 0.00000 FLUC PRESS> 0.00000 463.73117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88789445E-03 1.88789445E-03 E AT STEP 0 : -3775.0792 -3775.0792 CORR. COEFFICIENT : 0.84181966 0.84181966 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 508000 1016.00000 -3792.07034 2024.64524 -5816.71558 296.73739 DYNA PROP> 21.48980 -3770.03781 2083.95529 22.03253 1884.93452 DYNA INTERN> 678.28278 966.94313 0.00000 361.90047 285.48151 DYNA EXTERN> -1856.72255 -3719.53655 0.00000 -2533.06438 0.00000 DYNA PRESS> 0.00000 -1256.62301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508000 UPDECI: Nonbond update at step 508020 UPDECI: Nonbond update at step 508040 UPDECI: Nonbond update at step 508060 UPDECI: Nonbond update at step 508080 DYNA> 508100 1016.20000 -3793.84214 2012.80551 -5806.64765 295.00213 DYNA PROP> 21.32772 -3773.99931 2070.95461 19.84283 1846.02846 DYNA INTERN> 653.34422 954.46528 0.00000 382.62490 288.86809 DYNA EXTERN> -1818.33334 -3732.29571 0.00000 -2535.32109 0.00000 DYNA PRESS> 0.00000 -1230.68564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508100 UPDECI: Nonbond update at step 508120 UPDECI: Nonbond update at step 508140 UPDECI: Nonbond update at step 508160 UPDECI: Nonbond update at step 508180 DYNA> 508200 1016.40000 -3794.43731 2042.67735 -5837.11466 299.38022 DYNA PROP> 21.05612 -3773.67397 2100.40722 20.76334 2867.85582 DYNA INTERN> 652.11912 950.77064 0.00000 389.96850 291.92894 DYNA EXTERN> -1867.04147 -3699.28007 0.00000 -2555.58033 0.00000 DYNA PRESS> 0.00000 -1911.90388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 508200 1016.40000 -3794.43731 2042.67735 -5837.11466 299.38022 DYNA PROP> 21.05612 -3775.03168 2100.40722 19.40563 2867.85582 DYNA INTERN> 652.11912 950.77064 0.00000 389.96850 291.92894 DYNA EXTERN> -1867.04147 -3699.28007 0.00000 -2555.58033 0.00000 DYNA PRESS> 0.00000 -1911.90388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508200 UPDECI: Nonbond update at step 508220 UPDECI: Nonbond update at step 508240 UPDECI: Nonbond update at step 508260 UPDECI: Nonbond update at step 508280 DYNA> 508300 1016.60000 -3791.65090 2003.00386 -5794.65476 293.56557 DYNA PROP> 21.58488 -3773.32256 2063.04655 18.32834 1764.36271 DYNA INTERN> 665.05909 975.21931 0.00000 356.30340 301.91506 DYNA EXTERN> -1842.11799 -3709.04558 0.00000 -2541.98805 0.00000 DYNA PRESS> 0.00000 -1176.24181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508300 UPDECI: Nonbond update at step 508320 UPDECI: Nonbond update at step 508340 UPDECI: Nonbond update at step 508360 UPDECI: Nonbond update at step 508380 DYNA> 508400 1016.80000 -3792.50994 2017.89547 -5810.40540 295.74813 DYNA PROP> 21.20206 -3773.27249 2076.69168 19.23745 1960.17939 DYNA INTERN> 641.94020 967.69057 0.00000 374.73381 322.46034 DYNA EXTERN> -1863.98913 -3693.53885 0.00000 -2559.70234 0.00000 DYNA PRESS> 0.00000 -1306.78626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 508400 1016.80000 -3792.50994 2017.89547 -5810.40540 295.74813 DYNA PROP> 21.20206 -3777.80241 2076.69168 14.70752 1960.17939 DYNA INTERN> 641.94020 967.69057 0.00000 374.73381 322.46034 DYNA EXTERN> -1863.98913 -3693.53885 0.00000 -2559.70234 0.00000 DYNA PRESS> 0.00000 -1306.78626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508400 UPDECI: Nonbond update at step 508420 UPDECI: Nonbond update at step 508440 UPDECI: Nonbond update at step 508460 UPDECI: Nonbond update at step 508480 DYNA> 508500 1017.00000 -3792.71871 2060.36083 -5853.07955 301.97196 DYNA PROP> 21.56803 -3773.35884 2119.74237 19.35988 2862.51164 DYNA INTERN> 668.17868 905.27577 0.00000 367.70908 296.11046 DYNA EXTERN> -1834.75507 -3698.69440 0.00000 -2556.90408 0.00000 DYNA PRESS> 0.00000 -1908.34110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508500 UPDECI: Nonbond update at step 508520 UPDECI: Nonbond update at step 508540 UPDECI: Nonbond update at step 508560 UPDECI: Nonbond update at step 508580 DYNA> 508600 1017.20000 -3793.43929 2045.68413 -5839.12341 299.82091 DYNA PROP> 21.31870 -3773.44660 2104.63260 19.99269 2498.60376 DYNA INTERN> 691.51923 913.98658 0.00000 359.37075 305.96563 DYNA EXTERN> -1835.83950 -3722.51035 0.00000 -2551.61575 0.00000 DYNA PRESS> 0.00000 -1665.73584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 508600 1017.20000 -3793.43929 2045.68413 -5839.12341 299.82091 DYNA PROP> 21.31870 -3780.03174 2104.63260 13.40754 2498.60376 DYNA INTERN> 691.51923 913.98658 0.00000 359.37075 305.96563 DYNA EXTERN> -1835.83950 -3722.51035 0.00000 -2551.61575 0.00000 DYNA PRESS> 0.00000 -1665.73584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508600 UPDECI: Nonbond update at step 508620 UPDECI: Nonbond update at step 508640 UPDECI: Nonbond update at step 508660 UPDECI: Nonbond update at step 508680 DYNA> 508700 1017.40000 -3791.78827 1993.78451 -5785.57277 292.21436 DYNA PROP> 21.50098 -3772.65572 2053.18482 19.13255 1771.45896 DYNA INTERN> 653.50672 967.83604 0.00000 375.51552 284.07614 DYNA EXTERN> -1842.12788 -3679.89270 0.00000 -2544.48661 0.00000 DYNA PRESS> 0.00000 -1180.97264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508700 UPDECI: Nonbond update at step 508720 UPDECI: Nonbond update at step 508740 UPDECI: Nonbond update at step 508760 UPDECI: Nonbond update at step 508780 DYNA> 508800 1017.60000 -3791.66342 1979.00008 -5770.66350 290.04751 DYNA PROP> 21.46245 -3772.47764 2038.64003 19.18579 2588.55773 DYNA INTERN> 663.34634 978.56425 0.00000 383.23337 308.37180 DYNA EXTERN> -1812.60014 -3733.51384 0.00000 -2558.06528 0.00000 DYNA PRESS> 0.00000 -1725.70515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 508800 1017.60000 -3791.66342 1979.00008 -5770.66350 290.04751 DYNA PROP> 21.46245 -3772.38957 2038.64003 19.27385 2588.55773 DYNA INTERN> 663.34634 978.56425 0.00000 383.23337 308.37180 DYNA EXTERN> -1812.60014 -3733.51384 0.00000 -2558.06528 0.00000 DYNA PRESS> 0.00000 -1725.70515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508800 UPDECI: Nonbond update at step 508820 UPDECI: Nonbond update at step 508840 UPDECI: Nonbond update at step 508860 UPDECI: Nonbond update at step 508880 DYNA> 508900 1017.80000 -3790.56626 1979.21611 -5769.78237 290.07918 DYNA PROP> 21.62528 -3773.08507 2040.23139 17.48119 3002.40244 DYNA INTERN> 674.34110 939.01668 0.00000 379.93752 308.35909 DYNA EXTERN> -1825.49004 -3689.43295 0.00000 -2556.51377 0.00000 DYNA PRESS> 0.00000 -2001.60162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 508900 UPDECI: Nonbond update at step 508920 UPDECI: Nonbond update at step 508940 UPDECI: Nonbond update at step 508960 UPDECI: Nonbond update at step 508980 DYNA> 509000 1018.00000 -3792.46306 2007.78066 -5800.24372 294.26567 DYNA PROP> 21.47630 -3773.32000 2067.47820 19.14305 1808.00690 DYNA INTERN> 686.17195 939.43092 0.00000 354.44654 282.18220 DYNA EXTERN> -1813.64474 -3698.40304 0.00000 -2550.42755 0.00000 DYNA PRESS> 0.00000 -1205.33793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1018.00000 -3792.86984 2022.45864 -5815.32848 296.41692 AVER PROP> 21.39161 -3773.22047 2081.41583 19.64936 2103.15826 AVER INTERN> 668.39012 938.54725 0.00000 377.92383 301.58290 AVER EXTERN> -1841.36791 -3709.07807 0.00000 -2551.32660 0.00000 AVER PRESS> 0.00000 -1402.10551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1018.00000 1.13618 24.41248 25.08811 3.57796 FLUC PROP> 0.21971 0.45495 23.76984 1.17576 761.68933 FLUC INTERN> 18.46008 19.99028 0.00000 14.31737 11.77395 FLUC EXTERN> 20.66527 20.55059 0.00000 7.18972 0.00000 FLUC PRESS> 0.00000 507.79289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04309984E-03 1.04309984E-03 E AT STEP 0 : -3773.7425 -3773.7425 CORR. COEFFICIENT : 0.66186304 0.66186304 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 509000 1018.00000 -3792.46306 2007.78066 -5800.24372 294.26567 DYNA PROP> 21.47630 -3779.41144 2067.47820 13.05161 1808.00690 DYNA INTERN> 686.17195 939.43092 0.00000 354.44654 282.18220 DYNA EXTERN> -1813.64474 -3698.40304 0.00000 -2550.42755 0.00000 DYNA PRESS> 0.00000 -1205.33793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509000 UPDECI: Nonbond update at step 509020 UPDECI: Nonbond update at step 509040 UPDECI: Nonbond update at step 509060 UPDECI: Nonbond update at step 509080 DYNA> 509100 1018.20000 -3791.78177 2007.08647 -5798.86825 294.16393 DYNA PROP> 21.80060 -3773.50726 2067.51006 18.27452 1745.11804 DYNA INTERN> 662.88277 933.71257 0.00000 383.18024 326.02199 DYNA EXTERN> -1858.73717 -3695.72862 0.00000 -2550.20003 0.00000 DYNA PRESS> 0.00000 -1163.41203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509100 UPDECI: Nonbond update at step 509120 UPDECI: Nonbond update at step 509140 UPDECI: Nonbond update at step 509160 UPDECI: Nonbond update at step 509180 DYNA> 509200 1018.40000 -3793.28636 2022.26127 -5815.54763 296.38799 DYNA PROP> 21.36270 -3772.89696 2080.77911 20.38940 1820.54436 DYNA INTERN> 674.97081 936.14954 0.00000 361.26585 299.55320 DYNA EXTERN> -1822.75620 -3717.67841 0.00000 -2547.05243 0.00000 DYNA PRESS> 0.00000 -1213.69624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 509200 1018.40000 -3793.28636 2022.26127 -5815.54763 296.38799 DYNA PROP> 21.36270 -3771.34813 2080.77911 21.93823 1820.54436 DYNA INTERN> 674.97081 936.14954 0.00000 361.26585 299.55320 DYNA EXTERN> -1822.75620 -3717.67841 0.00000 -2547.05243 0.00000 DYNA PRESS> 0.00000 -1213.69624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509200 UPDECI: Nonbond update at step 509220 UPDECI: Nonbond update at step 509240 UPDECI: Nonbond update at step 509260 UPDECI: Nonbond update at step 509280 DYNA> 509300 1018.60000 -3792.54373 2021.09510 -5813.63883 296.21707 DYNA PROP> 21.32393 -3772.72744 2079.73739 19.81629 2226.27733 DYNA INTERN> 650.37639 927.58510 0.00000 395.83789 302.89753 DYNA EXTERN> -1838.14634 -3685.39266 0.00000 -2566.79674 0.00000 DYNA PRESS> 0.00000 -1484.18489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509300 UPDECI: Nonbond update at step 509320 UPDECI: Nonbond update at step 509340 UPDECI: Nonbond update at step 509360 UPDECI: Nonbond update at step 509380 DYNA> 509400 1018.80000 -3792.29496 2002.23709 -5794.53206 293.45319 DYNA PROP> 21.51564 -3773.37727 2061.74838 18.91770 917.98456 DYNA INTERN> 667.77614 931.54460 0.00000 396.45423 313.95959 DYNA EXTERN> -1795.53967 -3758.18003 0.00000 -2550.54693 0.00000 DYNA PRESS> 0.00000 -611.98971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 509400 1018.80000 -3792.29496 2002.23709 -5794.53206 293.45319 DYNA PROP> 21.51564 -3772.29350 2061.74838 20.00147 917.98456 DYNA INTERN> 667.77614 931.54460 0.00000 396.45423 313.95959 DYNA EXTERN> -1795.53967 -3758.18003 0.00000 -2550.54693 0.00000 DYNA PRESS> 0.00000 -611.98971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509400 UPDECI: Nonbond update at step 509420 UPDECI: Nonbond update at step 509440 UPDECI: Nonbond update at step 509460 UPDECI: Nonbond update at step 509480 DYNA> 509500 1019.00000 -3792.49246 2011.98190 -5804.47436 294.88142 DYNA PROP> 21.46728 -3774.06363 2071.22709 18.42883 2236.25001 DYNA INTERN> 654.19361 920.24098 0.00000 374.33443 319.30610 DYNA EXTERN> -1821.43006 -3667.34624 0.00000 -2583.77318 0.00000 DYNA PRESS> 0.00000 -1490.83334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509500 UPDECI: Nonbond update at step 509520 UPDECI: Nonbond update at step 509540 UPDECI: Nonbond update at step 509560 UPDECI: Nonbond update at step 509580 DYNA> 509600 1019.20000 -3795.92483 2085.65272 -5881.57755 305.67881 DYNA PROP> 21.18631 -3774.24598 2141.93031 21.67885 1839.38641 DYNA INTERN> 655.80616 893.16856 0.00000 369.01949 285.29620 DYNA EXTERN> -1819.51062 -3694.45665 0.00000 -2570.90068 0.00000 DYNA PRESS> 0.00000 -1226.25761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 509600 1019.20000 -3795.92483 2085.65272 -5881.57755 305.67881 DYNA PROP> 21.18631 -3777.14633 2141.93031 18.77849 1839.38641 DYNA INTERN> 655.80616 893.16856 0.00000 369.01949 285.29620 DYNA EXTERN> -1819.51062 -3694.45665 0.00000 -2570.90068 0.00000 DYNA PRESS> 0.00000 -1226.25761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509600 UPDECI: Nonbond update at step 509620 UPDECI: Nonbond update at step 509640 UPDECI: Nonbond update at step 509660 UPDECI: Nonbond update at step 509680 DYNA> 509700 1019.40000 -3794.38116 2044.30941 -5838.69057 299.61942 DYNA PROP> 21.02061 -3773.95087 2101.94546 20.43029 2065.31409 DYNA INTERN> 646.82420 937.89219 0.00000 398.96211 288.22259 DYNA EXTERN> -1828.85578 -3724.45215 0.00000 -2557.28374 0.00000 DYNA PRESS> 0.00000 -1376.87606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509700 UPDECI: Nonbond update at step 509720 UPDECI: Nonbond update at step 509740 UPDECI: Nonbond update at step 509760 UPDECI: Nonbond update at step 509780 DYNA> 509800 1019.60000 -3792.99003 1998.31830 -5791.30833 292.87884 DYNA PROP> 21.39334 -3773.90674 2057.22724 19.08329 2634.62272 DYNA INTERN> 682.22173 949.82739 0.00000 390.99220 307.80602 DYNA EXTERN> -1832.11756 -3753.57491 0.00000 -2536.46321 0.00000 DYNA PRESS> 0.00000 -1756.41515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 509800 1019.60000 -3792.99003 1998.31830 -5791.30833 292.87884 DYNA PROP> 21.39334 -3781.18118 2057.22724 11.80885 2634.62272 DYNA INTERN> 682.22173 949.82739 0.00000 390.99220 307.80602 DYNA EXTERN> -1832.11756 -3753.57491 0.00000 -2536.46321 0.00000 DYNA PRESS> 0.00000 -1756.41515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509800 UPDECI: Nonbond update at step 509820 UPDECI: Nonbond update at step 509840 UPDECI: Nonbond update at step 509860 UPDECI: Nonbond update at step 509880 DYNA> 509900 1019.80000 -3793.47949 2022.03421 -5815.51370 296.35471 DYNA PROP> 21.29991 -3774.40673 2080.28654 19.07276 2493.45867 DYNA INTERN> 669.80712 938.72459 0.00000 381.80174 295.37315 DYNA EXTERN> -1824.27027 -3725.46453 0.00000 -2551.48551 0.00000 DYNA PRESS> 0.00000 -1662.30578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 509900 UPDECI: Nonbond update at step 509920 UPDECI: Nonbond update at step 509940 UPDECI: Nonbond update at step 509960 UPDECI: Nonbond update at step 509980 DYNA> 510000 1020.00000 -3795.07863 2074.38129 -5869.45992 304.02684 DYNA PROP> 20.70325 -3773.96879 2130.28366 21.10984 1954.90465 DYNA INTERN> 656.38215 947.16746 0.00000 367.96348 269.11614 DYNA EXTERN> -1850.95446 -3696.06798 0.00000 -2563.06672 0.00000 DYNA PRESS> 0.00000 -1303.26977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1020.00000 -3793.22199 2020.96572 -5814.18771 296.19811 AVER PROP> 21.34543 -3773.68591 2079.55929 19.53608 2057.18808 AVER INTERN> 670.03469 930.29960 0.00000 385.71223 302.33113 AVER EXTERN> -1832.88755 -3711.06854 0.00000 -2558.60928 0.00000 AVER PRESS> 0.00000 -1371.45872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1020.00000 1.22492 24.23178 25.00747 3.55147 FLUC PROP> 0.24346 0.65896 23.48272 1.21713 827.85660 FLUC INTERN> 19.25756 20.99613 0.00000 14.91739 12.74211 FLUC EXTERN> 17.61823 25.60423 0.00000 13.94632 0.00000 FLUC PRESS> 0.00000 551.90440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.74149341E-03 -1.74149341E-03 E AT STEP 0 : -3772.8143 -3772.8143 CORR. COEFFICIENT : -0.76290346 -0.76290346 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 510000 1020.00000 -3795.07863 2074.38129 -5869.45992 304.02684 DYNA PROP> 20.70325 -3775.03741 2130.28366 20.04121 1954.90465 DYNA INTERN> 656.38215 947.16746 0.00000 367.96348 269.11614 DYNA EXTERN> -1850.95446 -3696.06798 0.00000 -2563.06672 0.00000 DYNA PRESS> 0.00000 -1303.26977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510000 UPDECI: Nonbond update at step 510020 UPDECI: Nonbond update at step 510040 UPDECI: Nonbond update at step 510060 UPDECI: Nonbond update at step 510080 DYNA> 510100 1020.20000 -3792.53695 2020.68006 -5813.21702 296.15624 DYNA PROP> 21.07865 -3773.19037 2077.83611 19.34659 1311.76414 DYNA INTERN> 658.16202 927.69885 0.00000 420.55892 299.65372 DYNA EXTERN> -1846.58330 -3714.64583 0.00000 -2558.06139 0.00000 DYNA PRESS> 0.00000 -874.50943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510100 UPDECI: Nonbond update at step 510120 UPDECI: Nonbond update at step 510140 UPDECI: Nonbond update at step 510160 UPDECI: Nonbond update at step 510180 DYNA> 510200 1020.40000 -3791.78929 2048.72453 -5840.51382 300.26652 DYNA PROP> 21.24268 -3773.06306 2106.54322 18.72623 1704.38355 DYNA INTERN> 673.29513 915.28903 0.00000 415.11278 306.99074 DYNA EXTERN> -1868.80812 -3729.12904 0.00000 -2553.26434 0.00000 DYNA PRESS> 0.00000 -1136.25570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 510200 1020.40000 -3791.78929 2048.72453 -5840.51382 300.26652 DYNA PROP> 21.24268 -3777.70264 2106.54322 14.08665 1704.38355 DYNA INTERN> 673.29513 915.28903 0.00000 415.11278 306.99074 DYNA EXTERN> -1868.80812 -3729.12904 0.00000 -2553.26434 0.00000 DYNA PRESS> 0.00000 -1136.25570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510200 UPDECI: Nonbond update at step 510220 UPDECI: Nonbond update at step 510240 UPDECI: Nonbond update at step 510260 UPDECI: Nonbond update at step 510280 DYNA> 510300 1020.60000 -3790.72476 2015.57183 -5806.29660 295.40757 DYNA PROP> 21.29284 -3772.02890 2073.79962 18.69586 1549.43766 DYNA INTERN> 670.72448 926.59684 0.00000 380.00345 316.03707 DYNA EXTERN> -1854.18872 -3705.56157 0.00000 -2539.90814 0.00000 DYNA PRESS> 0.00000 -1032.95844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510300 UPDECI: Nonbond update at step 510320 UPDECI: Nonbond update at step 510340 UPDECI: Nonbond update at step 510360 UPDECI: Nonbond update at step 510380 DYNA> 510400 1020.80000 -3792.77411 2056.56744 -5849.34155 301.41599 DYNA PROP> 20.67189 -3772.15430 2112.66062 20.61980 1460.89678 DYNA INTERN> 641.03971 934.71865 0.00000 388.18011 296.67233 DYNA EXTERN> -1861.25296 -3710.72258 0.00000 -2537.97682 0.00000 DYNA PRESS> 0.00000 -973.93118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 510400 1020.80000 -3792.77411 2056.56744 -5849.34155 301.41599 DYNA PROP> 20.67189 -3774.94365 2112.66062 17.83046 1460.89678 DYNA INTERN> 641.03971 934.71865 0.00000 388.18011 296.67233 DYNA EXTERN> -1861.25296 -3710.72258 0.00000 -2537.97682 0.00000 DYNA PRESS> 0.00000 -973.93118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510400 UPDECI: Nonbond update at step 510420 UPDECI: Nonbond update at step 510440 UPDECI: Nonbond update at step 510460 UPDECI: Nonbond update at step 510480 DYNA> 510500 1021.00000 -3790.23385 2011.81420 -5802.04805 294.85684 DYNA PROP> 21.16151 -3772.66392 2070.52510 17.56994 2579.47236 DYNA INTERN> 653.14522 977.45334 0.00000 372.23852 295.93319 DYNA EXTERN> -1837.18988 -3715.92190 0.00000 -2547.70654 0.00000 DYNA PRESS> 0.00000 -1719.64824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510500 UPDECI: Nonbond update at step 510520 UPDECI: Nonbond update at step 510540 UPDECI: Nonbond update at step 510560 UPDECI: Nonbond update at step 510580 DYNA> 510600 1021.20000 -3790.16369 2059.49890 -5849.66258 301.84564 DYNA PROP> 21.24080 -3771.29725 2117.15654 18.86644 2225.52544 DYNA INTERN> 668.61595 901.98716 0.00000 380.69980 302.47762 DYNA EXTERN> -1842.38307 -3710.36233 0.00000 -2550.69772 0.00000 DYNA PRESS> 0.00000 -1483.68363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 510600 1021.20000 -3790.16369 2059.49890 -5849.66258 301.84564 DYNA PROP> 21.24080 -3773.55473 2117.15654 16.60896 2225.52544 DYNA INTERN> 668.61595 901.98716 0.00000 380.69980 302.47762 DYNA EXTERN> -1842.38307 -3710.36233 0.00000 -2550.69772 0.00000 DYNA PRESS> 0.00000 -1483.68363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510600 UPDECI: Nonbond update at step 510620 UPDECI: Nonbond update at step 510640 UPDECI: Nonbond update at step 510660 UPDECI: Nonbond update at step 510680 DYNA> 510700 1021.40000 -3790.26750 2052.36945 -5842.63695 300.80073 DYNA PROP> 21.07214 -3771.04521 2109.49168 19.22229 2636.26113 DYNA INTERN> 667.68709 925.78647 0.00000 403.07284 283.25442 DYNA EXTERN> -1851.93633 -3728.65625 0.00000 -2541.84519 0.00000 DYNA PRESS> 0.00000 -1757.50742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510700 UPDECI: Nonbond update at step 510720 UPDECI: Nonbond update at step 510740 UPDECI: Nonbond update at step 510760 UPDECI: Nonbond update at step 510780 DYNA> 510800 1021.60000 -3792.15698 2054.90813 -5847.06512 301.17280 DYNA PROP> 20.68045 -3770.21716 2109.90569 21.93983 1782.04860 DYNA INTERN> 644.75025 925.12620 0.00000 386.25312 313.63681 DYNA EXTERN> -1849.56936 -3725.89522 0.00000 -2541.36691 0.00000 DYNA PRESS> 0.00000 -1188.03240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 510800 1021.60000 -3792.15698 2054.90813 -5847.06512 301.17280 DYNA PROP> 20.68045 -3774.66215 2109.90569 17.49484 1782.04860 DYNA INTERN> 644.75025 925.12620 0.00000 386.25312 313.63681 DYNA EXTERN> -1849.56936 -3725.89522 0.00000 -2541.36691 0.00000 DYNA PRESS> 0.00000 -1188.03240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510800 UPDECI: Nonbond update at step 510820 UPDECI: Nonbond update at step 510840 UPDECI: Nonbond update at step 510860 UPDECI: Nonbond update at step 510880 DYNA> 510900 1021.80000 -3789.63462 1993.86748 -5783.50210 292.22652 DYNA PROP> 21.46148 -3771.53952 2052.53610 18.09510 2383.38296 DYNA INTERN> 684.71658 913.32914 0.00000 391.17603 308.35601 DYNA EXTERN> -1866.87448 -3661.25210 0.00000 -2552.95328 0.00000 DYNA PRESS> 0.00000 -1588.92197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 510900 UPDECI: Nonbond update at step 510920 UPDECI: Nonbond update at step 510940 UPDECI: Nonbond update at step 510960 UPDECI: Nonbond update at step 510980 DYNA> 511000 1022.00000 -3789.23905 2000.09138 -5789.33043 293.13871 DYNA PROP> 21.36406 -3771.33349 2058.68063 17.90556 2474.45299 DYNA INTERN> 667.30993 943.83706 0.00000 391.17345 327.15294 DYNA EXTERN> -1840.74916 -3731.88814 0.00000 -2546.16652 0.00000 DYNA PRESS> 0.00000 -1649.63533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1022.00000 -3791.04788 2027.24955 -5818.29743 297.11909 AVER PROP> 21.08442 -3771.86705 2084.80265 19.18083 2086.02974 AVER INTERN> 658.77903 930.47942 0.00000 390.27965 308.45856 AVER EXTERN> -1846.59315 -3712.48423 0.00000 -2547.21671 0.00000 AVER PRESS> 0.00000 -1390.68649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1022.00000 1.36178 23.65722 24.18582 3.46727 FLUC PROP> 0.20726 0.91700 23.02150 1.11431 756.84828 FLUC INTERN> 17.23897 20.29882 0.00000 13.85921 11.95130 FLUC EXTERN> 18.93115 19.74922 0.00000 7.02370 0.00000 FLUC PRESS> 0.00000 504.56552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.81364863E-03 2.81364863E-03 E AT STEP 0 : -3773.2753 -3773.2753 CORR. COEFFICIENT : 0.88575013 0.88575013 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 511000 1022.00000 -3789.23905 2000.09138 -5789.33043 293.13871 DYNA PROP> 21.36406 -3770.37859 2058.68063 18.86046 2474.45299 DYNA INTERN> 667.30993 943.83706 0.00000 391.17345 327.15294 DYNA EXTERN> -1840.74916 -3731.88814 0.00000 -2546.16652 0.00000 DYNA PRESS> 0.00000 -1649.63533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511000 UPDECI: Nonbond update at step 511020 UPDECI: Nonbond update at step 511040 UPDECI: Nonbond update at step 511060 UPDECI: Nonbond update at step 511080 DYNA> 511100 1022.20000 -3789.19503 2008.70086 -5797.89589 294.40054 DYNA PROP> 21.38463 -3770.96227 2067.04253 18.23276 3615.28222 DYNA INTERN> 703.68057 887.26100 0.00000 406.11338 329.62443 DYNA EXTERN> -1885.49400 -3679.38606 0.00000 -2559.69520 0.00000 DYNA PRESS> 0.00000 -2410.18815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511100 UPDECI: Nonbond update at step 511120 UPDECI: Nonbond update at step 511140 UPDECI: Nonbond update at step 511160 UPDECI: Nonbond update at step 511180 DYNA> 511200 1022.40000 -3789.18364 2037.17570 -5826.35934 298.57389 DYNA PROP> 21.33957 -3770.58236 2096.00751 18.60128 2347.14647 DYNA INTERN> 657.18321 967.21759 0.00000 386.67608 277.28877 DYNA EXTERN> -1836.46151 -3726.72194 0.00000 -2551.54153 0.00000 DYNA PRESS> 0.00000 -1564.76431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 511200 1022.40000 -3789.18364 2037.17570 -5826.35934 298.57389 DYNA PROP> 21.33957 -3761.57472 2096.00751 27.60893 2347.14647 DYNA INTERN> 657.18321 967.21759 0.00000 386.67608 277.28877 DYNA EXTERN> -1836.46151 -3726.72194 0.00000 -2551.54153 0.00000 DYNA PRESS> 0.00000 -1564.76431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511200 UPDECI: Nonbond update at step 511220 UPDECI: Nonbond update at step 511240 UPDECI: Nonbond update at step 511260 UPDECI: Nonbond update at step 511280 DYNA> 511300 1022.60000 -3789.24627 2027.01312 -5816.25939 297.08443 DYNA PROP> 21.28251 -3770.36967 2085.05684 18.87660 2455.63361 DYNA INTERN> 668.14358 922.21520 0.00000 382.55145 304.18963 DYNA EXTERN> -1841.21098 -3711.32329 0.00000 -2540.82499 0.00000 DYNA PRESS> 0.00000 -1637.08907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511300 UPDECI: Nonbond update at step 511320 UPDECI: Nonbond update at step 511340 UPDECI: Nonbond update at step 511360 UPDECI: Nonbond update at step 511380 DYNA> 511400 1022.80000 -3788.73374 2029.68337 -5818.41711 297.47579 DYNA PROP> 21.22201 -3769.23767 2088.38013 19.49607 1194.01324 DYNA INTERN> 660.38840 982.37274 0.00000 378.58163 282.17793 DYNA EXTERN> -1860.22590 -3719.32568 0.00000 -2542.38622 0.00000 DYNA PRESS> 0.00000 -796.00883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 511400 1022.80000 -3788.73374 2029.68337 -5818.41711 297.47579 DYNA PROP> 21.22201 -3769.37810 2088.38013 19.35564 1194.01324 DYNA INTERN> 660.38840 982.37274 0.00000 378.58163 282.17793 DYNA EXTERN> -1860.22590 -3719.32568 0.00000 -2542.38622 0.00000 DYNA PRESS> 0.00000 -796.00883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511400 UPDECI: Nonbond update at step 511420 UPDECI: Nonbond update at step 511440 UPDECI: Nonbond update at step 511460 UPDECI: Nonbond update at step 511480 DYNA> 511500 1023.00000 -3788.29123 2040.49450 -5828.78573 299.06030 DYNA PROP> 21.25448 -3769.40173 2099.20310 18.88950 2639.10251 DYNA INTERN> 651.76903 923.01563 0.00000 399.96903 315.76875 DYNA EXTERN> -1841.27219 -3741.45584 0.00000 -2536.58013 0.00000 DYNA PRESS> 0.00000 -1759.40168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511500 UPDECI: Nonbond update at step 511520 UPDECI: Nonbond update at step 511540 UPDECI: Nonbond update at step 511560 UPDECI: Nonbond update at step 511580 DYNA> 511600 1023.20000 -3787.26698 2064.41618 -5851.68316 302.56632 DYNA PROP> 21.60052 -3768.39940 2123.15533 18.86758 909.96778 DYNA INTERN> 681.97645 885.58344 0.00000 385.55523 302.22766 DYNA EXTERN> -1849.70683 -3733.30025 0.00000 -2524.01885 0.00000 DYNA PRESS> 0.00000 -606.64518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 511600 1023.20000 -3787.26698 2064.41618 -5851.68316 302.56632 DYNA PROP> 21.60052 -3765.55635 2123.15533 21.71064 909.96778 DYNA INTERN> 681.97645 885.58344 0.00000 385.55523 302.22766 DYNA EXTERN> -1849.70683 -3733.30025 0.00000 -2524.01885 0.00000 DYNA PRESS> 0.00000 -606.64518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511600 UPDECI: Nonbond update at step 511620 UPDECI: Nonbond update at step 511640 UPDECI: Nonbond update at step 511660 UPDECI: Nonbond update at step 511680 DYNA> 511700 1023.40000 -3788.24244 2058.07349 -5846.31594 301.63672 DYNA PROP> 21.31551 -3769.71971 2117.43258 18.52273 1427.34079 DYNA INTERN> 662.39298 954.28442 0.00000 373.58965 281.16101 DYNA EXTERN> -1849.70255 -3739.63112 0.00000 -2528.41032 0.00000 DYNA PRESS> 0.00000 -951.56052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511700 UPDECI: Nonbond update at step 511720 UPDECI: Nonbond update at step 511740 UPDECI: Nonbond update at step 511760 UPDECI: Nonbond update at step 511780 DYNA> 511800 1023.60000 -3790.29562 2064.23549 -5854.53111 302.53984 DYNA PROP> 20.93433 -3769.51004 2121.39837 20.78558 1914.46545 DYNA INTERN> 644.57974 930.60755 0.00000 373.96877 289.74803 DYNA EXTERN> -1851.47315 -3701.63702 0.00000 -2540.32504 0.00000 DYNA PRESS> 0.00000 -1276.31030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 511800 1023.60000 -3790.29562 2064.23549 -5854.53111 302.53984 DYNA PROP> 20.93433 -3767.63916 2121.39837 22.65646 1914.46545 DYNA INTERN> 644.57974 930.60755 0.00000 373.96877 289.74803 DYNA EXTERN> -1851.47315 -3701.63702 0.00000 -2540.32504 0.00000 DYNA PRESS> 0.00000 -1276.31030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511800 UPDECI: Nonbond update at step 511820 UPDECI: Nonbond update at step 511840 UPDECI: Nonbond update at step 511860 UPDECI: Nonbond update at step 511880 DYNA> 511900 1023.80000 -3790.17500 2062.08248 -5852.25748 302.22429 DYNA PROP> 21.16825 -3770.15874 2120.07117 20.01626 2732.76670 DYNA INTERN> 683.01594 922.46874 0.00000 381.52472 298.98055 DYNA EXTERN> -1877.70376 -3713.15405 0.00000 -2547.38962 0.00000 DYNA PRESS> 0.00000 -1821.84447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 511900 UPDECI: Nonbond update at step 511920 UPDECI: Nonbond update at step 511940 UPDECI: Nonbond update at step 511960 UPDECI: Nonbond update at step 511980 DYNA> 512000 1024.00000 -3790.17558 2025.11131 -5815.28688 296.80570 DYNA PROP> 21.14147 -3770.72905 2083.27029 19.44653 1228.87676 DYNA INTERN> 639.13467 969.53995 0.00000 404.27926 320.97991 DYNA EXTERN> -1842.96287 -3756.96898 0.00000 -2549.28882 0.00000 DYNA PRESS> 0.00000 -819.25118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1024.00000 -3789.35912 2035.38914 -5824.74827 298.31205 AVER PROP> 21.20684 -3769.98958 2093.49605 19.36955 2106.08284 AVER INTERN> 662.87358 939.19417 0.00000 379.20191 303.74568 AVER EXTERN> -1850.27737 -3717.24398 0.00000 -2542.24226 0.00000 AVER PRESS> 0.00000 -1404.05522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1024.00000 1.25927 26.31203 26.92551 3.85636 FLUC PROP> 0.23291 0.61628 25.72571 1.23521 783.06828 FLUC INTERN> 17.44848 20.28999 0.00000 14.25423 12.82329 FLUC EXTERN> 17.78266 23.66440 0.00000 10.28519 0.00000 FLUC PRESS> 0.00000 522.04552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.91617230E-04 8.91617230E-04 E AT STEP 0 : -3770.4358 -3770.4358 CORR. COEFFICIENT : 0.41765000 0.41765000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 512000 1024.00000 -3790.17558 2025.11131 -5815.28688 296.80570 DYNA PROP> 21.14147 -3771.09183 2083.27029 19.08374 1228.87676 DYNA INTERN> 639.13467 969.53995 0.00000 404.27926 320.97991 DYNA EXTERN> -1842.96287 -3756.96898 0.00000 -2549.28882 0.00000 DYNA PRESS> 0.00000 -819.25118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512000 UPDECI: Nonbond update at step 512020 UPDECI: Nonbond update at step 512040 UPDECI: Nonbond update at step 512060 UPDECI: Nonbond update at step 512080 DYNA> 512100 1024.20000 -3788.56681 2006.36727 -5794.93408 294.05852 DYNA PROP> 21.57337 -3771.20557 2066.10754 17.36124 2722.57707 DYNA INTERN> 677.27272 944.31762 0.00000 381.69185 317.00478 DYNA EXTERN> -1822.92104 -3743.43752 0.00000 -2548.86248 0.00000 DYNA PRESS> 0.00000 -1815.05138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512100 UPDECI: Nonbond update at step 512120 UPDECI: Nonbond update at step 512140 UPDECI: Nonbond update at step 512160 UPDECI: Nonbond update at step 512180 DYNA> 512200 1024.40000 -3789.02101 2033.36120 -5822.38221 298.01483 DYNA PROP> 21.28051 -3770.62386 2092.10549 18.39715 1105.77724 DYNA INTERN> 661.55881 929.61046 0.00000 393.59291 319.34374 DYNA EXTERN> -1820.62656 -3758.74513 0.00000 -2547.11645 0.00000 DYNA PRESS> 0.00000 -737.18483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 512200 1024.40000 -3789.02101 2033.36120 -5822.38221 298.01483 DYNA PROP> 21.28051 -3764.93535 2092.10549 24.08566 1105.77724 DYNA INTERN> 661.55881 929.61046 0.00000 393.59291 319.34374 DYNA EXTERN> -1820.62656 -3758.74513 0.00000 -2547.11645 0.00000 DYNA PRESS> 0.00000 -737.18483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512200 UPDECI: Nonbond update at step 512220 UPDECI: Nonbond update at step 512240 UPDECI: Nonbond update at step 512260 UPDECI: Nonbond update at step 512280 DYNA> 512300 1024.60000 -3788.51303 2016.74617 -5805.25920 295.57968 DYNA PROP> 21.44510 -3770.54439 2076.37429 17.96864 3139.27641 DYNA INTERN> 678.60977 921.48563 0.00000 380.01419 310.26324 DYNA EXTERN> -1840.33502 -3710.41657 0.00000 -2544.88043 0.00000 DYNA PRESS> 0.00000 -2092.85094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512300 UPDECI: Nonbond update at step 512320 UPDECI: Nonbond update at step 512340 UPDECI: Nonbond update at step 512360 UPDECI: Nonbond update at step 512380 DYNA> 512400 1024.80000 -3789.62863 2035.73824 -5825.36687 298.36321 DYNA PROP> 21.33062 -3770.64166 2094.41142 18.98697 2783.92798 DYNA INTERN> 682.87138 908.01285 0.00000 401.38028 315.75420 DYNA EXTERN> -1857.43426 -3716.22408 0.00000 -2559.72724 0.00000 DYNA PRESS> 0.00000 -1855.95199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 512400 1024.80000 -3789.62863 2035.73824 -5825.36687 298.36321 DYNA PROP> 21.33062 -3770.15015 2094.41142 19.47848 2783.92798 DYNA INTERN> 682.87138 908.01285 0.00000 401.38028 315.75420 DYNA EXTERN> -1857.43426 -3716.22408 0.00000 -2559.72724 0.00000 DYNA PRESS> 0.00000 -1855.95199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512400 UPDECI: Nonbond update at step 512420 UPDECI: Nonbond update at step 512440 UPDECI: Nonbond update at step 512460 UPDECI: Nonbond update at step 512480 DYNA> 512500 1025.00000 -3789.59496 2000.24757 -5789.84253 293.16160 DYNA PROP> 21.14880 -3771.14200 2058.79055 18.45296 2135.68542 DYNA INTERN> 684.54164 913.75221 0.00000 397.80877 290.23065 DYNA EXTERN> -1803.77518 -3726.71860 0.00000 -2545.68204 0.00000 DYNA PRESS> 0.00000 -1423.79028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512500 UPDECI: Nonbond update at step 512520 UPDECI: Nonbond update at step 512540 UPDECI: Nonbond update at step 512560 UPDECI: Nonbond update at step 512580 DYNA> 512600 1025.20000 -3790.75706 2031.88723 -5822.64429 297.79880 DYNA PROP> 21.23125 -3770.65868 2089.58878 20.09838 1930.80021 DYNA INTERN> 659.19256 926.03248 0.00000 383.60415 295.49144 DYNA EXTERN> -1851.70886 -3682.26351 0.00000 -2552.99255 0.00000 DYNA PRESS> 0.00000 -1287.20014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 512600 1025.20000 -3790.75706 2031.88723 -5822.64429 297.79880 DYNA PROP> 21.23125 -3769.70730 2089.58878 21.04976 1930.80021 DYNA INTERN> 659.19256 926.03248 0.00000 383.60415 295.49144 DYNA EXTERN> -1851.70886 -3682.26351 0.00000 -2552.99255 0.00000 DYNA PRESS> 0.00000 -1287.20014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512600 UPDECI: Nonbond update at step 512620 UPDECI: Nonbond update at step 512640 UPDECI: Nonbond update at step 512660 UPDECI: Nonbond update at step 512680 DYNA> 512700 1025.40000 -3790.60024 2049.55310 -5840.15333 300.38795 DYNA PROP> 21.14303 -3770.88989 2107.49483 19.71034 3230.71045 DYNA INTERN> 646.16664 950.11794 0.00000 370.50174 328.27259 DYNA EXTERN> -1847.62371 -3715.17743 0.00000 -2572.41110 0.00000 DYNA PRESS> 0.00000 -2153.80697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512700 UPDECI: Nonbond update at step 512720 UPDECI: Nonbond update at step 512740 UPDECI: Nonbond update at step 512760 UPDECI: Nonbond update at step 512780 DYNA> 512800 1025.60000 -3790.72200 2049.89496 -5840.61696 300.43806 DYNA PROP> 21.09937 -3771.03132 2107.53214 19.69068 1068.56884 DYNA INTERN> 629.35854 908.90249 0.00000 383.61341 320.86261 DYNA EXTERN> -1865.31663 -3657.09625 0.00000 -2560.94113 0.00000 DYNA PRESS> 0.00000 -712.37923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 512800 1025.60000 -3790.72200 2049.89496 -5840.61696 300.43806 DYNA PROP> 21.09937 -3773.56080 2107.53214 17.16120 1068.56884 DYNA INTERN> 629.35854 908.90249 0.00000 383.61341 320.86261 DYNA EXTERN> -1865.31663 -3657.09625 0.00000 -2560.94113 0.00000 DYNA PRESS> 0.00000 -712.37923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512800 UPDECI: Nonbond update at step 512820 UPDECI: Nonbond update at step 512840 UPDECI: Nonbond update at step 512860 UPDECI: Nonbond update at step 512880 DYNA> 512900 1025.80000 -3790.51112 2027.76773 -5818.27885 297.19503 DYNA PROP> 21.33986 -3770.82627 2085.14515 19.68485 2451.27857 DYNA INTERN> 685.24087 903.95843 0.00000 390.91274 283.76812 DYNA EXTERN> -1814.69502 -3715.45630 0.00000 -2552.00770 0.00000 DYNA PRESS> 0.00000 -1634.18571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 512900 UPDECI: Nonbond update at step 512920 UPDECI: Nonbond update at step 512940 UPDECI: Nonbond update at step 512960 UPDECI: Nonbond update at step 512980 DYNA> 513000 1026.00000 -3788.33868 1999.29528 -5787.63395 293.02203 DYNA PROP> 21.42367 -3769.80983 2058.13778 18.52885 2279.59841 DYNA INTERN> 674.92213 918.96231 0.00000 386.53478 311.33033 DYNA EXTERN> -1833.66880 -3697.94985 0.00000 -2547.76485 0.00000 DYNA PRESS> 0.00000 -1519.73227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1026.00000 -3790.06411 2030.83345 -5820.89755 297.64435 AVER PROP> 21.18453 -3770.72959 2088.84036 19.33452 2048.81307 AVER INTERN> 661.76118 933.97141 0.00000 385.06341 303.04074 AVER EXTERN> -1839.41678 -3713.00336 0.00000 -2552.31415 0.00000 AVER PRESS> 0.00000 -1365.87538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1026.00000 1.08935 26.36821 26.98701 3.86460 FLUC PROP> 0.21247 0.33595 25.76409 1.13192 774.32920 FLUC INTERN> 18.55928 22.07481 0.00000 14.32057 11.36672 FLUC EXTERN> 21.58761 28.28838 0.00000 8.17821 0.00000 FLUC PRESS> 0.00000 516.21947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.46773066E-05 2.46773066E-05 E AT STEP 0 : -3770.7419 -3770.7419 CORR. COEFFICIENT : 2.12049201E-02 2.12049201E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 513000 1026.00000 -3788.33868 1999.29528 -5787.63395 293.02203 DYNA PROP> 21.42367 -3769.87017 2058.13778 18.46850 2279.59841 DYNA INTERN> 674.92213 918.96231 0.00000 386.53478 311.33033 DYNA EXTERN> -1833.66880 -3697.94985 0.00000 -2547.76485 0.00000 DYNA PRESS> 0.00000 -1519.73227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513000 UPDECI: Nonbond update at step 513020 UPDECI: Nonbond update at step 513040 UPDECI: Nonbond update at step 513060 UPDECI: Nonbond update at step 513080 DYNA> 513100 1026.20000 -3787.90633 2014.23523 -5802.14157 295.21167 DYNA PROP> 21.45551 -3770.83969 2074.09638 17.06665 1715.56600 DYNA INTERN> 663.93274 945.80538 0.00000 366.71225 298.00501 DYNA EXTERN> -1831.24539 -3681.44399 0.00000 -2563.90757 0.00000 DYNA PRESS> 0.00000 -1143.71067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513100 UPDECI: Nonbond update at step 513120 UPDECI: Nonbond update at step 513140 UPDECI: Nonbond update at step 513160 UPDECI: Nonbond update at step 513180 DYNA> 513200 1026.40000 -3789.34059 2063.04473 -5852.38531 302.36532 DYNA PROP> 21.22221 -3769.42070 2120.85843 19.91989 2726.21407 DYNA INTERN> 677.59589 910.93225 0.00000 370.07997 292.79317 DYNA EXTERN> -1821.24921 -3734.42486 0.00000 -2548.11253 0.00000 DYNA PRESS> 0.00000 -1817.47605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 513200 1026.40000 -3789.34059 2063.04473 -5852.38531 302.36532 DYNA PROP> 21.22221 -3767.36536 2120.85843 21.97523 2726.21407 DYNA INTERN> 677.59589 910.93225 0.00000 370.07997 292.79317 DYNA EXTERN> -1821.24921 -3734.42486 0.00000 -2548.11253 0.00000 DYNA PRESS> 0.00000 -1817.47605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513200 UPDECI: Nonbond update at step 513220 UPDECI: Nonbond update at step 513240 UPDECI: Nonbond update at step 513260 UPDECI: Nonbond update at step 513280 DYNA> 513300 1026.60000 -3787.94149 2020.41372 -5808.35521 296.11721 DYNA PROP> 21.32781 -3769.26168 2079.39218 18.67981 1873.08690 DYNA INTERN> 671.29822 941.15257 0.00000 380.75369 318.61990 DYNA EXTERN> -1855.90412 -3715.28089 0.00000 -2548.99459 0.00000 DYNA PRESS> 0.00000 -1248.72460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513300 UPDECI: Nonbond update at step 513320 UPDECI: Nonbond update at step 513340 UPDECI: Nonbond update at step 513360 UPDECI: Nonbond update at step 513380 DYNA> 513400 1026.80000 -3785.99982 2026.88427 -5812.88409 297.06555 DYNA PROP> 21.73243 -3769.61545 2087.78956 16.38437 1957.04546 DYNA INTERN> 685.42901 898.71938 0.00000 386.39939 327.97748 DYNA EXTERN> -1855.52419 -3702.51816 0.00000 -2553.36699 0.00000 DYNA PRESS> 0.00000 -1304.69697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 513400 1026.80000 -3785.99982 2026.88427 -5812.88409 297.06555 DYNA PROP> 21.73243 -3771.70873 2087.78956 14.29109 1957.04546 DYNA INTERN> 685.42901 898.71938 0.00000 386.39939 327.97748 DYNA EXTERN> -1855.52419 -3702.51816 0.00000 -2553.36699 0.00000 DYNA PRESS> 0.00000 -1304.69697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513400 UPDECI: Nonbond update at step 513420 UPDECI: Nonbond update at step 513440 UPDECI: Nonbond update at step 513460 UPDECI: Nonbond update at step 513480 DYNA> 513500 1027.00000 -3787.84432 2009.91706 -5797.76138 294.57879 DYNA PROP> 21.42750 -3769.99265 2069.72269 17.85168 1664.80292 DYNA INTERN> 651.46422 969.84283 0.00000 376.91673 302.11408 DYNA EXTERN> -1830.60396 -3710.10075 0.00000 -2557.39453 0.00000 DYNA PRESS> 0.00000 -1109.86861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513500 UPDECI: Nonbond update at step 513520 UPDECI: Nonbond update at step 513540 UPDECI: Nonbond update at step 513560 UPDECI: Nonbond update at step 513580 DYNA> 513600 1027.20000 -3788.49151 2041.61159 -5830.10310 299.22402 DYNA PROP> 21.38975 -3768.38889 2100.12051 20.10263 2986.40361 DYNA INTERN> 698.20687 930.08084 0.00000 380.75920 289.34152 DYNA EXTERN> -1844.49196 -3743.61786 0.00000 -2540.38170 0.00000 DYNA PRESS> 0.00000 -1990.93574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 513600 1027.20000 -3788.49151 2041.61159 -5830.10310 299.22402 DYNA PROP> 21.38975 -3768.22170 2100.12051 20.26981 2986.40361 DYNA INTERN> 698.20687 930.08084 0.00000 380.75920 289.34152 DYNA EXTERN> -1844.49196 -3743.61786 0.00000 -2540.38170 0.00000 DYNA PRESS> 0.00000 -1990.93574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513600 UPDECI: Nonbond update at step 513620 UPDECI: Nonbond update at step 513640 UPDECI: Nonbond update at step 513660 UPDECI: Nonbond update at step 513680 DYNA> 513700 1027.40000 -3788.84570 2040.01746 -5828.86317 298.99038 DYNA PROP> 21.02665 -3767.78679 2097.44533 21.05891 1428.05387 DYNA INTERN> 669.91292 967.00450 0.00000 372.91074 291.20771 DYNA EXTERN> -1850.67386 -3738.24322 0.00000 -2540.98196 0.00000 DYNA PRESS> 0.00000 -952.03591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513700 UPDECI: Nonbond update at step 513720 UPDECI: Nonbond update at step 513740 UPDECI: Nonbond update at step 513760 UPDECI: Nonbond update at step 513780 DYNA> 513800 1027.60000 -3785.92311 2007.21158 -5793.13469 294.18227 DYNA PROP> 21.27750 -3767.25093 2066.71723 18.67217 963.31162 DYNA INTERN> 662.26318 965.13162 0.00000 385.01816 290.58255 DYNA EXTERN> -1859.22269 -3695.38062 0.00000 -2541.52691 0.00000 DYNA PRESS> 0.00000 -642.20775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 513800 1027.60000 -3785.92311 2007.21158 -5793.13469 294.18227 DYNA PROP> 21.27750 -3764.43081 2066.71723 21.49229 963.31162 DYNA INTERN> 662.26318 965.13162 0.00000 385.01816 290.58255 DYNA EXTERN> -1859.22269 -3695.38062 0.00000 -2541.52691 0.00000 DYNA PRESS> 0.00000 -642.20775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513800 UPDECI: Nonbond update at step 513820 UPDECI: Nonbond update at step 513840 UPDECI: Nonbond update at step 513860 UPDECI: Nonbond update at step 513880 DYNA> 513900 1027.80000 -3786.74485 2030.01717 -5816.76201 297.52471 DYNA PROP> 21.19572 -3767.33026 2088.82974 19.41458 1741.41628 DYNA INTERN> 652.54142 943.55320 0.00000 392.65790 296.46984 DYNA EXTERN> -1891.01310 -3674.36938 0.00000 -2536.60189 0.00000 DYNA PRESS> 0.00000 -1160.94418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 513900 UPDECI: Nonbond update at step 513920 UPDECI: Nonbond update at step 513940 UPDECI: Nonbond update at step 513960 UPDECI: Nonbond update at step 513980 DYNA> 514000 1028.00000 -3786.97083 2067.67396 -5854.64479 303.04380 DYNA PROP> 21.48605 -3768.01613 2127.25151 18.95470 1668.98395 DYNA INTERN> 682.43260 907.64249 0.00000 374.71342 290.60845 DYNA EXTERN> -1838.17469 -3731.32387 0.00000 -2540.54320 0.00000 DYNA PRESS> 0.00000 -1112.65597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1028.00000 -3788.31126 2031.92416 -5820.23543 297.80421 AVER PROP> 21.26337 -3768.82764 2090.37689 19.48363 2088.74370 AVER INTERN> 666.04654 938.82059 0.00000 378.21901 300.35157 AVER EXTERN> -1843.14843 -3713.02790 0.00000 -2547.49681 0.00000 AVER PRESS> 0.00000 -1392.49580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1028.00000 1.51046 25.19609 25.93244 3.69281 FLUC PROP> 0.20712 1.16843 24.54561 1.14109 706.15384 FLUC INTERN> 17.46978 20.47453 0.00000 12.88869 11.54773 FLUC EXTERN> 19.77405 19.54587 0.00000 9.08586 0.00000 FLUC PRESS> 0.00000 470.76923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.71883779E-03 3.71883779E-03 E AT STEP 0 : -3770.6889 -3770.6889 CORR. COEFFICIENT : 0.91878760 0.91878760 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 514000 1028.00000 -3786.97083 2067.67396 -5854.64479 303.04380 DYNA PROP> 21.48605 -3767.99596 2127.25151 18.97487 1668.98395 DYNA INTERN> 682.43260 907.64249 0.00000 374.71342 290.60845 DYNA EXTERN> -1838.17469 -3731.32387 0.00000 -2540.54320 0.00000 DYNA PRESS> 0.00000 -1112.65597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514000 UPDECI: Nonbond update at step 514020 UPDECI: Nonbond update at step 514040 UPDECI: Nonbond update at step 514060 UPDECI: Nonbond update at step 514080 DYNA> 514100 1028.20000 -3786.42423 2031.95075 -5818.37499 297.80811 DYNA PROP> 21.08855 -3767.24650 2091.25121 19.17773 3232.57170 DYNA INTERN> 630.47768 974.94184 0.00000 400.32148 291.32867 DYNA EXTERN> -1859.61206 -3709.94462 0.00000 -2545.88797 0.00000 DYNA PRESS> 0.00000 -2155.04780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514100 UPDECI: Nonbond update at step 514120 UPDECI: Nonbond update at step 514140 UPDECI: Nonbond update at step 514160 UPDECI: Nonbond update at step 514180 DYNA> 514200 1028.40000 -3787.28074 2056.04995 -5843.33069 301.34015 DYNA PROP> 21.04542 -3767.27491 2114.25534 20.00583 1527.42275 DYNA INTERN> 622.85551 961.78325 0.00000 392.54194 326.81094 DYNA EXTERN> -1881.92136 -3709.91568 0.00000 -2555.48527 0.00000 DYNA PRESS> 0.00000 -1018.28183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 514200 1028.40000 -3787.28074 2056.04995 -5843.33069 301.34015 DYNA PROP> 21.04542 -3769.58816 2114.25534 17.69259 1527.42275 DYNA INTERN> 622.85551 961.78325 0.00000 392.54194 326.81094 DYNA EXTERN> -1881.92136 -3709.91568 0.00000 -2555.48527 0.00000 DYNA PRESS> 0.00000 -1018.28183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514200 UPDECI: Nonbond update at step 514220 UPDECI: Nonbond update at step 514240 UPDECI: Nonbond update at step 514260 UPDECI: Nonbond update at step 514280 DYNA> 514300 1028.60000 -3787.60991 2026.39471 -5814.00462 296.99380 DYNA PROP> 21.26439 -3767.38798 2085.25271 20.22194 3062.78647 DYNA INTERN> 675.77486 933.94535 0.00000 370.78224 299.81710 DYNA EXTERN> -1816.20899 -3713.43208 0.00000 -2564.68309 0.00000 DYNA PRESS> 0.00000 -2041.85765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514300 UPDECI: Nonbond update at step 514320 UPDECI: Nonbond update at step 514340 UPDECI: Nonbond update at step 514360 UPDECI: Nonbond update at step 514380 DYNA> 514400 1028.80000 -3787.10452 2033.23394 -5820.33846 297.99617 DYNA PROP> 21.41028 -3767.63063 2092.61613 19.47389 1380.78548 DYNA INTERN> 655.91416 929.89408 0.00000 392.42408 303.27279 DYNA EXTERN> -1850.27073 -3693.15895 0.00000 -2558.41389 0.00000 DYNA PRESS> 0.00000 -920.52366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 514400 1028.80000 -3787.10452 2033.23394 -5820.33846 297.99617 DYNA PROP> 21.41028 -3767.22292 2092.61613 19.88160 1380.78548 DYNA INTERN> 655.91416 929.89408 0.00000 392.42408 303.27279 DYNA EXTERN> -1850.27073 -3693.15895 0.00000 -2558.41389 0.00000 DYNA PRESS> 0.00000 -920.52366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514400 UPDECI: Nonbond update at step 514420 UPDECI: Nonbond update at step 514440 UPDECI: Nonbond update at step 514460 UPDECI: Nonbond update at step 514480 DYNA> 514500 1029.00000 -3787.29269 2023.23397 -5810.52666 296.53055 DYNA PROP> 21.32750 -3767.68470 2082.54256 19.60799 1128.03017 DYNA INTERN> 629.58384 954.44159 0.00000 371.20206 297.70075 DYNA EXTERN> -1811.01690 -3694.65068 0.00000 -2557.78732 0.00000 DYNA PRESS> 0.00000 -752.02011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514500 UPDECI: Nonbond update at step 514520 UPDECI: Nonbond update at step 514540 UPDECI: Nonbond update at step 514560 UPDECI: Nonbond update at step 514580 DYNA> 514600 1029.20000 -3787.39191 2034.91942 -5822.31132 298.24320 DYNA PROP> 21.43872 -3768.53645 2094.78472 18.85546 2696.18579 DYNA INTERN> 682.66922 918.40929 0.00000 391.46492 289.11677 DYNA EXTERN> -1824.27132 -3722.81452 0.00000 -2556.88570 0.00000 DYNA PRESS> 0.00000 -1797.45720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 514600 1029.20000 -3787.39191 2034.91942 -5822.31132 298.24320 DYNA PROP> 21.43872 -3763.47719 2094.78472 23.91472 2696.18579 DYNA INTERN> 682.66922 918.40929 0.00000 391.46492 289.11677 DYNA EXTERN> -1824.27132 -3722.81452 0.00000 -2556.88570 0.00000 DYNA PRESS> 0.00000 -1797.45720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514600 UPDECI: Nonbond update at step 514620 UPDECI: Nonbond update at step 514640 UPDECI: Nonbond update at step 514660 UPDECI: Nonbond update at step 514680 DYNA> 514700 1029.40000 -3788.26984 2020.48678 -5808.75662 296.12792 DYNA PROP> 21.41115 -3767.53828 2079.06386 20.73156 2251.53028 DYNA INTERN> 666.54095 928.96953 0.00000 380.61160 303.28672 DYNA EXTERN> -1823.40710 -3717.53971 0.00000 -2547.21860 0.00000 DYNA PRESS> 0.00000 -1501.02019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514700 UPDECI: Nonbond update at step 514720 UPDECI: Nonbond update at step 514740 UPDECI: Nonbond update at step 514760 UPDECI: Nonbond update at step 514780 DYNA> 514800 1029.60000 -3786.30986 2023.42783 -5809.73770 296.55896 DYNA PROP> 21.59666 -3766.59058 2082.88334 19.71928 2021.31072 DYNA INTERN> 683.77533 905.33468 0.00000 366.86121 291.43353 DYNA EXTERN> -1837.81603 -3683.70298 0.00000 -2535.62344 0.00000 DYNA PRESS> 0.00000 -1347.54048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 514800 1029.60000 -3786.30986 2023.42783 -5809.73770 296.55896 DYNA PROP> 21.59666 -3757.91930 2082.88334 28.39057 2021.31072 DYNA INTERN> 683.77533 905.33468 0.00000 366.86121 291.43353 DYNA EXTERN> -1837.81603 -3683.70298 0.00000 -2535.62344 0.00000 DYNA PRESS> 0.00000 -1347.54048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514800 UPDECI: Nonbond update at step 514820 UPDECI: Nonbond update at step 514840 UPDECI: Nonbond update at step 514860 UPDECI: Nonbond update at step 514880 DYNA> 514900 1029.80000 -3785.95095 2002.17436 -5788.12531 293.44400 DYNA PROP> 21.17605 -3765.83671 2060.92184 20.11424 1144.71945 DYNA INTERN> 650.95252 966.30220 0.00000 370.05501 297.95134 DYNA EXTERN> -1824.30582 -3718.97529 0.00000 -2530.10527 0.00000 DYNA PRESS> 0.00000 -763.14630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 514900 UPDECI: Nonbond update at step 514920 UPDECI: Nonbond update at step 514940 UPDECI: Nonbond update at step 514960 UPDECI: Nonbond update at step 514980 DYNA> 515000 1030.00000 -3785.50798 2004.24738 -5789.75536 293.74783 DYNA PROP> 21.39741 -3765.55383 2063.15184 19.95415 2322.23674 DYNA INTERN> 662.86448 928.55272 0.00000 406.82635 284.89172 DYNA EXTERN> -1841.90961 -3699.03265 0.00000 -2531.94838 0.00000 DYNA PRESS> 0.00000 -1548.15782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1030.00000 -3786.87518 2028.17585 -5815.05103 297.25485 AVER PROP> 21.35927 -3767.16513 2087.30747 19.71005 2076.18287 AVER INTERN> 666.14692 934.87845 0.00000 381.06248 300.54481 AVER EXTERN> -1837.95514 -3711.02232 0.00000 -2548.70623 0.00000 AVER PRESS> 0.00000 -1384.12191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1030.00000 1.42215 25.12364 25.84733 3.68219 FLUC PROP> 0.24517 0.80498 24.39120 1.29023 662.87473 FLUC INTERN> 17.30057 19.98402 0.00000 13.33281 12.80993 FLUC EXTERN> 19.23667 15.07297 0.00000 11.30719 0.00000 FLUC PRESS> 0.00000 441.91648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.27364707E-03 1.27364707E-03 E AT STEP 0 : -3767.8026 -3767.8026 CORR. COEFFICIENT : 0.45674681 0.45674681 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 515000 1030.00000 -3785.50798 2004.24738 -5789.75536 293.74783 DYNA PROP> 21.39741 -3767.42509 2063.15184 18.08289 2322.23674 DYNA INTERN> 662.86448 928.55272 0.00000 406.82635 284.89172 DYNA EXTERN> -1841.90961 -3699.03265 0.00000 -2531.94838 0.00000 DYNA PRESS> 0.00000 -1548.15782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515000 UPDECI: Nonbond update at step 515020 UPDECI: Nonbond update at step 515040 UPDECI: Nonbond update at step 515060 UPDECI: Nonbond update at step 515080 DYNA> 515100 1030.20000 -3784.42505 1993.80310 -5778.22815 292.21708 DYNA PROP> 21.28614 -3765.76189 2053.51729 18.66316 784.03314 DYNA INTERN> 674.22755 920.41903 0.00000 387.76329 314.67125 DYNA EXTERN> -1834.94501 -3692.23154 0.00000 -2548.13271 0.00000 DYNA PRESS> 0.00000 -522.68876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515100 UPDECI: Nonbond update at step 515120 UPDECI: Nonbond update at step 515140 UPDECI: Nonbond update at step 515160 UPDECI: Nonbond update at step 515180 DYNA> 515200 1030.40000 -3786.58797 2071.11890 -5857.70687 303.54869 DYNA PROP> 21.19977 -3765.98770 2129.25351 20.60027 2251.04622 DYNA INTERN> 659.31617 920.18609 0.00000 379.29866 281.52673 DYNA EXTERN> -1830.29772 -3724.87943 0.00000 -2542.85737 0.00000 DYNA PRESS> 0.00000 -1500.69748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 515200 1030.40000 -3786.58797 2071.11890 -5857.70687 303.54869 DYNA PROP> 21.19977 -3770.74716 2129.25351 15.84081 2251.04622 DYNA INTERN> 659.31617 920.18609 0.00000 379.29866 281.52673 DYNA EXTERN> -1830.29772 -3724.87943 0.00000 -2542.85737 0.00000 DYNA PRESS> 0.00000 -1500.69748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515200 UPDECI: Nonbond update at step 515220 UPDECI: Nonbond update at step 515240 UPDECI: Nonbond update at step 515260 UPDECI: Nonbond update at step 515280 DYNA> 515300 1030.60000 -3785.74507 2042.84773 -5828.59280 299.40520 DYNA PROP> 21.27352 -3766.14746 2102.00352 19.59760 2719.98495 DYNA INTERN> 676.69059 910.66137 0.00000 406.11788 303.25265 DYNA EXTERN> -1885.92960 -3695.41202 0.00000 -2543.97367 0.00000 DYNA PRESS> 0.00000 -1813.32330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515300 UPDECI: Nonbond update at step 515320 UPDECI: Nonbond update at step 515340 UPDECI: Nonbond update at step 515360 UPDECI: Nonbond update at step 515380 DYNA> 515400 1030.80000 -3785.64060 2050.72943 -5836.37003 300.56036 DYNA PROP> 21.11921 -3765.54282 2109.52260 20.09778 2001.85023 DYNA INTERN> 651.38555 942.36212 0.00000 377.14249 302.60071 DYNA EXTERN> -1854.85916 -3720.34380 0.00000 -2534.65794 0.00000 DYNA PRESS> 0.00000 -1334.56682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 515400 1030.80000 -3785.64060 2050.72943 -5836.37003 300.56036 DYNA PROP> 21.11921 -3763.76268 2109.52260 21.87792 2001.85023 DYNA INTERN> 651.38555 942.36212 0.00000 377.14249 302.60071 DYNA EXTERN> -1854.85916 -3720.34380 0.00000 -2534.65794 0.00000 DYNA PRESS> 0.00000 -1334.56682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515400 UPDECI: Nonbond update at step 515420 UPDECI: Nonbond update at step 515440 UPDECI: Nonbond update at step 515460 UPDECI: Nonbond update at step 515480 DYNA> 515500 1031.00000 -3787.49001 2072.49413 -5859.98415 303.75025 DYNA PROP> 20.83910 -3765.35411 2128.90242 22.13590 4082.98558 DYNA INTERN> 653.35590 932.09959 0.00000 356.88831 309.42969 DYNA EXTERN> -1864.38177 -3709.85757 0.00000 -2537.51829 0.00000 DYNA PRESS> 0.00000 -2721.99038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515500 UPDECI: Nonbond update at step 515520 UPDECI: Nonbond update at step 515540 UPDECI: Nonbond update at step 515560 UPDECI: Nonbond update at step 515580 DYNA> 515600 1031.20000 -3784.82790 2044.72147 -5829.54937 299.67982 DYNA PROP> 21.26450 -3765.28466 2103.86282 19.54324 1853.61288 DYNA INTERN> 642.98781 937.50886 0.00000 419.01570 303.29378 DYNA EXTERN> -1852.66932 -3730.84262 0.00000 -2548.84357 0.00000 DYNA PRESS> 0.00000 -1235.74192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 515600 1031.20000 -3784.82790 2044.72147 -5829.54937 299.67982 DYNA PROP> 21.26450 -3761.55243 2103.86282 23.27547 1853.61288 DYNA INTERN> 642.98781 937.50886 0.00000 419.01570 303.29378 DYNA EXTERN> -1852.66932 -3730.84262 0.00000 -2548.84357 0.00000 DYNA PRESS> 0.00000 -1235.74192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515600 UPDECI: Nonbond update at step 515620 UPDECI: Nonbond update at step 515640 UPDECI: Nonbond update at step 515660 UPDECI: Nonbond update at step 515680 DYNA> 515700 1031.40000 -3784.04745 2055.16685 -5839.21431 301.21072 DYNA PROP> 21.44307 -3764.95809 2115.28188 19.08937 1269.99763 DYNA INTERN> 661.78493 935.64860 0.00000 385.19997 308.01738 DYNA EXTERN> -1881.67181 -3712.80112 0.00000 -2535.39226 0.00000 DYNA PRESS> 0.00000 -846.66508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515700 UPDECI: Nonbond update at step 515720 UPDECI: Nonbond update at step 515740 UPDECI: Nonbond update at step 515760 UPDECI: Nonbond update at step 515780 DYNA> 515800 1031.60000 -3785.53356 2042.41163 -5827.94519 299.34128 DYNA PROP> 21.25920 -3764.68998 2101.02717 20.84359 2526.79542 DYNA INTERN> 668.51665 926.74357 0.00000 392.73300 329.49597 DYNA EXTERN> -1864.59799 -3753.69226 0.00000 -2527.14413 0.00000 DYNA PRESS> 0.00000 -1684.53028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 515800 1031.60000 -3785.53356 2042.41163 -5827.94519 299.34128 DYNA PROP> 21.25920 -3768.25500 2101.02717 17.27857 2526.79542 DYNA INTERN> 668.51665 926.74357 0.00000 392.73300 329.49597 DYNA EXTERN> -1864.59799 -3753.69226 0.00000 -2527.14413 0.00000 DYNA PRESS> 0.00000 -1684.53028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515800 UPDECI: Nonbond update at step 515820 UPDECI: Nonbond update at step 515840 UPDECI: Nonbond update at step 515860 UPDECI: Nonbond update at step 515880 DYNA> 515900 1031.80000 -3784.84640 2054.94368 -5839.79007 301.17801 DYNA PROP> 21.45645 -3764.95489 2114.83101 19.89150 1845.18860 DYNA INTERN> 653.74548 944.53730 0.00000 371.34506 305.37917 DYNA EXTERN> -1884.02136 -3702.25887 0.00000 -2528.51685 0.00000 DYNA PRESS> 0.00000 -1230.12573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 515900 UPDECI: Nonbond update at step 515920 UPDECI: Nonbond update at step 515940 UPDECI: Nonbond update at step 515960 UPDECI: Nonbond update at step 515980 DYNA> 516000 1032.00000 -3784.68172 2026.15981 -5810.84154 296.95937 DYNA PROP> 21.60872 -3765.53974 2086.79648 19.14198 1851.80887 DYNA INTERN> 687.61094 924.50593 0.00000 382.47807 313.64072 DYNA EXTERN> -1875.73151 -3707.81784 0.00000 -2535.52785 0.00000 DYNA PRESS> 0.00000 -1234.53925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1032.00000 -3785.10021 2032.58826 -5817.68846 297.90154 AVER PROP> 21.36474 -3765.34706 2091.85461 19.75315 2122.80983 AVER INTERN> 667.04148 937.28602 0.00000 385.59984 305.31222 AVER EXTERN> -1857.02130 -3718.03888 0.00000 -2537.86784 0.00000 AVER PRESS> 0.00000 -1415.20655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1032.00000 1.14501 24.66170 25.31658 3.61448 FLUC PROP> 0.22733 0.44324 24.04505 1.18644 840.90497 FLUC INTERN> 17.87242 22.55917 0.00000 13.61225 11.68921 FLUC EXTERN> 19.64787 17.46616 0.00000 8.48750 0.00000 FLUC PRESS> 0.00000 560.60331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08053894E-03 1.08053894E-03 E AT STEP 0 : -3765.8879 -3765.8879 CORR. COEFFICIENT : 0.70373399 0.70373399 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 516000 1032.00000 -3784.68172 2026.15981 -5810.84154 296.95937 DYNA PROP> 21.60872 -3770.37575 2086.79648 14.30597 1851.80887 DYNA INTERN> 687.61094 924.50593 0.00000 382.47807 313.64072 DYNA EXTERN> -1875.73151 -3707.81784 0.00000 -2535.52785 0.00000 DYNA PRESS> 0.00000 -1234.53925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516000 UPDECI: Nonbond update at step 516020 UPDECI: Nonbond update at step 516040 UPDECI: Nonbond update at step 516060 UPDECI: Nonbond update at step 516080 DYNA> 516100 1032.20000 -3786.36820 2064.37553 -5850.74373 302.56037 DYNA PROP> 21.27128 -3765.19177 2122.99942 21.17642 1600.37913 DYNA INTERN> 679.36826 930.97688 0.00000 379.93870 276.95063 DYNA EXTERN> -1862.31970 -3716.81444 0.00000 -2538.84406 0.00000 DYNA PRESS> 0.00000 -1066.91942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516100 UPDECI: Nonbond update at step 516120 UPDECI: Nonbond update at step 516140 UPDECI: Nonbond update at step 516160 UPDECI: Nonbond update at step 516180 DYNA> 516200 1032.40000 -3785.81619 2049.27745 -5835.09364 300.34755 DYNA PROP> 21.32922 -3765.55433 2108.91852 20.26186 1827.85622 DYNA INTERN> 662.06807 964.40515 0.00000 366.36711 309.87495 DYNA EXTERN> -1892.10144 -3715.09095 0.00000 -2530.61653 0.00000 DYNA PRESS> 0.00000 -1218.57082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 516200 1032.40000 -3785.81619 2049.27745 -5835.09364 300.34755 DYNA PROP> 21.32922 -3769.92208 2108.91852 15.89411 1827.85622 DYNA INTERN> 662.06807 964.40515 0.00000 366.36711 309.87495 DYNA EXTERN> -1892.10144 -3715.09095 0.00000 -2530.61653 0.00000 DYNA PRESS> 0.00000 -1218.57082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516200 UPDECI: Nonbond update at step 516220 UPDECI: Nonbond update at step 516240 UPDECI: Nonbond update at step 516260 UPDECI: Nonbond update at step 516280 DYNA> 516300 1032.60000 -3785.44349 2024.27904 -5809.72253 296.68372 DYNA PROP> 21.61252 -3765.14582 2083.97657 20.29767 -249.52686 DYNA INTERN> 657.79044 912.49252 0.00000 371.64428 322.99012 DYNA EXTERN> -1788.15857 -3777.07486 0.00000 -2509.40647 0.00000 DYNA PRESS> 0.00000 166.35124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516300 UPDECI: Nonbond update at step 516320 UPDECI: Nonbond update at step 516340 UPDECI: Nonbond update at step 516360 UPDECI: Nonbond update at step 516380 DYNA> 516400 1032.80000 -3784.92228 2070.82754 -5855.74982 303.50599 DYNA PROP> 21.66844 -3765.20472 2131.11357 19.71756 2588.85534 DYNA INTERN> 682.94871 931.82530 0.00000 382.62244 274.40936 DYNA EXTERN> -1854.17350 -3737.66287 0.00000 -2535.71926 0.00000 DYNA PRESS> 0.00000 -1725.90356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 516400 1032.80000 -3784.92228 2070.82754 -5855.74982 303.50599 DYNA PROP> 21.66844 -3762.25294 2131.11357 22.66934 2588.85534 DYNA INTERN> 682.94871 931.82530 0.00000 382.62244 274.40936 DYNA EXTERN> -1854.17350 -3737.66287 0.00000 -2535.71926 0.00000 DYNA PRESS> 0.00000 -1725.90356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516400 UPDECI: Nonbond update at step 516420 UPDECI: Nonbond update at step 516440 UPDECI: Nonbond update at step 516460 UPDECI: Nonbond update at step 516480 DYNA> 516500 1033.00000 -3787.00462 2049.35680 -5836.36142 300.35918 DYNA PROP> 21.38029 -3765.39018 2107.97529 21.61444 1711.50261 DYNA INTERN> 695.56931 896.01765 0.00000 396.09458 293.22808 DYNA EXTERN> -1860.72857 -3720.65193 0.00000 -2535.89055 0.00000 DYNA PRESS> 0.00000 -1141.00174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516500 UPDECI: Nonbond update at step 516520 UPDECI: Nonbond update at step 516540 UPDECI: Nonbond update at step 516560 UPDECI: Nonbond update at step 516580 DYNA> 516600 1033.20000 -3786.19916 2054.38553 -5840.58469 301.09621 DYNA PROP> 21.33556 -3764.80811 2112.90409 21.39105 618.33919 DYNA INTERN> 669.73184 924.84338 0.00000 391.55467 299.15033 DYNA EXTERN> -1837.44860 -3742.43865 0.00000 -2545.97766 0.00000 DYNA PRESS> 0.00000 -412.22613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 516600 1033.20000 -3786.19916 2054.38553 -5840.58469 301.09621 DYNA PROP> 21.33556 -3760.52471 2112.90409 25.67445 618.33919 DYNA INTERN> 669.73184 924.84338 0.00000 391.55467 299.15033 DYNA EXTERN> -1837.44860 -3742.43865 0.00000 -2545.97766 0.00000 DYNA PRESS> 0.00000 -412.22613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516600 UPDECI: Nonbond update at step 516620 UPDECI: Nonbond update at step 516640 UPDECI: Nonbond update at step 516660 UPDECI: Nonbond update at step 516680 DYNA> 516700 1033.40000 -3785.77972 2033.58416 -5819.36388 298.04750 DYNA PROP> 21.26006 -3764.58219 2092.28242 21.19753 2268.17780 DYNA INTERN> 675.25804 943.81620 0.00000 360.40179 308.11040 DYNA EXTERN> -1850.60820 -3709.41830 0.00000 -2546.92379 0.00000 DYNA PRESS> 0.00000 -1512.11854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516700 UPDECI: Nonbond update at step 516720 UPDECI: Nonbond update at step 516740 UPDECI: Nonbond update at step 516760 UPDECI: Nonbond update at step 516780 DYNA> 516800 1033.60000 -3785.61367 2043.76037 -5829.37404 299.53896 DYNA PROP> 21.03291 -3763.85279 2101.45380 21.76088 2773.19153 DYNA INTERN> 649.05177 969.21817 0.00000 359.98023 312.12287 DYNA EXTERN> -1844.32974 -3727.44800 0.00000 -2547.96936 0.00000 DYNA PRESS> 0.00000 -1848.79436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 516800 1033.60000 -3785.61367 2043.76037 -5829.37404 299.53896 DYNA PROP> 21.03291 -3767.51379 2101.45380 18.09988 2773.19153 DYNA INTERN> 649.05177 969.21817 0.00000 359.98023 312.12287 DYNA EXTERN> -1844.32974 -3727.44800 0.00000 -2547.96936 0.00000 DYNA PRESS> 0.00000 -1848.79436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516800 UPDECI: Nonbond update at step 516820 UPDECI: Nonbond update at step 516840 UPDECI: Nonbond update at step 516860 UPDECI: Nonbond update at step 516880 DYNA> 516900 1033.80000 -3783.87564 2044.03517 -5827.91082 299.57923 DYNA PROP> 21.25456 -3763.77167 2102.53013 20.10397 922.62215 DYNA INTERN> 650.21132 941.82965 0.00000 375.63822 297.18078 DYNA EXTERN> -1859.16463 -3696.32760 0.00000 -2537.27855 0.00000 DYNA PRESS> 0.00000 -615.08143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 516900 UPDECI: Nonbond update at step 516920 UPDECI: Nonbond update at step 516940 UPDECI: Nonbond update at step 516960 UPDECI: Nonbond update at step 516980 DYNA> 517000 1034.00000 -3783.32566 1974.55088 -5757.87654 289.39543 DYNA PROP> 21.75881 -3764.98491 2035.37049 18.34075 3017.05902 DYNA INTERN> 687.14741 982.29516 0.00000 378.86397 309.14388 DYNA EXTERN> -1854.09404 -3715.84484 0.00000 -2545.38809 0.00000 DYNA PRESS> 0.00000 -2011.37268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1034.00000 -3784.83923 2036.74351 -5821.58274 298.51055 AVER PROP> 21.47572 -3764.88956 2096.58741 19.94967 2127.29389 AVER INTERN> 672.40277 942.21555 0.00000 378.16419 303.10110 AVER EXTERN> -1859.39740 -3719.00099 0.00000 -2539.06796 0.00000 AVER PRESS> 0.00000 -1418.19593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1034.00000 1.39833 24.66107 25.55608 3.61439 FLUC PROP> 0.25074 0.61130 23.98631 1.32703 788.10811 FLUC INTERN> 18.22421 21.58508 0.00000 11.29806 13.10829 FLUC EXTERN> 21.96599 20.92611 0.00000 10.20904 0.00000 FLUC PRESS> 0.00000 525.40540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70535051E-03 1.70535051E-03 E AT STEP 0 : -3765.7431 -3765.7431 CORR. COEFFICIENT : 0.80532048 0.80532048 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 517000 1034.00000 -3783.32566 1974.55088 -5757.87654 289.39543 DYNA PROP> 21.75881 -3762.32017 2035.37049 21.00549 3017.05902 DYNA INTERN> 687.14741 982.29516 0.00000 378.86397 309.14388 DYNA EXTERN> -1854.09404 -3715.84484 0.00000 -2545.38809 0.00000 DYNA PRESS> 0.00000 -2011.37268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517000 UPDECI: Nonbond update at step 517020 UPDECI: Nonbond update at step 517040 UPDECI: Nonbond update at step 517060 UPDECI: Nonbond update at step 517080 DYNA> 517100 1034.20000 -3782.72494 2035.86346 -5818.58840 298.38156 DYNA PROP> 21.57351 -3763.97568 2096.32705 18.74926 2777.47950 DYNA INTERN> 660.12701 953.22637 0.00000 372.90359 294.61484 DYNA EXTERN> -1831.58491 -3728.48073 0.00000 -2539.39458 0.00000 DYNA PRESS> 0.00000 -1851.65300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517100 UPDECI: Nonbond update at step 517120 UPDECI: Nonbond update at step 517140 UPDECI: Nonbond update at step 517160 UPDECI: Nonbond update at step 517180 DYNA> 517200 1034.40000 -3785.37055 2051.83736 -5837.20792 300.72274 DYNA PROP> 21.23016 -3764.26571 2110.07422 21.10485 798.07686 DYNA INTERN> 649.72421 941.61909 0.00000 387.03423 287.85750 DYNA EXTERN> -1825.25380 -3737.23935 0.00000 -2540.94980 0.00000 DYNA PRESS> 0.00000 -532.05124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 517200 1034.40000 -3785.37055 2051.83736 -5837.20792 300.72274 DYNA PROP> 21.23016 -3762.33279 2110.07422 23.03777 798.07686 DYNA INTERN> 649.72421 941.61909 0.00000 387.03423 287.85750 DYNA EXTERN> -1825.25380 -3737.23935 0.00000 -2540.94980 0.00000 DYNA PRESS> 0.00000 -532.05124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517200 UPDECI: Nonbond update at step 517220 UPDECI: Nonbond update at step 517240 UPDECI: Nonbond update at step 517260 UPDECI: Nonbond update at step 517280 DYNA> 517300 1034.60000 -3783.19283 2045.61171 -5828.80454 299.81029 DYNA PROP> 21.39062 -3764.39902 2106.09010 18.79381 2188.34718 DYNA INTERN> 667.34401 936.60358 0.00000 384.08094 306.46144 DYNA EXTERN> -1857.86807 -3710.38867 0.00000 -2555.03778 0.00000 DYNA PRESS> 0.00000 -1458.89812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517300 UPDECI: Nonbond update at step 517320 UPDECI: Nonbond update at step 517340 UPDECI: Nonbond update at step 517360 UPDECI: Nonbond update at step 517380 DYNA> 517400 1034.80000 -3784.28884 2033.45604 -5817.74488 298.02873 DYNA PROP> 21.26472 -3764.45023 2092.87436 19.83861 347.39055 DYNA INTERN> 664.23986 959.58413 0.00000 373.76988 300.03723 DYNA EXTERN> -1811.38224 -3757.25776 0.00000 -2546.73598 0.00000 DYNA PRESS> 0.00000 -231.59370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 517400 1034.80000 -3784.28884 2033.45604 -5817.74488 298.02873 DYNA PROP> 21.26472 -3766.53286 2092.87436 17.75598 347.39055 DYNA INTERN> 664.23986 959.58413 0.00000 373.76988 300.03723 DYNA EXTERN> -1811.38224 -3757.25776 0.00000 -2546.73598 0.00000 DYNA PRESS> 0.00000 -231.59370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517400 UPDECI: Nonbond update at step 517420 UPDECI: Nonbond update at step 517440 UPDECI: Nonbond update at step 517460 UPDECI: Nonbond update at step 517480 DYNA> 517500 1035.00000 -3783.96718 2026.42781 -5810.39500 296.99865 DYNA PROP> 21.22079 -3764.63470 2085.93761 19.33249 2680.98163 DYNA INTERN> 635.88467 973.01328 0.00000 358.56652 330.16655 DYNA EXTERN> -1842.39914 -3711.69637 0.00000 -2553.93050 0.00000 DYNA PRESS> 0.00000 -1787.32108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517500 UPDECI: Nonbond update at step 517520 UPDECI: Nonbond update at step 517540 UPDECI: Nonbond update at step 517560 UPDECI: Nonbond update at step 517580 DYNA> 517600 1035.20000 -3783.96124 2004.41128 -5788.37252 293.77185 DYNA PROP> 21.48184 -3765.23657 2063.92376 18.72466 1947.73377 DYNA INTERN> 670.23704 961.48089 0.00000 387.87860 294.25652 DYNA EXTERN> -1840.81639 -3709.17709 0.00000 -2552.23208 0.00000 DYNA PRESS> 0.00000 -1298.48918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 517600 1035.20000 -3783.96124 2004.41128 -5788.37252 293.77185 DYNA PROP> 21.48184 -3761.05262 2063.92376 22.90861 1947.73377 DYNA INTERN> 670.23704 961.48089 0.00000 387.87860 294.25652 DYNA EXTERN> -1840.81639 -3709.17709 0.00000 -2552.23208 0.00000 DYNA PRESS> 0.00000 -1298.48918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517600 UPDECI: Nonbond update at step 517620 UPDECI: Nonbond update at step 517640 UPDECI: Nonbond update at step 517660 UPDECI: Nonbond update at step 517680 DYNA> 517700 1035.40000 -3784.43759 2025.89483 -5810.33242 296.92053 DYNA PROP> 21.43297 -3764.83591 2084.90603 19.60168 1651.65411 DYNA INTERN> 665.07790 934.02599 0.00000 376.53697 313.83504 DYNA EXTERN> -1786.98064 -3766.26537 0.00000 -2546.56230 0.00000 DYNA PRESS> 0.00000 -1101.10274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517700 UPDECI: Nonbond update at step 517720 UPDECI: Nonbond update at step 517740 UPDECI: Nonbond update at step 517760 UPDECI: Nonbond update at step 517780 DYNA> 517800 1035.60000 -3784.66897 2032.58247 -5817.25144 297.90069 DYNA PROP> 21.30816 -3764.96611 2091.30281 19.70286 1917.33046 DYNA INTERN> 671.07379 938.62211 0.00000 393.83815 283.92227 DYNA EXTERN> -1813.58946 -3742.22817 0.00000 -2548.89012 0.00000 DYNA PRESS> 0.00000 -1278.22030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 517800 1035.60000 -3784.66897 2032.58247 -5817.25144 297.90069 DYNA PROP> 21.30816 -3760.78322 2091.30281 23.88574 1917.33046 DYNA INTERN> 671.07379 938.62211 0.00000 393.83815 283.92227 DYNA EXTERN> -1813.58946 -3742.22817 0.00000 -2548.89012 0.00000 DYNA PRESS> 0.00000 -1278.22030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517800 UPDECI: Nonbond update at step 517820 UPDECI: Nonbond update at step 517840 UPDECI: Nonbond update at step 517860 UPDECI: Nonbond update at step 517880 DYNA> 517900 1035.80000 -3783.23342 2029.80683 -5813.04024 297.49389 DYNA PROP> 21.44612 -3765.69186 2089.69854 17.54155 1440.21043 DYNA INTERN> 664.66223 914.98004 0.00000 374.35971 325.99802 DYNA EXTERN> -1828.41028 -3703.98677 0.00000 -2560.64320 0.00000 DYNA PRESS> 0.00000 -960.14029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 517900 UPDECI: Nonbond update at step 517920 UPDECI: Nonbond update at step 517940 UPDECI: Nonbond update at step 517960 UPDECI: Nonbond update at step 517980 DYNA> 518000 1036.00000 -3785.06492 2030.29287 -5815.35778 297.56512 DYNA PROP> 21.27358 -3765.27795 2088.92892 19.78697 2555.66992 DYNA INTERN> 683.47072 953.34676 0.00000 365.95756 308.57487 DYNA EXTERN> -1842.97295 -3713.26129 0.00000 -2570.47345 0.00000 DYNA PRESS> 0.00000 -1703.77994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1036.00000 -3784.33651 2038.61951 -5822.95603 298.78550 AVER PROP> 21.32209 -3764.62572 2097.75440 19.71079 2029.52467 AVER INTERN> 664.06483 946.93352 0.00000 376.02034 302.54728 AVER EXTERN> -1837.10467 -3726.03071 0.00000 -2549.38662 0.00000 AVER PRESS> 0.00000 -1353.01645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1036.00000 1.12929 24.91464 25.58407 3.65156 FLUC PROP> 0.22218 0.50027 24.31761 1.16509 734.11882 FLUC INTERN> 17.96309 23.31645 0.00000 8.79982 12.44640 FLUC EXTERN> 20.16023 22.03911 0.00000 8.21789 0.00000 FLUC PRESS> 0.00000 489.41255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.35622679E-03 -1.35622679E-03 E AT STEP 0 : -3763.9469 -3763.9469 CORR. COEFFICIENT : -0.78259787 -0.78259787 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 518000 1036.00000 -3785.06492 2030.29287 -5815.35778 297.56512 DYNA PROP> 21.27358 -3771.22886 2088.92892 13.83606 2555.66992 DYNA INTERN> 683.47072 953.34676 0.00000 365.95756 308.57487 DYNA EXTERN> -1842.97295 -3713.26129 0.00000 -2570.47345 0.00000 DYNA PRESS> 0.00000 -1703.77994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518000 UPDECI: Nonbond update at step 518020 UPDECI: Nonbond update at step 518040 UPDECI: Nonbond update at step 518060 UPDECI: Nonbond update at step 518080 DYNA> 518100 1036.20000 -3783.03896 1989.38826 -5772.42722 291.57003 DYNA PROP> 21.40213 -3764.25006 2048.66199 18.78890 727.22150 DYNA INTERN> 654.13422 937.00607 0.00000 405.28003 323.39752 DYNA EXTERN> -1819.21176 -3728.20262 0.00000 -2544.83069 0.00000 DYNA PRESS> 0.00000 -484.81433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518100 UPDECI: Nonbond update at step 518120 UPDECI: Nonbond update at step 518140 UPDECI: Nonbond update at step 518160 UPDECI: Nonbond update at step 518180 DYNA> 518200 1036.40000 -3782.33588 1985.32007 -5767.65595 290.97379 DYNA PROP> 21.41242 -3763.99431 2044.68331 18.34157 2597.59689 DYNA INTERN> 677.60748 940.05723 0.00000 410.47488 307.22583 DYNA EXTERN> -1833.55091 -3720.73584 0.00000 -2548.73462 0.00000 DYNA PRESS> 0.00000 -1731.73126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 518200 1036.40000 -3782.33588 1985.32007 -5767.65595 290.97379 DYNA PROP> 21.41242 -3766.57494 2044.68331 15.76094 2597.59689 DYNA INTERN> 677.60748 940.05723 0.00000 410.47488 307.22583 DYNA EXTERN> -1833.55091 -3720.73584 0.00000 -2548.73462 0.00000 DYNA PRESS> 0.00000 -1731.73126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518200 UPDECI: Nonbond update at step 518220 UPDECI: Nonbond update at step 518240 UPDECI: Nonbond update at step 518260 UPDECI: Nonbond update at step 518280 DYNA> 518300 1036.60000 -3784.40532 2061.64538 -5846.05070 302.16023 DYNA PROP> 21.10946 -3764.04131 2119.06330 20.36401 2404.57061 DYNA INTERN> 667.81679 946.31956 0.00000 383.68309 285.50127 DYNA EXTERN> -1848.19217 -3720.81276 0.00000 -2560.36648 0.00000 DYNA PRESS> 0.00000 -1603.04708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518300 UPDECI: Nonbond update at step 518320 UPDECI: Nonbond update at step 518340 UPDECI: Nonbond update at step 518360 UPDECI: Nonbond update at step 518380 DYNA> 518400 1036.80000 -3783.23032 2031.74447 -5814.97479 297.77787 DYNA PROP> 21.43625 -3763.62165 2090.81103 19.60867 2290.77836 DYNA INTERN> 686.62412 947.76188 0.00000 373.99385 295.38854 DYNA EXTERN> -1845.18701 -3713.46369 0.00000 -2560.09248 0.00000 DYNA PRESS> 0.00000 -1527.18557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 518400 1036.80000 -3783.23032 2031.74447 -5814.97479 297.77787 DYNA PROP> 21.43625 -3760.52405 2090.81103 22.70626 2290.77836 DYNA INTERN> 686.62412 947.76188 0.00000 373.99385 295.38854 DYNA EXTERN> -1845.18701 -3713.46369 0.00000 -2560.09248 0.00000 DYNA PRESS> 0.00000 -1527.18557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518400 UPDECI: Nonbond update at step 518420 UPDECI: Nonbond update at step 518440 UPDECI: Nonbond update at step 518460 UPDECI: Nonbond update at step 518480 DYNA> 518500 1037.00000 -3783.94508 2028.69560 -5812.64068 297.33102 DYNA PROP> 21.19382 -3764.14829 2086.96814 19.79679 1642.15671 DYNA INTERN> 670.64027 946.25730 0.00000 390.01518 297.92223 DYNA EXTERN> -1841.90019 -3725.49994 0.00000 -2550.07554 0.00000 DYNA PRESS> 0.00000 -1094.77114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518500 UPDECI: Nonbond update at step 518520 UPDECI: Nonbond update at step 518540 UPDECI: Nonbond update at step 518560 UPDECI: Nonbond update at step 518580 DYNA> 518600 1037.20000 -3782.61610 2024.69460 -5807.31069 296.74462 DYNA PROP> 21.22743 -3763.51652 2083.02059 19.09958 1484.27545 DYNA INTERN> 661.55231 940.01656 0.00000 376.82207 322.72286 DYNA EXTERN> -1833.17523 -3723.42204 0.00000 -2551.82723 0.00000 DYNA PRESS> 0.00000 -989.51697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 518600 1037.20000 -3782.61610 2024.69460 -5807.31069 296.74462 DYNA PROP> 21.22743 -3770.08342 2083.02059 12.53267 1484.27545 DYNA INTERN> 661.55231 940.01656 0.00000 376.82207 322.72286 DYNA EXTERN> -1833.17523 -3723.42204 0.00000 -2551.82723 0.00000 DYNA PRESS> 0.00000 -989.51697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518600 UPDECI: Nonbond update at step 518620 UPDECI: Nonbond update at step 518640 UPDECI: Nonbond update at step 518660 UPDECI: Nonbond update at step 518680 DYNA> 518700 1037.40000 -3783.82912 2057.01917 -5840.84830 301.48220 DYNA PROP> 21.15337 -3763.57243 2114.19028 20.25669 1894.23664 DYNA INTERN> 674.19777 942.68005 0.00000 367.42373 287.26009 DYNA EXTERN> -1815.46976 -3762.52878 0.00000 -2534.41140 0.00000 DYNA PRESS> 0.00000 -1262.82443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518700 UPDECI: Nonbond update at step 518720 UPDECI: Nonbond update at step 518740 UPDECI: Nonbond update at step 518760 UPDECI: Nonbond update at step 518780 DYNA> 518800 1037.60000 -3781.31388 1995.52863 -5776.84251 292.46998 DYNA PROP> 21.46685 -3763.88279 2055.46578 17.43109 1586.89814 DYNA INTERN> 688.78285 957.82574 0.00000 365.00980 278.56688 DYNA EXTERN> -1826.46847 -3691.79959 0.00000 -2548.75971 0.00000 DYNA PRESS> 0.00000 -1057.93209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 518800 1037.60000 -3781.31388 1995.52863 -5776.84251 292.46998 DYNA PROP> 21.46685 -3765.62332 2055.46578 15.69056 1586.89814 DYNA INTERN> 688.78285 957.82574 0.00000 365.00980 278.56688 DYNA EXTERN> -1826.46847 -3691.79959 0.00000 -2548.75971 0.00000 DYNA PRESS> 0.00000 -1057.93209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518800 UPDECI: Nonbond update at step 518820 UPDECI: Nonbond update at step 518840 UPDECI: Nonbond update at step 518860 UPDECI: Nonbond update at step 518880 DYNA> 518900 1037.80000 -3783.01074 2047.04520 -5830.05594 300.02039 DYNA PROP> 21.40361 -3764.46829 2105.81663 18.54245 1463.68420 DYNA INTERN> 663.22281 952.73722 0.00000 393.15744 296.72400 DYNA EXTERN> -1851.62354 -3737.49245 0.00000 -2546.78141 0.00000 DYNA PRESS> 0.00000 -975.78947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 518900 UPDECI: Nonbond update at step 518920 UPDECI: Nonbond update at step 518940 UPDECI: Nonbond update at step 518960 UPDECI: Nonbond update at step 518980 DYNA> 519000 1038.00000 -3785.31630 2039.43595 -5824.75224 298.90516 DYNA PROP> 20.91811 -3764.19659 2096.99162 21.11970 3150.07677 DYNA INTERN> 654.75395 945.93101 0.00000 368.44527 328.26804 DYNA EXTERN> -1826.08056 -3746.90394 0.00000 -2549.16601 0.00000 DYNA PRESS> 0.00000 -2100.05118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1038.00000 -3783.41182 2033.56848 -5816.98031 298.04520 AVER PROP> 21.19711 -3763.94464 2091.95825 19.46718 2089.40080 AVER INTERN> 661.57415 940.65740 0.00000 383.75080 305.55281 AVER EXTERN> -1835.48533 -3724.48749 0.00000 -2548.54264 0.00000 AVER PRESS> 0.00000 -1392.93387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1038.00000 1.10302 25.40365 25.99815 3.72323 FLUC PROP> 0.21173 0.40569 24.82901 1.09898 712.18519 FLUC INTERN> 17.67964 19.82871 0.00000 13.31155 13.30035 FLUC EXTERN> 18.91283 20.77823 0.00000 8.11271 0.00000 FLUC PRESS> 0.00000 474.79012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.86450930E-04 4.86450930E-04 E AT STEP 0 : -3764.1881 -3764.1881 CORR. COEFFICIENT : 0.34614168 0.34614168 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 519000 1038.00000 -3785.31630 2039.43595 -5824.75224 298.90516 DYNA PROP> 20.91811 -3761.39828 2096.99162 23.91802 3150.07677 DYNA INTERN> 654.75395 945.93101 0.00000 368.44527 328.26804 DYNA EXTERN> -1826.08056 -3746.90394 0.00000 -2549.16601 0.00000 DYNA PRESS> 0.00000 -2100.05118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519000 UPDECI: Nonbond update at step 519020 UPDECI: Nonbond update at step 519040 UPDECI: Nonbond update at step 519060 UPDECI: Nonbond update at step 519080 DYNA> 519100 1038.20000 -3782.15219 1982.92580 -5765.07799 290.62288 DYNA PROP> 21.47548 -3763.71535 2043.13149 18.43684 1493.80896 DYNA INTERN> 648.19906 996.64340 0.00000 389.21791 333.09310 DYNA EXTERN> -1839.58475 -3732.19591 0.00000 -2560.45080 0.00000 DYNA PRESS> 0.00000 -995.87264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519100 UPDECI: Nonbond update at step 519120 UPDECI: Nonbond update at step 519140 UPDECI: Nonbond update at step 519160 UPDECI: Nonbond update at step 519180 DYNA> 519200 1038.40000 -3785.16201 2090.05116 -5875.21317 306.32346 DYNA PROP> 20.97087 -3763.70061 2148.34153 21.46140 1041.29551 DYNA INTERN> 645.13896 909.30399 0.00000 390.32764 290.06266 DYNA EXTERN> -1800.96802 -3747.47336 0.00000 -2561.60504 0.00000 DYNA PRESS> 0.00000 -694.19701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 519200 1038.40000 -3785.16201 2090.05116 -5875.21317 306.32346 DYNA PROP> 20.97087 -3761.88203 2148.34153 23.27998 1041.29551 DYNA INTERN> 645.13896 909.30399 0.00000 390.32764 290.06266 DYNA EXTERN> -1800.96802 -3747.47336 0.00000 -2561.60504 0.00000 DYNA PRESS> 0.00000 -694.19701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519200 UPDECI: Nonbond update at step 519220 UPDECI: Nonbond update at step 519240 UPDECI: Nonbond update at step 519260 UPDECI: Nonbond update at step 519280 DYNA> 519300 1038.60000 -3782.47900 2010.14424 -5792.62324 294.61209 DYNA PROP> 21.72582 -3764.17012 2071.78160 18.30888 2015.93214 DYNA INTERN> 718.28355 941.03770 0.00000 370.34266 296.12202 DYNA EXTERN> -1802.59245 -3749.53683 0.00000 -2566.27989 0.00000 DYNA PRESS> 0.00000 -1343.95476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519300 UPDECI: Nonbond update at step 519320 UPDECI: Nonbond update at step 519340 UPDECI: Nonbond update at step 519360 UPDECI: Nonbond update at step 519380 DYNA> 519400 1038.80000 -3784.28069 2018.78515 -5803.06584 295.87852 DYNA PROP> 21.48180 -3765.00926 2078.50882 19.27143 1427.70874 DYNA INTERN> 668.00982 910.94068 0.00000 388.87994 312.51571 DYNA EXTERN> -1823.51652 -3691.16302 0.00000 -2568.73245 0.00000 DYNA PRESS> 0.00000 -951.80583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 519400 1038.80000 -3784.28069 2018.78515 -5803.06584 295.87852 DYNA PROP> 21.48180 -3770.36929 2078.50882 13.91139 1427.70874 DYNA INTERN> 668.00982 910.94068 0.00000 388.87994 312.51571 DYNA EXTERN> -1823.51652 -3691.16302 0.00000 -2568.73245 0.00000 DYNA PRESS> 0.00000 -951.80583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519400 UPDECI: Nonbond update at step 519420 UPDECI: Nonbond update at step 519440 UPDECI: Nonbond update at step 519460 UPDECI: Nonbond update at step 519480 DYNA> 519500 1039.00000 -3783.82164 2027.90083 -5811.72247 297.21454 DYNA PROP> 21.34788 -3764.88127 2087.49922 18.94037 1972.19258 DYNA INTERN> 655.77074 980.46668 0.00000 380.63769 300.19625 DYNA EXTERN> -1845.00221 -3715.84714 0.00000 -2567.94448 0.00000 DYNA PRESS> 0.00000 -1314.79505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519500 UPDECI: Nonbond update at step 519520 UPDECI: Nonbond update at step 519540 UPDECI: Nonbond update at step 519560 UPDECI: Nonbond update at step 519580 DYNA> 519600 1039.20000 -3782.70224 2031.71332 -5814.41556 297.77331 DYNA PROP> 21.42615 -3764.71401 2091.96259 17.98823 1940.28444 DYNA INTERN> 678.11733 956.66334 0.00000 375.83472 288.59284 DYNA EXTERN> -1816.16985 -3730.25939 0.00000 -2567.19456 0.00000 DYNA PRESS> 0.00000 -1293.52296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 519600 1039.20000 -3782.70224 2031.71332 -5814.41556 297.77331 DYNA PROP> 21.42615 -3770.39629 2091.96259 12.30595 1940.28444 DYNA INTERN> 678.11733 956.66334 0.00000 375.83472 288.59284 DYNA EXTERN> -1816.16985 -3730.25939 0.00000 -2567.19456 0.00000 DYNA PRESS> 0.00000 -1293.52296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519600 UPDECI: Nonbond update at step 519620 UPDECI: Nonbond update at step 519640 UPDECI: Nonbond update at step 519660 UPDECI: Nonbond update at step 519680 DYNA> 519700 1039.40000 -3782.83654 2025.01957 -5807.85611 296.79225 DYNA PROP> 21.35360 -3764.09028 2084.29694 18.74626 3186.14418 DYNA INTERN> 673.23498 927.01866 0.00000 372.64244 320.45476 DYNA EXTERN> -1837.07767 -3700.17243 0.00000 -2563.95684 0.00000 DYNA PRESS> 0.00000 -2124.09612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519700 UPDECI: Nonbond update at step 519720 UPDECI: Nonbond update at step 519740 UPDECI: Nonbond update at step 519760 UPDECI: Nonbond update at step 519780 DYNA> 519800 1039.60000 -3783.46434 2001.01269 -5784.47702 293.27374 DYNA PROP> 21.02680 -3762.98096 2058.88514 20.48338 893.66533 DYNA INTERN> 631.10933 936.69251 0.00000 394.43038 323.22365 DYNA EXTERN> -1830.46882 -3675.86843 0.00000 -2563.59564 0.00000 DYNA PRESS> 0.00000 -595.77689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 519800 1039.60000 -3783.46434 2001.01269 -5784.47702 293.27374 DYNA PROP> 21.02680 -3765.54439 2058.88514 17.91995 893.66533 DYNA INTERN> 631.10933 936.69251 0.00000 394.43038 323.22365 DYNA EXTERN> -1830.46882 -3675.86843 0.00000 -2563.59564 0.00000 DYNA PRESS> 0.00000 -595.77689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519800 UPDECI: Nonbond update at step 519820 UPDECI: Nonbond update at step 519840 UPDECI: Nonbond update at step 519860 UPDECI: Nonbond update at step 519880 DYNA> 519900 1039.80000 -3783.53750 2008.12298 -5791.66048 294.31584 DYNA PROP> 21.07229 -3763.12699 2065.82995 20.41051 724.95428 DYNA INTERN> 657.15789 963.88025 0.00000 362.97501 316.40291 DYNA EXTERN> -1834.78163 -3693.50486 0.00000 -2563.79005 0.00000 DYNA PRESS> 0.00000 -483.30285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 519900 UPDECI: Nonbond update at step 519920 UPDECI: Nonbond update at step 519940 UPDECI: Nonbond update at step 519960 UPDECI: Nonbond update at step 519980 DYNA> 520000 1040.00000 -3783.31346 2048.12940 -5831.44286 300.17929 DYNA PROP> 21.01958 -3763.30354 2105.84108 20.00992 3402.00623 DYNA INTERN> 677.14800 941.47885 0.00000 353.24865 304.08193 DYNA EXTERN> -1844.10245 -3691.96047 0.00000 -2571.33737 0.00000 DYNA PRESS> 0.00000 -2268.00415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1040.00000 -3783.65773 2033.83294 -5817.49067 298.08396 AVER PROP> 21.30817 -3763.98657 2092.85972 19.67116 2156.28718 AVER INTERN> 671.08497 943.63757 0.00000 373.22072 299.75388 AVER EXTERN> -1825.44901 -3714.80823 0.00000 -2564.93057 0.00000 AVER PRESS> 0.00000 -1437.52479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1040.00000 1.27244 25.28672 26.13200 3.70609 FLUC PROP> 0.22970 0.60016 24.77497 1.19501 698.49257 FLUC INTERN> 18.75528 20.94062 0.00000 12.79593 11.94734 FLUC EXTERN> 17.39351 24.06736 0.00000 4.76356 0.00000 FLUC PRESS> 0.00000 465.66171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.89437949E-04 8.89437949E-04 E AT STEP 0 : -3764.4317 -3764.4317 CORR. COEFFICIENT : 0.42781379 0.42781379 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 520000 1040.00000 -3783.31346 2048.12940 -5831.44286 300.17929 DYNA PROP> 21.01958 -3770.49762 2105.84108 12.81584 3402.00623 DYNA INTERN> 677.14800 941.47885 0.00000 353.24865 304.08193 DYNA EXTERN> -1844.10245 -3691.96047 0.00000 -2571.33737 0.00000 DYNA PRESS> 0.00000 -2268.00415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520000 UPDECI: Nonbond update at step 520020 UPDECI: Nonbond update at step 520040 UPDECI: Nonbond update at step 520060 UPDECI: Nonbond update at step 520080 DYNA> 520100 1040.20000 -3784.43843 2068.16618 -5852.60461 303.11593 DYNA PROP> 21.02804 -3763.67206 2124.96746 20.76637 1127.54154 DYNA INTERN> 666.31344 932.28159 0.00000 381.71906 277.56796 DYNA EXTERN> -1840.37381 -3722.56203 0.00000 -2547.55082 0.00000 DYNA PRESS> 0.00000 -751.69436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520100 UPDECI: Nonbond update at step 520120 UPDECI: Nonbond update at step 520140 UPDECI: Nonbond update at step 520160 UPDECI: Nonbond update at step 520180 DYNA> 520200 1040.40000 -3784.57653 2068.41446 -5852.99099 303.15232 DYNA PROP> 20.91408 -3764.21236 2125.61920 20.36417 1932.84219 DYNA INTERN> 632.65410 946.96418 0.00000 363.55450 312.04884 DYNA EXTERN> -1862.03514 -3689.71408 0.00000 -2556.46339 0.00000 DYNA PRESS> 0.00000 -1288.56146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 520200 1040.40000 -3784.57653 2068.41446 -5852.99099 303.15232 DYNA PROP> 20.91408 -3758.92130 2125.61920 25.65523 1932.84219 DYNA INTERN> 632.65410 946.96418 0.00000 363.55450 312.04884 DYNA EXTERN> -1862.03514 -3689.71408 0.00000 -2556.46339 0.00000 DYNA PRESS> 0.00000 -1288.56146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520200 UPDECI: Nonbond update at step 520220 UPDECI: Nonbond update at step 520240 UPDECI: Nonbond update at step 520260 UPDECI: Nonbond update at step 520280 DYNA> 520300 1040.60000 -3783.83574 2063.09748 -5846.93322 302.37305 DYNA PROP> 21.07033 -3763.74541 2120.23207 20.09034 1917.59288 DYNA INTERN> 642.18834 960.56353 0.00000 352.09791 317.69024 DYNA EXTERN> -1847.84265 -3715.31944 0.00000 -2556.31115 0.00000 DYNA PRESS> 0.00000 -1278.39525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520300 UPDECI: Nonbond update at step 520320 UPDECI: Nonbond update at step 520340 UPDECI: Nonbond update at step 520360 UPDECI: Nonbond update at step 520380 DYNA> 520400 1040.80000 -3784.73275 2079.26661 -5863.99936 304.74284 DYNA PROP> 20.77105 -3763.99552 2136.06787 20.73723 2475.46912 DYNA INTERN> 631.86370 944.84339 0.00000 363.91173 283.38310 DYNA EXTERN> -1840.70445 -3679.59104 0.00000 -2567.70580 0.00000 DYNA PRESS> 0.00000 -1650.31275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 520400 1040.80000 -3784.73275 2079.26661 -5863.99936 304.74284 DYNA PROP> 20.77105 -3768.94888 2136.06787 15.78388 2475.46912 DYNA INTERN> 631.86370 944.84339 0.00000 363.91173 283.38310 DYNA EXTERN> -1840.70445 -3679.59104 0.00000 -2567.70580 0.00000 DYNA PRESS> 0.00000 -1650.31275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520400 UPDECI: Nonbond update at step 520420 UPDECI: Nonbond update at step 520440 UPDECI: Nonbond update at step 520460 UPDECI: Nonbond update at step 520480 DYNA> 520500 1041.00000 -3784.17966 2016.23224 -5800.41190 295.50436 DYNA PROP> 21.11876 -3764.42586 2073.81903 19.75380 2841.10155 DYNA INTERN> 668.82688 953.09059 0.00000 384.38384 311.21651 DYNA EXTERN> -1802.15667 -3760.94632 0.00000 -2554.82673 0.00000 DYNA PRESS> 0.00000 -1894.06770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520500 UPDECI: Nonbond update at step 520520 UPDECI: Nonbond update at step 520540 UPDECI: Nonbond update at step 520560 UPDECI: Nonbond update at step 520580 DYNA> 520600 1041.20000 -3784.17389 2021.79050 -5805.96439 296.31899 DYNA PROP> 20.98331 -3764.20921 2079.57727 19.96469 2942.44170 DYNA INTERN> 664.05986 963.83356 0.00000 370.54347 312.81191 DYNA EXTERN> -1839.99865 -3708.25198 0.00000 -2568.96256 0.00000 DYNA PRESS> 0.00000 -1961.62780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 520600 1041.20000 -3784.17389 2021.79050 -5805.96439 296.31899 DYNA PROP> 20.98331 -3761.55764 2079.57727 22.61625 2942.44170 DYNA INTERN> 664.05986 963.83356 0.00000 370.54347 312.81191 DYNA EXTERN> -1839.99865 -3708.25198 0.00000 -2568.96256 0.00000 DYNA PRESS> 0.00000 -1961.62780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520600 UPDECI: Nonbond update at step 520620 UPDECI: Nonbond update at step 520640 UPDECI: Nonbond update at step 520660 UPDECI: Nonbond update at step 520680 DYNA> 520700 1041.40000 -3782.34368 2033.75887 -5816.10255 298.07311 DYNA PROP> 21.32081 -3764.43679 2093.16674 17.90689 1904.70072 DYNA INTERN> 672.62291 976.93542 0.00000 368.04296 301.33346 DYNA EXTERN> -1836.71642 -3729.65375 0.00000 -2568.66712 0.00000 DYNA PRESS> 0.00000 -1269.80048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520700 UPDECI: Nonbond update at step 520720 UPDECI: Nonbond update at step 520740 UPDECI: Nonbond update at step 520760 UPDECI: Nonbond update at step 520780 DYNA> 520800 1041.60000 -3782.32004 2051.71581 -5834.03585 300.70493 DYNA PROP> 21.04846 -3762.83686 2109.54799 19.48318 2947.10760 DYNA INTERN> 641.98643 951.64415 0.00000 398.50963 290.47184 DYNA EXTERN> -1849.85247 -3702.76397 0.00000 -2564.03146 0.00000 DYNA PRESS> 0.00000 -1964.73840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 520800 1041.60000 -3782.32004 2051.71581 -5834.03585 300.70493 DYNA PROP> 21.04846 -3765.00065 2109.54799 17.31939 2947.10760 DYNA INTERN> 641.98643 951.64415 0.00000 398.50963 290.47184 DYNA EXTERN> -1849.85247 -3702.76397 0.00000 -2564.03146 0.00000 DYNA PRESS> 0.00000 -1964.73840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520800 UPDECI: Nonbond update at step 520820 UPDECI: Nonbond update at step 520840 UPDECI: Nonbond update at step 520860 UPDECI: Nonbond update at step 520880 DYNA> 520900 1041.80000 -3778.99463 1998.50434 -5777.49897 292.90611 DYNA PROP> 21.68616 -3762.06711 2059.49910 16.92752 1187.61978 DYNA INTERN> 667.60695 952.67571 0.00000 383.41136 322.02700 DYNA EXTERN> -1854.58253 -3696.37877 0.00000 -2552.25868 0.00000 DYNA PRESS> 0.00000 -791.74652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 520900 UPDECI: Nonbond update at step 520920 UPDECI: Nonbond update at step 520940 UPDECI: Nonbond update at step 520960 UPDECI: Nonbond update at step 520980 DYNA> 521000 1042.00000 -3781.20782 2069.82365 -5851.03147 303.35886 DYNA PROP> 20.95493 -3761.36136 2128.01861 19.84645 1355.58225 DYNA INTERN> 637.48260 924.46023 0.00000 365.24836 322.78040 DYNA EXTERN> -1856.80122 -3711.26822 0.00000 -2532.93362 0.00000 DYNA PRESS> 0.00000 -903.72150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1042.00000 -3782.99841 2039.00231 -5822.00072 298.84160 AVER PROP> 21.15785 -3763.60529 2097.17531 19.39313 2096.48758 AVER INTERN> 663.23482 945.00897 0.00000 373.17480 304.66141 AVER EXTERN> -1837.04141 -3711.63548 0.00000 -2559.40384 0.00000 AVER PRESS> 0.00000 -1397.65839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1042.00000 1.35979 25.69983 26.45054 3.76663 FLUC PROP> 0.22572 0.84757 25.01445 1.19308 758.24386 FLUC INTERN> 19.19431 18.69487 0.00000 12.45083 12.77539 FLUC EXTERN> 19.26786 20.22399 0.00000 8.00230 0.00000 FLUC PRESS> 0.00000 505.49591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.79404773E-03 1.79404773E-03 E AT STEP 0 : -3764.5032 -3764.5032 CORR. COEFFICIENT : 0.61103625 0.61103625 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 521000 1042.00000 -3781.20782 2069.82365 -5851.03147 303.35886 DYNA PROP> 20.95493 -3759.26192 2128.01861 21.94590 1355.58225 DYNA INTERN> 637.48260 924.46023 0.00000 365.24836 322.78040 DYNA EXTERN> -1856.80122 -3711.26822 0.00000 -2532.93362 0.00000 DYNA PRESS> 0.00000 -903.72150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521000 UPDECI: Nonbond update at step 521020 UPDECI: Nonbond update at step 521040 UPDECI: Nonbond update at step 521060 UPDECI: Nonbond update at step 521080 DYNA> 521100 1042.20000 -3780.31717 2060.68842 -5841.00559 302.01997 DYNA PROP> 21.39124 -3761.61257 2119.80255 18.70460 1626.44493 DYNA INTERN> 662.75093 948.84431 0.00000 390.07877 285.18297 DYNA EXTERN> -1884.42100 -3708.46160 0.00000 -2534.97997 0.00000 DYNA PRESS> 0.00000 -1084.29662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521100 UPDECI: Nonbond update at step 521120 UPDECI: Nonbond update at step 521140 UPDECI: Nonbond update at step 521160 UPDECI: Nonbond update at step 521180 DYNA> 521200 1042.40000 -3780.71435 2064.35039 -5845.06474 302.55668 DYNA PROP> 21.29762 -3760.91272 2122.77849 19.80163 2006.63393 DYNA INTERN> 671.87095 925.53192 0.00000 366.07404 302.61768 DYNA EXTERN> -1849.46535 -3737.21223 0.00000 -2524.48176 0.00000 DYNA PRESS> 0.00000 -1337.75596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 521200 1042.40000 -3780.71435 2064.35039 -5845.06474 302.55668 DYNA PROP> 21.29762 -3762.62928 2122.77849 18.08507 2006.63393 DYNA INTERN> 671.87095 925.53192 0.00000 366.07404 302.61768 DYNA EXTERN> -1849.46535 -3737.21223 0.00000 -2524.48176 0.00000 DYNA PRESS> 0.00000 -1337.75596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521200 UPDECI: Nonbond update at step 521220 UPDECI: Nonbond update at step 521240 UPDECI: Nonbond update at step 521260 UPDECI: Nonbond update at step 521280 DYNA> 521300 1042.60000 -3780.39503 2065.02917 -5845.42420 302.65617 DYNA PROP> 21.37240 -3761.49863 2124.13364 18.89639 2217.29455 DYNA INTERN> 669.41624 943.52093 0.00000 373.58480 291.29300 DYNA EXTERN> -1863.28429 -3726.27625 0.00000 -2533.67862 0.00000 DYNA PRESS> 0.00000 -1478.19636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521300 UPDECI: Nonbond update at step 521320 UPDECI: Nonbond update at step 521340 UPDECI: Nonbond update at step 521360 UPDECI: Nonbond update at step 521380 DYNA> 521400 1042.80000 -3780.47701 2040.87532 -5821.35233 299.11611 DYNA PROP> 21.30771 -3761.59111 2100.40542 18.88590 1156.06215 DYNA INTERN> 643.85540 934.76004 0.00000 385.05576 311.89921 DYNA EXTERN> -1830.88659 -3728.11948 0.00000 -2537.91667 0.00000 DYNA PRESS> 0.00000 -770.70810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 521400 1042.80000 -3780.47701 2040.87532 -5821.35233 299.11611 DYNA PROP> 21.30771 -3763.51035 2100.40542 16.96666 1156.06215 DYNA INTERN> 643.85540 934.76004 0.00000 385.05576 311.89921 DYNA EXTERN> -1830.88659 -3728.11948 0.00000 -2537.91667 0.00000 DYNA PRESS> 0.00000 -770.70810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521400 UPDECI: Nonbond update at step 521420 UPDECI: Nonbond update at step 521440 UPDECI: Nonbond update at step 521460 UPDECI: Nonbond update at step 521480 DYNA> 521500 1043.00000 -3781.06415 2095.49445 -5876.55861 307.12124 DYNA PROP> 21.29764 -3761.44148 2154.55444 19.62268 2104.91929 DYNA INTERN> 657.51744 923.42753 0.00000 385.37065 272.48566 DYNA EXTERN> -1878.47700 -3703.40576 0.00000 -2533.47713 0.00000 DYNA PRESS> 0.00000 -1403.27953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521500 UPDECI: Nonbond update at step 521520 UPDECI: Nonbond update at step 521540 UPDECI: Nonbond update at step 521560 UPDECI: Nonbond update at step 521580 DYNA> 521600 1043.20000 -3779.54661 2055.70096 -5835.24757 301.28900 DYNA PROP> 21.42470 -3760.33944 2114.90874 19.20717 1473.42983 DYNA INTERN> 675.77602 952.53451 0.00000 365.80381 290.41534 DYNA EXTERN> -1848.75586 -3751.42165 0.00000 -2519.59975 0.00000 DYNA PRESS> 0.00000 -982.28656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 521600 1043.20000 -3779.54661 2055.70096 -5835.24757 301.28900 DYNA PROP> 21.42470 -3762.05632 2114.90874 17.49029 1473.42983 DYNA INTERN> 675.77602 952.53451 0.00000 365.80381 290.41534 DYNA EXTERN> -1848.75586 -3751.42165 0.00000 -2519.59975 0.00000 DYNA PRESS> 0.00000 -982.28656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521600 UPDECI: Nonbond update at step 521620 UPDECI: Nonbond update at step 521640 UPDECI: Nonbond update at step 521660 UPDECI: Nonbond update at step 521680 DYNA> 521700 1043.40000 -3779.74480 2039.76565 -5819.51045 298.95348 DYNA PROP> 21.28570 -3760.06447 2098.98839 19.68033 2418.95341 DYNA INTERN> 657.99102 954.49530 0.00000 370.37480 317.49448 DYNA EXTERN> -1871.27577 -3716.56065 0.00000 -2532.02963 0.00000 DYNA PRESS> 0.00000 -1612.63560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521700 UPDECI: Nonbond update at step 521720 UPDECI: Nonbond update at step 521740 UPDECI: Nonbond update at step 521760 UPDECI: Nonbond update at step 521780 DYNA> 521800 1043.60000 -3779.20327 2047.57757 -5826.78084 300.09841 DYNA PROP> 21.30671 -3759.70760 2106.63819 19.49566 4169.85475 DYNA INTERN> 673.93598 947.73418 0.00000 383.90935 312.80905 DYNA EXTERN> -1897.43799 -3712.10749 0.00000 -2535.62393 0.00000 DYNA PRESS> 0.00000 -2779.90317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 521800 1043.60000 -3779.20327 2047.57757 -5826.78084 300.09841 DYNA PROP> 21.30671 -3754.88329 2106.63819 24.31998 4169.85475 DYNA INTERN> 673.93598 947.73418 0.00000 383.90935 312.80905 DYNA EXTERN> -1897.43799 -3712.10749 0.00000 -2535.62393 0.00000 DYNA PRESS> 0.00000 -2779.90317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521800 UPDECI: Nonbond update at step 521820 UPDECI: Nonbond update at step 521840 UPDECI: Nonbond update at step 521860 UPDECI: Nonbond update at step 521880 DYNA> 521900 1043.80000 -3781.33510 2082.95976 -5864.29486 305.28412 DYNA PROP> 21.06609 -3760.18818 2139.74311 21.14693 2225.44231 DYNA INTERN> 654.76772 895.43844 0.00000 390.12291 305.07064 DYNA EXTERN> -1825.91055 -3744.56058 0.00000 -2539.22344 0.00000 DYNA PRESS> 0.00000 -1483.62820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 521900 UPDECI: Nonbond update at step 521920 UPDECI: Nonbond update at step 521940 UPDECI: Nonbond update at step 521960 UPDECI: Nonbond update at step 521980 DYNA> 522000 1044.00000 -3780.28347 2038.00660 -5818.29007 298.69567 DYNA PROP> 21.26794 -3761.29512 2096.30822 18.98835 3583.71456 DYNA INTERN> 664.06850 963.84627 0.00000 384.09690 297.03783 DYNA EXTERN> -1851.90087 -3718.78259 0.00000 -2556.65611 0.00000 DYNA PRESS> 0.00000 -2389.14304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1044.00000 -3780.38068 2047.07771 -5827.45839 300.02515 AVER PROP> 21.28337 -3760.81102 2105.79494 19.56967 2079.65637 AVER INTERN> 664.54168 944.49037 0.00000 376.67598 301.32854 AVER EXTERN> -1857.86221 -3722.59038 0.00000 -2534.04237 0.00000 AVER PRESS> 0.00000 -1386.43758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1044.00000 1.33949 25.78035 26.46150 3.77844 FLUC PROP> 0.21335 0.77391 25.14623 1.21438 709.32733 FLUC INTERN> 16.79130 20.87735 0.00000 12.36194 11.94121 FLUC EXTERN> 19.72049 19.02148 0.00000 7.40443 0.00000 FLUC PRESS> 0.00000 472.88488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07534351E-03 2.07534351E-03 E AT STEP 0 : -3761.8497 -3761.8497 CORR. COEFFICIENT : 0.77412469 0.77412469 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 522000 1044.00000 -3780.28347 2038.00660 -5818.29007 298.69567 DYNA PROP> 21.26794 -3765.50556 2096.30822 14.77791 3583.71456 DYNA INTERN> 664.06850 963.84627 0.00000 384.09690 297.03783 DYNA EXTERN> -1851.90087 -3718.78259 0.00000 -2556.65611 0.00000 DYNA PRESS> 0.00000 -2389.14304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522000 UPDECI: Nonbond update at step 522020 UPDECI: Nonbond update at step 522040 UPDECI: Nonbond update at step 522060 UPDECI: Nonbond update at step 522080 DYNA> 522100 1044.20000 -3782.03567 2055.46396 -5837.49963 301.25426 DYNA PROP> 21.03941 -3762.30076 2113.51369 19.73491 1764.32516 DYNA INTERN> 663.59259 920.67110 0.00000 378.36744 296.93848 DYNA EXTERN> -1850.73518 -3677.84245 0.00000 -2568.49161 0.00000 DYNA PRESS> 0.00000 -1176.21677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522100 UPDECI: Nonbond update at step 522120 UPDECI: Nonbond update at step 522140 UPDECI: Nonbond update at step 522160 UPDECI: Nonbond update at step 522180 DYNA> 522200 1044.40000 -3782.98768 2043.84050 -5826.82818 299.55070 DYNA PROP> 20.94624 -3762.07617 2100.79701 20.91151 1585.57627 DYNA INTERN> 637.11243 964.68687 0.00000 390.33803 287.84425 DYNA EXTERN> -1810.13959 -3732.65839 0.00000 -2564.01179 0.00000 DYNA PRESS> 0.00000 -1057.05085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 522200 1044.40000 -3782.98768 2043.84050 -5826.82818 299.55070 DYNA PROP> 20.94624 -3761.40072 2100.79701 21.58696 1585.57627 DYNA INTERN> 637.11243 964.68687 0.00000 390.33803 287.84425 DYNA EXTERN> -1810.13959 -3732.65839 0.00000 -2564.01179 0.00000 DYNA PRESS> 0.00000 -1057.05085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522200 UPDECI: Nonbond update at step 522220 UPDECI: Nonbond update at step 522240 UPDECI: Nonbond update at step 522260 UPDECI: Nonbond update at step 522280 DYNA> 522300 1044.60000 -3779.39654 2031.96126 -5811.35780 297.80965 DYNA PROP> 21.25158 -3760.87619 2090.73420 18.52036 2902.04935 DYNA INTERN> 652.65761 960.55370 0.00000 362.44988 310.50099 DYNA EXTERN> -1845.42255 -3690.19439 0.00000 -2561.90303 0.00000 DYNA PRESS> 0.00000 -1934.69957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522300 UPDECI: Nonbond update at step 522320 UPDECI: Nonbond update at step 522340 UPDECI: Nonbond update at step 522360 UPDECI: Nonbond update at step 522380 DYNA> 522400 1044.80000 -3781.52894 2090.50008 -5872.02902 306.38925 DYNA PROP> 20.97034 -3760.14491 2146.39501 21.38403 1185.06179 DYNA INTERN> 665.95611 915.16871 0.00000 365.51943 304.31421 DYNA EXTERN> -1847.31652 -3743.05107 0.00000 -2532.61988 0.00000 DYNA PRESS> 0.00000 -790.04120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 522400 1044.80000 -3781.52894 2090.50008 -5872.02902 306.38925 DYNA PROP> 20.97034 -3763.60740 2146.39501 17.92153 1185.06179 DYNA INTERN> 665.95611 915.16871 0.00000 365.51943 304.31421 DYNA EXTERN> -1847.31652 -3743.05107 0.00000 -2532.61988 0.00000 DYNA PRESS> 0.00000 -790.04120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522400 UPDECI: Nonbond update at step 522420 UPDECI: Nonbond update at step 522440 UPDECI: Nonbond update at step 522460 UPDECI: Nonbond update at step 522480 DYNA> 522500 1045.00000 -3777.84280 2013.16869 -5791.01149 295.05536 DYNA PROP> 21.08279 -3759.34898 2071.40517 18.49382 1823.75259 DYNA INTERN> 673.52179 954.58374 0.00000 376.96907 320.92056 DYNA EXTERN> -1879.24698 -3703.93783 0.00000 -2533.82184 0.00000 DYNA PRESS> 0.00000 -1215.83506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522500 UPDECI: Nonbond update at step 522520 UPDECI: Nonbond update at step 522540 UPDECI: Nonbond update at step 522560 UPDECI: Nonbond update at step 522580 DYNA> 522600 1045.20000 -3779.96452 2067.61260 -5847.57712 303.03480 DYNA PROP> 20.73589 -3759.86220 2123.96696 20.10232 1488.70965 DYNA INTERN> 636.52239 976.72963 0.00000 386.95252 282.78672 DYNA EXTERN> -1877.48381 -3702.84340 0.00000 -2550.24117 0.00000 DYNA PRESS> 0.00000 -992.47310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 522600 1045.20000 -3779.96452 2067.61260 -5847.57712 303.03480 DYNA PROP> 20.73589 -3763.67675 2123.96696 16.28776 1488.70965 DYNA INTERN> 636.52239 976.72963 0.00000 386.95252 282.78672 DYNA EXTERN> -1877.48381 -3702.84340 0.00000 -2550.24117 0.00000 DYNA PRESS> 0.00000 -992.47310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522600 UPDECI: Nonbond update at step 522620 UPDECI: Nonbond update at step 522640 UPDECI: Nonbond update at step 522660 UPDECI: Nonbond update at step 522680 DYNA> 522700 1045.40000 -3779.48781 2053.50214 -5832.98995 300.96673 DYNA PROP> 21.11617 -3761.13331 2111.21207 18.35449 3004.19535 DYNA INTERN> 651.27860 954.24822 0.00000 379.26940 303.59810 DYNA EXTERN> -1836.43880 -3728.06602 0.00000 -2556.87945 0.00000 DYNA PRESS> 0.00000 -2002.79690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522700 UPDECI: Nonbond update at step 522720 UPDECI: Nonbond update at step 522740 UPDECI: Nonbond update at step 522760 UPDECI: Nonbond update at step 522780 DYNA> 522800 1045.60000 -3779.37402 2068.49195 -5847.86597 303.16368 DYNA PROP> 20.99662 -3760.85571 2126.40120 18.51831 2548.75474 DYNA INTERN> 663.76896 969.14082 0.00000 366.11870 284.39794 DYNA EXTERN> -1836.41634 -3730.53623 0.00000 -2564.33982 0.00000 DYNA PRESS> 0.00000 -1699.16982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 522800 1045.60000 -3779.37402 2068.49195 -5847.86597 303.16368 DYNA PROP> 20.99662 -3756.58416 2126.40120 22.78986 2548.75474 DYNA INTERN> 663.76896 969.14082 0.00000 366.11870 284.39794 DYNA EXTERN> -1836.41634 -3730.53623 0.00000 -2564.33982 0.00000 DYNA PRESS> 0.00000 -1699.16982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522800 UPDECI: Nonbond update at step 522820 UPDECI: Nonbond update at step 522840 UPDECI: Nonbond update at step 522860 UPDECI: Nonbond update at step 522880 DYNA> 522900 1045.80000 -3778.93265 2030.60928 -5809.54193 297.61150 DYNA PROP> 21.11397 -3760.62168 2088.52249 18.31098 3065.08890 DYNA INTERN> 662.52718 970.50425 0.00000 376.32172 304.74197 DYNA EXTERN> -1825.55346 -3728.77538 0.00000 -2569.30821 0.00000 DYNA PRESS> 0.00000 -2043.39260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 522900 UPDECI: Nonbond update at step 522920 UPDECI: Nonbond update at step 522940 UPDECI: Nonbond update at step 522960 UPDECI: Nonbond update at step 522980 DYNA> 523000 1046.00000 -3778.64828 2031.59302 -5810.24130 297.75568 DYNA PROP> 21.19773 -3760.69489 2089.22749 17.95339 2641.53374 DYNA INTERN> 644.26750 943.32412 0.00000 371.28895 322.07348 DYNA EXTERN> -1823.77340 -3690.53647 0.00000 -2576.88547 0.00000 DYNA PRESS> 0.00000 -1761.02249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1046.00000 -3779.99656 2043.31717 -5823.31373 299.47400 AVER PROP> 21.08927 -3760.81209 2100.86187 19.18447 2090.01410 AVER INTERN> 659.53863 951.16591 0.00000 376.41938 300.00381 AVER EXTERN> -1843.95494 -3711.80897 0.00000 -2554.67755 0.00000 AVER PRESS> 0.00000 -1393.34273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1046.00000 1.41284 23.39715 23.95971 3.42915 FLUC PROP> 0.24389 0.88512 22.81262 1.11700 793.46616 FLUC INTERN> 19.44599 22.07302 0.00000 12.76274 11.76152 FLUC EXTERN> 24.03637 18.26973 0.00000 13.36786 0.00000 FLUC PRESS> 0.00000 528.97744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.69538934E-03 1.69538934E-03 E AT STEP 0 : -3761.6606 -3761.6606 CORR. COEFFICIENT : 0.55293663 0.55293663 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 523000 1046.00000 -3778.64828 2031.59302 -5810.24130 297.75568 DYNA PROP> 21.19773 -3754.42338 2089.22749 24.22489 2641.53374 DYNA INTERN> 644.26750 943.32412 0.00000 371.28895 322.07348 DYNA EXTERN> -1823.77340 -3690.53647 0.00000 -2576.88547 0.00000 DYNA PRESS> 0.00000 -1761.02249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523000 UPDECI: Nonbond update at step 523020 UPDECI: Nonbond update at step 523040 UPDECI: Nonbond update at step 523060 UPDECI: Nonbond update at step 523080 DYNA> 523100 1046.20000 -3779.99309 2054.12793 -5834.12101 301.05845 DYNA PROP> 20.97586 -3760.15685 2110.19439 19.83623 2557.37931 DYNA INTERN> 637.46872 924.14672 0.00000 402.60974 298.48485 DYNA EXTERN> -1802.70442 -3737.27118 0.00000 -2556.85543 0.00000 DYNA PRESS> 0.00000 -1704.91954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523100 UPDECI: Nonbond update at step 523120 UPDECI: Nonbond update at step 523140 UPDECI: Nonbond update at step 523160 UPDECI: Nonbond update at step 523180 DYNA> 523200 1046.40000 -3781.24266 2028.54380 -5809.78646 297.30877 DYNA PROP> 20.95063 -3761.36149 2084.86295 19.88117 2382.47709 DYNA INTERN> 642.86170 956.10295 0.00000 367.87008 302.55012 DYNA EXTERN> -1794.37183 -3708.90396 0.00000 -2575.89552 0.00000 DYNA PRESS> 0.00000 -1588.31806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 523200 1046.40000 -3781.24266 2028.54380 -5809.78646 297.30877 DYNA PROP> 20.95063 -3768.87176 2084.86295 12.37090 2382.47709 DYNA INTERN> 642.86170 956.10295 0.00000 367.87008 302.55012 DYNA EXTERN> -1794.37183 -3708.90396 0.00000 -2575.89552 0.00000 DYNA PRESS> 0.00000 -1588.31806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523200 UPDECI: Nonbond update at step 523220 UPDECI: Nonbond update at step 523240 UPDECI: Nonbond update at step 523260 UPDECI: Nonbond update at step 523280 DYNA> 523300 1046.60000 -3780.44856 2029.09821 -5809.54677 297.39003 DYNA PROP> 20.99749 -3761.51932 2086.28011 18.92924 1401.62929 DYNA INTERN> 672.83729 928.36329 0.00000 379.42362 296.80331 DYNA EXTERN> -1844.25172 -3682.39208 0.00000 -2560.33048 0.00000 DYNA PRESS> 0.00000 -934.41952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523300 UPDECI: Nonbond update at step 523320 UPDECI: Nonbond update at step 523340 UPDECI: Nonbond update at step 523360 UPDECI: Nonbond update at step 523380 DYNA> 523400 1046.80000 -3779.12338 2040.55063 -5819.67400 299.06853 DYNA PROP> 21.18535 -3761.30872 2098.70125 17.81465 2181.93673 DYNA INTERN> 683.38604 917.85840 0.00000 375.19658 286.79352 DYNA EXTERN> -1819.94006 -3707.26450 0.00000 -2555.70398 0.00000 DYNA PRESS> 0.00000 -1454.62449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 523400 1046.80000 -3779.12338 2040.55063 -5819.67400 299.06853 DYNA PROP> 21.18535 -3755.29735 2098.70125 23.82603 2181.93673 DYNA INTERN> 683.38604 917.85840 0.00000 375.19658 286.79352 DYNA EXTERN> -1819.94006 -3707.26450 0.00000 -2555.70398 0.00000 DYNA PRESS> 0.00000 -1454.62449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523400 UPDECI: Nonbond update at step 523420 UPDECI: Nonbond update at step 523440 UPDECI: Nonbond update at step 523460 UPDECI: Nonbond update at step 523480 DYNA> 523500 1047.00000 -3777.85600 2050.48255 -5828.33855 300.52418 DYNA PROP> 21.24196 -3759.94924 2108.71822 17.90677 2451.40286 DYNA INTERN> 667.68297 942.20223 0.00000 381.48221 287.58883 DYNA EXTERN> -1842.28298 -3714.46174 0.00000 -2550.55007 0.00000 DYNA PRESS> 0.00000 -1634.26857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523500 UPDECI: Nonbond update at step 523520 UPDECI: Nonbond update at step 523540 UPDECI: Nonbond update at step 523560 UPDECI: Nonbond update at step 523580 DYNA> 523600 1047.20000 -3778.82030 2049.30092 -5828.12121 300.35099 DYNA PROP> 20.93220 -3759.41990 2105.89834 19.40040 2422.80837 DYNA INTERN> 675.48270 945.67690 0.00000 392.09094 293.89280 DYNA EXTERN> -1866.76593 -3727.85333 0.00000 -2540.64530 0.00000 DYNA PRESS> 0.00000 -1615.20558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 523600 1047.20000 -3778.82030 2049.30092 -5828.12121 300.35099 DYNA PROP> 20.93220 -3760.00659 2105.89834 18.81371 2422.80837 DYNA INTERN> 675.48270 945.67690 0.00000 392.09094 293.89280 DYNA EXTERN> -1866.76593 -3727.85333 0.00000 -2540.64530 0.00000 DYNA PRESS> 0.00000 -1615.20558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523600 UPDECI: Nonbond update at step 523620 UPDECI: Nonbond update at step 523640 UPDECI: Nonbond update at step 523660 UPDECI: Nonbond update at step 523680 DYNA> 523700 1047.40000 -3777.70581 2053.86887 -5831.57468 301.02048 DYNA PROP> 20.85623 -3758.05190 2110.19388 19.65392 1941.15223 DYNA INTERN> 639.90962 974.22850 0.00000 386.10405 293.38762 DYNA EXTERN> -1868.63465 -3713.35727 0.00000 -2543.21257 0.00000 DYNA PRESS> 0.00000 -1294.10148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523700 UPDECI: Nonbond update at step 523720 UPDECI: Nonbond update at step 523740 UPDECI: Nonbond update at step 523760 UPDECI: Nonbond update at step 523780 DYNA> 523800 1047.60000 -3775.74595 1996.84706 -5772.59301 292.66322 DYNA PROP> 21.09987 -3757.47494 2054.32350 18.27101 3445.80072 DYNA INTERN> 664.99345 1002.06839 0.00000 389.90395 292.47463 DYNA EXTERN> -1882.96849 -3696.12652 0.00000 -2542.93842 0.00000 DYNA PRESS> 0.00000 -2297.20048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 523800 1047.60000 -3775.74595 1996.84706 -5772.59301 292.66322 DYNA PROP> 21.09987 -3759.09758 2054.32350 16.64837 3445.80072 DYNA INTERN> 664.99345 1002.06839 0.00000 389.90395 292.47463 DYNA EXTERN> -1882.96849 -3696.12652 0.00000 -2542.93842 0.00000 DYNA PRESS> 0.00000 -2297.20048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523800 UPDECI: Nonbond update at step 523820 UPDECI: Nonbond update at step 523840 UPDECI: Nonbond update at step 523860 UPDECI: Nonbond update at step 523880 DYNA> 523900 1047.80000 -3774.66293 2062.21507 -5836.87801 302.24373 DYNA PROP> 21.01709 -3757.59221 2119.78097 17.07072 133.61955 DYNA INTERN> 624.63088 954.22535 0.00000 386.75260 313.00722 DYNA EXTERN> -1872.37952 -3717.32625 0.00000 -2525.78828 0.00000 DYNA PRESS> 0.00000 -89.07970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 523900 UPDECI: Nonbond update at step 523920 UPDECI: Nonbond update at step 523940 UPDECI: Nonbond update at step 523960 UPDECI: Nonbond update at step 523980 DYNA> 524000 1048.00000 -3775.71218 2052.93253 -5828.64471 300.88325 DYNA PROP> 21.01162 -3757.78904 2109.97508 17.92314 2191.44638 DYNA INTERN> 669.40771 929.93973 0.00000 376.73849 316.34625 DYNA EXTERN> -1858.53323 -3715.87709 0.00000 -2546.66657 0.00000 DYNA PRESS> 0.00000 -1460.96425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1048.00000 -3778.41530 2044.41527 -5822.83057 299.63494 AVER PROP> 20.98748 -3759.48602 2101.21913 18.92928 2095.46541 AVER INTERN> 656.25843 945.88335 0.00000 378.10022 298.03047 AVER EXTERN> -1841.16901 -3708.40498 0.00000 -2551.52904 0.00000 AVER PRESS> 0.00000 -1396.97694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1048.00000 1.92821 26.28682 26.34457 3.85267 FLUC PROP> 0.21043 1.56131 25.64286 1.13989 693.95564 FLUC INTERN> 17.15222 20.31446 0.00000 11.49760 12.08022 FLUC EXTERN> 26.93875 18.18873 0.00000 14.23631 0.00000 FLUC PRESS> 0.00000 462.63709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.70714376E-03 4.70714376E-03 E AT STEP 0 : -3761.8419 -3761.8419 CORR. COEFFICIENT : 0.87031876 0.87031876 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 524000 1048.00000 -3775.71218 2052.93253 -5828.64471 300.88325 DYNA PROP> 21.01162 -3765.35593 2109.97508 10.35624 2191.44638 DYNA INTERN> 669.40771 929.93973 0.00000 376.73849 316.34625 DYNA EXTERN> -1858.53323 -3715.87709 0.00000 -2546.66657 0.00000 DYNA PRESS> 0.00000 -1460.96425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524000 UPDECI: Nonbond update at step 524020 UPDECI: Nonbond update at step 524040 UPDECI: Nonbond update at step 524060 UPDECI: Nonbond update at step 524080 DYNA> 524100 1048.20000 -3775.14372 2023.44837 -5798.59209 296.56197 DYNA PROP> 20.99721 -3757.72707 2080.43095 17.41665 2582.48083 DYNA INTERN> 671.70618 947.77346 0.00000 382.42998 285.54857 DYNA EXTERN> -1843.14644 -3692.11460 0.00000 -2550.78923 0.00000 DYNA PRESS> 0.00000 -1721.65388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524100 UPDECI: Nonbond update at step 524120 UPDECI: Nonbond update at step 524140 UPDECI: Nonbond update at step 524160 UPDECI: Nonbond update at step 524180 DYNA> 524200 1048.40000 -3776.07260 2053.17591 -5829.24851 300.91892 DYNA PROP> 21.10074 -3758.42279 2110.62778 17.64981 1750.67368 DYNA INTERN> 673.97528 927.61016 0.00000 378.95517 324.04042 DYNA EXTERN> -1864.16156 -3716.39076 0.00000 -2553.27722 0.00000 DYNA PRESS> 0.00000 -1167.11579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 524200 1048.40000 -3776.07260 2053.17591 -5829.24851 300.91892 DYNA PROP> 21.10074 -3756.29237 2110.62778 19.78023 1750.67368 DYNA INTERN> 673.97528 927.61016 0.00000 378.95517 324.04042 DYNA EXTERN> -1864.16156 -3716.39076 0.00000 -2553.27722 0.00000 DYNA PRESS> 0.00000 -1167.11579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524200 UPDECI: Nonbond update at step 524220 UPDECI: Nonbond update at step 524240 UPDECI: Nonbond update at step 524260 UPDECI: Nonbond update at step 524280 DYNA> 524300 1048.60000 -3777.31335 2048.43949 -5825.75284 300.22474 DYNA PROP> 20.95950 -3759.01809 2105.72809 18.29526 2457.27332 DYNA INTERN> 646.32577 958.76541 0.00000 386.93847 320.02881 DYNA EXTERN> -1851.38753 -3731.15788 0.00000 -2555.26590 0.00000 DYNA PRESS> 0.00000 -1638.18221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524300 UPDECI: Nonbond update at step 524320 UPDECI: Nonbond update at step 524340 UPDECI: Nonbond update at step 524360 UPDECI: Nonbond update at step 524380 DYNA> 524400 1048.80000 -3777.43260 2054.92816 -5832.36076 301.17574 DYNA PROP> 20.94852 -3758.69741 2111.57883 18.73519 2587.28992 DYNA INTERN> 653.19995 966.89865 0.00000 366.24666 311.74287 DYNA EXTERN> -1848.13007 -3730.79608 0.00000 -2551.52275 0.00000 DYNA PRESS> 0.00000 -1724.85995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 524400 1048.80000 -3777.43260 2054.92816 -5832.36076 301.17574 DYNA PROP> 20.94852 -3757.67276 2111.57883 19.75983 2587.28992 DYNA INTERN> 653.19995 966.89865 0.00000 366.24666 311.74287 DYNA EXTERN> -1848.13007 -3730.79608 0.00000 -2551.52275 0.00000 DYNA PRESS> 0.00000 -1724.85995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524400 UPDECI: Nonbond update at step 524420 UPDECI: Nonbond update at step 524440 UPDECI: Nonbond update at step 524460 UPDECI: Nonbond update at step 524480 DYNA> 524500 1049.00000 -3777.41328 2036.37489 -5813.78817 298.45652 DYNA PROP> 20.83686 -3757.37083 2091.54549 20.04245 1928.19165 DYNA INTERN> 659.84661 916.41663 0.00000 381.91890 296.26483 DYNA EXTERN> -1818.86053 -3699.52226 0.00000 -2549.85235 0.00000 DYNA PRESS> 0.00000 -1285.46110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524500 UPDECI: Nonbond update at step 524520 UPDECI: Nonbond update at step 524540 UPDECI: Nonbond update at step 524560 UPDECI: Nonbond update at step 524580 DYNA> 524600 1049.20000 -3777.03633 2077.39958 -5854.43591 304.46921 DYNA PROP> 20.85774 -3757.55931 2133.12294 19.47702 2860.53455 DYNA INTERN> 667.82288 919.18117 0.00000 379.72900 325.31318 DYNA EXTERN> -1845.38276 -3746.44760 0.00000 -2554.65178 0.00000 DYNA PRESS> 0.00000 -1907.02304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 524600 1049.20000 -3777.03633 2077.39958 -5854.43591 304.46921 DYNA PROP> 20.85774 -3752.11457 2133.12294 24.92176 2860.53455 DYNA INTERN> 667.82288 919.18117 0.00000 379.72900 325.31318 DYNA EXTERN> -1845.38276 -3746.44760 0.00000 -2554.65178 0.00000 DYNA PRESS> 0.00000 -1907.02304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524600 UPDECI: Nonbond update at step 524620 UPDECI: Nonbond update at step 524640 UPDECI: Nonbond update at step 524660 UPDECI: Nonbond update at step 524680 DYNA> 524700 1049.40000 -3775.74002 2023.47397 -5799.21399 296.56573 DYNA PROP> 21.04639 -3757.96213 2081.15908 17.77789 2244.12227 DYNA INTERN> 668.07777 976.34992 0.00000 390.19930 306.49124 DYNA EXTERN> -1839.47961 -3753.68368 0.00000 -2547.16893 0.00000 DYNA PRESS> 0.00000 -1496.08151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524700 UPDECI: Nonbond update at step 524720 UPDECI: Nonbond update at step 524740 UPDECI: Nonbond update at step 524760 UPDECI: Nonbond update at step 524780 DYNA> 524800 1049.60000 -3775.84136 2021.83170 -5797.67306 296.32503 DYNA PROP> 21.33955 -3758.03143 2079.84859 17.80993 1996.36829 DYNA INTERN> 683.39491 938.20958 0.00000 389.99877 307.01010 DYNA EXTERN> -1815.87508 -3755.01803 0.00000 -2545.39331 0.00000 DYNA PRESS> 0.00000 -1330.91219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 524800 1049.60000 -3775.84136 2021.83170 -5797.67306 296.32503 DYNA PROP> 21.33955 -3755.99908 2079.84859 19.84229 1996.36829 DYNA INTERN> 683.39491 938.20958 0.00000 389.99877 307.01010 DYNA EXTERN> -1815.87508 -3755.01803 0.00000 -2545.39331 0.00000 DYNA PRESS> 0.00000 -1330.91219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524800 UPDECI: Nonbond update at step 524820 UPDECI: Nonbond update at step 524840 UPDECI: Nonbond update at step 524860 UPDECI: Nonbond update at step 524880 DYNA> 524900 1049.80000 -3778.27399 2025.17780 -5803.45179 296.81544 DYNA PROP> 20.86174 -3758.03863 2080.80054 20.23535 159.09455 DYNA INTERN> 668.86095 932.76835 0.00000 388.00672 298.64931 DYNA EXTERN> -1778.49740 -3758.31816 0.00000 -2554.92156 0.00000 DYNA PRESS> 0.00000 -106.06304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 524900 UPDECI: Nonbond update at step 524920 UPDECI: Nonbond update at step 524940 UPDECI: Nonbond update at step 524960 UPDECI: Nonbond update at step 524980 DYNA> 525000 1050.00000 -3776.83128 2050.24823 -5827.07952 300.48983 DYNA PROP> 21.15900 -3758.14203 2107.11863 18.68925 1539.83483 DYNA INTERN> 676.81867 900.80988 0.00000 387.35818 306.30835 DYNA EXTERN> -1810.30727 -3733.52917 0.00000 -2554.53816 0.00000 DYNA PRESS> 0.00000 -1026.55655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1050.00000 -3776.94551 2047.81420 -5824.75971 300.13310 AVER PROP> 20.94404 -3758.11430 2104.29437 18.83121 2101.69487 AVER INTERN> 659.68642 942.24789 0.00000 378.89095 305.17069 AVER EXTERN> -1834.74944 -3724.60255 0.00000 -2551.40366 0.00000 AVER PRESS> 0.00000 -1401.12992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1050.00000 0.97484 23.97518 24.58717 3.51387 FLUC PROP> 0.19064 0.40219 23.47176 0.96414 719.94456 FLUC INTERN> 16.38419 20.55474 0.00000 13.11227 12.19407 FLUC EXTERN> 18.92551 23.21514 0.00000 4.05765 0.00000 FLUC PRESS> 0.00000 479.96304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53558994E-04 1.53558994E-04 E AT STEP 0 : -3758.1912 -3758.1912 CORR. COEFFICIENT : 0.11021829 0.11021829 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 525000 1050.00000 -3776.83128 2050.24823 -5827.07952 300.48983 DYNA PROP> 21.15900 -3754.35292 2107.11863 22.47836 1539.83483 DYNA INTERN> 676.81867 900.80988 0.00000 387.35818 306.30835 DYNA EXTERN> -1810.30727 -3733.52917 0.00000 -2554.53816 0.00000 DYNA PRESS> 0.00000 -1026.55655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525000 UPDECI: Nonbond update at step 525020 UPDECI: Nonbond update at step 525040 UPDECI: Nonbond update at step 525060 UPDECI: Nonbond update at step 525080 DYNA> 525100 1050.20000 -3773.94233 2004.04176 -5777.98408 293.71769 DYNA PROP> 21.38970 -3758.02929 2062.53228 15.91303 3619.19396 DYNA INTERN> 688.54349 916.22370 0.00000 388.55679 305.45353 DYNA EXTERN> -1828.87431 -3687.50063 0.00000 -2560.38665 0.00000 DYNA PRESS> 0.00000 -2412.79598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525100 UPDECI: Nonbond update at step 525120 UPDECI: Nonbond update at step 525140 UPDECI: Nonbond update at step 525160 UPDECI: Nonbond update at step 525180 DYNA> 525200 1050.40000 -3775.78130 2061.07554 -5836.85684 302.07671 DYNA PROP> 21.10276 -3757.46689 2117.95427 18.31441 1167.38523 DYNA INTERN> 640.58319 937.19906 0.00000 375.93895 308.06858 DYNA EXTERN> -1830.77974 -3723.15098 0.00000 -2544.71589 0.00000 DYNA PRESS> 0.00000 -778.25682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 525200 1050.40000 -3775.78130 2061.07554 -5836.85684 302.07671 DYNA PROP> 21.10276 -3751.41434 2117.95427 24.36696 1167.38523 DYNA INTERN> 640.58319 937.19906 0.00000 375.93895 308.06858 DYNA EXTERN> -1830.77974 -3723.15098 0.00000 -2544.71589 0.00000 DYNA PRESS> 0.00000 -778.25682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525200 UPDECI: Nonbond update at step 525220 UPDECI: Nonbond update at step 525240 UPDECI: Nonbond update at step 525260 UPDECI: Nonbond update at step 525280 DYNA> 525300 1050.60000 -3775.32238 1996.51353 -5771.83591 292.61433 DYNA PROP> 21.01231 -3757.27220 2053.67956 18.05018 1880.76928 DYNA INTERN> 668.01100 937.52528 0.00000 376.90251 302.15080 DYNA EXTERN> -1844.04241 -3656.18341 0.00000 -2556.19967 0.00000 DYNA PRESS> 0.00000 -1253.84618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525300 UPDECI: Nonbond update at step 525320 UPDECI: Nonbond update at step 525340 UPDECI: Nonbond update at step 525360 UPDECI: Nonbond update at step 525380 DYNA> 525400 1050.80000 -3777.06873 2079.92052 -5856.98925 304.83868 DYNA PROP> 20.59054 -3756.87454 2134.67682 20.19419 1597.08774 DYNA INTERN> 642.35564 890.44799 0.00000 380.72282 300.75724 DYNA EXTERN> -1824.40260 -3693.04415 0.00000 -2553.82618 0.00000 DYNA PRESS> 0.00000 -1064.72516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 525400 1050.80000 -3777.06873 2079.92052 -5856.98925 304.83868 DYNA PROP> 20.59054 -3758.36021 2134.67682 18.70852 1597.08774 DYNA INTERN> 642.35564 890.44799 0.00000 380.72282 300.75724 DYNA EXTERN> -1824.40260 -3693.04415 0.00000 -2553.82618 0.00000 DYNA PRESS> 0.00000 -1064.72516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525400 UPDECI: Nonbond update at step 525420 UPDECI: Nonbond update at step 525440 UPDECI: Nonbond update at step 525460 UPDECI: Nonbond update at step 525480 DYNA> 525500 1051.00000 -3776.32072 2031.99988 -5808.32059 297.81531 DYNA PROP> 20.86765 -3757.72179 2088.40955 18.59893 2206.53376 DYNA INTERN> 640.65353 942.35844 0.00000 371.96654 303.47928 DYNA EXTERN> -1824.15227 -3681.82243 0.00000 -2560.80367 0.00000 DYNA PRESS> 0.00000 -1471.02251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525500 UPDECI: Nonbond update at step 525520 UPDECI: Nonbond update at step 525540 UPDECI: Nonbond update at step 525560 UPDECI: Nonbond update at step 525580 DYNA> 525600 1051.20000 -3777.15142 2065.72833 -5842.87975 302.75864 DYNA PROP> 20.76690 -3757.34058 2120.68613 19.81084 1709.74869 DYNA INTERN> 650.82409 922.79342 0.00000 393.19566 294.53234 DYNA EXTERN> -1863.45490 -3680.37388 0.00000 -2560.39648 0.00000 DYNA PRESS> 0.00000 -1139.83246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 525600 1051.20000 -3777.15142 2065.72833 -5842.87975 302.75864 DYNA PROP> 20.76690 -3762.53574 2120.68613 14.61568 1709.74869 DYNA INTERN> 650.82409 922.79342 0.00000 393.19566 294.53234 DYNA EXTERN> -1863.45490 -3680.37388 0.00000 -2560.39648 0.00000 DYNA PRESS> 0.00000 -1139.83246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525600 UPDECI: Nonbond update at step 525620 UPDECI: Nonbond update at step 525640 UPDECI: Nonbond update at step 525660 UPDECI: Nonbond update at step 525680 DYNA> 525700 1051.40000 -3775.45617 2000.74112 -5776.19729 293.23394 DYNA PROP> 21.09080 -3757.71195 2057.96164 17.74422 2457.22187 DYNA INTERN> 684.79455 925.88958 0.00000 387.71616 302.55461 DYNA EXTERN> -1809.29917 -3714.25430 0.00000 -2553.59872 0.00000 DYNA PRESS> 0.00000 -1638.14791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525700 UPDECI: Nonbond update at step 525720 UPDECI: Nonbond update at step 525740 UPDECI: Nonbond update at step 525760 UPDECI: Nonbond update at step 525780 DYNA> 525800 1051.60000 -3777.20890 2049.54920 -5826.75810 300.38738 DYNA PROP> 21.09508 -3757.81410 2105.66386 19.39480 3111.49554 DYNA INTERN> 663.47865 929.78730 0.00000 376.34044 301.63136 DYNA EXTERN> -1854.59567 -3669.59433 0.00000 -2573.80585 0.00000 DYNA PRESS> 0.00000 -2074.33036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 525800 1051.60000 -3777.20890 2049.54920 -5826.75810 300.38738 DYNA PROP> 21.09508 -3752.78150 2105.66386 24.42740 3111.49554 DYNA INTERN> 663.47865 929.78730 0.00000 376.34044 301.63136 DYNA EXTERN> -1854.59567 -3669.59433 0.00000 -2573.80585 0.00000 DYNA PRESS> 0.00000 -2074.33036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525800 UPDECI: Nonbond update at step 525820 UPDECI: Nonbond update at step 525840 UPDECI: Nonbond update at step 525860 UPDECI: Nonbond update at step 525880 DYNA> 525900 1051.80000 -3777.29998 2050.93889 -5828.23887 300.59106 DYNA PROP> 20.83792 -3758.05749 2106.78124 19.24249 1990.42958 DYNA INTERN> 655.47373 923.46645 0.00000 360.66160 300.92381 DYNA EXTERN> -1814.76898 -3687.13794 0.00000 -2566.85753 0.00000 DYNA PRESS> 0.00000 -1326.95306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 525900 UPDECI: Nonbond update at step 525920 UPDECI: Nonbond update at step 525940 UPDECI: Nonbond update at step 525960 UPDECI: Nonbond update at step 525980 DYNA> 526000 1052.00000 -3776.31305 2012.35622 -5788.66928 294.93628 DYNA PROP> 21.12173 -3757.82280 2069.69669 18.49025 2639.32978 DYNA INTERN> 688.32485 937.47947 0.00000 376.36671 312.79473 DYNA EXTERN> -1849.24814 -3693.26727 0.00000 -2561.11963 0.00000 DYNA PRESS> 0.00000 -1759.55319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1052.00000 -3776.36664 2038.87095 -5815.23760 298.82235 AVER PROP> 20.91031 -3757.59269 2095.19146 18.77396 2117.12662 AVER INTERN> 652.97753 934.92092 0.00000 378.75227 305.56400 AVER EXTERN> -1835.36925 -3692.65010 0.00000 -2559.43297 0.00000 AVER PRESS> 0.00000 -1411.41775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1052.00000 1.02920 24.81424 25.41139 3.63684 FLUC PROP> 0.20475 0.32794 24.26490 1.06303 808.56085 FLUC INTERN> 17.38749 20.91460 0.00000 13.84247 11.50659 FLUC EXTERN> 19.92673 17.46814 0.00000 6.41486 0.00000 FLUC PRESS> 0.00000 539.04056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.38530333E-04 -4.38530333E-04 E AT STEP 0 : -3757.3732 -3757.3732 CORR. COEFFICIENT : -0.38602748 -0.38602748 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 526000 1052.00000 -3776.31305 2012.35622 -5788.66928 294.93628 DYNA PROP> 21.12173 -3751.32148 2069.69669 24.99157 2639.32978 DYNA INTERN> 688.32485 937.47947 0.00000 376.36671 312.79473 DYNA EXTERN> -1849.24814 -3693.26727 0.00000 -2561.11963 0.00000 DYNA PRESS> 0.00000 -1759.55319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526000 UPDECI: Nonbond update at step 526020 UPDECI: Nonbond update at step 526040 UPDECI: Nonbond update at step 526060 UPDECI: Nonbond update at step 526080 DYNA> 526100 1052.20000 -3777.13131 2053.65412 -5830.78544 300.98901 DYNA PROP> 20.88844 -3757.53521 2109.85261 19.59611 2153.82866 DYNA INTERN> 652.71552 929.31951 0.00000 353.01289 309.26400 DYNA EXTERN> -1830.30527 -3674.40773 0.00000 -2570.38436 0.00000 DYNA PRESS> 0.00000 -1435.88577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526100 UPDECI: Nonbond update at step 526120 UPDECI: Nonbond update at step 526140 UPDECI: Nonbond update at step 526160 UPDECI: Nonbond update at step 526180 DYNA> 526200 1052.40000 -3773.62670 2035.29725 -5808.92395 298.29858 DYNA PROP> 21.32908 -3756.91203 2093.97913 16.71466 1932.29890 DYNA INTERN> 674.89897 901.47826 0.00000 383.21669 317.57054 DYNA EXTERN> -1864.91195 -3669.43551 0.00000 -2551.74095 0.00000 DYNA PRESS> 0.00000 -1288.19927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 526200 1052.40000 -3773.62670 2035.29725 -5808.92395 298.29858 DYNA PROP> 21.32908 -3755.38304 2093.97913 18.24366 1932.29890 DYNA INTERN> 674.89897 901.47826 0.00000 383.21669 317.57054 DYNA EXTERN> -1864.91195 -3669.43551 0.00000 -2551.74095 0.00000 DYNA PRESS> 0.00000 -1288.19927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526200 UPDECI: Nonbond update at step 526220 UPDECI: Nonbond update at step 526240 UPDECI: Nonbond update at step 526260 UPDECI: Nonbond update at step 526280 DYNA> 526300 1052.60000 -3775.99413 2050.22492 -5826.21905 300.48642 DYNA PROP> 20.89851 -3756.01527 2106.56626 19.97886 2502.10904 DYNA INTERN> 655.22186 918.10228 0.00000 383.32264 298.11699 DYNA EXTERN> -1854.79475 -3676.46133 0.00000 -2549.72673 0.00000 DYNA PRESS> 0.00000 -1668.07269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526300 UPDECI: Nonbond update at step 526320 UPDECI: Nonbond update at step 526340 UPDECI: Nonbond update at step 526360 UPDECI: Nonbond update at step 526380 DYNA> 526400 1052.80000 -3774.35821 2020.86392 -5795.22214 296.18319 DYNA PROP> 21.15672 -3756.36638 2079.57215 17.99184 3203.58892 DYNA INTERN> 673.11942 948.16812 0.00000 394.32051 287.75569 DYNA EXTERN> -1847.97983 -3706.81054 0.00000 -2543.79551 0.00000 DYNA PRESS> 0.00000 -2135.72595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 526400 1052.80000 -3774.35821 2020.86392 -5795.22214 296.18319 DYNA PROP> 21.15672 -3751.32657 2079.57215 23.03164 3203.58892 DYNA INTERN> 673.11942 948.16812 0.00000 394.32051 287.75569 DYNA EXTERN> -1847.97983 -3706.81054 0.00000 -2543.79551 0.00000 DYNA PRESS> 0.00000 -2135.72595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526400 UPDECI: Nonbond update at step 526420 UPDECI: Nonbond update at step 526440 UPDECI: Nonbond update at step 526460 UPDECI: Nonbond update at step 526480 DYNA> 526500 1053.00000 -3776.11398 2053.10207 -5829.21605 300.90810 DYNA PROP> 20.88685 -3756.13085 2109.81121 19.98313 3682.81936 DYNA INTERN> 696.48277 909.31781 0.00000 401.10990 297.54513 DYNA EXTERN> -1911.04610 -3670.16647 0.00000 -2552.45909 0.00000 DYNA PRESS> 0.00000 -2455.21291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526500 UPDECI: Nonbond update at step 526520 UPDECI: Nonbond update at step 526540 UPDECI: Nonbond update at step 526560 UPDECI: Nonbond update at step 526580 DYNA> 526600 1053.20000 -3775.97275 2069.22258 -5845.19533 303.27076 DYNA PROP> 20.85549 -3755.80772 2125.54742 20.16503 2169.28299 DYNA INTERN> 628.07718 905.72022 0.00000 406.62946 328.59099 DYNA EXTERN> -1859.62678 -3706.62367 0.00000 -2547.96273 0.00000 DYNA PRESS> 0.00000 -1446.18866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 526600 1053.20000 -3775.97275 2069.22258 -5845.19533 303.27076 DYNA PROP> 20.85549 -3760.92546 2125.54742 15.04729 2169.28299 DYNA INTERN> 628.07718 905.72022 0.00000 406.62946 328.59099 DYNA EXTERN> -1859.62678 -3706.62367 0.00000 -2547.96273 0.00000 DYNA PRESS> 0.00000 -1446.18866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526600 UPDECI: Nonbond update at step 526620 UPDECI: Nonbond update at step 526640 UPDECI: Nonbond update at step 526660 UPDECI: Nonbond update at step 526680 DYNA> 526700 1053.40000 -3774.39936 2060.41553 -5834.81489 301.97998 DYNA PROP> 21.01022 -3754.93695 2117.22205 19.46241 1122.83672 DYNA INTERN> 643.35300 938.41718 0.00000 386.05100 320.63231 DYNA EXTERN> -1862.13668 -3729.54389 0.00000 -2531.58780 0.00000 DYNA PRESS> 0.00000 -748.55781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526700 UPDECI: Nonbond update at step 526720 UPDECI: Nonbond update at step 526740 UPDECI: Nonbond update at step 526760 UPDECI: Nonbond update at step 526780 DYNA> 526800 1053.60000 -3774.59726 2009.97321 -5784.57047 294.58702 DYNA PROP> 21.07631 -3755.91672 2067.38476 18.68054 2553.19438 DYNA INTERN> 664.47055 950.70750 0.00000 373.96722 298.25551 DYNA EXTERN> -1838.96779 -3686.89464 0.00000 -2546.10881 0.00000 DYNA PRESS> 0.00000 -1702.12959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 526800 1053.60000 -3774.59726 2009.97321 -5784.57047 294.58702 DYNA PROP> 21.07631 -3759.82181 2067.38476 14.77545 2553.19438 DYNA INTERN> 664.47055 950.70750 0.00000 373.96722 298.25551 DYNA EXTERN> -1838.96779 -3686.89464 0.00000 -2546.10881 0.00000 DYNA PRESS> 0.00000 -1702.12959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526800 UPDECI: Nonbond update at step 526820 UPDECI: Nonbond update at step 526840 UPDECI: Nonbond update at step 526860 UPDECI: Nonbond update at step 526880 DYNA> 526900 1053.80000 -3774.13950 2085.37723 -5859.51673 305.63843 DYNA PROP> 20.86810 -3755.48848 2142.49449 18.65102 1271.01471 DYNA INTERN> 630.22654 935.46013 0.00000 360.86989 307.66971 DYNA EXTERN> -1820.52223 -3738.35212 0.00000 -2534.86867 0.00000 DYNA PRESS> 0.00000 -847.34314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 526900 UPDECI: Nonbond update at step 526920 UPDECI: Nonbond update at step 526940 UPDECI: Nonbond update at step 526960 UPDECI: Nonbond update at step 526980 DYNA> 527000 1054.00000 -3774.44509 2036.79320 -5811.23829 298.51783 DYNA PROP> 20.93863 -3755.20956 2093.97584 19.23553 394.63701 DYNA INTERN> 665.38548 951.80472 0.00000 375.39174 282.18926 DYNA EXTERN> -1819.23378 -3730.80388 0.00000 -2535.97184 0.00000 DYNA PRESS> 0.00000 -263.09134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1054.00000 -3775.14414 2045.72669 -5820.87082 299.82714 AVER PROP> 21.01089 -3756.10849 2102.84275 19.03565 2077.05133 AVER INTERN> 654.75010 933.68097 0.00000 382.29026 307.27023 AVER EXTERN> -1857.26458 -3693.70909 0.00000 -2547.88871 0.00000 AVER PRESS> 0.00000 -1384.70089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1054.00000 1.33374 24.70510 25.30728 3.62085 FLUC PROP> 0.21480 0.86440 24.05871 1.14980 829.33894 FLUC INTERN> 17.52432 22.13488 0.00000 13.92899 12.18336 FLUC EXTERN> 19.15442 22.47223 0.00000 10.89899 0.00000 FLUC PRESS> 0.00000 552.89263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.48237690E-03 2.48237690E-03 E AT STEP 0 : -3757.3509 -3757.3509 CORR. COEFFICIENT : 0.82901237 0.82901237 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 527000 1054.00000 -3774.44509 2036.79320 -5811.23829 298.51783 DYNA PROP> 20.93863 -3756.91184 2093.97584 17.53325 394.63701 DYNA INTERN> 665.38548 951.80472 0.00000 375.39174 282.18926 DYNA EXTERN> -1819.23378 -3730.80388 0.00000 -2535.97184 0.00000 DYNA PRESS> 0.00000 -263.09134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527000 UPDECI: Nonbond update at step 527020 UPDECI: Nonbond update at step 527040 UPDECI: Nonbond update at step 527060 UPDECI: Nonbond update at step 527080 DYNA> 527100 1054.20000 -3774.79499 2055.59445 -5830.38944 301.27339 DYNA PROP> 20.85341 -3755.44397 2112.04418 19.35102 2356.10265 DYNA INTERN> 656.98342 947.01150 0.00000 369.99083 284.73564 DYNA EXTERN> -1837.07612 -3703.11560 0.00000 -2548.91910 0.00000 DYNA PRESS> 0.00000 -1570.73510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527100 UPDECI: Nonbond update at step 527120 UPDECI: Nonbond update at step 527140 UPDECI: Nonbond update at step 527160 UPDECI: Nonbond update at step 527180 DYNA> 527200 1054.40000 -3775.14313 2041.32062 -5816.46375 299.18138 DYNA PROP> 20.84324 -3756.02180 2098.34518 19.12134 1087.18439 DYNA INTERN> 630.94686 943.79919 0.00000 385.00230 315.06401 DYNA EXTERN> -1813.69647 -3726.10663 0.00000 -2551.47301 0.00000 DYNA PRESS> 0.00000 -724.78959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 527200 1054.40000 -3775.14313 2041.32062 -5816.46375 299.18138 DYNA PROP> 20.84324 -3751.07948 2098.34518 24.06365 1087.18439 DYNA INTERN> 630.94686 943.79919 0.00000 385.00230 315.06401 DYNA EXTERN> -1813.69647 -3726.10663 0.00000 -2551.47301 0.00000 DYNA PRESS> 0.00000 -724.78959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527200 UPDECI: Nonbond update at step 527220 UPDECI: Nonbond update at step 527240 UPDECI: Nonbond update at step 527260 UPDECI: Nonbond update at step 527280 DYNA> 527300 1054.60000 -3775.12832 2068.55165 -5843.67996 303.17243 DYNA PROP> 21.13193 -3756.36019 2125.90853 18.76813 1038.42136 DYNA INTERN> 650.11158 923.57797 0.00000 377.89162 306.57367 DYNA EXTERN> -1830.56139 -3707.86693 0.00000 -2563.40650 0.00000 DYNA PRESS> 0.00000 -692.28091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527300 UPDECI: Nonbond update at step 527320 UPDECI: Nonbond update at step 527340 UPDECI: Nonbond update at step 527360 UPDECI: Nonbond update at step 527380 DYNA> 527400 1054.80000 -3775.71955 2071.90510 -5847.62464 303.66392 DYNA PROP> 20.76165 -3756.38319 2128.63121 19.33636 3009.28551 DYNA INTERN> 635.54208 931.78669 0.00000 399.21123 312.91789 DYNA EXTERN> -1842.03031 -3729.03711 0.00000 -2556.01511 0.00000 DYNA PRESS> 0.00000 -2006.19034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 527400 1054.80000 -3775.71955 2071.90510 -5847.62464 303.66392 DYNA PROP> 20.76165 -3755.48404 2128.63121 20.23550 3009.28551 DYNA INTERN> 635.54208 931.78669 0.00000 399.21123 312.91789 DYNA EXTERN> -1842.03031 -3729.03711 0.00000 -2556.01511 0.00000 DYNA PRESS> 0.00000 -2006.19034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527400 UPDECI: Nonbond update at step 527420 UPDECI: Nonbond update at step 527440 UPDECI: Nonbond update at step 527460 UPDECI: Nonbond update at step 527480 DYNA> 527500 1055.00000 -3775.50228 2060.90370 -5836.40598 302.05153 DYNA PROP> 21.06910 -3756.37282 2118.14817 19.12945 2907.57305 DYNA INTERN> 658.64759 959.23469 0.00000 369.92518 303.25358 DYNA EXTERN> -1887.73874 -3676.97462 0.00000 -2562.75367 0.00000 DYNA PRESS> 0.00000 -1938.38203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527500 UPDECI: Nonbond update at step 527520 UPDECI: Nonbond update at step 527540 UPDECI: Nonbond update at step 527560 UPDECI: Nonbond update at step 527580 DYNA> 527600 1055.20000 -3776.53056 2105.07903 -5881.60959 308.52598 DYNA PROP> 20.53441 -3756.07524 2160.63648 20.45532 1854.63969 DYNA INTERN> 622.71808 935.11911 0.00000 374.96165 302.18919 DYNA EXTERN> -1855.64967 -3700.37134 0.00000 -2560.57661 0.00000 DYNA PRESS> 0.00000 -1236.42646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 527600 1055.20000 -3776.53056 2105.07903 -5881.60959 308.52598 DYNA PROP> 20.53441 -3759.70349 2160.63648 16.82707 1854.63969 DYNA INTERN> 622.71808 935.11911 0.00000 374.96165 302.18919 DYNA EXTERN> -1855.64967 -3700.37134 0.00000 -2560.57661 0.00000 DYNA PRESS> 0.00000 -1236.42646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527600 UPDECI: Nonbond update at step 527620 UPDECI: Nonbond update at step 527640 UPDECI: Nonbond update at step 527660 UPDECI: Nonbond update at step 527680 DYNA> 527700 1055.40000 -3773.71582 2050.17510 -5823.89092 300.47912 DYNA PROP> 20.96567 -3755.32983 2107.30851 18.38599 2126.57378 DYNA INTERN> 643.00542 973.62729 0.00000 378.05690 286.56325 DYNA EXTERN> -1845.72429 -3710.08182 0.00000 -2549.33767 0.00000 DYNA PRESS> 0.00000 -1417.71585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527700 UPDECI: Nonbond update at step 527720 UPDECI: Nonbond update at step 527740 UPDECI: Nonbond update at step 527760 UPDECI: Nonbond update at step 527780 DYNA> 527800 1055.60000 -3775.13863 2096.77418 -5871.91281 307.30880 DYNA PROP> 20.74869 -3754.61444 2152.01169 20.52419 2848.01436 DYNA INTERN> 659.21495 903.11352 0.00000 376.78583 297.25952 DYNA EXTERN> -1857.15360 -3712.57073 0.00000 -2538.56230 0.00000 DYNA PRESS> 0.00000 -1898.67624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 527800 1055.60000 -3775.13863 2096.77418 -5871.91281 307.30880 DYNA PROP> 20.74869 -3759.05763 2152.01169 16.08100 2848.01436 DYNA INTERN> 659.21495 903.11352 0.00000 376.78583 297.25952 DYNA EXTERN> -1857.15360 -3712.57073 0.00000 -2538.56230 0.00000 DYNA PRESS> 0.00000 -1898.67624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527800 UPDECI: Nonbond update at step 527820 UPDECI: Nonbond update at step 527840 UPDECI: Nonbond update at step 527860 UPDECI: Nonbond update at step 527880 DYNA> 527900 1055.80000 -3773.09369 2029.62812 -5802.72180 297.46769 DYNA PROP> 21.04260 -3754.74838 2086.85144 18.34530 1769.75508 DYNA INTERN> 676.46881 921.27443 0.00000 396.31965 303.82630 DYNA EXTERN> -1818.21912 -3743.45733 0.00000 -2538.93454 0.00000 DYNA PRESS> 0.00000 -1179.83672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 527900 UPDECI: Nonbond update at step 527920 UPDECI: Nonbond update at step 527940 UPDECI: Nonbond update at step 527960 UPDECI: Nonbond update at step 527980 DYNA> 528000 1056.00000 -3774.71327 2004.61382 -5779.32709 293.80153 DYNA PROP> 20.81827 -3754.99596 2061.20343 19.71731 1517.57295 DYNA INTERN> 663.90649 928.65148 0.00000 387.14574 318.59021 DYNA EXTERN> -1812.64116 -3715.69245 0.00000 -2549.28739 0.00000 DYNA PRESS> 0.00000 -1011.71530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1056.00000 -3774.67088 2047.31517 -5821.98604 300.05996 AVER PROP> 20.96556 -3755.67590 2104.30092 18.99498 2072.13813 AVER INTERN> 652.54525 942.84421 0.00000 384.96914 302.03761 AVER EXTERN> -1837.06636 -3716.26241 0.00000 -2551.05348 0.00000 AVER PRESS> 0.00000 -1381.42542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1056.00000 1.23194 23.88182 24.46743 3.50018 FLUC PROP> 0.19500 0.75242 23.29601 1.03349 800.56370 FLUC INTERN> 17.06598 19.44450 0.00000 11.96976 11.92452 FLUC EXTERN> 21.05877 19.47697 0.00000 9.93817 0.00000 FLUC PRESS> 0.00000 533.70913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.23327489E-03 1.23327489E-03 E AT STEP 0 : -3756.2932 -3756.2932 CORR. COEFFICIENT : 0.47316330 0.47316330 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 528000 1056.00000 -3774.71327 2004.61382 -5779.32709 293.80153 DYNA PROP> 20.81827 -3759.05978 2061.20343 15.65348 1517.57295 DYNA INTERN> 663.90649 928.65148 0.00000 387.14574 318.59021 DYNA EXTERN> -1812.64116 -3715.69245 0.00000 -2549.28739 0.00000 DYNA PRESS> 0.00000 -1011.71530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528000 UPDECI: Nonbond update at step 528020 UPDECI: Nonbond update at step 528040 UPDECI: Nonbond update at step 528060 UPDECI: Nonbond update at step 528080 DYNA> 528100 1056.20000 -3772.99378 2000.05197 -5773.04575 293.13293 DYNA PROP> 21.22876 -3755.03570 2058.23676 17.95808 2627.19231 DYNA INTERN> 663.48435 954.48871 0.00000 382.03011 303.97163 DYNA EXTERN> -1821.16641 -3684.72504 0.00000 -2571.12909 0.00000 DYNA PRESS> 0.00000 -1751.46154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528100 UPDECI: Nonbond update at step 528120 UPDECI: Nonbond update at step 528140 UPDECI: Nonbond update at step 528160 UPDECI: Nonbond update at step 528180 DYNA> 528200 1056.40000 -3775.37144 2073.45656 -5848.82800 303.89131 DYNA PROP> 20.85875 -3754.05061 2129.70870 21.32083 2505.91401 DYNA INTERN> 624.02659 961.31944 0.00000 361.70805 303.60552 DYNA EXTERN> -1831.17076 -3715.64691 0.00000 -2552.66994 0.00000 DYNA PRESS> 0.00000 -1670.60934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 528200 1056.40000 -3775.37144 2073.45656 -5848.82800 303.89131 DYNA PROP> 20.85875 -3756.82664 2129.70870 18.54480 2505.91401 DYNA INTERN> 624.02659 961.31944 0.00000 361.70805 303.60552 DYNA EXTERN> -1831.17076 -3715.64691 0.00000 -2552.66994 0.00000 DYNA PRESS> 0.00000 -1670.60934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528200 UPDECI: Nonbond update at step 528220 UPDECI: Nonbond update at step 528240 UPDECI: Nonbond update at step 528260 UPDECI: Nonbond update at step 528280 DYNA> 528300 1056.60000 -3773.51232 2023.13151 -5796.64383 296.51553 DYNA PROP> 21.14888 -3753.94037 2080.78176 19.57195 1910.42175 DYNA INTERN> 659.58537 938.78156 0.00000 396.76255 297.11016 DYNA EXTERN> -1835.72156 -3698.72195 0.00000 -2554.43996 0.00000 DYNA PRESS> 0.00000 -1273.61450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528300 UPDECI: Nonbond update at step 528320 UPDECI: Nonbond update at step 528340 UPDECI: Nonbond update at step 528360 UPDECI: Nonbond update at step 528380 DYNA> 528400 1056.80000 -3773.62348 2022.81668 -5796.44016 296.46939 DYNA PROP> 21.10369 -3754.64488 2080.63025 18.97860 1464.88349 DYNA INTERN> 658.96214 919.91512 0.00000 397.92807 322.23330 DYNA EXTERN> -1814.11148 -3721.67844 0.00000 -2559.68888 0.00000 DYNA PRESS> 0.00000 -976.58899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 528400 1056.80000 -3773.62348 2022.81668 -5796.44016 296.46939 DYNA PROP> 21.10369 -3765.76646 2080.63025 7.85703 1464.88349 DYNA INTERN> 658.96214 919.91512 0.00000 397.92807 322.23330 DYNA EXTERN> -1814.11148 -3721.67844 0.00000 -2559.68888 0.00000 DYNA PRESS> 0.00000 -976.58899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528400 UPDECI: Nonbond update at step 528420 UPDECI: Nonbond update at step 528440 UPDECI: Nonbond update at step 528460 UPDECI: Nonbond update at step 528480 DYNA> 528500 1057.00000 -3775.79080 2076.41646 -5852.20726 304.32512 DYNA PROP> 20.70510 -3754.39710 2131.90308 21.39369 2026.27513 DYNA INTERN> 647.46023 949.48914 0.00000 392.56775 270.24076 DYNA EXTERN> -1834.18874 -3725.18569 0.00000 -2552.59072 0.00000 DYNA PRESS> 0.00000 -1350.85009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528500 UPDECI: Nonbond update at step 528520 UPDECI: Nonbond update at step 528540 UPDECI: Nonbond update at step 528560 UPDECI: Nonbond update at step 528580 DYNA> 528600 1057.20000 -3774.33177 2045.99085 -5820.32262 299.86586 DYNA PROP> 20.98294 -3754.07812 2102.96655 20.25366 2521.15621 DYNA INTERN> 657.87155 949.17977 0.00000 380.64102 305.59530 DYNA EXTERN> -1845.17660 -3713.08603 0.00000 -2555.34762 0.00000 DYNA PRESS> 0.00000 -1680.77080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 528600 1057.20000 -3774.33177 2045.99085 -5820.32262 299.86586 DYNA PROP> 20.98294 -3752.00904 2102.96655 22.32274 2521.15621 DYNA INTERN> 657.87155 949.17977 0.00000 380.64102 305.59530 DYNA EXTERN> -1845.17660 -3713.08603 0.00000 -2555.34762 0.00000 DYNA PRESS> 0.00000 -1680.77080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528600 UPDECI: Nonbond update at step 528620 UPDECI: Nonbond update at step 528640 UPDECI: Nonbond update at step 528660 UPDECI: Nonbond update at step 528680 DYNA> 528700 1057.40000 -3774.04266 2025.47775 -5799.52040 296.85941 DYNA PROP> 21.24871 -3754.93329 2083.50962 19.10937 2373.15833 DYNA INTERN> 671.03301 954.87069 0.00000 382.46876 292.25938 DYNA EXTERN> -1815.58249 -3718.44454 0.00000 -2566.12521 0.00000 DYNA PRESS> 0.00000 -1582.10555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528700 UPDECI: Nonbond update at step 528720 UPDECI: Nonbond update at step 528740 UPDECI: Nonbond update at step 528760 UPDECI: Nonbond update at step 528780 DYNA> 528800 1057.60000 -3774.51711 2065.41601 -5839.93312 302.71286 DYNA PROP> 21.07308 -3754.83735 2122.44709 19.67975 3650.59283 DYNA INTERN> 689.77644 925.83766 0.00000 378.89543 292.84261 DYNA EXTERN> -1830.94489 -3720.49343 0.00000 -2575.84694 0.00000 DYNA PRESS> 0.00000 -2433.72855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 528800 1057.60000 -3774.51711 2065.41601 -5839.93312 302.71286 DYNA PROP> 21.07308 -3749.08201 2122.44709 25.43509 3650.59283 DYNA INTERN> 689.77644 925.83766 0.00000 378.89543 292.84261 DYNA EXTERN> -1830.94489 -3720.49343 0.00000 -2575.84694 0.00000 DYNA PRESS> 0.00000 -2433.72855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528800 UPDECI: Nonbond update at step 528820 UPDECI: Nonbond update at step 528840 UPDECI: Nonbond update at step 528860 UPDECI: Nonbond update at step 528880 DYNA> 528900 1057.80000 -3773.43254 2017.95330 -5791.38585 295.75660 DYNA PROP> 21.13023 -3754.60948 2075.55175 18.82307 1421.27322 DYNA INTERN> 653.36272 943.77583 0.00000 384.82431 303.25376 DYNA EXTERN> -1797.82871 -3710.18586 0.00000 -2568.58789 0.00000 DYNA PRESS> 0.00000 -947.51548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 528900 UPDECI: Nonbond update at step 528920 UPDECI: Nonbond update at step 528940 UPDECI: Nonbond update at step 528960 UPDECI: Nonbond update at step 528980 DYNA> 529000 1058.00000 -3775.28444 2049.41313 -5824.69756 300.36744 DYNA PROP> 20.86879 -3754.28406 2106.27931 21.00038 2194.24257 DYNA INTERN> 669.09468 919.27810 0.00000 371.26528 310.12964 DYNA EXTERN> -1809.22100 -3725.69097 0.00000 -2559.55328 0.00000 DYNA PRESS> 0.00000 -1462.82838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1058.00000 -3773.71097 2037.58041 -5811.29139 298.63320 AVER PROP> 21.09481 -3754.50134 2095.20262 19.20964 2206.31849 AVER INTERN> 661.65671 941.69228 0.00000 383.53703 301.12664 AVER EXTERN> -1828.05725 -3709.51469 0.00000 -2561.73211 0.00000 AVER PRESS> 0.00000 -1470.87900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1058.00000 1.12937 25.18191 25.87459 3.69073 FLUC PROP> 0.21581 0.35591 24.56222 1.19072 689.34685 FLUC INTERN> 18.14280 20.91615 0.00000 13.45529 12.61318 FLUC EXTERN> 17.70000 16.45695 0.00000 8.55950 0.00000 FLUC PRESS> 0.00000 459.56457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.11879874E-04 -1.11879874E-04 E AT STEP 0 : -3754.4453 -3754.4453 CORR. COEFFICIENT : -9.07438956E-02 -9.07438956E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 529000 1058.00000 -3775.28444 2049.41313 -5824.69756 300.36744 DYNA PROP> 20.86879 -3753.13571 2106.27931 22.14872 2194.24257 DYNA INTERN> 669.09468 919.27810 0.00000 371.26528 310.12964 DYNA EXTERN> -1809.22100 -3725.69097 0.00000 -2559.55328 0.00000 DYNA PRESS> 0.00000 -1462.82838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529000 UPDECI: Nonbond update at step 529020 UPDECI: Nonbond update at step 529040 UPDECI: Nonbond update at step 529060 UPDECI: Nonbond update at step 529080 DYNA> 529100 1058.20000 -3775.97266 2080.70013 -5856.67279 304.95295 DYNA PROP> 20.70657 -3753.77407 2136.04780 22.19859 2138.53266 DYNA INTERN> 662.24111 924.49851 0.00000 369.79020 304.51078 DYNA EXTERN> -1823.63188 -3744.48879 0.00000 -2549.59273 0.00000 DYNA PRESS> 0.00000 -1425.68844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529100 UPDECI: Nonbond update at step 529120 UPDECI: Nonbond update at step 529140 UPDECI: Nonbond update at step 529160 UPDECI: Nonbond update at step 529180 DYNA> 529200 1058.40000 -3771.98730 2047.81685 -5819.80415 300.13348 DYNA PROP> 21.29403 -3753.78356 2106.41072 18.20374 1908.02315 DYNA INTERN> 656.73559 921.90992 0.00000 397.36886 307.61950 DYNA EXTERN> -1824.60879 -3731.59251 0.00000 -2547.23672 0.00000 DYNA PRESS> 0.00000 -1272.01543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 529200 1058.40000 -3771.98730 2047.81685 -5819.80415 300.13348 DYNA PROP> 21.29403 -3758.71536 2106.41072 13.27194 1908.02315 DYNA INTERN> 656.73559 921.90992 0.00000 397.36886 307.61950 DYNA EXTERN> -1824.60879 -3731.59251 0.00000 -2547.23672 0.00000 DYNA PRESS> 0.00000 -1272.01543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529200 UPDECI: Nonbond update at step 529220 UPDECI: Nonbond update at step 529240 UPDECI: Nonbond update at step 529260 UPDECI: Nonbond update at step 529280 DYNA> 529300 1058.60000 -3771.90944 1999.25072 -5771.16016 293.01550 DYNA PROP> 21.31113 -3753.61261 2058.31307 18.29683 2543.62570 DYNA INTERN> 677.87077 957.86401 0.00000 360.71287 308.13418 DYNA EXTERN> -1807.09804 -3712.39425 0.00000 -2556.24970 0.00000 DYNA PRESS> 0.00000 -1695.75047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529300 UPDECI: Nonbond update at step 529320 UPDECI: Nonbond update at step 529340 UPDECI: Nonbond update at step 529360 UPDECI: Nonbond update at step 529380 DYNA> 529400 1058.80000 -3771.71329 2018.09308 -5789.80638 295.77709 DYNA PROP> 20.99933 -3752.76482 2076.27888 18.94848 1362.31228 DYNA INTERN> 652.84289 982.08836 0.00000 361.31948 319.24028 DYNA EXTERN> -1826.10932 -3729.62755 0.00000 -2549.56052 0.00000 DYNA PRESS> 0.00000 -908.20819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 529400 1058.80000 -3771.71329 2018.09308 -5789.80638 295.77709 DYNA PROP> 20.99933 -3755.53850 2076.27888 16.17479 1362.31228 DYNA INTERN> 652.84289 982.08836 0.00000 361.31948 319.24028 DYNA EXTERN> -1826.10932 -3729.62755 0.00000 -2549.56052 0.00000 DYNA PRESS> 0.00000 -908.20819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529400 UPDECI: Nonbond update at step 529420 UPDECI: Nonbond update at step 529440 UPDECI: Nonbond update at step 529460 UPDECI: Nonbond update at step 529480 DYNA> 529500 1059.00000 -3772.40531 2064.67377 -5837.07908 302.60408 DYNA PROP> 21.02870 -3752.92422 2122.55797 19.48109 2866.68404 DYNA INTERN> 645.98667 931.34905 0.00000 368.98819 307.51767 DYNA EXTERN> -1823.54274 -3704.67368 0.00000 -2562.70425 0.00000 DYNA PRESS> 0.00000 -1911.12269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529500 UPDECI: Nonbond update at step 529520 UPDECI: Nonbond update at step 529540 UPDECI: Nonbond update at step 529560 UPDECI: Nonbond update at step 529580 DYNA> 529600 1059.20000 -3774.03381 2062.23792 -5836.27172 302.24707 DYNA PROP> 21.12359 -3752.94152 2119.10822 21.09229 2864.46212 DYNA INTERN> 662.45326 942.24952 0.00000 401.29325 271.63542 DYNA EXTERN> -1852.62884 -3687.44066 0.00000 -2573.83368 0.00000 DYNA PRESS> 0.00000 -1909.64141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 529600 1059.20000 -3774.03381 2062.23792 -5836.27172 302.24707 DYNA PROP> 21.12359 -3756.88414 2119.10822 17.14967 2864.46212 DYNA INTERN> 662.45326 942.24952 0.00000 401.29325 271.63542 DYNA EXTERN> -1852.62884 -3687.44066 0.00000 -2573.83368 0.00000 DYNA PRESS> 0.00000 -1909.64141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529600 UPDECI: Nonbond update at step 529620 UPDECI: Nonbond update at step 529640 UPDECI: Nonbond update at step 529660 UPDECI: Nonbond update at step 529680 DYNA> 529700 1059.40000 -3772.20448 2013.48196 -5785.68644 295.10127 DYNA PROP> 21.36030 -3752.98108 2072.08176 19.22339 1919.50043 DYNA INTERN> 664.17171 956.39716 0.00000 373.45556 291.99942 DYNA EXTERN> -1824.10841 -3697.57741 0.00000 -2550.02446 0.00000 DYNA PRESS> 0.00000 -1279.66695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529700 UPDECI: Nonbond update at step 529720 UPDECI: Nonbond update at step 529740 UPDECI: Nonbond update at step 529760 UPDECI: Nonbond update at step 529780 DYNA> 529800 1059.60000 -3773.21507 2032.75026 -5805.96533 297.92528 DYNA PROP> 21.10146 -3753.35943 2090.61638 19.85564 2605.63149 DYNA INTERN> 666.21070 950.31273 0.00000 385.13670 299.60470 DYNA EXTERN> -1840.05234 -3716.32804 0.00000 -2550.84977 0.00000 DYNA PRESS> 0.00000 -1737.08766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 529800 1059.60000 -3773.21507 2032.75026 -5805.96533 297.92528 DYNA PROP> 21.10146 -3752.37139 2090.61638 20.84368 2605.63149 DYNA INTERN> 666.21070 950.31273 0.00000 385.13670 299.60470 DYNA EXTERN> -1840.05234 -3716.32804 0.00000 -2550.84977 0.00000 DYNA PRESS> 0.00000 -1737.08766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529800 UPDECI: Nonbond update at step 529820 UPDECI: Nonbond update at step 529840 UPDECI: Nonbond update at step 529860 UPDECI: Nonbond update at step 529880 DYNA> 529900 1059.80000 -3773.08457 2051.77147 -5824.85604 300.71308 DYNA PROP> 21.08133 -3753.58791 2109.68700 19.49666 1796.34478 DYNA INTERN> 644.70640 940.84170 0.00000 375.23344 318.10662 DYNA EXTERN> -1834.43354 -3724.29527 0.00000 -2545.01539 0.00000 DYNA PRESS> 0.00000 -1197.56318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 529900 UPDECI: Nonbond update at step 529920 UPDECI: Nonbond update at step 529940 UPDECI: Nonbond update at step 529960 UPDECI: Nonbond update at step 529980 DYNA> 530000 1060.00000 -3773.46448 2061.09907 -5834.56355 302.08016 DYNA PROP> 21.25942 -3753.66611 2119.08171 19.79837 1292.02284 DYNA INTERN> 670.02952 922.96369 0.00000 368.12717 291.51893 DYNA EXTERN> -1826.81829 -3718.76528 0.00000 -2541.61927 0.00000 DYNA PRESS> 0.00000 -861.34856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1060.00000 -3772.71919 2040.32354 -5813.04272 299.03524 AVER PROP> 21.18140 -3753.36730 2098.38715 19.35189 2013.32829 AVER INTERN> 662.78498 943.55386 0.00000 377.83483 304.79106 AVER EXTERN> -1834.23954 -3714.13794 0.00000 -2553.62997 0.00000 AVER PRESS> 0.00000 -1342.21886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1060.00000 1.06031 24.37347 24.98713 3.57224 FLUC PROP> 0.20440 0.45198 23.80731 1.05598 683.96619 FLUC INTERN> 16.83273 19.64324 0.00000 13.47867 11.56698 FLUC EXTERN> 17.44196 20.55873 0.00000 8.62990 0.00000 FLUC PRESS> 0.00000 455.97746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.86660328E-04 4.86660328E-04 E AT STEP 0 : -3753.6109 -3753.6109 CORR. COEFFICIENT : 0.31082399 0.31082399 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 530000 1060.00000 -3773.46448 2061.09907 -5834.56355 302.08016 DYNA PROP> 21.25942 -3755.94636 2119.08171 17.51812 1292.02284 DYNA INTERN> 670.02952 922.96369 0.00000 368.12717 291.51893 DYNA EXTERN> -1826.81829 -3718.76528 0.00000 -2541.61927 0.00000 DYNA PRESS> 0.00000 -861.34856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530000 UPDECI: Nonbond update at step 530020 UPDECI: Nonbond update at step 530040 UPDECI: Nonbond update at step 530060 UPDECI: Nonbond update at step 530080 DYNA> 530100 1060.20000 -3772.98416 2021.24853 -5794.23269 296.23956 DYNA PROP> 21.17812 -3753.69936 2079.65334 19.28480 1546.05332 DYNA INTERN> 670.78071 937.10637 0.00000 373.93703 304.34527 DYNA EXTERN> -1811.05242 -3727.85474 0.00000 -2541.49491 0.00000 DYNA PRESS> 0.00000 -1030.70221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530100 UPDECI: Nonbond update at step 530120 UPDECI: Nonbond update at step 530140 UPDECI: Nonbond update at step 530160 UPDECI: Nonbond update at step 530180 DYNA> 530200 1060.40000 -3771.19336 2049.21769 -5820.41105 300.33879 DYNA PROP> 21.47085 -3753.03483 2108.36611 18.15853 2455.81718 DYNA INTERN> 668.57187 947.38572 0.00000 370.10527 315.98996 DYNA EXTERN> -1865.41456 -3698.42540 0.00000 -2558.62391 0.00000 DYNA PRESS> 0.00000 -1637.21145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 530200 1060.40000 -3771.19336 2049.21769 -5820.41105 300.33879 DYNA PROP> 21.47085 -3752.94907 2108.36611 18.24429 2455.81718 DYNA INTERN> 668.57187 947.38572 0.00000 370.10527 315.98996 DYNA EXTERN> -1865.41456 -3698.42540 0.00000 -2558.62391 0.00000 DYNA PRESS> 0.00000 -1637.21145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530200 UPDECI: Nonbond update at step 530220 UPDECI: Nonbond update at step 530240 UPDECI: Nonbond update at step 530260 UPDECI: Nonbond update at step 530280 DYNA> 530300 1060.60000 -3773.71569 2065.14971 -5838.86540 302.67383 DYNA PROP> 21.13472 -3752.99889 2122.52478 20.71680 1844.54048 DYNA INTERN> 654.56414 954.06876 0.00000 387.16150 297.36300 DYNA EXTERN> -1856.00431 -3712.19254 0.00000 -2563.82595 0.00000 DYNA PRESS> 0.00000 -1229.69365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530300 UPDECI: Nonbond update at step 530320 UPDECI: Nonbond update at step 530340 UPDECI: Nonbond update at step 530360 UPDECI: Nonbond update at step 530380 DYNA> 530400 1060.80000 -3772.82729 2020.34225 -5793.16954 296.10673 DYNA PROP> 21.25048 -3753.03329 2078.57041 19.79400 1486.69068 DYNA INTERN> 678.25956 910.02171 0.00000 374.86635 283.73666 DYNA EXTERN> -1813.73910 -3670.25784 0.00000 -2556.05687 0.00000 DYNA PRESS> 0.00000 -991.12712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 530400 1060.80000 -3772.82729 2020.34225 -5793.16954 296.10673 DYNA PROP> 21.25048 -3748.19406 2078.57041 24.63322 1486.69068 DYNA INTERN> 678.25956 910.02171 0.00000 374.86635 283.73666 DYNA EXTERN> -1813.73910 -3670.25784 0.00000 -2556.05687 0.00000 DYNA PRESS> 0.00000 -991.12712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530400 UPDECI: Nonbond update at step 530420 UPDECI: Nonbond update at step 530440 UPDECI: Nonbond update at step 530460 UPDECI: Nonbond update at step 530480 DYNA> 530500 1061.00000 -3773.00091 2002.41630 -5775.41721 293.47946 DYNA PROP> 21.56885 -3754.36423 2061.87962 18.63668 3146.73794 DYNA INTERN> 677.02635 948.20651 0.00000 369.85666 319.89446 DYNA EXTERN> -1829.16084 -3703.16003 0.00000 -2558.08032 0.00000 DYNA PRESS> 0.00000 -2097.82530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530500 UPDECI: Nonbond update at step 530520 UPDECI: Nonbond update at step 530540 UPDECI: Nonbond update at step 530560 UPDECI: Nonbond update at step 530580 DYNA> 530600 1061.20000 -3775.09095 2052.24706 -5827.33801 300.78279 DYNA PROP> 21.01136 -3753.63906 2109.20507 21.45189 419.10123 DYNA INTERN> 647.45298 941.95961 0.00000 340.27680 292.65280 DYNA EXTERN> -1827.38231 -3683.81488 0.00000 -2538.48300 0.00000 DYNA PRESS> 0.00000 -279.40082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 530600 1061.20000 -3775.09095 2052.24706 -5827.33801 300.78279 DYNA PROP> 21.01136 -3757.02999 2109.20507 18.06096 419.10123 DYNA INTERN> 647.45298 941.95961 0.00000 340.27680 292.65280 DYNA EXTERN> -1827.38231 -3683.81488 0.00000 -2538.48300 0.00000 DYNA PRESS> 0.00000 -279.40082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530600 UPDECI: Nonbond update at step 530620 UPDECI: Nonbond update at step 530640 UPDECI: Nonbond update at step 530660 UPDECI: Nonbond update at step 530680 DYNA> 530700 1061.40000 -3771.90240 2033.30759 -5805.20999 298.00697 DYNA PROP> 21.57934 -3753.17810 2093.31378 18.72430 1844.43719 DYNA INTERN> 691.90166 952.79827 0.00000 369.94452 296.26626 DYNA EXTERN> -1821.51577 -3734.80335 0.00000 -2559.80159 0.00000 DYNA PRESS> 0.00000 -1229.62479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530700 UPDECI: Nonbond update at step 530720 UPDECI: Nonbond update at step 530740 UPDECI: Nonbond update at step 530760 UPDECI: Nonbond update at step 530780 DYNA> 530800 1061.60000 -3772.74368 2030.04977 -5802.79346 297.52949 DYNA PROP> 21.34986 -3753.01427 2089.35529 19.72942 1816.89952 DYNA INTERN> 662.45116 945.64582 0.00000 377.83592 309.34471 DYNA EXTERN> -1836.84776 -3705.54424 0.00000 -2555.67908 0.00000 DYNA PRESS> 0.00000 -1211.26634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 530800 1061.60000 -3772.74368 2030.04977 -5802.79346 297.52949 DYNA PROP> 21.34986 -3750.82464 2089.35529 21.91905 1816.89952 DYNA INTERN> 662.45116 945.64582 0.00000 377.83592 309.34471 DYNA EXTERN> -1836.84776 -3705.54424 0.00000 -2555.67908 0.00000 DYNA PRESS> 0.00000 -1211.26634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530800 UPDECI: Nonbond update at step 530820 UPDECI: Nonbond update at step 530840 UPDECI: Nonbond update at step 530860 UPDECI: Nonbond update at step 530880 DYNA> 530900 1061.80000 -3772.41690 2021.63078 -5794.04767 296.29558 DYNA PROP> 21.27892 -3752.42537 2080.54656 19.99153 2274.46703 DYNA INTERN> 658.80118 968.45697 0.00000 342.21191 309.55989 DYNA EXTERN> -1802.28932 -3705.33742 0.00000 -2565.45089 0.00000 DYNA PRESS> 0.00000 -1516.31135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 530900 UPDECI: Nonbond update at step 530920 UPDECI: Nonbond update at step 530940 UPDECI: Nonbond update at step 530960 UPDECI: Nonbond update at step 530980 DYNA> 531000 1062.00000 -3770.81628 2010.86057 -5781.67684 294.71707 DYNA PROP> 21.72897 -3752.82482 2071.39972 17.99146 2347.90242 DYNA INTERN> 691.73013 937.87312 0.00000 340.23924 314.22049 DYNA EXTERN> -1817.46893 -3678.91217 0.00000 -2569.35873 0.00000 DYNA PRESS> 0.00000 -1565.26828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1062.00000 -3772.80199 2040.67431 -5813.47630 299.08665 AVER PROP> 21.33893 -3753.25718 2099.31600 19.54481 2124.27543 AVER INTERN> 671.98640 934.21463 0.00000 367.75413 305.78268 AVER EXTERN> -1837.20581 -3698.36134 0.00000 -2557.64699 0.00000 AVER PRESS> 0.00000 -1416.18362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1062.00000 1.11700 23.93124 24.63918 3.50743 FLUC PROP> 0.21217 0.50751 23.33461 1.11200 683.22135 FLUC INTERN> 17.62836 20.11336 0.00000 13.26902 11.44374 FLUC EXTERN> 18.86303 20.52702 0.00000 8.92916 0.00000 FLUC PRESS> 0.00000 455.48090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.43571190E-04 8.43571190E-04 E AT STEP 0 : -3753.6794 -3753.6794 CORR. COEFFICIENT : 0.47982903 0.47982903 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 531000 1062.00000 -3770.81628 2010.86057 -5781.67684 294.71707 DYNA PROP> 21.72897 -3754.49989 2071.39972 16.31639 2347.90242 DYNA INTERN> 691.73013 937.87312 0.00000 340.23924 314.22049 DYNA EXTERN> -1817.46893 -3678.91217 0.00000 -2569.35873 0.00000 DYNA PRESS> 0.00000 -1565.26828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531000 UPDECI: Nonbond update at step 531020 UPDECI: Nonbond update at step 531040 UPDECI: Nonbond update at step 531060 UPDECI: Nonbond update at step 531080 DYNA> 531100 1062.20000 -3771.39692 2009.04809 -5780.44501 294.45143 DYNA PROP> 21.53411 -3752.69662 2069.14408 18.70030 3690.11735 DYNA INTERN> 688.38901 975.68060 0.00000 387.09423 280.25407 DYNA EXTERN> -1822.23835 -3724.14874 0.00000 -2565.47583 0.00000 DYNA PRESS> 0.00000 -2460.07823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531100 UPDECI: Nonbond update at step 531120 UPDECI: Nonbond update at step 531140 UPDECI: Nonbond update at step 531160 UPDECI: Nonbond update at step 531180 DYNA> 531200 1062.40000 -3773.81315 2064.17348 -5837.98663 302.53076 DYNA PROP> 21.20031 -3753.17194 2122.11070 20.64120 2086.80922 DYNA INTERN> 672.11731 899.39386 0.00000 385.11932 283.18168 DYNA EXTERN> -1835.71532 -3671.92096 0.00000 -2570.16252 0.00000 DYNA PRESS> 0.00000 -1391.20615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 531200 1062.40000 -3773.81315 2064.17348 -5837.98663 302.53076 DYNA PROP> 21.20031 -3758.47604 2122.11070 15.33711 2086.80922 DYNA INTERN> 672.11731 899.39386 0.00000 385.11932 283.18168 DYNA EXTERN> -1835.71532 -3671.92096 0.00000 -2570.16252 0.00000 DYNA PRESS> 0.00000 -1391.20615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531200 UPDECI: Nonbond update at step 531220 UPDECI: Nonbond update at step 531240 UPDECI: Nonbond update at step 531260 UPDECI: Nonbond update at step 531280 DYNA> 531300 1062.60000 -3773.73449 2095.35839 -5869.09288 307.10130 DYNA PROP> 20.86447 -3752.55133 2152.53865 21.18316 1166.98841 DYNA INTERN> 639.36752 945.98174 0.00000 356.24566 293.56055 DYNA EXTERN> -1847.03663 -3710.28607 0.00000 -2546.92566 0.00000 DYNA PRESS> 0.00000 -777.99227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531300 UPDECI: Nonbond update at step 531320 UPDECI: Nonbond update at step 531340 UPDECI: Nonbond update at step 531360 UPDECI: Nonbond update at step 531380 DYNA> 531400 1062.80000 -3770.21922 2028.81413 -5799.03335 297.34839 DYNA PROP> 21.59781 -3752.55796 2089.50848 17.66126 1487.62782 DYNA INTERN> 680.45138 946.55968 0.00000 376.83132 306.08417 DYNA EXTERN> -1822.17873 -3748.59847 0.00000 -2538.18269 0.00000 DYNA PRESS> 0.00000 -991.75188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 531400 1062.80000 -3770.21922 2028.81413 -5799.03335 297.34839 DYNA PROP> 21.59781 -3747.40706 2089.50848 22.81216 1487.62782 DYNA INTERN> 680.45138 946.55968 0.00000 376.83132 306.08417 DYNA EXTERN> -1822.17873 -3748.59847 0.00000 -2538.18269 0.00000 DYNA PRESS> 0.00000 -991.75188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531400 UPDECI: Nonbond update at step 531420 UPDECI: Nonbond update at step 531440 UPDECI: Nonbond update at step 531460 UPDECI: Nonbond update at step 531480 DYNA> 531500 1063.00000 -3771.41117 2038.91082 -5810.32199 298.82819 DYNA PROP> 21.51391 -3752.63939 2098.92671 18.77178 1339.60865 DYNA INTERN> 687.52167 956.58003 0.00000 368.69644 281.94752 DYNA EXTERN> -1856.95121 -3700.71948 0.00000 -2547.39698 0.00000 DYNA PRESS> 0.00000 -893.07244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531500 UPDECI: Nonbond update at step 531520 UPDECI: Nonbond update at step 531540 UPDECI: Nonbond update at step 531560 UPDECI: Nonbond update at step 531580 DYNA> 531600 1063.20000 -3772.29884 2044.67674 -5816.97557 299.67326 DYNA PROP> 21.41548 -3752.43212 2103.79596 19.86672 2587.46370 DYNA INTERN> 669.15540 928.90003 0.00000 387.62292 299.67469 DYNA EXTERN> -1852.94533 -3687.89069 0.00000 -2561.49260 0.00000 DYNA PRESS> 0.00000 -1724.97580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 531600 1063.20000 -3772.29884 2044.67674 -5816.97557 299.67326 DYNA PROP> 21.41548 -3748.41763 2103.79596 23.88121 2587.46370 DYNA INTERN> 669.15540 928.90003 0.00000 387.62292 299.67469 DYNA EXTERN> -1852.94533 -3687.89069 0.00000 -2561.49260 0.00000 DYNA PRESS> 0.00000 -1724.97580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531600 UPDECI: Nonbond update at step 531620 UPDECI: Nonbond update at step 531640 UPDECI: Nonbond update at step 531660 UPDECI: Nonbond update at step 531680 DYNA> 531700 1063.40000 -3770.97617 2022.17982 -5793.15599 296.37605 DYNA PROP> 21.51611 -3751.57896 2081.11484 19.39721 3110.65200 DYNA INTERN> 679.37640 951.76667 0.00000 362.26602 330.01617 DYNA EXTERN> -1857.50724 -3712.65658 0.00000 -2546.41744 0.00000 DYNA PRESS> 0.00000 -2073.76800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531700 UPDECI: Nonbond update at step 531720 UPDECI: Nonbond update at step 531740 UPDECI: Nonbond update at step 531760 UPDECI: Nonbond update at step 531780 DYNA> 531800 1063.60000 -3771.99043 2011.57100 -5783.56143 294.82120 DYNA PROP> 21.20907 -3750.93969 2069.28187 21.05073 3254.79926 DYNA INTERN> 673.04158 925.67355 0.00000 389.27372 305.70960 DYNA EXTERN> -1830.61093 -3696.15597 0.00000 -2550.49298 0.00000 DYNA PRESS> 0.00000 -2169.86617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 531800 1063.60000 -3771.99043 2011.57100 -5783.56143 294.82120 DYNA PROP> 21.20907 -3756.60648 2069.28187 15.38394 3254.79926 DYNA INTERN> 673.04158 925.67355 0.00000 389.27372 305.70960 DYNA EXTERN> -1830.61093 -3696.15597 0.00000 -2550.49298 0.00000 DYNA PRESS> 0.00000 -2169.86617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531800 UPDECI: Nonbond update at step 531820 UPDECI: Nonbond update at step 531840 UPDECI: Nonbond update at step 531860 UPDECI: Nonbond update at step 531880 DYNA> 531900 1063.80000 -3770.60000 2025.83977 -5796.43977 296.91246 DYNA PROP> 21.37827 -3751.04550 2085.07842 19.55450 2844.83950 DYNA INTERN> 683.03551 972.52407 0.00000 370.62263 312.81515 DYNA EXTERN> -1860.17624 -3728.63317 0.00000 -2546.62773 0.00000 DYNA PRESS> 0.00000 -1896.55966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 531900 UPDECI: Nonbond update at step 531920 UPDECI: Nonbond update at step 531940 UPDECI: Nonbond update at step 531960 UPDECI: Nonbond update at step 531980 DYNA> 532000 1064.00000 -3770.21173 2071.41789 -5841.62962 303.59251 DYNA PROP> 21.51911 -3750.45031 2130.39742 19.76142 3108.11515 DYNA INTERN> 694.36504 876.58344 0.00000 388.50872 286.31260 DYNA EXTERN> -1828.73243 -3717.05278 0.00000 -2541.61421 0.00000 DYNA PRESS> 0.00000 -2072.07677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1064.00000 -3771.70928 2045.99608 -5817.70536 299.86663 AVER PROP> 21.36606 -3752.06280 2104.93060 19.64648 2108.80145 AVER INTERN> 670.61403 930.77897 0.00000 377.63895 303.33529 AVER EXTERN> -1836.00212 -3712.89745 0.00000 -2551.17303 0.00000 AVER PRESS> 0.00000 -1405.86763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1064.00000 1.33804 23.99917 24.69337 3.51738 FLUC PROP> 0.21052 0.83004 23.34489 1.14656 717.28974 FLUC INTERN> 17.89708 23.39148 0.00000 14.18517 12.43207 FLUC EXTERN> 15.37814 20.58845 0.00000 10.00133 0.00000 FLUC PRESS> 0.00000 478.19316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.45426879E-03 2.45426879E-03 E AT STEP 0 : -3753.2912 -3753.2912 CORR. COEFFICIENT : 0.85355683 0.85355683 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 532000 1064.00000 -3770.21173 2071.41789 -5841.62962 303.59251 DYNA PROP> 21.51911 -3750.44484 2130.39742 19.76689 3108.11515 DYNA INTERN> 694.36504 876.58344 0.00000 388.50872 286.31260 DYNA EXTERN> -1828.73243 -3717.05278 0.00000 -2541.61421 0.00000 DYNA PRESS> 0.00000 -2072.07677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532000 UPDECI: Nonbond update at step 532020 UPDECI: Nonbond update at step 532040 UPDECI: Nonbond update at step 532060 UPDECI: Nonbond update at step 532080 DYNA> 532100 1064.20000 -3769.48547 2052.98878 -5822.47425 300.89150 DYNA PROP> 21.47647 -3750.54440 2112.37610 18.94108 2967.59543 DYNA INTERN> 654.55525 940.92152 0.00000 372.54470 309.00077 DYNA EXTERN> -1808.47444 -3747.12255 0.00000 -2543.89951 0.00000 DYNA PRESS> 0.00000 -1978.39695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532100 UPDECI: Nonbond update at step 532120 UPDECI: Nonbond update at step 532140 UPDECI: Nonbond update at step 532160 UPDECI: Nonbond update at step 532180 DYNA> 532200 1064.40000 -3770.83350 2031.10520 -5801.93871 297.68418 DYNA PROP> 21.19151 -3750.64129 2089.38970 20.19221 2319.48924 DYNA INTERN> 671.04816 935.77347 0.00000 384.55151 315.03279 DYNA EXTERN> -1807.10942 -3741.09491 0.00000 -2560.14031 0.00000 DYNA PRESS> 0.00000 -1546.32616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 532200 1064.40000 -3770.83350 2031.10520 -5801.93871 297.68418 DYNA PROP> 21.19151 -3746.85716 2089.38970 23.97635 2319.48924 DYNA INTERN> 671.04816 935.77347 0.00000 384.55151 315.03279 DYNA EXTERN> -1807.10942 -3741.09491 0.00000 -2560.14031 0.00000 DYNA PRESS> 0.00000 -1546.32616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532200 UPDECI: Nonbond update at step 532220 UPDECI: Nonbond update at step 532240 UPDECI: Nonbond update at step 532260 UPDECI: Nonbond update at step 532280 DYNA> 532300 1064.60000 -3769.76447 2018.60643 -5788.37090 295.85233 DYNA PROP> 21.35385 -3750.94952 2077.60244 18.81495 2659.93807 DYNA INTERN> 675.35657 979.25286 0.00000 383.73338 298.54368 DYNA EXTERN> -1837.17837 -3729.98715 0.00000 -2558.09187 0.00000 DYNA PRESS> 0.00000 -1773.29205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532300 UPDECI: Nonbond update at step 532320 UPDECI: Nonbond update at step 532340 UPDECI: Nonbond update at step 532360 UPDECI: Nonbond update at step 532380 DYNA> 532400 1064.80000 -3770.52498 2056.23700 -5826.76198 301.36756 DYNA PROP> 21.10836 -3750.98032 2113.57006 19.54466 1178.96915 DYNA INTERN> 673.16037 911.64481 0.00000 377.77088 291.47173 DYNA EXTERN> -1808.38928 -3722.25900 0.00000 -2550.16149 0.00000 DYNA PRESS> 0.00000 -785.97943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 532400 1064.80000 -3770.52498 2056.23700 -5826.76198 301.36756 DYNA PROP> 21.10836 -3749.57907 2113.57006 20.94591 1178.96915 DYNA INTERN> 673.16037 911.64481 0.00000 377.77088 291.47173 DYNA EXTERN> -1808.38928 -3722.25900 0.00000 -2550.16149 0.00000 DYNA PRESS> 0.00000 -785.97943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532400 UPDECI: Nonbond update at step 532420 UPDECI: Nonbond update at step 532440 UPDECI: Nonbond update at step 532460 UPDECI: Nonbond update at step 532480 DYNA> 532500 1065.00000 -3769.31365 2032.93573 -5802.24937 297.95247 DYNA PROP> 21.34606 -3750.73407 2091.24557 18.57958 2923.96936 DYNA INTERN> 678.88651 924.75057 0.00000 386.19808 312.90144 DYNA EXTERN> -1852.34332 -3693.33550 0.00000 -2559.30716 0.00000 DYNA PRESS> 0.00000 -1949.31291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532500 UPDECI: Nonbond update at step 532520 UPDECI: Nonbond update at step 532540 UPDECI: Nonbond update at step 532560 UPDECI: Nonbond update at step 532580 DYNA> 532600 1065.20000 -3769.45976 2031.04161 -5800.50138 297.67486 DYNA PROP> 21.15743 -3750.38745 2088.72154 19.07231 2594.64722 DYNA INTERN> 668.45555 949.12892 0.00000 375.63218 322.30981 DYNA EXTERN> -1849.28304 -3721.36667 0.00000 -2545.37813 0.00000 DYNA PRESS> 0.00000 -1729.76481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 532600 1065.20000 -3769.45976 2031.04161 -5800.50138 297.67486 DYNA PROP> 21.15743 -3746.20733 2088.72154 23.25244 2594.64722 DYNA INTERN> 668.45555 949.12892 0.00000 375.63218 322.30981 DYNA EXTERN> -1849.28304 -3721.36667 0.00000 -2545.37813 0.00000 DYNA PRESS> 0.00000 -1729.76481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532600 UPDECI: Nonbond update at step 532620 UPDECI: Nonbond update at step 532640 UPDECI: Nonbond update at step 532660 UPDECI: Nonbond update at step 532680 DYNA> 532700 1065.40000 -3770.17239 2044.46412 -5814.63651 299.64210 DYNA PROP> 21.04113 -3749.82623 2101.39280 20.34616 1512.17336 DYNA INTERN> 654.04720 945.49719 0.00000 379.27868 300.50298 DYNA EXTERN> -1826.91324 -3725.44427 0.00000 -2541.60505 0.00000 DYNA PRESS> 0.00000 -1008.11558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532700 UPDECI: Nonbond update at step 532720 UPDECI: Nonbond update at step 532740 UPDECI: Nonbond update at step 532760 UPDECI: Nonbond update at step 532780 DYNA> 532800 1065.60000 -3769.64669 2064.64286 -5834.28956 302.59955 DYNA PROP> 20.90004 -3749.36430 2121.58706 20.28240 2962.88950 DYNA INTERN> 657.52196 939.40784 0.00000 383.75556 311.94267 DYNA EXTERN> -1886.26305 -3711.56194 0.00000 -2529.09261 0.00000 DYNA PRESS> 0.00000 -1975.25967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 532800 1065.60000 -3769.64669 2064.64286 -5834.28956 302.59955 DYNA PROP> 20.90004 -3755.87257 2121.58706 13.77413 2962.88950 DYNA INTERN> 657.52196 939.40784 0.00000 383.75556 311.94267 DYNA EXTERN> -1886.26305 -3711.56194 0.00000 -2529.09261 0.00000 DYNA PRESS> 0.00000 -1975.25967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532800 UPDECI: Nonbond update at step 532820 UPDECI: Nonbond update at step 532840 UPDECI: Nonbond update at step 532860 UPDECI: Nonbond update at step 532880 DYNA> 532900 1065.80000 -3768.47517 2044.32311 -5812.79829 299.62143 DYNA PROP> 21.27036 -3749.48764 2102.36046 18.98753 2530.29226 DYNA INTERN> 674.79833 933.23366 0.00000 405.79806 297.72401 DYNA EXTERN> -1874.54974 -3708.93967 0.00000 -2540.86295 0.00000 DYNA PRESS> 0.00000 -1686.86151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 532900 UPDECI: Nonbond update at step 532920 UPDECI: Nonbond update at step 532940 UPDECI: Nonbond update at step 532960 UPDECI: Nonbond update at step 532980 DYNA> 533000 1066.00000 -3767.12554 2034.29014 -5801.41568 298.15097 DYNA PROP> 21.49850 -3749.26523 2093.42745 17.86031 2281.60348 DYNA INTERN> 675.16903 945.92323 0.00000 392.17079 315.06269 DYNA EXTERN> -1832.86321 -3764.84029 0.00000 -2532.03791 0.00000 DYNA PRESS> 0.00000 -1521.06899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1066.00000 -3769.53358 2043.73634 -5813.26992 299.53543 AVER PROP> 21.21801 -3750.19169 2101.76323 19.34189 2100.23907 AVER INTERN> 667.11004 945.29594 0.00000 378.35352 298.88268 AVER EXTERN> -1839.81938 -3717.32942 0.00000 -2545.76331 0.00000 AVER PRESS> 0.00000 -1400.15938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1066.00000 1.27498 24.04374 24.58170 3.52392 FLUC PROP> 0.22774 0.70560 23.37928 1.12124 709.59792 FLUC INTERN> 17.28108 22.67630 0.00000 13.85858 11.10622 FLUC EXTERN> 28.72127 19.13552 0.00000 10.78243 0.00000 FLUC PRESS> 0.00000 473.06528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98998925E-03 1.98998925E-03 E AT STEP 0 : -3751.1877 -3751.1877 CORR. COEFFICIENT : 0.81413985 0.81413985 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 533000 1066.00000 -3767.12554 2034.29014 -5801.41568 298.15097 DYNA PROP> 21.49850 -3745.28377 2093.42745 21.84177 2281.60348 DYNA INTERN> 675.16903 945.92323 0.00000 392.17079 315.06269 DYNA EXTERN> -1832.86321 -3764.84029 0.00000 -2532.03791 0.00000 DYNA PRESS> 0.00000 -1521.06899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533000 UPDECI: Nonbond update at step 533020 UPDECI: Nonbond update at step 533040 UPDECI: Nonbond update at step 533060 UPDECI: Nonbond update at step 533080 DYNA> 533100 1066.20000 -3771.49900 2079.74592 -5851.24492 304.81309 DYNA PROP> 20.88246 -3750.45561 2135.79070 21.04339 802.62421 DYNA INTERN> 657.36073 936.63442 0.00000 386.08173 280.57068 DYNA EXTERN> -1837.16300 -3728.70822 0.00000 -2546.02126 0.00000 DYNA PRESS> 0.00000 -535.08281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533100 UPDECI: Nonbond update at step 533120 UPDECI: Nonbond update at step 533140 UPDECI: Nonbond update at step 533160 UPDECI: Nonbond update at step 533180 DYNA> 533200 1066.40000 -3773.62999 2096.25631 -5869.88629 307.23290 DYNA PROP> 20.42569 -3750.88075 2151.03995 22.74924 2789.97107 DYNA INTERN> 622.17963 942.17902 0.00000 375.58502 299.84793 DYNA EXTERN> -1836.02687 -3724.78094 0.00000 -2548.87008 0.00000 DYNA PRESS> 0.00000 -1859.98071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 533200 1066.40000 -3773.62999 2096.25631 -5869.88629 307.23290 DYNA PROP> 20.42569 -3758.15332 2151.03995 15.47667 2789.97107 DYNA INTERN> 622.17963 942.17902 0.00000 375.58502 299.84793 DYNA EXTERN> -1836.02687 -3724.78094 0.00000 -2548.87008 0.00000 DYNA PRESS> 0.00000 -1859.98071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533200 UPDECI: Nonbond update at step 533220 UPDECI: Nonbond update at step 533240 UPDECI: Nonbond update at step 533260 UPDECI: Nonbond update at step 533280 DYNA> 533300 1066.60000 -3768.48616 1984.94394 -5753.43010 290.91866 DYNA PROP> 21.36168 -3750.79440 2043.75064 17.69176 2515.95429 DYNA INTERN> 685.39020 972.30799 0.00000 369.59748 301.75385 DYNA EXTERN> -1811.50739 -3717.07127 0.00000 -2553.90096 0.00000 DYNA PRESS> 0.00000 -1677.30286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533300 UPDECI: Nonbond update at step 533320 UPDECI: Nonbond update at step 533340 UPDECI: Nonbond update at step 533360 UPDECI: Nonbond update at step 533380 DYNA> 533400 1066.80000 -3769.29633 2072.49790 -5841.79423 303.75080 DYNA PROP> 21.17095 -3750.74500 2130.36237 18.55132 1289.03525 DYNA INTERN> 657.17783 948.23303 0.00000 351.65650 296.86714 DYNA EXTERN> -1851.41937 -3691.68821 0.00000 -2552.62115 0.00000 DYNA PRESS> 0.00000 -859.35684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 533400 1066.80000 -3769.29633 2072.49790 -5841.79423 303.75080 DYNA PROP> 21.17095 -3750.17370 2130.36237 19.12262 1289.03525 DYNA INTERN> 657.17783 948.23303 0.00000 351.65650 296.86714 DYNA EXTERN> -1851.41937 -3691.68821 0.00000 -2552.62115 0.00000 DYNA PRESS> 0.00000 -859.35684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533400 UPDECI: Nonbond update at step 533420 UPDECI: Nonbond update at step 533440 UPDECI: Nonbond update at step 533460 UPDECI: Nonbond update at step 533480 DYNA> 533500 1067.00000 -3767.99067 2074.79618 -5842.78685 304.08765 DYNA PROP> 21.42062 -3749.64455 2133.71724 18.34612 2843.58012 DYNA INTERN> 670.60837 955.62036 0.00000 359.11585 298.22139 DYNA EXTERN> -1833.69356 -3753.17404 0.00000 -2539.48521 0.00000 DYNA PRESS> 0.00000 -1895.72008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533500 UPDECI: Nonbond update at step 533520 UPDECI: Nonbond update at step 533540 UPDECI: Nonbond update at step 533560 UPDECI: Nonbond update at step 533580 DYNA> 533600 1067.20000 -3770.16919 2057.68469 -5827.85388 301.57974 DYNA PROP> 20.62036 -3748.44638 2112.87868 21.72281 2617.54751 DYNA INTERN> 618.70406 963.87942 0.00000 376.92993 316.92431 DYNA EXTERN> -1867.50523 -3702.58431 0.00000 -2534.20206 0.00000 DYNA PRESS> 0.00000 -1745.03167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 533600 1067.20000 -3770.16919 2057.68469 -5827.85388 301.57974 DYNA PROP> 20.62036 -3749.48600 2112.87868 20.68320 2617.54751 DYNA INTERN> 618.70406 963.87942 0.00000 376.92993 316.92431 DYNA EXTERN> -1867.50523 -3702.58431 0.00000 -2534.20206 0.00000 DYNA PRESS> 0.00000 -1745.03167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533600 UPDECI: Nonbond update at step 533620 UPDECI: Nonbond update at step 533640 UPDECI: Nonbond update at step 533660 UPDECI: Nonbond update at step 533680 DYNA> 533700 1067.40000 -3769.19256 2085.97184 -5855.16440 305.72558 DYNA PROP> 20.93650 -3748.57353 2142.27152 20.61903 816.59527 DYNA INTERN> 646.95747 916.48005 0.00000 383.99535 270.19835 DYNA EXTERN> -1832.69383 -3726.49585 0.00000 -2513.60596 0.00000 DYNA PRESS> 0.00000 -544.39685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533700 UPDECI: Nonbond update at step 533720 UPDECI: Nonbond update at step 533740 UPDECI: Nonbond update at step 533760 UPDECI: Nonbond update at step 533780 DYNA> 533800 1067.60000 -3765.51601 2017.72140 -5783.23741 295.72261 DYNA PROP> 21.44726 -3748.62178 2077.34421 16.89423 2238.73444 DYNA INTERN> 677.00989 968.45036 0.00000 370.11906 302.29141 DYNA EXTERN> -1845.63309 -3718.12990 0.00000 -2537.34515 0.00000 DYNA PRESS> 0.00000 -1492.48963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 533800 1067.60000 -3765.51601 2017.72140 -5783.23741 295.72261 DYNA PROP> 21.44726 -3744.92355 2077.34421 20.59247 2238.73444 DYNA INTERN> 677.00989 968.45036 0.00000 370.11906 302.29141 DYNA EXTERN> -1845.63309 -3718.12990 0.00000 -2537.34515 0.00000 DYNA PRESS> 0.00000 -1492.48963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533800 UPDECI: Nonbond update at step 533820 UPDECI: Nonbond update at step 533840 UPDECI: Nonbond update at step 533860 UPDECI: Nonbond update at step 533880 DYNA> 533900 1067.80000 -3766.52025 2034.21584 -5800.73609 298.14008 DYNA PROP> 21.28054 -3748.14284 2092.91764 18.37740 1816.36899 DYNA INTERN> 655.94344 946.97009 0.00000 378.68408 302.07811 DYNA EXTERN> -1872.95119 -3672.79789 0.00000 -2538.66272 0.00000 DYNA PRESS> 0.00000 -1210.91266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 533900 UPDECI: Nonbond update at step 533920 UPDECI: Nonbond update at step 533940 UPDECI: Nonbond update at step 533960 UPDECI: Nonbond update at step 533980 DYNA> 534000 1068.00000 -3764.81581 2022.93042 -5787.74623 296.48606 DYNA PROP> 21.37250 -3748.45572 2083.21322 16.36009 2421.35832 DYNA INTERN> 684.75867 942.45653 0.00000 384.52602 311.33043 DYNA EXTERN> -1879.09160 -3699.75933 0.00000 -2531.96695 0.00000 DYNA PRESS> 0.00000 -1614.23888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1068.00000 -3768.73096 2044.83471 -5813.56567 299.69641 AVER PROP> 21.14505 -3749.51556 2102.48944 19.21541 2087.37449 AVER INTERN> 667.75291 949.74406 0.00000 371.01309 301.90070 AVER EXTERN> -1848.66617 -3714.87083 0.00000 -2540.43943 0.00000 AVER PRESS> 0.00000 -1391.58299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1068.00000 1.48630 23.80501 24.51928 3.48893 FLUC PROP> 0.22681 1.03415 23.15583 1.17507 843.20202 FLUC INTERN> 18.80343 21.70328 0.00000 12.70217 12.21558 FLUC EXTERN> 20.76878 18.67195 0.00000 11.35851 0.00000 FLUC PRESS> 0.00000 562.13468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04768337E-03 3.04768337E-03 E AT STEP 0 : -3751.0409 -3751.0409 CORR. COEFFICIENT : 0.85073959 0.85073959 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 534000 1068.00000 -3764.81581 2022.93042 -5787.74623 296.48606 DYNA PROP> 21.37250 -3747.65386 2083.21322 17.16196 2421.35832 DYNA INTERN> 684.75867 942.45653 0.00000 384.52602 311.33043 DYNA EXTERN> -1879.09160 -3699.75933 0.00000 -2531.96695 0.00000 DYNA PRESS> 0.00000 -1614.23888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534000 UPDECI: Nonbond update at step 534020 UPDECI: Nonbond update at step 534040 UPDECI: Nonbond update at step 534060 UPDECI: Nonbond update at step 534080 DYNA> 534100 1068.20000 -3765.25717 2013.86521 -5779.12238 295.15744 DYNA PROP> 21.50037 -3748.30970 2073.86883 16.94747 1631.40232 DYNA INTERN> 684.48285 956.55485 0.00000 372.77586 322.45824 DYNA EXTERN> -1878.50777 -3699.17822 0.00000 -2537.70821 0.00000 DYNA PRESS> 0.00000 -1087.60155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534100 UPDECI: Nonbond update at step 534120 UPDECI: Nonbond update at step 534140 UPDECI: Nonbond update at step 534160 UPDECI: Nonbond update at step 534180 DYNA> 534200 1068.40000 -3767.40441 2044.64632 -5812.05074 299.66880 DYNA PROP> 21.12010 -3748.17556 2102.45541 19.22886 1723.67829 DYNA INTERN> 663.67131 963.15417 0.00000 365.02048 313.45575 DYNA EXTERN> -1852.01069 -3730.92519 0.00000 -2534.41655 0.00000 DYNA PRESS> 0.00000 -1149.11886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 534200 1068.40000 -3767.40441 2044.64632 -5812.05074 299.66880 DYNA PROP> 21.12010 -3746.26277 2102.45541 21.14164 1723.67829 DYNA INTERN> 663.67131 963.15417 0.00000 365.02048 313.45575 DYNA EXTERN> -1852.01069 -3730.92519 0.00000 -2534.41655 0.00000 DYNA PRESS> 0.00000 -1149.11886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534200 UPDECI: Nonbond update at step 534220 UPDECI: Nonbond update at step 534240 UPDECI: Nonbond update at step 534260 UPDECI: Nonbond update at step 534280 DYNA> 534300 1068.60000 -3766.13047 2002.37620 -5768.50667 293.47358 DYNA PROP> 21.20770 -3748.07440 2061.21702 18.05607 2170.52185 DYNA INTERN> 673.50991 963.68530 0.00000 383.00940 295.67294 DYNA EXTERN> -1804.55418 -3750.10000 0.00000 -2529.73004 0.00000 DYNA PRESS> 0.00000 -1447.01457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534300 UPDECI: Nonbond update at step 534320 UPDECI: Nonbond update at step 534340 UPDECI: Nonbond update at step 534360 UPDECI: Nonbond update at step 534380 DYNA> 534400 1068.80000 -3767.90100 2049.81470 -5817.71570 300.42629 DYNA PROP> 21.28330 -3747.79124 2106.93764 20.10975 3284.99487 DYNA INTERN> 688.48152 908.23843 0.00000 363.13745 328.29565 DYNA EXTERN> -1867.06243 -3705.15469 0.00000 -2533.65162 0.00000 DYNA PRESS> 0.00000 -2189.99658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 534400 1068.80000 -3767.90100 2049.81470 -5817.71570 300.42629 DYNA PROP> 21.28330 -3746.31838 2106.93764 21.58262 3284.99487 DYNA INTERN> 688.48152 908.23843 0.00000 363.13745 328.29565 DYNA EXTERN> -1867.06243 -3705.15469 0.00000 -2533.65162 0.00000 DYNA PRESS> 0.00000 -2189.99658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534400 UPDECI: Nonbond update at step 534420 UPDECI: Nonbond update at step 534440 UPDECI: Nonbond update at step 534460 UPDECI: Nonbond update at step 534480 DYNA> 534500 1069.00000 -3767.77112 2032.05055 -5799.82167 297.82273 DYNA PROP> 21.16336 -3747.85862 2089.19002 19.91250 2217.41307 DYNA INTERN> 666.71847 938.66814 0.00000 358.47275 319.01788 DYNA EXTERN> -1844.34623 -3703.67272 0.00000 -2534.67996 0.00000 DYNA PRESS> 0.00000 -1478.27538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534500 UPDECI: Nonbond update at step 534520 UPDECI: Nonbond update at step 534540 UPDECI: Nonbond update at step 534560 UPDECI: Nonbond update at step 534580 DYNA> 534600 1069.20000 -3766.68379 2051.76862 -5818.45242 300.71267 DYNA PROP> 21.16965 -3747.81663 2109.74131 18.86716 2418.99573 DYNA INTERN> 650.13997 969.54724 0.00000 365.41517 317.60855 DYNA EXTERN> -1846.02065 -3727.17824 0.00000 -2547.96447 0.00000 DYNA PRESS> 0.00000 -1612.66382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 534600 1069.20000 -3766.68379 2051.76862 -5818.45242 300.71267 DYNA PROP> 21.16965 -3747.29365 2109.74131 19.39014 2418.99573 DYNA INTERN> 650.13997 969.54724 0.00000 365.41517 317.60855 DYNA EXTERN> -1846.02065 -3727.17824 0.00000 -2547.96447 0.00000 DYNA PRESS> 0.00000 -1612.66382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534600 UPDECI: Nonbond update at step 534620 UPDECI: Nonbond update at step 534640 UPDECI: Nonbond update at step 534660 UPDECI: Nonbond update at step 534680 DYNA> 534700 1069.40000 -3767.32441 2064.07594 -5831.40035 302.51646 DYNA PROP> 21.13370 -3747.72890 2121.22499 19.59551 1842.85902 DYNA INTERN> 661.98138 901.43886 0.00000 404.22495 319.64624 DYNA EXTERN> -1840.16296 -3740.47318 0.00000 -2538.05563 0.00000 DYNA PRESS> 0.00000 -1228.57268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534700 UPDECI: Nonbond update at step 534720 UPDECI: Nonbond update at step 534740 UPDECI: Nonbond update at step 534760 UPDECI: Nonbond update at step 534780 DYNA> 534800 1069.60000 -3766.18387 1999.65972 -5765.84359 293.07545 DYNA PROP> 21.27060 -3747.11256 2057.36877 19.07131 2524.83518 DYNA INTERN> 679.33825 941.09604 0.00000 399.68362 318.08873 DYNA EXTERN> -1832.67698 -3738.30314 0.00000 -2533.07012 0.00000 DYNA PRESS> 0.00000 -1683.22345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 534800 1069.60000 -3766.18387 1999.65972 -5765.84359 293.07545 DYNA PROP> 21.27060 -3750.17599 2057.36877 16.00789 2524.83518 DYNA INTERN> 679.33825 941.09604 0.00000 399.68362 318.08873 DYNA EXTERN> -1832.67698 -3738.30314 0.00000 -2533.07012 0.00000 DYNA PRESS> 0.00000 -1683.22345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534800 UPDECI: Nonbond update at step 534820 UPDECI: Nonbond update at step 534840 UPDECI: Nonbond update at step 534860 UPDECI: Nonbond update at step 534880 DYNA> 534900 1069.80000 -3764.04073 2021.56823 -5785.60896 296.28642 DYNA PROP> 21.66388 -3746.84824 2081.13481 17.19249 1960.57513 DYNA INTERN> 681.95838 955.86330 0.00000 390.14331 307.93438 DYNA EXTERN> -1906.72767 -3677.10511 0.00000 -2537.67554 0.00000 DYNA PRESS> 0.00000 -1307.05008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 534900 UPDECI: Nonbond update at step 534920 UPDECI: Nonbond update at step 534940 UPDECI: Nonbond update at step 534960 UPDECI: Nonbond update at step 534980 DYNA> 535000 1070.00000 -3765.25302 2052.57650 -5817.82952 300.83107 DYNA PROP> 21.23061 -3746.18020 2110.54106 19.07282 1423.15575 DYNA INTERN> 648.95728 961.53003 0.00000 366.21534 320.90332 DYNA EXTERN> -1867.30944 -3731.34415 0.00000 -2516.78191 0.00000 DYNA PRESS> 0.00000 -948.77050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1070.00000 -3766.87748 2053.75689 -5820.63437 301.00407 AVER PROP> 21.14990 -3747.63881 2111.46799 19.23867 2177.19888 AVER INTERN> 667.40076 938.81264 0.00000 378.13312 312.46119 AVER EXTERN> -1857.63276 -3724.36696 0.00000 -2535.44235 0.00000 AVER PRESS> 0.00000 -1451.46592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1070.00000 1.22796 24.73839 25.37576 3.62572 FLUC PROP> 0.20667 0.63234 24.11031 1.14654 735.51430 FLUC INTERN> 18.03983 20.68352 0.00000 14.74088 11.98607 FLUC EXTERN> 23.41061 20.04727 0.00000 5.85522 0.00000 FLUC PRESS> 0.00000 490.34287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.94675315E-03 1.94675315E-03 E AT STEP 0 : -3748.6132 -3748.6132 CORR. COEFFICIENT : 0.88873348 0.88873348 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 535000 1070.00000 -3765.25302 2052.57650 -5817.82952 300.83107 DYNA PROP> 21.23061 -3746.70328 2110.54106 18.54974 1423.15575 DYNA INTERN> 648.95728 961.53003 0.00000 366.21534 320.90332 DYNA EXTERN> -1867.30944 -3731.34415 0.00000 -2516.78191 0.00000 DYNA PRESS> 0.00000 -948.77050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535000 UPDECI: Nonbond update at step 535020 UPDECI: Nonbond update at step 535040 UPDECI: Nonbond update at step 535060 UPDECI: Nonbond update at step 535080 DYNA> 535100 1070.20000 -3765.95907 2077.77042 -5843.72949 304.52356 DYNA PROP> 20.96445 -3745.59981 2134.75961 20.35926 748.23270 DYNA INTERN> 641.51202 915.77461 0.00000 375.01536 300.71830 DYNA EXTERN> -1845.11992 -3722.42489 0.00000 -2509.20498 0.00000 DYNA PRESS> 0.00000 -498.82180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535100 UPDECI: Nonbond update at step 535120 UPDECI: Nonbond update at step 535140 UPDECI: Nonbond update at step 535160 UPDECI: Nonbond update at step 535180 DYNA> 535200 1070.40000 -3761.42650 1971.77410 -5733.20060 288.98846 DYNA PROP> 21.63950 -3745.16038 2032.32066 16.26612 3561.30814 DYNA INTERN> 699.92140 1011.20625 0.00000 408.99156 328.32822 DYNA EXTERN> -1933.92266 -3728.13236 0.00000 -2519.59301 0.00000 DYNA PRESS> 0.00000 -2374.20542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 535200 1070.40000 -3761.42650 1971.77410 -5733.20060 288.98846 DYNA PROP> 21.63950 -3738.34691 2032.32066 23.07959 3561.30814 DYNA INTERN> 699.92140 1011.20625 0.00000 408.99156 328.32822 DYNA EXTERN> -1933.92266 -3728.13236 0.00000 -2519.59301 0.00000 DYNA PRESS> 0.00000 -2374.20542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535200 UPDECI: Nonbond update at step 535220 UPDECI: Nonbond update at step 535240 UPDECI: Nonbond update at step 535260 UPDECI: Nonbond update at step 535280 DYNA> 535300 1070.60000 -3763.39003 2058.86927 -5822.25930 301.75336 DYNA PROP> 21.27034 -3744.77241 2117.02327 18.61763 2350.95660 DYNA INTERN> 665.54204 969.53372 0.00000 340.58921 316.96043 DYNA EXTERN> -1879.00333 -3724.05956 0.00000 -2511.82182 0.00000 DYNA PRESS> 0.00000 -1567.30440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535300 UPDECI: Nonbond update at step 535320 UPDECI: Nonbond update at step 535340 UPDECI: Nonbond update at step 535360 UPDECI: Nonbond update at step 535380 DYNA> 535400 1070.80000 -3762.62597 2011.65490 -5774.28086 294.83349 DYNA PROP> 21.57847 -3745.38138 2071.53054 17.24458 2585.52351 DYNA INTERN> 691.54946 939.16799 0.00000 363.84355 321.18939 DYNA EXTERN> -1877.18546 -3676.17306 0.00000 -2536.67274 0.00000 DYNA PRESS> 0.00000 -1723.68234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 535400 1070.80000 -3762.62597 2011.65490 -5774.28086 294.83349 DYNA PROP> 21.57847 -3739.40556 2071.53054 23.22041 2585.52351 DYNA INTERN> 691.54946 939.16799 0.00000 363.84355 321.18939 DYNA EXTERN> -1877.18546 -3676.17306 0.00000 -2536.67274 0.00000 DYNA PRESS> 0.00000 -1723.68234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535400 UPDECI: Nonbond update at step 535420 UPDECI: Nonbond update at step 535440 UPDECI: Nonbond update at step 535460 UPDECI: Nonbond update at step 535480 DYNA> 535500 1071.00000 -3766.88565 2044.30020 -5811.18584 299.61807 DYNA PROP> 21.06307 -3745.78938 2100.60555 21.09627 1096.06622 DYNA INTERN> 693.72743 877.46948 0.00000 373.54045 316.08048 DYNA EXTERN> -1827.54207 -3706.28835 0.00000 -2538.17326 0.00000 DYNA PRESS> 0.00000 -730.71081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535500 UPDECI: Nonbond update at step 535520 UPDECI: Nonbond update at step 535540 UPDECI: Nonbond update at step 535560 UPDECI: Nonbond update at step 535580 DYNA> 535600 1071.20000 -3765.30121 2023.50017 -5788.80137 296.56957 DYNA PROP> 21.12630 -3746.10627 2081.94053 19.19493 2433.59416 DYNA INTERN> 666.31361 916.25173 0.00000 380.02139 316.29998 DYNA EXTERN> -1835.96938 -3681.68349 0.00000 -2550.03522 0.00000 DYNA PRESS> 0.00000 -1622.39611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 535600 1071.20000 -3765.30121 2023.50017 -5788.80137 296.56957 DYNA PROP> 21.12630 -3748.24755 2081.94053 17.05366 2433.59416 DYNA INTERN> 666.31361 916.25173 0.00000 380.02139 316.29998 DYNA EXTERN> -1835.96938 -3681.68349 0.00000 -2550.03522 0.00000 DYNA PRESS> 0.00000 -1622.39611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535600 UPDECI: Nonbond update at step 535620 UPDECI: Nonbond update at step 535640 UPDECI: Nonbond update at step 535660 UPDECI: Nonbond update at step 535680 DYNA> 535700 1071.40000 -3766.77356 2097.07123 -5863.84479 307.35234 DYNA PROP> 20.97637 -3745.77176 2154.31490 21.00180 3317.93045 DYNA INTERN> 637.00704 949.66194 0.00000 357.64821 312.75229 DYNA EXTERN> -1859.79023 -3710.18880 0.00000 -2550.93525 0.00000 DYNA PRESS> 0.00000 -2211.95363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535700 UPDECI: Nonbond update at step 535720 UPDECI: Nonbond update at step 535740 UPDECI: Nonbond update at step 535760 UPDECI: Nonbond update at step 535780 DYNA> 535800 1071.60000 -3764.16010 2005.67506 -5769.83516 293.95707 DYNA PROP> 21.51409 -3746.50807 2066.10430 17.65204 1575.99159 DYNA INTERN> 686.61530 935.84063 0.00000 414.03407 280.52394 DYNA EXTERN> -1829.78474 -3720.67720 0.00000 -2536.38716 0.00000 DYNA PRESS> 0.00000 -1050.66106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 535800 1071.60000 -3764.16010 2005.67506 -5769.83516 293.95707 DYNA PROP> 21.51409 -3746.67445 2066.10430 17.48566 1575.99159 DYNA INTERN> 686.61530 935.84063 0.00000 414.03407 280.52394 DYNA EXTERN> -1829.78474 -3720.67720 0.00000 -2536.38716 0.00000 DYNA PRESS> 0.00000 -1050.66106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535800 UPDECI: Nonbond update at step 535820 UPDECI: Nonbond update at step 535840 UPDECI: Nonbond update at step 535860 UPDECI: Nonbond update at step 535880 DYNA> 535900 1071.80000 -3767.38777 2060.22396 -5827.61173 301.95190 DYNA PROP> 21.08681 -3746.99743 2117.85440 20.39035 1564.89545 DYNA INTERN> 664.20801 930.12654 0.00000 399.25316 295.95957 DYNA EXTERN> -1847.55662 -3721.61531 0.00000 -2547.98708 0.00000 DYNA PRESS> 0.00000 -1043.26363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 535900 UPDECI: Nonbond update at step 535920 UPDECI: Nonbond update at step 535940 UPDECI: Nonbond update at step 535960 UPDECI: Nonbond update at step 535980 DYNA> 536000 1072.00000 -3766.05926 2051.79283 -5817.85209 300.71621 DYNA PROP> 21.34869 -3747.32189 2110.70894 18.73737 2287.50452 DYNA INTERN> 678.02531 911.21156 0.00000 408.85756 294.08430 DYNA EXTERN> -1839.08457 -3713.40841 0.00000 -2557.53785 0.00000 DYNA PRESS> 0.00000 -1525.00301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1072.00000 -3765.22297 2044.47326 -5809.69623 299.64344 AVER PROP> 21.19980 -3745.83977 2102.62874 19.38320 2059.31572 AVER INTERN> 666.54862 942.16243 0.00000 381.65622 308.11862 AVER EXTERN> -1861.40305 -3712.84060 0.00000 -2533.93848 0.00000 AVER PRESS> 0.00000 -1372.87715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1072.00000 1.37848 26.06266 26.62600 3.81981 FLUC PROP> 0.22998 0.74388 25.33882 1.24009 734.70604 FLUC INTERN> 17.77114 21.08390 0.00000 15.68160 11.90798 FLUC EXTERN> 23.75824 20.42785 0.00000 17.12064 0.00000 FLUC PRESS> 0.00000 489.80402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.57136949E-03 -1.57136949E-03 E AT STEP 0 : -3745.0533 -3745.0533 CORR. COEFFICIENT : -0.60979528 -0.60979528 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 536000 1072.00000 -3766.05926 2051.79283 -5817.85209 300.71621 DYNA PROP> 21.34869 -3752.93048 2110.70894 13.12879 2287.50452 DYNA INTERN> 678.02531 911.21156 0.00000 408.85756 294.08430 DYNA EXTERN> -1839.08457 -3713.40841 0.00000 -2557.53785 0.00000 DYNA PRESS> 0.00000 -1525.00301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536000 UPDECI: Nonbond update at step 536020 UPDECI: Nonbond update at step 536040 UPDECI: Nonbond update at step 536060 UPDECI: Nonbond update at step 536080 DYNA> 536100 1072.20000 -3768.91260 2091.19237 -5860.10498 306.49072 DYNA PROP> 20.81844 -3746.77823 2146.68564 22.13437 1805.31201 DYNA INTERN> 642.86719 908.36324 0.00000 392.79422 296.70017 DYNA EXTERN> -1858.86013 -3694.43271 0.00000 -2547.53694 0.00000 DYNA PRESS> 0.00000 -1203.54134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536100 UPDECI: Nonbond update at step 536120 UPDECI: Nonbond update at step 536140 UPDECI: Nonbond update at step 536160 UPDECI: Nonbond update at step 536180 DYNA> 536200 1072.40000 -3766.24182 2059.37957 -5825.62139 301.82815 DYNA PROP> 20.96049 -3746.23922 2116.31510 20.00260 1168.78098 DYNA INTERN> 655.23268 950.71837 0.00000 391.03355 289.63613 DYNA EXTERN> -1866.69526 -3697.41848 0.00000 -2548.12839 0.00000 DYNA PRESS> 0.00000 -779.18732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 536200 1072.40000 -3766.24182 2059.37957 -5825.62139 301.82815 DYNA PROP> 20.96049 -3752.40737 2116.31510 13.83446 1168.78098 DYNA INTERN> 655.23268 950.71837 0.00000 391.03355 289.63613 DYNA EXTERN> -1866.69526 -3697.41848 0.00000 -2548.12839 0.00000 DYNA PRESS> 0.00000 -779.18732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536200 UPDECI: Nonbond update at step 536220 UPDECI: Nonbond update at step 536240 UPDECI: Nonbond update at step 536260 UPDECI: Nonbond update at step 536280 DYNA> 536300 1072.60000 -3766.30359 2068.37478 -5834.67837 303.14651 DYNA PROP> 21.21678 -3746.36007 2125.88439 19.94353 2737.14614 DYNA INTERN> 686.74073 921.07874 0.00000 357.61013 313.74789 DYNA EXTERN> -1847.95677 -3720.91183 0.00000 -2544.98726 0.00000 DYNA PRESS> 0.00000 -1824.76409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536300 UPDECI: Nonbond update at step 536320 UPDECI: Nonbond update at step 536340 UPDECI: Nonbond update at step 536360 UPDECI: Nonbond update at step 536380 DYNA> 536400 1072.80000 -3766.26189 2080.68464 -5846.94653 304.95067 DYNA PROP> 21.10780 -3746.11920 2138.19446 20.14269 3090.85260 DYNA INTERN> 660.71388 925.61098 0.00000 370.45505 305.89969 DYNA EXTERN> -1861.49522 -3697.37015 0.00000 -2550.76076 0.00000 DYNA PRESS> 0.00000 -2060.56840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 536400 1072.80000 -3766.26189 2080.68464 -5846.94653 304.95067 DYNA PROP> 21.10780 -3754.72322 2138.19446 11.53867 3090.85260 DYNA INTERN> 660.71388 925.61098 0.00000 370.45505 305.89969 DYNA EXTERN> -1861.49522 -3697.37015 0.00000 -2550.76076 0.00000 DYNA PRESS> 0.00000 -2060.56840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536400 UPDECI: Nonbond update at step 536420 UPDECI: Nonbond update at step 536440 UPDECI: Nonbond update at step 536460 UPDECI: Nonbond update at step 536480 DYNA> 536500 1073.00000 -3764.46597 2041.77203 -5806.23800 299.24754 DYNA PROP> 21.29144 -3746.14381 2100.61593 18.32216 1274.97155 DYNA INTERN> 671.73293 931.66841 0.00000 401.05567 316.28839 DYNA EXTERN> -1851.92818 -3740.01441 0.00000 -2535.04081 0.00000 DYNA PRESS> 0.00000 -849.98103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536500 UPDECI: Nonbond update at step 536520 UPDECI: Nonbond update at step 536540 UPDECI: Nonbond update at step 536560 UPDECI: Nonbond update at step 536580 DYNA> 536600 1073.20000 -3764.02768 2020.37973 -5784.40741 296.11223 DYNA PROP> 21.30647 -3744.88633 2078.62512 19.14135 3688.74062 DYNA INTERN> 701.09462 899.35844 0.00000 410.05290 320.24186 DYNA EXTERN> -1876.66090 -3707.11633 0.00000 -2531.37799 0.00000 DYNA PRESS> 0.00000 -2459.16041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 536600 1073.20000 -3764.02768 2020.37973 -5784.40741 296.11223 DYNA PROP> 21.30647 -3740.38158 2078.62512 23.64609 3688.74062 DYNA INTERN> 701.09462 899.35844 0.00000 410.05290 320.24186 DYNA EXTERN> -1876.66090 -3707.11633 0.00000 -2531.37799 0.00000 DYNA PRESS> 0.00000 -2459.16041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536600 UPDECI: Nonbond update at step 536620 UPDECI: Nonbond update at step 536640 UPDECI: Nonbond update at step 536660 UPDECI: Nonbond update at step 536680 DYNA> 536700 1073.40000 -3764.19251 2055.20811 -5819.40061 301.21677 DYNA PROP> 21.05226 -3744.68958 2112.63320 19.50293 1604.11712 DYNA INTERN> 663.25670 912.52491 0.00000 394.73309 296.89939 DYNA EXTERN> -1862.49768 -3697.92432 0.00000 -2526.39270 0.00000 DYNA PRESS> 0.00000 -1069.41141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536700 UPDECI: Nonbond update at step 536720 UPDECI: Nonbond update at step 536740 UPDECI: Nonbond update at step 536760 UPDECI: Nonbond update at step 536780 DYNA> 536800 1073.60000 -3763.26924 2006.01214 -5769.28138 294.00647 DYNA PROP> 21.48753 -3745.14132 2065.82250 18.12793 3185.47792 DYNA INTERN> 686.29041 986.60754 0.00000 353.74880 295.25751 DYNA EXTERN> -1860.76178 -3697.20196 0.00000 -2533.22190 0.00000 DYNA PRESS> 0.00000 -2123.65194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 536800 1073.60000 -3763.26924 2006.01214 -5769.28138 294.00647 DYNA PROP> 21.48753 -3748.14079 2065.82250 15.12846 3185.47792 DYNA INTERN> 686.29041 986.60754 0.00000 353.74880 295.25751 DYNA EXTERN> -1860.76178 -3697.20196 0.00000 -2533.22190 0.00000 DYNA PRESS> 0.00000 -2123.65194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536800 UPDECI: Nonbond update at step 536820 UPDECI: Nonbond update at step 536840 UPDECI: Nonbond update at step 536860 UPDECI: Nonbond update at step 536880 DYNA> 536900 1073.80000 -3764.14276 2023.70491 -5787.84767 296.59957 DYNA PROP> 21.39930 -3745.87863 2082.95248 18.26413 2192.79052 DYNA INTERN> 661.31648 934.63002 0.00000 381.42502 324.86584 DYNA EXTERN> -1848.13446 -3704.30053 0.00000 -2537.65005 0.00000 DYNA PRESS> 0.00000 -1461.86035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 536900 UPDECI: Nonbond update at step 536920 UPDECI: Nonbond update at step 536940 UPDECI: Nonbond update at step 536960 UPDECI: Nonbond update at step 536980 DYNA> 537000 1074.00000 -3765.68050 2042.35937 -5808.03987 299.33362 DYNA PROP> 21.30091 -3746.14084 2100.94102 19.53966 1477.70432 DYNA INTERN> 649.08051 933.86482 0.00000 389.27805 313.88734 DYNA EXTERN> -1826.67183 -3715.49101 0.00000 -2551.98775 0.00000 DYNA PRESS> 0.00000 -985.13621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1074.00000 -3765.22927 2048.32371 -5813.55297 300.20777 AVER PROP> 21.16200 -3745.90016 2106.30694 19.32911 2078.36877 AVER INTERN> 665.11230 938.55890 0.00000 379.62533 305.08698 AVER EXTERN> -1853.09498 -3707.91301 0.00000 -2540.92849 0.00000 AVER PRESS> 0.00000 -1385.57918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1074.00000 1.26864 24.47634 25.15101 3.58732 FLUC PROP> 0.21381 0.72899 23.89148 1.12594 771.03626 FLUC INTERN> 16.95905 20.11213 0.00000 15.62268 11.52213 FLUC EXTERN> 16.51800 17.69542 0.00000 10.32854 0.00000 FLUC PRESS> 0.00000 514.02417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.76727954E-03 1.76727954E-03 E AT STEP 0 : -3746.7847 -3746.7847 CORR. COEFFICIENT : 0.69983341 0.69983341 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 537000 1074.00000 -3765.68050 2042.35937 -5808.03987 299.33362 DYNA PROP> 21.30091 -3748.52670 2100.94102 17.15380 1477.70432 DYNA INTERN> 649.08051 933.86482 0.00000 389.27805 313.88734 DYNA EXTERN> -1826.67183 -3715.49101 0.00000 -2551.98775 0.00000 DYNA PRESS> 0.00000 -985.13621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537000 UPDECI: Nonbond update at step 537020 UPDECI: Nonbond update at step 537040 UPDECI: Nonbond update at step 537060 UPDECI: Nonbond update at step 537080 DYNA> 537100 1074.20000 -3766.84374 2114.60340 -5881.44713 309.92190 DYNA PROP> 20.85063 -3745.09189 2171.18165 21.75184 1207.78385 DYNA INTERN> 653.37387 929.97893 0.00000 363.51277 308.88009 DYNA EXTERN> -1876.75684 -3711.75637 0.00000 -2548.67958 0.00000 DYNA PRESS> 0.00000 -805.18923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537100 UPDECI: Nonbond update at step 537120 UPDECI: Nonbond update at step 537140 UPDECI: Nonbond update at step 537160 UPDECI: Nonbond update at step 537180 DYNA> 537200 1074.40000 -3763.44594 2037.25308 -5800.69902 298.58523 DYNA PROP> 21.43007 -3744.70726 2096.74993 18.73868 2514.70260 DYNA INTERN> 667.87852 956.08545 0.00000 363.32055 307.51941 DYNA EXTERN> -1855.46941 -3701.22666 0.00000 -2538.80689 0.00000 DYNA PRESS> 0.00000 -1676.46840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 537200 1074.40000 -3763.44594 2037.25308 -5800.69902 298.58523 DYNA PROP> 21.43007 -3743.94876 2096.74993 19.49718 2514.70260 DYNA INTERN> 667.87852 956.08545 0.00000 363.32055 307.51941 DYNA EXTERN> -1855.46941 -3701.22666 0.00000 -2538.80689 0.00000 DYNA PRESS> 0.00000 -1676.46840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537200 UPDECI: Nonbond update at step 537220 UPDECI: Nonbond update at step 537240 UPDECI: Nonbond update at step 537260 UPDECI: Nonbond update at step 537280 DYNA> 537300 1074.60000 -3763.97460 2004.99026 -5768.96486 293.85670 DYNA PROP> 21.29757 -3744.48309 2063.18637 19.49151 2282.14097 DYNA INTERN> 662.98942 989.39516 0.00000 375.87864 292.37484 DYNA EXTERN> -1866.43956 -3670.78907 0.00000 -2552.37429 0.00000 DYNA PRESS> 0.00000 -1521.42731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537300 UPDECI: Nonbond update at step 537320 UPDECI: Nonbond update at step 537340 UPDECI: Nonbond update at step 537360 UPDECI: Nonbond update at step 537380 DYNA> 537400 1074.80000 -3762.72665 2057.27527 -5820.00192 301.51973 DYNA PROP> 21.57157 -3745.42671 2117.36092 17.29994 1862.52527 DYNA INTERN> 684.10162 943.10001 0.00000 388.20251 303.51950 DYNA EXTERN> -1864.19908 -3717.89446 0.00000 -2556.83201 0.00000 DYNA PRESS> 0.00000 -1241.68351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 537400 1074.80000 -3762.72665 2057.27527 -5820.00192 301.51973 DYNA PROP> 21.57157 -3738.89190 2117.36092 23.83474 1862.52527 DYNA INTERN> 684.10162 943.10001 0.00000 388.20251 303.51950 DYNA EXTERN> -1864.19908 -3717.89446 0.00000 -2556.83201 0.00000 DYNA PRESS> 0.00000 -1241.68351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537400 UPDECI: Nonbond update at step 537420 UPDECI: Nonbond update at step 537440 UPDECI: Nonbond update at step 537460 UPDECI: Nonbond update at step 537480 DYNA> 537500 1075.00000 -3762.30767 2056.23260 -5818.54027 301.36692 DYNA PROP> 21.64842 -3744.62696 2116.25723 17.68071 2516.50322 DYNA INTERN> 694.43133 954.28682 0.00000 365.19492 284.15055 DYNA EXTERN> -1874.93639 -3689.46351 0.00000 -2552.20401 0.00000 DYNA PRESS> 0.00000 -1677.66881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537500 UPDECI: Nonbond update at step 537520 UPDECI: Nonbond update at step 537540 UPDECI: Nonbond update at step 537560 UPDECI: Nonbond update at step 537580 DYNA> 537600 1075.20000 -3766.25335 2102.43086 -5868.68421 308.13786 DYNA PROP> 20.70078 -3743.79550 2158.19883 22.45784 1916.94917 DYNA INTERN> 609.96203 939.01236 0.00000 393.57387 281.83013 DYNA EXTERN> -1839.67748 -3713.79607 0.00000 -2539.58904 0.00000 DYNA PRESS> 0.00000 -1277.96612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 537600 1075.20000 -3766.25335 2102.43086 -5868.68421 308.13786 DYNA PROP> 20.70078 -3745.19690 2158.19883 21.05645 1916.94917 DYNA INTERN> 609.96203 939.01236 0.00000 393.57387 281.83013 DYNA EXTERN> -1839.67748 -3713.79607 0.00000 -2539.58904 0.00000 DYNA PRESS> 0.00000 -1277.96612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537600 UPDECI: Nonbond update at step 537620 UPDECI: Nonbond update at step 537640 UPDECI: Nonbond update at step 537660 UPDECI: Nonbond update at step 537680 DYNA> 537700 1075.40000 -3763.45391 2029.25097 -5792.70488 297.41242 DYNA PROP> 21.50017 -3744.80887 2088.86815 18.64503 1951.76257 DYNA INTERN> 678.79485 920.39028 0.00000 385.73691 300.10294 DYNA EXTERN> -1821.55812 -3704.30467 0.00000 -2551.86706 0.00000 DYNA PRESS> 0.00000 -1301.17505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537700 UPDECI: Nonbond update at step 537720 UPDECI: Nonbond update at step 537740 UPDECI: Nonbond update at step 537760 UPDECI: Nonbond update at step 537780 DYNA> 537800 1075.60000 -3763.99403 2034.14945 -5798.14349 298.13035 DYNA PROP> 21.33608 -3745.11485 2093.17475 18.87918 1505.31993 DYNA INTERN> 682.07403 922.63183 0.00000 386.30714 330.26653 DYNA EXTERN> -1841.62471 -3725.38525 0.00000 -2552.41305 0.00000 DYNA PRESS> 0.00000 -1003.54662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 537800 1075.60000 -3763.99403 2034.14945 -5798.14349 298.13035 DYNA PROP> 21.33608 -3744.85188 2093.17475 19.14216 1505.31993 DYNA INTERN> 682.07403 922.63183 0.00000 386.30714 330.26653 DYNA EXTERN> -1841.62471 -3725.38525 0.00000 -2552.41305 0.00000 DYNA PRESS> 0.00000 -1003.54662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537800 UPDECI: Nonbond update at step 537820 UPDECI: Nonbond update at step 537840 UPDECI: Nonbond update at step 537860 UPDECI: Nonbond update at step 537880 DYNA> 537900 1075.80000 -3765.70097 2027.17950 -5792.88047 297.10882 DYNA PROP> 21.09153 -3744.90038 2084.38363 20.80058 2534.13286 DYNA INTERN> 654.29511 943.49830 0.00000 372.80227 306.68194 DYNA EXTERN> -1826.35716 -3690.34554 0.00000 -2553.45538 0.00000 DYNA PRESS> 0.00000 -1689.42191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 537900 UPDECI: Nonbond update at step 537920 UPDECI: Nonbond update at step 537940 UPDECI: Nonbond update at step 537960 UPDECI: Nonbond update at step 537980 DYNA> 538000 1076.00000 -3766.60436 2090.41360 -5857.01796 306.37658 DYNA PROP> 21.16175 -3745.08520 2147.21234 21.51916 2786.79547 DYNA INTERN> 666.13197 922.52733 0.00000 357.65776 302.34283 DYNA EXTERN> -1832.27785 -3727.36816 0.00000 -2546.03183 0.00000 DYNA PRESS> 0.00000 -1857.86365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1076.00000 -3764.37850 2046.04705 -5810.42555 299.87410 AVER PROP> 21.26281 -3744.87529 2104.54850 19.50321 2116.51531 AVER INTERN> 666.71845 936.94320 0.00000 378.33475 301.60061 AVER EXTERN> -1848.34193 -3696.10004 0.00000 -2549.58058 0.00000 AVER PRESS> 0.00000 -1411.01021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1076.00000 1.27719 24.72795 25.51008 3.62419 FLUC PROP> 0.23834 0.46534 23.98885 1.29221 731.02569 FLUC INTERN> 17.34669 20.89203 0.00000 10.35009 12.01238 FLUC EXTERN> 18.07906 18.90191 0.00000 5.43859 0.00000 FLUC PRESS> 0.00000 487.35046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.65755012E-05 -3.65755012E-05 E AT STEP 0 : -3744.8570 -3744.8570 CORR. COEFFICIENT : -2.26895679E-02 -2.26895679E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 538000 1076.00000 -3766.60436 2090.41360 -5857.01796 306.37658 DYNA PROP> 21.16175 -3744.57186 2147.21234 22.03250 2786.79547 DYNA INTERN> 666.13197 922.52733 0.00000 357.65776 302.34283 DYNA EXTERN> -1832.27785 -3727.36816 0.00000 -2546.03183 0.00000 DYNA PRESS> 0.00000 -1857.86365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538000 UPDECI: Nonbond update at step 538020 UPDECI: Nonbond update at step 538040 UPDECI: Nonbond update at step 538060 UPDECI: Nonbond update at step 538080 DYNA> 538100 1076.20000 -3764.42518 2028.84508 -5793.27026 297.35293 DYNA PROP> 21.50249 -3745.12547 2088.08499 19.29971 2170.88781 DYNA INTERN> 690.29218 940.31264 0.00000 388.84479 304.48171 DYNA EXTERN> -1869.70279 -3709.60667 0.00000 -2537.89213 0.00000 DYNA PRESS> 0.00000 -1447.25854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538100 UPDECI: Nonbond update at step 538120 UPDECI: Nonbond update at step 538140 UPDECI: Nonbond update at step 538160 UPDECI: Nonbond update at step 538180 DYNA> 538200 1076.40000 -3764.20333 2077.09235 -5841.29568 304.42418 DYNA PROP> 21.56699 -3744.96046 2136.65408 19.24287 2184.86324 DYNA INTERN> 702.38775 940.10959 0.00000 364.20830 282.79800 DYNA EXTERN> -1889.99791 -3706.66214 0.00000 -2534.13925 0.00000 DYNA PRESS> 0.00000 -1456.57549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 538200 1076.40000 -3764.20333 2077.09235 -5841.29568 304.42418 DYNA PROP> 21.56699 -3744.63386 2136.65408 19.56947 2184.86324 DYNA INTERN> 702.38775 940.10959 0.00000 364.20830 282.79800 DYNA EXTERN> -1889.99791 -3706.66214 0.00000 -2534.13925 0.00000 DYNA PRESS> 0.00000 -1456.57549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538200 UPDECI: Nonbond update at step 538220 UPDECI: Nonbond update at step 538240 UPDECI: Nonbond update at step 538260 UPDECI: Nonbond update at step 538280 DYNA> 538300 1076.60000 -3764.54599 2033.52404 -5798.07003 298.03869 DYNA PROP> 21.43470 -3744.67004 2092.58518 19.87595 2957.64078 DYNA INTERN> 672.65210 949.72409 0.00000 374.53026 332.37960 DYNA EXTERN> -1890.54630 -3707.65577 0.00000 -2529.15401 0.00000 DYNA PRESS> 0.00000 -1971.76052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538300 UPDECI: Nonbond update at step 538320 UPDECI: Nonbond update at step 538340 UPDECI: Nonbond update at step 538360 UPDECI: Nonbond update at step 538380 DYNA> 538400 1076.80000 -3763.95443 2109.18251 -5873.13694 309.12740 DYNA PROP> 21.34019 -3743.67914 2167.92497 20.27529 1091.43740 DYNA INTERN> 666.00200 911.83435 0.00000 348.67648 302.87883 DYNA EXTERN> -1849.35190 -3723.41917 0.00000 -2529.75754 0.00000 DYNA PRESS> 0.00000 -727.62493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 538400 1076.80000 -3763.95443 2109.18251 -5873.13694 309.12740 DYNA PROP> 21.34019 -3747.42252 2167.92497 16.53191 1091.43740 DYNA INTERN> 666.00200 911.83435 0.00000 348.67648 302.87883 DYNA EXTERN> -1849.35190 -3723.41917 0.00000 -2529.75754 0.00000 DYNA PRESS> 0.00000 -727.62493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538400 UPDECI: Nonbond update at step 538420 UPDECI: Nonbond update at step 538440 UPDECI: Nonbond update at step 538460 UPDECI: Nonbond update at step 538480 DYNA> 538500 1077.00000 -3762.35621 2041.17233 -5803.52853 299.15964 DYNA PROP> 21.18197 -3742.17633 2099.40701 20.17987 3348.82592 DYNA INTERN> 682.97170 917.77594 0.00000 372.10536 309.11426 DYNA EXTERN> -1880.44993 -3676.90002 0.00000 -2528.14584 0.00000 DYNA PRESS> 0.00000 -2232.55061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538500 UPDECI: Nonbond update at step 538520 UPDECI: Nonbond update at step 538540 UPDECI: Nonbond update at step 538560 UPDECI: Nonbond update at step 538580 DYNA> 538600 1077.20000 -3761.61088 2046.89295 -5808.50383 299.99807 DYNA PROP> 21.43649 -3742.75079 2105.98319 18.86009 2424.42242 DYNA INTERN> 679.16796 946.31924 0.00000 357.30228 311.40501 DYNA EXTERN> -1861.66135 -3710.69514 0.00000 -2530.34183 0.00000 DYNA PRESS> 0.00000 -1616.28161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 538600 1077.20000 -3761.61088 2046.89295 -5808.50383 299.99807 DYNA PROP> 21.43649 -3748.12731 2105.98319 13.48357 2424.42242 DYNA INTERN> 679.16796 946.31924 0.00000 357.30228 311.40501 DYNA EXTERN> -1861.66135 -3710.69514 0.00000 -2530.34183 0.00000 DYNA PRESS> 0.00000 -1616.28161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538600 UPDECI: Nonbond update at step 538620 UPDECI: Nonbond update at step 538640 UPDECI: Nonbond update at step 538660 UPDECI: Nonbond update at step 538680 DYNA> 538700 1077.40000 -3760.32286 2009.53101 -5769.85387 294.52221 DYNA PROP> 21.96210 -3743.74075 2070.78077 16.58211 1820.29897 DYNA INTERN> 730.94679 912.95336 0.00000 379.93142 300.62213 DYNA EXTERN> -1863.24199 -3704.02651 0.00000 -2527.03908 0.00000 DYNA PRESS> 0.00000 -1213.53264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538700 UPDECI: Nonbond update at step 538720 UPDECI: Nonbond update at step 538740 UPDECI: Nonbond update at step 538760 UPDECI: Nonbond update at step 538780 DYNA> 538800 1077.60000 -3762.43143 2029.83128 -5792.26271 297.49747 DYNA PROP> 21.29438 -3743.59665 2089.07919 18.83478 1431.30116 DYNA INTERN> 659.16698 969.23987 0.00000 391.70178 297.25990 DYNA EXTERN> -1832.98268 -3762.16900 0.00000 -2514.47956 0.00000 DYNA PRESS> 0.00000 -954.20077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 538800 1077.60000 -3762.43143 2029.83128 -5792.26271 297.49747 DYNA PROP> 21.29438 -3748.28212 2089.07919 14.14930 1431.30116 DYNA INTERN> 659.16698 969.23987 0.00000 391.70178 297.25990 DYNA EXTERN> -1832.98268 -3762.16900 0.00000 -2514.47956 0.00000 DYNA PRESS> 0.00000 -954.20077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538800 UPDECI: Nonbond update at step 538820 UPDECI: Nonbond update at step 538840 UPDECI: Nonbond update at step 538860 UPDECI: Nonbond update at step 538880 DYNA> 538900 1077.80000 -3762.78996 2033.09772 -5795.88768 297.97621 DYNA PROP> 21.19663 -3743.14717 2091.60797 19.64278 1827.78709 DYNA INTERN> 677.36245 954.13789 0.00000 379.63862 301.00504 DYNA EXTERN> -1855.56689 -3745.16880 0.00000 -2507.29599 0.00000 DYNA PRESS> 0.00000 -1218.52472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 538900 UPDECI: Nonbond update at step 538920 UPDECI: Nonbond update at step 538940 UPDECI: Nonbond update at step 538960 UPDECI: Nonbond update at step 538980 DYNA> 539000 1078.00000 -3762.85092 2056.85346 -5819.70438 301.45791 DYNA PROP> 21.33579 -3743.97798 2115.86356 18.87294 1431.30986 DYNA INTERN> 665.08570 942.28214 0.00000 368.91320 282.14681 DYNA EXTERN> -1841.69044 -3704.77884 0.00000 -2531.66295 0.00000 DYNA PRESS> 0.00000 -954.20657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1078.00000 -3763.34068 2053.28926 -5816.62994 300.93553 AVER PROP> 21.33813 -3743.73164 2112.12402 19.60905 2071.16678 AVER INTERN> 670.25676 942.58277 0.00000 376.99105 304.35918 AVER EXTERN> -1863.02043 -3719.95337 0.00000 -2527.84591 0.00000 AVER PRESS> 0.00000 -1380.77785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1078.00000 1.55077 24.73053 25.63849 3.62457 FLUC PROP> 0.24175 1.00962 23.96880 1.27020 833.71141 FLUC INTERN> 19.33216 19.93536 0.00000 13.64438 11.68727 FLUC EXTERN> 16.41267 21.97553 0.00000 9.24389 0.00000 FLUC PRESS> 0.00000 555.80761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.39850181E-03 2.39850181E-03 E AT STEP 0 : -3744.9321 -3744.9321 CORR. COEFFICIENT : 0.68578998 0.68578998 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 539000 1078.00000 -3762.85092 2056.85346 -5819.70438 301.45791 DYNA PROP> 21.33579 -3741.72716 2115.86356 21.12376 1431.30986 DYNA INTERN> 665.08570 942.28214 0.00000 368.91320 282.14681 DYNA EXTERN> -1841.69044 -3704.77884 0.00000 -2531.66295 0.00000 DYNA PRESS> 0.00000 -954.20657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539000 UPDECI: Nonbond update at step 539020 UPDECI: Nonbond update at step 539040 UPDECI: Nonbond update at step 539060 UPDECI: Nonbond update at step 539080 DYNA> 539100 1078.20000 -3763.41350 2054.73676 -5818.15026 301.14768 DYNA PROP> 21.23477 -3744.15326 2112.96971 19.26024 1762.49001 DYNA INTERN> 662.97683 924.38384 0.00000 369.89981 293.59314 DYNA EXTERN> -1852.53733 -3672.10393 0.00000 -2544.36262 0.00000 DYNA PRESS> 0.00000 -1174.99334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539100 UPDECI: Nonbond update at step 539120 UPDECI: Nonbond update at step 539140 UPDECI: Nonbond update at step 539160 UPDECI: Nonbond update at step 539180 DYNA> 539200 1078.40000 -3763.95403 2045.21235 -5809.16638 299.75176 DYNA PROP> 21.30647 -3743.78221 2103.35840 20.17182 2147.28000 DYNA INTERN> 652.87731 922.39254 0.00000 383.90449 302.93960 DYNA EXTERN> -1821.71065 -3702.11299 0.00000 -2547.45668 0.00000 DYNA PRESS> 0.00000 -1431.52000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 539200 1078.40000 -3763.95403 2045.21235 -5809.16638 299.75176 DYNA PROP> 21.30647 -3745.10369 2103.35840 18.85035 2147.28000 DYNA INTERN> 652.87731 922.39254 0.00000 383.90449 302.93960 DYNA EXTERN> -1821.71065 -3702.11299 0.00000 -2547.45668 0.00000 DYNA PRESS> 0.00000 -1431.52000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539200 UPDECI: Nonbond update at step 539220 UPDECI: Nonbond update at step 539240 UPDECI: Nonbond update at step 539260 UPDECI: Nonbond update at step 539280 DYNA> 539300 1078.60000 -3764.63488 2041.86361 -5806.49849 299.26096 DYNA PROP> 21.05468 -3743.66956 2099.75787 20.96532 2788.20372 DYNA INTERN> 655.06677 927.62420 0.00000 395.93852 328.84309 DYNA EXTERN> -1860.20261 -3715.72499 0.00000 -2538.04346 0.00000 DYNA PRESS> 0.00000 -1858.80248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539300 UPDECI: Nonbond update at step 539320 UPDECI: Nonbond update at step 539340 UPDECI: Nonbond update at step 539360 UPDECI: Nonbond update at step 539380 DYNA> 539400 1078.80000 -3762.94059 2053.94265 -5816.88324 301.03130 DYNA PROP> 21.03565 -3742.99883 2111.52102 19.94176 2289.28404 DYNA INTERN> 638.85515 913.79819 0.00000 398.94790 308.32368 DYNA EXTERN> -1813.94416 -3730.86060 0.00000 -2532.00340 0.00000 DYNA PRESS> 0.00000 -1526.18936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 539400 1078.80000 -3762.94059 2053.94265 -5816.88324 301.03130 DYNA PROP> 21.03565 -3751.37230 2111.52102 11.56829 2289.28404 DYNA INTERN> 638.85515 913.79819 0.00000 398.94790 308.32368 DYNA EXTERN> -1813.94416 -3730.86060 0.00000 -2532.00340 0.00000 DYNA PRESS> 0.00000 -1526.18936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539400 UPDECI: Nonbond update at step 539420 UPDECI: Nonbond update at step 539440 UPDECI: Nonbond update at step 539460 UPDECI: Nonbond update at step 539480 DYNA> 539500 1079.00000 -3760.77651 2026.09152 -5786.86803 296.94936 DYNA PROP> 21.39859 -3742.64473 2085.74837 18.13178 1445.89568 DYNA INTERN> 645.57405 973.79730 0.00000 398.35763 301.55645 DYNA EXTERN> -1837.40796 -3745.19785 0.00000 -2523.54764 0.00000 DYNA PRESS> 0.00000 -963.93046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539500 UPDECI: Nonbond update at step 539520 UPDECI: Nonbond update at step 539540 UPDECI: Nonbond update at step 539560 UPDECI: Nonbond update at step 539580 DYNA> 539600 1079.20000 -3764.58386 2071.95819 -5836.54205 303.67170 DYNA PROP> 20.85258 -3742.54284 2128.50537 22.04101 1329.02644 DYNA INTERN> 656.16226 943.35866 0.00000 376.67085 303.92766 DYNA EXTERN> -1862.52145 -3734.78009 0.00000 -2519.35994 0.00000 DYNA PRESS> 0.00000 -886.01763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 539600 1079.20000 -3764.58386 2071.95819 -5836.54205 303.67170 DYNA PROP> 20.85258 -3744.35537 2128.50537 20.22849 1329.02644 DYNA INTERN> 656.16226 943.35866 0.00000 376.67085 303.92766 DYNA EXTERN> -1862.52145 -3734.78009 0.00000 -2519.35994 0.00000 DYNA PRESS> 0.00000 -886.01763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539600 UPDECI: Nonbond update at step 539620 UPDECI: Nonbond update at step 539640 UPDECI: Nonbond update at step 539660 UPDECI: Nonbond update at step 539680 DYNA> 539700 1079.40000 -3764.43589 2101.06402 -5865.49991 307.93753 DYNA PROP> 21.15557 -3743.67170 2158.82182 20.76419 2552.72947 DYNA INTERN> 649.10284 907.80687 0.00000 384.23604 309.13844 DYNA EXTERN> -1861.14833 -3707.72697 0.00000 -2546.90881 0.00000 DYNA PRESS> 0.00000 -1701.81965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539700 UPDECI: Nonbond update at step 539720 UPDECI: Nonbond update at step 539740 UPDECI: Nonbond update at step 539760 UPDECI: Nonbond update at step 539780 DYNA> 539800 1079.60000 -3764.12638 2083.62753 -5847.75391 305.38199 DYNA PROP> 21.12514 -3743.63701 2141.52659 20.48938 2829.99884 DYNA INTERN> 635.72568 931.33052 0.00000 365.01806 303.69197 DYNA EXTERN> -1823.98247 -3713.48763 0.00000 -2546.05005 0.00000 DYNA PRESS> 0.00000 -1886.66589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 539800 1079.60000 -3764.12638 2083.62753 -5847.75391 305.38199 DYNA PROP> 21.12514 -3743.10168 2141.52659 21.02471 2829.99884 DYNA INTERN> 635.72568 931.33052 0.00000 365.01806 303.69197 DYNA EXTERN> -1823.98247 -3713.48763 0.00000 -2546.05005 0.00000 DYNA PRESS> 0.00000 -1886.66589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539800 UPDECI: Nonbond update at step 539820 UPDECI: Nonbond update at step 539840 UPDECI: Nonbond update at step 539860 UPDECI: Nonbond update at step 539880 DYNA> 539900 1079.80000 -3761.00376 2012.76139 -5773.76516 294.99566 DYNA PROP> 21.58539 -3743.30793 2073.00536 17.69584 1429.01911 DYNA INTERN> 686.08087 948.33016 0.00000 389.48594 309.04627 DYNA EXTERN> -1850.03523 -3719.42753 0.00000 -2537.24563 0.00000 DYNA PRESS> 0.00000 -952.67941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 539900 UPDECI: Nonbond update at step 539920 UPDECI: Nonbond update at step 539940 UPDECI: Nonbond update at step 539960 UPDECI: Nonbond update at step 539980 DYNA> 540000 1080.00000 -3762.63128 2040.69737 -5803.32865 299.09003 DYNA PROP> 21.39352 -3742.59100 2099.48763 20.04028 2765.24986 DYNA INTERN> 685.55667 935.20628 0.00000 393.12591 281.67992 DYNA EXTERN> -1862.74119 -3695.50333 0.00000 -2540.65292 0.00000 DYNA PRESS> 0.00000 -1843.49991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1080.00000 -3762.97433 2047.53077 -5810.50510 300.09156 AVER PROP> 21.30408 -3743.41978 2106.19164 19.55455 2157.11283 AVER INTERN> 667.51213 940.54488 0.00000 381.97114 305.80196 AVER EXTERN> -1853.61392 -3713.29046 0.00000 -2539.43082 0.00000 AVER PRESS> 0.00000 -1438.07522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1080.00000 1.12414 23.07176 23.76127 3.38146 FLUC PROP> 0.20078 0.50430 22.45253 1.10252 823.41611 FLUC INTERN> 17.50308 20.87303 0.00000 14.37980 11.05233 FLUC EXTERN> 20.51416 19.89613 0.00000 9.67680 0.00000 FLUC PRESS> 0.00000 548.94407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.95751432E-04 7.95751432E-04 E AT STEP 0 : -3743.8181 -3743.8181 CORR. COEFFICIENT : 0.45550708 0.45550708 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 540000 1080.00000 -3762.63128 2040.69737 -5803.32865 299.09003 DYNA PROP> 21.39352 -3738.80641 2099.48763 23.82487 2765.24986 DYNA INTERN> 685.55667 935.20628 0.00000 393.12591 281.67992 DYNA EXTERN> -1862.74119 -3695.50333 0.00000 -2540.65292 0.00000 DYNA PRESS> 0.00000 -1843.49991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540000 UPDECI: Nonbond update at step 540020 UPDECI: Nonbond update at step 540040 UPDECI: Nonbond update at step 540060 UPDECI: Nonbond update at step 540080 DYNA> 540100 1080.20000 -3762.00611 2027.12676 -5789.13287 297.10109 DYNA PROP> 21.37673 -3742.34489 2085.93878 19.66122 1065.74229 DYNA INTERN> 676.63221 964.53073 0.00000 380.22070 287.79943 DYNA EXTERN> -1868.89292 -3704.14803 0.00000 -2525.27498 0.00000 DYNA PRESS> 0.00000 -710.49486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540100 UPDECI: Nonbond update at step 540120 UPDECI: Nonbond update at step 540140 UPDECI: Nonbond update at step 540160 UPDECI: Nonbond update at step 540180 DYNA> 540200 1080.40000 -3761.90779 2062.66395 -5824.57174 302.30951 DYNA PROP> 21.29505 -3741.19986 2121.06348 20.70793 2741.23522 DYNA INTERN> 647.96458 937.35944 0.00000 376.94226 306.20195 DYNA EXTERN> -1886.07683 -3691.49160 0.00000 -2515.47153 0.00000 DYNA PRESS> 0.00000 -1827.49015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 540200 1080.40000 -3761.90779 2062.66395 -5824.57174 302.30951 DYNA PROP> 21.29505 -3742.34802 2121.06348 19.55977 2741.23522 DYNA INTERN> 647.96458 937.35944 0.00000 376.94226 306.20195 DYNA EXTERN> -1886.07683 -3691.49160 0.00000 -2515.47153 0.00000 DYNA PRESS> 0.00000 -1827.49015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540200 UPDECI: Nonbond update at step 540220 UPDECI: Nonbond update at step 540240 UPDECI: Nonbond update at step 540260 UPDECI: Nonbond update at step 540280 DYNA> 540300 1080.60000 -3759.74486 2042.80299 -5802.54785 299.39864 DYNA PROP> 21.49709 -3740.93695 2102.04627 18.80791 1286.88956 DYNA INTERN> 658.44063 946.22617 0.00000 387.70921 300.29498 DYNA EXTERN> -1877.23350 -3717.01199 0.00000 -2500.97335 0.00000 DYNA PRESS> 0.00000 -857.92637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540300 UPDECI: Nonbond update at step 540320 UPDECI: Nonbond update at step 540340 UPDECI: Nonbond update at step 540360 UPDECI: Nonbond update at step 540380 DYNA> 540400 1080.80000 -3758.83744 2034.56396 -5793.40140 298.19111 DYNA PROP> 21.38355 -3740.19791 2093.89394 18.63953 1974.68009 DYNA INTERN> 674.35330 944.13202 0.00000 375.52049 321.94685 DYNA EXTERN> -1863.04906 -3737.11311 0.00000 -2509.19189 0.00000 DYNA PRESS> 0.00000 -1316.45339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 540400 1080.80000 -3758.83744 2034.56396 -5793.40140 298.19111 DYNA PROP> 21.38355 -3742.17834 2093.89394 16.65910 1974.68009 DYNA INTERN> 674.35330 944.13202 0.00000 375.52049 321.94685 DYNA EXTERN> -1863.04906 -3737.11311 0.00000 -2509.19189 0.00000 DYNA PRESS> 0.00000 -1316.45339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540400 UPDECI: Nonbond update at step 540420 UPDECI: Nonbond update at step 540440 UPDECI: Nonbond update at step 540460 UPDECI: Nonbond update at step 540480 DYNA> 540500 1081.00000 -3761.14260 2048.60627 -5809.74886 300.24918 DYNA PROP> 21.12807 -3740.56350 2106.07407 20.57910 583.81628 DYNA INTERN> 650.18156 938.98527 0.00000 383.83271 297.34464 DYNA EXTERN> -1865.81225 -3687.58838 0.00000 -2526.69243 0.00000 DYNA PRESS> 0.00000 -389.21085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540500 UPDECI: Nonbond update at step 540520 UPDECI: Nonbond update at step 540540 UPDECI: Nonbond update at step 540560 UPDECI: Nonbond update at step 540580 DYNA> 540600 1081.20000 -3762.80763 2066.05695 -5828.86458 302.80680 DYNA PROP> 21.15258 -3742.25585 2123.79163 20.55178 3096.36931 DYNA INTERN> 664.18771 940.63608 0.00000 383.85119 286.55466 DYNA EXTERN> -1843.14516 -3710.21275 0.00000 -2550.73629 0.00000 DYNA PRESS> 0.00000 -2064.24620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 540600 1081.20000 -3762.80763 2066.05695 -5828.86458 302.80680 DYNA PROP> 21.15258 -3748.59420 2123.79163 14.21343 3096.36931 DYNA INTERN> 664.18771 940.63608 0.00000 383.85119 286.55466 DYNA EXTERN> -1843.14516 -3710.21275 0.00000 -2550.73629 0.00000 DYNA PRESS> 0.00000 -2064.24620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540600 UPDECI: Nonbond update at step 540620 UPDECI: Nonbond update at step 540640 UPDECI: Nonbond update at step 540660 UPDECI: Nonbond update at step 540680 DYNA> 540700 1081.40000 -3759.69705 2000.56993 -5760.26698 293.20885 DYNA PROP> 21.67434 -3742.59562 2061.14548 17.10143 1483.06905 DYNA INTERN> 690.93218 930.76894 0.00000 400.54825 309.59544 DYNA EXTERN> -1840.98547 -3707.08149 0.00000 -2544.04482 0.00000 DYNA PRESS> 0.00000 -988.71270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540700 UPDECI: Nonbond update at step 540720 UPDECI: Nonbond update at step 540740 UPDECI: Nonbond update at step 540760 UPDECI: Nonbond update at step 540780 DYNA> 540800 1081.60000 -3762.61148 2071.47301 -5834.08449 303.60059 DYNA PROP> 21.29617 -3742.27899 2129.63781 20.33249 3268.89589 DYNA INTERN> 681.23262 902.02346 0.00000 365.67634 308.56582 DYNA EXTERN> -1839.44818 -3703.63974 0.00000 -2548.49480 0.00000 DYNA PRESS> 0.00000 -2179.26393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 540800 1081.60000 -3762.61148 2071.47301 -5834.08449 303.60059 DYNA PROP> 21.29617 -3740.04605 2129.63781 22.56543 3268.89589 DYNA INTERN> 681.23262 902.02346 0.00000 365.67634 308.56582 DYNA EXTERN> -1839.44818 -3703.63974 0.00000 -2548.49480 0.00000 DYNA PRESS> 0.00000 -2179.26393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540800 UPDECI: Nonbond update at step 540820 UPDECI: Nonbond update at step 540840 UPDECI: Nonbond update at step 540860 UPDECI: Nonbond update at step 540880 DYNA> 540900 1081.80000 -3760.42127 2039.22196 -5799.64323 298.87379 DYNA PROP> 21.37510 -3741.62446 2098.66825 18.79681 1916.53371 DYNA INTERN> 674.08063 936.51661 0.00000 372.20533 306.60223 DYNA EXTERN> -1830.97094 -3708.16239 0.00000 -2549.91470 0.00000 DYNA PRESS> 0.00000 -1277.68914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 540900 UPDECI: Nonbond update at step 540920 UPDECI: Nonbond update at step 540940 UPDECI: Nonbond update at step 540960 UPDECI: Nonbond update at step 540980 DYNA> 541000 1082.00000 -3762.54632 2086.38783 -5848.93416 305.78655 DYNA PROP> 21.01344 -3741.62536 2143.79249 20.92096 3420.61742 DYNA INTERN> 667.59966 928.96994 0.00000 373.40121 301.60527 DYNA EXTERN> -1865.59926 -3701.85853 0.00000 -2553.05246 0.00000 DYNA PRESS> 0.00000 -2280.41161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1082.00000 -3761.20056 2045.88235 -5807.08291 299.84996 AVER PROP> 21.28712 -3741.63269 2104.58707 19.56788 2133.30640 AVER INTERN> 670.41737 937.37342 0.00000 377.02814 305.20423 AVER EXTERN> -1856.01152 -3708.52237 0.00000 -2532.57220 0.00000 AVER PRESS> 0.00000 -1422.20427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1082.00000 1.33667 23.04631 23.52740 3.37773 FLUC PROP> 0.21213 0.85683 22.45293 1.11616 763.87605 FLUC INTERN> 17.36710 20.30803 0.00000 12.43227 11.73480 FLUC EXTERN> 26.12365 16.52683 0.00000 17.18673 0.00000 FLUC PRESS> 0.00000 509.25070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.00439164E-04 -8.00439164E-04 E AT STEP 0 : -3741.2321 -3741.2321 CORR. COEFFICIENT : -0.26967520 -0.26967520 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 541000 1082.00000 -3762.54632 2086.38783 -5848.93416 305.78655 DYNA PROP> 21.01344 -3741.56800 2143.79249 20.97833 3420.61742 DYNA INTERN> 667.59966 928.96994 0.00000 373.40121 301.60527 DYNA EXTERN> -1865.59926 -3701.85853 0.00000 -2553.05246 0.00000 DYNA PRESS> 0.00000 -2280.41161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541000 UPDECI: Nonbond update at step 541020 UPDECI: Nonbond update at step 541040 UPDECI: Nonbond update at step 541060 UPDECI: Nonbond update at step 541080 DYNA> 541100 1082.20000 -3761.12537 2067.12078 -5828.24614 302.96272 DYNA PROP> 21.00505 -3740.39135 2124.94061 20.73401 2006.19063 DYNA INTERN> 648.73317 943.40483 0.00000 375.50905 315.35932 DYNA EXTERN> -1876.16926 -3702.99398 0.00000 -2532.08928 0.00000 DYNA PRESS> 0.00000 -1337.46042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541100 UPDECI: Nonbond update at step 541120 UPDECI: Nonbond update at step 541140 UPDECI: Nonbond update at step 541160 UPDECI: Nonbond update at step 541180 DYNA> 541200 1082.40000 -3760.38075 2053.57108 -5813.95183 300.97684 DYNA PROP> 21.26186 -3740.57375 2112.23586 19.80700 2008.69644 DYNA INTERN> 664.60153 927.59788 0.00000 391.04376 307.90389 DYNA EXTERN> -1877.48589 -3701.55167 0.00000 -2526.06133 0.00000 DYNA PRESS> 0.00000 -1339.13096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 541200 1082.40000 -3760.38075 2053.57108 -5813.95183 300.97684 DYNA PROP> 21.26186 -3738.52148 2112.23586 21.85927 2008.69644 DYNA INTERN> 664.60153 927.59788 0.00000 391.04376 307.90389 DYNA EXTERN> -1877.48589 -3701.55167 0.00000 -2526.06133 0.00000 DYNA PRESS> 0.00000 -1339.13096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541200 UPDECI: Nonbond update at step 541220 UPDECI: Nonbond update at step 541240 UPDECI: Nonbond update at step 541260 UPDECI: Nonbond update at step 541280 DYNA> 541300 1082.60000 -3759.76715 2025.71480 -5785.48195 296.89415 DYNA PROP> 21.51650 -3741.00588 2085.23018 18.76128 2771.64510 DYNA INTERN> 686.26845 942.62107 0.00000 368.78544 311.78950 DYNA EXTERN> -1894.68580 -3663.99944 0.00000 -2536.26117 0.00000 DYNA PRESS> 0.00000 -1847.76340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541300 UPDECI: Nonbond update at step 541320 UPDECI: Nonbond update at step 541340 UPDECI: Nonbond update at step 541360 UPDECI: Nonbond update at step 541380 DYNA> 541400 1082.80000 -3761.59891 2119.59201 -5881.19092 310.65304 DYNA PROP> 21.11821 -3740.38701 2177.12103 21.21190 1046.38987 DYNA INTERN> 672.70007 916.48813 0.00000 381.62786 308.94783 DYNA EXTERN> -1908.08004 -3737.14867 0.00000 -2515.72611 0.00000 DYNA PRESS> 0.00000 -697.59325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 541400 1082.80000 -3761.59891 2119.59201 -5881.19092 310.65304 DYNA PROP> 21.11821 -3745.37732 2177.12103 16.22159 1046.38987 DYNA INTERN> 672.70007 916.48813 0.00000 381.62786 308.94783 DYNA EXTERN> -1908.08004 -3737.14867 0.00000 -2515.72611 0.00000 DYNA PRESS> 0.00000 -697.59325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541400 UPDECI: Nonbond update at step 541420 UPDECI: Nonbond update at step 541440 UPDECI: Nonbond update at step 541460 UPDECI: Nonbond update at step 541480 DYNA> 541500 1083.00000 -3759.60090 2025.86993 -5785.47084 296.91689 DYNA PROP> 21.31998 -3740.63096 2085.15453 18.96994 1574.66894 DYNA INTERN> 667.08887 983.26765 0.00000 371.59652 296.60112 DYNA EXTERN> -1861.83430 -3731.99371 0.00000 -2510.19699 0.00000 DYNA PRESS> 0.00000 -1049.77929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541500 UPDECI: Nonbond update at step 541520 UPDECI: Nonbond update at step 541540 UPDECI: Nonbond update at step 541560 UPDECI: Nonbond update at step 541580 DYNA> 541600 1083.20000 -3760.25881 2069.47804 -5829.73686 303.30821 DYNA PROP> 21.20309 -3740.95000 2128.92799 19.30881 2308.13720 DYNA INTERN> 631.40253 955.85548 0.00000 411.26024 296.90531 DYNA EXTERN> -1899.09139 -3694.71372 0.00000 -2531.35532 0.00000 DYNA PRESS> 0.00000 -1538.75813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 541600 1083.20000 -3760.25881 2069.47804 -5829.73686 303.30821 DYNA PROP> 21.20309 -3740.42122 2128.92799 19.83759 2308.13720 DYNA INTERN> 631.40253 955.85548 0.00000 411.26024 296.90531 DYNA EXTERN> -1899.09139 -3694.71372 0.00000 -2531.35532 0.00000 DYNA PRESS> 0.00000 -1538.75813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541600 UPDECI: Nonbond update at step 541620 UPDECI: Nonbond update at step 541640 UPDECI: Nonbond update at step 541660 UPDECI: Nonbond update at step 541680 DYNA> 541700 1083.40000 -3760.94427 2070.48373 -5831.42800 303.45560 DYNA PROP> 21.33158 -3741.14206 2128.95593 19.80221 2946.90324 DYNA INTERN> 666.45784 933.17073 0.00000 397.57362 320.54934 DYNA EXTERN> -1896.02359 -3727.29537 0.00000 -2525.86057 0.00000 DYNA PRESS> 0.00000 -1964.60216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541700 UPDECI: Nonbond update at step 541720 UPDECI: Nonbond update at step 541740 UPDECI: Nonbond update at step 541760 UPDECI: Nonbond update at step 541780 DYNA> 541800 1083.60000 -3760.62465 2038.75010 -5799.37475 298.80464 DYNA PROP> 21.04185 -3740.76920 2097.19745 19.85545 2183.97315 DYNA INTERN> 669.76623 972.52788 0.00000 379.13174 313.05086 DYNA EXTERN> -1877.02908 -3714.02404 0.00000 -2542.79833 0.00000 DYNA PRESS> 0.00000 -1455.98210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 541800 1083.60000 -3760.62465 2038.75010 -5799.37475 298.80464 DYNA PROP> 21.04185 -3738.03017 2097.19745 22.59448 2183.97315 DYNA INTERN> 669.76623 972.52788 0.00000 379.13174 313.05086 DYNA EXTERN> -1877.02908 -3714.02404 0.00000 -2542.79833 0.00000 DYNA PRESS> 0.00000 -1455.98210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541800 UPDECI: Nonbond update at step 541820 UPDECI: Nonbond update at step 541840 UPDECI: Nonbond update at step 541860 UPDECI: Nonbond update at step 541880 DYNA> 541900 1083.80000 -3760.31665 2070.54497 -5830.86162 303.46458 DYNA PROP> 21.07106 -3740.06825 2128.52732 20.24840 2470.63135 DYNA INTERN> 652.10236 944.18341 0.00000 373.28379 312.22126 DYNA EXTERN> -1860.66912 -3722.56568 0.00000 -2529.41764 0.00000 DYNA PRESS> 0.00000 -1647.08756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 541900 UPDECI: Nonbond update at step 541920 UPDECI: Nonbond update at step 541940 UPDECI: Nonbond update at step 541960 UPDECI: Nonbond update at step 541980 DYNA> 542000 1084.00000 -3760.19002 2071.91517 -5832.10519 303.66540 DYNA PROP> 20.94960 -3739.76163 2129.78510 20.42839 2692.73682 DYNA INTERN> 637.61461 974.16846 0.00000 381.35901 298.77982 DYNA EXTERN> -1851.47210 -3742.90082 0.00000 -2529.65418 0.00000 DYNA PRESS> 0.00000 -1795.15788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1084.00000 -3760.19109 2046.48681 -5806.67790 299.93855 AVER PROP> 21.26650 -3740.59653 2105.26545 19.59457 2107.95522 AVER INTERN> 667.62977 948.28602 0.00000 384.35220 305.16242 AVER EXTERN> -1871.39401 -3712.52825 0.00000 -2528.18606 0.00000 AVER PRESS> 0.00000 -1405.30348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1084.00000 1.10570 25.50024 26.11647 3.73738 FLUC PROP> 0.21730 0.37247 24.89363 1.14252 703.66706 FLUC INTERN> 17.40594 20.67772 0.00000 13.13328 11.90030 FLUC EXTERN> 20.50854 23.78302 0.00000 10.38302 0.00000 FLUC PRESS> 0.00000 469.11137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.86549240E-04 4.86549240E-04 E AT STEP 0 : -3740.8400 -3740.8400 CORR. COEFFICIENT : 0.37709332 0.37709332 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 542000 1084.00000 -3760.19002 2071.91517 -5832.10519 303.66540 DYNA PROP> 20.94960 -3731.17792 2129.78510 29.01210 2692.73682 DYNA INTERN> 637.61461 974.16846 0.00000 381.35901 298.77982 DYNA EXTERN> -1851.47210 -3742.90082 0.00000 -2529.65418 0.00000 DYNA PRESS> 0.00000 -1795.15788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542000 UPDECI: Nonbond update at step 542020 UPDECI: Nonbond update at step 542040 UPDECI: Nonbond update at step 542060 UPDECI: Nonbond update at step 542080 DYNA> 542100 1084.20000 -3757.63582 2013.89676 -5771.53258 295.16206 DYNA PROP> 21.40178 -3740.07485 2073.73680 17.56098 1329.21672 DYNA INTERN> 656.95809 965.31895 0.00000 385.21721 299.28106 DYNA EXTERN> -1825.35060 -3720.54208 0.00000 -2532.41522 0.00000 DYNA PRESS> 0.00000 -886.14448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542100 UPDECI: Nonbond update at step 542120 UPDECI: Nonbond update at step 542140 UPDECI: Nonbond update at step 542160 UPDECI: Nonbond update at step 542180 DYNA> 542200 1084.40000 -3760.63564 2033.03488 -5793.67051 297.96700 DYNA PROP> 21.11191 -3740.83121 2091.34539 19.80443 2988.31391 DYNA INTERN> 662.60197 932.77098 0.00000 393.23525 319.06173 DYNA EXTERN> -1871.49486 -3687.47024 0.00000 -2542.37534 0.00000 DYNA PRESS> 0.00000 -1992.20927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 542200 1084.40000 -3760.63564 2033.03488 -5793.67051 297.96700 DYNA PROP> 21.11191 -3742.37422 2091.34539 18.26142 2988.31391 DYNA INTERN> 662.60197 932.77098 0.00000 393.23525 319.06173 DYNA EXTERN> -1871.49486 -3687.47024 0.00000 -2542.37534 0.00000 DYNA PRESS> 0.00000 -1992.20927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542200 UPDECI: Nonbond update at step 542220 UPDECI: Nonbond update at step 542240 UPDECI: Nonbond update at step 542260 UPDECI: Nonbond update at step 542280 DYNA> 542300 1084.60000 -3760.29365 2067.51956 -5827.81321 303.02117 DYNA PROP> 21.21046 -3740.55850 2125.98040 19.73515 3059.65893 DYNA INTERN> 665.92122 948.78141 0.00000 369.49397 309.39604 DYNA EXTERN> -1867.84296 -3722.14703 0.00000 -2531.41586 0.00000 DYNA PRESS> 0.00000 -2039.77262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542300 UPDECI: Nonbond update at step 542320 UPDECI: Nonbond update at step 542340 UPDECI: Nonbond update at step 542360 UPDECI: Nonbond update at step 542380 DYNA> 542400 1084.80000 -3761.34390 2078.52170 -5839.86560 304.63367 DYNA PROP> 21.06522 -3740.62696 2136.29421 20.71694 1641.06542 DYNA INTERN> 657.81689 903.54226 0.00000 397.54846 323.42973 DYNA EXTERN> -1856.70151 -3726.30830 0.00000 -2539.19311 0.00000 DYNA PRESS> 0.00000 -1094.04361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 542400 1084.80000 -3761.34390 2078.52170 -5839.86560 304.63367 DYNA PROP> 21.06522 -3750.15854 2136.29421 11.18536 1641.06542 DYNA INTERN> 657.81689 903.54226 0.00000 397.54846 323.42973 DYNA EXTERN> -1856.70151 -3726.30830 0.00000 -2539.19311 0.00000 DYNA PRESS> 0.00000 -1094.04361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542400 UPDECI: Nonbond update at step 542420 UPDECI: Nonbond update at step 542440 UPDECI: Nonbond update at step 542460 UPDECI: Nonbond update at step 542480 DYNA> 542500 1085.00000 -3759.47532 2035.63606 -5795.11137 298.34823 DYNA PROP> 21.38381 -3740.21455 2094.94685 19.26077 2094.97593 DYNA INTERN> 670.30995 919.21646 0.00000 361.67386 318.97530 DYNA EXTERN> -1819.49626 -3696.30884 0.00000 -2549.48185 0.00000 DYNA PRESS> 0.00000 -1396.65062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542500 UPDECI: Nonbond update at step 542520 UPDECI: Nonbond update at step 542540 UPDECI: Nonbond update at step 542560 UPDECI: Nonbond update at step 542580 DYNA> 542600 1085.20000 -3761.24045 2058.73764 -5819.97809 301.73406 DYNA PROP> 21.04357 -3740.42312 2116.23874 20.81733 1868.30522 DYNA INTERN> 671.39407 941.40765 0.00000 390.91980 297.73967 DYNA EXTERN> -1846.16768 -3724.14449 0.00000 -2551.12710 0.00000 DYNA PRESS> 0.00000 -1245.53681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 542600 1085.20000 -3761.24045 2058.73764 -5819.97809 301.73406 DYNA PROP> 21.04357 -3745.54616 2116.23874 15.69429 1868.30522 DYNA INTERN> 671.39407 941.40765 0.00000 390.91980 297.73967 DYNA EXTERN> -1846.16768 -3724.14449 0.00000 -2551.12710 0.00000 DYNA PRESS> 0.00000 -1245.53681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542600 UPDECI: Nonbond update at step 542620 UPDECI: Nonbond update at step 542640 UPDECI: Nonbond update at step 542660 UPDECI: Nonbond update at step 542680 DYNA> 542700 1085.40000 -3760.51543 2069.07279 -5829.58822 303.24881 DYNA PROP> 21.01665 -3739.67724 2126.82605 20.83819 1677.18193 DYNA INTERN> 634.65052 957.62444 0.00000 365.50089 332.14566 DYNA EXTERN> -1863.63189 -3713.09268 0.00000 -2542.78515 0.00000 DYNA PRESS> 0.00000 -1118.12128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542700 UPDECI: Nonbond update at step 542720 UPDECI: Nonbond update at step 542740 UPDECI: Nonbond update at step 542760 UPDECI: Nonbond update at step 542780 DYNA> 542800 1085.60000 -3758.78873 2055.86750 -5814.65624 301.31341 DYNA PROP> 21.59414 -3740.46284 2116.01532 18.32590 1783.51118 DYNA INTERN> 670.18576 941.19814 0.00000 365.27596 306.44522 DYNA EXTERN> -1842.78677 -3728.98105 0.00000 -2525.99350 0.00000 DYNA PRESS> 0.00000 -1189.00745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 542800 1085.60000 -3758.78873 2055.86750 -5814.65624 301.31341 DYNA PROP> 21.59414 -3744.62164 2116.01532 14.16709 1783.51118 DYNA INTERN> 670.18576 941.19814 0.00000 365.27596 306.44522 DYNA EXTERN> -1842.78677 -3728.98105 0.00000 -2525.99350 0.00000 DYNA PRESS> 0.00000 -1189.00745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542800 UPDECI: Nonbond update at step 542820 UPDECI: Nonbond update at step 542840 UPDECI: Nonbond update at step 542860 UPDECI: Nonbond update at step 542880 DYNA> 542900 1085.80000 -3763.97278 2085.19231 -5849.16509 305.61133 DYNA PROP> 21.23598 -3741.96276 2142.48750 22.01002 2423.21164 DYNA INTERN> 667.44340 926.03305 0.00000 384.21881 282.18736 DYNA EXTERN> -1847.00502 -3713.95350 0.00000 -2548.08919 0.00000 DYNA PRESS> 0.00000 -1615.47443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 542900 UPDECI: Nonbond update at step 542920 UPDECI: Nonbond update at step 542940 UPDECI: Nonbond update at step 542960 UPDECI: Nonbond update at step 542980 DYNA> 543000 1086.00000 -3762.01751 2050.40983 -5812.42734 300.51352 DYNA PROP> 21.44214 -3743.03222 2109.74880 18.98529 1089.64128 DYNA INTERN> 654.64235 926.21862 0.00000 373.61474 298.57595 DYNA EXTERN> -1804.44143 -3688.33745 0.00000 -2572.70013 0.00000 DYNA PRESS> 0.00000 -726.42752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1086.00000 -3760.13196 2046.77227 -5806.90423 299.98039 AVER PROP> 21.31048 -3740.53710 2105.56895 19.59486 2023.60460 AVER INTERN> 665.41977 941.79626 0.00000 379.29799 308.38149 AVER EXTERN> -1847.62219 -3713.05504 0.00000 -2541.12250 0.00000 AVER PRESS> 0.00000 -1349.06974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1086.00000 1.43768 24.19139 24.98546 3.54555 FLUC PROP> 0.23921 0.81016 23.49363 1.27603 816.97049 FLUC INTERN> 17.60404 17.99019 0.00000 12.11684 12.57194 FLUC EXTERN> 18.71649 17.93937 0.00000 10.62907 0.00000 FLUC PRESS> 0.00000 544.64699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.44231571E-03 -1.44231571E-03 E AT STEP 0 : -3739.8152 -3739.8152 CORR. COEFFICIENT : -0.51392127 -0.51392127 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 543000 1086.00000 -3762.01751 2050.40983 -5812.42734 300.51352 DYNA PROP> 21.44214 -3744.96004 2109.74880 17.05748 1089.64128 DYNA INTERN> 654.64235 926.21862 0.00000 373.61474 298.57595 DYNA EXTERN> -1804.44143 -3688.33745 0.00000 -2572.70013 0.00000 DYNA PRESS> 0.00000 -726.42752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543000 UPDECI: Nonbond update at step 543020 UPDECI: Nonbond update at step 543040 UPDECI: Nonbond update at step 543060 UPDECI: Nonbond update at step 543080 DYNA> 543100 1086.20000 -3765.80596 2055.74191 -5821.54787 301.29500 DYNA PROP> 21.07626 -3743.27495 2112.37242 22.53101 3519.43267 DYNA INTERN> 673.00367 948.85441 0.00000 382.35782 284.66888 DYNA EXTERN> -1842.74401 -3688.32245 0.00000 -2579.36619 0.00000 DYNA PRESS> 0.00000 -2346.28845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543100 UPDECI: Nonbond update at step 543120 UPDECI: Nonbond update at step 543140 UPDECI: Nonbond update at step 543160 UPDECI: Nonbond update at step 543180 DYNA> 543200 1086.40000 -3764.00808 2053.08689 -5817.09496 300.90587 DYNA PROP> 21.20537 -3742.61704 2110.69091 21.39104 3851.31409 DYNA INTERN> 665.10794 922.50161 0.00000 389.29409 314.79024 DYNA EXTERN> -1860.20500 -3674.52568 0.00000 -2574.05816 0.00000 DYNA PRESS> 0.00000 -2567.54272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 543200 1086.40000 -3764.00808 2053.08689 -5817.09496 300.90587 DYNA PROP> 21.20537 -3745.50075 2110.69091 18.50732 3851.31409 DYNA INTERN> 665.10794 922.50161 0.00000 389.29409 314.79024 DYNA EXTERN> -1860.20500 -3674.52568 0.00000 -2574.05816 0.00000 DYNA PRESS> 0.00000 -2567.54272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543200 UPDECI: Nonbond update at step 543220 UPDECI: Nonbond update at step 543240 UPDECI: Nonbond update at step 543260 UPDECI: Nonbond update at step 543280 DYNA> 543300 1086.60000 -3762.11588 2050.76699 -5812.88288 300.56586 DYNA PROP> 21.11129 -3741.48379 2108.83952 20.63210 2364.33401 DYNA INTERN> 674.91177 924.22451 0.00000 369.90014 319.17962 DYNA EXTERN> -1832.75671 -3708.42307 0.00000 -2559.91913 0.00000 DYNA PRESS> 0.00000 -1576.22267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543300 UPDECI: Nonbond update at step 543320 UPDECI: Nonbond update at step 543340 UPDECI: Nonbond update at step 543360 UPDECI: Nonbond update at step 543380 DYNA> 543400 1086.80000 -3759.54562 2050.73142 -5810.27704 300.56065 DYNA PROP> 21.38308 -3740.28355 2109.54982 19.26206 2531.49045 DYNA INTERN> 670.51388 959.70217 0.00000 369.69978 311.28997 DYNA EXTERN> -1868.72424 -3702.35693 0.00000 -2550.40168 0.00000 DYNA PRESS> 0.00000 -1687.66030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 543400 1086.80000 -3759.54562 2050.73142 -5810.27704 300.56065 DYNA PROP> 21.38308 -3733.00800 2109.54982 26.53761 2531.49045 DYNA INTERN> 670.51388 959.70217 0.00000 369.69978 311.28997 DYNA EXTERN> -1868.72424 -3702.35693 0.00000 -2550.40168 0.00000 DYNA PRESS> 0.00000 -1687.66030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543400 UPDECI: Nonbond update at step 543420 UPDECI: Nonbond update at step 543440 UPDECI: Nonbond update at step 543460 UPDECI: Nonbond update at step 543480 DYNA> 543500 1087.00000 -3761.13286 2011.79690 -5772.92976 294.85430 DYNA PROP> 21.17970 -3740.74685 2069.50689 20.38601 1822.98544 DYNA INTERN> 654.58901 950.77830 0.00000 393.45346 315.07797 DYNA EXTERN> -1830.51946 -3710.37321 0.00000 -2545.93582 0.00000 DYNA PRESS> 0.00000 -1215.32363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543500 UPDECI: Nonbond update at step 543520 UPDECI: Nonbond update at step 543540 UPDECI: Nonbond update at step 543560 UPDECI: Nonbond update at step 543580 DYNA> 543600 1087.20000 -3758.30437 2022.39327 -5780.69764 296.40734 DYNA PROP> 21.42316 -3739.93248 2081.45266 18.37188 1617.21656 DYNA INTERN> 674.13234 943.82452 0.00000 382.56513 307.33478 DYNA EXTERN> -1819.37126 -3717.85825 0.00000 -2551.32488 0.00000 DYNA PRESS> 0.00000 -1078.14437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 543600 1087.20000 -3758.30437 2022.39327 -5780.69764 296.40734 DYNA PROP> 21.42316 -3740.56344 2081.45266 17.74093 1617.21656 DYNA INTERN> 674.13234 943.82452 0.00000 382.56513 307.33478 DYNA EXTERN> -1819.37126 -3717.85825 0.00000 -2551.32488 0.00000 DYNA PRESS> 0.00000 -1078.14437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543600 UPDECI: Nonbond update at step 543620 UPDECI: Nonbond update at step 543640 UPDECI: Nonbond update at step 543660 UPDECI: Nonbond update at step 543680 DYNA> 543700 1087.40000 -3760.27106 2062.21413 -5822.48518 302.24359 DYNA PROP> 20.97912 -3739.61346 2119.01000 20.65760 1308.36288 DYNA INTERN> 632.14169 952.65096 0.00000 375.96254 311.52070 DYNA EXTERN> -1821.30256 -3714.19918 0.00000 -2559.25933 0.00000 DYNA PRESS> 0.00000 -872.24192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543700 UPDECI: Nonbond update at step 543720 UPDECI: Nonbond update at step 543740 UPDECI: Nonbond update at step 543760 UPDECI: Nonbond update at step 543780 DYNA> 543800 1087.60000 -3758.59643 2020.87125 -5779.46769 296.18427 DYNA PROP> 21.38628 -3739.68184 2079.44136 18.91459 3708.62058 DYNA INTERN> 688.78547 907.65178 0.00000 382.75412 308.75793 DYNA EXTERN> -1822.00785 -3686.66931 0.00000 -2558.73983 0.00000 DYNA PRESS> 0.00000 -2472.41372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 543800 1087.60000 -3758.59643 2020.87125 -5779.46769 296.18427 DYNA PROP> 21.38628 -3736.72127 2079.44136 21.87516 3708.62058 DYNA INTERN> 688.78547 907.65178 0.00000 382.75412 308.75793 DYNA EXTERN> -1822.00785 -3686.66931 0.00000 -2558.73983 0.00000 DYNA PRESS> 0.00000 -2472.41372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543800 UPDECI: Nonbond update at step 543820 UPDECI: Nonbond update at step 543840 UPDECI: Nonbond update at step 543860 UPDECI: Nonbond update at step 543880 DYNA> 543900 1087.80000 -3760.89720 2079.31525 -5840.21245 304.74997 DYNA PROP> 20.64772 -3739.37008 2134.81097 21.52712 1895.90363 DYNA INTERN> 630.76844 918.72825 0.00000 382.23356 326.59972 DYNA EXTERN> -1829.46144 -3718.01232 0.00000 -2551.06866 0.00000 DYNA PRESS> 0.00000 -1263.93576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 543900 UPDECI: Nonbond update at step 543920 UPDECI: Nonbond update at step 543940 UPDECI: Nonbond update at step 543960 UPDECI: Nonbond update at step 543980 DYNA> 544000 1088.00000 -3759.70604 2032.41754 -5792.12358 297.87652 DYNA PROP> 21.09389 -3740.17663 2089.94656 19.52941 2330.94174 DYNA INTERN> 658.98148 933.68696 0.00000 406.03044 317.62647 DYNA EXTERN> -1867.08253 -3673.09135 0.00000 -2568.27504 0.00000 DYNA PRESS> 0.00000 -1553.96116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1088.00000 -3760.40076 2039.87065 -5800.27142 298.96887 AVER PROP> 21.29324 -3740.92094 2098.30273 19.47982 2160.04647 AVER INTERN> 667.40662 937.21326 0.00000 383.31582 307.80585 AVER EXTERN> -1834.03135 -3701.39819 0.00000 -2560.58342 0.00000 AVER PRESS> 0.00000 -1440.03098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1088.00000 1.91204 25.35128 25.96601 3.71555 FLUC PROP> 0.25232 1.34342 24.60982 1.33600 824.00007 FLUC INTERN> 18.48745 21.45428 0.00000 11.10671 11.92995 FLUC EXTERN> 20.00644 18.94202 0.00000 10.40656 0.00000 FLUC PRESS> 0.00000 549.33338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.06155823E-03 4.06155823E-03 E AT STEP 0 : -3742.9538 -3742.9538 CORR. COEFFICIENT : 0.87274963 0.87274963 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 544000 1088.00000 -3759.70604 2032.41754 -5792.12358 297.87652 DYNA PROP> 21.09389 -3735.36573 2089.94656 24.34031 2330.94174 DYNA INTERN> 658.98148 933.68696 0.00000 406.03044 317.62647 DYNA EXTERN> -1867.08253 -3673.09135 0.00000 -2568.27504 0.00000 DYNA PRESS> 0.00000 -1553.96116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544000 UPDECI: Nonbond update at step 544020 UPDECI: Nonbond update at step 544040 UPDECI: Nonbond update at step 544060 UPDECI: Nonbond update at step 544080 DYNA> 544100 1088.20000 -3760.67059 2044.80309 -5805.47368 299.69178 DYNA PROP> 21.03558 -3740.55266 2101.98297 20.11793 2687.16873 DYNA INTERN> 658.34742 952.74428 0.00000 393.16347 300.27015 DYNA EXTERN> -1817.84111 -3739.57276 0.00000 -2552.58512 0.00000 DYNA PRESS> 0.00000 -1791.44582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544100 UPDECI: Nonbond update at step 544120 UPDECI: Nonbond update at step 544140 UPDECI: Nonbond update at step 544160 UPDECI: Nonbond update at step 544180 DYNA> 544200 1088.40000 -3760.71310 2033.18563 -5793.89873 297.98909 DYNA PROP> 21.14695 -3741.09968 2090.96391 19.61342 1573.16292 DYNA INTERN> 666.67726 923.36987 0.00000 361.85065 317.57811 DYNA EXTERN> -1809.47168 -3691.83577 0.00000 -2562.06716 0.00000 DYNA PRESS> 0.00000 -1048.77528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 544200 1088.40000 -3760.71310 2033.18563 -5793.89873 297.98909 DYNA PROP> 21.14695 -3743.42394 2090.96391 17.28917 1573.16292 DYNA INTERN> 666.67726 923.36987 0.00000 361.85065 317.57811 DYNA EXTERN> -1809.47168 -3691.83577 0.00000 -2562.06716 0.00000 DYNA PRESS> 0.00000 -1048.77528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544200 UPDECI: Nonbond update at step 544220 UPDECI: Nonbond update at step 544240 UPDECI: Nonbond update at step 544260 UPDECI: Nonbond update at step 544280 DYNA> 544300 1088.60000 -3760.63605 2054.30263 -5814.93868 301.08406 DYNA PROP> 21.19601 -3741.14089 2112.79782 19.49516 1691.24098 DYNA INTERN> 652.35828 941.63866 0.00000 390.55672 297.12571 DYNA EXTERN> -1828.47713 -3705.94658 0.00000 -2562.19435 0.00000 DYNA PRESS> 0.00000 -1127.49399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544300 UPDECI: Nonbond update at step 544320 UPDECI: Nonbond update at step 544340 UPDECI: Nonbond update at step 544360 UPDECI: Nonbond update at step 544380 DYNA> 544400 1088.80000 -3761.67472 2067.29918 -5828.97390 302.98887 DYNA PROP> 21.19638 -3741.24826 2124.85124 20.42645 1874.32329 DYNA INTERN> 652.31090 937.30710 0.00000 374.96837 298.16975 DYNA EXTERN> -1834.74493 -3695.47772 0.00000 -2561.50737 0.00000 DYNA PRESS> 0.00000 -1249.54886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 544400 1088.80000 -3761.67472 2067.29918 -5828.97390 302.98887 DYNA PROP> 21.19638 -3741.51550 2124.85124 20.15921 1874.32329 DYNA INTERN> 652.31090 937.30710 0.00000 374.96837 298.16975 DYNA EXTERN> -1834.74493 -3695.47772 0.00000 -2561.50737 0.00000 DYNA PRESS> 0.00000 -1249.54886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544400 UPDECI: Nonbond update at step 544420 UPDECI: Nonbond update at step 544440 UPDECI: Nonbond update at step 544460 UPDECI: Nonbond update at step 544480 DYNA> 544500 1089.00000 -3759.79564 2050.92906 -5810.72470 300.58962 DYNA PROP> 21.26311 -3740.68591 2109.59750 19.10973 3200.69771 DYNA INTERN> 681.01079 901.07636 0.00000 389.32358 305.51471 DYNA EXTERN> -1839.15370 -3682.82014 0.00000 -2565.67631 0.00000 DYNA PRESS> 0.00000 -2133.79847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544500 UPDECI: Nonbond update at step 544520 UPDECI: Nonbond update at step 544540 UPDECI: Nonbond update at step 544560 UPDECI: Nonbond update at step 544580 DYNA> 544600 1089.20000 -3760.84771 2031.89254 -5792.74025 297.79957 DYNA PROP> 21.19799 -3740.36605 2089.51741 20.48166 3322.05104 DYNA INTERN> 658.43934 928.03117 0.00000 381.47075 311.41437 DYNA EXTERN> -1833.35241 -3672.91359 0.00000 -2565.82988 0.00000 DYNA PRESS> 0.00000 -2214.70069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 544600 1089.20000 -3760.84771 2031.89254 -5792.74025 297.79957 DYNA PROP> 21.19799 -3745.11081 2089.51741 15.73690 3322.05104 DYNA INTERN> 658.43934 928.03117 0.00000 381.47075 311.41437 DYNA EXTERN> -1833.35241 -3672.91359 0.00000 -2565.82988 0.00000 DYNA PRESS> 0.00000 -2214.70069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544600 UPDECI: Nonbond update at step 544620 UPDECI: Nonbond update at step 544640 UPDECI: Nonbond update at step 544660 UPDECI: Nonbond update at step 544680 DYNA> 544700 1089.40000 -3759.15479 2066.45848 -5825.61327 302.86565 DYNA PROP> 21.45802 -3740.48452 2125.69216 18.67027 3000.02324 DYNA INTERN> 690.90994 904.08339 0.00000 358.61998 322.67469 DYNA EXTERN> -1844.25150 -3700.85858 0.00000 -2556.79118 0.00000 DYNA PRESS> 0.00000 -2000.01550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544700 UPDECI: Nonbond update at step 544720 UPDECI: Nonbond update at step 544740 UPDECI: Nonbond update at step 544760 UPDECI: Nonbond update at step 544780 DYNA> 544800 1089.60000 -3759.77462 2053.39687 -5813.17149 300.95131 DYNA PROP> 21.30045 -3740.43903 2111.96261 19.33559 689.29564 DYNA INTERN> 675.36288 936.54996 0.00000 374.11603 298.17674 DYNA EXTERN> -1852.71733 -3687.98192 0.00000 -2556.67786 0.00000 DYNA PRESS> 0.00000 -459.53043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 544800 1089.60000 -3759.77462 2053.39687 -5813.17149 300.95131 DYNA PROP> 21.30045 -3730.64908 2111.96261 29.12553 689.29564 DYNA INTERN> 675.36288 936.54996 0.00000 374.11603 298.17674 DYNA EXTERN> -1852.71733 -3687.98192 0.00000 -2556.67786 0.00000 DYNA PRESS> 0.00000 -459.53043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544800 UPDECI: Nonbond update at step 544820 UPDECI: Nonbond update at step 544840 UPDECI: Nonbond update at step 544860 UPDECI: Nonbond update at step 544880 DYNA> 544900 1089.80000 -3760.67200 2043.18669 -5803.85869 299.45487 DYNA PROP> 21.06470 -3739.43404 2100.75780 21.23797 2852.09959 DYNA INTERN> 662.89363 970.86118 0.00000 379.07238 290.85260 DYNA EXTERN> -1837.65079 -3699.31626 0.00000 -2570.57143 0.00000 DYNA PRESS> 0.00000 -1901.39972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 544900 UPDECI: Nonbond update at step 544920 UPDECI: Nonbond update at step 544940 UPDECI: Nonbond update at step 544960 UPDECI: Nonbond update at step 544980 DYNA> 545000 1090.00000 -3756.77924 2017.38305 -5774.16230 295.67303 DYNA PROP> 21.90159 -3739.43431 2078.49486 17.34493 3080.27915 DYNA INTERN> 701.28066 970.85238 0.00000 346.33846 316.64292 DYNA EXTERN> -1837.54826 -3711.05796 0.00000 -2560.67050 0.00000 DYNA PRESS> 0.00000 -2053.51943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1090.00000 -3760.00486 2048.42458 -5808.42944 300.22255 AVER PROP> 21.22826 -3740.54716 2106.80669 19.45769 2160.34211 AVER INTERN> 663.87738 940.11430 0.00000 374.08112 304.06158 AVER EXTERN> -1836.58274 -3693.26003 0.00000 -2560.72105 0.00000 AVER PRESS> 0.00000 -1440.22808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1090.00000 1.02646 23.86979 24.44072 3.49842 FLUC PROP> 0.18688 0.53554 23.33513 0.97447 790.64045 FLUC INTERN> 16.56648 21.17144 0.00000 15.06242 11.74167 FLUC EXTERN> 16.54817 22.37203 0.00000 6.20211 0.00000 FLUC PRESS> 0.00000 527.09364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25217716E-03 1.25217716E-03 E AT STEP 0 : -3741.1739 -3741.1739 CORR. COEFFICIENT : 0.67496586 0.67496586 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 545000 1090.00000 -3756.77924 2017.38305 -5774.16230 295.67303 DYNA PROP> 21.90159 -3733.76117 2078.49486 23.01807 3080.27915 DYNA INTERN> 701.28066 970.85238 0.00000 346.33846 316.64292 DYNA EXTERN> -1837.54826 -3711.05796 0.00000 -2560.67050 0.00000 DYNA PRESS> 0.00000 -2053.51943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545000 UPDECI: Nonbond update at step 545020 UPDECI: Nonbond update at step 545040 UPDECI: Nonbond update at step 545060 UPDECI: Nonbond update at step 545080 DYNA> 545100 1090.20000 -3758.98774 2073.53673 -5832.52447 303.90306 DYNA PROP> 21.16484 -3737.97368 2131.02834 21.01406 2210.22582 DYNA INTERN> 689.00953 924.82770 0.00000 368.03870 289.73265 DYNA EXTERN> -1852.46529 -3718.53391 0.00000 -2533.13385 0.00000 DYNA PRESS> 0.00000 -1473.48388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545100 UPDECI: Nonbond update at step 545120 UPDECI: Nonbond update at step 545140 UPDECI: Nonbond update at step 545160 UPDECI: Nonbond update at step 545180 DYNA> 545200 1090.40000 -3757.34277 2053.88221 -5811.22498 301.02244 DYNA PROP> 21.25484 -3738.58539 2113.34061 18.75737 1529.87707 DYNA INTERN> 659.88185 953.05341 0.00000 372.28390 315.19138 DYNA EXTERN> -1867.40550 -3709.05436 0.00000 -2535.17566 0.00000 DYNA PRESS> 0.00000 -1019.91805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 545200 1090.40000 -3757.34277 2053.88221 -5811.22498 301.02244 DYNA PROP> 21.25484 -3736.92502 2113.34061 20.41774 1529.87707 DYNA INTERN> 659.88185 953.05341 0.00000 372.28390 315.19138 DYNA EXTERN> -1867.40550 -3709.05436 0.00000 -2535.17566 0.00000 DYNA PRESS> 0.00000 -1019.91805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545200 UPDECI: Nonbond update at step 545220 UPDECI: Nonbond update at step 545240 UPDECI: Nonbond update at step 545260 UPDECI: Nonbond update at step 545280 DYNA> 545300 1090.60000 -3757.41703 2039.42551 -5796.84254 298.90363 DYNA PROP> 21.68324 -3739.17636 2099.69794 18.24067 2515.55769 DYNA INTERN> 696.40101 917.26097 0.00000 404.50666 305.01194 DYNA EXTERN> -1834.50080 -3733.99714 0.00000 -2551.52517 0.00000 DYNA PRESS> 0.00000 -1677.03846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545300 UPDECI: Nonbond update at step 545320 UPDECI: Nonbond update at step 545340 UPDECI: Nonbond update at step 545360 UPDECI: Nonbond update at step 545380 DYNA> 545400 1090.80000 -3756.84751 2044.99165 -5801.83916 299.71941 DYNA PROP> 21.76395 -3739.41642 2106.02147 17.43110 2063.30033 DYNA INTERN> 679.04444 950.65361 0.00000 367.92839 307.24485 DYNA EXTERN> -1810.08418 -3739.05211 0.00000 -2557.57416 0.00000 DYNA PRESS> 0.00000 -1375.53355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 545400 1090.80000 -3756.84751 2044.99165 -5801.83916 299.71941 DYNA PROP> 21.76395 -3738.38401 2106.02147 18.46350 2063.30033 DYNA INTERN> 679.04444 950.65361 0.00000 367.92839 307.24485 DYNA EXTERN> -1810.08418 -3739.05211 0.00000 -2557.57416 0.00000 DYNA PRESS> 0.00000 -1375.53355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545400 UPDECI: Nonbond update at step 545420 UPDECI: Nonbond update at step 545440 UPDECI: Nonbond update at step 545460 UPDECI: Nonbond update at step 545480 DYNA> 545500 1091.00000 -3755.76979 2002.90798 -5758.67777 293.55152 DYNA PROP> 21.43566 -3738.40696 2064.16071 17.36283 3945.59910 DYNA INTERN> 697.93546 946.16564 0.00000 359.74991 317.16752 DYNA EXTERN> -1845.45260 -3682.59501 0.00000 -2551.64869 0.00000 DYNA PRESS> 0.00000 -2630.39940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545500 UPDECI: Nonbond update at step 545520 UPDECI: Nonbond update at step 545540 UPDECI: Nonbond update at step 545560 UPDECI: Nonbond update at step 545580 DYNA> 545600 1091.20000 -3758.15485 2031.41558 -5789.57043 297.72967 DYNA PROP> 21.18385 -3738.60832 2090.59497 19.54653 1511.19642 DYNA INTERN> 655.37904 989.11420 0.00000 360.73141 273.58371 DYNA EXTERN> -1818.99304 -3710.23185 0.00000 -2539.15390 0.00000 DYNA PRESS> 0.00000 -1007.46428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 545600 1091.20000 -3758.15485 2031.41558 -5789.57043 297.72967 DYNA PROP> 21.18385 -3735.65783 2090.59497 22.49702 1511.19642 DYNA INTERN> 655.37904 989.11420 0.00000 360.73141 273.58371 DYNA EXTERN> -1818.99304 -3710.23185 0.00000 -2539.15390 0.00000 DYNA PRESS> 0.00000 -1007.46428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545600 UPDECI: Nonbond update at step 545620 UPDECI: Nonbond update at step 545640 UPDECI: Nonbond update at step 545660 UPDECI: Nonbond update at step 545680 DYNA> 545700 1091.40000 -3757.24602 2058.68534 -5815.93135 301.72640 DYNA PROP> 21.52170 -3738.77858 2119.04968 18.46743 1798.81770 DYNA INTERN> 674.80993 933.78926 0.00000 380.23539 320.22024 DYNA EXTERN> -1881.27843 -3687.68352 0.00000 -2556.02421 0.00000 DYNA PRESS> 0.00000 -1199.21180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545700 UPDECI: Nonbond update at step 545720 UPDECI: Nonbond update at step 545740 UPDECI: Nonbond update at step 545760 UPDECI: Nonbond update at step 545780 DYNA> 545800 1091.60000 -3758.72605 2052.77848 -5811.50453 300.86067 DYNA PROP> 21.44145 -3738.44817 2111.68909 20.27788 2015.87167 DYNA INTERN> 667.13136 945.23705 0.00000 368.47390 310.39103 DYNA EXTERN> -1848.23444 -3706.29705 0.00000 -2548.20639 0.00000 DYNA PRESS> 0.00000 -1343.91444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 545800 1091.60000 -3758.72605 2052.77848 -5811.50453 300.86067 DYNA PROP> 21.44145 -3736.29895 2111.68909 22.42710 2015.87167 DYNA INTERN> 667.13136 945.23705 0.00000 368.47390 310.39103 DYNA EXTERN> -1848.23444 -3706.29705 0.00000 -2548.20639 0.00000 DYNA PRESS> 0.00000 -1343.91444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545800 UPDECI: Nonbond update at step 545820 UPDECI: Nonbond update at step 545840 UPDECI: Nonbond update at step 545860 UPDECI: Nonbond update at step 545880 DYNA> 545900 1091.80000 -3758.72749 2069.02093 -5827.74842 303.24121 DYNA PROP> 21.30737 -3738.62156 2127.94736 20.10593 2161.47368 DYNA INTERN> 649.22863 911.70696 0.00000 378.78251 317.62955 DYNA EXTERN> -1815.27663 -3720.22538 0.00000 -2549.59407 0.00000 DYNA PRESS> 0.00000 -1440.98245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 545900 UPDECI: Nonbond update at step 545920 UPDECI: Nonbond update at step 545940 UPDECI: Nonbond update at step 545960 UPDECI: Nonbond update at step 545980 DYNA> 546000 1092.00000 -3759.72488 2079.70432 -5839.42919 304.80700 DYNA PROP> 20.96693 -3738.79446 2137.02269 20.93041 2220.89821 DYNA INTERN> 641.51409 923.79521 0.00000 374.27621 302.83828 DYNA EXTERN> -1819.72443 -3697.25293 0.00000 -2564.87562 0.00000 DYNA PRESS> 0.00000 -1480.59881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1092.00000 -3758.30148 2050.49303 -5808.79451 300.52571 AVER PROP> 21.32106 -3738.64611 2109.45720 19.65537 2023.69077 AVER INTERN> 671.71678 936.92330 0.00000 377.46524 304.54331 AVER EXTERN> -1840.74035 -3709.91269 0.00000 -2548.79012 0.00000 AVER PRESS> 0.00000 -1349.12718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1092.00000 1.18748 23.32159 24.09177 3.41807 FLUC PROP> 0.23231 0.31938 22.63378 1.25213 700.61228 FLUC INTERN> 18.01582 18.48249 0.00000 13.92089 12.25718 FLUC EXTERN> 17.09731 17.99987 0.00000 9.24515 0.00000 FLUC PRESS> 0.00000 467.07486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.45128625E-04 -1.45128625E-04 E AT STEP 0 : -3738.5735 -3738.5735 CORR. COEFFICIENT : -0.13117696 -0.13117696 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 546000 1092.00000 -3759.72488 2079.70432 -5839.42919 304.80700 DYNA PROP> 20.96693 -3742.77034 2137.02269 16.95453 2220.89821 DYNA INTERN> 641.51409 923.79521 0.00000 374.27621 302.83828 DYNA EXTERN> -1819.72443 -3697.25293 0.00000 -2564.87562 0.00000 DYNA PRESS> 0.00000 -1480.59881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546000 UPDECI: Nonbond update at step 546020 UPDECI: Nonbond update at step 546040 UPDECI: Nonbond update at step 546060 UPDECI: Nonbond update at step 546080 DYNA> 546100 1092.20000 -3757.37992 2027.30378 -5784.68369 297.12703 DYNA PROP> 21.75184 -3739.29414 2087.51570 18.08577 2745.94100 DYNA INTERN> 695.66376 934.30742 0.00000 382.87246 311.77771 DYNA EXTERN> -1830.25133 -3721.22340 0.00000 -2557.83031 0.00000 DYNA PRESS> 0.00000 -1830.62733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546100 UPDECI: Nonbond update at step 546120 UPDECI: Nonbond update at step 546140 UPDECI: Nonbond update at step 546160 UPDECI: Nonbond update at step 546180 DYNA> 546200 1092.40000 -3758.31929 2054.02601 -5812.34530 301.04351 DYNA PROP> 21.40376 -3739.96145 2113.84749 18.35784 2112.34848 DYNA INTERN> 675.02452 932.31252 0.00000 385.54997 279.71855 DYNA EXTERN> -1838.36326 -3680.29972 0.00000 -2566.28788 0.00000 DYNA PRESS> 0.00000 -1408.23232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 546200 1092.40000 -3758.31929 2054.02601 -5812.34530 301.04351 DYNA PROP> 21.40376 -3736.08579 2113.84749 22.23350 2112.34848 DYNA INTERN> 675.02452 932.31252 0.00000 385.54997 279.71855 DYNA EXTERN> -1838.36326 -3680.29972 0.00000 -2566.28788 0.00000 DYNA PRESS> 0.00000 -1408.23232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546200 UPDECI: Nonbond update at step 546220 UPDECI: Nonbond update at step 546240 UPDECI: Nonbond update at step 546260 UPDECI: Nonbond update at step 546280 DYNA> 546300 1092.60000 -3760.43245 2053.80828 -5814.24073 301.01160 DYNA PROP> 21.24891 -3739.44698 2111.38213 20.98547 1609.83804 DYNA INTERN> 662.11839 906.35353 0.00000 385.16673 295.85681 DYNA EXTERN> -1814.85439 -3677.38688 0.00000 -2571.49492 0.00000 DYNA PRESS> 0.00000 -1073.22536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546300 UPDECI: Nonbond update at step 546320 UPDECI: Nonbond update at step 546340 UPDECI: Nonbond update at step 546360 UPDECI: Nonbond update at step 546380 DYNA> 546400 1092.80000 -3760.33507 2035.40916 -5795.74423 298.31498 DYNA PROP> 21.32783 -3740.34979 2093.53992 19.98528 2017.97104 DYNA INTERN> 671.62350 947.68769 0.00000 385.07275 300.87979 DYNA EXTERN> -1828.67800 -3696.21038 0.00000 -2576.11958 0.00000 DYNA PRESS> 0.00000 -1345.31403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 546400 1092.80000 -3760.33507 2035.40916 -5795.74423 298.31498 DYNA PROP> 21.32783 -3738.28374 2093.53992 22.05133 2017.97104 DYNA INTERN> 671.62350 947.68769 0.00000 385.07275 300.87979 DYNA EXTERN> -1828.67800 -3696.21038 0.00000 -2576.11958 0.00000 DYNA PRESS> 0.00000 -1345.31403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546400 UPDECI: Nonbond update at step 546420 UPDECI: Nonbond update at step 546440 UPDECI: Nonbond update at step 546460 UPDECI: Nonbond update at step 546480 DYNA> 546500 1093.00000 -3761.29569 2057.74021 -5819.03590 301.58788 DYNA PROP> 20.80394 -3739.03836 2114.61386 22.25733 2159.72392 DYNA INTERN> 624.30967 962.14973 0.00000 374.95813 300.73705 DYNA EXTERN> -1838.29271 -3678.69819 0.00000 -2564.19959 0.00000 DYNA PRESS> 0.00000 -1439.81595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546500 UPDECI: Nonbond update at step 546520 UPDECI: Nonbond update at step 546540 UPDECI: Nonbond update at step 546560 UPDECI: Nonbond update at step 546580 DYNA> 546600 1093.20000 -3757.67945 2031.95233 -5789.63178 297.80834 DYNA PROP> 21.03509 -3737.39131 2090.14245 20.28813 1846.87338 DYNA INTERN> 643.35020 957.82233 0.00000 384.30830 309.95855 DYNA EXTERN> -1833.79235 -3718.47216 0.00000 -2532.80665 0.00000 DYNA PRESS> 0.00000 -1231.24892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 546600 1093.20000 -3757.67945 2031.95233 -5789.63178 297.80834 DYNA PROP> 21.03509 -3741.87584 2090.14245 15.80361 1846.87338 DYNA INTERN> 643.35020 957.82233 0.00000 384.30830 309.95855 DYNA EXTERN> -1833.79235 -3718.47216 0.00000 -2532.80665 0.00000 DYNA PRESS> 0.00000 -1231.24892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546600 UPDECI: Nonbond update at step 546620 UPDECI: Nonbond update at step 546640 UPDECI: Nonbond update at step 546660 UPDECI: Nonbond update at step 546680 DYNA> 546700 1093.40000 -3754.74343 1993.65564 -5748.39908 292.19547 DYNA PROP> 21.53086 -3736.78252 2054.00175 17.96091 3049.47102 DYNA INTERN> 691.90617 975.22715 0.00000 382.47432 294.40288 DYNA EXTERN> -1883.85058 -3664.37994 0.00000 -2544.17907 0.00000 DYNA PRESS> 0.00000 -2032.98068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546700 UPDECI: Nonbond update at step 546720 UPDECI: Nonbond update at step 546740 UPDECI: Nonbond update at step 546760 UPDECI: Nonbond update at step 546780 DYNA> 546800 1093.60000 -3756.56933 2045.29781 -5801.86714 299.76429 DYNA PROP> 21.00935 -3736.01747 2103.29272 20.55187 1384.52329 DYNA INTERN> 612.32352 963.14150 0.00000 396.00822 321.95156 DYNA EXTERN> -1859.87011 -3703.11488 0.00000 -2532.30694 0.00000 DYNA PRESS> 0.00000 -923.01553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 546800 1093.60000 -3756.56933 2045.29781 -5801.86714 299.76429 DYNA PROP> 21.00935 -3743.83944 2103.29272 12.72989 1384.52329 DYNA INTERN> 612.32352 963.14150 0.00000 396.00822 321.95156 DYNA EXTERN> -1859.87011 -3703.11488 0.00000 -2532.30694 0.00000 DYNA PRESS> 0.00000 -923.01553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546800 UPDECI: Nonbond update at step 546820 UPDECI: Nonbond update at step 546840 UPDECI: Nonbond update at step 546860 UPDECI: Nonbond update at step 546880 DYNA> 546900 1093.80000 -3756.91250 2059.87486 -5816.78736 301.90074 DYNA PROP> 21.27851 -3736.61328 2118.62906 20.29921 2789.67423 DYNA INTERN> 676.79347 943.13164 0.00000 389.30890 310.47142 DYNA EXTERN> -1888.13071 -3715.97315 0.00000 -2532.38891 0.00000 DYNA PRESS> 0.00000 -1859.78282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 546900 UPDECI: Nonbond update at step 546920 UPDECI: Nonbond update at step 546940 UPDECI: Nonbond update at step 546960 UPDECI: Nonbond update at step 546980 DYNA> 547000 1094.00000 -3753.88109 2035.45042 -5789.33151 298.32103 DYNA PROP> 21.81702 -3736.78451 2096.76127 17.09658 961.18580 DYNA INTERN> 686.54624 950.48277 0.00000 372.66301 332.04341 DYNA EXTERN> -1862.52371 -3731.72456 0.00000 -2536.81865 0.00000 DYNA PRESS> 0.00000 -640.79054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1094.00000 -3757.87181 2045.37100 -5803.24281 299.77501 AVER PROP> 21.32331 -3738.24476 2104.26399 19.62705 2144.30198 AVER INTERN> 669.17609 943.51541 0.00000 380.30445 305.45472 AVER EXTERN> -1848.72307 -3699.42248 0.00000 -2553.54794 0.00000 AVER PRESS> 0.00000 -1429.53465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1094.00000 1.84380 24.03427 24.53424 3.52253 FLUC PROP> 0.21176 1.54891 23.42944 1.14406 811.39740 FLUC INTERN> 18.52340 22.64040 0.00000 11.34281 12.22299 FLUC EXTERN> 24.93425 16.99723 0.00000 16.54632 0.00000 FLUC PRESS> 0.00000 540.93160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.47204868E-03 4.47204868E-03 E AT STEP 0 : -3740.4830 -3740.4830 CORR. COEFFICIENT : 0.83346855 0.83346855 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 547000 1094.00000 -3753.88109 2035.45042 -5789.33151 298.32103 DYNA PROP> 21.81702 -3737.60523 2096.76127 16.27586 961.18580 DYNA INTERN> 686.54624 950.48277 0.00000 372.66301 332.04341 DYNA EXTERN> -1862.52371 -3731.72456 0.00000 -2536.81865 0.00000 DYNA PRESS> 0.00000 -640.79054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547000 UPDECI: Nonbond update at step 547020 UPDECI: Nonbond update at step 547040 UPDECI: Nonbond update at step 547060 UPDECI: Nonbond update at step 547080 DYNA> 547100 1094.20000 -3757.27209 2076.85065 -5834.12274 304.38875 DYNA PROP> 21.17904 -3736.27393 2135.26751 20.99817 1526.29544 DYNA INTERN> 641.71590 922.13233 0.00000 407.98582 311.41276 DYNA EXTERN> -1878.01271 -3694.08293 0.00000 -2545.27390 0.00000 DYNA PRESS> 0.00000 -1017.53029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547100 UPDECI: Nonbond update at step 547120 UPDECI: Nonbond update at step 547140 UPDECI: Nonbond update at step 547160 UPDECI: Nonbond update at step 547180 DYNA> 547200 1094.40000 -3755.06824 2008.90087 -5763.96910 294.42985 DYNA PROP> 21.78524 -3737.16985 2070.03355 17.89839 2136.57903 DYNA INTERN> 714.88756 970.27147 0.00000 370.02217 297.96823 DYNA EXTERN> -1855.33298 -3713.32791 0.00000 -2548.45764 0.00000 DYNA PRESS> 0.00000 -1424.38602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 547200 1094.40000 -3755.06824 2008.90087 -5763.96910 294.42985 DYNA PROP> 21.78524 -3740.60129 2070.03355 14.46694 2136.57903 DYNA INTERN> 714.88756 970.27147 0.00000 370.02217 297.96823 DYNA EXTERN> -1855.33298 -3713.32791 0.00000 -2548.45764 0.00000 DYNA PRESS> 0.00000 -1424.38602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547200 UPDECI: Nonbond update at step 547220 UPDECI: Nonbond update at step 547240 UPDECI: Nonbond update at step 547260 UPDECI: Nonbond update at step 547280 DYNA> 547300 1094.60000 -3756.77227 2083.63846 -5840.41072 305.38359 DYNA PROP> 21.16223 -3736.45910 2142.47630 20.31317 2187.59658 DYNA INTERN> 666.31652 951.78536 0.00000 362.25939 297.33193 DYNA EXTERN> -1853.76734 -3714.15498 0.00000 -2550.18159 0.00000 DYNA PRESS> 0.00000 -1458.39772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547300 UPDECI: Nonbond update at step 547320 UPDECI: Nonbond update at step 547340 UPDECI: Nonbond update at step 547360 UPDECI: Nonbond update at step 547380 DYNA> 547400 1094.80000 -3755.26360 2047.03774 -5802.30134 300.01929 DYNA PROP> 21.53140 -3736.62586 2107.40500 18.63774 1576.40671 DYNA INTERN> 673.41990 945.05477 0.00000 387.28880 305.53997 DYNA EXTERN> -1847.20649 -3722.39205 0.00000 -2544.00625 0.00000 DYNA PRESS> 0.00000 -1050.93780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 547400 1094.80000 -3755.26360 2047.03774 -5802.30134 300.01929 DYNA PROP> 21.53140 -3736.47334 2107.40500 18.79026 1576.40671 DYNA INTERN> 673.41990 945.05477 0.00000 387.28880 305.53997 DYNA EXTERN> -1847.20649 -3722.39205 0.00000 -2544.00625 0.00000 DYNA PRESS> 0.00000 -1050.93780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547400 UPDECI: Nonbond update at step 547420 UPDECI: Nonbond update at step 547440 UPDECI: Nonbond update at step 547460 UPDECI: Nonbond update at step 547480 DYNA> 547500 1095.00000 -3754.83953 2052.06897 -5806.90850 300.75669 DYNA PROP> 21.53146 -3735.77009 2111.74310 19.06944 2730.97362 DYNA INTERN> 673.22005 971.69368 0.00000 366.06915 300.46465 DYNA EXTERN> -1882.45732 -3698.92006 0.00000 -2536.97866 0.00000 DYNA PRESS> 0.00000 -1820.64908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547500 UPDECI: Nonbond update at step 547520 UPDECI: Nonbond update at step 547540 UPDECI: Nonbond update at step 547560 UPDECI: Nonbond update at step 547580 DYNA> 547600 1095.20000 -3755.79345 2049.14461 -5804.93806 300.32808 DYNA PROP> 21.08060 -3735.72360 2107.08464 20.06985 1457.99785 DYNA INTERN> 650.02184 975.12867 0.00000 386.12396 297.71714 DYNA EXTERN> -1900.46218 -3658.16118 0.00000 -2555.30632 0.00000 DYNA PRESS> 0.00000 -971.99857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 547600 1095.20000 -3755.79345 2049.14461 -5804.93806 300.32808 DYNA PROP> 21.08060 -3730.23421 2107.08464 25.55924 1457.99785 DYNA INTERN> 650.02184 975.12867 0.00000 386.12396 297.71714 DYNA EXTERN> -1900.46218 -3658.16118 0.00000 -2555.30632 0.00000 DYNA PRESS> 0.00000 -971.99857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547600 UPDECI: Nonbond update at step 547620 UPDECI: Nonbond update at step 547640 UPDECI: Nonbond update at step 547660 UPDECI: Nonbond update at step 547680 DYNA> 547700 1095.40000 -3755.60236 2045.95635 -5801.55871 299.86080 DYNA PROP> 21.33219 -3735.71231 2104.31876 19.89005 2832.16129 DYNA INTERN> 670.76175 942.25804 0.00000 365.41378 312.68158 DYNA EXTERN> -1828.22169 -3700.40653 0.00000 -2564.04563 0.00000 DYNA PRESS> 0.00000 -1888.10753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547700 UPDECI: Nonbond update at step 547720 UPDECI: Nonbond update at step 547740 UPDECI: Nonbond update at step 547760 UPDECI: Nonbond update at step 547780 DYNA> 547800 1095.60000 -3755.79765 2042.75301 -5798.55066 299.39131 DYNA PROP> 21.16671 -3736.53134 2101.59567 19.26631 2257.84342 DYNA INTERN> 662.51690 933.16028 0.00000 398.75873 297.84873 DYNA EXTERN> -1845.05863 -3666.12397 0.00000 -2579.65269 0.00000 DYNA PRESS> 0.00000 -1505.22894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 547800 1095.60000 -3755.79765 2042.75301 -5798.55066 299.39131 DYNA PROP> 21.16671 -3734.26781 2101.59567 21.52984 2257.84342 DYNA INTERN> 662.51690 933.16028 0.00000 398.75873 297.84873 DYNA EXTERN> -1845.05863 -3666.12397 0.00000 -2579.65269 0.00000 DYNA PRESS> 0.00000 -1505.22894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547800 UPDECI: Nonbond update at step 547820 UPDECI: Nonbond update at step 547840 UPDECI: Nonbond update at step 547860 UPDECI: Nonbond update at step 547880 DYNA> 547900 1095.80000 -3756.60960 2022.54368 -5779.15328 296.42938 DYNA PROP> 21.13934 -3736.64232 2080.74405 19.96728 2660.28149 DYNA INTERN> 651.41812 945.70737 0.00000 380.29365 317.09720 DYNA EXTERN> -1805.51013 -3689.72101 0.00000 -2578.43848 0.00000 DYNA PRESS> 0.00000 -1773.52099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 547900 UPDECI: Nonbond update at step 547920 UPDECI: Nonbond update at step 547940 UPDECI: Nonbond update at step 547960 UPDECI: Nonbond update at step 547980 DYNA> 548000 1096.00000 -3757.94456 2046.91039 -5804.85495 300.00063 DYNA PROP> 21.06011 -3736.74977 2104.07698 21.19480 3205.24165 DYNA INTERN> 659.14540 960.30895 0.00000 372.89364 291.18707 DYNA EXTERN> -1836.96031 -3664.20823 0.00000 -2587.22147 0.00000 DYNA PRESS> 0.00000 -2136.82777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1096.00000 -3755.94351 2050.63625 -5806.57976 300.54670 AVER PROP> 21.32587 -3736.29595 2109.56997 19.64755 2074.89603 AVER INTERN> 666.09550 949.75034 0.00000 371.67886 308.66837 AVER EXTERN> -1849.51578 -3697.87911 0.00000 -2555.37793 0.00000 AVER PRESS> 0.00000 -1383.26402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1096.00000 1.19697 24.47037 25.19153 3.58644 FLUC PROP> 0.21339 0.45857 23.88480 1.20526 768.87185 FLUC INTERN> 17.91646 21.55415 0.00000 12.67211 12.04323 FLUC EXTERN> 22.61180 22.91941 0.00000 16.16854 0.00000 FLUC PRESS> 0.00000 512.58123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.63294633E-04 3.63294633E-04 E AT STEP 0 : -3736.4778 -3736.4778 CORR. COEFFICIENT : 0.22869769 0.22869769 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 548000 1096.00000 -3757.94456 2046.91039 -5804.85495 300.00063 DYNA PROP> 21.06011 -3742.31708 2104.07698 15.62749 3205.24165 DYNA INTERN> 659.14540 960.30895 0.00000 372.89364 291.18707 DYNA EXTERN> -1836.96031 -3664.20823 0.00000 -2587.22147 0.00000 DYNA PRESS> 0.00000 -2136.82777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548000 UPDECI: Nonbond update at step 548020 UPDECI: Nonbond update at step 548040 UPDECI: Nonbond update at step 548060 UPDECI: Nonbond update at step 548080 DYNA> 548100 1096.20000 -3757.35239 2062.44093 -5819.79332 302.27683 DYNA PROP> 21.03043 -3736.51775 2120.12386 20.83464 2616.10246 DYNA INTERN> 664.65911 910.61232 0.00000 364.46216 337.82977 DYNA EXTERN> -1839.06002 -3695.09211 0.00000 -2563.20454 0.00000 DYNA PRESS> 0.00000 -1744.06831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548100 UPDECI: Nonbond update at step 548120 UPDECI: Nonbond update at step 548140 UPDECI: Nonbond update at step 548160 UPDECI: Nonbond update at step 548180 DYNA> 548200 1096.40000 -3757.01349 2063.04832 -5820.06180 302.36585 DYNA PROP> 21.32078 -3737.25749 2121.92501 19.75600 2553.71335 DYNA INTERN> 689.26048 943.37138 0.00000 374.00209 298.40246 DYNA EXTERN> -1828.18128 -3741.80152 0.00000 -2555.11543 0.00000 DYNA PRESS> 0.00000 -1702.47557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 548200 1096.40000 -3757.01349 2063.04832 -5820.06180 302.36585 DYNA PROP> 21.32078 -3742.97847 2121.92501 14.03502 2553.71335 DYNA INTERN> 689.26048 943.37138 0.00000 374.00209 298.40246 DYNA EXTERN> -1828.18128 -3741.80152 0.00000 -2555.11543 0.00000 DYNA PRESS> 0.00000 -1702.47557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548200 UPDECI: Nonbond update at step 548220 UPDECI: Nonbond update at step 548240 UPDECI: Nonbond update at step 548260 UPDECI: Nonbond update at step 548280 DYNA> 548300 1096.60000 -3757.27345 2026.56774 -5783.84119 297.01916 DYNA PROP> 21.22860 -3737.36621 2084.95050 19.90724 2632.26811 DYNA INTERN> 653.47398 971.89919 0.00000 400.56594 304.08398 DYNA EXTERN> -1854.98925 -3702.78541 0.00000 -2556.08962 0.00000 DYNA PRESS> 0.00000 -1754.84541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548300 UPDECI: Nonbond update at step 548320 UPDECI: Nonbond update at step 548340 UPDECI: Nonbond update at step 548360 UPDECI: Nonbond update at step 548380 DYNA> 548400 1096.80000 -3757.79573 2085.48336 -5843.27909 305.65399 DYNA PROP> 21.28628 -3737.03971 2143.03799 20.75602 2210.11019 DYNA INTERN> 664.29196 908.68106 0.00000 369.62818 304.11596 DYNA EXTERN> -1802.23636 -3728.86080 0.00000 -2558.89909 0.00000 DYNA PRESS> 0.00000 -1473.40679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 548400 1096.80000 -3757.79573 2085.48336 -5843.27909 305.65399 DYNA PROP> 21.28628 -3736.86797 2143.03799 20.92776 2210.11019 DYNA INTERN> 664.29196 908.68106 0.00000 369.62818 304.11596 DYNA EXTERN> -1802.23636 -3728.86080 0.00000 -2558.89909 0.00000 DYNA PRESS> 0.00000 -1473.40679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548400 UPDECI: Nonbond update at step 548420 UPDECI: Nonbond update at step 548440 UPDECI: Nonbond update at step 548460 UPDECI: Nonbond update at step 548480 DYNA> 548500 1097.00000 -3755.51481 2037.94601 -5793.46082 298.68679 DYNA PROP> 21.47259 -3736.79892 2097.47068 18.71588 1668.90709 DYNA INTERN> 670.44881 957.28570 0.00000 392.03358 323.52497 DYNA EXTERN> -1856.69885 -3719.98935 0.00000 -2560.06567 0.00000 DYNA PRESS> 0.00000 -1112.60473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548500 UPDECI: Nonbond update at step 548520 UPDECI: Nonbond update at step 548540 UPDECI: Nonbond update at step 548560 UPDECI: Nonbond update at step 548580 DYNA> 548600 1097.20000 -3755.56338 2030.16905 -5785.73244 297.54698 DYNA PROP> 21.51102 -3737.23653 2090.59960 18.32685 1536.42207 DYNA INTERN> 683.62884 924.89583 0.00000 383.99531 309.28489 DYNA EXTERN> -1801.95623 -3720.88439 0.00000 -2564.69668 0.00000 DYNA PRESS> 0.00000 -1024.28138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 548600 1097.20000 -3755.56338 2030.16905 -5785.73244 297.54698 DYNA PROP> 21.51102 -3743.85063 2090.59960 11.71275 1536.42207 DYNA INTERN> 683.62884 924.89583 0.00000 383.99531 309.28489 DYNA EXTERN> -1801.95623 -3720.88439 0.00000 -2564.69668 0.00000 DYNA PRESS> 0.00000 -1024.28138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548600 UPDECI: Nonbond update at step 548620 UPDECI: Nonbond update at step 548640 UPDECI: Nonbond update at step 548660 UPDECI: Nonbond update at step 548680 DYNA> 548700 1097.40000 -3757.58323 2077.82870 -5835.41194 304.53210 DYNA PROP> 21.27374 -3737.06970 2136.24199 20.51353 2759.23787 DYNA INTERN> 676.91621 930.12288 0.00000 341.57560 318.29752 DYNA EXTERN> -1811.28968 -3718.84772 0.00000 -2572.18676 0.00000 DYNA PRESS> 0.00000 -1839.49191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548700 UPDECI: Nonbond update at step 548720 UPDECI: Nonbond update at step 548740 UPDECI: Nonbond update at step 548760 UPDECI: Nonbond update at step 548780 DYNA> 548800 1097.60000 -3756.97368 2056.27748 -5813.25116 301.37350 DYNA PROP> 21.42852 -3737.10270 2115.43375 19.87098 1881.79406 DYNA INTERN> 684.46301 937.40428 0.00000 379.46309 298.60127 DYNA EXTERN> -1825.43836 -3712.51898 0.00000 -2575.22547 0.00000 DYNA PRESS> 0.00000 -1254.52937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 548800 1097.60000 -3756.97368 2056.27748 -5813.25116 301.37350 DYNA PROP> 21.42852 -3729.36031 2115.43375 27.61337 1881.79406 DYNA INTERN> 684.46301 937.40428 0.00000 379.46309 298.60127 DYNA EXTERN> -1825.43836 -3712.51898 0.00000 -2575.22547 0.00000 DYNA PRESS> 0.00000 -1254.52937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548800 UPDECI: Nonbond update at step 548820 UPDECI: Nonbond update at step 548840 UPDECI: Nonbond update at step 548860 UPDECI: Nonbond update at step 548880 DYNA> 548900 1097.80000 -3755.47869 2046.61288 -5802.09157 299.95703 DYNA PROP> 21.55762 -3736.69696 2106.44379 18.78173 1807.81926 DYNA INTERN> 690.53611 935.90961 0.00000 367.98253 329.59631 DYNA EXTERN> -1864.99738 -3690.69691 0.00000 -2570.42184 0.00000 DYNA PRESS> 0.00000 -1205.21284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 548900 UPDECI: Nonbond update at step 548920 UPDECI: Nonbond update at step 548940 UPDECI: Nonbond update at step 548960 UPDECI: Nonbond update at step 548980 DYNA> 549000 1098.00000 -3758.47700 2079.72320 -5838.20021 304.80976 DYNA PROP> 20.97553 -3735.85067 2136.90791 22.62633 3162.64311 DYNA INTERN> 661.78128 948.84232 0.00000 371.24854 294.36531 DYNA EXTERN> -1818.09186 -3737.28887 0.00000 -2559.05693 0.00000 DYNA PRESS> 0.00000 -2108.42874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1098.00000 -3756.55872 2045.68353 -5802.24224 299.82082 AVER PROP> 21.34185 -3736.91819 2104.60434 19.64053 2178.62937 AVER INTERN> 670.45746 943.23155 0.00000 378.97414 307.49348 AVER EXTERN> -1828.64074 -3710.31240 0.00000 -2563.44573 0.00000 AVER PRESS> 0.00000 -1452.41958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1098.00000 1.03866 24.37597 25.02688 3.57261 FLUC PROP> 0.20926 0.27003 23.80386 1.11034 667.28241 FLUC INTERN> 18.05539 19.80797 0.00000 12.68502 13.54234 FLUC EXTERN> 16.77748 20.72305 0.00000 8.62989 0.00000 FLUC PRESS> 0.00000 444.85494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.52433953E-04 3.52433953E-04 E AT STEP 0 : -3737.0946 -3737.0946 CORR. COEFFICIENT : 0.37677106 0.37677106 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 549000 1098.00000 -3758.47700 2079.72320 -5838.20021 304.80976 DYNA PROP> 20.97553 -3742.59004 2136.90791 15.88696 3162.64311 DYNA INTERN> 661.78128 948.84232 0.00000 371.24854 294.36531 DYNA EXTERN> -1818.09186 -3737.28887 0.00000 -2559.05693 0.00000 DYNA PRESS> 0.00000 -2108.42874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549000 UPDECI: Nonbond update at step 549020 UPDECI: Nonbond update at step 549040 UPDECI: Nonbond update at step 549060 UPDECI: Nonbond update at step 549080 DYNA> 549100 1098.20000 -3751.07858 2003.08488 -5754.16346 293.57745 DYNA PROP> 22.07450 -3735.29488 2066.68644 15.78370 1137.63952 DYNA INTERN> 696.18629 964.77354 0.00000 389.75000 304.41275 DYNA EXTERN> -1844.98732 -3717.84909 0.00000 -2546.44964 0.00000 DYNA PRESS> 0.00000 -758.42635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549100 UPDECI: Nonbond update at step 549120 UPDECI: Nonbond update at step 549140 UPDECI: Nonbond update at step 549160 UPDECI: Nonbond update at step 549180 DYNA> 549200 1098.40000 -3754.88520 2073.55200 -5828.43720 303.90530 DYNA PROP> 21.42200 -3734.79344 2133.65338 20.09177 1767.48559 DYNA INTERN> 651.46716 964.94121 0.00000 382.70533 299.88135 DYNA EXTERN> -1869.88502 -3714.71728 0.00000 -2542.82995 0.00000 DYNA PRESS> 0.00000 -1178.32373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 549200 1098.40000 -3754.88520 2073.55200 -5828.43720 303.90530 DYNA PROP> 21.42200 -3735.77963 2133.65338 19.10558 1767.48559 DYNA INTERN> 651.46716 964.94121 0.00000 382.70533 299.88135 DYNA EXTERN> -1869.88502 -3714.71728 0.00000 -2542.82995 0.00000 DYNA PRESS> 0.00000 -1178.32373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549200 UPDECI: Nonbond update at step 549220 UPDECI: Nonbond update at step 549240 UPDECI: Nonbond update at step 549260 UPDECI: Nonbond update at step 549280 DYNA> 549300 1098.60000 -3756.70127 2051.59077 -5808.29204 300.68660 DYNA PROP> 21.11909 -3734.81138 2110.03723 21.88989 2969.43974 DYNA INTERN> 668.97596 935.33048 0.00000 405.28640 312.51297 DYNA EXTERN> -1832.83183 -3758.45644 0.00000 -2539.10958 0.00000 DYNA PRESS> 0.00000 -1979.62650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549300 UPDECI: Nonbond update at step 549320 UPDECI: Nonbond update at step 549340 UPDECI: Nonbond update at step 549360 UPDECI: Nonbond update at step 549380 DYNA> 549400 1098.80000 -3755.05826 2046.86580 -5801.92406 299.99409 DYNA PROP> 21.28585 -3734.17700 2105.40081 20.88126 2423.08464 DYNA INTERN> 664.29189 943.59273 0.00000 375.24150 286.28616 DYNA EXTERN> -1861.80410 -3667.43762 0.00000 -2542.09463 0.00000 DYNA PRESS> 0.00000 -1615.38976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 549400 1098.80000 -3755.05826 2046.86580 -5801.92406 299.99409 DYNA PROP> 21.28585 -3737.42823 2105.40081 17.63003 2423.08464 DYNA INTERN> 664.29189 943.59273 0.00000 375.24150 286.28616 DYNA EXTERN> -1861.80410 -3667.43762 0.00000 -2542.09463 0.00000 DYNA PRESS> 0.00000 -1615.38976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549400 UPDECI: Nonbond update at step 549420 UPDECI: Nonbond update at step 549440 UPDECI: Nonbond update at step 549460 UPDECI: Nonbond update at step 549480 DYNA> 549500 1099.00000 -3754.36613 2049.40094 -5803.76706 300.36565 DYNA PROP> 21.56805 -3735.06622 2109.42499 19.29991 62.88994 DYNA INTERN> 663.15776 924.56764 0.00000 385.02532 316.04962 DYNA EXTERN> -1856.92580 -3688.03344 0.00000 -2547.60816 0.00000 DYNA PRESS> 0.00000 -41.92663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549500 UPDECI: Nonbond update at step 549520 UPDECI: Nonbond update at step 549540 UPDECI: Nonbond update at step 549560 UPDECI: Nonbond update at step 549580 DYNA> 549600 1099.20000 -3754.58780 2065.75800 -5820.34581 302.76299 DYNA PROP> 21.68133 -3734.98352 2125.37301 19.60428 2480.54206 DYNA INTERN> 701.00507 918.67651 0.00000 371.64276 306.87831 DYNA EXTERN> -1871.93866 -3692.46178 0.00000 -2554.14801 0.00000 DYNA PRESS> 0.00000 -1653.69471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 549600 1099.20000 -3754.58780 2065.75800 -5820.34581 302.76299 DYNA PROP> 21.68133 -3730.55027 2125.37301 24.03754 2480.54206 DYNA INTERN> 701.00507 918.67651 0.00000 371.64276 306.87831 DYNA EXTERN> -1871.93866 -3692.46178 0.00000 -2554.14801 0.00000 DYNA PRESS> 0.00000 -1653.69471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549600 UPDECI: Nonbond update at step 549620 UPDECI: Nonbond update at step 549640 UPDECI: Nonbond update at step 549660 UPDECI: Nonbond update at step 549680 DYNA> 549700 1099.40000 -3753.81853 2038.63123 -5792.44976 298.78721 DYNA PROP> 21.50618 -3734.32775 2098.43781 19.49078 1029.47662 DYNA INTERN> 666.65170 960.10078 0.00000 377.23883 313.68732 DYNA EXTERN> -1870.10247 -3714.55766 0.00000 -2525.46826 0.00000 DYNA PRESS> 0.00000 -686.31775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549700 UPDECI: Nonbond update at step 549720 UPDECI: Nonbond update at step 549740 UPDECI: Nonbond update at step 549760 UPDECI: Nonbond update at step 549780 DYNA> 549800 1099.60000 -3752.72655 2024.58353 -5777.31008 296.72835 DYNA PROP> 21.41839 -3734.03433 2084.93977 18.69222 1781.89448 DYNA INTERN> 675.80295 933.78515 0.00000 347.23600 319.58738 DYNA EXTERN> -1826.13262 -3702.66983 0.00000 -2524.91911 0.00000 DYNA PRESS> 0.00000 -1187.92965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 549800 1099.60000 -3752.72655 2024.58353 -5777.31008 296.72835 DYNA PROP> 21.41839 -3733.46446 2084.93977 19.26210 1781.89448 DYNA INTERN> 675.80295 933.78515 0.00000 347.23600 319.58738 DYNA EXTERN> -1826.13262 -3702.66983 0.00000 -2524.91911 0.00000 DYNA PRESS> 0.00000 -1187.92965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549800 UPDECI: Nonbond update at step 549820 UPDECI: Nonbond update at step 549840 UPDECI: Nonbond update at step 549860 UPDECI: Nonbond update at step 549880 DYNA> 549900 1099.80000 -3754.80081 2064.46120 -5819.26201 302.57292 DYNA PROP> 21.24241 -3734.05803 2123.08429 20.74278 927.31115 DYNA INTERN> 679.86030 965.24047 0.00000 362.92977 286.36488 DYNA EXTERN> -1844.14763 -3723.36517 0.00000 -2546.14462 0.00000 DYNA PRESS> 0.00000 -618.20743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 549900 UPDECI: Nonbond update at step 549920 UPDECI: Nonbond update at step 549940 UPDECI: Nonbond update at step 549960 UPDECI: Nonbond update at step 549980 DYNA> 550000 1100.00000 -3752.79350 2053.24357 -5806.03706 300.92884 DYNA PROP> 21.71084 -3733.90334 2113.79143 18.89016 1814.72430 DYNA INTERN> 702.56056 929.10298 0.00000 385.40982 297.73248 DYNA EXTERN> -1869.40961 -3717.46388 0.00000 -2533.96942 0.00000 DYNA PRESS> 0.00000 -1209.81620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1100.00000 -3754.53469 2049.02735 -5803.56204 300.31090 AVER PROP> 21.46687 -3734.64674 2108.70315 19.88795 2033.80670 AVER INTERN> 677.13787 941.33607 0.00000 376.30775 310.23371 AVER EXTERN> -1853.75441 -3712.77381 0.00000 -2542.04923 0.00000 AVER PRESS> 0.00000 -1355.87114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1100.00000 1.18454 24.12512 24.80341 3.53584 FLUC PROP> 0.21554 0.51797 23.52322 1.14874 792.12527 FLUC INTERN> 16.97792 20.39849 0.00000 11.90395 13.12566 FLUC EXTERN> 18.80543 18.93019 0.00000 9.53239 0.00000 FLUC PRESS> 0.00000 528.08351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29229551E-03 1.29229551E-03 E AT STEP 0 : -3735.2935 -3735.2935 CORR. COEFFICIENT : 0.72022414 0.72022414 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 550000 1100.00000 -3752.79350 2053.24357 -5806.03706 300.92884 DYNA PROP> 21.71084 -3738.69200 2113.79143 14.10149 1814.72430 DYNA INTERN> 702.56056 929.10298 0.00000 385.40982 297.73248 DYNA EXTERN> -1869.40961 -3717.46388 0.00000 -2533.96942 0.00000 DYNA PRESS> 0.00000 -1209.81620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550000 UPDECI: Nonbond update at step 550020 UPDECI: Nonbond update at step 550040 UPDECI: Nonbond update at step 550060 UPDECI: Nonbond update at step 550080 DYNA> 550100 1100.20000 -3754.63126 2052.07268 -5806.70393 300.75723 DYNA PROP> 21.40411 -3734.38184 2111.48122 20.24941 2158.70404 DYNA INTERN> 671.46218 951.33020 0.00000 383.13220 310.67054 DYNA EXTERN> -1865.23156 -3712.85809 0.00000 -2545.20940 0.00000 DYNA PRESS> 0.00000 -1439.13602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550100 UPDECI: Nonbond update at step 550120 UPDECI: Nonbond update at step 550140 UPDECI: Nonbond update at step 550160 UPDECI: Nonbond update at step 550180 DYNA> 550200 1100.40000 -3754.94419 2048.69263 -5803.63682 300.26184 DYNA PROP> 21.51062 -3734.39003 2108.00677 20.55417 1346.97832 DYNA INTERN> 667.35233 958.00392 0.00000 356.76098 304.36115 DYNA EXTERN> -1830.56144 -3715.58652 0.00000 -2543.96725 0.00000 DYNA PRESS> 0.00000 -897.98555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 550200 1100.40000 -3754.94419 2048.69263 -5803.63682 300.26184 DYNA PROP> 21.51062 -3740.20920 2108.00677 14.73499 1346.97832 DYNA INTERN> 667.35233 958.00392 0.00000 356.76098 304.36115 DYNA EXTERN> -1830.56144 -3715.58652 0.00000 -2543.96725 0.00000 DYNA PRESS> 0.00000 -897.98555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550200 UPDECI: Nonbond update at step 550220 UPDECI: Nonbond update at step 550240 UPDECI: Nonbond update at step 550260 UPDECI: Nonbond update at step 550280 DYNA> 550300 1100.60000 -3752.61810 2046.22358 -5798.84168 299.89997 DYNA PROP> 21.67424 -3733.34160 2106.39153 19.27650 1864.72202 DYNA INTERN> 723.57618 919.37177 0.00000 353.12770 290.39295 DYNA EXTERN> -1864.32939 -3682.41938 0.00000 -2538.56150 0.00000 DYNA PRESS> 0.00000 -1243.14801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550300 UPDECI: Nonbond update at step 550320 UPDECI: Nonbond update at step 550340 UPDECI: Nonbond update at step 550360 UPDECI: Nonbond update at step 550380 DYNA> 550400 1100.80000 -3752.80373 2041.45954 -5794.26327 299.20174 DYNA PROP> 21.44558 -3732.83032 2100.56680 19.97341 673.87882 DYNA INTERN> 671.91157 917.75091 0.00000 397.91314 326.34599 DYNA EXTERN> -1836.28672 -3735.46815 0.00000 -2536.43001 0.00000 DYNA PRESS> 0.00000 -449.25255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 550400 1100.80000 -3752.80373 2041.45954 -5794.26327 299.20174 DYNA PROP> 21.44558 -3726.58293 2100.56680 26.22080 673.87882 DYNA INTERN> 671.91157 917.75091 0.00000 397.91314 326.34599 DYNA EXTERN> -1836.28672 -3735.46815 0.00000 -2536.43001 0.00000 DYNA PRESS> 0.00000 -449.25255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550400 UPDECI: Nonbond update at step 550420 UPDECI: Nonbond update at step 550440 UPDECI: Nonbond update at step 550460 UPDECI: Nonbond update at step 550480 DYNA> 550500 1101.00000 -3753.10689 2048.46999 -5801.57688 300.22921 DYNA PROP> 21.49599 -3733.02539 2107.75458 20.08150 1414.78986 DYNA INTERN> 669.30879 940.30635 0.00000 390.95503 282.47652 DYNA EXTERN> -1834.28265 -3692.07535 0.00000 -2558.26556 0.00000 DYNA PRESS> 0.00000 -943.19324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550500 UPDECI: Nonbond update at step 550520 UPDECI: Nonbond update at step 550540 UPDECI: Nonbond update at step 550560 UPDECI: Nonbond update at step 550580 DYNA> 550600 1101.20000 -3752.31203 2041.33362 -5793.64565 299.18328 DYNA PROP> 21.51674 -3733.15586 2101.14619 19.15617 1394.57477 DYNA INTERN> 664.53092 919.47539 0.00000 384.24851 308.74597 DYNA EXTERN> -1837.79219 -3684.64283 0.00000 -2548.21143 0.00000 DYNA PRESS> 0.00000 -929.71651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 550600 1101.20000 -3752.31203 2041.33362 -5793.64565 299.18328 DYNA PROP> 21.51674 -3736.95610 2101.14619 15.35592 1394.57477 DYNA INTERN> 664.53092 919.47539 0.00000 384.24851 308.74597 DYNA EXTERN> -1837.79219 -3684.64283 0.00000 -2548.21143 0.00000 DYNA PRESS> 0.00000 -929.71651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550600 UPDECI: Nonbond update at step 550620 UPDECI: Nonbond update at step 550640 UPDECI: Nonbond update at step 550660 UPDECI: Nonbond update at step 550680 DYNA> 550700 1101.40000 -3752.56789 2044.35344 -5796.92132 299.62588 DYNA PROP> 21.51856 -3732.64548 2104.00517 19.92240 1383.85154 DYNA INTERN> 674.85559 916.16946 0.00000 408.42319 292.44823 DYNA EXTERN> -1851.45862 -3700.52865 0.00000 -2536.83054 0.00000 DYNA PRESS> 0.00000 -922.56769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550700 UPDECI: Nonbond update at step 550720 UPDECI: Nonbond update at step 550740 UPDECI: Nonbond update at step 550760 UPDECI: Nonbond update at step 550780 DYNA> 550800 1101.60000 -3752.80235 2071.09505 -5823.89739 303.54520 DYNA PROP> 21.59711 -3733.20187 2131.20888 19.60048 2719.34440 DYNA INTERN> 674.92003 946.85535 0.00000 370.82855 284.22183 DYNA EXTERN> -1851.92712 -3706.19719 0.00000 -2542.59883 0.00000 DYNA PRESS> 0.00000 -1812.89627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 550800 1101.60000 -3752.80235 2071.09505 -5823.89739 303.54520 DYNA PROP> 21.59711 -3729.66659 2131.20888 23.13576 2719.34440 DYNA INTERN> 674.92003 946.85535 0.00000 370.82855 284.22183 DYNA EXTERN> -1851.92712 -3706.19719 0.00000 -2542.59883 0.00000 DYNA PRESS> 0.00000 -1812.89627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550800 UPDECI: Nonbond update at step 550820 UPDECI: Nonbond update at step 550840 UPDECI: Nonbond update at step 550860 UPDECI: Nonbond update at step 550880 DYNA> 550900 1101.80000 -3753.39125 2016.43869 -5769.82994 295.53462 DYNA PROP> 21.58687 -3733.54303 2076.40827 19.84823 2396.46885 DYNA INTERN> 682.78195 947.12978 0.00000 385.57613 316.51978 DYNA EXTERN> -1852.71398 -3699.28705 0.00000 -2549.83656 0.00000 DYNA PRESS> 0.00000 -1597.64590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 550900 UPDECI: Nonbond update at step 550920 UPDECI: Nonbond update at step 550940 UPDECI: Nonbond update at step 550960 UPDECI: Nonbond update at step 550980 DYNA> 551000 1102.00000 -3749.78369 2006.67557 -5756.45926 294.10371 DYNA PROP> 21.97684 -3732.70133 2069.21751 17.08236 2376.38516 DYNA INTERN> 706.82601 932.21098 0.00000 381.48950 303.53223 DYNA EXTERN> -1866.43930 -3675.45971 0.00000 -2538.61897 0.00000 DYNA PRESS> 0.00000 -1584.25677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1102.00000 -3753.24045 2045.14000 -5798.38045 299.74116 AVER PROP> 21.50258 -3733.35254 2104.80420 19.88791 2129.43734 AVER INTERN> 683.10987 937.12503 0.00000 379.60009 308.37157 AVER EXTERN> -1856.75551 -3705.60912 0.00000 -2544.22238 0.00000 AVER PRESS> 0.00000 -1419.62489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1102.00000 1.31000 24.92647 25.74661 3.65329 FLUC PROP> 0.23478 0.59772 24.15978 1.27863 690.20831 FLUC INTERN> 18.13650 20.83756 0.00000 12.25408 12.28699 FLUC EXTERN> 18.66523 19.45147 0.00000 7.39635 0.00000 FLUC PRESS> 0.00000 460.13887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.34718779E-03 1.34718779E-03 E AT STEP 0 : -3734.0268 -3734.0268 CORR. COEFFICIENT : 0.65064139 0.65064139 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 551000 1102.00000 -3749.78369 2006.67557 -5756.45926 294.10371 DYNA PROP> 21.97684 -3730.49230 2069.21751 19.29139 2376.38516 DYNA INTERN> 706.82601 932.21098 0.00000 381.48950 303.53223 DYNA EXTERN> -1866.43930 -3675.45971 0.00000 -2538.61897 0.00000 DYNA PRESS> 0.00000 -1584.25677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551000 UPDECI: Nonbond update at step 551020 UPDECI: Nonbond update at step 551040 UPDECI: Nonbond update at step 551060 UPDECI: Nonbond update at step 551080 DYNA> 551100 1102.20000 -3752.60055 2041.00230 -5793.60285 299.13472 DYNA PROP> 21.60742 -3732.57722 2101.07187 20.02333 1940.90954 DYNA INTERN> 653.60430 975.63972 0.00000 370.59874 310.98659 DYNA EXTERN> -1844.69860 -3722.76443 0.00000 -2536.96918 0.00000 DYNA PRESS> 0.00000 -1293.93969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551100 UPDECI: Nonbond update at step 551120 UPDECI: Nonbond update at step 551140 UPDECI: Nonbond update at step 551160 UPDECI: Nonbond update at step 551180 DYNA> 551200 1102.40000 -3752.03265 2062.88408 -5814.91673 302.34178 DYNA PROP> 21.65880 -3733.68938 2124.21815 18.34327 3041.41179 DYNA INTERN> 680.26141 930.43524 0.00000 376.17886 312.93854 DYNA EXTERN> -1837.60998 -3732.41439 0.00000 -2544.70641 0.00000 DYNA PRESS> 0.00000 -2027.60786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 551200 1102.40000 -3752.03265 2062.88408 -5814.91673 302.34178 DYNA PROP> 21.65880 -3733.78685 2124.21815 18.24580 3041.41179 DYNA INTERN> 680.26141 930.43524 0.00000 376.17886 312.93854 DYNA EXTERN> -1837.60998 -3732.41439 0.00000 -2544.70641 0.00000 DYNA PRESS> 0.00000 -2027.60786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551200 UPDECI: Nonbond update at step 551220 UPDECI: Nonbond update at step 551240 UPDECI: Nonbond update at step 551260 UPDECI: Nonbond update at step 551280 DYNA> 551300 1102.60000 -3752.78534 2027.10648 -5779.89182 297.09812 DYNA PROP> 21.43072 -3733.27107 2087.56419 19.51427 2207.53442 DYNA INTERN> 660.05692 984.85973 0.00000 381.45630 317.99984 DYNA EXTERN> -1869.68283 -3713.83748 0.00000 -2540.74430 0.00000 DYNA PRESS> 0.00000 -1471.68961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551300 UPDECI: Nonbond update at step 551320 UPDECI: Nonbond update at step 551340 UPDECI: Nonbond update at step 551360 UPDECI: Nonbond update at step 551380 DYNA> 551400 1102.80000 -3752.03372 2031.66229 -5783.69601 297.76583 DYNA PROP> 21.93804 -3733.19111 2092.95050 18.84261 2868.49216 DYNA INTERN> 704.31292 922.43747 0.00000 369.97850 315.15974 DYNA EXTERN> -1848.49172 -3713.76417 0.00000 -2533.32875 0.00000 DYNA PRESS> 0.00000 -1912.32811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 551400 1102.80000 -3752.03372 2031.66229 -5783.69601 297.76583 DYNA PROP> 21.93804 -3735.66524 2092.95050 16.36848 2868.49216 DYNA INTERN> 704.31292 922.43747 0.00000 369.97850 315.15974 DYNA EXTERN> -1848.49172 -3713.76417 0.00000 -2533.32875 0.00000 DYNA PRESS> 0.00000 -1912.32811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551400 UPDECI: Nonbond update at step 551420 UPDECI: Nonbond update at step 551440 UPDECI: Nonbond update at step 551460 UPDECI: Nonbond update at step 551480 DYNA> 551500 1103.00000 -3753.30531 2120.69403 -5873.99934 310.81456 DYNA PROP> 21.12153 -3731.91494 2179.51257 21.39037 2578.09533 DYNA INTERN> 667.01581 925.64320 0.00000 370.66588 295.85044 DYNA EXTERN> -1874.17790 -3721.17992 0.00000 -2537.81685 0.00000 DYNA PRESS> 0.00000 -1718.73022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551500 UPDECI: Nonbond update at step 551520 UPDECI: Nonbond update at step 551540 UPDECI: Nonbond update at step 551560 UPDECI: Nonbond update at step 551580 DYNA> 551600 1103.20000 -3751.83485 2054.81706 -5806.65191 301.15945 DYNA PROP> 21.53326 -3732.25177 2115.26529 19.58308 2326.96190 DYNA INTERN> 678.66422 925.58310 0.00000 378.77042 312.16663 DYNA EXTERN> -1861.04120 -3710.72182 0.00000 -2530.07325 0.00000 DYNA PRESS> 0.00000 -1551.30794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 551600 1103.20000 -3751.83485 2054.81706 -5806.65191 301.15945 DYNA PROP> 21.53326 -3735.89622 2115.26529 15.93863 2326.96190 DYNA INTERN> 678.66422 925.58310 0.00000 378.77042 312.16663 DYNA EXTERN> -1861.04120 -3710.72182 0.00000 -2530.07325 0.00000 DYNA PRESS> 0.00000 -1551.30794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551600 UPDECI: Nonbond update at step 551620 UPDECI: Nonbond update at step 551640 UPDECI: Nonbond update at step 551660 UPDECI: Nonbond update at step 551680 DYNA> 551700 1103.40000 -3754.18568 2084.17600 -5838.36168 305.46238 DYNA PROP> 21.47614 -3732.79973 2143.13277 21.38595 2689.89066 DYNA INTERN> 680.40178 911.84168 0.00000 398.82258 295.04256 DYNA EXTERN> -1852.77678 -3728.92167 0.00000 -2542.77182 0.00000 DYNA PRESS> 0.00000 -1793.26044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551700 UPDECI: Nonbond update at step 551720 UPDECI: Nonbond update at step 551740 UPDECI: Nonbond update at step 551760 UPDECI: Nonbond update at step 551780 DYNA> 551800 1103.60000 -3753.68485 2048.43675 -5802.12160 300.22434 DYNA PROP> 21.68927 -3734.49809 2109.46358 19.18676 1609.08527 DYNA INTERN> 693.61862 947.38995 0.00000 389.56289 307.89732 DYNA EXTERN> -1833.13671 -3763.89479 0.00000 -2543.55888 0.00000 DYNA PRESS> 0.00000 -1072.72351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 551800 1103.60000 -3753.68485 2048.43675 -5802.12160 300.22434 DYNA PROP> 21.68927 -3745.95807 2109.46358 7.72679 1609.08527 DYNA INTERN> 693.61862 947.38995 0.00000 389.56289 307.89732 DYNA EXTERN> -1833.13671 -3763.89479 0.00000 -2543.55888 0.00000 DYNA PRESS> 0.00000 -1072.72351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551800 UPDECI: Nonbond update at step 551820 UPDECI: Nonbond update at step 551840 UPDECI: Nonbond update at step 551860 UPDECI: Nonbond update at step 551880 DYNA> 551900 1103.80000 -3752.64641 2009.15941 -5761.80581 294.46775 DYNA PROP> 21.72427 -3734.12854 2070.70328 18.51786 2981.51357 DYNA INTERN> 701.08941 969.71850 0.00000 352.14193 303.11433 DYNA EXTERN> -1841.06388 -3694.81334 0.00000 -2551.99277 0.00000 DYNA PRESS> 0.00000 -1987.67571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 551900 UPDECI: Nonbond update at step 551920 UPDECI: Nonbond update at step 551940 UPDECI: Nonbond update at step 551960 UPDECI: Nonbond update at step 551980 DYNA> 552000 1104.00000 -3752.76954 2035.52180 -5788.29133 298.33149 DYNA PROP> 21.75720 -3733.65481 2096.35199 19.11473 2370.79267 DYNA INTERN> 680.54636 984.07040 0.00000 384.89261 289.20362 DYNA EXTERN> -1835.43169 -3730.20877 0.00000 -2561.36386 0.00000 DYNA PRESS> 0.00000 -1580.52845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1104.00000 -3753.09016 2047.77753 -5800.86768 300.12772 AVER PROP> 21.54453 -3733.06338 2107.84653 20.02678 2104.29450 AVER INTERN> 680.86623 944.33351 0.00000 375.73983 304.68872 AVER EXTERN> -1845.40553 -3721.27167 0.00000 -2539.81877 0.00000 AVER PRESS> 0.00000 -1402.86300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1104.00000 1.50672 27.63735 28.40941 4.05060 FLUC PROP> 0.26546 0.71151 26.86377 1.47291 800.16410 FLUC INTERN> 19.23147 20.97915 0.00000 12.36759 12.34782 FLUC EXTERN> 19.97733 18.62158 0.00000 8.92783 0.00000 FLUC PRESS> 0.00000 533.44274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.57740071E-04 -9.57740071E-04 E AT STEP 0 : -3732.5840 -3732.5840 CORR. COEFFICIENT : -0.38857496 -0.38857496 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 552000 1104.00000 -3752.76954 2035.52180 -5788.29133 298.33149 DYNA PROP> 21.75720 -3727.41679 2096.35199 25.35275 2370.79267 DYNA INTERN> 680.54636 984.07040 0.00000 384.89261 289.20362 DYNA EXTERN> -1835.43169 -3730.20877 0.00000 -2561.36386 0.00000 DYNA PRESS> 0.00000 -1580.52845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552000 UPDECI: Nonbond update at step 552020 UPDECI: Nonbond update at step 552040 UPDECI: Nonbond update at step 552060 UPDECI: Nonbond update at step 552080 DYNA> 552100 1104.20000 -3754.57574 2070.32120 -5824.89695 303.43178 DYNA PROP> 21.19740 -3732.76394 2128.32085 21.81180 1518.93875 DYNA INTERN> 662.74242 918.58913 0.00000 394.45783 301.97931 DYNA EXTERN> -1842.75554 -3707.82904 0.00000 -2552.08105 0.00000 DYNA PRESS> 0.00000 -1012.62583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552100 UPDECI: Nonbond update at step 552120 UPDECI: Nonbond update at step 552140 UPDECI: Nonbond update at step 552160 UPDECI: Nonbond update at step 552180 DYNA> 552200 1104.40000 -3752.68186 2057.73395 -5810.41580 301.58696 DYNA PROP> 21.22464 -3732.26996 2116.77266 20.41190 2616.72430 DYNA INTERN> 644.60953 973.78301 0.00000 376.91842 321.59015 DYNA EXTERN> -1853.37090 -3729.77510 0.00000 -2544.17091 0.00000 DYNA PRESS> 0.00000 -1744.48287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 552200 1104.40000 -3752.68186 2057.73395 -5810.41580 301.58696 DYNA PROP> 21.22464 -3732.07783 2116.77266 20.60403 2616.72430 DYNA INTERN> 644.60953 973.78301 0.00000 376.91842 321.59015 DYNA EXTERN> -1853.37090 -3729.77510 0.00000 -2544.17091 0.00000 DYNA PRESS> 0.00000 -1744.48287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552200 UPDECI: Nonbond update at step 552220 UPDECI: Nonbond update at step 552240 UPDECI: Nonbond update at step 552260 UPDECI: Nonbond update at step 552280 DYNA> 552300 1104.60000 -3752.49021 2039.41188 -5791.90209 298.90163 DYNA PROP> 21.46468 -3732.64777 2098.71007 19.84244 1263.42196 DYNA INTERN> 656.23647 967.34100 0.00000 403.04553 284.30105 DYNA EXTERN> -1821.38943 -3741.48855 0.00000 -2539.94816 0.00000 DYNA PRESS> 0.00000 -842.28130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552300 UPDECI: Nonbond update at step 552320 UPDECI: Nonbond update at step 552340 UPDECI: Nonbond update at step 552360 UPDECI: Nonbond update at step 552380 DYNA> 552400 1104.80000 -3753.46508 2069.10372 -5822.56880 303.25334 DYNA PROP> 21.47544 -3733.36097 2128.13795 20.10411 2779.60688 DYNA INTERN> 698.57360 902.81254 0.00000 406.86242 300.20421 DYNA EXTERN> -1912.44357 -3662.13624 0.00000 -2556.44175 0.00000 DYNA PRESS> 0.00000 -1853.07126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 552400 1104.80000 -3753.46508 2069.10372 -5822.56880 303.25334 DYNA PROP> 21.47544 -3728.45403 2128.13795 25.01104 2779.60688 DYNA INTERN> 698.57360 902.81254 0.00000 406.86242 300.20421 DYNA EXTERN> -1912.44357 -3662.13624 0.00000 -2556.44175 0.00000 DYNA PRESS> 0.00000 -1853.07126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552400 UPDECI: Nonbond update at step 552420 UPDECI: Nonbond update at step 552440 UPDECI: Nonbond update at step 552460 UPDECI: Nonbond update at step 552480 DYNA> 552500 1105.00000 -3752.32608 2035.37124 -5787.69732 298.30942 DYNA PROP> 21.27324 -3731.96004 2094.33947 20.36604 1451.25203 DYNA INTERN> 698.38647 951.84169 0.00000 391.97274 288.87249 DYNA EXTERN> -1874.90602 -3710.48688 0.00000 -2533.37780 0.00000 DYNA PRESS> 0.00000 -967.50136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552500 UPDECI: Nonbond update at step 552520 UPDECI: Nonbond update at step 552540 UPDECI: Nonbond update at step 552560 UPDECI: Nonbond update at step 552580 DYNA> 552600 1105.20000 -3750.01353 2027.61771 -5777.63124 297.17304 DYNA PROP> 21.61550 -3731.45445 2088.00590 18.55908 1917.01538 DYNA INTERN> 684.69802 941.56188 0.00000 398.86922 324.13428 DYNA EXTERN> -1894.04157 -3700.73291 0.00000 -2532.12016 0.00000 DYNA PRESS> 0.00000 -1278.01025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 552600 1105.20000 -3750.01353 2027.61771 -5777.63124 297.17304 DYNA PROP> 21.61550 -3729.74871 2088.00590 20.26482 1917.01538 DYNA INTERN> 684.69802 941.56188 0.00000 398.86922 324.13428 DYNA EXTERN> -1894.04157 -3700.73291 0.00000 -2532.12016 0.00000 DYNA PRESS> 0.00000 -1278.01025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552600 UPDECI: Nonbond update at step 552620 UPDECI: Nonbond update at step 552640 UPDECI: Nonbond update at step 552660 UPDECI: Nonbond update at step 552680 DYNA> 552700 1105.40000 -3749.09021 2024.96149 -5774.05170 296.78374 DYNA PROP> 21.76059 -3730.42321 2085.62557 18.66700 520.44577 DYNA INTERN> 681.09009 957.27508 0.00000 395.71087 301.83543 DYNA EXTERN> -1845.42643 -3749.36814 0.00000 -2515.16861 0.00000 DYNA PRESS> 0.00000 -346.96385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552700 UPDECI: Nonbond update at step 552720 UPDECI: Nonbond update at step 552740 UPDECI: Nonbond update at step 552760 UPDECI: Nonbond update at step 552780 DYNA> 552800 1105.60000 -3748.07356 2047.64866 -5795.72222 300.10883 DYNA PROP> 21.78943 -3730.71580 2109.49765 17.35776 3095.97340 DYNA INTERN> 701.12671 951.01373 0.00000 395.31003 306.08186 DYNA EXTERN> -1895.52952 -3722.24544 0.00000 -2531.47957 0.00000 DYNA PRESS> 0.00000 -2063.98227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 552800 1105.60000 -3748.07356 2047.64866 -5795.72222 300.10883 DYNA PROP> 21.78943 -3723.35581 2109.49765 24.71775 3095.97340 DYNA INTERN> 701.12671 951.01373 0.00000 395.31003 306.08186 DYNA EXTERN> -1895.52952 -3722.24544 0.00000 -2531.47957 0.00000 DYNA PRESS> 0.00000 -2063.98227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552800 UPDECI: Nonbond update at step 552820 UPDECI: Nonbond update at step 552840 UPDECI: Nonbond update at step 552860 UPDECI: Nonbond update at step 552880 DYNA> 552900 1105.80000 -3750.17022 2065.27633 -5815.44655 302.69239 DYNA PROP> 21.25792 -3729.56656 2123.92038 20.60366 2796.17351 DYNA INTERN> 660.58891 930.24776 0.00000 384.02044 296.83321 DYNA EXTERN> -1845.44385 -3711.09651 0.00000 -2530.59650 0.00000 DYNA PRESS> 0.00000 -1864.11567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 552900 UPDECI: Nonbond update at step 552920 UPDECI: Nonbond update at step 552940 UPDECI: Nonbond update at step 552960 UPDECI: Nonbond update at step 552980 DYNA> 553000 1106.00000 -3750.62155 2066.94559 -5817.56715 302.93704 DYNA PROP> 21.06214 -3729.46993 2124.34382 21.15163 1464.71600 DYNA INTERN> 662.25266 936.39330 0.00000 401.37230 316.11628 DYNA EXTERN> -1885.62675 -3709.66382 0.00000 -2538.41112 0.00000 DYNA PRESS> 0.00000 -976.47733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1106.00000 -3751.48300 2046.80221 -5798.28521 299.98477 AVER PROP> 21.44335 -3731.65742 2106.28530 19.82558 2146.74757 AVER INTERN> 676.12683 950.62353 0.00000 389.61366 303.39230 AVER EXTERN> -1862.45617 -3716.65898 0.00000 -2538.92638 0.00000 AVER PRESS> 0.00000 -1431.16505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1106.00000 1.68090 25.00142 25.64716 3.66427 FLUC PROP> 0.22721 1.23419 24.32614 1.19914 690.32464 FLUC INTERN> 18.15585 20.76694 0.00000 14.27628 13.34694 FLUC EXTERN> 24.30790 21.93142 0.00000 11.08910 0.00000 FLUC PRESS> 0.00000 460.21642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.88999696E-03 3.88999696E-03 E AT STEP 0 : -3733.6044 -3733.6044 CORR. COEFFICIENT : 0.90986030 0.90986030 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 553000 1106.00000 -3750.62155 2066.94559 -5817.56715 302.93704 DYNA PROP> 21.06214 -3734.04908 2124.34382 16.57247 1464.71600 DYNA INTERN> 662.25266 936.39330 0.00000 401.37230 316.11628 DYNA EXTERN> -1885.62675 -3709.66382 0.00000 -2538.41112 0.00000 DYNA PRESS> 0.00000 -976.47733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553000 UPDECI: Nonbond update at step 553020 UPDECI: Nonbond update at step 553040 UPDECI: Nonbond update at step 553060 UPDECI: Nonbond update at step 553080 DYNA> 553100 1106.20000 -3748.93948 2043.81897 -5792.75845 299.54754 DYNA PROP> 21.35985 -3729.41507 2102.83415 19.52441 1670.61100 DYNA INTERN> 674.81320 951.81681 0.00000 387.48060 282.75358 DYNA EXTERN> -1861.55942 -3695.49237 0.00000 -2532.57084 0.00000 DYNA PRESS> 0.00000 -1113.74067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553100 UPDECI: Nonbond update at step 553120 UPDECI: Nonbond update at step 553140 UPDECI: Nonbond update at step 553160 UPDECI: Nonbond update at step 553180 DYNA> 553200 1106.40000 -3751.46597 2088.76061 -5840.22658 306.13431 DYNA PROP> 21.13371 -3729.79811 2145.91987 21.66786 1432.52936 DYNA INTERN> 655.61953 952.09844 0.00000 368.28838 301.23030 DYNA EXTERN> -1895.71917 -3694.77302 0.00000 -2526.97103 0.00000 DYNA PRESS> 0.00000 -955.01957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 553200 1106.40000 -3751.46597 2088.76061 -5840.22658 306.13431 DYNA PROP> 21.13371 -3737.39700 2145.91987 14.06897 1432.52936 DYNA INTERN> 655.61953 952.09844 0.00000 368.28838 301.23030 DYNA EXTERN> -1895.71917 -3694.77302 0.00000 -2526.97103 0.00000 DYNA PRESS> 0.00000 -955.01957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553200 UPDECI: Nonbond update at step 553220 UPDECI: Nonbond update at step 553240 UPDECI: Nonbond update at step 553260 UPDECI: Nonbond update at step 553280 DYNA> 553300 1106.60000 -3748.23562 2020.72525 -5768.96087 296.16287 DYNA PROP> 21.27991 -3729.19654 2079.71211 19.03908 2583.53118 DYNA INTERN> 675.72290 942.30752 0.00000 408.07813 322.81835 DYNA EXTERN> -1879.96873 -3723.83975 0.00000 -2514.07929 0.00000 DYNA PRESS> 0.00000 -1722.35412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553300 UPDECI: Nonbond update at step 553320 UPDECI: Nonbond update at step 553340 UPDECI: Nonbond update at step 553360 UPDECI: Nonbond update at step 553380 DYNA> 553400 1106.80000 -3747.63919 2027.58430 -5775.22349 297.16815 DYNA PROP> 21.27402 -3728.25482 2086.16327 19.38437 2652.03472 DYNA INTERN> 673.04725 931.47539 0.00000 399.91592 309.40352 DYNA EXTERN> -1883.72279 -3702.11779 0.00000 -2503.22497 0.00000 DYNA PRESS> 0.00000 -1768.02315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 553400 1106.80000 -3747.63919 2027.58430 -5775.22349 297.16815 DYNA PROP> 21.27402 -3729.58435 2086.16327 18.05483 2652.03472 DYNA INTERN> 673.04725 931.47539 0.00000 399.91592 309.40352 DYNA EXTERN> -1883.72279 -3702.11779 0.00000 -2503.22497 0.00000 DYNA PRESS> 0.00000 -1768.02315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553400 UPDECI: Nonbond update at step 553420 UPDECI: Nonbond update at step 553440 UPDECI: Nonbond update at step 553460 UPDECI: Nonbond update at step 553480 DYNA> 553500 1107.00000 -3748.46453 2063.84533 -5812.30986 302.48266 DYNA PROP> 21.26780 -3727.84836 2121.45115 20.61616 2591.47287 DYNA INTERN> 670.54701 942.07679 0.00000 395.51347 304.24611 DYNA EXTERN> -1886.77681 -3739.20638 0.00000 -2498.71004 0.00000 DYNA PRESS> 0.00000 -1727.64858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553500 UPDECI: Nonbond update at step 553520 UPDECI: Nonbond update at step 553540 UPDECI: Nonbond update at step 553560 UPDECI: Nonbond update at step 553580 DYNA> 553600 1107.20000 -3748.62848 2042.44604 -5791.07453 299.34632 DYNA PROP> 20.96124 -3728.39920 2100.45116 20.22929 816.96884 DYNA INTERN> 634.06036 982.78820 0.00000 384.77015 302.99466 DYNA EXTERN> -1891.38474 -3693.30736 0.00000 -2510.99580 0.00000 DYNA PRESS> 0.00000 -544.64589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 553600 1107.20000 -3748.62848 2042.44604 -5791.07453 299.34632 DYNA PROP> 20.96124 -3729.63235 2100.45116 18.99614 816.96884 DYNA INTERN> 634.06036 982.78820 0.00000 384.77015 302.99466 DYNA EXTERN> -1891.38474 -3693.30736 0.00000 -2510.99580 0.00000 DYNA PRESS> 0.00000 -544.64589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553600 UPDECI: Nonbond update at step 553620 UPDECI: Nonbond update at step 553640 UPDECI: Nonbond update at step 553660 UPDECI: Nonbond update at step 553680 DYNA> 553700 1107.40000 -3748.53928 2023.40067 -5771.93995 296.55498 DYNA PROP> 21.46756 -3729.27765 2082.80183 19.26163 2198.14395 DYNA INTERN> 688.01482 928.73161 0.00000 391.46061 304.06616 DYNA EXTERN> -1860.08700 -3691.15732 0.00000 -2532.96883 0.00000 DYNA PRESS> 0.00000 -1465.42930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553700 UPDECI: Nonbond update at step 553720 UPDECI: Nonbond update at step 553740 UPDECI: Nonbond update at step 553760 UPDECI: Nonbond update at step 553780 DYNA> 553800 1107.60000 -3749.27363 2063.49291 -5812.76654 302.43101 DYNA PROP> 21.49015 -3729.33401 2122.68401 19.93962 3120.54286 DYNA INTERN> 689.48455 935.51980 0.00000 371.08574 303.50981 DYNA EXTERN> -1867.09886 -3708.38098 0.00000 -2536.88660 0.00000 DYNA PRESS> 0.00000 -2080.36191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 553800 1107.60000 -3749.27363 2063.49291 -5812.76654 302.43101 DYNA PROP> 21.49015 -3731.83603 2122.68401 17.43760 3120.54286 DYNA INTERN> 689.48455 935.51980 0.00000 371.08574 303.50981 DYNA EXTERN> -1867.09886 -3708.38098 0.00000 -2536.88660 0.00000 DYNA PRESS> 0.00000 -2080.36191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553800 UPDECI: Nonbond update at step 553820 UPDECI: Nonbond update at step 553840 UPDECI: Nonbond update at step 553860 UPDECI: Nonbond update at step 553880 DYNA> 553900 1107.80000 -3749.30740 2052.54893 -5801.85633 300.82703 DYNA PROP> 21.11064 -3729.40787 2111.06944 19.89953 3080.09084 DYNA INTERN> 655.07313 969.89627 0.00000 393.40692 313.10693 DYNA EXTERN> -1862.20246 -3715.62789 0.00000 -2555.50922 0.00000 DYNA PRESS> 0.00000 -2053.39389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 553900 UPDECI: Nonbond update at step 553920 UPDECI: Nonbond update at step 553940 UPDECI: Nonbond update at step 553960 UPDECI: Nonbond update at step 553980 DYNA> 554000 1108.00000 -3747.71714 2058.45443 -5806.17157 301.69256 DYNA PROP> 21.23689 -3728.83575 2117.66079 18.88140 1763.16588 DYNA INTERN> 653.20602 980.03908 0.00000 367.09537 292.08947 DYNA EXTERN> -1842.81300 -3718.07934 0.00000 -2537.70917 0.00000 DYNA PRESS> 0.00000 -1175.44392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1108.00000 -3748.62514 2049.25544 -5797.88058 300.34433 AVER PROP> 21.31211 -3729.02020 2108.06623 19.60494 2115.25819 AVER INTERN> 673.99096 953.09732 0.00000 386.09290 303.49555 AVER EXTERN> -1873.47763 -3716.97287 0.00000 -2524.10682 0.00000 AVER PRESS> 0.00000 -1410.17213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1108.00000 1.14562 23.41277 23.99393 3.43144 FLUC PROP> 0.19335 0.60912 22.85445 1.01999 708.51003 FLUC INTERN> 17.52149 20.87420 0.00000 12.03997 11.27215 FLUC EXTERN> 20.09266 19.89598 0.00000 17.06687 0.00000 FLUC PRESS> 0.00000 472.34002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.29545370E-04 6.29545370E-04 E AT STEP 0 : -3729.3353 -3729.3353 CORR. COEFFICIENT : 0.29835729 0.29835729 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 554000 1108.00000 -3747.71714 2058.45443 -5806.17157 301.69256 DYNA PROP> 21.23689 -3721.80453 2117.66079 25.91261 1763.16588 DYNA INTERN> 653.20602 980.03908 0.00000 367.09537 292.08947 DYNA EXTERN> -1842.81300 -3718.07934 0.00000 -2537.70917 0.00000 DYNA PRESS> 0.00000 -1175.44392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554000 UPDECI: Nonbond update at step 554020 UPDECI: Nonbond update at step 554040 UPDECI: Nonbond update at step 554060 UPDECI: Nonbond update at step 554080 DYNA> 554100 1108.20000 -3746.40844 2083.22689 -5829.63533 305.32327 DYNA PROP> 21.70422 -3728.85216 2143.94407 17.55628 1552.64050 DYNA INTERN> 682.00399 936.41532 0.00000 363.94629 296.74207 DYNA EXTERN> -1870.96281 -3705.72586 0.00000 -2532.05433 0.00000 DYNA PRESS> 0.00000 -1035.09367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554100 UPDECI: Nonbond update at step 554120 UPDECI: Nonbond update at step 554140 UPDECI: Nonbond update at step 554160 UPDECI: Nonbond update at step 554180 DYNA> 554200 1108.40000 -3748.81066 2047.35379 -5796.16445 300.06562 DYNA PROP> 21.35893 -3728.95964 2106.12343 19.85102 3385.15707 DYNA INTERN> 694.10414 967.78605 0.00000 357.01274 307.54499 DYNA EXTERN> -1871.60778 -3718.17452 0.00000 -2532.83007 0.00000 DYNA PRESS> 0.00000 -2256.77138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98888 OLD TEMPERATURE - 300.0656 NEW TEMPERATURE - 293.4278 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755507E-02 53.145560 VELOCITY : -2.33715674E-14 -1.48971374E-14 2.92739270E-04 ANGULAR MOMENTUM : 5.8707261 -42.772812 3.06773226E-08 KINETIC ENERGY : 1.21432801E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 554200 1108.40000 -3794.10182 2002.06262 -5796.16445 293.42762 DYNA PROP> 21.35893 -3774.50820 2060.82110 19.59362 3379.67052 DYNA INTERN> 694.10414 967.78605 0.00000 357.01274 307.54499 DYNA EXTERN> -1871.60778 -3718.17452 0.00000 -2532.83007 0.00000 DYNA PRESS> 0.00000 -2253.11368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554200 UPDECI: Nonbond update at step 554220 UPDECI: Nonbond update at step 554240 UPDECI: Nonbond update at step 554260 UPDECI: Nonbond update at step 554280 DYNA> 554300 1108.60000 -3791.85441 2016.58060 -5808.43502 295.55542 DYNA PROP> 21.35944 -3773.92079 2076.06231 17.93362 2431.19946 DYNA INTERN> 685.27616 925.23776 0.00000 396.66194 287.70894 DYNA EXTERN> -1849.28209 -3741.25873 0.00000 -2512.77900 0.00000 DYNA PRESS> 0.00000 -1620.79964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554300 UPDECI: Nonbond update at step 554320 UPDECI: Nonbond update at step 554340 UPDECI: Nonbond update at step 554360 UPDECI: Nonbond update at step 554380 DYNA> 554400 1108.80000 -3793.58653 2017.25130 -5810.83783 295.65372 DYNA PROP> 21.29322 -3774.38345 2076.14541 19.20307 2170.62866 DYNA INTERN> 684.75419 926.66159 0.00000 378.06955 278.60207 DYNA EXTERN> -1852.36659 -3710.91980 0.00000 -2515.63884 0.00000 DYNA PRESS> 0.00000 -1447.08577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 554400 1108.80000 -3793.58653 2017.25130 -5810.83783 295.65372 DYNA PROP> 21.29322 -3766.18697 2076.14541 27.39955 2170.62866 DYNA INTERN> 684.75419 926.66159 0.00000 378.06955 278.60207 DYNA EXTERN> -1852.36659 -3710.91980 0.00000 -2515.63884 0.00000 DYNA PRESS> 0.00000 -1447.08577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554400 UPDECI: Nonbond update at step 554420 UPDECI: Nonbond update at step 554440 UPDECI: Nonbond update at step 554460 UPDECI: Nonbond update at step 554480 DYNA> 554500 1109.00000 -3793.85083 2003.91830 -5797.76913 293.69960 DYNA PROP> 21.33278 -3774.85341 2062.43074 18.99742 -153.15550 DYNA INTERN> 664.27806 958.98972 0.00000 378.57552 300.07914 DYNA EXTERN> -1835.70141 -3747.31976 0.00000 -2516.67040 0.00000 DYNA PRESS> 0.00000 102.10367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554500 UPDECI: Nonbond update at step 554520 UPDECI: Nonbond update at step 554540 UPDECI: Nonbond update at step 554560 UPDECI: Nonbond update at step 554580 DYNA> 554600 1109.20000 -3792.50287 2015.18814 -5807.69101 295.35133 DYNA PROP> 21.45828 -3774.64744 2074.31959 17.85543 2205.63328 DYNA INTERN> 692.33331 957.66720 0.00000 389.97799 288.36132 DYNA EXTERN> -1871.73738 -3735.33271 0.00000 -2528.96074 0.00000 DYNA PRESS> 0.00000 -1470.42218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 554600 1109.20000 -3792.50287 2015.18814 -5807.69101 295.35133 DYNA PROP> 21.45828 -3769.75593 2074.31959 22.74694 2205.63328 DYNA INTERN> 692.33331 957.66720 0.00000 389.97799 288.36132 DYNA EXTERN> -1871.73738 -3735.33271 0.00000 -2528.96074 0.00000 DYNA PRESS> 0.00000 -1470.42218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554600 UPDECI: Nonbond update at step 554620 UPDECI: Nonbond update at step 554640 UPDECI: Nonbond update at step 554660 UPDECI: Nonbond update at step 554680 DYNA> 554700 1109.40000 -3793.69511 2021.49672 -5815.19183 296.27593 DYNA PROP> 21.24852 -3774.40465 2079.65902 19.29046 2684.36131 DYNA INTERN> 674.17833 911.18404 0.00000 366.64840 301.26866 DYNA EXTERN> -1819.70707 -3711.90829 0.00000 -2536.85591 0.00000 DYNA PRESS> 0.00000 -1789.57421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554700 UPDECI: Nonbond update at step 554720 UPDECI: Nonbond update at step 554740 UPDECI: Nonbond update at step 554760 UPDECI: Nonbond update at step 554780 DYNA> 554800 1109.60000 -3796.04735 2056.43971 -5852.48706 301.39727 DYNA PROP> 20.93502 -3774.57310 2112.59301 21.47425 2501.98091 DYNA INTERN> 685.79672 933.82395 0.00000 354.99773 284.14151 DYNA EXTERN> -1859.49492 -3697.61860 0.00000 -2554.13347 0.00000 DYNA PRESS> 0.00000 -1667.98727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 554800 1109.60000 -3796.04735 2056.43971 -5852.48706 301.39727 DYNA PROP> 20.93502 -3775.21183 2112.59301 20.83552 2501.98091 DYNA INTERN> 685.79672 933.82395 0.00000 354.99773 284.14151 DYNA EXTERN> -1859.49492 -3697.61860 0.00000 -2554.13347 0.00000 DYNA PRESS> 0.00000 -1667.98727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554800 UPDECI: Nonbond update at step 554820 UPDECI: Nonbond update at step 554840 UPDECI: Nonbond update at step 554860 UPDECI: Nonbond update at step 554880 DYNA> 554900 1109.80000 -3796.16416 2044.13756 -5840.30172 299.59424 DYNA PROP> 21.00417 -3774.43103 2100.62530 21.73313 736.79464 DYNA INTERN> 641.13814 909.53091 0.00000 367.03973 335.48288 DYNA EXTERN> -1884.84829 -3657.19013 0.00000 -2551.45497 0.00000 DYNA PRESS> 0.00000 -491.19643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 554900 UPDECI: Nonbond update at step 554920 UPDECI: Nonbond update at step 554940 UPDECI: Nonbond update at step 554960 UPDECI: Nonbond update at step 554980 DYNA> 555000 1110.00000 -3791.82185 1987.15300 -5778.97485 291.24243 DYNA PROP> 21.57826 -3774.11933 2046.95949 17.70252 1100.23536 DYNA INTERN> 672.10766 949.85319 0.00000 392.86244 286.47475 DYNA EXTERN> -1885.30760 -3667.89741 0.00000 -2527.06788 0.00000 DYNA PRESS> 0.00000 -733.49024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1110.00000 -3784.79433 2036.57603 -5821.37036 298.48600 AVER PROP> 21.25233 -3765.34699 2094.92812 19.44734 2073.73314 AVER INTERN> 670.07164 941.25656 0.00000 372.92653 301.06216 AVER EXTERN> -1860.21863 -3714.56277 0.00000 -2531.90584 0.00000 AVER PRESS> 0.00000 -1382.48876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1110.00000 18.25365 29.49833 25.11962 4.32335 FLUC PROP> 0.22035 18.30146 29.06463 1.20861 805.96990 FLUC INTERN> 18.16301 21.78247 0.00000 12.02395 12.79848 FLUC EXTERN> 21.36824 24.17951 0.00000 12.69492 0.00000 FLUC PRESS> 0.00000 537.31327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.40177182E-02 -4.40177182E-02 E AT STEP 0 : -3743.3161 -3743.3161 CORR. COEFFICIENT : -0.69430602 -0.69430602 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 555000 1110.00000 -3791.82185 1987.15300 -5778.97485 291.24243 DYNA PROP> 21.57826 -3773.95291 2046.95949 17.86893 1100.23536 DYNA INTERN> 672.10766 949.85319 0.00000 392.86244 286.47475 DYNA EXTERN> -1885.30760 -3667.89741 0.00000 -2527.06788 0.00000 DYNA PRESS> 0.00000 -733.49024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555000 UPDECI: Nonbond update at step 555020 UPDECI: Nonbond update at step 555040 UPDECI: Nonbond update at step 555060 UPDECI: Nonbond update at step 555080 DYNA> 555100 1110.20000 -3795.16972 2058.70199 -5853.87170 301.72884 DYNA PROP> 21.08588 -3774.37620 2116.21615 20.79352 2181.76601 DYNA INTERN> 667.42161 932.66524 0.00000 355.46925 286.98507 DYNA EXTERN> -1861.85036 -3713.61980 0.00000 -2520.94273 0.00000 DYNA PRESS> 0.00000 -1454.51067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555100 UPDECI: Nonbond update at step 555120 UPDECI: Nonbond update at step 555140 UPDECI: Nonbond update at step 555160 UPDECI: Nonbond update at step 555180 DYNA> 555200 1110.40000 -3794.30273 2031.75200 -5826.05473 297.77898 DYNA PROP> 21.31573 -3774.85398 2089.96505 19.44875 1723.11319 DYNA INTERN> 681.45119 903.97478 0.00000 380.60610 311.27585 DYNA EXTERN> -1889.92810 -3678.13009 0.00000 -2535.30446 0.00000 DYNA PRESS> 0.00000 -1148.74213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 555200 1110.40000 -3794.30273 2031.75200 -5826.05473 297.77898 DYNA PROP> 21.31573 -3765.54413 2089.96505 28.75860 1723.11319 DYNA INTERN> 681.45119 903.97478 0.00000 380.60610 311.27585 DYNA EXTERN> -1889.92810 -3678.13009 0.00000 -2535.30446 0.00000 DYNA PRESS> 0.00000 -1148.74213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555200 UPDECI: Nonbond update at step 555220 UPDECI: Nonbond update at step 555240 UPDECI: Nonbond update at step 555260 UPDECI: Nonbond update at step 555280 DYNA> 555300 1110.60000 -3795.23639 2032.13309 -5827.36948 297.83483 DYNA PROP> 21.13652 -3775.25034 2089.92733 19.98605 2194.30320 DYNA INTERN> 665.17210 939.53214 0.00000 385.16895 303.01078 DYNA EXTERN> -1863.65056 -3731.44603 0.00000 -2525.15684 0.00000 DYNA PRESS> 0.00000 -1462.86880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555300 UPDECI: Nonbond update at step 555320 UPDECI: Nonbond update at step 555340 UPDECI: Nonbond update at step 555360 UPDECI: Nonbond update at step 555380 DYNA> 555400 1110.80000 -3792.91890 2019.93807 -5812.85697 296.04750 DYNA PROP> 21.29249 -3774.12344 2078.83236 18.79546 3325.22758 DYNA INTERN> 681.27251 952.05110 0.00000 368.45133 305.46585 DYNA EXTERN> -1884.08676 -3706.79803 0.00000 -2529.21297 0.00000 DYNA PRESS> 0.00000 -2216.81838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 555400 1110.80000 -3792.91890 2019.93807 -5812.85697 296.04750 DYNA PROP> 21.29249 -3775.13121 2078.83236 17.78769 3325.22758 DYNA INTERN> 681.27251 952.05110 0.00000 368.45133 305.46585 DYNA EXTERN> -1884.08676 -3706.79803 0.00000 -2529.21297 0.00000 DYNA PRESS> 0.00000 -2216.81838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555400 UPDECI: Nonbond update at step 555420 UPDECI: Nonbond update at step 555440 UPDECI: Nonbond update at step 555460 UPDECI: Nonbond update at step 555480 DYNA> 555500 1111.00000 -3793.98512 2006.82764 -5800.81277 294.12600 DYNA PROP> 21.32715 -3774.42669 2065.11011 19.55843 1268.36193 DYNA INTERN> 685.59851 937.21624 0.00000 375.89639 277.16574 DYNA EXTERN> -1838.17464 -3698.67802 0.00000 -2539.83700 0.00000 DYNA PRESS> 0.00000 -845.57462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555500 UPDECI: Nonbond update at step 555520 UPDECI: Nonbond update at step 555540 UPDECI: Nonbond update at step 555560 UPDECI: Nonbond update at step 555580 DYNA> 555600 1111.20000 -3794.23625 2020.55397 -5814.79022 296.13776 DYNA PROP> 21.28248 -3775.02103 2078.52619 19.21522 1682.33826 DYNA INTERN> 661.71000 908.10922 0.00000 396.45708 318.81097 DYNA EXTERN> -1840.86304 -3701.67199 0.00000 -2557.34247 0.00000 DYNA PRESS> 0.00000 -1121.55884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 555600 1111.20000 -3794.23625 2020.55397 -5814.79022 296.13776 DYNA PROP> 21.28248 -3780.84447 2078.52619 13.39177 1682.33826 DYNA INTERN> 661.71000 908.10922 0.00000 396.45708 318.81097 DYNA EXTERN> -1840.86304 -3701.67199 0.00000 -2557.34247 0.00000 DYNA PRESS> 0.00000 -1121.55884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555600 UPDECI: Nonbond update at step 555620 UPDECI: Nonbond update at step 555640 UPDECI: Nonbond update at step 555660 UPDECI: Nonbond update at step 555680 DYNA> 555700 1111.40000 -3793.46915 1987.42292 -5780.89208 291.28199 DYNA PROP> 21.43399 -3775.69175 2046.56892 17.77740 3591.99048 DYNA INTERN> 677.93129 907.51070 0.00000 377.85968 317.71148 DYNA EXTERN> -1865.12338 -3632.86653 0.00000 -2563.91532 0.00000 DYNA PRESS> 0.00000 -2394.66032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555700 UPDECI: Nonbond update at step 555720 UPDECI: Nonbond update at step 555740 UPDECI: Nonbond update at step 555760 UPDECI: Nonbond update at step 555780 DYNA> 555800 1111.60000 -3795.40194 2026.16841 -5821.57035 296.96063 DYNA PROP> 21.13445 -3775.95961 2083.54920 19.44233 2975.57021 DYNA INTERN> 683.98827 933.93303 0.00000 367.01817 294.72955 DYNA EXTERN> -1855.62046 -3682.30681 0.00000 -2563.31210 0.00000 DYNA PRESS> 0.00000 -1983.71347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 555800 1111.60000 -3795.40194 2026.16841 -5821.57035 296.96063 DYNA PROP> 21.13445 -3775.72860 2083.54920 19.67334 2975.57021 DYNA INTERN> 683.98827 933.93303 0.00000 367.01817 294.72955 DYNA EXTERN> -1855.62046 -3682.30681 0.00000 -2563.31210 0.00000 DYNA PRESS> 0.00000 -1983.71347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555800 UPDECI: Nonbond update at step 555820 UPDECI: Nonbond update at step 555840 UPDECI: Nonbond update at step 555860 UPDECI: Nonbond update at step 555880 DYNA> 555900 1111.80000 -3792.51470 1984.17822 -5776.69292 290.80644 DYNA PROP> 21.32421 -3775.33324 2043.92647 17.18146 3166.34165 DYNA INTERN> 664.45774 944.35790 0.00000 405.82602 314.25955 DYNA EXTERN> -1860.48730 -3698.43656 0.00000 -2546.67026 0.00000 DYNA PRESS> 0.00000 -2110.89443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 555900 UPDECI: Nonbond update at step 555920 UPDECI: Nonbond update at step 555940 UPDECI: Nonbond update at step 555960 UPDECI: Nonbond update at step 555980 DYNA> 556000 1112.00000 -3793.80757 2041.67354 -5835.48111 299.23310 DYNA PROP> 20.96516 -3774.27645 2098.61642 19.53112 2571.90545 DYNA INTERN> 649.92742 922.72149 0.00000 394.59133 297.29253 DYNA EXTERN> -1833.04760 -3721.81384 0.00000 -2545.15244 0.00000 DYNA PRESS> 0.00000 -1714.60364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1112.00000 -3794.24747 2025.76606 -5820.01353 296.90166 AVER PROP> 21.18599 -3774.88559 2083.83837 19.36188 2030.15164 AVER INTERN> 666.99658 936.12154 0.00000 379.98926 298.99962 AVER EXTERN> -1863.54918 -3697.34833 0.00000 -2541.22302 0.00000 AVER PRESS> 0.00000 -1353.43442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1112.00000 1.15496 24.62980 25.19061 3.60981 FLUC PROP> 0.22632 0.61068 24.18697 1.12472 771.79793 FLUC INTERN> 17.73365 21.24044 0.00000 12.31633 11.70346 FLUC EXTERN> 21.18148 23.49328 0.00000 15.23507 0.00000 FLUC PRESS> 0.00000 514.53196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05888852E-03 -1.05888852E-03 E AT STEP 0 : -3774.3556 -3774.3556 CORR. COEFFICIENT : -0.50055091 -0.50055091 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 556000 1112.00000 -3793.80757 2041.67354 -5835.48111 299.23310 DYNA PROP> 20.96516 -3768.41024 2098.61642 25.39733 2571.90545 DYNA INTERN> 649.92742 922.72149 0.00000 394.59133 297.29253 DYNA EXTERN> -1833.04760 -3721.81384 0.00000 -2545.15244 0.00000 DYNA PRESS> 0.00000 -1714.60364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556000 UPDECI: Nonbond update at step 556020 UPDECI: Nonbond update at step 556040 UPDECI: Nonbond update at step 556060 UPDECI: Nonbond update at step 556080 DYNA> 556100 1112.20000 -3793.37635 2060.16267 -5853.53902 301.94292 DYNA PROP> 21.13668 -3774.53095 2117.69848 18.84540 1279.24323 DYNA INTERN> 641.65083 941.73051 0.00000 366.52618 316.02265 DYNA EXTERN> -1850.69364 -3717.43594 0.00000 -2551.33963 0.00000 DYNA PRESS> 0.00000 -852.82882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556100 UPDECI: Nonbond update at step 556120 UPDECI: Nonbond update at step 556140 UPDECI: Nonbond update at step 556160 UPDECI: Nonbond update at step 556180 DYNA> 556200 1112.40000 -3795.16625 2050.47437 -5845.64061 300.52298 DYNA PROP> 20.59281 -3774.49894 2105.95600 20.66730 2053.50566 DYNA INTERN> 622.40758 914.99877 0.00000 380.74801 321.51802 DYNA EXTERN> -1845.83958 -3686.63489 0.00000 -2552.83851 0.00000 DYNA PRESS> 0.00000 -1369.00377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 556200 1112.40000 -3795.16625 2050.47437 -5845.64061 300.52298 DYNA PROP> 20.59281 -3771.15484 2105.95600 24.01141 2053.50566 DYNA INTERN> 622.40758 914.99877 0.00000 380.74801 321.51802 DYNA EXTERN> -1845.83958 -3686.63489 0.00000 -2552.83851 0.00000 DYNA PRESS> 0.00000 -1369.00377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556200 UPDECI: Nonbond update at step 556220 UPDECI: Nonbond update at step 556240 UPDECI: Nonbond update at step 556260 UPDECI: Nonbond update at step 556280 DYNA> 556300 1112.60000 -3792.59664 2005.20845 -5797.80510 293.88868 DYNA PROP> 21.18825 -3774.22923 2063.45918 18.36742 1928.55649 DYNA INTERN> 665.41152 935.97440 0.00000 382.20032 302.03046 DYNA EXTERN> -1821.14121 -3716.02570 0.00000 -2546.25487 0.00000 DYNA PRESS> 0.00000 -1285.70433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556300 UPDECI: Nonbond update at step 556320 UPDECI: Nonbond update at step 556340 UPDECI: Nonbond update at step 556360 UPDECI: Nonbond update at step 556380 DYNA> 556400 1112.80000 -3794.24963 2040.05401 -5834.30365 298.99574 DYNA PROP> 21.03021 -3775.18693 2097.35724 19.06270 2153.41789 DYNA INTERN> 654.84701 940.42001 0.00000 366.38309 291.57785 DYNA EXTERN> -1830.48791 -3707.20799 0.00000 -2549.83570 0.00000 DYNA PRESS> 0.00000 -1435.61193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 556400 1112.80000 -3794.24963 2040.05401 -5834.30365 298.99574 DYNA PROP> 21.03021 -3774.45839 2097.35724 19.79124 2153.41789 DYNA INTERN> 654.84701 940.42001 0.00000 366.38309 291.57785 DYNA EXTERN> -1830.48791 -3707.20799 0.00000 -2549.83570 0.00000 DYNA PRESS> 0.00000 -1435.61193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556400 UPDECI: Nonbond update at step 556420 UPDECI: Nonbond update at step 556440 UPDECI: Nonbond update at step 556460 UPDECI: Nonbond update at step 556480 DYNA> 556500 1113.00000 -3793.83942 1983.95941 -5777.79882 290.77437 DYNA PROP> 21.15488 -3775.26756 2041.57577 18.57186 3443.88579 DYNA INTERN> 675.17822 949.14388 0.00000 379.03902 309.43789 DYNA EXTERN> -1844.13564 -3683.56475 0.00000 -2562.89744 0.00000 DYNA PRESS> 0.00000 -2295.92386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556500 UPDECI: Nonbond update at step 556520 UPDECI: Nonbond update at step 556540 UPDECI: Nonbond update at step 556560 UPDECI: Nonbond update at step 556580 DYNA> 556600 1113.20000 -3794.56447 2017.62814 -5812.19261 295.70895 DYNA PROP> 20.93203 -3775.75716 2075.24262 18.80731 3413.67798 DYNA INTERN> 653.42376 925.10682 0.00000 403.09238 297.41540 DYNA EXTERN> -1802.07743 -3727.82243 0.00000 -2561.33111 0.00000 DYNA PRESS> 0.00000 -2275.78532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 556600 1113.20000 -3794.56447 2017.62814 -5812.19261 295.70895 DYNA PROP> 20.93203 -3774.30441 2075.24262 20.26006 3413.67798 DYNA INTERN> 653.42376 925.10682 0.00000 403.09238 297.41540 DYNA EXTERN> -1802.07743 -3727.82243 0.00000 -2561.33111 0.00000 DYNA PRESS> 0.00000 -2275.78532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556600 UPDECI: Nonbond update at step 556620 UPDECI: Nonbond update at step 556640 UPDECI: Nonbond update at step 556660 UPDECI: Nonbond update at step 556680 DYNA> 556700 1113.40000 -3793.67123 2052.15684 -5845.82807 300.76956 DYNA PROP> 21.07362 -3775.28890 2109.56264 18.38233 1691.56041 DYNA INTERN> 665.85756 922.13170 0.00000 375.65117 287.82161 DYNA EXTERN> -1820.52619 -3732.01759 0.00000 -2544.74634 0.00000 DYNA PRESS> 0.00000 -1127.70694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556700 UPDECI: Nonbond update at step 556720 UPDECI: Nonbond update at step 556740 UPDECI: Nonbond update at step 556760 UPDECI: Nonbond update at step 556780 DYNA> 556800 1113.60000 -3794.68301 2065.33828 -5860.02129 302.70147 DYNA PROP> 20.98714 -3774.59838 2121.69003 20.08462 1002.61987 DYNA INTERN> 659.91214 906.53716 0.00000 404.06593 291.54570 DYNA EXTERN> -1847.41504 -3736.50216 0.00000 -2538.16502 0.00000 DYNA PRESS> 0.00000 -668.41325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 556800 1113.60000 -3794.68301 2065.33828 -5860.02129 302.70147 DYNA PROP> 20.98714 -3773.27423 2121.69003 21.40877 1002.61987 DYNA INTERN> 659.91214 906.53716 0.00000 404.06593 291.54570 DYNA EXTERN> -1847.41504 -3736.50216 0.00000 -2538.16502 0.00000 DYNA PRESS> 0.00000 -668.41325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556800 UPDECI: Nonbond update at step 556820 UPDECI: Nonbond update at step 556840 UPDECI: Nonbond update at step 556860 UPDECI: Nonbond update at step 556880 DYNA> 556900 1113.80000 -3792.30820 2042.53172 -5834.83991 299.35888 DYNA PROP> 21.10591 -3774.12907 2100.78266 18.17913 3189.08067 DYNA INTERN> 677.98607 889.52367 0.00000 406.60989 297.63896 DYNA EXTERN> -1872.83801 -3699.11237 0.00000 -2534.64812 0.00000 DYNA PRESS> 0.00000 -2126.05378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 556900 UPDECI: Nonbond update at step 556920 UPDECI: Nonbond update at step 556940 UPDECI: Nonbond update at step 556960 UPDECI: Nonbond update at step 556980 DYNA> 557000 1114.00000 -3792.91891 2071.46746 -5864.38638 303.59978 DYNA PROP> 20.88055 -3773.53813 2128.45033 19.38079 1749.53519 DYNA INTERN> 656.23149 945.88395 0.00000 359.91205 292.27012 DYNA EXTERN> -1884.48806 -3709.19455 0.00000 -2525.00138 0.00000 DYNA PRESS> 0.00000 -1166.35679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1114.00000 -3793.80686 2030.22194 -5824.02880 297.55473 AVER PROP> 21.02277 -3774.70179 2087.54248 19.10507 2143.11807 AVER INTERN> 658.22795 935.91127 0.00000 380.17489 302.44434 AVER EXTERN> -1842.60287 -3711.01146 0.00000 -2547.17292 0.00000 AVER PRESS> 0.00000 -1428.74538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1114.00000 1.25743 25.28597 26.07639 3.70598 FLUC PROP> 0.23331 0.58133 24.60198 1.23460 737.93505 FLUC INTERN> 17.75228 21.00951 0.00000 12.08320 12.96712 FLUC EXTERN> 18.90529 18.06363 0.00000 11.44964 0.00000 FLUC PRESS> 0.00000 491.95670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.19496010E-04 3.19496010E-04 E AT STEP 0 : -3774.8617 -3774.8617 CORR. COEFFICIENT : 0.15865426 0.15865426 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 557000 1114.00000 -3792.91891 2071.46746 -5864.38638 303.59978 DYNA PROP> 20.88055 -3771.92420 2128.45033 20.99471 1749.53519 DYNA INTERN> 656.23149 945.88395 0.00000 359.91205 292.27012 DYNA EXTERN> -1884.48806 -3709.19455 0.00000 -2525.00138 0.00000 DYNA PRESS> 0.00000 -1166.35679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557000 UPDECI: Nonbond update at step 557020 UPDECI: Nonbond update at step 557040 UPDECI: Nonbond update at step 557060 UPDECI: Nonbond update at step 557080 DYNA> 557100 1114.20000 -3792.58014 2046.12396 -5838.70410 299.88537 DYNA PROP> 20.86051 -3773.11802 2102.66432 19.46212 1531.40131 DYNA INTERN> 628.30523 900.49668 0.00000 384.56728 321.71718 DYNA EXTERN> -1852.42456 -3715.92093 0.00000 -2505.44498 0.00000 DYNA PRESS> 0.00000 -1020.93421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557100 UPDECI: Nonbond update at step 557120 UPDECI: Nonbond update at step 557140 UPDECI: Nonbond update at step 557160 UPDECI: Nonbond update at step 557180 DYNA> 557200 1114.40000 -3792.27065 2032.87955 -5825.15020 297.94423 DYNA PROP> 21.09822 -3773.85012 2090.77768 18.42053 1741.01669 DYNA INTERN> 659.50169 907.16181 0.00000 373.12425 304.23042 DYNA EXTERN> -1884.84150 -3665.16173 0.00000 -2519.16513 0.00000 DYNA PRESS> 0.00000 -1160.67780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 557200 1114.40000 -3792.27065 2032.87955 -5825.15020 297.94423 DYNA PROP> 21.09822 -3774.00550 2090.77768 18.26514 1741.01669 DYNA INTERN> 659.50169 907.16181 0.00000 373.12425 304.23042 DYNA EXTERN> -1884.84150 -3665.16173 0.00000 -2519.16513 0.00000 DYNA PRESS> 0.00000 -1160.67780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557200 UPDECI: Nonbond update at step 557220 UPDECI: Nonbond update at step 557240 UPDECI: Nonbond update at step 557260 UPDECI: Nonbond update at step 557280 DYNA> 557300 1114.60000 -3793.34567 2050.55990 -5843.90557 300.53551 DYNA PROP> 21.02970 -3774.42793 2108.24108 18.91774 2438.15317 DYNA INTERN> 646.78926 913.78460 0.00000 387.11119 298.39336 DYNA EXTERN> -1844.79992 -3710.63761 0.00000 -2534.54645 0.00000 DYNA PRESS> 0.00000 -1625.43545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557300 UPDECI: Nonbond update at step 557320 UPDECI: Nonbond update at step 557340 UPDECI: Nonbond update at step 557360 UPDECI: Nonbond update at step 557380 DYNA> 557400 1114.80000 -3792.17981 2018.78717 -5810.96698 295.87882 DYNA PROP> 21.05538 -3774.24047 2077.18914 17.93934 1944.33842 DYNA INTERN> 661.78587 941.95796 0.00000 378.70149 308.54627 DYNA EXTERN> -1863.87110 -3699.68020 0.00000 -2538.40727 0.00000 DYNA PRESS> 0.00000 -1296.22561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 557400 1114.80000 -3792.17981 2018.78717 -5810.96698 295.87882 DYNA PROP> 21.05538 -3774.45296 2077.18914 17.72686 1944.33842 DYNA INTERN> 661.78587 941.95796 0.00000 378.70149 308.54627 DYNA EXTERN> -1863.87110 -3699.68020 0.00000 -2538.40727 0.00000 DYNA PRESS> 0.00000 -1296.22561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557400 UPDECI: Nonbond update at step 557420 UPDECI: Nonbond update at step 557440 UPDECI: Nonbond update at step 557460 UPDECI: Nonbond update at step 557480 DYNA> 557500 1115.00000 -3791.92617 2035.38646 -5827.31264 298.31165 DYNA PROP> 21.12066 -3773.76054 2094.01855 18.16564 1075.85188 DYNA INTERN> 654.75111 945.40819 0.00000 382.72232 305.17682 DYNA EXTERN> -1846.40447 -3733.59102 0.00000 -2535.37558 0.00000 DYNA PRESS> 0.00000 -717.23458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557500 UPDECI: Nonbond update at step 557520 UPDECI: Nonbond update at step 557540 UPDECI: Nonbond update at step 557560 UPDECI: Nonbond update at step 557580 DYNA> 557600 1115.20000 -3793.42814 2012.20997 -5805.63811 294.91484 DYNA PROP> 21.07350 -3774.50055 2070.19848 18.92759 3906.41198 DYNA INTERN> 680.05132 970.37049 0.00000 381.40189 294.86587 DYNA EXTERN> -1881.69293 -3699.49500 0.00000 -2551.13974 0.00000 DYNA PRESS> 0.00000 -2604.27466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 557600 1115.20000 -3793.42814 2012.20997 -5805.63811 294.91484 DYNA PROP> 21.07350 -3774.09404 2070.19848 19.33411 3906.41198 DYNA INTERN> 680.05132 970.37049 0.00000 381.40189 294.86587 DYNA EXTERN> -1881.69293 -3699.49500 0.00000 -2551.13974 0.00000 DYNA PRESS> 0.00000 -2604.27466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557600 UPDECI: Nonbond update at step 557620 UPDECI: Nonbond update at step 557640 UPDECI: Nonbond update at step 557660 UPDECI: Nonbond update at step 557680 DYNA> 557700 1115.40000 -3794.30470 2044.40587 -5838.71057 299.63356 DYNA PROP> 20.87915 -3773.83531 2101.56371 20.46939 2391.05531 DYNA INTERN> 655.68818 935.62487 0.00000 376.88234 300.03870 DYNA EXTERN> -1841.40569 -3721.11467 0.00000 -2544.42431 0.00000 DYNA PRESS> 0.00000 -1594.03687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557700 UPDECI: Nonbond update at step 557720 UPDECI: Nonbond update at step 557740 UPDECI: Nonbond update at step 557760 UPDECI: Nonbond update at step 557780 DYNA> 557800 1115.60000 -3792.38901 2007.49705 -5799.88606 294.22411 DYNA PROP> 21.33954 -3773.61716 2066.87819 18.77185 3295.71955 DYNA INTERN> 697.79092 919.15394 0.00000 404.67391 284.12262 DYNA EXTERN> -1834.70340 -3731.06872 0.00000 -2539.85533 0.00000 DYNA PRESS> 0.00000 -2197.14637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 557800 1115.60000 -3792.38901 2007.49705 -5799.88606 294.22411 DYNA PROP> 21.33954 -3774.25859 2066.87819 18.13042 3295.71955 DYNA INTERN> 697.79092 919.15394 0.00000 404.67391 284.12262 DYNA EXTERN> -1834.70340 -3731.06872 0.00000 -2539.85533 0.00000 DYNA PRESS> 0.00000 -2197.14637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557800 UPDECI: Nonbond update at step 557820 UPDECI: Nonbond update at step 557840 UPDECI: Nonbond update at step 557860 UPDECI: Nonbond update at step 557880 DYNA> 557900 1115.80000 -3793.61671 2001.79268 -5795.40939 293.38806 DYNA PROP> 21.01653 -3773.15386 2059.40216 20.46285 2038.01856 DYNA INTERN> 657.50001 943.89205 0.00000 385.49636 305.72931 DYNA EXTERN> -1874.37658 -3671.36583 0.00000 -2542.28471 0.00000 DYNA PRESS> 0.00000 -1358.67904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 557900 UPDECI: Nonbond update at step 557920 UPDECI: Nonbond update at step 557940 UPDECI: Nonbond update at step 557960 UPDECI: Nonbond update at step 557980 DYNA> 558000 1116.00000 -3791.64647 2018.44925 -5810.09572 295.82929 DYNA PROP> 21.32435 -3773.20987 2077.11109 18.43660 1508.47266 DYNA INTERN> 666.24972 946.98952 0.00000 395.56167 299.20837 DYNA EXTERN> -1862.75242 -3714.22091 0.00000 -2541.13167 0.00000 DYNA PRESS> 0.00000 -1005.64844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1116.00000 -3792.89642 2032.14654 -5825.04296 297.83680 AVER PROP> 21.07812 -3773.65808 2089.87068 19.23835 2071.43442 AVER INTERN> 661.18547 936.83181 0.00000 380.66872 300.20058 AVER EXTERN> -1859.86738 -3709.17878 0.00000 -2534.88338 0.00000 AVER PRESS> 0.00000 -1380.95628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1116.00000 1.20270 25.41071 26.13838 3.72426 FLUC PROP> 0.23094 0.48639 24.77307 1.20340 802.94469 FLUC INTERN> 18.09547 18.96773 0.00000 11.99725 12.64941 FLUC EXTERN> 20.32887 20.73865 0.00000 12.18938 0.00000 FLUC PRESS> 0.00000 535.29646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.33161116E-05 -7.33161116E-05 E AT STEP 0 : -3773.6214 -3773.6214 CORR. COEFFICIENT : -4.35136691E-02 -4.35136691E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 558000 1116.00000 -3791.64647 2018.44925 -5810.09572 295.82929 DYNA PROP> 21.32435 -3776.24773 2077.11109 15.39874 1508.47266 DYNA INTERN> 666.24972 946.98952 0.00000 395.56167 299.20837 DYNA EXTERN> -1862.75242 -3714.22091 0.00000 -2541.13167 0.00000 DYNA PRESS> 0.00000 -1005.64844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558000 UPDECI: Nonbond update at step 558020 UPDECI: Nonbond update at step 558040 UPDECI: Nonbond update at step 558060 UPDECI: Nonbond update at step 558080 DYNA> 558100 1116.20000 -3792.86740 2006.71988 -5799.58728 294.11020 DYNA PROP> 20.99859 -3772.36934 2063.36714 20.49806 2059.67139 DYNA INTERN> 653.75921 930.30029 0.00000 402.55180 311.25837 DYNA EXTERN> -1891.77269 -3669.65720 0.00000 -2536.02706 0.00000 DYNA PRESS> 0.00000 -1373.11426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558100 UPDECI: Nonbond update at step 558120 UPDECI: Nonbond update at step 558140 UPDECI: Nonbond update at step 558160 UPDECI: Nonbond update at step 558180 DYNA> 558200 1116.40000 -3791.75598 1989.80216 -5781.55814 291.63070 DYNA PROP> 21.17201 -3772.69931 2048.13869 19.05666 1669.25785 DYNA INTERN> 656.43875 945.61196 0.00000 394.54796 327.13271 DYNA EXTERN> -1865.35694 -3695.46673 0.00000 -2544.46584 0.00000 DYNA PRESS> 0.00000 -1112.83857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 558200 1116.40000 -3791.75598 1989.80216 -5781.55814 291.63070 DYNA PROP> 21.17201 -3779.22205 2048.13869 12.53393 1669.25785 DYNA INTERN> 656.43875 945.61196 0.00000 394.54796 327.13271 DYNA EXTERN> -1865.35694 -3695.46673 0.00000 -2544.46584 0.00000 DYNA PRESS> 0.00000 -1112.83857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558200 UPDECI: Nonbond update at step 558220 UPDECI: Nonbond update at step 558240 UPDECI: Nonbond update at step 558260 UPDECI: Nonbond update at step 558280 DYNA> 558300 1116.60000 -3790.52373 2037.91472 -5828.43846 298.68220 DYNA PROP> 21.30584 -3771.93333 2097.02670 18.59040 2863.52657 DYNA INTERN> 676.51710 924.54611 0.00000 385.39989 297.67589 DYNA EXTERN> -1889.05603 -3687.41220 0.00000 -2536.10921 0.00000 DYNA PRESS> 0.00000 -1909.01771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558300 UPDECI: Nonbond update at step 558320 UPDECI: Nonbond update at step 558340 UPDECI: Nonbond update at step 558360 UPDECI: Nonbond update at step 558380 DYNA> 558400 1116.80000 -3788.83330 2011.23852 -5800.07182 294.77247 DYNA PROP> 21.32070 -3770.35734 2070.37140 18.47596 2068.12948 DYNA INTERN> 687.10749 946.46850 0.00000 382.29661 311.70024 DYNA EXTERN> -1892.84356 -3717.39762 0.00000 -2517.40347 0.00000 DYNA PRESS> 0.00000 -1378.75298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 558400 1116.80000 -3788.83330 2011.23852 -5800.07182 294.77247 DYNA PROP> 21.32070 -3765.08255 2070.37140 23.75075 2068.12948 DYNA INTERN> 687.10749 946.46850 0.00000 382.29661 311.70024 DYNA EXTERN> -1892.84356 -3717.39762 0.00000 -2517.40347 0.00000 DYNA PRESS> 0.00000 -1378.75298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558400 UPDECI: Nonbond update at step 558420 UPDECI: Nonbond update at step 558440 UPDECI: Nonbond update at step 558460 UPDECI: Nonbond update at step 558480 DYNA> 558500 1117.00000 -3789.05844 2023.87258 -5812.93103 296.62415 DYNA PROP> 21.34701 -3770.49081 2083.02777 18.56763 1862.71494 DYNA INTERN> 660.14666 935.85673 0.00000 373.98984 314.86964 DYNA EXTERN> -1857.96257 -3730.25893 0.00000 -2509.57240 0.00000 DYNA PRESS> 0.00000 -1241.80996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558500 UPDECI: Nonbond update at step 558520 UPDECI: Nonbond update at step 558540 UPDECI: Nonbond update at step 558560 UPDECI: Nonbond update at step 558580 DYNA> 558600 1117.20000 -3789.73121 2010.88052 -5800.61172 294.72000 DYNA PROP> 21.21489 -3770.11420 2069.24213 19.61701 3572.03846 DYNA INTERN> 694.97428 945.47224 0.00000 368.52093 289.19435 DYNA EXTERN> -1885.92338 -3687.12805 0.00000 -2525.72208 0.00000 DYNA PRESS> 0.00000 -2381.35897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 558600 1117.20000 -3789.73121 2010.88052 -5800.61172 294.72000 DYNA PROP> 21.21489 -3764.50301 2069.24213 25.22820 3572.03846 DYNA INTERN> 694.97428 945.47224 0.00000 368.52093 289.19435 DYNA EXTERN> -1885.92338 -3687.12805 0.00000 -2525.72208 0.00000 DYNA PRESS> 0.00000 -2381.35897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558600 UPDECI: Nonbond update at step 558620 UPDECI: Nonbond update at step 558640 UPDECI: Nonbond update at step 558660 UPDECI: Nonbond update at step 558680 DYNA> 558700 1117.40000 -3790.87396 2039.14132 -5830.01528 298.86197 DYNA PROP> 21.30079 -3771.86965 2097.89989 19.00431 1466.04707 DYNA INTERN> 665.98786 946.48134 0.00000 374.60520 306.39617 DYNA EXTERN> -1860.19000 -3725.90622 0.00000 -2537.38963 0.00000 DYNA PRESS> 0.00000 -977.36471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558700 UPDECI: Nonbond update at step 558720 UPDECI: Nonbond update at step 558740 UPDECI: Nonbond update at step 558760 UPDECI: Nonbond update at step 558780 DYNA> 558800 1117.60000 -3791.19237 2028.42962 -5819.62199 297.29204 DYNA PROP> 21.27028 -3771.61126 2086.89494 19.58111 2536.85962 DYNA INTERN> 665.90035 923.01933 0.00000 381.52976 296.58520 DYNA EXTERN> -1866.22913 -3671.37724 0.00000 -2549.05026 0.00000 DYNA PRESS> 0.00000 -1691.23974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 558800 1117.60000 -3791.19237 2028.42962 -5819.62199 297.29204 DYNA PROP> 21.27028 -3770.32596 2086.89494 20.86641 2536.85962 DYNA INTERN> 665.90035 923.01933 0.00000 381.52976 296.58520 DYNA EXTERN> -1866.22913 -3671.37724 0.00000 -2549.05026 0.00000 DYNA PRESS> 0.00000 -1691.23974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558800 UPDECI: Nonbond update at step 558820 UPDECI: Nonbond update at step 558840 UPDECI: Nonbond update at step 558860 UPDECI: Nonbond update at step 558880 DYNA> 558900 1117.80000 -3790.41459 2040.88172 -5831.29631 299.11705 DYNA PROP> 21.63680 -3772.14236 2100.94364 18.27222 2011.64945 DYNA INTERN> 676.75202 906.62118 0.00000 366.02634 303.37161 DYNA EXTERN> -1841.70934 -3703.50192 0.00000 -2538.85620 0.00000 DYNA PRESS> 0.00000 -1341.09963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 558900 UPDECI: Nonbond update at step 558920 UPDECI: Nonbond update at step 558940 UPDECI: Nonbond update at step 558960 UPDECI: Nonbond update at step 558980 DYNA> 559000 1118.00000 -3794.03620 2032.42768 -5826.46388 297.87801 DYNA PROP> 21.07987 -3771.83002 2089.47418 22.20618 2963.87738 DYNA INTERN> 688.56680 953.03197 0.00000 389.50614 289.49578 DYNA EXTERN> -1894.30535 -3702.81431 0.00000 -2549.94490 0.00000 DYNA PRESS> 0.00000 -1975.91825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1118.00000 -3790.97025 2031.44372 -5822.41397 297.73379 AVER PROP> 21.24612 -3771.51863 2089.78907 19.45162 2085.66923 AVER INTERN> 672.78372 932.01845 0.00000 381.82821 299.11934 AVER EXTERN> -1864.35133 -3711.20016 0.00000 -2532.61219 0.00000 AVER PRESS> 0.00000 -1390.44616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1118.00000 1.41306 24.98827 25.60957 3.66235 FLUC PROP> 0.23671 0.92336 24.34059 1.18403 763.77388 FLUC INTERN> 17.62913 19.96233 0.00000 11.87688 12.12378 FLUC EXTERN> 19.41510 19.60508 0.00000 13.26266 0.00000 FLUC PRESS> 0.00000 509.18259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.55671859E-04 6.55671859E-04 E AT STEP 0 : -3771.8468 -3771.8468 CORR. COEFFICIENT : 0.20498601 0.20498601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 559000 1118.00000 -3794.03620 2032.42768 -5826.46388 297.87801 DYNA PROP> 21.07987 -3773.67302 2089.47418 20.36319 2963.87738 DYNA INTERN> 688.56680 953.03197 0.00000 389.50614 289.49578 DYNA EXTERN> -1894.30535 -3702.81431 0.00000 -2549.94490 0.00000 DYNA PRESS> 0.00000 -1975.91825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559000 UPDECI: Nonbond update at step 559020 UPDECI: Nonbond update at step 559040 UPDECI: Nonbond update at step 559060 UPDECI: Nonbond update at step 559080 DYNA> 559100 1118.20000 -3791.58203 2038.73000 -5830.31203 298.80169 DYNA PROP> 21.36994 -3772.09890 2098.13547 19.48313 1479.44077 DYNA INTERN> 663.15380 939.60719 0.00000 363.05980 304.59330 DYNA EXTERN> -1819.32442 -3750.15207 0.00000 -2531.24963 0.00000 DYNA PRESS> 0.00000 -986.29384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559100 UPDECI: Nonbond update at step 559120 UPDECI: Nonbond update at step 559140 UPDECI: Nonbond update at step 559160 UPDECI: Nonbond update at step 559180 DYNA> 559200 1118.40000 -3790.28285 2052.44894 -5842.73179 300.81237 DYNA PROP> 21.61828 -3771.10008 2112.79402 19.18277 1410.87056 DYNA INTERN> 676.52389 907.52544 0.00000 379.29176 293.34362 DYNA EXTERN> -1829.77865 -3737.49408 0.00000 -2532.14376 0.00000 DYNA PRESS> 0.00000 -940.58037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 559200 1118.40000 -3790.28285 2052.44894 -5842.73179 300.81237 DYNA PROP> 21.61828 -3769.38901 2112.79402 20.89384 1410.87056 DYNA INTERN> 676.52389 907.52544 0.00000 379.29176 293.34362 DYNA EXTERN> -1829.77865 -3737.49408 0.00000 -2532.14376 0.00000 DYNA PRESS> 0.00000 -940.58037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559200 UPDECI: Nonbond update at step 559220 UPDECI: Nonbond update at step 559240 UPDECI: Nonbond update at step 559260 UPDECI: Nonbond update at step 559280 DYNA> 559300 1118.60000 -3792.66359 2048.14055 -5840.80414 300.18093 DYNA PROP> 21.41646 -3771.90745 2106.88923 20.75613 2040.98276 DYNA INTERN> 668.24980 951.92059 0.00000 373.92052 292.92619 DYNA EXTERN> -1864.35928 -3708.60519 0.00000 -2554.85678 0.00000 DYNA PRESS> 0.00000 -1360.65518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559300 UPDECI: Nonbond update at step 559320 UPDECI: Nonbond update at step 559340 UPDECI: Nonbond update at step 559360 UPDECI: Nonbond update at step 559380 DYNA> 559400 1118.80000 -3790.56243 2021.73828 -5812.30072 296.31134 DYNA PROP> 21.72704 -3772.29226 2082.58379 18.27018 2121.46596 DYNA INTERN> 695.25305 930.35641 0.00000 391.43077 284.55449 DYNA EXTERN> -1848.97511 -3700.84182 0.00000 -2564.07851 0.00000 DYNA PRESS> 0.00000 -1414.31064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 559400 1118.80000 -3790.56243 2021.73828 -5812.30072 296.31134 DYNA PROP> 21.72704 -3772.15332 2082.58379 18.40912 2121.46596 DYNA INTERN> 695.25305 930.35641 0.00000 391.43077 284.55449 DYNA EXTERN> -1848.97511 -3700.84182 0.00000 -2564.07851 0.00000 DYNA PRESS> 0.00000 -1414.31064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559400 UPDECI: Nonbond update at step 559420 UPDECI: Nonbond update at step 559440 UPDECI: Nonbond update at step 559460 UPDECI: Nonbond update at step 559480 DYNA> 559500 1119.00000 -3792.83604 2033.26895 -5826.10499 298.00131 DYNA PROP> 21.12210 -3772.52995 2091.79144 20.30609 836.69956 DYNA INTERN> 647.15283 954.14723 0.00000 390.47778 293.33617 DYNA EXTERN> -1837.40869 -3709.21091 0.00000 -2564.59940 0.00000 DYNA PRESS> 0.00000 -557.79971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559500 UPDECI: Nonbond update at step 559520 UPDECI: Nonbond update at step 559540 UPDECI: Nonbond update at step 559560 UPDECI: Nonbond update at step 559580 DYNA> 559600 1119.20000 -3790.58635 2018.42009 -5809.00645 295.82502 DYNA PROP> 21.62171 -3772.26920 2079.24668 18.31716 2439.29262 DYNA INTERN> 691.36754 933.25763 0.00000 378.31812 313.29952 DYNA EXTERN> -1852.76127 -3720.95063 0.00000 -2551.53736 0.00000 DYNA PRESS> 0.00000 -1626.19508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 559600 1119.20000 -3790.58635 2018.42009 -5809.00645 295.82502 DYNA PROP> 21.62171 -3773.85747 2079.24668 16.72889 2439.29262 DYNA INTERN> 691.36754 933.25763 0.00000 378.31812 313.29952 DYNA EXTERN> -1852.76127 -3720.95063 0.00000 -2551.53736 0.00000 DYNA PRESS> 0.00000 -1626.19508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559600 UPDECI: Nonbond update at step 559620 UPDECI: Nonbond update at step 559640 UPDECI: Nonbond update at step 559660 UPDECI: Nonbond update at step 559680 DYNA> 559700 1119.40000 -3790.87180 2017.87936 -5808.75116 295.74577 DYNA PROP> 21.35938 -3771.61350 2077.62502 19.25830 1536.01469 DYNA INTERN> 660.73958 966.89623 0.00000 376.26538 308.39931 DYNA EXTERN> -1858.11482 -3716.71556 0.00000 -2546.22128 0.00000 DYNA PRESS> 0.00000 -1024.00980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559700 UPDECI: Nonbond update at step 559720 UPDECI: Nonbond update at step 559740 UPDECI: Nonbond update at step 559760 UPDECI: Nonbond update at step 559780 DYNA> 559800 1119.60000 -3790.35699 2072.38552 -5862.74251 303.73433 DYNA PROP> 21.09687 -3770.39876 2130.55793 19.95823 1829.86794 DYNA INTERN> 655.60829 909.85925 0.00000 374.82258 307.58745 DYNA EXTERN> -1856.27130 -3718.40981 0.00000 -2535.93898 0.00000 DYNA PRESS> 0.00000 -1219.91196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 559800 1119.60000 -3790.35699 2072.38552 -5862.74251 303.73433 DYNA PROP> 21.09687 -3763.80384 2130.55793 26.55316 1829.86794 DYNA INTERN> 655.60829 909.85925 0.00000 374.82258 307.58745 DYNA EXTERN> -1856.27130 -3718.40981 0.00000 -2535.93898 0.00000 DYNA PRESS> 0.00000 -1219.91196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559800 UPDECI: Nonbond update at step 559820 UPDECI: Nonbond update at step 559840 UPDECI: Nonbond update at step 559860 UPDECI: Nonbond update at step 559880 DYNA> 559900 1119.80000 -3790.97036 2063.79736 -5854.76773 302.47563 DYNA PROP> 20.89120 -3770.12634 2120.84042 20.84403 967.94383 DYNA INTERN> 648.12622 938.85674 0.00000 367.02829 321.15158 DYNA EXTERN> -1873.88042 -3743.22117 0.00000 -2512.82895 0.00000 DYNA PRESS> 0.00000 -645.29589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 559900 UPDECI: Nonbond update at step 559920 UPDECI: Nonbond update at step 559940 UPDECI: Nonbond update at step 559960 UPDECI: Nonbond update at step 559980 DYNA> 560000 1120.00000 -3790.98260 2008.11736 -5799.09996 294.31502 DYNA PROP> 20.85284 -3769.96262 2064.71975 21.01998 824.52173 DYNA INTERN> 637.81132 948.59583 0.00000 390.34875 321.05686 DYNA EXTERN> -1853.48052 -3733.73212 0.00000 -2509.70009 0.00000 DYNA PRESS> 0.00000 -549.68115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1120.00000 -3791.23233 2038.04223 -5829.27455 298.70089 AVER PROP> 21.39597 -3771.48497 2097.28360 19.74736 2096.55780 AVER INTERN> 670.54788 935.41541 0.00000 378.00881 303.25727 AVER EXTERN> -1853.38636 -3719.76287 0.00000 -2543.35471 0.00000 AVER PRESS> 0.00000 -1397.70520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1120.00000 1.47541 26.97585 27.52571 3.95365 FLUC PROP> 0.27034 0.74047 26.20562 1.32696 752.29103 FLUC INTERN> 19.36812 20.13984 0.00000 11.48906 12.29886 FLUC EXTERN> 21.83887 20.15811 0.00000 16.06319 0.00000 FLUC PRESS> 0.00000 501.52736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68343012E-03 1.68343012E-03 E AT STEP 0 : -3772.3275 -3772.3275 CORR. COEFFICIENT : 0.65629356 0.65629356 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 560000 1120.00000 -3790.98260 2008.11736 -5799.09996 294.31502 DYNA PROP> 20.85284 -3767.44364 2064.71975 23.53896 824.52173 DYNA INTERN> 637.81132 948.59583 0.00000 390.34875 321.05686 DYNA EXTERN> -1853.48052 -3733.73212 0.00000 -2509.70009 0.00000 DYNA PRESS> 0.00000 -549.68115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560000 UPDECI: Nonbond update at step 560020 UPDECI: Nonbond update at step 560040 UPDECI: Nonbond update at step 560060 UPDECI: Nonbond update at step 560080 DYNA> 560100 1120.20000 -3790.74921 2054.78381 -5845.53302 301.15458 DYNA PROP> 20.94303 -3770.25015 2111.99370 20.49906 1839.23302 DYNA INTERN> 651.78155 940.20735 0.00000 391.13802 315.63428 DYNA EXTERN> -1894.41084 -3721.67102 0.00000 -2528.21236 0.00000 DYNA PRESS> 0.00000 -1226.15534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560100 UPDECI: Nonbond update at step 560120 UPDECI: Nonbond update at step 560140 UPDECI: Nonbond update at step 560160 UPDECI: Nonbond update at step 560180 DYNA> 560200 1120.40000 -3789.39818 2028.71930 -5818.11748 297.33450 DYNA PROP> 21.36092 -3770.55988 2087.93292 18.83830 2882.23372 DYNA INTERN> 681.57312 940.30500 0.00000 370.68633 315.44035 DYNA EXTERN> -1868.67740 -3743.58673 0.00000 -2513.85815 0.00000 DYNA PRESS> 0.00000 -1921.48915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 560200 1120.40000 -3789.39818 2028.71930 -5818.11748 297.33450 DYNA PROP> 21.36092 -3766.73375 2087.93292 22.66443 2882.23372 DYNA INTERN> 681.57312 940.30500 0.00000 370.68633 315.44035 DYNA EXTERN> -1868.67740 -3743.58673 0.00000 -2513.85815 0.00000 DYNA PRESS> 0.00000 -1921.48915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560200 UPDECI: Nonbond update at step 560220 UPDECI: Nonbond update at step 560240 UPDECI: Nonbond update at step 560260 UPDECI: Nonbond update at step 560280 DYNA> 560300 1120.60000 -3789.58529 2023.58996 -5813.17525 296.58273 DYNA PROP> 21.10559 -3769.81160 2081.39185 19.77370 2504.55406 DYNA INTERN> 661.19286 969.75282 0.00000 367.88164 306.63843 DYNA EXTERN> -1870.83615 -3720.73841 0.00000 -2527.06644 0.00000 DYNA PRESS> 0.00000 -1669.70271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560300 UPDECI: Nonbond update at step 560320 UPDECI: Nonbond update at step 560340 UPDECI: Nonbond update at step 560360 UPDECI: Nonbond update at step 560380 DYNA> 560400 1120.80000 -3791.02053 2053.87852 -5844.89905 301.02190 DYNA PROP> 20.99242 -3770.64443 2111.33045 20.37610 3146.93672 DYNA INTERN> 649.66006 943.93030 0.00000 350.65901 336.86334 DYNA EXTERN> -1871.27831 -3716.76146 0.00000 -2537.97199 0.00000 DYNA PRESS> 0.00000 -2097.95781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 560400 1120.80000 -3791.02053 2053.87852 -5844.89905 301.02190 DYNA PROP> 20.99242 -3778.59507 2111.33045 12.42546 3146.93672 DYNA INTERN> 649.66006 943.93030 0.00000 350.65901 336.86334 DYNA EXTERN> -1871.27831 -3716.76146 0.00000 -2537.97199 0.00000 DYNA PRESS> 0.00000 -2097.95781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560400 UPDECI: Nonbond update at step 560420 UPDECI: Nonbond update at step 560440 UPDECI: Nonbond update at step 560460 UPDECI: Nonbond update at step 560480 DYNA> 560500 1121.00000 -3790.43332 2040.46918 -5830.90250 299.05659 DYNA PROP> 21.29497 -3770.61805 2098.96091 19.81527 1993.74209 DYNA INTERN> 674.05464 915.46681 0.00000 359.39006 316.90754 DYNA EXTERN> -1834.68642 -3725.32213 0.00000 -2536.71300 0.00000 DYNA PRESS> 0.00000 -1329.16140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560500 UPDECI: Nonbond update at step 560520 UPDECI: Nonbond update at step 560540 UPDECI: Nonbond update at step 560560 UPDECI: Nonbond update at step 560580 DYNA> 560600 1121.20000 -3790.69673 2027.17509 -5817.87181 297.10817 DYNA PROP> 21.18030 -3770.87512 2085.62571 19.82160 2007.48919 DYNA INTERN> 646.17430 955.46724 0.00000 368.83703 333.71855 DYNA EXTERN> -1883.31363 -3690.47639 0.00000 -2548.27892 0.00000 DYNA PRESS> 0.00000 -1338.32613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 560600 1121.20000 -3790.69673 2027.17509 -5817.87181 297.10817 DYNA PROP> 21.18030 -3770.41922 2085.62571 20.27751 2007.48919 DYNA INTERN> 646.17430 955.46724 0.00000 368.83703 333.71855 DYNA EXTERN> -1883.31363 -3690.47639 0.00000 -2548.27892 0.00000 DYNA PRESS> 0.00000 -1338.32613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560600 UPDECI: Nonbond update at step 560620 UPDECI: Nonbond update at step 560640 UPDECI: Nonbond update at step 560660 UPDECI: Nonbond update at step 560680 DYNA> 560700 1121.40000 -3791.15140 2027.31082 -5818.46222 297.12806 DYNA PROP> 21.24025 -3771.28017 2086.11373 19.87123 2292.06613 DYNA INTERN> 656.33241 951.26730 0.00000 379.98518 319.60828 DYNA EXTERN> -1824.92149 -3765.20164 0.00000 -2535.53227 0.00000 DYNA PRESS> 0.00000 -1528.04409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560700 UPDECI: Nonbond update at step 560720 UPDECI: Nonbond update at step 560740 UPDECI: Nonbond update at step 560760 UPDECI: Nonbond update at step 560780 DYNA> 560800 1121.60000 -3791.65796 2068.10436 -5859.76233 303.10688 DYNA PROP> 20.97996 -3769.97231 2125.20362 21.68565 2228.11116 DYNA INTERN> 644.67760 933.12869 0.00000 363.10164 299.74629 DYNA EXTERN> -1826.15046 -3722.83561 0.00000 -2551.43048 0.00000 DYNA PRESS> 0.00000 -1485.40744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 560800 1121.60000 -3791.65796 2068.10436 -5859.76233 303.10688 DYNA PROP> 20.97996 -3776.47046 2125.20362 15.18750 2228.11116 DYNA INTERN> 644.67760 933.12869 0.00000 363.10164 299.74629 DYNA EXTERN> -1826.15046 -3722.83561 0.00000 -2551.43048 0.00000 DYNA PRESS> 0.00000 -1485.40744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560800 UPDECI: Nonbond update at step 560820 UPDECI: Nonbond update at step 560840 UPDECI: Nonbond update at step 560860 UPDECI: Nonbond update at step 560880 DYNA> 560900 1121.80000 -3788.36981 2040.52904 -5828.89885 299.06536 DYNA PROP> 21.70015 -3770.47997 2101.26041 17.88984 2030.63332 DYNA INTERN> 694.09408 910.71946 0.00000 374.29682 305.51412 DYNA EXTERN> -1863.85858 -3681.13931 0.00000 -2568.52542 0.00000 DYNA PRESS> 0.00000 -1353.75555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 560900 UPDECI: Nonbond update at step 560920 UPDECI: Nonbond update at step 560940 UPDECI: Nonbond update at step 560960 UPDECI: Nonbond update at step 560980 DYNA> 561000 1122.00000 -3787.94755 2010.79867 -5798.74622 294.70800 DYNA PROP> 21.85192 -3769.50424 2072.10863 18.44331 3023.20938 DYNA INTERN> 701.50861 957.32605 0.00000 351.63228 314.65694 DYNA EXTERN> -1847.98767 -3725.04902 0.00000 -2550.83341 0.00000 DYNA PRESS> 0.00000 -2015.47292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1122.00000 -3789.86926 2035.49299 -5825.36225 298.32727 AVER PROP> 21.21855 -3770.33082 2094.11694 19.53844 2104.15705 AVER INTERN> 665.66975 938.01033 0.00000 373.63761 311.01627 AVER EXTERN> -1858.12654 -3717.45543 0.00000 -2538.11424 0.00000 AVER PRESS> 0.00000 -1402.77137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1122.00000 1.25242 24.72653 25.57338 3.62399 FLUC PROP> 0.23919 0.47909 23.97941 1.28165 832.03488 FLUC INTERN> 18.07920 22.18576 0.00000 15.18424 11.39020 FLUC EXTERN> 22.40156 23.95475 0.00000 14.54628 0.00000 FLUC PRESS> 0.00000 554.68992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98793893E-04 1.98793893E-04 E AT STEP 0 : -3770.4303 -3770.4303 CORR. COEFFICIENT : 0.11978405 0.11978405 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 561000 1122.00000 -3787.94755 2010.79867 -5798.74622 294.70800 DYNA PROP> 21.85192 -3763.72039 2072.10863 24.22717 3023.20938 DYNA INTERN> 701.50861 957.32605 0.00000 351.63228 314.65694 DYNA EXTERN> -1847.98767 -3725.04902 0.00000 -2550.83341 0.00000 DYNA PRESS> 0.00000 -2015.47292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561000 UPDECI: Nonbond update at step 561020 UPDECI: Nonbond update at step 561040 UPDECI: Nonbond update at step 561060 UPDECI: Nonbond update at step 561080 DYNA> 561100 1122.20000 -3789.54850 2043.60672 -5833.15521 299.51644 DYNA PROP> 21.42933 -3769.01352 2102.92561 20.53498 2533.12478 DYNA INTERN> 663.60230 934.89677 0.00000 355.83049 317.44070 DYNA EXTERN> -1869.67209 -3684.61813 0.00000 -2550.63525 0.00000 DYNA PRESS> 0.00000 -1688.74986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561100 UPDECI: Nonbond update at step 561120 UPDECI: Nonbond update at step 561140 UPDECI: Nonbond update at step 561160 UPDECI: Nonbond update at step 561180 DYNA> 561200 1122.40000 -3790.30629 2016.47032 -5806.77661 295.53925 DYNA PROP> 21.45636 -3769.41293 2075.98346 20.89336 3136.48329 DYNA INTERN> 690.63562 942.78519 0.00000 380.02709 301.32850 DYNA EXTERN> -1850.79487 -3717.21068 0.00000 -2553.54746 0.00000 DYNA PRESS> 0.00000 -2090.98886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 561200 1122.40000 -3790.30629 2016.47032 -5806.77661 295.53925 DYNA PROP> 21.45636 -3768.47761 2075.98346 21.82868 3136.48329 DYNA INTERN> 690.63562 942.78519 0.00000 380.02709 301.32850 DYNA EXTERN> -1850.79487 -3717.21068 0.00000 -2553.54746 0.00000 DYNA PRESS> 0.00000 -2090.98886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561200 UPDECI: Nonbond update at step 561220 UPDECI: Nonbond update at step 561240 UPDECI: Nonbond update at step 561260 UPDECI: Nonbond update at step 561280 DYNA> 561300 1122.60000 -3789.07410 2076.75180 -5865.82590 304.37427 DYNA PROP> 21.39727 -3768.40502 2136.12571 20.66908 2195.75405 DYNA INTERN> 660.43621 925.17710 0.00000 373.05752 306.05973 DYNA EXTERN> -1821.56438 -3777.38816 0.00000 -2531.60393 0.00000 DYNA PRESS> 0.00000 -1463.83603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561300 UPDECI: Nonbond update at step 561320 UPDECI: Nonbond update at step 561340 UPDECI: Nonbond update at step 561360 UPDECI: Nonbond update at step 561380 DYNA> 561400 1122.80000 -3787.90389 2030.47005 -5818.37395 297.59109 DYNA PROP> 21.19774 -3767.31118 2089.42245 20.59272 1781.86736 DYNA INTERN> 644.03713 965.71113 0.00000 374.68463 310.93756 DYNA EXTERN> -1847.33355 -3738.16236 0.00000 -2528.24848 0.00000 DYNA PRESS> 0.00000 -1187.91157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 561400 1122.80000 -3787.90389 2030.47005 -5818.37395 297.59109 DYNA PROP> 21.19774 -3763.92224 2089.42245 23.98165 1781.86736 DYNA INTERN> 644.03713 965.71113 0.00000 374.68463 310.93756 DYNA EXTERN> -1847.33355 -3738.16236 0.00000 -2528.24848 0.00000 DYNA PRESS> 0.00000 -1187.91157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561400 UPDECI: Nonbond update at step 561420 UPDECI: Nonbond update at step 561440 UPDECI: Nonbond update at step 561460 UPDECI: Nonbond update at step 561480 DYNA> 561500 1123.00000 -3787.64228 2063.57219 -5851.21447 302.44263 DYNA PROP> 21.12899 -3766.89496 2121.88674 20.74732 1564.33883 DYNA INTERN> 662.60176 923.65137 0.00000 377.88755 291.18060 DYNA EXTERN> -1828.99156 -3769.41642 0.00000 -2508.12777 0.00000 DYNA PRESS> 0.00000 -1042.89255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561500 UPDECI: Nonbond update at step 561520 UPDECI: Nonbond update at step 561540 UPDECI: Nonbond update at step 561560 UPDECI: Nonbond update at step 561580 DYNA> 561600 1123.20000 -3785.13630 1999.31680 -5784.45310 293.02519 DYNA PROP> 21.70694 -3767.70373 2060.42124 17.43257 812.00017 DYNA INTERN> 667.26122 996.49655 0.00000 359.11919 305.53250 DYNA EXTERN> -1855.69193 -3730.33687 0.00000 -2526.83376 0.00000 DYNA PRESS> 0.00000 -541.33344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 561600 1123.20000 -3785.13630 1999.31680 -5784.45310 293.02519 DYNA PROP> 21.70694 -3766.74919 2060.42124 18.38711 812.00017 DYNA INTERN> 667.26122 996.49655 0.00000 359.11919 305.53250 DYNA EXTERN> -1855.69193 -3730.33687 0.00000 -2526.83376 0.00000 DYNA PRESS> 0.00000 -541.33344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561600 UPDECI: Nonbond update at step 561620 UPDECI: Nonbond update at step 561640 UPDECI: Nonbond update at step 561660 UPDECI: Nonbond update at step 561680 DYNA> 561700 1123.40000 -3785.68616 2028.93662 -5814.62278 297.36635 DYNA PROP> 21.70200 -3767.66116 2089.77367 18.02500 2381.54622 DYNA INTERN> 689.93802 959.06959 0.00000 382.31975 295.15251 DYNA EXTERN> -1851.51270 -3752.13616 0.00000 -2537.45377 0.00000 DYNA PRESS> 0.00000 -1587.69748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561700 UPDECI: Nonbond update at step 561720 UPDECI: Nonbond update at step 561740 UPDECI: Nonbond update at step 561760 UPDECI: Nonbond update at step 561780 DYNA> 561800 1123.60000 -3786.79866 2064.62114 -5851.41980 302.59637 DYNA PROP> 21.51321 -3767.18790 2124.54668 19.61076 2029.19611 DYNA INTERN> 690.34279 960.98532 0.00000 366.15306 288.89040 DYNA EXTERN> -1867.44663 -3765.46258 0.00000 -2524.88216 0.00000 DYNA PRESS> 0.00000 -1352.79741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 561800 1123.60000 -3786.79866 2064.62114 -5851.41980 302.59637 DYNA PROP> 21.51321 -3770.35916 2124.54668 16.43951 2029.19611 DYNA INTERN> 690.34279 960.98532 0.00000 366.15306 288.89040 DYNA EXTERN> -1867.44663 -3765.46258 0.00000 -2524.88216 0.00000 DYNA PRESS> 0.00000 -1352.79741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561800 UPDECI: Nonbond update at step 561820 UPDECI: Nonbond update at step 561840 UPDECI: Nonbond update at step 561860 UPDECI: Nonbond update at step 561880 DYNA> 561900 1123.80000 -3787.35522 2051.24749 -5838.60271 300.63629 DYNA PROP> 21.38787 -3767.46537 2110.67785 19.88985 2542.18680 DYNA INTERN> 661.70198 944.27955 0.00000 368.95379 306.44817 DYNA EXTERN> -1848.90593 -3741.75004 0.00000 -2529.33023 0.00000 DYNA PRESS> 0.00000 -1694.79120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 561900 UPDECI: Nonbond update at step 561920 UPDECI: Nonbond update at step 561940 UPDECI: Nonbond update at step 561960 UPDECI: Nonbond update at step 561980 DYNA> 562000 1124.00000 -3788.74971 2045.67512 -5834.42484 299.81959 DYNA PROP> 21.17544 -3768.01715 2104.76831 20.73257 2592.30523 DYNA INTERN> 664.82964 953.24710 0.00000 376.38602 299.10405 DYNA EXTERN> -1827.57871 -3745.81756 0.00000 -2554.59537 0.00000 DYNA PRESS> 0.00000 -1728.20348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1124.00000 -3787.79814 2042.28191 -5830.08005 299.32227 AVER PROP> 21.39415 -3767.92224 2101.90610 19.87590 2087.78114 AVER INTERN> 672.88510 945.85629 0.00000 372.37015 299.71640 AVER EXTERN> -1854.19305 -3732.00789 0.00000 -2534.70706 0.00000 AVER PRESS> 0.00000 -1391.85409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1124.00000 1.32212 24.17613 24.54523 3.54332 FLUC PROP> 0.19446 0.87439 23.58319 1.00601 701.15544 FLUC INTERN> 16.46440 20.60239 0.00000 9.78820 11.95449 FLUC EXTERN> 18.99163 26.20417 0.00000 12.37513 0.00000 FLUC PRESS> 0.00000 467.43696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.24351694E-03 2.24351694E-03 E AT STEP 0 : -3769.0451 -3769.0451 CORR. COEFFICIENT : 0.74068066 0.74068066 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 562000 1124.00000 -3788.74971 2045.67512 -5834.42484 299.81959 DYNA PROP> 21.17544 -3764.77504 2104.76831 23.97468 2592.30523 DYNA INTERN> 664.82964 953.24710 0.00000 376.38602 299.10405 DYNA EXTERN> -1827.57871 -3745.81756 0.00000 -2554.59537 0.00000 DYNA PRESS> 0.00000 -1728.20348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562000 UPDECI: Nonbond update at step 562020 UPDECI: Nonbond update at step 562040 UPDECI: Nonbond update at step 562060 UPDECI: Nonbond update at step 562080 DYNA> 562100 1124.20000 -3789.53768 2044.10592 -5833.64360 299.58960 DYNA PROP> 21.21373 -3768.21215 2102.41143 21.32553 3023.31496 DYNA INTERN> 667.79096 945.62529 0.00000 378.79912 288.74770 DYNA EXTERN> -1853.34856 -3702.17871 0.00000 -2559.07940 0.00000 DYNA PRESS> 0.00000 -2015.54331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562100 UPDECI: Nonbond update at step 562120 UPDECI: Nonbond update at step 562140 UPDECI: Nonbond update at step 562160 UPDECI: Nonbond update at step 562180 DYNA> 562200 1124.40000 -3787.93915 2010.54180 -5798.48095 294.67035 DYNA PROP> 21.19470 -3768.24818 2070.06763 19.69096 1447.57555 DYNA INTERN> 677.30538 938.57685 0.00000 375.31626 317.74022 DYNA EXTERN> -1854.33846 -3714.12930 0.00000 -2538.95189 0.00000 DYNA PRESS> 0.00000 -965.05037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 562200 1124.40000 -3787.93915 2010.54180 -5798.48095 294.67035 DYNA PROP> 21.19470 -3767.62515 2070.06763 20.31399 1447.57555 DYNA INTERN> 677.30538 938.57685 0.00000 375.31626 317.74022 DYNA EXTERN> -1854.33846 -3714.12930 0.00000 -2538.95189 0.00000 DYNA PRESS> 0.00000 -965.05037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562200 UPDECI: Nonbond update at step 562220 UPDECI: Nonbond update at step 562240 UPDECI: Nonbond update at step 562260 UPDECI: Nonbond update at step 562280 DYNA> 562300 1124.60000 -3787.37138 2021.45818 -5808.82955 296.27029 DYNA PROP> 21.48164 -3768.65485 2082.04925 18.71652 3295.15954 DYNA INTERN> 699.23435 982.61578 0.00000 357.94688 269.14057 DYNA EXTERN> -1857.21125 -3712.25692 0.00000 -2548.29896 0.00000 DYNA PRESS> 0.00000 -2196.77303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562300 UPDECI: Nonbond update at step 562320 UPDECI: Nonbond update at step 562340 UPDECI: Nonbond update at step 562360 UPDECI: Nonbond update at step 562380 DYNA> 562400 1124.80000 -3788.70352 2053.35265 -5842.05616 300.94482 DYNA PROP> 21.07299 -3768.72817 2112.03201 19.97535 2295.19704 DYNA INTERN> 648.76050 943.78584 0.00000 381.46772 299.58099 DYNA EXTERN> -1880.18558 -3681.24484 0.00000 -2554.22078 0.00000 DYNA PRESS> 0.00000 -1530.13136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 562400 1124.80000 -3788.70352 2053.35265 -5842.05616 300.94482 DYNA PROP> 21.07299 -3768.07118 2112.03201 20.63234 2295.19704 DYNA INTERN> 648.76050 943.78584 0.00000 381.46772 299.58099 DYNA EXTERN> -1880.18558 -3681.24484 0.00000 -2554.22078 0.00000 DYNA PRESS> 0.00000 -1530.13136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562400 UPDECI: Nonbond update at step 562420 UPDECI: Nonbond update at step 562440 UPDECI: Nonbond update at step 562460 UPDECI: Nonbond update at step 562480 DYNA> 562500 1125.00000 -3788.97713 2074.81005 -5863.78718 304.08968 DYNA PROP> 21.12325 -3768.67016 2133.20516 20.30697 1306.53816 DYNA INTERN> 658.95757 931.63953 0.00000 388.20195 293.02953 DYNA EXTERN> -1851.24936 -3733.98599 0.00000 -2550.38040 0.00000 DYNA PRESS> 0.00000 -871.02544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562500 UPDECI: Nonbond update at step 562520 UPDECI: Nonbond update at step 562540 UPDECI: Nonbond update at step 562560 UPDECI: Nonbond update at step 562580 DYNA> 562600 1125.20000 -3786.30467 2042.02092 -5828.32559 299.28402 DYNA PROP> 21.54907 -3767.48362 2102.40811 18.82105 1251.19293 DYNA INTERN> 677.12349 943.10828 0.00000 378.16760 277.80460 DYNA EXTERN> -1841.79964 -3726.60556 0.00000 -2536.12436 0.00000 DYNA PRESS> 0.00000 -834.12862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 562600 1125.20000 -3786.30467 2042.02092 -5828.32559 299.28402 DYNA PROP> 21.54907 -3760.04713 2102.40811 26.25754 1251.19293 DYNA INTERN> 677.12349 943.10828 0.00000 378.16760 277.80460 DYNA EXTERN> -1841.79964 -3726.60556 0.00000 -2536.12436 0.00000 DYNA PRESS> 0.00000 -834.12862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562600 UPDECI: Nonbond update at step 562620 UPDECI: Nonbond update at step 562640 UPDECI: Nonbond update at step 562660 UPDECI: Nonbond update at step 562680 DYNA> 562700 1125.40000 -3787.61161 2053.39683 -5841.00844 300.95130 DYNA PROP> 21.42687 -3768.10555 2113.14978 19.50606 3048.01274 DYNA INTERN> 691.13549 934.28014 0.00000 372.45119 284.50028 DYNA EXTERN> -1857.51039 -3716.95110 0.00000 -2548.91404 0.00000 DYNA PRESS> 0.00000 -2032.00849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562700 UPDECI: Nonbond update at step 562720 UPDECI: Nonbond update at step 562740 UPDECI: Nonbond update at step 562760 UPDECI: Nonbond update at step 562780 DYNA> 562800 1125.60000 -3788.39385 2069.68101 -5858.07486 303.33795 DYNA PROP> 21.19607 -3767.51449 2128.45234 20.87936 2408.09366 DYNA INTERN> 647.07566 972.80936 0.00000 382.90654 290.55066 DYNA EXTERN> -1866.29416 -3745.94239 0.00000 -2539.18053 0.00000 DYNA PRESS> 0.00000 -1605.39577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 562800 1125.60000 -3788.39385 2069.68101 -5858.07486 303.33795 DYNA PROP> 21.19607 -3774.20184 2128.45234 14.19200 2408.09366 DYNA INTERN> 647.07566 972.80936 0.00000 382.90654 290.55066 DYNA EXTERN> -1866.29416 -3745.94239 0.00000 -2539.18053 0.00000 DYNA PRESS> 0.00000 -1605.39577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562800 UPDECI: Nonbond update at step 562820 UPDECI: Nonbond update at step 562840 UPDECI: Nonbond update at step 562860 UPDECI: Nonbond update at step 562880 DYNA> 562900 1125.80000 -3787.15322 2081.85966 -5869.01288 305.12289 DYNA PROP> 21.30123 -3767.07332 2141.03038 20.07989 1306.54696 DYNA INTERN> 646.28506 953.22047 0.00000 372.56002 288.50460 DYNA EXTERN> -1848.18409 -3746.77748 0.00000 -2534.62146 0.00000 DYNA PRESS> 0.00000 -871.03131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 562900 UPDECI: Nonbond update at step 562920 UPDECI: Nonbond update at step 562940 UPDECI: Nonbond update at step 562960 UPDECI: Nonbond update at step 562980 DYNA> 563000 1126.00000 -3786.45542 2047.73324 -5834.18866 300.12123 DYNA PROP> 21.08096 -3765.42503 2105.81423 21.03039 1434.42948 DYNA INTERN> 668.47224 934.21759 0.00000 387.77308 285.55450 DYNA EXTERN> -1844.31416 -3733.78451 0.00000 -2532.10741 0.00000 DYNA PRESS> 0.00000 -956.28632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1126.00000 -3787.75143 2039.05703 -5826.80846 298.84962 AVER PROP> 21.35345 -3767.95911 2098.44165 19.79232 2086.60135 AVER INTERN> 670.63728 946.86672 0.00000 375.86835 300.09729 AVER EXTERN> -1846.17873 -3728.99078 0.00000 -2545.10858 0.00000 AVER PRESS> 0.00000 -1391.06756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1126.00000 1.31498 25.51334 26.18706 3.73930 FLUC PROP> 0.22230 0.82383 24.93219 1.15167 675.43622 FLUC INTERN> 18.99846 20.31060 0.00000 11.60536 12.40606 FLUC EXTERN> 16.83651 18.21771 0.00000 7.79858 0.00000 FLUC PRESS> 0.00000 450.29082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.11347467E-03 2.11347467E-03 E AT STEP 0 : -3769.0169 -3769.0169 CORR. COEFFICIENT : 0.74057647 0.74057647 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 563000 1126.00000 -3786.45542 2047.73324 -5834.18866 300.12123 DYNA PROP> 21.08096 -3769.18237 2105.81423 17.27305 1434.42948 DYNA INTERN> 668.47224 934.21759 0.00000 387.77308 285.55450 DYNA EXTERN> -1844.31416 -3733.78451 0.00000 -2532.10741 0.00000 DYNA PRESS> 0.00000 -956.28632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563000 UPDECI: Nonbond update at step 563020 UPDECI: Nonbond update at step 563040 UPDECI: Nonbond update at step 563060 UPDECI: Nonbond update at step 563080 DYNA> 563100 1126.20000 -3785.35370 2014.65080 -5800.00451 295.27258 DYNA PROP> 21.17856 -3765.93300 2073.80663 19.42070 1980.35459 DYNA INTERN> 656.44408 957.24208 0.00000 401.96984 317.67393 DYNA EXTERN> -1830.88772 -3758.18876 0.00000 -2544.25796 0.00000 DYNA PRESS> 0.00000 -1320.23639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563100 UPDECI: Nonbond update at step 563120 UPDECI: Nonbond update at step 563140 UPDECI: Nonbond update at step 563160 UPDECI: Nonbond update at step 563180 DYNA> 563200 1126.40000 -3785.34226 2002.26159 -5787.60385 293.45678 DYNA PROP> 21.24349 -3766.75111 2061.76237 18.59115 1516.13351 DYNA INTERN> 670.65819 957.41216 0.00000 397.70479 312.53955 DYNA EXTERN> -1845.39928 -3739.03392 0.00000 -2541.48533 0.00000 DYNA PRESS> 0.00000 -1010.75567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 563200 1126.40000 -3785.34226 2002.26159 -5787.60385 293.45678 DYNA PROP> 21.24349 -3767.67550 2061.76237 17.66676 1516.13351 DYNA INTERN> 670.65819 957.41216 0.00000 397.70479 312.53955 DYNA EXTERN> -1845.39928 -3739.03392 0.00000 -2541.48533 0.00000 DYNA PRESS> 0.00000 -1010.75567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563200 UPDECI: Nonbond update at step 563220 UPDECI: Nonbond update at step 563240 UPDECI: Nonbond update at step 563260 UPDECI: Nonbond update at step 563280 DYNA> 563300 1126.60000 -3787.66008 2034.00372 -5821.66379 298.10899 DYNA PROP> 20.89206 -3766.73377 2091.74149 20.92631 1731.78406 DYNA INTERN> 663.05830 962.89803 0.00000 370.28732 300.15745 DYNA EXTERN> -1833.89718 -3738.89746 0.00000 -2545.27025 0.00000 DYNA PRESS> 0.00000 -1154.52271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563300 UPDECI: Nonbond update at step 563320 UPDECI: Nonbond update at step 563340 UPDECI: Nonbond update at step 563360 UPDECI: Nonbond update at step 563380 DYNA> 563400 1126.80000 -3785.82747 2044.33741 -5830.16487 299.62353 DYNA PROP> 21.36378 -3766.34834 2103.10860 19.47912 3012.41461 DYNA INTERN> 689.48601 935.69869 0.00000 399.29099 288.04215 DYNA EXTERN> -1885.19678 -3710.44507 0.00000 -2547.04085 0.00000 DYNA PRESS> 0.00000 -2008.27641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 563400 1126.80000 -3785.82747 2044.33741 -5830.16487 299.62353 DYNA PROP> 21.36378 -3766.10011 2103.10860 19.72736 3012.41461 DYNA INTERN> 689.48601 935.69869 0.00000 399.29099 288.04215 DYNA EXTERN> -1885.19678 -3710.44507 0.00000 -2547.04085 0.00000 DYNA PRESS> 0.00000 -2008.27641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563400 UPDECI: Nonbond update at step 563420 UPDECI: Nonbond update at step 563440 UPDECI: Nonbond update at step 563460 UPDECI: Nonbond update at step 563480 DYNA> 563500 1127.00000 -3787.27461 2045.82622 -5833.10083 299.84173 DYNA PROP> 20.78882 -3766.09544 2102.72548 21.17917 1136.92126 DYNA INTERN> 632.94542 960.44074 0.00000 388.36720 308.40824 DYNA EXTERN> -1859.60505 -3712.56324 0.00000 -2551.09414 0.00000 DYNA PRESS> 0.00000 -757.94750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563500 UPDECI: Nonbond update at step 563520 UPDECI: Nonbond update at step 563540 UPDECI: Nonbond update at step 563560 UPDECI: Nonbond update at step 563580 DYNA> 563600 1127.20000 -3785.12482 2060.96648 -5846.09131 302.06073 DYNA PROP> 21.20725 -3766.72467 2120.12058 18.40016 1318.98292 DYNA INTERN> 668.41967 913.97233 0.00000 386.79538 304.43939 DYNA EXTERN> -1845.76246 -3722.00310 0.00000 -2551.95251 0.00000 DYNA PRESS> 0.00000 -879.32195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 563600 1127.20000 -3785.12482 2060.96648 -5846.09131 302.06073 DYNA PROP> 21.20725 -3768.42372 2120.12058 16.70111 1318.98292 DYNA INTERN> 668.41967 913.97233 0.00000 386.79538 304.43939 DYNA EXTERN> -1845.76246 -3722.00310 0.00000 -2551.95251 0.00000 DYNA PRESS> 0.00000 -879.32195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563600 UPDECI: Nonbond update at step 563620 UPDECI: Nonbond update at step 563640 UPDECI: Nonbond update at step 563660 UPDECI: Nonbond update at step 563680 DYNA> 563700 1127.40000 -3785.42660 2019.75144 -5805.17804 296.02014 DYNA PROP> 21.66574 -3767.30340 2080.29600 18.12320 2367.56025 DYNA INTERN> 688.90609 958.82837 0.00000 396.32125 292.12429 DYNA EXTERN> -1861.37729 -3717.92623 0.00000 -2562.05453 0.00000 DYNA PRESS> 0.00000 -1578.37350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563700 UPDECI: Nonbond update at step 563720 UPDECI: Nonbond update at step 563740 UPDECI: Nonbond update at step 563760 UPDECI: Nonbond update at step 563780 DYNA> 563800 1127.60000 -3787.94006 2049.04339 -5836.98345 300.31325 DYNA PROP> 21.00790 -3767.58000 2107.16265 20.36006 1711.57570 DYNA INTERN> 644.71174 921.75169 0.00000 418.49869 310.93597 DYNA EXTERN> -1849.89972 -3731.39724 0.00000 -2551.58457 0.00000 DYNA PRESS> 0.00000 -1141.05047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 563800 1127.60000 -3787.94006 2049.04339 -5836.98345 300.31325 DYNA PROP> 21.00790 -3771.00563 2107.16265 16.93443 1711.57570 DYNA INTERN> 644.71174 921.75169 0.00000 418.49869 310.93597 DYNA EXTERN> -1849.89972 -3731.39724 0.00000 -2551.58457 0.00000 DYNA PRESS> 0.00000 -1141.05047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563800 UPDECI: Nonbond update at step 563820 UPDECI: Nonbond update at step 563840 UPDECI: Nonbond update at step 563860 UPDECI: Nonbond update at step 563880 DYNA> 563900 1127.80000 -3786.34967 2035.89521 -5822.24487 298.38622 DYNA PROP> 21.15160 -3766.72476 2095.08376 19.62491 3266.46822 DYNA INTERN> 657.11593 957.30513 0.00000 422.69608 287.36760 DYNA EXTERN> -1845.45115 -3749.19035 0.00000 -2552.08811 0.00000 DYNA PRESS> 0.00000 -2177.64548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 563900 UPDECI: Nonbond update at step 563920 UPDECI: Nonbond update at step 563940 UPDECI: Nonbond update at step 563960 UPDECI: Nonbond update at step 563980 DYNA> 564000 1128.00000 -3785.49973 2035.17269 -5820.67242 298.28032 DYNA PROP> 21.48468 -3767.14353 2095.51179 18.35620 2398.50644 DYNA INTERN> 663.83111 945.56292 0.00000 360.03860 282.12919 DYNA EXTERN> -1808.79154 -3713.60048 0.00000 -2549.84223 0.00000 DYNA PRESS> 0.00000 -1599.00429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1128.00000 -3786.15863 2036.57049 -5822.72911 298.48519 AVER PROP> 21.24274 -3766.50236 2095.54919 19.65627 2106.03315 AVER INTERN> 662.98090 942.72102 0.00000 391.94762 298.10315 AVER EXTERN> -1847.00790 -3723.82245 0.00000 -2547.65146 0.00000 AVER PRESS> 0.00000 -1404.02210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1128.00000 1.32925 22.79409 23.61190 3.34076 FLUC PROP> 0.24102 0.60808 22.08201 1.30853 741.73783 FLUC INTERN> 19.22899 21.25547 0.00000 15.19946 11.93069 FLUC EXTERN> 20.02228 17.88686 0.00000 6.91324 0.00000 FLUC PRESS> 0.00000 494.49189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.44291569E-03 -1.44291569E-03 E AT STEP 0 : -3765.7802 -3765.7802 CORR. COEFFICIENT : -0.68499441 -0.68499441 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 564000 1128.00000 -3785.49973 2035.17269 -5820.67242 298.28032 DYNA PROP> 21.48468 -3774.15404 2095.51179 11.34569 2398.50644 DYNA INTERN> 663.83111 945.56292 0.00000 360.03860 282.12919 DYNA EXTERN> -1808.79154 -3713.60048 0.00000 -2549.84223 0.00000 DYNA PRESS> 0.00000 -1599.00429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564000 UPDECI: Nonbond update at step 564020 UPDECI: Nonbond update at step 564040 UPDECI: Nonbond update at step 564060 UPDECI: Nonbond update at step 564080 DYNA> 564100 1128.20000 -3786.56199 2028.27021 -5814.83220 297.26868 DYNA PROP> 21.45458 -3766.36179 2087.29326 20.20020 2389.16939 DYNA INTERN> 668.02662 931.54181 0.00000 375.55206 292.97951 DYNA EXTERN> -1886.45668 -3639.80001 0.00000 -2556.67553 0.00000 DYNA PRESS> 0.00000 -1592.77959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564100 UPDECI: Nonbond update at step 564120 UPDECI: Nonbond update at step 564140 UPDECI: Nonbond update at step 564160 UPDECI: Nonbond update at step 564180 DYNA> 564200 1128.40000 -3786.35774 2060.95474 -5847.31249 302.05901 DYNA PROP> 21.08142 -3765.70494 2118.90120 20.65280 1554.90577 DYNA INTERN> 633.34553 938.54802 0.00000 380.89052 308.12026 DYNA EXTERN> -1876.66539 -3700.86632 0.00000 -2530.68510 0.00000 DYNA PRESS> 0.00000 -1036.60385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 564200 1128.40000 -3786.35774 2060.95474 -5847.31249 302.05901 DYNA PROP> 21.08142 -3774.28330 2118.90120 12.07444 1554.90577 DYNA INTERN> 633.34553 938.54802 0.00000 380.89052 308.12026 DYNA EXTERN> -1876.66539 -3700.86632 0.00000 -2530.68510 0.00000 DYNA PRESS> 0.00000 -1036.60385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564200 UPDECI: Nonbond update at step 564220 UPDECI: Nonbond update at step 564240 UPDECI: Nonbond update at step 564260 UPDECI: Nonbond update at step 564280 DYNA> 564300 1128.60000 -3786.58192 2051.54608 -5838.12800 300.68005 DYNA PROP> 21.10256 -3765.57371 2109.74233 21.00821 1783.74488 DYNA INTERN> 653.20747 987.74045 0.00000 366.20603 296.54007 DYNA EXTERN> -1891.33808 -3717.18720 0.00000 -2533.29674 0.00000 DYNA PRESS> 0.00000 -1189.16326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564300 UPDECI: Nonbond update at step 564320 UPDECI: Nonbond update at step 564340 UPDECI: Nonbond update at step 564360 UPDECI: Nonbond update at step 564380 DYNA> 564400 1128.80000 -3787.13898 2072.67632 -5859.81531 303.77695 DYNA PROP> 20.67393 -3764.68049 2128.93508 22.45849 2077.69230 DYNA INTERN> 642.37780 941.97422 0.00000 376.78187 301.35983 DYNA EXTERN> -1900.13576 -3688.56257 0.00000 -2533.61070 0.00000 DYNA PRESS> 0.00000 -1385.12820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 564400 1128.80000 -3787.13898 2072.67632 -5859.81531 303.77695 DYNA PROP> 20.67393 -3770.06168 2128.93508 17.07730 2077.69230 DYNA INTERN> 642.37780 941.97422 0.00000 376.78187 301.35983 DYNA EXTERN> -1900.13576 -3688.56257 0.00000 -2533.61070 0.00000 DYNA PRESS> 0.00000 -1385.12820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564400 UPDECI: Nonbond update at step 564420 UPDECI: Nonbond update at step 564440 UPDECI: Nonbond update at step 564460 UPDECI: Nonbond update at step 564480 DYNA> 564500 1129.00000 -3782.78689 2059.85644 -5842.64334 301.89804 DYNA PROP> 21.66687 -3764.18118 2119.90202 18.60572 2082.06790 DYNA INTERN> 686.27871 943.60182 0.00000 379.05832 287.57034 DYNA EXTERN> -1890.31778 -3726.41900 0.00000 -2522.41573 0.00000 DYNA PRESS> 0.00000 -1388.04526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564500 UPDECI: Nonbond update at step 564520 UPDECI: Nonbond update at step 564540 UPDECI: Nonbond update at step 564560 UPDECI: Nonbond update at step 564580 DYNA> 564600 1129.20000 -3784.83996 2080.71247 -5865.55243 304.95475 DYNA PROP> 21.16259 -3763.17155 2138.52687 21.66841 2396.91862 DYNA INTERN> 666.27094 907.75840 0.00000 393.86484 288.59062 DYNA EXTERN> -1881.68492 -3720.10838 0.00000 -2520.24393 0.00000 DYNA PRESS> 0.00000 -1597.94575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 564600 1129.20000 -3784.83996 2080.71247 -5865.55243 304.95475 DYNA PROP> 21.16259 -3759.22697 2138.52687 25.61298 2396.91862 DYNA INTERN> 666.27094 907.75840 0.00000 393.86484 288.59062 DYNA EXTERN> -1881.68492 -3720.10838 0.00000 -2520.24393 0.00000 DYNA PRESS> 0.00000 -1597.94575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564600 UPDECI: Nonbond update at step 564620 UPDECI: Nonbond update at step 564640 UPDECI: Nonbond update at step 564660 UPDECI: Nonbond update at step 564680 DYNA> 564700 1129.40000 -3784.55557 2043.69381 -5828.24938 299.52920 DYNA PROP> 21.39691 -3764.20323 2102.98347 20.35233 598.06503 DYNA INTERN> 644.74006 966.60280 0.00000 359.58896 320.69170 DYNA EXTERN> -1855.89379 -3745.38294 0.00000 -2518.59615 0.00000 DYNA PRESS> 0.00000 -398.71002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564700 UPDECI: Nonbond update at step 564720 UPDECI: Nonbond update at step 564740 UPDECI: Nonbond update at step 564760 UPDECI: Nonbond update at step 564780 DYNA> 564800 1129.60000 -3781.88652 2026.23359 -5808.12011 296.97018 DYNA PROP> 21.66224 -3763.60141 2086.97201 18.28511 2426.12957 DYNA INTERN> 696.27649 938.25167 0.00000 373.65697 296.67870 DYNA EXTERN> -1862.20260 -3749.41351 0.00000 -2501.36784 0.00000 DYNA PRESS> 0.00000 -1617.41971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 564800 1129.60000 -3781.88652 2026.23359 -5808.12011 296.97018 DYNA PROP> 21.66224 -3765.83233 2086.97201 16.05419 2426.12957 DYNA INTERN> 696.27649 938.25167 0.00000 373.65697 296.67870 DYNA EXTERN> -1862.20260 -3749.41351 0.00000 -2501.36784 0.00000 DYNA PRESS> 0.00000 -1617.41971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564800 UPDECI: Nonbond update at step 564820 UPDECI: Nonbond update at step 564840 UPDECI: Nonbond update at step 564860 UPDECI: Nonbond update at step 564880 DYNA> 564900 1129.80000 -3784.36505 2079.42814 -5863.79319 304.76652 DYNA PROP> 21.25773 -3763.92307 2138.31672 20.44198 1770.77851 DYNA INTERN> 663.07465 911.83287 0.00000 377.27228 292.59467 DYNA EXTERN> -1857.43954 -3728.63431 0.00000 -2522.49381 0.00000 DYNA PRESS> 0.00000 -1180.51900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 564900 UPDECI: Nonbond update at step 564920 UPDECI: Nonbond update at step 564940 UPDECI: Nonbond update at step 564960 UPDECI: Nonbond update at step 564980 DYNA> 565000 1130.00000 -3782.61662 2028.22772 -5810.84434 297.26245 DYNA PROP> 21.44594 -3763.86177 2088.85672 18.75485 1213.13947 DYNA INTERN> 686.00643 937.94050 0.00000 380.17880 307.86890 DYNA EXTERN> -1856.61620 -3733.20261 0.00000 -2533.02017 0.00000 DYNA PRESS> 0.00000 -808.75965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1130.00000 -3784.44907 2043.71908 -5828.16816 299.53290 AVER PROP> 21.31503 -3764.65878 2103.07487 19.79029 2052.07906 AVER INTERN> 665.56369 945.77548 0.00000 377.66370 301.38207 AVER EXTERN> -1874.56681 -3716.21136 0.00000 -2527.77493 0.00000 AVER PRESS> 0.00000 -1368.05271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1130.00000 1.69096 26.68541 27.26398 3.91108 FLUC PROP> 0.25450 1.09185 25.88122 1.45683 702.98822 FLUC INTERN> 18.66087 22.89782 0.00000 11.74011 11.55035 FLUC EXTERN> 23.23465 33.23056 0.00000 14.52291 0.00000 FLUC PRESS> 0.00000 468.65881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.25773548E-03 3.25773548E-03 E AT STEP 0 : -3766.2893 -3766.2893 CORR. COEFFICIENT : 0.86131603 0.86131603 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 565000 1130.00000 -3782.61662 2028.22772 -5810.84434 297.26245 DYNA PROP> 21.44594 -3752.92194 2088.85672 29.69468 1213.13947 DYNA INTERN> 686.00643 937.94050 0.00000 380.17880 307.86890 DYNA EXTERN> -1856.61620 -3733.20261 0.00000 -2533.02017 0.00000 DYNA PRESS> 0.00000 -808.75965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565000 UPDECI: Nonbond update at step 565020 UPDECI: Nonbond update at step 565040 UPDECI: Nonbond update at step 565060 UPDECI: Nonbond update at step 565080 DYNA> 565100 1130.20000 -3784.61185 2045.37125 -5829.98310 299.77505 DYNA PROP> 21.18421 -3764.18047 2103.86320 20.43138 2257.03841 DYNA INTERN> 634.78711 983.34005 0.00000 364.26992 309.48408 DYNA EXTERN> -1860.96355 -3715.80222 0.00000 -2545.09848 0.00000 DYNA PRESS> 0.00000 -1504.69228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565100 UPDECI: Nonbond update at step 565120 UPDECI: Nonbond update at step 565140 UPDECI: Nonbond update at step 565160 UPDECI: Nonbond update at step 565180 DYNA> 565200 1130.40000 -3785.03173 2038.07509 -5823.10682 298.70571 DYNA PROP> 21.46582 -3765.28448 2097.81026 19.74725 1428.10967 DYNA INTERN> 675.49748 948.08392 0.00000 386.55484 310.99836 DYNA EXTERN> -1844.37853 -3763.60945 0.00000 -2536.25344 0.00000 DYNA PRESS> 0.00000 -952.07311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 565200 1130.40000 -3785.03173 2038.07509 -5823.10682 298.70571 DYNA PROP> 21.46582 -3753.79507 2097.81026 31.23666 1428.10967 DYNA INTERN> 675.49748 948.08392 0.00000 386.55484 310.99836 DYNA EXTERN> -1844.37853 -3763.60945 0.00000 -2536.25344 0.00000 DYNA PRESS> 0.00000 -952.07311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565200 UPDECI: Nonbond update at step 565220 UPDECI: Nonbond update at step 565240 UPDECI: Nonbond update at step 565260 UPDECI: Nonbond update at step 565280 DYNA> 565300 1130.60000 -3785.92226 2052.64263 -5838.56489 300.84076 DYNA PROP> 21.22111 -3766.04205 2112.40982 19.88021 877.34637 DYNA INTERN> 643.85496 1005.37663 0.00000 403.68981 291.62540 DYNA EXTERN> -1898.81464 -3745.51273 0.00000 -2538.78431 0.00000 DYNA PRESS> 0.00000 -584.89758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565300 UPDECI: Nonbond update at step 565320 UPDECI: Nonbond update at step 565340 UPDECI: Nonbond update at step 565360 UPDECI: Nonbond update at step 565380 DYNA> 565400 1130.80000 -3785.70586 2066.81041 -5852.51626 302.91723 DYNA PROP> 21.25260 -3765.77956 2126.55195 19.92630 2148.79389 DYNA INTERN> 655.97400 953.17764 0.00000 358.88829 301.01197 DYNA EXTERN> -1828.61499 -3753.44786 0.00000 -2539.50532 0.00000 DYNA PRESS> 0.00000 -1432.52926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 565400 1130.80000 -3785.70586 2066.81041 -5852.51626 302.91723 DYNA PROP> 21.25260 -3771.61144 2126.55195 14.09442 2148.79389 DYNA INTERN> 655.97400 953.17764 0.00000 358.88829 301.01197 DYNA EXTERN> -1828.61499 -3753.44786 0.00000 -2539.50532 0.00000 DYNA PRESS> 0.00000 -1432.52926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565400 UPDECI: Nonbond update at step 565420 UPDECI: Nonbond update at step 565440 UPDECI: Nonbond update at step 565460 UPDECI: Nonbond update at step 565480 DYNA> 565500 1131.00000 -3786.81414 2036.79317 -5823.60731 298.51782 DYNA PROP> 21.25576 -3765.93437 2096.31348 20.87977 3062.38105 DYNA INTERN> 682.18501 961.67253 0.00000 373.09588 300.85725 DYNA EXTERN> -1831.64114 -3762.66169 0.00000 -2547.11514 0.00000 DYNA PRESS> 0.00000 -2041.58737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565500 UPDECI: Nonbond update at step 565520 UPDECI: Nonbond update at step 565540 UPDECI: Nonbond update at step 565560 UPDECI: Nonbond update at step 565580 DYNA> 565600 1131.20000 -3784.49837 2026.53407 -5811.03245 297.01422 DYNA PROP> 21.62515 -3765.31882 2086.90271 19.17955 1691.29918 DYNA INTERN> 692.92340 917.62336 0.00000 380.14574 309.53814 DYNA EXTERN> -1836.24819 -3734.38159 0.00000 -2540.63331 0.00000 DYNA PRESS> 0.00000 -1127.53279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 565600 1131.20000 -3784.49837 2026.53407 -5811.03245 297.01422 DYNA PROP> 21.62515 -3768.57891 2086.90271 15.91946 1691.29918 DYNA INTERN> 692.92340 917.62336 0.00000 380.14574 309.53814 DYNA EXTERN> -1836.24819 -3734.38159 0.00000 -2540.63331 0.00000 DYNA PRESS> 0.00000 -1127.53279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565600 UPDECI: Nonbond update at step 565620 UPDECI: Nonbond update at step 565640 UPDECI: Nonbond update at step 565660 UPDECI: Nonbond update at step 565680 DYNA> 565700 1131.40000 -3784.79788 2032.18449 -5816.98237 297.84236 DYNA PROP> 21.50342 -3765.09402 2092.08853 19.70386 2856.67173 DYNA INTERN> 683.20160 951.35276 0.00000 384.51702 299.90042 DYNA EXTERN> -1864.67015 -3730.02194 0.00000 -2541.26208 0.00000 DYNA PRESS> 0.00000 -1904.44782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565700 UPDECI: Nonbond update at step 565720 UPDECI: Nonbond update at step 565740 UPDECI: Nonbond update at step 565760 UPDECI: Nonbond update at step 565780 DYNA> 565800 1131.60000 -3783.61570 2067.26494 -5850.88064 302.98385 DYNA PROP> 21.44504 -3763.99757 2127.10088 19.61813 1552.67315 DYNA INTERN> 681.11931 942.33324 0.00000 382.93191 311.66144 DYNA EXTERN> -1857.77377 -3779.29886 0.00000 -2531.85393 0.00000 DYNA PRESS> 0.00000 -1035.11544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 565800 1131.60000 -3783.61570 2067.26494 -5850.88064 302.98385 DYNA PROP> 21.44504 -3758.32028 2127.10088 25.29542 1552.67315 DYNA INTERN> 681.11931 942.33324 0.00000 382.93191 311.66144 DYNA EXTERN> -1857.77377 -3779.29886 0.00000 -2531.85393 0.00000 DYNA PRESS> 0.00000 -1035.11544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565800 UPDECI: Nonbond update at step 565820 UPDECI: Nonbond update at step 565840 UPDECI: Nonbond update at step 565860 UPDECI: Nonbond update at step 565880 DYNA> 565900 1131.80000 -3781.91910 2013.47638 -5795.39548 295.10045 DYNA PROP> 21.56043 -3763.35365 2074.17216 18.56545 1993.09291 DYNA INTERN> 658.55566 977.50194 0.00000 384.43189 328.48011 DYNA EXTERN> -1860.82532 -3758.67732 0.00000 -2524.86244 0.00000 DYNA PRESS> 0.00000 -1328.72861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 565900 UPDECI: Nonbond update at step 565920 UPDECI: Nonbond update at step 565940 UPDECI: Nonbond update at step 565960 UPDECI: Nonbond update at step 565980 DYNA> 566000 1132.00000 -3782.59682 2048.81699 -5831.41381 300.28007 DYNA PROP> 21.58769 -3763.53334 2109.58737 19.06348 2149.60261 DYNA INTERN> 651.15550 942.56872 0.00000 390.57677 318.59350 DYNA EXTERN> -1808.43840 -3793.49764 0.00000 -2532.37225 0.00000 DYNA PRESS> 0.00000 -1433.06841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1132.00000 -3784.70239 2044.18313 -5828.88552 299.60092 AVER PROP> 21.41522 -3764.80224 2103.89330 19.90016 2130.01910 AVER INTERN> 669.90975 947.34521 0.00000 385.79477 301.53976 AVER EXTERN> -1852.79313 -3743.70360 0.00000 -2536.97828 0.00000 AVER PRESS> 0.00000 -1420.01273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1132.00000 1.44095 24.44896 25.09778 3.58330 FLUC PROP> 0.22436 0.88172 23.69859 1.21827 701.44233 FLUC INTERN> 18.31282 20.68986 0.00000 13.55649 12.75258 FLUC EXTERN> 20.63304 15.05392 0.00000 6.24130 0.00000 FLUC PRESS> 0.00000 467.62822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53386678E-03 1.53386678E-03 E AT STEP 0 : -3765.5699 -3765.5699 CORR. COEFFICIENT : 0.50218951 0.50218951 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 566000 1132.00000 -3782.59682 2048.81699 -5831.41381 300.28007 DYNA PROP> 21.58769 -3762.40201 2109.58737 20.19481 2149.60261 DYNA INTERN> 651.15550 942.56872 0.00000 390.57677 318.59350 DYNA EXTERN> -1808.43840 -3793.49764 0.00000 -2532.37225 0.00000 DYNA PRESS> 0.00000 -1433.06841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566000 UPDECI: Nonbond update at step 566020 UPDECI: Nonbond update at step 566040 UPDECI: Nonbond update at step 566060 UPDECI: Nonbond update at step 566080 DYNA> 566100 1132.20000 -3784.88831 2034.41545 -5819.30376 298.16934 DYNA PROP> 21.05177 -3763.36896 2092.44148 21.51934 1956.25595 DYNA INTERN> 657.76598 960.05728 0.00000 378.51556 303.81218 DYNA EXTERN> -1834.61007 -3728.29548 0.00000 -2556.54922 0.00000 DYNA PRESS> 0.00000 -1304.17063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566100 UPDECI: Nonbond update at step 566120 UPDECI: Nonbond update at step 566140 UPDECI: Nonbond update at step 566160 UPDECI: Nonbond update at step 566180 DYNA> 566200 1132.40000 -3785.64634 2096.17065 -5881.81699 307.22035 DYNA PROP> 21.07679 -3763.77715 2153.95956 21.86919 2468.96018 DYNA INTERN> 627.99594 914.86432 0.00000 355.69657 311.45911 DYNA EXTERN> -1836.41908 -3706.85560 0.00000 -2548.55826 0.00000 DYNA PRESS> 0.00000 -1645.97346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 566200 1132.40000 -3785.64634 2096.17065 -5881.81699 307.22035 DYNA PROP> 21.07679 -3766.10644 2153.95956 19.53990 2468.96018 DYNA INTERN> 627.99594 914.86432 0.00000 355.69657 311.45911 DYNA EXTERN> -1836.41908 -3706.85560 0.00000 -2548.55826 0.00000 DYNA PRESS> 0.00000 -1645.97346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566200 UPDECI: Nonbond update at step 566220 UPDECI: Nonbond update at step 566240 UPDECI: Nonbond update at step 566260 UPDECI: Nonbond update at step 566280 DYNA> 566300 1132.60000 -3786.96370 2112.75664 -5899.72035 309.65123 DYNA PROP> 20.72166 -3763.61331 2169.25688 23.35040 2486.51130 DYNA INTERN> 631.66068 925.91573 0.00000 391.54454 296.57481 DYNA EXTERN> -1882.13867 -3718.14717 0.00000 -2545.13027 0.00000 DYNA PRESS> 0.00000 -1657.67420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566300 UPDECI: Nonbond update at step 566320 UPDECI: Nonbond update at step 566340 UPDECI: Nonbond update at step 566360 UPDECI: Nonbond update at step 566380 DYNA> 566400 1132.80000 -3782.59171 2034.61908 -5817.21079 298.19918 DYNA PROP> 21.68092 -3763.93661 2095.77143 18.65511 1531.89183 DYNA INTERN> 660.74364 926.93973 0.00000 391.91267 289.75817 DYNA EXTERN> -1820.05075 -3717.03381 0.00000 -2549.48044 0.00000 DYNA PRESS> 0.00000 -1021.26122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 566400 1132.80000 -3782.59171 2034.61908 -5817.21079 298.19918 DYNA PROP> 21.68092 -3759.93119 2095.77143 22.66053 1531.89183 DYNA INTERN> 660.74364 926.93973 0.00000 391.91267 289.75817 DYNA EXTERN> -1820.05075 -3717.03381 0.00000 -2549.48044 0.00000 DYNA PRESS> 0.00000 -1021.26122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566400 UPDECI: Nonbond update at step 566420 UPDECI: Nonbond update at step 566440 UPDECI: Nonbond update at step 566460 UPDECI: Nonbond update at step 566480 DYNA> 566500 1133.00000 -3784.80972 2031.61383 -5816.42355 297.75873 DYNA PROP> 21.52420 -3764.17623 2090.54166 20.63349 1136.66787 DYNA INTERN> 699.67129 901.22792 0.00000 386.22446 317.06004 DYNA EXTERN> -1850.95316 -3714.10385 0.00000 -2555.55024 0.00000 DYNA PRESS> 0.00000 -757.77858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566500 UPDECI: Nonbond update at step 566520 UPDECI: Nonbond update at step 566540 UPDECI: Nonbond update at step 566560 UPDECI: Nonbond update at step 566580 DYNA> 566600 1133.20000 -3782.79153 2012.45195 -5795.24347 294.95031 DYNA PROP> 21.63386 -3764.31570 2072.91297 18.47583 2197.74470 DYNA INTERN> 672.07384 943.31508 0.00000 391.93609 311.34446 DYNA EXTERN> -1865.96615 -3696.40704 0.00000 -2551.53975 0.00000 DYNA PRESS> 0.00000 -1465.16313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 566600 1133.20000 -3782.79153 2012.45195 -5795.24347 294.95031 DYNA PROP> 21.63386 -3761.87894 2072.91297 20.91259 2197.74470 DYNA INTERN> 672.07384 943.31508 0.00000 391.93609 311.34446 DYNA EXTERN> -1865.96615 -3696.40704 0.00000 -2551.53975 0.00000 DYNA PRESS> 0.00000 -1465.16313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566600 UPDECI: Nonbond update at step 566620 UPDECI: Nonbond update at step 566640 UPDECI: Nonbond update at step 566660 UPDECI: Nonbond update at step 566680 DYNA> 566700 1133.40000 -3783.39415 2039.23458 -5822.62872 298.87564 DYNA PROP> 21.40168 -3763.92055 2098.67796 19.47360 2081.41784 DYNA INTERN> 683.01706 944.59723 0.00000 371.85809 293.71740 DYNA EXTERN> -1844.00056 -3733.70857 0.00000 -2538.10936 0.00000 DYNA PRESS> 0.00000 -1387.61189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566700 UPDECI: Nonbond update at step 566720 UPDECI: Nonbond update at step 566740 UPDECI: Nonbond update at step 566760 UPDECI: Nonbond update at step 566780 DYNA> 566800 1133.60000 -3783.21603 2045.78314 -5828.99918 299.83542 DYNA PROP> 21.48371 -3763.57247 2105.92836 19.64356 2963.51465 DYNA INTERN> 680.28892 971.67933 0.00000 364.03596 315.13021 DYNA EXTERN> -1876.35990 -3741.62970 0.00000 -2542.14400 0.00000 DYNA PRESS> 0.00000 -1975.67644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 566800 1133.60000 -3783.21603 2045.78314 -5828.99918 299.83542 DYNA PROP> 21.48371 -3766.13892 2105.92836 17.07712 2963.51465 DYNA INTERN> 680.28892 971.67933 0.00000 364.03596 315.13021 DYNA EXTERN> -1876.35990 -3741.62970 0.00000 -2542.14400 0.00000 DYNA PRESS> 0.00000 -1975.67644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566800 UPDECI: Nonbond update at step 566820 UPDECI: Nonbond update at step 566840 UPDECI: Nonbond update at step 566860 UPDECI: Nonbond update at step 566880 DYNA> 566900 1133.80000 -3782.52997 2022.28229 -5804.81226 296.39107 DYNA PROP> 21.52710 -3762.35371 2082.21144 20.17626 2057.64542 DYNA INTERN> 688.69405 944.16015 0.00000 376.65641 306.04689 DYNA EXTERN> -1863.57912 -3718.40342 0.00000 -2538.38722 0.00000 DYNA PRESS> 0.00000 -1371.76362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 566900 UPDECI: Nonbond update at step 566920 UPDECI: Nonbond update at step 566940 UPDECI: Nonbond update at step 566960 UPDECI: Nonbond update at step 566980 DYNA> 567000 1134.00000 -3782.68556 2063.86640 -5846.55196 302.48575 DYNA PROP> 21.49103 -3762.04783 2123.98170 20.63773 1110.45292 DYNA INTERN> 658.50257 900.14608 0.00000 382.30812 301.92024 DYNA EXTERN> -1868.31866 -3709.70979 0.00000 -2511.40052 0.00000 DYNA PRESS> 0.00000 -740.30195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1134.00000 -3783.46567 2042.90311 -5826.36878 299.41331 AVER PROP> 21.40206 -3763.58975 2102.53447 19.87592 2186.82736 AVER INTERN> 665.46419 944.41783 0.00000 380.70174 305.76769 AVER EXTERN> -1852.76158 -3723.79932 0.00000 -2546.15933 0.00000 AVER PRESS> 0.00000 -1457.88490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1134.00000 1.36707 25.64423 26.50984 3.75849 FLUC PROP> 0.24717 0.67120 24.88684 1.35456 819.33371 FLUC INTERN> 18.32650 22.11202 0.00000 12.23876 13.11584 FLUC EXTERN> 18.77663 17.61083 0.00000 10.57060 0.00000 FLUC PRESS> 0.00000 546.22247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.96295235E-04 9.96295235E-04 E AT STEP 0 : -3764.0884 -3764.0884 CORR. COEFFICIENT : 0.42849484 0.42849484 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 567000 1134.00000 -3782.68556 2063.86640 -5846.55196 302.48575 DYNA PROP> 21.49103 -3767.06115 2123.98170 15.62441 1110.45292 DYNA INTERN> 658.50257 900.14608 0.00000 382.30812 301.92024 DYNA EXTERN> -1868.31866 -3709.70979 0.00000 -2511.40052 0.00000 DYNA PRESS> 0.00000 -740.30195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567000 UPDECI: Nonbond update at step 567020 UPDECI: Nonbond update at step 567040 UPDECI: Nonbond update at step 567060 UPDECI: Nonbond update at step 567080 DYNA> 567100 1134.20000 -3780.20305 2034.23317 -5814.43622 298.14262 DYNA PROP> 21.67113 -3762.06247 2096.23205 18.14057 2550.67036 DYNA INTERN> 667.98956 943.18480 0.00000 361.04946 332.37446 DYNA EXTERN> -1881.52701 -3725.44358 0.00000 -2512.06390 0.00000 DYNA PRESS> 0.00000 -1700.44691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567100 UPDECI: Nonbond update at step 567120 UPDECI: Nonbond update at step 567140 UPDECI: Nonbond update at step 567160 UPDECI: Nonbond update at step 567180 DYNA> 567200 1134.40000 -3781.49594 2000.04537 -5781.54131 293.13197 DYNA PROP> 21.63811 -3762.62912 2061.07122 18.86682 989.84018 DYNA INTERN> 701.14690 956.70479 0.00000 371.98828 299.66885 DYNA EXTERN> -1886.01825 -3692.06406 0.00000 -2532.96782 0.00000 DYNA PRESS> 0.00000 -659.89345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 567200 1134.40000 -3781.49594 2000.04537 -5781.54131 293.13197 DYNA PROP> 21.63811 -3767.72288 2061.07122 13.77306 989.84018 DYNA INTERN> 701.14690 956.70479 0.00000 371.98828 299.66885 DYNA EXTERN> -1886.01825 -3692.06406 0.00000 -2532.96782 0.00000 DYNA PRESS> 0.00000 -659.89345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567200 UPDECI: Nonbond update at step 567220 UPDECI: Nonbond update at step 567240 UPDECI: Nonbond update at step 567260 UPDECI: Nonbond update at step 567280 DYNA> 567300 1134.60000 -3783.45647 2044.62266 -5828.07913 299.66533 DYNA PROP> 21.23964 -3762.28427 2103.34958 21.17220 2380.44909 DYNA INTERN> 659.40195 907.90201 0.00000 388.41989 306.75572 DYNA EXTERN> -1857.58467 -3702.49670 0.00000 -2530.47732 0.00000 DYNA PRESS> 0.00000 -1586.96606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567300 UPDECI: Nonbond update at step 567320 UPDECI: Nonbond update at step 567340 UPDECI: Nonbond update at step 567360 UPDECI: Nonbond update at step 567380 DYNA> 567400 1134.80000 -3781.49431 2051.32139 -5832.81570 300.64712 DYNA PROP> 21.68860 -3762.25595 2112.14124 19.23836 1186.76864 DYNA INTERN> 672.20206 942.21194 0.00000 386.35038 297.30088 DYNA EXTERN> -1844.98655 -3759.26795 0.00000 -2526.62646 0.00000 DYNA PRESS> 0.00000 -791.17909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 567400 1134.80000 -3781.49431 2051.32139 -5832.81570 300.64712 DYNA PROP> 21.68860 -3758.12110 2112.14124 23.37321 1186.76864 DYNA INTERN> 672.20206 942.21194 0.00000 386.35038 297.30088 DYNA EXTERN> -1844.98655 -3759.26795 0.00000 -2526.62646 0.00000 DYNA PRESS> 0.00000 -791.17909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567400 UPDECI: Nonbond update at step 567420 UPDECI: Nonbond update at step 567440 UPDECI: Nonbond update at step 567460 UPDECI: Nonbond update at step 567480 DYNA> 567500 1135.00000 -3781.83717 2046.97932 -5828.81649 300.01073 DYNA PROP> 21.74877 -3762.31650 2107.60186 19.52067 2833.10700 DYNA INTERN> 714.73514 894.18286 0.00000 378.77765 308.95871 DYNA EXTERN> -1856.54736 -3745.47346 0.00000 -2523.45003 0.00000 DYNA PRESS> 0.00000 -1888.73800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567500 UPDECI: Nonbond update at step 567520 UPDECI: Nonbond update at step 567540 UPDECI: Nonbond update at step 567560 UPDECI: Nonbond update at step 567580 DYNA> 567600 1135.20000 -3781.28869 2070.68202 -5851.97071 303.48466 DYNA PROP> 21.54940 -3761.77010 2130.52408 19.51859 2889.71492 DYNA INTERN> 683.40575 940.17764 0.00000 378.24439 297.49999 DYNA EXTERN> -1876.74359 -3746.17149 0.00000 -2528.38340 0.00000 DYNA PRESS> 0.00000 -1926.47662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 567600 1135.20000 -3781.28869 2070.68202 -5851.97071 303.48466 DYNA PROP> 21.54940 -3765.80486 2130.52408 15.48383 2889.71492 DYNA INTERN> 683.40575 940.17764 0.00000 378.24439 297.49999 DYNA EXTERN> -1876.74359 -3746.17149 0.00000 -2528.38340 0.00000 DYNA PRESS> 0.00000 -1926.47662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567600 UPDECI: Nonbond update at step 567620 UPDECI: Nonbond update at step 567640 UPDECI: Nonbond update at step 567660 UPDECI: Nonbond update at step 567680 DYNA> 567700 1135.40000 -3782.70202 2063.69979 -5846.40181 302.46133 DYNA PROP> 21.38653 -3762.18979 2123.21184 20.51223 2374.45257 DYNA INTERN> 662.77617 975.98752 0.00000 373.73822 295.81139 DYNA EXTERN> -1873.70172 -3735.94094 0.00000 -2545.07245 0.00000 DYNA PRESS> 0.00000 -1582.96838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567700 UPDECI: Nonbond update at step 567720 UPDECI: Nonbond update at step 567740 UPDECI: Nonbond update at step 567760 UPDECI: Nonbond update at step 567780 DYNA> 567800 1135.60000 -3782.71896 2022.59388 -5805.31284 296.43674 DYNA PROP> 21.64090 -3762.24816 2082.74190 20.47080 2906.35716 DYNA INTERN> 681.08897 929.67932 0.00000 380.88739 308.94635 DYNA EXTERN> -1858.43381 -3698.31290 0.00000 -2549.16816 0.00000 DYNA PRESS> 0.00000 -1937.57144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 567800 1135.60000 -3782.71896 2022.59388 -5805.31284 296.43674 DYNA PROP> 21.64090 -3762.21904 2082.74190 20.49992 2906.35716 DYNA INTERN> 681.08897 929.67932 0.00000 380.88739 308.94635 DYNA EXTERN> -1858.43381 -3698.31290 0.00000 -2549.16816 0.00000 DYNA PRESS> 0.00000 -1937.57144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567800 UPDECI: Nonbond update at step 567820 UPDECI: Nonbond update at step 567840 UPDECI: Nonbond update at step 567860 UPDECI: Nonbond update at step 567880 DYNA> 567900 1135.80000 -3779.59513 2044.47635 -5824.07149 299.64389 DYNA PROP> 21.94340 -3760.90602 2106.23196 18.68911 1708.13601 DYNA INTERN> 728.51663 922.03347 0.00000 355.58257 296.17106 DYNA EXTERN> -1868.63389 -3721.45937 0.00000 -2536.28194 0.00000 DYNA PRESS> 0.00000 -1138.75734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 567900 UPDECI: Nonbond update at step 567920 UPDECI: Nonbond update at step 567940 UPDECI: Nonbond update at step 567960 UPDECI: Nonbond update at step 567980 DYNA> 568000 1136.00000 -3781.18000 2022.16586 -5803.34586 296.37401 DYNA PROP> 21.46180 -3760.98430 2082.61131 20.19570 2448.27936 DYNA INTERN> 663.15082 962.88298 0.00000 372.32302 304.76283 DYNA EXTERN> -1842.54124 -3732.70013 0.00000 -2531.22415 0.00000 DYNA PRESS> 0.00000 -1632.18624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1136.00000 -3781.94720 2042.08280 -5824.03000 299.29309 AVER PROP> 21.55020 -3761.91688 2102.17304 20.03032 2071.77056 AVER INTERN> 675.26765 936.66464 0.00000 379.21391 308.90442 AVER EXTERN> -1863.49491 -3729.92028 0.00000 -2530.66543 0.00000 AVER PRESS> 0.00000 -1381.18038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1136.00000 1.19582 23.81264 24.58747 3.49004 FLUC PROP> 0.22016 0.52110 23.11809 1.19414 840.97875 FLUC INTERN> 18.70347 21.67559 0.00000 12.01368 13.87461 FLUC EXTERN> 17.08294 21.03668 0.00000 11.73536 0.00000 FLUC PRESS> 0.00000 560.65250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.92095772E-04 8.92095772E-04 E AT STEP 0 : -3762.3634 -3762.3634 CORR. COEFFICIENT : 0.49419871 0.49419871 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 568000 1136.00000 -3781.18000 2022.16586 -5803.34586 296.37401 DYNA PROP> 21.46180 -3762.88934 2082.61131 18.29066 2448.27936 DYNA INTERN> 663.15082 962.88298 0.00000 372.32302 304.76283 DYNA EXTERN> -1842.54124 -3732.70013 0.00000 -2531.22415 0.00000 DYNA PRESS> 0.00000 -1632.18624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568000 UPDECI: Nonbond update at step 568020 UPDECI: Nonbond update at step 568040 UPDECI: Nonbond update at step 568060 UPDECI: Nonbond update at step 568080 DYNA> 568100 1136.20000 -3780.66273 2054.29976 -5834.96250 301.08364 DYNA PROP> 21.59057 -3760.95899 2115.48444 19.70374 1389.03352 DYNA INTERN> 676.29113 938.74598 0.00000 369.71047 284.84311 DYNA EXTERN> -1858.80457 -3706.51028 0.00000 -2539.23833 0.00000 DYNA PRESS> 0.00000 -926.02234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568100 UPDECI: Nonbond update at step 568120 UPDECI: Nonbond update at step 568140 UPDECI: Nonbond update at step 568160 UPDECI: Nonbond update at step 568180 DYNA> 568200 1136.40000 -3781.17801 2055.40274 -5836.58075 301.24529 DYNA PROP> 21.58026 -3761.38273 2116.04492 19.79527 1691.16808 DYNA INTERN> 661.12026 921.37688 0.00000 388.97483 301.06423 DYNA EXTERN> -1862.20565 -3717.98766 0.00000 -2528.92363 0.00000 DYNA PRESS> 0.00000 -1127.44539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 568200 1136.40000 -3781.17801 2055.40274 -5836.58075 301.24529 DYNA PROP> 21.58026 -3760.29693 2116.04492 20.88108 1691.16808 DYNA INTERN> 661.12026 921.37688 0.00000 388.97483 301.06423 DYNA EXTERN> -1862.20565 -3717.98766 0.00000 -2528.92363 0.00000 DYNA PRESS> 0.00000 -1127.44539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568200 UPDECI: Nonbond update at step 568220 UPDECI: Nonbond update at step 568240 UPDECI: Nonbond update at step 568260 UPDECI: Nonbond update at step 568280 DYNA> 568300 1136.60000 -3782.87205 2045.18264 -5828.05469 299.74741 DYNA PROP> 21.41551 -3761.38313 2104.30308 21.48892 1636.09702 DYNA INTERN> 675.26332 929.26815 0.00000 363.82787 304.16569 DYNA EXTERN> -1828.71373 -3742.20580 0.00000 -2529.66019 0.00000 DYNA PRESS> 0.00000 -1090.73135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568300 UPDECI: Nonbond update at step 568320 UPDECI: Nonbond update at step 568340 UPDECI: Nonbond update at step 568360 UPDECI: Nonbond update at step 568380 DYNA> 568400 1136.80000 -3782.65788 2078.73182 -5861.38970 304.66446 DYNA PROP> 21.03844 -3760.74728 2136.68530 21.91060 1440.04081 DYNA INTERN> 648.95814 958.91785 0.00000 371.39320 288.41651 DYNA EXTERN> -1852.97122 -3744.96464 0.00000 -2531.13954 0.00000 DYNA PRESS> 0.00000 -960.02720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 568400 1136.80000 -3782.65788 2078.73182 -5861.38970 304.66446 DYNA PROP> 21.03844 -3760.36681 2136.68530 22.29107 1440.04081 DYNA INTERN> 648.95814 958.91785 0.00000 371.39320 288.41651 DYNA EXTERN> -1852.97122 -3744.96464 0.00000 -2531.13954 0.00000 DYNA PRESS> 0.00000 -960.02720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568400 UPDECI: Nonbond update at step 568420 UPDECI: Nonbond update at step 568440 UPDECI: Nonbond update at step 568460 UPDECI: Nonbond update at step 568480 DYNA> 568500 1137.00000 -3780.03541 2031.03146 -5811.06687 297.67337 DYNA PROP> 21.63447 -3761.26675 2092.45153 18.76866 2889.21676 DYNA INTERN> 666.18835 974.09206 0.00000 358.44499 311.03637 DYNA EXTERN> -1843.83429 -3745.46934 0.00000 -2531.52500 0.00000 DYNA PRESS> 0.00000 -1926.14451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568500 UPDECI: Nonbond update at step 568520 UPDECI: Nonbond update at step 568540 UPDECI: Nonbond update at step 568560 UPDECI: Nonbond update at step 568580 DYNA> 568600 1137.20000 -3777.92630 2018.24979 -5796.17609 295.80006 DYNA PROP> 22.05359 -3761.22368 2081.93094 16.70262 1597.91116 DYNA INTERN> 687.26635 980.28256 0.00000 358.88755 305.92560 DYNA EXTERN> -1847.19889 -3762.35479 0.00000 -2518.98448 0.00000 DYNA PRESS> 0.00000 -1065.27411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 568600 1137.20000 -3777.92630 2018.24979 -5796.17609 295.80006 DYNA PROP> 22.05359 -3761.07878 2081.93094 16.84752 1597.91116 DYNA INTERN> 687.26635 980.28256 0.00000 358.88755 305.92560 DYNA EXTERN> -1847.19889 -3762.35479 0.00000 -2518.98448 0.00000 DYNA PRESS> 0.00000 -1065.27411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568600 UPDECI: Nonbond update at step 568620 UPDECI: Nonbond update at step 568640 UPDECI: Nonbond update at step 568660 UPDECI: Nonbond update at step 568680 DYNA> 568700 1137.40000 -3779.94576 2030.16906 -5810.11482 297.54698 DYNA PROP> 21.94290 -3761.39049 2092.30099 18.55527 2809.00294 DYNA INTERN> 682.91407 928.94305 0.00000 398.18391 303.69964 DYNA EXTERN> -1852.24130 -3731.97591 0.00000 -2539.63827 0.00000 DYNA PRESS> 0.00000 -1872.66863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568700 UPDECI: Nonbond update at step 568720 UPDECI: Nonbond update at step 568740 UPDECI: Nonbond update at step 568760 UPDECI: Nonbond update at step 568780 DYNA> 568800 1137.60000 -3779.91966 2100.24634 -5880.16600 307.81769 DYNA PROP> 21.65237 -3760.20612 2160.80216 19.71354 1578.42267 DYNA INTERN> 683.25169 929.57444 0.00000 357.65866 299.47157 DYNA EXTERN> -1880.56711 -3740.36602 0.00000 -2529.18923 0.00000 DYNA PRESS> 0.00000 -1052.28178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 568800 1137.60000 -3779.91966 2100.24634 -5880.16600 307.81769 DYNA PROP> 21.65237 -3764.39762 2160.80216 15.52203 1578.42267 DYNA INTERN> 683.25169 929.57444 0.00000 357.65866 299.47157 DYNA EXTERN> -1880.56711 -3740.36602 0.00000 -2529.18923 0.00000 DYNA PRESS> 0.00000 -1052.28178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568800 UPDECI: Nonbond update at step 568820 UPDECI: Nonbond update at step 568840 UPDECI: Nonbond update at step 568860 UPDECI: Nonbond update at step 568880 DYNA> 568900 1137.80000 -3780.83850 2051.70839 -5832.54688 300.70384 DYNA PROP> 21.51660 -3759.49351 2111.10475 21.34499 1365.84615 DYNA INTERN> 662.83452 957.37772 0.00000 370.12991 282.36843 DYNA EXTERN> -1855.61357 -3733.43479 0.00000 -2516.20910 0.00000 DYNA PRESS> 0.00000 -910.56410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 568900 UPDECI: Nonbond update at step 568920 UPDECI: Nonbond update at step 568940 UPDECI: Nonbond update at step 568960 UPDECI: Nonbond update at step 568980 DYNA> 569000 1138.00000 -3779.82097 2070.02902 -5849.84999 303.38896 DYNA PROP> 21.79118 -3760.19978 2130.11669 19.62119 3085.84010 DYNA INTERN> 696.90494 938.50052 0.00000 395.29256 296.67446 DYNA EXTERN> -1898.72664 -3751.08338 0.00000 -2527.41245 0.00000 DYNA PRESS> 0.00000 -2057.22673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1138.00000 -3780.86079 2046.86435 -5827.72514 299.99388 AVER PROP> 21.60293 -3760.76461 2107.14897 20.09619 2055.32215 AVER INTERN> 680.29743 940.60935 0.00000 373.55964 304.72277 AVER EXTERN> -1862.55737 -3734.53487 0.00000 -2529.82208 0.00000 AVER PRESS> 0.00000 -1370.21476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1138.00000 1.21055 25.81168 26.32759 3.78303 FLUC PROP> 0.21595 0.60629 25.22082 1.15033 646.74361 FLUC INTERN> 17.00004 20.82207 0.00000 14.39702 11.72827 FLUC EXTERN> 19.35920 18.71664 0.00000 7.44233 0.00000 FLUC PRESS> 0.00000 431.16241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.47911672E-03 1.47911672E-03 E AT STEP 0 : -3761.5049 -3761.5049 CORR. COEFFICIENT : 0.70425314 0.70425314 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 569000 1138.00000 -3779.82097 2070.02902 -5849.84999 303.38896 DYNA PROP> 21.79118 -3756.70524 2130.11669 23.11573 3085.84010 DYNA INTERN> 696.90494 938.50052 0.00000 395.29256 296.67446 DYNA EXTERN> -1898.72664 -3751.08338 0.00000 -2527.41245 0.00000 DYNA PRESS> 0.00000 -2057.22673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569000 UPDECI: Nonbond update at step 569020 UPDECI: Nonbond update at step 569040 UPDECI: Nonbond update at step 569060 UPDECI: Nonbond update at step 569080 DYNA> 569100 1138.20000 -3779.43875 2027.47682 -5806.91557 297.15239 DYNA PROP> 21.62498 -3759.92638 2087.23807 19.51237 2561.20202 DYNA INTERN> 704.65234 917.17425 0.00000 379.11565 303.27705 DYNA EXTERN> -1880.12885 -3702.00363 0.00000 -2529.00238 0.00000 DYNA PRESS> 0.00000 -1707.46801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569100 UPDECI: Nonbond update at step 569120 UPDECI: Nonbond update at step 569140 UPDECI: Nonbond update at step 569160 UPDECI: Nonbond update at step 569180 DYNA> 569200 1138.40000 -3778.19141 2056.47942 -5834.67082 301.40309 DYNA PROP> 21.75312 -3760.07094 2117.69801 18.12047 1986.90927 DYNA INTERN> 694.35485 899.57533 0.00000 376.83938 308.99793 DYNA EXTERN> -1863.25513 -3722.62906 0.00000 -2528.55412 0.00000 DYNA PRESS> 0.00000 -1324.60618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 569200 1138.40000 -3778.19141 2056.47942 -5834.67082 301.40309 DYNA PROP> 21.75312 -3759.39926 2117.69801 18.79215 1986.90927 DYNA INTERN> 694.35485 899.57533 0.00000 376.83938 308.99793 DYNA EXTERN> -1863.25513 -3722.62906 0.00000 -2528.55412 0.00000 DYNA PRESS> 0.00000 -1324.60618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569200 UPDECI: Nonbond update at step 569220 UPDECI: Nonbond update at step 569240 UPDECI: Nonbond update at step 569260 UPDECI: Nonbond update at step 569280 DYNA> 569300 1138.60000 -3781.24181 2086.47775 -5867.71956 305.79973 DYNA PROP> 21.43248 -3760.52474 2145.76276 20.71707 2750.35610 DYNA INTERN> 669.14795 933.92055 0.00000 369.11082 279.71239 DYNA EXTERN> -1870.22066 -3705.46881 0.00000 -2543.92180 0.00000 DYNA PRESS> 0.00000 -1833.57073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569300 UPDECI: Nonbond update at step 569320 UPDECI: Nonbond update at step 569340 UPDECI: Nonbond update at step 569360 UPDECI: Nonbond update at step 569380 DYNA> 569400 1138.80000 -3780.07024 2056.26783 -5836.33806 301.37208 DYNA PROP> 21.67950 -3760.16784 2116.38479 19.90239 2393.01885 DYNA INTERN> 691.19642 945.10660 0.00000 387.74134 288.55872 DYNA EXTERN> -1852.30015 -3769.64303 0.00000 -2526.99796 0.00000 DYNA PRESS> 0.00000 -1595.34590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 569400 1138.80000 -3780.07024 2056.26783 -5836.33806 301.37208 DYNA PROP> 21.67950 -3763.81406 2116.38479 16.25617 2393.01885 DYNA INTERN> 691.19642 945.10660 0.00000 387.74134 288.55872 DYNA EXTERN> -1852.30015 -3769.64303 0.00000 -2526.99796 0.00000 DYNA PRESS> 0.00000 -1595.34590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569400 UPDECI: Nonbond update at step 569420 UPDECI: Nonbond update at step 569440 UPDECI: Nonbond update at step 569460 UPDECI: Nonbond update at step 569480 DYNA> 569500 1139.00000 -3779.21086 2015.60904 -5794.81990 295.41302 DYNA PROP> 21.86534 -3759.30438 2076.12557 19.90648 1633.75588 DYNA INTERN> 719.64574 945.60252 0.00000 361.46841 295.58044 DYNA EXTERN> -1858.68286 -3741.32851 0.00000 -2517.10564 0.00000 DYNA PRESS> 0.00000 -1089.17058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569500 UPDECI: Nonbond update at step 569520 UPDECI: Nonbond update at step 569540 UPDECI: Nonbond update at step 569560 UPDECI: Nonbond update at step 569580 DYNA> 569600 1139.20000 -3779.27586 2033.63921 -5812.91508 298.05557 DYNA PROP> 21.60364 -3759.19850 2094.17625 20.07737 1248.11916 DYNA INTERN> 694.55657 953.56759 0.00000 351.93066 295.56328 DYNA EXTERN> -1861.84069 -3727.64254 0.00000 -2519.04996 0.00000 DYNA PRESS> 0.00000 -832.07944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 569600 1139.20000 -3779.27586 2033.63921 -5812.91508 298.05557 DYNA PROP> 21.60364 -3754.55787 2094.17625 24.71799 1248.11916 DYNA INTERN> 694.55657 953.56759 0.00000 351.93066 295.56328 DYNA EXTERN> -1861.84069 -3727.64254 0.00000 -2519.04996 0.00000 DYNA PRESS> 0.00000 -832.07944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569600 UPDECI: Nonbond update at step 569620 UPDECI: Nonbond update at step 569640 UPDECI: Nonbond update at step 569660 UPDECI: Nonbond update at step 569680 DYNA> 569700 1139.40000 -3778.38007 2006.32892 -5784.70899 294.05290 DYNA PROP> 21.70165 -3758.84464 2066.83026 19.53543 2069.46038 DYNA INTERN> 681.33131 975.62052 0.00000 388.53169 311.17373 DYNA EXTERN> -1880.87882 -3728.46681 0.00000 -2532.02062 0.00000 DYNA PRESS> 0.00000 -1379.64026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569700 UPDECI: Nonbond update at step 569720 UPDECI: Nonbond update at step 569740 UPDECI: Nonbond update at step 569760 UPDECI: Nonbond update at step 569780 DYNA> 569800 1139.60000 -3780.20382 2086.19020 -5866.39402 305.75758 DYNA PROP> 21.42961 -3759.08269 2145.13233 21.12113 3271.38807 DYNA INTERN> 672.89219 909.97664 0.00000 382.87311 282.13124 DYNA EXTERN> -1888.46396 -3688.08855 0.00000 -2537.71469 0.00000 DYNA PRESS> 0.00000 -2180.92538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 569800 1139.60000 -3780.20382 2086.19020 -5866.39402 305.75758 DYNA PROP> 21.42961 -3772.25415 2145.13233 7.94967 3271.38807 DYNA INTERN> 672.89219 909.97664 0.00000 382.87311 282.13124 DYNA EXTERN> -1888.46396 -3688.08855 0.00000 -2537.71469 0.00000 DYNA PRESS> 0.00000 -2180.92538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569800 UPDECI: Nonbond update at step 569820 UPDECI: Nonbond update at step 569840 UPDECI: Nonbond update at step 569860 UPDECI: Nonbond update at step 569880 DYNA> 569900 1139.80000 -3779.52345 2070.68166 -5850.20511 303.48461 DYNA PROP> 21.13085 -3758.04774 2128.69477 21.47571 1016.04871 DYNA INTERN> 647.67483 944.97361 0.00000 370.20232 305.38759 DYNA EXTERN> -1863.77577 -3727.62576 0.00000 -2527.04193 0.00000 DYNA PRESS> 0.00000 -677.36581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 569900 UPDECI: Nonbond update at step 569920 UPDECI: Nonbond update at step 569940 UPDECI: Nonbond update at step 569960 UPDECI: Nonbond update at step 569980 DYNA> 570000 1140.00000 -3778.68235 2054.55662 -5833.23897 301.12128 DYNA PROP> 21.68310 -3759.01322 2114.73532 19.66913 3422.91431 DYNA INTERN> 702.18270 927.27855 0.00000 410.64260 293.38477 DYNA EXTERN> -1888.30917 -3742.25717 0.00000 -2536.16125 0.00000 DYNA PRESS> 0.00000 -2281.94287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1140.00000 -3779.46623 2044.54327 -5824.00950 299.65370 AVER PROP> 21.58169 -3759.47562 2104.52589 19.99062 2111.41869 AVER INTERN> 680.46810 938.71708 0.00000 383.42080 299.74990 AVER EXTERN> -1872.03288 -3725.80599 0.00000 -2528.52652 0.00000 AVER PRESS> 0.00000 -1407.61246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1140.00000 1.31877 24.70638 25.58040 3.62103 FLUC PROP> 0.23853 0.62744 23.93381 1.28577 773.16270 FLUC INTERN> 18.57097 21.05899 0.00000 13.02459 11.75230 FLUC EXTERN> 18.03712 19.75743 0.00000 7.17570 0.00000 FLUC PRESS> 0.00000 515.44180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.74820154E-03 1.74820154E-03 E AT STEP 0 : -3760.3506 -3760.3506 CORR. COEFFICIENT : 0.80431698 0.80431698 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 570000 1140.00000 -3778.68235 2054.55662 -5833.23897 301.12128 DYNA PROP> 21.68310 -3765.08666 2114.73532 13.59569 3422.91431 DYNA INTERN> 702.18270 927.27855 0.00000 410.64260 293.38477 DYNA EXTERN> -1888.30917 -3742.25717 0.00000 -2536.16125 0.00000 DYNA PRESS> 0.00000 -2281.94287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570000 UPDECI: Nonbond update at step 570020 UPDECI: Nonbond update at step 570040 UPDECI: Nonbond update at step 570060 UPDECI: Nonbond update at step 570080 DYNA> 570100 1140.20000 -3779.68978 2087.57106 -5867.26084 305.95997 DYNA PROP> 21.51305 -3759.42622 2147.43977 20.26356 2208.06041 DYNA INTERN> 657.60392 917.78354 0.00000 373.31483 296.94774 DYNA EXTERN> -1874.46365 -3717.22111 0.00000 -2521.22612 0.00000 DYNA PRESS> 0.00000 -1472.04028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570100 UPDECI: Nonbond update at step 570120 UPDECI: Nonbond update at step 570140 UPDECI: Nonbond update at step 570160 UPDECI: Nonbond update at step 570180 DYNA> 570200 1140.40000 -3778.87278 2046.22315 -5825.09593 299.89991 DYNA PROP> 21.53284 -3758.25912 2106.18047 20.61366 1781.53810 DYNA INTERN> 670.65177 967.67492 0.00000 369.92505 293.88371 DYNA EXTERN> -1892.62527 -3719.50999 0.00000 -2515.09613 0.00000 DYNA PRESS> 0.00000 -1187.69206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 570200 1140.40000 -3778.87278 2046.22315 -5825.09593 299.89991 DYNA PROP> 21.53284 -3752.83387 2106.18047 26.03891 1781.53810 DYNA INTERN> 670.65177 967.67492 0.00000 369.92505 293.88371 DYNA EXTERN> -1892.62527 -3719.50999 0.00000 -2515.09613 0.00000 DYNA PRESS> 0.00000 -1187.69206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570200 UPDECI: Nonbond update at step 570220 UPDECI: Nonbond update at step 570240 UPDECI: Nonbond update at step 570260 UPDECI: Nonbond update at step 570280 DYNA> 570300 1140.60000 -3779.98184 2055.66508 -5835.64692 301.28374 DYNA PROP> 21.34508 -3758.57240 2114.21565 21.40944 2382.45717 DYNA INTERN> 671.96599 924.91534 0.00000 381.82230 306.56224 DYNA EXTERN> -1886.62146 -3713.02541 0.00000 -2521.26594 0.00000 DYNA PRESS> 0.00000 -1588.30478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570300 UPDECI: Nonbond update at step 570320 UPDECI: Nonbond update at step 570340 UPDECI: Nonbond update at step 570360 UPDECI: Nonbond update at step 570380 DYNA> 570400 1140.80000 -3777.47468 2043.73992 -5821.21459 299.53596 DYNA PROP> 21.48411 -3758.58233 2104.11076 18.89235 1384.92768 DYNA INTERN> 665.23466 978.05338 0.00000 384.28051 280.17221 DYNA EXTERN> -1884.19094 -3721.62245 0.00000 -2523.14197 0.00000 DYNA PRESS> 0.00000 -923.28512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 570400 1140.80000 -3777.47468 2043.73992 -5821.21459 299.53596 DYNA PROP> 21.48411 -3761.40228 2104.11076 16.07240 1384.92768 DYNA INTERN> 665.23466 978.05338 0.00000 384.28051 280.17221 DYNA EXTERN> -1884.19094 -3721.62245 0.00000 -2523.14197 0.00000 DYNA PRESS> 0.00000 -923.28512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570400 UPDECI: Nonbond update at step 570420 UPDECI: Nonbond update at step 570440 UPDECI: Nonbond update at step 570460 UPDECI: Nonbond update at step 570480 DYNA> 570500 1141.00000 -3778.24160 2019.39301 -5797.63461 295.96761 DYNA PROP> 21.56072 -3758.54507 2078.95668 19.69654 2040.72803 DYNA INTERN> 670.61022 945.09924 0.00000 393.95692 315.23135 DYNA EXTERN> -1848.73533 -3739.43442 0.00000 -2534.36258 0.00000 DYNA PRESS> 0.00000 -1360.48536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570500 UPDECI: Nonbond update at step 570520 UPDECI: Nonbond update at step 570540 UPDECI: Nonbond update at step 570560 UPDECI: Nonbond update at step 570580 DYNA> 570600 1141.20000 -3777.80748 2037.14212 -5814.94960 298.56897 DYNA PROP> 21.72836 -3758.20126 2096.99201 19.60622 2507.32208 DYNA INTERN> 685.10110 945.56000 0.00000 373.10642 297.24044 DYNA EXTERN> -1850.64232 -3735.38466 0.00000 -2529.93058 0.00000 DYNA PRESS> 0.00000 -1671.54805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 570600 1141.20000 -3777.80748 2037.14212 -5814.94960 298.56897 DYNA PROP> 21.72836 -3755.85630 2096.99201 21.95117 2507.32208 DYNA INTERN> 685.10110 945.56000 0.00000 373.10642 297.24044 DYNA EXTERN> -1850.64232 -3735.38466 0.00000 -2529.93058 0.00000 DYNA PRESS> 0.00000 -1671.54805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570600 UPDECI: Nonbond update at step 570620 UPDECI: Nonbond update at step 570640 UPDECI: Nonbond update at step 570660 UPDECI: Nonbond update at step 570680 DYNA> 570700 1141.40000 -3779.03132 2086.79957 -5865.83089 305.84689 DYNA PROP> 21.29777 -3757.91052 2144.80920 21.12080 1248.64261 DYNA INTERN> 637.95089 962.94355 0.00000 352.10432 307.80300 DYNA EXTERN> -1859.07463 -3744.72066 0.00000 -2522.83736 0.00000 DYNA PRESS> 0.00000 -832.42841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570700 UPDECI: Nonbond update at step 570720 UPDECI: Nonbond update at step 570740 UPDECI: Nonbond update at step 570760 UPDECI: Nonbond update at step 570780 DYNA> 570800 1141.60000 -3777.37196 2041.90159 -5819.27356 299.26653 DYNA PROP> 21.48870 -3758.57965 2101.96821 18.79231 2595.08312 DYNA INTERN> 665.44852 970.83226 0.00000 362.69149 306.45827 DYNA EXTERN> -1866.23651 -3732.69738 0.00000 -2525.77021 0.00000 DYNA PRESS> 0.00000 -1730.05541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 570800 1141.60000 -3777.37196 2041.90159 -5819.27356 299.26653 DYNA PROP> 21.48870 -3754.13340 2101.96821 23.23856 2595.08312 DYNA INTERN> 665.44852 970.83226 0.00000 362.69149 306.45827 DYNA EXTERN> -1866.23651 -3732.69738 0.00000 -2525.77021 0.00000 DYNA PRESS> 0.00000 -1730.05541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570800 UPDECI: Nonbond update at step 570820 UPDECI: Nonbond update at step 570840 UPDECI: Nonbond update at step 570860 UPDECI: Nonbond update at step 570880 DYNA> 570900 1141.80000 -3778.70701 2085.82855 -5864.53556 305.70458 DYNA PROP> 21.25343 -3758.55444 2144.76338 20.15257 4418.16160 DYNA INTERN> 664.62240 937.08112 0.00000 369.96382 311.53917 DYNA EXTERN> -1881.83790 -3732.50131 0.00000 -2533.40288 0.00000 DYNA PRESS> 0.00000 -2945.44107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 570900 UPDECI: Nonbond update at step 570920 UPDECI: Nonbond update at step 570940 UPDECI: Nonbond update at step 570960 UPDECI: Nonbond update at step 570980 DYNA> 571000 1142.00000 -3777.26078 2075.92173 -5853.18251 304.25261 DYNA PROP> 21.33537 -3757.70174 2134.99979 19.55904 1951.78349 DYNA INTERN> 668.67174 960.02915 0.00000 354.35774 300.64561 DYNA EXTERN> -1866.86672 -3735.82658 0.00000 -2534.19344 0.00000 DYNA PRESS> 0.00000 -1301.18900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1142.00000 -3778.28936 2049.23291 -5827.52227 300.34103 AVER PROP> 21.48601 -3758.43917 2108.78426 19.85019 2098.66738 AVER INTERN> 676.90253 946.95328 0.00000 373.69385 303.98541 AVER EXTERN> -1872.14153 -3730.43900 0.00000 -2526.47682 0.00000 AVER PRESS> 0.00000 -1399.11159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1142.00000 1.27554 24.09213 24.86066 3.53101 FLUC PROP> 0.23495 0.45738 23.37887 1.27800 858.20197 FLUC INTERN> 17.47341 21.51875 0.00000 15.82985 12.18388 FLUC EXTERN> 19.08995 13.02061 0.00000 7.62699 0.00000 FLUC PRESS> 0.00000 572.13465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08921407E-03 1.08921407E-03 E AT STEP 0 : -3758.9843 -3758.9843 CORR. COEFFICIENT : 0.68746211 0.68746211 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 571000 1142.00000 -3777.26078 2075.92173 -5853.18251 304.25261 DYNA PROP> 21.33537 -3764.48519 2134.99979 12.77559 1951.78349 DYNA INTERN> 668.67174 960.02915 0.00000 354.35774 300.64561 DYNA EXTERN> -1866.86672 -3735.82658 0.00000 -2534.19344 0.00000 DYNA PRESS> 0.00000 -1301.18900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571000 UPDECI: Nonbond update at step 571020 UPDECI: Nonbond update at step 571040 UPDECI: Nonbond update at step 571060 UPDECI: Nonbond update at step 571080 DYNA> 571100 1142.20000 -3776.31441 2015.04320 -5791.35762 295.33009 DYNA PROP> 21.59146 -3757.41035 2075.27669 18.90406 3064.50975 DYNA INTERN> 708.18848 976.09072 0.00000 378.83043 299.19752 DYNA EXTERN> -1897.92891 -3726.52276 0.00000 -2529.21308 0.00000 DYNA PRESS> 0.00000 -2043.00650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571100 UPDECI: Nonbond update at step 571120 UPDECI: Nonbond update at step 571140 UPDECI: Nonbond update at step 571160 UPDECI: Nonbond update at step 571180 DYNA> 571200 1142.40000 -3778.57367 2062.01704 -5840.59071 302.21470 DYNA PROP> 21.11690 -3757.27340 2119.22157 21.30027 1554.37003 DYNA INTERN> 642.49280 940.91718 0.00000 387.38389 306.34302 DYNA EXTERN> -1880.92963 -3701.67033 0.00000 -2535.12765 0.00000 DYNA PRESS> 0.00000 -1036.24669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 571200 1142.40000 -3778.57367 2062.01704 -5840.59071 302.21470 DYNA PROP> 21.11690 -3763.19017 2119.22157 15.38350 1554.37003 DYNA INTERN> 642.49280 940.91718 0.00000 387.38389 306.34302 DYNA EXTERN> -1880.92963 -3701.67033 0.00000 -2535.12765 0.00000 DYNA PRESS> 0.00000 -1036.24669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571200 UPDECI: Nonbond update at step 571220 UPDECI: Nonbond update at step 571240 UPDECI: Nonbond update at step 571260 UPDECI: Nonbond update at step 571280 DYNA> 571300 1142.60000 -3776.32807 2002.56538 -5778.89345 293.50131 DYNA PROP> 21.56450 -3757.25539 2062.39534 19.07268 2126.85120 DYNA INTERN> 694.16210 973.48461 0.00000 385.85877 301.61390 DYNA EXTERN> -1886.38614 -3720.42461 0.00000 -2527.20209 0.00000 DYNA PRESS> 0.00000 -1417.90080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571300 UPDECI: Nonbond update at step 571320 UPDECI: Nonbond update at step 571340 UPDECI: Nonbond update at step 571360 UPDECI: Nonbond update at step 571380 DYNA> 571400 1142.80000 -3777.42479 2056.53782 -5833.96261 301.41165 DYNA PROP> 21.23879 -3756.46795 2114.94560 20.95684 2138.89343 DYNA INTERN> 674.25638 938.79615 0.00000 390.89678 281.35809 DYNA EXTERN> -1879.23346 -3722.23605 0.00000 -2517.80051 0.00000 DYNA PRESS> 0.00000 -1425.92896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 571400 1142.80000 -3777.42479 2056.53782 -5833.96261 301.41165 DYNA PROP> 21.23879 -3757.29745 2114.94560 20.12735 2138.89343 DYNA INTERN> 674.25638 938.79615 0.00000 390.89678 281.35809 DYNA EXTERN> -1879.23346 -3722.23605 0.00000 -2517.80051 0.00000 DYNA PRESS> 0.00000 -1425.92896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571400 UPDECI: Nonbond update at step 571420 UPDECI: Nonbond update at step 571440 UPDECI: Nonbond update at step 571460 UPDECI: Nonbond update at step 571480 DYNA> 571500 1143.00000 -3774.10618 1987.93594 -5762.04212 291.35718 DYNA PROP> 22.01507 -3756.41250 2049.47439 17.69368 1571.78519 DYNA INTERN> 709.86389 941.40681 0.00000 383.66328 308.47970 DYNA EXTERN> -1867.67816 -3738.14106 0.00000 -2499.63658 0.00000 DYNA PRESS> 0.00000 -1047.85679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571500 UPDECI: Nonbond update at step 571520 UPDECI: Nonbond update at step 571540 UPDECI: Nonbond update at step 571560 UPDECI: Nonbond update at step 571580 DYNA> 571600 1143.20000 -3777.20563 2078.96164 -5856.16727 304.69815 DYNA PROP> 21.47937 -3755.47290 2137.72716 21.73272 1122.22979 DYNA INTERN> 677.27938 930.18691 0.00000 382.73097 297.56212 DYNA EXTERN> -1864.56919 -3775.64625 0.00000 -2503.71121 0.00000 DYNA PRESS> 0.00000 -748.15319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 571600 1143.20000 -3777.20563 2078.96164 -5856.16727 304.69815 DYNA PROP> 21.47937 -3750.39823 2137.72716 26.80740 1122.22979 DYNA INTERN> 677.27938 930.18691 0.00000 382.73097 297.56212 DYNA EXTERN> -1864.56919 -3775.64625 0.00000 -2503.71121 0.00000 DYNA PRESS> 0.00000 -748.15319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571600 UPDECI: Nonbond update at step 571620 UPDECI: Nonbond update at step 571640 UPDECI: Nonbond update at step 571660 UPDECI: Nonbond update at step 571680 DYNA> 571700 1143.40000 -3777.25697 2051.53930 -5828.79627 300.67906 DYNA PROP> 21.34343 -3755.55505 2109.76071 21.70192 2320.88571 DYNA INTERN> 703.33885 931.47339 0.00000 383.54927 292.90893 DYNA EXTERN> -1903.96573 -3720.51275 0.00000 -2515.58824 0.00000 DYNA PRESS> 0.00000 -1547.25714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571700 UPDECI: Nonbond update at step 571720 UPDECI: Nonbond update at step 571740 UPDECI: Nonbond update at step 571760 UPDECI: Nonbond update at step 571780 DYNA> 571800 1143.60000 -3774.55383 2065.89111 -5840.44494 302.78249 DYNA PROP> 21.60559 -3755.25997 2125.96084 19.29386 2232.09412 DYNA INTERN> 680.31602 924.57400 0.00000 389.08543 307.65621 DYNA EXTERN> -1910.39701 -3714.15722 0.00000 -2517.52238 0.00000 DYNA PRESS> 0.00000 -1488.06275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 571800 1143.60000 -3774.55383 2065.89111 -5840.44494 302.78249 DYNA PROP> 21.60559 -3747.25114 2125.96084 27.30270 2232.09412 DYNA INTERN> 680.31602 924.57400 0.00000 389.08543 307.65621 DYNA EXTERN> -1910.39701 -3714.15722 0.00000 -2517.52238 0.00000 DYNA PRESS> 0.00000 -1488.06275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571800 UPDECI: Nonbond update at step 571820 UPDECI: Nonbond update at step 571840 UPDECI: Nonbond update at step 571860 UPDECI: Nonbond update at step 571880 DYNA> 571900 1143.80000 -3774.31982 2052.20501 -5826.52483 300.77662 DYNA PROP> 21.56173 -3754.62776 2111.78600 19.69206 1611.62884 DYNA INTERN> 675.28975 952.91841 0.00000 382.48988 289.20976 DYNA EXTERN> -1869.29377 -3738.96351 0.00000 -2518.17534 0.00000 DYNA PRESS> 0.00000 -1074.41922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 571900 UPDECI: Nonbond update at step 571920 UPDECI: Nonbond update at step 571940 UPDECI: Nonbond update at step 571960 UPDECI: Nonbond update at step 571980 DYNA> 572000 1144.00000 -3775.05876 2056.72399 -5831.78275 301.43894 DYNA PROP> 21.45428 -3755.06128 2115.69817 19.99747 3530.00751 DYNA INTERN> 683.47012 965.81857 0.00000 362.75093 309.57168 DYNA EXTERN> -1909.47719 -3722.95875 0.00000 -2520.95811 0.00000 DYNA PRESS> 0.00000 -2353.33834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1144.00000 -3776.05221 2046.35771 -5822.40993 299.91963 AVER PROP> 21.51494 -3756.23174 2105.81551 19.82048 2124.65530 AVER INTERN> 681.74745 944.71210 0.00000 378.40519 302.40457 AVER EXTERN> -1883.56398 -3727.30142 0.00000 -2518.81383 0.00000 AVER PRESS> 0.00000 -1416.43687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1144.00000 1.57396 25.35153 26.02263 3.71559 FLUC PROP> 0.25444 1.10673 24.66944 1.28693 752.23869 FLUC INTERN> 18.56345 20.07060 0.00000 13.13147 12.70105 FLUC EXTERN> 19.90922 17.21708 0.00000 9.82186 0.00000 FLUC PRESS> 0.00000 501.49246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.64536171E-03 3.64536171E-03 E AT STEP 0 : -3758.0562 -3758.0562 CORR. COEFFICIENT : 0.95084316 0.95084316 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 572000 1144.00000 -3775.05876 2056.72399 -5831.78275 301.43894 DYNA PROP> 21.45428 -3756.58766 2115.69817 18.47110 3530.00751 DYNA INTERN> 683.47012 965.81857 0.00000 362.75093 309.57168 DYNA EXTERN> -1909.47719 -3722.95875 0.00000 -2520.95811 0.00000 DYNA PRESS> 0.00000 -2353.33834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572000 UPDECI: Nonbond update at step 572020 UPDECI: Nonbond update at step 572040 UPDECI: Nonbond update at step 572060 UPDECI: Nonbond update at step 572080 DYNA> 572100 1144.20000 -3775.13263 2075.98343 -5851.11606 304.26165 DYNA PROP> 21.50217 -3754.91457 2135.09086 20.21807 1610.37311 DYNA INTERN> 657.63068 952.03597 0.00000 376.95944 277.67228 DYNA EXTERN> -1873.84252 -3717.66729 0.00000 -2523.90462 0.00000 DYNA PRESS> 0.00000 -1073.58208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572100 UPDECI: Nonbond update at step 572120 UPDECI: Nonbond update at step 572140 UPDECI: Nonbond update at step 572160 UPDECI: Nonbond update at step 572180 DYNA> 572200 1144.40000 -3775.37053 2060.67151 -5836.04204 302.01750 DYNA PROP> 21.46488 -3754.85781 2120.10037 20.51272 746.05737 DYNA INTERN> 667.38204 947.08356 0.00000 375.68184 288.73666 DYNA EXTERN> -1899.05109 -3701.61787 0.00000 -2514.25719 0.00000 DYNA PRESS> 0.00000 -497.37158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 572200 1144.40000 -3775.37053 2060.67151 -5836.04204 302.01750 DYNA PROP> 21.46488 -3755.57835 2120.10037 19.79217 746.05737 DYNA INTERN> 667.38204 947.08356 0.00000 375.68184 288.73666 DYNA EXTERN> -1899.05109 -3701.61787 0.00000 -2514.25719 0.00000 DYNA PRESS> 0.00000 -497.37158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572200 UPDECI: Nonbond update at step 572220 UPDECI: Nonbond update at step 572240 UPDECI: Nonbond update at step 572260 UPDECI: Nonbond update at step 572280 DYNA> 572300 1144.60000 -3775.03859 2058.69695 -5833.73554 301.72810 DYNA PROP> 21.52159 -3755.02189 2118.48168 20.01670 2040.73081 DYNA INTERN> 684.99630 952.97503 0.00000 365.30805 279.82767 DYNA EXTERN> -1868.58304 -3737.06489 0.00000 -2511.19466 0.00000 DYNA PRESS> 0.00000 -1360.48721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572300 UPDECI: Nonbond update at step 572320 UPDECI: Nonbond update at step 572340 UPDECI: Nonbond update at step 572360 UPDECI: Nonbond update at step 572380 DYNA> 572400 1144.80000 -3775.76865 2042.04972 -5817.81837 299.28824 DYNA PROP> 21.49494 -3755.55871 2101.55720 20.20994 400.67429 DYNA INTERN> 659.80364 943.17320 0.00000 373.34331 283.91908 DYNA EXTERN> -1842.77576 -3722.92537 0.00000 -2512.35647 0.00000 DYNA PRESS> 0.00000 -267.11620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 572400 1144.80000 -3775.76865 2042.04972 -5817.81837 299.28824 DYNA PROP> 21.49494 -3759.88258 2101.55720 15.88607 400.67429 DYNA INTERN> 659.80364 943.17320 0.00000 373.34331 283.91908 DYNA EXTERN> -1842.77576 -3722.92537 0.00000 -2512.35647 0.00000 DYNA PRESS> 0.00000 -267.11620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572400 UPDECI: Nonbond update at step 572420 UPDECI: Nonbond update at step 572440 UPDECI: Nonbond update at step 572460 UPDECI: Nonbond update at step 572480 DYNA> 572500 1145.00000 -3774.13049 2027.81281 -5801.94330 297.20164 DYNA PROP> 21.75060 -3755.91752 2088.68599 18.21297 1703.25774 DYNA INTERN> 687.79357 948.17889 0.00000 365.14387 305.30206 DYNA EXTERN> -1869.35264 -3712.91853 0.00000 -2526.09052 0.00000 DYNA PRESS> 0.00000 -1135.50516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572500 UPDECI: Nonbond update at step 572520 UPDECI: Nonbond update at step 572540 UPDECI: Nonbond update at step 572560 UPDECI: Nonbond update at step 572580 DYNA> 572600 1145.20000 -3777.85514 2047.48048 -5825.33563 300.08418 DYNA PROP> 21.24520 -3756.77302 2105.72547 21.08212 3482.21196 DYNA INTERN> 669.23186 948.64955 0.00000 377.18437 299.04826 DYNA EXTERN> -1889.31563 -3699.75803 0.00000 -2530.37601 0.00000 DYNA PRESS> 0.00000 -2321.47464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 572600 1145.20000 -3777.85514 2047.48048 -5825.33563 300.08418 DYNA PROP> 21.24520 -3754.85690 2105.72547 22.99824 3482.21196 DYNA INTERN> 669.23186 948.64955 0.00000 377.18437 299.04826 DYNA EXTERN> -1889.31563 -3699.75803 0.00000 -2530.37601 0.00000 DYNA PRESS> 0.00000 -2321.47464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572600 UPDECI: Nonbond update at step 572620 UPDECI: Nonbond update at step 572640 UPDECI: Nonbond update at step 572660 UPDECI: Nonbond update at step 572680 DYNA> 572700 1145.40000 -3777.59402 2051.20263 -5828.79665 300.62971 DYNA PROP> 21.28648 -3756.60321 2109.92527 20.99081 2748.71330 DYNA INTERN> 668.84324 946.37448 0.00000 366.94684 327.10672 DYNA EXTERN> -1851.13448 -3744.57125 0.00000 -2542.36221 0.00000 DYNA PRESS> 0.00000 -1832.47553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572700 UPDECI: Nonbond update at step 572720 UPDECI: Nonbond update at step 572740 UPDECI: Nonbond update at step 572760 UPDECI: Nonbond update at step 572780 DYNA> 572800 1145.60000 -3774.65224 2005.41106 -5780.06330 293.91838 DYNA PROP> 21.84460 -3757.22811 2067.11022 17.42413 2733.09675 DYNA INTERN> 673.31466 959.67219 0.00000 381.33975 322.25640 DYNA EXTERN> -1848.22337 -3710.58518 0.00000 -2557.83774 0.00000 DYNA PRESS> 0.00000 -1822.06450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 572800 1145.60000 -3774.65224 2005.41106 -5780.06330 293.91838 DYNA PROP> 21.84460 -3752.10282 2067.11022 22.54942 2733.09675 DYNA INTERN> 673.31466 959.67219 0.00000 381.33975 322.25640 DYNA EXTERN> -1848.22337 -3710.58518 0.00000 -2557.83774 0.00000 DYNA PRESS> 0.00000 -1822.06450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572800 UPDECI: Nonbond update at step 572820 UPDECI: Nonbond update at step 572840 UPDECI: Nonbond update at step 572860 UPDECI: Nonbond update at step 572880 DYNA> 572900 1145.80000 -3777.74111 2086.61551 -5864.35662 305.81992 DYNA PROP> 21.22892 -3756.35926 2144.67659 21.38184 2638.41789 DYNA INTERN> 684.34926 926.57449 0.00000 398.83881 300.06064 DYNA EXTERN> -1864.25309 -3769.99768 0.00000 -2539.92905 0.00000 DYNA PRESS> 0.00000 -1758.94526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 572900 UPDECI: Nonbond update at step 572920 UPDECI: Nonbond update at step 572940 UPDECI: Nonbond update at step 572960 UPDECI: Nonbond update at step 572980 DYNA> 573000 1146.00000 -3778.13098 2067.50373 -5845.63471 303.01885 DYNA PROP> 20.92936 -3756.60543 2124.57966 21.52554 1173.27362 DYNA INTERN> 639.68953 974.32237 0.00000 391.34398 286.13865 DYNA EXTERN> -1847.80281 -3754.17663 0.00000 -2535.14979 0.00000 DYNA PRESS> 0.00000 -782.18241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1146.00000 -3775.75390 2048.14518 -5823.89908 300.18161 AVER PROP> 21.52705 -3755.89455 2107.71280 19.85934 2127.63897 AVER INTERN> 679.22659 948.75130 0.00000 376.14056 297.76470 AVER EXTERN> -1872.70057 -3724.40121 0.00000 -2528.68044 0.00000 AVER PRESS> 0.00000 -1418.42598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1146.00000 1.30844 22.85428 23.53385 3.34958 FLUC PROP> 0.22546 0.77771 22.17988 1.16720 679.50033 FLUC INTERN> 17.84650 19.30780 0.00000 13.52688 13.35649 FLUC EXTERN> 20.24207 20.22264 0.00000 12.75370 0.00000 FLUC PRESS> 0.00000 453.00022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.31012551E-03 -2.31012551E-03 E AT STEP 0 : -3754.7383 -3754.7383 CORR. COEFFICIENT : -0.85749111 -0.85749111 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 573000 1146.00000 -3778.13098 2067.50373 -5845.63471 303.01885 DYNA PROP> 20.92936 -3754.84735 2124.57966 23.28363 1173.27362 DYNA INTERN> 639.68953 974.32237 0.00000 391.34398 286.13865 DYNA EXTERN> -1847.80281 -3754.17663 0.00000 -2535.14979 0.00000 DYNA PRESS> 0.00000 -782.18241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573000 UPDECI: Nonbond update at step 573020 UPDECI: Nonbond update at step 573040 UPDECI: Nonbond update at step 573060 UPDECI: Nonbond update at step 573080 DYNA> 573100 1146.20000 -3774.38934 2060.20026 -5834.58960 301.94843 DYNA PROP> 21.53562 -3755.50005 2119.53059 18.88929 2146.19794 DYNA INTERN> 671.17382 960.50389 0.00000 385.16633 299.55838 DYNA EXTERN> -1870.26401 -3753.24179 0.00000 -2527.48620 0.00000 DYNA PRESS> 0.00000 -1430.79863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573100 UPDECI: Nonbond update at step 573120 UPDECI: Nonbond update at step 573140 UPDECI: Nonbond update at step 573160 UPDECI: Nonbond update at step 573180 DYNA> 573200 1146.40000 -3774.57027 2046.14180 -5820.71207 299.88798 DYNA PROP> 21.44329 -3755.56839 2105.07049 19.00188 2975.26455 DYNA INTERN> 682.62668 956.50512 0.00000 372.87521 301.70667 DYNA EXTERN> -1894.67757 -3700.63135 0.00000 -2539.11684 0.00000 DYNA PRESS> 0.00000 -1983.50970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99231 OLD TEMPERATURE - 299.8880 NEW TEMPERATURE - 295.2918 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755508E-02 53.173869 VELOCITY : 3.77124734E-14 -7.57581651E-14 7.08845019E-05 ANGULAR MOMENTUM : 1.8741536 -7.8030626 -9.39309409E-09 KINETIC ENERGY : 7.11994480E-05 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 573200 1146.40000 -3805.92988 2014.78219 -5820.71207 295.29184 DYNA PROP> 21.44329 -3786.29579 2073.70374 19.63409 2971.59886 DYNA INTERN> 682.62668 956.50512 0.00000 372.87521 301.70667 DYNA EXTERN> -1894.67757 -3700.63135 0.00000 -2539.11684 0.00000 DYNA PRESS> 0.00000 -1981.06591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573200 UPDECI: Nonbond update at step 573220 UPDECI: Nonbond update at step 573240 UPDECI: Nonbond update at step 573260 UPDECI: Nonbond update at step 573280 DYNA> 573300 1146.60000 -3806.65008 2025.82602 -5832.47610 296.91045 DYNA PROP> 21.34196 -3787.01843 2084.16584 19.63165 2047.86406 DYNA INTERN> 693.14957 937.89845 0.00000 358.38340 288.99139 DYNA EXTERN> -1853.01222 -3727.66084 0.00000 -2530.22585 0.00000 DYNA PRESS> 0.00000 -1365.24271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573300 UPDECI: Nonbond update at step 573320 UPDECI: Nonbond update at step 573340 UPDECI: Nonbond update at step 573360 UPDECI: Nonbond update at step 573380 DYNA> 573400 1146.80000 -3807.30495 2048.17702 -5855.48196 300.18627 DYNA PROP> 20.97750 -3786.49131 2105.46269 20.81364 2223.80088 DYNA INTERN> 646.62727 920.83699 0.00000 362.54355 309.65161 DYNA EXTERN> -1865.48250 -3707.76945 0.00000 -2521.88944 0.00000 DYNA PRESS> 0.00000 -1482.53392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 573400 1146.80000 -3807.30495 2048.17702 -5855.48196 300.18627 DYNA PROP> 20.97750 -3789.86421 2105.46269 17.44073 2223.80088 DYNA INTERN> 646.62727 920.83699 0.00000 362.54355 309.65161 DYNA EXTERN> -1865.48250 -3707.76945 0.00000 -2521.88944 0.00000 DYNA PRESS> 0.00000 -1482.53392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573400 UPDECI: Nonbond update at step 573420 UPDECI: Nonbond update at step 573440 UPDECI: Nonbond update at step 573460 UPDECI: Nonbond update at step 573480 DYNA> 573500 1147.00000 -3806.87757 2035.52806 -5842.40562 298.33241 DYNA PROP> 21.45582 -3786.99399 2094.26047 19.88357 2562.52590 DYNA INTERN> 693.81355 909.71321 0.00000 367.36920 281.68487 DYNA EXTERN> -1876.58692 -3698.76080 0.00000 -2519.63875 0.00000 DYNA PRESS> 0.00000 -1708.35060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573500 UPDECI: Nonbond update at step 573520 UPDECI: Nonbond update at step 573540 UPDECI: Nonbond update at step 573560 UPDECI: Nonbond update at step 573580 DYNA> 573600 1147.20000 -3808.78835 2065.97905 -5874.76740 302.79538 DYNA PROP> 21.29959 -3787.59673 2123.78406 21.19162 2811.06791 DYNA INTERN> 666.38296 904.16771 0.00000 377.49397 303.25214 DYNA EXTERN> -1897.48507 -3697.85758 0.00000 -2530.72153 0.00000 DYNA PRESS> 0.00000 -1874.04527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 573600 1147.20000 -3808.78835 2065.97905 -5874.76740 302.79538 DYNA PROP> 21.29959 -3791.69768 2123.78406 17.09067 2811.06791 DYNA INTERN> 666.38296 904.16771 0.00000 377.49397 303.25214 DYNA EXTERN> -1897.48507 -3697.85758 0.00000 -2530.72153 0.00000 DYNA PRESS> 0.00000 -1874.04527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573600 UPDECI: Nonbond update at step 573620 UPDECI: Nonbond update at step 573640 UPDECI: Nonbond update at step 573660 UPDECI: Nonbond update at step 573680 DYNA> 573700 1147.40000 -3807.19338 2033.81994 -5841.01332 298.08206 DYNA PROP> 21.50466 -3787.35081 2092.78855 19.84258 1984.76743 DYNA INTERN> 682.97431 953.86870 0.00000 367.49284 284.34937 DYNA EXTERN> -1887.26549 -3716.28031 0.00000 -2526.15274 0.00000 DYNA PRESS> 0.00000 -1323.17829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573700 UPDECI: Nonbond update at step 573720 UPDECI: Nonbond update at step 573740 UPDECI: Nonbond update at step 573760 UPDECI: Nonbond update at step 573780 DYNA> 573800 1147.60000 -3809.90662 2081.85509 -5891.76171 305.12222 DYNA PROP> 20.98205 -3787.79546 2138.76898 22.11116 1375.16416 DYNA INTERN> 651.35489 921.17957 0.00000 374.20732 298.39495 DYNA EXTERN> -1859.92075 -3751.76728 0.00000 -2525.21040 0.00000 DYNA PRESS> 0.00000 -916.77611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 573800 1147.60000 -3809.90662 2081.85509 -5891.76171 305.12222 DYNA PROP> 20.98205 -3794.19513 2138.76898 15.71148 1375.16416 DYNA INTERN> 651.35489 921.17957 0.00000 374.20732 298.39495 DYNA EXTERN> -1859.92075 -3751.76728 0.00000 -2525.21040 0.00000 DYNA PRESS> 0.00000 -916.77611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573800 UPDECI: Nonbond update at step 573820 UPDECI: Nonbond update at step 573840 UPDECI: Nonbond update at step 573860 UPDECI: Nonbond update at step 573880 DYNA> 573900 1147.80000 -3806.94348 2028.95162 -5835.89510 297.36854 DYNA PROP> 21.39195 -3787.72052 2088.22257 19.22296 2284.20389 DYNA INTERN> 670.71215 969.83215 0.00000 369.51149 303.19479 DYNA EXTERN> -1889.52077 -3723.17035 0.00000 -2536.45457 0.00000 DYNA PRESS> 0.00000 -1522.80259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 573900 UPDECI: Nonbond update at step 573920 UPDECI: Nonbond update at step 573940 UPDECI: Nonbond update at step 573960 UPDECI: Nonbond update at step 573980 DYNA> 574000 1148.00000 -3807.79013 2040.69121 -5848.48133 299.08913 DYNA PROP> 21.33952 -3788.27722 2099.83420 19.51291 3198.41196 DYNA INTERN> 682.64034 964.83172 0.00000 368.92455 284.11001 DYNA EXTERN> -1898.87387 -3708.69211 0.00000 -2541.42198 0.00000 DYNA PRESS> 0.00000 -2132.27464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1148.00000 -3800.57085 2044.37321 -5844.94406 299.62878 AVER PROP> 21.39327 -3780.97429 2103.17097 19.59656 2077.53152 AVER INTERN> 674.43112 935.35888 0.00000 378.08692 297.74918 AVER EXTERN> -1875.71246 -3726.17900 0.00000 -2528.67870 0.00000 AVER PRESS> 0.00000 -1385.02102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1148.00000 12.70992 25.75811 24.95377 3.77518 FLUC PROP> 0.20028 12.66061 25.23905 1.04801 711.10651 FLUC INTERN> 17.40353 21.68906 0.00000 13.85196 11.20140 FLUC EXTERN> 20.74121 22.87454 0.00000 5.96498 0.00000 FLUC PRESS> 0.00000 474.07101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.09151789E-02 -3.09151789E-02 E AT STEP 0 : -3765.5012 -3765.5012 CORR. COEFFICIENT : -0.70489810 -0.70489810 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 574000 1148.00000 -3807.79013 2040.69121 -5848.48133 299.08913 DYNA PROP> 21.33952 -3788.12121 2099.83420 19.66891 3198.41196 DYNA INTERN> 682.64034 964.83172 0.00000 368.92455 284.11001 DYNA EXTERN> -1898.87387 -3708.69211 0.00000 -2541.42198 0.00000 DYNA PRESS> 0.00000 -2132.27464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574000 UPDECI: Nonbond update at step 574020 UPDECI: Nonbond update at step 574040 UPDECI: Nonbond update at step 574060 UPDECI: Nonbond update at step 574080 DYNA> 574100 1148.20000 -3805.25549 2018.84046 -5824.09595 295.88663 DYNA PROP> 21.57358 -3787.94787 2079.52157 17.30763 1725.26803 DYNA INTERN> 689.46824 923.36032 0.00000 374.52195 295.64218 DYNA EXTERN> -1871.47060 -3713.71954 0.00000 -2521.89851 0.00000 DYNA PRESS> 0.00000 -1150.17869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574100 UPDECI: Nonbond update at step 574120 UPDECI: Nonbond update at step 574140 UPDECI: Nonbond update at step 574160 UPDECI: Nonbond update at step 574180 DYNA> 574200 1148.40000 -3806.87616 2033.95127 -5840.82744 298.10131 DYNA PROP> 21.29056 -3787.13721 2092.39574 19.73895 2955.09280 DYNA INTERN> 664.39175 933.61021 0.00000 374.72480 313.01943 DYNA EXTERN> -1855.81784 -3750.42105 0.00000 -2520.33474 0.00000 DYNA PRESS> 0.00000 -1970.06187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 574200 1148.40000 -3806.87616 2033.95127 -5840.82744 298.10131 DYNA PROP> 21.29056 -3785.38155 2092.39574 21.49461 2955.09280 DYNA INTERN> 664.39175 933.61021 0.00000 374.72480 313.01943 DYNA EXTERN> -1855.81784 -3750.42105 0.00000 -2520.33474 0.00000 DYNA PRESS> 0.00000 -1970.06187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574200 UPDECI: Nonbond update at step 574220 UPDECI: Nonbond update at step 574240 UPDECI: Nonbond update at step 574260 UPDECI: Nonbond update at step 574280 DYNA> 574300 1148.60000 -3808.17980 2085.06011 -5893.23991 305.59195 DYNA PROP> 21.32702 -3787.41983 2142.72309 20.75997 1412.33113 DYNA INTERN> 658.41990 913.05390 0.00000 382.18378 297.05720 DYNA EXTERN> -1869.18835 -3751.49166 0.00000 -2523.27468 0.00000 DYNA PRESS> 0.00000 -941.55409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574300 UPDECI: Nonbond update at step 574320 UPDECI: Nonbond update at step 574340 UPDECI: Nonbond update at step 574360 UPDECI: Nonbond update at step 574380 DYNA> 574400 1148.80000 -3806.61786 2037.30450 -5843.92237 298.59277 DYNA PROP> 21.39219 -3787.20897 2096.02430 19.40890 2053.83695 DYNA INTERN> 661.33073 943.88139 0.00000 379.95537 286.17045 DYNA EXTERN> -1878.47644 -3710.89585 0.00000 -2525.88803 0.00000 DYNA PRESS> 0.00000 -1369.22463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 574400 1148.80000 -3806.61786 2037.30450 -5843.92237 298.59277 DYNA PROP> 21.39219 -3785.87642 2096.02430 20.74145 2053.83695 DYNA INTERN> 661.33073 943.88139 0.00000 379.95537 286.17045 DYNA EXTERN> -1878.47644 -3710.89585 0.00000 -2525.88803 0.00000 DYNA PRESS> 0.00000 -1369.22463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574400 UPDECI: Nonbond update at step 574420 UPDECI: Nonbond update at step 574440 UPDECI: Nonbond update at step 574460 UPDECI: Nonbond update at step 574480 DYNA> 574500 1149.00000 -3804.72645 1992.01869 -5796.74514 291.95556 DYNA PROP> 21.64205 -3785.95324 2051.93809 18.77321 2053.40477 DYNA INTERN> 686.45310 960.17937 0.00000 389.95567 308.85760 DYNA EXTERN> -1863.78966 -3766.50118 0.00000 -2511.90004 0.00000 DYNA PRESS> 0.00000 -1368.93651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574500 UPDECI: Nonbond update at step 574520 UPDECI: Nonbond update at step 574540 UPDECI: Nonbond update at step 574560 UPDECI: Nonbond update at step 574580 DYNA> 574600 1149.20000 -3807.03101 2074.82790 -5881.85891 304.09230 DYNA PROP> 20.93842 -3785.65130 2131.44683 21.37971 2483.15790 DYNA INTERN> 645.54755 906.19786 0.00000 385.43091 310.72842 DYNA EXTERN> -1875.65552 -3739.72391 0.00000 -2514.38422 0.00000 DYNA PRESS> 0.00000 -1655.43860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 574600 1149.20000 -3807.03101 2074.82790 -5881.85891 304.09230 DYNA PROP> 20.93842 -3787.96860 2131.44683 19.06241 2483.15790 DYNA INTERN> 645.54755 906.19786 0.00000 385.43091 310.72842 DYNA EXTERN> -1875.65552 -3739.72391 0.00000 -2514.38422 0.00000 DYNA PRESS> 0.00000 -1655.43860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574600 UPDECI: Nonbond update at step 574620 UPDECI: Nonbond update at step 574640 UPDECI: Nonbond update at step 574660 UPDECI: Nonbond update at step 574680 DYNA> 574700 1149.40000 -3804.93542 2048.75599 -5853.69140 300.27113 DYNA PROP> 21.25120 -3785.33518 2106.69438 19.60024 3137.84092 DYNA INTERN> 697.61445 935.61572 0.00000 394.47990 291.63359 DYNA EXTERN> -1911.96647 -3745.28238 0.00000 -2515.78622 0.00000 DYNA PRESS> 0.00000 -2091.89395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574700 UPDECI: Nonbond update at step 574720 UPDECI: Nonbond update at step 574740 UPDECI: Nonbond update at step 574760 UPDECI: Nonbond update at step 574780 DYNA> 574800 1149.60000 -3805.24965 2044.47750 -5849.72715 299.64406 DYNA PROP> 21.24177 -3785.39534 2102.66410 19.85431 2426.40633 DYNA INTERN> 678.59559 938.70514 0.00000 367.74427 315.77400 DYNA EXTERN> -1865.39543 -3783.77006 0.00000 -2501.38066 0.00000 DYNA PRESS> 0.00000 -1617.60422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 574800 1149.60000 -3805.24965 2044.47750 -5849.72715 299.64406 DYNA PROP> 21.24177 -3787.11752 2102.66410 18.13213 2426.40633 DYNA INTERN> 678.59559 938.70514 0.00000 367.74427 315.77400 DYNA EXTERN> -1865.39543 -3783.77006 0.00000 -2501.38066 0.00000 DYNA PRESS> 0.00000 -1617.60422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574800 UPDECI: Nonbond update at step 574820 UPDECI: Nonbond update at step 574840 UPDECI: Nonbond update at step 574860 UPDECI: Nonbond update at step 574880 DYNA> 574900 1149.80000 -3804.26630 2003.84248 -5808.10879 293.68848 DYNA PROP> 21.54173 -3786.80586 2064.32472 17.46045 2152.54196 DYNA INTERN> 678.10086 949.14260 0.00000 386.14482 298.80805 DYNA EXTERN> -1869.59999 -3724.76797 0.00000 -2525.93716 0.00000 DYNA PRESS> 0.00000 -1435.02797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 574900 UPDECI: Nonbond update at step 574920 UPDECI: Nonbond update at step 574940 UPDECI: Nonbond update at step 574960 UPDECI: Nonbond update at step 574980 DYNA> 575000 1150.00000 -3805.75020 1985.99999 -5791.75019 291.07344 DYNA PROP> 21.63209 -3786.79154 2046.22122 18.95866 1226.64819 DYNA INTERN> 683.38980 977.76647 0.00000 375.65739 285.84238 DYNA EXTERN> -1840.12743 -3753.09966 0.00000 -2521.17914 0.00000 DYNA PRESS> 0.00000 -817.76546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1150.00000 -3806.10252 2040.00343 -5846.10595 298.98833 AVER PROP> 21.33997 -3786.55286 2098.65460 19.54966 2071.11624 AVER INTERN> 672.26060 939.21936 0.00000 378.44686 302.33712 AVER EXTERN> -1874.86708 -3743.99360 0.00000 -2519.50922 0.00000 AVER PRESS> 0.00000 -1380.74416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1150.00000 1.57318 27.18489 27.88004 3.98429 FLUC PROP> 0.23310 0.98604 26.46935 1.29845 646.34628 FLUC INTERN> 18.03563 21.84154 0.00000 12.81490 11.31951 FLUC EXTERN> 17.98045 17.94555 0.00000 8.72182 0.00000 FLUC PRESS> 0.00000 430.89752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53162199E-03 2.53162199E-03 E AT STEP 0 : -3787.8199 -3787.8199 CORR. COEFFICIENT : 0.74116515 0.74116515 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 575000 1150.00000 -3805.75020 1985.99999 -5791.75019 291.07344 DYNA PROP> 21.63209 -3784.78676 2046.22122 20.96344 1226.64819 DYNA INTERN> 683.38980 977.76647 0.00000 375.65739 285.84238 DYNA EXTERN> -1840.12743 -3753.09966 0.00000 -2521.17914 0.00000 DYNA PRESS> 0.00000 -817.76546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575000 UPDECI: Nonbond update at step 575020 UPDECI: Nonbond update at step 575040 UPDECI: Nonbond update at step 575060 UPDECI: Nonbond update at step 575080 DYNA> 575100 1150.20000 -3804.89234 2013.97089 -5818.86323 295.17293 DYNA PROP> 21.58762 -3786.88527 2074.12595 18.00707 2116.27595 DYNA INTERN> 671.52114 941.80482 0.00000 391.15208 323.40980 DYNA EXTERN> -1884.54221 -3741.85423 0.00000 -2520.35464 0.00000 DYNA PRESS> 0.00000 -1410.85063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575100 UPDECI: Nonbond update at step 575120 UPDECI: Nonbond update at step 575140 UPDECI: Nonbond update at step 575160 UPDECI: Nonbond update at step 575180 DYNA> 575200 1150.40000 -3806.22737 2017.85635 -5824.08371 295.74239 DYNA PROP> 21.25119 -3786.17947 2076.59344 20.04789 1683.23650 DYNA INTERN> 657.11889 969.23090 0.00000 381.78974 314.58124 DYNA EXTERN> -1874.28600 -3765.35761 0.00000 -2507.16087 0.00000 DYNA PRESS> 0.00000 -1122.15766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 575200 1150.40000 -3806.22737 2017.85635 -5824.08371 295.74239 DYNA PROP> 21.25119 -3794.64051 2076.59344 11.58686 1683.23650 DYNA INTERN> 657.11889 969.23090 0.00000 381.78974 314.58124 DYNA EXTERN> -1874.28600 -3765.35761 0.00000 -2507.16087 0.00000 DYNA PRESS> 0.00000 -1122.15766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575200 UPDECI: Nonbond update at step 575220 UPDECI: Nonbond update at step 575240 UPDECI: Nonbond update at step 575260 UPDECI: Nonbond update at step 575280 DYNA> 575300 1150.60000 -3807.16754 2071.73374 -5878.90128 303.63881 DYNA PROP> 21.07874 -3785.66140 2129.28428 21.50614 2227.55444 DYNA INTERN> 663.86824 900.56350 0.00000 391.17495 304.94640 DYNA EXTERN> -1866.13878 -3751.28297 0.00000 -2522.03262 0.00000 DYNA PRESS> 0.00000 -1485.03629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575300 UPDECI: Nonbond update at step 575320 UPDECI: Nonbond update at step 575340 UPDECI: Nonbond update at step 575360 UPDECI: Nonbond update at step 575380 DYNA> 575400 1150.80000 -3805.72192 2024.59682 -5830.31873 296.73029 DYNA PROP> 21.33906 -3785.64969 2083.27861 20.07222 1824.61659 DYNA INTERN> 656.51332 924.82461 0.00000 410.19493 306.02456 DYNA EXTERN> -1887.22313 -3716.96534 0.00000 -2523.68768 0.00000 DYNA PRESS> 0.00000 -1216.41106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 575400 1150.80000 -3805.72192 2024.59682 -5830.31873 296.73029 DYNA PROP> 21.33906 -3791.27926 2083.27861 14.44266 1824.61659 DYNA INTERN> 656.51332 924.82461 0.00000 410.19493 306.02456 DYNA EXTERN> -1887.22313 -3716.96534 0.00000 -2523.68768 0.00000 DYNA PRESS> 0.00000 -1216.41106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575400 UPDECI: Nonbond update at step 575420 UPDECI: Nonbond update at step 575440 UPDECI: Nonbond update at step 575460 UPDECI: Nonbond update at step 575480 DYNA> 575500 1151.00000 -3804.04200 2016.65704 -5820.69904 295.56662 DYNA PROP> 21.70188 -3785.62937 2076.60613 18.41264 2737.91141 DYNA INTERN> 701.67651 917.16600 0.00000 382.79601 307.10663 DYNA EXTERN> -1884.93020 -3712.21779 0.00000 -2532.29619 0.00000 DYNA PRESS> 0.00000 -1825.27427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575500 UPDECI: Nonbond update at step 575520 UPDECI: Nonbond update at step 575540 UPDECI: Nonbond update at step 575560 UPDECI: Nonbond update at step 575580 DYNA> 575600 1151.20000 -3805.84164 2064.05469 -5869.89633 302.51334 DYNA PROP> 21.23924 -3785.91586 2122.46953 19.92579 542.81298 DYNA INTERN> 649.45597 914.72060 0.00000 386.87823 288.41438 DYNA EXTERN> -1852.05991 -3724.89509 0.00000 -2532.41051 0.00000 DYNA PRESS> 0.00000 -361.87532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 575600 1151.20000 -3805.84164 2064.05469 -5869.89633 302.51334 DYNA PROP> 21.23924 -3786.77142 2122.46953 19.07022 542.81298 DYNA INTERN> 649.45597 914.72060 0.00000 386.87823 288.41438 DYNA EXTERN> -1852.05991 -3724.89509 0.00000 -2532.41051 0.00000 DYNA PRESS> 0.00000 -361.87532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575600 UPDECI: Nonbond update at step 575620 UPDECI: Nonbond update at step 575640 UPDECI: Nonbond update at step 575660 UPDECI: Nonbond update at step 575680 DYNA> 575700 1151.40000 -3806.57104 2037.55815 -5844.12919 298.62994 DYNA PROP> 21.40229 -3786.27198 2095.93210 20.29906 2813.12159 DYNA INTERN> 698.82982 909.04595 0.00000 378.22904 284.33433 DYNA EXTERN> -1882.24496 -3680.80078 0.00000 -2551.52259 0.00000 DYNA PRESS> 0.00000 -1875.41439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575700 UPDECI: Nonbond update at step 575720 UPDECI: Nonbond update at step 575740 UPDECI: Nonbond update at step 575760 UPDECI: Nonbond update at step 575780 DYNA> 575800 1151.60000 -3807.68499 2040.16899 -5847.85398 299.01259 DYNA PROP> 21.12889 -3785.90462 2097.67091 21.78037 2892.15933 DYNA INTERN> 665.00818 912.98691 0.00000 394.99244 314.35971 DYNA EXTERN> -1876.82851 -3705.40130 0.00000 -2552.97140 0.00000 DYNA PRESS> 0.00000 -1928.10622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 575800 1151.60000 -3807.68499 2040.16899 -5847.85398 299.01259 DYNA PROP> 21.12889 -3785.80215 2097.67091 21.88284 2892.15933 DYNA INTERN> 665.00818 912.98691 0.00000 394.99244 314.35971 DYNA EXTERN> -1876.82851 -3705.40130 0.00000 -2552.97140 0.00000 DYNA PRESS> 0.00000 -1928.10622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575800 UPDECI: Nonbond update at step 575820 UPDECI: Nonbond update at step 575840 UPDECI: Nonbond update at step 575860 UPDECI: Nonbond update at step 575880 DYNA> 575900 1151.80000 -3805.06704 2051.59822 -5856.66527 300.68769 DYNA PROP> 21.61194 -3785.69010 2111.37446 19.37695 1972.34022 DYNA INTERN> 698.47492 910.32115 0.00000 369.77768 288.72652 DYNA EXTERN> -1853.25176 -3732.67663 0.00000 -2538.03714 0.00000 DYNA PRESS> 0.00000 -1314.89348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 575900 UPDECI: Nonbond update at step 575920 UPDECI: Nonbond update at step 575940 UPDECI: Nonbond update at step 575960 UPDECI: Nonbond update at step 575980 DYNA> 576000 1152.00000 -3804.24553 2032.40525 -5836.65078 297.87472 DYNA PROP> 21.82235 -3784.10810 2092.18443 20.13743 1979.81192 DYNA INTERN> 698.85254 938.84085 0.00000 371.10701 311.20838 DYNA EXTERN> -1862.97836 -3770.61728 0.00000 -2523.06392 0.00000 DYNA PRESS> 0.00000 -1319.87461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1152.00000 -3805.55308 2039.41796 -5844.97104 298.90252 AVER PROP> 21.43327 -3785.83160 2098.57873 19.72149 2188.86366 AVER INTERN> 677.11230 935.53579 0.00000 379.74485 300.34689 AVER EXTERN> -1870.10862 -3736.92629 0.00000 -2530.67595 0.00000 AVER PRESS> 0.00000 -1459.24244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1152.00000 1.19593 25.41809 26.10221 3.72534 FLUC PROP> 0.21792 0.59050 24.85825 1.14547 798.65697 FLUC INTERN> 18.49088 20.53269 0.00000 14.65667 11.21145 FLUC EXTERN> 20.85876 24.57471 0.00000 13.18032 0.00000 FLUC PRESS> 0.00000 532.43798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.06955064E-03 1.06955064E-03 E AT STEP 0 : -3786.3669 -3786.3669 CORR. COEFFICIENT : 0.52286689 0.52286689 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 576000 1152.00000 -3804.24553 2032.40525 -5836.65078 297.87472 DYNA PROP> 21.82235 -3778.66809 2092.18443 25.57745 1979.81192 DYNA INTERN> 698.85254 938.84085 0.00000 371.10701 311.20838 DYNA EXTERN> -1862.97836 -3770.61728 0.00000 -2523.06392 0.00000 DYNA PRESS> 0.00000 -1319.87461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576000 UPDECI: Nonbond update at step 576020 UPDECI: Nonbond update at step 576040 UPDECI: Nonbond update at step 576060 UPDECI: Nonbond update at step 576080 DYNA> 576100 1152.20000 -3803.87188 2042.18880 -5846.06068 299.30862 DYNA PROP> 21.49906 -3783.50152 2101.58490 20.37036 1347.71317 DYNA INTERN> 693.47872 937.94330 0.00000 350.14565 306.88419 DYNA EXTERN> -1883.35115 -3746.23282 0.00000 -2504.92858 0.00000 DYNA PRESS> 0.00000 -898.47545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576100 UPDECI: Nonbond update at step 576120 UPDECI: Nonbond update at step 576140 UPDECI: Nonbond update at step 576160 UPDECI: Nonbond update at step 576180 DYNA> 576200 1152.40000 -3802.83084 2040.46511 -5843.29595 299.05599 DYNA PROP> 21.77093 -3784.14760 2101.22717 18.68324 1809.52656 DYNA INTERN> 689.85416 952.45616 0.00000 349.06621 311.23463 DYNA EXTERN> -1884.45359 -3761.21691 0.00000 -2500.23660 0.00000 DYNA PRESS> 0.00000 -1206.35104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 576200 1152.40000 -3802.83084 2040.46511 -5843.29595 299.05599 DYNA PROP> 21.77093 -3786.34734 2101.22717 16.48350 1809.52656 DYNA INTERN> 689.85416 952.45616 0.00000 349.06621 311.23463 DYNA EXTERN> -1884.45359 -3761.21691 0.00000 -2500.23660 0.00000 DYNA PRESS> 0.00000 -1206.35104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576200 UPDECI: Nonbond update at step 576220 UPDECI: Nonbond update at step 576240 UPDECI: Nonbond update at step 576260 UPDECI: Nonbond update at step 576280 DYNA> 576300 1152.60000 -3803.85250 2035.54844 -5839.40094 298.33539 DYNA PROP> 21.60710 -3784.52044 2095.69029 19.33206 3222.90011 DYNA INTERN> 679.35920 938.01071 0.00000 360.53000 313.34439 DYNA EXTERN> -1876.34086 -3741.60849 0.00000 -2512.69590 0.00000 DYNA PRESS> 0.00000 -2148.60007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576300 UPDECI: Nonbond update at step 576320 UPDECI: Nonbond update at step 576340 UPDECI: Nonbond update at step 576360 UPDECI: Nonbond update at step 576380 DYNA> 576400 1152.80000 -3804.19658 2029.60166 -5833.79824 297.46382 DYNA PROP> 21.65794 -3784.74588 2089.49237 19.45070 1697.61258 DYNA INTERN> 699.90085 932.73658 0.00000 364.42426 319.84100 DYNA EXTERN> -1881.12282 -3756.29287 0.00000 -2513.28523 0.00000 DYNA PRESS> 0.00000 -1131.74172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 576400 1152.80000 -3804.19658 2029.60166 -5833.79824 297.46382 DYNA PROP> 21.65794 -3784.49425 2089.49237 19.70233 1697.61258 DYNA INTERN> 699.90085 932.73658 0.00000 364.42426 319.84100 DYNA EXTERN> -1881.12282 -3756.29287 0.00000 -2513.28523 0.00000 DYNA PRESS> 0.00000 -1131.74172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576400 UPDECI: Nonbond update at step 576420 UPDECI: Nonbond update at step 576440 UPDECI: Nonbond update at step 576460 UPDECI: Nonbond update at step 576480 DYNA> 576500 1153.00000 -3802.41654 2040.77254 -5843.18908 299.10105 DYNA PROP> 21.92238 -3783.92398 2102.06935 18.49256 2743.94900 DYNA INTERN> 686.72323 935.84650 0.00000 370.11517 308.04280 DYNA EXTERN> -1864.33871 -3763.96930 0.00000 -2515.60877 0.00000 DYNA PRESS> 0.00000 -1829.29933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576500 UPDECI: Nonbond update at step 576520 UPDECI: Nonbond update at step 576540 UPDECI: Nonbond update at step 576560 UPDECI: Nonbond update at step 576580 DYNA> 576600 1153.20000 -3804.05628 2033.91083 -5837.96711 298.09538 DYNA PROP> 21.85832 -3785.29851 2094.35565 18.75778 2186.26332 DYNA INTERN> 685.84482 951.17913 0.00000 359.94828 292.95768 DYNA EXTERN> -1880.45236 -3723.15126 0.00000 -2524.29339 0.00000 DYNA PRESS> 0.00000 -1457.50888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 576600 1153.20000 -3804.05628 2033.91083 -5837.96711 298.09538 DYNA PROP> 21.85832 -3779.30740 2094.35565 24.74888 2186.26332 DYNA INTERN> 685.84482 951.17913 0.00000 359.94828 292.95768 DYNA EXTERN> -1880.45236 -3723.15126 0.00000 -2524.29339 0.00000 DYNA PRESS> 0.00000 -1457.50888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576600 UPDECI: Nonbond update at step 576620 UPDECI: Nonbond update at step 576640 UPDECI: Nonbond update at step 576660 UPDECI: Nonbond update at step 576680 DYNA> 576700 1153.40000 -3806.83243 2055.00792 -5861.84035 301.18743 DYNA PROP> 21.27695 -3785.47438 2113.22607 21.35805 1388.53382 DYNA INTERN> 652.97822 940.08181 0.00000 392.09638 291.55037 DYNA EXTERN> -1860.66946 -3741.81074 0.00000 -2536.06692 0.00000 DYNA PRESS> 0.00000 -925.68921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576700 UPDECI: Nonbond update at step 576720 UPDECI: Nonbond update at step 576740 UPDECI: Nonbond update at step 576760 UPDECI: Nonbond update at step 576780 DYNA> 576800 1153.60000 -3804.99951 2036.90417 -5841.90368 298.53409 DYNA PROP> 21.78418 -3786.04961 2097.20596 18.94990 1913.81802 DYNA INTERN> 677.41317 961.05294 0.00000 388.96891 290.58994 DYNA EXTERN> -1863.48011 -3752.30659 0.00000 -2544.14194 0.00000 DYNA PRESS> 0.00000 -1275.87868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 576800 1153.60000 -3804.99951 2036.90417 -5841.90368 298.53409 DYNA PROP> 21.78418 -3797.38481 2097.20596 7.61470 1913.81802 DYNA INTERN> 677.41317 961.05294 0.00000 388.96891 290.58994 DYNA EXTERN> -1863.48011 -3752.30659 0.00000 -2544.14194 0.00000 DYNA PRESS> 0.00000 -1275.87868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576800 UPDECI: Nonbond update at step 576820 UPDECI: Nonbond update at step 576840 UPDECI: Nonbond update at step 576860 UPDECI: Nonbond update at step 576880 DYNA> 576900 1153.80000 -3805.11073 2051.12072 -5856.23145 300.61771 DYNA PROP> 21.39248 -3784.76989 2110.16236 20.34084 1465.40987 DYNA INTERN> 665.88525 922.92060 0.00000 371.49456 290.94308 DYNA EXTERN> -1849.91232 -3734.44489 0.00000 -2523.11772 0.00000 DYNA PRESS> 0.00000 -976.93991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 576900 UPDECI: Nonbond update at step 576920 UPDECI: Nonbond update at step 576940 UPDECI: Nonbond update at step 576960 UPDECI: Nonbond update at step 576980 DYNA> 577000 1154.00000 -3804.27030 2027.01914 -5831.28944 297.08532 DYNA PROP> 21.78121 -3784.62279 2086.51862 19.64751 2636.62479 DYNA INTERN> 710.25461 933.29885 0.00000 364.95417 290.09178 DYNA EXTERN> -1878.61752 -3719.98876 0.00000 -2531.28257 0.00000 DYNA PRESS> 0.00000 -1757.74986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1154.00000 -3804.53697 2045.18116 -5849.71813 299.74719 AVER PROP> 21.56794 -3784.65241 2104.84605 19.88456 2055.85132 AVER INTERN> 683.12379 934.60024 0.00000 370.72313 301.83198 AVER EXTERN> -1871.84028 -3747.40171 0.00000 -2520.75528 0.00000 AVER PRESS> 0.00000 -1370.56755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1154.00000 1.28490 24.01345 24.60114 3.51948 FLUC PROP> 0.21413 0.73790 23.38776 1.16822 726.54752 FLUC INTERN> 17.36907 18.85970 0.00000 14.75867 12.17006 FLUC EXTERN> 17.80832 17.05240 0.00000 14.24422 0.00000 FLUC PRESS> 0.00000 484.36501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.96660951E-03 -1.96660951E-03 E AT STEP 0 : -3783.6681 -3783.6681 CORR. COEFFICIENT : -0.76936499 -0.76936499 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 577000 1154.00000 -3804.27030 2027.01914 -5831.28944 297.08532 DYNA PROP> 21.78121 -3790.31284 2086.51862 13.95746 2636.62479 DYNA INTERN> 710.25461 933.29885 0.00000 364.95417 290.09178 DYNA EXTERN> -1878.61752 -3719.98876 0.00000 -2531.28257 0.00000 DYNA PRESS> 0.00000 -1757.74986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577000 UPDECI: Nonbond update at step 577020 UPDECI: Nonbond update at step 577040 UPDECI: Nonbond update at step 577060 UPDECI: Nonbond update at step 577080 DYNA> 577100 1154.20000 -3803.70747 2051.59841 -5855.30588 300.68772 DYNA PROP> 21.39048 -3783.76867 2110.81669 19.93880 1531.63007 DYNA INTERN> 651.27556 953.29540 0.00000 374.48982 309.37909 DYNA EXTERN> -1907.16134 -3704.89589 0.00000 -2531.68852 0.00000 DYNA PRESS> 0.00000 -1021.08671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577100 UPDECI: Nonbond update at step 577120 UPDECI: Nonbond update at step 577140 UPDECI: Nonbond update at step 577160 UPDECI: Nonbond update at step 577180 DYNA> 577200 1154.40000 -3802.20954 2011.10918 -5813.31871 294.75351 DYNA PROP> 21.55879 -3783.34442 2070.54162 18.86512 2446.43134 DYNA INTERN> 665.23998 961.63747 0.00000 387.66676 322.88149 DYNA EXTERN> -1878.41081 -3748.21802 0.00000 -2524.11559 0.00000 DYNA PRESS> 0.00000 -1630.95423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 577200 1154.40000 -3802.20954 2011.10918 -5813.31871 294.75351 DYNA PROP> 21.55879 -3782.53074 2070.54162 19.67880 2446.43134 DYNA INTERN> 665.23998 961.63747 0.00000 387.66676 322.88149 DYNA EXTERN> -1878.41081 -3748.21802 0.00000 -2524.11559 0.00000 DYNA PRESS> 0.00000 -1630.95423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577200 UPDECI: Nonbond update at step 577220 UPDECI: Nonbond update at step 577240 UPDECI: Nonbond update at step 577260 UPDECI: Nonbond update at step 577280 DYNA> 577300 1154.60000 -3804.45405 2074.59656 -5879.05060 304.05839 DYNA PROP> 21.28036 -3783.90871 2131.95724 20.54533 1200.94901 DYNA INTERN> 677.69431 865.91558 0.00000 382.87895 315.16401 DYNA EXTERN> -1871.54145 -3723.74286 0.00000 -2525.41915 0.00000 DYNA PRESS> 0.00000 -800.63268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577300 UPDECI: Nonbond update at step 577320 UPDECI: Nonbond update at step 577340 UPDECI: Nonbond update at step 577360 UPDECI: Nonbond update at step 577380 DYNA> 577400 1154.80000 -3803.98189 2056.19012 -5860.17201 301.36069 DYNA PROP> 21.20999 -3783.90568 2114.26078 20.07621 2076.21770 DYNA INTERN> 645.52310 922.03787 0.00000 368.78175 314.02658 DYNA EXTERN> -1884.37321 -3713.30480 0.00000 -2512.86330 0.00000 DYNA PRESS> 0.00000 -1384.14514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 577400 1154.80000 -3803.98189 2056.19012 -5860.17201 301.36069 DYNA PROP> 21.20999 -3780.21829 2114.26078 23.76360 2076.21770 DYNA INTERN> 645.52310 922.03787 0.00000 368.78175 314.02658 DYNA EXTERN> -1884.37321 -3713.30480 0.00000 -2512.86330 0.00000 DYNA PRESS> 0.00000 -1384.14514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577400 UPDECI: Nonbond update at step 577420 UPDECI: Nonbond update at step 577440 UPDECI: Nonbond update at step 577460 UPDECI: Nonbond update at step 577480 DYNA> 577500 1155.00000 -3804.15759 2064.23744 -5868.39503 302.54013 DYNA PROP> 20.87827 -3783.83348 2121.66085 20.32411 2155.91397 DYNA INTERN> 655.55180 928.13706 0.00000 373.33695 309.21968 DYNA EXTERN> -1875.77876 -3730.74818 0.00000 -2528.11357 0.00000 DYNA PRESS> 0.00000 -1437.27598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577500 UPDECI: Nonbond update at step 577520 UPDECI: Nonbond update at step 577540 UPDECI: Nonbond update at step 577560 UPDECI: Nonbond update at step 577580 DYNA> 577600 1155.20000 -3802.32424 2024.82510 -5827.14935 296.76375 DYNA PROP> 21.45821 -3783.74708 2084.01241 18.57717 3695.26698 DYNA INTERN> 687.05270 947.85974 0.00000 378.62175 312.52522 DYNA EXTERN> -1857.66195 -3774.46478 0.00000 -2521.08202 0.00000 DYNA PRESS> 0.00000 -2463.51132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 577600 1155.20000 -3802.32424 2024.82510 -5827.14935 296.76375 DYNA PROP> 21.45821 -3779.03483 2084.01241 23.28942 3695.26698 DYNA INTERN> 687.05270 947.85974 0.00000 378.62175 312.52522 DYNA EXTERN> -1857.66195 -3774.46478 0.00000 -2521.08202 0.00000 DYNA PRESS> 0.00000 -2463.51132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577600 UPDECI: Nonbond update at step 577620 UPDECI: Nonbond update at step 577640 UPDECI: Nonbond update at step 577660 UPDECI: Nonbond update at step 577680 DYNA> 577700 1155.40000 -3803.69600 2026.50355 -5830.19955 297.00975 DYNA PROP> 21.00466 -3784.19634 2083.86400 19.49965 2224.22142 DYNA INTERN> 659.06438 942.06255 0.00000 393.57915 307.08224 DYNA EXTERN> -1841.57196 -3773.27652 0.00000 -2517.13937 0.00000 DYNA PRESS> 0.00000 -1482.81428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577700 UPDECI: Nonbond update at step 577720 UPDECI: Nonbond update at step 577740 UPDECI: Nonbond update at step 577760 UPDECI: Nonbond update at step 577780 DYNA> 577800 1155.60000 -3802.06219 2040.41052 -5842.47271 299.04799 DYNA PROP> 21.20797 -3783.80512 2098.66895 18.25706 1503.52963 DYNA INTERN> 652.70517 941.13353 0.00000 369.42256 303.50496 DYNA EXTERN> -1861.97599 -3721.08228 0.00000 -2526.18066 0.00000 DYNA PRESS> 0.00000 -1002.35309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 577800 1155.60000 -3802.06219 2040.41052 -5842.47271 299.04799 DYNA PROP> 21.20797 -3787.95126 2098.66895 14.11093 1503.52963 DYNA INTERN> 652.70517 941.13353 0.00000 369.42256 303.50496 DYNA EXTERN> -1861.97599 -3721.08228 0.00000 -2526.18066 0.00000 DYNA PRESS> 0.00000 -1002.35309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577800 UPDECI: Nonbond update at step 577820 UPDECI: Nonbond update at step 577840 UPDECI: Nonbond update at step 577860 UPDECI: Nonbond update at step 577880 DYNA> 577900 1155.80000 -3803.49070 2021.74528 -5825.23598 296.31236 DYNA PROP> 20.98359 -3783.70903 2078.82395 19.78167 2245.49472 DYNA INTERN> 665.80333 959.99834 0.00000 393.29504 301.86223 DYNA EXTERN> -1872.92339 -3741.72950 0.00000 -2531.54203 0.00000 DYNA PRESS> 0.00000 -1496.99648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 577900 UPDECI: Nonbond update at step 577920 UPDECI: Nonbond update at step 577940 UPDECI: Nonbond update at step 577960 UPDECI: Nonbond update at step 577980 DYNA> 578000 1156.00000 -3802.19263 2035.63970 -5837.83233 298.34877 DYNA PROP> 21.16355 -3783.14594 2093.38636 19.04669 620.76215 DYNA INTERN> 660.88920 937.12361 0.00000 385.50175 296.60340 DYNA EXTERN> -1860.52051 -3731.38942 0.00000 -2526.04037 0.00000 DYNA PRESS> 0.00000 -413.84143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1156.00000 -3803.19636 2041.56940 -5844.76576 299.21784 AVER PROP> 21.27911 -3783.75483 2099.88838 19.44153 2095.72495 AVER INTERN> 667.19024 937.54539 0.00000 381.16061 304.51720 AVER EXTERN> -1872.25016 -3737.37795 0.00000 -2525.55109 0.00000 AVER PRESS> 0.00000 -1397.14996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1156.00000 1.10986 22.84008 23.55924 3.34750 FLUC PROP> 0.24172 0.32667 22.27860 1.14928 714.81450 FLUC INTERN> 17.90005 21.76165 0.00000 13.29821 12.85902 FLUC EXTERN> 19.25390 22.23191 0.00000 6.21930 0.00000 FLUC PRESS> 0.00000 476.54300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53907984E-04 2.53907984E-04 E AT STEP 0 : -3783.8819 -3783.8819 CORR. COEFFICIENT : 0.22437288 0.22437288 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 578000 1156.00000 -3802.19263 2035.63970 -5837.83233 298.34877 DYNA PROP> 21.16355 -3782.88831 2093.38636 19.30432 620.76215 DYNA INTERN> 660.88920 937.12361 0.00000 385.50175 296.60340 DYNA EXTERN> -1860.52051 -3731.38942 0.00000 -2526.04037 0.00000 DYNA PRESS> 0.00000 -413.84143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578000 UPDECI: Nonbond update at step 578020 UPDECI: Nonbond update at step 578040 UPDECI: Nonbond update at step 578060 UPDECI: Nonbond update at step 578080 DYNA> 578100 1156.20000 -3802.68377 2006.24585 -5808.92962 294.04073 DYNA PROP> 21.23098 -3783.50776 2064.38125 19.17601 1849.75435 DYNA INTERN> 671.47350 926.72933 0.00000 368.43090 321.86334 DYNA EXTERN> -1831.79975 -3729.81684 0.00000 -2535.81010 0.00000 DYNA PRESS> 0.00000 -1233.16957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578100 UPDECI: Nonbond update at step 578120 UPDECI: Nonbond update at step 578140 UPDECI: Nonbond update at step 578160 UPDECI: Nonbond update at step 578180 DYNA> 578200 1156.40000 -3801.95148 2040.13326 -5842.08473 299.00736 DYNA PROP> 21.47629 -3783.37480 2098.60920 18.57667 1374.83581 DYNA INTERN> 680.11721 927.22887 0.00000 378.74129 293.04256 DYNA EXTERN> -1857.03875 -3734.54773 0.00000 -2529.62819 0.00000 DYNA PRESS> 0.00000 -916.55720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 578200 1156.40000 -3801.95148 2040.13326 -5842.08473 299.00736 DYNA PROP> 21.47629 -3776.22753 2098.60920 25.72395 1374.83581 DYNA INTERN> 680.11721 927.22887 0.00000 378.74129 293.04256 DYNA EXTERN> -1857.03875 -3734.54773 0.00000 -2529.62819 0.00000 DYNA PRESS> 0.00000 -916.55720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578200 UPDECI: Nonbond update at step 578220 UPDECI: Nonbond update at step 578240 UPDECI: Nonbond update at step 578260 UPDECI: Nonbond update at step 578280 DYNA> 578300 1156.60000 -3803.39687 2029.42419 -5832.82106 297.43781 DYNA PROP> 21.09562 -3783.59048 2086.79731 19.80640 2914.28070 DYNA INTERN> 674.70132 918.00148 0.00000 373.11471 330.87400 DYNA EXTERN> -1848.42687 -3745.17764 0.00000 -2535.90806 0.00000 DYNA PRESS> 0.00000 -1942.85380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578300 UPDECI: Nonbond update at step 578320 UPDECI: Nonbond update at step 578340 UPDECI: Nonbond update at step 578360 UPDECI: Nonbond update at step 578380 DYNA> 578400 1156.80000 -3800.97991 2012.75034 -5813.73025 294.99404 DYNA PROP> 21.49462 -3783.79022 2072.18919 17.18968 653.75221 DYNA INTERN> 677.77803 958.83130 0.00000 383.90257 291.47805 DYNA EXTERN> -1841.69674 -3743.72656 0.00000 -2540.29689 0.00000 DYNA PRESS> 0.00000 -435.83481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 578400 1156.80000 -3800.97991 2012.75034 -5813.73025 294.99404 DYNA PROP> 21.49462 -3787.89289 2072.18919 13.08702 653.75221 DYNA INTERN> 677.77803 958.83130 0.00000 383.90257 291.47805 DYNA EXTERN> -1841.69674 -3743.72656 0.00000 -2540.29689 0.00000 DYNA PRESS> 0.00000 -435.83481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578400 UPDECI: Nonbond update at step 578420 UPDECI: Nonbond update at step 578440 UPDECI: Nonbond update at step 578460 UPDECI: Nonbond update at step 578480 DYNA> 578500 1157.00000 -3803.96429 2039.97246 -5843.93675 298.98379 DYNA PROP> 20.95284 -3783.49916 2096.78143 20.46513 2825.51969 DYNA INTERN> 666.24973 959.74614 0.00000 367.76890 314.28029 DYNA EXTERN> -1814.70106 -3800.72275 0.00000 -2536.55799 0.00000 DYNA PRESS> 0.00000 -1883.67979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578500 UPDECI: Nonbond update at step 578520 UPDECI: Nonbond update at step 578540 UPDECI: Nonbond update at step 578560 UPDECI: Nonbond update at step 578580 DYNA> 578600 1157.20000 -3801.86277 2032.17303 -5834.03580 297.84068 DYNA PROP> 21.26153 -3783.75735 2090.12666 18.10542 1721.21591 DYNA INTERN> 665.13258 918.21474 0.00000 367.20921 312.11074 DYNA EXTERN> -1850.24675 -3700.46817 0.00000 -2545.98814 0.00000 DYNA PRESS> 0.00000 -1147.47728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 578600 1157.20000 -3801.86277 2032.17303 -5834.03580 297.84068 DYNA PROP> 21.26153 -3785.96580 2090.12666 15.89697 1721.21591 DYNA INTERN> 665.13258 918.21474 0.00000 367.20921 312.11074 DYNA EXTERN> -1850.24675 -3700.46817 0.00000 -2545.98814 0.00000 DYNA PRESS> 0.00000 -1147.47728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578600 UPDECI: Nonbond update at step 578620 UPDECI: Nonbond update at step 578640 UPDECI: Nonbond update at step 578660 UPDECI: Nonbond update at step 578680 DYNA> 578700 1157.40000 -3802.27711 2024.71296 -5826.99006 296.74732 DYNA PROP> 21.28814 -3783.24484 2082.35367 19.03227 2105.57470 DYNA INTERN> 685.82945 943.26243 0.00000 387.46507 300.93086 DYNA EXTERN> -1843.10728 -3772.22927 0.00000 -2529.14133 0.00000 DYNA PRESS> 0.00000 -1403.71647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578700 UPDECI: Nonbond update at step 578720 UPDECI: Nonbond update at step 578740 UPDECI: Nonbond update at step 578760 UPDECI: Nonbond update at step 578780 DYNA> 578800 1157.60000 -3802.31061 2028.51273 -5830.82334 297.30422 DYNA PROP> 21.33698 -3783.55305 2086.06887 18.75755 2311.80161 DYNA INTERN> 665.68757 958.23553 0.00000 373.84727 301.06331 DYNA EXTERN> -1833.55205 -3761.57355 0.00000 -2534.53141 0.00000 DYNA PRESS> 0.00000 -1541.20108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 578800 1157.60000 -3802.31061 2028.51273 -5830.82334 297.30422 DYNA PROP> 21.33698 -3784.57739 2086.06887 17.73322 2311.80161 DYNA INTERN> 665.68757 958.23553 0.00000 373.84727 301.06331 DYNA EXTERN> -1833.55205 -3761.57355 0.00000 -2534.53141 0.00000 DYNA PRESS> 0.00000 -1541.20108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578800 UPDECI: Nonbond update at step 578820 UPDECI: Nonbond update at step 578840 UPDECI: Nonbond update at step 578860 UPDECI: Nonbond update at step 578880 DYNA> 578900 1157.80000 -3801.87163 2007.45667 -5809.32830 294.21819 DYNA PROP> 21.37080 -3783.98040 2065.96528 17.89123 2596.21898 DYNA INTERN> 674.87586 943.95879 0.00000 395.29113 303.28776 DYNA EXTERN> -1852.73306 -3742.97411 0.00000 -2531.03467 0.00000 DYNA PRESS> 0.00000 -1730.81265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 578900 UPDECI: Nonbond update at step 578920 UPDECI: Nonbond update at step 578940 UPDECI: Nonbond update at step 578960 UPDECI: Nonbond update at step 578980 DYNA> 579000 1158.00000 -3804.15942 2035.36749 -5839.52691 298.30887 DYNA PROP> 21.19547 -3783.82136 2092.62304 20.33806 1822.30048 DYNA INTERN> 667.92789 926.15277 0.00000 362.08033 316.65753 DYNA EXTERN> -1835.30470 -3732.95610 0.00000 -2544.08463 0.00000 DYNA PRESS> 0.00000 -1214.86698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1158.00000 -3802.70647 2038.19654 -5840.90302 298.72351 AVER PROP> 21.17324 -3783.50604 2095.78461 19.20044 2065.80379 AVER INTERN> 667.48655 939.37363 0.00000 378.60568 304.14337 AVER EXTERN> -1844.20685 -3749.76512 0.00000 -2536.54026 0.00000 AVER PRESS> 0.00000 -1377.20252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1158.00000 1.16165 23.84256 24.57598 3.49443 FLUC PROP> 0.23375 0.30343 23.16212 1.22949 747.89765 FLUC INTERN> 17.96464 20.11885 0.00000 11.24310 11.18383 FLUC EXTERN> 17.83121 19.97178 0.00000 6.09899 0.00000 FLUC PRESS> 0.00000 498.59843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.03209395E-04 -2.03209395E-04 E AT STEP 0 : -3783.4043 -3783.4043 CORR. COEFFICIENT : -0.19332712 -0.19332712 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 579000 1158.00000 -3804.15942 2035.36749 -5839.52691 298.30887 DYNA PROP> 21.19547 -3774.23604 2092.62304 29.92338 1822.30048 DYNA INTERN> 667.92789 926.15277 0.00000 362.08033 316.65753 DYNA EXTERN> -1835.30470 -3732.95610 0.00000 -2544.08463 0.00000 DYNA PRESS> 0.00000 -1214.86698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579000 UPDECI: Nonbond update at step 579020 UPDECI: Nonbond update at step 579040 UPDECI: Nonbond update at step 579060 UPDECI: Nonbond update at step 579080 DYNA> 579100 1158.20000 -3802.84490 2058.39431 -5861.23921 301.68374 DYNA PROP> 21.19834 -3783.42078 2116.88040 19.42412 2424.60975 DYNA INTERN> 639.59949 972.93313 0.00000 372.66854 304.67337 DYNA EXTERN> -1877.88834 -3722.98433 0.00000 -2550.24107 0.00000 DYNA PRESS> 0.00000 -1616.40650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579100 UPDECI: Nonbond update at step 579120 UPDECI: Nonbond update at step 579140 UPDECI: Nonbond update at step 579160 UPDECI: Nonbond update at step 579180 DYNA> 579200 1158.40000 -3802.73745 2014.23121 -5816.96866 295.21108 DYNA PROP> 21.39373 -3782.97461 2072.69087 19.76284 1569.34160 DYNA INTERN> 690.25170 919.82610 0.00000 385.65160 295.62101 DYNA EXTERN> -1855.02992 -3711.48800 0.00000 -2541.80115 0.00000 DYNA PRESS> 0.00000 -1046.22773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 579200 1158.40000 -3802.73745 2014.23121 -5816.96866 295.21108 DYNA PROP> 21.39373 -3783.55585 2072.69087 19.18161 1569.34160 DYNA INTERN> 690.25170 919.82610 0.00000 385.65160 295.62101 DYNA EXTERN> -1855.02992 -3711.48800 0.00000 -2541.80115 0.00000 DYNA PRESS> 0.00000 -1046.22773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579200 UPDECI: Nonbond update at step 579220 UPDECI: Nonbond update at step 579240 UPDECI: Nonbond update at step 579260 UPDECI: Nonbond update at step 579280 DYNA> 579300 1158.60000 -3801.28296 2021.24753 -5822.53049 296.23941 DYNA PROP> 21.55699 -3782.13507 2080.37918 19.14789 3133.16208 DYNA INTERN> 669.13221 942.53835 0.00000 384.20772 291.36545 DYNA EXTERN> -1860.87896 -3694.90121 0.00000 -2553.99405 0.00000 DYNA PRESS> 0.00000 -2088.77472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579300 UPDECI: Nonbond update at step 579320 UPDECI: Nonbond update at step 579340 UPDECI: Nonbond update at step 579360 UPDECI: Nonbond update at step 579380 DYNA> 579400 1158.80000 -3801.83352 2074.26294 -5876.09646 304.00949 DYNA PROP> 21.28619 -3781.79498 2132.58253 20.03854 2490.59339 DYNA INTERN> 670.51936 931.53729 0.00000 366.24967 286.94435 DYNA EXTERN> -1848.10058 -3734.65309 0.00000 -2548.59346 0.00000 DYNA PRESS> 0.00000 -1660.39559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 579400 1158.80000 -3801.83352 2074.26294 -5876.09646 304.00949 DYNA PROP> 21.28619 -3781.11929 2132.58253 20.71423 2490.59339 DYNA INTERN> 670.51936 931.53729 0.00000 366.24967 286.94435 DYNA EXTERN> -1848.10058 -3734.65309 0.00000 -2548.59346 0.00000 DYNA PRESS> 0.00000 -1660.39559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579400 UPDECI: Nonbond update at step 579420 UPDECI: Nonbond update at step 579440 UPDECI: Nonbond update at step 579460 UPDECI: Nonbond update at step 579480 DYNA> 579500 1159.00000 -3800.38976 2073.18656 -5873.57631 303.85174 DYNA PROP> 21.53885 -3781.14124 2132.37131 19.24852 1215.45854 DYNA INTERN> 684.42620 921.32112 0.00000 374.51383 302.16640 DYNA EXTERN> -1879.11019 -3746.41620 0.00000 -2530.47747 0.00000 DYNA PRESS> 0.00000 -810.30569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579500 UPDECI: Nonbond update at step 579520 UPDECI: Nonbond update at step 579540 UPDECI: Nonbond update at step 579560 UPDECI: Nonbond update at step 579580 DYNA> 579600 1159.20000 -3800.73864 2023.08659 -5823.82524 296.50895 DYNA PROP> 21.37823 -3780.78219 2081.95371 19.95645 2135.78374 DYNA INTERN> 687.69384 889.25664 0.00000 372.14980 306.10178 DYNA EXTERN> -1823.27134 -3738.25289 0.00000 -2517.50306 0.00000 DYNA PRESS> 0.00000 -1423.85583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 579600 1159.20000 -3800.73864 2023.08659 -5823.82524 296.50895 DYNA PROP> 21.37823 -3786.44476 2081.95371 14.29388 2135.78374 DYNA INTERN> 687.69384 889.25664 0.00000 372.14980 306.10178 DYNA EXTERN> -1823.27134 -3738.25289 0.00000 -2517.50306 0.00000 DYNA PRESS> 0.00000 -1423.85583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579600 UPDECI: Nonbond update at step 579620 UPDECI: Nonbond update at step 579640 UPDECI: Nonbond update at step 579660 UPDECI: Nonbond update at step 579680 DYNA> 579700 1159.40000 -3800.23401 2027.58220 -5827.81621 297.16784 DYNA PROP> 21.40500 -3781.48318 2086.53519 18.75083 664.85057 DYNA INTERN> 666.59663 926.58779 0.00000 374.18140 310.03596 DYNA EXTERN> -1874.10275 -3726.89777 0.00000 -2504.21747 0.00000 DYNA PRESS> 0.00000 -443.23371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579700 UPDECI: Nonbond update at step 579720 UPDECI: Nonbond update at step 579740 UPDECI: Nonbond update at step 579760 UPDECI: Nonbond update at step 579780 DYNA> 579800 1159.60000 -3801.01896 2028.14057 -5829.15953 297.24967 DYNA PROP> 21.31555 -3781.34863 2086.59364 19.67033 2953.58456 DYNA INTERN> 690.87755 926.20552 0.00000 360.87074 305.87427 DYNA EXTERN> -1868.61879 -3722.02728 0.00000 -2522.34154 0.00000 DYNA PRESS> 0.00000 -1969.05637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 579800 1159.60000 -3801.01896 2028.14057 -5829.15953 297.24967 DYNA PROP> 21.31555 -3779.83172 2086.59364 21.18724 2953.58456 DYNA INTERN> 690.87755 926.20552 0.00000 360.87074 305.87427 DYNA EXTERN> -1868.61879 -3722.02728 0.00000 -2522.34154 0.00000 DYNA PRESS> 0.00000 -1969.05637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579800 UPDECI: Nonbond update at step 579820 UPDECI: Nonbond update at step 579840 UPDECI: Nonbond update at step 579860 UPDECI: Nonbond update at step 579880 DYNA> 579900 1159.80000 -3800.78030 2016.30739 -5817.08769 295.51537 DYNA PROP> 21.39770 -3780.71940 2075.10602 20.06090 1860.52877 DYNA INTERN> 667.57968 936.43688 0.00000 360.83730 318.41313 DYNA EXTERN> -1850.28466 -3723.73938 0.00000 -2526.33063 0.00000 DYNA PRESS> 0.00000 -1240.35252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 579900 UPDECI: Nonbond update at step 579920 UPDECI: Nonbond update at step 579940 UPDECI: Nonbond update at step 579960 UPDECI: Nonbond update at step 579980 DYNA> 580000 1160.00000 -3800.43845 2023.20960 -5823.64805 296.52698 DYNA PROP> 21.69537 -3781.44947 2083.10896 18.98898 1845.13760 DYNA INTERN> 688.94794 967.27078 0.00000 361.99592 302.49951 DYNA EXTERN> -1875.86222 -3730.37898 0.00000 -2538.12100 0.00000 DYNA PRESS> 0.00000 -1230.09174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1160.00000 -3801.35070 2033.23007 -5834.58077 297.99561 AVER PROP> 21.36315 -3781.76519 2092.01356 19.58551 2105.52064 AVER INTERN> 673.00319 937.85456 0.00000 372.46212 300.96434 AVER EXTERN> -1858.83199 -3726.12815 0.00000 -2533.90484 0.00000 AVER PRESS> 0.00000 -1403.68043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1160.00000 1.41222 25.55895 26.09721 3.74599 FLUC PROP> 0.20812 1.06904 24.96800 1.10236 779.66247 FLUC INTERN> 17.50129 19.74155 0.00000 11.70429 12.35832 FLUC EXTERN> 19.59579 17.38546 0.00000 14.81489 0.00000 FLUC PRESS> 0.00000 519.77498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.05753178E-03 3.05753178E-03 E AT STEP 0 : -3783.2955 -3783.2955 CORR. COEFFICIENT : 0.82563101 0.82563101 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 580000 1160.00000 -3800.43845 2023.20960 -5823.64805 296.52698 DYNA PROP> 21.69537 -3790.23279 2083.10896 10.20565 1845.13760 DYNA INTERN> 688.94794 967.27078 0.00000 361.99592 302.49951 DYNA EXTERN> -1875.86222 -3730.37898 0.00000 -2538.12100 0.00000 DYNA PRESS> 0.00000 -1230.09174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580000 UPDECI: Nonbond update at step 580020 UPDECI: Nonbond update at step 580040 UPDECI: Nonbond update at step 580060 UPDECI: Nonbond update at step 580080 DYNA> 580100 1160.20000 -3801.05810 2038.73640 -5839.79450 298.80263 DYNA PROP> 21.62080 -3782.70124 2098.88906 18.35686 2150.84304 DYNA INTERN> 683.26064 926.98427 0.00000 403.62706 316.49386 DYNA EXTERN> -1891.45611 -3739.53190 0.00000 -2539.17233 0.00000 DYNA PRESS> 0.00000 -1433.89536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580100 UPDECI: Nonbond update at step 580120 UPDECI: Nonbond update at step 580140 UPDECI: Nonbond update at step 580160 UPDECI: Nonbond update at step 580180 DYNA> 580200 1160.40000 -3802.13878 2032.92958 -5835.06836 297.95157 DYNA PROP> 21.35000 -3781.98919 2091.03431 20.14959 1949.97543 DYNA INTERN> 685.45376 919.25228 0.00000 354.72675 323.43794 DYNA EXTERN> -1856.27960 -3723.37438 0.00000 -2538.28512 0.00000 DYNA PRESS> 0.00000 -1299.98362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 580200 1160.40000 -3802.13878 2032.92958 -5835.06836 297.95157 DYNA PROP> 21.35000 -3779.29993 2091.03431 22.83885 1949.97543 DYNA INTERN> 685.45376 919.25228 0.00000 354.72675 323.43794 DYNA EXTERN> -1856.27960 -3723.37438 0.00000 -2538.28512 0.00000 DYNA PRESS> 0.00000 -1299.98362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580200 UPDECI: Nonbond update at step 580220 UPDECI: Nonbond update at step 580240 UPDECI: Nonbond update at step 580260 UPDECI: Nonbond update at step 580280 DYNA> 580300 1160.60000 -3802.15949 2009.94583 -5812.10532 294.58301 DYNA PROP> 21.49662 -3782.35473 2069.02881 19.80476 1676.69204 DYNA INTERN> 687.30520 941.31746 0.00000 356.89666 323.88240 DYNA EXTERN> -1853.88159 -3725.48497 0.00000 -2542.14048 0.00000 DYNA PRESS> 0.00000 -1117.79469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580300 UPDECI: Nonbond update at step 580320 UPDECI: Nonbond update at step 580340 UPDECI: Nonbond update at step 580360 UPDECI: Nonbond update at step 580380 DYNA> 580400 1160.80000 -3802.66057 2076.38830 -5879.04887 304.32099 DYNA PROP> 21.20568 -3781.61367 2134.69711 21.04690 1973.71606 DYNA INTERN> 664.15890 907.99596 0.00000 385.17287 298.48156 DYNA EXTERN> -1864.24778 -3742.81584 0.00000 -2527.79453 0.00000 DYNA PRESS> 0.00000 -1315.81071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 580400 1160.80000 -3802.66057 2076.38830 -5879.04887 304.32099 DYNA PROP> 21.20568 -3784.88137 2134.69711 17.77919 1973.71606 DYNA INTERN> 664.15890 907.99596 0.00000 385.17287 298.48156 DYNA EXTERN> -1864.24778 -3742.81584 0.00000 -2527.79453 0.00000 DYNA PRESS> 0.00000 -1315.81071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580400 UPDECI: Nonbond update at step 580420 UPDECI: Nonbond update at step 580440 UPDECI: Nonbond update at step 580460 UPDECI: Nonbond update at step 580480 DYNA> 580500 1161.00000 -3799.57967 2047.22331 -5846.80298 300.04649 DYNA PROP> 21.68618 -3780.94107 2107.55974 18.63860 2863.63252 DYNA INTERN> 688.84318 898.13156 0.00000 405.97696 306.25270 DYNA EXTERN> -1867.31658 -3747.50096 0.00000 -2531.18984 0.00000 DYNA PRESS> 0.00000 -1909.08835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580500 UPDECI: Nonbond update at step 580520 UPDECI: Nonbond update at step 580540 UPDECI: Nonbond update at step 580560 UPDECI: Nonbond update at step 580580 DYNA> 580600 1161.20000 -3803.10423 2075.74972 -5878.85395 304.22740 DYNA PROP> 21.14524 -3780.91348 2132.87847 22.19075 2036.89957 DYNA INTERN> 665.12908 939.39711 0.00000 384.89140 313.45529 DYNA EXTERN> -1865.75435 -3787.53850 0.00000 -2528.43398 0.00000 DYNA PRESS> 0.00000 -1357.93305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 580600 1161.20000 -3803.10423 2075.74972 -5878.85395 304.22740 DYNA PROP> 21.14524 -3782.09817 2132.87847 21.00606 2036.89957 DYNA INTERN> 665.12908 939.39711 0.00000 384.89140 313.45529 DYNA EXTERN> -1865.75435 -3787.53850 0.00000 -2528.43398 0.00000 DYNA PRESS> 0.00000 -1357.93305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580600 UPDECI: Nonbond update at step 580620 UPDECI: Nonbond update at step 580640 UPDECI: Nonbond update at step 580660 UPDECI: Nonbond update at step 580680 DYNA> 580700 1161.40000 -3800.18436 2040.44186 -5840.62622 299.05259 DYNA PROP> 21.42434 -3781.67456 2100.05338 18.50980 2152.58473 DYNA INTERN> 701.06308 901.15136 0.00000 390.54910 317.17465 DYNA EXTERN> -1854.84380 -3764.85458 0.00000 -2530.86602 0.00000 DYNA PRESS> 0.00000 -1435.05648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580700 UPDECI: Nonbond update at step 580720 UPDECI: Nonbond update at step 580740 UPDECI: Nonbond update at step 580760 UPDECI: Nonbond update at step 580780 DYNA> 580800 1161.60000 -3798.81117 2008.27245 -5807.08362 294.33775 DYNA PROP> 21.42445 -3780.34089 2068.30586 18.47028 2882.29516 DYNA INTERN> 692.95145 937.09460 0.00000 396.31945 318.15051 DYNA EXTERN> -1852.68796 -3763.73050 0.00000 -2535.18118 0.00000 DYNA PRESS> 0.00000 -1921.53011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 580800 1161.60000 -3798.81117 2008.27245 -5807.08362 294.33775 DYNA PROP> 21.42445 -3773.46564 2068.30586 25.34553 2882.29516 DYNA INTERN> 692.95145 937.09460 0.00000 396.31945 318.15051 DYNA EXTERN> -1852.68796 -3763.73050 0.00000 -2535.18118 0.00000 DYNA PRESS> 0.00000 -1921.53011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580800 UPDECI: Nonbond update at step 580820 UPDECI: Nonbond update at step 580840 UPDECI: Nonbond update at step 580860 UPDECI: Nonbond update at step 580880 DYNA> 580900 1161.80000 -3800.38499 2050.86499 -5851.24997 300.58023 DYNA PROP> 21.12987 -3779.33422 2108.81519 21.05077 3303.69493 DYNA INTERN> 682.14369 939.97439 0.00000 387.76121 292.47167 DYNA EXTERN> -1850.77973 -3782.06680 0.00000 -2520.75441 0.00000 DYNA PRESS> 0.00000 -2202.46328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 580900 UPDECI: Nonbond update at step 580920 UPDECI: Nonbond update at step 580940 UPDECI: Nonbond update at step 580960 UPDECI: Nonbond update at step 580980 DYNA> 581000 1162.00000 -3798.68507 2034.76618 -5833.45125 298.22074 DYNA PROP> 21.71339 -3779.98269 2095.12812 18.70238 1435.41760 DYNA INTERN> 704.75049 946.60624 0.00000 368.89240 311.12354 DYNA EXTERN> -1871.72362 -3770.11473 0.00000 -2522.98556 0.00000 DYNA PRESS> 0.00000 -956.94507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1162.00000 -3800.93848 2044.48682 -5845.42531 299.64543 AVER PROP> 21.40788 -3781.23508 2103.58460 19.70341 2082.01340 AVER INTERN> 677.30829 934.53989 0.00000 378.93095 305.27966 AVER EXTERN> -1858.18564 -3751.39438 0.00000 -2531.90407 0.00000 AVER PRESS> 0.00000 -1388.00893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1162.00000 1.54639 25.43383 26.21161 3.72765 FLUC PROP> 0.24363 0.94596 24.63661 1.36702 793.88783 FLUC INTERN> 18.81666 19.22920 0.00000 13.40829 12.28679 FLUC EXTERN> 18.54557 27.02538 0.00000 9.56500 0.00000 FLUC PRESS> 0.00000 529.25855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.82716593E-03 2.82716593E-03 E AT STEP 0 : -3782.6501 -3782.6501 CORR. COEFFICIENT : 0.86275451 0.86275451 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 581000 1162.00000 -3798.68507 2034.76618 -5833.45125 298.22074 DYNA PROP> 21.71339 -3773.67021 2095.12812 25.01487 1435.41760 DYNA INTERN> 704.75049 946.60624 0.00000 368.89240 311.12354 DYNA EXTERN> -1871.72362 -3770.11473 0.00000 -2522.98556 0.00000 DYNA PRESS> 0.00000 -956.94507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581000 UPDECI: Nonbond update at step 581020 UPDECI: Nonbond update at step 581040 UPDECI: Nonbond update at step 581060 UPDECI: Nonbond update at step 581080 DYNA> 581100 1162.20000 -3799.41340 2050.30530 -5849.71869 300.49820 DYNA PROP> 21.68651 -3780.19203 2110.12999 19.22137 2143.65145 DYNA INTERN> 709.43856 935.64762 0.00000 369.61548 283.58360 DYNA EXTERN> -1873.35126 -3742.47151 0.00000 -2532.18120 0.00000 DYNA PRESS> 0.00000 -1429.10097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581100 UPDECI: Nonbond update at step 581120 UPDECI: Nonbond update at step 581140 UPDECI: Nonbond update at step 581160 UPDECI: Nonbond update at step 581180 DYNA> 581200 1162.40000 -3799.78713 2041.94520 -5841.73233 299.27292 DYNA PROP> 21.57875 -3780.12811 2101.55471 19.65902 3155.30417 DYNA INTERN> 683.34529 958.46427 0.00000 385.54393 304.86739 DYNA EXTERN> -1908.06277 -3740.72209 0.00000 -2525.16836 0.00000 DYNA PRESS> 0.00000 -2103.53611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 581200 1162.40000 -3799.78713 2041.94520 -5841.73233 299.27292 DYNA PROP> 21.57875 -3781.26943 2101.55471 18.51769 3155.30417 DYNA INTERN> 683.34529 958.46427 0.00000 385.54393 304.86739 DYNA EXTERN> -1908.06277 -3740.72209 0.00000 -2525.16836 0.00000 DYNA PRESS> 0.00000 -2103.53611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581200 UPDECI: Nonbond update at step 581220 UPDECI: Nonbond update at step 581240 UPDECI: Nonbond update at step 581260 UPDECI: Nonbond update at step 581280 DYNA> 581300 1162.60000 -3800.63460 2044.99086 -5845.62546 299.71930 DYNA PROP> 21.45509 -3780.38359 2104.12441 20.25101 2460.74942 DYNA INTERN> 661.09869 932.12640 0.00000 373.79276 320.73804 DYNA EXTERN> -1854.05698 -3764.31578 0.00000 -2515.00859 0.00000 DYNA PRESS> 0.00000 -1640.49961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581300 UPDECI: Nonbond update at step 581320 UPDECI: Nonbond update at step 581340 UPDECI: Nonbond update at step 581360 UPDECI: Nonbond update at step 581380 DYNA> 581400 1162.80000 -3799.54780 2055.37963 -5854.92743 301.24190 DYNA PROP> 21.68029 -3780.30809 2114.84050 19.23972 2668.97722 DYNA INTERN> 683.79314 952.90259 0.00000 379.87333 299.49963 DYNA EXTERN> -1893.28741 -3758.27707 0.00000 -2519.43163 0.00000 DYNA PRESS> 0.00000 -1779.31815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 581400 1162.80000 -3799.54780 2055.37963 -5854.92743 301.24190 DYNA PROP> 21.68029 -3779.03439 2114.84050 20.51342 2668.97722 DYNA INTERN> 683.79314 952.90259 0.00000 379.87333 299.49963 DYNA EXTERN> -1893.28741 -3758.27707 0.00000 -2519.43163 0.00000 DYNA PRESS> 0.00000 -1779.31815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581400 UPDECI: Nonbond update at step 581420 UPDECI: Nonbond update at step 581440 UPDECI: Nonbond update at step 581460 UPDECI: Nonbond update at step 581480 DYNA> 581500 1163.00000 -3797.94787 2000.67744 -5798.62531 293.22461 DYNA PROP> 21.90764 -3781.03809 2062.37055 16.90978 3372.01843 DYNA INTERN> 710.59331 947.54860 0.00000 399.90881 311.00158 DYNA EXTERN> -1869.15527 -3768.03348 0.00000 -2530.48886 0.00000 DYNA PRESS> 0.00000 -2248.01228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581500 UPDECI: Nonbond update at step 581520 UPDECI: Nonbond update at step 581540 UPDECI: Nonbond update at step 581560 UPDECI: Nonbond update at step 581580 DYNA> 581600 1163.20000 -3800.03209 2039.80144 -5839.83353 298.95872 DYNA PROP> 21.44164 -3780.82355 2099.17995 19.20855 2533.93672 DYNA INTERN> 679.02155 938.31933 0.00000 383.88162 310.25852 DYNA EXTERN> -1858.46083 -3759.57175 0.00000 -2533.28197 0.00000 DYNA PRESS> 0.00000 -1689.29114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 581600 1163.20000 -3800.03209 2039.80144 -5839.83353 298.95872 DYNA PROP> 21.44164 -3769.15595 2099.17995 30.87615 2533.93672 DYNA INTERN> 679.02155 938.31933 0.00000 383.88162 310.25852 DYNA EXTERN> -1858.46083 -3759.57175 0.00000 -2533.28197 0.00000 DYNA PRESS> 0.00000 -1689.29114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581600 UPDECI: Nonbond update at step 581620 UPDECI: Nonbond update at step 581640 UPDECI: Nonbond update at step 581660 UPDECI: Nonbond update at step 581680 DYNA> 581700 1163.40000 -3802.68708 2061.95226 -5864.63935 302.20521 DYNA PROP> 21.18685 -3780.42204 2118.66477 22.26504 1707.95047 DYNA INTERN> 658.52403 950.20142 0.00000 359.01987 314.21855 DYNA EXTERN> -1866.41444 -3747.02891 0.00000 -2533.15987 0.00000 DYNA PRESS> 0.00000 -1138.63365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581700 UPDECI: Nonbond update at step 581720 UPDECI: Nonbond update at step 581740 UPDECI: Nonbond update at step 581760 UPDECI: Nonbond update at step 581780 DYNA> 581800 1163.60000 -3799.01952 2038.00737 -5837.02689 298.69578 DYNA PROP> 21.64766 -3780.61756 2098.38184 18.40196 3359.11696 DYNA INTERN> 719.14020 916.51080 0.00000 357.02056 269.31201 DYNA EXTERN> -1866.18080 -3698.43618 0.00000 -2534.39347 0.00000 DYNA PRESS> 0.00000 -2239.41131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 581800 1163.60000 -3799.01952 2038.00737 -5837.02689 298.69578 DYNA PROP> 21.64766 -3770.54769 2098.38184 28.47184 3359.11696 DYNA INTERN> 719.14020 916.51080 0.00000 357.02056 269.31201 DYNA EXTERN> -1866.18080 -3698.43618 0.00000 -2534.39347 0.00000 DYNA PRESS> 0.00000 -2239.41131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581800 UPDECI: Nonbond update at step 581820 UPDECI: Nonbond update at step 581840 UPDECI: Nonbond update at step 581860 UPDECI: Nonbond update at step 581880 DYNA> 581900 1163.80000 -3800.10765 2022.71582 -5822.82347 296.45461 DYNA PROP> 21.44937 -3781.03351 2082.79531 19.07414 1715.19457 DYNA INTERN> 690.76642 951.05288 0.00000 377.20764 283.41410 DYNA EXTERN> -1860.86099 -3729.30110 0.00000 -2535.10242 0.00000 DYNA PRESS> 0.00000 -1143.46305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 581900 UPDECI: Nonbond update at step 581920 UPDECI: Nonbond update at step 581940 UPDECI: Nonbond update at step 581960 UPDECI: Nonbond update at step 581980 DYNA> 582000 1164.00000 -3801.72922 2063.61191 -5865.34113 302.44845 DYNA PROP> 21.28107 -3780.71896 2122.01221 21.01026 1706.48262 DYNA INTERN> 670.95231 924.23260 0.00000 345.47341 296.82381 DYNA EXTERN> -1865.78966 -3700.71256 0.00000 -2536.32105 0.00000 DYNA PRESS> 0.00000 -1137.65508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1164.00000 -3800.21088 2043.88008 -5844.09095 299.55650 AVER PROP> 21.47009 -3780.45932 2103.13401 19.75156 2149.27217 AVER INTERN> 682.04267 942.74107 0.00000 372.29049 299.57609 AVER EXTERN> -1869.95777 -3743.06498 0.00000 -2527.71852 0.00000 AVER PRESS> 0.00000 -1432.84811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1164.00000 1.15840 25.60480 26.23958 3.75271 FLUC PROP> 0.23267 0.42582 24.96569 1.18037 746.15301 FLUC INTERN> 19.49689 21.89910 0.00000 12.09904 13.32996 FLUC EXTERN> 16.10221 18.97405 0.00000 7.25053 0.00000 FLUC PRESS> 0.00000 497.43534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18900671E-03 -1.18900671E-03 E AT STEP 0 : -3779.8642 -3779.8642 CORR. COEFFICIENT : -0.80606738 -0.80606738 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 582000 1164.00000 -3801.72922 2063.61191 -5865.34113 302.44845 DYNA PROP> 21.28107 -3781.63198 2122.01221 20.09724 1706.48262 DYNA INTERN> 670.95231 924.23260 0.00000 345.47341 296.82381 DYNA EXTERN> -1865.78966 -3700.71256 0.00000 -2536.32105 0.00000 DYNA PRESS> 0.00000 -1137.65508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582000 UPDECI: Nonbond update at step 582020 UPDECI: Nonbond update at step 582040 UPDECI: Nonbond update at step 582060 UPDECI: Nonbond update at step 582080 DYNA> 582100 1164.20000 -3802.76636 2054.15944 -5856.92581 301.06307 DYNA PROP> 21.01182 -3781.12894 2111.66925 21.63743 1597.99095 DYNA INTERN> 666.13425 948.20931 0.00000 360.22742 293.15148 DYNA EXTERN> -1861.06390 -3737.83125 0.00000 -2525.75311 0.00000 DYNA PRESS> 0.00000 -1065.32730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582100 UPDECI: Nonbond update at step 582120 UPDECI: Nonbond update at step 582140 UPDECI: Nonbond update at step 582160 UPDECI: Nonbond update at step 582180 DYNA> 582200 1164.40000 -3800.62426 2019.66120 -5820.28547 296.00692 DYNA PROP> 21.38900 -3780.86149 2078.83011 19.76278 2226.92072 DYNA INTERN> 678.13451 956.56029 0.00000 369.16385 295.86726 DYNA EXTERN> -1863.17848 -3728.32093 0.00000 -2528.51196 0.00000 DYNA PRESS> 0.00000 -1484.61381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 582200 1164.40000 -3800.62426 2019.66120 -5820.28547 296.00692 DYNA PROP> 21.38900 -3785.75155 2078.83011 14.87272 2226.92072 DYNA INTERN> 678.13451 956.56029 0.00000 369.16385 295.86726 DYNA EXTERN> -1863.17848 -3728.32093 0.00000 -2528.51196 0.00000 DYNA PRESS> 0.00000 -1484.61381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582200 UPDECI: Nonbond update at step 582220 UPDECI: Nonbond update at step 582240 UPDECI: Nonbond update at step 582260 UPDECI: Nonbond update at step 582280 DYNA> 582300 1164.60000 -3797.70060 2016.59354 -5814.29415 295.55731 DYNA PROP> 21.95537 -3781.01319 2079.18409 16.68741 2749.30243 DYNA INTERN> 704.84598 950.13307 0.00000 365.77116 323.61020 DYNA EXTERN> -1890.72876 -3738.89931 0.00000 -2529.02649 0.00000 DYNA PRESS> 0.00000 -1832.86828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582300 UPDECI: Nonbond update at step 582320 UPDECI: Nonbond update at step 582340 UPDECI: Nonbond update at step 582360 UPDECI: Nonbond update at step 582380 DYNA> 582400 1164.80000 -3800.56854 2049.56209 -5850.13064 300.38927 DYNA PROP> 21.67871 -3780.12214 2109.36641 20.44640 1372.35959 DYNA INTERN> 700.63469 897.39450 0.00000 351.46547 311.08066 DYNA EXTERN> -1829.11011 -3754.51134 0.00000 -2527.08451 0.00000 DYNA PRESS> 0.00000 -914.90640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 582400 1164.80000 -3800.56854 2049.56209 -5850.13064 300.38927 DYNA PROP> 21.67871 -3779.41190 2109.36641 21.15664 1372.35959 DYNA INTERN> 700.63469 897.39450 0.00000 351.46547 311.08066 DYNA EXTERN> -1829.11011 -3754.51134 0.00000 -2527.08451 0.00000 DYNA PRESS> 0.00000 -914.90640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582400 UPDECI: Nonbond update at step 582420 UPDECI: Nonbond update at step 582440 UPDECI: Nonbond update at step 582460 UPDECI: Nonbond update at step 582480 DYNA> 582500 1165.00000 -3800.88765 2046.39047 -5847.27811 299.92443 DYNA PROP> 21.43292 -3780.12790 2105.43681 20.75975 2604.63589 DYNA INTERN> 667.29708 941.09839 0.00000 364.75503 305.09617 DYNA EXTERN> -1850.92512 -3739.48368 0.00000 -2535.11598 0.00000 DYNA PRESS> 0.00000 -1736.42393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582500 UPDECI: Nonbond update at step 582520 UPDECI: Nonbond update at step 582540 UPDECI: Nonbond update at step 582560 UPDECI: Nonbond update at step 582580 DYNA> 582600 1165.20000 -3799.90445 2049.50236 -5849.40682 300.38052 DYNA PROP> 21.57512 -3780.14270 2109.22936 19.76176 2862.92543 DYNA INTERN> 667.38638 942.34348 0.00000 362.82628 325.99360 DYNA EXTERN> -1864.69611 -3741.50140 0.00000 -2541.75905 0.00000 DYNA PRESS> 0.00000 -1908.61696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 582600 1165.20000 -3799.90445 2049.50236 -5849.40682 300.38052 DYNA PROP> 21.57512 -3783.11716 2109.22936 16.78730 2862.92543 DYNA INTERN> 667.38638 942.34348 0.00000 362.82628 325.99360 DYNA EXTERN> -1864.69611 -3741.50140 0.00000 -2541.75905 0.00000 DYNA PRESS> 0.00000 -1908.61696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582600 UPDECI: Nonbond update at step 582620 UPDECI: Nonbond update at step 582640 UPDECI: Nonbond update at step 582660 UPDECI: Nonbond update at step 582680 DYNA> 582700 1165.40000 -3798.13993 1992.98644 -5791.12637 292.09739 DYNA PROP> 21.96400 -3780.65690 2055.31227 17.48302 1998.07070 DYNA INTERN> 713.98640 943.29828 0.00000 371.48054 329.90614 DYNA EXTERN> -1881.68062 -3720.81718 0.00000 -2547.29993 0.00000 DYNA PRESS> 0.00000 -1332.04714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582700 UPDECI: Nonbond update at step 582720 UPDECI: Nonbond update at step 582740 UPDECI: Nonbond update at step 582760 UPDECI: Nonbond update at step 582780 DYNA> 582800 1165.60000 -3799.59751 2047.85726 -5847.45478 300.13941 DYNA PROP> 21.54181 -3779.63042 2107.91789 19.96709 1595.33829 DYNA INTERN> 668.87383 923.53519 0.00000 376.35751 305.17661 DYNA EXTERN> -1862.34229 -3720.24797 0.00000 -2538.80766 0.00000 DYNA PRESS> 0.00000 -1063.55886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 582800 1165.60000 -3799.59751 2047.85726 -5847.45478 300.13941 DYNA PROP> 21.54181 -3779.39093 2107.91789 20.20658 1595.33829 DYNA INTERN> 668.87383 923.53519 0.00000 376.35751 305.17661 DYNA EXTERN> -1862.34229 -3720.24797 0.00000 -2538.80766 0.00000 DYNA PRESS> 0.00000 -1063.55886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582800 UPDECI: Nonbond update at step 582820 UPDECI: Nonbond update at step 582840 UPDECI: Nonbond update at step 582860 UPDECI: Nonbond update at step 582880 DYNA> 582900 1165.80000 -3799.88629 2054.23368 -5854.11996 301.07395 DYNA PROP> 21.58802 -3779.53386 2114.23285 20.35242 2119.71027 DYNA INTERN> 675.76456 908.40957 0.00000 377.47857 310.00085 DYNA EXTERN> -1855.27998 -3730.95971 0.00000 -2539.53382 0.00000 DYNA PRESS> 0.00000 -1413.14018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 582900 UPDECI: Nonbond update at step 582920 UPDECI: Nonbond update at step 582940 UPDECI: Nonbond update at step 582960 UPDECI: Nonbond update at step 582980 DYNA> 583000 1166.00000 -3800.07801 2114.31668 -5914.39469 309.87988 DYNA PROP> 21.43144 -3779.26490 2173.68136 20.81311 2429.04370 DYNA INTERN> 686.47263 902.39928 0.00000 345.41316 278.49866 DYNA EXTERN> -1873.33328 -3725.98304 0.00000 -2527.86210 0.00000 DYNA PRESS> 0.00000 -1619.36247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1166.00000 -3800.18825 2038.87644 -5839.06469 298.82315 AVER PROP> 21.53859 -3780.22653 2098.76291 19.96172 2118.91219 AVER INTERN> 679.64841 941.19505 0.00000 368.04360 304.45240 AVER EXTERN> -1863.96378 -3734.00823 0.00000 -2534.43212 0.00000 AVER PRESS> 0.00000 -1412.60812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1166.00000 1.13511 24.49555 25.19884 3.59013 FLUC PROP> 0.20579 0.55504 23.84895 1.12208 802.61056 FLUC INTERN> 17.17644 19.87656 0.00000 14.08566 12.85877 FLUC EXTERN> 16.52049 21.76771 0.00000 6.70204 0.00000 FLUC PRESS> 0.00000 535.07371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63680019E-03 1.63680019E-03 E AT STEP 0 : -3781.0458 -3781.0458 CORR. COEFFICIENT : 0.85129999 0.85129999 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 583000 1166.00000 -3800.07801 2114.31668 -5914.39469 309.87988 DYNA PROP> 21.43144 -3778.36016 2173.68136 21.71786 2429.04370 DYNA INTERN> 686.47263 902.39928 0.00000 345.41316 278.49866 DYNA EXTERN> -1873.33328 -3725.98304 0.00000 -2527.86210 0.00000 DYNA PRESS> 0.00000 -1619.36247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583000 UPDECI: Nonbond update at step 583020 UPDECI: Nonbond update at step 583040 UPDECI: Nonbond update at step 583060 UPDECI: Nonbond update at step 583080 DYNA> 583100 1166.20000 -3798.46945 2066.39030 -5864.85975 302.85566 DYNA PROP> 21.68890 -3779.35621 2127.80100 19.11324 1903.16012 DYNA INTERN> 663.94676 997.58010 0.00000 337.69861 291.25568 DYNA EXTERN> -1881.78412 -3736.80016 0.00000 -2536.75663 0.00000 DYNA PRESS> 0.00000 -1268.77342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583100 UPDECI: Nonbond update at step 583120 UPDECI: Nonbond update at step 583140 UPDECI: Nonbond update at step 583160 UPDECI: Nonbond update at step 583180 DYNA> 583200 1166.40000 -3799.37276 2029.61470 -5828.98746 297.46573 DYNA PROP> 21.49326 -3779.66226 2089.63885 19.71050 1480.54990 DYNA INTERN> 698.02834 936.31844 0.00000 372.20899 278.59129 DYNA EXTERN> -1870.88611 -3720.80091 0.00000 -2522.44748 0.00000 DYNA PRESS> 0.00000 -987.03326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 583200 1166.40000 -3799.37276 2029.61470 -5828.98746 297.46573 DYNA PROP> 21.49326 -3782.54269 2089.63885 16.83008 1480.54990 DYNA INTERN> 698.02834 936.31844 0.00000 372.20899 278.59129 DYNA EXTERN> -1870.88611 -3720.80091 0.00000 -2522.44748 0.00000 DYNA PRESS> 0.00000 -987.03326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583200 UPDECI: Nonbond update at step 583220 UPDECI: Nonbond update at step 583240 UPDECI: Nonbond update at step 583260 UPDECI: Nonbond update at step 583280 DYNA> 583300 1166.60000 -3800.38873 2070.07838 -5870.46710 303.39619 DYNA PROP> 21.43617 -3779.39590 2129.52046 20.99283 2016.24665 DYNA INTERN> 670.80858 921.64286 0.00000 366.91312 304.39036 DYNA EXTERN> -1879.76074 -3725.30413 0.00000 -2529.15715 0.00000 DYNA PRESS> 0.00000 -1344.16443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583300 UPDECI: Nonbond update at step 583320 UPDECI: Nonbond update at step 583340 UPDECI: Nonbond update at step 583360 UPDECI: Nonbond update at step 583380 DYNA> 583400 1166.80000 -3800.56992 2064.99019 -5865.56010 302.65045 DYNA PROP> 21.22668 -3778.92839 2123.42545 21.64153 1114.10504 DYNA INTERN> 672.76525 903.66679 0.00000 373.78927 311.80503 DYNA EXTERN> -1862.32617 -3732.46985 0.00000 -2532.79041 0.00000 DYNA PRESS> 0.00000 -742.73670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 583400 1166.80000 -3800.56992 2064.99019 -5865.56010 302.65045 DYNA PROP> 21.22668 -3792.72789 2123.42545 7.84203 1114.10504 DYNA INTERN> 672.76525 903.66679 0.00000 373.78927 311.80503 DYNA EXTERN> -1862.32617 -3732.46985 0.00000 -2532.79041 0.00000 DYNA PRESS> 0.00000 -742.73670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583400 UPDECI: Nonbond update at step 583420 UPDECI: Nonbond update at step 583440 UPDECI: Nonbond update at step 583460 UPDECI: Nonbond update at step 583480 DYNA> 583500 1167.00000 -3797.33919 2018.73889 -5816.07807 295.87174 DYNA PROP> 21.77056 -3779.46875 2080.62545 17.87043 1109.23887 DYNA INTERN> 680.65518 933.51987 0.00000 388.19113 284.15849 DYNA EXTERN> -1837.05147 -3731.98664 0.00000 -2533.56464 0.00000 DYNA PRESS> 0.00000 -739.49258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583500 UPDECI: Nonbond update at step 583520 UPDECI: Nonbond update at step 583540 UPDECI: Nonbond update at step 583560 UPDECI: Nonbond update at step 583580 DYNA> 583600 1167.20000 -3798.80397 2044.21621 -5843.02018 299.60576 DYNA PROP> 21.67197 -3779.48616 2105.55126 19.31780 2906.58814 DYNA INTERN> 687.36435 951.35184 0.00000 375.75820 309.35773 DYNA EXTERN> -1894.07427 -3728.97956 0.00000 -2543.79846 0.00000 DYNA PRESS> 0.00000 -1937.72543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 583600 1167.20000 -3798.80397 2044.21621 -5843.02018 299.60576 DYNA PROP> 21.67197 -3784.16219 2105.55126 14.64178 2906.58814 DYNA INTERN> 687.36435 951.35184 0.00000 375.75820 309.35773 DYNA EXTERN> -1894.07427 -3728.97956 0.00000 -2543.79846 0.00000 DYNA PRESS> 0.00000 -1937.72543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583600 UPDECI: Nonbond update at step 583620 UPDECI: Nonbond update at step 583640 UPDECI: Nonbond update at step 583660 UPDECI: Nonbond update at step 583680 DYNA> 583700 1167.40000 -3798.37478 2047.15185 -5845.52663 300.03602 DYNA PROP> 21.55413 -3779.17283 2107.96619 19.20195 2661.85244 DYNA INTERN> 682.15429 932.48083 0.00000 363.80965 310.63439 DYNA EXTERN> -1862.75462 -3740.08961 0.00000 -2531.76157 0.00000 DYNA PRESS> 0.00000 -1774.56829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583700 UPDECI: Nonbond update at step 583720 UPDECI: Nonbond update at step 583740 UPDECI: Nonbond update at step 583760 UPDECI: Nonbond update at step 583780 DYNA> 583800 1167.60000 -3799.69230 2037.67446 -5837.36676 298.64699 DYNA PROP> 21.23772 -3779.51303 2096.73693 20.17927 3324.07294 DYNA INTERN> 663.22474 938.96681 0.00000 356.74526 299.21956 DYNA EXTERN> -1854.72872 -3716.20270 0.00000 -2524.59172 0.00000 DYNA PRESS> 0.00000 -2216.04863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 583800 1167.60000 -3799.69230 2037.67446 -5837.36676 298.64699 DYNA PROP> 21.23772 -3789.10279 2096.73693 10.58951 3324.07294 DYNA INTERN> 663.22474 938.96681 0.00000 356.74526 299.21956 DYNA EXTERN> -1854.72872 -3716.20270 0.00000 -2524.59172 0.00000 DYNA PRESS> 0.00000 -2216.04863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583800 UPDECI: Nonbond update at step 583820 UPDECI: Nonbond update at step 583840 UPDECI: Nonbond update at step 583860 UPDECI: Nonbond update at step 583880 DYNA> 583900 1167.80000 -3797.67934 2042.71365 -5840.39299 299.38554 DYNA PROP> 21.46242 -3779.07900 2102.65228 18.60034 3021.33097 DYNA INTERN> 676.66370 966.86260 0.00000 367.05591 327.48174 DYNA EXTERN> -1880.10755 -3764.62320 0.00000 -2533.72619 0.00000 DYNA PRESS> 0.00000 -2014.22065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 583900 UPDECI: Nonbond update at step 583920 UPDECI: Nonbond update at step 583940 UPDECI: Nonbond update at step 583960 UPDECI: Nonbond update at step 583980 DYNA> 584000 1168.00000 -3799.18614 2074.94351 -5874.12964 304.10924 DYNA PROP> 20.94548 -3777.72335 2132.20657 21.46279 1953.67435 DYNA INTERN> 646.57961 951.57944 0.00000 365.87207 284.44635 DYNA EXTERN> -1858.43636 -3733.38343 0.00000 -2530.78732 0.00000 DYNA PRESS> 0.00000 -1302.44957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1168.00000 -3799.08390 2044.57294 -5843.65684 299.65805 AVER PROP> 21.50707 -3779.12222 2104.46110 19.96168 2098.01412 AVER INTERN> 678.37771 938.21822 0.00000 369.97126 305.57809 AVER EXTERN> -1868.52664 -3735.79324 0.00000 -2531.48225 0.00000 AVER PRESS> 0.00000 -1398.67608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1168.00000 1.08508 23.91525 24.51463 3.50508 FLUC PROP> 0.22237 0.40702 23.35983 1.08422 755.72708 FLUC INTERN> 17.75078 21.00710 0.00000 11.81949 12.65015 FLUC EXTERN> 16.85728 16.93713 0.00000 5.89851 0.00000 FLUC PRESS> 0.00000 503.81805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.48735757E-04 3.48735757E-04 E AT STEP 0 : -3779.2968 -3779.2968 CORR. COEFFICIENT : 0.24733526 0.24733526 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 584000 1168.00000 -3799.18614 2074.94351 -5874.12964 304.10924 DYNA PROP> 20.94548 -3782.50485 2132.20657 16.68128 1953.67435 DYNA INTERN> 646.57961 951.57944 0.00000 365.87207 284.44635 DYNA EXTERN> -1858.43636 -3733.38343 0.00000 -2530.78732 0.00000 DYNA PRESS> 0.00000 -1302.44957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584000 UPDECI: Nonbond update at step 584020 UPDECI: Nonbond update at step 584040 UPDECI: Nonbond update at step 584060 UPDECI: Nonbond update at step 584080 DYNA> 584100 1168.20000 -3797.91529 2041.38666 -5839.30194 299.19106 DYNA PROP> 21.24581 -3777.96822 2099.99586 19.94706 966.94661 DYNA INTERN> 648.19865 940.13104 0.00000 373.64996 317.53942 DYNA EXTERN> -1853.00343 -3743.04079 0.00000 -2522.77679 0.00000 DYNA PRESS> 0.00000 -644.63108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584100 UPDECI: Nonbond update at step 584120 UPDECI: Nonbond update at step 584140 UPDECI: Nonbond update at step 584160 UPDECI: Nonbond update at step 584180 DYNA> 584200 1168.40000 -3797.11202 2073.09784 -5870.20986 303.83873 DYNA PROP> 21.62392 -3778.52106 2133.54329 18.59096 2812.56801 DYNA INTERN> 698.06535 941.41198 0.00000 349.27062 308.57557 DYNA EXTERN> -1900.50179 -3726.14469 0.00000 -2540.88689 0.00000 DYNA PRESS> 0.00000 -1875.04534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 584200 1168.40000 -3797.11202 2073.09784 -5870.20986 303.83873 DYNA PROP> 21.62392 -3774.33255 2133.54329 22.77947 2812.56801 DYNA INTERN> 698.06535 941.41198 0.00000 349.27062 308.57557 DYNA EXTERN> -1900.50179 -3726.14469 0.00000 -2540.88689 0.00000 DYNA PRESS> 0.00000 -1875.04534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584200 UPDECI: Nonbond update at step 584220 UPDECI: Nonbond update at step 584240 UPDECI: Nonbond update at step 584260 UPDECI: Nonbond update at step 584280 DYNA> 584300 1168.60000 -3797.34506 2021.74785 -5819.09291 296.31274 DYNA PROP> 21.63560 -3777.82407 2082.07171 19.52099 1734.23822 DYNA INTERN> 681.10592 960.16097 0.00000 383.30116 320.35561 DYNA EXTERN> -1886.10772 -3744.71719 0.00000 -2533.19165 0.00000 DYNA PRESS> 0.00000 -1156.15881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584300 UPDECI: Nonbond update at step 584320 UPDECI: Nonbond update at step 584340 UPDECI: Nonbond update at step 584360 UPDECI: Nonbond update at step 584380 DYNA> 584400 1168.80000 -3797.98485 2038.19687 -5836.18172 298.72355 DYNA PROP> 21.49121 -3778.34005 2097.83795 19.64480 2449.71899 DYNA INTERN> 690.38933 925.32382 0.00000 384.29064 287.62891 DYNA EXTERN> -1832.52594 -3749.17531 0.00000 -2542.11316 0.00000 DYNA PRESS> 0.00000 -1633.14600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 584400 1168.80000 -3797.98485 2038.19687 -5836.18172 298.72355 DYNA PROP> 21.49121 -3780.83771 2097.83795 17.14714 2449.71899 DYNA INTERN> 690.38933 925.32382 0.00000 384.29064 287.62891 DYNA EXTERN> -1832.52594 -3749.17531 0.00000 -2542.11316 0.00000 DYNA PRESS> 0.00000 -1633.14600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584400 UPDECI: Nonbond update at step 584420 UPDECI: Nonbond update at step 584440 UPDECI: Nonbond update at step 584460 UPDECI: Nonbond update at step 584480 DYNA> 584500 1169.00000 -3797.54847 2025.75064 -5823.29911 296.89940 DYNA PROP> 21.41726 -3778.17109 2085.77537 19.37738 2257.98568 DYNA INTERN> 666.85415 915.98646 0.00000 412.04978 295.99986 DYNA EXTERN> -1860.97600 -3712.71986 0.00000 -2540.49349 0.00000 DYNA PRESS> 0.00000 -1505.32379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584500 UPDECI: Nonbond update at step 584520 UPDECI: Nonbond update at step 584540 UPDECI: Nonbond update at step 584560 UPDECI: Nonbond update at step 584580 DYNA> 584600 1169.20000 -3798.90420 2066.51915 -5865.42335 302.87454 DYNA PROP> 21.34604 -3778.59303 2125.52084 20.31117 1979.81871 DYNA INTERN> 677.96422 927.84958 0.00000 377.74425 311.91023 DYNA EXTERN> -1856.05765 -3781.46031 0.00000 -2523.37367 0.00000 DYNA PRESS> 0.00000 -1319.87914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 584600 1169.20000 -3798.90420 2066.51915 -5865.42335 302.87454 DYNA PROP> 21.34604 -3781.04486 2125.52084 17.85934 1979.81871 DYNA INTERN> 677.96422 927.84958 0.00000 377.74425 311.91023 DYNA EXTERN> -1856.05765 -3781.46031 0.00000 -2523.37367 0.00000 DYNA PRESS> 0.00000 -1319.87914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584600 UPDECI: Nonbond update at step 584620 UPDECI: Nonbond update at step 584640 UPDECI: Nonbond update at step 584660 UPDECI: Nonbond update at step 584680 DYNA> 584700 1169.40000 -3798.78208 2030.74690 -5829.52898 297.63167 DYNA PROP> 21.39618 -3778.34510 2089.63632 20.43699 1795.75108 DYNA INTERN> 679.80954 924.00589 0.00000 366.33016 308.51825 DYNA EXTERN> -1840.22214 -3730.91471 0.00000 -2537.05597 0.00000 DYNA PRESS> 0.00000 -1197.16739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584700 UPDECI: Nonbond update at step 584720 UPDECI: Nonbond update at step 584740 UPDECI: Nonbond update at step 584760 UPDECI: Nonbond update at step 584780 DYNA> 584800 1169.60000 -3798.86837 2062.73079 -5861.59916 302.31931 DYNA PROP> 21.56454 -3778.80918 2122.42809 20.05919 3548.58026 DYNA INTERN> 680.62333 913.39884 0.00000 361.95001 305.70081 DYNA EXTERN> -1838.04536 -3750.06344 0.00000 -2535.16335 0.00000 DYNA PRESS> 0.00000 -2365.72017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 584800 1169.60000 -3798.86837 2062.73079 -5861.59916 302.31931 DYNA PROP> 21.56454 -3777.83656 2122.42809 21.03181 3548.58026 DYNA INTERN> 680.62333 913.39884 0.00000 361.95001 305.70081 DYNA EXTERN> -1838.04536 -3750.06344 0.00000 -2535.16335 0.00000 DYNA PRESS> 0.00000 -2365.72017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584800 UPDECI: Nonbond update at step 584820 UPDECI: Nonbond update at step 584840 UPDECI: Nonbond update at step 584860 UPDECI: Nonbond update at step 584880 DYNA> 584900 1169.80000 -3796.89809 2023.77784 -5820.67593 296.61026 DYNA PROP> 21.60822 -3779.08629 2085.03439 17.81179 228.67831 DYNA INTERN> 664.94927 952.55115 0.00000 374.62773 325.86667 DYNA EXTERN> -1842.11665 -3759.47664 0.00000 -2537.07746 0.00000 DYNA PRESS> 0.00000 -152.45221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 584900 UPDECI: Nonbond update at step 584920 UPDECI: Nonbond update at step 584940 UPDECI: Nonbond update at step 584960 UPDECI: Nonbond update at step 584980 DYNA> 585000 1170.00000 -3799.02297 2056.13026 -5855.15323 301.35192 DYNA PROP> 21.44140 -3779.34152 2116.06334 19.68145 3192.74928 DYNA INTERN> 678.47499 947.65627 0.00000 367.60718 321.25719 DYNA EXTERN> -1859.58992 -3762.98477 0.00000 -2547.57417 0.00000 DYNA PRESS> 0.00000 -2128.49952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1170.00000 -3798.18791 2038.33895 -5836.52686 298.74438 AVER PROP> 21.40048 -3778.38553 2097.74591 19.80238 2065.56883 AVER INTERN> 674.72413 941.29496 0.00000 375.95182 308.67323 AVER EXTERN> -1857.32045 -3744.45410 0.00000 -2535.39645 0.00000 AVER PRESS> 0.00000 -1377.04589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1170.00000 1.25676 25.99441 26.78876 3.80981 FLUC PROP> 0.23877 0.38713 25.26106 1.30032 772.24399 FLUC INTERN> 19.53150 21.43766 0.00000 15.02682 12.03033 FLUC EXTERN> 20.66399 18.31519 0.00000 6.81681 0.00000 FLUC PRESS> 0.00000 514.82933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.04550223E-03 -1.04550223E-03 E AT STEP 0 : -3777.8623 -3777.8623 CORR. COEFFICIENT : -0.77961473 -0.77961473 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 585000 1170.00000 -3799.02297 2056.13026 -5855.15323 301.35192 DYNA PROP> 21.44140 -3778.42582 2116.06334 20.59715 3192.74928 DYNA INTERN> 678.47499 947.65627 0.00000 367.60718 321.25719 DYNA EXTERN> -1859.58992 -3762.98477 0.00000 -2547.57417 0.00000 DYNA PRESS> 0.00000 -2128.49952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585000 UPDECI: Nonbond update at step 585020 UPDECI: Nonbond update at step 585040 UPDECI: Nonbond update at step 585060 UPDECI: Nonbond update at step 585080 DYNA> 585100 1170.20000 -3797.84040 2022.14414 -5819.98454 296.37082 DYNA PROP> 21.55179 -3778.96284 2082.38994 18.87756 2153.23788 DYNA INTERN> 686.92898 960.12664 0.00000 359.78505 298.19001 DYNA EXTERN> -1856.49026 -3726.68233 0.00000 -2541.84263 0.00000 DYNA PRESS> 0.00000 -1435.49192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585100 UPDECI: Nonbond update at step 585120 UPDECI: Nonbond update at step 585140 UPDECI: Nonbond update at step 585160 UPDECI: Nonbond update at step 585180 DYNA> 585200 1170.40000 -3800.24360 2076.83204 -5877.07563 304.38603 DYNA PROP> 21.18364 -3778.04643 2134.05903 22.19717 701.89853 DYNA INTERN> 654.41249 909.24007 0.00000 365.38161 304.41843 DYNA EXTERN> -1840.76647 -3729.33910 0.00000 -2540.42266 0.00000 DYNA PRESS> 0.00000 -467.93235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 585200 1170.40000 -3800.24360 2076.83204 -5877.07563 304.38603 DYNA PROP> 21.18364 -3787.97622 2134.05903 12.26737 701.89853 DYNA INTERN> 654.41249 909.24007 0.00000 365.38161 304.41843 DYNA EXTERN> -1840.76647 -3729.33910 0.00000 -2540.42266 0.00000 DYNA PRESS> 0.00000 -467.93235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585200 UPDECI: Nonbond update at step 585220 UPDECI: Nonbond update at step 585240 UPDECI: Nonbond update at step 585260 UPDECI: Nonbond update at step 585280 DYNA> 585300 1170.60000 -3798.83747 2048.09648 -5846.93394 300.17447 DYNA PROP> 21.03067 -3777.83978 2106.11035 20.99769 2452.84590 DYNA INTERN> 630.33887 948.31356 0.00000 374.52730 327.97894 DYNA EXTERN> -1868.79211 -3718.60316 0.00000 -2540.69734 0.00000 DYNA PRESS> 0.00000 -1635.23060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585300 UPDECI: Nonbond update at step 585320 UPDECI: Nonbond update at step 585340 UPDECI: Nonbond update at step 585360 UPDECI: Nonbond update at step 585380 DYNA> 585400 1170.80000 -3795.13813 2018.31646 -5813.45458 295.80983 DYNA PROP> 21.85414 -3777.50283 2079.55407 17.63530 1602.16677 DYNA INTERN> 700.17968 951.46589 0.00000 361.01417 320.09921 DYNA EXTERN> -1875.90359 -3737.22892 0.00000 -2533.08101 0.00000 DYNA PRESS> 0.00000 -1068.11118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 585400 1170.80000 -3795.13813 2018.31646 -5813.45458 295.80983 DYNA PROP> 21.85414 -3764.77360 2079.55407 30.36452 1602.16677 DYNA INTERN> 700.17968 951.46589 0.00000 361.01417 320.09921 DYNA EXTERN> -1875.90359 -3737.22892 0.00000 -2533.08101 0.00000 DYNA PRESS> 0.00000 -1068.11118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585400 UPDECI: Nonbond update at step 585420 UPDECI: Nonbond update at step 585440 UPDECI: Nonbond update at step 585460 UPDECI: Nonbond update at step 585480 DYNA> 585500 1171.00000 -3797.12512 2059.76881 -5856.89393 301.88519 DYNA PROP> 21.33392 -3776.37067 2118.96064 20.75445 2813.71879 DYNA INTERN> 658.90643 939.73117 0.00000 369.40685 312.90959 DYNA EXTERN> -1854.24737 -3753.86922 0.00000 -2529.73137 0.00000 DYNA PRESS> 0.00000 -1875.81252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585500 UPDECI: Nonbond update at step 585520 UPDECI: Nonbond update at step 585540 UPDECI: Nonbond update at step 585560 UPDECI: Nonbond update at step 585580 DYNA> 585600 1171.20000 -3795.84009 2075.98465 -5871.82474 304.26183 DYNA PROP> 21.36493 -3775.86457 2135.52850 19.97553 439.72366 DYNA INTERN> 655.45309 934.52978 0.00000 361.17410 293.78080 DYNA EXTERN> -1861.76848 -3739.06661 0.00000 -2515.92742 0.00000 DYNA PRESS> 0.00000 -293.14911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 585600 1171.20000 -3795.84009 2075.98465 -5871.82474 304.26183 DYNA PROP> 21.36493 -3779.21231 2135.52850 16.62779 439.72366 DYNA INTERN> 655.45309 934.52978 0.00000 361.17410 293.78080 DYNA EXTERN> -1861.76848 -3739.06661 0.00000 -2515.92742 0.00000 DYNA PRESS> 0.00000 -293.14911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585600 UPDECI: Nonbond update at step 585620 UPDECI: Nonbond update at step 585640 UPDECI: Nonbond update at step 585660 UPDECI: Nonbond update at step 585680 DYNA> 585700 1171.40000 -3793.78625 1979.24504 -5773.03128 290.08342 DYNA PROP> 21.82413 -3776.06616 2041.38915 17.72008 1771.66248 DYNA INTERN> 719.64623 952.05273 0.00000 355.27067 299.94137 DYNA EXTERN> -1871.41114 -3690.85140 0.00000 -2537.67975 0.00000 DYNA PRESS> 0.00000 -1181.10832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585700 UPDECI: Nonbond update at step 585720 UPDECI: Nonbond update at step 585740 UPDECI: Nonbond update at step 585760 UPDECI: Nonbond update at step 585780 DYNA> 585800 1171.60000 -3796.60822 2034.98550 -5831.59371 298.25289 DYNA PROP> 21.56857 -3775.58788 2094.23690 21.02034 1716.98756 DYNA INTERN> 674.10890 956.45956 0.00000 380.11895 302.68517 DYNA EXTERN> -1874.23983 -3749.40499 0.00000 -2521.32147 0.00000 DYNA PRESS> 0.00000 -1144.65837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 585800 1171.60000 -3796.60822 2034.98550 -5831.59371 298.25289 DYNA PROP> 21.56857 -3776.44768 2094.23690 20.16054 1716.98756 DYNA INTERN> 674.10890 956.45956 0.00000 380.11895 302.68517 DYNA EXTERN> -1874.23983 -3749.40499 0.00000 -2521.32147 0.00000 DYNA PRESS> 0.00000 -1144.65837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585800 UPDECI: Nonbond update at step 585820 UPDECI: Nonbond update at step 585840 UPDECI: Nonbond update at step 585860 UPDECI: Nonbond update at step 585880 DYNA> 585900 1171.80000 -3795.14750 2015.65021 -5810.79771 295.41905 DYNA PROP> 21.60068 -3776.10362 2076.13867 19.04388 2232.52889 DYNA INTERN> 685.36281 914.47259 0.00000 379.74248 309.09724 DYNA EXTERN> -1863.91247 -3718.61197 0.00000 -2516.94840 0.00000 DYNA PRESS> 0.00000 -1488.35259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 585900 UPDECI: Nonbond update at step 585920 UPDECI: Nonbond update at step 585940 UPDECI: Nonbond update at step 585960 UPDECI: Nonbond update at step 585980 DYNA> 586000 1172.00000 -3796.90075 2080.22400 -5877.12475 304.88316 DYNA PROP> 21.27285 -3775.54147 2138.93771 21.35928 1450.02759 DYNA INTERN> 662.15015 920.84107 0.00000 362.75579 317.51440 DYNA EXTERN> -1854.99060 -3753.16714 0.00000 -2532.22842 0.00000 DYNA PRESS> 0.00000 -966.68506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1172.00000 -3796.79404 2037.26699 -5834.06103 298.58727 AVER PROP> 21.51042 -3776.88787 2096.98481 19.90617 2033.92759 AVER INTERN> 677.46646 936.34634 0.00000 371.93891 306.97743 AVER EXTERN> -1858.27517 -3736.47812 0.00000 -2532.03689 0.00000 AVER PRESS> 0.00000 -1355.95173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1172.00000 1.57790 24.36595 24.76290 3.57114 FLUC PROP> 0.20647 1.28866 23.77548 1.09028 830.82737 FLUC INTERN> 18.44880 20.43979 0.00000 10.90996 12.94351 FLUC EXTERN> 20.07652 19.02671 0.00000 9.15304 0.00000 FLUC PRESS> 0.00000 553.88491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.04507434E-03 4.04507434E-03 E AT STEP 0 : -3778.9124 -3778.9124 CORR. COEFFICIENT : 0.90614437 0.90614437 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 586000 1172.00000 -3796.90075 2080.22400 -5877.12475 304.88316 DYNA PROP> 21.27285 -3775.11784 2138.93771 21.78290 1450.02759 DYNA INTERN> 662.15015 920.84107 0.00000 362.75579 317.51440 DYNA EXTERN> -1854.99060 -3753.16714 0.00000 -2532.22842 0.00000 DYNA PRESS> 0.00000 -966.68506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586000 UPDECI: Nonbond update at step 586020 UPDECI: Nonbond update at step 586040 UPDECI: Nonbond update at step 586060 UPDECI: Nonbond update at step 586080 DYNA> 586100 1172.20000 -3795.73289 2061.18386 -5856.91675 302.09259 DYNA PROP> 21.87381 -3776.89622 2122.46961 18.83667 2488.06710 DYNA INTERN> 688.42479 915.55675 0.00000 372.09256 304.72341 DYNA EXTERN> -1841.41001 -3738.19923 0.00000 -2558.10502 0.00000 DYNA PRESS> 0.00000 -1658.71140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586100 UPDECI: Nonbond update at step 586120 UPDECI: Nonbond update at step 586140 UPDECI: Nonbond update at step 586160 UPDECI: Nonbond update at step 586180 DYNA> 586200 1172.40000 -3795.62195 2006.69652 -5802.31847 294.10678 DYNA PROP> 21.69933 -3776.67249 2067.26599 18.94946 2931.75685 DYNA INTERN> 718.47162 909.52515 0.00000 380.53814 310.97340 DYNA EXTERN> -1838.33937 -3720.50850 0.00000 -2562.97891 0.00000 DYNA PRESS> 0.00000 -1954.50457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 586200 1172.40000 -3795.62195 2006.69652 -5802.31847 294.10678 DYNA PROP> 21.69933 -3776.90006 2067.26599 18.72189 2931.75685 DYNA INTERN> 718.47162 909.52515 0.00000 380.53814 310.97340 DYNA EXTERN> -1838.33937 -3720.50850 0.00000 -2562.97891 0.00000 DYNA PRESS> 0.00000 -1954.50457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586200 UPDECI: Nonbond update at step 586220 UPDECI: Nonbond update at step 586240 UPDECI: Nonbond update at step 586260 UPDECI: Nonbond update at step 586280 DYNA> 586300 1172.60000 -3797.64717 2066.87868 -5864.52584 302.92724 DYNA PROP> 21.49695 -3776.90721 2126.42061 20.73996 2459.34292 DYNA INTERN> 672.55522 936.96482 0.00000 342.37072 309.96260 DYNA EXTERN> -1832.95612 -3738.52279 0.00000 -2554.90030 0.00000 DYNA PRESS> 0.00000 -1639.56194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586300 UPDECI: Nonbond update at step 586320 UPDECI: Nonbond update at step 586340 UPDECI: Nonbond update at step 586360 UPDECI: Nonbond update at step 586380 DYNA> 586400 1172.80000 -3795.23899 2015.26899 -5810.50798 295.36318 DYNA PROP> 21.79693 -3777.20014 2077.08187 18.03885 2123.04528 DYNA INTERN> 705.51567 930.03019 0.00000 368.14130 296.95044 DYNA EXTERN> -1841.17756 -3716.33251 0.00000 -2553.63552 0.00000 DYNA PRESS> 0.00000 -1415.36352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 586400 1172.80000 -3795.23899 2015.26899 -5810.50798 295.36318 DYNA PROP> 21.79693 -3768.57580 2077.08187 26.66319 2123.04528 DYNA INTERN> 705.51567 930.03019 0.00000 368.14130 296.95044 DYNA EXTERN> -1841.17756 -3716.33251 0.00000 -2553.63552 0.00000 DYNA PRESS> 0.00000 -1415.36352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586400 UPDECI: Nonbond update at step 586420 UPDECI: Nonbond update at step 586440 UPDECI: Nonbond update at step 586460 UPDECI: Nonbond update at step 586480 DYNA> 586500 1173.00000 -3796.53886 2045.59459 -5842.13345 299.80778 DYNA PROP> 21.65170 -3777.23291 2106.03128 19.30595 2244.13128 DYNA INTERN> 678.94689 941.00812 0.00000 356.37298 297.29954 DYNA EXTERN> -1800.62490 -3764.87243 0.00000 -2550.26364 0.00000 DYNA PRESS> 0.00000 -1496.08752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586500 UPDECI: Nonbond update at step 586520 UPDECI: Nonbond update at step 586540 UPDECI: Nonbond update at step 586560 UPDECI: Nonbond update at step 586580 DYNA> 586600 1173.20000 -3798.05706 2046.64958 -5844.70664 299.96241 DYNA PROP> 21.42219 -3777.66773 2105.63503 20.38933 1491.88425 DYNA INTERN> 668.30939 915.18809 0.00000 393.59803 308.27051 DYNA EXTERN> -1828.18023 -3742.39206 0.00000 -2559.50037 0.00000 DYNA PRESS> 0.00000 -994.58950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 586600 1173.20000 -3798.05706 2046.64958 -5844.70664 299.96241 DYNA PROP> 21.42219 -3779.65003 2105.63503 18.40704 1491.88425 DYNA INTERN> 668.30939 915.18809 0.00000 393.59803 308.27051 DYNA EXTERN> -1828.18023 -3742.39206 0.00000 -2559.50037 0.00000 DYNA PRESS> 0.00000 -994.58950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586600 UPDECI: Nonbond update at step 586620 UPDECI: Nonbond update at step 586640 UPDECI: Nonbond update at step 586660 UPDECI: Nonbond update at step 586680 DYNA> 586700 1173.40000 -3797.41232 2030.43712 -5827.84944 297.58626 DYNA PROP> 21.21684 -3776.94284 2088.74761 20.46949 2972.13910 DYNA INTERN> 660.44403 972.10684 0.00000 364.68614 307.83792 DYNA EXTERN> -1858.85891 -3714.97923 0.00000 -2559.08624 0.00000 DYNA PRESS> 0.00000 -1981.42607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586700 UPDECI: Nonbond update at step 586720 UPDECI: Nonbond update at step 586740 UPDECI: Nonbond update at step 586760 UPDECI: Nonbond update at step 586780 DYNA> 586800 1173.60000 -3793.45464 1948.77978 -5742.23442 285.61835 DYNA PROP> 21.61097 -3776.05365 2009.96113 17.40099 2553.04187 DYNA INTERN> 704.74436 959.56402 0.00000 352.24259 330.26386 DYNA EXTERN> -1846.86512 -3695.96254 0.00000 -2546.22158 0.00000 DYNA PRESS> 0.00000 -1702.02791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 586800 1173.60000 -3793.45464 1948.77978 -5742.23442 285.61835 DYNA PROP> 21.61097 -3779.53397 2009.96113 13.92067 2553.04187 DYNA INTERN> 704.74436 959.56402 0.00000 352.24259 330.26386 DYNA EXTERN> -1846.86512 -3695.96254 0.00000 -2546.22158 0.00000 DYNA PRESS> 0.00000 -1702.02791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586800 UPDECI: Nonbond update at step 586820 UPDECI: Nonbond update at step 586840 UPDECI: Nonbond update at step 586860 UPDECI: Nonbond update at step 586880 DYNA> 586900 1173.80000 -3796.76558 2043.70157 -5840.46715 299.53034 DYNA PROP> 21.02809 -3775.51348 2101.48633 21.25210 2813.97644 DYNA INTERN> 668.10131 945.38407 0.00000 380.32541 291.46641 DYNA EXTERN> -1864.34822 -3711.35170 0.00000 -2550.04442 0.00000 DYNA PRESS> 0.00000 -1875.98429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 586900 UPDECI: Nonbond update at step 586920 UPDECI: Nonbond update at step 586940 UPDECI: Nonbond update at step 586960 UPDECI: Nonbond update at step 586980 DYNA> 587000 1174.00000 -3794.98618 2016.26432 -5811.25051 295.50906 DYNA PROP> 21.37222 -3775.07072 2075.47832 19.91546 2319.11150 DYNA INTERN> 674.19138 933.63038 0.00000 375.00317 302.06890 DYNA EXTERN> -1852.35737 -3704.80225 0.00000 -2538.98472 0.00000 DYNA PRESS> 0.00000 -1546.07433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1174.00000 -3796.43338 2034.51793 -5830.95131 298.18436 AVER PROP> 21.52204 -3776.55836 2094.14660 19.87502 2217.61438 AVER INTERN> 680.37504 933.60972 0.00000 371.08699 302.33229 AVER EXTERN> -1838.03996 -3728.97590 0.00000 -2551.33949 0.00000 AVER PRESS> 0.00000 -1478.40958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1174.00000 1.29603 23.82169 24.49836 3.49137 FLUC PROP> 0.22351 0.74304 23.18748 1.13464 680.41321 FLUC INTERN> 18.35245 21.52660 0.00000 13.35917 12.23766 FLUC EXTERN> 18.03688 17.87659 0.00000 7.50810 0.00000 FLUC PRESS> 0.00000 453.60881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.75427547E-04 9.75427547E-04 E AT STEP 0 : -3777.0466 -3777.0466 CORR. COEFFICIENT : 0.37896025 0.37896025 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 587000 1174.00000 -3794.98618 2016.26432 -5811.25051 295.50906 DYNA PROP> 21.37222 -3774.24115 2075.47832 20.74504 2319.11150 DYNA INTERN> 674.19138 933.63038 0.00000 375.00317 302.06890 DYNA EXTERN> -1852.35737 -3704.80225 0.00000 -2538.98472 0.00000 DYNA PRESS> 0.00000 -1546.07433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587000 UPDECI: Nonbond update at step 587020 UPDECI: Nonbond update at step 587040 UPDECI: Nonbond update at step 587060 UPDECI: Nonbond update at step 587080 DYNA> 587100 1174.20000 -3794.07865 2052.83433 -5846.91298 300.86886 DYNA PROP> 21.67487 -3775.00578 2112.77847 19.07287 3023.44579 DYNA INTERN> 700.47836 899.95815 0.00000 380.32655 313.48866 DYNA EXTERN> -1848.43907 -3765.19643 0.00000 -2527.52919 0.00000 DYNA PRESS> 0.00000 -2015.63053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587100 UPDECI: Nonbond update at step 587120 UPDECI: Nonbond update at step 587140 UPDECI: Nonbond update at step 587160 UPDECI: Nonbond update at step 587180 DYNA> 587200 1174.40000 -3795.21756 2014.69435 -5809.91190 295.27896 DYNA PROP> 21.43608 -3775.65889 2073.57313 19.55867 1890.46458 DYNA INTERN> 673.56461 955.59610 0.00000 383.09888 318.06761 DYNA EXTERN> -1844.20172 -3755.35482 0.00000 -2540.68256 0.00000 DYNA PRESS> 0.00000 -1260.30972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 587200 1174.40000 -3795.21756 2014.69435 -5809.91190 295.27896 DYNA PROP> 21.43608 -3779.04261 2073.57313 16.17495 1890.46458 DYNA INTERN> 673.56461 955.59610 0.00000 383.09888 318.06761 DYNA EXTERN> -1844.20172 -3755.35482 0.00000 -2540.68256 0.00000 DYNA PRESS> 0.00000 -1260.30972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587200 UPDECI: Nonbond update at step 587220 UPDECI: Nonbond update at step 587240 UPDECI: Nonbond update at step 587260 UPDECI: Nonbond update at step 587280 DYNA> 587300 1174.60000 -3794.74853 2041.49278 -5836.24131 299.20661 DYNA PROP> 21.55194 -3775.67051 2101.11547 19.07803 2441.08276 DYNA INTERN> 671.20664 941.05405 0.00000 394.18832 277.16652 DYNA EXTERN> -1828.96767 -3758.54276 0.00000 -2532.34641 0.00000 DYNA PRESS> 0.00000 -1627.38851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587300 UPDECI: Nonbond update at step 587320 UPDECI: Nonbond update at step 587340 UPDECI: Nonbond update at step 587360 UPDECI: Nonbond update at step 587380 DYNA> 587400 1174.80000 -3794.39510 2030.61090 -5825.00601 297.61173 DYNA PROP> 21.52552 -3775.37495 2090.09709 19.02016 1673.07708 DYNA INTERN> 688.18908 924.99436 0.00000 390.92374 299.54939 DYNA EXTERN> -1844.78677 -3744.23706 0.00000 -2539.63874 0.00000 DYNA PRESS> 0.00000 -1115.38472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 587400 1174.80000 -3794.39510 2030.61090 -5825.00601 297.61173 DYNA PROP> 21.52552 -3778.82530 2090.09709 15.56980 1673.07708 DYNA INTERN> 688.18908 924.99436 0.00000 390.92374 299.54939 DYNA EXTERN> -1844.78677 -3744.23706 0.00000 -2539.63874 0.00000 DYNA PRESS> 0.00000 -1115.38472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587400 UPDECI: Nonbond update at step 587420 UPDECI: Nonbond update at step 587440 UPDECI: Nonbond update at step 587460 UPDECI: Nonbond update at step 587480 DYNA> 587500 1175.00000 -3794.39568 2024.34685 -5818.74253 296.69366 DYNA PROP> 21.43867 -3775.14565 2083.21672 19.25003 3129.96600 DYNA INTERN> 703.08794 891.97720 0.00000 394.41245 281.51683 DYNA EXTERN> -1834.68866 -3718.59579 0.00000 -2536.45250 0.00000 DYNA PRESS> 0.00000 -2086.64400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587500 UPDECI: Nonbond update at step 587520 UPDECI: Nonbond update at step 587540 UPDECI: Nonbond update at step 587560 UPDECI: Nonbond update at step 587580 DYNA> 587600 1175.20000 -3795.46570 2075.47419 -5870.93989 304.18702 DYNA PROP> 21.01361 -3774.67563 2132.93322 20.79007 2533.99352 DYNA INTERN> 654.20681 948.11018 0.00000 372.33084 290.20314 DYNA EXTERN> -1876.91762 -3732.41388 0.00000 -2526.45937 0.00000 DYNA PRESS> 0.00000 -1689.32901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 587600 1175.20000 -3795.46570 2075.47419 -5870.93989 304.18702 DYNA PROP> 21.01361 -3770.83452 2132.93322 24.63118 2533.99352 DYNA INTERN> 654.20681 948.11018 0.00000 372.33084 290.20314 DYNA EXTERN> -1876.91762 -3732.41388 0.00000 -2526.45937 0.00000 DYNA PRESS> 0.00000 -1689.32901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587600 UPDECI: Nonbond update at step 587620 UPDECI: Nonbond update at step 587640 UPDECI: Nonbond update at step 587660 UPDECI: Nonbond update at step 587680 DYNA> 587700 1175.40000 -3795.01498 2030.82557 -5825.84055 297.64320 DYNA PROP> 21.53656 -3775.85050 2090.18198 19.16448 1926.09064 DYNA INTERN> 661.39876 947.04859 0.00000 379.56513 323.18992 DYNA EXTERN> -1858.77446 -3740.87582 0.00000 -2537.39268 0.00000 DYNA PRESS> 0.00000 -1284.06042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587700 UPDECI: Nonbond update at step 587720 UPDECI: Nonbond update at step 587740 UPDECI: Nonbond update at step 587760 UPDECI: Nonbond update at step 587780 DYNA> 587800 1175.60000 -3794.09181 1978.26804 -5772.35985 289.94023 DYNA PROP> 21.60810 -3775.36102 2038.59448 18.73079 2504.13275 DYNA INTERN> 687.07261 973.44367 0.00000 387.42316 283.48802 DYNA EXTERN> -1812.84507 -3747.49983 0.00000 -2543.44241 0.00000 DYNA PRESS> 0.00000 -1669.42184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 587800 1175.60000 -3794.09181 1978.26804 -5772.35985 289.94023 DYNA PROP> 21.60810 -3771.19268 2038.59448 22.89913 2504.13275 DYNA INTERN> 687.07261 973.44367 0.00000 387.42316 283.48802 DYNA EXTERN> -1812.84507 -3747.49983 0.00000 -2543.44241 0.00000 DYNA PRESS> 0.00000 -1669.42184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587800 UPDECI: Nonbond update at step 587820 UPDECI: Nonbond update at step 587840 UPDECI: Nonbond update at step 587860 UPDECI: Nonbond update at step 587880 DYNA> 587900 1175.80000 -3796.14829 2083.55518 -5879.70347 305.37139 DYNA PROP> 21.12778 -3774.66156 2140.95655 21.48673 2318.73065 DYNA INTERN> 683.89147 896.99884 0.00000 384.19297 270.09053 DYNA EXTERN> -1828.82561 -3744.18599 0.00000 -2541.86568 0.00000 DYNA PRESS> 0.00000 -1545.82043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 587900 UPDECI: Nonbond update at step 587920 UPDECI: Nonbond update at step 587940 UPDECI: Nonbond update at step 587960 UPDECI: Nonbond update at step 587980 DYNA> 588000 1176.00000 -3793.54484 2024.37784 -5817.92268 296.69820 DYNA PROP> 21.56675 -3773.92956 2083.74577 19.61527 1999.42574 DYNA INTERN> 651.91352 956.10960 0.00000 400.43892 283.49078 DYNA EXTERN> -1859.38112 -3694.18718 0.00000 -2556.30719 0.00000 DYNA PRESS> 0.00000 -1332.95050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1176.00000 -3794.81492 2036.16745 -5830.98238 298.42612 AVER PROP> 21.41060 -3775.15139 2095.15993 19.66354 2042.53675 AVER INTERN> 672.30120 936.47540 0.00000 384.09527 300.33464 AVER EXTERN> -1847.15734 -3740.27715 0.00000 -2536.75440 0.00000 AVER PRESS> 0.00000 -1361.69117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1176.00000 1.19273 24.28685 25.03891 3.55955 FLUC PROP> 0.22287 0.46070 23.62471 1.20689 701.34416 FLUC INTERN> 16.86928 20.63627 0.00000 10.75524 12.48274 FLUC EXTERN> 16.20795 21.35000 0.00000 7.60894 0.00000 FLUC PRESS> 0.00000 467.56277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.35399700E-04 5.35399700E-04 E AT STEP 0 : -3775.4194 -3775.4194 CORR. COEFFICIENT : 0.33548479 0.33548479 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 588000 1176.00000 -3793.54484 2024.37784 -5817.92268 296.69820 DYNA PROP> 21.56675 -3773.01696 2083.74577 20.52788 1999.42574 DYNA INTERN> 651.91352 956.10960 0.00000 400.43892 283.49078 DYNA EXTERN> -1859.38112 -3694.18718 0.00000 -2556.30719 0.00000 DYNA PRESS> 0.00000 -1332.95050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588000 UPDECI: Nonbond update at step 588020 UPDECI: Nonbond update at step 588040 UPDECI: Nonbond update at step 588060 UPDECI: Nonbond update at step 588080 DYNA> 588100 1176.20000 -3794.69399 2041.39484 -5836.08883 299.19226 DYNA PROP> 21.15783 -3773.66430 2099.77410 21.02969 1802.80084 DYNA INTERN> 652.37211 919.77638 0.00000 399.99213 287.97187 DYNA EXTERN> -1859.98410 -3690.73857 0.00000 -2545.47865 0.00000 DYNA PRESS> 0.00000 -1201.86722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588100 UPDECI: Nonbond update at step 588120 UPDECI: Nonbond update at step 588140 UPDECI: Nonbond update at step 588160 UPDECI: Nonbond update at step 588180 DYNA> 588200 1176.40000 -3793.63073 2021.54711 -5815.17785 296.28332 DYNA PROP> 21.31080 -3773.16619 2080.26908 20.46454 1425.07711 DYNA INTERN> 663.59878 936.23742 0.00000 381.72209 272.82144 DYNA EXTERN> -1831.79153 -3700.80182 0.00000 -2536.96422 0.00000 DYNA PRESS> 0.00000 -950.05141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 588200 1176.40000 -3793.63073 2021.54711 -5815.17785 296.28332 DYNA PROP> 21.31080 -3779.27102 2080.26908 14.35971 1425.07711 DYNA INTERN> 663.59878 936.23742 0.00000 381.72209 272.82144 DYNA EXTERN> -1831.79153 -3700.80182 0.00000 -2536.96422 0.00000 DYNA PRESS> 0.00000 -950.05141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588200 UPDECI: Nonbond update at step 588220 UPDECI: Nonbond update at step 588240 UPDECI: Nonbond update at step 588260 UPDECI: Nonbond update at step 588280 DYNA> 588300 1176.60000 -3793.60267 2057.96073 -5851.56340 301.62020 DYNA PROP> 21.32209 -3773.51679 2117.20161 20.08588 2261.04175 DYNA INTERN> 667.64904 906.08066 0.00000 379.04959 294.03230 DYNA EXTERN> -1864.05458 -3694.75452 0.00000 -2539.56588 0.00000 DYNA PRESS> 0.00000 -1507.36117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588300 UPDECI: Nonbond update at step 588320 UPDECI: Nonbond update at step 588340 UPDECI: Nonbond update at step 588360 UPDECI: Nonbond update at step 588380 DYNA> 588400 1176.80000 -3791.42466 2016.05719 -5807.48185 295.47870 DYNA PROP> 21.63372 -3773.61855 2076.72687 17.80611 2772.27017 DYNA INTERN> 700.62604 905.70076 0.00000 385.88740 326.81338 DYNA EXTERN> -1861.15745 -3741.05803 0.00000 -2524.29395 0.00000 DYNA PRESS> 0.00000 -1848.18012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 588400 1176.80000 -3791.42466 2016.05719 -5807.48185 295.47870 DYNA PROP> 21.63372 -3770.61125 2076.72687 20.81340 2772.27017 DYNA INTERN> 700.62604 905.70076 0.00000 385.88740 326.81338 DYNA EXTERN> -1861.15745 -3741.05803 0.00000 -2524.29395 0.00000 DYNA PRESS> 0.00000 -1848.18012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588400 UPDECI: Nonbond update at step 588420 UPDECI: Nonbond update at step 588440 UPDECI: Nonbond update at step 588460 UPDECI: Nonbond update at step 588480 DYNA> 588500 1177.00000 -3791.58952 2047.17487 -5838.76439 300.03939 DYNA PROP> 21.18018 -3772.37879 2106.06283 19.21072 3033.82114 DYNA INTERN> 645.60160 934.37837 0.00000 368.80067 306.85577 DYNA EXTERN> -1867.62816 -3698.99879 0.00000 -2527.77385 0.00000 DYNA PRESS> 0.00000 -2022.54743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588500 UPDECI: Nonbond update at step 588520 UPDECI: Nonbond update at step 588540 UPDECI: Nonbond update at step 588560 UPDECI: Nonbond update at step 588580 DYNA> 588600 1177.20000 -3794.07150 2076.27411 -5870.34561 304.30425 DYNA PROP> 20.74779 -3772.89347 2132.62356 21.17803 2482.61589 DYNA INTERN> 638.95475 957.99375 0.00000 365.15737 309.56545 DYNA EXTERN> -1878.25987 -3740.15229 0.00000 -2523.60477 0.00000 DYNA PRESS> 0.00000 -1655.07726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 588600 1177.20000 -3794.07150 2076.27411 -5870.34561 304.30425 DYNA PROP> 20.74779 -3777.23767 2132.62356 16.83383 2482.61589 DYNA INTERN> 638.95475 957.99375 0.00000 365.15737 309.56545 DYNA EXTERN> -1878.25987 -3740.15229 0.00000 -2523.60477 0.00000 DYNA PRESS> 0.00000 -1655.07726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588600 UPDECI: Nonbond update at step 588620 UPDECI: Nonbond update at step 588640 UPDECI: Nonbond update at step 588660 UPDECI: Nonbond update at step 588680 DYNA> 588700 1177.40000 -3793.71660 2075.38933 -5869.10593 304.17458 DYNA PROP> 21.04634 -3773.39588 2132.86646 20.32072 2867.22022 DYNA INTERN> 660.67798 919.85209 0.00000 369.30164 306.49731 DYNA EXTERN> -1882.14323 -3715.97222 0.00000 -2527.31951 0.00000 DYNA PRESS> 0.00000 -1911.48015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588700 UPDECI: Nonbond update at step 588720 UPDECI: Nonbond update at step 588740 UPDECI: Nonbond update at step 588760 UPDECI: Nonbond update at step 588780 DYNA> 588800 1177.60000 -3793.89507 2056.68589 -5850.58096 301.43335 DYNA PROP> 21.18763 -3773.95856 2114.74411 19.93650 1421.59152 DYNA INTERN> 655.90282 925.95342 0.00000 359.91137 301.44977 DYNA EXTERN> -1847.46304 -3723.04380 0.00000 -2523.29149 0.00000 DYNA PRESS> 0.00000 -947.72768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 588800 1177.60000 -3793.89507 2056.68589 -5850.58096 301.43335 DYNA PROP> 21.18763 -3772.29125 2114.74411 21.60382 1421.59152 DYNA INTERN> 655.90282 925.95342 0.00000 359.91137 301.44977 DYNA EXTERN> -1847.46304 -3723.04380 0.00000 -2523.29149 0.00000 DYNA PRESS> 0.00000 -947.72768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588800 UPDECI: Nonbond update at step 588820 UPDECI: Nonbond update at step 588840 UPDECI: Nonbond update at step 588860 UPDECI: Nonbond update at step 588880 DYNA> 588900 1177.80000 -3794.47161 2034.80211 -5829.27373 298.22601 DYNA PROP> 21.04995 -3774.14615 2092.29144 20.32547 1612.50020 DYNA INTERN> 667.41723 955.23880 0.00000 382.62849 299.83968 DYNA EXTERN> -1848.55699 -3758.89412 0.00000 -2526.94682 0.00000 DYNA PRESS> 0.00000 -1075.00013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 588900 UPDECI: Nonbond update at step 588920 UPDECI: Nonbond update at step 588940 UPDECI: Nonbond update at step 588960 UPDECI: Nonbond update at step 588980 DYNA> 589000 1178.00000 -3795.40981 2081.05518 -5876.46499 305.00498 DYNA PROP> 20.93013 -3774.16086 2137.99000 21.24894 1057.94029 DYNA INTERN> 618.22175 949.18213 0.00000 376.71071 292.80610 DYNA EXTERN> -1866.14847 -3720.73830 0.00000 -2526.49890 0.00000 DYNA PRESS> 0.00000 -705.29353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1178.00000 -3793.01236 2032.62483 -5825.63719 297.90690 AVER PROP> 21.30175 -3773.40635 2091.43636 19.60600 2064.39425 AVER INTERN> 667.84335 934.76618 0.00000 383.35770 300.38778 AVER EXTERN> -1862.39168 -3718.74350 0.00000 -2530.85702 0.00000 AVER PRESS> 0.00000 -1376.26284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1178.00000 1.28267 26.38665 27.18337 3.86730 FLUC PROP> 0.26427 0.51404 25.54927 1.29555 709.76199 FLUC INTERN> 18.22208 22.65098 0.00000 12.63124 12.14803 FLUC EXTERN> 15.60762 19.22491 0.00000 9.53327 0.00000 FLUC PRESS> 0.00000 473.17466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.76085723E-04 -6.76085723E-04 E AT STEP 0 : -3773.0680 -3773.0680 CORR. COEFFICIENT : -0.37967350 -0.37967350 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 589000 1178.00000 -3795.40981 2081.05518 -5876.46499 305.00498 DYNA PROP> 20.93013 -3773.50031 2137.99000 21.90949 1057.94029 DYNA INTERN> 618.22175 949.18213 0.00000 376.71071 292.80610 DYNA EXTERN> -1866.14847 -3720.73830 0.00000 -2526.49890 0.00000 DYNA PRESS> 0.00000 -705.29353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589000 UPDECI: Nonbond update at step 589020 UPDECI: Nonbond update at step 589040 UPDECI: Nonbond update at step 589060 UPDECI: Nonbond update at step 589080 DYNA> 589100 1178.20000 -3794.02271 1985.66172 -5779.68443 291.02386 DYNA PROP> 21.51326 -3775.38533 2045.63886 18.63738 1797.39062 DYNA INTERN> 645.66877 992.80127 0.00000 361.97833 331.60829 DYNA EXTERN> -1859.00109 -3705.19617 0.00000 -2547.54384 0.00000 DYNA PRESS> 0.00000 -1198.26041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589100 UPDECI: Nonbond update at step 589120 UPDECI: Nonbond update at step 589140 UPDECI: Nonbond update at step 589160 UPDECI: Nonbond update at step 589180 DYNA> 589200 1178.40000 -3796.06255 2066.94842 -5863.01097 302.93746 DYNA PROP> 21.02057 -3774.51050 2124.04865 21.55205 2262.43914 DYNA INTERN> 676.66140 894.32174 0.00000 383.37545 293.42136 DYNA EXTERN> -1830.97969 -3729.50883 0.00000 -2550.30240 0.00000 DYNA PRESS> 0.00000 -1508.29276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 589200 1178.40000 -3796.06255 2066.94842 -5863.01097 302.93746 DYNA PROP> 21.02057 -3770.77833 2124.04865 25.28422 2262.43914 DYNA INTERN> 676.66140 894.32174 0.00000 383.37545 293.42136 DYNA EXTERN> -1830.97969 -3729.50883 0.00000 -2550.30240 0.00000 DYNA PRESS> 0.00000 -1508.29276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589200 UPDECI: Nonbond update at step 589220 UPDECI: Nonbond update at step 589240 UPDECI: Nonbond update at step 589260 UPDECI: Nonbond update at step 589280 DYNA> 589300 1178.60000 -3794.66073 2071.51435 -5866.17507 303.60665 DYNA PROP> 21.12795 -3773.96411 2129.12110 20.69662 1813.41094 DYNA INTERN> 650.08843 933.46671 0.00000 366.01239 297.24060 DYNA EXTERN> -1855.98898 -3705.94744 0.00000 -2551.04678 0.00000 DYNA PRESS> 0.00000 -1208.94062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589300 UPDECI: Nonbond update at step 589320 UPDECI: Nonbond update at step 589340 UPDECI: Nonbond update at step 589360 UPDECI: Nonbond update at step 589380 DYNA> 589400 1178.80000 -3791.65524 2025.07496 -5816.73020 296.80037 DYNA PROP> 21.14831 -3773.01625 2084.18358 18.63899 776.31496 DYNA INTERN> 638.31610 962.15619 0.00000 343.33358 326.37273 DYNA EXTERN> -1804.22629 -3738.07127 0.00000 -2544.61125 0.00000 DYNA PRESS> 0.00000 -517.54331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 589400 1178.80000 -3791.65524 2025.07496 -5816.73020 296.80037 DYNA PROP> 21.14831 -3771.75157 2084.18358 19.90367 776.31496 DYNA INTERN> 638.31610 962.15619 0.00000 343.33358 326.37273 DYNA EXTERN> -1804.22629 -3738.07127 0.00000 -2544.61125 0.00000 DYNA PRESS> 0.00000 -517.54331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589400 UPDECI: Nonbond update at step 589420 UPDECI: Nonbond update at step 589440 UPDECI: Nonbond update at step 589460 UPDECI: Nonbond update at step 589480 DYNA> 589500 1179.00000 -3793.65551 2043.85660 -5837.51211 299.55306 DYNA PROP> 21.20845 -3773.02161 2101.56334 20.63390 3216.10935 DYNA INTERN> 689.25291 891.57708 0.00000 386.87724 323.25512 DYNA EXTERN> -1857.54100 -3718.27515 0.00000 -2552.65833 0.00000 DYNA PRESS> 0.00000 -2144.07290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589500 UPDECI: Nonbond update at step 589520 UPDECI: Nonbond update at step 589540 UPDECI: Nonbond update at step 589560 UPDECI: Nonbond update at step 589580 DYNA> 589600 1179.20000 -3792.47685 2015.44816 -5807.92500 295.38944 DYNA PROP> 21.46902 -3773.85010 2074.95051 18.62675 2644.70520 DYNA INTERN> 678.20719 915.40823 0.00000 381.59169 312.40764 DYNA EXTERN> -1853.22176 -3684.35848 0.00000 -2557.95953 0.00000 DYNA PRESS> 0.00000 -1763.13680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 589600 1179.20000 -3792.47685 2015.44816 -5807.92500 295.38944 DYNA PROP> 21.46902 -3778.97234 2074.95051 13.50451 2644.70520 DYNA INTERN> 678.20719 915.40823 0.00000 381.59169 312.40764 DYNA EXTERN> -1853.22176 -3684.35848 0.00000 -2557.95953 0.00000 DYNA PRESS> 0.00000 -1763.13680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589600 UPDECI: Nonbond update at step 589620 UPDECI: Nonbond update at step 589640 UPDECI: Nonbond update at step 589660 UPDECI: Nonbond update at step 589680 DYNA> 589700 1179.40000 -3795.74166 2068.35841 -5864.10007 303.14411 DYNA PROP> 20.92244 -3774.13571 2125.82133 21.60595 2685.61166 DYNA INTERN> 661.03658 936.97835 0.00000 393.03787 288.82181 DYNA EXTERN> -1869.87737 -3711.07138 0.00000 -2563.02594 0.00000 DYNA PRESS> 0.00000 -1790.40777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589700 UPDECI: Nonbond update at step 589720 UPDECI: Nonbond update at step 589740 UPDECI: Nonbond update at step 589760 UPDECI: Nonbond update at step 589780 DYNA> 589800 1179.60000 -3794.11748 2041.36900 -5835.48648 299.18847 DYNA PROP> 21.41877 -3774.53718 2100.78505 19.58030 2461.43762 DYNA INTERN> 691.86688 905.30256 0.00000 394.74368 309.45740 DYNA EXTERN> -1864.25917 -3724.36727 0.00000 -2548.23055 0.00000 DYNA PRESS> 0.00000 -1640.95842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 589800 1179.60000 -3794.11748 2041.36900 -5835.48648 299.18847 DYNA PROP> 21.41877 -3778.24449 2100.78505 15.87299 2461.43762 DYNA INTERN> 691.86688 905.30256 0.00000 394.74368 309.45740 DYNA EXTERN> -1864.25917 -3724.36727 0.00000 -2548.23055 0.00000 DYNA PRESS> 0.00000 -1640.95842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589800 UPDECI: Nonbond update at step 589820 UPDECI: Nonbond update at step 589840 UPDECI: Nonbond update at step 589860 UPDECI: Nonbond update at step 589880 DYNA> 589900 1179.80000 -3794.82461 2050.09736 -5844.92197 300.46772 DYNA PROP> 21.38311 -3773.72609 2108.53474 21.09852 3407.76189 DYNA INTERN> 689.71023 918.26676 0.00000 373.08725 277.56544 DYNA EXTERN> -1839.00455 -3733.21938 0.00000 -2531.32773 0.00000 DYNA PRESS> 0.00000 -2271.84126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 589900 UPDECI: Nonbond update at step 589920 UPDECI: Nonbond update at step 589940 UPDECI: Nonbond update at step 589960 UPDECI: Nonbond update at step 589980 DYNA> 590000 1180.00000 -3793.88593 2039.33236 -5833.21829 298.88997 DYNA PROP> 21.50168 -3774.76578 2099.36010 19.12016 2533.52943 DYNA INTERN> 672.27232 955.38166 0.00000 368.71192 292.00139 DYNA EXTERN> -1843.79898 -3723.65610 0.00000 -2554.13051 0.00000 DYNA PRESS> 0.00000 -1689.01962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1180.00000 -3793.64617 2028.85909 -5822.50526 297.35498 AVER PROP> 21.30698 -3774.02128 2087.73930 19.62489 2144.81620 AVER INTERN> 669.05090 936.53169 0.00000 378.67939 303.61683 AVER EXTERN> -1851.54980 -3710.64262 0.00000 -2548.19165 0.00000 AVER PRESS> 0.00000 -1429.87747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1180.00000 1.23556 24.22097 24.96371 3.54989 FLUC PROP> 0.22935 0.59521 23.57424 1.15646 724.39924 FLUC INTERN> 18.82271 20.94014 0.00000 12.68681 11.87855 FLUC EXTERN> 18.08791 16.54650 0.00000 8.36899 0.00000 FLUC PRESS> 0.00000 482.93283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.35194342E-04 6.35194342E-04 E AT STEP 0 : -3774.3392 -3774.3392 CORR. COEFFICIENT : 0.30806671 0.30806671 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 590000 1180.00000 -3793.88593 2039.33236 -5833.21829 298.88997 DYNA PROP> 21.50168 -3771.86273 2099.36010 22.02320 2533.52943 DYNA INTERN> 672.27232 955.38166 0.00000 368.71192 292.00139 DYNA EXTERN> -1843.79898 -3723.65610 0.00000 -2554.13051 0.00000 DYNA PRESS> 0.00000 -1689.01962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590000 UPDECI: Nonbond update at step 590020 UPDECI: Nonbond update at step 590040 UPDECI: Nonbond update at step 590060 UPDECI: Nonbond update at step 590080 DYNA> 590100 1180.20000 -3794.27962 2055.00696 -5849.28659 301.18729 DYNA PROP> 21.35392 -3774.14843 2114.12509 20.13119 3339.89683 DYNA INTERN> 677.33566 937.51773 0.00000 376.68687 306.65012 DYNA EXTERN> -1841.11249 -3755.21528 0.00000 -2551.14920 0.00000 DYNA PRESS> 0.00000 -2226.59789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590100 UPDECI: Nonbond update at step 590120 UPDECI: Nonbond update at step 590140 UPDECI: Nonbond update at step 590160 UPDECI: Nonbond update at step 590180 DYNA> 590200 1180.40000 -3791.34008 2054.18150 -5845.52158 301.06630 DYNA PROP> 21.54175 -3772.86599 2113.96044 18.47409 2163.47675 DYNA INTERN> 686.46474 934.26497 0.00000 380.30064 296.08643 DYNA EXTERN> -1832.30625 -3764.90338 0.00000 -2545.42873 0.00000 DYNA PRESS> 0.00000 -1442.31783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 590200 1180.40000 -3791.34008 2054.18150 -5845.52158 301.06630 DYNA PROP> 21.54175 -3772.20251 2113.96044 19.13757 2163.47675 DYNA INTERN> 686.46474 934.26497 0.00000 380.30064 296.08643 DYNA EXTERN> -1832.30625 -3764.90338 0.00000 -2545.42873 0.00000 DYNA PRESS> 0.00000 -1442.31783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590200 UPDECI: Nonbond update at step 590220 UPDECI: Nonbond update at step 590240 UPDECI: Nonbond update at step 590260 UPDECI: Nonbond update at step 590280 DYNA> 590300 1180.60000 -3794.25871 2087.04298 -5881.30169 305.88257 DYNA PROP> 21.02283 -3771.97372 2144.00429 22.28500 865.65094 DYNA INTERN> 651.65865 940.76887 0.00000 378.84750 293.01315 DYNA EXTERN> -1863.61677 -3736.16520 0.00000 -2545.80790 0.00000 DYNA PRESS> 0.00000 -577.10063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590300 UPDECI: Nonbond update at step 590320 UPDECI: Nonbond update at step 590340 UPDECI: Nonbond update at step 590360 UPDECI: Nonbond update at step 590380 DYNA> 590400 1180.80000 -3790.88683 2042.01669 -5832.90352 299.28340 DYNA PROP> 21.38637 -3771.42425 2100.95375 19.46258 1529.98006 DYNA INTERN> 665.48594 923.75576 0.00000 360.67565 325.21134 DYNA EXTERN> -1869.08679 -3686.63113 0.00000 -2552.31428 0.00000 DYNA PRESS> 0.00000 -1019.98671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 590400 1180.80000 -3790.88683 2042.01669 -5832.90352 299.28340 DYNA PROP> 21.38637 -3768.03238 2100.95375 22.85445 1529.98006 DYNA INTERN> 665.48594 923.75576 0.00000 360.67565 325.21134 DYNA EXTERN> -1869.08679 -3686.63113 0.00000 -2552.31428 0.00000 DYNA PRESS> 0.00000 -1019.98671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590400 UPDECI: Nonbond update at step 590420 UPDECI: Nonbond update at step 590440 UPDECI: Nonbond update at step 590460 UPDECI: Nonbond update at step 590480 DYNA> 590500 1181.00000 -3792.20508 2054.83670 -5847.04179 301.16233 DYNA PROP> 21.31395 -3771.54292 2113.23443 20.66216 2307.35783 DYNA INTERN> 668.57189 916.54556 0.00000 383.76544 304.44419 DYNA EXTERN> -1878.90442 -3707.45805 0.00000 -2534.00640 0.00000 DYNA PRESS> 0.00000 -1538.23856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590500 UPDECI: Nonbond update at step 590520 UPDECI: Nonbond update at step 590540 UPDECI: Nonbond update at step 590560 UPDECI: Nonbond update at step 590580 DYNA> 590600 1181.20000 -3791.04451 2039.44458 -5830.48909 298.90642 DYNA PROP> 21.43980 -3772.45473 2099.23498 18.58978 1107.15073 DYNA INTERN> 670.78144 929.93023 0.00000 396.72787 291.10978 DYNA EXTERN> -1860.46131 -3726.61154 0.00000 -2531.96556 0.00000 DYNA PRESS> 0.00000 -738.10049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 590600 1181.20000 -3791.04451 2039.44458 -5830.48909 298.90642 DYNA PROP> 21.43980 -3772.42589 2099.23498 18.61863 1107.15073 DYNA INTERN> 670.78144 929.93023 0.00000 396.72787 291.10978 DYNA EXTERN> -1860.46131 -3726.61154 0.00000 -2531.96556 0.00000 DYNA PRESS> 0.00000 -738.10049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590600 UPDECI: Nonbond update at step 590620 UPDECI: Nonbond update at step 590640 UPDECI: Nonbond update at step 590660 UPDECI: Nonbond update at step 590680 DYNA> 590700 1181.40000 -3790.97367 1992.20493 -5783.17860 291.98285 DYNA PROP> 21.61392 -3772.21894 2052.22534 18.75473 2821.37044 DYNA INTERN> 700.74608 919.25751 0.00000 398.71655 296.20494 DYNA EXTERN> -1864.71074 -3693.83487 0.00000 -2539.55807 0.00000 DYNA PRESS> 0.00000 -1880.91362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590700 UPDECI: Nonbond update at step 590720 UPDECI: Nonbond update at step 590740 UPDECI: Nonbond update at step 590760 UPDECI: Nonbond update at step 590780 DYNA> 590800 1181.60000 -3792.92284 2096.67589 -5889.59874 307.29439 DYNA PROP> 21.09340 -3772.46848 2154.38979 20.45437 1940.69223 DYNA INTERN> 647.38429 914.31053 0.00000 387.78196 296.83572 DYNA EXTERN> -1880.80753 -3716.99947 0.00000 -2538.10424 0.00000 DYNA PRESS> 0.00000 -1293.79482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 590800 1181.60000 -3792.92284 2096.67589 -5889.59874 307.29439 DYNA PROP> 21.09340 -3775.82939 2154.38979 17.09345 1940.69223 DYNA INTERN> 647.38429 914.31053 0.00000 387.78196 296.83572 DYNA EXTERN> -1880.80753 -3716.99947 0.00000 -2538.10424 0.00000 DYNA PRESS> 0.00000 -1293.79482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590800 UPDECI: Nonbond update at step 590820 UPDECI: Nonbond update at step 590840 UPDECI: Nonbond update at step 590860 UPDECI: Nonbond update at step 590880 DYNA> 590900 1181.80000 -3790.69536 2004.17825 -5794.87361 293.73769 DYNA PROP> 21.30538 -3771.70503 2064.03527 18.99033 2449.51813 DYNA INTERN> 687.85028 942.79122 0.00000 416.37003 298.71697 DYNA EXTERN> -1874.47155 -3738.72812 0.00000 -2527.40245 0.00000 DYNA PRESS> 0.00000 -1633.01209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 590900 UPDECI: Nonbond update at step 590920 UPDECI: Nonbond update at step 590940 UPDECI: Nonbond update at step 590960 UPDECI: Nonbond update at step 590980 DYNA> 591000 1182.00000 -3790.01306 2029.27590 -5819.28895 297.41607 DYNA PROP> 21.33650 -3770.88843 2088.34723 19.12463 2963.47472 DYNA INTERN> 667.54582 962.21625 0.00000 381.99036 305.81662 DYNA EXTERN> -1883.84379 -3727.67053 0.00000 -2525.34369 0.00000 DYNA PRESS> 0.00000 -1975.64982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1182.00000 -3792.02193 2036.97779 -5828.99972 298.54488 AVER PROP> 21.37814 -3772.32930 2096.06277 19.69262 2088.42894 AVER INTERN> 673.18059 939.17225 0.00000 385.09773 299.15371 AVER EXTERN> -1860.20451 -3725.61410 0.00000 -2539.78540 0.00000 AVER PRESS> 0.00000 -1392.28596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1182.00000 1.44274 25.58723 26.42254 3.75013 FLUC PROP> 0.21758 0.98467 24.93335 1.13044 754.32905 FLUC INTERN> 17.91394 18.68006 0.00000 16.25403 12.52839 FLUC EXTERN> 20.02512 22.48979 0.00000 10.50405 0.00000 FLUC PRESS> 0.00000 502.88604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.24688370E-03 2.24688370E-03 E AT STEP 0 : -3773.4539 -3773.4539 CORR. COEFFICIENT : 0.65871843 0.65871843 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 591000 1182.00000 -3790.01306 2029.27590 -5819.28895 297.41607 DYNA PROP> 21.33650 -3772.50016 2088.34723 17.51290 2963.47472 DYNA INTERN> 667.54582 962.21625 0.00000 381.99036 305.81662 DYNA EXTERN> -1883.84379 -3727.67053 0.00000 -2525.34369 0.00000 DYNA PRESS> 0.00000 -1975.64982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591000 UPDECI: Nonbond update at step 591020 UPDECI: Nonbond update at step 591040 UPDECI: Nonbond update at step 591060 UPDECI: Nonbond update at step 591080 DYNA> 591100 1182.20000 -3791.21649 2038.59897 -5829.81546 298.78249 DYNA PROP> 21.29168 -3771.16459 2096.87327 20.05190 1577.15056 DYNA INTERN> 658.79694 960.88254 0.00000 373.23287 304.10193 DYNA EXTERN> -1884.49346 -3713.76638 0.00000 -2528.56990 0.00000 DYNA PRESS> 0.00000 -1051.43370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591100 UPDECI: Nonbond update at step 591120 UPDECI: Nonbond update at step 591140 UPDECI: Nonbond update at step 591160 UPDECI: Nonbond update at step 591180 DYNA> 591200 1182.40000 -3790.67922 2015.57884 -5806.25806 295.40860 DYNA PROP> 21.47326 -3771.99782 2074.88009 18.68140 2175.05073 DYNA INTERN> 681.47664 951.36725 0.00000 387.98915 302.55321 DYNA EXTERN> -1865.87590 -3732.37937 0.00000 -2531.38904 0.00000 DYNA PRESS> 0.00000 -1450.03382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 591200 1182.40000 -3790.67922 2015.57884 -5806.25806 295.40860 DYNA PROP> 21.47326 -3770.86060 2074.88009 19.81862 2175.05073 DYNA INTERN> 681.47664 951.36725 0.00000 387.98915 302.55321 DYNA EXTERN> -1865.87590 -3732.37937 0.00000 -2531.38904 0.00000 DYNA PRESS> 0.00000 -1450.03382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591200 UPDECI: Nonbond update at step 591220 UPDECI: Nonbond update at step 591240 UPDECI: Nonbond update at step 591260 UPDECI: Nonbond update at step 591280 DYNA> 591300 1182.60000 -3790.91095 2041.06093 -5831.97188 299.14332 DYNA PROP> 21.24831 -3770.59744 2099.27150 20.31350 3206.73695 DYNA INTERN> 673.33725 941.20208 0.00000 361.08059 292.84238 DYNA EXTERN> -1837.91282 -3722.12436 0.00000 -2540.39700 0.00000 DYNA PRESS> 0.00000 -2137.82464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591300 UPDECI: Nonbond update at step 591320 UPDECI: Nonbond update at step 591340 UPDECI: Nonbond update at step 591360 UPDECI: Nonbond update at step 591380 DYNA> 591400 1182.80000 -3791.18623 2042.95231 -5834.13854 299.42052 DYNA PROP> 21.18603 -3771.31448 2101.22328 19.87175 1185.67203 DYNA INTERN> 647.63336 934.34945 0.00000 388.98880 284.92570 DYNA EXTERN> -1807.57276 -3731.43790 0.00000 -2551.02520 0.00000 DYNA PRESS> 0.00000 -790.44802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 591400 1182.80000 -3791.18623 2042.95231 -5834.13854 299.42052 DYNA PROP> 21.18603 -3779.84430 2101.22328 11.34193 1185.67203 DYNA INTERN> 647.63336 934.34945 0.00000 388.98880 284.92570 DYNA EXTERN> -1807.57276 -3731.43790 0.00000 -2551.02520 0.00000 DYNA PRESS> 0.00000 -790.44802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591400 UPDECI: Nonbond update at step 591420 UPDECI: Nonbond update at step 591440 UPDECI: Nonbond update at step 591460 UPDECI: Nonbond update at step 591480 DYNA> 591500 1183.00000 -3790.09030 2024.65205 -5814.74236 296.73839 DYNA PROP> 21.37896 -3770.80793 2083.25207 19.28237 2367.21871 DYNA INTERN> 670.94266 969.85939 0.00000 395.78137 295.44253 DYNA EXTERN> -1888.07457 -3704.66376 0.00000 -2554.02998 0.00000 DYNA PRESS> 0.00000 -1578.14581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591500 UPDECI: Nonbond update at step 591520 UPDECI: Nonbond update at step 591540 UPDECI: Nonbond update at step 591560 UPDECI: Nonbond update at step 591580 DYNA> 591600 1183.20000 -3790.57623 2034.31509 -5824.89131 298.15463 DYNA PROP> 21.37442 -3771.13319 2092.54094 19.44304 854.84476 DYNA INTERN> 671.36570 921.69796 0.00000 394.86275 297.15944 DYNA EXTERN> -1850.20827 -3712.92374 0.00000 -2546.84515 0.00000 DYNA PRESS> 0.00000 -569.89650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 591600 1183.20000 -3790.57623 2034.31509 -5824.89131 298.15463 DYNA PROP> 21.37442 -3766.01258 2092.54094 24.56365 854.84476 DYNA INTERN> 671.36570 921.69796 0.00000 394.86275 297.15944 DYNA EXTERN> -1850.20827 -3712.92374 0.00000 -2546.84515 0.00000 DYNA PRESS> 0.00000 -569.89650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591600 UPDECI: Nonbond update at step 591620 UPDECI: Nonbond update at step 591640 UPDECI: Nonbond update at step 591660 UPDECI: Nonbond update at step 591680 DYNA> 591700 1183.40000 -3791.13185 2024.94017 -5816.07202 296.78062 DYNA PROP> 21.27958 -3771.98678 2083.12314 19.14506 1708.10036 DYNA INTERN> 669.75425 913.15234 0.00000 402.14498 307.41574 DYNA EXTERN> -1856.79352 -3690.20982 0.00000 -2561.53598 0.00000 DYNA PRESS> 0.00000 -1138.73357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591700 UPDECI: Nonbond update at step 591720 UPDECI: Nonbond update at step 591740 UPDECI: Nonbond update at step 591760 UPDECI: Nonbond update at step 591780 DYNA> 591800 1183.60000 -3792.78938 2055.88520 -5848.67458 301.31600 DYNA PROP> 21.14760 -3772.32375 2113.52436 20.46562 1707.08197 DYNA INTERN> 661.83346 913.93616 0.00000 373.55826 285.55791 DYNA EXTERN> -1810.33030 -3708.01185 0.00000 -2565.21820 0.00000 DYNA PRESS> 0.00000 -1138.05465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 591800 1183.60000 -3792.78938 2055.88520 -5848.67458 301.31600 DYNA PROP> 21.14760 -3772.46576 2113.52436 20.32361 1707.08197 DYNA INTERN> 661.83346 913.93616 0.00000 373.55826 285.55791 DYNA EXTERN> -1810.33030 -3708.01185 0.00000 -2565.21820 0.00000 DYNA PRESS> 0.00000 -1138.05465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591800 UPDECI: Nonbond update at step 591820 UPDECI: Nonbond update at step 591840 UPDECI: Nonbond update at step 591860 UPDECI: Nonbond update at step 591880 DYNA> 591900 1183.80000 -3791.28803 2009.85433 -5801.14236 294.56960 DYNA PROP> 21.48275 -3772.21084 2068.53565 19.07720 2065.17351 DYNA INTERN> 685.14722 940.75240 0.00000 380.81231 307.26565 DYNA EXTERN> -1840.80751 -3713.97172 0.00000 -2560.34071 0.00000 DYNA PRESS> 0.00000 -1376.78234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 591900 UPDECI: Nonbond update at step 591920 UPDECI: Nonbond update at step 591940 UPDECI: Nonbond update at step 591960 UPDECI: Nonbond update at step 591980 DYNA> 592000 1184.00000 -3791.31164 2044.35202 -5835.66366 299.62567 DYNA PROP> 21.25753 -3772.10340 2102.66260 19.20824 1722.26689 DYNA INTERN> 681.60719 932.11548 0.00000 380.35487 290.76252 DYNA EXTERN> -1860.08596 -3713.00292 0.00000 -2547.41483 0.00000 DYNA PRESS> 0.00000 -1148.17793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1184.00000 -3790.96699 2037.83626 -5828.80325 298.67070 AVER PROP> 21.25667 -3771.48161 2096.28974 19.48538 2079.37125 AVER INTERN> 665.87424 935.84261 0.00000 381.40172 303.28024 AVER EXTERN> -1847.78524 -3722.11499 0.00000 -2545.30182 0.00000 AVER PRESS> 0.00000 -1386.24750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1184.00000 1.19091 24.50739 25.21259 3.59187 FLUC PROP> 0.21789 0.58630 23.84996 1.16077 695.92326 FLUC INTERN> 18.19842 19.91784 0.00000 13.28932 12.15637 FLUC EXTERN> 21.21756 18.32882 0.00000 14.30040 0.00000 FLUC PRESS> 0.00000 463.94884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.24730936E-03 -1.24730936E-03 E AT STEP 0 : -3770.8573 -3770.8573 CORR. COEFFICIENT : -0.61413505 -0.61413505 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 592000 1184.00000 -3791.31164 2044.35202 -5835.66366 299.62567 DYNA PROP> 21.25753 -3773.44310 2102.66260 17.86854 1722.26689 DYNA INTERN> 681.60719 932.11548 0.00000 380.35487 290.76252 DYNA EXTERN> -1860.08596 -3713.00292 0.00000 -2547.41483 0.00000 DYNA PRESS> 0.00000 -1148.17793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592000 UPDECI: Nonbond update at step 592020 UPDECI: Nonbond update at step 592040 UPDECI: Nonbond update at step 592060 UPDECI: Nonbond update at step 592080 DYNA> 592100 1184.20000 -3791.32216 2039.08193 -5830.40408 298.85327 DYNA PROP> 21.31668 -3772.55120 2097.53978 18.77095 2400.48243 DYNA INTERN> 699.41794 944.70338 0.00000 386.93220 301.30205 DYNA EXTERN> -1862.22310 -3742.21614 0.00000 -2558.32042 0.00000 DYNA PRESS> 0.00000 -1600.32162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592100 UPDECI: Nonbond update at step 592120 UPDECI: Nonbond update at step 592140 UPDECI: Nonbond update at step 592160 UPDECI: Nonbond update at step 592180 DYNA> 592200 1184.40000 -3791.31478 2046.61051 -5837.92529 299.95668 DYNA PROP> 21.14521 -3773.02442 2105.56890 18.29036 1838.10807 DYNA INTERN> 648.81124 953.83602 0.00000 391.93192 322.60679 DYNA EXTERN> -1879.64970 -3716.63502 0.00000 -2558.82655 0.00000 DYNA PRESS> 0.00000 -1225.40538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 592200 1184.40000 -3791.31478 2046.61051 -5837.92529 299.95668 DYNA PROP> 21.14521 -3770.36816 2105.56890 20.94662 1838.10807 DYNA INTERN> 648.81124 953.83602 0.00000 391.93192 322.60679 DYNA EXTERN> -1879.64970 -3716.63502 0.00000 -2558.82655 0.00000 DYNA PRESS> 0.00000 -1225.40538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592200 UPDECI: Nonbond update at step 592220 UPDECI: Nonbond update at step 592240 UPDECI: Nonbond update at step 592260 UPDECI: Nonbond update at step 592280 DYNA> 592300 1184.60000 -3790.64879 2022.42513 -5813.07392 296.41201 DYNA PROP> 21.26304 -3772.37621 2081.47446 18.27257 4331.92691 DYNA INTERN> 673.20052 958.01463 0.00000 384.98639 308.17817 DYNA EXTERN> -1863.55788 -3720.03631 0.00000 -2553.85945 0.00000 DYNA PRESS> 0.00000 -2887.95127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592300 UPDECI: Nonbond update at step 592320 UPDECI: Nonbond update at step 592340 UPDECI: Nonbond update at step 592360 UPDECI: Nonbond update at step 592380 DYNA> 592400 1184.80000 -3793.61633 2088.24958 -5881.86591 306.05941 DYNA PROP> 20.68183 -3771.79436 2144.17358 21.82196 2826.27232 DYNA INTERN> 638.56441 940.44409 0.00000 370.91510 325.95858 DYNA EXTERN> -1867.61894 -3740.42418 0.00000 -2549.70498 0.00000 DYNA PRESS> 0.00000 -1884.18155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 592400 1184.80000 -3793.61633 2088.24958 -5881.86591 306.05941 DYNA PROP> 20.68183 -3776.48145 2144.17358 17.13488 2826.27232 DYNA INTERN> 638.56441 940.44409 0.00000 370.91510 325.95858 DYNA EXTERN> -1867.61894 -3740.42418 0.00000 -2549.70498 0.00000 DYNA PRESS> 0.00000 -1884.18155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592400 UPDECI: Nonbond update at step 592420 UPDECI: Nonbond update at step 592440 UPDECI: Nonbond update at step 592460 UPDECI: Nonbond update at step 592480 DYNA> 592500 1185.00000 -3790.51681 2060.72099 -5851.23779 302.02475 DYNA PROP> 21.55899 -3772.42901 2121.00562 18.08780 2283.68695 DYNA INTERN> 668.48397 929.28723 0.00000 374.68009 308.59758 DYNA EXTERN> -1847.96027 -3742.77078 0.00000 -2541.55561 0.00000 DYNA PRESS> 0.00000 -1522.45796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592500 UPDECI: Nonbond update at step 592520 UPDECI: Nonbond update at step 592540 UPDECI: Nonbond update at step 592560 UPDECI: Nonbond update at step 592580 DYNA> 592600 1185.20000 -3790.78413 2044.48285 -5835.26698 299.64484 DYNA PROP> 21.65543 -3771.51213 2104.73108 19.27200 730.14885 DYNA INTERN> 665.43798 949.00895 0.00000 371.94669 302.77138 DYNA EXTERN> -1851.91777 -3731.38617 0.00000 -2541.12805 0.00000 DYNA PRESS> 0.00000 -486.76590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 592600 1185.20000 -3790.78413 2044.48285 -5835.26698 299.64484 DYNA PROP> 21.65543 -3765.96223 2104.73108 24.82190 730.14885 DYNA INTERN> 665.43798 949.00895 0.00000 371.94669 302.77138 DYNA EXTERN> -1851.91777 -3731.38617 0.00000 -2541.12805 0.00000 DYNA PRESS> 0.00000 -486.76590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592600 UPDECI: Nonbond update at step 592620 UPDECI: Nonbond update at step 592640 UPDECI: Nonbond update at step 592660 UPDECI: Nonbond update at step 592680 DYNA> 592700 1185.40000 -3792.17109 2049.55264 -5841.72373 300.38789 DYNA PROP> 21.22301 -3770.44262 2107.52719 21.72847 2310.99991 DYNA INTERN> 669.95003 916.13266 0.00000 389.34388 284.69183 DYNA EXTERN> -1865.35478 -3697.16532 0.00000 -2539.32203 0.00000 DYNA PRESS> 0.00000 -1540.66660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592700 UPDECI: Nonbond update at step 592720 UPDECI: Nonbond update at step 592740 UPDECI: Nonbond update at step 592760 UPDECI: Nonbond update at step 592780 DYNA> 592800 1185.60000 -3791.38323 2056.77604 -5848.15928 301.44657 DYNA PROP> 21.18637 -3770.80067 2115.19121 20.58256 551.01083 DYNA INTERN> 653.88281 948.62535 0.00000 392.27877 294.78724 DYNA EXTERN> -1846.54803 -3760.09149 0.00000 -2531.09394 0.00000 DYNA PRESS> 0.00000 -367.34055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 592800 1185.60000 -3791.38323 2056.77604 -5848.15928 301.44657 DYNA PROP> 21.18637 -3772.22348 2115.19121 19.15975 551.01083 DYNA INTERN> 653.88281 948.62535 0.00000 392.27877 294.78724 DYNA EXTERN> -1846.54803 -3760.09149 0.00000 -2531.09394 0.00000 DYNA PRESS> 0.00000 -367.34055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592800 UPDECI: Nonbond update at step 592820 UPDECI: Nonbond update at step 592840 UPDECI: Nonbond update at step 592860 UPDECI: Nonbond update at step 592880 DYNA> 592900 1185.80000 -3789.79798 2028.67755 -5818.47553 297.32838 DYNA PROP> 21.31551 -3770.88561 2087.57763 18.91238 2726.19822 DYNA INTERN> 666.30115 935.21140 0.00000 389.47424 337.01496 DYNA EXTERN> -1890.87398 -3718.44802 0.00000 -2537.15529 0.00000 DYNA PRESS> 0.00000 -1817.46548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 592900 UPDECI: Nonbond update at step 592920 UPDECI: Nonbond update at step 592940 UPDECI: Nonbond update at step 592960 UPDECI: Nonbond update at step 592980 DYNA> 593000 1186.00000 -3789.89811 2047.18126 -5837.07937 300.04033 DYNA PROP> 21.25083 -3770.44893 2106.18415 19.44918 1723.26922 DYNA INTERN> 666.79872 924.68429 0.00000 394.63719 288.15362 DYNA EXTERN> -1868.53842 -3700.80576 0.00000 -2542.00900 0.00000 DYNA PRESS> 0.00000 -1148.84615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1186.00000 -3791.20574 2043.17020 -5834.37593 299.45246 AVER PROP> 21.25298 -3771.66778 2101.78368 19.53796 2093.52812 AVER INTERN> 666.54413 937.85147 0.00000 380.31743 306.55897 AVER EXTERN> -1854.49287 -3726.82004 0.00000 -2544.33503 0.00000 AVER PRESS> 0.00000 -1395.68541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1186.00000 1.29316 24.67545 25.43431 3.61650 FLUC PROP> 0.25436 0.83881 24.01408 1.20592 898.06265 FLUC INTERN> 19.66859 21.96147 0.00000 12.83547 13.60790 FLUC EXTERN> 20.80779 16.98183 0.00000 6.80647 0.00000 FLUC PRESS> 0.00000 598.70843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.60333380E-03 2.60333380E-03 E AT STEP 0 : -3772.9707 -3772.9707 CORR. COEFFICIENT : 0.89592989 0.89592989 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 593000 1186.00000 -3789.89811 2047.18126 -5837.07937 300.04033 DYNA PROP> 21.25083 -3769.30289 2106.18415 20.59523 1723.26922 DYNA INTERN> 666.79872 924.68429 0.00000 394.63719 288.15362 DYNA EXTERN> -1868.53842 -3700.80576 0.00000 -2542.00900 0.00000 DYNA PRESS> 0.00000 -1148.84615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593000 UPDECI: Nonbond update at step 593020 UPDECI: Nonbond update at step 593040 UPDECI: Nonbond update at step 593060 UPDECI: Nonbond update at step 593080 DYNA> 593100 1186.20000 -3791.57433 2082.85906 -5874.43339 305.26936 DYNA PROP> 20.99174 -3770.76322 2140.40101 20.81111 1920.86568 DYNA INTERN> 655.84318 913.25899 0.00000 377.94425 289.65915 DYNA EXTERN> -1846.37492 -3723.24517 0.00000 -2541.51885 0.00000 DYNA PRESS> 0.00000 -1280.57712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593100 UPDECI: Nonbond update at step 593120 UPDECI: Nonbond update at step 593140 UPDECI: Nonbond update at step 593160 UPDECI: Nonbond update at step 593180 DYNA> 593200 1186.40000 -3791.28024 2077.60414 -5868.88438 304.49919 DYNA PROP> 21.21827 -3771.40438 2136.01121 19.87585 3065.94140 DYNA INTERN> 643.65982 932.88840 0.00000 374.80329 310.94637 DYNA EXTERN> -1865.49591 -3704.56019 0.00000 -2561.12616 0.00000 DYNA PRESS> 0.00000 -2043.96094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 593200 1186.40000 -3791.28024 2077.60414 -5868.88438 304.49919 DYNA PROP> 21.21827 -3774.13172 2136.01121 17.14852 3065.94140 DYNA INTERN> 643.65982 932.88840 0.00000 374.80329 310.94637 DYNA EXTERN> -1865.49591 -3704.56019 0.00000 -2561.12616 0.00000 DYNA PRESS> 0.00000 -2043.96094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593200 UPDECI: Nonbond update at step 593220 UPDECI: Nonbond update at step 593240 UPDECI: Nonbond update at step 593260 UPDECI: Nonbond update at step 593280 DYNA> 593300 1186.60000 -3793.02407 2052.73067 -5845.75474 300.85367 DYNA PROP> 20.70664 -3770.75314 2108.16710 22.27093 811.56184 DYNA INTERN> 656.03896 943.77063 0.00000 380.75874 302.68238 DYNA EXTERN> -1844.56233 -3737.66393 0.00000 -2546.77918 0.00000 DYNA PRESS> 0.00000 -541.04123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593300 UPDECI: Nonbond update at step 593320 UPDECI: Nonbond update at step 593340 UPDECI: Nonbond update at step 593360 UPDECI: Nonbond update at step 593380 DYNA> 593400 1186.80000 -3791.22821 2050.75992 -5841.98813 300.56483 DYNA PROP> 21.10689 -3771.36465 2108.36145 19.86357 2688.57924 DYNA INTERN> 668.02250 932.28307 0.00000 374.15502 316.62429 DYNA EXTERN> -1838.08897 -3752.63135 0.00000 -2542.35269 0.00000 DYNA PRESS> 0.00000 -1792.38616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 593400 1186.80000 -3791.22821 2050.75992 -5841.98813 300.56483 DYNA PROP> 21.10689 -3770.77403 2108.36145 20.45419 2688.57924 DYNA INTERN> 668.02250 932.28307 0.00000 374.15502 316.62429 DYNA EXTERN> -1838.08897 -3752.63135 0.00000 -2542.35269 0.00000 DYNA PRESS> 0.00000 -1792.38616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593400 UPDECI: Nonbond update at step 593420 UPDECI: Nonbond update at step 593440 UPDECI: Nonbond update at step 593460 UPDECI: Nonbond update at step 593480 DYNA> 593500 1187.00000 -3788.99237 2030.55836 -5819.55073 297.60403 DYNA PROP> 21.33647 -3770.83193 2089.48741 18.16044 1732.66391 DYNA INTERN> 672.93185 951.81634 0.00000 381.90569 312.04345 DYNA EXTERN> -1858.62694 -3743.19195 0.00000 -2536.42917 0.00000 DYNA PRESS> 0.00000 -1155.10928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593500 UPDECI: Nonbond update at step 593520 UPDECI: Nonbond update at step 593540 UPDECI: Nonbond update at step 593560 UPDECI: Nonbond update at step 593580 DYNA> 593600 1187.20000 -3790.99372 2054.56254 -5845.55625 301.12215 DYNA PROP> 20.85960 -3771.19963 2111.87547 19.79409 2592.20699 DYNA INTERN> 651.37957 930.15758 0.00000 370.33796 322.85662 DYNA EXTERN> -1870.53544 -3702.13424 0.00000 -2547.61831 0.00000 DYNA PRESS> 0.00000 -1728.13799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 593600 1187.20000 -3790.99372 2054.56254 -5845.55625 301.12215 DYNA PROP> 20.85960 -3769.64720 2111.87547 21.34652 2592.20699 DYNA INTERN> 651.37957 930.15758 0.00000 370.33796 322.85662 DYNA EXTERN> -1870.53544 -3702.13424 0.00000 -2547.61831 0.00000 DYNA PRESS> 0.00000 -1728.13799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593600 UPDECI: Nonbond update at step 593620 UPDECI: Nonbond update at step 593640 UPDECI: Nonbond update at step 593660 UPDECI: Nonbond update at step 593680 DYNA> 593700 1187.40000 -3789.99271 2041.16502 -5831.15773 299.15857 DYNA PROP> 21.11742 -3771.99828 2099.94647 17.99443 3325.86535 DYNA INTERN> 666.20651 948.10472 0.00000 380.49222 300.02873 DYNA EXTERN> -1860.77458 -3703.83588 0.00000 -2561.37946 0.00000 DYNA PRESS> 0.00000 -2217.24357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593700 UPDECI: Nonbond update at step 593720 UPDECI: Nonbond update at step 593740 UPDECI: Nonbond update at step 593760 UPDECI: Nonbond update at step 593780 DYNA> 593800 1187.60000 -3792.05351 2053.96275 -5846.01625 301.03424 DYNA PROP> 20.74924 -3771.40076 2110.47834 20.65275 1814.48522 DYNA INTERN> 630.59460 960.30770 0.00000 373.32311 311.24747 DYNA EXTERN> -1835.87291 -3707.33089 0.00000 -2578.28534 0.00000 DYNA PRESS> 0.00000 -1209.65682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 593800 1187.60000 -3792.05351 2053.96275 -5846.01625 301.03424 DYNA PROP> 20.74924 -3770.99381 2110.47834 21.05970 1814.48522 DYNA INTERN> 630.59460 960.30770 0.00000 373.32311 311.24747 DYNA EXTERN> -1835.87291 -3707.33089 0.00000 -2578.28534 0.00000 DYNA PRESS> 0.00000 -1209.65682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593800 UPDECI: Nonbond update at step 593820 UPDECI: Nonbond update at step 593840 UPDECI: Nonbond update at step 593860 UPDECI: Nonbond update at step 593880 DYNA> 593900 1187.80000 -3789.10730 2031.50934 -5820.61664 297.74341 DYNA PROP> 21.15035 -3770.22146 2089.30040 18.88584 3292.40456 DYNA INTERN> 667.98674 935.08697 0.00000 378.25835 335.32218 DYNA EXTERN> -1839.69103 -3731.98241 0.00000 -2565.59744 0.00000 DYNA PRESS> 0.00000 -2194.93637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 593900 UPDECI: Nonbond update at step 593920 UPDECI: Nonbond update at step 593940 UPDECI: Nonbond update at step 593960 UPDECI: Nonbond update at step 593980 DYNA> 594000 1188.00000 -3789.18179 2012.57312 -5801.75491 294.96807 DYNA PROP> 21.22224 -3769.99272 2070.78026 19.18906 2552.55477 DYNA INTERN> 673.02841 944.30283 0.00000 381.20877 297.35721 DYNA EXTERN> -1819.04087 -3735.32105 0.00000 -2543.29022 0.00000 DYNA PRESS> 0.00000 -1701.70318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1188.00000 -3790.31343 2038.63123 -5828.94467 298.78722 AVER PROP> 21.12441 -3770.96310 2096.68540 19.35034 2119.55455 AVER INTERN> 659.49282 937.89316 0.00000 380.06622 311.95655 AVER EXTERN> -1848.19984 -3717.26617 0.00000 -2552.88741 0.00000 AVER PRESS> 0.00000 -1413.03636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1188.00000 1.18756 25.39263 26.09244 3.72161 FLUC PROP> 0.24282 0.54265 24.75876 1.16079 838.74050 FLUC INTERN> 18.26772 19.87892 0.00000 10.99983 11.87253 FLUC EXTERN> 19.58892 20.65711 0.00000 11.81283 0.00000 FLUC PRESS> 0.00000 559.16033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.14682878E-05 4.14682878E-05 E AT STEP 0 : -3770.9839 -3770.9839 CORR. COEFFICIENT : 2.20601264E-02 2.20601264E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 594000 1188.00000 -3789.18179 2012.57312 -5801.75491 294.96807 DYNA PROP> 21.22224 -3772.09006 2070.78026 17.09173 2552.55477 DYNA INTERN> 673.02841 944.30283 0.00000 381.20877 297.35721 DYNA EXTERN> -1819.04087 -3735.32105 0.00000 -2543.29022 0.00000 DYNA PRESS> 0.00000 -1701.70318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594000 UPDECI: Nonbond update at step 594020 UPDECI: Nonbond update at step 594040 UPDECI: Nonbond update at step 594060 UPDECI: Nonbond update at step 594080 DYNA> 594100 1188.20000 -3788.13918 2054.17965 -5842.31883 301.06603 DYNA PROP> 21.51167 -3770.26077 2113.92234 17.87841 1063.39941 DYNA INTERN> 703.42589 948.89677 0.00000 365.57652 305.51558 DYNA EXTERN> -1875.26342 -3748.76342 0.00000 -2541.70676 0.00000 DYNA PRESS> 0.00000 -708.93294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594100 UPDECI: Nonbond update at step 594120 UPDECI: Nonbond update at step 594140 UPDECI: Nonbond update at step 594160 UPDECI: Nonbond update at step 594180 DYNA> 594200 1188.40000 -3790.03546 2050.52709 -5840.56255 300.53070 DYNA PROP> 21.05871 -3770.31223 2109.12515 19.72323 3188.14957 DYNA INTERN> 652.66888 960.02205 0.00000 376.95605 302.66183 DYNA EXTERN> -1853.67651 -3738.09814 0.00000 -2541.09672 0.00000 DYNA PRESS> 0.00000 -2125.43305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 594200 1188.40000 -3790.03546 2050.52709 -5840.56255 300.53070 DYNA PROP> 21.05871 -3770.10546 2109.12515 19.93000 3188.14957 DYNA INTERN> 652.66888 960.02205 0.00000 376.95605 302.66183 DYNA EXTERN> -1853.67651 -3738.09814 0.00000 -2541.09672 0.00000 DYNA PRESS> 0.00000 -2125.43305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594200 UPDECI: Nonbond update at step 594220 UPDECI: Nonbond update at step 594240 UPDECI: Nonbond update at step 594260 UPDECI: Nonbond update at step 594280 DYNA> 594300 1188.60000 -3787.39505 2028.97935 -5816.37440 297.37261 DYNA PROP> 21.56000 -3769.70704 2089.16802 17.68801 1179.14405 DYNA INTERN> 648.79974 956.22523 0.00000 378.92043 312.07432 DYNA EXTERN> -1870.82279 -3710.99101 0.00000 -2530.58033 0.00000 DYNA PRESS> 0.00000 -786.09603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594300 UPDECI: Nonbond update at step 594320 UPDECI: Nonbond update at step 594340 UPDECI: Nonbond update at step 594360 UPDECI: Nonbond update at step 594380 DYNA> 594400 1188.80000 -3788.96505 2096.97219 -5885.93724 307.33782 DYNA PROP> 20.96406 -3768.60734 2154.64186 20.35771 1589.80022 DYNA INTERN> 630.25975 947.73850 0.00000 380.28953 306.76192 DYNA EXTERN> -1887.60703 -3743.79118 0.00000 -2519.58872 0.00000 DYNA PRESS> 0.00000 -1059.86681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 594400 1188.80000 -3788.96505 2096.97219 -5885.93724 307.33782 DYNA PROP> 20.96406 -3764.73412 2154.64186 24.23093 1589.80022 DYNA INTERN> 630.25975 947.73850 0.00000 380.28953 306.76192 DYNA EXTERN> -1887.60703 -3743.79118 0.00000 -2519.58872 0.00000 DYNA PRESS> 0.00000 -1059.86681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594400 UPDECI: Nonbond update at step 594420 UPDECI: Nonbond update at step 594440 UPDECI: Nonbond update at step 594460 UPDECI: Nonbond update at step 594480 DYNA> 594500 1189.00000 -3787.44075 2011.32491 -5798.76565 294.78513 DYNA PROP> 21.43590 -3768.88376 2071.07233 18.55699 1404.74074 DYNA INTERN> 664.81602 962.02802 0.00000 393.43714 298.01185 DYNA EXTERN> -1872.30199 -3714.30861 0.00000 -2530.44808 0.00000 DYNA PRESS> 0.00000 -936.49383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594500 UPDECI: Nonbond update at step 594520 UPDECI: Nonbond update at step 594540 UPDECI: Nonbond update at step 594560 UPDECI: Nonbond update at step 594580 DYNA> 594600 1189.20000 -3788.67943 2059.33053 -5848.00996 301.82096 DYNA PROP> 21.36160 -3768.49669 2117.82150 20.18273 1329.61189 DYNA INTERN> 669.36784 926.88925 0.00000 393.03607 291.30341 DYNA EXTERN> -1851.59749 -3752.77010 0.00000 -2524.23893 0.00000 DYNA PRESS> 0.00000 -886.40793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 594600 1189.20000 -3788.67943 2059.33053 -5848.00996 301.82096 DYNA PROP> 21.36160 -3763.02139 2117.82150 25.65803 1329.61189 DYNA INTERN> 669.36784 926.88925 0.00000 393.03607 291.30341 DYNA EXTERN> -1851.59749 -3752.77010 0.00000 -2524.23893 0.00000 DYNA PRESS> 0.00000 -886.40793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594600 UPDECI: Nonbond update at step 594620 UPDECI: Nonbond update at step 594640 UPDECI: Nonbond update at step 594660 UPDECI: Nonbond update at step 594680 DYNA> 594700 1189.40000 -3786.70410 2023.19014 -5809.89424 296.52413 DYNA PROP> 21.82151 -3768.56902 2083.98947 18.13508 2621.30585 DYNA INTERN> 701.98276 921.42696 0.00000 392.01624 304.72119 DYNA EXTERN> -1879.98748 -3714.91893 0.00000 -2535.13499 0.00000 DYNA PRESS> 0.00000 -1747.53723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594700 UPDECI: Nonbond update at step 594720 UPDECI: Nonbond update at step 594740 UPDECI: Nonbond update at step 594760 UPDECI: Nonbond update at step 594780 DYNA> 594800 1189.60000 -3788.36410 2018.77851 -5807.14261 295.87755 DYNA PROP> 21.42111 -3768.34015 2077.82071 20.02395 2591.34745 DYNA INTERN> 658.78801 965.83521 0.00000 357.88254 328.18837 DYNA EXTERN> -1839.26064 -3749.72542 0.00000 -2528.85068 0.00000 DYNA PRESS> 0.00000 -1727.56496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 594800 1189.60000 -3788.36410 2018.77851 -5807.14261 295.87755 DYNA PROP> 21.42111 -3771.54846 2077.82071 16.81564 2591.34745 DYNA INTERN> 658.78801 965.83521 0.00000 357.88254 328.18837 DYNA EXTERN> -1839.26064 -3749.72542 0.00000 -2528.85068 0.00000 DYNA PRESS> 0.00000 -1727.56496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594800 UPDECI: Nonbond update at step 594820 UPDECI: Nonbond update at step 594840 UPDECI: Nonbond update at step 594860 UPDECI: Nonbond update at step 594880 DYNA> 594900 1189.80000 -3789.39443 2076.77108 -5866.16551 304.37709 DYNA PROP> 21.41646 -3769.19633 2135.80153 20.19809 2305.75293 DYNA INTERN> 671.23292 901.10931 0.00000 397.62583 292.81647 DYNA EXTERN> -1863.50205 -3729.75572 0.00000 -2535.69226 0.00000 DYNA PRESS> 0.00000 -1537.16862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 594900 UPDECI: Nonbond update at step 594920 UPDECI: Nonbond update at step 594940 UPDECI: Nonbond update at step 594960 UPDECI: Nonbond update at step 594980 DYNA> 595000 1190.00000 -3790.19196 2072.85315 -5863.04511 303.80287 DYNA PROP> 21.21445 -3768.76524 2130.64438 21.42672 1967.73823 DYNA INTERN> 651.23245 930.75258 0.00000 372.62857 304.55652 DYNA EXTERN> -1851.69526 -3726.93625 0.00000 -2543.58372 0.00000 DYNA PRESS> 0.00000 -1311.82548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1190.00000 -3788.75574 2047.71979 -5836.47554 300.11926 AVER PROP> 21.27926 -3769.13716 2106.56495 19.61859 2075.42347 AVER INTERN> 666.65721 940.18441 0.00000 383.65271 305.70486 AVER EXTERN> -1863.55335 -3736.84012 0.00000 -2532.28126 0.00000 AVER PRESS> 0.00000 -1383.61565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1190.00000 1.26197 25.72379 26.44476 3.77015 FLUC PROP> 0.23703 0.74335 25.09374 1.19903 841.90469 FLUC INTERN> 18.14290 21.88849 0.00000 13.17748 13.06063 FLUC EXTERN> 18.41306 14.49322 0.00000 8.11758 0.00000 FLUC PRESS> 0.00000 561.26979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.89239740E-03 1.89239740E-03 E AT STEP 0 : -3770.0843 -3770.0843 CORR. COEFFICIENT : 0.73490187 0.73490187 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 595000 1190.00000 -3790.19196 2072.85315 -5863.04511 303.80287 DYNA PROP> 21.21445 -3764.05866 2130.64438 26.13331 1967.73823 DYNA INTERN> 651.23245 930.75258 0.00000 372.62857 304.55652 DYNA EXTERN> -1851.69526 -3726.93625 0.00000 -2543.58372 0.00000 DYNA PRESS> 0.00000 -1311.82548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595000 UPDECI: Nonbond update at step 595020 UPDECI: Nonbond update at step 595040 UPDECI: Nonbond update at step 595060 UPDECI: Nonbond update at step 595080 DYNA> 595100 1190.20000 -3788.54653 2028.72062 -5817.26714 297.33469 DYNA PROP> 21.35900 -3768.57825 2087.92239 19.96828 2499.09879 DYNA INTERN> 668.23167 961.42251 0.00000 366.36963 308.05048 DYNA EXTERN> -1818.51841 -3759.90749 0.00000 -2542.91554 0.00000 DYNA PRESS> 0.00000 -1666.06586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595100 UPDECI: Nonbond update at step 595120 UPDECI: Nonbond update at step 595140 UPDECI: Nonbond update at step 595160 UPDECI: Nonbond update at step 595180 DYNA> 595200 1190.40000 -3788.10544 1997.94495 -5786.05039 292.82412 DYNA PROP> 21.68030 -3769.44594 2058.42182 18.65950 3482.89802 DYNA INTERN> 708.44611 944.56582 0.00000 406.84537 305.86560 DYNA EXTERN> -1881.89709 -3703.07004 0.00000 -2566.80616 0.00000 DYNA PRESS> 0.00000 -2321.93201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 595200 1190.40000 -3788.10544 1997.94495 -5786.05039 292.82412 DYNA PROP> 21.68030 -3759.99042 2058.42182 28.11503 3482.89802 DYNA INTERN> 708.44611 944.56582 0.00000 406.84537 305.86560 DYNA EXTERN> -1881.89709 -3703.07004 0.00000 -2566.80616 0.00000 DYNA PRESS> 0.00000 -2321.93201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595200 UPDECI: Nonbond update at step 595220 UPDECI: Nonbond update at step 595240 UPDECI: Nonbond update at step 595260 UPDECI: Nonbond update at step 595280 DYNA> 595300 1190.60000 -3789.37590 2021.07990 -5810.45580 296.21485 DYNA PROP> 21.38934 -3769.75131 2080.73373 19.62459 2692.15849 DYNA INTERN> 670.38183 978.14828 0.00000 389.66912 299.95715 DYNA EXTERN> -1830.30714 -3757.32386 0.00000 -2560.98118 0.00000 DYNA PRESS> 0.00000 -1794.77233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595300 UPDECI: Nonbond update at step 595320 UPDECI: Nonbond update at step 595340 UPDECI: Nonbond update at step 595360 UPDECI: Nonbond update at step 595380 DYNA> 595400 1190.80000 -3787.92992 2028.22311 -5816.15303 297.26177 DYNA PROP> 21.59863 -3768.92128 2088.85924 19.00864 2679.01246 DYNA INTERN> 664.28742 963.44682 0.00000 395.52653 313.71545 DYNA EXTERN> -1873.80887 -3724.37214 0.00000 -2554.94825 0.00000 DYNA PRESS> 0.00000 -1786.00831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 595400 1190.80000 -3787.92992 2028.22311 -5816.15303 297.26177 DYNA PROP> 21.59863 -3761.80924 2088.85924 26.12068 2679.01246 DYNA INTERN> 664.28742 963.44682 0.00000 395.52653 313.71545 DYNA EXTERN> -1873.80887 -3724.37214 0.00000 -2554.94825 0.00000 DYNA PRESS> 0.00000 -1786.00831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595400 UPDECI: Nonbond update at step 595420 UPDECI: Nonbond update at step 595440 UPDECI: Nonbond update at step 595460 UPDECI: Nonbond update at step 595480 DYNA> 595500 1191.00000 -3788.75355 2063.21212 -5851.96567 302.38985 DYNA PROP> 21.34262 -3767.15007 2122.27979 21.60348 2053.27123 DYNA INTERN> 683.11120 880.73655 0.00000 402.22983 295.63860 DYNA EXTERN> -1848.83990 -3724.89236 0.00000 -2539.94959 0.00000 DYNA PRESS> 0.00000 -1368.84749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595500 UPDECI: Nonbond update at step 595520 UPDECI: Nonbond update at step 595540 UPDECI: Nonbond update at step 595560 UPDECI: Nonbond update at step 595580 DYNA> 595600 1191.20000 -3786.06537 2014.54493 -5800.61031 295.25706 DYNA PROP> 21.82341 -3766.61787 2075.32021 19.44751 3047.62231 DYNA INTERN> 690.72633 954.61786 0.00000 380.21196 291.38473 DYNA EXTERN> -1852.42623 -3735.84829 0.00000 -2529.27668 0.00000 DYNA PRESS> 0.00000 -2031.74821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 595600 1191.20000 -3786.06537 2014.54493 -5800.61031 295.25706 DYNA PROP> 21.82341 -3757.41029 2075.32021 28.65508 3047.62231 DYNA INTERN> 690.72633 954.61786 0.00000 380.21196 291.38473 DYNA EXTERN> -1852.42623 -3735.84829 0.00000 -2529.27668 0.00000 DYNA PRESS> 0.00000 -2031.74821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595600 UPDECI: Nonbond update at step 595620 UPDECI: Nonbond update at step 595640 UPDECI: Nonbond update at step 595660 UPDECI: Nonbond update at step 595680 DYNA> 595700 1191.40000 -3786.57848 2041.41832 -5827.99680 299.19570 DYNA PROP> 21.41827 -3765.12821 2100.60843 21.45027 900.69070 DYNA INTERN> 680.14931 953.38335 0.00000 373.60143 269.00231 DYNA EXTERN> -1851.52790 -3754.62628 0.00000 -2497.97902 0.00000 DYNA PRESS> 0.00000 -600.46047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595700 UPDECI: Nonbond update at step 595720 UPDECI: Nonbond update at step 595740 UPDECI: Nonbond update at step 595760 UPDECI: Nonbond update at step 595780 DYNA> 595800 1191.60000 -3784.97878 2066.75519 -5851.73397 302.90914 DYNA PROP> 21.57039 -3765.27231 2127.42835 19.70647 2827.15829 DYNA INTERN> 688.50780 943.16734 0.00000 390.97013 290.76492 DYNA EXTERN> -1905.86849 -3757.48593 0.00000 -2501.78973 0.00000 DYNA PRESS> 0.00000 -1884.77219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 595800 1191.60000 -3784.97878 2066.75519 -5851.73397 302.90914 DYNA PROP> 21.57039 -3774.53805 2127.42835 10.44073 2827.15829 DYNA INTERN> 688.50780 943.16734 0.00000 390.97013 290.76492 DYNA EXTERN> -1905.86849 -3757.48593 0.00000 -2501.78973 0.00000 DYNA PRESS> 0.00000 -1884.77219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595800 UPDECI: Nonbond update at step 595820 UPDECI: Nonbond update at step 595840 UPDECI: Nonbond update at step 595860 UPDECI: Nonbond update at step 595880 DYNA> 595900 1191.80000 -3785.67832 2056.49121 -5842.16953 301.40482 DYNA PROP> 21.55166 -3765.67684 2117.12945 20.00148 1979.44848 DYNA INTERN> 679.97058 956.88047 0.00000 398.15361 294.11062 DYNA EXTERN> -1901.30004 -3756.42850 0.00000 -2513.55628 0.00000 DYNA PRESS> 0.00000 -1319.63232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 595900 UPDECI: Nonbond update at step 595920 UPDECI: Nonbond update at step 595940 UPDECI: Nonbond update at step 595960 UPDECI: Nonbond update at step 595980 DYNA> 596000 1192.00000 -3784.59888 1982.10989 -5766.70877 290.50330 DYNA PROP> 21.73945 -3765.90651 2043.57402 18.69237 2474.58333 DYNA INTERN> 686.40129 984.63609 0.00000 397.82583 300.00420 DYNA EXTERN> -1894.55304 -3725.03033 0.00000 -2515.99281 0.00000 DYNA PRESS> 0.00000 -1649.72222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1192.00000 -3787.34801 2043.42487 -5830.77289 299.48978 AVER PROP> 21.50627 -3767.35560 2103.41856 19.99241 2076.74196 AVER INTERN> 671.24615 943.45395 0.00000 385.38777 300.67666 AVER EXTERN> -1863.44825 -3735.32675 0.00000 -2532.76241 0.00000 AVER PRESS> 0.00000 -1384.49464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1192.00000 1.95085 25.15334 25.61274 3.68654 FLUC PROP> 0.23183 1.69459 24.56537 1.25896 728.46454 FLUC INTERN> 18.08166 19.43090 0.00000 13.18863 12.92740 FLUC EXTERN> 25.46775 16.64505 0.00000 21.90953 0.00000 FLUC PRESS> 0.00000 485.64302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.12487215E-03 5.12487215E-03 E AT STEP 0 : -3769.9206 -3769.9206 CORR. COEFFICIENT : 0.87302593 0.87302593 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 596000 1192.00000 -3784.59888 1982.10989 -5766.70877 290.50330 DYNA PROP> 21.73945 -3764.42021 2043.57402 20.17867 2474.58333 DYNA INTERN> 686.40129 984.63609 0.00000 397.82583 300.00420 DYNA EXTERN> -1894.55304 -3725.03033 0.00000 -2515.99281 0.00000 DYNA PRESS> 0.00000 -1649.72222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596000 UPDECI: Nonbond update at step 596020 UPDECI: Nonbond update at step 596040 UPDECI: Nonbond update at step 596060 UPDECI: Nonbond update at step 596080 DYNA> 596100 1192.20000 -3788.23660 2046.28296 -5834.51956 299.90867 DYNA PROP> 21.08544 -3765.71801 2104.82090 22.51859 1811.60963 DYNA INTERN> 617.30763 978.01452 0.00000 398.82246 304.70508 DYNA EXTERN> -1864.82996 -3762.81896 0.00000 -2505.72033 0.00000 DYNA PRESS> 0.00000 -1207.73975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596100 UPDECI: Nonbond update at step 596120 UPDECI: Nonbond update at step 596140 UPDECI: Nonbond update at step 596160 UPDECI: Nonbond update at step 596180 DYNA> 596200 1192.40000 -3787.13424 2053.90656 -5841.04081 301.02601 DYNA PROP> 21.54500 -3765.68786 2113.27387 21.44638 2891.98270 DYNA INTERN> 690.65766 932.93635 0.00000 379.09685 309.63322 DYNA EXTERN> -1883.65846 -3756.44894 0.00000 -2513.25748 0.00000 DYNA PRESS> 0.00000 -1927.98847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 596200 1192.40000 -3787.13424 2053.90656 -5841.04081 301.02601 DYNA PROP> 21.54500 -3767.24177 2113.27387 19.89248 2891.98270 DYNA INTERN> 690.65766 932.93635 0.00000 379.09685 309.63322 DYNA EXTERN> -1883.65846 -3756.44894 0.00000 -2513.25748 0.00000 DYNA PRESS> 0.00000 -1927.98847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596200 UPDECI: Nonbond update at step 596220 UPDECI: Nonbond update at step 596240 UPDECI: Nonbond update at step 596260 UPDECI: Nonbond update at step 596280 DYNA> 596300 1192.60000 -3785.76084 2027.83757 -5813.59840 297.20527 DYNA PROP> 21.42703 -3766.86452 2088.34606 18.89632 1371.46101 DYNA INTERN> 677.19818 929.48731 0.00000 398.87808 301.00464 DYNA EXTERN> -1846.72832 -3741.73082 0.00000 -2531.70747 0.00000 DYNA PRESS> 0.00000 -914.30734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596300 UPDECI: Nonbond update at step 596320 UPDECI: Nonbond update at step 596340 UPDECI: Nonbond update at step 596360 UPDECI: Nonbond update at step 596380 DYNA> 596400 1192.80000 -3786.58032 2032.02738 -5818.60770 297.81934 DYNA PROP> 21.25445 -3767.09085 2091.81771 19.48947 2665.34716 DYNA INTERN> 649.46262 970.98051 0.00000 413.55330 284.46988 DYNA EXTERN> -1889.00653 -3696.58041 0.00000 -2551.48707 0.00000 DYNA PRESS> 0.00000 -1776.89810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 596400 1192.80000 -3786.58032 2032.02738 -5818.60770 297.81934 DYNA PROP> 21.25445 -3764.82137 2091.81771 21.75895 2665.34716 DYNA INTERN> 649.46262 970.98051 0.00000 413.55330 284.46988 DYNA EXTERN> -1889.00653 -3696.58041 0.00000 -2551.48707 0.00000 DYNA PRESS> 0.00000 -1776.89810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596400 UPDECI: Nonbond update at step 596420 UPDECI: Nonbond update at step 596440 UPDECI: Nonbond update at step 596460 UPDECI: Nonbond update at step 596480 DYNA> 596500 1193.00000 -3786.00879 2017.35957 -5803.36836 295.66958 DYNA PROP> 21.49090 -3766.95489 2078.36741 19.05390 2773.46584 DYNA INTERN> 694.58754 965.41014 0.00000 397.60063 289.01977 DYNA EXTERN> -1879.98714 -3736.91671 0.00000 -2533.08258 0.00000 DYNA PRESS> 0.00000 -1848.97722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596500 UPDECI: Nonbond update at step 596520 UPDECI: Nonbond update at step 596540 UPDECI: Nonbond update at step 596560 UPDECI: Nonbond update at step 596580 DYNA> 596600 1193.20000 -3785.04047 2034.23421 -5819.27468 298.14278 DYNA PROP> 21.55444 -3766.12107 2095.52048 18.91941 832.43927 DYNA INTERN> 679.40899 912.17236 0.00000 391.59032 318.18485 DYNA EXTERN> -1877.77109 -3721.45603 0.00000 -2521.40409 0.00000 DYNA PRESS> 0.00000 -554.95951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 596600 1193.20000 -3785.04047 2034.23421 -5819.27468 298.14278 DYNA PROP> 21.55444 -3765.52078 2095.52048 19.51969 832.43927 DYNA INTERN> 679.40899 912.17236 0.00000 391.59032 318.18485 DYNA EXTERN> -1877.77109 -3721.45603 0.00000 -2521.40409 0.00000 DYNA PRESS> 0.00000 -554.95951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596600 UPDECI: Nonbond update at step 596620 UPDECI: Nonbond update at step 596640 UPDECI: Nonbond update at step 596660 UPDECI: Nonbond update at step 596680 DYNA> 596700 1193.40000 -3784.42440 2012.33502 -5796.75943 294.93317 DYNA PROP> 21.52610 -3765.25731 2073.56752 19.16710 1965.47578 DYNA INTERN> 684.89224 940.26370 0.00000 383.95077 297.22611 DYNA EXTERN> -1859.79417 -3719.02086 0.00000 -2524.27720 0.00000 DYNA PRESS> 0.00000 -1310.31718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596700 UPDECI: Nonbond update at step 596720 UPDECI: Nonbond update at step 596740 UPDECI: Nonbond update at step 596760 UPDECI: Nonbond update at step 596780 DYNA> 596800 1193.60000 -3786.75532 2045.95331 -5832.70862 299.86036 DYNA PROP> 21.25413 -3766.12160 2104.95054 20.63371 2254.34674 DYNA INTERN> 645.07616 923.36009 0.00000 404.98138 309.67867 DYNA EXTERN> -1855.56526 -3729.87403 0.00000 -2530.36562 0.00000 DYNA PRESS> 0.00000 -1502.89783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 596800 1193.60000 -3786.75532 2045.95331 -5832.70862 299.86036 DYNA PROP> 21.25413 -3763.86438 2104.95054 22.89093 2254.34674 DYNA INTERN> 645.07616 923.36009 0.00000 404.98138 309.67867 DYNA EXTERN> -1855.56526 -3729.87403 0.00000 -2530.36562 0.00000 DYNA PRESS> 0.00000 -1502.89783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596800 UPDECI: Nonbond update at step 596820 UPDECI: Nonbond update at step 596840 UPDECI: Nonbond update at step 596860 UPDECI: Nonbond update at step 596880 DYNA> 596900 1193.80000 -3786.61836 2054.50231 -5841.12068 301.11332 DYNA PROP> 21.57968 -3767.44320 2114.35565 19.17516 2390.68859 DYNA INTERN> 698.72688 915.64734 0.00000 384.83540 296.72216 DYNA EXTERN> -1862.93048 -3726.31064 0.00000 -2547.81133 0.00000 DYNA PRESS> 0.00000 -1593.79240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 596900 UPDECI: Nonbond update at step 596920 UPDECI: Nonbond update at step 596940 UPDECI: Nonbond update at step 596960 UPDECI: Nonbond update at step 596980 DYNA> 597000 1194.00000 -3788.66930 2047.48072 -5836.15002 300.08422 DYNA PROP> 21.31689 -3767.91921 2105.87052 20.75009 1363.06341 DYNA INTERN> 671.97118 919.80752 0.00000 399.00069 313.65328 DYNA EXTERN> -1861.96974 -3730.30774 0.00000 -2548.30521 0.00000 DYNA PRESS> 0.00000 -908.70894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1194.00000 -3786.40578 2034.07236 -5820.47814 298.11905 AVER PROP> 21.45628 -3766.42618 2094.00543 19.97960 2118.86456 AVER INTERN> 673.30084 937.76060 0.00000 391.22149 300.44992 AVER EXTERN> -1862.87280 -3731.13144 0.00000 -2529.20675 0.00000 AVER PRESS> 0.00000 -1412.57637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1194.00000 1.28321 26.61467 27.13597 3.90072 FLUC PROP> 0.22815 0.78967 26.12601 1.20296 729.04504 FLUC INTERN> 17.42110 19.15418 0.00000 14.01865 11.00642 FLUC EXTERN> 20.02046 14.88451 0.00000 13.07000 0.00000 FLUC PRESS> 0.00000 486.03003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38715080E-03 -1.38715080E-03 E AT STEP 0 : -3765.7319 -3765.7319 CORR. COEFFICIENT : -0.50709042 -0.50709042 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 597000 1194.00000 -3788.66930 2047.48072 -5836.15002 300.08422 DYNA PROP> 21.31689 -3770.92830 2105.87052 17.74100 1363.06341 DYNA INTERN> 671.97118 919.80752 0.00000 399.00069 313.65328 DYNA EXTERN> -1861.96974 -3730.30774 0.00000 -2548.30521 0.00000 DYNA PRESS> 0.00000 -908.70894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597000 UPDECI: Nonbond update at step 597020 UPDECI: Nonbond update at step 597040 UPDECI: Nonbond update at step 597060 UPDECI: Nonbond update at step 597080 DYNA> 597100 1194.20000 -3787.69432 2067.45547 -5855.14978 303.01177 DYNA PROP> 21.42981 -3767.30217 2126.65853 20.39214 2079.74438 DYNA INTERN> 680.75071 912.70670 0.00000 388.58490 279.52267 DYNA EXTERN> -1836.51318 -3721.87244 0.00000 -2558.32914 0.00000 DYNA PRESS> 0.00000 -1386.49625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597100 UPDECI: Nonbond update at step 597120 UPDECI: Nonbond update at step 597140 UPDECI: Nonbond update at step 597160 UPDECI: Nonbond update at step 597180 DYNA> 597200 1194.40000 -3786.23455 2004.43363 -5790.66818 293.77512 DYNA PROP> 21.32371 -3766.38871 2064.45785 19.84585 3135.38854 DYNA INTERN> 664.13842 965.15166 0.00000 386.44446 283.88236 DYNA EXTERN> -1822.10455 -3711.68883 0.00000 -2556.49170 0.00000 DYNA PRESS> 0.00000 -2090.25903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 597200 1194.40000 -3786.23455 2004.43363 -5790.66818 293.77512 DYNA PROP> 21.32371 -3770.98450 2064.45785 15.25005 3135.38854 DYNA INTERN> 664.13842 965.15166 0.00000 386.44446 283.88236 DYNA EXTERN> -1822.10455 -3711.68883 0.00000 -2556.49170 0.00000 DYNA PRESS> 0.00000 -2090.25903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597200 UPDECI: Nonbond update at step 597220 UPDECI: Nonbond update at step 597240 UPDECI: Nonbond update at step 597260 UPDECI: Nonbond update at step 597280 DYNA> 597300 1194.60000 -3786.49212 2043.76331 -5830.25543 299.53939 DYNA PROP> 21.18145 -3765.75264 2102.41264 20.73948 999.33858 DYNA INTERN> 653.60185 934.29898 0.00000 387.79474 308.26358 DYNA EXTERN> -1847.26716 -3711.10194 0.00000 -2555.84547 0.00000 DYNA PRESS> 0.00000 -666.22572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597300 UPDECI: Nonbond update at step 597320 UPDECI: Nonbond update at step 597340 UPDECI: Nonbond update at step 597360 UPDECI: Nonbond update at step 597380 DYNA> 597400 1194.80000 -3785.19416 2028.14874 -5813.34290 297.25087 DYNA PROP> 21.74815 -3766.49902 2088.98240 18.69514 1972.73948 DYNA INTERN> 667.70453 946.05595 0.00000 370.71573 309.87751 DYNA EXTERN> -1843.68273 -3714.13963 0.00000 -2549.87427 0.00000 DYNA PRESS> 0.00000 -1315.15965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 597400 1194.80000 -3785.19416 2028.14874 -5813.34290 297.25087 DYNA PROP> 21.74815 -3768.31900 2088.98240 16.87516 1972.73948 DYNA INTERN> 667.70453 946.05595 0.00000 370.71573 309.87751 DYNA EXTERN> -1843.68273 -3714.13963 0.00000 -2549.87427 0.00000 DYNA PRESS> 0.00000 -1315.15965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597400 UPDECI: Nonbond update at step 597420 UPDECI: Nonbond update at step 597440 UPDECI: Nonbond update at step 597460 UPDECI: Nonbond update at step 597480 DYNA> 597500 1195.00000 -3787.72848 2039.84853 -5827.57701 298.96563 DYNA PROP> 21.24893 -3766.20109 2097.95255 21.52738 2458.42007 DYNA INTERN> 655.83460 927.23681 0.00000 397.74891 305.90826 DYNA EXTERN> -1838.33045 -3720.02951 0.00000 -2555.94563 0.00000 DYNA PRESS> 0.00000 -1638.94672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597500 UPDECI: Nonbond update at step 597520 UPDECI: Nonbond update at step 597540 UPDECI: Nonbond update at step 597560 UPDECI: Nonbond update at step 597580 DYNA> 597600 1195.20000 -3785.85485 2002.38703 -5788.24188 293.47517 DYNA PROP> 21.78174 -3767.20233 2063.42506 18.65252 371.18117 DYNA INTERN> 664.30496 932.64279 0.00000 355.63388 310.50562 DYNA EXTERN> -1788.75653 -3709.98396 0.00000 -2552.58862 0.00000 DYNA PRESS> 0.00000 -247.45411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 597600 1195.20000 -3785.85485 2002.38703 -5788.24188 293.47517 DYNA PROP> 21.78174 -3759.53895 2063.42506 26.31590 371.18117 DYNA INTERN> 664.30496 932.64279 0.00000 355.63388 310.50562 DYNA EXTERN> -1788.75653 -3709.98396 0.00000 -2552.58862 0.00000 DYNA PRESS> 0.00000 -247.45411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597600 UPDECI: Nonbond update at step 597620 UPDECI: Nonbond update at step 597640 UPDECI: Nonbond update at step 597660 UPDECI: Nonbond update at step 597680 DYNA> 597700 1195.40000 -3787.18196 2043.33337 -5830.51533 299.47637 DYNA PROP> 21.37561 -3767.58235 2102.38561 19.59961 2657.58988 DYNA INTERN> 672.86598 932.03141 0.00000 384.39526 297.49617 DYNA EXTERN> -1864.53799 -3677.00204 0.00000 -2575.76412 0.00000 DYNA PRESS> 0.00000 -1771.72659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597700 UPDECI: Nonbond update at step 597720 UPDECI: Nonbond update at step 597740 UPDECI: Nonbond update at step 597760 UPDECI: Nonbond update at step 597780 DYNA> 597800 1195.60000 -3786.37924 2007.85940 -5794.23865 294.27721 DYNA PROP> 21.47333 -3766.42451 2067.23063 19.95473 565.47721 DYNA INTERN> 661.52065 942.10816 0.00000 384.83440 294.78097 DYNA EXTERN> -1807.39760 -3729.51044 0.00000 -2540.57478 0.00000 DYNA PRESS> 0.00000 -376.98481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 597800 1195.60000 -3786.37924 2007.85940 -5794.23865 294.27721 DYNA PROP> 21.47333 -3768.71478 2067.23063 17.66446 565.47721 DYNA INTERN> 661.52065 942.10816 0.00000 384.83440 294.78097 DYNA EXTERN> -1807.39760 -3729.51044 0.00000 -2540.57478 0.00000 DYNA PRESS> 0.00000 -376.98481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597800 UPDECI: Nonbond update at step 597820 UPDECI: Nonbond update at step 597840 UPDECI: Nonbond update at step 597860 UPDECI: Nonbond update at step 597880 DYNA> 597900 1195.80000 -3786.02495 2058.24870 -5844.27364 301.66240 DYNA PROP> 21.51073 -3766.13694 2117.55040 19.88801 2490.08011 DYNA INTERN> 687.33668 924.68576 0.00000 359.55503 304.97476 DYNA EXTERN> -1832.44471 -3743.10592 0.00000 -2545.27523 0.00000 DYNA PRESS> 0.00000 -1660.05341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 597900 UPDECI: Nonbond update at step 597920 UPDECI: Nonbond update at step 597940 UPDECI: Nonbond update at step 597960 UPDECI: Nonbond update at step 597980 DYNA> 598000 1196.00000 -3783.20678 2012.19759 -5795.40437 294.91303 DYNA PROP> 21.77695 -3764.64763 2073.18924 18.55915 2447.88134 DYNA INTERN> 684.73590 967.66692 0.00000 390.57544 310.96010 DYNA EXTERN> -1880.03806 -3734.52507 0.00000 -2534.77960 0.00000 DYNA PRESS> 0.00000 -1631.92089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1196.00000 -3786.43404 2030.18056 -5816.61460 297.54866 AVER PROP> 21.47018 -3766.56839 2089.78596 19.86565 2171.62996 AVER INTERN> 673.97628 938.53056 0.00000 381.18448 302.60723 AVER EXTERN> -1836.43732 -3722.13369 0.00000 -2554.34215 0.00000 AVER PRESS> 0.00000 -1447.75331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1196.00000 1.33014 25.57464 26.26465 3.74829 FLUC PROP> 0.22781 0.67659 24.90403 1.27939 834.22607 FLUC INTERN> 18.13505 20.81804 0.00000 11.41432 12.96045 FLUC EXTERN> 20.63110 19.99671 0.00000 8.68606 0.00000 FLUC PRESS> 0.00000 556.15072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.04254521E-04 8.04254521E-04 E AT STEP 0 : -3766.9709 -3766.9709 CORR. COEFFICIENT : 0.34314302 0.34314302 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 598000 1196.00000 -3783.20678 2012.19759 -5795.40437 294.91303 DYNA PROP> 21.77695 -3764.97641 2073.18924 18.23037 2447.88134 DYNA INTERN> 684.73590 967.66692 0.00000 390.57544 310.96010 DYNA EXTERN> -1880.03806 -3734.52507 0.00000 -2534.77960 0.00000 DYNA PRESS> 0.00000 -1631.92089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598000 UPDECI: Nonbond update at step 598020 UPDECI: Nonbond update at step 598040 UPDECI: Nonbond update at step 598060 UPDECI: Nonbond update at step 598080 DYNA> 598100 1196.20000 -3784.03361 2022.27532 -5806.30894 296.39005 DYNA PROP> 21.24983 -3763.55817 2081.16408 20.47545 1184.87889 DYNA INTERN> 639.92040 983.90311 0.00000 380.09705 312.24319 DYNA EXTERN> -1889.57387 -3712.21567 0.00000 -2520.68315 0.00000 DYNA PRESS> 0.00000 -789.91926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598100 UPDECI: Nonbond update at step 598120 UPDECI: Nonbond update at step 598140 UPDECI: Nonbond update at step 598160 UPDECI: Nonbond update at step 598180 DYNA> 598200 1196.40000 -3781.66692 2013.87025 -5795.53718 295.15818 DYNA PROP> 21.85568 -3763.69711 2074.99180 17.96981 2427.69554 DYNA INTERN> 711.93317 948.35978 0.00000 423.80212 291.08364 DYNA EXTERN> -1918.91166 -3733.58020 0.00000 -2518.22403 0.00000 DYNA PRESS> 0.00000 -1618.46369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 598200 1196.40000 -3781.66692 2013.87025 -5795.53718 295.15818 DYNA PROP> 21.85568 -3761.01628 2074.99180 20.65064 2427.69554 DYNA INTERN> 711.93317 948.35978 0.00000 423.80212 291.08364 DYNA EXTERN> -1918.91166 -3733.58020 0.00000 -2518.22403 0.00000 DYNA PRESS> 0.00000 -1618.46369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598200 UPDECI: Nonbond update at step 598220 UPDECI: Nonbond update at step 598240 UPDECI: Nonbond update at step 598260 UPDECI: Nonbond update at step 598280 DYNA> 598300 1196.60000 -3782.61116 2047.29492 -5829.90608 300.05699 DYNA PROP> 21.31589 -3762.69920 2106.21204 19.91196 1502.12650 DYNA INTERN> 669.09071 940.68324 0.00000 382.48091 273.68423 DYNA EXTERN> -1851.80688 -3736.92495 0.00000 -2507.11334 0.00000 DYNA PRESS> 0.00000 -1001.41766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598300 UPDECI: Nonbond update at step 598320 UPDECI: Nonbond update at step 598340 UPDECI: Nonbond update at step 598360 UPDECI: Nonbond update at step 598380 DYNA> 598400 1196.80000 -3782.24060 2017.23197 -5799.47257 295.65088 DYNA PROP> 21.62200 -3762.58443 2076.74731 19.65617 2078.35077 DYNA INTERN> 690.17456 927.29417 0.00000 414.18335 321.77537 DYNA EXTERN> -1876.69011 -3779.03643 0.00000 -2497.17348 0.00000 DYNA PRESS> 0.00000 -1385.56718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 598400 1196.80000 -3782.24060 2017.23197 -5799.47257 295.65088 DYNA PROP> 21.62200 -3769.02146 2076.74731 13.21915 2078.35077 DYNA INTERN> 690.17456 927.29417 0.00000 414.18335 321.77537 DYNA EXTERN> -1876.69011 -3779.03643 0.00000 -2497.17348 0.00000 DYNA PRESS> 0.00000 -1385.56718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598400 UPDECI: Nonbond update at step 598420 UPDECI: Nonbond update at step 598440 UPDECI: Nonbond update at step 598460 UPDECI: Nonbond update at step 598480 DYNA> 598500 1197.00000 -3782.40519 2032.97774 -5815.38293 297.95862 DYNA PROP> 21.68444 -3764.04882 2093.51623 18.35637 2146.65055 DYNA INTERN> 676.98079 947.71777 0.00000 370.42914 316.96741 DYNA EXTERN> -1860.08434 -3746.95152 0.00000 -2520.44218 0.00000 DYNA PRESS> 0.00000 -1431.10036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598500 UPDECI: Nonbond update at step 598520 UPDECI: Nonbond update at step 598540 UPDECI: Nonbond update at step 598560 UPDECI: Nonbond update at step 598580 DYNA> 598600 1197.20000 -3784.17681 2047.14681 -5831.32362 300.03528 DYNA PROP> 21.43495 -3764.64340 2106.78976 19.53342 1984.21255 DYNA INTERN> 676.13528 955.27861 0.00000 387.95301 296.85698 DYNA EXTERN> -1881.76542 -3733.74840 0.00000 -2532.03369 0.00000 DYNA PRESS> 0.00000 -1322.80837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 598600 1197.20000 -3784.17681 2047.14681 -5831.32362 300.03528 DYNA PROP> 21.43495 -3758.95896 2106.78976 25.21786 1984.21255 DYNA INTERN> 676.13528 955.27861 0.00000 387.95301 296.85698 DYNA EXTERN> -1881.76542 -3733.74840 0.00000 -2532.03369 0.00000 DYNA PRESS> 0.00000 -1322.80837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598600 UPDECI: Nonbond update at step 598620 UPDECI: Nonbond update at step 598640 UPDECI: Nonbond update at step 598660 UPDECI: Nonbond update at step 598680 DYNA> 598700 1197.40000 -3786.07967 2048.02084 -5834.10052 300.16338 DYNA PROP> 21.30670 -3765.43408 2106.96778 20.64559 3153.25400 DYNA INTERN> 686.27737 927.86278 0.00000 374.15237 291.22758 DYNA EXTERN> -1875.47250 -3687.01672 0.00000 -2551.13141 0.00000 DYNA PRESS> 0.00000 -2102.16933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598700 UPDECI: Nonbond update at step 598720 UPDECI: Nonbond update at step 598740 UPDECI: Nonbond update at step 598760 UPDECI: Nonbond update at step 598780 DYNA> 598800 1197.60000 -3785.38101 2044.70305 -5830.08406 299.67712 DYNA PROP> 21.28818 -3765.43548 2104.62181 19.94552 1657.08976 DYNA INTERN> 649.49190 977.16592 0.00000 370.87329 312.66550 DYNA EXTERN> -1853.80870 -3733.10179 0.00000 -2553.37018 0.00000 DYNA PRESS> 0.00000 -1104.72650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 598800 1197.60000 -3785.38101 2044.70305 -5830.08406 299.67712 DYNA PROP> 21.28818 -3760.56137 2104.62181 24.81964 1657.08976 DYNA INTERN> 649.49190 977.16592 0.00000 370.87329 312.66550 DYNA EXTERN> -1853.80870 -3733.10179 0.00000 -2553.37018 0.00000 DYNA PRESS> 0.00000 -1104.72650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598800 UPDECI: Nonbond update at step 598820 UPDECI: Nonbond update at step 598840 UPDECI: Nonbond update at step 598860 UPDECI: Nonbond update at step 598880 DYNA> 598900 1197.80000 -3784.26545 2047.73495 -5832.00040 300.12148 DYNA PROP> 21.45941 -3765.02969 2107.75113 19.23576 2216.54967 DYNA INTERN> 653.54101 925.70129 0.00000 366.65644 314.29381 DYNA EXTERN> -1804.44827 -3736.71764 0.00000 -2551.02705 0.00000 DYNA PRESS> 0.00000 -1477.69978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 598900 UPDECI: Nonbond update at step 598920 UPDECI: Nonbond update at step 598940 UPDECI: Nonbond update at step 598960 UPDECI: Nonbond update at step 598980 DYNA> 599000 1198.00000 -3783.84632 2061.73498 -5845.58130 302.17336 DYNA PROP> 21.05498 -3763.63224 2120.17117 20.21408 2218.70289 DYNA INTERN> 661.62147 917.67595 0.00000 371.45631 299.70264 DYNA EXTERN> -1859.89601 -3692.64455 0.00000 -2543.49711 0.00000 DYNA PRESS> 0.00000 -1479.13526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1198.00000 -3783.77377 2043.92840 -5827.70217 299.56358 AVER PROP> 21.45016 -3763.93580 2103.43712 19.83797 2075.95999 AVER INTERN> 676.48603 935.76150 0.00000 383.12492 302.49730 AVER EXTERN> -1865.34195 -3731.57873 0.00000 -2528.65126 0.00000 AVER PRESS> 0.00000 -1383.97333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1198.00000 1.68225 25.05039 25.73316 3.67145 FLUC PROP> 0.25749 1.11923 24.25945 1.36362 747.80952 FLUC INTERN> 19.39446 20.17093 0.00000 12.93777 12.42793 FLUC EXTERN> 24.53671 22.90240 0.00000 18.00650 0.00000 FLUC PRESS> 0.00000 498.53968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.26671246E-03 -2.26671246E-03 E AT STEP 0 : -3762.8013 -3762.8013 CORR. COEFFICIENT : -0.58463668 -0.58463668 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 599000 1198.00000 -3783.84632 2061.73498 -5845.58130 302.17336 DYNA PROP> 21.05498 -3764.46214 2120.17117 19.38418 2218.70289 DYNA INTERN> 661.62147 917.67595 0.00000 371.45631 299.70264 DYNA EXTERN> -1859.89601 -3692.64455 0.00000 -2543.49711 0.00000 DYNA PRESS> 0.00000 -1479.13526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599000 UPDECI: Nonbond update at step 599020 UPDECI: Nonbond update at step 599040 UPDECI: Nonbond update at step 599060 UPDECI: Nonbond update at step 599080 DYNA> 599100 1198.20000 -3781.67914 2049.74558 -5831.42473 300.41616 DYNA PROP> 21.43309 -3762.75854 2108.95967 18.92061 2517.73299 DYNA INTERN> 658.48085 945.31841 0.00000 380.90598 299.81775 DYNA EXTERN> -1861.30848 -3718.80361 0.00000 -2535.83563 0.00000 DYNA PRESS> 0.00000 -1678.48866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599100 UPDECI: Nonbond update at step 599120 UPDECI: Nonbond update at step 599140 UPDECI: Nonbond update at step 599160 UPDECI: Nonbond update at step 599180 DYNA> 599200 1198.40000 -3781.43540 2045.59403 -5827.02943 299.80770 DYNA PROP> 21.37309 -3761.62954 2104.80236 19.80586 1307.14061 DYNA INTERN> 688.34527 930.82619 0.00000 383.26994 308.53189 DYNA EXTERN> -1856.28939 -3757.96703 0.00000 -2523.74631 0.00000 DYNA PRESS> 0.00000 -871.42707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 599200 1198.40000 -3781.43540 2045.59403 -5827.02943 299.80770 DYNA PROP> 21.37309 -3756.91419 2104.80236 24.52121 1307.14061 DYNA INTERN> 688.34527 930.82619 0.00000 383.26994 308.53189 DYNA EXTERN> -1856.28939 -3757.96703 0.00000 -2523.74631 0.00000 DYNA PRESS> 0.00000 -871.42707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599200 UPDECI: Nonbond update at step 599220 UPDECI: Nonbond update at step 599240 UPDECI: Nonbond update at step 599260 UPDECI: Nonbond update at step 599280 DYNA> 599300 1198.60000 -3781.52945 2025.69939 -5807.22884 296.89189 DYNA PROP> 21.67697 -3762.66521 2085.79576 18.86424 2106.24782 DYNA INTERN> 697.05053 920.65551 0.00000 387.84162 289.11490 DYNA EXTERN> -1890.90339 -3687.51846 0.00000 -2523.46955 0.00000 DYNA PRESS> 0.00000 -1404.16522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599300 UPDECI: Nonbond update at step 599320 UPDECI: Nonbond update at step 599340 UPDECI: Nonbond update at step 599360 UPDECI: Nonbond update at step 599380 DYNA> 599400 1198.80000 -3780.51978 2001.78134 -5782.30112 293.38640 DYNA PROP> 21.73630 -3762.21292 2062.38744 18.30686 1305.68958 DYNA INTERN> 682.12588 951.28964 0.00000 355.46334 302.22896 DYNA EXTERN> -1882.96887 -3667.65517 0.00000 -2522.78490 0.00000 DYNA PRESS> 0.00000 -870.45972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 599400 1198.80000 -3780.51978 2001.78134 -5782.30112 293.38640 DYNA PROP> 21.73630 -3760.25354 2062.38744 20.26623 1305.68958 DYNA INTERN> 682.12588 951.28964 0.00000 355.46334 302.22896 DYNA EXTERN> -1882.96887 -3667.65517 0.00000 -2522.78490 0.00000 DYNA PRESS> 0.00000 -870.45972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599400 UPDECI: Nonbond update at step 599420 UPDECI: Nonbond update at step 599440 UPDECI: Nonbond update at step 599460 UPDECI: Nonbond update at step 599480 DYNA> 599500 1199.00000 -3781.91925 2030.93124 -5812.85049 297.65868 DYNA PROP> 21.28581 -3761.60544 2090.15355 20.31380 890.87097 DYNA INTERN> 653.98634 952.94165 0.00000 374.66556 313.01126 DYNA EXTERN> -1881.71620 -3714.25882 0.00000 -2511.48026 0.00000 DYNA PRESS> 0.00000 -593.91398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599500 UPDECI: Nonbond update at step 599520 UPDECI: Nonbond update at step 599540 UPDECI: Nonbond update at step 599560 UPDECI: Nonbond update at step 599580 DYNA> 599600 1199.20000 -3780.33875 2056.95632 -5837.29507 301.47299 DYNA PROP> 21.73924 -3762.75513 2118.15390 17.58362 2287.76787 DYNA INTERN> 679.08075 934.35725 0.00000 379.01949 308.65529 DYNA EXTERN> -1908.09077 -3703.26495 0.00000 -2527.05213 0.00000 DYNA PRESS> 0.00000 -1525.17858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 599600 1199.20000 -3780.33875 2056.95632 -5837.29507 301.47299 DYNA PROP> 21.73924 -3764.51449 2118.15390 15.82426 2287.76787 DYNA INTERN> 679.08075 934.35725 0.00000 379.01949 308.65529 DYNA EXTERN> -1908.09077 -3703.26495 0.00000 -2527.05213 0.00000 DYNA PRESS> 0.00000 -1525.17858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599600 UPDECI: Nonbond update at step 599620 UPDECI: Nonbond update at step 599640 UPDECI: Nonbond update at step 599660 UPDECI: Nonbond update at step 599680 DYNA> 599700 1199.40000 -3782.51136 2043.38606 -5825.89742 299.48409 DYNA PROP> 21.24619 -3762.27352 2102.02486 20.23785 1750.34412 DYNA INTERN> 673.22858 910.65866 0.00000 390.19686 314.74908 DYNA EXTERN> -1869.81144 -3725.42291 0.00000 -2519.49626 0.00000 DYNA PRESS> 0.00000 -1166.89608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599700 UPDECI: Nonbond update at step 599720 UPDECI: Nonbond update at step 599740 UPDECI: Nonbond update at step 599760 UPDECI: Nonbond update at step 599780 DYNA> 599800 1199.60000 -3782.50587 2066.35507 -5848.86095 302.85049 DYNA PROP> 21.28667 -3762.10202 2124.87663 20.40385 2414.99147 DYNA INTERN> 672.74514 958.38440 0.00000 371.89862 284.40373 DYNA EXTERN> -1893.74383 -3729.59381 0.00000 -2512.95519 0.00000 DYNA PRESS> 0.00000 -1609.99431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 599800 1199.60000 -3782.50587 2066.35507 -5848.86095 302.85049 DYNA PROP> 21.28667 -3763.69027 2124.87663 18.81560 2414.99147 DYNA INTERN> 672.74514 958.38440 0.00000 371.89862 284.40373 DYNA EXTERN> -1893.74383 -3729.59381 0.00000 -2512.95519 0.00000 DYNA PRESS> 0.00000 -1609.99431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599800 UPDECI: Nonbond update at step 599820 UPDECI: Nonbond update at step 599840 UPDECI: Nonbond update at step 599860 UPDECI: Nonbond update at step 599880 DYNA> 599900 1199.80000 -3779.30412 2051.91495 -5831.21907 300.73411 DYNA PROP> 21.52689 -3762.38425 2113.07832 16.91987 1169.27556 DYNA INTERN> 678.43163 951.85327 0.00000 381.23711 299.00405 DYNA EXTERN> -1875.90144 -3754.40716 0.00000 -2511.43653 0.00000 DYNA PRESS> 0.00000 -779.51704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 599900 UPDECI: Nonbond update at step 599920 UPDECI: Nonbond update at step 599940 UPDECI: Nonbond update at step 599960 UPDECI: Nonbond update at step 599980 DYNA> 600000 1200.00000 -3781.55037 2057.18770 -5838.73807 301.50690 DYNA PROP> 21.05112 -3762.25186 2115.51189 19.29850 1158.32316 DYNA INTERN> 649.23234 956.84820 0.00000 397.68702 312.45085 DYNA EXTERN> -1893.92212 -3746.46134 0.00000 -2514.57302 0.00000 DYNA PRESS> 0.00000 -772.21544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1200.00000 -3781.91194 2047.36168 -5829.27361 300.06677 AVER PROP> 21.38890 -3762.18743 2106.52766 19.72451 1979.33565 AVER INTERN> 673.95357 938.89198 0.00000 382.80754 302.07928 AVER EXTERN> -1880.83788 -3723.64934 0.00000 -2522.51876 0.00000 AVER PRESS> 0.00000 -1319.55710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1200.00000 1.31853 25.57172 26.28038 3.74786 FLUC PROP> 0.26062 0.49915 24.82096 1.36028 760.11321 FLUC INTERN> 18.07846 21.71736 0.00000 13.86031 10.83200 FLUC EXTERN> 20.69660 22.89235 0.00000 9.70655 0.00000 FLUC PRESS> 0.00000 506.74214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.80517821E-04 5.80517821E-04 E AT STEP 0 : -3762.4780 -3762.4780 CORR. COEFFICIENT : 0.33573309 0.33573309 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 600000 1200.00000 -3781.55037 2057.18770 -5838.73807 301.50690 DYNA PROP> 21.05112 -3752.48499 2115.51189 29.06538 1158.32316 DYNA INTERN> 649.23234 956.84820 0.00000 397.68702 312.45085 DYNA EXTERN> -1893.92212 -3746.46134 0.00000 -2514.57302 0.00000 DYNA PRESS> 0.00000 -772.21544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600000 UPDECI: Nonbond update at step 600020 UPDECI: Nonbond update at step 600040 UPDECI: Nonbond update at step 600060 UPDECI: Nonbond update at step 600080 DYNA> 600100 1200.20000 -3782.75872 2018.86791 -5801.62663 295.89065 DYNA PROP> 21.23160 -3762.60780 2077.14411 20.15092 3347.33951 DYNA INTERN> 689.73814 980.70570 0.00000 383.11781 304.72622 DYNA EXTERN> -1892.35338 -3732.75283 0.00000 -2534.80829 0.00000 DYNA PRESS> 0.00000 -2231.55967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600100 UPDECI: Nonbond update at step 600120 UPDECI: Nonbond update at step 600140 UPDECI: Nonbond update at step 600160 UPDECI: Nonbond update at step 600180 DYNA> 600200 1200.40000 -3781.96309 2002.28173 -5784.24483 293.45974 DYNA PROP> 21.27014 -3763.41133 2061.46986 18.55176 1425.79498 DYNA INTERN> 663.60302 947.08588 0.00000 407.02800 321.88601 DYNA EXTERN> -1844.53112 -3731.15220 0.00000 -2548.16441 0.00000 DYNA PRESS> 0.00000 -950.52999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 600200 1200.40000 -3781.96309 2002.28173 -5784.24483 293.45974 DYNA PROP> 21.27014 -3760.05052 2061.46986 21.91257 1425.79498 DYNA INTERN> 663.60302 947.08588 0.00000 407.02800 321.88601 DYNA EXTERN> -1844.53112 -3731.15220 0.00000 -2548.16441 0.00000 DYNA PRESS> 0.00000 -950.52999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600200 UPDECI: Nonbond update at step 600220 UPDECI: Nonbond update at step 600240 UPDECI: Nonbond update at step 600260 UPDECI: Nonbond update at step 600280 DYNA> 600300 1200.60000 -3781.21684 2044.26858 -5825.48542 299.61344 DYNA PROP> 21.16317 -3762.49075 2104.07065 18.72609 2002.17228 DYNA INTERN> 666.98118 978.31958 0.00000 373.39952 298.46019 DYNA EXTERN> -1873.19468 -3723.06749 0.00000 -2546.38371 0.00000 DYNA PRESS> 0.00000 -1334.78152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600300 UPDECI: Nonbond update at step 600320 UPDECI: Nonbond update at step 600340 UPDECI: Nonbond update at step 600360 UPDECI: Nonbond update at step 600380 DYNA> 600400 1200.80000 -3780.99690 2026.01290 -5807.00980 296.93784 DYNA PROP> 21.42443 -3762.42793 2085.70709 18.56897 3229.36612 DYNA INTERN> 683.63890 956.52976 0.00000 371.89847 296.58072 DYNA EXTERN> -1874.26337 -3693.14827 0.00000 -2548.24602 0.00000 DYNA PRESS> 0.00000 -2152.91075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 600400 1200.80000 -3780.99690 2026.01290 -5807.00980 296.93784 DYNA PROP> 21.42443 -3761.19293 2085.70709 19.80397 3229.36612 DYNA INTERN> 683.63890 956.52976 0.00000 371.89847 296.58072 DYNA EXTERN> -1874.26337 -3693.14827 0.00000 -2548.24602 0.00000 DYNA PRESS> 0.00000 -2152.91075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600400 UPDECI: Nonbond update at step 600420 UPDECI: Nonbond update at step 600440 UPDECI: Nonbond update at step 600460 UPDECI: Nonbond update at step 600480 DYNA> 600500 1201.00000 -3780.20897 2039.92825 -5820.13722 298.97731 DYNA PROP> 21.32701 -3761.76372 2100.01759 18.44525 1475.40103 DYNA INTERN> 657.39400 984.67761 0.00000 363.86048 329.75816 DYNA EXTERN> -1864.43546 -3761.48429 0.00000 -2529.90772 0.00000 DYNA PRESS> 0.00000 -983.60068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600500 UPDECI: Nonbond update at step 600520 UPDECI: Nonbond update at step 600540 UPDECI: Nonbond update at step 600560 UPDECI: Nonbond update at step 600580 DYNA> 600600 1201.20000 -3782.19833 2066.55260 -5848.75093 302.87945 DYNA PROP> 20.93405 -3760.49414 2124.20301 21.70419 2630.73403 DYNA INTERN> 681.43942 939.47672 0.00000 358.17209 305.10530 DYNA EXTERN> -1867.26599 -3744.33043 0.00000 -2521.34804 0.00000 DYNA PRESS> 0.00000 -1753.82268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 600600 1201.20000 -3782.19833 2066.55260 -5848.75093 302.87945 DYNA PROP> 20.93405 -3764.06278 2124.20301 18.13555 2630.73403 DYNA INTERN> 681.43942 939.47672 0.00000 358.17209 305.10530 DYNA EXTERN> -1867.26599 -3744.33043 0.00000 -2521.34804 0.00000 DYNA PRESS> 0.00000 -1753.82268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600600 UPDECI: Nonbond update at step 600620 UPDECI: Nonbond update at step 600640 UPDECI: Nonbond update at step 600660 UPDECI: Nonbond update at step 600680 DYNA> 600700 1201.40000 -3779.01329 2037.74827 -5816.76155 298.65781 DYNA PROP> 21.27111 -3760.34568 2097.93748 18.66761 3280.54536 DYNA INTERN> 676.08329 983.31471 0.00000 369.31187 327.88468 DYNA EXTERN> -1899.42335 -3754.48718 0.00000 -2519.44559 0.00000 DYNA PRESS> 0.00000 -2187.03024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600700 UPDECI: Nonbond update at step 600720 UPDECI: Nonbond update at step 600740 UPDECI: Nonbond update at step 600760 UPDECI: Nonbond update at step 600780 DYNA> 600800 1201.60000 -3777.92486 2015.43108 -5793.35593 295.38694 DYNA PROP> 21.81595 -3760.68313 2077.72151 17.24172 2501.21077 DYNA INTERN> 682.80785 963.49766 0.00000 377.63166 314.46701 DYNA EXTERN> -1884.60281 -3725.53283 0.00000 -2521.62447 0.00000 DYNA PRESS> 0.00000 -1667.47385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 600800 1201.60000 -3777.92486 2015.43108 -5793.35593 295.38694 DYNA PROP> 21.81595 -3758.55927 2077.72151 19.36558 2501.21077 DYNA INTERN> 682.80785 963.49766 0.00000 377.63166 314.46701 DYNA EXTERN> -1884.60281 -3725.53283 0.00000 -2521.62447 0.00000 DYNA PRESS> 0.00000 -1667.47385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600800 UPDECI: Nonbond update at step 600820 UPDECI: Nonbond update at step 600840 UPDECI: Nonbond update at step 600860 UPDECI: Nonbond update at step 600880 DYNA> 600900 1201.80000 -3779.43332 2046.58123 -5826.01455 299.95239 DYNA PROP> 21.52534 -3760.72044 2106.97279 18.71288 1601.72806 DYNA INTERN> 691.24718 918.09891 0.00000 390.51072 293.36866 DYNA EXTERN> -1857.01306 -3743.87528 0.00000 -2518.35167 0.00000 DYNA PRESS> 0.00000 -1067.81871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600900 UPDECI: Nonbond update at step 600920 UPDECI: Nonbond update at step 600940 UPDECI: Nonbond update at step 600960 UPDECI: Nonbond update at step 600980 DYNA> 601000 1202.00000 -3778.51251 2052.92345 -5831.43595 300.88192 DYNA PROP> 21.44921 -3759.81880 2113.18693 18.69371 1760.81648 DYNA INTERN> 682.87228 936.10661 0.00000 368.21551 309.34004 DYNA EXTERN> -1900.18358 -3714.56149 0.00000 -2513.22533 0.00000 DYNA PRESS> 0.00000 -1173.87765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1202.00000 -3781.19220 2048.21748 -5829.40968 300.19220 AVER PROP> 21.27097 -3761.52819 2107.22734 19.66400 2209.42476 AVER INTERN> 673.88860 951.05262 0.00000 378.26435 304.90213 AVER EXTERN> -1874.61479 -3733.12226 0.00000 -2529.78034 0.00000 AVER PRESS> 0.00000 -1472.94984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1202.00000 1.38243 24.48873 25.11573 3.58913 FLUC PROP> 0.22237 1.03408 23.86040 1.15465 728.10160 FLUC INTERN> 18.49288 22.88420 0.00000 14.06111 11.64922 FLUC EXTERN> 22.98603 20.97821 0.00000 12.11831 0.00000 FLUC PRESS> 0.00000 485.40107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.22367336E-03 3.22367336E-03 E AT STEP 0 : -3763.1416 -3763.1416 CORR. COEFFICIENT : 0.89992714 0.89992714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 601000 1202.00000 -3778.51251 2052.92345 -5831.43595 300.88192 DYNA PROP> 21.44921 -3761.66381 2113.18693 16.84869 1760.81648 DYNA INTERN> 682.87228 936.10661 0.00000 368.21551 309.34004 DYNA EXTERN> -1900.18358 -3714.56149 0.00000 -2513.22533 0.00000 DYNA PRESS> 0.00000 -1173.87765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601000 UPDECI: Nonbond update at step 601020 UPDECI: Nonbond update at step 601040 UPDECI: Nonbond update at step 601060 UPDECI: Nonbond update at step 601080 DYNA> 601100 1202.20000 -3778.86420 2075.06519 -5853.92939 304.12707 DYNA PROP> 21.07772 -3758.32716 2133.83636 20.53704 2926.56585 DYNA INTERN> 662.61273 956.73927 0.00000 367.83072 277.57625 DYNA EXTERN> -1888.41536 -3717.71080 0.00000 -2512.56220 0.00000 DYNA PRESS> 0.00000 -1951.04390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601100 UPDECI: Nonbond update at step 601120 UPDECI: Nonbond update at step 601140 UPDECI: Nonbond update at step 601160 UPDECI: Nonbond update at step 601180 DYNA> 601200 1202.40000 -3775.06515 2015.58684 -5790.65199 295.40977 DYNA PROP> 21.76478 -3757.78728 2077.01592 17.27787 2032.90702 DYNA INTERN> 698.30609 959.02403 0.00000 395.70203 289.20418 DYNA EXTERN> -1868.06138 -3757.35465 0.00000 -2507.47229 0.00000 DYNA PRESS> 0.00000 -1355.27135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 601200 1202.40000 -3775.06515 2015.58684 -5790.65199 295.40977 DYNA PROP> 21.76478 -3752.07226 2077.01592 22.99289 2032.90702 DYNA INTERN> 698.30609 959.02403 0.00000 395.70203 289.20418 DYNA EXTERN> -1868.06138 -3757.35465 0.00000 -2507.47229 0.00000 DYNA PRESS> 0.00000 -1355.27135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601200 UPDECI: Nonbond update at step 601220 UPDECI: Nonbond update at step 601240 UPDECI: Nonbond update at step 601260 UPDECI: Nonbond update at step 601280 DYNA> 601300 1202.60000 -3777.25626 2052.69162 -5829.94788 300.84794 DYNA PROP> 21.56404 -3757.78988 2111.72975 19.46639 1967.40739 DYNA INTERN> 697.22648 958.85196 0.00000 362.92612 314.19204 DYNA EXTERN> -1878.20254 -3778.53272 0.00000 -2506.40922 0.00000 DYNA PRESS> 0.00000 -1311.60493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601300 UPDECI: Nonbond update at step 601320 UPDECI: Nonbond update at step 601340 UPDECI: Nonbond update at step 601360 UPDECI: Nonbond update at step 601380 DYNA> 601400 1202.80000 -3778.76902 2056.13910 -5834.90812 301.35322 DYNA PROP> 21.34998 -3758.96483 2115.32927 19.80419 1807.36086 DYNA INTERN> 650.44526 923.51793 0.00000 389.07238 312.39122 DYNA EXTERN> -1884.03500 -3708.10984 0.00000 -2518.19007 0.00000 DYNA PRESS> 0.00000 -1204.90724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 601400 1202.80000 -3778.76902 2056.13910 -5834.90812 301.35322 DYNA PROP> 21.34998 -3761.21789 2115.32927 17.55113 1807.36086 DYNA INTERN> 650.44526 923.51793 0.00000 389.07238 312.39122 DYNA EXTERN> -1884.03500 -3708.10984 0.00000 -2518.19007 0.00000 DYNA PRESS> 0.00000 -1204.90724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601400 UPDECI: Nonbond update at step 601420 UPDECI: Nonbond update at step 601440 UPDECI: Nonbond update at step 601460 UPDECI: Nonbond update at step 601480 DYNA> 601500 1203.00000 -3779.92823 2081.91423 -5861.84246 305.13089 DYNA PROP> 21.27715 -3759.63118 2140.56236 20.29704 765.90779 DYNA INTERN> 642.32888 936.90381 0.00000 386.71901 294.96427 DYNA EXTERN> -1857.12177 -3741.72511 0.00000 -2523.91155 0.00000 DYNA PRESS> 0.00000 -510.60520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601500 UPDECI: Nonbond update at step 601520 UPDECI: Nonbond update at step 601540 UPDECI: Nonbond update at step 601560 UPDECI: Nonbond update at step 601580 DYNA> 601600 1203.20000 -3778.14714 1998.21441 -5776.36155 292.86362 DYNA PROP> 21.50862 -3760.04786 2058.84154 18.09928 3557.27449 DYNA INTERN> 714.33473 1000.91699 0.00000 361.14928 303.21892 DYNA EXTERN> -1919.55627 -3684.62867 0.00000 -2551.79653 0.00000 DYNA PRESS> 0.00000 -2371.51632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 601600 1203.20000 -3778.14714 1998.21441 -5776.36155 292.86362 DYNA PROP> 21.50862 -3758.56258 2058.84154 19.58456 3557.27449 DYNA INTERN> 714.33473 1000.91699 0.00000 361.14928 303.21892 DYNA EXTERN> -1919.55627 -3684.62867 0.00000 -2551.79653 0.00000 DYNA PRESS> 0.00000 -2371.51632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601600 UPDECI: Nonbond update at step 601620 UPDECI: Nonbond update at step 601640 UPDECI: Nonbond update at step 601660 UPDECI: Nonbond update at step 601680 DYNA> 601700 1203.40000 -3778.28763 2047.09569 -5825.38332 300.02779 DYNA PROP> 21.59849 -3759.26021 2106.94714 19.02742 2422.31043 DYNA INTERN> 697.14895 930.35436 0.00000 378.89998 291.17404 DYNA EXTERN> -1858.33666 -3732.80523 0.00000 -2531.81877 0.00000 DYNA PRESS> 0.00000 -1614.87362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601700 UPDECI: Nonbond update at step 601720 UPDECI: Nonbond update at step 601740 UPDECI: Nonbond update at step 601760 UPDECI: Nonbond update at step 601780 DYNA> 601800 1203.60000 -3778.26673 2012.96670 -5791.23344 295.02575 DYNA PROP> 21.28501 -3759.03814 2071.79304 19.22860 566.58895 DYNA INTERN> 645.10353 969.08162 0.00000 399.13667 308.74819 DYNA EXTERN> -1841.20807 -3742.34508 0.00000 -2529.75030 0.00000 DYNA PRESS> 0.00000 -377.72597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 601800 1203.60000 -3778.26673 2012.96670 -5791.23344 295.02575 DYNA PROP> 21.28501 -3758.29575 2071.79304 19.97098 566.58895 DYNA INTERN> 645.10353 969.08162 0.00000 399.13667 308.74819 DYNA EXTERN> -1841.20807 -3742.34508 0.00000 -2529.75030 0.00000 DYNA PRESS> 0.00000 -377.72597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601800 UPDECI: Nonbond update at step 601820 UPDECI: Nonbond update at step 601840 UPDECI: Nonbond update at step 601860 UPDECI: Nonbond update at step 601880 DYNA> 601900 1203.80000 -3777.75530 2047.57869 -5825.33399 300.09858 DYNA PROP> 21.38979 -3759.18785 2107.34810 18.56745 1743.49569 DYNA INTERN> 682.44998 948.82955 0.00000 381.71338 302.69115 DYNA EXTERN> -1874.45915 -3732.90477 0.00000 -2533.65414 0.00000 DYNA PRESS> 0.00000 -1162.33046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 601900 UPDECI: Nonbond update at step 601920 UPDECI: Nonbond update at step 601940 UPDECI: Nonbond update at step 601960 UPDECI: Nonbond update at step 601980 DYNA> 602000 1204.00000 -3776.06736 2048.67355 -5824.74091 300.25904 DYNA PROP> 21.48557 -3758.14225 2109.18400 17.92511 848.87615 DYNA INTERN> 671.67680 975.64001 0.00000 379.17469 306.22998 DYNA EXTERN> -1897.22387 -3742.29368 0.00000 -2517.94483 0.00000 DYNA PRESS> 0.00000 -565.91744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1204.00000 -3778.44767 2045.70490 -5824.15256 299.82395 AVER PROP> 21.29487 -3758.72568 2104.87099 19.72199 2100.43052 AVER INTERN> 670.15059 950.58098 0.00000 378.53977 302.49288 AVER EXTERN> -1874.81663 -3728.97305 0.00000 -2522.12710 0.00000 AVER PRESS> 0.00000 -1400.28702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1204.00000 1.28425 23.81702 24.51493 3.49069 FLUC PROP> 0.21184 0.75433 23.19921 1.15064 711.95461 FLUC INTERN> 17.81266 19.93686 0.00000 12.71603 12.29187 FLUC EXTERN> 21.38264 18.37464 0.00000 12.83720 0.00000 FLUC PRESS> 0.00000 474.63641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.58891651E-04 -9.58891651E-04 E AT STEP 0 : -3758.2458 -3758.2458 CORR. COEFFICIENT : -0.36695676 -0.36695676 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 602000 1204.00000 -3776.06736 2048.67355 -5824.74091 300.25904 DYNA PROP> 21.48557 -3756.57161 2109.18400 19.49575 848.87615 DYNA INTERN> 671.67680 975.64001 0.00000 379.17469 306.22998 DYNA EXTERN> -1897.22387 -3742.29368 0.00000 -2517.94483 0.00000 DYNA PRESS> 0.00000 -565.91744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602000 UPDECI: Nonbond update at step 602020 UPDECI: Nonbond update at step 602040 UPDECI: Nonbond update at step 602060 UPDECI: Nonbond update at step 602080 DYNA> 602100 1204.20000 -3779.36550 2090.58286 -5869.94836 306.40138 DYNA PROP> 20.83041 -3757.35217 2147.11502 22.01333 3305.03501 DYNA INTERN> 632.00776 943.69476 0.00000 356.73985 298.17724 DYNA EXTERN> -1868.57781 -3719.47099 0.00000 -2512.51917 0.00000 DYNA PRESS> 0.00000 -2203.35667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602100 UPDECI: Nonbond update at step 602120 UPDECI: Nonbond update at step 602140 UPDECI: Nonbond update at step 602160 UPDECI: Nonbond update at step 602180 DYNA> 602200 1204.40000 -3777.98296 2090.30573 -5868.28868 306.36077 DYNA PROP> 21.19272 -3757.73248 2148.71830 20.25047 1854.86891 DYNA INTERN> 677.11882 915.57509 0.00000 398.40607 281.46026 DYNA EXTERN> -1882.35128 -3728.04407 0.00000 -2530.45357 0.00000 DYNA PRESS> 0.00000 -1236.57927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 602200 1204.40000 -3777.98296 2090.30573 -5868.28868 306.36077 DYNA PROP> 21.19272 -3756.69019 2148.71830 21.29276 1854.86891 DYNA INTERN> 677.11882 915.57509 0.00000 398.40607 281.46026 DYNA EXTERN> -1882.35128 -3728.04407 0.00000 -2530.45357 0.00000 DYNA PRESS> 0.00000 -1236.57927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602200 UPDECI: Nonbond update at step 602220 UPDECI: Nonbond update at step 602240 UPDECI: Nonbond update at step 602260 UPDECI: Nonbond update at step 602280 DYNA> 602300 1204.60000 -3777.91238 2033.25065 -5811.16303 297.99862 DYNA PROP> 21.30439 -3758.85441 2092.52783 19.05797 2549.83468 DYNA INTERN> 680.76692 960.24789 0.00000 382.83481 289.43077 DYNA EXTERN> -1873.70339 -3697.12976 0.00000 -2553.61028 0.00000 DYNA PRESS> 0.00000 -1699.88978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602300 UPDECI: Nonbond update at step 602320 UPDECI: Nonbond update at step 602340 UPDECI: Nonbond update at step 602360 UPDECI: Nonbond update at step 602380 DYNA> 602400 1204.80000 -3779.36428 2026.89485 -5806.25913 297.06710 DYNA PROP> 21.14032 -3758.81435 2085.05214 20.54993 1657.71596 DYNA INTERN> 663.49710 950.32042 0.00000 379.05452 311.01060 DYNA EXTERN> -1833.10823 -3730.58103 0.00000 -2546.45250 0.00000 DYNA PRESS> 0.00000 -1105.14397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 602400 1204.80000 -3779.36428 2026.89485 -5806.25913 297.06710 DYNA PROP> 21.14032 -3763.40265 2085.05214 15.96163 1657.71596 DYNA INTERN> 663.49710 950.32042 0.00000 379.05452 311.01060 DYNA EXTERN> -1833.10823 -3730.58103 0.00000 -2546.45250 0.00000 DYNA PRESS> 0.00000 -1105.14397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602400 UPDECI: Nonbond update at step 602420 UPDECI: Nonbond update at step 602440 UPDECI: Nonbond update at step 602460 UPDECI: Nonbond update at step 602480 DYNA> 602500 1205.00000 -3777.72765 1993.73838 -5771.46603 292.20760 DYNA PROP> 21.68328 -3758.92564 2054.51948 18.80200 3461.66662 DYNA INTERN> 711.83618 973.76805 0.00000 379.58794 283.87997 DYNA EXTERN> -1833.04487 -3736.99388 0.00000 -2550.49942 0.00000 DYNA PRESS> 0.00000 -2307.77775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602500 UPDECI: Nonbond update at step 602520 UPDECI: Nonbond update at step 602540 UPDECI: Nonbond update at step 602560 UPDECI: Nonbond update at step 602580 DYNA> 602600 1205.20000 -3778.72193 2053.96340 -5832.68533 301.03434 DYNA PROP> 21.37862 -3758.06698 2113.10833 20.65495 2013.10575 DYNA INTERN> 678.90433 914.65359 0.00000 388.46054 299.75846 DYNA EXTERN> -1841.39835 -3739.78861 0.00000 -2533.27527 0.00000 DYNA PRESS> 0.00000 -1342.07050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 602600 1205.20000 -3778.72193 2053.96340 -5832.68533 301.03434 DYNA PROP> 21.37862 -3759.04337 2113.10833 19.67856 2013.10575 DYNA INTERN> 678.90433 914.65359 0.00000 388.46054 299.75846 DYNA EXTERN> -1841.39835 -3739.78861 0.00000 -2533.27527 0.00000 DYNA PRESS> 0.00000 -1342.07050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602600 UPDECI: Nonbond update at step 602620 UPDECI: Nonbond update at step 602640 UPDECI: Nonbond update at step 602660 UPDECI: Nonbond update at step 602680 DYNA> 602700 1205.40000 -3779.09693 2093.68627 -5872.78319 306.85623 DYNA PROP> 21.15337 -3758.07312 2151.90997 21.02380 2858.57459 DYNA INTERN> 673.41117 936.38404 0.00000 365.26082 299.49331 DYNA EXTERN> -1891.12388 -3718.54658 0.00000 -2537.66207 0.00000 DYNA PRESS> 0.00000 -1905.71640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602700 UPDECI: Nonbond update at step 602720 UPDECI: Nonbond update at step 602740 UPDECI: Nonbond update at step 602760 UPDECI: Nonbond update at step 602780 DYNA> 602800 1205.60000 -3778.10047 2030.70793 -5808.80839 297.62595 DYNA PROP> 21.47726 -3758.24956 2090.11626 19.85090 1243.04562 DYNA INTERN> 665.28165 915.90621 0.00000 385.57859 300.28470 DYNA EXTERN> -1831.15322 -3719.31122 0.00000 -2525.39509 0.00000 DYNA PRESS> 0.00000 -828.69708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 602800 1205.60000 -3778.10047 2030.70793 -5808.80839 297.62595 DYNA PROP> 21.47726 -3760.70183 2090.11626 17.39864 1243.04562 DYNA INTERN> 665.28165 915.90621 0.00000 385.57859 300.28470 DYNA EXTERN> -1831.15322 -3719.31122 0.00000 -2525.39509 0.00000 DYNA PRESS> 0.00000 -828.69708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602800 UPDECI: Nonbond update at step 602820 UPDECI: Nonbond update at step 602840 UPDECI: Nonbond update at step 602860 UPDECI: Nonbond update at step 602880 DYNA> 602900 1205.80000 -3779.46882 2044.56257 -5824.03139 299.65653 DYNA PROP> 21.66180 -3759.71238 2104.75167 19.75644 2676.21383 DYNA INTERN> 693.78617 926.97981 0.00000 383.09157 306.24086 DYNA EXTERN> -1862.24304 -3720.97102 0.00000 -2550.91573 0.00000 DYNA PRESS> 0.00000 -1784.14255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 602900 UPDECI: Nonbond update at step 602920 UPDECI: Nonbond update at step 602940 UPDECI: Nonbond update at step 602960 UPDECI: Nonbond update at step 602980 DYNA> 603000 1206.00000 -3780.66558 2037.44811 -5818.11369 298.61381 DYNA PROP> 21.63095 -3759.89337 2096.87666 20.77221 2422.00423 DYNA INTERN> 706.65550 935.48009 0.00000 390.25708 288.18742 DYNA EXTERN> -1897.97540 -3680.83511 0.00000 -2559.88328 0.00000 DYNA PRESS> 0.00000 -1614.66949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1206.00000 -3778.27291 2042.99430 -5821.26720 299.42668 AVER PROP> 21.38547 -3758.49952 2102.30731 19.77339 2107.68112 AVER INTERN> 675.94732 947.60764 0.00000 378.26098 298.91827 AVER EXTERN> -1861.99149 -3721.93533 0.00000 -2538.07459 0.00000 AVER PRESS> 0.00000 -1405.12075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1206.00000 1.26415 25.76105 26.09558 3.77561 FLUC PROP> 0.22357 0.72665 25.16303 1.05478 723.01647 FLUC INTERN> 17.51636 21.97241 0.00000 13.68102 11.72434 FLUC EXTERN> 20.38082 20.16560 0.00000 14.80098 0.00000 FLUC PRESS> 0.00000 482.01098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.61377196E-03 -1.61377196E-03 E AT STEP 0 : -3757.6918 -3757.6918 CORR. COEFFICIENT : -0.64109876 -0.64109876 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 603000 1206.00000 -3780.66558 2037.44811 -5818.11369 298.61381 DYNA PROP> 21.63095 -3760.05811 2096.87666 20.60747 2422.00423 DYNA INTERN> 706.65550 935.48009 0.00000 390.25708 288.18742 DYNA EXTERN> -1897.97540 -3680.83511 0.00000 -2559.88328 0.00000 DYNA PRESS> 0.00000 -1614.66949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603000 UPDECI: Nonbond update at step 603020 UPDECI: Nonbond update at step 603040 UPDECI: Nonbond update at step 603060 UPDECI: Nonbond update at step 603080 DYNA> 603100 1206.20000 -3778.21635 1996.93585 -5775.15220 292.67623 DYNA PROP> 21.62479 -3760.01305 2057.96948 18.20331 1381.30163 DYNA INTERN> 663.99216 963.81453 0.00000 384.79616 313.46328 DYNA EXTERN> -1844.67129 -3709.36337 0.00000 -2547.18366 0.00000 DYNA PRESS> 0.00000 -920.86776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603100 UPDECI: Nonbond update at step 603120 UPDECI: Nonbond update at step 603140 UPDECI: Nonbond update at step 603160 UPDECI: Nonbond update at step 603180 DYNA> 603200 1206.40000 -3779.78719 2061.74033 -5841.52752 302.17415 DYNA PROP> 21.78053 -3760.40672 2122.40456 19.38046 2644.74341 DYNA INTERN> 683.42293 935.78558 0.00000 389.22409 309.80761 DYNA EXTERN> -1862.74240 -3745.93507 0.00000 -2551.09025 0.00000 DYNA PRESS> 0.00000 -1763.16227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 603200 1206.40000 -3779.78719 2061.74033 -5841.52752 302.17415 DYNA PROP> 21.78053 -3758.02125 2122.40456 21.76594 2644.74341 DYNA INTERN> 683.42293 935.78558 0.00000 389.22409 309.80761 DYNA EXTERN> -1862.74240 -3745.93507 0.00000 -2551.09025 0.00000 DYNA PRESS> 0.00000 -1763.16227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603200 UPDECI: Nonbond update at step 603220 UPDECI: Nonbond update at step 603240 UPDECI: Nonbond update at step 603260 UPDECI: Nonbond update at step 603280 DYNA> 603300 1206.60000 -3780.69639 2035.98351 -5816.67990 298.39916 DYNA PROP> 21.41699 -3760.37949 2095.53839 20.31690 2548.98238 DYNA INTERN> 681.19847 949.36659 0.00000 387.21292 292.61727 DYNA EXTERN> -1855.49939 -3726.75842 0.00000 -2544.81735 0.00000 DYNA PRESS> 0.00000 -1699.32159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603300 UPDECI: Nonbond update at step 603320 UPDECI: Nonbond update at step 603340 UPDECI: Nonbond update at step 603360 UPDECI: Nonbond update at step 603380 DYNA> 603400 1206.80000 -3778.94600 2035.90126 -5814.84726 298.38710 DYNA PROP> 21.42352 -3760.00740 2096.45681 18.93860 2342.71946 DYNA INTERN> 660.26339 953.42718 0.00000 373.10401 313.08855 DYNA EXTERN> -1839.77669 -3728.17444 0.00000 -2546.77927 0.00000 DYNA PRESS> 0.00000 -1561.81297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 603400 1206.80000 -3778.94600 2035.90126 -5814.84726 298.38710 DYNA PROP> 21.42352 -3755.45621 2096.45681 23.48979 2342.71946 DYNA INTERN> 660.26339 953.42718 0.00000 373.10401 313.08855 DYNA EXTERN> -1839.77669 -3728.17444 0.00000 -2546.77927 0.00000 DYNA PRESS> 0.00000 -1561.81297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603400 UPDECI: Nonbond update at step 603420 UPDECI: Nonbond update at step 603440 UPDECI: Nonbond update at step 603460 UPDECI: Nonbond update at step 603480 DYNA> 603500 1207.00000 -3779.94419 2080.57004 -5860.51423 304.93388 DYNA PROP> 21.29868 -3759.38832 2139.37458 20.55587 3983.61628 DYNA INTERN> 679.14305 940.35297 0.00000 355.64328 301.34011 DYNA EXTERN> -1863.87819 -3714.43894 0.00000 -2558.67651 0.00000 DYNA PRESS> 0.00000 -2655.74418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603500 UPDECI: Nonbond update at step 603520 UPDECI: Nonbond update at step 603540 UPDECI: Nonbond update at step 603560 UPDECI: Nonbond update at step 603580 DYNA> 603600 1207.20000 -3776.00080 2020.68075 -5796.68155 296.15634 DYNA PROP> 21.84468 -3758.64359 2082.91621 17.35721 1109.19011 DYNA INTERN> 700.60814 962.65241 0.00000 380.53044 298.72446 DYNA EXTERN> -1852.09788 -3751.85780 0.00000 -2535.24133 0.00000 DYNA PRESS> 0.00000 -739.46007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 603600 1207.20000 -3776.00080 2020.68075 -5796.68155 296.15634 DYNA PROP> 21.84468 -3753.09462 2082.91621 22.90618 1109.19011 DYNA INTERN> 700.60814 962.65241 0.00000 380.53044 298.72446 DYNA EXTERN> -1852.09788 -3751.85780 0.00000 -2535.24133 0.00000 DYNA PRESS> 0.00000 -739.46007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603600 UPDECI: Nonbond update at step 603620 UPDECI: Nonbond update at step 603640 UPDECI: Nonbond update at step 603660 UPDECI: Nonbond update at step 603680 DYNA> 603700 1207.40000 -3777.81762 2032.05453 -5809.87215 297.82332 DYNA PROP> 21.48296 -3758.52420 2091.80463 19.29343 2039.25723 DYNA INTERN> 689.43005 936.84173 0.00000 382.39343 301.41203 DYNA EXTERN> -1837.62152 -3743.25413 0.00000 -2539.07374 0.00000 DYNA PRESS> 0.00000 -1359.50482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603700 UPDECI: Nonbond update at step 603720 UPDECI: Nonbond update at step 603740 UPDECI: Nonbond update at step 603760 UPDECI: Nonbond update at step 603780 DYNA> 603800 1207.60000 -3779.09414 2019.27595 -5798.37009 295.95045 DYNA PROP> 21.10083 -3758.89963 2077.66176 20.19451 1716.63471 DYNA INTERN> 662.10171 976.66560 0.00000 398.38120 273.40754 DYNA EXTERN> -1849.55258 -3709.71549 0.00000 -2549.65806 0.00000 DYNA PRESS> 0.00000 -1144.42314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 603800 1207.60000 -3779.09414 2019.27595 -5798.37009 295.95045 DYNA PROP> 21.10083 -3763.59883 2077.66176 15.49531 1716.63471 DYNA INTERN> 662.10171 976.66560 0.00000 398.38120 273.40754 DYNA EXTERN> -1849.55258 -3709.71549 0.00000 -2549.65806 0.00000 DYNA PRESS> 0.00000 -1144.42314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603800 UPDECI: Nonbond update at step 603820 UPDECI: Nonbond update at step 603840 UPDECI: Nonbond update at step 603860 UPDECI: Nonbond update at step 603880 DYNA> 603900 1207.80000 -3779.68476 2037.35987 -5817.04463 298.60088 DYNA PROP> 21.22058 -3760.03082 2095.72306 19.65394 1132.50546 DYNA INTERN> 667.92877 945.32402 0.00000 379.70651 309.24123 DYNA EXTERN> -1853.08602 -3706.43340 0.00000 -2559.72575 0.00000 DYNA PRESS> 0.00000 -755.00364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 603900 UPDECI: Nonbond update at step 603920 UPDECI: Nonbond update at step 603940 UPDECI: Nonbond update at step 603960 UPDECI: Nonbond update at step 603980 DYNA> 604000 1208.00000 -3779.33254 2057.13835 -5836.47089 301.49967 DYNA PROP> 21.06800 -3759.53860 2115.71462 19.79393 2321.67004 DYNA INTERN> 651.85762 955.31376 0.00000 379.45282 304.63379 DYNA EXTERN> -1842.17412 -3726.04468 0.00000 -2559.51007 0.00000 DYNA PRESS> 0.00000 -1547.78003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1208.00000 -3779.26266 2044.70116 -5823.96382 299.67684 AVER PROP> 21.35440 -3759.41919 2104.23482 19.84347 2081.83205 AVER INTERN> 671.90574 945.34804 0.00000 377.62942 304.71560 AVER EXTERN> -1849.40932 -3725.51267 0.00000 -2548.64062 0.00000 AVER PRESS> 0.00000 -1387.88804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1208.00000 1.26357 24.75515 25.26619 3.62818 FLUC PROP> 0.22683 0.70988 24.23937 1.10668 796.79471 FLUC INTERN> 18.99429 18.60035 0.00000 13.75247 11.99942 FLUC EXTERN> 21.40039 19.05608 0.00000 8.65721 0.00000 FLUC PRESS> 0.00000 531.19648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.27612116E-03 1.27612116E-03 E AT STEP 0 : -3760.0579 -3760.0579 CORR. COEFFICIENT : 0.51893625 0.51893625 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 604000 1208.00000 -3779.33254 2057.13835 -5836.47089 301.49967 DYNA PROP> 21.06800 -3761.77308 2115.71462 17.55945 2321.67004 DYNA INTERN> 651.85762 955.31376 0.00000 379.45282 304.63379 DYNA EXTERN> -1842.17412 -3726.04468 0.00000 -2559.51007 0.00000 DYNA PRESS> 0.00000 -1547.78003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604000 UPDECI: Nonbond update at step 604020 UPDECI: Nonbond update at step 604040 UPDECI: Nonbond update at step 604060 UPDECI: Nonbond update at step 604080 DYNA> 604100 1208.20000 -3778.38000 2000.93454 -5779.31454 293.26229 DYNA PROP> 21.26739 -3759.95538 2060.22685 18.42463 1287.00132 DYNA INTERN> 672.83857 980.06299 0.00000 368.47928 317.68054 DYNA EXTERN> -1842.04681 -3711.09938 0.00000 -2565.22973 0.00000 DYNA PRESS> 0.00000 -858.00088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604100 UPDECI: Nonbond update at step 604120 UPDECI: Nonbond update at step 604140 UPDECI: Nonbond update at step 604160 UPDECI: Nonbond update at step 604180 DYNA> 604200 1208.40000 -3780.09444 2030.64517 -5810.73961 297.61676 DYNA PROP> 21.28888 -3759.74468 2089.05177 20.34976 1228.94269 DYNA INTERN> 688.24773 906.24520 0.00000 412.48957 296.87945 DYNA EXTERN> -1806.66761 -3746.65149 0.00000 -2561.28248 0.00000 DYNA PRESS> 0.00000 -819.29513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 604200 1208.40000 -3780.09444 2030.64517 -5810.73961 297.61676 DYNA PROP> 21.28888 -3756.89602 2089.05177 23.19842 1228.94269 DYNA INTERN> 688.24773 906.24520 0.00000 412.48957 296.87945 DYNA EXTERN> -1806.66761 -3746.65149 0.00000 -2561.28248 0.00000 DYNA PRESS> 0.00000 -819.29513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604200 UPDECI: Nonbond update at step 604220 UPDECI: Nonbond update at step 604240 UPDECI: Nonbond update at step 604260 UPDECI: Nonbond update at step 604280 DYNA> 604300 1208.60000 -3778.24232 2036.88280 -5815.12512 298.53096 DYNA PROP> 21.02420 -3759.50836 2095.49621 18.73396 2746.02727 DYNA INTERN> 639.83679 963.14151 0.00000 379.48668 325.07631 DYNA EXTERN> -1817.28773 -3737.62864 0.00000 -2567.75005 0.00000 DYNA PRESS> 0.00000 -1830.68484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604300 UPDECI: Nonbond update at step 604320 UPDECI: Nonbond update at step 604340 UPDECI: Nonbond update at step 604360 UPDECI: Nonbond update at step 604380 DYNA> 604400 1208.80000 -3779.58326 2023.44268 -5803.02594 296.56114 DYNA PROP> 21.25971 -3760.82261 2081.56814 18.76065 4153.64550 DYNA INTERN> 670.70058 935.75366 0.00000 367.64158 292.15479 DYNA EXTERN> -1827.29214 -3665.27773 0.00000 -2576.70668 0.00000 DYNA PRESS> 0.00000 -2769.09700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 604400 1208.80000 -3779.58326 2023.44268 -5803.02594 296.56114 DYNA PROP> 21.25971 -3766.39654 2081.56814 13.18672 4153.64550 DYNA INTERN> 670.70058 935.75366 0.00000 367.64158 292.15479 DYNA EXTERN> -1827.29214 -3665.27773 0.00000 -2576.70668 0.00000 DYNA PRESS> 0.00000 -2769.09700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604400 UPDECI: Nonbond update at step 604420 UPDECI: Nonbond update at step 604440 UPDECI: Nonbond update at step 604460 UPDECI: Nonbond update at step 604480 DYNA> 604500 1209.00000 -3780.12804 2025.56393 -5805.69197 296.87204 DYNA PROP> 21.03399 -3759.86278 2082.89667 20.26526 2179.50112 DYNA INTERN> 669.04408 962.60322 0.00000 378.06810 292.22791 DYNA EXTERN> -1871.14522 -3665.67425 0.00000 -2570.81583 0.00000 DYNA PRESS> 0.00000 -1453.00075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604500 UPDECI: Nonbond update at step 604520 UPDECI: Nonbond update at step 604540 UPDECI: Nonbond update at step 604560 UPDECI: Nonbond update at step 604580 DYNA> 604600 1209.20000 -3776.49007 2013.12983 -5789.61990 295.04966 DYNA PROP> 21.47347 -3759.81424 2073.13372 16.67583 2444.44616 DYNA INTERN> 676.20161 959.31350 0.00000 380.81086 310.31043 DYNA EXTERN> -1842.94235 -3719.77400 0.00000 -2553.53995 0.00000 DYNA PRESS> 0.00000 -1629.63077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 604600 1209.20000 -3776.49007 2013.12983 -5789.61990 295.04966 DYNA PROP> 21.47347 -3754.22110 2073.13372 22.26897 2444.44616 DYNA INTERN> 676.20161 959.31350 0.00000 380.81086 310.31043 DYNA EXTERN> -1842.94235 -3719.77400 0.00000 -2553.53995 0.00000 DYNA PRESS> 0.00000 -1629.63077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604600 UPDECI: Nonbond update at step 604620 UPDECI: Nonbond update at step 604640 UPDECI: Nonbond update at step 604660 UPDECI: Nonbond update at step 604680 DYNA> 604700 1209.40000 -3779.86351 2030.01938 -5809.88289 297.52504 DYNA PROP> 20.98046 -3759.29692 2086.64351 20.56659 1576.63259 DYNA INTERN> 654.37715 954.10602 0.00000 391.43565 305.91109 DYNA EXTERN> -1842.33080 -3723.04876 0.00000 -2550.33324 0.00000 DYNA PRESS> 0.00000 -1051.08839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604700 UPDECI: Nonbond update at step 604720 UPDECI: Nonbond update at step 604740 UPDECI: Nonbond update at step 604760 UPDECI: Nonbond update at step 604780 DYNA> 604800 1209.60000 -3778.66870 2024.11639 -5802.78509 296.65988 DYNA PROP> 21.01714 -3759.51252 2082.10536 19.15618 967.46618 DYNA INTERN> 644.84526 998.14594 0.00000 368.46449 287.63600 DYNA EXTERN> -1843.56496 -3710.41203 0.00000 -2547.89981 0.00000 DYNA PRESS> 0.00000 -644.97746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 604800 1209.60000 -3778.66870 2024.11639 -5802.78509 296.65988 DYNA PROP> 21.01714 -3751.96658 2082.10536 26.70212 967.46618 DYNA INTERN> 644.84526 998.14594 0.00000 368.46449 287.63600 DYNA EXTERN> -1843.56496 -3710.41203 0.00000 -2547.89981 0.00000 DYNA PRESS> 0.00000 -644.97746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604800 UPDECI: Nonbond update at step 604820 UPDECI: Nonbond update at step 604840 UPDECI: Nonbond update at step 604860 UPDECI: Nonbond update at step 604880 DYNA> 604900 1209.80000 -3778.95580 2060.79649 -5839.75229 302.03581 DYNA PROP> 21.27936 -3759.66981 2118.93091 19.28599 2158.06332 DYNA INTERN> 672.25433 969.66710 0.00000 378.26263 282.23167 DYNA EXTERN> -1875.76218 -3712.14949 0.00000 -2554.25636 0.00000 DYNA PRESS> 0.00000 -1438.70888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 604900 UPDECI: Nonbond update at step 604920 UPDECI: Nonbond update at step 604940 UPDECI: Nonbond update at step 604960 UPDECI: Nonbond update at step 604980 DYNA> 605000 1210.00000 -3778.46692 2076.13167 -5854.59859 304.28338 DYNA PROP> 21.15228 -3759.45093 2134.32734 19.01600 1943.29341 DYNA INTERN> 665.41587 954.80119 0.00000 356.64889 287.47370 DYNA EXTERN> -1850.39766 -3714.97852 0.00000 -2553.56206 0.00000 DYNA PRESS> 0.00000 -1295.52894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1210.00000 -3779.10653 2039.32142 -5818.42794 298.88837 AVER PROP> 21.18515 -3759.71927 2097.48744 19.38725 2114.98854 AVER INTERN> 667.28518 949.99789 0.00000 382.89807 301.20451 AVER EXTERN> -1839.60789 -3719.84451 0.00000 -2560.36120 0.00000 AVER PRESS> 0.00000 -1409.99236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1210.00000 1.24620 24.58630 25.40023 3.60343 FLUC PROP> 0.24238 0.37518 23.77589 1.32271 753.21704 FLUC INTERN> 19.21135 20.65924 0.00000 11.38944 11.48477 FLUC EXTERN> 19.57045 22.29577 0.00000 9.03299 0.00000 FLUC PRESS> 0.00000 502.14469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.05109743E-04 2.05109743E-04 E AT STEP 0 : -3759.8219 -3759.8219 CORR. COEFFICIENT : 0.15781970 0.15781970 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 605000 1210.00000 -3778.46692 2076.13167 -5854.59859 304.28338 DYNA PROP> 21.15228 -3764.81233 2134.32734 13.65459 1943.29341 DYNA INTERN> 665.41587 954.80119 0.00000 356.64889 287.47370 DYNA EXTERN> -1850.39766 -3714.97852 0.00000 -2553.56206 0.00000 DYNA PRESS> 0.00000 -1295.52894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605000 UPDECI: Nonbond update at step 605020 UPDECI: Nonbond update at step 605040 UPDECI: Nonbond update at step 605060 UPDECI: Nonbond update at step 605080 DYNA> 605100 1210.20000 -3777.30871 2006.49318 -5783.80189 294.07698 DYNA PROP> 21.23612 -3758.03897 2065.22645 19.26974 2796.61659 DYNA INTERN> 657.02445 989.40943 0.00000 383.16875 307.03247 DYNA EXTERN> -1855.27516 -3729.40721 0.00000 -2535.75463 0.00000 DYNA PRESS> 0.00000 -1864.41106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605100 UPDECI: Nonbond update at step 605120 UPDECI: Nonbond update at step 605140 UPDECI: Nonbond update at step 605160 UPDECI: Nonbond update at step 605180 DYNA> 605200 1210.40000 -3777.12369 2055.78414 -5832.90783 301.30119 DYNA PROP> 21.36691 -3756.39586 2113.39233 20.72783 1394.41921 DYNA INTERN> 684.28590 925.80186 0.00000 388.84364 295.73829 DYNA EXTERN> -1869.54479 -3744.56128 0.00000 -2513.47146 0.00000 DYNA PRESS> 0.00000 -929.61281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 605200 1210.40000 -3777.12369 2055.78414 -5832.90783 301.30119 DYNA PROP> 21.36691 -3764.54817 2113.39233 12.57552 1394.41921 DYNA INTERN> 684.28590 925.80186 0.00000 388.84364 295.73829 DYNA EXTERN> -1869.54479 -3744.56128 0.00000 -2513.47146 0.00000 DYNA PRESS> 0.00000 -929.61281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605200 UPDECI: Nonbond update at step 605220 UPDECI: Nonbond update at step 605240 UPDECI: Nonbond update at step 605260 UPDECI: Nonbond update at step 605280 DYNA> 605300 1210.60000 -3773.81984 2016.58575 -5790.40559 295.55617 DYNA PROP> 21.59729 -3755.55527 2076.27994 18.26457 3457.32232 DYNA INTERN> 711.97154 928.25445 0.00000 373.50769 310.09091 DYNA EXTERN> -1877.05898 -3716.08337 0.00000 -2521.08783 0.00000 DYNA PRESS> 0.00000 -2304.88155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605300 UPDECI: Nonbond update at step 605320 UPDECI: Nonbond update at step 605340 UPDECI: Nonbond update at step 605360 UPDECI: Nonbond update at step 605380 DYNA> 605400 1210.80000 -3776.36515 2040.84580 -5817.21096 299.11179 DYNA PROP> 21.06281 -3756.04829 2098.79888 20.31686 2074.16389 DYNA INTERN> 652.98515 972.04393 0.00000 373.12305 296.47130 DYNA EXTERN> -1898.79766 -3696.06673 0.00000 -2516.97000 0.00000 DYNA PRESS> 0.00000 -1382.77593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 605400 1210.80000 -3776.36515 2040.84580 -5817.21096 299.11179 DYNA PROP> 21.06281 -3758.62585 2098.79888 17.73931 2074.16389 DYNA INTERN> 652.98515 972.04393 0.00000 373.12305 296.47130 DYNA EXTERN> -1898.79766 -3696.06673 0.00000 -2516.97000 0.00000 DYNA PRESS> 0.00000 -1382.77593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605400 UPDECI: Nonbond update at step 605420 UPDECI: Nonbond update at step 605440 UPDECI: Nonbond update at step 605460 UPDECI: Nonbond update at step 605480 DYNA> 605500 1211.00000 -3774.75344 1985.25286 -5760.00630 290.96394 DYNA PROP> 21.33101 -3756.10199 2043.84251 18.65146 261.11075 DYNA INTERN> 670.54848 954.37787 0.00000 404.41807 302.76557 DYNA EXTERN> -1874.88935 -3710.11536 0.00000 -2507.11159 0.00000 DYNA PRESS> 0.00000 -174.07383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605500 UPDECI: Nonbond update at step 605520 UPDECI: Nonbond update at step 605540 UPDECI: Nonbond update at step 605560 UPDECI: Nonbond update at step 605580 DYNA> 605600 1211.20000 -3776.71337 2063.93861 -5840.65198 302.49633 DYNA PROP> 20.78474 -3756.48180 2120.67558 20.23158 1281.66828 DYNA INTERN> 646.94171 936.64934 0.00000 377.52387 290.80165 DYNA EXTERN> -1862.24221 -3707.74451 0.00000 -2522.58183 0.00000 DYNA PRESS> 0.00000 -854.44552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 605600 1211.20000 -3776.71337 2063.93861 -5840.65198 302.49633 DYNA PROP> 20.78474 -3765.43712 2120.67558 11.27625 1281.66828 DYNA INTERN> 646.94171 936.64934 0.00000 377.52387 290.80165 DYNA EXTERN> -1862.24221 -3707.74451 0.00000 -2522.58183 0.00000 DYNA PRESS> 0.00000 -854.44552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605600 UPDECI: Nonbond update at step 605620 UPDECI: Nonbond update at step 605640 UPDECI: Nonbond update at step 605660 UPDECI: Nonbond update at step 605680 DYNA> 605700 1211.40000 -3776.79715 2026.86109 -5803.65824 297.06215 DYNA PROP> 21.22192 -3757.65048 2084.99735 19.14667 1659.57159 DYNA INTERN> 653.65810 962.22357 0.00000 396.55923 290.36086 DYNA EXTERN> -1850.34499 -3713.18767 0.00000 -2542.92734 0.00000 DYNA PRESS> 0.00000 -1106.38106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605700 UPDECI: Nonbond update at step 605720 UPDECI: Nonbond update at step 605740 UPDECI: Nonbond update at step 605760 UPDECI: Nonbond update at step 605780 DYNA> 605800 1211.60000 -3777.74006 2041.54575 -5819.28580 299.21437 DYNA PROP> 21.08157 -3757.00208 2098.29670 20.73798 1337.52034 DYNA INTERN> 655.81715 934.95212 0.00000 397.81475 283.05745 DYNA EXTERN> -1864.99088 -3687.06793 0.00000 -2538.86846 0.00000 DYNA PRESS> 0.00000 -891.68023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 605800 1211.60000 -3777.74006 2041.54575 -5819.28580 299.21437 DYNA PROP> 21.08157 -3759.05730 2098.29670 18.68276 1337.52034 DYNA INTERN> 655.81715 934.95212 0.00000 397.81475 283.05745 DYNA EXTERN> -1864.99088 -3687.06793 0.00000 -2538.86846 0.00000 DYNA PRESS> 0.00000 -891.68023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605800 UPDECI: Nonbond update at step 605820 UPDECI: Nonbond update at step 605840 UPDECI: Nonbond update at step 605860 UPDECI: Nonbond update at step 605880 DYNA> 605900 1211.80000 -3775.87073 2023.70799 -5799.57873 296.60003 DYNA PROP> 21.17573 -3756.97660 2081.89685 18.89413 1604.71499 DYNA INTERN> 654.44578 941.82477 0.00000 407.13092 317.36102 DYNA EXTERN> -1872.67320 -3709.87958 0.00000 -2537.78844 0.00000 DYNA PRESS> 0.00000 -1069.81000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 605900 UPDECI: Nonbond update at step 605920 UPDECI: Nonbond update at step 605940 UPDECI: Nonbond update at step 605960 UPDECI: Nonbond update at step 605980 DYNA> 606000 1212.00000 -3776.55938 2032.02665 -5808.58603 297.81923 DYNA PROP> 21.14005 -3756.65896 2089.16507 19.90042 3389.41386 DYNA INTERN> 650.80088 964.98184 0.00000 366.00688 311.12498 DYNA EXTERN> -1858.21269 -3702.81058 0.00000 -2540.47734 0.00000 DYNA PRESS> 0.00000 -2259.60924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1212.00000 -3776.19611 2041.93622 -5818.13233 299.27160 AVER PROP> 21.24964 -3756.79608 2100.12555 19.40003 2124.89317 AVER INTERN> 670.71226 943.56412 0.00000 385.37903 299.26708 AVER EXTERN> -1880.95704 -3705.52628 0.00000 -2530.57150 0.00000 AVER PRESS> 0.00000 -1416.59545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1212.00000 1.30940 24.60766 25.23272 3.60656 FLUC PROP> 0.21144 0.89960 24.09056 1.08321 757.19655 FLUC INTERN> 17.03264 21.46581 0.00000 13.27896 11.29451 FLUC EXTERN> 19.64595 23.60531 0.00000 13.58672 0.00000 FLUC PRESS> 0.00000 504.79770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.76707561E-04 5.76707561E-04 E AT STEP 0 : -3757.0847 -3757.0847 CORR. COEFFICIENT : 0.18506025 0.18506025 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 606000 1212.00000 -3776.55938 2032.02665 -5808.58603 297.81923 DYNA PROP> 21.14005 -3751.63614 2089.16507 24.92324 3389.41386 DYNA INTERN> 650.80088 964.98184 0.00000 366.00688 311.12498 DYNA EXTERN> -1858.21269 -3702.81058 0.00000 -2540.47734 0.00000 DYNA PRESS> 0.00000 -2259.60924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606000 UPDECI: Nonbond update at step 606020 UPDECI: Nonbond update at step 606040 UPDECI: Nonbond update at step 606060 UPDECI: Nonbond update at step 606080 DYNA> 606100 1212.20000 -3776.10374 2043.11639 -5819.22014 299.44457 DYNA PROP> 21.10249 -3756.98874 2100.73981 19.11500 2918.22531 DYNA INTERN> 675.29264 952.66859 0.00000 363.46152 316.83051 DYNA EXTERN> -1880.80519 -3695.81158 0.00000 -2550.85663 0.00000 DYNA PRESS> 0.00000 -1945.48354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606100 UPDECI: Nonbond update at step 606120 UPDECI: Nonbond update at step 606140 UPDECI: Nonbond update at step 606160 UPDECI: Nonbond update at step 606180 DYNA> 606200 1212.40000 -3774.92881 2020.71806 -5795.64686 296.16181 DYNA PROP> 21.35242 -3756.58024 2079.46575 18.34857 1975.39075 DYNA INTERN> 664.80493 971.01147 0.00000 371.36013 297.31128 DYNA EXTERN> -1877.68034 -3688.02075 0.00000 -2534.43359 0.00000 DYNA PRESS> 0.00000 -1316.92717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 606200 1212.40000 -3774.92881 2020.71806 -5795.64686 296.16181 DYNA PROP> 21.35242 -3748.93452 2079.46575 25.99429 1975.39075 DYNA INTERN> 664.80493 971.01147 0.00000 371.36013 297.31128 DYNA EXTERN> -1877.68034 -3688.02075 0.00000 -2534.43359 0.00000 DYNA PRESS> 0.00000 -1316.92717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606200 UPDECI: Nonbond update at step 606220 UPDECI: Nonbond update at step 606240 UPDECI: Nonbond update at step 606260 UPDECI: Nonbond update at step 606280 DYNA> 606300 1212.60000 -3774.36055 2067.34726 -5841.70781 302.99591 DYNA PROP> 21.18120 -3755.10160 2125.32627 19.25895 2797.00096 DYNA INTERN> 671.07208 934.16418 0.00000 379.78135 286.51268 DYNA EXTERN> -1844.31463 -3748.48631 0.00000 -2520.43717 0.00000 DYNA PRESS> 0.00000 -1864.66730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606300 UPDECI: Nonbond update at step 606320 UPDECI: Nonbond update at step 606340 UPDECI: Nonbond update at step 606360 UPDECI: Nonbond update at step 606380 DYNA> 606400 1212.80000 -3774.86783 2060.80713 -5835.67496 302.03737 DYNA PROP> 20.86518 -3754.75274 2117.81881 20.11509 2918.42443 DYNA INTERN> 663.57103 924.39226 0.00000 408.71095 291.47963 DYNA EXTERN> -1866.00231 -3734.11979 0.00000 -2523.70673 0.00000 DYNA PRESS> 0.00000 -1945.61629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 606400 1212.80000 -3774.86783 2060.80713 -5835.67496 302.03737 DYNA PROP> 20.86518 -3746.28565 2117.81881 28.58218 2918.42443 DYNA INTERN> 663.57103 924.39226 0.00000 408.71095 291.47963 DYNA EXTERN> -1866.00231 -3734.11979 0.00000 -2523.70673 0.00000 DYNA PRESS> 0.00000 -1945.61629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606400 UPDECI: Nonbond update at step 606420 UPDECI: Nonbond update at step 606440 UPDECI: Nonbond update at step 606460 UPDECI: Nonbond update at step 606480 DYNA> 606500 1213.00000 -3774.64693 2036.70276 -5811.34969 298.50457 DYNA PROP> 21.03311 -3755.10878 2093.66440 19.53815 1563.01186 DYNA INTERN> 672.58484 940.78313 0.00000 378.16053 304.41918 DYNA EXTERN> -1861.18377 -3722.88993 0.00000 -2523.22367 0.00000 DYNA PRESS> 0.00000 -1042.00790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606500 UPDECI: Nonbond update at step 606520 UPDECI: Nonbond update at step 606540 UPDECI: Nonbond update at step 606560 UPDECI: Nonbond update at step 606580 DYNA> 606600 1213.20000 -3775.28598 2029.44727 -5804.73325 297.44119 DYNA PROP> 21.21980 -3756.49239 2087.84610 18.79358 2613.62045 DYNA INTERN> 694.97565 924.99012 0.00000 396.70365 307.86619 DYNA EXTERN> -1852.85092 -3737.04944 0.00000 -2539.36850 0.00000 DYNA PRESS> 0.00000 -1742.41363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 606600 1213.20000 -3775.28598 2029.44727 -5804.73325 297.44119 DYNA PROP> 21.21980 -3755.25599 2087.84610 20.02999 2613.62045 DYNA INTERN> 694.97565 924.99012 0.00000 396.70365 307.86619 DYNA EXTERN> -1852.85092 -3737.04944 0.00000 -2539.36850 0.00000 DYNA PRESS> 0.00000 -1742.41363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606600 UPDECI: Nonbond update at step 606620 UPDECI: Nonbond update at step 606640 UPDECI: Nonbond update at step 606660 UPDECI: Nonbond update at step 606680 DYNA> 606700 1213.40000 -3776.00249 2033.61613 -5809.61862 298.05219 DYNA PROP> 20.77339 -3756.09009 2089.29109 19.91240 1499.51485 DYNA INTERN> 640.96585 915.96204 0.00000 415.71804 313.21244 DYNA EXTERN> -1857.42183 -3693.38871 0.00000 -2544.66644 0.00000 DYNA PRESS> 0.00000 -999.67656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606700 UPDECI: Nonbond update at step 606720 UPDECI: Nonbond update at step 606740 UPDECI: Nonbond update at step 606760 UPDECI: Nonbond update at step 606780 DYNA> 606800 1213.60000 -3776.04394 2040.39238 -5816.43632 299.04533 DYNA PROP> 21.12760 -3757.24667 2097.85326 18.79727 1695.65298 DYNA INTERN> 647.34625 941.60966 0.00000 392.19046 324.25309 DYNA EXTERN> -1840.26739 -3727.00293 0.00000 -2554.56545 0.00000 DYNA PRESS> 0.00000 -1130.43532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 606800 1213.60000 -3776.04394 2040.39238 -5816.43632 299.04533 DYNA PROP> 21.12760 -3753.13691 2097.85326 22.90703 1695.65298 DYNA INTERN> 647.34625 941.60966 0.00000 392.19046 324.25309 DYNA EXTERN> -1840.26739 -3727.00293 0.00000 -2554.56545 0.00000 DYNA PRESS> 0.00000 -1130.43532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606800 UPDECI: Nonbond update at step 606820 UPDECI: Nonbond update at step 606840 UPDECI: Nonbond update at step 606860 UPDECI: Nonbond update at step 606880 DYNA> 606900 1213.80000 -3775.95325 2012.01975 -5787.97301 294.88697 DYNA PROP> 21.03390 -3757.43250 2069.02737 18.52075 3598.81714 DYNA INTERN> 660.80123 948.10295 0.00000 396.91857 306.35955 DYNA EXTERN> -1852.26736 -3682.77469 0.00000 -2565.11326 0.00000 DYNA PRESS> 0.00000 -2399.21142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 606900 UPDECI: Nonbond update at step 606920 UPDECI: Nonbond update at step 606940 UPDECI: Nonbond update at step 606960 UPDECI: Nonbond update at step 606980 DYNA> 607000 1214.00000 -3775.66487 2027.15002 -5802.81489 297.10450 DYNA PROP> 21.10644 -3757.45126 2084.56320 18.21361 2812.43011 DYNA INTERN> 661.45608 957.77126 0.00000 372.95056 330.08377 DYNA EXTERN> -1863.49188 -3678.89379 0.00000 -2582.69088 0.00000 DYNA PRESS> 0.00000 -1874.95341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1214.00000 -3775.43665 2039.66505 -5815.10170 298.93873 AVER PROP> 21.11138 -3756.28947 2097.10763 19.14718 2023.83850 AVER INTERN> 664.97509 939.52435 0.00000 392.92486 304.81924 AVER EXTERN> -1863.71840 -3712.92505 0.00000 -2540.70179 0.00000 AVER PRESS> 0.00000 -1349.22567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1214.00000 1.34118 25.68731 26.26238 3.76480 FLUC PROP> 0.22544 0.96231 25.23705 1.08559 727.47568 FLUC INTERN> 18.37139 20.13759 0.00000 13.35827 12.39260 FLUC EXTERN> 20.87835 22.16423 0.00000 16.39931 0.00000 FLUC PRESS> 0.00000 484.98379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.09860720E-03 -1.09860720E-03 E AT STEP 0 : -3755.7396 -3755.7396 CORR. COEFFICIENT : -0.32956204 -0.32956204 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 607000 1214.00000 -3775.66487 2027.15002 -5802.81489 297.10450 DYNA PROP> 21.10644 -3750.51057 2084.56320 25.15429 2812.43011 DYNA INTERN> 661.45608 957.77126 0.00000 372.95056 330.08377 DYNA EXTERN> -1863.49188 -3678.89379 0.00000 -2582.69088 0.00000 DYNA PRESS> 0.00000 -1874.95341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607000 UPDECI: Nonbond update at step 607020 UPDECI: Nonbond update at step 607040 UPDECI: Nonbond update at step 607060 UPDECI: Nonbond update at step 607080 DYNA> 607100 1214.20000 -3775.15549 2035.55519 -5810.71067 298.33638 DYNA PROP> 21.34551 -3757.27010 2093.90344 17.88538 2075.23519 DYNA INTERN> 692.43540 917.81389 0.00000 382.84604 302.07422 DYNA EXTERN> -1835.63428 -3696.67951 0.00000 -2573.56644 0.00000 DYNA PRESS> 0.00000 -1383.49012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607100 UPDECI: Nonbond update at step 607120 UPDECI: Nonbond update at step 607140 UPDECI: Nonbond update at step 607160 UPDECI: Nonbond update at step 607180 DYNA> 607200 1214.40000 -3777.31465 2034.56711 -5811.88176 298.19157 DYNA PROP> 20.88837 -3757.41898 2091.00086 19.89567 2061.34820 DYNA INTERN> 655.75590 942.58366 0.00000 365.08103 299.83945 DYNA EXTERN> -1827.76838 -3684.27117 0.00000 -2563.10225 0.00000 DYNA PRESS> 0.00000 -1374.23213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 607200 1214.40000 -3777.31465 2034.56711 -5811.88176 298.19157 DYNA PROP> 20.88837 -3764.20334 2091.00086 13.11131 2061.34820 DYNA INTERN> 655.75590 942.58366 0.00000 365.08103 299.83945 DYNA EXTERN> -1827.76838 -3684.27117 0.00000 -2563.10225 0.00000 DYNA PRESS> 0.00000 -1374.23213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607200 UPDECI: Nonbond update at step 607220 UPDECI: Nonbond update at step 607240 UPDECI: Nonbond update at step 607260 UPDECI: Nonbond update at step 607280 DYNA> 607300 1214.60000 -3776.20438 2036.30819 -5812.51258 298.44674 DYNA PROP> 20.93712 -3758.22555 2093.97895 17.97884 2019.99289 DYNA INTERN> 658.06003 923.86867 0.00000 365.57519 315.13453 DYNA EXTERN> -1836.77787 -3666.77700 0.00000 -2571.59613 0.00000 DYNA PRESS> 0.00000 -1346.66193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607300 UPDECI: Nonbond update at step 607320 UPDECI: Nonbond update at step 607340 UPDECI: Nonbond update at step 607360 UPDECI: Nonbond update at step 607380 DYNA> 607400 1214.80000 -3778.00704 2063.36513 -5841.37216 302.41228 DYNA PROP> 20.66671 -3757.82636 2119.03962 20.18067 2118.80842 DYNA INTERN> 649.83655 958.04760 0.00000 366.74189 299.57288 DYNA EXTERN> -1871.83698 -3669.31299 0.00000 -2574.42112 0.00000 DYNA PRESS> 0.00000 -1412.53895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 607400 1214.80000 -3778.00704 2063.36513 -5841.37216 302.41228 DYNA PROP> 20.66671 -3759.06782 2119.03962 18.93922 2118.80842 DYNA INTERN> 649.83655 958.04760 0.00000 366.74189 299.57288 DYNA EXTERN> -1871.83698 -3669.31299 0.00000 -2574.42112 0.00000 DYNA PRESS> 0.00000 -1412.53895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607400 UPDECI: Nonbond update at step 607420 UPDECI: Nonbond update at step 607440 UPDECI: Nonbond update at step 607460 UPDECI: Nonbond update at step 607480 DYNA> 607500 1215.00000 -3775.91892 2011.16309 -5787.08200 294.76141 DYNA PROP> 21.16985 -3758.46846 2069.27375 17.45046 2148.92487 DYNA INTERN> 660.37818 947.36809 0.00000 391.30642 295.10755 DYNA EXTERN> -1837.80487 -3664.69062 0.00000 -2578.74675 0.00000 DYNA PRESS> 0.00000 -1432.61658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607500 UPDECI: Nonbond update at step 607520 UPDECI: Nonbond update at step 607540 UPDECI: Nonbond update at step 607560 UPDECI: Nonbond update at step 607580 DYNA> 607600 1215.20000 -3774.31337 2005.47915 -5779.79251 293.92836 DYNA PROP> 21.24974 -3757.19844 2064.27344 17.11493 3504.52879 DYNA INTERN> 681.43237 953.70912 0.00000 381.58882 319.96131 DYNA EXTERN> -1880.89032 -3674.79986 0.00000 -2560.79396 0.00000 DYNA PRESS> 0.00000 -2336.35253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 607600 1215.20000 -3774.31337 2005.47915 -5779.79251 293.92836 DYNA PROP> 21.24974 -3758.71203 2064.27344 15.60134 3504.52879 DYNA INTERN> 681.43237 953.70912 0.00000 381.58882 319.96131 DYNA EXTERN> -1880.89032 -3674.79986 0.00000 -2560.79396 0.00000 DYNA PRESS> 0.00000 -2336.35253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607600 UPDECI: Nonbond update at step 607620 UPDECI: Nonbond update at step 607640 UPDECI: Nonbond update at step 607660 UPDECI: Nonbond update at step 607680 DYNA> 607700 1215.40000 -3774.60138 2024.39535 -5798.99673 296.70077 DYNA PROP> 20.76064 -3755.56572 2081.37249 19.03566 539.30251 DYNA INTERN> 651.24672 990.40543 0.00000 370.59146 307.46531 DYNA EXTERN> -1869.15348 -3713.24908 0.00000 -2536.30310 0.00000 DYNA PRESS> 0.00000 -359.53501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607700 UPDECI: Nonbond update at step 607720 UPDECI: Nonbond update at step 607740 UPDECI: Nonbond update at step 607760 UPDECI: Nonbond update at step 607780 DYNA> 607800 1215.60000 -3772.98505 2020.06203 -5793.04707 296.06566 DYNA PROP> 21.07085 -3754.86796 2078.17276 18.11708 2606.06734 DYNA INTERN> 664.36316 978.85323 0.00000 391.50292 311.49283 DYNA EXTERN> -1901.16247 -3702.72572 0.00000 -2535.37102 0.00000 DYNA PRESS> 0.00000 -1737.37823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 607800 1215.60000 -3772.98505 2020.06203 -5793.04707 296.06566 DYNA PROP> 21.07085 -3755.31164 2078.17276 17.67340 2606.06734 DYNA INTERN> 664.36316 978.85323 0.00000 391.50292 311.49283 DYNA EXTERN> -1901.16247 -3702.72572 0.00000 -2535.37102 0.00000 DYNA PRESS> 0.00000 -1737.37823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607800 UPDECI: Nonbond update at step 607820 UPDECI: Nonbond update at step 607840 UPDECI: Nonbond update at step 607860 UPDECI: Nonbond update at step 607880 DYNA> 607900 1215.80000 -3772.80554 2055.78849 -5828.59402 301.30183 DYNA PROP> 21.18359 -3754.55508 2113.95737 18.25046 903.34571 DYNA INTERN> 654.75734 946.13544 0.00000 403.07912 284.55283 DYNA EXTERN> -1880.36699 -3703.09393 0.00000 -2533.65784 0.00000 DYNA PRESS> 0.00000 -602.23048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 607900 UPDECI: Nonbond update at step 607920 UPDECI: Nonbond update at step 607940 UPDECI: Nonbond update at step 607960 UPDECI: Nonbond update at step 607980 DYNA> 608000 1216.00000 -3772.12307 2028.48078 -5800.60385 297.29954 DYNA PROP> 21.23816 -3754.38423 2087.54591 17.73884 2650.13274 DYNA INTERN> 670.49583 949.45825 0.00000 362.11918 311.27903 DYNA EXTERN> -1885.44595 -3679.64473 0.00000 -2528.86545 0.00000 DYNA PRESS> 0.00000 -1766.75516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1216.00000 -3775.68195 2038.68340 -5814.36535 298.79486 AVER PROP> 20.98782 -3756.67172 2095.72385 19.01023 2104.08771 AVER INTERN> 659.75484 942.22580 0.00000 383.46592 305.31194 AVER EXTERN> -1852.49514 -3694.71499 0.00000 -2557.91371 0.00000 AVER PRESS> 0.00000 -1402.72514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1216.00000 1.67444 23.32042 23.62695 3.41790 FLUC PROP> 0.19414 1.45342 22.81698 1.02981 732.23144 FLUC INTERN> 17.69775 20.75173 0.00000 13.02793 11.70801 FLUC EXTERN> 26.37704 26.48167 0.00000 18.73267 0.00000 FLUC PRESS> 0.00000 488.15429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.91537332E-03 3.91537332E-03 E AT STEP 0 : -3758.6314 -3758.6314 CORR. COEFFICIENT : 0.77766521 0.77766521 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 608000 1216.00000 -3772.12307 2028.48078 -5800.60385 297.29954 DYNA PROP> 21.23816 -3750.99241 2087.54591 21.13066 2650.13274 DYNA INTERN> 670.49583 949.45825 0.00000 362.11918 311.27903 DYNA EXTERN> -1885.44595 -3679.64473 0.00000 -2528.86545 0.00000 DYNA PRESS> 0.00000 -1766.75516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608000 UPDECI: Nonbond update at step 608020 UPDECI: Nonbond update at step 608040 UPDECI: Nonbond update at step 608060 UPDECI: Nonbond update at step 608080 DYNA> 608100 1216.20000 -3772.67894 2065.73323 -5838.41217 302.75936 DYNA PROP> 21.47885 -3754.36844 2124.38105 18.31050 1986.40800 DYNA INTERN> 696.18786 930.77474 0.00000 387.64982 295.32743 DYNA EXTERN> -1917.71800 -3694.25940 0.00000 -2536.37463 0.00000 DYNA PRESS> 0.00000 -1324.27200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608100 UPDECI: Nonbond update at step 608120 UPDECI: Nonbond update at step 608140 UPDECI: Nonbond update at step 608160 UPDECI: Nonbond update at step 608180 DYNA> 608200 1216.40000 -3774.48800 2083.13197 -5857.61996 305.30936 DYNA PROP> 21.08334 -3754.04858 2140.58005 20.43941 2148.84702 DYNA INTERN> 663.76749 910.47753 0.00000 376.14305 287.47772 DYNA EXTERN> -1838.35721 -3723.28956 0.00000 -2533.83898 0.00000 DYNA PRESS> 0.00000 -1432.56468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 608200 1216.40000 -3774.48800 2083.13197 -5857.61996 305.30936 DYNA PROP> 21.08334 -3754.26796 2140.58005 20.22003 2148.84702 DYNA INTERN> 663.76749 910.47753 0.00000 376.14305 287.47772 DYNA EXTERN> -1838.35721 -3723.28956 0.00000 -2533.83898 0.00000 DYNA PRESS> 0.00000 -1432.56468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608200 UPDECI: Nonbond update at step 608220 UPDECI: Nonbond update at step 608240 UPDECI: Nonbond update at step 608260 UPDECI: Nonbond update at step 608280 DYNA> 608300 1216.60000 -3775.09538 2059.17107 -5834.26645 301.79759 DYNA PROP> 21.28554 -3755.45349 2117.53068 19.64189 2866.38156 DYNA INTERN> 682.48552 958.65933 0.00000 359.75592 282.31647 DYNA EXTERN> -1876.55727 -3691.12324 0.00000 -2549.80318 0.00000 DYNA PRESS> 0.00000 -1910.92104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608300 UPDECI: Nonbond update at step 608320 UPDECI: Nonbond update at step 608340 UPDECI: Nonbond update at step 608360 UPDECI: Nonbond update at step 608380 DYNA> 608400 1216.80000 -3775.41571 2049.58384 -5824.99955 300.39246 DYNA PROP> 21.09151 -3755.41304 2107.09179 20.00267 1782.53253 DYNA INTERN> 669.42873 919.68622 0.00000 371.89944 304.56476 DYNA EXTERN> -1838.37161 -3702.51313 0.00000 -2549.69396 0.00000 DYNA PRESS> 0.00000 -1188.35502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 608400 1216.80000 -3775.41571 2049.58384 -5824.99955 300.39246 DYNA PROP> 21.09151 -3749.31100 2107.09179 26.10471 1782.53253 DYNA INTERN> 669.42873 919.68622 0.00000 371.89944 304.56476 DYNA EXTERN> -1838.37161 -3702.51313 0.00000 -2549.69396 0.00000 DYNA PRESS> 0.00000 -1188.35502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608400 UPDECI: Nonbond update at step 608420 UPDECI: Nonbond update at step 608440 UPDECI: Nonbond update at step 608460 UPDECI: Nonbond update at step 608480 DYNA> 608500 1217.00000 -3776.94531 2097.38466 -5874.32997 307.39827 DYNA PROP> 20.79163 -3755.46360 2153.94011 21.48172 1242.16957 DYNA INTERN> 646.98445 943.00756 0.00000 374.28481 289.68288 DYNA EXTERN> -1823.26724 -3758.90626 0.00000 -2546.11616 0.00000 DYNA PRESS> 0.00000 -828.11304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608500 UPDECI: Nonbond update at step 608520 UPDECI: Nonbond update at step 608540 UPDECI: Nonbond update at step 608560 UPDECI: Nonbond update at step 608580 DYNA> 608600 1217.20000 -3774.61922 2023.52988 -5798.14910 296.57392 DYNA PROP> 21.04634 -3756.19094 2082.37587 18.42827 2741.86356 DYNA INTERN> 681.39922 966.99224 0.00000 400.94878 302.90840 DYNA EXTERN> -1866.87207 -3721.74095 0.00000 -2561.78473 0.00000 DYNA PRESS> 0.00000 -1827.90904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 608600 1217.20000 -3774.61922 2023.52988 -5798.14910 296.57392 DYNA PROP> 21.04634 -3759.15957 2082.37587 15.45965 2741.86356 DYNA INTERN> 681.39922 966.99224 0.00000 400.94878 302.90840 DYNA EXTERN> -1866.87207 -3721.74095 0.00000 -2561.78473 0.00000 DYNA PRESS> 0.00000 -1827.90904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608600 UPDECI: Nonbond update at step 608620 UPDECI: Nonbond update at step 608640 UPDECI: Nonbond update at step 608660 UPDECI: Nonbond update at step 608680 DYNA> 608700 1217.40000 -3775.08730 2030.98101 -5806.06831 297.66598 DYNA PROP> 21.27902 -3756.74917 2089.58296 18.33813 4274.19362 DYNA INTERN> 702.36778 952.49736 0.00000 374.18346 306.90035 DYNA EXTERN> -1853.36748 -3717.06326 0.00000 -2571.58653 0.00000 DYNA PRESS> 0.00000 -2849.46241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608700 UPDECI: Nonbond update at step 608720 UPDECI: Nonbond update at step 608740 UPDECI: Nonbond update at step 608760 UPDECI: Nonbond update at step 608780 DYNA> 608800 1217.60000 -3775.29603 2045.70654 -5821.00257 299.82419 DYNA PROP> 21.24252 -3756.82991 2104.28907 18.46612 2701.33412 DYNA INTERN> 659.34762 962.62956 0.00000 377.22446 319.41491 DYNA EXTERN> -1865.38283 -3710.57619 0.00000 -2563.66009 0.00000 DYNA PRESS> 0.00000 -1800.88941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 608800 1217.60000 -3775.29603 2045.70654 -5821.00257 299.82419 DYNA PROP> 21.24252 -3761.33481 2104.28907 13.96122 2701.33412 DYNA INTERN> 659.34762 962.62956 0.00000 377.22446 319.41491 DYNA EXTERN> -1865.38283 -3710.57619 0.00000 -2563.66009 0.00000 DYNA PRESS> 0.00000 -1800.88941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608800 UPDECI: Nonbond update at step 608820 UPDECI: Nonbond update at step 608840 UPDECI: Nonbond update at step 608860 UPDECI: Nonbond update at step 608880 DYNA> 608900 1217.80000 -3775.85584 2029.53113 -5805.38697 297.45348 DYNA PROP> 21.03890 -3756.13331 2087.02106 19.72253 2743.01672 DYNA INTERN> 645.21063 975.48164 0.00000 374.35531 312.87736 DYNA EXTERN> -1858.97457 -3702.62582 0.00000 -2551.71152 0.00000 DYNA PRESS> 0.00000 -1828.67781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 608900 UPDECI: Nonbond update at step 608920 UPDECI: Nonbond update at step 608940 UPDECI: Nonbond update at step 608960 UPDECI: Nonbond update at step 608980 DYNA> 609000 1218.00000 -3776.63615 2047.00171 -5823.63786 300.01401 DYNA PROP> 20.93687 -3755.70768 2104.01940 20.92847 257.59560 DYNA INTERN> 659.30645 917.37177 0.00000 383.50910 305.87766 DYNA EXTERN> -1816.29909 -3736.57018 0.00000 -2536.83357 0.00000 DYNA PRESS> 0.00000 -171.73040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1218.00000 -3774.92676 2045.85707 -5820.78383 299.84625 AVER PROP> 21.16514 -3755.55845 2103.95366 19.36831 2138.96326 AVER INTERN> 666.79622 947.47986 0.00000 379.11417 305.10216 AVER EXTERN> -1850.47160 -3719.63552 0.00000 -2549.16910 0.00000 AVER PRESS> 0.00000 -1425.97550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1218.00000 1.31283 24.33140 24.78816 3.56608 FLUC PROP> 0.19967 0.93825 23.76261 1.01610 787.80425 FLUC INTERN> 16.45153 18.82942 0.00000 13.69651 11.26827 FLUC EXTERN> 23.76589 18.90171 0.00000 12.44157 0.00000 FLUC PRESS> 0.00000 525.20283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.88221435E-03 -2.88221435E-03 E AT STEP 0 : -3754.1159 -3754.1159 CORR. COEFFICIENT : -0.88678280 -0.88678280 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 609000 1218.00000 -3776.63615 2047.00171 -5823.63786 300.01401 DYNA PROP> 20.93687 -3754.41024 2104.01940 22.22592 257.59560 DYNA INTERN> 659.30645 917.37177 0.00000 383.50910 305.87766 DYNA EXTERN> -1816.29909 -3736.57018 0.00000 -2536.83357 0.00000 DYNA PRESS> 0.00000 -171.73040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609000 UPDECI: Nonbond update at step 609020 UPDECI: Nonbond update at step 609040 UPDECI: Nonbond update at step 609060 UPDECI: Nonbond update at step 609080 DYNA> 609100 1218.20000 -3775.67779 2011.21392 -5786.89171 294.76886 DYNA PROP> 21.53411 -3756.46375 2069.78115 19.21404 1755.22963 DYNA INTERN> 707.18135 902.00851 0.00000 381.81863 310.07042 DYNA EXTERN> -1814.51611 -3709.89803 0.00000 -2563.55648 0.00000 DYNA PRESS> 0.00000 -1170.15308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609100 UPDECI: Nonbond update at step 609120 UPDECI: Nonbond update at step 609140 UPDECI: Nonbond update at step 609160 UPDECI: Nonbond update at step 609180 DYNA> 609200 1218.40000 -3773.37336 2012.68500 -5786.05836 294.98447 DYNA PROP> 21.61737 -3756.08794 2073.38812 17.28542 3013.76118 DYNA INTERN> 681.38587 943.83530 0.00000 391.91599 312.97233 DYNA EXTERN> -1845.50535 -3695.80295 0.00000 -2574.85954 0.00000 DYNA PRESS> 0.00000 -2009.17412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 609200 1218.40000 -3773.37336 2012.68500 -5786.05836 294.98447 DYNA PROP> 21.61737 -3749.36250 2073.38812 24.01086 3013.76118 DYNA INTERN> 681.38587 943.83530 0.00000 391.91599 312.97233 DYNA EXTERN> -1845.50535 -3695.80295 0.00000 -2574.85954 0.00000 DYNA PRESS> 0.00000 -2009.17412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609200 UPDECI: Nonbond update at step 609220 UPDECI: Nonbond update at step 609240 UPDECI: Nonbond update at step 609260 UPDECI: Nonbond update at step 609280 DYNA> 609300 1218.60000 -3775.48168 2028.92434 -5804.40602 297.36455 DYNA PROP> 21.36356 -3755.17100 2087.40526 20.31068 2363.68919 DYNA INTERN> 673.17991 935.11948 0.00000 377.81355 318.54077 DYNA EXTERN> -1832.89713 -3719.50674 0.00000 -2556.65587 0.00000 DYNA PRESS> 0.00000 -1575.79280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609300 UPDECI: Nonbond update at step 609320 UPDECI: Nonbond update at step 609340 UPDECI: Nonbond update at step 609360 UPDECI: Nonbond update at step 609380 DYNA> 609400 1218.80000 -3772.30503 2054.20488 -5826.50992 301.06973 DYNA PROP> 21.57500 -3753.76915 2114.02951 18.53588 2615.50959 DYNA INTERN> 684.04095 932.67809 0.00000 394.68207 292.37802 DYNA EXTERN> -1871.75825 -3729.82735 0.00000 -2528.70345 0.00000 DYNA PRESS> 0.00000 -1743.67306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 609400 1218.80000 -3772.30503 2054.20488 -5826.50992 301.06973 DYNA PROP> 21.57500 -3753.68366 2114.02951 18.62137 2615.50959 DYNA INTERN> 684.04095 932.67809 0.00000 394.68207 292.37802 DYNA EXTERN> -1871.75825 -3729.82735 0.00000 -2528.70345 0.00000 DYNA PRESS> 0.00000 -1743.67306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609400 UPDECI: Nonbond update at step 609420 UPDECI: Nonbond update at step 609440 UPDECI: Nonbond update at step 609460 UPDECI: Nonbond update at step 609480 DYNA> 609500 1219.00000 -3773.83997 2049.02818 -5822.86815 300.31102 DYNA PROP> 21.31819 -3753.05176 2107.54636 20.78821 2609.34664 DYNA INTERN> 674.23841 946.48218 0.00000 368.33017 309.07252 DYNA EXTERN> -1863.49283 -3737.35503 0.00000 -2520.14358 0.00000 DYNA PRESS> 0.00000 -1739.56443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609500 UPDECI: Nonbond update at step 609520 UPDECI: Nonbond update at step 609540 UPDECI: Nonbond update at step 609560 UPDECI: Nonbond update at step 609580 DYNA> 609600 1219.20000 -3771.67198 2045.34686 -5817.01883 299.77148 DYNA PROP> 21.72705 -3753.09608 2105.70090 18.57590 2107.23568 DYNA INTERN> 695.17534 938.29319 0.00000 381.92092 307.78949 DYNA EXTERN> -1879.97130 -3744.20943 0.00000 -2516.01704 0.00000 DYNA PRESS> 0.00000 -1404.82379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 609600 1219.20000 -3771.67198 2045.34686 -5817.01883 299.77148 DYNA PROP> 21.72705 -3750.40879 2105.70090 21.26319 2107.23568 DYNA INTERN> 695.17534 938.29319 0.00000 381.92092 307.78949 DYNA EXTERN> -1879.97130 -3744.20943 0.00000 -2516.01704 0.00000 DYNA PRESS> 0.00000 -1404.82379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609600 UPDECI: Nonbond update at step 609620 UPDECI: Nonbond update at step 609640 UPDECI: Nonbond update at step 609660 UPDECI: Nonbond update at step 609680 DYNA> 609700 1219.40000 -3772.24755 2063.34877 -5835.59632 302.40988 DYNA PROP> 21.78812 -3753.85751 2123.80827 18.39003 1521.75076 DYNA INTERN> 688.14830 959.81685 0.00000 381.58368 282.64540 DYNA EXTERN> -1889.50099 -3737.90334 0.00000 -2520.38621 0.00000 DYNA PRESS> 0.00000 -1014.50051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609700 UPDECI: Nonbond update at step 609720 UPDECI: Nonbond update at step 609740 UPDECI: Nonbond update at step 609760 UPDECI: Nonbond update at step 609780 DYNA> 609800 1219.60000 -3773.98205 2051.72297 -5825.70501 300.70597 DYNA PROP> 21.29547 -3753.31545 2110.71826 20.66659 1963.77045 DYNA INTERN> 656.06717 976.82927 0.00000 398.99835 293.97922 DYNA EXTERN> -1873.96740 -3743.60874 0.00000 -2534.00289 0.00000 DYNA PRESS> 0.00000 -1309.18030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 609800 1219.60000 -3773.98205 2051.72297 -5825.70501 300.70597 DYNA PROP> 21.29547 -3751.36994 2110.71826 22.61211 1963.77045 DYNA INTERN> 656.06717 976.82927 0.00000 398.99835 293.97922 DYNA EXTERN> -1873.96740 -3743.60874 0.00000 -2534.00289 0.00000 DYNA PRESS> 0.00000 -1309.18030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609800 UPDECI: Nonbond update at step 609820 UPDECI: Nonbond update at step 609840 UPDECI: Nonbond update at step 609860 UPDECI: Nonbond update at step 609880 DYNA> 609900 1219.80000 -3771.81172 2023.49837 -5795.31009 296.56930 DYNA PROP> 21.45472 -3752.99158 2083.34207 18.82014 528.80757 DYNA INTERN> 676.59434 939.70575 0.00000 399.81646 318.53338 DYNA EXTERN> -1867.52844 -3728.97901 0.00000 -2533.45258 0.00000 DYNA PRESS> 0.00000 -352.53838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 609900 UPDECI: Nonbond update at step 609920 UPDECI: Nonbond update at step 609940 UPDECI: Nonbond update at step 609960 UPDECI: Nonbond update at step 609980 DYNA> 610000 1220.00000 -3771.84249 2010.21907 -5782.06156 294.62305 DYNA PROP> 21.54072 -3753.18330 2070.12098 18.65919 2674.29116 DYNA INTERN> 701.63093 908.66635 0.00000 404.83434 313.82576 DYNA EXTERN> -1864.20784 -3702.86133 0.00000 -2543.94978 0.00000 DYNA PRESS> 0.00000 -1782.86077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1220.00000 -3773.89197 2046.57288 -5820.46485 299.95116 AVER PROP> 21.37910 -3754.21527 2105.61109 19.67669 2082.82462 AVER INTERN> 672.74159 940.08617 0.00000 387.95334 303.46105 AVER EXTERN> -1859.09351 -3725.52345 0.00000 -2540.09004 0.00000 AVER PRESS> 0.00000 -1388.54974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1220.00000 1.64322 24.28855 24.86229 3.55979 FLUC PROP> 0.23769 1.29850 23.68326 1.24289 746.84815 FLUC INTERN> 18.38732 19.29974 0.00000 14.27394 11.61912 FLUC EXTERN> 22.89816 23.02873 0.00000 20.00916 0.00000 FLUC PRESS> 0.00000 497.89876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.94599936E-03 3.94599936E-03 E AT STEP 0 : -3756.1902 -3756.1902 CORR. COEFFICIENT : 0.87725188 0.87725188 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 610000 1220.00000 -3771.84249 2010.21907 -5782.06156 294.62305 DYNA PROP> 21.54072 -3749.10833 2070.12098 22.73416 2674.29116 DYNA INTERN> 701.63093 908.66635 0.00000 404.83434 313.82576 DYNA EXTERN> -1864.20784 -3702.86133 0.00000 -2543.94978 0.00000 DYNA PRESS> 0.00000 -1782.86077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610000 UPDECI: Nonbond update at step 610020 UPDECI: Nonbond update at step 610040 UPDECI: Nonbond update at step 610060 UPDECI: Nonbond update at step 610080 DYNA> 610100 1220.20000 -3774.27690 2069.64183 -5843.91873 303.33221 DYNA PROP> 21.09482 -3753.02095 2127.03807 21.25596 1511.50820 DYNA INTERN> 650.37555 943.84787 0.00000 380.78241 289.25195 DYNA EXTERN> -1875.58600 -3692.26051 0.00000 -2540.32999 0.00000 DYNA PRESS> 0.00000 -1007.67213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610100 UPDECI: Nonbond update at step 610120 UPDECI: Nonbond update at step 610140 UPDECI: Nonbond update at step 610160 UPDECI: Nonbond update at step 610180 DYNA> 610200 1220.40000 -3773.52994 2075.23201 -5848.76195 304.15152 DYNA PROP> 21.29039 -3753.34349 2133.63228 20.18645 1943.03982 DYNA INTERN> 660.59675 917.83332 0.00000 364.05139 302.19295 DYNA EXTERN> -1851.24477 -3708.79913 0.00000 -2533.39246 0.00000 DYNA PRESS> 0.00000 -1295.35988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 610200 1220.40000 -3773.52994 2075.23201 -5848.76195 304.15152 DYNA PROP> 21.29039 -3754.54234 2133.63228 18.98760 1943.03982 DYNA INTERN> 660.59675 917.83332 0.00000 364.05139 302.19295 DYNA EXTERN> -1851.24477 -3708.79913 0.00000 -2533.39246 0.00000 DYNA PRESS> 0.00000 -1295.35988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610200 UPDECI: Nonbond update at step 610220 UPDECI: Nonbond update at step 610240 UPDECI: Nonbond update at step 610260 UPDECI: Nonbond update at step 610280 DYNA> 610300 1220.60000 -3772.57972 2031.80223 -5804.38195 297.78634 DYNA PROP> 21.49477 -3753.33564 2091.39169 19.24408 3770.86102 DYNA INTERN> 692.51142 935.22890 0.00000 378.08783 301.70416 DYNA EXTERN> -1875.15196 -3696.14101 0.00000 -2540.62129 0.00000 DYNA PRESS> 0.00000 -2513.90735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610300 UPDECI: Nonbond update at step 610320 UPDECI: Nonbond update at step 610340 UPDECI: Nonbond update at step 610360 UPDECI: Nonbond update at step 610380 DYNA> 610400 1220.80000 -3774.60508 2056.39461 -5830.99969 301.39066 DYNA PROP> 20.84420 -3753.57832 2114.42116 21.02675 2382.08888 DYNA INTERN> 647.98574 986.83925 0.00000 378.99462 297.52279 DYNA EXTERN> -1872.11044 -3714.18417 0.00000 -2556.04748 0.00000 DYNA PRESS> 0.00000 -1588.05926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 610400 1220.80000 -3774.60508 2056.39461 -5830.99969 301.39066 DYNA PROP> 20.84420 -3761.08173 2114.42116 13.52335 2382.08888 DYNA INTERN> 647.98574 986.83925 0.00000 378.99462 297.52279 DYNA EXTERN> -1872.11044 -3714.18417 0.00000 -2556.04748 0.00000 DYNA PRESS> 0.00000 -1588.05926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610400 UPDECI: Nonbond update at step 610420 UPDECI: Nonbond update at step 610440 UPDECI: Nonbond update at step 610460 UPDECI: Nonbond update at step 610480 DYNA> 610500 1221.00000 -3772.89845 2026.79567 -5799.69411 297.05256 DYNA PROP> 21.22603 -3754.15639 2085.79119 18.74206 1141.68426 DYNA INTERN> 656.62312 966.43559 0.00000 405.64334 290.82073 DYNA EXTERN> -1876.94411 -3701.70703 0.00000 -2540.56576 0.00000 DYNA PRESS> 0.00000 -761.12284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610500 UPDECI: Nonbond update at step 610520 UPDECI: Nonbond update at step 610540 UPDECI: Nonbond update at step 610560 UPDECI: Nonbond update at step 610580 DYNA> 610600 1221.20000 -3771.51606 2066.13771 -5837.65377 302.81864 DYNA PROP> 21.33644 -3752.91199 2125.63218 18.60407 4120.08164 DYNA INTERN> 680.30546 960.09321 0.00000 357.10866 322.07669 DYNA EXTERN> -1890.57907 -3734.00717 0.00000 -2532.65156 0.00000 DYNA PRESS> 0.00000 -2746.72109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 610600 1221.20000 -3771.51606 2066.13771 -5837.65377 302.81864 DYNA PROP> 21.33644 -3750.97168 2125.63218 20.54438 4120.08164 DYNA INTERN> 680.30546 960.09321 0.00000 357.10866 322.07669 DYNA EXTERN> -1890.57907 -3734.00717 0.00000 -2532.65156 0.00000 DYNA PRESS> 0.00000 -2746.72109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610600 UPDECI: Nonbond update at step 610620 UPDECI: Nonbond update at step 610640 UPDECI: Nonbond update at step 610660 UPDECI: Nonbond update at step 610680 DYNA> 610700 1221.40000 -3769.83221 2019.52262 -5789.35483 295.98661 DYNA PROP> 21.52456 -3752.61030 2079.82782 17.22191 888.27991 DYNA INTERN> 688.06064 939.10969 0.00000 390.16627 309.84340 DYNA EXTERN> -1867.82650 -3733.26396 0.00000 -2515.44436 0.00000 DYNA PRESS> 0.00000 -592.18661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610700 UPDECI: Nonbond update at step 610720 UPDECI: Nonbond update at step 610740 UPDECI: Nonbond update at step 610760 UPDECI: Nonbond update at step 610780 DYNA> 610800 1221.60000 -3773.91172 2085.97410 -5859.88582 305.72591 DYNA PROP> 21.06724 -3752.95667 2143.78317 20.95505 2384.57122 DYNA INTERN> 666.60221 916.55531 0.00000 386.53237 295.91572 DYNA EXTERN> -1866.20514 -3729.92894 0.00000 -2529.35736 0.00000 DYNA PRESS> 0.00000 -1589.71415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 610800 1221.60000 -3773.91172 2085.97410 -5859.88582 305.72591 DYNA PROP> 21.06724 -3750.31257 2143.78317 23.59915 2384.57122 DYNA INTERN> 666.60221 916.55531 0.00000 386.53237 295.91572 DYNA EXTERN> -1866.20514 -3729.92894 0.00000 -2529.35736 0.00000 DYNA PRESS> 0.00000 -1589.71415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610800 UPDECI: Nonbond update at step 610820 UPDECI: Nonbond update at step 610840 UPDECI: Nonbond update at step 610860 UPDECI: Nonbond update at step 610880 DYNA> 610900 1221.80000 -3772.42641 2057.56826 -5829.99467 301.56268 DYNA PROP> 21.38134 -3752.36742 2116.49450 20.05900 2314.43000 DYNA INTERN> 659.05061 972.08673 0.00000 384.23509 312.35689 DYNA EXTERN> -1894.94151 -3751.84930 0.00000 -2510.93318 0.00000 DYNA PRESS> 0.00000 -1542.95333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 610900 UPDECI: Nonbond update at step 610920 UPDECI: Nonbond update at step 610940 UPDECI: Nonbond update at step 610960 UPDECI: Nonbond update at step 610980 DYNA> 611000 1222.00000 -3773.36890 2097.50625 -5870.87516 307.41609 DYNA PROP> 21.29754 -3753.07737 2155.36403 20.29153 2185.02374 DYNA INTERN> 686.26009 919.86111 0.00000 364.83607 290.09072 DYNA EXTERN> -1854.50253 -3754.09767 0.00000 -2523.32295 0.00000 DYNA PRESS> 0.00000 -1456.68250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1222.00000 -3772.62889 2051.05111 -5823.68000 300.60750 AVER PROP> 21.34671 -3753.02080 2109.87808 19.60809 2050.72423 AVER INTERN> 672.89218 940.73902 0.00000 378.77281 307.21180 AVER EXTERN> -1872.15026 -3719.04432 0.00000 -2532.10124 0.00000 AVER PRESS> 0.00000 -1367.14949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1222.00000 1.15122 24.11178 24.63041 3.53389 FLUC PROP> 0.21221 0.50621 23.50364 1.11629 851.20097 FLUC INTERN> 17.69140 19.92911 0.00000 11.55826 12.28435 FLUC EXTERN> 20.33012 22.39696 0.00000 12.49916 0.00000 FLUC PRESS> 0.00000 567.46731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.47943615E-04 7.47943615E-04 E AT STEP 0 : -3753.3951 -3753.3951 CORR. COEFFICIENT : 0.42652490 0.42652490 VELOCITIES HAVE BEEN SCALED - 0.99029 OLD TEMPERATURE - 307.4161 NEW TEMPERATURE - 301.4771 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755508E-02 53.299686 VELOCITY : 4.90948888E-14 -3.69344521E-14 1.57157232E-04 ANGULAR MOMENTUM : 3.9434299 -21.952807 1.75313088E-08 KINETIC ENERGY : 3.49979646E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 611000 1222.00000 -3813.89146 2056.98370 -5870.87516 301.47700 DYNA PROP> 21.29754 -3794.61430 2114.83228 19.27716 2180.47972 DYNA INTERN> 686.26009 919.86111 0.00000 364.83607 290.09072 DYNA EXTERN> -1854.50253 -3754.09767 0.00000 -2523.32295 0.00000 DYNA PRESS> 0.00000 -1453.65315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611000 UPDECI: Nonbond update at step 611020 UPDECI: Nonbond update at step 611040 UPDECI: Nonbond update at step 611060 UPDECI: Nonbond update at step 611080 DYNA> 611100 1222.20000 -3812.67664 2013.03659 -5825.71323 295.03600 DYNA PROP> 21.46982 -3794.22229 2071.84498 18.45435 1804.20700 DYNA INTERN> 678.28406 944.70559 0.00000 387.45512 299.42152 DYNA EXTERN> -1854.15686 -3745.82440 0.00000 -2535.59826 0.00000 DYNA PRESS> 0.00000 -1202.80466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611100 UPDECI: Nonbond update at step 611120 UPDECI: Nonbond update at step 611140 UPDECI: Nonbond update at step 611160 UPDECI: Nonbond update at step 611180 DYNA> 611200 1222.40000 -3813.31838 2025.07520 -5838.39358 296.80041 DYNA PROP> 21.27264 -3794.52284 2083.73683 18.79554 1417.91443 DYNA INTERN> 666.26638 919.53915 0.00000 396.22668 312.47105 DYNA EXTERN> -1834.57156 -3761.18712 0.00000 -2537.13816 0.00000 DYNA PRESS> 0.00000 -945.27629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 611200 1222.40000 -3813.31838 2025.07520 -5838.39358 296.80041 DYNA PROP> 21.27264 -3788.86696 2083.73683 24.45142 1417.91443 DYNA INTERN> 666.26638 919.53915 0.00000 396.22668 312.47105 DYNA EXTERN> -1834.57156 -3761.18712 0.00000 -2537.13816 0.00000 DYNA PRESS> 0.00000 -945.27629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611200 UPDECI: Nonbond update at step 611220 UPDECI: Nonbond update at step 611240 UPDECI: Nonbond update at step 611260 UPDECI: Nonbond update at step 611280 DYNA> 611300 1222.60000 -3815.26756 2069.57376 -5884.84131 303.32223 DYNA PROP> 21.23272 -3795.13323 2127.15820 20.13433 4495.89090 DYNA INTERN> 689.06653 903.95168 0.00000 387.01056 286.36570 DYNA EXTERN> -1879.21619 -3713.46843 0.00000 -2558.55117 0.00000 DYNA PRESS> 0.00000 -2997.26060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611300 UPDECI: Nonbond update at step 611320 UPDECI: Nonbond update at step 611340 UPDECI: Nonbond update at step 611360 UPDECI: Nonbond update at step 611380 DYNA> 611400 1222.80000 -3812.60195 2013.90129 -5826.50324 295.16273 DYNA PROP> 21.56204 -3795.62913 2074.55428 16.97281 3797.76750 DYNA INTERN> 681.01346 967.07966 0.00000 395.85485 305.00797 DYNA EXTERN> -1874.33125 -3736.24839 0.00000 -2564.87953 0.00000 DYNA PRESS> 0.00000 -2531.84500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 611400 1222.80000 -3812.60195 2013.90129 -5826.50324 295.16273 DYNA PROP> 21.56204 -3789.28718 2074.55428 23.31477 3797.76750 DYNA INTERN> 681.01346 967.07966 0.00000 395.85485 305.00797 DYNA EXTERN> -1874.33125 -3736.24839 0.00000 -2564.87953 0.00000 DYNA PRESS> 0.00000 -2531.84500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611400 UPDECI: Nonbond update at step 611420 UPDECI: Nonbond update at step 611440 UPDECI: Nonbond update at step 611460 UPDECI: Nonbond update at step 611480 DYNA> 611500 1223.00000 -3813.04272 2008.94233 -5821.98506 294.43593 DYNA PROP> 21.37110 -3794.77896 2067.96326 18.26376 2341.38996 DYNA INTERN> 704.31591 921.68841 0.00000 369.78012 288.83449 DYNA EXTERN> -1845.64327 -3701.89913 0.00000 -2559.06159 0.00000 DYNA PRESS> 0.00000 -1560.92664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611500 UPDECI: Nonbond update at step 611520 UPDECI: Nonbond update at step 611540 UPDECI: Nonbond update at step 611560 UPDECI: Nonbond update at step 611580 DYNA> 611600 1223.20000 -3813.07440 2035.40958 -5848.48398 298.31504 DYNA PROP> 21.35855 -3794.18917 2093.58742 18.88523 2281.62347 DYNA INTERN> 693.77794 941.26628 0.00000 387.46507 288.78819 DYNA EXTERN> -1875.70380 -3744.67403 0.00000 -2539.40363 0.00000 DYNA PRESS> 0.00000 -1521.08232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 611600 1223.20000 -3813.07440 2035.40958 -5848.48398 298.31504 DYNA PROP> 21.35855 -3788.19288 2093.58742 24.88152 2281.62347 DYNA INTERN> 693.77794 941.26628 0.00000 387.46507 288.78819 DYNA EXTERN> -1875.70380 -3744.67403 0.00000 -2539.40363 0.00000 DYNA PRESS> 0.00000 -1521.08232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611600 UPDECI: Nonbond update at step 611620 UPDECI: Nonbond update at step 611640 UPDECI: Nonbond update at step 611660 UPDECI: Nonbond update at step 611680 DYNA> 611700 1223.40000 -3814.58955 2050.82911 -5865.41865 300.57497 DYNA PROP> 20.97586 -3793.93700 2107.09590 20.65255 1551.27022 DYNA INTERN> 672.03518 938.98588 0.00000 387.03481 301.25608 DYNA EXTERN> -1887.29754 -3746.71803 0.00000 -2530.71503 0.00000 DYNA PRESS> 0.00000 -1034.18015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611700 UPDECI: Nonbond update at step 611720 UPDECI: Nonbond update at step 611740 UPDECI: Nonbond update at step 611760 UPDECI: Nonbond update at step 611780 DYNA> 611800 1223.60000 -3813.25837 2013.32278 -5826.58115 295.07794 DYNA PROP> 21.19996 -3793.50381 2070.42915 19.75456 1677.96151 DYNA INTERN> 657.20528 948.52421 0.00000 399.87103 297.51929 DYNA EXTERN> -1859.41568 -3746.69122 0.00000 -2523.59405 0.00000 DYNA PRESS> 0.00000 -1118.64101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 611800 1223.60000 -3813.25837 2013.32278 -5826.58115 295.07794 DYNA PROP> 21.19996 -3790.06351 2070.42915 23.19486 1677.96151 DYNA INTERN> 657.20528 948.52421 0.00000 399.87103 297.51929 DYNA EXTERN> -1859.41568 -3746.69122 0.00000 -2523.59405 0.00000 DYNA PRESS> 0.00000 -1118.64101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611800 UPDECI: Nonbond update at step 611820 UPDECI: Nonbond update at step 611840 UPDECI: Nonbond update at step 611860 UPDECI: Nonbond update at step 611880 DYNA> 611900 1223.80000 -3813.35920 2064.01201 -5877.37121 302.50709 DYNA PROP> 21.11723 -3793.73959 2121.35053 19.61961 1991.91052 DYNA INTERN> 653.40787 937.89020 0.00000 378.99477 299.73299 DYNA EXTERN> -1867.39561 -3761.78581 0.00000 -2518.21561 0.00000 DYNA PRESS> 0.00000 -1327.94035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 611900 UPDECI: Nonbond update at step 611920 UPDECI: Nonbond update at step 611940 UPDECI: Nonbond update at step 611960 UPDECI: Nonbond update at step 611980 DYNA> 612000 1224.00000 -3810.63546 2010.92585 -5821.56132 294.72664 DYNA PROP> 21.30420 -3793.51183 2070.29374 17.12364 1966.79800 DYNA INTERN> 650.91902 977.43879 0.00000 398.82157 304.89188 DYNA EXTERN> -1880.09092 -3751.76291 0.00000 -2521.77875 0.00000 DYNA PRESS> 0.00000 -1311.19867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1224.00000 -3813.59841 2030.20322 -5843.80164 297.55198 AVER PROP> 21.21090 -3794.30820 2088.06949 19.29021 2169.20187 AVER INTERN> 667.14126 937.25640 0.00000 388.09751 302.76949 AVER EXTERN> -1861.95253 -3738.21243 0.00000 -2538.90133 0.00000 AVER PRESS> 0.00000 -1446.13458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1224.00000 1.34057 24.98516 25.53697 3.66189 FLUC PROP> 0.24063 0.62709 24.23198 1.25582 724.70355 FLUC INTERN> 18.49968 22.69959 0.00000 11.70196 12.55296 FLUC EXTERN> 20.81224 21.06803 0.00000 14.53001 0.00000 FLUC PRESS> 0.00000 483.13570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.17795231E-03 1.17795231E-03 E AT STEP 0 : -3794.8978 -3794.8978 CORR. COEFFICIENT : 0.54225848 0.54225848 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 612000 1224.00000 -3810.63546 2010.92585 -5821.56132 294.72664 DYNA PROP> 21.30420 -3785.17806 2070.29374 25.45740 1966.79800 DYNA INTERN> 650.91902 977.43879 0.00000 398.82157 304.89188 DYNA EXTERN> -1880.09092 -3751.76291 0.00000 -2521.77875 0.00000 DYNA PRESS> 0.00000 -1311.19867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612000 UPDECI: Nonbond update at step 612020 UPDECI: Nonbond update at step 612040 UPDECI: Nonbond update at step 612060 UPDECI: Nonbond update at step 612080 DYNA> 612100 1224.20000 -3812.24113 2059.52431 -5871.76543 301.84936 DYNA PROP> 21.35052 -3793.15439 2118.05325 19.08674 3528.56513 DYNA INTERN> 691.80820 926.42716 0.00000 395.85279 289.89331 DYNA EXTERN> -1920.20846 -3725.40524 0.00000 -2530.13320 0.00000 DYNA PRESS> 0.00000 -2352.37675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612100 UPDECI: Nonbond update at step 612120 UPDECI: Nonbond update at step 612140 UPDECI: Nonbond update at step 612160 UPDECI: Nonbond update at step 612180 DYNA> 612200 1224.40000 -3813.18751 2047.64870 -5860.83621 300.10884 DYNA PROP> 21.07213 -3794.28847 2105.95007 18.89904 819.50013 DYNA INTERN> 646.98606 918.42931 0.00000 374.98026 314.31563 DYNA EXTERN> -1885.41656 -3706.06745 0.00000 -2524.06347 0.00000 DYNA PRESS> 0.00000 -546.33342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 612200 1224.40000 -3813.18751 2047.64870 -5860.83621 300.10884 DYNA PROP> 21.07213 -3787.67535 2105.95007 25.51216 819.50013 DYNA INTERN> 646.98606 918.42931 0.00000 374.98026 314.31563 DYNA EXTERN> -1885.41656 -3706.06745 0.00000 -2524.06347 0.00000 DYNA PRESS> 0.00000 -546.33342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612200 UPDECI: Nonbond update at step 612220 UPDECI: Nonbond update at step 612240 UPDECI: Nonbond update at step 612260 UPDECI: Nonbond update at step 612280 DYNA> 612300 1224.60000 -3813.55652 2054.24356 -5867.80008 301.07540 DYNA PROP> 21.47179 -3794.03734 2112.87226 19.51918 2655.14980 DYNA INTERN> 664.59175 954.86904 0.00000 395.00572 285.14911 DYNA EXTERN> -1884.02684 -3742.20772 0.00000 -2541.18114 0.00000 DYNA PRESS> 0.00000 -1770.09986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612300 UPDECI: Nonbond update at step 612320 UPDECI: Nonbond update at step 612340 UPDECI: Nonbond update at step 612360 UPDECI: Nonbond update at step 612380 DYNA> 612400 1224.80000 -3814.31515 2062.48898 -5876.80412 302.28387 DYNA PROP> 21.13286 -3793.94881 2120.17480 20.36634 1672.99238 DYNA INTERN> 642.83694 955.46178 0.00000 378.06969 299.26042 DYNA EXTERN> -1879.81741 -3719.54550 0.00000 -2553.07004 0.00000 DYNA PRESS> 0.00000 -1115.32826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 612400 1224.80000 -3814.31515 2062.48898 -5876.80412 302.28387 DYNA PROP> 21.13286 -3788.24602 2120.17480 26.06913 1672.99238 DYNA INTERN> 642.83694 955.46178 0.00000 378.06969 299.26042 DYNA EXTERN> -1879.81741 -3719.54550 0.00000 -2553.07004 0.00000 DYNA PRESS> 0.00000 -1115.32826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612400 UPDECI: Nonbond update at step 612420 UPDECI: Nonbond update at step 612440 UPDECI: Nonbond update at step 612460 UPDECI: Nonbond update at step 612480 DYNA> 612500 1225.00000 -3814.65279 1987.18943 -5801.84222 291.24777 DYNA PROP> 21.18409 -3794.28390 2044.90039 20.36889 962.62229 DYNA INTERN> 652.35425 955.66921 0.00000 382.31405 300.78849 DYNA EXTERN> -1833.25019 -3707.09656 0.00000 -2552.62147 0.00000 DYNA PRESS> 0.00000 -641.74819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612500 UPDECI: Nonbond update at step 612520 UPDECI: Nonbond update at step 612540 UPDECI: Nonbond update at step 612560 UPDECI: Nonbond update at step 612580 DYNA> 612600 1225.20000 -3816.25558 2076.67864 -5892.93421 304.36354 DYNA PROP> 21.11981 -3794.89942 2133.60187 21.35616 777.86115 DYNA INTERN> 649.01274 904.19659 0.00000 397.52399 295.56069 DYNA EXTERN> -1842.16386 -3744.23832 0.00000 -2552.82604 0.00000 DYNA PRESS> 0.00000 -518.57410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 612600 1225.20000 -3816.25558 2076.67864 -5892.93421 304.36354 DYNA PROP> 21.11981 -3799.97039 2133.60187 16.28519 777.86115 DYNA INTERN> 649.01274 904.19659 0.00000 397.52399 295.56069 DYNA EXTERN> -1842.16386 -3744.23832 0.00000 -2552.82604 0.00000 DYNA PRESS> 0.00000 -518.57410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612600 UPDECI: Nonbond update at step 612620 UPDECI: Nonbond update at step 612640 UPDECI: Nonbond update at step 612660 UPDECI: Nonbond update at step 612680 DYNA> 612700 1225.40000 -3813.64652 1989.53949 -5803.18600 291.59220 DYNA PROP> 21.44946 -3795.05796 2048.56240 18.58856 2089.86578 DYNA INTERN> 659.63923 976.19942 0.00000 384.61776 313.19902 DYNA EXTERN> -1868.31404 -3701.75352 0.00000 -2566.77388 0.00000 DYNA PRESS> 0.00000 -1393.24385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612700 UPDECI: Nonbond update at step 612720 UPDECI: Nonbond update at step 612740 UPDECI: Nonbond update at step 612760 UPDECI: Nonbond update at step 612780 DYNA> 612800 1225.60000 -3812.80038 2023.00714 -5835.80752 296.49731 DYNA PROP> 21.51596 -3794.41245 2082.46705 18.38793 2672.60274 DYNA INTERN> 677.47076 941.09362 0.00000 385.59601 303.30334 DYNA EXTERN> -1850.22788 -3729.43501 0.00000 -2563.60836 0.00000 DYNA PRESS> 0.00000 -1781.73516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 612800 1225.60000 -3812.80038 2023.00714 -5835.80752 296.49731 DYNA PROP> 21.51596 -3784.27692 2082.46705 28.52346 2672.60274 DYNA INTERN> 677.47076 941.09362 0.00000 385.59601 303.30334 DYNA EXTERN> -1850.22788 -3729.43501 0.00000 -2563.60836 0.00000 DYNA PRESS> 0.00000 -1781.73516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612800 UPDECI: Nonbond update at step 612820 UPDECI: Nonbond update at step 612840 UPDECI: Nonbond update at step 612860 UPDECI: Nonbond update at step 612880 DYNA> 612900 1225.80000 -3814.29808 2012.92536 -5827.22344 295.01969 DYNA PROP> 20.84998 -3793.44871 2069.49574 20.84936 1636.33909 DYNA INTERN> 644.81182 952.27006 0.00000 358.30787 315.35837 DYNA EXTERN> -1819.25677 -3736.93777 0.00000 -2541.77703 0.00000 DYNA PRESS> 0.00000 -1090.89273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 612900 UPDECI: Nonbond update at step 612920 UPDECI: Nonbond update at step 612940 UPDECI: Nonbond update at step 612960 UPDECI: Nonbond update at step 612980 DYNA> 613000 1226.00000 -3810.45318 2002.78384 -5813.23702 293.53333 DYNA PROP> 21.41122 -3792.55199 2062.76842 17.90119 2755.69351 DYNA INTERN> 694.59402 948.02600 0.00000 364.87327 303.16313 DYNA EXTERN> -1839.00540 -3753.57593 0.00000 -2531.31209 0.00000 DYNA PRESS> 0.00000 -1837.12901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1226.00000 -3813.48419 2026.31782 -5839.80201 296.98253 AVER PROP> 21.31615 -3794.05659 2084.60541 19.42760 2103.99350 AVER INTERN> 669.83629 937.28971 0.00000 382.32389 302.97642 AVER EXTERN> -1860.25475 -3726.28722 0.00000 -2545.68635 0.00000 AVER PRESS> 0.00000 -1402.66233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1226.00000 1.47275 26.69666 27.41153 3.91273 FLUC PROP> 0.26455 0.71666 25.92979 1.38245 719.47132 FLUC INTERN> 19.10078 19.00659 0.00000 12.21442 12.37801 FLUC EXTERN> 23.67323 18.01661 0.00000 14.49169 0.00000 FLUC PRESS> 0.00000 479.64754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.07554652E-05 -6.07554652E-05 E AT STEP 0 : -3794.0262 -3794.0262 CORR. COEFFICIENT : -2.44726925E-02 -2.44726925E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 613000 1226.00000 -3810.45318 2002.78384 -5813.23702 293.53333 DYNA PROP> 21.41122 -3788.77993 2062.76842 21.67325 2755.69351 DYNA INTERN> 694.59402 948.02600 0.00000 364.87327 303.16313 DYNA EXTERN> -1839.00540 -3753.57593 0.00000 -2531.31209 0.00000 DYNA PRESS> 0.00000 -1837.12901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613000 UPDECI: Nonbond update at step 613020 UPDECI: Nonbond update at step 613040 UPDECI: Nonbond update at step 613060 UPDECI: Nonbond update at step 613080 DYNA> 613100 1226.20000 -3812.41855 2053.80415 -5866.22269 301.01100 DYNA PROP> 21.33111 -3792.93059 2111.97243 19.48796 2304.00240 DYNA INTERN> 666.14644 935.52848 0.00000 337.47179 312.63733 DYNA EXTERN> -1847.71941 -3730.61494 0.00000 -2539.67238 0.00000 DYNA PRESS> 0.00000 -1536.00160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613100 UPDECI: Nonbond update at step 613120 UPDECI: Nonbond update at step 613140 UPDECI: Nonbond update at step 613160 UPDECI: Nonbond update at step 613180 DYNA> 613200 1226.40000 -3811.89809 2052.55426 -5864.45235 300.82781 DYNA PROP> 21.31157 -3793.30085 2111.18053 18.59725 2421.72314 DYNA INTERN> 678.30052 910.33312 0.00000 370.78850 316.53130 DYNA EXTERN> -1872.80497 -3714.79808 0.00000 -2552.80274 0.00000 DYNA PRESS> 0.00000 -1614.48209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 613200 1226.40000 -3811.89809 2052.55426 -5864.45235 300.82781 DYNA PROP> 21.31157 -3792.98530 2111.18053 18.91279 2421.72314 DYNA INTERN> 678.30052 910.33312 0.00000 370.78850 316.53130 DYNA EXTERN> -1872.80497 -3714.79808 0.00000 -2552.80274 0.00000 DYNA PRESS> 0.00000 -1614.48209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613200 UPDECI: Nonbond update at step 613220 UPDECI: Nonbond update at step 613240 UPDECI: Nonbond update at step 613260 UPDECI: Nonbond update at step 613280 DYNA> 613300 1226.60000 -3813.45502 2031.16655 -5844.62157 297.69317 DYNA PROP> 21.08644 -3793.22075 2088.60201 20.23426 1273.10580 DYNA INTERN> 660.22618 934.17611 0.00000 375.04075 314.46416 DYNA EXTERN> -1863.71221 -3726.54516 0.00000 -2538.27141 0.00000 DYNA PRESS> 0.00000 -848.73720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613300 UPDECI: Nonbond update at step 613320 UPDECI: Nonbond update at step 613340 UPDECI: Nonbond update at step 613360 UPDECI: Nonbond update at step 613380 DYNA> 613400 1226.80000 -3814.73599 2035.56265 -5850.29865 298.33748 DYNA PROP> 21.19019 -3794.07641 2092.55555 20.65959 1561.24718 DYNA INTERN> 668.28868 917.47536 0.00000 370.72940 313.36755 DYNA EXTERN> -1859.89989 -3714.35960 0.00000 -2545.90015 0.00000 DYNA PRESS> 0.00000 -1040.83145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 613400 1226.80000 -3814.73599 2035.56265 -5850.29865 298.33748 DYNA PROP> 21.19019 -3800.88666 2092.55555 13.84934 1561.24718 DYNA INTERN> 668.28868 917.47536 0.00000 370.72940 313.36755 DYNA EXTERN> -1859.89989 -3714.35960 0.00000 -2545.90015 0.00000 DYNA PRESS> 0.00000 -1040.83145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613400 UPDECI: Nonbond update at step 613420 UPDECI: Nonbond update at step 613440 UPDECI: Nonbond update at step 613460 UPDECI: Nonbond update at step 613480 DYNA> 613500 1227.00000 -3812.89399 2003.34899 -5816.24298 293.61616 DYNA PROP> 21.43706 -3794.91357 2062.55500 17.98043 1653.25853 DYNA INTERN> 653.37134 896.34981 0.00000 397.00790 326.11005 DYNA EXTERN> -1835.24573 -3705.29457 0.00000 -2548.54178 0.00000 DYNA PRESS> 0.00000 -1102.17236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613500 UPDECI: Nonbond update at step 613520 UPDECI: Nonbond update at step 613540 UPDECI: Nonbond update at step 613560 UPDECI: Nonbond update at step 613580 DYNA> 613600 1227.20000 -3815.10088 1987.94552 -5803.04641 291.35858 DYNA PROP> 20.97618 -3794.91456 2044.86952 20.18632 2618.42628 DYNA INTERN> 659.26845 946.09430 0.00000 369.00132 335.99478 DYNA EXTERN> -1837.83301 -3715.84646 0.00000 -2559.72578 0.00000 DYNA PRESS> 0.00000 -1745.61752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 613600 1227.20000 -3815.10088 1987.94552 -5803.04641 291.35858 DYNA PROP> 20.97618 -3799.65564 2044.86952 15.44525 2618.42628 DYNA INTERN> 659.26845 946.09430 0.00000 369.00132 335.99478 DYNA EXTERN> -1837.83301 -3715.84646 0.00000 -2559.72578 0.00000 DYNA PRESS> 0.00000 -1745.61752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613600 UPDECI: Nonbond update at step 613620 UPDECI: Nonbond update at step 613640 UPDECI: Nonbond update at step 613660 UPDECI: Nonbond update at step 613680 DYNA> 613700 1227.40000 -3813.79302 2053.33360 -5867.12662 300.94203 DYNA PROP> 20.98698 -3794.00057 2110.44330 19.79245 2142.10240 DYNA INTERN> 666.26379 901.70691 0.00000 367.93385 308.35556 DYNA EXTERN> -1869.94866 -3669.89417 0.00000 -2571.54389 0.00000 DYNA PRESS> 0.00000 -1428.06827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613700 UPDECI: Nonbond update at step 613720 UPDECI: Nonbond update at step 613740 UPDECI: Nonbond update at step 613760 UPDECI: Nonbond update at step 613780 DYNA> 613800 1227.60000 -3814.58036 2019.24423 -5833.82460 295.94581 DYNA PROP> 20.82460 -3793.33948 2075.42720 21.24088 2198.46923 DYNA INTERN> 631.65090 949.70289 0.00000 389.83005 290.47119 DYNA EXTERN> -1839.38714 -3692.01499 0.00000 -2564.07750 0.00000 DYNA PRESS> 0.00000 -1465.64615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 613800 1227.60000 -3814.58036 2019.24423 -5833.82460 295.94581 DYNA PROP> 20.82460 -3798.95386 2075.42720 15.62650 2198.46923 DYNA INTERN> 631.65090 949.70289 0.00000 389.83005 290.47119 DYNA EXTERN> -1839.38714 -3692.01499 0.00000 -2564.07750 0.00000 DYNA PRESS> 0.00000 -1465.64615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613800 UPDECI: Nonbond update at step 613820 UPDECI: Nonbond update at step 613840 UPDECI: Nonbond update at step 613860 UPDECI: Nonbond update at step 613880 DYNA> 613900 1227.80000 -3811.95210 2049.54820 -5861.50030 300.38723 DYNA PROP> 21.15469 -3792.54081 2108.29226 19.41129 3003.01164 DYNA INTERN> 666.92722 908.83011 0.00000 361.74952 304.15204 DYNA EXTERN> -1834.46591 -3717.70735 0.00000 -2550.98593 0.00000 DYNA PRESS> 0.00000 -2002.00776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 613900 UPDECI: Nonbond update at step 613920 UPDECI: Nonbond update at step 613940 UPDECI: Nonbond update at step 613960 UPDECI: Nonbond update at step 613980 DYNA> 614000 1228.00000 -3812.48905 1999.77801 -5812.26706 293.09278 DYNA PROP> 21.08041 -3792.34247 2057.74130 20.14657 653.42053 DYNA INTERN> 661.36606 959.28623 0.00000 381.01116 293.77942 DYNA EXTERN> -1843.94659 -3705.08573 0.00000 -2558.67760 0.00000 DYNA PRESS> 0.00000 -435.61368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1228.00000 -3813.01645 2024.86826 -5837.88472 296.77008 AVER PROP> 21.26259 -3793.63260 2083.01609 19.38385 2074.99924 AVER INTERN> 665.99044 926.43491 0.00000 372.32213 309.90092 AVER EXTERN> -1848.68421 -3712.18605 0.00000 -2551.66287 0.00000 AVER PRESS> 0.00000 -1383.33283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1228.00000 1.31943 25.12351 25.64667 3.68217 FLUC PROP> 0.20709 0.84238 24.54979 1.14176 809.28294 FLUC INTERN> 17.13110 19.89091 0.00000 13.77180 13.64489 FLUC EXTERN> 14.96078 21.81535 0.00000 11.41073 0.00000 FLUC PRESS> 0.00000 539.52196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.69069336E-04 -1.69069336E-04 E AT STEP 0 : -3793.5480 -3793.5480 CORR. COEFFICIENT : -5.79383462E-02 -5.79383462E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 614000 1228.00000 -3812.48905 1999.77801 -5812.26706 293.09278 DYNA PROP> 21.08041 -3791.80880 2057.74130 20.68025 653.42053 DYNA INTERN> 661.36606 959.28623 0.00000 381.01116 293.77942 DYNA EXTERN> -1843.94659 -3705.08573 0.00000 -2558.67760 0.00000 DYNA PRESS> 0.00000 -435.61368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614000 UPDECI: Nonbond update at step 614020 UPDECI: Nonbond update at step 614040 UPDECI: Nonbond update at step 614060 UPDECI: Nonbond update at step 614080 DYNA> 614100 1228.20000 -3812.95046 2032.17863 -5845.12909 297.84150 DYNA PROP> 20.96144 -3792.33569 2089.60982 20.61477 1906.00672 DYNA INTERN> 661.86064 929.75639 0.00000 399.20076 276.57256 DYNA EXTERN> -1851.18617 -3709.35703 0.00000 -2551.97623 0.00000 DYNA PRESS> 0.00000 -1270.67115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614100 UPDECI: Nonbond update at step 614120 UPDECI: Nonbond update at step 614140 UPDECI: Nonbond update at step 614160 UPDECI: Nonbond update at step 614180 DYNA> 614200 1228.40000 -3811.92065 2019.41850 -5831.33916 295.97135 DYNA PROP> 21.36687 -3792.73638 2078.37833 19.18427 3196.14579 DYNA INTERN> 698.40572 930.70304 0.00000 373.18218 302.14745 DYNA EXTERN> -1870.02158 -3709.98114 0.00000 -2555.77482 0.00000 DYNA PRESS> 0.00000 -2130.76386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 614200 1228.40000 -3811.92065 2019.41850 -5831.33916 295.97135 DYNA PROP> 21.36687 -3790.08474 2078.37833 21.83591 3196.14579 DYNA INTERN> 698.40572 930.70304 0.00000 373.18218 302.14745 DYNA EXTERN> -1870.02158 -3709.98114 0.00000 -2555.77482 0.00000 DYNA PRESS> 0.00000 -2130.76386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614200 UPDECI: Nonbond update at step 614220 UPDECI: Nonbond update at step 614240 UPDECI: Nonbond update at step 614260 UPDECI: Nonbond update at step 614280 DYNA> 614300 1228.60000 -3811.98470 2000.18230 -5812.16700 293.15204 DYNA PROP> 21.49242 -3792.30706 2059.46554 19.67764 1266.68317 DYNA INTERN> 656.16431 997.38874 0.00000 362.56658 285.41497 DYNA EXTERN> -1849.62909 -3721.63145 0.00000 -2542.44105 0.00000 DYNA PRESS> 0.00000 -844.45545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614300 UPDECI: Nonbond update at step 614320 UPDECI: Nonbond update at step 614340 UPDECI: Nonbond update at step 614360 UPDECI: Nonbond update at step 614380 DYNA> 614400 1228.80000 -3811.72225 2008.69427 -5820.41653 294.39957 DYNA PROP> 21.58649 -3791.93879 2067.44725 19.78346 1747.20088 DYNA INTERN> 679.60709 891.25113 0.00000 386.17013 303.90694 DYNA EXTERN> -1828.06799 -3709.70430 0.00000 -2543.57953 0.00000 DYNA PRESS> 0.00000 -1164.80059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 614400 1228.80000 -3811.72225 2008.69427 -5820.41653 294.39957 DYNA PROP> 21.58649 -3791.04417 2067.44725 20.67808 1747.20088 DYNA INTERN> 679.60709 891.25113 0.00000 386.17013 303.90694 DYNA EXTERN> -1828.06799 -3709.70430 0.00000 -2543.57953 0.00000 DYNA PRESS> 0.00000 -1164.80059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614400 UPDECI: Nonbond update at step 614420 UPDECI: Nonbond update at step 614440 UPDECI: Nonbond update at step 614460 UPDECI: Nonbond update at step 614480 DYNA> 614500 1229.00000 -3811.34169 2053.53426 -5864.87595 300.97144 DYNA PROP> 21.47273 -3791.87508 2112.60544 19.46661 2631.52800 DYNA INTERN> 677.40666 911.89732 0.00000 378.23967 291.34326 DYNA EXTERN> -1822.91322 -3747.28741 0.00000 -2553.56222 0.00000 DYNA PRESS> 0.00000 -1754.35200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614500 UPDECI: Nonbond update at step 614520 UPDECI: Nonbond update at step 614540 UPDECI: Nonbond update at step 614560 UPDECI: Nonbond update at step 614580 DYNA> 614600 1229.20000 -3812.31935 1983.67807 -5795.99742 290.73313 DYNA PROP> 21.42408 -3792.74217 2042.55929 19.57718 2546.59046 DYNA INTERN> 694.96601 941.28065 0.00000 370.53831 327.44917 DYNA EXTERN> -1838.90170 -3715.68634 0.00000 -2575.64350 0.00000 DYNA PRESS> 0.00000 -1697.72697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 614600 1229.20000 -3812.31935 1983.67807 -5795.99742 290.73313 DYNA PROP> 21.42408 -3795.29205 2042.55929 17.02731 2546.59046 DYNA INTERN> 694.96601 941.28065 0.00000 370.53831 327.44917 DYNA EXTERN> -1838.90170 -3715.68634 0.00000 -2575.64350 0.00000 DYNA PRESS> 0.00000 -1697.72697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614600 UPDECI: Nonbond update at step 614620 UPDECI: Nonbond update at step 614640 UPDECI: Nonbond update at step 614660 UPDECI: Nonbond update at step 614680 DYNA> 614700 1229.40000 -3811.20502 2003.38611 -5814.59113 293.62160 DYNA PROP> 21.36874 -3792.61125 2063.50666 18.59377 2115.36028 DYNA INTERN> 657.08259 946.86175 0.00000 378.51285 309.71349 DYNA EXTERN> -1832.20459 -3719.24448 0.00000 -2555.31275 0.00000 DYNA PRESS> 0.00000 -1410.24018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614700 UPDECI: Nonbond update at step 614720 UPDECI: Nonbond update at step 614740 UPDECI: Nonbond update at step 614760 UPDECI: Nonbond update at step 614780 DYNA> 614800 1229.60000 -3813.02616 2019.33375 -5832.35990 295.95892 DYNA PROP> 21.32864 -3792.81983 2077.74376 20.20632 1893.76940 DYNA INTERN> 675.46998 924.69530 0.00000 365.91397 305.73744 DYNA EXTERN> -1825.78664 -3700.17834 0.00000 -2578.21161 0.00000 DYNA PRESS> 0.00000 -1262.51293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 614800 1229.60000 -3813.02616 2019.33375 -5832.35990 295.95892 DYNA PROP> 21.32864 -3799.51392 2077.74376 13.51223 1893.76940 DYNA INTERN> 675.46998 924.69530 0.00000 365.91397 305.73744 DYNA EXTERN> -1825.78664 -3700.17834 0.00000 -2578.21161 0.00000 DYNA PRESS> 0.00000 -1262.51293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614800 UPDECI: Nonbond update at step 614820 UPDECI: Nonbond update at step 614840 UPDECI: Nonbond update at step 614860 UPDECI: Nonbond update at step 614880 DYNA> 614900 1229.80000 -3813.86269 2018.20762 -5832.07031 295.79388 DYNA PROP> 20.93402 -3792.22294 2075.82281 21.63975 1085.52338 DYNA INTERN> 658.38892 914.32828 0.00000 383.90341 295.68947 DYNA EXTERN> -1820.71673 -3698.62028 0.00000 -2565.04338 0.00000 DYNA PRESS> 0.00000 -723.68225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 614900 UPDECI: Nonbond update at step 614920 UPDECI: Nonbond update at step 614940 UPDECI: Nonbond update at step 614960 UPDECI: Nonbond update at step 614980 DYNA> 615000 1230.00000 -3811.39325 2037.99134 -5849.38458 298.69343 DYNA PROP> 21.49638 -3791.88238 2097.52290 19.51087 787.88324 DYNA INTERN> 657.88642 923.49948 0.00000 380.77307 303.27271 DYNA EXTERN> -1846.43767 -3726.79243 0.00000 -2541.58617 0.00000 DYNA PRESS> 0.00000 -525.25550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1230.00000 -3811.98340 2021.87196 -5833.85536 296.33093 AVER PROP> 21.37105 -3792.34130 2080.79763 19.64210 2113.77105 AVER INTERN> 672.17631 929.59486 0.00000 376.14442 298.61632 AVER EXTERN> -1842.94370 -3710.18183 0.00000 -2557.26175 0.00000 AVER PRESS> 0.00000 -1409.18070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1230.00000 1.03390 22.71175 23.32402 3.32869 FLUC PROP> 0.21006 0.31741 22.10352 1.08183 788.60434 FLUC INTERN> 18.04932 21.80815 0.00000 13.50219 12.74448 FLUC EXTERN> 18.87351 14.62794 0.00000 10.27883 0.00000 FLUC PRESS> 0.00000 525.73622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.22813731E-04 -1.22813731E-04 E AT STEP 0 : -3792.2798 -3792.2798 CORR. COEFFICIENT : -0.11169458 -0.11169458 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 615000 1230.00000 -3811.39325 2037.99134 -5849.38458 298.69343 DYNA PROP> 21.49638 -3786.91081 2097.52290 24.48244 787.88324 DYNA INTERN> 657.88642 923.49948 0.00000 380.77307 303.27271 DYNA EXTERN> -1846.43767 -3726.79243 0.00000 -2541.58617 0.00000 DYNA PRESS> 0.00000 -525.25550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615000 UPDECI: Nonbond update at step 615020 UPDECI: Nonbond update at step 615040 UPDECI: Nonbond update at step 615060 UPDECI: Nonbond update at step 615080 DYNA> 615100 1230.20000 -3811.84642 2037.17205 -5849.01847 298.57335 DYNA PROP> 21.20437 -3791.07300 2095.46933 20.77343 515.21763 DYNA INTERN> 648.20129 931.02518 0.00000 384.70494 308.08220 DYNA EXTERN> -1846.69251 -3738.01072 0.00000 -2536.32885 0.00000 DYNA PRESS> 0.00000 -343.47842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615100 UPDECI: Nonbond update at step 615120 UPDECI: Nonbond update at step 615140 UPDECI: Nonbond update at step 615160 UPDECI: Nonbond update at step 615180 DYNA> 615200 1230.40000 -3809.97025 2012.97952 -5822.94977 295.02763 DYNA PROP> 21.51133 -3790.69512 2072.54944 19.27513 873.62358 DYNA INTERN> 684.96315 925.15108 0.00000 383.71035 300.49431 DYNA EXTERN> -1861.29473 -3721.79212 0.00000 -2534.18182 0.00000 DYNA PRESS> 0.00000 -582.41572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 615200 1230.40000 -3809.97025 2012.97952 -5822.94977 295.02763 DYNA PROP> 21.51133 -3785.42137 2072.54944 24.54888 873.62358 DYNA INTERN> 684.96315 925.15108 0.00000 383.71035 300.49431 DYNA EXTERN> -1861.29473 -3721.79212 0.00000 -2534.18182 0.00000 DYNA PRESS> 0.00000 -582.41572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615200 UPDECI: Nonbond update at step 615220 UPDECI: Nonbond update at step 615240 UPDECI: Nonbond update at step 615260 UPDECI: Nonbond update at step 615280 DYNA> 615300 1230.60000 -3812.23692 2058.54980 -5870.78672 301.70653 DYNA PROP> 21.28031 -3791.11222 2116.84336 21.12471 2671.47504 DYNA INTERN> 660.38073 959.56225 0.00000 354.51385 287.74968 DYNA EXTERN> -1857.42350 -3726.54054 0.00000 -2549.02919 0.00000 DYNA PRESS> 0.00000 -1780.98336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615300 UPDECI: Nonbond update at step 615320 UPDECI: Nonbond update at step 615340 UPDECI: Nonbond update at step 615360 UPDECI: Nonbond update at step 615380 DYNA> 615400 1230.80000 -3812.06411 1985.66680 -5797.73092 291.02461 DYNA PROP> 21.31576 -3792.11730 2043.82305 19.94681 761.79254 DYNA INTERN> 659.10324 966.93106 0.00000 378.76863 321.31706 DYNA EXTERN> -1842.19163 -3725.61919 0.00000 -2556.04009 0.00000 DYNA PRESS> 0.00000 -507.86170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 615400 1230.80000 -3812.06411 1985.66680 -5797.73092 291.02461 DYNA PROP> 21.31576 -3790.51308 2043.82305 21.55103 761.79254 DYNA INTERN> 659.10324 966.93106 0.00000 378.76863 321.31706 DYNA EXTERN> -1842.19163 -3725.61919 0.00000 -2556.04009 0.00000 DYNA PRESS> 0.00000 -507.86170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615400 UPDECI: Nonbond update at step 615420 UPDECI: Nonbond update at step 615440 UPDECI: Nonbond update at step 615460 UPDECI: Nonbond update at step 615480 DYNA> 615500 1231.00000 -3811.58786 2022.98262 -5834.57049 296.49371 DYNA PROP> 21.20324 -3792.35483 2081.96695 19.23303 3094.22524 DYNA INTERN> 683.95574 948.34742 0.00000 371.88369 292.94259 DYNA EXTERN> -1860.98857 -3698.36929 0.00000 -2572.34206 0.00000 DYNA PRESS> 0.00000 -2062.81683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615500 UPDECI: Nonbond update at step 615520 UPDECI: Nonbond update at step 615540 UPDECI: Nonbond update at step 615560 UPDECI: Nonbond update at step 615580 DYNA> 615600 1231.20000 -3811.34161 2003.65368 -5814.99529 293.66081 DYNA PROP> 21.20914 -3791.48760 2061.59789 19.85401 2264.56805 DYNA INTERN> 655.96376 935.80805 0.00000 408.18254 305.52292 DYNA EXTERN> -1850.13273 -3706.85933 0.00000 -2563.48050 0.00000 DYNA PRESS> 0.00000 -1509.71203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 615600 1231.20000 -3811.34161 2003.65368 -5814.99529 293.66081 DYNA PROP> 21.20914 -3796.59251 2061.59789 14.74911 2264.56805 DYNA INTERN> 655.96376 935.80805 0.00000 408.18254 305.52292 DYNA EXTERN> -1850.13273 -3706.85933 0.00000 -2563.48050 0.00000 DYNA PRESS> 0.00000 -1509.71203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615600 UPDECI: Nonbond update at step 615620 UPDECI: Nonbond update at step 615640 UPDECI: Nonbond update at step 615660 UPDECI: Nonbond update at step 615680 DYNA> 615700 1231.40000 -3808.86678 2046.61549 -5855.48226 299.95741 DYNA PROP> 21.49893 -3790.57864 2105.81229 18.28814 2394.61516 DYNA INTERN> 659.66035 938.56931 0.00000 373.96791 287.13909 DYNA EXTERN> -1900.37241 -3656.23043 0.00000 -2558.21609 0.00000 DYNA PRESS> 0.00000 -1596.41011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615700 UPDECI: Nonbond update at step 615720 UPDECI: Nonbond update at step 615740 UPDECI: Nonbond update at step 615760 UPDECI: Nonbond update at step 615780 DYNA> 615800 1231.60000 -3808.26770 2031.10042 -5839.36812 297.68348 DYNA PROP> 21.21359 -3789.14678 2089.81167 19.12091 1094.05776 DYNA INTERN> 652.90888 931.68334 0.00000 383.64515 328.01810 DYNA EXTERN> -1891.73466 -3707.32845 0.00000 -2536.56049 0.00000 DYNA PRESS> 0.00000 -729.37184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 615800 1231.60000 -3808.26770 2031.10042 -5839.36812 297.68348 DYNA PROP> 21.21359 -3791.87117 2089.81167 16.39652 1094.05776 DYNA INTERN> 652.90888 931.68334 0.00000 383.64515 328.01810 DYNA EXTERN> -1891.73466 -3707.32845 0.00000 -2536.56049 0.00000 DYNA PRESS> 0.00000 -729.37184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615800 UPDECI: Nonbond update at step 615820 UPDECI: Nonbond update at step 615840 UPDECI: Nonbond update at step 615860 UPDECI: Nonbond update at step 615880 DYNA> 615900 1231.80000 -3806.35823 2043.03126 -5849.38948 299.43209 DYNA PROP> 21.51287 -3787.82764 2102.35263 18.53059 2105.18730 DYNA INTERN> 662.73322 955.38928 0.00000 354.82605 289.37607 DYNA EXTERN> -1867.41590 -3711.99344 0.00000 -2532.30476 0.00000 DYNA PRESS> 0.00000 -1403.45820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 615900 UPDECI: Nonbond update at step 615920 UPDECI: Nonbond update at step 615940 UPDECI: Nonbond update at step 615960 UPDECI: Nonbond update at step 615980 DYNA> 616000 1232.00000 -3809.11304 2036.25188 -5845.36492 298.43849 DYNA PROP> 21.13418 -3788.23320 2093.48638 20.87984 2126.93527 DYNA INTERN> 661.03957 929.86214 0.00000 389.26533 307.92362 DYNA EXTERN> -1875.95818 -3718.03780 0.00000 -2539.45961 0.00000 DYNA PRESS> 0.00000 -1417.95685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1232.00000 -3810.16383 2028.39189 -5838.55572 297.28651 AVER PROP> 21.36586 -3790.57551 2087.16400 19.58832 2040.07558 AVER INTERN> 671.36588 930.53409 0.00000 381.52278 300.14800 AVER EXTERN> -1858.69181 -3716.66770 0.00000 -2546.76696 0.00000 AVER PRESS> 0.00000 -1360.05039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1232.00000 1.75550 24.84164 25.27392 3.64086 FLUC PROP> 0.21553 1.38939 24.32776 1.10477 736.37024 FLUC INTERN> 18.52115 18.80426 0.00000 13.81163 12.93073 FLUC EXTERN> 20.65190 20.06425 0.00000 12.72714 0.00000 FLUC PRESS> 0.00000 490.91349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.45275066E-03 3.45275066E-03 E AT STEP 0 : -3792.3036 -3792.3036 CORR. COEFFICIENT : 0.71737962 0.71737962 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 616000 1232.00000 -3809.11304 2036.25188 -5845.36492 298.43849 DYNA PROP> 21.13418 -3792.56882 2093.48638 16.54422 2126.93527 DYNA INTERN> 661.03957 929.86214 0.00000 389.26533 307.92362 DYNA EXTERN> -1875.95818 -3718.03780 0.00000 -2539.45961 0.00000 DYNA PRESS> 0.00000 -1417.95685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616000 UPDECI: Nonbond update at step 616020 UPDECI: Nonbond update at step 616040 UPDECI: Nonbond update at step 616060 UPDECI: Nonbond update at step 616080 DYNA> 616100 1232.20000 -3807.37355 2036.05299 -5843.42655 298.40934 DYNA PROP> 21.10788 -3788.32412 2094.83208 19.04943 2806.40609 DYNA INTERN> 643.62246 938.27394 0.00000 403.37126 290.23146 DYNA EXTERN> -1849.09057 -3733.00241 0.00000 -2536.83269 0.00000 DYNA PRESS> 0.00000 -1870.93739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616100 UPDECI: Nonbond update at step 616120 UPDECI: Nonbond update at step 616140 UPDECI: Nonbond update at step 616160 UPDECI: Nonbond update at step 616180 DYNA> 616200 1232.40000 -3809.10950 2018.28202 -5827.39152 295.80478 DYNA PROP> 20.98068 -3788.05261 2075.18217 21.05689 2386.06138 DYNA INTERN> 678.39908 896.77163 0.00000 385.46865 302.68405 DYNA EXTERN> -1854.72970 -3685.47719 0.00000 -2550.50805 0.00000 DYNA PRESS> 0.00000 -1590.70758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 616200 1232.40000 -3809.10950 2018.28202 -5827.39152 295.80478 DYNA PROP> 20.98068 -3797.73646 2075.18217 11.37304 2386.06138 DYNA INTERN> 678.39908 896.77163 0.00000 385.46865 302.68405 DYNA EXTERN> -1854.72970 -3685.47719 0.00000 -2550.50805 0.00000 DYNA PRESS> 0.00000 -1590.70758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616200 UPDECI: Nonbond update at step 616220 UPDECI: Nonbond update at step 616240 UPDECI: Nonbond update at step 616260 UPDECI: Nonbond update at step 616280 DYNA> 616300 1232.60000 -3807.76956 1993.64584 -5801.41540 292.19404 DYNA PROP> 21.34717 -3789.19030 2052.59119 18.57926 3224.28209 DYNA INTERN> 677.14000 958.35693 0.00000 377.20385 284.94351 DYNA EXTERN> -1844.77542 -3703.08244 0.00000 -2551.20182 0.00000 DYNA PRESS> 0.00000 -2149.52139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616300 UPDECI: Nonbond update at step 616320 UPDECI: Nonbond update at step 616340 UPDECI: Nonbond update at step 616360 UPDECI: Nonbond update at step 616380 DYNA> 616400 1232.80000 -3809.45567 2008.51213 -5817.96780 294.37288 DYNA PROP> 21.22156 -3789.49858 2066.05994 19.95710 1475.87051 DYNA INTERN> 673.78763 929.18814 0.00000 386.19848 304.50950 DYNA EXTERN> -1809.98506 -3742.02139 0.00000 -2559.64510 0.00000 DYNA PRESS> 0.00000 -983.91368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 616400 1232.80000 -3809.45567 2008.51213 -5817.96780 294.37288 DYNA PROP> 21.22156 -3789.52800 2066.05994 19.92767 1475.87051 DYNA INTERN> 673.78763 929.18814 0.00000 386.19848 304.50950 DYNA EXTERN> -1809.98506 -3742.02139 0.00000 -2559.64510 0.00000 DYNA PRESS> 0.00000 -983.91368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616400 UPDECI: Nonbond update at step 616420 UPDECI: Nonbond update at step 616440 UPDECI: Nonbond update at step 616460 UPDECI: Nonbond update at step 616480 DYNA> 616500 1233.00000 -3809.15381 2059.92458 -5869.07839 301.90803 DYNA PROP> 21.01742 -3789.20709 2117.52331 19.94672 2872.05668 DYNA INTERN> 647.37194 907.70671 0.00000 403.63963 299.41565 DYNA EXTERN> -1845.07113 -3718.25630 0.00000 -2563.88490 0.00000 DYNA PRESS> 0.00000 -1914.70446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616500 UPDECI: Nonbond update at step 616520 UPDECI: Nonbond update at step 616540 UPDECI: Nonbond update at step 616560 UPDECI: Nonbond update at step 616580 DYNA> 616600 1233.20000 -3807.44467 1990.88956 -5798.33423 291.79007 DYNA PROP> 21.33354 -3788.44315 2050.01281 19.00152 3688.12417 DYNA INTERN> 694.92708 937.03911 0.00000 383.29038 314.13765 DYNA EXTERN> -1886.33154 -3700.65729 0.00000 -2540.73962 0.00000 DYNA PRESS> 0.00000 -2458.74945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 616600 1233.20000 -3807.44467 1990.88956 -5798.33423 291.79007 DYNA PROP> 21.33354 -3786.53187 2050.01281 20.91280 3688.12417 DYNA INTERN> 694.92708 937.03911 0.00000 383.29038 314.13765 DYNA EXTERN> -1886.33154 -3700.65729 0.00000 -2540.73962 0.00000 DYNA PRESS> 0.00000 -2458.74945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616600 UPDECI: Nonbond update at step 616620 UPDECI: Nonbond update at step 616640 UPDECI: Nonbond update at step 616660 UPDECI: Nonbond update at step 616680 DYNA> 616700 1233.40000 -3808.13151 2028.29260 -5836.42412 297.27196 DYNA PROP> 21.38900 -3788.69374 2087.19675 19.43777 1526.74361 DYNA INTERN> 652.62941 936.11480 0.00000 383.54802 308.92740 DYNA EXTERN> -1851.87358 -3723.10580 0.00000 -2542.66436 0.00000 DYNA PRESS> 0.00000 -1017.82907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616700 UPDECI: Nonbond update at step 616720 UPDECI: Nonbond update at step 616740 UPDECI: Nonbond update at step 616760 UPDECI: Nonbond update at step 616780 DYNA> 616800 1233.60000 -3807.90126 2003.61878 -5811.52004 293.65570 DYNA PROP> 21.64277 -3788.93745 2063.10963 18.96381 2129.01060 DYNA INTERN> 707.06230 907.96372 0.00000 412.52480 295.79253 DYNA EXTERN> -1896.91005 -3678.64168 0.00000 -2559.31168 0.00000 DYNA PRESS> 0.00000 -1419.34040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 616800 1233.60000 -3807.90126 2003.61878 -5811.52004 293.65570 DYNA PROP> 21.64277 -3786.48792 2063.10963 21.41334 2129.01060 DYNA INTERN> 707.06230 907.96372 0.00000 412.52480 295.79253 DYNA EXTERN> -1896.91005 -3678.64168 0.00000 -2559.31168 0.00000 DYNA PRESS> 0.00000 -1419.34040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616800 UPDECI: Nonbond update at step 616820 UPDECI: Nonbond update at step 616840 UPDECI: Nonbond update at step 616860 UPDECI: Nonbond update at step 616880 DYNA> 616900 1233.80000 -3808.82107 2035.80518 -5844.62625 298.37302 DYNA PROP> 21.42701 -3788.92450 2094.28857 19.89656 1776.16904 DYNA INTERN> 678.75200 941.87776 0.00000 386.27985 292.45436 DYNA EXTERN> -1854.75766 -3737.69541 0.00000 -2551.53716 0.00000 DYNA PRESS> 0.00000 -1184.11269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 616900 UPDECI: Nonbond update at step 616920 UPDECI: Nonbond update at step 616940 UPDECI: Nonbond update at step 616960 UPDECI: Nonbond update at step 616980 DYNA> 617000 1234.00000 -3808.14390 2033.65245 -5841.79635 298.05751 DYNA PROP> 21.25723 -3787.46883 2091.54871 20.67507 2069.59898 DYNA INTERN> 674.44801 924.77380 0.00000 394.54818 312.90369 DYNA EXTERN> -1834.97652 -3781.84271 0.00000 -2531.65081 0.00000 DYNA PRESS> 0.00000 -1379.73265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1234.00000 -3808.12711 2030.52707 -5838.65418 297.59945 AVER PROP> 21.26858 -3788.63358 2089.00629 19.49353 2130.55806 AVER INTERN> 662.88620 936.35138 0.00000 385.36406 300.93012 AVER EXTERN> -1858.91431 -3716.19360 0.00000 -2549.07803 0.00000 AVER PRESS> 0.00000 -1420.37204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1234.00000 1.01819 22.57987 23.10462 3.30937 FLUC PROP> 0.19880 0.50525 22.10596 0.99621 667.11895 FLUC INTERN> 17.57637 21.35175 0.00000 11.77545 12.37713 FLUC EXTERN> 17.64884 20.19509 0.00000 10.07745 0.00000 FLUC PRESS> 0.00000 444.74596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.05319478E-06 4.05319478E-06 E AT STEP 0 : -3788.6356 -3788.6356 CORR. COEFFICIENT : 2.31578542E-03 2.31578542E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 617000 1234.00000 -3808.14390 2033.65245 -5841.79635 298.05751 DYNA PROP> 21.25723 -3788.38706 2091.54871 19.75684 2069.59898 DYNA INTERN> 674.44801 924.77380 0.00000 394.54818 312.90369 DYNA EXTERN> -1834.97652 -3781.84271 0.00000 -2531.65081 0.00000 DYNA PRESS> 0.00000 -1379.73265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617000 UPDECI: Nonbond update at step 617020 UPDECI: Nonbond update at step 617040 UPDECI: Nonbond update at step 617060 UPDECI: Nonbond update at step 617080 DYNA> 617100 1234.20000 -3805.99526 2032.08222 -5838.07748 297.82737 DYNA PROP> 21.71645 -3787.75020 2092.57287 18.24505 1810.66551 DYNA INTERN> 694.46647 950.78316 0.00000 370.33067 284.11615 DYNA EXTERN> -1847.39686 -3745.07251 0.00000 -2545.30457 0.00000 DYNA PRESS> 0.00000 -1207.11034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617100 UPDECI: Nonbond update at step 617120 UPDECI: Nonbond update at step 617140 UPDECI: Nonbond update at step 617160 UPDECI: Nonbond update at step 617180 DYNA> 617200 1234.40000 -3804.79525 2011.39836 -5816.19361 294.79589 DYNA PROP> 21.51912 -3786.72808 2071.86829 18.06717 1953.01111 DYNA INTERN> 670.49518 965.42872 0.00000 405.85021 310.30080 DYNA EXTERN> -1878.51326 -3752.33196 0.00000 -2537.42330 0.00000 DYNA PRESS> 0.00000 -1302.00740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 617200 1234.40000 -3804.79525 2011.39836 -5816.19361 294.79589 DYNA PROP> 21.51912 -3779.56129 2071.86829 25.23396 1953.01111 DYNA INTERN> 670.49518 965.42872 0.00000 405.85021 310.30080 DYNA EXTERN> -1878.51326 -3752.33196 0.00000 -2537.42330 0.00000 DYNA PRESS> 0.00000 -1302.00740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617200 UPDECI: Nonbond update at step 617220 UPDECI: Nonbond update at step 617240 UPDECI: Nonbond update at step 617260 UPDECI: Nonbond update at step 617280 DYNA> 617300 1234.60000 -3807.62158 2046.93651 -5854.55809 300.00446 DYNA PROP> 21.13584 -3787.50433 2105.50460 20.11725 1376.89005 DYNA INTERN> 645.43207 950.67377 0.00000 377.58511 327.41626 DYNA EXTERN> -1857.04562 -3756.71956 0.00000 -2541.90013 0.00000 DYNA PRESS> 0.00000 -917.92670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617300 UPDECI: Nonbond update at step 617320 UPDECI: Nonbond update at step 617340 UPDECI: Nonbond update at step 617360 UPDECI: Nonbond update at step 617380 DYNA> 617400 1234.80000 -3807.67255 2031.99099 -5839.66354 297.81400 DYNA PROP> 21.23041 -3787.03986 2089.81061 20.63269 1709.09234 DYNA INTERN> 668.61119 908.57553 0.00000 397.86901 298.94064 DYNA EXTERN> -1848.41309 -3722.73281 0.00000 -2542.51400 0.00000 DYNA PRESS> 0.00000 -1139.39489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 617400 1234.80000 -3807.67255 2031.99099 -5839.66354 297.81400 DYNA PROP> 21.23041 -3795.85688 2089.81061 11.81567 1709.09234 DYNA INTERN> 668.61119 908.57553 0.00000 397.86901 298.94064 DYNA EXTERN> -1848.41309 -3722.73281 0.00000 -2542.51400 0.00000 DYNA PRESS> 0.00000 -1139.39489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617400 UPDECI: Nonbond update at step 617420 UPDECI: Nonbond update at step 617440 UPDECI: Nonbond update at step 617460 UPDECI: Nonbond update at step 617480 DYNA> 617500 1235.00000 -3807.33109 2028.77568 -5836.10677 297.34276 DYNA PROP> 21.12642 -3787.05819 2086.48873 20.27290 1791.13837 DYNA INTERN> 642.14410 948.46493 0.00000 399.99822 282.41979 DYNA EXTERN> -1857.30306 -3707.08183 0.00000 -2544.74891 0.00000 DYNA PRESS> 0.00000 -1194.09225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617500 UPDECI: Nonbond update at step 617520 UPDECI: Nonbond update at step 617540 UPDECI: Nonbond update at step 617560 UPDECI: Nonbond update at step 617580 DYNA> 617600 1235.20000 -3805.78872 2025.80338 -5831.59210 296.90713 DYNA PROP> 21.44643 -3788.21472 2085.99408 17.57400 3156.64557 DYNA INTERN> 678.96473 951.17491 0.00000 390.99310 288.75049 DYNA EXTERN> -1861.79964 -3711.69706 0.00000 -2567.97863 0.00000 DYNA PRESS> 0.00000 -2104.43038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 617600 1235.20000 -3805.78872 2025.80338 -5831.59210 296.90713 DYNA PROP> 21.44643 -3786.44921 2085.99408 19.33951 3156.64557 DYNA INTERN> 678.96473 951.17491 0.00000 390.99310 288.75049 DYNA EXTERN> -1861.79964 -3711.69706 0.00000 -2567.97863 0.00000 DYNA PRESS> 0.00000 -2104.43038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617600 UPDECI: Nonbond update at step 617620 UPDECI: Nonbond update at step 617640 UPDECI: Nonbond update at step 617660 UPDECI: Nonbond update at step 617680 DYNA> 617700 1235.40000 -3807.07552 2031.36672 -5838.44224 297.72251 DYNA PROP> 21.24032 -3787.54166 2090.01876 19.53386 2910.64728 DYNA INTERN> 675.86330 972.66708 0.00000 368.30632 273.31241 DYNA EXTERN> -1859.48221 -3712.94725 0.00000 -2556.16189 0.00000 DYNA PRESS> 0.00000 -1940.43152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617700 UPDECI: Nonbond update at step 617720 UPDECI: Nonbond update at step 617740 UPDECI: Nonbond update at step 617760 UPDECI: Nonbond update at step 617780 DYNA> 617800 1235.60000 -3804.52616 1989.94917 -5794.47533 291.65224 DYNA PROP> 21.55474 -3787.07358 2050.06905 17.45257 1824.12276 DYNA INTERN> 700.25679 978.25503 0.00000 364.32414 289.83700 DYNA EXTERN> -1861.51329 -3713.12201 0.00000 -2552.51298 0.00000 DYNA PRESS> 0.00000 -1216.08184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 617800 1235.60000 -3804.52616 1989.94917 -5794.47533 291.65224 DYNA PROP> 21.55474 -3784.38962 2050.06905 20.13654 1824.12276 DYNA INTERN> 700.25679 978.25503 0.00000 364.32414 289.83700 DYNA EXTERN> -1861.51329 -3713.12201 0.00000 -2552.51298 0.00000 DYNA PRESS> 0.00000 -1216.08184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617800 UPDECI: Nonbond update at step 617820 UPDECI: Nonbond update at step 617840 UPDECI: Nonbond update at step 617860 UPDECI: Nonbond update at step 617880 DYNA> 617900 1235.80000 -3804.33465 2035.04362 -5839.37827 298.26141 DYNA PROP> 21.47813 -3785.53245 2094.65139 18.80220 2574.37219 DYNA INTERN> 700.44770 925.97765 0.00000 399.01772 291.29439 DYNA EXTERN> -1879.57572 -3736.66538 0.00000 -2539.87463 0.00000 DYNA PRESS> 0.00000 -1716.24813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 617900 UPDECI: Nonbond update at step 617920 UPDECI: Nonbond update at step 617940 UPDECI: Nonbond update at step 617960 UPDECI: Nonbond update at step 617980 DYNA> 618000 1236.00000 -3804.99845 2051.20615 -5856.20460 300.63023 DYNA PROP> 21.44775 -3784.78659 2110.27302 20.21186 2279.08226 DYNA INTERN> 649.45981 964.11498 0.00000 387.50367 296.40105 DYNA EXTERN> -1874.06620 -3757.74960 0.00000 -2521.86831 0.00000 DYNA PRESS> 0.00000 -1519.38818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1236.00000 -3806.61637 2035.67425 -5842.29062 298.35383 AVER PROP> 21.28361 -3787.02742 2094.44032 19.58895 2091.70236 AVER INTERN> 665.06459 945.72574 0.00000 385.54130 294.95407 AVER EXTERN> -1856.53477 -3731.61197 0.00000 -2545.42958 0.00000 AVER PRESS> 0.00000 -1394.46824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1236.00000 1.29662 25.05657 25.66632 3.67236 FLUC PROP> 0.21997 0.78428 24.50633 1.15223 697.88326 FLUC INTERN> 18.03769 20.70163 0.00000 13.00369 12.49670 FLUC EXTERN> 16.30256 21.90870 0.00000 10.20958 0.00000 FLUC PRESS> 0.00000 465.25551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44733466E-03 1.44733466E-03 E AT STEP 0 : -3787.7518 -3787.7518 CORR. COEFFICIENT : 0.53273238 0.53273238 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 618000 1236.00000 -3804.99845 2051.20615 -5856.20460 300.63023 DYNA PROP> 21.44775 -3779.76771 2110.27302 25.23073 2279.08226 DYNA INTERN> 649.45981 964.11498 0.00000 387.50367 296.40105 DYNA EXTERN> -1874.06620 -3757.74960 0.00000 -2521.86831 0.00000 DYNA PRESS> 0.00000 -1519.38818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618000 UPDECI: Nonbond update at step 618020 UPDECI: Nonbond update at step 618040 UPDECI: Nonbond update at step 618060 UPDECI: Nonbond update at step 618080 DYNA> 618100 1236.20000 -3805.02928 2044.24874 -5849.27802 299.61053 DYNA PROP> 21.32267 -3784.88282 2102.82906 20.14646 2780.35381 DYNA INTERN> 681.18205 953.87192 0.00000 395.01885 288.01359 DYNA EXTERN> -1874.60207 -3775.61500 0.00000 -2517.14736 0.00000 DYNA PRESS> 0.00000 -1853.56920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618100 UPDECI: Nonbond update at step 618120 UPDECI: Nonbond update at step 618140 UPDECI: Nonbond update at step 618160 UPDECI: Nonbond update at step 618180 DYNA> 618200 1236.40000 -3806.39724 2088.26492 -5894.66216 306.06166 DYNA PROP> 21.10601 -3784.79317 2146.28917 21.60407 1656.26239 DYNA INTERN> 656.46066 922.19439 0.00000 370.34133 302.07308 DYNA EXTERN> -1878.85102 -3746.41135 0.00000 -2520.46925 0.00000 DYNA PRESS> 0.00000 -1104.17493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 618200 1236.40000 -3806.39724 2088.26492 -5894.66216 306.06166 DYNA PROP> 21.10601 -3787.19605 2146.28917 19.20119 1656.26239 DYNA INTERN> 656.46066 922.19439 0.00000 370.34133 302.07308 DYNA EXTERN> -1878.85102 -3746.41135 0.00000 -2520.46925 0.00000 DYNA PRESS> 0.00000 -1104.17493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618200 UPDECI: Nonbond update at step 618220 UPDECI: Nonbond update at step 618240 UPDECI: Nonbond update at step 618260 UPDECI: Nonbond update at step 618280 DYNA> 618300 1236.60000 -3806.06123 2030.29394 -5836.35517 297.56528 DYNA PROP> 21.18004 -3785.02482 2088.53116 21.03642 2899.75591 DYNA INTERN> 661.18457 979.35012 0.00000 377.90190 302.11535 DYNA EXTERN> -1893.15571 -3745.80216 0.00000 -2517.94925 0.00000 DYNA PRESS> 0.00000 -1933.17060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618300 UPDECI: Nonbond update at step 618320 UPDECI: Nonbond update at step 618340 UPDECI: Nonbond update at step 618360 UPDECI: Nonbond update at step 618380 DYNA> 618400 1236.80000 -3800.93177 2018.38440 -5819.31618 295.81979 DYNA PROP> 21.88161 -3784.47054 2080.32366 16.46123 1321.72328 DYNA INTERN> 691.21835 945.06111 0.00000 381.49078 287.15246 DYNA EXTERN> -1870.20188 -3730.44852 0.00000 -2523.58848 0.00000 DYNA PRESS> 0.00000 -881.14885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 618400 1236.80000 -3800.93177 2018.38440 -5819.31618 295.81979 DYNA PROP> 21.88161 -3786.15799 2080.32366 14.77379 1321.72328 DYNA INTERN> 691.21835 945.06111 0.00000 381.49078 287.15246 DYNA EXTERN> -1870.20188 -3730.44852 0.00000 -2523.58848 0.00000 DYNA PRESS> 0.00000 -881.14885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618400 UPDECI: Nonbond update at step 618420 UPDECI: Nonbond update at step 618440 UPDECI: Nonbond update at step 618460 UPDECI: Nonbond update at step 618480 DYNA> 618500 1237.00000 -3804.72062 2056.38140 -5861.10202 301.38873 DYNA PROP> 21.40113 -3784.66781 2115.13903 20.05280 2143.71704 DYNA INTERN> 670.20561 937.60629 0.00000 374.92137 282.86227 DYNA EXTERN> -1866.32121 -3745.38549 0.00000 -2514.99086 0.00000 DYNA PRESS> 0.00000 -1429.14470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618500 UPDECI: Nonbond update at step 618520 UPDECI: Nonbond update at step 618540 UPDECI: Nonbond update at step 618560 UPDECI: Nonbond update at step 618580 DYNA> 618600 1237.20000 -3804.89960 2065.89607 -5870.79567 302.78322 DYNA PROP> 21.32536 -3784.89133 2125.02402 20.00826 2715.35373 DYNA INTERN> 675.42363 931.69455 0.00000 384.04138 278.17375 DYNA EXTERN> -1892.46588 -3721.90693 0.00000 -2525.75616 0.00000 DYNA PRESS> 0.00000 -1810.23582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 618600 1237.20000 -3804.89960 2065.89607 -5870.79567 302.78322 DYNA PROP> 21.32536 -3787.29425 2125.02402 17.60535 2715.35373 DYNA INTERN> 675.42363 931.69455 0.00000 384.04138 278.17375 DYNA EXTERN> -1892.46588 -3721.90693 0.00000 -2525.75616 0.00000 DYNA PRESS> 0.00000 -1810.23582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618600 UPDECI: Nonbond update at step 618620 UPDECI: Nonbond update at step 618640 UPDECI: Nonbond update at step 618660 UPDECI: Nonbond update at step 618680 DYNA> 618700 1237.40000 -3804.93607 2056.77999 -5861.71605 301.44714 DYNA PROP> 21.19617 -3784.21712 2115.03099 20.71895 3752.19728 DYNA INTERN> 677.55545 919.91019 0.00000 380.73868 317.89608 DYNA EXTERN> -1899.32012 -3735.60467 0.00000 -2522.89166 0.00000 DYNA PRESS> 0.00000 -2501.46485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618700 UPDECI: Nonbond update at step 618720 UPDECI: Nonbond update at step 618740 UPDECI: Nonbond update at step 618760 UPDECI: Nonbond update at step 618780 DYNA> 618800 1237.60000 -3802.82439 2041.19381 -5844.01821 299.16279 DYNA PROP> 21.64835 -3784.63346 2101.81655 18.19093 1350.21987 DYNA INTERN> 700.94053 881.81430 0.00000 390.67770 291.38242 DYNA EXTERN> -1834.07211 -3760.98772 0.00000 -2513.77333 0.00000 DYNA PRESS> 0.00000 -900.14658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 618800 1237.60000 -3802.82439 2041.19381 -5844.01821 299.16279 DYNA PROP> 21.64835 -3786.19794 2101.81655 16.62646 1350.21987 DYNA INTERN> 700.94053 881.81430 0.00000 390.67770 291.38242 DYNA EXTERN> -1834.07211 -3760.98772 0.00000 -2513.77333 0.00000 DYNA PRESS> 0.00000 -900.14658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618800 UPDECI: Nonbond update at step 618820 UPDECI: Nonbond update at step 618840 UPDECI: Nonbond update at step 618860 UPDECI: Nonbond update at step 618880 DYNA> 618900 1237.80000 -3804.30351 2041.39001 -5845.69351 299.19155 DYNA PROP> 21.35634 -3785.55105 2100.74064 18.75246 648.18242 DYNA INTERN> 657.48115 939.91741 0.00000 386.81336 315.46341 DYNA EXTERN> -1889.37401 -3741.88049 0.00000 -2514.11434 0.00000 DYNA PRESS> 0.00000 -432.12161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 618900 UPDECI: Nonbond update at step 618920 UPDECI: Nonbond update at step 618940 UPDECI: Nonbond update at step 618960 UPDECI: Nonbond update at step 618980 DYNA> 619000 1238.00000 -3802.74225 1999.35647 -5802.09872 293.03100 DYNA PROP> 22.02073 -3786.72107 2061.46785 16.02119 1447.52740 DYNA INTERN> 717.34298 938.28395 0.00000 383.25463 300.01618 DYNA EXTERN> -1862.37460 -3740.69219 0.00000 -2537.92968 0.00000 DYNA PRESS> 0.00000 -965.01827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1238.00000 -3804.56396 2042.47348 -5847.03744 299.35035 AVER PROP> 21.41368 -3784.84539 2101.63975 19.71857 2016.89773 AVER INTERN> 677.34204 936.56969 0.00000 387.16325 297.88185 AVER EXTERN> -1877.96103 -3748.33261 0.00000 -2519.70062 0.00000 AVER PRESS> 0.00000 -1344.59848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1238.00000 1.20577 24.93520 25.63511 3.65457 FLUC PROP> 0.23059 0.47915 24.28247 1.22742 811.83644 FLUC INTERN> 19.42720 22.06036 0.00000 10.26745 12.39617 FLUC EXTERN> 19.48233 14.88210 0.00000 5.07768 0.00000 FLUC PRESS> 0.00000 541.22430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.88765050E-04 -3.88765050E-04 E AT STEP 0 : -3784.6508 -3784.6508 CORR. COEFFICIENT : -0.23421815 -0.23421815 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 619000 1238.00000 -3802.74225 1999.35647 -5802.09872 293.03100 DYNA PROP> 22.02073 -3781.74799 2061.46785 20.99426 1447.52740 DYNA INTERN> 717.34298 938.28395 0.00000 383.25463 300.01618 DYNA EXTERN> -1862.37460 -3740.69219 0.00000 -2537.92968 0.00000 DYNA PRESS> 0.00000 -965.01827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619000 UPDECI: Nonbond update at step 619020 UPDECI: Nonbond update at step 619040 UPDECI: Nonbond update at step 619060 UPDECI: Nonbond update at step 619080 DYNA> 619100 1238.20000 -3807.35855 2036.62659 -5843.98514 298.49341 DYNA PROP> 20.85591 -3786.09476 2094.00233 21.26379 3043.99665 DYNA INTERN> 665.85777 927.00868 0.00000 388.54673 294.14974 DYNA EXTERN> -1856.78627 -3712.14213 0.00000 -2550.61966 0.00000 DYNA PRESS> 0.00000 -2029.33110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619100 UPDECI: Nonbond update at step 619120 UPDECI: Nonbond update at step 619140 UPDECI: Nonbond update at step 619160 UPDECI: Nonbond update at step 619180 DYNA> 619200 1238.40000 -3808.16145 2066.44878 -5874.61023 302.86423 DYNA PROP> 20.81712 -3786.07620 2123.06597 22.08526 2637.94331 DYNA INTERN> 647.88108 915.88779 0.00000 369.78127 283.52716 DYNA EXTERN> -1858.67851 -3686.31492 0.00000 -2546.69409 0.00000 DYNA PRESS> 0.00000 -1758.62887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 619200 1238.40000 -3808.16145 2066.44878 -5874.61023 302.86423 DYNA PROP> 20.81712 -3798.66942 2123.06597 9.49203 2637.94331 DYNA INTERN> 647.88108 915.88779 0.00000 369.78127 283.52716 DYNA EXTERN> -1858.67851 -3686.31492 0.00000 -2546.69409 0.00000 DYNA PRESS> 0.00000 -1758.62887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619200 UPDECI: Nonbond update at step 619220 UPDECI: Nonbond update at step 619240 UPDECI: Nonbond update at step 619260 UPDECI: Nonbond update at step 619280 DYNA> 619300 1238.60000 -3803.08896 2010.17016 -5813.25911 294.61588 DYNA PROP> 21.65856 -3785.29130 2071.10234 17.79765 2873.77833 DYNA INTERN> 686.09938 968.62588 0.00000 415.46578 310.16050 DYNA EXTERN> -1887.88239 -3766.82524 0.00000 -2538.90303 0.00000 DYNA PRESS> 0.00000 -1915.85222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619300 UPDECI: Nonbond update at step 619320 UPDECI: Nonbond update at step 619340 UPDECI: Nonbond update at step 619360 UPDECI: Nonbond update at step 619380 DYNA> 619400 1238.80000 -3805.10942 2030.50949 -5835.61890 297.59687 DYNA PROP> 21.12648 -3784.36623 2088.30852 20.74319 2593.01344 DYNA INTERN> 651.27551 938.31801 0.00000 387.85029 302.55285 DYNA EXTERN> -1877.25661 -3702.40770 0.00000 -2535.95125 0.00000 DYNA PRESS> 0.00000 -1728.67563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 619400 1238.80000 -3805.10942 2030.50949 -5835.61890 297.59687 DYNA PROP> 21.12648 -3780.86716 2088.30852 24.24225 2593.01344 DYNA INTERN> 651.27551 938.31801 0.00000 387.85029 302.55285 DYNA EXTERN> -1877.25661 -3702.40770 0.00000 -2535.95125 0.00000 DYNA PRESS> 0.00000 -1728.67563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619400 UPDECI: Nonbond update at step 619420 UPDECI: Nonbond update at step 619440 UPDECI: Nonbond update at step 619460 UPDECI: Nonbond update at step 619480 DYNA> 619500 1239.00000 -3802.96625 2022.62325 -5825.58950 296.44104 DYNA PROP> 21.66641 -3784.68940 2082.55507 18.27685 2824.63121 DYNA INTERN> 684.85274 948.24929 0.00000 376.58137 310.58266 DYNA EXTERN> -1895.00776 -3718.01604 0.00000 -2532.83176 0.00000 DYNA PRESS> 0.00000 -1883.08748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619500 UPDECI: Nonbond update at step 619520 UPDECI: Nonbond update at step 619540 UPDECI: Nonbond update at step 619560 UPDECI: Nonbond update at step 619580 DYNA> 619600 1239.20000 -3803.70179 2038.23085 -5841.93264 298.72853 DYNA PROP> 21.51911 -3785.18064 2097.84432 18.52115 1129.34679 DYNA INTERN> 653.34895 944.91375 0.00000 379.53726 323.70366 DYNA EXTERN> -1869.62515 -3746.12228 0.00000 -2527.68883 0.00000 DYNA PRESS> 0.00000 -752.89786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 619600 1239.20000 -3803.70179 2038.23085 -5841.93264 298.72853 DYNA PROP> 21.51911 -3792.55501 2097.84432 11.14679 1129.34679 DYNA INTERN> 653.34895 944.91375 0.00000 379.53726 323.70366 DYNA EXTERN> -1869.62515 -3746.12228 0.00000 -2527.68883 0.00000 DYNA PRESS> 0.00000 -752.89786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619600 UPDECI: Nonbond update at step 619620 UPDECI: Nonbond update at step 619640 UPDECI: Nonbond update at step 619660 UPDECI: Nonbond update at step 619680 DYNA> 619700 1239.40000 -3801.98605 2019.76094 -5821.74698 296.02153 DYNA PROP> 21.55531 -3784.20897 2080.31784 17.77708 3041.22599 DYNA INTERN> 675.05983 953.12571 0.00000 384.65807 311.78939 DYNA EXTERN> -1891.64597 -3734.25327 0.00000 -2520.48074 0.00000 DYNA PRESS> 0.00000 -2027.48399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619700 UPDECI: Nonbond update at step 619720 UPDECI: Nonbond update at step 619740 UPDECI: Nonbond update at step 619760 UPDECI: Nonbond update at step 619780 DYNA> 619800 1239.60000 -3802.65392 1998.31881 -5800.97273 292.87892 DYNA PROP> 21.58492 -3784.69140 2058.76206 17.96252 1750.61682 DYNA INTERN> 679.40168 953.38345 0.00000 396.67634 291.76259 DYNA EXTERN> -1819.15157 -3789.64671 0.00000 -2513.39851 0.00000 DYNA PRESS> 0.00000 -1167.07788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 619800 1239.60000 -3802.65392 1998.31881 -5800.97273 292.87892 DYNA PROP> 21.58492 -3783.44858 2058.76206 19.20534 1750.61682 DYNA INTERN> 679.40168 953.38345 0.00000 396.67634 291.76259 DYNA EXTERN> -1819.15157 -3789.64671 0.00000 -2513.39851 0.00000 DYNA PRESS> 0.00000 -1167.07788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619800 UPDECI: Nonbond update at step 619820 UPDECI: Nonbond update at step 619840 UPDECI: Nonbond update at step 619860 UPDECI: Nonbond update at step 619880 DYNA> 619900 1239.80000 -3802.91402 2026.87061 -5829.78463 297.06355 DYNA PROP> 21.49290 -3785.29441 2086.83331 17.61961 1356.77319 DYNA INTERN> 666.07274 970.06636 0.00000 373.02372 291.26140 DYNA EXTERN> -1843.89230 -3757.69168 0.00000 -2528.62487 0.00000 DYNA PRESS> 0.00000 -904.51546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 619900 UPDECI: Nonbond update at step 619920 UPDECI: Nonbond update at step 619940 UPDECI: Nonbond update at step 619960 UPDECI: Nonbond update at step 619980 DYNA> 620000 1240.00000 -3803.38712 2025.06534 -5828.45245 296.79896 DYNA PROP> 21.31913 -3785.25441 2084.16970 18.13271 1286.51274 DYNA INTERN> 649.99396 925.77451 0.00000 384.93821 315.61284 DYNA EXTERN> -1832.51618 -3732.32539 0.00000 -2539.93040 0.00000 DYNA PRESS> 0.00000 -857.67516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1240.00000 -3804.77292 2039.14622 -5843.91913 298.86269 AVER PROP> 21.31609 -3785.18165 2097.91391 19.59127 2087.74064 AVER INTERN> 668.06161 933.08504 0.00000 385.98636 302.51014 AVER EXTERN> -1864.55844 -3736.33849 0.00000 -2532.66535 0.00000 AVER PRESS> 0.00000 -1391.82709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1240.00000 1.35670 24.38992 25.12108 3.57465 FLUC PROP> 0.23471 0.72081 23.65243 1.25596 826.11861 FLUC INTERN> 18.83971 20.46118 0.00000 14.76449 12.93631 FLUC EXTERN> 20.92958 23.09345 0.00000 9.88832 0.00000 FLUC PRESS> 0.00000 550.74574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.51588749E-03 1.51588749E-03 E AT STEP 0 : -3785.9404 -3785.9404 CORR. COEFFICIENT : 0.60708897 0.60708897 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 620000 1240.00000 -3803.38712 2025.06534 -5828.45245 296.79896 DYNA PROP> 21.31913 -3780.93972 2084.16970 22.44739 1286.51274 DYNA INTERN> 649.99396 925.77451 0.00000 384.93821 315.61284 DYNA EXTERN> -1832.51618 -3732.32539 0.00000 -2539.93040 0.00000 DYNA PRESS> 0.00000 -857.67516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620000 UPDECI: Nonbond update at step 620020 UPDECI: Nonbond update at step 620040 UPDECI: Nonbond update at step 620060 UPDECI: Nonbond update at step 620080 DYNA> 620100 1240.20000 -3804.36821 2035.76802 -5840.13623 298.36758 DYNA PROP> 21.03674 -3784.83540 2092.84047 19.53280 1205.43062 DYNA INTERN> 665.73910 920.53856 0.00000 386.94578 317.42909 DYNA EXTERN> -1846.42349 -3731.94608 0.00000 -2552.41919 0.00000 DYNA PRESS> 0.00000 -803.62041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620100 UPDECI: Nonbond update at step 620120 UPDECI: Nonbond update at step 620140 UPDECI: Nonbond update at step 620160 UPDECI: Nonbond update at step 620180 DYNA> 620200 1240.40000 -3804.96556 2090.08832 -5895.05388 306.32890 DYNA PROP> 20.86047 -3784.87133 2146.47473 20.09423 1778.36458 DYNA INTERN> 629.87566 939.49672 0.00000 390.36299 299.48957 DYNA EXTERN> -1861.73253 -3740.20273 0.00000 -2552.34356 0.00000 DYNA PRESS> 0.00000 -1185.57639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 620200 1240.40000 -3804.96556 2090.08832 -5895.05388 306.32890 DYNA PROP> 20.86047 -3790.20094 2146.47473 14.76462 1778.36458 DYNA INTERN> 629.87566 939.49672 0.00000 390.36299 299.48957 DYNA EXTERN> -1861.73253 -3740.20273 0.00000 -2552.34356 0.00000 DYNA PRESS> 0.00000 -1185.57639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620200 UPDECI: Nonbond update at step 620220 UPDECI: Nonbond update at step 620240 UPDECI: Nonbond update at step 620260 UPDECI: Nonbond update at step 620280 DYNA> 620300 1240.60000 -3803.41765 2003.31634 -5806.73400 293.61137 DYNA PROP> 21.21330 -3785.03721 2061.26815 18.38044 3128.62016 DYNA INTERN> 689.91174 974.83130 0.00000 344.25315 313.66226 DYNA EXTERN> -1841.96541 -3727.38323 0.00000 -2560.04381 0.00000 DYNA PRESS> 0.00000 -2085.74677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620300 UPDECI: Nonbond update at step 620320 UPDECI: Nonbond update at step 620340 UPDECI: Nonbond update at step 620360 UPDECI: Nonbond update at step 620380 DYNA> 620400 1240.80000 -3805.93292 2043.12299 -5849.05591 299.44554 DYNA PROP> 20.79909 -3785.11908 2099.57612 20.81384 3131.96172 DYNA INTERN> 645.38107 931.82076 0.00000 404.72689 317.18430 DYNA EXTERN> -1860.62592 -3729.52893 0.00000 -2558.01407 0.00000 DYNA PRESS> 0.00000 -2087.97448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 620400 1240.80000 -3805.93292 2043.12299 -5849.05591 299.44554 DYNA PROP> 20.79909 -3784.82800 2099.57612 21.10492 3131.96172 DYNA INTERN> 645.38107 931.82076 0.00000 404.72689 317.18430 DYNA EXTERN> -1860.62592 -3729.52893 0.00000 -2558.01407 0.00000 DYNA PRESS> 0.00000 -2087.97448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620400 UPDECI: Nonbond update at step 620420 UPDECI: Nonbond update at step 620440 UPDECI: Nonbond update at step 620460 UPDECI: Nonbond update at step 620480 DYNA> 620500 1241.00000 -3804.70115 2056.59314 -5861.29430 301.41976 DYNA PROP> 21.00220 -3783.85346 2112.73163 20.84770 1555.28625 DYNA INTERN> 661.82966 895.66314 0.00000 387.20420 313.18706 DYNA EXTERN> -1866.54165 -3705.64871 0.00000 -2546.98800 0.00000 DYNA PRESS> 0.00000 -1036.85750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620500 UPDECI: Nonbond update at step 620520 UPDECI: Nonbond update at step 620540 UPDECI: Nonbond update at step 620560 UPDECI: Nonbond update at step 620580 DYNA> 620600 1241.20000 -3804.35289 2034.46173 -5838.81462 298.17612 DYNA PROP> 21.12708 -3784.62511 2091.56998 19.72779 1969.35491 DYNA INTERN> 650.54775 936.06117 0.00000 396.70911 284.93286 DYNA EXTERN> -1822.54623 -3740.35781 0.00000 -2544.16147 0.00000 DYNA PRESS> 0.00000 -1312.90328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 620600 1241.20000 -3804.35289 2034.46173 -5838.81462 298.17612 DYNA PROP> 21.12708 -3791.02706 2091.56998 13.32583 1969.35491 DYNA INTERN> 650.54775 936.06117 0.00000 396.70911 284.93286 DYNA EXTERN> -1822.54623 -3740.35781 0.00000 -2544.16147 0.00000 DYNA PRESS> 0.00000 -1312.90328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620600 UPDECI: Nonbond update at step 620620 UPDECI: Nonbond update at step 620640 UPDECI: Nonbond update at step 620660 UPDECI: Nonbond update at step 620680 DYNA> 620700 1241.40000 -3803.32693 2046.87792 -5850.20486 299.99587 DYNA PROP> 21.09510 -3784.32991 2104.60196 18.99702 2227.79074 DYNA INTERN> 641.32949 951.54192 0.00000 371.73340 314.84412 DYNA EXTERN> -1873.85193 -3708.59030 0.00000 -2547.21155 0.00000 DYNA PRESS> 0.00000 -1485.19383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620700 UPDECI: Nonbond update at step 620720 UPDECI: Nonbond update at step 620740 UPDECI: Nonbond update at step 620760 UPDECI: Nonbond update at step 620780 DYNA> 620800 1241.60000 -3804.14450 2067.12341 -5871.26791 302.96310 DYNA PROP> 20.77963 -3783.31911 2123.16834 20.82539 1195.07612 DYNA INTERN> 646.53468 930.20501 0.00000 366.35009 323.54101 DYNA EXTERN> -1845.96567 -3754.91676 0.00000 -2537.01627 0.00000 DYNA PRESS> 0.00000 -796.71741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 620800 1241.60000 -3804.14450 2067.12341 -5871.26791 302.96310 DYNA PROP> 20.77963 -3776.85198 2123.16834 27.29252 1195.07612 DYNA INTERN> 646.53468 930.20501 0.00000 366.35009 323.54101 DYNA EXTERN> -1845.96567 -3754.91676 0.00000 -2537.01627 0.00000 DYNA PRESS> 0.00000 -796.71741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620800 UPDECI: Nonbond update at step 620820 UPDECI: Nonbond update at step 620840 UPDECI: Nonbond update at step 620860 UPDECI: Nonbond update at step 620880 DYNA> 620900 1241.80000 -3803.08810 2051.12197 -5854.21008 300.61789 DYNA PROP> 21.19758 -3783.99732 2109.04775 19.09078 1495.09073 DYNA INTERN> 667.53434 915.66112 0.00000 384.87080 296.68844 DYNA EXTERN> -1840.16083 -3742.11899 0.00000 -2536.68495 0.00000 DYNA PRESS> 0.00000 -996.72716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 620900 UPDECI: Nonbond update at step 620920 UPDECI: Nonbond update at step 620940 UPDECI: Nonbond update at step 620960 UPDECI: Nonbond update at step 620980 DYNA> 621000 1242.00000 -3805.29423 2023.59315 -5828.88738 296.58319 DYNA PROP> 20.77369 -3783.99897 2079.89850 21.29525 4513.18688 DYNA INTERN> 656.96653 961.15134 0.00000 381.42606 302.99350 DYNA EXTERN> -1862.01623 -3725.90257 0.00000 -2543.50602 0.00000 DYNA PRESS> 0.00000 -3008.79125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1242.00000 -3803.59650 2033.92894 -5837.52544 298.09803 AVER PROP> 21.10927 -3784.39801 2091.52228 19.19849 2119.13437 AVER INTERN> 660.50238 940.19200 0.00000 377.70122 305.48447 AVER EXTERN> -1845.95876 -3728.57743 0.00000 -2546.86931 0.00000 AVER PRESS> 0.00000 -1412.75625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1242.00000 1.20212 22.71023 23.29384 3.32847 FLUC PROP> 0.20754 0.66016 22.05032 1.10253 793.77930 FLUC INTERN> 16.96857 21.36681 0.00000 12.74041 11.80938 FLUC EXTERN> 17.72745 18.57574 0.00000 7.41991 0.00000 FLUC PRESS> 0.00000 529.18620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88656807E-03 1.88656807E-03 E AT STEP 0 : -3785.3422 -3785.3422 CORR. COEFFICIENT : 0.82495660 0.82495660 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 621000 1242.00000 -3805.29423 2023.59315 -5828.88738 296.58319 DYNA PROP> 20.77369 -3786.35405 2079.89850 18.94018 4513.18688 DYNA INTERN> 656.96653 961.15134 0.00000 381.42606 302.99350 DYNA EXTERN> -1862.01623 -3725.90257 0.00000 -2543.50602 0.00000 DYNA PRESS> 0.00000 -3008.79125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621000 UPDECI: Nonbond update at step 621020 UPDECI: Nonbond update at step 621040 UPDECI: Nonbond update at step 621060 UPDECI: Nonbond update at step 621080 DYNA> 621100 1242.20000 -3801.91945 2026.72140 -5828.64084 297.04168 DYNA PROP> 21.31177 -3784.02832 2085.44948 17.89112 2093.15726 DYNA INTERN> 680.51047 962.17956 0.00000 386.42470 297.45302 DYNA EXTERN> -1872.05231 -3728.65171 0.00000 -2554.50457 0.00000 DYNA PRESS> 0.00000 -1395.43817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621100 UPDECI: Nonbond update at step 621120 UPDECI: Nonbond update at step 621140 UPDECI: Nonbond update at step 621160 UPDECI: Nonbond update at step 621180 DYNA> 621200 1242.40000 -3802.88969 2028.21880 -5831.10849 297.26114 DYNA PROP> 21.33034 -3783.80602 2086.85718 19.08367 2302.10105 DYNA INTERN> 684.01135 929.90660 0.00000 387.91400 292.87022 DYNA EXTERN> -1848.03166 -3736.51868 0.00000 -2541.26031 0.00000 DYNA PRESS> 0.00000 -1534.73404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 621200 1242.40000 -3802.88969 2028.21880 -5831.10849 297.26114 DYNA PROP> 21.33034 -3784.00375 2086.85718 18.88594 2302.10105 DYNA INTERN> 684.01135 929.90660 0.00000 387.91400 292.87022 DYNA EXTERN> -1848.03166 -3736.51868 0.00000 -2541.26031 0.00000 DYNA PRESS> 0.00000 -1534.73404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621200 UPDECI: Nonbond update at step 621220 UPDECI: Nonbond update at step 621240 UPDECI: Nonbond update at step 621260 UPDECI: Nonbond update at step 621280 DYNA> 621300 1242.60000 -3802.57710 1991.90668 -5794.48377 291.93914 DYNA PROP> 21.40740 -3783.99116 2050.81799 18.58594 1618.14089 DYNA INTERN> 658.66362 967.59422 0.00000 372.96462 321.15873 DYNA EXTERN> -1829.94521 -3731.54786 0.00000 -2553.37188 0.00000 DYNA PRESS> 0.00000 -1078.76059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621300 UPDECI: Nonbond update at step 621320 UPDECI: Nonbond update at step 621340 UPDECI: Nonbond update at step 621360 UPDECI: Nonbond update at step 621380 DYNA> 621400 1242.80000 -3802.11795 2010.11707 -5812.23502 294.60810 DYNA PROP> 21.42299 -3784.17594 2069.71403 17.94201 466.04003 DYNA INTERN> 668.06686 949.50882 0.00000 383.58259 281.04063 DYNA EXTERN> -1809.92906 -3733.40428 0.00000 -2551.10059 0.00000 DYNA PRESS> 0.00000 -310.69336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 621400 1242.80000 -3802.11795 2010.11707 -5812.23502 294.60810 DYNA PROP> 21.42299 -3782.95838 2069.71403 19.15957 466.04003 DYNA INTERN> 668.06686 949.50882 0.00000 383.58259 281.04063 DYNA EXTERN> -1809.92906 -3733.40428 0.00000 -2551.10059 0.00000 DYNA PRESS> 0.00000 -310.69336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621400 UPDECI: Nonbond update at step 621420 UPDECI: Nonbond update at step 621440 UPDECI: Nonbond update at step 621460 UPDECI: Nonbond update at step 621480 DYNA> 621500 1243.00000 -3804.08665 2049.76381 -5853.85046 300.41884 DYNA PROP> 21.09957 -3783.81405 2107.90257 20.27260 1667.54324 DYNA INTERN> 632.76615 963.11365 0.00000 394.94354 288.13079 DYNA EXTERN> -1871.14872 -3708.16219 0.00000 -2553.49368 0.00000 DYNA PRESS> 0.00000 -1111.69549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621500 UPDECI: Nonbond update at step 621520 UPDECI: Nonbond update at step 621540 UPDECI: Nonbond update at step 621560 UPDECI: Nonbond update at step 621580 DYNA> 621600 1243.20000 -3803.35425 2035.47175 -5838.82600 298.32415 DYNA PROP> 21.32891 -3784.29637 2094.65345 19.05788 2366.28950 DYNA INTERN> 661.52160 935.17118 0.00000 392.13888 293.07464 DYNA EXTERN> -1843.35675 -3723.35770 0.00000 -2554.01784 0.00000 DYNA PRESS> 0.00000 -1577.52633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 621600 1243.20000 -3803.35425 2035.47175 -5838.82600 298.32415 DYNA PROP> 21.32891 -3787.30566 2094.65345 16.04859 2366.28950 DYNA INTERN> 661.52160 935.17118 0.00000 392.13888 293.07464 DYNA EXTERN> -1843.35675 -3723.35770 0.00000 -2554.01784 0.00000 DYNA PRESS> 0.00000 -1577.52633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621600 UPDECI: Nonbond update at step 621620 UPDECI: Nonbond update at step 621640 UPDECI: Nonbond update at step 621660 UPDECI: Nonbond update at step 621680 DYNA> 621700 1243.40000 -3805.26637 2075.26131 -5880.52768 304.15582 DYNA PROP> 21.23676 -3784.33936 2133.42333 20.92701 1351.51812 DYNA INTERN> 655.06183 919.11125 0.00000 369.93158 303.66828 DYNA EXTERN> -1857.05792 -3707.53678 0.00000 -2563.70593 0.00000 DYNA PRESS> 0.00000 -901.01208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621700 UPDECI: Nonbond update at step 621720 UPDECI: Nonbond update at step 621740 UPDECI: Nonbond update at step 621760 UPDECI: Nonbond update at step 621780 DYNA> 621800 1243.60000 -3803.40249 2032.40122 -5835.80372 297.87413 DYNA PROP> 21.39905 -3783.33953 2091.50877 20.06296 1827.55402 DYNA INTERN> 658.92128 918.06849 0.00000 372.33146 337.37579 DYNA EXTERN> -1830.85998 -3754.23170 0.00000 -2537.40907 0.00000 DYNA PRESS> 0.00000 -1218.36935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 621800 1243.60000 -3803.40249 2032.40122 -5835.80372 297.87413 DYNA PROP> 21.39905 -3783.53453 2091.50877 19.86796 1827.55402 DYNA INTERN> 658.92128 918.06849 0.00000 372.33146 337.37579 DYNA EXTERN> -1830.85998 -3754.23170 0.00000 -2537.40907 0.00000 DYNA PRESS> 0.00000 -1218.36935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621800 UPDECI: Nonbond update at step 621820 UPDECI: Nonbond update at step 621840 UPDECI: Nonbond update at step 621860 UPDECI: Nonbond update at step 621880 DYNA> 621900 1243.80000 -3804.30119 2058.32123 -5862.62242 301.67303 DYNA PROP> 21.26273 -3783.73884 2117.12543 20.56234 1371.64752 DYNA INTERN> 654.03309 952.47212 0.00000 371.86729 291.28405 DYNA EXTERN> -1876.61259 -3713.85487 0.00000 -2541.81152 0.00000 DYNA PRESS> 0.00000 -914.43168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 621900 UPDECI: Nonbond update at step 621920 UPDECI: Nonbond update at step 621940 UPDECI: Nonbond update at step 621960 UPDECI: Nonbond update at step 621980 DYNA> 622000 1244.00000 -3804.46787 2039.17533 -5843.64321 298.86696 DYNA PROP> 21.26776 -3782.90457 2097.78195 21.56331 2839.47049 DYNA INTERN> 669.81247 944.90848 0.00000 372.06324 311.60251 DYNA EXTERN> -1864.23814 -3741.80334 0.00000 -2535.98843 0.00000 DYNA PRESS> 0.00000 -1892.98033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1244.00000 -3803.40250 2035.70959 -5839.11210 298.35901 AVER PROP> 21.32771 -3783.81192 2094.49049 19.59058 2177.83554 AVER INTERN> 669.43282 934.07264 0.00000 377.95134 306.05643 AVER EXTERN> -1845.03158 -3732.89119 0.00000 -2548.70256 0.00000 AVER PRESS> 0.00000 -1451.89036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1244.00000 1.00174 23.48913 24.04964 3.44263 FLUC PROP> 0.22922 0.32306 22.93501 1.06206 702.47313 FLUC INTERN> 17.40435 19.71335 0.00000 10.74809 13.29217 FLUC EXTERN> 19.29953 19.42882 0.00000 8.87172 0.00000 FLUC PRESS> 0.00000 468.31542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.27594322E-04 3.27594322E-04 E AT STEP 0 : -3783.9759 -3783.9759 CORR. COEFFICIENT : 0.29272624 0.29272624 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 622000 1244.00000 -3804.46787 2039.17533 -5843.64321 298.86696 DYNA PROP> 21.26776 -3790.77478 2097.78195 13.69310 2839.47049 DYNA INTERN> 669.81247 944.90848 0.00000 372.06324 311.60251 DYNA EXTERN> -1864.23814 -3741.80334 0.00000 -2535.98843 0.00000 DYNA PRESS> 0.00000 -1892.98033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622000 UPDECI: Nonbond update at step 622020 UPDECI: Nonbond update at step 622040 UPDECI: Nonbond update at step 622060 UPDECI: Nonbond update at step 622080 DYNA> 622100 1244.20000 -3802.37078 2031.09945 -5833.47023 297.68334 DYNA PROP> 21.67917 -3782.77740 2091.82731 19.59339 2617.57793 DYNA INTERN> 701.11481 933.24440 0.00000 366.53002 306.79658 DYNA EXTERN> -1855.63991 -3764.36143 0.00000 -2521.15470 0.00000 DYNA PRESS> 0.00000 -1745.05195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622100 UPDECI: Nonbond update at step 622120 UPDECI: Nonbond update at step 622140 UPDECI: Nonbond update at step 622160 UPDECI: Nonbond update at step 622180 DYNA> 622200 1244.40000 -3802.19762 2013.69619 -5815.89382 295.13267 DYNA PROP> 21.73315 -3783.09306 2075.04385 19.10457 2140.34834 DYNA INTERN> 690.81173 940.42217 0.00000 368.95120 316.10886 DYNA EXTERN> -1867.55539 -3750.56280 0.00000 -2514.06959 0.00000 DYNA PRESS> 0.00000 -1426.89890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 622200 1244.40000 -3802.19762 2013.69619 -5815.89382 295.13267 DYNA PROP> 21.73315 -3781.77036 2075.04385 20.42727 2140.34834 DYNA INTERN> 690.81173 940.42217 0.00000 368.95120 316.10886 DYNA EXTERN> -1867.55539 -3750.56280 0.00000 -2514.06959 0.00000 DYNA PRESS> 0.00000 -1426.89890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622200 UPDECI: Nonbond update at step 622220 UPDECI: Nonbond update at step 622240 UPDECI: Nonbond update at step 622260 UPDECI: Nonbond update at step 622280 DYNA> 622300 1244.60000 -3803.98082 2072.75682 -5876.73764 303.78875 DYNA PROP> 21.52477 -3782.65714 2131.62082 21.32368 1847.74971 DYNA INTERN> 666.90853 925.07332 0.00000 386.70497 302.93818 DYNA EXTERN> -1865.49092 -3778.67565 0.00000 -2514.19608 0.00000 DYNA PRESS> 0.00000 -1231.83314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622300 UPDECI: Nonbond update at step 622320 UPDECI: Nonbond update at step 622340 UPDECI: Nonbond update at step 622360 UPDECI: Nonbond update at step 622380 DYNA> 622400 1244.80000 -3802.11321 2071.09312 -5873.20633 303.54492 DYNA PROP> 21.32921 -3781.67309 2130.28184 20.44012 1762.56462 DYNA INTERN> 680.40041 948.57308 0.00000 362.61378 299.36327 DYNA EXTERN> -1862.62760 -3790.74706 0.00000 -2510.78221 0.00000 DYNA PRESS> 0.00000 -1175.04308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 622400 1244.80000 -3802.11321 2071.09312 -5873.20633 303.54492 DYNA PROP> 21.32921 -3784.24821 2130.28184 17.86499 1762.56462 DYNA INTERN> 680.40041 948.57308 0.00000 362.61378 299.36327 DYNA EXTERN> -1862.62760 -3790.74706 0.00000 -2510.78221 0.00000 DYNA PRESS> 0.00000 -1175.04308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622400 UPDECI: Nonbond update at step 622420 UPDECI: Nonbond update at step 622440 UPDECI: Nonbond update at step 622460 UPDECI: Nonbond update at step 622480 DYNA> 622500 1245.00000 -3802.02181 2053.63514 -5855.65694 300.98623 DYNA PROP> 21.37684 -3781.78850 2112.69364 20.23331 1689.90467 DYNA INTERN> 664.95538 924.05038 0.00000 375.62323 316.37854 DYNA EXTERN> -1866.75637 -3747.61421 0.00000 -2522.29389 0.00000 DYNA PRESS> 0.00000 -1126.60311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622500 UPDECI: Nonbond update at step 622520 UPDECI: Nonbond update at step 622540 UPDECI: Nonbond update at step 622560 UPDECI: Nonbond update at step 622580 DYNA> 622600 1245.20000 -3799.98121 2007.97320 -5807.95441 294.29389 DYNA PROP> 21.79523 -3781.94565 2068.94393 18.03555 1326.03278 DYNA INTERN> 700.53301 962.64963 0.00000 360.96697 310.11768 DYNA EXTERN> -1857.31354 -3767.72507 0.00000 -2517.18309 0.00000 DYNA PRESS> 0.00000 -884.02185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 622600 1245.20000 -3799.98121 2007.97320 -5807.95441 294.29389 DYNA PROP> 21.79523 -3781.58144 2068.94393 18.39977 1326.03278 DYNA INTERN> 700.53301 962.64963 0.00000 360.96697 310.11768 DYNA EXTERN> -1857.31354 -3767.72507 0.00000 -2517.18309 0.00000 DYNA PRESS> 0.00000 -884.02185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622600 UPDECI: Nonbond update at step 622620 UPDECI: Nonbond update at step 622640 UPDECI: Nonbond update at step 622660 UPDECI: Nonbond update at step 622680 DYNA> 622700 1245.40000 -3802.39169 2036.65703 -5839.04873 298.49787 DYNA PROP> 21.58459 -3782.69592 2095.86943 19.69577 2609.52770 DYNA INTERN> 699.03827 932.60506 0.00000 344.88594 306.06636 DYNA EXTERN> -1823.16091 -3760.04111 0.00000 -2538.44234 0.00000 DYNA PRESS> 0.00000 -1739.68513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622700 UPDECI: Nonbond update at step 622720 UPDECI: Nonbond update at step 622740 UPDECI: Nonbond update at step 622760 UPDECI: Nonbond update at step 622780 DYNA> 622800 1245.60000 -3804.23857 2067.34550 -5871.58407 302.99565 DYNA PROP> 21.19852 -3783.69586 2125.50146 20.54271 2691.04885 DYNA INTERN> 655.93597 945.49392 0.00000 380.74020 303.33663 DYNA EXTERN> -1861.80033 -3731.46685 0.00000 -2563.82362 0.00000 DYNA PRESS> 0.00000 -1794.03257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 622800 1245.60000 -3804.23857 2067.34550 -5871.58407 302.99565 DYNA PROP> 21.19852 -3780.36244 2125.50146 23.87613 2691.04885 DYNA INTERN> 655.93597 945.49392 0.00000 380.74020 303.33663 DYNA EXTERN> -1861.80033 -3731.46685 0.00000 -2563.82362 0.00000 DYNA PRESS> 0.00000 -1794.03257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622800 UPDECI: Nonbond update at step 622820 UPDECI: Nonbond update at step 622840 UPDECI: Nonbond update at step 622860 UPDECI: Nonbond update at step 622880 DYNA> 622900 1245.80000 -3803.14232 1982.94866 -5786.09098 290.62623 DYNA PROP> 21.41413 -3783.43630 2041.51038 19.70602 2660.19925 DYNA INTERN> 673.57746 968.83508 0.00000 375.73966 323.34213 DYNA EXTERN> -1851.23040 -3712.51277 0.00000 -2563.84214 0.00000 DYNA PRESS> 0.00000 -1773.46616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 622900 UPDECI: Nonbond update at step 622920 UPDECI: Nonbond update at step 622940 UPDECI: Nonbond update at step 622960 UPDECI: Nonbond update at step 622980 DYNA> 623000 1246.00000 -3804.79052 2003.58758 -5808.37810 293.65112 DYNA PROP> 20.97823 -3782.99759 2060.39997 21.79294 2921.93438 DYNA INTERN> 676.99288 926.33775 0.00000 387.63365 314.44556 DYNA EXTERN> -1831.34064 -3722.41488 0.00000 -2560.03242 0.00000 DYNA PRESS> 0.00000 -1947.95626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1246.00000 -3802.48692 2037.88613 -5840.37305 298.67801 AVER PROP> 21.45844 -3782.62728 2097.45468 19.85963 2010.36816 AVER INTERN> 674.91077 937.01814 0.00000 374.24576 304.57391 AVER EXTERN> -1856.28305 -3744.23333 0.00000 -2530.60525 0.00000 AVER PRESS> 0.00000 -1340.24544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1246.00000 1.12629 22.86388 23.34550 3.35099 FLUC PROP> 0.21961 0.68645 22.36514 1.02137 728.01611 FLUC INTERN> 17.04895 19.61806 0.00000 13.44402 12.79288 FLUC EXTERN> 20.08934 23.21219 0.00000 18.58766 0.00000 FLUC PRESS> 0.00000 485.34407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.86832522E-04 -8.86832522E-04 E AT STEP 0 : -3782.1834 -3782.1834 CORR. COEFFICIENT : -0.37294499 -0.37294499 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 623000 1246.00000 -3804.79052 2003.58758 -5808.37810 293.65112 DYNA PROP> 20.97823 -3783.45771 2060.39997 21.33281 2921.93438 DYNA INTERN> 676.99288 926.33775 0.00000 387.63365 314.44556 DYNA EXTERN> -1831.34064 -3722.41488 0.00000 -2560.03242 0.00000 DYNA PRESS> 0.00000 -1947.95626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623000 UPDECI: Nonbond update at step 623020 UPDECI: Nonbond update at step 623040 UPDECI: Nonbond update at step 623060 UPDECI: Nonbond update at step 623080 DYNA> 623100 1246.20000 -3801.37774 1986.05436 -5787.43210 291.08141 DYNA PROP> 21.48245 -3783.54323 2046.06882 17.83451 2141.64600 DYNA INTERN> 689.11688 943.56773 0.00000 375.22868 303.43713 DYNA EXTERN> -1818.05563 -3727.50049 0.00000 -2553.22641 0.00000 DYNA PRESS> 0.00000 -1427.76400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623100 UPDECI: Nonbond update at step 623120 UPDECI: Nonbond update at step 623140 UPDECI: Nonbond update at step 623160 UPDECI: Nonbond update at step 623180 DYNA> 623200 1246.40000 -3803.53844 2020.95081 -5824.48926 296.19593 DYNA PROP> 21.16876 -3783.80516 2078.93140 19.73328 1719.82486 DYNA INTERN> 655.57156 951.22277 0.00000 367.17522 290.20520 DYNA EXTERN> -1804.72684 -3724.68662 0.00000 -2559.25054 0.00000 DYNA PRESS> 0.00000 -1146.54991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 623200 1246.40000 -3803.53844 2020.95081 -5824.48926 296.19593 DYNA PROP> 21.16876 -3781.72927 2078.93140 21.80917 1719.82486 DYNA INTERN> 655.57156 951.22277 0.00000 367.17522 290.20520 DYNA EXTERN> -1804.72684 -3724.68662 0.00000 -2559.25054 0.00000 DYNA PRESS> 0.00000 -1146.54991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623200 UPDECI: Nonbond update at step 623220 UPDECI: Nonbond update at step 623240 UPDECI: Nonbond update at step 623260 UPDECI: Nonbond update at step 623280 DYNA> 623300 1246.60000 -3805.75950 2055.16699 -5860.92648 301.21074 DYNA PROP> 20.59743 -3784.47459 2111.20896 21.28491 2991.01420 DYNA INTERN> 628.92130 954.11160 0.00000 391.70891 294.49669 DYNA EXTERN> -1851.52109 -3704.81929 0.00000 -2573.82459 0.00000 DYNA PRESS> 0.00000 -1994.00947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623300 UPDECI: Nonbond update at step 623320 UPDECI: Nonbond update at step 623340 UPDECI: Nonbond update at step 623360 UPDECI: Nonbond update at step 623380 DYNA> 623400 1246.80000 -3803.85109 2026.33475 -5830.18584 296.98501 DYNA PROP> 21.16025 -3784.20044 2083.88749 19.65065 1637.67306 DYNA INTERN> 640.64102 923.86091 0.00000 388.80341 318.23698 DYNA EXTERN> -1829.76361 -3712.42260 0.00000 -2559.54196 0.00000 DYNA PRESS> 0.00000 -1091.78204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 623400 1246.80000 -3803.85109 2026.33475 -5830.18584 296.98501 DYNA PROP> 21.16025 -3785.53956 2083.88749 18.31153 1637.67306 DYNA INTERN> 640.64102 923.86091 0.00000 388.80341 318.23698 DYNA EXTERN> -1829.76361 -3712.42260 0.00000 -2559.54196 0.00000 DYNA PRESS> 0.00000 -1091.78204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623400 UPDECI: Nonbond update at step 623420 UPDECI: Nonbond update at step 623440 UPDECI: Nonbond update at step 623460 UPDECI: Nonbond update at step 623480 DYNA> 623500 1247.00000 -3803.76439 2053.38740 -5857.15179 300.94992 DYNA PROP> 21.20334 -3783.52415 2111.03203 20.24023 2450.79892 DYNA INTERN> 655.76209 939.88406 0.00000 387.85958 304.44193 DYNA EXTERN> -1848.08264 -3742.90871 0.00000 -2554.10810 0.00000 DYNA PRESS> 0.00000 -1633.86594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623500 UPDECI: Nonbond update at step 623520 UPDECI: Nonbond update at step 623540 UPDECI: Nonbond update at step 623560 UPDECI: Nonbond update at step 623580 DYNA> 623600 1247.20000 -3800.55258 2073.56369 -5874.11626 303.90701 DYNA PROP> 21.36190 -3782.10999 2132.74867 18.44259 825.61155 DYNA INTERN> 632.21514 947.34509 0.00000 372.15345 309.21738 DYNA EXTERN> -1870.53362 -3725.59601 0.00000 -2538.91768 0.00000 DYNA PRESS> 0.00000 -550.40770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 623600 1247.20000 -3800.55258 2073.56369 -5874.11626 303.90701 DYNA PROP> 21.36190 -3773.86101 2132.74867 26.69156 825.61155 DYNA INTERN> 632.21514 947.34509 0.00000 372.15345 309.21738 DYNA EXTERN> -1870.53362 -3725.59601 0.00000 -2538.91768 0.00000 DYNA PRESS> 0.00000 -550.40770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623600 UPDECI: Nonbond update at step 623620 UPDECI: Nonbond update at step 623640 UPDECI: Nonbond update at step 623660 UPDECI: Nonbond update at step 623680 DYNA> 623700 1247.40000 -3802.19047 2078.97687 -5881.16734 304.70038 DYNA PROP> 21.15666 -3780.85315 2136.19989 21.33732 1999.27164 DYNA INTERN> 679.46747 888.05754 0.00000 406.65537 282.77128 DYNA EXTERN> -1889.35487 -3728.67081 0.00000 -2520.09333 0.00000 DYNA PRESS> 0.00000 -1332.84776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623700 UPDECI: Nonbond update at step 623720 UPDECI: Nonbond update at step 623740 UPDECI: Nonbond update at step 623760 UPDECI: Nonbond update at step 623780 DYNA> 623800 1247.60000 -3801.40357 2036.27366 -5837.67723 298.44168 DYNA PROP> 21.52614 -3781.94584 2095.38577 19.45773 1550.61850 DYNA INTERN> 687.36788 914.79113 0.00000 368.35511 304.43516 DYNA EXTERN> -1872.58840 -3714.55134 0.00000 -2525.48677 0.00000 DYNA PRESS> 0.00000 -1033.74567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 623800 1247.60000 -3801.40357 2036.27366 -5837.67723 298.44168 DYNA PROP> 21.52614 -3782.38150 2095.38577 19.02207 1550.61850 DYNA INTERN> 687.36788 914.79113 0.00000 368.35511 304.43516 DYNA EXTERN> -1872.58840 -3714.55134 0.00000 -2525.48677 0.00000 DYNA PRESS> 0.00000 -1033.74567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623800 UPDECI: Nonbond update at step 623820 UPDECI: Nonbond update at step 623840 UPDECI: Nonbond update at step 623860 UPDECI: Nonbond update at step 623880 DYNA> 623900 1247.80000 -3799.23991 2026.61533 -5825.85524 297.02613 DYNA PROP> 21.67765 -3781.57364 2087.10688 17.66627 1274.46036 DYNA INTERN> 696.95483 923.78599 0.00000 391.87410 308.25581 DYNA EXTERN> -1855.51531 -3757.00910 0.00000 -2534.20156 0.00000 DYNA PRESS> 0.00000 -849.64024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 623900 UPDECI: Nonbond update at step 623920 UPDECI: Nonbond update at step 623940 UPDECI: Nonbond update at step 623960 UPDECI: Nonbond update at step 623980 DYNA> 624000 1248.00000 -3800.47159 2013.69917 -5814.17076 295.13311 DYNA PROP> 21.47985 -3781.68029 2073.37815 18.79130 1901.48323 DYNA INTERN> 676.38724 950.02483 0.00000 370.20916 309.93754 DYNA EXTERN> -1829.47781 -3744.89454 0.00000 -2546.35718 0.00000 DYNA PRESS> 0.00000 -1267.65549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1248.00000 -3802.29785 2031.76920 -5834.06705 297.78150 AVER PROP> 21.22915 -3782.79659 2090.28212 19.50126 2094.11458 AVER INTERN> 665.32941 935.87213 0.00000 383.50376 304.05241 AVER EXTERN> -1846.26170 -3729.75105 0.00000 -2546.81201 0.00000 AVER PRESS> 0.00000 -1396.07639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1248.00000 1.54440 26.62354 26.96967 3.90202 FLUC PROP> 0.22957 1.22212 26.09583 1.18021 724.05981 FLUC INTERN> 18.20481 19.62753 0.00000 11.81222 11.51322 FLUC EXTERN> 22.30907 19.82071 0.00000 16.81418 0.00000 FLUC PRESS> 0.00000 482.70654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.19996540E-03 3.19996540E-03 E AT STEP 0 : -3784.3982 -3784.3982 CORR. COEFFICIENT : 0.75585658 0.75585658 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 624000 1248.00000 -3800.47159 2013.69917 -5814.17076 295.13311 DYNA PROP> 21.47985 -3780.12823 2073.37815 20.34336 1901.48323 DYNA INTERN> 676.38724 950.02483 0.00000 370.20916 309.93754 DYNA EXTERN> -1829.47781 -3744.89454 0.00000 -2546.35718 0.00000 DYNA PRESS> 0.00000 -1267.65549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624000 UPDECI: Nonbond update at step 624020 UPDECI: Nonbond update at step 624040 UPDECI: Nonbond update at step 624060 UPDECI: Nonbond update at step 624080 DYNA> 624100 1248.20000 -3803.15983 2034.61008 -5837.76991 298.19786 DYNA PROP> 21.03098 -3782.17381 2092.40723 20.98602 825.36214 DYNA INTERN> 649.34654 933.26545 0.00000 395.93961 300.24017 DYNA EXTERN> -1822.22645 -3747.18580 0.00000 -2547.14944 0.00000 DYNA PRESS> 0.00000 -550.24143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624100 UPDECI: Nonbond update at step 624120 UPDECI: Nonbond update at step 624140 UPDECI: Nonbond update at step 624160 UPDECI: Nonbond update at step 624180 DYNA> 624200 1248.40000 -3801.24469 2019.27594 -5820.52063 295.95045 DYNA PROP> 21.35355 -3782.48526 2079.41595 18.75944 1956.67344 DYNA INTERN> 660.15965 990.87022 0.00000 381.33809 285.59741 DYNA EXTERN> -1851.34824 -3742.04242 0.00000 -2545.09535 0.00000 DYNA PRESS> 0.00000 -1304.44896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 624200 1248.40000 -3801.24469 2019.27594 -5820.52063 295.95045 DYNA PROP> 21.35355 -3779.93539 2079.41595 21.30930 1956.67344 DYNA INTERN> 660.15965 990.87022 0.00000 381.33809 285.59741 DYNA EXTERN> -1851.34824 -3742.04242 0.00000 -2545.09535 0.00000 DYNA PRESS> 0.00000 -1304.44896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624200 UPDECI: Nonbond update at step 624220 UPDECI: Nonbond update at step 624240 UPDECI: Nonbond update at step 624260 UPDECI: Nonbond update at step 624280 DYNA> 624300 1248.60000 -3802.91451 2091.96036 -5894.87487 306.60327 DYNA PROP> 21.27275 -3781.71421 2150.38982 21.20031 2292.22192 DYNA INTERN> 660.98671 944.93548 0.00000 386.50273 270.46352 DYNA EXTERN> -1872.33891 -3738.82106 0.00000 -2546.60333 0.00000 DYNA PRESS> 0.00000 -1528.14795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624300 UPDECI: Nonbond update at step 624320 UPDECI: Nonbond update at step 624340 UPDECI: Nonbond update at step 624360 UPDECI: Nonbond update at step 624380 DYNA> 624400 1248.80000 -3799.13561 2011.50939 -5810.64500 294.81217 DYNA PROP> 21.93077 -3781.35071 2073.34469 17.78490 2892.54736 DYNA INTERN> 721.49791 946.15410 0.00000 353.59379 299.30902 DYNA EXTERN> -1848.40737 -3744.25831 0.00000 -2538.53414 0.00000 DYNA PRESS> 0.00000 -1928.36491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 624400 1248.80000 -3799.13561 2011.50939 -5810.64500 294.81217 DYNA PROP> 21.93077 -3781.99766 2073.34469 17.13796 2892.54736 DYNA INTERN> 721.49791 946.15410 0.00000 353.59379 299.30902 DYNA EXTERN> -1848.40737 -3744.25831 0.00000 -2538.53414 0.00000 DYNA PRESS> 0.00000 -1928.36491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624400 UPDECI: Nonbond update at step 624420 UPDECI: Nonbond update at step 624440 UPDECI: Nonbond update at step 624460 UPDECI: Nonbond update at step 624480 DYNA> 624500 1249.00000 -3799.08151 1984.01618 -5783.09768 290.78269 DYNA PROP> 21.72178 -3780.54323 2044.38368 18.53828 1188.49678 DYNA INTERN> 684.73927 966.89730 0.00000 387.22797 299.47447 DYNA EXTERN> -1854.27070 -3736.33035 0.00000 -2530.83564 0.00000 DYNA PRESS> 0.00000 -792.33119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624500 UPDECI: Nonbond update at step 624520 UPDECI: Nonbond update at step 624540 UPDECI: Nonbond update at step 624560 UPDECI: Nonbond update at step 624580 DYNA> 624600 1249.20000 -3801.59683 2034.60983 -5836.20666 298.19783 DYNA PROP> 21.10125 -3780.92463 2093.50240 20.67220 1963.22348 DYNA INTERN> 658.50794 969.75727 0.00000 368.76078 293.70815 DYNA EXTERN> -1832.14145 -3757.11572 0.00000 -2537.68364 0.00000 DYNA PRESS> 0.00000 -1308.81565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 624600 1249.20000 -3801.59683 2034.60983 -5836.20666 298.19783 DYNA PROP> 21.10125 -3774.70310 2093.50240 26.89373 1963.22348 DYNA INTERN> 658.50794 969.75727 0.00000 368.76078 293.70815 DYNA EXTERN> -1832.14145 -3757.11572 0.00000 -2537.68364 0.00000 DYNA PRESS> 0.00000 -1308.81565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624600 UPDECI: Nonbond update at step 624620 UPDECI: Nonbond update at step 624640 UPDECI: Nonbond update at step 624660 UPDECI: Nonbond update at step 624680 DYNA> 624700 1249.40000 -3802.81637 2051.41047 -5854.22684 300.66017 DYNA PROP> 21.34824 -3781.54995 2109.70484 21.26641 2348.50411 DYNA INTERN> 691.86339 949.95516 0.00000 354.22447 278.74190 DYNA EXTERN> -1838.00379 -3754.08051 0.00000 -2536.92747 0.00000 DYNA PRESS> 0.00000 -1565.66941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624700 UPDECI: Nonbond update at step 624720 UPDECI: Nonbond update at step 624740 UPDECI: Nonbond update at step 624760 UPDECI: Nonbond update at step 624780 DYNA> 624800 1249.60000 -3801.75943 2018.63586 -5820.39529 295.85664 DYNA PROP> 21.57675 -3782.19995 2078.86279 19.55948 1881.47304 DYNA INTERN> 660.44372 946.15697 0.00000 366.43431 299.64538 DYNA EXTERN> -1847.75840 -3693.96644 0.00000 -2551.35082 0.00000 DYNA PRESS> 0.00000 -1254.31536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 624800 1249.60000 -3801.75943 2018.63586 -5820.39529 295.85664 DYNA PROP> 21.57675 -3783.77282 2078.86279 17.98661 1881.47304 DYNA INTERN> 660.44372 946.15697 0.00000 366.43431 299.64538 DYNA EXTERN> -1847.75840 -3693.96644 0.00000 -2551.35082 0.00000 DYNA PRESS> 0.00000 -1254.31536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624800 UPDECI: Nonbond update at step 624820 UPDECI: Nonbond update at step 624840 UPDECI: Nonbond update at step 624860 UPDECI: Nonbond update at step 624880 DYNA> 624900 1249.80000 -3800.91428 2017.52159 -5818.43587 295.69333 DYNA PROP> 21.87436 -3782.14936 2078.65209 18.76492 1758.45258 DYNA INTERN> 683.56515 929.25759 0.00000 368.07563 319.95895 DYNA EXTERN> -1832.79016 -3744.16345 0.00000 -2542.33958 0.00000 DYNA PRESS> 0.00000 -1172.30172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 624900 UPDECI: Nonbond update at step 624920 UPDECI: Nonbond update at step 624940 UPDECI: Nonbond update at step 624960 UPDECI: Nonbond update at step 624980 DYNA> 625000 1250.00000 -3802.30120 2075.81495 -5878.11615 304.23696 DYNA PROP> 21.37876 -3781.95149 2135.42583 20.34971 2778.21794 DYNA INTERN> 663.88225 909.97683 0.00000 397.74775 280.67443 DYNA EXTERN> -1857.77898 -3721.59239 0.00000 -2551.02605 0.00000 DYNA PRESS> 0.00000 -1852.14529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1250.00000 -3801.50019 2036.31129 -5837.81148 298.44720 AVER PROP> 21.45155 -3781.65325 2095.85940 19.84694 2147.00699 AVER INTERN> 676.61963 938.72162 0.00000 379.50152 297.60837 AVER EXTERN> -1855.73157 -3730.83869 0.00000 -2543.69236 0.00000 AVER PRESS> 0.00000 -1431.33799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1250.00000 1.18478 25.82705 26.43201 3.78528 FLUC PROP> 0.22229 0.65171 25.32402 1.09830 766.91336 FLUC INTERN> 18.87757 20.14202 0.00000 14.31908 11.75977 FLUC EXTERN> 17.88803 18.13414 0.00000 9.01528 0.00000 FLUC PRESS> 0.00000 511.27557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.37167256E-04 2.37167256E-04 E AT STEP 0 : -3781.7720 -3781.7720 CORR. COEFFICIENT : 0.10505340 0.10505340 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 625000 1250.00000 -3802.30120 2075.81495 -5878.11615 304.23696 DYNA PROP> 21.37876 -3791.16344 2135.42583 11.13776 2778.21794 DYNA INTERN> 663.88225 909.97683 0.00000 397.74775 280.67443 DYNA EXTERN> -1857.77898 -3721.59239 0.00000 -2551.02605 0.00000 DYNA PRESS> 0.00000 -1852.14529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625000 UPDECI: Nonbond update at step 625020 UPDECI: Nonbond update at step 625040 UPDECI: Nonbond update at step 625060 UPDECI: Nonbond update at step 625080 DYNA> 625100 1250.20000 -3800.00349 2015.12915 -5815.13264 295.34269 DYNA PROP> 21.52615 -3781.01364 2075.65295 18.98985 2790.48072 DYNA INTERN> 683.75261 951.49044 0.00000 380.66123 302.81255 DYNA EXTERN> -1846.12291 -3739.43592 0.00000 -2548.29064 0.00000 DYNA PRESS> 0.00000 -1860.32048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625100 UPDECI: Nonbond update at step 625120 UPDECI: Nonbond update at step 625140 UPDECI: Nonbond update at step 625160 UPDECI: Nonbond update at step 625180 DYNA> 625200 1250.40000 -3800.56058 2031.79780 -5832.35838 297.78569 DYNA PROP> 21.40282 -3780.48671 2091.35062 20.07388 1248.03864 DYNA INTERN> 648.57398 958.40445 0.00000 388.31859 311.22451 DYNA EXTERN> -1825.26345 -3782.61508 0.00000 -2531.00138 0.00000 DYNA PRESS> 0.00000 -832.02576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 625200 1250.40000 -3800.56058 2031.79780 -5832.35838 297.78569 DYNA PROP> 21.40282 -3781.02846 2091.35062 19.53212 1248.03864 DYNA INTERN> 648.57398 958.40445 0.00000 388.31859 311.22451 DYNA EXTERN> -1825.26345 -3782.61508 0.00000 -2531.00138 0.00000 DYNA PRESS> 0.00000 -832.02576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625200 UPDECI: Nonbond update at step 625220 UPDECI: Nonbond update at step 625240 UPDECI: Nonbond update at step 625260 UPDECI: Nonbond update at step 625280 DYNA> 625300 1250.60000 -3801.33409 2067.83433 -5869.16842 303.06730 DYNA PROP> 21.28556 -3780.08168 2126.55457 21.25240 -140.26568 DYNA INTERN> 639.68120 953.32210 0.00000 383.24957 279.73800 DYNA EXTERN> -1849.89835 -3736.81878 0.00000 -2538.44216 0.00000 DYNA PRESS> 0.00000 93.51045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625300 UPDECI: Nonbond update at step 625320 UPDECI: Nonbond update at step 625340 UPDECI: Nonbond update at step 625360 UPDECI: Nonbond update at step 625380 DYNA> 625400 1250.80000 -3798.79046 1970.89163 -5769.68209 288.85912 DYNA PROP> 21.54974 -3779.69458 2031.22297 19.09588 356.94434 DYNA INTERN> 670.60678 932.16628 0.00000 366.24551 321.37782 DYNA EXTERN> -1822.45285 -3699.79142 0.00000 -2537.83421 0.00000 DYNA PRESS> 0.00000 -237.96289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 625400 1250.80000 -3798.79046 1970.89163 -5769.68209 288.85912 DYNA PROP> 21.54974 -3776.10363 2031.22297 22.68683 356.94434 DYNA INTERN> 670.60678 932.16628 0.00000 366.24551 321.37782 DYNA EXTERN> -1822.45285 -3699.79142 0.00000 -2537.83421 0.00000 DYNA PRESS> 0.00000 -237.96289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625400 UPDECI: Nonbond update at step 625420 UPDECI: Nonbond update at step 625440 UPDECI: Nonbond update at step 625460 UPDECI: Nonbond update at step 625480 DYNA> 625500 1251.00000 -3800.85577 2056.89361 -5857.74939 301.46380 DYNA PROP> 21.38869 -3779.57147 2115.59609 21.28431 2399.28033 DYNA INTERN> 687.79751 920.86423 0.00000 352.19411 295.09147 DYNA EXTERN> -1852.18797 -3715.93728 0.00000 -2545.57145 0.00000 DYNA PRESS> 0.00000 -1599.52022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625500 UPDECI: Nonbond update at step 625520 UPDECI: Nonbond update at step 625540 UPDECI: Nonbond update at step 625560 UPDECI: Nonbond update at step 625580 DYNA> 625600 1251.20000 -3798.02716 2040.30879 -5838.33595 299.03308 DYNA PROP> 21.84937 -3779.54799 2101.68708 18.47917 1886.02295 DYNA INTERN> 683.06755 952.62783 0.00000 387.51446 296.57070 DYNA EXTERN> -1870.84526 -3737.41321 0.00000 -2549.85802 0.00000 DYNA PRESS> 0.00000 -1257.34863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 625600 1251.20000 -3798.02716 2040.30879 -5838.33595 299.03308 DYNA PROP> 21.84937 -3782.31455 2101.68708 15.71261 1886.02295 DYNA INTERN> 683.06755 952.62783 0.00000 387.51446 296.57070 DYNA EXTERN> -1870.84526 -3737.41321 0.00000 -2549.85802 0.00000 DYNA PRESS> 0.00000 -1257.34863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625600 UPDECI: Nonbond update at step 625620 UPDECI: Nonbond update at step 625640 UPDECI: Nonbond update at step 625660 UPDECI: Nonbond update at step 625680 DYNA> 625700 1251.40000 -3800.03975 2030.41755 -5830.45730 297.58340 DYNA PROP> 21.48774 -3779.83982 2090.52269 20.19993 848.14096 DYNA INTERN> 642.84283 972.11356 0.00000 370.87308 298.56119 DYNA EXTERN> -1868.00685 -3711.03763 0.00000 -2535.80349 0.00000 DYNA PRESS> 0.00000 -565.42730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625700 UPDECI: Nonbond update at step 625720 UPDECI: Nonbond update at step 625740 UPDECI: Nonbond update at step 625760 UPDECI: Nonbond update at step 625780 DYNA> 625800 1251.60000 -3799.34524 2019.84510 -5819.19035 296.03387 DYNA PROP> 21.71899 -3779.57333 2080.41530 19.77191 1944.41818 DYNA INTERN> 695.84778 934.93396 0.00000 394.54427 287.40648 DYNA EXTERN> -1888.37162 -3718.20954 0.00000 -2525.34167 0.00000 DYNA PRESS> 0.00000 -1296.27879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 625800 1251.60000 -3799.34524 2019.84510 -5819.19035 296.03387 DYNA PROP> 21.71899 -3778.46472 2080.41530 20.88053 1944.41818 DYNA INTERN> 695.84778 934.93396 0.00000 394.54427 287.40648 DYNA EXTERN> -1888.37162 -3718.20954 0.00000 -2525.34167 0.00000 DYNA PRESS> 0.00000 -1296.27879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625800 UPDECI: Nonbond update at step 625820 UPDECI: Nonbond update at step 625840 UPDECI: Nonbond update at step 625860 UPDECI: Nonbond update at step 625880 DYNA> 625900 1251.80000 -3803.12595 2085.46188 -5888.58783 305.65084 DYNA PROP> 21.19952 -3779.54669 2142.86607 23.57926 1778.28511 DYNA INTERN> 647.84314 934.16716 0.00000 388.72234 283.58913 DYNA EXTERN> -1863.79944 -3749.59446 0.00000 -2529.51570 0.00000 DYNA PRESS> 0.00000 -1185.52341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 625900 UPDECI: Nonbond update at step 625920 UPDECI: Nonbond update at step 625940 UPDECI: Nonbond update at step 625960 UPDECI: Nonbond update at step 625980 DYNA> 626000 1252.00000 -3801.70084 2076.88551 -5878.58636 304.39386 DYNA PROP> 21.29991 -3779.71124 2135.58604 21.98960 3199.93536 DYNA INTERN> 666.75174 913.24659 0.00000 393.31424 316.66196 DYNA EXTERN> -1878.78280 -3755.77965 0.00000 -2533.99843 0.00000 DYNA PRESS> 0.00000 -2133.29024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1252.00000 -3800.01269 2034.13070 -5834.14338 298.12760 AVER PROP> 21.56384 -3779.99988 2094.16396 20.01280 2087.91925 AVER INTERN> 678.40615 936.38222 0.00000 383.43824 298.10095 AVER EXTERN> -1854.11088 -3737.11803 0.00000 -2539.24203 0.00000 AVER PRESS> 0.00000 -1391.94617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1252.00000 1.20812 24.98556 25.72658 3.66195 FLUC PROP> 0.22356 0.59430 24.31397 1.17194 717.01409 FLUC INTERN> 18.85223 22.16119 0.00000 13.43410 11.60826 FLUC EXTERN> 20.19777 20.43823 0.00000 8.14797 0.00000 FLUC PRESS> 0.00000 478.00939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.59234917E-03 1.59234917E-03 E AT STEP 0 : -3780.7969 -3780.7969 CORR. COEFFICIENT : 0.77347250 0.77347250 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 626000 1252.00000 -3801.70084 2076.88551 -5878.58636 304.39386 DYNA PROP> 21.29991 -3786.02886 2135.58604 15.67198 3199.93536 DYNA INTERN> 666.75174 913.24659 0.00000 393.31424 316.66196 DYNA EXTERN> -1878.78280 -3755.77965 0.00000 -2533.99843 0.00000 DYNA PRESS> 0.00000 -2133.29024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626000 UPDECI: Nonbond update at step 626020 UPDECI: Nonbond update at step 626040 UPDECI: Nonbond update at step 626060 UPDECI: Nonbond update at step 626080 DYNA> 626100 1252.20000 -3801.22280 2026.99766 -5828.22046 297.08217 DYNA PROP> 21.26747 -3779.51588 2086.33091 21.70692 1072.48496 DYNA INTERN> 641.61452 969.34834 0.00000 383.42729 300.09605 DYNA EXTERN> -1859.75026 -3730.61872 0.00000 -2532.33769 0.00000 DYNA PRESS> 0.00000 -714.98997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626100 UPDECI: Nonbond update at step 626120 UPDECI: Nonbond update at step 626140 UPDECI: Nonbond update at step 626160 UPDECI: Nonbond update at step 626180 DYNA> 626200 1252.40000 -3798.76203 2009.45804 -5808.22007 294.51151 DYNA PROP> 21.93017 -3779.17773 2070.74837 19.58430 2776.98547 DYNA INTERN> 694.52673 924.21524 0.00000 385.00486 300.97072 DYNA EXTERN> -1865.08403 -3723.18167 0.00000 -2524.67191 0.00000 DYNA PRESS> 0.00000 -1851.32365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 626200 1252.40000 -3798.76203 2009.45804 -5808.22007 294.51151 DYNA PROP> 21.93017 -3778.53164 2070.74837 20.23039 2776.98547 DYNA INTERN> 694.52673 924.21524 0.00000 385.00486 300.97072 DYNA EXTERN> -1865.08403 -3723.18167 0.00000 -2524.67191 0.00000 DYNA PRESS> 0.00000 -1851.32365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626200 UPDECI: Nonbond update at step 626220 UPDECI: Nonbond update at step 626240 UPDECI: Nonbond update at step 626260 UPDECI: Nonbond update at step 626280 DYNA> 626300 1252.60000 -3799.76390 2005.84680 -5805.61071 293.98224 DYNA PROP> 21.51529 -3779.18786 2065.61993 20.57605 1529.58495 DYNA INTERN> 669.46750 967.02234 0.00000 381.76053 276.18388 DYNA EXTERN> -1858.15625 -3716.15522 0.00000 -2525.73350 0.00000 DYNA PRESS> 0.00000 -1019.72330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626300 UPDECI: Nonbond update at step 626320 UPDECI: Nonbond update at step 626340 UPDECI: Nonbond update at step 626360 UPDECI: Nonbond update at step 626380 DYNA> 626400 1252.80000 -3800.99358 2052.20226 -5853.19585 300.77622 DYNA PROP> 21.26679 -3779.60937 2110.81855 21.38421 1963.26481 DYNA INTERN> 654.72230 927.58232 0.00000 390.06668 308.80922 DYNA EXTERN> -1888.27185 -3706.58018 0.00000 -2539.52433 0.00000 DYNA PRESS> 0.00000 -1308.84320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 626400 1252.80000 -3800.99358 2052.20226 -5853.19585 300.77622 DYNA PROP> 21.26679 -3779.67125 2110.81855 21.32233 1963.26481 DYNA INTERN> 654.72230 927.58232 0.00000 390.06668 308.80922 DYNA EXTERN> -1888.27185 -3706.58018 0.00000 -2539.52433 0.00000 DYNA PRESS> 0.00000 -1308.84320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626400 UPDECI: Nonbond update at step 626420 UPDECI: Nonbond update at step 626440 UPDECI: Nonbond update at step 626460 UPDECI: Nonbond update at step 626480 DYNA> 626500 1253.00000 -3799.90194 2039.53444 -5839.43638 298.91959 DYNA PROP> 21.63666 -3779.95130 2099.35296 19.95064 3022.89172 DYNA INTERN> 686.79587 940.63437 0.00000 380.66732 266.90635 DYNA EXTERN> -1865.45855 -3699.84748 0.00000 -2549.13425 0.00000 DYNA PRESS> 0.00000 -2015.26115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626500 UPDECI: Nonbond update at step 626520 UPDECI: Nonbond update at step 626540 UPDECI: Nonbond update at step 626560 UPDECI: Nonbond update at step 626580 DYNA> 626600 1253.20000 -3799.66987 2059.32241 -5858.99228 301.81977 DYNA PROP> 21.47676 -3779.35820 2119.32791 20.31167 2557.26730 DYNA INTERN> 679.84799 935.21495 0.00000 365.90736 307.00755 DYNA EXTERN> -1880.13948 -3720.63331 0.00000 -2546.19733 0.00000 DYNA PRESS> 0.00000 -1704.84487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 626600 1253.20000 -3799.66987 2059.32241 -5858.99228 301.81977 DYNA PROP> 21.47676 -3779.33865 2119.32791 20.33123 2557.26730 DYNA INTERN> 679.84799 935.21495 0.00000 365.90736 307.00755 DYNA EXTERN> -1880.13948 -3720.63331 0.00000 -2546.19733 0.00000 DYNA PRESS> 0.00000 -1704.84487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626600 UPDECI: Nonbond update at step 626620 UPDECI: Nonbond update at step 626640 UPDECI: Nonbond update at step 626660 UPDECI: Nonbond update at step 626680 DYNA> 626700 1253.40000 -3797.66218 1986.64110 -5784.30328 291.16740 DYNA PROP> 21.79661 -3779.35184 2047.45077 18.31034 2677.74137 DYNA INTERN> 700.97035 930.54945 0.00000 373.25237 319.08139 DYNA EXTERN> -1835.75894 -3728.68908 0.00000 -2543.70882 0.00000 DYNA PRESS> 0.00000 -1785.16091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626700 UPDECI: Nonbond update at step 626720 UPDECI: Nonbond update at step 626740 UPDECI: Nonbond update at step 626760 UPDECI: Nonbond update at step 626780 DYNA> 626800 1253.60000 -3801.03522 2077.24809 -5878.28331 304.44700 DYNA PROP> 21.24892 -3779.17217 2134.91290 21.86305 2403.85678 DYNA INTERN> 659.51282 898.97651 0.00000 392.17525 298.04366 DYNA EXTERN> -1844.47800 -3737.78464 0.00000 -2544.72890 0.00000 DYNA PRESS> 0.00000 -1602.57119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 626800 1253.60000 -3801.03522 2077.24809 -5878.28331 304.44700 DYNA PROP> 21.24892 -3783.81153 2134.91290 17.22369 2403.85678 DYNA INTERN> 659.51282 898.97651 0.00000 392.17525 298.04366 DYNA EXTERN> -1844.47800 -3737.78464 0.00000 -2544.72890 0.00000 DYNA PRESS> 0.00000 -1602.57119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626800 UPDECI: Nonbond update at step 626820 UPDECI: Nonbond update at step 626840 UPDECI: Nonbond update at step 626860 UPDECI: Nonbond update at step 626880 DYNA> 626900 1253.80000 -3796.28761 1959.43487 -5755.72248 287.17999 DYNA PROP> 21.94534 -3779.09803 2021.12038 17.18958 2658.68631 DYNA INTERN> 688.48372 964.26941 0.00000 411.95614 302.58371 DYNA EXTERN> -1863.40479 -3717.15752 0.00000 -2542.45316 0.00000 DYNA PRESS> 0.00000 -1772.45754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 626900 UPDECI: Nonbond update at step 626920 UPDECI: Nonbond update at step 626940 UPDECI: Nonbond update at step 626960 UPDECI: Nonbond update at step 626980 DYNA> 627000 1254.00000 -3799.16557 2003.05118 -5802.21675 293.57251 DYNA PROP> 21.36383 -3778.59923 2062.39734 20.56634 2318.25564 DYNA INTERN> 684.12463 950.84585 0.00000 397.65488 289.46710 DYNA EXTERN> -1866.46730 -3711.43555 0.00000 -2546.40635 0.00000 DYNA PRESS> 0.00000 -1545.50376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1254.00000 -3799.33066 2029.70173 -5829.03239 297.47848 AVER PROP> 21.55656 -3779.32165 2089.72716 20.00901 2063.93368 AVER INTERN> 676.14615 937.44479 0.00000 383.69186 297.33443 AVER EXTERN> -1859.65611 -3725.40972 0.00000 -2538.58379 0.00000 AVER PRESS> 0.00000 -1375.95579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1254.00000 1.32987 26.84077 27.68230 3.93385 FLUC PROP> 0.26899 0.37871 26.09619 1.39152 646.08954 FLUC INTERN> 18.33523 20.11205 0.00000 12.83907 11.62254 FLUC EXTERN> 19.69814 15.45282 0.00000 9.09270 0.00000 FLUC PRESS> 0.00000 430.72636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.85131603E-04 5.85131603E-04 E AT STEP 0 : -3779.6145 -3779.6145 CORR. COEFFICIENT : 0.44601783 0.44601783 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 627000 1254.00000 -3799.16557 2003.05118 -5802.21675 293.57251 DYNA PROP> 21.36383 -3778.49879 2062.39734 20.66678 2318.25564 DYNA INTERN> 684.12463 950.84585 0.00000 397.65488 289.46710 DYNA EXTERN> -1866.46730 -3711.43555 0.00000 -2546.40635 0.00000 DYNA PRESS> 0.00000 -1545.50376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627000 UPDECI: Nonbond update at step 627020 UPDECI: Nonbond update at step 627040 UPDECI: Nonbond update at step 627060 UPDECI: Nonbond update at step 627080 DYNA> 627100 1254.20000 -3798.95491 2026.47919 -5825.43410 297.00618 DYNA PROP> 21.32470 -3778.22357 2085.44652 20.73134 1856.24492 DYNA INTERN> 658.94416 942.55602 0.00000 392.06069 294.91022 DYNA EXTERN> -1829.45113 -3741.44504 0.00000 -2543.00902 0.00000 DYNA PRESS> 0.00000 -1237.49661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627100 UPDECI: Nonbond update at step 627120 UPDECI: Nonbond update at step 627140 UPDECI: Nonbond update at step 627160 UPDECI: Nonbond update at step 627180 DYNA> 627200 1254.40000 -3797.48220 1991.51444 -5788.99664 291.88165 DYNA PROP> 21.46713 -3777.89891 2051.21886 19.58329 1607.29895 DYNA INTERN> 656.91440 961.16969 0.00000 374.72978 309.46595 DYNA EXTERN> -1831.94448 -3725.53166 0.00000 -2533.80032 0.00000 DYNA PRESS> 0.00000 -1071.53263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 627200 1254.40000 -3797.48220 1991.51444 -5788.99664 291.88165 DYNA PROP> 21.46713 -3774.89963 2051.21886 22.58258 1607.29895 DYNA INTERN> 656.91440 961.16969 0.00000 374.72978 309.46595 DYNA EXTERN> -1831.94448 -3725.53166 0.00000 -2533.80032 0.00000 DYNA PRESS> 0.00000 -1071.53263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627200 UPDECI: Nonbond update at step 627220 UPDECI: Nonbond update at step 627240 UPDECI: Nonbond update at step 627260 UPDECI: Nonbond update at step 627280 DYNA> 627300 1254.60000 -3796.48363 2029.99010 -5826.47374 297.52075 DYNA PROP> 21.71160 -3778.61662 2091.30391 17.86702 1583.87635 DYNA INTERN> 685.39127 918.36410 0.00000 374.44630 299.40281 DYNA EXTERN> -1831.95686 -3740.09576 0.00000 -2532.02561 0.00000 DYNA PRESS> 0.00000 -1055.91757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627300 UPDECI: Nonbond update at step 627320 UPDECI: Nonbond update at step 627340 UPDECI: Nonbond update at step 627360 UPDECI: Nonbond update at step 627380 DYNA> 627400 1254.80000 -3797.04969 2054.98756 -5852.03725 301.18444 DYNA PROP> 21.58994 -3778.19839 2115.24495 18.85130 4091.71756 DYNA INTERN> 702.04253 949.32278 0.00000 366.22863 292.98904 DYNA EXTERN> -1893.26198 -3719.04166 0.00000 -2550.31659 0.00000 DYNA PRESS> 0.00000 -2727.81171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 627400 1254.80000 -3797.04969 2054.98756 -5852.03725 301.18444 DYNA PROP> 21.58994 -3777.52503 2115.24495 19.52466 4091.71756 DYNA INTERN> 702.04253 949.32278 0.00000 366.22863 292.98904 DYNA EXTERN> -1893.26198 -3719.04166 0.00000 -2550.31659 0.00000 DYNA PRESS> 0.00000 -2727.81171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627400 UPDECI: Nonbond update at step 627420 UPDECI: Nonbond update at step 627440 UPDECI: Nonbond update at step 627460 UPDECI: Nonbond update at step 627480 DYNA> 627500 1255.00000 -3798.23824 2026.32247 -5824.56070 296.98321 DYNA PROP> 21.30539 -3778.13952 2085.62056 20.09872 1044.91863 DYNA INTERN> 669.38216 961.30274 0.00000 364.02996 292.50343 DYNA EXTERN> -1824.52494 -3743.63239 0.00000 -2543.62167 0.00000 DYNA PRESS> 0.00000 -696.61242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627500 UPDECI: Nonbond update at step 627520 UPDECI: Nonbond update at step 627540 UPDECI: Nonbond update at step 627560 UPDECI: Nonbond update at step 627580 DYNA> 627600 1255.20000 -3798.55809 2037.19738 -5835.75547 298.57707 DYNA PROP> 21.15133 -3778.48143 2095.69799 20.07666 1731.38518 DYNA INTERN> 661.27303 933.00005 0.00000 377.76901 304.32302 DYNA EXTERN> -1863.89162 -3707.62977 0.00000 -2540.59918 0.00000 DYNA PRESS> 0.00000 -1154.25678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 627600 1255.20000 -3798.55809 2037.19738 -5835.75547 298.57707 DYNA PROP> 21.15133 -3782.06770 2095.69799 16.49039 1731.38518 DYNA INTERN> 661.27303 933.00005 0.00000 377.76901 304.32302 DYNA EXTERN> -1863.89162 -3707.62977 0.00000 -2540.59918 0.00000 DYNA PRESS> 0.00000 -1154.25678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627600 UPDECI: Nonbond update at step 627620 UPDECI: Nonbond update at step 627640 UPDECI: Nonbond update at step 627660 UPDECI: Nonbond update at step 627680 DYNA> 627700 1255.40000 -3797.33607 2068.57324 -5865.90932 303.17560 DYNA PROP> 21.29801 -3777.84031 2127.70919 19.49577 915.49107 DYNA INTERN> 665.62573 899.24329 0.00000 386.00787 283.56511 DYNA EXTERN> -1823.33138 -3749.03260 0.00000 -2527.98734 0.00000 DYNA PRESS> 0.00000 -610.32738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627700 UPDECI: Nonbond update at step 627720 UPDECI: Nonbond update at step 627740 UPDECI: Nonbond update at step 627760 UPDECI: Nonbond update at step 627780 DYNA> 627800 1255.60000 -3795.12349 2051.99384 -5847.11733 300.74567 DYNA PROP> 21.52634 -3777.47731 2112.32900 17.64618 2165.81273 DYNA INTERN> 664.60379 924.05343 0.00000 382.20571 312.01576 DYNA EXTERN> -1857.03738 -3749.41830 0.00000 -2523.54034 0.00000 DYNA PRESS> 0.00000 -1443.87515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 627800 1255.60000 -3795.12349 2051.99384 -5847.11733 300.74567 DYNA PROP> 21.52634 -3772.08370 2112.32900 23.03979 2165.81273 DYNA INTERN> 664.60379 924.05343 0.00000 382.20571 312.01576 DYNA EXTERN> -1857.03738 -3749.41830 0.00000 -2523.54034 0.00000 DYNA PRESS> 0.00000 -1443.87515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627800 UPDECI: Nonbond update at step 627820 UPDECI: Nonbond update at step 627840 UPDECI: Nonbond update at step 627860 UPDECI: Nonbond update at step 627880 DYNA> 627900 1255.80000 -3797.82126 2082.26283 -5880.08408 305.18198 DYNA PROP> 21.06700 -3777.96526 2140.25294 19.85600 2281.67222 DYNA INTERN> 641.64641 957.63966 0.00000 388.95813 293.84439 DYNA EXTERN> -1863.54415 -3765.91542 0.00000 -2532.71311 0.00000 DYNA PRESS> 0.00000 -1521.11481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 627900 UPDECI: Nonbond update at step 627920 UPDECI: Nonbond update at step 627940 UPDECI: Nonbond update at step 627960 UPDECI: Nonbond update at step 627980 DYNA> 628000 1256.00000 -3798.19384 2020.05718 -5818.25102 296.06495 DYNA PROP> 21.13583 -3778.84524 2078.25947 19.34860 3075.58406 DYNA INTERN> 669.85276 929.56207 0.00000 383.32676 312.55391 DYNA EXTERN> -1854.41690 -3714.09607 0.00000 -2545.03356 0.00000 DYNA PRESS> 0.00000 -2050.38938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1256.00000 -3797.78338 2032.29132 -5830.07470 297.85802 AVER PROP> 21.36927 -3778.07562 2091.41851 19.70776 2106.50872 AVER INTERN> 669.98505 938.56580 0.00000 380.07349 299.88891 AVER EXTERN> -1852.19785 -3727.90329 0.00000 -2538.48681 0.00000 AVER PRESS> 0.00000 -1404.33915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1256.00000 1.19174 27.19187 27.83705 3.98531 FLUC PROP> 0.24382 0.41278 26.44472 1.22044 713.93244 FLUC INTERN> 19.26261 21.31586 0.00000 13.83557 11.86340 FLUC EXTERN> 21.74577 19.16882 0.00000 6.23879 0.00000 FLUC PRESS> 0.00000 475.95496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.13243149E-05 6.13243149E-05 E AT STEP 0 : -3778.1063 -3778.1063 CORR. COEFFICIENT : 4.28865803E-02 4.28865803E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 628000 1256.00000 -3798.19384 2020.05718 -5818.25102 296.06495 DYNA PROP> 21.13583 -3781.99407 2078.25947 16.19978 3075.58406 DYNA INTERN> 669.85276 929.56207 0.00000 383.32676 312.55391 DYNA EXTERN> -1854.41690 -3714.09607 0.00000 -2545.03356 0.00000 DYNA PRESS> 0.00000 -2050.38938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628000 UPDECI: Nonbond update at step 628020 UPDECI: Nonbond update at step 628040 UPDECI: Nonbond update at step 628060 UPDECI: Nonbond update at step 628080 DYNA> 628100 1256.20000 -3799.39634 2064.22395 -5863.62029 302.53815 DYNA PROP> 20.76624 -3777.72242 2120.16640 21.67392 529.54190 DYNA INTERN> 635.15767 898.09880 0.00000 390.08571 285.31607 DYNA EXTERN> -1837.26756 -3707.62298 0.00000 -2527.38799 0.00000 DYNA PRESS> 0.00000 -353.02794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628100 UPDECI: Nonbond update at step 628120 UPDECI: Nonbond update at step 628140 UPDECI: Nonbond update at step 628160 UPDECI: Nonbond update at step 628180 DYNA> 628200 1256.40000 -3795.53369 2029.31934 -5824.85302 297.42244 DYNA PROP> 21.49937 -3777.53906 2089.22119 17.99463 2257.27516 DYNA INTERN> 669.73020 977.11626 0.00000 352.85211 317.63347 DYNA EXTERN> -1874.28864 -3738.39796 0.00000 -2529.49846 0.00000 DYNA PRESS> 0.00000 -1504.85011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 628200 1256.40000 -3795.53369 2029.31934 -5824.85302 297.42244 DYNA PROP> 21.49937 -3777.39644 2089.22119 18.13724 2257.27516 DYNA INTERN> 669.73020 977.11626 0.00000 352.85211 317.63347 DYNA EXTERN> -1874.28864 -3738.39796 0.00000 -2529.49846 0.00000 DYNA PRESS> 0.00000 -1504.85011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628200 UPDECI: Nonbond update at step 628220 UPDECI: Nonbond update at step 628240 UPDECI: Nonbond update at step 628260 UPDECI: Nonbond update at step 628280 DYNA> 628300 1256.60000 -3794.40707 2054.55119 -5848.95826 301.12049 DYNA PROP> 21.38317 -3775.93018 2114.03418 18.47689 2623.79672 DYNA INTERN> 663.61175 971.69217 0.00000 358.52887 305.65131 DYNA EXTERN> -1877.29488 -3754.87682 0.00000 -2516.27066 0.00000 DYNA PRESS> 0.00000 -1749.19781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628300 UPDECI: Nonbond update at step 628320 UPDECI: Nonbond update at step 628340 UPDECI: Nonbond update at step 628360 UPDECI: Nonbond update at step 628380 DYNA> 628400 1256.80000 -3796.31395 2003.74849 -5800.06244 293.67471 DYNA PROP> 21.01411 -3776.02361 2061.11242 20.29035 1105.56038 DYNA INTERN> 632.92827 964.95653 0.00000 394.19828 308.04834 DYNA EXTERN> -1861.00343 -3722.50408 0.00000 -2516.68635 0.00000 DYNA PRESS> 0.00000 -737.04025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 628400 1256.80000 -3796.31395 2003.74849 -5800.06244 293.67471 DYNA PROP> 21.01411 -3772.79716 2061.11242 23.51680 1105.56038 DYNA INTERN> 632.92827 964.95653 0.00000 394.19828 308.04834 DYNA EXTERN> -1861.00343 -3722.50408 0.00000 -2516.68635 0.00000 DYNA PRESS> 0.00000 -737.04025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628400 UPDECI: Nonbond update at step 628420 UPDECI: Nonbond update at step 628440 UPDECI: Nonbond update at step 628460 UPDECI: Nonbond update at step 628480 DYNA> 628500 1257.00000 -3796.92295 2057.16261 -5854.08556 301.50322 DYNA PROP> 21.16599 -3777.12623 2114.97448 19.79672 2017.84969 DYNA INTERN> 659.08888 954.64730 0.00000 384.50384 291.65041 DYNA EXTERN> -1871.43075 -3742.54205 0.00000 -2530.00319 0.00000 DYNA PRESS> 0.00000 -1345.23313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628500 UPDECI: Nonbond update at step 628520 UPDECI: Nonbond update at step 628540 UPDECI: Nonbond update at step 628560 UPDECI: Nonbond update at step 628580 DYNA> 628600 1257.20000 -3796.12355 2037.75577 -5833.87932 298.65890 DYNA PROP> 21.39416 -3777.50078 2096.15318 18.62277 2221.97333 DYNA INTERN> 685.79082 915.61533 0.00000 371.13132 290.83955 DYNA EXTERN> -1836.33713 -3714.27873 0.00000 -2546.64047 0.00000 DYNA PRESS> 0.00000 -1481.31555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 628600 1257.20000 -3796.12355 2037.75577 -5833.87932 298.65890 DYNA PROP> 21.39416 -3776.82330 2096.15318 19.30025 2221.97333 DYNA INTERN> 685.79082 915.61533 0.00000 371.13132 290.83955 DYNA EXTERN> -1836.33713 -3714.27873 0.00000 -2546.64047 0.00000 DYNA PRESS> 0.00000 -1481.31555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628600 UPDECI: Nonbond update at step 628620 UPDECI: Nonbond update at step 628640 UPDECI: Nonbond update at step 628660 UPDECI: Nonbond update at step 628680 DYNA> 628700 1257.40000 -3798.50515 2076.44391 -5874.94906 304.32914 DYNA PROP> 20.84254 -3776.84069 2132.12221 21.66446 1682.55408 DYNA INTERN> 631.87910 943.09016 0.00000 364.95911 287.42604 DYNA EXTERN> -1830.14052 -3727.74816 0.00000 -2544.41479 0.00000 DYNA PRESS> 0.00000 -1121.70272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628700 UPDECI: Nonbond update at step 628720 UPDECI: Nonbond update at step 628740 UPDECI: Nonbond update at step 628760 UPDECI: Nonbond update at step 628780 DYNA> 628800 1257.60000 -3795.21418 2022.94757 -5818.16175 296.48858 DYNA PROP> 21.33835 -3776.96739 2082.03896 18.24680 2850.29819 DYNA INTERN> 694.58050 950.29638 0.00000 373.12229 289.08863 DYNA EXTERN> -1857.91908 -3719.03309 0.00000 -2548.29739 0.00000 DYNA PRESS> 0.00000 -1900.19879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 628800 1257.60000 -3795.21418 2022.94757 -5818.16175 296.48858 DYNA PROP> 21.33835 -3776.98548 2082.03896 18.22870 2850.29819 DYNA INTERN> 694.58050 950.29638 0.00000 373.12229 289.08863 DYNA EXTERN> -1857.91908 -3719.03309 0.00000 -2548.29739 0.00000 DYNA PRESS> 0.00000 -1900.19879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628800 UPDECI: Nonbond update at step 628820 UPDECI: Nonbond update at step 628840 UPDECI: Nonbond update at step 628860 UPDECI: Nonbond update at step 628880 DYNA> 628900 1257.80000 -3796.38967 2009.83951 -5806.22918 294.56742 DYNA PROP> 21.03810 -3776.85192 2067.54674 19.53775 1413.50055 DYNA INTERN> 662.82570 968.99039 0.00000 384.29430 295.94939 DYNA EXTERN> -1848.32801 -3731.88517 0.00000 -2538.07578 0.00000 DYNA PRESS> 0.00000 -942.33370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 628900 UPDECI: Nonbond update at step 628920 UPDECI: Nonbond update at step 628940 UPDECI: Nonbond update at step 628960 UPDECI: Nonbond update at step 628980 DYNA> 629000 1258.00000 -3794.80226 2010.33032 -5805.13258 294.63936 DYNA PROP> 21.21718 -3775.46755 2068.84338 19.33471 3278.14444 DYNA INTERN> 672.22370 952.85613 0.00000 391.93757 284.12484 DYNA EXTERN> -1868.40005 -3709.46036 0.00000 -2528.41441 0.00000 DYNA PRESS> 0.00000 -2185.42963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1258.00000 -3796.31421 2039.50465 -5835.81886 298.91523 AVER PROP> 21.18906 -3776.92765 2097.66327 19.38656 2139.67207 AVER INTERN> 662.19528 949.31443 0.00000 379.36415 299.19651 AVER EXTERN> -1859.23561 -3732.48395 0.00000 -2534.16967 0.00000 AVER PRESS> 0.00000 -1426.44805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1258.00000 1.29863 24.90670 25.39654 3.65039 FLUC PROP> 0.22493 0.77915 24.33061 1.15440 766.61487 FLUC INTERN> 18.08030 22.53166 0.00000 13.92574 11.79368 FLUC EXTERN> 17.98170 22.89357 0.00000 12.11426 0.00000 FLUC PRESS> 0.00000 511.07658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.00011755E-03 1.00011755E-03 E AT STEP 0 : -3777.4282 -3777.4282 CORR. COEFFICIENT : 0.37054477 0.37054477 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 629000 1258.00000 -3794.80226 2010.33032 -5805.13258 294.63936 DYNA PROP> 21.21718 -3773.72222 2068.84338 21.08005 3278.14444 DYNA INTERN> 672.22370 952.85613 0.00000 391.93757 284.12484 DYNA EXTERN> -1868.40005 -3709.46036 0.00000 -2528.41441 0.00000 DYNA PRESS> 0.00000 -2185.42963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629000 UPDECI: Nonbond update at step 629020 UPDECI: Nonbond update at step 629040 UPDECI: Nonbond update at step 629060 UPDECI: Nonbond update at step 629080 DYNA> 629100 1258.20000 -3797.94405 2058.08336 -5856.02741 301.63817 DYNA PROP> 20.76715 -3775.45167 2113.68361 22.49238 2492.57110 DYNA INTERN> 641.57648 932.52301 0.00000 393.15911 291.31540 DYNA EXTERN> -1869.48044 -3715.17819 0.00000 -2529.94278 0.00000 DYNA PRESS> 0.00000 -1661.71406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629100 UPDECI: Nonbond update at step 629120 UPDECI: Nonbond update at step 629140 UPDECI: Nonbond update at step 629160 UPDECI: Nonbond update at step 629180 DYNA> 629200 1258.40000 -3794.95137 2044.97986 -5839.93122 299.71769 DYNA PROP> 21.43480 -3775.69521 2103.97270 19.25616 981.54634 DYNA INTERN> 682.00373 915.11196 0.00000 367.77530 298.62767 DYNA EXTERN> -1862.81714 -3714.58821 0.00000 -2526.04452 0.00000 DYNA PRESS> 0.00000 -654.36423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 629200 1258.40000 -3794.95137 2044.97986 -5839.93122 299.71769 DYNA PROP> 21.43480 -3768.34778 2103.97270 26.60359 981.54634 DYNA INTERN> 682.00373 915.11196 0.00000 367.77530 298.62767 DYNA EXTERN> -1862.81714 -3714.58821 0.00000 -2526.04452 0.00000 DYNA PRESS> 0.00000 -654.36423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629200 UPDECI: Nonbond update at step 629220 UPDECI: Nonbond update at step 629240 UPDECI: Nonbond update at step 629260 UPDECI: Nonbond update at step 629280 DYNA> 629300 1258.60000 -3796.16194 2049.74146 -5845.90340 300.41556 DYNA PROP> 21.01708 -3775.22347 2106.92527 20.93847 1608.60630 DYNA INTERN> 653.27270 938.74391 0.00000 385.77174 304.43953 DYNA EXTERN> -1838.99659 -3764.15186 0.00000 -2524.98283 0.00000 DYNA PRESS> 0.00000 -1072.40420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629300 UPDECI: Nonbond update at step 629320 UPDECI: Nonbond update at step 629340 UPDECI: Nonbond update at step 629360 UPDECI: Nonbond update at step 629380 DYNA> 629400 1258.80000 -3795.29052 2021.66267 -5816.95318 296.30026 DYNA PROP> 21.25379 -3776.22072 2080.56145 19.06980 1228.91497 DYNA INTERN> 655.55573 945.42884 0.00000 378.14328 306.54000 DYNA EXTERN> -1853.98284 -3717.36447 0.00000 -2531.27372 0.00000 DYNA PRESS> 0.00000 -819.27665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 629400 1258.80000 -3795.29052 2021.66267 -5816.95318 296.30026 DYNA PROP> 21.25379 -3781.20694 2080.56145 14.08358 1228.91497 DYNA INTERN> 655.55573 945.42884 0.00000 378.14328 306.54000 DYNA EXTERN> -1853.98284 -3717.36447 0.00000 -2531.27372 0.00000 DYNA PRESS> 0.00000 -819.27665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629400 UPDECI: Nonbond update at step 629420 UPDECI: Nonbond update at step 629440 UPDECI: Nonbond update at step 629460 UPDECI: Nonbond update at step 629480 DYNA> 629500 1259.00000 -3795.46106 2091.60931 -5887.07036 306.55182 DYNA PROP> 21.10974 -3776.39530 2150.56715 19.06576 1339.63124 DYNA INTERN> 638.47429 946.34125 0.00000 364.58833 287.78947 DYNA EXTERN> -1848.60816 -3731.43802 0.00000 -2544.21752 0.00000 DYNA PRESS> 0.00000 -893.08750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629500 UPDECI: Nonbond update at step 629520 UPDECI: Nonbond update at step 629540 UPDECI: Nonbond update at step 629560 UPDECI: Nonbond update at step 629580 DYNA> 629600 1259.20000 -3797.78417 2063.93054 -5861.71471 302.49515 DYNA PROP> 20.96052 -3776.14385 2121.20631 21.64032 2826.86451 DYNA INTERN> 653.02748 928.64134 0.00000 351.09287 296.62327 DYNA EXTERN> -1833.72093 -3713.32029 0.00000 -2544.05845 0.00000 DYNA PRESS> 0.00000 -1884.57634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 629600 1259.20000 -3797.78417 2063.93054 -5861.71471 302.49515 DYNA PROP> 20.96052 -3777.10825 2121.20631 20.67592 2826.86451 DYNA INTERN> 653.02748 928.64134 0.00000 351.09287 296.62327 DYNA EXTERN> -1833.72093 -3713.32029 0.00000 -2544.05845 0.00000 DYNA PRESS> 0.00000 -1884.57634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629600 UPDECI: Nonbond update at step 629620 UPDECI: Nonbond update at step 629640 UPDECI: Nonbond update at step 629660 UPDECI: Nonbond update at step 629680 DYNA> 629700 1259.40000 -3795.57281 2007.31240 -5802.88521 294.19704 DYNA PROP> 21.44596 -3777.01734 2066.72538 18.55547 2643.93787 DYNA INTERN> 675.57378 989.22178 0.00000 380.90493 286.46753 DYNA EXTERN> -1861.07097 -3722.36017 0.00000 -2551.62210 0.00000 DYNA PRESS> 0.00000 -1762.62525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629700 UPDECI: Nonbond update at step 629720 UPDECI: Nonbond update at step 629740 UPDECI: Nonbond update at step 629760 UPDECI: Nonbond update at step 629780 DYNA> 629800 1259.60000 -3795.99580 2023.65072 -5819.64653 296.59163 DYNA PROP> 21.32124 -3776.75292 2082.33973 19.24288 1590.48015 DYNA INTERN> 672.34880 899.06208 0.00000 380.69278 325.88724 DYNA EXTERN> -1833.77814 -3710.98196 0.00000 -2552.87733 0.00000 DYNA PRESS> 0.00000 -1060.32010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 629800 1259.60000 -3795.99580 2023.65072 -5819.64653 296.59163 DYNA PROP> 21.32124 -3770.12679 2082.33973 25.86901 1590.48015 DYNA INTERN> 672.34880 899.06208 0.00000 380.69278 325.88724 DYNA EXTERN> -1833.77814 -3710.98196 0.00000 -2552.87733 0.00000 DYNA PRESS> 0.00000 -1060.32010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629800 UPDECI: Nonbond update at step 629820 UPDECI: Nonbond update at step 629840 UPDECI: Nonbond update at step 629860 UPDECI: Nonbond update at step 629880 DYNA> 629900 1259.80000 -3795.20580 2028.03282 -5823.23863 297.23388 DYNA PROP> 21.26062 -3776.21824 2087.05303 18.98757 3077.96043 DYNA INTERN> 659.46569 948.08752 0.00000 358.35051 329.11501 DYNA EXTERN> -1847.38615 -3716.87638 0.00000 -2553.99485 0.00000 DYNA PRESS> 0.00000 -2051.97362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 629900 UPDECI: Nonbond update at step 629920 UPDECI: Nonbond update at step 629940 UPDECI: Nonbond update at step 629960 UPDECI: Nonbond update at step 629980 DYNA> 630000 1260.00000 -3795.77906 2053.46150 -5849.24057 300.96078 DYNA PROP> 21.08232 -3776.50041 2111.93163 19.27865 1089.54753 DYNA INTERN> 630.13315 969.96659 0.00000 371.36052 284.05655 DYNA EXTERN> -1846.46165 -3707.38579 0.00000 -2550.90993 0.00000 DYNA PRESS> 0.00000 -726.36502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1260.00000 -3795.64585 2034.60725 -5830.25310 298.19745 AVER PROP> 21.20372 -3776.12972 2093.15620 19.51613 2007.51549 AVER INTERN> 664.45297 944.63926 0.00000 374.57594 300.61591 AVER EXTERN> -1853.83135 -3719.80529 0.00000 -2540.90055 0.00000 AVER PRESS> 0.00000 -1338.34366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1260.00000 1.27257 24.41458 25.19197 3.57827 FLUC PROP> 0.24367 0.47426 23.61659 1.28487 774.12133 FLUC INTERN> 19.32926 21.90025 0.00000 12.38068 11.52972 FLUC EXTERN> 20.24825 21.31990 0.00000 11.65712 0.00000 FLUC PRESS> 0.00000 516.08088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.17128093E-03 -1.17128093E-03 E AT STEP 0 : -3775.5435 -3775.5435 CORR. COEFFICIENT : -0.71293716 -0.71293716 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 630000 1260.00000 -3795.77906 2053.46150 -5849.24057 300.96078 DYNA PROP> 21.08232 -3776.30653 2111.93163 19.47253 1089.54753 DYNA INTERN> 630.13315 969.96659 0.00000 371.36052 284.05655 DYNA EXTERN> -1846.46165 -3707.38579 0.00000 -2550.90993 0.00000 DYNA PRESS> 0.00000 -726.36502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630000 UPDECI: Nonbond update at step 630020 UPDECI: Nonbond update at step 630040 UPDECI: Nonbond update at step 630060 UPDECI: Nonbond update at step 630080 DYNA> 630100 1260.20000 -3795.90804 2026.65554 -5822.56359 297.03203 DYNA PROP> 21.12366 -3777.21073 2085.84870 18.69731 2880.85125 DYNA INTERN> 668.65909 964.16091 0.00000 381.71190 283.56007 DYNA EXTERN> -1845.76496 -3727.56415 0.00000 -2547.32646 0.00000 DYNA PRESS> 0.00000 -1920.56750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630100 UPDECI: Nonbond update at step 630120 UPDECI: Nonbond update at step 630140 UPDECI: Nonbond update at step 630160 UPDECI: Nonbond update at step 630180 DYNA> 630200 1260.40000 -3796.43094 2024.67571 -5821.10665 296.74186 DYNA PROP> 21.15067 -3776.89621 2082.29535 19.53472 2284.06316 DYNA INTERN> 678.54441 967.32282 0.00000 355.79664 302.32936 DYNA EXTERN> -1862.86082 -3700.30821 0.00000 -2561.93084 0.00000 DYNA PRESS> 0.00000 -1522.70877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 630200 1260.40000 -3796.43094 2024.67571 -5821.10665 296.74186 DYNA PROP> 21.15067 -3779.86196 2082.29535 16.56898 2284.06316 DYNA INTERN> 678.54441 967.32282 0.00000 355.79664 302.32936 DYNA EXTERN> -1862.86082 -3700.30821 0.00000 -2561.93084 0.00000 DYNA PRESS> 0.00000 -1522.70877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630200 UPDECI: Nonbond update at step 630220 UPDECI: Nonbond update at step 630240 UPDECI: Nonbond update at step 630260 UPDECI: Nonbond update at step 630280 DYNA> 630300 1260.60000 -3795.53625 2015.68595 -5811.22220 295.42429 DYNA PROP> 21.02610 -3776.82465 2074.18495 18.71159 3582.00602 DYNA INTERN> 649.27060 982.61816 0.00000 388.19053 304.34339 DYNA EXTERN> -1857.42319 -3713.74567 0.00000 -2564.47602 0.00000 DYNA PRESS> 0.00000 -2388.00401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630300 UPDECI: Nonbond update at step 630320 UPDECI: Nonbond update at step 630340 UPDECI: Nonbond update at step 630360 UPDECI: Nonbond update at step 630380 DYNA> 630400 1260.80000 -3797.04622 2079.15208 -5876.19830 304.72606 DYNA PROP> 20.73311 -3775.74823 2135.03093 21.29799 1132.38186 DYNA INTERN> 633.51567 943.72019 0.00000 361.05413 300.20645 DYNA EXTERN> -1846.37311 -3715.06888 0.00000 -2553.25274 0.00000 DYNA PRESS> 0.00000 -754.92124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 630400 1260.80000 -3797.04622 2079.15208 -5876.19830 304.72606 DYNA PROP> 20.73311 -3782.38826 2135.03093 14.65796 1132.38186 DYNA INTERN> 633.51567 943.72019 0.00000 361.05413 300.20645 DYNA EXTERN> -1846.37311 -3715.06888 0.00000 -2553.25274 0.00000 DYNA PRESS> 0.00000 -754.92124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630400 UPDECI: Nonbond update at step 630420 UPDECI: Nonbond update at step 630440 UPDECI: Nonbond update at step 630460 UPDECI: Nonbond update at step 630480 DYNA> 630500 1261.00000 -3794.72424 2039.92356 -5834.64780 298.97662 DYNA PROP> 21.12889 -3775.07651 2097.85293 19.64773 2212.99211 DYNA INTERN> 653.86786 946.72104 0.00000 366.83991 303.50970 DYNA EXTERN> -1810.80652 -3764.93182 0.00000 -2529.84796 0.00000 DYNA PRESS> 0.00000 -1475.32807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630500 UPDECI: Nonbond update at step 630520 UPDECI: Nonbond update at step 630540 UPDECI: Nonbond update at step 630560 UPDECI: Nonbond update at step 630580 DYNA> 630600 1261.20000 -3793.05111 1977.52584 -5770.57694 289.83145 DYNA PROP> 21.61923 -3775.45206 2037.52869 17.59905 2605.05581 DYNA INTERN> 683.62757 993.88626 0.00000 379.12784 301.41641 DYNA EXTERN> -1867.31006 -3710.20673 0.00000 -2551.11824 0.00000 DYNA PRESS> 0.00000 -1736.70387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 630600 1261.20000 -3793.05111 1977.52584 -5770.57694 289.83145 DYNA PROP> 21.61923 -3765.32418 2037.52869 27.72693 2605.05581 DYNA INTERN> 683.62757 993.88626 0.00000 379.12784 301.41641 DYNA EXTERN> -1867.31006 -3710.20673 0.00000 -2551.11824 0.00000 DYNA PRESS> 0.00000 -1736.70387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630600 UPDECI: Nonbond update at step 630620 UPDECI: Nonbond update at step 630640 UPDECI: Nonbond update at step 630660 UPDECI: Nonbond update at step 630680 DYNA> 630700 1261.40000 -3794.18824 1994.98617 -5789.17441 292.39048 DYNA PROP> 21.20372 -3775.60144 2053.66406 18.58680 1668.62702 DYNA INTERN> 680.33282 945.34215 0.00000 366.94861 300.51590 DYNA EXTERN> -1832.42275 -3706.22933 0.00000 -2543.66181 0.00000 DYNA PRESS> 0.00000 -1112.41801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630700 UPDECI: Nonbond update at step 630720 UPDECI: Nonbond update at step 630740 UPDECI: Nonbond update at step 630760 UPDECI: Nonbond update at step 630780 DYNA> 630800 1261.60000 -3792.63001 2019.36844 -5811.99845 295.96401 DYNA PROP> 21.54583 -3775.60087 2079.67406 17.02915 1915.74239 DYNA INTERN> 693.03938 943.31231 0.00000 374.90402 310.92698 DYNA EXTERN> -1858.85941 -3742.85610 0.00000 -2532.46564 0.00000 DYNA PRESS> 0.00000 -1277.16160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 630800 1261.60000 -3792.63001 2019.36844 -5811.99845 295.96401 DYNA PROP> 21.54583 -3773.66811 2079.67406 18.96191 1915.74239 DYNA INTERN> 693.03938 943.31231 0.00000 374.90402 310.92698 DYNA EXTERN> -1858.85941 -3742.85610 0.00000 -2532.46564 0.00000 DYNA PRESS> 0.00000 -1277.16160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630800 UPDECI: Nonbond update at step 630820 UPDECI: Nonbond update at step 630840 UPDECI: Nonbond update at step 630860 UPDECI: Nonbond update at step 630880 DYNA> 630900 1261.80000 -3793.73314 2035.26986 -5829.00300 298.29456 DYNA PROP> 21.36332 -3774.22367 2093.81877 19.50947 414.12034 DYNA INTERN> 671.39725 935.05089 0.00000 390.82893 313.22007 DYNA EXTERN> -1898.74665 -3729.88802 0.00000 -2510.86547 0.00000 DYNA PRESS> 0.00000 -276.08023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 630900 UPDECI: Nonbond update at step 630920 UPDECI: Nonbond update at step 630940 UPDECI: Nonbond update at step 630960 UPDECI: Nonbond update at step 630980 DYNA> 631000 1262.00000 -3794.97862 2108.93778 -5903.91640 309.09153 DYNA PROP> 20.94122 -3773.85244 2166.64145 21.12618 2343.71553 DYNA INTERN> 639.70340 947.08546 0.00000 367.02245 297.00968 DYNA EXTERN> -1879.58514 -3769.32873 0.00000 -2505.82352 0.00000 DYNA PRESS> 0.00000 -1562.47702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1262.00000 -3795.15606 2035.86584 -5831.02189 298.38191 AVER PROP> 21.15569 -3775.75857 2094.05829 19.39749 2076.80647 AVER INTERN> 661.00187 949.10554 0.00000 377.09123 304.26097 AVER EXTERN> -1857.36846 -3723.47049 0.00000 -2541.64256 0.00000 AVER PRESS> 0.00000 -1384.53764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1262.00000 1.39306 23.76046 24.35457 3.48240 FLUC PROP> 0.21618 0.94984 23.10033 1.17747 793.74495 FLUC INTERN> 18.48586 21.51544 0.00000 13.67789 11.53989 FLUC EXTERN> 22.10723 20.22875 0.00000 16.86212 0.00000 FLUC PRESS> 0.00000 529.16330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.03814663E-03 3.03814663E-03 E AT STEP 0 : -3777.2792 -3777.2792 CORR. COEFFICIENT : 0.92335044 0.92335044 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 631000 1262.00000 -3794.97862 2108.93778 -5903.91640 309.09153 DYNA PROP> 20.94122 -3775.71667 2166.64145 19.26195 2343.71553 DYNA INTERN> 639.70340 947.08546 0.00000 367.02245 297.00968 DYNA EXTERN> -1879.58514 -3769.32873 0.00000 -2505.82352 0.00000 DYNA PRESS> 0.00000 -1562.47702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631000 UPDECI: Nonbond update at step 631020 UPDECI: Nonbond update at step 631040 UPDECI: Nonbond update at step 631060 UPDECI: Nonbond update at step 631080 DYNA> 631100 1262.20000 -3793.81307 2059.07472 -5852.88778 301.78347 DYNA PROP> 21.33968 -3774.24901 2118.01617 19.56405 1919.03289 DYNA INTERN> 668.53102 934.62279 0.00000 400.47896 284.42231 DYNA EXTERN> -1901.76844 -3710.73293 0.00000 -2528.44150 0.00000 DYNA PRESS> 0.00000 -1279.35526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631100 UPDECI: Nonbond update at step 631120 UPDECI: Nonbond update at step 631140 UPDECI: Nonbond update at step 631160 UPDECI: Nonbond update at step 631180 DYNA> 631200 1262.40000 -3794.64430 2033.97920 -5828.62350 298.10540 DYNA PROP> 21.22746 -3774.54655 2092.46807 20.09775 2191.26192 DYNA INTERN> 661.71783 984.11247 0.00000 372.19191 296.88822 DYNA EXTERN> -1880.67312 -3728.09844 0.00000 -2534.76237 0.00000 DYNA PRESS> 0.00000 -1460.84128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 631200 1262.40000 -3794.64430 2033.97920 -5828.62350 298.10540 DYNA PROP> 21.22746 -3776.63505 2092.46807 18.00925 2191.26192 DYNA INTERN> 661.71783 984.11247 0.00000 372.19191 296.88822 DYNA EXTERN> -1880.67312 -3728.09844 0.00000 -2534.76237 0.00000 DYNA PRESS> 0.00000 -1460.84128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631200 UPDECI: Nonbond update at step 631220 UPDECI: Nonbond update at step 631240 UPDECI: Nonbond update at step 631260 UPDECI: Nonbond update at step 631280 DYNA> 631300 1262.60000 -3793.56289 2040.54373 -5834.10662 299.06752 DYNA PROP> 21.38833 -3775.34522 2100.40400 18.21767 2334.63755 DYNA INTERN> 659.62175 951.72995 0.00000 390.89608 292.00855 DYNA EXTERN> -1858.48471 -3725.71225 0.00000 -2544.16598 0.00000 DYNA PRESS> 0.00000 -1556.42503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631300 UPDECI: Nonbond update at step 631320 UPDECI: Nonbond update at step 631340 UPDECI: Nonbond update at step 631360 UPDECI: Nonbond update at step 631380 DYNA> 631400 1262.80000 -3794.08267 2003.84158 -5797.92424 293.68835 DYNA PROP> 21.61538 -3775.17264 2063.36651 18.91003 2610.26585 DYNA INTERN> 700.67114 925.96182 0.00000 371.60710 305.53786 DYNA EXTERN> -1845.65944 -3695.79957 0.00000 -2560.24314 0.00000 DYNA PRESS> 0.00000 -1740.17723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 631400 1262.80000 -3794.08267 2003.84158 -5797.92424 293.68835 DYNA PROP> 21.61538 -3765.51211 2063.36651 28.57055 2610.26585 DYNA INTERN> 700.67114 925.96182 0.00000 371.60710 305.53786 DYNA EXTERN> -1845.65944 -3695.79957 0.00000 -2560.24314 0.00000 DYNA PRESS> 0.00000 -1740.17723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631400 UPDECI: Nonbond update at step 631420 UPDECI: Nonbond update at step 631440 UPDECI: Nonbond update at step 631460 UPDECI: Nonbond update at step 631480 DYNA> 631500 1263.00000 -3794.27725 2048.00601 -5842.28326 300.16121 DYNA PROP> 21.47333 -3774.77479 2107.11438 19.50246 1345.88148 DYNA INTERN> 669.47630 928.28873 0.00000 367.38464 301.94603 DYNA EXTERN> -1849.11979 -3723.27257 0.00000 -2536.98659 0.00000 DYNA PRESS> 0.00000 -897.25432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631500 UPDECI: Nonbond update at step 631520 UPDECI: Nonbond update at step 631540 UPDECI: Nonbond update at step 631560 UPDECI: Nonbond update at step 631580 DYNA> 631600 1263.20000 -3795.13094 2045.08164 -5840.21258 299.73260 DYNA PROP> 21.23946 -3774.91802 2103.44179 20.21292 2551.13019 DYNA INTERN> 668.28987 949.47894 0.00000 390.94813 311.99777 DYNA EXTERN> -1866.34137 -3757.52128 0.00000 -2537.06463 0.00000 DYNA PRESS> 0.00000 -1700.75346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 631600 1263.20000 -3795.13094 2045.08164 -5840.21258 299.73260 DYNA PROP> 21.23946 -3771.67603 2103.44179 23.45490 2551.13019 DYNA INTERN> 668.28987 949.47894 0.00000 390.94813 311.99777 DYNA EXTERN> -1866.34137 -3757.52128 0.00000 -2537.06463 0.00000 DYNA PRESS> 0.00000 -1700.75346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631600 UPDECI: Nonbond update at step 631620 UPDECI: Nonbond update at step 631640 UPDECI: Nonbond update at step 631660 UPDECI: Nonbond update at step 631680 DYNA> 631700 1263.40000 -3794.17884 2034.82794 -5829.00678 298.22979 DYNA PROP> 21.44140 -3775.19351 2094.02173 18.98533 1963.03311 DYNA INTERN> 671.77796 934.01052 0.00000 411.13474 295.65998 DYNA EXTERN> -1869.32572 -3725.12222 0.00000 -2547.14204 0.00000 DYNA PRESS> 0.00000 -1308.68874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631700 UPDECI: Nonbond update at step 631720 UPDECI: Nonbond update at step 631740 UPDECI: Nonbond update at step 631760 UPDECI: Nonbond update at step 631780 DYNA> 631800 1263.60000 -3794.32132 2039.40499 -5833.72631 298.90062 DYNA PROP> 21.40536 -3774.56283 2098.61503 19.75849 3066.89575 DYNA INTERN> 683.37700 931.42332 0.00000 383.47225 304.29643 DYNA EXTERN> -1883.56242 -3698.78730 0.00000 -2553.94559 0.00000 DYNA PRESS> 0.00000 -2044.59716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 631800 1263.60000 -3794.32132 2039.40499 -5833.72631 298.90062 DYNA PROP> 21.40536 -3773.18663 2098.61503 21.13469 3066.89575 DYNA INTERN> 683.37700 931.42332 0.00000 383.47225 304.29643 DYNA EXTERN> -1883.56242 -3698.78730 0.00000 -2553.94559 0.00000 DYNA PRESS> 0.00000 -2044.59716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631800 UPDECI: Nonbond update at step 631820 UPDECI: Nonbond update at step 631840 UPDECI: Nonbond update at step 631860 UPDECI: Nonbond update at step 631880 DYNA> 631900 1263.80000 -3794.26144 2050.76067 -5845.02211 300.56494 DYNA PROP> 21.60461 -3775.14356 2110.54676 19.11788 1651.57177 DYNA INTERN> 678.52707 931.78577 0.00000 373.75787 298.26260 DYNA EXTERN> -1849.44964 -3734.77129 0.00000 -2543.13450 0.00000 DYNA PRESS> 0.00000 -1101.04784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 631900 UPDECI: Nonbond update at step 631920 UPDECI: Nonbond update at step 631940 UPDECI: Nonbond update at step 631960 UPDECI: Nonbond update at step 631980 DYNA> 632000 1264.00000 -3794.63713 2058.58225 -5853.21938 301.71129 DYNA PROP> 21.37903 -3774.72945 2117.97946 19.90767 1681.16482 DYNA INTERN> 667.24900 919.17679 0.00000 359.46624 311.47875 DYNA EXTERN> -1831.98494 -3744.03783 0.00000 -2534.56739 0.00000 DYNA PRESS> 0.00000 -1120.77655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1264.00000 -3794.37539 2040.38339 -5834.75877 299.04402 AVER PROP> 21.36796 -3774.71714 2099.36327 19.65825 2129.14633 AVER INTERN> 675.17820 939.28443 0.00000 377.53625 302.71490 AVER EXTERN> -1866.19757 -3721.53719 0.00000 -2541.73779 0.00000 AVER PRESS> 0.00000 -1419.43088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1264.00000 1.20656 24.14762 24.83481 3.53914 FLUC PROP> 0.22288 0.43163 23.45972 1.23333 744.93489 FLUC INTERN> 17.69277 20.86841 0.00000 15.49874 10.98286 FLUC EXTERN> 23.09776 15.28276 0.00000 11.30795 0.00000 FLUC PRESS> 0.00000 496.62326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.30815164E-04 -4.30815164E-04 E AT STEP 0 : -3774.5015 -3774.5015 CORR. COEFFICIENT : -0.28812972 -0.28812972 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 632000 1264.00000 -3794.63713 2058.58225 -5853.21938 301.71129 DYNA PROP> 21.37903 -3777.92344 2117.97946 16.71369 1681.16482 DYNA INTERN> 667.24900 919.17679 0.00000 359.46624 311.47875 DYNA EXTERN> -1831.98494 -3744.03783 0.00000 -2534.56739 0.00000 DYNA PRESS> 0.00000 -1120.77655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632000 UPDECI: Nonbond update at step 632020 UPDECI: Nonbond update at step 632040 UPDECI: Nonbond update at step 632060 UPDECI: Nonbond update at step 632080 DYNA> 632100 1264.20000 -3794.09142 2043.08742 -5837.17884 299.44033 DYNA PROP> 21.32864 -3774.95273 2102.91878 19.13869 2517.58325 DYNA INTERN> 657.57601 954.34461 0.00000 374.94525 306.02048 DYNA EXTERN> -1855.24106 -3732.63560 0.00000 -2542.18852 0.00000 DYNA PRESS> 0.00000 -1678.38884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632100 UPDECI: Nonbond update at step 632120 UPDECI: Nonbond update at step 632140 UPDECI: Nonbond update at step 632160 UPDECI: Nonbond update at step 632180 DYNA> 632200 1264.40000 -3794.71043 2036.94149 -5831.65193 298.53956 DYNA PROP> 21.39003 -3774.61637 2096.42072 20.09406 1334.54901 DYNA INTERN> 666.13586 954.87972 0.00000 367.96766 306.19170 DYNA EXTERN> -1880.62485 -3703.30547 0.00000 -2542.89657 0.00000 DYNA PRESS> 0.00000 -889.69934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 632200 1264.40000 -3794.71043 2036.94149 -5831.65193 298.53956 DYNA PROP> 21.39003 -3769.33373 2096.42072 25.37670 1334.54901 DYNA INTERN> 666.13586 954.87972 0.00000 367.96766 306.19170 DYNA EXTERN> -1880.62485 -3703.30547 0.00000 -2542.89657 0.00000 DYNA PRESS> 0.00000 -889.69934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632200 UPDECI: Nonbond update at step 632220 UPDECI: Nonbond update at step 632240 UPDECI: Nonbond update at step 632260 UPDECI: Nonbond update at step 632280 DYNA> 632300 1264.60000 -3793.88677 2067.75211 -5861.63888 303.05525 DYNA PROP> 21.55803 -3774.82655 2127.70536 19.06022 3808.38179 DYNA INTERN> 699.65972 907.40305 0.00000 376.32742 299.96797 DYNA EXTERN> -1843.14246 -3764.37667 0.00000 -2537.47791 0.00000 DYNA PRESS> 0.00000 -2538.92120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632300 UPDECI: Nonbond update at step 632320 UPDECI: Nonbond update at step 632340 UPDECI: Nonbond update at step 632360 UPDECI: Nonbond update at step 632380 DYNA> 632400 1264.80000 -3794.21189 2029.64663 -5823.85852 297.47041 DYNA PROP> 21.48237 -3774.65343 2088.94516 19.55846 3295.76357 DYNA INTERN> 672.80448 937.67737 0.00000 393.40859 316.01667 DYNA EXTERN> -1902.79747 -3697.59766 0.00000 -2543.37051 0.00000 DYNA PRESS> 0.00000 -2197.17571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 632400 1264.80000 -3794.21189 2029.64663 -5823.85852 297.47041 DYNA PROP> 21.48237 -3773.66445 2088.94516 20.54743 3295.76357 DYNA INTERN> 672.80448 937.67737 0.00000 393.40859 316.01667 DYNA EXTERN> -1902.79747 -3697.59766 0.00000 -2543.37051 0.00000 DYNA PRESS> 0.00000 -2197.17571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632400 UPDECI: Nonbond update at step 632420 UPDECI: Nonbond update at step 632440 UPDECI: Nonbond update at step 632460 UPDECI: Nonbond update at step 632480 DYNA> 632500 1265.00000 -3793.38105 2049.40902 -5842.79007 300.36684 DYNA PROP> 21.61783 -3774.20647 2108.86458 19.17458 818.61407 DYNA INTERN> 676.77559 938.06302 0.00000 384.80132 298.49412 DYNA EXTERN> -1874.35026 -3737.40057 0.00000 -2529.17329 0.00000 DYNA PRESS> 0.00000 -545.74271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632500 UPDECI: Nonbond update at step 632520 UPDECI: Nonbond update at step 632540 UPDECI: Nonbond update at step 632560 UPDECI: Nonbond update at step 632580 DYNA> 632600 1265.20000 -3795.81628 2069.30827 -5865.12454 303.28332 DYNA PROP> 21.00820 -3773.49204 2125.91469 22.32423 1700.86300 DYNA INTERN> 640.33434 921.57258 0.00000 400.34755 309.45656 DYNA EXTERN> -1825.24413 -3780.87576 0.00000 -2530.71567 0.00000 DYNA PRESS> 0.00000 -1133.90867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 632600 1265.20000 -3795.81628 2069.30827 -5865.12454 303.28332 DYNA PROP> 21.00820 -3783.20228 2125.91469 12.61400 1700.86300 DYNA INTERN> 640.33434 921.57258 0.00000 400.34755 309.45656 DYNA EXTERN> -1825.24413 -3780.87576 0.00000 -2530.71567 0.00000 DYNA PRESS> 0.00000 -1133.90867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632600 UPDECI: Nonbond update at step 632620 UPDECI: Nonbond update at step 632640 UPDECI: Nonbond update at step 632660 UPDECI: Nonbond update at step 632680 DYNA> 632700 1265.40000 -3791.18682 2008.05166 -5799.23847 294.30539 DYNA PROP> 21.77290 -3773.10536 2069.18929 18.08145 1999.72838 DYNA INTERN> 685.69561 957.29773 0.00000 373.04824 303.83418 DYNA EXTERN> -1832.02911 -3761.44501 0.00000 -2525.64011 0.00000 DYNA PRESS> 0.00000 -1333.15225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632700 UPDECI: Nonbond update at step 632720 UPDECI: Nonbond update at step 632740 UPDECI: Nonbond update at step 632760 UPDECI: Nonbond update at step 632780 DYNA> 632800 1265.60000 -3791.34670 2021.00920 -5812.35590 296.20448 DYNA PROP> 21.53636 -3772.91323 2080.98929 18.43347 1827.73943 DYNA INTERN> 676.37399 949.90241 0.00000 376.04704 311.64209 DYNA EXTERN> -1846.14774 -3757.66023 0.00000 -2522.51346 0.00000 DYNA PRESS> 0.00000 -1218.49295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 632800 1265.60000 -3791.34670 2021.00920 -5812.35590 296.20448 DYNA PROP> 21.53636 -3773.84429 2080.98929 17.50240 1827.73943 DYNA INTERN> 676.37399 949.90241 0.00000 376.04704 311.64209 DYNA EXTERN> -1846.14774 -3757.66023 0.00000 -2522.51346 0.00000 DYNA PRESS> 0.00000 -1218.49295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632800 UPDECI: Nonbond update at step 632820 UPDECI: Nonbond update at step 632840 UPDECI: Nonbond update at step 632860 UPDECI: Nonbond update at step 632880 DYNA> 632900 1265.80000 -3791.07718 1980.43897 -5771.51614 290.25840 DYNA PROP> 21.67676 -3773.90980 2041.26021 17.16738 2520.82422 DYNA INTERN> 706.17513 962.81072 0.00000 372.45596 310.04110 DYNA EXTERN> -1828.32817 -3756.47612 0.00000 -2538.19476 0.00000 DYNA PRESS> 0.00000 -1680.54948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 632900 UPDECI: Nonbond update at step 632920 UPDECI: Nonbond update at step 632940 UPDECI: Nonbond update at step 632960 UPDECI: Nonbond update at step 632980 DYNA> 633000 1266.00000 -3794.28956 2100.19904 -5894.48860 307.81076 DYNA PROP> 21.25098 -3774.35985 2158.48530 19.92972 1858.59134 DYNA INTERN> 686.70255 897.40631 0.00000 364.09227 292.77352 DYNA EXTERN> -1856.79525 -3744.88690 0.00000 -2533.78110 0.00000 DYNA PRESS> 0.00000 -1239.06089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1266.00000 -3793.77850 2046.54346 -5840.32197 299.94685 AVER PROP> 21.41026 -3774.05493 2105.71072 19.72357 2143.30540 AVER INTERN> 679.94635 937.73731 0.00000 372.26984 302.48079 AVER EXTERN> -1854.66470 -3742.41606 0.00000 -2535.67550 0.00000 AVER PRESS> 0.00000 -1428.87027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1266.00000 1.32405 24.00008 24.89258 3.51751 FLUC PROP> 0.23356 0.68318 23.30597 1.22521 805.20585 FLUC INTERN> 18.17393 18.83442 0.00000 10.81179 11.40742 FLUC EXTERN> 20.94166 22.43164 0.00000 7.42528 0.00000 FLUC PRESS> 0.00000 536.80390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.55843261E-03 1.55843261E-03 E AT STEP 0 : -3774.8349 -3774.8349 CORR. COEFFICIENT : 0.65851197 0.65851197 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 633000 1266.00000 -3794.28956 2100.19904 -5894.48860 307.81076 DYNA PROP> 21.25098 -3775.26044 2158.48530 19.02912 1858.59134 DYNA INTERN> 686.70255 897.40631 0.00000 364.09227 292.77352 DYNA EXTERN> -1856.79525 -3744.88690 0.00000 -2533.78110 0.00000 DYNA PRESS> 0.00000 -1239.06089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633000 UPDECI: Nonbond update at step 633020 UPDECI: Nonbond update at step 633040 UPDECI: Nonbond update at step 633060 UPDECI: Nonbond update at step 633080 DYNA> 633100 1266.20000 -3798.32688 2092.81034 -5891.13722 306.72785 DYNA PROP> 20.50042 -3774.44362 2147.52300 23.88326 1073.42314 DYNA INTERN> 633.98118 931.63911 0.00000 389.17640 292.17356 DYNA EXTERN> -1879.27747 -3713.10157 0.00000 -2545.72843 0.00000 DYNA PRESS> 0.00000 -715.61542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633100 UPDECI: Nonbond update at step 633120 UPDECI: Nonbond update at step 633140 UPDECI: Nonbond update at step 633160 UPDECI: Nonbond update at step 633180 DYNA> 633200 1266.40000 -3794.69039 2041.99801 -5836.68840 299.28066 DYNA PROP> 21.27966 -3775.71875 2100.88863 18.97164 1458.09935 DYNA INTERN> 665.04633 924.36482 0.00000 370.61037 294.93319 DYNA EXTERN> -1833.20141 -3698.58375 0.00000 -2559.85794 0.00000 DYNA PRESS> 0.00000 -972.06623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 633200 1266.40000 -3794.69039 2041.99801 -5836.68840 299.28066 DYNA PROP> 21.27966 -3779.46006 2100.88863 15.23033 1458.09935 DYNA INTERN> 665.04633 924.36482 0.00000 370.61037 294.93319 DYNA EXTERN> -1833.20141 -3698.58375 0.00000 -2559.85794 0.00000 DYNA PRESS> 0.00000 -972.06623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633200 UPDECI: Nonbond update at step 633220 UPDECI: Nonbond update at step 633240 UPDECI: Nonbond update at step 633260 UPDECI: Nonbond update at step 633280 DYNA> 633300 1266.60000 -3795.56705 2072.92098 -5868.48803 303.81281 DYNA PROP> 20.92848 -3775.21942 2130.95322 20.34763 2273.10305 DYNA INTERN> 652.98099 957.47851 0.00000 360.99537 293.36060 DYNA EXTERN> -1850.81650 -3713.86254 0.00000 -2568.62446 0.00000 DYNA PRESS> 0.00000 -1515.40203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633300 UPDECI: Nonbond update at step 633320 UPDECI: Nonbond update at step 633340 UPDECI: Nonbond update at step 633360 UPDECI: Nonbond update at step 633380 DYNA> 633400 1266.80000 -3793.41500 2002.71454 -5796.12954 293.52317 DYNA PROP> 21.53570 -3775.26811 2062.58312 18.14689 1777.70521 DYNA INTERN> 694.40037 942.04532 0.00000 381.49224 309.92184 DYNA EXTERN> -1829.00968 -3722.74531 0.00000 -2572.23432 0.00000 DYNA PRESS> 0.00000 -1185.13681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 633400 1266.80000 -3793.41500 2002.71454 -5796.12954 293.52317 DYNA PROP> 21.53570 -3770.87999 2062.58312 22.53501 1777.70521 DYNA INTERN> 694.40037 942.04532 0.00000 381.49224 309.92184 DYNA EXTERN> -1829.00968 -3722.74531 0.00000 -2572.23432 0.00000 DYNA PRESS> 0.00000 -1185.13681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633400 UPDECI: Nonbond update at step 633420 UPDECI: Nonbond update at step 633440 UPDECI: Nonbond update at step 633460 UPDECI: Nonbond update at step 633480 DYNA> 633500 1267.00000 -3792.61738 2028.40101 -5821.01839 297.28785 DYNA PROP> 21.28853 -3774.37768 2087.95423 18.23970 1587.12750 DYNA INTERN> 671.72719 943.08852 0.00000 373.73231 307.43165 DYNA EXTERN> -1843.49924 -3701.76163 0.00000 -2571.73718 0.00000 DYNA PRESS> 0.00000 -1058.08500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633500 UPDECI: Nonbond update at step 633520 UPDECI: Nonbond update at step 633540 UPDECI: Nonbond update at step 633560 UPDECI: Nonbond update at step 633580 DYNA> 633600 1267.20000 -3793.31325 2050.99321 -5844.30646 300.59902 DYNA PROP> 21.15252 -3774.12731 2109.46120 19.18595 4137.64021 DYNA INTERN> 681.39539 922.56073 0.00000 377.93194 304.49583 DYNA EXTERN> -1870.76389 -3689.89465 0.00000 -2570.03182 0.00000 DYNA PRESS> 0.00000 -2758.42680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 633600 1267.20000 -3793.31325 2050.99321 -5844.30646 300.59902 DYNA PROP> 21.15252 -3776.24654 2109.46120 17.06671 4137.64021 DYNA INTERN> 681.39539 922.56073 0.00000 377.93194 304.49583 DYNA EXTERN> -1870.76389 -3689.89465 0.00000 -2570.03182 0.00000 DYNA PRESS> 0.00000 -2758.42680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633600 UPDECI: Nonbond update at step 633620 UPDECI: Nonbond update at step 633640 UPDECI: Nonbond update at step 633660 UPDECI: Nonbond update at step 633680 DYNA> 633700 1267.40000 -3793.56207 2057.32153 -5850.88360 301.52651 DYNA PROP> 20.95191 -3773.14195 2114.40302 20.42012 2032.88434 DYNA INTERN> 649.89893 992.50956 0.00000 363.13121 291.18636 DYNA EXTERN> -1847.94962 -3757.09964 0.00000 -2542.56041 0.00000 DYNA PRESS> 0.00000 -1355.25623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633700 UPDECI: Nonbond update at step 633720 UPDECI: Nonbond update at step 633740 UPDECI: Nonbond update at step 633760 UPDECI: Nonbond update at step 633780 DYNA> 633800 1267.60000 -3792.09853 2054.96723 -5847.06576 301.18146 DYNA PROP> 20.99162 -3772.78727 2113.44152 19.31125 1763.30435 DYNA INTERN> 655.18264 920.17867 0.00000 370.15553 312.68088 DYNA EXTERN> -1831.99231 -3734.92580 0.00000 -2538.34538 0.00000 DYNA PRESS> 0.00000 -1175.53623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 633800 1267.60000 -3792.09853 2054.96723 -5847.06576 301.18146 DYNA PROP> 20.99162 -3777.26081 2113.44152 14.83772 1763.30435 DYNA INTERN> 655.18264 920.17867 0.00000 370.15553 312.68088 DYNA EXTERN> -1831.99231 -3734.92580 0.00000 -2538.34538 0.00000 DYNA PRESS> 0.00000 -1175.53623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633800 UPDECI: Nonbond update at step 633820 UPDECI: Nonbond update at step 633840 UPDECI: Nonbond update at step 633860 UPDECI: Nonbond update at step 633880 DYNA> 633900 1267.80000 -3792.24964 2045.83173 -5838.08137 299.84254 DYNA PROP> 21.28540 -3772.75841 2104.78151 19.49123 2801.86893 DYNA INTERN> 682.51888 939.92559 0.00000 389.57176 318.47040 DYNA EXTERN> -1875.09410 -3752.80715 0.00000 -2540.66675 0.00000 DYNA PRESS> 0.00000 -1867.91262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 633900 UPDECI: Nonbond update at step 633920 UPDECI: Nonbond update at step 633940 UPDECI: Nonbond update at step 633960 UPDECI: Nonbond update at step 633980 DYNA> 634000 1268.00000 -3792.60150 2033.83199 -5826.43349 298.08383 DYNA PROP> 21.40028 -3773.44799 2093.43196 19.15351 2873.79850 DYNA INTERN> 675.13680 952.38417 0.00000 372.50978 304.33387 DYNA EXTERN> -1853.27104 -3730.50295 0.00000 -2547.02414 0.00000 DYNA PRESS> 0.00000 -1915.86567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1268.00000 -3793.69766 2046.90601 -5840.60367 299.99999 AVER PROP> 21.25672 -3774.17802 2105.47314 19.51964 2110.61587 AVER INTERN> 667.90989 948.91550 0.00000 373.55891 304.18408 AVER EXTERN> -1851.85545 -3728.59723 0.00000 -2554.71938 0.00000 AVER PRESS> 0.00000 -1407.07725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1268.00000 1.47659 23.12333 23.72429 3.38902 FLUC PROP> 0.20039 1.08564 22.52516 1.07543 725.36524 FLUC INTERN> 16.87649 22.61415 0.00000 10.92648 11.81384 FLUC EXTERN> 18.52134 21.05700 0.00000 15.54212 0.00000 FLUC PRESS> 0.00000 483.57683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.24952452E-03 3.24952452E-03 E AT STEP 0 : -3775.8044 -3775.8044 CORR. COEFFICIENT : 0.86405792 0.86405792 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 634000 1268.00000 -3792.60150 2033.83199 -5826.43349 298.08383 DYNA PROP> 21.40028 -3778.34998 2093.43196 14.25152 2873.79850 DYNA INTERN> 675.13680 952.38417 0.00000 372.50978 304.33387 DYNA EXTERN> -1853.27104 -3730.50295 0.00000 -2547.02414 0.00000 DYNA PRESS> 0.00000 -1915.86567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634000 UPDECI: Nonbond update at step 634020 UPDECI: Nonbond update at step 634040 UPDECI: Nonbond update at step 634060 UPDECI: Nonbond update at step 634080 DYNA> 634100 1268.20000 -3792.95676 2047.17819 -5840.13495 300.03988 DYNA PROP> 21.21602 -3772.38758 2105.89634 20.56918 986.15232 DYNA INTERN> 657.68566 949.53114 0.00000 370.08911 291.28905 DYNA EXTERN> -1820.21363 -3756.97986 0.00000 -2531.53641 0.00000 DYNA PRESS> 0.00000 -657.43488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634100 UPDECI: Nonbond update at step 634120 UPDECI: Nonbond update at step 634140 UPDECI: Nonbond update at step 634160 UPDECI: Nonbond update at step 634180 DYNA> 634200 1268.40000 -3793.30518 2034.24028 -5827.54546 298.14367 DYNA PROP> 21.08998 -3772.51309 2092.44157 20.79209 2582.28186 DYNA INTERN> 678.24518 933.63516 0.00000 382.82654 319.51077 DYNA EXTERN> -1850.90045 -3741.51396 0.00000 -2549.34871 0.00000 DYNA PRESS> 0.00000 -1721.52124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 634200 1268.40000 -3793.30518 2034.24028 -5827.54546 298.14367 DYNA PROP> 21.08998 -3766.00976 2092.44157 27.29542 2582.28186 DYNA INTERN> 678.24518 933.63516 0.00000 382.82654 319.51077 DYNA EXTERN> -1850.90045 -3741.51396 0.00000 -2549.34871 0.00000 DYNA PRESS> 0.00000 -1721.52124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634200 UPDECI: Nonbond update at step 634220 UPDECI: Nonbond update at step 634240 UPDECI: Nonbond update at step 634260 UPDECI: Nonbond update at step 634280 DYNA> 634300 1268.60000 -3792.08484 2059.61061 -5851.69545 301.86201 DYNA PROP> 21.17559 -3772.45420 2118.11086 19.63064 2388.95242 DYNA INTERN> 657.51007 932.97359 0.00000 372.05072 335.24129 DYNA EXTERN> -1894.46675 -3719.21480 0.00000 -2535.78959 0.00000 DYNA PRESS> 0.00000 -1592.63495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634300 UPDECI: Nonbond update at step 634320 UPDECI: Nonbond update at step 634340 UPDECI: Nonbond update at step 634360 UPDECI: Nonbond update at step 634380 DYNA> 634400 1268.80000 -3791.01195 2002.81975 -5793.83170 293.53859 DYNA PROP> 21.37479 -3772.12342 2062.58606 18.88853 2800.25492 DYNA INTERN> 688.91717 980.24020 0.00000 370.76050 297.23758 DYNA EXTERN> -1895.46206 -3693.63004 0.00000 -2541.89505 0.00000 DYNA PRESS> 0.00000 -1866.83661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 634400 1268.80000 -3791.01195 2002.81975 -5793.83170 293.53859 DYNA PROP> 21.37479 -3768.10870 2062.58606 22.90325 2800.25492 DYNA INTERN> 688.91717 980.24020 0.00000 370.76050 297.23758 DYNA EXTERN> -1895.46206 -3693.63004 0.00000 -2541.89505 0.00000 DYNA PRESS> 0.00000 -1866.83661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634400 UPDECI: Nonbond update at step 634420 UPDECI: Nonbond update at step 634440 UPDECI: Nonbond update at step 634460 UPDECI: Nonbond update at step 634480 DYNA> 634500 1269.00000 -3791.40254 2045.88547 -5837.28800 299.85041 DYNA PROP> 21.59953 -3772.61048 2106.30307 18.79206 1503.95367 DYNA INTERN> 638.59205 955.95156 0.00000 361.99464 307.66684 DYNA EXTERN> -1847.53909 -3718.50066 0.00000 -2535.45333 0.00000 DYNA PRESS> 0.00000 -1002.63578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634500 UPDECI: Nonbond update at step 634520 UPDECI: Nonbond update at step 634540 UPDECI: Nonbond update at step 634560 UPDECI: Nonbond update at step 634580 DYNA> 634600 1269.20000 -3792.47348 2032.53151 -5825.00499 297.89322 DYNA PROP> 21.34749 -3772.52528 2092.05589 19.94820 2807.20541 DYNA INTERN> 673.51308 952.46594 0.00000 371.36485 309.36159 DYNA EXTERN> -1861.96691 -3718.99206 0.00000 -2550.75149 0.00000 DYNA PRESS> 0.00000 -1871.47027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 634600 1269.20000 -3792.47348 2032.53151 -5825.00499 297.89322 DYNA PROP> 21.34749 -3764.67760 2092.05589 27.79588 2807.20541 DYNA INTERN> 673.51308 952.46594 0.00000 371.36485 309.36159 DYNA EXTERN> -1861.96691 -3718.99206 0.00000 -2550.75149 0.00000 DYNA PRESS> 0.00000 -1871.47027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634600 UPDECI: Nonbond update at step 634620 UPDECI: Nonbond update at step 634640 UPDECI: Nonbond update at step 634660 UPDECI: Nonbond update at step 634680 DYNA> 634700 1269.40000 -3792.50539 2009.15131 -5801.65670 294.46656 DYNA PROP> 21.25323 -3772.80867 2068.73168 19.69672 2785.43923 DYNA INTERN> 676.57503 950.16886 0.00000 411.73143 294.49687 DYNA EXTERN> -1859.16548 -3719.37180 0.00000 -2556.09161 0.00000 DYNA PRESS> 0.00000 -1856.95949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634700 UPDECI: Nonbond update at step 634720 UPDECI: Nonbond update at step 634740 UPDECI: Nonbond update at step 634760 UPDECI: Nonbond update at step 634780 DYNA> 634800 1269.60000 -3793.08284 2061.70701 -5854.78985 302.16926 DYNA PROP> 21.52581 -3772.94838 2120.90087 20.13446 2332.19100 DYNA INTERN> 666.06347 904.28364 0.00000 382.64298 296.10881 DYNA EXTERN> -1841.12373 -3703.03620 0.00000 -2559.72881 0.00000 DYNA PRESS> 0.00000 -1554.79400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 634800 1269.60000 -3793.08284 2061.70701 -5854.78985 302.16926 DYNA PROP> 21.52581 -3770.98680 2120.90087 22.09604 2332.19100 DYNA INTERN> 666.06347 904.28364 0.00000 382.64298 296.10881 DYNA EXTERN> -1841.12373 -3703.03620 0.00000 -2559.72881 0.00000 DYNA PRESS> 0.00000 -1554.79400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634800 UPDECI: Nonbond update at step 634820 UPDECI: Nonbond update at step 634840 UPDECI: Nonbond update at step 634860 UPDECI: Nonbond update at step 634880 DYNA> 634900 1269.80000 -3793.15871 2026.99078 -5820.14949 297.08116 DYNA PROP> 21.49908 -3773.99347 2086.23732 19.16524 2538.20844 DYNA INTERN> 683.31245 933.71373 0.00000 363.44232 313.12748 DYNA EXTERN> -1839.42919 -3716.10352 0.00000 -2558.21277 0.00000 DYNA PRESS> 0.00000 -1692.13896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 634900 UPDECI: Nonbond update at step 634920 UPDECI: Nonbond update at step 634940 UPDECI: Nonbond update at step 634960 UPDECI: Nonbond update at step 634980 DYNA> 635000 1270.00000 -3792.39927 2028.48796 -5820.88723 297.30059 DYNA PROP> 21.51751 -3774.35641 2088.73394 18.04286 3282.67179 DYNA INTERN> 690.44777 947.35445 0.00000 383.65697 293.48036 DYNA EXTERN> -1864.95711 -3713.00483 0.00000 -2557.86484 0.00000 DYNA PRESS> 0.00000 -2188.44786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1270.00000 -3792.53627 2040.56099 -5833.09727 299.07005 AVER PROP> 21.34692 -3772.80168 2099.75519 19.73459 2071.80986 AVER INTERN> 668.80247 941.56205 0.00000 373.27051 305.00380 AVER EXTERN> -1855.80087 -3719.38905 0.00000 -2546.54617 0.00000 AVER PRESS> 0.00000 -1381.20657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1270.00000 1.14070 22.73695 23.31329 3.33239 FLUC PROP> 0.19623 0.62546 22.16175 1.04000 726.53377 FLUC INTERN> 17.24646 20.01404 0.00000 12.48989 11.61831 FLUC EXTERN> 17.74630 15.45180 0.00000 9.88887 0.00000 FLUC PRESS> 0.00000 484.35584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.22920559E-03 -1.22920559E-03 E AT STEP 0 : -3772.1865 -3772.1865 CORR. COEFFICIENT : -0.56732861 -0.56732861 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 635000 1270.00000 -3792.39927 2028.48796 -5820.88723 297.30059 DYNA PROP> 21.51751 -3767.49366 2088.73394 24.90562 3282.67179 DYNA INTERN> 690.44777 947.35445 0.00000 383.65697 293.48036 DYNA EXTERN> -1864.95711 -3713.00483 0.00000 -2557.86484 0.00000 DYNA PRESS> 0.00000 -2188.44786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635000 UPDECI: Nonbond update at step 635020 UPDECI: Nonbond update at step 635040 UPDECI: Nonbond update at step 635060 UPDECI: Nonbond update at step 635080 DYNA> 635100 1270.20000 -3793.39407 2026.97560 -5820.36967 297.07893 DYNA PROP> 21.38255 -3773.14936 2085.37431 20.24471 1910.32324 DYNA INTERN> 667.50234 952.75002 0.00000 376.44321 283.60241 DYNA EXTERN> -1832.11364 -3705.02415 0.00000 -2563.52986 0.00000 DYNA PRESS> 0.00000 -1273.54882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635100 UPDECI: Nonbond update at step 635120 UPDECI: Nonbond update at step 635140 UPDECI: Nonbond update at step 635160 UPDECI: Nonbond update at step 635180 DYNA> 635200 1270.40000 -3791.96181 2003.23875 -5795.20056 293.60000 DYNA PROP> 21.50155 -3773.21024 2063.46979 18.75157 2727.06699 DYNA INTERN> 646.23822 954.07963 0.00000 385.36620 322.90590 DYNA EXTERN> -1865.71681 -3663.87869 0.00000 -2574.19501 0.00000 DYNA PRESS> 0.00000 -1818.04466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 635200 1270.40000 -3791.96181 2003.23875 -5795.20056 293.60000 DYNA PROP> 21.50155 -3772.17918 2063.46979 19.78262 2727.06699 DYNA INTERN> 646.23822 954.07963 0.00000 385.36620 322.90590 DYNA EXTERN> -1865.71681 -3663.87869 0.00000 -2574.19501 0.00000 DYNA PRESS> 0.00000 -1818.04466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635200 UPDECI: Nonbond update at step 635220 UPDECI: Nonbond update at step 635240 UPDECI: Nonbond update at step 635260 UPDECI: Nonbond update at step 635280 DYNA> 635300 1270.60000 -3794.24388 2060.64959 -5854.89347 302.01428 DYNA PROP> 21.09075 -3772.84793 2117.93781 21.39595 1957.47109 DYNA INTERN> 651.43473 942.32611 0.00000 374.49186 294.77753 DYNA EXTERN> -1829.59294 -3722.19526 0.00000 -2566.13550 0.00000 DYNA PRESS> 0.00000 -1304.98073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635300 UPDECI: Nonbond update at step 635320 UPDECI: Nonbond update at step 635340 UPDECI: Nonbond update at step 635360 UPDECI: Nonbond update at step 635380 DYNA> 635400 1270.80000 -3792.28301 2053.24576 -5845.52876 300.92916 DYNA PROP> 21.61810 -3773.12618 2113.62384 19.15683 1967.62938 DYNA INTERN> 662.59287 922.93425 0.00000 374.58012 321.06018 DYNA EXTERN> -1837.12498 -3733.00509 0.00000 -2556.56611 0.00000 DYNA PRESS> 0.00000 -1311.75292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 635400 1270.80000 -3792.28301 2053.24576 -5845.52876 300.92916 DYNA PROP> 21.61810 -3772.14731 2113.62384 20.13569 1967.62938 DYNA INTERN> 662.59287 922.93425 0.00000 374.58012 321.06018 DYNA EXTERN> -1837.12498 -3733.00509 0.00000 -2556.56611 0.00000 DYNA PRESS> 0.00000 -1311.75292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635400 UPDECI: Nonbond update at step 635420 UPDECI: Nonbond update at step 635440 UPDECI: Nonbond update at step 635460 UPDECI: Nonbond update at step 635480 DYNA> 635500 1271.00000 -3792.82720 2045.28484 -5838.11204 299.76239 DYNA PROP> 21.57593 -3772.88141 2104.82797 19.94579 3288.36488 DYNA INTERN> 666.44776 935.65962 0.00000 375.60325 293.55358 DYNA EXTERN> -1846.56327 -3706.64366 0.00000 -2556.16931 0.00000 DYNA PRESS> 0.00000 -2192.24325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635500 UPDECI: Nonbond update at step 635520 UPDECI: Nonbond update at step 635540 UPDECI: Nonbond update at step 635560 UPDECI: Nonbond update at step 635580 DYNA> 635600 1271.20000 -3792.23720 2011.43348 -5803.67069 294.80104 DYNA PROP> 21.40871 -3772.59788 2071.17345 19.63932 655.56195 DYNA INTERN> 653.19611 956.79361 0.00000 410.13371 318.29150 DYNA EXTERN> -1855.53111 -3728.45060 0.00000 -2558.10390 0.00000 DYNA PRESS> 0.00000 -437.04130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 635600 1271.20000 -3792.23720 2011.43348 -5803.67069 294.80104 DYNA PROP> 21.40871 -3775.05208 2071.17345 17.18512 655.56195 DYNA INTERN> 653.19611 956.79361 0.00000 410.13371 318.29150 DYNA EXTERN> -1855.53111 -3728.45060 0.00000 -2558.10390 0.00000 DYNA PRESS> 0.00000 -437.04130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635600 UPDECI: Nonbond update at step 635620 UPDECI: Nonbond update at step 635640 UPDECI: Nonbond update at step 635660 UPDECI: Nonbond update at step 635680 DYNA> 635700 1271.40000 -3791.97275 1996.68218 -5788.65493 292.63905 DYNA PROP> 21.64341 -3772.02800 2056.38270 19.94476 1701.31679 DYNA INTERN> 676.21819 930.69154 0.00000 411.08616 306.06920 DYNA EXTERN> -1855.33679 -3697.57137 0.00000 -2559.81185 0.00000 DYNA PRESS> 0.00000 -1134.21119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635700 UPDECI: Nonbond update at step 635720 UPDECI: Nonbond update at step 635740 UPDECI: Nonbond update at step 635760 UPDECI: Nonbond update at step 635780 DYNA> 635800 1271.60000 -3789.88767 2046.62897 -5836.51664 299.95938 DYNA PROP> 21.84871 -3771.82409 2108.23107 18.06358 4058.96525 DYNA INTERN> 715.46236 917.13032 0.00000 364.68022 306.57072 DYNA EXTERN> -1853.46497 -3724.81047 0.00000 -2562.08481 0.00000 DYNA PRESS> 0.00000 -2705.97683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 635800 1271.60000 -3789.88767 2046.62897 -5836.51664 299.95938 DYNA PROP> 21.84871 -3766.29159 2108.23107 23.59608 4058.96525 DYNA INTERN> 715.46236 917.13032 0.00000 364.68022 306.57072 DYNA EXTERN> -1853.46497 -3724.81047 0.00000 -2562.08481 0.00000 DYNA PRESS> 0.00000 -2705.97683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635800 UPDECI: Nonbond update at step 635820 UPDECI: Nonbond update at step 635840 UPDECI: Nonbond update at step 635860 UPDECI: Nonbond update at step 635880 DYNA> 635900 1271.80000 -3790.45602 2043.80271 -5834.25874 299.54516 DYNA PROP> 21.56922 -3771.53283 2104.08142 18.92319 1450.01914 DYNA INTERN> 692.45649 917.14123 0.00000 377.75858 292.49816 DYNA EXTERN> -1838.47460 -3725.77003 0.00000 -2549.86856 0.00000 DYNA PRESS> 0.00000 -966.67942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 635900 UPDECI: Nonbond update at step 635920 UPDECI: Nonbond update at step 635940 UPDECI: Nonbond update at step 635960 UPDECI: Nonbond update at step 635980 DYNA> 636000 1272.00000 -3791.37126 2056.90069 -5848.27195 301.46484 DYNA PROP> 21.23554 -3771.05070 2115.61768 20.32056 1474.58791 DYNA INTERN> 661.26352 919.21780 0.00000 377.47737 297.44593 DYNA EXTERN> -1817.59406 -3747.67943 0.00000 -2538.40309 0.00000 DYNA PRESS> 0.00000 -983.05860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1272.00000 -3792.28595 2035.81601 -5828.10196 298.37461 AVER PROP> 21.45410 -3772.47486 2095.24877 19.81109 2127.55902 AVER INTERN> 673.87997 933.92002 0.00000 381.27207 303.09223 AVER EXTERN> -1840.45591 -3720.65691 0.00000 -2559.15343 0.00000 AVER PRESS> 0.00000 -1418.37268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1272.00000 1.34659 25.27760 26.00241 3.70475 FLUC PROP> 0.23944 0.79314 24.53090 1.25375 837.48794 FLUC INTERN> 18.75733 19.08334 0.00000 12.10293 13.36998 FLUC EXTERN> 19.28131 20.82825 0.00000 7.48916 0.00000 FLUC PRESS> 0.00000 558.32529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.51137804E-03 2.51137804E-03 E AT STEP 0 : -3773.7318 -3773.7318 CORR. COEFFICIENT : 0.91405687 0.91405687 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 636000 1272.00000 -3791.37126 2056.90069 -5848.27195 301.46484 DYNA PROP> 21.23554 -3766.95762 2115.61768 24.41365 1474.58791 DYNA INTERN> 661.26352 919.21780 0.00000 377.47737 297.44593 DYNA EXTERN> -1817.59406 -3747.67943 0.00000 -2538.40309 0.00000 DYNA PRESS> 0.00000 -983.05860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636000 UPDECI: Nonbond update at step 636020 UPDECI: Nonbond update at step 636040 UPDECI: Nonbond update at step 636060 UPDECI: Nonbond update at step 636080 DYNA> 636100 1272.20000 -3790.50073 2028.37497 -5818.87570 297.28403 DYNA PROP> 21.49193 -3770.93194 2087.72115 19.56880 2967.85672 DYNA INTERN> 701.99362 939.46055 0.00000 387.44519 290.54136 DYNA EXTERN> -1857.92374 -3737.67498 0.00000 -2542.71771 0.00000 DYNA PRESS> 0.00000 -1978.57115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636100 UPDECI: Nonbond update at step 636120 UPDECI: Nonbond update at step 636140 UPDECI: Nonbond update at step 636160 UPDECI: Nonbond update at step 636180 DYNA> 636200 1272.40000 -3790.23602 2052.20001 -5842.43603 300.77589 DYNA PROP> 21.39295 -3771.19942 2111.97945 19.03660 1833.49217 DYNA INTERN> 682.93261 903.45643 0.00000 386.45430 302.40218 DYNA EXTERN> -1846.25925 -3720.52770 0.00000 -2550.89460 0.00000 DYNA PRESS> 0.00000 -1222.32812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 636200 1272.40000 -3790.23602 2052.20001 -5842.43603 300.77589 DYNA PROP> 21.39295 -3774.61784 2111.97945 15.61818 1833.49217 DYNA INTERN> 682.93261 903.45643 0.00000 386.45430 302.40218 DYNA EXTERN> -1846.25925 -3720.52770 0.00000 -2550.89460 0.00000 DYNA PRESS> 0.00000 -1222.32812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636200 UPDECI: Nonbond update at step 636220 UPDECI: Nonbond update at step 636240 UPDECI: Nonbond update at step 636260 UPDECI: Nonbond update at step 636280 DYNA> 636300 1272.60000 -3787.49745 1996.44557 -5783.94303 292.60437 DYNA PROP> 21.79333 -3771.16360 2058.56759 16.33385 3214.98473 DYNA INTERN> 714.41546 961.60301 0.00000 360.66686 293.29904 DYNA EXTERN> -1870.13948 -3700.43394 0.00000 -2543.35398 0.00000 DYNA PRESS> 0.00000 -2143.32315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636300 UPDECI: Nonbond update at step 636320 UPDECI: Nonbond update at step 636340 UPDECI: Nonbond update at step 636360 UPDECI: Nonbond update at step 636380 DYNA> 636400 1272.80000 -3791.62295 2063.21182 -5854.83477 302.38981 DYNA PROP> 21.13520 -3770.88089 2120.88101 20.74205 1823.70309 DYNA INTERN> 651.88933 917.38425 0.00000 385.89812 324.55572 DYNA EXTERN> -1854.35563 -3740.93538 0.00000 -2539.27118 0.00000 DYNA PRESS> 0.00000 -1215.80206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 636400 1272.80000 -3791.62295 2063.21182 -5854.83477 302.38981 DYNA PROP> 21.13520 -3776.30828 2120.88101 15.31467 1823.70309 DYNA INTERN> 651.88933 917.38425 0.00000 385.89812 324.55572 DYNA EXTERN> -1854.35563 -3740.93538 0.00000 -2539.27118 0.00000 DYNA PRESS> 0.00000 -1215.80206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636400 UPDECI: Nonbond update at step 636420 UPDECI: Nonbond update at step 636440 UPDECI: Nonbond update at step 636460 UPDECI: Nonbond update at step 636480 DYNA> 636500 1273.00000 -3789.70115 2069.59312 -5859.29427 303.32507 DYNA PROP> 21.21878 -3770.23018 2127.77834 19.47096 1520.91023 DYNA INTERN> 666.60023 932.32307 0.00000 394.55553 289.56851 DYNA EXTERN> -1850.46367 -3764.56495 0.00000 -2527.31300 0.00000 DYNA PRESS> 0.00000 -1013.94015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636500 UPDECI: Nonbond update at step 636520 UPDECI: Nonbond update at step 636540 UPDECI: Nonbond update at step 636560 UPDECI: Nonbond update at step 636580 DYNA> 636600 1273.20000 -3789.48087 2048.48607 -5837.96695 300.23157 DYNA PROP> 21.25397 -3769.89610 2106.49076 19.58477 2504.71676 DYNA INTERN> 692.88406 937.46608 0.00000 385.54415 307.97494 DYNA EXTERN> -1879.38148 -3757.48496 0.00000 -2524.96974 0.00000 DYNA PRESS> 0.00000 -1669.81117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 636600 1273.20000 -3789.48087 2048.48607 -5837.96695 300.23157 DYNA PROP> 21.25397 -3768.51714 2106.49076 20.96373 2504.71676 DYNA INTERN> 692.88406 937.46608 0.00000 385.54415 307.97494 DYNA EXTERN> -1879.38148 -3757.48496 0.00000 -2524.96974 0.00000 DYNA PRESS> 0.00000 -1669.81117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636600 UPDECI: Nonbond update at step 636620 UPDECI: Nonbond update at step 636640 UPDECI: Nonbond update at step 636660 UPDECI: Nonbond update at step 636680 DYNA> 636700 1273.40000 -3788.14974 2044.57606 -5832.72580 299.65850 DYNA PROP> 21.37659 -3769.88514 2103.70608 18.26461 1891.70894 DYNA INTERN> 684.88669 962.95736 0.00000 366.74080 288.40674 DYNA EXTERN> -1855.23416 -3750.29865 0.00000 -2530.18459 0.00000 DYNA PRESS> 0.00000 -1261.13929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636700 UPDECI: Nonbond update at step 636720 UPDECI: Nonbond update at step 636740 UPDECI: Nonbond update at step 636760 UPDECI: Nonbond update at step 636780 DYNA> 636800 1273.60000 -3791.74557 2077.73932 -5869.48489 304.51900 DYNA PROP> 20.64247 -3770.02496 2133.22258 21.72061 1135.19369 DYNA INTERN> 634.08184 935.00775 0.00000 362.48531 306.92632 DYNA EXTERN> -1833.17616 -3735.33755 0.00000 -2539.47240 0.00000 DYNA PRESS> 0.00000 -756.79580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 636800 1273.60000 -3791.74557 2077.73932 -5869.48489 304.51900 DYNA PROP> 20.64247 -3772.40988 2133.22258 19.33569 1135.19369 DYNA INTERN> 634.08184 935.00775 0.00000 362.48531 306.92632 DYNA EXTERN> -1833.17616 -3735.33755 0.00000 -2539.47240 0.00000 DYNA PRESS> 0.00000 -756.79580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636800 UPDECI: Nonbond update at step 636820 UPDECI: Nonbond update at step 636840 UPDECI: Nonbond update at step 636860 UPDECI: Nonbond update at step 636880 DYNA> 636900 1273.80000 -3790.81442 2062.92322 -5853.73764 302.34751 DYNA PROP> 21.10229 -3770.79675 2120.09269 20.01767 2463.21842 DYNA INTERN> 650.90885 955.17470 0.00000 355.75968 308.53660 DYNA EXTERN> -1846.88381 -3722.47074 0.00000 -2554.76292 0.00000 DYNA PRESS> 0.00000 -1642.14561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 636900 UPDECI: Nonbond update at step 636920 UPDECI: Nonbond update at step 636940 UPDECI: Nonbond update at step 636960 UPDECI: Nonbond update at step 636980 DYNA> 637000 1274.00000 -3790.71008 2047.27470 -5837.98478 300.05402 DYNA PROP> 20.89848 -3770.00879 2103.92894 20.70129 2753.94701 DYNA INTERN> 652.28118 916.08569 0.00000 378.16857 315.65073 DYNA EXTERN> -1849.56623 -3715.67970 0.00000 -2534.92500 0.00000 DYNA PRESS> 0.00000 -1835.96467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1274.00000 -3790.09047 2045.69377 -5835.78424 299.82232 AVER PROP> 21.23814 -3770.60937 2104.14049 19.48110 2079.68720 AVER INTERN> 666.76955 948.86030 0.00000 379.11022 301.05156 AVER EXTERN> -1857.02909 -3734.57116 0.00000 -2539.97562 0.00000 AVER PRESS> 0.00000 -1386.45813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1274.00000 1.24628 23.82133 24.48055 3.49132 FLUC PROP> 0.21959 0.56405 23.16932 1.13391 853.28650 FLUC INTERN> 18.61932 21.24242 0.00000 12.36589 11.54946 FLUC EXTERN> 17.53696 17.68658 0.00000 8.87267 0.00000 FLUC PRESS> 0.00000 568.85767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31450582E-03 1.31450582E-03 E AT STEP 0 : -3771.2673 -3771.2673 CORR. COEFFICIENT : 0.67275603 0.67275603 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 637000 1274.00000 -3790.71008 2047.27470 -5837.98478 300.05402 DYNA PROP> 20.89848 -3771.79551 2103.92894 18.91457 2753.94701 DYNA INTERN> 652.28118 916.08569 0.00000 378.16857 315.65073 DYNA EXTERN> -1849.56623 -3715.67970 0.00000 -2534.92500 0.00000 DYNA PRESS> 0.00000 -1835.96467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637000 UPDECI: Nonbond update at step 637020 UPDECI: Nonbond update at step 637040 UPDECI: Nonbond update at step 637060 UPDECI: Nonbond update at step 637080 DYNA> 637100 1274.20000 -3791.06422 2026.94803 -5818.01225 297.07489 DYNA PROP> 20.93426 -3770.94490 2083.92861 20.11932 1690.99177 DYNA INTERN> 656.07251 926.74253 0.00000 408.16146 313.15316 DYNA EXTERN> -1882.01294 -3701.61423 0.00000 -2538.51475 0.00000 DYNA PRESS> 0.00000 -1127.32785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637100 UPDECI: Nonbond update at step 637120 UPDECI: Nonbond update at step 637140 UPDECI: Nonbond update at step 637160 UPDECI: Nonbond update at step 637180 DYNA> 637200 1274.40000 -3791.96173 2003.56105 -5795.52278 293.64724 DYNA PROP> 20.90697 -3770.62183 2059.47748 21.33991 2363.38882 DYNA INTERN> 649.33464 951.91177 0.00000 394.20150 314.79762 DYNA EXTERN> -1841.31028 -3713.40044 0.00000 -2551.05759 0.00000 DYNA PRESS> 0.00000 -1575.59255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 637200 1274.40000 -3791.96173 2003.56105 -5795.52278 293.64724 DYNA PROP> 20.90697 -3777.64810 2059.47748 14.31363 2363.38882 DYNA INTERN> 649.33464 951.91177 0.00000 394.20150 314.79762 DYNA EXTERN> -1841.31028 -3713.40044 0.00000 -2551.05759 0.00000 DYNA PRESS> 0.00000 -1575.59255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637200 UPDECI: Nonbond update at step 637220 UPDECI: Nonbond update at step 637240 UPDECI: Nonbond update at step 637260 UPDECI: Nonbond update at step 637280 DYNA> 637300 1274.60000 -3789.92218 2015.47216 -5805.39435 295.39296 DYNA PROP> 21.29397 -3770.88069 2073.45341 19.04150 50.15871 DYNA INTERN> 650.57095 940.19316 0.00000 388.76129 300.72720 DYNA EXTERN> -1819.65557 -3717.34053 0.00000 -2548.65085 0.00000 DYNA PRESS> 0.00000 -33.43914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637300 UPDECI: Nonbond update at step 637320 UPDECI: Nonbond update at step 637340 UPDECI: Nonbond update at step 637360 UPDECI: Nonbond update at step 637380 DYNA> 637400 1274.80000 -3788.00738 1992.26269 -5780.27007 291.99132 DYNA PROP> 21.05220 -3769.40937 2050.16968 18.59801 2849.75032 DYNA INTERN> 658.22318 949.52248 0.00000 389.29886 328.17009 DYNA EXTERN> -1855.25783 -3703.21992 0.00000 -2547.00692 0.00000 DYNA PRESS> 0.00000 -1899.83355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 637400 1274.80000 -3788.00738 1992.26269 -5780.27007 291.99132 DYNA PROP> 21.05220 -3772.52116 2050.16968 15.48622 2849.75032 DYNA INTERN> 658.22318 949.52248 0.00000 389.29886 328.17009 DYNA EXTERN> -1855.25783 -3703.21992 0.00000 -2547.00692 0.00000 DYNA PRESS> 0.00000 -1899.83355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637400 UPDECI: Nonbond update at step 637420 UPDECI: Nonbond update at step 637440 UPDECI: Nonbond update at step 637460 UPDECI: Nonbond update at step 637480 DYNA> 637500 1275.00000 -3785.83372 2042.81916 -5828.65288 299.40101 DYNA PROP> 21.29833 -3768.28040 2101.45033 17.55332 2628.24750 DYNA INTERN> 659.39024 969.22456 0.00000 372.82753 306.99824 DYNA EXTERN> -1883.47216 -3708.02832 0.00000 -2545.59298 0.00000 DYNA PRESS> 0.00000 -1752.16500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637500 UPDECI: Nonbond update at step 637520 UPDECI: Nonbond update at step 637540 UPDECI: Nonbond update at step 637560 UPDECI: Nonbond update at step 637580 DYNA> 637600 1275.20000 -3786.00257 2015.57080 -5801.57337 295.40742 DYNA PROP> 21.25925 -3767.92708 2074.28636 18.07548 1533.55421 DYNA INTERN> 648.12904 970.12666 0.00000 372.43532 322.51171 DYNA EXTERN> -1876.00622 -3709.23200 0.00000 -2529.53788 0.00000 DYNA PRESS> 0.00000 -1022.36948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 637600 1275.20000 -3786.00257 2015.57080 -5801.57337 295.40742 DYNA PROP> 21.25925 -3761.24437 2074.28636 24.75820 1533.55421 DYNA INTERN> 648.12904 970.12666 0.00000 372.43532 322.51171 DYNA EXTERN> -1876.00622 -3709.23200 0.00000 -2529.53788 0.00000 DYNA PRESS> 0.00000 -1022.36948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637600 UPDECI: Nonbond update at step 637620 UPDECI: Nonbond update at step 637640 UPDECI: Nonbond update at step 637660 UPDECI: Nonbond update at step 637680 DYNA> 637700 1275.40000 -3786.74812 2035.23027 -5821.97839 298.28876 DYNA PROP> 21.16115 -3767.88869 2093.63150 18.85942 3446.00505 DYNA INTERN> 672.03443 950.65259 0.00000 357.27907 319.64664 DYNA EXTERN> -1872.52767 -3710.42931 0.00000 -2538.63413 0.00000 DYNA PRESS> 0.00000 -2297.33670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637700 UPDECI: Nonbond update at step 637720 UPDECI: Nonbond update at step 637740 UPDECI: Nonbond update at step 637760 UPDECI: Nonbond update at step 637780 DYNA> 637800 1275.60000 -3787.33755 2048.64599 -5835.98354 300.25500 DYNA PROP> 21.29868 -3768.95821 2107.31953 18.37934 3667.78754 DYNA INTERN> 665.14123 942.82542 0.00000 407.02719 298.28467 DYNA EXTERN> -1886.69200 -3721.74385 0.00000 -2540.82621 0.00000 DYNA PRESS> 0.00000 -2445.19169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 637800 1275.60000 -3787.33755 2048.64599 -5835.98354 300.25500 DYNA PROP> 21.29868 -3770.45035 2107.31953 16.88720 3667.78754 DYNA INTERN> 665.14123 942.82542 0.00000 407.02719 298.28467 DYNA EXTERN> -1886.69200 -3721.74385 0.00000 -2540.82621 0.00000 DYNA PRESS> 0.00000 -2445.19169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637800 UPDECI: Nonbond update at step 637820 UPDECI: Nonbond update at step 637840 UPDECI: Nonbond update at step 637860 UPDECI: Nonbond update at step 637880 DYNA> 637900 1275.80000 -3786.33106 2041.27650 -5827.60756 299.17491 DYNA PROP> 21.20720 -3768.07677 2099.93710 18.25430 1693.29872 DYNA INTERN> 675.47052 931.20314 0.00000 394.42221 322.92871 DYNA EXTERN> -1876.74124 -3741.29215 0.00000 -2533.59874 0.00000 DYNA PRESS> 0.00000 -1128.86581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 637900 UPDECI: Nonbond update at step 637920 UPDECI: Nonbond update at step 637940 UPDECI: Nonbond update at step 637960 UPDECI: Nonbond update at step 637980 DYNA> 638000 1276.00000 -3786.75308 2004.17944 -5790.93252 293.73787 DYNA PROP> 21.09855 -3767.95312 2061.84845 18.79996 1281.62199 DYNA INTERN> 637.45153 989.68296 0.00000 408.52677 309.05379 DYNA EXTERN> -1868.35020 -3731.00855 0.00000 -2536.28882 0.00000 DYNA PRESS> 0.00000 -854.41466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1276.00000 -3788.29341 2042.52452 -5830.81793 299.35783 AVER PROP> 21.14158 -3769.04328 2100.28675 19.25013 2108.73195 AVER INTERN> 662.81645 940.80872 0.00000 383.88924 306.27956 AVER EXTERN> -1866.24339 -3716.78561 0.00000 -2541.58289 0.00000 AVER PRESS> 0.00000 -1405.82130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1276.00000 1.69898 26.32484 26.69781 3.85824 FLUC PROP> 0.23655 1.28435 25.67043 1.22133 819.23114 FLUC INTERN> 17.97016 21.10542 0.00000 14.68932 11.81940 FLUC EXTERN> 18.80823 14.79867 0.00000 8.15587 0.00000 FLUC PRESS> 0.00000 546.15409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.84046297E-03 3.84046297E-03 E AT STEP 0 : -3770.9654 -3770.9654 CORR. COEFFICIENT : 0.86319430 0.86319430 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 638000 1276.00000 -3786.75308 2004.17944 -5790.93252 293.73787 DYNA PROP> 21.09855 -3774.36628 2061.84845 12.38680 1281.62199 DYNA INTERN> 637.45153 989.68296 0.00000 408.52677 309.05379 DYNA EXTERN> -1868.35020 -3731.00855 0.00000 -2536.28882 0.00000 DYNA PRESS> 0.00000 -854.41466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638000 UPDECI: Nonbond update at step 638020 UPDECI: Nonbond update at step 638040 UPDECI: Nonbond update at step 638060 UPDECI: Nonbond update at step 638080 DYNA> 638100 1276.20000 -3786.08424 2036.43888 -5822.52312 298.46590 DYNA PROP> 21.58158 -3768.66599 2095.82956 17.41824 2201.66241 DYNA INTERN> 700.26842 930.98376 0.00000 395.92993 318.59574 DYNA EXTERN> -1868.78146 -3761.71281 0.00000 -2537.80669 0.00000 DYNA PRESS> 0.00000 -1467.77494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638100 UPDECI: Nonbond update at step 638120 UPDECI: Nonbond update at step 638140 UPDECI: Nonbond update at step 638160 UPDECI: Nonbond update at step 638180 DYNA> 638200 1276.40000 -3788.49637 2038.29340 -5826.78977 298.73770 DYNA PROP> 21.16262 -3768.34444 2095.87391 20.15194 1391.93020 DYNA INTERN> 645.63649 954.40339 0.00000 388.27145 308.77521 DYNA EXTERN> -1857.06430 -3718.00983 0.00000 -2548.80217 0.00000 DYNA PRESS> 0.00000 -927.95347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 638200 1276.40000 -3788.49637 2038.29340 -5826.78977 298.73770 DYNA PROP> 21.16262 -3772.31126 2095.87391 16.18512 1391.93020 DYNA INTERN> 645.63649 954.40339 0.00000 388.27145 308.77521 DYNA EXTERN> -1857.06430 -3718.00983 0.00000 -2548.80217 0.00000 DYNA PRESS> 0.00000 -927.95347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638200 UPDECI: Nonbond update at step 638220 UPDECI: Nonbond update at step 638240 UPDECI: Nonbond update at step 638260 UPDECI: Nonbond update at step 638280 DYNA> 638300 1276.60000 -3786.68026 2030.38223 -5817.06249 297.57822 DYNA PROP> 21.28885 -3768.17613 2089.25512 18.50413 1855.06943 DYNA INTERN> 648.27389 966.34518 0.00000 357.87315 307.74241 DYNA EXTERN> -1824.75909 -3734.91617 0.00000 -2537.62185 0.00000 DYNA PRESS> 0.00000 -1236.71295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638300 UPDECI: Nonbond update at step 638320 UPDECI: Nonbond update at step 638340 UPDECI: Nonbond update at step 638360 UPDECI: Nonbond update at step 638380 DYNA> 638400 1276.80000 -3786.13239 2056.93671 -5843.06910 301.47011 DYNA PROP> 21.69052 -3768.19632 2116.92346 17.93607 3148.05832 DYNA INTERN> 687.63692 941.14691 0.00000 387.15839 293.28738 DYNA EXTERN> -1874.33417 -3729.12227 0.00000 -2548.84226 0.00000 DYNA PRESS> 0.00000 -2098.70555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 638400 1276.80000 -3786.13239 2056.93671 -5843.06910 301.47011 DYNA PROP> 21.69052 -3761.40170 2116.92346 24.73070 3148.05832 DYNA INTERN> 687.63692 941.14691 0.00000 387.15839 293.28738 DYNA EXTERN> -1874.33417 -3729.12227 0.00000 -2548.84226 0.00000 DYNA PRESS> 0.00000 -2098.70555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638400 UPDECI: Nonbond update at step 638420 UPDECI: Nonbond update at step 638440 UPDECI: Nonbond update at step 638460 UPDECI: Nonbond update at step 638480 DYNA> 638500 1277.00000 -3788.24305 2038.62910 -5826.87216 298.78690 DYNA PROP> 21.18478 -3767.94790 2096.78765 20.29515 672.14562 DYNA INTERN> 645.69875 957.01296 0.00000 346.43432 327.50333 DYNA EXTERN> -1822.67678 -3739.13740 0.00000 -2541.70734 0.00000 DYNA PRESS> 0.00000 -448.09708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638500 UPDECI: Nonbond update at step 638520 UPDECI: Nonbond update at step 638540 UPDECI: Nonbond update at step 638560 UPDECI: Nonbond update at step 638580 DYNA> 638600 1277.20000 -3788.11494 2087.74968 -5875.86462 305.98614 DYNA PROP> 21.08258 -3768.26267 2146.15571 19.85227 3324.71773 DYNA INTERN> 666.61132 907.17928 0.00000 334.25872 299.23197 DYNA EXTERN> -1846.29026 -3691.44557 0.00000 -2545.41008 0.00000 DYNA PRESS> 0.00000 -2216.47849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 638600 1277.20000 -3788.11494 2087.74968 -5875.86462 305.98614 DYNA PROP> 21.08258 -3767.68964 2146.15571 20.42530 3324.71773 DYNA INTERN> 666.61132 907.17928 0.00000 334.25872 299.23197 DYNA EXTERN> -1846.29026 -3691.44557 0.00000 -2545.41008 0.00000 DYNA PRESS> 0.00000 -2216.47849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638600 UPDECI: Nonbond update at step 638620 UPDECI: Nonbond update at step 638640 UPDECI: Nonbond update at step 638660 UPDECI: Nonbond update at step 638680 DYNA> 638700 1277.40000 -3787.84862 2024.26362 -5812.11224 296.68146 DYNA PROP> 21.56844 -3769.49768 2084.01251 18.35094 705.13765 DYNA INTERN> 670.57055 937.60212 0.00000 367.86032 318.89312 DYNA EXTERN> -1844.14494 -3716.33899 0.00000 -2546.55441 0.00000 DYNA PRESS> 0.00000 -470.09177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638700 UPDECI: Nonbond update at step 638720 UPDECI: Nonbond update at step 638740 UPDECI: Nonbond update at step 638760 UPDECI: Nonbond update at step 638780 DYNA> 638800 1277.60000 -3789.59598 2077.03113 -5866.62711 304.41521 DYNA PROP> 21.10377 -3768.85704 2134.64137 20.73895 1844.11154 DYNA INTERN> 670.02831 923.39437 0.00000 393.51177 290.26113 DYNA EXTERN> -1895.91753 -3695.76407 0.00000 -2552.14109 0.00000 DYNA PRESS> 0.00000 -1229.40769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 638800 1277.60000 -3789.59598 2077.03113 -5866.62711 304.41521 DYNA PROP> 21.10377 -3770.44691 2134.64137 19.14907 1844.11154 DYNA INTERN> 670.02831 923.39437 0.00000 393.51177 290.26113 DYNA EXTERN> -1895.91753 -3695.76407 0.00000 -2552.14109 0.00000 DYNA PRESS> 0.00000 -1229.40769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638800 UPDECI: Nonbond update at step 638820 UPDECI: Nonbond update at step 638840 UPDECI: Nonbond update at step 638860 UPDECI: Nonbond update at step 638880 DYNA> 638900 1277.80000 -3788.89479 2021.26885 -5810.16363 296.24254 DYNA PROP> 21.52737 -3770.21942 2080.71645 18.67536 2786.81831 DYNA INTERN> 690.81223 921.43230 0.00000 376.03532 316.16937 DYNA EXTERN> -1832.37546 -3709.97288 0.00000 -2572.26451 0.00000 DYNA PRESS> 0.00000 -1857.87887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 638900 UPDECI: Nonbond update at step 638920 UPDECI: Nonbond update at step 638940 UPDECI: Nonbond update at step 638960 UPDECI: Nonbond update at step 638980 DYNA> 639000 1278.00000 -3789.80370 2025.57952 -5815.38322 296.87432 DYNA PROP> 21.35850 -3769.42768 2083.32248 20.37602 2796.07888 DYNA INTERN> 695.77779 943.95638 0.00000 380.31043 277.74105 DYNA EXTERN> -1844.14106 -3697.14710 0.00000 -2571.88070 0.00000 DYNA PRESS> 0.00000 -1864.05258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1278.00000 -3788.21173 2043.86922 -5832.08094 299.55491 AVER PROP> 21.31648 -3768.72950 2102.30172 19.48222 2104.44913 AVER INTERN> 672.10834 937.12438 0.00000 374.32330 305.11220 AVER EXTERN> -1852.11059 -3719.97578 0.00000 -2548.66280 0.00000 AVER PRESS> 0.00000 -1402.96609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1278.00000 1.21563 24.22156 24.77211 3.54998 FLUC PROP> 0.20595 0.71105 23.66555 1.05245 889.76561 FLUC INTERN> 17.32099 18.62614 0.00000 15.24659 12.24155 FLUC EXTERN> 19.01935 18.80055 0.00000 11.61019 0.00000 FLUC PRESS> 0.00000 593.17708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.80849913E-03 -1.80849913E-03 E AT STEP 0 : -3767.8243 -3767.8243 CORR. COEFFICIENT : -0.73421849 -0.73421849 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 639000 1278.00000 -3789.80370 2025.57952 -5815.38322 296.87432 DYNA PROP> 21.35850 -3766.19591 2083.32248 23.60779 2796.07888 DYNA INTERN> 695.77779 943.95638 0.00000 380.31043 277.74105 DYNA EXTERN> -1844.14106 -3697.14710 0.00000 -2571.88070 0.00000 DYNA PRESS> 0.00000 -1864.05258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639000 UPDECI: Nonbond update at step 639020 UPDECI: Nonbond update at step 639040 UPDECI: Nonbond update at step 639060 UPDECI: Nonbond update at step 639080 DYNA> 639100 1278.20000 -3787.94376 2026.30807 -5814.25183 296.98110 DYNA PROP> 21.62549 -3768.90040 2085.69061 19.04336 1320.48757 DYNA INTERN> 677.29262 957.64221 0.00000 374.53830 274.97971 DYNA EXTERN> -1831.55956 -3716.36212 0.00000 -2550.78299 0.00000 DYNA PRESS> 0.00000 -880.32505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639100 UPDECI: Nonbond update at step 639120 UPDECI: Nonbond update at step 639140 UPDECI: Nonbond update at step 639160 UPDECI: Nonbond update at step 639180 DYNA> 639200 1278.40000 -3786.64376 2013.82090 -5800.46465 295.15095 DYNA PROP> 21.40135 -3767.96161 2072.30713 18.68215 1572.87807 DYNA INTERN> 659.89908 915.14991 0.00000 383.67860 308.60331 DYNA EXTERN> -1828.61553 -3695.80252 0.00000 -2543.37750 0.00000 DYNA PRESS> 0.00000 -1048.58538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 639200 1278.40000 -3786.64376 2013.82090 -5800.46465 295.15095 DYNA PROP> 21.40135 -3766.38253 2072.30713 20.26123 1572.87807 DYNA INTERN> 659.89908 915.14991 0.00000 383.67860 308.60331 DYNA EXTERN> -1828.61553 -3695.80252 0.00000 -2543.37750 0.00000 DYNA PRESS> 0.00000 -1048.58538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639200 UPDECI: Nonbond update at step 639220 UPDECI: Nonbond update at step 639240 UPDECI: Nonbond update at step 639260 UPDECI: Nonbond update at step 639280 DYNA> 639300 1278.60000 -3787.08714 2032.13774 -5819.22488 297.83551 DYNA PROP> 21.25235 -3767.86167 2089.85302 19.22546 1940.05125 DYNA INTERN> 672.18646 945.08316 0.00000 369.32177 305.51203 DYNA EXTERN> -1891.25926 -3675.22048 0.00000 -2544.84858 0.00000 DYNA PRESS> 0.00000 -1293.36750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639300 UPDECI: Nonbond update at step 639320 UPDECI: Nonbond update at step 639340 UPDECI: Nonbond update at step 639360 UPDECI: Nonbond update at step 639380 DYNA> 639400 1278.80000 -3787.14048 2035.53283 -5822.67331 298.33311 DYNA PROP> 21.29314 -3768.08875 2093.69980 19.05173 730.48587 DYNA INTERN> 678.68653 924.09703 0.00000 387.22307 293.00451 DYNA EXTERN> -1846.81350 -3716.76294 0.00000 -2542.10802 0.00000 DYNA PRESS> 0.00000 -486.99058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 639400 1278.80000 -3787.14048 2035.53283 -5822.67331 298.33311 DYNA PROP> 21.29314 -3768.92278 2093.69980 18.21770 730.48587 DYNA INTERN> 678.68653 924.09703 0.00000 387.22307 293.00451 DYNA EXTERN> -1846.81350 -3716.76294 0.00000 -2542.10802 0.00000 DYNA PRESS> 0.00000 -486.99058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639400 UPDECI: Nonbond update at step 639420 UPDECI: Nonbond update at step 639440 UPDECI: Nonbond update at step 639460 UPDECI: Nonbond update at step 639480 DYNA> 639500 1279.00000 -3788.66265 2046.43260 -5835.09525 299.93060 DYNA PROP> 20.98885 -3768.08164 2102.73126 20.58101 2864.37291 DYNA INTERN> 659.27907 929.05858 0.00000 386.95082 299.97647 DYNA EXTERN> -1874.22891 -3691.00434 0.00000 -2545.12694 0.00000 DYNA PRESS> 0.00000 -1909.58194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639500 UPDECI: Nonbond update at step 639520 UPDECI: Nonbond update at step 639540 UPDECI: Nonbond update at step 639560 UPDECI: Nonbond update at step 639580 DYNA> 639600 1279.20000 -3788.04986 2092.30487 -5880.35473 306.65377 DYNA PROP> 21.17915 -3767.79844 2149.96718 20.25142 2010.69877 DYNA INTERN> 663.59737 922.11103 0.00000 373.19439 293.58348 DYNA EXTERN> -1840.95046 -3761.55500 0.00000 -2530.33554 0.00000 DYNA PRESS> 0.00000 -1340.46585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 639600 1279.20000 -3788.04986 2092.30487 -5880.35473 306.65377 DYNA PROP> 21.17915 -3766.27552 2149.96718 21.77434 2010.69877 DYNA INTERN> 663.59737 922.11103 0.00000 373.19439 293.58348 DYNA EXTERN> -1840.95046 -3761.55500 0.00000 -2530.33554 0.00000 DYNA PRESS> 0.00000 -1340.46585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639600 UPDECI: Nonbond update at step 639620 UPDECI: Nonbond update at step 639640 UPDECI: Nonbond update at step 639660 UPDECI: Nonbond update at step 639680 DYNA> 639700 1279.40000 -3787.38038 2076.77256 -5864.15294 304.37731 DYNA PROP> 21.17127 -3766.82279 2135.06298 20.55759 2331.67684 DYNA INTERN> 662.71581 934.65219 0.00000 394.42137 305.51698 DYNA EXTERN> -1880.59863 -3752.06922 0.00000 -2528.79144 0.00000 DYNA PRESS> 0.00000 -1554.45123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639700 UPDECI: Nonbond update at step 639720 UPDECI: Nonbond update at step 639740 UPDECI: Nonbond update at step 639760 UPDECI: Nonbond update at step 639780 DYNA> 639800 1279.60000 -3787.12667 2043.92430 -5831.05097 299.56298 DYNA PROP> 21.39217 -3767.18061 2102.82434 19.94606 1000.51573 DYNA INTERN> 679.24357 911.28061 0.00000 381.41623 296.66322 DYNA EXTERN> -1862.28075 -3705.66007 0.00000 -2531.71379 0.00000 DYNA PRESS> 0.00000 -667.01049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 639800 1279.60000 -3787.12667 2043.92430 -5831.05097 299.56298 DYNA PROP> 21.39217 -3766.53038 2102.82434 20.59629 1000.51573 DYNA INTERN> 679.24357 911.28061 0.00000 381.41623 296.66322 DYNA EXTERN> -1862.28075 -3705.66007 0.00000 -2531.71379 0.00000 DYNA PRESS> 0.00000 -667.01049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639800 UPDECI: Nonbond update at step 639820 UPDECI: Nonbond update at step 639840 UPDECI: Nonbond update at step 639860 UPDECI: Nonbond update at step 639880 DYNA> 639900 1279.80000 -3787.49708 2065.21370 -5852.71079 302.68321 DYNA PROP> 21.27489 -3766.71992 2123.20505 20.77716 1752.30277 DYNA INTERN> 665.98466 944.90420 0.00000 361.45445 274.96200 DYNA EXTERN> -1863.54995 -3686.48385 0.00000 -2549.98228 0.00000 DYNA PRESS> 0.00000 -1168.20184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 639900 UPDECI: Nonbond update at step 639920 UPDECI: Nonbond update at step 639940 UPDECI: Nonbond update at step 639960 UPDECI: Nonbond update at step 639980 DYNA> 640000 1280.00000 -3786.82860 2054.85772 -5841.68632 301.16541 DYNA PROP> 21.08744 -3766.35645 2112.85449 20.47215 2631.27425 DYNA INTERN> 677.26979 917.23197 0.00000 373.90794 300.29945 DYNA EXTERN> -1824.43447 -3742.45942 0.00000 -2543.50158 0.00000 DYNA PRESS> 0.00000 -1754.18283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1280.00000 -3787.19756 2045.59174 -5832.78930 299.80737 AVER PROP> 21.31842 -3767.71665 2104.04036 19.48091 2082.63075 AVER INTERN> 675.35998 929.72204 0.00000 380.09474 300.71636 AVER EXTERN> -1860.39643 -3715.45960 0.00000 -2542.82639 0.00000 AVER PRESS> 0.00000 -1388.42050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1280.00000 1.25771 26.06394 26.66558 3.82000 FLUC PROP> 0.22491 0.78127 25.50937 1.14613 783.12335 FLUC INTERN> 18.56250 19.32193 0.00000 12.74466 12.10274 FLUC EXTERN> 19.29973 25.33215 0.00000 10.76561 0.00000 FLUC PRESS> 0.00000 522.08223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.29282115E-03 2.29282115E-03 E AT STEP 0 : -3768.8642 -3768.8642 CORR. COEFFICIENT : 0.84718377 0.84718377 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 640000 1280.00000 -3786.82860 2054.85772 -5841.68632 301.16541 DYNA PROP> 21.08744 -3765.79520 2112.85449 21.03339 2631.27425 DYNA INTERN> 677.26979 917.23197 0.00000 373.90794 300.29945 DYNA EXTERN> -1824.43447 -3742.45942 0.00000 -2543.50158 0.00000 DYNA PRESS> 0.00000 -1754.18283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640000 UPDECI: Nonbond update at step 640020 UPDECI: Nonbond update at step 640040 UPDECI: Nonbond update at step 640060 UPDECI: Nonbond update at step 640080 DYNA> 640100 1280.20000 -3785.04908 2017.73386 -5802.78294 295.72444 DYNA PROP> 21.68795 -3767.23178 2077.98574 17.81730 1428.11733 DYNA INTERN> 686.77817 937.11826 0.00000 387.07802 303.75653 DYNA EXTERN> -1856.17670 -3717.64748 0.00000 -2543.68975 0.00000 DYNA PRESS> 0.00000 -952.07822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640100 UPDECI: Nonbond update at step 640120 UPDECI: Nonbond update at step 640140 UPDECI: Nonbond update at step 640160 UPDECI: Nonbond update at step 640180 DYNA> 640200 1280.40000 -3786.21252 2033.89969 -5820.11221 298.09375 DYNA PROP> 21.77835 -3767.73481 2093.64864 18.47771 2974.33339 DYNA INTERN> 699.45398 912.71173 0.00000 377.25807 297.08681 DYNA EXTERN> -1847.48283 -3707.63105 0.00000 -2551.50892 0.00000 DYNA PRESS> 0.00000 -1982.88893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 640200 1280.40000 -3786.21252 2033.89969 -5820.11221 298.09375 DYNA PROP> 21.77835 -3770.11948 2093.64864 16.09303 2974.33339 DYNA INTERN> 699.45398 912.71173 0.00000 377.25807 297.08681 DYNA EXTERN> -1847.48283 -3707.63105 0.00000 -2551.50892 0.00000 DYNA PRESS> 0.00000 -1982.88893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640200 UPDECI: Nonbond update at step 640220 UPDECI: Nonbond update at step 640240 UPDECI: Nonbond update at step 640260 UPDECI: Nonbond update at step 640280 DYNA> 640300 1280.60000 -3785.07928 2022.64705 -5807.72633 296.44453 DYNA PROP> 21.64332 -3767.72471 2083.36009 17.35457 3052.65286 DYNA INTERN> 664.65613 969.59926 0.00000 381.49017 310.78245 DYNA EXTERN> -1872.81408 -3717.46516 0.00000 -2543.97511 0.00000 DYNA PRESS> 0.00000 -2035.10191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640300 UPDECI: Nonbond update at step 640320 UPDECI: Nonbond update at step 640340 UPDECI: Nonbond update at step 640360 UPDECI: Nonbond update at step 640380 DYNA> 640400 1280.80000 -3787.19839 2067.03465 -5854.23304 302.95010 DYNA PROP> 21.30669 -3767.53008 2125.28001 19.66830 1052.71101 DYNA INTERN> 668.39930 919.18636 0.00000 377.06330 284.93069 DYNA EXTERN> -1856.37892 -3721.63702 0.00000 -2525.79674 0.00000 DYNA PRESS> 0.00000 -701.80734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 640400 1280.80000 -3787.19839 2067.03465 -5854.23304 302.95010 DYNA PROP> 21.30669 -3772.50166 2125.28001 14.69673 1052.71101 DYNA INTERN> 668.39930 919.18636 0.00000 377.06330 284.93069 DYNA EXTERN> -1856.37892 -3721.63702 0.00000 -2525.79674 0.00000 DYNA PRESS> 0.00000 -701.80734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640400 UPDECI: Nonbond update at step 640420 UPDECI: Nonbond update at step 640440 UPDECI: Nonbond update at step 640460 UPDECI: Nonbond update at step 640480 DYNA> 640500 1281.00000 -3790.51905 2107.66096 -5898.18001 308.90439 DYNA PROP> 20.79536 -3768.13421 2164.10075 22.38484 2224.80222 DYNA INTERN> 633.79870 912.99152 0.00000 361.56680 301.36995 DYNA EXTERN> -1872.04871 -3700.42887 0.00000 -2535.42940 0.00000 DYNA PRESS> 0.00000 -1483.20148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640500 UPDECI: Nonbond update at step 640520 UPDECI: Nonbond update at step 640540 UPDECI: Nonbond update at step 640560 UPDECI: Nonbond update at step 640580 DYNA> 640600 1281.20000 -3788.12300 2045.36306 -5833.48607 299.77385 DYNA PROP> 21.24595 -3768.75729 2104.15877 19.36572 1683.92776 DYNA INTERN> 681.93718 924.65666 0.00000 377.19497 306.89405 DYNA EXTERN> -1847.18907 -3721.13209 0.00000 -2555.84776 0.00000 DYNA PRESS> 0.00000 -1122.61851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 640600 1281.20000 -3788.12300 2045.36306 -5833.48607 299.77385 DYNA PROP> 21.24595 -3764.28893 2104.15877 23.83407 1683.92776 DYNA INTERN> 681.93718 924.65666 0.00000 377.19497 306.89405 DYNA EXTERN> -1847.18907 -3721.13209 0.00000 -2555.84776 0.00000 DYNA PRESS> 0.00000 -1122.61851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640600 UPDECI: Nonbond update at step 640620 UPDECI: Nonbond update at step 640640 UPDECI: Nonbond update at step 640660 UPDECI: Nonbond update at step 640680 DYNA> 640700 1281.40000 -3786.79690 2000.58666 -5787.38357 293.21130 DYNA PROP> 21.27928 -3768.26380 2059.77342 18.53310 1701.49196 DYNA INTERN> 665.30366 965.12661 0.00000 371.30659 298.22258 DYNA EXTERN> -1839.20722 -3693.21888 0.00000 -2554.91690 0.00000 DYNA PRESS> 0.00000 -1134.32798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640700 UPDECI: Nonbond update at step 640720 UPDECI: Nonbond update at step 640740 UPDECI: Nonbond update at step 640760 UPDECI: Nonbond update at step 640780 DYNA> 640800 1281.60000 -3788.86652 2055.07600 -5843.94252 301.19740 DYNA PROP> 21.09955 -3768.32918 2112.56100 20.53734 2578.55123 DYNA INTERN> 664.48941 941.74561 0.00000 378.07022 305.42309 DYNA EXTERN> -1843.99353 -3732.94784 0.00000 -2556.72947 0.00000 DYNA PRESS> 0.00000 -1719.03416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 640800 1281.60000 -3788.86652 2055.07600 -5843.94252 301.19740 DYNA PROP> 21.09955 -3764.56051 2112.56100 24.30601 2578.55123 DYNA INTERN> 664.48941 941.74561 0.00000 378.07022 305.42309 DYNA EXTERN> -1843.99353 -3732.94784 0.00000 -2556.72947 0.00000 DYNA PRESS> 0.00000 -1719.03416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640800 UPDECI: Nonbond update at step 640820 UPDECI: Nonbond update at step 640840 UPDECI: Nonbond update at step 640860 UPDECI: Nonbond update at step 640880 DYNA> 640900 1281.80000 -3787.58435 2069.94131 -5857.52566 303.37610 DYNA PROP> 21.38893 -3768.00875 2128.28471 19.57560 2606.60645 DYNA INTERN> 678.13190 921.60847 0.00000 379.83451 307.83823 DYNA EXTERN> -1843.86702 -3740.64349 0.00000 -2560.42826 0.00000 DYNA PRESS> 0.00000 -1737.73763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 640900 UPDECI: Nonbond update at step 640920 UPDECI: Nonbond update at step 640940 UPDECI: Nonbond update at step 640960 UPDECI: Nonbond update at step 640980 DYNA> 641000 1282.00000 -3787.47883 2026.13063 -5813.60945 296.95509 DYNA PROP> 21.32873 -3768.17096 2084.54893 19.30787 2282.66277 DYNA INTERN> 678.03209 940.88080 0.00000 376.07719 307.81369 DYNA EXTERN> -1835.20330 -3722.18973 0.00000 -2559.02020 0.00000 DYNA PRESS> 0.00000 -1521.77518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1282.00000 -3787.37773 2043.36137 -5830.73910 299.48048 AVER PROP> 21.30209 -3767.86161 2101.91379 19.51613 2103.28825 AVER INTERN> 669.26313 942.08870 0.00000 372.94805 303.60025 AVER EXTERN> -1849.47357 -3722.15303 0.00000 -2547.01263 0.00000 AVER PRESS> 0.00000 -1402.19216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1282.00000 1.26340 24.21183 24.95546 3.54855 FLUC PROP> 0.23317 0.57110 23.51133 1.24668 666.72469 FLUC INTERN> 17.60844 22.85973 0.00000 12.73164 11.55949 FLUC EXTERN> 20.37955 18.09446 0.00000 11.02604 0.00000 FLUC PRESS> 0.00000 444.48313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.43834806E-03 -1.43834806E-03 E AT STEP 0 : -3767.1417 -3767.1417 CORR. COEFFICIENT : -0.72705034 -0.72705034 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 641000 1282.00000 -3787.47883 2026.13063 -5813.60945 296.95509 DYNA PROP> 21.32873 -3770.58259 2084.54893 16.89624 2282.66277 DYNA INTERN> 678.03209 940.88080 0.00000 376.07719 307.81369 DYNA EXTERN> -1835.20330 -3722.18973 0.00000 -2559.02020 0.00000 DYNA PRESS> 0.00000 -1521.77518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641000 UPDECI: Nonbond update at step 641020 UPDECI: Nonbond update at step 641040 UPDECI: Nonbond update at step 641060 UPDECI: Nonbond update at step 641080 DYNA> 641100 1282.20000 -3786.73188 2046.36543 -5833.09730 299.92076 DYNA PROP> 21.26970 -3767.97749 2105.18617 18.75439 2154.23580 DYNA INTERN> 672.04632 954.01339 0.00000 361.10979 317.35572 DYNA EXTERN> -1836.24822 -3734.03285 0.00000 -2567.34145 0.00000 DYNA PRESS> 0.00000 -1436.15720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641100 UPDECI: Nonbond update at step 641120 UPDECI: Nonbond update at step 641140 UPDECI: Nonbond update at step 641160 UPDECI: Nonbond update at step 641180 DYNA> 641200 1282.40000 -3787.12064 2047.34630 -5834.46694 300.06452 DYNA PROP> 21.20419 -3767.65763 2106.19924 19.46301 2159.19353 DYNA INTERN> 660.03044 931.91445 0.00000 376.30139 302.97729 DYNA EXTERN> -1772.74605 -3766.62118 0.00000 -2566.32329 0.00000 DYNA PRESS> 0.00000 -1439.46235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 641200 1282.40000 -3787.12064 2047.34630 -5834.46694 300.06452 DYNA PROP> 21.20419 -3770.61472 2106.19924 16.50592 2159.19353 DYNA INTERN> 660.03044 931.91445 0.00000 376.30139 302.97729 DYNA EXTERN> -1772.74605 -3766.62118 0.00000 -2566.32329 0.00000 DYNA PRESS> 0.00000 -1439.46235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641200 UPDECI: Nonbond update at step 641220 UPDECI: Nonbond update at step 641240 UPDECI: Nonbond update at step 641260 UPDECI: Nonbond update at step 641280 DYNA> 641300 1282.60000 -3786.63662 2035.51148 -5822.14811 298.32998 DYNA PROP> 21.43038 -3767.52965 2094.88978 19.10698 2678.13232 DYNA INTERN> 682.53255 930.65640 0.00000 382.79751 306.88845 DYNA EXTERN> -1836.60252 -3712.29890 0.00000 -2576.12159 0.00000 DYNA PRESS> 0.00000 -1785.42155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641300 UPDECI: Nonbond update at step 641320 UPDECI: Nonbond update at step 641340 UPDECI: Nonbond update at step 641360 UPDECI: Nonbond update at step 641380 DYNA> 641400 1282.80000 -3787.41559 2065.49495 -5852.91054 302.72443 DYNA PROP> 21.13429 -3767.12629 2123.26267 20.28930 1753.01914 DYNA INTERN> 647.96946 972.73181 0.00000 371.54467 281.62897 DYNA EXTERN> -1833.56977 -3723.95251 0.00000 -2569.26317 0.00000 DYNA PRESS> 0.00000 -1168.67943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 641400 1282.80000 -3787.41559 2065.49495 -5852.91054 302.72443 DYNA PROP> 21.13429 -3768.58289 2123.26267 18.83270 1753.01914 DYNA INTERN> 647.96946 972.73181 0.00000 371.54467 281.62897 DYNA EXTERN> -1833.56977 -3723.95251 0.00000 -2569.26317 0.00000 DYNA PRESS> 0.00000 -1168.67943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641400 UPDECI: Nonbond update at step 641420 UPDECI: Nonbond update at step 641440 UPDECI: Nonbond update at step 641460 UPDECI: Nonbond update at step 641480 DYNA> 641500 1283.00000 -3785.72798 2038.91608 -5824.64406 298.82896 DYNA PROP> 21.42074 -3766.34662 2097.51725 19.38136 2846.91116 DYNA INTERN> 685.45035 945.98434 0.00000 374.33963 300.76886 DYNA EXTERN> -1842.97291 -3731.92046 0.00000 -2556.29386 0.00000 DYNA PRESS> 0.00000 -1897.94078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641500 UPDECI: Nonbond update at step 641520 UPDECI: Nonbond update at step 641540 UPDECI: Nonbond update at step 641560 UPDECI: Nonbond update at step 641580 DYNA> 641600 1283.20000 -3785.90683 2065.18653 -5851.09337 302.67923 DYNA PROP> 21.29973 -3766.07160 2123.95005 19.83524 2742.24464 DYNA INTERN> 658.41862 951.38743 0.00000 358.19355 295.64367 DYNA EXTERN> -1843.94893 -3718.12472 0.00000 -2552.66300 0.00000 DYNA PRESS> 0.00000 -1828.16309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 641600 1283.20000 -3785.90683 2065.18653 -5851.09337 302.67923 DYNA PROP> 21.29973 -3768.22084 2123.95005 17.68599 2742.24464 DYNA INTERN> 658.41862 951.38743 0.00000 358.19355 295.64367 DYNA EXTERN> -1843.94893 -3718.12472 0.00000 -2552.66300 0.00000 DYNA PRESS> 0.00000 -1828.16309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641600 UPDECI: Nonbond update at step 641620 UPDECI: Nonbond update at step 641640 UPDECI: Nonbond update at step 641660 UPDECI: Nonbond update at step 641680 DYNA> 641700 1283.40000 -3785.79265 2051.62373 -5837.41638 300.69143 DYNA PROP> 21.20427 -3765.91127 2110.12010 19.88138 2735.63770 DYNA INTERN> 668.41118 905.65608 0.00000 402.65190 301.04175 DYNA EXTERN> -1851.17008 -3717.45674 0.00000 -2546.55047 0.00000 DYNA PRESS> 0.00000 -1823.75847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641700 UPDECI: Nonbond update at step 641720 UPDECI: Nonbond update at step 641740 UPDECI: Nonbond update at step 641760 UPDECI: Nonbond update at step 641780 DYNA> 641800 1283.60000 -3785.99989 2077.77290 -5863.77279 304.52392 DYNA PROP> 21.26831 -3765.92274 2136.30020 20.07715 1452.72346 DYNA INTERN> 674.26484 946.97116 0.00000 378.52339 285.80723 DYNA EXTERN> -1854.71089 -3744.03905 0.00000 -2550.58948 0.00000 DYNA PRESS> 0.00000 -968.48231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 641800 1283.60000 -3785.99989 2077.77290 -5863.77279 304.52392 DYNA PROP> 21.26831 -3768.95296 2136.30020 17.04693 1452.72346 DYNA INTERN> 674.26484 946.97116 0.00000 378.52339 285.80723 DYNA EXTERN> -1854.71089 -3744.03905 0.00000 -2550.58948 0.00000 DYNA PRESS> 0.00000 -968.48231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641800 UPDECI: Nonbond update at step 641820 UPDECI: Nonbond update at step 641840 UPDECI: Nonbond update at step 641860 UPDECI: Nonbond update at step 641880 DYNA> 641900 1283.80000 -3782.99065 1993.47083 -5776.46148 292.16839 DYNA PROP> 21.67083 -3765.83821 2053.96488 17.15244 1440.55975 DYNA INTERN> 685.87313 964.47484 0.00000 389.12929 298.23622 DYNA EXTERN> -1824.24621 -3735.59285 0.00000 -2554.33589 0.00000 DYNA PRESS> 0.00000 -960.37316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 641900 UPDECI: Nonbond update at step 641920 UPDECI: Nonbond update at step 641940 UPDECI: Nonbond update at step 641960 UPDECI: Nonbond update at step 641980 DYNA> 642000 1284.00000 -3786.23591 2044.85266 -5831.08858 299.69904 DYNA PROP> 21.37573 -3765.73768 2102.91780 20.49823 1044.75623 DYNA INTERN> 657.89137 953.48177 0.00000 350.68585 310.23632 DYNA EXTERN> -1808.82924 -3735.66707 0.00000 -2558.88758 0.00000 DYNA PRESS> 0.00000 -696.50415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1284.00000 -3786.21580 2042.71076 -5828.92656 299.38512 AVER PROP> 21.31010 -3766.68958 2101.28520 19.52622 2102.37367 AVER INTERN> 671.11369 935.46511 0.00000 377.86631 302.27709 AVER EXTERN> -1833.87614 -3721.93845 0.00000 -2559.83415 0.00000 AVER PRESS> 0.00000 -1401.58245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1284.00000 1.35786 22.25302 22.90990 3.26146 FLUC PROP> 0.20960 0.94721 21.64715 1.08721 710.96387 FLUC INTERN> 17.40984 21.62893 0.00000 12.12438 11.19213 FLUC EXTERN> 21.66814 20.29083 0.00000 10.39072 0.00000 FLUC PRESS> 0.00000 473.97591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.08724131E-03 3.08724131E-03 E AT STEP 0 : -3768.2347 -3768.2347 CORR. COEFFICIENT : 0.94088011 0.94088011 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 642000 1284.00000 -3786.23591 2044.85266 -5831.08858 299.69904 DYNA PROP> 21.37573 -3764.35979 2102.91780 21.87612 1044.75623 DYNA INTERN> 657.89137 953.48177 0.00000 350.68585 310.23632 DYNA EXTERN> -1808.82924 -3735.66707 0.00000 -2558.88758 0.00000 DYNA PRESS> 0.00000 -696.50415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642000 UPDECI: Nonbond update at step 642020 UPDECI: Nonbond update at step 642040 UPDECI: Nonbond update at step 642060 UPDECI: Nonbond update at step 642080 DYNA> 642100 1284.20000 -3782.95694 2021.10737 -5804.06431 296.21887 DYNA PROP> 21.85424 -3765.29523 2081.84852 17.66170 981.62451 DYNA INTERN> 694.84848 968.85292 0.00000 359.75160 277.20915 DYNA EXTERN> -1806.53298 -3749.67600 0.00000 -2548.51746 0.00000 DYNA PRESS> 0.00000 -654.41634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642100 UPDECI: Nonbond update at step 642120 UPDECI: Nonbond update at step 642140 UPDECI: Nonbond update at step 642160 UPDECI: Nonbond update at step 642180 DYNA> 642200 1284.40000 -3785.67257 2069.63007 -5855.30264 303.33049 DYNA PROP> 21.16889 -3765.14406 2127.58989 20.52851 3336.71586 DYNA INTERN> 641.46572 915.99062 0.00000 382.71808 306.86929 DYNA EXTERN> -1855.66839 -3706.92446 0.00000 -2539.75350 0.00000 DYNA PRESS> 0.00000 -2224.47724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 642200 1284.40000 -3785.67257 2069.63007 -5855.30264 303.33049 DYNA PROP> 21.16889 -3769.65400 2127.58989 16.01857 3336.71586 DYNA INTERN> 641.46572 915.99062 0.00000 382.71808 306.86929 DYNA EXTERN> -1855.66839 -3706.92446 0.00000 -2539.75350 0.00000 DYNA PRESS> 0.00000 -2224.47724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642200 UPDECI: Nonbond update at step 642220 UPDECI: Nonbond update at step 642240 UPDECI: Nonbond update at step 642260 UPDECI: Nonbond update at step 642280 DYNA> 642300 1284.60000 -3784.81756 2042.13472 -5826.95228 299.30070 DYNA PROP> 21.51952 -3765.33456 2101.20434 19.48300 3362.25127 DYNA INTERN> 689.21893 919.44738 0.00000 388.29780 315.44909 DYNA EXTERN> -1877.67683 -3724.05760 0.00000 -2537.63106 0.00000 DYNA PRESS> 0.00000 -2241.50085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642300 UPDECI: Nonbond update at step 642320 UPDECI: Nonbond update at step 642340 UPDECI: Nonbond update at step 642360 UPDECI: Nonbond update at step 642380 DYNA> 642400 1284.80000 -3785.80811 2069.45385 -5855.26196 303.30466 DYNA PROP> 21.14117 -3766.04080 2127.98324 19.76731 2233.10031 DYNA INTERN> 660.16481 952.78584 0.00000 353.33512 306.75975 DYNA EXTERN> -1837.58139 -3740.79700 0.00000 -2549.92909 0.00000 DYNA PRESS> 0.00000 -1488.73354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 642400 1284.80000 -3785.80811 2069.45385 -5855.26196 303.30466 DYNA PROP> 21.14117 -3767.63111 2127.98324 18.17700 2233.10031 DYNA INTERN> 660.16481 952.78584 0.00000 353.33512 306.75975 DYNA EXTERN> -1837.58139 -3740.79700 0.00000 -2549.92909 0.00000 DYNA PRESS> 0.00000 -1488.73354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642400 UPDECI: Nonbond update at step 642420 UPDECI: Nonbond update at step 642440 UPDECI: Nonbond update at step 642460 UPDECI: Nonbond update at step 642480 DYNA> 642500 1285.00000 -3784.78594 1992.04640 -5776.83234 291.95962 DYNA PROP> 21.70584 -3766.54185 2052.09709 18.24409 1965.06313 DYNA INTERN> 688.10880 942.45094 0.00000 362.82640 293.11963 DYNA EXTERN> -1808.93787 -3684.61782 0.00000 -2569.78242 0.00000 DYNA PRESS> 0.00000 -1310.04208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642500 UPDECI: Nonbond update at step 642520 UPDECI: Nonbond update at step 642540 UPDECI: Nonbond update at step 642560 UPDECI: Nonbond update at step 642580 DYNA> 642600 1285.20000 -3784.29178 2035.41808 -5819.70986 298.31629 DYNA PROP> 21.52222 -3766.08239 2095.82065 18.20940 1608.66060 DYNA INTERN> 682.39863 915.49150 0.00000 372.38901 325.60012 DYNA EXTERN> -1843.68073 -3711.71401 0.00000 -2560.19438 0.00000 DYNA PRESS> 0.00000 -1072.44040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 642600 1285.20000 -3784.29178 2035.41808 -5819.70986 298.31629 DYNA PROP> 21.52222 -3766.45446 2095.82065 17.83733 1608.66060 DYNA INTERN> 682.39863 915.49150 0.00000 372.38901 325.60012 DYNA EXTERN> -1843.68073 -3711.71401 0.00000 -2560.19438 0.00000 DYNA PRESS> 0.00000 -1072.44040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642600 UPDECI: Nonbond update at step 642620 UPDECI: Nonbond update at step 642640 UPDECI: Nonbond update at step 642660 UPDECI: Nonbond update at step 642680 DYNA> 642700 1285.40000 -3784.32448 1997.84254 -5782.16702 292.80912 DYNA PROP> 21.63533 -3765.84959 2058.39261 18.47489 2811.15470 DYNA INTERN> 674.95316 976.21940 0.00000 374.91302 307.28490 DYNA EXTERN> -1857.60833 -3690.47918 0.00000 -2567.44998 0.00000 DYNA PRESS> 0.00000 -1874.10314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642700 UPDECI: Nonbond update at step 642720 UPDECI: Nonbond update at step 642740 UPDECI: Nonbond update at step 642760 UPDECI: Nonbond update at step 642780 DYNA> 642800 1285.60000 -3785.47425 2031.55205 -5817.02629 297.74967 DYNA PROP> 21.29727 -3765.96398 2090.96174 19.51027 1206.56882 DYNA INTERN> 659.38961 943.99217 0.00000 369.14491 289.90796 DYNA EXTERN> -1795.52419 -3718.48673 0.00000 -2565.45002 0.00000 DYNA PRESS> 0.00000 -804.37922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 642800 1285.60000 -3785.47425 2031.55205 -5817.02629 297.74967 DYNA PROP> 21.29727 -3769.98691 2090.96174 15.48734 1206.56882 DYNA INTERN> 659.38961 943.99217 0.00000 369.14491 289.90796 DYNA EXTERN> -1795.52419 -3718.48673 0.00000 -2565.45002 0.00000 DYNA PRESS> 0.00000 -804.37922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642800 UPDECI: Nonbond update at step 642820 UPDECI: Nonbond update at step 642840 UPDECI: Nonbond update at step 642860 UPDECI: Nonbond update at step 642880 DYNA> 642900 1285.80000 -3785.55352 2045.43830 -5830.99182 299.78488 DYNA PROP> 21.32317 -3765.57488 2104.90357 19.97864 2747.70045 DYNA INTERN> 672.99967 915.88909 0.00000 372.67405 306.81917 DYNA EXTERN> -1821.52553 -3715.32113 0.00000 -2562.52714 0.00000 DYNA PRESS> 0.00000 -1831.80030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 642900 UPDECI: Nonbond update at step 642920 UPDECI: Nonbond update at step 642940 UPDECI: Nonbond update at step 642960 UPDECI: Nonbond update at step 642980 DYNA> 643000 1286.00000 -3782.53562 2009.38186 -5791.91748 294.50035 DYNA PROP> 21.78215 -3764.66287 2071.11671 17.87275 2874.51524 DYNA INTERN> 698.03153 948.65996 0.00000 371.13362 302.50913 DYNA EXTERN> -1839.03948 -3715.77679 0.00000 -2557.43546 0.00000 DYNA PRESS> 0.00000 -1916.34349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1286.00000 -3785.29591 2037.90317 -5823.19908 298.68051 AVER PROP> 21.39246 -3765.58667 2097.04054 19.70924 2113.29301 AVER INTERN> 668.68038 937.73381 0.00000 374.15192 302.10576 AVER EXTERN> -1827.93217 -3723.28784 0.00000 -2554.65094 0.00000 AVER PRESS> 0.00000 -1408.86201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1286.00000 1.28019 24.17492 24.96140 3.54314 FLUC PROP> 0.23962 0.42816 23.38675 1.33408 759.75614 FLUC INTERN> 18.18104 19.63842 0.00000 12.25631 11.85169 FLUC EXTERN> 20.12903 20.52988 0.00000 12.19402 0.00000 FLUC PRESS> 0.00000 506.50409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.57150878E-04 -2.57150878E-04 E AT STEP 0 : -3765.4580 -3765.4580 CORR. COEFFICIENT : -0.17337805 -0.17337805 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 643000 1286.00000 -3782.53562 2009.38186 -5791.91748 294.50035 DYNA PROP> 21.78215 -3761.72301 2071.11671 20.81261 2874.51524 DYNA INTERN> 698.03153 948.65996 0.00000 371.13362 302.50913 DYNA EXTERN> -1839.03948 -3715.77679 0.00000 -2557.43546 0.00000 DYNA PRESS> 0.00000 -1916.34349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643000 UPDECI: Nonbond update at step 643020 UPDECI: Nonbond update at step 643040 UPDECI: Nonbond update at step 643060 UPDECI: Nonbond update at step 643080 DYNA> 643100 1286.20000 -3783.87913 2036.26275 -5820.14189 298.44008 DYNA PROP> 21.55043 -3764.39687 2097.08141 19.48226 1992.07073 DYNA INTERN> 679.93551 915.25890 0.00000 388.52022 296.19486 DYNA EXTERN> -1864.12421 -3676.74566 0.00000 -2559.18151 0.00000 DYNA PRESS> 0.00000 -1328.04715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643100 UPDECI: Nonbond update at step 643120 UPDECI: Nonbond update at step 643140 UPDECI: Nonbond update at step 643160 UPDECI: Nonbond update at step 643180 DYNA> 643200 1286.40000 -3786.04291 2059.95110 -5845.99401 301.91191 DYNA PROP> 21.20129 -3764.12773 2118.46216 21.91518 2985.15082 DYNA INTERN> 684.21260 906.51683 0.00000 383.78320 312.37288 DYNA EXTERN> -1871.31141 -3715.59842 0.00000 -2545.96970 0.00000 DYNA PRESS> 0.00000 -1990.10055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 643200 1286.40000 -3786.04291 2059.95110 -5845.99401 301.91191 DYNA PROP> 21.20129 -3766.30286 2118.46216 19.74005 2985.15082 DYNA INTERN> 684.21260 906.51683 0.00000 383.78320 312.37288 DYNA EXTERN> -1871.31141 -3715.59842 0.00000 -2545.96970 0.00000 DYNA PRESS> 0.00000 -1990.10055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643200 UPDECI: Nonbond update at step 643220 UPDECI: Nonbond update at step 643240 UPDECI: Nonbond update at step 643260 UPDECI: Nonbond update at step 643280 DYNA> 643300 1286.60000 -3783.53791 2065.05421 -5848.59212 302.65984 DYNA PROP> 21.53172 -3763.92262 2125.14480 19.61530 1013.86420 DYNA INTERN> 666.65078 955.82895 0.00000 355.01531 301.13934 DYNA EXTERN> -1858.87585 -3722.15497 0.00000 -2546.19568 0.00000 DYNA PRESS> 0.00000 -675.90947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643300 UPDECI: Nonbond update at step 643320 UPDECI: Nonbond update at step 643340 UPDECI: Nonbond update at step 643360 UPDECI: Nonbond update at step 643380 DYNA> 643400 1286.80000 -3782.76172 2033.94232 -5816.70403 298.09999 DYNA PROP> 21.47651 -3763.54685 2094.91254 19.21486 1530.15208 DYNA INTERN> 670.18483 949.97669 0.00000 378.25956 301.23471 DYNA EXTERN> -1826.19079 -3748.86484 0.00000 -2541.30420 0.00000 DYNA PRESS> 0.00000 -1020.10139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 643400 1286.80000 -3782.76172 2033.94232 -5816.70403 298.09999 DYNA PROP> 21.47651 -3757.29231 2094.91254 25.46940 1530.15208 DYNA INTERN> 670.18483 949.97669 0.00000 378.25956 301.23471 DYNA EXTERN> -1826.19079 -3748.86484 0.00000 -2541.30420 0.00000 DYNA PRESS> 0.00000 -1020.10139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643400 UPDECI: Nonbond update at step 643420 UPDECI: Nonbond update at step 643440 UPDECI: Nonbond update at step 643460 UPDECI: Nonbond update at step 643480 DYNA> 643500 1287.00000 -3783.65975 2068.37075 -5852.03049 303.14592 DYNA PROP> 21.53799 -3763.22760 2128.07919 20.43214 2561.79878 DYNA INTERN> 707.93479 965.11782 0.00000 362.93677 275.46360 DYNA EXTERN> -1887.59280 -3733.45894 0.00000 -2542.43173 0.00000 DYNA PRESS> 0.00000 -1707.86586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643500 UPDECI: Nonbond update at step 643520 UPDECI: Nonbond update at step 643540 UPDECI: Nonbond update at step 643560 UPDECI: Nonbond update at step 643580 DYNA> 643600 1287.20000 -3783.46311 2056.11449 -5839.57760 301.34961 DYNA PROP> 21.40446 -3762.23450 2115.20837 21.22861 1403.53189 DYNA INTERN> 690.87257 947.61574 0.00000 379.91793 289.47321 DYNA EXTERN> -1852.28574 -3763.07231 0.00000 -2532.09899 0.00000 DYNA PRESS> 0.00000 -935.68792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 643600 1287.20000 -3783.46311 2056.11449 -5839.57760 301.34961 DYNA PROP> 21.40446 -3765.19511 2115.20837 18.26801 1403.53189 DYNA INTERN> 690.87257 947.61574 0.00000 379.91793 289.47321 DYNA EXTERN> -1852.28574 -3763.07231 0.00000 -2532.09899 0.00000 DYNA PRESS> 0.00000 -935.68792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643600 UPDECI: Nonbond update at step 643620 UPDECI: Nonbond update at step 643640 UPDECI: Nonbond update at step 643660 UPDECI: Nonbond update at step 643680 DYNA> 643700 1287.40000 -3780.86774 2073.73600 -5854.60373 303.93226 DYNA PROP> 21.58917 -3761.19433 2133.86128 19.67340 2914.83260 DYNA INTERN> 689.70093 941.49559 0.00000 386.37750 306.40516 DYNA EXTERN> -1902.05929 -3736.32401 0.00000 -2540.19962 0.00000 DYNA PRESS> 0.00000 -1943.22174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643700 UPDECI: Nonbond update at step 643720 UPDECI: Nonbond update at step 643740 UPDECI: Nonbond update at step 643760 UPDECI: Nonbond update at step 643780 DYNA> 643800 1287.60000 -3782.43088 2055.92873 -5838.35961 301.32238 DYNA PROP> 21.45716 -3761.03033 2114.98362 21.40055 2100.48341 DYNA INTERN> 678.68981 940.38173 0.00000 380.04857 301.61575 DYNA EXTERN> -1857.21465 -3744.53177 0.00000 -2537.34906 0.00000 DYNA PRESS> 0.00000 -1400.32228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 643800 1287.60000 -3782.43088 2055.92873 -5838.35961 301.32238 DYNA PROP> 21.45716 -3763.91958 2114.98362 18.51130 2100.48341 DYNA INTERN> 678.68981 940.38173 0.00000 380.04857 301.61575 DYNA EXTERN> -1857.21465 -3744.53177 0.00000 -2537.34906 0.00000 DYNA PRESS> 0.00000 -1400.32228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643800 UPDECI: Nonbond update at step 643820 UPDECI: Nonbond update at step 643840 UPDECI: Nonbond update at step 643860 UPDECI: Nonbond update at step 643880 DYNA> 643900 1287.80000 -3781.86441 2059.95755 -5841.82197 301.91286 DYNA PROP> 21.46805 -3762.28632 2120.50603 19.57809 2459.01495 DYNA INTERN> 657.17832 937.37034 0.00000 385.21297 297.88307 DYNA EXTERN> -1843.58532 -3735.66536 0.00000 -2540.21599 0.00000 DYNA PRESS> 0.00000 -1639.34330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 643900 UPDECI: Nonbond update at step 643920 UPDECI: Nonbond update at step 643940 UPDECI: Nonbond update at step 643960 UPDECI: Nonbond update at step 643980 DYNA> 644000 1288.00000 -3781.03465 2020.84022 -5801.87487 296.17972 DYNA PROP> 21.95331 -3763.17658 2082.37392 17.85807 3039.83717 DYNA INTERN> 706.35277 913.91127 0.00000 377.08600 300.95460 DYNA EXTERN> -1868.39587 -3677.22295 0.00000 -2554.56069 0.00000 DYNA PRESS> 0.00000 -2026.55811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1288.00000 -3783.03498 2048.96847 -5832.00345 300.30227 AVER PROP> 21.50638 -3763.03153 2108.98368 20.00345 2115.62691 AVER INTERN> 676.94061 938.02534 0.00000 375.56322 301.27741 AVER EXTERN> -1855.54621 -3726.06085 0.00000 -2542.20297 0.00000 AVER PRESS> 0.00000 -1410.41794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1288.00000 1.76702 25.99801 26.60829 3.81034 FLUC PROP> 0.25543 1.18106 25.17332 1.44450 699.62166 FLUC INTERN> 18.45088 20.19637 0.00000 10.89277 12.98730 FLUC EXTERN> 17.62239 22.76514 0.00000 8.09780 0.00000 FLUC PRESS> 0.00000 466.41444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.51341515E-03 3.51341515E-03 E AT STEP 0 : -3764.7900 -3764.7900 CORR. COEFFICIENT : 0.85874669 0.85874669 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 644000 1288.00000 -3781.03465 2020.84022 -5801.87487 296.17972 DYNA PROP> 21.95331 -3763.85514 2082.37392 17.17951 3039.83717 DYNA INTERN> 706.35277 913.91127 0.00000 377.08600 300.95460 DYNA EXTERN> -1868.39587 -3677.22295 0.00000 -2554.56069 0.00000 DYNA PRESS> 0.00000 -2026.55811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644000 UPDECI: Nonbond update at step 644020 UPDECI: Nonbond update at step 644040 UPDECI: Nonbond update at step 644060 UPDECI: Nonbond update at step 644080 DYNA> 644100 1288.20000 -3784.53390 2052.62423 -5837.15813 300.83807 DYNA PROP> 21.42427 -3763.74120 2112.11051 20.79270 2886.54170 DYNA INTERN> 694.19860 904.24221 0.00000 385.27980 308.48600 DYNA EXTERN> -1870.82559 -3702.34133 0.00000 -2556.19782 0.00000 DYNA PRESS> 0.00000 -1924.36113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644100 UPDECI: Nonbond update at step 644120 UPDECI: Nonbond update at step 644140 UPDECI: Nonbond update at step 644160 UPDECI: Nonbond update at step 644180 DYNA> 644200 1288.40000 -3782.68228 2015.82664 -5798.50892 295.44491 DYNA PROP> 21.64971 -3763.22396 2076.36722 19.45832 1499.83557 DYNA INTERN> 678.21415 942.69199 0.00000 370.46217 301.07613 DYNA EXTERN> -1837.70010 -3709.09842 0.00000 -2544.15484 0.00000 DYNA PRESS> 0.00000 -999.89038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 644200 1288.40000 -3782.68228 2015.82664 -5798.50892 295.44491 DYNA PROP> 21.64971 -3766.79367 2076.36722 15.88861 1499.83557 DYNA INTERN> 678.21415 942.69199 0.00000 370.46217 301.07613 DYNA EXTERN> -1837.70010 -3709.09842 0.00000 -2544.15484 0.00000 DYNA PRESS> 0.00000 -999.89038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644200 UPDECI: Nonbond update at step 644220 UPDECI: Nonbond update at step 644240 UPDECI: Nonbond update at step 644260 UPDECI: Nonbond update at step 644280 DYNA> 644300 1288.60000 -3783.47361 2044.43816 -5827.91177 299.63829 DYNA PROP> 21.51505 -3762.89990 2104.07100 20.57371 2025.39964 DYNA INTERN> 670.98407 935.03707 0.00000 376.16338 301.45336 DYNA EXTERN> -1832.42252 -3729.45310 0.00000 -2549.67404 0.00000 DYNA PRESS> 0.00000 -1350.26643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644300 UPDECI: Nonbond update at step 644320 UPDECI: Nonbond update at step 644340 UPDECI: Nonbond update at step 644360 UPDECI: Nonbond update at step 644380 DYNA> 644400 1288.80000 -3782.20624 2029.65495 -5811.86119 297.47163 DYNA PROP> 21.72515 -3762.97908 2091.28042 19.22716 4126.35410 DYNA INTERN> 700.12376 949.39234 0.00000 372.95934 317.51867 DYNA EXTERN> -1888.24613 -3709.92854 0.00000 -2553.68063 0.00000 DYNA PRESS> 0.00000 -2750.90273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 644400 1288.80000 -3782.20624 2029.65495 -5811.86119 297.47163 DYNA PROP> 21.72515 -3751.25657 2091.28042 30.94967 4126.35410 DYNA INTERN> 700.12376 949.39234 0.00000 372.95934 317.51867 DYNA EXTERN> -1888.24613 -3709.92854 0.00000 -2553.68063 0.00000 DYNA PRESS> 0.00000 -2750.90273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644400 UPDECI: Nonbond update at step 644420 UPDECI: Nonbond update at step 644440 UPDECI: Nonbond update at step 644460 UPDECI: Nonbond update at step 644480 DYNA> 644500 1289.00000 -3782.90247 2038.24117 -5821.14364 298.73005 DYNA PROP> 21.31366 -3762.28211 2098.11624 20.62036 1341.82612 DYNA INTERN> 639.45980 974.81583 0.00000 376.44762 336.22547 DYNA EXTERN> -1877.52928 -3729.11911 0.00000 -2541.44397 0.00000 DYNA PRESS> 0.00000 -894.55075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644500 UPDECI: Nonbond update at step 644520 UPDECI: Nonbond update at step 644540 UPDECI: Nonbond update at step 644560 UPDECI: Nonbond update at step 644580 DYNA> 644600 1289.20000 -3781.37940 2039.18363 -5820.56303 298.86818 DYNA PROP> 21.59880 -3761.96092 2100.25745 19.41848 1015.84334 DYNA INTERN> 675.41801 934.14094 0.00000 375.14156 303.67210 DYNA EXTERN> -1833.38093 -3749.24501 0.00000 -2526.30970 0.00000 DYNA PRESS> 0.00000 -677.22889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 644600 1289.20000 -3781.37940 2039.18363 -5820.56303 298.86818 DYNA PROP> 21.59880 -3764.44851 2100.25745 16.93089 1015.84334 DYNA INTERN> 675.41801 934.14094 0.00000 375.14156 303.67210 DYNA EXTERN> -1833.38093 -3749.24501 0.00000 -2526.30970 0.00000 DYNA PRESS> 0.00000 -677.22889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644600 UPDECI: Nonbond update at step 644620 UPDECI: Nonbond update at step 644640 UPDECI: Nonbond update at step 644660 UPDECI: Nonbond update at step 644680 DYNA> 644700 1289.40000 -3782.17409 2038.30934 -5820.48343 298.74004 DYNA PROP> 21.80213 -3763.05500 2099.95154 19.11909 1852.83686 DYNA INTERN> 715.65952 926.50472 0.00000 381.09637 302.85713 DYNA EXTERN> -1869.23339 -3740.55754 0.00000 -2536.81025 0.00000 DYNA PRESS> 0.00000 -1235.22457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644700 UPDECI: Nonbond update at step 644720 UPDECI: Nonbond update at step 644740 UPDECI: Nonbond update at step 644760 UPDECI: Nonbond update at step 644780 DYNA> 644800 1289.60000 -3781.24459 2025.66253 -5806.90711 296.88649 DYNA PROP> 21.68829 -3761.55350 2086.76992 19.69109 2363.58767 DYNA INTERN> 680.79421 955.30939 0.00000 382.54023 299.91420 DYNA EXTERN> -1850.94832 -3748.05951 0.00000 -2526.45732 0.00000 DYNA PRESS> 0.00000 -1575.72512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 644800 1289.60000 -3781.24459 2025.66253 -5806.90711 296.88649 DYNA PROP> 21.68829 -3756.91634 2086.76992 24.32825 2363.58767 DYNA INTERN> 680.79421 955.30939 0.00000 382.54023 299.91420 DYNA EXTERN> -1850.94832 -3748.05951 0.00000 -2526.45732 0.00000 DYNA PRESS> 0.00000 -1575.72512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644800 UPDECI: Nonbond update at step 644820 UPDECI: Nonbond update at step 644840 UPDECI: Nonbond update at step 644860 UPDECI: Nonbond update at step 644880 DYNA> 644900 1289.80000 -3782.94905 2092.70900 -5875.65805 306.71300 DYNA PROP> 21.54635 -3760.58528 2151.67433 22.36377 1097.69681 DYNA INTERN> 692.67774 914.94371 0.00000 376.11352 308.32105 DYNA EXTERN> -1868.47050 -3787.59282 0.00000 -2511.65075 0.00000 DYNA PRESS> 0.00000 -731.79787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 644900 UPDECI: Nonbond update at step 644920 UPDECI: Nonbond update at step 644940 UPDECI: Nonbond update at step 644960 UPDECI: Nonbond update at step 644980 DYNA> 645000 1290.00000 -3781.35497 2059.32356 -5840.67853 301.81994 DYNA PROP> 21.54258 -3760.74733 2119.35255 20.60764 330.29612 DYNA INTERN> 669.07808 950.09529 0.00000 373.29463 313.32794 DYNA EXTERN> -1869.70502 -3758.80826 0.00000 -2517.96119 0.00000 DYNA PRESS> 0.00000 -220.19741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1290.00000 -3782.53372 2048.94121 -5831.47492 300.29827 AVER PROP> 21.56572 -3762.39064 2109.36873 20.14308 2049.33593 AVER INTERN> 674.68894 937.55744 0.00000 375.56668 309.22522 AVER EXTERN> -1856.13765 -3734.79180 0.00000 -2537.58375 0.00000 AVER PRESS> 0.00000 -1366.22395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1290.00000 1.31456 24.40511 24.75712 3.57688 FLUC PROP> 0.19903 0.89729 23.85836 1.09726 760.07023 FLUC INTERN> 16.57310 22.23482 0.00000 12.95621 12.26958 FLUC EXTERN> 19.32402 24.59391 0.00000 13.53363 0.00000 FLUC PRESS> 0.00000 506.71348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.64075426E-03 2.64075426E-03 E AT STEP 0 : -3763.7123 -3763.7123 CORR. COEFFICIENT : 0.84957598 0.84957598 VELOCITIES HAVE BEEN SCALED - 0.99271 OLD TEMPERATURE - 301.8199 NEW TEMPERATURE - 297.4372 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608938E-02 -1.12755508E-02 53.410208 VELOCITY : -1.42044323E-13 4.90164139E-14 1.58599276E-04 ANGULAR MOMENTUM : 5.8674163 -19.918846 -1.42607496E-08 KINETIC ENERGY : 3.56431801E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 645000 1290.00000 -3811.25885 2029.41968 -5840.67853 297.43715 DYNA PROP> 21.54258 -3791.25549 2089.43959 20.00336 326.38932 DYNA INTERN> 669.07808 950.09529 0.00000 373.29463 313.32794 DYNA EXTERN> -1869.70502 -3758.80826 0.00000 -2517.96119 0.00000 DYNA PRESS> 0.00000 -217.59288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645000 UPDECI: Nonbond update at step 645020 UPDECI: Nonbond update at step 645040 UPDECI: Nonbond update at step 645060 UPDECI: Nonbond update at step 645080 DYNA> 645100 1290.20000 -3810.67336 2023.65103 -5834.32439 296.59168 DYNA PROP> 21.68234 -3792.02932 2084.58609 18.64404 2086.91318 DYNA INTERN> 691.97395 921.85330 0.00000 366.67562 289.92515 DYNA EXTERN> -1862.78552 -3715.00783 0.00000 -2526.95905 0.00000 DYNA PRESS> 0.00000 -1391.27545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645100 UPDECI: Nonbond update at step 645120 UPDECI: Nonbond update at step 645140 UPDECI: Nonbond update at step 645160 UPDECI: Nonbond update at step 645180 DYNA> 645200 1290.40000 -3813.43404 2047.46919 -5860.90323 300.08253 DYNA PROP> 21.31720 -3792.80443 2105.79835 20.62961 2244.93896 DYNA INTERN> 656.96910 943.28003 0.00000 361.19960 311.88897 DYNA EXTERN> -1876.68168 -3719.96236 0.00000 -2537.59689 0.00000 DYNA PRESS> 0.00000 -1496.62597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 645200 1290.40000 -3813.43404 2047.46919 -5860.90323 300.08253 DYNA PROP> 21.31720 -3800.85079 2105.79835 12.58324 2244.93896 DYNA INTERN> 656.96910 943.28003 0.00000 361.19960 311.88897 DYNA EXTERN> -1876.68168 -3719.96236 0.00000 -2537.59689 0.00000 DYNA PRESS> 0.00000 -1496.62597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645200 UPDECI: Nonbond update at step 645220 UPDECI: Nonbond update at step 645240 UPDECI: Nonbond update at step 645260 UPDECI: Nonbond update at step 645280 DYNA> 645300 1290.60000 -3812.19957 2049.92841 -5862.12798 300.44296 DYNA PROP> 21.57931 -3792.25724 2109.73452 19.94234 2913.31262 DYNA INTERN> 697.72471 933.65570 0.00000 371.26355 300.46894 DYNA EXTERN> -1879.94058 -3752.63903 0.00000 -2532.66128 0.00000 DYNA PRESS> 0.00000 -1942.20841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645300 UPDECI: Nonbond update at step 645320 UPDECI: Nonbond update at step 645340 UPDECI: Nonbond update at step 645360 UPDECI: Nonbond update at step 645380 DYNA> 645400 1290.80000 -3813.62050 2076.83515 -5890.45565 304.38648 DYNA PROP> 21.06383 -3791.81276 2134.75601 21.80774 2283.83190 DYNA INTERN> 653.19295 895.94857 0.00000 373.30013 295.20706 DYNA EXTERN> -1842.52260 -3742.19682 0.00000 -2523.38494 0.00000 DYNA PRESS> 0.00000 -1522.55460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 645400 1290.80000 -3813.62050 2076.83515 -5890.45565 304.38648 DYNA PROP> 21.06383 -3796.00840 2134.75601 17.61210 2283.83190 DYNA INTERN> 653.19295 895.94857 0.00000 373.30013 295.20706 DYNA EXTERN> -1842.52260 -3742.19682 0.00000 -2523.38494 0.00000 DYNA PRESS> 0.00000 -1522.55460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645400 UPDECI: Nonbond update at step 645420 UPDECI: Nonbond update at step 645440 UPDECI: Nonbond update at step 645460 UPDECI: Nonbond update at step 645480 DYNA> 645500 1291.00000 -3812.83140 2047.84190 -5860.67330 300.13715 DYNA PROP> 21.31637 -3791.87885 2105.75957 20.95255 306.95670 DYNA INTERN> 653.01776 913.98435 0.00000 377.74602 303.52977 DYNA EXTERN> -1841.32291 -3735.83256 0.00000 -2531.79574 0.00000 DYNA PRESS> 0.00000 -204.63780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645500 UPDECI: Nonbond update at step 645520 UPDECI: Nonbond update at step 645540 UPDECI: Nonbond update at step 645560 UPDECI: Nonbond update at step 645580 DYNA> 645600 1291.20000 -3812.08840 2052.64652 -5864.73492 300.84133 DYNA PROP> 21.34448 -3792.49256 2111.86492 19.59583 2993.71331 DYNA INTERN> 657.99174 956.36634 0.00000 361.61892 305.54562 DYNA EXTERN> -1863.62888 -3743.23477 0.00000 -2539.39389 0.00000 DYNA PRESS> 0.00000 -1995.80888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 645600 1291.20000 -3812.08840 2052.64652 -5864.73492 300.84133 DYNA PROP> 21.34448 -3795.78201 2111.86492 16.30639 2993.71331 DYNA INTERN> 657.99174 956.36634 0.00000 361.61892 305.54562 DYNA EXTERN> -1863.62888 -3743.23477 0.00000 -2539.39389 0.00000 DYNA PRESS> 0.00000 -1995.80888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645600 UPDECI: Nonbond update at step 645620 UPDECI: Nonbond update at step 645640 UPDECI: Nonbond update at step 645660 UPDECI: Nonbond update at step 645680 DYNA> 645700 1291.40000 -3812.68473 2063.57610 -5876.26083 302.44320 DYNA PROP> 21.27615 -3791.96800 2121.82849 20.71673 2760.16931 DYNA INTERN> 662.42702 936.22555 0.00000 362.00350 302.66728 DYNA EXTERN> -1865.75410 -3742.06065 0.00000 -2531.76943 0.00000 DYNA PRESS> 0.00000 -1840.11287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645700 UPDECI: Nonbond update at step 645720 UPDECI: Nonbond update at step 645740 UPDECI: Nonbond update at step 645760 UPDECI: Nonbond update at step 645780 DYNA> 645800 1291.60000 -3812.04898 2070.30298 -5882.35196 303.42911 DYNA PROP> 21.29389 -3791.58337 2129.07323 20.46561 3210.43185 DYNA INTERN> 666.07691 895.03807 0.00000 398.09782 299.04495 DYNA EXTERN> -1879.63047 -3746.52541 0.00000 -2514.45383 0.00000 DYNA PRESS> 0.00000 -2140.28790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 645800 1291.60000 -3812.04898 2070.30298 -5882.35196 303.42911 DYNA PROP> 21.29389 -3799.83747 2129.07323 12.21152 3210.43185 DYNA INTERN> 666.07691 895.03807 0.00000 398.09782 299.04495 DYNA EXTERN> -1879.63047 -3746.52541 0.00000 -2514.45383 0.00000 DYNA PRESS> 0.00000 -2140.28790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645800 UPDECI: Nonbond update at step 645820 UPDECI: Nonbond update at step 645840 UPDECI: Nonbond update at step 645860 UPDECI: Nonbond update at step 645880 DYNA> 645900 1291.80000 -3811.58391 2032.02801 -5843.61192 297.81943 DYNA PROP> 21.62409 -3791.55068 2091.66186 20.03323 2092.45860 DYNA INTERN> 688.07638 936.74847 0.00000 357.62543 305.18830 DYNA EXTERN> -1881.35202 -3725.48712 0.00000 -2524.41136 0.00000 DYNA PRESS> 0.00000 -1394.97240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 645900 UPDECI: Nonbond update at step 645920 UPDECI: Nonbond update at step 645940 UPDECI: Nonbond update at step 645960 UPDECI: Nonbond update at step 645980 DYNA> 646000 1292.00000 -3814.19217 2053.72157 -5867.91375 300.99890 DYNA PROP> 21.35792 -3792.91092 2112.47456 21.28125 1005.25004 DYNA INTERN> 678.39074 901.56535 0.00000 374.64326 304.06862 DYNA EXTERN> -1846.15265 -3747.46999 0.00000 -2532.95907 0.00000 DYNA PRESS> 0.00000 -670.16669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1292.00000 -3811.90598 2036.96212 -5848.86809 298.54258 AVER PROP> 21.42642 -3792.04875 2096.52957 19.85723 2135.03898 AVER INTERN> 671.57044 936.70176 0.00000 367.78823 303.88538 AVER EXTERN> -1868.51162 -3730.52417 0.00000 -2529.77811 0.00000 AVER PRESS> 0.00000 -1423.35932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1292.00000 1.29024 25.46321 26.23755 3.73196 FLUC PROP> 0.23894 0.50955 24.72231 1.32197 737.45584 FLUC INTERN> 19.32998 21.58934 0.00000 11.43867 12.19992 FLUC EXTERN> 16.37048 18.73787 0.00000 7.59483 0.00000 FLUC PRESS> 0.00000 491.63723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.62228833E-04 5.62228833E-04 E AT STEP 0 : -3792.3301 -3792.3301 CORR. COEFFICIENT : 0.31852184 0.31852184 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 646000 1292.00000 -3814.19217 2053.72157 -5867.91375 300.99890 DYNA PROP> 21.35792 -3798.00035 2112.47456 16.19182 1005.25004 DYNA INTERN> 678.39074 901.56535 0.00000 374.64326 304.06862 DYNA EXTERN> -1846.15265 -3747.46999 0.00000 -2532.95907 0.00000 DYNA PRESS> 0.00000 -670.16669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646000 UPDECI: Nonbond update at step 646020 UPDECI: Nonbond update at step 646040 UPDECI: Nonbond update at step 646060 UPDECI: Nonbond update at step 646080 DYNA> 646100 1292.20000 -3812.49918 2042.55253 -5855.05171 299.36193 DYNA PROP> 21.48952 -3792.57216 2102.96948 19.92702 3111.10605 DYNA INTERN> 693.77788 916.90845 0.00000 375.01241 302.71822 DYNA EXTERN> -1857.12641 -3740.42290 0.00000 -2545.91937 0.00000 DYNA PRESS> 0.00000 -2074.07070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646100 UPDECI: Nonbond update at step 646120 UPDECI: Nonbond update at step 646140 UPDECI: Nonbond update at step 646160 UPDECI: Nonbond update at step 646180 DYNA> 646200 1292.40000 -3812.69031 2034.99448 -5847.68479 298.25420 DYNA PROP> 21.42544 -3792.00065 2094.77500 20.68966 2158.89631 DYNA INTERN> 693.60756 913.18021 0.00000 378.84456 287.43038 DYNA EXTERN> -1893.80282 -3696.50914 0.00000 -2530.43554 0.00000 DYNA PRESS> 0.00000 -1439.26420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 646200 1292.40000 -3812.69031 2034.99448 -5847.68479 298.25420 DYNA PROP> 21.42544 -3796.37451 2094.77500 16.31580 2158.89631 DYNA INTERN> 693.60756 913.18021 0.00000 378.84456 287.43038 DYNA EXTERN> -1893.80282 -3696.50914 0.00000 -2530.43554 0.00000 DYNA PRESS> 0.00000 -1439.26420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646200 UPDECI: Nonbond update at step 646220 UPDECI: Nonbond update at step 646240 UPDECI: Nonbond update at step 646260 UPDECI: Nonbond update at step 646280 DYNA> 646300 1292.60000 -3812.88966 2071.61896 -5884.50861 303.62198 DYNA PROP> 21.52427 -3791.42582 2131.00306 21.46384 2944.98925 DYNA INTERN> 686.88448 927.75763 0.00000 365.09980 293.18078 DYNA EXTERN> -1902.67780 -3715.47537 0.00000 -2539.27812 0.00000 DYNA PRESS> 0.00000 -1963.32617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646300 UPDECI: Nonbond update at step 646320 UPDECI: Nonbond update at step 646340 UPDECI: Nonbond update at step 646360 UPDECI: Nonbond update at step 646380 DYNA> 646400 1292.80000 -3812.33056 2061.65791 -5873.98847 302.16207 DYNA PROP> 21.43479 -3791.32666 2120.79708 21.00390 1117.08762 DYNA INTERN> 654.88692 914.34640 0.00000 366.08499 310.18208 DYNA EXTERN> -1863.65925 -3722.48171 0.00000 -2533.34791 0.00000 DYNA PRESS> 0.00000 -744.72508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 646400 1292.80000 -3812.33056 2061.65791 -5873.98847 302.16207 DYNA PROP> 21.43479 -3792.45740 2120.79708 19.87316 1117.08762 DYNA INTERN> 654.88692 914.34640 0.00000 366.08499 310.18208 DYNA EXTERN> -1863.65925 -3722.48171 0.00000 -2533.34791 0.00000 DYNA PRESS> 0.00000 -744.72508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646400 UPDECI: Nonbond update at step 646420 UPDECI: Nonbond update at step 646440 UPDECI: Nonbond update at step 646460 UPDECI: Nonbond update at step 646480 DYNA> 646500 1293.00000 -3810.33419 2022.46085 -5832.79504 296.41724 DYNA PROP> 21.81421 -3790.75741 2083.72499 19.57679 2533.51521 DYNA INTERN> 706.05940 915.06695 0.00000 372.14104 294.89250 DYNA EXTERN> -1849.86942 -3745.21272 0.00000 -2525.87280 0.00000 DYNA PRESS> 0.00000 -1689.01014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646500 UPDECI: Nonbond update at step 646520 UPDECI: Nonbond update at step 646540 UPDECI: Nonbond update at step 646560 UPDECI: Nonbond update at step 646580 DYNA> 646600 1293.20000 -3811.16244 2039.22702 -5850.38946 298.87454 DYNA PROP> 21.49129 -3790.42544 2098.51352 20.73700 1437.43143 DYNA INTERN> 666.44096 897.25608 0.00000 371.23718 310.52549 DYNA EXTERN> -1844.53616 -3727.02469 0.00000 -2524.28832 0.00000 DYNA PRESS> 0.00000 -958.28762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 646600 1293.20000 -3811.16244 2039.22702 -5850.38946 298.87454 DYNA PROP> 21.49129 -3789.63246 2098.51352 21.52998 1437.43143 DYNA INTERN> 666.44096 897.25608 0.00000 371.23718 310.52549 DYNA EXTERN> -1844.53616 -3727.02469 0.00000 -2524.28832 0.00000 DYNA PRESS> 0.00000 -958.28762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646600 UPDECI: Nonbond update at step 646620 UPDECI: Nonbond update at step 646640 UPDECI: Nonbond update at step 646660 UPDECI: Nonbond update at step 646680 DYNA> 646700 1293.40000 -3809.99578 2022.24913 -5832.24490 296.38621 DYNA PROP> 21.60168 -3790.64480 2083.07704 19.35098 1811.17065 DYNA INTERN> 667.11127 942.98688 0.00000 365.52047 317.64239 DYNA EXTERN> -1868.91197 -3735.07187 0.00000 -2521.52207 0.00000 DYNA PRESS> 0.00000 -1207.44710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646700 UPDECI: Nonbond update at step 646720 UPDECI: Nonbond update at step 646740 UPDECI: Nonbond update at step 646760 UPDECI: Nonbond update at step 646780 DYNA> 646800 1293.60000 -3812.47610 2073.29002 -5885.76612 303.86690 DYNA PROP> 21.15278 -3790.41491 2131.57180 22.06119 4198.79889 DYNA INTERN> 659.71495 934.74963 0.00000 362.55700 293.26102 DYNA EXTERN> -1903.98126 -3700.39302 0.00000 -2531.67444 0.00000 DYNA PRESS> 0.00000 -2799.19926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 646800 1293.60000 -3812.47610 2073.29002 -5885.76612 303.86690 DYNA PROP> 21.15278 -3792.29044 2131.57180 20.18567 4198.79889 DYNA INTERN> 659.71495 934.74963 0.00000 362.55700 293.26102 DYNA EXTERN> -1903.98126 -3700.39302 0.00000 -2531.67444 0.00000 DYNA PRESS> 0.00000 -2799.19926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646800 UPDECI: Nonbond update at step 646820 UPDECI: Nonbond update at step 646840 UPDECI: Nonbond update at step 646860 UPDECI: Nonbond update at step 646880 DYNA> 646900 1293.80000 -3810.06886 2072.25181 -5882.32068 303.71474 DYNA PROP> 21.34069 -3790.32147 2132.39214 19.74739 -118.13419 DYNA INTERN> 653.06683 935.43706 0.00000 359.95246 297.49670 DYNA EXTERN> -1852.10434 -3762.54432 0.00000 -2513.62506 0.00000 DYNA PRESS> 0.00000 78.75613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 646900 UPDECI: Nonbond update at step 646920 UPDECI: Nonbond update at step 646940 UPDECI: Nonbond update at step 646960 UPDECI: Nonbond update at step 646980 DYNA> 647000 1294.00000 -3809.34460 2024.83907 -5834.18367 296.76580 DYNA PROP> 21.41390 -3789.52674 2084.47880 19.81786 1385.41661 DYNA INTERN> 661.07239 930.54608 0.00000 389.20246 313.91596 DYNA EXTERN> -1865.48492 -3749.56348 0.00000 -2513.87216 0.00000 DYNA PRESS> 0.00000 -923.61108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1294.00000 -3811.11145 2032.23971 -5843.35116 297.85046 AVER PROP> 21.51572 -3791.04629 2092.43012 20.06515 2103.56457 AVER INTERN> 674.85222 934.02682 0.00000 373.80605 304.08214 AVER EXTERN> -1866.72645 -3734.76799 0.00000 -2528.62395 0.00000 AVER PRESS> 0.00000 -1402.37638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1294.00000 1.46441 25.50572 26.20186 3.73819 FLUC PROP> 0.22183 0.92554 24.80084 1.23106 807.67091 FLUC INTERN> 18.16546 22.08953 0.00000 10.38496 11.89104 FLUC EXTERN> 18.00586 16.83166 0.00000 8.03972 0.00000 FLUC PRESS> 0.00000 538.44727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.97696990E-03 2.97696990E-03 E AT STEP 0 : -3792.5363 -3792.5363 CORR. COEFFICIENT : 0.92851840 0.92851840 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 647000 1294.00000 -3809.34460 2024.83907 -5834.18367 296.76580 DYNA PROP> 21.41390 -3782.07146 2084.47880 27.27314 1385.41661 DYNA INTERN> 661.07239 930.54608 0.00000 389.20246 313.91596 DYNA EXTERN> -1865.48492 -3749.56348 0.00000 -2513.87216 0.00000 DYNA PRESS> 0.00000 -923.61108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647000 UPDECI: Nonbond update at step 647020 UPDECI: Nonbond update at step 647040 UPDECI: Nonbond update at step 647060 UPDECI: Nonbond update at step 647080 DYNA> 647100 1294.20000 -3809.83327 2038.25065 -5848.08392 298.73144 DYNA PROP> 21.36017 -3790.60794 2098.28249 19.22533 1925.52722 DYNA INTERN> 647.57468 945.74170 0.00000 367.72502 297.21232 DYNA EXTERN> -1852.66754 -3729.78994 0.00000 -2523.88016 0.00000 DYNA PRESS> 0.00000 -1283.68481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647100 UPDECI: Nonbond update at step 647120 UPDECI: Nonbond update at step 647140 UPDECI: Nonbond update at step 647160 UPDECI: Nonbond update at step 647180 DYNA> 647200 1294.40000 -3810.66212 2012.38955 -5823.05168 294.94116 DYNA PROP> 21.33470 -3790.02859 2071.02593 20.63354 3318.96037 DYNA INTERN> 678.67044 987.99591 0.00000 364.05692 309.63216 DYNA EXTERN> -1868.67665 -3768.75131 0.00000 -2525.97915 0.00000 DYNA PRESS> 0.00000 -2212.64025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 647200 1294.40000 -3810.66212 2012.38955 -5823.05168 294.94116 DYNA PROP> 21.33470 -3791.00169 2071.02593 19.66043 3318.96037 DYNA INTERN> 678.67044 987.99591 0.00000 364.05692 309.63216 DYNA EXTERN> -1868.67665 -3768.75131 0.00000 -2525.97915 0.00000 DYNA PRESS> 0.00000 -2212.64025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647200 UPDECI: Nonbond update at step 647220 UPDECI: Nonbond update at step 647240 UPDECI: Nonbond update at step 647260 UPDECI: Nonbond update at step 647280 DYNA> 647300 1294.60000 -3809.42587 2031.91280 -5841.33867 297.80254 DYNA PROP> 21.26865 -3789.32397 2091.22545 20.10190 2328.98258 DYNA INTERN> 657.37792 968.41480 0.00000 364.88978 297.39648 DYNA EXTERN> -1864.42888 -3750.83425 0.00000 -2514.15452 0.00000 DYNA PRESS> 0.00000 -1552.65506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647300 UPDECI: Nonbond update at step 647320 UPDECI: Nonbond update at step 647340 UPDECI: Nonbond update at step 647360 UPDECI: Nonbond update at step 647380 DYNA> 647400 1294.80000 -3808.87049 2026.77805 -5835.64853 297.04998 DYNA PROP> 21.48864 -3789.77031 2087.22335 19.10018 2424.83131 DYNA INTERN> 691.76574 965.35124 0.00000 370.58202 288.52950 DYNA EXTERN> -1878.57798 -3754.47418 0.00000 -2518.82487 0.00000 DYNA PRESS> 0.00000 -1616.55421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 647400 1294.80000 -3808.87049 2026.77805 -5835.64853 297.04998 DYNA PROP> 21.48864 -3785.51428 2087.22335 23.35621 2424.83131 DYNA INTERN> 691.76574 965.35124 0.00000 370.58202 288.52950 DYNA EXTERN> -1878.57798 -3754.47418 0.00000 -2518.82487 0.00000 DYNA PRESS> 0.00000 -1616.55421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647400 UPDECI: Nonbond update at step 647420 UPDECI: Nonbond update at step 647440 UPDECI: Nonbond update at step 647460 UPDECI: Nonbond update at step 647480 DYNA> 647500 1295.00000 -3809.05057 1995.36992 -5804.42049 292.44672 DYNA PROP> 21.62726 -3789.70679 2055.71764 19.34378 1745.30747 DYNA INTERN> 682.39903 956.76033 0.00000 375.53523 294.72227 DYNA EXTERN> -1871.39523 -3708.67122 0.00000 -2533.77091 0.00000 DYNA PRESS> 0.00000 -1163.53832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647500 UPDECI: Nonbond update at step 647520 UPDECI: Nonbond update at step 647540 UPDECI: Nonbond update at step 647560 UPDECI: Nonbond update at step 647580 DYNA> 647600 1295.20000 -3808.39304 2012.82364 -5821.21668 295.00479 DYNA PROP> 21.93476 -3789.40160 2074.09776 18.99144 1334.17665 DYNA INTERN> 728.58015 920.86208 0.00000 373.48241 313.70697 DYNA EXTERN> -1877.95676 -3766.26467 0.00000 -2513.62685 0.00000 DYNA PRESS> 0.00000 -889.45110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 647600 1295.20000 -3808.39304 2012.82364 -5821.21668 295.00479 DYNA PROP> 21.93476 -3788.87045 2074.09776 19.52259 1334.17665 DYNA INTERN> 728.58015 920.86208 0.00000 373.48241 313.70697 DYNA EXTERN> -1877.95676 -3766.26467 0.00000 -2513.62685 0.00000 DYNA PRESS> 0.00000 -889.45110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647600 UPDECI: Nonbond update at step 647620 UPDECI: Nonbond update at step 647640 UPDECI: Nonbond update at step 647660 UPDECI: Nonbond update at step 647680 DYNA> 647700 1295.40000 -3808.76696 2006.00629 -5814.77325 294.00562 DYNA PROP> 21.41017 -3788.84500 2065.72661 19.92196 2367.16647 DYNA INTERN> 670.99434 966.39873 0.00000 388.40534 298.01694 DYNA EXTERN> -1860.77778 -3766.75315 0.00000 -2511.05768 0.00000 DYNA PRESS> 0.00000 -1578.11098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647700 UPDECI: Nonbond update at step 647720 UPDECI: Nonbond update at step 647740 UPDECI: Nonbond update at step 647760 UPDECI: Nonbond update at step 647780 DYNA> 647800 1295.60000 -3810.95603 2086.78524 -5897.74127 305.84479 DYNA PROP> 20.90258 -3788.51149 2144.26538 22.44454 1475.28337 DYNA INTERN> 648.82127 920.73475 0.00000 374.11774 329.08164 DYNA EXTERN> -1878.90312 -3782.93472 0.00000 -2508.65885 0.00000 DYNA PRESS> 0.00000 -983.52225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 647800 1295.60000 -3810.95603 2086.78524 -5897.74127 305.84479 DYNA PROP> 20.90258 -3791.26097 2144.26538 19.69506 1475.28337 DYNA INTERN> 648.82127 920.73475 0.00000 374.11774 329.08164 DYNA EXTERN> -1878.90312 -3782.93472 0.00000 -2508.65885 0.00000 DYNA PRESS> 0.00000 -983.52225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647800 UPDECI: Nonbond update at step 647820 UPDECI: Nonbond update at step 647840 UPDECI: Nonbond update at step 647860 UPDECI: Nonbond update at step 647880 DYNA> 647900 1295.80000 -3808.05580 2059.67755 -5867.73336 301.87182 DYNA PROP> 21.83703 -3788.66616 2120.64180 19.38964 2052.46659 DYNA INTERN> 697.58781 920.10380 0.00000 370.21403 290.01005 DYNA EXTERN> -1862.32919 -3771.47827 0.00000 -2511.84157 0.00000 DYNA PRESS> 0.00000 -1368.31106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 647900 UPDECI: Nonbond update at step 647920 UPDECI: Nonbond update at step 647940 UPDECI: Nonbond update at step 647960 UPDECI: Nonbond update at step 647980 DYNA> 648000 1296.00000 -3808.11665 2035.62323 -5843.73988 298.34635 DYNA PROP> 21.75894 -3788.93260 2096.69415 19.18405 1087.17020 DYNA INTERN> 671.87289 952.32789 0.00000 359.83091 296.86235 DYNA EXTERN> -1854.67900 -3758.61434 0.00000 -2511.34058 0.00000 DYNA PRESS> 0.00000 -724.78013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1296.00000 -3809.23754 2040.40694 -5849.64448 299.04747 AVER PROP> 21.45576 -3789.28411 2100.27643 19.95343 2080.79857 AVER INTERN> 674.36174 943.55354 0.00000 374.41666 303.76330 AVER EXTERN> -1873.81831 -3755.10522 0.00000 -2516.81619 0.00000 AVER PRESS> 0.00000 -1387.19905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1296.00000 1.25330 25.60737 26.22302 3.75308 FLUC PROP> 0.23079 0.62536 24.97692 1.23300 700.86189 FLUC INTERN> 18.80402 22.32254 0.00000 10.06678 11.56876 FLUC EXTERN> 15.36781 18.44990 0.00000 7.62074 0.00000 FLUC PRESS> 0.00000 467.24126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.84400281E-03 1.84400281E-03 E AT STEP 0 : -3790.2070 -3790.2070 CORR. COEFFICIENT : 0.85121313 0.85121313 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 648000 1296.00000 -3808.11665 2035.62323 -5843.73988 298.34635 DYNA PROP> 21.75894 -3786.89514 2096.69415 21.22150 1087.17020 DYNA INTERN> 671.87289 952.32789 0.00000 359.83091 296.86235 DYNA EXTERN> -1854.67900 -3758.61434 0.00000 -2511.34058 0.00000 DYNA PRESS> 0.00000 -724.78013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648000 UPDECI: Nonbond update at step 648020 UPDECI: Nonbond update at step 648040 UPDECI: Nonbond update at step 648060 UPDECI: Nonbond update at step 648080 DYNA> 648100 1296.20000 -3808.95619 2036.02377 -5844.97996 298.40506 DYNA PROP> 21.48084 -3788.52022 2095.75066 20.43598 2225.24593 DYNA INTERN> 663.55148 947.14144 0.00000 355.28616 309.73538 DYNA EXTERN> -1860.03575 -3737.86380 0.00000 -2522.79486 0.00000 DYNA PRESS> 0.00000 -1483.49729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648100 UPDECI: Nonbond update at step 648120 UPDECI: Nonbond update at step 648140 UPDECI: Nonbond update at step 648160 UPDECI: Nonbond update at step 648180 DYNA> 648200 1296.40000 -3810.82588 2062.99783 -5873.82371 302.35845 DYNA PROP> 21.19811 -3788.84971 2121.37054 21.97617 871.33950 DYNA INTERN> 670.37766 931.32599 0.00000 378.48973 285.10070 DYNA EXTERN> -1875.55839 -3727.09467 0.00000 -2536.46473 0.00000 DYNA PRESS> 0.00000 -580.89300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 648200 1296.40000 -3810.82588 2062.99783 -5873.82371 302.35845 DYNA PROP> 21.19811 -3795.05801 2121.37054 15.76787 871.33950 DYNA INTERN> 670.37766 931.32599 0.00000 378.48973 285.10070 DYNA EXTERN> -1875.55839 -3727.09467 0.00000 -2536.46473 0.00000 DYNA PRESS> 0.00000 -580.89300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648200 UPDECI: Nonbond update at step 648220 UPDECI: Nonbond update at step 648240 UPDECI: Nonbond update at step 648260 UPDECI: Nonbond update at step 648280 DYNA> 648300 1296.60000 -3808.19696 2041.16601 -5849.36297 299.15872 DYNA PROP> 21.59767 -3788.96575 2101.57559 19.23121 1365.00151 DYNA INTERN> 649.73903 950.47055 0.00000 386.03513 307.97321 DYNA EXTERN> -1870.93432 -3739.23200 0.00000 -2533.41457 0.00000 DYNA PRESS> 0.00000 -910.00101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648300 UPDECI: Nonbond update at step 648320 UPDECI: Nonbond update at step 648340 UPDECI: Nonbond update at step 648360 UPDECI: Nonbond update at step 648380 DYNA> 648400 1296.80000 -3811.06849 2053.10849 -5864.17698 300.90904 DYNA PROP> 21.38231 -3789.12892 2111.82666 21.93957 2889.30156 DYNA INTERN> 676.44312 921.72710 0.00000 375.53477 325.42046 DYNA EXTERN> -1864.46239 -3758.35468 0.00000 -2540.48536 0.00000 DYNA PRESS> 0.00000 -1926.20104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 648400 1296.80000 -3811.06849 2053.10849 -5864.17698 300.90904 DYNA PROP> 21.38231 -3788.85965 2111.82666 22.20883 2889.30156 DYNA INTERN> 676.44312 921.72710 0.00000 375.53477 325.42046 DYNA EXTERN> -1864.46239 -3758.35468 0.00000 -2540.48536 0.00000 DYNA PRESS> 0.00000 -1926.20104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648400 UPDECI: Nonbond update at step 648420 UPDECI: Nonbond update at step 648440 UPDECI: Nonbond update at step 648460 UPDECI: Nonbond update at step 648480 DYNA> 648500 1297.00000 -3811.66220 2082.44045 -5894.10265 305.20801 DYNA PROP> 21.26721 -3789.27259 2140.53751 22.38961 2175.64327 DYNA INTERN> 644.61100 947.98016 0.00000 385.41515 272.45940 DYNA EXTERN> -1850.47517 -3758.09166 0.00000 -2536.00154 0.00000 DYNA PRESS> 0.00000 -1450.42885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648500 UPDECI: Nonbond update at step 648520 UPDECI: Nonbond update at step 648540 UPDECI: Nonbond update at step 648560 UPDECI: Nonbond update at step 648580 DYNA> 648600 1297.20000 -3806.96426 2047.68474 -5854.64899 300.11412 DYNA PROP> 21.67156 -3787.48502 2109.15528 19.47923 3444.66865 DYNA INTERN> 691.31255 929.63957 0.00000 388.56047 302.74546 DYNA EXTERN> -1916.43846 -3732.48077 0.00000 -2517.98780 0.00000 DYNA PRESS> 0.00000 -2296.44577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 648600 1297.20000 -3806.96426 2047.68474 -5854.64899 300.11412 DYNA PROP> 21.67156 -3784.31555 2109.15528 22.64871 3444.66865 DYNA INTERN> 691.31255 929.63957 0.00000 388.56047 302.74546 DYNA EXTERN> -1916.43846 -3732.48077 0.00000 -2517.98780 0.00000 DYNA PRESS> 0.00000 -2296.44577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648600 UPDECI: Nonbond update at step 648620 UPDECI: Nonbond update at step 648640 UPDECI: Nonbond update at step 648660 UPDECI: Nonbond update at step 648680 DYNA> 648700 1297.40000 -3806.45944 2033.42646 -5839.88590 298.02439 DYNA PROP> 21.98873 -3787.52342 2094.83565 18.93603 2471.30556 DYNA INTERN> 678.14463 917.94803 0.00000 384.21358 332.78825 DYNA EXTERN> -1899.32503 -3744.45883 0.00000 -2509.19654 0.00000 DYNA PRESS> 0.00000 -1647.53704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648700 UPDECI: Nonbond update at step 648720 UPDECI: Nonbond update at step 648740 UPDECI: Nonbond update at step 648760 UPDECI: Nonbond update at step 648780 DYNA> 648800 1297.60000 -3806.99246 2025.01629 -5832.00875 296.79177 DYNA PROP> 21.77599 -3787.75144 2086.45092 19.24102 1976.46752 DYNA INTERN> 685.56875 936.03225 0.00000 390.51935 303.52003 DYNA EXTERN> -1901.42336 -3734.95343 0.00000 -2511.27234 0.00000 DYNA PRESS> 0.00000 -1317.64502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 648800 1297.60000 -3806.99246 2025.01629 -5832.00875 296.79177 DYNA PROP> 21.77599 -3789.61447 2086.45092 17.37799 1976.46752 DYNA INTERN> 685.56875 936.03225 0.00000 390.51935 303.52003 DYNA EXTERN> -1901.42336 -3734.95343 0.00000 -2511.27234 0.00000 DYNA PRESS> 0.00000 -1317.64502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648800 UPDECI: Nonbond update at step 648820 UPDECI: Nonbond update at step 648840 UPDECI: Nonbond update at step 648860 UPDECI: Nonbond update at step 648880 DYNA> 648900 1297.80000 -3806.82094 2006.21639 -5813.03733 294.03641 DYNA PROP> 21.39295 -3787.05190 2066.37576 19.76904 2264.99891 DYNA INTERN> 667.86801 950.03928 0.00000 375.51734 316.43477 DYNA EXTERN> -1891.42546 -3722.51992 0.00000 -2508.95136 0.00000 DYNA PRESS> 0.00000 -1509.99927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 648900 UPDECI: Nonbond update at step 648920 UPDECI: Nonbond update at step 648940 UPDECI: Nonbond update at step 648960 UPDECI: Nonbond update at step 648980 DYNA> 649000 1298.00000 -3806.97827 2044.18893 -5851.16720 299.60177 DYNA PROP> 21.48744 -3786.74168 2104.31510 20.23659 1441.58165 DYNA INTERN> 680.01552 937.72404 0.00000 370.91756 286.56905 DYNA EXTERN> -1851.79343 -3775.47519 0.00000 -2499.12476 0.00000 DYNA PRESS> 0.00000 -961.05443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1298.00000 -3808.24410 2038.44623 -5846.69033 298.76010 AVER PROP> 21.54572 -3788.16731 2098.67876 20.07680 2101.80194 AVER INTERN> 674.80320 940.63612 0.00000 379.60525 305.80200 AVER EXTERN> -1878.81686 -3746.99632 0.00000 -2521.72373 0.00000 AVER PRESS> 0.00000 -1401.20129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1298.00000 1.34175 23.51251 24.19270 3.44606 FLUC PROP> 0.20428 0.90310 22.92543 1.10636 744.06315 FLUC INTERN> 16.84075 20.06399 0.00000 13.81511 11.16364 FLUC EXTERN> 22.94560 18.59315 0.00000 12.10264 0.00000 FLUC PRESS> 0.00000 496.04210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.48568239E-03 2.48568239E-03 E AT STEP 0 : -3789.4114 -3789.4114 CORR. COEFFICIENT : 0.79454947 0.79454947 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 649000 1298.00000 -3806.97827 2044.18893 -5851.16720 299.60177 DYNA PROP> 21.48744 -3788.02200 2104.31510 18.95627 1441.58165 DYNA INTERN> 680.01552 937.72404 0.00000 370.91756 286.56905 DYNA EXTERN> -1851.79343 -3775.47519 0.00000 -2499.12476 0.00000 DYNA PRESS> 0.00000 -961.05443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649000 UPDECI: Nonbond update at step 649020 UPDECI: Nonbond update at step 649040 UPDECI: Nonbond update at step 649060 UPDECI: Nonbond update at step 649080 DYNA> 649100 1298.20000 -3806.33806 2013.72781 -5820.06587 295.13730 DYNA PROP> 21.51362 -3786.54158 2074.62356 19.79648 2010.81545 DYNA INTERN> 662.16241 966.56049 0.00000 387.63627 310.57479 DYNA EXTERN> -1857.05866 -3795.68688 0.00000 -2494.25428 0.00000 DYNA PRESS> 0.00000 -1340.54364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649100 UPDECI: Nonbond update at step 649120 UPDECI: Nonbond update at step 649140 UPDECI: Nonbond update at step 649160 UPDECI: Nonbond update at step 649180 DYNA> 649200 1298.40000 -3806.65460 2021.70046 -5828.35507 296.30580 DYNA PROP> 21.82632 -3786.71418 2082.77124 19.94042 243.64426 DYNA INTERN> 694.60219 951.11509 0.00000 364.04948 287.63213 DYNA EXTERN> -1855.33120 -3765.06943 0.00000 -2505.35332 0.00000 DYNA PRESS> 0.00000 -162.42951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 649200 1298.40000 -3806.65460 2021.70046 -5828.35507 296.30580 DYNA PROP> 21.82632 -3785.71966 2082.77124 20.93494 243.64426 DYNA INTERN> 694.60219 951.11509 0.00000 364.04948 287.63213 DYNA EXTERN> -1855.33120 -3765.06943 0.00000 -2505.35332 0.00000 DYNA PRESS> 0.00000 -162.42951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649200 UPDECI: Nonbond update at step 649220 UPDECI: Nonbond update at step 649240 UPDECI: Nonbond update at step 649260 UPDECI: Nonbond update at step 649280 DYNA> 649300 1298.60000 -3806.97714 2068.71772 -5875.69486 303.19677 DYNA PROP> 21.49346 -3786.56513 2129.30970 20.41201 1468.74185 DYNA INTERN> 648.22063 935.47479 0.00000 375.49246 281.85343 DYNA EXTERN> -1872.46692 -3736.17443 0.00000 -2508.09482 0.00000 DYNA PRESS> 0.00000 -979.16124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649300 UPDECI: Nonbond update at step 649320 UPDECI: Nonbond update at step 649340 UPDECI: Nonbond update at step 649360 UPDECI: Nonbond update at step 649380 DYNA> 649400 1298.80000 -3808.17129 2043.60193 -5851.77322 299.51573 DYNA PROP> 21.27755 -3787.33993 2102.50945 20.83136 1684.00069 DYNA INTERN> 664.52947 930.86166 0.00000 376.96837 309.64431 DYNA EXTERN> -1865.75267 -3735.65979 0.00000 -2532.36456 0.00000 DYNA PRESS> 0.00000 -1122.66713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 649400 1298.80000 -3808.17129 2043.60193 -5851.77322 299.51573 DYNA PROP> 21.27755 -3790.66758 2102.50945 17.50371 1684.00069 DYNA INTERN> 664.52947 930.86166 0.00000 376.96837 309.64431 DYNA EXTERN> -1865.75267 -3735.65979 0.00000 -2532.36456 0.00000 DYNA PRESS> 0.00000 -1122.66713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649400 UPDECI: Nonbond update at step 649420 UPDECI: Nonbond update at step 649440 UPDECI: Nonbond update at step 649460 UPDECI: Nonbond update at step 649480 DYNA> 649500 1299.00000 -3807.94429 2027.14837 -5835.09266 297.10426 DYNA PROP> 21.50258 -3787.63780 2086.90505 20.30649 3765.09420 DYNA INTERN> 676.14915 959.49526 0.00000 357.32831 281.30882 DYNA EXTERN> -1873.48750 -3687.25543 0.00000 -2548.63127 0.00000 DYNA PRESS> 0.00000 -2510.06280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649500 UPDECI: Nonbond update at step 649520 UPDECI: Nonbond update at step 649540 UPDECI: Nonbond update at step 649560 UPDECI: Nonbond update at step 649580 DYNA> 649600 1299.20000 -3808.14433 2032.80170 -5840.94602 297.93282 DYNA PROP> 21.61973 -3788.37357 2092.79049 19.77076 2615.81897 DYNA INTERN> 690.98767 933.06945 0.00000 369.84183 286.73698 DYNA EXTERN> -1834.02709 -3734.07876 0.00000 -2553.47611 0.00000 DYNA PRESS> 0.00000 -1743.87931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 649600 1299.20000 -3808.14433 2032.80170 -5840.94602 297.93282 DYNA PROP> 21.61973 -3786.67473 2092.79049 21.46960 2615.81897 DYNA INTERN> 690.98767 933.06945 0.00000 369.84183 286.73698 DYNA EXTERN> -1834.02709 -3734.07876 0.00000 -2553.47611 0.00000 DYNA PRESS> 0.00000 -1743.87931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649600 UPDECI: Nonbond update at step 649620 UPDECI: Nonbond update at step 649640 UPDECI: Nonbond update at step 649660 UPDECI: Nonbond update at step 649680 DYNA> 649700 1299.40000 -3807.83078 1995.32865 -5803.15943 292.44067 DYNA PROP> 21.81141 -3789.28264 2055.74860 18.54813 1951.30696 DYNA INTERN> 721.42922 921.83971 0.00000 377.78301 287.81375 DYNA EXTERN> -1844.34776 -3708.21083 0.00000 -2559.46652 0.00000 DYNA PRESS> 0.00000 -1300.87130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649700 UPDECI: Nonbond update at step 649720 UPDECI: Nonbond update at step 649740 UPDECI: Nonbond update at step 649760 UPDECI: Nonbond update at step 649780 DYNA> 649800 1299.60000 -3810.36669 2052.75805 -5863.12474 300.85768 DYNA PROP> 21.07597 -3788.68935 2110.53978 21.67734 1565.71834 DYNA INTERN> 657.64387 948.35176 0.00000 358.60107 296.51061 DYNA EXTERN> -1834.63823 -3732.97955 0.00000 -2556.61427 0.00000 DYNA PRESS> 0.00000 -1043.81222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 649800 1299.60000 -3810.36669 2052.75805 -5863.12474 300.85768 DYNA PROP> 21.07597 -3798.94464 2110.53978 11.42204 1565.71834 DYNA INTERN> 657.64387 948.35176 0.00000 358.60107 296.51061 DYNA EXTERN> -1834.63823 -3732.97955 0.00000 -2556.61427 0.00000 DYNA PRESS> 0.00000 -1043.81222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649800 UPDECI: Nonbond update at step 649820 UPDECI: Nonbond update at step 649840 UPDECI: Nonbond update at step 649860 UPDECI: Nonbond update at step 649880 DYNA> 649900 1299.80000 -3805.49453 1990.48931 -5795.98384 291.73141 DYNA PROP> 21.65181 -3787.67117 2051.59125 17.82336 1213.67939 DYNA INTERN> 692.91222 936.39574 0.00000 358.19049 341.52141 DYNA EXTERN> -1853.01951 -3734.08148 0.00000 -2537.90270 0.00000 DYNA PRESS> 0.00000 -809.11959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 649900 UPDECI: Nonbond update at step 649920 UPDECI: Nonbond update at step 649940 UPDECI: Nonbond update at step 649960 UPDECI: Nonbond update at step 649980 DYNA> 650000 1300.00000 -3807.18870 2024.03325 -5831.22195 296.64770 DYNA PROP> 21.38246 -3786.92921 2083.57762 20.25949 1028.28983 DYNA INTERN> 675.98819 961.24344 0.00000 364.73502 287.32226 DYNA EXTERN> -1862.97312 -3729.06080 0.00000 -2528.47695 0.00000 DYNA PRESS> 0.00000 -685.52656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1300.00000 -3807.48092 2035.33743 -5842.81835 298.30447 AVER PROP> 21.53412 -3787.47934 2095.33936 20.00158 2130.77811 AVER INTERN> 685.11126 934.09615 0.00000 374.73951 297.91645 AVER EXTERN> -1859.32637 -3743.78395 0.00000 -2531.57142 0.00000 AVER PRESS> 0.00000 -1420.51874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1300.00000 1.31592 24.22111 24.88314 3.54991 FLUC PROP> 0.23082 0.85733 23.63062 1.21016 754.32599 FLUC INTERN> 17.31695 20.26940 0.00000 13.25395 12.58271 FLUC EXTERN> 23.67360 24.53465 0.00000 21.55532 0.00000 FLUC PRESS> 0.00000 502.88399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.80081102E-03 -1.80081102E-03 E AT STEP 0 : -3786.5780 -3786.5780 CORR. COEFFICIENT : -0.60635964 -0.60635964 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 650000 1300.00000 -3807.18870 2024.03325 -5831.22195 296.64770 DYNA PROP> 21.38246 -3786.40313 2083.57762 20.78557 1028.28983 DYNA INTERN> 675.98819 961.24344 0.00000 364.73502 287.32226 DYNA EXTERN> -1862.97312 -3729.06080 0.00000 -2528.47695 0.00000 DYNA PRESS> 0.00000 -685.52656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650000 UPDECI: Nonbond update at step 650020 UPDECI: Nonbond update at step 650040 UPDECI: Nonbond update at step 650060 UPDECI: Nonbond update at step 650080 DYNA> 650100 1300.20000 -3807.44869 2052.59892 -5860.04761 300.83436 DYNA PROP> 21.44829 -3786.76401 2112.08607 20.68468 1069.11118 DYNA INTERN> 671.56192 937.56574 0.00000 368.11535 283.78221 DYNA EXTERN> -1842.50303 -3743.56199 0.00000 -2535.00781 0.00000 DYNA PRESS> 0.00000 -712.74079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650100 UPDECI: Nonbond update at step 650120 UPDECI: Nonbond update at step 650140 UPDECI: Nonbond update at step 650160 UPDECI: Nonbond update at step 650180 DYNA> 650200 1300.40000 -3806.01305 2005.36407 -5811.37713 293.91149 DYNA PROP> 21.70743 -3787.20299 2067.04773 18.81007 1244.73716 DYNA INTERN> 673.28685 961.83449 0.00000 356.85629 292.54635 DYNA EXTERN> -1808.00398 -3768.84840 0.00000 -2519.04873 0.00000 DYNA PRESS> 0.00000 -829.82477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 650200 1300.40000 -3806.01305 2005.36407 -5811.37713 293.91149 DYNA PROP> 21.70743 -3788.85415 2067.04773 17.15891 1244.73716 DYNA INTERN> 673.28685 961.83449 0.00000 356.85629 292.54635 DYNA EXTERN> -1808.00398 -3768.84840 0.00000 -2519.04873 0.00000 DYNA PRESS> 0.00000 -829.82477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650200 UPDECI: Nonbond update at step 650220 UPDECI: Nonbond update at step 650240 UPDECI: Nonbond update at step 650260 UPDECI: Nonbond update at step 650280 DYNA> 650300 1300.60000 -3808.25325 2046.97714 -5855.23039 300.01041 DYNA PROP> 21.33862 -3786.80392 2105.86492 21.44933 2318.10538 DYNA INTERN> 697.57621 936.56291 0.00000 383.45826 297.45243 DYNA EXTERN> -1867.48454 -3780.84523 0.00000 -2521.95043 0.00000 DYNA PRESS> 0.00000 -1545.40359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650300 UPDECI: Nonbond update at step 650320 UPDECI: Nonbond update at step 650340 UPDECI: Nonbond update at step 650360 UPDECI: Nonbond update at step 650380 DYNA> 650400 1300.80000 -3807.27901 2053.97642 -5861.25542 301.03625 DYNA PROP> 21.59600 -3786.78311 2113.73304 20.49589 2376.12289 DYNA INTERN> 676.74936 908.70521 0.00000 377.21110 291.74723 DYNA EXTERN> -1844.82373 -3741.17167 0.00000 -2529.67292 0.00000 DYNA PRESS> 0.00000 -1584.08193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 650400 1300.80000 -3807.27901 2053.97642 -5861.25542 301.03625 DYNA PROP> 21.59600 -3785.99309 2113.73304 21.28592 2376.12289 DYNA INTERN> 676.74936 908.70521 0.00000 377.21110 291.74723 DYNA EXTERN> -1844.82373 -3741.17167 0.00000 -2529.67292 0.00000 DYNA PRESS> 0.00000 -1584.08193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650400 UPDECI: Nonbond update at step 650420 UPDECI: Nonbond update at step 650440 UPDECI: Nonbond update at step 650460 UPDECI: Nonbond update at step 650480 DYNA> 650500 1301.00000 -3806.83460 2015.75369 -5822.58829 295.43422 DYNA PROP> 21.70432 -3788.05283 2076.93172 18.78176 2392.77101 DYNA INTERN> 669.34233 971.05896 0.00000 395.21728 295.56985 DYNA EXTERN> -1841.49961 -3769.54035 0.00000 -2542.73673 0.00000 DYNA PRESS> 0.00000 -1595.18068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650500 UPDECI: Nonbond update at step 650520 UPDECI: Nonbond update at step 650540 UPDECI: Nonbond update at step 650560 UPDECI: Nonbond update at step 650580 DYNA> 650600 1301.20000 -3805.54283 2011.32331 -5816.86614 294.78489 DYNA PROP> 21.91652 -3787.52624 2073.41400 18.01659 2060.88213 DYNA INTERN> 695.18301 942.17721 0.00000 375.56057 311.66888 DYNA EXTERN> -1863.12535 -3729.37391 0.00000 -2548.95655 0.00000 DYNA PRESS> 0.00000 -1373.92142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 650600 1301.20000 -3805.54283 2011.32331 -5816.86614 294.78489 DYNA PROP> 21.91652 -3785.39722 2073.41400 20.14562 2060.88213 DYNA INTERN> 695.18301 942.17721 0.00000 375.56057 311.66888 DYNA EXTERN> -1863.12535 -3729.37391 0.00000 -2548.95655 0.00000 DYNA PRESS> 0.00000 -1373.92142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650600 UPDECI: Nonbond update at step 650620 UPDECI: Nonbond update at step 650640 UPDECI: Nonbond update at step 650660 UPDECI: Nonbond update at step 650680 DYNA> 650700 1301.40000 -3803.72970 1990.30359 -5794.03329 291.70419 DYNA PROP> 22.04853 -3786.34608 2052.89149 17.38361 292.83532 DYNA INTERN> 693.30754 975.50611 0.00000 396.61734 290.68375 DYNA EXTERN> -1875.70234 -3738.49109 0.00000 -2535.95460 0.00000 DYNA PRESS> 0.00000 -195.22355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650700 UPDECI: Nonbond update at step 650720 UPDECI: Nonbond update at step 650740 UPDECI: Nonbond update at step 650760 UPDECI: Nonbond update at step 650780 DYNA> 650800 1301.60000 -3804.83255 2067.24332 -5872.07587 302.98068 DYNA PROP> 21.62721 -3786.03867 2128.02725 18.79388 3555.80176 DYNA INTERN> 697.46470 921.46935 0.00000 375.01727 311.00393 DYNA EXTERN> -1876.98473 -3775.16350 0.00000 -2524.88289 0.00000 DYNA PRESS> 0.00000 -2370.53451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 650800 1301.60000 -3804.83255 2067.24332 -5872.07587 302.98068 DYNA PROP> 21.62721 -3784.48944 2128.02725 20.34311 3555.80176 DYNA INTERN> 697.46470 921.46935 0.00000 375.01727 311.00393 DYNA EXTERN> -1876.98473 -3775.16350 0.00000 -2524.88289 0.00000 DYNA PRESS> 0.00000 -2370.53451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650800 UPDECI: Nonbond update at step 650820 UPDECI: Nonbond update at step 650840 UPDECI: Nonbond update at step 650860 UPDECI: Nonbond update at step 650880 DYNA> 650900 1301.80000 -3805.11517 2045.98347 -5851.09864 299.86478 DYNA PROP> 21.67277 -3785.73561 2106.61070 19.37957 2694.47153 DYNA INTERN> 689.90900 936.39420 0.00000 381.45299 310.05361 DYNA EXTERN> -1892.76840 -3754.86673 0.00000 -2521.27331 0.00000 DYNA PRESS> 0.00000 -1796.31435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 650900 UPDECI: Nonbond update at step 650920 UPDECI: Nonbond update at step 650940 UPDECI: Nonbond update at step 650960 UPDECI: Nonbond update at step 650980 DYNA> 651000 1302.00000 -3807.13130 2057.91930 -5865.05060 301.61413 DYNA PROP> 21.20777 -3785.58095 2116.54649 21.55034 1825.03724 DYNA INTERN> 665.04237 943.83015 0.00000 389.05385 288.52908 DYNA EXTERN> -1875.64846 -3756.78030 0.00000 -2519.07727 0.00000 DYNA PRESS> 0.00000 -1216.69149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1302.00000 -3806.69005 2034.53860 -5841.22865 298.18739 AVER PROP> 21.55037 -3786.67816 2094.57955 20.01190 2082.82633 AVER INTERN> 683.54744 937.04567 0.00000 383.58539 298.83802 AVER EXTERN> -1862.06817 -3752.23864 0.00000 -2529.93837 0.00000 AVER PRESS> 0.00000 -1388.55089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1302.00000 1.32443 23.55445 24.11875 3.45220 FLUC PROP> 0.21555 0.79697 22.92526 1.16780 770.56558 FLUC INTERN> 17.41212 20.88565 0.00000 11.77799 11.94565 FLUC EXTERN> 22.59721 17.71897 0.00000 11.00545 0.00000 FLUC PRESS> 0.00000 513.71039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.75170942E-03 1.75170942E-03 E AT STEP 0 : -3787.5549 -3787.5549 CORR. COEFFICIENT : 0.63449284 0.63449284 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 651000 1302.00000 -3807.13130 2057.91930 -5865.05060 301.61413 DYNA PROP> 21.20777 -3792.77687 2116.54649 14.35443 1825.03724 DYNA INTERN> 665.04237 943.83015 0.00000 389.05385 288.52908 DYNA EXTERN> -1875.64846 -3756.78030 0.00000 -2519.07727 0.00000 DYNA PRESS> 0.00000 -1216.69149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651000 UPDECI: Nonbond update at step 651020 UPDECI: Nonbond update at step 651040 UPDECI: Nonbond update at step 651060 UPDECI: Nonbond update at step 651080 DYNA> 651100 1302.20000 -3805.52397 2013.96207 -5819.48604 295.17164 DYNA PROP> 21.77718 -3786.37978 2075.14754 19.14419 1316.29124 DYNA INTERN> 696.04607 924.44986 0.00000 390.95065 307.75361 DYNA EXTERN> -1873.35970 -3739.72622 0.00000 -2525.60032 0.00000 DYNA PRESS> 0.00000 -877.52750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651100 UPDECI: Nonbond update at step 651120 UPDECI: Nonbond update at step 651140 UPDECI: Nonbond update at step 651160 UPDECI: Nonbond update at step 651180 DYNA> 651200 1302.40000 -3807.37562 2013.27979 -5820.65542 295.07164 DYNA PROP> 21.60846 -3787.22006 2073.25336 20.15556 2086.98415 DYNA INTERN> 682.79697 931.64665 0.00000 389.37832 317.83696 DYNA EXTERN> -1887.78347 -3716.14228 0.00000 -2538.38858 0.00000 DYNA PRESS> 0.00000 -1391.32277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 651200 1302.40000 -3807.37562 2013.27979 -5820.65542 295.07164 DYNA PROP> 21.60846 -3784.40998 2073.25336 22.96564 2086.98415 DYNA INTERN> 682.79697 931.64665 0.00000 389.37832 317.83696 DYNA EXTERN> -1887.78347 -3716.14228 0.00000 -2538.38858 0.00000 DYNA PRESS> 0.00000 -1391.32277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651200 UPDECI: Nonbond update at step 651220 UPDECI: Nonbond update at step 651240 UPDECI: Nonbond update at step 651260 UPDECI: Nonbond update at step 651280 DYNA> 651300 1302.60000 -3809.21844 2044.31680 -5853.53524 299.62051 DYNA PROP> 21.17904 -3787.38466 2102.47724 21.83379 2682.61609 DYNA INTERN> 685.77090 935.61576 0.00000 379.00731 288.74172 DYNA EXTERN> -1883.27361 -3705.67759 0.00000 -2553.71972 0.00000 DYNA PRESS> 0.00000 -1788.41073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651300 UPDECI: Nonbond update at step 651320 UPDECI: Nonbond update at step 651340 UPDECI: Nonbond update at step 651360 UPDECI: Nonbond update at step 651380 DYNA> 651400 1302.80000 -3805.52032 2015.82285 -5821.34317 295.44436 DYNA PROP> 21.83429 -3787.91781 2078.60896 17.60252 3088.89784 DYNA INTERN> 685.86910 983.09888 0.00000 378.21006 293.12204 DYNA EXTERN> -1860.97596 -3746.11328 0.00000 -2554.55401 0.00000 DYNA PRESS> 0.00000 -2059.26523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 651400 1302.80000 -3805.52032 2015.82285 -5821.34317 295.44436 DYNA PROP> 21.83429 -3780.92632 2078.60896 24.59400 3088.89784 DYNA INTERN> 685.86910 983.09888 0.00000 378.21006 293.12204 DYNA EXTERN> -1860.97596 -3746.11328 0.00000 -2554.55401 0.00000 DYNA PRESS> 0.00000 -2059.26523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651400 UPDECI: Nonbond update at step 651420 UPDECI: Nonbond update at step 651440 UPDECI: Nonbond update at step 651460 UPDECI: Nonbond update at step 651480 DYNA> 651500 1303.00000 -3807.10288 2036.97277 -5844.07565 298.54415 DYNA PROP> 21.64673 -3787.42528 2097.56150 19.67760 3031.84766 DYNA INTERN> 695.81465 921.59039 0.00000 382.87522 300.89141 DYNA EXTERN> -1876.45589 -3738.26256 0.00000 -2530.52887 0.00000 DYNA PRESS> 0.00000 -2021.23177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651500 UPDECI: Nonbond update at step 651520 UPDECI: Nonbond update at step 651540 UPDECI: Nonbond update at step 651560 UPDECI: Nonbond update at step 651580 DYNA> 651600 1303.20000 -3806.56293 2037.06431 -5843.62723 298.55756 DYNA PROP> 21.29820 -3785.59801 2096.44910 20.96492 2329.81164 DYNA INTERN> 680.41106 921.61967 0.00000 412.53818 279.67236 DYNA EXTERN> -1867.68914 -3756.74719 0.00000 -2513.43217 0.00000 DYNA PRESS> 0.00000 -1553.20776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 651600 1303.20000 -3806.56293 2037.06431 -5843.62723 298.55756 DYNA PROP> 21.29820 -3788.02237 2096.44910 18.54056 2329.81164 DYNA INTERN> 680.41106 921.61967 0.00000 412.53818 279.67236 DYNA EXTERN> -1867.68914 -3756.74719 0.00000 -2513.43217 0.00000 DYNA PRESS> 0.00000 -1553.20776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651600 UPDECI: Nonbond update at step 651620 UPDECI: Nonbond update at step 651640 UPDECI: Nonbond update at step 651660 UPDECI: Nonbond update at step 651680 DYNA> 651700 1303.40000 -3805.16960 2019.65499 -5824.82459 296.00601 DYNA PROP> 21.44218 -3785.47145 2080.44674 19.69816 2158.63446 DYNA INTERN> 670.74154 917.97643 0.00000 391.87770 311.20296 DYNA EXTERN> -1866.43236 -3745.20876 0.00000 -2504.98209 0.00000 DYNA PRESS> 0.00000 -1439.08964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651700 UPDECI: Nonbond update at step 651720 UPDECI: Nonbond update at step 651740 UPDECI: Nonbond update at step 651760 UPDECI: Nonbond update at step 651780 DYNA> 651800 1303.60000 -3807.96756 2084.12555 -5892.09311 305.45498 DYNA PROP> 21.19921 -3785.08518 2142.22554 22.88239 1946.95174 DYNA INTERN> 670.77566 949.89547 0.00000 383.53246 272.86210 DYNA EXTERN> -1912.80373 -3752.43101 0.00000 -2503.92407 0.00000 DYNA PRESS> 0.00000 -1297.96783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 651800 1303.60000 -3807.96756 2084.12555 -5892.09311 305.45498 DYNA PROP> 21.19921 -3787.06922 2142.22554 20.89834 1946.95174 DYNA INTERN> 670.77566 949.89547 0.00000 383.53246 272.86210 DYNA EXTERN> -1912.80373 -3752.43101 0.00000 -2503.92407 0.00000 DYNA PRESS> 0.00000 -1297.96783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651800 UPDECI: Nonbond update at step 651820 UPDECI: Nonbond update at step 651840 UPDECI: Nonbond update at step 651860 UPDECI: Nonbond update at step 651880 DYNA> 651900 1303.80000 -3806.90600 2051.23303 -5858.13903 300.63417 DYNA PROP> 21.62727 -3785.34664 2110.57906 21.55935 1798.48559 DYNA INTERN> 700.60845 907.23210 0.00000 399.79022 294.38837 DYNA EXTERN> -1889.69695 -3770.81726 0.00000 -2499.64394 0.00000 DYNA PRESS> 0.00000 -1198.99039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 651900 UPDECI: Nonbond update at step 651920 UPDECI: Nonbond update at step 651940 UPDECI: Nonbond update at step 651960 UPDECI: Nonbond update at step 651980 DYNA> 652000 1304.00000 -3804.28524 2002.86191 -5807.14715 293.54477 DYNA PROP> 21.87723 -3785.43178 2064.06661 18.85346 1156.86933 DYNA INTERN> 685.77773 954.20318 0.00000 395.86855 282.21411 DYNA EXTERN> -1880.10935 -3724.70954 0.00000 -2520.39183 0.00000 DYNA PRESS> 0.00000 -771.24622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1304.00000 -3806.42290 2039.42846 -5845.85136 298.90406 AVER PROP> 21.56710 -3786.34157 2099.67785 20.08134 2067.67591 AVER INTERN> 681.54857 936.89264 0.00000 385.07331 297.40063 AVER EXTERN> -1878.58499 -3743.65609 0.00000 -2524.52542 0.00000 AVER PRESS> 0.00000 -1378.45060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1304.00000 1.34101 25.36591 25.99863 3.71769 FLUC PROP> 0.21853 0.84879 24.74949 1.16759 666.83913 FLUC INTERN> 18.01761 22.75172 0.00000 14.30712 11.92402 FLUC EXTERN> 17.45147 21.46294 0.00000 17.16184 0.00000 FLUC PRESS> 0.00000 444.55942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.83165753E-03 1.83165753E-03 E AT STEP 0 : -3787.2583 -3787.2583 CORR. COEFFICIENT : 0.62294668 0.62294668 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 652000 1304.00000 -3804.28524 2002.86191 -5807.14715 293.54477 DYNA PROP> 21.87723 -3789.02607 2064.06661 15.25917 1156.86933 DYNA INTERN> 685.77773 954.20318 0.00000 395.86855 282.21411 DYNA EXTERN> -1880.10935 -3724.70954 0.00000 -2520.39183 0.00000 DYNA PRESS> 0.00000 -771.24622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652000 UPDECI: Nonbond update at step 652020 UPDECI: Nonbond update at step 652040 UPDECI: Nonbond update at step 652060 UPDECI: Nonbond update at step 652080 DYNA> 652100 1304.20000 -3805.98286 2031.88975 -5837.87261 297.79916 DYNA PROP> 21.55992 -3784.88834 2091.51427 21.09452 2968.34313 DYNA INTERN> 683.55309 926.83075 0.00000 418.17536 291.58254 DYNA EXTERN> -1884.54412 -3743.68988 0.00000 -2529.78035 0.00000 DYNA PRESS> 0.00000 -1978.89542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652100 UPDECI: Nonbond update at step 652120 UPDECI: Nonbond update at step 652140 UPDECI: Nonbond update at step 652160 UPDECI: Nonbond update at step 652180 DYNA> 652200 1304.40000 -3804.98357 2012.32722 -5817.31079 294.93203 DYNA PROP> 21.60222 -3784.64708 2072.42382 20.33649 1365.38110 DYNA INTERN> 676.94001 966.09372 0.00000 381.50275 298.83727 DYNA EXTERN> -1851.25725 -3771.98655 0.00000 -2517.44075 0.00000 DYNA PRESS> 0.00000 -910.25406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 652200 1304.40000 -3804.98357 2012.32722 -5817.31079 294.93203 DYNA PROP> 21.60222 -3785.00272 2072.42382 19.98085 1365.38110 DYNA INTERN> 676.94001 966.09372 0.00000 381.50275 298.83727 DYNA EXTERN> -1851.25725 -3771.98655 0.00000 -2517.44075 0.00000 DYNA PRESS> 0.00000 -910.25406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652200 UPDECI: Nonbond update at step 652220 UPDECI: Nonbond update at step 652240 UPDECI: Nonbond update at step 652260 UPDECI: Nonbond update at step 652280 DYNA> 652300 1304.60000 -3807.16881 2100.91517 -5908.08399 307.91572 DYNA PROP> 21.41874 -3785.27245 2159.74632 21.89637 1619.63442 DYNA INTERN> 670.22243 911.30431 0.00000 365.14773 300.83451 DYNA EXTERN> -1861.06598 -3764.45311 0.00000 -2530.07388 0.00000 DYNA PRESS> 0.00000 -1079.75628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652300 UPDECI: Nonbond update at step 652320 UPDECI: Nonbond update at step 652340 UPDECI: Nonbond update at step 652360 UPDECI: Nonbond update at step 652380 DYNA> 652400 1304.80000 -3805.19551 2037.59203 -5842.78754 298.63491 DYNA PROP> 21.54169 -3785.31075 2097.72100 19.88476 2536.25799 DYNA INTERN> 672.88388 956.99884 0.00000 401.21727 281.88685 DYNA EXTERN> -1863.65424 -3756.92022 0.00000 -2535.19992 0.00000 DYNA PRESS> 0.00000 -1690.83866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 652400 1304.80000 -3805.19551 2037.59203 -5842.78754 298.63491 DYNA PROP> 21.54169 -3784.37489 2097.72100 20.82062 2536.25799 DYNA INTERN> 672.88388 956.99884 0.00000 401.21727 281.88685 DYNA EXTERN> -1863.65424 -3756.92022 0.00000 -2535.19992 0.00000 DYNA PRESS> 0.00000 -1690.83866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652400 UPDECI: Nonbond update at step 652420 UPDECI: Nonbond update at step 652440 UPDECI: Nonbond update at step 652460 UPDECI: Nonbond update at step 652480 DYNA> 652500 1305.00000 -3804.25374 2049.35071 -5853.60445 300.35829 DYNA PROP> 21.63833 -3785.55548 2109.91926 18.69826 1541.03669 DYNA INTERN> 681.54698 903.94357 0.00000 385.92100 299.20970 DYNA EXTERN> -1852.77953 -3742.89660 0.00000 -2528.54958 0.00000 DYNA PRESS> 0.00000 -1027.35780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652500 UPDECI: Nonbond update at step 652520 UPDECI: Nonbond update at step 652540 UPDECI: Nonbond update at step 652560 UPDECI: Nonbond update at step 652580 DYNA> 652600 1305.20000 -3805.01495 2052.72684 -5857.74179 300.85310 DYNA PROP> 21.65642 -3785.87898 2112.80580 19.13597 2119.23679 DYNA INTERN> 681.03203 954.13825 0.00000 361.47581 299.17837 DYNA EXTERN> -1857.71162 -3763.26775 0.00000 -2532.58689 0.00000 DYNA PRESS> 0.00000 -1412.82453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 652600 1305.20000 -3805.01495 2052.72684 -5857.74179 300.85310 DYNA PROP> 21.65642 -3784.19994 2112.80580 20.81501 2119.23679 DYNA INTERN> 681.03203 954.13825 0.00000 361.47581 299.17837 DYNA EXTERN> -1857.71162 -3763.26775 0.00000 -2532.58689 0.00000 DYNA PRESS> 0.00000 -1412.82453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652600 UPDECI: Nonbond update at step 652620 UPDECI: Nonbond update at step 652640 UPDECI: Nonbond update at step 652660 UPDECI: Nonbond update at step 652680 DYNA> 652700 1305.40000 -3804.69136 2026.01403 -5830.70539 296.93800 DYNA PROP> 21.64051 -3785.94597 2086.19906 18.74539 2248.77543 DYNA INTERN> 675.58897 938.70071 0.00000 363.45187 305.62903 DYNA EXTERN> -1842.22982 -3737.23169 0.00000 -2534.61446 0.00000 DYNA PRESS> 0.00000 -1499.18362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652700 UPDECI: Nonbond update at step 652720 UPDECI: Nonbond update at step 652740 UPDECI: Nonbond update at step 652760 UPDECI: Nonbond update at step 652780 DYNA> 652800 1305.60000 -3805.05298 2031.81062 -5836.86360 297.78757 DYNA PROP> 21.49349 -3785.83707 2091.69099 19.21591 2688.85501 DYNA INTERN> 692.87273 933.37092 0.00000 363.07626 300.75232 DYNA EXTERN> -1861.43790 -3733.81744 0.00000 -2531.68050 0.00000 DYNA PRESS> 0.00000 -1792.57001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 652800 1305.60000 -3805.05298 2031.81062 -5836.86360 297.78757 DYNA PROP> 21.49349 -3780.02920 2091.69099 25.02378 2688.85501 DYNA INTERN> 692.87273 933.37092 0.00000 363.07626 300.75232 DYNA EXTERN> -1861.43790 -3733.81744 0.00000 -2531.68050 0.00000 DYNA PRESS> 0.00000 -1792.57001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652800 UPDECI: Nonbond update at step 652820 UPDECI: Nonbond update at step 652840 UPDECI: Nonbond update at step 652860 UPDECI: Nonbond update at step 652880 DYNA> 652900 1305.80000 -3804.37740 1991.95213 -5796.32953 291.94580 DYNA PROP> 21.54404 -3785.81484 2051.96749 18.56256 1300.34610 DYNA INTERN> 673.23446 919.26415 0.00000 395.06667 317.30563 DYNA EXTERN> -1857.59862 -3699.15452 0.00000 -2544.44730 0.00000 DYNA PRESS> 0.00000 -866.89740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 652900 UPDECI: Nonbond update at step 652920 UPDECI: Nonbond update at step 652940 UPDECI: Nonbond update at step 652960 UPDECI: Nonbond update at step 652980 DYNA> 653000 1306.00000 -3805.43736 2047.00273 -5852.44009 300.01416 DYNA PROP> 21.26329 -3785.84030 2106.16915 19.59706 3290.55596 DYNA INTERN> 662.31150 960.49802 0.00000 380.45580 302.20584 DYNA EXTERN> -1851.03228 -3751.47658 0.00000 -2555.40238 0.00000 DYNA PRESS> 0.00000 -2193.70397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1306.00000 -3805.29469 2038.65850 -5843.95319 298.79121 AVER PROP> 21.53258 -3785.35931 2098.45848 19.93538 2077.07737 AVER INTERN> 677.24735 939.84280 0.00000 378.16471 299.23421 AVER EXTERN> -1865.86884 -3739.68500 0.00000 -2532.88843 0.00000 AVER PRESS> 0.00000 -1384.71824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1306.00000 1.19332 25.79811 26.51283 3.78104 FLUC PROP> 0.24554 0.46086 25.16530 1.26666 654.22625 FLUC INTERN> 18.50957 21.21442 0.00000 13.67531 12.75219 FLUC EXTERN> 18.31392 19.02244 0.00000 8.55656 0.00000 FLUC PRESS> 0.00000 436.15083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18016747E-03 -1.18016747E-03 E AT STEP 0 : -3784.7686 -3784.7686 CORR. COEFFICIENT : -0.73924405 -0.73924405 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 653000 1306.00000 -3805.43736 2047.00273 -5852.44009 300.01416 DYNA PROP> 21.26329 -3787.89072 2106.16915 17.54663 3290.55596 DYNA INTERN> 662.31150 960.49802 0.00000 380.45580 302.20584 DYNA EXTERN> -1851.03228 -3751.47658 0.00000 -2555.40238 0.00000 DYNA PRESS> 0.00000 -2193.70397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653000 UPDECI: Nonbond update at step 653020 UPDECI: Nonbond update at step 653040 UPDECI: Nonbond update at step 653060 UPDECI: Nonbond update at step 653080 DYNA> 653100 1306.20000 -3804.60188 2032.32380 -5836.92568 297.86278 DYNA PROP> 21.69485 -3785.99134 2092.46951 18.61054 1297.27537 DYNA INTERN> 683.47167 915.51328 0.00000 363.60001 297.92980 DYNA EXTERN> -1842.99615 -3694.41100 0.00000 -2560.03329 0.00000 DYNA PRESS> 0.00000 -864.85025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653100 UPDECI: Nonbond update at step 653120 UPDECI: Nonbond update at step 653140 UPDECI: Nonbond update at step 653160 UPDECI: Nonbond update at step 653180 DYNA> 653200 1306.40000 -3805.32177 2015.58571 -5820.90748 295.40960 DYNA PROP> 21.45854 -3785.80803 2075.19549 19.51375 1968.46149 DYNA INTERN> 679.66740 903.26858 0.00000 392.74696 312.27376 DYNA EXTERN> -1829.24201 -3734.29703 0.00000 -2545.32514 0.00000 DYNA PRESS> 0.00000 -1312.30766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 653200 1306.40000 -3805.32177 2015.58571 -5820.90748 295.40960 DYNA PROP> 21.45854 -3792.50328 2075.19549 12.81849 1968.46149 DYNA INTERN> 679.66740 903.26858 0.00000 392.74696 312.27376 DYNA EXTERN> -1829.24201 -3734.29703 0.00000 -2545.32514 0.00000 DYNA PRESS> 0.00000 -1312.30766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653200 UPDECI: Nonbond update at step 653220 UPDECI: Nonbond update at step 653240 UPDECI: Nonbond update at step 653260 UPDECI: Nonbond update at step 653280 DYNA> 653300 1306.60000 -3805.32944 2068.65210 -5873.98154 303.18715 DYNA PROP> 21.27953 -3785.49948 2127.77108 19.82996 3462.40051 DYNA INTERN> 648.55645 934.84035 0.00000 356.37587 309.65611 DYNA EXTERN> -1861.21412 -3713.42060 0.00000 -2548.77560 0.00000 DYNA PRESS> 0.00000 -2308.26700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653300 UPDECI: Nonbond update at step 653320 UPDECI: Nonbond update at step 653340 UPDECI: Nonbond update at step 653360 UPDECI: Nonbond update at step 653380 DYNA> 653400 1306.80000 -3802.93552 2007.95824 -5810.89376 294.29170 DYNA PROP> 21.51599 -3784.97186 2067.91660 17.96366 1714.63422 DYNA INTERN> 660.25331 951.54543 0.00000 384.85173 323.31869 DYNA EXTERN> -1843.54998 -3746.26789 0.00000 -2541.04505 0.00000 DYNA PRESS> 0.00000 -1143.08948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 653400 1306.80000 -3802.93552 2007.95824 -5810.89376 294.29170 DYNA PROP> 21.51599 -3785.59534 2067.91660 17.34018 1714.63422 DYNA INTERN> 660.25331 951.54543 0.00000 384.85173 323.31869 DYNA EXTERN> -1843.54998 -3746.26789 0.00000 -2541.04505 0.00000 DYNA PRESS> 0.00000 -1143.08948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653400 UPDECI: Nonbond update at step 653420 UPDECI: Nonbond update at step 653440 UPDECI: Nonbond update at step 653460 UPDECI: Nonbond update at step 653480 DYNA> 653500 1307.00000 -3804.43962 2037.09666 -5841.53627 298.56230 DYNA PROP> 21.20271 -3784.41334 2095.11483 20.02627 1624.42874 DYNA INTERN> 665.83887 921.65134 0.00000 384.71265 299.89019 DYNA EXTERN> -1826.13040 -3739.27542 0.00000 -2548.22350 0.00000 DYNA PRESS> 0.00000 -1082.95249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653500 UPDECI: Nonbond update at step 653520 UPDECI: Nonbond update at step 653540 UPDECI: Nonbond update at step 653560 UPDECI: Nonbond update at step 653580 DYNA> 653600 1307.20000 -3803.41357 2022.58027 -5825.99385 296.43474 DYNA PROP> 21.33618 -3784.40250 2081.70297 19.01107 2169.80018 DYNA INTERN> 694.50997 940.60086 0.00000 374.58129 297.35401 DYNA EXTERN> -1855.38188 -3737.42691 0.00000 -2540.23118 0.00000 DYNA PRESS> 0.00000 -1446.53345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 653600 1307.20000 -3803.41357 2022.58027 -5825.99385 296.43474 DYNA PROP> 21.33618 -3790.48441 2081.70297 12.92917 2169.80018 DYNA INTERN> 694.50997 940.60086 0.00000 374.58129 297.35401 DYNA EXTERN> -1855.38188 -3737.42691 0.00000 -2540.23118 0.00000 DYNA PRESS> 0.00000 -1446.53345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653600 UPDECI: Nonbond update at step 653620 UPDECI: Nonbond update at step 653640 UPDECI: Nonbond update at step 653660 UPDECI: Nonbond update at step 653680 DYNA> 653700 1307.40000 -3803.16746 2043.76939 -5846.93685 299.54028 DYNA PROP> 21.18854 -3783.33672 2102.03426 19.83074 1706.01977 DYNA INTERN> 668.99398 938.83562 0.00000 362.02355 293.24362 DYNA EXTERN> -1849.91013 -3726.05408 0.00000 -2534.06942 0.00000 DYNA PRESS> 0.00000 -1137.34651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653700 UPDECI: Nonbond update at step 653720 UPDECI: Nonbond update at step 653740 UPDECI: Nonbond update at step 653760 UPDECI: Nonbond update at step 653780 DYNA> 653800 1307.60000 -3802.92423 2032.29730 -5835.22154 297.85890 DYNA PROP> 21.28027 -3783.42801 2091.07543 19.49623 1749.60335 DYNA INTERN> 683.80998 925.10366 0.00000 376.73205 313.04190 DYNA EXTERN> -1864.66353 -3749.79575 0.00000 -2519.44984 0.00000 DYNA PRESS> 0.00000 -1166.40223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 653800 1307.60000 -3802.92423 2032.29730 -5835.22154 297.85890 DYNA PROP> 21.28027 -3781.10609 2091.07543 21.81815 1749.60335 DYNA INTERN> 683.80998 925.10366 0.00000 376.73205 313.04190 DYNA EXTERN> -1864.66353 -3749.79575 0.00000 -2519.44984 0.00000 DYNA PRESS> 0.00000 -1166.40223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653800 UPDECI: Nonbond update at step 653820 UPDECI: Nonbond update at step 653840 UPDECI: Nonbond update at step 653860 UPDECI: Nonbond update at step 653880 DYNA> 653900 1307.80000 -3805.39936 2063.95507 -5869.35443 302.49874 DYNA PROP> 21.02338 -3783.53296 2120.66897 21.86641 3839.64757 DYNA INTERN> 643.82101 929.16172 0.00000 381.13297 299.89781 DYNA EXTERN> -1887.65118 -3706.11941 0.00000 -2529.59735 0.00000 DYNA PRESS> 0.00000 -2559.76505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 653900 UPDECI: Nonbond update at step 653920 UPDECI: Nonbond update at step 653940 UPDECI: Nonbond update at step 653960 UPDECI: Nonbond update at step 653980 DYNA> 654000 1308.00000 -3803.83361 2038.99653 -5842.83014 298.84075 DYNA PROP> 21.37938 -3784.05650 2097.66607 19.77711 2531.39875 DYNA INTERN> 694.73595 939.78382 0.00000 392.64345 288.50366 DYNA EXTERN> -1866.88865 -3756.23808 0.00000 -2535.37028 0.00000 DYNA PRESS> 0.00000 -1687.59917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1308.00000 -3804.18408 2039.30221 -5843.48630 298.88556 AVER PROP> 21.32336 -3784.58154 2098.11908 19.60255 2125.02410 AVER INTERN> 668.22584 931.18809 0.00000 381.94516 303.72035 AVER EXTERN> -1857.97477 -3729.59235 0.00000 -2540.99861 0.00000 AVER PRESS> 0.00000 -1416.68273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1308.00000 1.55020 25.06116 25.63099 3.67303 FLUC PROP> 0.23981 0.94501 24.33763 1.28824 823.38400 FLUC INTERN> 18.12957 21.00583 0.00000 14.27186 11.78821 FLUC EXTERN> 25.59743 20.55813 0.00000 12.40698 0.00000 FLUC PRESS> 0.00000 548.92267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.99985134E-03 2.99985134E-03 E AT STEP 0 : -3786.0830 -3786.0830 CORR. COEFFICIENT : 0.91637404 0.91637404 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 654000 1308.00000 -3803.83361 2038.99653 -5842.83014 298.84075 DYNA PROP> 21.37938 -3794.57776 2097.66607 9.25586 2531.39875 DYNA INTERN> 694.73595 939.78382 0.00000 392.64345 288.50366 DYNA EXTERN> -1866.88865 -3756.23808 0.00000 -2535.37028 0.00000 DYNA PRESS> 0.00000 -1687.59917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654000 UPDECI: Nonbond update at step 654020 UPDECI: Nonbond update at step 654040 UPDECI: Nonbond update at step 654060 UPDECI: Nonbond update at step 654080 DYNA> 654100 1308.20000 -3803.73779 2048.81234 -5852.55013 300.27939 DYNA PROP> 21.45845 -3783.47149 2107.05997 20.26631 2310.28282 DYNA INTERN> 688.06654 926.73473 0.00000 365.16858 286.47395 DYNA EXTERN> -1852.27924 -3731.74821 0.00000 -2534.96649 0.00000 DYNA PRESS> 0.00000 -1540.18855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654100 UPDECI: Nonbond update at step 654120 UPDECI: Nonbond update at step 654140 UPDECI: Nonbond update at step 654160 UPDECI: Nonbond update at step 654180 DYNA> 654200 1308.40000 -3801.08918 2035.89106 -5836.98024 298.38561 DYNA PROP> 21.63414 -3783.49550 2096.52278 17.59368 1851.91758 DYNA INTERN> 679.61850 954.59123 0.00000 394.73902 298.32346 DYNA EXTERN> -1898.71121 -3725.63508 0.00000 -2539.90615 0.00000 DYNA PRESS> 0.00000 -1234.61172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 654200 1308.40000 -3801.08918 2035.89106 -5836.98024 298.38561 DYNA PROP> 21.63414 -3778.69343 2096.52278 22.39575 1851.91758 DYNA INTERN> 679.61850 954.59123 0.00000 394.73902 298.32346 DYNA EXTERN> -1898.71121 -3725.63508 0.00000 -2539.90615 0.00000 DYNA PRESS> 0.00000 -1234.61172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654200 UPDECI: Nonbond update at step 654220 UPDECI: Nonbond update at step 654240 UPDECI: Nonbond update at step 654260 UPDECI: Nonbond update at step 654280 DYNA> 654300 1308.60000 -3803.09674 2043.78461 -5846.88135 299.54251 DYNA PROP> 21.40925 -3783.27506 2103.22483 19.82169 2237.07641 DYNA INTERN> 676.37646 928.69526 0.00000 395.60311 305.28754 DYNA EXTERN> -1872.70753 -3741.63257 0.00000 -2538.50363 0.00000 DYNA PRESS> 0.00000 -1491.38427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654300 UPDECI: Nonbond update at step 654320 UPDECI: Nonbond update at step 654340 UPDECI: Nonbond update at step 654360 UPDECI: Nonbond update at step 654380 DYNA> 654400 1308.80000 -3803.64617 2021.37500 -5825.02118 296.25810 DYNA PROP> 21.21782 -3783.35419 2079.38958 20.29198 3519.88039 DYNA INTERN> 679.12358 929.52498 0.00000 365.71650 319.71971 DYNA EXTERN> -1847.76870 -3713.45103 0.00000 -2557.88622 0.00000 DYNA PRESS> 0.00000 -2346.58693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 654400 1308.80000 -3803.64617 2021.37500 -5825.02118 296.25810 DYNA PROP> 21.21782 -3789.09841 2079.38958 14.54777 3519.88039 DYNA INTERN> 679.12358 929.52498 0.00000 365.71650 319.71971 DYNA EXTERN> -1847.76870 -3713.45103 0.00000 -2557.88622 0.00000 DYNA PRESS> 0.00000 -2346.58693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654400 UPDECI: Nonbond update at step 654420 UPDECI: Nonbond update at step 654440 UPDECI: Nonbond update at step 654460 UPDECI: Nonbond update at step 654480 DYNA> 654500 1309.00000 -3803.41850 2053.93845 -5857.35696 301.03068 DYNA PROP> 21.34718 -3783.96722 2112.89071 19.45128 1833.22399 DYNA INTERN> 662.18527 948.25224 0.00000 353.50652 309.79784 DYNA EXTERN> -1866.84325 -3699.53433 0.00000 -2564.72124 0.00000 DYNA PRESS> 0.00000 -1222.14933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654500 UPDECI: Nonbond update at step 654520 UPDECI: Nonbond update at step 654540 UPDECI: Nonbond update at step 654560 UPDECI: Nonbond update at step 654580 DYNA> 654600 1309.20000 -3801.28738 2001.77861 -5803.06598 293.38600 DYNA PROP> 21.54910 -3783.32234 2062.84557 17.96504 2462.11268 DYNA INTERN> 646.52620 940.81065 0.00000 401.22419 304.12576 DYNA EXTERN> -1809.45452 -3753.83338 0.00000 -2532.46488 0.00000 DYNA PRESS> 0.00000 -1641.40845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 654600 1309.20000 -3801.28738 2001.77861 -5803.06598 293.38600 DYNA PROP> 21.54910 -3773.77841 2062.84557 27.50897 2462.11268 DYNA INTERN> 646.52620 940.81065 0.00000 401.22419 304.12576 DYNA EXTERN> -1809.45452 -3753.83338 0.00000 -2532.46488 0.00000 DYNA PRESS> 0.00000 -1641.40845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654600 UPDECI: Nonbond update at step 654620 UPDECI: Nonbond update at step 654640 UPDECI: Nonbond update at step 654660 UPDECI: Nonbond update at step 654680 DYNA> 654700 1309.40000 -3803.09153 2038.43119 -5841.52272 298.75790 DYNA PROP> 21.29151 -3783.95458 2098.03339 19.13695 2040.64968 DYNA INTERN> 665.54978 947.85663 0.00000 366.95786 314.43042 DYNA EXTERN> -1848.80094 -3739.43653 0.00000 -2548.07995 0.00000 DYNA PRESS> 0.00000 -1360.43312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654700 UPDECI: Nonbond update at step 654720 UPDECI: Nonbond update at step 654740 UPDECI: Nonbond update at step 654760 UPDECI: Nonbond update at step 654780 DYNA> 654800 1309.60000 -3803.62607 2020.48102 -5824.10709 296.12707 DYNA PROP> 21.20383 -3782.98249 2078.89776 20.64358 2318.10802 DYNA INTERN> 648.99470 953.98120 0.00000 378.87313 283.06463 DYNA EXTERN> -1841.09447 -3706.26411 0.00000 -2541.66217 0.00000 DYNA PRESS> 0.00000 -1545.40535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 654800 1309.60000 -3803.62607 2020.48102 -5824.10709 296.12707 DYNA PROP> 21.20383 -3787.33789 2078.89776 16.28818 2318.10802 DYNA INTERN> 648.99470 953.98120 0.00000 378.87313 283.06463 DYNA EXTERN> -1841.09447 -3706.26411 0.00000 -2541.66217 0.00000 DYNA PRESS> 0.00000 -1545.40535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654800 UPDECI: Nonbond update at step 654820 UPDECI: Nonbond update at step 654840 UPDECI: Nonbond update at step 654860 UPDECI: Nonbond update at step 654880 DYNA> 654900 1309.80000 -3803.47120 2055.68668 -5859.15789 301.28691 DYNA PROP> 21.19480 -3782.21753 2114.21766 21.25367 2731.69279 DYNA INTERN> 681.56277 919.07271 0.00000 377.02035 305.01430 DYNA EXTERN> -1864.88732 -3735.40611 0.00000 -2541.53458 0.00000 DYNA PRESS> 0.00000 -1821.12853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 654900 UPDECI: Nonbond update at step 654920 UPDECI: Nonbond update at step 654940 UPDECI: Nonbond update at step 654960 UPDECI: Nonbond update at step 654980 DYNA> 655000 1310.00000 -3801.61625 1988.24097 -5789.85722 291.40188 DYNA PROP> 21.81104 -3783.60415 2049.43556 18.01210 2807.23836 DYNA INTERN> 696.16987 921.54246 0.00000 361.16905 284.70683 DYNA EXTERN> -1829.30065 -3682.09369 0.00000 -2542.05109 0.00000 DYNA PRESS> 0.00000 -1871.49224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1310.00000 -3803.04571 2041.02077 -5844.06648 299.13743 AVER PROP> 21.32389 -3783.34092 2100.12367 19.70480 2141.63578 AVER INTERN> 663.44480 933.08975 0.00000 379.84622 305.93878 AVER EXTERN> -1848.93531 -3734.99258 0.00000 -2542.45815 0.00000 AVER PRESS> 0.00000 -1427.75718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1310.00000 1.13223 23.28174 24.03830 3.41223 FLUC PROP> 0.21519 0.40509 22.57931 1.18275 809.93458 FLUC INTERN> 17.54513 20.98323 0.00000 13.34760 13.26715 FLUC EXTERN> 21.08561 18.48415 0.00000 8.78412 0.00000 FLUC PRESS> 0.00000 539.95639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.26013692E-04 5.26013692E-04 E AT STEP 0 : -3783.6042 -3783.6042 CORR. COEFFICIENT : 0.37484485 0.37484485 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 655000 1310.00000 -3801.61625 1988.24097 -5789.85722 291.40188 DYNA PROP> 21.81104 -3775.28872 2049.43556 26.32753 2807.23836 DYNA INTERN> 696.16987 921.54246 0.00000 361.16905 284.70683 DYNA EXTERN> -1829.30065 -3682.09369 0.00000 -2542.05109 0.00000 DYNA PRESS> 0.00000 -1871.49224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655000 UPDECI: Nonbond update at step 655020 UPDECI: Nonbond update at step 655040 UPDECI: Nonbond update at step 655060 UPDECI: Nonbond update at step 655080 DYNA> 655100 1310.20000 -3803.18747 2023.56449 -5826.75195 296.57899 DYNA PROP> 21.54695 -3783.55602 2083.55303 19.63144 2825.34947 DYNA INTERN> 677.75388 972.53674 0.00000 366.60677 293.14868 DYNA EXTERN> -1828.65743 -3751.80105 0.00000 -2556.33954 0.00000 DYNA PRESS> 0.00000 -1883.56631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655100 UPDECI: Nonbond update at step 655120 UPDECI: Nonbond update at step 655140 UPDECI: Nonbond update at step 655160 UPDECI: Nonbond update at step 655180 DYNA> 655200 1310.40000 -3802.70633 2055.54913 -5858.25546 301.26675 DYNA PROP> 21.26039 -3783.70497 2114.91338 19.00136 1813.07036 DYNA INTERN> 655.97499 911.82140 0.00000 388.79852 307.80651 DYNA EXTERN> -1832.41467 -3750.30334 0.00000 -2539.93887 0.00000 DYNA PRESS> 0.00000 -1208.71358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 655200 1310.40000 -3802.70633 2055.54913 -5858.25546 301.26675 DYNA PROP> 21.26039 -3781.35777 2114.91338 21.34856 1813.07036 DYNA INTERN> 655.97499 911.82140 0.00000 388.79852 307.80651 DYNA EXTERN> -1832.41467 -3750.30334 0.00000 -2539.93887 0.00000 DYNA PRESS> 0.00000 -1208.71358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655200 UPDECI: Nonbond update at step 655220 UPDECI: Nonbond update at step 655240 UPDECI: Nonbond update at step 655260 UPDECI: Nonbond update at step 655280 DYNA> 655300 1310.60000 -3801.61803 1992.69014 -5794.30817 292.05397 DYNA PROP> 21.55470 -3782.82391 2052.94766 18.79412 2442.90205 DYNA INTERN> 685.32492 951.45283 0.00000 390.30568 297.36926 DYNA EXTERN> -1840.83083 -3744.97627 0.00000 -2532.95376 0.00000 DYNA PRESS> 0.00000 -1628.60137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655300 UPDECI: Nonbond update at step 655320 UPDECI: Nonbond update at step 655340 UPDECI: Nonbond update at step 655360 UPDECI: Nonbond update at step 655380 DYNA> 655400 1310.80000 -3803.65809 2033.88090 -5837.53898 298.09099 DYNA PROP> 21.29442 -3784.05746 2093.77702 19.60063 1805.95899 DYNA INTERN> 653.45377 944.22523 0.00000 380.79507 317.28272 DYNA EXTERN> -1850.95835 -3741.68879 0.00000 -2540.64863 0.00000 DYNA PRESS> 0.00000 -1203.97266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 655400 1310.80000 -3803.65809 2033.88090 -5837.53898 298.09099 DYNA PROP> 21.29442 -3785.79575 2093.77702 17.86234 1805.95899 DYNA INTERN> 653.45377 944.22523 0.00000 380.79507 317.28272 DYNA EXTERN> -1850.95835 -3741.68879 0.00000 -2540.64863 0.00000 DYNA PRESS> 0.00000 -1203.97266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655400 UPDECI: Nonbond update at step 655420 UPDECI: Nonbond update at step 655440 UPDECI: Nonbond update at step 655460 UPDECI: Nonbond update at step 655480 DYNA> 655500 1311.00000 -3802.52422 2034.79858 -5837.32280 298.22549 DYNA PROP> 21.47677 -3783.74881 2095.14069 18.77541 2589.33060 DYNA INTERN> 642.89510 909.77359 0.00000 415.62914 317.73119 DYNA EXTERN> -1838.28389 -3758.71175 0.00000 -2526.35618 0.00000 DYNA PRESS> 0.00000 -1726.22040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655500 UPDECI: Nonbond update at step 655520 UPDECI: Nonbond update at step 655540 UPDECI: Nonbond update at step 655560 UPDECI: Nonbond update at step 655580 DYNA> 655600 1311.20000 -3801.29772 2011.79312 -5813.09084 294.85375 DYNA PROP> 21.57739 -3782.69288 2072.08723 18.60485 1274.57398 DYNA INTERN> 675.63030 961.86157 0.00000 397.05617 316.58378 DYNA EXTERN> -1895.18834 -3747.57704 0.00000 -2521.45728 0.00000 DYNA PRESS> 0.00000 -849.71599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 655600 1311.20000 -3801.29772 2011.79312 -5813.09084 294.85375 DYNA PROP> 21.57739 -3780.60118 2072.08723 20.69654 1274.57398 DYNA INTERN> 675.63030 961.86157 0.00000 397.05617 316.58378 DYNA EXTERN> -1895.18834 -3747.57704 0.00000 -2521.45728 0.00000 DYNA PRESS> 0.00000 -849.71599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655600 UPDECI: Nonbond update at step 655620 UPDECI: Nonbond update at step 655640 UPDECI: Nonbond update at step 655660 UPDECI: Nonbond update at step 655680 DYNA> 655700 1311.40000 -3800.20408 1995.20103 -5795.40511 292.42197 DYNA PROP> 21.38696 -3781.63363 2055.19032 18.57045 907.58452 DYNA INTERN> 638.89359 959.60646 0.00000 408.40163 326.18513 DYNA EXTERN> -1895.55869 -3712.83135 0.00000 -2520.10188 0.00000 DYNA PRESS> 0.00000 -605.05635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655700 UPDECI: Nonbond update at step 655720 UPDECI: Nonbond update at step 655740 UPDECI: Nonbond update at step 655760 UPDECI: Nonbond update at step 655780 DYNA> 655800 1311.60000 -3802.22188 2039.68689 -5841.90877 298.94193 DYNA PROP> 21.40735 -3781.99632 2099.20426 20.22556 2188.09418 DYNA INTERN> 640.37824 961.48422 0.00000 385.28822 298.72594 DYNA EXTERN> -1862.02150 -3730.77757 0.00000 -2534.98633 0.00000 DYNA PRESS> 0.00000 -1458.72945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 655800 1311.60000 -3802.22188 2039.68689 -5841.90877 298.94193 DYNA PROP> 21.40735 -3786.00048 2099.20426 16.22140 2188.09418 DYNA INTERN> 640.37824 961.48422 0.00000 385.28822 298.72594 DYNA EXTERN> -1862.02150 -3730.77757 0.00000 -2534.98633 0.00000 DYNA PRESS> 0.00000 -1458.72945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655800 UPDECI: Nonbond update at step 655820 UPDECI: Nonbond update at step 655840 UPDECI: Nonbond update at step 655860 UPDECI: Nonbond update at step 655880 DYNA> 655900 1311.80000 -3802.19966 2020.74884 -5822.94850 296.16632 DYNA PROP> 21.47653 -3782.41763 2080.89724 19.78203 1326.94908 DYNA INTERN> 661.03148 939.90473 0.00000 379.39646 312.06798 DYNA EXTERN> -1836.88323 -3742.60418 0.00000 -2535.86174 0.00000 DYNA PRESS> 0.00000 -884.63272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 655900 UPDECI: Nonbond update at step 655920 UPDECI: Nonbond update at step 655940 UPDECI: Nonbond update at step 655960 UPDECI: Nonbond update at step 655980 DYNA> 656000 1312.00000 -3802.68765 2053.79365 -5856.48130 301.00946 DYNA PROP> 21.43825 -3782.54151 2113.20418 20.14614 1043.88326 DYNA INTERN> 636.80711 956.64198 0.00000 390.28732 303.75334 DYNA EXTERN> -1866.01167 -3734.24071 0.00000 -2543.71865 0.00000 DYNA PRESS> 0.00000 -695.92217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1312.00000 -3802.70323 2041.51903 -5844.22226 299.21046 AVER PROP> 21.38227 -3782.90947 2100.90269 19.79376 2059.59781 AVER INTERN> 667.99108 937.17525 0.00000 384.14377 302.59246 AVER EXTERN> -1855.70745 -3745.71619 0.00000 -2534.70119 0.00000 AVER PRESS> 0.00000 -1373.06521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1312.00000 1.28777 25.13512 25.84746 3.68387 FLUC PROP> 0.22825 0.75436 24.45715 1.17419 691.96244 FLUC INTERN> 17.87962 20.89817 0.00000 12.43779 11.86616 FLUC EXTERN> 23.73365 20.28659 0.00000 8.65311 0.00000 FLUC PRESS> 0.00000 461.30829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.84868175E-03 1.84868175E-03 E AT STEP 0 : -3783.8347 -3783.8347 CORR. COEFFICIENT : 0.70744387 0.70744387 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 656000 1312.00000 -3802.68765 2053.79365 -5856.48130 301.00946 DYNA PROP> 21.43825 -3782.19572 2113.20418 20.49193 1043.88326 DYNA INTERN> 636.80711 956.64198 0.00000 390.28732 303.75334 DYNA EXTERN> -1866.01167 -3734.24071 0.00000 -2543.71865 0.00000 DYNA PRESS> 0.00000 -695.92217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656000 UPDECI: Nonbond update at step 656020 UPDECI: Nonbond update at step 656040 UPDECI: Nonbond update at step 656060 UPDECI: Nonbond update at step 656080 DYNA> 656100 1312.20000 -3802.33417 2016.69424 -5819.02841 295.57207 DYNA PROP> 21.46093 -3782.43462 2075.96120 19.89955 1330.84644 DYNA INTERN> 673.58901 942.04554 0.00000 371.93502 292.19828 DYNA EXTERN> -1834.69850 -3727.41674 0.00000 -2536.68102 0.00000 DYNA PRESS> 0.00000 -887.23096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656100 UPDECI: Nonbond update at step 656120 UPDECI: Nonbond update at step 656140 UPDECI: Nonbond update at step 656160 UPDECI: Nonbond update at step 656180 DYNA> 656200 1312.40000 -3802.87647 2102.48189 -5905.35836 308.14534 DYNA PROP> 21.16603 -3781.99701 2161.31688 20.87945 1902.84927 DYNA INTERN> 666.95877 902.39495 0.00000 378.67159 279.17047 DYNA EXTERN> -1821.62452 -3774.57680 0.00000 -2536.35280 0.00000 DYNA PRESS> 0.00000 -1268.56618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 656200 1312.40000 -3802.87647 2102.48189 -5905.35836 308.14534 DYNA PROP> 21.16603 -3777.88242 2161.31688 24.99404 1902.84927 DYNA INTERN> 666.95877 902.39495 0.00000 378.67159 279.17047 DYNA EXTERN> -1821.62452 -3774.57680 0.00000 -2536.35280 0.00000 DYNA PRESS> 0.00000 -1268.56618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656200 UPDECI: Nonbond update at step 656220 UPDECI: Nonbond update at step 656240 UPDECI: Nonbond update at step 656260 UPDECI: Nonbond update at step 656280 DYNA> 656300 1312.60000 -3802.54988 2066.79299 -5869.34287 302.91468 DYNA PROP> 21.33228 -3782.76178 2125.90687 19.78810 2525.02340 DYNA INTERN> 648.40083 913.65736 0.00000 398.78745 300.33074 DYNA EXTERN> -1853.92422 -3718.01793 0.00000 -2558.57712 0.00000 DYNA PRESS> 0.00000 -1683.34893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656300 UPDECI: Nonbond update at step 656320 UPDECI: Nonbond update at step 656340 UPDECI: Nonbond update at step 656360 UPDECI: Nonbond update at step 656380 DYNA> 656400 1312.80000 -3803.46802 2070.79610 -5874.26412 303.50138 DYNA PROP> 21.04909 -3782.34857 2128.43557 21.11945 882.18344 DYNA INTERN> 639.09943 905.44382 0.00000 393.57161 292.46571 DYNA EXTERN> -1815.89641 -3746.68295 0.00000 -2542.26534 0.00000 DYNA PRESS> 0.00000 -588.12229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 656400 1312.80000 -3803.46802 2070.79610 -5874.26412 303.50138 DYNA PROP> 21.04909 -3786.15509 2128.43557 17.31292 882.18344 DYNA INTERN> 639.09943 905.44382 0.00000 393.57161 292.46571 DYNA EXTERN> -1815.89641 -3746.68295 0.00000 -2542.26534 0.00000 DYNA PRESS> 0.00000 -588.12229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656400 UPDECI: Nonbond update at step 656420 UPDECI: Nonbond update at step 656440 UPDECI: Nonbond update at step 656460 UPDECI: Nonbond update at step 656480 DYNA> 656500 1313.00000 -3803.72146 2056.30573 -5860.02719 301.37764 DYNA PROP> 21.03358 -3783.06649 2114.29625 20.65497 2709.45839 DYNA INTERN> 654.16000 935.02901 0.00000 402.49958 313.20644 DYNA EXTERN> -1843.34630 -3756.45011 0.00000 -2565.12580 0.00000 DYNA PRESS> 0.00000 -1806.30559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656500 UPDECI: Nonbond update at step 656520 UPDECI: Nonbond update at step 656540 UPDECI: Nonbond update at step 656560 UPDECI: Nonbond update at step 656580 DYNA> 656600 1313.20000 -3803.58516 2072.07463 -5875.65979 303.68877 DYNA PROP> 21.15402 -3783.00375 2129.68577 20.58141 2315.06919 DYNA INTERN> 645.32830 916.50202 0.00000 374.74565 312.06883 DYNA EXTERN> -1810.96948 -3745.27767 0.00000 -2568.05746 0.00000 DYNA PRESS> 0.00000 -1543.37946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 656600 1313.20000 -3803.58516 2072.07463 -5875.65979 303.68877 DYNA PROP> 21.15402 -3781.95828 2129.68577 21.62688 2315.06919 DYNA INTERN> 645.32830 916.50202 0.00000 374.74565 312.06883 DYNA EXTERN> -1810.96948 -3745.27767 0.00000 -2568.05746 0.00000 DYNA PRESS> 0.00000 -1543.37946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656600 UPDECI: Nonbond update at step 656620 UPDECI: Nonbond update at step 656640 UPDECI: Nonbond update at step 656660 UPDECI: Nonbond update at step 656680 DYNA> 656700 1313.40000 -3802.51080 2024.42066 -5826.93146 296.70448 DYNA PROP> 21.28902 -3783.34987 2082.77644 19.16093 2058.64835 DYNA INTERN> 668.85595 941.95291 0.00000 369.56608 313.41404 DYNA EXTERN> -1818.17868 -3732.57897 0.00000 -2569.96279 0.00000 DYNA PRESS> 0.00000 -1372.43223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656700 UPDECI: Nonbond update at step 656720 UPDECI: Nonbond update at step 656740 UPDECI: Nonbond update at step 656760 UPDECI: Nonbond update at step 656780 DYNA> 656800 1313.60000 -3804.10720 2018.12993 -5822.23713 295.78249 DYNA PROP> 21.03342 -3782.66500 2074.71178 21.44221 1481.80048 DYNA INTERN> 668.02439 939.50194 0.00000 358.77679 322.89647 DYNA EXTERN> -1800.01265 -3758.50768 0.00000 -2552.91640 0.00000 DYNA PRESS> 0.00000 -987.86699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 656800 1313.60000 -3804.10720 2018.12993 -5822.23713 295.78249 DYNA PROP> 21.03342 -3781.93636 2074.71178 22.17084 1481.80048 DYNA INTERN> 668.02439 939.50194 0.00000 358.77679 322.89647 DYNA EXTERN> -1800.01265 -3758.50768 0.00000 -2552.91640 0.00000 DYNA PRESS> 0.00000 -987.86699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656800 UPDECI: Nonbond update at step 656820 UPDECI: Nonbond update at step 656840 UPDECI: Nonbond update at step 656860 UPDECI: Nonbond update at step 656880 DYNA> 656900 1313.80000 -3802.61138 2067.29763 -5869.90901 302.98864 DYNA PROP> 20.99020 -3782.52501 2124.83808 20.08637 2329.15788 DYNA INTERN> 631.19608 960.54952 0.00000 350.52271 304.52848 DYNA EXTERN> -1841.03592 -3745.34439 0.00000 -2530.32550 0.00000 DYNA PRESS> 0.00000 -1552.77192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 656900 UPDECI: Nonbond update at step 656920 UPDECI: Nonbond update at step 656940 UPDECI: Nonbond update at step 656960 UPDECI: Nonbond update at step 656980 DYNA> 657000 1314.00000 -3800.51778 2056.50421 -5857.02199 301.40673 DYNA PROP> 21.09976 -3781.37350 2115.56595 19.14429 1785.84391 DYNA INTERN> 655.13636 961.48761 0.00000 361.88003 315.75705 DYNA EXTERN> -1876.12995 -3744.70642 0.00000 -2530.44667 0.00000 DYNA PRESS> 0.00000 -1190.56261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1314.00000 -3802.27052 2039.63279 -5841.90331 298.93401 AVER PROP> 21.30607 -3782.64773 2098.50136 19.62279 2129.02652 AVER INTERN> 667.14226 936.66743 0.00000 376.11316 303.72931 AVER EXTERN> -1839.21786 -3735.66153 0.00000 -2550.67608 0.00000 AVER PRESS> 0.00000 -1419.35101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1314.00000 1.16823 24.59757 25.25479 3.60509 FLUC PROP> 0.23226 0.48609 23.96576 1.18234 740.76485 FLUC INTERN> 17.57905 19.56228 0.00000 13.83893 11.59170 FLUC EXTERN> 21.00996 21.73396 0.00000 13.93350 0.00000 FLUC PRESS> 0.00000 493.84323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.73999819E-05 8.73999819E-05 E AT STEP 0 : -3782.6915 -3782.6915 CORR. COEFFICIENT : 5.19041901E-02 5.19041901E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 657000 1314.00000 -3800.51778 2056.50421 -5857.02199 301.40673 DYNA PROP> 21.09976 -3778.51687 2115.56595 22.00091 1785.84391 DYNA INTERN> 655.13636 961.48761 0.00000 361.88003 315.75705 DYNA EXTERN> -1876.12995 -3744.70642 0.00000 -2530.44667 0.00000 DYNA PRESS> 0.00000 -1190.56261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657000 UPDECI: Nonbond update at step 657020 UPDECI: Nonbond update at step 657040 UPDECI: Nonbond update at step 657060 UPDECI: Nonbond update at step 657080 DYNA> 657100 1314.20000 -3799.58024 2018.44953 -5818.02977 295.82933 DYNA PROP> 21.32685 -3781.52129 2077.85805 18.05895 2884.36741 DYNA INTERN> 693.83970 938.44603 0.00000 366.24332 321.53533 DYNA EXTERN> -1847.56242 -3759.48939 0.00000 -2531.04233 0.00000 DYNA PRESS> 0.00000 -1922.91161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657100 UPDECI: Nonbond update at step 657120 UPDECI: Nonbond update at step 657140 UPDECI: Nonbond update at step 657160 UPDECI: Nonbond update at step 657180 DYNA> 657200 1314.40000 -3801.44291 2078.28820 -5879.73110 304.59944 DYNA PROP> 21.03720 -3780.57844 2135.59103 20.86447 1370.28513 DYNA INTERN> 656.43381 951.83299 0.00000 365.25460 316.12170 DYNA EXTERN> -1861.97346 -3789.36563 0.00000 -2518.03511 0.00000 DYNA PRESS> 0.00000 -913.52342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 657200 1314.40000 -3801.44291 2078.28820 -5879.73110 304.59944 DYNA PROP> 21.03720 -3782.95393 2135.59103 18.48898 1370.28513 DYNA INTERN> 656.43381 951.83299 0.00000 365.25460 316.12170 DYNA EXTERN> -1861.97346 -3789.36563 0.00000 -2518.03511 0.00000 DYNA PRESS> 0.00000 -913.52342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657200 UPDECI: Nonbond update at step 657220 UPDECI: Nonbond update at step 657240 UPDECI: Nonbond update at step 657260 UPDECI: Nonbond update at step 657280 DYNA> 657300 1314.60000 -3799.44005 2039.02958 -5838.46963 298.84560 DYNA PROP> 21.26578 -3780.68898 2098.13520 18.75107 2734.86557 DYNA INTERN> 665.23250 950.90777 0.00000 352.32004 292.43025 DYNA EXTERN> -1840.18872 -3732.85074 0.00000 -2526.32072 0.00000 DYNA PRESS> 0.00000 -1823.24371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657300 UPDECI: Nonbond update at step 657320 UPDECI: Nonbond update at step 657340 UPDECI: Nonbond update at step 657360 UPDECI: Nonbond update at step 657380 DYNA> 657400 1314.80000 -3800.37026 2033.46148 -5833.83174 298.02952 DYNA PROP> 21.33536 -3781.08132 2091.90232 19.28894 4641.76625 DYNA INTERN> 718.14165 928.61261 0.00000 380.38298 313.00136 DYNA EXTERN> -1906.51553 -3715.43245 0.00000 -2552.02235 0.00000 DYNA PRESS> 0.00000 -3094.51083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 657400 1314.80000 -3800.37026 2033.46148 -5833.83174 298.02952 DYNA PROP> 21.33536 -3778.14505 2091.90232 22.22521 4641.76625 DYNA INTERN> 718.14165 928.61261 0.00000 380.38298 313.00136 DYNA EXTERN> -1906.51553 -3715.43245 0.00000 -2552.02235 0.00000 DYNA PRESS> 0.00000 -3094.51083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657400 UPDECI: Nonbond update at step 657420 UPDECI: Nonbond update at step 657440 UPDECI: Nonbond update at step 657460 UPDECI: Nonbond update at step 657480 DYNA> 657500 1315.00000 -3798.35330 2023.30956 -5821.66286 296.54163 DYNA PROP> 21.45784 -3780.48275 2082.88283 17.87055 1740.43065 DYNA INTERN> 647.42277 974.68735 0.00000 369.19116 326.26485 DYNA EXTERN> -1845.17593 -3753.08476 0.00000 -2540.96829 0.00000 DYNA PRESS> 0.00000 -1160.28710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657500 UPDECI: Nonbond update at step 657520 UPDECI: Nonbond update at step 657540 UPDECI: Nonbond update at step 657560 UPDECI: Nonbond update at step 657580 DYNA> 657600 1315.20000 -3798.62277 2018.48379 -5817.10656 295.83435 DYNA PROP> 21.15198 -3779.62031 2077.18885 19.00246 1596.91840 DYNA INTERN> 654.62492 957.04142 0.00000 381.77990 306.59007 DYNA EXTERN> -1827.70305 -3756.32039 0.00000 -2533.11944 0.00000 DYNA PRESS> 0.00000 -1064.61227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 657600 1315.20000 -3798.62277 2018.48379 -5817.10656 295.83435 DYNA PROP> 21.15198 -3785.13048 2077.18885 13.49228 1596.91840 DYNA INTERN> 654.62492 957.04142 0.00000 381.77990 306.59007 DYNA EXTERN> -1827.70305 -3756.32039 0.00000 -2533.11944 0.00000 DYNA PRESS> 0.00000 -1064.61227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657600 UPDECI: Nonbond update at step 657620 UPDECI: Nonbond update at step 657640 UPDECI: Nonbond update at step 657660 UPDECI: Nonbond update at step 657680 DYNA> 657700 1315.40000 -3797.81670 2028.79539 -5826.61209 297.34565 DYNA PROP> 21.39873 -3779.23410 2088.03145 18.58260 2114.18946 DYNA INTERN> 687.93596 942.44473 0.00000 376.40874 302.94280 DYNA EXTERN> -1859.69542 -3746.55829 0.00000 -2530.09062 0.00000 DYNA PRESS> 0.00000 -1409.45964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657700 UPDECI: Nonbond update at step 657720 UPDECI: Nonbond update at step 657740 UPDECI: Nonbond update at step 657760 UPDECI: Nonbond update at step 657780 DYNA> 657800 1315.60000 -3797.95442 2000.92565 -5798.88007 293.26098 DYNA PROP> 21.14385 -3779.50525 2059.93295 18.44917 2019.43812 DYNA INTERN> 675.15106 956.94123 0.00000 384.66881 305.96166 DYNA EXTERN> -1832.48083 -3759.28581 0.00000 -2529.83620 0.00000 DYNA PRESS> 0.00000 -1346.29208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 657800 1315.60000 -3797.95442 2000.92565 -5798.88007 293.26098 DYNA PROP> 21.14385 -3776.27508 2059.93295 21.67934 2019.43812 DYNA INTERN> 675.15106 956.94123 0.00000 384.66881 305.96166 DYNA EXTERN> -1832.48083 -3759.28581 0.00000 -2529.83620 0.00000 DYNA PRESS> 0.00000 -1346.29208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657800 UPDECI: Nonbond update at step 657820 UPDECI: Nonbond update at step 657840 UPDECI: Nonbond update at step 657860 UPDECI: Nonbond update at step 657880 DYNA> 657900 1315.80000 -3798.10419 1995.10699 -5793.21118 292.40819 DYNA PROP> 21.29372 -3779.87721 2053.79051 18.22698 2509.68221 DYNA INTERN> 675.88216 956.04493 0.00000 372.68911 325.75545 DYNA EXTERN> -1842.00437 -3736.59413 0.00000 -2544.98432 0.00000 DYNA PRESS> 0.00000 -1673.12147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 657900 UPDECI: Nonbond update at step 657920 UPDECI: Nonbond update at step 657940 UPDECI: Nonbond update at step 657960 UPDECI: Nonbond update at step 657980 DYNA> 658000 1316.00000 -3798.75556 1984.06868 -5782.82424 290.79038 DYNA PROP> 21.28723 -3780.33708 2042.72787 18.41848 2109.47233 DYNA INTERN> 662.48640 965.81594 0.00000 366.85579 321.76447 DYNA EXTERN> -1826.14159 -3731.90146 0.00000 -2541.70379 0.00000 DYNA PRESS> 0.00000 -1406.31489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1316.00000 -3799.67127 2041.82487 -5841.49615 299.25528 AVER PROP> 21.19106 -3780.24885 2100.09821 19.42242 2080.72751 AVER INTERN> 663.74370 942.25015 0.00000 374.11986 309.77405 AVER EXTERN> -1849.70012 -3748.19507 0.00000 -2533.48870 0.00000 AVER PRESS> 0.00000 -1387.15167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1316.00000 1.27593 24.87511 25.58997 3.64576 FLUC PROP> 0.21129 0.75660 24.31666 1.12813 784.20083 FLUC INTERN> 18.71655 20.04571 0.00000 11.85345 12.58453 FLUC EXTERN> 19.22770 20.82271 0.00000 8.67441 0.00000 FLUC PRESS> 0.00000 522.80056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.83290650E-03 1.83290650E-03 E AT STEP 0 : -3781.1662 -3781.1662 CORR. COEFFICIENT : 0.69933595 0.69933595 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 658000 1316.00000 -3798.75556 1984.06868 -5782.82424 290.79038 DYNA PROP> 21.28723 -3781.59023 2042.72787 17.16533 2109.47233 DYNA INTERN> 662.48640 965.81594 0.00000 366.85579 321.76447 DYNA EXTERN> -1826.14159 -3731.90146 0.00000 -2541.70379 0.00000 DYNA PRESS> 0.00000 -1406.31489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658000 UPDECI: Nonbond update at step 658020 UPDECI: Nonbond update at step 658040 UPDECI: Nonbond update at step 658060 UPDECI: Nonbond update at step 658080 DYNA> 658100 1316.20000 -3799.04644 2023.21101 -5822.25745 296.52719 DYNA PROP> 21.29153 -3780.32041 2082.05718 18.72603 2443.58349 DYNA INTERN> 652.43567 925.56308 0.00000 377.50045 314.44744 DYNA EXTERN> -1790.13576 -3760.49446 0.00000 -2541.57389 0.00000 DYNA PRESS> 0.00000 -1629.05566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658100 UPDECI: Nonbond update at step 658120 UPDECI: Nonbond update at step 658140 UPDECI: Nonbond update at step 658160 UPDECI: Nonbond update at step 658180 DYNA> 658200 1316.40000 -3800.16852 2038.01342 -5838.18194 298.69667 DYNA PROP> 20.94219 -3779.12120 2095.12248 21.04732 3271.09240 DYNA INTERN> 662.28588 960.72630 0.00000 354.99178 298.16019 DYNA EXTERN> -1870.37201 -3698.60476 0.00000 -2545.36931 0.00000 DYNA PRESS> 0.00000 -2180.72827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 658200 1316.40000 -3800.16852 2038.01342 -5838.18194 298.69667 DYNA PROP> 20.94219 -3781.66819 2095.12248 18.50033 3271.09240 DYNA INTERN> 662.28588 960.72630 0.00000 354.99178 298.16019 DYNA EXTERN> -1870.37201 -3698.60476 0.00000 -2545.36931 0.00000 DYNA PRESS> 0.00000 -2180.72827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658200 UPDECI: Nonbond update at step 658220 UPDECI: Nonbond update at step 658240 UPDECI: Nonbond update at step 658260 UPDECI: Nonbond update at step 658280 DYNA> 658300 1316.60000 -3797.71381 2025.02173 -5822.73554 296.79257 DYNA PROP> 21.36917 -3779.09063 2083.92633 18.62318 1872.79262 DYNA INTERN> 659.68310 941.48477 0.00000 390.29737 315.66065 DYNA EXTERN> -1849.21325 -3751.96958 0.00000 -2528.67860 0.00000 DYNA PRESS> 0.00000 -1248.52842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658300 UPDECI: Nonbond update at step 658320 UPDECI: Nonbond update at step 658340 UPDECI: Nonbond update at step 658360 UPDECI: Nonbond update at step 658380 DYNA> 658400 1316.80000 -3799.93055 2065.42150 -5865.35205 302.71367 DYNA PROP> 20.95054 -3778.61810 2122.90145 21.31245 3204.90665 DYNA INTERN> 672.29607 902.96354 0.00000 364.32708 313.47806 DYNA EXTERN> -1844.25182 -3756.91589 0.00000 -2517.24909 0.00000 DYNA PRESS> 0.00000 -2136.60443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 658400 1316.80000 -3799.93055 2065.42150 -5865.35205 302.71367 DYNA PROP> 20.95054 -3780.69558 2122.90145 19.23497 3204.90665 DYNA INTERN> 672.29607 902.96354 0.00000 364.32708 313.47806 DYNA EXTERN> -1844.25182 -3756.91589 0.00000 -2517.24909 0.00000 DYNA PRESS> 0.00000 -2136.60443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658400 UPDECI: Nonbond update at step 658420 UPDECI: Nonbond update at step 658440 UPDECI: Nonbond update at step 658460 UPDECI: Nonbond update at step 658480 DYNA> 658500 1317.00000 -3797.68261 2052.55294 -5850.23555 300.82762 DYNA PROP> 21.01955 -3777.33700 2109.95037 20.34561 832.94079 DYNA INTERN> 670.18120 911.85108 0.00000 369.22984 318.00015 DYNA EXTERN> -1856.34505 -3751.39340 0.00000 -2511.75936 0.00000 DYNA PRESS> 0.00000 -555.29386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658500 UPDECI: Nonbond update at step 658520 UPDECI: Nonbond update at step 658540 UPDECI: Nonbond update at step 658560 UPDECI: Nonbond update at step 658580 DYNA> 658600 1317.20000 -3796.56592 1984.28251 -5780.84842 290.82172 DYNA PROP> 21.32672 -3777.43820 2043.19382 19.12772 2282.75348 DYNA INTERN> 682.45885 964.83152 0.00000 373.55227 319.42076 DYNA EXTERN> -1840.21891 -3767.95820 0.00000 -2512.93471 0.00000 DYNA PRESS> 0.00000 -1521.83565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 658600 1317.20000 -3796.56592 1984.28251 -5780.84842 290.82172 DYNA PROP> 21.32672 -3775.87666 2043.19382 20.68926 2282.75348 DYNA INTERN> 682.45885 964.83152 0.00000 373.55227 319.42076 DYNA EXTERN> -1840.21891 -3767.95820 0.00000 -2512.93471 0.00000 DYNA PRESS> 0.00000 -1521.83565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658600 UPDECI: Nonbond update at step 658620 UPDECI: Nonbond update at step 658640 UPDECI: Nonbond update at step 658660 UPDECI: Nonbond update at step 658680 DYNA> 658700 1317.40000 -3797.91511 2063.61330 -5861.52841 302.44865 DYNA PROP> 21.07481 -3777.18148 2121.32085 20.73363 3463.03398 DYNA INTERN> 682.79733 906.33537 0.00000 378.88150 321.67462 DYNA EXTERN> -1885.48831 -3741.99538 0.00000 -2523.73354 0.00000 DYNA PRESS> 0.00000 -2308.68932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658700 UPDECI: Nonbond update at step 658720 UPDECI: Nonbond update at step 658740 UPDECI: Nonbond update at step 658760 UPDECI: Nonbond update at step 658780 DYNA> 658800 1317.60000 -3795.57018 2030.28415 -5825.85433 297.56384 DYNA PROP> 21.43817 -3777.41782 2090.50083 18.15236 3264.60015 DYNA INTERN> 691.66991 944.63844 0.00000 389.81665 314.78510 DYNA EXTERN> -1886.21036 -3763.51898 0.00000 -2517.03508 0.00000 DYNA PRESS> 0.00000 -2176.40010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 658800 1317.60000 -3795.57018 2030.28415 -5825.85433 297.56384 DYNA PROP> 21.43817 -3767.83766 2090.50083 27.73252 3264.60015 DYNA INTERN> 691.66991 944.63844 0.00000 389.81665 314.78510 DYNA EXTERN> -1886.21036 -3763.51898 0.00000 -2517.03508 0.00000 DYNA PRESS> 0.00000 -2176.40010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658800 UPDECI: Nonbond update at step 658820 UPDECI: Nonbond update at step 658840 UPDECI: Nonbond update at step 658860 UPDECI: Nonbond update at step 658880 DYNA> 658900 1317.80000 -3798.92027 2059.58348 -5858.50376 301.85803 DYNA PROP> 21.17856 -3777.56433 2116.98163 21.35594 839.26390 DYNA INTERN> 685.38967 903.90220 0.00000 349.79029 310.91218 DYNA EXTERN> -1827.63152 -3776.69605 0.00000 -2504.17051 0.00000 DYNA PRESS> 0.00000 -559.50927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 658900 UPDECI: Nonbond update at step 658920 UPDECI: Nonbond update at step 658940 UPDECI: Nonbond update at step 658960 UPDECI: Nonbond update at step 658980 DYNA> 659000 1318.00000 -3797.58051 2028.60681 -5826.18733 297.31801 DYNA PROP> 21.15222 -3777.54921 2086.82092 20.03130 1811.97367 DYNA INTERN> 659.59015 941.43432 0.00000 396.12743 298.72501 DYNA EXTERN> -1878.46892 -3702.01519 0.00000 -2541.58014 0.00000 DYNA PRESS> 0.00000 -1207.98245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1318.00000 -3797.86158 2037.15992 -5835.02151 298.57158 AVER PROP> 21.16642 -3778.36448 2095.64255 19.49710 2107.04021 AVER INTERN> 662.12545 944.57103 0.00000 370.13803 313.19234 AVER EXTERN> -1857.14421 -3743.27616 0.00000 -2524.62798 0.00000 AVER PRESS> 0.00000 -1404.69347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1318.00000 1.43904 24.98832 25.52353 3.66235 FLUC PROP> 0.21679 1.01052 24.41598 1.16636 936.53658 FLUC INTERN> 17.68671 21.39969 0.00000 15.22526 11.23579 FLUC EXTERN> 25.29229 21.69142 0.00000 12.63689 0.00000 FLUC PRESS> 0.00000 624.35772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.95579060E-03 2.95579060E-03 E AT STEP 0 : -3779.8439 -3779.8439 CORR. COEFFICIENT : 0.84438308 0.84438308 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 659000 1318.00000 -3797.58051 2028.60681 -5826.18733 297.31801 DYNA PROP> 21.15222 -3771.14821 2086.82092 26.43230 1811.97367 DYNA INTERN> 659.59015 941.43432 0.00000 396.12743 298.72501 DYNA EXTERN> -1878.46892 -3702.01519 0.00000 -2541.58014 0.00000 DYNA PRESS> 0.00000 -1207.98245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659000 UPDECI: Nonbond update at step 659020 UPDECI: Nonbond update at step 659040 UPDECI: Nonbond update at step 659060 UPDECI: Nonbond update at step 659080 DYNA> 659100 1318.20000 -3797.72140 2021.56637 -5819.28776 296.28614 DYNA PROP> 21.41127 -3778.28956 2080.63688 19.43184 2537.08773 DYNA INTERN> 656.09798 964.39177 0.00000 367.85337 326.32587 DYNA EXTERN> -1852.08115 -3740.00355 0.00000 -2541.87205 0.00000 DYNA PRESS> 0.00000 -1691.39182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659100 UPDECI: Nonbond update at step 659120 UPDECI: Nonbond update at step 659140 UPDECI: Nonbond update at step 659160 UPDECI: Nonbond update at step 659180 DYNA> 659200 1318.40000 -3799.95237 2035.55534 -5835.50771 298.33640 DYNA PROP> 20.95090 -3779.09990 2092.62133 20.85247 1627.18455 DYNA INTERN> 636.53448 964.35869 0.00000 395.57143 307.96922 DYNA EXTERN> -1868.96976 -3722.15946 0.00000 -2548.81230 0.00000 DYNA PRESS> 0.00000 -1084.78970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 659200 1318.40000 -3799.95237 2035.55534 -5835.50771 298.33640 DYNA PROP> 20.95090 -3782.64141 2092.62133 17.31096 1627.18455 DYNA INTERN> 636.53448 964.35869 0.00000 395.57143 307.96922 DYNA EXTERN> -1868.96976 -3722.15946 0.00000 -2548.81230 0.00000 DYNA PRESS> 0.00000 -1084.78970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659200 UPDECI: Nonbond update at step 659220 UPDECI: Nonbond update at step 659240 UPDECI: Nonbond update at step 659260 UPDECI: Nonbond update at step 659280 DYNA> 659300 1318.60000 -3797.08172 2046.58361 -5843.66534 299.95274 DYNA PROP> 21.48111 -3779.54375 2106.82746 17.53797 1639.88956 DYNA INTERN> 676.92585 914.71718 0.00000 381.45051 314.61909 DYNA EXTERN> -1804.51833 -3775.69697 0.00000 -2551.16267 0.00000 DYNA PRESS> 0.00000 -1093.25971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659300 UPDECI: Nonbond update at step 659320 UPDECI: Nonbond update at step 659340 UPDECI: Nonbond update at step 659360 UPDECI: Nonbond update at step 659380 DYNA> 659400 1318.80000 -3798.51939 2066.37914 -5864.89853 302.85402 DYNA PROP> 21.25725 -3778.89239 2125.12726 19.62699 1823.03651 DYNA INTERN> 674.32717 925.77799 0.00000 398.64517 292.27168 DYNA EXTERN> -1820.61039 -3786.88857 0.00000 -2548.42158 0.00000 DYNA PRESS> 0.00000 -1215.35767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 659400 1318.80000 -3798.51939 2066.37914 -5864.89853 302.85402 DYNA PROP> 21.25725 -3778.29714 2125.12726 20.22225 1823.03651 DYNA INTERN> 674.32717 925.77799 0.00000 398.64517 292.27168 DYNA EXTERN> -1820.61039 -3786.88857 0.00000 -2548.42158 0.00000 DYNA PRESS> 0.00000 -1215.35767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659400 UPDECI: Nonbond update at step 659420 UPDECI: Nonbond update at step 659440 UPDECI: Nonbond update at step 659460 UPDECI: Nonbond update at step 659480 DYNA> 659500 1319.00000 -3798.26650 2034.98984 -5833.25634 298.25352 DYNA PROP> 21.13769 -3778.08655 2093.22539 20.17994 1769.91575 DYNA INTERN> 666.65385 953.90548 0.00000 368.99237 307.62880 DYNA EXTERN> -1850.99042 -3740.40646 0.00000 -2539.03996 0.00000 DYNA PRESS> 0.00000 -1179.94383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659500 UPDECI: Nonbond update at step 659520 UPDECI: Nonbond update at step 659540 UPDECI: Nonbond update at step 659560 UPDECI: Nonbond update at step 659580 DYNA> 659600 1319.20000 -3798.20116 2058.59003 -5856.79119 301.71243 DYNA PROP> 21.00669 -3777.64330 2116.87226 20.55786 2222.32088 DYNA INTERN> 665.18107 914.94904 0.00000 396.09586 310.99206 DYNA EXTERN> -1843.95505 -3759.96349 0.00000 -2540.09067 0.00000 DYNA PRESS> 0.00000 -1481.54725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 659600 1319.20000 -3798.20116 2058.59003 -5856.79119 301.71243 DYNA PROP> 21.00669 -3776.20467 2116.87226 21.99649 2222.32088 DYNA INTERN> 665.18107 914.94904 0.00000 396.09586 310.99206 DYNA EXTERN> -1843.95505 -3759.96349 0.00000 -2540.09067 0.00000 DYNA PRESS> 0.00000 -1481.54725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659600 UPDECI: Nonbond update at step 659620 UPDECI: Nonbond update at step 659640 UPDECI: Nonbond update at step 659660 UPDECI: Nonbond update at step 659680 DYNA> 659700 1319.40000 -3799.34399 2074.57272 -5873.91671 304.05490 DYNA PROP> 21.18823 -3778.23878 2132.93197 21.10521 3067.51567 DYNA INTERN> 675.30660 898.46232 0.00000 381.29774 302.65776 DYNA EXTERN> -1826.93577 -3760.85063 0.00000 -2543.85472 0.00000 DYNA PRESS> 0.00000 -2045.01045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659700 UPDECI: Nonbond update at step 659720 UPDECI: Nonbond update at step 659740 UPDECI: Nonbond update at step 659760 UPDECI: Nonbond update at step 659780 DYNA> 659800 1319.60000 -3799.32129 2048.90401 -5848.22530 300.29282 DYNA PROP> 21.21297 -3778.59032 2107.53761 20.73097 1937.70560 DYNA INTERN> 651.33476 958.41548 0.00000 373.81010 300.09177 DYNA EXTERN> -1819.72535 -3761.17092 0.00000 -2550.98114 0.00000 DYNA PRESS> 0.00000 -1291.80373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 659800 1319.60000 -3799.32129 2048.90401 -5848.22530 300.29282 DYNA PROP> 21.21297 -3775.42337 2107.53761 23.89792 1937.70560 DYNA INTERN> 651.33476 958.41548 0.00000 373.81010 300.09177 DYNA EXTERN> -1819.72535 -3761.17092 0.00000 -2550.98114 0.00000 DYNA PRESS> 0.00000 -1291.80373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659800 UPDECI: Nonbond update at step 659820 UPDECI: Nonbond update at step 659840 UPDECI: Nonbond update at step 659860 UPDECI: Nonbond update at step 659880 DYNA> 659900 1319.80000 -3796.83147 2042.97553 -5839.80700 299.42393 DYNA PROP> 21.30396 -3777.96011 2102.46014 18.87136 1286.09925 DYNA INTERN> 661.68972 956.62054 0.00000 378.20689 310.90797 DYNA EXTERN> -1843.71222 -3763.11762 0.00000 -2540.40229 0.00000 DYNA PRESS> 0.00000 -857.39950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 659900 UPDECI: Nonbond update at step 659920 UPDECI: Nonbond update at step 659940 UPDECI: Nonbond update at step 659960 UPDECI: Nonbond update at step 659980 DYNA> 660000 1320.00000 -3796.53507 2018.61053 -5815.14560 295.85293 DYNA PROP> 21.21649 -3776.93692 2076.94282 19.59814 1272.63471 DYNA INTERN> 662.98107 938.86058 0.00000 379.26318 323.29809 DYNA EXTERN> -1823.50149 -3768.82235 0.00000 -2527.22469 0.00000 DYNA PRESS> 0.00000 -848.42314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1320.00000 -3798.04018 2040.35967 -5838.39985 299.04054 AVER PROP> 21.26040 -3778.41478 2099.24431 19.62540 2166.76263 AVER INTERN> 664.87006 946.95559 0.00000 377.12383 307.21293 AVER EXTERN> -1845.11185 -3744.19913 0.00000 -2545.25127 0.00000 AVER PRESS> 0.00000 -1444.50842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1320.00000 1.33679 24.63688 25.41816 3.61085 FLUC PROP> 0.24218 0.71981 23.92529 1.26514 718.34769 FLUC INTERN> 18.01954 20.54116 0.00000 12.66567 11.23414 FLUC EXTERN> 19.40816 20.85029 0.00000 8.12866 0.00000 FLUC PRESS> 0.00000 478.89846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.24897896E-03 1.24897896E-03 E AT STEP 0 : -3779.0399 -3779.0399 CORR. COEFFICIENT : 0.50089611 0.50089611 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 660000 1320.00000 -3796.53507 2018.61053 -5815.14560 295.85293 DYNA PROP> 21.21649 -3777.34305 2076.94282 19.19202 1272.63471 DYNA INTERN> 662.98107 938.86058 0.00000 379.26318 323.29809 DYNA EXTERN> -1823.50149 -3768.82235 0.00000 -2527.22469 0.00000 DYNA PRESS> 0.00000 -848.42314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660000 UPDECI: Nonbond update at step 660020 UPDECI: Nonbond update at step 660040 UPDECI: Nonbond update at step 660060 UPDECI: Nonbond update at step 660080 DYNA> 660100 1320.20000 -3794.76188 2016.52753 -5811.28941 295.54764 DYNA PROP> 21.59254 -3777.02935 2076.68573 17.73253 3662.86401 DYNA INTERN> 705.27998 971.50333 0.00000 370.42451 301.71814 DYNA EXTERN> -1877.76094 -3751.22614 0.00000 -2531.22830 0.00000 DYNA PRESS> 0.00000 -2441.90934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660100 UPDECI: Nonbond update at step 660120 UPDECI: Nonbond update at step 660140 UPDECI: Nonbond update at step 660160 UPDECI: Nonbond update at step 660180 DYNA> 660200 1320.40000 -3795.20753 2024.45797 -5819.66550 296.70994 DYNA PROP> 21.19651 -3776.62920 2083.10561 18.57833 3019.36892 DYNA INTERN> 653.47016 987.70324 0.00000 382.58686 315.35375 DYNA EXTERN> -1893.94372 -3749.48708 0.00000 -2515.34871 0.00000 DYNA PRESS> 0.00000 -2012.91261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 660200 1320.40000 -3795.20753 2024.45797 -5819.66550 296.70994 DYNA PROP> 21.19651 -3771.37179 2083.10561 23.83574 3019.36892 DYNA INTERN> 653.47016 987.70324 0.00000 382.58686 315.35375 DYNA EXTERN> -1893.94372 -3749.48708 0.00000 -2515.34871 0.00000 DYNA PRESS> 0.00000 -2012.91261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660200 UPDECI: Nonbond update at step 660220 UPDECI: Nonbond update at step 660240 UPDECI: Nonbond update at step 660260 UPDECI: Nonbond update at step 660280 DYNA> 660300 1320.60000 -3795.39158 2059.52421 -5854.91579 301.84935 DYNA PROP> 20.90396 -3776.06777 2117.01554 19.32381 1977.00482 DYNA INTERN> 641.87787 967.47218 0.00000 377.97456 300.06085 DYNA EXTERN> -1870.38351 -3756.55544 0.00000 -2515.36230 0.00000 DYNA PRESS> 0.00000 -1318.00321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660300 UPDECI: Nonbond update at step 660320 UPDECI: Nonbond update at step 660340 UPDECI: Nonbond update at step 660360 UPDECI: Nonbond update at step 660380 DYNA> 660400 1320.80000 -3793.85992 2030.58537 -5824.44529 297.60799 DYNA PROP> 21.20368 -3775.31224 2088.96833 18.54768 1067.15697 DYNA INTERN> 667.28863 940.91817 0.00000 376.48743 309.98696 DYNA EXTERN> -1879.38890 -3729.35691 0.00000 -2510.38066 0.00000 DYNA PRESS> 0.00000 -711.43798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 660400 1320.80000 -3793.85992 2030.58537 -5824.44529 297.60799 DYNA PROP> 21.20368 -3777.70495 2088.96833 16.15496 1067.15697 DYNA INTERN> 667.28863 940.91817 0.00000 376.48743 309.98696 DYNA EXTERN> -1879.38890 -3729.35691 0.00000 -2510.38066 0.00000 DYNA PRESS> 0.00000 -711.43798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660400 UPDECI: Nonbond update at step 660420 UPDECI: Nonbond update at step 660440 UPDECI: Nonbond update at step 660460 UPDECI: Nonbond update at step 660480 DYNA> 660500 1321.00000 -3794.94249 2100.58206 -5895.52454 307.86689 DYNA PROP> 20.94514 -3775.40752 2157.54618 19.53497 1128.25239 DYNA INTERN> 638.88801 916.95651 0.00000 373.03689 275.51159 DYNA EXTERN> -1859.72790 -3722.48400 0.00000 -2517.70565 0.00000 DYNA PRESS> 0.00000 -752.16826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660500 UPDECI: Nonbond update at step 660520 UPDECI: Nonbond update at step 660540 UPDECI: Nonbond update at step 660560 UPDECI: Nonbond update at step 660580 DYNA> 660600 1321.20000 -3794.17845 2035.31728 -5829.49573 298.30151 DYNA PROP> 21.10999 -3774.87448 2092.16816 19.30397 1099.75536 DYNA INTERN> 637.83266 964.93072 0.00000 384.44395 321.53925 DYNA EXTERN> -1876.02751 -3744.42834 0.00000 -2517.78646 0.00000 DYNA PRESS> 0.00000 -733.17024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 660600 1321.20000 -3794.17845 2035.31728 -5829.49573 298.30151 DYNA PROP> 21.10999 -3779.14374 2092.16816 15.03471 1099.75536 DYNA INTERN> 637.83266 964.93072 0.00000 384.44395 321.53925 DYNA EXTERN> -1876.02751 -3744.42834 0.00000 -2517.78646 0.00000 DYNA PRESS> 0.00000 -733.17024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660600 UPDECI: Nonbond update at step 660620 UPDECI: Nonbond update at step 660640 UPDECI: Nonbond update at step 660660 UPDECI: Nonbond update at step 660680 DYNA> 660700 1321.40000 -3791.72555 2026.10892 -5817.83447 296.95191 DYNA PROP> 21.17361 -3775.26844 2085.40108 16.45711 1358.12913 DYNA INTERN> 680.96686 979.80103 0.00000 364.66857 293.37185 DYNA EXTERN> -1884.80926 -3702.92015 0.00000 -2548.91338 0.00000 DYNA PRESS> 0.00000 -905.41942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660700 UPDECI: Nonbond update at step 660720 UPDECI: Nonbond update at step 660740 UPDECI: Nonbond update at step 660760 UPDECI: Nonbond update at step 660780 DYNA> 660800 1321.60000 -3796.18031 2024.02204 -5820.20235 296.64605 DYNA PROP> 21.08612 -3775.52948 2080.75531 20.65083 3166.98800 DYNA INTERN> 693.89084 908.83994 0.00000 372.20178 303.05203 DYNA EXTERN> -1858.20249 -3708.96621 0.00000 -2531.01824 0.00000 DYNA PRESS> 0.00000 -2111.32533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 660800 1321.60000 -3796.18031 2024.02204 -5820.20235 296.64605 DYNA PROP> 21.08612 -3779.52860 2080.75531 16.65172 3166.98800 DYNA INTERN> 693.89084 908.83994 0.00000 372.20178 303.05203 DYNA EXTERN> -1858.20249 -3708.96621 0.00000 -2531.01824 0.00000 DYNA PRESS> 0.00000 -2111.32533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660800 UPDECI: Nonbond update at step 660820 UPDECI: Nonbond update at step 660840 UPDECI: Nonbond update at step 660860 UPDECI: Nonbond update at step 660880 DYNA> 660900 1321.80000 -3794.74214 2009.25316 -5803.99531 294.48149 DYNA PROP> 21.33444 -3776.58603 2068.48505 18.15611 3510.38151 DYNA INTERN> 685.93268 967.40175 0.00000 349.95696 288.00168 DYNA EXTERN> -1862.47951 -3689.32892 0.00000 -2543.47996 0.00000 DYNA PRESS> 0.00000 -2340.25434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 660900 UPDECI: Nonbond update at step 660920 UPDECI: Nonbond update at step 660940 UPDECI: Nonbond update at step 660960 UPDECI: Nonbond update at step 660980 DYNA> 661000 1322.00000 -3797.76115 2042.87275 -5840.63389 299.40886 DYNA PROP> 20.72576 -3776.21298 2099.04971 21.54817 142.64273 DYNA INTERN> 622.94431 938.69974 0.00000 351.24243 307.46162 DYNA EXTERN> -1812.50666 -3698.78651 0.00000 -2549.68882 0.00000 DYNA PRESS> 0.00000 -95.09515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1322.00000 -3795.08774 2042.89722 -5837.98496 299.41245 AVER PROP> 21.05970 -3775.83293 2100.64133 19.25481 1981.58678 AVER INTERN> 657.08844 949.97611 0.00000 373.11898 307.02068 AVER EXTERN> -1868.50244 -3730.52669 0.00000 -2526.16005 0.00000 AVER PRESS> 0.00000 -1321.05785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1322.00000 1.37755 24.67718 25.26241 3.61675 FLUC PROP> 0.22859 0.75876 23.99539 1.16743 754.84312 FLUC INTERN> 18.69077 20.92864 0.00000 13.08883 12.06718 FLUC EXTERN> 21.91360 22.12418 0.00000 13.13490 0.00000 FLUC PRESS> 0.00000 503.22875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.32769526E-04 9.32769526E-04 E AT STEP 0 : -3776.2998 -3776.2998 CORR. COEFFICIENT : 0.35487678 0.35487678 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 661000 1322.00000 -3797.76115 2042.87275 -5840.63389 299.40886 DYNA PROP> 20.72576 -3762.35559 2099.04971 35.40555 142.64273 DYNA INTERN> 622.94431 938.69974 0.00000 351.24243 307.46162 DYNA EXTERN> -1812.50666 -3698.78651 0.00000 -2549.68882 0.00000 DYNA PRESS> 0.00000 -95.09515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661000 UPDECI: Nonbond update at step 661020 UPDECI: Nonbond update at step 661040 UPDECI: Nonbond update at step 661060 UPDECI: Nonbond update at step 661080 DYNA> 661100 1322.20000 -3796.76751 2035.81713 -5832.58464 298.37477 DYNA PROP> 20.81387 -3776.51169 2092.31040 20.25582 2039.55524 DYNA INTERN> 635.16386 962.31657 0.00000 368.03802 308.46442 DYNA EXTERN> -1856.74015 -3700.91070 0.00000 -2548.91666 0.00000 DYNA PRESS> 0.00000 -1359.70349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661100 UPDECI: Nonbond update at step 661120 UPDECI: Nonbond update at step 661140 UPDECI: Nonbond update at step 661160 UPDECI: Nonbond update at step 661180 DYNA> 661200 1322.40000 -3795.62208 2020.83560 -5816.45768 296.17904 DYNA PROP> 20.98108 -3776.07196 2077.62944 19.55012 3453.80019 DYNA INTERN> 674.48679 940.82924 0.00000 365.94805 318.50632 DYNA EXTERN> -1863.08365 -3708.36510 0.00000 -2544.77933 0.00000 DYNA PRESS> 0.00000 -2302.53346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 661200 1322.40000 -3795.62208 2020.83560 -5816.45768 296.17904 DYNA PROP> 20.98108 -3782.32651 2077.62944 13.29557 3453.80019 DYNA INTERN> 674.48679 940.82924 0.00000 365.94805 318.50632 DYNA EXTERN> -1863.08365 -3708.36510 0.00000 -2544.77933 0.00000 DYNA PRESS> 0.00000 -2302.53346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661200 UPDECI: Nonbond update at step 661220 UPDECI: Nonbond update at step 661240 UPDECI: Nonbond update at step 661260 UPDECI: Nonbond update at step 661280 DYNA> 661300 1322.60000 -3795.32468 2048.09377 -5843.41845 300.17407 DYNA PROP> 21.05353 -3775.86476 2105.54933 19.45992 2572.19700 DYNA INTERN> 644.17762 920.21657 0.00000 376.16005 327.41374 DYNA EXTERN> -1860.96817 -3708.34871 0.00000 -2542.06955 0.00000 DYNA PRESS> 0.00000 -1714.79800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661300 UPDECI: Nonbond update at step 661320 UPDECI: Nonbond update at step 661340 UPDECI: Nonbond update at step 661360 UPDECI: Nonbond update at step 661380 DYNA> 661400 1322.80000 -3797.87115 2067.01291 -5864.88406 302.94691 DYNA PROP> 20.71042 -3776.35531 2122.39777 21.51585 2164.95546 DYNA INTERN> 649.07828 935.97881 0.00000 363.80406 308.44657 DYNA EXTERN> -1859.58892 -3715.64110 0.00000 -2546.96176 0.00000 DYNA PRESS> 0.00000 -1443.30364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 661400 1322.80000 -3797.87115 2067.01291 -5864.88406 302.94691 DYNA PROP> 20.71042 -3775.54093 2122.39777 22.33022 2164.95546 DYNA INTERN> 649.07828 935.97881 0.00000 363.80406 308.44657 DYNA EXTERN> -1859.58892 -3715.64110 0.00000 -2546.96176 0.00000 DYNA PRESS> 0.00000 -1443.30364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661400 UPDECI: Nonbond update at step 661420 UPDECI: Nonbond update at step 661440 UPDECI: Nonbond update at step 661460 UPDECI: Nonbond update at step 661480 DYNA> 661500 1323.00000 -3792.85517 1994.49510 -5787.35027 292.31851 DYNA PROP> 21.39189 -3776.13986 2054.56266 16.71530 3374.30939 DYNA INTERN> 681.32442 966.76966 0.00000 391.02652 323.05131 DYNA EXTERN> -1888.85353 -3719.89984 0.00000 -2540.76880 0.00000 DYNA PRESS> 0.00000 -2249.53959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661500 UPDECI: Nonbond update at step 661520 UPDECI: Nonbond update at step 661540 UPDECI: Nonbond update at step 661560 UPDECI: Nonbond update at step 661580 DYNA> 661600 1323.20000 -3795.86598 2071.52069 -5867.38668 303.60758 DYNA PROP> 20.72664 -3775.11015 2127.49895 20.75584 1499.97347 DYNA INTERN> 631.04523 972.75811 0.00000 359.04681 307.13950 DYNA EXTERN> -1879.59145 -3717.54183 0.00000 -2540.24304 0.00000 DYNA PRESS> 0.00000 -999.98231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 661600 1323.20000 -3795.86598 2071.52069 -5867.38668 303.60758 DYNA PROP> 20.72664 -3777.65615 2127.49895 18.20984 1499.97347 DYNA INTERN> 631.04523 972.75811 0.00000 359.04681 307.13950 DYNA EXTERN> -1879.59145 -3717.54183 0.00000 -2540.24304 0.00000 DYNA PRESS> 0.00000 -999.98231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661600 UPDECI: Nonbond update at step 661620 UPDECI: Nonbond update at step 661640 UPDECI: Nonbond update at step 661660 UPDECI: Nonbond update at step 661680 DYNA> 661700 1323.40000 -3794.16521 2048.69022 -5842.85543 300.26149 DYNA PROP> 21.20373 -3774.95997 2106.61201 19.20524 1899.95654 DYNA INTERN> 660.72166 929.92045 0.00000 364.19871 300.38526 DYNA EXTERN> -1883.69953 -3693.29998 0.00000 -2521.08201 0.00000 DYNA PRESS> 0.00000 -1266.63769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661700 UPDECI: Nonbond update at step 661720 UPDECI: Nonbond update at step 661740 UPDECI: Nonbond update at step 661760 UPDECI: Nonbond update at step 661780 DYNA> 661800 1323.60000 -3793.64451 2037.74265 -5831.38716 298.65698 DYNA PROP> 20.99145 -3774.18818 2095.21404 19.45633 3668.62581 DYNA INTERN> 646.72880 949.97026 0.00000 399.37250 298.30121 DYNA EXTERN> -1857.17380 -3753.34946 0.00000 -2515.23666 0.00000 DYNA PRESS> 0.00000 -2445.75054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 661800 1323.60000 -3793.64451 2037.74265 -5831.38716 298.65698 DYNA PROP> 20.99145 -3776.72219 2095.21404 16.92232 3668.62581 DYNA INTERN> 646.72880 949.97026 0.00000 399.37250 298.30121 DYNA EXTERN> -1857.17380 -3753.34946 0.00000 -2515.23666 0.00000 DYNA PRESS> 0.00000 -2445.75054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661800 UPDECI: Nonbond update at step 661820 UPDECI: Nonbond update at step 661840 UPDECI: Nonbond update at step 661860 UPDECI: Nonbond update at step 661880 DYNA> 661900 1323.80000 -3792.75601 2057.02516 -5849.78116 301.48308 DYNA PROP> 21.09480 -3774.75145 2115.23682 18.00456 2249.44147 DYNA INTERN> 659.51303 945.10319 0.00000 384.78985 304.42415 DYNA EXTERN> -1900.46353 -3713.15209 0.00000 -2529.99576 0.00000 DYNA PRESS> 0.00000 -1499.62765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 661900 UPDECI: Nonbond update at step 661920 UPDECI: Nonbond update at step 661940 UPDECI: Nonbond update at step 661960 UPDECI: Nonbond update at step 661980 DYNA> 662000 1324.00000 -3793.81611 2031.02244 -5824.83855 297.67205 DYNA PROP> 21.00325 -3774.35742 2088.76315 19.45869 2633.68230 DYNA INTERN> 680.33579 934.12361 0.00000 391.61935 300.72493 DYNA EXTERN> -1864.25341 -3731.27372 0.00000 -2536.11510 0.00000 DYNA PRESS> 0.00000 -1755.78820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1324.00000 -3794.63881 2039.71235 -5834.35116 298.94567 AVER PROP> 21.00317 -3775.45645 2097.28026 19.18235 2128.66415 AVER INTERN> 655.63841 945.74032 0.00000 374.43809 313.34991 AVER EXTERN> -1867.66988 -3719.24790 0.00000 -2536.60012 0.00000 AVER PRESS> 0.00000 -1419.10943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1324.00000 1.55897 26.02122 26.81702 3.81374 FLUC PROP> 0.25061 0.88534 25.17289 1.41611 787.71368 FLUC INTERN> 18.17853 20.85839 0.00000 13.14112 11.32078 FLUC EXTERN> 17.03959 15.19458 0.00000 11.75231 0.00000 FLUC PRESS> 0.00000 525.14246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.76673780E-03 2.76673780E-03 E AT STEP 0 : -3776.8412 -3776.8412 CORR. COEFFICIENT : 0.90212766 0.90212766 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 662000 1324.00000 -3793.81611 2031.02244 -5824.83855 297.67205 DYNA PROP> 21.00325 -3773.23233 2088.76315 20.58378 2633.68230 DYNA INTERN> 680.33579 934.12361 0.00000 391.61935 300.72493 DYNA EXTERN> -1864.25341 -3731.27372 0.00000 -2536.11510 0.00000 DYNA PRESS> 0.00000 -1755.78820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662000 UPDECI: Nonbond update at step 662020 UPDECI: Nonbond update at step 662040 UPDECI: Nonbond update at step 662060 UPDECI: Nonbond update at step 662080 DYNA> 662100 1324.20000 -3793.36963 2016.66301 -5810.03264 295.56749 DYNA PROP> 21.14639 -3774.86829 2074.35156 18.50134 2336.64645 DYNA INTERN> 684.40650 944.65570 0.00000 375.45306 291.11597 DYNA EXTERN> -1856.97491 -3715.73059 0.00000 -2532.95837 0.00000 DYNA PRESS> 0.00000 -1557.76430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662100 UPDECI: Nonbond update at step 662120 UPDECI: Nonbond update at step 662140 UPDECI: Nonbond update at step 662160 UPDECI: Nonbond update at step 662180 DYNA> 662200 1324.40000 -3792.95841 2030.07133 -5823.02975 297.53265 DYNA PROP> 21.27348 -3775.05082 2088.68757 17.90759 1334.29008 DYNA INTERN> 693.44960 933.57448 0.00000 367.55272 286.17306 DYNA EXTERN> -1849.39524 -3722.54726 0.00000 -2531.83710 0.00000 DYNA PRESS> 0.00000 -889.52672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 662200 1324.40000 -3792.95841 2030.07133 -5823.02975 297.53265 DYNA PROP> 21.27348 -3774.26196 2088.68757 18.69646 1334.29008 DYNA INTERN> 693.44960 933.57448 0.00000 367.55272 286.17306 DYNA EXTERN> -1849.39524 -3722.54726 0.00000 -2531.83710 0.00000 DYNA PRESS> 0.00000 -889.52672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662200 UPDECI: Nonbond update at step 662220 UPDECI: Nonbond update at step 662240 UPDECI: Nonbond update at step 662260 UPDECI: Nonbond update at step 662280 DYNA> 662300 1324.60000 -3793.95567 2054.91032 -5848.86600 301.17312 DYNA PROP> 20.95217 -3774.58839 2112.42255 19.36728 1850.72410 DYNA INTERN> 635.63295 954.89435 0.00000 364.23760 301.43122 DYNA EXTERN> -1839.79349 -3736.53690 0.00000 -2528.73172 0.00000 DYNA PRESS> 0.00000 -1233.81607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662300 UPDECI: Nonbond update at step 662320 UPDECI: Nonbond update at step 662340 UPDECI: Nonbond update at step 662360 UPDECI: Nonbond update at step 662380 DYNA> 662400 1324.80000 -3794.29384 2003.77662 -5798.07046 293.67883 DYNA PROP> 21.02451 -3775.20578 2061.71515 19.08806 3682.68669 DYNA INTERN> 650.14765 962.86872 0.00000 398.39585 318.67652 DYNA EXTERN> -1883.44368 -3699.28253 0.00000 -2545.43299 0.00000 DYNA PRESS> 0.00000 -2455.12446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 662400 1324.80000 -3794.29384 2003.77662 -5798.07046 293.67883 DYNA PROP> 21.02451 -3768.03071 2061.71515 26.26314 3682.68669 DYNA INTERN> 650.14765 962.86872 0.00000 398.39585 318.67652 DYNA EXTERN> -1883.44368 -3699.28253 0.00000 -2545.43299 0.00000 DYNA PRESS> 0.00000 -2455.12446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662400 UPDECI: Nonbond update at step 662420 UPDECI: Nonbond update at step 662440 UPDECI: Nonbond update at step 662460 UPDECI: Nonbond update at step 662480 DYNA> 662500 1325.00000 -3794.65455 2033.04559 -5827.70015 297.96857 DYNA PROP> 20.88980 -3775.16928 2089.94056 19.48527 1528.43459 DYNA INTERN> 643.85236 930.67053 0.00000 382.52733 323.49953 DYNA EXTERN> -1820.17730 -3759.62667 0.00000 -2528.44594 0.00000 DYNA PRESS> 0.00000 -1018.95639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662500 UPDECI: Nonbond update at step 662520 UPDECI: Nonbond update at step 662540 UPDECI: Nonbond update at step 662560 UPDECI: Nonbond update at step 662580 DYNA> 662600 1325.20000 -3792.10145 2024.31896 -5816.42041 296.68957 DYNA PROP> 21.56026 -3775.60456 2084.20046 16.49689 1928.24327 DYNA INTERN> 665.90977 962.94656 0.00000 359.33420 300.14727 DYNA EXTERN> -1853.52291 -3717.01460 0.00000 -2534.22071 0.00000 DYNA PRESS> 0.00000 -1285.49551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 662600 1325.20000 -3792.10145 2024.31896 -5816.42041 296.68957 DYNA PROP> 21.56026 -3774.74314 2084.20046 17.35831 1928.24327 DYNA INTERN> 665.90977 962.94656 0.00000 359.33420 300.14727 DYNA EXTERN> -1853.52291 -3717.01460 0.00000 -2534.22071 0.00000 DYNA PRESS> 0.00000 -1285.49551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662600 UPDECI: Nonbond update at step 662620 UPDECI: Nonbond update at step 662640 UPDECI: Nonbond update at step 662660 UPDECI: Nonbond update at step 662680 DYNA> 662700 1325.40000 -3793.29402 2010.40150 -5803.69552 294.64979 DYNA PROP> 21.24341 -3775.52392 2068.99867 17.77010 3149.36113 DYNA INTERN> 682.91965 927.72966 0.00000 370.14283 309.76798 DYNA EXTERN> -1846.79804 -3705.15008 0.00000 -2542.30751 0.00000 DYNA PRESS> 0.00000 -2099.57409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662700 UPDECI: Nonbond update at step 662720 UPDECI: Nonbond update at step 662740 UPDECI: Nonbond update at step 662760 UPDECI: Nonbond update at step 662780 DYNA> 662800 1325.60000 -3795.65968 2037.56674 -5833.22642 298.63120 DYNA PROP> 21.09184 -3775.80925 2095.04636 19.85043 3471.63295 DYNA INTERN> 655.09525 950.75432 0.00000 369.76848 305.19278 DYNA EXTERN> -1886.03097 -3672.69675 0.00000 -2555.30955 0.00000 DYNA PRESS> 0.00000 -2314.42196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 662800 1325.60000 -3795.65968 2037.56674 -5833.22642 298.63120 DYNA PROP> 21.09184 -3779.76479 2095.04636 15.89489 3471.63295 DYNA INTERN> 655.09525 950.75432 0.00000 369.76848 305.19278 DYNA EXTERN> -1886.03097 -3672.69675 0.00000 -2555.30955 0.00000 DYNA PRESS> 0.00000 -2314.42196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662800 UPDECI: Nonbond update at step 662820 UPDECI: Nonbond update at step 662840 UPDECI: Nonbond update at step 662860 UPDECI: Nonbond update at step 662880 DYNA> 662900 1325.80000 -3794.32358 2029.20847 -5823.53205 297.40619 DYNA PROP> 21.01007 -3774.77276 2086.15533 19.55082 2725.24144 DYNA INTERN> 654.61923 936.07435 0.00000 381.93368 320.53453 DYNA EXTERN> -1820.62390 -3744.22060 0.00000 -2551.84934 0.00000 DYNA PRESS> 0.00000 -1816.82763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 662900 UPDECI: Nonbond update at step 662920 UPDECI: Nonbond update at step 662940 UPDECI: Nonbond update at step 662960 UPDECI: Nonbond update at step 662980 DYNA> 663000 1326.00000 -3792.72322 2016.26261 -5808.98583 295.50881 DYNA PROP> 21.08788 -3773.89014 2074.15880 18.83308 2068.92128 DYNA INTERN> 628.34784 976.79951 0.00000 380.80972 317.18841 DYNA EXTERN> -1860.06475 -3710.09515 0.00000 -2541.97141 0.00000 DYNA PRESS> 0.00000 -1379.28085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1326.00000 -3794.19079 2030.51060 -5824.70139 297.59703 AVER PROP> 21.03698 -3775.00408 2088.07322 19.18671 2132.94290 AVER INTERN> 657.34183 942.22636 0.00000 376.80406 308.65934 AVER EXTERN> -1854.23210 -3716.26692 0.00000 -2539.23396 0.00000 AVER PRESS> 0.00000 -1421.96193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1326.00000 1.19392 25.57407 26.15660 3.74820 FLUC PROP> 0.20972 0.52486 24.91984 1.17475 640.89351 FLUC INTERN> 17.77343 20.44527 0.00000 11.37389 12.46360 FLUC EXTERN> 19.05837 19.71256 0.00000 8.44704 0.00000 FLUC PRESS> 0.00000 427.26234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.12456045E-04 -4.12456045E-04 E AT STEP 0 : -3774.7976 -3774.7976 CORR. COEFFICIENT : -0.22685255 -0.22685255 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 663000 1326.00000 -3792.72322 2016.26261 -5808.98583 295.50881 DYNA PROP> 21.08788 -3773.32301 2074.15880 19.40021 2068.92128 DYNA INTERN> 628.34784 976.79951 0.00000 380.80972 317.18841 DYNA EXTERN> -1860.06475 -3710.09515 0.00000 -2541.97141 0.00000 DYNA PRESS> 0.00000 -1379.28085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663000 UPDECI: Nonbond update at step 663020 UPDECI: Nonbond update at step 663040 UPDECI: Nonbond update at step 663060 UPDECI: Nonbond update at step 663080 DYNA> 663100 1326.20000 -3791.86387 2033.30480 -5825.16867 298.00656 DYNA PROP> 21.03533 -3773.50573 2091.03609 18.35813 1335.05254 DYNA INTERN> 642.86140 939.93390 0.00000 408.03215 290.43371 DYNA EXTERN> -1865.81113 -3713.66921 0.00000 -2526.94949 0.00000 DYNA PRESS> 0.00000 -890.03503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663100 UPDECI: Nonbond update at step 663120 UPDECI: Nonbond update at step 663140 UPDECI: Nonbond update at step 663160 UPDECI: Nonbond update at step 663180 DYNA> 663200 1326.40000 -3793.05063 2018.91507 -5811.96570 295.89756 DYNA PROP> 21.01132 -3773.57100 2076.37054 19.47963 601.34367 DYNA INTERN> 653.79936 926.74286 0.00000 388.13493 299.28865 DYNA EXTERN> -1836.79009 -3715.86731 0.00000 -2527.27410 0.00000 DYNA PRESS> 0.00000 -400.89578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 663200 1326.40000 -3793.05063 2018.91507 -5811.96570 295.89756 DYNA PROP> 21.01132 -3769.17318 2076.37054 23.87744 601.34367 DYNA INTERN> 653.79936 926.74286 0.00000 388.13493 299.28865 DYNA EXTERN> -1836.79009 -3715.86731 0.00000 -2527.27410 0.00000 DYNA PRESS> 0.00000 -400.89578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663200 UPDECI: Nonbond update at step 663220 UPDECI: Nonbond update at step 663240 UPDECI: Nonbond update at step 663260 UPDECI: Nonbond update at step 663280 DYNA> 663300 1326.60000 -3793.80593 2031.25025 -5825.05618 297.70544 DYNA PROP> 20.99836 -3774.09721 2087.99908 19.70873 2280.45540 DYNA INTERN> 672.84174 919.51767 0.00000 380.75369 318.23288 DYNA EXTERN> -1849.54025 -3733.22437 0.00000 -2533.63753 0.00000 DYNA PRESS> 0.00000 -1520.30360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663300 UPDECI: Nonbond update at step 663320 UPDECI: Nonbond update at step 663340 UPDECI: Nonbond update at step 663360 UPDECI: Nonbond update at step 663380 DYNA> 663400 1326.80000 -3792.82330 2038.52034 -5831.34364 298.77096 DYNA PROP> 21.06667 -3773.78094 2096.06681 19.04236 1945.93774 DYNA INTERN> 678.65139 904.40700 0.00000 401.98828 295.13624 DYNA EXTERN> -1866.98367 -3721.37367 0.00000 -2523.16920 0.00000 DYNA PRESS> 0.00000 -1297.29183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 663400 1326.80000 -3792.82330 2038.52034 -5831.34364 298.77096 DYNA PROP> 21.06667 -3771.35639 2096.06681 21.46691 1945.93774 DYNA INTERN> 678.65139 904.40700 0.00000 401.98828 295.13624 DYNA EXTERN> -1866.98367 -3721.37367 0.00000 -2523.16920 0.00000 DYNA PRESS> 0.00000 -1297.29183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663400 UPDECI: Nonbond update at step 663420 UPDECI: Nonbond update at step 663440 UPDECI: Nonbond update at step 663460 UPDECI: Nonbond update at step 663480 DYNA> 663500 1327.00000 -3793.67145 2052.79026 -5846.46171 300.86240 DYNA PROP> 20.94666 -3774.24853 2109.70515 19.42291 1587.46383 DYNA INTERN> 652.79428 921.58857 0.00000 400.75639 292.92502 DYNA EXTERN> -1847.63782 -3732.54049 0.00000 -2534.34765 0.00000 DYNA PRESS> 0.00000 -1058.30922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663500 UPDECI: Nonbond update at step 663520 UPDECI: Nonbond update at step 663540 UPDECI: Nonbond update at step 663560 UPDECI: Nonbond update at step 663580 DYNA> 663600 1327.20000 -3793.04279 2029.66245 -5822.70524 297.47273 DYNA PROP> 21.12950 -3774.35504 2087.54840 18.68775 2094.48246 DYNA INTERN> 644.61290 927.43753 0.00000 375.78592 324.50157 DYNA EXTERN> -1820.51225 -3735.40324 0.00000 -2539.12766 0.00000 DYNA PRESS> 0.00000 -1396.32164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 663600 1327.20000 -3793.04279 2029.66245 -5822.70524 297.47273 DYNA PROP> 21.12950 -3776.42706 2087.54840 16.61572 2094.48246 DYNA INTERN> 644.61290 927.43753 0.00000 375.78592 324.50157 DYNA EXTERN> -1820.51225 -3735.40324 0.00000 -2539.12766 0.00000 DYNA PRESS> 0.00000 -1396.32164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663600 UPDECI: Nonbond update at step 663620 UPDECI: Nonbond update at step 663640 UPDECI: Nonbond update at step 663660 UPDECI: Nonbond update at step 663680 DYNA> 663700 1327.40000 -3794.49998 2050.66504 -5845.16502 300.55092 DYNA PROP> 20.83022 -3774.39789 2107.29064 20.10209 3030.07436 DYNA INTERN> 631.14562 946.63386 0.00000 364.58404 309.65871 DYNA EXTERN> -1827.33509 -3723.78617 0.00000 -2546.06597 0.00000 DYNA PRESS> 0.00000 -2020.04958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663700 UPDECI: Nonbond update at step 663720 UPDECI: Nonbond update at step 663740 UPDECI: Nonbond update at step 663760 UPDECI: Nonbond update at step 663780 DYNA> 663800 1327.60000 -3796.00756 2044.86001 -5840.86757 299.70012 DYNA PROP> 20.79327 -3774.96896 2101.04457 21.03860 1741.05716 DYNA INTERN> 634.24590 965.83876 0.00000 348.79600 297.70692 DYNA EXTERN> -1837.16135 -3694.19883 0.00000 -2556.09496 0.00000 DYNA PRESS> 0.00000 -1160.70478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 663800 1327.60000 -3796.00756 2044.86001 -5840.86757 299.70012 DYNA PROP> 20.79327 -3772.62788 2101.04457 23.37968 1741.05716 DYNA INTERN> 634.24590 965.83876 0.00000 348.79600 297.70692 DYNA EXTERN> -1837.16135 -3694.19883 0.00000 -2556.09496 0.00000 DYNA PRESS> 0.00000 -1160.70478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663800 UPDECI: Nonbond update at step 663820 UPDECI: Nonbond update at step 663840 UPDECI: Nonbond update at step 663860 UPDECI: Nonbond update at step 663880 DYNA> 663900 1327.80000 -3795.28379 2035.28305 -5830.56685 298.29650 DYNA PROP> 20.95132 -3775.49463 2092.51322 19.78917 2447.42275 DYNA INTERN> 635.51483 941.88656 0.00000 395.24469 320.71532 DYNA EXTERN> -1833.56947 -3717.19962 0.00000 -2573.15915 0.00000 DYNA PRESS> 0.00000 -1631.61517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 663900 UPDECI: Nonbond update at step 663920 UPDECI: Nonbond update at step 663940 UPDECI: Nonbond update at step 663960 UPDECI: Nonbond update at step 663980 DYNA> 664000 1328.00000 -3792.03911 2022.49612 -5814.53523 296.42241 DYNA PROP> 21.09757 -3773.44655 2080.30995 18.59256 2416.91116 DYNA INTERN> 651.66084 968.03645 0.00000 381.88778 302.37456 DYNA EXTERN> -1856.11499 -3717.08046 0.00000 -2545.29941 0.00000 DYNA PRESS> 0.00000 -1611.27410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1328.00000 -3793.38611 2037.54761 -5830.93372 298.62840 AVER PROP> 21.06110 -3774.20850 2095.07721 19.17761 2145.62134 AVER INTERN> 656.91738 934.92343 0.00000 380.58456 304.49429 AVER EXTERN> -1850.57717 -3714.97778 0.00000 -2542.29844 0.00000 AVER PRESS> 0.00000 -1430.41422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1328.00000 1.23903 26.24899 26.98082 3.84712 FLUC PROP> 0.22347 0.54935 25.58071 1.20653 740.73429 FLUC INTERN> 19.12662 21.56725 0.00000 14.87946 12.80088 FLUC EXTERN> 22.48005 20.01408 0.00000 13.89284 0.00000 FLUC PRESS> 0.00000 493.82286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.21645180E-03 -1.21645180E-03 E AT STEP 0 : -3773.5997 -3773.5997 CORR. COEFFICIENT : -0.63922698 -0.63922698 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 664000 1328.00000 -3792.03911 2022.49612 -5814.53523 296.42241 DYNA PROP> 21.09757 -3768.82074 2080.30995 23.21836 2416.91116 DYNA INTERN> 651.66084 968.03645 0.00000 381.88778 302.37456 DYNA EXTERN> -1856.11499 -3717.08046 0.00000 -2545.29941 0.00000 DYNA PRESS> 0.00000 -1611.27410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664000 UPDECI: Nonbond update at step 664020 UPDECI: Nonbond update at step 664040 UPDECI: Nonbond update at step 664060 UPDECI: Nonbond update at step 664080 DYNA> 664100 1328.20000 -3792.46686 2014.44139 -5806.90824 295.24189 DYNA PROP> 21.04296 -3773.18258 2071.77281 19.28428 2648.24640 DYNA INTERN> 669.17052 934.66441 0.00000 394.02296 304.84528 DYNA EXTERN> -1858.67551 -3713.93109 0.00000 -2537.00483 0.00000 DYNA PRESS> 0.00000 -1765.49760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664100 UPDECI: Nonbond update at step 664120 UPDECI: Nonbond update at step 664140 UPDECI: Nonbond update at step 664160 UPDECI: Nonbond update at step 664180 DYNA> 664200 1328.40000 -3791.20170 2079.59895 -5870.80065 304.79155 DYNA PROP> 21.17533 -3772.11563 2137.31392 19.08607 2282.98460 DYNA INTERN> 672.34041 920.18303 0.00000 374.51460 308.70892 DYNA EXTERN> -1905.29974 -3734.85868 0.00000 -2506.38920 0.00000 DYNA PRESS> 0.00000 -1521.98974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 664200 1328.40000 -3791.20170 2079.59895 -5870.80065 304.79155 DYNA PROP> 21.17533 -3771.29703 2137.31392 19.90468 2282.98460 DYNA INTERN> 672.34041 920.18303 0.00000 374.51460 308.70892 DYNA EXTERN> -1905.29974 -3734.85868 0.00000 -2506.38920 0.00000 DYNA PRESS> 0.00000 -1521.98974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664200 UPDECI: Nonbond update at step 664220 UPDECI: Nonbond update at step 664240 UPDECI: Nonbond update at step 664260 UPDECI: Nonbond update at step 664280 DYNA> 664300 1328.60000 -3790.03721 2072.55570 -5862.59291 303.75928 DYNA PROP> 21.17862 -3771.15189 2130.29705 18.88532 2454.81268 DYNA INTERN> 658.57091 934.13184 0.00000 363.16800 303.51368 DYNA EXTERN> -1928.10178 -3691.91922 0.00000 -2501.95634 0.00000 DYNA PRESS> 0.00000 -1636.54178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664300 UPDECI: Nonbond update at step 664320 UPDECI: Nonbond update at step 664340 UPDECI: Nonbond update at step 664360 UPDECI: Nonbond update at step 664380 DYNA> 664400 1328.80000 -3790.32083 2058.21406 -5848.53489 301.65733 DYNA PROP> 21.04135 -3771.17349 2115.62722 19.14734 779.79032 DYNA INTERN> 658.41869 935.10369 0.00000 378.32946 312.05641 DYNA EXTERN> -1896.02262 -3749.02964 0.00000 -2487.39088 0.00000 DYNA PRESS> 0.00000 -519.86022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 664400 1328.80000 -3790.32083 2058.21406 -5848.53489 301.65733 DYNA PROP> 21.04135 -3764.62517 2115.62722 25.69566 779.79032 DYNA INTERN> 658.41869 935.10369 0.00000 378.32946 312.05641 DYNA EXTERN> -1896.02262 -3749.02964 0.00000 -2487.39088 0.00000 DYNA PRESS> 0.00000 -519.86022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664400 UPDECI: Nonbond update at step 664420 UPDECI: Nonbond update at step 664440 UPDECI: Nonbond update at step 664460 UPDECI: Nonbond update at step 664480 DYNA> 664500 1329.00000 -3788.83641 2012.34492 -5801.18133 294.93462 DYNA PROP> 21.40834 -3770.61978 2071.16390 18.21663 1581.23343 DYNA INTERN> 696.00921 932.51572 0.00000 392.32647 307.30092 DYNA EXTERN> -1882.73131 -3750.10699 0.00000 -2496.49536 0.00000 DYNA PRESS> 0.00000 -1054.15562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664500 UPDECI: Nonbond update at step 664520 UPDECI: Nonbond update at step 664540 UPDECI: Nonbond update at step 664560 UPDECI: Nonbond update at step 664580 DYNA> 664600 1329.20000 -3790.95599 2039.33416 -5830.29016 298.89024 DYNA PROP> 21.05453 -3771.88346 2097.13989 19.07253 1709.24958 DYNA INTERN> 646.07169 980.54307 0.00000 380.97395 304.60866 DYNA EXTERN> -1894.83853 -3723.00485 0.00000 -2524.64414 0.00000 DYNA PRESS> 0.00000 -1139.49972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 664600 1329.20000 -3790.95599 2039.33416 -5830.29016 298.89024 DYNA PROP> 21.05453 -3770.07635 2097.13989 20.87965 1709.24958 DYNA INTERN> 646.07169 980.54307 0.00000 380.97395 304.60866 DYNA EXTERN> -1894.83853 -3723.00485 0.00000 -2524.64414 0.00000 DYNA PRESS> 0.00000 -1139.49972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664600 UPDECI: Nonbond update at step 664620 UPDECI: Nonbond update at step 664640 UPDECI: Nonbond update at step 664660 UPDECI: Nonbond update at step 664680 DYNA> 664700 1329.40000 -3791.95759 2038.09699 -5830.05458 298.70891 DYNA PROP> 21.24501 -3772.79746 2096.34014 19.16013 2241.56016 DYNA INTERN> 664.89817 909.63212 0.00000 385.92396 307.43635 DYNA EXTERN> -1831.66689 -3735.20814 0.00000 -2531.07015 0.00000 DYNA PRESS> 0.00000 -1494.37344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664700 UPDECI: Nonbond update at step 664720 UPDECI: Nonbond update at step 664740 UPDECI: Nonbond update at step 664760 UPDECI: Nonbond update at step 664780 DYNA> 664800 1329.60000 -3791.42068 2020.33276 -5811.75345 296.10534 DYNA PROP> 21.30398 -3773.55921 2079.09191 17.86147 1829.46376 DYNA INTERN> 648.38530 953.27636 0.00000 373.72007 305.41557 DYNA EXTERN> -1880.19563 -3677.23815 0.00000 -2535.11697 0.00000 DYNA PRESS> 0.00000 -1219.64251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 664800 1329.60000 -3791.42068 2020.33276 -5811.75345 296.10534 DYNA PROP> 21.30398 -3772.70092 2079.09191 18.71976 1829.46376 DYNA INTERN> 648.38530 953.27636 0.00000 373.72007 305.41557 DYNA EXTERN> -1880.19563 -3677.23815 0.00000 -2535.11697 0.00000 DYNA PRESS> 0.00000 -1219.64251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664800 UPDECI: Nonbond update at step 664820 UPDECI: Nonbond update at step 664840 UPDECI: Nonbond update at step 664860 UPDECI: Nonbond update at step 664880 DYNA> 664900 1329.80000 -3793.54507 2048.26071 -5841.80578 300.19854 DYNA PROP> 21.04555 -3773.42263 2105.53330 20.12244 2416.38845 DYNA INTERN> 668.62803 942.12700 0.00000 379.61894 302.29840 DYNA EXTERN> -1872.23590 -3723.75709 0.00000 -2538.48516 0.00000 DYNA PRESS> 0.00000 -1610.92563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 664900 UPDECI: Nonbond update at step 664920 UPDECI: Nonbond update at step 664940 UPDECI: Nonbond update at step 664960 UPDECI: Nonbond update at step 664980 DYNA> 665000 1330.00000 -3791.27565 2016.63283 -5807.90847 295.56307 DYNA PROP> 21.27594 -3773.53541 2075.87256 17.74024 1746.03959 DYNA INTERN> 649.76826 950.28962 0.00000 384.68675 316.85861 DYNA EXTERN> -1869.63882 -3698.03611 0.00000 -2541.83679 0.00000 DYNA PRESS> 0.00000 -1164.02639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1330.00000 -3791.54429 2040.44959 -5831.99389 299.05372 AVER PROP> 21.07893 -3772.33617 2098.09143 19.20812 1988.51109 AVER INTERN> 657.34186 944.89804 0.00000 383.21182 300.45446 AVER EXTERN> -1875.50793 -3722.43431 0.00000 -2519.95782 0.00000 AVER PRESS> 0.00000 -1325.67406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1330.00000 1.56414 24.52239 25.17605 3.59407 FLUC PROP> 0.23925 1.02065 23.79124 1.28731 717.92681 FLUC INTERN> 18.02279 21.20242 0.00000 12.50987 12.91931 FLUC EXTERN> 22.57141 21.90212 0.00000 18.39063 0.00000 FLUC PRESS> 0.00000 478.61788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.29986750E-03 -1.29986750E-03 E AT STEP 0 : -3771.6856 -3771.6856 CORR. COEFFICIENT : -0.36764706 -0.36764706 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 665000 1330.00000 -3791.27565 2016.63283 -5807.90847 295.56307 DYNA PROP> 21.27594 -3782.85375 2075.87256 8.42190 1746.03959 DYNA INTERN> 649.76826 950.28962 0.00000 384.68675 316.85861 DYNA EXTERN> -1869.63882 -3698.03611 0.00000 -2541.83679 0.00000 DYNA PRESS> 0.00000 -1164.02639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665000 UPDECI: Nonbond update at step 665020 UPDECI: Nonbond update at step 665040 UPDECI: Nonbond update at step 665060 UPDECI: Nonbond update at step 665080 DYNA> 665100 1330.20000 -3791.06634 2037.55465 -5828.62099 298.62943 DYNA PROP> 21.34000 -3773.00751 2096.26077 18.05883 2800.66520 DYNA INTERN> 674.38806 932.60480 0.00000 359.13762 313.28758 DYNA EXTERN> -1838.23667 -3721.78852 0.00000 -2548.01386 0.00000 DYNA PRESS> 0.00000 -1867.11013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665100 UPDECI: Nonbond update at step 665120 UPDECI: Nonbond update at step 665140 UPDECI: Nonbond update at step 665160 UPDECI: Nonbond update at step 665180 DYNA> 665200 1330.40000 -3792.57243 2063.66269 -5856.23512 302.45589 DYNA PROP> 20.78143 -3772.70131 2120.44382 19.87113 1521.01451 DYNA INTERN> 634.92109 938.23010 0.00000 380.23446 293.08667 DYNA EXTERN> -1828.58367 -3724.74996 0.00000 -2549.37381 0.00000 DYNA PRESS> 0.00000 -1014.00967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 665200 1330.40000 -3792.57243 2063.66269 -5856.23512 302.45589 DYNA PROP> 20.78143 -3775.80926 2120.44382 16.76317 1521.01451 DYNA INTERN> 634.92109 938.23010 0.00000 380.23446 293.08667 DYNA EXTERN> -1828.58367 -3724.74996 0.00000 -2549.37381 0.00000 DYNA PRESS> 0.00000 -1014.00967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665200 UPDECI: Nonbond update at step 665220 UPDECI: Nonbond update at step 665240 UPDECI: Nonbond update at step 665260 UPDECI: Nonbond update at step 665280 DYNA> 665300 1330.60000 -3791.12202 2021.65870 -5812.78071 296.29967 DYNA PROP> 21.19231 -3771.87383 2079.40822 19.24819 2512.95188 DYNA INTERN> 646.18056 953.45502 0.00000 360.26248 307.99654 DYNA EXTERN> -1840.30996 -3701.17743 0.00000 -2539.18793 0.00000 DYNA PRESS> 0.00000 -1675.30125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665300 UPDECI: Nonbond update at step 665320 UPDECI: Nonbond update at step 665340 UPDECI: Nonbond update at step 665360 UPDECI: Nonbond update at step 665380 DYNA> 665400 1330.80000 -3791.16701 2075.74771 -5866.91473 304.22711 DYNA PROP> 20.90930 -3770.83172 2132.84852 20.33529 1249.78025 DYNA INTERN> 655.55750 923.17506 0.00000 378.12078 287.01181 DYNA EXTERN> -1864.41313 -3724.91305 0.00000 -2521.45369 0.00000 DYNA PRESS> 0.00000 -833.18683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 665400 1330.80000 -3791.16701 2075.74771 -5866.91473 304.22711 DYNA PROP> 20.90930 -3771.00291 2132.84852 20.16411 1249.78025 DYNA INTERN> 655.55750 923.17506 0.00000 378.12078 287.01181 DYNA EXTERN> -1864.41313 -3724.91305 0.00000 -2521.45369 0.00000 DYNA PRESS> 0.00000 -833.18683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665400 UPDECI: Nonbond update at step 665420 UPDECI: Nonbond update at step 665440 UPDECI: Nonbond update at step 665460 UPDECI: Nonbond update at step 665480 DYNA> 665500 1331.00000 -3790.48283 1997.55550 -5788.03833 292.76705 DYNA PROP> 21.26142 -3771.27517 2055.57355 19.20766 2126.51986 DYNA INTERN> 651.65501 952.41910 0.00000 395.26737 313.78767 DYNA EXTERN> -1845.20256 -3715.79417 0.00000 -2540.17074 0.00000 DYNA PRESS> 0.00000 -1417.67990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665500 UPDECI: Nonbond update at step 665520 UPDECI: Nonbond update at step 665540 UPDECI: Nonbond update at step 665560 UPDECI: Nonbond update at step 665580 DYNA> 665600 1331.20000 -3790.61964 2043.87723 -5834.49687 299.55608 DYNA PROP> 21.26876 -3771.20470 2101.94093 19.41494 1446.54575 DYNA INTERN> 645.04771 945.67365 0.00000 384.99540 306.88625 DYNA EXTERN> -1845.44040 -3721.13084 0.00000 -2550.52865 0.00000 DYNA PRESS> 0.00000 -964.36383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 665600 1331.20000 -3790.61964 2043.87723 -5834.49687 299.55608 DYNA PROP> 21.26876 -3770.52445 2101.94093 20.09519 1446.54575 DYNA INTERN> 645.04771 945.67365 0.00000 384.99540 306.88625 DYNA EXTERN> -1845.44040 -3721.13084 0.00000 -2550.52865 0.00000 DYNA PRESS> 0.00000 -964.36383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665600 UPDECI: Nonbond update at step 665620 UPDECI: Nonbond update at step 665640 UPDECI: Nonbond update at step 665660 UPDECI: Nonbond update at step 665680 DYNA> 665700 1331.40000 -3792.40098 2036.12625 -5828.52723 298.42008 DYNA PROP> 20.69320 -3771.49804 2092.61250 20.90293 4052.67608 DYNA INTERN> 635.64019 926.51043 0.00000 388.04493 310.35356 DYNA EXTERN> -1853.18014 -3671.46705 0.00000 -2564.42915 0.00000 DYNA PRESS> 0.00000 -2701.78406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665700 UPDECI: Nonbond update at step 665720 UPDECI: Nonbond update at step 665740 UPDECI: Nonbond update at step 665760 UPDECI: Nonbond update at step 665780 DYNA> 665800 1331.60000 -3793.86243 2083.01148 -5876.87391 305.29170 DYNA PROP> 20.57093 -3771.57370 2138.44251 22.28873 1229.56516 DYNA INTERN> 620.71617 956.60007 0.00000 376.20384 290.85848 DYNA EXTERN> -1857.26938 -3716.21386 0.00000 -2547.76922 0.00000 DYNA PRESS> 0.00000 -819.71011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 665800 1331.60000 -3793.86243 2083.01148 -5876.87391 305.29170 DYNA PROP> 20.57093 -3776.00912 2138.44251 17.85331 1229.56516 DYNA INTERN> 620.71617 956.60007 0.00000 376.20384 290.85848 DYNA EXTERN> -1857.26938 -3716.21386 0.00000 -2547.76922 0.00000 DYNA PRESS> 0.00000 -819.71011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665800 UPDECI: Nonbond update at step 665820 UPDECI: Nonbond update at step 665840 UPDECI: Nonbond update at step 665860 UPDECI: Nonbond update at step 665880 DYNA> 665900 1331.80000 -3791.61730 2049.30462 -5840.92192 300.35154 DYNA PROP> 21.25194 -3772.44282 2107.42356 19.17448 1649.89356 DYNA INTERN> 665.34046 916.86580 0.00000 407.83666 303.46573 DYNA EXTERN> -1830.40671 -3745.60489 0.00000 -2558.41895 0.00000 DYNA PRESS> 0.00000 -1099.92904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 665900 UPDECI: Nonbond update at step 665920 UPDECI: Nonbond update at step 665940 UPDECI: Nonbond update at step 665960 UPDECI: Nonbond update at step 665980 DYNA> 666000 1332.00000 -3792.64221 2063.98261 -5856.62482 302.50278 DYNA PROP> 21.04737 -3772.83700 2121.56188 19.80521 1137.99753 DYNA INTERN> 636.31152 888.95757 0.00000 400.09324 311.70956 DYNA EXTERN> -1833.00122 -3702.98169 0.00000 -2557.71380 0.00000 DYNA PRESS> 0.00000 -758.66502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1332.00000 -3791.18524 2033.07298 -5824.25822 297.97258 AVER PROP> 21.10873 -3771.89288 2090.93080 19.29236 2128.37586 AVER INTERN> 656.51683 931.16309 0.00000 383.42354 304.28917 AVER EXTERN> -1840.38492 -3714.15604 0.00000 -2545.10989 0.00000 AVER PRESS> 0.00000 -1418.91724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1332.00000 1.22842 24.41647 24.94452 3.57854 FLUC PROP> 0.21195 0.69511 23.78050 1.10497 774.91049 FLUC INTERN> 17.35678 19.88519 0.00000 14.23975 11.94929 FLUC EXTERN> 15.54861 18.81645 0.00000 10.52632 0.00000 FLUC PRESS> 0.00000 516.60700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.34989669E-04 8.34989669E-04 E AT STEP 0 : -3772.3108 -3772.3108 CORR. COEFFICIENT : 0.34676859 0.34676859 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 666000 1332.00000 -3792.64221 2063.98261 -5856.62482 302.50278 DYNA PROP> 21.04737 -3768.53955 2121.56188 24.10266 1137.99753 DYNA INTERN> 636.31152 888.95757 0.00000 400.09324 311.70956 DYNA EXTERN> -1833.00122 -3702.98169 0.00000 -2557.71380 0.00000 DYNA PRESS> 0.00000 -758.66502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666000 UPDECI: Nonbond update at step 666020 UPDECI: Nonbond update at step 666040 UPDECI: Nonbond update at step 666060 UPDECI: Nonbond update at step 666080 DYNA> 666100 1332.20000 -3792.33200 2049.51683 -5841.84883 300.38264 DYNA PROP> 21.04974 -3772.10267 2106.55618 20.22934 1188.73579 DYNA INTERN> 665.44833 930.94559 0.00000 359.65000 294.24883 DYNA EXTERN> -1803.30666 -3754.62896 0.00000 -2534.20596 0.00000 DYNA PRESS> 0.00000 -792.49053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666100 UPDECI: Nonbond update at step 666120 UPDECI: Nonbond update at step 666140 UPDECI: Nonbond update at step 666160 UPDECI: Nonbond update at step 666180 DYNA> 666200 1332.40000 -3791.21520 2016.63511 -5807.85031 295.56341 DYNA PROP> 21.32567 -3772.25670 2075.12024 18.95850 4855.60382 DYNA INTERN> 680.27835 958.01958 0.00000 372.05887 304.42783 DYNA EXTERN> -1866.31968 -3717.09034 0.00000 -2539.22491 0.00000 DYNA PRESS> 0.00000 -3237.06921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 666200 1332.40000 -3791.21520 2016.63511 -5807.85031 295.56341 DYNA PROP> 21.32567 -3763.42771 2075.12024 27.78749 4855.60382 DYNA INTERN> 680.27835 958.01958 0.00000 372.05887 304.42783 DYNA EXTERN> -1866.31968 -3717.09034 0.00000 -2539.22491 0.00000 DYNA PRESS> 0.00000 -3237.06921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666200 UPDECI: Nonbond update at step 666220 UPDECI: Nonbond update at step 666240 UPDECI: Nonbond update at step 666260 UPDECI: Nonbond update at step 666280 DYNA> 666300 1332.60000 -3794.52494 2072.85557 -5867.38051 303.80322 DYNA PROP> 20.68854 -3772.73732 2129.14101 21.78762 2118.67072 DYNA INTERN> 642.73293 927.30949 0.00000 388.64905 286.62455 DYNA EXTERN> -1815.84962 -3748.62670 0.00000 -2548.22020 0.00000 DYNA PRESS> 0.00000 -1412.44715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666300 UPDECI: Nonbond update at step 666320 UPDECI: Nonbond update at step 666340 UPDECI: Nonbond update at step 666360 UPDECI: Nonbond update at step 666380 DYNA> 666400 1332.80000 -3791.48793 2005.41011 -5796.89804 293.91824 DYNA PROP> 21.26158 -3772.81374 2064.21384 18.67419 3717.75160 DYNA INTERN> 702.66017 942.62002 0.00000 400.76791 287.71265 DYNA EXTERN> -1873.37745 -3688.34063 0.00000 -2568.94072 0.00000 DYNA PRESS> 0.00000 -2478.50106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 666400 1332.80000 -3791.48793 2005.41011 -5796.89804 293.91824 DYNA PROP> 21.26158 -3770.94978 2064.21384 20.53816 3717.75160 DYNA INTERN> 702.66017 942.62002 0.00000 400.76791 287.71265 DYNA EXTERN> -1873.37745 -3688.34063 0.00000 -2568.94072 0.00000 DYNA PRESS> 0.00000 -2478.50106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666400 UPDECI: Nonbond update at step 666420 UPDECI: Nonbond update at step 666440 UPDECI: Nonbond update at step 666460 UPDECI: Nonbond update at step 666480 DYNA> 666500 1333.00000 -3792.44133 2023.16375 -5815.60509 296.52026 DYNA PROP> 21.17685 -3772.24598 2080.76190 20.19535 2284.39986 DYNA INTERN> 670.33605 928.20179 0.00000 374.12826 298.80014 DYNA EXTERN> -1827.45796 -3709.29394 0.00000 -2550.31942 0.00000 DYNA PRESS> 0.00000 -1522.93324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666500 UPDECI: Nonbond update at step 666520 UPDECI: Nonbond update at step 666540 UPDECI: Nonbond update at step 666560 UPDECI: Nonbond update at step 666580 DYNA> 666600 1333.20000 -3792.50306 2056.03601 -5848.53907 301.33810 DYNA PROP> 21.03383 -3772.26372 2113.08773 20.23934 1536.63305 DYNA INTERN> 664.12717 939.65339 0.00000 382.52518 300.85038 DYNA EXTERN> -1859.13352 -3722.82738 0.00000 -2553.73428 0.00000 DYNA PRESS> 0.00000 -1024.42203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 666600 1333.20000 -3792.50306 2056.03601 -5848.53907 301.33810 DYNA PROP> 21.03383 -3774.43194 2113.08773 18.07113 1536.63305 DYNA INTERN> 664.12717 939.65339 0.00000 382.52518 300.85038 DYNA EXTERN> -1859.13352 -3722.82738 0.00000 -2553.73428 0.00000 DYNA PRESS> 0.00000 -1024.42203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666600 UPDECI: Nonbond update at step 666620 UPDECI: Nonbond update at step 666640 UPDECI: Nonbond update at step 666660 UPDECI: Nonbond update at step 666680 DYNA> 666700 1333.40000 -3792.19388 2054.44480 -5846.63868 301.10489 DYNA PROP> 20.95022 -3771.62397 2111.67422 20.56991 2757.69961 DYNA INTERN> 650.31954 938.02022 0.00000 388.22551 303.40448 DYNA EXTERN> -1851.54772 -3727.90482 0.00000 -2547.15589 0.00000 DYNA PRESS> 0.00000 -1838.46640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666700 UPDECI: Nonbond update at step 666720 UPDECI: Nonbond update at step 666740 UPDECI: Nonbond update at step 666760 UPDECI: Nonbond update at step 666780 DYNA> 666800 1333.60000 -3789.83514 1998.90673 -5788.74188 292.96509 DYNA PROP> 21.44165 -3771.85821 2058.44643 17.97693 1865.78395 DYNA INTERN> 682.89439 968.90413 0.00000 397.84046 285.31196 DYNA EXTERN> -1848.98126 -3731.74290 0.00000 -2542.96866 0.00000 DYNA PRESS> 0.00000 -1243.85597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 666800 1333.60000 -3789.83514 1998.90673 -5788.74188 292.96509 DYNA PROP> 21.44165 -3772.19684 2058.44643 17.63830 1865.78395 DYNA INTERN> 682.89439 968.90413 0.00000 397.84046 285.31196 DYNA EXTERN> -1848.98126 -3731.74290 0.00000 -2542.96866 0.00000 DYNA PRESS> 0.00000 -1243.85597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666800 UPDECI: Nonbond update at step 666820 UPDECI: Nonbond update at step 666840 UPDECI: Nonbond update at step 666860 UPDECI: Nonbond update at step 666880 DYNA> 666900 1333.80000 -3791.84982 2072.36608 -5864.21590 303.73148 DYNA PROP> 21.01987 -3770.75770 2129.48023 21.09212 2044.34481 DYNA INTERN> 653.18657 933.59418 0.00000 383.73920 286.92279 DYNA EXTERN> -1836.73100 -3748.76873 0.00000 -2536.15891 0.00000 DYNA PRESS> 0.00000 -1362.89654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 666900 UPDECI: Nonbond update at step 666920 UPDECI: Nonbond update at step 666940 UPDECI: Nonbond update at step 666960 UPDECI: Nonbond update at step 666980 DYNA> 667000 1334.00000 -3789.99925 2026.27481 -5816.27407 296.97623 DYNA PROP> 21.41078 -3771.05813 2085.37979 18.94112 3711.18764 DYNA INTERN> 687.67151 940.95544 0.00000 371.20275 303.73989 DYNA EXTERN> -1866.61360 -3706.35257 0.00000 -2546.87748 0.00000 DYNA PRESS> 0.00000 -2474.12509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1334.00000 -3791.53524 2037.68047 -5829.21571 298.64787 AVER PROP> 21.16359 -3772.12935 2095.91008 19.40589 2085.18473 AVER INTERN> 661.64670 942.58129 0.00000 382.41476 296.43005 AVER EXTERN> -1841.19268 -3724.17728 0.00000 -2546.91855 0.00000 AVER PRESS> 0.00000 -1390.12316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1334.00000 1.27213 24.22885 24.87686 3.55104 FLUC PROP> 0.21861 0.69156 23.63873 1.20296 730.96017 FLUC INTERN> 17.47222 19.44253 0.00000 14.69386 11.56492 FLUC EXTERN> 17.73057 19.80053 0.00000 9.92374 0.00000 FLUC PRESS> 0.00000 487.30678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65431654E-03 1.65431654E-03 E AT STEP 0 : -3772.9573 -3772.9573 CORR. COEFFICIENT : 0.69055124 0.69055124 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 667000 1334.00000 -3789.99925 2026.27481 -5816.27407 296.97623 DYNA PROP> 21.41078 -3773.15287 2085.37979 16.84638 3711.18764 DYNA INTERN> 687.67151 940.95544 0.00000 371.20275 303.73989 DYNA EXTERN> -1866.61360 -3706.35257 0.00000 -2546.87748 0.00000 DYNA PRESS> 0.00000 -2474.12509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667000 UPDECI: Nonbond update at step 667020 UPDECI: Nonbond update at step 667040 UPDECI: Nonbond update at step 667060 UPDECI: Nonbond update at step 667080 DYNA> 667100 1334.20000 -3790.40754 2036.27784 -5826.68539 298.44230 DYNA PROP> 21.29846 -3770.63776 2094.36835 19.76978 1454.34905 DYNA INTERN> 670.73356 922.57360 0.00000 359.70031 307.27175 DYNA EXTERN> -1842.48076 -3720.75837 0.00000 -2523.72547 0.00000 DYNA PRESS> 0.00000 -969.56604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667100 UPDECI: Nonbond update at step 667120 UPDECI: Nonbond update at step 667140 UPDECI: Nonbond update at step 667160 UPDECI: Nonbond update at step 667180 DYNA> 667200 1334.40000 -3790.79723 2011.26416 -5802.06138 294.77622 DYNA PROP> 21.10907 -3771.38487 2069.62342 19.41236 1764.14531 DYNA INTERN> 651.30764 959.01008 0.00000 379.23539 312.20487 DYNA EXTERN> -1839.58688 -3722.32764 0.00000 -2541.90485 0.00000 DYNA PRESS> 0.00000 -1176.09687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 667200 1334.40000 -3790.79723 2011.26416 -5802.06138 294.77622 DYNA PROP> 21.10907 -3778.84009 2069.62342 11.95713 1764.14531 DYNA INTERN> 651.30764 959.01008 0.00000 379.23539 312.20487 DYNA EXTERN> -1839.58688 -3722.32764 0.00000 -2541.90485 0.00000 DYNA PRESS> 0.00000 -1176.09687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667200 UPDECI: Nonbond update at step 667220 UPDECI: Nonbond update at step 667240 UPDECI: Nonbond update at step 667260 UPDECI: Nonbond update at step 667280 DYNA> 667300 1334.60000 -3790.03937 2011.12298 -5801.16235 294.75553 DYNA PROP> 21.48003 -3771.34744 2070.63493 18.69193 3204.78986 DYNA INTERN> 695.06247 926.36586 0.00000 377.43329 304.65106 DYNA EXTERN> -1852.97126 -3705.96227 0.00000 -2545.74150 0.00000 DYNA PRESS> 0.00000 -2136.52657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667300 UPDECI: Nonbond update at step 667320 UPDECI: Nonbond update at step 667340 UPDECI: Nonbond update at step 667360 UPDECI: Nonbond update at step 667380 DYNA> 667400 1334.80000 -3789.71665 2038.93575 -5828.65240 298.83185 DYNA PROP> 21.61543 -3771.15435 2098.97699 18.56229 2006.38408 DYNA INTERN> 660.28070 944.38997 0.00000 390.45967 307.69905 DYNA EXTERN> -1878.15935 -3710.66940 0.00000 -2542.65304 0.00000 DYNA PRESS> 0.00000 -1337.58939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 667400 1334.80000 -3789.71665 2038.93575 -5828.65240 298.83185 DYNA PROP> 21.61543 -3769.98837 2098.97699 19.72828 2006.38408 DYNA INTERN> 660.28070 944.38997 0.00000 390.45967 307.69905 DYNA EXTERN> -1878.15935 -3710.66940 0.00000 -2542.65304 0.00000 DYNA PRESS> 0.00000 -1337.58939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667400 UPDECI: Nonbond update at step 667420 UPDECI: Nonbond update at step 667440 UPDECI: Nonbond update at step 667460 UPDECI: Nonbond update at step 667480 DYNA> 667500 1335.00000 -3790.62945 2030.41590 -5821.04535 297.58315 DYNA PROP> 21.55495 -3771.32930 2089.77279 19.30015 1512.79622 DYNA INTERN> 646.50974 936.62926 0.00000 382.24549 323.87185 DYNA EXTERN> -1851.74037 -3721.27699 0.00000 -2537.28434 0.00000 DYNA PRESS> 0.00000 -1008.53081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667500 UPDECI: Nonbond update at step 667520 UPDECI: Nonbond update at step 667540 UPDECI: Nonbond update at step 667560 UPDECI: Nonbond update at step 667580 DYNA> 667600 1335.20000 -3793.22035 2073.77285 -5866.99320 303.93766 DYNA PROP> 21.14088 -3771.26801 2131.21147 21.95234 2416.90590 DYNA INTERN> 687.09857 905.51740 0.00000 361.55041 314.34856 DYNA EXTERN> -1853.69983 -3742.61735 0.00000 -2539.19096 0.00000 DYNA PRESS> 0.00000 -1611.27060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 667600 1335.20000 -3793.22035 2073.77285 -5866.99320 303.93766 DYNA PROP> 21.14088 -3775.77207 2131.21147 17.44827 2416.90590 DYNA INTERN> 687.09857 905.51740 0.00000 361.55041 314.34856 DYNA EXTERN> -1853.69983 -3742.61735 0.00000 -2539.19096 0.00000 DYNA PRESS> 0.00000 -1611.27060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667600 UPDECI: Nonbond update at step 667620 UPDECI: Nonbond update at step 667640 UPDECI: Nonbond update at step 667660 UPDECI: Nonbond update at step 667680 DYNA> 667700 1335.40000 -3790.82196 2041.57584 -5832.39780 299.21878 DYNA PROP> 21.69629 -3771.80756 2102.82693 19.01439 3202.24720 DYNA INTERN> 689.97933 916.90314 0.00000 367.24536 321.26118 DYNA EXTERN> -1865.12375 -3717.81024 0.00000 -2544.85281 0.00000 DYNA PRESS> 0.00000 -2134.83147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667700 UPDECI: Nonbond update at step 667720 UPDECI: Nonbond update at step 667740 UPDECI: Nonbond update at step 667760 UPDECI: Nonbond update at step 667780 DYNA> 667800 1335.60000 -3790.79996 2012.87466 -5803.67462 295.01226 DYNA PROP> 21.67163 -3771.36240 2073.52376 19.43756 1201.80819 DYNA INTERN> 679.40226 910.95110 0.00000 393.64082 313.43123 DYNA EXTERN> -1834.37522 -3730.92067 0.00000 -2535.80413 0.00000 DYNA PRESS> 0.00000 -801.20546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 667800 1335.60000 -3790.79996 2012.87466 -5803.67462 295.01226 DYNA PROP> 21.67163 -3776.53304 2073.52376 14.26692 1201.80819 DYNA INTERN> 679.40226 910.95110 0.00000 393.64082 313.43123 DYNA EXTERN> -1834.37522 -3730.92067 0.00000 -2535.80413 0.00000 DYNA PRESS> 0.00000 -801.20546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667800 UPDECI: Nonbond update at step 667820 UPDECI: Nonbond update at step 667840 UPDECI: Nonbond update at step 667860 UPDECI: Nonbond update at step 667880 DYNA> 667900 1335.80000 -3790.89409 2033.04284 -5823.93693 297.96817 DYNA PROP> 21.61985 -3771.10001 2094.04876 19.79408 1464.65465 DYNA INTERN> 655.74466 949.06664 0.00000 378.50858 298.93509 DYNA EXTERN> -1835.77066 -3734.67190 0.00000 -2535.74934 0.00000 DYNA PRESS> 0.00000 -976.43643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 667900 UPDECI: Nonbond update at step 667920 UPDECI: Nonbond update at step 667940 UPDECI: Nonbond update at step 667960 UPDECI: Nonbond update at step 667980 DYNA> 668000 1336.00000 -3791.71788 2007.47406 -5799.19193 294.22074 DYNA PROP> 21.44481 -3770.34257 2066.64904 21.37531 1628.79807 DYNA INTERN> 652.18635 981.21866 0.00000 364.18627 318.19857 DYNA EXTERN> -1841.41997 -3726.30317 0.00000 -2547.25865 0.00000 DYNA PRESS> 0.00000 -1085.86538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1336.00000 -3790.90170 2036.76854 -5827.67025 298.51421 AVER PROP> 21.40585 -3771.11227 2096.12837 19.78944 2069.77692 AVER INTERN> 668.88101 931.54177 0.00000 378.94970 304.34317 AVER EXTERN> -1847.27068 -3725.26364 0.00000 -2538.85157 0.00000 AVER PRESS> 0.00000 -1379.85128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1336.00000 1.21335 24.19136 24.89510 3.54555 FLUC PROP> 0.26339 0.37055 23.46728 1.24888 786.52748 FLUC INTERN> 17.93148 20.83728 0.00000 14.64527 12.93449 FLUC EXTERN> 20.21801 17.14169 0.00000 7.60505 0.00000 FLUC PRESS> 0.00000 524.35165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.45610301E-04 -2.45610301E-04 E AT STEP 0 : -3770.9893 -3770.9893 CORR. COEFFICIENT : -0.19133969 -0.19133969 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 668000 1336.00000 -3791.71788 2007.47406 -5799.19193 294.22074 DYNA PROP> 21.44481 -3768.01141 2066.64904 23.70647 1628.79807 DYNA INTERN> 652.18635 981.21866 0.00000 364.18627 318.19857 DYNA EXTERN> -1841.41997 -3726.30317 0.00000 -2547.25865 0.00000 DYNA PRESS> 0.00000 -1085.86538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668000 UPDECI: Nonbond update at step 668020 UPDECI: Nonbond update at step 668040 UPDECI: Nonbond update at step 668060 UPDECI: Nonbond update at step 668080 DYNA> 668100 1336.20000 -3789.08007 2027.02779 -5816.10786 297.08658 DYNA PROP> 21.66800 -3770.75215 2088.60734 18.32793 963.87095 DYNA INTERN> 670.87315 951.55564 0.00000 390.39591 310.08506 DYNA EXTERN> -1855.20147 -3743.65457 0.00000 -2540.16158 0.00000 DYNA PRESS> 0.00000 -642.58063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668100 UPDECI: Nonbond update at step 668120 UPDECI: Nonbond update at step 668140 UPDECI: Nonbond update at step 668160 UPDECI: Nonbond update at step 668180 DYNA> 668200 1336.40000 -3791.69602 2048.40338 -5840.09940 300.21945 DYNA PROP> 21.13214 -3770.21488 2107.22606 21.48115 2651.05489 DYNA INTERN> 658.21310 969.96113 0.00000 375.11873 316.83790 DYNA EXTERN> -1884.86351 -3736.47279 0.00000 -2538.89396 0.00000 DYNA PRESS> 0.00000 -1767.36993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 668200 1336.40000 -3791.69602 2048.40338 -5840.09940 300.21945 DYNA PROP> 21.13214 -3770.78349 2107.22606 20.91254 2651.05489 DYNA INTERN> 658.21310 969.96113 0.00000 375.11873 316.83790 DYNA EXTERN> -1884.86351 -3736.47279 0.00000 -2538.89396 0.00000 DYNA PRESS> 0.00000 -1767.36993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668200 UPDECI: Nonbond update at step 668220 UPDECI: Nonbond update at step 668240 UPDECI: Nonbond update at step 668260 UPDECI: Nonbond update at step 668280 DYNA> 668300 1336.60000 -3789.91478 2037.68638 -5827.60116 298.64873 DYNA PROP> 21.77351 -3770.91457 2098.65786 19.00021 1665.33331 DYNA INTERN> 703.77492 904.98610 0.00000 391.98254 275.45070 DYNA EXTERN> -1835.25964 -3737.39362 0.00000 -2531.14216 0.00000 DYNA PRESS> 0.00000 -1110.22221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668300 UPDECI: Nonbond update at step 668320 UPDECI: Nonbond update at step 668340 UPDECI: Nonbond update at step 668360 UPDECI: Nonbond update at step 668380 DYNA> 668400 1336.80000 -3790.69893 2050.62704 -5841.32597 300.54535 DYNA PROP> 21.38024 -3770.77282 2110.58142 19.92611 1664.25962 DYNA INTERN> 671.60982 956.32394 0.00000 365.64402 300.96322 DYNA EXTERN> -1880.97820 -3718.70124 0.00000 -2536.18754 0.00000 DYNA PRESS> 0.00000 -1109.50641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 668400 1336.80000 -3790.69893 2050.62704 -5841.32597 300.54535 DYNA PROP> 21.38024 -3772.84702 2110.58142 17.85191 1664.25962 DYNA INTERN> 671.60982 956.32394 0.00000 365.64402 300.96322 DYNA EXTERN> -1880.97820 -3718.70124 0.00000 -2536.18754 0.00000 DYNA PRESS> 0.00000 -1109.50641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668400 UPDECI: Nonbond update at step 668420 UPDECI: Nonbond update at step 668440 UPDECI: Nonbond update at step 668460 UPDECI: Nonbond update at step 668480 DYNA> 668500 1337.00000 -3788.80429 2029.86968 -5818.67397 297.50310 DYNA PROP> 21.71413 -3769.83205 2091.11647 18.97224 2259.53847 DYNA INTERN> 665.92617 966.62413 0.00000 356.68241 300.73309 DYNA EXTERN> -1850.79244 -3725.87683 0.00000 -2531.97050 0.00000 DYNA PRESS> 0.00000 -1506.35898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668500 UPDECI: Nonbond update at step 668520 UPDECI: Nonbond update at step 668540 UPDECI: Nonbond update at step 668560 UPDECI: Nonbond update at step 668580 DYNA> 668600 1337.20000 -3789.34456 2093.15403 -5882.49858 306.77822 DYNA PROP> 21.38783 -3768.81217 2152.52902 20.53238 1591.89421 DYNA INTERN> 656.90247 907.85783 0.00000 375.23689 277.83912 DYNA EXTERN> -1847.99335 -3740.96500 0.00000 -2511.37655 0.00000 DYNA PRESS> 0.00000 -1061.26281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 668600 1337.20000 -3789.34456 2093.15403 -5882.49858 306.77822 DYNA PROP> 21.38783 -3773.36175 2152.52902 15.98281 1591.89421 DYNA INTERN> 656.90247 907.85783 0.00000 375.23689 277.83912 DYNA EXTERN> -1847.99335 -3740.96500 0.00000 -2511.37655 0.00000 DYNA PRESS> 0.00000 -1061.26281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668600 UPDECI: Nonbond update at step 668620 UPDECI: Nonbond update at step 668640 UPDECI: Nonbond update at step 668660 UPDECI: Nonbond update at step 668680 DYNA> 668700 1337.40000 -3788.27699 2048.49408 -5836.77107 300.23274 DYNA PROP> 21.60513 -3768.64357 2109.27509 19.63342 1446.74912 DYNA INTERN> 667.77153 943.00893 0.00000 363.03141 283.08470 DYNA EXTERN> -1841.35827 -3736.39954 0.00000 -2515.90982 0.00000 DYNA PRESS> 0.00000 -964.49942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668700 UPDECI: Nonbond update at step 668720 UPDECI: Nonbond update at step 668740 UPDECI: Nonbond update at step 668760 UPDECI: Nonbond update at step 668780 DYNA> 668800 1337.60000 -3788.99213 2048.30404 -5837.29617 300.20489 DYNA PROP> 21.52559 -3768.59776 2108.27199 20.39437 3410.04529 DYNA INTERN> 687.83859 928.45842 0.00000 352.64455 290.23590 DYNA EXTERN> -1855.43432 -3711.96554 0.00000 -2529.07377 0.00000 DYNA PRESS> 0.00000 -2273.36352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 668800 1337.60000 -3788.99213 2048.30404 -5837.29617 300.20489 DYNA PROP> 21.52559 -3764.30929 2108.27199 24.68285 3410.04529 DYNA INTERN> 687.83859 928.45842 0.00000 352.64455 290.23590 DYNA EXTERN> -1855.43432 -3711.96554 0.00000 -2529.07377 0.00000 DYNA PRESS> 0.00000 -2273.36352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668800 UPDECI: Nonbond update at step 668820 UPDECI: Nonbond update at step 668840 UPDECI: Nonbond update at step 668860 UPDECI: Nonbond update at step 668880 DYNA> 668900 1337.80000 -3788.12336 2063.43338 -5851.55674 302.42228 DYNA PROP> 21.55532 -3768.53120 2123.19990 19.59216 709.88825 DYNA INTERN> 672.37726 939.88279 0.00000 391.32566 299.58695 DYNA EXTERN> -1874.69556 -3767.76642 0.00000 -2512.26741 0.00000 DYNA PRESS> 0.00000 -473.25883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 668900 UPDECI: Nonbond update at step 668920 UPDECI: Nonbond update at step 668940 UPDECI: Nonbond update at step 668960 UPDECI: Nonbond update at step 668980 DYNA> 669000 1338.00000 -3789.00312 2026.69725 -5815.70037 297.03814 DYNA PROP> 21.45584 -3768.27091 2086.04778 20.73221 2238.16899 DYNA INTERN> 701.74747 932.20900 0.00000 384.17367 282.57829 DYNA EXTERN> -1852.35480 -3749.31990 0.00000 -2514.73410 0.00000 DYNA PRESS> 0.00000 -1492.11266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1338.00000 -3789.59119 2038.72461 -5828.31580 298.80090 AVER PROP> 21.52130 -3769.56979 2098.78871 20.02140 2115.36376 AVER INTERN> 673.09882 946.42237 0.00000 375.51230 299.05236 AVER EXTERN> -1859.22633 -3734.25490 0.00000 -2528.92042 0.00000 AVER PRESS> 0.00000 -1410.24250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1338.00000 1.55831 24.09527 24.92693 3.53147 FLUC PROP> 0.23113 0.99720 23.34268 1.28996 692.49596 FLUC INTERN> 18.73273 19.68914 0.00000 14.32715 11.56310 FLUC EXTERN> 18.43833 20.20342 0.00000 10.81968 0.00000 FLUC PRESS> 0.00000 461.66397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.98576416E-03 2.98576416E-03 E AT STEP 0 : -3771.0642 -3771.0642 CORR. COEFFICIENT : 0.86433556 0.86433556 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 669000 1338.00000 -3789.00312 2026.69725 -5815.70037 297.03814 DYNA PROP> 21.45584 -3762.25415 2086.04778 26.74897 2238.16899 DYNA INTERN> 701.74747 932.20900 0.00000 384.17367 282.57829 DYNA EXTERN> -1852.35480 -3749.31990 0.00000 -2514.73410 0.00000 DYNA PRESS> 0.00000 -1492.11266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669000 UPDECI: Nonbond update at step 669020 UPDECI: Nonbond update at step 669040 UPDECI: Nonbond update at step 669060 UPDECI: Nonbond update at step 669080 DYNA> 669100 1338.20000 -3787.64001 2019.09744 -5806.73745 295.92429 DYNA PROP> 21.53424 -3768.52357 2079.14825 19.11644 1876.13189 DYNA INTERN> 670.71537 936.45866 0.00000 383.50443 310.72524 DYNA EXTERN> -1886.37736 -3694.31076 0.00000 -2527.45303 0.00000 DYNA PRESS> 0.00000 -1250.75459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669100 UPDECI: Nonbond update at step 669120 UPDECI: Nonbond update at step 669140 UPDECI: Nonbond update at step 669160 UPDECI: Nonbond update at step 669180 DYNA> 669200 1338.40000 -3789.03531 2023.12071 -5812.15601 296.51395 DYNA PROP> 21.59757 -3768.93088 2082.97847 20.10443 2177.29379 DYNA INTERN> 675.27391 922.15353 0.00000 379.75943 305.57587 DYNA EXTERN> -1861.48698 -3699.46940 0.00000 -2533.96238 0.00000 DYNA PRESS> 0.00000 -1451.52919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 669200 1338.40000 -3789.03531 2023.12071 -5812.15601 296.51395 DYNA PROP> 21.59757 -3771.02380 2082.97847 18.01150 2177.29379 DYNA INTERN> 675.27391 922.15353 0.00000 379.75943 305.57587 DYNA EXTERN> -1861.48698 -3699.46940 0.00000 -2533.96238 0.00000 DYNA PRESS> 0.00000 -1451.52919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669200 UPDECI: Nonbond update at step 669220 UPDECI: Nonbond update at step 669240 UPDECI: Nonbond update at step 669260 UPDECI: Nonbond update at step 669280 DYNA> 669300 1338.60000 -3787.39750 2015.58983 -5802.98733 295.41021 DYNA PROP> 22.00551 -3769.52316 2077.99456 17.87434 2870.93958 DYNA INTERN> 697.66474 940.42276 0.00000 370.99182 292.97860 DYNA EXTERN> -1890.89152 -3681.47194 0.00000 -2532.68178 0.00000 DYNA PRESS> 0.00000 -1913.95972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669300 UPDECI: Nonbond update at step 669320 UPDECI: Nonbond update at step 669340 UPDECI: Nonbond update at step 669360 UPDECI: Nonbond update at step 669380 DYNA> 669400 1338.80000 -3789.49146 2077.28868 -5866.78013 304.45295 DYNA PROP> 21.48268 -3768.27671 2136.59921 21.21475 705.58453 DYNA INTERN> 661.28915 926.18726 0.00000 341.75483 288.99114 DYNA EXTERN> -1870.60514 -3693.77217 0.00000 -2520.62520 0.00000 DYNA PRESS> 0.00000 -470.38968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 669400 1338.80000 -3789.49146 2077.28868 -5866.78013 304.45295 DYNA PROP> 21.48268 -3770.14688 2136.59921 19.34457 705.58453 DYNA INTERN> 661.28915 926.18726 0.00000 341.75483 288.99114 DYNA EXTERN> -1870.60514 -3693.77217 0.00000 -2520.62520 0.00000 DYNA PRESS> 0.00000 -470.38968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669400 UPDECI: Nonbond update at step 669420 UPDECI: Nonbond update at step 669440 UPDECI: Nonbond update at step 669460 UPDECI: Nonbond update at step 669480 DYNA> 669500 1339.00000 -3788.38445 2094.31977 -5882.70422 306.94907 DYNA PROP> 21.64041 -3768.25457 2153.94277 20.12988 2751.09425 DYNA INTERN> 685.03890 916.59403 0.00000 347.63637 289.38575 DYNA EXTERN> -1888.80504 -3706.02365 0.00000 -2526.53059 0.00000 DYNA PRESS> 0.00000 -1834.06283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669500 UPDECI: Nonbond update at step 669520 UPDECI: Nonbond update at step 669540 UPDECI: Nonbond update at step 669560 UPDECI: Nonbond update at step 669580 DYNA> 669600 1339.20000 -3789.63493 2064.67836 -5854.31330 302.60475 DYNA PROP> 21.30271 -3768.16968 2123.35666 21.46526 579.88147 DYNA INTERN> 631.09858 937.55716 0.00000 373.12041 290.94924 DYNA EXTERN> -1838.93592 -3716.78988 0.00000 -2531.31288 0.00000 DYNA PRESS> 0.00000 -386.58765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 669600 1339.20000 -3789.63493 2064.67836 -5854.31330 302.60475 DYNA PROP> 21.30271 -3765.16414 2123.35666 24.47080 579.88147 DYNA INTERN> 631.09858 937.55716 0.00000 373.12041 290.94924 DYNA EXTERN> -1838.93592 -3716.78988 0.00000 -2531.31288 0.00000 DYNA PRESS> 0.00000 -386.58765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669600 UPDECI: Nonbond update at step 669620 UPDECI: Nonbond update at step 669640 UPDECI: Nonbond update at step 669660 UPDECI: Nonbond update at step 669680 DYNA> 669700 1339.40000 -3788.46106 2054.30615 -5842.76721 301.08457 DYNA PROP> 21.39482 -3768.22820 2113.70217 20.23285 -494.34571 DYNA INTERN> 669.69175 938.84441 0.00000 380.80881 282.81443 DYNA EXTERN> -1862.14618 -3734.48614 0.00000 -2518.29429 0.00000 DYNA PRESS> 0.00000 329.56381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669700 UPDECI: Nonbond update at step 669720 UPDECI: Nonbond update at step 669740 UPDECI: Nonbond update at step 669760 UPDECI: Nonbond update at step 669780 DYNA> 669800 1339.60000 -3787.96779 2047.38338 -5835.35117 300.06995 DYNA PROP> 21.48251 -3768.21501 2106.74688 19.75279 3097.55488 DYNA INTERN> 654.62819 929.30147 0.00000 373.39516 303.27647 DYNA EXTERN> -1847.06375 -3717.16748 0.00000 -2531.72124 0.00000 DYNA PRESS> 0.00000 -2065.03659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 669800 1339.60000 -3787.96779 2047.38338 -5835.35117 300.06995 DYNA PROP> 21.48251 -3768.92408 2106.74688 19.04371 3097.55488 DYNA INTERN> 654.62819 929.30147 0.00000 373.39516 303.27647 DYNA EXTERN> -1847.06375 -3717.16748 0.00000 -2531.72124 0.00000 DYNA PRESS> 0.00000 -2065.03659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669800 UPDECI: Nonbond update at step 669820 UPDECI: Nonbond update at step 669840 UPDECI: Nonbond update at step 669860 UPDECI: Nonbond update at step 669880 DYNA> 669900 1339.80000 -3788.33262 2015.72562 -5804.05825 295.43011 DYNA PROP> 21.24347 -3767.92063 2074.30944 20.41199 1626.34988 DYNA INTERN> 663.39748 943.97036 0.00000 368.37454 307.89479 DYNA EXTERN> -1851.64264 -3710.22859 0.00000 -2525.82419 0.00000 DYNA PRESS> 0.00000 -1084.23325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 669900 UPDECI: Nonbond update at step 669920 UPDECI: Nonbond update at step 669940 UPDECI: Nonbond update at step 669960 UPDECI: Nonbond update at step 669980 DYNA> 670000 1340.00000 -3787.49749 2032.75525 -5820.25274 297.92602 DYNA PROP> 21.57007 -3767.34084 2092.28537 20.15665 1628.69159 DYNA INTERN> 664.74636 911.49719 0.00000 368.13645 319.94758 DYNA EXTERN> -1861.11473 -3705.43535 0.00000 -2518.03026 0.00000 DYNA PRESS> 0.00000 -1085.79439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1340.00000 -3788.32725 2038.13232 -5826.45956 298.71409 AVER PROP> 21.48993 -3768.39411 2097.94174 19.93314 2118.32481 AVER INTERN> 672.30243 936.29300 0.00000 377.79195 298.85256 AVER EXTERN> -1869.30009 -3713.76551 0.00000 -2528.63391 0.00000 AVER PRESS> 0.00000 -1412.21654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1340.00000 1.02749 22.27372 22.87021 3.26450 FLUC PROP> 0.19799 0.45349 21.74530 0.97885 895.16612 FLUC INTERN> 17.85298 20.45331 0.00000 15.07657 13.62144 FLUC EXTERN> 18.47208 20.71117 0.00000 6.59737 0.00000 FLUC PRESS> 0.00000 596.77742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.68958379E-04 9.68958379E-04 E AT STEP 0 : -3768.8791 -3768.8791 CORR. COEFFICIENT : 0.61680409 0.61680409 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 670000 1340.00000 -3787.49749 2032.75525 -5820.25274 297.92602 DYNA PROP> 21.57007 -3769.00766 2092.28537 18.48982 1628.69159 DYNA INTERN> 664.74636 911.49719 0.00000 368.13645 319.94758 DYNA EXTERN> -1861.11473 -3705.43535 0.00000 -2518.03026 0.00000 DYNA PRESS> 0.00000 -1085.79439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670000 UPDECI: Nonbond update at step 670020 UPDECI: Nonbond update at step 670040 UPDECI: Nonbond update at step 670060 UPDECI: Nonbond update at step 670080 DYNA> 670100 1340.20000 -3786.80209 2038.04709 -5824.84917 298.70160 DYNA PROP> 21.50909 -3766.53262 2097.46332 20.26947 2020.51425 DYNA INTERN> 663.68047 927.95928 0.00000 378.66304 328.37988 DYNA EXTERN> -1885.41049 -3730.28922 0.00000 -2507.83215 0.00000 DYNA PRESS> 0.00000 -1347.00950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670100 UPDECI: Nonbond update at step 670120 UPDECI: Nonbond update at step 670140 UPDECI: Nonbond update at step 670160 UPDECI: Nonbond update at step 670180 DYNA> 670200 1340.40000 -3787.14208 2063.23352 -5850.37560 302.39299 DYNA PROP> 21.35963 -3766.04825 2122.10209 21.09383 2728.20208 DYNA INTERN> 675.63695 904.99413 0.00000 381.55250 304.36454 DYNA EXTERN> -1864.24886 -3748.38336 0.00000 -2504.29150 0.00000 DYNA PRESS> 0.00000 -1818.80139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 670200 1340.40000 -3787.14208 2063.23352 -5850.37560 302.39299 DYNA PROP> 21.35963 -3770.34099 2122.10209 16.80109 2728.20208 DYNA INTERN> 675.63695 904.99413 0.00000 381.55250 304.36454 DYNA EXTERN> -1864.24886 -3748.38336 0.00000 -2504.29150 0.00000 DYNA PRESS> 0.00000 -1818.80139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670200 UPDECI: Nonbond update at step 670220 UPDECI: Nonbond update at step 670240 UPDECI: Nonbond update at step 670260 UPDECI: Nonbond update at step 670280 DYNA> 670300 1340.60000 -3786.86330 2077.36973 -5864.23303 304.46483 DYNA PROP> 21.34821 -3766.61715 2136.76437 20.24615 1396.12988 DYNA INTERN> 665.18652 911.97867 0.00000 383.30602 309.69777 DYNA EXTERN> -1868.94764 -3752.82403 0.00000 -2512.63033 0.00000 DYNA PRESS> 0.00000 -930.75325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670300 UPDECI: Nonbond update at step 670320 UPDECI: Nonbond update at step 670340 UPDECI: Nonbond update at step 670360 UPDECI: Nonbond update at step 670380 DYNA> 670400 1340.80000 -3786.10037 2058.00974 -5844.11011 301.62738 DYNA PROP> 21.48732 -3766.48627 2118.51513 19.61410 1844.77633 DYNA INTERN> 651.65533 987.26444 0.00000 360.12665 309.31449 DYNA EXTERN> -1885.13129 -3750.86984 0.00000 -2516.46989 0.00000 DYNA PRESS> 0.00000 -1229.85089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 670400 1340.80000 -3786.10037 2058.00974 -5844.11011 301.62738 DYNA PROP> 21.48732 -3763.10019 2118.51513 23.00018 1844.77633 DYNA INTERN> 651.65533 987.26444 0.00000 360.12665 309.31449 DYNA EXTERN> -1885.13129 -3750.86984 0.00000 -2516.46989 0.00000 DYNA PRESS> 0.00000 -1229.85089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670400 UPDECI: Nonbond update at step 670420 UPDECI: Nonbond update at step 670440 UPDECI: Nonbond update at step 670460 UPDECI: Nonbond update at step 670480 DYNA> 670500 1341.00000 -3786.33497 2040.92792 -5827.26289 299.12382 DYNA PROP> 21.47123 -3766.25781 2101.24388 20.07715 3009.52733 DYNA INTERN> 684.80709 966.92826 0.00000 346.00508 309.65287 DYNA EXTERN> -1911.91946 -3696.62479 0.00000 -2526.11194 0.00000 DYNA PRESS> 0.00000 -2006.35155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670500 UPDECI: Nonbond update at step 670520 UPDECI: Nonbond update at step 670540 UPDECI: Nonbond update at step 670560 UPDECI: Nonbond update at step 670580 DYNA> 670600 1341.20000 -3786.07267 2042.92927 -5829.00195 299.41715 DYNA PROP> 21.59104 -3766.07503 2103.06936 19.99764 1771.93971 DYNA INTERN> 675.85036 938.47766 0.00000 339.51620 317.34584 DYNA EXTERN> -1844.34540 -3742.87291 0.00000 -2512.97371 0.00000 DYNA PRESS> 0.00000 -1181.29314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 670600 1341.20000 -3786.07267 2042.92927 -5829.00195 299.41715 DYNA PROP> 21.59104 -3768.99090 2103.06936 17.08177 1771.93971 DYNA INTERN> 675.85036 938.47766 0.00000 339.51620 317.34584 DYNA EXTERN> -1844.34540 -3742.87291 0.00000 -2512.97371 0.00000 DYNA PRESS> 0.00000 -1181.29314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670600 UPDECI: Nonbond update at step 670620 UPDECI: Nonbond update at step 670640 UPDECI: Nonbond update at step 670660 UPDECI: Nonbond update at step 670680 DYNA> 670700 1341.40000 -3785.37853 2018.00272 -5803.38125 295.76384 DYNA PROP> 21.78477 -3766.12853 2078.19086 19.25001 1752.08097 DYNA INTERN> 704.02347 928.68234 0.00000 349.91348 309.45070 DYNA EXTERN> -1875.44365 -3688.19891 0.00000 -2531.80869 0.00000 DYNA PRESS> 0.00000 -1168.05398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670700 UPDECI: Nonbond update at step 670720 UPDECI: Nonbond update at step 670740 UPDECI: Nonbond update at step 670760 UPDECI: Nonbond update at step 670780 DYNA> 670800 1341.60000 -3785.32407 2036.34813 -5821.67221 298.45260 DYNA PROP> 21.78692 -3766.15030 2096.35756 19.17377 710.38930 DYNA INTERN> 686.09057 932.13499 0.00000 373.86569 307.42853 DYNA EXTERN> -1885.88519 -3713.36669 0.00000 -2521.94011 0.00000 DYNA PRESS> 0.00000 -473.59287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 670800 1341.60000 -3785.32407 2036.34813 -5821.67221 298.45260 DYNA PROP> 21.78692 -3771.50150 2096.35756 13.82258 710.38930 DYNA INTERN> 686.09057 932.13499 0.00000 373.86569 307.42853 DYNA EXTERN> -1885.88519 -3713.36669 0.00000 -2521.94011 0.00000 DYNA PRESS> 0.00000 -473.59287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670800 UPDECI: Nonbond update at step 670820 UPDECI: Nonbond update at step 670840 UPDECI: Nonbond update at step 670860 UPDECI: Nonbond update at step 670880 DYNA> 670900 1341.80000 -3786.57872 2053.11642 -5839.69514 300.91020 DYNA PROP> 21.37870 -3766.78294 2112.69997 19.79578 3549.74155 DYNA INTERN> 693.65705 923.65518 0.00000 369.54313 289.26125 DYNA EXTERN> -1875.54120 -3705.19998 0.00000 -2535.07059 0.00000 DYNA PRESS> 0.00000 -2366.49437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 670900 UPDECI: Nonbond update at step 670920 UPDECI: Nonbond update at step 670940 UPDECI: Nonbond update at step 670960 UPDECI: Nonbond update at step 670980 DYNA> 671000 1342.00000 -3787.68895 2066.32838 -5854.01734 302.84658 DYNA PROP> 21.27992 -3767.04104 2125.09023 20.64791 3478.14092 DYNA INTERN> 663.50351 930.19891 0.00000 368.75267 295.97182 DYNA EXTERN> -1901.70270 -3681.73878 0.00000 -2529.00276 0.00000 DYNA PRESS> 0.00000 -2318.76061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1342.00000 -3786.28398 2042.54864 -5828.83262 299.36136 AVER PROP> 21.50883 -3766.35128 2102.33739 19.93270 2066.51402 AVER INTERN> 675.53604 935.25689 0.00000 370.55567 309.46106 AVER EXTERN> -1876.85975 -3723.61929 0.00000 -2519.16324 0.00000 AVER PRESS> 0.00000 -1377.67601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1342.00000 0.99205 24.34023 24.91445 3.56737 FLUC PROP> 0.18900 0.37034 23.80168 1.00447 769.53471 FLUC INTERN> 17.67270 19.94049 0.00000 15.14023 11.13701 FLUC EXTERN> 19.82882 25.70174 0.00000 8.71645 0.00000 FLUC PRESS> 0.00000 513.02314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.42951721E-04 3.42951721E-04 E AT STEP 0 : -3766.5229 -3766.5229 CORR. COEFFICIENT : 0.26732317 0.26732317 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 671000 1342.00000 -3787.68895 2066.32838 -5854.01734 302.84658 DYNA PROP> 21.27992 -3761.06316 2125.09023 26.62580 3478.14092 DYNA INTERN> 663.50351 930.19891 0.00000 368.75267 295.97182 DYNA EXTERN> -1901.70270 -3681.73878 0.00000 -2529.00276 0.00000 DYNA PRESS> 0.00000 -2318.76061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671000 UPDECI: Nonbond update at step 671020 UPDECI: Nonbond update at step 671040 UPDECI: Nonbond update at step 671060 UPDECI: Nonbond update at step 671080 DYNA> 671100 1342.20000 -3789.10337 2075.27976 -5864.38313 304.15852 DYNA PROP> 21.28345 -3767.50596 2133.27102 21.59742 1656.60382 DYNA INTERN> 681.85135 938.05105 0.00000 344.91380 301.19402 DYNA EXTERN> -1882.74989 -3729.66096 0.00000 -2517.98251 0.00000 DYNA PRESS> 0.00000 -1104.40255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671100 UPDECI: Nonbond update at step 671120 UPDECI: Nonbond update at step 671140 UPDECI: Nonbond update at step 671160 UPDECI: Nonbond update at step 671180 DYNA> 671200 1342.40000 -3787.26442 2057.26203 -5844.52645 301.51779 DYNA PROP> 21.57979 -3768.49819 2117.75798 18.76623 2821.10513 DYNA INTERN> 687.38079 936.38164 0.00000 363.35339 275.13086 DYNA EXTERN> -1883.47952 -3689.88716 0.00000 -2533.40645 0.00000 DYNA PRESS> 0.00000 -1880.73676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 671200 1342.40000 -3787.26442 2057.26203 -5844.52645 301.51779 DYNA PROP> 21.57979 -3774.73364 2117.75798 12.53079 2821.10513 DYNA INTERN> 687.38079 936.38164 0.00000 363.35339 275.13086 DYNA EXTERN> -1883.47952 -3689.88716 0.00000 -2533.40645 0.00000 DYNA PRESS> 0.00000 -1880.73676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671200 UPDECI: Nonbond update at step 671220 UPDECI: Nonbond update at step 671240 UPDECI: Nonbond update at step 671260 UPDECI: Nonbond update at step 671280 DYNA> 671300 1342.60000 -3787.28226 2031.87811 -5819.16038 297.79746 DYNA PROP> 21.50061 -3767.63299 2091.88713 19.64928 874.92850 DYNA INTERN> 667.95053 927.89997 0.00000 369.58901 312.02376 DYNA EXTERN> -1847.94080 -3717.28032 0.00000 -2531.40253 0.00000 DYNA PRESS> 0.00000 -583.28567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671300 UPDECI: Nonbond update at step 671320 UPDECI: Nonbond update at step 671340 UPDECI: Nonbond update at step 671360 UPDECI: Nonbond update at step 671380 DYNA> 671400 1342.80000 -3789.02176 2055.41074 -5844.43251 301.24646 DYNA PROP> 21.17302 -3768.28319 2113.77899 20.73857 1182.73166 DYNA INTERN> 663.20265 959.22212 0.00000 380.00417 291.85201 DYNA EXTERN> -1855.15415 -3751.71739 0.00000 -2531.84192 0.00000 DYNA PRESS> 0.00000 -788.48777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 671400 1342.80000 -3789.02176 2055.41074 -5844.43251 301.24646 DYNA PROP> 21.17302 -3772.70280 2113.77899 16.31896 1182.73166 DYNA INTERN> 663.20265 959.22212 0.00000 380.00417 291.85201 DYNA EXTERN> -1855.15415 -3751.71739 0.00000 -2531.84192 0.00000 DYNA PRESS> 0.00000 -788.48777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671400 UPDECI: Nonbond update at step 671420 UPDECI: Nonbond update at step 671440 UPDECI: Nonbond update at step 671460 UPDECI: Nonbond update at step 671480 DYNA> 671500 1343.00000 -3787.46274 2039.89368 -5827.35643 298.97224 DYNA PROP> 21.47566 -3768.30142 2099.93676 19.16132 2566.20259 DYNA INTERN> 679.25413 930.89273 0.00000 378.87466 282.70697 DYNA EXTERN> -1860.47229 -3708.16767 0.00000 -2530.44496 0.00000 DYNA PRESS> 0.00000 -1710.80173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671500 UPDECI: Nonbond update at step 671520 UPDECI: Nonbond update at step 671540 UPDECI: Nonbond update at step 671560 UPDECI: Nonbond update at step 671580 DYNA> 671600 1343.20000 -3790.01129 2084.29805 -5874.30934 305.48027 DYNA PROP> 20.92854 -3768.49914 2142.21948 21.51215 3033.74645 DYNA INTERN> 671.34600 908.34152 0.00000 375.97213 292.09625 DYNA EXTERN> -1852.16433 -3728.38428 0.00000 -2541.51664 0.00000 DYNA PRESS> 0.00000 -2022.49763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 671600 1343.20000 -3790.01129 2084.29805 -5874.30934 305.48027 DYNA PROP> 20.92854 -3770.16088 2142.21948 19.85041 3033.74645 DYNA INTERN> 671.34600 908.34152 0.00000 375.97213 292.09625 DYNA EXTERN> -1852.16433 -3728.38428 0.00000 -2541.51664 0.00000 DYNA PRESS> 0.00000 -2022.49763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671600 UPDECI: Nonbond update at step 671620 UPDECI: Nonbond update at step 671640 UPDECI: Nonbond update at step 671660 UPDECI: Nonbond update at step 671680 DYNA> 671700 1343.40000 -3790.05543 2049.52957 -5839.58499 300.38450 DYNA PROP> 21.46513 -3768.19742 2108.10089 21.85801 2284.36013 DYNA INTERN> 673.89932 937.55072 0.00000 357.09945 309.56350 DYNA EXTERN> -1860.71410 -3720.21245 0.00000 -2536.77142 0.00000 DYNA PRESS> 0.00000 -1522.90675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671700 UPDECI: Nonbond update at step 671720 UPDECI: Nonbond update at step 671740 UPDECI: Nonbond update at step 671760 UPDECI: Nonbond update at step 671780 DYNA> 671800 1343.60000 -3787.56747 2052.92931 -5840.49679 300.88278 DYNA PROP> 21.70418 -3767.99543 2113.73507 19.57204 2657.83546 DYNA INTERN> 675.36303 948.52590 0.00000 359.30646 297.34363 DYNA EXTERN> -1859.98782 -3718.54046 0.00000 -2542.50752 0.00000 DYNA PRESS> 0.00000 -1771.89031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 671800 1343.60000 -3787.56747 2052.92931 -5840.49679 300.88278 DYNA PROP> 21.70418 -3769.26637 2113.73507 18.30110 2657.83546 DYNA INTERN> 675.36303 948.52590 0.00000 359.30646 297.34363 DYNA EXTERN> -1859.98782 -3718.54046 0.00000 -2542.50752 0.00000 DYNA PRESS> 0.00000 -1771.89031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671800 UPDECI: Nonbond update at step 671820 UPDECI: Nonbond update at step 671840 UPDECI: Nonbond update at step 671860 UPDECI: Nonbond update at step 671880 DYNA> 671900 1343.80000 -3789.75079 2099.12684 -5888.87764 307.65361 DYNA PROP> 21.07342 -3766.67846 2156.24134 23.07233 2103.04319 DYNA INTERN> 660.86989 887.10315 0.00000 377.72999 295.58323 DYNA EXTERN> -1866.58376 -3704.45144 0.00000 -2539.12870 0.00000 DYNA PRESS> 0.00000 -1402.02879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 671900 UPDECI: Nonbond update at step 671920 UPDECI: Nonbond update at step 671940 UPDECI: Nonbond update at step 671960 UPDECI: Nonbond update at step 671980 DYNA> 672000 1344.00000 -3785.52327 2050.97067 -5836.49394 300.59572 DYNA PROP> 21.61547 -3766.54280 2111.61986 18.98046 1294.54533 DYNA INTERN> 691.54997 931.65561 0.00000 359.63754 293.35132 DYNA EXTERN> -1854.10128 -3726.20090 0.00000 -2532.38620 0.00000 DYNA PRESS> 0.00000 -863.03022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1344.00000 -3787.79123 2041.91501 -5829.70624 299.26849 AVER PROP> 21.52365 -3767.87671 2101.67172 19.91452 2112.84397 AVER INTERN> 681.41372 933.13536 0.00000 367.09070 301.95482 AVER EXTERN> -1862.72487 -3716.87203 0.00000 -2533.70393 0.00000 AVER PRESS> 0.00000 -1408.56264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1344.00000 1.21516 24.75320 25.44826 3.62789 FLUC PROP> 0.22092 0.60913 24.01187 1.16139 822.43368 FLUC INTERN> 18.70993 21.71753 0.00000 11.41988 12.97870 FLUC EXTERN> 17.53898 18.97021 0.00000 7.23467 0.00000 FLUC PRESS> 0.00000 548.28912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.71307894E-04 9.71307894E-04 E AT STEP 0 : -3768.3629 -3768.3629 CORR. COEFFICIENT : 0.46031510 0.46031510 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 672000 1344.00000 -3785.52327 2050.97067 -5836.49394 300.59572 DYNA PROP> 21.61547 -3767.37687 2111.61986 18.14640 1294.54533 DYNA INTERN> 691.54997 931.65561 0.00000 359.63754 293.35132 DYNA EXTERN> -1854.10128 -3726.20090 0.00000 -2532.38620 0.00000 DYNA PRESS> 0.00000 -863.03022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672000 UPDECI: Nonbond update at step 672020 UPDECI: Nonbond update at step 672040 UPDECI: Nonbond update at step 672060 UPDECI: Nonbond update at step 672080 DYNA> 672100 1344.20000 -3787.23475 2051.59155 -5838.82630 300.68671 DYNA PROP> 21.61875 -3766.95622 2111.63527 20.27852 2336.09137 DYNA INTERN> 681.06321 919.50038 0.00000 373.09353 307.98759 DYNA EXTERN> -1813.80019 -3759.53734 0.00000 -2547.13348 0.00000 DYNA PRESS> 0.00000 -1557.39425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672100 UPDECI: Nonbond update at step 672120 UPDECI: Nonbond update at step 672140 UPDECI: Nonbond update at step 672160 UPDECI: Nonbond update at step 672180 DYNA> 672200 1344.40000 -3787.71729 2078.30632 -5866.02361 304.60210 DYNA PROP> 21.36369 -3766.80335 2137.16084 20.91394 1974.30487 DYNA INTERN> 646.80955 937.08930 0.00000 366.73979 294.88127 DYNA EXTERN> -1842.92408 -3723.73604 0.00000 -2544.88340 0.00000 DYNA PRESS> 0.00000 -1316.20325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 672200 1344.40000 -3787.71729 2078.30632 -5866.02361 304.60210 DYNA PROP> 21.36369 -3763.38087 2137.16084 24.33642 1974.30487 DYNA INTERN> 646.80955 937.08930 0.00000 366.73979 294.88127 DYNA EXTERN> -1842.92408 -3723.73604 0.00000 -2544.88340 0.00000 DYNA PRESS> 0.00000 -1316.20325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672200 UPDECI: Nonbond update at step 672220 UPDECI: Nonbond update at step 672240 UPDECI: Nonbond update at step 672260 UPDECI: Nonbond update at step 672280 DYNA> 672300 1344.60000 -3786.65334 2096.37779 -5883.03113 307.25070 DYNA PROP> 21.33258 -3766.17756 2155.57576 20.47578 2374.21455 DYNA INTERN> 668.06657 919.01918 0.00000 379.29649 292.73892 DYNA EXTERN> -1849.10107 -3752.60042 0.00000 -2540.45079 0.00000 DYNA PRESS> 0.00000 -1582.80970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672300 UPDECI: Nonbond update at step 672320 UPDECI: Nonbond update at step 672340 UPDECI: Nonbond update at step 672360 UPDECI: Nonbond update at step 672380 DYNA> 672400 1344.80000 -3786.71812 2050.25075 -5836.96887 300.49020 DYNA PROP> 21.27106 -3766.49016 2109.44961 20.22796 2451.33158 DYNA INTERN> 670.74813 936.86982 0.00000 361.46495 315.05220 DYNA EXTERN> -1848.38614 -3729.13857 0.00000 -2543.57926 0.00000 DYNA PRESS> 0.00000 -1634.22105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 672400 1344.80000 -3786.71812 2050.25075 -5836.96887 300.49020 DYNA PROP> 21.27106 -3767.10502 2109.44961 19.61309 2451.33158 DYNA INTERN> 670.74813 936.86982 0.00000 361.46495 315.05220 DYNA EXTERN> -1848.38614 -3729.13857 0.00000 -2543.57926 0.00000 DYNA PRESS> 0.00000 -1634.22105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672400 UPDECI: Nonbond update at step 672420 UPDECI: Nonbond update at step 672440 UPDECI: Nonbond update at step 672460 UPDECI: Nonbond update at step 672480 DYNA> 672500 1345.00000 -3789.14465 2082.88907 -5872.03372 305.27376 DYNA PROP> 20.90363 -3766.00486 2139.31779 23.13979 1851.41190 DYNA INTERN> 654.85975 905.86158 0.00000 383.28427 301.20012 DYNA EXTERN> -1869.68755 -3703.64514 0.00000 -2543.90674 0.00000 DYNA PRESS> 0.00000 -1234.27460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672500 UPDECI: Nonbond update at step 672520 UPDECI: Nonbond update at step 672540 UPDECI: Nonbond update at step 672560 UPDECI: Nonbond update at step 672580 DYNA> 672600 1345.20000 -3785.80951 2044.79500 -5830.60451 299.69059 DYNA PROP> 21.62958 -3766.01772 2104.76029 19.79180 3573.79833 DYNA INTERN> 703.87889 958.58150 0.00000 382.65579 287.21832 DYNA EXTERN> -1891.26741 -3730.34978 0.00000 -2541.32182 0.00000 DYNA PRESS> 0.00000 -2382.53222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 672600 1345.20000 -3785.80951 2044.79500 -5830.60451 299.69059 DYNA PROP> 21.62958 -3771.11620 2104.76029 14.69332 3573.79833 DYNA INTERN> 703.87889 958.58150 0.00000 382.65579 287.21832 DYNA EXTERN> -1891.26741 -3730.34978 0.00000 -2541.32182 0.00000 DYNA PRESS> 0.00000 -2382.53222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672600 UPDECI: Nonbond update at step 672620 UPDECI: Nonbond update at step 672640 UPDECI: Nonbond update at step 672660 UPDECI: Nonbond update at step 672680 DYNA> 672700 1345.40000 -3784.76713 2075.24244 -5860.00957 304.15305 DYNA PROP> 21.42619 -3765.84455 2135.25628 18.92258 1925.98363 DYNA INTERN> 648.89038 924.83968 0.00000 384.99713 319.75076 DYNA EXTERN> -1862.67090 -3744.78273 0.00000 -2531.03388 0.00000 DYNA PRESS> 0.00000 -1283.98908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672700 UPDECI: Nonbond update at step 672720 UPDECI: Nonbond update at step 672740 UPDECI: Nonbond update at step 672760 UPDECI: Nonbond update at step 672780 DYNA> 672800 1345.60000 -3787.36333 2065.34814 -5852.71146 302.70292 DYNA PROP> 21.26720 -3765.88671 2123.87397 21.47662 1529.43718 DYNA INTERN> 685.64947 895.45643 0.00000 374.95025 291.88005 DYNA EXTERN> -1838.53770 -3726.40666 0.00000 -2535.70331 0.00000 DYNA PRESS> 0.00000 -1019.62479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 672800 1345.60000 -3787.36333 2065.34814 -5852.71146 302.70292 DYNA PROP> 21.26720 -3767.57650 2123.87397 19.78683 1529.43718 DYNA INTERN> 685.64947 895.45643 0.00000 374.95025 291.88005 DYNA EXTERN> -1838.53770 -3726.40666 0.00000 -2535.70331 0.00000 DYNA PRESS> 0.00000 -1019.62479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672800 UPDECI: Nonbond update at step 672820 UPDECI: Nonbond update at step 672840 UPDECI: Nonbond update at step 672860 UPDECI: Nonbond update at step 672880 DYNA> 672900 1345.80000 -3785.65284 2014.13933 -5799.79217 295.19762 DYNA PROP> 21.21327 -3765.56949 2073.07746 20.08335 747.19702 DYNA INTERN> 651.18391 924.32564 0.00000 401.63104 324.70216 DYNA EXTERN> -1824.90054 -3735.14284 0.00000 -2541.59154 0.00000 DYNA PRESS> 0.00000 -498.13135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 672900 UPDECI: Nonbond update at step 672920 UPDECI: Nonbond update at step 672940 UPDECI: Nonbond update at step 672960 UPDECI: Nonbond update at step 672980 DYNA> 673000 1346.00000 -3785.48185 2060.98475 -5846.46660 302.06341 DYNA PROP> 21.26218 -3764.98332 2120.07469 20.49853 2511.69684 DYNA INTERN> 681.65336 937.65530 0.00000 381.79064 300.02674 DYNA EXTERN> -1881.23043 -3731.29667 0.00000 -2535.06554 0.00000 DYNA PRESS> 0.00000 -1674.46456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1346.00000 -3786.08557 2038.36237 -5824.44794 298.74781 AVER PROP> 21.43102 -3766.18671 2098.05571 19.89886 2149.17237 AVER INTERN> 668.31140 937.61330 0.00000 378.01044 308.48154 AVER EXTERN> -1852.95088 -3723.46607 0.00000 -2540.44767 0.00000 AVER PRESS> 0.00000 -1432.78158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1346.00000 1.17785 26.14220 26.80602 3.83147 FLUC PROP> 0.21485 0.48492 25.53957 1.14647 724.48814 FLUC INTERN> 19.04630 20.84766 0.00000 12.29760 12.07574 FLUC EXTERN> 20.56893 22.24144 0.00000 5.54928 0.00000 FLUC PRESS> 0.00000 482.99209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.34605559E-03 1.34605559E-03 E AT STEP 0 : -3766.8604 -3766.8604 CORR. COEFFICIENT : 0.80130937 0.80130937 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 673000 1346.00000 -3785.48185 2060.98475 -5846.46660 302.06341 DYNA PROP> 21.26218 -3766.13810 2120.07469 19.34375 2511.69684 DYNA INTERN> 681.65336 937.65530 0.00000 381.79064 300.02674 DYNA EXTERN> -1881.23043 -3731.29667 0.00000 -2535.06554 0.00000 DYNA PRESS> 0.00000 -1674.46456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673000 UPDECI: Nonbond update at step 673020 UPDECI: Nonbond update at step 673040 UPDECI: Nonbond update at step 673060 UPDECI: Nonbond update at step 673080 DYNA> 673100 1346.20000 -3785.61900 2008.01739 -5793.63639 294.30037 DYNA PROP> 21.42572 -3765.26084 2067.30684 20.35816 2750.49271 DYNA INTERN> 653.39332 956.15988 0.00000 396.43924 320.37079 DYNA EXTERN> -1867.57591 -3711.30139 0.00000 -2541.12232 0.00000 DYNA PRESS> 0.00000 -1833.66181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673100 UPDECI: Nonbond update at step 673120 UPDECI: Nonbond update at step 673140 UPDECI: Nonbond update at step 673160 UPDECI: Nonbond update at step 673180 DYNA> 673200 1346.40000 -3784.71302 2051.97829 -5836.69130 300.74339 DYNA PROP> 21.24275 -3764.83600 2111.25028 19.87701 1216.90357 DYNA INTERN> 650.32340 949.21064 0.00000 383.94616 297.10747 DYNA EXTERN> -1879.02173 -3712.54716 0.00000 -2525.71008 0.00000 DYNA PRESS> 0.00000 -811.26905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 673200 1346.40000 -3784.71302 2051.97829 -5836.69130 300.74339 DYNA PROP> 21.24275 -3766.64693 2111.25028 18.06609 1216.90357 DYNA INTERN> 650.32340 949.21064 0.00000 383.94616 297.10747 DYNA EXTERN> -1879.02173 -3712.54716 0.00000 -2525.71008 0.00000 DYNA PRESS> 0.00000 -811.26905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673200 UPDECI: Nonbond update at step 673220 UPDECI: Nonbond update at step 673240 UPDECI: Nonbond update at step 673260 UPDECI: Nonbond update at step 673280 DYNA> 673300 1346.60000 -3784.61528 2054.17058 -5838.78586 301.06470 DYNA PROP> 21.30942 -3764.62020 2112.99892 19.99508 2295.59086 DYNA INTERN> 662.42810 945.23690 0.00000 374.99077 320.72385 DYNA EXTERN> -1897.36491 -3720.85875 0.00000 -2523.94182 0.00000 DYNA PRESS> 0.00000 -1530.39390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673300 UPDECI: Nonbond update at step 673320 UPDECI: Nonbond update at step 673340 UPDECI: Nonbond update at step 673360 UPDECI: Nonbond update at step 673380 DYNA> 673400 1346.80000 -3783.88903 2014.17499 -5798.06402 295.20284 DYNA PROP> 21.69279 -3764.51319 2074.71192 19.37584 1765.16186 DYNA INTERN> 688.50246 924.18324 0.00000 380.74013 280.99907 DYNA EXTERN> -1820.15808 -3730.85301 0.00000 -2521.47783 0.00000 DYNA PRESS> 0.00000 -1176.77457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 673400 1346.80000 -3783.88903 2014.17499 -5798.06402 295.20284 DYNA PROP> 21.69279 -3771.42430 2074.71192 12.46473 1765.16186 DYNA INTERN> 688.50246 924.18324 0.00000 380.74013 280.99907 DYNA EXTERN> -1820.15808 -3730.85301 0.00000 -2521.47783 0.00000 DYNA PRESS> 0.00000 -1176.77457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673400 UPDECI: Nonbond update at step 673420 UPDECI: Nonbond update at step 673440 UPDECI: Nonbond update at step 673460 UPDECI: Nonbond update at step 673480 DYNA> 673500 1347.00000 -3784.74751 2040.14388 -5824.89139 299.00891 DYNA PROP> 21.71024 -3765.09987 2100.09461 19.64763 2158.37896 DYNA INTERN> 694.57537 922.87101 0.00000 399.09201 292.77945 DYNA EXTERN> -1854.55391 -3744.83935 0.00000 -2534.81598 0.00000 DYNA PRESS> 0.00000 -1438.91931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673500 UPDECI: Nonbond update at step 673520 UPDECI: Nonbond update at step 673540 UPDECI: Nonbond update at step 673560 UPDECI: Nonbond update at step 673580 DYNA> 673600 1347.20000 -3785.19511 2052.10591 -5837.30102 300.76210 DYNA PROP> 21.42985 -3765.44655 2111.92031 19.74856 2579.59068 DYNA INTERN> 658.93648 965.40942 0.00000 393.96249 305.66241 DYNA EXTERN> -1876.52426 -3761.82744 0.00000 -2522.92012 0.00000 DYNA PRESS> 0.00000 -1719.72712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 673600 1347.20000 -3785.19511 2052.10591 -5837.30102 300.76210 DYNA PROP> 21.42985 -3764.74842 2111.92031 20.44669 2579.59068 DYNA INTERN> 658.93648 965.40942 0.00000 393.96249 305.66241 DYNA EXTERN> -1876.52426 -3761.82744 0.00000 -2522.92012 0.00000 DYNA PRESS> 0.00000 -1719.72712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673600 UPDECI: Nonbond update at step 673620 UPDECI: Nonbond update at step 673640 UPDECI: Nonbond update at step 673660 UPDECI: Nonbond update at step 673680 DYNA> 673700 1347.40000 -3786.50163 2052.24920 -5838.75082 300.78310 DYNA PROP> 21.17931 -3765.28093 2110.26520 21.22070 1381.57022 DYNA INTERN> 633.15504 962.54445 0.00000 379.46625 302.64301 DYNA EXTERN> -1831.42101 -3752.81280 0.00000 -2532.32576 0.00000 DYNA PRESS> 0.00000 -921.04682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673700 UPDECI: Nonbond update at step 673720 UPDECI: Nonbond update at step 673740 UPDECI: Nonbond update at step 673760 UPDECI: Nonbond update at step 673780 DYNA> 673800 1347.60000 -3784.65645 2018.37364 -5803.03008 295.81821 DYNA PROP> 21.35337 -3764.80866 2077.30165 19.84779 1459.35376 DYNA INTERN> 657.25370 947.83593 0.00000 373.71946 320.61197 DYNA EXTERN> -1843.80279 -3719.55916 0.00000 -2539.08920 0.00000 DYNA PRESS> 0.00000 -972.90251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 673800 1347.60000 -3784.65645 2018.37364 -5803.03008 295.81821 DYNA PROP> 21.35337 -3764.14731 2077.30165 20.50914 1459.35376 DYNA INTERN> 657.25370 947.83593 0.00000 373.71946 320.61197 DYNA EXTERN> -1843.80279 -3719.55916 0.00000 -2539.08920 0.00000 DYNA PRESS> 0.00000 -972.90251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673800 UPDECI: Nonbond update at step 673820 UPDECI: Nonbond update at step 673840 UPDECI: Nonbond update at step 673860 UPDECI: Nonbond update at step 673880 DYNA> 673900 1347.80000 -3784.66373 2033.96878 -5818.63251 298.10387 DYNA PROP> 21.59155 -3765.80156 2094.07661 18.86216 1767.81920 DYNA INTERN> 683.17844 941.09098 0.00000 377.49627 277.83438 DYNA EXTERN> -1870.45461 -3676.74501 0.00000 -2551.03296 0.00000 DYNA PRESS> 0.00000 -1178.54613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 673900 UPDECI: Nonbond update at step 673920 UPDECI: Nonbond update at step 673940 UPDECI: Nonbond update at step 673960 UPDECI: Nonbond update at step 673980 DYNA> 674000 1348.00000 -3785.09545 2061.64270 -5846.73816 302.15984 DYNA PROP> 21.31897 -3765.82188 2120.96804 19.27357 2724.87774 DYNA INTERN> 676.14970 899.76575 0.00000 370.28319 310.33767 DYNA EXTERN> -1833.61292 -3730.24403 0.00000 -2539.41751 0.00000 DYNA PRESS> 0.00000 -1816.58516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1348.00000 -3784.85723 2038.80148 -5823.65871 298.81217 AVER PROP> 21.41511 -3765.04349 2098.24272 19.81374 2030.61905 AVER INTERN> 668.08192 939.98987 0.00000 383.92318 301.13337 AVER EXTERN> -1865.44124 -3717.65976 0.00000 -2533.68605 0.00000 AVER PRESS> 0.00000 -1353.74603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1348.00000 1.25246 26.03486 26.75675 3.81574 FLUC PROP> 0.23501 0.42671 25.33010 1.30481 830.87697 FLUC INTERN> 18.42548 20.15857 0.00000 14.39692 11.73340 FLUC EXTERN> 19.57757 24.97501 0.00000 9.40014 0.00000 FLUC PRESS> 0.00000 553.91798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.00207621E-04 -8.00207621E-04 E AT STEP 0 : -3764.6430 -3764.6430 CORR. COEFFICIENT : -0.54134939 -0.54134939 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 674000 1348.00000 -3785.09545 2061.64270 -5846.73816 302.15984 DYNA PROP> 21.31897 -3765.05861 2120.96804 20.03684 2724.87774 DYNA INTERN> 676.14970 899.76575 0.00000 370.28319 310.33767 DYNA EXTERN> -1833.61292 -3730.24403 0.00000 -2539.41751 0.00000 DYNA PRESS> 0.00000 -1816.58516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674000 UPDECI: Nonbond update at step 674020 UPDECI: Nonbond update at step 674040 UPDECI: Nonbond update at step 674060 UPDECI: Nonbond update at step 674080 DYNA> 674100 1348.20000 -3786.87561 2037.09794 -5823.97355 298.56249 DYNA PROP> 21.01658 -3765.47242 2094.73485 21.40319 2089.61241 DYNA INTERN> 643.44806 937.77712 0.00000 384.41611 300.51672 DYNA EXTERN> -1805.36881 -3741.19275 0.00000 -2543.57001 0.00000 DYNA PRESS> 0.00000 -1393.07494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674100 UPDECI: Nonbond update at step 674120 UPDECI: Nonbond update at step 674140 UPDECI: Nonbond update at step 674160 UPDECI: Nonbond update at step 674180 DYNA> 674200 1348.40000 -3786.10212 2040.35930 -5826.46142 299.04049 DYNA PROP> 21.30826 -3766.03588 2098.84669 20.06624 2608.32460 DYNA INTERN> 659.63592 930.56900 0.00000 408.43854 299.53971 DYNA EXTERN> -1837.16210 -3718.30506 0.00000 -2569.17744 0.00000 DYNA PRESS> 0.00000 -1738.88307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 674200 1348.40000 -3786.10212 2040.35930 -5826.46142 299.04049 DYNA PROP> 21.30826 -3762.96014 2098.84669 23.14198 2608.32460 DYNA INTERN> 659.63592 930.56900 0.00000 408.43854 299.53971 DYNA EXTERN> -1837.16210 -3718.30506 0.00000 -2569.17744 0.00000 DYNA PRESS> 0.00000 -1738.88307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674200 UPDECI: Nonbond update at step 674220 UPDECI: Nonbond update at step 674240 UPDECI: Nonbond update at step 674260 UPDECI: Nonbond update at step 674280 DYNA> 674300 1348.60000 -3785.46618 2035.85486 -5821.32104 298.38030 DYNA PROP> 21.35360 -3765.87615 2094.48334 19.59003 3402.30904 DYNA INTERN> 684.84639 898.60524 0.00000 384.31266 307.31116 DYNA EXTERN> -1844.89024 -3678.38627 0.00000 -2573.11999 0.00000 DYNA PRESS> 0.00000 -2268.20603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674300 UPDECI: Nonbond update at step 674320 UPDECI: Nonbond update at step 674340 UPDECI: Nonbond update at step 674360 UPDECI: Nonbond update at step 674380 DYNA> 674400 1348.80000 -3785.71336 2053.75468 -5839.46804 301.00375 DYNA PROP> 21.22925 -3765.50722 2111.55032 20.20614 1634.56849 DYNA INTERN> 667.66853 959.02963 0.00000 372.17917 309.32091 DYNA EXTERN> -1873.44281 -3715.05753 0.00000 -2559.16596 0.00000 DYNA PRESS> 0.00000 -1089.71233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 674400 1348.80000 -3785.71336 2053.75468 -5839.46804 301.00375 DYNA PROP> 21.22925 -3770.38241 2111.55032 15.33095 1634.56849 DYNA INTERN> 667.66853 959.02963 0.00000 372.17917 309.32091 DYNA EXTERN> -1873.44281 -3715.05753 0.00000 -2559.16596 0.00000 DYNA PRESS> 0.00000 -1089.71233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674400 UPDECI: Nonbond update at step 674420 UPDECI: Nonbond update at step 674440 UPDECI: Nonbond update at step 674460 UPDECI: Nonbond update at step 674480 DYNA> 674500 1349.00000 -3785.58913 2054.22302 -5839.81215 301.07239 DYNA PROP> 21.26362 -3765.09397 2112.46758 20.49516 1908.33324 DYNA INTERN> 663.78908 911.63081 0.00000 392.07266 302.85967 DYNA EXTERN> -1834.06049 -3747.26217 0.00000 -2528.84172 0.00000 DYNA PRESS> 0.00000 -1272.22216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674500 UPDECI: Nonbond update at step 674520 UPDECI: Nonbond update at step 674540 UPDECI: Nonbond update at step 674560 UPDECI: Nonbond update at step 674580 DYNA> 674600 1349.20000 -3785.33272 2050.11324 -5835.44596 300.47005 DYNA PROP> 21.30874 -3764.84075 2108.68262 20.49197 1118.14325 DYNA INTERN> 662.93108 914.70385 0.00000 388.74219 309.95493 DYNA EXTERN> -1867.60882 -3702.77566 0.00000 -2541.39352 0.00000 DYNA PRESS> 0.00000 -745.42883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 674600 1349.20000 -3785.33272 2050.11324 -5835.44596 300.47005 DYNA PROP> 21.30874 -3757.67510 2108.68262 27.65763 1118.14325 DYNA INTERN> 662.93108 914.70385 0.00000 388.74219 309.95493 DYNA EXTERN> -1867.60882 -3702.77566 0.00000 -2541.39352 0.00000 DYNA PRESS> 0.00000 -745.42883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674600 UPDECI: Nonbond update at step 674620 UPDECI: Nonbond update at step 674640 UPDECI: Nonbond update at step 674660 UPDECI: Nonbond update at step 674680 DYNA> 674700 1349.40000 -3783.67707 2022.59242 -5806.26950 296.43652 DYNA PROP> 21.35689 -3764.75045 2082.20936 18.92662 1077.18860 DYNA INTERN> 670.83484 936.34814 0.00000 383.46336 302.25184 DYNA EXTERN> -1808.92572 -3739.60273 0.00000 -2550.63922 0.00000 DYNA PRESS> 0.00000 -718.12574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674700 UPDECI: Nonbond update at step 674720 UPDECI: Nonbond update at step 674740 UPDECI: Nonbond update at step 674760 UPDECI: Nonbond update at step 674780 DYNA> 674800 1349.60000 -3784.50939 2041.24897 -5825.75836 299.17088 DYNA PROP> 21.23637 -3765.01512 2100.89206 19.49427 2644.92565 DYNA INTERN> 656.50041 938.10566 0.00000 388.47722 298.05802 DYNA EXTERN> -1790.87626 -3775.03687 0.00000 -2540.98654 0.00000 DYNA PRESS> 0.00000 -1763.28376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 674800 1349.60000 -3784.50939 2041.24897 -5825.75836 299.17088 DYNA PROP> 21.23637 -3761.86794 2100.89206 22.64145 2644.92565 DYNA INTERN> 656.50041 938.10566 0.00000 388.47722 298.05802 DYNA EXTERN> -1790.87626 -3775.03687 0.00000 -2540.98654 0.00000 DYNA PRESS> 0.00000 -1763.28376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674800 UPDECI: Nonbond update at step 674820 UPDECI: Nonbond update at step 674840 UPDECI: Nonbond update at step 674860 UPDECI: Nonbond update at step 674880 DYNA> 674900 1349.80000 -3785.94706 2066.07214 -5852.01920 302.80903 DYNA PROP> 21.01183 -3765.31530 2124.06903 20.63176 3459.50098 DYNA INTERN> 655.07859 957.60302 0.00000 352.10461 288.39084 DYNA EXTERN> -1856.25952 -3678.85051 0.00000 -2570.08622 0.00000 DYNA PRESS> 0.00000 -2306.33399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 674900 UPDECI: Nonbond update at step 674920 UPDECI: Nonbond update at step 674940 UPDECI: Nonbond update at step 674960 UPDECI: Nonbond update at step 674980 DYNA> 675000 1350.00000 -3783.78316 2028.92615 -5812.70931 297.36481 DYNA PROP> 21.73515 -3765.41848 2089.36540 18.36468 2654.14111 DYNA INTERN> 674.84121 914.49120 0.00000 392.30016 309.14091 DYNA EXTERN> -1804.69575 -3733.28120 0.00000 -2565.50584 0.00000 DYNA PRESS> 0.00000 -1769.42740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1350.00000 -3785.00313 2039.64007 -5824.64320 298.93507 AVER PROP> 21.34422 -3765.33629 2098.64696 19.66684 2082.19731 AVER INTERN> 667.99816 931.66399 0.00000 379.76541 306.73425 AVER EXTERN> -1834.00568 -3723.82645 0.00000 -2552.97289 0.00000 AVER PRESS> 0.00000 -1388.13154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1350.00000 1.09420 23.70183 24.32200 3.47380 FLUC PROP> 0.20634 0.46093 23.11203 1.09577 814.11449 FLUC INTERN> 16.93762 19.10887 0.00000 13.84874 11.57060 FLUC EXTERN> 19.84934 18.47619 0.00000 12.83116 0.00000 FLUC PRESS> 0.00000 542.74300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.29301872E-04 9.29301872E-04 E AT STEP 0 : -3765.8014 -3765.8014 CORR. COEFFICIENT : 0.58200532 0.58200532 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 675000 1350.00000 -3783.78316 2028.92615 -5812.70931 297.36481 DYNA PROP> 21.73515 -3767.31230 2089.36540 16.47086 2654.14111 DYNA INTERN> 674.84121 914.49120 0.00000 392.30016 309.14091 DYNA EXTERN> -1804.69575 -3733.28120 0.00000 -2565.50584 0.00000 DYNA PRESS> 0.00000 -1769.42740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675000 UPDECI: Nonbond update at step 675020 UPDECI: Nonbond update at step 675040 UPDECI: Nonbond update at step 675060 UPDECI: Nonbond update at step 675080 DYNA> 675100 1350.20000 -3784.65894 2051.89586 -5836.55480 300.73131 DYNA PROP> 21.39964 -3765.98925 2111.38448 18.66970 430.28852 DYNA INTERN> 649.49183 946.89537 0.00000 370.43049 319.59419 DYNA EXTERN> -1841.39374 -3707.58201 0.00000 -2573.99094 0.00000 DYNA PRESS> 0.00000 -286.85901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675100 UPDECI: Nonbond update at step 675120 UPDECI: Nonbond update at step 675140 UPDECI: Nonbond update at step 675160 UPDECI: Nonbond update at step 675180 DYNA> 675200 1350.40000 -3783.05117 2018.92612 -5801.97729 295.89918 DYNA PROP> 21.78302 -3764.86783 2079.42709 18.18335 2727.73780 DYNA INTERN> 685.44577 933.66775 0.00000 395.33895 301.57621 DYNA EXTERN> -1827.82573 -3731.27817 0.00000 -2558.90206 0.00000 DYNA PRESS> 0.00000 -1818.49187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 675200 1350.40000 -3783.05117 2018.92612 -5801.97729 295.89918 DYNA PROP> 21.78302 -3768.20314 2079.42709 14.84803 2727.73780 DYNA INTERN> 685.44577 933.66775 0.00000 395.33895 301.57621 DYNA EXTERN> -1827.82573 -3731.27817 0.00000 -2558.90206 0.00000 DYNA PRESS> 0.00000 -1818.49187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675200 UPDECI: Nonbond update at step 675220 UPDECI: Nonbond update at step 675240 UPDECI: Nonbond update at step 675260 UPDECI: Nonbond update at step 675280 DYNA> 675300 1350.60000 -3784.58109 2055.70716 -5840.28825 301.28991 DYNA PROP> 21.21888 -3763.80444 2113.86503 20.77665 1837.68163 DYNA INTERN> 648.42770 927.83102 0.00000 374.46003 301.04976 DYNA EXTERN> -1822.24178 -3723.12729 0.00000 -2546.68768 0.00000 DYNA PRESS> 0.00000 -1225.12109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675300 UPDECI: Nonbond update at step 675320 UPDECI: Nonbond update at step 675340 UPDECI: Nonbond update at step 675360 UPDECI: Nonbond update at step 675380 DYNA> 675400 1350.80000 -3783.97952 2063.10964 -5847.08915 302.37483 DYNA PROP> 21.36184 -3763.56839 2121.65397 20.41113 2275.24278 DYNA INTERN> 644.31020 920.02225 0.00000 384.90328 300.55232 DYNA EXTERN> -1844.64531 -3697.77639 0.00000 -2554.45550 0.00000 DYNA PRESS> 0.00000 -1516.82852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 675400 1350.80000 -3783.97952 2063.10964 -5847.08915 302.37483 DYNA PROP> 21.36184 -3758.18821 2121.65397 25.79131 2275.24278 DYNA INTERN> 644.31020 920.02225 0.00000 384.90328 300.55232 DYNA EXTERN> -1844.64531 -3697.77639 0.00000 -2554.45550 0.00000 DYNA PRESS> 0.00000 -1516.82852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675400 UPDECI: Nonbond update at step 675420 UPDECI: Nonbond update at step 675440 UPDECI: Nonbond update at step 675460 UPDECI: Nonbond update at step 675480 DYNA> 675500 1351.00000 -3784.04327 2054.01461 -5838.05788 301.04184 DYNA PROP> 21.15229 -3763.15451 2112.04624 20.88876 2778.22418 DYNA INTERN> 633.46812 916.22487 0.00000 375.12777 324.36219 DYNA EXTERN> -1810.50748 -3717.72265 0.00000 -2559.01071 0.00000 DYNA PRESS> 0.00000 -1852.14945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675500 UPDECI: Nonbond update at step 675520 UPDECI: Nonbond update at step 675540 UPDECI: Nonbond update at step 675560 UPDECI: Nonbond update at step 675580 DYNA> 675600 1351.20000 -3781.33997 2036.43433 -5817.77430 298.46523 DYNA PROP> 21.96217 -3764.23103 2097.74675 17.10894 2308.24506 DYNA INTERN> 706.71815 897.98285 0.00000 382.22865 298.65712 DYNA EXTERN> -1827.27258 -3726.54266 0.00000 -2549.54582 0.00000 DYNA PRESS> 0.00000 -1538.83004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 675600 1351.20000 -3781.33997 2036.43433 -5817.77430 298.46523 DYNA PROP> 21.96217 -3757.74876 2097.74675 23.59121 2308.24506 DYNA INTERN> 706.71815 897.98285 0.00000 382.22865 298.65712 DYNA EXTERN> -1827.27258 -3726.54266 0.00000 -2549.54582 0.00000 DYNA PRESS> 0.00000 -1538.83004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675600 UPDECI: Nonbond update at step 675620 UPDECI: Nonbond update at step 675640 UPDECI: Nonbond update at step 675660 UPDECI: Nonbond update at step 675680 DYNA> 675700 1351.40000 -3784.49625 2025.29324 -5809.78949 296.83236 DYNA PROP> 21.03880 -3763.18292 2082.46056 21.31333 987.92136 DYNA INTERN> 649.70415 937.70927 0.00000 400.56585 297.93292 DYNA EXTERN> -1851.49789 -3696.14967 0.00000 -2548.05411 0.00000 DYNA PRESS> 0.00000 -658.61424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675700 UPDECI: Nonbond update at step 675720 UPDECI: Nonbond update at step 675740 UPDECI: Nonbond update at step 675760 UPDECI: Nonbond update at step 675780 DYNA> 675800 1351.60000 -3781.64532 2005.05818 -5786.70350 293.86666 DYNA PROP> 21.48721 -3762.89588 2064.58702 18.74944 1870.76541 DYNA INTERN> 698.40580 909.02082 0.00000 373.21065 308.06072 DYNA EXTERN> -1843.38782 -3692.36377 0.00000 -2539.64991 0.00000 DYNA PRESS> 0.00000 -1247.17694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 675800 1351.60000 -3781.64532 2005.05818 -5786.70350 293.86666 DYNA PROP> 21.48721 -3760.99543 2064.58702 20.64989 1870.76541 DYNA INTERN> 698.40580 909.02082 0.00000 373.21065 308.06072 DYNA EXTERN> -1843.38782 -3692.36377 0.00000 -2539.64991 0.00000 DYNA PRESS> 0.00000 -1247.17694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675800 UPDECI: Nonbond update at step 675820 UPDECI: Nonbond update at step 675840 UPDECI: Nonbond update at step 675860 UPDECI: Nonbond update at step 675880 DYNA> 675900 1351.80000 -3782.22468 2030.93526 -5813.15994 297.65927 DYNA PROP> 21.57668 -3763.55280 2090.05816 18.67188 1259.84226 DYNA INTERN> 679.76057 928.48873 0.00000 378.33233 309.25170 DYNA EXTERN> -1871.55594 -3712.25889 0.00000 -2525.17845 0.00000 DYNA PRESS> 0.00000 -839.89484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 675900 UPDECI: Nonbond update at step 675920 UPDECI: Nonbond update at step 675940 UPDECI: Nonbond update at step 675960 UPDECI: Nonbond update at step 675980 DYNA> 676000 1352.00000 -3781.90639 2021.72250 -5803.62889 296.30903 DYNA PROP> 21.33164 -3763.04648 2080.92843 18.85991 3071.41287 DYNA INTERN> 670.70811 924.34315 0.00000 377.96767 323.92790 DYNA EXTERN> -1862.25536 -3703.11831 0.00000 -2535.20205 0.00000 DYNA PRESS> 0.00000 -2047.60858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1352.00000 -3783.54887 2037.89989 -5821.44876 298.68003 AVER PROP> 21.34278 -3763.92509 2096.76855 19.62378 2094.65065 AVER INTERN> 666.27976 928.89391 0.00000 381.01365 303.85624 AVER EXTERN> -1841.43307 -3708.21202 0.00000 -2551.84722 0.00000 AVER PRESS> 0.00000 -1396.43377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1352.00000 1.50643 24.35352 25.02940 3.56932 FLUC PROP> 0.22716 0.94101 23.66302 1.27502 806.69594 FLUC INTERN> 18.04177 19.49583 0.00000 14.05109 11.21553 FLUC EXTERN> 25.07691 19.17306 0.00000 13.86060 0.00000 FLUC PRESS> 0.00000 537.79729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.80587984E-03 2.80587984E-03 E AT STEP 0 : -3765.3294 -3765.3294 CORR. COEFFICIENT : 0.86076715 0.86076715 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 676000 1352.00000 -3781.90639 2021.72250 -5803.62889 296.30903 DYNA PROP> 21.33164 -3762.53223 2080.92843 19.37415 3071.41287 DYNA INTERN> 670.70811 924.34315 0.00000 377.96767 323.92790 DYNA EXTERN> -1862.25536 -3703.11831 0.00000 -2535.20205 0.00000 DYNA PRESS> 0.00000 -2047.60858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676000 UPDECI: Nonbond update at step 676020 UPDECI: Nonbond update at step 676040 UPDECI: Nonbond update at step 676060 UPDECI: Nonbond update at step 676080 DYNA> 676100 1352.20000 -3783.29391 2064.58092 -5847.87483 302.59047 DYNA PROP> 21.05467 -3762.38319 2121.37324 20.91071 2881.83700 DYNA INTERN> 658.03309 909.15073 0.00000 382.02823 304.44563 DYNA EXTERN> -1875.66061 -3695.37347 0.00000 -2530.49842 0.00000 DYNA PRESS> 0.00000 -1921.22466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676100 UPDECI: Nonbond update at step 676120 UPDECI: Nonbond update at step 676140 UPDECI: Nonbond update at step 676160 UPDECI: Nonbond update at step 676180 DYNA> 676200 1352.40000 -3781.15261 2048.65500 -5829.80761 300.25632 DYNA PROP> 21.31544 -3762.06592 2107.02232 19.08669 2083.97016 DYNA INTERN> 667.84603 976.79402 0.00000 393.54722 268.82588 DYNA EXTERN> -1877.43744 -3732.38740 0.00000 -2526.99592 0.00000 DYNA PRESS> 0.00000 -1389.31344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 676200 1352.40000 -3781.15261 2048.65500 -5829.80761 300.25632 DYNA PROP> 21.31544 -3759.38980 2107.02232 21.76280 2083.97016 DYNA INTERN> 667.84603 976.79402 0.00000 393.54722 268.82588 DYNA EXTERN> -1877.43744 -3732.38740 0.00000 -2526.99592 0.00000 DYNA PRESS> 0.00000 -1389.31344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676200 UPDECI: Nonbond update at step 676220 UPDECI: Nonbond update at step 676240 UPDECI: Nonbond update at step 676260 UPDECI: Nonbond update at step 676280 DYNA> 676300 1352.60000 -3783.44612 2040.56768 -5824.01380 299.07103 DYNA PROP> 21.06086 -3762.19803 2097.95524 21.24809 2487.30749 DYNA INTERN> 650.56013 935.50718 0.00000 371.92625 316.82744 DYNA EXTERN> -1834.23317 -3713.46065 0.00000 -2551.14096 0.00000 DYNA PRESS> 0.00000 -1658.20499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676300 UPDECI: Nonbond update at step 676320 UPDECI: Nonbond update at step 676340 UPDECI: Nonbond update at step 676360 UPDECI: Nonbond update at step 676380 DYNA> 676400 1352.80000 -3781.26694 2027.10267 -5808.36962 297.09756 DYNA PROP> 21.51646 -3762.92361 2087.14471 18.34333 2342.08195 DYNA INTERN> 666.30152 950.89888 0.00000 378.62369 287.77965 DYNA EXTERN> -1835.71510 -3705.20613 0.00000 -2551.05212 0.00000 DYNA PRESS> 0.00000 -1561.38797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 676400 1352.80000 -3781.26694 2027.10267 -5808.36962 297.09756 DYNA PROP> 21.51646 -3760.92399 2087.14471 20.34295 2342.08195 DYNA INTERN> 666.30152 950.89888 0.00000 378.62369 287.77965 DYNA EXTERN> -1835.71510 -3705.20613 0.00000 -2551.05212 0.00000 DYNA PRESS> 0.00000 -1561.38797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676400 UPDECI: Nonbond update at step 676420 UPDECI: Nonbond update at step 676440 UPDECI: Nonbond update at step 676460 UPDECI: Nonbond update at step 676480 DYNA> 676500 1353.00000 -3783.53170 2044.51249 -5828.04419 299.64919 DYNA PROP> 21.17464 -3763.19576 2102.89906 20.33594 2528.43561 DYNA INTERN> 668.05622 924.33019 0.00000 380.05434 318.48823 DYNA EXTERN> -1814.01910 -3751.89930 0.00000 -2553.05477 0.00000 DYNA PRESS> 0.00000 -1685.62374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676500 UPDECI: Nonbond update at step 676520 UPDECI: Nonbond update at step 676540 UPDECI: Nonbond update at step 676560 UPDECI: Nonbond update at step 676580 DYNA> 676600 1353.20000 -3782.62821 2026.80253 -5809.43073 297.05357 DYNA PROP> 21.34533 -3763.95261 2086.26171 18.67559 3045.06121 DYNA INTERN> 676.61009 947.83221 0.00000 360.99292 305.73534 DYNA EXTERN> -1796.66893 -3743.06011 0.00000 -2560.87226 0.00000 DYNA PRESS> 0.00000 -2030.04081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 676600 1353.20000 -3782.62821 2026.80253 -5809.43073 297.05357 DYNA PROP> 21.34533 -3759.87412 2086.26171 22.75409 3045.06121 DYNA INTERN> 676.61009 947.83221 0.00000 360.99292 305.73534 DYNA EXTERN> -1796.66893 -3743.06011 0.00000 -2560.87226 0.00000 DYNA PRESS> 0.00000 -2030.04081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676600 UPDECI: Nonbond update at step 676620 UPDECI: Nonbond update at step 676640 UPDECI: Nonbond update at step 676660 UPDECI: Nonbond update at step 676680 DYNA> 676700 1353.40000 -3784.85324 2057.04802 -5841.90126 301.48643 DYNA PROP> 20.87691 -3763.03974 2113.54429 21.81350 1135.75985 DYNA INTERN> 660.31673 938.17444 0.00000 392.96269 281.89267 DYNA EXTERN> -1830.53348 -3738.06621 0.00000 -2546.64809 0.00000 DYNA PRESS> 0.00000 -757.17323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676700 UPDECI: Nonbond update at step 676720 UPDECI: Nonbond update at step 676740 UPDECI: Nonbond update at step 676760 UPDECI: Nonbond update at step 676780 DYNA> 676800 1353.60000 -3780.58275 1990.10178 -5770.68454 291.67461 DYNA PROP> 21.78824 -3763.04635 2051.45759 17.53640 2526.26403 DYNA INTERN> 691.11850 979.53041 0.00000 356.82728 305.03898 DYNA EXTERN> -1821.46194 -3724.98721 0.00000 -2556.75055 0.00000 DYNA PRESS> 0.00000 -1684.17602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 676800 1353.60000 -3780.58275 1990.10178 -5770.68454 291.67461 DYNA PROP> 21.78824 -3765.60637 2051.45759 14.97638 2526.26403 DYNA INTERN> 691.11850 979.53041 0.00000 356.82728 305.03898 DYNA EXTERN> -1821.46194 -3724.98721 0.00000 -2556.75055 0.00000 DYNA PRESS> 0.00000 -1684.17602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676800 UPDECI: Nonbond update at step 676820 UPDECI: Nonbond update at step 676840 UPDECI: Nonbond update at step 676860 UPDECI: Nonbond update at step 676880 DYNA> 676900 1353.80000 -3781.26160 2018.72186 -5799.98346 295.86924 DYNA PROP> 21.50884 -3762.40176 2079.28434 18.85984 1606.03395 DYNA INTERN> 681.95214 951.93090 0.00000 372.99582 303.83474 DYNA EXTERN> -1794.25552 -3774.00840 0.00000 -2542.43314 0.00000 DYNA PRESS> 0.00000 -1070.68930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 676900 UPDECI: Nonbond update at step 676920 UPDECI: Nonbond update at step 676940 UPDECI: Nonbond update at step 676960 UPDECI: Nonbond update at step 676980 DYNA> 677000 1354.00000 -3781.71096 2020.77962 -5802.49058 296.17084 DYNA PROP> 21.54940 -3761.74765 2080.47952 19.96331 1422.73414 DYNA INTERN> 672.90193 938.82516 0.00000 386.96035 312.89245 DYNA EXTERN> -1844.91073 -3737.09242 0.00000 -2532.06731 0.00000 DYNA PRESS> 0.00000 -948.48943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1354.00000 -3782.35578 2039.24461 -5821.60038 298.87711 AVER PROP> 21.28639 -3762.76140 2098.03002 19.59438 2118.20630 AVER INTERN> 670.18516 940.36532 0.00000 380.04241 299.58684 AVER EXTERN> -1843.19581 -3721.68757 0.00000 -2546.89672 0.00000 AVER PRESS> 0.00000 -1412.13753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1354.00000 1.27200 24.32815 25.05147 3.56560 FLUC PROP> 0.23610 0.58108 23.73597 1.25346 715.09024 FLUC INTERN> 17.31351 19.51709 0.00000 13.39550 12.61658 FLUC EXTERN> 26.42003 23.59445 0.00000 12.00138 0.00000 FLUC PRESS> 0.00000 476.72683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.31426822E-05 -5.31426822E-05 E AT STEP 0 : -3762.7348 -3762.7348 CORR. COEFFICIENT : -2.64008002E-02 -2.64008002E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 677000 1354.00000 -3781.71096 2020.77962 -5802.49058 296.17084 DYNA PROP> 21.54940 -3763.77098 2080.47952 17.93998 1422.73414 DYNA INTERN> 672.90193 938.82516 0.00000 386.96035 312.89245 DYNA EXTERN> -1844.91073 -3737.09242 0.00000 -2532.06731 0.00000 DYNA PRESS> 0.00000 -948.48943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677000 UPDECI: Nonbond update at step 677020 UPDECI: Nonbond update at step 677040 UPDECI: Nonbond update at step 677060 UPDECI: Nonbond update at step 677080 DYNA> 677100 1354.20000 -3784.38267 2082.62934 -5867.01201 305.23570 DYNA PROP> 21.16419 -3763.16197 2140.65949 21.22070 2131.01929 DYNA INTERN> 643.16590 944.29861 0.00000 389.62500 297.50907 DYNA EXTERN> -1855.11659 -3737.75702 0.00000 -2548.73698 0.00000 DYNA PRESS> 0.00000 -1420.67953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677100 UPDECI: Nonbond update at step 677120 UPDECI: Nonbond update at step 677140 UPDECI: Nonbond update at step 677160 UPDECI: Nonbond update at step 677180 DYNA> 677200 1354.40000 -3783.55124 2076.71888 -5860.27012 304.36944 DYNA PROP> 21.27088 -3763.24515 2135.40489 20.30609 2731.46882 DYNA INTERN> 637.17413 979.10618 0.00000 371.39933 294.49206 DYNA EXTERN> -1836.80063 -3749.54057 0.00000 -2556.10062 0.00000 DYNA PRESS> 0.00000 -1820.97921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 677200 1354.40000 -3783.55124 2076.71888 -5860.27012 304.36944 DYNA PROP> 21.27088 -3767.70444 2135.40489 15.84680 2731.46882 DYNA INTERN> 637.17413 979.10618 0.00000 371.39933 294.49206 DYNA EXTERN> -1836.80063 -3749.54057 0.00000 -2556.10062 0.00000 DYNA PRESS> 0.00000 -1820.97921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677200 UPDECI: Nonbond update at step 677220 UPDECI: Nonbond update at step 677240 UPDECI: Nonbond update at step 677260 UPDECI: Nonbond update at step 677280 DYNA> 677300 1354.60000 -3782.24008 2051.10784 -5833.34793 300.61582 DYNA PROP> 21.58093 -3763.28546 2111.44590 18.95462 2866.40163 DYNA INTERN> 683.34903 939.34525 0.00000 357.95012 316.08532 DYNA EXTERN> -1851.69395 -3709.87835 0.00000 -2568.50534 0.00000 DYNA PRESS> 0.00000 -1910.93442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677300 UPDECI: Nonbond update at step 677320 UPDECI: Nonbond update at step 677340 UPDECI: Nonbond update at step 677360 UPDECI: Nonbond update at step 677380 DYNA> 677400 1354.80000 -3782.77150 2086.43502 -5869.20652 305.79347 DYNA PROP> 21.05738 -3762.59772 2144.97945 20.17378 1586.67337 DYNA INTERN> 640.37730 968.35065 0.00000 362.13165 300.03896 DYNA EXTERN> -1850.40097 -3736.98625 0.00000 -2552.71786 0.00000 DYNA PRESS> 0.00000 -1057.78225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 677400 1354.80000 -3782.77150 2086.43502 -5869.20652 305.79347 DYNA PROP> 21.05738 -3766.36926 2144.97945 16.40224 1586.67337 DYNA INTERN> 640.37730 968.35065 0.00000 362.13165 300.03896 DYNA EXTERN> -1850.40097 -3736.98625 0.00000 -2552.71786 0.00000 DYNA PRESS> 0.00000 -1057.78225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677400 UPDECI: Nonbond update at step 677420 UPDECI: Nonbond update at step 677440 UPDECI: Nonbond update at step 677460 UPDECI: Nonbond update at step 677480 DYNA> 677500 1355.00000 -3782.78434 2051.24968 -5834.03402 300.63661 DYNA PROP> 21.09370 -3762.19140 2109.72196 20.59294 3412.82708 DYNA INTERN> 681.13771 934.45582 0.00000 386.20693 302.72763 DYNA EXTERN> -1862.03984 -3723.88425 0.00000 -2552.63803 0.00000 DYNA PRESS> 0.00000 -2275.21806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677500 UPDECI: Nonbond update at step 677520 UPDECI: Nonbond update at step 677540 UPDECI: Nonbond update at step 677560 UPDECI: Nonbond update at step 677580 DYNA> 677600 1355.20000 -3781.39980 2052.56272 -5833.96252 300.82905 DYNA PROP> 21.24449 -3761.90892 2111.30579 19.49088 1416.93331 DYNA INTERN> 669.75741 922.31423 0.00000 384.27545 298.50045 DYNA EXTERN> -1800.42877 -3773.61808 0.00000 -2534.76322 0.00000 DYNA PRESS> 0.00000 -944.62220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 677600 1355.20000 -3781.39980 2052.56272 -5833.96252 300.82905 DYNA PROP> 21.24449 -3760.26055 2111.30579 21.13924 1416.93331 DYNA INTERN> 669.75741 922.31423 0.00000 384.27545 298.50045 DYNA EXTERN> -1800.42877 -3773.61808 0.00000 -2534.76322 0.00000 DYNA PRESS> 0.00000 -944.62220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677600 UPDECI: Nonbond update at step 677620 UPDECI: Nonbond update at step 677640 UPDECI: Nonbond update at step 677660 UPDECI: Nonbond update at step 677680 DYNA> 677700 1355.40000 -3781.10106 2016.19948 -5797.30054 295.49956 DYNA PROP> 21.41545 -3761.67311 2075.55233 19.42795 2470.93579 DYNA INTERN> 681.08481 969.80612 0.00000 383.30526 310.88627 DYNA EXTERN> -1881.21596 -3728.03316 0.00000 -2533.13387 0.00000 DYNA PRESS> 0.00000 -1647.29053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677700 UPDECI: Nonbond update at step 677720 UPDECI: Nonbond update at step 677740 UPDECI: Nonbond update at step 677760 UPDECI: Nonbond update at step 677780 DYNA> 677800 1355.60000 -3782.96072 2054.66129 -5837.62201 301.13662 DYNA PROP> 21.12005 -3761.92596 2112.78366 21.03476 1428.32239 DYNA INTERN> 638.81747 943.64503 0.00000 384.41661 289.70443 DYNA EXTERN> -1812.33004 -3753.04354 0.00000 -2528.83198 0.00000 DYNA PRESS> 0.00000 -952.21493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 677800 1355.60000 -3782.96072 2054.66129 -5837.62201 301.13662 DYNA PROP> 21.12005 -3760.05420 2112.78366 22.90652 1428.32239 DYNA INTERN> 638.81747 943.64503 0.00000 384.41661 289.70443 DYNA EXTERN> -1812.33004 -3753.04354 0.00000 -2528.83198 0.00000 DYNA PRESS> 0.00000 -952.21493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677800 UPDECI: Nonbond update at step 677820 UPDECI: Nonbond update at step 677840 UPDECI: Nonbond update at step 677860 UPDECI: Nonbond update at step 677880 DYNA> 677900 1355.80000 -3781.44969 2039.44248 -5820.89217 298.90611 DYNA PROP> 21.62893 -3762.76077 2099.20818 18.68892 1832.02768 DYNA INTERN> 688.17407 932.95856 0.00000 379.75812 280.11260 DYNA EXTERN> -1818.67716 -3728.11580 0.00000 -2555.10255 0.00000 DYNA PRESS> 0.00000 -1221.35179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 677900 UPDECI: Nonbond update at step 677920 UPDECI: Nonbond update at step 677940 UPDECI: Nonbond update at step 677960 UPDECI: Nonbond update at step 677980 DYNA> 678000 1356.00000 -3783.61544 2045.83534 -5829.45079 299.84307 DYNA PROP> 21.39270 -3763.17151 2104.76063 20.44393 2241.90581 DYNA INTERN> 648.66788 949.76301 0.00000 348.07531 324.47769 DYNA EXTERN> -1825.69231 -3709.30349 0.00000 -2565.43888 0.00000 DYNA PRESS> 0.00000 -1494.60387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1356.00000 -3782.22645 2047.85184 -5830.07829 300.13861 AVER PROP> 21.33574 -3762.47974 2107.08649 19.74671 2092.94628 AVER INTERN> 671.78173 945.43711 0.00000 375.25751 303.51338 AVER EXTERN> -1841.32656 -3736.55465 0.00000 -2548.18681 0.00000 AVER PRESS> 0.00000 -1395.29752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1356.00000 1.23647 23.90662 24.58893 3.50382 FLUC PROP> 0.21650 0.64182 23.30460 1.13031 822.36744 FLUC INTERN> 18.31813 19.33123 0.00000 10.51734 13.05635 FLUC EXTERN> 18.65754 16.74511 0.00000 11.52797 0.00000 FLUC PRESS> 0.00000 548.24496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.04625589E-04 9.04625589E-04 E AT STEP 0 : -3762.9325 -3762.9325 CORR. COEFFICIENT : 0.40687610 0.40687610 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 678000 1356.00000 -3783.61544 2045.83534 -5829.45079 299.84307 DYNA PROP> 21.39270 -3763.13156 2104.76063 20.48388 2241.90581 DYNA INTERN> 648.66788 949.76301 0.00000 348.07531 324.47769 DYNA EXTERN> -1825.69231 -3709.30349 0.00000 -2565.43888 0.00000 DYNA PRESS> 0.00000 -1494.60387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678000 UPDECI: Nonbond update at step 678020 UPDECI: Nonbond update at step 678040 UPDECI: Nonbond update at step 678060 UPDECI: Nonbond update at step 678080 DYNA> 678100 1356.20000 -3780.91649 2003.27764 -5784.19413 293.60570 DYNA PROP> 21.62682 -3762.95304 2063.95320 17.96345 2865.27969 DYNA INTERN> 694.21324 923.93498 0.00000 370.31036 314.28356 DYNA EXTERN> -1831.59706 -3692.55484 0.00000 -2562.78438 0.00000 DYNA PRESS> 0.00000 -1910.18646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678100 UPDECI: Nonbond update at step 678120 UPDECI: Nonbond update at step 678140 UPDECI: Nonbond update at step 678160 UPDECI: Nonbond update at step 678180 DYNA> 678200 1356.40000 -3783.34058 2003.74463 -5787.08521 293.67414 DYNA PROP> 21.05897 -3762.80880 2062.39699 20.53177 3658.14359 DYNA INTERN> 671.59702 937.03524 0.00000 368.58505 320.92161 DYNA EXTERN> -1812.35407 -3700.33605 0.00000 -2572.53400 0.00000 DYNA PRESS> 0.00000 -2438.76239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 678200 1356.40000 -3783.34058 2003.74463 -5787.08521 293.67414 DYNA PROP> 21.05897 -3766.91275 2062.39699 16.42783 3658.14359 DYNA INTERN> 671.59702 937.03524 0.00000 368.58505 320.92161 DYNA EXTERN> -1812.35407 -3700.33605 0.00000 -2572.53400 0.00000 DYNA PRESS> 0.00000 -2438.76239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678200 UPDECI: Nonbond update at step 678220 UPDECI: Nonbond update at step 678240 UPDECI: Nonbond update at step 678260 UPDECI: Nonbond update at step 678280 DYNA> 678300 1356.60000 -3781.13920 2010.38744 -5791.52663 294.64773 DYNA PROP> 21.56231 -3762.18912 2070.85633 18.95008 1744.16782 DYNA INTERN> 682.58133 944.83862 0.00000 383.62879 310.17901 DYNA EXTERN> -1834.80434 -3718.55134 0.00000 -2559.39870 0.00000 DYNA PRESS> 0.00000 -1162.77855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678300 UPDECI: Nonbond update at step 678320 UPDECI: Nonbond update at step 678340 UPDECI: Nonbond update at step 678360 UPDECI: Nonbond update at step 678380 DYNA> 678400 1356.80000 -3780.45404 2038.69427 -5819.14831 298.79645 DYNA PROP> 21.26426 -3760.59082 2098.07448 19.86322 1914.27961 DYNA INTERN> 656.65213 954.00868 0.00000 379.66728 296.08338 DYNA EXTERN> -1839.17461 -3730.46517 0.00000 -2535.92000 0.00000 DYNA PRESS> 0.00000 -1276.18640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 678400 1356.80000 -3780.45404 2038.69427 -5819.14831 298.79645 DYNA PROP> 21.26426 -3760.74214 2098.07448 19.71190 1914.27961 DYNA INTERN> 656.65213 954.00868 0.00000 379.66728 296.08338 DYNA EXTERN> -1839.17461 -3730.46517 0.00000 -2535.92000 0.00000 DYNA PRESS> 0.00000 -1276.18640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678400 UPDECI: Nonbond update at step 678420 UPDECI: Nonbond update at step 678440 UPDECI: Nonbond update at step 678460 UPDECI: Nonbond update at step 678480 DYNA> 678500 1357.00000 -3780.08210 2004.65338 -5784.73548 293.80733 DYNA PROP> 21.53165 -3760.45972 2064.44750 19.62238 2649.40067 DYNA INTERN> 692.17281 918.06183 0.00000 410.16670 308.97961 DYNA EXTERN> -1867.90230 -3706.96974 0.00000 -2539.24440 0.00000 DYNA PRESS> 0.00000 -1766.26711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678500 UPDECI: Nonbond update at step 678520 UPDECI: Nonbond update at step 678540 UPDECI: Nonbond update at step 678560 UPDECI: Nonbond update at step 678580 DYNA> 678600 1357.20000 -3780.98473 2038.86829 -5819.85302 298.82196 DYNA PROP> 21.21151 -3760.13537 2096.99236 20.84937 1884.17680 DYNA INTERN> 646.75329 942.49743 0.00000 411.54703 303.78469 DYNA EXTERN> -1901.48555 -3671.19330 0.00000 -2551.75661 0.00000 DYNA PRESS> 0.00000 -1256.11787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 678600 1357.20000 -3780.98473 2038.86829 -5819.85302 298.82196 DYNA PROP> 21.21151 -3756.21912 2096.99236 24.76562 1884.17680 DYNA INTERN> 646.75329 942.49743 0.00000 411.54703 303.78469 DYNA EXTERN> -1901.48555 -3671.19330 0.00000 -2551.75661 0.00000 DYNA PRESS> 0.00000 -1256.11787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678600 UPDECI: Nonbond update at step 678620 UPDECI: Nonbond update at step 678640 UPDECI: Nonbond update at step 678660 UPDECI: Nonbond update at step 678680 DYNA> 678700 1357.40000 -3781.76596 2081.70447 -5863.47043 305.10014 DYNA PROP> 21.05024 -3760.19861 2139.87047 21.56734 1799.83463 DYNA INTERN> 665.38368 931.13784 0.00000 394.67740 314.75170 DYNA EXTERN> -1876.87100 -3753.78441 0.00000 -2538.76563 0.00000 DYNA PRESS> 0.00000 -1199.88975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678700 UPDECI: Nonbond update at step 678720 UPDECI: Nonbond update at step 678740 UPDECI: Nonbond update at step 678760 UPDECI: Nonbond update at step 678780 DYNA> 678800 1357.60000 -3779.94715 2014.65074 -5794.59789 295.27257 DYNA PROP> 21.49289 -3759.57580 2073.78590 20.37135 1920.22858 DYNA INTERN> 678.56702 913.93838 0.00000 391.03647 331.07786 DYNA EXTERN> -1847.08077 -3737.57875 0.00000 -2524.55809 0.00000 DYNA PRESS> 0.00000 -1280.15239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 678800 1357.60000 -3779.94715 2014.65074 -5794.59789 295.27257 DYNA PROP> 21.49289 -3763.71675 2073.78590 16.23041 1920.22858 DYNA INTERN> 678.56702 913.93838 0.00000 391.03647 331.07786 DYNA EXTERN> -1847.08077 -3737.57875 0.00000 -2524.55809 0.00000 DYNA PRESS> 0.00000 -1280.15239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678800 UPDECI: Nonbond update at step 678820 UPDECI: Nonbond update at step 678840 UPDECI: Nonbond update at step 678860 UPDECI: Nonbond update at step 678880 DYNA> 678900 1357.80000 -3779.06253 2013.61236 -5792.67489 295.12038 DYNA PROP> 21.55557 -3759.85897 2074.22797 19.20356 1126.79527 DYNA INTERN> 665.91140 941.89649 0.00000 409.85775 272.77727 DYNA EXTERN> -1806.11031 -3746.71011 0.00000 -2530.29738 0.00000 DYNA PRESS> 0.00000 -751.19685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 678900 UPDECI: Nonbond update at step 678920 UPDECI: Nonbond update at step 678940 UPDECI: Nonbond update at step 678960 UPDECI: Nonbond update at step 678980 DYNA> 679000 1358.00000 -3779.74227 2008.40235 -5788.14462 294.35679 DYNA PROP> 21.51893 -3761.03476 2069.44500 18.70752 1375.43987 DYNA INTERN> 639.91318 951.96347 0.00000 399.21657 315.41402 DYNA EXTERN> -1802.54220 -3727.66380 0.00000 -2564.44587 0.00000 DYNA PRESS> 0.00000 -916.95991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1358.00000 -3780.84691 2037.35817 -5818.20508 298.60063 AVER PROP> 21.38069 -3761.02327 2096.84001 19.82364 2082.17994 AVER INTERN> 666.66001 937.26998 0.00000 386.51582 304.45353 AVER EXTERN> -1846.91768 -3717.81114 0.00000 -2548.37559 0.00000 AVER PRESS> 0.00000 -1388.11996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1358.00000 1.47120 25.18436 25.52483 3.69109 FLUC PROP> 0.18828 1.20205 24.69241 1.02759 796.92085 FLUC INTERN> 16.48934 20.79838 0.00000 13.74743 12.24799 FLUC EXTERN> 25.23130 23.65072 0.00000 14.96791 0.00000 FLUC PRESS> 0.00000 531.28057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.77590429E-03 3.77590429E-03 E AT STEP 0 : -3762.9131 -3762.9131 CORR. COEFFICIENT : 0.90679430 0.90679430 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 679000 1358.00000 -3779.74227 2008.40235 -5788.14462 294.35679 DYNA PROP> 21.51893 -3763.47706 2069.44500 16.26521 1375.43987 DYNA INTERN> 639.91318 951.96347 0.00000 399.21657 315.41402 DYNA EXTERN> -1802.54220 -3727.66380 0.00000 -2564.44587 0.00000 DYNA PRESS> 0.00000 -916.95991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679000 UPDECI: Nonbond update at step 679020 UPDECI: Nonbond update at step 679040 UPDECI: Nonbond update at step 679060 UPDECI: Nonbond update at step 679080 DYNA> 679100 1358.20000 -3780.14020 2013.54719 -5793.68739 295.11083 DYNA PROP> 21.76352 -3761.86961 2075.41844 18.27059 2410.77430 DYNA INTERN> 693.95484 950.86044 0.00000 389.58413 287.99531 DYNA EXTERN> -1799.32279 -3750.77876 0.00000 -2565.98055 0.00000 DYNA PRESS> 0.00000 -1607.18287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679100 UPDECI: Nonbond update at step 679120 UPDECI: Nonbond update at step 679140 UPDECI: Nonbond update at step 679160 UPDECI: Nonbond update at step 679180 DYNA> 679200 1358.40000 -3779.32805 2017.51120 -5796.83925 295.69181 DYNA PROP> 21.80895 -3761.21918 2079.29977 18.10887 1891.52213 DYNA INTERN> 710.04344 947.94984 0.00000 384.20981 288.61120 DYNA EXTERN> -1872.55177 -3683.62445 0.00000 -2571.47732 0.00000 DYNA PRESS> 0.00000 -1261.01475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 679200 1358.40000 -3779.32805 2017.51120 -5796.83925 295.69181 DYNA PROP> 21.80895 -3763.81162 2079.29977 15.51643 1891.52213 DYNA INTERN> 710.04344 947.94984 0.00000 384.20981 288.61120 DYNA EXTERN> -1872.55177 -3683.62445 0.00000 -2571.47732 0.00000 DYNA PRESS> 0.00000 -1261.01475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679200 UPDECI: Nonbond update at step 679220 UPDECI: Nonbond update at step 679240 UPDECI: Nonbond update at step 679260 UPDECI: Nonbond update at step 679280 DYNA> 679300 1358.60000 -3781.93531 2077.62671 -5859.56202 304.50250 DYNA PROP> 21.42977 -3760.51211 2137.23533 21.42320 2579.12908 DYNA INTERN> 684.27840 915.62203 0.00000 386.72886 301.13007 DYNA EXTERN> -1845.40626 -3750.11042 0.00000 -2551.80470 0.00000 DYNA PRESS> 0.00000 -1719.41939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679300 UPDECI: Nonbond update at step 679320 UPDECI: Nonbond update at step 679340 UPDECI: Nonbond update at step 679360 UPDECI: Nonbond update at step 679380 DYNA> 679400 1358.80000 -3781.87760 2072.03950 -5853.91710 303.68362 DYNA PROP> 21.42077 -3760.71741 2131.49760 21.16020 4167.60410 DYNA INTERN> 678.72051 899.85568 0.00000 385.25445 281.18701 DYNA EXTERN> -1825.32209 -3721.34236 0.00000 -2552.27030 0.00000 DYNA PRESS> 0.00000 -2778.40273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 679400 1358.80000 -3781.87760 2072.03950 -5853.91710 303.68362 DYNA PROP> 21.42077 -3764.35145 2131.49760 17.52616 4167.60410 DYNA INTERN> 678.72051 899.85568 0.00000 385.25445 281.18701 DYNA EXTERN> -1825.32209 -3721.34236 0.00000 -2552.27030 0.00000 DYNA PRESS> 0.00000 -2778.40273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679400 UPDECI: Nonbond update at step 679420 UPDECI: Nonbond update at step 679440 UPDECI: Nonbond update at step 679460 UPDECI: Nonbond update at step 679480 DYNA> 679500 1359.00000 -3781.44282 2092.69122 -5874.13404 306.71039 DYNA PROP> 21.18221 -3758.82498 2150.64634 22.61784 2528.44177 DYNA INTERN> 654.86986 933.75759 0.00000 357.31445 298.03200 DYNA EXTERN> -1847.48394 -3729.64483 0.00000 -2540.97917 0.00000 DYNA PRESS> 0.00000 -1685.62785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679500 UPDECI: Nonbond update at step 679520 UPDECI: Nonbond update at step 679540 UPDECI: Nonbond update at step 679560 UPDECI: Nonbond update at step 679580 DYNA> 679600 1359.20000 -3778.20937 2000.68558 -5778.89495 293.22580 DYNA PROP> 21.83919 -3758.85284 2062.14255 19.35653 2771.93818 DYNA INTERN> 678.28527 951.33531 0.00000 374.35928 308.14160 DYNA EXTERN> -1848.02155 -3709.64573 0.00000 -2533.34913 0.00000 DYNA PRESS> 0.00000 -1847.95879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 679600 1359.20000 -3778.20937 2000.68558 -5778.89495 293.22580 DYNA PROP> 21.83919 -3760.74380 2062.14255 17.46557 2771.93818 DYNA INTERN> 678.28527 951.33531 0.00000 374.35928 308.14160 DYNA EXTERN> -1848.02155 -3709.64573 0.00000 -2533.34913 0.00000 DYNA PRESS> 0.00000 -1847.95879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679600 UPDECI: Nonbond update at step 679620 UPDECI: Nonbond update at step 679640 UPDECI: Nonbond update at step 679660 UPDECI: Nonbond update at step 679680 DYNA> 679700 1359.40000 -3780.35679 2074.69317 -5855.04996 304.07255 DYNA PROP> 21.26433 -3758.11106 2132.97116 22.24573 2078.50441 DYNA INTERN> 663.77594 917.24081 0.00000 365.72848 288.24451 DYNA EXTERN> -1821.53616 -3738.61983 0.00000 -2529.88370 0.00000 DYNA PRESS> 0.00000 -1385.66961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679700 UPDECI: Nonbond update at step 679720 UPDECI: Nonbond update at step 679740 UPDECI: Nonbond update at step 679760 UPDECI: Nonbond update at step 679780 DYNA> 679800 1359.60000 -3777.97944 2068.28708 -5846.26651 303.13365 DYNA PROP> 21.64445 -3758.36598 2128.31450 19.61346 2445.16786 DYNA INTERN> 693.29612 904.48434 0.00000 392.23912 285.66800 DYNA EXTERN> -1871.66010 -3710.02625 0.00000 -2540.26775 0.00000 DYNA PRESS> 0.00000 -1630.11190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 679800 1359.60000 -3777.97944 2068.28708 -5846.26651 303.13365 DYNA PROP> 21.64445 -3764.67854 2128.31450 13.30090 2445.16786 DYNA INTERN> 693.29612 904.48434 0.00000 392.23912 285.66800 DYNA EXTERN> -1871.66010 -3710.02625 0.00000 -2540.26775 0.00000 DYNA PRESS> 0.00000 -1630.11190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679800 UPDECI: Nonbond update at step 679820 UPDECI: Nonbond update at step 679840 UPDECI: Nonbond update at step 679860 UPDECI: Nonbond update at step 679880 DYNA> 679900 1359.80000 -3778.96918 2045.77763 -5824.74682 299.83461 DYNA PROP> 21.61748 -3758.40240 2105.46368 20.56678 2804.29712 DYNA INTERN> 715.39258 906.41923 0.00000 363.46846 285.02169 DYNA EXTERN> -1848.07190 -3713.88851 0.00000 -2533.08836 0.00000 DYNA PRESS> 0.00000 -1869.53141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 679900 UPDECI: Nonbond update at step 679920 UPDECI: Nonbond update at step 679940 UPDECI: Nonbond update at step 679960 UPDECI: Nonbond update at step 679980 DYNA> 680000 1360.00000 -3780.14045 2045.95397 -5826.09442 299.86045 DYNA PROP> 21.38133 -3758.95512 2104.15746 21.18533 1349.23009 DYNA INTERN> 680.77723 940.03115 0.00000 358.58989 292.63293 DYNA EXTERN> -1855.84018 -3685.82784 0.00000 -2556.45760 0.00000 DYNA PRESS> 0.00000 -899.48673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1360.00000 -3779.79654 2040.62673 -5820.42327 299.07968 AVER PROP> 21.53570 -3759.73234 2100.81383 20.06419 2116.72812 AVER INTERN> 677.57690 936.01590 0.00000 376.45011 299.53092 AVER EXTERN> -1850.11767 -3712.11315 0.00000 -2547.76628 0.00000 AVER PRESS> 0.00000 -1411.15208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1360.00000 1.66870 24.18366 24.89725 3.54442 FLUC PROP> 0.23532 1.19740 23.46814 1.25726 926.75554 FLUC INTERN> 18.30489 20.61941 0.00000 13.05188 11.87443 FLUC EXTERN> 20.80977 22.02537 0.00000 14.66823 0.00000 FLUC PRESS> 0.00000 617.83703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.75866540E-03 3.75866540E-03 E AT STEP 0 : -3761.6136 -3761.6136 CORR. COEFFICIENT : 0.90615661 0.90615661 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 680000 1360.00000 -3780.14045 2045.95397 -5826.09442 299.86045 DYNA PROP> 21.38133 -3762.57719 2104.15746 17.56326 1349.23009 DYNA INTERN> 680.77723 940.03115 0.00000 358.58989 292.63293 DYNA EXTERN> -1855.84018 -3685.82784 0.00000 -2556.45760 0.00000 DYNA PRESS> 0.00000 -899.48673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680000 UPDECI: Nonbond update at step 680020 UPDECI: Nonbond update at step 680040 UPDECI: Nonbond update at step 680060 UPDECI: Nonbond update at step 680080 DYNA> 680100 1360.20000 -3778.69083 2094.30873 -5872.99957 306.94746 DYNA PROP> 21.24339 -3758.31121 2152.39573 20.37963 1490.26162 DYNA INTERN> 662.61442 916.97043 0.00000 349.82439 291.37834 DYNA EXTERN> -1853.29991 -3694.42983 0.00000 -2546.05740 0.00000 DYNA PRESS> 0.00000 -993.50775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680100 UPDECI: Nonbond update at step 680120 UPDECI: Nonbond update at step 680140 UPDECI: Nonbond update at step 680160 UPDECI: Nonbond update at step 680180 DYNA> 680200 1360.40000 -3779.55132 2068.77991 -5848.33123 303.20589 DYNA PROP> 21.05478 -3758.30102 2126.21083 21.25030 2877.30771 DYNA INTERN> 663.30294 931.37626 0.00000 362.93174 326.43975 DYNA EXTERN> -1862.36449 -3724.99810 0.00000 -2545.01932 0.00000 DYNA PRESS> 0.00000 -1918.20514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 680200 1360.40000 -3779.55132 2068.77991 -5848.33123 303.20589 DYNA PROP> 21.05478 -3753.36394 2126.21083 26.18738 2877.30771 DYNA INTERN> 663.30294 931.37626 0.00000 362.93174 326.43975 DYNA EXTERN> -1862.36449 -3724.99810 0.00000 -2545.01932 0.00000 DYNA PRESS> 0.00000 -1918.20514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680200 UPDECI: Nonbond update at step 680220 UPDECI: Nonbond update at step 680240 UPDECI: Nonbond update at step 680260 UPDECI: Nonbond update at step 680280 DYNA> 680300 1360.60000 -3776.58240 2019.82007 -5796.40248 296.03020 DYNA PROP> 21.64515 -3758.44816 2080.00752 18.13424 2658.01243 DYNA INTERN> 678.71209 948.74826 0.00000 394.01844 303.56921 DYNA EXTERN> -1823.86550 -3755.29172 0.00000 -2542.29326 0.00000 DYNA PRESS> 0.00000 -1772.00828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680300 UPDECI: Nonbond update at step 680320 UPDECI: Nonbond update at step 680340 UPDECI: Nonbond update at step 680360 UPDECI: Nonbond update at step 680380 DYNA> 680400 1360.80000 -3779.88841 2063.59237 -5843.48079 302.44559 DYNA PROP> 21.08014 -3758.86875 2120.95774 21.01966 2332.04532 DYNA INTERN> 652.13952 926.34979 0.00000 375.53747 307.94601 DYNA EXTERN> -1847.77278 -3692.24271 0.00000 -2565.43809 0.00000 DYNA PRESS> 0.00000 -1554.69688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 680400 1360.80000 -3779.88841 2063.59237 -5843.48079 302.44559 DYNA PROP> 21.08014 -3753.50910 2120.95774 26.37931 2332.04532 DYNA INTERN> 652.13952 926.34979 0.00000 375.53747 307.94601 DYNA EXTERN> -1847.77278 -3692.24271 0.00000 -2565.43809 0.00000 DYNA PRESS> 0.00000 -1554.69688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680400 UPDECI: Nonbond update at step 680420 UPDECI: Nonbond update at step 680440 UPDECI: Nonbond update at step 680460 UPDECI: Nonbond update at step 680480 DYNA> 680500 1361.00000 -3780.63646 2089.22181 -5869.85826 306.20190 DYNA PROP> 21.10287 -3759.92657 2147.28641 20.70989 1959.33103 DYNA INTERN> 661.82076 944.19631 0.00000 374.63094 302.20082 DYNA EXTERN> -1841.73341 -3742.21468 0.00000 -2568.75901 0.00000 DYNA PRESS> 0.00000 -1306.22069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680500 UPDECI: Nonbond update at step 680520 UPDECI: Nonbond update at step 680540 UPDECI: Nonbond update at step 680560 UPDECI: Nonbond update at step 680580 DYNA> 680600 1361.20000 -3780.54026 2049.55819 -5830.09845 300.38870 DYNA PROP> 21.28087 -3760.19193 2107.94411 20.34833 2460.84787 DYNA INTERN> 666.44165 933.03636 0.00000 366.09922 311.57703 DYNA EXTERN> -1834.17287 -3708.24195 0.00000 -2564.83788 0.00000 DYNA PRESS> 0.00000 -1640.56525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 680600 1361.20000 -3780.54026 2049.55819 -5830.09845 300.38870 DYNA PROP> 21.28087 -3761.02316 2107.94411 19.51710 2460.84787 DYNA INTERN> 666.44165 933.03636 0.00000 366.09922 311.57703 DYNA EXTERN> -1834.17287 -3708.24195 0.00000 -2564.83788 0.00000 DYNA PRESS> 0.00000 -1640.56525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680600 UPDECI: Nonbond update at step 680620 UPDECI: Nonbond update at step 680640 UPDECI: Nonbond update at step 680660 UPDECI: Nonbond update at step 680680 DYNA> 680700 1361.40000 -3778.62235 2010.17272 -5788.79507 294.61626 DYNA PROP> 21.47096 -3760.36493 2070.53141 18.25742 2642.69967 DYNA INTERN> 683.94715 940.92769 0.00000 386.62475 307.28817 DYNA EXTERN> -1824.26514 -3719.76167 0.00000 -2563.55601 0.00000 DYNA PRESS> 0.00000 -1761.79978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680700 UPDECI: Nonbond update at step 680720 UPDECI: Nonbond update at step 680740 UPDECI: Nonbond update at step 680760 UPDECI: Nonbond update at step 680780 DYNA> 680800 1361.60000 -3779.32037 1983.26426 -5762.58464 290.67248 DYNA PROP> 21.47348 -3759.45686 2041.86747 19.86352 1592.67583 DYNA INTERN> 679.29241 911.93010 0.00000 383.12703 310.58328 DYNA EXTERN> -1832.65031 -3667.52080 0.00000 -2547.34634 0.00000 DYNA PRESS> 0.00000 -1061.78388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 680800 1361.60000 -3779.32037 1983.26426 -5762.58464 290.67248 DYNA PROP> 21.47348 -3763.15802 2041.86747 16.16235 1592.67583 DYNA INTERN> 679.29241 911.93010 0.00000 383.12703 310.58328 DYNA EXTERN> -1832.65031 -3667.52080 0.00000 -2547.34634 0.00000 DYNA PRESS> 0.00000 -1061.78388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680800 UPDECI: Nonbond update at step 680820 UPDECI: Nonbond update at step 680840 UPDECI: Nonbond update at step 680860 UPDECI: Nonbond update at step 680880 DYNA> 680900 1361.80000 -3781.15642 2069.75391 -5850.91033 303.34864 DYNA PROP> 20.89646 -3759.73006 2127.37702 21.42636 1563.15987 DYNA INTERN> 646.80979 963.30437 0.00000 365.60740 288.29211 DYNA EXTERN> -1842.53599 -3723.25882 0.00000 -2549.12920 0.00000 DYNA PRESS> 0.00000 -1042.10658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 680900 UPDECI: Nonbond update at step 680920 UPDECI: Nonbond update at step 680940 UPDECI: Nonbond update at step 680960 UPDECI: Nonbond update at step 680980 DYNA> 681000 1362.00000 -3778.46418 2074.73084 -5853.19502 304.07807 DYNA PROP> 21.69051 -3759.94453 2134.80125 18.51965 1576.17511 DYNA INTERN> 668.70635 925.56306 0.00000 370.30866 286.62061 DYNA EXTERN> -1817.20358 -3724.71768 0.00000 -2562.47243 0.00000 DYNA PRESS> 0.00000 -1050.78341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1362.00000 -3778.97898 2042.88196 -5821.86095 299.41021 AVER PROP> 21.36853 -3759.32143 2101.85501 19.65755 2169.41713 AVER INTERN> 671.85813 940.37657 0.00000 376.22230 302.50637 AVER EXTERN> -1846.31485 -3711.99413 0.00000 -2554.51533 0.00000 AVER PRESS> 0.00000 -1446.27809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1362.00000 1.44024 26.82137 27.60310 3.93101 FLUC PROP> 0.22971 0.84123 26.15886 1.25324 677.05658 FLUC INTERN> 17.71225 20.80572 0.00000 13.55635 11.94011 FLUC EXTERN> 16.96291 17.96121 0.00000 11.16719 0.00000 FLUC PRESS> 0.00000 451.37105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.25165823E-03 -2.25165823E-03 E AT STEP 0 : -3758.1945 -3758.1945 CORR. COEFFICIENT : -0.77267239 -0.77267239 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 681000 1362.00000 -3778.46418 2074.73084 -5853.19502 304.07807 DYNA PROP> 21.69051 -3757.13280 2134.80125 21.33137 1576.17511 DYNA INTERN> 668.70635 925.56306 0.00000 370.30866 286.62061 DYNA EXTERN> -1817.20358 -3724.71768 0.00000 -2562.47243 0.00000 DYNA PRESS> 0.00000 -1050.78341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681000 UPDECI: Nonbond update at step 681020 UPDECI: Nonbond update at step 681040 UPDECI: Nonbond update at step 681060 UPDECI: Nonbond update at step 681080 DYNA> 681100 1362.20000 -3778.09794 2065.48488 -5843.58282 302.72296 DYNA PROP> 21.77901 -3759.35757 2126.13849 18.74036 3434.90035 DYNA INTERN> 700.90070 908.15398 0.00000 364.20736 285.24053 DYNA EXTERN> -1799.04004 -3753.88871 0.00000 -2549.15664 0.00000 DYNA PRESS> 0.00000 -2289.93357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681100 UPDECI: Nonbond update at step 681120 UPDECI: Nonbond update at step 681140 UPDECI: Nonbond update at step 681160 UPDECI: Nonbond update at step 681180 DYNA> 681200 1362.40000 -3777.00570 1983.99964 -5761.00534 290.78026 DYNA PROP> 21.81382 -3759.05078 2045.17789 17.95492 1239.01186 DYNA INTERN> 706.36472 983.24078 0.00000 344.70992 289.08204 DYNA EXTERN> -1827.07413 -3712.48456 0.00000 -2544.84410 0.00000 DYNA PRESS> 0.00000 -826.00791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 681200 1362.40000 -3777.00570 1983.99964 -5761.00534 290.78026 DYNA PROP> 21.81382 -3759.17660 2045.17789 17.82910 1239.01186 DYNA INTERN> 706.36472 983.24078 0.00000 344.70992 289.08204 DYNA EXTERN> -1827.07413 -3712.48456 0.00000 -2544.84410 0.00000 DYNA PRESS> 0.00000 -826.00791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681200 UPDECI: Nonbond update at step 681220 UPDECI: Nonbond update at step 681240 UPDECI: Nonbond update at step 681260 UPDECI: Nonbond update at step 681280 DYNA> 681300 1362.60000 -3777.96814 2057.30214 -5835.27027 301.52367 DYNA PROP> 21.50364 -3758.27611 2116.93844 19.69203 1577.06053 DYNA INTERN> 681.17630 941.48801 0.00000 374.06269 279.38729 DYNA EXTERN> -1826.76851 -3744.00347 0.00000 -2540.61258 0.00000 DYNA PRESS> 0.00000 -1051.37368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681300 UPDECI: Nonbond update at step 681320 UPDECI: Nonbond update at step 681340 UPDECI: Nonbond update at step 681360 UPDECI: Nonbond update at step 681380 DYNA> 681400 1362.80000 -3779.32699 2067.76781 -5847.09479 303.05755 DYNA PROP> 21.23048 -3758.59567 2126.35196 20.73132 3148.65787 DYNA INTERN> 673.12025 964.75254 0.00000 367.54111 286.52850 DYNA EXTERN> -1891.94431 -3689.43323 0.00000 -2557.65966 0.00000 DYNA PRESS> 0.00000 -2099.10525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 681400 1362.80000 -3779.32699 2067.76781 -5847.09479 303.05755 DYNA PROP> 21.23048 -3758.11996 2126.35196 21.20702 3148.65787 DYNA INTERN> 673.12025 964.75254 0.00000 367.54111 286.52850 DYNA EXTERN> -1891.94431 -3689.43323 0.00000 -2557.65966 0.00000 DYNA PRESS> 0.00000 -2099.10525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681400 UPDECI: Nonbond update at step 681420 UPDECI: Nonbond update at step 681440 UPDECI: Nonbond update at step 681460 UPDECI: Nonbond update at step 681480 DYNA> 681500 1363.00000 -3778.08518 2011.60529 -5789.69047 294.82622 DYNA PROP> 21.24795 -3758.22895 2070.83139 19.85623 964.61803 DYNA INTERN> 661.63329 956.22712 0.00000 348.45753 310.79943 DYNA EXTERN> -1799.51599 -3719.35742 0.00000 -2547.93443 0.00000 DYNA PRESS> 0.00000 -643.07869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681500 UPDECI: Nonbond update at step 681520 UPDECI: Nonbond update at step 681540 UPDECI: Nonbond update at step 681560 UPDECI: Nonbond update at step 681580 DYNA> 681600 1363.20000 -3776.96326 2055.76115 -5832.72441 301.29782 DYNA PROP> 21.61351 -3757.88206 2116.11497 19.08120 3215.74758 DYNA INTERN> 705.86196 897.51603 0.00000 368.09700 307.26207 DYNA EXTERN> -1822.09336 -3741.31091 0.00000 -2548.05720 0.00000 DYNA PRESS> 0.00000 -2143.83172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 681600 1363.20000 -3776.96326 2055.76115 -5832.72441 301.29782 DYNA PROP> 21.61351 -3751.29355 2116.11497 25.66972 3215.74758 DYNA INTERN> 705.86196 897.51603 0.00000 368.09700 307.26207 DYNA EXTERN> -1822.09336 -3741.31091 0.00000 -2548.05720 0.00000 DYNA PRESS> 0.00000 -2143.83172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681600 UPDECI: Nonbond update at step 681620 UPDECI: Nonbond update at step 681640 UPDECI: Nonbond update at step 681660 UPDECI: Nonbond update at step 681680 DYNA> 681700 1363.40000 -3779.11340 2055.73706 -5834.85046 301.29429 DYNA PROP> 21.38228 -3758.60558 2114.36344 20.50782 3509.73691 DYNA INTERN> 667.30069 921.13253 0.00000 365.31703 301.35101 DYNA EXTERN> -1836.61622 -3694.40921 0.00000 -2558.92629 0.00000 DYNA PRESS> 0.00000 -2339.82460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681700 UPDECI: Nonbond update at step 681720 UPDECI: Nonbond update at step 681740 UPDECI: Nonbond update at step 681760 UPDECI: Nonbond update at step 681780 DYNA> 681800 1363.60000 -3778.26701 2051.03540 -5829.30241 300.60520 DYNA PROP> 21.18735 -3757.58020 2109.06830 20.68681 3122.73004 DYNA INTERN> 666.89123 931.29588 0.00000 359.09264 295.58791 DYNA EXTERN> -1829.34812 -3689.55360 0.00000 -2563.26835 0.00000 DYNA PRESS> 0.00000 -2081.82002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 681800 1363.60000 -3778.26701 2051.03540 -5829.30241 300.60520 DYNA PROP> 21.18735 -3757.02190 2109.06830 21.24510 3122.73004 DYNA INTERN> 666.89123 931.29588 0.00000 359.09264 295.58791 DYNA EXTERN> -1829.34812 -3689.55360 0.00000 -2563.26835 0.00000 DYNA PRESS> 0.00000 -2081.82002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681800 UPDECI: Nonbond update at step 681820 UPDECI: Nonbond update at step 681840 UPDECI: Nonbond update at step 681860 UPDECI: Nonbond update at step 681880 DYNA> 681900 1363.80000 -3776.80618 2028.40654 -5805.21271 297.28866 DYNA PROP> 21.42329 -3756.98666 2087.70071 19.81952 2019.85309 DYNA INTERN> 672.38539 920.85586 0.00000 370.87808 317.16560 DYNA EXTERN> -1821.00533 -3710.32367 0.00000 -2555.16864 0.00000 DYNA PRESS> 0.00000 -1346.56873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 681900 UPDECI: Nonbond update at step 681920 UPDECI: Nonbond update at step 681940 UPDECI: Nonbond update at step 681960 UPDECI: Nonbond update at step 681980 DYNA> 682000 1364.00000 -3775.03394 2012.20879 -5787.24273 294.91467 DYNA PROP> 21.57300 -3757.16463 2073.02192 17.86932 2411.10928 DYNA INTERN> 667.38974 950.70812 0.00000 390.00643 328.34700 DYNA EXTERN> -1884.35484 -3674.32229 0.00000 -2565.01690 0.00000 DYNA PRESS> 0.00000 -1607.40619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1364.00000 -3777.99430 2044.04891 -5822.04321 299.58124 AVER PROP> 21.39851 -3758.21630 2103.39309 19.77801 2115.35275 AVER INTERN> 670.58483 948.29833 0.00000 365.91466 299.55091 AVER EXTERN> -1832.31597 -3721.27580 0.00000 -2552.80017 0.00000 AVER PRESS> 0.00000 -1410.23517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1364.00000 1.39178 26.44493 27.21511 3.87584 FLUC PROP> 0.24172 0.72609 25.73284 1.29241 796.47495 FLUC INTERN> 18.87065 22.61204 0.00000 12.84054 12.68670 FLUC EXTERN> 22.62834 22.93321 0.00000 7.68433 0.00000 FLUC PRESS> 0.00000 530.98330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.20401549E-03 2.20401549E-03 E AT STEP 0 : -3759.3194 -3759.3194 CORR. COEFFICIENT : 0.87626517 0.87626517 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 682000 1364.00000 -3775.03394 2012.20879 -5787.24273 294.91467 DYNA PROP> 21.57300 -3759.45053 2073.02192 15.58341 2411.10928 DYNA INTERN> 667.38974 950.70812 0.00000 390.00643 328.34700 DYNA EXTERN> -1884.35484 -3674.32229 0.00000 -2565.01690 0.00000 DYNA PRESS> 0.00000 -1607.40619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682000 UPDECI: Nonbond update at step 682020 UPDECI: Nonbond update at step 682040 UPDECI: Nonbond update at step 682060 UPDECI: Nonbond update at step 682080 DYNA> 682100 1364.20000 -3776.06293 2080.71916 -5856.78209 304.95573 DYNA PROP> 21.52855 -3757.65130 2140.83040 18.41163 568.82729 DYNA INTERN> 651.42616 946.88099 0.00000 383.06344 298.03774 DYNA EXTERN> -1861.93714 -3735.16897 0.00000 -2539.08430 0.00000 DYNA PRESS> 0.00000 -379.21819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682100 UPDECI: Nonbond update at step 682120 UPDECI: Nonbond update at step 682140 UPDECI: Nonbond update at step 682160 UPDECI: Nonbond update at step 682180 DYNA> 682200 1364.40000 -3777.50888 2042.88339 -5820.39227 299.41042 DYNA PROP> 21.26557 -3756.81843 2100.76125 20.69045 3329.84137 DYNA INTERN> 677.34155 928.20599 0.00000 381.94076 312.78005 DYNA EXTERN> -1843.15823 -3729.47530 0.00000 -2548.02710 0.00000 DYNA PRESS> 0.00000 -2219.89425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 682200 1364.40000 -3777.50888 2042.88339 -5820.39227 299.41042 DYNA PROP> 21.26557 -3753.13421 2100.76125 24.37467 3329.84137 DYNA INTERN> 677.34155 928.20599 0.00000 381.94076 312.78005 DYNA EXTERN> -1843.15823 -3729.47530 0.00000 -2548.02710 0.00000 DYNA PRESS> 0.00000 -2219.89425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682200 UPDECI: Nonbond update at step 682220 UPDECI: Nonbond update at step 682240 UPDECI: Nonbond update at step 682260 UPDECI: Nonbond update at step 682280 DYNA> 682300 1364.60000 -3776.19243 2058.39226 -5834.58469 301.68344 DYNA PROP> 21.45612 -3757.43264 2117.46280 18.75979 562.30542 DYNA INTERN> 663.20098 935.36985 0.00000 361.89820 297.85468 DYNA EXTERN> -1825.44067 -3733.67912 0.00000 -2533.78862 0.00000 DYNA PRESS> 0.00000 -374.87028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682300 UPDECI: Nonbond update at step 682320 UPDECI: Nonbond update at step 682340 UPDECI: Nonbond update at step 682360 UPDECI: Nonbond update at step 682380 DYNA> 682400 1364.80000 -3777.03233 2081.95053 -5858.98286 305.13621 DYNA PROP> 21.08537 -3756.49500 2139.82313 20.53733 2196.03891 DYNA INTERN> 638.16774 918.67768 0.00000 369.00259 318.58853 DYNA EXTERN> -1834.75374 -3731.66370 0.00000 -2537.00196 0.00000 DYNA PRESS> 0.00000 -1464.02594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 682400 1364.80000 -3777.03233 2081.95053 -5858.98286 305.13621 DYNA PROP> 21.08537 -3755.44409 2139.82313 21.58824 2196.03891 DYNA INTERN> 638.16774 918.67768 0.00000 369.00259 318.58853 DYNA EXTERN> -1834.75374 -3731.66370 0.00000 -2537.00196 0.00000 DYNA PRESS> 0.00000 -1464.02594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682400 UPDECI: Nonbond update at step 682420 UPDECI: Nonbond update at step 682440 UPDECI: Nonbond update at step 682460 UPDECI: Nonbond update at step 682480 DYNA> 682500 1365.00000 -3776.19380 2069.24796 -5845.44176 303.27448 DYNA PROP> 21.16675 -3756.22492 2127.44332 19.96888 2530.02146 DYNA INTERN> 676.96681 898.61757 0.00000 378.91694 320.15718 DYNA EXTERN> -1866.18616 -3710.84376 0.00000 -2543.07034 0.00000 DYNA PRESS> 0.00000 -1686.68097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682500 UPDECI: Nonbond update at step 682520 UPDECI: Nonbond update at step 682540 UPDECI: Nonbond update at step 682560 UPDECI: Nonbond update at step 682580 DYNA> 682600 1365.20000 -3776.69180 2025.18705 -5801.87885 296.81680 DYNA PROP> 21.34254 -3756.93429 2083.38884 19.75751 2044.06865 DYNA INTERN> 687.99117 933.65915 0.00000 379.42251 312.05121 DYNA EXTERN> -1865.95057 -3698.39764 0.00000 -2550.65468 0.00000 DYNA PRESS> 0.00000 -1362.71244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 682600 1365.20000 -3776.69180 2025.18705 -5801.87885 296.81680 DYNA PROP> 21.34254 -3763.46967 2083.38884 13.22213 2044.06865 DYNA INTERN> 687.99117 933.65915 0.00000 379.42251 312.05121 DYNA EXTERN> -1865.95057 -3698.39764 0.00000 -2550.65468 0.00000 DYNA PRESS> 0.00000 -1362.71244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682600 UPDECI: Nonbond update at step 682620 UPDECI: Nonbond update at step 682640 UPDECI: Nonbond update at step 682660 UPDECI: Nonbond update at step 682680 DYNA> 682700 1365.40000 -3775.68774 2033.07384 -5808.76158 297.97271 DYNA PROP> 21.21212 -3756.49898 2091.84335 19.18875 1640.56789 DYNA INTERN> 647.58412 979.47710 0.00000 372.90791 287.87647 DYNA EXTERN> -1815.29152 -3732.73070 0.00000 -2548.58496 0.00000 DYNA PRESS> 0.00000 -1093.71193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682700 UPDECI: Nonbond update at step 682720 UPDECI: Nonbond update at step 682740 UPDECI: Nonbond update at step 682760 UPDECI: Nonbond update at step 682780 DYNA> 682800 1365.60000 -3776.86819 2056.91062 -5833.77881 301.46629 DYNA PROP> 21.39641 -3757.00117 2115.68738 19.86702 1614.82267 DYNA INTERN> 680.38630 955.79189 0.00000 375.83423 303.81971 DYNA EXTERN> -1851.57675 -3744.00759 0.00000 -2554.02660 0.00000 DYNA PRESS> 0.00000 -1076.54845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 682800 1365.60000 -3776.86819 2056.91062 -5833.77881 301.46629 DYNA PROP> 21.39641 -3756.92113 2115.68738 19.94706 1614.82267 DYNA INTERN> 680.38630 955.79189 0.00000 375.83423 303.81971 DYNA EXTERN> -1851.57675 -3744.00759 0.00000 -2554.02660 0.00000 DYNA PRESS> 0.00000 -1076.54845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682800 UPDECI: Nonbond update at step 682820 UPDECI: Nonbond update at step 682840 UPDECI: Nonbond update at step 682860 UPDECI: Nonbond update at step 682880 DYNA> 682900 1365.80000 -3776.43595 2075.38437 -5851.82031 304.17385 DYNA PROP> 21.31374 -3756.84919 2133.50933 19.58675 2533.81580 DYNA INTERN> 655.86145 918.19145 0.00000 390.05171 303.65946 DYNA EXTERN> -1875.56740 -3688.67648 0.00000 -2555.34051 0.00000 DYNA PRESS> 0.00000 -1689.21053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 682900 UPDECI: Nonbond update at step 682920 UPDECI: Nonbond update at step 682940 UPDECI: Nonbond update at step 682960 UPDECI: Nonbond update at step 682980 DYNA> 683000 1366.00000 -3778.66620 2061.94590 -5840.61210 302.20427 DYNA PROP> 20.85787 -3757.10570 2118.29847 21.56050 2020.28714 DYNA INTERN> 671.92141 934.30632 0.00000 366.31014 304.02133 DYNA EXTERN> -1820.43502 -3740.42868 0.00000 -2556.30760 0.00000 DYNA PRESS> 0.00000 -1346.85809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1366.00000 -3776.49502 2049.72690 -5826.22193 300.41343 AVER PROP> 21.27377 -3756.94225 2108.37429 19.55278 2086.31565 AVER INTERN> 663.79638 946.29276 0.00000 378.01081 301.22976 AVER EXTERN> -1848.16758 -3720.57362 0.00000 -2546.81045 0.00000 AVER PRESS> 0.00000 -1390.87710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1366.00000 1.19529 24.23400 25.00163 3.55180 FLUC PROP> 0.21668 0.42139 23.55040 1.20829 817.68450 FLUC INTERN> 17.59681 21.81444 0.00000 15.14086 12.81066 FLUC EXTERN> 20.16731 21.64994 0.00000 7.46196 0.00000 FLUC PRESS> 0.00000 545.12300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.41412838E-04 6.41412838E-04 E AT STEP 0 : -3757.2633 -3757.2633 CORR. COEFFICIENT : 0.43940441 0.43940441 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 683000 1366.00000 -3778.66620 2061.94590 -5840.61210 302.20427 DYNA PROP> 20.85787 -3761.71726 2118.29847 16.94894 2020.28714 DYNA INTERN> 671.92141 934.30632 0.00000 366.31014 304.02133 DYNA EXTERN> -1820.43502 -3740.42868 0.00000 -2556.30760 0.00000 DYNA PRESS> 0.00000 -1346.85809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683000 UPDECI: Nonbond update at step 683020 UPDECI: Nonbond update at step 683040 UPDECI: Nonbond update at step 683060 UPDECI: Nonbond update at step 683080 DYNA> 683100 1366.20000 -3777.09559 2030.05057 -5807.14616 297.52961 DYNA PROP> 21.55276 -3758.07055 2089.46462 19.02504 1400.22939 DYNA INTERN> 687.82616 918.11872 0.00000 362.71417 297.76767 DYNA EXTERN> -1822.22776 -3698.96586 0.00000 -2552.37927 0.00000 DYNA PRESS> 0.00000 -933.48626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683100 UPDECI: Nonbond update at step 683120 UPDECI: Nonbond update at step 683140 UPDECI: Nonbond update at step 683160 UPDECI: Nonbond update at step 683180 DYNA> 683200 1366.40000 -3776.77586 2047.92108 -5824.69694 300.14876 DYNA PROP> 21.37947 -3757.45057 2107.29387 19.32528 1112.40738 DYNA INTERN> 656.32493 970.41834 0.00000 333.33368 306.53389 DYNA EXTERN> -1828.72666 -3722.34954 0.00000 -2540.23158 0.00000 DYNA PRESS> 0.00000 -741.60492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 683200 1366.40000 -3776.77586 2047.92108 -5824.69694 300.14876 DYNA PROP> 21.37947 -3754.04011 2107.29387 22.73575 1112.40738 DYNA INTERN> 656.32493 970.41834 0.00000 333.33368 306.53389 DYNA EXTERN> -1828.72666 -3722.34954 0.00000 -2540.23158 0.00000 DYNA PRESS> 0.00000 -741.60492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683200 UPDECI: Nonbond update at step 683220 UPDECI: Nonbond update at step 683240 UPDECI: Nonbond update at step 683260 UPDECI: Nonbond update at step 683280 DYNA> 683300 1366.60000 -3775.84149 2009.43123 -5785.27271 294.50758 DYNA PROP> 21.37203 -3757.39053 2069.52485 18.45095 2897.05846 DYNA INTERN> 675.56459 960.00831 0.00000 356.25495 307.20691 DYNA EXTERN> -1870.00851 -3672.76174 0.00000 -2541.53721 0.00000 DYNA PRESS> 0.00000 -1931.37231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683300 UPDECI: Nonbond update at step 683320 UPDECI: Nonbond update at step 683340 UPDECI: Nonbond update at step 683360 UPDECI: Nonbond update at step 683380 DYNA> 683400 1366.80000 -3775.36172 2048.52851 -5823.89023 300.23779 DYNA PROP> 21.54964 -3757.00024 2108.71052 18.36148 1653.85297 DYNA INTERN> 689.09246 918.82251 0.00000 377.43376 310.70737 DYNA EXTERN> -1834.40644 -3750.68584 0.00000 -2534.85406 0.00000 DYNA PRESS> 0.00000 -1102.56865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 683400 1366.80000 -3775.36172 2048.52851 -5823.89023 300.23779 DYNA PROP> 21.54964 -3756.52551 2108.71052 18.83620 1653.85297 DYNA INTERN> 689.09246 918.82251 0.00000 377.43376 310.70737 DYNA EXTERN> -1834.40644 -3750.68584 0.00000 -2534.85406 0.00000 DYNA PRESS> 0.00000 -1102.56865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683400 UPDECI: Nonbond update at step 683420 UPDECI: Nonbond update at step 683440 UPDECI: Nonbond update at step 683460 UPDECI: Nonbond update at step 683480 DYNA> 683500 1367.00000 -3776.37534 2019.73922 -5796.11456 296.01835 DYNA PROP> 21.34648 -3756.60999 2078.52776 19.76535 903.19664 DYNA INTERN> 666.53543 927.71720 0.00000 374.50730 321.92632 DYNA EXTERN> -1820.44549 -3719.75803 0.00000 -2546.59730 0.00000 DYNA PRESS> 0.00000 -602.13109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683500 UPDECI: Nonbond update at step 683520 UPDECI: Nonbond update at step 683540 UPDECI: Nonbond update at step 683560 UPDECI: Nonbond update at step 683580 DYNA> 683600 1367.20000 -3777.92538 2038.86387 -5816.78925 298.82131 DYNA PROP> 21.29443 -3758.06136 2097.39880 19.86402 2745.22655 DYNA INTERN> 657.50340 961.65132 0.00000 373.83542 312.50911 DYNA EXTERN> -1835.31236 -3721.13140 0.00000 -2565.84472 0.00000 DYNA PRESS> 0.00000 -1830.15103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 683600 1367.20000 -3777.92538 2038.86387 -5816.78925 298.82131 DYNA PROP> 21.29443 -3762.67999 2097.39880 15.24538 2745.22655 DYNA INTERN> 657.50340 961.65132 0.00000 373.83542 312.50911 DYNA EXTERN> -1835.31236 -3721.13140 0.00000 -2565.84472 0.00000 DYNA PRESS> 0.00000 -1830.15103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683600 UPDECI: Nonbond update at step 683620 UPDECI: Nonbond update at step 683640 UPDECI: Nonbond update at step 683660 UPDECI: Nonbond update at step 683680 DYNA> 683700 1367.40000 -3777.31891 2025.67897 -5802.99788 296.88890 DYNA PROP> 21.23423 -3757.51627 2083.92438 19.80264 1923.57445 DYNA INTERN> 653.69306 918.13710 0.00000 391.30550 298.49111 DYNA EXTERN> -1826.25577 -3677.98646 0.00000 -2560.38242 0.00000 DYNA PRESS> 0.00000 -1282.38297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683700 UPDECI: Nonbond update at step 683720 UPDECI: Nonbond update at step 683740 UPDECI: Nonbond update at step 683760 UPDECI: Nonbond update at step 683780 DYNA> 683800 1367.60000 -3776.80751 2048.42207 -5825.22958 300.22219 DYNA PROP> 21.35085 -3756.65002 2107.05239 20.15749 3432.19407 DYNA INTERN> 660.82611 926.35941 0.00000 384.27617 316.11653 DYNA EXTERN> -1808.43604 -3745.80539 0.00000 -2558.56637 0.00000 DYNA PRESS> 0.00000 -2288.12938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 683800 1367.60000 -3776.80751 2048.42207 -5825.22958 300.22219 DYNA PROP> 21.35085 -3754.99077 2107.05239 21.81674 3432.19407 DYNA INTERN> 660.82611 926.35941 0.00000 384.27617 316.11653 DYNA EXTERN> -1808.43604 -3745.80539 0.00000 -2558.56637 0.00000 DYNA PRESS> 0.00000 -2288.12938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683800 UPDECI: Nonbond update at step 683820 UPDECI: Nonbond update at step 683840 UPDECI: Nonbond update at step 683860 UPDECI: Nonbond update at step 683880 DYNA> 683900 1367.80000 -3773.75327 2019.73409 -5793.48736 296.01760 DYNA PROP> 21.33010 -3755.58171 2079.66274 18.17156 2279.26258 DYNA INTERN> 666.68224 968.65010 0.00000 353.72070 318.55387 DYNA EXTERN> -1821.92387 -3730.14795 0.00000 -2549.02246 0.00000 DYNA PRESS> 0.00000 -1519.50839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 683900 UPDECI: Nonbond update at step 683920 UPDECI: Nonbond update at step 683940 UPDECI: Nonbond update at step 683960 UPDECI: Nonbond update at step 683980 DYNA> 684000 1368.00000 -3772.75106 1998.79225 -5771.54330 292.94831 DYNA PROP> 21.66993 -3755.42975 2059.37494 17.32131 1918.18846 DYNA INTERN> 691.63381 965.45699 0.00000 367.73686 312.44972 DYNA EXTERN> -1838.73872 -3709.18988 0.00000 -2560.89208 0.00000 DYNA PRESS> 0.00000 -1278.79231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1368.00000 -3776.68288 2042.32086 -5819.00374 299.32798 AVER PROP> 21.33826 -3757.07050 2101.17117 19.61239 2114.40843 AVER INTERN> 668.46576 942.97334 0.00000 367.86957 305.04074 AVER EXTERN> -1833.79926 -3718.41907 0.00000 -2551.13482 0.00000 AVER PRESS> 0.00000 -1409.60562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1368.00000 1.26765 22.65679 23.23134 3.32064 FLUC PROP> 0.20059 0.82872 22.12188 1.02802 717.20633 FLUC INTERN> 17.72585 23.18457 0.00000 11.96182 11.58859 FLUC EXTERN> 19.84694 21.41172 0.00000 10.82493 0.00000 FLUC PRESS> 0.00000 478.13756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.91236375E-03 1.91236375E-03 E AT STEP 0 : -3758.0276 -3758.0276 CORR. COEFFICIENT : 0.66615078 0.66615078 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 684000 1368.00000 -3772.75106 1998.79225 -5771.54330 292.94831 DYNA PROP> 21.66993 -3757.39962 2059.37494 15.35144 1918.18846 DYNA INTERN> 691.63381 965.45699 0.00000 367.73686 312.44972 DYNA EXTERN> -1838.73872 -3709.18988 0.00000 -2560.89208 0.00000 DYNA PRESS> 0.00000 -1278.79231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684000 UPDECI: Nonbond update at step 684020 UPDECI: Nonbond update at step 684040 UPDECI: Nonbond update at step 684060 UPDECI: Nonbond update at step 684080 DYNA> 684100 1368.20000 -3771.80103 2033.88168 -5805.68271 298.09111 DYNA PROP> 21.67664 -3754.89422 2094.37352 16.90681 3000.52859 DYNA INTERN> 697.85337 935.91268 0.00000 359.47038 315.32295 DYNA EXTERN> -1817.69267 -3753.04408 0.00000 -2543.50533 0.00000 DYNA PRESS> 0.00000 -2000.35239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684100 UPDECI: Nonbond update at step 684120 UPDECI: Nonbond update at step 684140 UPDECI: Nonbond update at step 684160 UPDECI: Nonbond update at step 684180 DYNA> 684200 1368.40000 -3771.63390 2037.08627 -5808.72016 298.56078 DYNA PROP> 21.62138 -3753.38874 2096.08062 18.24516 917.52974 DYNA INTERN> 676.31050 924.37797 0.00000 383.42214 314.08624 DYNA EXTERN> -1827.09423 -3749.47588 0.00000 -2530.34689 0.00000 DYNA PRESS> 0.00000 -611.68649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 684200 1368.40000 -3771.63390 2037.08627 -5808.72016 298.56078 DYNA PROP> 21.62138 -3752.57897 2096.08062 19.05493 917.52974 DYNA INTERN> 676.31050 924.37797 0.00000 383.42214 314.08624 DYNA EXTERN> -1827.09423 -3749.47588 0.00000 -2530.34689 0.00000 DYNA PRESS> 0.00000 -611.68649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684200 UPDECI: Nonbond update at step 684220 UPDECI: Nonbond update at step 684240 UPDECI: Nonbond update at step 684260 UPDECI: Nonbond update at step 684280 DYNA> 684300 1368.60000 -3772.62292 2038.14971 -5810.77263 298.71664 DYNA PROP> 21.23161 -3753.55591 2096.63937 19.06701 1784.87655 DYNA INTERN> 664.79510 956.02498 0.00000 396.76418 298.37597 DYNA EXTERN> -1835.49745 -3751.86355 0.00000 -2539.37187 0.00000 DYNA PRESS> 0.00000 -1189.91770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684300 UPDECI: Nonbond update at step 684320 UPDECI: Nonbond update at step 684340 UPDECI: Nonbond update at step 684360 UPDECI: Nonbond update at step 684380 DYNA> 684400 1368.80000 -3774.20468 2071.59221 -5845.79689 303.61806 DYNA PROP> 21.03805 -3753.70286 2128.52863 20.50182 2532.56276 DYNA INTERN> 657.20759 944.20382 0.00000 374.17370 291.08444 DYNA EXTERN> -1815.08030 -3752.57585 0.00000 -2544.81030 0.00000 DYNA PRESS> 0.00000 -1688.37518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 684400 1368.80000 -3774.20468 2071.59221 -5845.79689 303.61806 DYNA PROP> 21.03805 -3752.57032 2128.52863 21.63436 2532.56276 DYNA INTERN> 657.20759 944.20382 0.00000 374.17370 291.08444 DYNA EXTERN> -1815.08030 -3752.57585 0.00000 -2544.81030 0.00000 DYNA PRESS> 0.00000 -1688.37518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684400 UPDECI: Nonbond update at step 684420 UPDECI: Nonbond update at step 684440 UPDECI: Nonbond update at step 684460 UPDECI: Nonbond update at step 684480 DYNA> 684500 1369.00000 -3773.82729 2039.11940 -5812.94669 298.85876 DYNA PROP> 21.18495 -3754.38727 2097.38212 19.44001 3708.40052 DYNA INTERN> 673.74822 941.91478 0.00000 373.96842 312.80188 DYNA EXTERN> -1833.02788 -3731.12033 0.00000 -2551.23179 0.00000 DYNA PRESS> 0.00000 -2472.26701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684500 UPDECI: Nonbond update at step 684520 UPDECI: Nonbond update at step 684540 UPDECI: Nonbond update at step 684560 UPDECI: Nonbond update at step 684580 DYNA> 684600 1369.20000 -3775.32302 2030.05161 -5805.37463 297.52976 DYNA PROP> 20.95768 -3754.70649 2087.14563 20.61653 934.34862 DYNA INTERN> 632.29359 943.50378 0.00000 379.82951 321.26923 DYNA EXTERN> -1835.71542 -3696.01410 0.00000 -2550.54122 0.00000 DYNA PRESS> 0.00000 -622.89908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 684600 1369.20000 -3775.32302 2030.05161 -5805.37463 297.52976 DYNA PROP> 20.95768 -3758.43965 2087.14563 16.88337 934.34862 DYNA INTERN> 632.29359 943.50378 0.00000 379.82951 321.26923 DYNA EXTERN> -1835.71542 -3696.01410 0.00000 -2550.54122 0.00000 DYNA PRESS> 0.00000 -622.89908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684600 UPDECI: Nonbond update at step 684620 UPDECI: Nonbond update at step 684640 UPDECI: Nonbond update at step 684660 UPDECI: Nonbond update at step 684680 DYNA> 684700 1369.40000 -3773.21337 2016.16373 -5789.37710 295.49432 DYNA PROP> 21.65301 -3754.79707 2076.29886 18.41630 1424.21918 DYNA INTERN> 697.97418 945.43534 0.00000 369.12407 320.87998 DYNA EXTERN> -1819.86691 -3752.86099 0.00000 -2550.06278 0.00000 DYNA PRESS> 0.00000 -949.47945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684700 UPDECI: Nonbond update at step 684720 UPDECI: Nonbond update at step 684740 UPDECI: Nonbond update at step 684760 UPDECI: Nonbond update at step 684780 DYNA> 684800 1369.60000 -3775.26226 2050.91582 -5826.17808 300.58768 DYNA PROP> 21.38014 -3754.83035 2109.31761 20.43191 2905.97321 DYNA INTERN> 702.08980 910.13227 0.00000 358.29629 312.79462 DYNA EXTERN> -1843.67012 -3695.06805 0.00000 -2570.75289 0.00000 DYNA PRESS> 0.00000 -1937.31547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 684800 1369.60000 -3775.26226 2050.91582 -5826.17808 300.58768 DYNA PROP> 21.38014 -3751.83137 2109.31761 23.43089 2905.97321 DYNA INTERN> 702.08980 910.13227 0.00000 358.29629 312.79462 DYNA EXTERN> -1843.67012 -3695.06805 0.00000 -2570.75289 0.00000 DYNA PRESS> 0.00000 -1937.31547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684800 UPDECI: Nonbond update at step 684820 UPDECI: Nonbond update at step 684840 UPDECI: Nonbond update at step 684860 UPDECI: Nonbond update at step 684880 DYNA> 684900 1369.80000 -3774.52484 2056.63533 -5831.16017 301.42594 DYNA PROP> 21.45130 -3754.81946 2115.30273 19.70538 3574.61649 DYNA INTERN> 682.64724 922.69344 0.00000 383.15336 303.56047 DYNA EXTERN> -1842.16799 -3720.37530 0.00000 -2560.67139 0.00000 DYNA PRESS> 0.00000 -2383.07766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 684900 UPDECI: Nonbond update at step 684920 UPDECI: Nonbond update at step 684940 UPDECI: Nonbond update at step 684960 UPDECI: Nonbond update at step 684980 DYNA> 685000 1370.00000 -3773.20852 2022.26557 -5795.47409 296.38862 DYNA PROP> 21.53884 -3754.03319 2082.02762 19.17533 2924.23968 DYNA INTERN> 682.76091 932.20712 0.00000 350.77751 317.87592 DYNA EXTERN> -1793.19931 -3722.30142 0.00000 -2563.59482 0.00000 DYNA PRESS> 0.00000 -1949.49312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1370.00000 -3773.79573 2041.97365 -5815.76939 299.27709 AVER PROP> 21.30190 -3754.31348 2100.40764 19.48226 2066.21219 AVER INTERN> 669.29640 936.95415 0.00000 374.37528 310.91734 AVER EXTERN> -1835.96189 -3720.02867 0.00000 -2551.32200 0.00000 AVER PRESS> 0.00000 -1377.47479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1370.00000 1.20631 23.64695 24.12756 3.46576 FLUC PROP> 0.21221 0.57069 23.00894 1.11683 717.99592 FLUC INTERN> 17.41875 20.06761 0.00000 13.45127 12.54399 FLUC EXTERN> 17.83855 22.73311 0.00000 10.65819 0.00000 FLUC PRESS> 0.00000 478.66395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.48082541E-04 -6.48082541E-04 E AT STEP 0 : -3753.9891 -3753.9891 CORR. COEFFICIENT : -0.32782104 -0.32782104 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 685000 1370.00000 -3773.20852 2022.26557 -5795.47409 296.38862 DYNA PROP> 21.53884 -3746.61865 2082.02762 26.58988 2924.23968 DYNA INTERN> 682.76091 932.20712 0.00000 350.77751 317.87592 DYNA EXTERN> -1793.19931 -3722.30142 0.00000 -2563.59482 0.00000 DYNA PRESS> 0.00000 -1949.49312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685000 UPDECI: Nonbond update at step 685020 UPDECI: Nonbond update at step 685040 UPDECI: Nonbond update at step 685060 UPDECI: Nonbond update at step 685080 DYNA> 685100 1370.20000 -3774.87487 2057.55092 -5832.42579 301.56014 DYNA PROP> 21.20547 -3754.16006 2115.56320 20.71482 2830.71294 DYNA INTERN> 669.38340 934.54766 0.00000 378.82698 306.15068 DYNA EXTERN> -1850.66544 -3726.30333 0.00000 -2544.36573 0.00000 DYNA PRESS> 0.00000 -1887.14196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685100 UPDECI: Nonbond update at step 685120 UPDECI: Nonbond update at step 685140 UPDECI: Nonbond update at step 685160 UPDECI: Nonbond update at step 685180 DYNA> 685200 1370.40000 -3773.80271 2035.48046 -5809.28317 298.32543 DYNA PROP> 21.45892 -3754.50360 2094.81666 19.29911 2118.76831 DYNA INTERN> 645.04024 963.55093 0.00000 380.49683 307.28046 DYNA EXTERN> -1819.19460 -3726.80254 0.00000 -2559.65450 0.00000 DYNA PRESS> 0.00000 -1412.51221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 685200 1370.40000 -3773.80271 2035.48046 -5809.28317 298.32543 DYNA PROP> 21.45892 -3759.54878 2094.81666 14.25393 2118.76831 DYNA INTERN> 645.04024 963.55093 0.00000 380.49683 307.28046 DYNA EXTERN> -1819.19460 -3726.80254 0.00000 -2559.65450 0.00000 DYNA PRESS> 0.00000 -1412.51221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685200 UPDECI: Nonbond update at step 685220 UPDECI: Nonbond update at step 685240 UPDECI: Nonbond update at step 685260 UPDECI: Nonbond update at step 685280 DYNA> 685300 1370.60000 -3772.48509 2081.72371 -5854.20880 305.10296 DYNA PROP> 21.60346 -3753.86962 2141.43589 18.61547 2595.55965 DYNA INTERN> 684.86775 916.40070 0.00000 367.67558 316.55720 DYNA EXTERN> -1869.73504 -3720.32512 0.00000 -2549.64987 0.00000 DYNA PRESS> 0.00000 -1730.37310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685300 UPDECI: Nonbond update at step 685320 UPDECI: Nonbond update at step 685340 UPDECI: Nonbond update at step 685360 UPDECI: Nonbond update at step 685380 DYNA> 685400 1370.80000 -3772.53721 2023.24029 -5795.77750 296.53148 DYNA PROP> 21.51989 -3754.25216 2083.84509 18.28505 827.78415 DYNA INTERN> 670.45239 905.35971 0.00000 390.25654 321.62231 DYNA EXTERN> -1843.51243 -3679.35056 0.00000 -2560.60546 0.00000 DYNA PRESS> 0.00000 -551.85610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 685400 1370.80000 -3772.53721 2023.24029 -5795.77750 296.53148 DYNA PROP> 21.51989 -3749.84651 2083.84509 22.69069 827.78415 DYNA INTERN> 670.45239 905.35971 0.00000 390.25654 321.62231 DYNA EXTERN> -1843.51243 -3679.35056 0.00000 -2560.60546 0.00000 DYNA PRESS> 0.00000 -551.85610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685400 UPDECI: Nonbond update at step 685420 UPDECI: Nonbond update at step 685440 UPDECI: Nonbond update at step 685460 UPDECI: Nonbond update at step 685480 DYNA> 685500 1371.00000 -3774.10396 2043.71425 -5817.81822 299.53220 DYNA PROP> 21.18372 -3753.90369 2102.14900 20.20027 1416.74218 DYNA INTERN> 643.20668 949.38311 0.00000 386.22740 319.16190 DYNA EXTERN> -1839.93339 -3711.74779 0.00000 -2564.11613 0.00000 DYNA PRESS> 0.00000 -944.49479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685500 UPDECI: Nonbond update at step 685520 UPDECI: Nonbond update at step 685540 UPDECI: Nonbond update at step 685560 UPDECI: Nonbond update at step 685580 DYNA> 685600 1371.20000 -3771.56891 2039.60155 -5811.17046 298.92943 DYNA PROP> 21.68288 -3753.12301 2099.42669 18.44590 1612.98174 DYNA INTERN> 679.00487 916.74993 0.00000 378.06218 300.04280 DYNA EXTERN> -1845.89170 -3682.30477 0.00000 -2556.83376 0.00000 DYNA PRESS> 0.00000 -1075.32116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 685600 1371.20000 -3771.56891 2039.60155 -5811.17046 298.92943 DYNA PROP> 21.68288 -3756.94281 2099.42669 14.62610 1612.98174 DYNA INTERN> 679.00487 916.74993 0.00000 378.06218 300.04280 DYNA EXTERN> -1845.89170 -3682.30477 0.00000 -2556.83376 0.00000 DYNA PRESS> 0.00000 -1075.32116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685600 UPDECI: Nonbond update at step 685620 UPDECI: Nonbond update at step 685640 UPDECI: Nonbond update at step 685660 UPDECI: Nonbond update at step 685680 DYNA> 685700 1371.40000 -3774.49479 2069.03166 -5843.52646 303.24278 DYNA PROP> 21.20215 -3753.49601 2126.93555 20.99878 1758.68417 DYNA INTERN> 670.11233 922.57268 0.00000 364.62070 296.91935 DYNA EXTERN> -1855.34931 -3694.81348 0.00000 -2547.58872 0.00000 DYNA PRESS> 0.00000 -1172.45611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685700 UPDECI: Nonbond update at step 685720 UPDECI: Nonbond update at step 685740 UPDECI: Nonbond update at step 685760 UPDECI: Nonbond update at step 685780 DYNA> 685800 1371.60000 -3773.05914 2001.18840 -5774.24754 293.29949 DYNA PROP> 21.38740 -3753.73786 2060.93957 19.32128 1529.70249 DYNA INTERN> 677.51728 955.40384 0.00000 362.72697 323.68315 DYNA EXTERN> -1803.65832 -3734.72376 0.00000 -2555.19671 0.00000 DYNA PRESS> 0.00000 -1019.80166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 685800 1371.60000 -3773.05914 2001.18840 -5774.24754 293.29949 DYNA PROP> 21.38740 -3749.82068 2060.93957 23.23846 1529.70249 DYNA INTERN> 677.51728 955.40384 0.00000 362.72697 323.68315 DYNA EXTERN> -1803.65832 -3734.72376 0.00000 -2555.19671 0.00000 DYNA PRESS> 0.00000 -1019.80166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685800 UPDECI: Nonbond update at step 685820 UPDECI: Nonbond update at step 685840 UPDECI: Nonbond update at step 685860 UPDECI: Nonbond update at step 685880 DYNA> 685900 1371.80000 -3773.44610 2044.82108 -5818.26717 299.69441 DYNA PROP> 21.38945 -3754.13767 2104.41448 19.30843 1661.63100 DYNA INTERN> 673.03358 927.90192 0.00000 364.96625 316.79463 DYNA EXTERN> -1835.18482 -3691.50253 0.00000 -2574.27621 0.00000 DYNA PRESS> 0.00000 -1107.75400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 685900 UPDECI: Nonbond update at step 685920 UPDECI: Nonbond update at step 685940 UPDECI: Nonbond update at step 685960 UPDECI: Nonbond update at step 685980 DYNA> 686000 1372.00000 -3774.52183 2033.80760 -5808.32943 298.08025 DYNA PROP> 21.43549 -3755.17012 2093.05934 19.35172 2373.38405 DYNA INTERN> 693.60498 938.76173 0.00000 382.45144 309.16804 DYNA EXTERN> -1863.95704 -3678.83050 0.00000 -2589.52808 0.00000 DYNA PRESS> 0.00000 -1582.25603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1372.00000 -3773.58240 2039.56482 -5813.14722 298.92404 AVER PROP> 21.38941 -3753.89010 2098.64800 19.69230 2090.63166 AVER INTERN> 673.33510 927.19043 0.00000 377.97601 311.45281 AVER EXTERN> -1836.99739 -3707.16948 0.00000 -2558.93470 0.00000 AVER PRESS> 0.00000 -1393.75444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1372.00000 1.13316 24.41490 25.08425 3.57831 FLUC PROP> 0.21106 0.47417 23.78143 1.12280 802.59186 FLUC INTERN> 18.45399 21.54656 0.00000 11.00295 10.91705 FLUC EXTERN> 20.16659 21.99218 0.00000 9.87955 0.00000 FLUC PRESS> 0.00000 535.06124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.27968298E-04 3.27968298E-04 E AT STEP 0 : -3754.0542 -3754.0542 CORR. COEFFICIENT : 0.19966732 0.19966732 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 686000 1372.00000 -3774.52183 2033.80760 -5808.32943 298.08025 DYNA PROP> 21.43549 -3756.20904 2093.05934 18.31279 2373.38405 DYNA INTERN> 693.60498 938.76173 0.00000 382.45144 309.16804 DYNA EXTERN> -1863.95704 -3678.83050 0.00000 -2589.52808 0.00000 DYNA PRESS> 0.00000 -1582.25603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686000 UPDECI: Nonbond update at step 686020 UPDECI: Nonbond update at step 686040 UPDECI: Nonbond update at step 686060 UPDECI: Nonbond update at step 686080 DYNA> 686100 1372.20000 -3775.60695 2057.55507 -5833.16202 301.56074 DYNA PROP> 21.18722 -3754.54067 2116.01857 21.06628 2275.67380 DYNA INTERN> 674.00370 943.26272 0.00000 343.04369 310.30931 DYNA EXTERN> -1821.02938 -3712.91637 0.00000 -2569.83569 0.00000 DYNA PRESS> 0.00000 -1517.11586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686100 UPDECI: Nonbond update at step 686120 UPDECI: Nonbond update at step 686140 UPDECI: Nonbond update at step 686160 UPDECI: Nonbond update at step 686180 DYNA> 686200 1372.40000 -3775.09905 2051.47323 -5826.57228 300.66937 DYNA PROP> 21.45403 -3755.02449 2110.34206 20.07456 2499.51926 DYNA INTERN> 672.56881 932.37654 0.00000 370.84237 294.74033 DYNA EXTERN> -1844.34655 -3693.08847 0.00000 -2559.66531 0.00000 DYNA PRESS> 0.00000 -1666.34617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 686200 1372.40000 -3775.09905 2051.47323 -5826.57228 300.66937 DYNA PROP> 21.45403 -3754.39971 2110.34206 20.69934 2499.51926 DYNA INTERN> 672.56881 932.37654 0.00000 370.84237 294.74033 DYNA EXTERN> -1844.34655 -3693.08847 0.00000 -2559.66531 0.00000 DYNA PRESS> 0.00000 -1666.34617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686200 UPDECI: Nonbond update at step 686220 UPDECI: Nonbond update at step 686240 UPDECI: Nonbond update at step 686260 UPDECI: Nonbond update at step 686280 DYNA> 686300 1372.60000 -3773.28350 1989.90248 -5763.18597 291.64540 DYNA PROP> 21.46514 -3754.04036 2049.47143 19.24314 2721.63264 DYNA INTERN> 679.72079 966.17501 0.00000 368.28340 309.05065 DYNA EXTERN> -1824.68687 -3711.61965 0.00000 -2550.10930 0.00000 DYNA PRESS> 0.00000 -1814.42176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686300 UPDECI: Nonbond update at step 686320 UPDECI: Nonbond update at step 686340 UPDECI: Nonbond update at step 686360 UPDECI: Nonbond update at step 686380 DYNA> 686400 1372.80000 -3772.25971 2028.63183 -5800.89154 297.32168 DYNA PROP> 21.43156 -3753.24679 2087.73097 19.01292 3427.53704 DYNA INTERN> 687.44668 959.03049 0.00000 368.15132 306.20787 DYNA EXTERN> -1844.61207 -3739.09763 0.00000 -2538.01819 0.00000 DYNA PRESS> 0.00000 -2285.02469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 686400 1372.80000 -3772.25971 2028.63183 -5800.89154 297.32168 DYNA PROP> 21.43156 -3751.65133 2087.73097 20.60838 3427.53704 DYNA INTERN> 687.44668 959.03049 0.00000 368.15132 306.20787 DYNA EXTERN> -1844.61207 -3739.09763 0.00000 -2538.01819 0.00000 DYNA PRESS> 0.00000 -2285.02469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686400 UPDECI: Nonbond update at step 686420 UPDECI: Nonbond update at step 686440 UPDECI: Nonbond update at step 686460 UPDECI: Nonbond update at step 686480 DYNA> 686500 1373.00000 -3772.96746 2053.00754 -5825.97500 300.89424 DYNA PROP> 21.17468 -3752.17216 2110.25860 20.79529 2794.43591 DYNA INTERN> 678.70450 905.13217 0.00000 371.99776 330.09634 DYNA EXTERN> -1881.86877 -3687.86514 0.00000 -2542.17185 0.00000 DYNA PRESS> 0.00000 -1862.95727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686500 UPDECI: Nonbond update at step 686520 UPDECI: Nonbond update at step 686540 UPDECI: Nonbond update at step 686560 UPDECI: Nonbond update at step 686580 DYNA> 686600 1373.20000 -3771.52483 2046.60703 -5818.13186 299.95617 DYNA PROP> 21.12667 -3751.85318 2104.40299 19.67165 1630.49351 DYNA INTERN> 655.10372 974.05601 0.00000 374.26282 323.75629 DYNA EXTERN> -1862.51775 -3757.01129 0.00000 -2525.78165 0.00000 DYNA PRESS> 0.00000 -1086.99567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 686600 1373.20000 -3771.52483 2046.60703 -5818.13186 299.95617 DYNA PROP> 21.12667 -3758.66230 2104.40299 12.86253 1630.49351 DYNA INTERN> 655.10372 974.05601 0.00000 374.26282 323.75629 DYNA EXTERN> -1862.51775 -3757.01129 0.00000 -2525.78165 0.00000 DYNA PRESS> 0.00000 -1086.99567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686600 UPDECI: Nonbond update at step 686620 UPDECI: Nonbond update at step 686640 UPDECI: Nonbond update at step 686660 UPDECI: Nonbond update at step 686680 DYNA> 686700 1373.40000 -3768.18479 2001.69547 -5769.88026 293.37381 DYNA PROP> 21.47573 -3751.19277 2062.17071 16.99202 3343.47751 DYNA INTERN> 677.03119 1000.63099 0.00000 352.75690 314.28184 DYNA EXTERN> -1878.20228 -3713.20491 0.00000 -2523.17398 0.00000 DYNA PRESS> 0.00000 -2228.98501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686700 UPDECI: Nonbond update at step 686720 UPDECI: Nonbond update at step 686740 UPDECI: Nonbond update at step 686760 UPDECI: Nonbond update at step 686780 DYNA> 686800 1373.60000 -3771.43010 2076.01228 -5847.44239 304.26588 DYNA PROP> 21.03549 -3750.46426 2132.77821 20.96585 2890.25819 DYNA INTERN> 677.19584 932.77137 0.00000 354.71434 279.32074 DYNA EXTERN> -1873.99866 -3690.52477 0.00000 -2526.92123 0.00000 DYNA PRESS> 0.00000 -1926.83879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 686800 1373.60000 -3771.43010 2076.01228 -5847.44239 304.26588 DYNA PROP> 21.03549 -3750.68197 2132.77821 20.74814 2890.25819 DYNA INTERN> 677.19584 932.77137 0.00000 354.71434 279.32074 DYNA EXTERN> -1873.99866 -3690.52477 0.00000 -2526.92123 0.00000 DYNA PRESS> 0.00000 -1926.83879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686800 UPDECI: Nonbond update at step 686820 UPDECI: Nonbond update at step 686840 UPDECI: Nonbond update at step 686860 UPDECI: Nonbond update at step 686880 DYNA> 686900 1373.80000 -3770.05123 2025.63333 -5795.68456 296.88221 DYNA PROP> 21.33224 -3751.43313 2084.89845 18.61810 2710.30851 DYNA INTERN> 668.67405 957.38851 0.00000 383.75386 314.78422 DYNA EXTERN> -1888.43662 -3692.42601 0.00000 -2539.42257 0.00000 DYNA PRESS> 0.00000 -1806.87234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 686900 UPDECI: Nonbond update at step 686920 UPDECI: Nonbond update at step 686940 UPDECI: Nonbond update at step 686960 UPDECI: Nonbond update at step 686980 DYNA> 687000 1374.00000 -3770.92097 2049.22321 -5820.14418 300.33960 DYNA PROP> 21.11964 -3751.37679 2107.32158 19.54418 2550.81960 DYNA INTERN> 667.31031 984.92144 0.00000 355.97120 302.40189 DYNA EXTERN> -1874.40961 -3730.34553 0.00000 -2525.99388 0.00000 DYNA PRESS> 0.00000 -1700.54640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1374.00000 -3772.21068 2044.97758 -5817.18825 299.71735 AVER PROP> 21.27837 -3752.66663 2103.60603 19.54405 2106.65192 AVER INTERN> 673.35492 941.73803 0.00000 368.78402 307.93677 AVER EXTERN> -1853.43939 -3714.33754 0.00000 -2541.22508 0.00000 AVER PRESS> 0.00000 -1404.43461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1374.00000 2.02175 27.88356 28.15403 4.08669 FLUC PROP> 0.23028 1.56986 27.14204 1.20588 779.08996 FLUC INTERN> 18.54619 22.09052 0.00000 13.98242 12.66743 FLUC EXTERN> 24.64208 19.91312 0.00000 18.69927 0.00000 FLUC PRESS> 0.00000 519.39330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.05513866E-03 5.05513866E-03 E AT STEP 0 : -3755.1967 -3755.1967 CORR. COEFFICIENT : 0.92956690 0.92956690 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 687000 1374.00000 -3770.92097 2049.22321 -5820.14418 300.33960 DYNA PROP> 21.11964 -3746.85175 2107.32158 24.06922 2550.81960 DYNA INTERN> 667.31031 984.92144 0.00000 355.97120 302.40189 DYNA EXTERN> -1874.40961 -3730.34553 0.00000 -2525.99388 0.00000 DYNA PRESS> 0.00000 -1700.54640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687000 UPDECI: Nonbond update at step 687020 UPDECI: Nonbond update at step 687040 UPDECI: Nonbond update at step 687060 UPDECI: Nonbond update at step 687080 DYNA> 687100 1374.20000 -3771.04040 2026.77526 -5797.81566 297.04957 DYNA PROP> 21.13745 -3751.72025 2084.77373 19.32014 682.64146 DYNA INTERN> 666.00250 964.87699 0.00000 399.68515 297.06049 DYNA EXTERN> -1875.77263 -3723.40496 0.00000 -2526.26321 0.00000 DYNA PRESS> 0.00000 -455.09430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687100 UPDECI: Nonbond update at step 687120 UPDECI: Nonbond update at step 687140 UPDECI: Nonbond update at step 687160 UPDECI: Nonbond update at step 687180 DYNA> 687200 1374.40000 -3769.63502 2000.79181 -5770.42684 293.24137 DYNA PROP> 21.53362 -3752.17802 2061.17847 17.45701 3363.89782 DYNA INTERN> 704.35328 948.45328 0.00000 390.56037 283.18605 DYNA EXTERN> -1868.26055 -3684.95756 0.00000 -2543.76171 0.00000 DYNA PRESS> 0.00000 -2242.59855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 687200 1374.40000 -3769.63502 2000.79181 -5770.42684 293.24137 DYNA PROP> 21.53362 -3750.64631 2061.17847 18.98871 3363.89782 DYNA INTERN> 704.35328 948.45328 0.00000 390.56037 283.18605 DYNA EXTERN> -1868.26055 -3684.95756 0.00000 -2543.76171 0.00000 DYNA PRESS> 0.00000 -2242.59855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687200 UPDECI: Nonbond update at step 687220 UPDECI: Nonbond update at step 687240 UPDECI: Nonbond update at step 687260 UPDECI: Nonbond update at step 687280 DYNA> 687300 1374.60000 -3769.95504 2013.19502 -5783.15006 295.05922 DYNA PROP> 21.54137 -3751.75401 2072.69760 18.20103 1958.30023 DYNA INTERN> 682.31436 975.99853 0.00000 362.93222 335.69924 DYNA EXTERN> -1867.85128 -3729.41172 0.00000 -2542.83141 0.00000 DYNA PRESS> 0.00000 -1305.53349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687300 UPDECI: Nonbond update at step 687320 UPDECI: Nonbond update at step 687340 UPDECI: Nonbond update at step 687360 UPDECI: Nonbond update at step 687380 DYNA> 687400 1374.80000 -3770.53591 2067.49085 -5838.02676 303.01696 DYNA PROP> 21.31703 -3751.77803 2126.60601 18.75787 1576.14876 DYNA INTERN> 677.59980 902.41037 0.00000 389.70230 309.21179 DYNA EXTERN> -1839.45255 -3743.20298 0.00000 -2534.29550 0.00000 DYNA PRESS> 0.00000 -1050.76584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 687400 1374.80000 -3770.53591 2067.49085 -5838.02676 303.01696 DYNA PROP> 21.31703 -3754.18177 2126.60601 16.35414 1576.14876 DYNA INTERN> 677.59980 902.41037 0.00000 389.70230 309.21179 DYNA EXTERN> -1839.45255 -3743.20298 0.00000 -2534.29550 0.00000 DYNA PRESS> 0.00000 -1050.76584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687400 UPDECI: Nonbond update at step 687420 UPDECI: Nonbond update at step 687440 UPDECI: Nonbond update at step 687460 UPDECI: Nonbond update at step 687480 DYNA> 687500 1375.00000 -3771.89634 2038.36156 -5810.25790 298.74769 DYNA PROP> 21.05879 -3751.23644 2095.72947 20.65990 1523.81959 DYNA INTERN> 660.71853 945.86941 0.00000 368.02439 321.26674 DYNA EXTERN> -1843.35387 -3733.59837 0.00000 -2529.18472 0.00000 DYNA PRESS> 0.00000 -1015.87973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687500 UPDECI: Nonbond update at step 687520 UPDECI: Nonbond update at step 687540 UPDECI: Nonbond update at step 687560 UPDECI: Nonbond update at step 687580 DYNA> 687600 1375.20000 -3770.82819 2064.52259 -5835.35078 302.58192 DYNA PROP> 21.46543 -3751.38555 2123.87630 19.44264 3236.33179 DYNA INTERN> 688.02554 916.58511 0.00000 379.34157 308.49658 DYNA EXTERN> -1867.72954 -3722.04859 0.00000 -2538.02145 0.00000 DYNA PRESS> 0.00000 -2157.55452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 687600 1375.20000 -3770.82819 2064.52259 -5835.35078 302.58192 DYNA PROP> 21.46543 -3746.24612 2123.87630 24.58207 3236.33179 DYNA INTERN> 688.02554 916.58511 0.00000 379.34157 308.49658 DYNA EXTERN> -1867.72954 -3722.04859 0.00000 -2538.02145 0.00000 DYNA PRESS> 0.00000 -2157.55452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687600 UPDECI: Nonbond update at step 687620 UPDECI: Nonbond update at step 687640 UPDECI: Nonbond update at step 687660 UPDECI: Nonbond update at step 687680 DYNA> 687700 1375.40000 -3770.10211 2027.70840 -5797.81051 297.18634 DYNA PROP> 21.47986 -3750.52146 2087.16346 19.58065 3750.90029 DYNA INTERN> 692.78886 922.07241 0.00000 380.05401 306.84581 DYNA EXTERN> -1855.97011 -3706.45097 0.00000 -2537.15052 0.00000 DYNA PRESS> 0.00000 -2500.60020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687700 UPDECI: Nonbond update at step 687720 UPDECI: Nonbond update at step 687740 UPDECI: Nonbond update at step 687760 UPDECI: Nonbond update at step 687780 DYNA> 687800 1375.60000 -3768.01435 2007.60549 -5775.61984 294.24000 DYNA PROP> 21.38191 -3748.95530 2067.56994 19.05905 554.01305 DYNA INTERN> 658.77955 964.84614 0.00000 393.82449 313.50669 DYNA EXTERN> -1850.13482 -3743.29625 0.00000 -2513.14564 0.00000 DYNA PRESS> 0.00000 -369.34203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 687800 1375.60000 -3768.01435 2007.60549 -5775.61984 294.24000 DYNA PROP> 21.38191 -3745.86774 2067.56994 22.14661 554.01305 DYNA INTERN> 658.77955 964.84614 0.00000 393.82449 313.50669 DYNA EXTERN> -1850.13482 -3743.29625 0.00000 -2513.14564 0.00000 DYNA PRESS> 0.00000 -369.34203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687800 UPDECI: Nonbond update at step 687820 UPDECI: Nonbond update at step 687840 UPDECI: Nonbond update at step 687860 UPDECI: Nonbond update at step 687880 DYNA> 687900 1375.80000 -3767.61507 2019.03502 -5786.65009 295.91514 DYNA PROP> 21.29518 -3749.05922 2079.49218 18.55585 2516.60015 DYNA INTERN> 684.92258 987.75829 0.00000 396.71816 299.09134 DYNA EXTERN> -1874.77209 -3761.53098 0.00000 -2518.83739 0.00000 DYNA PRESS> 0.00000 -1677.73343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 687900 UPDECI: Nonbond update at step 687920 UPDECI: Nonbond update at step 687940 UPDECI: Nonbond update at step 687960 UPDECI: Nonbond update at step 687980 DYNA> 688000 1376.00000 -3769.55625 2062.32340 -5831.87965 302.25960 DYNA PROP> 21.35142 -3749.44331 2121.31795 20.11293 915.96031 DYNA INTERN> 639.02826 948.73071 0.00000 374.39861 313.85839 DYNA EXTERN> -1884.79559 -3704.55383 0.00000 -2518.54619 0.00000 DYNA PRESS> 0.00000 -610.64021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1376.00000 -3770.33498 2047.58091 -5817.91589 300.09890 AVER PROP> 21.30441 -3750.75202 2106.33227 19.58296 2092.95642 AVER INTERN> 669.09180 942.33939 0.00000 382.39514 306.77074 AVER EXTERN> -1865.48315 -3722.98285 0.00000 -2530.04697 0.00000 AVER PRESS> 0.00000 -1395.30428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1376.00000 1.46765 24.31686 25.01545 3.56394 FLUC PROP> 0.23560 1.06893 23.63532 1.21768 698.98717 FLUC INTERN> 16.81891 20.25871 0.00000 11.35739 12.37468 FLUC EXTERN> 19.17878 18.64377 0.00000 10.16107 0.00000 FLUC PRESS> 0.00000 465.99145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.15689797E-03 3.15689797E-03 E AT STEP 0 : -3752.3320 -3752.3320 CORR. COEFFICIENT : 0.85255284 0.85255284 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 688000 1376.00000 -3769.55625 2062.32340 -5831.87965 302.25960 DYNA PROP> 21.35142 -3745.40346 2121.31795 24.15278 915.96031 DYNA INTERN> 639.02826 948.73071 0.00000 374.39861 313.85839 DYNA EXTERN> -1884.79559 -3704.55383 0.00000 -2518.54619 0.00000 DYNA PRESS> 0.00000 -610.64021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688000 UPDECI: Nonbond update at step 688020 UPDECI: Nonbond update at step 688040 UPDECI: Nonbond update at step 688060 UPDECI: Nonbond update at step 688080 DYNA> 688100 1376.20000 -3768.97531 2021.21751 -5790.19282 296.23501 DYNA PROP> 21.63288 -3749.06012 2080.13739 19.91519 2799.69973 DYNA INTERN> 710.01164 917.06304 0.00000 379.00141 297.39538 DYNA EXTERN> -1866.84954 -3703.87564 0.00000 -2522.93911 0.00000 DYNA PRESS> 0.00000 -1866.46649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688100 UPDECI: Nonbond update at step 688120 UPDECI: Nonbond update at step 688140 UPDECI: Nonbond update at step 688160 UPDECI: Nonbond update at step 688180 DYNA> 688200 1376.40000 -3770.26987 2069.70563 -5839.97551 303.34156 DYNA PROP> 21.22834 -3749.67079 2127.55312 20.59908 2386.42845 DYNA INTERN> 693.47828 913.55135 0.00000 395.42476 293.98268 DYNA EXTERN> -1880.91414 -3727.57061 0.00000 -2527.92784 0.00000 DYNA PRESS> 0.00000 -1590.95230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 688200 1376.40000 -3770.26987 2069.70563 -5839.97551 303.34156 DYNA PROP> 21.22834 -3752.63250 2127.55312 17.63738 2386.42845 DYNA INTERN> 693.47828 913.55135 0.00000 395.42476 293.98268 DYNA EXTERN> -1880.91414 -3727.57061 0.00000 -2527.92784 0.00000 DYNA PRESS> 0.00000 -1590.95230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688200 UPDECI: Nonbond update at step 688220 UPDECI: Nonbond update at step 688240 UPDECI: Nonbond update at step 688260 UPDECI: Nonbond update at step 688280 DYNA> 688300 1376.60000 -3769.34869 2082.60440 -5851.95309 305.23204 DYNA PROP> 21.12566 -3749.40361 2140.66525 19.94508 1933.96119 DYNA INTERN> 643.37726 950.87936 0.00000 389.84770 284.53363 DYNA EXTERN> -1897.15864 -3698.69783 0.00000 -2524.73458 0.00000 DYNA PRESS> 0.00000 -1289.30746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688300 UPDECI: Nonbond update at step 688320 UPDECI: Nonbond update at step 688340 UPDECI: Nonbond update at step 688360 UPDECI: Nonbond update at step 688380 DYNA> 688400 1376.80000 -3769.43749 2028.11883 -5797.55632 297.24649 DYNA PROP> 20.97743 -3749.90342 2086.59152 19.53407 2020.36711 DYNA INTERN> 657.46591 952.81690 0.00000 368.90981 307.84989 DYNA EXTERN> -1846.28323 -3714.01899 0.00000 -2524.29661 0.00000 DYNA PRESS> 0.00000 -1346.91141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 688400 1376.80000 -3769.43749 2028.11883 -5797.55632 297.24649 DYNA PROP> 20.97743 -3749.07318 2086.59152 20.36431 2020.36711 DYNA INTERN> 657.46591 952.81690 0.00000 368.90981 307.84989 DYNA EXTERN> -1846.28323 -3714.01899 0.00000 -2524.29661 0.00000 DYNA PRESS> 0.00000 -1346.91141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688400 UPDECI: Nonbond update at step 688420 UPDECI: Nonbond update at step 688440 UPDECI: Nonbond update at step 688460 UPDECI: Nonbond update at step 688480 DYNA> 688500 1377.00000 -3770.78107 2091.53877 -5862.31985 306.54148 DYNA PROP> 21.11251 -3751.01112 2149.37700 19.76995 3062.91434 DYNA INTERN> 674.42801 900.06741 0.00000 364.86259 303.04379 DYNA EXTERN> -1857.99251 -3702.32628 0.00000 -2544.40285 0.00000 DYNA PRESS> 0.00000 -2041.94289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688500 UPDECI: Nonbond update at step 688520 UPDECI: Nonbond update at step 688540 UPDECI: Nonbond update at step 688560 UPDECI: Nonbond update at step 688580 DYNA> 688600 1377.20000 -3769.54851 2049.72248 -5819.27099 300.41278 DYNA PROP> 21.33000 -3750.50626 2109.04565 19.04225 2166.51337 DYNA INTERN> 661.12247 941.88628 0.00000 374.75853 313.62056 DYNA EXTERN> -1854.08505 -3707.72418 0.00000 -2548.84960 0.00000 DYNA PRESS> 0.00000 -1444.34224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 688600 1377.20000 -3769.54851 2049.72248 -5819.27099 300.41278 DYNA PROP> 21.33000 -3741.72075 2109.04565 27.82777 2166.51337 DYNA INTERN> 661.12247 941.88628 0.00000 374.75853 313.62056 DYNA EXTERN> -1854.08505 -3707.72418 0.00000 -2548.84960 0.00000 DYNA PRESS> 0.00000 -1444.34224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688600 UPDECI: Nonbond update at step 688620 UPDECI: Nonbond update at step 688640 UPDECI: Nonbond update at step 688660 UPDECI: Nonbond update at step 688680 DYNA> 688700 1377.40000 -3770.24039 2027.71187 -5797.95226 297.18684 DYNA PROP> 21.22486 -3750.67495 2086.47283 19.56544 1632.95699 DYNA INTERN> 665.60663 980.31481 0.00000 373.21098 318.68684 DYNA EXTERN> -1862.50343 -3725.42358 0.00000 -2547.84450 0.00000 DYNA PRESS> 0.00000 -1088.63799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688700 UPDECI: Nonbond update at step 688720 UPDECI: Nonbond update at step 688740 UPDECI: Nonbond update at step 688760 UPDECI: Nonbond update at step 688780 DYNA> 688800 1377.60000 -3769.90739 2048.89713 -5818.80452 300.29181 DYNA PROP> 21.25428 -3750.24578 2107.85650 19.66162 1692.11939 DYNA INTERN> 674.10844 926.68532 0.00000 378.43678 308.55317 DYNA EXTERN> -1848.54382 -3726.43358 0.00000 -2531.61083 0.00000 DYNA PRESS> 0.00000 -1128.07959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 688800 1377.60000 -3769.90739 2048.89713 -5818.80452 300.29181 DYNA PROP> 21.25428 -3753.41498 2107.85650 16.49241 1692.11939 DYNA INTERN> 674.10844 926.68532 0.00000 378.43678 308.55317 DYNA EXTERN> -1848.54382 -3726.43358 0.00000 -2531.61083 0.00000 DYNA PRESS> 0.00000 -1128.07959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688800 UPDECI: Nonbond update at step 688820 UPDECI: Nonbond update at step 688840 UPDECI: Nonbond update at step 688860 UPDECI: Nonbond update at step 688880 DYNA> 688900 1377.80000 -3768.70670 2047.89635 -5816.60305 300.14514 DYNA PROP> 21.53817 -3750.38172 2107.44713 18.32498 2924.12526 DYNA INTERN> 678.83537 961.54268 0.00000 362.55080 321.19965 DYNA EXTERN> -1882.48903 -3717.56134 0.00000 -2540.68118 0.00000 DYNA PRESS> 0.00000 -1949.41684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 688900 UPDECI: Nonbond update at step 688920 UPDECI: Nonbond update at step 688940 UPDECI: Nonbond update at step 688960 UPDECI: Nonbond update at step 688980 DYNA> 689000 1378.00000 -3767.84966 2078.98549 -5846.83515 304.70164 DYNA PROP> 21.54662 -3749.87340 2139.73314 17.97626 2797.56207 DYNA INTERN> 687.06149 959.01035 0.00000 356.77294 296.32420 DYNA EXTERN> -1844.65258 -3775.55398 0.00000 -2525.79758 0.00000 DYNA PRESS> 0.00000 -1865.04138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1378.00000 -3769.54130 2050.38665 -5819.92794 300.51012 AVER PROP> 21.29281 -3749.96521 2109.12891 19.57609 2130.54688 AVER INTERN> 669.72797 945.09489 0.00000 374.59898 306.90213 AVER EXTERN> -1867.83575 -3715.77344 0.00000 -2532.64272 0.00000 AVER PRESS> 0.00000 -1420.36458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1378.00000 1.19310 25.25902 25.89581 3.70203 FLUC PROP> 0.21854 0.56705 24.63717 1.17123 740.33025 FLUC INTERN> 18.13466 24.05786 0.00000 10.31734 11.48369 FLUC EXTERN> 16.97379 23.22855 0.00000 10.41131 0.00000 FLUC PRESS> 0.00000 493.55350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.93388655E-04 -8.93388655E-04 E AT STEP 0 : -3749.5181 -3749.5181 CORR. COEFFICIENT : -0.45480697 -0.45480697 VELOCITIES HAVE BEEN SCALED - 0.99296 OLD TEMPERATURE - 304.7016 NEW TEMPERATURE - 300.4278 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755510E-02 53.589275 VELOCITY : 7.96980438E-14 -1.05042028E-13 1.89594874E-04 ANGULAR MOMENTUM : 6.4930644 -24.277455 3.46708410E-09 KINETIC ENERGY : 5.09362801E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 689000 1378.00000 -3797.01040 2049.82475 -5846.83515 300.42777 DYNA PROP> 21.54662 -3776.76839 2110.56422 20.24201 2793.85523 DYNA INTERN> 687.06149 959.01035 0.00000 356.77294 296.32420 DYNA EXTERN> -1844.65258 -3775.55398 0.00000 -2525.79758 0.00000 DYNA PRESS> 0.00000 -1862.57015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689000 UPDECI: Nonbond update at step 689020 UPDECI: Nonbond update at step 689040 UPDECI: Nonbond update at step 689060 UPDECI: Nonbond update at step 689080 DYNA> 689100 1378.20000 -3796.86502 2033.36493 -5830.22995 298.01537 DYNA PROP> 21.63025 -3778.62918 2093.63491 18.23584 1968.05970 DYNA INTERN> 682.67626 980.34750 0.00000 357.08241 277.21307 DYNA EXTERN> -1895.73649 -3716.32642 0.00000 -2515.48630 0.00000 DYNA PRESS> 0.00000 -1312.03980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689100 UPDECI: Nonbond update at step 689120 UPDECI: Nonbond update at step 689140 UPDECI: Nonbond update at step 689160 UPDECI: Nonbond update at step 689180 DYNA> 689200 1378.40000 -3798.99167 2064.53173 -5863.52340 302.58326 DYNA PROP> 21.14145 -3778.59456 2122.72061 20.39711 1557.53720 DYNA INTERN> 657.03142 943.90998 0.00000 364.99527 284.25194 DYNA EXTERN> -1881.67558 -3702.36631 0.00000 -2529.67012 0.00000 DYNA PRESS> 0.00000 -1038.35814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 689200 1378.40000 -3798.99167 2064.53173 -5863.52340 302.58326 DYNA PROP> 21.14145 -3781.41607 2122.72061 17.57560 1557.53720 DYNA INTERN> 657.03142 943.90998 0.00000 364.99527 284.25194 DYNA EXTERN> -1881.67558 -3702.36631 0.00000 -2529.67012 0.00000 DYNA PRESS> 0.00000 -1038.35814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689200 UPDECI: Nonbond update at step 689220 UPDECI: Nonbond update at step 689240 UPDECI: Nonbond update at step 689260 UPDECI: Nonbond update at step 689280 DYNA> 689300 1378.60000 -3795.95355 2024.81028 -5820.76383 296.76158 DYNA PROP> 21.57286 -3778.12583 2085.39195 17.82772 2008.17489 DYNA INTERN> 695.55412 921.16167 0.00000 374.20364 288.51253 DYNA EXTERN> -1852.04275 -3722.62934 0.00000 -2525.52371 0.00000 DYNA PRESS> 0.00000 -1338.78326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689300 UPDECI: Nonbond update at step 689320 UPDECI: Nonbond update at step 689340 UPDECI: Nonbond update at step 689360 UPDECI: Nonbond update at step 689380 DYNA> 689400 1378.80000 -3796.00997 2016.73344 -5812.74341 295.57782 DYNA PROP> 21.60317 -3778.04002 2077.66491 17.96995 3001.32065 DYNA INTERN> 683.36645 958.92301 0.00000 365.04667 307.65983 DYNA EXTERN> -1855.40209 -3736.31281 0.00000 -2536.02445 0.00000 DYNA PRESS> 0.00000 -2000.88043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 689400 1378.80000 -3796.00997 2016.73344 -5812.74341 295.57782 DYNA PROP> 21.60317 -3770.47099 2077.66491 25.53898 3001.32065 DYNA INTERN> 683.36645 958.92301 0.00000 365.04667 307.65983 DYNA EXTERN> -1855.40209 -3736.31281 0.00000 -2536.02445 0.00000 DYNA PRESS> 0.00000 -2000.88043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689400 UPDECI: Nonbond update at step 689420 UPDECI: Nonbond update at step 689440 UPDECI: Nonbond update at step 689460 UPDECI: Nonbond update at step 689480 DYNA> 689500 1379.00000 -3796.81462 2054.22848 -5851.04310 301.07319 DYNA PROP> 21.49107 -3777.78278 2113.97108 19.03183 2251.56085 DYNA INTERN> 673.67377 938.15921 0.00000 377.30839 305.17500 DYNA EXTERN> -1878.88336 -3732.74150 0.00000 -2533.73461 0.00000 DYNA PRESS> 0.00000 -1501.04057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689500 UPDECI: Nonbond update at step 689520 UPDECI: Nonbond update at step 689540 UPDECI: Nonbond update at step 689560 UPDECI: Nonbond update at step 689580 DYNA> 689600 1379.20000 -3794.77611 1975.73604 -5770.51215 289.56913 DYNA PROP> 21.77551 -3777.74968 2037.37522 17.02643 2526.72538 DYNA INTERN> 701.04250 983.57285 0.00000 361.31486 319.21240 DYNA EXTERN> -1874.04424 -3724.85125 0.00000 -2536.75928 0.00000 DYNA PRESS> 0.00000 -1684.48358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 689600 1379.20000 -3794.77611 1975.73604 -5770.51215 289.56913 DYNA PROP> 21.77551 -3777.16728 2037.37522 17.60883 2526.72538 DYNA INTERN> 701.04250 983.57285 0.00000 361.31486 319.21240 DYNA EXTERN> -1874.04424 -3724.85125 0.00000 -2536.75928 0.00000 DYNA PRESS> 0.00000 -1684.48358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689600 UPDECI: Nonbond update at step 689620 UPDECI: Nonbond update at step 689640 UPDECI: Nonbond update at step 689660 UPDECI: Nonbond update at step 689680 DYNA> 689700 1379.40000 -3797.08197 2065.63376 -5862.71573 302.74478 DYNA PROP> 21.37212 -3776.58649 2124.30619 20.49547 2592.47980 DYNA INTERN> 698.38737 904.29396 0.00000 377.45605 297.25680 DYNA EXTERN> -1855.32395 -3776.45656 0.00000 -2508.32939 0.00000 DYNA PRESS> 0.00000 -1728.31987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689700 UPDECI: Nonbond update at step 689720 UPDECI: Nonbond update at step 689740 UPDECI: Nonbond update at step 689760 UPDECI: Nonbond update at step 689780 DYNA> 689800 1379.60000 -3796.88777 2036.31822 -5833.20599 298.44821 DYNA PROP> 21.32800 -3777.02554 2095.18532 19.86224 1014.05129 DYNA INTERN> 668.01074 941.66456 0.00000 374.62237 300.45349 DYNA EXTERN> -1872.51659 -3733.37559 0.00000 -2512.06497 0.00000 DYNA PRESS> 0.00000 -676.03419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 689800 1379.60000 -3796.88777 2036.31822 -5833.20599 298.44821 DYNA PROP> 21.32800 -3778.28479 2095.18532 18.60298 1014.05129 DYNA INTERN> 668.01074 941.66456 0.00000 374.62237 300.45349 DYNA EXTERN> -1872.51659 -3733.37559 0.00000 -2512.06497 0.00000 DYNA PRESS> 0.00000 -676.03419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689800 UPDECI: Nonbond update at step 689820 UPDECI: Nonbond update at step 689840 UPDECI: Nonbond update at step 689860 UPDECI: Nonbond update at step 689880 DYNA> 689900 1379.80000 -3795.91199 2018.81418 -5814.72616 295.88277 DYNA PROP> 21.51804 -3776.90251 2078.60239 19.00948 2229.61133 DYNA INTERN> 671.07506 970.10372 0.00000 380.31891 325.23711 DYNA EXTERN> -1895.55841 -3753.98170 0.00000 -2511.92086 0.00000 DYNA PRESS> 0.00000 -1486.40755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 689900 UPDECI: Nonbond update at step 689920 UPDECI: Nonbond update at step 689940 UPDECI: Nonbond update at step 689960 UPDECI: Nonbond update at step 689980 DYNA> 690000 1380.00000 -3796.99869 2058.26977 -5855.26846 301.66549 DYNA PROP> 21.12719 -3776.54070 2116.78571 20.45799 2541.64321 DYNA INTERN> 664.96912 938.52918 0.00000 384.99352 289.47232 DYNA EXTERN> -1916.21595 -3710.61211 0.00000 -2506.40453 0.00000 DYNA PRESS> 0.00000 -1694.42881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1380.00000 -3797.30674 2041.33656 -5838.64330 299.18371 AVER PROP> 21.32602 -3777.61952 2100.38837 19.68723 2140.52891 AVER INTERN> 672.23511 941.91334 0.00000 371.19002 302.21944 AVER EXTERN> -1874.97525 -3728.11502 0.00000 -2523.11095 0.00000 AVER PRESS> 0.00000 -1427.01928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1380.00000 1.28999 24.40012 25.13046 3.57615 FLUC PROP> 0.22012 0.73300 23.78504 1.18296 777.61451 FLUC INTERN> 18.15577 20.42014 0.00000 12.46626 13.90131 FLUC EXTERN> 20.08374 21.95710 0.00000 10.22863 0.00000 FLUC PRESS> 0.00000 518.40967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.37573075E-03 2.37573075E-03 E AT STEP 0 : -3778.8086 -3778.8086 CORR. COEFFICIENT : 0.93563228 0.93563228 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 690000 1380.00000 -3796.99869 2058.26977 -5855.26846 301.66549 DYNA PROP> 21.12719 -3775.85261 2116.78571 21.14608 2541.64321 DYNA INTERN> 664.96912 938.52918 0.00000 384.99352 289.47232 DYNA EXTERN> -1916.21595 -3710.61211 0.00000 -2506.40453 0.00000 DYNA PRESS> 0.00000 -1694.42881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690000 UPDECI: Nonbond update at step 690020 UPDECI: Nonbond update at step 690040 UPDECI: Nonbond update at step 690060 UPDECI: Nonbond update at step 690080 DYNA> 690100 1380.20000 -3794.82253 1997.14644 -5791.96897 292.70709 DYNA PROP> 21.66374 -3777.27902 2057.94538 17.54351 1988.02661 DYNA INTERN> 660.88554 975.68422 0.00000 368.69676 323.14259 DYNA EXTERN> -1886.25233 -3734.67299 0.00000 -2499.45277 0.00000 DYNA PRESS> 0.00000 -1325.35107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690100 UPDECI: Nonbond update at step 690120 UPDECI: Nonbond update at step 690140 UPDECI: Nonbond update at step 690160 UPDECI: Nonbond update at step 690180 DYNA> 690200 1380.40000 -3798.02304 2038.20555 -5836.22858 298.72483 DYNA PROP> 21.19063 -3777.50863 2096.81088 20.51441 3137.58842 DYNA INTERN> 675.87129 961.85816 0.00000 328.31257 318.61966 DYNA EXTERN> -1880.32434 -3728.78124 0.00000 -2511.78468 0.00000 DYNA PRESS> 0.00000 -2091.72561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 690200 1380.40000 -3798.02304 2038.20555 -5836.22858 298.72483 DYNA PROP> 21.19063 -3776.63572 2096.81088 21.38732 3137.58842 DYNA INTERN> 675.87129 961.85816 0.00000 328.31257 318.61966 DYNA EXTERN> -1880.32434 -3728.78124 0.00000 -2511.78468 0.00000 DYNA PRESS> 0.00000 -2091.72561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690200 UPDECI: Nonbond update at step 690220 UPDECI: Nonbond update at step 690240 UPDECI: Nonbond update at step 690260 UPDECI: Nonbond update at step 690280 DYNA> 690300 1380.60000 -3797.41491 2046.25614 -5843.67105 299.90474 DYNA PROP> 21.52079 -3777.53087 2105.85422 19.88403 1946.45563 DYNA INTERN> 714.88973 901.24802 0.00000 371.80943 291.37160 DYNA EXTERN> -1882.19881 -3727.18527 0.00000 -2513.60574 0.00000 DYNA PRESS> 0.00000 -1297.63709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690300 UPDECI: Nonbond update at step 690320 UPDECI: Nonbond update at step 690340 UPDECI: Nonbond update at step 690360 UPDECI: Nonbond update at step 690380 DYNA> 690400 1380.80000 -3797.89327 2043.13446 -5841.02773 299.44722 DYNA PROP> 21.28842 -3777.22663 2102.12914 20.66664 1768.33139 DYNA INTERN> 651.75450 917.29589 0.00000 394.33964 300.32759 DYNA EXTERN> -1888.67650 -3684.63717 0.00000 -2531.43168 0.00000 DYNA PRESS> 0.00000 -1178.88759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 690400 1380.80000 -3797.89327 2043.13446 -5841.02773 299.44722 DYNA PROP> 21.28842 -3779.25685 2102.12914 18.63642 1768.33139 DYNA INTERN> 651.75450 917.29589 0.00000 394.33964 300.32759 DYNA EXTERN> -1888.67650 -3684.63717 0.00000 -2531.43168 0.00000 DYNA PRESS> 0.00000 -1178.88759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690400 UPDECI: Nonbond update at step 690420 UPDECI: Nonbond update at step 690440 UPDECI: Nonbond update at step 690460 UPDECI: Nonbond update at step 690480 DYNA> 690500 1381.00000 -3797.14260 2047.72008 -5844.86268 300.11930 DYNA PROP> 21.46284 -3776.67680 2106.83341 20.46581 2400.43707 DYNA INTERN> 681.31736 940.85585 0.00000 369.19615 287.20541 DYNA EXTERN> -1884.70179 -3706.58403 0.00000 -2532.15164 0.00000 DYNA PRESS> 0.00000 -1600.29138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690500 UPDECI: Nonbond update at step 690520 UPDECI: Nonbond update at step 690540 UPDECI: Nonbond update at step 690560 UPDECI: Nonbond update at step 690580 DYNA> 690600 1381.20000 -3797.00364 2051.08133 -5848.08497 300.61193 DYNA PROP> 21.45914 -3776.49946 2110.46968 20.50418 999.64687 DYNA INTERN> 668.86959 950.86661 0.00000 360.63917 286.65408 DYNA EXTERN> -1889.59016 -3701.87915 0.00000 -2523.64510 0.00000 DYNA PRESS> 0.00000 -666.43125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 690600 1381.20000 -3797.00364 2051.08133 -5848.08497 300.61193 DYNA PROP> 21.45914 -3781.05972 2110.46968 15.94392 999.64687 DYNA INTERN> 668.86959 950.86661 0.00000 360.63917 286.65408 DYNA EXTERN> -1889.59016 -3701.87915 0.00000 -2523.64510 0.00000 DYNA PRESS> 0.00000 -666.43125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690600 UPDECI: Nonbond update at step 690620 UPDECI: Nonbond update at step 690640 UPDECI: Nonbond update at step 690660 UPDECI: Nonbond update at step 690680 DYNA> 690700 1381.40000 -3797.16716 2081.30476 -5878.47193 305.04156 DYNA PROP> 21.42043 -3776.70277 2139.96351 20.46439 961.23693 DYNA INTERN> 681.73714 938.44095 0.00000 361.67770 298.35184 DYNA EXTERN> -1895.47484 -3742.76587 0.00000 -2520.43885 0.00000 DYNA PRESS> 0.00000 -640.82462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690700 UPDECI: Nonbond update at step 690720 UPDECI: Nonbond update at step 690740 UPDECI: Nonbond update at step 690760 UPDECI: Nonbond update at step 690780 DYNA> 690800 1381.60000 -3796.57625 2016.46745 -5813.04371 295.53883 DYNA PROP> 21.45494 -3777.38070 2076.36274 19.19555 1723.22427 DYNA INTERN> 694.62514 928.28257 0.00000 388.24672 288.35483 DYNA EXTERN> -1865.05024 -3729.63753 0.00000 -2517.86520 0.00000 DYNA PRESS> 0.00000 -1148.81618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 690800 1381.60000 -3796.57625 2016.46745 -5813.04371 295.53883 DYNA PROP> 21.45494 -3762.98614 2076.36274 33.59011 1723.22427 DYNA INTERN> 694.62514 928.28257 0.00000 388.24672 288.35483 DYNA EXTERN> -1865.05024 -3729.63753 0.00000 -2517.86520 0.00000 DYNA PRESS> 0.00000 -1148.81618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690800 UPDECI: Nonbond update at step 690820 UPDECI: Nonbond update at step 690840 UPDECI: Nonbond update at step 690860 UPDECI: Nonbond update at step 690880 DYNA> 690900 1381.80000 -3797.93404 2037.50575 -5835.43979 298.62226 DYNA PROP> 21.47713 -3778.33224 2096.71481 19.60180 2332.87464 DYNA INTERN> 693.37188 928.76615 0.00000 386.08076 308.41840 DYNA EXTERN> -1889.88966 -3740.17824 0.00000 -2522.00909 0.00000 DYNA PRESS> 0.00000 -1555.24976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 690900 UPDECI: Nonbond update at step 690920 UPDECI: Nonbond update at step 690940 UPDECI: Nonbond update at step 690960 UPDECI: Nonbond update at step 690980 DYNA> 691000 1382.00000 -3798.56308 2065.10013 -5863.66321 302.66657 DYNA PROP> 21.15161 -3777.68511 2122.61340 20.87797 1007.33291 DYNA INTERN> 650.57910 925.78363 0.00000 394.07808 298.25284 DYNA EXTERN> -1860.68663 -3758.30316 0.00000 -2513.36707 0.00000 DYNA PRESS> 0.00000 -671.55527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1382.00000 -3796.97374 2039.48099 -5836.45473 298.91176 AVER PROP> 21.39674 -3777.18854 2098.83447 19.78520 2034.25508 AVER INTERN> 674.40377 944.90012 0.00000 369.27399 298.49720 AVER EXTERN> -1885.16126 -3722.07082 0.00000 -2516.29773 0.00000 AVER PRESS> 0.00000 -1356.17005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1382.00000 1.15200 24.03049 24.71133 3.52197 FLUC PROP> 0.20474 0.55164 23.34035 1.12017 658.02347 FLUC INTERN> 17.21169 21.03908 0.00000 15.19651 12.96692 FLUC EXTERN> 14.14086 16.78594 0.00000 10.47603 0.00000 FLUC PRESS> 0.00000 438.68231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.76404227E-04 -6.76404227E-04 E AT STEP 0 : -3776.8500 -3776.8500 CORR. COEFFICIENT : -0.35396696 -0.35396696 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 691000 1382.00000 -3798.56308 2065.10013 -5863.66321 302.66657 DYNA PROP> 21.15161 -3778.19689 2122.61340 20.36619 1007.33291 DYNA INTERN> 650.57910 925.78363 0.00000 394.07808 298.25284 DYNA EXTERN> -1860.68663 -3758.30316 0.00000 -2513.36707 0.00000 DYNA PRESS> 0.00000 -671.55527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691000 UPDECI: Nonbond update at step 691020 UPDECI: Nonbond update at step 691040 UPDECI: Nonbond update at step 691060 UPDECI: Nonbond update at step 691080 DYNA> 691100 1382.20000 -3798.67870 2069.51104 -5868.18974 303.31304 DYNA PROP> 20.82028 -3776.82830 2125.66257 21.85039 1497.45047 DYNA INTERN> 657.25288 911.67640 0.00000 377.85253 312.46071 DYNA EXTERN> -1854.43405 -3755.00551 0.00000 -2517.99270 0.00000 DYNA PRESS> 0.00000 -998.30031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691100 UPDECI: Nonbond update at step 691120 UPDECI: Nonbond update at step 691140 UPDECI: Nonbond update at step 691160 UPDECI: Nonbond update at step 691180 DYNA> 691200 1382.40000 -3795.12203 1986.30454 -5781.42657 291.11808 DYNA PROP> 21.64578 -3777.73173 2046.68237 17.39030 1889.57912 DYNA INTERN> 687.21949 959.36469 0.00000 358.90189 313.14237 DYNA EXTERN> -1813.39854 -3753.03874 0.00000 -2533.61773 0.00000 DYNA PRESS> 0.00000 -1259.71941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 691200 1382.40000 -3795.12203 1986.30454 -5781.42657 291.11808 DYNA PROP> 21.64578 -3772.69958 2046.68237 22.42245 1889.57912 DYNA INTERN> 687.21949 959.36469 0.00000 358.90189 313.14237 DYNA EXTERN> -1813.39854 -3753.03874 0.00000 -2533.61773 0.00000 DYNA PRESS> 0.00000 -1259.71941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691200 UPDECI: Nonbond update at step 691220 UPDECI: Nonbond update at step 691240 UPDECI: Nonbond update at step 691260 UPDECI: Nonbond update at step 691280 DYNA> 691300 1382.60000 -3797.79129 2024.74622 -5822.53751 296.75219 DYNA PROP> 21.21272 -3777.50835 2082.60610 20.28294 1042.22344 DYNA INTERN> 667.00455 934.96129 0.00000 366.85503 293.99805 DYNA EXTERN> -1854.88677 -3711.49328 0.00000 -2518.97637 0.00000 DYNA PRESS> 0.00000 -694.81563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691300 UPDECI: Nonbond update at step 691320 UPDECI: Nonbond update at step 691340 UPDECI: Nonbond update at step 691360 UPDECI: Nonbond update at step 691380 DYNA> 691400 1382.80000 -3798.25360 2044.94086 -5843.19446 299.71197 DYNA PROP> 21.14000 -3777.38887 2102.30528 20.86473 3057.55593 DYNA INTERN> 661.80126 932.58474 0.00000 377.38039 313.48954 DYNA EXTERN> -1890.66566 -3702.54887 0.00000 -2535.23586 0.00000 DYNA PRESS> 0.00000 -2038.37062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 691400 1382.80000 -3798.25360 2044.94086 -5843.19446 299.71197 DYNA PROP> 21.14000 -3782.75482 2102.30528 15.49878 3057.55593 DYNA INTERN> 661.80126 932.58474 0.00000 377.38039 313.48954 DYNA EXTERN> -1890.66566 -3702.54887 0.00000 -2535.23586 0.00000 DYNA PRESS> 0.00000 -2038.37062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691400 UPDECI: Nonbond update at step 691420 UPDECI: Nonbond update at step 691440 UPDECI: Nonbond update at step 691460 UPDECI: Nonbond update at step 691480 DYNA> 691500 1383.00000 -3795.65877 2023.37990 -5819.03866 296.55194 DYNA PROP> 21.49878 -3777.66516 2083.45831 17.99361 1533.60886 DYNA INTERN> 692.09462 923.70328 0.00000 370.73266 322.98606 DYNA EXTERN> -1869.66117 -3715.33840 0.00000 -2543.55572 0.00000 DYNA PRESS> 0.00000 -1022.40591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691500 UPDECI: Nonbond update at step 691520 UPDECI: Nonbond update at step 691540 UPDECI: Nonbond update at step 691560 UPDECI: Nonbond update at step 691580 DYNA> 691600 1383.20000 -3797.61638 2013.52773 -5811.14411 295.10798 DYNA PROP> 21.00777 -3777.61653 2071.68122 19.99985 2599.81076 DYNA INTERN> 660.34351 956.27678 0.00000 387.60571 296.42345 DYNA EXTERN> -1833.70892 -3724.48620 0.00000 -2553.59844 0.00000 DYNA PRESS> 0.00000 -1733.20717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 691600 1383.20000 -3797.61638 2013.52773 -5811.14411 295.10798 DYNA PROP> 21.00777 -3774.04167 2071.68122 23.57471 2599.81076 DYNA INTERN> 660.34351 956.27678 0.00000 387.60571 296.42345 DYNA EXTERN> -1833.70892 -3724.48620 0.00000 -2553.59844 0.00000 DYNA PRESS> 0.00000 -1733.20717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691600 UPDECI: Nonbond update at step 691620 UPDECI: Nonbond update at step 691640 UPDECI: Nonbond update at step 691660 UPDECI: Nonbond update at step 691680 DYNA> 691700 1383.40000 -3797.80220 2046.55503 -5844.35723 299.94855 DYNA PROP> 20.71520 -3776.90717 2103.51073 20.89503 2205.21031 DYNA INTERN> 632.03395 962.68916 0.00000 363.69331 291.29978 DYNA EXTERN> -1850.44534 -3701.75835 0.00000 -2541.86975 0.00000 DYNA PRESS> 0.00000 -1470.14021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691700 UPDECI: Nonbond update at step 691720 UPDECI: Nonbond update at step 691740 UPDECI: Nonbond update at step 691760 UPDECI: Nonbond update at step 691780 DYNA> 691800 1383.60000 -3795.55153 2026.56293 -5822.11446 297.01845 DYNA PROP> 21.29189 -3776.71457 2085.28696 18.83696 2112.32833 DYNA INTERN> 687.69947 942.36112 0.00000 381.54571 304.45845 DYNA EXTERN> -1862.16703 -3745.05557 0.00000 -2530.95660 0.00000 DYNA PRESS> 0.00000 -1408.21889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 691800 1383.60000 -3795.55153 2026.56293 -5822.11446 297.01845 DYNA PROP> 21.29189 -3778.28307 2085.28696 17.26846 2112.32833 DYNA INTERN> 687.69947 942.36112 0.00000 381.54571 304.45845 DYNA EXTERN> -1862.16703 -3745.05557 0.00000 -2530.95660 0.00000 DYNA PRESS> 0.00000 -1408.21889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691800 UPDECI: Nonbond update at step 691820 UPDECI: Nonbond update at step 691840 UPDECI: Nonbond update at step 691860 UPDECI: Nonbond update at step 691880 DYNA> 691900 1383.80000 -3796.19442 2059.20935 -5855.40376 301.80320 DYNA PROP> 21.28560 -3776.27101 2117.37541 19.92340 2101.79969 DYNA INTERN> 671.08744 954.90424 0.00000 382.36181 304.37216 DYNA EXTERN> -1894.81839 -3758.02978 0.00000 -2515.28124 0.00000 DYNA PRESS> 0.00000 -1401.19979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 691900 UPDECI: Nonbond update at step 691920 UPDECI: Nonbond update at step 691940 UPDECI: Nonbond update at step 691960 UPDECI: Nonbond update at step 691980 DYNA> 692000 1384.00000 -3797.02142 2064.00013 -5861.02155 302.50535 DYNA PROP> 20.97612 -3776.34104 2121.08574 20.68038 1847.31653 DYNA INTERN> 646.18459 939.79522 0.00000 404.99291 295.92631 DYNA EXTERN> -1890.63052 -3747.74901 0.00000 -2509.54105 0.00000 DYNA PRESS> 0.00000 -1231.54435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1384.00000 -3796.65477 2037.17410 -5833.82887 298.57365 AVER PROP> 21.25235 -3777.20503 2095.53200 19.44973 2141.54202 AVER INTERN> 668.68609 940.09693 0.00000 379.46367 302.42604 AVER EXTERN> -1860.23003 -3732.15943 0.00000 -2532.11215 0.00000 AVER PRESS> 0.00000 -1427.69468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1384.00000 1.09278 24.47611 25.06326 3.58728 FLUC PROP> 0.19931 0.53055 23.90549 1.03166 671.65481 FLUC INTERN> 18.27146 19.99362 0.00000 12.14503 11.61191 FLUC EXTERN> 20.96356 17.32254 0.00000 13.29873 0.00000 FLUC PRESS> 0.00000 447.76987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15541695E-03 1.15541695E-03 E AT STEP 0 : -3777.7833 -3777.7833 CORR. COEFFICIENT : 0.62867229 0.62867229 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 692000 1384.00000 -3797.02142 2064.00013 -5861.02155 302.50535 DYNA PROP> 20.97612 -3784.37653 2121.08574 12.64489 1847.31653 DYNA INTERN> 646.18459 939.79522 0.00000 404.99291 295.92631 DYNA EXTERN> -1890.63052 -3747.74901 0.00000 -2509.54105 0.00000 DYNA PRESS> 0.00000 -1231.54435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692000 UPDECI: Nonbond update at step 692020 UPDECI: Nonbond update at step 692040 UPDECI: Nonbond update at step 692060 UPDECI: Nonbond update at step 692080 DYNA> 692100 1384.20000 -3792.73164 2030.34272 -5823.07436 297.57243 DYNA PROP> 21.56470 -3775.03066 2089.91276 17.70098 1551.49367 DYNA INTERN> 679.28754 942.78169 0.00000 384.58701 294.87353 DYNA EXTERN> -1875.66898 -3745.78493 0.00000 -2503.15022 0.00000 DYNA PRESS> 0.00000 -1034.32911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692100 UPDECI: Nonbond update at step 692120 UPDECI: Nonbond update at step 692140 UPDECI: Nonbond update at step 692160 UPDECI: Nonbond update at step 692180 DYNA> 692200 1384.40000 -3795.18328 2043.28079 -5838.46407 299.46867 DYNA PROP> 21.21974 -3775.52881 2100.64079 19.65447 2644.78882 DYNA INTERN> 676.70910 953.45682 0.00000 389.01562 299.92064 DYNA EXTERN> -1911.59509 -3721.99964 0.00000 -2523.97152 0.00000 DYNA PRESS> 0.00000 -1763.19254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 692200 1384.40000 -3795.18328 2043.28079 -5838.46407 299.46867 DYNA PROP> 21.21974 -3780.36415 2100.64079 14.81913 2644.78882 DYNA INTERN> 676.70910 953.45682 0.00000 389.01562 299.92064 DYNA EXTERN> -1911.59509 -3721.99964 0.00000 -2523.97152 0.00000 DYNA PRESS> 0.00000 -1763.19254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692200 UPDECI: Nonbond update at step 692220 UPDECI: Nonbond update at step 692240 UPDECI: Nonbond update at step 692260 UPDECI: Nonbond update at step 692280 DYNA> 692300 1384.60000 -3792.84849 2023.02937 -5815.87786 296.50056 DYNA PROP> 21.53310 -3775.53414 2082.58999 17.31435 772.59976 DYNA INTERN> 668.74605 919.66984 0.00000 392.44078 302.05434 DYNA EXTERN> -1856.03406 -3716.37326 0.00000 -2526.38154 0.00000 DYNA PRESS> 0.00000 -515.06651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692300 UPDECI: Nonbond update at step 692320 UPDECI: Nonbond update at step 692340 UPDECI: Nonbond update at step 692360 UPDECI: Nonbond update at step 692380 DYNA> 692400 1384.80000 -3794.77008 2018.67031 -5813.44039 295.86169 DYNA PROP> 20.95284 -3774.84693 2075.74954 19.92315 2436.07094 DYNA INTERN> 649.49754 964.04826 0.00000 385.81651 306.18760 DYNA EXTERN> -1843.34103 -3757.97082 0.00000 -2517.67846 0.00000 DYNA PRESS> 0.00000 -1624.04729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 692400 1384.80000 -3794.77008 2018.67031 -5813.44039 295.86169 DYNA PROP> 20.95284 -3768.74554 2075.74954 26.02454 2436.07094 DYNA INTERN> 649.49754 964.04826 0.00000 385.81651 306.18760 DYNA EXTERN> -1843.34103 -3757.97082 0.00000 -2517.67846 0.00000 DYNA PRESS> 0.00000 -1624.04729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692400 UPDECI: Nonbond update at step 692420 UPDECI: Nonbond update at step 692440 UPDECI: Nonbond update at step 692460 UPDECI: Nonbond update at step 692480 DYNA> 692500 1385.00000 -3794.41773 2051.53892 -5845.95666 300.67900 DYNA PROP> 20.86051 -3774.12679 2107.93706 20.29094 1030.35486 DYNA INTERN> 617.73304 952.26599 0.00000 383.81695 301.21060 DYNA EXTERN> -1868.11378 -3731.16341 0.00000 -2501.70604 0.00000 DYNA PRESS> 0.00000 -686.90324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692500 UPDECI: Nonbond update at step 692520 UPDECI: Nonbond update at step 692540 UPDECI: Nonbond update at step 692560 UPDECI: Nonbond update at step 692580 DYNA> 692600 1385.20000 -3794.61268 2054.73155 -5849.34423 301.14692 DYNA PROP> 20.99396 -3775.34399 2112.22856 19.26870 2740.98262 DYNA INTERN> 661.41767 960.76909 0.00000 358.25737 320.52617 DYNA EXTERN> -1880.94875 -3745.07706 0.00000 -2524.28873 0.00000 DYNA PRESS> 0.00000 -1827.32174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 692600 1385.20000 -3794.61268 2054.73155 -5849.34423 301.14692 DYNA PROP> 20.99396 -3783.11908 2112.22856 11.49360 2740.98262 DYNA INTERN> 661.41767 960.76909 0.00000 358.25737 320.52617 DYNA EXTERN> -1880.94875 -3745.07706 0.00000 -2524.28873 0.00000 DYNA PRESS> 0.00000 -1827.32174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692600 UPDECI: Nonbond update at step 692620 UPDECI: Nonbond update at step 692640 UPDECI: Nonbond update at step 692660 UPDECI: Nonbond update at step 692680 DYNA> 692700 1385.40000 -3793.99171 2029.44349 -5823.43520 297.44063 DYNA PROP> 21.06334 -3775.23484 2087.52016 18.75687 2806.73342 DYNA INTERN> 680.53279 914.81938 0.00000 398.29770 311.44067 DYNA EXTERN> -1879.59762 -3711.13975 0.00000 -2537.78837 0.00000 DYNA PRESS> 0.00000 -1871.15561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692700 UPDECI: Nonbond update at step 692720 UPDECI: Nonbond update at step 692740 UPDECI: Nonbond update at step 692760 UPDECI: Nonbond update at step 692780 DYNA> 692800 1385.60000 -3795.61102 2020.19485 -5815.80588 296.08513 DYNA PROP> 20.93748 -3775.08637 2076.92423 20.52465 1899.59448 DYNA INTERN> 664.02544 937.10597 0.00000 396.00242 298.08502 DYNA EXTERN> -1895.41917 -3675.49366 0.00000 -2540.11189 0.00000 DYNA PRESS> 0.00000 -1266.39632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 692800 1385.60000 -3795.61102 2020.19485 -5815.80588 296.08513 DYNA PROP> 20.93748 -3769.68209 2076.92423 25.92893 1899.59448 DYNA INTERN> 664.02544 937.10597 0.00000 396.00242 298.08502 DYNA EXTERN> -1895.41917 -3675.49366 0.00000 -2540.11189 0.00000 DYNA PRESS> 0.00000 -1266.39632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692800 UPDECI: Nonbond update at step 692820 UPDECI: Nonbond update at step 692840 UPDECI: Nonbond update at step 692860 UPDECI: Nonbond update at step 692880 DYNA> 692900 1385.80000 -3793.74316 2022.41583 -5816.15899 296.41064 DYNA PROP> 21.11769 -3775.31791 2080.58610 18.42526 2071.47404 DYNA INTERN> 676.99983 920.79355 0.00000 389.98633 301.39425 DYNA EXTERN> -1863.83278 -3717.33200 0.00000 -2524.16818 0.00000 DYNA PRESS> 0.00000 -1380.98269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 692900 UPDECI: Nonbond update at step 692920 UPDECI: Nonbond update at step 692940 UPDECI: Nonbond update at step 692960 UPDECI: Nonbond update at step 692980 DYNA> 693000 1386.00000 -3794.72582 2024.70530 -5819.43113 296.74619 DYNA PROP> 20.87207 -3774.66027 2081.50284 20.06556 2776.27182 DYNA INTERN> 656.41964 920.38368 0.00000 390.46980 325.78077 DYNA EXTERN> -1878.36753 -3707.93359 0.00000 -2526.18389 0.00000 DYNA PRESS> 0.00000 -1850.84788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1386.00000 -3794.38495 2038.62705 -5833.01200 298.78660 AVER PROP> 21.10902 -3775.13963 2096.36069 19.24533 2098.66720 AVER INTERN> 661.28990 948.12529 0.00000 384.02626 301.02683 AVER EXTERN> -1880.68648 -3724.74181 0.00000 -2522.05199 0.00000 AVER PRESS> 0.00000 -1399.11147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1386.00000 1.28824 24.35490 25.13041 3.56952 FLUC PROP> 0.26074 0.43434 23.62016 1.33171 691.08291 FLUC INTERN> 18.11748 19.91052 0.00000 12.53614 11.22582 FLUC EXTERN> 17.90747 22.87131 0.00000 11.46839 0.00000 FLUC PRESS> 0.00000 460.72194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.33182385E-05 -6.33182385E-05 E AT STEP 0 : -3775.1079 -3775.1079 CORR. COEFFICIENT : -4.20827994E-02 -4.20827994E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 693000 1386.00000 -3794.72582 2024.70530 -5819.43113 296.74619 DYNA PROP> 20.87207 -3777.83515 2081.50284 16.89067 2776.27182 DYNA INTERN> 656.41964 920.38368 0.00000 390.46980 325.78077 DYNA EXTERN> -1878.36753 -3707.93359 0.00000 -2526.18389 0.00000 DYNA PRESS> 0.00000 -1850.84788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693000 UPDECI: Nonbond update at step 693020 UPDECI: Nonbond update at step 693040 UPDECI: Nonbond update at step 693060 UPDECI: Nonbond update at step 693080 DYNA> 693100 1386.20000 -3793.15611 2004.03201 -5797.18812 293.71626 DYNA PROP> 21.13610 -3774.73921 2062.30153 18.41690 2303.90611 DYNA INTERN> 695.21090 968.47657 0.00000 359.05875 307.20762 DYNA EXTERN> -1875.85181 -3733.71800 0.00000 -2517.57217 0.00000 DYNA PRESS> 0.00000 -1535.93741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693100 UPDECI: Nonbond update at step 693120 UPDECI: Nonbond update at step 693140 UPDECI: Nonbond update at step 693160 UPDECI: Nonbond update at step 693180 DYNA> 693200 1386.40000 -3794.89893 2073.37400 -5868.27292 303.87921 DYNA PROP> 20.94616 -3774.24389 2129.60595 20.65504 3075.99017 DYNA INTERN> 675.64185 933.25474 0.00000 379.61955 284.33458 DYNA EXTERN> -1877.81940 -3748.11691 0.00000 -2515.18733 0.00000 DYNA PRESS> 0.00000 -2050.66011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 693200 1386.40000 -3794.89893 2073.37400 -5868.27292 303.87921 DYNA PROP> 20.94616 -3773.72452 2129.60595 21.17441 3075.99017 DYNA INTERN> 675.64185 933.25474 0.00000 379.61955 284.33458 DYNA EXTERN> -1877.81940 -3748.11691 0.00000 -2515.18733 0.00000 DYNA PRESS> 0.00000 -2050.66011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693200 UPDECI: Nonbond update at step 693220 UPDECI: Nonbond update at step 693240 UPDECI: Nonbond update at step 693260 UPDECI: Nonbond update at step 693280 DYNA> 693300 1386.60000 -3794.57634 2012.40666 -5806.98300 294.94367 DYNA PROP> 20.80798 -3774.50861 2068.86292 20.06773 1801.12518 DYNA INTERN> 672.80919 911.54602 0.00000 403.39876 272.30090 DYNA EXTERN> -1849.88428 -3703.88368 0.00000 -2513.26991 0.00000 DYNA PRESS> 0.00000 -1200.75012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693300 UPDECI: Nonbond update at step 693320 UPDECI: Nonbond update at step 693340 UPDECI: Nonbond update at step 693360 UPDECI: Nonbond update at step 693380 DYNA> 693400 1386.80000 -3792.86165 2029.80935 -5822.67100 297.49426 DYNA PROP> 21.26985 -3774.51353 2087.95304 18.34812 1368.44435 DYNA INTERN> 652.76880 983.46931 0.00000 381.05035 287.57558 DYNA EXTERN> -1892.03617 -3725.23241 0.00000 -2510.26645 0.00000 DYNA PRESS> 0.00000 -912.29623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 693400 1386.80000 -3792.86165 2029.80935 -5822.67100 297.49426 DYNA PROP> 21.26985 -3773.10728 2087.95304 19.75437 1368.44435 DYNA INTERN> 652.76880 983.46931 0.00000 381.05035 287.57558 DYNA EXTERN> -1892.03617 -3725.23241 0.00000 -2510.26645 0.00000 DYNA PRESS> 0.00000 -912.29623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693400 UPDECI: Nonbond update at step 693420 UPDECI: Nonbond update at step 693440 UPDECI: Nonbond update at step 693460 UPDECI: Nonbond update at step 693480 DYNA> 693500 1387.00000 -3792.37764 2007.96522 -5800.34286 294.29272 DYNA PROP> 21.32577 -3773.50638 2066.93743 18.87126 2782.47690 DYNA INTERN> 667.77282 945.64245 0.00000 382.49515 315.66353 DYNA EXTERN> -1867.47450 -3746.34473 0.00000 -2498.09758 0.00000 DYNA PRESS> 0.00000 -1854.98460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693500 UPDECI: Nonbond update at step 693520 UPDECI: Nonbond update at step 693540 UPDECI: Nonbond update at step 693560 UPDECI: Nonbond update at step 693580 DYNA> 693600 1387.20000 -3793.81337 2050.90788 -5844.72125 300.58651 DYNA PROP> 21.41385 -3774.75042 2109.21541 19.06295 1792.62369 DYNA INTERN> 669.71909 934.90885 0.00000 381.60219 321.21859 DYNA EXTERN> -1876.31071 -3759.42069 0.00000 -2516.43856 0.00000 DYNA PRESS> 0.00000 -1195.08246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 693600 1387.20000 -3793.81337 2050.90788 -5844.72125 300.58651 DYNA PROP> 21.41385 -3776.56966 2109.21541 17.24371 1792.62369 DYNA INTERN> 669.71909 934.90885 0.00000 381.60219 321.21859 DYNA EXTERN> -1876.31071 -3759.42069 0.00000 -2516.43856 0.00000 DYNA PRESS> 0.00000 -1195.08246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693600 UPDECI: Nonbond update at step 693620 UPDECI: Nonbond update at step 693640 UPDECI: Nonbond update at step 693660 UPDECI: Nonbond update at step 693680 DYNA> 693700 1387.40000 -3793.46030 2016.74682 -5810.20712 295.57978 DYNA PROP> 21.35770 -3774.12184 2075.48561 19.33846 2958.54876 DYNA INTERN> 679.64925 926.28935 0.00000 375.05307 313.16288 DYNA EXTERN> -1865.04346 -3702.42696 0.00000 -2536.89124 0.00000 DYNA PRESS> 0.00000 -1972.36584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693700 UPDECI: Nonbond update at step 693720 UPDECI: Nonbond update at step 693740 UPDECI: Nonbond update at step 693760 UPDECI: Nonbond update at step 693780 DYNA> 693800 1387.60000 -3792.53996 2035.72755 -5828.26751 298.36164 DYNA PROP> 21.13251 -3773.23976 2094.22111 19.30020 2688.33781 DYNA INTERN> 658.03821 916.55362 0.00000 380.89241 313.52277 DYNA EXTERN> -1859.70101 -3691.69000 0.00000 -2545.88350 0.00000 DYNA PRESS> 0.00000 -1792.22521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 693800 1387.60000 -3792.53996 2035.72755 -5828.26751 298.36164 DYNA PROP> 21.13251 -3768.32852 2094.22111 24.21144 2688.33781 DYNA INTERN> 658.03821 916.55362 0.00000 380.89241 313.52277 DYNA EXTERN> -1859.70101 -3691.69000 0.00000 -2545.88350 0.00000 DYNA PRESS> 0.00000 -1792.22521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693800 UPDECI: Nonbond update at step 693820 UPDECI: Nonbond update at step 693840 UPDECI: Nonbond update at step 693860 UPDECI: Nonbond update at step 693880 DYNA> 693900 1387.80000 -3793.03623 2039.19184 -5832.22807 298.86938 DYNA PROP> 21.15123 -3773.16269 2097.25579 19.87354 3571.20687 DYNA INTERN> 672.28708 941.24976 0.00000 381.03559 295.56893 DYNA EXTERN> -1865.24510 -3718.84714 0.00000 -2538.27718 0.00000 DYNA PRESS> 0.00000 -2380.80458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 693900 UPDECI: Nonbond update at step 693920 UPDECI: Nonbond update at step 693940 UPDECI: Nonbond update at step 693960 UPDECI: Nonbond update at step 693980 DYNA> 694000 1388.00000 -3792.23876 1996.17210 -5788.41086 292.56429 DYNA PROP> 21.42184 -3774.87919 2055.87537 17.35958 1950.49736 DYNA INTERN> 657.70406 951.17331 0.00000 390.21792 307.01620 DYNA EXTERN> -1819.60412 -3716.58315 0.00000 -2558.33509 0.00000 DYNA PRESS> 0.00000 -1300.33157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1388.00000 -3793.40110 2037.19491 -5830.59601 298.57670 AVER PROP> 21.16266 -3774.06532 2095.20502 19.33579 2084.63795 AVER INTERN> 665.87097 943.04031 0.00000 379.73399 295.78409 AVER EXTERN> -1867.65030 -3726.06374 0.00000 -2521.31133 0.00000 AVER PRESS> 0.00000 -1389.75863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1388.00000 1.15534 26.59864 27.30822 3.89837 FLUC PROP> 0.23745 0.49571 25.99426 1.18400 767.59242 FLUC INTERN> 17.53506 19.81116 0.00000 12.26363 11.48128 FLUC EXTERN> 22.70771 21.40617 0.00000 16.24663 0.00000 FLUC PRESS> 0.00000 511.72828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.09800398E-04 9.09800398E-04 E AT STEP 0 : -3774.5207 -3774.5207 CORR. COEFFICIENT : 0.52982193 0.52982193 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 694000 1388.00000 -3792.23876 1996.17210 -5788.41086 292.56429 DYNA PROP> 21.42184 -3771.73427 2055.87537 20.50449 1950.49736 DYNA INTERN> 657.70406 951.17331 0.00000 390.21792 307.01620 DYNA EXTERN> -1819.60412 -3716.58315 0.00000 -2558.33509 0.00000 DYNA PRESS> 0.00000 -1300.33157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694000 UPDECI: Nonbond update at step 694020 UPDECI: Nonbond update at step 694040 UPDECI: Nonbond update at step 694060 UPDECI: Nonbond update at step 694080 DYNA> 694100 1388.20000 -3793.78402 2031.01896 -5824.80298 297.67154 DYNA PROP> 21.35496 -3775.17479 2090.10607 18.60923 2324.43061 DYNA INTERN> 661.84296 937.28344 0.00000 391.34233 289.50637 DYNA EXTERN> -1836.68608 -3704.62447 0.00000 -2563.46753 0.00000 DYNA PRESS> 0.00000 -1549.62040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694100 UPDECI: Nonbond update at step 694120 UPDECI: Nonbond update at step 694140 UPDECI: Nonbond update at step 694160 UPDECI: Nonbond update at step 694180 DYNA> 694200 1388.40000 -3794.68249 2045.73925 -5840.42174 299.82899 DYNA PROP> 21.24218 -3774.71120 2103.47583 19.97129 2834.31365 DYNA INTERN> 698.51142 915.75720 0.00000 376.14367 298.37707 DYNA EXTERN> -1857.83209 -3719.97929 0.00000 -2551.39973 0.00000 DYNA PRESS> 0.00000 -1889.54243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 694200 1388.40000 -3794.68249 2045.73925 -5840.42174 299.82899 DYNA PROP> 21.24218 -3775.77309 2103.47583 18.90940 2834.31365 DYNA INTERN> 698.51142 915.75720 0.00000 376.14367 298.37707 DYNA EXTERN> -1857.83209 -3719.97929 0.00000 -2551.39973 0.00000 DYNA PRESS> 0.00000 -1889.54243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694200 UPDECI: Nonbond update at step 694220 UPDECI: Nonbond update at step 694240 UPDECI: Nonbond update at step 694260 UPDECI: Nonbond update at step 694280 DYNA> 694300 1388.60000 -3794.43284 2067.59672 -5862.02956 303.03247 DYNA PROP> 21.24872 -3774.27242 2125.63323 20.16042 3235.50155 DYNA INTERN> 659.96986 940.61278 0.00000 384.58509 303.30459 DYNA EXTERN> -1864.08786 -3756.18615 0.00000 -2530.22788 0.00000 DYNA PRESS> 0.00000 -2157.00103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694300 UPDECI: Nonbond update at step 694320 UPDECI: Nonbond update at step 694340 UPDECI: Nonbond update at step 694360 UPDECI: Nonbond update at step 694380 DYNA> 694400 1388.80000 -3793.99452 2062.30029 -5856.29481 302.25621 DYNA PROP> 21.16330 -3773.07834 2120.01240 20.91617 2709.94577 DYNA INTERN> 684.07802 915.09706 0.00000 387.43913 284.72347 DYNA EXTERN> -1859.23927 -3741.69483 0.00000 -2526.69839 0.00000 DYNA PRESS> 0.00000 -1806.63051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 694400 1388.80000 -3793.99452 2062.30029 -5856.29481 302.25621 DYNA PROP> 21.16330 -3766.51052 2120.01240 27.48400 2709.94577 DYNA INTERN> 684.07802 915.09706 0.00000 387.43913 284.72347 DYNA EXTERN> -1859.23927 -3741.69483 0.00000 -2526.69839 0.00000 DYNA PRESS> 0.00000 -1806.63051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694400 UPDECI: Nonbond update at step 694420 UPDECI: Nonbond update at step 694440 UPDECI: Nonbond update at step 694460 UPDECI: Nonbond update at step 694480 DYNA> 694500 1389.00000 -3792.52181 2013.27987 -5805.80169 295.07165 DYNA PROP> 21.33790 -3772.90886 2072.16828 19.61296 2028.85444 DYNA INTERN> 661.47568 947.15501 0.00000 408.52738 296.40383 DYNA EXTERN> -1886.96486 -3718.25419 0.00000 -2514.14452 0.00000 DYNA PRESS> 0.00000 -1352.56963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694500 UPDECI: Nonbond update at step 694520 UPDECI: Nonbond update at step 694540 UPDECI: Nonbond update at step 694560 UPDECI: Nonbond update at step 694580 DYNA> 694600 1389.20000 -3792.03269 2029.80406 -5821.83675 297.49348 DYNA PROP> 21.53725 -3773.21211 2089.97821 18.82058 1451.10830 DYNA INTERN> 691.94341 933.38858 0.00000 380.51180 295.21840 DYNA EXTERN> -1905.68032 -3683.56227 0.00000 -2533.65635 0.00000 DYNA PRESS> 0.00000 -967.40553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 694600 1389.20000 -3792.03269 2029.80406 -5821.83675 297.49348 DYNA PROP> 21.53725 -3765.82783 2089.97821 26.20486 1451.10830 DYNA INTERN> 691.94341 933.38858 0.00000 380.51180 295.21840 DYNA EXTERN> -1905.68032 -3683.56227 0.00000 -2533.65635 0.00000 DYNA PRESS> 0.00000 -967.40553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694600 UPDECI: Nonbond update at step 694620 UPDECI: Nonbond update at step 694640 UPDECI: Nonbond update at step 694660 UPDECI: Nonbond update at step 694680 DYNA> 694700 1389.40000 -3792.69782 2048.45014 -5841.14797 300.22630 DYNA PROP> 21.40602 -3772.39299 2107.25583 20.30483 1550.31547 DYNA INTERN> 674.04620 929.04257 0.00000 384.48103 301.94931 DYNA EXTERN> -1882.89660 -3734.01080 0.00000 -2513.75967 0.00000 DYNA PRESS> 0.00000 -1033.54364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694700 UPDECI: Nonbond update at step 694720 UPDECI: Nonbond update at step 694740 UPDECI: Nonbond update at step 694760 UPDECI: Nonbond update at step 694780 DYNA> 694800 1389.60000 -3791.09257 2038.00482 -5829.09739 298.69541 DYNA PROP> 21.54226 -3772.28110 2098.15747 18.81147 2180.82308 DYNA INTERN> 678.25430 918.02501 0.00000 395.26558 314.48516 DYNA EXTERN> -1883.49065 -3737.46548 0.00000 -2514.17131 0.00000 DYNA PRESS> 0.00000 -1453.88205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 694800 1389.60000 -3791.09257 2038.00482 -5829.09739 298.69541 DYNA PROP> 21.54226 -3765.96466 2098.15747 25.12791 2180.82308 DYNA INTERN> 678.25430 918.02501 0.00000 395.26558 314.48516 DYNA EXTERN> -1883.49065 -3737.46548 0.00000 -2514.17131 0.00000 DYNA PRESS> 0.00000 -1453.88205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694800 UPDECI: Nonbond update at step 694820 UPDECI: Nonbond update at step 694840 UPDECI: Nonbond update at step 694860 UPDECI: Nonbond update at step 694880 DYNA> 694900 1389.80000 -3794.88647 2069.06356 -5863.95003 303.24746 DYNA PROP> 21.14685 -3773.42212 2126.76613 21.46434 1970.34469 DYNA INTERN> 653.89718 927.35892 0.00000 384.40738 303.56149 DYNA EXTERN> -1873.95874 -3730.43853 0.00000 -2528.77773 0.00000 DYNA PRESS> 0.00000 -1313.56313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 694900 UPDECI: Nonbond update at step 694920 UPDECI: Nonbond update at step 694940 UPDECI: Nonbond update at step 694960 UPDECI: Nonbond update at step 694980 DYNA> 695000 1390.00000 -3793.72005 2059.51947 -5853.23952 301.84865 DYNA PROP> 21.23898 -3773.23879 2117.64172 20.48126 1581.43373 DYNA INTERN> 665.87624 935.44265 0.00000 381.91469 290.08795 DYNA EXTERN> -1868.50443 -3732.67181 0.00000 -2525.38481 0.00000 DYNA PRESS> 0.00000 -1054.28916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1390.00000 -3793.14453 2040.35371 -5833.49825 299.03967 AVER PROP> 21.33311 -3773.51985 2099.22416 19.62468 2060.04880 AVER INTERN> 672.14315 937.81321 0.00000 384.61523 294.66312 AVER EXTERN> -1862.68311 -3730.47894 0.00000 -2529.57090 0.00000 AVER PRESS> 0.00000 -1373.36587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1390.00000 1.23099 24.21861 24.66724 3.54954 FLUC PROP> 0.18851 0.92524 23.77669 1.03009 762.04228 FLUC INTERN> 17.77789 19.74525 0.00000 11.66392 11.58257 FLUC EXTERN> 29.45103 17.66474 0.00000 14.90717 0.00000 FLUC PRESS> 0.00000 508.02818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.44951672E-03 2.44951672E-03 E AT STEP 0 : -3774.7458 -3774.7458 CORR. COEFFICIENT : 0.76425124 0.76425124 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 695000 1390.00000 -3793.72005 2059.51947 -5853.23952 301.84865 DYNA PROP> 21.23898 -3773.21050 2117.64172 20.50955 1581.43373 DYNA INTERN> 665.87624 935.44265 0.00000 381.91469 290.08795 DYNA EXTERN> -1868.50443 -3732.67181 0.00000 -2525.38481 0.00000 DYNA PRESS> 0.00000 -1054.28916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695000 UPDECI: Nonbond update at step 695020 UPDECI: Nonbond update at step 695040 UPDECI: Nonbond update at step 695060 UPDECI: Nonbond update at step 695080 DYNA> 695100 1390.20000 -3793.72461 2056.28386 -5850.00847 301.37443 DYNA PROP> 21.35535 -3773.14408 2113.87224 20.58053 2765.37659 DYNA INTERN> 689.29792 896.14809 0.00000 392.20909 315.08297 DYNA EXTERN> -1856.29390 -3755.05296 0.00000 -2531.39968 0.00000 DYNA PRESS> 0.00000 -1843.58439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695100 UPDECI: Nonbond update at step 695120 UPDECI: Nonbond update at step 695140 UPDECI: Nonbond update at step 695160 UPDECI: Nonbond update at step 695180 DYNA> 695200 1390.40000 -3791.93886 2023.52641 -5815.46526 296.57341 DYNA PROP> 21.47811 -3772.99751 2082.85305 18.94135 2243.99516 DYNA INTERN> 680.33062 937.74124 0.00000 375.55954 307.20007 DYNA EXTERN> -1866.54997 -3714.90609 0.00000 -2534.84067 0.00000 DYNA PRESS> 0.00000 -1495.99677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 695200 1390.40000 -3791.93886 2023.52641 -5815.46526 296.57341 DYNA PROP> 21.47811 -3769.46914 2082.85305 22.46972 2243.99516 DYNA INTERN> 680.33062 937.74124 0.00000 375.55954 307.20007 DYNA EXTERN> -1866.54997 -3714.90609 0.00000 -2534.84067 0.00000 DYNA PRESS> 0.00000 -1495.99677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695200 UPDECI: Nonbond update at step 695220 UPDECI: Nonbond update at step 695240 UPDECI: Nonbond update at step 695260 UPDECI: Nonbond update at step 695280 DYNA> 695300 1390.60000 -3792.69765 2064.92755 -5857.62521 302.64127 DYNA PROP> 21.32536 -3772.91783 2123.77126 19.77982 2649.02616 DYNA INTERN> 679.30741 940.52715 0.00000 382.13265 285.32471 DYNA EXTERN> -1851.71327 -3750.90836 0.00000 -2542.29549 0.00000 DYNA PRESS> 0.00000 -1766.01744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695300 UPDECI: Nonbond update at step 695320 UPDECI: Nonbond update at step 695340 UPDECI: Nonbond update at step 695360 UPDECI: Nonbond update at step 695380 DYNA> 695400 1390.80000 -3793.29343 2022.42338 -5815.71681 296.41175 DYNA PROP> 21.43351 -3773.92703 2081.60275 19.36639 3347.80527 DYNA INTERN> 700.13314 935.62713 0.00000 366.08479 285.81648 DYNA EXTERN> -1846.24512 -3700.97798 0.00000 -2556.15525 0.00000 DYNA PRESS> 0.00000 -2231.87018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 695400 1390.80000 -3793.29343 2022.42338 -5815.71681 296.41175 DYNA PROP> 21.43351 -3768.68646 2081.60275 24.60696 3347.80527 DYNA INTERN> 700.13314 935.62713 0.00000 366.08479 285.81648 DYNA EXTERN> -1846.24512 -3700.97798 0.00000 -2556.15525 0.00000 DYNA PRESS> 0.00000 -2231.87018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695400 UPDECI: Nonbond update at step 695420 UPDECI: Nonbond update at step 695440 UPDECI: Nonbond update at step 695460 UPDECI: Nonbond update at step 695480 DYNA> 695500 1391.00000 -3793.14600 2033.47975 -5826.62575 298.03220 DYNA PROP> 21.06544 -3772.96390 2091.38148 20.18210 1919.24106 DYNA INTERN> 666.02791 936.92222 0.00000 407.39896 293.44851 DYNA EXTERN> -1839.60153 -3741.06697 0.00000 -2549.75483 0.00000 DYNA PRESS> 0.00000 -1279.49404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695500 UPDECI: Nonbond update at step 695520 UPDECI: Nonbond update at step 695540 UPDECI: Nonbond update at step 695560 UPDECI: Nonbond update at step 695580 DYNA> 695600 1391.20000 -3791.15595 2050.68894 -5841.84489 300.55442 DYNA PROP> 21.44775 -3773.05136 2110.17001 18.10459 2635.54340 DYNA INTERN> 678.29583 969.09913 0.00000 370.84737 284.77835 DYNA EXTERN> -1882.92026 -3711.21409 0.00000 -2550.73123 0.00000 DYNA PRESS> 0.00000 -1757.02893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 695600 1391.20000 -3791.15595 2050.68894 -5841.84489 300.55442 DYNA PROP> 21.44775 -3771.71869 2110.17001 19.43726 2635.54340 DYNA INTERN> 678.29583 969.09913 0.00000 370.84737 284.77835 DYNA EXTERN> -1882.92026 -3711.21409 0.00000 -2550.73123 0.00000 DYNA PRESS> 0.00000 -1757.02893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695600 UPDECI: Nonbond update at step 695620 UPDECI: Nonbond update at step 695640 UPDECI: Nonbond update at step 695660 UPDECI: Nonbond update at step 695680 DYNA> 695700 1391.40000 -3791.13147 2028.83503 -5819.96650 297.35146 DYNA PROP> 21.05063 -3770.54669 2085.88246 20.58478 2613.70513 DYNA INTERN> 652.28587 977.78306 0.00000 398.15169 298.82623 DYNA EXTERN> -1861.88051 -3771.82939 0.00000 -2513.30347 0.00000 DYNA PRESS> 0.00000 -1742.47009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695700 UPDECI: Nonbond update at step 695720 UPDECI: Nonbond update at step 695740 UPDECI: Nonbond update at step 695760 UPDECI: Nonbond update at step 695780 DYNA> 695800 1391.60000 -3788.72427 2017.10759 -5805.83186 295.63265 DYNA PROP> 21.03567 -3770.06522 2075.54455 18.65906 2844.42363 DYNA INTERN> 665.68356 936.04848 0.00000 400.45689 305.25483 DYNA EXTERN> -1898.87750 -3700.91349 0.00000 -2513.48461 0.00000 DYNA PRESS> 0.00000 -1896.28242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 695800 1391.60000 -3788.72427 2017.10759 -5805.83186 295.63265 DYNA PROP> 21.03567 -3771.19699 2075.54455 17.52728 2844.42363 DYNA INTERN> 665.68356 936.04848 0.00000 400.45689 305.25483 DYNA EXTERN> -1898.87750 -3700.91349 0.00000 -2513.48461 0.00000 DYNA PRESS> 0.00000 -1896.28242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695800 UPDECI: Nonbond update at step 695820 UPDECI: Nonbond update at step 695840 UPDECI: Nonbond update at step 695860 UPDECI: Nonbond update at step 695880 DYNA> 695900 1391.80000 -3789.73205 2010.10273 -5799.83478 294.60600 DYNA PROP> 21.05445 -3769.64821 2067.49901 20.08385 1842.76330 DYNA INTERN> 644.95377 982.75780 0.00000 379.97434 309.86923 DYNA EXTERN> -1859.42965 -3755.81560 0.00000 -2502.14468 0.00000 DYNA PRESS> 0.00000 -1228.50887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 695900 UPDECI: Nonbond update at step 695920 UPDECI: Nonbond update at step 695940 UPDECI: Nonbond update at step 695960 UPDECI: Nonbond update at step 695980 DYNA> 696000 1392.00000 -3788.66007 2061.00494 -5849.66501 302.06637 DYNA PROP> 21.22935 -3769.46012 2119.50044 19.19995 1790.51620 DYNA INTERN> 657.28487 938.03898 0.00000 417.97967 273.40253 DYNA EXTERN> -1873.01861 -3773.18293 0.00000 -2490.16953 0.00000 DYNA PRESS> 0.00000 -1193.67747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1392.00000 -3791.60601 2033.92702 -5825.53303 298.09775 AVER PROP> 21.26023 -3772.12189 2092.38704 19.48412 2173.69972 AVER INTERN> 667.80362 942.86117 0.00000 385.43328 300.15611 AVER EXTERN> -1860.13136 -3732.92288 0.00000 -2528.73298 0.00000 AVER PRESS> 0.00000 -1449.13315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1392.00000 1.96794 23.94680 24.76482 3.50971 FLUC PROP> 0.21977 1.56778 23.37574 1.16743 678.80477 FLUC INTERN> 17.66314 21.13253 0.00000 15.21996 11.56569 FLUC EXTERN> 20.60041 22.60942 0.00000 19.10343 0.00000 FLUC PRESS> 0.00000 452.53651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.58490429E-03 4.58490429E-03 E AT STEP 0 : -3774.4166 -3774.4166 CORR. COEFFICIENT : 0.84421927 0.84421927 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 696000 1392.00000 -3788.66007 2061.00494 -5849.66501 302.06637 DYNA PROP> 21.22935 -3770.24372 2119.50044 18.41636 1790.51620 DYNA INTERN> 657.28487 938.03898 0.00000 417.97967 273.40253 DYNA EXTERN> -1873.01861 -3773.18293 0.00000 -2490.16953 0.00000 DYNA PRESS> 0.00000 -1193.67747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696000 UPDECI: Nonbond update at step 696020 UPDECI: Nonbond update at step 696040 UPDECI: Nonbond update at step 696060 UPDECI: Nonbond update at step 696080 DYNA> 696100 1392.20000 -3788.23791 2042.53025 -5830.76817 299.35867 DYNA PROP> 21.20181 -3768.48966 2101.27167 19.74825 2234.61383 DYNA INTERN> 640.59011 984.43193 0.00000 392.86665 287.66818 DYNA EXTERN> -1870.50155 -3767.29750 0.00000 -2498.52599 0.00000 DYNA PRESS> 0.00000 -1489.74255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696100 UPDECI: Nonbond update at step 696120 UPDECI: Nonbond update at step 696140 UPDECI: Nonbond update at step 696160 UPDECI: Nonbond update at step 696180 DYNA> 696200 1392.40000 -3789.79667 2080.53855 -5870.33522 304.92926 DYNA PROP> 20.95276 -3768.41578 2137.91846 21.38089 973.98597 DYNA INTERN> 631.25919 962.14683 0.00000 372.45398 293.26954 DYNA EXTERN> -1891.37864 -3743.51352 0.00000 -2494.57261 0.00000 DYNA PRESS> 0.00000 -649.32398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 696200 1392.40000 -3789.79667 2080.53855 -5870.33522 304.92926 DYNA PROP> 20.95276 -3771.36432 2137.91846 18.43236 973.98597 DYNA INTERN> 631.25919 962.14683 0.00000 372.45398 293.26954 DYNA EXTERN> -1891.37864 -3743.51352 0.00000 -2494.57261 0.00000 DYNA PRESS> 0.00000 -649.32398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696200 UPDECI: Nonbond update at step 696220 UPDECI: Nonbond update at step 696240 UPDECI: Nonbond update at step 696260 UPDECI: Nonbond update at step 696280 DYNA> 696300 1392.60000 -3787.58438 2035.36800 -5822.95238 298.30895 DYNA PROP> 21.39068 -3768.65589 2094.27396 18.92849 2631.18172 DYNA INTERN> 661.83988 941.03883 0.00000 393.37105 306.34172 DYNA EXTERN> -1882.41589 -3741.09204 0.00000 -2502.03592 0.00000 DYNA PRESS> 0.00000 -1754.12115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696300 UPDECI: Nonbond update at step 696320 UPDECI: Nonbond update at step 696340 UPDECI: Nonbond update at step 696360 UPDECI: Nonbond update at step 696380 DYNA> 696400 1392.80000 -3788.21319 2052.63934 -5840.85253 300.84028 DYNA PROP> 21.26166 -3768.67881 2111.34531 19.53438 2956.72400 DYNA INTERN> 656.04259 951.87213 0.00000 386.39539 293.70343 DYNA EXTERN> -1889.40380 -3722.83865 0.00000 -2516.62362 0.00000 DYNA PRESS> 0.00000 -1971.14933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 696400 1392.80000 -3788.21319 2052.63934 -5840.85253 300.84028 DYNA PROP> 21.26166 -3764.90360 2111.34531 23.30959 2956.72400 DYNA INTERN> 656.04259 951.87213 0.00000 386.39539 293.70343 DYNA EXTERN> -1889.40380 -3722.83865 0.00000 -2516.62362 0.00000 DYNA PRESS> 0.00000 -1971.14933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696400 UPDECI: Nonbond update at step 696420 UPDECI: Nonbond update at step 696440 UPDECI: Nonbond update at step 696460 UPDECI: Nonbond update at step 696480 DYNA> 696500 1393.00000 -3787.83132 1991.97320 -5779.80451 291.94889 DYNA PROP> 21.31445 -3769.65778 2051.52935 18.17354 1922.23228 DYNA INTERN> 681.46664 966.00941 0.00000 403.46404 311.78357 DYNA EXTERN> -1882.27575 -3729.48325 0.00000 -2530.76917 0.00000 DYNA PRESS> 0.00000 -1281.48819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696500 UPDECI: Nonbond update at step 696520 UPDECI: Nonbond update at step 696540 UPDECI: Nonbond update at step 696560 UPDECI: Nonbond update at step 696580 DYNA> 696600 1393.20000 -3791.37623 2034.47559 -5825.85181 298.17815 DYNA PROP> 21.23454 -3770.06998 2092.04939 21.30625 2064.40857 DYNA INTERN> 661.04451 945.75666 0.00000 388.51487 325.18939 DYNA EXTERN> -1862.64539 -3749.80851 0.00000 -2533.90334 0.00000 DYNA PRESS> 0.00000 -1376.27238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 696600 1393.20000 -3791.37623 2034.47559 -5825.85181 298.17815 DYNA PROP> 21.23454 -3776.93191 2092.04939 14.44431 2064.40857 DYNA INTERN> 661.04451 945.75666 0.00000 388.51487 325.18939 DYNA EXTERN> -1862.64539 -3749.80851 0.00000 -2533.90334 0.00000 DYNA PRESS> 0.00000 -1376.27238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696600 UPDECI: Nonbond update at step 696620 UPDECI: Nonbond update at step 696640 UPDECI: Nonbond update at step 696660 UPDECI: Nonbond update at step 696680 DYNA> 696700 1393.40000 -3789.75775 2004.82523 -5794.58297 293.83252 DYNA PROP> 21.68526 -3771.42550 2064.98512 18.33224 1669.53302 DYNA INTERN> 703.42362 909.68539 0.00000 392.75774 308.10879 DYNA EXTERN> -1854.93399 -3714.78736 0.00000 -2538.83716 0.00000 DYNA PRESS> 0.00000 -1113.02201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696700 UPDECI: Nonbond update at step 696720 UPDECI: Nonbond update at step 696740 UPDECI: Nonbond update at step 696760 UPDECI: Nonbond update at step 696780 DYNA> 696800 1393.60000 -3791.09467 2086.78829 -5877.88296 305.84524 DYNA PROP> 21.10156 -3770.33576 2144.46472 20.75891 2234.69067 DYNA INTERN> 662.33574 939.31306 0.00000 386.37769 294.82730 DYNA EXTERN> -1882.10871 -3752.04496 0.00000 -2526.58308 0.00000 DYNA PRESS> 0.00000 -1489.79378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 696800 1393.60000 -3791.09467 2086.78829 -5877.88296 305.84524 DYNA PROP> 21.10156 -3777.06408 2144.46472 14.03059 2234.69067 DYNA INTERN> 662.33574 939.31306 0.00000 386.37769 294.82730 DYNA EXTERN> -1882.10871 -3752.04496 0.00000 -2526.58308 0.00000 DYNA PRESS> 0.00000 -1489.79378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696800 UPDECI: Nonbond update at step 696820 UPDECI: Nonbond update at step 696840 UPDECI: Nonbond update at step 696860 UPDECI: Nonbond update at step 696880 DYNA> 696900 1393.80000 -3789.66274 2055.42528 -5845.08802 301.24859 DYNA PROP> 21.21031 -3769.70107 2113.50993 19.96167 712.52106 DYNA INTERN> 633.76732 939.59840 0.00000 375.40989 288.89913 DYNA EXTERN> -1842.42300 -3724.58532 0.00000 -2515.75445 0.00000 DYNA PRESS> 0.00000 -475.01404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 696900 UPDECI: Nonbond update at step 696920 UPDECI: Nonbond update at step 696940 UPDECI: Nonbond update at step 696960 UPDECI: Nonbond update at step 696980 DYNA> 697000 1394.00000 -3789.77898 2032.86655 -5822.64553 297.94233 DYNA PROP> 21.08803 -3770.15864 2090.98145 19.62034 2002.27148 DYNA INTERN> 653.51806 939.51480 0.00000 388.14483 297.41967 DYNA EXTERN> -1853.54316 -3712.45485 0.00000 -2535.24488 0.00000 DYNA PRESS> 0.00000 -1334.84765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1394.00000 -3789.06105 2035.95019 -5825.01124 298.39427 AVER PROP> 21.31444 -3769.50408 2094.62153 19.55697 1994.75120 AVER INTERN> 669.80184 940.32287 0.00000 385.84305 300.55145 AVER EXTERN> -1876.51772 -3727.51090 0.00000 -2517.50182 0.00000 AVER PRESS> 0.00000 -1329.83413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1394.00000 1.37828 24.86895 25.54114 3.64486 FLUC PROP> 0.21995 0.90464 24.29619 1.11308 817.42961 FLUC INTERN> 18.55471 20.91262 0.00000 10.20704 12.67241 FLUC EXTERN> 16.89464 20.14800 0.00000 16.24740 0.00000 FLUC PRESS> 0.00000 544.95307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.28439979E-03 -2.28439979E-03 E AT STEP 0 : -3768.3607 -3768.3607 CORR. COEFFICIENT : -0.72896346 -0.72896346 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 697000 1394.00000 -3789.77898 2032.86655 -5822.64553 297.94233 DYNA PROP> 21.08803 -3773.41999 2090.98145 16.35898 2002.27148 DYNA INTERN> 653.51806 939.51480 0.00000 388.14483 297.41967 DYNA EXTERN> -1853.54316 -3712.45485 0.00000 -2535.24488 0.00000 DYNA PRESS> 0.00000 -1334.84765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697000 UPDECI: Nonbond update at step 697020 UPDECI: Nonbond update at step 697040 UPDECI: Nonbond update at step 697060 UPDECI: Nonbond update at step 697080 DYNA> 697100 1394.20000 -3790.31411 2082.19241 -5872.50652 305.17166 DYNA PROP> 21.04208 -3770.07329 2139.20787 20.24082 2200.71052 DYNA INTERN> 665.10948 938.09486 0.00000 359.08288 281.59067 DYNA EXTERN> -1861.01532 -3711.32732 0.00000 -2544.04177 0.00000 DYNA PRESS> 0.00000 -1467.14035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697100 UPDECI: Nonbond update at step 697120 UPDECI: Nonbond update at step 697140 UPDECI: Nonbond update at step 697160 UPDECI: Nonbond update at step 697180 DYNA> 697200 1394.40000 -3791.12943 2024.14441 -5815.27384 296.66399 DYNA PROP> 21.00449 -3770.74129 2081.52818 20.38814 1152.41945 DYNA INTERN> 638.01237 959.15570 0.00000 386.80089 305.71106 DYNA EXTERN> -1856.06517 -3700.91244 0.00000 -2547.97624 0.00000 DYNA PRESS> 0.00000 -768.27963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 697200 1394.40000 -3791.12943 2024.14441 -5815.27384 296.66399 DYNA PROP> 21.00449 -3772.66123 2081.52818 18.46820 1152.41945 DYNA INTERN> 638.01237 959.15570 0.00000 386.80089 305.71106 DYNA EXTERN> -1856.06517 -3700.91244 0.00000 -2547.97624 0.00000 DYNA PRESS> 0.00000 -768.27963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697200 UPDECI: Nonbond update at step 697220 UPDECI: Nonbond update at step 697240 UPDECI: Nonbond update at step 697260 UPDECI: Nonbond update at step 697280 DYNA> 697300 1394.60000 -3790.57689 2032.61314 -5823.19003 297.90519 DYNA PROP> 20.92750 -3770.34187 2089.43757 20.23502 1147.88301 DYNA INTERN> 639.16844 936.98157 0.00000 380.47880 296.55138 DYNA EXTERN> -1844.91392 -3685.13632 0.00000 -2546.31998 0.00000 DYNA PRESS> 0.00000 -765.25534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697300 UPDECI: Nonbond update at step 697320 UPDECI: Nonbond update at step 697340 UPDECI: Nonbond update at step 697360 UPDECI: Nonbond update at step 697380 DYNA> 697400 1394.80000 -3788.08254 2036.28520 -5824.36774 298.44337 DYNA PROP> 21.36400 -3769.09306 2094.87880 18.98947 3186.60319 DYNA INTERN> 680.89087 932.78884 0.00000 382.59351 321.36025 DYNA EXTERN> -1898.50335 -3707.67543 0.00000 -2535.82243 0.00000 DYNA PRESS> 0.00000 -2124.40212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 697400 1394.80000 -3788.08254 2036.28520 -5824.36774 298.44337 DYNA PROP> 21.36400 -3767.67172 2094.87880 20.41082 3186.60319 DYNA INTERN> 680.89087 932.78884 0.00000 382.59351 321.36025 DYNA EXTERN> -1898.50335 -3707.67543 0.00000 -2535.82243 0.00000 DYNA PRESS> 0.00000 -2124.40212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697400 UPDECI: Nonbond update at step 697420 UPDECI: Nonbond update at step 697440 UPDECI: Nonbond update at step 697460 UPDECI: Nonbond update at step 697480 DYNA> 697500 1395.00000 -3788.21770 2072.51104 -5860.72874 303.75273 DYNA PROP> 21.15854 -3768.70070 2130.21725 19.51700 2646.09199 DYNA INTERN> 684.85524 927.48727 0.00000 367.20095 303.23627 DYNA EXTERN> -1896.85136 -3724.70685 0.00000 -2521.95025 0.00000 DYNA PRESS> 0.00000 -1764.06133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697500 UPDECI: Nonbond update at step 697520 UPDECI: Nonbond update at step 697540 UPDECI: Nonbond update at step 697560 UPDECI: Nonbond update at step 697580 DYNA> 697600 1395.20000 -3788.43168 2025.77399 -5814.20567 296.90282 DYNA PROP> 21.22211 -3769.05120 2083.46460 19.38048 1584.52721 DYNA INTERN> 671.74527 911.48902 0.00000 394.73131 313.26183 DYNA EXTERN> -1863.09011 -3721.53418 0.00000 -2520.80881 0.00000 DYNA PRESS> 0.00000 -1056.35147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 697600 1395.20000 -3788.43168 2025.77399 -5814.20567 296.90282 DYNA PROP> 21.22211 -3770.48879 2083.46460 17.94289 1584.52721 DYNA INTERN> 671.74527 911.48902 0.00000 394.73131 313.26183 DYNA EXTERN> -1863.09011 -3721.53418 0.00000 -2520.80881 0.00000 DYNA PRESS> 0.00000 -1056.35147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697600 UPDECI: Nonbond update at step 697620 UPDECI: Nonbond update at step 697640 UPDECI: Nonbond update at step 697660 UPDECI: Nonbond update at step 697680 DYNA> 697700 1395.40000 -3787.31644 2006.00631 -5793.32275 294.00562 DYNA PROP> 21.18469 -3768.69208 2064.47650 18.62436 1994.77322 DYNA INTERN> 653.58562 958.50281 0.00000 402.75370 316.73870 DYNA EXTERN> -1884.28394 -3727.61373 0.00000 -2513.00591 0.00000 DYNA PRESS> 0.00000 -1329.84881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697700 UPDECI: Nonbond update at step 697720 UPDECI: Nonbond update at step 697740 UPDECI: Nonbond update at step 697760 UPDECI: Nonbond update at step 697780 DYNA> 697800 1395.60000 -3789.11859 2063.10251 -5852.22110 302.37379 DYNA PROP> 20.63671 -3768.03400 2119.22445 21.08460 1859.22029 DYNA INTERN> 625.92346 959.71114 0.00000 397.02139 293.74130 DYNA EXTERN> -1868.89038 -3751.39607 0.00000 -2508.33194 0.00000 DYNA PRESS> 0.00000 -1239.48019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 697800 1395.60000 -3789.11859 2063.10251 -5852.22110 302.37379 DYNA PROP> 20.63671 -3770.32665 2119.22445 18.79195 1859.22029 DYNA INTERN> 625.92346 959.71114 0.00000 397.02139 293.74130 DYNA EXTERN> -1868.89038 -3751.39607 0.00000 -2508.33194 0.00000 DYNA PRESS> 0.00000 -1239.48019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697800 UPDECI: Nonbond update at step 697820 UPDECI: Nonbond update at step 697840 UPDECI: Nonbond update at step 697860 UPDECI: Nonbond update at step 697880 DYNA> 697900 1395.80000 -3789.42310 2098.04912 -5887.47221 307.49566 DYNA PROP> 20.51612 -3768.07621 2153.37124 21.34688 2236.43027 DYNA INTERN> 648.90933 924.76593 0.00000 370.05054 299.16523 DYNA EXTERN> -1896.67931 -3706.65558 0.00000 -2527.02835 0.00000 DYNA PRESS> 0.00000 -1490.95351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 697900 UPDECI: Nonbond update at step 697920 UPDECI: Nonbond update at step 697940 UPDECI: Nonbond update at step 697960 UPDECI: Nonbond update at step 697980 DYNA> 698000 1396.00000 -3788.79788 2050.48261 -5839.28049 300.52418 DYNA PROP> 20.69918 -3768.13180 2106.42641 20.66608 2130.39351 DYNA INTERN> 636.28276 955.74982 0.00000 368.96499 305.50268 DYNA EXTERN> -1873.18203 -3699.34063 0.00000 -2533.25808 0.00000 DYNA PRESS> 0.00000 -1420.26234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1396.00000 -3788.49763 2039.24491 -5827.74254 298.87716 AVER PROP> 21.14442 -3769.22369 2097.06125 19.27394 2101.13136 AVER INTERN> 663.17354 935.29910 0.00000 385.41703 305.72114 AVER EXTERN> -1872.01972 -3714.82994 0.00000 -2530.50370 0.00000 AVER PRESS> 0.00000 -1400.75424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1396.00000 1.41488 23.71134 24.14284 3.47520 FLUC PROP> 0.21803 0.97104 23.08520 1.08334 742.38851 FLUC INTERN> 18.15923 20.56066 0.00000 14.42916 11.96546 FLUC EXTERN> 19.90198 22.32724 0.00000 14.90817 0.00000 FLUC PRESS> 0.00000 494.92567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.06307594E-03 3.06307594E-03 E AT STEP 0 : -3770.7568 -3770.7568 CORR. COEFFICIENT : 0.91060710 0.91060710 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 698000 1396.00000 -3788.79788 2050.48261 -5839.28049 300.52418 DYNA PROP> 20.69918 -3768.86989 2106.42641 19.92798 2130.39351 DYNA INTERN> 636.28276 955.74982 0.00000 368.96499 305.50268 DYNA EXTERN> -1873.18203 -3699.34063 0.00000 -2533.25808 0.00000 DYNA PRESS> 0.00000 -1420.26234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698000 UPDECI: Nonbond update at step 698020 UPDECI: Nonbond update at step 698040 UPDECI: Nonbond update at step 698060 UPDECI: Nonbond update at step 698080 DYNA> 698100 1396.20000 -3789.56817 2052.36273 -5841.93090 300.79974 DYNA PROP> 20.72785 -3768.08493 2108.07536 21.48324 1296.18704 DYNA INTERN> 651.78443 952.12031 0.00000 393.77817 304.72706 DYNA EXTERN> -1872.45524 -3736.39950 0.00000 -2535.48612 0.00000 DYNA PRESS> 0.00000 -864.12469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698100 UPDECI: Nonbond update at step 698120 UPDECI: Nonbond update at step 698140 UPDECI: Nonbond update at step 698160 UPDECI: Nonbond update at step 698180 DYNA> 698200 1396.40000 -3789.49883 2066.70092 -5856.19976 302.90118 DYNA PROP> 20.93134 -3769.36437 2123.86785 20.13447 2464.90540 DYNA INTERN> 655.85911 891.52965 0.00000 399.94880 312.40405 DYNA EXTERN> -1851.83927 -3725.55214 0.00000 -2538.54996 0.00000 DYNA PRESS> 0.00000 -1643.27027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 698200 1396.40000 -3789.49883 2066.70092 -5856.19976 302.90118 DYNA PROP> 20.93134 -3766.10930 2123.86785 23.38953 2464.90540 DYNA INTERN> 655.85911 891.52965 0.00000 399.94880 312.40405 DYNA EXTERN> -1851.83927 -3725.55214 0.00000 -2538.54996 0.00000 DYNA PRESS> 0.00000 -1643.27027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698200 UPDECI: Nonbond update at step 698220 UPDECI: Nonbond update at step 698240 UPDECI: Nonbond update at step 698260 UPDECI: Nonbond update at step 698280 DYNA> 698300 1396.60000 -3788.17872 1994.82006 -5782.99877 292.36613 DYNA PROP> 21.55414 -3770.24627 2054.16401 17.93245 3255.39969 DYNA INTERN> 712.81321 922.27310 0.00000 376.92344 320.87355 DYNA EXTERN> -1883.10433 -3688.12766 0.00000 -2544.65008 0.00000 DYNA PRESS> 0.00000 -2170.26646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698300 UPDECI: Nonbond update at step 698320 UPDECI: Nonbond update at step 698340 UPDECI: Nonbond update at step 698360 UPDECI: Nonbond update at step 698380 DYNA> 698400 1396.80000 -3791.83995 2081.89723 -5873.73718 305.12839 DYNA PROP> 20.78439 -3769.75944 2138.13203 22.08051 1265.40468 DYNA INTERN> 639.60641 915.56679 0.00000 366.84317 296.50706 DYNA EXTERN> -1821.21709 -3728.77108 0.00000 -2542.27245 0.00000 DYNA PRESS> 0.00000 -843.60312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 698400 1396.80000 -3791.83995 2081.89723 -5873.73718 305.12839 DYNA PROP> 20.78439 -3779.77983 2138.13203 12.06012 1265.40468 DYNA INTERN> 639.60641 915.56679 0.00000 366.84317 296.50706 DYNA EXTERN> -1821.21709 -3728.77108 0.00000 -2542.27245 0.00000 DYNA PRESS> 0.00000 -843.60312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698400 UPDECI: Nonbond update at step 698420 UPDECI: Nonbond update at step 698440 UPDECI: Nonbond update at step 698460 UPDECI: Nonbond update at step 698480 DYNA> 698500 1397.00000 -3791.41226 2063.79021 -5855.20248 302.47458 DYNA PROP> 20.81088 -3769.57928 2119.98096 21.83299 2484.05686 DYNA INTERN> 677.33153 918.27970 0.00000 359.18100 289.00421 DYNA EXTERN> -1851.47479 -3705.43116 0.00000 -2542.09298 0.00000 DYNA PRESS> 0.00000 -1656.03791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698500 UPDECI: Nonbond update at step 698520 UPDECI: Nonbond update at step 698540 UPDECI: Nonbond update at step 698560 UPDECI: Nonbond update at step 698580 DYNA> 698600 1397.20000 -3789.91576 2040.48953 -5830.40529 299.05957 DYNA PROP> 21.37243 -3769.92290 2099.36792 19.99286 1766.30435 DYNA INTERN> 675.43767 928.04086 0.00000 362.37321 313.79324 DYNA EXTERN> -1842.26289 -3732.15431 0.00000 -2535.63306 0.00000 DYNA PRESS> 0.00000 -1177.53623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 698600 1397.20000 -3789.91576 2040.48953 -5830.40529 299.05957 DYNA PROP> 21.37243 -3762.48996 2099.36792 27.42580 1766.30435 DYNA INTERN> 675.43767 928.04086 0.00000 362.37321 313.79324 DYNA EXTERN> -1842.26289 -3732.15431 0.00000 -2535.63306 0.00000 DYNA PRESS> 0.00000 -1177.53623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698600 UPDECI: Nonbond update at step 698620 UPDECI: Nonbond update at step 698640 UPDECI: Nonbond update at step 698660 UPDECI: Nonbond update at step 698680 DYNA> 698700 1397.40000 -3789.61314 2021.88995 -5811.50309 296.33357 DYNA PROP> 21.29836 -3769.57565 2080.30991 20.03749 1373.56493 DYNA INTERN> 669.33474 949.16609 0.00000 382.29049 302.28967 DYNA EXTERN> -1875.00396 -3700.23769 0.00000 -2539.34242 0.00000 DYNA PRESS> 0.00000 -915.70995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698700 UPDECI: Nonbond update at step 698720 UPDECI: Nonbond update at step 698740 UPDECI: Nonbond update at step 698760 UPDECI: Nonbond update at step 698780 DYNA> 698800 1397.60000 -3786.30747 2016.05300 -5802.36047 295.47809 DYNA PROP> 21.47791 -3769.62030 2076.88654 16.68716 2356.76391 DYNA INTERN> 662.11679 954.95620 0.00000 388.59437 306.81323 DYNA EXTERN> -1834.50385 -3746.57955 0.00000 -2533.75767 0.00000 DYNA PRESS> 0.00000 -1571.17594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 698800 1397.60000 -3786.30747 2016.05300 -5802.36047 295.47809 DYNA PROP> 21.47791 -3767.63222 2076.88654 18.67524 2356.76391 DYNA INTERN> 662.11679 954.95620 0.00000 388.59437 306.81323 DYNA EXTERN> -1834.50385 -3746.57955 0.00000 -2533.75767 0.00000 DYNA PRESS> 0.00000 -1571.17594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698800 UPDECI: Nonbond update at step 698820 UPDECI: Nonbond update at step 698840 UPDECI: Nonbond update at step 698860 UPDECI: Nonbond update at step 698880 DYNA> 698900 1397.80000 -3788.87716 2011.55854 -5800.43570 294.81937 DYNA PROP> 21.27948 -3770.06580 2070.85771 18.81136 3223.24422 DYNA INTERN> 665.40049 947.13514 0.00000 387.31595 304.96534 DYNA EXTERN> -1843.07546 -3732.15144 0.00000 -2530.02571 0.00000 DYNA PRESS> 0.00000 -2148.82948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 698900 UPDECI: Nonbond update at step 698920 UPDECI: Nonbond update at step 698940 UPDECI: Nonbond update at step 698960 UPDECI: Nonbond update at step 698980 DYNA> 699000 1398.00000 -3788.08083 1994.76992 -5782.85075 292.35878 DYNA PROP> 21.39817 -3769.64265 2054.35635 18.43818 1672.32248 DYNA INTERN> 693.50014 945.92183 0.00000 407.50797 322.93553 DYNA EXTERN> -1874.88206 -3746.52581 0.00000 -2531.30835 0.00000 DYNA PRESS> 0.00000 -1114.88165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1398.00000 -3788.95132 2034.40475 -5823.35608 298.16777 AVER PROP> 21.22419 -3769.51771 2092.71947 19.43361 2143.45294 AVER INTERN> 668.43792 941.78764 0.00000 381.37548 304.36058 AVER EXTERN> -1855.11617 -3727.15837 0.00000 -2537.04315 0.00000 AVER PRESS> 0.00000 -1428.96863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1398.00000 1.20822 24.18064 24.90920 3.54398 FLUC PROP> 0.23522 0.54358 23.63608 1.12521 691.98882 FLUC INTERN> 18.07175 19.16555 0.00000 15.03610 12.42799 FLUC EXTERN> 17.56273 20.77153 0.00000 5.15306 0.00000 FLUC PRESS> 0.00000 461.32588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.22408853E-04 -9.22408853E-04 E AT STEP 0 : -3769.0560 -3769.0560 CORR. COEFFICIENT : -0.48985541 -0.48985541 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 699000 1398.00000 -3788.08083 1994.76992 -5782.85075 292.35878 DYNA PROP> 21.39817 -3776.45099 2054.35635 11.62984 1672.32248 DYNA INTERN> 693.50014 945.92183 0.00000 407.50797 322.93553 DYNA EXTERN> -1874.88206 -3746.52581 0.00000 -2531.30835 0.00000 DYNA PRESS> 0.00000 -1114.88165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699000 UPDECI: Nonbond update at step 699020 UPDECI: Nonbond update at step 699040 UPDECI: Nonbond update at step 699060 UPDECI: Nonbond update at step 699080 DYNA> 699100 1398.20000 -3788.90229 2067.99932 -5856.90161 303.09148 DYNA PROP> 21.21267 -3769.31039 2126.36893 19.59190 1864.85781 DYNA INTERN> 660.53560 932.07957 0.00000 369.74972 307.78946 DYNA EXTERN> -1889.19662 -3709.27427 0.00000 -2528.58507 0.00000 DYNA PRESS> 0.00000 -1243.23854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699100 UPDECI: Nonbond update at step 699120 UPDECI: Nonbond update at step 699140 UPDECI: Nonbond update at step 699160 UPDECI: Nonbond update at step 699180 DYNA> 699200 1398.40000 -3788.94133 2014.49899 -5803.44032 295.25033 DYNA PROP> 21.31726 -3768.89319 2072.67933 20.04814 1149.89244 DYNA INTERN> 659.44838 952.17192 0.00000 379.26149 298.27809 DYNA EXTERN> -1837.48328 -3723.20270 0.00000 -2531.91423 0.00000 DYNA PRESS> 0.00000 -766.59496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 699200 1398.40000 -3788.94133 2014.49899 -5803.44032 295.25033 DYNA PROP> 21.31726 -3769.10255 2072.67933 19.83878 1149.89244 DYNA INTERN> 659.44838 952.17192 0.00000 379.26149 298.27809 DYNA EXTERN> -1837.48328 -3723.20270 0.00000 -2531.91423 0.00000 DYNA PRESS> 0.00000 -766.59496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699200 UPDECI: Nonbond update at step 699220 UPDECI: Nonbond update at step 699240 UPDECI: Nonbond update at step 699260 UPDECI: Nonbond update at step 699280 DYNA> 699300 1398.60000 -3786.64510 2041.12179 -5827.76688 299.15224 DYNA PROP> 21.69663 -3769.60151 2102.38758 17.04359 2392.66117 DYNA INTERN> 697.75520 924.98972 0.00000 383.68156 291.95296 DYNA EXTERN> -1889.34076 -3700.56697 0.00000 -2536.23860 0.00000 DYNA PRESS> 0.00000 -1595.10745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699300 UPDECI: Nonbond update at step 699320 UPDECI: Nonbond update at step 699340 UPDECI: Nonbond update at step 699360 UPDECI: Nonbond update at step 699380 DYNA> 699400 1398.80000 -3790.28407 2046.95917 -5837.24324 300.00778 DYNA PROP> 20.89929 -3769.27048 2104.45119 21.01359 2610.96664 DYNA INTERN> 647.63415 970.17958 0.00000 383.67615 302.31124 DYNA EXTERN> -1865.78619 -3730.99479 0.00000 -2544.26337 0.00000 DYNA PRESS> 0.00000 -1740.64443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 699400 1398.80000 -3790.28407 2046.95917 -5837.24324 300.00778 DYNA PROP> 20.89929 -3774.66876 2104.45119 15.61531 2610.96664 DYNA INTERN> 647.63415 970.17958 0.00000 383.67615 302.31124 DYNA EXTERN> -1865.78619 -3730.99479 0.00000 -2544.26337 0.00000 DYNA PRESS> 0.00000 -1740.64443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699400 UPDECI: Nonbond update at step 699420 UPDECI: Nonbond update at step 699440 UPDECI: Nonbond update at step 699460 UPDECI: Nonbond update at step 699480 DYNA> 699500 1399.00000 -3786.69705 2039.49244 -5826.18949 298.91344 DYNA PROP> 21.48211 -3768.56504 2099.47183 18.13201 1723.89376 DYNA INTERN> 683.67970 905.28195 0.00000 380.19150 313.54644 DYNA EXTERN> -1862.45874 -3700.39916 0.00000 -2546.03119 0.00000 DYNA PRESS> 0.00000 -1149.26251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699500 UPDECI: Nonbond update at step 699520 UPDECI: Nonbond update at step 699540 UPDECI: Nonbond update at step 699560 UPDECI: Nonbond update at step 699580 DYNA> 699600 1399.20000 -3788.51235 2032.42532 -5820.93768 297.87766 DYNA PROP> 21.21898 -3768.92103 2090.58715 19.59132 2515.96694 DYNA INTERN> 676.20696 915.65909 0.00000 385.90970 321.93317 DYNA EXTERN> -1835.27037 -3733.20183 0.00000 -2552.17439 0.00000 DYNA PRESS> 0.00000 -1677.31129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 699600 1399.20000 -3788.51235 2032.42532 -5820.93768 297.87766 DYNA PROP> 21.21898 -3763.03631 2090.58715 25.47604 2515.96694 DYNA INTERN> 676.20696 915.65909 0.00000 385.90970 321.93317 DYNA EXTERN> -1835.27037 -3733.20183 0.00000 -2552.17439 0.00000 DYNA PRESS> 0.00000 -1677.31129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699600 UPDECI: Nonbond update at step 699620 UPDECI: Nonbond update at step 699640 UPDECI: Nonbond update at step 699660 UPDECI: Nonbond update at step 699680 DYNA> 699700 1399.40000 -3789.32886 2069.53592 -5858.86478 303.31669 DYNA PROP> 20.94611 -3768.48500 2126.65609 20.84386 3815.73492 DYNA INTERN> 650.91021 921.01268 0.00000 393.05398 311.88857 DYNA EXTERN> -1835.05734 -3750.65532 0.00000 -2550.01755 0.00000 DYNA PRESS> 0.00000 -2543.82328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699700 UPDECI: Nonbond update at step 699720 UPDECI: Nonbond update at step 699740 UPDECI: Nonbond update at step 699760 UPDECI: Nonbond update at step 699780 DYNA> 699800 1399.60000 -3787.85584 1999.86370 -5787.71954 293.10534 DYNA PROP> 21.43781 -3769.73681 2059.21837 18.11902 966.47642 DYNA INTERN> 655.67912 973.68460 0.00000 386.59109 337.11079 DYNA EXTERN> -1846.42065 -3733.59643 0.00000 -2560.76804 0.00000 DYNA PRESS> 0.00000 -644.31762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 699800 1399.60000 -3787.85584 1999.86370 -5787.71954 293.10534 DYNA PROP> 21.43781 -3767.11941 2059.21837 20.73643 966.47642 DYNA INTERN> 655.67912 973.68460 0.00000 386.59109 337.11079 DYNA EXTERN> -1846.42065 -3733.59643 0.00000 -2560.76804 0.00000 DYNA PRESS> 0.00000 -644.31762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699800 UPDECI: Nonbond update at step 699820 UPDECI: Nonbond update at step 699840 UPDECI: Nonbond update at step 699860 UPDECI: Nonbond update at step 699880 DYNA> 699900 1399.80000 -3789.44324 2047.38616 -5836.82941 300.07036 DYNA PROP> 21.07001 -3768.80290 2104.67618 20.64035 2473.10021 DYNA INTERN> 687.89596 916.24336 0.00000 404.09507 309.50561 DYNA EXTERN> -1862.20124 -3731.08349 0.00000 -2561.28467 0.00000 DYNA PRESS> 0.00000 -1648.73348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 699900 UPDECI: Nonbond update at step 699920 UPDECI: Nonbond update at step 699940 UPDECI: Nonbond update at step 699960 UPDECI: Nonbond update at step 699980 DYNA> 700000 1400.00000 -3787.83340 2020.53578 -5808.36918 296.13510 DYNA PROP> 21.18825 -3768.31316 2078.82801 19.52024 701.45309 DYNA INTERN> 640.91839 945.70142 0.00000 388.88428 315.67754 DYNA EXTERN> -1818.17807 -3735.79993 0.00000 -2545.57280 0.00000 DYNA PRESS> 0.00000 -467.63539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1400.00000 -3788.51026 2038.61325 -5827.12350 298.78458 AVER PROP> 21.25115 -3769.02084 2097.07110 19.48942 2129.04350 AVER INTERN> 665.88231 938.83593 0.00000 386.99645 306.97399 AVER EXTERN> -1851.87379 -3729.86415 0.00000 -2544.07425 0.00000 AVER PRESS> 0.00000 -1419.36233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1400.00000 1.05427 24.72278 25.31055 3.62344 FLUC PROP> 0.19701 0.41477 24.17573 1.04864 863.53867 FLUC INTERN> 17.12643 20.51172 0.00000 12.68779 11.11384 FLUC EXTERN> 22.55720 17.01530 0.00000 11.60971 0.00000 FLUC PRESS> 0.00000 575.69245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.32338578E-04 4.32338578E-04 E AT STEP 0 : -3769.2372 -3769.2372 CORR. COEFFICIENT : 0.30090581 0.30090581 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 700000 1400.00000 -3787.83340 2020.53578 -5808.36918 296.13510 DYNA PROP> 21.18825 -3767.26750 2078.82801 20.56591 701.45309 DYNA INTERN> 640.91839 945.70142 0.00000 388.88428 315.67754 DYNA EXTERN> -1818.17807 -3735.79993 0.00000 -2545.57280 0.00000 DYNA PRESS> 0.00000 -467.63539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700000 UPDECI: Nonbond update at step 700020 UPDECI: Nonbond update at step 700040 UPDECI: Nonbond update at step 700060 UPDECI: Nonbond update at step 700080 DYNA> 700100 1400.20000 -3788.76558 2088.04671 -5876.81229 306.02968 DYNA PROP> 20.92801 -3767.78167 2144.77699 20.98391 1220.64229 DYNA INTERN> 653.77332 930.18019 0.00000 366.25212 303.58855 DYNA EXTERN> -1853.83129 -3726.92319 0.00000 -2549.85200 0.00000 DYNA PRESS> 0.00000 -813.76153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700100 UPDECI: Nonbond update at step 700120 UPDECI: Nonbond update at step 700140 UPDECI: Nonbond update at step 700160 UPDECI: Nonbond update at step 700180 DYNA> 700200 1400.40000 -3786.51172 2017.77352 -5804.28524 295.73025 DYNA PROP> 21.18890 -3768.24946 2076.37867 18.26226 1680.11329 DYNA INTERN> 665.47271 957.77151 0.00000 377.99446 303.17847 DYNA EXTERN> -1868.95943 -3710.10140 0.00000 -2529.64156 0.00000 DYNA PRESS> 0.00000 -1120.07553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 700200 1400.40000 -3786.51172 2017.77352 -5804.28524 295.73025 DYNA PROP> 21.18890 -3774.13422 2076.37867 12.37750 1680.11329 DYNA INTERN> 665.47271 957.77151 0.00000 377.99446 303.17847 DYNA EXTERN> -1868.95943 -3710.10140 0.00000 -2529.64156 0.00000 DYNA PRESS> 0.00000 -1120.07553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700200 UPDECI: Nonbond update at step 700220 UPDECI: Nonbond update at step 700240 UPDECI: Nonbond update at step 700260 UPDECI: Nonbond update at step 700280 DYNA> 700300 1400.60000 -3785.87029 2041.48399 -5827.35427 299.20532 DYNA PROP> 21.28754 -3767.67333 2099.82136 18.19695 1433.05623 DYNA INTERN> 685.18983 942.61551 0.00000 398.98080 296.71133 DYNA EXTERN> -1859.65751 -3761.92573 0.00000 -2529.26850 0.00000 DYNA PRESS> 0.00000 -955.37082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700300 UPDECI: Nonbond update at step 700320 UPDECI: Nonbond update at step 700340 UPDECI: Nonbond update at step 700360 UPDECI: Nonbond update at step 700380 DYNA> 700400 1400.80000 -3785.77223 2006.35095 -5792.12317 294.05613 DYNA PROP> 21.18479 -3768.28185 2064.39916 17.49038 2069.78240 DYNA INTERN> 661.36113 950.71304 0.00000 383.41584 330.52476 DYNA EXTERN> -1879.29280 -3693.06466 0.00000 -2545.78048 0.00000 DYNA PRESS> 0.00000 -1379.85494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 700400 1400.80000 -3785.77223 2006.35095 -5792.12317 294.05613 DYNA PROP> 21.18479 -3755.24995 2064.39916 30.52227 2069.78240 DYNA INTERN> 661.36113 950.71304 0.00000 383.41584 330.52476 DYNA EXTERN> -1879.29280 -3693.06466 0.00000 -2545.78048 0.00000 DYNA PRESS> 0.00000 -1379.85494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700400 UPDECI: Nonbond update at step 700420 UPDECI: Nonbond update at step 700440 UPDECI: Nonbond update at step 700460 UPDECI: Nonbond update at step 700480 DYNA> 700500 1401.00000 -3790.11145 2061.07837 -5851.18982 302.07713 DYNA PROP> 20.35663 -3768.31888 2115.46171 21.79257 950.65474 DYNA INTERN> 617.11856 945.34561 0.00000 386.42941 309.28992 DYNA EXTERN> -1864.63954 -3691.64498 0.00000 -2553.08881 0.00000 DYNA PRESS> 0.00000 -633.76982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700500 UPDECI: Nonbond update at step 700520 UPDECI: Nonbond update at step 700540 UPDECI: Nonbond update at step 700560 UPDECI: Nonbond update at step 700580 DYNA> 700600 1401.20000 -3785.67953 2008.17710 -5793.85663 294.32378 DYNA PROP> 21.06322 -3767.69474 2066.26296 17.98478 1038.18441 DYNA INTERN> 644.11392 947.31813 0.00000 392.07720 330.16428 DYNA EXTERN> -1851.59341 -3718.69141 0.00000 -2537.24534 0.00000 DYNA PRESS> 0.00000 -692.12294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 700600 1401.20000 -3785.67953 2008.17710 -5793.85663 294.32378 DYNA PROP> 21.06322 -3766.07174 2066.26296 19.60779 1038.18441 DYNA INTERN> 644.11392 947.31813 0.00000 392.07720 330.16428 DYNA EXTERN> -1851.59341 -3718.69141 0.00000 -2537.24534 0.00000 DYNA PRESS> 0.00000 -692.12294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700600 UPDECI: Nonbond update at step 700620 UPDECI: Nonbond update at step 700640 UPDECI: Nonbond update at step 700660 UPDECI: Nonbond update at step 700680 DYNA> 700700 1401.40000 -3787.37803 2051.73999 -5839.11802 300.70847 DYNA PROP> 20.80683 -3766.98802 2107.58737 20.39001 2362.30645 DYNA INTERN> 655.59337 940.66417 0.00000 391.22778 298.82858 DYNA EXTERN> -1870.28614 -3728.11269 0.00000 -2527.03308 0.00000 DYNA PRESS> 0.00000 -1574.87097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700700 UPDECI: Nonbond update at step 700720 UPDECI: Nonbond update at step 700740 UPDECI: Nonbond update at step 700760 UPDECI: Nonbond update at step 700780 DYNA> 700800 1401.60000 -3785.90336 2066.27175 -5852.17511 302.83828 DYNA PROP> 21.12824 -3765.87322 2122.56673 20.03014 1479.03079 DYNA INTERN> 667.21454 897.53258 0.00000 388.83511 310.06592 DYNA EXTERN> -1849.35459 -3755.99962 0.00000 -2510.46904 0.00000 DYNA PRESS> 0.00000 -986.02053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 700800 1401.60000 -3785.90336 2066.27175 -5852.17511 302.83828 DYNA PROP> 21.12824 -3765.10290 2122.56673 20.80046 1479.03079 DYNA INTERN> 667.21454 897.53258 0.00000 388.83511 310.06592 DYNA EXTERN> -1849.35459 -3755.99962 0.00000 -2510.46904 0.00000 DYNA PRESS> 0.00000 -986.02053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700800 UPDECI: Nonbond update at step 700820 UPDECI: Nonbond update at step 700840 UPDECI: Nonbond update at step 700860 UPDECI: Nonbond update at step 700880 DYNA> 700900 1401.80000 -3784.40287 2014.88117 -5799.28404 295.30634 DYNA PROP> 21.04941 -3765.93809 2071.97046 18.46478 807.03994 DYNA INTERN> 652.50665 957.28319 0.00000 380.22809 314.27043 DYNA EXTERN> -1861.69384 -3721.36105 0.00000 -2520.51752 0.00000 DYNA PRESS> 0.00000 -538.02663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700900 UPDECI: Nonbond update at step 700920 UPDECI: Nonbond update at step 700940 UPDECI: Nonbond update at step 700960 UPDECI: Nonbond update at step 700980 DYNA> 701000 1402.00000 -3785.14592 2027.72299 -5812.86890 297.18847 DYNA PROP> 21.17818 -3766.55848 2085.35095 18.58744 2690.20572 DYNA INTERN> 672.57870 943.76716 0.00000 376.93992 315.65117 DYNA EXTERN> -1870.33465 -3721.15537 0.00000 -2530.31584 0.00000 DYNA PRESS> 0.00000 -1793.47048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1402.00000 -3786.43546 2034.42762 -5820.86308 298.17112 AVER PROP> 21.04249 -3767.34359 2091.70779 19.09187 2004.91624 AVER INTERN> 658.64803 941.92210 0.00000 388.44272 307.88929 AVER EXTERN> -1860.57190 -3722.37908 0.00000 -2534.81423 0.00000 AVER PRESS> 0.00000 -1336.61083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1402.00000 1.36471 23.59210 24.14406 3.45772 FLUC PROP> 0.23245 0.83166 22.99825 1.15336 851.41836 FLUC INTERN> 18.70378 19.45660 0.00000 11.05060 12.87505 FLUC EXTERN> 18.71626 17.04643 0.00000 12.33856 0.00000 FLUC PRESS> 0.00000 567.61224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07898365E-03 2.07898365E-03 E AT STEP 0 : -3768.3841 -3768.3841 CORR. COEFFICIENT : 0.72162683 0.72162683 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 701000 1402.00000 -3785.14592 2027.72299 -5812.86890 297.18847 DYNA PROP> 21.17818 -3767.33156 2085.35095 17.81436 2690.20572 DYNA INTERN> 672.57870 943.76716 0.00000 376.93992 315.65117 DYNA EXTERN> -1870.33465 -3721.15537 0.00000 -2530.31584 0.00000 DYNA PRESS> 0.00000 -1793.47048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701000 UPDECI: Nonbond update at step 701020 UPDECI: Nonbond update at step 701040 UPDECI: Nonbond update at step 701060 UPDECI: Nonbond update at step 701080 DYNA> 701100 1402.20000 -3785.39366 2036.96863 -5822.36229 298.54354 DYNA PROP> 21.13362 -3767.17784 2094.71992 18.21582 1967.41736 DYNA INTERN> 653.65678 959.47601 0.00000 397.37693 291.85589 DYNA EXTERN> -1851.72420 -3731.21127 0.00000 -2541.79243 0.00000 DYNA PRESS> 0.00000 -1311.61157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701100 UPDECI: Nonbond update at step 701120 UPDECI: Nonbond update at step 701140 UPDECI: Nonbond update at step 701160 UPDECI: Nonbond update at step 701180 DYNA> 701200 1402.40000 -3785.97313 2066.86021 -5852.83334 302.92453 DYNA PROP> 20.96283 -3766.88517 2123.66437 19.08797 1589.75956 DYNA INTERN> 652.16079 939.09856 0.00000 380.64323 304.24413 DYNA EXTERN> -1867.85004 -3713.72792 0.00000 -2547.40209 0.00000 DYNA PRESS> 0.00000 -1059.83971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 701200 1402.40000 -3785.97313 2066.86021 -5852.83334 302.92453 DYNA PROP> 20.96283 -3762.77610 2123.66437 23.19704 1589.75956 DYNA INTERN> 652.16079 939.09856 0.00000 380.64323 304.24413 DYNA EXTERN> -1867.85004 -3713.72792 0.00000 -2547.40209 0.00000 DYNA PRESS> 0.00000 -1059.83971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701200 UPDECI: Nonbond update at step 701220 UPDECI: Nonbond update at step 701240 UPDECI: Nonbond update at step 701260 UPDECI: Nonbond update at step 701280 DYNA> 701300 1402.60000 -3786.25667 2027.75204 -5814.00871 297.19273 DYNA PROP> 21.07395 -3767.27595 2084.55628 18.98072 1289.38844 DYNA INTERN> 640.63843 991.52977 0.00000 380.78297 301.70262 DYNA EXTERN> -1874.57515 -3716.69264 0.00000 -2537.39470 0.00000 DYNA PRESS> 0.00000 -859.59230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701300 UPDECI: Nonbond update at step 701320 UPDECI: Nonbond update at step 701340 UPDECI: Nonbond update at step 701360 UPDECI: Nonbond update at step 701380 DYNA> 701400 1402.80000 -3786.22673 2030.73199 -5816.95871 297.62948 DYNA PROP> 21.05792 -3766.84964 2088.06638 19.37709 2740.27197 DYNA INTERN> 649.62626 956.10143 0.00000 377.47192 282.95520 DYNA EXTERN> -1846.36264 -3703.62411 0.00000 -2533.12677 0.00000 DYNA PRESS> 0.00000 -1826.84798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 701400 1402.80000 -3786.22673 2030.73199 -5816.95871 297.62948 DYNA PROP> 21.05792 -3765.69702 2088.06638 20.52971 2740.27197 DYNA INTERN> 649.62626 956.10143 0.00000 377.47192 282.95520 DYNA EXTERN> -1846.36264 -3703.62411 0.00000 -2533.12677 0.00000 DYNA PRESS> 0.00000 -1826.84798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701400 UPDECI: Nonbond update at step 701420 UPDECI: Nonbond update at step 701440 UPDECI: Nonbond update at step 701460 UPDECI: Nonbond update at step 701480 DYNA> 701500 1403.00000 -3786.87609 2016.73467 -5803.61076 295.57800 DYNA PROP> 20.90027 -3767.28271 2073.10980 19.59338 2246.81880 DYNA INTERN> 666.61675 940.45373 0.00000 398.32660 312.51782 DYNA EXTERN> -1828.15304 -3753.59605 0.00000 -2539.77657 0.00000 DYNA PRESS> 0.00000 -1497.87920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701500 UPDECI: Nonbond update at step 701520 UPDECI: Nonbond update at step 701540 UPDECI: Nonbond update at step 701560 UPDECI: Nonbond update at step 701580 DYNA> 701600 1403.20000 -3783.93678 2038.07123 -5822.00801 298.70514 DYNA PROP> 21.55433 -3767.16781 2097.54441 16.76896 1104.63424 DYNA INTERN> 692.35515 946.30803 0.00000 375.56628 293.83377 DYNA EXTERN> -1840.15673 -3753.43968 0.00000 -2536.47483 0.00000 DYNA PRESS> 0.00000 -736.42283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 701600 1403.20000 -3783.93678 2038.07123 -5822.00801 298.70514 DYNA PROP> 21.55433 -3772.61993 2097.54441 11.31685 1104.63424 DYNA INTERN> 692.35515 946.30803 0.00000 375.56628 293.83377 DYNA EXTERN> -1840.15673 -3753.43968 0.00000 -2536.47483 0.00000 DYNA PRESS> 0.00000 -736.42283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701600 UPDECI: Nonbond update at step 701620 UPDECI: Nonbond update at step 701640 UPDECI: Nonbond update at step 701660 UPDECI: Nonbond update at step 701680 DYNA> 701700 1403.40000 -3785.01571 2053.69345 -5838.70916 300.99477 DYNA PROP> 21.40046 -3766.48888 2112.30143 18.52683 1967.36449 DYNA INTERN> 676.37638 921.49100 0.00000 400.80513 293.64135 DYNA EXTERN> -1848.02771 -3756.34006 0.00000 -2526.65523 0.00000 DYNA PRESS> 0.00000 -1311.57633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701700 UPDECI: Nonbond update at step 701720 UPDECI: Nonbond update at step 701740 UPDECI: Nonbond update at step 701760 UPDECI: Nonbond update at step 701780 DYNA> 701800 1403.60000 -3785.56726 2048.69293 -5834.26019 300.26188 DYNA PROP> 21.02837 -3766.03171 2105.60878 19.53555 1458.07159 DYNA INTERN> 658.98076 963.45685 0.00000 380.46094 291.15088 DYNA EXTERN> -1868.18596 -3730.64349 0.00000 -2529.48017 0.00000 DYNA PRESS> 0.00000 -972.04772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 701800 1403.60000 -3785.56726 2048.69293 -5834.26019 300.26188 DYNA PROP> 21.02837 -3769.79679 2105.60878 15.77047 1458.07159 DYNA INTERN> 658.98076 963.45685 0.00000 380.46094 291.15088 DYNA EXTERN> -1868.18596 -3730.64349 0.00000 -2529.48017 0.00000 DYNA PRESS> 0.00000 -972.04772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701800 UPDECI: Nonbond update at step 701820 UPDECI: Nonbond update at step 701840 UPDECI: Nonbond update at step 701860 UPDECI: Nonbond update at step 701880 DYNA> 701900 1403.80000 -3785.09495 2024.55047 -5809.64543 296.72350 DYNA PROP> 21.18042 -3765.96558 2081.97102 19.12938 2524.47139 DYNA INTERN> 678.08555 950.26949 0.00000 380.77918 293.90939 DYNA EXTERN> -1861.91961 -3707.51513 0.00000 -2543.25429 0.00000 DYNA PRESS> 0.00000 -1682.98092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 701900 UPDECI: Nonbond update at step 701920 UPDECI: Nonbond update at step 701940 UPDECI: Nonbond update at step 701960 UPDECI: Nonbond update at step 701980 DYNA> 702000 1404.00000 -3785.01047 2034.16753 -5819.17800 298.13300 DYNA PROP> 20.98651 -3765.17642 2090.81352 19.83405 466.08526 DYNA INTERN> 622.58724 954.28365 0.00000 364.50138 335.90929 DYNA EXTERN> -1854.97066 -3706.01988 0.00000 -2535.46902 0.00000 DYNA PRESS> 0.00000 -310.72351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1404.00000 -3785.71241 2044.41546 -5830.12786 299.63497 AVER PROP> 21.04817 -3766.63421 2101.64762 19.07820 2122.71676 AVER INTERN> 659.80166 945.25347 0.00000 386.81906 299.96671 AVER EXTERN> -1857.60657 -3726.68875 0.00000 -2537.67345 0.00000 AVER PRESS> 0.00000 -1415.14451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1404.00000 1.19302 25.66722 26.32977 3.76186 FLUC PROP> 0.22520 0.61796 25.07359 1.14417 807.09305 FLUC INTERN> 17.10820 21.17687 0.00000 13.88969 12.45069 FLUC EXTERN> 18.17355 18.92015 0.00000 8.66746 0.00000 FLUC PRESS> 0.00000 538.06203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42478286E-03 1.42478286E-03 E AT STEP 0 : -3767.3473 -3767.3473 CORR. COEFFICIENT : 0.66557534 0.66557534 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 702000 1404.00000 -3785.01047 2034.16753 -5819.17800 298.13300 DYNA PROP> 20.98651 -3765.93821 2090.81352 19.07226 466.08526 DYNA INTERN> 622.58724 954.28365 0.00000 364.50138 335.90929 DYNA EXTERN> -1854.97066 -3706.01988 0.00000 -2535.46902 0.00000 DYNA PRESS> 0.00000 -310.72351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702000 UPDECI: Nonbond update at step 702020 UPDECI: Nonbond update at step 702040 UPDECI: Nonbond update at step 702060 UPDECI: Nonbond update at step 702080 DYNA> 702100 1404.20000 -3784.40425 2018.36568 -5802.76993 295.81704 DYNA PROP> 21.30520 -3765.73064 2076.54708 18.67361 1042.27461 DYNA INTERN> 669.83375 937.12861 0.00000 373.52055 303.27476 DYNA EXTERN> -1844.92464 -3699.71388 0.00000 -2541.88908 0.00000 DYNA PRESS> 0.00000 -694.84974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702100 UPDECI: Nonbond update at step 702120 UPDECI: Nonbond update at step 702140 UPDECI: Nonbond update at step 702160 UPDECI: Nonbond update at step 702180 DYNA> 702200 1404.40000 -3784.06271 2010.58447 -5794.64719 294.67661 DYNA PROP> 21.24782 -3765.68645 2069.42395 18.37626 2248.25626 DYNA INTERN> 662.95984 943.45216 0.00000 400.88935 282.40681 DYNA EXTERN> -1847.70192 -3690.78129 0.00000 -2545.87214 0.00000 DYNA PRESS> 0.00000 -1498.83750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 702200 1404.40000 -3784.06271 2010.58447 -5794.64719 294.67661 DYNA PROP> 21.24782 -3763.35087 2069.42395 20.71184 2248.25626 DYNA INTERN> 662.95984 943.45216 0.00000 400.88935 282.40681 DYNA EXTERN> -1847.70192 -3690.78129 0.00000 -2545.87214 0.00000 DYNA PRESS> 0.00000 -1498.83750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702200 UPDECI: Nonbond update at step 702220 UPDECI: Nonbond update at step 702240 UPDECI: Nonbond update at step 702260 UPDECI: Nonbond update at step 702280 DYNA> 702300 1404.60000 -3784.07364 2016.67182 -5800.74547 295.56879 DYNA PROP> 21.42275 -3765.22731 2075.31277 18.84633 1017.91223 DYNA INTERN> 651.82476 940.89908 0.00000 378.12009 318.60276 DYNA EXTERN> -1843.09613 -3711.72140 0.00000 -2535.37464 0.00000 DYNA PRESS> 0.00000 -678.60815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702300 UPDECI: Nonbond update at step 702320 UPDECI: Nonbond update at step 702340 UPDECI: Nonbond update at step 702360 UPDECI: Nonbond update at step 702380 DYNA> 702400 1404.80000 -3784.85570 2033.43463 -5818.29033 298.02559 DYNA PROP> 21.28149 -3764.95046 2091.84884 19.90524 4332.79389 DYNA INTERN> 657.47664 953.53917 0.00000 388.58951 296.89429 DYNA EXTERN> -1869.20129 -3710.52497 0.00000 -2535.06368 0.00000 DYNA PRESS> 0.00000 -2888.52926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 702400 1404.80000 -3784.85570 2033.43463 -5818.29033 298.02559 DYNA PROP> 21.28149 -3767.05081 2091.84884 17.80489 4332.79389 DYNA INTERN> 657.47664 953.53917 0.00000 388.58951 296.89429 DYNA EXTERN> -1869.20129 -3710.52497 0.00000 -2535.06368 0.00000 DYNA PRESS> 0.00000 -2888.52926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702400 UPDECI: Nonbond update at step 702420 UPDECI: Nonbond update at step 702440 UPDECI: Nonbond update at step 702460 UPDECI: Nonbond update at step 702480 DYNA> 702500 1405.00000 -3784.41894 2026.24892 -5810.66785 296.97243 DYNA PROP> 20.99568 -3763.37892 2083.35027 21.04002 1924.42348 DYNA INTERN> 643.79312 963.98143 0.00000 382.12675 315.56475 DYNA EXTERN> -1872.32180 -3728.30571 0.00000 -2515.50638 0.00000 DYNA PRESS> 0.00000 -1282.94899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702500 UPDECI: Nonbond update at step 702520 UPDECI: Nonbond update at step 702540 UPDECI: Nonbond update at step 702560 UPDECI: Nonbond update at step 702580 DYNA> 702600 1405.20000 -3782.96048 2068.23997 -5851.20044 303.12675 DYNA PROP> 21.20733 -3762.97082 2126.50960 19.98966 2334.40141 DYNA INTERN> 669.48460 934.34745 0.00000 367.28485 293.15661 DYNA EXTERN> -1872.60573 -3719.90326 0.00000 -2522.96495 0.00000 DYNA PRESS> 0.00000 -1556.26761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 702600 1405.20000 -3782.96048 2068.23997 -5851.20044 303.12675 DYNA PROP> 21.20733 -3759.88871 2126.50960 23.07177 2334.40141 DYNA INTERN> 669.48460 934.34745 0.00000 367.28485 293.15661 DYNA EXTERN> -1872.60573 -3719.90326 0.00000 -2522.96495 0.00000 DYNA PRESS> 0.00000 -1556.26761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702600 UPDECI: Nonbond update at step 702620 UPDECI: Nonbond update at step 702640 UPDECI: Nonbond update at step 702660 UPDECI: Nonbond update at step 702680 DYNA> 702700 1405.40000 -3781.92426 2022.57450 -5804.49876 296.43390 DYNA PROP> 21.38030 -3761.97818 2081.52308 19.94608 1830.11171 DYNA INTERN> 669.76006 940.76669 0.00000 376.24677 307.69030 DYNA EXTERN> -1843.76599 -3746.83914 0.00000 -2508.35744 0.00000 DYNA PRESS> 0.00000 -1220.07447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702700 UPDECI: Nonbond update at step 702720 UPDECI: Nonbond update at step 702740 UPDECI: Nonbond update at step 702760 UPDECI: Nonbond update at step 702780 DYNA> 702800 1405.60000 -3782.30409 2043.94858 -5826.25267 299.56654 DYNA PROP> 21.28848 -3762.42336 2102.67769 19.88073 506.00660 DYNA INTERN> 645.10344 956.35052 0.00000 378.66255 314.34310 DYNA EXTERN> -1867.60387 -3729.23592 0.00000 -2523.87248 0.00000 DYNA PRESS> 0.00000 -337.33774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 702800 1405.60000 -3782.30409 2043.94858 -5826.25267 299.56654 DYNA PROP> 21.28848 -3758.49664 2102.67769 23.80745 506.00660 DYNA INTERN> 645.10344 956.35052 0.00000 378.66255 314.34310 DYNA EXTERN> -1867.60387 -3729.23592 0.00000 -2523.87248 0.00000 DYNA PRESS> 0.00000 -337.33774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702800 UPDECI: Nonbond update at step 702820 UPDECI: Nonbond update at step 702840 UPDECI: Nonbond update at step 702860 UPDECI: Nonbond update at step 702880 DYNA> 702900 1405.80000 -3781.88896 2029.88711 -5811.77607 297.50565 DYNA PROP> 21.23099 -3762.35707 2088.20950 19.53189 1794.78417 DYNA INTERN> 673.40966 950.64273 0.00000 389.93852 310.04623 DYNA EXTERN> -1911.65208 -3716.20356 0.00000 -2507.95756 0.00000 DYNA PRESS> 0.00000 -1196.52278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 702900 UPDECI: Nonbond update at step 702920 UPDECI: Nonbond update at step 702940 UPDECI: Nonbond update at step 702960 UPDECI: Nonbond update at step 702980 DYNA> 703000 1406.00000 -3780.76463 2057.13356 -5837.89819 301.49897 DYNA PROP> 21.35762 -3761.89143 2115.76355 18.87320 1466.77575 DYNA INTERN> 654.77406 931.89003 0.00000 359.76862 310.13475 DYNA EXTERN> -1877.95117 -3714.28196 0.00000 -2502.23252 0.00000 DYNA PRESS> 0.00000 -977.85050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1406.00000 -3783.27621 2035.28874 -5818.56495 298.29733 AVER PROP> 21.24120 -3763.84052 2093.60497 19.43568 2083.59839 AVER INTERN> 663.75941 942.23033 0.00000 377.45463 302.75905 AVER EXTERN> -1864.85022 -3713.13147 0.00000 -2526.78667 0.00000 AVER PRESS> 0.00000 -1389.06559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1406.00000 1.72245 23.60369 24.01191 3.45942 FLUC PROP> 0.19436 1.56820 23.10746 1.02360 756.87217 FLUC INTERN> 17.47990 20.83614 0.00000 10.05307 12.50406 FLUC EXTERN> 18.59250 17.73979 0.00000 13.30755 0.00000 FLUC PRESS> 0.00000 504.58145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.14659035E-03 5.14659035E-03 E AT STEP 0 : -3766.4164 -3766.4164 CORR. COEFFICIENT : 0.94738561 0.94738561 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 703000 1406.00000 -3780.76463 2057.13356 -5837.89819 301.49897 DYNA PROP> 21.35762 -3763.97456 2115.76355 16.79007 1466.77575 DYNA INTERN> 654.77406 931.89003 0.00000 359.76862 310.13475 DYNA EXTERN> -1877.95117 -3714.28196 0.00000 -2502.23252 0.00000 DYNA PRESS> 0.00000 -977.85050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703000 UPDECI: Nonbond update at step 703020 UPDECI: Nonbond update at step 703040 UPDECI: Nonbond update at step 703060 UPDECI: Nonbond update at step 703080 DYNA> 703100 1406.20000 -3782.83043 2033.55866 -5816.38909 298.04377 DYNA PROP> 21.05481 -3762.82995 2090.77734 20.00048 1990.00474 DYNA INTERN> 674.26045 917.18553 0.00000 367.05466 325.87572 DYNA EXTERN> -1872.50924 -3712.89301 0.00000 -2515.36321 0.00000 DYNA PRESS> 0.00000 -1326.66982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703100 UPDECI: Nonbond update at step 703120 UPDECI: Nonbond update at step 703140 UPDECI: Nonbond update at step 703160 UPDECI: Nonbond update at step 703180 DYNA> 703200 1406.40000 -3783.72300 2026.90213 -5810.62513 297.06817 DYNA PROP> 20.99835 -3763.58199 2084.15112 20.14101 2056.21363 DYNA INTERN> 634.53170 963.23505 0.00000 388.94590 318.19163 DYNA EXTERN> -1853.00087 -3723.53217 0.00000 -2538.99636 0.00000 DYNA PRESS> 0.00000 -1370.80909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 703200 1406.40000 -3783.72300 2026.90213 -5810.62513 297.06817 DYNA PROP> 20.99835 -3753.59692 2084.15112 30.12608 2056.21363 DYNA INTERN> 634.53170 963.23505 0.00000 388.94590 318.19163 DYNA EXTERN> -1853.00087 -3723.53217 0.00000 -2538.99636 0.00000 DYNA PRESS> 0.00000 -1370.80909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703200 UPDECI: Nonbond update at step 703220 UPDECI: Nonbond update at step 703240 UPDECI: Nonbond update at step 703260 UPDECI: Nonbond update at step 703280 DYNA> 703300 1406.60000 -3782.19174 2031.77440 -5813.96614 297.78226 DYNA PROP> 21.41594 -3764.25922 2091.02724 17.93252 2349.85855 DYNA INTERN> 661.45483 947.10417 0.00000 382.83007 299.70963 DYNA EXTERN> -1885.49203 -3682.54079 0.00000 -2537.03202 0.00000 DYNA PRESS> 0.00000 -1566.57237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703300 UPDECI: Nonbond update at step 703320 UPDECI: Nonbond update at step 703340 UPDECI: Nonbond update at step 703360 UPDECI: Nonbond update at step 703380 DYNA> 703400 1406.80000 -3784.55016 2068.64361 -5853.19377 303.18591 DYNA PROP> 21.00132 -3763.83897 2125.48748 20.71119 1961.69145 DYNA INTERN> 635.68802 931.83365 0.00000 390.37312 291.37598 DYNA EXTERN> -1834.18409 -3727.74887 0.00000 -2540.53158 0.00000 DYNA PRESS> 0.00000 -1307.79430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 703400 1406.80000 -3784.55016 2068.64361 -5853.19377 303.18591 DYNA PROP> 21.00132 -3765.62486 2125.48748 18.92530 1961.69145 DYNA INTERN> 635.68802 931.83365 0.00000 390.37312 291.37598 DYNA EXTERN> -1834.18409 -3727.74887 0.00000 -2540.53158 0.00000 DYNA PRESS> 0.00000 -1307.79430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703400 UPDECI: Nonbond update at step 703420 UPDECI: Nonbond update at step 703440 UPDECI: Nonbond update at step 703460 UPDECI: Nonbond update at step 703480 DYNA> 703500 1407.00000 -3782.27581 2029.02190 -5811.29771 297.37885 DYNA PROP> 21.16967 -3763.18083 2086.84224 19.09498 2345.10159 DYNA INTERN> 662.55978 967.22485 0.00000 376.50802 273.53214 DYNA EXTERN> -1843.94095 -3699.01246 0.00000 -2548.16908 0.00000 DYNA PRESS> 0.00000 -1563.40106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703500 UPDECI: Nonbond update at step 703520 UPDECI: Nonbond update at step 703540 UPDECI: Nonbond update at step 703560 UPDECI: Nonbond update at step 703580 DYNA> 703600 1407.20000 -3782.37856 2065.19537 -5847.57394 302.68053 DYNA PROP> 21.35033 -3762.99849 2123.61907 19.38007 2435.18195 DYNA INTERN> 699.55421 903.09605 0.00000 355.13907 318.17674 DYNA EXTERN> -1825.25876 -3773.42424 0.00000 -2524.85701 0.00000 DYNA PRESS> 0.00000 -1623.45464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 703600 1407.20000 -3782.37856 2065.19537 -5847.57394 302.68053 DYNA PROP> 21.35033 -3764.12315 2123.61907 18.25541 2435.18195 DYNA INTERN> 699.55421 903.09605 0.00000 355.13907 318.17674 DYNA EXTERN> -1825.25876 -3773.42424 0.00000 -2524.85701 0.00000 DYNA PRESS> 0.00000 -1623.45464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703600 UPDECI: Nonbond update at step 703620 UPDECI: Nonbond update at step 703640 UPDECI: Nonbond update at step 703660 UPDECI: Nonbond update at step 703680 DYNA> 703700 1407.40000 -3781.33752 2041.71829 -5823.05581 299.23966 DYNA PROP> 21.54644 -3762.78758 2101.48314 18.54993 2508.40616 DYNA INTERN> 683.30618 956.00032 0.00000 371.58466 298.08816 DYNA EXTERN> -1859.45442 -3748.82957 0.00000 -2523.75114 0.00000 DYNA PRESS> 0.00000 -1672.27077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703700 UPDECI: Nonbond update at step 703720 UPDECI: Nonbond update at step 703740 UPDECI: Nonbond update at step 703760 UPDECI: Nonbond update at step 703780 DYNA> 703800 1407.60000 -3783.84854 2078.67969 -5862.52823 304.65682 DYNA PROP> 21.20015 -3763.86682 2136.98324 19.98172 1995.92966 DYNA INTERN> 665.36943 908.77305 0.00000 345.75842 311.82056 DYNA EXTERN> -1842.03675 -3711.68157 0.00000 -2540.53138 0.00000 DYNA PRESS> 0.00000 -1330.61977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99150 OLD TEMPERATURE - 304.6568 NEW TEMPERATURE - 299.5022 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608939E-02 -1.12755510E-02 53.607913 VELOCITY : -6.42532748E-14 -3.91793374E-14 6.07863887E-05 ANGULAR MOMENTUM : 0.93286327 -9.2433319 -1.34523410E-09 KINETIC ENERGY : 5.23584437E-05 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 703800 1407.60000 -3819.01851 2043.50972 -5862.52823 299.50222 DYNA PROP> 21.20015 -3799.59738 2101.80345 19.42114 1991.56449 DYNA INTERN> 665.36943 908.77305 0.00000 345.75842 311.82056 DYNA EXTERN> -1842.03675 -3711.68157 0.00000 -2540.53138 0.00000 DYNA PRESS> 0.00000 -1327.70966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703800 UPDECI: Nonbond update at step 703820 UPDECI: Nonbond update at step 703840 UPDECI: Nonbond update at step 703860 UPDECI: Nonbond update at step 703880 DYNA> 703900 1407.80000 -3818.04186 2010.90258 -5828.94445 294.72323 DYNA PROP> 20.95469 -3799.26841 2069.11907 18.77345 1617.98953 DYNA INTERN> 629.02706 1002.88415 0.00000 368.89216 298.07229 DYNA EXTERN> -1860.39787 -3730.93001 0.00000 -2536.49223 0.00000 DYNA PRESS> 0.00000 -1078.65968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 703900 UPDECI: Nonbond update at step 703920 UPDECI: Nonbond update at step 703940 UPDECI: Nonbond update at step 703960 UPDECI: Nonbond update at step 703980 DYNA> 704000 1408.00000 -3819.35251 1993.61314 -5812.96565 292.18924 DYNA PROP> 21.14351 -3799.69426 2050.45889 19.65825 1848.85431 DYNA INTERN> 662.86547 933.05479 0.00000 379.07579 302.69662 DYNA EXTERN> -1841.41596 -3708.54243 0.00000 -2540.69993 0.00000 DYNA PRESS> 0.00000 -1232.56954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1408.00000 -3789.74170 2041.11711 -5830.85881 299.15155 AVER PROP> 21.18144 -3770.37625 2099.21328 19.36545 2151.60460 AVER INTERN> 662.97707 942.88829 0.00000 377.51359 305.54237 AVER EXTERN> -1854.23108 -3732.66973 0.00000 -2532.87931 0.00000 AVER PRESS> 0.00000 -1434.40307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1408.00000 14.51005 28.02722 27.21838 4.10774 FLUC PROP> 0.20331 14.52338 27.65827 1.06369 674.11360 FLUC INTERN> 18.11405 21.60547 0.00000 12.21689 13.32612 FLUC EXTERN> 21.04296 23.33627 0.00000 10.90634 0.00000 FLUC PRESS> 0.00000 449.40907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.48809942E-02 -3.48809942E-02 E AT STEP 0 : -3752.9183 -3752.9183 CORR. COEFFICIENT : -0.69331438 -0.69331438 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 704000 1408.00000 -3819.35251 1993.61314 -5812.96565 292.18924 DYNA PROP> 21.14351 -3808.16669 2050.45889 11.18583 1848.85431 DYNA INTERN> 662.86547 933.05479 0.00000 379.07579 302.69662 DYNA EXTERN> -1841.41596 -3708.54243 0.00000 -2540.69993 0.00000 DYNA PRESS> 0.00000 -1232.56954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704000 UPDECI: Nonbond update at step 704020 UPDECI: Nonbond update at step 704040 UPDECI: Nonbond update at step 704060 UPDECI: Nonbond update at step 704080 DYNA> 704100 1408.20000 -3817.99514 1997.54122 -5815.53635 292.76495 DYNA PROP> 21.23495 -3799.59759 2055.66140 18.39755 1584.22179 DYNA INTERN> 664.51495 950.85363 0.00000 367.29143 311.43561 DYNA EXTERN> -1836.48618 -3732.72187 0.00000 -2540.42392 0.00000 DYNA PRESS> 0.00000 -1056.14786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704100 UPDECI: Nonbond update at step 704120 UPDECI: Nonbond update at step 704140 UPDECI: Nonbond update at step 704160 UPDECI: Nonbond update at step 704180 DYNA> 704200 1408.40000 -3818.95266 2046.60525 -5865.55791 299.95591 DYNA PROP> 21.17832 -3799.51133 2103.82395 19.44133 2395.29392 DYNA INTERN> 634.27823 959.43901 0.00000 372.62659 300.01374 DYNA EXTERN> -1844.75567 -3758.10333 0.00000 -2529.05648 0.00000 DYNA PRESS> 0.00000 -1596.86261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 704200 1408.40000 -3818.95266 2046.60525 -5865.55791 299.95591 DYNA PROP> 21.17832 -3796.42050 2103.82395 22.53217 2395.29392 DYNA INTERN> 634.27823 959.43901 0.00000 372.62659 300.01374 DYNA EXTERN> -1844.75567 -3758.10333 0.00000 -2529.05648 0.00000 DYNA PRESS> 0.00000 -1596.86261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704200 UPDECI: Nonbond update at step 704220 UPDECI: Nonbond update at step 704240 UPDECI: Nonbond update at step 704260 UPDECI: Nonbond update at step 704280 DYNA> 704300 1408.60000 -3818.39601 1986.00793 -5804.40394 291.07460 DYNA PROP> 21.16797 -3800.17932 2044.29984 18.21669 1802.13465 DYNA INTERN> 651.90881 957.38914 0.00000 403.94569 312.34202 DYNA EXTERN> -1863.75001 -3727.65320 0.00000 -2538.58638 0.00000 DYNA PRESS> 0.00000 -1201.42310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704300 UPDECI: Nonbond update at step 704320 UPDECI: Nonbond update at step 704340 UPDECI: Nonbond update at step 704360 UPDECI: Nonbond update at step 704380 DYNA> 704400 1408.80000 -3819.95500 2051.33918 -5871.29418 300.64973 DYNA PROP> 20.80916 -3799.78804 2107.41092 20.16696 2191.00642 DYNA INTERN> 662.40064 933.89183 0.00000 367.06868 294.04102 DYNA EXTERN> -1872.02434 -3716.95382 0.00000 -2539.71819 0.00000 DYNA PRESS> 0.00000 -1460.67095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 704400 1408.80000 -3819.95500 2051.33918 -5871.29418 300.64973 DYNA PROP> 20.80916 -3794.98072 2107.41092 24.97428 2191.00642 DYNA INTERN> 662.40064 933.89183 0.00000 367.06868 294.04102 DYNA EXTERN> -1872.02434 -3716.95382 0.00000 -2539.71819 0.00000 DYNA PRESS> 0.00000 -1460.67095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704400 UPDECI: Nonbond update at step 704420 UPDECI: Nonbond update at step 704440 UPDECI: Nonbond update at step 704460 UPDECI: Nonbond update at step 704480 DYNA> 704500 1409.00000 -3818.83607 2024.11611 -5842.95217 296.65984 DYNA PROP> 21.03109 -3800.20487 2081.75812 18.63119 2788.81439 DYNA INTERN> 672.77575 924.85817 0.00000 391.30190 293.37963 DYNA EXTERN> -1864.84221 -3720.25570 0.00000 -2540.16972 0.00000 DYNA PRESS> 0.00000 -1859.20960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704500 UPDECI: Nonbond update at step 704520 UPDECI: Nonbond update at step 704540 UPDECI: Nonbond update at step 704560 UPDECI: Nonbond update at step 704580 DYNA> 704600 1409.20000 -3819.40025 2035.42794 -5854.82819 298.31773 DYNA PROP> 21.02218 -3799.90827 2092.08696 19.49198 965.83667 DYNA INTERN> 652.67748 928.54215 0.00000 377.04081 288.15851 DYNA EXTERN> -1793.59074 -3754.41173 0.00000 -2553.24469 0.00000 DYNA PRESS> 0.00000 -643.89111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 704600 1409.20000 -3819.40025 2035.42794 -5854.82819 298.31773 DYNA PROP> 21.02218 -3797.50870 2092.08696 21.89155 965.83667 DYNA INTERN> 652.67748 928.54215 0.00000 377.04081 288.15851 DYNA EXTERN> -1793.59074 -3754.41173 0.00000 -2553.24469 0.00000 DYNA PRESS> 0.00000 -643.89111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704600 UPDECI: Nonbond update at step 704620 UPDECI: Nonbond update at step 704640 UPDECI: Nonbond update at step 704660 UPDECI: Nonbond update at step 704680 DYNA> 704700 1409.40000 -3821.72132 2047.15743 -5868.87875 300.03684 DYNA PROP> 20.76154 -3800.95976 2102.89765 20.76155 1461.13836 DYNA INTERN> 643.28172 922.41345 0.00000 367.43119 304.66897 DYNA EXTERN> -1846.30088 -3682.65946 0.00000 -2577.71372 0.00000 DYNA PRESS> 0.00000 -974.09224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704700 UPDECI: Nonbond update at step 704720 UPDECI: Nonbond update at step 704740 UPDECI: Nonbond update at step 704760 UPDECI: Nonbond update at step 704780 DYNA> 704800 1409.60000 -3821.37988 2022.55554 -5843.93541 296.43112 DYNA PROP> 20.95030 -3801.14099 2079.44526 20.23888 3095.42790 DYNA INTERN> 663.20632 922.61001 0.00000 386.76783 294.28684 DYNA EXTERN> -1831.81399 -3699.93913 0.00000 -2579.05330 0.00000 DYNA PRESS> 0.00000 -2063.61860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 704800 1409.60000 -3821.37988 2022.55554 -5843.93541 296.43112 DYNA PROP> 20.95030 -3804.18160 2079.44526 17.19828 3095.42790 DYNA INTERN> 663.20632 922.61001 0.00000 386.76783 294.28684 DYNA EXTERN> -1831.81399 -3699.93913 0.00000 -2579.05330 0.00000 DYNA PRESS> 0.00000 -2063.61860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704800 UPDECI: Nonbond update at step 704820 UPDECI: Nonbond update at step 704840 UPDECI: Nonbond update at step 704860 UPDECI: Nonbond update at step 704880 DYNA> 704900 1409.80000 -3819.12367 2006.54610 -5825.66977 294.08473 DYNA PROP> 21.47163 -3800.61306 2064.94313 18.51061 2682.43738 DYNA INTERN> 692.74009 931.76251 0.00000 367.18055 308.17259 DYNA EXTERN> -1850.81016 -3698.81647 0.00000 -2575.89887 0.00000 DYNA PRESS> 0.00000 -1788.29158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 704900 UPDECI: Nonbond update at step 704920 UPDECI: Nonbond update at step 704940 UPDECI: Nonbond update at step 704960 UPDECI: Nonbond update at step 704980 DYNA> 705000 1410.00000 -3818.50301 1987.63586 -5806.13888 291.31320 DYNA PROP> 21.00548 -3799.97321 2045.31749 18.52980 2746.90101 DYNA INTERN> 658.91784 942.64586 0.00000 378.79380 312.21664 DYNA EXTERN> -1845.03781 -3689.91845 0.00000 -2563.75675 0.00000 DYNA PRESS> 0.00000 -1831.26734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1410.00000 -3819.30589 2016.26783 -5835.57372 295.50958 AVER PROP> 21.06422 -3800.15718 2073.71075 19.14871 2099.77574 AVER INTERN> 655.42629 939.32255 0.00000 381.93778 300.88451 AVER EXTERN> -1838.10954 -3722.87567 0.00000 -2552.15965 0.00000 AVER PRESS> 0.00000 -1399.85049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1410.00000 1.14744 23.49034 24.13835 3.44281 FLUC PROP> 0.20110 0.55570 22.87140 1.08417 812.18431 FLUC INTERN> 18.39148 20.87352 0.00000 13.89598 11.39375 FLUC EXTERN> 22.27316 24.63192 0.00000 17.77010 0.00000 FLUC PRESS> 0.00000 541.45621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.36401249E-03 -1.36401249E-03 E AT STEP 0 : -3799.4745 -3799.4745 CORR. COEFFICIENT : -0.70857095 -0.70857095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 705000 1410.00000 -3818.50301 1987.63586 -5806.13888 291.31320 DYNA PROP> 21.00548 -3802.15330 2045.31749 16.34972 2746.90101 DYNA INTERN> 658.91784 942.64586 0.00000 378.79380 312.21664 DYNA EXTERN> -1845.03781 -3689.91845 0.00000 -2563.75675 0.00000 DYNA PRESS> 0.00000 -1831.26734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705000 UPDECI: Nonbond update at step 705020 UPDECI: Nonbond update at step 705040 UPDECI: Nonbond update at step 705060 UPDECI: Nonbond update at step 705080 DYNA> 705100 1410.20000 -3818.54441 2008.23731 -5826.78172 294.33260 DYNA PROP> 20.96101 -3799.11298 2065.56711 19.43143 936.04410 DYNA INTERN> 644.32537 935.67534 0.00000 381.10768 320.02097 DYNA EXTERN> -1829.72377 -3725.00509 0.00000 -2553.18222 0.00000 DYNA PRESS> 0.00000 -624.02940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705100 UPDECI: Nonbond update at step 705120 UPDECI: Nonbond update at step 705140 UPDECI: Nonbond update at step 705160 UPDECI: Nonbond update at step 705180 DYNA> 705200 1410.40000 -3819.53296 2005.77691 -5825.30987 293.97200 DYNA PROP> 20.94697 -3798.43484 2062.43299 21.09811 756.37119 DYNA INTERN> 621.51541 970.00006 0.00000 365.08540 292.93773 DYNA EXTERN> -1849.57335 -3672.85632 0.00000 -2552.41878 0.00000 DYNA PRESS> 0.00000 -504.24746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 705200 1410.40000 -3819.53296 2005.77691 -5825.30987 293.97200 DYNA PROP> 20.94697 -3804.90456 2062.43299 14.62840 756.37119 DYNA INTERN> 621.51541 970.00006 0.00000 365.08540 292.93773 DYNA EXTERN> -1849.57335 -3672.85632 0.00000 -2552.41878 0.00000 DYNA PRESS> 0.00000 -504.24746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705200 UPDECI: Nonbond update at step 705220 UPDECI: Nonbond update at step 705240 UPDECI: Nonbond update at step 705260 UPDECI: Nonbond update at step 705280 DYNA> 705300 1410.60000 -3818.92580 2024.59613 -5843.52194 296.73019 DYNA PROP> 20.87404 -3798.18381 2080.96659 20.74199 1843.73815 DYNA INTERN> 653.54059 925.60565 0.00000 370.86481 295.94261 DYNA EXTERN> -1835.89904 -3713.35737 0.00000 -2540.21919 0.00000 DYNA PRESS> 0.00000 -1229.15877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705300 UPDECI: Nonbond update at step 705320 UPDECI: Nonbond update at step 705340 UPDECI: Nonbond update at step 705360 UPDECI: Nonbond update at step 705380 DYNA> 705400 1410.80000 -3815.74832 2016.44306 -5832.19139 295.53526 DYNA PROP> 21.32748 -3798.21275 2074.96621 17.53557 2331.56763 DYNA INTERN> 675.04998 925.78203 0.00000 349.97996 305.38674 DYNA EXTERN> -1863.32666 -3683.27603 0.00000 -2541.78740 0.00000 DYNA PRESS> 0.00000 -1554.37842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 705400 1410.80000 -3815.74832 2016.44306 -5832.19139 295.53526 DYNA PROP> 21.32748 -3803.56336 2074.96621 12.18496 2331.56763 DYNA INTERN> 675.04998 925.78203 0.00000 349.97996 305.38674 DYNA EXTERN> -1863.32666 -3683.27603 0.00000 -2541.78740 0.00000 DYNA PRESS> 0.00000 -1554.37842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705400 UPDECI: Nonbond update at step 705420 UPDECI: Nonbond update at step 705440 UPDECI: Nonbond update at step 705460 UPDECI: Nonbond update at step 705480 DYNA> 705500 1411.00000 -3816.08537 1989.19501 -5805.28038 291.54171 DYNA PROP> 21.28916 -3798.30099 2048.07497 17.78438 1361.14863 DYNA INTERN> 658.40928 924.21624 0.00000 366.65162 317.30947 DYNA EXTERN> -1820.95407 -3706.26180 0.00000 -2544.65112 0.00000 DYNA PRESS> 0.00000 -907.43242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705500 UPDECI: Nonbond update at step 705520 UPDECI: Nonbond update at step 705540 UPDECI: Nonbond update at step 705560 UPDECI: Nonbond update at step 705580 DYNA> 705600 1411.20000 -3818.72503 2048.98286 -5867.70789 300.30438 DYNA PROP> 20.86603 -3798.23381 2104.99551 20.49122 1793.53229 DYNA INTERN> 634.96434 919.38471 0.00000 375.95358 301.13023 DYNA EXTERN> -1824.79004 -3720.31691 0.00000 -2554.03382 0.00000 DYNA PRESS> 0.00000 -1195.68819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 705600 1411.20000 -3818.72503 2048.98286 -5867.70789 300.30438 DYNA PROP> 20.86603 -3798.47433 2104.99551 20.25070 1793.53229 DYNA INTERN> 634.96434 919.38471 0.00000 375.95358 301.13023 DYNA EXTERN> -1824.79004 -3720.31691 0.00000 -2554.03382 0.00000 DYNA PRESS> 0.00000 -1195.68819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705600 UPDECI: Nonbond update at step 705620 UPDECI: Nonbond update at step 705640 UPDECI: Nonbond update at step 705660 UPDECI: Nonbond update at step 705680 DYNA> 705700 1411.40000 -3818.81603 2014.54378 -5833.35981 295.25689 DYNA PROP> 20.81310 -3798.85042 2070.56256 19.96560 1430.98932 DYNA INTERN> 638.83983 938.49138 0.00000 383.25355 305.79262 DYNA EXTERN> -1819.35899 -3735.41859 0.00000 -2544.95962 0.00000 DYNA PRESS> 0.00000 -953.99288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705700 UPDECI: Nonbond update at step 705720 UPDECI: Nonbond update at step 705740 UPDECI: Nonbond update at step 705760 UPDECI: Nonbond update at step 705780 DYNA> 705800 1411.60000 -3816.68021 2008.93303 -5825.61323 294.43457 DYNA PROP> 21.19483 -3799.13581 2067.19124 17.54439 1580.71353 DYNA INTERN> 647.26839 954.92434 0.00000 356.15803 309.58176 DYNA EXTERN> -1825.23592 -3727.19865 0.00000 -2541.11117 0.00000 DYNA PRESS> 0.00000 -1053.80902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 705800 1411.60000 -3816.68021 2008.93303 -5825.61323 294.43457 DYNA PROP> 21.19483 -3800.79711 2067.19124 15.88309 1580.71353 DYNA INTERN> 647.26839 954.92434 0.00000 356.15803 309.58176 DYNA EXTERN> -1825.23592 -3727.19865 0.00000 -2541.11117 0.00000 DYNA PRESS> 0.00000 -1053.80902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705800 UPDECI: Nonbond update at step 705820 UPDECI: Nonbond update at step 705840 UPDECI: Nonbond update at step 705860 UPDECI: Nonbond update at step 705880 DYNA> 705900 1411.80000 -3818.91589 1989.45179 -5808.36768 291.57934 DYNA PROP> 20.70463 -3799.40614 2045.66046 19.50975 1730.18035 DYNA INTERN> 651.21463 947.44068 0.00000 374.75486 290.01678 DYNA EXTERN> -1828.96271 -3687.11364 0.00000 -2555.71829 0.00000 DYNA PRESS> 0.00000 -1153.45356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 705900 UPDECI: Nonbond update at step 705920 UPDECI: Nonbond update at step 705940 UPDECI: Nonbond update at step 705960 UPDECI: Nonbond update at step 705980 DYNA> 706000 1412.00000 -3818.24632 1955.01312 -5773.25944 286.53192 DYNA PROP> 21.18175 -3799.40831 2012.81760 18.83801 3049.45113 DYNA INTERN> 680.98922 979.61871 0.00000 362.36271 311.61914 DYNA EXTERN> -1834.61811 -3708.82498 0.00000 -2564.40613 0.00000 DYNA PRESS> 0.00000 -2032.96742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1412.00000 -3817.79615 2010.87421 -5828.67035 294.71907 AVER PROP> 21.01935 -3798.70577 2068.13640 19.09037 1993.58950 AVER INTERN> 650.45655 937.35281 0.00000 372.05764 307.58344 AVER EXTERN> -1837.28769 -3709.52932 0.00000 -2549.30379 0.00000 AVER PRESS> 0.00000 -1329.05967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1412.00000 1.24553 24.89362 25.60959 3.64847 FLUC PROP> 0.24598 0.50927 24.19300 1.26284 748.57419 FLUC INTERN> 17.83839 21.82990 0.00000 12.59916 12.04305 FLUC EXTERN> 15.56434 20.19235 0.00000 7.78209 0.00000 FLUC PRESS> 0.00000 499.04946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.62070693E-04 -1.62070693E-04 E AT STEP 0 : -3798.6247 -3798.6247 CORR. COEFFICIENT : -9.18691018E-02 -9.18691018E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 706000 1412.00000 -3818.24632 1955.01312 -5773.25944 286.53192 DYNA PROP> 21.18175 -3792.55183 2012.81760 25.69449 3049.45113 DYNA INTERN> 680.98922 979.61871 0.00000 362.36271 311.61914 DYNA EXTERN> -1834.61811 -3708.82498 0.00000 -2564.40613 0.00000 DYNA PRESS> 0.00000 -2032.96742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706000 UPDECI: Nonbond update at step 706020 UPDECI: Nonbond update at step 706040 UPDECI: Nonbond update at step 706060 UPDECI: Nonbond update at step 706080 DYNA> 706100 1412.20000 -3819.65798 2007.85730 -5827.51527 294.27690 DYNA PROP> 20.91875 -3799.43119 2064.60316 20.22678 2121.57186 DYNA INTERN> 663.81284 949.20679 0.00000 338.92638 308.36672 DYNA EXTERN> -1807.21922 -3721.17426 0.00000 -2559.43453 0.00000 DYNA PRESS> 0.00000 -1414.38124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706100 UPDECI: Nonbond update at step 706120 UPDECI: Nonbond update at step 706140 UPDECI: Nonbond update at step 706160 UPDECI: Nonbond update at step 706180 DYNA> 706200 1412.40000 -3818.17161 2033.34080 -5851.51241 298.01183 DYNA PROP> 21.03069 -3799.17121 2090.89494 19.00040 2476.23129 DYNA INTERN> 657.77872 934.95028 0.00000 358.59006 270.15722 DYNA EXTERN> -1796.48304 -3712.08886 0.00000 -2564.41678 0.00000 DYNA PRESS> 0.00000 -1650.82086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 706200 1412.40000 -3818.17161 2033.34080 -5851.51241 298.01183 DYNA PROP> 21.03069 -3804.75603 2090.89494 13.41558 2476.23129 DYNA INTERN> 657.77872 934.95028 0.00000 358.59006 270.15722 DYNA EXTERN> -1796.48304 -3712.08886 0.00000 -2564.41678 0.00000 DYNA PRESS> 0.00000 -1650.82086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706200 UPDECI: Nonbond update at step 706220 UPDECI: Nonbond update at step 706240 UPDECI: Nonbond update at step 706260 UPDECI: Nonbond update at step 706280 DYNA> 706300 1412.60000 -3818.11103 2024.33338 -5842.44441 296.69168 DYNA PROP> 21.02197 -3797.96388 2081.57388 20.14715 2041.99907 DYNA INTERN> 621.99851 974.71502 0.00000 385.64491 314.98953 DYNA EXTERN> -1855.03458 -3726.93850 0.00000 -2557.81930 0.00000 DYNA PRESS> 0.00000 -1361.33271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706300 UPDECI: Nonbond update at step 706320 UPDECI: Nonbond update at step 706340 UPDECI: Nonbond update at step 706360 UPDECI: Nonbond update at step 706380 DYNA> 706400 1412.80000 -3817.15050 2013.91276 -5831.06326 295.16441 DYNA PROP> 21.00985 -3797.09126 2071.30884 20.05924 1828.62299 DYNA INTERN> 635.79180 972.20100 0.00000 364.93094 284.77873 DYNA EXTERN> -1798.30917 -3737.25938 0.00000 -2553.19717 0.00000 DYNA PRESS> 0.00000 -1219.08199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 706400 1412.80000 -3817.15050 2013.91276 -5831.06326 295.16441 DYNA PROP> 21.00985 -3793.91180 2071.30884 23.23870 1828.62299 DYNA INTERN> 635.79180 972.20100 0.00000 364.93094 284.77873 DYNA EXTERN> -1798.30917 -3737.25938 0.00000 -2553.19717 0.00000 DYNA PRESS> 0.00000 -1219.08199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706400 UPDECI: Nonbond update at step 706420 UPDECI: Nonbond update at step 706440 UPDECI: Nonbond update at step 706460 UPDECI: Nonbond update at step 706480 DYNA> 706500 1413.00000 -3817.51137 2050.67832 -5868.18969 300.55287 DYNA PROP> 20.93452 -3797.62646 2107.88385 19.88491 1796.45390 DYNA INTERN> 638.11168 907.61779 0.00000 370.69240 307.13052 DYNA EXTERN> -1828.90454 -3715.63201 0.00000 -2547.20552 0.00000 DYNA PRESS> 0.00000 -1197.63593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706500 UPDECI: Nonbond update at step 706520 UPDECI: Nonbond update at step 706540 UPDECI: Nonbond update at step 706560 UPDECI: Nonbond update at step 706580 DYNA> 706600 1413.20000 -3816.12520 2029.70006 -5845.82526 297.47824 DYNA PROP> 21.00455 -3797.13922 2087.33287 18.98598 1209.05760 DYNA INTERN> 653.63408 916.63253 0.00000 365.36409 314.46379 DYNA EXTERN> -1852.80912 -3707.55656 0.00000 -2535.55406 0.00000 DYNA PRESS> 0.00000 -806.03840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 706600 1413.20000 -3816.12520 2029.70006 -5845.82526 297.47824 DYNA PROP> 21.00455 -3797.23756 2087.33287 18.88763 1209.05760 DYNA INTERN> 653.63408 916.63253 0.00000 365.36409 314.46379 DYNA EXTERN> -1852.80912 -3707.55656 0.00000 -2535.55406 0.00000 DYNA PRESS> 0.00000 -806.03840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706600 UPDECI: Nonbond update at step 706620 UPDECI: Nonbond update at step 706640 UPDECI: Nonbond update at step 706660 UPDECI: Nonbond update at step 706680 DYNA> 706700 1413.40000 -3816.46033 1988.33241 -5804.79274 291.41529 DYNA PROP> 21.05937 -3797.11912 2045.51288 19.34121 1772.93169 DYNA INTERN> 641.03687 925.16140 0.00000 402.83308 330.11424 DYNA EXTERN> -1874.88394 -3688.05059 0.00000 -2541.00380 0.00000 DYNA PRESS> 0.00000 -1181.95446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706700 UPDECI: Nonbond update at step 706720 UPDECI: Nonbond update at step 706740 UPDECI: Nonbond update at step 706760 UPDECI: Nonbond update at step 706780 DYNA> 706800 1413.60000 -3818.63599 2062.95307 -5881.58906 302.35189 DYNA PROP> 20.66245 -3796.46682 2118.25275 22.16917 2262.61535 DYNA INTERN> 616.55632 958.01888 0.00000 374.18279 286.72463 DYNA EXTERN> -1843.35708 -3735.20002 0.00000 -2538.51458 0.00000 DYNA PRESS> 0.00000 -1508.41023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 706800 1413.60000 -3818.63599 2062.95307 -5881.58906 302.35189 DYNA PROP> 20.66245 -3804.23766 2118.25275 14.39833 2262.61535 DYNA INTERN> 616.55632 958.01888 0.00000 374.18279 286.72463 DYNA EXTERN> -1843.35708 -3735.20002 0.00000 -2538.51458 0.00000 DYNA PRESS> 0.00000 -1508.41023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706800 UPDECI: Nonbond update at step 706820 UPDECI: Nonbond update at step 706840 UPDECI: Nonbond update at step 706860 UPDECI: Nonbond update at step 706880 DYNA> 706900 1413.80000 -3814.52608 2011.91811 -5826.44419 294.87207 DYNA PROP> 21.40994 -3797.05448 2071.12994 17.47160 1236.82233 DYNA INTERN> 653.60401 946.36207 0.00000 364.92753 308.55946 DYNA EXTERN> -1829.81304 -3720.70826 0.00000 -2549.37597 0.00000 DYNA PRESS> 0.00000 -824.54822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 706900 UPDECI: Nonbond update at step 706920 UPDECI: Nonbond update at step 706940 UPDECI: Nonbond update at step 706960 UPDECI: Nonbond update at step 706980 DYNA> 707000 1414.00000 -3816.79621 2036.65911 -5853.45532 298.49817 DYNA PROP> 21.05155 -3797.12529 2094.22160 19.67092 3575.51994 DYNA INTERN> 651.43288 929.05798 0.00000 375.31406 290.31317 DYNA EXTERN> -1871.76576 -3680.25404 0.00000 -2547.55361 0.00000 DYNA PRESS> 0.00000 -2383.67996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1414.00000 -3816.96339 2018.36601 -5835.32940 295.81709 AVER PROP> 21.07919 -3797.73433 2076.06281 19.22906 2093.28251 AVER INTERN> 651.09222 931.31032 0.00000 374.24240 303.29624 AVER EXTERN> -1833.06183 -3712.09025 0.00000 -2550.11850 0.00000 AVER PRESS> 0.00000 -1395.52167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1414.00000 1.47123 25.40138 26.08202 3.72289 FLUC PROP> 0.22527 0.95271 24.72763 1.25981 731.42278 FLUC INTERN> 16.67461 21.50077 0.00000 13.29355 13.14350 FLUC EXTERN> 23.66073 20.44614 0.00000 10.93093 0.00000 FLUC PRESS> 0.00000 487.61519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.93910850E-03 2.93910850E-03 E AT STEP 0 : -3799.2054 -3799.2054 CORR. COEFFICIENT : 0.89055919 0.89055919 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 707000 1414.00000 -3816.79621 2036.65911 -5853.45532 298.49817 DYNA PROP> 21.05155 -3799.60295 2094.22160 17.19326 3575.51994 DYNA INTERN> 651.43288 929.05798 0.00000 375.31406 290.31317 DYNA EXTERN> -1871.76576 -3680.25404 0.00000 -2547.55361 0.00000 DYNA PRESS> 0.00000 -2383.67996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707000 UPDECI: Nonbond update at step 707020 UPDECI: Nonbond update at step 707040 UPDECI: Nonbond update at step 707060 UPDECI: Nonbond update at step 707080 DYNA> 707100 1414.20000 -3815.48244 1998.97856 -5814.46099 292.97561 DYNA PROP> 21.27038 -3796.83283 2057.17764 18.64960 1512.43224 DYNA INTERN> 661.91297 977.27259 0.00000 362.48783 297.78785 DYNA EXTERN> -1847.90383 -3732.82489 0.00000 -2533.19351 0.00000 DYNA PRESS> 0.00000 -1008.28816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707100 UPDECI: Nonbond update at step 707120 UPDECI: Nonbond update at step 707140 UPDECI: Nonbond update at step 707160 UPDECI: Nonbond update at step 707180 DYNA> 707200 1414.40000 -3816.27991 2072.59431 -5888.87422 303.76493 DYNA PROP> 20.87250 -3796.70686 2129.04460 19.57306 1012.55133 DYNA INTERN> 626.73647 925.37691 0.00000 375.07724 294.59194 DYNA EXTERN> -1850.40164 -3730.47074 0.00000 -2529.78439 0.00000 DYNA PRESS> 0.00000 -675.03422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 707200 1414.40000 -3816.27991 2072.59431 -5888.87422 303.76493 DYNA PROP> 20.87250 -3803.18044 2129.04460 13.09947 1012.55133 DYNA INTERN> 626.73647 925.37691 0.00000 375.07724 294.59194 DYNA EXTERN> -1850.40164 -3730.47074 0.00000 -2529.78439 0.00000 DYNA PRESS> 0.00000 -675.03422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707200 UPDECI: Nonbond update at step 707220 UPDECI: Nonbond update at step 707240 UPDECI: Nonbond update at step 707260 UPDECI: Nonbond update at step 707280 DYNA> 707300 1414.60000 -3816.95712 2078.63027 -5895.58739 304.64958 DYNA PROP> 20.69081 -3796.44060 2133.70085 20.51652 490.14970 DYNA INTERN> 629.53376 890.61002 0.00000 361.49514 292.83102 DYNA EXTERN> -1810.50959 -3717.64910 0.00000 -2541.89865 0.00000 DYNA PRESS> 0.00000 -326.76647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707300 UPDECI: Nonbond update at step 707320 UPDECI: Nonbond update at step 707340 UPDECI: Nonbond update at step 707360 UPDECI: Nonbond update at step 707380 DYNA> 707400 1414.80000 -3817.20747 2010.75035 -5827.95782 294.70092 DYNA PROP> 20.56933 -3796.75896 2066.07079 20.44850 1198.72606 DYNA INTERN> 636.02726 932.78729 0.00000 371.19227 305.18124 DYNA EXTERN> -1838.56910 -3691.14843 0.00000 -2543.42835 0.00000 DYNA PRESS> 0.00000 -799.15071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 707400 1414.80000 -3817.20747 2010.75035 -5827.95782 294.70092 DYNA PROP> 20.56933 -3803.76240 2066.07079 13.44507 1198.72606 DYNA INTERN> 636.02726 932.78729 0.00000 371.19227 305.18124 DYNA EXTERN> -1838.56910 -3691.14843 0.00000 -2543.42835 0.00000 DYNA PRESS> 0.00000 -799.15071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707400 UPDECI: Nonbond update at step 707420 UPDECI: Nonbond update at step 707440 UPDECI: Nonbond update at step 707460 UPDECI: Nonbond update at step 707480 DYNA> 707500 1415.00000 -3814.24380 2034.30607 -5848.54987 298.15331 DYNA PROP> 21.05095 -3796.11422 2091.51389 18.12958 2974.46580 DYNA INTERN> 652.31467 931.19276 0.00000 386.52606 284.40887 DYNA EXTERN> -1849.27402 -3700.21087 0.00000 -2553.50735 0.00000 DYNA PRESS> 0.00000 -1982.97720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707500 UPDECI: Nonbond update at step 707520 UPDECI: Nonbond update at step 707540 UPDECI: Nonbond update at step 707560 UPDECI: Nonbond update at step 707580 DYNA> 707600 1415.20000 -3815.13659 2022.54095 -5837.67754 296.42898 DYNA PROP> 20.86974 -3795.81542 2078.75498 19.32116 2581.07107 DYNA INTERN> 658.20314 934.27858 0.00000 350.01484 322.20988 DYNA EXTERN> -1875.43241 -3660.75907 0.00000 -2566.19250 0.00000 DYNA PRESS> 0.00000 -1720.71405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 707600 1415.20000 -3815.13659 2022.54095 -5837.67754 296.42898 DYNA PROP> 20.86974 -3794.12225 2078.75498 21.01434 2581.07107 DYNA INTERN> 658.20314 934.27858 0.00000 350.01484 322.20988 DYNA EXTERN> -1875.43241 -3660.75907 0.00000 -2566.19250 0.00000 DYNA PRESS> 0.00000 -1720.71405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707600 UPDECI: Nonbond update at step 707620 UPDECI: Nonbond update at step 707640 UPDECI: Nonbond update at step 707660 UPDECI: Nonbond update at step 707680 DYNA> 707700 1415.40000 -3813.32558 2004.00590 -5817.33149 293.71243 DYNA PROP> 20.82668 -3794.34770 2060.39339 18.97788 1555.04181 DYNA INTERN> 638.57498 963.32922 0.00000 364.51103 318.25788 DYNA EXTERN> -1845.50504 -3715.02677 0.00000 -2541.47280 0.00000 DYNA PRESS> 0.00000 -1036.69454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707700 UPDECI: Nonbond update at step 707720 UPDECI: Nonbond update at step 707740 UPDECI: Nonbond update at step 707760 UPDECI: Nonbond update at step 707780 DYNA> 707800 1415.60000 -3813.56184 2045.50319 -5859.06503 299.79439 DYNA PROP> 20.90055 -3795.20220 2101.98292 18.35964 1756.41988 DYNA INTERN> 655.80192 931.31219 0.00000 358.44613 292.54626 DYNA EXTERN> -1820.10575 -3727.11456 0.00000 -2549.95123 0.00000 DYNA PRESS> 0.00000 -1170.94659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 707800 1415.60000 -3813.56184 2045.50319 -5859.06503 299.79439 DYNA PROP> 20.90055 -3801.66996 2101.98292 11.89188 1756.41988 DYNA INTERN> 655.80192 931.31219 0.00000 358.44613 292.54626 DYNA EXTERN> -1820.10575 -3727.11456 0.00000 -2549.95123 0.00000 DYNA PRESS> 0.00000 -1170.94659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707800 UPDECI: Nonbond update at step 707820 UPDECI: Nonbond update at step 707840 UPDECI: Nonbond update at step 707860 UPDECI: Nonbond update at step 707880 DYNA> 707900 1415.80000 -3814.70369 1996.84297 -5811.54665 292.66262 DYNA PROP> 21.04522 -3796.38661 2053.61335 18.31708 2436.16001 DYNA INTERN> 664.82152 946.67021 0.00000 400.25438 280.04343 DYNA EXTERN> -1840.58167 -3710.45327 0.00000 -2552.30125 0.00000 DYNA PRESS> 0.00000 -1624.10667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 707900 UPDECI: Nonbond update at step 707920 UPDECI: Nonbond update at step 707940 UPDECI: Nonbond update at step 707960 UPDECI: Nonbond update at step 707980 DYNA> 708000 1416.00000 -3816.43827 2083.78194 -5900.22021 305.40462 DYNA PROP> 20.77075 -3795.71735 2138.72021 20.72092 3087.02022 DYNA INTERN> 646.71108 949.70586 0.00000 366.55900 285.68012 DYNA EXTERN> -1907.53837 -3684.73490 0.00000 -2556.60301 0.00000 DYNA PRESS> 0.00000 -2058.01348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1416.00000 -3814.91370 2020.77166 -5835.68536 296.16967 AVER PROP> 20.95038 -3795.97592 2077.58743 18.93778 2070.01894 AVER INTERN> 649.87433 937.87080 0.00000 374.03723 300.33850 AVER EXTERN> -1850.22728 -3701.85543 0.00000 -2545.72349 0.00000 AVER PRESS> 0.00000 -1380.01262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1416.00000 1.36710 25.09407 25.80437 3.67785 FLUC PROP> 0.21384 0.78922 24.59131 1.13948 839.89417 FLUC INTERN> 17.54655 23.22764 0.00000 14.24858 12.35673 FLUC EXTERN> 18.23168 21.14225 0.00000 9.70314 0.00000 FLUC PRESS> 0.00000 559.92945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.93950358E-03 1.93950358E-03 E AT STEP 0 : -3796.9466 -3796.9466 CORR. COEFFICIENT : 0.70941665 0.70941665 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 708000 1416.00000 -3816.43827 2083.78194 -5900.22021 305.40462 DYNA PROP> 20.77075 -3804.81627 2138.72021 11.62200 3087.02022 DYNA INTERN> 646.71108 949.70586 0.00000 366.55900 285.68012 DYNA EXTERN> -1907.53837 -3684.73490 0.00000 -2556.60301 0.00000 DYNA PRESS> 0.00000 -2058.01348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708000 UPDECI: Nonbond update at step 708020 UPDECI: Nonbond update at step 708040 UPDECI: Nonbond update at step 708060 UPDECI: Nonbond update at step 708080 DYNA> 708100 1416.20000 -3813.83783 2051.78312 -5865.62095 300.71479 DYNA PROP> 20.77422 -3794.73538 2108.51452 19.10246 2067.07156 DYNA INTERN> 627.40141 940.93261 0.00000 398.08136 306.09541 DYNA EXTERN> -1864.28236 -3737.34382 0.00000 -2536.50556 0.00000 DYNA PRESS> 0.00000 -1378.04771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708100 UPDECI: Nonbond update at step 708120 UPDECI: Nonbond update at step 708140 UPDECI: Nonbond update at step 708160 UPDECI: Nonbond update at step 708180 DYNA> 708200 1416.40000 -3813.71409 2035.05601 -5848.77010 298.26322 DYNA PROP> 21.01132 -3795.31332 2092.72917 18.40077 2617.94204 DYNA INTERN> 672.86048 948.86327 0.00000 389.58743 293.67101 DYNA EXTERN> -1898.66049 -3716.53369 0.00000 -2538.55811 0.00000 DYNA PRESS> 0.00000 -1745.29469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 708200 1416.40000 -3813.71409 2035.05601 -5848.77010 298.26322 DYNA PROP> 21.01132 -3793.53744 2092.72917 20.17665 2617.94204 DYNA INTERN> 672.86048 948.86327 0.00000 389.58743 293.67101 DYNA EXTERN> -1898.66049 -3716.53369 0.00000 -2538.55811 0.00000 DYNA PRESS> 0.00000 -1745.29469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708200 UPDECI: Nonbond update at step 708220 UPDECI: Nonbond update at step 708240 UPDECI: Nonbond update at step 708260 UPDECI: Nonbond update at step 708280 DYNA> 708300 1416.60000 -3815.83824 2052.57910 -5868.41734 300.83145 DYNA PROP> 20.68328 -3795.43293 2108.24572 20.40531 2802.50085 DYNA INTERN> 659.63671 948.64187 0.00000 369.44883 290.75762 DYNA EXTERN> -1870.63802 -3728.62489 0.00000 -2537.63946 0.00000 DYNA PRESS> 0.00000 -1868.33390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708300 UPDECI: Nonbond update at step 708320 UPDECI: Nonbond update at step 708340 UPDECI: Nonbond update at step 708360 UPDECI: Nonbond update at step 708380 DYNA> 708400 1416.80000 -3815.94375 2011.92691 -5827.87066 294.87336 DYNA PROP> 20.68394 -3796.38444 2068.14322 19.55932 1051.09769 DYNA INTERN> 643.15824 951.96360 0.00000 399.67926 295.05262 DYNA EXTERN> -1822.34561 -3755.65826 0.00000 -2539.72052 0.00000 DYNA PRESS> 0.00000 -700.73179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 708400 1416.80000 -3815.94375 2011.92691 -5827.87066 294.87336 DYNA PROP> 20.68394 -3791.51617 2068.14322 24.42758 1051.09769 DYNA INTERN> 643.15824 951.96360 0.00000 399.67926 295.05262 DYNA EXTERN> -1822.34561 -3755.65826 0.00000 -2539.72052 0.00000 DYNA PRESS> 0.00000 -700.73179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708400 UPDECI: Nonbond update at step 708420 UPDECI: Nonbond update at step 708440 UPDECI: Nonbond update at step 708460 UPDECI: Nonbond update at step 708480 DYNA> 708500 1417.00000 -3815.77854 2015.05621 -5830.83475 295.33200 DYNA PROP> 20.84634 -3795.63940 2071.15391 20.13915 1498.76267 DYNA INTERN> 649.90671 942.07589 0.00000 380.11807 314.18158 DYNA EXTERN> -1848.52074 -3724.01039 0.00000 -2544.58587 0.00000 DYNA PRESS> 0.00000 -999.17511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708500 UPDECI: Nonbond update at step 708520 UPDECI: Nonbond update at step 708540 UPDECI: Nonbond update at step 708560 UPDECI: Nonbond update at step 708580 DYNA> 708600 1417.20000 -3814.33701 2009.51990 -5823.85692 294.52058 DYNA PROP> 21.16685 -3796.64597 2067.34907 17.69104 966.49630 DYNA INTERN> 649.20458 938.76385 0.00000 363.11720 292.34875 DYNA EXTERN> -1835.88119 -3676.70714 0.00000 -2554.70297 0.00000 DYNA PRESS> 0.00000 -644.33087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 708600 1417.20000 -3814.33701 2009.51990 -5823.85692 294.52058 DYNA PROP> 21.16685 -3792.58213 2067.34907 21.75489 966.49630 DYNA INTERN> 649.20458 938.76385 0.00000 363.11720 292.34875 DYNA EXTERN> -1835.88119 -3676.70714 0.00000 -2554.70297 0.00000 DYNA PRESS> 0.00000 -644.33087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708600 UPDECI: Nonbond update at step 708620 UPDECI: Nonbond update at step 708640 UPDECI: Nonbond update at step 708660 UPDECI: Nonbond update at step 708680 DYNA> 708700 1417.40000 -3812.85002 1992.03657 -5804.88659 291.95818 DYNA PROP> 21.16979 -3796.21676 2050.47931 16.63326 1548.80080 DYNA INTERN> 689.95217 971.18681 0.00000 365.68739 301.07062 DYNA EXTERN> -1852.29124 -3724.03785 0.00000 -2556.45450 0.00000 DYNA PRESS> 0.00000 -1032.53387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708700 UPDECI: Nonbond update at step 708720 UPDECI: Nonbond update at step 708740 UPDECI: Nonbond update at step 708760 UPDECI: Nonbond update at step 708780 DYNA> 708800 1417.60000 -3814.55920 2062.68725 -5877.24646 302.31293 DYNA PROP> 20.89508 -3794.91801 2119.14718 19.64119 2805.73105 DYNA INTERN> 635.85955 941.33595 0.00000 353.06680 288.23573 DYNA EXTERN> -1840.20171 -3713.74707 0.00000 -2541.79572 0.00000 DYNA PRESS> 0.00000 -1870.48737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 708800 1417.60000 -3814.55920 2062.68725 -5877.24646 302.31293 DYNA PROP> 20.89508 -3795.33962 2119.14718 19.21958 2805.73105 DYNA INTERN> 635.85955 941.33595 0.00000 353.06680 288.23573 DYNA EXTERN> -1840.20171 -3713.74707 0.00000 -2541.79572 0.00000 DYNA PRESS> 0.00000 -1870.48737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708800 UPDECI: Nonbond update at step 708820 UPDECI: Nonbond update at step 708840 UPDECI: Nonbond update at step 708860 UPDECI: Nonbond update at step 708880 DYNA> 708900 1417.80000 -3812.39140 1993.25369 -5805.64509 292.13656 DYNA PROP> 21.23885 -3794.58932 2051.32513 17.80208 1498.76916 DYNA INTERN> 686.01329 946.18531 0.00000 359.80476 317.33863 DYNA EXTERN> -1845.64467 -3724.21905 0.00000 -2545.12336 0.00000 DYNA PRESS> 0.00000 -999.17944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 708900 UPDECI: Nonbond update at step 708920 UPDECI: Nonbond update at step 708940 UPDECI: Nonbond update at step 708960 UPDECI: Nonbond update at step 708980 DYNA> 709000 1418.00000 -3813.12171 2021.99528 -5835.11700 296.34901 DYNA PROP> 20.79883 -3794.44349 2079.41893 18.67822 1520.97803 DYNA INTERN> 623.28068 968.11151 0.00000 379.44315 319.09191 DYNA EXTERN> -1853.90471 -3723.74334 0.00000 -2547.39621 0.00000 DYNA PRESS> 0.00000 -1013.98536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1418.00000 -3814.39123 2026.46259 -5840.85381 297.00375 AVER PROP> 20.92288 -3795.42286 2083.36536 18.96837 2119.54535 AVER INTERN> 649.94549 945.04196 0.00000 375.70799 300.42395 AVER EXTERN> -1850.31460 -3718.79984 0.00000 -2542.85876 0.00000 AVER PRESS> 0.00000 -1413.03023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1418.00000 1.26227 23.79239 24.57717 3.48708 FLUC PROP> 0.21482 0.67037 23.07888 1.20041 782.66827 FLUC INTERN> 17.70725 20.88561 0.00000 12.76486 12.72028 FLUC EXTERN> 17.68188 16.84435 0.00000 8.02029 0.00000 FLUC PRESS> 0.00000 521.77884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.34148137E-04 4.34148137E-04 E AT STEP 0 : -3795.6401 -3795.6401 CORR. COEFFICIENT : 0.18695207 0.18695207 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 709000 1418.00000 -3813.12171 2021.99528 -5835.11700 296.34901 DYNA PROP> 20.79883 -3792.52708 2079.41893 20.59463 1520.97803 DYNA INTERN> 623.28068 968.11151 0.00000 379.44315 319.09191 DYNA EXTERN> -1853.90471 -3723.74334 0.00000 -2547.39621 0.00000 DYNA PRESS> 0.00000 -1013.98536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709000 UPDECI: Nonbond update at step 709020 UPDECI: Nonbond update at step 709040 UPDECI: Nonbond update at step 709060 UPDECI: Nonbond update at step 709080 DYNA> 709100 1418.20000 -3811.55485 2012.44518 -5824.00003 294.94932 DYNA PROP> 21.52512 -3794.71929 2072.31338 16.83556 2374.98421 DYNA INTERN> 679.75369 949.52684 0.00000 381.92046 279.43480 DYNA EXTERN> -1857.33501 -3718.36439 0.00000 -2538.93643 0.00000 DYNA PRESS> 0.00000 -1583.32281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709100 UPDECI: Nonbond update at step 709120 UPDECI: Nonbond update at step 709140 UPDECI: Nonbond update at step 709160 UPDECI: Nonbond update at step 709180 DYNA> 709200 1418.40000 -3814.53359 2041.20675 -5855.74034 299.16469 DYNA PROP> 20.86481 -3794.91932 2098.13226 19.61427 2819.00273 DYNA INTERN> 646.44477 944.46589 0.00000 378.79852 290.85778 DYNA EXTERN> -1860.86043 -3710.58303 0.00000 -2544.86383 0.00000 DYNA PRESS> 0.00000 -1879.33515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 709200 1418.40000 -3814.53359 2041.20675 -5855.74034 299.16469 DYNA PROP> 20.86481 -3794.24279 2098.13226 20.29080 2819.00273 DYNA INTERN> 646.44477 944.46589 0.00000 378.79852 290.85778 DYNA EXTERN> -1860.86043 -3710.58303 0.00000 -2544.86383 0.00000 DYNA PRESS> 0.00000 -1879.33515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709200 UPDECI: Nonbond update at step 709220 UPDECI: Nonbond update at step 709240 UPDECI: Nonbond update at step 709260 UPDECI: Nonbond update at step 709280 DYNA> 709300 1418.60000 -3814.51871 2036.61823 -5851.13695 298.49218 DYNA PROP> 21.01021 -3795.01320 2093.28404 19.50551 843.17312 DYNA INTERN> 639.86693 944.55231 0.00000 385.14834 302.33914 DYNA EXTERN> -1881.07437 -3697.61420 0.00000 -2544.35510 0.00000 DYNA PRESS> 0.00000 -562.11542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709300 UPDECI: Nonbond update at step 709320 UPDECI: Nonbond update at step 709340 UPDECI: Nonbond update at step 709360 UPDECI: Nonbond update at step 709380 DYNA> 709400 1418.80000 -3813.24723 1995.95712 -5809.20435 292.53278 DYNA PROP> 21.18271 -3794.66268 2053.76383 18.58455 1406.06629 DYNA INTERN> 649.01175 899.68980 0.00000 398.02165 321.81854 DYNA EXTERN> -1849.27022 -3679.45058 0.00000 -2549.02529 0.00000 DYNA PRESS> 0.00000 -937.37753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 709400 1418.80000 -3813.24723 1995.95712 -5809.20435 292.53278 DYNA PROP> 21.18271 -3791.79653 2053.76383 21.45069 1406.06629 DYNA INTERN> 649.01175 899.68980 0.00000 398.02165 321.81854 DYNA EXTERN> -1849.27022 -3679.45058 0.00000 -2549.02529 0.00000 DYNA PRESS> 0.00000 -937.37753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709400 UPDECI: Nonbond update at step 709420 UPDECI: Nonbond update at step 709440 UPDECI: Nonbond update at step 709460 UPDECI: Nonbond update at step 709480 DYNA> 709500 1419.00000 -3812.57889 2018.83058 -5831.40947 295.88518 DYNA PROP> 21.19755 -3795.07737 2077.59866 17.50153 2665.88505 DYNA INTERN> 661.52332 945.32686 0.00000 367.52040 310.99830 DYNA EXTERN> -1869.61314 -3699.79250 0.00000 -2547.37270 0.00000 DYNA PRESS> 0.00000 -1777.25670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709500 UPDECI: Nonbond update at step 709520 UPDECI: Nonbond update at step 709540 UPDECI: Nonbond update at step 709560 UPDECI: Nonbond update at step 709580 DYNA> 709600 1419.20000 -3812.81292 1999.00767 -5811.82060 292.97988 DYNA PROP> 21.08282 -3794.83744 2057.40287 17.97549 1884.70510 DYNA INTERN> 657.06421 947.85010 0.00000 391.12287 310.32807 DYNA EXTERN> -1862.39322 -3703.89741 0.00000 -2551.89522 0.00000 DYNA PRESS> 0.00000 -1256.47007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 709600 1419.20000 -3812.81292 1999.00767 -5811.82060 292.97988 DYNA PROP> 21.08282 -3791.26367 2057.40287 21.54925 1884.70510 DYNA INTERN> 657.06421 947.85010 0.00000 391.12287 310.32807 DYNA EXTERN> -1862.39322 -3703.89741 0.00000 -2551.89522 0.00000 DYNA PRESS> 0.00000 -1256.47007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709600 UPDECI: Nonbond update at step 709620 UPDECI: Nonbond update at step 709640 UPDECI: Nonbond update at step 709660 UPDECI: Nonbond update at step 709680 DYNA> 709700 1419.40000 -3813.26494 2042.07367 -5855.33861 299.29175 DYNA PROP> 21.13157 -3794.15017 2099.55309 19.11477 2682.15284 DYNA INTERN> 677.83183 942.71013 0.00000 379.58595 306.05537 DYNA EXTERN> -1853.80002 -3771.35155 0.00000 -2536.37032 0.00000 DYNA PRESS> 0.00000 -1788.10190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709700 UPDECI: Nonbond update at step 709720 UPDECI: Nonbond update at step 709740 UPDECI: Nonbond update at step 709760 UPDECI: Nonbond update at step 709780 DYNA> 709800 1419.60000 -3811.35803 2056.13527 -5867.49330 301.35265 DYNA PROP> 21.07531 -3792.66805 2113.74132 18.68998 957.31808 DYNA INTERN> 651.92426 941.84430 0.00000 376.33390 279.83655 DYNA EXTERN> -1862.66302 -3741.94700 0.00000 -2512.82228 0.00000 DYNA PRESS> 0.00000 -638.21206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 709800 1419.60000 -3811.35803 2056.13527 -5867.49330 301.35265 DYNA PROP> 21.07531 -3798.32753 2113.74132 13.03050 957.31808 DYNA INTERN> 651.92426 941.84430 0.00000 376.33390 279.83655 DYNA EXTERN> -1862.66302 -3741.94700 0.00000 -2512.82228 0.00000 DYNA PRESS> 0.00000 -638.21206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709800 UPDECI: Nonbond update at step 709820 UPDECI: Nonbond update at step 709840 UPDECI: Nonbond update at step 709860 UPDECI: Nonbond update at step 709880 DYNA> 709900 1419.80000 -3811.34688 2082.11548 -5893.46235 305.16038 DYNA PROP> 21.12441 -3792.34755 2139.50229 18.99932 364.18723 DYNA INTERN> 640.85165 918.02890 0.00000 359.34783 298.44570 DYNA EXTERN> -1861.25874 -3736.91809 0.00000 -2511.95961 0.00000 DYNA PRESS> 0.00000 -242.79149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 709900 UPDECI: Nonbond update at step 709920 UPDECI: Nonbond update at step 709940 UPDECI: Nonbond update at step 709960 UPDECI: Nonbond update at step 709980 DYNA> 710000 1420.00000 -3810.31745 2004.00875 -5814.32620 293.71285 DYNA PROP> 21.51892 -3792.69226 2062.95826 17.62519 1516.00849 DYNA INTERN> 655.22791 926.45380 0.00000 393.34185 308.34178 DYNA EXTERN> -1876.60559 -3699.08864 0.00000 -2521.99730 0.00000 DYNA PRESS> 0.00000 -1010.67233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1420.00000 -3813.21302 2026.72652 -5839.93954 297.04243 AVER PROP> 21.07961 -3794.07486 2084.14475 19.13816 2041.15971 AVER INTERN> 659.42921 940.76853 0.00000 375.92711 302.80132 AVER EXTERN> -1861.84878 -3719.55250 0.00000 -2537.46444 0.00000 AVER PRESS> 0.00000 -1360.77314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1420.00000 1.53083 24.27190 24.67755 3.55735 FLUC PROP> 0.22135 1.06446 23.60462 1.21522 782.44115 FLUC INTERN> 17.77021 20.04291 0.00000 13.93487 12.17500 FLUC EXTERN> 18.53822 21.32412 0.00000 14.36261 0.00000 FLUC PRESS> 0.00000 521.62743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.83972546E-03 2.83972546E-03 E AT STEP 0 : -3795.4961 -3795.4961 CORR. COEFFICIENT : 0.77011564 0.77011564 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 710000 1420.00000 -3810.31745 2004.00875 -5814.32620 293.71285 DYNA PROP> 21.51892 -3788.63898 2062.95826 21.67848 1516.00849 DYNA INTERN> 655.22791 926.45380 0.00000 393.34185 308.34178 DYNA EXTERN> -1876.60559 -3699.08864 0.00000 -2521.99730 0.00000 DYNA PRESS> 0.00000 -1010.67233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710000 UPDECI: Nonbond update at step 710020 UPDECI: Nonbond update at step 710040 UPDECI: Nonbond update at step 710060 UPDECI: Nonbond update at step 710080 DYNA> 710100 1420.20000 -3811.24179 2015.15519 -5826.39698 295.34650 DYNA PROP> 21.28188 -3793.16375 2073.12139 18.07804 1916.89376 DYNA INTERN> 684.31476 919.59572 0.00000 374.02757 313.36873 DYNA EXTERN> -1853.86777 -3726.59326 0.00000 -2537.24273 0.00000 DYNA PRESS> 0.00000 -1277.92917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710100 UPDECI: Nonbond update at step 710120 UPDECI: Nonbond update at step 710140 UPDECI: Nonbond update at step 710160 UPDECI: Nonbond update at step 710180 DYNA> 710200 1420.40000 -3812.52629 2027.91191 -5840.43820 297.21616 DYNA PROP> 21.23385 -3793.67890 2086.11707 18.84739 2457.11359 DYNA INTERN> 665.01230 916.59591 0.00000 371.73964 317.03631 DYNA EXTERN> -1833.18059 -3735.44755 0.00000 -2542.19423 0.00000 DYNA PRESS> 0.00000 -1638.07572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 710200 1420.40000 -3812.52629 2027.91191 -5840.43820 297.21616 DYNA PROP> 21.23385 -3783.10103 2086.11707 29.42527 2457.11359 DYNA INTERN> 665.01230 916.59591 0.00000 371.73964 317.03631 DYNA EXTERN> -1833.18059 -3735.44755 0.00000 -2542.19423 0.00000 DYNA PRESS> 0.00000 -1638.07572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710200 UPDECI: Nonbond update at step 710220 UPDECI: Nonbond update at step 710240 UPDECI: Nonbond update at step 710260 UPDECI: Nonbond update at step 710280 DYNA> 710300 1420.60000 -3812.88440 2018.39126 -5831.27566 295.82079 DYNA PROP> 21.05216 -3794.10597 2076.55188 18.77843 2601.55481 DYNA INTERN> 651.37828 959.96434 0.00000 395.87610 306.71535 DYNA EXTERN> -1857.04206 -3738.89279 0.00000 -2549.27488 0.00000 DYNA PRESS> 0.00000 -1734.36987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710300 UPDECI: Nonbond update at step 710320 UPDECI: Nonbond update at step 710340 UPDECI: Nonbond update at step 710360 UPDECI: Nonbond update at step 710380 DYNA> 710400 1420.80000 -3811.91993 2026.87579 -5838.79572 297.06431 DYNA PROP> 21.50647 -3794.18765 2085.65546 17.73228 1423.94647 DYNA INTERN> 675.37834 912.71730 0.00000 406.04848 291.17191 DYNA EXTERN> -1867.77705 -3710.81985 0.00000 -2545.51483 0.00000 DYNA PRESS> 0.00000 -949.29764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 710400 1420.80000 -3811.91993 2026.87579 -5838.79572 297.06431 DYNA PROP> 21.50647 -3790.63216 2085.65546 21.28777 1423.94647 DYNA INTERN> 675.37834 912.71730 0.00000 406.04848 291.17191 DYNA EXTERN> -1867.77705 -3710.81985 0.00000 -2545.51483 0.00000 DYNA PRESS> 0.00000 -949.29764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710400 UPDECI: Nonbond update at step 710420 UPDECI: Nonbond update at step 710440 UPDECI: Nonbond update at step 710460 UPDECI: Nonbond update at step 710480 DYNA> 710500 1421.00000 -3812.66281 2055.71536 -5868.37817 301.29111 DYNA PROP> 21.07134 -3793.36206 2113.18443 19.30075 2229.04585 DYNA INTERN> 666.56302 905.11244 0.00000 394.82466 302.33126 DYNA EXTERN> -1843.58660 -3761.83134 0.00000 -2531.79162 0.00000 DYNA PRESS> 0.00000 -1486.03057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710500 UPDECI: Nonbond update at step 710520 UPDECI: Nonbond update at step 710540 UPDECI: Nonbond update at step 710560 UPDECI: Nonbond update at step 710580 DYNA> 710600 1421.20000 -3811.94836 2039.82940 -5851.77775 298.96282 DYNA PROP> 21.12797 -3793.01530 2097.47627 18.93306 2249.50061 DYNA INTERN> 665.34610 943.01510 0.00000 386.04151 306.47154 DYNA EXTERN> -1853.30955 -3769.14039 0.00000 -2530.20207 0.00000 DYNA PRESS> 0.00000 -1499.66707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 710600 1421.20000 -3811.94836 2039.82940 -5851.77775 298.96282 DYNA PROP> 21.12797 -3791.17795 2097.47627 20.77041 2249.50061 DYNA INTERN> 665.34610 943.01510 0.00000 386.04151 306.47154 DYNA EXTERN> -1853.30955 -3769.14039 0.00000 -2530.20207 0.00000 DYNA PRESS> 0.00000 -1499.66707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710600 UPDECI: Nonbond update at step 710620 UPDECI: Nonbond update at step 710640 UPDECI: Nonbond update at step 710660 UPDECI: Nonbond update at step 710680 DYNA> 710700 1421.40000 -3814.63915 2091.51237 -5906.15151 306.53761 DYNA PROP> 20.60463 -3793.12607 2146.54945 21.51308 2665.78665 DYNA INTERN> 620.05794 920.41391 0.00000 381.27993 281.26765 DYNA EXTERN> -1851.92656 -3719.18307 0.00000 -2538.06132 0.00000 DYNA PRESS> 0.00000 -1777.19110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710700 UPDECI: Nonbond update at step 710720 UPDECI: Nonbond update at step 710740 UPDECI: Nonbond update at step 710760 UPDECI: Nonbond update at step 710780 DYNA> 710800 1421.60000 -3814.48271 2049.64994 -5864.13265 300.40215 DYNA PROP> 20.82894 -3794.33366 2105.80927 20.14905 1756.16365 DYNA INTERN> 653.02435 942.15007 0.00000 388.42825 301.73639 DYNA EXTERN> -1888.10919 -3714.00180 0.00000 -2547.36071 0.00000 DYNA PRESS> 0.00000 -1170.77577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 710800 1421.60000 -3814.48271 2049.64994 -5864.13265 300.40215 DYNA PROP> 20.82894 -3799.26983 2105.80927 15.21288 1756.16365 DYNA INTERN> 653.02435 942.15007 0.00000 388.42825 301.73639 DYNA EXTERN> -1888.10919 -3714.00180 0.00000 -2547.36071 0.00000 DYNA PRESS> 0.00000 -1170.77577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710800 UPDECI: Nonbond update at step 710820 UPDECI: Nonbond update at step 710840 UPDECI: Nonbond update at step 710860 UPDECI: Nonbond update at step 710880 DYNA> 710900 1421.80000 -3813.55730 2047.69249 -5861.24979 300.11526 DYNA PROP> 20.88795 -3793.68288 2104.56700 19.87443 3121.06491 DYNA INTERN> 660.31315 921.63095 0.00000 398.47475 280.37968 DYNA EXTERN> -1865.13855 -3721.24500 0.00000 -2535.66477 0.00000 DYNA PRESS> 0.00000 -2080.70994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 710900 UPDECI: Nonbond update at step 710920 UPDECI: Nonbond update at step 710940 UPDECI: Nonbond update at step 710960 UPDECI: Nonbond update at step 710980 DYNA> 711000 1422.00000 -3812.70845 1990.84577 -5803.55422 291.78365 DYNA PROP> 21.01756 -3793.62344 2048.12616 19.08501 1372.61438 DYNA INTERN> 660.44271 944.51230 0.00000 391.02269 297.43091 DYNA EXTERN> -1858.48033 -3712.03372 0.00000 -2526.44878 0.00000 DYNA PRESS> 0.00000 -915.07625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1422.00000 -3812.68020 2033.90119 -5846.58139 298.09397 AVER PROP> 21.06358 -3793.52141 2091.37997 19.15879 2118.08230 AVER INTERN> 656.29836 938.16955 0.00000 384.35777 302.33297 AVER EXTERN> -1859.93542 -3729.64935 0.00000 -2538.15528 0.00000 AVER PRESS> 0.00000 -1412.05487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1422.00000 1.06596 24.27998 24.75771 3.55854 FLUC PROP> 0.18810 0.50641 23.76715 1.01366 709.60039 FLUC INTERN> 16.84645 20.93394 0.00000 13.96586 11.93716 FLUC EXTERN> 17.87012 19.03101 0.00000 7.79407 0.00000 FLUC PRESS> 0.00000 473.06693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.54517769E-04 -5.54517769E-04 E AT STEP 0 : -3793.2439 -3793.2439 CORR. COEFFICIENT : -0.31609727 -0.31609727 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 711000 1422.00000 -3812.70845 1990.84577 -5803.55422 291.78365 DYNA PROP> 21.01756 -3798.03860 2048.12616 14.66985 1372.61438 DYNA INTERN> 660.44271 944.51230 0.00000 391.02269 297.43091 DYNA EXTERN> -1858.48033 -3712.03372 0.00000 -2526.44878 0.00000 DYNA PRESS> 0.00000 -915.07625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711000 UPDECI: Nonbond update at step 711020 UPDECI: Nonbond update at step 711040 UPDECI: Nonbond update at step 711060 UPDECI: Nonbond update at step 711080 DYNA> 711100 1422.20000 -3814.26792 2067.46783 -5881.73575 303.01358 DYNA PROP> 20.83378 -3794.25104 2123.75219 20.01688 2467.92278 DYNA INTERN> 642.14663 926.50061 0.00000 381.36102 311.08086 DYNA EXTERN> -1870.93286 -3723.96010 0.00000 -2547.93191 0.00000 DYNA PRESS> 0.00000 -1645.28186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711100 UPDECI: Nonbond update at step 711120 UPDECI: Nonbond update at step 711140 UPDECI: Nonbond update at step 711160 UPDECI: Nonbond update at step 711180 DYNA> 711200 1422.40000 -3813.45495 2036.66536 -5850.12031 298.49909 DYNA PROP> 21.03975 -3794.19619 2093.88046 19.25875 1476.02122 DYNA INTERN> 647.53909 947.95967 0.00000 399.23927 289.29815 DYNA EXTERN> -1820.87139 -3764.61044 0.00000 -2548.67466 0.00000 DYNA PRESS> 0.00000 -984.01415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 711200 1422.40000 -3813.45495 2036.66536 -5850.12031 298.49909 DYNA PROP> 21.03975 -3793.24658 2093.88046 20.20837 1476.02122 DYNA INTERN> 647.53909 947.95967 0.00000 399.23927 289.29815 DYNA EXTERN> -1820.87139 -3764.61044 0.00000 -2548.67466 0.00000 DYNA PRESS> 0.00000 -984.01415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711200 UPDECI: Nonbond update at step 711220 UPDECI: Nonbond update at step 711240 UPDECI: Nonbond update at step 711260 UPDECI: Nonbond update at step 711280 DYNA> 711300 1422.60000 -3812.39071 2008.42669 -5820.81740 294.36036 DYNA PROP> 21.10893 -3793.55424 2065.69706 18.83648 2192.10062 DYNA INTERN> 652.62592 943.53150 0.00000 386.74038 306.47912 DYNA EXTERN> -1856.94170 -3684.70682 0.00000 -2568.54580 0.00000 DYNA PRESS> 0.00000 -1461.40041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711300 UPDECI: Nonbond update at step 711320 UPDECI: Nonbond update at step 711340 UPDECI: Nonbond update at step 711360 UPDECI: Nonbond update at step 711380 DYNA> 711400 1422.80000 -3811.82416 2025.18664 -5837.01080 296.81674 DYNA PROP> 21.28401 -3793.15140 2083.10764 18.67276 2209.93624 DYNA INTERN> 672.69695 921.48558 0.00000 355.97132 287.54402 DYNA EXTERN> -1831.77707 -3692.22818 0.00000 -2550.70342 0.00000 DYNA PRESS> 0.00000 -1473.29083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 711400 1422.80000 -3811.82416 2025.18664 -5837.01080 296.81674 DYNA PROP> 21.28401 -3792.51212 2083.10764 19.31204 2209.93624 DYNA INTERN> 672.69695 921.48558 0.00000 355.97132 287.54402 DYNA EXTERN> -1831.77707 -3692.22818 0.00000 -2550.70342 0.00000 DYNA PRESS> 0.00000 -1473.29083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711400 UPDECI: Nonbond update at step 711420 UPDECI: Nonbond update at step 711440 UPDECI: Nonbond update at step 711460 UPDECI: Nonbond update at step 711480 DYNA> 711500 1423.00000 -3812.21894 2039.19903 -5851.41797 298.87043 DYNA PROP> 21.17914 -3792.99519 2096.45280 19.22376 2835.66291 DYNA INTERN> 677.80580 918.92167 0.00000 370.63908 313.82578 DYNA EXTERN> -1852.63424 -3738.93638 0.00000 -2541.03969 0.00000 DYNA PRESS> 0.00000 -1890.44194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711500 UPDECI: Nonbond update at step 711520 UPDECI: Nonbond update at step 711540 UPDECI: Nonbond update at step 711560 UPDECI: Nonbond update at step 711580 DYNA> 711600 1423.20000 -3811.45584 2033.17345 -5844.62929 297.98731 DYNA PROP> 21.28908 -3792.85184 2092.12343 18.60400 1629.68437 DYNA INTERN> 668.07304 932.47024 0.00000 367.34610 318.94465 DYNA EXTERN> -1862.85337 -3723.61990 0.00000 -2544.99004 0.00000 DYNA PRESS> 0.00000 -1086.45624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 711600 1423.20000 -3811.45584 2033.17345 -5844.62929 297.98731 DYNA PROP> 21.28908 -3788.83285 2092.12343 22.62299 1629.68437 DYNA INTERN> 668.07304 932.47024 0.00000 367.34610 318.94465 DYNA EXTERN> -1862.85337 -3723.61990 0.00000 -2544.99004 0.00000 DYNA PRESS> 0.00000 -1086.45624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711600 UPDECI: Nonbond update at step 711620 UPDECI: Nonbond update at step 711640 UPDECI: Nonbond update at step 711660 UPDECI: Nonbond update at step 711680 DYNA> 711700 1423.40000 -3811.66883 2048.23553 -5859.90436 300.19485 DYNA PROP> 21.07192 -3792.11956 2105.86885 19.54928 2071.68939 DYNA INTERN> 663.32882 916.26358 0.00000 383.49586 305.04682 DYNA EXTERN> -1851.31593 -3749.07846 0.00000 -2527.64505 0.00000 DYNA PRESS> 0.00000 -1381.12626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711700 UPDECI: Nonbond update at step 711720 UPDECI: Nonbond update at step 711740 UPDECI: Nonbond update at step 711760 UPDECI: Nonbond update at step 711780 DYNA> 711800 1423.60000 -3810.64617 2006.44358 -5817.08975 294.06971 DYNA PROP> 21.14188 -3792.21627 2064.79309 18.42990 2093.00921 DYNA INTERN> 655.87657 954.60175 0.00000 373.03656 292.87244 DYNA EXTERN> -1832.20765 -3724.79181 0.00000 -2536.47761 0.00000 DYNA PRESS> 0.00000 -1395.33947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 711800 1423.60000 -3810.64617 2006.44358 -5817.08975 294.06971 DYNA PROP> 21.14188 -3792.50429 2064.79309 18.14188 2093.00921 DYNA INTERN> 655.87657 954.60175 0.00000 373.03656 292.87244 DYNA EXTERN> -1832.20765 -3724.79181 0.00000 -2536.47761 0.00000 DYNA PRESS> 0.00000 -1395.33947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711800 UPDECI: Nonbond update at step 711820 UPDECI: Nonbond update at step 711840 UPDECI: Nonbond update at step 711860 UPDECI: Nonbond update at step 711880 DYNA> 711900 1423.80000 -3813.59111 2051.99313 -5865.58424 300.74557 DYNA PROP> 20.89070 -3792.67044 2108.13778 20.92066 3245.65297 DYNA INTERN> 632.76758 970.36601 0.00000 380.82813 280.66692 DYNA EXTERN> -1860.20807 -3720.72534 0.00000 -2549.27947 0.00000 DYNA PRESS> 0.00000 -2163.76865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 711900 UPDECI: Nonbond update at step 711920 UPDECI: Nonbond update at step 711940 UPDECI: Nonbond update at step 711960 UPDECI: Nonbond update at step 711980 DYNA> 712000 1424.00000 -3811.89672 2028.39082 -5840.28753 297.28635 DYNA PROP> 20.99951 -3792.59412 2086.11767 19.30259 2270.98352 DYNA INTERN> 639.46355 959.25037 0.00000 385.45122 299.47771 DYNA EXTERN> -1839.57077 -3750.05440 0.00000 -2534.30522 0.00000 DYNA PRESS> 0.00000 -1513.98901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1424.00000 -3812.19720 2031.78170 -5843.97890 297.78333 AVER PROP> 21.07339 -3793.03350 2089.26880 19.16371 2089.89940 AVER INTERN> 654.98305 933.02760 0.00000 379.87239 302.14196 AVER EXTERN> -1843.32676 -3727.31652 0.00000 -2543.36063 0.00000 AVER PRESS> 0.00000 -1393.26627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1424.00000 1.21676 24.44947 25.04275 3.58338 FLUC PROP> 0.20591 0.75398 23.97553 1.11720 682.45881 FLUC INTERN> 16.85426 18.61528 0.00000 14.90543 11.29792 FLUC EXTERN> 15.86764 21.28488 0.00000 10.64814 0.00000 FLUC PRESS> 0.00000 454.97254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.26274222E-03 2.26274222E-03 E AT STEP 0 : -3794.1660 -3794.1660 CORR. COEFFICIENT : 0.86633155 0.86633155 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 712000 1424.00000 -3811.89672 2028.39082 -5840.28753 297.28635 DYNA PROP> 20.99951 -3791.79713 2086.11767 20.09958 2270.98352 DYNA INTERN> 639.46355 959.25037 0.00000 385.45122 299.47771 DYNA EXTERN> -1839.57077 -3750.05440 0.00000 -2534.30522 0.00000 DYNA PRESS> 0.00000 -1513.98901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712000 UPDECI: Nonbond update at step 712020 UPDECI: Nonbond update at step 712040 UPDECI: Nonbond update at step 712060 UPDECI: Nonbond update at step 712080 DYNA> 712100 1424.20000 -3813.65661 2049.58953 -5863.24614 300.39329 DYNA PROP> 20.89779 -3792.72156 2106.07220 20.93505 1488.29520 DYNA INTERN> 663.00571 924.01561 0.00000 365.95821 283.83152 DYNA EXTERN> -1823.58105 -3732.27601 0.00000 -2544.20013 0.00000 DYNA PRESS> 0.00000 -992.19680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712100 UPDECI: Nonbond update at step 712120 UPDECI: Nonbond update at step 712140 UPDECI: Nonbond update at step 712160 UPDECI: Nonbond update at step 712180 DYNA> 712200 1424.40000 -3813.09419 2042.03144 -5855.12563 299.28556 DYNA PROP> 21.16626 -3793.54958 2100.46621 19.54460 736.31495 DYNA INTERN> 646.95321 923.62617 0.00000 374.41423 280.79763 DYNA EXTERN> -1810.62615 -3720.01224 0.00000 -2550.27849 0.00000 DYNA PRESS> 0.00000 -490.87663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 712200 1424.40000 -3813.09419 2042.03144 -5855.12563 299.28556 DYNA PROP> 21.16626 -3795.20738 2100.46621 17.88680 736.31495 DYNA INTERN> 646.95321 923.62617 0.00000 374.41423 280.79763 DYNA EXTERN> -1810.62615 -3720.01224 0.00000 -2550.27849 0.00000 DYNA PRESS> 0.00000 -490.87663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712200 UPDECI: Nonbond update at step 712220 UPDECI: Nonbond update at step 712240 UPDECI: Nonbond update at step 712260 UPDECI: Nonbond update at step 712280 DYNA> 712300 1424.60000 -3812.42464 1998.13791 -5810.56255 292.85241 DYNA PROP> 21.35370 -3794.23761 2057.28407 18.18703 1203.98194 DYNA INTERN> 664.80418 922.76365 0.00000 370.98884 312.05927 DYNA EXTERN> -1817.73719 -3707.21984 0.00000 -2556.22145 0.00000 DYNA PRESS> 0.00000 -802.65463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712300 UPDECI: Nonbond update at step 712320 UPDECI: Nonbond update at step 712340 UPDECI: Nonbond update at step 712360 UPDECI: Nonbond update at step 712380 DYNA> 712400 1424.80000 -3811.52638 2047.41099 -5858.93737 300.07400 DYNA PROP> 21.30489 -3793.16570 2106.25621 18.36068 2182.50096 DYNA INTERN> 691.53392 932.18199 0.00000 354.46765 278.86293 DYNA EXTERN> -1841.28716 -3733.35271 0.00000 -2541.34399 0.00000 DYNA PRESS> 0.00000 -1455.00064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 712400 1424.80000 -3811.52638 2047.41099 -5858.93737 300.07400 DYNA PROP> 21.30489 -3789.19383 2106.25621 22.33255 2182.50096 DYNA INTERN> 691.53392 932.18199 0.00000 354.46765 278.86293 DYNA EXTERN> -1841.28716 -3733.35271 0.00000 -2541.34399 0.00000 DYNA PRESS> 0.00000 -1455.00064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712400 UPDECI: Nonbond update at step 712420 UPDECI: Nonbond update at step 712440 UPDECI: Nonbond update at step 712460 UPDECI: Nonbond update at step 712480 DYNA> 712500 1425.00000 -3813.18580 2018.00874 -5831.19453 295.76473 DYNA PROP> 20.88748 -3792.17167 2074.47081 21.01412 1425.48589 DYNA INTERN> 637.29289 952.94374 0.00000 361.32141 302.40364 DYNA EXTERN> -1816.18954 -3727.54729 0.00000 -2541.41938 0.00000 DYNA PRESS> 0.00000 -950.32393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712500 UPDECI: Nonbond update at step 712520 UPDECI: Nonbond update at step 712540 UPDECI: Nonbond update at step 712560 UPDECI: Nonbond update at step 712580 DYNA> 712600 1425.20000 -3811.34777 2029.69144 -5841.03921 297.47698 DYNA PROP> 21.31638 -3792.42736 2088.19373 18.92041 3773.80270 DYNA INTERN> 669.23766 899.97458 0.00000 370.36844 303.49641 DYNA EXTERN> -1807.52657 -3715.47347 0.00000 -2561.11625 0.00000 DYNA PRESS> 0.00000 -2515.86846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 712600 1425.20000 -3811.34777 2029.69144 -5841.03921 297.47698 DYNA PROP> 21.31638 -3793.43788 2088.19373 17.90988 3773.80270 DYNA INTERN> 669.23766 899.97458 0.00000 370.36844 303.49641 DYNA EXTERN> -1807.52657 -3715.47347 0.00000 -2561.11625 0.00000 DYNA PRESS> 0.00000 -2515.86846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712600 UPDECI: Nonbond update at step 712620 UPDECI: Nonbond update at step 712640 UPDECI: Nonbond update at step 712660 UPDECI: Nonbond update at step 712680 DYNA> 712700 1425.40000 -3811.79872 2039.47957 -5851.27830 298.91155 DYNA PROP> 21.05504 -3792.67956 2097.11875 19.11916 1187.99526 DYNA INTERN> 633.15375 938.85991 0.00000 369.49412 323.34068 DYNA EXTERN> -1843.41495 -3718.24804 0.00000 -2554.46377 0.00000 DYNA PRESS> 0.00000 -791.99684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712700 UPDECI: Nonbond update at step 712720 UPDECI: Nonbond update at step 712740 UPDECI: Nonbond update at step 712760 UPDECI: Nonbond update at step 712780 DYNA> 712800 1425.60000 -3810.75658 2025.53722 -5836.29380 296.86812 DYNA PROP> 21.22218 -3792.24760 2083.53208 18.50898 3006.22518 DYNA INTERN> 677.32418 923.36035 0.00000 370.55706 305.04183 DYNA EXTERN> -1854.00772 -3697.44874 0.00000 -2561.12076 0.00000 DYNA PRESS> 0.00000 -2004.15012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 712800 1425.60000 -3810.75658 2025.53722 -5836.29380 296.86812 DYNA PROP> 21.22218 -3788.48912 2083.53208 22.26745 3006.22518 DYNA INTERN> 677.32418 923.36035 0.00000 370.55706 305.04183 DYNA EXTERN> -1854.00772 -3697.44874 0.00000 -2561.12076 0.00000 DYNA PRESS> 0.00000 -2004.15012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712800 UPDECI: Nonbond update at step 712820 UPDECI: Nonbond update at step 712840 UPDECI: Nonbond update at step 712860 UPDECI: Nonbond update at step 712880 DYNA> 712900 1425.80000 -3813.42439 2090.88073 -5904.30512 306.44504 DYNA PROP> 20.84664 -3793.00279 2146.52344 20.42161 1282.68849 DYNA INTERN> 630.95928 941.74277 0.00000 374.14962 298.78911 DYNA EXTERN> -1854.29927 -3744.40747 0.00000 -2551.23917 0.00000 DYNA PRESS> 0.00000 -855.12566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 712900 UPDECI: Nonbond update at step 712920 UPDECI: Nonbond update at step 712940 UPDECI: Nonbond update at step 712960 UPDECI: Nonbond update at step 712980 DYNA> 713000 1426.00000 -3813.55132 2070.00601 -5883.55733 303.38559 DYNA PROP> 20.64872 -3792.40468 2124.81940 21.14664 1467.51382 DYNA INTERN> 631.28646 893.89769 0.00000 367.77193 338.81482 DYNA EXTERN> -1851.49983 -3721.59142 0.00000 -2542.23698 0.00000 DYNA PRESS> 0.00000 -978.34255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1426.00000 -3812.08101 2029.93459 -5842.01561 297.51261 AVER PROP> 21.12331 -3792.81223 2087.73961 19.26878 2091.12499 AVER INTERN> 658.99730 929.35571 0.00000 372.80540 302.67827 AVER EXTERN> -1834.45552 -3720.60020 0.00000 -2550.79656 0.00000 AVER PRESS> 0.00000 -1394.08333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1426.00000 1.19629 24.60166 25.33738 3.60568 FLUC PROP> 0.22209 0.52249 23.97230 1.14540 761.67371 FLUC INTERN> 17.76003 20.83230 0.00000 10.65887 12.06441 FLUC EXTERN> 17.17268 20.71610 0.00000 8.95573 0.00000 FLUC PRESS> 0.00000 507.78247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.30545028E-04 7.30545028E-04 E AT STEP 0 : -3793.1779 -3793.1779 CORR. COEFFICIENT : 0.40362548 0.40362548 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 713000 1426.00000 -3813.55132 2070.00601 -5883.55733 303.38559 DYNA PROP> 20.64872 -3797.65420 2124.81940 15.89713 1467.51382 DYNA INTERN> 631.28646 893.89769 0.00000 367.77193 338.81482 DYNA EXTERN> -1851.49983 -3721.59142 0.00000 -2542.23698 0.00000 DYNA PRESS> 0.00000 -978.34255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713000 UPDECI: Nonbond update at step 713020 UPDECI: Nonbond update at step 713040 UPDECI: Nonbond update at step 713060 UPDECI: Nonbond update at step 713080 DYNA> 713100 1426.20000 -3809.70947 2012.35981 -5822.06928 294.93681 DYNA PROP> 21.11780 -3792.43742 2070.79116 17.27205 2933.96520 DYNA INTERN> 671.68298 925.94379 0.00000 385.00798 297.67577 DYNA EXTERN> -1809.74841 -3739.95574 0.00000 -2552.67564 0.00000 DYNA PRESS> 0.00000 -1955.97680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713100 UPDECI: Nonbond update at step 713120 UPDECI: Nonbond update at step 713140 UPDECI: Nonbond update at step 713160 UPDECI: Nonbond update at step 713180 DYNA> 713200 1426.40000 -3811.16361 2038.27479 -5849.43840 298.73497 DYNA PROP> 20.90004 -3791.35444 2095.57251 19.80917 2252.41133 DYNA INTERN> 656.48508 912.04579 0.00000 404.90608 302.73851 DYNA EXTERN> -1858.12113 -3722.97191 0.00000 -2544.52082 0.00000 DYNA PRESS> 0.00000 -1501.60756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 713200 1426.40000 -3811.16361 2038.27479 -5849.43840 298.73497 DYNA PROP> 20.90004 -3793.19808 2095.57251 17.96553 2252.41133 DYNA INTERN> 656.48508 912.04579 0.00000 404.90608 302.73851 DYNA EXTERN> -1858.12113 -3722.97191 0.00000 -2544.52082 0.00000 DYNA PRESS> 0.00000 -1501.60756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713200 UPDECI: Nonbond update at step 713220 UPDECI: Nonbond update at step 713240 UPDECI: Nonbond update at step 713260 UPDECI: Nonbond update at step 713280 DYNA> 713300 1426.60000 -3811.15087 2048.50333 -5859.65420 300.23410 DYNA PROP> 21.21049 -3791.66020 2106.17148 19.49066 2501.03121 DYNA INTERN> 690.76457 905.75766 0.00000 368.31194 298.55949 DYNA EXTERN> -1854.90518 -3733.24694 0.00000 -2534.89575 0.00000 DYNA PRESS> 0.00000 -1667.35414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713300 UPDECI: Nonbond update at step 713320 UPDECI: Nonbond update at step 713340 UPDECI: Nonbond update at step 713360 UPDECI: Nonbond update at step 713380 DYNA> 713400 1426.80000 -3809.71373 1997.43680 -5807.15053 292.74965 DYNA PROP> 21.66270 -3793.18287 2058.04959 16.53085 3082.92338 DYNA INTERN> 682.69352 950.83459 0.00000 386.29634 311.59881 DYNA EXTERN> -1829.70690 -3761.23814 0.00000 -2547.62875 0.00000 DYNA PRESS> 0.00000 -2055.28225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 713400 1426.80000 -3809.71373 1997.43680 -5807.15053 292.74965 DYNA PROP> 21.66270 -3790.60371 2058.04959 19.11002 3082.92338 DYNA INTERN> 682.69352 950.83459 0.00000 386.29634 311.59881 DYNA EXTERN> -1829.70690 -3761.23814 0.00000 -2547.62875 0.00000 DYNA PRESS> 0.00000 -2055.28225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713400 UPDECI: Nonbond update at step 713420 UPDECI: Nonbond update at step 713440 UPDECI: Nonbond update at step 713460 UPDECI: Nonbond update at step 713480 DYNA> 713500 1427.00000 -3813.39048 2032.41574 -5845.80621 297.87626 DYNA PROP> 21.07148 -3792.38537 2089.19307 21.00511 1722.37197 DYNA INTERN> 659.85847 955.91645 0.00000 387.97395 298.83898 DYNA EXTERN> -1830.04964 -3770.37358 0.00000 -2547.97085 0.00000 DYNA PRESS> 0.00000 -1148.24798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713500 UPDECI: Nonbond update at step 713520 UPDECI: Nonbond update at step 713540 UPDECI: Nonbond update at step 713560 UPDECI: Nonbond update at step 713580 DYNA> 713600 1427.20000 -3810.33553 2017.07096 -5827.40649 295.62728 DYNA PROP> 21.44014 -3791.40764 2075.78964 18.92789 1662.71703 DYNA INTERN> 676.31484 940.50247 0.00000 375.13857 281.47889 DYNA EXTERN> -1804.28801 -3760.90058 0.00000 -2535.65268 0.00000 DYNA PRESS> 0.00000 -1108.47802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 713600 1427.20000 -3810.33553 2017.07096 -5827.40649 295.62728 DYNA PROP> 21.44014 -3796.34308 2075.78964 13.99245 1662.71703 DYNA INTERN> 676.31484 940.50247 0.00000 375.13857 281.47889 DYNA EXTERN> -1804.28801 -3760.90058 0.00000 -2535.65268 0.00000 DYNA PRESS> 0.00000 -1108.47802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713600 UPDECI: Nonbond update at step 713620 UPDECI: Nonbond update at step 713640 UPDECI: Nonbond update at step 713660 UPDECI: Nonbond update at step 713680 DYNA> 713700 1427.40000 -3809.54276 2039.83705 -5849.37980 298.96394 DYNA PROP> 20.96434 -3790.06946 2097.84178 19.47330 1114.81616 DYNA INTERN> 640.35162 981.02607 0.00000 363.75579 322.15837 DYNA EXTERN> -1850.14856 -3776.33729 0.00000 -2530.18580 0.00000 DYNA PRESS> 0.00000 -743.21077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713700 UPDECI: Nonbond update at step 713720 UPDECI: Nonbond update at step 713740 UPDECI: Nonbond update at step 713760 UPDECI: Nonbond update at step 713780 DYNA> 713800 1427.60000 -3810.34281 2034.00069 -5844.34350 298.10855 DYNA PROP> 20.82223 -3789.85011 2090.66551 20.49270 1991.94821 DYNA INTERN> 633.14556 953.81122 0.00000 383.78080 307.78233 DYNA EXTERN> -1879.48833 -3712.21157 0.00000 -2531.16351 0.00000 DYNA PRESS> 0.00000 -1327.96548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 713800 1427.60000 -3810.34281 2034.00069 -5844.34350 298.10855 DYNA PROP> 20.82223 -3788.42998 2090.66551 21.91284 1991.94821 DYNA INTERN> 633.14556 953.81122 0.00000 383.78080 307.78233 DYNA EXTERN> -1879.48833 -3712.21157 0.00000 -2531.16351 0.00000 DYNA PRESS> 0.00000 -1327.96548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713800 UPDECI: Nonbond update at step 713820 UPDECI: Nonbond update at step 713840 UPDECI: Nonbond update at step 713860 UPDECI: Nonbond update at step 713880 DYNA> 713900 1427.80000 -3809.60269 2044.10961 -5853.71230 299.59014 DYNA PROP> 20.73240 -3789.61382 2100.84619 19.98887 650.47954 DYNA INTERN> 609.26678 944.38772 0.00000 365.27025 305.26411 DYNA EXTERN> -1826.95656 -3719.06725 0.00000 -2531.87735 0.00000 DYNA PRESS> 0.00000 -433.65303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 713900 UPDECI: Nonbond update at step 713920 UPDECI: Nonbond update at step 713940 UPDECI: Nonbond update at step 713960 UPDECI: Nonbond update at step 713980 DYNA> 714000 1428.00000 -3809.15920 2036.56034 -5845.71954 298.48370 DYNA PROP> 21.19451 -3790.21190 2094.08549 18.94730 3254.75741 DYNA INTERN> 676.04327 921.96910 0.00000 388.44739 298.01581 DYNA EXTERN> -1858.31243 -3727.77439 0.00000 -2544.10828 0.00000 DYNA PRESS> 0.00000 -2169.83827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1428.00000 -3810.56400 2033.13299 -5843.69699 297.98138 AVER PROP> 21.11316 -3791.30145 2090.93141 19.26256 2048.56782 AVER INTERN> 662.20494 941.62051 0.00000 378.78160 297.90109 AVER EXTERN> -1846.63577 -3736.81432 0.00000 -2540.75504 0.00000 AVER PRESS> 0.00000 -1365.71188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1428.00000 1.60571 25.15443 25.87986 3.68670 FLUC PROP> 0.26068 1.06173 24.46022 1.30577 793.99123 FLUC INTERN> 18.77791 18.72653 0.00000 11.48788 11.37041 FLUC EXTERN> 18.28349 21.78918 0.00000 8.02650 0.00000 FLUC PRESS> 0.00000 529.32748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.77198079E-03 2.77198079E-03 E AT STEP 0 : -3792.6888 -3792.6888 CORR. COEFFICIENT : 0.75367491 0.75367491 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 714000 1428.00000 -3809.15920 2036.56034 -5845.71954 298.48370 DYNA PROP> 21.19451 -3796.00526 2094.08549 13.15394 3254.75741 DYNA INTERN> 676.04327 921.96910 0.00000 388.44739 298.01581 DYNA EXTERN> -1858.31243 -3727.77439 0.00000 -2544.10828 0.00000 DYNA PRESS> 0.00000 -2169.83827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714000 UPDECI: Nonbond update at step 714020 UPDECI: Nonbond update at step 714040 UPDECI: Nonbond update at step 714060 UPDECI: Nonbond update at step 714080 DYNA> 714100 1428.20000 -3808.89930 2031.92216 -5840.82145 297.80392 DYNA PROP> 21.17164 -3790.72839 2090.72602 18.17090 2459.62732 DYNA INTERN> 641.57832 947.54747 0.00000 376.93202 299.26076 DYNA EXTERN> -1835.94790 -3716.91500 0.00000 -2553.27713 0.00000 DYNA PRESS> 0.00000 -1639.75155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714100 UPDECI: Nonbond update at step 714120 UPDECI: Nonbond update at step 714140 UPDECI: Nonbond update at step 714160 UPDECI: Nonbond update at step 714180 DYNA> 714200 1428.40000 -3808.03382 2016.26468 -5824.29850 295.50911 DYNA PROP> 21.03533 -3790.05483 2074.90833 17.97900 1064.05316 DYNA INTERN> 647.60104 941.71391 0.00000 381.36522 311.18059 DYNA EXTERN> -1856.71430 -3697.10645 0.00000 -2552.33851 0.00000 DYNA PRESS> 0.00000 -709.36877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 714200 1428.40000 -3808.03382 2016.26468 -5824.29850 295.50911 DYNA PROP> 21.03533 -3788.80365 2074.90833 19.23017 1064.05316 DYNA INTERN> 647.60104 941.71391 0.00000 381.36522 311.18059 DYNA EXTERN> -1856.71430 -3697.10645 0.00000 -2552.33851 0.00000 DYNA PRESS> 0.00000 -709.36877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714200 UPDECI: Nonbond update at step 714220 UPDECI: Nonbond update at step 714240 UPDECI: Nonbond update at step 714260 UPDECI: Nonbond update at step 714280 DYNA> 714300 1428.60000 -3809.63580 2036.85965 -5846.49545 298.52757 DYNA PROP> 21.33427 -3791.07070 2094.96157 18.56510 3160.04874 DYNA INTERN> 698.31000 904.05629 0.00000 381.08734 300.16446 DYNA EXTERN> -1849.36403 -3732.41946 0.00000 -2548.33005 0.00000 DYNA PRESS> 0.00000 -2106.69916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714300 UPDECI: Nonbond update at step 714320 UPDECI: Nonbond update at step 714340 UPDECI: Nonbond update at step 714360 UPDECI: Nonbond update at step 714380 DYNA> 714400 1428.80000 -3809.90157 2037.65343 -5847.55499 298.64391 DYNA PROP> 21.11398 -3790.87977 2095.42235 19.02180 176.42102 DYNA INTERN> 658.52871 920.23830 0.00000 380.73709 319.36419 DYNA EXTERN> -1822.25220 -3758.92527 0.00000 -2545.24582 0.00000 DYNA PRESS> 0.00000 -117.61401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 714400 1428.80000 -3809.90157 2037.65343 -5847.55499 298.64391 DYNA PROP> 21.11398 -3788.70395 2095.42235 21.19762 176.42102 DYNA INTERN> 658.52871 920.23830 0.00000 380.73709 319.36419 DYNA EXTERN> -1822.25220 -3758.92527 0.00000 -2545.24582 0.00000 DYNA PRESS> 0.00000 -117.61401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714400 UPDECI: Nonbond update at step 714420 UPDECI: Nonbond update at step 714440 UPDECI: Nonbond update at step 714460 UPDECI: Nonbond update at step 714480 DYNA> 714500 1429.00000 -3808.53215 2051.04260 -5859.57475 300.60626 DYNA PROP> 21.40904 -3791.25505 2110.12142 17.27710 3184.37420 DYNA INTERN> 684.17633 921.31002 0.00000 382.39463 303.59793 DYNA EXTERN> -1831.31660 -3771.57529 0.00000 -2548.16177 0.00000 DYNA PRESS> 0.00000 -2122.91614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714500 UPDECI: Nonbond update at step 714520 UPDECI: Nonbond update at step 714540 UPDECI: Nonbond update at step 714560 UPDECI: Nonbond update at step 714580 DYNA> 714600 1429.20000 -3810.08768 2024.72767 -5834.81535 296.74947 DYNA PROP> 21.13743 -3790.63114 2082.65403 19.45654 1593.82026 DYNA INTERN> 660.90710 938.87229 0.00000 400.94642 291.78843 DYNA EXTERN> -1820.08535 -3763.20181 0.00000 -2544.04243 0.00000 DYNA PRESS> 0.00000 -1062.54684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 714600 1429.20000 -3810.08768 2024.72767 -5834.81535 296.74947 DYNA PROP> 21.13743 -3782.60003 2082.65403 27.48765 1593.82026 DYNA INTERN> 660.90710 938.87229 0.00000 400.94642 291.78843 DYNA EXTERN> -1820.08535 -3763.20181 0.00000 -2544.04243 0.00000 DYNA PRESS> 0.00000 -1062.54684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714600 UPDECI: Nonbond update at step 714620 UPDECI: Nonbond update at step 714640 UPDECI: Nonbond update at step 714660 UPDECI: Nonbond update at step 714680 DYNA> 714700 1429.40000 -3807.65251 2017.29138 -5824.94389 295.65959 DYNA PROP> 21.25470 -3789.57950 2075.95789 18.07302 400.03298 DYNA INTERN> 632.62686 957.82383 0.00000 380.00069 324.99143 DYNA EXTERN> -1812.38885 -3775.28389 0.00000 -2532.71396 0.00000 DYNA PRESS> 0.00000 -266.68865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714700 UPDECI: Nonbond update at step 714720 UPDECI: Nonbond update at step 714740 UPDECI: Nonbond update at step 714760 UPDECI: Nonbond update at step 714780 DYNA> 714800 1429.60000 -3810.58267 2053.81772 -5864.40039 301.01299 DYNA PROP> 21.05978 -3790.53390 2110.98101 20.04877 1097.48055 DYNA INTERN> 650.39502 920.20593 0.00000 376.95398 298.31966 DYNA EXTERN> -1826.53207 -3723.81865 0.00000 -2559.92427 0.00000 DYNA PRESS> 0.00000 -731.65370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 714800 1429.60000 -3810.58267 2053.81772 -5864.40039 301.01299 DYNA PROP> 21.05978 -3785.99396 2110.98101 24.58871 1097.48055 DYNA INTERN> 650.39502 920.20593 0.00000 376.95398 298.31966 DYNA EXTERN> -1826.53207 -3723.81865 0.00000 -2559.92427 0.00000 DYNA PRESS> 0.00000 -731.65370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714800 UPDECI: Nonbond update at step 714820 UPDECI: Nonbond update at step 714840 UPDECI: Nonbond update at step 714860 UPDECI: Nonbond update at step 714880 DYNA> 714900 1429.80000 -3808.32387 2026.20862 -5834.53249 296.96652 DYNA PROP> 21.53158 -3790.41608 2085.80811 17.90779 1536.04104 DYNA INTERN> 691.97186 933.03295 0.00000 385.55031 280.65297 DYNA EXTERN> -1835.60986 -3726.10975 0.00000 -2564.02097 0.00000 DYNA PRESS> 0.00000 -1024.02736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 714900 UPDECI: Nonbond update at step 714920 UPDECI: Nonbond update at step 714940 UPDECI: Nonbond update at step 714960 UPDECI: Nonbond update at step 714980 DYNA> 715000 1430.00000 -3809.30020 2018.16458 -5827.46478 295.78757 DYNA PROP> 21.49350 -3790.59506 2076.97556 18.70514 2424.08333 DYNA INTERN> 659.19751 949.53926 0.00000 378.26905 307.29483 DYNA EXTERN> -1795.87430 -3756.65225 0.00000 -2569.23889 0.00000 DYNA PRESS> 0.00000 -1616.05555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1430.00000 -3809.74582 2031.90435 -5841.65016 297.80130 AVER PROP> 21.06055 -3790.52059 2089.57344 19.22522 2154.89342 AVER INTERN> 660.48145 931.38224 0.00000 380.30306 306.23243 AVER EXTERN> -1837.13779 -3730.62234 0.00000 -2552.28921 0.00000 AVER PRESS> 0.00000 -1436.59562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1430.00000 1.18486 24.41532 25.12607 3.57837 FLUC PROP> 0.22864 0.50570 23.70844 1.18738 803.63269 FLUC INTERN> 18.03548 20.58154 0.00000 11.84852 12.10469 FLUC EXTERN> 19.70434 24.50783 0.00000 10.20562 0.00000 FLUC PRESS> 0.00000 535.75512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.64731987E-04 2.64731987E-04 E AT STEP 0 : -3790.6531 -3790.6531 CORR. COEFFICIENT : 0.15111904 0.15111904 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 715000 1430.00000 -3809.30020 2018.16458 -5827.46478 295.78757 DYNA PROP> 21.49350 -3788.00046 2076.97556 21.29974 2424.08333 DYNA INTERN> 659.19751 949.53926 0.00000 378.26905 307.29483 DYNA EXTERN> -1795.87430 -3756.65225 0.00000 -2569.23889 0.00000 DYNA PRESS> 0.00000 -1616.05555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715000 UPDECI: Nonbond update at step 715020 UPDECI: Nonbond update at step 715040 UPDECI: Nonbond update at step 715060 UPDECI: Nonbond update at step 715080 DYNA> 715100 1430.20000 -3808.99278 2043.80789 -5852.80067 299.54592 DYNA PROP> 21.23114 -3790.52864 2102.44979 18.46414 3068.96526 DYNA INTERN> 690.78303 927.82534 0.00000 384.71548 299.24445 DYNA EXTERN> -1840.81208 -3748.25384 0.00000 -2566.30305 0.00000 DYNA PRESS> 0.00000 -2045.97684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715100 UPDECI: Nonbond update at step 715120 UPDECI: Nonbond update at step 715140 UPDECI: Nonbond update at step 715160 UPDECI: Nonbond update at step 715180 DYNA> 715200 1430.40000 -3812.24480 2076.43021 -5888.67501 304.32713 DYNA PROP> 20.73204 -3790.05270 2132.21820 22.19210 3324.37803 DYNA INTERN> 657.04298 933.78582 0.00000 372.65062 279.51667 DYNA EXTERN> -1834.55654 -3752.72422 0.00000 -2544.39034 0.00000 DYNA PRESS> 0.00000 -2216.25202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 715200 1430.40000 -3812.24480 2076.43021 -5888.67501 304.32713 DYNA PROP> 20.73204 -3792.15436 2132.21820 20.09044 3324.37803 DYNA INTERN> 657.04298 933.78582 0.00000 372.65062 279.51667 DYNA EXTERN> -1834.55654 -3752.72422 0.00000 -2544.39034 0.00000 DYNA PRESS> 0.00000 -2216.25202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715200 UPDECI: Nonbond update at step 715220 UPDECI: Nonbond update at step 715240 UPDECI: Nonbond update at step 715260 UPDECI: Nonbond update at step 715280 DYNA> 715300 1430.60000 -3807.38900 2018.72244 -5826.11144 295.86933 DYNA PROP> 21.42554 -3789.05890 2078.12280 18.33011 1376.16737 DYNA INTERN> 662.56845 961.86414 0.00000 394.22443 270.93896 DYNA EXTERN> -1852.49333 -3728.12846 0.00000 -2535.08564 0.00000 DYNA PRESS> 0.00000 -917.44491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715300 UPDECI: Nonbond update at step 715320 UPDECI: Nonbond update at step 715340 UPDECI: Nonbond update at step 715360 UPDECI: Nonbond update at step 715380 DYNA> 715400 1430.80000 -3808.55888 2072.64614 -5881.20502 303.77253 DYNA PROP> 21.16356 -3787.89479 2130.38885 20.66408 855.88556 DYNA INTERN> 681.20238 898.32590 0.00000 351.12029 295.46008 DYNA EXTERN> -1908.99271 -3668.47422 0.00000 -2529.84674 0.00000 DYNA PRESS> 0.00000 -570.59037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 715400 1430.80000 -3808.55888 2072.64614 -5881.20502 303.77253 DYNA PROP> 21.16356 -3789.06584 2130.38885 19.49304 855.88556 DYNA INTERN> 681.20238 898.32590 0.00000 351.12029 295.46008 DYNA EXTERN> -1908.99271 -3668.47422 0.00000 -2529.84674 0.00000 DYNA PRESS> 0.00000 -570.59037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715400 UPDECI: Nonbond update at step 715420 UPDECI: Nonbond update at step 715440 UPDECI: Nonbond update at step 715460 UPDECI: Nonbond update at step 715480 DYNA> 715500 1431.00000 -3807.65790 2021.89594 -5829.55383 296.33445 DYNA PROP> 21.40318 -3788.67003 2080.94150 18.98787 1320.79119 DYNA INTERN> 674.23712 931.99516 0.00000 364.38625 301.75434 DYNA EXTERN> -1861.79333 -3729.45367 0.00000 -2510.67971 0.00000 DYNA PRESS> 0.00000 -880.52746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715500 UPDECI: Nonbond update at step 715520 UPDECI: Nonbond update at step 715540 UPDECI: Nonbond update at step 715560 UPDECI: Nonbond update at step 715580 DYNA> 715600 1431.20000 -3809.02414 2066.52398 -5875.54812 302.87525 DYNA PROP> 20.74829 -3787.23966 2122.65185 21.78447 1347.51289 DYNA INTERN> 636.37437 942.14455 0.00000 369.16208 304.36847 DYNA EXTERN> -1880.89787 -3730.96353 0.00000 -2515.73619 0.00000 DYNA PRESS> 0.00000 -898.34193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 715600 1431.20000 -3809.02414 2066.52398 -5875.54812 302.87525 DYNA PROP> 20.74829 -3786.26350 2122.65185 22.76064 1347.51289 DYNA INTERN> 636.37437 942.14455 0.00000 369.16208 304.36847 DYNA EXTERN> -1880.89787 -3730.96353 0.00000 -2515.73619 0.00000 DYNA PRESS> 0.00000 -898.34193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715600 UPDECI: Nonbond update at step 715620 UPDECI: Nonbond update at step 715640 UPDECI: Nonbond update at step 715660 UPDECI: Nonbond update at step 715680 DYNA> 715700 1431.40000 -3805.70703 2027.51598 -5833.22301 297.15813 DYNA PROP> 21.37245 -3787.14534 2086.43003 18.56169 2287.54793 DYNA INTERN> 682.99873 941.12790 0.00000 363.49741 313.03880 DYNA EXTERN> -1873.03891 -3742.47451 0.00000 -2518.37243 0.00000 DYNA PRESS> 0.00000 -1525.03195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715700 UPDECI: Nonbond update at step 715720 UPDECI: Nonbond update at step 715740 UPDECI: Nonbond update at step 715760 UPDECI: Nonbond update at step 715780 DYNA> 715800 1431.60000 -3806.09280 2064.00722 -5870.10002 302.50639 DYNA PROP> 21.33357 -3787.56390 2122.50789 18.52890 3134.09984 DYNA INTERN> 673.91895 919.61450 0.00000 370.39338 313.77336 DYNA EXTERN> -1875.86995 -3736.91932 0.00000 -2535.01094 0.00000 DYNA PRESS> 0.00000 -2089.39989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 715800 1431.60000 -3806.09280 2064.00722 -5870.10002 302.50639 DYNA PROP> 21.33357 -3785.86171 2122.50789 20.23108 3134.09984 DYNA INTERN> 673.91895 919.61450 0.00000 370.39338 313.77336 DYNA EXTERN> -1875.86995 -3736.91932 0.00000 -2535.01094 0.00000 DYNA PRESS> 0.00000 -2089.39989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715800 UPDECI: Nonbond update at step 715820 UPDECI: Nonbond update at step 715840 UPDECI: Nonbond update at step 715860 UPDECI: Nonbond update at step 715880 DYNA> 715900 1431.80000 -3807.83801 2086.36886 -5894.20687 305.78377 DYNA PROP> 20.71525 -3786.99665 2142.65251 20.84136 1859.41291 DYNA INTERN> 612.62341 907.77985 0.00000 355.67623 311.20424 DYNA EXTERN> -1857.13101 -3703.69026 0.00000 -2520.66934 0.00000 DYNA PRESS> 0.00000 -1239.60861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 715900 UPDECI: Nonbond update at step 715920 UPDECI: Nonbond update at step 715940 UPDECI: Nonbond update at step 715960 UPDECI: Nonbond update at step 715980 DYNA> 716000 1432.00000 -3806.52977 2037.89188 -5844.42166 298.67885 DYNA PROP> 21.13959 -3788.49342 2096.73256 18.03635 1423.57479 DYNA INTERN> 670.27773 911.30613 0.00000 374.46875 303.34467 DYNA EXTERN> -1820.38021 -3743.40211 0.00000 -2540.03662 0.00000 DYNA PRESS> 0.00000 -949.04986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1432.00000 -3807.82473 2032.71706 -5840.54179 297.92042 AVER PROP> 21.14612 -3788.44650 2090.85940 19.37823 1961.76865 AVER INTERN> 664.88642 936.03155 0.00000 373.57434 302.95598 AVER EXTERN> -1861.09188 -3724.87439 0.00000 -2532.02381 0.00000 AVER PRESS> 0.00000 -1307.84577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1432.00000 1.63854 23.87403 24.61484 3.49904 FLUC PROP> 0.22946 1.20943 23.22494 1.20327 761.57154 FLUC INTERN> 18.01389 20.74878 0.00000 12.66599 12.50635 FLUC EXTERN> 21.74150 19.01062 0.00000 17.33951 0.00000 FLUC PRESS> 0.00000 507.71436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.67166479E-03 3.67166479E-03 E AT STEP 0 : -3790.2842 -3790.2842 CORR. COEFFICIENT : 0.87638138 0.87638138 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 716000 1432.00000 -3806.52977 2037.89188 -5844.42166 298.67885 DYNA PROP> 21.13959 -3790.08123 2096.73256 16.44854 1423.57479 DYNA INTERN> 670.27773 911.30613 0.00000 374.46875 303.34467 DYNA EXTERN> -1820.38021 -3743.40211 0.00000 -2540.03662 0.00000 DYNA PRESS> 0.00000 -949.04986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716000 UPDECI: Nonbond update at step 716020 UPDECI: Nonbond update at step 716040 UPDECI: Nonbond update at step 716060 UPDECI: Nonbond update at step 716080 DYNA> 716100 1432.20000 -3808.29753 2021.94220 -5830.23973 296.34123 DYNA PROP> 21.16915 -3788.92879 2079.50625 19.36874 1900.91989 DYNA INTERN> 668.14643 917.17138 0.00000 369.90766 315.70456 DYNA EXTERN> -1819.26017 -3726.33034 0.00000 -2555.57925 0.00000 DYNA PRESS> 0.00000 -1267.27992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716100 UPDECI: Nonbond update at step 716120 UPDECI: Nonbond update at step 716140 UPDECI: Nonbond update at step 716160 UPDECI: Nonbond update at step 716180 DYNA> 716200 1432.40000 -3808.40227 2076.31743 -5884.71970 304.31060 DYNA PROP> 20.92782 -3788.74490 2133.76678 19.65736 2705.63700 DYNA INTERN> 652.35749 929.96821 0.00000 370.88634 291.70078 DYNA EXTERN> -1866.51475 -3706.14022 0.00000 -2556.97754 0.00000 DYNA PRESS> 0.00000 -1803.75800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 716200 1432.40000 -3808.40227 2076.31743 -5884.71970 304.31060 DYNA PROP> 20.92782 -3787.81569 2133.76678 20.58658 2705.63700 DYNA INTERN> 652.35749 929.96821 0.00000 370.88634 291.70078 DYNA EXTERN> -1866.51475 -3706.14022 0.00000 -2556.97754 0.00000 DYNA PRESS> 0.00000 -1803.75800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716200 UPDECI: Nonbond update at step 716220 UPDECI: Nonbond update at step 716240 UPDECI: Nonbond update at step 716260 UPDECI: Nonbond update at step 716280 DYNA> 716300 1432.60000 -3806.66883 2048.60996 -5855.27879 300.24972 DYNA PROP> 21.22935 -3788.08716 2107.33856 18.58167 2007.60141 DYNA INTERN> 672.58135 922.36778 0.00000 381.97970 305.83753 DYNA EXTERN> -1833.19850 -3776.31340 0.00000 -2528.53325 0.00000 DYNA PRESS> 0.00000 -1338.40094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716300 UPDECI: Nonbond update at step 716320 UPDECI: Nonbond update at step 716340 UPDECI: Nonbond update at step 716360 UPDECI: Nonbond update at step 716380 DYNA> 716400 1432.80000 -3807.00385 2038.16736 -5845.17121 298.71923 DYNA PROP> 21.17744 -3787.68859 2096.39887 19.31526 2480.42280 DYNA INTERN> 660.83707 954.62510 0.00000 374.20164 259.64444 DYNA EXTERN> -1833.00578 -3716.33935 0.00000 -2545.13434 0.00000 DYNA PRESS> 0.00000 -1653.61520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 716400 1432.80000 -3807.00385 2038.16736 -5845.17121 298.71923 DYNA PROP> 21.17744 -3789.05652 2096.39887 17.94733 2480.42280 DYNA INTERN> 660.83707 954.62510 0.00000 374.20164 259.64444 DYNA EXTERN> -1833.00578 -3716.33935 0.00000 -2545.13434 0.00000 DYNA PRESS> 0.00000 -1653.61520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716400 UPDECI: Nonbond update at step 716420 UPDECI: Nonbond update at step 716440 UPDECI: Nonbond update at step 716460 UPDECI: Nonbond update at step 716480 DYNA> 716500 1433.00000 -3809.64589 2044.40522 -5854.05111 299.63347 DYNA PROP> 20.81688 -3787.50955 2100.34463 22.13634 1473.48870 DYNA INTERN> 650.10294 919.40042 0.00000 400.36075 298.84097 DYNA EXTERN> -1834.48566 -3744.09921 0.00000 -2544.17131 0.00000 DYNA PRESS> 0.00000 -982.32580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716500 UPDECI: Nonbond update at step 716520 UPDECI: Nonbond update at step 716540 UPDECI: Nonbond update at step 716560 UPDECI: Nonbond update at step 716580 DYNA> 716600 1433.20000 -3806.45774 2017.79854 -5824.25628 295.73392 DYNA PROP> 21.00630 -3787.00637 2075.44407 19.45137 1591.36636 DYNA INTERN> 636.90569 965.18827 0.00000 373.52532 318.85033 DYNA EXTERN> -1860.25240 -3705.79598 0.00000 -2552.67751 0.00000 DYNA PRESS> 0.00000 -1060.91091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 716600 1433.20000 -3806.45774 2017.79854 -5824.25628 295.73392 DYNA PROP> 21.00630 -3780.99593 2075.44407 25.46181 1591.36636 DYNA INTERN> 636.90569 965.18827 0.00000 373.52532 318.85033 DYNA EXTERN> -1860.25240 -3705.79598 0.00000 -2552.67751 0.00000 DYNA PRESS> 0.00000 -1060.91091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716600 UPDECI: Nonbond update at step 716620 UPDECI: Nonbond update at step 716640 UPDECI: Nonbond update at step 716660 UPDECI: Nonbond update at step 716680 DYNA> 716700 1433.40000 -3806.03798 2051.78770 -5857.82569 300.71546 DYNA PROP> 21.27897 -3786.78024 2110.28363 19.25774 1745.66764 DYNA INTERN> 668.55526 923.38416 0.00000 374.89334 302.01487 DYNA EXTERN> -1839.29337 -3748.44766 0.00000 -2538.93228 0.00000 DYNA PRESS> 0.00000 -1163.77842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716700 UPDECI: Nonbond update at step 716720 UPDECI: Nonbond update at step 716740 UPDECI: Nonbond update at step 716760 UPDECI: Nonbond update at step 716780 DYNA> 716800 1433.60000 -3804.73482 1998.02779 -5802.76261 292.83627 DYNA PROP> 21.47543 -3786.47031 2057.55626 18.26451 2615.06189 DYNA INTERN> 688.08679 918.41113 0.00000 380.08086 319.74073 DYNA EXTERN> -1853.52355 -3713.48077 0.00000 -2542.07780 0.00000 DYNA PRESS> 0.00000 -1743.37460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 716800 1433.60000 -3804.73482 1998.02779 -5802.76261 292.83627 DYNA PROP> 21.47543 -3788.98196 2057.55626 15.75286 2615.06189 DYNA INTERN> 688.08679 918.41113 0.00000 380.08086 319.74073 DYNA EXTERN> -1853.52355 -3713.48077 0.00000 -2542.07780 0.00000 DYNA PRESS> 0.00000 -1743.37460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716800 UPDECI: Nonbond update at step 716820 UPDECI: Nonbond update at step 716840 UPDECI: Nonbond update at step 716860 UPDECI: Nonbond update at step 716880 DYNA> 716900 1433.80000 -3805.06755 2031.76274 -5836.83029 297.78055 DYNA PROP> 21.26563 -3785.64583 2090.35888 19.42172 2074.09145 DYNA INTERN> 646.66191 954.59142 0.00000 368.92463 303.25790 DYNA EXTERN> -1857.35120 -3714.18825 0.00000 -2538.72669 0.00000 DYNA PRESS> 0.00000 -1382.72763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 716900 UPDECI: Nonbond update at step 716920 UPDECI: Nonbond update at step 716940 UPDECI: Nonbond update at step 716960 UPDECI: Nonbond update at step 716980 DYNA> 717000 1434.00000 -3806.34271 2063.86825 -5870.21097 302.48602 DYNA PROP> 21.10724 -3785.81730 2121.22185 20.52541 1941.47214 DYNA INTERN> 667.47446 910.98624 0.00000 362.84659 313.82380 DYNA EXTERN> -1860.95588 -3746.81228 0.00000 -2517.57389 0.00000 DYNA PRESS> 0.00000 -1294.31476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1434.00000 -3806.83744 2029.06425 -5835.90170 297.38505 AVER PROP> 21.19027 -3787.46753 2087.17408 19.36991 2219.51036 AVER INTERN> 666.60600 934.79034 0.00000 376.11703 304.91841 AVER EXTERN> -1844.99290 -3729.30384 0.00000 -2544.03675 0.00000 AVER PRESS> 0.00000 -1479.67357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1434.00000 1.52361 25.52819 26.43145 3.74148 FLUC PROP> 0.22972 1.09538 24.82025 1.23781 699.10484 FLUC INTERN> 18.76971 22.14909 0.00000 11.19416 11.27561 FLUC EXTERN> 17.79964 21.53929 0.00000 10.48054 0.00000 FLUC PRESS> 0.00000 466.06989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.62440490E-03 3.62440490E-03 E AT STEP 0 : -3789.2815 -3789.2815 CORR. COEFFICIENT : 0.95517468 0.95517468 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 717000 1434.00000 -3806.34271 2063.86825 -5870.21097 302.48602 DYNA PROP> 21.10724 -3791.78243 2121.22185 14.56028 1941.47214 DYNA INTERN> 667.47446 910.98624 0.00000 362.84659 313.82380 DYNA EXTERN> -1860.95588 -3746.81228 0.00000 -2517.57389 0.00000 DYNA PRESS> 0.00000 -1294.31476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717000 UPDECI: Nonbond update at step 717020 UPDECI: Nonbond update at step 717040 UPDECI: Nonbond update at step 717060 UPDECI: Nonbond update at step 717080 DYNA> 717100 1434.20000 -3804.16918 2056.65080 -5860.81998 301.42821 DYNA PROP> 21.39646 -3785.50021 2115.27331 18.66897 1600.91942 DYNA INTERN> 695.64858 930.46897 0.00000 361.10560 285.22864 DYNA EXTERN> -1883.68134 -3726.55435 0.00000 -2523.03607 0.00000 DYNA PRESS> 0.00000 -1067.27961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717100 UPDECI: Nonbond update at step 717120 UPDECI: Nonbond update at step 717140 UPDECI: Nonbond update at step 717160 UPDECI: Nonbond update at step 717180 DYNA> 717200 1434.40000 -3805.40195 2033.62157 -5839.02352 298.05299 DYNA PROP> 21.28670 -3785.78596 2091.21532 19.61599 1340.90438 DYNA INTERN> 658.02871 936.27010 0.00000 368.83619 313.89774 DYNA EXTERN> -1877.43793 -3716.44745 0.00000 -2522.17088 0.00000 DYNA PRESS> 0.00000 -893.93625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 717200 1434.40000 -3805.40195 2033.62157 -5839.02352 298.05299 DYNA PROP> 21.28670 -3782.66784 2091.21532 22.73411 1340.90438 DYNA INTERN> 658.02871 936.27010 0.00000 368.83619 313.89774 DYNA EXTERN> -1877.43793 -3716.44745 0.00000 -2522.17088 0.00000 DYNA PRESS> 0.00000 -893.93625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717200 UPDECI: Nonbond update at step 717220 UPDECI: Nonbond update at step 717240 UPDECI: Nonbond update at step 717260 UPDECI: Nonbond update at step 717280 DYNA> 717300 1434.60000 -3805.62636 2045.06508 -5850.69144 299.73018 DYNA PROP> 21.17531 -3785.36330 2102.21732 20.26305 3030.62234 DYNA INTERN> 679.59359 899.54272 0.00000 363.30329 302.80377 DYNA EXTERN> -1852.31165 -3725.78109 0.00000 -2517.84206 0.00000 DYNA PRESS> 0.00000 -2020.41490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717300 UPDECI: Nonbond update at step 717320 UPDECI: Nonbond update at step 717340 UPDECI: Nonbond update at step 717360 UPDECI: Nonbond update at step 717380 DYNA> 717400 1434.80000 -3805.48376 2037.33906 -5842.82282 298.59783 DYNA PROP> 21.06361 -3785.72218 2094.77249 19.76158 300.92401 DYNA INTERN> 661.91380 961.60247 0.00000 378.50955 300.14091 DYNA EXTERN> -1861.50502 -3772.08945 0.00000 -2511.39509 0.00000 DYNA PRESS> 0.00000 -200.61601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 717400 1434.80000 -3805.48376 2037.33906 -5842.82282 298.59783 DYNA PROP> 21.06361 -3789.01899 2094.77249 16.46477 300.92401 DYNA INTERN> 661.91380 961.60247 0.00000 378.50955 300.14091 DYNA EXTERN> -1861.50502 -3772.08945 0.00000 -2511.39509 0.00000 DYNA PRESS> 0.00000 -200.61601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717400 UPDECI: Nonbond update at step 717420 UPDECI: Nonbond update at step 717440 UPDECI: Nonbond update at step 717460 UPDECI: Nonbond update at step 717480 DYNA> 717500 1435.00000 -3805.20399 2032.83107 -5838.03506 297.93713 DYNA PROP> 21.23247 -3785.44966 2090.01124 19.75433 2409.28870 DYNA INTERN> 679.34426 926.23593 0.00000 372.33878 318.17926 DYNA EXTERN> -1877.17395 -3725.29033 0.00000 -2531.66902 0.00000 DYNA PRESS> 0.00000 -1606.19247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717500 UPDECI: Nonbond update at step 717520 UPDECI: Nonbond update at step 717540 UPDECI: Nonbond update at step 717560 UPDECI: Nonbond update at step 717580 DYNA> 717600 1435.20000 -3804.02191 2035.30933 -5839.33123 298.30035 DYNA PROP> 21.33081 -3786.08427 2093.98013 17.93764 2942.33942 DYNA INTERN> 702.69161 951.42297 0.00000 355.04585 305.38431 DYNA EXTERN> -1867.74066 -3748.44067 0.00000 -2537.69463 0.00000 DYNA PRESS> 0.00000 -1961.55961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 717600 1435.20000 -3804.02191 2035.30933 -5839.33123 298.30035 DYNA PROP> 21.33081 -3790.48795 2093.98013 13.53395 2942.33942 DYNA INTERN> 702.69161 951.42297 0.00000 355.04585 305.38431 DYNA EXTERN> -1867.74066 -3748.44067 0.00000 -2537.69463 0.00000 DYNA PRESS> 0.00000 -1961.55961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717600 UPDECI: Nonbond update at step 717620 UPDECI: Nonbond update at step 717640 UPDECI: Nonbond update at step 717660 UPDECI: Nonbond update at step 717680 DYNA> 717700 1435.40000 -3804.94504 2035.09614 -5840.04118 298.26910 DYNA PROP> 21.16704 -3785.74813 2092.69770 19.19690 2114.34246 DYNA INTERN> 683.47038 948.90143 0.00000 359.48356 282.86705 DYNA EXTERN> -1824.81734 -3755.28602 0.00000 -2534.66023 0.00000 DYNA PRESS> 0.00000 -1409.56164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717700 UPDECI: Nonbond update at step 717720 UPDECI: Nonbond update at step 717740 UPDECI: Nonbond update at step 717760 UPDECI: Nonbond update at step 717780 DYNA> 717800 1435.60000 -3803.99222 1989.77981 -5793.77203 291.62742 DYNA PROP> 21.17546 -3785.14856 2048.27808 18.84366 1282.14607 DYNA INTERN> 641.35348 961.94647 0.00000 365.54383 331.19887 DYNA EXTERN> -1817.04079 -3748.28185 0.00000 -2528.49204 0.00000 DYNA PRESS> 0.00000 -854.76405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 717800 1435.60000 -3803.99222 1989.77981 -5793.77203 291.62742 DYNA PROP> 21.17546 -3777.92881 2048.27808 26.06342 1282.14607 DYNA INTERN> 641.35348 961.94647 0.00000 365.54383 331.19887 DYNA EXTERN> -1817.04079 -3748.28185 0.00000 -2528.49204 0.00000 DYNA PRESS> 0.00000 -854.76405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717800 UPDECI: Nonbond update at step 717820 UPDECI: Nonbond update at step 717840 UPDECI: Nonbond update at step 717860 UPDECI: Nonbond update at step 717880 DYNA> 717900 1435.80000 -3805.72506 2056.93369 -5862.65874 301.46967 DYNA PROP> 20.88321 -3785.18034 2113.49332 20.54472 1425.53679 DYNA INTERN> 634.44971 939.73938 0.00000 356.02824 302.02469 DYNA EXTERN> -1853.04986 -3702.06231 0.00000 -2539.78858 0.00000 DYNA PRESS> 0.00000 -950.35786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 717900 UPDECI: Nonbond update at step 717920 UPDECI: Nonbond update at step 717940 UPDECI: Nonbond update at step 717960 UPDECI: Nonbond update at step 717980 DYNA> 718000 1436.00000 -3804.37271 2029.98492 -5834.35763 297.51999 DYNA PROP> 21.28223 -3785.38443 2088.43599 18.98828 1715.60775 DYNA INTERN> 664.96656 926.62410 0.00000 371.02770 311.37970 DYNA EXTERN> -1839.41849 -3727.17615 0.00000 -2541.76105 0.00000 DYNA PRESS> 0.00000 -1143.73850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1436.00000 -3804.83575 2029.39975 -5834.23550 297.43422 AVER PROP> 21.17882 -3785.54836 2087.26051 19.28739 2032.89923 AVER INTERN> 666.39683 937.34864 0.00000 377.63980 302.26038 AVER EXTERN> -1854.18413 -3735.53815 0.00000 -2528.15886 0.00000 AVER PRESS> 0.00000 -1355.26615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1436.00000 1.11704 25.89791 26.60651 3.79567 FLUC PROP> 0.21517 0.34499 25.26622 1.16959 768.20915 FLUC INTERN> 18.89339 21.31821 0.00000 12.18975 11.53808 FLUC EXTERN> 22.18891 24.14339 0.00000 9.21879 0.00000 FLUC PRESS> 0.00000 512.13943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.02704521E-04 2.02704521E-04 E AT STEP 0 : -3785.6498 -3785.6498 CORR. COEFFICIENT : 0.16961434 0.16961434 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 718000 1436.00000 -3804.37271 2029.98492 -5834.35763 297.51999 DYNA PROP> 21.28223 -3784.95901 2088.43599 19.41370 1715.60775 DYNA INTERN> 664.96656 926.62410 0.00000 371.02770 311.37970 DYNA EXTERN> -1839.41849 -3727.17615 0.00000 -2541.76105 0.00000 DYNA PRESS> 0.00000 -1143.73850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718000 UPDECI: Nonbond update at step 718020 UPDECI: Nonbond update at step 718040 UPDECI: Nonbond update at step 718060 UPDECI: Nonbond update at step 718080 DYNA> 718100 1436.20000 -3803.31603 2010.84570 -5814.16173 294.71489 DYNA PROP> 21.17978 -3783.93707 2069.14336 19.37897 2212.51237 DYNA INTERN> 653.25878 930.84012 0.00000 361.00468 317.38089 DYNA EXTERN> -1842.69160 -3689.39426 0.00000 -2544.56035 0.00000 DYNA PRESS> 0.00000 -1475.00825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718100 UPDECI: Nonbond update at step 718120 UPDECI: Nonbond update at step 718140 UPDECI: Nonbond update at step 718160 UPDECI: Nonbond update at step 718180 DYNA> 718200 1436.40000 -3803.57439 2039.76997 -5843.34436 298.95411 DYNA PROP> 21.23481 -3784.66435 2098.07087 18.91004 3150.47767 DYNA INTERN> 664.49364 914.40400 0.00000 367.23289 313.71129 DYNA EXTERN> -1863.89144 -3686.09542 0.00000 -2553.19933 0.00000 DYNA PRESS> 0.00000 -2100.31845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 718200 1436.40000 -3803.57439 2039.76997 -5843.34436 298.95411 DYNA PROP> 21.23481 -3789.80627 2098.07087 13.76812 3150.47767 DYNA INTERN> 664.49364 914.40400 0.00000 367.23289 313.71129 DYNA EXTERN> -1863.89144 -3686.09542 0.00000 -2553.19933 0.00000 DYNA PRESS> 0.00000 -2100.31845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718200 UPDECI: Nonbond update at step 718220 UPDECI: Nonbond update at step 718240 UPDECI: Nonbond update at step 718260 UPDECI: Nonbond update at step 718280 DYNA> 718300 1436.60000 -3802.04649 2011.90285 -5813.94934 294.86983 DYNA PROP> 21.45188 -3784.01453 2071.24638 18.03196 1843.15498 DYNA INTERN> 664.55083 944.42732 0.00000 361.16337 297.43107 DYNA EXTERN> -1856.77777 -3683.61781 0.00000 -2541.12636 0.00000 DYNA PRESS> 0.00000 -1228.76998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718300 UPDECI: Nonbond update at step 718320 UPDECI: Nonbond update at step 718340 UPDECI: Nonbond update at step 718360 UPDECI: Nonbond update at step 718380 DYNA> 718400 1436.80000 -3803.22837 2046.36481 -5849.59318 299.92067 DYNA PROP> 21.14157 -3783.46245 2104.17557 19.76593 2063.87311 DYNA INTERN> 685.38299 895.26005 0.00000 376.44899 286.14988 DYNA EXTERN> -1883.01099 -3672.67925 0.00000 -2537.14485 0.00000 DYNA PRESS> 0.00000 -1375.91540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 718400 1436.80000 -3803.22837 2046.36481 -5849.59318 299.92067 DYNA PROP> 21.14157 -3783.25238 2104.17557 19.97600 2063.87311 DYNA INTERN> 685.38299 895.26005 0.00000 376.44899 286.14988 DYNA EXTERN> -1883.01099 -3672.67925 0.00000 -2537.14485 0.00000 DYNA PRESS> 0.00000 -1375.91540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718400 UPDECI: Nonbond update at step 718420 UPDECI: Nonbond update at step 718440 UPDECI: Nonbond update at step 718460 UPDECI: Nonbond update at step 718480 DYNA> 718500 1437.00000 -3803.45411 2009.18486 -5812.63897 294.47148 DYNA PROP> 21.02569 -3783.33902 2066.21345 20.11508 1302.56849 DYNA INTERN> 661.47001 946.05660 0.00000 368.06396 276.08549 DYNA EXTERN> -1862.43629 -3667.21982 0.00000 -2534.65891 0.00000 DYNA PRESS> 0.00000 -868.37900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718500 UPDECI: Nonbond update at step 718520 UPDECI: Nonbond update at step 718540 UPDECI: Nonbond update at step 718560 UPDECI: Nonbond update at step 718580 DYNA> 718600 1437.20000 -3804.70168 2089.21410 -5893.91578 306.20077 DYNA PROP> 20.43548 -3783.59321 2144.58149 21.10847 1488.96723 DYNA INTERN> 636.55549 898.25717 0.00000 358.99752 309.61568 DYNA EXTERN> -1888.25338 -3679.96749 0.00000 -2529.12078 0.00000 DYNA PRESS> 0.00000 -992.64482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 718600 1437.20000 -3804.70168 2089.21410 -5893.91578 306.20077 DYNA PROP> 20.43548 -3787.81451 2144.58149 16.88717 1488.96723 DYNA INTERN> 636.55549 898.25717 0.00000 358.99752 309.61568 DYNA EXTERN> -1888.25338 -3679.96749 0.00000 -2529.12078 0.00000 DYNA PRESS> 0.00000 -992.64482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718600 UPDECI: Nonbond update at step 718620 UPDECI: Nonbond update at step 718640 UPDECI: Nonbond update at step 718660 UPDECI: Nonbond update at step 718680 DYNA> 718700 1437.40000 -3803.52025 2004.07983 -5807.60008 293.72327 DYNA PROP> 20.94477 -3784.27458 2060.91751 19.24567 1818.64844 DYNA INTERN> 652.46418 924.08448 0.00000 369.67760 321.74468 DYNA EXTERN> -1855.28287 -3678.32290 0.00000 -2541.96525 0.00000 DYNA PRESS> 0.00000 -1212.43229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718700 UPDECI: Nonbond update at step 718720 UPDECI: Nonbond update at step 718740 UPDECI: Nonbond update at step 718760 UPDECI: Nonbond update at step 718780 DYNA> 718800 1437.60000 -3804.10656 2048.66556 -5852.77212 300.25787 DYNA PROP> 20.48268 -3783.98091 2104.60775 20.12566 1916.84638 DYNA INTERN> 628.96788 926.81232 0.00000 384.33286 302.96141 DYNA EXTERN> -1889.22825 -3669.37723 0.00000 -2537.24112 0.00000 DYNA PRESS> 0.00000 -1277.89759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 718800 1437.60000 -3804.10656 2048.66556 -5852.77212 300.25787 DYNA PROP> 20.48268 -3789.79905 2104.60775 14.30752 1916.84638 DYNA INTERN> 628.96788 926.81232 0.00000 384.33286 302.96141 DYNA EXTERN> -1889.22825 -3669.37723 0.00000 -2537.24112 0.00000 DYNA PRESS> 0.00000 -1277.89759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718800 UPDECI: Nonbond update at step 718820 UPDECI: Nonbond update at step 718840 UPDECI: Nonbond update at step 718860 UPDECI: Nonbond update at step 718880 DYNA> 718900 1437.80000 -3803.13776 2001.34798 -5804.48574 293.32288 DYNA PROP> 20.97944 -3784.12116 2058.03180 19.01660 2086.47413 DYNA INTERN> 670.86235 953.98580 0.00000 375.24841 288.90907 DYNA EXTERN> -1828.20023 -3732.29994 0.00000 -2532.99121 0.00000 DYNA PRESS> 0.00000 -1390.98275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 718900 UPDECI: Nonbond update at step 718920 UPDECI: Nonbond update at step 718940 UPDECI: Nonbond update at step 718960 UPDECI: Nonbond update at step 718980 DYNA> 719000 1438.00000 -3804.69155 2029.33477 -5834.02632 297.42470 DYNA PROP> 20.91951 -3785.05120 2085.56785 19.64034 2423.39504 DYNA INTERN> 645.76381 926.51931 0.00000 385.90282 300.55485 DYNA EXTERN> -1863.65626 -3674.42275 0.00000 -2554.68809 0.00000 DYNA PRESS> 0.00000 -1615.59670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1438.00000 -3803.27671 2021.61661 -5824.89332 296.29351 AVER PROP> 21.07267 -3784.09875 2079.15070 19.17796 2066.98467 AVER INTERN> 659.11477 931.48572 0.00000 373.30815 300.58542 AVER EXTERN> -1857.55307 -3691.68104 0.00000 -2540.15327 0.00000 AVER PRESS> 0.00000 -1377.98978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1438.00000 1.05485 23.64243 24.22123 3.46510 FLUC PROP> 0.25273 0.48355 23.08289 1.04640 682.70477 FLUC INTERN> 18.35864 21.71933 0.00000 12.91270 12.13062 FLUC EXTERN> 21.15212 21.91112 0.00000 7.09048 0.00000 FLUC PRESS> 0.00000 455.13651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.94754059E-05 -9.94754059E-05 E AT STEP 0 : -3784.0490 -3784.0490 CORR. COEFFICIENT : -5.93858195E-02 -5.93858195E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 719000 1438.00000 -3804.69155 2029.33477 -5834.02632 297.42470 DYNA PROP> 20.91951 -3788.77411 2085.56785 15.91744 2423.39504 DYNA INTERN> 645.76381 926.51931 0.00000 385.90282 300.55485 DYNA EXTERN> -1863.65626 -3674.42275 0.00000 -2554.68809 0.00000 DYNA PRESS> 0.00000 -1615.59670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719000 UPDECI: Nonbond update at step 719020 UPDECI: Nonbond update at step 719040 UPDECI: Nonbond update at step 719060 UPDECI: Nonbond update at step 719080 DYNA> 719100 1438.20000 -3804.71897 2006.34553 -5811.06450 294.05534 DYNA PROP> 20.98371 -3785.61770 2062.36666 19.10127 1735.46382 DYNA INTERN> 675.78906 934.19337 0.00000 393.98176 289.63640 DYNA EXTERN> -1847.84794 -3692.94158 0.00000 -2563.87557 0.00000 DYNA PRESS> 0.00000 -1156.97588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719100 UPDECI: Nonbond update at step 719120 UPDECI: Nonbond update at step 719140 UPDECI: Nonbond update at step 719160 UPDECI: Nonbond update at step 719180 DYNA> 719200 1438.40000 -3804.33110 2022.07369 -5826.40479 296.36050 DYNA PROP> 21.01644 -3785.26292 2079.00339 19.06818 1218.03858 DYNA INTERN> 645.61970 932.41992 0.00000 387.81305 300.60743 DYNA EXTERN> -1837.83581 -3704.73441 0.00000 -2550.29467 0.00000 DYNA PRESS> 0.00000 -812.02572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 719200 1438.40000 -3804.33110 2022.07369 -5826.40479 296.36050 DYNA PROP> 21.01644 -3793.87594 2079.00339 10.45516 1218.03858 DYNA INTERN> 645.61970 932.41992 0.00000 387.81305 300.60743 DYNA EXTERN> -1837.83581 -3704.73441 0.00000 -2550.29467 0.00000 DYNA PRESS> 0.00000 -812.02572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719200 UPDECI: Nonbond update at step 719220 UPDECI: Nonbond update at step 719240 UPDECI: Nonbond update at step 719260 UPDECI: Nonbond update at step 719280 DYNA> 719300 1438.60000 -3802.98080 2029.08586 -5832.06666 297.38822 DYNA PROP> 21.03834 -3784.78136 2087.22750 18.19944 1335.15280 DYNA INTERN> 644.23195 924.14386 0.00000 399.08496 311.54915 DYNA EXTERN> -1816.57411 -3753.54195 0.00000 -2540.96052 0.00000 DYNA PRESS> 0.00000 -890.10187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719300 UPDECI: Nonbond update at step 719320 UPDECI: Nonbond update at step 719340 UPDECI: Nonbond update at step 719360 UPDECI: Nonbond update at step 719380 DYNA> 719400 1438.80000 -3803.06871 2040.20861 -5843.27732 299.01840 DYNA PROP> 20.87346 -3784.65782 2098.01821 18.41089 650.49800 DYNA INTERN> 610.22351 969.20029 0.00000 393.19792 303.87653 DYNA EXTERN> -1842.17870 -3736.58882 0.00000 -2541.00806 0.00000 DYNA PRESS> 0.00000 -433.66534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 719400 1438.80000 -3803.06871 2040.20861 -5843.27732 299.01840 DYNA PROP> 20.87346 -3778.40772 2098.01821 24.66099 650.49800 DYNA INTERN> 610.22351 969.20029 0.00000 393.19792 303.87653 DYNA EXTERN> -1842.17870 -3736.58882 0.00000 -2541.00806 0.00000 DYNA PRESS> 0.00000 -433.66534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719400 UPDECI: Nonbond update at step 719420 UPDECI: Nonbond update at step 719440 UPDECI: Nonbond update at step 719460 UPDECI: Nonbond update at step 719480 DYNA> 719500 1439.00000 -3801.97101 2047.32627 -5849.29728 300.06158 DYNA PROP> 21.21364 -3783.83536 2106.08715 18.13565 2715.02055 DYNA INTERN> 651.49043 932.82350 0.00000 370.35698 301.52424 DYNA EXTERN> -1840.45692 -3740.07306 0.00000 -2524.96244 0.00000 DYNA PRESS> 0.00000 -1810.01370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719500 UPDECI: Nonbond update at step 719520 UPDECI: Nonbond update at step 719540 UPDECI: Nonbond update at step 719560 UPDECI: Nonbond update at step 719580 DYNA> 719600 1439.20000 -3802.33009 2045.69843 -5848.02852 299.82300 DYNA PROP> 21.11500 -3784.21851 2104.24228 18.11158 3941.85670 DYNA INTERN> 658.04439 935.65199 0.00000 405.50407 295.19674 DYNA EXTERN> -1881.34363 -3724.95546 0.00000 -2536.12662 0.00000 DYNA PRESS> 0.00000 -2627.90447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 719600 1439.20000 -3802.33009 2045.69843 -5848.02852 299.82300 DYNA PROP> 21.11500 -3777.54976 2104.24228 24.78034 3941.85670 DYNA INTERN> 658.04439 935.65199 0.00000 405.50407 295.19674 DYNA EXTERN> -1881.34363 -3724.95546 0.00000 -2536.12662 0.00000 DYNA PRESS> 0.00000 -2627.90447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719600 UPDECI: Nonbond update at step 719620 UPDECI: Nonbond update at step 719640 UPDECI: Nonbond update at step 719660 UPDECI: Nonbond update at step 719680 DYNA> 719700 1439.40000 -3803.36713 2001.33008 -5804.69722 293.32026 DYNA PROP> 21.22043 -3784.98915 2059.58191 18.37799 1269.99795 DYNA INTERN> 661.54504 953.38141 0.00000 376.40924 299.91115 DYNA EXTERN> -1856.24618 -3692.41836 0.00000 -2547.27950 0.00000 DYNA PRESS> 0.00000 -846.66530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719700 UPDECI: Nonbond update at step 719720 UPDECI: Nonbond update at step 719740 UPDECI: Nonbond update at step 719760 UPDECI: Nonbond update at step 719780 DYNA> 719800 1439.60000 -3803.53694 2019.67434 -5823.21128 296.00884 DYNA PROP> 21.31198 -3784.51060 2078.06325 19.02634 1669.68485 DYNA INTERN> 653.21622 934.39000 0.00000 392.38897 296.09943 DYNA EXTERN> -1877.31593 -3673.90959 0.00000 -2548.08038 0.00000 DYNA PRESS> 0.00000 -1113.12323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 719800 1439.60000 -3803.53694 2019.67434 -5823.21128 296.00884 DYNA PROP> 21.31198 -3779.55830 2078.06325 23.97864 1669.68485 DYNA INTERN> 653.21622 934.39000 0.00000 392.38897 296.09943 DYNA EXTERN> -1877.31593 -3673.90959 0.00000 -2548.08038 0.00000 DYNA PRESS> 0.00000 -1113.12323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719800 UPDECI: Nonbond update at step 719820 UPDECI: Nonbond update at step 719840 UPDECI: Nonbond update at step 719860 UPDECI: Nonbond update at step 719880 DYNA> 719900 1439.80000 -3800.55012 1987.65055 -5788.20067 291.31535 DYNA PROP> 21.61807 -3784.29556 2048.37646 16.25456 3498.37466 DYNA INTERN> 698.03021 919.21096 0.00000 392.43355 301.14437 DYNA EXTERN> -1865.53373 -3690.24890 0.00000 -2543.23713 0.00000 DYNA PRESS> 0.00000 -2332.24978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 719900 UPDECI: Nonbond update at step 719920 UPDECI: Nonbond update at step 719940 UPDECI: Nonbond update at step 719960 UPDECI: Nonbond update at step 719980 DYNA> 720000 1440.00000 -3804.54892 2063.76068 -5868.30959 302.47025 DYNA PROP> 20.84953 -3784.50486 2120.85937 20.04406 1344.56601 DYNA INTERN> 647.46633 949.39169 0.00000 349.02833 292.00505 DYNA EXTERN> -1830.52539 -3719.11188 0.00000 -2556.56372 0.00000 DYNA PRESS> 0.00000 -896.37734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1440.00000 -3803.75893 2024.50533 -5828.26426 296.71689 AVER PROP> 21.00352 -3784.63109 2081.88019 19.12783 2086.34720 AVER INTERN> 652.34371 935.43581 0.00000 383.68161 300.36112 AVER EXTERN> -1848.98180 -3707.40807 0.00000 -2543.69665 0.00000 AVER PRESS> 0.00000 -1390.89813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1440.00000 1.10728 24.39473 24.85206 3.57536 FLUC PROP> 0.20686 0.61349 23.82403 1.07110 791.67560 FLUC INTERN> 15.88735 19.58897 0.00000 14.12075 11.36476 FLUC EXTERN> 20.00788 23.79929 0.00000 10.88331 0.00000 FLUC PRESS> 0.00000 527.78373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.28541026E-03 1.28541026E-03 E AT STEP 0 : -3785.2744 -3785.2744 CORR. COEFFICIENT : 0.60484577 0.60484577 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 720000 1440.00000 -3804.54892 2063.76068 -5868.30959 302.47025 DYNA PROP> 20.84953 -3778.69404 2120.85937 25.85488 1344.56601 DYNA INTERN> 647.46633 949.39169 0.00000 349.02833 292.00505 DYNA EXTERN> -1830.52539 -3719.11188 0.00000 -2556.56372 0.00000 DYNA PRESS> 0.00000 -896.37734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720000 UPDECI: Nonbond update at step 720020 UPDECI: Nonbond update at step 720040 UPDECI: Nonbond update at step 720060 UPDECI: Nonbond update at step 720080 DYNA> 720100 1440.20000 -3803.29804 2004.52528 -5807.82332 293.78856 DYNA PROP> 21.37167 -3784.44423 2063.37031 18.85381 1977.25118 DYNA INTERN> 673.34996 953.55069 0.00000 352.61194 288.13184 DYNA EXTERN> -1835.89682 -3679.55908 0.00000 -2560.01185 0.00000 DYNA PRESS> 0.00000 -1318.16745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720100 UPDECI: Nonbond update at step 720120 UPDECI: Nonbond update at step 720140 UPDECI: Nonbond update at step 720160 UPDECI: Nonbond update at step 720180 DYNA> 720200 1440.40000 -3801.80754 2023.35902 -5825.16656 296.54888 DYNA PROP> 21.24446 -3783.77302 2082.36460 18.03453 2338.48583 DYNA INTERN> 651.42106 923.76778 0.00000 364.70045 324.11977 DYNA EXTERN> -1858.67135 -3699.73981 0.00000 -2530.76445 0.00000 DYNA PRESS> 0.00000 -1558.99055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 720200 1440.40000 -3801.80754 2023.35902 -5825.16656 296.54888 DYNA PROP> 21.24446 -3783.80908 2082.36460 17.99847 2338.48583 DYNA INTERN> 651.42106 923.76778 0.00000 364.70045 324.11977 DYNA EXTERN> -1858.67135 -3699.73981 0.00000 -2530.76445 0.00000 DYNA PRESS> 0.00000 -1558.99055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720200 UPDECI: Nonbond update at step 720220 UPDECI: Nonbond update at step 720240 UPDECI: Nonbond update at step 720260 UPDECI: Nonbond update at step 720280 DYNA> 720300 1440.60000 -3802.60382 2022.31435 -5824.91817 296.39577 DYNA PROP> 21.09340 -3783.24235 2080.58713 19.36147 2510.04884 DYNA INTERN> 672.14056 930.98293 0.00000 381.60529 307.42732 DYNA EXTERN> -1887.16698 -3695.71660 0.00000 -2534.19069 0.00000 DYNA PRESS> 0.00000 -1673.36589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720300 UPDECI: Nonbond update at step 720320 UPDECI: Nonbond update at step 720340 UPDECI: Nonbond update at step 720360 UPDECI: Nonbond update at step 720380 DYNA> 720400 1440.80000 -3801.19925 2031.35250 -5832.55175 297.72042 DYNA PROP> 21.37761 -3782.11445 2090.26314 19.08480 2099.88581 DYNA INTERN> 659.62128 931.34022 0.00000 352.95645 295.75791 DYNA EXTERN> -1875.67984 -3672.25330 0.00000 -2524.29447 0.00000 DYNA PRESS> 0.00000 -1399.92387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 720400 1440.80000 -3801.19925 2031.35250 -5832.55175 297.72042 DYNA PROP> 21.37761 -3779.81007 2090.26314 21.38918 2099.88581 DYNA INTERN> 659.62128 931.34022 0.00000 352.95645 295.75791 DYNA EXTERN> -1875.67984 -3672.25330 0.00000 -2524.29447 0.00000 DYNA PRESS> 0.00000 -1399.92387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720400 UPDECI: Nonbond update at step 720420 UPDECI: Nonbond update at step 720440 UPDECI: Nonbond update at step 720460 UPDECI: Nonbond update at step 720480 DYNA> 720500 1441.00000 -3803.32828 2039.55904 -5842.88732 298.92320 DYNA PROP> 21.08229 -3782.10789 2096.64910 21.22039 1630.08017 DYNA INTERN> 650.20848 930.97440 0.00000 381.57717 275.69236 DYNA EXTERN> -1872.69680 -3686.21041 0.00000 -2522.43252 0.00000 DYNA PRESS> 0.00000 -1086.72011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720500 UPDECI: Nonbond update at step 720520 UPDECI: Nonbond update at step 720540 UPDECI: Nonbond update at step 720560 UPDECI: Nonbond update at step 720580 DYNA> 720600 1441.20000 -3799.58349 1995.07171 -5794.65520 292.40302 DYNA PROP> 21.41912 -3781.88834 2054.78815 17.69515 388.58649 DYNA INTERN> 661.02309 932.92723 0.00000 384.04879 298.60131 DYNA EXTERN> -1879.42993 -3687.54886 0.00000 -2504.27684 0.00000 DYNA PRESS> 0.00000 -259.05766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 720600 1441.20000 -3799.58349 1995.07171 -5794.65520 292.40302 DYNA PROP> 21.41912 -3777.47643 2054.78815 22.10706 388.58649 DYNA INTERN> 661.02309 932.92723 0.00000 384.04879 298.60131 DYNA EXTERN> -1879.42993 -3687.54886 0.00000 -2504.27684 0.00000 DYNA PRESS> 0.00000 -259.05766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720600 UPDECI: Nonbond update at step 720620 UPDECI: Nonbond update at step 720640 UPDECI: Nonbond update at step 720660 UPDECI: Nonbond update at step 720680 DYNA> 720700 1441.40000 -3802.38472 2054.60332 -5856.98803 301.12813 DYNA PROP> 20.87502 -3781.94050 2112.04460 20.44422 1850.93788 DYNA INTERN> 644.67252 920.76759 0.00000 403.41870 300.61425 DYNA EXTERN> -1878.84637 -3725.55626 0.00000 -2522.05848 0.00000 DYNA PRESS> 0.00000 -1233.95859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720700 UPDECI: Nonbond update at step 720720 UPDECI: Nonbond update at step 720740 UPDECI: Nonbond update at step 720760 UPDECI: Nonbond update at step 720780 DYNA> 720800 1441.60000 -3801.64765 2070.22687 -5871.87452 303.41796 DYNA PROP> 21.15382 -3782.14777 2128.57069 19.49988 771.08377 DYNA INTERN> 627.49881 935.89090 0.00000 374.69954 316.70807 DYNA EXTERN> -1860.40569 -3740.95190 0.00000 -2525.31424 0.00000 DYNA PRESS> 0.00000 -514.05584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 720800 1441.60000 -3801.64765 2070.22687 -5871.87452 303.41796 DYNA PROP> 21.15382 -3775.53579 2128.57069 26.11186 771.08377 DYNA INTERN> 627.49881 935.89090 0.00000 374.69954 316.70807 DYNA EXTERN> -1860.40569 -3740.95190 0.00000 -2525.31424 0.00000 DYNA PRESS> 0.00000 -514.05584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720800 UPDECI: Nonbond update at step 720820 UPDECI: Nonbond update at step 720840 UPDECI: Nonbond update at step 720860 UPDECI: Nonbond update at step 720880 DYNA> 720900 1441.80000 -3800.55491 2060.13224 -5860.68715 301.93846 DYNA PROP> 21.33757 -3782.05393 2119.02868 18.50098 2491.94211 DYNA INTERN> 679.46608 932.87589 0.00000 350.02738 292.66026 DYNA EXTERN> -1868.06459 -3727.12792 0.00000 -2520.52426 0.00000 DYNA PRESS> 0.00000 -1661.29474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 720900 UPDECI: Nonbond update at step 720920 UPDECI: Nonbond update at step 720940 UPDECI: Nonbond update at step 720960 UPDECI: Nonbond update at step 720980 DYNA> 721000 1442.00000 -3804.25613 2094.88975 -5899.14588 307.03261 DYNA PROP> 20.71719 -3783.05559 2151.80271 21.20055 3537.89389 DYNA INTERN> 644.12184 938.95423 0.00000 361.09516 297.94484 DYNA EXTERN> -1872.12172 -3730.27260 0.00000 -2538.86764 0.00000 DYNA PRESS> 0.00000 -2358.59593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1442.00000 -3802.13009 2032.86511 -5834.99520 297.94212 AVER PROP> 21.18220 -3782.69445 2091.17949 19.43564 2092.68108 AVER INTERN> 660.75917 933.37211 0.00000 371.42141 299.05430 AVER EXTERN> -1866.42644 -3704.34548 0.00000 -2528.83027 0.00000 AVER PRESS> 0.00000 -1395.12072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1442.00000 1.38985 26.54717 26.98483 3.89082 FLUC PROP> 0.21579 0.89597 25.97192 1.21414 751.05017 FLUC INTERN> 17.96513 20.67820 0.00000 13.08509 13.73517 FLUC EXTERN> 27.11857 19.93461 0.00000 14.13419 0.00000 FLUC PRESS> 0.00000 500.70012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41707593E-03 2.41707593E-03 E AT STEP 0 : -3783.9042 -3783.9042 CORR. COEFFICIENT : 0.77876129 0.77876129 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 721000 1442.00000 -3804.25613 2094.88975 -5899.14588 307.03261 DYNA PROP> 20.71719 -3785.81799 2151.80271 18.43814 3537.89389 DYNA INTERN> 644.12184 938.95423 0.00000 361.09516 297.94484 DYNA EXTERN> -1872.12172 -3730.27260 0.00000 -2538.86764 0.00000 DYNA PRESS> 0.00000 -2358.59593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721000 UPDECI: Nonbond update at step 721020 UPDECI: Nonbond update at step 721040 UPDECI: Nonbond update at step 721060 UPDECI: Nonbond update at step 721080 DYNA> 721100 1442.20000 -3801.16180 2026.63427 -5827.79607 297.02891 DYNA PROP> 20.90127 -3782.91602 2085.47469 18.24578 2115.99020 DYNA INTERN> 621.04535 961.08847 0.00000 392.97749 319.72661 DYNA EXTERN> -1894.59584 -3685.90506 0.00000 -2542.13309 0.00000 DYNA PRESS> 0.00000 -1410.66013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721100 UPDECI: Nonbond update at step 721120 UPDECI: Nonbond update at step 721140 UPDECI: Nonbond update at step 721160 UPDECI: Nonbond update at step 721180 DYNA> 721200 1442.40000 -3801.95175 2034.28779 -5836.23954 298.15063 DYNA PROP> 21.16197 -3782.72880 2092.90027 19.22295 2221.88506 DYNA INTERN> 640.14908 938.10194 0.00000 367.27357 327.04983 DYNA EXTERN> -1852.68989 -3710.93439 0.00000 -2545.18969 0.00000 DYNA PRESS> 0.00000 -1481.25671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 721200 1442.40000 -3801.95175 2034.28779 -5836.23954 298.15063 DYNA PROP> 21.16197 -3778.95714 2092.90027 22.99461 2221.88506 DYNA INTERN> 640.14908 938.10194 0.00000 367.27357 327.04983 DYNA EXTERN> -1852.68989 -3710.93439 0.00000 -2545.18969 0.00000 DYNA PRESS> 0.00000 -1481.25671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721200 UPDECI: Nonbond update at step 721220 UPDECI: Nonbond update at step 721240 UPDECI: Nonbond update at step 721260 UPDECI: Nonbond update at step 721280 DYNA> 721300 1442.60000 -3804.40478 2049.48452 -5853.88930 300.37790 DYNA PROP> 20.92733 -3782.73730 2105.86098 21.66748 2482.86995 DYNA INTERN> 670.17580 921.78718 0.00000 377.67981 302.94760 DYNA EXTERN> -1868.82630 -3702.35545 0.00000 -2555.29795 0.00000 DYNA PRESS> 0.00000 -1655.24663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721300 UPDECI: Nonbond update at step 721320 UPDECI: Nonbond update at step 721340 UPDECI: Nonbond update at step 721360 UPDECI: Nonbond update at step 721380 DYNA> 721400 1442.80000 -3802.22131 2031.71641 -5833.93772 297.77376 DYNA PROP> 21.24666 -3783.53717 2090.66827 18.68414 1412.63070 DYNA INTERN> 640.35909 976.48459 0.00000 370.25251 288.69305 DYNA EXTERN> -1826.73355 -3726.58695 0.00000 -2556.40646 0.00000 DYNA PRESS> 0.00000 -941.75380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 721400 1442.80000 -3802.22131 2031.71641 -5833.93772 297.77376 DYNA PROP> 21.24666 -3783.95373 2090.66827 18.26758 1412.63070 DYNA INTERN> 640.35909 976.48459 0.00000 370.25251 288.69305 DYNA EXTERN> -1826.73355 -3726.58695 0.00000 -2556.40646 0.00000 DYNA PRESS> 0.00000 -941.75380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721400 UPDECI: Nonbond update at step 721420 UPDECI: Nonbond update at step 721440 UPDECI: Nonbond update at step 721460 UPDECI: Nonbond update at step 721480 DYNA> 721500 1443.00000 -3801.81631 2016.68220 -5818.49850 295.57031 DYNA PROP> 21.50186 -3782.76649 2076.03085 19.04981 3349.07653 DYNA INTERN> 686.99328 933.70369 0.00000 388.34522 290.74627 DYNA EXTERN> -1888.83203 -3676.69385 0.00000 -2552.76107 0.00000 DYNA PRESS> 0.00000 -2232.71769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721500 UPDECI: Nonbond update at step 721520 UPDECI: Nonbond update at step 721540 UPDECI: Nonbond update at step 721560 UPDECI: Nonbond update at step 721580 DYNA> 721600 1443.20000 -3800.75131 2018.89481 -5819.64612 295.89459 DYNA PROP> 21.35447 -3782.11840 2078.12409 18.63291 2252.84905 DYNA INTERN> 692.06067 947.53574 0.00000 376.52249 284.69565 DYNA EXTERN> -1887.72577 -3692.49995 0.00000 -2540.23494 0.00000 DYNA PRESS> 0.00000 -1501.89937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 721600 1443.20000 -3800.75131 2018.89481 -5819.64612 295.89459 DYNA PROP> 21.35447 -3784.84919 2078.12409 15.90212 2252.84905 DYNA INTERN> 692.06067 947.53574 0.00000 376.52249 284.69565 DYNA EXTERN> -1887.72577 -3692.49995 0.00000 -2540.23494 0.00000 DYNA PRESS> 0.00000 -1501.89937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721600 UPDECI: Nonbond update at step 721620 UPDECI: Nonbond update at step 721640 UPDECI: Nonbond update at step 721660 UPDECI: Nonbond update at step 721680 DYNA> 721700 1443.40000 -3802.42092 2051.83301 -5854.25392 300.72210 DYNA PROP> 21.02849 -3781.54063 2109.01719 20.88029 1348.30018 DYNA INTERN> 631.31669 921.15848 0.00000 363.55110 302.44261 DYNA EXTERN> -1824.78695 -3722.24300 0.00000 -2525.69286 0.00000 DYNA PRESS> 0.00000 -898.86678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721700 UPDECI: Nonbond update at step 721720 UPDECI: Nonbond update at step 721740 UPDECI: Nonbond update at step 721760 UPDECI: Nonbond update at step 721780 DYNA> 721800 1443.60000 -3799.82642 2014.73050 -5814.55692 295.28426 DYNA PROP> 21.21972 -3780.88963 2073.32975 18.93679 3215.93106 DYNA INTERN> 666.84424 947.63779 0.00000 367.68042 303.20013 DYNA EXTERN> -1858.82631 -3707.59348 0.00000 -2533.49971 0.00000 DYNA PRESS> 0.00000 -2143.95404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 721800 1443.60000 -3799.82642 2014.73050 -5814.55692 295.28426 DYNA PROP> 21.21972 -3782.94041 2073.32975 16.88601 3215.93106 DYNA INTERN> 666.84424 947.63779 0.00000 367.68042 303.20013 DYNA EXTERN> -1858.82631 -3707.59348 0.00000 -2533.49971 0.00000 DYNA PRESS> 0.00000 -2143.95404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721800 UPDECI: Nonbond update at step 721820 UPDECI: Nonbond update at step 721840 UPDECI: Nonbond update at step 721860 UPDECI: Nonbond update at step 721880 DYNA> 721900 1443.80000 -3801.10977 2065.99249 -5867.10226 302.79735 DYNA PROP> 21.00878 -3781.28861 2123.63432 19.82116 2321.66968 DYNA INTERN> 662.38034 935.59624 0.00000 369.54583 310.08992 DYNA EXTERN> -1873.93214 -3724.17110 0.00000 -2546.61135 0.00000 DYNA PRESS> 0.00000 -1547.77979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 721900 UPDECI: Nonbond update at step 721920 UPDECI: Nonbond update at step 721940 UPDECI: Nonbond update at step 721960 UPDECI: Nonbond update at step 721980 DYNA> 722000 1444.00000 -3798.19620 2030.09592 -5828.29212 297.53626 DYNA PROP> 21.50716 -3780.09435 2089.47801 18.10185 1806.26953 DYNA INTERN> 673.74805 908.78124 0.00000 376.31148 304.59694 DYNA EXTERN> -1819.91891 -3756.98708 0.00000 -2514.82383 0.00000 DYNA PRESS> 0.00000 -1204.17968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1444.00000 -3801.61002 2032.19484 -5833.80486 297.84388 AVER PROP> 21.18047 -3782.19820 2090.44105 19.41182 2128.75041 AVER INTERN> 662.39106 933.00912 0.00000 374.38650 298.83559 AVER EXTERN> -1855.20475 -3706.35274 0.00000 -2540.86963 0.00000 AVER PRESS> 0.00000 -1419.16694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1444.00000 1.51817 25.28294 26.03225 3.70553 FLUC PROP> 0.24406 0.94459 24.57359 1.27574 837.96943 FLUC INTERN> 18.43035 20.30100 0.00000 12.07217 12.00141 FLUC EXTERN> 19.49813 15.35385 0.00000 9.46314 0.00000 FLUC PRESS> 0.00000 558.64629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.68764791E-03 2.68764791E-03 E AT STEP 0 : -3783.5434 -3783.5434 CORR. COEFFICIENT : 0.82137173 0.82137173 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 722000 1444.00000 -3798.19620 2030.09592 -5828.29212 297.53626 DYNA PROP> 21.50716 -3781.14675 2089.47801 17.04945 1806.26953 DYNA INTERN> 673.74805 908.78124 0.00000 376.31148 304.59694 DYNA EXTERN> -1819.91891 -3756.98708 0.00000 -2514.82383 0.00000 DYNA PRESS> 0.00000 -1204.17968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722000 UPDECI: Nonbond update at step 722020 UPDECI: Nonbond update at step 722040 UPDECI: Nonbond update at step 722060 UPDECI: Nonbond update at step 722080 DYNA> 722100 1444.20000 -3799.85735 2001.61475 -5801.47210 293.36198 DYNA PROP> 21.06589 -3780.25422 2059.38532 19.60312 1910.46007 DYNA INTERN> 655.72448 949.54353 0.00000 379.88079 307.47833 DYNA EXTERN> -1860.93613 -3713.99106 0.00000 -2519.17203 0.00000 DYNA PRESS> 0.00000 -1273.64005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722100 UPDECI: Nonbond update at step 722120 UPDECI: Nonbond update at step 722140 UPDECI: Nonbond update at step 722160 UPDECI: Nonbond update at step 722180 DYNA> 722200 1444.40000 -3799.78930 2018.94344 -5818.73274 295.90172 DYNA PROP> 21.47273 -3781.13348 2077.32485 18.65581 3236.31172 DYNA INTERN> 715.73725 921.87529 0.00000 373.59189 288.19400 DYNA EXTERN> -1877.52292 -3705.39443 0.00000 -2535.21381 0.00000 DYNA PRESS> 0.00000 -2157.54115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 722200 1444.40000 -3799.78930 2018.94344 -5818.73274 295.90172 DYNA PROP> 21.47273 -3785.23796 2077.32485 14.55133 3236.31172 DYNA INTERN> 715.73725 921.87529 0.00000 373.59189 288.19400 DYNA EXTERN> -1877.52292 -3705.39443 0.00000 -2535.21381 0.00000 DYNA PRESS> 0.00000 -2157.54115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722200 UPDECI: Nonbond update at step 722220 UPDECI: Nonbond update at step 722240 UPDECI: Nonbond update at step 722260 UPDECI: Nonbond update at step 722280 DYNA> 722300 1444.60000 -3800.11474 2069.75996 -5869.87470 303.34952 DYNA PROP> 21.28436 -3780.82440 2127.80139 19.29034 2013.55758 DYNA INTERN> 663.78974 927.85567 0.00000 380.93483 297.10998 DYNA EXTERN> -1849.78866 -3752.29414 0.00000 -2537.48213 0.00000 DYNA PRESS> 0.00000 -1342.37172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722300 UPDECI: Nonbond update at step 722320 UPDECI: Nonbond update at step 722340 UPDECI: Nonbond update at step 722360 UPDECI: Nonbond update at step 722380 DYNA> 722400 1444.80000 -3798.27517 1998.99816 -5797.27333 292.97849 DYNA PROP> 21.74394 -3781.69040 2059.54517 16.58477 2032.09629 DYNA INTERN> 717.66775 940.40438 0.00000 377.36379 297.94553 DYNA EXTERN> -1872.56665 -3712.96255 0.00000 -2545.12556 0.00000 DYNA PRESS> 0.00000 -1354.73086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 722400 1444.80000 -3798.27517 1998.99816 -5797.27333 292.97849 DYNA PROP> 21.74394 -3781.75009 2059.54517 16.52509 2032.09629 DYNA INTERN> 717.66775 940.40438 0.00000 377.36379 297.94553 DYNA EXTERN> -1872.56665 -3712.96255 0.00000 -2545.12556 0.00000 DYNA PRESS> 0.00000 -1354.73086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722400 UPDECI: Nonbond update at step 722420 UPDECI: Nonbond update at step 722440 UPDECI: Nonbond update at step 722460 UPDECI: Nonbond update at step 722480 DYNA> 722500 1445.00000 -3800.40532 2011.13273 -5811.53804 294.75696 DYNA PROP> 21.33471 -3782.09803 2069.95808 18.30728 1205.02659 DYNA INTERN> 659.38648 942.50650 0.00000 356.38322 307.89621 DYNA EXTERN> -1859.94962 -3668.09334 0.00000 -2549.66750 0.00000 DYNA PRESS> 0.00000 -803.35106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722500 UPDECI: Nonbond update at step 722520 UPDECI: Nonbond update at step 722540 UPDECI: Nonbond update at step 722560 UPDECI: Nonbond update at step 722580 DYNA> 722600 1445.20000 -3800.84439 2007.85878 -5808.70317 294.27712 DYNA PROP> 21.30427 -3781.74289 2066.25946 19.10150 1887.29848 DYNA INTERN> 674.64458 929.97608 0.00000 375.20089 299.89464 DYNA EXTERN> -1830.93578 -3702.12220 0.00000 -2555.36136 0.00000 DYNA PRESS> 0.00000 -1258.19898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 722600 1445.20000 -3800.84439 2007.85878 -5808.70317 294.27712 DYNA PROP> 21.30427 -3780.12947 2066.25946 20.71492 1887.29848 DYNA INTERN> 674.64458 929.97608 0.00000 375.20089 299.89464 DYNA EXTERN> -1830.93578 -3702.12220 0.00000 -2555.36136 0.00000 DYNA PRESS> 0.00000 -1258.19898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722600 UPDECI: Nonbond update at step 722620 UPDECI: Nonbond update at step 722640 UPDECI: Nonbond update at step 722660 UPDECI: Nonbond update at step 722680 DYNA> 722700 1445.40000 -3801.63971 2044.20932 -5845.84902 299.60475 DYNA PROP> 21.25131 -3782.65244 2102.79580 18.98726 1865.64591 DYNA INTERN> 672.94485 921.95049 0.00000 357.52146 301.08133 DYNA EXTERN> -1796.25952 -3747.74988 0.00000 -2555.33775 0.00000 DYNA PRESS> 0.00000 -1243.76394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722700 UPDECI: Nonbond update at step 722720 UPDECI: Nonbond update at step 722740 UPDECI: Nonbond update at step 722760 UPDECI: Nonbond update at step 722780 DYNA> 722800 1445.60000 -3800.44217 2010.28274 -5810.72490 294.63238 DYNA PROP> 21.44143 -3782.88065 2069.60409 17.56152 922.51877 DYNA INTERN> 673.47587 962.71535 0.00000 365.67932 311.81193 DYNA EXTERN> -1824.53114 -3739.32459 0.00000 -2560.55164 0.00000 DYNA PRESS> 0.00000 -615.01251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 722800 1445.60000 -3800.44217 2010.28274 -5810.72490 294.63238 DYNA PROP> 21.44143 -3780.20570 2069.60409 20.23647 922.51877 DYNA INTERN> 673.47587 962.71535 0.00000 365.67932 311.81193 DYNA EXTERN> -1824.53114 -3739.32459 0.00000 -2560.55164 0.00000 DYNA PRESS> 0.00000 -615.01251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722800 UPDECI: Nonbond update at step 722820 UPDECI: Nonbond update at step 722840 UPDECI: Nonbond update at step 722860 UPDECI: Nonbond update at step 722880 DYNA> 722900 1445.80000 -3803.48278 2067.51344 -5870.99623 303.02027 DYNA PROP> 20.87988 -3782.36167 2123.20747 21.12111 2244.71229 DYNA INTERN> 644.24123 954.36818 0.00000 359.74261 305.09635 DYNA EXTERN> -1854.43004 -3701.93100 0.00000 -2578.08356 0.00000 DYNA PRESS> 0.00000 -1496.47486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 722900 UPDECI: Nonbond update at step 722920 UPDECI: Nonbond update at step 722940 UPDECI: Nonbond update at step 722960 UPDECI: Nonbond update at step 722980 DYNA> 723000 1446.00000 -3801.62274 2068.47988 -5870.10262 303.16191 DYNA PROP> 20.94726 -3781.63533 2125.06908 19.98741 2721.03446 DYNA INTERN> 639.47218 913.07629 0.00000 380.04726 291.91960 DYNA EXTERN> -1833.47753 -3699.40886 0.00000 -2561.73157 0.00000 DYNA PRESS> 0.00000 -1814.02297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1446.00000 -3800.86736 2034.85629 -5835.72366 298.23395 AVER PROP> 21.17965 -3781.55515 2092.78271 19.31221 2144.69459 AVER INTERN> 664.86510 934.36711 0.00000 371.50551 302.07598 AVER EXTERN> -1848.10057 -3711.78139 0.00000 -2548.65540 0.00000 AVER PRESS> 0.00000 -1429.79639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1446.00000 1.33882 25.42471 25.98436 3.72631 FLUC PROP> 0.22122 0.83499 24.81146 1.17252 800.99801 FLUC INTERN> 17.11255 19.17807 0.00000 9.43795 12.00487 FLUC EXTERN> 24.32730 20.83200 0.00000 17.50224 0.00000 FLUC PRESS> 0.00000 533.99867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.56124022E-03 -2.56124022E-03 E AT STEP 0 : -3780.2733 -3780.2733 CORR. COEFFICIENT : -0.88548124 -0.88548124 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 723000 1446.00000 -3801.62274 2068.47988 -5870.10262 303.16191 DYNA PROP> 20.94726 -3781.51720 2125.06908 20.10553 2721.03446 DYNA INTERN> 639.47218 913.07629 0.00000 380.04726 291.91960 DYNA EXTERN> -1833.47753 -3699.40886 0.00000 -2561.73157 0.00000 DYNA PRESS> 0.00000 -1814.02297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723000 UPDECI: Nonbond update at step 723020 UPDECI: Nonbond update at step 723040 UPDECI: Nonbond update at step 723060 UPDECI: Nonbond update at step 723080 DYNA> 723100 1446.20000 -3801.00931 2030.83249 -5831.84180 297.64421 DYNA PROP> 20.73569 -3780.08353 2086.70502 20.92578 2282.50929 DYNA INTERN> 636.09354 955.78389 0.00000 398.49806 305.97630 DYNA EXTERN> -1850.17358 -3737.42377 0.00000 -2540.59625 0.00000 DYNA PRESS> 0.00000 -1521.67286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723100 UPDECI: Nonbond update at step 723120 UPDECI: Nonbond update at step 723140 UPDECI: Nonbond update at step 723160 UPDECI: Nonbond update at step 723180 DYNA> 723200 1446.40000 -3799.81518 2035.74579 -5835.56097 298.36432 DYNA PROP> 21.27035 -3780.37226 2093.77822 19.44292 1270.29895 DYNA INTERN> 671.13152 935.91972 0.00000 392.77211 285.91910 DYNA EXTERN> -1848.44583 -3738.57520 0.00000 -2534.28240 0.00000 DYNA PRESS> 0.00000 -846.86596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 723200 1446.40000 -3799.81518 2035.74579 -5835.56097 298.36432 DYNA PROP> 21.27035 -3778.34618 2093.77822 21.46900 1270.29895 DYNA INTERN> 671.13152 935.91972 0.00000 392.77211 285.91910 DYNA EXTERN> -1848.44583 -3738.57520 0.00000 -2534.28240 0.00000 DYNA PRESS> 0.00000 -846.86596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723200 UPDECI: Nonbond update at step 723220 UPDECI: Nonbond update at step 723240 UPDECI: Nonbond update at step 723260 UPDECI: Nonbond update at step 723280 DYNA> 723300 1446.60000 -3801.45514 2048.85339 -5850.30853 300.28540 DYNA PROP> 21.15512 -3781.48538 2106.75306 19.96976 2713.38795 DYNA INTERN> 665.25782 958.34874 0.00000 366.19123 300.57017 DYNA EXTERN> -1834.60422 -3780.29212 0.00000 -2525.78017 0.00000 DYNA PRESS> 0.00000 -1808.92530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723300 UPDECI: Nonbond update at step 723320 UPDECI: Nonbond update at step 723340 UPDECI: Nonbond update at step 723360 UPDECI: Nonbond update at step 723380 DYNA> 723400 1446.80000 -3797.30401 2000.67311 -5797.97712 293.22397 DYNA PROP> 21.58928 -3780.69619 2060.93662 16.60782 1596.55240 DYNA INTERN> 712.99665 937.48803 0.00000 368.56554 295.84360 DYNA EXTERN> -1852.30830 -3737.19706 0.00000 -2523.36558 0.00000 DYNA PRESS> 0.00000 -1064.36827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 723400 1446.80000 -3797.30401 2000.67311 -5797.97712 293.22397 DYNA PROP> 21.58928 -3774.87036 2060.93662 22.43365 1596.55240 DYNA INTERN> 712.99665 937.48803 0.00000 368.56554 295.84360 DYNA EXTERN> -1852.30830 -3737.19706 0.00000 -2523.36558 0.00000 DYNA PRESS> 0.00000 -1064.36827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723400 UPDECI: Nonbond update at step 723420 UPDECI: Nonbond update at step 723440 UPDECI: Nonbond update at step 723460 UPDECI: Nonbond update at step 723480 DYNA> 723500 1447.00000 -3801.84827 2047.13177 -5848.98004 300.03308 DYNA PROP> 21.16878 -3781.21380 2103.98520 20.63447 1515.33072 DYNA INTERN> 661.43608 950.56234 0.00000 391.92803 294.15413 DYNA EXTERN> -1905.78414 -3693.54307 0.00000 -2547.73342 0.00000 DYNA PRESS> 0.00000 -1010.22048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723500 UPDECI: Nonbond update at step 723520 UPDECI: Nonbond update at step 723540 UPDECI: Nonbond update at step 723560 UPDECI: Nonbond update at step 723580 DYNA> 723600 1447.20000 -3800.39072 2035.85077 -5836.24149 298.37970 DYNA PROP> 21.45781 -3781.17113 2095.02580 19.21960 3570.37346 DYNA INTERN> 691.70275 915.17797 0.00000 380.69068 304.05740 DYNA EXTERN> -1867.37185 -3702.07739 0.00000 -2558.42105 0.00000 DYNA PRESS> 0.00000 -2380.24897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 723600 1447.20000 -3800.39072 2035.85077 -5836.24149 298.37970 DYNA PROP> 21.45781 -3775.97601 2095.02580 24.41472 3570.37346 DYNA INTERN> 691.70275 915.17797 0.00000 380.69068 304.05740 DYNA EXTERN> -1867.37185 -3702.07739 0.00000 -2558.42105 0.00000 DYNA PRESS> 0.00000 -2380.24897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723600 UPDECI: Nonbond update at step 723620 UPDECI: Nonbond update at step 723640 UPDECI: Nonbond update at step 723660 UPDECI: Nonbond update at step 723680 DYNA> 723700 1447.40000 -3801.74560 2063.95507 -5865.70067 302.49874 DYNA PROP> 21.04464 -3780.71101 2121.37583 21.03459 2604.12738 DYNA INTERN> 666.03398 904.85919 0.00000 374.12883 289.21217 DYNA EXTERN> -1857.06601 -3689.18190 0.00000 -2553.68692 0.00000 DYNA PRESS> 0.00000 -1736.08492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723700 UPDECI: Nonbond update at step 723720 UPDECI: Nonbond update at step 723740 UPDECI: Nonbond update at step 723760 UPDECI: Nonbond update at step 723780 DYNA> 723800 1447.60000 -3797.15312 1987.16135 -5784.31447 291.24365 DYNA PROP> 21.40671 -3779.54839 2047.11088 17.60473 1579.04175 DYNA INTERN> 667.15540 973.25998 0.00000 403.14698 287.84279 DYNA EXTERN> -1854.51405 -3720.82955 0.00000 -2540.37600 0.00000 DYNA PRESS> 0.00000 -1052.69450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 723800 1447.60000 -3797.15312 1987.16135 -5784.31447 291.24365 DYNA PROP> 21.40671 -3778.32722 2047.11088 18.82590 1579.04175 DYNA INTERN> 667.15540 973.25998 0.00000 403.14698 287.84279 DYNA EXTERN> -1854.51405 -3720.82955 0.00000 -2540.37600 0.00000 DYNA PRESS> 0.00000 -1052.69450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723800 UPDECI: Nonbond update at step 723820 UPDECI: Nonbond update at step 723840 UPDECI: Nonbond update at step 723860 UPDECI: Nonbond update at step 723880 DYNA> 723900 1447.80000 -3799.61073 2048.26395 -5847.87469 300.19901 DYNA PROP> 21.06128 -3779.92603 2106.41557 19.68471 1868.43093 DYNA INTERN> 657.11682 945.51555 0.00000 369.54791 309.58579 DYNA EXTERN> -1874.00572 -3714.75498 0.00000 -2540.88007 0.00000 DYNA PRESS> 0.00000 -1245.62062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 723900 UPDECI: Nonbond update at step 723920 UPDECI: Nonbond update at step 723940 UPDECI: Nonbond update at step 723960 UPDECI: Nonbond update at step 723980 DYNA> 724000 1448.00000 -3796.65686 1979.52436 -5776.18122 290.12435 DYNA PROP> 21.67445 -3779.81582 2040.41253 16.84104 2985.45030 DYNA INTERN> 708.47714 943.07585 0.00000 379.50893 302.88541 DYNA EXTERN> -1868.60197 -3709.83672 0.00000 -2531.68986 0.00000 DYNA PRESS> 0.00000 -1990.30020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1448.00000 -3799.84491 2037.90568 -5837.75059 298.68088 AVER PROP> 21.20406 -3780.47229 2096.03339 19.37262 2022.66438 AVER INTERN> 666.06860 939.52847 0.00000 381.00584 300.92461 AVER EXTERN> -1858.49986 -3726.13909 0.00000 -2540.63916 0.00000 AVER PRESS> 0.00000 -1348.44292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1448.00000 1.24899 24.73269 25.38391 3.62489 FLUC PROP> 0.22760 0.66288 24.09683 1.16036 784.97420 FLUC INTERN> 18.24346 21.16338 0.00000 12.82080 12.41743 FLUC EXTERN> 19.31613 28.49686 0.00000 11.29753 0.00000 FLUC PRESS> 0.00000 523.31613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.88357763E-04 9.88357763E-04 E AT STEP 0 : -3780.9670 -3780.9670 CORR. COEFFICIENT : 0.43041581 0.43041581 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 724000 1448.00000 -3796.65686 1979.52436 -5776.18122 290.12435 DYNA PROP> 21.67445 -3775.69613 2040.41253 20.96073 2985.45030 DYNA INTERN> 708.47714 943.07585 0.00000 379.50893 302.88541 DYNA EXTERN> -1868.60197 -3709.83672 0.00000 -2531.68986 0.00000 DYNA PRESS> 0.00000 -1990.30020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724000 UPDECI: Nonbond update at step 724020 UPDECI: Nonbond update at step 724040 UPDECI: Nonbond update at step 724060 UPDECI: Nonbond update at step 724080 DYNA> 724100 1448.20000 -3797.46557 1996.84345 -5794.30902 292.66269 DYNA PROP> 21.62277 -3779.83462 2056.72835 17.63095 1606.95580 DYNA INTERN> 699.71574 965.36202 0.00000 363.91620 295.12375 DYNA EXTERN> -1879.95375 -3697.09340 0.00000 -2541.37958 0.00000 DYNA PRESS> 0.00000 -1071.30387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724100 UPDECI: Nonbond update at step 724120 UPDECI: Nonbond update at step 724140 UPDECI: Nonbond update at step 724160 UPDECI: Nonbond update at step 724180 DYNA> 724200 1448.40000 -3798.66548 2022.84236 -5821.50784 296.47316 DYNA PROP> 21.34066 -3779.73234 2081.14696 18.93314 1883.32380 DYNA INTERN> 662.30714 954.97504 0.00000 365.82799 303.66584 DYNA EXTERN> -1838.88870 -3737.32239 0.00000 -2532.07276 0.00000 DYNA PRESS> 0.00000 -1255.54920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 724200 1448.40000 -3798.66548 2022.84236 -5821.50784 296.47316 DYNA PROP> 21.34066 -3777.89938 2081.14696 20.76610 1883.32380 DYNA INTERN> 662.30714 954.97504 0.00000 365.82799 303.66584 DYNA EXTERN> -1838.88870 -3737.32239 0.00000 -2532.07276 0.00000 DYNA PRESS> 0.00000 -1255.54920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724200 UPDECI: Nonbond update at step 724220 UPDECI: Nonbond update at step 724240 UPDECI: Nonbond update at step 724260 UPDECI: Nonbond update at step 724280 DYNA> 724300 1448.60000 -3798.08303 2004.90304 -5802.98607 293.84392 DYNA PROP> 21.16855 -3779.92137 2063.90627 18.16166 1314.70150 DYNA INTERN> 656.35502 944.75621 0.00000 378.60588 309.43261 DYNA EXTERN> -1841.51493 -3705.70949 0.00000 -2544.91138 0.00000 DYNA PRESS> 0.00000 -876.46767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724300 UPDECI: Nonbond update at step 724320 UPDECI: Nonbond update at step 724340 UPDECI: Nonbond update at step 724360 UPDECI: Nonbond update at step 724380 DYNA> 724400 1448.80000 -3800.12356 2045.61550 -5845.73906 299.81085 DYNA PROP> 21.02835 -3779.65160 2102.69123 20.47197 1933.20914 DYNA INTERN> 667.59962 929.67917 0.00000 366.84455 279.47804 DYNA EXTERN> -1857.46136 -3686.42118 0.00000 -2545.45790 0.00000 DYNA PRESS> 0.00000 -1288.80609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 724400 1448.80000 -3800.12356 2045.61550 -5845.73906 299.81085 DYNA PROP> 21.02835 -3781.82112 2102.69123 18.30245 1933.20914 DYNA INTERN> 667.59962 929.67917 0.00000 366.84455 279.47804 DYNA EXTERN> -1857.46136 -3686.42118 0.00000 -2545.45790 0.00000 DYNA PRESS> 0.00000 -1288.80609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724400 UPDECI: Nonbond update at step 724420 UPDECI: Nonbond update at step 724440 UPDECI: Nonbond update at step 724460 UPDECI: Nonbond update at step 724480 DYNA> 724500 1449.00000 -3797.98811 2021.86038 -5819.84849 296.32923 DYNA PROP> 21.47955 -3779.55230 2081.44826 18.43580 2859.53195 DYNA INTERN> 672.31446 921.77172 0.00000 387.30867 301.57508 DYNA EXTERN> -1861.13270 -3699.45942 0.00000 -2542.22629 0.00000 DYNA PRESS> 0.00000 -1906.35463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724500 UPDECI: Nonbond update at step 724520 UPDECI: Nonbond update at step 724540 UPDECI: Nonbond update at step 724560 UPDECI: Nonbond update at step 724580 DYNA> 724600 1449.20000 -3799.44295 2066.33482 -5865.77777 302.84753 DYNA PROP> 21.13591 -3778.98703 2124.39497 20.45592 2060.40163 DYNA INTERN> 682.88952 930.05889 0.00000 357.93599 299.71840 DYNA EXTERN> -1838.63401 -3761.89612 0.00000 -2535.85045 0.00000 DYNA PRESS> 0.00000 -1373.60109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 724600 1449.20000 -3799.44295 2066.33482 -5865.77777 302.84753 DYNA PROP> 21.13591 -3782.93424 2124.39497 16.50871 2060.40163 DYNA INTERN> 682.88952 930.05889 0.00000 357.93599 299.71840 DYNA EXTERN> -1838.63401 -3761.89612 0.00000 -2535.85045 0.00000 DYNA PRESS> 0.00000 -1373.60109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724600 UPDECI: Nonbond update at step 724620 UPDECI: Nonbond update at step 724640 UPDECI: Nonbond update at step 724660 UPDECI: Nonbond update at step 724680 DYNA> 724700 1449.40000 -3798.20130 2038.99076 -5837.19205 298.83991 DYNA PROP> 21.22668 -3778.99468 2097.62624 19.20662 2408.33461 DYNA INTERN> 677.33894 942.65557 0.00000 372.15131 293.12226 DYNA EXTERN> -1832.10268 -3748.71905 0.00000 -2541.63841 0.00000 DYNA PRESS> 0.00000 -1605.55641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724700 UPDECI: Nonbond update at step 724720 UPDECI: Nonbond update at step 724740 UPDECI: Nonbond update at step 724760 UPDECI: Nonbond update at step 724780 DYNA> 724800 1449.60000 -3799.06599 2070.79908 -5869.86507 303.50182 DYNA PROP> 21.14871 -3779.13717 2128.96230 19.92882 3826.25088 DYNA INTERN> 653.81430 939.72005 0.00000 360.38173 300.00034 DYNA EXTERN> -1880.64604 -3687.53740 0.00000 -2555.59805 0.00000 DYNA PRESS> 0.00000 -2550.83392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 724800 1449.60000 -3799.06599 2070.79908 -5869.86507 303.50182 DYNA PROP> 21.14871 -3776.00944 2128.96230 23.05656 3826.25088 DYNA INTERN> 653.81430 939.72005 0.00000 360.38173 300.00034 DYNA EXTERN> -1880.64604 -3687.53740 0.00000 -2555.59805 0.00000 DYNA PRESS> 0.00000 -2550.83392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724800 UPDECI: Nonbond update at step 724820 UPDECI: Nonbond update at step 724840 UPDECI: Nonbond update at step 724860 UPDECI: Nonbond update at step 724880 DYNA> 724900 1449.80000 -3799.04030 2036.38392 -5835.42422 298.45784 DYNA PROP> 21.40027 -3779.12800 2094.78237 19.91230 2809.61621 DYNA INTERN> 699.47075 922.95963 0.00000 377.96880 271.55685 DYNA EXTERN> -1847.30254 -3704.95426 0.00000 -2555.12345 0.00000 DYNA PRESS> 0.00000 -1873.07747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 724900 UPDECI: Nonbond update at step 724920 UPDECI: Nonbond update at step 724940 UPDECI: Nonbond update at step 724960 UPDECI: Nonbond update at step 724980 DYNA> 725000 1450.00000 -3798.54920 2046.20527 -5844.75448 299.89729 DYNA PROP> 21.36454 -3779.33758 2104.69364 19.21163 2793.57143 DYNA INTERN> 671.34984 931.43889 0.00000 365.52699 303.35203 DYNA EXTERN> -1844.35326 -3729.00834 0.00000 -2543.06063 0.00000 DYNA PRESS> 0.00000 -1862.38095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1450.00000 -3798.81876 2036.46914 -5835.28790 298.47033 AVER PROP> 21.27545 -3779.34706 2094.88745 19.47169 2121.71543 AVER INTERN> 668.41547 944.80836 0.00000 373.78885 301.08678 AVER EXTERN> -1861.07376 -3718.31854 0.00000 -2543.99506 0.00000 AVER PRESS> 0.00000 -1414.47695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1450.00000 0.96485 23.77822 24.38679 3.48500 FLUC PROP> 0.20497 0.29438 23.22067 1.01910 695.34242 FLUC INTERN> 18.48204 20.40083 0.00000 13.02865 11.93566 FLUC EXTERN> 21.11855 18.40341 0.00000 6.91606 0.00000 FLUC PRESS> 0.00000 463.56161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.73883891E-04 6.73883891E-04 E AT STEP 0 : -3779.6843 -3779.6843 CORR. COEFFICIENT : 0.66082088 0.66082088 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 725000 1450.00000 -3798.54920 2046.20527 -5844.75448 299.89729 DYNA PROP> 21.36454 -3785.91266 2104.69364 12.63654 2793.57143 DYNA INTERN> 671.34984 931.43889 0.00000 365.52699 303.35203 DYNA EXTERN> -1844.35326 -3729.00834 0.00000 -2543.06063 0.00000 DYNA PRESS> 0.00000 -1862.38095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725000 UPDECI: Nonbond update at step 725020 UPDECI: Nonbond update at step 725040 UPDECI: Nonbond update at step 725060 UPDECI: Nonbond update at step 725080 DYNA> 725100 1450.20000 -3800.35802 2059.77591 -5860.13394 301.88624 DYNA PROP> 21.01146 -3778.63343 2116.24742 21.72460 1913.40906 DYNA INTERN> 652.81915 925.38504 0.00000 374.88244 317.80664 DYNA EXTERN> -1856.51251 -3736.55365 0.00000 -2537.96104 0.00000 DYNA PRESS> 0.00000 -1275.60604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725100 UPDECI: Nonbond update at step 725120 UPDECI: Nonbond update at step 725140 UPDECI: Nonbond update at step 725160 UPDECI: Nonbond update at step 725180 DYNA> 725200 1450.40000 -3799.22621 2047.55929 -5846.78551 300.09574 DYNA PROP> 21.07410 -3778.47687 2104.15363 20.74934 2195.88229 DYNA INTERN> 646.83977 950.46508 0.00000 351.54079 308.66256 DYNA EXTERN> -1845.53503 -3721.27057 0.00000 -2537.48811 0.00000 DYNA PRESS> 0.00000 -1463.92153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 725200 1450.40000 -3799.22621 2047.55929 -5846.78551 300.09574 DYNA PROP> 21.07410 -3782.39462 2104.15363 16.83159 2195.88229 DYNA INTERN> 646.83977 950.46508 0.00000 351.54079 308.66256 DYNA EXTERN> -1845.53503 -3721.27057 0.00000 -2537.48811 0.00000 DYNA PRESS> 0.00000 -1463.92153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725200 UPDECI: Nonbond update at step 725220 UPDECI: Nonbond update at step 725240 UPDECI: Nonbond update at step 725260 UPDECI: Nonbond update at step 725280 DYNA> 725300 1450.60000 -3796.58792 2053.42606 -5850.01398 300.95558 DYNA PROP> 21.31525 -3777.85835 2112.27848 18.72957 2620.34392 DYNA INTERN> 667.05389 937.77698 0.00000 379.00742 314.26838 DYNA EXTERN> -1892.39345 -3721.70524 0.00000 -2534.02195 0.00000 DYNA PRESS> 0.00000 -1746.89595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725300 UPDECI: Nonbond update at step 725320 UPDECI: Nonbond update at step 725340 UPDECI: Nonbond update at step 725360 UPDECI: Nonbond update at step 725380 DYNA> 725400 1450.80000 -3796.92491 2027.01859 -5823.94350 297.08524 DYNA PROP> 21.34219 -3778.06760 2085.71487 18.85731 2316.43056 DYNA INTERN> 655.50265 932.05481 0.00000 373.84363 324.68305 DYNA EXTERN> -1867.48583 -3698.85555 0.00000 -2543.68627 0.00000 DYNA PRESS> 0.00000 -1544.28704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 725400 1450.80000 -3796.92491 2027.01859 -5823.94350 297.08524 DYNA PROP> 21.34219 -3769.29801 2085.71487 27.62690 2316.43056 DYNA INTERN> 655.50265 932.05481 0.00000 373.84363 324.68305 DYNA EXTERN> -1867.48583 -3698.85555 0.00000 -2543.68627 0.00000 DYNA PRESS> 0.00000 -1544.28704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725400 UPDECI: Nonbond update at step 725420 UPDECI: Nonbond update at step 725440 UPDECI: Nonbond update at step 725460 UPDECI: Nonbond update at step 725480 DYNA> 725500 1451.00000 -3797.96005 2041.48146 -5839.44151 299.20495 DYNA PROP> 21.16924 -3777.76554 2099.04786 20.19451 2339.21921 DYNA INTERN> 665.18211 932.97351 0.00000 363.91332 304.36780 DYNA EXTERN> -1854.03266 -3702.91727 0.00000 -2548.92833 0.00000 DYNA PRESS> 0.00000 -1559.47947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725500 UPDECI: Nonbond update at step 725520 UPDECI: Nonbond update at step 725540 UPDECI: Nonbond update at step 725560 UPDECI: Nonbond update at step 725580 DYNA> 725600 1451.20000 -3795.10107 1995.54556 -5790.64663 292.47246 DYNA PROP> 21.28647 -3776.74223 2054.21339 18.35883 2438.25715 DYNA INTERN> 666.13148 938.54384 0.00000 381.54833 303.30180 DYNA EXTERN> -1872.11947 -3673.09534 0.00000 -2534.95727 0.00000 DYNA PRESS> 0.00000 -1625.50476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 725600 1451.20000 -3795.10107 1995.54556 -5790.64663 292.47246 DYNA PROP> 21.28647 -3766.22504 2054.21339 28.87603 2438.25715 DYNA INTERN> 666.13148 938.54384 0.00000 381.54833 303.30180 DYNA EXTERN> -1872.11947 -3673.09534 0.00000 -2534.95727 0.00000 DYNA PRESS> 0.00000 -1625.50476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725600 UPDECI: Nonbond update at step 725620 UPDECI: Nonbond update at step 725640 UPDECI: Nonbond update at step 725660 UPDECI: Nonbond update at step 725680 DYNA> 725700 1451.40000 -3796.36858 2028.63346 -5825.00204 297.32191 DYNA PROP> 20.98436 -3776.36541 2086.07068 20.00317 1502.06541 DYNA INTERN> 646.73323 952.18601 0.00000 366.18156 301.59539 DYNA EXTERN> -1856.46252 -3713.42918 0.00000 -2521.80653 0.00000 DYNA PRESS> 0.00000 -1001.37694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725700 UPDECI: Nonbond update at step 725720 UPDECI: Nonbond update at step 725740 UPDECI: Nonbond update at step 725760 UPDECI: Nonbond update at step 725780 DYNA> 725800 1451.60000 -3795.12501 1986.27894 -5781.40394 291.11432 DYNA PROP> 21.22152 -3776.13127 2044.46236 18.99374 1275.17378 DYNA INTERN> 676.45962 944.17496 0.00000 374.79758 291.56402 DYNA EXTERN> -1849.06547 -3697.10027 0.00000 -2522.23439 0.00000 DYNA PRESS> 0.00000 -850.11585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 725800 1451.60000 -3795.12501 1986.27894 -5781.40394 291.11432 DYNA PROP> 21.22152 -3771.07987 2044.46236 24.04514 1275.17378 DYNA INTERN> 676.45962 944.17496 0.00000 374.79758 291.56402 DYNA EXTERN> -1849.06547 -3697.10027 0.00000 -2522.23439 0.00000 DYNA PRESS> 0.00000 -850.11585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725800 UPDECI: Nonbond update at step 725820 UPDECI: Nonbond update at step 725840 UPDECI: Nonbond update at step 725860 UPDECI: Nonbond update at step 725880 DYNA> 725900 1451.80000 -3797.39170 2039.53812 -5836.92982 298.92013 DYNA PROP> 20.99574 -3776.51026 2096.22670 20.88143 913.78657 DYNA INTERN> 643.08628 960.95114 0.00000 373.14282 292.32322 DYNA EXTERN> -1832.65901 -3749.17236 0.00000 -2524.60190 0.00000 DYNA PRESS> 0.00000 -609.19104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 725900 UPDECI: Nonbond update at step 725920 UPDECI: Nonbond update at step 725940 UPDECI: Nonbond update at step 725960 UPDECI: Nonbond update at step 725980 DYNA> 726000 1452.00000 -3795.82009 1993.65500 -5789.47509 292.19538 DYNA PROP> 21.35368 -3777.47789 2052.61234 18.34220 2793.86263 DYNA INTERN> 675.21899 946.54264 0.00000 373.27362 308.00429 DYNA EXTERN> -1839.67239 -3715.84653 0.00000 -2536.99571 0.00000 DYNA PRESS> 0.00000 -1862.57509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1452.00000 -3796.92101 2036.38902 -5833.31002 298.45859 AVER PROP> 21.21629 -3777.55963 2094.47148 19.36138 2071.42465 AVER INTERN> 661.44995 940.11030 0.00000 376.12486 305.67175 AVER EXTERN> -1857.55203 -3724.32569 0.00000 -2534.78916 0.00000 AVER PRESS> 0.00000 -1380.94977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1452.00000 1.58052 25.01203 26.02873 3.66583 FLUC PROP> 0.24862 0.96028 24.29230 1.33903 707.65579 FLUC INTERN> 18.53086 20.98338 0.00000 11.70350 10.97906 FLUC EXTERN> 20.94602 25.96398 0.00000 8.53727 0.00000 FLUC PRESS> 0.00000 471.77053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.97371844E-03 2.97371844E-03 E AT STEP 0 : -3779.0480 -3779.0480 CORR. COEFFICIENT : 0.89394559 0.89394559 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 726000 1452.00000 -3795.82009 1993.65500 -5789.47509 292.19538 DYNA PROP> 21.35368 -3778.15083 2052.61234 17.66926 2793.86263 DYNA INTERN> 675.21899 946.54264 0.00000 373.27362 308.00429 DYNA EXTERN> -1839.67239 -3715.84653 0.00000 -2536.99571 0.00000 DYNA PRESS> 0.00000 -1862.57509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726000 UPDECI: Nonbond update at step 726020 UPDECI: Nonbond update at step 726040 UPDECI: Nonbond update at step 726060 UPDECI: Nonbond update at step 726080 DYNA> 726100 1452.20000 -3796.01956 2022.73544 -5818.75499 296.45748 DYNA PROP> 21.43034 -3777.78281 2081.71523 18.23675 1085.96052 DYNA INTERN> 675.78277 929.26524 0.00000 381.38868 298.66772 DYNA EXTERN> -1833.11743 -3741.57602 0.00000 -2529.16595 0.00000 DYNA PRESS> 0.00000 -723.97368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726100 UPDECI: Nonbond update at step 726120 UPDECI: Nonbond update at step 726140 UPDECI: Nonbond update at step 726160 UPDECI: Nonbond update at step 726180 DYNA> 726200 1452.40000 -3796.91859 2015.29154 -5812.21013 295.36649 DYNA PROP> 21.56270 -3778.67383 2075.07883 18.24476 1533.07346 DYNA INTERN> 655.79933 968.48708 0.00000 353.63733 321.58587 DYNA EXTERN> -1802.02199 -3762.93797 0.00000 -2546.75978 0.00000 DYNA PRESS> 0.00000 -1022.04897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 726200 1452.40000 -3796.91859 2015.29154 -5812.21013 295.36649 DYNA PROP> 21.56270 -3778.73188 2075.07883 18.18670 1533.07346 DYNA INTERN> 655.79933 968.48708 0.00000 353.63733 321.58587 DYNA EXTERN> -1802.02199 -3762.93797 0.00000 -2546.75978 0.00000 DYNA PRESS> 0.00000 -1022.04897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726200 UPDECI: Nonbond update at step 726220 UPDECI: Nonbond update at step 726240 UPDECI: Nonbond update at step 726260 UPDECI: Nonbond update at step 726280 DYNA> 726300 1452.60000 -3798.75846 2025.18114 -5823.93959 296.81593 DYNA PROP> 21.53978 -3778.95149 2083.98526 19.80697 1927.00527 DYNA INTERN> 668.14019 919.20578 0.00000 381.12010 320.19400 DYNA EXTERN> -1842.61055 -3721.85438 0.00000 -2548.13474 0.00000 DYNA PRESS> 0.00000 -1284.67018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726300 UPDECI: Nonbond update at step 726320 UPDECI: Nonbond update at step 726340 UPDECI: Nonbond update at step 726360 UPDECI: Nonbond update at step 726380 DYNA> 726400 1452.80000 -3798.75263 2043.71688 -5842.46951 299.53258 DYNA PROP> 21.26626 -3777.75756 2101.61869 20.99507 2474.12818 DYNA INTERN> 671.83448 900.62502 0.00000 382.85844 323.35169 DYNA EXTERN> -1847.21522 -3732.91496 0.00000 -2541.00896 0.00000 DYNA PRESS> 0.00000 -1649.41879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 726400 1452.80000 -3798.75263 2043.71688 -5842.46951 299.53258 DYNA PROP> 21.26626 -3778.92405 2101.61869 19.82857 2474.12818 DYNA INTERN> 671.83448 900.62502 0.00000 382.85844 323.35169 DYNA EXTERN> -1847.21522 -3732.91496 0.00000 -2541.00896 0.00000 DYNA PRESS> 0.00000 -1649.41879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726400 UPDECI: Nonbond update at step 726420 UPDECI: Nonbond update at step 726440 UPDECI: Nonbond update at step 726460 UPDECI: Nonbond update at step 726480 DYNA> 726500 1453.00000 -3798.39369 2069.51475 -5867.90844 303.31359 DYNA PROP> 20.99983 -3776.74441 2126.55729 21.64928 2524.65116 DYNA INTERN> 663.86819 915.78765 0.00000 377.45544 298.22559 DYNA EXTERN> -1839.44839 -3748.74706 0.00000 -2535.04985 0.00000 DYNA PRESS> 0.00000 -1683.10077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726500 UPDECI: Nonbond update at step 726520 UPDECI: Nonbond update at step 726540 UPDECI: Nonbond update at step 726560 UPDECI: Nonbond update at step 726580 DYNA> 726600 1453.20000 -3795.41015 2016.85271 -5812.26285 295.59530 DYNA PROP> 21.36983 -3776.65242 2075.70814 18.75773 2845.06042 DYNA INTERN> 672.15465 954.17678 0.00000 364.68825 322.78271 DYNA EXTERN> -1852.57770 -3739.01688 0.00000 -2534.47066 0.00000 DYNA PRESS> 0.00000 -1896.70695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 726600 1453.20000 -3795.41015 2016.85271 -5812.26285 295.59530 DYNA PROP> 21.36983 -3779.40580 2075.70814 16.00435 2845.06042 DYNA INTERN> 672.15465 954.17678 0.00000 364.68825 322.78271 DYNA EXTERN> -1852.57770 -3739.01688 0.00000 -2534.47066 0.00000 DYNA PRESS> 0.00000 -1896.70695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726600 UPDECI: Nonbond update at step 726620 UPDECI: Nonbond update at step 726640 UPDECI: Nonbond update at step 726660 UPDECI: Nonbond update at step 726680 DYNA> 726700 1453.40000 -3795.75519 2057.36151 -5853.11670 301.53237 DYNA PROP> 20.84745 -3775.37966 2114.28641 20.37553 1117.97508 DYNA INTERN> 643.28936 944.15719 0.00000 380.54958 284.08766 DYNA EXTERN> -1869.48224 -3716.32800 0.00000 -2519.39024 0.00000 DYNA PRESS> 0.00000 -745.31672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726700 UPDECI: Nonbond update at step 726720 UPDECI: Nonbond update at step 726740 UPDECI: Nonbond update at step 726760 UPDECI: Nonbond update at step 726780 DYNA> 726800 1453.60000 -3793.54740 2050.79367 -5844.34108 300.56977 DYNA PROP> 21.18881 -3775.23287 2109.21618 18.31454 3737.30146 DYNA INTERN> 678.37321 897.70358 0.00000 385.61913 309.89153 DYNA EXTERN> -1875.15023 -3717.84868 0.00000 -2522.92962 0.00000 DYNA PRESS> 0.00000 -2491.53430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 726800 1453.60000 -3793.54740 2050.79367 -5844.34108 300.56977 DYNA PROP> 21.18881 -3779.96781 2109.21618 13.57959 3737.30146 DYNA INTERN> 678.37321 897.70358 0.00000 385.61913 309.89153 DYNA EXTERN> -1875.15023 -3717.84868 0.00000 -2522.92962 0.00000 DYNA PRESS> 0.00000 -2491.53430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726800 UPDECI: Nonbond update at step 726820 UPDECI: Nonbond update at step 726840 UPDECI: Nonbond update at step 726860 UPDECI: Nonbond update at step 726880 DYNA> 726900 1453.80000 -3794.18181 2027.03201 -5821.21382 297.08720 DYNA PROP> 21.29165 -3775.66104 2085.32815 18.52076 1802.91359 DYNA INTERN> 670.20958 929.68898 0.00000 399.11484 318.11344 DYNA EXTERN> -1879.66876 -3736.27302 0.00000 -2522.39888 0.00000 DYNA PRESS> 0.00000 -1201.94239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 726900 UPDECI: Nonbond update at step 726920 UPDECI: Nonbond update at step 726940 UPDECI: Nonbond update at step 726960 UPDECI: Nonbond update at step 726980 DYNA> 727000 1454.00000 -3796.41188 2025.16436 -5821.57624 296.81347 DYNA PROP> 21.24369 -3776.34430 2082.48381 20.06758 3206.96832 DYNA INTERN> 684.46218 928.12212 0.00000 366.77673 303.95625 DYNA EXTERN> -1842.34271 -3717.49311 0.00000 -2545.05771 0.00000 DYNA PRESS> 0.00000 -2137.97888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1454.00000 -3796.33397 2035.49631 -5831.83028 298.32775 AVER PROP> 21.26242 -3776.91610 2093.74771 19.41787 2064.97492 AVER INTERN> 668.65035 933.57045 0.00000 374.56634 305.93273 AVER EXTERN> -1850.38102 -3729.56363 0.00000 -2534.60551 0.00000 AVER PRESS> 0.00000 -1376.64995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1454.00000 1.73711 24.18789 24.78468 3.54504 FLUC PROP> 0.24687 1.24796 23.49106 1.18234 723.26278 FLUC INTERN> 18.42900 22.49862 0.00000 13.22466 12.67182 FLUC EXTERN> 20.51012 17.67384 0.00000 9.63820 0.00000 FLUC PRESS> 0.00000 482.17518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.57132149E-03 3.57132149E-03 E AT STEP 0 : -3778.7035 -3778.7035 CORR. COEFFICIENT : 0.82611160 0.82611160 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 727000 1454.00000 -3796.41188 2025.16436 -5821.57624 296.81347 DYNA PROP> 21.24369 -3779.31252 2082.48381 17.09936 3206.96832 DYNA INTERN> 684.46218 928.12212 0.00000 366.77673 303.95625 DYNA EXTERN> -1842.34271 -3717.49311 0.00000 -2545.05771 0.00000 DYNA PRESS> 0.00000 -2137.97888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727000 UPDECI: Nonbond update at step 727020 UPDECI: Nonbond update at step 727040 UPDECI: Nonbond update at step 727060 UPDECI: Nonbond update at step 727080 DYNA> 727100 1454.20000 -3796.53558 2047.68066 -5844.21623 300.11352 DYNA PROP> 20.92277 -3775.79601 2103.81549 20.73957 2410.36397 DYNA INTERN> 661.84413 949.60507 0.00000 344.20411 310.12526 DYNA EXTERN> -1838.93237 -3743.48636 0.00000 -2527.57608 0.00000 DYNA PRESS> 0.00000 -1606.90932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727100 UPDECI: Nonbond update at step 727120 UPDECI: Nonbond update at step 727140 UPDECI: Nonbond update at step 727160 UPDECI: Nonbond update at step 727180 DYNA> 727200 1454.40000 -3794.28118 2034.03847 -5828.31965 298.11409 DYNA PROP> 21.22272 -3776.04035 2092.28868 18.24083 1485.54362 DYNA INTERN> 660.84744 945.39166 0.00000 340.89078 301.51290 DYNA EXTERN> -1854.06323 -3682.95927 0.00000 -2539.93993 0.00000 DYNA PRESS> 0.00000 -990.36241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 727200 1454.40000 -3794.28118 2034.03847 -5828.31965 298.11409 DYNA PROP> 21.22272 -3778.46606 2092.28868 15.81512 1485.54362 DYNA INTERN> 660.84744 945.39166 0.00000 340.89078 301.51290 DYNA EXTERN> -1854.06323 -3682.95927 0.00000 -2539.93993 0.00000 DYNA PRESS> 0.00000 -990.36241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727200 UPDECI: Nonbond update at step 727220 UPDECI: Nonbond update at step 727240 UPDECI: Nonbond update at step 727260 UPDECI: Nonbond update at step 727280 DYNA> 727300 1454.60000 -3796.11341 2036.81809 -5832.93150 298.52148 DYNA PROP> 21.08465 -3776.07082 2094.17967 20.04259 2213.12749 DYNA INTERN> 657.34301 926.77180 0.00000 376.60561 298.60081 DYNA EXTERN> -1828.54384 -3718.29053 0.00000 -2545.41837 0.00000 DYNA PRESS> 0.00000 -1475.41833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727300 UPDECI: Nonbond update at step 727320 UPDECI: Nonbond update at step 727340 UPDECI: Nonbond update at step 727360 UPDECI: Nonbond update at step 727380 DYNA> 727400 1454.80000 -3793.90661 2005.85209 -5799.75870 293.98302 DYNA PROP> 21.64837 -3776.98188 2065.52507 16.92473 2784.15602 DYNA INTERN> 686.90411 912.10845 0.00000 380.53417 316.24833 DYNA EXTERN> -1868.80647 -3692.60298 0.00000 -2534.14431 0.00000 DYNA PRESS> 0.00000 -1856.10401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 727400 1454.80000 -3793.90661 2005.85209 -5799.75870 293.98302 DYNA PROP> 21.64837 -3777.69566 2065.52507 16.21096 2784.15602 DYNA INTERN> 686.90411 912.10845 0.00000 380.53417 316.24833 DYNA EXTERN> -1868.80647 -3692.60298 0.00000 -2534.14431 0.00000 DYNA PRESS> 0.00000 -1856.10401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727400 UPDECI: Nonbond update at step 727420 UPDECI: Nonbond update at step 727440 UPDECI: Nonbond update at step 727460 UPDECI: Nonbond update at step 727480 DYNA> 727500 1455.00000 -3795.40131 2023.63450 -5819.03581 296.58925 DYNA PROP> 21.25130 -3776.02228 2080.93874 19.37902 1564.23794 DYNA INTERN> 651.18109 930.94303 0.00000 393.59378 326.37381 DYNA EXTERN> -1844.98884 -3745.14827 0.00000 -2530.99041 0.00000 DYNA PRESS> 0.00000 -1042.82529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727500 UPDECI: Nonbond update at step 727520 UPDECI: Nonbond update at step 727540 UPDECI: Nonbond update at step 727560 UPDECI: Nonbond update at step 727580 DYNA> 727600 1455.20000 -3796.97351 2072.01088 -5868.98439 303.67942 DYNA PROP> 20.77344 -3775.51438 2127.11012 21.45914 3931.25513 DYNA INTERN> 653.08844 910.92245 0.00000 375.48919 312.91567 DYNA EXTERN> -1886.99880 -3696.98987 0.00000 -2537.41147 0.00000 DYNA PRESS> 0.00000 -2620.83675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 727600 1455.20000 -3796.97351 2072.01088 -5868.98439 303.67942 DYNA PROP> 20.77344 -3783.96355 2127.11012 13.00996 3931.25513 DYNA INTERN> 653.08844 910.92245 0.00000 375.48919 312.91567 DYNA EXTERN> -1886.99880 -3696.98987 0.00000 -2537.41147 0.00000 DYNA PRESS> 0.00000 -2620.83675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727600 UPDECI: Nonbond update at step 727620 UPDECI: Nonbond update at step 727640 UPDECI: Nonbond update at step 727660 UPDECI: Nonbond update at step 727680 DYNA> 727700 1455.40000 -3795.50170 2058.03489 -5853.53660 301.63107 DYNA PROP> 21.05545 -3775.38468 2114.54627 20.11702 1218.81683 DYNA INTERN> 647.07839 893.80748 0.00000 383.96298 308.64781 DYNA EXTERN> -1871.80736 -3687.18249 0.00000 -2528.04340 0.00000 DYNA PRESS> 0.00000 -812.54455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727700 UPDECI: Nonbond update at step 727720 UPDECI: Nonbond update at step 727740 UPDECI: Nonbond update at step 727760 UPDECI: Nonbond update at step 727780 DYNA> 727800 1455.60000 -3794.17361 2062.91421 -5857.08782 302.34619 DYNA PROP> 21.20221 -3774.56937 2120.55742 19.60424 2482.67948 DYNA INTERN> 676.94994 922.85851 0.00000 415.06246 287.45010 DYNA EXTERN> -1895.13152 -3755.28897 0.00000 -2508.98834 0.00000 DYNA PRESS> 0.00000 -1655.11965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 727800 1455.60000 -3794.17361 2062.91421 -5857.08782 302.34619 DYNA PROP> 21.20221 -3775.03263 2120.55742 19.14098 2482.67948 DYNA INTERN> 676.94994 922.85851 0.00000 415.06246 287.45010 DYNA EXTERN> -1895.13152 -3755.28897 0.00000 -2508.98834 0.00000 DYNA PRESS> 0.00000 -1655.11965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727800 UPDECI: Nonbond update at step 727820 UPDECI: Nonbond update at step 727840 UPDECI: Nonbond update at step 727860 UPDECI: Nonbond update at step 727880 DYNA> 727900 1455.80000 -3793.50393 2058.47619 -5851.98012 301.69574 DYNA PROP> 21.35923 -3774.56235 2116.60620 18.94158 1895.61874 DYNA INTERN> 659.42544 958.10559 0.00000 360.84505 302.10937 DYNA EXTERN> -1898.06594 -3731.09831 0.00000 -2503.30132 0.00000 DYNA PRESS> 0.00000 -1263.74582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 727900 UPDECI: Nonbond update at step 727920 UPDECI: Nonbond update at step 727940 UPDECI: Nonbond update at step 727960 UPDECI: Nonbond update at step 727980 DYNA> 728000 1456.00000 -3795.41253 2075.56420 -5870.97673 304.20021 DYNA PROP> 21.05804 -3774.35406 2131.52893 21.05847 2838.74756 DYNA INTERN> 694.57187 898.60461 0.00000 382.23488 287.07573 DYNA EXTERN> -1886.73506 -3733.58485 0.00000 -2513.14390 0.00000 DYNA PRESS> 0.00000 -1892.49837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1456.00000 -3794.85342 2038.92864 -5833.78206 298.83080 AVER PROP> 21.17624 -3775.63900 2096.56780 19.21442 2151.92194 AVER INTERN> 662.14220 936.96922 0.00000 376.39686 306.62852 AVER EXTERN> -1878.10083 -3707.31893 0.00000 -2530.49909 0.00000 AVER PRESS> 0.00000 -1434.61463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1456.00000 1.36325 23.50408 24.23961 3.44482 FLUC PROP> 0.23680 0.70441 22.75042 1.29265 765.90818 FLUC INTERN> 19.00409 20.65555 0.00000 15.20477 12.17096 FLUC EXTERN> 22.84266 19.46491 0.00000 13.96187 0.00000 FLUC PRESS> 0.00000 510.60545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.93276922E-03 1.93276922E-03 E AT STEP 0 : -3776.6063 -3776.6063 CORR. COEFFICIENT : 0.79207537 0.79207537 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 728000 1456.00000 -3795.41253 2075.56420 -5870.97673 304.20021 DYNA PROP> 21.05804 -3775.00688 2131.52893 20.40565 2838.74756 DYNA INTERN> 694.57187 898.60461 0.00000 382.23488 287.07573 DYNA EXTERN> -1886.73506 -3733.58485 0.00000 -2513.14390 0.00000 DYNA PRESS> 0.00000 -1892.49837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728000 UPDECI: Nonbond update at step 728020 UPDECI: Nonbond update at step 728040 UPDECI: Nonbond update at step 728060 UPDECI: Nonbond update at step 728080 DYNA> 728100 1456.20000 -3792.94788 2032.19569 -5825.14357 297.84401 DYNA PROP> 21.44178 -3774.71062 2090.80698 18.23726 1194.15751 DYNA INTERN> 682.80739 938.23553 0.00000 377.03561 311.63049 DYNA EXTERN> -1886.53513 -3727.77672 0.00000 -2520.54075 0.00000 DYNA PRESS> 0.00000 -796.10501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728100 UPDECI: Nonbond update at step 728120 UPDECI: Nonbond update at step 728140 UPDECI: Nonbond update at step 728160 UPDECI: Nonbond update at step 728180 DYNA> 728200 1456.40000 -3794.85252 2020.72359 -5815.57611 296.16262 DYNA PROP> 21.04640 -3774.30824 2077.45784 20.54428 2852.18981 DYNA INTERN> 658.07812 959.04518 0.00000 384.11195 317.07733 DYNA EXTERN> -1869.31869 -3739.34711 0.00000 -2525.22289 0.00000 DYNA PRESS> 0.00000 -1901.45988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 728200 1456.40000 -3794.85252 2020.72359 -5815.57611 296.16262 DYNA PROP> 21.04640 -3774.07148 2077.45784 20.78103 2852.18981 DYNA INTERN> 658.07812 959.04518 0.00000 384.11195 317.07733 DYNA EXTERN> -1869.31869 -3739.34711 0.00000 -2525.22289 0.00000 DYNA PRESS> 0.00000 -1901.45988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728200 UPDECI: Nonbond update at step 728220 UPDECI: Nonbond update at step 728240 UPDECI: Nonbond update at step 728260 UPDECI: Nonbond update at step 728280 DYNA> 728300 1456.60000 -3795.47703 2041.70713 -5837.18415 299.23803 DYNA PROP> 21.15930 -3775.45206 2098.92280 20.02497 896.96065 DYNA INTERN> 651.90096 913.90388 0.00000 363.48028 306.45890 DYNA EXTERN> -1828.65160 -3706.95404 0.00000 -2537.32253 0.00000 DYNA PRESS> 0.00000 -597.97377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728300 UPDECI: Nonbond update at step 728320 UPDECI: Nonbond update at step 728340 UPDECI: Nonbond update at step 728360 UPDECI: Nonbond update at step 728380 DYNA> 728400 1456.80000 -3794.70900 2018.72882 -5813.43782 295.87027 DYNA PROP> 21.53364 -3776.52202 2078.06949 18.18698 2586.83221 DYNA INTERN> 664.49797 968.47781 0.00000 376.13458 300.16865 DYNA EXTERN> -1879.07605 -3695.41995 0.00000 -2548.22083 0.00000 DYNA PRESS> 0.00000 -1724.55481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 728400 1456.80000 -3794.70900 2018.72882 -5813.43782 295.87027 DYNA PROP> 21.53364 -3775.72790 2078.06949 18.98109 2586.83221 DYNA INTERN> 664.49797 968.47781 0.00000 376.13458 300.16865 DYNA EXTERN> -1879.07605 -3695.41995 0.00000 -2548.22083 0.00000 DYNA PRESS> 0.00000 -1724.55481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728400 UPDECI: Nonbond update at step 728420 UPDECI: Nonbond update at step 728440 UPDECI: Nonbond update at step 728460 UPDECI: Nonbond update at step 728480 DYNA> 728500 1457.00000 -3795.30851 2017.55259 -5812.86110 295.69787 DYNA PROP> 21.33707 -3776.40631 2076.27680 18.90220 2962.70418 DYNA INTERN> 693.89689 937.82878 0.00000 396.49283 291.92961 DYNA EXTERN> -1858.91284 -3716.36616 0.00000 -2557.73021 0.00000 DYNA PRESS> 0.00000 -1975.13612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728500 UPDECI: Nonbond update at step 728520 UPDECI: Nonbond update at step 728540 UPDECI: Nonbond update at step 728560 UPDECI: Nonbond update at step 728580 DYNA> 728600 1457.20000 -3795.09122 1971.26964 -5766.36086 288.91452 DYNA PROP> 21.33245 -3776.18734 2030.05437 18.90388 1194.95353 DYNA INTERN> 669.17692 963.30065 0.00000 403.82567 312.73623 DYNA EXTERN> -1869.57067 -3695.25179 0.00000 -2550.57786 0.00000 DYNA PRESS> 0.00000 -796.63569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 728600 1457.20000 -3795.09122 1971.26964 -5766.36086 288.91452 DYNA PROP> 21.33245 -3777.81346 2030.05437 17.27776 1194.95353 DYNA INTERN> 669.17692 963.30065 0.00000 403.82567 312.73623 DYNA EXTERN> -1869.57067 -3695.25179 0.00000 -2550.57786 0.00000 DYNA PRESS> 0.00000 -796.63569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728600 UPDECI: Nonbond update at step 728620 UPDECI: Nonbond update at step 728640 UPDECI: Nonbond update at step 728660 UPDECI: Nonbond update at step 728680 DYNA> 728700 1457.40000 -3796.30944 2039.85615 -5836.16559 298.96674 DYNA PROP> 21.16991 -3776.03370 2097.49736 20.27574 2610.42350 DYNA INTERN> 648.70650 940.74580 0.00000 362.05771 303.62886 DYNA EXTERN> -1853.39789 -3683.20188 0.00000 -2554.70467 0.00000 DYNA PRESS> 0.00000 -1740.28233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728700 UPDECI: Nonbond update at step 728720 UPDECI: Nonbond update at step 728740 UPDECI: Nonbond update at step 728760 UPDECI: Nonbond update at step 728780 DYNA> 728800 1457.60000 -3793.97022 2062.53444 -5856.50466 302.29053 DYNA PROP> 21.22970 -3775.15910 2120.79359 18.81113 1626.94428 DYNA INTERN> 664.26271 928.15915 0.00000 371.16985 305.28234 DYNA EXTERN> -1876.36346 -3707.54359 0.00000 -2541.47166 0.00000 DYNA PRESS> 0.00000 -1084.62952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 728800 1457.60000 -3793.97022 2062.53444 -5856.50466 302.29053 DYNA PROP> 21.22970 -3769.34271 2120.79359 24.62752 1626.94428 DYNA INTERN> 664.26271 928.15915 0.00000 371.16985 305.28234 DYNA EXTERN> -1876.36346 -3707.54359 0.00000 -2541.47166 0.00000 DYNA PRESS> 0.00000 -1084.62952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728800 UPDECI: Nonbond update at step 728820 UPDECI: Nonbond update at step 728840 UPDECI: Nonbond update at step 728860 UPDECI: Nonbond update at step 728880 DYNA> 728900 1457.80000 -3794.18095 1999.17105 -5793.35200 293.00383 DYNA PROP> 20.94548 -3774.80180 2056.12599 19.37915 3638.50344 DYNA INTERN> 653.88375 983.34004 0.00000 371.07398 335.35396 DYNA EXTERN> -1886.55184 -3711.62415 0.00000 -2538.82774 0.00000 DYNA PRESS> 0.00000 -2425.66896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 728900 UPDECI: Nonbond update at step 728920 UPDECI: Nonbond update at step 728940 UPDECI: Nonbond update at step 728960 UPDECI: Nonbond update at step 728980 DYNA> 729000 1458.00000 -3792.85014 2040.12501 -5832.97516 299.00615 DYNA PROP> 21.50304 -3774.30908 2098.66551 18.54106 2104.63487 DYNA INTERN> 669.29219 943.34585 0.00000 397.83345 308.38707 DYNA EXTERN> -1860.62304 -3777.49033 0.00000 -2513.72035 0.00000 DYNA PRESS> 0.00000 -1403.08991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1458.00000 -3794.68307 2032.40176 -5827.08483 297.87421 AVER PROP> 21.21743 -3775.37473 2090.33361 19.30834 2098.23803 AVER INTERN> 664.65831 937.99070 0.00000 380.89888 305.28442 AVER EXTERN> -1863.55173 -3714.55166 0.00000 -2537.81374 0.00000 AVER PRESS> 0.00000 -1398.82535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1458.00000 1.35444 24.45981 24.84528 3.58489 FLUC PROP> 0.21522 0.80018 23.77102 1.15547 815.65982 FLUC INTERN> 18.22366 21.69230 0.00000 11.41068 11.88071 FLUC EXTERN> 17.42599 20.25442 0.00000 15.09079 0.00000 FLUC PRESS> 0.00000 543.77321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.34100787E-04 -2.34100787E-04 E AT STEP 0 : -3775.2576 -3775.2576 CORR. COEFFICIENT : -8.44544346E-02 -8.44544346E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 729000 1458.00000 -3792.85014 2040.12501 -5832.97516 299.00615 DYNA PROP> 21.50304 -3773.26589 2098.66551 19.58425 2104.63487 DYNA INTERN> 669.29219 943.34585 0.00000 397.83345 308.38707 DYNA EXTERN> -1860.62304 -3777.49033 0.00000 -2513.72035 0.00000 DYNA PRESS> 0.00000 -1403.08991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729000 UPDECI: Nonbond update at step 729020 UPDECI: Nonbond update at step 729040 UPDECI: Nonbond update at step 729060 UPDECI: Nonbond update at step 729080 DYNA> 729100 1458.20000 -3793.06991 2030.81348 -5823.88339 297.64142 DYNA PROP> 21.26121 -3774.55041 2089.14466 18.51951 1396.94472 DYNA INTERN> 664.61544 975.47805 0.00000 371.12559 302.90506 DYNA EXTERN> -1896.18936 -3719.07043 0.00000 -2522.74773 0.00000 DYNA PRESS> 0.00000 -931.29648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729100 UPDECI: Nonbond update at step 729120 UPDECI: Nonbond update at step 729140 UPDECI: Nonbond update at step 729160 UPDECI: Nonbond update at step 729180 DYNA> 729200 1458.40000 -3793.55713 2060.25568 -5853.81281 301.95655 DYNA PROP> 21.48394 -3774.68458 2118.30045 18.87255 1199.24052 DYNA INTERN> 677.91210 930.74657 0.00000 361.74105 291.87313 DYNA EXTERN> -1879.02244 -3708.00947 0.00000 -2529.05375 0.00000 DYNA PRESS> 0.00000 -799.49368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 729200 1458.40000 -3793.55713 2060.25568 -5853.81281 301.95655 DYNA PROP> 21.48394 -3774.70531 2118.30045 18.85182 1199.24052 DYNA INTERN> 677.91210 930.74657 0.00000 361.74105 291.87313 DYNA EXTERN> -1879.02244 -3708.00947 0.00000 -2529.05375 0.00000 DYNA PRESS> 0.00000 -799.49368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729200 UPDECI: Nonbond update at step 729220 UPDECI: Nonbond update at step 729240 UPDECI: Nonbond update at step 729260 UPDECI: Nonbond update at step 729280 DYNA> 729300 1458.60000 -3795.61146 2062.46613 -5858.07759 302.28052 DYNA PROP> 20.86294 -3774.91232 2118.63485 20.69914 3031.36441 DYNA INTERN> 631.24191 963.51964 0.00000 387.11206 304.70371 DYNA EXTERN> -1872.69831 -3726.02220 0.00000 -2545.93439 0.00000 DYNA PRESS> 0.00000 -2020.90961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729300 UPDECI: Nonbond update at step 729320 UPDECI: Nonbond update at step 729340 UPDECI: Nonbond update at step 729360 UPDECI: Nonbond update at step 729380 DYNA> 729400 1458.80000 -3793.62119 2048.50817 -5842.12936 300.23480 DYNA PROP> 21.19797 -3775.04915 2106.94750 18.57204 2727.38571 DYNA INTERN> 640.27509 932.07870 0.00000 376.83298 324.44000 DYNA EXTERN> -1838.09467 -3731.30372 0.00000 -2546.35773 0.00000 DYNA PRESS> 0.00000 -1818.25714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 729400 1458.80000 -3793.62119 2048.50817 -5842.12936 300.23480 DYNA PROP> 21.19797 -3774.73525 2106.94750 18.88594 2727.38571 DYNA INTERN> 640.27509 932.07870 0.00000 376.83298 324.44000 DYNA EXTERN> -1838.09467 -3731.30372 0.00000 -2546.35773 0.00000 DYNA PRESS> 0.00000 -1818.25714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729400 UPDECI: Nonbond update at step 729420 UPDECI: Nonbond update at step 729440 UPDECI: Nonbond update at step 729460 UPDECI: Nonbond update at step 729480 DYNA> 729500 1459.00000 -3795.89092 2048.88258 -5844.77350 300.28968 DYNA PROP> 20.90534 -3774.86700 2104.71635 21.02392 3426.46583 DYNA INTERN> 673.56607 964.37733 0.00000 374.21980 289.34678 DYNA EXTERN> -1896.47375 -3685.85627 0.00000 -2563.95346 0.00000 DYNA PRESS> 0.00000 -2284.31056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729500 UPDECI: Nonbond update at step 729520 UPDECI: Nonbond update at step 729540 UPDECI: Nonbond update at step 729560 UPDECI: Nonbond update at step 729580 DYNA> 729600 1459.20000 -3793.71736 2053.16547 -5846.88283 300.91739 DYNA PROP> 21.14688 -3774.91310 2111.05822 18.80426 2865.84475 DYNA INTERN> 649.06921 947.60963 0.00000 358.25177 315.96249 DYNA EXTERN> -1880.47293 -3690.32279 0.00000 -2546.98022 0.00000 DYNA PRESS> 0.00000 -1910.56317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 729600 1459.20000 -3793.71736 2053.16547 -5846.88283 300.91739 DYNA PROP> 21.14688 -3774.46752 2111.05822 19.24984 2865.84475 DYNA INTERN> 649.06921 947.60963 0.00000 358.25177 315.96249 DYNA EXTERN> -1880.47293 -3690.32279 0.00000 -2546.98022 0.00000 DYNA PRESS> 0.00000 -1910.56317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729600 UPDECI: Nonbond update at step 729620 UPDECI: Nonbond update at step 729640 UPDECI: Nonbond update at step 729660 UPDECI: Nonbond update at step 729680 DYNA> 729700 1459.40000 -3795.51819 2106.74069 -5902.25888 308.76952 DYNA PROP> 20.87787 -3774.51191 2162.78389 21.00628 1615.79605 DYNA INTERN> 653.84011 925.01186 0.00000 389.13900 300.75400 DYNA EXTERN> -1875.20572 -3759.82549 0.00000 -2535.97265 0.00000 DYNA PRESS> 0.00000 -1077.19737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729700 UPDECI: Nonbond update at step 729720 UPDECI: Nonbond update at step 729740 UPDECI: Nonbond update at step 729760 UPDECI: Nonbond update at step 729780 DYNA> 729800 1459.60000 -3793.02895 2031.21699 -5824.24594 297.70056 DYNA PROP> 21.46898 -3774.71500 2089.92590 18.31396 2024.33251 DYNA INTERN> 670.17540 921.38694 0.00000 404.02236 315.40152 DYNA EXTERN> -1874.02935 -3727.59240 0.00000 -2533.61042 0.00000 DYNA PRESS> 0.00000 -1349.55501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 729800 1459.60000 -3793.02895 2031.21699 -5824.24594 297.70056 DYNA PROP> 21.46898 -3775.27767 2089.92590 17.75128 2024.33251 DYNA INTERN> 670.17540 921.38694 0.00000 404.02236 315.40152 DYNA EXTERN> -1874.02935 -3727.59240 0.00000 -2533.61042 0.00000 DYNA PRESS> 0.00000 -1349.55501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729800 UPDECI: Nonbond update at step 729820 UPDECI: Nonbond update at step 729840 UPDECI: Nonbond update at step 729860 UPDECI: Nonbond update at step 729880 DYNA> 729900 1459.80000 -3794.38010 2041.22936 -5835.60946 299.16800 DYNA PROP> 21.28206 -3774.06161 2098.77328 20.31848 2870.42728 DYNA INTERN> 672.83363 923.39831 0.00000 382.25932 310.41364 DYNA EXTERN> -1856.28654 -3742.10585 0.00000 -2526.12198 0.00000 DYNA PRESS> 0.00000 -1913.61819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 729900 UPDECI: Nonbond update at step 729920 UPDECI: Nonbond update at step 729940 UPDECI: Nonbond update at step 729960 UPDECI: Nonbond update at step 729980 DYNA> 730000 1460.00000 -3790.87334 2039.07154 -5829.94488 298.85175 DYNA PROP> 21.68753 -3773.49785 2099.82261 17.37549 2093.68023 DYNA INTERN> 691.83283 962.29966 0.00000 375.87130 297.07334 DYNA EXTERN> -1884.73828 -3759.40629 0.00000 -2512.87744 0.00000 DYNA PRESS> 0.00000 -1395.78682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1460.00000 -3793.84812 2044.08728 -5837.93540 299.58687 AVER PROP> 21.24335 -3774.56973 2101.93151 19.27838 2122.24131 AVER INTERN> 664.56120 943.71341 0.00000 382.29212 304.48935 AVER EXTERN> -1868.94468 -3728.39447 0.00000 -2535.65232 0.00000 AVER PRESS> 0.00000 -1414.82754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1460.00000 1.09501 26.19702 26.76746 3.83951 FLUC PROP> 0.22015 0.46375 25.65454 1.12568 807.13063 FLUC INTERN> 17.54421 22.38349 0.00000 11.52222 11.71907 FLUC EXTERN> 16.85201 21.09660 0.00000 13.91310 0.00000 FLUC PRESS> 0.00000 538.08709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.43551149E-04 4.43551149E-04 E AT STEP 0 : -3774.7917 -3774.7917 CORR. COEFFICIENT : 0.27610364 0.27610364 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 730000 1460.00000 -3790.87334 2039.07154 -5829.94488 298.85175 DYNA PROP> 21.68753 -3775.43754 2099.82261 15.43579 2093.68023 DYNA INTERN> 691.83283 962.29966 0.00000 375.87130 297.07334 DYNA EXTERN> -1884.73828 -3759.40629 0.00000 -2512.87744 0.00000 DYNA PRESS> 0.00000 -1395.78682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730000 UPDECI: Nonbond update at step 730020 UPDECI: Nonbond update at step 730040 UPDECI: Nonbond update at step 730060 UPDECI: Nonbond update at step 730080 DYNA> 730100 1460.20000 -3791.86957 2040.46067 -5832.33024 299.05534 DYNA PROP> 21.50823 -3772.48377 2099.63459 19.38580 2708.52542 DYNA INTERN> 693.17377 932.69503 0.00000 390.60013 304.90758 DYNA EXTERN> -1883.17150 -3763.80231 0.00000 -2506.73294 0.00000 DYNA PRESS> 0.00000 -1805.68361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730100 UPDECI: Nonbond update at step 730120 UPDECI: Nonbond update at step 730140 UPDECI: Nonbond update at step 730160 UPDECI: Nonbond update at step 730180 DYNA> 730200 1460.40000 -3790.95716 2053.50668 -5844.46384 300.96740 DYNA PROP> 21.70744 -3772.47424 2113.86699 18.48292 2383.19689 DYNA INTERN> 665.53811 961.90527 0.00000 385.85831 309.09829 DYNA EXTERN> -1913.14001 -3742.83352 0.00000 -2510.89030 0.00000 DYNA PRESS> 0.00000 -1588.79793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 730200 1460.40000 -3790.95716 2053.50668 -5844.46384 300.96740 DYNA PROP> 21.70744 -3770.30259 2113.86699 20.65457 2383.19689 DYNA INTERN> 665.53811 961.90527 0.00000 385.85831 309.09829 DYNA EXTERN> -1913.14001 -3742.83352 0.00000 -2510.89030 0.00000 DYNA PRESS> 0.00000 -1588.79793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730200 UPDECI: Nonbond update at step 730220 UPDECI: Nonbond update at step 730240 UPDECI: Nonbond update at step 730260 UPDECI: Nonbond update at step 730280 DYNA> 730300 1460.60000 -3791.31242 2077.00193 -5868.31435 304.41093 DYNA PROP> 21.46405 -3772.03117 2135.92109 19.28125 1054.67107 DYNA INTERN> 673.73096 949.32766 0.00000 365.50687 302.84109 DYNA EXTERN> -1899.31349 -3758.10527 0.00000 -2502.30216 0.00000 DYNA PRESS> 0.00000 -703.11404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730300 UPDECI: Nonbond update at step 730320 UPDECI: Nonbond update at step 730340 UPDECI: Nonbond update at step 730360 UPDECI: Nonbond update at step 730380 DYNA> 730400 1460.80000 -3791.33547 2070.84319 -5862.17866 303.50829 DYNA PROP> 21.50400 -3772.29247 2130.18559 19.04299 1567.47526 DYNA INTERN> 677.26220 949.33485 0.00000 358.31203 288.26089 DYNA EXTERN> -1890.95157 -3737.04257 0.00000 -2507.35449 0.00000 DYNA PRESS> 0.00000 -1044.98351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 730400 1460.80000 -3791.33547 2070.84319 -5862.17866 303.50829 DYNA PROP> 21.50400 -3777.93889 2130.18559 13.39658 1567.47526 DYNA INTERN> 677.26220 949.33485 0.00000 358.31203 288.26089 DYNA EXTERN> -1890.95157 -3737.04257 0.00000 -2507.35449 0.00000 DYNA PRESS> 0.00000 -1044.98351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730400 UPDECI: Nonbond update at step 730420 UPDECI: Nonbond update at step 730440 UPDECI: Nonbond update at step 730460 UPDECI: Nonbond update at step 730480 DYNA> 730500 1461.00000 -3791.30942 2037.41494 -5828.72436 298.60895 DYNA PROP> 21.41547 -3771.56093 2096.38792 19.74849 2407.03008 DYNA INTERN> 672.39380 950.38528 0.00000 364.76002 317.11702 DYNA EXTERN> -1884.43364 -3728.32492 0.00000 -2520.62192 0.00000 DYNA PRESS> 0.00000 -1604.68672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730500 UPDECI: Nonbond update at step 730520 UPDECI: Nonbond update at step 730540 UPDECI: Nonbond update at step 730560 UPDECI: Nonbond update at step 730580 DYNA> 730600 1461.20000 -3790.81443 2042.48539 -5833.29982 299.35209 DYNA PROP> 21.71085 -3772.06907 2102.05934 18.74536 3178.04834 DYNA INTERN> 710.04858 921.57193 0.00000 375.66190 304.02554 DYNA EXTERN> -1904.05492 -3707.90335 0.00000 -2532.64950 0.00000 DYNA PRESS> 0.00000 -2118.69890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 730600 1461.20000 -3790.81443 2042.48539 -5833.29982 299.35209 DYNA PROP> 21.71085 -3775.83031 2102.05934 14.98412 3178.04834 DYNA INTERN> 710.04858 921.57193 0.00000 375.66190 304.02554 DYNA EXTERN> -1904.05492 -3707.90335 0.00000 -2532.64950 0.00000 DYNA PRESS> 0.00000 -2118.69890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730600 UPDECI: Nonbond update at step 730620 UPDECI: Nonbond update at step 730640 UPDECI: Nonbond update at step 730660 UPDECI: Nonbond update at step 730680 DYNA> 730700 1461.40000 -3792.28558 2013.48648 -5805.77206 295.10193 DYNA PROP> 21.40422 -3772.04879 2071.81077 20.23679 488.50895 DYNA INTERN> 681.43942 939.46796 0.00000 377.93043 294.20491 DYNA EXTERN> -1857.47550 -3716.32802 0.00000 -2525.01125 0.00000 DYNA PRESS> 0.00000 -325.67264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730700 UPDECI: Nonbond update at step 730720 UPDECI: Nonbond update at step 730740 UPDECI: Nonbond update at step 730760 UPDECI: Nonbond update at step 730780 DYNA> 730800 1461.60000 -3792.38101 2028.97151 -5821.35252 297.37146 DYNA PROP> 21.36165 -3772.34537 2087.11776 20.03564 1834.68890 DYNA INTERN> 675.29986 931.01766 0.00000 377.94135 302.77218 DYNA EXTERN> -1850.62703 -3726.36580 0.00000 -2531.39073 0.00000 DYNA PRESS> 0.00000 -1223.12593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 730800 1461.60000 -3792.38101 2028.97151 -5821.35252 297.37146 DYNA PROP> 21.36165 -3775.23517 2087.11776 17.14584 1834.68890 DYNA INTERN> 675.29986 931.01766 0.00000 377.94135 302.77218 DYNA EXTERN> -1850.62703 -3726.36580 0.00000 -2531.39073 0.00000 DYNA PRESS> 0.00000 -1223.12593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730800 UPDECI: Nonbond update at step 730820 UPDECI: Nonbond update at step 730840 UPDECI: Nonbond update at step 730860 UPDECI: Nonbond update at step 730880 DYNA> 730900 1461.80000 -3791.61898 2023.43348 -5815.05246 296.55979 DYNA PROP> 21.20083 -3772.42963 2081.98552 19.18935 781.92900 DYNA INTERN> 661.82272 926.69388 0.00000 376.17495 280.17083 DYNA EXTERN> -1829.17419 -3706.79621 0.00000 -2523.94443 0.00000 DYNA PRESS> 0.00000 -521.28600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 730900 UPDECI: Nonbond update at step 730920 UPDECI: Nonbond update at step 730940 UPDECI: Nonbond update at step 730960 UPDECI: Nonbond update at step 730980 DYNA> 731000 1462.00000 -3791.72054 2009.64281 -5801.36336 294.53860 DYNA PROP> 21.56975 -3773.65647 2069.46275 18.06407 1320.06374 DYNA INTERN> 674.77498 941.19791 0.00000 399.14639 299.21067 DYNA EXTERN> -1883.27973 -3700.52007 0.00000 -2531.89351 0.00000 DYNA PRESS> 0.00000 -880.04249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1462.00000 -3791.90645 2040.48770 -5832.39415 299.05930 AVER PROP> 21.42478 -3772.31376 2099.25900 19.59269 2039.39742 AVER INTERN> 674.65143 937.24047 0.00000 380.84381 303.34918 AVER EXTERN> -1880.19966 -3728.98771 0.00000 -2519.29167 0.00000 AVER PRESS> 0.00000 -1359.59828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1462.00000 1.08696 23.64348 24.27474 3.46525 FLUC PROP> 0.20922 0.47216 23.10145 1.08208 736.94004 FLUC INTERN> 17.60184 19.93370 0.00000 14.26521 11.52644 FLUC EXTERN> 18.06427 27.41981 0.00000 12.04999 0.00000 FLUC PRESS> 0.00000 491.29336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.23792936E-05 -9.23792936E-05 E AT STEP 0 : -3772.2675 -3772.2675 CORR. COEFFICIENT : -5.64802131E-02 -5.64802131E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 731000 1462.00000 -3791.72054 2009.64281 -5801.36336 294.53860 DYNA PROP> 21.56975 -3771.60595 2069.46275 20.11459 1320.06374 DYNA INTERN> 674.77498 941.19791 0.00000 399.14639 299.21067 DYNA EXTERN> -1883.27973 -3700.52007 0.00000 -2531.89351 0.00000 DYNA PRESS> 0.00000 -880.04249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731000 UPDECI: Nonbond update at step 731020 UPDECI: Nonbond update at step 731040 UPDECI: Nonbond update at step 731060 UPDECI: Nonbond update at step 731080 DYNA> 731100 1462.20000 -3793.42476 2050.91532 -5844.34008 300.58760 DYNA PROP> 21.32275 -3773.92830 2109.46940 19.49646 792.87379 DYNA INTERN> 679.80802 926.99788 0.00000 370.11865 313.75797 DYNA EXTERN> -1862.14188 -3740.82677 0.00000 -2532.05396 0.00000 DYNA PRESS> 0.00000 -528.58253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731100 UPDECI: Nonbond update at step 731120 UPDECI: Nonbond update at step 731140 UPDECI: Nonbond update at step 731160 UPDECI: Nonbond update at step 731180 DYNA> 731200 1462.40000 -3793.42031 2019.98502 -5813.40533 296.05438 DYNA PROP> 21.43795 -3773.73472 2078.49051 19.68559 2736.32308 DYNA INTERN> 698.77634 937.29052 0.00000 390.52545 313.20641 DYNA EXTERN> -1890.67999 -3713.52212 0.00000 -2549.00193 0.00000 DYNA PRESS> 0.00000 -1824.21539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 731200 1462.40000 -3793.42031 2019.98502 -5813.40533 296.05438 DYNA PROP> 21.43795 -3774.02941 2078.49051 19.39091 2736.32308 DYNA INTERN> 698.77634 937.29052 0.00000 390.52545 313.20641 DYNA EXTERN> -1890.67999 -3713.52212 0.00000 -2549.00193 0.00000 DYNA PRESS> 0.00000 -1824.21539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731200 UPDECI: Nonbond update at step 731220 UPDECI: Nonbond update at step 731240 UPDECI: Nonbond update at step 731260 UPDECI: Nonbond update at step 731280 DYNA> 731300 1462.60000 -3792.13461 2039.20625 -5831.34086 298.87149 DYNA PROP> 21.29932 -3772.82591 2097.45726 19.30870 426.39364 DYNA INTERN> 667.54112 955.10573 0.00000 393.46276 298.46891 DYNA EXTERN> -1880.67593 -3725.08668 0.00000 -2540.15677 0.00000 DYNA PRESS> 0.00000 -284.26243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731300 UPDECI: Nonbond update at step 731320 UPDECI: Nonbond update at step 731340 UPDECI: Nonbond update at step 731360 UPDECI: Nonbond update at step 731380 DYNA> 731400 1462.80000 -3791.47018 2050.22111 -5841.69129 300.48586 DYNA PROP> 21.68882 -3772.77443 2109.94001 18.69574 2933.64590 DYNA INTERN> 705.87009 930.06507 0.00000 374.99902 313.05400 DYNA EXTERN> -1904.00430 -3730.80750 0.00000 -2530.86767 0.00000 DYNA PRESS> 0.00000 -1955.76393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 731400 1462.80000 -3791.47018 2050.22111 -5841.69129 300.48586 DYNA PROP> 21.68882 -3775.10910 2109.94001 16.36108 2933.64590 DYNA INTERN> 705.87009 930.06507 0.00000 374.99902 313.05400 DYNA EXTERN> -1904.00430 -3730.80750 0.00000 -2530.86767 0.00000 DYNA PRESS> 0.00000 -1955.76393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731400 UPDECI: Nonbond update at step 731420 UPDECI: Nonbond update at step 731440 UPDECI: Nonbond update at step 731460 UPDECI: Nonbond update at step 731480 DYNA> 731500 1463.00000 -3792.81948 2046.85649 -5839.67596 299.99273 DYNA PROP> 21.42072 -3772.41438 2105.30096 20.40509 1997.30733 DYNA INTERN> 688.53311 901.42976 0.00000 374.44082 294.12552 DYNA EXTERN> -1840.06672 -3736.13434 0.00000 -2522.00411 0.00000 DYNA PRESS> 0.00000 -1331.53822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731500 UPDECI: Nonbond update at step 731520 UPDECI: Nonbond update at step 731540 UPDECI: Nonbond update at step 731560 UPDECI: Nonbond update at step 731580 DYNA> 731600 1463.20000 -3793.40293 2053.98466 -5847.38758 301.03745 DYNA PROP> 21.26148 -3772.09435 2111.82779 21.30858 2510.78798 DYNA INTERN> 670.50124 917.91402 0.00000 393.81703 324.24439 DYNA EXTERN> -1868.69323 -3749.00005 0.00000 -2536.17099 0.00000 DYNA PRESS> 0.00000 -1673.85865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 731600 1463.20000 -3793.40293 2053.98466 -5847.38758 301.03745 DYNA PROP> 21.26148 -3776.81162 2111.82779 16.59131 2510.78798 DYNA INTERN> 670.50124 917.91402 0.00000 393.81703 324.24439 DYNA EXTERN> -1868.69323 -3749.00005 0.00000 -2536.17099 0.00000 DYNA PRESS> 0.00000 -1673.85865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731600 UPDECI: Nonbond update at step 731620 UPDECI: Nonbond update at step 731640 UPDECI: Nonbond update at step 731660 UPDECI: Nonbond update at step 731680 DYNA> 731700 1463.40000 -3789.47131 2021.71879 -5811.19010 296.30848 DYNA PROP> 21.80695 -3771.23186 2081.88589 18.23945 1518.05172 DYNA INTERN> 698.65859 940.73788 0.00000 402.53596 284.26106 DYNA EXTERN> -1870.02424 -3744.61358 0.00000 -2522.74576 0.00000 DYNA PRESS> 0.00000 -1012.03448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731700 UPDECI: Nonbond update at step 731720 UPDECI: Nonbond update at step 731740 UPDECI: Nonbond update at step 731760 UPDECI: Nonbond update at step 731780 DYNA> 731800 1463.60000 -3789.70104 2081.32634 -5871.02738 305.04472 DYNA PROP> 21.35468 -3770.03163 2139.95300 19.66942 1879.02242 DYNA INTERN> 678.79843 931.47748 0.00000 366.37162 280.86969 DYNA EXTERN> -1847.92978 -3765.83735 0.00000 -2514.77748 0.00000 DYNA PRESS> 0.00000 -1252.68161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 731800 1463.60000 -3789.70104 2081.32634 -5871.02738 305.04472 DYNA PROP> 21.35468 -3769.93185 2139.95300 19.76919 1879.02242 DYNA INTERN> 678.79843 931.47748 0.00000 366.37162 280.86969 DYNA EXTERN> -1847.92978 -3765.83735 0.00000 -2514.77748 0.00000 DYNA PRESS> 0.00000 -1252.68161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731800 UPDECI: Nonbond update at step 731820 UPDECI: Nonbond update at step 731840 UPDECI: Nonbond update at step 731860 UPDECI: Nonbond update at step 731880 DYNA> 731900 1463.80000 -3789.59087 2054.02069 -5843.61157 301.04274 DYNA PROP> 21.31728 -3769.60169 2112.50711 19.98919 3092.51888 DYNA INTERN> 669.81546 920.19103 0.00000 393.79126 290.38698 DYNA EXTERN> -1867.44808 -3725.18940 0.00000 -2525.15882 0.00000 DYNA PRESS> 0.00000 -2061.67925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 731900 UPDECI: Nonbond update at step 731920 UPDECI: Nonbond update at step 731940 UPDECI: Nonbond update at step 731960 UPDECI: Nonbond update at step 731980 DYNA> 732000 1464.00000 -3789.22020 2045.81829 -5835.03849 299.84057 DYNA PROP> 21.29096 -3770.05861 2104.78660 19.16159 925.88560 DYNA INTERN> 654.00100 966.29564 0.00000 387.40168 291.44386 DYNA EXTERN> -1864.80971 -3758.09863 0.00000 -2511.27234 0.00000 DYNA PRESS> 0.00000 -617.25707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1464.00000 -3791.60362 2040.14440 -5831.74802 299.00899 AVER PROP> 21.39358 -3771.98025 2099.02244 19.62337 2099.99897 AVER INTERN> 678.93487 939.68502 0.00000 381.42987 300.85621 AVER EXTERN> -1870.92900 -3731.88478 0.00000 -2529.84021 0.00000 AVER PRESS> 0.00000 -1399.99931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1464.00000 1.75919 26.29556 26.81655 3.85395 FLUC PROP> 0.20954 1.41495 25.71703 1.15610 850.14528 FLUC INTERN> 18.62933 23.60790 0.00000 13.51360 11.80728 FLUC EXTERN> 20.16886 17.34098 0.00000 8.51042 0.00000 FLUC PRESS> 0.00000 566.76352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.69288305E-03 4.69288305E-03 E AT STEP 0 : -3774.3290 -3774.3290 CORR. COEFFICIENT : 0.95743446 0.95743446 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 732000 1464.00000 -3789.22020 2045.81829 -5835.03849 299.84057 DYNA PROP> 21.29096 -3775.67589 2104.78660 13.54431 925.88560 DYNA INTERN> 654.00100 966.29564 0.00000 387.40168 291.44386 DYNA EXTERN> -1864.80971 -3758.09863 0.00000 -2511.27234 0.00000 DYNA PRESS> 0.00000 -617.25707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732000 UPDECI: Nonbond update at step 732020 UPDECI: Nonbond update at step 732040 UPDECI: Nonbond update at step 732060 UPDECI: Nonbond update at step 732080 DYNA> 732100 1464.20000 -3787.80763 2043.09120 -5830.89884 299.44088 DYNA PROP> 21.66394 -3770.13708 2103.54927 17.67056 2278.90362 DYNA INTERN> 686.54809 944.52476 0.00000 374.28012 308.84800 DYNA EXTERN> -1898.81094 -3715.58531 0.00000 -2530.70357 0.00000 DYNA PRESS> 0.00000 -1519.26908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732100 UPDECI: Nonbond update at step 732120 UPDECI: Nonbond update at step 732140 UPDECI: Nonbond update at step 732160 UPDECI: Nonbond update at step 732180 DYNA> 732200 1464.40000 -3789.06914 2072.73598 -5861.80512 303.78570 DYNA PROP> 21.33556 -3769.53661 2131.43946 19.53253 2758.53573 DYNA INTERN> 700.43810 914.23871 0.00000 374.06454 287.34009 DYNA EXTERN> -1897.72861 -3732.67214 0.00000 -2507.48582 0.00000 DYNA PRESS> 0.00000 -1839.02382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 732200 1464.40000 -3789.06914 2072.73598 -5861.80512 303.78570 DYNA PROP> 21.33556 -3760.63491 2131.43946 28.43424 2758.53573 DYNA INTERN> 700.43810 914.23871 0.00000 374.06454 287.34009 DYNA EXTERN> -1897.72861 -3732.67214 0.00000 -2507.48582 0.00000 DYNA PRESS> 0.00000 -1839.02382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732200 UPDECI: Nonbond update at step 732220 UPDECI: Nonbond update at step 732240 UPDECI: Nonbond update at step 732260 UPDECI: Nonbond update at step 732280 DYNA> 732300 1464.60000 -3788.25664 2046.91047 -5835.16712 300.00064 DYNA PROP> 21.75556 -3769.79958 2106.56669 18.45707 1239.13907 DYNA INTERN> 691.49493 932.33998 0.00000 365.00914 298.89347 DYNA EXTERN> -1887.55038 -3721.05598 0.00000 -2514.29827 0.00000 DYNA PRESS> 0.00000 -826.09272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732300 UPDECI: Nonbond update at step 732320 UPDECI: Nonbond update at step 732340 UPDECI: Nonbond update at step 732360 UPDECI: Nonbond update at step 732380 DYNA> 732400 1464.80000 -3790.66803 2060.25391 -5850.92194 301.95629 DYNA PROP> 21.18420 -3770.23996 2118.25897 20.42807 2424.82682 DYNA INTERN> 656.32396 935.05983 0.00000 380.05065 309.30592 DYNA EXTERN> -1867.41845 -3752.92844 0.00000 -2511.31541 0.00000 DYNA PRESS> 0.00000 -1616.55121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 732400 1464.80000 -3790.66803 2060.25391 -5850.92194 301.95629 DYNA PROP> 21.18420 -3774.77691 2118.25897 15.89112 2424.82682 DYNA INTERN> 656.32396 935.05983 0.00000 380.05065 309.30592 DYNA EXTERN> -1867.41845 -3752.92844 0.00000 -2511.31541 0.00000 DYNA PRESS> 0.00000 -1616.55121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732400 UPDECI: Nonbond update at step 732420 UPDECI: Nonbond update at step 732440 UPDECI: Nonbond update at step 732460 UPDECI: Nonbond update at step 732480 DYNA> 732500 1465.00000 -3790.51543 2085.72153 -5876.23696 305.68889 DYNA PROP> 21.27902 -3769.91546 2143.65228 20.59997 988.46657 DYNA INTERN> 652.83026 925.97008 0.00000 374.46823 303.01408 DYNA EXTERN> -1856.14438 -3771.43909 0.00000 -2504.93615 0.00000 DYNA PRESS> 0.00000 -658.97771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732500 UPDECI: Nonbond update at step 732520 UPDECI: Nonbond update at step 732540 UPDECI: Nonbond update at step 732560 UPDECI: Nonbond update at step 732580 DYNA> 732600 1465.20000 -3790.91296 2068.15611 -5859.06907 303.11446 DYNA PROP> 20.91532 -3768.32157 2124.14344 22.59139 2559.93917 DYNA INTERN> 663.26895 949.21253 0.00000 371.31878 290.41794 DYNA EXTERN> -1892.93741 -3750.64767 0.00000 -2489.70220 0.00000 DYNA PRESS> 0.00000 -1706.62612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 732600 1465.20000 -3790.91296 2068.15611 -5859.06907 303.11446 DYNA PROP> 20.91532 -3767.22016 2124.14344 23.69280 2559.93917 DYNA INTERN> 663.26895 949.21253 0.00000 371.31878 290.41794 DYNA EXTERN> -1892.93741 -3750.64767 0.00000 -2489.70220 0.00000 DYNA PRESS> 0.00000 -1706.62612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732600 UPDECI: Nonbond update at step 732620 UPDECI: Nonbond update at step 732640 UPDECI: Nonbond update at step 732660 UPDECI: Nonbond update at step 732680 DYNA> 732700 1465.40000 -3788.35599 2053.57316 -5841.92916 300.97714 DYNA PROP> 21.10808 -3768.87199 2112.32306 19.48400 2333.32245 DYNA INTERN> 666.82256 919.10890 0.00000 391.01040 304.44840 DYNA EXTERN> -1874.46863 -3744.43878 0.00000 -2504.41200 0.00000 DYNA PRESS> 0.00000 -1555.54830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732700 UPDECI: Nonbond update at step 732720 UPDECI: Nonbond update at step 732740 UPDECI: Nonbond update at step 732760 UPDECI: Nonbond update at step 732780 DYNA> 732800 1465.60000 -3789.66197 2067.90668 -5857.56864 303.07790 DYNA PROP> 21.20602 -3769.70638 2126.65232 19.95558 2181.51734 DYNA INTERN> 672.33997 924.85373 0.00000 363.17950 302.80680 DYNA EXTERN> -1893.82715 -3703.72384 0.00000 -2523.19764 0.00000 DYNA PRESS> 0.00000 -1454.34489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 732800 1465.60000 -3789.66197 2067.90668 -5857.56864 303.07790 DYNA PROP> 21.20602 -3774.66510 2126.65232 14.99687 2181.51734 DYNA INTERN> 672.33997 924.85373 0.00000 363.17950 302.80680 DYNA EXTERN> -1893.82715 -3703.72384 0.00000 -2523.19764 0.00000 DYNA PRESS> 0.00000 -1454.34489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732800 UPDECI: Nonbond update at step 732820 UPDECI: Nonbond update at step 732840 UPDECI: Nonbond update at step 732860 UPDECI: Nonbond update at step 732880 DYNA> 732900 1465.80000 -3789.62954 2006.95227 -5796.58180 294.14426 DYNA PROP> 21.47729 -3770.74569 2066.53893 18.88385 2192.56452 DYNA INTERN> 656.77792 994.89419 0.00000 367.87146 296.22820 DYNA EXTERN> -1849.37055 -3741.62681 0.00000 -2521.35620 0.00000 DYNA PRESS> 0.00000 -1461.70968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 732900 UPDECI: Nonbond update at step 732920 UPDECI: Nonbond update at step 732940 UPDECI: Nonbond update at step 732960 UPDECI: Nonbond update at step 732980 DYNA> 733000 1466.00000 -3788.84556 2049.49998 -5838.34555 300.38017 DYNA PROP> 21.42650 -3770.51259 2109.16862 18.33297 1186.57240 DYNA INTERN> 663.07528 930.30946 0.00000 414.95832 290.40659 DYNA EXTERN> -1868.72706 -3740.59677 0.00000 -2527.77137 0.00000 DYNA PRESS> 0.00000 -791.04826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1466.00000 -3789.28292 2046.06711 -5835.35003 299.87704 AVER PROP> 21.33094 -3769.70849 2104.78858 19.57444 2056.23291 AVER INTERN> 675.06893 943.37169 0.00000 378.10605 300.70946 AVER EXTERN> -1878.86694 -3740.77538 0.00000 -2512.96384 0.00000 AVER PRESS> 0.00000 -1370.82194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1466.00000 1.36432 23.93170 24.70620 3.50749 FLUC PROP> 0.24897 0.65120 23.17242 1.31530 774.33041 FLUC INTERN> 18.29991 20.36007 0.00000 12.47047 11.60328 FLUC EXTERN> 18.72435 17.85605 0.00000 10.20096 0.00000 FLUC PRESS> 0.00000 516.22028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.38886882E-04 1.38886882E-04 E AT STEP 0 : -3769.7780 -3769.7780 CORR. COEFFICIENT : 6.15680813E-02 6.15680813E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 733000 1466.00000 -3788.84556 2049.49998 -5838.34555 300.38017 DYNA PROP> 21.42650 -3772.15015 2109.16862 16.69541 1186.57240 DYNA INTERN> 663.07528 930.30946 0.00000 414.95832 290.40659 DYNA EXTERN> -1868.72706 -3740.59677 0.00000 -2527.77137 0.00000 DYNA PRESS> 0.00000 -791.04826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733000 UPDECI: Nonbond update at step 733020 UPDECI: Nonbond update at step 733040 UPDECI: Nonbond update at step 733060 UPDECI: Nonbond update at step 733080 DYNA> 733100 1466.20000 -3790.82364 2035.29138 -5826.11502 298.29772 DYNA PROP> 21.09386 -3770.97580 2093.07960 19.84784 3196.89464 DYNA INTERN> 701.76861 923.42832 0.00000 384.39646 294.85172 DYNA EXTERN> -1872.44531 -3705.18576 0.00000 -2552.92907 0.00000 DYNA PRESS> 0.00000 -2131.26309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733100 UPDECI: Nonbond update at step 733120 UPDECI: Nonbond update at step 733140 UPDECI: Nonbond update at step 733160 UPDECI: Nonbond update at step 733180 DYNA> 733200 1466.40000 -3790.96281 2020.12122 -5811.08403 296.07434 DYNA PROP> 21.38542 -3770.99065 2078.20010 19.97217 2287.61237 DYNA INTERN> 691.83823 925.50603 0.00000 362.52175 287.10431 DYNA EXTERN> -1831.20828 -3701.84925 0.00000 -2544.99681 0.00000 DYNA PRESS> 0.00000 -1525.07491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 733200 1466.40000 -3790.96281 2020.12122 -5811.08403 296.07434 DYNA PROP> 21.38542 -3773.19811 2078.20010 17.76470 2287.61237 DYNA INTERN> 691.83823 925.50603 0.00000 362.52175 287.10431 DYNA EXTERN> -1831.20828 -3701.84925 0.00000 -2544.99681 0.00000 DYNA PRESS> 0.00000 -1525.07491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733200 UPDECI: Nonbond update at step 733220 UPDECI: Nonbond update at step 733240 UPDECI: Nonbond update at step 733260 UPDECI: Nonbond update at step 733280 DYNA> 733300 1466.60000 -3790.31679 2036.09489 -5826.41168 298.41548 DYNA PROP> 21.45872 -3770.33484 2095.31339 19.98195 2465.30888 DYNA INTERN> 675.81076 958.07805 0.00000 369.38025 287.12777 DYNA EXTERN> -1838.47205 -3732.56447 0.00000 -2545.77199 0.00000 DYNA PRESS> 0.00000 -1643.53925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733300 UPDECI: Nonbond update at step 733320 UPDECI: Nonbond update at step 733340 UPDECI: Nonbond update at step 733360 UPDECI: Nonbond update at step 733380 DYNA> 733400 1466.80000 -3790.18284 1983.27349 -5773.45633 290.67384 DYNA PROP> 21.22884 -3770.75005 2042.26805 19.43278 1393.71029 DYNA INTERN> 661.61239 953.24612 0.00000 372.91789 311.96557 DYNA EXTERN> -1826.30091 -3708.77635 0.00000 -2538.12103 0.00000 DYNA PRESS> 0.00000 -929.14020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 733400 1466.80000 -3790.18284 1983.27349 -5773.45633 290.67384 DYNA PROP> 21.22884 -3771.31912 2042.26805 18.86372 1393.71029 DYNA INTERN> 661.61239 953.24612 0.00000 372.91789 311.96557 DYNA EXTERN> -1826.30091 -3708.77635 0.00000 -2538.12103 0.00000 DYNA PRESS> 0.00000 -929.14020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733400 UPDECI: Nonbond update at step 733420 UPDECI: Nonbond update at step 733440 UPDECI: Nonbond update at step 733460 UPDECI: Nonbond update at step 733480 DYNA> 733500 1467.00000 -3788.43884 2018.43863 -5806.87747 295.82773 DYNA PROP> 21.77175 -3770.59741 2079.41768 17.84143 1024.80118 DYNA INTERN> 684.34774 939.30111 0.00000 351.99150 319.95471 DYNA EXTERN> -1869.18708 -3705.82363 0.00000 -2527.46182 0.00000 DYNA PRESS> 0.00000 -683.20078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733500 UPDECI: Nonbond update at step 733520 UPDECI: Nonbond update at step 733540 UPDECI: Nonbond update at step 733560 UPDECI: Nonbond update at step 733580 DYNA> 733600 1467.20000 -3789.66713 2007.72711 -5797.39424 294.25782 DYNA PROP> 21.47181 -3770.07514 2067.23687 19.59199 2001.88507 DYNA INTERN> 684.41832 957.13822 0.00000 367.96192 304.25588 DYNA EXTERN> -1894.59025 -3693.06523 0.00000 -2523.51310 0.00000 DYNA PRESS> 0.00000 -1334.59005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 733600 1467.20000 -3789.66713 2007.72711 -5797.39424 294.25782 DYNA PROP> 21.47181 -3766.28808 2067.23687 23.37906 2001.88507 DYNA INTERN> 684.41832 957.13822 0.00000 367.96192 304.25588 DYNA EXTERN> -1894.59025 -3693.06523 0.00000 -2523.51310 0.00000 DYNA PRESS> 0.00000 -1334.59005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733600 UPDECI: Nonbond update at step 733620 UPDECI: Nonbond update at step 733640 UPDECI: Nonbond update at step 733660 UPDECI: Nonbond update at step 733680 DYNA> 733700 1467.40000 -3788.06967 2047.19045 -5835.26012 300.04168 DYNA PROP> 21.51290 -3769.84989 2108.11325 18.21978 1292.56883 DYNA INTERN> 674.61989 962.51925 0.00000 388.88977 298.36286 DYNA EXTERN> -1861.65042 -3779.66861 0.00000 -2518.33285 0.00000 DYNA PRESS> 0.00000 -861.71255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733700 UPDECI: Nonbond update at step 733720 UPDECI: Nonbond update at step 733740 UPDECI: Nonbond update at step 733760 UPDECI: Nonbond update at step 733780 DYNA> 733800 1467.60000 -3790.48604 2057.42215 -5847.90819 301.54126 DYNA PROP> 21.45744 -3769.74380 2116.15687 20.74224 2259.01556 DYNA INTERN> 671.05279 934.64101 0.00000 376.21355 316.70084 DYNA EXTERN> -1879.85655 -3734.61345 0.00000 -2532.04636 0.00000 DYNA PRESS> 0.00000 -1506.01038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 733800 1467.60000 -3790.48604 2057.42215 -5847.90819 301.54126 DYNA PROP> 21.45744 -3771.84174 2116.15687 18.64430 2259.01556 DYNA INTERN> 671.05279 934.64101 0.00000 376.21355 316.70084 DYNA EXTERN> -1879.85655 -3734.61345 0.00000 -2532.04636 0.00000 DYNA PRESS> 0.00000 -1506.01038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733800 UPDECI: Nonbond update at step 733820 UPDECI: Nonbond update at step 733840 UPDECI: Nonbond update at step 733860 UPDECI: Nonbond update at step 733880 DYNA> 733900 1467.80000 -3788.66334 2059.11338 -5847.77672 301.78913 DYNA PROP> 21.71248 -3769.72167 2119.89116 18.94167 3241.35152 DYNA INTERN> 680.50390 884.97854 0.00000 378.07933 304.08312 DYNA EXTERN> -1866.41335 -3698.91126 0.00000 -2530.09700 0.00000 DYNA PRESS> 0.00000 -2160.90101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 733900 UPDECI: Nonbond update at step 733920 UPDECI: Nonbond update at step 733940 UPDECI: Nonbond update at step 733960 UPDECI: Nonbond update at step 733980 DYNA> 734000 1468.00000 -3787.37258 2008.69860 -5796.07118 294.40021 DYNA PROP> 21.95211 -3769.51179 2070.79245 17.86079 3419.74178 DYNA INTERN> 713.99509 951.28006 0.00000 392.28761 273.95725 DYNA EXTERN> -1907.34205 -3682.37277 0.00000 -2537.87637 0.00000 DYNA PRESS> 0.00000 -2279.82785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1468.00000 -3789.91573 2038.43322 -5828.34895 298.75819 AVER PROP> 21.41135 -3770.19377 2097.59982 19.72196 2188.27870 AVER INTERN> 675.50761 936.92136 0.00000 371.41919 300.73534 AVER EXTERN> -1863.50517 -3714.42617 0.00000 -2535.00111 0.00000 AVER PRESS> 0.00000 -1458.85246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1468.00000 1.05625 23.72021 24.29426 3.47650 FLUC PROP> 0.22912 0.53286 23.18322 1.08934 788.56581 FLUC INTERN> 18.87129 20.61414 0.00000 13.44088 12.81056 FLUC EXTERN> 16.26430 18.84954 0.00000 10.86380 0.00000 FLUC PRESS> 0.00000 525.71054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63469197E-03 1.63469197E-03 E AT STEP 0 : -3771.0119 -3771.0119 CORR. COEFFICIENT : 0.88558459 0.88558459 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 734000 1468.00000 -3787.37258 2008.69860 -5796.07118 294.40021 DYNA PROP> 21.95211 -3766.70228 2070.79245 20.67030 3419.74178 DYNA INTERN> 713.99509 951.28006 0.00000 392.28761 273.95725 DYNA EXTERN> -1907.34205 -3682.37277 0.00000 -2537.87637 0.00000 DYNA PRESS> 0.00000 -2279.82785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734000 UPDECI: Nonbond update at step 734020 UPDECI: Nonbond update at step 734040 UPDECI: Nonbond update at step 734060 UPDECI: Nonbond update at step 734080 DYNA> 734100 1468.20000 -3790.18231 2061.86898 -5852.05128 302.19300 DYNA PROP> 21.23255 -3768.48249 2120.18795 21.69982 1548.00284 DYNA INTERN> 654.75991 925.06152 0.00000 395.84317 302.34950 DYNA EXTERN> -1885.00894 -3726.46385 0.00000 -2518.59258 0.00000 DYNA PRESS> 0.00000 -1032.00189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734100 UPDECI: Nonbond update at step 734120 UPDECI: Nonbond update at step 734140 UPDECI: Nonbond update at step 734160 UPDECI: Nonbond update at step 734180 DYNA> 734200 1468.40000 -3788.00452 2027.13878 -5815.14330 297.10285 DYNA PROP> 21.13696 -3767.93690 2086.41986 20.06762 2732.75518 DYNA INTERN> 667.34417 950.46548 0.00000 372.25448 294.68017 DYNA EXTERN> -1876.63447 -3706.08148 0.00000 -2517.17165 0.00000 DYNA PRESS> 0.00000 -1821.83679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 734200 1468.40000 -3788.00452 2027.13878 -5815.14330 297.10285 DYNA PROP> 21.13696 -3768.17488 2086.41986 19.82965 2732.75518 DYNA INTERN> 667.34417 950.46548 0.00000 372.25448 294.68017 DYNA EXTERN> -1876.63447 -3706.08148 0.00000 -2517.17165 0.00000 DYNA PRESS> 0.00000 -1821.83679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734200 UPDECI: Nonbond update at step 734220 UPDECI: Nonbond update at step 734240 UPDECI: Nonbond update at step 734260 UPDECI: Nonbond update at step 734280 DYNA> 734300 1468.60000 -3788.55515 2065.75795 -5854.31310 302.76298 DYNA PROP> 21.15552 -3768.75914 2124.44903 19.79601 1578.08432 DYNA INTERN> 660.43043 915.18740 0.00000 396.79053 290.42816 DYNA EXTERN> -1872.22037 -3722.63048 0.00000 -2522.29876 0.00000 DYNA PRESS> 0.00000 -1052.05621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734300 UPDECI: Nonbond update at step 734320 UPDECI: Nonbond update at step 734340 UPDECI: Nonbond update at step 734360 UPDECI: Nonbond update at step 734380 DYNA> 734400 1468.80000 -3787.12625 2015.99766 -5803.12391 295.46998 DYNA PROP> 21.35069 -3769.24022 2075.57900 17.88603 971.25207 DYNA INTERN> 674.15681 944.70803 0.00000 386.14387 320.25191 DYNA EXTERN> -1847.59076 -3762.47507 0.00000 -2518.31870 0.00000 DYNA PRESS> 0.00000 -647.50138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 734400 1468.80000 -3787.12625 2015.99766 -5803.12391 295.46998 DYNA PROP> 21.35069 -3766.64977 2075.57900 20.47648 971.25207 DYNA INTERN> 674.15681 944.70803 0.00000 386.14387 320.25191 DYNA EXTERN> -1847.59076 -3762.47507 0.00000 -2518.31870 0.00000 DYNA PRESS> 0.00000 -647.50138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734400 UPDECI: Nonbond update at step 734420 UPDECI: Nonbond update at step 734440 UPDECI: Nonbond update at step 734460 UPDECI: Nonbond update at step 734480 DYNA> 734500 1469.00000 -3787.10812 2050.31788 -5837.42600 300.50004 DYNA PROP> 21.47666 -3769.08993 2109.81565 18.01819 1801.62752 DYNA INTERN> 680.43127 919.89629 0.00000 361.34331 296.92168 DYNA EXTERN> -1875.95578 -3697.76733 0.00000 -2522.29545 0.00000 DYNA PRESS> 0.00000 -1201.08501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734500 UPDECI: Nonbond update at step 734520 UPDECI: Nonbond update at step 734540 UPDECI: Nonbond update at step 734560 UPDECI: Nonbond update at step 734580 DYNA> 734600 1469.20000 -3785.98230 2014.31132 -5800.29362 295.22282 DYNA PROP> 21.56068 -3768.85889 2074.63004 17.12340 1407.29284 DYNA INTERN> 683.18549 962.03487 0.00000 363.53452 295.87298 DYNA EXTERN> -1844.77982 -3745.06079 0.00000 -2515.08088 0.00000 DYNA PRESS> 0.00000 -938.19523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 734600 1469.20000 -3785.98230 2014.31132 -5800.29362 295.22282 DYNA PROP> 21.56068 -3768.90313 2074.63004 17.07916 1407.29284 DYNA INTERN> 683.18549 962.03487 0.00000 363.53452 295.87298 DYNA EXTERN> -1844.77982 -3745.06079 0.00000 -2515.08088 0.00000 DYNA PRESS> 0.00000 -938.19523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734600 UPDECI: Nonbond update at step 734620 UPDECI: Nonbond update at step 734640 UPDECI: Nonbond update at step 734660 UPDECI: Nonbond update at step 734680 DYNA> 734700 1469.40000 -3789.30697 2068.62970 -5857.93667 303.18387 DYNA PROP> 21.10899 -3769.07841 2126.12870 20.22856 1479.92964 DYNA INTERN> 653.87420 918.06140 0.00000 387.28984 313.68622 DYNA EXTERN> -1841.50164 -3752.71162 0.00000 -2536.63507 0.00000 DYNA PRESS> 0.00000 -986.61976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734700 UPDECI: Nonbond update at step 734720 UPDECI: Nonbond update at step 734740 UPDECI: Nonbond update at step 734760 UPDECI: Nonbond update at step 734780 DYNA> 734800 1469.60000 -3788.74329 2055.64196 -5844.38525 301.28035 DYNA PROP> 21.24846 -3769.17996 2113.67918 19.56333 3132.90021 DYNA INTERN> 682.07518 938.62962 0.00000 370.51076 292.62221 DYNA EXTERN> -1858.30477 -3719.42277 0.00000 -2550.49548 0.00000 DYNA PRESS> 0.00000 -2088.60014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 734800 1469.60000 -3788.74329 2055.64196 -5844.38525 301.28035 DYNA PROP> 21.24846 -3765.48907 2113.67918 23.25422 3132.90021 DYNA INTERN> 682.07518 938.62962 0.00000 370.51076 292.62221 DYNA EXTERN> -1858.30477 -3719.42277 0.00000 -2550.49548 0.00000 DYNA PRESS> 0.00000 -2088.60014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734800 UPDECI: Nonbond update at step 734820 UPDECI: Nonbond update at step 734840 UPDECI: Nonbond update at step 734860 UPDECI: Nonbond update at step 734880 DYNA> 734900 1469.80000 -3789.26183 2029.86976 -5819.13159 297.50311 DYNA PROP> 21.21079 -3770.53061 2087.92499 18.73122 1477.40878 DYNA INTERN> 686.43060 937.67385 0.00000 356.44552 304.55883 DYNA EXTERN> -1841.50340 -3715.90774 0.00000 -2546.82925 0.00000 DYNA PRESS> 0.00000 -984.93919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 734900 UPDECI: Nonbond update at step 734920 UPDECI: Nonbond update at step 734940 UPDECI: Nonbond update at step 734960 UPDECI: Nonbond update at step 734980 DYNA> 735000 1470.00000 -3787.86263 2017.21072 -5805.07335 295.64777 DYNA PROP> 21.24028 -3769.49826 2075.76136 18.36437 1763.22767 DYNA INTERN> 656.61803 935.44260 0.00000 374.77663 342.47897 DYNA EXTERN> -1838.02164 -3725.41458 0.00000 -2550.95336 0.00000 DYNA PRESS> 0.00000 -1175.48511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1470.00000 -3788.48413 2045.81575 -5834.29989 299.84020 AVER PROP> 21.28855 -3768.98696 2104.30030 19.49717 2061.10013 AVER INTERN> 669.10280 939.37283 0.00000 372.71123 304.64797 AVER EXTERN> -1867.00364 -3723.47721 0.00000 -2529.65386 0.00000 AVER PRESS> 0.00000 -1374.06675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1470.00000 1.16221 24.19897 24.79296 3.54666 FLUC PROP> 0.22849 0.72504 23.54136 1.09052 740.96978 FLUC INTERN> 17.30323 19.41818 0.00000 16.09336 12.43080 FLUC EXTERN> 19.94063 18.82257 0.00000 12.89949 0.00000 FLUC PRESS> 0.00000 493.97985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.68587900E-03 -1.68587900E-03 E AT STEP 0 : -3768.1432 -3768.1432 CORR. COEFFICIENT : -0.67122958 -0.67122958 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 735000 1470.00000 -3787.86263 2017.21072 -5805.07335 295.64777 DYNA PROP> 21.24028 -3765.43985 2075.76136 22.42278 1763.22767 DYNA INTERN> 656.61803 935.44260 0.00000 374.77663 342.47897 DYNA EXTERN> -1838.02164 -3725.41458 0.00000 -2550.95336 0.00000 DYNA PRESS> 0.00000 -1175.48511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735000 UPDECI: Nonbond update at step 735020 UPDECI: Nonbond update at step 735040 UPDECI: Nonbond update at step 735060 UPDECI: Nonbond update at step 735080 DYNA> 735100 1470.20000 -3789.30676 2043.79583 -5833.10259 299.54415 DYNA PROP> 21.06345 -3769.08094 2100.68439 20.22582 2237.08603 DYNA INTERN> 671.60153 933.69617 0.00000 377.59020 294.69722 DYNA EXTERN> -1859.68168 -3712.44739 0.00000 -2538.55864 0.00000 DYNA PRESS> 0.00000 -1491.39068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735100 UPDECI: Nonbond update at step 735120 UPDECI: Nonbond update at step 735140 UPDECI: Nonbond update at step 735160 UPDECI: Nonbond update at step 735180 DYNA> 735200 1470.40000 -3788.84921 2044.43221 -5833.28142 299.63742 DYNA PROP> 21.10743 -3768.56749 2101.18577 20.28172 1559.76366 DYNA INTERN> 648.82117 909.48888 0.00000 387.37009 315.43265 DYNA EXTERN> -1855.97070 -3715.54467 0.00000 -2522.87883 0.00000 DYNA PRESS> 0.00000 -1039.84244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 735200 1470.40000 -3788.84921 2044.43221 -5833.28142 299.63742 DYNA PROP> 21.10743 -3768.46952 2101.18577 20.37968 1559.76366 DYNA INTERN> 648.82117 909.48888 0.00000 387.37009 315.43265 DYNA EXTERN> -1855.97070 -3715.54467 0.00000 -2522.87883 0.00000 DYNA PRESS> 0.00000 -1039.84244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735200 UPDECI: Nonbond update at step 735220 UPDECI: Nonbond update at step 735240 UPDECI: Nonbond update at step 735260 UPDECI: Nonbond update at step 735280 DYNA> 735300 1470.60000 -3787.40987 2015.66278 -5803.07265 295.42090 DYNA PROP> 21.43009 -3768.49865 2074.49374 18.91123 2610.59117 DYNA INTERN> 682.87064 966.00570 0.00000 380.91941 321.20129 DYNA EXTERN> -1881.76856 -3726.30649 0.00000 -2545.99465 0.00000 DYNA PRESS> 0.00000 -1740.39411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735300 UPDECI: Nonbond update at step 735320 UPDECI: Nonbond update at step 735340 UPDECI: Nonbond update at step 735360 UPDECI: Nonbond update at step 735380 DYNA> 735400 1470.80000 -3788.44982 2081.14630 -5869.59612 305.01834 DYNA PROP> 20.84339 -3768.23315 2138.22803 20.21667 2446.16980 DYNA INTERN> 642.66025 962.58089 0.00000 367.38495 297.78221 DYNA EXTERN> -1827.89438 -3777.99049 0.00000 -2534.11955 0.00000 DYNA PRESS> 0.00000 -1630.77987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 735400 1470.80000 -3788.44982 2081.14630 -5869.59612 305.01834 DYNA PROP> 20.84339 -3770.95940 2138.22803 17.49042 2446.16980 DYNA INTERN> 642.66025 962.58089 0.00000 367.38495 297.78221 DYNA EXTERN> -1827.89438 -3777.99049 0.00000 -2534.11955 0.00000 DYNA PRESS> 0.00000 -1630.77987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735400 UPDECI: Nonbond update at step 735420 UPDECI: Nonbond update at step 735440 UPDECI: Nonbond update at step 735460 UPDECI: Nonbond update at step 735480 DYNA> 735500 1471.00000 -3787.40750 2048.55365 -5835.96116 300.24147 DYNA PROP> 20.96358 -3767.78455 2105.34172 19.62295 2643.18503 DYNA INTERN> 677.61814 911.26157 0.00000 365.78270 306.05189 DYNA EXTERN> -1875.91127 -3680.46033 0.00000 -2540.30386 0.00000 DYNA PRESS> 0.00000 -1762.12336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735500 UPDECI: Nonbond update at step 735520 UPDECI: Nonbond update at step 735540 UPDECI: Nonbond update at step 735560 UPDECI: Nonbond update at step 735580 DYNA> 735600 1471.20000 -3784.56299 2024.09736 -5808.66036 296.65709 DYNA PROP> 21.50395 -3767.86816 2083.92132 16.69483 2294.88189 DYNA INTERN> 680.80709 947.38500 0.00000 356.69114 310.39002 DYNA EXTERN> -1868.18955 -3696.52346 0.00000 -2539.22059 0.00000 DYNA PRESS> 0.00000 -1529.92126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 735600 1471.20000 -3784.56299 2024.09736 -5808.66036 296.65709 DYNA PROP> 21.50395 -3771.42366 2083.92132 13.13933 2294.88189 DYNA INTERN> 680.80709 947.38500 0.00000 356.69114 310.39002 DYNA EXTERN> -1868.18955 -3696.52346 0.00000 -2539.22059 0.00000 DYNA PRESS> 0.00000 -1529.92126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735600 UPDECI: Nonbond update at step 735620 UPDECI: Nonbond update at step 735640 UPDECI: Nonbond update at step 735660 UPDECI: Nonbond update at step 735680 DYNA> 735700 1471.40000 -3788.17393 2072.94461 -5861.11853 303.81627 DYNA PROP> 20.88159 -3767.65977 2129.33976 20.51416 1462.50082 DYNA INTERN> 640.42495 921.36607 0.00000 396.57714 282.30093 DYNA EXTERN> -1862.01766 -3698.19185 0.00000 -2541.57811 0.00000 DYNA PRESS> 0.00000 -975.00055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735700 UPDECI: Nonbond update at step 735720 UPDECI: Nonbond update at step 735740 UPDECI: Nonbond update at step 735760 UPDECI: Nonbond update at step 735780 DYNA> 735800 1471.60000 -3787.08240 2030.16078 -5817.24318 297.54576 DYNA PROP> 21.28193 -3767.46102 2087.17639 19.62138 1928.65988 DYNA INTERN> 670.51084 976.66088 0.00000 374.12098 308.10071 DYNA EXTERN> -1893.30754 -3712.52922 0.00000 -2540.79983 0.00000 DYNA PRESS> 0.00000 -1285.77326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 735800 1471.60000 -3787.08240 2030.16078 -5817.24318 297.54576 DYNA PROP> 21.28193 -3772.79164 2087.17639 14.29076 1928.65988 DYNA INTERN> 670.51084 976.66088 0.00000 374.12098 308.10071 DYNA EXTERN> -1893.30754 -3712.52922 0.00000 -2540.79983 0.00000 DYNA PRESS> 0.00000 -1285.77326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735800 UPDECI: Nonbond update at step 735820 UPDECI: Nonbond update at step 735840 UPDECI: Nonbond update at step 735860 UPDECI: Nonbond update at step 735880 DYNA> 735900 1471.80000 -3785.16503 2040.65292 -5825.81796 299.08352 DYNA PROP> 21.26225 -3766.19802 2098.85563 18.96701 2091.79798 DYNA INTERN> 668.62957 955.66354 0.00000 362.66736 292.55352 DYNA EXTERN> -1870.71363 -3713.07553 0.00000 -2521.54278 0.00000 DYNA PRESS> 0.00000 -1394.53199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 735900 UPDECI: Nonbond update at step 735920 UPDECI: Nonbond update at step 735940 UPDECI: Nonbond update at step 735960 UPDECI: Nonbond update at step 735980 DYNA> 736000 1472.00000 -3785.80027 2060.83551 -5846.63577 302.04153 DYNA PROP> 21.08123 -3765.35947 2118.19660 20.44080 1897.52444 DYNA INTERN> 677.89153 919.24027 0.00000 383.92127 290.30772 DYNA EXTERN> -1879.58468 -3739.00036 0.00000 -2499.41153 0.00000 DYNA PRESS> 0.00000 -1265.01629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1472.00000 -3787.06212 2040.15509 -5827.21721 299.01056 AVER PROP> 21.15870 -3767.77494 2098.01947 19.28718 2149.70765 AVER INTERN> 665.86479 938.26989 0.00000 374.45429 304.34239 AVER EXTERN> -1861.69096 -3713.93813 0.00000 -2534.51948 0.00000 AVER PRESS> 0.00000 -1433.13844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1472.00000 1.44628 25.46555 26.05300 3.73230 FLUC PROP> 0.21306 1.04140 24.81213 1.11399 806.17849 FLUC INTERN> 19.25587 22.42090 0.00000 13.14079 12.12377 FLUC EXTERN> 21.21026 21.60067 0.00000 10.32288 0.00000 FLUC PRESS> 0.00000 537.45233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.45909603E-03 3.45909603E-03 E AT STEP 0 : -3769.5062 -3769.5062 CORR. COEFFICIENT : 0.95886080 0.95886080 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 736000 1472.00000 -3785.80027 2060.83551 -5846.63577 302.04153 DYNA PROP> 21.08123 -3765.73950 2118.19660 20.06077 1897.52444 DYNA INTERN> 677.89153 919.24027 0.00000 383.92127 290.30772 DYNA EXTERN> -1879.58468 -3739.00036 0.00000 -2499.41153 0.00000 DYNA PRESS> 0.00000 -1265.01629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736000 UPDECI: Nonbond update at step 736020 UPDECI: Nonbond update at step 736040 UPDECI: Nonbond update at step 736060 UPDECI: Nonbond update at step 736080 DYNA> 736100 1472.20000 -3783.61584 2036.42980 -5820.04564 298.46457 DYNA PROP> 21.22894 -3765.15397 2094.82936 18.46187 1984.73846 DYNA INTERN> 672.85706 969.09879 0.00000 375.18339 293.36915 DYNA EXTERN> -1935.24898 -3699.63536 0.00000 -2495.66970 0.00000 DYNA PRESS> 0.00000 -1323.15897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736100 UPDECI: Nonbond update at step 736120 UPDECI: Nonbond update at step 736140 UPDECI: Nonbond update at step 736160 UPDECI: Nonbond update at step 736180 DYNA> 736200 1472.40000 -3784.97922 2087.81548 -5872.79470 305.99579 DYNA PROP> 21.07979 -3764.92913 2144.86258 20.05009 2901.03621 DYNA INTERN> 666.58771 937.89999 0.00000 366.33687 295.53153 DYNA EXTERN> -1925.38489 -3710.43603 0.00000 -2503.32989 0.00000 DYNA PRESS> 0.00000 -1934.02414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 736200 1472.40000 -3784.97922 2087.81548 -5872.79470 305.99579 DYNA PROP> 21.07979 -3759.60390 2144.86258 25.37532 2901.03621 DYNA INTERN> 666.58771 937.89999 0.00000 366.33687 295.53153 DYNA EXTERN> -1925.38489 -3710.43603 0.00000 -2503.32989 0.00000 DYNA PRESS> 0.00000 -1934.02414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736200 UPDECI: Nonbond update at step 736220 UPDECI: Nonbond update at step 736240 UPDECI: Nonbond update at step 736260 UPDECI: Nonbond update at step 736280 DYNA> 736300 1472.60000 -3782.18030 2016.57568 -5798.75599 295.55469 DYNA PROP> 21.86728 -3765.90679 2077.47018 16.27351 2423.42137 DYNA INTERN> 693.40241 944.55994 0.00000 384.69972 321.05065 DYNA EXTERN> -1886.94484 -3753.80716 0.00000 -2501.71670 0.00000 DYNA PRESS> 0.00000 -1615.61424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736300 UPDECI: Nonbond update at step 736320 UPDECI: Nonbond update at step 736340 UPDECI: Nonbond update at step 736360 UPDECI: Nonbond update at step 736380 DYNA> 736400 1472.80000 -3786.71857 2057.91950 -5844.63807 301.61415 DYNA PROP> 20.97676 -3764.93482 2113.73539 21.78375 2143.35981 DYNA INTERN> 661.71960 949.93220 0.00000 365.86444 303.34499 DYNA EXTERN> -1909.15613 -3693.00833 0.00000 -2523.33482 0.00000 DYNA PRESS> 0.00000 -1428.90654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 736400 1472.80000 -3786.71857 2057.91950 -5844.63807 301.61415 DYNA PROP> 20.97676 -3764.07061 2113.73539 22.64796 2143.35981 DYNA INTERN> 661.71960 949.93220 0.00000 365.86444 303.34499 DYNA EXTERN> -1909.15613 -3693.00833 0.00000 -2523.33482 0.00000 DYNA PRESS> 0.00000 -1428.90654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736400 UPDECI: Nonbond update at step 736420 UPDECI: Nonbond update at step 736440 UPDECI: Nonbond update at step 736460 UPDECI: Nonbond update at step 736480 DYNA> 736500 1473.00000 -3784.97346 1999.19766 -5784.17111 293.00773 DYNA PROP> 21.16302 -3765.61675 2056.68605 19.35671 2239.87418 DYNA INTERN> 673.18825 949.35736 0.00000 378.11205 345.15800 DYNA EXTERN> -1870.24191 -3738.87434 0.00000 -2520.87053 0.00000 DYNA PRESS> 0.00000 -1493.24946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736500 UPDECI: Nonbond update at step 736520 UPDECI: Nonbond update at step 736540 UPDECI: Nonbond update at step 736560 UPDECI: Nonbond update at step 736580 DYNA> 736600 1473.20000 -3783.46327 2033.37467 -5816.83794 298.01680 DYNA PROP> 21.43874 -3764.85369 2092.29252 18.60957 3013.99021 DYNA INTERN> 681.40564 964.46777 0.00000 378.50371 301.57434 DYNA EXTERN> -1866.21933 -3757.68362 0.00000 -2518.88644 0.00000 DYNA PRESS> 0.00000 -2009.32680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 736600 1473.20000 -3783.46327 2033.37467 -5816.83794 298.01680 DYNA PROP> 21.43874 -3767.28418 2092.29252 16.17908 3013.99021 DYNA INTERN> 681.40564 964.46777 0.00000 378.50371 301.57434 DYNA EXTERN> -1866.21933 -3757.68362 0.00000 -2518.88644 0.00000 DYNA PRESS> 0.00000 -2009.32680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736600 UPDECI: Nonbond update at step 736620 UPDECI: Nonbond update at step 736640 UPDECI: Nonbond update at step 736660 UPDECI: Nonbond update at step 736680 DYNA> 736700 1473.40000 -3786.21760 2025.52696 -5811.74457 296.86662 DYNA PROP> 21.10706 -3765.67164 2082.78742 20.54597 1295.77435 DYNA INTERN> 661.59771 913.55176 0.00000 395.21514 305.65816 DYNA EXTERN> -1870.08031 -3686.20164 0.00000 -2531.48539 0.00000 DYNA PRESS> 0.00000 -863.84957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736700 UPDECI: Nonbond update at step 736720 UPDECI: Nonbond update at step 736740 UPDECI: Nonbond update at step 736760 UPDECI: Nonbond update at step 736780 DYNA> 736800 1473.60000 -3785.14674 2068.27282 -5853.41956 303.13156 DYNA PROP> 21.14844 -3765.59307 2126.49135 19.55367 1483.74465 DYNA INTERN> 647.61446 941.00273 0.00000 374.96581 283.00059 DYNA EXTERN> -1846.52654 -3730.71527 0.00000 -2522.76135 0.00000 DYNA PRESS> 0.00000 -989.16310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 736800 1473.60000 -3785.14674 2068.27282 -5853.41956 303.13156 DYNA PROP> 21.14844 -3766.96652 2126.49135 18.18022 1483.74465 DYNA INTERN> 647.61446 941.00273 0.00000 374.96581 283.00059 DYNA EXTERN> -1846.52654 -3730.71527 0.00000 -2522.76135 0.00000 DYNA PRESS> 0.00000 -989.16310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736800 UPDECI: Nonbond update at step 736820 UPDECI: Nonbond update at step 736840 UPDECI: Nonbond update at step 736860 UPDECI: Nonbond update at step 736880 DYNA> 736900 1473.80000 -3785.11050 2078.42831 -5863.53880 304.61998 DYNA PROP> 21.22380 -3765.02495 2136.32398 20.08554 2103.20851 DYNA INTERN> 666.33611 938.24052 0.00000 365.56414 311.57665 DYNA EXTERN> -1908.63791 -3721.34336 0.00000 -2515.27495 0.00000 DYNA PRESS> 0.00000 -1402.13901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 736900 UPDECI: Nonbond update at step 736920 UPDECI: Nonbond update at step 736940 UPDECI: Nonbond update at step 736960 UPDECI: Nonbond update at step 736980 DYNA> 737000 1474.00000 -3785.35930 2058.73415 -5844.09345 301.73355 DYNA PROP> 21.16068 -3764.52952 2116.47955 20.82978 2219.28794 DYNA INTERN> 657.79557 938.75849 0.00000 373.56946 310.33922 DYNA EXTERN> -1863.54200 -3763.04136 0.00000 -2497.97283 0.00000 DYNA PRESS> 0.00000 -1479.52529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1474.00000 -3784.63895 2042.86700 -5827.50594 299.40802 AVER PROP> 21.22759 -3765.27693 2100.95533 19.36201 2092.79534 AVER INTERN> 668.95939 942.87012 0.00000 379.82150 304.65388 AVER EXTERN> -1888.46029 -3722.38783 0.00000 -2512.96271 0.00000 AVER PRESS> 0.00000 -1395.19689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1474.00000 1.19006 25.34750 26.07761 3.71500 FLUC PROP> 0.23415 0.37013 24.61649 1.23456 725.60389 FLUC INTERN> 18.90977 19.62289 0.00000 12.21245 12.53806 FLUC EXTERN> 21.07273 21.27467 0.00000 12.98917 0.00000 FLUC PRESS> 0.00000 483.73593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.80309952E-04 -2.80309952E-04 E AT STEP 0 : -3765.1366 -3765.1366 CORR. COEFFICIENT : -0.21862317 -0.21862317 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 737000 1474.00000 -3785.35930 2058.73415 -5844.09345 301.73355 DYNA PROP> 21.16068 -3766.63844 2116.47955 18.72085 2219.28794 DYNA INTERN> 657.79557 938.75849 0.00000 373.56946 310.33922 DYNA EXTERN> -1863.54200 -3763.04136 0.00000 -2497.97283 0.00000 DYNA PRESS> 0.00000 -1479.52529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737000 UPDECI: Nonbond update at step 737020 UPDECI: Nonbond update at step 737040 UPDECI: Nonbond update at step 737060 UPDECI: Nonbond update at step 737080 DYNA> 737100 1474.20000 -3783.81466 2018.47915 -5802.29380 295.83367 DYNA PROP> 21.44468 -3764.49231 2077.57131 19.32235 1313.91918 DYNA INTERN> 688.84810 923.89380 0.00000 393.03527 301.56882 DYNA EXTERN> -1882.89536 -3716.54659 0.00000 -2510.19784 0.00000 DYNA PRESS> 0.00000 -875.94612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737100 UPDECI: Nonbond update at step 737120 UPDECI: Nonbond update at step 737140 UPDECI: Nonbond update at step 737160 UPDECI: Nonbond update at step 737180 DYNA> 737200 1474.40000 -3781.44704 2037.81683 -5819.26387 298.66785 DYNA PROP> 21.86015 -3764.63144 2099.35174 16.81561 3445.75930 DYNA INTERN> 726.00400 940.41448 0.00000 358.66434 287.68919 DYNA EXTERN> -1897.86762 -3720.86893 0.00000 -2513.29933 0.00000 DYNA PRESS> 0.00000 -2297.17287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 737200 1474.40000 -3781.44704 2037.81683 -5819.26387 298.66785 DYNA PROP> 21.86015 -3758.80252 2099.35174 22.64453 3445.75930 DYNA INTERN> 726.00400 940.41448 0.00000 358.66434 287.68919 DYNA EXTERN> -1897.86762 -3720.86893 0.00000 -2513.29933 0.00000 DYNA PRESS> 0.00000 -2297.17287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737200 UPDECI: Nonbond update at step 737220 UPDECI: Nonbond update at step 737240 UPDECI: Nonbond update at step 737260 UPDECI: Nonbond update at step 737280 DYNA> 737300 1474.60000 -3785.68151 2042.85838 -5828.53989 299.40676 DYNA PROP> 21.16106 -3764.94036 2101.20118 20.74116 3356.84642 DYNA INTERN> 665.28554 950.71645 0.00000 377.77436 289.81753 DYNA EXTERN> -1901.36445 -3704.98033 0.00000 -2505.78898 0.00000 DYNA PRESS> 0.00000 -2237.89761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737300 UPDECI: Nonbond update at step 737320 UPDECI: Nonbond update at step 737340 UPDECI: Nonbond update at step 737360 UPDECI: Nonbond update at step 737380 DYNA> 737400 1474.80000 -3785.52511 2056.26180 -5841.78691 301.37120 DYNA PROP> 21.31626 -3765.01914 2115.08560 20.50597 3417.79615 DYNA INTERN> 668.16103 941.88926 0.00000 388.87183 281.26305 DYNA EXTERN> -1908.81389 -3691.22248 0.00000 -2521.93572 0.00000 DYNA PRESS> 0.00000 -2278.53077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 737400 1474.80000 -3785.52511 2056.26180 -5841.78691 301.37120 DYNA PROP> 21.31626 -3767.56233 2115.08560 17.96278 3417.79615 DYNA INTERN> 668.16103 941.88926 0.00000 388.87183 281.26305 DYNA EXTERN> -1908.81389 -3691.22248 0.00000 -2521.93572 0.00000 DYNA PRESS> 0.00000 -2278.53077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737400 UPDECI: Nonbond update at step 737420 UPDECI: Nonbond update at step 737440 UPDECI: Nonbond update at step 737460 UPDECI: Nonbond update at step 737480 DYNA> 737500 1475.00000 -3785.53491 2078.12379 -5863.65870 304.57535 DYNA PROP> 21.18939 -3764.76627 2136.57686 20.76864 2585.86367 DYNA INTERN> 670.79902 931.81508 0.00000 365.08328 300.04988 DYNA EXTERN> -1894.24707 -3724.86155 0.00000 -2512.29735 0.00000 DYNA PRESS> 0.00000 -1723.90911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737500 UPDECI: Nonbond update at step 737520 UPDECI: Nonbond update at step 737540 UPDECI: Nonbond update at step 737560 UPDECI: Nonbond update at step 737580 DYNA> 737600 1475.20000 -3786.30092 2078.03489 -5864.33581 304.56232 DYNA PROP> 21.09292 -3765.11905 2136.05342 21.18187 2485.38540 DYNA INTERN> 670.04963 925.39393 0.00000 399.54138 289.29447 DYNA EXTERN> -1897.69912 -3722.37050 0.00000 -2528.54561 0.00000 DYNA PRESS> 0.00000 -1656.92360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 737600 1475.20000 -3786.30092 2078.03489 -5864.33581 304.56232 DYNA PROP> 21.09292 -3767.20631 2136.05342 19.09461 2485.38540 DYNA INTERN> 670.04963 925.39393 0.00000 399.54138 289.29447 DYNA EXTERN> -1897.69912 -3722.37050 0.00000 -2528.54561 0.00000 DYNA PRESS> 0.00000 -1656.92360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737600 UPDECI: Nonbond update at step 737620 UPDECI: Nonbond update at step 737640 UPDECI: Nonbond update at step 737660 UPDECI: Nonbond update at step 737680 DYNA> 737700 1475.40000 -3785.30111 2061.84387 -5847.14499 302.18932 DYNA PROP> 21.48205 -3765.59264 2120.85206 19.70847 3127.68846 DYNA INTERN> 701.99131 921.88534 0.00000 375.79734 306.32074 DYNA EXTERN> -1885.38363 -3729.28551 0.00000 -2538.47059 0.00000 DYNA PRESS> 0.00000 -2085.12564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737700 UPDECI: Nonbond update at step 737720 UPDECI: Nonbond update at step 737740 UPDECI: Nonbond update at step 737760 UPDECI: Nonbond update at step 737780 DYNA> 737800 1475.60000 -3784.13658 2060.02828 -5844.16486 301.92322 DYNA PROP> 21.35824 -3764.52845 2119.34394 19.60813 3051.21489 DYNA INTERN> 662.56421 952.38509 0.00000 380.58034 278.30874 DYNA EXTERN> -1887.21679 -3711.03380 0.00000 -2519.75265 0.00000 DYNA PRESS> 0.00000 -2034.14326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 737800 1475.60000 -3784.13658 2060.02828 -5844.16486 301.92322 DYNA PROP> 21.35824 -3763.54208 2119.34394 20.59450 3051.21489 DYNA INTERN> 662.56421 952.38509 0.00000 380.58034 278.30874 DYNA EXTERN> -1887.21679 -3711.03380 0.00000 -2519.75265 0.00000 DYNA PRESS> 0.00000 -2034.14326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737800 UPDECI: Nonbond update at step 737820 UPDECI: Nonbond update at step 737840 UPDECI: Nonbond update at step 737860 UPDECI: Nonbond update at step 737880 DYNA> 737900 1475.80000 -3782.38604 2000.32963 -5782.71567 293.17363 DYNA PROP> 21.70994 -3764.61294 2061.12330 17.77310 1424.76885 DYNA INTERN> 690.37381 992.32846 0.00000 380.83185 299.31455 DYNA EXTERN> -1887.31741 -3735.17871 0.00000 -2523.06822 0.00000 DYNA PRESS> 0.00000 -949.84590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 737900 UPDECI: Nonbond update at step 737920 UPDECI: Nonbond update at step 737940 UPDECI: Nonbond update at step 737960 UPDECI: Nonbond update at step 737980 DYNA> 738000 1476.00000 -3786.33994 2053.28556 -5839.62550 300.93499 DYNA PROP> 21.02217 -3764.90684 2110.17357 21.43310 2224.19783 DYNA INTERN> 646.93898 940.72549 0.00000 393.83496 310.80844 DYNA EXTERN> -1862.96722 -3744.16389 0.00000 -2524.80226 0.00000 DYNA PRESS> 0.00000 -1482.79855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1476.00000 -3784.44730 2046.52909 -5830.97639 299.94475 AVER PROP> 21.41457 -3764.73565 2105.65897 19.71165 2078.95222 AVER INTERN> 673.92138 938.24593 0.00000 380.61512 302.58824 AVER EXTERN> -1885.74645 -3722.17589 0.00000 -2518.42472 0.00000 AVER PRESS> 0.00000 -1385.96815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1476.00000 1.13325 24.68849 25.39022 3.61841 FLUC PROP> 0.22055 0.40209 24.01287 1.14398 797.17831 FLUC INTERN> 18.50633 20.39740 0.00000 13.57319 12.32537 FLUC EXTERN> 19.57330 19.05196 0.00000 10.50881 0.00000 FLUC PRESS> 0.00000 531.45221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.58413345E-04 -4.58413345E-04 E AT STEP 0 : -3764.5062 -3764.5062 CORR. COEFFICIENT : -0.32911409 -0.32911409 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 738000 1476.00000 -3786.33994 2053.28556 -5839.62550 300.93499 DYNA PROP> 21.02217 -3764.67131 2110.17357 21.66863 2224.19783 DYNA INTERN> 646.93898 940.72549 0.00000 393.83496 310.80844 DYNA EXTERN> -1862.96722 -3744.16389 0.00000 -2524.80226 0.00000 DYNA PRESS> 0.00000 -1482.79855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738000 UPDECI: Nonbond update at step 738020 UPDECI: Nonbond update at step 738040 UPDECI: Nonbond update at step 738060 UPDECI: Nonbond update at step 738080 DYNA> 738100 1476.20000 -3785.44113 2032.13972 -5817.58085 297.83580 DYNA PROP> 21.19399 -3765.11339 2090.11755 20.32774 1980.85404 DYNA INTERN> 677.93208 918.60751 0.00000 357.20441 301.92149 DYNA EXTERN> -1830.72796 -3715.87569 0.00000 -2526.64269 0.00000 DYNA PRESS> 0.00000 -1320.56936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738100 UPDECI: Nonbond update at step 738120 UPDECI: Nonbond update at step 738140 UPDECI: Nonbond update at step 738160 UPDECI: Nonbond update at step 738180 DYNA> 738200 1476.40000 -3786.14428 2051.06086 -5837.20513 300.60893 DYNA PROP> 21.21415 -3765.31085 2108.86459 20.83343 992.61814 DYNA INTERN> 657.31327 939.90228 0.00000 379.46958 313.61680 DYNA EXTERN> -1869.80044 -3723.07098 0.00000 -2534.63565 0.00000 DYNA PRESS> 0.00000 -661.74543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 738200 1476.40000 -3786.14428 2051.06086 -5837.20513 300.60893 DYNA PROP> 21.21415 -3759.33560 2108.86459 26.80868 992.61814 DYNA INTERN> 657.31327 939.90228 0.00000 379.46958 313.61680 DYNA EXTERN> -1869.80044 -3723.07098 0.00000 -2534.63565 0.00000 DYNA PRESS> 0.00000 -661.74543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738200 UPDECI: Nonbond update at step 738220 UPDECI: Nonbond update at step 738240 UPDECI: Nonbond update at step 738260 UPDECI: Nonbond update at step 738280 DYNA> 738300 1476.60000 -3786.01450 2009.34328 -5795.35778 294.49469 DYNA PROP> 21.47375 -3766.21127 2068.01954 19.80323 3748.39735 DYNA INTERN> 705.88220 946.67968 0.00000 348.86061 292.34765 DYNA EXTERN> -1848.37218 -3676.09560 0.00000 -2564.66014 0.00000 DYNA PRESS> 0.00000 -2498.93157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738300 UPDECI: Nonbond update at step 738320 UPDECI: Nonbond update at step 738340 UPDECI: Nonbond update at step 738360 UPDECI: Nonbond update at step 738380 DYNA> 738400 1476.80000 -3787.81240 2055.24003 -5843.05242 301.22144 DYNA PROP> 20.91115 -3766.04617 2111.92191 21.76623 925.10795 DYNA INTERN> 634.66683 956.91906 0.00000 364.99496 294.29277 DYNA EXTERN> -1826.33428 -3715.06086 0.00000 -2552.53091 0.00000 DYNA PRESS> 0.00000 -616.73863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 738400 1476.80000 -3787.81240 2055.24003 -5843.05242 301.22144 DYNA PROP> 20.91115 -3773.88535 2111.92191 13.92705 925.10795 DYNA INTERN> 634.66683 956.91906 0.00000 364.99496 294.29277 DYNA EXTERN> -1826.33428 -3715.06086 0.00000 -2552.53091 0.00000 DYNA PRESS> 0.00000 -616.73863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738400 UPDECI: Nonbond update at step 738420 UPDECI: Nonbond update at step 738440 UPDECI: Nonbond update at step 738460 UPDECI: Nonbond update at step 738480 DYNA> 738500 1477.00000 -3784.07241 2020.71037 -5804.78277 296.16069 DYNA PROP> 21.49361 -3765.64974 2080.06619 18.42267 1991.34905 DYNA INTERN> 686.07066 937.65337 0.00000 383.70299 299.62820 DYNA EXTERN> -1877.36556 -3696.13981 0.00000 -2538.33264 0.00000 DYNA PRESS> 0.00000 -1327.56603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738500 UPDECI: Nonbond update at step 738520 UPDECI: Nonbond update at step 738540 UPDECI: Nonbond update at step 738560 UPDECI: Nonbond update at step 738580 DYNA> 738600 1477.20000 -3784.36966 2069.25121 -5853.62087 303.27496 DYNA PROP> 21.27140 -3765.17086 2128.28723 19.19880 2606.03653 DYNA INTERN> 649.74942 963.01079 0.00000 381.77950 318.76184 DYNA EXTERN> -1891.26331 -3732.72308 0.00000 -2542.93604 0.00000 DYNA PRESS> 0.00000 -1737.35769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 738600 1477.20000 -3784.36966 2069.25121 -5853.62087 303.27496 DYNA PROP> 21.27140 -3763.03218 2128.28723 21.33748 2606.03653 DYNA INTERN> 649.74942 963.01079 0.00000 381.77950 318.76184 DYNA EXTERN> -1891.26331 -3732.72308 0.00000 -2542.93604 0.00000 DYNA PRESS> 0.00000 -1737.35769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738600 UPDECI: Nonbond update at step 738620 UPDECI: Nonbond update at step 738640 UPDECI: Nonbond update at step 738660 UPDECI: Nonbond update at step 738680 DYNA> 738700 1477.40000 -3786.73518 2061.39942 -5848.13460 302.12418 DYNA PROP> 20.94388 -3765.22761 2117.99036 21.50757 2940.84060 DYNA INTERN> 686.19625 926.58959 0.00000 373.68031 293.93490 DYNA EXTERN> -1868.21650 -3717.78215 0.00000 -2542.53700 0.00000 DYNA PRESS> 0.00000 -1960.56040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738700 UPDECI: Nonbond update at step 738720 UPDECI: Nonbond update at step 738740 UPDECI: Nonbond update at step 738760 UPDECI: Nonbond update at step 738780 DYNA> 738800 1477.60000 -3781.88786 2029.86762 -5811.75548 297.50280 DYNA PROP> 21.50730 -3764.00602 2089.72495 17.88185 3249.43625 DYNA INTERN> 696.79675 953.15859 0.00000 396.54554 292.92862 DYNA EXTERN> -1873.03678 -3737.81777 0.00000 -2540.33043 0.00000 DYNA PRESS> 0.00000 -2166.29084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 738800 1477.60000 -3781.88786 2029.86762 -5811.75548 297.50280 DYNA PROP> 21.50730 -3771.87060 2089.72495 10.01727 3249.43625 DYNA INTERN> 696.79675 953.15859 0.00000 396.54554 292.92862 DYNA EXTERN> -1873.03678 -3737.81777 0.00000 -2540.33043 0.00000 DYNA PRESS> 0.00000 -2166.29084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738800 UPDECI: Nonbond update at step 738820 UPDECI: Nonbond update at step 738840 UPDECI: Nonbond update at step 738860 UPDECI: Nonbond update at step 738880 DYNA> 738900 1477.80000 -3782.62487 2070.94041 -5853.56528 303.52253 DYNA PROP> 20.98922 -3762.75678 2128.80618 19.86809 1698.90078 DYNA INTERN> 661.05344 964.58867 0.00000 391.12719 292.66691 DYNA EXTERN> -1908.18438 -3731.60669 0.00000 -2523.21042 0.00000 DYNA PRESS> 0.00000 -1132.60052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 738900 UPDECI: Nonbond update at step 738920 UPDECI: Nonbond update at step 738940 UPDECI: Nonbond update at step 738960 UPDECI: Nonbond update at step 738980 DYNA> 739000 1478.00000 -3781.71092 2085.30519 -5867.01610 305.62787 DYNA PROP> 21.23330 -3762.74057 2144.05515 18.97035 1238.98874 DYNA INTERN> 660.66529 953.96663 0.00000 361.47180 303.27641 DYNA EXTERN> -1896.41697 -3738.47295 0.00000 -2511.50631 0.00000 DYNA PRESS> 0.00000 -825.99249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1478.00000 -3784.42598 2042.00058 -5826.42657 299.28104 AVER PROP> 21.29643 -3764.90456 2100.56835 19.52142 2109.53255 AVER INTERN> 672.94876 947.32472 0.00000 372.33207 299.03327 AVER EXTERN> -1862.96529 -3717.82900 0.00000 -2537.27109 0.00000 AVER PRESS> 0.00000 -1406.35503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1478.00000 1.59379 26.56965 27.05112 3.89412 FLUC PROP> 0.22152 1.14107 25.92345 1.18463 831.05466 FLUC INTERN> 17.75769 22.01598 0.00000 13.15801 11.61339 FLUC EXTERN> 19.38768 25.58700 0.00000 13.34269 0.00000 FLUC PRESS> 0.00000 554.03644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.76437535E-03 2.76437535E-03 E AT STEP 0 : -3766.2881 -3766.2881 CORR. COEFFICIENT : 0.69934683 0.69934683 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 739000 1478.00000 -3781.71092 2085.30519 -5867.01610 305.62787 DYNA PROP> 21.23330 -3756.42596 2144.05515 25.28496 1238.98874 DYNA INTERN> 660.66529 953.96663 0.00000 361.47180 303.27641 DYNA EXTERN> -1896.41697 -3738.47295 0.00000 -2511.50631 0.00000 DYNA PRESS> 0.00000 -825.99249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739000 UPDECI: Nonbond update at step 739020 UPDECI: Nonbond update at step 739040 UPDECI: Nonbond update at step 739060 UPDECI: Nonbond update at step 739080 DYNA> 739100 1478.20000 -3782.60356 2085.09796 -5867.70152 305.59750 DYNA PROP> 21.20241 -3763.15303 2143.35492 19.45053 2135.37053 DYNA INTERN> 659.32711 934.36682 0.00000 402.49809 290.01649 DYNA EXTERN> -1898.20938 -3744.22473 0.00000 -2511.47592 0.00000 DYNA PRESS> 0.00000 -1423.58036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739100 UPDECI: Nonbond update at step 739120 UPDECI: Nonbond update at step 739140 UPDECI: Nonbond update at step 739160 UPDECI: Nonbond update at step 739180 DYNA> 739200 1478.40000 -3782.82109 2055.38839 -5838.20948 301.24319 DYNA PROP> 21.22861 -3763.64024 2113.68327 19.18085 2762.95351 DYNA INTERN> 676.93660 957.13707 0.00000 380.54957 278.47133 DYNA EXTERN> -1901.79668 -3712.44913 0.00000 -2517.05823 0.00000 DYNA PRESS> 0.00000 -1841.96901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 739200 1478.40000 -3782.82109 2055.38839 -5838.20948 301.24319 DYNA PROP> 21.22861 -3763.70209 2113.68327 19.11900 2762.95351 DYNA INTERN> 676.93660 957.13707 0.00000 380.54957 278.47133 DYNA EXTERN> -1901.79668 -3712.44913 0.00000 -2517.05823 0.00000 DYNA PRESS> 0.00000 -1841.96901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739200 UPDECI: Nonbond update at step 739220 UPDECI: Nonbond update at step 739240 UPDECI: Nonbond update at step 739260 UPDECI: Nonbond update at step 739280 DYNA> 739300 1478.60000 -3782.12145 2028.76611 -5810.88756 297.34136 DYNA PROP> 21.38183 -3763.01430 2087.51945 19.10716 2114.24494 DYNA INTERN> 680.66643 968.31223 0.00000 390.13839 281.52667 DYNA EXTERN> -1890.35860 -3735.80168 0.00000 -2505.37101 0.00000 DYNA PRESS> 0.00000 -1409.49663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739300 UPDECI: Nonbond update at step 739320 UPDECI: Nonbond update at step 739340 UPDECI: Nonbond update at step 739360 UPDECI: Nonbond update at step 739380 DYNA> 739400 1478.80000 -3783.34627 2056.72829 -5840.07456 301.43957 DYNA PROP> 21.41619 -3763.44001 2114.98136 19.90626 2942.05361 DYNA INTERN> 680.92955 931.11444 0.00000 379.52379 300.24045 DYNA EXTERN> -1863.93386 -3748.02122 0.00000 -2519.92771 0.00000 DYNA PRESS> 0.00000 -1961.36908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 739400 1478.80000 -3783.34627 2056.72829 -5840.07456 301.43957 DYNA PROP> 21.41619 -3764.75502 2114.98136 18.59125 2942.05361 DYNA INTERN> 680.92955 931.11444 0.00000 379.52379 300.24045 DYNA EXTERN> -1863.93386 -3748.02122 0.00000 -2519.92771 0.00000 DYNA PRESS> 0.00000 -1961.36908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739400 UPDECI: Nonbond update at step 739420 UPDECI: Nonbond update at step 739440 UPDECI: Nonbond update at step 739460 UPDECI: Nonbond update at step 739480 DYNA> 739500 1479.00000 -3782.62910 2042.54286 -5825.17196 299.36051 DYNA PROP> 21.62856 -3763.70423 2102.18313 18.92487 1176.55153 DYNA INTERN> 676.34420 935.87632 0.00000 380.84773 299.84395 DYNA EXTERN> -1869.56103 -3722.16675 0.00000 -2526.35638 0.00000 DYNA PRESS> 0.00000 -784.36768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739500 UPDECI: Nonbond update at step 739520 UPDECI: Nonbond update at step 739540 UPDECI: Nonbond update at step 739560 UPDECI: Nonbond update at step 739580 DYNA> 739600 1479.20000 -3783.81325 2046.99138 -5830.80463 300.01250 DYNA PROP> 21.53647 -3764.21839 2105.43652 19.59486 1624.58866 DYNA INTERN> 695.32158 916.63030 0.00000 376.88630 305.11402 DYNA EXTERN> -1865.10071 -3728.90946 0.00000 -2530.74665 0.00000 DYNA PRESS> 0.00000 -1083.05911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 739600 1479.20000 -3783.81325 2046.99138 -5830.80463 300.01250 DYNA PROP> 21.53647 -3766.35302 2105.43652 17.46023 1624.58866 DYNA INTERN> 695.32158 916.63030 0.00000 376.88630 305.11402 DYNA EXTERN> -1865.10071 -3728.90946 0.00000 -2530.74665 0.00000 DYNA PRESS> 0.00000 -1083.05911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739600 UPDECI: Nonbond update at step 739620 UPDECI: Nonbond update at step 739640 UPDECI: Nonbond update at step 739660 UPDECI: Nonbond update at step 739680 DYNA> 739700 1479.40000 -3783.44809 2019.72843 -5803.17652 296.01677 DYNA PROP> 21.32425 -3764.07261 2078.02090 19.37548 2876.21770 DYNA INTERN> 680.22235 969.72327 0.00000 379.61652 286.17889 DYNA EXTERN> -1899.71610 -3684.56027 0.00000 -2534.64118 0.00000 DYNA PRESS> 0.00000 -1917.47847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739700 UPDECI: Nonbond update at step 739720 UPDECI: Nonbond update at step 739740 UPDECI: Nonbond update at step 739760 UPDECI: Nonbond update at step 739780 DYNA> 739800 1479.60000 -3783.28290 2062.36407 -5845.64697 302.26556 DYNA PROP> 21.09176 -3763.64081 2120.52467 19.64209 2290.53661 DYNA INTERN> 644.51951 928.19458 0.00000 405.61517 298.45764 DYNA EXTERN> -1862.91246 -3733.33998 0.00000 -2526.18143 0.00000 DYNA PRESS> 0.00000 -1527.02441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 739800 1479.60000 -3783.28290 2062.36407 -5845.64697 302.26556 DYNA PROP> 21.09176 -3757.80806 2120.52467 25.47483 2290.53661 DYNA INTERN> 644.51951 928.19458 0.00000 405.61517 298.45764 DYNA EXTERN> -1862.91246 -3733.33998 0.00000 -2526.18143 0.00000 DYNA PRESS> 0.00000 -1527.02441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739800 UPDECI: Nonbond update at step 739820 UPDECI: Nonbond update at step 739840 UPDECI: Nonbond update at step 739860 UPDECI: Nonbond update at step 739880 DYNA> 739900 1479.80000 -3783.12006 2063.69760 -5846.81766 302.46101 DYNA PROP> 21.35335 -3764.57347 2122.96960 18.54660 2523.89630 DYNA INTERN> 669.81768 930.92601 0.00000 389.95318 294.45381 DYNA EXTERN> -1889.32501 -3710.21590 0.00000 -2532.42743 0.00000 DYNA PRESS> 0.00000 -1682.59754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 739900 UPDECI: Nonbond update at step 739920 UPDECI: Nonbond update at step 739940 UPDECI: Nonbond update at step 739960 UPDECI: Nonbond update at step 739980 DYNA> 740000 1480.00000 -3782.92618 2091.45439 -5874.38057 306.52912 DYNA PROP> 20.99123 -3762.22376 2148.46427 20.70242 1888.06947 DYNA INTERN> 642.73135 923.97972 0.00000 376.92935 327.90920 DYNA EXTERN> -1917.52129 -3711.90528 0.00000 -2516.50362 0.00000 DYNA PRESS> 0.00000 -1258.71298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1480.00000 -3783.07377 2049.54927 -5832.62304 300.38739 AVER PROP> 21.28443 -3763.60668 2107.94549 19.46709 2105.86562 AVER INTERN> 670.29033 945.32624 0.00000 384.36002 300.92607 AVER EXTERN> -1880.99036 -3730.46704 0.00000 -2522.06830 0.00000 AVER PRESS> 0.00000 -1403.91042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1480.00000 1.22908 24.37122 25.08245 3.57191 FLUC PROP> 0.23472 0.54689 23.67978 1.20196 806.90996 FLUC INTERN> 17.12621 20.42747 0.00000 11.34509 11.91206 FLUC EXTERN> 18.29924 18.46229 0.00000 10.83909 0.00000 FLUC PRESS> 0.00000 537.93997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.07853216E-03 -1.07853216E-03 E AT STEP 0 : -3763.0669 -3763.0669 CORR. COEFFICIENT : -0.56929776 -0.56929776 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 740000 1480.00000 -3782.92618 2091.45439 -5874.38057 306.52912 DYNA PROP> 20.99123 -3756.12513 2148.46427 26.80105 1888.06947 DYNA INTERN> 642.73135 923.97972 0.00000 376.92935 327.90920 DYNA EXTERN> -1917.52129 -3711.90528 0.00000 -2516.50362 0.00000 DYNA PRESS> 0.00000 -1258.71298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740000 UPDECI: Nonbond update at step 740020 UPDECI: Nonbond update at step 740040 UPDECI: Nonbond update at step 740060 UPDECI: Nonbond update at step 740080 DYNA> 740100 1480.20000 -3781.66679 2073.88429 -5855.55108 303.95400 DYNA PROP> 21.28242 -3761.44980 2131.54044 20.21699 1347.42305 DYNA INTERN> 684.72335 923.66913 0.00000 380.63122 307.72228 DYNA EXTERN> -1900.22004 -3737.37394 0.00000 -2514.70307 0.00000 DYNA PRESS> 0.00000 -898.28203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740100 UPDECI: Nonbond update at step 740120 UPDECI: Nonbond update at step 740140 UPDECI: Nonbond update at step 740160 UPDECI: Nonbond update at step 740180 DYNA> 740200 1480.40000 -3779.82259 2004.67011 -5784.49271 293.80978 DYNA PROP> 21.50072 -3761.34741 2063.92127 18.47518 2615.07332 DYNA INTERN> 692.78421 940.57758 0.00000 385.48572 311.77901 DYNA EXTERN> -1887.49259 -3713.97766 0.00000 -2513.64898 0.00000 DYNA PRESS> 0.00000 -1743.38221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 740200 1480.40000 -3779.82259 2004.67011 -5784.49271 293.80978 DYNA PROP> 21.50072 -3757.92572 2063.92127 21.89688 2615.07332 DYNA INTERN> 692.78421 940.57758 0.00000 385.48572 311.77901 DYNA EXTERN> -1887.49259 -3713.97766 0.00000 -2513.64898 0.00000 DYNA PRESS> 0.00000 -1743.38221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740200 UPDECI: Nonbond update at step 740220 UPDECI: Nonbond update at step 740240 UPDECI: Nonbond update at step 740260 UPDECI: Nonbond update at step 740280 DYNA> 740300 1480.60000 -3780.08498 2042.85029 -5822.93527 299.40557 DYNA PROP> 21.47912 -3761.25425 2102.20823 18.83073 1898.44680 DYNA INTERN> 672.00686 969.46392 0.00000 372.81516 320.27646 DYNA EXTERN> -1903.45458 -3732.68880 0.00000 -2521.35429 0.00000 DYNA PRESS> 0.00000 -1265.63120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740300 UPDECI: Nonbond update at step 740320 UPDECI: Nonbond update at step 740340 UPDECI: Nonbond update at step 740360 UPDECI: Nonbond update at step 740380 DYNA> 740400 1480.80000 -3780.88691 2024.99696 -5805.88387 296.78894 DYNA PROP> 21.20543 -3761.61036 2083.70628 19.27656 2825.47933 DYNA INTERN> 672.92004 966.37975 0.00000 389.97382 304.31019 DYNA EXTERN> -1890.51380 -3737.10283 0.00000 -2511.85105 0.00000 DYNA PRESS> 0.00000 -1883.65289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 740400 1480.80000 -3780.88691 2024.99696 -5805.88387 296.78894 DYNA PROP> 21.20543 -3757.93520 2083.70628 22.95171 2825.47933 DYNA INTERN> 672.92004 966.37975 0.00000 389.97382 304.31019 DYNA EXTERN> -1890.51380 -3737.10283 0.00000 -2511.85105 0.00000 DYNA PRESS> 0.00000 -1883.65289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740400 UPDECI: Nonbond update at step 740420 UPDECI: Nonbond update at step 740440 UPDECI: Nonbond update at step 740460 UPDECI: Nonbond update at step 740480 DYNA> 740500 1481.00000 -3778.83092 2044.62805 -5823.45897 299.66612 DYNA PROP> 21.71883 -3762.07646 2105.88409 16.75446 2235.10543 DYNA INTERN> 677.08178 944.50397 0.00000 383.25451 316.96131 DYNA EXTERN> -1879.96420 -3760.16583 0.00000 -2505.13051 0.00000 DYNA PRESS> 0.00000 -1490.07029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740500 UPDECI: Nonbond update at step 740520 UPDECI: Nonbond update at step 740540 UPDECI: Nonbond update at step 740560 UPDECI: Nonbond update at step 740580 DYNA> 740600 1481.20000 -3780.94758 2041.30276 -5822.25034 299.17876 DYNA PROP> 21.54206 -3762.43302 2100.81843 18.51457 3999.21867 DYNA INTERN> 703.31718 932.04317 0.00000 388.27297 304.34782 DYNA EXTERN> -1908.91874 -3715.57989 0.00000 -2525.73285 0.00000 DYNA PRESS> 0.00000 -2666.14578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 740600 1481.20000 -3780.94758 2041.30276 -5822.25034 299.17876 DYNA PROP> 21.54206 -3753.47924 2100.81843 27.46834 3999.21867 DYNA INTERN> 703.31718 932.04317 0.00000 388.27297 304.34782 DYNA EXTERN> -1908.91874 -3715.57989 0.00000 -2525.73285 0.00000 DYNA PRESS> 0.00000 -2666.14578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740600 UPDECI: Nonbond update at step 740620 UPDECI: Nonbond update at step 740640 UPDECI: Nonbond update at step 740660 UPDECI: Nonbond update at step 740680 DYNA> 740700 1481.40000 -3781.45516 2039.91594 -5821.37110 298.97551 DYNA PROP> 21.18292 -3762.23814 2098.47711 19.21702 2382.99278 DYNA INTERN> 654.65637 953.19967 0.00000 408.71821 293.60552 DYNA EXTERN> -1862.07867 -3733.31436 0.00000 -2536.15783 0.00000 DYNA PRESS> 0.00000 -1588.66185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740700 UPDECI: Nonbond update at step 740720 UPDECI: Nonbond update at step 740740 UPDECI: Nonbond update at step 740760 UPDECI: Nonbond update at step 740780 DYNA> 740800 1481.60000 -3782.13256 2050.74064 -5832.87320 300.56200 DYNA PROP> 21.03154 -3761.88248 2108.52754 20.25008 1582.06734 DYNA INTERN> 655.99695 936.79419 0.00000 393.84335 308.76041 DYNA EXTERN> -1896.58063 -3709.86811 0.00000 -2521.81938 0.00000 DYNA PRESS> 0.00000 -1054.71156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 740800 1481.60000 -3782.13256 2050.74064 -5832.87320 300.56200 DYNA PROP> 21.03154 -3766.87141 2108.52754 15.26115 1582.06734 DYNA INTERN> 655.99695 936.79419 0.00000 393.84335 308.76041 DYNA EXTERN> -1896.58063 -3709.86811 0.00000 -2521.81938 0.00000 DYNA PRESS> 0.00000 -1054.71156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740800 UPDECI: Nonbond update at step 740820 UPDECI: Nonbond update at step 740840 UPDECI: Nonbond update at step 740860 UPDECI: Nonbond update at step 740880 DYNA> 740900 1481.80000 -3780.90994 2065.23930 -5846.14924 302.68696 DYNA PROP> 21.26193 -3761.30989 2123.27839 19.60006 2737.43186 DYNA INTERN> 678.55350 953.11053 0.00000 360.05965 291.01360 DYNA EXTERN> -1904.87535 -3697.03008 0.00000 -2526.98108 0.00000 DYNA PRESS> 0.00000 -1824.95457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 740900 UPDECI: Nonbond update at step 740920 UPDECI: Nonbond update at step 740940 UPDECI: Nonbond update at step 740960 UPDECI: Nonbond update at step 740980 DYNA> 741000 1482.00000 -3781.36700 2071.25879 -5852.62579 303.56920 DYNA PROP> 21.09732 -3761.54783 2128.88203 19.81916 1703.04989 DYNA INTERN> 662.90593 944.72979 0.00000 368.66241 307.18065 DYNA EXTERN> -1899.75222 -3703.61319 0.00000 -2532.73916 0.00000 DYNA PRESS> 0.00000 -1135.36659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1482.00000 -3781.15077 2051.43368 -5832.58445 300.66358 AVER PROP> 21.23630 -3761.71470 2109.75774 19.43607 2106.30127 AVER INTERN> 666.59014 940.88545 0.00000 385.12974 305.37988 AVER EXTERN> -1881.12694 -3731.20142 0.00000 -2518.24130 0.00000 AVER PRESS> 0.00000 -1404.20085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1482.00000 1.14709 25.33799 26.00963 3.71360 FLUC PROP> 0.22189 0.49777 24.69411 1.13820 676.08797 FLUC INTERN> 19.38359 20.96154 0.00000 12.83652 13.21849 FLUC EXTERN> 20.56389 20.68474 0.00000 10.09357 0.00000 FLUC PRESS> 0.00000 450.72531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.49785425E-04 -5.49785425E-04 E AT STEP 0 : -3761.4395 -3761.4395 CORR. COEFFICIENT : -0.31883951 -0.31883951 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 741000 1482.00000 -3781.36700 2071.25879 -5852.62579 303.56920 DYNA PROP> 21.09732 -3768.02895 2128.88203 13.33804 1703.04989 DYNA INTERN> 662.90593 944.72979 0.00000 368.66241 307.18065 DYNA EXTERN> -1899.75222 -3703.61319 0.00000 -2532.73916 0.00000 DYNA PRESS> 0.00000 -1135.36659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741000 UPDECI: Nonbond update at step 741020 UPDECI: Nonbond update at step 741040 UPDECI: Nonbond update at step 741060 UPDECI: Nonbond update at step 741080 DYNA> 741100 1482.20000 -3777.51848 2023.95189 -5801.47038 296.63577 DYNA PROP> 21.74471 -3760.95513 2085.26027 16.56335 3145.48339 DYNA INTERN> 701.31102 964.85688 0.00000 370.76143 301.79763 DYNA EXTERN> -1896.24537 -3705.69878 0.00000 -2538.25319 0.00000 DYNA PRESS> 0.00000 -2096.98893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741100 UPDECI: Nonbond update at step 741120 UPDECI: Nonbond update at step 741140 UPDECI: Nonbond update at step 741160 UPDECI: Nonbond update at step 741180 DYNA> 741200 1482.40000 -3780.05165 2044.07382 -5824.12547 299.58490 DYNA PROP> 21.53836 -3761.05710 2103.49893 18.99455 1183.00458 DYNA INTERN> 640.52235 970.56796 0.00000 388.53479 304.13157 DYNA EXTERN> -1834.19176 -3768.51592 0.00000 -2525.17444 0.00000 DYNA PRESS> 0.00000 -788.66972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 741200 1482.40000 -3780.05165 2044.07382 -5824.12547 299.58490 DYNA PROP> 21.53836 -3760.93203 2103.49893 19.11962 1183.00458 DYNA INTERN> 640.52235 970.56796 0.00000 388.53479 304.13157 DYNA EXTERN> -1834.19176 -3768.51592 0.00000 -2525.17444 0.00000 DYNA PRESS> 0.00000 -788.66972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741200 UPDECI: Nonbond update at step 741220 UPDECI: Nonbond update at step 741240 UPDECI: Nonbond update at step 741260 UPDECI: Nonbond update at step 741280 DYNA> 741300 1482.60000 -3780.29980 2056.71362 -5837.01343 301.43742 DYNA PROP> 21.32457 -3760.82268 2115.04868 19.47712 2178.20796 DYNA INTERN> 663.86846 965.99682 0.00000 360.80798 299.26412 DYNA EXTERN> -1867.68955 -3728.42196 0.00000 -2530.83930 0.00000 DYNA PRESS> 0.00000 -1452.13864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741300 UPDECI: Nonbond update at step 741320 UPDECI: Nonbond update at step 741340 UPDECI: Nonbond update at step 741360 UPDECI: Nonbond update at step 741380 DYNA> 741400 1482.80000 -3781.00249 2031.27369 -5812.27618 297.70887 DYNA PROP> 21.25462 -3761.34367 2089.65651 19.65883 1955.68648 DYNA INTERN> 633.94559 967.08968 0.00000 389.82201 313.43811 DYNA EXTERN> -1867.36281 -3724.73522 0.00000 -2524.47352 0.00000 DYNA PRESS> 0.00000 -1303.79099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 741400 1482.80000 -3781.00249 2031.27369 -5812.27618 297.70887 DYNA PROP> 21.25462 -3766.48695 2089.65651 14.51554 1955.68648 DYNA INTERN> 633.94559 967.08968 0.00000 389.82201 313.43811 DYNA EXTERN> -1867.36281 -3724.73522 0.00000 -2524.47352 0.00000 DYNA PRESS> 0.00000 -1303.79099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741400 UPDECI: Nonbond update at step 741420 UPDECI: Nonbond update at step 741440 UPDECI: Nonbond update at step 741460 UPDECI: Nonbond update at step 741480 DYNA> 741500 1483.00000 -3780.92377 2055.72124 -5836.64501 301.29197 DYNA PROP> 21.15401 -3760.95297 2113.53786 19.97080 2138.42827 DYNA INTERN> 654.72246 940.46033 0.00000 389.56439 303.25759 DYNA EXTERN> -1849.52231 -3750.21796 0.00000 -2524.90951 0.00000 DYNA PRESS> 0.00000 -1425.61884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741500 UPDECI: Nonbond update at step 741520 UPDECI: Nonbond update at step 741540 UPDECI: Nonbond update at step 741560 UPDECI: Nonbond update at step 741580 DYNA> 741600 1483.20000 -3780.24788 2036.64000 -5816.88788 298.49537 DYNA PROP> 21.23279 -3761.36129 2095.28707 18.88660 2353.11033 DYNA INTERN> 663.60509 952.73403 0.00000 372.28945 288.27234 DYNA EXTERN> -1862.59449 -3698.22477 0.00000 -2532.96953 0.00000 DYNA PRESS> 0.00000 -1568.74022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 741600 1483.20000 -3780.24788 2036.64000 -5816.88788 298.49537 DYNA PROP> 21.23279 -3766.26223 2095.28707 13.98565 2353.11033 DYNA INTERN> 663.60509 952.73403 0.00000 372.28945 288.27234 DYNA EXTERN> -1862.59449 -3698.22477 0.00000 -2532.96953 0.00000 DYNA PRESS> 0.00000 -1568.74022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741600 UPDECI: Nonbond update at step 741620 UPDECI: Nonbond update at step 741640 UPDECI: Nonbond update at step 741660 UPDECI: Nonbond update at step 741680 DYNA> 741700 1483.40000 -3784.15923 2060.77819 -5844.93742 302.03313 DYNA PROP> 20.83308 -3762.33331 2116.94998 21.82592 1668.55336 DYNA INTERN> 634.99448 960.06641 0.00000 365.12571 320.80201 DYNA EXTERN> -1840.76143 -3745.63725 0.00000 -2539.52734 0.00000 DYNA PRESS> 0.00000 -1112.36891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741700 UPDECI: Nonbond update at step 741720 UPDECI: Nonbond update at step 741740 UPDECI: Nonbond update at step 741760 UPDECI: Nonbond update at step 741780 DYNA> 741800 1483.60000 -3782.28754 2025.16685 -5807.45439 296.81384 DYNA PROP> 21.31225 -3762.93547 2083.32498 19.35207 3200.56366 DYNA INTERN> 689.33211 924.53123 0.00000 374.78486 318.46136 DYNA EXTERN> -1853.23718 -3696.06520 0.00000 -2565.26156 0.00000 DYNA PRESS> 0.00000 -2133.70911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 741800 1483.60000 -3782.28754 2025.16685 -5807.45439 296.81384 DYNA PROP> 21.31225 -3772.10322 2083.32498 10.18433 3200.56366 DYNA INTERN> 689.33211 924.53123 0.00000 374.78486 318.46136 DYNA EXTERN> -1853.23718 -3696.06520 0.00000 -2565.26156 0.00000 DYNA PRESS> 0.00000 -2133.70911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741800 UPDECI: Nonbond update at step 741820 UPDECI: Nonbond update at step 741840 UPDECI: Nonbond update at step 741860 UPDECI: Nonbond update at step 741880 DYNA> 741900 1483.80000 -3781.09317 2007.12304 -5788.21621 294.16929 DYNA PROP> 21.64840 -3763.44308 2066.71630 17.65009 2936.53225 DYNA INTERN> 694.65699 958.66300 0.00000 360.48712 309.42932 DYNA EXTERN> -1820.16118 -3738.28178 0.00000 -2553.00969 0.00000 DYNA PRESS> 0.00000 -1957.68817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 741900 UPDECI: Nonbond update at step 741920 UPDECI: Nonbond update at step 741940 UPDECI: Nonbond update at step 741960 UPDECI: Nonbond update at step 741980 DYNA> 742000 1484.00000 -3780.09579 1999.24659 -5779.34239 293.01490 DYNA PROP> 21.64239 -3763.15164 2059.97833 16.94415 2813.35591 DYNA INTERN> 689.76973 947.16234 0.00000 373.34086 314.07657 DYNA EXTERN> -1850.49599 -3703.81937 0.00000 -2549.37653 0.00000 DYNA PRESS> 0.00000 -1875.57061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1484.00000 -3781.11450 2045.53822 -5826.65272 299.79952 AVER PROP> 21.25962 -3761.64669 2103.93591 19.46781 2077.51297 AVER INTERN> 668.73279 944.14961 0.00000 379.01637 298.92177 AVER EXTERN> -1855.52494 -3724.43141 0.00000 -2537.51691 0.00000 AVER PRESS> 0.00000 -1385.00865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1484.00000 1.40562 25.64934 26.14636 3.75923 FLUC PROP> 0.24086 0.88305 25.04427 1.24484 832.53272 FLUC INTERN> 18.65261 18.71028 0.00000 11.24431 12.35644 FLUC EXTERN> 21.68275 17.59136 0.00000 11.88663 0.00000 FLUC PRESS> 0.00000 555.02181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.52782151E-03 -2.52782151E-03 E AT STEP 0 : -3760.3815 -3760.3815 CORR. COEFFICIENT : -0.82636088 -0.82636088 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 742000 1484.00000 -3780.09579 1999.24659 -5779.34239 293.01490 DYNA PROP> 21.64239 -3755.59023 2059.97833 24.50557 2813.35591 DYNA INTERN> 689.76973 947.16234 0.00000 373.34086 314.07657 DYNA EXTERN> -1850.49599 -3703.81937 0.00000 -2549.37653 0.00000 DYNA PRESS> 0.00000 -1875.57061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742000 UPDECI: Nonbond update at step 742020 UPDECI: Nonbond update at step 742040 UPDECI: Nonbond update at step 742060 UPDECI: Nonbond update at step 742080 DYNA> 742100 1484.20000 -3780.56774 2001.52534 -5782.09307 293.34888 DYNA PROP> 21.54402 -3762.22347 2060.61530 18.34426 2644.00873 DYNA INTERN> 692.22667 946.21302 0.00000 398.80688 296.74747 DYNA EXTERN> -1830.41827 -3738.91571 0.00000 -2546.75312 0.00000 DYNA PRESS> 0.00000 -1762.67248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742100 UPDECI: Nonbond update at step 742120 UPDECI: Nonbond update at step 742140 UPDECI: Nonbond update at step 742160 UPDECI: Nonbond update at step 742180 DYNA> 742200 1484.40000 -3780.85425 2028.21946 -5809.07371 297.26124 DYNA PROP> 21.36419 -3761.63060 2086.66065 19.22365 2389.58139 DYNA INTERN> 666.70751 896.34686 0.00000 380.59656 309.46847 DYNA EXTERN> -1796.26484 -3716.81877 0.00000 -2549.10951 0.00000 DYNA PRESS> 0.00000 -1593.05426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 742200 1484.40000 -3780.85425 2028.21946 -5809.07371 297.26124 DYNA PROP> 21.36419 -3757.03167 2086.66065 23.82258 2389.58139 DYNA INTERN> 666.70751 896.34686 0.00000 380.59656 309.46847 DYNA EXTERN> -1796.26484 -3716.81877 0.00000 -2549.10951 0.00000 DYNA PRESS> 0.00000 -1593.05426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742200 UPDECI: Nonbond update at step 742220 UPDECI: Nonbond update at step 742240 UPDECI: Nonbond update at step 742260 UPDECI: Nonbond update at step 742280 DYNA> 742300 1484.60000 -3782.66043 2050.27335 -5832.93378 300.49352 DYNA PROP> 20.78972 -3761.08102 2106.01530 21.57941 1907.84597 DYNA INTERN> 665.20810 931.71324 0.00000 376.51320 294.43732 DYNA EXTERN> -1843.44045 -3709.57538 0.00000 -2547.78981 0.00000 DYNA PRESS> 0.00000 -1271.89731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742300 UPDECI: Nonbond update at step 742320 UPDECI: Nonbond update at step 742340 UPDECI: Nonbond update at step 742360 UPDECI: Nonbond update at step 742380 DYNA> 742400 1484.80000 -3780.84545 2010.76273 -5791.60819 294.70273 DYNA PROP> 21.32448 -3761.33353 2068.59888 19.51192 3100.36767 DYNA INTERN> 681.03081 968.74796 0.00000 367.05790 296.19753 DYNA EXTERN> -1838.41993 -3718.11270 0.00000 -2548.10976 0.00000 DYNA PRESS> 0.00000 -2066.91178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 742400 1484.80000 -3780.84545 2010.76273 -5791.60819 294.70273 DYNA PROP> 21.32448 -3760.42102 2068.59888 20.42444 3100.36767 DYNA INTERN> 681.03081 968.74796 0.00000 367.05790 296.19753 DYNA EXTERN> -1838.41993 -3718.11270 0.00000 -2548.10976 0.00000 DYNA PRESS> 0.00000 -2066.91178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742400 UPDECI: Nonbond update at step 742420 UPDECI: Nonbond update at step 742440 UPDECI: Nonbond update at step 742460 UPDECI: Nonbond update at step 742480 DYNA> 742500 1485.00000 -3781.43952 2099.20466 -5880.64417 307.66502 DYNA PROP> 21.09200 -3761.53900 2156.45974 19.90052 2868.17897 DYNA INTERN> 660.43288 923.12543 0.00000 349.43016 294.79206 DYNA EXTERN> -1817.66082 -3758.42596 0.00000 -2532.33792 0.00000 DYNA PRESS> 0.00000 -1912.11931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742500 UPDECI: Nonbond update at step 742520 UPDECI: Nonbond update at step 742540 UPDECI: Nonbond update at step 742560 UPDECI: Nonbond update at step 742580 DYNA> 742600 1485.20000 -3781.22365 2044.23054 -5825.45419 299.60787 DYNA PROP> 21.27110 -3761.51855 2101.97655 19.70509 2899.77490 DYNA INTERN> 688.20359 924.74290 0.00000 372.26449 314.44223 DYNA EXTERN> -1871.04861 -3727.90312 0.00000 -2526.15565 0.00000 DYNA PRESS> 0.00000 -1933.18327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 742600 1485.20000 -3781.22365 2044.23054 -5825.45419 299.60787 DYNA PROP> 21.27110 -3757.87944 2101.97655 23.34421 2899.77490 DYNA INTERN> 688.20359 924.74290 0.00000 372.26449 314.44223 DYNA EXTERN> -1871.04861 -3727.90312 0.00000 -2526.15565 0.00000 DYNA PRESS> 0.00000 -1933.18327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742600 UPDECI: Nonbond update at step 742620 UPDECI: Nonbond update at step 742640 UPDECI: Nonbond update at step 742660 UPDECI: Nonbond update at step 742680 DYNA> 742700 1485.40000 -3781.33617 2029.09562 -5810.43179 297.38965 DYNA PROP> 21.03294 -3760.86018 2086.40210 20.47600 2598.23174 DYNA INTERN> 662.07615 954.40219 0.00000 382.49409 316.28937 DYNA EXTERN> -1867.50408 -3734.85050 0.00000 -2523.33901 0.00000 DYNA PRESS> 0.00000 -1732.15449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742700 UPDECI: Nonbond update at step 742720 UPDECI: Nonbond update at step 742740 UPDECI: Nonbond update at step 742760 UPDECI: Nonbond update at step 742780 DYNA> 742800 1485.60000 -3778.66516 2028.89708 -5807.56224 297.36055 DYNA PROP> 21.68486 -3761.16522 2088.66485 17.49994 1640.54726 DYNA INTERN> 668.64242 936.74084 0.00000 383.12913 334.38116 DYNA EXTERN> -1864.80270 -3731.62784 0.00000 -2534.02525 0.00000 DYNA PRESS> 0.00000 -1093.69817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 742800 1485.60000 -3778.66516 2028.89708 -5807.56224 297.36055 DYNA PROP> 21.68486 -3759.64023 2088.66485 19.02493 1640.54726 DYNA INTERN> 668.64242 936.74084 0.00000 383.12913 334.38116 DYNA EXTERN> -1864.80270 -3731.62784 0.00000 -2534.02525 0.00000 DYNA PRESS> 0.00000 -1093.69817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742800 UPDECI: Nonbond update at step 742820 UPDECI: Nonbond update at step 742840 UPDECI: Nonbond update at step 742860 UPDECI: Nonbond update at step 742880 DYNA> 742900 1485.80000 -3781.64717 2042.04644 -5823.69361 299.28776 DYNA PROP> 21.28878 -3761.11326 2099.43815 20.53391 1694.85938 DYNA INTERN> 661.89908 954.70916 0.00000 386.15297 306.44253 DYNA EXTERN> -1846.52315 -3751.41734 0.00000 -2534.95687 0.00000 DYNA PRESS> 0.00000 -1129.90625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 742900 UPDECI: Nonbond update at step 742920 UPDECI: Nonbond update at step 742940 UPDECI: Nonbond update at step 742960 UPDECI: Nonbond update at step 742980 DYNA> 743000 1486.00000 -3781.06411 2052.19820 -5833.26231 300.77563 DYNA PROP> 21.22008 -3760.91674 2109.62058 20.14737 2221.50999 DYNA INTERN> 658.88059 941.19403 0.00000 357.69295 320.74265 DYNA EXTERN> -1846.83683 -3712.33638 0.00000 -2552.59932 0.00000 DYNA PRESS> 0.00000 -1481.00666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1486.00000 -3780.82289 2042.10148 -5822.92437 299.29582 AVER PROP> 21.26365 -3761.44776 2100.21966 19.37513 2064.58423 AVER INTERN> 668.79232 940.81708 0.00000 378.14545 300.95998 AVER EXTERN> -1842.75593 -3730.25258 0.00000 -2538.63069 0.00000 AVER PRESS> 0.00000 -1376.38949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1486.00000 1.13279 23.45387 24.09181 3.43746 FLUC PROP> 0.20965 0.52594 22.87682 1.10057 726.31310 FLUC INTERN> 17.42331 20.03127 0.00000 13.35106 12.09411 FLUC EXTERN> 20.42821 21.40949 0.00000 9.60977 0.00000 FLUC PRESS> 0.00000 484.20873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.32834191E-03 1.32834191E-03 E AT STEP 0 : -3762.1126 -3762.1126 CORR. COEFFICIENT : 0.72908784 0.72908784 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 743000 1486.00000 -3781.06411 2052.19820 -5833.26231 300.77563 DYNA PROP> 21.22008 -3754.72856 2109.62058 26.33555 2221.50999 DYNA INTERN> 658.88059 941.19403 0.00000 357.69295 320.74265 DYNA EXTERN> -1846.83683 -3712.33638 0.00000 -2552.59932 0.00000 DYNA PRESS> 0.00000 -1481.00666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743000 UPDECI: Nonbond update at step 743020 UPDECI: Nonbond update at step 743040 UPDECI: Nonbond update at step 743060 UPDECI: Nonbond update at step 743080 DYNA> 743100 1486.20000 -3782.41739 2095.51965 -5877.93703 307.12493 DYNA PROP> 20.97724 -3761.63523 2152.51392 20.78215 1501.12302 DYNA INTERN> 629.02260 957.91946 0.00000 363.46754 272.31778 DYNA EXTERN> -1863.78806 -3679.77349 0.00000 -2557.10285 0.00000 DYNA PRESS> 0.00000 -1000.74868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743100 UPDECI: Nonbond update at step 743120 UPDECI: Nonbond update at step 743140 UPDECI: Nonbond update at step 743160 UPDECI: Nonbond update at step 743180 DYNA> 743200 1486.40000 -3781.59931 2021.38593 -5802.98523 296.25970 DYNA PROP> 21.07055 -3761.15552 2078.73335 20.44379 1691.72806 DYNA INTERN> 646.59544 947.20667 0.00000 360.86104 326.60586 DYNA EXTERN> -1805.87756 -3727.54868 0.00000 -2550.82801 0.00000 DYNA PRESS> 0.00000 -1127.81871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 743200 1486.40000 -3781.59931 2021.38593 -5802.98523 296.25970 DYNA PROP> 21.07055 -3761.52935 2078.73335 20.06996 1691.72806 DYNA INTERN> 646.59544 947.20667 0.00000 360.86104 326.60586 DYNA EXTERN> -1805.87756 -3727.54868 0.00000 -2550.82801 0.00000 DYNA PRESS> 0.00000 -1127.81871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743200 UPDECI: Nonbond update at step 743220 UPDECI: Nonbond update at step 743240 UPDECI: Nonbond update at step 743260 UPDECI: Nonbond update at step 743280 DYNA> 743300 1486.60000 -3780.55444 2021.47306 -5802.02749 296.27247 DYNA PROP> 21.55199 -3761.80943 2080.38482 18.74500 2650.70301 DYNA INTERN> 682.17938 928.41661 0.00000 386.00657 306.64945 DYNA EXTERN> -1862.20779 -3677.68829 0.00000 -2565.38342 0.00000 DYNA PRESS> 0.00000 -1767.13534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743300 UPDECI: Nonbond update at step 743320 UPDECI: Nonbond update at step 743340 UPDECI: Nonbond update at step 743360 UPDECI: Nonbond update at step 743380 DYNA> 743400 1486.80000 -3782.03579 2084.19016 -5866.22595 305.46445 DYNA PROP> 20.84698 -3760.44030 2140.19726 21.59550 3123.32988 DYNA INTERN> 652.89432 922.25103 0.00000 361.06552 283.77038 DYNA EXTERN> -1828.37287 -3710.27944 0.00000 -2547.55489 0.00000 DYNA PRESS> 0.00000 -2082.21992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 743400 1486.80000 -3782.03579 2084.19016 -5866.22595 305.46445 DYNA PROP> 20.84698 -3762.99570 2140.19726 19.04010 3123.32988 DYNA INTERN> 652.89432 922.25103 0.00000 361.06552 283.77038 DYNA EXTERN> -1828.37287 -3710.27944 0.00000 -2547.55489 0.00000 DYNA PRESS> 0.00000 -2082.21992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743400 UPDECI: Nonbond update at step 743420 UPDECI: Nonbond update at step 743440 UPDECI: Nonbond update at step 743460 UPDECI: Nonbond update at step 743480 DYNA> 743500 1487.00000 -3780.24897 2054.21686 -5834.46583 301.07149 DYNA PROP> 21.24847 -3760.69456 2111.63944 19.55441 3493.03366 DYNA INTERN> 677.44167 917.39273 0.00000 378.39108 288.74885 DYNA EXTERN> -1831.91736 -3725.55173 0.00000 -2538.97108 0.00000 DYNA PRESS> 0.00000 -2328.68911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743500 UPDECI: Nonbond update at step 743520 UPDECI: Nonbond update at step 743540 UPDECI: Nonbond update at step 743560 UPDECI: Nonbond update at step 743580 DYNA> 743600 1487.20000 -3779.50670 2061.45524 -5840.96194 302.13236 DYNA PROP> 21.34461 -3760.22451 2119.51970 19.28219 3042.33936 DYNA INTERN> 674.26732 915.79644 0.00000 374.72738 318.21143 DYNA EXTERN> -1872.48056 -3705.41383 0.00000 -2546.07011 0.00000 DYNA PRESS> 0.00000 -2028.22624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 743600 1487.20000 -3779.50670 2061.45524 -5840.96194 302.13236 DYNA PROP> 21.34461 -3753.60600 2119.51970 25.90070 3042.33936 DYNA INTERN> 674.26732 915.79644 0.00000 374.72738 318.21143 DYNA EXTERN> -1872.48056 -3705.41383 0.00000 -2546.07011 0.00000 DYNA PRESS> 0.00000 -2028.22624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743600 UPDECI: Nonbond update at step 743620 UPDECI: Nonbond update at step 743640 UPDECI: Nonbond update at step 743660 UPDECI: Nonbond update at step 743680 DYNA> 743700 1487.40000 -3779.84120 2044.37050 -5824.21169 299.62838 DYNA PROP> 21.16820 -3760.07188 2101.82255 19.76931 2946.76523 DYNA INTERN> 671.00479 907.01684 0.00000 390.83372 317.34647 DYNA EXTERN> -1825.30865 -3746.10454 0.00000 -2539.00031 0.00000 DYNA PRESS> 0.00000 -1964.51016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743700 UPDECI: Nonbond update at step 743720 UPDECI: Nonbond update at step 743740 UPDECI: Nonbond update at step 743760 UPDECI: Nonbond update at step 743780 DYNA> 743800 1487.60000 -3777.49370 2014.24336 -5791.73705 295.21286 DYNA PROP> 21.63194 -3760.17198 2073.87509 17.32171 1231.51783 DYNA INTERN> 674.88753 950.80128 0.00000 376.99951 311.64132 DYNA EXTERN> -1864.39537 -3706.54828 0.00000 -2535.12304 0.00000 DYNA PRESS> 0.00000 -821.01188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 743800 1487.60000 -3777.49370 2014.24336 -5791.73705 295.21286 DYNA PROP> 21.63194 -3757.09283 2073.87509 20.40087 1231.51783 DYNA INTERN> 674.88753 950.80128 0.00000 376.99951 311.64132 DYNA EXTERN> -1864.39537 -3706.54828 0.00000 -2535.12304 0.00000 DYNA PRESS> 0.00000 -821.01188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743800 UPDECI: Nonbond update at step 743820 UPDECI: Nonbond update at step 743840 UPDECI: Nonbond update at step 743860 UPDECI: Nonbond update at step 743880 DYNA> 743900 1487.80000 -3781.05885 2057.12806 -5838.18691 301.49816 DYNA PROP> 21.17208 -3759.84534 2113.47788 21.21351 691.63183 DYNA INTERN> 661.56708 905.14982 0.00000 374.86310 306.08598 DYNA EXTERN> -1845.88911 -3695.19540 0.00000 -2544.76837 0.00000 DYNA PRESS> 0.00000 -461.08789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 743900 UPDECI: Nonbond update at step 743920 UPDECI: Nonbond update at step 743940 UPDECI: Nonbond update at step 743960 UPDECI: Nonbond update at step 743980 DYNA> 744000 1488.00000 -3778.15336 2033.48902 -5811.64238 298.03356 DYNA PROP> 21.61183 -3759.50015 2092.71071 18.65321 2890.46367 DYNA INTERN> 687.14031 895.25082 0.00000 374.85165 291.14037 DYNA EXTERN> -1807.96220 -3707.67936 0.00000 -2544.38396 0.00000 DYNA PRESS> 0.00000 -1926.97578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1488.00000 -3779.96329 2040.40411 -5820.36740 299.04705 AVER PROP> 21.30568 -3760.59439 2098.53346 19.36890 2162.87378 AVER INTERN> 670.17955 939.48262 0.00000 368.91676 304.25116 AVER EXTERN> -1845.12190 -3709.12082 0.00000 -2548.95477 0.00000 AVER PRESS> 0.00000 -1441.91585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1488.00000 1.36957 25.94218 26.70710 3.80216 FLUC PROP> 0.23092 0.72724 25.24632 1.24771 810.00900 FLUC INTERN> 18.26681 19.59709 0.00000 12.53294 11.78089 FLUC EXTERN> 20.20521 20.09005 0.00000 9.31658 0.00000 FLUC PRESS> 0.00000 540.00600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.20187437E-03 2.20187437E-03 E AT STEP 0 : -3761.6964 -3761.6964 CORR. COEFFICIENT : 0.87402146 0.87402146 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 744000 1488.00000 -3778.15336 2033.48902 -5811.64238 298.03356 DYNA PROP> 21.61183 -3769.16584 2092.71071 8.98752 2890.46367 DYNA INTERN> 687.14031 895.25082 0.00000 374.85165 291.14037 DYNA EXTERN> -1807.96220 -3707.67936 0.00000 -2544.38396 0.00000 DYNA PRESS> 0.00000 -1926.97578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744000 UPDECI: Nonbond update at step 744020 UPDECI: Nonbond update at step 744040 UPDECI: Nonbond update at step 744060 UPDECI: Nonbond update at step 744080 DYNA> 744100 1488.20000 -3779.77069 2048.26206 -5828.03275 300.19873 DYNA PROP> 21.53031 -3759.71769 2106.95361 20.05299 2232.66138 DYNA INTERN> 687.66891 923.31011 0.00000 372.24159 317.61102 DYNA EXTERN> -1880.67443 -3686.61116 0.00000 -2561.57879 0.00000 DYNA PRESS> 0.00000 -1488.44092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744100 UPDECI: Nonbond update at step 744120 UPDECI: Nonbond update at step 744140 UPDECI: Nonbond update at step 744160 UPDECI: Nonbond update at step 744180 DYNA> 744200 1488.40000 -3778.50279 2000.53541 -5779.03820 293.20379 DYNA PROP> 21.59475 -3759.19651 2060.47529 19.30627 1737.26948 DYNA INTERN> 663.93513 967.61263 0.00000 397.62224 312.11704 DYNA EXTERN> -1850.94271 -3722.06011 0.00000 -2547.32242 0.00000 DYNA PRESS> 0.00000 -1158.17965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 744200 1488.40000 -3778.50279 2000.53541 -5779.03820 293.20379 DYNA PROP> 21.59475 -3754.07552 2060.47529 24.42727 1737.26948 DYNA INTERN> 663.93513 967.61263 0.00000 397.62224 312.11704 DYNA EXTERN> -1850.94271 -3722.06011 0.00000 -2547.32242 0.00000 DYNA PRESS> 0.00000 -1158.17965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744200 UPDECI: Nonbond update at step 744220 UPDECI: Nonbond update at step 744240 UPDECI: Nonbond update at step 744260 UPDECI: Nonbond update at step 744280 DYNA> 744300 1488.60000 -3779.36499 2018.65705 -5798.02204 295.85975 DYNA PROP> 21.42772 -3759.20003 2077.56956 20.16496 2611.48161 DYNA INTERN> 697.72077 928.26299 0.00000 386.84727 311.54960 DYNA EXTERN> -1872.57037 -3712.34149 0.00000 -2537.49081 0.00000 DYNA PRESS> 0.00000 -1740.98774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744300 UPDECI: Nonbond update at step 744320 UPDECI: Nonbond update at step 744340 UPDECI: Nonbond update at step 744360 UPDECI: Nonbond update at step 744380 DYNA> 744400 1488.80000 -3779.86989 2075.68947 -5855.55936 304.21857 DYNA PROP> 21.49342 -3759.46619 2134.67698 20.40371 1397.98273 DYNA INTERN> 672.70318 935.16748 0.00000 374.50205 309.86671 DYNA EXTERN> -1844.23644 -3774.54278 0.00000 -2529.01957 0.00000 DYNA PRESS> 0.00000 -931.98849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 744400 1488.80000 -3779.86989 2075.68947 -5855.55936 304.21857 DYNA PROP> 21.49342 -3768.40100 2134.67698 11.46889 1397.98273 DYNA INTERN> 672.70318 935.16748 0.00000 374.50205 309.86671 DYNA EXTERN> -1844.23644 -3774.54278 0.00000 -2529.01957 0.00000 DYNA PRESS> 0.00000 -931.98849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744400 UPDECI: Nonbond update at step 744420 UPDECI: Nonbond update at step 744440 UPDECI: Nonbond update at step 744460 UPDECI: Nonbond update at step 744480 DYNA> 744500 1489.00000 -3778.56448 2049.13650 -5827.70098 300.32689 DYNA PROP> 21.52672 -3759.48132 2108.54070 19.08316 3649.48097 DYNA INTERN> 693.99452 928.46098 0.00000 364.60903 295.11770 DYNA EXTERN> -1844.59643 -3726.13889 0.00000 -2539.14788 0.00000 DYNA PRESS> 0.00000 -2432.98731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744500 UPDECI: Nonbond update at step 744520 UPDECI: Nonbond update at step 744540 UPDECI: Nonbond update at step 744560 UPDECI: Nonbond update at step 744580 DYNA> 744600 1489.20000 -3778.69240 2095.15275 -5873.84515 307.07116 DYNA PROP> 21.46915 -3759.60872 2155.11821 19.08368 2243.41978 DYNA INTERN> 677.62138 927.31385 0.00000 357.93726 287.80313 DYNA EXTERN> -1864.80797 -3721.23240 0.00000 -2538.48041 0.00000 DYNA PRESS> 0.00000 -1495.61319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 744600 1489.20000 -3778.69240 2095.15275 -5873.84515 307.07116 DYNA PROP> 21.46915 -3753.62430 2155.11821 25.06809 2243.41978 DYNA INTERN> 677.62138 927.31385 0.00000 357.93726 287.80313 DYNA EXTERN> -1864.80797 -3721.23240 0.00000 -2538.48041 0.00000 DYNA PRESS> 0.00000 -1495.61319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744600 UPDECI: Nonbond update at step 744620 UPDECI: Nonbond update at step 744640 UPDECI: Nonbond update at step 744660 UPDECI: Nonbond update at step 744680 DYNA> 744700 1489.40000 -3779.46617 2019.86752 -5799.33369 296.03716 DYNA PROP> 21.49622 -3759.47190 2079.07134 19.99427 2209.38729 DYNA INTERN> 687.50913 987.30879 0.00000 343.76674 295.94369 DYNA EXTERN> -1885.84670 -3690.43139 0.00000 -2537.58395 0.00000 DYNA PRESS> 0.00000 -1472.92486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744700 UPDECI: Nonbond update at step 744720 UPDECI: Nonbond update at step 744740 UPDECI: Nonbond update at step 744760 UPDECI: Nonbond update at step 744780 DYNA> 744800 1489.60000 -3778.63016 2025.42085 -5804.05101 296.85107 DYNA PROP> 21.51561 -3759.18115 2084.94887 19.44901 2095.32977 DYNA INTERN> 679.70897 921.35050 0.00000 379.03893 315.51240 DYNA EXTERN> -1851.12576 -3701.68754 0.00000 -2546.84852 0.00000 DYNA PRESS> 0.00000 -1396.88651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 744800 1489.60000 -3778.63016 2025.42085 -5804.05101 296.85107 DYNA PROP> 21.51561 -3759.67701 2084.94887 18.95315 2095.32977 DYNA INTERN> 679.70897 921.35050 0.00000 379.03893 315.51240 DYNA EXTERN> -1851.12576 -3701.68754 0.00000 -2546.84852 0.00000 DYNA PRESS> 0.00000 -1396.88651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744800 UPDECI: Nonbond update at step 744820 UPDECI: Nonbond update at step 744840 UPDECI: Nonbond update at step 744860 UPDECI: Nonbond update at step 744880 DYNA> 744900 1489.80000 -3778.54670 2073.56328 -5852.10999 303.90695 DYNA PROP> 21.46451 -3758.91106 2132.57361 19.63564 2764.62398 DYNA INTERN> 673.28194 902.34919 0.00000 392.58317 298.57829 DYNA EXTERN> -1865.68051 -3699.33228 0.00000 -2553.88979 0.00000 DYNA PRESS> 0.00000 -1843.08266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 744900 UPDECI: Nonbond update at step 744920 UPDECI: Nonbond update at step 744940 UPDECI: Nonbond update at step 744960 UPDECI: Nonbond update at step 744980 DYNA> 745000 1490.00000 -3777.00697 2006.80803 -5783.81500 294.12312 DYNA PROP> 21.77619 -3759.04440 2067.44115 17.96257 3123.49965 DYNA INTERN> 679.47508 955.98654 0.00000 383.08875 305.64355 DYNA EXTERN> -1832.63935 -3714.90874 0.00000 -2560.46082 0.00000 DYNA PRESS> 0.00000 -2082.33310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1490.00000 -3778.98809 2047.19328 -5826.18137 300.04209 AVER PROP> 21.41360 -3759.26880 2106.34577 19.71929 2084.84677 AVER INTERN> 671.79790 945.27734 0.00000 373.06925 302.03044 AVER EXTERN> -1853.86317 -3721.56239 0.00000 -2542.93073 0.00000 AVER PRESS> 0.00000 -1389.89784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1490.00000 1.06376 24.54485 25.21872 3.59736 FLUC PROP> 0.20751 0.35808 24.02808 1.10142 787.28339 FLUC INTERN> 18.12199 20.63417 0.00000 12.00914 11.68060 FLUC EXTERN> 17.32361 23.60452 0.00000 9.74978 0.00000 FLUC PRESS> 0.00000 524.85559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.31593008E-04 6.31593008E-04 E AT STEP 0 : -3759.5849 -3759.5849 CORR. COEFFICIENT : 0.50917340 0.50917340 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 745000 1490.00000 -3777.00697 2006.80803 -5783.81500 294.12312 DYNA PROP> 21.77619 -3759.59588 2067.44115 17.41109 3123.49965 DYNA INTERN> 679.47508 955.98654 0.00000 383.08875 305.64355 DYNA EXTERN> -1832.63935 -3714.90874 0.00000 -2560.46082 0.00000 DYNA PRESS> 0.00000 -2082.33310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745000 UPDECI: Nonbond update at step 745020 UPDECI: Nonbond update at step 745040 UPDECI: Nonbond update at step 745060 UPDECI: Nonbond update at step 745080 DYNA> 745100 1490.20000 -3778.27839 2039.69049 -5817.96888 298.94246 DYNA PROP> 21.33000 -3758.60946 2098.43692 19.66893 650.87383 DYNA INTERN> 663.45160 960.85983 0.00000 360.68572 306.42196 DYNA EXTERN> -1844.73335 -3713.43623 0.00000 -2551.21841 0.00000 DYNA PRESS> 0.00000 -433.91589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745100 UPDECI: Nonbond update at step 745120 UPDECI: Nonbond update at step 745140 UPDECI: Nonbond update at step 745160 UPDECI: Nonbond update at step 745180 DYNA> 745200 1490.40000 -3777.99763 2057.61949 -5835.61712 301.57018 DYNA PROP> 21.23199 -3758.14113 2115.90797 19.85650 1642.15466 DYNA INTERN> 662.57947 910.80148 0.00000 394.67693 322.00123 DYNA EXTERN> -1819.69706 -3775.71824 0.00000 -2530.26093 0.00000 DYNA PRESS> 0.00000 -1094.76977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 745200 1490.40000 -3777.99763 2057.61949 -5835.61712 301.57018 DYNA PROP> 21.23199 -3752.56432 2115.90797 25.43330 1642.15466 DYNA INTERN> 662.57947 910.80148 0.00000 394.67693 322.00123 DYNA EXTERN> -1819.69706 -3775.71824 0.00000 -2530.26093 0.00000 DYNA PRESS> 0.00000 -1094.76977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745200 UPDECI: Nonbond update at step 745220 UPDECI: Nonbond update at step 745240 UPDECI: Nonbond update at step 745260 UPDECI: Nonbond update at step 745280 DYNA> 745300 1490.60000 -3778.37624 2055.23629 -5833.61253 301.22090 DYNA PROP> 21.54760 -3759.06711 2114.00969 19.30913 3064.68019 DYNA INTERN> 698.86133 908.18615 0.00000 371.82700 294.59325 DYNA EXTERN> -1832.02582 -3734.68435 0.00000 -2540.37008 0.00000 DYNA PRESS> 0.00000 -2043.12013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745300 UPDECI: Nonbond update at step 745320 UPDECI: Nonbond update at step 745340 UPDECI: Nonbond update at step 745360 UPDECI: Nonbond update at step 745380 DYNA> 745400 1490.80000 -3778.46536 2093.58137 -5872.04673 306.84085 DYNA PROP> 21.31392 -3758.88151 2152.09543 19.58384 2909.49033 DYNA INTERN> 656.33621 930.65852 0.00000 402.31512 295.08097 DYNA EXTERN> -1851.95423 -3762.70915 0.00000 -2541.77415 0.00000 DYNA PRESS> 0.00000 -1939.66022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 745400 1490.80000 -3778.46536 2093.58137 -5872.04673 306.84085 DYNA PROP> 21.31392 -3760.55393 2152.09543 17.91142 2909.49033 DYNA INTERN> 656.33621 930.65852 0.00000 402.31512 295.08097 DYNA EXTERN> -1851.95423 -3762.70915 0.00000 -2541.77415 0.00000 DYNA PRESS> 0.00000 -1939.66022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745400 UPDECI: Nonbond update at step 745420 UPDECI: Nonbond update at step 745440 UPDECI: Nonbond update at step 745460 UPDECI: Nonbond update at step 745480 DYNA> 745500 1491.00000 -3778.17188 2050.74361 -5828.91549 300.56244 DYNA PROP> 21.08507 -3758.31125 2108.65120 19.86062 3349.66799 DYNA INTERN> 672.95946 926.16226 0.00000 380.23764 305.50703 DYNA EXTERN> -1859.20455 -3712.01374 0.00000 -2542.56357 0.00000 DYNA PRESS> 0.00000 -2233.11200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745500 UPDECI: Nonbond update at step 745520 UPDECI: Nonbond update at step 745540 UPDECI: Nonbond update at step 745560 UPDECI: Nonbond update at step 745580 DYNA> 745600 1491.20000 -3776.43080 2021.14591 -5797.57671 296.22452 DYNA PROP> 21.37293 -3757.93258 2080.26542 18.49823 2179.57182 DYNA INTERN> 674.23418 962.83239 0.00000 387.80558 305.47294 DYNA EXTERN> -1866.49571 -3724.08668 0.00000 -2537.33940 0.00000 DYNA PRESS> 0.00000 -1453.04788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 745600 1491.20000 -3776.43080 2021.14591 -5797.57671 296.22452 DYNA PROP> 21.37293 -3759.38782 2080.26542 17.04299 2179.57182 DYNA INTERN> 674.23418 962.83239 0.00000 387.80558 305.47294 DYNA EXTERN> -1866.49571 -3724.08668 0.00000 -2537.33940 0.00000 DYNA PRESS> 0.00000 -1453.04788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745600 UPDECI: Nonbond update at step 745620 UPDECI: Nonbond update at step 745640 UPDECI: Nonbond update at step 745660 UPDECI: Nonbond update at step 745680 DYNA> 745700 1491.40000 -3774.94611 2033.75605 -5808.70217 298.07270 DYNA PROP> 21.62602 -3757.42323 2093.80043 17.52288 2866.24208 DYNA INTERN> 716.87560 921.47282 0.00000 370.90477 301.71070 DYNA EXTERN> -1872.31162 -3713.72394 0.00000 -2533.63051 0.00000 DYNA PRESS> 0.00000 -1910.82805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745700 UPDECI: Nonbond update at step 745720 UPDECI: Nonbond update at step 745740 UPDECI: Nonbond update at step 745760 UPDECI: Nonbond update at step 745780 DYNA> 745800 1491.60000 -3777.24513 2043.28980 -5820.53493 299.46999 DYNA PROP> 21.06408 -3756.57264 2101.48606 20.67248 2717.87032 DYNA INTERN> 643.44312 954.88860 0.00000 410.86441 292.56729 DYNA EXTERN> -1849.81957 -3731.87690 0.00000 -2540.60188 0.00000 DYNA PRESS> 0.00000 -1811.91355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 745800 1491.60000 -3777.24513 2043.28980 -5820.53493 299.46999 DYNA PROP> 21.06408 -3748.93216 2101.48606 28.31296 2717.87032 DYNA INTERN> 643.44312 954.88860 0.00000 410.86441 292.56729 DYNA EXTERN> -1849.81957 -3731.87690 0.00000 -2540.60188 0.00000 DYNA PRESS> 0.00000 -1811.91355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745800 UPDECI: Nonbond update at step 745820 UPDECI: Nonbond update at step 745840 UPDECI: Nonbond update at step 745860 UPDECI: Nonbond update at step 745880 DYNA> 745900 1491.80000 -3773.88185 2032.48838 -5806.37023 297.88690 DYNA PROP> 21.48495 -3755.16780 2092.62802 18.71405 2783.75723 DYNA INTERN> 684.43746 936.73991 0.00000 385.74889 304.05833 DYNA EXTERN> -1846.38965 -3766.88111 0.00000 -2504.08406 0.00000 DYNA PRESS> 0.00000 -1855.83815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 745900 UPDECI: Nonbond update at step 745920 UPDECI: Nonbond update at step 745940 UPDECI: Nonbond update at step 745960 UPDECI: Nonbond update at step 745980 DYNA> 746000 1492.00000 -3772.50161 2001.08060 -5773.58221 293.28369 DYNA PROP> 21.53807 -3755.12761 2061.57285 17.37400 2103.73593 DYNA INTERN> 689.20890 965.63579 0.00000 380.20442 309.00151 DYNA EXTERN> -1877.73150 -3733.99048 0.00000 -2505.91085 0.00000 DYNA PRESS> 0.00000 -1402.49062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1492.00000 -3777.20840 2048.87067 -5826.07907 300.28793 AVER PROP> 21.25315 -3757.67686 2107.46505 19.53154 2138.86586 AVER INTERN> 666.97177 938.32228 0.00000 386.80173 303.26406 AVER EXTERN> -1849.38768 -3737.14686 0.00000 -2534.90438 0.00000 AVER PRESS> 0.00000 -1425.91057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1492.00000 1.75879 25.27894 26.27384 3.70495 FLUC PROP> 0.23285 1.34877 24.53916 1.23838 841.08947 FLUC INTERN> 18.10866 22.71450 0.00000 11.29775 12.20102 FLUC EXTERN> 18.64784 20.53317 0.00000 14.82218 0.00000 FLUC PRESS> 0.00000 560.72632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.95988905E-03 3.95988905E-03 E AT STEP 0 : -3759.6588 -3759.6588 CORR. COEFFICIENT : 0.84753021 0.84753021 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 746000 1492.00000 -3772.50161 2001.08060 -5773.58221 293.28369 DYNA PROP> 21.53807 -3750.52323 2061.57285 21.97838 2103.73593 DYNA INTERN> 689.20890 965.63579 0.00000 380.20442 309.00151 DYNA EXTERN> -1877.73150 -3733.99048 0.00000 -2505.91085 0.00000 DYNA PRESS> 0.00000 -1402.49062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746000 UPDECI: Nonbond update at step 746020 UPDECI: Nonbond update at step 746040 UPDECI: Nonbond update at step 746060 UPDECI: Nonbond update at step 746080 DYNA> 746100 1492.20000 -3775.18976 2047.31356 -5822.50332 300.05972 DYNA PROP> 21.12921 -3755.14451 2106.10423 20.04525 2793.68196 DYNA INTERN> 664.67235 936.95011 0.00000 406.79378 303.56280 DYNA EXTERN> -1914.03364 -3716.60274 0.00000 -2503.84596 0.00000 DYNA PRESS> 0.00000 -1862.45464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746100 UPDECI: Nonbond update at step 746120 UPDECI: Nonbond update at step 746140 UPDECI: Nonbond update at step 746160 UPDECI: Nonbond update at step 746180 DYNA> 746200 1492.40000 -3775.80621 2098.57059 -5874.37680 307.57209 DYNA PROP> 21.22467 -3754.61529 2156.81837 21.19092 1507.63078 DYNA INTERN> 660.26990 929.82680 0.00000 385.21612 276.15283 DYNA EXTERN> -1872.04768 -3763.56537 0.00000 -2490.22940 0.00000 DYNA PRESS> 0.00000 -1005.08719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 746200 1492.40000 -3775.80621 2098.57059 -5874.37680 307.57209 DYNA PROP> 21.22467 -3759.10854 2156.81837 16.69767 1507.63078 DYNA INTERN> 660.26990 929.82680 0.00000 385.21612 276.15283 DYNA EXTERN> -1872.04768 -3763.56537 0.00000 -2490.22940 0.00000 DYNA PRESS> 0.00000 -1005.08719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746200 UPDECI: Nonbond update at step 746220 UPDECI: Nonbond update at step 746240 UPDECI: Nonbond update at step 746260 UPDECI: Nonbond update at step 746280 DYNA> 746300 1492.60000 -3774.94519 2081.93350 -5856.87869 305.13371 DYNA PROP> 21.42537 -3755.35213 2141.01311 19.59306 1860.66154 DYNA INTERN> 667.29634 924.60668 0.00000 393.20025 305.49531 DYNA EXTERN> -1854.37095 -3785.47566 0.00000 -2507.63066 0.00000 DYNA PRESS> 0.00000 -1240.44103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746300 UPDECI: Nonbond update at step 746320 UPDECI: Nonbond update at step 746340 UPDECI: Nonbond update at step 746360 UPDECI: Nonbond update at step 746380 DYNA> 746400 1492.80000 -3775.92514 2055.54328 -5831.46842 301.26589 DYNA PROP> 21.34322 -3756.08142 2114.33432 19.84372 2749.05578 DYNA INTERN> 659.72774 935.50807 0.00000 390.33540 298.64044 DYNA EXTERN> -1858.75675 -3726.59575 0.00000 -2530.32757 0.00000 DYNA PRESS> 0.00000 -1832.70386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 746400 1492.80000 -3775.92514 2055.54328 -5831.46842 301.26589 DYNA PROP> 21.34322 -3758.86051 2114.33432 17.06462 2749.05578 DYNA INTERN> 659.72774 935.50807 0.00000 390.33540 298.64044 DYNA EXTERN> -1858.75675 -3726.59575 0.00000 -2530.32757 0.00000 DYNA PRESS> 0.00000 -1832.70386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746400 UPDECI: Nonbond update at step 746420 UPDECI: Nonbond update at step 746440 UPDECI: Nonbond update at step 746460 UPDECI: Nonbond update at step 746480 DYNA> 746500 1493.00000 -3775.06615 2018.66172 -5793.72787 295.86043 DYNA PROP> 21.70735 -3756.80161 2078.95361 18.26454 679.57573 DYNA INTERN> 664.77811 928.87893 0.00000 374.98167 317.99540 DYNA EXTERN> -1839.60141 -3704.56676 0.00000 -2536.19381 0.00000 DYNA PRESS> 0.00000 -453.05049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746500 UPDECI: Nonbond update at step 746520 UPDECI: Nonbond update at step 746540 UPDECI: Nonbond update at step 746560 UPDECI: Nonbond update at step 746580 DYNA> 746600 1493.20000 -3775.78759 2020.50402 -5796.29160 296.13044 DYNA PROP> 21.55464 -3757.16610 2080.69587 18.62149 1675.63104 DYNA INTERN> 685.87609 960.47614 0.00000 373.34655 313.30349 DYNA EXTERN> -1850.49386 -3723.59024 0.00000 -2555.20977 0.00000 DYNA PRESS> 0.00000 -1117.08736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 746600 1493.20000 -3775.78759 2020.50402 -5796.29160 296.13044 DYNA PROP> 21.55464 -3757.03289 2080.69587 18.75470 1675.63104 DYNA INTERN> 685.87609 960.47614 0.00000 373.34655 313.30349 DYNA EXTERN> -1850.49386 -3723.59024 0.00000 -2555.20977 0.00000 DYNA PRESS> 0.00000 -1117.08736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746600 UPDECI: Nonbond update at step 746620 UPDECI: Nonbond update at step 746640 UPDECI: Nonbond update at step 746660 UPDECI: Nonbond update at step 746680 DYNA> 746700 1493.40000 -3778.12291 2093.58669 -5871.70960 306.84163 DYNA PROP> 21.14393 -3756.87319 2151.39548 21.24972 2196.00123 DYNA INTERN> 660.14396 887.24290 0.00000 386.51653 309.26331 DYNA EXTERN> -1842.45232 -3728.73045 0.00000 -2543.69351 0.00000 DYNA PRESS> 0.00000 -1464.00082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746700 UPDECI: Nonbond update at step 746720 UPDECI: Nonbond update at step 746740 UPDECI: Nonbond update at step 746760 UPDECI: Nonbond update at step 746780 DYNA> 746800 1493.60000 -3774.71615 2019.31652 -5794.03267 295.95640 DYNA PROP> 21.60180 -3756.98109 2079.75222 17.73507 2093.24472 DYNA INTERN> 686.57240 969.33056 0.00000 386.66739 303.52405 DYNA EXTERN> -1878.85261 -3726.25938 0.00000 -2535.01509 0.00000 DYNA PRESS> 0.00000 -1395.49648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 746800 1493.60000 -3774.71615 2019.31652 -5794.03267 295.95640 DYNA PROP> 21.60180 -3758.25133 2079.75222 16.46482 2093.24472 DYNA INTERN> 686.57240 969.33056 0.00000 386.66739 303.52405 DYNA EXTERN> -1878.85261 -3726.25938 0.00000 -2535.01509 0.00000 DYNA PRESS> 0.00000 -1395.49648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746800 UPDECI: Nonbond update at step 746820 UPDECI: Nonbond update at step 746840 UPDECI: Nonbond update at step 746860 UPDECI: Nonbond update at step 746880 DYNA> 746900 1493.80000 -3775.76031 2044.14359 -5819.90391 299.59512 DYNA PROP> 21.18227 -3755.49457 2102.68167 20.26575 3294.05191 DYNA INTERN> 665.61787 978.85449 0.00000 366.89898 304.50368 DYNA EXTERN> -1880.26193 -3725.23922 0.00000 -2530.27777 0.00000 DYNA PRESS> 0.00000 -2196.03461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 746900 UPDECI: Nonbond update at step 746920 UPDECI: Nonbond update at step 746940 UPDECI: Nonbond update at step 746960 UPDECI: Nonbond update at step 746980 DYNA> 747000 1494.00000 -3773.16045 2052.57806 -5825.73852 300.83130 DYNA PROP> 21.43056 -3754.89418 2112.33645 18.26628 2365.05225 DYNA INTERN> 679.44475 941.35687 0.00000 392.83124 288.77749 DYNA EXTERN> -1860.62391 -3756.46967 0.00000 -2511.05529 0.00000 DYNA PRESS> 0.00000 -1576.70150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1494.00000 -3775.54356 2049.76544 -5825.30900 300.41907 AVER PROP> 21.36562 -3755.84409 2108.86760 19.69947 2146.68507 AVER INTERN> 672.62693 942.14916 0.00000 381.80219 303.37491 AVER EXTERN> -1862.83864 -3739.15051 0.00000 -2523.27304 0.00000 AVER PRESS> 0.00000 -1431.12338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1494.00000 1.49329 24.94397 25.55135 3.65585 FLUC PROP> 0.23336 0.90540 24.20994 1.28122 845.33618 FLUC INTERN> 19.49020 20.55261 0.00000 11.30253 13.12873 FLUC EXTERN> 23.53237 24.33819 0.00000 19.37495 0.00000 FLUC PRESS> 0.00000 563.55746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.43075414E-03 -1.43075414E-03 E AT STEP 0 : -3755.1280 -3755.1280 CORR. COEFFICIENT : -0.45617503 -0.45617503 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 747000 1494.00000 -3773.16045 2052.57806 -5825.73852 300.83130 DYNA PROP> 21.43056 -3756.56385 2112.33645 16.59660 2365.05225 DYNA INTERN> 679.44475 941.35687 0.00000 392.83124 288.77749 DYNA EXTERN> -1860.62391 -3756.46967 0.00000 -2511.05529 0.00000 DYNA PRESS> 0.00000 -1576.70150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747000 UPDECI: Nonbond update at step 747020 UPDECI: Nonbond update at step 747040 UPDECI: Nonbond update at step 747060 UPDECI: Nonbond update at step 747080 DYNA> 747100 1494.20000 -3771.87965 2030.91240 -5802.79205 297.65592 DYNA PROP> 21.58380 -3754.18035 2091.52574 17.69930 1517.00762 DYNA INTERN> 694.64869 939.18860 0.00000 369.06214 325.30082 DYNA EXTERN> -1891.97563 -3726.07546 0.00000 -2512.94120 0.00000 DYNA PRESS> 0.00000 -1011.33841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747100 UPDECI: Nonbond update at step 747120 UPDECI: Nonbond update at step 747140 UPDECI: Nonbond update at step 747160 UPDECI: Nonbond update at step 747180 DYNA> 747200 1494.40000 -3774.31742 2063.39070 -5837.70813 302.41603 DYNA PROP> 21.43559 -3754.68718 2122.53986 19.63024 1407.31709 DYNA INTERN> 675.15748 967.73167 0.00000 368.15005 310.62610 DYNA EXTERN> -1899.53926 -3742.37205 0.00000 -2517.46212 0.00000 DYNA PRESS> 0.00000 -938.21140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 747200 1494.40000 -3774.31742 2063.39070 -5837.70813 302.41603 DYNA PROP> 21.43559 -3755.83298 2122.53986 18.48444 1407.31709 DYNA INTERN> 675.15748 967.73167 0.00000 368.15005 310.62610 DYNA EXTERN> -1899.53926 -3742.37205 0.00000 -2517.46212 0.00000 DYNA PRESS> 0.00000 -938.21140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747200 UPDECI: Nonbond update at step 747220 UPDECI: Nonbond update at step 747240 UPDECI: Nonbond update at step 747260 UPDECI: Nonbond update at step 747280 DYNA> 747300 1494.60000 -3774.21786 2034.55281 -5808.77067 298.18947 DYNA PROP> 21.55997 -3755.32207 2094.92806 18.89580 3172.18498 DYNA INTERN> 656.69715 993.33413 0.00000 371.25750 314.45178 DYNA EXTERN> -1892.00791 -3724.48342 0.00000 -2528.01989 0.00000 DYNA PRESS> 0.00000 -2114.78999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747300 UPDECI: Nonbond update at step 747320 UPDECI: Nonbond update at step 747340 UPDECI: Nonbond update at step 747360 UPDECI: Nonbond update at step 747380 DYNA> 747400 1494.80000 -3776.35465 2074.09334 -5850.44799 303.98464 DYNA PROP> 21.14231 -3754.83177 2131.70812 21.52288 1155.17429 DYNA INTERN> 666.02379 943.80953 0.00000 384.26551 295.29030 DYNA EXTERN> -1893.88109 -3727.44679 0.00000 -2518.50924 0.00000 DYNA PRESS> 0.00000 -770.11620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 747400 1494.80000 -3776.35465 2074.09334 -5850.44799 303.98464 DYNA PROP> 21.14231 -3757.55221 2131.70812 18.80244 1155.17429 DYNA INTERN> 666.02379 943.80953 0.00000 384.26551 295.29030 DYNA EXTERN> -1893.88109 -3727.44679 0.00000 -2518.50924 0.00000 DYNA PRESS> 0.00000 -770.11620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747400 UPDECI: Nonbond update at step 747420 UPDECI: Nonbond update at step 747440 UPDECI: Nonbond update at step 747460 UPDECI: Nonbond update at step 747480 DYNA> 747500 1495.00000 -3773.06519 2078.08026 -5851.14545 304.56897 DYNA PROP> 21.46243 -3753.79093 2138.13948 19.27426 2718.47673 DYNA INTERN> 699.84328 929.65200 0.00000 359.61874 299.91261 DYNA EXTERN> -1863.85577 -3758.47659 0.00000 -2517.83973 0.00000 DYNA PRESS> 0.00000 -1812.31782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747500 UPDECI: Nonbond update at step 747520 UPDECI: Nonbond update at step 747540 UPDECI: Nonbond update at step 747560 UPDECI: Nonbond update at step 747580 DYNA> 747600 1495.20000 -3773.28208 2026.72283 -5800.00490 297.04189 DYNA PROP> 21.51583 -3753.95025 2087.23703 19.33183 3689.81920 DYNA INTERN> 707.76747 972.26689 0.00000 368.37693 291.55298 DYNA EXTERN> -1932.31187 -3691.07867 0.00000 -2516.57863 0.00000 DYNA PRESS> 0.00000 -2459.87946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 747600 1495.20000 -3773.28208 2026.72283 -5800.00490 297.04189 DYNA PROP> 21.51583 -3756.53965 2087.23703 16.74243 3689.81920 DYNA INTERN> 707.76747 972.26689 0.00000 368.37693 291.55298 DYNA EXTERN> -1932.31187 -3691.07867 0.00000 -2516.57863 0.00000 DYNA PRESS> 0.00000 -2459.87946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747600 UPDECI: Nonbond update at step 747620 UPDECI: Nonbond update at step 747640 UPDECI: Nonbond update at step 747660 UPDECI: Nonbond update at step 747680 DYNA> 747700 1495.40000 -3773.95742 2087.11800 -5861.07541 305.89356 DYNA PROP> 21.33339 -3753.12085 2146.09488 20.83656 2919.90260 DYNA INTERN> 673.58688 945.76373 0.00000 379.02343 299.22621 DYNA EXTERN> -1883.04757 -3764.24380 0.00000 -2511.38428 0.00000 DYNA PRESS> 0.00000 -1946.60173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747700 UPDECI: Nonbond update at step 747720 UPDECI: Nonbond update at step 747740 UPDECI: Nonbond update at step 747760 UPDECI: Nonbond update at step 747780 DYNA> 747800 1495.60000 -3771.30162 1960.77146 -5732.07308 287.37588 DYNA PROP> 21.79549 -3753.63490 2022.57664 17.66672 2044.73793 DYNA INTERN> 686.60593 968.85461 0.00000 400.59587 297.65606 DYNA EXTERN> -1855.68710 -3715.01039 0.00000 -2515.08806 0.00000 DYNA PRESS> 0.00000 -1363.15862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 747800 1495.60000 -3771.30162 1960.77146 -5732.07308 287.37588 DYNA PROP> 21.79549 -3756.62825 2022.57664 14.67337 2044.73793 DYNA INTERN> 686.60593 968.85461 0.00000 400.59587 297.65606 DYNA EXTERN> -1855.68710 -3715.01039 0.00000 -2515.08806 0.00000 DYNA PRESS> 0.00000 -1363.15862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747800 UPDECI: Nonbond update at step 747820 UPDECI: Nonbond update at step 747840 UPDECI: Nonbond update at step 747860 UPDECI: Nonbond update at step 747880 DYNA> 747900 1495.80000 -3774.51888 2032.80281 -5807.32169 297.93299 DYNA PROP> 21.58808 -3753.47579 2092.03116 21.04309 1301.58763 DYNA INTERN> 681.21618 915.91551 0.00000 376.64675 319.72923 DYNA EXTERN> -1876.16104 -3702.69529 0.00000 -2521.97303 0.00000 DYNA PRESS> 0.00000 -867.72509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 747900 UPDECI: Nonbond update at step 747920 UPDECI: Nonbond update at step 747940 UPDECI: Nonbond update at step 747960 UPDECI: Nonbond update at step 747980 DYNA> 748000 1496.00000 -3772.40713 2048.12925 -5820.53638 300.17927 DYNA PROP> 21.69274 -3753.17757 2108.95794 19.22955 933.03486 DYNA INTERN> 696.58023 942.27085 0.00000 386.79722 298.40420 DYNA EXTERN> -1890.18463 -3728.79316 0.00000 -2525.61109 0.00000 DYNA PRESS> 0.00000 -622.02324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1496.00000 -3773.79439 2050.72120 -5824.51559 300.55915 AVER PROP> 21.42063 -3753.96201 2110.21831 19.83239 2041.13571 AVER INTERN> 678.54680 948.82519 0.00000 375.89344 303.53257 AVER EXTERN> -1882.36774 -3731.97220 0.00000 -2516.97365 0.00000 AVER PRESS> 0.00000 -1360.75714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1496.00000 1.24861 26.36012 27.18256 3.86341 FLUC PROP> 0.23311 0.65784 25.60412 1.21916 810.12481 FLUC INTERN> 18.85795 21.74076 0.00000 12.06889 13.16581 FLUC EXTERN> 18.15051 22.64532 0.00000 5.89221 0.00000 FLUC PRESS> 0.00000 540.08321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.64065468E-03 1.64065468E-03 E AT STEP 0 : -3754.7832 -3754.7832 CORR. COEFFICIENT : 0.71996109 0.71996109 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 748000 1496.00000 -3772.40713 2048.12925 -5820.53638 300.17927 DYNA PROP> 21.69274 -3753.58631 2108.95794 18.82082 933.03486 DYNA INTERN> 696.58023 942.27085 0.00000 386.79722 298.40420 DYNA EXTERN> -1890.18463 -3728.79316 0.00000 -2525.61109 0.00000 DYNA PRESS> 0.00000 -622.02324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748000 UPDECI: Nonbond update at step 748020 UPDECI: Nonbond update at step 748040 UPDECI: Nonbond update at step 748060 UPDECI: Nonbond update at step 748080 DYNA> 748100 1496.20000 -3775.43186 2068.00636 -5843.43822 303.09251 DYNA PROP> 21.37360 -3753.66538 2126.46201 21.76648 3513.28658 DYNA INTERN> 677.68690 923.62006 0.00000 368.18451 318.57345 DYNA EXTERN> -1889.43154 -3715.04506 0.00000 -2527.02654 0.00000 DYNA PRESS> 0.00000 -2342.19106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748100 UPDECI: Nonbond update at step 748120 UPDECI: Nonbond update at step 748140 UPDECI: Nonbond update at step 748160 UPDECI: Nonbond update at step 748180 DYNA> 748200 1496.40000 -3773.23211 2080.55818 -5853.79028 304.93214 DYNA PROP> 21.76527 -3753.41960 2140.73998 19.81251 3293.44496 DYNA INTERN> 704.06037 891.71667 0.00000 381.23815 310.89300 DYNA EXTERN> -1879.34754 -3725.88586 0.00000 -2536.46507 0.00000 DYNA PRESS> 0.00000 -2195.62997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 748200 1496.40000 -3773.23211 2080.55818 -5853.79028 304.93214 DYNA PROP> 21.76527 -3746.79234 2140.73998 26.43976 3293.44496 DYNA INTERN> 704.06037 891.71667 0.00000 381.23815 310.89300 DYNA EXTERN> -1879.34754 -3725.88586 0.00000 -2536.46507 0.00000 DYNA PRESS> 0.00000 -2195.62997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748200 UPDECI: Nonbond update at step 748220 UPDECI: Nonbond update at step 748240 UPDECI: Nonbond update at step 748260 UPDECI: Nonbond update at step 748280 DYNA> 748300 1496.60000 -3775.80102 2064.86586 -5840.66688 302.63223 DYNA PROP> 21.24643 -3754.31290 2123.49264 21.48811 2002.88312 DYNA INTERN> 678.47955 925.23016 0.00000 379.41450 294.09190 DYNA EXTERN> -1850.01942 -3735.33072 0.00000 -2532.53284 0.00000 DYNA PRESS> 0.00000 -1335.25542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748300 UPDECI: Nonbond update at step 748320 UPDECI: Nonbond update at step 748340 UPDECI: Nonbond update at step 748360 UPDECI: Nonbond update at step 748380 DYNA> 748400 1496.80000 -3774.42634 2031.40581 -5805.83215 297.72824 DYNA PROP> 21.48453 -3754.64225 2091.59546 19.78409 3445.45361 DYNA INTERN> 690.88466 934.95599 0.00000 368.93446 313.99367 DYNA EXTERN> -1851.95663 -3726.88765 0.00000 -2535.75665 0.00000 DYNA PRESS> 0.00000 -2296.96908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 748400 1496.80000 -3774.42634 2031.40581 -5805.83215 297.72824 DYNA PROP> 21.48453 -3751.05491 2091.59546 23.37143 3445.45361 DYNA INTERN> 690.88466 934.95599 0.00000 368.93446 313.99367 DYNA EXTERN> -1851.95663 -3726.88765 0.00000 -2535.75665 0.00000 DYNA PRESS> 0.00000 -2296.96908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748400 UPDECI: Nonbond update at step 748420 UPDECI: Nonbond update at step 748440 UPDECI: Nonbond update at step 748460 UPDECI: Nonbond update at step 748480 DYNA> 748500 1497.00000 -3772.25415 2051.48289 -5823.73704 300.67079 DYNA PROP> 21.49430 -3753.30105 2112.57014 18.95310 1548.17786 DYNA INTERN> 655.79245 971.66340 0.00000 353.39504 316.03343 DYNA EXTERN> -1858.16416 -3735.58065 0.00000 -2526.87655 0.00000 DYNA PRESS> 0.00000 -1032.11857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748500 UPDECI: Nonbond update at step 748520 UPDECI: Nonbond update at step 748540 UPDECI: Nonbond update at step 748560 UPDECI: Nonbond update at step 748580 DYNA> 748600 1497.20000 -3773.21760 2040.58630 -5813.80390 299.07375 DYNA PROP> 21.59107 -3752.52089 2100.39848 20.69670 2739.85050 DYNA INTERN> 692.28903 913.05499 0.00000 369.27007 328.09573 DYNA EXTERN> -1884.03455 -3710.77819 0.00000 -2521.70097 0.00000 DYNA PRESS> 0.00000 -1826.56700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 748600 1497.20000 -3773.21760 2040.58630 -5813.80390 299.07375 DYNA PROP> 21.59107 -3753.94063 2100.39848 19.27697 2739.85050 DYNA INTERN> 692.28903 913.05499 0.00000 369.27007 328.09573 DYNA EXTERN> -1884.03455 -3710.77819 0.00000 -2521.70097 0.00000 DYNA PRESS> 0.00000 -1826.56700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748600 UPDECI: Nonbond update at step 748620 UPDECI: Nonbond update at step 748640 UPDECI: Nonbond update at step 748660 UPDECI: Nonbond update at step 748680 DYNA> 748700 1497.40000 -3772.47350 2066.81246 -5839.28596 302.91753 DYNA PROP> 21.45667 -3752.55292 2127.20115 19.92058 1055.59923 DYNA INTERN> 662.03536 923.73969 0.00000 379.92119 306.98772 DYNA EXTERN> -1860.92264 -3716.29549 0.00000 -2534.75178 0.00000 DYNA PRESS> 0.00000 -703.73282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748700 UPDECI: Nonbond update at step 748720 UPDECI: Nonbond update at step 748740 UPDECI: Nonbond update at step 748760 UPDECI: Nonbond update at step 748780 DYNA> 748800 1497.60000 -3776.91084 2057.01845 -5833.92929 301.48210 DYNA PROP> 20.97648 -3752.47804 2114.14511 24.43279 647.10733 DYNA INTERN> 652.90754 908.66887 0.00000 359.19086 328.15084 DYNA EXTERN> -1828.30379 -3711.94991 0.00000 -2542.59370 0.00000 DYNA PRESS> 0.00000 -431.40489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 748800 1497.60000 -3776.91084 2057.01845 -5833.92929 301.48210 DYNA PROP> 20.97648 -3761.71764 2114.14511 15.19319 647.10733 DYNA INTERN> 652.90754 908.66887 0.00000 359.19086 328.15084 DYNA EXTERN> -1828.30379 -3711.94991 0.00000 -2542.59370 0.00000 DYNA PRESS> 0.00000 -431.40489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748800 UPDECI: Nonbond update at step 748820 UPDECI: Nonbond update at step 748840 UPDECI: Nonbond update at step 748860 UPDECI: Nonbond update at step 748880 DYNA> 748900 1497.80000 -3773.96812 2033.63655 -5807.60467 298.05518 DYNA PROP> 21.63360 -3753.28839 2094.22219 20.67973 2229.00493 DYNA INTERN> 684.98884 954.68143 0.00000 366.02467 312.32436 DYNA EXTERN> -1877.81966 -3714.67937 0.00000 -2533.12494 0.00000 DYNA PRESS> 0.00000 -1486.00328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 748900 UPDECI: Nonbond update at step 748920 UPDECI: Nonbond update at step 748940 UPDECI: Nonbond update at step 748960 UPDECI: Nonbond update at step 748980 DYNA> 749000 1498.00000 -3770.57721 2010.87384 -5781.45105 294.71902 DYNA PROP> 22.25032 -3752.43437 2074.08791 18.14284 2829.52361 DYNA INTERN> 706.39069 958.22135 0.00000 391.73787 312.58121 DYNA EXTERN> -1893.17581 -3730.51663 0.00000 -2526.68973 0.00000 DYNA PRESS> 0.00000 -1886.34907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1498.00000 -3773.43368 2046.24338 -5819.67707 299.90287 AVER PROP> 21.56204 -3753.30943 2106.61406 20.12425 2100.67750 AVER INTERN> 678.81150 939.83221 0.00000 375.16071 308.61098 AVER EXTERN> -1867.22453 -3723.01025 0.00000 -2531.85769 0.00000 AVER PRESS> 0.00000 -1400.45167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1498.00000 1.43392 24.31959 25.20849 3.56434 FLUC PROP> 0.26559 0.73438 23.45656 1.39789 754.76400 FLUC INTERN> 19.22641 20.76132 0.00000 12.26339 11.55701 FLUC EXTERN> 18.79011 18.97184 0.00000 7.47572 0.00000 FLUC PRESS> 0.00000 503.17600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42584925E-03 1.42584925E-03 E AT STEP 0 : -3754.0231 -3754.0231 CORR. COEFFICIENT : 0.56048485 0.56048485 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 749000 1498.00000 -3770.57721 2010.87384 -5781.45105 294.71902 DYNA PROP> 22.25032 -3744.66849 2074.08791 25.90872 2829.52361 DYNA INTERN> 706.39069 958.22135 0.00000 391.73787 312.58121 DYNA EXTERN> -1893.17581 -3730.51663 0.00000 -2526.68973 0.00000 DYNA PRESS> 0.00000 -1886.34907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749000 UPDECI: Nonbond update at step 749020 UPDECI: Nonbond update at step 749040 UPDECI: Nonbond update at step 749060 UPDECI: Nonbond update at step 749080 DYNA> 749100 1498.20000 -3773.48622 2071.92631 -5845.41253 303.66703 DYNA PROP> 21.33559 -3751.09305 2130.80613 22.39317 2013.56705 DYNA INTERN> 661.30547 908.48247 0.00000 388.11226 306.24823 DYNA EXTERN> -1862.57152 -3724.91515 0.00000 -2522.07428 0.00000 DYNA PRESS> 0.00000 -1342.37803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749100 UPDECI: Nonbond update at step 749120 UPDECI: Nonbond update at step 749140 UPDECI: Nonbond update at step 749160 UPDECI: Nonbond update at step 749180 DYNA> 749200 1498.40000 -3771.09100 2024.11806 -5795.20907 296.66013 DYNA PROP> 21.74007 -3751.51959 2085.00632 19.57141 1249.26425 DYNA INTERN> 688.80721 931.71795 0.00000 368.89428 295.16253 DYNA EXTERN> -1822.43100 -3733.61334 0.00000 -2523.74671 0.00000 DYNA PRESS> 0.00000 -832.84283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 749200 1498.40000 -3771.09100 2024.11806 -5795.20907 296.66013 DYNA PROP> 21.74007 -3752.51995 2085.00632 18.57106 1249.26425 DYNA INTERN> 688.80721 931.71795 0.00000 368.89428 295.16253 DYNA EXTERN> -1822.43100 -3733.61334 0.00000 -2523.74671 0.00000 DYNA PRESS> 0.00000 -832.84283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749200 UPDECI: Nonbond update at step 749220 UPDECI: Nonbond update at step 749240 UPDECI: Nonbond update at step 749260 UPDECI: Nonbond update at step 749280 DYNA> 749300 1498.60000 -3772.62574 2011.21372 -5783.83946 294.76883 DYNA PROP> 21.57544 -3751.82145 2071.47244 20.80430 2064.72016 DYNA INTERN> 693.42894 935.97656 0.00000 369.15989 297.81295 DYNA EXTERN> -1858.28475 -3692.98362 0.00000 -2528.94943 0.00000 DYNA PRESS> 0.00000 -1376.48011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749300 UPDECI: Nonbond update at step 749320 UPDECI: Nonbond update at step 749340 UPDECI: Nonbond update at step 749360 UPDECI: Nonbond update at step 749380 DYNA> 749400 1498.80000 -3771.88467 2055.59483 -5827.47950 301.27345 DYNA PROP> 21.47206 -3751.39077 2114.97714 20.49390 624.20417 DYNA INTERN> 660.30182 982.27057 0.00000 352.22870 293.52107 DYNA EXTERN> -1884.86756 -3708.40722 0.00000 -2522.52689 0.00000 DYNA PRESS> 0.00000 -416.13611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 749400 1498.80000 -3771.88467 2055.59483 -5827.47950 301.27345 DYNA PROP> 21.47206 -3747.55353 2114.97714 24.33114 624.20417 DYNA INTERN> 660.30182 982.27057 0.00000 352.22870 293.52107 DYNA EXTERN> -1884.86756 -3708.40722 0.00000 -2522.52689 0.00000 DYNA PRESS> 0.00000 -416.13611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749400 UPDECI: Nonbond update at step 749420 UPDECI: Nonbond update at step 749440 UPDECI: Nonbond update at step 749460 UPDECI: Nonbond update at step 749480 DYNA> 749500 1499.00000 -3772.98954 2106.51966 -5879.50920 308.73712 DYNA PROP> 21.29652 -3751.32558 2165.02744 21.66396 3004.55874 DYNA INTERN> 663.42024 921.94470 0.00000 374.30882 284.17944 DYNA EXTERN> -1881.37032 -3711.86595 0.00000 -2530.12614 0.00000 DYNA PRESS> 0.00000 -2003.03916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749500 UPDECI: Nonbond update at step 749520 UPDECI: Nonbond update at step 749540 UPDECI: Nonbond update at step 749560 UPDECI: Nonbond update at step 749580 DYNA> 749600 1499.20000 -3772.48283 2057.21095 -5829.69378 301.51031 DYNA PROP> 21.48456 -3751.83429 2116.76590 20.64854 2501.57662 DYNA INTERN> 683.84921 936.29595 0.00000 365.67969 296.76081 DYNA EXTERN> -1891.41096 -3712.95008 0.00000 -2507.91840 0.00000 DYNA PRESS> 0.00000 -1667.71775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 749600 1499.20000 -3772.48283 2057.21095 -5829.69378 301.51031 DYNA PROP> 21.48456 -3754.38255 2116.76590 18.10028 2501.57662 DYNA INTERN> 683.84921 936.29595 0.00000 365.67969 296.76081 DYNA EXTERN> -1891.41096 -3712.95008 0.00000 -2507.91840 0.00000 DYNA PRESS> 0.00000 -1667.71775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749600 UPDECI: Nonbond update at step 749620 UPDECI: Nonbond update at step 749640 UPDECI: Nonbond update at step 749660 UPDECI: Nonbond update at step 749680 DYNA> 749700 1499.40000 -3771.10939 2017.57187 -5788.68127 295.70070 DYNA PROP> 21.30143 -3751.12380 2077.62039 19.98560 1143.35376 DYNA INTERN> 661.70931 953.73220 0.00000 373.95735 313.63356 DYNA EXTERN> -1904.77265 -3673.89162 0.00000 -2513.04944 0.00000 DYNA PRESS> 0.00000 -762.23584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749700 UPDECI: Nonbond update at step 749720 UPDECI: Nonbond update at step 749740 UPDECI: Nonbond update at step 749760 UPDECI: Nonbond update at step 749780 DYNA> 749800 1499.60000 -3770.92847 2026.38433 -5797.31280 296.99228 DYNA PROP> 21.60884 -3751.00831 2086.68259 19.92017 2032.99489 DYNA INTERN> 695.43932 960.38989 0.00000 353.22999 302.29196 DYNA EXTERN> -1884.67602 -3707.42937 0.00000 -2516.55858 0.00000 DYNA PRESS> 0.00000 -1355.32993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 749800 1499.60000 -3770.92847 2026.38433 -5797.31280 296.99228 DYNA PROP> 21.60884 -3751.13921 2086.68259 19.78927 2032.99489 DYNA INTERN> 695.43932 960.38989 0.00000 353.22999 302.29196 DYNA EXTERN> -1884.67602 -3707.42937 0.00000 -2516.55858 0.00000 DYNA PRESS> 0.00000 -1355.32993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749800 UPDECI: Nonbond update at step 749820 UPDECI: Nonbond update at step 749840 UPDECI: Nonbond update at step 749860 UPDECI: Nonbond update at step 749880 DYNA> 749900 1499.80000 -3771.63760 2060.52868 -5832.16629 301.99656 DYNA PROP> 21.38679 -3750.66649 2120.18512 20.97111 1623.67438 DYNA INTERN> 651.77656 961.27474 0.00000 360.42982 307.47571 DYNA EXTERN> -1878.07596 -3723.34872 0.00000 -2511.69843 0.00000 DYNA PRESS> 0.00000 -1082.44959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 749900 UPDECI: Nonbond update at step 749920 UPDECI: Nonbond update at step 749940 UPDECI: Nonbond update at step 749960 UPDECI: Nonbond update at step 749980 DYNA> 750000 1500.00000 -3768.87562 2033.16237 -5802.03800 297.98568 DYNA PROP> 21.86105 -3750.84569 2095.58692 18.02994 2012.92638 DYNA INTERN> 711.90066 985.38411 0.00000 368.96147 280.01020 DYNA EXTERN> -1909.41442 -3743.43071 0.00000 -2495.44931 0.00000 DYNA PRESS> 0.00000 -1341.95092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1500.00000 -3771.50330 2044.69541 -5816.19871 299.67600 AVER PROP> 21.55214 -3751.42351 2104.94081 20.07978 2067.07938 AVER INTERN> 680.31096 941.72740 0.00000 374.33481 304.55604 AVER EXTERN> -1879.15065 -3718.07748 0.00000 -2519.89979 0.00000 AVER PRESS> 0.00000 -1378.05292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1500.00000 1.29274 25.82767 26.59372 3.78537 FLUC PROP> 0.24145 0.46470 25.05344 1.30873 783.16533 FLUC INTERN> 18.24178 22.76124 0.00000 12.37020 12.90223 FLUC EXTERN> 21.78135 17.85552 0.00000 8.96137 0.00000 FLUC PRESS> 0.00000 522.11022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16927293E-03 1.16927293E-03 E AT STEP 0 : -3752.0087 -3752.0087 CORR. COEFFICIENT : 0.72636835 0.72636835 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 750000 1500.00000 -3768.87562 2033.16237 -5802.03800 297.98568 DYNA PROP> 21.86105 -3748.36686 2095.58692 20.50877 2012.92638 DYNA INTERN> 711.90066 985.38411 0.00000 368.96147 280.01020 DYNA EXTERN> -1909.41442 -3743.43071 0.00000 -2495.44931 0.00000 DYNA PRESS> 0.00000 -1341.95092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750000 UPDECI: Nonbond update at step 750020 UPDECI: Nonbond update at step 750040 UPDECI: Nonbond update at step 750060 UPDECI: Nonbond update at step 750080 DYNA> 750100 1500.20000 -3771.37047 2051.00817 -5822.37864 300.60121 DYNA PROP> 21.53120 -3751.13278 2110.94959 20.23769 698.92386 DYNA INTERN> 657.52779 939.35336 0.00000 390.75805 320.29148 DYNA EXTERN> -1873.20588 -3752.86059 0.00000 -2504.24285 0.00000 DYNA PRESS> 0.00000 -465.94924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750100 UPDECI: Nonbond update at step 750120 UPDECI: Nonbond update at step 750140 UPDECI: Nonbond update at step 750160 UPDECI: Nonbond update at step 750180 DYNA> 750200 1500.40000 -3772.11804 2054.86067 -5826.97871 301.16584 DYNA PROP> 21.24633 -3751.51614 2114.16511 20.60190 1876.14325 DYNA INTERN> 642.46615 942.98528 0.00000 394.56220 314.50964 DYNA EXTERN> -1846.65358 -3758.28082 0.00000 -2516.56759 0.00000 DYNA PRESS> 0.00000 -1250.76217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 750200 1500.40000 -3772.11804 2054.86067 -5826.97871 301.16584 DYNA PROP> 21.24633 -3748.20824 2114.16511 23.90980 1876.14325 DYNA INTERN> 642.46615 942.98528 0.00000 394.56220 314.50964 DYNA EXTERN> -1846.65358 -3758.28082 0.00000 -2516.56759 0.00000 DYNA PRESS> 0.00000 -1250.76217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750200 UPDECI: Nonbond update at step 750220 UPDECI: Nonbond update at step 750240 UPDECI: Nonbond update at step 750260 UPDECI: Nonbond update at step 750280 DYNA> 750300 1500.60000 -3771.92142 2061.65673 -5833.57816 302.16189 DYNA PROP> 21.34430 -3751.58824 2121.14662 20.33318 2215.06289 DYNA INTERN> 665.12342 901.18753 0.00000 399.56184 302.46630 DYNA EXTERN> -1844.97482 -3727.77167 0.00000 -2529.17076 0.00000 DYNA PRESS> 0.00000 -1476.70859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750300 UPDECI: Nonbond update at step 750320 UPDECI: Nonbond update at step 750340 UPDECI: Nonbond update at step 750360 UPDECI: Nonbond update at step 750380 DYNA> 750400 1500.80000 -3771.46763 2045.04413 -5816.51176 299.72711 DYNA PROP> 21.52307 -3752.08242 2104.57892 19.38521 2967.33064 DYNA INTERN> 688.76356 916.08889 0.00000 362.37845 338.51538 DYNA EXTERN> -1856.23284 -3710.99189 0.00000 -2555.03331 0.00000 DYNA PRESS> 0.00000 -1978.22043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 750400 1500.80000 -3771.46763 2045.04413 -5816.51176 299.72711 DYNA PROP> 21.52307 -3749.39266 2104.57892 22.07497 2967.33064 DYNA INTERN> 688.76356 916.08889 0.00000 362.37845 338.51538 DYNA EXTERN> -1856.23284 -3710.99189 0.00000 -2555.03331 0.00000 DYNA PRESS> 0.00000 -1978.22043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750400 UPDECI: Nonbond update at step 750420 UPDECI: Nonbond update at step 750440 UPDECI: Nonbond update at step 750460 UPDECI: Nonbond update at step 750480 DYNA> 750500 1501.00000 -3772.61639 2046.82528 -5819.44167 299.98816 DYNA PROP> 21.28550 -3752.30876 2105.57479 20.30763 1601.54153 DYNA INTERN> 669.19021 959.21416 0.00000 366.28533 318.75118 DYNA EXTERN> -1850.14968 -3730.61793 0.00000 -2552.11495 0.00000 DYNA PRESS> 0.00000 -1067.69435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750500 UPDECI: Nonbond update at step 750520 UPDECI: Nonbond update at step 750540 UPDECI: Nonbond update at step 750560 UPDECI: Nonbond update at step 750580 DYNA> 750600 1501.20000 -3771.04277 2048.93260 -5819.97537 300.29701 DYNA PROP> 21.36491 -3752.43846 2108.92266 18.60431 2624.69825 DYNA INTERN> 675.95056 935.10901 0.00000 394.95502 302.22817 DYNA EXTERN> -1851.48014 -3733.95915 0.00000 -2542.77884 0.00000 DYNA PRESS> 0.00000 -1749.79883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 750600 1501.20000 -3771.04277 2048.93260 -5819.97537 300.29701 DYNA PROP> 21.36491 -3754.73487 2108.92266 16.30790 2624.69825 DYNA INTERN> 675.95056 935.10901 0.00000 394.95502 302.22817 DYNA EXTERN> -1851.48014 -3733.95915 0.00000 -2542.77884 0.00000 DYNA PRESS> 0.00000 -1749.79883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750600 UPDECI: Nonbond update at step 750620 UPDECI: Nonbond update at step 750640 UPDECI: Nonbond update at step 750660 UPDECI: Nonbond update at step 750680 DYNA> 750700 1501.40000 -3771.28558 2033.74548 -5805.03106 298.07115 DYNA PROP> 21.32234 -3752.30433 2093.58309 18.98124 2861.84378 DYNA INTERN> 669.22258 959.48366 0.00000 368.21795 315.77811 DYNA EXTERN> -1852.16314 -3726.61808 0.00000 -2538.95214 0.00000 DYNA PRESS> 0.00000 -1907.89585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750700 UPDECI: Nonbond update at step 750720 UPDECI: Nonbond update at step 750740 UPDECI: Nonbond update at step 750760 UPDECI: Nonbond update at step 750780 DYNA> 750800 1501.60000 -3771.31382 2067.30438 -5838.61820 302.98963 DYNA PROP> 21.10692 -3750.96297 2125.66389 20.35085 2351.96631 DYNA INTERN> 658.59973 927.23484 0.00000 360.02048 317.03329 DYNA EXTERN> -1854.51852 -3716.77452 0.00000 -2530.21351 0.00000 DYNA PRESS> 0.00000 -1567.97754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 750800 1501.60000 -3771.31382 2067.30438 -5838.61820 302.98963 DYNA PROP> 21.10692 -3744.11457 2125.66389 27.19926 2351.96631 DYNA INTERN> 658.59973 927.23484 0.00000 360.02048 317.03329 DYNA EXTERN> -1854.51852 -3716.77452 0.00000 -2530.21351 0.00000 DYNA PRESS> 0.00000 -1567.97754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750800 UPDECI: Nonbond update at step 750820 UPDECI: Nonbond update at step 750840 UPDECI: Nonbond update at step 750860 UPDECI: Nonbond update at step 750880 DYNA> 750900 1501.80000 -3771.14802 2040.55666 -5811.70468 299.06941 DYNA PROP> 21.27196 -3751.30408 2099.12847 19.84394 2516.44256 DYNA INTERN> 663.98320 955.71643 0.00000 380.63583 304.73512 DYNA EXTERN> -1855.63586 -3735.19410 0.00000 -2525.94530 0.00000 DYNA PRESS> 0.00000 -1677.62837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 750900 UPDECI: Nonbond update at step 750920 UPDECI: Nonbond update at step 750940 UPDECI: Nonbond update at step 750960 UPDECI: Nonbond update at step 750980 DYNA> 751000 1502.00000 -3769.75431 2019.57913 -5789.33344 295.99489 DYNA PROP> 21.38500 -3750.83700 2079.02881 18.91732 2446.13539 DYNA INTERN> 691.23614 921.98989 0.00000 395.73256 311.30755 DYNA EXTERN> -1905.95974 -3671.48750 0.00000 -2532.15234 0.00000 DYNA PRESS> 0.00000 -1630.75693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1502.00000 -3771.41719 2047.66803 -5819.08522 300.11167 AVER PROP> 21.37698 -3751.60566 2107.08844 19.81154 2208.59600 AVER INTERN> 674.36437 942.98537 0.00000 375.73574 310.91527 AVER EXTERN> -1865.71247 -3725.93835 0.00000 -2531.43515 0.00000 AVER PRESS> 0.00000 -1472.39733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1502.00000 1.22533 23.77201 24.43316 3.48409 FLUC PROP> 0.22030 0.65860 23.14224 1.14790 713.94776 FLUC INTERN> 17.70306 19.45476 0.00000 12.51490 11.81428 FLUC EXTERN> 19.20045 21.02286 0.00000 16.60993 0.00000 FLUC PRESS> 0.00000 475.96517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.56279313E-05 -7.56279313E-05 E AT STEP 0 : -3751.5678 -3751.5678 CORR. COEFFICIENT : -3.31487699E-02 -3.31487699E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 751000 1502.00000 -3769.75431 2019.57913 -5789.33344 295.99489 DYNA PROP> 21.38500 -3739.88777 2079.02881 29.86654 2446.13539 DYNA INTERN> 691.23614 921.98989 0.00000 395.73256 311.30755 DYNA EXTERN> -1905.95974 -3671.48750 0.00000 -2532.15234 0.00000 DYNA PRESS> 0.00000 -1630.75693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751000 UPDECI: Nonbond update at step 751020 UPDECI: Nonbond update at step 751040 UPDECI: Nonbond update at step 751060 UPDECI: Nonbond update at step 751080 DYNA> 751100 1502.20000 -3771.14324 2030.64366 -5801.78689 297.61653 DYNA PROP> 21.10435 -3750.63034 2088.74338 20.51290 1437.56103 DYNA INTERN> 650.49338 943.86496 0.00000 372.16043 333.83542 DYNA EXTERN> -1883.26035 -3704.20859 0.00000 -2514.67213 0.00000 DYNA PRESS> 0.00000 -958.37402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751100 UPDECI: Nonbond update at step 751120 UPDECI: Nonbond update at step 751140 UPDECI: Nonbond update at step 751160 UPDECI: Nonbond update at step 751180 DYNA> 751200 1502.40000 -3769.86880 2071.70550 -5841.57430 303.63467 DYNA PROP> 21.46327 -3750.96159 2131.48986 18.90722 1545.67357 DYNA INTERN> 657.26734 918.43347 0.00000 372.15677 343.69772 DYNA EXTERN> -1894.94835 -3731.68037 0.00000 -2506.50087 0.00000 DYNA PRESS> 0.00000 -1030.44905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 751200 1502.40000 -3769.86880 2071.70550 -5841.57430 303.63467 DYNA PROP> 21.46327 -3748.23345 2131.48986 21.63535 1545.67357 DYNA INTERN> 657.26734 918.43347 0.00000 372.15677 343.69772 DYNA EXTERN> -1894.94835 -3731.68037 0.00000 -2506.50087 0.00000 DYNA PRESS> 0.00000 -1030.44905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751200 UPDECI: Nonbond update at step 751220 UPDECI: Nonbond update at step 751240 UPDECI: Nonbond update at step 751260 UPDECI: Nonbond update at step 751280 DYNA> 751300 1502.60000 -3771.81445 2075.83001 -5847.64447 304.23917 DYNA PROP> 21.13776 -3750.57915 2133.52522 21.23530 2241.41936 DYNA INTERN> 658.02592 921.21451 0.00000 383.65113 308.65067 DYNA EXTERN> -1904.42814 -3704.83621 0.00000 -2509.92234 0.00000 DYNA PRESS> 0.00000 -1494.27957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751300 UPDECI: Nonbond update at step 751320 UPDECI: Nonbond update at step 751340 UPDECI: Nonbond update at step 751360 UPDECI: Nonbond update at step 751380 DYNA> 751400 1502.80000 -3769.15013 2068.05844 -5837.20857 303.10014 DYNA PROP> 21.59918 -3749.78359 2127.76203 19.36654 2340.09282 DYNA INTERN> 693.98059 936.10723 0.00000 381.72626 316.36958 DYNA EXTERN> -1896.93233 -3757.30476 0.00000 -2511.15515 0.00000 DYNA PRESS> 0.00000 -1560.06188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99068 OLD TEMPERATURE - 303.1001 NEW TEMPERATURE - 297.4771 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608940E-02 -1.12755509E-02 53.797340 VELOCITY : 5.13300705E-14 3.96662795E-14 1.91882623E-04 ANGULAR MOMENTUM : 3.3816039 -29.495958 1.07213578E-08 KINETIC ENERGY : 5.21729429E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 751400 1502.80000 -3807.51655 2029.69202 -5837.20857 297.47706 DYNA PROP> 21.59918 -3787.61271 2089.38496 19.90384 2335.21795 DYNA INTERN> 693.98059 936.10723 0.00000 381.72626 316.36958 DYNA EXTERN> -1896.93233 -3757.30476 0.00000 -2511.15515 0.00000 DYNA PRESS> 0.00000 -1556.81197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751400 UPDECI: Nonbond update at step 751420 UPDECI: Nonbond update at step 751440 UPDECI: Nonbond update at step 751460 UPDECI: Nonbond update at step 751480 DYNA> 751500 1503.00000 -3807.42252 2025.20566 -5832.62819 296.81953 DYNA PROP> 21.19183 -3788.24820 2083.79044 19.17433 601.34725 DYNA INTERN> 668.96406 923.96031 0.00000 364.12749 314.21394 DYNA EXTERN> -1858.30226 -3749.08172 0.00000 -2496.51001 0.00000 DYNA PRESS> 0.00000 -400.89817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751500 UPDECI: Nonbond update at step 751520 UPDECI: Nonbond update at step 751540 UPDECI: Nonbond update at step 751560 UPDECI: Nonbond update at step 751580 DYNA> 751600 1503.20000 -3808.29170 2057.85520 -5866.14690 301.60473 DYNA PROP> 20.94865 -3787.99804 2115.47410 20.29366 2694.24653 DYNA INTERN> 662.88935 926.13846 0.00000 392.29996 299.62541 DYNA EXTERN> -1912.89482 -3719.01588 0.00000 -2515.18939 0.00000 DYNA PRESS> 0.00000 -1796.16435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 751600 1503.20000 -3808.29170 2057.85520 -5866.14690 301.60473 DYNA PROP> 20.94865 -3788.75236 2115.47410 19.53934 2694.24653 DYNA INTERN> 662.88935 926.13846 0.00000 392.29996 299.62541 DYNA EXTERN> -1912.89482 -3719.01588 0.00000 -2515.18939 0.00000 DYNA PRESS> 0.00000 -1796.16435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751600 UPDECI: Nonbond update at step 751620 UPDECI: Nonbond update at step 751640 UPDECI: Nonbond update at step 751660 UPDECI: Nonbond update at step 751680 DYNA> 751700 1503.40000 -3808.89372 2033.45976 -5842.35348 298.02927 DYNA PROP> 20.72069 -3787.11160 2089.83446 21.78212 2046.22526 DYNA INTERN> 641.72314 966.68118 0.00000 393.37361 316.91141 DYNA EXTERN> -1923.92160 -3735.97221 0.00000 -2501.14899 0.00000 DYNA PRESS> 0.00000 -1364.15017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751700 UPDECI: Nonbond update at step 751720 UPDECI: Nonbond update at step 751740 UPDECI: Nonbond update at step 751760 UPDECI: Nonbond update at step 751780 DYNA> 751800 1503.60000 -3806.39144 2008.41554 -5814.80698 294.35872 DYNA PROP> 21.12609 -3787.00881 2066.20438 19.38263 1419.43643 DYNA INTERN> 645.49449 947.16710 0.00000 391.23433 322.06371 DYNA EXTERN> -1876.22151 -3737.71039 0.00000 -2506.83471 0.00000 DYNA PRESS> 0.00000 -946.29095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 751800 1503.60000 -3806.39144 2008.41554 -5814.80698 294.35872 DYNA PROP> 21.12609 -3796.51947 2066.20438 9.87196 1419.43643 DYNA INTERN> 645.49449 947.16710 0.00000 391.23433 322.06371 DYNA EXTERN> -1876.22151 -3737.71039 0.00000 -2506.83471 0.00000 DYNA PRESS> 0.00000 -946.29095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751800 UPDECI: Nonbond update at step 751820 UPDECI: Nonbond update at step 751840 UPDECI: Nonbond update at step 751860 UPDECI: Nonbond update at step 751880 DYNA> 751900 1503.80000 -3806.57446 2053.08006 -5859.65452 300.90487 DYNA PROP> 21.10277 -3787.72846 2111.52937 18.84600 1424.71119 DYNA INTERN> 681.83522 940.72370 0.00000 358.88235 284.33261 DYNA EXTERN> -1874.42086 -3741.42592 0.00000 -2509.58163 0.00000 DYNA PRESS> 0.00000 -949.80746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 751900 UPDECI: Nonbond update at step 751920 UPDECI: Nonbond update at step 751940 UPDECI: Nonbond update at step 751960 UPDECI: Nonbond update at step 751980 DYNA> 752000 1504.00000 -3806.14108 2059.59326 -5865.73435 301.85947 DYNA PROP> 21.12715 -3787.95779 2117.64479 18.18329 2903.05314 DYNA INTERN> 675.64477 956.29701 0.00000 400.58456 296.74306 DYNA EXTERN> -1910.26784 -3763.13060 0.00000 -2521.60530 0.00000 DYNA PRESS> 0.00000 -1935.36876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1504.00000 -3792.36335 2048.35747 -5840.72082 300.21272 AVER PROP> 21.21722 -3772.86823 2106.85802 19.49512 2074.69366 AVER INTERN> 666.82207 947.17602 0.00000 379.86479 308.21854 AVER EXTERN> -1888.75931 -3743.13547 0.00000 -2510.90745 0.00000 AVER PRESS> 0.00000 -1383.12910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1504.00000 17.98562 27.07641 28.34240 3.96839 FLUC PROP> 0.23995 18.08154 26.54783 1.25672 818.54037 FLUC INTERN> 18.75245 22.86842 0.00000 16.32686 12.98399 FLUC EXTERN> 20.13417 23.17335 0.00000 7.57722 0.00000 FLUC PRESS> 0.00000 545.69358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.26673164E-02 -5.26673164E-02 E AT STEP 0 : -3746.5082 -3746.5082 CORR. COEFFICIENT : -0.84084293 -0.84084293 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 752000 1504.00000 -3806.14108 2059.59326 -5865.73435 301.85947 DYNA PROP> 21.12715 -3791.33719 2117.64479 14.80389 2903.05314 DYNA INTERN> 675.64477 956.29701 0.00000 400.58456 296.74306 DYNA EXTERN> -1910.26784 -3763.13060 0.00000 -2521.60530 0.00000 DYNA PRESS> 0.00000 -1935.36876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752000 UPDECI: Nonbond update at step 752020 UPDECI: Nonbond update at step 752040 UPDECI: Nonbond update at step 752060 UPDECI: Nonbond update at step 752080 DYNA> 752100 1504.20000 -3807.68755 2055.80142 -5863.48897 301.30372 DYNA PROP> 20.73304 -3786.85658 2111.37437 20.83097 2372.52291 DYNA INTERN> 644.85592 946.15792 0.00000 401.39348 315.88859 DYNA EXTERN> -1908.53100 -3758.29673 0.00000 -2504.95715 0.00000 DYNA PRESS> 0.00000 -1581.68194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752100 UPDECI: Nonbond update at step 752120 UPDECI: Nonbond update at step 752140 UPDECI: Nonbond update at step 752160 UPDECI: Nonbond update at step 752180 DYNA> 752200 1504.40000 -3807.52443 2044.76552 -5852.28995 299.68627 DYNA PROP> 20.87613 -3787.11434 2100.93770 20.41009 3850.67831 DYNA INTERN> 638.42631 1004.16901 0.00000 386.24643 311.50016 DYNA EXTERN> -1951.29743 -3743.23114 0.00000 -2498.10330 0.00000 DYNA PRESS> 0.00000 -2567.11888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 752200 1504.40000 -3807.52443 2044.76552 -5852.28995 299.68627 DYNA PROP> 20.87613 -3789.26194 2100.93770 18.26249 3850.67831 DYNA INTERN> 638.42631 1004.16901 0.00000 386.24643 311.50016 DYNA EXTERN> -1951.29743 -3743.23114 0.00000 -2498.10330 0.00000 DYNA PRESS> 0.00000 -2567.11888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752200 UPDECI: Nonbond update at step 752220 UPDECI: Nonbond update at step 752240 UPDECI: Nonbond update at step 752260 UPDECI: Nonbond update at step 752280 DYNA> 752300 1504.60000 -3806.18082 2041.27627 -5847.45709 299.17488 DYNA PROP> 21.15488 -3787.75916 2099.33062 18.42165 1437.30391 DYNA INTERN> 664.10513 964.32731 0.00000 357.79249 294.81457 DYNA EXTERN> -1879.87739 -3746.68555 0.00000 -2501.93364 0.00000 DYNA PRESS> 0.00000 -958.20261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752300 UPDECI: Nonbond update at step 752320 UPDECI: Nonbond update at step 752340 UPDECI: Nonbond update at step 752360 UPDECI: Nonbond update at step 752380 DYNA> 752400 1504.80000 -3806.28363 2048.65099 -5854.93462 300.25574 DYNA PROP> 20.77357 -3787.11165 2105.65201 19.17199 3225.48799 DYNA INTERN> 639.17465 957.17111 0.00000 388.12874 313.55132 DYNA EXTERN> -1903.37820 -3736.60722 0.00000 -2512.97502 0.00000 DYNA PRESS> 0.00000 -2150.32533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 752400 1504.80000 -3806.28363 2048.65099 -5854.93462 300.25574 DYNA PROP> 20.77357 -3787.91279 2105.65201 18.37084 3225.48799 DYNA INTERN> 639.17465 957.17111 0.00000 388.12874 313.55132 DYNA EXTERN> -1903.37820 -3736.60722 0.00000 -2512.97502 0.00000 DYNA PRESS> 0.00000 -2150.32533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752400 UPDECI: Nonbond update at step 752420 UPDECI: Nonbond update at step 752440 UPDECI: Nonbond update at step 752460 UPDECI: Nonbond update at step 752480 DYNA> 752500 1505.00000 -3806.08305 2027.20591 -5833.28896 297.11269 DYNA PROP> 21.13040 -3787.40479 2084.90055 18.67825 1600.02137 DYNA INTERN> 663.97292 964.50443 0.00000 367.34381 287.96778 DYNA EXTERN> -1861.09275 -3763.29606 0.00000 -2492.68909 0.00000 DYNA PRESS> 0.00000 -1066.68091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752500 UPDECI: Nonbond update at step 752520 UPDECI: Nonbond update at step 752540 UPDECI: Nonbond update at step 752560 UPDECI: Nonbond update at step 752580 DYNA> 752600 1505.20000 -3806.10163 2027.41178 -5833.51341 297.14286 DYNA PROP> 21.32724 -3787.60359 2086.09048 18.49804 1695.86700 DYNA INTERN> 671.14905 978.11420 0.00000 358.96598 300.91720 DYNA EXTERN> -1887.00890 -3748.41488 0.00000 -2507.23605 0.00000 DYNA PRESS> 0.00000 -1130.57800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 752600 1505.20000 -3806.10163 2027.41178 -5833.51341 297.14286 DYNA PROP> 21.32724 -3778.39624 2086.09048 27.70539 1695.86700 DYNA INTERN> 671.14905 978.11420 0.00000 358.96598 300.91720 DYNA EXTERN> -1887.00890 -3748.41488 0.00000 -2507.23605 0.00000 DYNA PRESS> 0.00000 -1130.57800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752600 UPDECI: Nonbond update at step 752620 UPDECI: Nonbond update at step 752640 UPDECI: Nonbond update at step 752660 UPDECI: Nonbond update at step 752680 DYNA> 752700 1505.40000 -3809.21859 2051.46739 -5860.68598 300.66852 DYNA PROP> 20.72084 -3787.50634 2107.16540 21.71225 2513.63637 DYNA INTERN> 635.42373 929.57390 0.00000 391.36233 294.70731 DYNA EXTERN> -1868.47921 -3733.87674 0.00000 -2509.39730 0.00000 DYNA PRESS> 0.00000 -1675.75758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752700 UPDECI: Nonbond update at step 752720 UPDECI: Nonbond update at step 752740 UPDECI: Nonbond update at step 752760 UPDECI: Nonbond update at step 752780 DYNA> 752800 1505.60000 -3806.49943 2033.22677 -5839.72620 297.99512 DYNA PROP> 21.14274 -3787.57692 2090.54784 18.92251 879.57827 DYNA INTERN> 662.81369 932.52373 0.00000 391.45170 299.45836 DYNA EXTERN> -1860.27646 -3740.49968 0.00000 -2525.19754 0.00000 DYNA PRESS> 0.00000 -586.38552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 752800 1505.60000 -3806.49943 2033.22677 -5839.72620 297.99512 DYNA PROP> 21.14274 -3788.29956 2090.54784 18.19987 879.57827 DYNA INTERN> 662.81369 932.52373 0.00000 391.45170 299.45836 DYNA EXTERN> -1860.27646 -3740.49968 0.00000 -2525.19754 0.00000 DYNA PRESS> 0.00000 -586.38552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752800 UPDECI: Nonbond update at step 752820 UPDECI: Nonbond update at step 752840 UPDECI: Nonbond update at step 752860 UPDECI: Nonbond update at step 752880 DYNA> 752900 1505.80000 -3806.05475 2023.21047 -5829.26522 296.52711 DYNA PROP> 21.20147 -3787.64157 2081.55060 18.41318 1615.36172 DYNA INTERN> 657.81900 938.26744 0.00000 382.42495 292.58438 DYNA EXTERN> -1858.32723 -3711.68057 0.00000 -2530.35320 0.00000 DYNA PRESS> 0.00000 -1076.90781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 752900 UPDECI: Nonbond update at step 752920 UPDECI: Nonbond update at step 752940 UPDECI: Nonbond update at step 752960 UPDECI: Nonbond update at step 752980 DYNA> 753000 1506.00000 -3807.12986 2071.72538 -5878.85524 303.63758 DYNA PROP> 20.80590 -3787.57618 2128.62652 19.55368 2463.18132 DYNA INTERN> 673.05205 952.45589 0.00000 372.69658 294.23980 DYNA EXTERN> -1890.69052 -3751.69938 0.00000 -2528.90967 0.00000 DYNA PRESS> 0.00000 -1642.12088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1506.00000 -3806.60701 2037.63475 -5844.24177 298.64117 AVER PROP> 21.06129 -3787.44832 2095.10720 19.15869 2128.15070 AVER INTERN> 664.65500 947.35681 0.00000 381.11644 301.75951 AVER EXTERN> -1889.53871 -3738.75018 0.00000 -2510.84064 0.00000 AVER PRESS> 0.00000 -1418.76713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1506.00000 1.11033 24.21600 24.88724 3.54916 FLUC PROP> 0.21646 0.40911 23.59996 1.10109 793.35143 FLUC INTERN> 17.36110 23.84642 0.00000 13.91258 12.80106 FLUC EXTERN> 23.13841 22.35071 0.00000 14.98934 0.00000 FLUC PRESS> 0.00000 528.90095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.24451128E-04 -7.24451128E-04 E AT STEP 0 : -3787.0857 -3787.0857 CORR. COEFFICIENT : -0.51118790 -0.51118790 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 753000 1506.00000 -3807.12986 2071.72538 -5878.85524 303.63758 DYNA PROP> 20.80590 -3791.21272 2128.62652 15.91714 2463.18132 DYNA INTERN> 673.05205 952.45589 0.00000 372.69658 294.23980 DYNA EXTERN> -1890.69052 -3751.69938 0.00000 -2528.90967 0.00000 DYNA PRESS> 0.00000 -1642.12088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753000 UPDECI: Nonbond update at step 753020 UPDECI: Nonbond update at step 753040 UPDECI: Nonbond update at step 753060 UPDECI: Nonbond update at step 753080 DYNA> 753100 1506.20000 -3803.75902 1996.94416 -5800.70318 292.67745 DYNA PROP> 21.51842 -3787.45856 2057.53505 16.30046 1287.25346 DYNA INTERN> 676.76084 988.60575 0.00000 394.98237 306.22188 DYNA EXTERN> -1901.65682 -3760.57634 0.00000 -2505.04087 0.00000 DYNA PRESS> 0.00000 -858.16897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753100 UPDECI: Nonbond update at step 753120 UPDECI: Nonbond update at step 753140 UPDECI: Nonbond update at step 753160 UPDECI: Nonbond update at step 753180 DYNA> 753200 1506.40000 -3807.81221 2060.54311 -5868.35532 301.99868 DYNA PROP> 20.87512 -3786.35169 2116.48805 21.46052 2124.60514 DYNA INTERN> 652.65187 896.16300 0.00000 381.65714 307.05155 DYNA EXTERN> -1851.87589 -3749.90612 0.00000 -2504.09688 0.00000 DYNA PRESS> 0.00000 -1416.40342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 753200 1506.40000 -3807.81221 2060.54311 -5868.35532 301.99868 DYNA PROP> 20.87512 -3786.86635 2116.48805 20.94586 2124.60514 DYNA INTERN> 652.65187 896.16300 0.00000 381.65714 307.05155 DYNA EXTERN> -1851.87589 -3749.90612 0.00000 -2504.09688 0.00000 DYNA PRESS> 0.00000 -1416.40342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753200 UPDECI: Nonbond update at step 753220 UPDECI: Nonbond update at step 753240 UPDECI: Nonbond update at step 753260 UPDECI: Nonbond update at step 753280 DYNA> 753300 1506.60000 -3805.93325 2047.91517 -5853.84842 300.14789 DYNA PROP> 21.12499 -3787.02923 2106.49307 18.90402 1452.97064 DYNA INTERN> 665.46349 926.22106 0.00000 384.54500 301.15371 DYNA EXTERN> -1857.79442 -3775.37231 0.00000 -2498.06495 0.00000 DYNA PRESS> 0.00000 -968.64709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753300 UPDECI: Nonbond update at step 753320 UPDECI: Nonbond update at step 753340 UPDECI: Nonbond update at step 753360 UPDECI: Nonbond update at step 753380 DYNA> 753400 1506.80000 -3805.85788 2040.26785 -5846.12573 299.02708 DYNA PROP> 21.27235 -3787.15526 2098.97292 18.70262 3203.35177 DYNA INTERN> 670.90378 976.55794 0.00000 369.17115 298.92823 DYNA EXTERN> -1916.48694 -3735.27889 0.00000 -2509.92101 0.00000 DYNA PRESS> 0.00000 -2135.56785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 753400 1506.80000 -3805.85788 2040.26785 -5846.12573 299.02708 DYNA PROP> 21.27235 -3784.12259 2098.97292 21.73529 3203.35177 DYNA INTERN> 670.90378 976.55794 0.00000 369.17115 298.92823 DYNA EXTERN> -1916.48694 -3735.27889 0.00000 -2509.92101 0.00000 DYNA PRESS> 0.00000 -2135.56785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753400 UPDECI: Nonbond update at step 753420 UPDECI: Nonbond update at step 753440 UPDECI: Nonbond update at step 753460 UPDECI: Nonbond update at step 753480 DYNA> 753500 1507.00000 -3806.19536 2046.04589 -5852.24125 299.87393 DYNA PROP> 21.13480 -3788.04252 2105.50255 18.15284 1984.77553 DYNA INTERN> 659.92681 941.62850 0.00000 347.21373 315.77566 DYNA EXTERN> -1841.52253 -3745.78009 0.00000 -2529.48332 0.00000 DYNA PRESS> 0.00000 -1323.18369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753500 UPDECI: Nonbond update at step 753520 UPDECI: Nonbond update at step 753540 UPDECI: Nonbond update at step 753560 UPDECI: Nonbond update at step 753580 DYNA> 753600 1507.20000 -3807.53170 2034.13048 -5841.66218 298.12757 DYNA PROP> 21.36967 -3788.16919 2092.66529 19.36251 1845.88790 DYNA INTERN> 674.09522 950.13764 0.00000 392.18652 277.78539 DYNA EXTERN> -1869.12699 -3732.22795 0.00000 -2534.51201 0.00000 DYNA PRESS> 0.00000 -1230.59193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 753600 1507.20000 -3807.53170 2034.13048 -5841.66218 298.12757 DYNA PROP> 21.36967 -3791.44908 2092.66529 16.08262 1845.88790 DYNA INTERN> 674.09522 950.13764 0.00000 392.18652 277.78539 DYNA EXTERN> -1869.12699 -3732.22795 0.00000 -2534.51201 0.00000 DYNA PRESS> 0.00000 -1230.59193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753600 UPDECI: Nonbond update at step 753620 UPDECI: Nonbond update at step 753640 UPDECI: Nonbond update at step 753660 UPDECI: Nonbond update at step 753680 DYNA> 753700 1507.40000 -3805.02328 2016.56440 -5821.58768 295.55304 DYNA PROP> 21.67031 -3787.63329 2076.87207 17.38999 2368.37333 DYNA INTERN> 687.34751 966.22328 0.00000 382.10064 305.40386 DYNA EXTERN> -1894.65191 -3748.03578 0.00000 -2519.97526 0.00000 DYNA PRESS> 0.00000 -1578.91555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753700 UPDECI: Nonbond update at step 753720 UPDECI: Nonbond update at step 753740 UPDECI: Nonbond update at step 753760 UPDECI: Nonbond update at step 753780 DYNA> 753800 1507.60000 -3806.97824 2027.77986 -5834.75810 297.19681 DYNA PROP> 21.28302 -3787.27576 2086.47849 19.70248 2298.30457 DYNA INTERN> 679.74574 925.88112 0.00000 398.78333 303.31104 DYNA EXTERN> -1880.46148 -3736.31192 0.00000 -2525.70593 0.00000 DYNA PRESS> 0.00000 -1532.20305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 753800 1507.60000 -3806.97824 2027.77986 -5834.75810 297.19681 DYNA PROP> 21.28302 -3780.02026 2086.47849 26.95798 2298.30457 DYNA INTERN> 679.74574 925.88112 0.00000 398.78333 303.31104 DYNA EXTERN> -1880.46148 -3736.31192 0.00000 -2525.70593 0.00000 DYNA PRESS> 0.00000 -1532.20305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753800 UPDECI: Nonbond update at step 753820 UPDECI: Nonbond update at step 753840 UPDECI: Nonbond update at step 753860 UPDECI: Nonbond update at step 753880 DYNA> 753900 1507.80000 -3807.43892 2009.39860 -5816.83752 294.50280 DYNA PROP> 21.36832 -3787.59306 2068.94350 19.84587 3184.84788 DYNA INTERN> 662.10969 953.48638 0.00000 362.55102 319.03947 DYNA EXTERN> -1854.83354 -3715.49379 0.00000 -2543.69675 0.00000 DYNA PRESS> 0.00000 -2123.23192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 753900 UPDECI: Nonbond update at step 753920 UPDECI: Nonbond update at step 753940 UPDECI: Nonbond update at step 753960 UPDECI: Nonbond update at step 753980 DYNA> 754000 1508.00000 -3808.51824 2032.62744 -5841.14569 297.90728 DYNA PROP> 21.19077 -3787.81639 2091.22815 20.70186 3794.73227 DYNA INTERN> 694.92201 952.26447 0.00000 359.04786 291.76713 DYNA EXTERN> -1872.20949 -3720.17539 0.00000 -2546.76228 0.00000 DYNA PRESS> 0.00000 -2529.82151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1508.00000 -3806.75827 2038.18178 -5844.94005 298.72134 AVER PROP> 21.23032 -3787.29386 2096.57589 19.46442 2058.25994 AVER INTERN> 673.25449 944.65450 0.00000 378.30752 297.22905 AVER EXTERN> -1876.04617 -3742.86175 0.00000 -2519.47769 0.00000 AVER PRESS> 0.00000 -1372.17329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1508.00000 1.28838 25.36665 26.13527 3.71780 FLUC PROP> 0.23602 0.50879 24.58742 1.24929 727.13979 FLUC INTERN> 19.08386 19.67871 0.00000 13.55309 11.80672 FLUC EXTERN> 21.83441 19.15223 0.00000 15.07986 0.00000 FLUC PRESS> 0.00000 484.75986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.36133727E-04 -9.36133727E-04 E AT STEP 0 : -3786.8253 -3786.8253 CORR. COEFFICIENT : -0.53113452 -0.53113452 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 754000 1508.00000 -3808.51824 2032.62744 -5841.14569 297.90728 DYNA PROP> 21.19077 -3792.58348 2091.22815 15.93476 3794.73227 DYNA INTERN> 694.92201 952.26447 0.00000 359.04786 291.76713 DYNA EXTERN> -1872.20949 -3720.17539 0.00000 -2546.76228 0.00000 DYNA PRESS> 0.00000 -2529.82151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754000 UPDECI: Nonbond update at step 754020 UPDECI: Nonbond update at step 754040 UPDECI: Nonbond update at step 754060 UPDECI: Nonbond update at step 754080 DYNA> 754100 1508.20000 -3807.96301 2007.93800 -5815.90101 294.28873 DYNA PROP> 21.45254 -3787.93724 2067.28676 20.02577 1070.52029 DYNA INTERN> 673.71674 957.30804 0.00000 374.42221 303.95239 DYNA EXTERN> -1851.11356 -3741.12889 0.00000 -2533.05795 0.00000 DYNA PRESS> 0.00000 -713.68019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754100 UPDECI: Nonbond update at step 754120 UPDECI: Nonbond update at step 754140 UPDECI: Nonbond update at step 754160 UPDECI: Nonbond update at step 754180 DYNA> 754200 1508.40000 -3807.75964 2058.24556 -5866.00520 301.66194 DYNA PROP> 21.31345 -3788.24815 2118.26137 19.51149 2340.63340 DYNA INTERN> 654.44860 962.40175 0.00000 369.77587 289.89790 DYNA EXTERN> -1834.53907 -3768.02790 0.00000 -2539.96234 0.00000 DYNA PRESS> 0.00000 -1560.42227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 754200 1508.40000 -3807.75964 2058.24556 -5866.00520 301.66194 DYNA PROP> 21.31345 -3789.75621 2118.26137 18.00343 2340.63340 DYNA INTERN> 654.44860 962.40175 0.00000 369.77587 289.89790 DYNA EXTERN> -1834.53907 -3768.02790 0.00000 -2539.96234 0.00000 DYNA PRESS> 0.00000 -1560.42227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754200 UPDECI: Nonbond update at step 754220 UPDECI: Nonbond update at step 754240 UPDECI: Nonbond update at step 754260 UPDECI: Nonbond update at step 754280 DYNA> 754300 1508.60000 -3809.95469 2064.75650 -5874.71119 302.61620 DYNA PROP> 20.97850 -3787.33875 2122.07336 22.61595 2469.06641 DYNA INTERN> 674.88024 921.17251 0.00000 398.41182 279.54806 DYNA EXTERN> -1876.30436 -3738.59652 0.00000 -2533.82295 0.00000 DYNA PRESS> 0.00000 -1646.04427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754300 UPDECI: Nonbond update at step 754320 UPDECI: Nonbond update at step 754340 UPDECI: Nonbond update at step 754360 UPDECI: Nonbond update at step 754380 DYNA> 754400 1508.80000 -3806.46772 2067.39510 -5873.86282 303.00292 DYNA PROP> 21.25492 -3786.95651 2127.77846 19.51121 1623.62914 DYNA INTERN> 652.94172 954.02174 0.00000 354.59153 295.70985 DYNA EXTERN> -1870.91982 -3740.38961 0.00000 -2519.81823 0.00000 DYNA PRESS> 0.00000 -1082.41943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 754400 1508.80000 -3806.46772 2067.39510 -5873.86282 303.00292 DYNA PROP> 21.25492 -3786.49682 2127.77846 19.97090 1623.62914 DYNA INTERN> 652.94172 954.02174 0.00000 354.59153 295.70985 DYNA EXTERN> -1870.91982 -3740.38961 0.00000 -2519.81823 0.00000 DYNA PRESS> 0.00000 -1082.41943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754400 UPDECI: Nonbond update at step 754420 UPDECI: Nonbond update at step 754440 UPDECI: Nonbond update at step 754460 UPDECI: Nonbond update at step 754480 DYNA> 754500 1509.00000 -3806.65434 2029.11317 -5835.76751 297.39222 DYNA PROP> 21.85585 -3786.89236 2089.72012 19.76198 1653.25959 DYNA INTERN> 685.53920 969.46287 0.00000 376.86161 299.89594 DYNA EXTERN> -1895.36380 -3755.61649 0.00000 -2516.54684 0.00000 DYNA PRESS> 0.00000 -1102.17306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754500 UPDECI: Nonbond update at step 754520 UPDECI: Nonbond update at step 754540 UPDECI: Nonbond update at step 754560 UPDECI: Nonbond update at step 754580 DYNA> 754600 1509.20000 -3806.59656 2083.16665 -5889.76321 305.31444 DYNA PROP> 21.63045 -3785.70362 2142.68868 20.89294 1624.07780 DYNA INTERN> 702.42028 911.58101 0.00000 360.32542 314.06259 DYNA EXTERN> -1879.43203 -3771.90119 0.00000 -2526.81929 0.00000 DYNA PRESS> 0.00000 -1082.71854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 754600 1509.20000 -3806.59656 2083.16665 -5889.76321 305.31444 DYNA PROP> 21.63045 -3779.86731 2142.68868 26.72925 1624.07780 DYNA INTERN> 702.42028 911.58101 0.00000 360.32542 314.06259 DYNA EXTERN> -1879.43203 -3771.90119 0.00000 -2526.81929 0.00000 DYNA PRESS> 0.00000 -1082.71854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754600 UPDECI: Nonbond update at step 754620 UPDECI: Nonbond update at step 754640 UPDECI: Nonbond update at step 754660 UPDECI: Nonbond update at step 754680 DYNA> 754700 1509.40000 -3804.54055 2041.60393 -5846.14448 299.22290 DYNA PROP> 21.85491 -3785.92762 2102.86791 18.61293 2744.92166 DYNA INTERN> 723.66986 930.23884 0.00000 367.82647 307.72498 DYNA EXTERN> -1904.50817 -3734.73710 0.00000 -2536.35935 0.00000 DYNA PRESS> 0.00000 -1829.94777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754700 UPDECI: Nonbond update at step 754720 UPDECI: Nonbond update at step 754740 UPDECI: Nonbond update at step 754760 UPDECI: Nonbond update at step 754780 DYNA> 754800 1509.60000 -3807.06983 2035.20168 -5842.27151 298.28457 DYNA PROP> 21.11298 -3785.82792 2094.31703 21.24190 1337.95402 DYNA INTERN> 631.20768 980.96949 0.00000 375.88295 308.71957 DYNA EXTERN> -1875.56542 -3731.10724 0.00000 -2532.37854 0.00000 DYNA PRESS> 0.00000 -891.96935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 754800 1509.60000 -3807.06983 2035.20168 -5842.27151 298.28457 DYNA PROP> 21.11298 -3787.75130 2094.31703 19.31853 1337.95402 DYNA INTERN> 631.20768 980.96949 0.00000 375.88295 308.71957 DYNA EXTERN> -1875.56542 -3731.10724 0.00000 -2532.37854 0.00000 DYNA PRESS> 0.00000 -891.96935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754800 UPDECI: Nonbond update at step 754820 UPDECI: Nonbond update at step 754840 UPDECI: Nonbond update at step 754860 UPDECI: Nonbond update at step 754880 DYNA> 754900 1509.80000 -3807.65378 2042.47494 -5850.12872 299.35056 DYNA PROP> 21.39607 -3785.70527 2100.97970 21.94851 2687.69518 DYNA INTERN> 658.60050 943.74735 0.00000 378.70131 286.41266 DYNA EXTERN> -1869.10546 -3724.66104 0.00000 -2523.82405 0.00000 DYNA PRESS> 0.00000 -1791.79678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 754900 UPDECI: Nonbond update at step 754920 UPDECI: Nonbond update at step 754940 UPDECI: Nonbond update at step 754960 UPDECI: Nonbond update at step 754980 DYNA> 755000 1510.00000 -3807.58838 2062.00104 -5869.58942 302.21236 DYNA PROP> 21.04244 -3785.79800 2119.57081 21.79038 1672.36143 DYNA INTERN> 647.27544 1001.34769 0.00000 361.57274 313.12652 DYNA EXTERN> -1917.76110 -3753.76272 0.00000 -2521.38800 0.00000 DYNA PRESS> 0.00000 -1114.90762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1510.00000 -3806.74463 2037.78472 -5844.52935 298.66315 AVER PROP> 21.49700 -3786.77182 2097.70380 19.97281 2091.03675 AVER INTERN> 680.11349 942.43180 0.00000 376.06974 298.13207 AVER EXTERN> -1866.21336 -3746.85576 0.00000 -2528.20732 0.00000 AVER PRESS> 0.00000 -1394.02450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1510.00000 1.46233 23.74934 24.48702 3.48077 FLUC PROP> 0.24227 0.90595 23.03809 1.30774 752.12096 FLUC INTERN> 17.99567 20.48575 0.00000 12.87521 12.49019 FLUC EXTERN> 20.83991 16.58709 0.00000 7.65030 0.00000 FLUC PRESS> 0.00000 501.41397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.82895937E-03 2.82895937E-03 E AT STEP 0 : -3788.1877 -3788.1877 CORR. COEFFICIENT : 0.90143080 0.90143080 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 755000 1510.00000 -3807.58838 2062.00104 -5869.58942 302.21236 DYNA PROP> 21.04244 -3792.74629 2119.57081 14.84210 1672.36143 DYNA INTERN> 647.27544 1001.34769 0.00000 361.57274 313.12652 DYNA EXTERN> -1917.76110 -3753.76272 0.00000 -2521.38800 0.00000 DYNA PRESS> 0.00000 -1114.90762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755000 UPDECI: Nonbond update at step 755020 UPDECI: Nonbond update at step 755040 UPDECI: Nonbond update at step 755060 UPDECI: Nonbond update at step 755080 DYNA> 755100 1510.20000 -3805.13591 2049.50071 -5854.63662 300.38027 DYNA PROP> 21.51976 -3785.28767 2108.99942 19.84824 1588.57224 DYNA INTERN> 670.32427 941.00196 0.00000 389.36691 291.68651 DYNA EXTERN> -1894.76095 -3733.52406 0.00000 -2518.73127 0.00000 DYNA PRESS> 0.00000 -1059.04816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755100 UPDECI: Nonbond update at step 755120 UPDECI: Nonbond update at step 755140 UPDECI: Nonbond update at step 755160 UPDECI: Nonbond update at step 755180 DYNA> 755200 1510.40000 -3807.30117 2068.83984 -5876.14101 303.21467 DYNA PROP> 20.96727 -3784.99455 2126.16052 22.30662 1147.99111 DYNA INTERN> 658.85436 917.70531 0.00000 387.01341 293.50848 DYNA EXTERN> -1889.13456 -3727.03382 0.00000 -2517.05420 0.00000 DYNA PRESS> 0.00000 -765.32740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 755200 1510.40000 -3807.30117 2068.83984 -5876.14101 303.21467 DYNA PROP> 20.96727 -3791.11095 2126.16052 16.19022 1147.99111 DYNA INTERN> 658.85436 917.70531 0.00000 387.01341 293.50848 DYNA EXTERN> -1889.13456 -3727.03382 0.00000 -2517.05420 0.00000 DYNA PRESS> 0.00000 -765.32740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755200 UPDECI: Nonbond update at step 755220 UPDECI: Nonbond update at step 755240 UPDECI: Nonbond update at step 755260 UPDECI: Nonbond update at step 755280 DYNA> 755300 1510.60000 -3804.67004 2028.00347 -5832.67351 297.22958 DYNA PROP> 21.83626 -3786.11440 2089.38346 18.55564 3400.95845 DYNA INTERN> 720.10190 950.86361 0.00000 371.78334 297.59692 DYNA EXTERN> -1893.65483 -3749.31147 0.00000 -2530.05297 0.00000 DYNA PRESS> 0.00000 -2267.30563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755300 UPDECI: Nonbond update at step 755320 UPDECI: Nonbond update at step 755340 UPDECI: Nonbond update at step 755360 UPDECI: Nonbond update at step 755380 DYNA> 755400 1510.80000 -3807.73997 2049.37468 -5857.11465 300.36180 DYNA PROP> 21.37467 -3786.22133 2108.46732 21.51864 3662.15143 DYNA INTERN> 707.91631 901.38482 0.00000 368.48854 303.57095 DYNA EXTERN> -1893.09225 -3712.87608 0.00000 -2532.50694 0.00000 DYNA PRESS> 0.00000 -2441.43429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 755400 1510.80000 -3807.73997 2049.37468 -5857.11465 300.36180 DYNA PROP> 21.37467 -3789.00166 2108.46732 18.73831 3662.15143 DYNA INTERN> 707.91631 901.38482 0.00000 368.48854 303.57095 DYNA EXTERN> -1893.09225 -3712.87608 0.00000 -2532.50694 0.00000 DYNA PRESS> 0.00000 -2441.43429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755400 UPDECI: Nonbond update at step 755420 UPDECI: Nonbond update at step 755440 UPDECI: Nonbond update at step 755460 UPDECI: Nonbond update at step 755480 DYNA> 755500 1511.00000 -3805.91526 2036.27586 -5842.19112 298.44201 DYNA PROP> 21.90158 -3787.56135 2097.79749 18.35391 1829.10160 DYNA INTERN> 669.16427 931.04153 0.00000 374.01340 327.12599 DYNA EXTERN> -1896.76295 -3694.18277 0.00000 -2552.59058 0.00000 DYNA PRESS> 0.00000 -1219.40107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755500 UPDECI: Nonbond update at step 755520 UPDECI: Nonbond update at step 755540 UPDECI: Nonbond update at step 755560 UPDECI: Nonbond update at step 755580 DYNA> 755600 1511.20000 -3807.56887 2035.27621 -5842.84507 298.29549 DYNA PROP> 21.55678 -3787.07743 2095.41199 20.49143 1551.73108 DYNA INTERN> 665.96716 965.38066 0.00000 379.36608 300.71084 DYNA EXTERN> -1840.20330 -3785.30252 0.00000 -2528.76399 0.00000 DYNA PRESS> 0.00000 -1034.48739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 755600 1511.20000 -3807.56887 2035.27621 -5842.84507 298.29549 DYNA PROP> 21.55678 -3785.55730 2095.41199 22.01157 1551.73108 DYNA INTERN> 665.96716 965.38066 0.00000 379.36608 300.71084 DYNA EXTERN> -1840.20330 -3785.30252 0.00000 -2528.76399 0.00000 DYNA PRESS> 0.00000 -1034.48739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755600 UPDECI: Nonbond update at step 755620 UPDECI: Nonbond update at step 755640 UPDECI: Nonbond update at step 755660 UPDECI: Nonbond update at step 755680 DYNA> 755700 1511.40000 -3807.93287 2050.64884 -5858.58171 300.54855 DYNA PROP> 21.26298 -3785.83797 2109.36361 22.09490 2429.37462 DYNA INTERN> 675.63930 941.01671 0.00000 375.68298 290.71589 DYNA EXTERN> -1845.61750 -3770.80065 0.00000 -2525.21843 0.00000 DYNA PRESS> 0.00000 -1619.58308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755700 UPDECI: Nonbond update at step 755720 UPDECI: Nonbond update at step 755740 UPDECI: Nonbond update at step 755760 UPDECI: Nonbond update at step 755780 DYNA> 755800 1511.60000 -3806.45704 2054.65299 -5861.11003 301.13541 DYNA PROP> 21.64471 -3785.99960 2114.56913 20.45744 2657.31172 DYNA INTERN> 669.74462 920.45597 0.00000 377.82637 321.58341 DYNA EXTERN> -1879.26831 -3747.79872 0.00000 -2523.65338 0.00000 DYNA PRESS> 0.00000 -1771.54114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 755800 1511.60000 -3806.45704 2054.65299 -5861.11003 301.13541 DYNA PROP> 21.64471 -3785.66223 2114.56913 20.79480 2657.31172 DYNA INTERN> 669.74462 920.45597 0.00000 377.82637 321.58341 DYNA EXTERN> -1879.26831 -3747.79872 0.00000 -2523.65338 0.00000 DYNA PRESS> 0.00000 -1771.54114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755800 UPDECI: Nonbond update at step 755820 UPDECI: Nonbond update at step 755840 UPDECI: Nonbond update at step 755860 UPDECI: Nonbond update at step 755880 DYNA> 755900 1511.80000 -3807.95510 2075.73066 -5883.68575 304.22461 DYNA PROP> 21.11741 -3785.42421 2134.05475 22.53089 2971.56699 DYNA INTERN> 658.36648 922.42806 0.00000 363.33820 300.06293 DYNA EXTERN> -1872.40272 -3738.27012 0.00000 -2517.20858 0.00000 DYNA PRESS> 0.00000 -1981.04466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 755900 UPDECI: Nonbond update at step 755920 UPDECI: Nonbond update at step 755940 UPDECI: Nonbond update at step 755960 UPDECI: Nonbond update at step 755980 DYNA> 756000 1512.00000 -3804.21555 2097.75161 -5901.96716 307.45206 DYNA PROP> 21.58113 -3784.85626 2158.67116 19.35928 1799.01047 DYNA INTERN> 672.46385 937.05191 0.00000 359.43072 300.48844 DYNA EXTERN> -1913.31322 -3739.81693 0.00000 -2518.27193 0.00000 DYNA PRESS> 0.00000 -1199.34031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1512.00000 -3805.97535 2041.91260 -5847.88795 299.26814 AVER PROP> 21.51769 -3785.92677 2102.05384 20.04859 2099.58942 AVER INTERN> 674.47803 944.55355 0.00000 378.35911 298.48365 AVER EXTERN> -1875.54517 -3743.95801 0.00000 -2524.25911 0.00000 AVER PRESS> 0.00000 -1399.72628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1512.00000 1.46459 26.03345 26.78727 3.81553 FLUC PROP> 0.25427 0.74035 25.26105 1.36430 718.63897 FLUC INTERN> 18.73971 22.10672 0.00000 13.94417 11.63826 FLUC EXTERN> 22.40226 23.06760 0.00000 10.11202 0.00000 FLUC PRESS> 0.00000 479.09265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.09458416E-04 -3.09458416E-04 E AT STEP 0 : -3785.7719 -3785.7719 CORR. COEFFICIENT : -0.12066287 -0.12066287 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 756000 1512.00000 -3804.21555 2097.75161 -5901.96716 307.45206 DYNA PROP> 21.58113 -3777.01752 2158.67116 27.19803 1799.01047 DYNA INTERN> 672.46385 937.05191 0.00000 359.43072 300.48844 DYNA EXTERN> -1913.31322 -3739.81693 0.00000 -2518.27193 0.00000 DYNA PRESS> 0.00000 -1199.34031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756000 UPDECI: Nonbond update at step 756020 UPDECI: Nonbond update at step 756040 UPDECI: Nonbond update at step 756060 UPDECI: Nonbond update at step 756080 DYNA> 756100 1512.20000 -3804.10568 2048.65807 -5852.76375 300.25677 DYNA PROP> 21.61843 -3784.74090 2109.79656 19.36478 3327.48872 DYNA INTERN> 693.00360 939.71738 0.00000 387.69659 292.52992 DYNA EXTERN> -1893.16679 -3752.67164 0.00000 -2519.87281 0.00000 DYNA PRESS> 0.00000 -2218.32582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756100 UPDECI: Nonbond update at step 756120 UPDECI: Nonbond update at step 756140 UPDECI: Nonbond update at step 756160 UPDECI: Nonbond update at step 756180 DYNA> 756200 1512.40000 -3803.98050 1944.99933 -5748.97983 285.06427 DYNA PROP> 21.85469 -3785.71452 2006.47129 18.26598 1484.88124 DYNA INTERN> 685.20998 963.81813 0.00000 373.52301 318.83380 DYNA EXTERN> -1862.02320 -3692.91345 0.00000 -2535.42810 0.00000 DYNA PRESS> 0.00000 -989.92082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 756200 1512.40000 -3803.98050 1944.99933 -5748.97983 285.06427 DYNA PROP> 21.85469 -3790.46671 2006.47129 13.51379 1484.88124 DYNA INTERN> 685.20998 963.81813 0.00000 373.52301 318.83380 DYNA EXTERN> -1862.02320 -3692.91345 0.00000 -2535.42810 0.00000 DYNA PRESS> 0.00000 -989.92082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756200 UPDECI: Nonbond update at step 756220 UPDECI: Nonbond update at step 756240 UPDECI: Nonbond update at step 756260 UPDECI: Nonbond update at step 756280 DYNA> 756300 1512.60000 -3803.65326 2038.47097 -5842.12424 298.76373 DYNA PROP> 21.85902 -3785.29740 2100.11951 18.35586 624.97005 DYNA INTERN> 687.29381 918.40646 0.00000 363.19262 313.48796 DYNA EXTERN> -1845.39940 -3760.52490 0.00000 -2518.58078 0.00000 DYNA PRESS> 0.00000 -416.64670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756300 UPDECI: Nonbond update at step 756320 UPDECI: Nonbond update at step 756340 UPDECI: Nonbond update at step 756360 UPDECI: Nonbond update at step 756380 DYNA> 756400 1512.80000 -3806.71882 2062.01926 -5868.73809 302.21503 DYNA PROP> 21.01899 -3784.26758 2119.37055 22.45125 1527.95674 DYNA INTERN> 688.47209 882.19726 0.00000 382.18705 304.13396 DYNA EXTERN> -1867.54044 -3745.54088 0.00000 -2512.64712 0.00000 DYNA PRESS> 0.00000 -1018.63783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 756400 1512.80000 -3806.71882 2062.01926 -5868.73809 302.21503 DYNA PROP> 21.01899 -3787.94783 2119.37055 18.77100 1527.95674 DYNA INTERN> 688.47209 882.19726 0.00000 382.18705 304.13396 DYNA EXTERN> -1867.54044 -3745.54088 0.00000 -2512.64712 0.00000 DYNA PRESS> 0.00000 -1018.63783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756400 UPDECI: Nonbond update at step 756420 UPDECI: Nonbond update at step 756440 UPDECI: Nonbond update at step 756460 UPDECI: Nonbond update at step 756480 DYNA> 756500 1513.00000 -3805.49694 2069.70565 -5875.20260 303.34156 DYNA PROP> 21.32667 -3785.25498 2129.34286 20.24197 2020.14670 DYNA INTERN> 658.16023 938.98465 0.00000 346.28517 314.37709 DYNA EXTERN> -1854.07091 -3762.18962 0.00000 -2516.74919 0.00000 DYNA PRESS> 0.00000 -1346.76447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756500 UPDECI: Nonbond update at step 756520 UPDECI: Nonbond update at step 756540 UPDECI: Nonbond update at step 756560 UPDECI: Nonbond update at step 756580 DYNA> 756600 1513.20000 -3806.00465 2046.74466 -5852.74931 299.97634 DYNA PROP> 21.21339 -3783.98248 2105.08048 22.02218 1835.45813 DYNA INTERN> 670.34760 919.50204 0.00000 407.07172 299.82815 DYNA EXTERN> -1856.62133 -3780.29965 0.00000 -2512.57783 0.00000 DYNA PRESS> 0.00000 -1223.63875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 756600 1513.20000 -3806.00465 2046.74466 -5852.74931 299.97634 DYNA PROP> 21.21339 -3782.90424 2105.08048 23.10041 1835.45813 DYNA INTERN> 670.34760 919.50204 0.00000 407.07172 299.82815 DYNA EXTERN> -1856.62133 -3780.29965 0.00000 -2512.57783 0.00000 DYNA PRESS> 0.00000 -1223.63875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756600 UPDECI: Nonbond update at step 756620 UPDECI: Nonbond update at step 756640 UPDECI: Nonbond update at step 756660 UPDECI: Nonbond update at step 756680 DYNA> 756700 1513.40000 -3803.85652 2023.72399 -5827.58051 296.60237 DYNA PROP> 21.55922 -3783.51912 2083.29261 20.33740 2511.15075 DYNA INTERN> 701.04595 936.32369 0.00000 379.85910 293.27580 DYNA EXTERN> -1897.72320 -3719.75917 0.00000 -2520.60269 0.00000 DYNA PRESS> 0.00000 -1674.10050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756700 UPDECI: Nonbond update at step 756720 UPDECI: Nonbond update at step 756740 UPDECI: Nonbond update at step 756760 UPDECI: Nonbond update at step 756780 DYNA> 756800 1513.60000 -3803.40177 2054.67795 -5858.07971 301.13906 DYNA PROP> 21.56237 -3783.55565 2114.86230 19.84612 532.69867 DYNA INTERN> 678.82758 937.34026 0.00000 369.04221 298.35539 DYNA EXTERN> -1884.56589 -3741.38923 0.00000 -2515.69002 0.00000 DYNA PRESS> 0.00000 -355.13245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 756800 1513.60000 -3803.40177 2054.67795 -5858.07971 301.13906 DYNA PROP> 21.56237 -3792.29609 2114.86230 11.10567 532.69867 DYNA INTERN> 678.82758 937.34026 0.00000 369.04221 298.35539 DYNA EXTERN> -1884.56589 -3741.38923 0.00000 -2515.69002 0.00000 DYNA PRESS> 0.00000 -355.13245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756800 UPDECI: Nonbond update at step 756820 UPDECI: Nonbond update at step 756840 UPDECI: Nonbond update at step 756860 UPDECI: Nonbond update at step 756880 DYNA> 756900 1513.80000 -3800.31244 2023.25166 -5823.56410 296.53314 DYNA PROP> 22.00203 -3782.81368 2085.73673 17.49876 1510.33116 DYNA INTERN> 681.73014 974.03966 0.00000 372.16342 304.19057 DYNA EXTERN> -1902.46329 -3733.80422 0.00000 -2519.42037 0.00000 DYNA PRESS> 0.00000 -1006.88744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 756900 UPDECI: Nonbond update at step 756920 UPDECI: Nonbond update at step 756940 UPDECI: Nonbond update at step 756960 UPDECI: Nonbond update at step 756980 DYNA> 757000 1514.00000 -3804.49815 2069.02115 -5873.51930 303.24124 DYNA PROP> 21.35609 -3782.81145 2127.45035 21.68670 2140.18531 DYNA INTERN> 661.01367 947.25700 0.00000 361.62630 297.03891 DYNA EXTERN> -1903.65479 -3715.01753 0.00000 -2521.78286 0.00000 DYNA PRESS> 0.00000 -1426.79021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1514.00000 -3804.21026 2039.43622 -5843.64648 298.90520 AVER PROP> 21.54557 -3784.19805 2099.46960 20.01221 2079.10423 AVER INTERN> 682.57451 937.75220 0.00000 375.88818 301.31265 AVER EXTERN> -1883.94897 -3737.07434 0.00000 -2520.15070 0.00000 AVER PRESS> 0.00000 -1386.06948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1514.00000 1.59169 27.44150 28.30927 4.02190 FLUC PROP> 0.25154 0.96944 26.64199 1.39438 752.14491 FLUC INTERN> 19.17707 20.44055 0.00000 14.29927 11.31458 FLUC EXTERN> 22.09474 24.72592 0.00000 6.44055 0.00000 FLUC PRESS> 0.00000 501.42994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.81902064E-03 2.81902064E-03 E AT STEP 0 : -3785.6090 -3785.6090 CORR. COEFFICIENT : 0.83943251 0.83943251 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 757000 1514.00000 -3804.49815 2069.02115 -5873.51930 303.24124 DYNA PROP> 21.35609 -3777.64595 2127.45035 26.85219 2140.18531 DYNA INTERN> 661.01367 947.25700 0.00000 361.62630 297.03891 DYNA EXTERN> -1903.65479 -3715.01753 0.00000 -2521.78286 0.00000 DYNA PRESS> 0.00000 -1426.79021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757000 UPDECI: Nonbond update at step 757020 UPDECI: Nonbond update at step 757040 UPDECI: Nonbond update at step 757060 UPDECI: Nonbond update at step 757080 DYNA> 757100 1514.20000 -3804.78076 2074.50773 -5879.28849 304.04537 DYNA PROP> 21.25118 -3784.35933 2133.11328 20.42143 2334.93900 DYNA INTERN> 666.61069 931.50151 0.00000 370.83874 304.30867 DYNA EXTERN> -1886.70986 -3749.93886 0.00000 -2515.89937 0.00000 DYNA PRESS> 0.00000 -1556.62600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757100 UPDECI: Nonbond update at step 757120 UPDECI: Nonbond update at step 757140 UPDECI: Nonbond update at step 757160 UPDECI: Nonbond update at step 757180 DYNA> 757200 1514.40000 -3802.34275 2031.91335 -5834.25610 297.80262 DYNA PROP> 21.86575 -3784.62593 2093.14381 17.71682 2209.85693 DYNA INTERN> 690.71071 957.80872 0.00000 354.48060 300.56912 DYNA EXTERN> -1898.38784 -3715.56451 0.00000 -2523.87289 0.00000 DYNA PRESS> 0.00000 -1473.23795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 757200 1514.40000 -3802.34275 2031.91335 -5834.25610 297.80262 DYNA PROP> 21.86575 -3788.33114 2093.14381 14.01161 2209.85693 DYNA INTERN> 690.71071 957.80872 0.00000 354.48060 300.56912 DYNA EXTERN> -1898.38784 -3715.56451 0.00000 -2523.87289 0.00000 DYNA PRESS> 0.00000 -1473.23795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757200 UPDECI: Nonbond update at step 757220 UPDECI: Nonbond update at step 757240 UPDECI: Nonbond update at step 757260 UPDECI: Nonbond update at step 757280 DYNA> 757300 1514.60000 -3804.63593 2076.82614 -5881.46207 304.38516 DYNA PROP> 21.30692 -3783.83173 2135.20683 20.80420 1574.07327 DYNA INTERN> 673.60847 913.11413 0.00000 379.90442 279.12275 DYNA EXTERN> -1844.80708 -3754.03042 0.00000 -2528.37433 0.00000 DYNA PRESS> 0.00000 -1049.38218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757300 UPDECI: Nonbond update at step 757320 UPDECI: Nonbond update at step 757340 UPDECI: Nonbond update at step 757360 UPDECI: Nonbond update at step 757380 DYNA> 757400 1514.80000 -3802.78716 2034.68729 -5837.47444 298.20918 DYNA PROP> 21.60487 -3783.32646 2094.43317 19.46069 2552.39771 DYNA INTERN> 689.83234 924.09570 0.00000 379.32839 291.43718 DYNA EXTERN> -1878.01560 -3707.54871 0.00000 -2536.60374 0.00000 DYNA PRESS> 0.00000 -1701.59847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 757400 1514.80000 -3802.78716 2034.68729 -5837.47444 298.20918 DYNA PROP> 21.60487 -3780.05623 2094.43317 22.73092 2552.39771 DYNA INTERN> 689.83234 924.09570 0.00000 379.32839 291.43718 DYNA EXTERN> -1878.01560 -3707.54871 0.00000 -2536.60374 0.00000 DYNA PRESS> 0.00000 -1701.59847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757400 UPDECI: Nonbond update at step 757420 UPDECI: Nonbond update at step 757440 UPDECI: Nonbond update at step 757460 UPDECI: Nonbond update at step 757480 DYNA> 757500 1515.00000 -3805.97426 2091.52194 -5897.49620 306.53902 DYNA PROP> 21.06114 -3783.27104 2148.60301 22.70322 4558.72446 DYNA INTERN> 678.72501 906.31043 0.00000 379.24123 302.41911 DYNA EXTERN> -1890.64088 -3751.17673 0.00000 -2522.37438 0.00000 DYNA PRESS> 0.00000 -3039.14964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757500 UPDECI: Nonbond update at step 757520 UPDECI: Nonbond update at step 757540 UPDECI: Nonbond update at step 757560 UPDECI: Nonbond update at step 757580 DYNA> 757600 1515.20000 -3802.83051 2076.98441 -5879.81492 304.40836 DYNA PROP> 21.46732 -3782.56912 2136.27171 20.26139 925.90138 DYNA INTERN> 677.26515 924.68628 0.00000 369.52814 291.31551 DYNA EXTERN> -1868.47658 -3757.15306 0.00000 -2516.98036 0.00000 DYNA PRESS> 0.00000 -617.26758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 757600 1515.20000 -3802.83051 2076.98441 -5879.81492 304.40836 DYNA PROP> 21.46732 -3788.19249 2136.27171 14.63802 925.90138 DYNA INTERN> 677.26515 924.68628 0.00000 369.52814 291.31551 DYNA EXTERN> -1868.47658 -3757.15306 0.00000 -2516.98036 0.00000 DYNA PRESS> 0.00000 -617.26758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757600 UPDECI: Nonbond update at step 757620 UPDECI: Nonbond update at step 757640 UPDECI: Nonbond update at step 757660 UPDECI: Nonbond update at step 757680 DYNA> 757700 1515.40000 -3802.48276 2007.87608 -5810.35884 294.27966 DYNA PROP> 21.75765 -3783.75327 2068.90395 18.72950 2126.69478 DYNA INTERN> 695.49749 958.07524 0.00000 386.49950 300.80654 DYNA EXTERN> -1882.11247 -3736.88735 0.00000 -2532.23779 0.00000 DYNA PRESS> 0.00000 -1417.79652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757700 UPDECI: Nonbond update at step 757720 UPDECI: Nonbond update at step 757740 UPDECI: Nonbond update at step 757760 UPDECI: Nonbond update at step 757780 DYNA> 757800 1515.60000 -3803.58324 2037.51563 -5841.09887 298.62371 DYNA PROP> 21.66524 -3783.69324 2097.64373 19.89000 1108.87937 DYNA INTERN> 689.56201 948.47987 0.00000 370.50535 306.32901 DYNA EXTERN> -1896.89576 -3727.60477 0.00000 -2531.47459 0.00000 DYNA PRESS> 0.00000 -739.25292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 757800 1515.60000 -3803.58324 2037.51563 -5841.09887 298.62371 DYNA PROP> 21.66524 -3785.05363 2097.64373 18.52961 1108.87937 DYNA INTERN> 689.56201 948.47987 0.00000 370.50535 306.32901 DYNA EXTERN> -1896.89576 -3727.60477 0.00000 -2531.47459 0.00000 DYNA PRESS> 0.00000 -739.25292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757800 UPDECI: Nonbond update at step 757820 UPDECI: Nonbond update at step 757840 UPDECI: Nonbond update at step 757860 UPDECI: Nonbond update at step 757880 DYNA> 757900 1515.80000 -3805.61129 2069.65147 -5875.26276 303.33362 DYNA PROP> 21.19467 -3784.34503 2128.54425 21.26626 2788.96965 DYNA INTERN> 660.05780 935.94843 0.00000 386.80654 286.64165 DYNA EXTERN> -1880.28322 -3733.02624 0.00000 -2531.40771 0.00000 DYNA PRESS> 0.00000 -1859.31310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 757900 UPDECI: Nonbond update at step 757920 UPDECI: Nonbond update at step 757940 UPDECI: Nonbond update at step 757960 UPDECI: Nonbond update at step 757980 DYNA> 758000 1516.00000 -3803.47793 2018.44133 -5821.91926 295.82813 DYNA PROP> 21.50804 -3783.88556 2079.28086 19.59237 2621.88201 DYNA INTERN> 711.46705 950.99265 0.00000 363.99643 296.94258 DYNA EXTERN> -1861.15298 -3759.50522 0.00000 -2524.65977 0.00000 DYNA PRESS> 0.00000 -1747.92134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1516.00000 -3803.65381 2039.08629 -5842.74010 298.85391 AVER PROP> 21.50894 -3783.73791 2098.83673 19.91590 2120.00906 AVER INTERN> 683.37067 939.93755 0.00000 373.84653 297.00964 AVER EXTERN> -1876.02062 -3734.86119 0.00000 -2526.02268 0.00000 AVER PRESS> 0.00000 -1413.33937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1516.00000 1.34647 27.32316 28.15111 4.00456 FLUC PROP> 0.25029 0.51319 26.58473 1.36453 780.49099 FLUC INTERN> 18.63229 19.70804 0.00000 10.89516 11.60352 FLUC EXTERN> 19.53228 20.86766 0.00000 7.17453 0.00000 FLUC PRESS> 0.00000 520.32733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.73532962E-05 -5.73532962E-05 E AT STEP 0 : -3783.7092 -3783.7092 CORR. COEFFICIENT : -3.22616084E-02 -3.22616084E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 758000 1516.00000 -3803.47793 2018.44133 -5821.91926 295.82813 DYNA PROP> 21.50804 -3775.13802 2079.28086 28.33991 2621.88201 DYNA INTERN> 711.46705 950.99265 0.00000 363.99643 296.94258 DYNA EXTERN> -1861.15298 -3759.50522 0.00000 -2524.65977 0.00000 DYNA PRESS> 0.00000 -1747.92134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758000 UPDECI: Nonbond update at step 758020 UPDECI: Nonbond update at step 758040 UPDECI: Nonbond update at step 758060 UPDECI: Nonbond update at step 758080 DYNA> 758100 1516.20000 -3803.25466 2047.24895 -5850.50360 300.05025 DYNA PROP> 21.52435 -3783.19356 2107.34861 20.06110 1591.32177 DYNA INTERN> 678.56066 937.38662 0.00000 396.68298 306.66513 DYNA EXTERN> -1896.17769 -3764.25784 0.00000 -2509.36346 0.00000 DYNA PRESS> 0.00000 -1060.88118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758100 UPDECI: Nonbond update at step 758120 UPDECI: Nonbond update at step 758140 UPDECI: Nonbond update at step 758160 UPDECI: Nonbond update at step 758180 DYNA> 758200 1516.40000 -3801.37230 2064.52659 -5865.89889 302.58251 DYNA PROP> 21.63617 -3781.64523 2125.43613 19.72708 1827.59945 DYNA INTERN> 668.73135 923.12202 0.00000 378.92251 293.48466 DYNA EXTERN> -1840.46795 -3785.08824 0.00000 -2504.60326 0.00000 DYNA PRESS> 0.00000 -1218.39963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 758200 1516.40000 -3801.37230 2064.52659 -5865.89889 302.58251 DYNA PROP> 21.63617 -3773.10186 2125.43613 28.27045 1827.59945 DYNA INTERN> 668.73135 923.12202 0.00000 378.92251 293.48466 DYNA EXTERN> -1840.46795 -3785.08824 0.00000 -2504.60326 0.00000 DYNA PRESS> 0.00000 -1218.39963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758200 UPDECI: Nonbond update at step 758220 UPDECI: Nonbond update at step 758240 UPDECI: Nonbond update at step 758260 UPDECI: Nonbond update at step 758280 DYNA> 758300 1516.60000 -3800.56496 2053.89223 -5854.45719 301.02391 DYNA PROP> 21.47781 -3781.30514 2114.16853 19.25982 1849.30798 DYNA INTERN> 666.71002 965.26202 0.00000 388.53399 282.68201 DYNA EXTERN> -1878.57882 -3771.07873 0.00000 -2507.98769 0.00000 DYNA PRESS> 0.00000 -1232.87199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758300 UPDECI: Nonbond update at step 758320 UPDECI: Nonbond update at step 758340 UPDECI: Nonbond update at step 758360 UPDECI: Nonbond update at step 758380 DYNA> 758400 1516.80000 -3801.16058 2011.88474 -5813.04533 294.86718 DYNA PROP> 21.66161 -3782.22569 2072.54160 18.93490 3429.96991 DYNA INTERN> 687.25944 956.79722 0.00000 387.88332 311.82902 DYNA EXTERN> -1879.57492 -3743.58548 0.00000 -2533.65392 0.00000 DYNA PRESS> 0.00000 -2286.64661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 758400 1516.80000 -3801.16058 2011.88474 -5813.04533 294.86718 DYNA PROP> 21.66161 -3781.16645 2072.54160 19.99413 3429.96991 DYNA INTERN> 687.25944 956.79722 0.00000 387.88332 311.82902 DYNA EXTERN> -1879.57492 -3743.58548 0.00000 -2533.65392 0.00000 DYNA PRESS> 0.00000 -2286.64661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758400 UPDECI: Nonbond update at step 758420 UPDECI: Nonbond update at step 758440 UPDECI: Nonbond update at step 758460 UPDECI: Nonbond update at step 758480 DYNA> 758500 1517.00000 -3802.03150 2051.65197 -5853.68347 300.69557 DYNA PROP> 21.45778 -3781.76655 2110.83404 20.26495 2889.11266 DYNA INTERN> 678.64503 919.47343 0.00000 400.16428 274.62058 DYNA EXTERN> -1846.95086 -3767.69431 0.00000 -2511.94161 0.00000 DYNA PRESS> 0.00000 -1926.07510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758500 UPDECI: Nonbond update at step 758520 UPDECI: Nonbond update at step 758540 UPDECI: Nonbond update at step 758560 UPDECI: Nonbond update at step 758580 DYNA> 758600 1517.20000 -3802.43522 2032.43260 -5834.86782 297.87873 DYNA PROP> 21.17045 -3781.62339 2091.01588 20.81183 2062.33817 DYNA INTERN> 635.86050 964.70696 0.00000 389.08433 327.11868 DYNA EXTERN> -1904.71292 -3736.25664 0.00000 -2510.66874 0.00000 DYNA PRESS> 0.00000 -1374.89211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 758600 1517.20000 -3802.43522 2032.43260 -5834.86782 297.87873 DYNA PROP> 21.17045 -3794.07126 2091.01588 8.36396 2062.33817 DYNA INTERN> 635.86050 964.70696 0.00000 389.08433 327.11868 DYNA EXTERN> -1904.71292 -3736.25664 0.00000 -2510.66874 0.00000 DYNA PRESS> 0.00000 -1374.89211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758600 UPDECI: Nonbond update at step 758620 UPDECI: Nonbond update at step 758640 UPDECI: Nonbond update at step 758660 UPDECI: Nonbond update at step 758680 DYNA> 758700 1517.40000 -3800.68963 2024.30842 -5824.99806 296.68803 DYNA PROP> 21.37335 -3781.41414 2083.95851 19.27549 878.42034 DYNA INTERN> 667.03645 938.41248 0.00000 378.51522 312.70152 DYNA EXTERN> -1871.82434 -3752.50258 0.00000 -2497.33681 0.00000 DYNA PRESS> 0.00000 -585.61356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758700 UPDECI: Nonbond update at step 758720 UPDECI: Nonbond update at step 758740 UPDECI: Nonbond update at step 758760 UPDECI: Nonbond update at step 758780 DYNA> 758800 1517.60000 -3801.84708 2074.22252 -5876.06960 304.00357 DYNA PROP> 20.99178 -3780.76300 2132.09650 21.08408 1332.09975 DYNA INTERN> 650.95470 945.17308 0.00000 390.65831 300.51047 DYNA EXTERN> -1897.18552 -3780.06248 0.00000 -2486.11815 0.00000 DYNA PRESS> 0.00000 -888.06650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 758800 1517.60000 -3801.84708 2074.22252 -5876.06960 304.00357 DYNA PROP> 20.99178 -3783.57622 2132.09650 18.27086 1332.09975 DYNA INTERN> 650.95470 945.17308 0.00000 390.65831 300.51047 DYNA EXTERN> -1897.18552 -3780.06248 0.00000 -2486.11815 0.00000 DYNA PRESS> 0.00000 -888.06650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758800 UPDECI: Nonbond update at step 758820 UPDECI: Nonbond update at step 758840 UPDECI: Nonbond update at step 758860 UPDECI: Nonbond update at step 758880 DYNA> 758900 1517.80000 -3800.54545 2055.12974 -5855.67518 301.20528 DYNA PROP> 21.25676 -3780.35265 2113.67013 20.19280 1854.55805 DYNA INTERN> 659.64611 959.89145 0.00000 392.10109 316.45190 DYNA EXTERN> -1896.72240 -3795.82306 0.00000 -2491.22027 0.00000 DYNA PRESS> 0.00000 -1236.37204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 758900 UPDECI: Nonbond update at step 758920 UPDECI: Nonbond update at step 758940 UPDECI: Nonbond update at step 758960 UPDECI: Nonbond update at step 758980 DYNA> 759000 1518.00000 -3801.63424 2077.94232 -5879.57656 304.54875 DYNA PROP> 21.19602 -3780.54299 2135.84297 21.09125 1519.36339 DYNA INTERN> 667.86868 952.30161 0.00000 377.34947 286.02079 DYNA EXTERN> -1884.07386 -3773.81686 0.00000 -2505.22639 0.00000 DYNA PRESS> 0.00000 -1012.90892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1518.00000 -3801.41841 2045.25038 -5846.66879 299.75733 AVER PROP> 21.42026 -3781.56826 2104.81028 19.85015 2076.87535 AVER INTERN> 675.94752 952.08789 0.00000 384.26815 301.16365 AVER EXTERN> -1893.59579 -3759.55706 0.00000 -2506.98315 0.00000 AVER PRESS> 0.00000 -1384.58357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1518.00000 1.47666 26.52190 27.11676 3.88712 FLUC PROP> 0.23570 0.89105 25.91140 1.21029 770.88311 FLUC INTERN> 18.19304 20.14703 0.00000 11.54575 11.32204 FLUC EXTERN> 21.62182 21.21967 0.00000 12.11731 0.00000 FLUC PRESS> 0.00000 513.92207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.54392936E-03 2.54392936E-03 E AT STEP 0 : -3782.8415 -3782.8415 CORR. COEFFICIENT : 0.82415745 0.82415745 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 759000 1518.00000 -3801.63424 2077.94232 -5879.57656 304.54875 DYNA PROP> 21.19602 -3784.80814 2135.84297 16.82610 1519.36339 DYNA INTERN> 667.86868 952.30161 0.00000 377.34947 286.02079 DYNA EXTERN> -1884.07386 -3773.81686 0.00000 -2505.22639 0.00000 DYNA PRESS> 0.00000 -1012.90892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759000 UPDECI: Nonbond update at step 759020 UPDECI: Nonbond update at step 759040 UPDECI: Nonbond update at step 759060 UPDECI: Nonbond update at step 759080 DYNA> 759100 1518.20000 -3799.23073 2036.26312 -5835.49385 298.44014 DYNA PROP> 21.51947 -3780.89209 2096.87832 18.33864 2685.74934 DYNA INTERN> 683.40442 946.10572 0.00000 389.58422 300.54974 DYNA EXTERN> -1916.88843 -3715.74469 0.00000 -2522.50483 0.00000 DYNA PRESS> 0.00000 -1790.49956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759100 UPDECI: Nonbond update at step 759120 UPDECI: Nonbond update at step 759140 UPDECI: Nonbond update at step 759160 UPDECI: Nonbond update at step 759180 DYNA> 759200 1518.40000 -3800.36537 2042.38464 -5842.75001 299.33732 DYNA PROP> 21.18767 -3781.02211 2101.10066 19.34327 1442.18072 DYNA INTERN> 675.82955 946.53846 0.00000 391.05029 288.38616 DYNA EXTERN> -1910.06475 -3720.62614 0.00000 -2513.86359 0.00000 DYNA PRESS> 0.00000 -961.45381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 759200 1518.40000 -3800.36537 2042.38464 -5842.75001 299.33732 DYNA PROP> 21.18767 -3784.34781 2101.10066 16.01756 1442.18072 DYNA INTERN> 675.82955 946.53846 0.00000 391.05029 288.38616 DYNA EXTERN> -1910.06475 -3720.62614 0.00000 -2513.86359 0.00000 DYNA PRESS> 0.00000 -961.45381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759200 UPDECI: Nonbond update at step 759220 UPDECI: Nonbond update at step 759240 UPDECI: Nonbond update at step 759260 UPDECI: Nonbond update at step 759280 DYNA> 759300 1518.60000 -3800.99671 2062.77198 -5863.76869 302.32535 DYNA PROP> 21.12001 -3781.33091 2120.60148 19.66580 1230.80634 DYNA INTERN> 668.91952 919.64050 0.00000 378.49938 303.34201 DYNA EXTERN> -1889.39698 -3709.67523 0.00000 -2535.09789 0.00000 DYNA PRESS> 0.00000 -820.53756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759300 UPDECI: Nonbond update at step 759320 UPDECI: Nonbond update at step 759340 UPDECI: Nonbond update at step 759360 UPDECI: Nonbond update at step 759380 DYNA> 759400 1518.80000 -3801.12772 2014.52679 -5815.65451 295.25440 DYNA PROP> 21.46560 -3782.14611 2073.64442 18.98161 2484.36005 DYNA INTERN> 673.20861 940.10380 0.00000 406.89355 291.54278 DYNA EXTERN> -1872.82258 -3712.36888 0.00000 -2542.21179 0.00000 DYNA PRESS> 0.00000 -1656.24004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 759400 1518.80000 -3801.12772 2014.52679 -5815.65451 295.25440 DYNA PROP> 21.46560 -3781.68424 2073.64442 19.44348 2484.36005 DYNA INTERN> 673.20861 940.10380 0.00000 406.89355 291.54278 DYNA EXTERN> -1872.82258 -3712.36888 0.00000 -2542.21179 0.00000 DYNA PRESS> 0.00000 -1656.24004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759400 UPDECI: Nonbond update at step 759420 UPDECI: Nonbond update at step 759440 UPDECI: Nonbond update at step 759460 UPDECI: Nonbond update at step 759480 DYNA> 759500 1519.00000 -3799.86466 2007.45007 -5807.31474 294.21722 DYNA PROP> 21.50817 -3782.00010 2067.69844 17.86457 2812.27182 DYNA INTERN> 679.91174 986.27823 0.00000 372.19565 288.66892 DYNA EXTERN> -1872.64713 -3726.83185 0.00000 -2534.89028 0.00000 DYNA PRESS> 0.00000 -1874.84788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759500 UPDECI: Nonbond update at step 759520 UPDECI: Nonbond update at step 759540 UPDECI: Nonbond update at step 759560 UPDECI: Nonbond update at step 759580 DYNA> 759600 1519.20000 -3801.17107 2054.19408 -5855.36514 301.06815 DYNA PROP> 21.31044 -3782.13253 2113.15870 19.03854 2811.96397 DYNA INTERN> 665.17940 946.38947 0.00000 373.71529 297.69303 DYNA EXTERN> -1883.90893 -3715.42230 0.00000 -2539.01111 0.00000 DYNA PRESS> 0.00000 -1874.64265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 759600 1519.20000 -3801.17107 2054.19408 -5855.36514 301.06815 DYNA PROP> 21.31044 -3784.94778 2113.15870 16.22329 2811.96397 DYNA INTERN> 665.17940 946.38947 0.00000 373.71529 297.69303 DYNA EXTERN> -1883.90893 -3715.42230 0.00000 -2539.01111 0.00000 DYNA PRESS> 0.00000 -1874.64265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759600 UPDECI: Nonbond update at step 759620 UPDECI: Nonbond update at step 759640 UPDECI: Nonbond update at step 759660 UPDECI: Nonbond update at step 759680 DYNA> 759700 1519.40000 -3801.75965 2052.37694 -5854.13659 300.80182 DYNA PROP> 21.35512 -3782.04561 2110.31219 19.71404 2009.65979 DYNA INTERN> 664.15315 950.39935 0.00000 360.35356 295.85960 DYNA EXTERN> -1859.67751 -3742.67815 0.00000 -2522.54658 0.00000 DYNA PRESS> 0.00000 -1339.77319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759700 UPDECI: Nonbond update at step 759720 UPDECI: Nonbond update at step 759740 UPDECI: Nonbond update at step 759760 UPDECI: Nonbond update at step 759780 DYNA> 759800 1519.60000 -3801.07964 2038.47786 -5839.55750 298.76474 DYNA PROP> 21.44200 -3782.44745 2098.08062 18.63218 2164.05992 DYNA INTERN> 688.29381 946.17343 0.00000 377.68715 289.61760 DYNA EXTERN> -1876.05588 -3744.63814 0.00000 -2520.63546 0.00000 DYNA PRESS> 0.00000 -1442.70661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 759800 1519.60000 -3801.07964 2038.47786 -5839.55750 298.76474 DYNA PROP> 21.44200 -3783.29676 2098.08062 17.78287 2164.05992 DYNA INTERN> 688.29381 946.17343 0.00000 377.68715 289.61760 DYNA EXTERN> -1876.05588 -3744.63814 0.00000 -2520.63546 0.00000 DYNA PRESS> 0.00000 -1442.70661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759800 UPDECI: Nonbond update at step 759820 UPDECI: Nonbond update at step 759840 UPDECI: Nonbond update at step 759860 UPDECI: Nonbond update at step 759880 DYNA> 759900 1519.80000 -3801.56444 2000.85399 -5802.41843 293.25048 DYNA PROP> 21.24095 -3781.86666 2059.52335 19.69778 3263.40211 DYNA INTERN> 677.31617 942.87169 0.00000 397.63357 313.70406 DYNA EXTERN> -1887.86090 -3727.56060 0.00000 -2518.52241 0.00000 DYNA PRESS> 0.00000 -2175.60141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 759900 UPDECI: Nonbond update at step 759920 UPDECI: Nonbond update at step 759940 UPDECI: Nonbond update at step 759960 UPDECI: Nonbond update at step 759980 DYNA> 760000 1520.00000 -3799.29435 1995.20931 -5794.50366 292.42318 DYNA PROP> 21.49916 -3780.96167 2055.23761 18.33267 2582.70647 DYNA INTERN> 691.19583 950.19825 0.00000 382.82534 313.87717 DYNA EXTERN> -1870.60292 -3757.54919 0.00000 -2504.44814 0.00000 DYNA PRESS> 0.00000 -1721.80431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1520.00000 -3801.12706 2035.67818 -5836.80524 298.35441 AVER PROP> 21.25848 -3781.56759 2094.36190 19.55948 2166.50249 AVER INTERN> 667.97023 945.52130 0.00000 379.87161 303.44612 AVER EXTERN> -1877.97067 -3731.32637 0.00000 -2524.31746 0.00000 AVER PRESS> 0.00000 -1444.33499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1520.00000 1.09879 23.39128 23.96590 3.42829 FLUC PROP> 0.19735 0.57740 22.80244 1.05885 785.09478 FLUC INTERN> 17.46139 20.29784 0.00000 14.16731 12.54918 FLUC EXTERN> 20.26230 20.96060 0.00000 10.64518 0.00000 FLUC PRESS> 0.00000 523.39652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.10019737E-03 -1.10019737E-03 E AT STEP 0 : -3781.0169 -3781.0169 CORR. COEFFICIENT : -0.55004839 -0.55004839 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 760000 1520.00000 -3799.29435 1995.20931 -5794.50366 292.42318 DYNA PROP> 21.49916 -3782.58048 2055.23761 16.71386 2582.70647 DYNA INTERN> 691.19583 950.19825 0.00000 382.82534 313.87717 DYNA EXTERN> -1870.60292 -3757.54919 0.00000 -2504.44814 0.00000 DYNA PRESS> 0.00000 -1721.80431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760000 UPDECI: Nonbond update at step 760020 UPDECI: Nonbond update at step 760040 UPDECI: Nonbond update at step 760060 UPDECI: Nonbond update at step 760080 DYNA> 760100 1520.20000 -3801.13685 1993.64032 -5794.77716 292.19323 DYNA PROP> 21.16304 -3781.05875 2052.23291 20.07810 829.54247 DYNA INTERN> 666.32205 942.11542 0.00000 379.42842 304.39683 DYNA EXTERN> -1838.02175 -3736.56041 0.00000 -2512.45773 0.00000 DYNA PRESS> 0.00000 -553.02832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760100 UPDECI: Nonbond update at step 760120 UPDECI: Nonbond update at step 760140 UPDECI: Nonbond update at step 760160 UPDECI: Nonbond update at step 760180 DYNA> 760200 1520.40000 -3800.81174 2015.29093 -5816.10266 295.36640 DYNA PROP> 21.39866 -3781.13602 2074.46621 19.67572 2440.04157 DYNA INTERN> 660.98675 960.80302 0.00000 374.66525 311.57103 DYNA EXTERN> -1887.11286 -3721.35495 0.00000 -2515.66091 0.00000 DYNA PRESS> 0.00000 -1626.69438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 760200 1520.40000 -3800.81174 2015.29093 -5816.10266 295.36640 DYNA PROP> 21.39866 -3788.77856 2074.46621 12.03318 2440.04157 DYNA INTERN> 660.98675 960.80302 0.00000 374.66525 311.57103 DYNA EXTERN> -1887.11286 -3721.35495 0.00000 -2515.66091 0.00000 DYNA PRESS> 0.00000 -1626.69438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760200 UPDECI: Nonbond update at step 760220 UPDECI: Nonbond update at step 760240 UPDECI: Nonbond update at step 760260 UPDECI: Nonbond update at step 760280 DYNA> 760300 1520.60000 -3798.90132 2064.10487 -5863.00619 302.52070 DYNA PROP> 21.65894 -3780.13574 2124.42331 18.76558 1872.50162 DYNA INTERN> 688.34470 934.51690 0.00000 365.94058 293.29772 DYNA EXTERN> -1879.18091 -3756.85768 0.00000 -2509.06749 0.00000 DYNA PRESS> 0.00000 -1248.33441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760300 UPDECI: Nonbond update at step 760320 UPDECI: Nonbond update at step 760340 UPDECI: Nonbond update at step 760360 UPDECI: Nonbond update at step 760380 DYNA> 760400 1520.80000 -3799.21767 2048.15989 -5847.37756 300.18376 DYNA PROP> 21.65977 -3780.18952 2108.53067 19.02815 662.04457 DYNA INTERN> 662.19478 951.25521 0.00000 374.43981 289.19762 DYNA EXTERN> -1879.14006 -3738.03835 0.00000 -2507.28658 0.00000 DYNA PRESS> 0.00000 -441.36305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 760400 1520.80000 -3799.21767 2048.15989 -5847.37756 300.18376 DYNA PROP> 21.65977 -3779.06370 2108.53067 20.15397 662.04457 DYNA INTERN> 662.19478 951.25521 0.00000 374.43981 289.19762 DYNA EXTERN> -1879.14006 -3738.03835 0.00000 -2507.28658 0.00000 DYNA PRESS> 0.00000 -441.36305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760400 UPDECI: Nonbond update at step 760420 UPDECI: Nonbond update at step 760440 UPDECI: Nonbond update at step 760460 UPDECI: Nonbond update at step 760480 DYNA> 760500 1521.00000 -3800.36893 2020.11562 -5820.48454 296.07352 DYNA PROP> 21.42265 -3779.89972 2079.14773 20.46920 2507.55041 DYNA INTERN> 685.92064 916.79922 0.00000 391.28865 305.90316 DYNA EXTERN> -1834.32222 -3771.08900 0.00000 -2514.98499 0.00000 DYNA PRESS> 0.00000 -1671.70028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760500 UPDECI: Nonbond update at step 760520 UPDECI: Nonbond update at step 760540 UPDECI: Nonbond update at step 760560 UPDECI: Nonbond update at step 760580 DYNA> 760600 1521.20000 -3799.87003 2009.95999 -5809.83002 294.58508 DYNA PROP> 21.22744 -3780.00092 2069.23561 19.86912 1473.29514 DYNA INTERN> 658.86500 958.30753 0.00000 384.67995 301.37451 DYNA EXTERN> -1860.12327 -3740.79680 0.00000 -2512.13694 0.00000 DYNA PRESS> 0.00000 -982.19676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 760600 1521.20000 -3799.87003 2009.95999 -5809.83002 294.58508 DYNA PROP> 21.22744 -3784.62933 2069.23561 15.24070 1473.29514 DYNA INTERN> 658.86500 958.30753 0.00000 384.67995 301.37451 DYNA EXTERN> -1860.12327 -3740.79680 0.00000 -2512.13694 0.00000 DYNA PRESS> 0.00000 -982.19676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760600 UPDECI: Nonbond update at step 760620 UPDECI: Nonbond update at step 760640 UPDECI: Nonbond update at step 760660 UPDECI: Nonbond update at step 760680 DYNA> 760700 1521.40000 -3800.07991 2038.61943 -5838.69935 298.78549 DYNA PROP> 21.29130 -3780.40061 2097.94834 19.67931 2890.59063 DYNA INTERN> 657.02999 959.21305 0.00000 378.85477 310.82675 DYNA EXTERN> -1886.60541 -3736.83008 0.00000 -2521.18842 0.00000 DYNA PRESS> 0.00000 -1927.06042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760700 UPDECI: Nonbond update at step 760720 UPDECI: Nonbond update at step 760740 UPDECI: Nonbond update at step 760760 UPDECI: Nonbond update at step 760780 DYNA> 760800 1521.60000 -3800.67725 2015.74128 -5816.41853 295.43240 DYNA PROP> 21.29415 -3780.57425 2074.64153 20.10300 1755.12764 DYNA INTERN> 658.89480 947.10371 0.00000 372.40196 306.17683 DYNA EXTERN> -1832.51586 -3762.14064 0.00000 -2506.33933 0.00000 DYNA PRESS> 0.00000 -1170.08509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 760800 1521.60000 -3800.67725 2015.74128 -5816.41853 295.43240 DYNA PROP> 21.29415 -3779.39272 2074.64153 21.28453 1755.12764 DYNA INTERN> 658.89480 947.10371 0.00000 372.40196 306.17683 DYNA EXTERN> -1832.51586 -3762.14064 0.00000 -2506.33933 0.00000 DYNA PRESS> 0.00000 -1170.08509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760800 UPDECI: Nonbond update at step 760820 UPDECI: Nonbond update at step 760840 UPDECI: Nonbond update at step 760860 UPDECI: Nonbond update at step 760880 DYNA> 760900 1521.80000 -3798.69893 2026.11756 -5824.81649 296.95318 DYNA PROP> 21.63337 -3780.29023 2086.59232 18.40870 1498.39788 DYNA INTERN> 657.25048 960.31416 0.00000 385.46877 323.57247 DYNA EXTERN> -1885.18989 -3747.66897 0.00000 -2518.56351 0.00000 DYNA PRESS> 0.00000 -998.93192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 760900 UPDECI: Nonbond update at step 760920 UPDECI: Nonbond update at step 760940 UPDECI: Nonbond update at step 760960 UPDECI: Nonbond update at step 760980 DYNA> 761000 1522.00000 -3798.17715 1999.29519 -5797.47234 293.02202 DYNA PROP> 21.70092 -3780.01557 2060.36073 18.16158 1841.59631 DYNA INTERN> 670.33789 980.77710 0.00000 394.23256 286.42186 DYNA EXTERN> -1885.16111 -3723.77925 0.00000 -2520.30139 0.00000 DYNA PRESS> 0.00000 -1227.73087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1522.00000 -3800.07790 2037.66738 -5837.74528 298.64595 AVER PROP> 21.35949 -3780.29915 2097.00251 19.77874 2024.99308 AVER INTERN> 668.99278 945.53357 0.00000 381.38961 299.57418 AVER EXTERN> -1881.87126 -3736.71149 0.00000 -2514.65267 0.00000 AVER PRESS> 0.00000 -1349.99538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1522.00000 1.20172 25.18296 25.90965 3.69088 FLUC PROP> 0.22418 0.51844 24.51126 1.21282 795.72221 FLUC INTERN> 17.75680 20.35753 0.00000 10.59286 11.18591 FLUC EXTERN> 21.37392 15.54308 0.00000 7.60440 0.00000 FLUC PRESS> 0.00000 530.48147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.41691551E-04 9.41691551E-04 E AT STEP 0 : -3780.7705 -3780.7705 CORR. COEFFICIENT : 0.52435087 0.52435087 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 761000 1522.00000 -3798.17715 1999.29519 -5797.47234 293.02202 DYNA PROP> 21.70092 -3777.85537 2060.36073 20.32178 1841.59631 DYNA INTERN> 670.33789 980.77710 0.00000 394.23256 286.42186 DYNA EXTERN> -1885.16111 -3723.77925 0.00000 -2520.30139 0.00000 DYNA PRESS> 0.00000 -1227.73087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761000 UPDECI: Nonbond update at step 761020 UPDECI: Nonbond update at step 761040 UPDECI: Nonbond update at step 761060 UPDECI: Nonbond update at step 761080 DYNA> 761100 1522.20000 -3801.21123 2057.48931 -5858.70054 301.55111 DYNA PROP> 21.13793 -3780.20776 2115.59496 21.00347 2280.53265 DYNA INTERN> 684.63764 924.32467 0.00000 370.11109 279.67489 DYNA EXTERN> -1846.85481 -3733.17080 0.00000 -2537.42323 0.00000 DYNA PRESS> 0.00000 -1520.35510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761100 UPDECI: Nonbond update at step 761120 UPDECI: Nonbond update at step 761140 UPDECI: Nonbond update at step 761160 UPDECI: Nonbond update at step 761180 DYNA> 761200 1522.40000 -3801.12477 2064.69257 -5865.81734 302.60683 DYNA PROP> 21.32239 -3780.92345 2124.16566 20.20132 1975.25497 DYNA INTERN> 658.95728 947.31031 0.00000 376.54701 294.16513 DYNA EXTERN> -1881.40274 -3717.19356 0.00000 -2544.20077 0.00000 DYNA PRESS> 0.00000 -1316.83665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 761200 1522.40000 -3801.12477 2064.69257 -5865.81734 302.60683 DYNA PROP> 21.32239 -3778.63629 2124.16566 22.48848 1975.25497 DYNA INTERN> 658.95728 947.31031 0.00000 376.54701 294.16513 DYNA EXTERN> -1881.40274 -3717.19356 0.00000 -2544.20077 0.00000 DYNA PRESS> 0.00000 -1316.83665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761200 UPDECI: Nonbond update at step 761220 UPDECI: Nonbond update at step 761240 UPDECI: Nonbond update at step 761260 UPDECI: Nonbond update at step 761280 DYNA> 761300 1522.60000 -3803.23034 2036.54737 -5839.77772 298.48180 DYNA PROP> 21.20563 -3782.36388 2095.05373 20.86646 2832.18480 DYNA INTERN> 665.72212 971.12458 0.00000 368.03399 277.10004 DYNA EXTERN> -1830.46500 -3729.13879 0.00000 -2562.15466 0.00000 DYNA PRESS> 0.00000 -1888.12320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761300 UPDECI: Nonbond update at step 761320 UPDECI: Nonbond update at step 761340 UPDECI: Nonbond update at step 761360 UPDECI: Nonbond update at step 761380 DYNA> 761400 1522.80000 -3804.01924 2059.65472 -5863.67397 301.86847 DYNA PROP> 21.15230 -3782.03809 2117.10323 21.98115 2203.37324 DYNA INTERN> 646.35605 954.78998 0.00000 372.17489 283.36027 DYNA EXTERN> -1867.63868 -3701.52966 0.00000 -2551.18681 0.00000 DYNA PRESS> 0.00000 -1468.91549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 761400 1522.80000 -3804.01924 2059.65472 -5863.67397 301.86847 DYNA PROP> 21.15230 -3786.54478 2117.10323 17.47446 2203.37324 DYNA INTERN> 646.35605 954.78998 0.00000 372.17489 283.36027 DYNA EXTERN> -1867.63868 -3701.52966 0.00000 -2551.18681 0.00000 DYNA PRESS> 0.00000 -1468.91549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761400 UPDECI: Nonbond update at step 761420 UPDECI: Nonbond update at step 761440 UPDECI: Nonbond update at step 761460 UPDECI: Nonbond update at step 761480 DYNA> 761500 1523.00000 -3799.21758 2011.31236 -5810.52994 294.78329 DYNA PROP> 21.96315 -3781.39972 2072.83393 17.81786 2261.23046 DYNA INTERN> 714.25166 925.37166 0.00000 375.44956 300.42344 DYNA EXTERN> -1871.34042 -3711.71910 0.00000 -2542.96673 0.00000 DYNA PRESS> 0.00000 -1507.48697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761500 UPDECI: Nonbond update at step 761520 UPDECI: Nonbond update at step 761540 UPDECI: Nonbond update at step 761560 UPDECI: Nonbond update at step 761580 DYNA> 761600 1523.20000 -3800.53483 2045.69010 -5846.22493 299.82178 DYNA PROP> 21.41876 -3780.38515 2105.22093 20.14968 2611.76781 DYNA INTERN> 692.46926 932.47322 0.00000 368.02137 299.86286 DYNA EXTERN> -1888.68891 -3703.31660 0.00000 -2547.04613 0.00000 DYNA PRESS> 0.00000 -1741.17854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 761600 1523.20000 -3800.53483 2045.69010 -5846.22493 299.82178 DYNA PROP> 21.41876 -3780.48259 2105.22093 20.05225 2611.76781 DYNA INTERN> 692.46926 932.47322 0.00000 368.02137 299.86286 DYNA EXTERN> -1888.68891 -3703.31660 0.00000 -2547.04613 0.00000 DYNA PRESS> 0.00000 -1741.17854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761600 UPDECI: Nonbond update at step 761620 UPDECI: Nonbond update at step 761640 UPDECI: Nonbond update at step 761660 UPDECI: Nonbond update at step 761680 DYNA> 761700 1523.40000 -3801.21793 2066.85370 -5868.07163 302.92357 DYNA PROP> 21.34049 -3780.17478 2125.18438 21.04315 2467.36411 DYNA INTERN> 660.95848 937.81326 0.00000 368.89635 273.55442 DYNA EXTERN> -1860.27528 -3716.72606 0.00000 -2532.29279 0.00000 DYNA PRESS> 0.00000 -1644.90940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761700 UPDECI: Nonbond update at step 761720 UPDECI: Nonbond update at step 761740 UPDECI: Nonbond update at step 761760 UPDECI: Nonbond update at step 761780 DYNA> 761800 1523.60000 -3798.22790 2031.28206 -5829.50996 297.71010 DYNA PROP> 21.55917 -3779.31837 2091.37042 18.90953 1034.06465 DYNA INTERN> 681.62585 966.01184 0.00000 380.38817 287.04958 DYNA EXTERN> -1881.68517 -3746.78865 0.00000 -2516.11157 0.00000 DYNA PRESS> 0.00000 -689.37643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 761800 1523.60000 -3798.22790 2031.28206 -5829.50996 297.71010 DYNA PROP> 21.55917 -3777.81915 2091.37042 20.40875 1034.06465 DYNA INTERN> 681.62585 966.01184 0.00000 380.38817 287.04958 DYNA EXTERN> -1881.68517 -3746.78865 0.00000 -2516.11157 0.00000 DYNA PRESS> 0.00000 -689.37643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761800 UPDECI: Nonbond update at step 761820 UPDECI: Nonbond update at step 761840 UPDECI: Nonbond update at step 761860 UPDECI: Nonbond update at step 761880 DYNA> 761900 1523.80000 -3800.05860 2056.71213 -5856.77073 301.43720 DYNA PROP> 21.07304 -3778.85949 2114.75801 21.19911 327.81073 DYNA INTERN> 653.38055 954.71356 0.00000 379.19403 288.79920 DYNA EXTERN> -1865.90897 -3752.90149 0.00000 -2514.04761 0.00000 DYNA PRESS> 0.00000 -218.54049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 761900 UPDECI: Nonbond update at step 761920 UPDECI: Nonbond update at step 761940 UPDECI: Nonbond update at step 761960 UPDECI: Nonbond update at step 761980 DYNA> 762000 1524.00000 -3798.51579 2048.18231 -5846.69810 300.18705 DYNA PROP> 21.30969 -3778.47613 2107.02410 20.03966 1942.36970 DYNA INTERN> 674.96857 945.08229 0.00000 352.99176 314.78365 DYNA EXTERN> -1902.70355 -3717.10149 0.00000 -2514.71935 0.00000 DYNA PRESS> 0.00000 -1294.91313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1524.00000 -3800.25701 2032.27836 -5832.53537 297.85612 AVER PROP> 21.42863 -3780.41328 2091.79921 19.84373 2122.53034 AVER INTERN> 674.04533 946.70703 0.00000 373.40022 296.03376 AVER EXTERN> -1859.81671 -3728.21084 0.00000 -2534.69415 0.00000 AVER PRESS> 0.00000 -1415.02023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1524.00000 1.54657 26.60157 27.11227 3.89880 FLUC PROP> 0.22290 1.08081 25.92593 1.18079 726.84256 FLUC INTERN> 18.10180 19.92282 0.00000 13.06854 11.34696 FLUC EXTERN> 21.87078 18.20423 0.00000 14.01037 0.00000 FLUC PRESS> 0.00000 484.56171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16439392E-03 2.16439392E-03 E AT STEP 0 : -3781.4966 -3781.4966 CORR. COEFFICIENT : 0.57809266 0.57809266 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 762000 1524.00000 -3798.51579 2048.18231 -5846.69810 300.18705 DYNA PROP> 21.30969 -3771.16720 2107.02410 27.34859 1942.36970 DYNA INTERN> 674.96857 945.08229 0.00000 352.99176 314.78365 DYNA EXTERN> -1902.70355 -3717.10149 0.00000 -2514.71935 0.00000 DYNA PRESS> 0.00000 -1294.91313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762000 UPDECI: Nonbond update at step 762020 UPDECI: Nonbond update at step 762040 UPDECI: Nonbond update at step 762060 UPDECI: Nonbond update at step 762080 DYNA> 762100 1524.20000 -3798.97521 2016.62740 -5815.60261 295.56228 DYNA PROP> 21.22066 -3778.44494 2075.40482 20.53026 1947.06724 DYNA INTERN> 665.38845 971.65555 0.00000 362.11215 310.58513 DYNA EXTERN> -1879.60545 -3743.24222 0.00000 -2502.49623 0.00000 DYNA PRESS> 0.00000 -1298.04483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762100 UPDECI: Nonbond update at step 762120 UPDECI: Nonbond update at step 762140 UPDECI: Nonbond update at step 762160 UPDECI: Nonbond update at step 762180 DYNA> 762200 1524.40000 -3796.91430 1988.62082 -5785.53511 291.45756 DYNA PROP> 21.68382 -3779.01780 2049.57233 17.89650 1765.70621 DYNA INTERN> 688.90624 978.07004 0.00000 394.15668 306.14424 DYNA EXTERN> -1916.96562 -3734.47391 0.00000 -2501.37278 0.00000 DYNA PRESS> 0.00000 -1177.13748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 762200 1524.40000 -3796.91430 1988.62082 -5785.53511 291.45756 DYNA PROP> 21.68382 -3777.72255 2049.57233 19.19175 1765.70621 DYNA INTERN> 688.90624 978.07004 0.00000 394.15668 306.14424 DYNA EXTERN> -1916.96562 -3734.47391 0.00000 -2501.37278 0.00000 DYNA PRESS> 0.00000 -1177.13748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762200 UPDECI: Nonbond update at step 762220 UPDECI: Nonbond update at step 762240 UPDECI: Nonbond update at step 762260 UPDECI: Nonbond update at step 762280 DYNA> 762300 1524.60000 -3797.92231 1999.41996 -5797.34227 293.04031 DYNA PROP> 21.64975 -3779.62014 2059.84000 18.30217 1718.76246 DYNA INTERN> 700.10817 894.09334 0.00000 399.62575 329.13700 DYNA EXTERN> -1877.84627 -3722.38787 0.00000 -2520.07240 0.00000 DYNA PRESS> 0.00000 -1145.84164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762300 UPDECI: Nonbond update at step 762320 UPDECI: Nonbond update at step 762340 UPDECI: Nonbond update at step 762360 UPDECI: Nonbond update at step 762380 DYNA> 762400 1524.80000 -3800.51142 2058.87309 -5859.38452 301.75392 DYNA PROP> 21.17999 -3779.73346 2116.76289 20.77796 2309.50124 DYNA INTERN> 652.16160 964.43444 0.00000 395.89496 291.90147 DYNA EXTERN> -1916.64290 -3732.22203 0.00000 -2514.91206 0.00000 DYNA PRESS> 0.00000 -1539.66750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 762400 1524.80000 -3800.51142 2058.87309 -5859.38452 301.75392 DYNA PROP> 21.17999 -3778.97143 2116.76289 21.53999 2309.50124 DYNA INTERN> 652.16160 964.43444 0.00000 395.89496 291.90147 DYNA EXTERN> -1916.64290 -3732.22203 0.00000 -2514.91206 0.00000 DYNA PRESS> 0.00000 -1539.66750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762400 UPDECI: Nonbond update at step 762420 UPDECI: Nonbond update at step 762440 UPDECI: Nonbond update at step 762460 UPDECI: Nonbond update at step 762480 DYNA> 762500 1525.00000 -3797.14433 2032.38462 -5829.52895 297.87169 DYNA PROP> 21.69721 -3778.98925 2093.41420 18.15508 1997.08523 DYNA INTERN> 692.95598 947.62955 0.00000 360.68070 319.80402 DYNA EXTERN> -1896.61450 -3730.28602 0.00000 -2523.69868 0.00000 DYNA PRESS> 0.00000 -1331.39015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762500 UPDECI: Nonbond update at step 762520 UPDECI: Nonbond update at step 762540 UPDECI: Nonbond update at step 762560 UPDECI: Nonbond update at step 762580 DYNA> 762600 1525.20000 -3799.23224 2042.42468 -5841.65692 299.34319 DYNA PROP> 21.20458 -3778.88743 2100.93358 20.34481 2445.76607 DYNA INTERN> 662.11760 954.36730 0.00000 383.52226 295.82213 DYNA EXTERN> -1876.22801 -3737.24844 0.00000 -2524.00976 0.00000 DYNA PRESS> 0.00000 -1630.51072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 762600 1525.20000 -3799.23224 2042.42468 -5841.65692 299.34319 DYNA PROP> 21.20458 -3782.81231 2100.93358 16.41993 2445.76607 DYNA INTERN> 662.11760 954.36730 0.00000 383.52226 295.82213 DYNA EXTERN> -1876.22801 -3737.24844 0.00000 -2524.00976 0.00000 DYNA PRESS> 0.00000 -1630.51072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762600 UPDECI: Nonbond update at step 762620 UPDECI: Nonbond update at step 762640 UPDECI: Nonbond update at step 762660 UPDECI: Nonbond update at step 762680 DYNA> 762700 1525.40000 -3797.20205 2040.35532 -5837.55737 299.03990 DYNA PROP> 21.70643 -3779.17974 2101.59138 18.02231 2567.30977 DYNA INTERN> 710.26811 928.47042 0.00000 388.97748 290.21139 DYNA EXTERN> -1882.36554 -3749.95267 0.00000 -2523.16655 0.00000 DYNA PRESS> 0.00000 -1711.53985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762700 UPDECI: Nonbond update at step 762720 UPDECI: Nonbond update at step 762740 UPDECI: Nonbond update at step 762760 UPDECI: Nonbond update at step 762780 DYNA> 762800 1525.60000 -3796.77277 1979.52446 -5776.29724 290.12437 DYNA PROP> 21.64193 -3778.73103 2040.19683 18.04174 2457.99520 DYNA INTERN> 689.00907 979.37552 0.00000 385.15492 311.57212 DYNA EXTERN> -1880.23389 -3757.34248 0.00000 -2503.83250 0.00000 DYNA PRESS> 0.00000 -1638.66347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 762800 1525.60000 -3796.77277 1979.52446 -5776.29724 290.12437 DYNA PROP> 21.64193 -3779.20183 2040.19683 17.57094 2457.99520 DYNA INTERN> 689.00907 979.37552 0.00000 385.15492 311.57212 DYNA EXTERN> -1880.23389 -3757.34248 0.00000 -2503.83250 0.00000 DYNA PRESS> 0.00000 -1638.66347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762800 UPDECI: Nonbond update at step 762820 UPDECI: Nonbond update at step 762840 UPDECI: Nonbond update at step 762860 UPDECI: Nonbond update at step 762880 DYNA> 762900 1525.80000 -3795.98535 1996.63006 -5792.61541 292.63141 DYNA PROP> 21.57320 -3777.99353 2057.00638 17.99182 1076.39921 DYNA INTERN> 690.64681 994.76793 0.00000 380.43767 284.94127 DYNA EXTERN> -1884.67626 -3757.55823 0.00000 -2501.17461 0.00000 DYNA PRESS> 0.00000 -717.59947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 762900 UPDECI: Nonbond update at step 762920 UPDECI: Nonbond update at step 762940 UPDECI: Nonbond update at step 762960 UPDECI: Nonbond update at step 762980 DYNA> 763000 1526.00000 -3799.20702 2038.09907 -5837.30609 298.70922 DYNA PROP> 21.16360 -3778.71400 2095.97028 20.49302 1524.61119 DYNA INTERN> 661.47083 965.66798 0.00000 386.21141 288.72610 DYNA EXTERN> -1886.91615 -3730.03263 0.00000 -2522.43364 0.00000 DYNA PRESS> 0.00000 -1016.40746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1526.00000 -3798.57274 2040.98941 -5839.56215 299.13284 AVER PROP> 21.37297 -3778.84365 2100.18726 19.72909 2085.36937 AVER INTERN> 676.03562 953.37524 0.00000 379.84899 300.60870 AVER EXTERN> -1892.53040 -3742.46064 0.00000 -2514.43966 0.00000 AVER PRESS> 0.00000 -1390.24625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1526.00000 1.21650 24.83153 25.58192 3.63937 FLUC PROP> 0.21524 0.55116 24.14971 1.18173 700.24337 FLUC INTERN> 18.25339 21.18327 0.00000 11.48169 11.46694 FLUC EXTERN> 16.56598 15.84892 0.00000 9.50302 0.00000 FLUC PRESS> 0.00000 466.82891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.05148885E-04 7.05148885E-04 E AT STEP 0 : -3779.1966 -3779.1966 CORR. COEFFICIENT : 0.36933064 0.36933064 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 763000 1526.00000 -3799.20702 2038.09907 -5837.30609 298.70922 DYNA PROP> 21.16360 -3784.41944 2095.97028 14.78758 1524.61119 DYNA INTERN> 661.47083 965.66798 0.00000 386.21141 288.72610 DYNA EXTERN> -1886.91615 -3730.03263 0.00000 -2522.43364 0.00000 DYNA PRESS> 0.00000 -1016.40746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763000 UPDECI: Nonbond update at step 763020 UPDECI: Nonbond update at step 763040 UPDECI: Nonbond update at step 763060 UPDECI: Nonbond update at step 763080 DYNA> 763100 1526.20000 -3798.41025 2021.87707 -5820.28732 296.33168 DYNA PROP> 21.20638 -3778.32250 2079.71082 20.08774 2055.84474 DYNA INTERN> 682.56502 973.03181 0.00000 374.16350 295.24760 DYNA EXTERN> -1869.32557 -3756.02987 0.00000 -2519.93982 0.00000 DYNA PRESS> 0.00000 -1370.56316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763100 UPDECI: Nonbond update at step 763120 UPDECI: Nonbond update at step 763140 UPDECI: Nonbond update at step 763160 UPDECI: Nonbond update at step 763180 DYNA> 763200 1526.40000 -3795.45779 2014.45906 -5809.91686 295.24448 DYNA PROP> 21.60544 -3777.58219 2074.80762 17.87561 1928.02123 DYNA INTERN> 683.87636 934.16672 0.00000 378.83388 307.35849 DYNA EXTERN> -1894.10300 -3695.17351 0.00000 -2524.87580 0.00000 DYNA PRESS> 0.00000 -1285.34748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 763200 1526.40000 -3795.45779 2014.45906 -5809.91686 295.24448 DYNA PROP> 21.60544 -3770.22557 2074.80762 25.23222 1928.02123 DYNA INTERN> 683.87636 934.16672 0.00000 378.83388 307.35849 DYNA EXTERN> -1894.10300 -3695.17351 0.00000 -2524.87580 0.00000 DYNA PRESS> 0.00000 -1285.34748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763200 UPDECI: Nonbond update at step 763220 UPDECI: Nonbond update at step 763240 UPDECI: Nonbond update at step 763260 UPDECI: Nonbond update at step 763280 DYNA> 763300 1526.60000 -3796.04571 2055.00572 -5851.05143 301.18710 DYNA PROP> 21.35728 -3776.85169 2114.69046 19.19401 1451.83781 DYNA INTERN> 679.87403 936.63014 0.00000 371.84976 290.64693 DYNA EXTERN> -1884.77905 -3742.64164 0.00000 -2502.63161 0.00000 DYNA PRESS> 0.00000 -967.89187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763300 UPDECI: Nonbond update at step 763320 UPDECI: Nonbond update at step 763340 UPDECI: Nonbond update at step 763360 UPDECI: Nonbond update at step 763380 DYNA> 763400 1526.80000 -3796.49267 2037.38123 -5833.87390 298.60401 DYNA PROP> 21.41985 -3777.25604 2097.38654 19.23663 2783.68904 DYNA INTERN> 672.62009 957.01081 0.00000 379.21379 313.06467 DYNA EXTERN> -1901.20224 -3743.85504 0.00000 -2510.72599 0.00000 DYNA PRESS> 0.00000 -1855.79269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 763400 1526.80000 -3796.49267 2037.38123 -5833.87390 298.60401 DYNA PROP> 21.41985 -3778.09443 2097.38654 18.39824 2783.68904 DYNA INTERN> 672.62009 957.01081 0.00000 379.21379 313.06467 DYNA EXTERN> -1901.20224 -3743.85504 0.00000 -2510.72599 0.00000 DYNA PRESS> 0.00000 -1855.79269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763400 UPDECI: Nonbond update at step 763420 UPDECI: Nonbond update at step 763440 UPDECI: Nonbond update at step 763460 UPDECI: Nonbond update at step 763480 DYNA> 763500 1527.00000 -3796.66192 2043.11699 -5839.77891 299.44466 DYNA PROP> 21.56507 -3776.90946 2102.77022 19.75247 2624.97332 DYNA INTERN> 694.23727 943.32775 0.00000 394.66608 288.26388 DYNA EXTERN> -1894.94624 -3759.34477 0.00000 -2505.98288 0.00000 DYNA PRESS> 0.00000 -1749.98221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763500 UPDECI: Nonbond update at step 763520 UPDECI: Nonbond update at step 763540 UPDECI: Nonbond update at step 763560 UPDECI: Nonbond update at step 763580 DYNA> 763600 1527.20000 -3798.48803 2105.27865 -5903.76668 308.55524 DYNA PROP> 21.01778 -3775.91517 2162.39877 22.57286 2074.57343 DYNA INTERN> 664.03765 901.04893 0.00000 386.78959 291.69844 DYNA EXTERN> -1897.63541 -3752.58196 0.00000 -2497.12391 0.00000 DYNA PRESS> 0.00000 -1383.04895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 763600 1527.20000 -3798.48803 2105.27865 -5903.76668 308.55524 DYNA PROP> 21.01778 -3774.19846 2162.39877 24.28957 2074.57343 DYNA INTERN> 664.03765 901.04893 0.00000 386.78959 291.69844 DYNA EXTERN> -1897.63541 -3752.58196 0.00000 -2497.12391 0.00000 DYNA PRESS> 0.00000 -1383.04895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763600 UPDECI: Nonbond update at step 763620 UPDECI: Nonbond update at step 763640 UPDECI: Nonbond update at step 763660 UPDECI: Nonbond update at step 763680 DYNA> 763700 1527.40000 -3796.14255 2074.69588 -5870.83843 304.07295 DYNA PROP> 21.25316 -3775.74013 2133.65637 20.40242 1182.45173 DYNA INTERN> 628.54080 978.70626 0.00000 368.79293 306.60658 DYNA EXTERN> -1912.94805 -3748.33082 0.00000 -2492.20612 0.00000 DYNA PRESS> 0.00000 -788.30115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763700 UPDECI: Nonbond update at step 763720 UPDECI: Nonbond update at step 763740 UPDECI: Nonbond update at step 763760 UPDECI: Nonbond update at step 763780 DYNA> 763800 1527.60000 -3796.04667 2030.70612 -5826.75279 297.62569 DYNA PROP> 21.37036 -3776.18324 2090.07205 19.86344 1846.46118 DYNA INTERN> 668.25539 925.76650 0.00000 400.46518 303.33511 DYNA EXTERN> -1864.38034 -3764.13730 0.00000 -2496.05734 0.00000 DYNA PRESS> 0.00000 -1230.97412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 763800 1527.60000 -3796.04667 2030.70612 -5826.75279 297.62569 DYNA PROP> 21.37036 -3772.33445 2090.07205 23.71222 1846.46118 DYNA INTERN> 668.25539 925.76650 0.00000 400.46518 303.33511 DYNA EXTERN> -1864.38034 -3764.13730 0.00000 -2496.05734 0.00000 DYNA PRESS> 0.00000 -1230.97412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763800 UPDECI: Nonbond update at step 763820 UPDECI: Nonbond update at step 763840 UPDECI: Nonbond update at step 763860 UPDECI: Nonbond update at step 763880 DYNA> 763900 1527.80000 -3794.91657 1990.51473 -5785.43131 291.73513 DYNA PROP> 21.62936 -3776.95790 2051.96594 17.95867 1901.20497 DYNA INTERN> 675.58963 985.79536 0.00000 385.94374 306.22634 DYNA EXTERN> -1907.65060 -3705.78783 0.00000 -2525.54795 0.00000 DYNA PRESS> 0.00000 -1267.46998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 763900 UPDECI: Nonbond update at step 763920 UPDECI: Nonbond update at step 763940 UPDECI: Nonbond update at step 763960 UPDECI: Nonbond update at step 763980 DYNA> 764000 1528.00000 -3797.21854 2053.56944 -5850.78798 300.97660 DYNA PROP> 21.50603 -3777.29580 2113.47021 19.92274 1718.92583 DYNA INTERN> 651.45659 931.50255 0.00000 366.44737 326.24375 DYNA EXTERN> -1882.52916 -3721.92632 0.00000 -2521.98275 0.00000 DYNA PRESS> 0.00000 -1145.95056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1528.00000 -3796.69136 2044.07238 -5840.76374 299.58468 AVER PROP> 21.36678 -3776.92999 2103.35198 19.76138 2069.88774 AVER INTERN> 673.87932 945.90563 0.00000 381.88631 302.79205 AVER EXTERN> -1896.26744 -3739.15264 0.00000 -2509.80698 0.00000 AVER PRESS> 0.00000 -1379.92516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1528.00000 1.31323 25.37586 26.01523 3.71915 FLUC PROP> 0.21295 0.87979 24.71270 1.13979 668.48245 FLUC INTERN> 17.43741 22.13122 0.00000 13.55344 12.64674 FLUC EXTERN> 20.13553 17.67078 0.00000 13.27846 0.00000 FLUC PRESS> 0.00000 445.65496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07667124E-03 2.07667124E-03 E AT STEP 0 : -3777.9694 -3777.9694 CORR. COEFFICIENT : 0.68139207 0.68139207 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 764000 1528.00000 -3797.21854 2053.56944 -5850.78798 300.97660 DYNA PROP> 21.50603 -3773.20663 2113.47021 24.01190 1718.92583 DYNA INTERN> 651.45659 931.50255 0.00000 366.44737 326.24375 DYNA EXTERN> -1882.52916 -3721.92632 0.00000 -2521.98275 0.00000 DYNA PRESS> 0.00000 -1145.95056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764000 UPDECI: Nonbond update at step 764020 UPDECI: Nonbond update at step 764040 UPDECI: Nonbond update at step 764060 UPDECI: Nonbond update at step 764080 DYNA> 764100 1528.20000 -3797.96278 2054.94569 -5852.90848 301.17831 DYNA PROP> 21.39142 -3777.45614 2114.03956 20.50665 3600.91920 DYNA INTERN> 679.20769 944.51440 0.00000 377.40502 300.67753 DYNA EXTERN> -1880.74333 -3750.23990 0.00000 -2523.72988 0.00000 DYNA PRESS> 0.00000 -2400.61280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764100 UPDECI: Nonbond update at step 764120 UPDECI: Nonbond update at step 764140 UPDECI: Nonbond update at step 764160 UPDECI: Nonbond update at step 764180 DYNA> 764200 1528.40000 -3796.56524 2047.20937 -5843.77461 300.04445 DYNA PROP> 21.58907 -3777.89223 2107.44025 18.67301 1504.48962 DYNA INTERN> 677.67481 938.63030 0.00000 354.79468 299.07980 DYNA EXTERN> -1887.58211 -3694.77990 0.00000 -2531.59218 0.00000 DYNA PRESS> 0.00000 -1002.99308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 764200 1528.40000 -3796.56524 2047.20937 -5843.77461 300.04445 DYNA PROP> 21.58907 -3778.22504 2107.44025 18.34019 1504.48962 DYNA INTERN> 677.67481 938.63030 0.00000 354.79468 299.07980 DYNA EXTERN> -1887.58211 -3694.77990 0.00000 -2531.59218 0.00000 DYNA PRESS> 0.00000 -1002.99308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764200 UPDECI: Nonbond update at step 764220 UPDECI: Nonbond update at step 764240 UPDECI: Nonbond update at step 764260 UPDECI: Nonbond update at step 764280 DYNA> 764300 1528.60000 -3798.98068 2068.68891 -5867.66958 303.19255 DYNA PROP> 21.38878 -3777.68738 2127.07529 21.29329 1831.57990 DYNA INTERN> 698.89250 881.53649 0.00000 357.84180 311.63524 DYNA EXTERN> -1850.00438 -3742.11825 0.00000 -2525.45298 0.00000 DYNA PRESS> 0.00000 -1221.05327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764300 UPDECI: Nonbond update at step 764320 UPDECI: Nonbond update at step 764340 UPDECI: Nonbond update at step 764360 UPDECI: Nonbond update at step 764380 DYNA> 764400 1528.80000 -3795.22099 1997.26459 -5792.48558 292.72441 DYNA PROP> 21.84396 -3777.35289 2058.60063 17.86810 2917.83241 DYNA INTERN> 691.63425 961.07502 0.00000 370.91035 311.90972 DYNA EXTERN> -1878.87352 -3730.80629 0.00000 -2518.33511 0.00000 DYNA PRESS> 0.00000 -1945.22161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 764400 1528.80000 -3795.22099 1997.26459 -5792.48558 292.72441 DYNA PROP> 21.84396 -3768.73025 2058.60063 26.49074 2917.83241 DYNA INTERN> 691.63425 961.07502 0.00000 370.91035 311.90972 DYNA EXTERN> -1878.87352 -3730.80629 0.00000 -2518.33511 0.00000 DYNA PRESS> 0.00000 -1945.22161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764400 UPDECI: Nonbond update at step 764420 UPDECI: Nonbond update at step 764440 UPDECI: Nonbond update at step 764460 UPDECI: Nonbond update at step 764480 DYNA> 764500 1529.00000 -3797.65508 2030.86786 -5828.52294 297.64939 DYNA PROP> 21.41515 -3777.48341 2090.18244 20.17168 1652.04219 DYNA INTERN> 676.59371 926.37279 0.00000 396.45248 316.78655 DYNA EXTERN> -1870.31504 -3744.77628 0.00000 -2529.63715 0.00000 DYNA PRESS> 0.00000 -1101.36146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764500 UPDECI: Nonbond update at step 764520 UPDECI: Nonbond update at step 764540 UPDECI: Nonbond update at step 764560 UPDECI: Nonbond update at step 764580 DYNA> 764600 1529.20000 -3799.09132 2074.53617 -5873.62749 304.04954 DYNA PROP> 21.47108 -3778.31379 2133.61058 20.77754 2505.06526 DYNA INTERN> 686.54183 914.42075 0.00000 402.61589 255.98702 DYNA EXTERN> -1868.80044 -3730.98667 0.00000 -2533.40589 0.00000 DYNA PRESS> 0.00000 -1670.04351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 764600 1529.20000 -3799.09132 2074.53617 -5873.62749 304.04954 DYNA PROP> 21.47108 -3780.99768 2133.61058 18.09364 2505.06526 DYNA INTERN> 686.54183 914.42075 0.00000 402.61589 255.98702 DYNA EXTERN> -1868.80044 -3730.98667 0.00000 -2533.40589 0.00000 DYNA PRESS> 0.00000 -1670.04351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764600 UPDECI: Nonbond update at step 764620 UPDECI: Nonbond update at step 764640 UPDECI: Nonbond update at step 764660 UPDECI: Nonbond update at step 764680 DYNA> 764700 1529.40000 -3799.07276 2046.94213 -5846.01489 300.00528 DYNA PROP> 21.32038 -3777.62244 2106.07358 21.45032 2913.31560 DYNA INTERN> 690.77503 961.18868 0.00000 371.18956 296.32864 DYNA EXTERN> -1885.57409 -3746.66720 0.00000 -2533.25551 0.00000 DYNA PRESS> 0.00000 -1942.21040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764700 UPDECI: Nonbond update at step 764720 UPDECI: Nonbond update at step 764740 UPDECI: Nonbond update at step 764760 UPDECI: Nonbond update at step 764780 DYNA> 764800 1529.60000 -3798.54226 2016.51575 -5815.05800 295.54591 DYNA PROP> 21.54171 -3778.51033 2076.69812 20.03193 3067.15065 DYNA INTERN> 685.32610 942.29286 0.00000 401.73043 316.86405 DYNA EXTERN> -1893.23414 -3713.36001 0.00000 -2554.67730 0.00000 DYNA PRESS> 0.00000 -2044.76710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 764800 1529.60000 -3798.54226 2016.51575 -5815.05800 295.54591 DYNA PROP> 21.54171 -3784.84528 2076.69812 13.69697 3067.15065 DYNA INTERN> 685.32610 942.29286 0.00000 401.73043 316.86405 DYNA EXTERN> -1893.23414 -3713.36001 0.00000 -2554.67730 0.00000 DYNA PRESS> 0.00000 -2044.76710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764800 UPDECI: Nonbond update at step 764820 UPDECI: Nonbond update at step 764840 UPDECI: Nonbond update at step 764860 UPDECI: Nonbond update at step 764880 DYNA> 764900 1529.80000 -3797.81193 2010.13379 -5807.94571 294.61055 DYNA PROP> 21.55435 -3777.54329 2070.48545 20.26864 1172.91376 DYNA INTERN> 673.89460 955.42498 0.00000 377.91810 301.49868 DYNA EXTERN> -1823.55523 -3756.59987 0.00000 -2536.52697 0.00000 DYNA PRESS> 0.00000 -781.94251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 764900 UPDECI: Nonbond update at step 764920 UPDECI: Nonbond update at step 764940 UPDECI: Nonbond update at step 764960 UPDECI: Nonbond update at step 764980 DYNA> 765000 1530.00000 -3797.16997 2038.19024 -5835.36021 298.72258 DYNA PROP> 21.35406 -3777.73460 2098.84451 19.43536 2572.66102 DYNA INTERN> 659.34636 964.70059 0.00000 384.64967 308.35745 DYNA EXTERN> -1881.07038 -3731.01446 0.00000 -2540.32945 0.00000 DYNA PRESS> 0.00000 -1715.10735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1530.00000 -3797.75824 2038.62301 -5836.38124 298.78601 AVER PROP> 21.51796 -3777.81094 2098.46855 19.94730 2157.58636 AVER INTERN> 678.05935 939.21424 0.00000 380.36852 305.57812 AVER EXTERN> -1873.90406 -3734.20194 0.00000 -2531.49547 0.00000 AVER PRESS> 0.00000 -1438.39091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1530.00000 1.18860 23.77902 24.41651 3.48512 FLUC PROP> 0.21775 0.40966 23.04734 1.19450 805.64208 FLUC INTERN> 17.97972 21.02930 0.00000 14.48215 12.58683 FLUC EXTERN> 19.37013 15.76418 0.00000 9.03766 0.00000 FLUC PRESS> 0.00000 537.09472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.63395725E-04 -8.63395725E-04 E AT STEP 0 : -3777.3788 -3777.3788 CORR. COEFFICIENT : -0.60841234 -0.60841234 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 765000 1530.00000 -3797.16997 2038.19024 -5835.36021 298.72258 DYNA PROP> 21.35406 -3775.75566 2098.84451 21.41431 2572.66102 DYNA INTERN> 659.34636 964.70059 0.00000 384.64967 308.35745 DYNA EXTERN> -1881.07038 -3731.01446 0.00000 -2540.32945 0.00000 DYNA PRESS> 0.00000 -1715.10735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765000 UPDECI: Nonbond update at step 765020 UPDECI: Nonbond update at step 765040 UPDECI: Nonbond update at step 765060 UPDECI: Nonbond update at step 765080 DYNA> 765100 1530.20000 -3797.02333 2043.50162 -5840.52495 299.50103 DYNA PROP> 21.45037 -3776.59253 2103.52984 20.43080 1115.87840 DYNA INTERN> 663.73385 965.04730 0.00000 361.23011 278.20428 DYNA EXTERN> -1847.10332 -3742.33476 0.00000 -2519.30241 0.00000 DYNA PRESS> 0.00000 -743.91893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765100 UPDECI: Nonbond update at step 765120 UPDECI: Nonbond update at step 765140 UPDECI: Nonbond update at step 765160 UPDECI: Nonbond update at step 765180 DYNA> 765200 1530.40000 -3795.25051 2022.95058 -5818.20109 296.48902 DYNA PROP> 21.82580 -3777.29040 2084.97575 17.96010 1718.70625 DYNA INTERN> 695.13710 952.24999 0.00000 395.30142 295.77248 DYNA EXTERN> -1875.76144 -3749.52006 0.00000 -2531.38057 0.00000 DYNA PRESS> 0.00000 -1145.80417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 765200 1530.40000 -3795.25051 2022.95058 -5818.20109 296.48902 DYNA PROP> 21.82580 -3768.32339 2084.97575 26.92711 1718.70625 DYNA INTERN> 695.13710 952.24999 0.00000 395.30142 295.77248 DYNA EXTERN> -1875.76144 -3749.52006 0.00000 -2531.38057 0.00000 DYNA PRESS> 0.00000 -1145.80417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765200 UPDECI: Nonbond update at step 765220 UPDECI: Nonbond update at step 765240 UPDECI: Nonbond update at step 765260 UPDECI: Nonbond update at step 765280 DYNA> 765300 1530.60000 -3796.63757 2058.01489 -5854.65245 301.62813 DYNA PROP> 21.68055 -3776.72515 2118.27259 19.91242 2258.47010 DYNA INTERN> 689.78569 936.93629 0.00000 392.77991 292.71541 DYNA EXTERN> -1887.44084 -3743.08282 0.00000 -2536.34611 0.00000 DYNA PRESS> 0.00000 -1505.64673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765300 UPDECI: Nonbond update at step 765320 UPDECI: Nonbond update at step 765340 UPDECI: Nonbond update at step 765360 UPDECI: Nonbond update at step 765380 DYNA> 765400 1530.80000 -3795.45247 2001.68199 -5797.13446 293.37184 DYNA PROP> 21.62065 -3775.91748 2062.12614 19.53499 2420.77674 DYNA INTERN> 660.24739 975.60924 0.00000 393.88592 312.34920 DYNA EXTERN> -1885.21089 -3729.04048 0.00000 -2524.97484 0.00000 DYNA PRESS> 0.00000 -1613.85116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 765400 1530.80000 -3795.45247 2001.68199 -5797.13446 293.37184 DYNA PROP> 21.62065 -3767.43594 2062.12614 28.01653 2420.77674 DYNA INTERN> 660.24739 975.60924 0.00000 393.88592 312.34920 DYNA EXTERN> -1885.21089 -3729.04048 0.00000 -2524.97484 0.00000 DYNA PRESS> 0.00000 -1613.85116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765400 UPDECI: Nonbond update at step 765420 UPDECI: Nonbond update at step 765440 UPDECI: Nonbond update at step 765460 UPDECI: Nonbond update at step 765480 DYNA> 765500 1531.00000 -3797.58449 2075.46980 -5873.05429 304.18637 DYNA PROP> 21.03255 -3775.57938 2133.66160 22.00511 1765.73232 DYNA INTERN> 629.74395 950.97485 0.00000 410.66828 294.85825 DYNA EXTERN> -1883.65954 -3760.94561 0.00000 -2514.69447 0.00000 DYNA PRESS> 0.00000 -1177.15488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765500 UPDECI: Nonbond update at step 765520 UPDECI: Nonbond update at step 765540 UPDECI: Nonbond update at step 765560 UPDECI: Nonbond update at step 765580 DYNA> 765600 1531.20000 -3795.09238 1984.66234 -5779.75472 290.87739 DYNA PROP> 21.55666 -3775.73229 2045.21579 19.36009 2199.85323 DYNA INTERN> 672.18346 986.54717 0.00000 393.54192 293.37576 DYNA EXTERN> -1893.21612 -3716.79108 0.00000 -2515.39584 0.00000 DYNA PRESS> 0.00000 -1466.56882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 765600 1531.20000 -3795.09238 1984.66234 -5779.75472 290.87739 DYNA PROP> 21.55666 -3775.57554 2045.21579 19.51684 2199.85323 DYNA INTERN> 672.18346 986.54717 0.00000 393.54192 293.37576 DYNA EXTERN> -1893.21612 -3716.79108 0.00000 -2515.39584 0.00000 DYNA PRESS> 0.00000 -1466.56882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765600 UPDECI: Nonbond update at step 765620 UPDECI: Nonbond update at step 765640 UPDECI: Nonbond update at step 765660 UPDECI: Nonbond update at step 765680 DYNA> 765700 1531.40000 -3794.25926 2036.97448 -5831.23374 298.54440 DYNA PROP> 21.66899 -3775.69589 2098.23782 18.56337 2162.48752 DYNA INTERN> 669.55291 950.25706 0.00000 393.28303 301.09737 DYNA EXTERN> -1898.10576 -3733.32105 0.00000 -2513.99732 0.00000 DYNA PRESS> 0.00000 -1441.65834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765700 UPDECI: Nonbond update at step 765720 UPDECI: Nonbond update at step 765740 UPDECI: Nonbond update at step 765760 UPDECI: Nonbond update at step 765780 DYNA> 765800 1531.60000 -3796.82271 2110.80022 -5907.62292 309.36449 DYNA PROP> 21.28132 -3776.67019 2169.73292 20.15252 1702.07467 DYNA INTERN> 682.03431 928.78764 0.00000 360.52112 284.18916 DYNA EXTERN> -1913.19128 -3715.48913 0.00000 -2534.47474 0.00000 DYNA PRESS> 0.00000 -1134.71645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 765800 1531.60000 -3796.82271 2110.80022 -5907.62292 309.36449 DYNA PROP> 21.28132 -3777.52461 2169.73292 19.29810 1702.07467 DYNA INTERN> 682.03431 928.78764 0.00000 360.52112 284.18916 DYNA EXTERN> -1913.19128 -3715.48913 0.00000 -2534.47474 0.00000 DYNA PRESS> 0.00000 -1134.71645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765800 UPDECI: Nonbond update at step 765820 UPDECI: Nonbond update at step 765840 UPDECI: Nonbond update at step 765860 UPDECI: Nonbond update at step 765880 DYNA> 765900 1531.80000 -3795.52786 2020.71966 -5816.24752 296.16205 DYNA PROP> 21.53283 -3777.12871 2081.54791 18.39915 2852.56087 DYNA INTERN> 689.82694 961.06369 0.00000 371.86995 280.73281 DYNA EXTERN> -1869.93811 -3711.14343 0.00000 -2538.65938 0.00000 DYNA PRESS> 0.00000 -1901.70724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 765900 UPDECI: Nonbond update at step 765920 UPDECI: Nonbond update at step 765940 UPDECI: Nonbond update at step 765960 UPDECI: Nonbond update at step 765980 DYNA> 766000 1532.00000 -3797.41853 2061.93526 -5859.35380 302.20272 DYNA PROP> 21.21677 -3776.59707 2120.06965 20.82146 2218.35811 DYNA INTERN> 666.33324 951.61342 0.00000 376.67902 281.88056 DYNA EXTERN> -1904.64730 -3694.49412 0.00000 -2536.71861 0.00000 DYNA PRESS> 0.00000 -1478.90541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1532.00000 -3796.28224 2043.15238 -5839.43462 299.44985 AVER PROP> 21.48996 -3776.29650 2103.10262 19.98573 2111.24424 AVER INTERN> 673.63206 948.61759 0.00000 383.41866 293.97059 AVER EXTERN> -1885.43708 -3727.48215 0.00000 -2526.15430 0.00000 AVER PRESS> 0.00000 -1407.49616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1532.00000 1.35188 26.66255 27.46077 3.90773 FLUC PROP> 0.23016 0.68793 25.97666 1.29221 719.39840 FLUC INTERN> 17.68732 20.34759 0.00000 12.63444 12.93359 FLUC EXTERN> 20.05796 19.89437 0.00000 8.55679 0.00000 FLUC PRESS> 0.00000 479.59893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.71841877E-04 5.71841877E-04 E AT STEP 0 : -3776.5827 -3776.5827 CORR. COEFFICIENT : 0.23996013 0.23996013 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 766000 1532.00000 -3797.41853 2061.93526 -5859.35380 302.20272 DYNA PROP> 21.21677 -3772.65542 2120.06965 24.76312 2218.35811 DYNA INTERN> 666.33324 951.61342 0.00000 376.67902 281.88056 DYNA EXTERN> -1904.64730 -3694.49412 0.00000 -2536.71861 0.00000 DYNA PRESS> 0.00000 -1478.90541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766000 UPDECI: Nonbond update at step 766020 UPDECI: Nonbond update at step 766040 UPDECI: Nonbond update at step 766060 UPDECI: Nonbond update at step 766080 DYNA> 766100 1532.20000 -3795.23187 2045.92507 -5841.15693 299.85622 DYNA PROP> 21.54061 -3777.36845 2106.93994 17.86342 757.67079 DYNA INTERN> 659.38742 967.27105 0.00000 367.04172 297.06911 DYNA EXTERN> -1845.82231 -3751.87611 0.00000 -2534.22781 0.00000 DYNA PRESS> 0.00000 -505.11386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766100 UPDECI: Nonbond update at step 766120 UPDECI: Nonbond update at step 766140 UPDECI: Nonbond update at step 766160 UPDECI: Nonbond update at step 766180 DYNA> 766200 1532.40000 -3796.08108 2045.42159 -5841.50266 299.78243 DYNA PROP> 21.53006 -3776.80000 2105.29469 19.28108 2304.77931 DYNA INTERN> 683.37149 937.29344 0.00000 392.81035 299.68519 DYNA EXTERN> -1859.06864 -3759.36714 0.00000 -2536.22735 0.00000 DYNA PRESS> 0.00000 -1536.51954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 766200 1532.40000 -3796.08108 2045.42159 -5841.50266 299.78243 DYNA PROP> 21.53006 -3781.18286 2105.29469 14.89822 2304.77931 DYNA INTERN> 683.37149 937.29344 0.00000 392.81035 299.68519 DYNA EXTERN> -1859.06864 -3759.36714 0.00000 -2536.22735 0.00000 DYNA PRESS> 0.00000 -1536.51954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766200 UPDECI: Nonbond update at step 766220 UPDECI: Nonbond update at step 766240 UPDECI: Nonbond update at step 766260 UPDECI: Nonbond update at step 766280 DYNA> 766300 1532.60000 -3795.20042 2070.97132 -5866.17174 303.52706 DYNA PROP> 21.66387 -3776.25079 2131.20026 18.94963 2957.71612 DYNA INTERN> 698.17177 927.99461 0.00000 371.23136 290.60547 DYNA EXTERN> -1882.15759 -3746.92273 0.00000 -2525.09463 0.00000 DYNA PRESS> 0.00000 -1971.81075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766300 UPDECI: Nonbond update at step 766320 UPDECI: Nonbond update at step 766340 UPDECI: Nonbond update at step 766360 UPDECI: Nonbond update at step 766380 DYNA> 766400 1532.80000 -3794.47882 2053.12627 -5847.60509 300.91165 DYNA PROP> 21.28699 -3775.26184 2112.34219 19.21698 2516.36132 DYNA INTERN> 656.77109 942.21787 0.00000 363.81591 296.95721 DYNA EXTERN> -1852.92854 -3733.11710 0.00000 -2521.32154 0.00000 DYNA PRESS> 0.00000 -1677.57422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 766400 1532.80000 -3794.47882 2053.12627 -5847.60509 300.91165 DYNA PROP> 21.28699 -3773.97302 2112.34219 20.50580 2516.36132 DYNA INTERN> 656.77109 942.21787 0.00000 363.81591 296.95721 DYNA EXTERN> -1852.92854 -3733.11710 0.00000 -2521.32154 0.00000 DYNA PRESS> 0.00000 -1677.57422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766400 UPDECI: Nonbond update at step 766420 UPDECI: Nonbond update at step 766440 UPDECI: Nonbond update at step 766460 UPDECI: Nonbond update at step 766480 DYNA> 766500 1533.00000 -3795.85940 2047.96999 -5843.82938 300.15593 DYNA PROP> 21.01546 -3775.39742 2106.33814 20.46197 2396.14966 DYNA INTERN> 667.03630 961.84748 0.00000 385.46340 288.87591 DYNA EXTERN> -1860.55896 -3748.93806 0.00000 -2537.55544 0.00000 DYNA PRESS> 0.00000 -1597.43311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766500 UPDECI: Nonbond update at step 766520 UPDECI: Nonbond update at step 766540 UPDECI: Nonbond update at step 766560 UPDECI: Nonbond update at step 766580 DYNA> 766600 1533.20000 -3794.84349 2059.21335 -5854.05685 301.80379 DYNA PROP> 21.35880 -3774.60936 2118.58544 20.23413 2006.70009 DYNA INTERN> 665.81980 954.75834 0.00000 377.16924 280.22553 DYNA EXTERN> -1886.19362 -3720.67612 0.00000 -2525.16002 0.00000 DYNA PRESS> 0.00000 -1337.80006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 766600 1533.20000 -3794.84349 2059.21335 -5854.05685 301.80379 DYNA PROP> 21.35880 -3769.65288 2118.58544 25.19061 2006.70009 DYNA INTERN> 665.81980 954.75834 0.00000 377.16924 280.22553 DYNA EXTERN> -1886.19362 -3720.67612 0.00000 -2525.16002 0.00000 DYNA PRESS> 0.00000 -1337.80006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766600 UPDECI: Nonbond update at step 766620 UPDECI: Nonbond update at step 766640 UPDECI: Nonbond update at step 766660 UPDECI: Nonbond update at step 766680 DYNA> 766700 1533.40000 -3794.78917 2040.08915 -5834.87832 299.00089 DYNA PROP> 21.25327 -3774.26377 2098.74076 20.52540 1385.56000 DYNA INTERN> 646.09751 929.10259 0.00000 413.27966 297.11895 DYNA EXTERN> -1876.59720 -3735.89503 0.00000 -2507.98480 0.00000 DYNA PRESS> 0.00000 -923.70667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766700 UPDECI: Nonbond update at step 766720 UPDECI: Nonbond update at step 766740 UPDECI: Nonbond update at step 766760 UPDECI: Nonbond update at step 766780 DYNA> 766800 1533.60000 -3793.95292 2062.39893 -5856.35185 302.27067 DYNA PROP> 21.70510 -3775.02916 2122.36934 18.92376 1142.91094 DYNA INTERN> 674.12363 968.52015 0.00000 370.30343 303.33183 DYNA EXTERN> -1899.25057 -3756.89314 0.00000 -2516.48717 0.00000 DYNA PRESS> 0.00000 -761.94063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 766800 1533.60000 -3793.95292 2062.39893 -5856.35185 302.27067 DYNA PROP> 21.70510 -3779.81830 2122.36934 14.13462 1142.91094 DYNA INTERN> 674.12363 968.52015 0.00000 370.30343 303.33183 DYNA EXTERN> -1899.25057 -3756.89314 0.00000 -2516.48717 0.00000 DYNA PRESS> 0.00000 -761.94063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766800 UPDECI: Nonbond update at step 766820 UPDECI: Nonbond update at step 766840 UPDECI: Nonbond update at step 766860 UPDECI: Nonbond update at step 766880 DYNA> 766900 1533.80000 -3796.14633 2061.79260 -5857.93893 302.18181 DYNA PROP> 21.36628 -3776.02216 2120.60975 20.12418 1406.61322 DYNA INTERN> 673.77006 969.13066 0.00000 373.54750 293.05209 DYNA EXTERN> -1913.41851 -3724.88883 0.00000 -2529.13190 0.00000 DYNA PRESS> 0.00000 -937.74215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 766900 UPDECI: Nonbond update at step 766920 UPDECI: Nonbond update at step 766940 UPDECI: Nonbond update at step 766960 UPDECI: Nonbond update at step 766980 DYNA> 767000 1534.00000 -3796.33935 2025.10896 -5821.44832 296.80536 DYNA PROP> 21.39017 -3775.88636 2084.07323 20.45299 3227.07056 DYNA INTERN> 670.95566 962.19658 0.00000 360.15275 302.51467 DYNA EXTERN> -1851.31301 -3718.04888 0.00000 -2547.90608 0.00000 DYNA PRESS> 0.00000 -2151.38037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1534.00000 -3795.40666 2044.84717 -5840.25384 299.69824 AVER PROP> 21.39433 -3775.62425 2104.20603 19.78241 2047.70560 AVER INTERN> 672.55717 948.36594 0.00000 377.12492 299.91543 AVER EXTERN> -1872.16875 -3739.41328 0.00000 -2526.63527 0.00000 AVER PRESS> 0.00000 -1365.13707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1534.00000 1.47612 25.52460 26.19873 3.74095 FLUC PROP> 0.24004 0.86152 24.82013 1.31948 779.64256 FLUC INTERN> 17.62405 19.87499 0.00000 13.65036 11.54982 FLUC EXTERN> 22.67275 21.21508 0.00000 10.10384 0.00000 FLUC PRESS> 0.00000 519.76171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77558464E-03 1.77558464E-03 E AT STEP 0 : -3776.5129 -3776.5129 CORR. COEFFICIENT : 0.59495904 0.59495904 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 767000 1534.00000 -3796.33935 2025.10896 -5821.44832 296.80536 DYNA PROP> 21.39017 -3781.01621 2084.07323 15.32314 3227.07056 DYNA INTERN> 670.95566 962.19658 0.00000 360.15275 302.51467 DYNA EXTERN> -1851.31301 -3718.04888 0.00000 -2547.90608 0.00000 DYNA PRESS> 0.00000 -2151.38037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767000 UPDECI: Nonbond update at step 767020 UPDECI: Nonbond update at step 767040 UPDECI: Nonbond update at step 767060 UPDECI: Nonbond update at step 767080 DYNA> 767100 1534.20000 -3796.44906 2029.09243 -5825.54148 297.38918 DYNA PROP> 21.51284 -3776.65310 2088.46488 19.79596 788.53243 DYNA INTERN> 686.11671 931.22829 0.00000 373.31305 310.93782 DYNA EXTERN> -1859.08470 -3729.49317 0.00000 -2538.55948 0.00000 DYNA PRESS> 0.00000 -525.68829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767100 UPDECI: Nonbond update at step 767120 UPDECI: Nonbond update at step 767140 UPDECI: Nonbond update at step 767160 UPDECI: Nonbond update at step 767180 DYNA> 767200 1534.40000 -3796.46242 2071.40473 -5867.86715 303.59059 DYNA PROP> 21.32513 -3775.83953 2130.42293 20.62289 2874.24346 DYNA INTERN> 666.16946 919.59454 0.00000 364.06435 295.19945 DYNA EXTERN> -1867.93217 -3713.57302 0.00000 -2531.38976 0.00000 DYNA PRESS> 0.00000 -1916.16231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 767200 1534.40000 -3796.46242 2071.40473 -5867.86715 303.59059 DYNA PROP> 21.32513 -3772.86786 2130.42293 23.59456 2874.24346 DYNA INTERN> 666.16946 919.59454 0.00000 364.06435 295.19945 DYNA EXTERN> -1867.93217 -3713.57302 0.00000 -2531.38976 0.00000 DYNA PRESS> 0.00000 -1916.16231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767200 UPDECI: Nonbond update at step 767220 UPDECI: Nonbond update at step 767240 UPDECI: Nonbond update at step 767260 UPDECI: Nonbond update at step 767280 DYNA> 767300 1534.60000 -3796.34818 2006.15788 -5802.50606 294.02783 DYNA PROP> 21.12368 -3775.35903 2064.62045 20.98916 2309.51450 DYNA INTERN> 668.08809 958.10613 0.00000 358.58576 331.35735 DYNA EXTERN> -1829.53967 -3753.75443 0.00000 -2535.34929 0.00000 DYNA PRESS> 0.00000 -1539.67633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767300 UPDECI: Nonbond update at step 767320 UPDECI: Nonbond update at step 767340 UPDECI: Nonbond update at step 767360 UPDECI: Nonbond update at step 767380 DYNA> 767400 1534.80000 -3795.34306 2038.83643 -5834.17950 298.81729 DYNA PROP> 21.29408 -3775.01725 2098.06098 20.32581 464.44393 DYNA INTERN> 653.13981 922.34739 0.00000 374.96387 319.76273 DYNA EXTERN> -1849.81475 -3728.51399 0.00000 -2526.06456 0.00000 DYNA PRESS> 0.00000 -309.62929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 767400 1534.80000 -3795.34306 2038.83643 -5834.17950 298.81729 DYNA PROP> 21.29408 -3774.24877 2098.06098 21.09429 464.44393 DYNA INTERN> 653.13981 922.34739 0.00000 374.96387 319.76273 DYNA EXTERN> -1849.81475 -3728.51399 0.00000 -2526.06456 0.00000 DYNA PRESS> 0.00000 -309.62929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767400 UPDECI: Nonbond update at step 767420 UPDECI: Nonbond update at step 767440 UPDECI: Nonbond update at step 767460 UPDECI: Nonbond update at step 767480 DYNA> 767500 1535.00000 -3794.60161 2024.28119 -5818.88280 296.68403 DYNA PROP> 21.51411 -3775.56828 2084.69053 19.03333 2080.61133 DYNA INTERN> 668.61834 962.22292 0.00000 381.05984 319.47148 DYNA EXTERN> -1894.10805 -3722.52552 0.00000 -2533.62182 0.00000 DYNA PRESS> 0.00000 -1387.07422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767500 UPDECI: Nonbond update at step 767520 UPDECI: Nonbond update at step 767540 UPDECI: Nonbond update at step 767560 UPDECI: Nonbond update at step 767580 DYNA> 767600 1535.20000 -3793.68177 2001.47130 -5795.15307 293.34096 DYNA PROP> 21.91709 -3775.74956 2063.38730 17.93221 3286.99906 DYNA INTERN> 708.52927 918.52791 0.00000 377.92696 321.32208 DYNA EXTERN> -1873.49485 -3705.96154 0.00000 -2542.00290 0.00000 DYNA PRESS> 0.00000 -2191.33271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 767600 1535.20000 -3793.68177 2001.47130 -5795.15307 293.34096 DYNA PROP> 21.91709 -3768.92178 2063.38730 24.75999 3286.99906 DYNA INTERN> 708.52927 918.52791 0.00000 377.92696 321.32208 DYNA EXTERN> -1873.49485 -3705.96154 0.00000 -2542.00290 0.00000 DYNA PRESS> 0.00000 -2191.33271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767600 UPDECI: Nonbond update at step 767620 UPDECI: Nonbond update at step 767640 UPDECI: Nonbond update at step 767660 UPDECI: Nonbond update at step 767680 DYNA> 767700 1535.40000 -3796.07864 2021.68084 -5817.75948 296.30292 DYNA PROP> 21.43766 -3774.87559 2081.12022 21.20305 2251.49447 DYNA INTERN> 671.96880 950.02460 0.00000 374.31746 309.56786 DYNA EXTERN> -1874.31914 -3709.65183 0.00000 -2539.66722 0.00000 DYNA PRESS> 0.00000 -1500.99631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767700 UPDECI: Nonbond update at step 767720 UPDECI: Nonbond update at step 767740 UPDECI: Nonbond update at step 767760 UPDECI: Nonbond update at step 767780 DYNA> 767800 1535.60000 -3795.99357 2056.17348 -5852.16705 301.35825 DYNA PROP> 21.20022 -3773.76433 2114.97798 22.22924 2022.46535 DYNA INTERN> 655.43285 941.51468 0.00000 352.52009 329.34774 DYNA EXTERN> -1889.21299 -3732.54529 0.00000 -2509.22413 0.00000 DYNA PRESS> 0.00000 -1348.31023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 767800 1535.60000 -3795.99357 2056.17348 -5852.16705 301.35825 DYNA PROP> 21.20022 -3781.00438 2114.97798 14.98918 2022.46535 DYNA INTERN> 655.43285 941.51468 0.00000 352.52009 329.34774 DYNA EXTERN> -1889.21299 -3732.54529 0.00000 -2509.22413 0.00000 DYNA PRESS> 0.00000 -1348.31023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767800 UPDECI: Nonbond update at step 767820 UPDECI: Nonbond update at step 767840 UPDECI: Nonbond update at step 767860 UPDECI: Nonbond update at step 767880 DYNA> 767900 1535.80000 -3794.25880 2046.79170 -5841.05050 299.98324 DYNA PROP> 21.49558 -3774.74264 2107.26422 19.51616 3186.37766 DYNA INTERN> 676.36961 957.97350 0.00000 352.73128 305.52976 DYNA EXTERN> -1886.14155 -3729.63989 0.00000 -2517.87322 0.00000 DYNA PRESS> 0.00000 -2124.25178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 767900 UPDECI: Nonbond update at step 767920 UPDECI: Nonbond update at step 767940 UPDECI: Nonbond update at step 767960 UPDECI: Nonbond update at step 767980 DYNA> 768000 1536.00000 -3791.14211 1998.77752 -5789.91962 292.94615 DYNA PROP> 22.29389 -3774.42117 2062.29447 16.72094 2126.03255 DYNA INTERN> 719.16093 932.91093 0.00000 367.63190 322.07732 DYNA EXTERN> -1858.94711 -3748.17080 0.00000 -2524.58279 0.00000 DYNA PRESS> 0.00000 -1417.35503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1536.00000 -3795.12340 2039.48775 -5834.61114 298.91275 AVER PROP> 21.50917 -3775.15506 2099.39531 19.96833 2122.79285 AVER INTERN> 676.81754 942.37888 0.00000 368.66414 309.83168 AVER EXTERN> -1870.60118 -3731.95807 0.00000 -2529.74414 0.00000 AVER PRESS> 0.00000 -1415.19524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1536.00000 1.44060 26.30009 27.10323 3.85461 FLUC PROP> 0.24799 0.83232 25.51746 1.35656 860.76638 FLUC INTERN> 18.57955 20.09491 0.00000 11.66100 13.35941 FLUC EXTERN> 21.06364 17.34335 0.00000 11.33853 0.00000 FLUC PRESS> 0.00000 573.84425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.29289214E-03 2.29289214E-03 E AT STEP 0 : -3776.3027 -3776.3027 CORR. COEFFICIENT : 0.79524522 0.79524522 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 768000 1536.00000 -3791.14211 1998.77752 -5789.91962 292.94615 DYNA PROP> 22.29389 -3767.10833 2062.29447 24.03377 2126.03255 DYNA INTERN> 719.16093 932.91093 0.00000 367.63190 322.07732 DYNA EXTERN> -1858.94711 -3748.17080 0.00000 -2524.58279 0.00000 DYNA PRESS> 0.00000 -1417.35503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768000 UPDECI: Nonbond update at step 768020 UPDECI: Nonbond update at step 768040 UPDECI: Nonbond update at step 768060 UPDECI: Nonbond update at step 768080 DYNA> 768100 1536.20000 -3795.06586 2010.32077 -5805.38663 294.63796 DYNA PROP> 21.43153 -3774.33564 2069.34575 20.73023 2241.76184 DYNA INTERN> 668.69950 959.02065 0.00000 380.61965 301.07480 DYNA EXTERN> -1871.54088 -3725.96375 0.00000 -2517.29662 0.00000 DYNA PRESS> 0.00000 -1494.50789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768100 UPDECI: Nonbond update at step 768120 UPDECI: Nonbond update at step 768140 UPDECI: Nonbond update at step 768160 UPDECI: Nonbond update at step 768180 DYNA> 768200 1536.40000 -3792.76227 2048.29141 -5841.05367 300.20304 DYNA PROP> 21.35869 -3772.88283 2107.77495 19.87943 2130.79510 DYNA INTERN> 670.74350 956.91729 0.00000 363.40380 285.02360 DYNA EXTERN> -1851.83496 -3759.16062 0.00000 -2506.14628 0.00000 DYNA PRESS> 0.00000 -1420.53007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 768200 1536.40000 -3792.76227 2048.29141 -5841.05367 300.20304 DYNA PROP> 21.35869 -3771.98116 2107.77495 20.78110 2130.79510 DYNA INTERN> 670.74350 956.91729 0.00000 363.40380 285.02360 DYNA EXTERN> -1851.83496 -3759.16062 0.00000 -2506.14628 0.00000 DYNA PRESS> 0.00000 -1420.53007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768200 UPDECI: Nonbond update at step 768220 UPDECI: Nonbond update at step 768240 UPDECI: Nonbond update at step 768260 UPDECI: Nonbond update at step 768280 DYNA> 768300 1536.60000 -3793.18670 2042.23606 -5835.42276 299.31555 DYNA PROP> 21.38727 -3773.09084 2101.84748 20.09586 2945.02873 DYNA INTERN> 675.06621 956.76174 0.00000 392.47254 294.92425 DYNA EXTERN> -1890.70913 -3756.85490 0.00000 -2507.08347 0.00000 DYNA PRESS> 0.00000 -1963.35248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768300 UPDECI: Nonbond update at step 768320 UPDECI: Nonbond update at step 768340 UPDECI: Nonbond update at step 768360 UPDECI: Nonbond update at step 768380 DYNA> 768400 1536.80000 -3795.25308 2070.11052 -5865.36359 303.40090 DYNA PROP> 21.30028 -3773.38103 2128.73666 21.87205 1381.03397 DYNA INTERN> 654.94906 941.86698 0.00000 384.17312 296.71827 DYNA EXTERN> -1891.74876 -3723.35437 0.00000 -2527.96789 0.00000 DYNA PRESS> 0.00000 -920.68932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 768400 1536.80000 -3795.25308 2070.11052 -5865.36359 303.40090 DYNA PROP> 21.30028 -3768.13878 2128.73666 27.11429 1381.03397 DYNA INTERN> 654.94906 941.86698 0.00000 384.17312 296.71827 DYNA EXTERN> -1891.74876 -3723.35437 0.00000 -2527.96789 0.00000 DYNA PRESS> 0.00000 -920.68932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768400 UPDECI: Nonbond update at step 768420 UPDECI: Nonbond update at step 768440 UPDECI: Nonbond update at step 768460 UPDECI: Nonbond update at step 768480 DYNA> 768500 1537.00000 -3793.25486 1998.42546 -5791.68032 292.89455 DYNA PROP> 21.90739 -3774.99364 2059.99797 18.26122 2588.54106 DYNA INTERN> 706.57123 940.15890 0.00000 398.39638 295.16197 DYNA EXTERN> -1874.51080 -3716.08866 0.00000 -2541.36933 0.00000 DYNA PRESS> 0.00000 -1725.69404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768500 UPDECI: Nonbond update at step 768520 UPDECI: Nonbond update at step 768540 UPDECI: Nonbond update at step 768560 UPDECI: Nonbond update at step 768580 DYNA> 768600 1537.20000 -3796.47556 2075.05737 -5871.53293 304.12593 DYNA PROP> 21.05606 -3774.17449 2133.33318 22.30108 2864.76699 DYNA INTERN> 640.75593 950.67300 0.00000 371.81950 297.88642 DYNA EXTERN> -1853.86814 -3730.13312 0.00000 -2548.66653 0.00000 DYNA PRESS> 0.00000 -1909.84466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 768600 1537.20000 -3796.47556 2075.05737 -5871.53293 304.12593 DYNA PROP> 21.05606 -3777.22339 2133.33318 19.25217 2864.76699 DYNA INTERN> 640.75593 950.67300 0.00000 371.81950 297.88642 DYNA EXTERN> -1853.86814 -3730.13312 0.00000 -2548.66653 0.00000 DYNA PRESS> 0.00000 -1909.84466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768600 UPDECI: Nonbond update at step 768620 UPDECI: Nonbond update at step 768640 UPDECI: Nonbond update at step 768660 UPDECI: Nonbond update at step 768680 DYNA> 768700 1537.40000 -3793.98028 2021.71211 -5815.69239 296.30750 DYNA PROP> 21.43480 -3773.68250 2081.11752 20.29778 977.41576 DYNA INTERN> 667.88749 942.16388 0.00000 376.08945 295.98115 DYNA EXTERN> -1848.06422 -3724.94261 0.00000 -2524.80754 0.00000 DYNA PRESS> 0.00000 -651.61051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768700 UPDECI: Nonbond update at step 768720 UPDECI: Nonbond update at step 768740 UPDECI: Nonbond update at step 768760 UPDECI: Nonbond update at step 768780 DYNA> 768800 1537.60000 -3795.05505 2053.82234 -5848.87739 301.01366 DYNA PROP> 21.28707 -3772.89458 2112.14623 22.16047 2480.25470 DYNA INTERN> 673.46213 926.11922 0.00000 411.97945 285.75471 DYNA EXTERN> -1860.74470 -3765.42030 0.00000 -2520.02790 0.00000 DYNA PRESS> 0.00000 -1653.50313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 768800 1537.60000 -3795.05505 2053.82234 -5848.87739 301.01366 DYNA PROP> 21.28707 -3768.28617 2112.14623 26.76888 2480.25470 DYNA INTERN> 673.46213 926.11922 0.00000 411.97945 285.75471 DYNA EXTERN> -1860.74470 -3765.42030 0.00000 -2520.02790 0.00000 DYNA PRESS> 0.00000 -1653.50313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768800 UPDECI: Nonbond update at step 768820 UPDECI: Nonbond update at step 768840 UPDECI: Nonbond update at step 768860 UPDECI: Nonbond update at step 768880 DYNA> 768900 1537.80000 -3793.97505 2063.72882 -5857.70387 302.46558 DYNA PROP> 21.54229 -3773.81695 2123.24009 20.15810 1205.18087 DYNA INTERN> 662.56968 950.46160 0.00000 386.21015 285.50538 DYNA EXTERN> -1867.41104 -3747.56120 0.00000 -2527.47844 0.00000 DYNA PRESS> 0.00000 -803.45391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 768900 UPDECI: Nonbond update at step 768920 UPDECI: Nonbond update at step 768940 UPDECI: Nonbond update at step 768960 UPDECI: Nonbond update at step 768980 DYNA> 769000 1538.00000 -3793.99156 2065.19157 -5859.18314 302.67997 DYNA PROP> 21.44037 -3772.98185 2124.10467 21.00972 3720.68214 DYNA INTERN> 690.50224 918.06298 0.00000 378.20220 311.24842 DYNA EXTERN> -1941.60400 -3685.44304 0.00000 -2530.15193 0.00000 DYNA PRESS> 0.00000 -2480.45476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1538.00000 -3793.72174 2038.33337 -5832.05511 298.74356 AVER PROP> 21.52899 -3773.74591 2098.25373 19.97583 2116.64098 AVER INTERN> 673.14337 941.56227 0.00000 381.94716 303.72890 AVER EXTERN> -1874.51689 -3733.03338 0.00000 -2524.88653 0.00000 AVER PRESS> 0.00000 -1411.09399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1538.00000 1.36002 25.21758 25.92269 3.69596 FLUC PROP> 0.25575 0.58913 24.45948 1.33457 765.79868 FLUC INTERN> 19.03319 19.85203 0.00000 10.71375 11.71814 FLUC EXTERN> 18.38674 20.12706 0.00000 12.44647 0.00000 FLUC PRESS> 0.00000 510.53246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.71739823E-04 2.71739823E-04 E AT STEP 0 : -3773.8819 -3773.8819 CORR. COEFFICIENT : 0.13315342 0.13315342 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 769000 1538.00000 -3793.99156 2065.19157 -5859.18314 302.67997 DYNA PROP> 21.44037 -3771.81109 2124.10467 22.18047 3720.68214 DYNA INTERN> 690.50224 918.06298 0.00000 378.20220 311.24842 DYNA EXTERN> -1941.60400 -3685.44304 0.00000 -2530.15193 0.00000 DYNA PRESS> 0.00000 -2480.45476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769000 UPDECI: Nonbond update at step 769020 UPDECI: Nonbond update at step 769040 UPDECI: Nonbond update at step 769060 UPDECI: Nonbond update at step 769080 DYNA> 769100 1538.20000 -3793.37446 2082.10507 -5875.47953 305.15886 DYNA PROP> 21.22777 -3772.28594 2140.53336 21.08851 1697.48892 DYNA INTERN> 657.10993 954.35572 0.00000 361.11387 298.61322 DYNA EXTERN> -1881.16561 -3753.71685 0.00000 -2511.78980 0.00000 DYNA PRESS> 0.00000 -1131.65928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769100 UPDECI: Nonbond update at step 769120 UPDECI: Nonbond update at step 769140 UPDECI: Nonbond update at step 769160 UPDECI: Nonbond update at step 769180 DYNA> 769200 1538.40000 -3791.55487 2061.83139 -5853.38626 302.18749 DYNA PROP> 21.39235 -3771.15965 2121.16136 20.39522 3027.00909 DYNA INTERN> 688.85694 920.16971 0.00000 383.56587 307.09467 DYNA EXTERN> -1899.82384 -3741.02325 0.00000 -2512.22636 0.00000 DYNA PRESS> 0.00000 -2018.00606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 769200 1538.40000 -3791.55487 2061.83139 -5853.38626 302.18749 DYNA PROP> 21.39235 -3766.45986 2121.16136 25.09501 3027.00909 DYNA INTERN> 688.85694 920.16971 0.00000 383.56587 307.09467 DYNA EXTERN> -1899.82384 -3741.02325 0.00000 -2512.22636 0.00000 DYNA PRESS> 0.00000 -2018.00606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769200 UPDECI: Nonbond update at step 769220 UPDECI: Nonbond update at step 769240 UPDECI: Nonbond update at step 769260 UPDECI: Nonbond update at step 769280 DYNA> 769300 1538.60000 -3791.28239 2068.10467 -5859.38706 303.10692 DYNA PROP> 21.43946 -3771.79567 2128.42360 19.48672 2174.77562 DYNA INTERN> 682.45439 926.79949 0.00000 366.46544 315.56585 DYNA EXTERN> -1901.27477 -3740.05259 0.00000 -2509.34488 0.00000 DYNA PRESS> 0.00000 -1449.85042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769300 UPDECI: Nonbond update at step 769320 UPDECI: Nonbond update at step 769340 UPDECI: Nonbond update at step 769360 UPDECI: Nonbond update at step 769380 DYNA> 769400 1538.80000 -3791.57248 2011.36895 -5802.94143 294.79158 DYNA PROP> 21.60927 -3771.40551 2071.69352 20.16697 1275.42346 DYNA INTERN> 641.05336 978.24692 0.00000 375.25014 335.53787 DYNA EXTERN> -1892.10231 -3735.20013 0.00000 -2505.72728 0.00000 DYNA PRESS> 0.00000 -850.28231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 769400 1538.80000 -3791.57248 2011.36895 -5802.94143 294.79158 DYNA PROP> 21.60927 -3768.08435 2071.69352 23.48813 1275.42346 DYNA INTERN> 641.05336 978.24692 0.00000 375.25014 335.53787 DYNA EXTERN> -1892.10231 -3735.20013 0.00000 -2505.72728 0.00000 DYNA PRESS> 0.00000 -850.28231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769400 UPDECI: Nonbond update at step 769420 UPDECI: Nonbond update at step 769440 UPDECI: Nonbond update at step 769460 UPDECI: Nonbond update at step 769480 DYNA> 769500 1539.00000 -3792.42979 2011.24592 -5803.67572 294.77355 DYNA PROP> 21.59506 -3771.77182 2071.62855 20.65797 3453.44182 DYNA INTERN> 714.67785 952.72111 0.00000 391.60229 301.07746 DYNA EXTERN> -1916.10648 -3740.15781 0.00000 -2507.49015 0.00000 DYNA PRESS> 0.00000 -2302.29455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769500 UPDECI: Nonbond update at step 769520 UPDECI: Nonbond update at step 769540 UPDECI: Nonbond update at step 769560 UPDECI: Nonbond update at step 769580 DYNA> 769600 1539.20000 -3789.16116 2027.57696 -5816.73812 297.16707 DYNA PROP> 21.92316 -3770.61826 2089.97279 18.54290 1632.10199 DYNA INTERN> 683.78674 951.77572 0.00000 361.91946 305.48930 DYNA EXTERN> -1892.32288 -3730.00934 0.00000 -2497.37712 0.00000 DYNA PRESS> 0.00000 -1088.06800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 769600 1539.20000 -3789.16116 2027.57696 -5816.73812 297.16707 DYNA PROP> 21.92316 -3772.13575 2089.97279 17.02541 1632.10199 DYNA INTERN> 683.78674 951.77572 0.00000 361.91946 305.48930 DYNA EXTERN> -1892.32288 -3730.00934 0.00000 -2497.37712 0.00000 DYNA PRESS> 0.00000 -1088.06800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769600 UPDECI: Nonbond update at step 769620 UPDECI: Nonbond update at step 769640 UPDECI: Nonbond update at step 769660 UPDECI: Nonbond update at step 769680 DYNA> 769700 1539.40000 -3792.75486 2065.02668 -5857.78154 302.65580 DYNA PROP> 21.31696 -3770.33162 2123.72873 22.42323 2516.88325 DYNA INTERN> 659.34858 946.56841 0.00000 385.43179 316.35920 DYNA EXTERN> -1902.98756 -3763.42695 0.00000 -2499.07502 0.00000 DYNA PRESS> 0.00000 -1677.92216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769700 UPDECI: Nonbond update at step 769720 UPDECI: Nonbond update at step 769740 UPDECI: Nonbond update at step 769760 UPDECI: Nonbond update at step 769780 DYNA> 769800 1539.60000 -3788.46132 2024.75525 -5813.21657 296.75351 DYNA PROP> 21.89651 -3770.15823 2086.17630 18.30309 3289.47452 DYNA INTERN> 692.73004 964.47797 0.00000 385.80646 292.81195 DYNA EXTERN> -1915.07388 -3723.42843 0.00000 -2510.54069 0.00000 DYNA PRESS> 0.00000 -2192.98301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 769800 1539.60000 -3788.46132 2024.75525 -5813.21657 296.75351 DYNA PROP> 21.89651 -3770.84044 2086.17630 17.62088 3289.47452 DYNA INTERN> 692.73004 964.47797 0.00000 385.80646 292.81195 DYNA EXTERN> -1915.07388 -3723.42843 0.00000 -2510.54069 0.00000 DYNA PRESS> 0.00000 -2192.98301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769800 UPDECI: Nonbond update at step 769820 UPDECI: Nonbond update at step 769840 UPDECI: Nonbond update at step 769860 UPDECI: Nonbond update at step 769880 DYNA> 769900 1539.80000 -3789.95481 2072.71016 -5862.66497 303.78191 DYNA PROP> 21.60334 -3770.13249 2133.15954 19.82233 1415.21949 DYNA INTERN> 659.47312 904.16023 0.00000 381.54219 325.46775 DYNA EXTERN> -1884.03791 -3749.79432 0.00000 -2499.47602 0.00000 DYNA PRESS> 0.00000 -943.47966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 769900 UPDECI: Nonbond update at step 769920 UPDECI: Nonbond update at step 769940 UPDECI: Nonbond update at step 769960 UPDECI: Nonbond update at step 769980 DYNA> 770000 1540.00000 -3790.62366 2036.43636 -5827.06002 298.46553 DYNA PROP> 21.76124 -3770.41446 2097.10832 20.20920 2223.04047 DYNA INTERN> 696.53915 945.82381 0.00000 377.01996 316.62558 DYNA EXTERN> -1879.45190 -3779.24166 0.00000 -2504.37497 0.00000 DYNA PRESS> 0.00000 -1482.02698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1540.00000 -3791.16362 2053.61708 -5844.78071 300.98358 AVER PROP> 21.57791 -3771.11507 2113.77370 20.04855 2083.83549 AVER INTERN> 678.53355 939.97965 0.00000 375.09194 307.08546 AVER EXTERN> -1894.03693 -3746.63333 0.00000 -2504.80104 0.00000 AVER PRESS> 0.00000 -1389.22366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1540.00000 1.34694 24.17639 24.86280 3.54336 FLUC PROP> 0.23735 0.85347 23.50143 1.21102 705.02090 FLUC INTERN> 18.25132 20.56961 0.00000 12.53426 12.93814 FLUC EXTERN> 18.61981 17.94493 0.00000 5.97851 0.00000 FLUC PRESS> 0.00000 470.01393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.60774369E-03 2.60774369E-03 E AT STEP 0 : -3772.4202 -3772.4202 CORR. COEFFICIENT : 0.88203785 0.88203785 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 770000 1540.00000 -3790.62366 2036.43636 -5827.06002 298.46553 DYNA PROP> 21.76124 -3773.68713 2097.10832 16.93653 2223.04047 DYNA INTERN> 696.53915 945.82381 0.00000 377.01996 316.62558 DYNA EXTERN> -1879.45190 -3779.24166 0.00000 -2504.37497 0.00000 DYNA PRESS> 0.00000 -1482.02698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770000 UPDECI: Nonbond update at step 770020 UPDECI: Nonbond update at step 770040 UPDECI: Nonbond update at step 770060 UPDECI: Nonbond update at step 770080 DYNA> 770100 1540.20000 -3791.57196 2070.18878 -5861.76074 303.41237 DYNA PROP> 21.52181 -3771.30982 2130.32229 20.26214 2462.93932 DYNA INTERN> 664.38642 925.54917 0.00000 391.14468 311.27732 DYNA EXTERN> -1914.12885 -3727.59460 0.00000 -2512.39487 0.00000 DYNA PRESS> 0.00000 -1641.95955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770100 UPDECI: Nonbond update at step 770120 UPDECI: Nonbond update at step 770140 UPDECI: Nonbond update at step 770160 UPDECI: Nonbond update at step 770180 DYNA> 770200 1540.40000 -3791.25031 2026.04862 -5817.29893 296.94307 DYNA PROP> 21.41749 -3771.32839 2086.33077 19.92191 1554.49213 DYNA INTERN> 647.76024 955.63871 0.00000 372.77371 315.51951 DYNA EXTERN> -1888.30527 -3703.91554 0.00000 -2516.77029 0.00000 DYNA PRESS> 0.00000 -1036.32809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 770200 1540.40000 -3791.25031 2026.04862 -5817.29893 296.94307 DYNA PROP> 21.41749 -3771.86719 2086.33077 19.38311 1554.49213 DYNA INTERN> 647.76024 955.63871 0.00000 372.77371 315.51951 DYNA EXTERN> -1888.30527 -3703.91554 0.00000 -2516.77029 0.00000 DYNA PRESS> 0.00000 -1036.32809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770200 UPDECI: Nonbond update at step 770220 UPDECI: Nonbond update at step 770240 UPDECI: Nonbond update at step 770260 UPDECI: Nonbond update at step 770280 DYNA> 770300 1540.60000 -3789.86517 2006.83563 -5796.70080 294.12717 DYNA PROP> 21.78382 -3771.28966 2067.85569 18.57551 2182.17924 DYNA INTERN> 685.60029 960.12971 0.00000 400.61281 294.85122 DYNA EXTERN> -1900.47657 -3712.71547 0.00000 -2524.70280 0.00000 DYNA PRESS> 0.00000 -1454.78616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770300 UPDECI: Nonbond update at step 770320 UPDECI: Nonbond update at step 770340 UPDECI: Nonbond update at step 770360 UPDECI: Nonbond update at step 770380 DYNA> 770400 1540.80000 -3791.11176 2078.40285 -5869.51460 304.61625 DYNA PROP> 21.20961 -3770.47251 2137.16769 20.63925 1347.40393 DYNA INTERN> 644.51283 927.23243 0.00000 397.94897 290.63376 DYNA EXTERN> -1884.18207 -3736.36748 0.00000 -2509.29305 0.00000 DYNA PRESS> 0.00000 -898.26929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 770400 1540.80000 -3791.11176 2078.40285 -5869.51460 304.61625 DYNA PROP> 21.20961 -3776.37347 2137.16769 14.73829 1347.40393 DYNA INTERN> 644.51283 927.23243 0.00000 397.94897 290.63376 DYNA EXTERN> -1884.18207 -3736.36748 0.00000 -2509.29305 0.00000 DYNA PRESS> 0.00000 -898.26929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770400 UPDECI: Nonbond update at step 770420 UPDECI: Nonbond update at step 770440 UPDECI: Nonbond update at step 770460 UPDECI: Nonbond update at step 770480 DYNA> 770500 1541.00000 -3791.90802 2052.19611 -5844.10412 300.77532 DYNA PROP> 21.29845 -3770.33951 2110.67009 21.56850 2872.59402 DYNA INTERN> 682.92856 933.16242 0.00000 369.58222 290.39318 DYNA EXTERN> -1863.14132 -3745.59604 0.00000 -2511.43315 0.00000 DYNA PRESS> 0.00000 -1915.06268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770500 UPDECI: Nonbond update at step 770520 UPDECI: Nonbond update at step 770540 UPDECI: Nonbond update at step 770560 UPDECI: Nonbond update at step 770580 DYNA> 770600 1541.20000 -3791.51446 2039.97343 -5831.48789 298.98393 DYNA PROP> 21.40810 -3770.40073 2098.35795 21.11373 1666.46687 DYNA INTERN> 675.96240 938.50486 0.00000 391.21288 331.33052 DYNA EXTERN> -1936.71390 -3708.64860 0.00000 -2523.13605 0.00000 DYNA PRESS> 0.00000 -1110.97791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 770600 1541.20000 -3791.51446 2039.97343 -5831.48789 298.98393 DYNA PROP> 21.40810 -3768.23583 2098.35795 23.27863 1666.46687 DYNA INTERN> 675.96240 938.50486 0.00000 391.21288 331.33052 DYNA EXTERN> -1936.71390 -3708.64860 0.00000 -2523.13605 0.00000 DYNA PRESS> 0.00000 -1110.97791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770600 UPDECI: Nonbond update at step 770620 UPDECI: Nonbond update at step 770640 UPDECI: Nonbond update at step 770660 UPDECI: Nonbond update at step 770680 DYNA> 770700 1541.40000 -3789.63656 2067.70530 -5857.34186 303.04839 DYNA PROP> 21.48783 -3769.60704 2127.24888 20.02952 2015.05628 DYNA INTERN> 664.39056 949.47419 0.00000 375.04093 313.93550 DYNA EXTERN> -1880.73376 -3771.23851 0.00000 -2508.21077 0.00000 DYNA PRESS> 0.00000 -1343.37085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770700 UPDECI: Nonbond update at step 770720 UPDECI: Nonbond update at step 770740 UPDECI: Nonbond update at step 770760 UPDECI: Nonbond update at step 770780 DYNA> 770800 1541.60000 -3788.65500 2024.10509 -5812.76009 296.65823 DYNA PROP> 21.49520 -3769.73981 2084.22291 18.91518 3301.90912 DYNA INTERN> 686.98026 913.72298 0.00000 377.40240 305.49580 DYNA EXTERN> -1836.35798 -3755.63287 0.00000 -2504.37068 0.00000 DYNA PRESS> 0.00000 -2201.27275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 770800 1541.60000 -3788.65500 2024.10509 -5812.76009 296.65823 DYNA PROP> 21.49520 -3773.84422 2084.22291 14.81078 3301.90912 DYNA INTERN> 686.98026 913.72298 0.00000 377.40240 305.49580 DYNA EXTERN> -1836.35798 -3755.63287 0.00000 -2504.37068 0.00000 DYNA PRESS> 0.00000 -2201.27275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770800 UPDECI: Nonbond update at step 770820 UPDECI: Nonbond update at step 770840 UPDECI: Nonbond update at step 770860 UPDECI: Nonbond update at step 770880 DYNA> 770900 1541.80000 -3786.84275 2018.40720 -5805.24994 295.82313 DYNA PROP> 21.99641 -3770.59181 2081.03574 16.25094 2625.60406 DYNA INTERN> 694.22177 953.45756 0.00000 385.07917 281.65525 DYNA EXTERN> -1897.28269 -3693.95034 0.00000 -2528.43066 0.00000 DYNA PRESS> 0.00000 -1750.40271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 770900 UPDECI: Nonbond update at step 770920 UPDECI: Nonbond update at step 770940 UPDECI: Nonbond update at step 770960 UPDECI: Nonbond update at step 770980 DYNA> 771000 1542.00000 -3790.26803 2049.43845 -5839.70647 300.37115 DYNA PROP> 21.36156 -3770.30628 2108.62162 19.96174 2022.91215 DYNA INTERN> 668.58841 951.08620 0.00000 387.46127 288.30004 DYNA EXTERN> -1893.36064 -3723.92579 0.00000 -2517.85596 0.00000 DYNA PRESS> 0.00000 -1348.60810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1542.00000 -3790.39382 2041.27474 -5831.66857 299.17465 AVER PROP> 21.52912 -3770.48261 2100.99751 19.91121 2162.20319 AVER INTERN> 682.16207 935.19034 0.00000 384.48157 301.82661 AVER EXTERN> -1883.69054 -3736.95255 0.00000 -2514.68608 0.00000 AVER PRESS> 0.00000 -1441.46879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1542.00000 1.28370 26.01721 26.68147 3.81315 FLUC PROP> 0.24152 0.49236 25.35145 1.27567 780.25470 FLUC INTERN> 19.41474 19.26484 0.00000 11.69788 11.20029 FLUC EXTERN> 21.97009 24.66490 0.00000 9.06503 0.00000 FLUC PRESS> 0.00000 520.16980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16079036E-03 1.16079036E-03 E AT STEP 0 : -3771.0636 -3771.0636 CORR. COEFFICIENT : 0.68058757 0.68058757 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 771000 1542.00000 -3790.26803 2049.43845 -5839.70647 300.37115 DYNA PROP> 21.36156 -3764.10424 2108.62162 26.16379 2022.91215 DYNA INTERN> 668.58841 951.08620 0.00000 387.46127 288.30004 DYNA EXTERN> -1893.36064 -3723.92579 0.00000 -2517.85596 0.00000 DYNA PRESS> 0.00000 -1348.60810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771000 UPDECI: Nonbond update at step 771020 UPDECI: Nonbond update at step 771040 UPDECI: Nonbond update at step 771060 UPDECI: Nonbond update at step 771080 DYNA> 771100 1542.20000 -3789.97107 2045.33604 -5835.30711 299.76989 DYNA PROP> 21.32057 -3770.29515 2104.84585 19.67592 1402.60017 DYNA INTERN> 661.35968 960.92024 0.00000 357.70239 304.75758 DYNA EXTERN> -1861.60559 -3745.49935 0.00000 -2512.94205 0.00000 DYNA PRESS> 0.00000 -935.06678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771100 UPDECI: Nonbond update at step 771120 UPDECI: Nonbond update at step 771140 UPDECI: Nonbond update at step 771160 UPDECI: Nonbond update at step 771180 DYNA> 771200 1542.40000 -3789.78801 2024.39372 -5814.18173 296.70053 DYNA PROP> 21.33573 -3769.87511 2083.90010 19.91289 1632.36103 DYNA INTERN> 658.57247 958.56254 0.00000 388.85159 300.10094 DYNA EXTERN> -1879.16927 -3744.04227 0.00000 -2497.05772 0.00000 DYNA PRESS> 0.00000 -1088.24069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 771200 1542.40000 -3789.78801 2024.39372 -5814.18173 296.70053 DYNA PROP> 21.33573 -3770.15275 2083.90010 19.63526 1632.36103 DYNA INTERN> 658.57247 958.56254 0.00000 388.85159 300.10094 DYNA EXTERN> -1879.16927 -3744.04227 0.00000 -2497.05772 0.00000 DYNA PRESS> 0.00000 -1088.24069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771200 UPDECI: Nonbond update at step 771220 UPDECI: Nonbond update at step 771240 UPDECI: Nonbond update at step 771260 UPDECI: Nonbond update at step 771280 DYNA> 771300 1542.60000 -3789.45070 2049.31698 -5838.76768 300.35335 DYNA PROP> 21.49268 -3770.23604 2109.44487 19.21466 1316.67926 DYNA INTERN> 691.52334 944.46155 0.00000 368.58490 301.02437 DYNA EXTERN> -1884.62863 -3757.16972 0.00000 -2502.56347 0.00000 DYNA PRESS> 0.00000 -877.78617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771300 UPDECI: Nonbond update at step 771320 UPDECI: Nonbond update at step 771340 UPDECI: Nonbond update at step 771360 UPDECI: Nonbond update at step 771380 DYNA> 771400 1542.80000 -3790.03888 2048.48487 -5838.52375 300.23139 DYNA PROP> 21.43437 -3769.65176 2107.60928 20.38713 1188.19505 DYNA INTERN> 671.20072 950.64210 0.00000 385.56252 287.54792 DYNA EXTERN> -1889.01651 -3732.69784 0.00000 -2511.76267 0.00000 DYNA PRESS> 0.00000 -792.13003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 771400 1542.80000 -3790.03888 2048.48487 -5838.52375 300.23139 DYNA PROP> 21.43437 -3770.28278 2107.60928 19.75610 1188.19505 DYNA INTERN> 671.20072 950.64210 0.00000 385.56252 287.54792 DYNA EXTERN> -1889.01651 -3732.69784 0.00000 -2511.76267 0.00000 DYNA PRESS> 0.00000 -792.13003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771400 UPDECI: Nonbond update at step 771420 UPDECI: Nonbond update at step 771440 UPDECI: Nonbond update at step 771460 UPDECI: Nonbond update at step 771480 DYNA> 771500 1543.00000 -3789.03505 2038.28936 -5827.32440 298.73711 DYNA PROP> 21.64553 -3770.44458 2099.01819 18.59047 1628.02220 DYNA INTERN> 689.23543 961.43556 0.00000 380.85073 287.71666 DYNA EXTERN> -1867.50553 -3766.55865 0.00000 -2512.49860 0.00000 DYNA PRESS> 0.00000 -1085.34813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771500 UPDECI: Nonbond update at step 771520 UPDECI: Nonbond update at step 771540 UPDECI: Nonbond update at step 771560 UPDECI: Nonbond update at step 771580 DYNA> 771600 1543.20000 -3790.52278 2066.03700 -5856.55978 302.80388 DYNA PROP> 20.95170 -3769.25620 2124.16819 21.26658 1140.16308 DYNA INTERN> 621.84733 957.63167 0.00000 382.22817 286.54181 DYNA EXTERN> -1849.37426 -3737.90116 0.00000 -2517.53335 0.00000 DYNA PRESS> 0.00000 -760.10872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 771600 1543.20000 -3790.52278 2066.03700 -5856.55978 302.80388 DYNA PROP> 20.95170 -3766.88773 2124.16819 23.63505 1140.16308 DYNA INTERN> 621.84733 957.63167 0.00000 382.22817 286.54181 DYNA EXTERN> -1849.37426 -3737.90116 0.00000 -2517.53335 0.00000 DYNA PRESS> 0.00000 -760.10872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771600 UPDECI: Nonbond update at step 771620 UPDECI: Nonbond update at step 771640 UPDECI: Nonbond update at step 771660 UPDECI: Nonbond update at step 771680 DYNA> 771700 1543.40000 -3790.03956 2043.71439 -5833.75395 299.53222 DYNA PROP> 21.46718 -3769.22886 2102.98915 20.81070 3183.75292 DYNA INTERN> 695.30378 910.03506 0.00000 369.53572 314.12342 DYNA EXTERN> -1883.82337 -3713.56434 0.00000 -2525.36423 0.00000 DYNA PRESS> 0.00000 -2122.50195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771700 UPDECI: Nonbond update at step 771720 UPDECI: Nonbond update at step 771740 UPDECI: Nonbond update at step 771760 UPDECI: Nonbond update at step 771780 DYNA> 771800 1543.60000 -3788.66782 2039.51264 -5828.18046 298.91640 DYNA PROP> 21.76429 -3769.49819 2100.29999 19.16963 2958.96020 DYNA INTERN> 690.55344 956.60393 0.00000 377.29705 284.53515 DYNA EXTERN> -1893.10278 -3723.71797 0.00000 -2520.34929 0.00000 DYNA PRESS> 0.00000 -1972.64013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 771800 1543.60000 -3788.66782 2039.51264 -5828.18046 298.91640 DYNA PROP> 21.76429 -3763.80440 2100.29999 24.86342 2958.96020 DYNA INTERN> 690.55344 956.60393 0.00000 377.29705 284.53515 DYNA EXTERN> -1893.10278 -3723.71797 0.00000 -2520.34929 0.00000 DYNA PRESS> 0.00000 -1972.64013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771800 UPDECI: Nonbond update at step 771820 UPDECI: Nonbond update at step 771840 UPDECI: Nonbond update at step 771860 UPDECI: Nonbond update at step 771880 DYNA> 771900 1543.80000 -3788.83830 2013.03876 -5801.87707 295.03631 DYNA PROP> 21.66173 -3769.89436 2073.75477 18.94394 1910.11817 DYNA INTERN> 690.09623 956.79196 0.00000 382.67591 285.82672 DYNA EXTERN> -1893.47731 -3706.23053 0.00000 -2517.56005 0.00000 DYNA PRESS> 0.00000 -1273.41211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 771900 UPDECI: Nonbond update at step 771920 UPDECI: Nonbond update at step 771940 UPDECI: Nonbond update at step 771960 UPDECI: Nonbond update at step 771980 DYNA> 772000 1544.00000 -3788.81287 2003.77183 -5792.58470 293.67813 DYNA PROP> 21.61886 -3769.64578 2065.03791 19.16709 2984.63693 DYNA INTERN> 698.53462 962.34658 0.00000 370.44905 302.49903 DYNA EXTERN> -1912.03218 -3690.92578 0.00000 -2523.45603 0.00000 DYNA PRESS> 0.00000 -1989.75795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1544.00000 -3789.58357 2044.22303 -5833.80660 299.60676 AVER PROP> 21.43364 -3769.71852 2103.82392 19.86504 2064.69676 AVER INTERN> 676.80715 942.05626 0.00000 381.12878 298.71426 AVER EXTERN> -1884.52084 -3734.00044 0.00000 -2513.99177 0.00000 AVER PRESS> 0.00000 -1376.46451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1544.00000 1.17071 24.73857 25.56381 3.62575 FLUC PROP> 0.22595 0.43295 24.01199 1.20643 746.59852 FLUC INTERN> 18.55735 20.78994 0.00000 12.48893 12.94727 FLUC EXTERN> 16.03750 21.40670 0.00000 8.28085 0.00000 FLUC PRESS> 0.00000 497.73234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.43231599E-04 9.43231599E-04 E AT STEP 0 : -3770.1906 -3770.1906 CORR. COEFFICIENT : 0.62891009 0.62891009 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 772000 1544.00000 -3788.81287 2003.77183 -5792.58470 293.67813 DYNA PROP> 21.61886 -3764.16803 2065.03791 24.64484 2984.63693 DYNA INTERN> 698.53462 962.34658 0.00000 370.44905 302.49903 DYNA EXTERN> -1912.03218 -3690.92578 0.00000 -2523.45603 0.00000 DYNA PRESS> 0.00000 -1989.75795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772000 UPDECI: Nonbond update at step 772020 UPDECI: Nonbond update at step 772040 UPDECI: Nonbond update at step 772060 UPDECI: Nonbond update at step 772080 DYNA> 772100 1544.20000 -3789.96506 2050.20214 -5840.16719 300.48308 DYNA PROP> 21.35904 -3769.20527 2109.56979 20.75979 2722.33386 DYNA INTERN> 703.63840 940.99506 0.00000 360.61785 296.82973 DYNA EXTERN> -1879.12973 -3742.98895 0.00000 -2520.12954 0.00000 DYNA PRESS> 0.00000 -1814.88924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772100 UPDECI: Nonbond update at step 772120 UPDECI: Nonbond update at step 772140 UPDECI: Nonbond update at step 772160 UPDECI: Nonbond update at step 772180 DYNA> 772200 1544.40000 -3788.37434 2013.89678 -5802.27112 295.16207 DYNA PROP> 21.68081 -3769.21591 2074.66749 19.15844 1929.26405 DYNA INTERN> 708.79338 913.98414 0.00000 395.88810 304.94490 DYNA EXTERN> -1874.11020 -3734.56453 0.00000 -2517.20691 0.00000 DYNA PRESS> 0.00000 -1286.17603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 772200 1544.40000 -3788.37434 2013.89678 -5802.27112 295.16207 DYNA PROP> 21.68081 -3767.81188 2074.66749 20.56247 1929.26405 DYNA INTERN> 708.79338 913.98414 0.00000 395.88810 304.94490 DYNA EXTERN> -1874.11020 -3734.56453 0.00000 -2517.20691 0.00000 DYNA PRESS> 0.00000 -1286.17603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772200 UPDECI: Nonbond update at step 772220 UPDECI: Nonbond update at step 772240 UPDECI: Nonbond update at step 772260 UPDECI: Nonbond update at step 772280 DYNA> 772300 1544.60000 -3789.08467 2068.81647 -5857.90114 303.21124 DYNA PROP> 21.32057 -3768.56277 2128.14113 20.52190 2029.66684 DYNA INTERN> 655.54219 938.54169 0.00000 387.22769 288.88675 DYNA EXTERN> -1862.41982 -3759.47647 0.00000 -2506.20316 0.00000 DYNA PRESS> 0.00000 -1353.11123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772300 UPDECI: Nonbond update at step 772320 UPDECI: Nonbond update at step 772340 UPDECI: Nonbond update at step 772360 UPDECI: Nonbond update at step 772380 DYNA> 772400 1544.80000 -3788.30940 2007.47124 -5795.78063 294.22032 DYNA PROP> 21.41661 -3768.71231 2067.59497 19.59708 2049.48351 DYNA INTERN> 676.00263 953.85522 0.00000 384.68347 301.26423 DYNA EXTERN> -1867.57251 -3713.96325 0.00000 -2530.05042 0.00000 DYNA PRESS> 0.00000 -1366.32234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 772400 1544.80000 -3788.30940 2007.47124 -5795.78063 294.22032 DYNA PROP> 21.41661 -3770.21649 2067.59497 18.09291 2049.48351 DYNA INTERN> 676.00263 953.85522 0.00000 384.68347 301.26423 DYNA EXTERN> -1867.57251 -3713.96325 0.00000 -2530.05042 0.00000 DYNA PRESS> 0.00000 -1366.32234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772400 UPDECI: Nonbond update at step 772420 UPDECI: Nonbond update at step 772440 UPDECI: Nonbond update at step 772460 UPDECI: Nonbond update at step 772480 DYNA> 772500 1545.00000 -3788.72753 2020.34441 -5809.07194 296.10705 DYNA PROP> 21.61738 -3768.70438 2080.00452 20.02315 2324.46900 DYNA INTERN> 697.27411 919.82395 0.00000 373.59852 307.82560 DYNA EXTERN> -1868.99959 -3703.03574 0.00000 -2535.55877 0.00000 DYNA PRESS> 0.00000 -1549.64600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772500 UPDECI: Nonbond update at step 772520 UPDECI: Nonbond update at step 772540 UPDECI: Nonbond update at step 772560 UPDECI: Nonbond update at step 772580 DYNA> 772600 1545.20000 -3788.95161 2047.82808 -5836.77969 300.13513 DYNA PROP> 21.42701 -3768.06566 2106.21331 20.88596 2721.11530 DYNA INTERN> 671.47082 941.83038 0.00000 382.49902 319.13151 DYNA EXTERN> -1888.75951 -3727.66638 0.00000 -2535.28553 0.00000 DYNA PRESS> 0.00000 -1814.07687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 772600 1545.20000 -3788.95161 2047.82808 -5836.77969 300.13513 DYNA PROP> 21.42701 -3774.20349 2106.21331 14.74812 2721.11530 DYNA INTERN> 671.47082 941.83038 0.00000 382.49902 319.13151 DYNA EXTERN> -1888.75951 -3727.66638 0.00000 -2535.28553 0.00000 DYNA PRESS> 0.00000 -1814.07687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772600 UPDECI: Nonbond update at step 772620 UPDECI: Nonbond update at step 772640 UPDECI: Nonbond update at step 772660 UPDECI: Nonbond update at step 772680 DYNA> 772700 1545.40000 -3786.84790 2002.46315 -5789.31104 293.48632 DYNA PROP> 21.51603 -3767.50712 2062.70663 19.34078 1771.78171 DYNA INTERN> 674.76275 969.97429 0.00000 377.80923 314.00148 DYNA EXTERN> -1871.39868 -3732.34690 0.00000 -2522.11320 0.00000 DYNA PRESS> 0.00000 -1181.18780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772700 UPDECI: Nonbond update at step 772720 UPDECI: Nonbond update at step 772740 UPDECI: Nonbond update at step 772760 UPDECI: Nonbond update at step 772780 DYNA> 772800 1545.60000 -3788.01312 2062.73116 -5850.74428 302.31936 DYNA PROP> 21.20214 -3766.97264 2120.88686 21.04049 1777.10465 DYNA INTERN> 661.69485 938.45010 0.00000 359.61073 326.64409 DYNA EXTERN> -1884.83913 -3743.75548 0.00000 -2508.54945 0.00000 DYNA PRESS> 0.00000 -1184.73643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 772800 1545.60000 -3788.01312 2062.73116 -5850.74428 302.31936 DYNA PROP> 21.20214 -3770.08376 2120.88686 17.92936 1777.10465 DYNA INTERN> 661.69485 938.45010 0.00000 359.61073 326.64409 DYNA EXTERN> -1884.83913 -3743.75548 0.00000 -2508.54945 0.00000 DYNA PRESS> 0.00000 -1184.73643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772800 UPDECI: Nonbond update at step 772820 UPDECI: Nonbond update at step 772840 UPDECI: Nonbond update at step 772860 UPDECI: Nonbond update at step 772880 DYNA> 772900 1545.80000 -3787.14442 2046.43722 -5833.58165 299.93128 DYNA PROP> 21.36937 -3766.36721 2105.33536 20.77722 1853.70372 DYNA INTERN> 674.05734 932.09945 0.00000 405.36946 295.39213 DYNA EXTERN> -1897.83811 -3756.03561 0.00000 -2486.62631 0.00000 DYNA PRESS> 0.00000 -1235.80248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 772900 UPDECI: Nonbond update at step 772920 UPDECI: Nonbond update at step 772940 UPDECI: Nonbond update at step 772960 UPDECI: Nonbond update at step 772980 DYNA> 773000 1546.00000 -3787.80702 2059.02507 -5846.83209 301.77619 DYNA PROP> 21.30862 -3767.15093 2117.62707 20.65608 1607.30731 DYNA INTERN> 672.77800 954.37924 0.00000 384.42023 284.70227 DYNA EXTERN> -1896.92324 -3747.82172 0.00000 -2498.36687 0.00000 DYNA PRESS> 0.00000 -1071.53821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1546.00000 -3788.05831 2043.36474 -5831.42305 299.48097 AVER PROP> 21.51057 -3768.14769 2103.09775 19.91062 2060.95116 AVER INTERN> 680.81769 935.40741 0.00000 379.00696 306.32641 AVER EXTERN> -1880.65067 -3734.97071 0.00000 -2517.36014 0.00000 AVER PRESS> 0.00000 -1373.96744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1546.00000 1.45260 23.83041 24.61216 3.49265 FLUC PROP> 0.20778 0.94526 23.20687 1.15188 716.53091 FLUC INTERN> 16.83516 20.20652 0.00000 9.98368 12.80605 FLUC EXTERN> 17.01071 20.57000 0.00000 14.69879 0.00000 FLUC PRESS> 0.00000 477.68727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04893739E-03 3.04893739E-03 E AT STEP 0 : -3769.6737 -3769.6737 CORR. COEFFICIENT : 0.93112283 0.93112283 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 773000 1546.00000 -3787.80702 2059.02507 -5846.83209 301.77619 DYNA PROP> 21.30862 -3766.86965 2117.62707 20.93737 1607.30731 DYNA INTERN> 672.77800 954.37924 0.00000 384.42023 284.70227 DYNA EXTERN> -1896.92324 -3747.82172 0.00000 -2498.36687 0.00000 DYNA PRESS> 0.00000 -1071.53821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773000 UPDECI: Nonbond update at step 773020 UPDECI: Nonbond update at step 773040 UPDECI: Nonbond update at step 773060 UPDECI: Nonbond update at step 773080 DYNA> 773100 1546.20000 -3787.55991 2057.21439 -5844.77430 301.51081 DYNA PROP> 21.21060 -3766.99578 2115.63597 20.56413 2459.43320 DYNA INTERN> 675.93609 903.55595 0.00000 391.21925 312.40486 DYNA EXTERN> -1903.11807 -3700.01225 0.00000 -2524.76014 0.00000 DYNA PRESS> 0.00000 -1639.62213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773100 UPDECI: Nonbond update at step 773120 UPDECI: Nonbond update at step 773140 UPDECI: Nonbond update at step 773160 UPDECI: Nonbond update at step 773180 DYNA> 773200 1546.40000 -3788.46802 2050.96697 -5839.43499 300.59517 DYNA PROP> 21.19418 -3767.28629 2109.18878 21.18173 2448.89821 DYNA INTERN> 677.14789 924.24109 0.00000 377.21097 310.87108 DYNA EXTERN> -1857.15269 -3753.91182 0.00000 -2517.84151 0.00000 DYNA PRESS> 0.00000 -1632.59880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 773200 1546.40000 -3788.46802 2050.96697 -5839.43499 300.59517 DYNA PROP> 21.19418 -3770.19499 2109.18878 18.27304 2448.89821 DYNA INTERN> 677.14789 924.24109 0.00000 377.21097 310.87108 DYNA EXTERN> -1857.15269 -3753.91182 0.00000 -2517.84151 0.00000 DYNA PRESS> 0.00000 -1632.59880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773200 UPDECI: Nonbond update at step 773220 UPDECI: Nonbond update at step 773240 UPDECI: Nonbond update at step 773260 UPDECI: Nonbond update at step 773280 DYNA> 773300 1546.60000 -3786.08653 2055.56022 -5841.64675 301.26837 DYNA PROP> 21.52774 -3766.79296 2115.72247 19.29358 633.48369 DYNA INTERN> 675.89655 935.60882 0.00000 397.69219 300.44929 DYNA EXTERN> -1880.51313 -3766.12016 0.00000 -2504.66031 0.00000 DYNA PRESS> 0.00000 -422.32246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773300 UPDECI: Nonbond update at step 773320 UPDECI: Nonbond update at step 773340 UPDECI: Nonbond update at step 773360 UPDECI: Nonbond update at step 773380 DYNA> 773400 1546.80000 -3786.22335 2080.56557 -5866.78892 304.93322 DYNA PROP> 21.55740 -3767.09499 2140.69951 19.12835 3660.18850 DYNA INTERN> 686.95229 927.76412 0.00000 383.61152 293.82914 DYNA EXTERN> -1885.21204 -3772.00406 0.00000 -2501.72988 0.00000 DYNA PRESS> 0.00000 -2440.12566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99309 OLD TEMPERATURE - 304.9332 NEW TEMPERATURE - 300.7350 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608940E-02 -1.12755509E-02 53.840053 VELOCITY : 5.59074242E-14 5.22789652E-14 9.25018808E-05 ANGULAR MOMENTUM : 2.0266629 -12.519282 -1.81103009E-09 KINETIC ENERGY : 1.21248164E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 773400 1546.80000 -3814.86805 2051.92087 -5866.78892 300.73498 DYNA PROP> 21.55740 -3794.83241 2112.04687 20.03563 3656.63822 DYNA INTERN> 686.95229 927.76412 0.00000 383.61152 293.82914 DYNA EXTERN> -1885.21204 -3772.00406 0.00000 -2501.72988 0.00000 DYNA PRESS> 0.00000 -2437.75881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773400 UPDECI: Nonbond update at step 773420 UPDECI: Nonbond update at step 773440 UPDECI: Nonbond update at step 773460 UPDECI: Nonbond update at step 773480 DYNA> 773500 1547.00000 -3817.90773 2102.60388 -5920.51161 308.16322 DYNA PROP> 20.88492 -3795.28730 2158.86186 22.62042 1674.79092 DYNA INTERN> 631.46950 923.33824 0.00000 372.84674 317.58202 DYNA EXTERN> -1927.83838 -3739.37625 0.00000 -2498.53347 0.00000 DYNA PRESS> 0.00000 -1116.52728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773500 UPDECI: Nonbond update at step 773520 UPDECI: Nonbond update at step 773540 UPDECI: Nonbond update at step 773560 UPDECI: Nonbond update at step 773580 DYNA> 773600 1547.20000 -3811.56485 1978.91500 -5790.47985 290.03505 DYNA PROP> 22.16592 -3795.52705 2041.04482 16.03779 1290.96410 DYNA INTERN> 704.77924 971.63847 0.00000 376.72261 313.82912 DYNA EXTERN> -1876.10234 -3780.41069 0.00000 -2500.93627 0.00000 DYNA PRESS> 0.00000 -860.64273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 773600 1547.20000 -3811.56485 1978.91500 -5790.47985 290.03505 DYNA PROP> 22.16592 -3790.32053 2041.04482 21.24431 1290.96410 DYNA INTERN> 704.77924 971.63847 0.00000 376.72261 313.82912 DYNA EXTERN> -1876.10234 -3780.41069 0.00000 -2500.93627 0.00000 DYNA PRESS> 0.00000 -860.64273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773600 UPDECI: Nonbond update at step 773620 UPDECI: Nonbond update at step 773640 UPDECI: Nonbond update at step 773660 UPDECI: Nonbond update at step 773680 DYNA> 773700 1547.40000 -3814.28390 1994.57425 -5808.85815 292.33011 DYNA PROP> 21.53693 -3795.95987 2055.00953 18.32403 3073.56330 DYNA INTERN> 692.88725 954.35582 0.00000 370.27187 283.25920 DYNA EXTERN> -1888.38849 -3697.88877 0.00000 -2523.35503 0.00000 DYNA PRESS> 0.00000 -2049.04220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773700 UPDECI: Nonbond update at step 773720 UPDECI: Nonbond update at step 773740 UPDECI: Nonbond update at step 773760 UPDECI: Nonbond update at step 773780 DYNA> 773800 1547.60000 -3816.56256 2036.77870 -5853.34126 298.51570 DYNA PROP> 21.14681 -3795.77031 2094.79252 20.79225 1966.54339 DYNA INTERN> 665.50261 924.70615 0.00000 364.57868 324.26152 DYNA EXTERN> -1889.22611 -3730.47626 0.00000 -2512.68785 0.00000 DYNA PRESS> 0.00000 -1311.02892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 773800 1547.60000 -3816.56256 2036.77870 -5853.34126 298.51570 DYNA PROP> 21.14681 -3794.94719 2094.79252 21.61537 1966.54339 DYNA INTERN> 665.50261 924.70615 0.00000 364.57868 324.26152 DYNA EXTERN> -1889.22611 -3730.47626 0.00000 -2512.68785 0.00000 DYNA PRESS> 0.00000 -1311.02892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773800 UPDECI: Nonbond update at step 773820 UPDECI: Nonbond update at step 773840 UPDECI: Nonbond update at step 773860 UPDECI: Nonbond update at step 773880 DYNA> 773900 1547.80000 -3815.97104 2016.83105 -5832.80209 295.59212 DYNA PROP> 21.40526 -3796.01827 2075.69008 19.95277 2093.57934 DYNA INTERN> 679.31503 947.26267 0.00000 354.24165 304.46364 DYNA EXTERN> -1882.43438 -3714.21942 0.00000 -2521.43127 0.00000 DYNA PRESS> 0.00000 -1395.71956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 773900 UPDECI: Nonbond update at step 773920 UPDECI: Nonbond update at step 773940 UPDECI: Nonbond update at step 773960 UPDECI: Nonbond update at step 773980 DYNA> 774000 1548.00000 -3814.62092 2047.16873 -5861.78965 300.03849 DYNA PROP> 21.45093 -3795.96790 2106.86573 18.65301 2098.02824 DYNA INTERN> 648.31043 947.93197 0.00000 372.12814 300.61248 DYNA EXTERN> -1893.28181 -3717.02338 0.00000 -2520.46749 0.00000 DYNA PRESS> 0.00000 -1398.68549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1548.00000 -3803.91680 2040.36576 -5844.28256 299.04143 AVER PROP> 21.44368 -3784.19456 2099.53797 19.72224 2127.35391 AVER INTERN> 677.61547 937.83159 0.00000 373.78839 305.35190 AVER EXTERN> -1887.38919 -3740.39861 0.00000 -2511.08212 0.00000 AVER PRESS> 0.00000 -1418.23594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1548.00000 13.94819 26.94620 24.59084 3.94931 FLUC PROP> 0.21730 13.98718 26.47427 1.18197 822.25691 FLUC INTERN> 18.75749 21.33137 0.00000 13.86536 12.54726 FLUC EXTERN> 19.36776 24.28958 0.00000 10.48745 0.00000 FLUC PRESS> 0.00000 548.17127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.12022380E-02 -4.12022380E-02 E AT STEP 0 : -3763.5728 -3763.5728 CORR. COEFFICIENT : -0.85035424 -0.85035424 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 774000 1548.00000 -3814.62092 2047.16873 -5861.78965 300.03849 DYNA PROP> 21.45093 -3795.87901 2106.86573 18.74191 2098.02824 DYNA INTERN> 648.31043 947.93197 0.00000 372.12814 300.61248 DYNA EXTERN> -1893.28181 -3717.02338 0.00000 -2520.46749 0.00000 DYNA PRESS> 0.00000 -1398.68549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774000 UPDECI: Nonbond update at step 774020 UPDECI: Nonbond update at step 774040 UPDECI: Nonbond update at step 774060 UPDECI: Nonbond update at step 774080 DYNA> 774100 1548.20000 -3813.50505 2026.76131 -5840.26636 297.04753 DYNA PROP> 21.45997 -3795.15006 2087.18787 18.35499 2485.38422 DYNA INTERN> 681.38655 950.62704 0.00000 368.44608 298.60171 DYNA EXTERN> -1892.27848 -3741.64807 0.00000 -2505.40118 0.00000 DYNA PRESS> 0.00000 -1656.92281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774100 UPDECI: Nonbond update at step 774120 UPDECI: Nonbond update at step 774140 UPDECI: Nonbond update at step 774160 UPDECI: Nonbond update at step 774180 DYNA> 774200 1548.40000 -3816.74547 2077.73995 -5894.48542 304.51909 DYNA PROP> 20.97476 -3795.69030 2134.82518 21.05516 1742.58310 DYNA INTERN> 659.27844 900.11657 0.00000 393.60011 291.35597 DYNA EXTERN> -1877.55021 -3752.19965 0.00000 -2509.08665 0.00000 DYNA PRESS> 0.00000 -1161.72207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 774200 1548.40000 -3816.74547 2077.73995 -5894.48542 304.51909 DYNA PROP> 20.97476 -3794.76457 2134.82518 21.98090 1742.58310 DYNA INTERN> 659.27844 900.11657 0.00000 393.60011 291.35597 DYNA EXTERN> -1877.55021 -3752.19965 0.00000 -2509.08665 0.00000 DYNA PRESS> 0.00000 -1161.72207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774200 UPDECI: Nonbond update at step 774220 UPDECI: Nonbond update at step 774240 UPDECI: Nonbond update at step 774260 UPDECI: Nonbond update at step 774280 DYNA> 774300 1548.60000 -3817.09179 2030.82364 -5847.91543 297.64291 DYNA PROP> 21.08406 -3796.17123 2088.01271 20.92057 2462.14490 DYNA INTERN> 655.65012 949.08777 0.00000 382.86852 308.69162 DYNA EXTERN> -1892.42294 -3721.26186 0.00000 -2530.52866 0.00000 DYNA PRESS> 0.00000 -1641.42993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774300 UPDECI: Nonbond update at step 774320 UPDECI: Nonbond update at step 774340 UPDECI: Nonbond update at step 774360 UPDECI: Nonbond update at step 774380 DYNA> 774400 1548.80000 -3814.48179 2014.28351 -5828.76530 295.21875 DYNA PROP> 21.46430 -3795.61101 2073.62022 18.87078 1765.59563 DYNA INTERN> 691.40712 935.23971 0.00000 374.82465 309.20258 DYNA EXTERN> -1905.56691 -3708.57733 0.00000 -2525.29511 0.00000 DYNA PRESS> 0.00000 -1177.06376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 774400 1548.80000 -3814.48179 2014.28351 -5828.76530 295.21875 DYNA PROP> 21.46430 -3789.37898 2073.62022 25.10282 1765.59563 DYNA INTERN> 691.40712 935.23971 0.00000 374.82465 309.20258 DYNA EXTERN> -1905.56691 -3708.57733 0.00000 -2525.29511 0.00000 DYNA PRESS> 0.00000 -1177.06376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774400 UPDECI: Nonbond update at step 774420 UPDECI: Nonbond update at step 774440 UPDECI: Nonbond update at step 774460 UPDECI: Nonbond update at step 774480 DYNA> 774500 1549.00000 -3815.21346 2013.07313 -5828.28658 295.04135 DYNA PROP> 21.46792 -3795.27780 2071.44856 19.93566 2779.25063 DYNA INTERN> 696.73361 922.15197 0.00000 366.96534 288.92037 DYNA EXTERN> -1870.40948 -3708.34370 0.00000 -2524.30469 0.00000 DYNA PRESS> 0.00000 -1852.83375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774500 UPDECI: Nonbond update at step 774520 UPDECI: Nonbond update at step 774540 UPDECI: Nonbond update at step 774560 UPDECI: Nonbond update at step 774580 DYNA> 774600 1549.20000 -3814.12468 2046.86319 -5860.98787 299.99371 DYNA PROP> 21.37391 -3795.02236 2105.57700 19.10232 1594.48873 DYNA INTERN> 675.70144 901.75064 0.00000 377.12723 296.50480 DYNA EXTERN> -1881.64247 -3723.06232 0.00000 -2507.36718 0.00000 DYNA PRESS> 0.00000 -1062.99249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 774600 1549.20000 -3814.12468 2046.86319 -5860.98787 299.99371 DYNA PROP> 21.37391 -3793.49598 2105.57700 20.62869 1594.48873 DYNA INTERN> 675.70144 901.75064 0.00000 377.12723 296.50480 DYNA EXTERN> -1881.64247 -3723.06232 0.00000 -2507.36718 0.00000 DYNA PRESS> 0.00000 -1062.99249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774600 UPDECI: Nonbond update at step 774620 UPDECI: Nonbond update at step 774640 UPDECI: Nonbond update at step 774660 UPDECI: Nonbond update at step 774680 DYNA> 774700 1549.40000 -3815.13469 2031.33407 -5846.46876 297.71772 DYNA PROP> 21.31846 -3795.13069 2089.41712 20.00400 2253.92577 DYNA INTERN> 690.85520 912.10306 0.00000 381.27473 299.85559 DYNA EXTERN> -1872.57984 -3750.08056 0.00000 -2507.89694 0.00000 DYNA PRESS> 0.00000 -1502.61718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774700 UPDECI: Nonbond update at step 774720 UPDECI: Nonbond update at step 774740 UPDECI: Nonbond update at step 774760 UPDECI: Nonbond update at step 774780 DYNA> 774800 1549.60000 -3814.94345 2022.80418 -5837.74763 296.46756 DYNA PROP> 21.45723 -3795.80850 2081.55224 19.13495 1790.81681 DYNA INTERN> 672.35660 960.42555 0.00000 377.65018 271.51647 DYNA EXTERN> -1915.76515 -3675.95059 0.00000 -2527.98069 0.00000 DYNA PRESS> 0.00000 -1193.87788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 774800 1549.60000 -3814.94345 2022.80418 -5837.74763 296.46756 DYNA PROP> 21.45723 -3797.46019 2081.55224 17.48326 1790.81681 DYNA INTERN> 672.35660 960.42555 0.00000 377.65018 271.51647 DYNA EXTERN> -1915.76515 -3675.95059 0.00000 -2527.98069 0.00000 DYNA PRESS> 0.00000 -1193.87788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774800 UPDECI: Nonbond update at step 774820 UPDECI: Nonbond update at step 774840 UPDECI: Nonbond update at step 774860 UPDECI: Nonbond update at step 774880 DYNA> 774900 1549.80000 -3815.13179 2018.40561 -5833.53740 295.82289 DYNA PROP> 21.23334 -3795.48587 2076.79250 19.64592 1857.54923 DYNA INTERN> 660.07394 947.75920 0.00000 389.64544 312.89856 DYNA EXTERN> -1874.96221 -3754.52720 0.00000 -2514.42514 0.00000 DYNA PRESS> 0.00000 -1238.36616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 774900 UPDECI: Nonbond update at step 774920 UPDECI: Nonbond update at step 774940 UPDECI: Nonbond update at step 774960 UPDECI: Nonbond update at step 774980 DYNA> 775000 1550.00000 -3814.24180 2018.79154 -5833.03335 295.87946 DYNA PROP> 21.38780 -3795.40168 2077.30500 18.84012 927.79261 DYNA INTERN> 631.79016 950.40802 0.00000 400.98955 313.48984 DYNA EXTERN> -1853.48396 -3758.12891 0.00000 -2518.09805 0.00000 DYNA PRESS> 0.00000 -618.52841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1550.00000 -3815.09378 2024.61369 -5839.70747 296.73277 AVER PROP> 21.34125 -3795.55433 2083.22808 19.53944 2073.48360 AVER INTERN> 668.48400 935.82330 0.00000 379.48194 300.03960 AVER EXTERN> -1881.85023 -3723.95389 0.00000 -2517.73219 0.00000 AVER PRESS> 0.00000 -1382.32240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1550.00000 1.10990 24.17512 24.87892 3.54317 FLUC PROP> 0.20659 0.37757 23.54389 1.13649 815.26024 FLUC INTERN> 17.49677 18.71476 0.00000 13.34966 11.79726 FLUC EXTERN> 18.53124 19.26730 0.00000 8.39628 0.00000 FLUC PRESS> 0.00000 543.50682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.00693534E-04 1.00693534E-04 E AT STEP 0 : -3795.6047 -3795.6047 CORR. COEFFICIENT : 7.69859165E-02 7.69859165E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 775000 1550.00000 -3814.24180 2018.79154 -5833.03335 295.87946 DYNA PROP> 21.38780 -3792.76265 2077.30500 21.47915 927.79261 DYNA INTERN> 631.79016 950.40802 0.00000 400.98955 313.48984 DYNA EXTERN> -1853.48396 -3758.12891 0.00000 -2518.09805 0.00000 DYNA PRESS> 0.00000 -618.52841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775000 UPDECI: Nonbond update at step 775020 UPDECI: Nonbond update at step 775040 UPDECI: Nonbond update at step 775060 UPDECI: Nonbond update at step 775080 DYNA> 775100 1550.20000 -3816.39003 2056.28454 -5872.67457 301.37453 DYNA PROP> 20.92384 -3795.69823 2113.12196 20.69180 1733.88865 DYNA INTERN> 638.05036 964.00337 0.00000 376.82634 300.94172 DYNA EXTERN> -1877.26753 -3746.29141 0.00000 -2528.93743 0.00000 DYNA PRESS> 0.00000 -1155.92577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775100 UPDECI: Nonbond update at step 775120 UPDECI: Nonbond update at step 775140 UPDECI: Nonbond update at step 775160 UPDECI: Nonbond update at step 775180 DYNA> 775200 1550.40000 -3815.94438 2047.29640 -5863.24078 300.05721 DYNA PROP> 20.99044 -3796.21174 2104.52417 19.73264 1507.37987 DYNA INTERN> 654.57149 920.32961 0.00000 390.71562 307.19914 DYNA EXTERN> -1854.64873 -3747.23806 0.00000 -2534.16985 0.00000 DYNA PRESS> 0.00000 -1004.91991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 775200 1550.40000 -3815.94438 2047.29640 -5863.24078 300.05721 DYNA PROP> 20.99044 -3803.94913 2104.52417 11.99525 1507.37987 DYNA INTERN> 654.57149 920.32961 0.00000 390.71562 307.19914 DYNA EXTERN> -1854.64873 -3747.23806 0.00000 -2534.16985 0.00000 DYNA PRESS> 0.00000 -1004.91991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775200 UPDECI: Nonbond update at step 775220 UPDECI: Nonbond update at step 775240 UPDECI: Nonbond update at step 775260 UPDECI: Nonbond update at step 775280 DYNA> 775300 1550.60000 -3816.19729 2049.23576 -5865.43304 300.34144 DYNA PROP> 21.31416 -3796.75126 2106.51452 19.44603 2009.87768 DYNA INTERN> 664.21872 893.78530 0.00000 407.18524 301.98651 DYNA EXTERN> -1840.49307 -3760.42588 0.00000 -2531.68987 0.00000 DYNA PRESS> 0.00000 -1339.91845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775300 UPDECI: Nonbond update at step 775320 UPDECI: Nonbond update at step 775340 UPDECI: Nonbond update at step 775360 UPDECI: Nonbond update at step 775380 DYNA> 775400 1550.80000 -3815.68991 2066.33170 -5882.02160 302.84707 DYNA PROP> 21.25023 -3796.54608 2123.82583 19.14383 2413.72542 DYNA INTERN> 673.29892 918.67125 0.00000 365.62513 302.13584 DYNA EXTERN> -1866.90866 -3725.32942 0.00000 -2549.51465 0.00000 DYNA PRESS> 0.00000 -1609.15028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 775400 1550.80000 -3815.68991 2066.33170 -5882.02160 302.84707 DYNA PROP> 21.25023 -3788.42911 2123.82583 27.26080 2413.72542 DYNA INTERN> 673.29892 918.67125 0.00000 365.62513 302.13584 DYNA EXTERN> -1866.90866 -3725.32942 0.00000 -2549.51465 0.00000 DYNA PRESS> 0.00000 -1609.15028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775400 UPDECI: Nonbond update at step 775420 UPDECI: Nonbond update at step 775440 UPDECI: Nonbond update at step 775460 UPDECI: Nonbond update at step 775480 DYNA> 775500 1551.00000 -3816.28068 2070.88318 -5887.16385 303.51415 DYNA PROP> 20.86928 -3795.57464 2126.96545 20.70603 2813.44508 DYNA INTERN> 654.38390 898.36175 0.00000 402.29312 297.11965 DYNA EXTERN> -1865.25448 -3733.64186 0.00000 -2540.42593 0.00000 DYNA PRESS> 0.00000 -1875.63005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775500 UPDECI: Nonbond update at step 775520 UPDECI: Nonbond update at step 775540 UPDECI: Nonbond update at step 775560 UPDECI: Nonbond update at step 775580 DYNA> 775600 1551.20000 -3812.89627 2043.09755 -5855.99382 299.44181 DYNA PROP> 21.46358 -3795.34221 2102.35573 17.55406 3286.99017 DYNA INTERN> 686.45782 936.69135 0.00000 387.30732 288.45273 DYNA EXTERN> -1893.51464 -3727.33782 0.00000 -2534.05058 0.00000 DYNA PRESS> 0.00000 -2191.32678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 775600 1551.20000 -3812.89627 2043.09755 -5855.99382 299.44181 DYNA PROP> 21.46358 -3794.75161 2102.35573 18.14466 3286.99017 DYNA INTERN> 686.45782 936.69135 0.00000 387.30732 288.45273 DYNA EXTERN> -1893.51464 -3727.33782 0.00000 -2534.05058 0.00000 DYNA PRESS> 0.00000 -2191.32678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775600 UPDECI: Nonbond update at step 775620 UPDECI: Nonbond update at step 775640 UPDECI: Nonbond update at step 775660 UPDECI: Nonbond update at step 775680 DYNA> 775700 1551.40000 -3813.90627 2061.39213 -5875.29840 302.12311 DYNA PROP> 21.32370 -3794.51836 2119.32325 19.38790 1153.14122 DYNA INTERN> 667.76281 917.40093 0.00000 376.63702 296.37827 DYNA EXTERN> -1845.23341 -3775.97924 0.00000 -2512.26477 0.00000 DYNA PRESS> 0.00000 -768.76081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775700 UPDECI: Nonbond update at step 775720 UPDECI: Nonbond update at step 775740 UPDECI: Nonbond update at step 775760 UPDECI: Nonbond update at step 775780 DYNA> 775800 1551.60000 -3814.02254 2058.13076 -5872.15331 301.64512 DYNA PROP> 21.23122 -3794.89768 2115.92994 19.12487 2371.15569 DYNA INTERN> 661.58636 941.33538 0.00000 379.55863 274.02010 DYNA EXTERN> -1875.53447 -3744.24777 0.00000 -2508.87153 0.00000 DYNA PRESS> 0.00000 -1580.77046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 775800 1551.60000 -3814.02254 2058.13076 -5872.15331 301.64512 DYNA PROP> 21.23122 -3796.99685 2115.92994 17.02569 2371.15569 DYNA INTERN> 661.58636 941.33538 0.00000 379.55863 274.02010 DYNA EXTERN> -1875.53447 -3744.24777 0.00000 -2508.87153 0.00000 DYNA PRESS> 0.00000 -1580.77046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775800 UPDECI: Nonbond update at step 775820 UPDECI: Nonbond update at step 775840 UPDECI: Nonbond update at step 775860 UPDECI: Nonbond update at step 775880 DYNA> 775900 1551.80000 -3816.02173 2039.19639 -5855.21811 298.87005 DYNA PROP> 20.81730 -3794.37572 2094.57350 21.64600 2000.99254 DYNA INTERN> 626.02967 934.80193 0.00000 397.41447 296.21500 DYNA EXTERN> -1912.49400 -3668.32118 0.00000 -2528.86399 0.00000 DYNA PRESS> 0.00000 -1333.99503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 775900 UPDECI: Nonbond update at step 775920 UPDECI: Nonbond update at step 775940 UPDECI: Nonbond update at step 775960 UPDECI: Nonbond update at step 775980 DYNA> 776000 1552.00000 -3813.55310 2053.66707 -5867.22017 300.99091 DYNA PROP> 21.14883 -3794.28958 2110.93836 19.26352 1775.86505 DYNA INTERN> 652.82372 913.81895 0.00000 381.39120 297.54677 DYNA EXTERN> -1853.66666 -3732.42193 0.00000 -2526.71222 0.00000 DYNA PRESS> 0.00000 -1183.91003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1552.00000 -3814.66407 2034.71201 -5849.37608 298.21280 AVER PROP> 21.18149 -3795.43407 2092.40614 19.23000 2067.78852 AVER INTERN> 661.81464 931.62342 0.00000 385.88111 302.70050 AVER EXTERN> -1866.84339 -3734.68770 0.00000 -2529.86467 0.00000 AVER PRESS> 0.00000 -1378.52568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1552.00000 1.30404 25.40656 26.00188 3.72365 FLUC PROP> 0.19622 0.84268 24.86807 1.09619 786.92859 FLUC INTERN> 17.55836 20.38911 0.00000 12.93453 12.41905 FLUC EXTERN> 17.51315 18.88314 0.00000 11.34418 0.00000 FLUC PRESS> 0.00000 524.61906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21729029E-03 2.21729029E-03 E AT STEP 0 : -3796.5438 -3796.5438 CORR. COEFFICIENT : 0.75957470 0.75957470 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 776000 1552.00000 -3813.55310 2053.66707 -5867.22017 300.99091 DYNA PROP> 21.14883 -3797.17115 2110.93836 16.38195 1775.86505 DYNA INTERN> 652.82372 913.81895 0.00000 381.39120 297.54677 DYNA EXTERN> -1853.66666 -3732.42193 0.00000 -2526.71222 0.00000 DYNA PRESS> 0.00000 -1183.91003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776000 UPDECI: Nonbond update at step 776020 UPDECI: Nonbond update at step 776040 UPDECI: Nonbond update at step 776060 UPDECI: Nonbond update at step 776080 DYNA> 776100 1552.20000 -3814.04260 2040.03371 -5854.07631 298.99277 DYNA PROP> 20.99190 -3794.61739 2096.85035 19.42521 1367.31724 DYNA INTERN> 654.89501 911.75541 0.00000 402.71604 296.87546 DYNA EXTERN> -1865.93676 -3718.70242 0.00000 -2535.67906 0.00000 DYNA PRESS> 0.00000 -911.54482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776100 UPDECI: Nonbond update at step 776120 UPDECI: Nonbond update at step 776140 UPDECI: Nonbond update at step 776160 UPDECI: Nonbond update at step 776180 DYNA> 776200 1552.40000 -3815.50931 2071.26766 -5886.77697 303.57050 DYNA PROP> 21.15084 -3795.05003 2127.72002 20.45928 3014.02846 DYNA INTERN> 670.88448 900.63878 0.00000 391.51681 293.33723 DYNA EXTERN> -1878.99369 -3733.40114 0.00000 -2530.75943 0.00000 DYNA PRESS> 0.00000 -2009.35231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 776200 1552.40000 -3815.50931 2071.26766 -5886.77697 303.57050 DYNA PROP> 21.15084 -3792.23813 2127.72002 23.27118 3014.02846 DYNA INTERN> 670.88448 900.63878 0.00000 391.51681 293.33723 DYNA EXTERN> -1878.99369 -3733.40114 0.00000 -2530.75943 0.00000 DYNA PRESS> 0.00000 -2009.35231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776200 UPDECI: Nonbond update at step 776220 UPDECI: Nonbond update at step 776240 UPDECI: Nonbond update at step 776260 UPDECI: Nonbond update at step 776280 DYNA> 776300 1552.60000 -3815.04071 2022.96301 -5838.00372 296.49084 DYNA PROP> 21.24504 -3795.65298 2081.12104 19.38774 2646.22061 DYNA INTERN> 655.42023 959.99092 0.00000 379.77567 319.10860 DYNA EXTERN> -1880.63271 -3726.89317 0.00000 -2544.77325 0.00000 DYNA PRESS> 0.00000 -1764.14707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776300 UPDECI: Nonbond update at step 776320 UPDECI: Nonbond update at step 776340 UPDECI: Nonbond update at step 776360 UPDECI: Nonbond update at step 776380 DYNA> 776400 1552.80000 -3815.66162 2027.85918 -5843.52079 297.20843 DYNA PROP> 21.07949 -3795.54402 2085.58146 20.11760 387.60451 DYNA INTERN> 626.62214 940.96800 0.00000 390.12618 287.49623 DYNA EXTERN> -1842.10572 -3717.03392 0.00000 -2529.59370 0.00000 DYNA PRESS> 0.00000 -258.40301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 776400 1552.80000 -3815.66162 2027.85918 -5843.52079 297.20843 DYNA PROP> 21.07949 -3798.25027 2085.58146 17.41135 387.60451 DYNA INTERN> 626.62214 940.96800 0.00000 390.12618 287.49623 DYNA EXTERN> -1842.10572 -3717.03392 0.00000 -2529.59370 0.00000 DYNA PRESS> 0.00000 -258.40301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776400 UPDECI: Nonbond update at step 776420 UPDECI: Nonbond update at step 776440 UPDECI: Nonbond update at step 776460 UPDECI: Nonbond update at step 776480 DYNA> 776500 1553.00000 -3813.73697 1983.83490 -5797.57187 290.75612 DYNA PROP> 21.65422 -3795.19403 2043.57923 18.54295 1666.87619 DYNA INTERN> 666.84970 952.59702 0.00000 378.54601 300.89551 DYNA EXTERN> -1844.14980 -3717.88972 0.00000 -2534.42060 0.00000 DYNA PRESS> 0.00000 -1111.25079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776500 UPDECI: Nonbond update at step 776520 UPDECI: Nonbond update at step 776540 UPDECI: Nonbond update at step 776560 UPDECI: Nonbond update at step 776580 DYNA> 776600 1553.20000 -3817.53615 2066.08747 -5883.62362 302.81127 DYNA PROP> 20.84748 -3795.32055 2122.06456 22.21559 1251.81445 DYNA INTERN> 638.87595 909.50126 0.00000 393.17533 296.22443 DYNA EXTERN> -1859.00250 -3715.60737 0.00000 -2546.79072 0.00000 DYNA PRESS> 0.00000 -834.54297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 776600 1553.20000 -3817.53615 2066.08747 -5883.62362 302.81127 DYNA PROP> 20.84748 -3800.50897 2122.06456 17.02718 1251.81445 DYNA INTERN> 638.87595 909.50126 0.00000 393.17533 296.22443 DYNA EXTERN> -1859.00250 -3715.60737 0.00000 -2546.79072 0.00000 DYNA PRESS> 0.00000 -834.54297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776600 UPDECI: Nonbond update at step 776620 UPDECI: Nonbond update at step 776640 UPDECI: Nonbond update at step 776660 UPDECI: Nonbond update at step 776680 DYNA> 776700 1553.40000 -3815.55919 2031.05308 -5846.61227 297.67654 DYNA PROP> 21.03663 -3794.49010 2088.02437 21.06909 1457.07422 DYNA INTERN> 647.59842 909.67403 0.00000 400.04355 303.24205 DYNA EXTERN> -1838.18489 -3736.02921 0.00000 -2532.95622 0.00000 DYNA PRESS> 0.00000 -971.38282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776700 UPDECI: Nonbond update at step 776720 UPDECI: Nonbond update at step 776740 UPDECI: Nonbond update at step 776760 UPDECI: Nonbond update at step 776780 DYNA> 776800 1553.60000 -3813.65879 2037.95874 -5851.61754 298.68865 DYNA PROP> 21.35898 -3793.64956 2096.36010 20.00924 3197.08157 DYNA INTERN> 687.79907 910.72956 0.00000 388.70507 291.74991 DYNA EXTERN> -1872.67488 -3728.57474 0.00000 -2529.35154 0.00000 DYNA PRESS> 0.00000 -2131.38771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 776800 1553.60000 -3813.65879 2037.95874 -5851.61754 298.68865 DYNA PROP> 21.35898 -3790.21036 2096.36010 23.44844 3197.08157 DYNA INTERN> 687.79907 910.72956 0.00000 388.70507 291.74991 DYNA EXTERN> -1872.67488 -3728.57474 0.00000 -2529.35154 0.00000 DYNA PRESS> 0.00000 -2131.38771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776800 UPDECI: Nonbond update at step 776820 UPDECI: Nonbond update at step 776840 UPDECI: Nonbond update at step 776860 UPDECI: Nonbond update at step 776880 DYNA> 776900 1553.80000 -3813.03313 2027.37164 -5840.40477 297.13698 DYNA PROP> 21.44040 -3793.68434 2086.55109 19.34879 3001.07871 DYNA INTERN> 700.62254 904.07048 0.00000 395.54242 278.24652 DYNA EXTERN> -1863.96990 -3741.64004 0.00000 -2513.27678 0.00000 DYNA PRESS> 0.00000 -2000.71914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 776900 UPDECI: Nonbond update at step 776920 UPDECI: Nonbond update at step 776940 UPDECI: Nonbond update at step 776960 UPDECI: Nonbond update at step 776980 DYNA> 777000 1554.00000 -3812.89448 2022.89834 -5835.79283 296.48136 DYNA PROP> 21.52853 -3794.22968 2082.59492 18.66481 2242.93583 DYNA INTERN> 698.31835 928.11835 0.00000 389.95077 291.67623 DYNA EXTERN> -1903.33205 -3726.54143 0.00000 -2513.98305 0.00000 DYNA PRESS> 0.00000 -1495.29055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1554.00000 -3814.14455 2027.80199 -5841.94653 297.20005 AVER PROP> 21.29125 -3794.71756 2086.08403 19.42699 2150.83835 AVER INTERN> 667.61881 928.94993 0.00000 384.15827 300.65235 AVER EXTERN> -1867.44706 -3722.40697 0.00000 -2533.47187 0.00000 AVER PRESS> 0.00000 -1433.89223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1554.00000 1.34766 25.90581 26.48340 3.79682 FLUC PROP> 0.25106 0.73985 25.25686 1.26624 718.36908 FLUC INTERN> 18.49077 21.77867 0.00000 11.30885 11.93742 FLUC EXTERN> 19.52823 25.01348 0.00000 10.31615 0.00000 FLUC PRESS> 0.00000 478.91272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36040232E-03 1.36040232E-03 E AT STEP 0 : -3795.3984 -3795.3984 CORR. COEFFICIENT : 0.53079992 0.53079992 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 777000 1554.00000 -3812.89448 2022.89834 -5835.79283 296.48136 DYNA PROP> 21.52853 -3793.68935 2082.59492 19.20513 2242.93583 DYNA INTERN> 698.31835 928.11835 0.00000 389.95077 291.67623 DYNA EXTERN> -1903.33205 -3726.54143 0.00000 -2513.98305 0.00000 DYNA PRESS> 0.00000 -1495.29055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777000 UPDECI: Nonbond update at step 777020 UPDECI: Nonbond update at step 777040 UPDECI: Nonbond update at step 777060 UPDECI: Nonbond update at step 777080 DYNA> 777100 1554.20000 -3810.41949 2019.06201 -5829.48150 295.91910 DYNA PROP> 21.75748 -3792.72605 2079.23300 17.69344 1713.72840 DYNA INTERN> 702.85502 921.68529 0.00000 387.14837 290.96408 DYNA EXTERN> -1886.45473 -3736.25684 0.00000 -2509.42268 0.00000 DYNA PRESS> 0.00000 -1142.48560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777100 UPDECI: Nonbond update at step 777120 UPDECI: Nonbond update at step 777140 UPDECI: Nonbond update at step 777160 UPDECI: Nonbond update at step 777180 DYNA> 777200 1554.40000 -3811.71717 2043.59394 -5855.31111 299.51456 DYNA PROP> 21.34579 -3792.00140 2101.74946 19.71577 1111.16880 DYNA INTERN> 679.53071 911.75070 0.00000 392.49336 294.61353 DYNA EXTERN> -1865.92670 -3763.31603 0.00000 -2504.45669 0.00000 DYNA PRESS> 0.00000 -740.77920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 777200 1554.40000 -3811.71717 2043.59394 -5855.31111 299.51456 DYNA PROP> 21.34579 -3793.63755 2101.74946 18.07962 1111.16880 DYNA INTERN> 679.53071 911.75070 0.00000 392.49336 294.61353 DYNA EXTERN> -1865.92670 -3763.31603 0.00000 -2504.45669 0.00000 DYNA PRESS> 0.00000 -740.77920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777200 UPDECI: Nonbond update at step 777220 UPDECI: Nonbond update at step 777240 UPDECI: Nonbond update at step 777260 UPDECI: Nonbond update at step 777280 DYNA> 777300 1554.60000 -3811.79374 2025.13128 -5836.92501 296.80863 DYNA PROP> 21.28549 -3792.53597 2083.47152 19.25776 3033.50671 DYNA INTERN> 665.51362 926.29718 0.00000 392.49006 322.93872 DYNA EXTERN> -1919.41974 -3711.21389 0.00000 -2513.53096 0.00000 DYNA PRESS> 0.00000 -2022.33781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777300 UPDECI: Nonbond update at step 777320 UPDECI: Nonbond update at step 777340 UPDECI: Nonbond update at step 777360 UPDECI: Nonbond update at step 777380 DYNA> 777400 1554.80000 -3815.73742 2067.84660 -5883.58402 303.06910 DYNA PROP> 20.95166 -3793.76767 2124.03733 21.96975 2077.68066 DYNA INTERN> 662.71296 911.35093 0.00000 393.52332 279.69687 DYNA EXTERN> -1879.26437 -3730.87177 0.00000 -2520.73196 0.00000 DYNA PRESS> 0.00000 -1385.12044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 777400 1554.80000 -3815.73742 2067.84660 -5883.58402 303.06910 DYNA PROP> 20.95166 -3799.15702 2124.03733 16.58040 2077.68066 DYNA INTERN> 662.71296 911.35093 0.00000 393.52332 279.69687 DYNA EXTERN> -1879.26437 -3730.87177 0.00000 -2520.73196 0.00000 DYNA PRESS> 0.00000 -1385.12044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777400 UPDECI: Nonbond update at step 777420 UPDECI: Nonbond update at step 777440 UPDECI: Nonbond update at step 777460 UPDECI: Nonbond update at step 777480 DYNA> 777500 1555.00000 -3812.32053 1999.68796 -5812.00849 293.07959 DYNA PROP> 21.49832 -3794.01618 2059.21285 18.30435 2784.45035 DYNA INTERN> 704.38567 916.83382 0.00000 386.57300 305.28329 DYNA EXTERN> -1888.43524 -3702.03323 0.00000 -2534.61582 0.00000 DYNA PRESS> 0.00000 -1856.30023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777500 UPDECI: Nonbond update at step 777520 UPDECI: Nonbond update at step 777540 UPDECI: Nonbond update at step 777560 UPDECI: Nonbond update at step 777580 DYNA> 777600 1555.20000 -3814.53518 2020.68048 -5835.21566 296.15630 DYNA PROP> 20.99474 -3793.52371 2077.28687 21.01147 1573.31768 DYNA INTERN> 634.82815 967.38266 0.00000 400.93604 305.02375 DYNA EXTERN> -1882.31407 -3727.64142 0.00000 -2533.43076 0.00000 DYNA PRESS> 0.00000 -1048.87845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 777600 1555.20000 -3814.53518 2020.68048 -5835.21566 296.15630 DYNA PROP> 20.99474 -3793.68993 2077.28687 20.84525 1573.31768 DYNA INTERN> 634.82815 967.38266 0.00000 400.93604 305.02375 DYNA EXTERN> -1882.31407 -3727.64142 0.00000 -2533.43076 0.00000 DYNA PRESS> 0.00000 -1048.87845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777600 UPDECI: Nonbond update at step 777620 UPDECI: Nonbond update at step 777640 UPDECI: Nonbond update at step 777660 UPDECI: Nonbond update at step 777680 DYNA> 777700 1555.40000 -3814.76047 1989.74260 -5804.50306 291.62197 DYNA PROP> 21.20812 -3794.53029 2047.11746 20.23018 2943.89294 DYNA INTERN> 674.73159 926.58073 0.00000 369.85642 308.37911 DYNA EXTERN> -1827.61053 -3714.64257 0.00000 -2541.79781 0.00000 DYNA PRESS> 0.00000 -1962.59530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777700 UPDECI: Nonbond update at step 777720 UPDECI: Nonbond update at step 777740 UPDECI: Nonbond update at step 777760 UPDECI: Nonbond update at step 777780 DYNA> 777800 1555.60000 -3814.22261 2028.84709 -5843.06969 297.35322 DYNA PROP> 21.37505 -3795.16880 2086.98686 19.05381 2543.76668 DYNA INTERN> 688.17902 932.28258 0.00000 365.48262 278.96977 DYNA EXTERN> -1846.39901 -3711.60662 0.00000 -2549.97806 0.00000 DYNA PRESS> 0.00000 -1695.84446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 777800 1555.60000 -3814.22261 2028.84709 -5843.06969 297.35322 DYNA PROP> 21.37505 -3799.83582 2086.98686 14.38678 2543.76668 DYNA INTERN> 688.17902 932.28258 0.00000 365.48262 278.96977 DYNA EXTERN> -1846.39901 -3711.60662 0.00000 -2549.97806 0.00000 DYNA PRESS> 0.00000 -1695.84446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777800 UPDECI: Nonbond update at step 777820 UPDECI: Nonbond update at step 777840 UPDECI: Nonbond update at step 777860 UPDECI: Nonbond update at step 777880 DYNA> 777900 1555.80000 -3815.06763 2040.69556 -5855.76319 299.08977 DYNA PROP> 21.35002 -3794.93139 2098.71692 20.13624 1620.46033 DYNA INTERN> 657.77070 965.51701 0.00000 350.05552 292.04703 DYNA EXTERN> -1838.43240 -3735.90674 0.00000 -2546.81431 0.00000 DYNA PRESS> 0.00000 -1080.30689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 777900 UPDECI: Nonbond update at step 777920 UPDECI: Nonbond update at step 777940 UPDECI: Nonbond update at step 777960 UPDECI: Nonbond update at step 777980 DYNA> 778000 1556.00000 -3813.98890 2008.26237 -5822.25127 294.33627 DYNA PROP> 21.50118 -3795.24512 2067.05698 18.74378 2689.71189 DYNA INTERN> 680.90139 929.28494 0.00000 369.98688 307.65601 DYNA EXTERN> -1855.09901 -3701.00527 0.00000 -2553.97620 0.00000 DYNA PRESS> 0.00000 -1793.14126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1556.00000 -3813.22390 2030.55009 -5843.77399 297.60282 AVER PROP> 21.30592 -3793.78236 2088.87469 19.44154 2048.77830 AVER INTERN> 666.99613 932.73998 0.00000 385.10928 297.19153 AVER EXTERN> -1867.58511 -3731.73151 0.00000 -2526.49431 0.00000 AVER PRESS> 0.00000 -1365.85220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1556.00000 1.57394 28.12940 28.65791 4.12272 FLUC PROP> 0.25844 0.96965 27.44465 1.39604 777.69129 FLUC INTERN> 19.13175 21.56748 0.00000 13.41387 11.69061 FLUC EXTERN> 27.65582 21.82941 0.00000 16.28142 0.00000 FLUC PRESS> 0.00000 518.46086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.78939883E-03 -2.78939883E-03 E AT STEP 0 : -3792.3863 -3792.3863 CORR. COEFFICIENT : -0.83043117 -0.83043117 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 778000 1556.00000 -3813.98890 2008.26237 -5822.25127 294.33627 DYNA PROP> 21.50118 -3797.06447 2067.05698 16.92443 2689.71189 DYNA INTERN> 680.90139 929.28494 0.00000 369.98688 307.65601 DYNA EXTERN> -1855.09901 -3701.00527 0.00000 -2553.97620 0.00000 DYNA PRESS> 0.00000 -1793.14126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778000 UPDECI: Nonbond update at step 778020 UPDECI: Nonbond update at step 778040 UPDECI: Nonbond update at step 778060 UPDECI: Nonbond update at step 778080 DYNA> 778100 1556.20000 -3815.33319 2021.52414 -5836.85734 296.27995 DYNA PROP> 21.03486 -3794.91827 2078.90251 20.41492 2146.76488 DYNA INTERN> 632.68432 948.52880 0.00000 389.89977 292.55245 DYNA EXTERN> -1848.50332 -3710.68512 0.00000 -2541.33423 0.00000 DYNA PRESS> 0.00000 -1431.17659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778100 UPDECI: Nonbond update at step 778120 UPDECI: Nonbond update at step 778140 UPDECI: Nonbond update at step 778160 UPDECI: Nonbond update at step 778180 DYNA> 778200 1556.40000 -3815.59099 2040.49384 -5856.08484 299.06020 DYNA PROP> 20.94696 -3794.64242 2096.95711 20.94857 2046.37896 DYNA INTERN> 663.94215 960.26091 0.00000 367.24178 287.23493 DYNA EXTERN> -1853.54797 -3738.63560 0.00000 -2542.58104 0.00000 DYNA PRESS> 0.00000 -1364.25264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 778200 1556.40000 -3815.59099 2040.49384 -5856.08484 299.06020 DYNA PROP> 20.94696 -3797.04186 2096.95711 18.54913 2046.37896 DYNA INTERN> 663.94215 960.26091 0.00000 367.24178 287.23493 DYNA EXTERN> -1853.54797 -3738.63560 0.00000 -2542.58104 0.00000 DYNA PRESS> 0.00000 -1364.25264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778200 UPDECI: Nonbond update at step 778220 UPDECI: Nonbond update at step 778240 UPDECI: Nonbond update at step 778260 UPDECI: Nonbond update at step 778280 DYNA> 778300 1556.60000 -3812.66583 2025.15398 -5837.81981 296.81195 DYNA PROP> 21.42800 -3793.76682 2084.41437 18.89901 2240.53787 DYNA INTERN> 655.66548 947.07961 0.00000 417.96151 274.52112 DYNA EXTERN> -1864.50060 -3727.59880 0.00000 -2540.94813 0.00000 DYNA PRESS> 0.00000 -1493.69191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778300 UPDECI: Nonbond update at step 778320 UPDECI: Nonbond update at step 778340 UPDECI: Nonbond update at step 778360 UPDECI: Nonbond update at step 778380 DYNA> 778400 1556.80000 -3814.01483 2020.46046 -5834.47529 296.12406 DYNA PROP> 21.08777 -3793.55408 2077.92334 20.46074 2224.88197 DYNA INTERN> 637.72362 926.04232 0.00000 397.69452 312.68744 DYNA EXTERN> -1835.25207 -3732.88422 0.00000 -2540.48689 0.00000 DYNA PRESS> 0.00000 -1483.25465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 778400 1556.80000 -3814.01483 2020.46046 -5834.47529 296.12406 DYNA PROP> 21.08777 -3793.99211 2077.92334 20.02271 2224.88197 DYNA INTERN> 637.72362 926.04232 0.00000 397.69452 312.68744 DYNA EXTERN> -1835.25207 -3732.88422 0.00000 -2540.48689 0.00000 DYNA PRESS> 0.00000 -1483.25465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778400 UPDECI: Nonbond update at step 778420 UPDECI: Nonbond update at step 778440 UPDECI: Nonbond update at step 778460 UPDECI: Nonbond update at step 778480 DYNA> 778500 1557.00000 -3812.99761 2021.27206 -5834.26968 296.24301 DYNA PROP> 21.16310 -3793.99915 2079.74798 18.99846 102.99239 DYNA INTERN> 659.70876 936.96991 0.00000 406.33469 283.10810 DYNA EXTERN> -1883.63648 -3688.81864 0.00000 -2547.93602 0.00000 DYNA PRESS> 0.00000 -68.66159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778500 UPDECI: Nonbond update at step 778520 UPDECI: Nonbond update at step 778540 UPDECI: Nonbond update at step 778560 UPDECI: Nonbond update at step 778580 DYNA> 778600 1557.20000 -3814.36713 2001.93673 -5816.30386 293.40917 DYNA PROP> 21.12384 -3794.46745 2059.65394 19.89969 1992.88106 DYNA INTERN> 644.70892 944.18034 0.00000 420.31637 284.16466 DYNA EXTERN> -1865.85109 -3689.18292 0.00000 -2554.64016 0.00000 DYNA PRESS> 0.00000 -1328.58737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 778600 1557.20000 -3814.36713 2001.93673 -5816.30386 293.40917 DYNA PROP> 21.12384 -3799.32117 2059.65394 15.04597 1992.88106 DYNA INTERN> 644.70892 944.18034 0.00000 420.31637 284.16466 DYNA EXTERN> -1865.85109 -3689.18292 0.00000 -2554.64016 0.00000 DYNA PRESS> 0.00000 -1328.58737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778600 UPDECI: Nonbond update at step 778620 UPDECI: Nonbond update at step 778640 UPDECI: Nonbond update at step 778660 UPDECI: Nonbond update at step 778680 DYNA> 778700 1557.40000 -3812.60224 1980.70586 -5793.30809 290.29752 DYNA PROP> 21.54104 -3795.00579 2040.61995 17.59645 2500.04500 DYNA INTERN> 674.87167 949.47697 0.00000 414.98347 294.17099 DYNA EXTERN> -1848.54835 -3709.25973 0.00000 -2569.00311 0.00000 DYNA PRESS> 0.00000 -1666.69667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778700 UPDECI: Nonbond update at step 778720 UPDECI: Nonbond update at step 778740 UPDECI: Nonbond update at step 778760 UPDECI: Nonbond update at step 778780 DYNA> 778800 1557.60000 -3815.16441 2033.74554 -5848.90995 298.07116 DYNA PROP> 21.10697 -3795.19190 2091.41767 19.97251 2237.62582 DYNA INTERN> 664.16486 929.70076 0.00000 393.81628 294.03741 DYNA EXTERN> -1843.12971 -3723.79082 0.00000 -2563.70873 0.00000 DYNA PRESS> 0.00000 -1491.75055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 778800 1557.60000 -3815.16441 2033.74554 -5848.90995 298.07116 DYNA PROP> 21.10697 -3798.14935 2091.41767 17.01506 2237.62582 DYNA INTERN> 664.16486 929.70076 0.00000 393.81628 294.03741 DYNA EXTERN> -1843.12971 -3723.79082 0.00000 -2563.70873 0.00000 DYNA PRESS> 0.00000 -1491.75055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778800 UPDECI: Nonbond update at step 778820 UPDECI: Nonbond update at step 778840 UPDECI: Nonbond update at step 778860 UPDECI: Nonbond update at step 778880 DYNA> 778900 1557.80000 -3811.93074 1989.90212 -5801.83287 291.64535 DYNA PROP> 21.57509 -3794.75073 2050.52280 17.18002 2061.76463 DYNA INTERN> 691.28609 938.61641 0.00000 398.01675 310.69253 DYNA EXTERN> -1833.34932 -3761.81488 0.00000 -2545.28044 0.00000 DYNA PRESS> 0.00000 -1374.50975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 778900 UPDECI: Nonbond update at step 778920 UPDECI: Nonbond update at step 778940 UPDECI: Nonbond update at step 778960 UPDECI: Nonbond update at step 778980 DYNA> 779000 1558.00000 -3811.79536 1992.82523 -5804.62058 292.07376 DYNA PROP> 21.39916 -3794.47756 2052.87863 17.31780 2688.73144 DYNA INTERN> 663.15422 976.05126 0.00000 390.05045 315.11546 DYNA EXTERN> -1848.79118 -3752.91406 0.00000 -2547.28674 0.00000 DYNA PRESS> 0.00000 -1792.48762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1558.00000 -3813.94397 2022.90702 -5836.85100 296.48263 AVER PROP> 21.20561 -3794.51941 2081.18425 19.42457 2152.31513 AVER INTERN> 660.10408 931.28546 0.00000 392.88724 297.60865 AVER EXTERN> -1852.63209 -3716.03616 0.00000 -2550.06817 0.00000 AVER PRESS> 0.00000 -1434.87676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1558.00000 1.16449 24.40938 25.05784 3.57750 FLUC PROP> 0.21586 0.51013 23.76498 1.17294 712.16715 FLUC INTERN> 17.93347 19.74438 0.00000 13.57894 12.26441 FLUC EXTERN> 18.82195 18.17365 0.00000 10.93137 0.00000 FLUC PRESS> 0.00000 474.77810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.29757502E-05 -8.29757502E-05 E AT STEP 0 : -3794.4779 -3794.4779 CORR. COEFFICIENT : -4.69542922E-02 -4.69542922E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 779000 1558.00000 -3811.79536 1992.82523 -5804.62058 292.07376 DYNA PROP> 21.39916 -3794.52634 2052.87863 17.26902 2688.73144 DYNA INTERN> 663.15422 976.05126 0.00000 390.05045 315.11546 DYNA EXTERN> -1848.79118 -3752.91406 0.00000 -2547.28674 0.00000 DYNA PRESS> 0.00000 -1792.48762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779000 UPDECI: Nonbond update at step 779020 UPDECI: Nonbond update at step 779040 UPDECI: Nonbond update at step 779060 UPDECI: Nonbond update at step 779080 DYNA> 779100 1558.20000 -3813.05521 2030.99883 -5844.05403 297.66859 DYNA PROP> 21.19715 -3794.09497 2089.59974 18.96023 1633.86854 DYNA INTERN> 641.78868 956.85847 0.00000 380.40759 290.07119 DYNA EXTERN> -1819.68195 -3764.21549 0.00000 -2529.28252 0.00000 DYNA PRESS> 0.00000 -1089.24569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779100 UPDECI: Nonbond update at step 779120 UPDECI: Nonbond update at step 779140 UPDECI: Nonbond update at step 779160 UPDECI: Nonbond update at step 779180 DYNA> 779200 1558.40000 -3811.03392 2013.73494 -5824.76886 295.13835 DYNA PROP> 21.46954 -3794.20551 2073.67955 16.82841 2205.48209 DYNA INTERN> 673.22992 955.12609 0.00000 392.63992 292.73325 DYNA EXTERN> -1890.06056 -3706.75751 0.00000 -2541.67997 0.00000 DYNA PRESS> 0.00000 -1470.32139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 779200 1558.40000 -3811.03392 2013.73494 -5824.76886 295.13835 DYNA PROP> 21.46954 -3799.39557 2073.67955 11.63835 2205.48209 DYNA INTERN> 673.22992 955.12609 0.00000 392.63992 292.73325 DYNA EXTERN> -1890.06056 -3706.75751 0.00000 -2541.67997 0.00000 DYNA PRESS> 0.00000 -1470.32139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779200 UPDECI: Nonbond update at step 779220 UPDECI: Nonbond update at step 779240 UPDECI: Nonbond update at step 779260 UPDECI: Nonbond update at step 779280 DYNA> 779300 1558.60000 -3811.66562 2015.68003 -5827.34565 295.42343 DYNA PROP> 21.64080 -3794.05322 2075.59744 17.61240 2234.98756 DYNA INTERN> 688.35846 933.68954 0.00000 373.65364 299.51854 DYNA EXTERN> -1821.46413 -3771.57685 0.00000 -2529.52485 0.00000 DYNA PRESS> 0.00000 -1489.99171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779300 UPDECI: Nonbond update at step 779320 UPDECI: Nonbond update at step 779340 UPDECI: Nonbond update at step 779360 UPDECI: Nonbond update at step 779380 DYNA> 779400 1558.80000 -3816.04803 2042.49873 -5858.54676 299.35405 DYNA PROP> 20.73715 -3794.54410 2098.42539 21.50392 2000.93382 DYNA INTERN> 661.79097 918.66286 0.00000 388.79666 305.90155 DYNA EXTERN> -1855.94261 -3741.24420 0.00000 -2536.51200 0.00000 DYNA PRESS> 0.00000 -1333.95588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 779400 1558.80000 -3816.04803 2042.49873 -5858.54676 299.35405 DYNA PROP> 20.73715 -3800.11606 2098.42539 15.93197 2000.93382 DYNA INTERN> 661.79097 918.66286 0.00000 388.79666 305.90155 DYNA EXTERN> -1855.94261 -3741.24420 0.00000 -2536.51200 0.00000 DYNA PRESS> 0.00000 -1333.95588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779400 UPDECI: Nonbond update at step 779420 UPDECI: Nonbond update at step 779440 UPDECI: Nonbond update at step 779460 UPDECI: Nonbond update at step 779480 DYNA> 779500 1559.00000 -3814.64804 2019.94623 -5834.59427 296.04869 DYNA PROP> 21.11044 -3795.27259 2077.29085 19.37545 2425.91675 DYNA INTERN> 678.10150 920.76310 0.00000 384.96432 313.64347 DYNA EXTERN> -1858.74286 -3718.81737 0.00000 -2554.50644 0.00000 DYNA PRESS> 0.00000 -1617.27784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779500 UPDECI: Nonbond update at step 779520 UPDECI: Nonbond update at step 779540 UPDECI: Nonbond update at step 779560 UPDECI: Nonbond update at step 779580 DYNA> 779600 1559.20000 -3814.71468 2049.52408 -5864.23876 300.38370 DYNA PROP> 20.87708 -3794.75692 2106.42411 19.95776 2522.53288 DYNA INTERN> 646.73332 920.08229 0.00000 375.32119 319.31472 DYNA EXTERN> -1850.33466 -3713.92357 0.00000 -2561.43205 0.00000 DYNA PRESS> 0.00000 -1681.68859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 779600 1559.20000 -3814.71468 2049.52408 -5864.23876 300.38370 DYNA PROP> 20.87708 -3793.17286 2106.42411 21.54182 2522.53288 DYNA INTERN> 646.73332 920.08229 0.00000 375.32119 319.31472 DYNA EXTERN> -1850.33466 -3713.92357 0.00000 -2561.43205 0.00000 DYNA PRESS> 0.00000 -1681.68859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779600 UPDECI: Nonbond update at step 779620 UPDECI: Nonbond update at step 779640 UPDECI: Nonbond update at step 779660 UPDECI: Nonbond update at step 779680 DYNA> 779700 1559.40000 -3813.84782 2076.11204 -5889.95986 304.28050 DYNA PROP> 20.78335 -3793.23367 2132.20294 20.61415 2357.16496 DYNA INTERN> 651.65858 906.06044 0.00000 372.28564 287.26148 DYNA EXTERN> -1871.67453 -3685.62487 0.00000 -2549.92660 0.00000 DYNA PRESS> 0.00000 -1571.44331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779700 UPDECI: Nonbond update at step 779720 UPDECI: Nonbond update at step 779740 UPDECI: Nonbond update at step 779760 UPDECI: Nonbond update at step 779780 DYNA> 779800 1559.60000 -3812.42033 2035.39581 -5847.81613 298.31302 DYNA PROP> 21.02272 -3793.29332 2093.43035 19.12701 1851.67235 DYNA INTERN> 658.49832 952.31171 0.00000 351.77168 304.57255 DYNA EXTERN> -1861.04375 -3707.46483 0.00000 -2546.46181 0.00000 DYNA PRESS> 0.00000 -1234.44823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 779800 1559.60000 -3812.42033 2035.39581 -5847.81613 298.31302 DYNA PROP> 21.02272 -3793.84035 2093.43035 18.57997 1851.67235 DYNA INTERN> 658.49832 952.31171 0.00000 351.77168 304.57255 DYNA EXTERN> -1861.04375 -3707.46483 0.00000 -2546.46181 0.00000 DYNA PRESS> 0.00000 -1234.44823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779800 UPDECI: Nonbond update at step 779820 UPDECI: Nonbond update at step 779840 UPDECI: Nonbond update at step 779860 UPDECI: Nonbond update at step 779880 DYNA> 779900 1559.80000 -3815.52892 2055.76065 -5871.28957 301.29775 DYNA PROP> 20.87397 -3794.40604 2112.06354 21.12288 1968.18489 DYNA INTERN> 625.35378 944.40375 0.00000 371.16711 282.55083 DYNA EXTERN> -1811.87902 -3728.08069 0.00000 -2554.80533 0.00000 DYNA PRESS> 0.00000 -1312.12326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 779900 UPDECI: Nonbond update at step 779920 UPDECI: Nonbond update at step 779940 UPDECI: Nonbond update at step 779960 UPDECI: Nonbond update at step 779980 DYNA> 780000 1560.00000 -3814.58113 2049.01711 -5863.59824 300.30940 DYNA PROP> 21.10477 -3795.03300 2106.79995 19.54814 2904.05513 DYNA INTERN> 659.25522 902.05822 0.00000 374.39623 312.13514 DYNA EXTERN> -1842.57970 -3675.91901 0.00000 -2592.94434 0.00000 DYNA PRESS> 0.00000 -1936.03675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1560.00000 -3813.48653 2030.31773 -5843.80427 297.56877 AVER PROP> 21.15674 -3794.20687 2088.15028 19.27967 1987.70666 AVER INTERN> 661.20000 931.30983 0.00000 377.23471 301.88397 AVER EXTERN> -1846.03304 -3723.73190 0.00000 -2545.66784 0.00000 AVER PRESS> 0.00000 -1325.13778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1560.00000 1.41278 26.17300 27.07902 3.83598 FLUC PROP> 0.26773 0.57321 25.38890 1.41295 708.72185 FLUC INTERN> 18.59204 20.63800 0.00000 13.56316 11.96615 FLUC EXTERN> 17.98193 23.52496 0.00000 13.70342 0.00000 FLUC PRESS> 0.00000 472.48123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.63934869E-04 -2.63934869E-04 E AT STEP 0 : -3794.0748 -3794.0748 CORR. COEFFICIENT : -0.13292079 -0.13292079 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 780000 1560.00000 -3814.58113 2049.01711 -5863.59824 300.30940 DYNA PROP> 21.10477 -3796.67315 2106.79995 17.90799 2904.05513 DYNA INTERN> 659.25522 902.05822 0.00000 374.39623 312.13514 DYNA EXTERN> -1842.57970 -3675.91901 0.00000 -2592.94434 0.00000 DYNA PRESS> 0.00000 -1936.03675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780000 UPDECI: Nonbond update at step 780020 UPDECI: Nonbond update at step 780040 UPDECI: Nonbond update at step 780060 UPDECI: Nonbond update at step 780080 DYNA> 780100 1560.20000 -3814.04853 2019.44187 -5833.49040 295.97477 DYNA PROP> 21.18916 -3794.99052 2077.46087 19.05801 3235.17036 DYNA INTERN> 660.55238 902.96843 0.00000 391.62625 308.87164 DYNA EXTERN> -1846.45664 -3665.79624 0.00000 -2585.25623 0.00000 DYNA PRESS> 0.00000 -2156.78024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780100 UPDECI: Nonbond update at step 780120 UPDECI: Nonbond update at step 780140 UPDECI: Nonbond update at step 780160 UPDECI: Nonbond update at step 780180 DYNA> 780200 1560.40000 -3815.15228 2036.60932 -5851.76159 298.49088 DYNA PROP> 20.96372 -3795.16722 2093.02186 19.98506 2179.31704 DYNA INTERN> 654.78458 925.69678 0.00000 377.90079 317.05871 DYNA EXTERN> -1855.63518 -3697.65009 0.00000 -2573.91718 0.00000 DYNA PRESS> 0.00000 -1452.87802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 780200 1560.40000 -3815.15228 2036.60932 -5851.76159 298.49088 DYNA PROP> 20.96372 -3798.55948 2093.02186 16.59280 2179.31704 DYNA INTERN> 654.78458 925.69678 0.00000 377.90079 317.05871 DYNA EXTERN> -1855.63518 -3697.65009 0.00000 -2573.91718 0.00000 DYNA PRESS> 0.00000 -1452.87802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780200 UPDECI: Nonbond update at step 780220 UPDECI: Nonbond update at step 780240 UPDECI: Nonbond update at step 780260 UPDECI: Nonbond update at step 780280 DYNA> 780300 1560.60000 -3813.20448 1971.34779 -5784.55228 288.92598 DYNA PROP> 21.64464 -3794.89980 2030.49408 18.30468 3080.85234 DYNA INTERN> 710.87987 915.75965 0.00000 374.63083 300.89312 DYNA EXTERN> -1831.45022 -3680.03108 0.00000 -2575.23445 0.00000 DYNA PRESS> 0.00000 -2053.90156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780300 UPDECI: Nonbond update at step 780320 UPDECI: Nonbond update at step 780340 UPDECI: Nonbond update at step 780360 UPDECI: Nonbond update at step 780380 DYNA> 780400 1560.80000 -3815.29891 2056.88836 -5872.18727 301.46303 DYNA PROP> 20.98915 -3794.30392 2113.40824 20.99499 1975.33469 DYNA INTERN> 644.77656 926.77894 0.00000 404.38845 306.28091 DYNA EXTERN> -1845.06757 -3750.76892 0.00000 -2558.57565 0.00000 DYNA PRESS> 0.00000 -1316.88979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 780400 1560.80000 -3815.29891 2056.88836 -5872.18727 301.46303 DYNA PROP> 20.98915 -3788.02075 2113.40824 27.27817 1975.33469 DYNA INTERN> 644.77656 926.77894 0.00000 404.38845 306.28091 DYNA EXTERN> -1845.06757 -3750.76892 0.00000 -2558.57565 0.00000 DYNA PRESS> 0.00000 -1316.88979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780400 UPDECI: Nonbond update at step 780420 UPDECI: Nonbond update at step 780440 UPDECI: Nonbond update at step 780460 UPDECI: Nonbond update at step 780480 DYNA> 780500 1561.00000 -3813.65442 2039.25607 -5852.91049 298.87879 DYNA PROP> 20.83118 -3793.21457 2096.28805 20.43985 1631.33034 DYNA INTERN> 633.54850 964.14030 0.00000 363.65837 295.65107 DYNA EXTERN> -1861.65243 -3700.13022 0.00000 -2548.12609 0.00000 DYNA PRESS> 0.00000 -1087.55356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780500 UPDECI: Nonbond update at step 780520 UPDECI: Nonbond update at step 780540 UPDECI: Nonbond update at step 780560 UPDECI: Nonbond update at step 780580 DYNA> 780600 1561.20000 -3809.60500 1971.67951 -5781.28451 288.97459 DYNA PROP> 21.75213 -3792.26747 2031.75930 17.33753 2965.27337 DYNA INTERN> 668.45317 953.39188 0.00000 398.47418 318.08397 DYNA EXTERN> -1871.34053 -3704.69336 0.00000 -2543.65383 0.00000 DYNA PRESS> 0.00000 -1976.84891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 780600 1561.20000 -3809.60500 1971.67951 -5781.28451 288.97459 DYNA PROP> 21.75213 -3793.93236 2031.75930 15.67264 2965.27337 DYNA INTERN> 668.45317 953.39188 0.00000 398.47418 318.08397 DYNA EXTERN> -1871.34053 -3704.69336 0.00000 -2543.65383 0.00000 DYNA PRESS> 0.00000 -1976.84891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780600 UPDECI: Nonbond update at step 780620 UPDECI: Nonbond update at step 780640 UPDECI: Nonbond update at step 780660 UPDECI: Nonbond update at step 780680 DYNA> 780700 1561.40000 -3813.20532 2072.54790 -5885.75322 303.75813 DYNA PROP> 20.85321 -3791.64584 2129.11400 21.55948 1933.64472 DYNA INTERN> 655.75438 872.86254 0.00000 390.71418 315.72622 DYNA EXTERN> -1856.33051 -3725.90766 0.00000 -2538.57238 0.00000 DYNA PRESS> 0.00000 -1289.09648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780700 UPDECI: Nonbond update at step 780720 UPDECI: Nonbond update at step 780740 UPDECI: Nonbond update at step 780760 UPDECI: Nonbond update at step 780780 DYNA> 780800 1561.60000 -3812.91960 2046.37430 -5859.29391 299.92206 DYNA PROP> 21.14429 -3792.28152 2103.37776 20.63809 2023.56648 DYNA INTERN> 656.71847 951.22261 0.00000 377.18344 287.67080 DYNA EXTERN> -1844.10165 -3743.06153 0.00000 -2544.92605 0.00000 DYNA PRESS> 0.00000 -1349.04432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 780800 1561.60000 -3812.91960 2046.37430 -5859.29391 299.92206 DYNA PROP> 21.14429 -3794.44845 2103.37776 18.47116 2023.56648 DYNA INTERN> 656.71847 951.22261 0.00000 377.18344 287.67080 DYNA EXTERN> -1844.10165 -3743.06153 0.00000 -2544.92605 0.00000 DYNA PRESS> 0.00000 -1349.04432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780800 UPDECI: Nonbond update at step 780820 UPDECI: Nonbond update at step 780840 UPDECI: Nonbond update at step 780860 UPDECI: Nonbond update at step 780880 DYNA> 780900 1561.80000 -3811.63734 2029.85980 -5841.49714 297.50165 DYNA PROP> 21.34515 -3792.31801 2087.86833 19.31933 2137.44790 DYNA INTERN> 644.27719 976.03683 0.00000 370.62153 290.78626 DYNA EXTERN> -1873.01750 -3703.30996 0.00000 -2546.89149 0.00000 DYNA PRESS> 0.00000 -1424.96527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 780900 UPDECI: Nonbond update at step 780920 UPDECI: Nonbond update at step 780940 UPDECI: Nonbond update at step 780960 UPDECI: Nonbond update at step 780980 DYNA> 781000 1562.00000 -3811.70194 2008.42775 -5820.12969 294.36051 DYNA PROP> 20.98995 -3792.30118 2066.09255 19.40076 2427.56089 DYNA INTERN> 643.25102 992.60204 0.00000 388.51107 286.24846 DYNA EXTERN> -1899.78071 -3682.18781 0.00000 -2548.77376 0.00000 DYNA PRESS> 0.00000 -1618.37393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1562.00000 -3812.80560 2024.20541 -5837.01100 296.67293 AVER PROP> 21.20393 -3793.47479 2082.19741 19.33081 2109.83685 AVER INTERN> 662.42576 928.43232 0.00000 382.44542 301.85019 AVER EXTERN> -1849.78483 -3704.63889 0.00000 -2557.74097 0.00000 AVER PRESS> 0.00000 -1406.55790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1562.00000 1.67130 27.06327 27.45125 3.96646 FLUC PROP> 0.22751 1.30151 26.44205 1.21152 658.06732 FLUC INTERN> 18.03546 21.35729 0.00000 13.56761 12.57130 FLUC EXTERN> 20.42950 23.84081 0.00000 16.66104 0.00000 FLUC PRESS> 0.00000 438.71155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.05270766E-03 4.05270766E-03 E AT STEP 0 : -3795.5032 -3795.5032 CORR. COEFFICIENT : 0.89888966 0.89888966 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 781000 1562.00000 -3811.70194 2008.42775 -5820.12969 294.36051 DYNA PROP> 20.98995 -3790.64457 2066.09255 21.05737 2427.56089 DYNA INTERN> 643.25102 992.60204 0.00000 388.51107 286.24846 DYNA EXTERN> -1899.78071 -3682.18781 0.00000 -2548.77376 0.00000 DYNA PRESS> 0.00000 -1618.37393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781000 UPDECI: Nonbond update at step 781020 UPDECI: Nonbond update at step 781040 UPDECI: Nonbond update at step 781060 UPDECI: Nonbond update at step 781080 DYNA> 781100 1562.20000 -3811.33512 1999.68942 -5811.02454 293.07980 DYNA PROP> 21.35098 -3793.03061 2058.24725 18.30451 1683.99724 DYNA INTERN> 663.76874 922.89256 0.00000 415.81867 297.78395 DYNA EXTERN> -1861.57851 -3701.06514 0.00000 -2548.64482 0.00000 DYNA PRESS> 0.00000 -1122.66483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781100 UPDECI: Nonbond update at step 781120 UPDECI: Nonbond update at step 781140 UPDECI: Nonbond update at step 781160 UPDECI: Nonbond update at step 781180 DYNA> 781200 1562.40000 -3812.36652 2079.96740 -5892.33393 304.84555 DYNA PROP> 21.21470 -3792.34389 2137.47202 20.02263 1776.06079 DYNA INTERN> 668.04817 915.87212 0.00000 354.41480 286.71841 DYNA EXTERN> -1848.62120 -3730.99053 0.00000 -2537.77570 0.00000 DYNA PRESS> 0.00000 -1184.04053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 781200 1562.40000 -3812.36652 2079.96740 -5892.33393 304.84555 DYNA PROP> 21.21470 -3791.01475 2137.47202 21.35177 1776.06079 DYNA INTERN> 668.04817 915.87212 0.00000 354.41480 286.71841 DYNA EXTERN> -1848.62120 -3730.99053 0.00000 -2537.77570 0.00000 DYNA PRESS> 0.00000 -1184.04053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781200 UPDECI: Nonbond update at step 781220 UPDECI: Nonbond update at step 781240 UPDECI: Nonbond update at step 781260 UPDECI: Nonbond update at step 781280 DYNA> 781300 1562.60000 -3810.81299 2032.82655 -5843.63954 297.93647 DYNA PROP> 21.17680 -3792.06543 2090.93164 18.74755 1932.43045 DYNA INTERN> 667.46441 900.43875 0.00000 380.35386 294.84757 DYNA EXTERN> -1845.20238 -3700.67204 0.00000 -2540.86971 0.00000 DYNA PRESS> 0.00000 -1288.28696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781300 UPDECI: Nonbond update at step 781320 UPDECI: Nonbond update at step 781340 UPDECI: Nonbond update at step 781360 UPDECI: Nonbond update at step 781380 DYNA> 781400 1562.80000 -3810.82071 2022.40545 -5833.22616 296.40912 DYNA PROP> 21.26805 -3791.23447 2080.29422 19.58624 909.28718 DYNA INTERN> 682.65548 913.74176 0.00000 381.46474 297.93464 DYNA EXTERN> -1835.62805 -3727.02213 0.00000 -2546.37261 0.00000 DYNA PRESS> 0.00000 -606.19145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 781400 1562.80000 -3810.82071 2022.40545 -5833.22616 296.40912 DYNA PROP> 21.26805 -3800.96462 2080.29422 9.85608 909.28718 DYNA INTERN> 682.65548 913.74176 0.00000 381.46474 297.93464 DYNA EXTERN> -1835.62805 -3727.02213 0.00000 -2546.37261 0.00000 DYNA PRESS> 0.00000 -606.19145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781400 UPDECI: Nonbond update at step 781420 UPDECI: Nonbond update at step 781440 UPDECI: Nonbond update at step 781460 UPDECI: Nonbond update at step 781480 DYNA> 781500 1563.00000 -3811.19349 2030.27513 -5841.46862 297.56252 DYNA PROP> 21.23350 -3791.53747 2088.12796 19.65602 2334.08222 DYNA INTERN> 675.20152 929.79896 0.00000 370.17512 285.02651 DYNA EXTERN> -1831.50668 -3721.18824 0.00000 -2548.97581 0.00000 DYNA PRESS> 0.00000 -1556.05481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781500 UPDECI: Nonbond update at step 781520 UPDECI: Nonbond update at step 781540 UPDECI: Nonbond update at step 781560 UPDECI: Nonbond update at step 781580 DYNA> 781600 1563.20000 -3813.27009 2058.86254 -5872.13264 301.75237 DYNA PROP> 20.77225 -3792.56809 2115.25370 20.70200 1457.67976 DYNA INTERN> 618.73840 935.36358 0.00000 377.49690 314.77105 DYNA EXTERN> -1848.87568 -3707.93982 0.00000 -2561.68708 0.00000 DYNA PRESS> 0.00000 -971.78651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 781600 1563.20000 -3813.27009 2058.86254 -5872.13264 301.75237 DYNA PROP> 20.77225 -3795.10801 2115.25370 18.16209 1457.67976 DYNA INTERN> 618.73840 935.36358 0.00000 377.49690 314.77105 DYNA EXTERN> -1848.87568 -3707.93982 0.00000 -2561.68708 0.00000 DYNA PRESS> 0.00000 -971.78651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781600 UPDECI: Nonbond update at step 781620 UPDECI: Nonbond update at step 781640 UPDECI: Nonbond update at step 781660 UPDECI: Nonbond update at step 781680 DYNA> 781700 1563.40000 -3812.47754 2043.57390 -5856.05145 299.51163 DYNA PROP> 21.10153 -3792.48055 2101.37213 19.99700 3772.36570 DYNA INTERN> 656.09640 927.25265 0.00000 380.50198 283.20068 DYNA EXTERN> -1854.69234 -3677.28949 0.00000 -2571.12132 0.00000 DYNA PRESS> 0.00000 -2514.91047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781700 UPDECI: Nonbond update at step 781720 UPDECI: Nonbond update at step 781740 UPDECI: Nonbond update at step 781760 UPDECI: Nonbond update at step 781780 DYNA> 781800 1563.60000 -3812.92570 2022.40703 -5835.33274 296.40935 DYNA PROP> 20.96930 -3791.91631 2079.05365 21.00940 1385.11565 DYNA INTERN> 642.37158 935.68451 0.00000 373.85510 311.73240 DYNA EXTERN> -1825.69586 -3715.08573 0.00000 -2558.19474 0.00000 DYNA PRESS> 0.00000 -923.41044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 781800 1563.60000 -3812.92570 2022.40703 -5835.33274 296.40935 DYNA PROP> 20.96930 -3788.83621 2079.05365 24.08949 1385.11565 DYNA INTERN> 642.37158 935.68451 0.00000 373.85510 311.73240 DYNA EXTERN> -1825.69586 -3715.08573 0.00000 -2558.19474 0.00000 DYNA PRESS> 0.00000 -923.41044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781800 UPDECI: Nonbond update at step 781820 UPDECI: Nonbond update at step 781840 UPDECI: Nonbond update at step 781860 UPDECI: Nonbond update at step 781880 DYNA> 781900 1563.80000 -3812.12437 2016.51016 -5828.63453 295.54509 DYNA PROP> 21.23248 -3791.83995 2074.06139 20.28442 2032.97542 DYNA INTERN> 669.76632 933.52277 0.00000 390.30100 297.19647 DYNA EXTERN> -1836.61836 -3715.70290 0.00000 -2567.09982 0.00000 DYNA PRESS> 0.00000 -1355.31695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 781900 UPDECI: Nonbond update at step 781920 UPDECI: Nonbond update at step 781940 UPDECI: Nonbond update at step 781960 UPDECI: Nonbond update at step 781980 DYNA> 782000 1564.00000 -3810.87375 2024.47790 -5835.35165 296.71286 DYNA PROP> 21.28546 -3791.19387 2082.38269 19.67989 2693.59175 DYNA INTERN> 673.18584 938.29133 0.00000 362.82220 294.49420 DYNA EXTERN> -1816.83526 -3739.68367 0.00000 -2547.62630 0.00000 DYNA PRESS> 0.00000 -1795.72783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1564.00000 -3811.46811 2020.64876 -5832.11687 296.15166 AVER PROP> 21.20598 -3792.12722 2078.67220 19.34089 2127.87913 AVER INTERN> 662.51411 938.87122 0.00000 379.72957 300.16255 AVER EXTERN> -1848.76218 -3711.18195 0.00000 -2553.45020 0.00000 AVER PRESS> 0.00000 -1418.58609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1564.00000 1.13234 24.38488 25.07617 3.57391 FLUC PROP> 0.20196 0.56471 23.82616 1.07778 672.86215 FLUC INTERN> 17.78740 20.12689 0.00000 13.23425 11.95687 FLUC EXTERN> 19.78850 19.49979 0.00000 11.84010 0.00000 FLUC PRESS> 0.00000 448.57477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.51113566E-04 4.51113566E-04 E AT STEP 0 : -3792.3530 -3792.3530 CORR. COEFFICIENT : 0.23060365 0.23060365 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 782000 1564.00000 -3810.87375 2024.47790 -5835.35165 296.71286 DYNA PROP> 21.28546 -3789.45389 2082.38269 21.41986 2693.59175 DYNA INTERN> 673.18584 938.29133 0.00000 362.82220 294.49420 DYNA EXTERN> -1816.83526 -3739.68367 0.00000 -2547.62630 0.00000 DYNA PRESS> 0.00000 -1795.72783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782000 UPDECI: Nonbond update at step 782020 UPDECI: Nonbond update at step 782040 UPDECI: Nonbond update at step 782060 UPDECI: Nonbond update at step 782080 DYNA> 782100 1564.20000 -3811.32962 2031.53703 -5842.86664 297.74747 DYNA PROP> 21.30793 -3791.36276 2089.60024 19.96686 1692.36599 DYNA INTERN> 653.01194 939.33181 0.00000 392.01213 297.64358 DYNA EXTERN> -1869.21723 -3717.93686 0.00000 -2537.71201 0.00000 DYNA PRESS> 0.00000 -1128.24399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782100 UPDECI: Nonbond update at step 782120 UPDECI: Nonbond update at step 782140 UPDECI: Nonbond update at step 782160 UPDECI: Nonbond update at step 782180 DYNA> 782200 1564.40000 -3811.38727 2051.66780 -5863.05507 300.69789 DYNA PROP> 21.13611 -3790.65625 2109.02632 20.73102 2064.00548 DYNA INTERN> 682.35751 912.38581 0.00000 373.88898 286.69815 DYNA EXTERN> -1870.76049 -3718.10505 0.00000 -2529.51997 0.00000 DYNA PRESS> 0.00000 -1376.00365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 782200 1564.40000 -3811.38727 2051.66780 -5863.05507 300.69789 DYNA PROP> 21.13611 -3799.16677 2109.02632 12.22050 2064.00548 DYNA INTERN> 682.35751 912.38581 0.00000 373.88898 286.69815 DYNA EXTERN> -1870.76049 -3718.10505 0.00000 -2529.51997 0.00000 DYNA PRESS> 0.00000 -1376.00365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782200 UPDECI: Nonbond update at step 782220 UPDECI: Nonbond update at step 782240 UPDECI: Nonbond update at step 782260 UPDECI: Nonbond update at step 782280 DYNA> 782300 1564.60000 -3808.38137 1989.44742 -5797.82879 291.57871 DYNA PROP> 21.65435 -3790.59354 2049.95902 17.78783 1500.59791 DYNA INTERN> 684.24751 951.91606 0.00000 383.73567 300.91810 DYNA EXTERN> -1896.00785 -3694.03112 0.00000 -2528.60717 0.00000 DYNA PRESS> 0.00000 -1000.39861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782300 UPDECI: Nonbond update at step 782320 UPDECI: Nonbond update at step 782340 UPDECI: Nonbond update at step 782360 UPDECI: Nonbond update at step 782380 DYNA> 782400 1564.80000 -3809.14710 2013.87289 -5823.01998 295.15857 DYNA PROP> 21.46455 -3790.67227 2073.82661 18.47483 1122.18044 DYNA INTERN> 653.48720 948.89590 0.00000 375.95641 299.40634 DYNA EXTERN> -1860.74940 -3720.94248 0.00000 -2519.07395 0.00000 DYNA PRESS> 0.00000 -748.12029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 782400 1564.80000 -3809.14710 2013.87289 -5823.01998 295.15857 DYNA PROP> 21.46455 -3789.96909 2073.82661 19.17801 1122.18044 DYNA INTERN> 653.48720 948.89590 0.00000 375.95641 299.40634 DYNA EXTERN> -1860.74940 -3720.94248 0.00000 -2519.07395 0.00000 DYNA PRESS> 0.00000 -748.12029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782400 UPDECI: Nonbond update at step 782420 UPDECI: Nonbond update at step 782440 UPDECI: Nonbond update at step 782460 UPDECI: Nonbond update at step 782480 DYNA> 782500 1565.00000 -3810.41659 2056.95093 -5867.36751 301.47220 DYNA PROP> 21.24445 -3790.54386 2115.84748 19.87273 2102.79018 DYNA INTERN> 676.06977 902.73270 0.00000 391.56588 290.70495 DYNA EXTERN> -1918.04789 -3677.79107 0.00000 -2532.60185 0.00000 DYNA PRESS> 0.00000 -1401.86012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782500 UPDECI: Nonbond update at step 782520 UPDECI: Nonbond update at step 782540 UPDECI: Nonbond update at step 782560 UPDECI: Nonbond update at step 782580 DYNA> 782600 1565.20000 -3808.78657 2028.55591 -5837.34247 297.31055 DYNA PROP> 21.57228 -3790.32201 2087.82116 18.46456 2517.46251 DYNA INTERN> 680.33010 899.61754 0.00000 391.79479 299.40797 DYNA EXTERN> -1899.06730 -3679.07687 0.00000 -2530.34870 0.00000 DYNA PRESS> 0.00000 -1678.30834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 782600 1565.20000 -3808.78657 2028.55591 -5837.34247 297.31055 DYNA PROP> 21.57228 -3790.63213 2087.82116 18.15444 2517.46251 DYNA INTERN> 680.33010 899.61754 0.00000 391.79479 299.40797 DYNA EXTERN> -1899.06730 -3679.07687 0.00000 -2530.34870 0.00000 DYNA PRESS> 0.00000 -1678.30834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782600 UPDECI: Nonbond update at step 782620 UPDECI: Nonbond update at step 782640 UPDECI: Nonbond update at step 782660 UPDECI: Nonbond update at step 782680 DYNA> 782700 1565.40000 -3808.35259 2034.03472 -5842.38730 298.11354 DYNA PROP> 21.54838 -3790.09622 2093.09519 18.25637 2219.40109 DYNA INTERN> 678.52195 921.81218 0.00000 394.93149 284.25904 DYNA EXTERN> -1876.49915 -3720.84226 0.00000 -2524.57054 0.00000 DYNA PRESS> 0.00000 -1479.60072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782700 UPDECI: Nonbond update at step 782720 UPDECI: Nonbond update at step 782740 UPDECI: Nonbond update at step 782760 UPDECI: Nonbond update at step 782780 DYNA> 782800 1565.60000 -3808.61672 2008.85396 -5817.47068 294.42298 DYNA PROP> 21.35293 -3789.79263 2067.07103 18.82409 2131.02033 DYNA INTERN> 677.83134 934.98637 0.00000 375.10363 313.80804 DYNA EXTERN> -1899.16211 -3697.80376 0.00000 -2522.23418 0.00000 DYNA PRESS> 0.00000 -1420.68022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 782800 1565.60000 -3808.61672 2008.85396 -5817.47068 294.42298 DYNA PROP> 21.35293 -3779.59760 2067.07103 29.01911 2131.02033 DYNA INTERN> 677.83134 934.98637 0.00000 375.10363 313.80804 DYNA EXTERN> -1899.16211 -3697.80376 0.00000 -2522.23418 0.00000 DYNA PRESS> 0.00000 -1420.68022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782800 UPDECI: Nonbond update at step 782820 UPDECI: Nonbond update at step 782840 UPDECI: Nonbond update at step 782860 UPDECI: Nonbond update at step 782880 DYNA> 782900 1565.80000 -3808.97516 2040.75301 -5849.72817 299.09819 DYNA PROP> 21.14260 -3789.11341 2098.18578 19.86175 3239.53075 DYNA INTERN> 682.31057 938.97980 0.00000 363.06596 285.49261 DYNA EXTERN> -1878.04130 -3733.11634 0.00000 -2508.41947 0.00000 DYNA PRESS> 0.00000 -2159.68716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 782900 UPDECI: Nonbond update at step 782920 UPDECI: Nonbond update at step 782940 UPDECI: Nonbond update at step 782960 UPDECI: Nonbond update at step 782980 DYNA> 783000 1566.00000 -3808.99718 2035.90649 -5844.90367 298.38787 DYNA PROP> 21.11938 -3789.87302 2093.43586 19.12417 2447.17940 DYNA INTERN> 680.63706 938.55007 0.00000 366.76332 298.68230 DYNA EXTERN> -1913.68412 -3701.27910 0.00000 -2514.57320 0.00000 DYNA PRESS> 0.00000 -1631.45293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1566.00000 -3809.65857 2029.28502 -5838.94359 297.41741 AVER PROP> 21.28951 -3790.20682 2087.64402 19.45175 2002.26139 AVER INTERN> 666.22183 930.84786 0.00000 386.16252 293.63542 AVER EXTERN> -1882.32951 -3708.49753 0.00000 -2524.98418 0.00000 AVER PRESS> 0.00000 -1334.84092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1566.00000 1.31865 24.50762 25.20175 3.59190 FLUC PROP> 0.22785 0.66414 23.92120 1.18171 730.38903 FLUC INTERN> 16.94973 20.29320 0.00000 12.91697 11.18155 FLUC EXTERN> 23.74146 20.99896 0.00000 11.07974 0.00000 FLUC PRESS> 0.00000 486.92602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.09322970E-03 2.09322970E-03 E AT STEP 0 : -3791.2545 -3791.2545 CORR. COEFFICIENT : 0.90984104 0.90984104 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 783000 1566.00000 -3808.99718 2035.90649 -5844.90367 298.38787 DYNA PROP> 21.11938 -3789.95464 2093.43586 19.04254 2447.17940 DYNA INTERN> 680.63706 938.55007 0.00000 366.76332 298.68230 DYNA EXTERN> -1913.68412 -3701.27910 0.00000 -2514.57320 0.00000 DYNA PRESS> 0.00000 -1631.45293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783000 UPDECI: Nonbond update at step 783020 UPDECI: Nonbond update at step 783040 UPDECI: Nonbond update at step 783060 UPDECI: Nonbond update at step 783080 DYNA> 783100 1566.20000 -3808.97493 2036.46358 -5845.43851 298.46952 DYNA PROP> 21.24034 -3790.32990 2094.30895 18.64503 1888.73281 DYNA INTERN> 659.93892 931.64211 0.00000 375.13338 299.48687 DYNA EXTERN> -1865.97663 -3707.18192 0.00000 -2538.48125 0.00000 DYNA PRESS> 0.00000 -1259.15521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783100 UPDECI: Nonbond update at step 783120 UPDECI: Nonbond update at step 783140 UPDECI: Nonbond update at step 783160 UPDECI: Nonbond update at step 783180 DYNA> 783200 1566.40000 -3808.88761 1995.82336 -5804.71097 292.51318 DYNA PROP> 21.38345 -3791.07607 2054.69210 17.81155 3515.54432 DYNA INTERN> 699.27447 944.51826 0.00000 381.22533 296.40267 DYNA EXTERN> -1843.92195 -3725.20713 0.00000 -2557.00262 0.00000 DYNA PRESS> 0.00000 -2343.69621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 783200 1566.40000 -3808.88761 1995.82336 -5804.71097 292.51318 DYNA PROP> 21.38345 -3786.08960 2054.69210 22.79802 3515.54432 DYNA INTERN> 699.27447 944.51826 0.00000 381.22533 296.40267 DYNA EXTERN> -1843.92195 -3725.20713 0.00000 -2557.00262 0.00000 DYNA PRESS> 0.00000 -2343.69621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783200 UPDECI: Nonbond update at step 783220 UPDECI: Nonbond update at step 783240 UPDECI: Nonbond update at step 783260 UPDECI: Nonbond update at step 783280 DYNA> 783300 1566.60000 -3809.29445 2033.11751 -5842.41195 297.97911 DYNA PROP> 21.16876 -3790.89978 2090.94507 18.39467 1424.98162 DYNA INTERN> 658.57341 924.17674 0.00000 388.70922 285.31885 DYNA EXTERN> -1859.68305 -3680.54433 0.00000 -2558.96281 0.00000 DYNA PRESS> 0.00000 -949.98775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783300 UPDECI: Nonbond update at step 783320 UPDECI: Nonbond update at step 783340 UPDECI: Nonbond update at step 783360 UPDECI: Nonbond update at step 783380 DYNA> 783400 1566.80000 -3810.77625 2020.36622 -5831.14247 296.11025 DYNA PROP> 20.97592 -3791.56124 2077.50349 19.21501 1250.68532 DYNA INTERN> 645.33373 950.87612 0.00000 368.11591 305.83138 DYNA EXTERN> -1820.91793 -3716.84347 0.00000 -2563.53821 0.00000 DYNA PRESS> 0.00000 -833.79021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 783400 1566.80000 -3810.77625 2020.36622 -5831.14247 296.11025 DYNA PROP> 20.97592 -3792.12263 2077.50349 18.65362 1250.68532 DYNA INTERN> 645.33373 950.87612 0.00000 368.11591 305.83138 DYNA EXTERN> -1820.91793 -3716.84347 0.00000 -2563.53821 0.00000 DYNA PRESS> 0.00000 -833.79021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783400 UPDECI: Nonbond update at step 783420 UPDECI: Nonbond update at step 783440 UPDECI: Nonbond update at step 783460 UPDECI: Nonbond update at step 783480 DYNA> 783500 1567.00000 -3809.51511 2014.23238 -5823.74750 295.21125 DYNA PROP> 21.21281 -3791.55813 2072.29279 17.95698 3463.37520 DYNA INTERN> 659.43636 951.41173 0.00000 358.43126 328.70679 DYNA EXTERN> -1864.23876 -3692.14867 0.00000 -2565.34620 0.00000 DYNA PRESS> 0.00000 -2308.91680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783500 UPDECI: Nonbond update at step 783520 UPDECI: Nonbond update at step 783540 UPDECI: Nonbond update at step 783560 UPDECI: Nonbond update at step 783580 DYNA> 783600 1567.20000 -3810.09019 2040.65259 -5850.74279 299.08347 DYNA PROP> 21.05487 -3790.87307 2097.78855 19.21712 2874.49099 DYNA INTERN> 650.19709 953.38873 0.00000 389.71398 290.84313 DYNA EXTERN> -1862.91774 -3728.26295 0.00000 -2543.70501 0.00000 DYNA PRESS> 0.00000 -1916.32733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 783600 1567.20000 -3810.09019 2040.65259 -5850.74279 299.08347 DYNA PROP> 21.05487 -3785.51655 2097.78855 24.57364 2874.49099 DYNA INTERN> 650.19709 953.38873 0.00000 389.71398 290.84313 DYNA EXTERN> -1862.91774 -3728.26295 0.00000 -2543.70501 0.00000 DYNA PRESS> 0.00000 -1916.32733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783600 UPDECI: Nonbond update at step 783620 UPDECI: Nonbond update at step 783640 UPDECI: Nonbond update at step 783660 UPDECI: Nonbond update at step 783680 DYNA> 783700 1567.40000 -3811.69258 2065.40593 -5877.09851 302.71139 DYNA PROP> 20.79445 -3790.92839 2121.13945 20.76419 2137.50709 DYNA INTERN> 656.31237 926.68915 0.00000 359.66473 306.32415 DYNA EXTERN> -1848.05127 -3736.12924 0.00000 -2541.90839 0.00000 DYNA PRESS> 0.00000 -1425.00472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783700 UPDECI: Nonbond update at step 783720 UPDECI: Nonbond update at step 783740 UPDECI: Nonbond update at step 783760 UPDECI: Nonbond update at step 783780 DYNA> 783800 1567.60000 -3808.35368 2012.13226 -5820.48594 294.90345 DYNA PROP> 21.61247 -3791.02467 2071.61029 17.32901 850.81041 DYNA INTERN> 671.10517 931.98928 0.00000 378.63895 315.67193 DYNA EXTERN> -1835.99124 -3757.79554 0.00000 -2524.10449 0.00000 DYNA PRESS> 0.00000 -567.20694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 783800 1567.60000 -3808.35368 2012.13226 -5820.48594 294.90345 DYNA PROP> 21.61247 -3785.08018 2071.61029 23.27350 850.81041 DYNA INTERN> 671.10517 931.98928 0.00000 378.63895 315.67193 DYNA EXTERN> -1835.99124 -3757.79554 0.00000 -2524.10449 0.00000 DYNA PRESS> 0.00000 -567.20694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783800 UPDECI: Nonbond update at step 783820 UPDECI: Nonbond update at step 783840 UPDECI: Nonbond update at step 783860 UPDECI: Nonbond update at step 783880 DYNA> 783900 1567.80000 -3810.37304 2059.77734 -5870.15037 301.88644 DYNA PROP> 21.16530 -3790.66674 2117.15624 19.70629 1962.11300 DYNA INTERN> 664.26300 920.28961 0.00000 378.79726 297.45076 DYNA EXTERN> -1847.74640 -3755.36098 0.00000 -2527.84363 0.00000 DYNA PRESS> 0.00000 -1308.07533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 783900 UPDECI: Nonbond update at step 783920 UPDECI: Nonbond update at step 783940 UPDECI: Nonbond update at step 783960 UPDECI: Nonbond update at step 783980 DYNA> 784000 1568.00000 -3808.25735 2024.37590 -5832.63325 296.69791 DYNA PROP> 21.32183 -3789.63516 2082.32857 18.62220 2217.57191 DYNA INTERN> 678.56927 903.90082 0.00000 385.22767 313.63429 DYNA EXTERN> -1857.56683 -3711.61833 0.00000 -2544.78013 0.00000 DYNA PRESS> 0.00000 -1478.38127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1568.00000 -3809.98788 2029.25820 -5839.24608 297.41348 AVER PROP> 21.13077 -3790.85752 2086.64603 19.13037 2163.03699 AVER INTERN> 663.35318 933.75987 0.00000 378.36686 301.77414 AVER EXTERN> -1854.51954 -3716.20847 0.00000 -2545.77211 0.00000 AVER PRESS> 0.00000 -1442.02466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1568.00000 1.05007 24.48153 25.02971 3.58808 FLUC PROP> 0.20186 0.51094 23.99175 1.01792 740.54052 FLUC INTERN> 18.04431 21.24580 0.00000 12.16900 12.98480 FLUC EXTERN> 18.79782 25.81904 0.00000 14.00848 0.00000 FLUC PRESS> 0.00000 493.69368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01160336E-04 -1.01160336E-04 E AT STEP 0 : -3790.8069 -3790.8069 CORR. COEFFICIENT : -5.71541583E-02 -5.71541583E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 784000 1568.00000 -3808.25735 2024.37590 -5832.63325 296.69791 DYNA PROP> 21.32183 -3784.63984 2082.32857 23.61751 2217.57191 DYNA INTERN> 678.56927 903.90082 0.00000 385.22767 313.63429 DYNA EXTERN> -1857.56683 -3711.61833 0.00000 -2544.78013 0.00000 DYNA PRESS> 0.00000 -1478.38127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784000 UPDECI: Nonbond update at step 784020 UPDECI: Nonbond update at step 784040 UPDECI: Nonbond update at step 784060 UPDECI: Nonbond update at step 784080 DYNA> 784100 1568.20000 -3806.71589 2024.96781 -5831.68370 296.78467 DYNA PROP> 21.15234 -3788.22981 2083.12942 18.48608 2215.47953 DYNA INTERN> 639.87323 980.81373 0.00000 363.37421 318.83112 DYNA EXTERN> -1865.85043 -3738.03860 0.00000 -2530.68697 0.00000 DYNA PRESS> 0.00000 -1476.98635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784100 UPDECI: Nonbond update at step 784120 UPDECI: Nonbond update at step 784140 UPDECI: Nonbond update at step 784160 UPDECI: Nonbond update at step 784180 DYNA> 784200 1568.40000 -3808.43209 2086.05358 -5894.48567 305.73756 DYNA PROP> 20.85954 -3787.30244 2141.75452 21.12965 2600.92140 DYNA INTERN> 668.07116 913.81075 0.00000 352.33477 289.62857 DYNA EXTERN> -1876.45744 -3702.74757 0.00000 -2539.12591 0.00000 DYNA PRESS> 0.00000 -1733.94760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 784200 1568.40000 -3808.43209 2086.05358 -5894.48567 305.73756 DYNA PROP> 20.85954 -3786.67781 2141.75452 21.75428 2600.92140 DYNA INTERN> 668.07116 913.81075 0.00000 352.33477 289.62857 DYNA EXTERN> -1876.45744 -3702.74757 0.00000 -2539.12591 0.00000 DYNA PRESS> 0.00000 -1733.94760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784200 UPDECI: Nonbond update at step 784220 UPDECI: Nonbond update at step 784240 UPDECI: Nonbond update at step 784260 UPDECI: Nonbond update at step 784280 DYNA> 784300 1568.60000 -3808.50110 2028.64406 -5837.14516 297.32347 DYNA PROP> 20.86113 -3787.57893 2083.97240 20.92217 2329.63425 DYNA INTERN> 657.03260 936.76831 0.00000 363.58819 300.19903 DYNA EXTERN> -1829.80385 -3721.71533 0.00000 -2543.21410 0.00000 DYNA PRESS> 0.00000 -1553.08950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784300 UPDECI: Nonbond update at step 784320 UPDECI: Nonbond update at step 784340 UPDECI: Nonbond update at step 784360 UPDECI: Nonbond update at step 784380 DYNA> 784400 1568.80000 -3809.17319 2055.33691 -5864.51010 301.23564 DYNA PROP> 20.75095 -3788.13908 2110.82099 21.03412 3089.08947 DYNA INTERN> 642.51169 944.34835 0.00000 363.55505 312.31581 DYNA EXTERN> -1862.55611 -3702.71080 0.00000 -2561.97411 0.00000 DYNA PRESS> 0.00000 -2059.39298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 784400 1568.80000 -3809.17319 2055.33691 -5864.51010 301.23564 DYNA PROP> 20.75095 -3790.38989 2110.82099 18.78331 3089.08947 DYNA INTERN> 642.51169 944.34835 0.00000 363.55505 312.31581 DYNA EXTERN> -1862.55611 -3702.71080 0.00000 -2561.97411 0.00000 DYNA PRESS> 0.00000 -2059.39298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784400 UPDECI: Nonbond update at step 784420 UPDECI: Nonbond update at step 784440 UPDECI: Nonbond update at step 784460 UPDECI: Nonbond update at step 784480 DYNA> 784500 1569.00000 -3808.60390 2038.68635 -5847.29025 298.79529 DYNA PROP> 20.94601 -3788.92153 2095.04879 19.68236 3369.54027 DYNA INTERN> 675.29548 912.57716 0.00000 374.39234 289.99956 DYNA EXTERN> -1849.49571 -3694.67826 0.00000 -2555.38081 0.00000 DYNA PRESS> 0.00000 -2246.36018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784500 UPDECI: Nonbond update at step 784520 UPDECI: Nonbond update at step 784540 UPDECI: Nonbond update at step 784560 UPDECI: Nonbond update at step 784580 DYNA> 784600 1569.20000 -3806.91487 2038.07574 -5844.99061 298.70580 DYNA PROP> 21.25220 -3788.97932 2096.27171 17.93555 2878.51523 DYNA INTERN> 671.33232 927.15955 0.00000 378.71787 286.00586 DYNA EXTERN> -1851.40497 -3707.63892 0.00000 -2549.16233 0.00000 DYNA PRESS> 0.00000 -1919.01016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 784600 1569.20000 -3806.91487 2038.07574 -5844.99061 298.70580 DYNA PROP> 21.25220 -3786.97661 2096.27171 19.93826 2878.51523 DYNA INTERN> 671.33232 927.15955 0.00000 378.71787 286.00586 DYNA EXTERN> -1851.40497 -3707.63892 0.00000 -2549.16233 0.00000 DYNA PRESS> 0.00000 -1919.01016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784600 UPDECI: Nonbond update at step 784620 UPDECI: Nonbond update at step 784640 UPDECI: Nonbond update at step 784660 UPDECI: Nonbond update at step 784680 DYNA> 784700 1569.40000 -3808.09521 2032.55874 -5840.65395 297.89721 DYNA PROP> 20.99435 -3788.25266 2089.06053 19.84254 2696.78143 DYNA INTERN> 664.96888 911.40370 0.00000 405.00740 277.84398 DYNA EXTERN> -1830.65645 -3733.75591 0.00000 -2535.46555 0.00000 DYNA PRESS> 0.00000 -1797.85428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784700 UPDECI: Nonbond update at step 784720 UPDECI: Nonbond update at step 784740 UPDECI: Nonbond update at step 784760 UPDECI: Nonbond update at step 784780 DYNA> 784800 1569.60000 -3807.35572 2051.95844 -5859.31417 300.74049 DYNA PROP> 20.93798 -3787.76593 2109.11636 19.58979 3377.73556 DYNA INTERN> 654.54327 933.91626 0.00000 383.73310 278.04128 DYNA EXTERN> -1852.52530 -3713.66705 0.00000 -2543.35572 0.00000 DYNA PRESS> 0.00000 -2251.82371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 784800 1569.60000 -3807.35572 2051.95844 -5859.31417 300.74049 DYNA PROP> 20.93798 -3789.31983 2109.11636 18.03589 3377.73556 DYNA INTERN> 654.54327 933.91626 0.00000 383.73310 278.04128 DYNA EXTERN> -1852.52530 -3713.66705 0.00000 -2543.35572 0.00000 DYNA PRESS> 0.00000 -2251.82371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784800 UPDECI: Nonbond update at step 784820 UPDECI: Nonbond update at step 784840 UPDECI: Nonbond update at step 784860 UPDECI: Nonbond update at step 784880 DYNA> 784900 1569.80000 -3806.74103 2032.37288 -5839.11391 297.86997 DYNA PROP> 20.96493 -3787.90928 2089.60076 18.83174 1390.85226 DYNA INTERN> 663.21753 939.26998 0.00000 356.74203 289.25758 DYNA EXTERN> -1838.76991 -3709.11504 0.00000 -2539.71608 0.00000 DYNA PRESS> 0.00000 -927.23484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 784900 UPDECI: Nonbond update at step 784920 UPDECI: Nonbond update at step 784940 UPDECI: Nonbond update at step 784960 UPDECI: Nonbond update at step 784980 DYNA> 785000 1570.00000 -3805.58162 2009.40073 -5814.98235 294.50311 DYNA PROP> 21.49326 -3787.97390 2068.12640 17.60772 1800.30251 DYNA INTERN> 695.93214 888.00455 0.00000 398.66031 296.55470 DYNA EXTERN> -1863.27950 -3680.40294 0.00000 -2550.45160 0.00000 DYNA PRESS> 0.00000 -1200.20167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1570.00000 -3807.29585 2025.63840 -5832.93425 296.88295 AVER PROP> 21.11117 -3788.19269 2082.94974 19.10317 2082.01780 AVER INTERN> 663.04281 934.94410 0.00000 378.08459 297.88981 AVER EXTERN> -1850.77966 -3712.52745 0.00000 -2543.58845 0.00000 AVER PRESS> 0.00000 -1388.01187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1570.00000 1.13861 24.33259 25.00613 3.56625 FLUC PROP> 0.20836 0.53028 23.76299 1.09863 815.41041 FLUC INTERN> 17.57569 22.08523 0.00000 14.78202 12.84795 FLUC EXTERN> 20.36964 20.96910 0.00000 8.18721 0.00000 FLUC PRESS> 0.00000 543.60694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.12456706E-04 5.12456706E-04 E AT STEP 0 : -3788.4492 -3788.4492 CORR. COEFFICIENT : 0.27897243 0.27897243 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 785000 1570.00000 -3805.58162 2009.40073 -5814.98235 294.50311 DYNA PROP> 21.49326 -3780.09442 2068.12640 25.48720 1800.30251 DYNA INTERN> 695.93214 888.00455 0.00000 398.66031 296.55470 DYNA EXTERN> -1863.27950 -3680.40294 0.00000 -2550.45160 0.00000 DYNA PRESS> 0.00000 -1200.20167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785000 UPDECI: Nonbond update at step 785020 UPDECI: Nonbond update at step 785040 UPDECI: Nonbond update at step 785060 UPDECI: Nonbond update at step 785080 DYNA> 785100 1570.20000 -3806.30377 1995.84348 -5802.14725 292.51613 DYNA PROP> 21.09089 -3786.98160 2053.22713 19.32218 1655.24203 DYNA INTERN> 661.29435 921.41890 0.00000 379.49475 304.67025 DYNA EXTERN> -1831.77120 -3706.05462 0.00000 -2531.19969 0.00000 DYNA PRESS> 0.00000 -1103.49468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785100 UPDECI: Nonbond update at step 785120 UPDECI: Nonbond update at step 785140 UPDECI: Nonbond update at step 785160 UPDECI: Nonbond update at step 785180 DYNA> 785200 1570.40000 -3803.25776 2005.03429 -5808.29204 293.86316 DYNA PROP> 21.25057 -3785.65336 2063.88969 17.60439 1505.84329 DYNA INTERN> 644.62865 937.29019 0.00000 380.49266 300.72379 DYNA EXTERN> -1855.72437 -3702.70410 0.00000 -2512.99887 0.00000 DYNA PRESS> 0.00000 -1003.89553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 785200 1570.40000 -3803.25776 2005.03429 -5808.29204 293.86316 DYNA PROP> 21.25057 -3780.54542 2063.88969 22.71233 1505.84329 DYNA INTERN> 644.62865 937.29019 0.00000 380.49266 300.72379 DYNA EXTERN> -1855.72437 -3702.70410 0.00000 -2512.99887 0.00000 DYNA PRESS> 0.00000 -1003.89553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785200 UPDECI: Nonbond update at step 785220 UPDECI: Nonbond update at step 785240 UPDECI: Nonbond update at step 785260 UPDECI: Nonbond update at step 785280 DYNA> 785300 1570.60000 -3804.45489 2022.40719 -5826.86208 296.40938 DYNA PROP> 21.26308 -3785.70804 2080.83714 18.74685 2504.00023 DYNA INTERN> 676.54514 935.93038 0.00000 383.17806 291.02656 DYNA EXTERN> -1864.15805 -3737.81423 0.00000 -2511.56994 0.00000 DYNA PRESS> 0.00000 -1669.33348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785300 UPDECI: Nonbond update at step 785320 UPDECI: Nonbond update at step 785340 UPDECI: Nonbond update at step 785360 UPDECI: Nonbond update at step 785380 DYNA> 785400 1570.80000 -3806.62683 2078.50694 -5885.13377 304.63150 DYNA PROP> 20.97904 -3786.47585 2135.16889 20.15098 1637.80836 DYNA INTERN> 655.56662 940.24569 0.00000 372.08322 295.51767 DYNA EXTERN> -1888.80176 -3745.53100 0.00000 -2514.21420 0.00000 DYNA PRESS> 0.00000 -1091.87224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 785400 1570.80000 -3806.62683 2078.50694 -5885.13377 304.63150 DYNA PROP> 20.97904 -3785.01619 2135.16889 21.61065 1637.80836 DYNA INTERN> 655.56662 940.24569 0.00000 372.08322 295.51767 DYNA EXTERN> -1888.80176 -3745.53100 0.00000 -2514.21420 0.00000 DYNA PRESS> 0.00000 -1091.87224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785400 UPDECI: Nonbond update at step 785420 UPDECI: Nonbond update at step 785440 UPDECI: Nonbond update at step 785460 UPDECI: Nonbond update at step 785480 DYNA> 785500 1571.00000 -3805.04868 2042.59554 -5847.64423 299.36824 DYNA PROP> 21.41344 -3786.39608 2101.20917 18.65260 2651.88326 DYNA INTERN> 715.48147 901.92970 0.00000 395.99436 293.00058 DYNA EXTERN> -1907.75540 -3726.34682 0.00000 -2519.94812 0.00000 DYNA PRESS> 0.00000 -1767.92218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785500 UPDECI: Nonbond update at step 785520 UPDECI: Nonbond update at step 785540 UPDECI: Nonbond update at step 785560 UPDECI: Nonbond update at step 785580 DYNA> 785600 1571.20000 -3807.28672 2060.38982 -5867.67654 301.97621 DYNA PROP> 21.07711 -3786.86813 2117.44339 20.41859 1047.62280 DYNA INTERN> 650.64006 914.35799 0.00000 383.79327 290.56636 DYNA EXTERN> -1830.89770 -3754.50224 0.00000 -2521.63428 0.00000 DYNA PRESS> 0.00000 -698.41520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 785600 1571.20000 -3807.28672 2060.38982 -5867.67654 301.97621 DYNA PROP> 21.07711 -3787.15049 2117.44339 20.13623 1047.62280 DYNA INTERN> 650.64006 914.35799 0.00000 383.79327 290.56636 DYNA EXTERN> -1830.89770 -3754.50224 0.00000 -2521.63428 0.00000 DYNA PRESS> 0.00000 -698.41520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785600 UPDECI: Nonbond update at step 785620 UPDECI: Nonbond update at step 785640 UPDECI: Nonbond update at step 785660 UPDECI: Nonbond update at step 785680 DYNA> 785700 1571.40000 -3805.59393 2028.53492 -5834.12885 297.30747 DYNA PROP> 21.14012 -3786.98609 2086.63744 18.60783 3138.53985 DYNA INTERN> 663.69447 935.34620 0.00000 396.35629 285.11423 DYNA EXTERN> -1880.79047 -3696.72230 0.00000 -2537.12725 0.00000 DYNA PRESS> 0.00000 -2092.35990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785700 UPDECI: Nonbond update at step 785720 UPDECI: Nonbond update at step 785740 UPDECI: Nonbond update at step 785760 UPDECI: Nonbond update at step 785780 DYNA> 785800 1571.60000 -3806.15418 2054.73068 -5860.88487 301.14679 DYNA PROP> 20.99726 -3786.75988 2112.16508 19.39430 838.58054 DYNA INTERN> 668.76782 909.20181 0.00000 382.31058 296.04209 DYNA EXTERN> -1855.69278 -3725.75418 0.00000 -2535.76021 0.00000 DYNA PRESS> 0.00000 -559.05369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 785800 1571.60000 -3806.15418 2054.73068 -5860.88487 301.14679 DYNA PROP> 20.99726 -3789.99058 2112.16508 16.16361 838.58054 DYNA INTERN> 668.76782 909.20181 0.00000 382.31058 296.04209 DYNA EXTERN> -1855.69278 -3725.75418 0.00000 -2535.76021 0.00000 DYNA PRESS> 0.00000 -559.05369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785800 UPDECI: Nonbond update at step 785820 UPDECI: Nonbond update at step 785840 UPDECI: Nonbond update at step 785860 UPDECI: Nonbond update at step 785880 DYNA> 785900 1571.80000 -3806.68424 2043.78805 -5850.47229 299.54301 DYNA PROP> 21.10308 -3787.14383 2100.91194 19.54041 2140.51729 DYNA INTERN> 665.99976 939.72190 0.00000 382.59990 303.64715 DYNA EXTERN> -1889.49596 -3714.21912 0.00000 -2538.72591 0.00000 DYNA PRESS> 0.00000 -1427.01153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 785900 UPDECI: Nonbond update at step 785920 UPDECI: Nonbond update at step 785940 UPDECI: Nonbond update at step 785960 UPDECI: Nonbond update at step 785980 DYNA> 786000 1572.00000 -3806.74740 2051.19142 -5857.93882 300.62807 DYNA PROP> 20.90270 -3786.60359 2107.93918 20.14381 1235.79027 DYNA INTERN> 626.06261 924.84665 0.00000 362.16719 303.85666 DYNA EXTERN> -1834.18561 -3707.26780 0.00000 -2533.41853 0.00000 DYNA PRESS> 0.00000 -823.86018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1572.00000 -3805.82628 2031.82117 -5837.64745 297.78911 AVER PROP> 21.15712 -3786.59980 2089.50257 19.22648 2084.73777 AVER INTERN> 664.22052 931.94304 0.00000 379.77774 305.42641 AVER EXTERN> -1870.42952 -3722.08325 0.00000 -2526.50239 0.00000 AVER PRESS> 0.00000 -1389.82518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1572.00000 1.23322 24.38949 25.08881 3.57459 FLUC PROP> 0.23280 0.62339 23.74124 1.18629 689.23400 FLUC INTERN> 18.56379 19.74646 0.00000 12.46840 12.31037 FLUC EXTERN> 17.26637 19.67045 0.00000 12.08701 0.00000 FLUC PRESS> 0.00000 459.48933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.34950637E-04 -6.34950637E-04 E AT STEP 0 : -3786.2820 -3786.2820 CORR. COEFFICIENT : -0.29403013 -0.29403013 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 786000 1572.00000 -3806.74740 2051.19142 -5857.93882 300.62807 DYNA PROP> 20.90270 -3787.02742 2107.93918 19.71998 1235.79027 DYNA INTERN> 626.06261 924.84665 0.00000 362.16719 303.85666 DYNA EXTERN> -1834.18561 -3707.26780 0.00000 -2533.41853 0.00000 DYNA PRESS> 0.00000 -823.86018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786000 UPDECI: Nonbond update at step 786020 UPDECI: Nonbond update at step 786040 UPDECI: Nonbond update at step 786060 UPDECI: Nonbond update at step 786080 DYNA> 786100 1572.20000 -3806.12188 2001.36315 -5807.48503 293.32511 DYNA PROP> 21.16769 -3787.04425 2059.00865 19.07764 239.89509 DYNA INTERN> 643.68371 946.94349 0.00000 384.34664 293.02455 DYNA EXTERN> -1856.52109 -3667.81680 0.00000 -2551.14554 0.00000 DYNA PRESS> 0.00000 -159.93006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786100 UPDECI: Nonbond update at step 786120 UPDECI: Nonbond update at step 786140 UPDECI: Nonbond update at step 786160 UPDECI: Nonbond update at step 786180 DYNA> 786200 1572.40000 -3805.52706 1975.88098 -5781.40804 289.59037 DYNA PROP> 21.38780 -3787.31479 2034.72627 18.21226 1737.00837 DYNA INTERN> 669.83697 915.33948 0.00000 370.33742 321.86018 DYNA EXTERN> -1822.07036 -3705.39125 0.00000 -2531.32047 0.00000 DYNA PRESS> 0.00000 -1158.00558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 786200 1572.40000 -3805.52706 1975.88098 -5781.40804 289.59037 DYNA PROP> 21.38780 -3778.58884 2034.72627 26.93822 1737.00837 DYNA INTERN> 669.83697 915.33948 0.00000 370.33742 321.86018 DYNA EXTERN> -1822.07036 -3705.39125 0.00000 -2531.32047 0.00000 DYNA PRESS> 0.00000 -1158.00558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786200 UPDECI: Nonbond update at step 786220 UPDECI: Nonbond update at step 786240 UPDECI: Nonbond update at step 786260 UPDECI: Nonbond update at step 786280 DYNA> 786300 1572.60000 -3805.83942 2002.76972 -5808.60914 293.53126 DYNA PROP> 21.30407 -3787.37764 2060.82068 18.46179 1814.73088 DYNA INTERN> 669.15759 946.22595 0.00000 362.90371 304.31762 DYNA EXTERN> -1825.49554 -3731.34192 0.00000 -2534.37656 0.00000 DYNA PRESS> 0.00000 -1209.82059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786300 UPDECI: Nonbond update at step 786320 UPDECI: Nonbond update at step 786340 UPDECI: Nonbond update at step 786360 UPDECI: Nonbond update at step 786380 DYNA> 786400 1572.80000 -3806.93016 2068.01102 -5874.94118 303.09319 DYNA PROP> 20.87147 -3786.44969 2124.22845 20.48047 1069.73562 DYNA INTERN> 618.25835 940.51609 0.00000 355.87426 309.69461 DYNA EXTERN> -1841.85254 -3723.80706 0.00000 -2533.62490 0.00000 DYNA PRESS> 0.00000 -713.15708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 786400 1572.80000 -3806.93016 2068.01102 -5874.94118 303.09319 DYNA PROP> 20.87147 -3785.37225 2124.22845 21.55791 1069.73562 DYNA INTERN> 618.25835 940.51609 0.00000 355.87426 309.69461 DYNA EXTERN> -1841.85254 -3723.80706 0.00000 -2533.62490 0.00000 DYNA PRESS> 0.00000 -713.15708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786400 UPDECI: Nonbond update at step 786420 UPDECI: Nonbond update at step 786440 UPDECI: Nonbond update at step 786460 UPDECI: Nonbond update at step 786480 DYNA> 786500 1573.00000 -3803.53275 2091.84609 -5895.37884 306.58653 DYNA PROP> 21.33441 -3785.32405 2150.20188 18.20871 2389.69877 DYNA INTERN> 661.70289 924.35976 0.00000 379.56554 290.79210 DYNA EXTERN> -1885.98242 -3738.62090 0.00000 -2527.19582 0.00000 DYNA PRESS> 0.00000 -1593.13252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786500 UPDECI: Nonbond update at step 786520 UPDECI: Nonbond update at step 786540 UPDECI: Nonbond update at step 786560 UPDECI: Nonbond update at step 786580 DYNA> 786600 1573.20000 -3803.30067 2017.68133 -5820.98200 295.71674 DYNA PROP> 21.13491 -3784.46456 2075.52950 18.83611 2353.17667 DYNA INTERN> 667.45134 951.24386 0.00000 370.61621 322.33652 DYNA EXTERN> -1872.18074 -3749.25055 0.00000 -2511.19863 0.00000 DYNA PRESS> 0.00000 -1568.78445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 786600 1573.20000 -3803.30067 2017.68133 -5820.98200 295.71674 DYNA PROP> 21.13491 -3781.66041 2075.52950 21.64026 2353.17667 DYNA INTERN> 667.45134 951.24386 0.00000 370.61621 322.33652 DYNA EXTERN> -1872.18074 -3749.25055 0.00000 -2511.19863 0.00000 DYNA PRESS> 0.00000 -1568.78445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786600 UPDECI: Nonbond update at step 786620 UPDECI: Nonbond update at step 786640 UPDECI: Nonbond update at step 786660 UPDECI: Nonbond update at step 786680 DYNA> 786700 1573.40000 -3805.29974 2067.03860 -5872.33835 302.95067 DYNA PROP> 20.70630 -3784.19302 2122.83717 21.10672 2389.56795 DYNA INTERN> 633.97969 936.62328 0.00000 406.37100 296.47256 DYNA EXTERN> -1870.95296 -3756.27328 0.00000 -2518.55864 0.00000 DYNA PRESS> 0.00000 -1593.04530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786700 UPDECI: Nonbond update at step 786720 UPDECI: Nonbond update at step 786740 UPDECI: Nonbond update at step 786760 UPDECI: Nonbond update at step 786780 DYNA> 786800 1573.60000 -3803.72390 2036.13877 -5839.86267 298.42191 DYNA PROP> 21.21510 -3785.11230 2094.11417 18.61160 1927.30653 DYNA INTERN> 670.54169 932.32321 0.00000 365.34717 312.73980 DYNA EXTERN> -1883.60152 -3716.87777 0.00000 -2520.33525 0.00000 DYNA PRESS> 0.00000 -1284.87102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 786800 1573.60000 -3803.72390 2036.13877 -5839.86267 298.42191 DYNA PROP> 21.21510 -3785.79744 2094.11417 17.92646 1927.30653 DYNA INTERN> 670.54169 932.32321 0.00000 365.34717 312.73980 DYNA EXTERN> -1883.60152 -3716.87777 0.00000 -2520.33525 0.00000 DYNA PRESS> 0.00000 -1284.87102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786800 UPDECI: Nonbond update at step 786820 UPDECI: Nonbond update at step 786840 UPDECI: Nonbond update at step 786860 UPDECI: Nonbond update at step 786880 DYNA> 786900 1573.80000 -3803.29703 2014.71737 -5818.01440 295.28234 DYNA PROP> 21.52024 -3785.05642 2073.37037 18.24061 2364.20938 DYNA INTERN> 667.73382 965.45959 0.00000 384.57743 288.70823 DYNA EXTERN> -1843.88998 -3758.70729 0.00000 -2521.89620 0.00000 DYNA PRESS> 0.00000 -1576.13959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 786900 UPDECI: Nonbond update at step 786920 UPDECI: Nonbond update at step 786940 UPDECI: Nonbond update at step 786960 UPDECI: Nonbond update at step 786980 DYNA> 787000 1574.00000 -3803.55770 2022.90373 -5826.46143 296.48215 DYNA PROP> 21.27654 -3785.37364 2081.24568 18.18406 1392.31516 DYNA INTERN> 675.25612 924.52581 0.00000 370.75210 300.65585 DYNA EXTERN> -1826.04427 -3739.56555 0.00000 -2532.04150 0.00000 DYNA PRESS> 0.00000 -928.21011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1574.00000 -3804.94298 2028.63601 -5833.57899 297.32229 AVER PROP> 21.12457 -3785.74667 2086.22986 19.19630 2085.17313 AVER INTERN> 661.61106 934.04295 0.00000 379.30493 303.98657 AVER EXTERN> -1867.83723 -3715.00696 0.00000 -2529.68033 0.00000 AVER PRESS> 0.00000 -1390.11542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1574.00000 1.58185 24.26241 24.75139 3.55596 FLUC PROP> 0.22172 1.13120 23.56478 1.20432 684.40792 FLUC INTERN> 18.02468 20.07304 0.00000 12.06516 10.88668 FLUC EXTERN> 18.14605 20.44856 0.00000 12.08222 0.00000 FLUC PRESS> 0.00000 456.27194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.03425120E-03 3.03425120E-03 E AT STEP 0 : -3787.2653 -3787.2653 CORR. COEFFICIENT : 0.77432268 0.77432268 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 787000 1574.00000 -3803.55770 2022.90373 -5826.46143 296.48215 DYNA PROP> 21.27654 -3783.46443 2081.24568 20.09327 1392.31516 DYNA INTERN> 675.25612 924.52581 0.00000 370.75210 300.65585 DYNA EXTERN> -1826.04427 -3739.56555 0.00000 -2532.04150 0.00000 DYNA PRESS> 0.00000 -928.21011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787000 UPDECI: Nonbond update at step 787020 UPDECI: Nonbond update at step 787040 UPDECI: Nonbond update at step 787060 UPDECI: Nonbond update at step 787080 DYNA> 787100 1574.20000 -3804.92609 2005.12065 -5810.04675 293.87582 DYNA PROP> 21.06437 -3785.95915 2062.62159 18.96694 1760.74074 DYNA INTERN> 669.38783 965.29523 0.00000 366.62499 305.40961 DYNA EXTERN> -1875.73288 -3700.30443 0.00000 -2540.72709 0.00000 DYNA PRESS> 0.00000 -1173.82716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787100 UPDECI: Nonbond update at step 787120 UPDECI: Nonbond update at step 787140 UPDECI: Nonbond update at step 787160 UPDECI: Nonbond update at step 787180 DYNA> 787200 1574.40000 -3804.46520 2057.81544 -5862.28064 301.59890 DYNA PROP> 21.43126 -3785.69951 2116.75179 18.76569 2706.18745 DYNA INTERN> 687.70038 898.79075 0.00000 389.21436 306.51331 DYNA EXTERN> -1850.28929 -3750.64572 0.00000 -2543.56443 0.00000 DYNA PRESS> 0.00000 -1804.12496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 787200 1574.40000 -3804.46520 2057.81544 -5862.28064 301.59890 DYNA PROP> 21.43126 -3782.12622 2116.75179 22.33898 2706.18745 DYNA INTERN> 687.70038 898.79075 0.00000 389.21436 306.51331 DYNA EXTERN> -1850.28929 -3750.64572 0.00000 -2543.56443 0.00000 DYNA PRESS> 0.00000 -1804.12496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787200 UPDECI: Nonbond update at step 787220 UPDECI: Nonbond update at step 787240 UPDECI: Nonbond update at step 787260 UPDECI: Nonbond update at step 787280 DYNA> 787300 1574.60000 -3805.81614 2055.17244 -5860.98857 301.21154 DYNA PROP> 21.13034 -3785.56776 2112.40474 20.24838 2218.70180 DYNA INTERN> 641.71789 927.14041 0.00000 389.69350 302.74890 DYNA EXTERN> -1851.44348 -3734.07526 0.00000 -2536.77054 0.00000 DYNA PRESS> 0.00000 -1479.13453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787300 UPDECI: Nonbond update at step 787320 UPDECI: Nonbond update at step 787340 UPDECI: Nonbond update at step 787360 UPDECI: Nonbond update at step 787380 DYNA> 787400 1574.80000 -3804.13519 2000.56182 -5804.69702 293.20766 DYNA PROP> 21.54494 -3786.04518 2059.46758 18.09001 1792.25815 DYNA INTERN> 690.89958 931.94550 0.00000 384.11715 312.04646 DYNA EXTERN> -1841.33428 -3746.43246 0.00000 -2535.93897 0.00000 DYNA PRESS> 0.00000 -1194.83877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 787400 1574.80000 -3804.13519 2000.56182 -5804.69702 293.20766 DYNA PROP> 21.54494 -3782.09540 2059.46758 22.03979 1792.25815 DYNA INTERN> 690.89958 931.94550 0.00000 384.11715 312.04646 DYNA EXTERN> -1841.33428 -3746.43246 0.00000 -2535.93897 0.00000 DYNA PRESS> 0.00000 -1194.83877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787400 UPDECI: Nonbond update at step 787420 UPDECI: Nonbond update at step 787440 UPDECI: Nonbond update at step 787460 UPDECI: Nonbond update at step 787480 DYNA> 787500 1575.00000 -3804.98969 2025.46050 -5830.45019 296.85688 DYNA PROP> 21.52934 -3786.44472 2084.30059 18.54497 1619.50006 DYNA INTERN> 679.80375 947.33887 0.00000 366.38077 285.80193 DYNA EXTERN> -1872.54792 -3695.86117 0.00000 -2541.36641 0.00000 DYNA PRESS> 0.00000 -1079.66670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787500 UPDECI: Nonbond update at step 787520 UPDECI: Nonbond update at step 787540 UPDECI: Nonbond update at step 787560 UPDECI: Nonbond update at step 787580 DYNA> 787600 1575.20000 -3806.03167 1992.62092 -5798.65258 292.04382 DYNA PROP> 21.36654 -3787.35857 2050.92408 18.67310 2158.55011 DYNA INTERN> 650.28391 969.01219 0.00000 397.92272 317.19728 DYNA EXTERN> -1883.61715 -3701.54461 0.00000 -2547.90693 0.00000 DYNA PRESS> 0.00000 -1439.03341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 787600 1575.20000 -3806.03167 1992.62092 -5798.65258 292.04382 DYNA PROP> 21.36654 -3788.17992 2050.92408 17.85175 2158.55011 DYNA INTERN> 650.28391 969.01219 0.00000 397.92272 317.19728 DYNA EXTERN> -1883.61715 -3701.54461 0.00000 -2547.90693 0.00000 DYNA PRESS> 0.00000 -1439.03341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787600 UPDECI: Nonbond update at step 787620 UPDECI: Nonbond update at step 787640 UPDECI: Nonbond update at step 787660 UPDECI: Nonbond update at step 787680 DYNA> 787700 1575.40000 -3806.98015 2044.21295 -5851.19309 299.60529 DYNA PROP> 21.14223 -3786.98631 2101.79072 19.99384 1078.40509 DYNA INTERN> 653.14866 915.94752 0.00000 383.75397 306.87963 DYNA EXTERN> -1832.15272 -3735.73298 0.00000 -2543.03716 0.00000 DYNA PRESS> 0.00000 -718.93673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787700 UPDECI: Nonbond update at step 787720 UPDECI: Nonbond update at step 787740 UPDECI: Nonbond update at step 787760 UPDECI: Nonbond update at step 787780 DYNA> 787800 1575.60000 -3806.51435 2044.68045 -5851.19480 299.67380 DYNA PROP> 21.41156 -3786.81596 2102.61709 19.69838 3233.50192 DYNA INTERN> 683.96069 930.98888 0.00000 394.11514 303.09208 DYNA EXTERN> -1906.98968 -3697.55599 0.00000 -2558.80592 0.00000 DYNA PRESS> 0.00000 -2155.66794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 787800 1575.60000 -3806.51435 2044.68045 -5851.19480 299.67380 DYNA PROP> 21.41156 -3787.89609 2102.61709 18.61825 3233.50192 DYNA INTERN> 683.96069 930.98888 0.00000 394.11514 303.09208 DYNA EXTERN> -1906.98968 -3697.55599 0.00000 -2558.80592 0.00000 DYNA PRESS> 0.00000 -2155.66794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787800 UPDECI: Nonbond update at step 787820 UPDECI: Nonbond update at step 787840 UPDECI: Nonbond update at step 787860 UPDECI: Nonbond update at step 787880 DYNA> 787900 1575.80000 -3803.81614 1986.68981 -5790.50595 291.17454 DYNA PROP> 21.58573 -3786.23310 2046.27959 17.58304 1969.50821 DYNA INTERN> 688.45876 930.47594 0.00000 383.54888 312.55950 DYNA EXTERN> -1831.34446 -3732.45723 0.00000 -2541.74734 0.00000 DYNA PRESS> 0.00000 -1313.00547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 787900 UPDECI: Nonbond update at step 787920 UPDECI: Nonbond update at step 787940 UPDECI: Nonbond update at step 787960 UPDECI: Nonbond update at step 787980 DYNA> 788000 1576.00000 -3805.30410 2018.45596 -5823.76005 295.83027 DYNA PROP> 21.35033 -3785.80496 2076.29826 19.49913 1722.81970 DYNA INTERN> 669.52122 925.36992 0.00000 383.73295 302.17957 DYNA EXTERN> -1866.07613 -3709.55851 0.00000 -2528.92907 0.00000 DYNA PRESS> 0.00000 -1148.54647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1576.00000 -3805.70831 2030.90791 -5836.61622 297.65526 AVER PROP> 21.22021 -3786.37827 2088.89415 19.33004 2065.12128 AVER INTERN> 664.22198 937.26580 0.00000 381.42352 299.44289 AVER EXTERN> -1857.27094 -3719.63826 0.00000 -2542.06121 0.00000 AVER PRESS> 0.00000 -1376.74752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1576.00000 1.19600 24.42510 25.10281 3.57981 FLUC PROP> 0.22300 0.57823 23.84073 1.14018 669.16562 FLUC INTERN> 17.71335 20.48398 0.00000 11.97649 10.95644 FLUC EXTERN> 20.04473 17.92636 0.00000 7.43186 0.00000 FLUC PRESS> 0.00000 446.11041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00779988E-03 -1.00779988E-03 E AT STEP 0 : -3785.8739 -3785.8739 CORR. COEFFICIENT : -0.50313688 -0.50313688 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 788000 1576.00000 -3805.30410 2018.45596 -5823.76005 295.83027 DYNA PROP> 21.35033 -3783.75077 2076.29826 21.55333 1722.81970 DYNA INTERN> 669.52122 925.36992 0.00000 383.73295 302.17957 DYNA EXTERN> -1866.07613 -3709.55851 0.00000 -2528.92907 0.00000 DYNA PRESS> 0.00000 -1148.54647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788000 UPDECI: Nonbond update at step 788020 UPDECI: Nonbond update at step 788040 UPDECI: Nonbond update at step 788060 UPDECI: Nonbond update at step 788080 DYNA> 788100 1576.20000 -3802.98072 2023.19959 -5826.18031 296.52551 DYNA PROP> 21.46645 -3785.63062 2082.46433 17.35010 2188.31033 DYNA INTERN> 666.69387 941.60890 0.00000 382.26592 297.26317 DYNA EXTERN> -1876.13100 -3714.05300 0.00000 -2523.82817 0.00000 DYNA PRESS> 0.00000 -1458.87355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788100 UPDECI: Nonbond update at step 788120 UPDECI: Nonbond update at step 788140 UPDECI: Nonbond update at step 788160 UPDECI: Nonbond update at step 788180 DYNA> 788200 1576.40000 -3805.56047 2037.53975 -5843.10023 298.62725 DYNA PROP> 21.13018 -3785.43492 2094.66674 20.12555 791.93603 DYNA INTERN> 667.16686 940.85628 0.00000 358.79426 288.24965 DYNA EXTERN> -1847.64249 -3717.30829 0.00000 -2533.21649 0.00000 DYNA PRESS> 0.00000 -527.95735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 788200 1576.40000 -3805.56047 2037.53975 -5843.10023 298.62725 DYNA PROP> 21.13018 -3785.24121 2094.66674 20.31926 791.93603 DYNA INTERN> 667.16686 940.85628 0.00000 358.79426 288.24965 DYNA EXTERN> -1847.64249 -3717.30829 0.00000 -2533.21649 0.00000 DYNA PRESS> 0.00000 -527.95735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788200 UPDECI: Nonbond update at step 788220 UPDECI: Nonbond update at step 788240 UPDECI: Nonbond update at step 788260 UPDECI: Nonbond update at step 788280 DYNA> 788300 1576.60000 -3803.15340 2004.61835 -5807.77175 293.80220 DYNA PROP> 21.67964 -3786.24745 2064.38528 16.90595 2430.79456 DYNA INTERN> 676.49736 948.85911 0.00000 387.15357 292.77757 DYNA EXTERN> -1846.27081 -3733.13442 0.00000 -2533.65414 0.00000 DYNA PRESS> 0.00000 -1620.52970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788300 UPDECI: Nonbond update at step 788320 UPDECI: Nonbond update at step 788340 UPDECI: Nonbond update at step 788360 UPDECI: Nonbond update at step 788380 DYNA> 788400 1576.80000 -3806.74325 2066.59571 -5873.33896 302.88576 DYNA PROP> 20.79887 -3785.42361 2122.35127 21.31964 2658.40917 DYNA INTERN> 653.62274 937.52014 0.00000 367.37030 285.13830 DYNA EXTERN> -1844.37948 -3732.72388 0.00000 -2539.88708 0.00000 DYNA PRESS> 0.00000 -1772.27278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 788400 1576.80000 -3806.74325 2066.59571 -5873.33896 302.88576 DYNA PROP> 20.79887 -3780.96524 2122.35127 25.77801 2658.40917 DYNA INTERN> 653.62274 937.52014 0.00000 367.37030 285.13830 DYNA EXTERN> -1844.37948 -3732.72388 0.00000 -2539.88708 0.00000 DYNA PRESS> 0.00000 -1772.27278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788400 UPDECI: Nonbond update at step 788420 UPDECI: Nonbond update at step 788440 UPDECI: Nonbond update at step 788460 UPDECI: Nonbond update at step 788480 DYNA> 788500 1577.00000 -3804.85277 2007.05230 -5811.90507 294.15892 DYNA PROP> 21.30834 -3785.57027 2065.21427 19.28250 1267.35239 DYNA INTERN> 680.77761 907.31526 0.00000 385.96513 313.10575 DYNA EXTERN> -1826.10732 -3732.94587 0.00000 -2540.01563 0.00000 DYNA PRESS> 0.00000 -844.90160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788500 UPDECI: Nonbond update at step 788520 UPDECI: Nonbond update at step 788540 UPDECI: Nonbond update at step 788560 UPDECI: Nonbond update at step 788580 DYNA> 788600 1577.20000 -3803.35219 2012.65093 -5816.00312 294.97947 DYNA PROP> 21.67488 -3785.29524 2072.42725 18.05695 1421.20553 DYNA INTERN> 668.83709 954.81403 0.00000 379.85079 305.21073 DYNA EXTERN> -1852.88627 -3738.75682 0.00000 -2533.07267 0.00000 DYNA PRESS> 0.00000 -947.47035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 788600 1577.20000 -3803.35219 2012.65093 -5816.00312 294.97947 DYNA PROP> 21.67488 -3781.75523 2072.42725 21.59696 1421.20553 DYNA INTERN> 668.83709 954.81403 0.00000 379.85079 305.21073 DYNA EXTERN> -1852.88627 -3738.75682 0.00000 -2533.07267 0.00000 DYNA PRESS> 0.00000 -947.47035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788600 UPDECI: Nonbond update at step 788620 UPDECI: Nonbond update at step 788640 UPDECI: Nonbond update at step 788660 UPDECI: Nonbond update at step 788680 DYNA> 788700 1577.40000 -3802.68443 2029.14619 -5831.83062 297.39706 DYNA PROP> 21.81368 -3785.66915 2089.68899 17.01528 1639.50618 DYNA INTERN> 694.31166 901.08148 0.00000 389.14673 294.28693 DYNA EXTERN> -1831.95241 -3743.79984 0.00000 -2534.90517 0.00000 DYNA PRESS> 0.00000 -1093.00412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788700 UPDECI: Nonbond update at step 788720 UPDECI: Nonbond update at step 788740 UPDECI: Nonbond update at step 788760 UPDECI: Nonbond update at step 788780 DYNA> 788800 1577.60000 -3805.47131 2041.24371 -5846.71502 299.17011 DYNA PROP> 21.38446 -3785.42466 2099.59945 20.04664 1591.07960 DYNA INTERN> 640.45639 916.97847 0.00000 388.40559 323.07754 DYNA EXTERN> -1860.43295 -3719.10676 0.00000 -2536.09330 0.00000 DYNA PRESS> 0.00000 -1060.71974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 788800 1577.60000 -3805.47131 2041.24371 -5846.71502 299.17011 DYNA PROP> 21.38446 -3780.90929 2099.59945 24.56202 1591.07960 DYNA INTERN> 640.45639 916.97847 0.00000 388.40559 323.07754 DYNA EXTERN> -1860.43295 -3719.10676 0.00000 -2536.09330 0.00000 DYNA PRESS> 0.00000 -1060.71974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788800 UPDECI: Nonbond update at step 788820 UPDECI: Nonbond update at step 788840 UPDECI: Nonbond update at step 788860 UPDECI: Nonbond update at step 788880 DYNA> 788900 1577.80000 -3806.25003 2048.80437 -5855.05440 300.27822 DYNA PROP> 21.24607 -3785.06972 2106.23610 21.18030 2053.69646 DYNA INTERN> 669.03659 922.46721 0.00000 374.58658 290.75726 DYNA EXTERN> -1846.71678 -3729.66708 0.00000 -2535.51819 0.00000 DYNA PRESS> 0.00000 -1369.13097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 788900 UPDECI: Nonbond update at step 788920 UPDECI: Nonbond update at step 788940 UPDECI: Nonbond update at step 788960 UPDECI: Nonbond update at step 788980 DYNA> 789000 1578.00000 -3804.16045 2048.29270 -5852.45315 300.20323 DYNA PROP> 21.38082 -3785.08916 2107.34124 19.07128 1839.46370 DYNA INTERN> 653.04940 951.97677 0.00000 389.87211 288.95582 DYNA EXTERN> -1864.54943 -3732.33255 0.00000 -2539.42527 0.00000 DYNA PRESS> 0.00000 -1226.30914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1578.00000 -3804.85125 2030.62070 -5835.47195 297.61317 AVER PROP> 21.27754 -3785.48097 2088.73987 19.37028 2130.07127 AVER INTERN> 669.64103 933.07507 0.00000 379.19977 296.14448 AVER EXTERN> -1857.97873 -3719.98277 0.00000 -2535.57080 0.00000 AVER PRESS> 0.00000 -1420.04752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1578.00000 1.22213 23.01326 23.89300 3.37288 FLUC PROP> 0.25675 0.36601 22.17440 1.30174 663.55202 FLUC INTERN> 18.01207 19.73202 0.00000 11.31366 13.03663 FLUC EXTERN> 21.00829 17.96461 0.00000 5.60280 0.00000 FLUC PRESS> 0.00000 442.36801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.38224600E-04 2.38224600E-04 E AT STEP 0 : -3785.6002 -3785.6002 CORR. COEFFICIENT : 0.18788936 0.18788936 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 789000 1578.00000 -3804.16045 2048.29270 -5852.45315 300.20323 DYNA PROP> 21.38082 -3788.17417 2107.34124 15.98628 1839.46370 DYNA INTERN> 653.04940 951.97677 0.00000 389.87211 288.95582 DYNA EXTERN> -1864.54943 -3732.33255 0.00000 -2539.42527 0.00000 DYNA PRESS> 0.00000 -1226.30914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789000 UPDECI: Nonbond update at step 789020 UPDECI: Nonbond update at step 789040 UPDECI: Nonbond update at step 789060 UPDECI: Nonbond update at step 789080 DYNA> 789100 1578.20000 -3804.79959 2059.79183 -5864.59142 301.88857 DYNA PROP> 21.24429 -3785.47583 2118.45272 19.32376 2576.24679 DYNA INTERN> 668.93316 907.30589 0.00000 391.27550 306.72780 DYNA EXTERN> -1868.64966 -3724.39885 0.00000 -2545.78525 0.00000 DYNA PRESS> 0.00000 -1717.49786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789100 UPDECI: Nonbond update at step 789120 UPDECI: Nonbond update at step 789140 UPDECI: Nonbond update at step 789160 UPDECI: Nonbond update at step 789180 DYNA> 789200 1578.40000 -3805.15110 2033.18826 -5838.33936 297.98948 DYNA PROP> 21.54489 -3786.54086 2092.55533 18.61024 2326.31526 DYNA INTERN> 686.10649 954.74361 0.00000 376.83211 293.66977 DYNA EXTERN> -1858.03228 -3754.34146 0.00000 -2537.31760 0.00000 DYNA PRESS> 0.00000 -1550.87684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 789200 1578.40000 -3805.15110 2033.18826 -5838.33936 297.98948 DYNA PROP> 21.54489 -3791.65489 2092.55533 13.49621 2326.31526 DYNA INTERN> 686.10649 954.74361 0.00000 376.83211 293.66977 DYNA EXTERN> -1858.03228 -3754.34146 0.00000 -2537.31760 0.00000 DYNA PRESS> 0.00000 -1550.87684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789200 UPDECI: Nonbond update at step 789220 UPDECI: Nonbond update at step 789240 UPDECI: Nonbond update at step 789260 UPDECI: Nonbond update at step 789280 DYNA> 789300 1578.60000 -3806.48588 2059.33660 -5865.82248 301.82185 DYNA PROP> 21.30162 -3785.59473 2117.21547 20.89115 2632.31420 DYNA INTERN> 688.19623 949.16447 0.00000 337.45976 297.64270 DYNA EXTERN> -1845.49171 -3754.96219 0.00000 -2537.83174 0.00000 DYNA PRESS> 0.00000 -1754.87614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789300 UPDECI: Nonbond update at step 789320 UPDECI: Nonbond update at step 789340 UPDECI: Nonbond update at step 789360 UPDECI: Nonbond update at step 789380 DYNA> 789400 1578.80000 -3805.21920 2091.63029 -5896.84950 306.55490 DYNA PROP> 21.05705 -3784.71356 2149.66164 20.50564 1787.34983 DYNA INTERN> 633.83388 906.34239 0.00000 369.80433 323.45128 DYNA EXTERN> -1855.73305 -3732.65840 0.00000 -2541.88992 0.00000 DYNA PRESS> 0.00000 -1191.56655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 789400 1578.80000 -3805.21920 2091.63029 -5896.84950 306.55490 DYNA PROP> 21.05705 -3784.22368 2149.66164 20.99552 1787.34983 DYNA INTERN> 633.83388 906.34239 0.00000 369.80433 323.45128 DYNA EXTERN> -1855.73305 -3732.65840 0.00000 -2541.88992 0.00000 DYNA PRESS> 0.00000 -1191.56655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789400 UPDECI: Nonbond update at step 789420 UPDECI: Nonbond update at step 789440 UPDECI: Nonbond update at step 789460 UPDECI: Nonbond update at step 789480 DYNA> 789500 1579.00000 -3804.06472 2025.19190 -5829.25661 296.81751 DYNA PROP> 21.23540 -3784.01599 2083.75428 20.04873 2808.76087 DYNA INTERN> 672.80378 951.18896 0.00000 364.79083 295.42548 DYNA EXTERN> -1849.17210 -3723.78853 0.00000 -2540.50503 0.00000 DYNA PRESS> 0.00000 -1872.50724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789500 UPDECI: Nonbond update at step 789520 UPDECI: Nonbond update at step 789540 UPDECI: Nonbond update at step 789560 UPDECI: Nonbond update at step 789580 DYNA> 789600 1579.20000 -3804.26935 2049.86462 -5854.13398 300.43361 DYNA PROP> 21.06885 -3784.36236 2107.51054 19.90699 2412.20575 DYNA INTERN> 642.79529 975.43486 0.00000 367.88963 297.82390 DYNA EXTERN> -1879.87129 -3699.61730 0.00000 -2558.58906 0.00000 DYNA PRESS> 0.00000 -1608.13716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 789600 1579.20000 -3804.26935 2049.86462 -5854.13398 300.43361 DYNA PROP> 21.06885 -3784.40004 2107.51054 19.86932 2412.20575 DYNA INTERN> 642.79529 975.43486 0.00000 367.88963 297.82390 DYNA EXTERN> -1879.87129 -3699.61730 0.00000 -2558.58906 0.00000 DYNA PRESS> 0.00000 -1608.13716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789600 UPDECI: Nonbond update at step 789620 UPDECI: Nonbond update at step 789640 UPDECI: Nonbond update at step 789660 UPDECI: Nonbond update at step 789680 DYNA> 789700 1579.40000 -3803.27804 2007.93282 -5811.21086 294.28797 DYNA PROP> 21.38395 -3784.07888 2066.38127 19.19916 2406.78233 DYNA INTERN> 677.67369 938.18878 0.00000 389.90076 299.74841 DYNA EXTERN> -1849.72479 -3724.75813 0.00000 -2542.23959 0.00000 DYNA PRESS> 0.00000 -1604.52155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789700 UPDECI: Nonbond update at step 789720 UPDECI: Nonbond update at step 789740 UPDECI: Nonbond update at step 789760 UPDECI: Nonbond update at step 789780 DYNA> 789800 1579.60000 -3803.92647 2068.68163 -5872.60810 303.19148 DYNA PROP> 21.08887 -3783.80292 2126.82768 20.12355 2960.24964 DYNA INTERN> 680.21659 941.99024 0.00000 368.29763 283.43597 DYNA EXTERN> -1864.01775 -3731.75711 0.00000 -2550.77366 0.00000 DYNA PRESS> 0.00000 -1973.49976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 789800 1579.60000 -3803.92647 2068.68163 -5872.60810 303.19148 DYNA PROP> 21.08887 -3779.84191 2126.82768 24.08456 2960.24964 DYNA INTERN> 680.21659 941.99024 0.00000 368.29763 283.43597 DYNA EXTERN> -1864.01775 -3731.75711 0.00000 -2550.77366 0.00000 DYNA PRESS> 0.00000 -1973.49976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789800 UPDECI: Nonbond update at step 789820 UPDECI: Nonbond update at step 789840 UPDECI: Nonbond update at step 789860 UPDECI: Nonbond update at step 789880 DYNA> 789900 1579.80000 -3802.22604 2034.29400 -5836.52003 298.15154 DYNA PROP> 21.59297 -3784.13791 2094.46111 18.08813 2889.85552 DYNA INTERN> 688.63597 928.61802 0.00000 391.81067 284.15604 DYNA EXTERN> -1881.74757 -3702.49792 0.00000 -2545.49525 0.00000 DYNA PRESS> 0.00000 -1926.57035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 789900 UPDECI: Nonbond update at step 789920 UPDECI: Nonbond update at step 789940 UPDECI: Nonbond update at step 789960 UPDECI: Nonbond update at step 789980 DYNA> 790000 1580.00000 -3803.52315 2024.51658 -5828.03973 296.71853 DYNA PROP> 21.35076 -3783.71100 2082.87936 19.81215 2325.25578 DYNA INTERN> 663.68590 967.53111 0.00000 381.87539 301.53465 DYNA EXTERN> -1892.14054 -3708.03029 0.00000 -2542.49596 0.00000 DYNA PRESS> 0.00000 -1550.17052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1580.00000 -3804.16254 2030.64809 -5834.81063 297.61718 AVER PROP> 21.31567 -3784.62949 2089.24261 19.53305 2083.83996 AVER INTERN> 672.18011 935.53101 0.00000 383.37936 298.99524 AVER EXTERN> -1856.44625 -3725.82748 0.00000 -2542.62264 0.00000 AVER PRESS> 0.00000 -1389.22664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1580.00000 1.29563 24.67982 25.44952 3.61714 FLUC PROP> 0.20316 0.87625 24.12278 1.04478 734.11588 FLUC INTERN> 17.60792 18.92550 0.00000 13.36565 12.36943 FLUC EXTERN> 19.16505 17.50281 0.00000 7.30958 0.00000 FLUC PRESS> 0.00000 489.41059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.37840378E-03 2.37840378E-03 E AT STEP 0 : -3785.8199 -3785.8199 CORR. COEFFICIENT : 0.78355428 0.78355428 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 790000 1580.00000 -3803.52315 2024.51658 -5828.03973 296.71853 DYNA PROP> 21.35076 -3783.17826 2082.87936 20.34489 2325.25578 DYNA INTERN> 663.68590 967.53111 0.00000 381.87539 301.53465 DYNA EXTERN> -1892.14054 -3708.03029 0.00000 -2542.49596 0.00000 DYNA PRESS> 0.00000 -1550.17052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790000 UPDECI: Nonbond update at step 790020 UPDECI: Nonbond update at step 790040 UPDECI: Nonbond update at step 790060 UPDECI: Nonbond update at step 790080 DYNA> 790100 1580.20000 -3802.10823 2042.32670 -5844.43493 299.32883 DYNA PROP> 21.41894 -3782.67830 2101.07997 19.42993 39.37040 DYNA INTERN> 678.74723 936.44450 0.00000 362.52350 307.17862 DYNA EXTERN> -1862.49273 -3748.01268 0.00000 -2518.82337 0.00000 DYNA PRESS> 0.00000 -26.24693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790100 UPDECI: Nonbond update at step 790120 UPDECI: Nonbond update at step 790140 UPDECI: Nonbond update at step 790160 UPDECI: Nonbond update at step 790180 DYNA> 790200 1580.40000 -3802.35919 2040.55318 -5842.91237 299.06890 DYNA PROP> 21.45184 -3782.86036 2099.96608 19.49883 2137.41144 DYNA INTERN> 675.40284 941.95747 0.00000 356.05859 301.26061 DYNA EXTERN> -1873.06788 -3718.77322 0.00000 -2525.75078 0.00000 DYNA PRESS> 0.00000 -1424.94096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 790200 1580.40000 -3802.35919 2040.55318 -5842.91237 299.06890 DYNA PROP> 21.45184 -3782.86940 2099.96608 19.48979 2137.41144 DYNA INTERN> 675.40284 941.95747 0.00000 356.05859 301.26061 DYNA EXTERN> -1873.06788 -3718.77322 0.00000 -2525.75078 0.00000 DYNA PRESS> 0.00000 -1424.94096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790200 UPDECI: Nonbond update at step 790220 UPDECI: Nonbond update at step 790240 UPDECI: Nonbond update at step 790260 UPDECI: Nonbond update at step 790280 DYNA> 790300 1580.60000 -3804.56675 2030.78430 -5835.35106 297.63715 DYNA PROP> 21.02072 -3782.42111 2087.58435 22.14565 2658.03768 DYNA INTERN> 648.63687 943.14265 0.00000 383.98099 323.06623 DYNA EXTERN> -1864.26641 -3749.81649 0.00000 -2520.09488 0.00000 DYNA PRESS> 0.00000 -1772.02512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790300 UPDECI: Nonbond update at step 790320 UPDECI: Nonbond update at step 790340 UPDECI: Nonbond update at step 790360 UPDECI: Nonbond update at step 790380 DYNA> 790400 1580.80000 -3803.73849 2036.36230 -5840.10080 298.45467 DYNA PROP> 21.41660 -3782.90010 2094.16162 20.83839 1953.60667 DYNA INTERN> 693.27509 915.33849 0.00000 383.50137 285.74472 DYNA EXTERN> -1853.34101 -3737.47548 0.00000 -2527.14397 0.00000 DYNA PRESS> 0.00000 -1302.40445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 790400 1580.80000 -3803.73849 2036.36230 -5840.10080 298.45467 DYNA PROP> 21.41660 -3791.02591 2094.16162 12.71258 1953.60667 DYNA INTERN> 693.27509 915.33849 0.00000 383.50137 285.74472 DYNA EXTERN> -1853.34101 -3737.47548 0.00000 -2527.14397 0.00000 DYNA PRESS> 0.00000 -1302.40445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790400 UPDECI: Nonbond update at step 790420 UPDECI: Nonbond update at step 790440 UPDECI: Nonbond update at step 790460 UPDECI: Nonbond update at step 790480 DYNA> 790500 1581.00000 -3802.03854 2027.02604 -5829.06458 297.08633 DYNA PROP> 21.29784 -3782.66388 2086.20654 19.37466 2825.98568 DYNA INTERN> 659.15662 964.45545 0.00000 377.74588 302.96271 DYNA EXTERN> -1888.17900 -3693.76831 0.00000 -2551.43793 0.00000 DYNA PRESS> 0.00000 -1883.99045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790500 UPDECI: Nonbond update at step 790520 UPDECI: Nonbond update at step 790540 UPDECI: Nonbond update at step 790560 UPDECI: Nonbond update at step 790580 DYNA> 790600 1581.20000 -3801.95129 1986.04002 -5787.99131 291.07931 DYNA PROP> 21.74020 -3783.64011 2046.13655 18.31118 1533.23128 DYNA INTERN> 698.73597 938.78511 0.00000 382.57431 292.07047 DYNA EXTERN> -1862.85332 -3678.96979 0.00000 -2558.33407 0.00000 DYNA PRESS> 0.00000 -1022.15419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 790600 1581.20000 -3801.95129 1986.04002 -5787.99131 291.07931 DYNA PROP> 21.74020 -3778.13227 2046.13655 23.81902 1533.23128 DYNA INTERN> 698.73597 938.78511 0.00000 382.57431 292.07047 DYNA EXTERN> -1862.85332 -3678.96979 0.00000 -2558.33407 0.00000 DYNA PRESS> 0.00000 -1022.15419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790600 UPDECI: Nonbond update at step 790620 UPDECI: Nonbond update at step 790640 UPDECI: Nonbond update at step 790660 UPDECI: Nonbond update at step 790680 DYNA> 790700 1581.40000 -3805.09733 2014.93419 -5820.03152 295.31411 DYNA PROP> 21.29500 -3784.05210 2073.43563 21.04523 2054.63034 DYNA INTERN> 663.84419 972.12739 0.00000 375.25386 303.99995 DYNA EXTERN> -1856.71834 -3728.93881 0.00000 -2549.59975 0.00000 DYNA PRESS> 0.00000 -1369.75356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790700 UPDECI: Nonbond update at step 790720 UPDECI: Nonbond update at step 790740 UPDECI: Nonbond update at step 790760 UPDECI: Nonbond update at step 790780 DYNA> 790800 1581.60000 -3803.41454 2034.65331 -5838.06784 298.20420 DYNA PROP> 21.49809 -3783.64061 2094.63106 19.77392 2322.12421 DYNA INTERN> 682.57050 960.22532 0.00000 399.49458 279.45643 DYNA EXTERN> -1859.22287 -3767.56900 0.00000 -2533.02281 0.00000 DYNA PRESS> 0.00000 -1548.08280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 790800 1581.60000 -3803.41454 2034.65331 -5838.06784 298.20420 DYNA PROP> 21.49809 -3779.18718 2094.63106 24.22736 2322.12421 DYNA INTERN> 682.57050 960.22532 0.00000 399.49458 279.45643 DYNA EXTERN> -1859.22287 -3767.56900 0.00000 -2533.02281 0.00000 DYNA PRESS> 0.00000 -1548.08280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790800 UPDECI: Nonbond update at step 790820 UPDECI: Nonbond update at step 790840 UPDECI: Nonbond update at step 790860 UPDECI: Nonbond update at step 790880 DYNA> 790900 1581.80000 -3804.04944 2053.97427 -5858.02370 301.03593 DYNA PROP> 21.31108 -3782.82676 2112.70827 21.22268 2544.68532 DYNA INTERN> 680.79468 962.04940 0.00000 371.64426 288.65822 DYNA EXTERN> -1850.60569 -3779.70333 0.00000 -2530.86125 0.00000 DYNA PRESS> 0.00000 -1696.45688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 790900 UPDECI: Nonbond update at step 790920 UPDECI: Nonbond update at step 790940 UPDECI: Nonbond update at step 790960 UPDECI: Nonbond update at step 790980 DYNA> 791000 1582.00000 -3801.90866 2027.72740 -5829.63606 297.18912 DYNA PROP> 21.52355 -3782.27257 2087.20129 19.63610 1855.09999 DYNA INTERN> 680.71945 945.78170 0.00000 392.92064 296.58386 DYNA EXTERN> -1868.24730 -3751.21976 0.00000 -2526.17465 0.00000 DYNA PRESS> 0.00000 -1236.73333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1582.00000 -3802.79894 2031.07103 -5833.86997 297.67917 AVER PROP> 21.42289 -3783.07999 2090.23222 19.71894 2036.55663 AVER INTERN> 674.62295 943.65623 0.00000 381.14434 303.42649 AVER EXTERN> -1867.22302 -3734.86171 0.00000 -2534.63524 0.00000 AVER PRESS> 0.00000 -1357.70442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1582.00000 1.37265 25.86045 26.60133 3.79018 FLUC PROP> 0.26031 0.57630 25.21201 1.34683 807.91086 FLUC INTERN> 18.69565 21.27152 0.00000 12.97308 12.68868 FLUC EXTERN> 19.14227 32.86061 0.00000 13.34608 0.00000 FLUC PRESS> 0.00000 538.60724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.01535968E-04 -5.01535968E-04 E AT STEP 0 : -3782.8290 -3782.8290 CORR. COEFFICIENT : -0.25122284 -0.25122284 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 791000 1582.00000 -3801.90866 2027.72740 -5829.63606 297.18912 DYNA PROP> 21.52355 -3782.82736 2087.20129 19.08130 1855.09999 DYNA INTERN> 680.71945 945.78170 0.00000 392.92064 296.58386 DYNA EXTERN> -1868.24730 -3751.21976 0.00000 -2526.17465 0.00000 DYNA PRESS> 0.00000 -1236.73333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791000 UPDECI: Nonbond update at step 791020 UPDECI: Nonbond update at step 791040 UPDECI: Nonbond update at step 791060 UPDECI: Nonbond update at step 791080 DYNA> 791100 1582.20000 -3803.63786 2043.41472 -5847.05259 299.48830 DYNA PROP> 21.20345 -3782.94586 2101.87243 20.69201 2714.56019 DYNA INTERN> 665.53769 945.00705 0.00000 383.54308 304.97035 DYNA EXTERN> -1868.88062 -3730.36112 0.00000 -2546.86902 0.00000 DYNA PRESS> 0.00000 -1809.70679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791100 UPDECI: Nonbond update at step 791120 UPDECI: Nonbond update at step 791140 UPDECI: Nonbond update at step 791160 UPDECI: Nonbond update at step 791180 DYNA> 791200 1582.40000 -3802.71040 2021.05370 -5823.76411 296.21101 DYNA PROP> 21.56793 -3783.49310 2080.95660 19.21730 2460.62900 DYNA INTERN> 692.80749 956.03137 0.00000 367.67107 297.68094 DYNA EXTERN> -1886.63672 -3703.37700 0.00000 -2547.94125 0.00000 DYNA PRESS> 0.00000 -1640.41933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 791200 1582.40000 -3802.71040 2021.05370 -5823.76411 296.21101 DYNA PROP> 21.56793 -3784.88117 2080.95660 17.82924 2460.62900 DYNA INTERN> 692.80749 956.03137 0.00000 367.67107 297.68094 DYNA EXTERN> -1886.63672 -3703.37700 0.00000 -2547.94125 0.00000 DYNA PRESS> 0.00000 -1640.41933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791200 UPDECI: Nonbond update at step 791220 UPDECI: Nonbond update at step 791240 UPDECI: Nonbond update at step 791260 UPDECI: Nonbond update at step 791280 DYNA> 791300 1582.60000 -3804.18919 2033.00183 -5837.19102 297.96215 DYNA PROP> 21.51836 -3783.89718 2092.30139 20.29202 2553.54074 DYNA INTERN> 682.07178 896.33031 0.00000 371.91442 306.90657 DYNA EXTERN> -1846.44257 -3691.45724 0.00000 -2556.51430 0.00000 DYNA PRESS> 0.00000 -1702.36049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791300 UPDECI: Nonbond update at step 791320 UPDECI: Nonbond update at step 791340 UPDECI: Nonbond update at step 791360 UPDECI: Nonbond update at step 791380 DYNA> 791400 1582.80000 -3803.18497 2070.05531 -5873.24028 303.39281 DYNA PROP> 21.43546 -3782.99711 2129.47317 20.18785 2023.46817 DYNA INTERN> 685.65933 920.77822 0.00000 366.70802 278.49680 DYNA EXTERN> -1881.09464 -3692.53599 0.00000 -2551.25202 0.00000 DYNA PRESS> 0.00000 -1348.97878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 791400 1582.80000 -3803.18497 2070.05531 -5873.24028 303.39281 DYNA PROP> 21.43546 -3779.24823 2129.47317 23.93673 2023.46817 DYNA INTERN> 685.65933 920.77822 0.00000 366.70802 278.49680 DYNA EXTERN> -1881.09464 -3692.53599 0.00000 -2551.25202 0.00000 DYNA PRESS> 0.00000 -1348.97878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791400 UPDECI: Nonbond update at step 791420 UPDECI: Nonbond update at step 791440 UPDECI: Nonbond update at step 791460 UPDECI: Nonbond update at step 791480 DYNA> 791500 1583.00000 -3800.11699 1978.10594 -5778.22293 289.91647 DYNA PROP> 21.76948 -3781.97201 2039.58970 18.14498 2679.50860 DYNA INTERN> 701.35300 982.99042 0.00000 365.68578 309.55000 DYNA EXTERN> -1879.94627 -3713.36922 0.00000 -2544.48664 0.00000 DYNA PRESS> 0.00000 -1786.33907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791500 UPDECI: Nonbond update at step 791520 UPDECI: Nonbond update at step 791540 UPDECI: Nonbond update at step 791560 UPDECI: Nonbond update at step 791580 DYNA> 791600 1583.20000 -3802.77761 2044.05538 -5846.83299 299.58219 DYNA PROP> 21.52732 -3781.96970 2102.79083 20.80791 2968.33692 DYNA INTERN> 691.07170 943.78497 0.00000 361.25297 310.40876 DYNA EXTERN> -1897.97410 -3720.96047 0.00000 -2534.41682 0.00000 DYNA PRESS> 0.00000 -1978.89128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 791600 1583.20000 -3802.77761 2044.05538 -5846.83299 299.58219 DYNA PROP> 21.52732 -3784.45621 2102.79083 18.32140 2968.33692 DYNA INTERN> 691.07170 943.78497 0.00000 361.25297 310.40876 DYNA EXTERN> -1897.97410 -3720.96047 0.00000 -2534.41682 0.00000 DYNA PRESS> 0.00000 -1978.89128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791600 UPDECI: Nonbond update at step 791620 UPDECI: Nonbond update at step 791640 UPDECI: Nonbond update at step 791660 UPDECI: Nonbond update at step 791680 DYNA> 791700 1583.40000 -3802.33815 2016.58093 -5818.91908 295.55546 DYNA PROP> 21.57921 -3782.38618 2076.53654 19.95197 1882.13746 DYNA INTERN> 667.17475 973.86788 0.00000 353.43928 304.49452 DYNA EXTERN> -1847.42568 -3740.86606 0.00000 -2529.60377 0.00000 DYNA PRESS> 0.00000 -1254.75831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791700 UPDECI: Nonbond update at step 791720 UPDECI: Nonbond update at step 791740 UPDECI: Nonbond update at step 791760 UPDECI: Nonbond update at step 791780 DYNA> 791800 1583.60000 -3803.01281 2045.78858 -5848.80139 299.83622 DYNA PROP> 21.26231 -3782.16208 2104.79965 20.85072 2527.22361 DYNA INTERN> 677.16710 923.30744 0.00000 371.36548 316.40962 DYNA EXTERN> -1878.87147 -3726.84537 0.00000 -2531.33418 0.00000 DYNA PRESS> 0.00000 -1684.81574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 791800 1583.60000 -3803.01281 2045.78858 -5848.80139 299.83622 DYNA PROP> 21.26231 -3781.39115 2104.79965 21.62165 2527.22361 DYNA INTERN> 677.16710 923.30744 0.00000 371.36548 316.40962 DYNA EXTERN> -1878.87147 -3726.84537 0.00000 -2531.33418 0.00000 DYNA PRESS> 0.00000 -1684.81574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791800 UPDECI: Nonbond update at step 791820 UPDECI: Nonbond update at step 791840 UPDECI: Nonbond update at step 791860 UPDECI: Nonbond update at step 791880 DYNA> 791900 1583.80000 -3802.64344 2055.80242 -5858.44586 301.30387 DYNA PROP> 21.58322 -3781.65086 2114.46073 20.99258 1672.03864 DYNA INTERN> 684.45017 952.65706 0.00000 359.18096 302.31728 DYNA EXTERN> -1830.95402 -3781.28374 0.00000 -2544.81358 0.00000 DYNA PRESS> 0.00000 -1114.69243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 791900 UPDECI: Nonbond update at step 791920 UPDECI: Nonbond update at step 791940 UPDECI: Nonbond update at step 791960 UPDECI: Nonbond update at step 791980 DYNA> 792000 1584.00000 -3802.68209 2025.26144 -5827.94353 296.82770 DYNA PROP> 21.34450 -3781.99991 2083.56676 20.68218 27.78819 DYNA INTERN> 651.13441 946.21932 0.00000 375.60139 299.09886 DYNA EXTERN> -1830.91987 -3723.57303 0.00000 -2545.50461 0.00000 DYNA PRESS> 0.00000 -18.52546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1584.00000 -3802.41616 2033.66319 -5836.07935 298.05909 AVER PROP> 21.50886 -3782.53684 2093.29534 19.87932 2091.11804 AVER INTERN> 679.04797 936.54535 0.00000 373.10458 300.55134 AVER EXTERN> -1862.62451 -3721.21947 0.00000 -2541.48462 0.00000 AVER PRESS> 0.00000 -1394.07870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1584.00000 1.26989 25.11811 25.61983 3.68138 FLUC PROP> 0.21996 0.73329 24.50642 1.16312 712.51746 FLUC INTERN> 18.06898 20.49289 0.00000 12.70557 12.53809 FLUC EXTERN> 16.66203 24.21228 0.00000 9.85025 0.00000 FLUC PRESS> 0.00000 475.01164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62905109E-03 1.62905109E-03 E AT STEP 0 : -3783.3522 -3783.3522 CORR. COEFFICIENT : 0.64131211 0.64131211 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 792000 1584.00000 -3802.68209 2025.26144 -5827.94353 296.82770 DYNA PROP> 21.34450 -3780.11114 2083.56676 22.57095 27.78819 DYNA INTERN> 651.13441 946.21932 0.00000 375.60139 299.09886 DYNA EXTERN> -1830.91987 -3723.57303 0.00000 -2545.50461 0.00000 DYNA PRESS> 0.00000 -18.52546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792000 UPDECI: Nonbond update at step 792020 UPDECI: Nonbond update at step 792040 UPDECI: Nonbond update at step 792060 UPDECI: Nonbond update at step 792080 DYNA> 792100 1584.20000 -3803.90785 2022.50081 -5826.40866 296.42310 DYNA PROP> 21.30895 -3782.73009 2080.54878 21.17776 3169.47133 DYNA INTERN> 672.24233 925.04820 0.00000 382.15194 315.56069 DYNA EXTERN> -1847.59650 -3722.47918 0.00000 -2551.33615 0.00000 DYNA PRESS> 0.00000 -2112.98089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792100 UPDECI: Nonbond update at step 792120 UPDECI: Nonbond update at step 792140 UPDECI: Nonbond update at step 792160 UPDECI: Nonbond update at step 792180 DYNA> 792200 1584.40000 -3802.98574 2031.44673 -5834.43247 297.73423 DYNA PROP> 21.51222 -3782.78790 2090.75921 20.19784 363.03338 DYNA INTERN> 663.01484 945.11585 0.00000 352.44076 294.26461 DYNA EXTERN> -1838.98179 -3704.76748 0.00000 -2545.51925 0.00000 DYNA PRESS> 0.00000 -242.02226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 792200 1584.40000 -3802.98574 2031.44673 -5834.43247 297.73423 DYNA PROP> 21.51222 -3785.09621 2090.75921 17.88953 363.03338 DYNA INTERN> 663.01484 945.11585 0.00000 352.44076 294.26461 DYNA EXTERN> -1838.98179 -3704.76748 0.00000 -2545.51925 0.00000 DYNA PRESS> 0.00000 -242.02226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792200 UPDECI: Nonbond update at step 792220 UPDECI: Nonbond update at step 792240 UPDECI: Nonbond update at step 792260 UPDECI: Nonbond update at step 792280 DYNA> 792300 1584.60000 -3805.61495 2083.46510 -5889.08004 305.35819 DYNA PROP> 21.02446 -3782.89884 2140.37461 22.71610 1225.68495 DYNA INTERN> 633.05572 947.74577 0.00000 356.79206 320.23369 DYNA EXTERN> -1829.49061 -3749.06414 0.00000 -2568.35255 0.00000 DYNA PRESS> 0.00000 -817.12330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792300 UPDECI: Nonbond update at step 792320 UPDECI: Nonbond update at step 792340 UPDECI: Nonbond update at step 792360 UPDECI: Nonbond update at step 792380 DYNA> 792400 1584.80000 -3804.82317 2039.84781 -5844.67098 298.96552 DYNA PROP> 21.52987 -3783.27567 2098.44793 21.54751 2489.95731 DYNA INTERN> 687.32869 915.65625 0.00000 379.82656 304.14770 DYNA EXTERN> -1853.40655 -3706.35922 0.00000 -2571.86442 0.00000 DYNA PRESS> 0.00000 -1659.97154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 792400 1584.80000 -3804.82317 2039.84781 -5844.67098 298.96552 DYNA PROP> 21.52987 -3782.33607 2098.44793 22.48711 2489.95731 DYNA INTERN> 687.32869 915.65625 0.00000 379.82656 304.14770 DYNA EXTERN> -1853.40655 -3706.35922 0.00000 -2571.86442 0.00000 DYNA PRESS> 0.00000 -1659.97154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792400 UPDECI: Nonbond update at step 792420 UPDECI: Nonbond update at step 792440 UPDECI: Nonbond update at step 792460 UPDECI: Nonbond update at step 792480 DYNA> 792500 1585.00000 -3804.28502 2076.83883 -5881.12385 304.38702 DYNA PROP> 21.35706 -3782.77633 2134.65628 21.50869 1911.59304 DYNA INTERN> 674.48330 912.84880 0.00000 377.32097 276.69585 DYNA EXTERN> -1843.24879 -3712.25687 0.00000 -2566.96711 0.00000 DYNA PRESS> 0.00000 -1274.39536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792500 UPDECI: Nonbond update at step 792520 UPDECI: Nonbond update at step 792540 UPDECI: Nonbond update at step 792560 UPDECI: Nonbond update at step 792580 DYNA> 792600 1585.20000 -3801.24781 2016.81039 -5818.05820 295.58909 DYNA PROP> 21.58060 -3781.50833 2076.20908 19.73949 2828.05974 DYNA INTERN> 706.92290 954.24561 0.00000 364.13939 281.54568 DYNA EXTERN> -1870.44643 -3702.56480 0.00000 -2551.90055 0.00000 DYNA PRESS> 0.00000 -1885.37316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 792600 1585.20000 -3801.24781 2016.81039 -5818.05820 295.58909 DYNA PROP> 21.58060 -3782.06097 2076.20908 19.18684 2828.05974 DYNA INTERN> 706.92290 954.24561 0.00000 364.13939 281.54568 DYNA EXTERN> -1870.44643 -3702.56480 0.00000 -2551.90055 0.00000 DYNA PRESS> 0.00000 -1885.37316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792600 UPDECI: Nonbond update at step 792620 UPDECI: Nonbond update at step 792640 UPDECI: Nonbond update at step 792660 UPDECI: Nonbond update at step 792680 DYNA> 792700 1585.40000 -3800.85128 2053.94601 -5854.79729 301.03179 DYNA PROP> 21.48260 -3780.84494 2112.80981 20.00634 1553.87007 DYNA INTERN> 667.03787 948.94585 0.00000 353.79643 293.05132 DYNA EXTERN> -1866.19331 -3729.13783 0.00000 -2522.29761 0.00000 DYNA PRESS> 0.00000 -1035.91338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792700 UPDECI: Nonbond update at step 792720 UPDECI: Nonbond update at step 792740 UPDECI: Nonbond update at step 792760 UPDECI: Nonbond update at step 792780 DYNA> 792800 1585.60000 -3798.31016 1997.33612 -5795.64628 292.73489 DYNA PROP> 21.92960 -3780.82203 2058.46145 17.48813 3136.26653 DYNA INTERN> 715.97883 920.72725 0.00000 389.45310 319.56583 DYNA EXTERN> -1871.10530 -3748.16985 0.00000 -2522.09614 0.00000 DYNA PRESS> 0.00000 -2090.84436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 792800 1585.60000 -3798.31016 1997.33612 -5795.64628 292.73489 DYNA PROP> 21.92960 -3779.14911 2058.46145 19.16105 3136.26653 DYNA INTERN> 715.97883 920.72725 0.00000 389.45310 319.56583 DYNA EXTERN> -1871.10530 -3748.16985 0.00000 -2522.09614 0.00000 DYNA PRESS> 0.00000 -2090.84436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792800 UPDECI: Nonbond update at step 792820 UPDECI: Nonbond update at step 792840 UPDECI: Nonbond update at step 792860 UPDECI: Nonbond update at step 792880 DYNA> 792900 1585.80000 -3799.88781 2037.95096 -5837.83877 298.68751 DYNA PROP> 21.51577 -3779.93012 2097.18376 19.95769 1005.05140 DYNA INTERN> 694.47487 981.62487 0.00000 363.89161 295.59751 DYNA EXTERN> -1872.44848 -3792.19663 0.00000 -2508.78251 0.00000 DYNA PRESS> 0.00000 -670.03427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 792900 UPDECI: Nonbond update at step 792920 UPDECI: Nonbond update at step 792940 UPDECI: Nonbond update at step 792960 UPDECI: Nonbond update at step 792980 DYNA> 793000 1586.00000 -3800.27538 2076.30700 -5876.58238 304.30908 DYNA PROP> 21.42912 -3779.84566 2135.21509 20.42972 1995.79408 DYNA INTERN> 677.07306 948.67791 0.00000 379.46429 271.36849 DYNA EXTERN> -1900.65222 -3746.69478 0.00000 -2505.81914 0.00000 DYNA PRESS> 0.00000 -1330.52939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1586.00000 -3801.71266 2034.04054 -5835.75320 298.11439 AVER PROP> 21.51692 -3781.91679 2093.43141 19.79587 2125.89220 AVER INTERN> 683.17232 939.23213 0.00000 371.63795 299.89740 AVER EXTERN> -1858.18792 -3727.37861 0.00000 -2544.12648 0.00000 AVER PRESS> 0.00000 -1417.26146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1586.00000 1.73582 25.29762 26.01100 3.70769 FLUC PROP> 0.23306 1.28355 24.60345 1.22386 886.58003 FLUC INTERN> 18.39129 20.91309 0.00000 11.85662 12.87061 FLUC EXTERN> 23.89535 23.43991 0.00000 22.47737 0.00000 FLUC PRESS> 0.00000 591.05336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.76264046E-03 3.76264046E-03 E AT STEP 0 : -3783.8000 -3783.8000 CORR. COEFFICIENT : 0.84623036 0.84623036 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 793000 1586.00000 -3800.27538 2076.30700 -5876.58238 304.30908 DYNA PROP> 21.42912 -3777.73490 2135.21509 22.54048 1995.79408 DYNA INTERN> 677.07306 948.67791 0.00000 379.46429 271.36849 DYNA EXTERN> -1900.65222 -3746.69478 0.00000 -2505.81914 0.00000 DYNA PRESS> 0.00000 -1330.52939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793000 UPDECI: Nonbond update at step 793020 UPDECI: Nonbond update at step 793040 UPDECI: Nonbond update at step 793060 UPDECI: Nonbond update at step 793080 DYNA> 793100 1586.20000 -3800.47569 2043.81462 -5844.29031 299.54691 DYNA PROP> 21.42537 -3780.63284 2102.98110 19.84285 1523.38263 DYNA INTERN> 687.19653 942.11434 0.00000 376.06906 309.71465 DYNA EXTERN> -1864.71246 -3761.32946 0.00000 -2533.34297 0.00000 DYNA PRESS> 0.00000 -1015.58842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793100 UPDECI: Nonbond update at step 793120 UPDECI: Nonbond update at step 793140 UPDECI: Nonbond update at step 793160 UPDECI: Nonbond update at step 793180 DYNA> 793200 1586.40000 -3800.24180 2047.33828 -5847.58008 300.06334 DYNA PROP> 21.57877 -3781.32275 2106.64454 18.91905 1424.19620 DYNA INTERN> 667.73740 921.77752 0.00000 353.94435 320.09544 DYNA EXTERN> -1831.94916 -3742.11819 0.00000 -2537.06744 0.00000 DYNA PRESS> 0.00000 -949.46413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 793200 1586.40000 -3800.24180 2047.33828 -5847.58008 300.06334 DYNA PROP> 21.57877 -3786.38835 2106.64454 13.85345 1424.19620 DYNA INTERN> 667.73740 921.77752 0.00000 353.94435 320.09544 DYNA EXTERN> -1831.94916 -3742.11819 0.00000 -2537.06744 0.00000 DYNA PRESS> 0.00000 -949.46413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793200 UPDECI: Nonbond update at step 793220 UPDECI: Nonbond update at step 793240 UPDECI: Nonbond update at step 793260 UPDECI: Nonbond update at step 793280 DYNA> 793300 1586.60000 -3803.04220 2057.20654 -5860.24874 301.50966 DYNA PROP> 21.26916 -3781.17873 2114.68953 21.86347 3706.65144 DYNA INTERN> 706.95028 928.23258 0.00000 381.08521 301.27125 DYNA EXTERN> -1892.36983 -3724.25538 0.00000 -2561.16285 0.00000 DYNA PRESS> 0.00000 -2471.10096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793300 UPDECI: Nonbond update at step 793320 UPDECI: Nonbond update at step 793340 UPDECI: Nonbond update at step 793360 UPDECI: Nonbond update at step 793380 DYNA> 793400 1586.80000 -3802.85261 2044.56074 -5847.41334 299.65626 DYNA PROP> 20.99865 -3781.43355 2101.70468 21.41906 1674.54778 DYNA INTERN> 663.03104 915.68694 0.00000 368.47821 306.74445 DYNA EXTERN> -1831.71742 -3717.70373 0.00000 -2551.93283 0.00000 DYNA PRESS> 0.00000 -1116.36519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 793400 1586.80000 -3802.85261 2044.56074 -5847.41334 299.65626 DYNA PROP> 20.99865 -3782.91865 2101.70468 19.93395 1674.54778 DYNA INTERN> 663.03104 915.68694 0.00000 368.47821 306.74445 DYNA EXTERN> -1831.71742 -3717.70373 0.00000 -2551.93283 0.00000 DYNA PRESS> 0.00000 -1116.36519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793400 UPDECI: Nonbond update at step 793420 UPDECI: Nonbond update at step 793440 UPDECI: Nonbond update at step 793460 UPDECI: Nonbond update at step 793480 DYNA> 793500 1587.00000 -3800.90453 2013.23193 -5814.13646 295.06463 DYNA PROP> 21.56873 -3781.92780 2072.57772 18.97673 2934.62987 DYNA INTERN> 693.82277 929.61184 0.00000 364.05986 289.86267 DYNA EXTERN> -1836.43016 -3682.74546 0.00000 -2572.31798 0.00000 DYNA PRESS> 0.00000 -1956.41991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793500 UPDECI: Nonbond update at step 793520 UPDECI: Nonbond update at step 793540 UPDECI: Nonbond update at step 793560 UPDECI: Nonbond update at step 793580 DYNA> 793600 1587.20000 -3801.85160 2039.66982 -5841.52143 298.93943 DYNA PROP> 21.11220 -3781.98972 2097.86830 19.86188 2915.12427 DYNA INTERN> 687.68870 922.99554 0.00000 368.05183 290.25361 DYNA EXTERN> -1843.86048 -3701.09092 0.00000 -2565.55970 0.00000 DYNA PRESS> 0.00000 -1943.41618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 793600 1587.20000 -3801.85160 2039.66982 -5841.52143 298.93943 DYNA PROP> 21.11220 -3779.16357 2097.86830 22.68803 2915.12427 DYNA INTERN> 687.68870 922.99554 0.00000 368.05183 290.25361 DYNA EXTERN> -1843.86048 -3701.09092 0.00000 -2565.55970 0.00000 DYNA PRESS> 0.00000 -1943.41618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793600 UPDECI: Nonbond update at step 793620 UPDECI: Nonbond update at step 793640 UPDECI: Nonbond update at step 793660 UPDECI: Nonbond update at step 793680 DYNA> 793700 1587.40000 -3800.27168 2002.65266 -5802.92434 293.51410 DYNA PROP> 21.32305 -3780.83885 2061.70450 19.43282 1508.80702 DYNA INTERN> 665.90753 957.93570 0.00000 375.33860 313.67957 DYNA EXTERN> -1848.13212 -3728.43308 0.00000 -2539.22053 0.00000 DYNA PRESS> 0.00000 -1005.87135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793700 UPDECI: Nonbond update at step 793720 UPDECI: Nonbond update at step 793740 UPDECI: Nonbond update at step 793760 UPDECI: Nonbond update at step 793780 DYNA> 793800 1587.60000 -3799.60327 2010.45748 -5810.06076 294.65800 DYNA PROP> 21.55263 -3780.75099 2069.61641 18.85228 2342.59442 DYNA INTERN> 717.00635 932.77441 0.00000 361.03248 305.28367 DYNA EXTERN> -1857.36882 -3729.18325 0.00000 -2539.60560 0.00000 DYNA PRESS> 0.00000 -1561.72961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 793800 1587.60000 -3799.60327 2010.45748 -5810.06076 294.65800 DYNA PROP> 21.55263 -3777.77885 2069.61641 21.82442 2342.59442 DYNA INTERN> 717.00635 932.77441 0.00000 361.03248 305.28367 DYNA EXTERN> -1857.36882 -3729.18325 0.00000 -2539.60560 0.00000 DYNA PRESS> 0.00000 -1561.72961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793800 UPDECI: Nonbond update at step 793820 UPDECI: Nonbond update at step 793840 UPDECI: Nonbond update at step 793860 UPDECI: Nonbond update at step 793880 DYNA> 793900 1587.80000 -3799.25768 2031.26976 -5830.52744 297.70830 DYNA PROP> 21.59872 -3780.99431 2091.33284 18.26337 2097.61659 DYNA INTERN> 670.56163 958.42278 0.00000 393.07783 291.60112 DYNA EXTERN> -1890.81646 -3714.09057 0.00000 -2539.28377 0.00000 DYNA PRESS> 0.00000 -1398.41106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 793900 UPDECI: Nonbond update at step 793920 UPDECI: Nonbond update at step 793940 UPDECI: Nonbond update at step 793960 UPDECI: Nonbond update at step 793980 DYNA> 794000 1588.00000 -3799.69603 2044.37951 -5844.07554 299.62970 DYNA PROP> 21.31801 -3779.74872 2103.13970 19.94732 2330.84961 DYNA INTERN> 689.11796 911.95567 0.00000 388.38135 284.18419 DYNA EXTERN> -1868.98044 -3710.24996 0.00000 -2538.48431 0.00000 DYNA PRESS> 0.00000 -1553.89974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1588.00000 -3800.66186 2034.42188 -5835.08374 298.17028 AVER PROP> 21.40444 -3781.05036 2093.25711 19.61150 2078.85795 AVER INTERN> 680.97572 939.70585 0.00000 372.83900 300.13064 AVER EXTERN> -1857.44496 -3724.89001 0.00000 -2546.39998 0.00000 AVER PRESS> 0.00000 -1385.90530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1588.00000 1.25075 25.17328 25.74796 3.68946 FLUC PROP> 0.21694 0.70613 24.57253 1.13848 777.49765 FLUC INTERN> 18.70266 20.89635 0.00000 9.39323 12.19032 FLUC EXTERN> 23.22968 23.78510 0.00000 15.59630 0.00000 FLUC PRESS> 0.00000 518.33177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.62281676E-04 3.62281676E-04 E AT STEP 0 : -3781.2317 -3781.2317 CORR. COEFFICIENT : 0.14810604 0.14810604 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 794000 1588.00000 -3799.69603 2044.37951 -5844.07554 299.62970 DYNA PROP> 21.31801 -3777.49774 2103.13970 22.19830 2330.84961 DYNA INTERN> 689.11796 911.95567 0.00000 388.38135 284.18419 DYNA EXTERN> -1868.98044 -3710.24996 0.00000 -2538.48431 0.00000 DYNA PRESS> 0.00000 -1553.89974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794000 UPDECI: Nonbond update at step 794020 UPDECI: Nonbond update at step 794040 UPDECI: Nonbond update at step 794060 UPDECI: Nonbond update at step 794080 DYNA> 794100 1588.20000 -3797.50692 2042.66222 -5840.16914 299.37801 DYNA PROP> 21.39210 -3779.11803 2102.40588 18.38889 2292.11392 DYNA INTERN> 651.01708 962.49102 0.00000 376.28308 303.59638 DYNA EXTERN> -1882.08492 -3719.49207 0.00000 -2531.97970 0.00000 DYNA PRESS> 0.00000 -1528.07594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794100 UPDECI: Nonbond update at step 794120 UPDECI: Nonbond update at step 794140 UPDECI: Nonbond update at step 794160 UPDECI: Nonbond update at step 794180 DYNA> 794200 1588.40000 -3798.73911 2096.64842 -5895.38753 307.29037 DYNA PROP> 21.56921 -3779.20504 2155.94146 19.53407 1943.82858 DYNA INTERN> 670.79832 933.32765 0.00000 355.22347 299.07949 DYNA EXTERN> -1891.60065 -3724.74758 0.00000 -2537.46823 0.00000 DYNA PRESS> 0.00000 -1295.88572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 794200 1588.40000 -3798.73911 2096.64842 -5895.38753 307.29037 DYNA PROP> 21.56921 -3775.44742 2155.94146 23.29169 1943.82858 DYNA INTERN> 670.79832 933.32765 0.00000 355.22347 299.07949 DYNA EXTERN> -1891.60065 -3724.74758 0.00000 -2537.46823 0.00000 DYNA PRESS> 0.00000 -1295.88572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794200 UPDECI: Nonbond update at step 794220 UPDECI: Nonbond update at step 794240 UPDECI: Nonbond update at step 794260 UPDECI: Nonbond update at step 794280 DYNA> 794300 1588.60000 -3800.71253 2058.81032 -5859.52284 301.74472 DYNA PROP> 21.14504 -3778.82422 2116.33321 21.88830 3491.35033 DYNA INTERN> 698.30978 947.13520 0.00000 374.40460 286.43026 DYNA EXTERN> -1852.05604 -3781.17998 0.00000 -2532.56667 0.00000 DYNA PRESS> 0.00000 -2327.56689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794300 UPDECI: Nonbond update at step 794320 UPDECI: Nonbond update at step 794340 UPDECI: Nonbond update at step 794360 UPDECI: Nonbond update at step 794380 DYNA> 794400 1588.80000 -3796.82687 2042.53025 -5839.35712 299.35866 DYNA PROP> 21.67893 -3778.49386 2103.02967 18.33302 1233.37472 DYNA INTERN> 670.04635 930.77043 0.00000 390.13642 308.26536 DYNA EXTERN> -1842.60283 -3789.71218 0.00000 -2506.26067 0.00000 DYNA PRESS> 0.00000 -822.24981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 794400 1588.80000 -3796.82687 2042.53025 -5839.35712 299.35866 DYNA PROP> 21.67893 -3782.67675 2103.02967 14.15013 1233.37472 DYNA INTERN> 670.04635 930.77043 0.00000 390.13642 308.26536 DYNA EXTERN> -1842.60283 -3789.71218 0.00000 -2506.26067 0.00000 DYNA PRESS> 0.00000 -822.24981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794400 UPDECI: Nonbond update at step 794420 UPDECI: Nonbond update at step 794440 UPDECI: Nonbond update at step 794460 UPDECI: Nonbond update at step 794480 DYNA> 794500 1589.00000 -3797.79666 2048.53720 -5846.33386 300.23906 DYNA PROP> 21.25361 -3777.26282 2107.02236 20.53384 2226.47316 DYNA INTERN> 657.26405 944.16522 0.00000 389.59136 302.92760 DYNA EXTERN> -1836.35807 -3791.27068 0.00000 -2512.65334 0.00000 DYNA PRESS> 0.00000 -1484.31544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794500 UPDECI: Nonbond update at step 794520 UPDECI: Nonbond update at step 794540 UPDECI: Nonbond update at step 794560 UPDECI: Nonbond update at step 794580 DYNA> 794600 1589.20000 -3798.71174 2067.85472 -5866.56647 303.07029 DYNA PROP> 21.22421 -3777.67503 2125.45201 21.03672 981.30815 DYNA INTERN> 650.44040 906.90260 0.00000 383.03677 312.92370 DYNA EXTERN> -1855.14440 -3737.57465 0.00000 -2527.15089 0.00000 DYNA PRESS> 0.00000 -654.20543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 794600 1589.20000 -3798.71174 2067.85472 -5866.56647 303.07029 DYNA PROP> 21.22421 -3778.60671 2125.45201 20.10504 981.30815 DYNA INTERN> 650.44040 906.90260 0.00000 383.03677 312.92370 DYNA EXTERN> -1855.14440 -3737.57465 0.00000 -2527.15089 0.00000 DYNA PRESS> 0.00000 -654.20543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794600 UPDECI: Nonbond update at step 794620 UPDECI: Nonbond update at step 794640 UPDECI: Nonbond update at step 794660 UPDECI: Nonbond update at step 794680 DYNA> 794700 1589.40000 -3795.46529 2028.93764 -5824.40294 297.36650 DYNA PROP> 21.78001 -3777.78828 2089.06328 17.67702 3149.52138 DYNA INTERN> 702.86542 927.33018 0.00000 365.37476 288.51564 DYNA EXTERN> -1864.73982 -3711.73357 0.00000 -2532.01556 0.00000 DYNA PRESS> 0.00000 -2099.68092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794700 UPDECI: Nonbond update at step 794720 UPDECI: Nonbond update at step 794740 UPDECI: Nonbond update at step 794760 UPDECI: Nonbond update at step 794780 DYNA> 794800 1589.60000 -3798.51962 2034.66936 -5833.18899 298.20655 DYNA PROP> 21.08073 -3777.16332 2091.54909 21.35630 478.37188 DYNA INTERN> 610.72944 964.21756 0.00000 372.50224 336.41057 DYNA EXTERN> -1853.91282 -3736.29035 0.00000 -2526.84562 0.00000 DYNA PRESS> 0.00000 -318.91459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 794800 1589.60000 -3798.51962 2034.66936 -5833.18899 298.20655 DYNA PROP> 21.08073 -3786.02470 2091.54909 12.49492 478.37188 DYNA INTERN> 610.72944 964.21756 0.00000 372.50224 336.41057 DYNA EXTERN> -1853.91282 -3736.29035 0.00000 -2526.84562 0.00000 DYNA PRESS> 0.00000 -318.91459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794800 UPDECI: Nonbond update at step 794820 UPDECI: Nonbond update at step 794840 UPDECI: Nonbond update at step 794860 UPDECI: Nonbond update at step 794880 DYNA> 794900 1589.80000 -3797.31464 2033.46639 -5830.78103 298.03024 DYNA PROP> 21.26656 -3777.76905 2091.95687 19.54559 2673.83239 DYNA INTERN> 657.26513 937.45721 0.00000 366.44307 313.31334 DYNA EXTERN> -1871.80562 -3691.87301 0.00000 -2541.58114 0.00000 DYNA PRESS> 0.00000 -1782.55493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 794900 UPDECI: Nonbond update at step 794920 UPDECI: Nonbond update at step 794940 UPDECI: Nonbond update at step 794960 UPDECI: Nonbond update at step 794980 DYNA> 795000 1590.00000 -3798.90524 2061.09377 -5859.99901 302.07938 DYNA PROP> 21.03480 -3778.00124 2118.77786 20.90400 948.09465 DYNA INTERN> 661.67053 953.24267 0.00000 359.59741 296.83354 DYNA EXTERN> -1839.72562 -3751.54143 0.00000 -2540.07611 0.00000 DYNA PRESS> 0.00000 -632.06310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1590.00000 -3797.79989 2038.68911 -5836.48899 298.79570 AVER PROP> 21.37876 -3778.16028 2097.61115 19.63960 2089.70439 AVER INTERN> 671.99405 940.60844 0.00000 380.15635 307.27380 AVER EXTERN> -1864.51036 -3742.80304 0.00000 -2529.20824 0.00000 AVER PRESS> 0.00000 -1393.13626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1590.00000 1.42458 25.65005 26.41846 3.75934 FLUC PROP> 0.23779 0.74597 24.84078 1.29875 828.30908 FLUC INTERN> 18.17325 21.26729 0.00000 13.65565 12.17423 FLUC EXTERN> 17.81981 23.61384 0.00000 9.88004 0.00000 FLUC PRESS> 0.00000 552.20605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07606310E-03 2.07606310E-03 E AT STEP 0 : -3779.1994 -3779.1994 CORR. COEFFICIENT : 0.80339035 0.80339035 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 795000 1590.00000 -3798.90524 2061.09377 -5859.99901 302.07938 DYNA PROP> 21.03480 -3780.58695 2118.77786 18.31829 948.09465 DYNA INTERN> 661.67053 953.24267 0.00000 359.59741 296.83354 DYNA EXTERN> -1839.72562 -3751.54143 0.00000 -2540.07611 0.00000 DYNA PRESS> 0.00000 -632.06310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795000 UPDECI: Nonbond update at step 795020 UPDECI: Nonbond update at step 795040 UPDECI: Nonbond update at step 795060 UPDECI: Nonbond update at step 795080 DYNA> 795100 1590.20000 -3798.30073 2057.16347 -5855.46419 301.50335 DYNA PROP> 21.08965 -3776.40498 2114.57216 21.89574 2967.20208 DYNA INTERN> 662.41999 925.89261 0.00000 370.47416 301.63308 DYNA EXTERN> -1863.25578 -3726.11367 0.00000 -2526.51458 0.00000 DYNA PRESS> 0.00000 -1978.13472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795100 UPDECI: Nonbond update at step 795120 UPDECI: Nonbond update at step 795140 UPDECI: Nonbond update at step 795160 UPDECI: Nonbond update at step 795180 DYNA> 795200 1590.40000 -3794.47852 2027.93670 -5822.41521 297.21980 DYNA PROP> 21.61234 -3776.11014 2087.82168 18.36838 1140.97282 DYNA INTERN> 679.75497 903.82179 0.00000 370.95247 335.77852 DYNA EXTERN> -1863.93430 -3730.35336 0.00000 -2518.43531 0.00000 DYNA PRESS> 0.00000 -760.64855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 795200 1590.40000 -3794.47852 2027.93670 -5822.41521 297.21980 DYNA PROP> 21.61234 -3777.72248 2087.82168 16.75604 1140.97282 DYNA INTERN> 679.75497 903.82179 0.00000 370.95247 335.77852 DYNA EXTERN> -1863.93430 -3730.35336 0.00000 -2518.43531 0.00000 DYNA PRESS> 0.00000 -760.64855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795200 UPDECI: Nonbond update at step 795220 UPDECI: Nonbond update at step 795240 UPDECI: Nonbond update at step 795260 UPDECI: Nonbond update at step 795280 DYNA> 795300 1590.60000 -3796.50672 2037.10968 -5833.61641 298.56421 DYNA PROP> 21.50381 -3776.89427 2096.02133 19.61245 1313.41382 DYNA INTERN> 679.49343 946.03329 0.00000 379.28639 298.93892 DYNA EXTERN> -1846.35479 -3761.10084 0.00000 -2529.91280 0.00000 DYNA PRESS> 0.00000 -875.60921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795300 UPDECI: Nonbond update at step 795320 UPDECI: Nonbond update at step 795340 UPDECI: Nonbond update at step 795360 UPDECI: Nonbond update at step 795380 DYNA> 795400 1590.80000 -3798.92898 2053.90783 -5852.83681 301.02619 DYNA PROP> 21.07293 -3776.79315 2111.16529 22.13583 1140.38735 DYNA INTERN> 635.03251 938.38423 0.00000 380.57347 309.63064 DYNA EXTERN> -1849.64102 -3733.13333 0.00000 -2533.68332 0.00000 DYNA PRESS> 0.00000 -760.25824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 795400 1590.80000 -3798.92898 2053.90783 -5852.83681 301.02619 DYNA PROP> 21.07293 -3776.30444 2111.16529 22.62454 1140.38735 DYNA INTERN> 635.03251 938.38423 0.00000 380.57347 309.63064 DYNA EXTERN> -1849.64102 -3733.13333 0.00000 -2533.68332 0.00000 DYNA PRESS> 0.00000 -760.25824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795400 UPDECI: Nonbond update at step 795420 UPDECI: Nonbond update at step 795440 UPDECI: Nonbond update at step 795460 UPDECI: Nonbond update at step 795480 DYNA> 795500 1591.00000 -3799.31865 2051.18877 -5850.50742 300.62768 DYNA PROP> 21.16024 -3778.17633 2109.32090 21.14232 2744.08042 DYNA INTERN> 648.05535 937.99897 0.00000 395.19077 293.69136 DYNA EXTERN> -1880.04085 -3704.18374 0.00000 -2541.21928 0.00000 DYNA PRESS> 0.00000 -1829.38695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795500 UPDECI: Nonbond update at step 795520 UPDECI: Nonbond update at step 795540 UPDECI: Nonbond update at step 795560 UPDECI: Nonbond update at step 795580 DYNA> 795600 1591.20000 -3798.63543 2030.35656 -5828.99199 297.57446 DYNA PROP> 21.25597 -3778.22143 2089.31625 20.41400 1851.94490 DYNA INTERN> 678.31811 929.67852 0.00000 380.38060 298.65481 DYNA EXTERN> -1868.49092 -3699.12277 0.00000 -2548.41034 0.00000 DYNA PRESS> 0.00000 -1234.62994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 795600 1591.20000 -3798.63543 2030.35656 -5828.99199 297.57446 DYNA PROP> 21.25597 -3776.64717 2089.31625 21.98827 1851.94490 DYNA INTERN> 678.31811 929.67852 0.00000 380.38060 298.65481 DYNA EXTERN> -1868.49092 -3699.12277 0.00000 -2548.41034 0.00000 DYNA PRESS> 0.00000 -1234.62994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795600 UPDECI: Nonbond update at step 795620 UPDECI: Nonbond update at step 795640 UPDECI: Nonbond update at step 795660 UPDECI: Nonbond update at step 795680 DYNA> 795700 1591.40000 -3797.89096 2025.62875 -5823.51970 296.88154 DYNA PROP> 21.53505 -3778.21135 2084.63203 19.67960 1787.51325 DYNA INTERN> 705.62188 887.82592 0.00000 373.59225 329.20789 DYNA EXTERN> -1835.85553 -3739.28303 0.00000 -2544.62908 0.00000 DYNA PRESS> 0.00000 -1191.67550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795700 UPDECI: Nonbond update at step 795720 UPDECI: Nonbond update at step 795740 UPDECI: Nonbond update at step 795760 UPDECI: Nonbond update at step 795780 DYNA> 795800 1591.60000 -3798.45724 2049.26295 -5847.72019 300.34543 DYNA PROP> 21.42982 -3778.43692 2108.22911 20.02032 3045.33281 DYNA INTERN> 686.03382 951.91813 0.00000 353.01110 311.99631 DYNA EXTERN> -1851.89816 -3750.45783 0.00000 -2548.32356 0.00000 DYNA PRESS> 0.00000 -2030.22187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 795800 1591.60000 -3798.45724 2049.26295 -5847.72019 300.34543 DYNA PROP> 21.42982 -3781.75813 2108.22911 16.69911 3045.33281 DYNA INTERN> 686.03382 951.91813 0.00000 353.01110 311.99631 DYNA EXTERN> -1851.89816 -3750.45783 0.00000 -2548.32356 0.00000 DYNA PRESS> 0.00000 -2030.22187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795800 UPDECI: Nonbond update at step 795820 UPDECI: Nonbond update at step 795840 UPDECI: Nonbond update at step 795860 UPDECI: Nonbond update at step 795880 DYNA> 795900 1591.80000 -3796.90545 2048.73735 -5845.64280 300.26839 DYNA PROP> 21.62939 -3778.23114 2108.48509 18.67431 3377.28433 DYNA INTERN> 699.13043 941.62156 0.00000 348.93850 311.07209 DYNA EXTERN> -1864.48727 -3737.80398 0.00000 -2544.11413 0.00000 DYNA PRESS> 0.00000 -2251.52289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 795900 UPDECI: Nonbond update at step 795920 UPDECI: Nonbond update at step 795940 UPDECI: Nonbond update at step 795960 UPDECI: Nonbond update at step 795980 DYNA> 796000 1592.00000 -3797.13389 2033.54009 -5830.67398 298.04104 DYNA PROP> 21.81059 -3777.94966 2093.05600 19.18422 3733.88386 DYNA INTERN> 688.22647 958.93913 0.00000 365.19978 295.86231 DYNA EXTERN> -1859.74183 -3725.78188 0.00000 -2553.37795 0.00000 DYNA PRESS> 0.00000 -2489.25590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1592.00000 -3797.18261 2036.69073 -5833.87334 298.50281 AVER PROP> 21.44843 -3777.48173 2095.79511 19.70087 2112.55090 AVER INTERN> 675.55984 935.98841 0.00000 369.56467 306.86718 AVER EXTERN> -1857.51523 -3726.55008 0.00000 -2537.78812 0.00000 AVER PRESS> 0.00000 -1408.36726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1592.00000 1.37496 23.69432 24.33138 3.47270 FLUC PROP> 0.20423 0.89213 22.98596 1.12193 712.75137 FLUC INTERN> 17.00838 20.39913 0.00000 11.76982 12.64270 FLUC EXTERN> 20.36353 19.45200 0.00000 10.01580 0.00000 FLUC PRESS> 0.00000 475.16758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.21727498E-03 -2.21727498E-03 E AT STEP 0 : -3776.3720 -3776.3720 CORR. COEFFICIENT : -0.71746126 -0.71746126 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 796000 1592.00000 -3797.13389 2033.54009 -5830.67398 298.04104 DYNA PROP> 21.81059 -3776.36030 2093.05600 20.77359 3733.88386 DYNA INTERN> 688.22647 958.93913 0.00000 365.19978 295.86231 DYNA EXTERN> -1859.74183 -3725.78188 0.00000 -2553.37795 0.00000 DYNA PRESS> 0.00000 -2489.25590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796000 UPDECI: Nonbond update at step 796020 UPDECI: Nonbond update at step 796040 UPDECI: Nonbond update at step 796060 UPDECI: Nonbond update at step 796080 DYNA> 796100 1592.20000 -3797.24736 1974.98632 -5772.23368 289.45925 DYNA PROP> 21.59011 -3778.04398 2034.69926 19.20339 2688.43564 DYNA INTERN> 695.83330 941.13575 0.00000 417.86248 305.02056 DYNA EXTERN> -1831.20716 -3749.78803 0.00000 -2551.09059 0.00000 DYNA PRESS> 0.00000 -1792.29043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796100 UPDECI: Nonbond update at step 796120 UPDECI: Nonbond update at step 796140 UPDECI: Nonbond update at step 796160 UPDECI: Nonbond update at step 796180 DYNA> 796200 1592.40000 -3797.99504 2075.05383 -5873.04887 304.12541 DYNA PROP> 21.50383 -3778.21201 2134.41539 19.78303 1051.49002 DYNA INTERN> 646.08536 952.31570 0.00000 368.82334 292.40961 DYNA EXTERN> -1852.53434 -3734.72476 0.00000 -2545.42377 0.00000 DYNA PRESS> 0.00000 -700.99334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 796200 1592.40000 -3797.99504 2075.05383 -5873.04887 304.12541 DYNA PROP> 21.50383 -3778.87243 2134.41539 19.12260 1051.49002 DYNA INTERN> 646.08536 952.31570 0.00000 368.82334 292.40961 DYNA EXTERN> -1852.53434 -3734.72476 0.00000 -2545.42377 0.00000 DYNA PRESS> 0.00000 -700.99334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796200 UPDECI: Nonbond update at step 796220 UPDECI: Nonbond update at step 796240 UPDECI: Nonbond update at step 796260 UPDECI: Nonbond update at step 796280 DYNA> 796300 1592.60000 -3796.31242 2025.61429 -5821.92671 296.87942 DYNA PROP> 21.86485 -3778.09667 2086.48607 18.21575 2294.11666 DYNA INTERN> 699.47112 936.42320 0.00000 401.07585 290.91306 DYNA EXTERN> -1858.76857 -3755.37525 0.00000 -2535.66613 0.00000 DYNA PRESS> 0.00000 -1529.41111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796300 UPDECI: Nonbond update at step 796320 UPDECI: Nonbond update at step 796340 UPDECI: Nonbond update at step 796360 UPDECI: Nonbond update at step 796380 DYNA> 796400 1592.80000 -3797.78229 2034.21097 -5831.99326 298.13937 DYNA PROP> 21.42845 -3777.50730 2092.85013 20.27499 1385.50640 DYNA INTERN> 673.58207 949.87406 0.00000 389.28433 310.41739 DYNA EXTERN> -1855.11416 -3770.89299 0.00000 -2529.14396 0.00000 DYNA PRESS> 0.00000 -923.67093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 796400 1592.80000 -3797.78229 2034.21097 -5831.99326 298.13937 DYNA PROP> 21.42845 -3775.66508 2092.85013 22.11721 1385.50640 DYNA INTERN> 673.58207 949.87406 0.00000 389.28433 310.41739 DYNA EXTERN> -1855.11416 -3770.89299 0.00000 -2529.14396 0.00000 DYNA PRESS> 0.00000 -923.67093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796400 UPDECI: Nonbond update at step 796420 UPDECI: Nonbond update at step 796440 UPDECI: Nonbond update at step 796460 UPDECI: Nonbond update at step 796480 DYNA> 796500 1593.00000 -3797.77525 2035.36579 -5833.14103 298.30862 DYNA PROP> 21.65972 -3778.18103 2094.58011 19.59422 3142.24921 DYNA INTERN> 698.44583 953.45391 0.00000 372.28485 288.30416 DYNA EXTERN> -1867.64876 -3723.77876 0.00000 -2554.20228 0.00000 DYNA PRESS> 0.00000 -2094.83281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796500 UPDECI: Nonbond update at step 796520 UPDECI: Nonbond update at step 796540 UPDECI: Nonbond update at step 796560 UPDECI: Nonbond update at step 796580 DYNA> 796600 1593.20000 -3797.93533 2076.44222 -5874.37755 304.32889 DYNA PROP> 21.56330 -3778.99897 2136.07624 18.93636 2324.41693 DYNA INTERN> 683.74904 966.31473 0.00000 358.97527 297.33528 DYNA EXTERN> -1843.04578 -3777.00032 0.00000 -2560.70577 0.00000 DYNA PRESS> 0.00000 -1549.61128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 796600 1593.20000 -3797.93533 2076.44222 -5874.37755 304.32889 DYNA PROP> 21.56330 -3774.39697 2136.07624 23.53836 2324.41693 DYNA INTERN> 683.74904 966.31473 0.00000 358.97527 297.33528 DYNA EXTERN> -1843.04578 -3777.00032 0.00000 -2560.70577 0.00000 DYNA PRESS> 0.00000 -1549.61128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796600 UPDECI: Nonbond update at step 796620 UPDECI: Nonbond update at step 796640 UPDECI: Nonbond update at step 796660 UPDECI: Nonbond update at step 796680 DYNA> 796700 1593.40000 -3798.24591 2047.65845 -5845.90437 300.11027 DYNA PROP> 21.46186 -3779.00220 2106.88795 19.24371 1667.43041 DYNA INTERN> 637.10781 968.00598 0.00000 353.19076 308.77767 DYNA EXTERN> -1835.87030 -3717.74580 0.00000 -2559.37048 0.00000 DYNA PRESS> 0.00000 -1111.62027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796700 UPDECI: Nonbond update at step 796720 UPDECI: Nonbond update at step 796740 UPDECI: Nonbond update at step 796760 UPDECI: Nonbond update at step 796780 DYNA> 796800 1593.60000 -3800.43538 2040.98941 -5841.42479 299.13284 DYNA PROP> 21.35981 -3779.72732 2099.33583 20.70806 2006.59040 DYNA INTERN> 672.51694 896.48637 0.00000 391.86682 319.23711 DYNA EXTERN> -1819.37522 -3729.78367 0.00000 -2572.37314 0.00000 DYNA PRESS> 0.00000 -1337.72693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 796800 1593.60000 -3800.43538 2040.98941 -5841.42479 299.13284 DYNA PROP> 21.35981 -3782.25834 2099.33583 18.17704 2006.59040 DYNA INTERN> 672.51694 896.48637 0.00000 391.86682 319.23711 DYNA EXTERN> -1819.37522 -3729.78367 0.00000 -2572.37314 0.00000 DYNA PRESS> 0.00000 -1337.72693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796800 UPDECI: Nonbond update at step 796820 UPDECI: Nonbond update at step 796840 UPDECI: Nonbond update at step 796860 UPDECI: Nonbond update at step 796880 DYNA> 796900 1593.80000 -3801.38820 2064.95825 -5866.34645 302.64577 DYNA PROP> 21.08863 -3779.69421 2122.04887 21.69399 2307.39710 DYNA INTERN> 651.39430 944.58614 0.00000 376.57815 293.27195 DYNA EXTERN> -1835.94226 -3716.18523 0.00000 -2580.04949 0.00000 DYNA PRESS> 0.00000 -1538.26473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 796900 UPDECI: Nonbond update at step 796920 UPDECI: Nonbond update at step 796940 UPDECI: Nonbond update at step 796960 UPDECI: Nonbond update at step 796980 DYNA> 797000 1594.00000 -3799.14063 2033.05503 -5832.19566 297.96995 DYNA PROP> 21.71785 -3779.56158 2092.64226 19.57905 1754.51423 DYNA INTERN> 689.14913 939.94036 0.00000 360.80849 287.20632 DYNA EXTERN> -1818.87023 -3726.62802 0.00000 -2563.80170 0.00000 DYNA PRESS> 0.00000 -1169.67615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1594.00000 -3798.29176 2033.68228 -5831.97404 298.06188 AVER PROP> 21.54851 -3778.54389 2092.92235 19.74787 2115.38425 AVER INTERN> 682.53757 935.34847 0.00000 376.54736 303.95644 AVER EXTERN> -1838.10905 -3739.53136 0.00000 -2552.72347 0.00000 AVER PRESS> 0.00000 -1410.25617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1594.00000 1.27592 24.53451 25.18261 3.59584 FLUC PROP> 0.19671 0.78440 23.91583 1.10083 750.70423 FLUC INTERN> 17.76300 19.56891 0.00000 13.51335 11.18952 FLUC EXTERN> 19.11909 25.11946 0.00000 15.11111 0.00000 FLUC PRESS> 0.00000 500.46949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.21217155E-03 -2.21217155E-03 E AT STEP 0 : -3777.4367 -3777.4367 CORR. COEFFICIENT : -0.81412533 -0.81412533 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 797000 1594.00000 -3799.14063 2033.05503 -5832.19566 297.96995 DYNA PROP> 21.71785 -3776.72320 2092.64226 22.41743 1754.51423 DYNA INTERN> 689.14913 939.94036 0.00000 360.80849 287.20632 DYNA EXTERN> -1818.87023 -3726.62802 0.00000 -2563.80170 0.00000 DYNA PRESS> 0.00000 -1169.67615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797000 UPDECI: Nonbond update at step 797020 UPDECI: Nonbond update at step 797040 UPDECI: Nonbond update at step 797060 UPDECI: Nonbond update at step 797080 DYNA> 797100 1594.20000 -3800.14077 2056.94460 -5857.08537 301.47127 DYNA PROP> 21.19146 -3778.96839 2114.38403 21.17238 1491.16013 DYNA INTERN> 649.40517 927.52918 0.00000 375.93775 287.21034 DYNA EXTERN> -1826.73477 -3712.21696 0.00000 -2558.21609 0.00000 DYNA PRESS> 0.00000 -994.10675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797100 UPDECI: Nonbond update at step 797120 UPDECI: Nonbond update at step 797140 UPDECI: Nonbond update at step 797160 UPDECI: Nonbond update at step 797180 DYNA> 797200 1594.40000 -3799.50986 2080.89175 -5880.40162 304.98103 DYNA PROP> 21.31245 -3779.14590 2138.59243 20.36396 2403.18442 DYNA INTERN> 657.78158 928.56290 0.00000 375.77009 294.19757 DYNA EXTERN> -1846.97867 -3728.35079 0.00000 -2561.38429 0.00000 DYNA PRESS> 0.00000 -1602.12295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 797200 1594.40000 -3799.50986 2080.89175 -5880.40162 304.98103 DYNA PROP> 21.31245 -3780.54926 2138.59243 18.96060 2403.18442 DYNA INTERN> 657.78158 928.56290 0.00000 375.77009 294.19757 DYNA EXTERN> -1846.97867 -3728.35079 0.00000 -2561.38429 0.00000 DYNA PRESS> 0.00000 -1602.12295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797200 UPDECI: Nonbond update at step 797220 UPDECI: Nonbond update at step 797240 UPDECI: Nonbond update at step 797260 UPDECI: Nonbond update at step 797280 DYNA> 797300 1594.60000 -3797.45523 2017.77484 -5815.23007 295.73045 DYNA PROP> 21.71773 -3778.38125 2077.22585 19.07398 873.16030 DYNA INTERN> 691.17277 938.79389 0.00000 369.23673 324.06305 DYNA EXTERN> -1833.80890 -3767.25604 0.00000 -2537.43155 0.00000 DYNA PRESS> 0.00000 -582.10687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797300 UPDECI: Nonbond update at step 797320 UPDECI: Nonbond update at step 797340 UPDECI: Nonbond update at step 797360 UPDECI: Nonbond update at step 797380 DYNA> 797400 1594.80000 -3796.52267 2049.30543 -5845.82810 300.35165 DYNA PROP> 21.62387 -3778.02793 2108.85123 18.49474 2863.83341 DYNA INTERN> 682.28625 945.39691 0.00000 370.10256 304.00942 DYNA EXTERN> -1876.11679 -3731.22651 0.00000 -2540.27995 0.00000 DYNA PRESS> 0.00000 -1909.22227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 797400 1594.80000 -3796.52267 2049.30543 -5845.82810 300.35165 DYNA PROP> 21.62387 -3787.27062 2108.85123 9.25204 2863.83341 DYNA INTERN> 682.28625 945.39691 0.00000 370.10256 304.00942 DYNA EXTERN> -1876.11679 -3731.22651 0.00000 -2540.27995 0.00000 DYNA PRESS> 0.00000 -1909.22227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797400 UPDECI: Nonbond update at step 797420 UPDECI: Nonbond update at step 797440 UPDECI: Nonbond update at step 797460 UPDECI: Nonbond update at step 797480 DYNA> 797500 1595.00000 -3797.01564 2037.78736 -5834.80300 298.66353 DYNA PROP> 21.48164 -3777.86112 2096.75620 19.15452 1487.25974 DYNA INTERN> 681.08601 944.29392 0.00000 372.53779 313.11526 DYNA EXTERN> -1858.83694 -3738.18928 0.00000 -2548.80975 0.00000 DYNA PRESS> 0.00000 -991.50649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797500 UPDECI: Nonbond update at step 797520 UPDECI: Nonbond update at step 797540 UPDECI: Nonbond update at step 797560 UPDECI: Nonbond update at step 797580 DYNA> 797600 1595.20000 -3796.09593 2036.91065 -5833.00658 298.53504 DYNA PROP> 21.41108 -3777.08268 2095.88531 19.01325 3300.58970 DYNA INTERN> 651.27687 973.20362 0.00000 383.17471 304.77433 DYNA EXTERN> -1888.79696 -3717.09130 0.00000 -2539.54785 0.00000 DYNA PRESS> 0.00000 -2200.39314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 797600 1595.20000 -3796.09593 2036.91065 -5833.00658 298.53504 DYNA PROP> 21.41108 -3774.01546 2095.88531 22.08047 3300.58970 DYNA INTERN> 651.27687 973.20362 0.00000 383.17471 304.77433 DYNA EXTERN> -1888.79696 -3717.09130 0.00000 -2539.54785 0.00000 DYNA PRESS> 0.00000 -2200.39314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797600 UPDECI: Nonbond update at step 797620 UPDECI: Nonbond update at step 797640 UPDECI: Nonbond update at step 797660 UPDECI: Nonbond update at step 797680 DYNA> 797700 1595.40000 -3796.30875 2052.97085 -5849.27959 300.88887 DYNA PROP> 21.11929 -3775.76818 2110.13974 20.54057 2267.40667 DYNA INTERN> 641.85750 938.87409 0.00000 371.97459 306.85698 DYNA EXTERN> -1856.28511 -3727.31863 0.00000 -2525.23900 0.00000 DYNA PRESS> 0.00000 -1511.60445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797700 UPDECI: Nonbond update at step 797720 UPDECI: Nonbond update at step 797740 UPDECI: Nonbond update at step 797760 UPDECI: Nonbond update at step 797780 DYNA> 797800 1595.60000 -3795.24833 2035.21205 -5830.46039 298.28609 DYNA PROP> 21.17024 -3775.63398 2093.17218 19.61435 1990.04480 DYNA INTERN> 664.30881 923.48021 0.00000 376.52191 323.63658 DYNA EXTERN> -1876.33566 -3717.18188 0.00000 -2524.89037 0.00000 DYNA PRESS> 0.00000 -1326.69653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 797800 1595.60000 -3795.24833 2035.21205 -5830.46039 298.28609 DYNA PROP> 21.17024 -3780.55641 2093.17218 14.69193 1990.04480 DYNA INTERN> 664.30881 923.48021 0.00000 376.52191 323.63658 DYNA EXTERN> -1876.33566 -3717.18188 0.00000 -2524.89037 0.00000 DYNA PRESS> 0.00000 -1326.69653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797800 UPDECI: Nonbond update at step 797820 UPDECI: Nonbond update at step 797840 UPDECI: Nonbond update at step 797860 UPDECI: Nonbond update at step 797880 DYNA> 797900 1595.80000 -3794.18293 2067.29786 -5861.48079 302.98867 DYNA PROP> 21.41561 -3775.82813 2126.17809 18.35480 1495.50865 DYNA INTERN> 680.94386 920.20618 0.00000 373.38842 287.17936 DYNA EXTERN> -1838.75758 -3749.37498 0.00000 -2535.06604 0.00000 DYNA PRESS> 0.00000 -997.00577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 797900 UPDECI: Nonbond update at step 797920 UPDECI: Nonbond update at step 797940 UPDECI: Nonbond update at step 797960 UPDECI: Nonbond update at step 797980 DYNA> 798000 1596.00000 -3793.89420 2041.51457 -5835.40878 299.20981 DYNA PROP> 21.60807 -3775.80113 2100.99704 18.09307 1559.13011 DYNA INTERN> 685.03496 912.50807 0.00000 390.83830 327.66450 DYNA EXTERN> -1855.63811 -3759.80546 0.00000 -2536.01103 0.00000 DYNA PRESS> 0.00000 -1039.42007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1596.00000 -3796.95547 2047.03175 -5843.98722 300.01842 AVER PROP> 21.40032 -3777.45478 2105.54309 19.50069 2090.71583 AVER INTERN> 676.79251 935.94474 0.00000 369.01866 306.08167 AVER EXTERN> -1856.31033 -3733.04274 0.00000 -2542.47173 0.00000 AVER PRESS> 0.00000 -1393.81055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1596.00000 1.86881 25.92800 26.53975 3.80008 FLUC PROP> 0.23981 1.41667 25.22312 1.21748 797.66026 FLUC INTERN> 18.49772 19.74038 0.00000 12.92590 11.74752 FLUC EXTERN> 20.45492 15.70609 0.00000 13.71820 0.00000 FLUC PRESS> 0.00000 531.77351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.75895007E-03 4.75895007E-03 E AT STEP 0 : -3779.8366 -3779.8366 CORR. COEFFICIENT : 0.96973001 0.96973001 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 798000 1596.00000 -3793.89420 2041.51457 -5835.40878 299.20981 DYNA PROP> 21.60807 -3775.62926 2100.99704 18.26494 1559.13011 DYNA INTERN> 685.03496 912.50807 0.00000 390.83830 327.66450 DYNA EXTERN> -1855.63811 -3759.80546 0.00000 -2536.01103 0.00000 DYNA PRESS> 0.00000 -1039.42007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798000 UPDECI: Nonbond update at step 798020 UPDECI: Nonbond update at step 798040 UPDECI: Nonbond update at step 798060 UPDECI: Nonbond update at step 798080 DYNA> 798100 1596.20000 -3794.20375 2044.25241 -5838.45616 299.61107 DYNA PROP> 21.32228 -3775.69785 2102.81305 18.50590 1941.95415 DYNA INTERN> 665.36043 938.44557 0.00000 389.74235 302.43764 DYNA EXTERN> -1858.51779 -3736.78681 0.00000 -2539.13755 0.00000 DYNA PRESS> 0.00000 -1294.63610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798100 UPDECI: Nonbond update at step 798120 UPDECI: Nonbond update at step 798140 UPDECI: Nonbond update at step 798160 UPDECI: Nonbond update at step 798180 DYNA> 798200 1596.40000 -3794.29966 2035.72488 -5830.02453 298.36125 DYNA PROP> 21.56320 -3775.68218 2094.54001 18.61748 1758.07717 DYNA INTERN> 682.87713 968.13091 0.00000 353.66311 309.67917 DYNA EXTERN> -1861.96576 -3760.69376 0.00000 -2521.71532 0.00000 DYNA PRESS> 0.00000 -1172.05145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 798200 1596.40000 -3794.29966 2035.72488 -5830.02453 298.36125 DYNA PROP> 21.56320 -3779.77216 2094.54001 14.52750 1758.07717 DYNA INTERN> 682.87713 968.13091 0.00000 353.66311 309.67917 DYNA EXTERN> -1861.96576 -3760.69376 0.00000 -2521.71532 0.00000 DYNA PRESS> 0.00000 -1172.05145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798200 UPDECI: Nonbond update at step 798220 UPDECI: Nonbond update at step 798240 UPDECI: Nonbond update at step 798260 UPDECI: Nonbond update at step 798280 DYNA> 798300 1596.60000 -3796.03563 2050.93111 -5846.96673 300.58992 DYNA PROP> 21.30690 -3776.23643 2108.73477 19.79920 2422.13938 DYNA INTERN> 664.80177 958.51891 0.00000 362.46070 305.51222 DYNA EXTERN> -1853.64041 -3754.63957 0.00000 -2529.98035 0.00000 DYNA PRESS> 0.00000 -1614.75958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798300 UPDECI: Nonbond update at step 798320 UPDECI: Nonbond update at step 798340 UPDECI: Nonbond update at step 798360 UPDECI: Nonbond update at step 798380 DYNA> 798400 1596.80000 -3793.31197 2004.93225 -5798.24422 293.84820 DYNA PROP> 21.87824 -3776.70849 2065.13633 16.60348 1777.39946 DYNA INTERN> 702.89796 907.73787 0.00000 371.88842 320.26449 DYNA EXTERN> -1848.60983 -3703.88106 0.00000 -2548.54207 0.00000 DYNA PRESS> 0.00000 -1184.93297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 798400 1596.80000 -3793.31197 2004.93225 -5798.24422 293.84820 DYNA PROP> 21.87824 -3770.52477 2065.13633 22.78720 1777.39946 DYNA INTERN> 702.89796 907.73787 0.00000 371.88842 320.26449 DYNA EXTERN> -1848.60983 -3703.88106 0.00000 -2548.54207 0.00000 DYNA PRESS> 0.00000 -1184.93297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798400 UPDECI: Nonbond update at step 798420 UPDECI: Nonbond update at step 798440 UPDECI: Nonbond update at step 798460 UPDECI: Nonbond update at step 798480 DYNA> 798500 1597.00000 -3798.01560 2073.82506 -5871.84066 303.94532 DYNA PROP> 20.98288 -3776.24123 2129.82215 21.77437 2551.04037 DYNA INTERN> 653.91383 933.88496 0.00000 367.46763 296.77730 DYNA EXTERN> -1864.34329 -3714.25373 0.00000 -2545.28736 0.00000 DYNA PRESS> 0.00000 -1700.69358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798500 UPDECI: Nonbond update at step 798520 UPDECI: Nonbond update at step 798540 UPDECI: Nonbond update at step 798560 UPDECI: Nonbond update at step 798580 DYNA> 798600 1597.20000 -3795.18962 2031.64236 -5826.83198 297.76291 DYNA PROP> 21.49829 -3776.11687 2090.82472 19.07275 1045.66488 DYNA INTERN> 658.60409 943.96980 0.00000 386.80635 313.35130 DYNA EXTERN> -1887.96972 -3708.15452 0.00000 -2533.43929 0.00000 DYNA PRESS> 0.00000 -697.10992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 798600 1597.20000 -3795.18962 2031.64236 -5826.83198 297.76291 DYNA PROP> 21.49829 -3771.84466 2090.82472 23.34497 1045.66488 DYNA INTERN> 658.60409 943.96980 0.00000 386.80635 313.35130 DYNA EXTERN> -1887.96972 -3708.15452 0.00000 -2533.43929 0.00000 DYNA PRESS> 0.00000 -697.10992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798600 UPDECI: Nonbond update at step 798620 UPDECI: Nonbond update at step 798640 UPDECI: Nonbond update at step 798660 UPDECI: Nonbond update at step 798680 DYNA> 798700 1597.40000 -3795.97952 2052.76472 -5848.74424 300.85866 DYNA PROP> 21.13804 -3776.21200 2110.96459 19.76752 1495.65695 DYNA INTERN> 642.35068 955.37504 0.00000 374.80998 307.25082 DYNA EXTERN> -1874.94512 -3703.78048 0.00000 -2549.80514 0.00000 DYNA PRESS> 0.00000 -997.10463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798700 UPDECI: Nonbond update at step 798720 UPDECI: Nonbond update at step 798740 UPDECI: Nonbond update at step 798760 UPDECI: Nonbond update at step 798780 DYNA> 798800 1597.60000 -3796.76087 2063.09833 -5859.85920 302.37318 DYNA PROP> 21.25417 -3775.84574 2120.52562 20.91513 3016.56105 DYNA INTERN> 639.98295 955.10526 0.00000 381.57979 283.24132 DYNA EXTERN> -1867.63699 -3714.30004 0.00000 -2537.83149 0.00000 DYNA PRESS> 0.00000 -2011.04070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 798800 1597.60000 -3796.76087 2063.09833 -5859.85920 302.37318 DYNA PROP> 21.25417 -3773.78101 2120.52562 22.97986 3016.56105 DYNA INTERN> 639.98295 955.10526 0.00000 381.57979 283.24132 DYNA EXTERN> -1867.63699 -3714.30004 0.00000 -2537.83149 0.00000 DYNA PRESS> 0.00000 -2011.04070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798800 UPDECI: Nonbond update at step 798820 UPDECI: Nonbond update at step 798840 UPDECI: Nonbond update at step 798860 UPDECI: Nonbond update at step 798880 DYNA> 798900 1597.80000 -3795.12545 2024.53208 -5819.65752 296.72081 DYNA PROP> 21.44637 -3776.06197 2083.32522 19.06347 1707.89314 DYNA INTERN> 649.43344 1005.55671 0.00000 376.55872 295.36351 DYNA EXTERN> -1891.19161 -3719.77608 0.00000 -2535.60222 0.00000 DYNA PRESS> 0.00000 -1138.59543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 798900 UPDECI: Nonbond update at step 798920 UPDECI: Nonbond update at step 798940 UPDECI: Nonbond update at step 798960 UPDECI: Nonbond update at step 798980 DYNA> 799000 1598.00000 -3795.24356 2081.98506 -5877.22863 305.14127 DYNA PROP> 21.38692 -3775.10392 2139.69290 20.13964 2747.06222 DYNA INTERN> 695.34028 907.18539 0.00000 373.18223 309.99005 DYNA EXTERN> -1862.80600 -3759.06159 0.00000 -2541.05899 0.00000 DYNA PRESS> 0.00000 -1831.37481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1598.00000 -3795.30128 2044.21576 -5839.51703 299.60570 AVER PROP> 21.37291 -3775.86258 2102.52790 19.43870 2059.71987 AVER INTERN> 672.28266 940.29265 0.00000 372.47891 305.81098 AVER EXTERN> -1861.68843 -3732.48022 0.00000 -2536.21359 0.00000 AVER PRESS> 0.00000 -1373.14658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1598.00000 1.23158 25.25291 25.87992 3.70113 FLUC PROP> 0.23368 0.46855 24.51711 1.24492 700.83699 FLUC INTERN> 17.91461 19.98116 0.00000 10.71481 12.97565 FLUC EXTERN> 15.95146 18.77561 0.00000 8.61382 0.00000 FLUC PRESS> 0.00000 467.22466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62310881E-05 1.62310881E-05 E AT STEP 0 : -3775.8707 -3775.8707 CORR. COEFFICIENT : 1.00001260E-02 1.00001260E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 799000 1598.00000 -3795.24356 2081.98506 -5877.22863 305.14127 DYNA PROP> 21.38692 -3776.74661 2139.69290 18.49696 2747.06222 DYNA INTERN> 695.34028 907.18539 0.00000 373.18223 309.99005 DYNA EXTERN> -1862.80600 -3759.06159 0.00000 -2541.05899 0.00000 DYNA PRESS> 0.00000 -1831.37481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799000 UPDECI: Nonbond update at step 799020 UPDECI: Nonbond update at step 799040 UPDECI: Nonbond update at step 799060 UPDECI: Nonbond update at step 799080 DYNA> 799100 1598.20000 -3794.11279 2053.70825 -5847.82104 300.99694 DYNA PROP> 21.30359 -3774.49463 2112.01748 19.61816 1249.19228 DYNA INTERN> 668.04854 970.68489 0.00000 366.69972 274.48780 DYNA EXTERN> -1864.42017 -3736.51218 0.00000 -2526.80966 0.00000 DYNA PRESS> 0.00000 -832.79485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799100 UPDECI: Nonbond update at step 799120 UPDECI: Nonbond update at step 799140 UPDECI: Nonbond update at step 799160 UPDECI: Nonbond update at step 799180 DYNA> 799200 1598.40000 -3794.49728 2057.80898 -5852.30626 301.59796 DYNA PROP> 21.24383 -3773.57580 2114.63933 20.92148 2359.24101 DYNA INTERN> 670.39967 940.89256 0.00000 386.93101 287.68087 DYNA EXTERN> -1863.11114 -3743.94864 0.00000 -2531.15059 0.00000 DYNA PRESS> 0.00000 -1572.82734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 799200 1598.40000 -3794.49728 2057.80898 -5852.30626 301.59796 DYNA PROP> 21.24383 -3775.25296 2114.63933 19.24432 2359.24101 DYNA INTERN> 670.39967 940.89256 0.00000 386.93101 287.68087 DYNA EXTERN> -1863.11114 -3743.94864 0.00000 -2531.15059 0.00000 DYNA PRESS> 0.00000 -1572.82734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799200 UPDECI: Nonbond update at step 799220 UPDECI: Nonbond update at step 799240 UPDECI: Nonbond update at step 799260 UPDECI: Nonbond update at step 799280 DYNA> 799300 1598.60000 -3793.24603 2032.69518 -5825.94121 297.91721 DYNA PROP> 21.31720 -3773.44925 2090.35989 19.79678 2629.83091 DYNA INTERN> 679.74562 932.26968 0.00000 382.39863 305.73063 DYNA EXTERN> -1881.75276 -3710.07217 0.00000 -2534.26085 0.00000 DYNA PRESS> 0.00000 -1753.22061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799300 UPDECI: Nonbond update at step 799320 UPDECI: Nonbond update at step 799340 UPDECI: Nonbond update at step 799360 UPDECI: Nonbond update at step 799380 DYNA> 799400 1598.80000 -3793.85177 2059.69996 -5853.55173 301.87510 DYNA PROP> 21.09528 -3773.54457 2116.83737 20.30721 2208.04062 DYNA INTERN> 680.06547 926.59025 0.00000 402.70296 296.40253 DYNA EXTERN> -1857.70470 -3757.68860 0.00000 -2543.91966 0.00000 DYNA PRESS> 0.00000 -1472.02708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 799400 1598.80000 -3793.85177 2059.69996 -5853.55173 301.87510 DYNA PROP> 21.09528 -3769.20966 2116.83737 24.64212 2208.04062 DYNA INTERN> 680.06547 926.59025 0.00000 402.70296 296.40253 DYNA EXTERN> -1857.70470 -3757.68860 0.00000 -2543.91966 0.00000 DYNA PRESS> 0.00000 -1472.02708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799400 UPDECI: Nonbond update at step 799420 UPDECI: Nonbond update at step 799440 UPDECI: Nonbond update at step 799460 UPDECI: Nonbond update at step 799480 DYNA> 799500 1599.00000 -3792.84185 2027.24846 -5820.09031 297.11893 DYNA PROP> 21.29219 -3773.87748 2085.63162 18.96437 1792.13174 DYNA INTERN> 675.85284 947.20665 0.00000 370.09541 305.74160 DYNA EXTERN> -1868.71984 -3698.95179 0.00000 -2551.31518 0.00000 DYNA PRESS> 0.00000 -1194.75449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799500 UPDECI: Nonbond update at step 799520 UPDECI: Nonbond update at step 799540 UPDECI: Nonbond update at step 799560 UPDECI: Nonbond update at step 799580 DYNA> 799600 1599.20000 -3792.82805 2006.13881 -5798.96686 294.02504 DYNA PROP> 21.44524 -3774.05810 2065.64583 18.76995 667.62418 DYNA INTERN> 672.88682 940.95768 0.00000 388.38158 277.77923 DYNA EXTERN> -1786.08366 -3751.01800 0.00000 -2541.87051 0.00000 DYNA PRESS> 0.00000 -445.08279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 799600 1599.20000 -3792.82805 2006.13881 -5798.96686 294.02504 DYNA PROP> 21.44524 -3781.60109 2065.64583 11.22696 667.62418 DYNA INTERN> 672.88682 940.95768 0.00000 388.38158 277.77923 DYNA EXTERN> -1786.08366 -3751.01800 0.00000 -2541.87051 0.00000 DYNA PRESS> 0.00000 -445.08279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799600 UPDECI: Nonbond update at step 799620 UPDECI: Nonbond update at step 799640 UPDECI: Nonbond update at step 799660 UPDECI: Nonbond update at step 799680 DYNA> 799700 1599.40000 -3794.32599 2068.92176 -5863.24775 303.22668 DYNA PROP> 21.34634 -3774.21007 2127.24923 20.11591 2135.73216 DYNA INTERN> 662.75207 911.82702 0.00000 382.87303 295.31401 DYNA EXTERN> -1861.39364 -3709.88188 0.00000 -2544.73835 0.00000 DYNA PRESS> 0.00000 -1423.82144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799700 UPDECI: Nonbond update at step 799720 UPDECI: Nonbond update at step 799740 UPDECI: Nonbond update at step 799760 UPDECI: Nonbond update at step 799780 DYNA> 799800 1599.60000 -3792.33428 2042.66076 -5834.99504 299.37779 DYNA PROP> 21.52854 -3773.64961 2102.47208 18.68467 2201.66882 DYNA INTERN> 684.75964 896.83659 0.00000 392.28580 313.32417 DYNA EXTERN> -1861.25667 -3729.25998 0.00000 -2531.68458 0.00000 DYNA PRESS> 0.00000 -1467.77921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 799800 1599.60000 -3792.33428 2042.66076 -5834.99504 299.37779 DYNA PROP> 21.52854 -3768.99068 2102.47208 23.34361 2201.66882 DYNA INTERN> 684.75964 896.83659 0.00000 392.28580 313.32417 DYNA EXTERN> -1861.25667 -3729.25998 0.00000 -2531.68458 0.00000 DYNA PRESS> 0.00000 -1467.77921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799800 UPDECI: Nonbond update at step 799820 UPDECI: Nonbond update at step 799840 UPDECI: Nonbond update at step 799860 UPDECI: Nonbond update at step 799880 DYNA> 799900 1599.80000 -3792.52442 2039.97072 -5832.49514 298.98353 DYNA PROP> 21.56818 -3774.23351 2100.43998 18.29091 2803.61616 DYNA INTERN> 688.71687 944.54777 0.00000 390.33608 298.77506 DYNA EXTERN> -1863.79709 -3747.60133 0.00000 -2543.47250 0.00000 DYNA PRESS> 0.00000 -1869.07744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 799900 UPDECI: Nonbond update at step 799920 UPDECI: Nonbond update at step 799940 UPDECI: Nonbond update at step 799960 UPDECI: Nonbond update at step 799980 DYNA> 800000 1600.00000 -3793.75774 2036.82144 -5830.57918 298.52197 DYNA PROP> 21.63653 -3774.78759 2096.67715 18.97015 1841.18919 DYNA INTERN> 676.44748 921.76988 0.00000 382.14963 291.52617 DYNA EXTERN> -1843.06337 -3703.72282 0.00000 -2555.68616 0.00000 DYNA PRESS> 0.00000 -1227.45946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1600.00000 -3793.50144 2044.70047 -5838.20191 299.67674 AVER PROP> 21.36854 -3773.98552 2103.25672 19.51593 2142.37602 AVER INTERN> 675.28313 936.10090 0.00000 383.52733 299.99716 AVER EXTERN> -1860.01481 -3732.38048 0.00000 -2540.71514 0.00000 AVER PRESS> 0.00000 -1428.25068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1600.00000 1.16606 24.67442 25.37446 3.61635 FLUC PROP> 0.20941 0.50158 24.06457 1.13403 685.40966 FLUC INTERN> 17.39495 23.16148 0.00000 14.46893 11.37111 FLUC EXTERN> 18.15507 21.71523 0.00000 9.04984 0.00000 FLUC PRESS> 0.00000 456.93977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.81273140E-04 2.81273140E-04 E AT STEP 0 : -3774.1263 -3774.1263 CORR. COEFFICIENT : 0.16188187 0.16188187 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 800000 1600.00000 -3793.75774 2036.82144 -5830.57918 298.52197 DYNA PROP> 21.63653 -3779.38723 2096.67715 14.37050 1841.18919 DYNA INTERN> 676.44748 921.76988 0.00000 382.14963 291.52617 DYNA EXTERN> -1843.06337 -3703.72282 0.00000 -2555.68616 0.00000 DYNA PRESS> 0.00000 -1227.45946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800000 UPDECI: Nonbond update at step 800020 UPDECI: Nonbond update at step 800040 UPDECI: Nonbond update at step 800060 UPDECI: Nonbond update at step 800080 DYNA> 800100 1600.20000 -3794.25112 2019.69876 -5813.94988 296.01242 DYNA PROP> 21.22536 -3774.09740 2077.84647 20.15373 1579.96688 DYNA INTERN> 683.84239 906.42745 0.00000 393.25464 325.28282 DYNA EXTERN> -1857.83694 -3705.80150 0.00000 -2559.11875 0.00000 DYNA PRESS> 0.00000 -1053.31125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800100 UPDECI: Nonbond update at step 800120 UPDECI: Nonbond update at step 800140 UPDECI: Nonbond update at step 800160 UPDECI: Nonbond update at step 800180 DYNA> 800200 1600.40000 -3793.75944 2083.85316 -5877.61261 305.41506 DYNA PROP> 21.46596 -3774.29706 2142.85374 19.46238 2161.40320 DYNA INTERN> 663.11126 949.27688 0.00000 363.13606 301.76225 DYNA EXTERN> -1853.69936 -3753.02439 0.00000 -2548.17532 0.00000 DYNA PRESS> 0.00000 -1440.93547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 800200 1600.40000 -3793.75944 2083.85316 -5877.61261 305.41506 DYNA PROP> 21.46596 -3773.46945 2142.85374 20.28999 2161.40320 DYNA INTERN> 663.11126 949.27688 0.00000 363.13606 301.76225 DYNA EXTERN> -1853.69936 -3753.02439 0.00000 -2548.17532 0.00000 DYNA PRESS> 0.00000 -1440.93547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800200 UPDECI: Nonbond update at step 800220 UPDECI: Nonbond update at step 800240 UPDECI: Nonbond update at step 800260 UPDECI: Nonbond update at step 800280 DYNA> 800300 1600.60000 -3793.34890 2055.90266 -5849.25155 301.31856 DYNA PROP> 21.46476 -3774.00132 2114.39912 19.34758 1753.37421 DYNA INTERN> 669.55447 936.73559 0.00000 376.95780 300.19575 DYNA EXTERN> -1892.34682 -3711.98754 0.00000 -2528.36081 0.00000 DYNA PRESS> 0.00000 -1168.91614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800300 UPDECI: Nonbond update at step 800320 UPDECI: Nonbond update at step 800340 UPDECI: Nonbond update at step 800360 UPDECI: Nonbond update at step 800380 DYNA> 800400 1600.80000 -3792.73939 2027.86887 -5820.60825 297.20985 DYNA PROP> 21.59484 -3774.43698 2087.51010 18.30241 1141.46239 DYNA INTERN> 698.43990 916.62649 0.00000 392.47362 308.97836 DYNA EXTERN> -1873.31888 -3717.28411 0.00000 -2546.52362 0.00000 DYNA PRESS> 0.00000 -760.97493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 800400 1600.80000 -3792.73939 2027.86887 -5820.60825 297.20985 DYNA PROP> 21.59484 -3773.51362 2087.51010 19.22577 1141.46239 DYNA INTERN> 698.43990 916.62649 0.00000 392.47362 308.97836 DYNA EXTERN> -1873.31888 -3717.28411 0.00000 -2546.52362 0.00000 DYNA PRESS> 0.00000 -760.97493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800400 UPDECI: Nonbond update at step 800420 UPDECI: Nonbond update at step 800440 UPDECI: Nonbond update at step 800460 UPDECI: Nonbond update at step 800480 DYNA> 800500 1601.00000 -3792.68010 1987.44168 -5780.12178 291.28474 DYNA PROP> 21.33305 -3774.23509 2046.19880 18.44501 2364.46290 DYNA INTERN> 670.75699 1006.80433 0.00000 393.97902 307.61839 DYNA EXTERN> -1883.44221 -3736.67915 0.00000 -2539.15914 0.00000 DYNA PRESS> 0.00000 -1576.30860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800500 UPDECI: Nonbond update at step 800520 UPDECI: Nonbond update at step 800540 UPDECI: Nonbond update at step 800560 UPDECI: Nonbond update at step 800580 DYNA> 800600 1601.20000 -3793.41301 2031.38951 -5824.80252 297.72585 DYNA PROP> 21.11099 -3773.25030 2088.45505 20.16271 1818.67466 DYNA INTERN> 661.14012 938.34086 0.00000 380.37157 294.73478 DYNA EXTERN> -1842.26347 -3727.47261 0.00000 -2529.65378 0.00000 DYNA PRESS> 0.00000 -1212.44977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 800600 1601.20000 -3793.41301 2031.38951 -5824.80252 297.72585 DYNA PROP> 21.11099 -3771.55801 2088.45505 21.85500 1818.67466 DYNA INTERN> 661.14012 938.34086 0.00000 380.37157 294.73478 DYNA EXTERN> -1842.26347 -3727.47261 0.00000 -2529.65378 0.00000 DYNA PRESS> 0.00000 -1212.44977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800600 UPDECI: Nonbond update at step 800620 UPDECI: Nonbond update at step 800640 UPDECI: Nonbond update at step 800660 UPDECI: Nonbond update at step 800680 DYNA> 800700 1601.40000 -3792.11477 2033.33722 -5825.45199 298.01131 DYNA PROP> 20.99527 -3772.89467 2090.04722 19.22010 1370.20844 DYNA INTERN> 682.27202 915.07165 0.00000 367.67510 298.92843 DYNA EXTERN> -1866.42384 -3681.02220 0.00000 -2541.95314 0.00000 DYNA PRESS> 0.00000 -913.47229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800700 UPDECI: Nonbond update at step 800720 UPDECI: Nonbond update at step 800740 UPDECI: Nonbond update at step 800760 UPDECI: Nonbond update at step 800780 DYNA> 800800 1601.60000 -3793.50664 2024.03768 -5817.54432 296.64834 DYNA PROP> 20.83088 -3773.11764 2080.51882 20.38900 1947.25675 DYNA INTERN> 641.65587 990.88502 0.00000 342.20098 300.60777 DYNA EXTERN> -1835.07910 -3722.55863 0.00000 -2535.25622 0.00000 DYNA PRESS> 0.00000 -1298.17117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 800800 1601.60000 -3793.50664 2024.03768 -5817.54432 296.64834 DYNA PROP> 20.83088 -3779.33654 2080.51882 14.17010 1947.25675 DYNA INTERN> 641.65587 990.88502 0.00000 342.20098 300.60777 DYNA EXTERN> -1835.07910 -3722.55863 0.00000 -2535.25622 0.00000 DYNA PRESS> 0.00000 -1298.17117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800800 UPDECI: Nonbond update at step 800820 UPDECI: Nonbond update at step 800840 UPDECI: Nonbond update at step 800860 UPDECI: Nonbond update at step 800880 DYNA> 800900 1601.80000 -3793.67470 2054.34518 -5848.01987 301.09029 DYNA PROP> 20.85036 -3773.10346 2110.24378 20.57123 2447.12711 DYNA INTERN> 663.56296 915.09361 0.00000 372.43583 321.64098 DYNA EXTERN> -1868.23286 -3711.31734 0.00000 -2541.20306 0.00000 DYNA PRESS> 0.00000 -1631.41807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800900 UPDECI: Nonbond update at step 800920 UPDECI: Nonbond update at step 800940 UPDECI: Nonbond update at step 800960 UPDECI: Nonbond update at step 800980 DYNA> 801000 1602.00000 -3792.03593 2054.93361 -5846.96954 301.17653 DYNA PROP> 21.23923 -3773.36826 2112.54643 18.66767 2185.11401 DYNA INTERN> 669.88888 948.72055 0.00000 369.62113 297.73773 DYNA EXTERN> -1848.53292 -3733.93755 0.00000 -2550.46736 0.00000 DYNA PRESS> 0.00000 -1456.74267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1602.00000 -3793.02663 2038.07565 -5831.10229 298.70579 AVER PROP> 21.24205 -3773.68639 2096.08898 19.34024 2026.77369 AVER INTERN> 668.73042 935.96395 0.00000 378.19614 302.34271 AVER EXTERN> -1855.19413 -3718.95108 0.00000 -2542.19029 0.00000 AVER PRESS> 0.00000 -1351.18246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1602.00000 1.33817 23.92606 24.71379 3.50667 FLUC PROP> 0.26400 0.52974 23.24210 1.26237 712.00202 FLUC INTERN> 19.27854 20.32601 0.00000 14.77814 11.79071 FLUC EXTERN> 18.03282 19.65932 0.00000 9.55851 0.00000 FLUC PRESS> 0.00000 474.66801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50229449E-03 1.50229449E-03 E AT STEP 0 : -3774.4383 -3774.4383 CORR. COEFFICIENT : 0.81866363 0.81866363 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 801000 1602.00000 -3792.03593 2054.93361 -5846.96954 301.17653 DYNA PROP> 21.23923 -3771.54096 2112.54643 20.49497 2185.11401 DYNA INTERN> 669.88888 948.72055 0.00000 369.62113 297.73773 DYNA EXTERN> -1848.53292 -3733.93755 0.00000 -2550.46736 0.00000 DYNA PRESS> 0.00000 -1456.74267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801000 UPDECI: Nonbond update at step 801020 UPDECI: Nonbond update at step 801040 UPDECI: Nonbond update at step 801060 UPDECI: Nonbond update at step 801080 DYNA> 801100 1602.20000 -3792.69784 2032.62300 -5825.32084 297.90663 DYNA PROP> 21.12006 -3773.22968 2090.39076 19.46815 1692.81435 DYNA INTERN> 639.83767 936.34609 0.00000 417.59348 288.18670 DYNA EXTERN> -1840.66289 -3730.71837 0.00000 -2535.90351 0.00000 DYNA PRESS> 0.00000 -1128.54290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801100 UPDECI: Nonbond update at step 801120 UPDECI: Nonbond update at step 801140 UPDECI: Nonbond update at step 801160 UPDECI: Nonbond update at step 801180 DYNA> 801200 1602.40000 -3793.67067 2027.82945 -5821.50012 297.20408 DYNA PROP> 21.16928 -3774.01310 2085.94948 19.65758 3203.23920 DYNA INTERN> 670.25977 952.27463 0.00000 404.47084 276.08535 DYNA EXTERN> -1849.75595 -3737.93420 0.00000 -2536.90056 0.00000 DYNA PRESS> 0.00000 -2135.49280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 801200 1602.40000 -3793.67067 2027.82945 -5821.50012 297.20408 DYNA PROP> 21.16928 -3781.44844 2085.94948 12.22223 3203.23920 DYNA INTERN> 670.25977 952.27463 0.00000 404.47084 276.08535 DYNA EXTERN> -1849.75595 -3737.93420 0.00000 -2536.90056 0.00000 DYNA PRESS> 0.00000 -2135.49280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801200 UPDECI: Nonbond update at step 801220 UPDECI: Nonbond update at step 801240 UPDECI: Nonbond update at step 801260 UPDECI: Nonbond update at step 801280 DYNA> 801300 1602.60000 -3793.66108 2023.67089 -5817.33198 296.59459 DYNA PROP> 21.34294 -3774.47773 2082.32442 19.18335 2684.97659 DYNA INTERN> 665.08102 955.88167 0.00000 396.59789 285.76726 DYNA EXTERN> -1836.27733 -3724.61979 0.00000 -2559.76269 0.00000 DYNA PRESS> 0.00000 -1789.98439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801300 UPDECI: Nonbond update at step 801320 UPDECI: Nonbond update at step 801340 UPDECI: Nonbond update at step 801360 UPDECI: Nonbond update at step 801380 DYNA> 801400 1602.80000 -3794.61907 2022.59265 -5817.21172 296.43656 DYNA PROP> 21.24748 -3774.74751 2080.27967 19.87156 2119.08343 DYNA INTERN> 682.71459 908.74936 0.00000 395.22295 288.92782 DYNA EXTERN> -1831.27094 -3696.43798 0.00000 -2565.11752 0.00000 DYNA PRESS> 0.00000 -1412.72229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 801400 1602.80000 -3794.61907 2022.59265 -5817.21172 296.43656 DYNA PROP> 21.24748 -3774.09799 2080.27967 20.52108 2119.08343 DYNA INTERN> 682.71459 908.74936 0.00000 395.22295 288.92782 DYNA EXTERN> -1831.27094 -3696.43798 0.00000 -2565.11752 0.00000 DYNA PRESS> 0.00000 -1412.72229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801400 UPDECI: Nonbond update at step 801420 UPDECI: Nonbond update at step 801440 UPDECI: Nonbond update at step 801460 UPDECI: Nonbond update at step 801480 DYNA> 801500 1603.00000 -3793.13127 2041.80379 -5834.93506 299.25219 DYNA PROP> 21.39047 -3774.21482 2100.70048 18.91645 2506.71604 DYNA INTERN> 668.15155 920.31214 0.00000 385.21478 299.85137 DYNA EXTERN> -1831.91608 -3714.46616 0.00000 -2562.08266 0.00000 DYNA PRESS> 0.00000 -1671.14402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801500 UPDECI: Nonbond update at step 801520 UPDECI: Nonbond update at step 801540 UPDECI: Nonbond update at step 801560 UPDECI: Nonbond update at step 801580 DYNA> 801600 1603.20000 -3794.20275 2050.86976 -5845.07251 300.58093 DYNA PROP> 21.07527 -3773.26042 2108.50518 20.94233 3064.20450 DYNA INTERN> 664.21299 917.27329 0.00000 389.14940 313.25351 DYNA EXTERN> -1857.17017 -3719.24637 0.00000 -2552.54515 0.00000 DYNA PRESS> 0.00000 -2042.80300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 801600 1603.20000 -3794.20275 2050.86976 -5845.07251 300.58093 DYNA PROP> 21.07527 -3777.53792 2108.50518 16.66483 3064.20450 DYNA INTERN> 664.21299 917.27329 0.00000 389.14940 313.25351 DYNA EXTERN> -1857.17017 -3719.24637 0.00000 -2552.54515 0.00000 DYNA PRESS> 0.00000 -2042.80300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801600 UPDECI: Nonbond update at step 801620 UPDECI: Nonbond update at step 801640 UPDECI: Nonbond update at step 801660 UPDECI: Nonbond update at step 801680 DYNA> 801700 1603.40000 -3792.14008 2022.31579 -5814.45587 296.39598 DYNA PROP> 21.47250 -3773.63450 2082.24491 18.50558 1442.76713 DYNA INTERN> 702.86690 925.69926 0.00000 376.19428 300.70964 DYNA EXTERN> -1827.52607 -3745.19226 0.00000 -2547.20762 0.00000 DYNA PRESS> 0.00000 -961.84475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801700 UPDECI: Nonbond update at step 801720 UPDECI: Nonbond update at step 801740 UPDECI: Nonbond update at step 801760 UPDECI: Nonbond update at step 801780 DYNA> 801800 1603.60000 -3791.26207 2034.45119 -5825.71326 298.17458 DYNA PROP> 21.69662 -3773.01923 2095.11412 18.24284 1619.48608 DYNA INTERN> 700.09460 906.96136 0.00000 374.56876 279.97508 DYNA EXTERN> -1829.54825 -3701.91548 0.00000 -2555.84932 0.00000 DYNA PRESS> 0.00000 -1079.65739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 801800 1603.60000 -3791.26207 2034.45119 -5825.71326 298.17458 DYNA PROP> 21.69662 -3765.98155 2095.11412 25.28052 1619.48608 DYNA INTERN> 700.09460 906.96136 0.00000 374.56876 279.97508 DYNA EXTERN> -1829.54825 -3701.91548 0.00000 -2555.84932 0.00000 DYNA PRESS> 0.00000 -1079.65739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801800 UPDECI: Nonbond update at step 801820 UPDECI: Nonbond update at step 801840 UPDECI: Nonbond update at step 801860 UPDECI: Nonbond update at step 801880 DYNA> 801900 1603.80000 -3792.39104 2036.67834 -5829.06938 298.50099 DYNA PROP> 21.28530 -3772.79523 2095.59097 19.59581 2831.00984 DYNA INTERN> 681.91627 911.59015 0.00000 396.87904 293.98936 DYNA EXTERN> -1827.57610 -3730.49967 0.00000 -2555.36843 0.00000 DYNA PRESS> 0.00000 -1887.33989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 801900 UPDECI: Nonbond update at step 801920 UPDECI: Nonbond update at step 801940 UPDECI: Nonbond update at step 801960 UPDECI: Nonbond update at step 801980 DYNA> 802000 1604.00000 -3792.36140 2019.94408 -5812.30548 296.04838 DYNA PROP> 21.22252 -3772.10055 2077.48953 20.26085 842.23577 DYNA INTERN> 665.15273 906.47277 0.00000 396.47367 295.36229 DYNA EXTERN> -1840.43764 -3681.70999 0.00000 -2553.61931 0.00000 DYNA PRESS> 0.00000 -561.49051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1604.00000 -3793.01121 2030.93118 -5823.94240 297.65868 AVER PROP> 21.31035 -3773.52392 2089.39180 19.48729 2199.52184 AVER INTERN> 675.79120 926.88876 0.00000 391.45710 294.58342 AVER EXTERN> -1834.61055 -3725.47041 0.00000 -2552.58193 0.00000 AVER PRESS> 0.00000 -1466.34789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1604.00000 1.29927 27.03761 27.79095 3.96270 FLUC PROP> 0.23656 0.66372 26.40287 1.25277 673.33731 FLUC INTERN> 18.91542 21.61430 0.00000 14.71750 11.34150 FLUC EXTERN> 19.50007 26.75342 0.00000 10.92875 0.00000 FLUC PRESS> 0.00000 448.89154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.09748857E-03 1.09748857E-03 E AT STEP 0 : -3774.0732 -3774.0732 CORR. COEFFICIENT : 0.47733544 0.47733544 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 802000 1604.00000 -3792.36140 2019.94408 -5812.30548 296.04838 DYNA PROP> 21.22252 -3771.01728 2077.48953 21.34412 842.23577 DYNA INTERN> 665.15273 906.47277 0.00000 396.47367 295.36229 DYNA EXTERN> -1840.43764 -3681.70999 0.00000 -2553.61931 0.00000 DYNA PRESS> 0.00000 -561.49051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802000 UPDECI: Nonbond update at step 802020 UPDECI: Nonbond update at step 802040 UPDECI: Nonbond update at step 802060 UPDECI: Nonbond update at step 802080 DYNA> 802100 1604.20000 -3789.87392 2019.06975 -5808.94367 295.92023 DYNA PROP> 21.37872 -3771.78707 2078.19549 18.08685 2587.01795 DYNA INTERN> 668.91371 938.13135 0.00000 382.75851 316.05490 DYNA EXTERN> -1849.71029 -3716.79997 0.00000 -2548.29188 0.00000 DYNA PRESS> 0.00000 -1724.67864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802100 UPDECI: Nonbond update at step 802120 UPDECI: Nonbond update at step 802140 UPDECI: Nonbond update at step 802160 UPDECI: Nonbond update at step 802180 DYNA> 802200 1604.40000 -3790.17850 1997.14666 -5787.32517 292.70713 DYNA PROP> 21.41674 -3771.76503 2056.26975 18.41348 2712.14291 DYNA INTERN> 700.40594 954.77362 0.00000 361.60489 286.76137 DYNA EXTERN> -1825.86218 -3721.60688 0.00000 -2543.40194 0.00000 DYNA PRESS> 0.00000 -1808.09527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 802200 1604.40000 -3790.17850 1997.14666 -5787.32517 292.70713 DYNA PROP> 21.41674 -3766.77380 2056.26975 23.40470 2712.14291 DYNA INTERN> 700.40594 954.77362 0.00000 361.60489 286.76137 DYNA EXTERN> -1825.86218 -3721.60688 0.00000 -2543.40194 0.00000 DYNA PRESS> 0.00000 -1808.09527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802200 UPDECI: Nonbond update at step 802220 UPDECI: Nonbond update at step 802240 UPDECI: Nonbond update at step 802260 UPDECI: Nonbond update at step 802280 DYNA> 802300 1604.60000 -3790.88693 2050.32977 -5841.21670 300.50178 DYNA PROP> 21.28788 -3772.02696 2108.50159 18.85997 3310.04848 DYNA INTERN> 693.89142 918.53676 0.00000 384.85580 311.69885 DYNA EXTERN> -1894.70661 -3710.62955 0.00000 -2544.86337 0.00000 DYNA PRESS> 0.00000 -2206.69899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802300 UPDECI: Nonbond update at step 802320 UPDECI: Nonbond update at step 802340 UPDECI: Nonbond update at step 802360 UPDECI: Nonbond update at step 802380 DYNA> 802400 1604.80000 -3789.79520 2013.92767 -5803.72287 295.16660 DYNA PROP> 21.48362 -3771.21292 2072.33845 18.58228 199.18033 DYNA INTERN> 693.02165 913.99175 0.00000 383.12140 318.00125 DYNA EXTERN> -1865.35273 -3720.05913 0.00000 -2526.44706 0.00000 DYNA PRESS> 0.00000 -132.78689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 802400 1604.80000 -3789.79520 2013.92767 -5803.72287 295.16660 DYNA PROP> 21.48362 -3766.66211 2072.33845 23.13309 199.18033 DYNA INTERN> 693.02165 913.99175 0.00000 383.12140 318.00125 DYNA EXTERN> -1865.35273 -3720.05913 0.00000 -2526.44706 0.00000 DYNA PRESS> 0.00000 -132.78689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802400 UPDECI: Nonbond update at step 802420 UPDECI: Nonbond update at step 802440 UPDECI: Nonbond update at step 802460 UPDECI: Nonbond update at step 802480 DYNA> 802500 1605.00000 -3789.86019 2061.24271 -5851.10289 302.10121 DYNA PROP> 21.18479 -3770.46769 2118.83103 19.39250 3234.41224 DYNA INTERN> 675.42183 934.17912 0.00000 389.21985 302.88945 DYNA EXTERN> -1881.93815 -3744.99980 0.00000 -2525.87520 0.00000 DYNA PRESS> 0.00000 -2156.27483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802500 UPDECI: Nonbond update at step 802520 UPDECI: Nonbond update at step 802540 UPDECI: Nonbond update at step 802560 UPDECI: Nonbond update at step 802580 DYNA> 802600 1605.20000 -3790.86453 2057.10361 -5847.96814 301.49458 DYNA PROP> 20.91497 -3771.01823 2113.71834 19.84631 2016.04607 DYNA INTERN> 651.02280 926.34167 0.00000 376.70105 296.05873 DYNA EXTERN> -1846.16896 -3714.57387 0.00000 -2537.34956 0.00000 DYNA PRESS> 0.00000 -1344.03071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 802600 1605.20000 -3790.86453 2057.10361 -5847.96814 301.49458 DYNA PROP> 20.91497 -3774.22696 2113.71834 16.63758 2016.04607 DYNA INTERN> 651.02280 926.34167 0.00000 376.70105 296.05873 DYNA EXTERN> -1846.16896 -3714.57387 0.00000 -2537.34956 0.00000 DYNA PRESS> 0.00000 -1344.03071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802600 UPDECI: Nonbond update at step 802620 UPDECI: Nonbond update at step 802640 UPDECI: Nonbond update at step 802660 UPDECI: Nonbond update at step 802680 DYNA> 802700 1605.40000 -3788.90888 1989.71402 -5778.62290 291.61778 DYNA PROP> 21.34944 -3770.88103 2047.89562 18.02785 1257.54044 DYNA INTERN> 667.30275 951.31148 0.00000 392.23925 284.02337 DYNA EXTERN> -1813.13421 -3717.92718 0.00000 -2542.43836 0.00000 DYNA PRESS> 0.00000 -838.36030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802700 UPDECI: Nonbond update at step 802720 UPDECI: Nonbond update at step 802740 UPDECI: Nonbond update at step 802760 UPDECI: Nonbond update at step 802780 DYNA> 802800 1605.60000 -3790.86686 2063.03143 -5853.89829 302.36337 DYNA PROP> 20.87726 -3770.83005 2118.81825 20.03681 1730.97596 DYNA INTERN> 633.22397 925.19023 0.00000 378.83276 306.52135 DYNA EXTERN> -1839.48913 -3706.62146 0.00000 -2551.55601 0.00000 DYNA PRESS> 0.00000 -1153.98397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 802800 1605.60000 -3790.86686 2063.03143 -5853.89829 302.36337 DYNA PROP> 20.87726 -3770.91944 2118.81825 19.94742 1730.97596 DYNA INTERN> 633.22397 925.19023 0.00000 378.83276 306.52135 DYNA EXTERN> -1839.48913 -3706.62146 0.00000 -2551.55601 0.00000 DYNA PRESS> 0.00000 -1153.98397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802800 UPDECI: Nonbond update at step 802820 UPDECI: Nonbond update at step 802840 UPDECI: Nonbond update at step 802860 UPDECI: Nonbond update at step 802880 DYNA> 802900 1605.80000 -3789.44061 2037.46426 -5826.90487 298.61618 DYNA PROP> 21.26806 -3771.20700 2095.24376 18.23361 2598.69592 DYNA INTERN> 662.57310 956.71901 0.00000 369.75216 300.90556 DYNA EXTERN> -1850.16353 -3710.63809 0.00000 -2556.05308 0.00000 DYNA PRESS> 0.00000 -1732.46395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 802900 UPDECI: Nonbond update at step 802920 UPDECI: Nonbond update at step 802940 UPDECI: Nonbond update at step 802960 UPDECI: Nonbond update at step 802980 DYNA> 803000 1606.00000 -3789.89785 2025.20354 -5815.10139 296.81922 DYNA PROP> 21.13506 -3771.33970 2082.63185 18.55816 4427.26862 DYNA INTERN> 683.26061 938.92035 0.00000 372.04933 297.68140 DYNA EXTERN> -1842.19450 -3709.45828 0.00000 -2555.36030 0.00000 DYNA PRESS> 0.00000 -2951.51242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1606.00000 -3790.45832 2036.36187 -5826.82020 298.45461 AVER PROP> 21.11376 -3771.27658 2093.91405 19.18174 2065.76771 AVER INTERN> 665.23895 928.47323 0.00000 385.69350 298.47442 AVER EXTERN> -1848.95328 -3713.94481 0.00000 -2541.80222 0.00000 AVER PRESS> 0.00000 -1377.17848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1606.00000 1.14653 27.13362 27.71924 3.97678 FLUC PROP> 0.22415 0.46654 26.49992 1.09014 709.26538 FLUC INTERN> 18.88457 21.49667 0.00000 11.99711 12.03638 FLUC EXTERN> 19.84542 17.61395 0.00000 10.93497 0.00000 FLUC PRESS> 0.00000 472.84359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.01828404E-03 1.01828404E-03 E AT STEP 0 : -3771.7862 -3771.7862 CORR. COEFFICIENT : 0.63006847 0.63006847 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 803000 1606.00000 -3789.89785 2025.20354 -5815.10139 296.81922 DYNA PROP> 21.13506 -3773.19928 2082.63185 16.69857 4427.26862 DYNA INTERN> 683.26061 938.92035 0.00000 372.04933 297.68140 DYNA EXTERN> -1842.19450 -3709.45828 0.00000 -2555.36030 0.00000 DYNA PRESS> 0.00000 -2951.51242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803000 UPDECI: Nonbond update at step 803020 UPDECI: Nonbond update at step 803040 UPDECI: Nonbond update at step 803060 UPDECI: Nonbond update at step 803080 DYNA> 803100 1606.20000 -3789.57029 2057.00742 -5846.57771 301.48048 DYNA PROP> 21.11390 -3770.44109 2113.94588 19.12920 1740.03052 DYNA INTERN> 666.49882 926.42649 0.00000 371.29518 308.30493 DYNA EXTERN> -1819.90152 -3757.73030 0.00000 -2541.47132 0.00000 DYNA PRESS> 0.00000 -1160.02034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803100 UPDECI: Nonbond update at step 803120 UPDECI: Nonbond update at step 803140 UPDECI: Nonbond update at step 803160 UPDECI: Nonbond update at step 803180 DYNA> 803200 1606.40000 -3788.92306 2023.15377 -5812.07683 296.51880 DYNA PROP> 21.10015 -3770.11361 2080.13814 18.80945 1409.16684 DYNA INTERN> 679.10585 894.46184 0.00000 361.08213 308.21343 DYNA EXTERN> -1788.75618 -3729.73633 0.00000 -2536.44757 0.00000 DYNA PRESS> 0.00000 -939.44456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 803200 1606.40000 -3788.92306 2023.15377 -5812.07683 296.51880 DYNA PROP> 21.10015 -3772.10965 2080.13814 16.81341 1409.16684 DYNA INTERN> 679.10585 894.46184 0.00000 361.08213 308.21343 DYNA EXTERN> -1788.75618 -3729.73633 0.00000 -2536.44757 0.00000 DYNA PRESS> 0.00000 -939.44456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803200 UPDECI: Nonbond update at step 803220 UPDECI: Nonbond update at step 803240 UPDECI: Nonbond update at step 803260 UPDECI: Nonbond update at step 803280 DYNA> 803300 1606.60000 -3788.59536 2018.44124 -5807.03660 295.82812 DYNA PROP> 21.23982 -3769.53498 2075.79535 19.06038 2316.25224 DYNA INTERN> 674.58729 943.31717 0.00000 386.19215 295.73874 DYNA EXTERN> -1837.57110 -3724.91106 0.00000 -2544.38978 0.00000 DYNA PRESS> 0.00000 -1544.16816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803300 UPDECI: Nonbond update at step 803320 UPDECI: Nonbond update at step 803340 UPDECI: Nonbond update at step 803360 UPDECI: Nonbond update at step 803380 DYNA> 803400 1606.80000 -3789.73234 2049.34172 -5839.07406 300.35697 DYNA PROP> 20.79329 -3769.36776 2105.29932 20.36458 1243.66929 DYNA INTERN> 628.66372 948.28059 0.00000 384.90279 298.81433 DYNA EXTERN> -1857.57898 -3713.37128 0.00000 -2528.78523 0.00000 DYNA PRESS> 0.00000 -829.11286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 803400 1606.80000 -3789.73234 2049.34172 -5839.07406 300.35697 DYNA PROP> 20.79329 -3780.28930 2105.29932 9.44304 1243.66929 DYNA INTERN> 628.66372 948.28059 0.00000 384.90279 298.81433 DYNA EXTERN> -1857.57898 -3713.37128 0.00000 -2528.78523 0.00000 DYNA PRESS> 0.00000 -829.11286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803400 UPDECI: Nonbond update at step 803420 UPDECI: Nonbond update at step 803440 UPDECI: Nonbond update at step 803460 UPDECI: Nonbond update at step 803480 DYNA> 803500 1607.00000 -3787.65616 2070.97194 -5858.62810 303.52716 DYNA PROP> 20.97987 -3768.96211 2128.32908 18.69405 1814.00746 DYNA INTERN> 638.88831 957.77316 0.00000 378.68988 287.53020 DYNA EXTERN> -1896.64788 -3696.58895 0.00000 -2528.27282 0.00000 DYNA PRESS> 0.00000 -1209.33831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803500 UPDECI: Nonbond update at step 803520 UPDECI: Nonbond update at step 803540 UPDECI: Nonbond update at step 803560 UPDECI: Nonbond update at step 803580 DYNA> 803600 1607.20000 -3788.69221 2070.07138 -5858.76359 303.39517 DYNA PROP> 20.96167 -3769.07763 2126.80042 19.61458 3775.18971 DYNA INTERN> 682.78755 900.07019 0.00000 387.53250 288.65283 DYNA EXTERN> -1865.74799 -3724.29302 0.00000 -2527.76566 0.00000 DYNA PRESS> 0.00000 -2516.79314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 803600 1607.20000 -3788.69221 2070.07138 -5858.76359 303.39517 DYNA PROP> 20.96167 -3763.84511 2126.80042 24.84710 3775.18971 DYNA INTERN> 682.78755 900.07019 0.00000 387.53250 288.65283 DYNA EXTERN> -1865.74799 -3724.29302 0.00000 -2527.76566 0.00000 DYNA PRESS> 0.00000 -2516.79314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803600 UPDECI: Nonbond update at step 803620 UPDECI: Nonbond update at step 803640 UPDECI: Nonbond update at step 803660 UPDECI: Nonbond update at step 803680 DYNA> 803700 1607.40000 -3788.66576 2004.62573 -5793.29150 293.80328 DYNA PROP> 20.88731 -3768.90573 2060.54061 19.76003 2981.59433 DYNA INTERN> 665.72970 931.67868 0.00000 410.69297 286.65113 DYNA EXTERN> -1847.38448 -3720.13563 0.00000 -2520.52387 0.00000 DYNA PRESS> 0.00000 -1987.72955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803700 UPDECI: Nonbond update at step 803720 UPDECI: Nonbond update at step 803740 UPDECI: Nonbond update at step 803760 UPDECI: Nonbond update at step 803780 DYNA> 803800 1607.60000 -3787.97401 2033.94882 -5821.92283 298.10095 DYNA PROP> 20.92323 -3768.05623 2090.26467 19.91778 2493.87173 DYNA INTERN> 665.41538 931.23935 0.00000 387.46341 301.80921 DYNA EXTERN> -1861.02556 -3722.99544 0.00000 -2523.82918 0.00000 DYNA PRESS> 0.00000 -1662.58115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 803800 1607.60000 -3787.97401 2033.94882 -5821.92283 298.10095 DYNA PROP> 20.92323 -3763.45668 2090.26467 24.51732 2493.87173 DYNA INTERN> 665.41538 931.23935 0.00000 387.46341 301.80921 DYNA EXTERN> -1861.02556 -3722.99544 0.00000 -2523.82918 0.00000 DYNA PRESS> 0.00000 -1662.58115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803800 UPDECI: Nonbond update at step 803820 UPDECI: Nonbond update at step 803840 UPDECI: Nonbond update at step 803860 UPDECI: Nonbond update at step 803880 DYNA> 803900 1607.80000 -3788.38271 2077.85212 -5866.23483 304.53553 DYNA PROP> 20.63364 -3766.75819 2132.35254 21.62452 2753.74307 DYNA INTERN> 659.67767 926.25411 0.00000 392.08109 297.89942 DYNA EXTERN> -1887.07023 -3752.12436 0.00000 -2502.95253 0.00000 DYNA PRESS> 0.00000 -1835.82871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 803900 UPDECI: Nonbond update at step 803920 UPDECI: Nonbond update at step 803940 UPDECI: Nonbond update at step 803960 UPDECI: Nonbond update at step 803980 DYNA> 804000 1608.00000 -3786.46879 2039.95807 -5826.42686 298.98168 DYNA PROP> 21.15866 -3767.70662 2097.72398 18.76217 1402.95993 DYNA INTERN> 662.22407 961.77248 0.00000 389.80155 293.15616 DYNA EXTERN> -1886.84731 -3752.01210 0.00000 -2494.52171 0.00000 DYNA PRESS> 0.00000 -935.30662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1608.00000 -3788.10396 2044.43658 -5832.54054 299.63806 AVER PROP> 21.03696 -3769.08607 2101.49586 19.01789 2090.81046 AVER INTERN> 657.36159 939.46663 0.00000 388.42879 295.97271 AVER EXTERN> -1858.08094 -3728.15416 0.00000 -2527.53516 0.00000 AVER PRESS> 0.00000 -1393.87364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1608.00000 1.40706 23.60553 24.33674 3.45969 FLUC PROP> 0.21098 1.02362 23.01594 1.07444 866.64775 FLUC INTERN> 18.05256 18.41722 0.00000 15.18724 11.08163 FLUC EXTERN> 25.67613 18.48453 0.00000 15.25349 0.00000 FLUC PRESS> 0.00000 577.76517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.33265439E-03 3.33265439E-03 E AT STEP 0 : -3770.7541 -3770.7541 CORR. COEFFICIENT : 0.93985309 0.93985309 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 804000 1608.00000 -3786.46879 2039.95807 -5826.42686 298.98168 DYNA PROP> 21.15866 -3771.49538 2097.72398 14.97341 1402.95993 DYNA INTERN> 662.22407 961.77248 0.00000 389.80155 293.15616 DYNA EXTERN> -1886.84731 -3752.01210 0.00000 -2494.52171 0.00000 DYNA PRESS> 0.00000 -935.30662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804000 UPDECI: Nonbond update at step 804020 UPDECI: Nonbond update at step 804040 UPDECI: Nonbond update at step 804060 UPDECI: Nonbond update at step 804080 DYNA> 804100 1608.20000 -3789.27019 2082.22192 -5871.49211 305.17598 DYNA PROP> 20.65762 -3768.55826 2138.20524 20.71193 1744.91133 DYNA INTERN> 646.18175 937.89704 0.00000 379.91032 290.70001 DYNA EXTERN> -1875.13526 -3736.69113 0.00000 -2514.35485 0.00000 DYNA PRESS> 0.00000 -1163.27422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804100 UPDECI: Nonbond update at step 804120 UPDECI: Nonbond update at step 804140 UPDECI: Nonbond update at step 804160 UPDECI: Nonbond update at step 804180 DYNA> 804200 1608.40000 -3791.31872 2093.70188 -5885.02060 306.85851 DYNA PROP> 20.73495 -3769.21020 2148.36031 22.10852 1872.18969 DYNA INTERN> 651.32002 886.73602 0.00000 370.54497 283.95375 DYNA EXTERN> -1829.36632 -3715.67971 0.00000 -2532.52932 0.00000 DYNA PRESS> 0.00000 -1248.12646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 804200 1608.40000 -3791.31872 2093.70188 -5885.02060 306.85851 DYNA PROP> 20.73495 -3768.97822 2148.36031 22.34050 1872.18969 DYNA INTERN> 651.32002 886.73602 0.00000 370.54497 283.95375 DYNA EXTERN> -1829.36632 -3715.67971 0.00000 -2532.52932 0.00000 DYNA PRESS> 0.00000 -1248.12646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804200 UPDECI: Nonbond update at step 804220 UPDECI: Nonbond update at step 804240 UPDECI: Nonbond update at step 804260 UPDECI: Nonbond update at step 804280 DYNA> 804300 1608.60000 -3790.48174 2072.86600 -5863.34774 303.80475 DYNA PROP> 20.70199 -3770.11664 2128.49343 20.36510 1387.89380 DYNA INTERN> 628.70271 944.01220 0.00000 402.98566 302.00302 DYNA EXTERN> -1850.80450 -3763.63757 0.00000 -2526.60926 0.00000 DYNA PRESS> 0.00000 -925.26253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804300 UPDECI: Nonbond update at step 804320 UPDECI: Nonbond update at step 804340 UPDECI: Nonbond update at step 804360 UPDECI: Nonbond update at step 804380 DYNA> 804400 1608.80000 -3787.94314 2038.73845 -5826.68159 298.80293 DYNA PROP> 21.02323 -3769.62789 2096.03010 18.31524 2762.31110 DYNA INTERN> 644.41749 950.77194 0.00000 390.24757 310.68671 DYNA EXTERN> -1859.33259 -3738.34030 0.00000 -2525.13242 0.00000 DYNA PRESS> 0.00000 -1841.54073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 804400 1608.80000 -3787.94314 2038.73845 -5826.68159 298.80293 DYNA PROP> 21.02323 -3770.17054 2096.03010 17.77259 2762.31110 DYNA INTERN> 644.41749 950.77194 0.00000 390.24757 310.68671 DYNA EXTERN> -1859.33259 -3738.34030 0.00000 -2525.13242 0.00000 DYNA PRESS> 0.00000 -1841.54073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804400 UPDECI: Nonbond update at step 804420 UPDECI: Nonbond update at step 804440 UPDECI: Nonbond update at step 804460 UPDECI: Nonbond update at step 804480 DYNA> 804500 1609.00000 -3788.72400 2031.76941 -5820.49341 297.78153 DYNA PROP> 21.00127 -3769.96688 2088.32160 18.75711 2934.70102 DYNA INTERN> 677.03570 923.28692 0.00000 375.48403 302.54341 DYNA EXTERN> -1845.92380 -3712.78351 0.00000 -2540.13616 0.00000 DYNA PRESS> 0.00000 -1956.46735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804500 UPDECI: Nonbond update at step 804520 UPDECI: Nonbond update at step 804540 UPDECI: Nonbond update at step 804560 UPDECI: Nonbond update at step 804580 DYNA> 804600 1609.20000 -3787.09081 2052.46216 -5839.55297 300.81431 DYNA PROP> 21.13760 -3769.87741 2109.86024 17.21341 2436.71524 DYNA INTERN> 658.23327 922.35096 0.00000 380.72482 287.41152 DYNA EXTERN> -1819.77669 -3706.74870 0.00000 -2561.74815 0.00000 DYNA PRESS> 0.00000 -1624.47683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 804600 1609.20000 -3787.09081 2052.46216 -5839.55297 300.81431 DYNA PROP> 21.13760 -3774.59332 2109.86024 12.49749 2436.71524 DYNA INTERN> 658.23327 922.35096 0.00000 380.72482 287.41152 DYNA EXTERN> -1819.77669 -3706.74870 0.00000 -2561.74815 0.00000 DYNA PRESS> 0.00000 -1624.47683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804600 UPDECI: Nonbond update at step 804620 UPDECI: Nonbond update at step 804640 UPDECI: Nonbond update at step 804660 UPDECI: Nonbond update at step 804680 DYNA> 804700 1609.40000 -3787.99431 2032.68148 -5820.67580 297.91520 DYNA PROP> 20.50278 -3768.08831 2087.43050 19.90600 1343.97258 DYNA INTERN> 637.49352 946.98842 0.00000 384.33893 326.75683 DYNA EXTERN> -1844.17277 -3727.11820 0.00000 -2544.96253 0.00000 DYNA PRESS> 0.00000 -895.98172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804700 UPDECI: Nonbond update at step 804720 UPDECI: Nonbond update at step 804740 UPDECI: Nonbond update at step 804760 UPDECI: Nonbond update at step 804780 DYNA> 804800 1609.60000 -3787.13853 2055.03546 -5842.17400 301.19146 DYNA PROP> 20.83859 -3767.90832 2111.06795 19.23022 1788.00114 DYNA INTERN> 640.74634 919.91513 0.00000 403.28816 298.96952 DYNA EXTERN> -1839.90065 -3727.26613 0.00000 -2537.92636 0.00000 DYNA PRESS> 0.00000 -1192.00076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 804800 1609.60000 -3787.13853 2055.03546 -5842.17400 301.19146 DYNA PROP> 20.83859 -3765.83820 2111.06795 21.30033 1788.00114 DYNA INTERN> 640.74634 919.91513 0.00000 403.28816 298.96952 DYNA EXTERN> -1839.90065 -3727.26613 0.00000 -2537.92636 0.00000 DYNA PRESS> 0.00000 -1192.00076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804800 UPDECI: Nonbond update at step 804820 UPDECI: Nonbond update at step 804840 UPDECI: Nonbond update at step 804860 UPDECI: Nonbond update at step 804880 DYNA> 804900 1609.80000 -3786.92149 2034.31162 -5821.23311 298.15412 DYNA PROP> 21.08263 -3768.57151 2090.61320 18.34999 1904.43116 DYNA INTERN> 653.98952 934.01685 0.00000 381.23907 318.64101 DYNA EXTERN> -1854.28615 -3719.67928 0.00000 -2535.15412 0.00000 DYNA PRESS> 0.00000 -1269.62078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 804900 UPDECI: Nonbond update at step 804920 UPDECI: Nonbond update at step 804940 UPDECI: Nonbond update at step 804960 UPDECI: Nonbond update at step 804980 DYNA> 805000 1610.00000 -3785.90700 1994.47031 -5780.37731 292.31487 DYNA PROP> 21.17244 -3769.09044 2052.35634 16.81656 1296.49363 DYNA INTERN> 645.31897 951.00294 0.00000 400.42982 312.74448 DYNA EXTERN> -1814.24611 -3746.55888 0.00000 -2529.06853 0.00000 DYNA PRESS> 0.00000 -864.32908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1610.00000 -3787.88106 2040.98152 -5828.86258 299.13168 AVER PROP> 20.93619 -3768.98224 2097.67364 18.89882 2087.23484 AVER INTERN> 653.63534 942.99581 0.00000 389.03243 296.65511 AVER EXTERN> -1853.18472 -3723.61750 0.00000 -2534.37904 0.00000 AVER PRESS> 0.00000 -1391.48989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1610.00000 1.36631 25.61862 26.38482 3.75473 FLUC PROP> 0.25082 0.72520 25.01193 1.26791 717.10086 FLUC INTERN> 18.27893 20.80044 0.00000 12.23522 11.75570 FLUC EXTERN> 20.17794 22.66501 0.00000 16.58382 0.00000 FLUC PRESS> 0.00000 478.06724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.35430868E-04 2.35430868E-04 E AT STEP 0 : -3769.1001 -3769.1001 CORR. COEFFICIENT : 9.37158000E-02 9.37158000E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 805000 1610.00000 -3785.90700 1994.47031 -5780.37731 292.31487 DYNA PROP> 21.17244 -3765.88116 2052.35634 20.02584 1296.49363 DYNA INTERN> 645.31897 951.00294 0.00000 400.42982 312.74448 DYNA EXTERN> -1814.24611 -3746.55888 0.00000 -2529.06853 0.00000 DYNA PRESS> 0.00000 -864.32908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805000 UPDECI: Nonbond update at step 805020 UPDECI: Nonbond update at step 805040 UPDECI: Nonbond update at step 805060 UPDECI: Nonbond update at step 805080 DYNA> 805100 1610.20000 -3788.08365 2062.11007 -5850.19371 302.22834 DYNA PROP> 20.62912 -3768.60332 2118.02902 19.48033 239.31730 DYNA INTERN> 617.77010 949.30549 0.00000 378.44768 280.53166 DYNA EXTERN> -1819.05254 -3718.26645 0.00000 -2538.92966 0.00000 DYNA PRESS> 0.00000 -159.54487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805100 UPDECI: Nonbond update at step 805120 UPDECI: Nonbond update at step 805140 UPDECI: Nonbond update at step 805160 UPDECI: Nonbond update at step 805180 DYNA> 805200 1610.40000 -3787.71364 2028.99463 -5816.70827 297.37485 DYNA PROP> 20.82738 -3768.93298 2085.30618 18.78065 3553.94234 DYNA INTERN> 659.53181 930.62046 0.00000 402.67398 305.47244 DYNA EXTERN> -1855.80099 -3701.25808 0.00000 -2557.94788 0.00000 DYNA PRESS> 0.00000 -2369.29489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 805200 1610.40000 -3787.71364 2028.99463 -5816.70827 297.37485 DYNA PROP> 20.82738 -3773.60458 2085.30618 14.10906 3553.94234 DYNA INTERN> 659.53181 930.62046 0.00000 402.67398 305.47244 DYNA EXTERN> -1855.80099 -3701.25808 0.00000 -2557.94788 0.00000 DYNA PRESS> 0.00000 -2369.29489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805200 UPDECI: Nonbond update at step 805220 UPDECI: Nonbond update at step 805240 UPDECI: Nonbond update at step 805260 UPDECI: Nonbond update at step 805280 DYNA> 805300 1610.60000 -3787.95804 2021.66966 -5809.62770 296.30128 DYNA PROP> 20.83831 -3768.69415 2078.00421 19.26390 2914.06314 DYNA INTERN> 670.11564 948.79101 0.00000 382.08984 307.41133 DYNA EXTERN> -1823.07506 -3744.65373 0.00000 -2550.30672 0.00000 DYNA PRESS> 0.00000 -1942.70876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805300 UPDECI: Nonbond update at step 805320 UPDECI: Nonbond update at step 805340 UPDECI: Nonbond update at step 805360 UPDECI: Nonbond update at step 805380 DYNA> 805400 1610.80000 -3786.97883 2046.35885 -5833.33768 299.91980 DYNA PROP> 21.04186 -3768.45390 2103.63678 18.52494 3094.53558 DYNA INTERN> 649.65827 925.84859 0.00000 399.61106 314.52218 DYNA EXTERN> -1844.78400 -3730.08562 0.00000 -2548.10817 0.00000 DYNA PRESS> 0.00000 -2063.02372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 805400 1610.80000 -3786.97883 2046.35885 -5833.33768 299.91980 DYNA PROP> 21.04186 -3772.90516 2103.63678 14.07367 3094.53558 DYNA INTERN> 649.65827 925.84859 0.00000 399.61106 314.52218 DYNA EXTERN> -1844.78400 -3730.08562 0.00000 -2548.10817 0.00000 DYNA PRESS> 0.00000 -2063.02372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805400 UPDECI: Nonbond update at step 805420 UPDECI: Nonbond update at step 805440 UPDECI: Nonbond update at step 805460 UPDECI: Nonbond update at step 805480 DYNA> 805500 1611.00000 -3786.04550 2032.02948 -5818.07498 297.81964 DYNA PROP> 20.93619 -3767.16429 2088.47674 18.88121 1522.39497 DYNA INTERN> 672.67792 909.28220 0.00000 388.37175 300.13672 DYNA EXTERN> -1837.77332 -3708.50489 0.00000 -2542.26536 0.00000 DYNA PRESS> 0.00000 -1014.92998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805500 UPDECI: Nonbond update at step 805520 UPDECI: Nonbond update at step 805540 UPDECI: Nonbond update at step 805560 UPDECI: Nonbond update at step 805580 DYNA> 805600 1611.20000 -3784.94402 2035.03391 -5819.97793 298.25998 DYNA PROP> 20.95657 -3766.60227 2091.88253 18.34175 2539.65640 DYNA INTERN> 654.82261 922.39794 0.00000 409.14219 311.64882 DYNA EXTERN> -1889.02917 -3691.87714 0.00000 -2537.08319 0.00000 DYNA PRESS> 0.00000 -1693.10426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 805600 1611.20000 -3784.94402 2035.03391 -5819.97793 298.25998 DYNA PROP> 20.95657 -3758.89938 2091.88253 26.04464 2539.65640 DYNA INTERN> 654.82261 922.39794 0.00000 409.14219 311.64882 DYNA EXTERN> -1889.02917 -3691.87714 0.00000 -2537.08319 0.00000 DYNA PRESS> 0.00000 -1693.10426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805600 UPDECI: Nonbond update at step 805620 UPDECI: Nonbond update at step 805640 UPDECI: Nonbond update at step 805660 UPDECI: Nonbond update at step 805680 DYNA> 805700 1611.40000 -3784.41348 1986.33024 -5770.74373 291.12184 DYNA PROP> 21.11360 -3766.79439 2044.34178 17.61909 3119.00659 DYNA INTERN> 670.93172 951.20578 0.00000 375.35000 304.06333 DYNA EXTERN> -1850.78703 -3687.84657 0.00000 -2533.66097 0.00000 DYNA PRESS> 0.00000 -2079.33773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805700 UPDECI: Nonbond update at step 805720 UPDECI: Nonbond update at step 805740 UPDECI: Nonbond update at step 805760 UPDECI: Nonbond update at step 805780 DYNA> 805800 1611.60000 -3785.31141 2031.40293 -5816.71434 297.72782 DYNA PROP> 20.95674 -3766.39094 2087.91710 18.92047 1310.02199 DYNA INTERN> 653.97430 955.93006 0.00000 378.47571 302.06537 DYNA EXTERN> -1875.58753 -3700.14634 0.00000 -2531.42592 0.00000 DYNA PRESS> 0.00000 -873.34799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 805800 1611.60000 -3785.31141 2031.40293 -5816.71434 297.72782 DYNA PROP> 20.95674 -3764.00750 2087.91710 21.30392 1310.02199 DYNA INTERN> 653.97430 955.93006 0.00000 378.47571 302.06537 DYNA EXTERN> -1875.58753 -3700.14634 0.00000 -2531.42592 0.00000 DYNA PRESS> 0.00000 -873.34799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805800 UPDECI: Nonbond update at step 805820 UPDECI: Nonbond update at step 805840 UPDECI: Nonbond update at step 805860 UPDECI: Nonbond update at step 805880 DYNA> 805900 1611.80000 -3785.83441 2070.55385 -5856.38826 303.46588 DYNA PROP> 20.63679 -3765.83178 2125.65467 20.00263 2668.50734 DYNA INTERN> 654.82451 929.59459 0.00000 344.88345 306.99153 DYNA EXTERN> -1882.62142 -3668.11765 0.00000 -2541.94327 0.00000 DYNA PRESS> 0.00000 -1779.00489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 805900 UPDECI: Nonbond update at step 805920 UPDECI: Nonbond update at step 805940 UPDECI: Nonbond update at step 805960 UPDECI: Nonbond update at step 805980 DYNA> 806000 1612.00000 -3782.81304 2010.96517 -5793.77821 294.73240 DYNA PROP> 21.36632 -3766.60496 2070.35794 16.20809 2418.62500 DYNA INTERN> 642.86231 956.44625 0.00000 398.48838 285.62719 DYNA EXTERN> -1847.49972 -3698.91781 0.00000 -2530.78482 0.00000 DYNA PRESS> 0.00000 -1612.41667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1612.00000 -3786.34893 2036.93660 -5823.28552 298.53884 AVER PROP> 20.92873 -3767.48335 2093.53441 18.86558 2134.75641 AVER INTERN> 655.53236 941.39006 0.00000 384.74597 299.45592 AVER EXTERN> -1851.48725 -3711.13295 0.00000 -2541.78963 0.00000 AVER PRESS> 0.00000 -1423.17094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1612.00000 1.47344 22.40409 23.08585 3.28360 FLUC PROP> 0.19817 1.13027 21.85034 1.00398 797.66404 FLUC INTERN> 16.92664 20.41307 0.00000 14.20662 12.84650 FLUC EXTERN> 20.11737 22.70323 0.00000 9.53774 0.00000 FLUC PRESS> 0.00000 531.77602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.63439985E-03 3.63439985E-03 E AT STEP 0 : -3769.3024 -3769.3024 CORR. COEFFICIENT : 0.92823888 0.92823888 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 806000 1612.00000 -3782.81304 2010.96517 -5793.77821 294.73240 DYNA PROP> 21.36632 -3758.76073 2070.35794 24.05232 2418.62500 DYNA INTERN> 642.86231 956.44625 0.00000 398.48838 285.62719 DYNA EXTERN> -1847.49972 -3698.91781 0.00000 -2530.78482 0.00000 DYNA PRESS> 0.00000 -1612.41667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806000 UPDECI: Nonbond update at step 806020 UPDECI: Nonbond update at step 806040 UPDECI: Nonbond update at step 806060 UPDECI: Nonbond update at step 806080 DYNA> 806100 1612.20000 -3786.25701 2067.50901 -5853.76602 303.01962 DYNA PROP> 20.61376 -3765.13067 2122.10499 21.12634 1547.72572 DYNA INTERN> 656.87756 873.85301 0.00000 396.46468 296.16826 DYNA EXTERN> -1836.16882 -3720.80674 0.00000 -2520.15397 0.00000 DYNA PRESS> 0.00000 -1031.81715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806100 UPDECI: Nonbond update at step 806120 UPDECI: Nonbond update at step 806140 UPDECI: Nonbond update at step 806160 UPDECI: Nonbond update at step 806180 DYNA> 806200 1612.40000 -3784.23210 2000.45516 -5784.68726 293.19203 DYNA PROP> 21.32777 -3765.73071 2058.23089 18.50139 1205.33670 DYNA INTERN> 648.07419 982.16374 0.00000 371.43069 302.48435 DYNA EXTERN> -1843.92461 -3732.16194 0.00000 -2512.75367 0.00000 DYNA PRESS> 0.00000 -803.55780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 806200 1612.40000 -3784.23210 2000.45516 -5784.68726 293.19203 DYNA PROP> 21.32777 -3767.74616 2058.23089 16.48594 1205.33670 DYNA INTERN> 648.07419 982.16374 0.00000 371.43069 302.48435 DYNA EXTERN> -1843.92461 -3732.16194 0.00000 -2512.75367 0.00000 DYNA PRESS> 0.00000 -803.55780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806200 UPDECI: Nonbond update at step 806220 UPDECI: Nonbond update at step 806240 UPDECI: Nonbond update at step 806260 UPDECI: Nonbond update at step 806280 DYNA> 806300 1612.60000 -3785.14309 2047.79671 -5832.93980 300.13053 DYNA PROP> 20.99159 -3766.07918 2105.00356 19.06390 2629.76982 DYNA INTERN> 657.98115 953.67729 0.00000 373.07023 305.45611 DYNA EXTERN> -1862.42324 -3738.08113 0.00000 -2522.62021 0.00000 DYNA PRESS> 0.00000 -1753.17988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806300 UPDECI: Nonbond update at step 806320 UPDECI: Nonbond update at step 806340 UPDECI: Nonbond update at step 806360 UPDECI: Nonbond update at step 806380 DYNA> 806400 1612.80000 -3782.76058 1998.55340 -5781.31398 292.91330 DYNA PROP> 21.30813 -3765.29875 2057.17086 17.46183 1111.91893 DYNA INTERN> 652.67392 960.13300 0.00000 378.78840 290.49839 DYNA EXTERN> -1839.79686 -3713.45869 0.00000 -2510.15214 0.00000 DYNA PRESS> 0.00000 -741.27929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 806400 1612.80000 -3782.76058 1998.55340 -5781.31398 292.91330 DYNA PROP> 21.30813 -3765.20612 2057.17086 17.55446 1111.91893 DYNA INTERN> 652.67392 960.13300 0.00000 378.78840 290.49839 DYNA EXTERN> -1839.79686 -3713.45869 0.00000 -2510.15214 0.00000 DYNA PRESS> 0.00000 -741.27929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806400 UPDECI: Nonbond update at step 806420 UPDECI: Nonbond update at step 806440 UPDECI: Nonbond update at step 806460 UPDECI: Nonbond update at step 806480 DYNA> 806500 1613.00000 -3785.98185 2069.41377 -5855.39562 303.29879 DYNA PROP> 20.84414 -3765.15615 2125.59180 20.82569 3384.70529 DYNA INTERN> 647.57416 920.87928 0.00000 388.35853 300.97098 DYNA EXTERN> -1887.14836 -3703.17297 0.00000 -2522.85724 0.00000 DYNA PRESS> 0.00000 -2256.47019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806500 UPDECI: Nonbond update at step 806520 UPDECI: Nonbond update at step 806540 UPDECI: Nonbond update at step 806560 UPDECI: Nonbond update at step 806580 DYNA> 806600 1613.20000 -3784.67870 2037.06435 -5821.74305 298.55757 DYNA PROP> 21.37531 -3766.22486 2095.40043 18.45383 2592.54314 DYNA INTERN> 682.87261 913.73728 0.00000 388.01891 289.93672 DYNA EXTERN> -1855.90938 -3720.55501 0.00000 -2519.84417 0.00000 DYNA PRESS> 0.00000 -1728.36209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 806600 1613.20000 -3784.67870 2037.06435 -5821.74305 298.55757 DYNA PROP> 21.37531 -3769.95733 2095.40043 14.72137 2592.54314 DYNA INTERN> 682.87261 913.73728 0.00000 388.01891 289.93672 DYNA EXTERN> -1855.90938 -3720.55501 0.00000 -2519.84417 0.00000 DYNA PRESS> 0.00000 -1728.36209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806600 UPDECI: Nonbond update at step 806620 UPDECI: Nonbond update at step 806640 UPDECI: Nonbond update at step 806660 UPDECI: Nonbond update at step 806680 DYNA> 806700 1613.40000 -3786.35419 1993.16531 -5779.51951 292.12361 DYNA PROP> 21.19810 -3766.57931 2050.77542 19.77488 1267.66502 DYNA INTERN> 678.39746 960.19192 0.00000 378.63376 299.68094 DYNA EXTERN> -1832.17094 -3731.41977 0.00000 -2532.83287 0.00000 DYNA PRESS> 0.00000 -845.11001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806700 UPDECI: Nonbond update at step 806720 UPDECI: Nonbond update at step 806740 UPDECI: Nonbond update at step 806760 UPDECI: Nonbond update at step 806780 DYNA> 806800 1613.60000 -3789.69477 2095.89082 -5885.58559 307.17933 DYNA PROP> 20.75202 -3767.23983 2151.37590 22.45494 1830.27447 DYNA INTERN> 640.54958 906.22993 0.00000 370.10148 287.63909 DYNA EXTERN> -1826.32533 -3711.73642 0.00000 -2552.04393 0.00000 DYNA PRESS> 0.00000 -1220.18298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 806800 1613.60000 -3789.69477 2095.89082 -5885.58559 307.17933 DYNA PROP> 20.75202 -3774.15787 2151.37590 15.53690 1830.27447 DYNA INTERN> 640.54958 906.22993 0.00000 370.10148 287.63909 DYNA EXTERN> -1826.32533 -3711.73642 0.00000 -2552.04393 0.00000 DYNA PRESS> 0.00000 -1220.18298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806800 UPDECI: Nonbond update at step 806820 UPDECI: Nonbond update at step 806840 UPDECI: Nonbond update at step 806860 UPDECI: Nonbond update at step 806880 DYNA> 806900 1613.80000 -3785.40304 2007.26788 -5792.67093 294.19052 DYNA PROP> 21.63522 -3767.59482 2066.86973 17.80822 1926.33897 DYNA INTERN> 687.84824 937.10105 0.00000 391.30453 300.96313 DYNA EXTERN> -1862.82095 -3696.10386 0.00000 -2550.96306 0.00000 DYNA PRESS> 0.00000 -1284.22598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 806900 UPDECI: Nonbond update at step 806920 UPDECI: Nonbond update at step 806940 UPDECI: Nonbond update at step 806960 UPDECI: Nonbond update at step 806980 DYNA> 807000 1614.00000 -3786.05315 2010.97735 -5797.03050 294.73419 DYNA PROP> 21.37093 -3767.54188 2069.57514 18.51127 3537.52584 DYNA INTERN> 692.66283 949.98510 0.00000 406.36447 291.14464 DYNA EXTERN> -1879.58960 -3704.06876 0.00000 -2553.52920 0.00000 DYNA PRESS> 0.00000 -2358.35056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1614.00000 -3785.34668 2036.48147 -5821.82816 298.47214 AVER PROP> 21.13453 -3766.17676 2093.99392 19.16992 2059.59020 AVER INTERN> 661.09928 939.33275 0.00000 383.28963 297.43092 AVER EXTERN> -1854.16500 -3719.09728 0.00000 -2529.71844 0.00000 AVER PRESS> 0.00000 -1373.06014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1614.00000 1.51033 24.09033 24.88356 3.53074 FLUC PROP> 0.24072 0.89003 23.41147 1.24173 770.86261 FLUC INTERN> 18.60009 21.72283 0.00000 11.82560 12.42223 FLUC EXTERN> 17.11690 15.94572 0.00000 15.92770 0.00000 FLUC PRESS> 0.00000 513.90841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.38217067E-03 -2.38217067E-03 E AT STEP 0 : -3764.9845 -3764.9845 CORR. COEFFICIENT : -0.77264339 -0.77264339 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 807000 1614.00000 -3786.05315 2010.97735 -5797.03050 294.73419 DYNA PROP> 21.37093 -3768.97551 2069.57514 17.07764 3537.52584 DYNA INTERN> 692.66283 949.98510 0.00000 406.36447 291.14464 DYNA EXTERN> -1879.58960 -3704.06876 0.00000 -2553.52920 0.00000 DYNA PRESS> 0.00000 -2358.35056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807000 UPDECI: Nonbond update at step 807020 UPDECI: Nonbond update at step 807040 UPDECI: Nonbond update at step 807060 UPDECI: Nonbond update at step 807080 DYNA> 807100 1614.20000 -3785.90225 2004.84006 -5790.74231 293.83469 DYNA PROP> 21.27100 -3766.41187 2063.08362 19.49039 1324.62208 DYNA INTERN> 688.94377 936.34039 0.00000 370.14825 290.92496 DYNA EXTERN> -1817.05428 -3715.68191 0.00000 -2544.36349 0.00000 DYNA PRESS> 0.00000 -883.08139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807100 UPDECI: Nonbond update at step 807120 UPDECI: Nonbond update at step 807140 UPDECI: Nonbond update at step 807160 UPDECI: Nonbond update at step 807180 DYNA> 807200 1614.40000 -3784.81938 2012.78560 -5797.60498 294.99921 DYNA PROP> 21.44916 -3766.24927 2071.77555 18.57011 886.69035 DYNA INTERN> 673.01524 921.25696 0.00000 383.31683 297.64843 DYNA EXTERN> -1806.32835 -3731.36463 0.00000 -2535.14946 0.00000 DYNA PRESS> 0.00000 -591.12690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 807200 1614.40000 -3784.81938 2012.78560 -5797.60498 294.99921 DYNA PROP> 21.44916 -3766.91462 2071.77555 17.90476 886.69035 DYNA INTERN> 673.01524 921.25696 0.00000 383.31683 297.64843 DYNA EXTERN> -1806.32835 -3731.36463 0.00000 -2535.14946 0.00000 DYNA PRESS> 0.00000 -591.12690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807200 UPDECI: Nonbond update at step 807220 UPDECI: Nonbond update at step 807240 UPDECI: Nonbond update at step 807260 UPDECI: Nonbond update at step 807280 DYNA> 807300 1614.60000 -3784.83597 2039.59799 -5824.43396 298.92891 DYNA PROP> 21.28938 -3765.16542 2097.58380 19.67055 2945.59072 DYNA INTERN> 689.61642 914.51865 0.00000 377.13120 299.37926 DYNA EXTERN> -1855.81574 -3725.31621 0.00000 -2523.94753 0.00000 DYNA PRESS> 0.00000 -1963.72714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807300 UPDECI: Nonbond update at step 807320 UPDECI: Nonbond update at step 807340 UPDECI: Nonbond update at step 807360 UPDECI: Nonbond update at step 807380 DYNA> 807400 1614.80000 -3782.91004 2027.93519 -5810.84523 297.21957 DYNA PROP> 21.66930 -3765.48834 2088.07651 17.42170 1899.78691 DYNA INTERN> 673.51137 952.03909 0.00000 387.12489 301.98934 DYNA EXTERN> -1873.78353 -3720.36223 0.00000 -2531.36416 0.00000 DYNA PRESS> 0.00000 -1266.52461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 807400 1614.80000 -3782.91004 2027.93519 -5810.84523 297.21957 DYNA PROP> 21.66930 -3763.64921 2088.07651 19.26083 1899.78691 DYNA INTERN> 673.51137 952.03909 0.00000 387.12489 301.98934 DYNA EXTERN> -1873.78353 -3720.36223 0.00000 -2531.36416 0.00000 DYNA PRESS> 0.00000 -1266.52461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807400 UPDECI: Nonbond update at step 807420 UPDECI: Nonbond update at step 807440 UPDECI: Nonbond update at step 807460 UPDECI: Nonbond update at step 807480 DYNA> 807500 1615.00000 -3785.47307 2078.55345 -5864.02652 304.63832 DYNA PROP> 21.03725 -3764.85085 2135.51172 20.62222 2788.44538 DYNA INTERN> 639.12240 912.11439 0.00000 369.59827 303.42068 DYNA EXTERN> -1854.37459 -3706.08095 0.00000 -2527.82672 0.00000 DYNA PRESS> 0.00000 -1858.96358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807500 UPDECI: Nonbond update at step 807520 UPDECI: Nonbond update at step 807540 UPDECI: Nonbond update at step 807560 UPDECI: Nonbond update at step 807580 DYNA> 807600 1615.20000 -3783.28763 2023.83933 -5807.12696 296.61927 DYNA PROP> 21.53303 -3764.54953 2082.80874 18.73810 899.08012 DYNA INTERN> 700.17876 945.93096 0.00000 377.49139 280.89517 DYNA EXTERN> -1818.65803 -3782.45736 0.00000 -2510.50785 0.00000 DYNA PRESS> 0.00000 -599.38675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 807600 1615.20000 -3783.28763 2023.83933 -5807.12696 296.61927 DYNA PROP> 21.53303 -3763.56290 2082.80874 19.72473 899.08012 DYNA INTERN> 700.17876 945.93096 0.00000 377.49139 280.89517 DYNA EXTERN> -1818.65803 -3782.45736 0.00000 -2510.50785 0.00000 DYNA PRESS> 0.00000 -599.38675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807600 UPDECI: Nonbond update at step 807620 UPDECI: Nonbond update at step 807640 UPDECI: Nonbond update at step 807660 UPDECI: Nonbond update at step 807680 DYNA> 807700 1615.40000 -3783.73205 1981.39670 -5765.12875 290.39877 DYNA PROP> 21.24079 -3764.90868 2040.20306 18.82336 2054.50819 DYNA INTERN> 663.21801 954.20652 0.00000 390.30872 293.75000 DYNA EXTERN> -1827.70708 -3719.30097 0.00000 -2519.60394 0.00000 DYNA PRESS> 0.00000 -1369.67213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807700 UPDECI: Nonbond update at step 807720 UPDECI: Nonbond update at step 807740 UPDECI: Nonbond update at step 807760 UPDECI: Nonbond update at step 807780 DYNA> 807800 1615.60000 -3786.78969 2052.02325 -5838.81293 300.74998 DYNA PROP> 21.04872 -3766.56339 2109.17648 20.22630 2104.73776 DYNA INTERN> 654.87736 921.86268 0.00000 385.44994 293.35320 DYNA EXTERN> -1845.58764 -3703.47342 0.00000 -2545.29505 0.00000 DYNA PRESS> 0.00000 -1403.15850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 807800 1615.60000 -3786.78969 2052.02325 -5838.81293 300.74998 DYNA PROP> 21.04872 -3774.24955 2109.17648 12.54013 2104.73776 DYNA INTERN> 654.87736 921.86268 0.00000 385.44994 293.35320 DYNA EXTERN> -1845.58764 -3703.47342 0.00000 -2545.29505 0.00000 DYNA PRESS> 0.00000 -1403.15850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807800 UPDECI: Nonbond update at step 807820 UPDECI: Nonbond update at step 807840 UPDECI: Nonbond update at step 807860 UPDECI: Nonbond update at step 807880 DYNA> 807900 1615.80000 -3785.35374 2042.03080 -5827.38454 299.28546 DYNA PROP> 21.23788 -3766.37175 2099.87044 18.98199 2375.42767 DYNA INTERN> 670.52057 940.12736 0.00000 364.67503 296.13816 DYNA EXTERN> -1865.55838 -3692.61345 0.00000 -2540.67383 0.00000 DYNA PRESS> 0.00000 -1583.61845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 807900 UPDECI: Nonbond update at step 807920 UPDECI: Nonbond update at step 807940 UPDECI: Nonbond update at step 807960 UPDECI: Nonbond update at step 807980 DYNA> 808000 1616.00000 -3786.33311 2052.30748 -5838.64059 300.79164 DYNA PROP> 21.01063 -3765.35612 2109.09273 20.97699 2126.41061 DYNA INTERN> 659.34888 909.82058 0.00000 375.78026 290.23889 DYNA EXTERN> -1857.35219 -3670.28271 0.00000 -2546.19429 0.00000 DYNA PRESS> 0.00000 -1417.60707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1616.00000 -3785.02254 2030.97348 -5815.99602 297.66487 AVER PROP> 21.24425 -3765.63483 2089.13475 19.38771 2118.91836 AVER INTERN> 666.65227 934.99846 0.00000 381.46172 296.55927 AVER EXTERN> -1843.58195 -3718.69241 0.00000 -2533.39337 0.00000 AVER PRESS> 0.00000 -1412.61224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1616.00000 1.26957 24.99787 25.50805 3.66375 FLUC PROP> 0.20661 0.80453 24.43159 1.11097 744.22632 FLUC INTERN> 18.19542 19.90859 0.00000 14.08199 11.61434 FLUC EXTERN> 19.15334 24.31344 0.00000 11.80823 0.00000 FLUC PRESS> 0.00000 496.15088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.59497202E-04 4.59497202E-04 E AT STEP 0 : -3765.8648 -3765.8648 CORR. COEFFICIENT : 0.16487308 0.16487308 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 808000 1616.00000 -3786.33311 2052.30748 -5838.64059 300.79164 DYNA PROP> 21.01063 -3770.09901 2109.09273 16.23410 2126.41061 DYNA INTERN> 659.34888 909.82058 0.00000 375.78026 290.23889 DYNA EXTERN> -1857.35219 -3670.28271 0.00000 -2546.19429 0.00000 DYNA PRESS> 0.00000 -1417.60707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808000 UPDECI: Nonbond update at step 808020 UPDECI: Nonbond update at step 808040 UPDECI: Nonbond update at step 808060 UPDECI: Nonbond update at step 808080 DYNA> 808100 1616.20000 -3783.14170 2028.59760 -5811.73929 297.31666 DYNA PROP> 21.39748 -3765.44930 2087.86788 17.69240 2386.48033 DYNA INTERN> 669.21096 944.43618 0.00000 388.85776 281.04328 DYNA EXTERN> -1834.30604 -3727.08536 0.00000 -2533.89607 0.00000 DYNA PRESS> 0.00000 -1590.98688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808100 UPDECI: Nonbond update at step 808120 UPDECI: Nonbond update at step 808140 UPDECI: Nonbond update at step 808160 UPDECI: Nonbond update at step 808180 DYNA> 808200 1616.40000 -3785.68010 2033.52848 -5819.20858 298.03934 DYNA PROP> 21.01852 -3765.41099 2090.91782 20.26912 1844.13185 DYNA INTERN> 639.61304 977.25325 0.00000 367.21306 296.87051 DYNA EXTERN> -1834.87230 -3722.82053 0.00000 -2542.46562 0.00000 DYNA PRESS> 0.00000 -1229.42123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 808200 1616.40000 -3785.68010 2033.52848 -5819.20858 298.03934 DYNA PROP> 21.01852 -3766.35145 2090.91782 19.32865 1844.13185 DYNA INTERN> 639.61304 977.25325 0.00000 367.21306 296.87051 DYNA EXTERN> -1834.87230 -3722.82053 0.00000 -2542.46562 0.00000 DYNA PRESS> 0.00000 -1229.42123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808200 UPDECI: Nonbond update at step 808220 UPDECI: Nonbond update at step 808240 UPDECI: Nonbond update at step 808260 UPDECI: Nonbond update at step 808280 DYNA> 808300 1616.60000 -3784.90954 2050.23695 -5835.14650 300.48818 DYNA PROP> 21.46555 -3765.22407 2108.49185 19.68548 1568.85461 DYNA INTERN> 677.02031 930.08581 0.00000 380.12655 297.17600 DYNA EXTERN> -1867.15699 -3721.04247 0.00000 -2531.35571 0.00000 DYNA PRESS> 0.00000 -1045.90307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808300 UPDECI: Nonbond update at step 808320 UPDECI: Nonbond update at step 808340 UPDECI: Nonbond update at step 808360 UPDECI: Nonbond update at step 808380 DYNA> 808400 1616.80000 -3785.90656 2066.53032 -5852.43689 302.87618 DYNA PROP> 20.81455 -3764.44665 2122.65668 21.45991 1234.11440 DYNA INTERN> 636.54326 946.34989 0.00000 389.29184 300.89617 DYNA EXTERN> -1880.17150 -3716.85098 0.00000 -2528.49556 0.00000 DYNA PRESS> 0.00000 -822.74293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 808400 1616.80000 -3785.90656 2066.53032 -5852.43689 302.87618 DYNA PROP> 20.81455 -3762.60922 2122.65668 23.29734 1234.11440 DYNA INTERN> 636.54326 946.34989 0.00000 389.29184 300.89617 DYNA EXTERN> -1880.17150 -3716.85098 0.00000 -2528.49556 0.00000 DYNA PRESS> 0.00000 -822.74293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808400 UPDECI: Nonbond update at step 808420 UPDECI: Nonbond update at step 808440 UPDECI: Nonbond update at step 808460 UPDECI: Nonbond update at step 808480 DYNA> 808500 1617.00000 -3783.67422 2034.65052 -5818.32474 298.20379 DYNA PROP> 21.24296 -3764.76053 2092.80124 18.91369 2449.50733 DYNA INTERN> 661.42634 943.58010 0.00000 377.65915 298.65204 DYNA EXTERN> -1861.64173 -3708.87056 0.00000 -2529.13008 0.00000 DYNA PRESS> 0.00000 -1633.00489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808500 UPDECI: Nonbond update at step 808520 UPDECI: Nonbond update at step 808540 UPDECI: Nonbond update at step 808560 UPDECI: Nonbond update at step 808580 DYNA> 808600 1617.20000 -3783.22100 2015.92313 -5799.14414 295.45906 DYNA PROP> 21.33117 -3764.63511 2074.76944 18.58590 937.60043 DYNA INTERN> 646.90913 951.51166 0.00000 400.91878 297.20353 DYNA EXTERN> -1843.02967 -3732.47557 0.00000 -2520.18200 0.00000 DYNA PRESS> 0.00000 -625.06695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 808600 1617.20000 -3783.22100 2015.92313 -5799.14414 295.45906 DYNA PROP> 21.33117 -3761.34233 2074.76944 21.87867 937.60043 DYNA INTERN> 646.90913 951.51166 0.00000 400.91878 297.20353 DYNA EXTERN> -1843.02967 -3732.47557 0.00000 -2520.18200 0.00000 DYNA PRESS> 0.00000 -625.06695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808600 UPDECI: Nonbond update at step 808620 UPDECI: Nonbond update at step 808640 UPDECI: Nonbond update at step 808660 UPDECI: Nonbond update at step 808680 DYNA> 808700 1617.40000 -3785.09909 2114.18939 -5899.28848 309.86122 DYNA PROP> 21.06674 -3764.80011 2171.33489 20.29898 2169.49931 DYNA INTERN> 646.64406 896.68321 0.00000 371.99230 286.46420 DYNA EXTERN> -1864.26981 -3687.63760 0.00000 -2549.16485 0.00000 DYNA PRESS> 0.00000 -1446.33287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808700 UPDECI: Nonbond update at step 808720 UPDECI: Nonbond update at step 808740 UPDECI: Nonbond update at step 808760 UPDECI: Nonbond update at step 808780 DYNA> 808800 1617.60000 -3784.91981 2041.88679 -5826.80660 299.26436 DYNA PROP> 21.37730 -3764.70140 2099.95987 20.21840 2466.46475 DYNA INTERN> 679.65594 939.98001 0.00000 376.74755 286.69011 DYNA EXTERN> -1851.81488 -3722.32845 0.00000 -2535.73688 0.00000 DYNA PRESS> 0.00000 -1644.30983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 808800 1617.60000 -3784.91981 2041.88679 -5826.80660 299.26436 DYNA PROP> 21.37730 -3766.63040 2099.95987 18.28941 2466.46475 DYNA INTERN> 679.65594 939.98001 0.00000 376.74755 286.69011 DYNA EXTERN> -1851.81488 -3722.32845 0.00000 -2535.73688 0.00000 DYNA PRESS> 0.00000 -1644.30983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808800 UPDECI: Nonbond update at step 808820 UPDECI: Nonbond update at step 808840 UPDECI: Nonbond update at step 808860 UPDECI: Nonbond update at step 808880 DYNA> 808900 1617.80000 -3784.57700 2065.76588 -5850.34288 302.76414 DYNA PROP> 21.20605 -3764.76362 2123.80430 19.81338 1795.17109 DYNA INTERN> 668.31539 890.66510 0.00000 406.34927 300.05814 DYNA EXTERN> -1847.00723 -3724.82545 0.00000 -2543.89810 0.00000 DYNA PRESS> 0.00000 -1196.78072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 808900 UPDECI: Nonbond update at step 808920 UPDECI: Nonbond update at step 808940 UPDECI: Nonbond update at step 808960 UPDECI: Nonbond update at step 808980 DYNA> 809000 1618.00000 -3784.24655 2059.51367 -5843.76022 301.84780 DYNA PROP> 21.32415 -3764.34962 2117.86663 19.89693 1061.16471 DYNA INTERN> 647.03861 924.88818 0.00000 378.53526 298.23190 DYNA EXTERN> -1822.46352 -3726.06864 0.00000 -2543.92202 0.00000 DYNA PRESS> 0.00000 -707.44314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1618.00000 -3784.22724 2034.97784 -5819.20508 298.25176 AVER PROP> 21.28827 -3764.82527 2093.18617 19.40197 2039.10228 AVER INTERN> 663.51390 929.96846 0.00000 385.75818 302.71550 AVER EXTERN> -1845.29489 -3719.76700 0.00000 -2536.09924 0.00000 AVER PRESS> 0.00000 -1359.40152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1618.00000 1.14159 23.64227 24.38708 3.46507 FLUC PROP> 0.22425 0.36492 22.96675 1.19702 737.78034 FLUC INTERN> 17.84333 19.58413 0.00000 12.05874 11.10110 FLUC EXTERN> 20.55138 19.02519 0.00000 8.96560 0.00000 FLUC PRESS> 0.00000 491.85356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.85898366E-04 8.85898366E-04 E AT STEP 0 : -3765.2687 -3765.2687 CORR. COEFFICIENT : 0.70079826 0.70079826 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 809000 1618.00000 -3784.24655 2059.51367 -5843.76022 301.84780 DYNA PROP> 21.32415 -3766.26396 2117.86663 17.98259 1061.16471 DYNA INTERN> 647.03861 924.88818 0.00000 378.53526 298.23190 DYNA EXTERN> -1822.46352 -3726.06864 0.00000 -2543.92202 0.00000 DYNA PRESS> 0.00000 -707.44314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809000 UPDECI: Nonbond update at step 809020 UPDECI: Nonbond update at step 809040 UPDECI: Nonbond update at step 809060 UPDECI: Nonbond update at step 809080 DYNA> 809100 1618.20000 -3783.65647 2036.04915 -5819.70562 298.40878 DYNA PROP> 21.33274 -3763.91584 2094.51483 19.74063 2470.02561 DYNA INTERN> 663.56487 904.22271 0.00000 394.99450 297.85495 DYNA EXTERN> -1835.67104 -3704.36530 0.00000 -2540.30631 0.00000 DYNA PRESS> 0.00000 -1646.68374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809100 UPDECI: Nonbond update at step 809120 UPDECI: Nonbond update at step 809140 UPDECI: Nonbond update at step 809160 UPDECI: Nonbond update at step 809180 DYNA> 809200 1618.40000 -3784.26798 2040.73337 -5825.00135 299.09531 DYNA PROP> 21.49480 -3764.58121 2099.44106 19.68677 3215.56909 DYNA INTERN> 670.03413 908.73359 0.00000 394.77853 307.16134 DYNA EXTERN> -1855.37051 -3706.70360 0.00000 -2543.63483 0.00000 DYNA PRESS> 0.00000 -2143.71273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 809200 1618.40000 -3784.26798 2040.73337 -5825.00135 299.09531 DYNA PROP> 21.49480 -3764.42838 2099.44106 19.83960 3215.56909 DYNA INTERN> 670.03413 908.73359 0.00000 394.77853 307.16134 DYNA EXTERN> -1855.37051 -3706.70360 0.00000 -2543.63483 0.00000 DYNA PRESS> 0.00000 -2143.71273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809200 UPDECI: Nonbond update at step 809220 UPDECI: Nonbond update at step 809240 UPDECI: Nonbond update at step 809260 UPDECI: Nonbond update at step 809280 DYNA> 809300 1618.60000 -3783.56173 2044.52442 -5828.08615 299.65094 DYNA PROP> 21.32909 -3763.84318 2103.17572 19.71855 1457.28774 DYNA INTERN> 661.00330 947.66458 0.00000 372.84161 304.23650 DYNA EXTERN> -1864.78966 -3729.48978 0.00000 -2519.55269 0.00000 DYNA PRESS> 0.00000 -971.52516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809300 UPDECI: Nonbond update at step 809320 UPDECI: Nonbond update at step 809340 UPDECI: Nonbond update at step 809360 UPDECI: Nonbond update at step 809380 DYNA> 809400 1618.80000 -3782.84904 2044.20004 -5827.04908 299.60339 DYNA PROP> 21.31239 -3763.99858 2103.48706 18.85046 772.69396 DYNA INTERN> 646.58118 965.90454 0.00000 380.72811 316.66129 DYNA EXTERN> -1852.56354 -3753.24276 0.00000 -2531.11790 0.00000 DYNA PRESS> 0.00000 -515.12930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 809400 1618.80000 -3782.84904 2044.20004 -5827.04908 299.60339 DYNA PROP> 21.31239 -3765.36575 2103.48706 17.48330 772.69396 DYNA INTERN> 646.58118 965.90454 0.00000 380.72811 316.66129 DYNA EXTERN> -1852.56354 -3753.24276 0.00000 -2531.11790 0.00000 DYNA PRESS> 0.00000 -515.12930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809400 UPDECI: Nonbond update at step 809420 UPDECI: Nonbond update at step 809440 UPDECI: Nonbond update at step 809460 UPDECI: Nonbond update at step 809480 DYNA> 809500 1619.00000 -3783.77757 2052.74351 -5836.52107 300.85555 DYNA PROP> 21.30203 -3763.06053 2110.83133 20.71704 2950.87987 DYNA INTERN> 668.09864 927.39945 0.00000 390.44732 290.07811 DYNA EXTERN> -1870.44788 -3704.36087 0.00000 -2537.73584 0.00000 DYNA PRESS> 0.00000 -1967.25325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809500 UPDECI: Nonbond update at step 809520 UPDECI: Nonbond update at step 809540 UPDECI: Nonbond update at step 809560 UPDECI: Nonbond update at step 809580 DYNA> 809600 1619.20000 -3784.54109 2057.69371 -5842.23481 301.58106 DYNA PROP> 20.99787 -3764.08970 2115.67632 20.45139 2591.93468 DYNA INTERN> 665.09867 918.57852 0.00000 362.20849 290.38092 DYNA EXTERN> -1845.32865 -3688.14612 0.00000 -2545.02664 0.00000 DYNA PRESS> 0.00000 -1727.95646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 809600 1619.20000 -3784.54109 2057.69371 -5842.23481 301.58106 DYNA PROP> 20.99787 -3768.71802 2115.67632 15.82307 2591.93468 DYNA INTERN> 665.09867 918.57852 0.00000 362.20849 290.38092 DYNA EXTERN> -1845.32865 -3688.14612 0.00000 -2545.02664 0.00000 DYNA PRESS> 0.00000 -1727.95646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809600 UPDECI: Nonbond update at step 809620 UPDECI: Nonbond update at step 809640 UPDECI: Nonbond update at step 809660 UPDECI: Nonbond update at step 809680 DYNA> 809700 1619.40000 -3783.65244 2046.70641 -5830.35885 299.97073 DYNA PROP> 21.35430 -3763.64544 2105.29577 20.00700 2512.54609 DYNA INTERN> 684.60624 902.82176 0.00000 393.85228 296.29243 DYNA EXTERN> -1878.07291 -3684.81449 0.00000 -2545.04416 0.00000 DYNA PRESS> 0.00000 -1675.03073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809700 UPDECI: Nonbond update at step 809720 UPDECI: Nonbond update at step 809740 UPDECI: Nonbond update at step 809760 UPDECI: Nonbond update at step 809780 DYNA> 809800 1619.60000 -3783.33327 2079.62623 -5862.95950 304.79555 DYNA PROP> 21.37691 -3762.57294 2137.67599 20.76033 1113.05689 DYNA INTERN> 664.55571 913.34051 0.00000 383.89458 264.77541 DYNA EXTERN> -1835.72457 -3734.02757 0.00000 -2519.77358 0.00000 DYNA PRESS> 0.00000 -742.03792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 809800 1619.60000 -3783.33327 2079.62623 -5862.95950 304.79555 DYNA PROP> 21.37691 -3763.31200 2137.67599 20.02128 1113.05689 DYNA INTERN> 664.55571 913.34051 0.00000 383.89458 264.77541 DYNA EXTERN> -1835.72457 -3734.02757 0.00000 -2519.77358 0.00000 DYNA PRESS> 0.00000 -742.03792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809800 UPDECI: Nonbond update at step 809820 UPDECI: Nonbond update at step 809840 UPDECI: Nonbond update at step 809860 UPDECI: Nonbond update at step 809880 DYNA> 809900 1619.80000 -3780.16700 2049.47890 -5829.64590 300.37708 DYNA PROP> 21.90326 -3761.89040 2109.98669 18.27660 1224.95426 DYNA INTERN> 719.76245 872.44116 0.00000 391.31018 300.44448 DYNA EXTERN> -1869.81821 -3739.13328 0.00000 -2504.65268 0.00000 DYNA PRESS> 0.00000 -816.63617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 809900 UPDECI: Nonbond update at step 809920 UPDECI: Nonbond update at step 809940 UPDECI: Nonbond update at step 809960 UPDECI: Nonbond update at step 809980 DYNA> 810000 1620.00000 -3781.27010 2013.57514 -5794.84524 295.11493 DYNA PROP> 21.71492 -3762.09937 2073.74332 19.17073 1579.31725 DYNA INTERN> 680.66761 916.89835 0.00000 409.69312 298.73628 DYNA EXTERN> -1874.59797 -3724.90221 0.00000 -2501.34042 0.00000 DYNA PRESS> 0.00000 -1052.87816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1620.00000 -3783.08993 2034.89410 -5817.98403 298.23949 AVER PROP> 21.40047 -3763.45196 2093.81416 19.63797 2098.87125 AVER INTERN> 672.13660 928.17459 0.00000 382.30310 299.57335 AVER EXTERN> -1850.75938 -3718.56632 0.00000 -2530.84598 0.00000 AVER PRESS> 0.00000 -1399.24750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1620.00000 1.26229 25.16293 25.54117 3.68795 FLUC PROP> 0.20552 0.85519 24.64518 1.08173 763.98942 FLUC INTERN> 16.90712 20.84459 0.00000 13.39007 12.01385 FLUC EXTERN> 23.14839 17.41671 0.00000 14.81576 0.00000 FLUC PRESS> 0.00000 509.32628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.58763493E-03 2.58763493E-03 E AT STEP 0 : -3764.7471 -3764.7471 CORR. COEFFICIENT : 0.87347569 0.87347569 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 810000 1620.00000 -3781.27010 2013.57514 -5794.84524 295.11493 DYNA PROP> 21.71492 -3764.03707 2073.74332 17.23304 1579.31725 DYNA INTERN> 680.66761 916.89835 0.00000 409.69312 298.73628 DYNA EXTERN> -1874.59797 -3724.90221 0.00000 -2501.34042 0.00000 DYNA PRESS> 0.00000 -1052.87816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810000 UPDECI: Nonbond update at step 810020 UPDECI: Nonbond update at step 810040 UPDECI: Nonbond update at step 810060 UPDECI: Nonbond update at step 810080 DYNA> 810100 1620.20000 -3782.77118 2072.87231 -5855.64349 303.80568 DYNA PROP> 21.38911 -3761.72348 2131.34146 21.04770 1904.63670 DYNA INTERN> 643.57745 921.02089 0.00000 393.84665 311.37911 DYNA EXTERN> -1877.38389 -3733.83974 0.00000 -2514.24395 0.00000 DYNA PRESS> 0.00000 -1269.75780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810100 UPDECI: Nonbond update at step 810120 UPDECI: Nonbond update at step 810140 UPDECI: Nonbond update at step 810160 UPDECI: Nonbond update at step 810180 DYNA> 810200 1620.40000 -3783.54076 2067.26609 -5850.80686 302.98402 DYNA PROP> 21.42709 -3762.43542 2126.16759 21.10534 1873.41389 DYNA INTERN> 650.22481 893.58668 0.00000 391.11154 306.47223 DYNA EXTERN> -1856.46327 -3718.75906 0.00000 -2516.97979 0.00000 DYNA PRESS> 0.00000 -1248.94259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 810200 1620.40000 -3783.54076 2067.26609 -5850.80686 302.98402 DYNA PROP> 21.42709 -3771.35047 2126.16759 12.19029 1873.41389 DYNA INTERN> 650.22481 893.58668 0.00000 391.11154 306.47223 DYNA EXTERN> -1856.46327 -3718.75906 0.00000 -2516.97979 0.00000 DYNA PRESS> 0.00000 -1248.94259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810200 UPDECI: Nonbond update at step 810220 UPDECI: Nonbond update at step 810240 UPDECI: Nonbond update at step 810260 UPDECI: Nonbond update at step 810280 DYNA> 810300 1620.60000 -3781.08976 2002.33617 -5783.42593 293.46771 DYNA PROP> 21.71145 -3762.42752 2062.98270 18.66224 2181.71346 DYNA INTERN> 691.00872 962.89832 0.00000 388.18217 302.94856 DYNA EXTERN> -1849.02754 -3757.88913 0.00000 -2521.54703 0.00000 DYNA PRESS> 0.00000 -1454.47564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810300 UPDECI: Nonbond update at step 810320 UPDECI: Nonbond update at step 810340 UPDECI: Nonbond update at step 810360 UPDECI: Nonbond update at step 810380 DYNA> 810400 1620.80000 -3784.24788 2068.06398 -5852.31186 303.10096 DYNA PROP> 20.99085 -3762.40751 2125.90241 21.84038 2143.47040 DYNA INTERN> 648.84832 929.05681 0.00000 391.58251 301.51920 DYNA EXTERN> -1857.71359 -3751.86028 0.00000 -2513.74484 0.00000 DYNA PRESS> 0.00000 -1428.98027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 810400 1620.80000 -3784.24788 2068.06398 -5852.31186 303.10096 DYNA PROP> 20.99085 -3764.81720 2125.90241 19.43068 2143.47040 DYNA INTERN> 648.84832 929.05681 0.00000 391.58251 301.51920 DYNA EXTERN> -1857.71359 -3751.86028 0.00000 -2513.74484 0.00000 DYNA PRESS> 0.00000 -1428.98027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810400 UPDECI: Nonbond update at step 810420 UPDECI: Nonbond update at step 810440 UPDECI: Nonbond update at step 810460 UPDECI: Nonbond update at step 810480 DYNA> 810500 1621.00000 -3780.07193 2034.73107 -5814.80300 298.21560 DYNA PROP> 21.67790 -3761.48656 2094.97518 18.58537 966.24768 DYNA INTERN> 664.88961 927.53038 0.00000 412.99037 292.09620 DYNA EXTERN> -1860.25290 -3753.58823 0.00000 -2498.46843 0.00000 DYNA PRESS> 0.00000 -644.16512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810500 UPDECI: Nonbond update at step 810520 UPDECI: Nonbond update at step 810540 UPDECI: Nonbond update at step 810560 UPDECI: Nonbond update at step 810580 DYNA> 810600 1621.20000 -3781.75116 2036.60308 -5818.35424 298.48996 DYNA PROP> 21.41009 -3761.38874 2095.97570 20.36242 1802.88620 DYNA INTERN> 668.03233 945.98985 0.00000 364.36418 307.95832 DYNA EXTERN> -1861.65925 -3733.23760 0.00000 -2509.80208 0.00000 DYNA PRESS> 0.00000 -1201.92414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 810600 1621.20000 -3781.75116 2036.60308 -5818.35424 298.48996 DYNA PROP> 21.41009 -3767.23049 2095.97570 14.52067 1802.88620 DYNA INTERN> 668.03233 945.98985 0.00000 364.36418 307.95832 DYNA EXTERN> -1861.65925 -3733.23760 0.00000 -2509.80208 0.00000 DYNA PRESS> 0.00000 -1201.92414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810600 UPDECI: Nonbond update at step 810620 UPDECI: Nonbond update at step 810640 UPDECI: Nonbond update at step 810660 UPDECI: Nonbond update at step 810680 DYNA> 810700 1621.40000 -3780.90514 2047.56836 -5828.47350 300.09706 DYNA PROP> 21.65514 -3761.77623 2108.09553 19.12890 1437.25077 DYNA INTERN> 650.50327 945.59526 0.00000 388.12186 282.24304 DYNA EXTERN> -1864.43539 -3711.93748 0.00000 -2518.56405 0.00000 DYNA PRESS> 0.00000 -958.16718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810700 UPDECI: Nonbond update at step 810720 UPDECI: Nonbond update at step 810740 UPDECI: Nonbond update at step 810760 UPDECI: Nonbond update at step 810780 DYNA> 810800 1621.60000 -3783.18025 2060.91937 -5844.09962 302.05382 DYNA PROP> 21.42454 -3761.60009 2119.14778 21.58016 3260.81138 DYNA INTERN> 688.67945 923.94637 0.00000 395.50974 280.68574 DYNA EXTERN> -1856.36842 -3760.32318 0.00000 -2516.22932 0.00000 DYNA PRESS> 0.00000 -2173.87426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 810800 1621.60000 -3783.18025 2060.91937 -5844.09962 302.05382 DYNA PROP> 21.42454 -3760.94013 2119.14778 22.24012 3260.81138 DYNA INTERN> 688.67945 923.94637 0.00000 395.50974 280.68574 DYNA EXTERN> -1856.36842 -3760.32318 0.00000 -2516.22932 0.00000 DYNA PRESS> 0.00000 -2173.87426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810800 UPDECI: Nonbond update at step 810820 UPDECI: Nonbond update at step 810840 UPDECI: Nonbond update at step 810860 UPDECI: Nonbond update at step 810880 DYNA> 810900 1621.80000 -3783.19605 2065.75547 -5848.95152 302.76262 DYNA PROP> 21.31176 -3761.43958 2124.43812 21.75647 2128.68620 DYNA INTERN> 641.99603 973.77255 0.00000 381.36746 281.28729 DYNA EXTERN> -1855.68466 -3743.91806 0.00000 -2527.77213 0.00000 DYNA PRESS> 0.00000 -1419.12413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 810900 UPDECI: Nonbond update at step 810920 UPDECI: Nonbond update at step 810940 UPDECI: Nonbond update at step 810960 UPDECI: Nonbond update at step 810980 DYNA> 811000 1622.00000 -3782.62069 2052.27218 -5834.89287 300.78647 DYNA PROP> 21.36582 -3761.48829 2110.67172 21.13240 2336.70139 DYNA INTERN> 656.91692 974.18644 0.00000 376.23775 288.48266 DYNA EXTERN> -1879.97385 -3724.35674 0.00000 -2526.38606 0.00000 DYNA PRESS> 0.00000 -1557.80093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1622.00000 -3781.76562 2043.46608 -5825.23170 299.49582 AVER PROP> 21.55830 -3761.84277 2103.22884 19.92285 2143.59820 AVER INTERN> 672.62693 936.76295 0.00000 385.35939 298.49336 AVER EXTERN> -1870.50503 -3730.90165 0.00000 -2517.06767 0.00000 AVER PRESS> 0.00000 -1429.06547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1622.00000 1.35728 24.53416 25.39771 3.59579 FLUC PROP> 0.25682 0.48453 23.77803 1.40030 692.50736 FLUC INTERN> 19.15766 20.69955 0.00000 12.51184 12.20541 FLUC EXTERN> 17.08008 17.93146 0.00000 7.56648 0.00000 FLUC PRESS> 0.00000 461.67158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.23684623E-04 7.23684623E-04 E AT STEP 0 : -3762.2050 -3762.2050 CORR. COEFFICIENT : 0.43115792 0.43115792 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 811000 1622.00000 -3782.62069 2052.27218 -5834.89287 300.78647 DYNA PROP> 21.36582 -3763.30763 2110.67172 19.31306 2336.70139 DYNA INTERN> 656.91692 974.18644 0.00000 376.23775 288.48266 DYNA EXTERN> -1879.97385 -3724.35674 0.00000 -2526.38606 0.00000 DYNA PRESS> 0.00000 -1557.80093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811000 UPDECI: Nonbond update at step 811020 UPDECI: Nonbond update at step 811040 UPDECI: Nonbond update at step 811060 UPDECI: Nonbond update at step 811080 DYNA> 811100 1622.20000 -3781.74946 2050.77484 -5832.52430 300.56702 DYNA PROP> 21.56574 -3761.47670 2109.87330 20.27276 2495.94294 DYNA INTERN> 669.19330 914.27878 0.00000 399.98528 304.46269 DYNA EXTERN> -1848.45485 -3754.11857 0.00000 -2517.87093 0.00000 DYNA PRESS> 0.00000 -1663.96196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811100 UPDECI: Nonbond update at step 811120 UPDECI: Nonbond update at step 811140 UPDECI: Nonbond update at step 811160 UPDECI: Nonbond update at step 811180 DYNA> 811200 1622.40000 -3779.68018 2024.14359 -5803.82377 296.66387 DYNA PROP> 21.66389 -3760.96833 2084.13455 18.71184 1406.62939 DYNA INTERN> 673.27160 954.83044 0.00000 388.68605 277.34868 DYNA EXTERN> -1848.35147 -3753.72674 0.00000 -2495.88232 0.00000 DYNA PRESS> 0.00000 -937.75293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 811200 1622.40000 -3779.68018 2024.14359 -5803.82377 296.66387 DYNA PROP> 21.66389 -3768.06873 2084.13455 11.61144 1406.62939 DYNA INTERN> 673.27160 954.83044 0.00000 388.68605 277.34868 DYNA EXTERN> -1848.35147 -3753.72674 0.00000 -2495.88232 0.00000 DYNA PRESS> 0.00000 -937.75293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811200 UPDECI: Nonbond update at step 811220 UPDECI: Nonbond update at step 811240 UPDECI: Nonbond update at step 811260 UPDECI: Nonbond update at step 811280 DYNA> 811300 1622.60000 -3780.74413 2055.23748 -5835.98161 301.22107 DYNA PROP> 21.68417 -3761.55192 2115.13993 19.19222 2581.49800 DYNA INTERN> 678.74768 953.96792 0.00000 359.03388 284.53423 DYNA EXTERN> -1891.50444 -3711.58235 0.00000 -2509.17853 0.00000 DYNA PRESS> 0.00000 -1720.99867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811300 UPDECI: Nonbond update at step 811320 UPDECI: Nonbond update at step 811340 UPDECI: Nonbond update at step 811360 UPDECI: Nonbond update at step 811380 DYNA> 811400 1622.80000 -3781.13902 2080.27918 -5861.41820 304.89125 DYNA PROP> 21.35787 -3761.52309 2139.54208 19.61593 1706.44563 DYNA INTERN> 664.78530 903.45993 0.00000 389.17126 307.72937 DYNA EXTERN> -1858.51860 -3757.52260 0.00000 -2510.52286 0.00000 DYNA PRESS> 0.00000 -1137.63042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 811400 1622.80000 -3781.13902 2080.27918 -5861.41820 304.89125 DYNA PROP> 21.35787 -3759.63802 2139.54208 21.50100 1706.44563 DYNA INTERN> 664.78530 903.45993 0.00000 389.17126 307.72937 DYNA EXTERN> -1858.51860 -3757.52260 0.00000 -2510.52286 0.00000 DYNA PRESS> 0.00000 -1137.63042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811400 UPDECI: Nonbond update at step 811420 UPDECI: Nonbond update at step 811440 UPDECI: Nonbond update at step 811460 UPDECI: Nonbond update at step 811480 DYNA> 811500 1623.00000 -3780.79864 2051.16653 -5831.96518 300.62442 DYNA PROP> 21.56906 -3761.40458 2110.70294 19.39407 2020.92142 DYNA INTERN> 691.67056 910.65678 0.00000 383.70232 293.84436 DYNA EXTERN> -1859.28842 -3734.46572 0.00000 -2518.08506 0.00000 DYNA PRESS> 0.00000 -1347.28094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811500 UPDECI: Nonbond update at step 811520 UPDECI: Nonbond update at step 811540 UPDECI: Nonbond update at step 811560 UPDECI: Nonbond update at step 811580 DYNA> 811600 1623.20000 -3783.12739 2045.19972 -5828.32710 299.74991 DYNA PROP> 21.20046 -3761.75274 2102.78540 21.37464 3174.11941 DYNA INTERN> 675.67672 933.86232 0.00000 393.16610 295.87664 DYNA EXTERN> -1873.82464 -3739.61172 0.00000 -2513.47253 0.00000 DYNA PRESS> 0.00000 -2116.07961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 811600 1623.20000 -3783.12739 2045.19972 -5828.32710 299.74991 DYNA PROP> 21.20046 -3764.38611 2102.78540 18.74127 3174.11941 DYNA INTERN> 675.67672 933.86232 0.00000 393.16610 295.87664 DYNA EXTERN> -1873.82464 -3739.61172 0.00000 -2513.47253 0.00000 DYNA PRESS> 0.00000 -2116.07961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811600 UPDECI: Nonbond update at step 811620 UPDECI: Nonbond update at step 811640 UPDECI: Nonbond update at step 811660 UPDECI: Nonbond update at step 811680 DYNA> 811700 1623.40000 -3781.21872 2082.42058 -5863.63930 305.20510 DYNA PROP> 21.31274 -3762.10123 2142.15809 19.11749 1319.84175 DYNA INTERN> 650.08319 944.72187 0.00000 367.22351 295.77542 DYNA EXTERN> -1876.93664 -3726.70775 0.00000 -2517.79889 0.00000 DYNA PRESS> 0.00000 -879.89450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811700 UPDECI: Nonbond update at step 811720 UPDECI: Nonbond update at step 811740 UPDECI: Nonbond update at step 811760 UPDECI: Nonbond update at step 811780 DYNA> 811800 1623.60000 -3781.64530 2023.87558 -5805.52088 296.62459 DYNA PROP> 21.63620 -3762.68274 2084.16087 18.96256 1579.27734 DYNA INTERN> 660.66633 956.34829 0.00000 388.67900 307.63443 DYNA EXTERN> -1859.17360 -3724.92112 0.00000 -2534.75421 0.00000 DYNA PRESS> 0.00000 -1052.85156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 811800 1623.60000 -3781.64530 2023.87558 -5805.52088 296.62459 DYNA PROP> 21.63620 -3765.51302 2084.16087 16.13228 1579.27734 DYNA INTERN> 660.66633 956.34829 0.00000 388.67900 307.63443 DYNA EXTERN> -1859.17360 -3724.92112 0.00000 -2534.75421 0.00000 DYNA PRESS> 0.00000 -1052.85156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811800 UPDECI: Nonbond update at step 811820 UPDECI: Nonbond update at step 811840 UPDECI: Nonbond update at step 811860 UPDECI: Nonbond update at step 811880 DYNA> 811900 1623.80000 -3783.34769 2050.70052 -5834.04821 300.55612 DYNA PROP> 21.38750 -3762.45844 2109.51700 20.88925 2806.41754 DYNA INTERN> 663.70843 948.32477 0.00000 364.54337 283.08875 DYNA EXTERN> -1825.30219 -3726.22550 0.00000 -2542.18584 0.00000 DYNA PRESS> 0.00000 -1870.94503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 811900 UPDECI: Nonbond update at step 811920 UPDECI: Nonbond update at step 811940 UPDECI: Nonbond update at step 811960 UPDECI: Nonbond update at step 811980 DYNA> 812000 1624.00000 -3783.11786 2046.67008 -5829.78794 299.96541 DYNA PROP> 21.35797 -3762.32759 2105.23813 20.79028 1655.83847 DYNA INTERN> 666.83883 929.23134 0.00000 365.17909 295.71943 DYNA EXTERN> -1826.23742 -3718.95127 0.00000 -2541.56794 0.00000 DYNA PRESS> 0.00000 -1103.89232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1624.00000 -3781.45415 2046.99337 -5828.44752 300.01279 AVER PROP> 21.48338 -3761.66807 2106.34992 19.78608 2096.01682 AVER INTERN> 673.70125 944.51894 0.00000 376.58719 295.63324 AVER EXTERN> -1864.05533 -3734.44046 0.00000 -2520.39237 0.00000 AVER PRESS> 0.00000 -1397.34455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1624.00000 1.37259 25.92305 26.60577 3.79935 FLUC PROP> 0.23958 0.65971 25.20920 1.31650 684.61946 FLUC INTERN> 18.37994 21.04164 0.00000 13.18956 11.42005 FLUC EXTERN> 21.03913 20.86808 0.00000 14.50511 0.00000 FLUC PRESS> 0.00000 456.41298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.84167073E-03 -1.84167073E-03 E AT STEP 0 : -3760.7463 -3760.7463 CORR. COEFFICIENT : -0.80587169 -0.80587169 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 812000 1624.00000 -3783.11786 2046.67008 -5829.78794 299.96541 DYNA PROP> 21.35797 -3762.37300 2105.23813 20.74486 1655.83847 DYNA INTERN> 666.83883 929.23134 0.00000 365.17909 295.71943 DYNA EXTERN> -1826.23742 -3718.95127 0.00000 -2541.56794 0.00000 DYNA PRESS> 0.00000 -1103.89232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812000 UPDECI: Nonbond update at step 812020 UPDECI: Nonbond update at step 812040 UPDECI: Nonbond update at step 812060 UPDECI: Nonbond update at step 812080 DYNA> 812100 1624.20000 -3780.69687 2050.97612 -5831.67300 300.59652 DYNA PROP> 21.61375 -3762.20441 2111.32352 18.49246 2338.45846 DYNA INTERN> 659.93360 947.85433 0.00000 395.56299 287.05567 DYNA EXTERN> -1867.75394 -3713.17571 0.00000 -2541.14994 0.00000 DYNA PRESS> 0.00000 -1558.97231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812100 UPDECI: Nonbond update at step 812120 UPDECI: Nonbond update at step 812140 UPDECI: Nonbond update at step 812160 UPDECI: Nonbond update at step 812180 DYNA> 812200 1624.40000 -3778.94969 2067.95795 -5846.90765 303.08542 DYNA PROP> 21.83286 -3761.12789 2129.59379 17.82180 2239.56952 DYNA INTERN> 690.44194 922.74257 0.00000 390.99330 284.87614 DYNA EXTERN> -1883.52004 -3729.79621 0.00000 -2522.64535 0.00000 DYNA PRESS> 0.00000 -1493.04634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 812200 1624.40000 -3778.94969 2067.95795 -5846.90765 303.08542 DYNA PROP> 21.83286 -3756.92658 2129.59379 22.02311 2239.56952 DYNA INTERN> 690.44194 922.74257 0.00000 390.99330 284.87614 DYNA EXTERN> -1883.52004 -3729.79621 0.00000 -2522.64535 0.00000 DYNA PRESS> 0.00000 -1493.04634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812200 UPDECI: Nonbond update at step 812220 UPDECI: Nonbond update at step 812240 UPDECI: Nonbond update at step 812260 UPDECI: Nonbond update at step 812280 DYNA> 812300 1624.60000 -3779.73281 2043.36396 -5823.09676 299.48086 DYNA PROP> 21.51645 -3760.53367 2103.08666 19.19914 2289.31417 DYNA INTERN> 705.82200 921.45327 0.00000 373.83265 311.45855 DYNA EXTERN> -1836.75665 -3789.09432 0.00000 -2509.81226 0.00000 DYNA PRESS> 0.00000 -1526.20945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812300 UPDECI: Nonbond update at step 812320 UPDECI: Nonbond update at step 812340 UPDECI: Nonbond update at step 812360 UPDECI: Nonbond update at step 812380 DYNA> 812400 1624.80000 -3780.78542 2037.30818 -5818.09360 298.59330 DYNA PROP> 21.28702 -3761.21315 2096.23887 19.57227 1445.14868 DYNA INTERN> 691.00353 942.16748 0.00000 393.35609 289.52569 DYNA EXTERN> -1871.90025 -3738.62043 0.00000 -2523.62571 0.00000 DYNA PRESS> 0.00000 -963.43245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 812400 1624.80000 -3780.78542 2037.30818 -5818.09360 298.59330 DYNA PROP> 21.28702 -3767.60589 2096.23887 13.17954 1445.14868 DYNA INTERN> 691.00353 942.16748 0.00000 393.35609 289.52569 DYNA EXTERN> -1871.90025 -3738.62043 0.00000 -2523.62571 0.00000 DYNA PRESS> 0.00000 -963.43245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812400 UPDECI: Nonbond update at step 812420 UPDECI: Nonbond update at step 812440 UPDECI: Nonbond update at step 812460 UPDECI: Nonbond update at step 812480 DYNA> 812500 1625.00000 -3781.15341 2035.59665 -5816.75006 298.34246 DYNA PROP> 21.39831 -3762.10370 2094.63453 19.04972 3234.60818 DYNA INTERN> 695.67222 954.77880 0.00000 385.72161 306.42746 DYNA EXTERN> -1862.61778 -3762.67345 0.00000 -2534.05892 0.00000 DYNA PRESS> 0.00000 -2156.40545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812500 UPDECI: Nonbond update at step 812520 UPDECI: Nonbond update at step 812540 UPDECI: Nonbond update at step 812560 UPDECI: Nonbond update at step 812580 DYNA> 812600 1625.20000 -3780.75493 2045.58118 -5826.33611 299.80582 DYNA PROP> 21.63685 -3762.49811 2105.75267 18.25682 1279.02403 DYNA INTERN> 692.80569 933.04630 0.00000 385.42721 285.58856 DYNA EXTERN> -1836.67554 -3753.50878 0.00000 -2533.01955 0.00000 DYNA PRESS> 0.00000 -852.68268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 812600 1625.20000 -3780.75493 2045.58118 -5826.33611 299.80582 DYNA PROP> 21.63685 -3759.43105 2105.75267 21.32388 1279.02403 DYNA INTERN> 692.80569 933.04630 0.00000 385.42721 285.58856 DYNA EXTERN> -1836.67554 -3753.50878 0.00000 -2533.01955 0.00000 DYNA PRESS> 0.00000 -852.68268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812600 UPDECI: Nonbond update at step 812620 UPDECI: Nonbond update at step 812640 UPDECI: Nonbond update at step 812660 UPDECI: Nonbond update at step 812680 DYNA> 812700 1625.40000 -3781.48017 2025.47590 -5806.95606 296.85913 DYNA PROP> 21.40597 -3762.46391 2084.89155 19.01626 1726.76952 DYNA INTERN> 665.07688 934.87038 0.00000 394.25199 306.54499 DYNA EXTERN> -1818.43330 -3733.44589 0.00000 -2555.82111 0.00000 DYNA PRESS> 0.00000 -1151.17968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812700 UPDECI: Nonbond update at step 812720 UPDECI: Nonbond update at step 812740 UPDECI: Nonbond update at step 812760 UPDECI: Nonbond update at step 812780 DYNA> 812800 1625.60000 -3782.13798 2072.06920 -5854.20718 303.68797 DYNA PROP> 21.16981 -3762.27436 2130.34037 19.86362 2778.55856 DYNA INTERN> 649.48125 932.24894 0.00000 371.37689 307.78124 DYNA EXTERN> -1834.20083 -3719.25530 0.00000 -2561.63937 0.00000 DYNA PRESS> 0.00000 -1852.37238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 812800 1625.60000 -3782.13798 2072.06920 -5854.20718 303.68797 DYNA PROP> 21.16981 -3760.88334 2130.34037 21.25464 2778.55856 DYNA INTERN> 649.48125 932.24894 0.00000 371.37689 307.78124 DYNA EXTERN> -1834.20083 -3719.25530 0.00000 -2561.63937 0.00000 DYNA PRESS> 0.00000 -1852.37238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812800 UPDECI: Nonbond update at step 812820 UPDECI: Nonbond update at step 812840 UPDECI: Nonbond update at step 812860 UPDECI: Nonbond update at step 812880 DYNA> 812900 1625.80000 -3783.83759 2078.55717 -5862.39476 304.63887 DYNA PROP> 20.75393 -3761.23522 2134.42851 22.60237 2085.52839 DYNA INTERN> 621.30453 900.75283 0.00000 403.04352 314.57490 DYNA EXTERN> -1812.96412 -3745.47531 0.00000 -2543.63112 0.00000 DYNA PRESS> 0.00000 -1390.35226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 812900 UPDECI: Nonbond update at step 812920 UPDECI: Nonbond update at step 812940 UPDECI: Nonbond update at step 812960 UPDECI: Nonbond update at step 812980 DYNA> 813000 1626.00000 -3779.44442 2057.37842 -5836.82285 301.53485 DYNA PROP> 21.24103 -3759.57227 2115.41295 19.87215 1998.09799 DYNA INTERN> 646.31585 941.69242 0.00000 389.93867 308.82094 DYNA EXTERN> -1884.08889 -3708.63937 0.00000 -2530.86247 0.00000 DYNA PRESS> 0.00000 -1332.06533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1626.00000 -3781.29109 2046.36560 -5827.65669 299.92078 AVER PROP> 21.38476 -3761.63596 2105.33618 19.65513 2094.35310 AVER INTERN> 671.71992 937.99390 0.00000 386.75395 297.70992 AVER EXTERN> -1851.76492 -3733.28259 0.00000 -2536.78686 0.00000 AVER PRESS> 0.00000 -1396.23540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1626.00000 1.40068 25.73894 26.38668 3.77237 FLUC PROP> 0.23722 0.81692 25.18223 1.26026 700.62402 FLUC INTERN> 18.43730 19.47275 0.00000 11.31492 12.02402 FLUC EXTERN> 25.32614 25.75569 0.00000 15.24736 0.00000 FLUC PRESS> 0.00000 467.08268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.20828464E-05 6.20828464E-05 E AT STEP 0 : -3761.6670 -3761.6670 CORR. COEFFICIENT : 2.19381033E-02 2.19381033E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 813000 1626.00000 -3779.44442 2057.37842 -5836.82285 301.53485 DYNA PROP> 21.24103 -3760.92291 2115.41295 18.52151 1998.09799 DYNA INTERN> 646.31585 941.69242 0.00000 389.93867 308.82094 DYNA EXTERN> -1884.08889 -3708.63937 0.00000 -2530.86247 0.00000 DYNA PRESS> 0.00000 -1332.06533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813000 UPDECI: Nonbond update at step 813020 UPDECI: Nonbond update at step 813040 UPDECI: Nonbond update at step 813060 UPDECI: Nonbond update at step 813080 DYNA> 813100 1626.20000 -3778.53545 2040.12994 -5818.66540 299.00687 DYNA PROP> 21.29209 -3759.48033 2098.69572 19.05512 2100.02862 DYNA INTERN> 670.87770 920.76259 0.00000 389.76118 308.90749 DYNA EXTERN> -1860.79806 -3718.27100 0.00000 -2529.90530 0.00000 DYNA PRESS> 0.00000 -1400.01908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813100 UPDECI: Nonbond update at step 813120 UPDECI: Nonbond update at step 813140 UPDECI: Nonbond update at step 813160 UPDECI: Nonbond update at step 813180 DYNA> 813200 1626.40000 -3778.65887 2026.65640 -5805.31527 297.03215 DYNA PROP> 21.24567 -3759.95469 2084.40106 18.70418 2733.27969 DYNA INTERN> 686.19854 924.28496 0.00000 375.92966 296.95418 DYNA EXTERN> -1859.35195 -3686.68174 0.00000 -2542.64892 0.00000 DYNA PRESS> 0.00000 -1822.18646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 813200 1626.40000 -3778.65887 2026.65640 -5805.31527 297.03215 DYNA PROP> 21.24567 -3755.63311 2084.40106 23.02576 2733.27969 DYNA INTERN> 686.19854 924.28496 0.00000 375.92966 296.95418 DYNA EXTERN> -1859.35195 -3686.68174 0.00000 -2542.64892 0.00000 DYNA PRESS> 0.00000 -1822.18646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813200 UPDECI: Nonbond update at step 813220 UPDECI: Nonbond update at step 813240 UPDECI: Nonbond update at step 813260 UPDECI: Nonbond update at step 813280 DYNA> 813300 1626.60000 -3779.56818 2034.16672 -5813.73491 298.13288 DYNA PROP> 21.44648 -3761.16754 2092.86135 18.40064 2566.68536 DYNA INTERN> 681.81772 979.61422 0.00000 374.48412 279.20789 DYNA EXTERN> -1876.96520 -3702.37892 0.00000 -2549.51474 0.00000 DYNA PRESS> 0.00000 -1711.12357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813300 UPDECI: Nonbond update at step 813320 UPDECI: Nonbond update at step 813340 UPDECI: Nonbond update at step 813360 UPDECI: Nonbond update at step 813380 DYNA> 813400 1626.80000 -3780.69516 2098.85314 -5879.54831 307.61350 DYNA PROP> 21.15774 -3760.32017 2156.96046 20.37499 1649.03320 DYNA INTERN> 650.10020 925.91480 0.00000 367.23005 292.00132 DYNA EXTERN> -1865.96325 -3712.88853 0.00000 -2535.94289 0.00000 DYNA PRESS> 0.00000 -1099.35547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 813400 1626.80000 -3780.69516 2098.85314 -5879.54831 307.61350 DYNA PROP> 21.15774 -3764.04653 2156.96046 16.64863 1649.03320 DYNA INTERN> 650.10020 925.91480 0.00000 367.23005 292.00132 DYNA EXTERN> -1865.96325 -3712.88853 0.00000 -2535.94289 0.00000 DYNA PRESS> 0.00000 -1099.35547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813400 UPDECI: Nonbond update at step 813420 UPDECI: Nonbond update at step 813440 UPDECI: Nonbond update at step 813460 UPDECI: Nonbond update at step 813480 DYNA> 813500 1627.00000 -3779.52958 2037.03879 -5816.56837 298.55382 DYNA PROP> 21.34732 -3760.08568 2096.55569 19.44390 1389.12369 DYNA INTERN> 652.26888 949.38342 0.00000 387.21926 301.30165 DYNA EXTERN> -1857.75843 -3710.12069 0.00000 -2538.86246 0.00000 DYNA PRESS> 0.00000 -926.08246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813500 UPDECI: Nonbond update at step 813520 UPDECI: Nonbond update at step 813540 UPDECI: Nonbond update at step 813560 UPDECI: Nonbond update at step 813580 DYNA> 813600 1627.20000 -3779.53518 2045.27706 -5824.81224 299.76124 DYNA PROP> 21.02767 -3759.65965 2104.18683 19.87553 3188.10809 DYNA INTERN> 648.31613 961.46174 0.00000 383.06987 314.12972 DYNA EXTERN> -1871.54276 -3725.29783 0.00000 -2534.94910 0.00000 DYNA PRESS> 0.00000 -2125.40539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 813600 1627.20000 -3779.53518 2045.27706 -5824.81224 299.76124 DYNA PROP> 21.02767 -3754.58966 2104.18683 24.94553 3188.10809 DYNA INTERN> 648.31613 961.46174 0.00000 383.06987 314.12972 DYNA EXTERN> -1871.54276 -3725.29783 0.00000 -2534.94910 0.00000 DYNA PRESS> 0.00000 -2125.40539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813600 UPDECI: Nonbond update at step 813620 UPDECI: Nonbond update at step 813640 UPDECI: Nonbond update at step 813660 UPDECI: Nonbond update at step 813680 DYNA> 813700 1627.40000 -3779.07404 2056.00450 -5835.07853 301.33349 DYNA PROP> 21.31473 -3759.20547 2114.75081 19.86857 1590.24629 DYNA INTERN> 665.32176 948.21578 0.00000 397.50075 289.86393 DYNA EXTERN> -1859.97214 -3748.42658 0.00000 -2527.58204 0.00000 DYNA PRESS> 0.00000 -1060.16420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813700 UPDECI: Nonbond update at step 813720 UPDECI: Nonbond update at step 813740 UPDECI: Nonbond update at step 813760 UPDECI: Nonbond update at step 813780 DYNA> 813800 1627.60000 -3779.94691 2049.67869 -5829.62560 300.40636 DYNA PROP> 21.02541 -3759.38079 2106.91888 20.56612 2436.69224 DYNA INTERN> 647.16180 945.79382 0.00000 394.67593 292.47801 DYNA EXTERN> -1827.17740 -3754.59971 0.00000 -2527.95803 0.00000 DYNA PRESS> 0.00000 -1624.46150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 813800 1627.60000 -3779.94691 2049.67869 -5829.62560 300.40636 DYNA PROP> 21.02541 -3761.76539 2106.91888 18.18152 2436.69224 DYNA INTERN> 647.16180 945.79382 0.00000 394.67593 292.47801 DYNA EXTERN> -1827.17740 -3754.59971 0.00000 -2527.95803 0.00000 DYNA PRESS> 0.00000 -1624.46150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813800 UPDECI: Nonbond update at step 813820 UPDECI: Nonbond update at step 813840 UPDECI: Nonbond update at step 813860 UPDECI: Nonbond update at step 813880 DYNA> 813900 1627.80000 -3782.67133 2093.07483 -5875.74616 306.76661 DYNA PROP> 20.84250 -3760.13116 2148.56245 22.54017 1803.49985 DYNA INTERN> 666.38201 907.73013 0.00000 372.34506 297.64686 DYNA EXTERN> -1851.64228 -3726.76205 0.00000 -2541.44588 0.00000 DYNA PRESS> 0.00000 -1202.33323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 813900 UPDECI: Nonbond update at step 813920 UPDECI: Nonbond update at step 813940 UPDECI: Nonbond update at step 813960 UPDECI: Nonbond update at step 813980 DYNA> 814000 1628.00000 -3780.56375 2054.65394 -5835.21769 301.13555 DYNA PROP> 20.78290 -3760.08040 2111.49846 20.48334 2249.24447 DYNA INTERN> 623.16085 995.61925 0.00000 369.84939 296.98994 DYNA EXTERN> -1853.27163 -3725.79844 0.00000 -2541.76706 0.00000 DYNA PRESS> 0.00000 -1499.49631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1628.00000 -3779.35041 2038.19252 -5817.54293 298.72292 AVER PROP> 21.26006 -3759.88020 2096.60493 19.47021 2073.51543 AVER INTERN> 662.35036 942.36582 0.00000 386.57052 301.00221 AVER EXTERN> -1858.82919 -3716.45078 0.00000 -2534.55187 0.00000 AVER PRESS> 0.00000 -1382.34362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1628.00000 1.19683 26.38029 26.97490 3.86637 FLUC PROP> 0.22729 0.55620 25.83907 1.18411 690.51140 FLUC INTERN> 17.44242 21.21964 0.00000 10.37555 12.48836 FLUC EXTERN> 17.83808 22.50090 0.00000 8.72219 0.00000 FLUC PRESS> 0.00000 460.34093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63044131E-04 1.63044131E-04 E AT STEP 0 : -3759.9618 -3759.9618 CORR. COEFFICIENT : 8.46226855E-02 8.46226855E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 814000 1628.00000 -3780.56375 2054.65394 -5835.21769 301.13555 DYNA PROP> 20.78290 -3766.53855 2111.49846 14.02520 2249.24447 DYNA INTERN> 623.16085 995.61925 0.00000 369.84939 296.98994 DYNA EXTERN> -1853.27163 -3725.79844 0.00000 -2541.76706 0.00000 DYNA PRESS> 0.00000 -1499.49631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814000 UPDECI: Nonbond update at step 814020 UPDECI: Nonbond update at step 814040 UPDECI: Nonbond update at step 814060 UPDECI: Nonbond update at step 814080 DYNA> 814100 1628.20000 -3778.38831 2033.29286 -5811.68117 298.00481 DYNA PROP> 21.58448 -3760.84112 2093.03411 17.54720 1267.30731 DYNA INTERN> 670.04394 942.76249 0.00000 349.12809 289.93175 DYNA EXTERN> -1814.91064 -3707.78153 0.00000 -2540.85528 0.00000 DYNA PRESS> 0.00000 -844.87154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814100 UPDECI: Nonbond update at step 814120 UPDECI: Nonbond update at step 814140 UPDECI: Nonbond update at step 814160 UPDECI: Nonbond update at step 814180 DYNA> 814200 1628.40000 -3779.80587 2047.38600 -5827.19187 300.07034 DYNA PROP> 21.36901 -3761.54730 2106.21811 18.25858 2330.72942 DYNA INTERN> 673.05262 916.13395 0.00000 371.65862 301.00990 DYNA EXTERN> -1852.37476 -3694.50979 0.00000 -2542.16243 0.00000 DYNA PRESS> 0.00000 -1553.81961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 814200 1628.40000 -3779.80587 2047.38600 -5827.19187 300.07034 DYNA PROP> 21.36901 -3764.64910 2106.21811 15.15677 2330.72942 DYNA INTERN> 673.05262 916.13395 0.00000 371.65862 301.00990 DYNA EXTERN> -1852.37476 -3694.50979 0.00000 -2542.16243 0.00000 DYNA PRESS> 0.00000 -1553.81961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814200 UPDECI: Nonbond update at step 814220 UPDECI: Nonbond update at step 814240 UPDECI: Nonbond update at step 814260 UPDECI: Nonbond update at step 814280 DYNA> 814300 1628.60000 -3780.67444 2057.94853 -5838.62297 301.61841 DYNA PROP> 21.46822 -3761.63243 2116.69375 19.04201 3244.46000 DYNA INTERN> 686.12726 922.33311 0.00000 368.20334 307.01103 DYNA EXTERN> -1881.77561 -3668.91102 0.00000 -2571.61109 0.00000 DYNA PRESS> 0.00000 -2162.97333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814300 UPDECI: Nonbond update at step 814320 UPDECI: Nonbond update at step 814340 UPDECI: Nonbond update at step 814360 UPDECI: Nonbond update at step 814380 DYNA> 814400 1628.80000 -3780.29883 2051.09985 -5831.39868 300.61465 DYNA PROP> 21.35810 -3760.86030 2108.97864 19.43853 1983.31719 DYNA INTERN> 684.71277 908.73026 0.00000 371.71666 307.98285 DYNA EXTERN> -1845.21002 -3702.83086 0.00000 -2556.50034 0.00000 DYNA PRESS> 0.00000 -1322.21146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 814400 1628.80000 -3780.29883 2051.09985 -5831.39868 300.61465 DYNA PROP> 21.35810 -3759.89696 2108.97864 20.40187 1983.31719 DYNA INTERN> 684.71277 908.73026 0.00000 371.71666 307.98285 DYNA EXTERN> -1845.21002 -3702.83086 0.00000 -2556.50034 0.00000 DYNA PRESS> 0.00000 -1322.21146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814400 UPDECI: Nonbond update at step 814420 UPDECI: Nonbond update at step 814440 UPDECI: Nonbond update at step 814460 UPDECI: Nonbond update at step 814480 DYNA> 814500 1629.00000 -3779.11202 2016.61453 -5795.72655 295.56039 DYNA PROP> 21.21312 -3760.89762 2075.03333 18.21440 1183.52945 DYNA INTERN> 663.53829 963.97839 0.00000 376.03599 291.71266 DYNA EXTERN> -1854.33371 -3686.19760 0.00000 -2550.46057 0.00000 DYNA PRESS> 0.00000 -789.01963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814500 UPDECI: Nonbond update at step 814520 UPDECI: Nonbond update at step 814540 UPDECI: Nonbond update at step 814560 UPDECI: Nonbond update at step 814580 DYNA> 814600 1629.20000 -3779.67852 2036.89402 -5816.57254 298.53260 DYNA PROP> 20.97782 -3760.81128 2094.81459 18.86725 2421.39130 DYNA INTERN> 640.38396 986.62091 0.00000 387.46856 293.26381 DYNA EXTERN> -1880.26900 -3705.10060 0.00000 -2538.94018 0.00000 DYNA PRESS> 0.00000 -1614.26086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 814600 1629.20000 -3779.67852 2036.89402 -5816.57254 298.53260 DYNA PROP> 20.97782 -3755.85371 2094.81459 23.82481 2421.39130 DYNA INTERN> 640.38396 986.62091 0.00000 387.46856 293.26381 DYNA EXTERN> -1880.26900 -3705.10060 0.00000 -2538.94018 0.00000 DYNA PRESS> 0.00000 -1614.26086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814600 UPDECI: Nonbond update at step 814620 UPDECI: Nonbond update at step 814640 UPDECI: Nonbond update at step 814660 UPDECI: Nonbond update at step 814680 DYNA> 814700 1629.40000 -3780.13699 2056.05978 -5836.19677 301.34159 DYNA PROP> 21.00803 -3760.16966 2113.11285 19.96733 1626.03343 DYNA INTERN> 636.29207 950.04403 0.00000 354.59678 313.92590 DYNA EXTERN> -1868.13859 -3694.60775 0.00000 -2528.30921 0.00000 DYNA PRESS> 0.00000 -1084.02229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814700 UPDECI: Nonbond update at step 814720 UPDECI: Nonbond update at step 814740 UPDECI: Nonbond update at step 814760 UPDECI: Nonbond update at step 814780 DYNA> 814800 1629.60000 -3778.13593 2027.88904 -5806.02497 297.21281 DYNA PROP> 21.38041 -3759.86910 2086.26832 18.26683 1701.34214 DYNA INTERN> 655.21566 972.32775 0.00000 370.09419 304.29140 DYNA EXTERN> -1852.66234 -3735.81287 0.00000 -2519.47876 0.00000 DYNA PRESS> 0.00000 -1134.22809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 814800 1629.60000 -3778.13593 2027.88904 -5806.02497 297.21281 DYNA PROP> 21.38041 -3755.21814 2086.26832 22.91779 1701.34214 DYNA INTERN> 655.21566 972.32775 0.00000 370.09419 304.29140 DYNA EXTERN> -1852.66234 -3735.81287 0.00000 -2519.47876 0.00000 DYNA PRESS> 0.00000 -1134.22809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814800 UPDECI: Nonbond update at step 814820 UPDECI: Nonbond update at step 814840 UPDECI: Nonbond update at step 814860 UPDECI: Nonbond update at step 814880 DYNA> 814900 1629.80000 -3778.97019 2098.61201 -5877.58220 307.57816 DYNA PROP> 21.25863 -3759.22210 2155.70307 19.74809 2593.36220 DYNA INTERN> 668.63239 904.66404 0.00000 370.92008 300.14755 DYNA EXTERN> -1872.46431 -3725.51378 0.00000 -2523.96816 0.00000 DYNA PRESS> 0.00000 -1728.90814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 814900 UPDECI: Nonbond update at step 814920 UPDECI: Nonbond update at step 814940 UPDECI: Nonbond update at step 814960 UPDECI: Nonbond update at step 814980 DYNA> 815000 1630.00000 -3777.85054 2046.37266 -5824.22320 299.92182 DYNA PROP> 21.32489 -3759.52974 2104.65255 18.32080 2290.78454 DYNA INTERN> 676.80545 972.17269 0.00000 369.03960 291.78170 DYNA EXTERN> -1892.69442 -3701.89031 0.00000 -2539.43791 0.00000 DYNA PRESS> 0.00000 -1527.18969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1630.00000 -3779.80655 2047.34948 -5827.15603 300.06498 AVER PROP> 21.20912 -3760.52843 2105.18533 19.27812 2128.29462 AVER INTERN> 662.92357 947.13215 0.00000 370.33287 298.01131 AVER EXTERN> -1857.31250 -3705.54865 0.00000 -2542.69477 0.00000 AVER PRESS> 0.00000 -1418.86308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1630.00000 1.32299 27.89570 28.34041 4.08847 FLUC PROP> 0.22348 0.69216 27.19668 1.19498 721.68375 FLUC INTERN> 17.92232 21.87130 0.00000 14.36447 11.27529 FLUC EXTERN> 14.88839 21.12428 0.00000 13.88042 0.00000 FLUC PRESS> 0.00000 481.12250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.75000379E-03 1.75000379E-03 E AT STEP 0 : -3761.4043 -3761.4043 CORR. COEFFICIENT : 0.72986308 0.72986308 VELOCITIES HAVE BEEN SCALED - 0.99292 OLD TEMPERATURE - 299.9218 NEW TEMPERATURE - 295.6877 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608941E-02 -1.12755510E-02 53.961620 VELOCITY : 6.93167361E-14 -4.33248561E-14 1.40188424E-04 ANGULAR MOMENTUM : 5.7876530 -18.420681 6.56974999E-09 KINETIC ENERGY : 2.78482782E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 815000 1630.00000 -3806.74053 2017.48267 -5824.22320 295.68763 DYNA PROP> 21.32489 -3787.31973 2075.75577 19.42079 2287.35785 DYNA INTERN> 676.80545 972.17269 0.00000 369.03960 291.78170 DYNA EXTERN> -1892.69442 -3701.89031 0.00000 -2539.43791 0.00000 DYNA PRESS> 0.00000 -1524.90523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815000 UPDECI: Nonbond update at step 815020 UPDECI: Nonbond update at step 815040 UPDECI: Nonbond update at step 815060 UPDECI: Nonbond update at step 815080 DYNA> 815100 1630.20000 -3808.80265 2046.49579 -5855.29844 299.93987 DYNA PROP> 21.19936 -3789.93733 2104.15377 18.86532 1720.52953 DYNA INTERN> 640.47021 941.75249 0.00000 403.16622 291.13380 DYNA EXTERN> -1842.51542 -3756.00754 0.00000 -2533.29821 0.00000 DYNA PRESS> 0.00000 -1147.01968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815100 UPDECI: Nonbond update at step 815120 UPDECI: Nonbond update at step 815140 UPDECI: Nonbond update at step 815160 UPDECI: Nonbond update at step 815180 DYNA> 815200 1630.40000 -3807.65879 2031.28772 -5838.94651 297.71093 DYNA PROP> 21.28011 -3789.24725 2088.70693 18.41154 2433.08387 DYNA INTERN> 672.31418 939.22622 0.00000 383.70213 272.96894 DYNA EXTERN> -1848.61352 -3729.14885 0.00000 -2529.39561 0.00000 DYNA PRESS> 0.00000 -1622.05591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 815200 1630.40000 -3807.65879 2031.28772 -5838.94651 297.71093 DYNA PROP> 21.28011 -3793.44575 2088.70693 14.21304 2433.08387 DYNA INTERN> 672.31418 939.22622 0.00000 383.70213 272.96894 DYNA EXTERN> -1848.61352 -3729.14885 0.00000 -2529.39561 0.00000 DYNA PRESS> 0.00000 -1622.05591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815200 UPDECI: Nonbond update at step 815220 UPDECI: Nonbond update at step 815240 UPDECI: Nonbond update at step 815260 UPDECI: Nonbond update at step 815280 DYNA> 815300 1630.60000 -3808.05019 2049.33320 -5857.38339 300.35572 DYNA PROP> 21.05713 -3788.77365 2107.06687 19.27653 3502.57989 DYNA INTERN> 650.85477 963.80324 0.00000 361.19547 307.97997 DYNA EXTERN> -1865.15263 -3737.54826 0.00000 -2538.51595 0.00000 DYNA PRESS> 0.00000 -2335.05326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815300 UPDECI: Nonbond update at step 815320 UPDECI: Nonbond update at step 815340 UPDECI: Nonbond update at step 815360 UPDECI: Nonbond update at step 815380 DYNA> 815400 1630.80000 -3808.40230 2055.58950 -5863.99180 301.27266 DYNA PROP> 21.12974 -3788.49948 2112.82776 19.90282 1116.74535 DYNA INTERN> 668.30777 926.90070 0.00000 382.05492 295.62810 DYNA EXTERN> -1873.71172 -3738.02255 0.00000 -2525.14902 0.00000 DYNA PRESS> 0.00000 -744.49690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 815400 1630.80000 -3808.40230 2055.58950 -5863.99180 301.27266 DYNA PROP> 21.12974 -3793.46908 2112.82776 14.93322 1116.74535 DYNA INTERN> 668.30777 926.90070 0.00000 382.05492 295.62810 DYNA EXTERN> -1873.71172 -3738.02255 0.00000 -2525.14902 0.00000 DYNA PRESS> 0.00000 -744.49690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815400 UPDECI: Nonbond update at step 815420 UPDECI: Nonbond update at step 815440 UPDECI: Nonbond update at step 815460 UPDECI: Nonbond update at step 815480 DYNA> 815500 1631.00000 -3806.60834 2032.42753 -5839.03587 297.87798 DYNA PROP> 21.26254 -3787.45844 2090.52973 19.14989 2532.82517 DYNA INTERN> 669.79726 943.95738 0.00000 386.63513 307.44975 DYNA EXTERN> -1888.82614 -3738.70249 0.00000 -2519.34677 0.00000 DYNA PRESS> 0.00000 -1688.55012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815500 UPDECI: Nonbond update at step 815520 UPDECI: Nonbond update at step 815540 UPDECI: Nonbond update at step 815560 UPDECI: Nonbond update at step 815580 DYNA> 815600 1631.20000 -3805.39243 2023.42940 -5828.82184 296.55919 DYNA PROP> 21.55494 -3787.84975 2082.74009 17.54268 1067.22015 DYNA INTERN> 683.83149 922.23950 0.00000 391.64865 307.22275 DYNA EXTERN> -1869.05640 -3748.93463 0.00000 -2515.77319 0.00000 DYNA PRESS> 0.00000 -711.48010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 815600 1631.20000 -3805.39243 2023.42940 -5828.82184 296.55919 DYNA PROP> 21.55494 -3783.14106 2082.74009 22.25137 1067.22015 DYNA INTERN> 683.83149 922.23950 0.00000 391.64865 307.22275 DYNA EXTERN> -1869.05640 -3748.93463 0.00000 -2515.77319 0.00000 DYNA PRESS> 0.00000 -711.48010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815600 UPDECI: Nonbond update at step 815620 UPDECI: Nonbond update at step 815640 UPDECI: Nonbond update at step 815660 UPDECI: Nonbond update at step 815680 DYNA> 815700 1631.40000 -3806.98660 2020.24402 -5827.23062 296.09234 DYNA PROP> 21.39415 -3788.02020 2079.04992 18.96640 2597.77227 DYNA INTERN> 670.89788 955.12174 0.00000 361.00075 304.07527 DYNA EXTERN> -1863.40124 -3727.97311 0.00000 -2526.95191 0.00000 DYNA PRESS> 0.00000 -1731.84818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815700 UPDECI: Nonbond update at step 815720 UPDECI: Nonbond update at step 815740 UPDECI: Nonbond update at step 815760 UPDECI: Nonbond update at step 815780 DYNA> 815800 1631.60000 -3809.03302 2059.31716 -5868.35018 301.81900 DYNA PROP> 21.13724 -3789.32575 2116.87405 19.70727 2785.68123 DYNA INTERN> 675.90376 938.03091 0.00000 362.03684 274.16571 DYNA EXTERN> -1854.19703 -3723.67127 0.00000 -2540.61911 0.00000 DYNA PRESS> 0.00000 -1857.12082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 815800 1631.60000 -3809.03302 2059.31716 -5868.35018 301.81900 DYNA PROP> 21.13724 -3792.94957 2116.87405 16.08345 2785.68123 DYNA INTERN> 675.90376 938.03091 0.00000 362.03684 274.16571 DYNA EXTERN> -1854.19703 -3723.67127 0.00000 -2540.61911 0.00000 DYNA PRESS> 0.00000 -1857.12082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815800 UPDECI: Nonbond update at step 815820 UPDECI: Nonbond update at step 815840 UPDECI: Nonbond update at step 815860 UPDECI: Nonbond update at step 815880 DYNA> 815900 1631.80000 -3807.45795 2012.50196 -5819.95992 294.95764 DYNA PROP> 21.47163 -3789.46062 2071.99756 17.99733 3548.88558 DYNA INTERN> 698.81036 963.07099 0.00000 361.08040 297.77065 DYNA EXTERN> -1868.32508 -3716.56903 0.00000 -2555.79821 0.00000 DYNA PRESS> 0.00000 -2365.92372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 815900 UPDECI: Nonbond update at step 815920 UPDECI: Nonbond update at step 815940 UPDECI: Nonbond update at step 815960 UPDECI: Nonbond update at step 815980 DYNA> 816000 1632.00000 -3808.94027 2036.03990 -5844.98017 298.40742 DYNA PROP> 21.14163 -3789.36772 2093.14617 19.57255 2502.11087 DYNA INTERN> 676.53635 927.25313 0.00000 359.54237 319.41439 DYNA EXTERN> -1864.90157 -3697.79925 0.00000 -2565.02559 0.00000 DYNA PRESS> 0.00000 -1668.07391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1632.00000 -3807.86632 2037.24037 -5845.10668 298.58337 AVER PROP> 21.19729 -3788.63140 2094.94180 19.23492 2054.45516 AVER INTERN> 665.74764 936.75916 0.00000 376.04671 297.65174 AVER EXTERN> -1864.32999 -3724.16289 0.00000 -2532.81904 0.00000 AVER PRESS> 0.00000 -1369.63677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1632.00000 1.24349 24.62166 25.17122 3.60862 FLUC PROP> 0.20757 0.73838 24.04921 1.11302 791.90789 FLUC INTERN> 17.81809 19.23558 0.00000 14.80438 11.59324 FLUC EXTERN> 20.89887 18.69527 0.00000 11.66304 0.00000 FLUC PRESS> 0.00000 527.93860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.97371989E-04 4.97371989E-04 E AT STEP 0 : -3788.8803 -3788.8803 CORR. COEFFICIENT : 0.19445078 0.19445078 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 816000 1632.00000 -3808.94027 2036.03990 -5844.98017 298.40742 DYNA PROP> 21.14163 -3792.19152 2093.14617 16.74875 2502.11087 DYNA INTERN> 676.53635 927.25313 0.00000 359.54237 319.41439 DYNA EXTERN> -1864.90157 -3697.79925 0.00000 -2565.02559 0.00000 DYNA PRESS> 0.00000 -1668.07391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816000 UPDECI: Nonbond update at step 816020 UPDECI: Nonbond update at step 816040 UPDECI: Nonbond update at step 816060 UPDECI: Nonbond update at step 816080 DYNA> 816100 1632.20000 -3809.54209 2021.31716 -5830.85925 296.24962 DYNA PROP> 21.16184 -3790.22957 2078.91071 19.31252 1879.79996 DYNA INTERN> 656.13092 938.72658 0.00000 361.94130 304.77379 DYNA EXTERN> -1822.06332 -3700.64669 0.00000 -2569.72183 0.00000 DYNA PRESS> 0.00000 -1253.19997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816100 UPDECI: Nonbond update at step 816120 UPDECI: Nonbond update at step 816140 UPDECI: Nonbond update at step 816160 UPDECI: Nonbond update at step 816180 DYNA> 816200 1632.40000 -3809.56230 2012.28658 -5821.84888 294.92607 DYNA PROP> 21.24853 -3790.52597 2070.17970 19.03633 1397.11886 DYNA INTERN> 664.70607 947.39487 0.00000 349.39100 291.42295 DYNA EXTERN> -1786.75280 -3728.28256 0.00000 -2559.72841 0.00000 DYNA PRESS> 0.00000 -931.41257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 816200 1632.40000 -3809.56230 2012.28658 -5821.84888 294.92607 DYNA PROP> 21.24853 -3786.43821 2070.17970 23.12409 1397.11886 DYNA INTERN> 664.70607 947.39487 0.00000 349.39100 291.42295 DYNA EXTERN> -1786.75280 -3728.28256 0.00000 -2559.72841 0.00000 DYNA PRESS> 0.00000 -931.41257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816200 UPDECI: Nonbond update at step 816220 UPDECI: Nonbond update at step 816240 UPDECI: Nonbond update at step 816260 UPDECI: Nonbond update at step 816280 DYNA> 816300 1632.60000 -3809.12252 2011.86765 -5820.99017 294.86467 DYNA PROP> 20.98860 -3790.38346 2069.84486 18.73906 2073.69721 DYNA INTERN> 632.16448 968.30498 0.00000 374.12477 313.38955 DYNA EXTERN> -1807.08156 -3741.35503 0.00000 -2560.53736 0.00000 DYNA PRESS> 0.00000 -1382.46481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816300 UPDECI: Nonbond update at step 816320 UPDECI: Nonbond update at step 816340 UPDECI: Nonbond update at step 816360 UPDECI: Nonbond update at step 816380 DYNA> 816400 1632.80000 -3809.46273 2031.40237 -5840.86510 297.72773 DYNA PROP> 20.83287 -3789.70392 2087.97158 19.75881 1942.85325 DYNA INTERN> 649.71894 909.60480 0.00000 357.24597 317.42269 DYNA EXTERN> -1817.51593 -3697.54881 0.00000 -2559.79276 0.00000 DYNA PRESS> 0.00000 -1295.23550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 816400 1632.80000 -3809.46273 2031.40237 -5840.86510 297.72773 DYNA PROP> 20.83287 -3793.39202 2087.97158 16.07071 1942.85325 DYNA INTERN> 649.71894 909.60480 0.00000 357.24597 317.42269 DYNA EXTERN> -1817.51593 -3697.54881 0.00000 -2559.79276 0.00000 DYNA PRESS> 0.00000 -1295.23550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816400 UPDECI: Nonbond update at step 816420 UPDECI: Nonbond update at step 816440 UPDECI: Nonbond update at step 816460 UPDECI: Nonbond update at step 816480 DYNA> 816500 1633.00000 -3806.51694 2047.91349 -5854.43044 300.14765 DYNA PROP> 20.85438 -3788.11537 2104.73051 18.40158 597.36047 DYNA INTERN> 631.66654 964.68198 0.00000 351.16120 303.88033 DYNA EXTERN> -1820.34595 -3740.18046 0.00000 -2545.29408 0.00000 DYNA PRESS> 0.00000 -398.24031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816500 UPDECI: Nonbond update at step 816520 UPDECI: Nonbond update at step 816540 UPDECI: Nonbond update at step 816560 UPDECI: Nonbond update at step 816580 DYNA> 816600 1633.20000 -3806.02603 1987.79616 -5793.82219 291.33669 DYNA PROP> 21.11527 -3787.88328 2044.87120 18.14275 2300.34466 DYNA INTERN> 643.11162 943.37418 0.00000 385.83153 303.55841 DYNA EXTERN> -1834.78270 -3684.13608 0.00000 -2550.77915 0.00000 DYNA PRESS> 0.00000 -1533.56310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 816600 1633.20000 -3806.02603 1987.79616 -5793.82219 291.33669 DYNA PROP> 21.11527 -3790.31077 2044.87120 15.71526 2300.34466 DYNA INTERN> 643.11162 943.37418 0.00000 385.83153 303.55841 DYNA EXTERN> -1834.78270 -3684.13608 0.00000 -2550.77915 0.00000 DYNA PRESS> 0.00000 -1533.56310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816600 UPDECI: Nonbond update at step 816620 UPDECI: Nonbond update at step 816640 UPDECI: Nonbond update at step 816660 UPDECI: Nonbond update at step 816680 DYNA> 816700 1633.40000 -3807.05654 2016.45698 -5823.51353 295.53730 DYNA PROP> 21.01455 -3787.85335 2073.50286 19.20319 1657.63591 DYNA INTERN> 653.80150 946.81867 0.00000 350.77387 321.66722 DYNA EXTERN> -1849.64777 -3701.70421 0.00000 -2545.22281 0.00000 DYNA PRESS> 0.00000 -1105.09060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816700 UPDECI: Nonbond update at step 816720 UPDECI: Nonbond update at step 816740 UPDECI: Nonbond update at step 816760 UPDECI: Nonbond update at step 816780 DYNA> 816800 1633.60000 -3806.44726 2021.85334 -5828.30060 296.32820 DYNA PROP> 21.01868 -3787.71313 2079.05853 18.73413 1523.43734 DYNA INTERN> 657.74754 966.57518 0.00000 396.22015 282.43095 DYNA EXTERN> -1847.18772 -3750.45415 0.00000 -2533.63255 0.00000 DYNA PRESS> 0.00000 -1015.62489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 816800 1633.60000 -3806.44726 2021.85334 -5828.30060 296.32820 DYNA PROP> 21.01868 -3787.56086 2079.05853 18.88640 1523.43734 DYNA INTERN> 657.74754 966.57518 0.00000 396.22015 282.43095 DYNA EXTERN> -1847.18772 -3750.45415 0.00000 -2533.63255 0.00000 DYNA PRESS> 0.00000 -1015.62489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816800 UPDECI: Nonbond update at step 816820 UPDECI: Nonbond update at step 816840 UPDECI: Nonbond update at step 816860 UPDECI: Nonbond update at step 816880 DYNA> 816900 1633.80000 -3806.42498 2042.08265 -5848.50763 299.29306 DYNA PROP> 20.87123 -3787.12613 2099.18471 19.29884 2604.20304 DYNA INTERN> 630.70955 975.54436 0.00000 372.36088 284.45591 DYNA EXTERN> -1847.34702 -3720.56086 0.00000 -2543.67045 0.00000 DYNA PRESS> 0.00000 -1736.13536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 816900 UPDECI: Nonbond update at step 816920 UPDECI: Nonbond update at step 816940 UPDECI: Nonbond update at step 816960 UPDECI: Nonbond update at step 816980 DYNA> 817000 1634.00000 -3805.05270 2020.10505 -5825.15775 296.07197 DYNA PROP> 20.81589 -3786.24473 2077.10797 18.80797 1151.72249 DYNA INTERN> 643.50469 963.62864 0.00000 383.22822 284.34645 DYNA EXTERN> -1831.87687 -3735.15539 0.00000 -2532.83349 0.00000 DYNA PRESS> 0.00000 -767.81499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1634.00000 -3807.79659 2029.18688 -5836.98347 297.40303 AVER PROP> 21.03475 -3788.73718 2086.36609 19.05941 2128.44547 AVER INTERN> 658.05901 942.77184 0.00000 367.10153 301.26214 AVER EXTERN> -1834.88007 -3719.20019 0.00000 -2552.09773 0.00000 AVER PRESS> 0.00000 -1418.96365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1634.00000 1.66234 24.07753 24.47000 3.52887 FLUC PROP> 0.19932 1.31700 23.52245 0.98247 836.54966 FLUC INTERN> 17.59603 21.16306 0.00000 15.45321 12.57944 FLUC EXTERN> 18.19267 23.20888 0.00000 11.88663 0.00000 FLUC PRESS> 0.00000 557.69977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.19724113E-03 4.19724113E-03 E AT STEP 0 : -3790.8379 -3790.8379 CORR. COEFFICIENT : 0.91999952 0.91999952 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 817000 1634.00000 -3805.05270 2020.10505 -5825.15775 296.07197 DYNA PROP> 20.81589 -3785.52239 2077.10797 19.53031 1151.72249 DYNA INTERN> 643.50469 963.62864 0.00000 383.22822 284.34645 DYNA EXTERN> -1831.87687 -3735.15539 0.00000 -2532.83349 0.00000 DYNA PRESS> 0.00000 -767.81499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817000 UPDECI: Nonbond update at step 817020 UPDECI: Nonbond update at step 817040 UPDECI: Nonbond update at step 817060 UPDECI: Nonbond update at step 817080 DYNA> 817100 1634.20000 -3805.18398 1985.95713 -5791.14111 291.06716 DYNA PROP> 21.16861 -3785.76915 2042.75238 19.41484 1938.08498 DYNA INTERN> 660.13828 962.21404 0.00000 394.00870 306.06397 DYNA EXTERN> -1868.33009 -3714.30828 0.00000 -2530.92772 0.00000 DYNA PRESS> 0.00000 -1292.05665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817100 UPDECI: Nonbond update at step 817120 UPDECI: Nonbond update at step 817140 UPDECI: Nonbond update at step 817160 UPDECI: Nonbond update at step 817180 DYNA> 817200 1634.40000 -3805.08788 2019.14193 -5824.22981 295.93081 DYNA PROP> 21.19065 -3785.72622 2076.76046 19.36165 1165.73959 DYNA INTERN> 675.78167 949.17471 0.00000 373.64981 298.97215 DYNA EXTERN> -1882.32081 -3705.12587 0.00000 -2534.36147 0.00000 DYNA PRESS> 0.00000 -777.15973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 817200 1634.40000 -3805.08788 2019.14193 -5824.22981 295.93081 DYNA PROP> 21.19065 -3792.89809 2076.76046 12.18979 1165.73959 DYNA INTERN> 675.78167 949.17471 0.00000 373.64981 298.97215 DYNA EXTERN> -1882.32081 -3705.12587 0.00000 -2534.36147 0.00000 DYNA PRESS> 0.00000 -777.15973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817200 UPDECI: Nonbond update at step 817220 UPDECI: Nonbond update at step 817240 UPDECI: Nonbond update at step 817260 UPDECI: Nonbond update at step 817280 DYNA> 817300 1634.60000 -3804.00518 2001.60732 -5805.61250 293.36089 DYNA PROP> 21.34138 -3785.38093 2060.13167 18.62425 2502.48695 DYNA INTERN> 693.69958 949.68630 0.00000 359.68578 290.61728 DYNA EXTERN> -1833.37628 -3731.03051 0.00000 -2534.89465 0.00000 DYNA PRESS> 0.00000 -1668.32464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817300 UPDECI: Nonbond update at step 817320 UPDECI: Nonbond update at step 817340 UPDECI: Nonbond update at step 817360 UPDECI: Nonbond update at step 817380 DYNA> 817400 1634.80000 -3803.53649 2007.95739 -5811.49387 294.29157 DYNA PROP> 21.69789 -3785.29082 2067.29180 18.24566 2730.07376 DYNA INTERN> 695.12409 938.19561 0.00000 368.65161 281.18814 DYNA EXTERN> -1873.03417 -3686.30985 0.00000 -2535.30930 0.00000 DYNA PRESS> 0.00000 -1820.04917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 817400 1634.80000 -3803.53649 2007.95739 -5811.49387 294.29157 DYNA PROP> 21.69789 -3782.18743 2067.29180 21.34906 2730.07376 DYNA INTERN> 695.12409 938.19561 0.00000 368.65161 281.18814 DYNA EXTERN> -1873.03417 -3686.30985 0.00000 -2535.30930 0.00000 DYNA PRESS> 0.00000 -1820.04917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817400 UPDECI: Nonbond update at step 817420 UPDECI: Nonbond update at step 817440 UPDECI: Nonbond update at step 817460 UPDECI: Nonbond update at step 817480 DYNA> 817500 1635.00000 -3801.74505 1955.95955 -5757.70459 286.67063 DYNA PROP> 21.71578 -3785.08665 2017.38852 16.65840 2222.72276 DYNA INTERN> 691.68046 959.40347 0.00000 385.25479 308.98270 DYNA EXTERN> -1869.81929 -3711.05692 0.00000 -2522.14980 0.00000 DYNA PRESS> 0.00000 -1481.81517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817500 UPDECI: Nonbond update at step 817520 UPDECI: Nonbond update at step 817540 UPDECI: Nonbond update at step 817560 UPDECI: Nonbond update at step 817580 DYNA> 817600 1635.20000 -3805.73839 2077.29443 -5883.03282 304.45380 DYNA PROP> 20.96285 -3784.79897 2134.08922 20.93942 2020.07201 DYNA INTERN> 649.02181 913.82459 0.00000 377.89537 283.22785 DYNA EXTERN> -1862.60377 -3717.71703 0.00000 -2526.68163 0.00000 DYNA PRESS> 0.00000 -1346.71467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 817600 1635.20000 -3805.73839 2077.29443 -5883.03282 304.45380 DYNA PROP> 20.96285 -3792.42109 2134.08922 13.31730 2020.07201 DYNA INTERN> 649.02181 913.82459 0.00000 377.89537 283.22785 DYNA EXTERN> -1862.60377 -3717.71703 0.00000 -2526.68163 0.00000 DYNA PRESS> 0.00000 -1346.71467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817600 UPDECI: Nonbond update at step 817620 UPDECI: Nonbond update at step 817640 UPDECI: Nonbond update at step 817660 UPDECI: Nonbond update at step 817680 DYNA> 817700 1635.40000 -3804.04561 2055.28490 -5859.33051 301.22802 DYNA PROP> 21.37349 -3784.44757 2113.79036 19.59804 1709.21118 DYNA INTERN> 667.96008 912.10309 0.00000 382.92722 298.39570 DYNA EXTERN> -1867.11264 -3721.84351 0.00000 -2531.76045 0.00000 DYNA PRESS> 0.00000 -1139.47412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817700 UPDECI: Nonbond update at step 817720 UPDECI: Nonbond update at step 817740 UPDECI: Nonbond update at step 817760 UPDECI: Nonbond update at step 817780 DYNA> 817800 1635.60000 -3805.33542 2066.12947 -5871.46489 302.81743 DYNA PROP> 21.26625 -3784.58466 2124.08420 20.75076 1287.49949 DYNA INTERN> 658.29706 910.69674 0.00000 391.70358 284.36112 DYNA EXTERN> -1840.81018 -3734.52930 0.00000 -2541.18392 0.00000 DYNA PRESS> 0.00000 -858.33299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 817800 1635.60000 -3805.33542 2066.12947 -5871.46489 302.81743 DYNA PROP> 21.26625 -3776.97631 2124.08420 28.35911 1287.49949 DYNA INTERN> 658.29706 910.69674 0.00000 391.70358 284.36112 DYNA EXTERN> -1840.81018 -3734.52930 0.00000 -2541.18392 0.00000 DYNA PRESS> 0.00000 -858.33299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817800 UPDECI: Nonbond update at step 817820 UPDECI: Nonbond update at step 817840 UPDECI: Nonbond update at step 817860 UPDECI: Nonbond update at step 817880 DYNA> 817900 1635.80000 -3806.08640 2023.34763 -5829.43403 296.54721 DYNA PROP> 21.03227 -3785.28033 2081.06932 20.80607 436.84711 DYNA INTERN> 635.55988 950.56704 0.00000 386.19543 309.06215 DYNA EXTERN> -1862.62107 -3713.96790 0.00000 -2534.22955 0.00000 DYNA PRESS> 0.00000 -291.23141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 817900 UPDECI: Nonbond update at step 817920 UPDECI: Nonbond update at step 817940 UPDECI: Nonbond update at step 817960 UPDECI: Nonbond update at step 817980 DYNA> 818000 1636.00000 -3805.01529 2022.07294 -5827.08823 296.36039 DYNA PROP> 21.44887 -3785.69028 2081.33042 19.32501 3040.77750 DYNA INTERN> 687.03375 888.90468 0.00000 401.11266 316.66044 DYNA EXTERN> -1853.82038 -3715.34111 0.00000 -2551.63826 0.00000 DYNA PRESS> 0.00000 -2027.18500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1636.00000 -3804.63446 2028.50421 -5833.13868 297.30297 AVER PROP> 21.25552 -3785.22436 2086.74276 19.41010 2050.16152 AVER INTERN> 666.03680 941.14720 0.00000 379.43872 298.99899 AVER EXTERN> -1863.60654 -3722.16248 0.00000 -2532.99136 0.00000 AVER PRESS> 0.00000 -1366.77434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1636.00000 1.18074 24.03835 24.73791 3.52313 FLUC PROP> 0.25037 0.50859 23.27306 1.23193 714.81376 FLUC INTERN> 18.97199 18.91450 0.00000 11.67585 11.71054 FLUC EXTERN> 18.70865 15.37598 0.00000 6.99040 0.00000 FLUC PRESS> 0.00000 476.54250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.41512536E-04 8.41512536E-04 E AT STEP 0 : -3785.6455 -3785.6455 CORR. COEFFICIENT : 0.47764293 0.47764293 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 818000 1636.00000 -3805.01529 2022.07294 -5827.08823 296.36039 DYNA PROP> 21.44887 -3790.68328 2081.33042 14.33201 3040.77750 DYNA INTERN> 687.03375 888.90468 0.00000 401.11266 316.66044 DYNA EXTERN> -1853.82038 -3715.34111 0.00000 -2551.63826 0.00000 DYNA PRESS> 0.00000 -2027.18500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818000 UPDECI: Nonbond update at step 818020 UPDECI: Nonbond update at step 818040 UPDECI: Nonbond update at step 818060 UPDECI: Nonbond update at step 818080 DYNA> 818100 1636.20000 -3804.53772 1998.29194 -5802.82966 292.87498 DYNA PROP> 21.52937 -3785.02440 2057.63705 19.51332 2196.10451 DYNA INTERN> 650.13450 958.72312 0.00000 375.94484 302.65559 DYNA EXTERN> -1840.39692 -3707.44869 0.00000 -2542.44209 0.00000 DYNA PRESS> 0.00000 -1464.06968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818100 UPDECI: Nonbond update at step 818120 UPDECI: Nonbond update at step 818140 UPDECI: Nonbond update at step 818160 UPDECI: Nonbond update at step 818180 DYNA> 818200 1636.40000 -3803.61746 2049.28835 -5852.90580 300.34915 DYNA PROP> 21.48583 -3785.15704 2109.49942 18.46042 809.63431 DYNA INTERN> 637.37977 975.34388 0.00000 345.99858 318.70966 DYNA EXTERN> -1861.28308 -3746.48388 0.00000 -2522.57073 0.00000 DYNA PRESS> 0.00000 -539.75621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 818200 1636.40000 -3803.61746 2049.28835 -5852.90580 300.34915 DYNA PROP> 21.48583 -3784.51137 2109.49942 19.10608 809.63431 DYNA INTERN> 637.37977 975.34388 0.00000 345.99858 318.70966 DYNA EXTERN> -1861.28308 -3746.48388 0.00000 -2522.57073 0.00000 DYNA PRESS> 0.00000 -539.75621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818200 UPDECI: Nonbond update at step 818220 UPDECI: Nonbond update at step 818240 UPDECI: Nonbond update at step 818260 UPDECI: Nonbond update at step 818280 DYNA> 818300 1636.60000 -3802.35141 2013.72480 -5816.07621 295.13686 DYNA PROP> 21.83946 -3784.48498 2075.03612 17.86643 2795.83013 DYNA INTERN> 712.22498 953.76184 0.00000 347.89383 314.83358 DYNA EXTERN> -1891.17264 -3720.58405 0.00000 -2533.03375 0.00000 DYNA PRESS> 0.00000 -1863.88676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818300 UPDECI: Nonbond update at step 818320 UPDECI: Nonbond update at step 818340 UPDECI: Nonbond update at step 818360 UPDECI: Nonbond update at step 818380 DYNA> 818400 1636.80000 -3803.38744 1980.17994 -5783.56737 290.22044 DYNA PROP> 21.61095 -3783.96294 2039.93320 19.42449 3539.06052 DYNA INTERN> 732.98489 943.70903 0.00000 384.22663 287.22892 DYNA EXTERN> -1853.16346 -3749.90655 0.00000 -2528.64683 0.00000 DYNA PRESS> 0.00000 -2359.37368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 818400 1636.80000 -3803.38744 1980.17994 -5783.56737 290.22044 DYNA PROP> 21.61095 -3782.79898 2039.93320 20.58846 3539.06052 DYNA INTERN> 732.98489 943.70903 0.00000 384.22663 287.22892 DYNA EXTERN> -1853.16346 -3749.90655 0.00000 -2528.64683 0.00000 DYNA PRESS> 0.00000 -2359.37368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818400 UPDECI: Nonbond update at step 818420 UPDECI: Nonbond update at step 818440 UPDECI: Nonbond update at step 818460 UPDECI: Nonbond update at step 818480 DYNA> 818500 1637.00000 -3805.05314 2075.98576 -5881.03890 304.26199 DYNA PROP> 21.26920 -3784.23648 2133.98853 20.81666 1383.41601 DYNA INTERN> 668.31580 943.69409 0.00000 357.35412 291.20406 DYNA EXTERN> -1868.65603 -3745.89022 0.00000 -2527.06072 0.00000 DYNA PRESS> 0.00000 -922.27734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818500 UPDECI: Nonbond update at step 818520 UPDECI: Nonbond update at step 818540 UPDECI: Nonbond update at step 818560 UPDECI: Nonbond update at step 818580 DYNA> 818600 1637.20000 -3805.17735 2035.17133 -5840.34868 298.28012 DYNA PROP> 21.12713 -3784.84885 2093.44524 20.32851 2303.18061 DYNA INTERN> 668.43416 958.04091 0.00000 367.93304 305.91450 DYNA EXTERN> -1861.47590 -3750.41118 0.00000 -2528.78421 0.00000 DYNA PRESS> 0.00000 -1535.45374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 818600 1637.20000 -3805.17735 2035.17133 -5840.34868 298.28012 DYNA PROP> 21.12713 -3784.13526 2093.44524 21.04209 2303.18061 DYNA INTERN> 668.43416 958.04091 0.00000 367.93304 305.91450 DYNA EXTERN> -1861.47590 -3750.41118 0.00000 -2528.78421 0.00000 DYNA PRESS> 0.00000 -1535.45374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818600 UPDECI: Nonbond update at step 818620 UPDECI: Nonbond update at step 818640 UPDECI: Nonbond update at step 818660 UPDECI: Nonbond update at step 818680 DYNA> 818700 1637.40000 -3802.99177 2002.06059 -5805.05236 293.42732 DYNA PROP> 21.81191 -3784.74789 2062.90612 18.24388 769.82871 DYNA INTERN> 699.47560 960.23049 0.00000 373.91473 307.69643 DYNA EXTERN> -1862.00677 -3761.51165 0.00000 -2522.85119 0.00000 DYNA PRESS> 0.00000 -513.21914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818700 UPDECI: Nonbond update at step 818720 UPDECI: Nonbond update at step 818740 UPDECI: Nonbond update at step 818760 UPDECI: Nonbond update at step 818780 DYNA> 818800 1637.60000 -3804.76048 2026.15242 -5830.91290 296.95829 DYNA PROP> 21.44419 -3784.61347 2085.11264 20.14700 2392.30657 DYNA INTERN> 682.03093 933.45808 0.00000 371.62016 312.93814 DYNA EXTERN> -1855.15777 -3744.86141 0.00000 -2530.94102 0.00000 DYNA PRESS> 0.00000 -1594.87105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 818800 1637.60000 -3804.76048 2026.15242 -5830.91290 296.95829 DYNA PROP> 21.44419 -3782.27288 2085.11264 22.48759 2392.30657 DYNA INTERN> 682.03093 933.45808 0.00000 371.62016 312.93814 DYNA EXTERN> -1855.15777 -3744.86141 0.00000 -2530.94102 0.00000 DYNA PRESS> 0.00000 -1594.87105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818800 UPDECI: Nonbond update at step 818820 UPDECI: Nonbond update at step 818840 UPDECI: Nonbond update at step 818860 UPDECI: Nonbond update at step 818880 DYNA> 818900 1637.80000 -3803.55395 2032.98708 -5836.54103 297.95999 DYNA PROP> 21.56403 -3784.41707 2092.95717 19.13688 1713.76446 DYNA INTERN> 675.05375 958.64940 0.00000 368.70472 309.34409 DYNA EXTERN> -1863.06223 -3756.17467 0.00000 -2529.05608 0.00000 DYNA PRESS> 0.00000 -1142.50964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 818900 UPDECI: Nonbond update at step 818920 UPDECI: Nonbond update at step 818940 UPDECI: Nonbond update at step 818960 UPDECI: Nonbond update at step 818980 DYNA> 819000 1638.00000 -3804.38007 2028.42472 -5832.80479 297.29132 DYNA PROP> 21.20944 -3784.36651 2087.07516 20.01356 2048.40658 DYNA INTERN> 655.17276 949.77071 0.00000 360.31270 316.34135 DYNA EXTERN> -1865.34721 -3722.60166 0.00000 -2526.45343 0.00000 DYNA PRESS> 0.00000 -1365.60438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1638.00000 -3804.31328 2035.26572 -5839.57901 298.29396 AVER PROP> 21.41534 -3784.57802 2094.47435 19.73527 2087.69850 AVER INTERN> 675.22212 938.50436 0.00000 369.00897 303.84893 AVER EXTERN> -1863.64627 -3732.06470 0.00000 -2530.45243 0.00000 AVER PRESS> 0.00000 -1391.79900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1638.00000 1.17576 24.63914 25.27257 3.61118 FLUC PROP> 0.21833 0.49699 24.05016 1.18140 760.45173 FLUC INTERN> 18.18591 21.73487 0.00000 12.67066 11.56612 FLUC EXTERN> 17.43893 21.05780 0.00000 8.93631 0.00000 FLUC PRESS> 0.00000 506.96782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.12861878E-04 7.12861878E-04 E AT STEP 0 : -3784.9348 -3784.9348 CORR. COEFFICIENT : 0.41406075 0.41406075 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 819000 1638.00000 -3804.38007 2028.42472 -5832.80479 297.29132 DYNA PROP> 21.20944 -3793.05404 2087.07516 11.32604 2048.40658 DYNA INTERN> 655.17276 949.77071 0.00000 360.31270 316.34135 DYNA EXTERN> -1865.34721 -3722.60166 0.00000 -2526.45343 0.00000 DYNA PRESS> 0.00000 -1365.60438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819000 UPDECI: Nonbond update at step 819020 UPDECI: Nonbond update at step 819040 UPDECI: Nonbond update at step 819060 UPDECI: Nonbond update at step 819080 DYNA> 819100 1638.20000 -3806.85790 2042.39812 -5849.25602 299.33930 DYNA PROP> 21.09653 -3785.20888 2100.04146 21.64902 2639.93880 DYNA INTERN> 662.99449 930.92368 0.00000 376.85487 320.15640 DYNA EXTERN> -1901.38975 -3705.91602 0.00000 -2532.87969 0.00000 DYNA PRESS> 0.00000 -1759.95920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819100 UPDECI: Nonbond update at step 819120 UPDECI: Nonbond update at step 819140 UPDECI: Nonbond update at step 819160 UPDECI: Nonbond update at step 819180 DYNA> 819200 1638.40000 -3804.77072 2008.06543 -5812.83615 294.30741 DYNA PROP> 21.37115 -3784.69393 2067.34282 20.07678 1626.79236 DYNA INTERN> 674.51830 973.09248 0.00000 382.35144 310.52232 DYNA EXTERN> -1878.72258 -3727.16497 0.00000 -2547.43314 0.00000 DYNA PRESS> 0.00000 -1084.52824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 819200 1638.40000 -3804.77072 2008.06543 -5812.83615 294.30741 DYNA PROP> 21.37115 -3781.78959 2067.34282 22.98113 1626.79236 DYNA INTERN> 674.51830 973.09248 0.00000 382.35144 310.52232 DYNA EXTERN> -1878.72258 -3727.16497 0.00000 -2547.43314 0.00000 DYNA PRESS> 0.00000 -1084.52824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819200 UPDECI: Nonbond update at step 819220 UPDECI: Nonbond update at step 819240 UPDECI: Nonbond update at step 819260 UPDECI: Nonbond update at step 819280 DYNA> 819300 1638.60000 -3804.11647 2030.19578 -5834.31225 297.55089 DYNA PROP> 21.31246 -3785.20940 2090.23564 18.90707 3189.57782 DYNA INTERN> 649.96905 964.07744 0.00000 380.00553 328.43167 DYNA EXTERN> -1865.18115 -3737.74171 0.00000 -2553.87309 0.00000 DYNA PRESS> 0.00000 -2126.38521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819300 UPDECI: Nonbond update at step 819320 UPDECI: Nonbond update at step 819340 UPDECI: Nonbond update at step 819360 UPDECI: Nonbond update at step 819380 DYNA> 819400 1638.80000 -3805.68568 2049.63467 -5855.32035 300.39991 DYNA PROP> 21.30215 -3784.76581 2108.00080 20.91987 2213.22244 DYNA INTERN> 668.43336 923.07113 0.00000 371.58586 309.48037 DYNA EXTERN> -1871.73388 -3707.66835 0.00000 -2548.48885 0.00000 DYNA PRESS> 0.00000 -1475.48163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 819400 1638.80000 -3805.68568 2049.63467 -5855.32035 300.39991 DYNA PROP> 21.30215 -3792.03127 2108.00080 13.65441 2213.22244 DYNA INTERN> 668.43336 923.07113 0.00000 371.58586 309.48037 DYNA EXTERN> -1871.73388 -3707.66835 0.00000 -2548.48885 0.00000 DYNA PRESS> 0.00000 -1475.48163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819400 UPDECI: Nonbond update at step 819420 UPDECI: Nonbond update at step 819440 UPDECI: Nonbond update at step 819460 UPDECI: Nonbond update at step 819480 DYNA> 819500 1639.00000 -3804.71844 2019.08591 -5823.80435 295.92260 DYNA PROP> 21.54225 -3784.88935 2078.43073 19.82909 2331.31220 DYNA INTERN> 689.71655 917.47225 0.00000 391.68921 338.07521 DYNA EXTERN> -1862.02082 -3771.80895 0.00000 -2526.92780 0.00000 DYNA PRESS> 0.00000 -1554.20813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819500 UPDECI: Nonbond update at step 819520 UPDECI: Nonbond update at step 819540 UPDECI: Nonbond update at step 819560 UPDECI: Nonbond update at step 819580 DYNA> 819600 1639.20000 -3805.78633 2052.38789 -5858.17422 300.80343 DYNA PROP> 21.34460 -3785.01297 2111.21315 20.77336 1952.44737 DYNA INTERN> 662.70328 940.22392 0.00000 371.06821 292.46077 DYNA EXTERN> -1853.05971 -3734.86785 0.00000 -2536.70285 0.00000 DYNA PRESS> 0.00000 -1301.63158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 819600 1639.20000 -3805.78633 2052.38789 -5858.17422 300.80343 DYNA PROP> 21.34460 -3786.57097 2111.21315 19.21536 1952.44737 DYNA INTERN> 662.70328 940.22392 0.00000 371.06821 292.46077 DYNA EXTERN> -1853.05971 -3734.86785 0.00000 -2536.70285 0.00000 DYNA PRESS> 0.00000 -1301.63158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819600 UPDECI: Nonbond update at step 819620 UPDECI: Nonbond update at step 819640 UPDECI: Nonbond update at step 819660 UPDECI: Nonbond update at step 819680 DYNA> 819700 1639.40000 -3806.48239 2016.16861 -5822.65099 295.49503 DYNA PROP> 21.19127 -3785.24367 2074.62224 21.23872 1167.07478 DYNA INTERN> 667.36530 961.11991 0.00000 371.18605 312.01900 DYNA EXTERN> -1879.61526 -3701.76763 0.00000 -2552.95837 0.00000 DYNA PRESS> 0.00000 -778.04985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819700 UPDECI: Nonbond update at step 819720 UPDECI: Nonbond update at step 819740 UPDECI: Nonbond update at step 819760 UPDECI: Nonbond update at step 819780 DYNA> 819800 1639.60000 -3805.72200 2017.25848 -5822.98048 295.65477 DYNA PROP> 21.40072 -3785.57957 2076.57576 20.14243 1940.51064 DYNA INTERN> 676.92074 949.72336 0.00000 373.35530 296.36343 DYNA EXTERN> -1854.11693 -3721.46173 0.00000 -2543.76466 0.00000 DYNA PRESS> 0.00000 -1293.67376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 819800 1639.60000 -3805.72200 2017.25848 -5822.98048 295.65477 DYNA PROP> 21.40072 -3783.15111 2076.57576 22.57089 1940.51064 DYNA INTERN> 676.92074 949.72336 0.00000 373.35530 296.36343 DYNA EXTERN> -1854.11693 -3721.46173 0.00000 -2543.76466 0.00000 DYNA PRESS> 0.00000 -1293.67376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819800 UPDECI: Nonbond update at step 819820 UPDECI: Nonbond update at step 819840 UPDECI: Nonbond update at step 819860 UPDECI: Nonbond update at step 819880 DYNA> 819900 1639.80000 -3806.30503 2056.70972 -5863.01475 301.43685 DYNA PROP> 21.32920 -3784.47162 2115.03833 21.83340 2397.73816 DYNA INTERN> 690.06441 891.48897 0.00000 370.12961 308.44373 DYNA EXTERN> -1818.44170 -3771.99216 0.00000 -2532.70761 0.00000 DYNA PRESS> 0.00000 -1598.49211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 819900 UPDECI: Nonbond update at step 819920 UPDECI: Nonbond update at step 819940 UPDECI: Nonbond update at step 819960 UPDECI: Nonbond update at step 819980 DYNA> 820000 1640.00000 -3804.52414 2019.43052 -5823.95467 295.97311 DYNA PROP> 21.47357 -3783.73100 2078.96747 20.79314 3188.37149 DYNA INTERN> 695.06890 921.67405 0.00000 358.43956 307.43601 DYNA EXTERN> -1848.94418 -3734.42131 0.00000 -2523.20770 0.00000 DYNA PRESS> 0.00000 -2125.58099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1640.00000 -3804.76947 2030.68549 -5835.45497 297.62267 AVER PROP> 21.47727 -3784.91832 2090.23392 19.85115 2097.15714 AVER INTERN> 675.96674 931.01324 0.00000 378.69285 309.57240 AVER EXTERN> -1856.54636 -3735.29859 0.00000 -2538.85524 0.00000 AVER PRESS> 0.00000 -1398.10476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1640.00000 1.16897 25.13997 25.84920 3.68458 FLUC PROP> 0.22249 0.45758 24.48205 1.19961 780.58590 FLUC INTERN> 16.57205 21.35173 0.00000 11.47821 11.77157 FLUC EXTERN> 22.49557 23.22569 0.00000 9.95996 0.00000 FLUC PRESS> 0.00000 520.39060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.14004628E-04 2.14004628E-04 E AT STEP 0 : -3785.0254 -3785.0254 CORR. COEFFICIENT : 0.13500866 0.13500866 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 820000 1640.00000 -3804.52414 2019.43052 -5823.95467 295.97311 DYNA PROP> 21.47357 -3787.12905 2078.96747 17.39509 3188.37149 DYNA INTERN> 695.06890 921.67405 0.00000 358.43956 307.43601 DYNA EXTERN> -1848.94418 -3734.42131 0.00000 -2523.20770 0.00000 DYNA PRESS> 0.00000 -2125.58099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820000 UPDECI: Nonbond update at step 820020 UPDECI: Nonbond update at step 820040 UPDECI: Nonbond update at step 820060 UPDECI: Nonbond update at step 820080 DYNA> 820100 1640.20000 -3804.40435 2009.90571 -5814.31006 294.57713 DYNA PROP> 21.68224 -3783.72268 2069.57700 20.68167 2311.59395 DYNA INTERN> 705.64580 942.40418 0.00000 371.43063 282.50304 DYNA EXTERN> -1847.17535 -3739.35037 0.00000 -2529.76800 0.00000 DYNA PRESS> 0.00000 -1541.06263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820100 UPDECI: Nonbond update at step 820120 UPDECI: Nonbond update at step 820140 UPDECI: Nonbond update at step 820160 UPDECI: Nonbond update at step 820180 DYNA> 820200 1640.40000 -3803.99193 1996.23956 -5800.23149 292.57418 DYNA PROP> 21.62870 -3784.56991 2057.30423 19.42202 2578.48707 DYNA INTERN> 676.03541 980.24846 0.00000 381.80690 301.46101 DYNA EXTERN> -1840.18469 -3752.52721 0.00000 -2547.07138 0.00000 DYNA PRESS> 0.00000 -1718.99138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 820200 1640.40000 -3803.99193 1996.23956 -5800.23149 292.57418 DYNA PROP> 21.62870 -3781.47705 2057.30423 22.51488 2578.48707 DYNA INTERN> 676.03541 980.24846 0.00000 381.80690 301.46101 DYNA EXTERN> -1840.18469 -3752.52721 0.00000 -2547.07138 0.00000 DYNA PRESS> 0.00000 -1718.99138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820200 UPDECI: Nonbond update at step 820220 UPDECI: Nonbond update at step 820240 UPDECI: Nonbond update at step 820260 UPDECI: Nonbond update at step 820280 DYNA> 820300 1640.60000 -3806.32881 2036.57544 -5842.90425 298.48591 DYNA PROP> 21.49202 -3785.35370 2096.07963 20.97511 1922.76503 DYNA INTERN> 692.93023 928.98614 0.00000 392.37509 294.69049 DYNA EXTERN> -1857.44594 -3737.08093 0.00000 -2557.35934 0.00000 DYNA PRESS> 0.00000 -1281.84335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820300 UPDECI: Nonbond update at step 820320 UPDECI: Nonbond update at step 820340 UPDECI: Nonbond update at step 820360 UPDECI: Nonbond update at step 820380 DYNA> 820400 1640.80000 -3804.80098 2007.74517 -5812.54615 294.26047 DYNA PROP> 21.58531 -3785.53367 2068.35427 19.26732 1910.19388 DYNA INTERN> 684.87377 961.46879 0.00000 374.53662 306.16149 DYNA EXTERN> -1847.83677 -3747.53776 0.00000 -2544.21229 0.00000 DYNA PRESS> 0.00000 -1273.46258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 820400 1640.80000 -3804.80098 2007.74517 -5812.54615 294.26047 DYNA PROP> 21.58531 -3781.50175 2068.35427 23.29924 1910.19388 DYNA INTERN> 684.87377 961.46879 0.00000 374.53662 306.16149 DYNA EXTERN> -1847.83677 -3747.53776 0.00000 -2544.21229 0.00000 DYNA PRESS> 0.00000 -1273.46258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820400 UPDECI: Nonbond update at step 820420 UPDECI: Nonbond update at step 820440 UPDECI: Nonbond update at step 820460 UPDECI: Nonbond update at step 820480 DYNA> 820500 1641.00000 -3804.31728 1996.40666 -5800.72394 292.59867 DYNA PROP> 21.65715 -3785.33597 2057.10697 18.98131 840.04177 DYNA INTERN> 687.31793 935.52500 0.00000 384.45981 295.81467 DYNA EXTERN> -1820.17701 -3724.47708 0.00000 -2559.18727 0.00000 DYNA PRESS> 0.00000 -560.02784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820500 UPDECI: Nonbond update at step 820520 UPDECI: Nonbond update at step 820540 UPDECI: Nonbond update at step 820560 UPDECI: Nonbond update at step 820580 DYNA> 820600 1641.20000 -3804.79721 2038.47399 -5843.27120 298.76417 DYNA PROP> 21.18792 -3784.27829 2097.55276 20.51892 1296.85867 DYNA INTERN> 646.97913 938.16462 0.00000 390.54307 303.35966 DYNA EXTERN> -1835.66106 -3743.56940 0.00000 -2543.08723 0.00000 DYNA PRESS> 0.00000 -864.57245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 820600 1641.20000 -3804.79721 2038.47399 -5843.27120 298.76417 DYNA PROP> 21.18792 -3779.66600 2097.55276 25.13121 1296.85867 DYNA INTERN> 646.97913 938.16462 0.00000 390.54307 303.35966 DYNA EXTERN> -1835.66106 -3743.56940 0.00000 -2543.08723 0.00000 DYNA PRESS> 0.00000 -864.57245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820600 UPDECI: Nonbond update at step 820620 UPDECI: Nonbond update at step 820640 UPDECI: Nonbond update at step 820660 UPDECI: Nonbond update at step 820680 DYNA> 820700 1641.40000 -3804.46255 2032.36004 -5836.82260 297.86809 DYNA PROP> 21.57812 -3784.55768 2091.59257 19.90487 1990.54214 DYNA INTERN> 697.95986 925.80390 0.00000 358.09467 306.44604 DYNA EXTERN> -1852.83778 -3737.77868 0.00000 -2534.51061 0.00000 DYNA PRESS> 0.00000 -1327.02809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820700 UPDECI: Nonbond update at step 820720 UPDECI: Nonbond update at step 820740 UPDECI: Nonbond update at step 820760 UPDECI: Nonbond update at step 820780 DYNA> 820800 1641.60000 -3805.01274 2035.40081 -5840.41355 298.31376 DYNA PROP> 21.32196 -3784.34544 2094.39685 20.66730 2753.93515 DYNA INTERN> 675.11142 984.63623 0.00000 355.38118 307.10817 DYNA EXTERN> -1881.86756 -3739.68352 0.00000 -2541.09947 0.00000 DYNA PRESS> 0.00000 -1835.95677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 820800 1641.60000 -3805.01274 2035.40081 -5840.41355 298.31376 DYNA PROP> 21.32196 -3791.41204 2094.39685 13.60070 2753.93515 DYNA INTERN> 675.11142 984.63623 0.00000 355.38118 307.10817 DYNA EXTERN> -1881.86756 -3739.68352 0.00000 -2541.09947 0.00000 DYNA PRESS> 0.00000 -1835.95677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820800 UPDECI: Nonbond update at step 820820 UPDECI: Nonbond update at step 820840 UPDECI: Nonbond update at step 820860 UPDECI: Nonbond update at step 820880 DYNA> 820900 1641.80000 -3804.81917 2026.52682 -5831.34599 297.01316 DYNA PROP> 21.37641 -3783.93554 2085.25099 20.88363 2509.39656 DYNA INTERN> 669.90099 929.16606 0.00000 367.02617 298.75654 DYNA EXTERN> -1830.41101 -3723.67636 0.00000 -2542.10838 0.00000 DYNA PRESS> 0.00000 -1672.93104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 820900 UPDECI: Nonbond update at step 820920 UPDECI: Nonbond update at step 820940 UPDECI: Nonbond update at step 820960 UPDECI: Nonbond update at step 820980 DYNA> 821000 1642.00000 -3803.58136 2099.63199 -5903.21335 307.72765 DYNA PROP> 21.23581 -3784.16792 2158.66943 19.41344 2169.97314 DYNA INTERN> 652.19159 926.37379 0.00000 366.39932 285.75060 DYNA EXTERN> -1880.27064 -3707.01085 0.00000 -2546.64716 0.00000 DYNA PRESS> 0.00000 -1446.64876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1642.00000 -3804.45194 2029.98112 -5834.43305 297.51943 AVER PROP> 21.52754 -3784.51971 2089.77431 19.93223 2126.06086 AVER INTERN> 678.86973 940.81451 0.00000 375.29223 301.41344 AVER EXTERN> -1849.35570 -3737.35068 0.00000 -2544.11659 0.00000 AVER PRESS> 0.00000 -1417.37391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1642.00000 1.24589 24.27396 25.01455 3.55766 FLUC PROP> 0.22166 0.62495 23.56277 1.15342 695.46783 FLUC INTERN> 18.29469 19.97377 0.00000 12.86822 11.80163 FLUC EXTERN> 19.14237 19.01649 0.00000 9.83373 0.00000 FLUC PRESS> 0.00000 463.64522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60717936E-04 1.60717936E-04 E AT STEP 0 : -3784.6001 -3784.6001 CORR. COEFFICIENT : 7.42388890E-02 7.42388890E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 821000 1642.00000 -3803.58136 2099.63199 -5903.21335 307.72765 DYNA PROP> 21.23581 -3782.41482 2158.66943 21.16654 2169.97314 DYNA INTERN> 652.19159 926.37379 0.00000 366.39932 285.75060 DYNA EXTERN> -1880.27064 -3707.01085 0.00000 -2546.64716 0.00000 DYNA PRESS> 0.00000 -1446.64876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821000 UPDECI: Nonbond update at step 821020 UPDECI: Nonbond update at step 821040 UPDECI: Nonbond update at step 821060 UPDECI: Nonbond update at step 821080 DYNA> 821100 1642.20000 -3804.22440 2046.82493 -5851.04933 299.98810 DYNA PROP> 21.58150 -3783.81655 2105.15575 20.40785 2708.40763 DYNA INTERN> 708.97944 900.08332 0.00000 359.88911 296.18247 DYNA EXTERN> -1867.50723 -3705.00819 0.00000 -2543.66824 0.00000 DYNA PRESS> 0.00000 -1805.60509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821100 UPDECI: Nonbond update at step 821120 UPDECI: Nonbond update at step 821140 UPDECI: Nonbond update at step 821160 UPDECI: Nonbond update at step 821180 DYNA> 821200 1642.40000 -3803.04372 2021.80323 -5824.84695 296.32086 DYNA PROP> 21.36669 -3782.90140 2080.37070 20.14232 2164.06245 DYNA INTERN> 673.40400 945.53610 0.00000 383.63410 303.75897 DYNA EXTERN> -1840.52315 -3748.15832 0.00000 -2542.49865 0.00000 DYNA PRESS> 0.00000 -1442.70830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 821200 1642.40000 -3803.04372 2021.80323 -5824.84695 296.32086 DYNA PROP> 21.36669 -3784.64905 2080.37070 18.39467 2164.06245 DYNA INTERN> 673.40400 945.53610 0.00000 383.63410 303.75897 DYNA EXTERN> -1840.52315 -3748.15832 0.00000 -2542.49865 0.00000 DYNA PRESS> 0.00000 -1442.70830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821200 UPDECI: Nonbond update at step 821220 UPDECI: Nonbond update at step 821240 UPDECI: Nonbond update at step 821260 UPDECI: Nonbond update at step 821280 DYNA> 821300 1642.60000 -3803.56338 2047.68098 -5851.24436 300.11357 DYNA PROP> 21.15505 -3782.71373 2105.15119 20.84965 1929.78123 DYNA INTERN> 657.23083 966.01207 0.00000 348.84814 284.17324 DYNA EXTERN> -1837.90677 -3727.40763 0.00000 -2542.19423 0.00000 DYNA PRESS> 0.00000 -1286.52082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821300 UPDECI: Nonbond update at step 821320 UPDECI: Nonbond update at step 821340 UPDECI: Nonbond update at step 821360 UPDECI: Nonbond update at step 821380 DYNA> 821400 1642.80000 -3802.94124 2029.76025 -5832.70148 297.48706 DYNA PROP> 21.25836 -3782.83200 2087.95353 20.10923 3462.04422 DYNA INTERN> 670.05836 958.95956 0.00000 376.38407 300.77540 DYNA EXTERN> -1884.81863 -3700.90487 0.00000 -2553.15537 0.00000 DYNA PRESS> 0.00000 -2308.02948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 821400 1642.80000 -3802.94124 2029.76025 -5832.70148 297.48706 DYNA PROP> 21.25836 -3779.71300 2087.95353 23.22824 3462.04422 DYNA INTERN> 670.05836 958.95956 0.00000 376.38407 300.77540 DYNA EXTERN> -1884.81863 -3700.90487 0.00000 -2553.15537 0.00000 DYNA PRESS> 0.00000 -2308.02948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821400 UPDECI: Nonbond update at step 821420 UPDECI: Nonbond update at step 821440 UPDECI: Nonbond update at step 821460 UPDECI: Nonbond update at step 821480 DYNA> 821500 1643.00000 -3801.92843 2041.75215 -5843.68057 299.24462 DYNA PROP> 21.28377 -3782.20412 2100.36402 19.72431 1999.87251 DYNA INTERN> 685.54854 959.84207 0.00000 352.48793 296.08860 DYNA EXTERN> -1877.31972 -3714.99760 0.00000 -2545.33040 0.00000 DYNA PRESS> 0.00000 -1333.24834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821500 UPDECI: Nonbond update at step 821520 UPDECI: Nonbond update at step 821540 UPDECI: Nonbond update at step 821560 UPDECI: Nonbond update at step 821580 DYNA> 821600 1643.20000 -3801.51832 1989.21463 -5790.73296 291.54459 DYNA PROP> 21.77140 -3781.67122 2048.98276 19.84710 1211.22417 DYNA INTERN> 705.37611 911.87093 0.00000 376.49552 301.88369 DYNA EXTERN> -1851.03469 -3703.40233 0.00000 -2531.92219 0.00000 DYNA PRESS> 0.00000 -807.48278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 821600 1643.20000 -3801.51832 1989.21463 -5790.73296 291.54459 DYNA PROP> 21.77140 -3782.30159 2048.98276 19.21674 1211.22417 DYNA INTERN> 705.37611 911.87093 0.00000 376.49552 301.88369 DYNA EXTERN> -1851.03469 -3703.40233 0.00000 -2531.92219 0.00000 DYNA PRESS> 0.00000 -807.48278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821600 UPDECI: Nonbond update at step 821620 UPDECI: Nonbond update at step 821640 UPDECI: Nonbond update at step 821660 UPDECI: Nonbond update at step 821680 DYNA> 821700 1643.40000 -3799.73209 2010.85853 -5810.59062 294.71677 DYNA PROP> 21.96505 -3781.16984 2072.64812 18.56225 1736.54005 DYNA INTERN> 699.05526 937.94888 0.00000 379.85511 295.34302 DYNA EXTERN> -1845.59289 -3756.45248 0.00000 -2520.74752 0.00000 DYNA PRESS> 0.00000 -1157.69337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821700 UPDECI: Nonbond update at step 821720 UPDECI: Nonbond update at step 821740 UPDECI: Nonbond update at step 821760 UPDECI: Nonbond update at step 821780 DYNA> 821800 1643.60000 -3799.34577 2023.86426 -5823.21004 296.62293 DYNA PROP> 21.69586 -3779.93615 2084.65042 19.40962 1598.29244 DYNA INTERN> 678.75970 958.05555 0.00000 396.48274 291.96937 DYNA EXTERN> -1895.63329 -3742.83154 0.00000 -2510.01257 0.00000 DYNA PRESS> 0.00000 -1065.52829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 821800 1643.60000 -3799.34577 2023.86426 -5823.21004 296.62293 DYNA PROP> 21.69586 -3774.96894 2084.65042 24.37683 1598.29244 DYNA INTERN> 678.75970 958.05555 0.00000 396.48274 291.96937 DYNA EXTERN> -1895.63329 -3742.83154 0.00000 -2510.01257 0.00000 DYNA PRESS> 0.00000 -1065.52829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821800 UPDECI: Nonbond update at step 821820 UPDECI: Nonbond update at step 821840 UPDECI: Nonbond update at step 821860 UPDECI: Nonbond update at step 821880 DYNA> 821900 1643.80000 -3800.59339 2009.20920 -5809.80259 294.47504 DYNA PROP> 21.62929 -3780.58547 2069.23931 20.00792 1704.76919 DYNA INTERN> 677.24418 958.14974 0.00000 367.54175 284.06367 DYNA EXTERN> -1834.53721 -3750.07367 0.00000 -2512.19105 0.00000 DYNA PRESS> 0.00000 -1136.51279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 821900 UPDECI: Nonbond update at step 821920 UPDECI: Nonbond update at step 821940 UPDECI: Nonbond update at step 821960 UPDECI: Nonbond update at step 821980 DYNA> 822000 1644.00000 -3799.59930 2022.67141 -5822.27071 296.44810 DYNA PROP> 22.07553 -3781.37387 2084.81213 18.22543 1212.48362 DYNA INTERN> 713.38234 922.18748 0.00000 374.66872 307.83499 DYNA EXTERN> -1869.77998 -3765.05906 0.00000 -2505.50520 0.00000 DYNA PRESS> 0.00000 -808.32242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1644.00000 -3801.80971 2032.18682 -5833.99653 297.84271 AVER PROP> 21.49616 -3782.03431 2091.52052 19.77540 2082.82421 AVER INTERN> 678.47222 934.37226 0.00000 374.92199 299.13734 AVER EXTERN> -1858.02173 -3731.33287 0.00000 -2531.54574 0.00000 AVER PRESS> 0.00000 -1388.54948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1644.00000 1.42522 24.79143 25.44214 3.63350 FLUC PROP> 0.23755 1.19115 24.16807 1.10986 784.59307 FLUC INTERN> 19.03027 20.84614 0.00000 11.74964 11.92901 FLUC EXTERN> 24.13129 21.60665 0.00000 14.18661 0.00000 FLUC PRESS> 0.00000 523.06204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.71891588E-03 3.71891588E-03 E AT STEP 0 : -3783.8956 -3783.8956 CORR. COEFFICIENT : 0.90127508 0.90127508 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 822000 1644.00000 -3799.59930 2022.67141 -5822.27071 296.44810 DYNA PROP> 22.07553 -3777.81694 2084.81213 21.78236 1212.48362 DYNA INTERN> 713.38234 922.18748 0.00000 374.66872 307.83499 DYNA EXTERN> -1869.77998 -3765.05906 0.00000 -2505.50520 0.00000 DYNA PRESS> 0.00000 -808.32242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822000 UPDECI: Nonbond update at step 822020 UPDECI: Nonbond update at step 822040 UPDECI: Nonbond update at step 822060 UPDECI: Nonbond update at step 822080 DYNA> 822100 1644.20000 -3802.76730 2073.75386 -5876.52116 303.93488 DYNA PROP> 21.21218 -3781.61732 2132.23089 21.14998 2015.06674 DYNA INTERN> 640.56626 951.53343 0.00000 384.82281 306.95379 DYNA EXTERN> -1898.77651 -3744.58902 0.00000 -2517.03193 0.00000 DYNA PRESS> 0.00000 -1343.37783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822100 UPDECI: Nonbond update at step 822120 UPDECI: Nonbond update at step 822140 UPDECI: Nonbond update at step 822160 UPDECI: Nonbond update at step 822180 DYNA> 822200 1644.40000 -3801.94895 1995.66831 -5797.61726 292.49045 DYNA PROP> 21.67208 -3782.94017 2056.70015 19.00879 781.20037 DYNA INTERN> 682.66503 972.24791 0.00000 376.26175 298.96232 DYNA EXTERN> -1850.48616 -3755.75730 0.00000 -2521.51080 0.00000 DYNA PRESS> 0.00000 -520.80024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 822200 1644.40000 -3801.94895 1995.66831 -5797.61726 292.49045 DYNA PROP> 21.67208 -3772.57179 2056.70015 29.37716 781.20037 DYNA INTERN> 682.66503 972.24791 0.00000 376.26175 298.96232 DYNA EXTERN> -1850.48616 -3755.75730 0.00000 -2521.51080 0.00000 DYNA PRESS> 0.00000 -520.80024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822200 UPDECI: Nonbond update at step 822220 UPDECI: Nonbond update at step 822240 UPDECI: Nonbond update at step 822260 UPDECI: Nonbond update at step 822280 DYNA> 822300 1644.60000 -3804.25658 2029.28476 -5833.54134 297.41737 DYNA PROP> 21.42094 -3782.99622 2088.05679 21.26036 3197.71722 DYNA INTERN> 671.61346 916.17826 0.00000 388.20762 337.73515 DYNA EXTERN> -1884.23949 -3735.15908 0.00000 -2527.87726 0.00000 DYNA PRESS> 0.00000 -2131.81148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822300 UPDECI: Nonbond update at step 822320 UPDECI: Nonbond update at step 822340 UPDECI: Nonbond update at step 822360 UPDECI: Nonbond update at step 822380 DYNA> 822400 1644.80000 -3803.44723 2064.18647 -5867.63370 302.53266 DYNA PROP> 21.47372 -3783.07483 2123.59423 20.37240 2011.73180 DYNA INTERN> 638.80505 948.48515 0.00000 347.23935 309.83317 DYNA EXTERN> -1822.44205 -3755.83678 0.00000 -2533.71759 0.00000 DYNA PRESS> 0.00000 -1341.15454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 822400 1644.80000 -3803.44723 2064.18647 -5867.63370 302.53266 DYNA PROP> 21.47372 -3786.30913 2123.59423 17.13810 2011.73180 DYNA INTERN> 638.80505 948.48515 0.00000 347.23935 309.83317 DYNA EXTERN> -1822.44205 -3755.83678 0.00000 -2533.71759 0.00000 DYNA PRESS> 0.00000 -1341.15454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822400 UPDECI: Nonbond update at step 822420 UPDECI: Nonbond update at step 822440 UPDECI: Nonbond update at step 822460 UPDECI: Nonbond update at step 822480 DYNA> 822500 1645.00000 -3804.86505 2094.90601 -5899.77107 307.03500 DYNA PROP> 21.18340 -3782.92537 2152.56150 21.93968 833.04922 DYNA INTERN> 645.20091 925.22358 0.00000 346.19660 282.97417 DYNA EXTERN> -1802.45010 -3766.75726 0.00000 -2530.15896 0.00000 DYNA PRESS> 0.00000 -555.36615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822500 UPDECI: Nonbond update at step 822520 UPDECI: Nonbond update at step 822540 UPDECI: Nonbond update at step 822560 UPDECI: Nonbond update at step 822580 DYNA> 822600 1645.20000 -3803.40681 2042.39678 -5845.80359 299.33910 DYNA PROP> 21.50919 -3783.34327 2102.20948 20.06354 1658.89007 DYNA INTERN> 659.64155 935.40232 0.00000 384.50124 304.26082 DYNA EXTERN> -1852.23293 -3729.57050 0.00000 -2547.80609 0.00000 DYNA PRESS> 0.00000 -1105.92671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 822600 1645.20000 -3803.40681 2042.39678 -5845.80359 299.33910 DYNA PROP> 21.50919 -3785.31927 2102.20948 18.08754 1658.89007 DYNA INTERN> 659.64155 935.40232 0.00000 384.50124 304.26082 DYNA EXTERN> -1852.23293 -3729.57050 0.00000 -2547.80609 0.00000 DYNA PRESS> 0.00000 -1105.92671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822600 UPDECI: Nonbond update at step 822620 UPDECI: Nonbond update at step 822640 UPDECI: Nonbond update at step 822660 UPDECI: Nonbond update at step 822680 DYNA> 822700 1645.40000 -3802.50838 2026.78317 -5829.29156 297.05073 DYNA PROP> 21.55760 -3782.54623 2086.68784 19.96215 1451.69997 DYNA INTERN> 679.67231 942.24402 0.00000 373.33383 299.42225 DYNA EXTERN> -1839.06636 -3738.46959 0.00000 -2546.42802 0.00000 DYNA PRESS> 0.00000 -967.79998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822700 UPDECI: Nonbond update at step 822720 UPDECI: Nonbond update at step 822740 UPDECI: Nonbond update at step 822760 UPDECI: Nonbond update at step 822780 DYNA> 822800 1645.60000 -3802.28887 2027.43144 -5829.72031 297.14574 DYNA PROP> 21.91353 -3783.28027 2088.34716 19.00861 2461.93778 DYNA INTERN> 702.07149 931.83446 0.00000 355.99032 320.46224 DYNA EXTERN> -1875.11606 -3711.12773 0.00000 -2553.83502 0.00000 DYNA PRESS> 0.00000 -1641.29185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 822800 1645.60000 -3802.28887 2027.43144 -5829.72031 297.14574 DYNA PROP> 21.91353 -3776.91640 2088.34716 25.37247 2461.93778 DYNA INTERN> 702.07149 931.83446 0.00000 355.99032 320.46224 DYNA EXTERN> -1875.11606 -3711.12773 0.00000 -2553.83502 0.00000 DYNA PRESS> 0.00000 -1641.29185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822800 UPDECI: Nonbond update at step 822820 UPDECI: Nonbond update at step 822840 UPDECI: Nonbond update at step 822860 UPDECI: Nonbond update at step 822880 DYNA> 822900 1645.80000 -3800.86867 2023.61330 -5824.48197 296.58615 DYNA PROP> 22.11306 -3782.85653 2085.31040 18.01214 1023.98334 DYNA INTERN> 678.90370 930.10858 0.00000 378.77027 326.13390 DYNA EXTERN> -1820.28202 -3775.80552 0.00000 -2542.31088 0.00000 DYNA PRESS> 0.00000 -682.65556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 822900 UPDECI: Nonbond update at step 822920 UPDECI: Nonbond update at step 822940 UPDECI: Nonbond update at step 822960 UPDECI: Nonbond update at step 822980 DYNA> 823000 1646.00000 -3799.98792 1969.61709 -5769.60501 288.67232 DYNA PROP> 21.93989 -3781.29199 2031.65870 18.69594 1662.94326 DYNA INTERN> 689.25631 981.36344 0.00000 378.83436 325.87618 DYNA EXTERN> -1859.88991 -3749.15427 0.00000 -2535.89112 0.00000 DYNA PRESS> 0.00000 -1108.62884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1646.00000 -3802.70942 2035.44714 -5838.15656 298.32055 AVER PROP> 21.61560 -3782.73874 2095.35677 19.97068 2108.97097 AVER INTERN> 679.95867 934.67508 0.00000 371.51314 309.07803 AVER EXTERN> -1850.53847 -3748.19351 0.00000 -2534.64950 0.00000 AVER PRESS> 0.00000 -1405.98065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1646.00000 1.27425 24.23026 24.97865 3.55125 FLUC PROP> 0.23326 0.68112 23.48868 1.20974 773.71547 FLUC INTERN> 19.38235 20.23934 0.00000 12.75497 11.67900 FLUC EXTERN> 22.35627 17.63184 0.00000 14.88953 0.00000 FLUC PRESS> 0.00000 515.81031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.60396139E-04 -6.60396139E-04 E AT STEP 0 : -3782.4082 -3782.4082 CORR. COEFFICIENT : -0.27989130 -0.27989130 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 823000 1646.00000 -3799.98792 1969.61709 -5769.60501 288.67232 DYNA PROP> 21.93989 -3776.31793 2031.65870 23.66999 1662.94326 DYNA INTERN> 689.25631 981.36344 0.00000 378.83436 325.87618 DYNA EXTERN> -1859.88991 -3749.15427 0.00000 -2535.89112 0.00000 DYNA PRESS> 0.00000 -1108.62884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823000 UPDECI: Nonbond update at step 823020 UPDECI: Nonbond update at step 823040 UPDECI: Nonbond update at step 823060 UPDECI: Nonbond update at step 823080 DYNA> 823100 1646.20000 -3801.05540 2058.01362 -5859.06903 301.62795 DYNA PROP> 21.51007 -3780.66798 2117.86642 20.38743 3691.17340 DYNA INTERN> 717.72806 914.36361 0.00000 379.55992 293.03919 DYNA EXTERN> -1866.68537 -3756.56618 0.00000 -2540.50826 0.00000 DYNA PRESS> 0.00000 -2460.78227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823100 UPDECI: Nonbond update at step 823120 UPDECI: Nonbond update at step 823140 UPDECI: Nonbond update at step 823160 UPDECI: Nonbond update at step 823180 DYNA> 823200 1646.40000 -3799.19157 2015.19036 -5814.38193 295.35166 DYNA PROP> 21.78890 -3780.41276 2076.07163 18.77881 2448.86043 DYNA INTERN> 697.84849 901.92995 0.00000 353.61450 320.50922 DYNA EXTERN> -1812.10291 -3742.64034 0.00000 -2533.54084 0.00000 DYNA PRESS> 0.00000 -1632.57362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 823200 1646.40000 -3799.19157 2015.19036 -5814.38193 295.35166 DYNA PROP> 21.78890 -3773.67190 2076.07163 25.51967 2448.86043 DYNA INTERN> 697.84849 901.92995 0.00000 353.61450 320.50922 DYNA EXTERN> -1812.10291 -3742.64034 0.00000 -2533.54084 0.00000 DYNA PRESS> 0.00000 -1632.57362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823200 UPDECI: Nonbond update at step 823220 UPDECI: Nonbond update at step 823240 UPDECI: Nonbond update at step 823260 UPDECI: Nonbond update at step 823280 DYNA> 823300 1646.60000 -3802.09213 2051.53237 -5853.62450 300.67804 DYNA PROP> 21.32651 -3780.68490 2109.80863 21.40723 1871.81289 DYNA INTERN> 706.35356 919.23750 0.00000 359.88359 305.22229 DYNA EXTERN> -1889.64207 -3716.25603 0.00000 -2538.42333 0.00000 DYNA PRESS> 0.00000 -1247.87526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823300 UPDECI: Nonbond update at step 823320 UPDECI: Nonbond update at step 823340 UPDECI: Nonbond update at step 823360 UPDECI: Nonbond update at step 823380 DYNA> 823400 1646.80000 -3798.73277 1988.48959 -5787.22235 291.43832 DYNA PROP> 21.98752 -3780.73329 2050.25523 17.99947 1488.65381 DYNA INTERN> 699.82029 976.77238 0.00000 389.15914 303.08782 DYNA EXTERN> -1854.75506 -3766.80899 0.00000 -2534.49793 0.00000 DYNA PRESS> 0.00000 -992.43588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 823400 1646.80000 -3798.73277 1988.48959 -5787.22235 291.43832 DYNA PROP> 21.98752 -3773.57550 2050.25523 25.15726 1488.65381 DYNA INTERN> 699.82029 976.77238 0.00000 389.15914 303.08782 DYNA EXTERN> -1854.75506 -3766.80899 0.00000 -2534.49793 0.00000 DYNA PRESS> 0.00000 -992.43588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823400 UPDECI: Nonbond update at step 823420 UPDECI: Nonbond update at step 823440 UPDECI: Nonbond update at step 823460 UPDECI: Nonbond update at step 823480 DYNA> 823500 1647.00000 -3800.50022 2023.09994 -5823.60016 296.51091 DYNA PROP> 21.83149 -3781.09603 2083.79193 19.40418 1879.81954 DYNA INTERN> 698.17404 929.98687 0.00000 394.81714 306.18439 DYNA EXTERN> -1884.71292 -3712.25776 0.00000 -2555.79192 0.00000 DYNA PRESS> 0.00000 -1253.21302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823500 UPDECI: Nonbond update at step 823520 UPDECI: Nonbond update at step 823540 UPDECI: Nonbond update at step 823560 UPDECI: Nonbond update at step 823580 DYNA> 823600 1647.20000 -3803.11204 2029.97406 -5833.08610 297.51840 DYNA PROP> 21.31904 -3781.60008 2088.09614 21.51196 3695.34229 DYNA INTERN> 710.52395 942.05512 0.00000 345.10439 315.70290 DYNA EXTERN> -1853.23194 -3730.17091 0.00000 -2563.06961 0.00000 DYNA PRESS> 0.00000 -2463.56153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 823600 1647.20000 -3803.11204 2029.97406 -5833.08610 297.51840 DYNA PROP> 21.31904 -3780.60123 2088.09614 22.51081 3695.34229 DYNA INTERN> 710.52395 942.05512 0.00000 345.10439 315.70290 DYNA EXTERN> -1853.23194 -3730.17091 0.00000 -2563.06961 0.00000 DYNA PRESS> 0.00000 -2463.56153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823600 UPDECI: Nonbond update at step 823620 UPDECI: Nonbond update at step 823640 UPDECI: Nonbond update at step 823660 UPDECI: Nonbond update at step 823680 DYNA> 823700 1647.40000 -3800.45222 1992.95394 -5793.40616 292.09263 DYNA PROP> 21.84731 -3782.03533 2053.56835 18.41689 2629.53213 DYNA INTERN> 700.56823 965.20275 0.00000 383.96893 314.64897 DYNA EXTERN> -1864.36765 -3748.46819 0.00000 -2544.95921 0.00000 DYNA PRESS> 0.00000 -1753.02142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823700 UPDECI: Nonbond update at step 823720 UPDECI: Nonbond update at step 823740 UPDECI: Nonbond update at step 823760 UPDECI: Nonbond update at step 823780 DYNA> 823800 1647.60000 -3800.63110 2027.55821 -5828.18931 297.16432 DYNA PROP> 21.57104 -3781.10131 2086.88233 19.52979 2762.84743 DYNA INTERN> 684.20946 951.55085 0.00000 356.20463 320.31566 DYNA EXTERN> -1897.64375 -3682.03593 0.00000 -2560.79023 0.00000 DYNA PRESS> 0.00000 -1841.89829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 823800 1647.60000 -3800.63110 2027.55821 -5828.18931 297.16432 DYNA PROP> 21.57104 -3776.65215 2086.88233 23.97895 2762.84743 DYNA INTERN> 684.20946 951.55085 0.00000 356.20463 320.31566 DYNA EXTERN> -1897.64375 -3682.03593 0.00000 -2560.79023 0.00000 DYNA PRESS> 0.00000 -1841.89829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823800 UPDECI: Nonbond update at step 823820 UPDECI: Nonbond update at step 823840 UPDECI: Nonbond update at step 823860 UPDECI: Nonbond update at step 823880 DYNA> 823900 1647.80000 -3799.50842 2063.78296 -5863.29138 302.47352 DYNA PROP> 21.50617 -3779.91948 2122.90603 19.58894 1311.68163 DYNA INTERN> 688.08028 908.26508 0.00000 379.30480 308.31613 DYNA EXTERN> -1846.52006 -3763.63876 0.00000 -2537.09886 0.00000 DYNA PRESS> 0.00000 -874.45442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 823900 UPDECI: Nonbond update at step 823920 UPDECI: Nonbond update at step 823940 UPDECI: Nonbond update at step 823960 UPDECI: Nonbond update at step 823980 DYNA> 824000 1648.00000 -3799.91334 2030.28234 -5830.19569 297.56358 DYNA PROP> 21.44285 -3780.68180 2089.92202 19.23154 1853.83646 DYNA INTERN> 681.44300 941.59011 0.00000 355.61840 323.22059 DYNA EXTERN> -1829.80126 -3778.73740 0.00000 -2523.52912 0.00000 DYNA PRESS> 0.00000 -1235.89097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1648.00000 -3800.74490 2037.46006 -5838.20496 298.61557 AVER PROP> 21.53438 -3780.87259 2097.08259 19.87231 2128.80580 AVER INTERN> 681.14285 937.62826 0.00000 372.02797 308.34785 AVER EXTERN> -1853.81988 -3741.17750 0.00000 -2542.35451 0.00000 AVER PRESS> 0.00000 -1419.20387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1648.00000 1.23630 24.52334 25.12329 3.59421 FLUC PROP> 0.23859 0.52388 23.82842 1.21166 726.29495 FLUC INTERN> 19.91701 18.87874 0.00000 15.02251 13.37161 FLUC EXTERN> 20.17364 23.81725 0.00000 10.17839 0.00000 FLUC PRESS> 0.00000 484.19663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.91864684E-05 5.91864684E-05 E AT STEP 0 : -3780.9022 -3780.9022 CORR. COEFFICIENT : 3.26137370E-02 3.26137370E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 824000 1648.00000 -3799.91334 2030.28234 -5830.19569 297.56358 DYNA PROP> 21.44285 -3784.97514 2089.92202 14.93821 1853.83646 DYNA INTERN> 681.44300 941.59011 0.00000 355.61840 323.22059 DYNA EXTERN> -1829.80126 -3778.73740 0.00000 -2523.52912 0.00000 DYNA PRESS> 0.00000 -1235.89097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824000 UPDECI: Nonbond update at step 824020 UPDECI: Nonbond update at step 824040 UPDECI: Nonbond update at step 824060 UPDECI: Nonbond update at step 824080 DYNA> 824100 1648.20000 -3800.93365 2047.11207 -5848.04572 300.03019 DYNA PROP> 21.42424 -3780.60828 2105.73008 20.32537 1924.21628 DYNA INTERN> 658.76798 939.39819 0.00000 377.88482 316.57981 DYNA EXTERN> -1886.10197 -3722.54528 0.00000 -2532.02929 0.00000 DYNA PRESS> 0.00000 -1282.81086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824100 UPDECI: Nonbond update at step 824120 UPDECI: Nonbond update at step 824140 UPDECI: Nonbond update at step 824160 UPDECI: Nonbond update at step 824180 DYNA> 824200 1648.40000 -3799.73916 2065.83669 -5865.57585 302.77452 DYNA PROP> 21.56637 -3780.02824 2125.34917 19.71093 1809.02971 DYNA INTERN> 665.27501 939.90703 0.00000 377.06762 314.37605 DYNA EXTERN> -1853.65031 -3781.71500 0.00000 -2526.83625 0.00000 DYNA PRESS> 0.00000 -1206.01980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 824200 1648.40000 -3799.73916 2065.83669 -5865.57585 302.77452 DYNA PROP> 21.56637 -3776.48851 2125.34917 23.25066 1809.02971 DYNA INTERN> 665.27501 939.90703 0.00000 377.06762 314.37605 DYNA EXTERN> -1853.65031 -3781.71500 0.00000 -2526.83625 0.00000 DYNA PRESS> 0.00000 -1206.01980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824200 UPDECI: Nonbond update at step 824220 UPDECI: Nonbond update at step 824240 UPDECI: Nonbond update at step 824260 UPDECI: Nonbond update at step 824280 DYNA> 824300 1648.60000 -3799.48690 2015.42207 -5814.90897 295.38562 DYNA PROP> 21.40227 -3779.78131 2074.75111 19.70559 1071.04783 DYNA INTERN> 673.80761 970.78624 0.00000 356.30023 327.22954 DYNA EXTERN> -1851.82690 -3764.86222 0.00000 -2526.34347 0.00000 DYNA PRESS> 0.00000 -714.03189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824300 UPDECI: Nonbond update at step 824320 UPDECI: Nonbond update at step 824340 UPDECI: Nonbond update at step 824360 UPDECI: Nonbond update at step 824380 DYNA> 824400 1648.80000 -3799.52386 2056.35825 -5855.88211 301.38533 DYNA PROP> 21.49405 -3779.98463 2115.86991 19.53923 2481.51116 DYNA INTERN> 653.94685 952.25814 0.00000 332.67579 327.85768 DYNA EXTERN> -1844.96993 -3750.03440 0.00000 -2527.61623 0.00000 DYNA PRESS> 0.00000 -1654.34077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 824400 1648.80000 -3799.52386 2056.35825 -5855.88211 301.38533 DYNA PROP> 21.49405 -3778.81961 2115.86991 20.70425 2481.51116 DYNA INTERN> 653.94685 952.25814 0.00000 332.67579 327.85768 DYNA EXTERN> -1844.96993 -3750.03440 0.00000 -2527.61623 0.00000 DYNA PRESS> 0.00000 -1654.34077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824400 UPDECI: Nonbond update at step 824420 UPDECI: Nonbond update at step 824440 UPDECI: Nonbond update at step 824460 UPDECI: Nonbond update at step 824480 DYNA> 824500 1649.00000 -3803.02453 2067.24639 -5870.27091 302.98113 DYNA PROP> 21.13632 -3781.05265 2124.13938 21.97188 479.96353 DYNA INTERN> 648.09060 944.86884 0.00000 365.87293 316.74052 DYNA EXTERN> -1870.99519 -3736.71547 0.00000 -2538.13315 0.00000 DYNA PRESS> 0.00000 -319.97568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824500 UPDECI: Nonbond update at step 824520 UPDECI: Nonbond update at step 824540 UPDECI: Nonbond update at step 824560 UPDECI: Nonbond update at step 824580 DYNA> 824600 1649.20000 -3800.78731 2050.83641 -5851.62372 300.57604 DYNA PROP> 21.57754 -3781.09563 2110.43517 19.69168 4098.90303 DYNA INTERN> 701.26315 938.05892 0.00000 339.95206 305.49878 DYNA EXTERN> -1849.83934 -3731.58349 0.00000 -2554.97380 0.00000 DYNA PRESS> 0.00000 -2732.60202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 824600 1649.20000 -3800.78731 2050.83641 -5851.62372 300.57604 DYNA PROP> 21.57754 -3791.27835 2110.43517 9.50895 4098.90303 DYNA INTERN> 701.26315 938.05892 0.00000 339.95206 305.49878 DYNA EXTERN> -1849.83934 -3731.58349 0.00000 -2554.97380 0.00000 DYNA PRESS> 0.00000 -2732.60202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824600 UPDECI: Nonbond update at step 824620 UPDECI: Nonbond update at step 824640 UPDECI: Nonbond update at step 824660 UPDECI: Nonbond update at step 824680 DYNA> 824700 1649.40000 -3800.69682 2034.82713 -5835.52394 298.22968 DYNA PROP> 21.40793 -3780.58128 2093.72818 20.11553 183.13920 DYNA INTERN> 682.72050 934.00459 0.00000 349.41244 317.40257 DYNA EXTERN> -1850.77075 -3732.73445 0.00000 -2535.55885 0.00000 DYNA PRESS> 0.00000 -122.09280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824700 UPDECI: Nonbond update at step 824720 UPDECI: Nonbond update at step 824740 UPDECI: Nonbond update at step 824760 UPDECI: Nonbond update at step 824780 DYNA> 824800 1649.60000 -3798.59931 2041.15668 -5839.75600 299.15735 DYNA PROP> 21.48095 -3779.83822 2101.27385 18.76109 2278.96067 DYNA INTERN> 681.87481 944.00135 0.00000 367.94544 295.55255 DYNA EXTERN> -1855.92789 -3743.61108 0.00000 -2529.59117 0.00000 DYNA PRESS> 0.00000 -1519.30711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 824800 1649.60000 -3798.59931 2041.15668 -5839.75600 299.15735 DYNA PROP> 21.48095 -3788.26987 2101.27385 10.32944 2278.96067 DYNA INTERN> 681.87481 944.00135 0.00000 367.94544 295.55255 DYNA EXTERN> -1855.92789 -3743.61108 0.00000 -2529.59117 0.00000 DYNA PRESS> 0.00000 -1519.30711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824800 UPDECI: Nonbond update at step 824820 UPDECI: Nonbond update at step 824840 UPDECI: Nonbond update at step 824860 UPDECI: Nonbond update at step 824880 DYNA> 824900 1649.80000 -3801.35373 2066.93297 -5868.28671 302.93519 DYNA PROP> 21.15401 -3780.12797 2125.59808 21.22576 3089.56888 DYNA INTERN> 665.58660 954.06317 0.00000 344.78754 294.96094 DYNA EXTERN> -1839.30891 -3744.10682 0.00000 -2544.26923 0.00000 DYNA PRESS> 0.00000 -2059.71258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 824900 UPDECI: Nonbond update at step 824920 UPDECI: Nonbond update at step 824940 UPDECI: Nonbond update at step 824960 UPDECI: Nonbond update at step 824980 DYNA> 825000 1650.00000 -3799.00877 2044.82531 -5843.83408 299.69504 DYNA PROP> 21.73064 -3780.15071 2105.37018 18.85806 2087.74636 DYNA INTERN> 701.18172 938.05246 0.00000 370.62477 319.22559 DYNA EXTERN> -1882.25642 -3759.51303 0.00000 -2531.14917 0.00000 DYNA PRESS> 0.00000 -1391.83091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1650.00000 -3800.09099 2041.36139 -5841.45238 299.18735 AVER PROP> 21.45160 -3780.30904 2100.70134 19.78195 2069.66355 AVER INTERN> 676.94753 946.40237 0.00000 367.09320 309.65774 AVER EXTERN> -1860.93635 -3745.47378 0.00000 -2535.14308 0.00000 AVER PRESS> 0.00000 -1379.77570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1650.00000 1.23251 25.10181 25.85015 3.67899 FLUC PROP> 0.23121 0.45818 24.36044 1.25346 837.73631 FLUC INTERN> 18.55801 18.96705 0.00000 12.94164 13.45017 FLUC EXTERN> 16.36652 17.46335 0.00000 7.91220 0.00000 FLUC PRESS> 0.00000 558.49087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.04312334E-04 -1.04312334E-04 E AT STEP 0 : -3780.2568 -3780.2568 CORR. COEFFICIENT : -6.57212109E-02 -6.57212109E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 825000 1650.00000 -3799.00877 2044.82531 -5843.83408 299.69504 DYNA PROP> 21.73064 -3776.06884 2105.37018 22.93993 2087.74636 DYNA INTERN> 701.18172 938.05246 0.00000 370.62477 319.22559 DYNA EXTERN> -1882.25642 -3759.51303 0.00000 -2531.14917 0.00000 DYNA PRESS> 0.00000 -1391.83091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825000 UPDECI: Nonbond update at step 825020 UPDECI: Nonbond update at step 825040 UPDECI: Nonbond update at step 825060 UPDECI: Nonbond update at step 825080 DYNA> 825100 1650.20000 -3799.23914 2037.53883 -5836.77797 298.62711 DYNA PROP> 21.84082 -3779.97698 2097.95474 19.26217 2390.82252 DYNA INTERN> 671.70239 946.23754 0.00000 365.58415 308.10327 DYNA EXTERN> -1838.42951 -3754.96812 0.00000 -2535.00769 0.00000 DYNA PRESS> 0.00000 -1593.88168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825100 UPDECI: Nonbond update at step 825120 UPDECI: Nonbond update at step 825140 UPDECI: Nonbond update at step 825160 UPDECI: Nonbond update at step 825180 DYNA> 825200 1650.40000 -3799.38445 2006.04213 -5805.42659 294.01087 DYNA PROP> 21.60396 -3780.39042 2066.11667 18.99403 2423.81902 DYNA INTERN> 673.02579 983.51557 0.00000 366.26953 325.68971 DYNA EXTERN> -1843.57352 -3761.36294 0.00000 -2548.99073 0.00000 DYNA PRESS> 0.00000 -1615.87935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 825200 1650.40000 -3799.38445 2006.04213 -5805.42659 294.01087 DYNA PROP> 21.60396 -3785.14039 2066.11667 14.24407 2423.81902 DYNA INTERN> 673.02579 983.51557 0.00000 366.26953 325.68971 DYNA EXTERN> -1843.57352 -3761.36294 0.00000 -2548.99073 0.00000 DYNA PRESS> 0.00000 -1615.87935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825200 UPDECI: Nonbond update at step 825220 UPDECI: Nonbond update at step 825240 UPDECI: Nonbond update at step 825260 UPDECI: Nonbond update at step 825280 DYNA> 825300 1650.60000 -3800.28249 2000.27169 -5800.55418 293.16514 DYNA PROP> 21.62375 -3780.79808 2060.54934 19.48441 2556.51930 DYNA INTERN> 687.40827 933.10912 0.00000 382.70716 325.28444 DYNA EXTERN> -1826.94612 -3762.37217 0.00000 -2539.74488 0.00000 DYNA PRESS> 0.00000 -1704.34620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825300 UPDECI: Nonbond update at step 825320 UPDECI: Nonbond update at step 825340 UPDECI: Nonbond update at step 825360 UPDECI: Nonbond update at step 825380 DYNA> 825400 1650.80000 -3800.52107 2043.49742 -5844.01849 299.50042 DYNA PROP> 21.36365 -3779.67168 2102.76909 20.84938 2787.27560 DYNA INTERN> 669.43582 977.41316 0.00000 331.64809 317.40634 DYNA EXTERN> -1863.58498 -3738.03822 0.00000 -2538.29871 0.00000 DYNA PRESS> 0.00000 -1858.18373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 825400 1650.80000 -3800.52107 2043.49742 -5844.01849 299.50042 DYNA PROP> 21.36365 -3781.28003 2102.76909 19.24104 2787.27560 DYNA INTERN> 669.43582 977.41316 0.00000 331.64809 317.40634 DYNA EXTERN> -1863.58498 -3738.03822 0.00000 -2538.29871 0.00000 DYNA PRESS> 0.00000 -1858.18373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825400 UPDECI: Nonbond update at step 825420 UPDECI: Nonbond update at step 825440 UPDECI: Nonbond update at step 825460 UPDECI: Nonbond update at step 825480 DYNA> 825500 1651.00000 -3799.19668 2083.96127 -5883.15796 305.43091 DYNA PROP> 21.54451 -3779.38614 2143.99531 19.81055 3110.06254 DYNA INTERN> 693.41657 931.37442 0.00000 357.75494 298.49970 DYNA EXTERN> -1856.53301 -3761.21199 0.00000 -2546.45858 0.00000 DYNA PRESS> 0.00000 -2073.37503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825500 UPDECI: Nonbond update at step 825520 UPDECI: Nonbond update at step 825540 UPDECI: Nonbond update at step 825560 UPDECI: Nonbond update at step 825580 DYNA> 825600 1651.20000 -3798.07610 2033.89879 -5831.97489 298.09362 DYNA PROP> 21.67687 -3778.91178 2094.88356 19.16432 2220.72121 DYNA INTERN> 675.77699 932.24154 0.00000 369.04110 311.35677 DYNA EXTERN> -1857.66800 -3717.70545 0.00000 -2545.01784 0.00000 DYNA PRESS> 0.00000 -1480.48081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 825600 1651.20000 -3798.07610 2033.89879 -5831.97489 298.09362 DYNA PROP> 21.67687 -3781.77649 2094.88356 16.29961 2220.72121 DYNA INTERN> 675.77699 932.24154 0.00000 369.04110 311.35677 DYNA EXTERN> -1857.66800 -3717.70545 0.00000 -2545.01784 0.00000 DYNA PRESS> 0.00000 -1480.48081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825600 UPDECI: Nonbond update at step 825620 UPDECI: Nonbond update at step 825640 UPDECI: Nonbond update at step 825660 UPDECI: Nonbond update at step 825680 DYNA> 825700 1651.40000 -3797.80726 2015.08629 -5812.89355 295.33641 DYNA PROP> 21.59869 -3778.16737 2075.51072 19.63989 2906.46578 DYNA INTERN> 676.44115 977.84055 0.00000 359.42530 312.57908 DYNA EXTERN> -1884.46039 -3726.17193 0.00000 -2528.54732 0.00000 DYNA PRESS> 0.00000 -1937.64385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825700 UPDECI: Nonbond update at step 825720 UPDECI: Nonbond update at step 825740 UPDECI: Nonbond update at step 825760 UPDECI: Nonbond update at step 825780 DYNA> 825800 1651.60000 -3796.19809 2012.85944 -5809.05753 295.01003 DYNA PROP> 21.72288 -3777.85212 2073.78183 18.34597 2325.95064 DYNA INTERN> 701.52954 971.12498 0.00000 361.94777 315.77466 DYNA EXTERN> -1899.77306 -3745.83274 0.00000 -2513.82868 0.00000 DYNA PRESS> 0.00000 -1550.63376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 825800 1651.60000 -3796.19809 2012.85944 -5809.05753 295.01003 DYNA PROP> 21.72288 -3780.76731 2073.78183 15.43079 2325.95064 DYNA INTERN> 701.52954 971.12498 0.00000 361.94777 315.77466 DYNA EXTERN> -1899.77306 -3745.83274 0.00000 -2513.82868 0.00000 DYNA PRESS> 0.00000 -1550.63376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825800 UPDECI: Nonbond update at step 825820 UPDECI: Nonbond update at step 825840 UPDECI: Nonbond update at step 825860 UPDECI: Nonbond update at step 825880 DYNA> 825900 1651.80000 -3797.69752 2017.66654 -5815.36406 295.71457 DYNA PROP> 21.61097 -3778.36893 2077.78141 19.32859 1620.13531 DYNA INTERN> 666.68941 956.21760 0.00000 359.65057 308.45465 DYNA EXTERN> -1855.11302 -3730.07239 0.00000 -2521.19088 0.00000 DYNA PRESS> 0.00000 -1080.09021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 825900 UPDECI: Nonbond update at step 825920 UPDECI: Nonbond update at step 825940 UPDECI: Nonbond update at step 825960 UPDECI: Nonbond update at step 825980 DYNA> 826000 1652.00000 -3800.64912 2072.31998 -5872.96910 303.72473 DYNA PROP> 21.04705 -3778.63704 2129.50505 22.01208 2183.69886 DYNA INTERN> 635.77780 945.00754 0.00000 380.69890 300.13374 DYNA EXTERN> -1870.26477 -3725.16137 0.00000 -2539.16094 0.00000 DYNA PRESS> 0.00000 -1455.79924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1652.00000 -3799.09795 2038.97872 -5838.07667 298.83814 AVER PROP> 21.53574 -3779.15118 2098.82566 19.94677 2070.54978 AVER INTERN> 682.42426 944.15446 0.00000 368.43728 306.78086 AVER EXTERN> -1857.37519 -3747.42790 0.00000 -2535.07043 0.00000 AVER PRESS> 0.00000 -1380.36652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1652.00000 1.48458 26.13970 26.88437 3.83110 FLUC PROP> 0.23014 0.99115 25.46091 1.22036 757.12069 FLUC INTERN> 18.44771 19.86589 0.00000 11.10164 12.32994 FLUC EXTERN> 21.51305 21.52203 0.00000 10.59353 0.00000 FLUC PRESS> 0.00000 504.74713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.81809279E-03 2.81809279E-03 E AT STEP 0 : -3780.5616 -3780.5616 CORR. COEFFICIENT : 0.82077709 0.82077709 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 826000 1652.00000 -3800.64912 2072.31998 -5872.96910 303.72473 DYNA PROP> 21.04705 -3790.46586 2129.50505 10.18326 2183.69886 DYNA INTERN> 635.77780 945.00754 0.00000 380.69890 300.13374 DYNA EXTERN> -1870.26477 -3725.16137 0.00000 -2539.16094 0.00000 DYNA PRESS> 0.00000 -1455.79924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826000 UPDECI: Nonbond update at step 826020 UPDECI: Nonbond update at step 826040 UPDECI: Nonbond update at step 826060 UPDECI: Nonbond update at step 826080 DYNA> 826100 1652.20000 -3798.00637 2064.83996 -5862.84633 302.62844 DYNA PROP> 21.73580 -3779.06785 2125.38100 18.93852 2597.80642 DYNA INTERN> 695.39865 920.79130 0.00000 378.27925 308.96112 DYNA EXTERN> -1885.54519 -3744.04712 0.00000 -2536.68434 0.00000 DYNA PRESS> 0.00000 -1731.87095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826100 UPDECI: Nonbond update at step 826120 UPDECI: Nonbond update at step 826140 UPDECI: Nonbond update at step 826160 UPDECI: Nonbond update at step 826180 DYNA> 826200 1652.40000 -3798.04080 2036.71304 -5834.75384 298.50608 DYNA PROP> 21.70025 -3778.93359 2097.06196 19.10721 3608.11101 DYNA INTERN> 718.89226 910.32200 0.00000 367.49653 282.55288 DYNA EXTERN> -1853.34234 -3727.87638 0.00000 -2532.79878 0.00000 DYNA PRESS> 0.00000 -2405.40734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 826200 1652.40000 -3798.04080 2036.71304 -5834.75384 298.50608 DYNA PROP> 21.70025 -3774.97458 2097.06196 23.06622 3608.11101 DYNA INTERN> 718.89226 910.32200 0.00000 367.49653 282.55288 DYNA EXTERN> -1853.34234 -3727.87638 0.00000 -2532.79878 0.00000 DYNA PRESS> 0.00000 -2405.40734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826200 UPDECI: Nonbond update at step 826220 UPDECI: Nonbond update at step 826240 UPDECI: Nonbond update at step 826260 UPDECI: Nonbond update at step 826280 DYNA> 826300 1652.60000 -3799.56675 2075.80023 -5875.36698 304.23480 DYNA PROP> 21.22960 -3778.75352 2134.29261 20.81322 1346.21824 DYNA INTERN> 672.44383 907.50015 0.00000 360.63100 285.63568 DYNA EXTERN> -1823.43189 -3736.89277 0.00000 -2541.25299 0.00000 DYNA PRESS> 0.00000 -897.47883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826300 UPDECI: Nonbond update at step 826320 UPDECI: Nonbond update at step 826340 UPDECI: Nonbond update at step 826360 UPDECI: Nonbond update at step 826380 DYNA> 826400 1652.80000 -3797.27754 2010.44687 -5807.72441 294.65644 DYNA PROP> 21.57714 -3778.81211 2070.37435 18.46543 2217.66780 DYNA INTERN> 680.09400 955.26096 0.00000 366.53579 310.51939 DYNA EXTERN> -1852.35417 -3717.29242 0.00000 -2550.48796 0.00000 DYNA PRESS> 0.00000 -1478.44520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 826400 1652.80000 -3797.27754 2010.44687 -5807.72441 294.65644 DYNA PROP> 21.57714 -3778.33361 2070.37435 18.94393 2217.66780 DYNA INTERN> 680.09400 955.26096 0.00000 366.53579 310.51939 DYNA EXTERN> -1852.35417 -3717.29242 0.00000 -2550.48796 0.00000 DYNA PRESS> 0.00000 -1478.44520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826400 UPDECI: Nonbond update at step 826420 UPDECI: Nonbond update at step 826440 UPDECI: Nonbond update at step 826460 UPDECI: Nonbond update at step 826480 DYNA> 826500 1653.00000 -3798.43494 2017.93420 -5816.36914 295.75380 DYNA PROP> 21.43751 -3778.66068 2077.08312 19.77426 4293.39368 DYNA INTERN> 676.74685 982.01857 0.00000 377.52305 295.25215 DYNA EXTERN> -1860.10337 -3724.00320 0.00000 -2563.80318 0.00000 DYNA PRESS> 0.00000 -2862.26245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826500 UPDECI: Nonbond update at step 826520 UPDECI: Nonbond update at step 826540 UPDECI: Nonbond update at step 826560 UPDECI: Nonbond update at step 826580 DYNA> 826600 1653.20000 -3798.49696 2022.68976 -5821.18673 296.45079 DYNA PROP> 20.97572 -3777.79558 2080.80343 20.70138 2913.87001 DYNA INTERN> 672.58114 974.08485 0.00000 399.88076 279.42100 DYNA EXTERN> -1868.39652 -3730.11164 0.00000 -2548.64632 0.00000 DYNA PRESS> 0.00000 -1942.58001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 826600 1653.20000 -3798.49696 2022.68976 -5821.18673 296.45079 DYNA PROP> 20.97572 -3781.20603 2080.80343 17.29094 2913.87001 DYNA INTERN> 672.58114 974.08485 0.00000 399.88076 279.42100 DYNA EXTERN> -1868.39652 -3730.11164 0.00000 -2548.64632 0.00000 DYNA PRESS> 0.00000 -1942.58001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826600 UPDECI: Nonbond update at step 826620 UPDECI: Nonbond update at step 826640 UPDECI: Nonbond update at step 826660 UPDECI: Nonbond update at step 826680 DYNA> 826700 1653.40000 -3797.71093 2043.01024 -5840.72117 299.42901 DYNA PROP> 21.37972 -3777.52781 2101.68077 20.18312 780.84588 DYNA INTERN> 653.57922 955.55762 0.00000 359.92885 299.31106 DYNA EXTERN> -1844.36725 -3723.20608 0.00000 -2541.52460 0.00000 DYNA PRESS> 0.00000 -520.56392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826700 UPDECI: Nonbond update at step 826720 UPDECI: Nonbond update at step 826740 UPDECI: Nonbond update at step 826760 UPDECI: Nonbond update at step 826780 DYNA> 826800 1653.60000 -3797.80676 2014.77285 -5812.57962 295.29047 DYNA PROP> 21.34238 -3778.95850 2074.25295 18.84826 1697.69507 DYNA INTERN> 651.42527 990.88091 0.00000 351.67667 310.18393 DYNA EXTERN> -1834.38745 -3735.24306 0.00000 -2547.11588 0.00000 DYNA PRESS> 0.00000 -1131.79671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 826800 1653.60000 -3797.80676 2014.77285 -5812.57962 295.29047 DYNA PROP> 21.34238 -3772.23263 2074.25295 25.57413 1697.69507 DYNA INTERN> 651.42527 990.88091 0.00000 351.67667 310.18393 DYNA EXTERN> -1834.38745 -3735.24306 0.00000 -2547.11588 0.00000 DYNA PRESS> 0.00000 -1131.79671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826800 UPDECI: Nonbond update at step 826820 UPDECI: Nonbond update at step 826840 UPDECI: Nonbond update at step 826860 UPDECI: Nonbond update at step 826880 DYNA> 826900 1653.80000 -3798.54505 2027.47987 -5826.02492 297.15284 DYNA PROP> 21.35752 -3778.60689 2086.06372 19.93816 2620.94278 DYNA INTERN> 686.35908 943.37070 0.00000 371.36630 308.55100 DYNA EXTERN> -1862.70387 -3726.70509 0.00000 -2546.26305 0.00000 DYNA PRESS> 0.00000 -1747.29519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 826900 UPDECI: Nonbond update at step 826920 UPDECI: Nonbond update at step 826940 UPDECI: Nonbond update at step 826960 UPDECI: Nonbond update at step 826980 DYNA> 827000 1654.00000 -3797.50168 2046.92894 -5844.43062 300.00335 DYNA PROP> 21.43963 -3778.58457 2106.53646 18.91711 2596.99465 DYNA INTERN> 688.32188 930.15399 0.00000 375.72234 299.82902 DYNA EXTERN> -1877.44514 -3720.75158 0.00000 -2540.26113 0.00000 DYNA PRESS> 0.00000 -1731.32976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1654.00000 -3798.27785 2033.88546 -5832.16331 298.09166 AVER PROP> 21.40445 -3778.56907 2093.00755 19.70879 2145.43718 AVER INTERN> 677.34043 948.16074 0.00000 371.26191 297.47974 AVER EXTERN> -1853.09465 -3729.27938 0.00000 -2544.03211 0.00000 AVER PRESS> 0.00000 -1430.29146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1654.00000 1.29731 24.15773 25.00124 3.54062 FLUC PROP> 0.24684 0.52785 23.47610 1.29298 619.80966 FLUC INTERN> 18.15779 20.69198 0.00000 10.93875 12.00857 FLUC EXTERN> 15.78036 14.88798 0.00000 8.57142 0.00000 FLUC PRESS> 0.00000 413.20644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.94628502E-04 5.94628502E-04 E AT STEP 0 : -3778.8667 -3778.8667 CORR. COEFFICIENT : 0.32519455 0.32519455 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 827000 1654.00000 -3797.50168 2046.92894 -5844.43062 300.00335 DYNA PROP> 21.43963 -3776.67847 2106.53646 20.82321 2596.99465 DYNA INTERN> 688.32188 930.15399 0.00000 375.72234 299.82902 DYNA EXTERN> -1877.44514 -3720.75158 0.00000 -2540.26113 0.00000 DYNA PRESS> 0.00000 -1731.32976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827000 UPDECI: Nonbond update at step 827020 UPDECI: Nonbond update at step 827040 UPDECI: Nonbond update at step 827060 UPDECI: Nonbond update at step 827080 DYNA> 827100 1654.20000 -3796.85901 2047.86624 -5844.72525 300.14072 DYNA PROP> 21.59351 -3778.15738 2107.15371 18.70163 2550.42200 DYNA INTERN> 662.86751 975.17949 0.00000 397.18631 299.59117 DYNA EXTERN> -1896.99449 -3742.62949 0.00000 -2539.92576 0.00000 DYNA PRESS> 0.00000 -1700.28133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827100 UPDECI: Nonbond update at step 827120 UPDECI: Nonbond update at step 827140 UPDECI: Nonbond update at step 827160 UPDECI: Nonbond update at step 827180 DYNA> 827200 1654.40000 -3795.48835 2026.10479 -5821.59314 296.95131 DYNA PROP> 21.58638 -3776.84430 2085.37269 18.64404 2617.80808 DYNA INTERN> 717.68669 930.36701 0.00000 387.56303 280.74971 DYNA EXTERN> -1877.18439 -3730.35114 0.00000 -2530.42406 0.00000 DYNA PRESS> 0.00000 -1745.20539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 827200 1654.40000 -3795.48835 2026.10479 -5821.59314 296.95131 DYNA PROP> 21.58638 -3773.87436 2085.37269 21.61399 2617.80808 DYNA INTERN> 717.68669 930.36701 0.00000 387.56303 280.74971 DYNA EXTERN> -1877.18439 -3730.35114 0.00000 -2530.42406 0.00000 DYNA PRESS> 0.00000 -1745.20539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827200 UPDECI: Nonbond update at step 827220 UPDECI: Nonbond update at step 827240 UPDECI: Nonbond update at step 827260 UPDECI: Nonbond update at step 827280 DYNA> 827300 1654.60000 -3797.16676 2073.12579 -5870.29255 303.84283 DYNA PROP> 21.10500 -3775.98278 2129.76258 21.18398 1654.20718 DYNA INTERN> 665.02174 924.12919 0.00000 384.59644 303.32219 DYNA EXTERN> -1869.69988 -3765.95049 0.00000 -2511.71175 0.00000 DYNA PRESS> 0.00000 -1102.80479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827300 UPDECI: Nonbond update at step 827320 UPDECI: Nonbond update at step 827340 UPDECI: Nonbond update at step 827360 UPDECI: Nonbond update at step 827380 DYNA> 827400 1654.80000 -3795.17890 2035.99430 -5831.17320 298.40074 DYNA PROP> 21.45684 -3776.34127 2094.49210 18.83762 1210.88915 DYNA INTERN> 691.15797 918.55731 0.00000 390.82226 310.52538 DYNA EXTERN> -1890.59676 -3741.53324 0.00000 -2510.10612 0.00000 DYNA PRESS> 0.00000 -807.25943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 827400 1654.80000 -3795.17890 2035.99430 -5831.17320 298.40074 DYNA PROP> 21.45684 -3786.54550 2094.49210 8.63340 1210.88915 DYNA INTERN> 691.15797 918.55731 0.00000 390.82226 310.52538 DYNA EXTERN> -1890.59676 -3741.53324 0.00000 -2510.10612 0.00000 DYNA PRESS> 0.00000 -807.25943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827400 UPDECI: Nonbond update at step 827420 UPDECI: Nonbond update at step 827440 UPDECI: Nonbond update at step 827460 UPDECI: Nonbond update at step 827480 DYNA> 827500 1655.00000 -3797.32994 2035.91821 -5833.24816 298.38959 DYNA PROP> 21.00366 -3777.12542 2092.98390 20.20453 1863.67535 DYNA INTERN> 651.08490 935.03890 0.00000 373.41733 316.03342 DYNA EXTERN> -1818.49734 -3758.89593 0.00000 -2531.42943 0.00000 DYNA PRESS> 0.00000 -1242.45023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827500 UPDECI: Nonbond update at step 827520 UPDECI: Nonbond update at step 827540 UPDECI: Nonbond update at step 827560 UPDECI: Nonbond update at step 827580 DYNA> 827600 1655.20000 -3795.91778 2035.44774 -5831.36553 298.32063 DYNA PROP> 21.15707 -3776.30138 2093.17104 19.61640 1498.03636 DYNA INTERN> 659.41810 943.77539 0.00000 380.64661 317.01153 DYNA EXTERN> -1865.22917 -3734.26248 0.00000 -2532.72551 0.00000 DYNA PRESS> 0.00000 -998.69091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 827600 1655.20000 -3795.91778 2035.44774 -5831.36553 298.32063 DYNA PROP> 21.15707 -3772.17565 2093.17104 23.74213 1498.03636 DYNA INTERN> 659.41810 943.77539 0.00000 380.64661 317.01153 DYNA EXTERN> -1865.22917 -3734.26248 0.00000 -2532.72551 0.00000 DYNA PRESS> 0.00000 -998.69091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827600 UPDECI: Nonbond update at step 827620 UPDECI: Nonbond update at step 827640 UPDECI: Nonbond update at step 827660 UPDECI: Nonbond update at step 827680 DYNA> 827700 1655.40000 -3796.70959 2061.97773 -5858.68731 302.20894 DYNA PROP> 21.07243 -3776.97927 2118.76660 19.73032 3488.37698 DYNA INTERN> 670.10718 913.90877 0.00000 402.25829 299.99609 DYNA EXTERN> -1887.14700 -3727.62456 0.00000 -2530.18609 0.00000 DYNA PRESS> 0.00000 -2325.58465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827700 UPDECI: Nonbond update at step 827720 UPDECI: Nonbond update at step 827740 UPDECI: Nonbond update at step 827760 UPDECI: Nonbond update at step 827780 DYNA> 827800 1655.60000 -3796.01802 2039.68783 -5835.70585 298.94207 DYNA PROP> 21.39579 -3776.90711 2097.53431 19.11091 2635.04525 DYNA INTERN> 702.63320 946.43459 0.00000 365.17812 309.10326 DYNA EXTERN> -1865.76714 -3753.69036 0.00000 -2539.59753 0.00000 DYNA PRESS> 0.00000 -1756.69683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 827800 1655.60000 -3796.01802 2039.68783 -5835.70585 298.94207 DYNA PROP> 21.39579 -3778.07239 2097.53431 17.94563 2635.04525 DYNA INTERN> 702.63320 946.43459 0.00000 365.17812 309.10326 DYNA EXTERN> -1865.76714 -3753.69036 0.00000 -2539.59753 0.00000 DYNA PRESS> 0.00000 -1756.69683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827800 UPDECI: Nonbond update at step 827820 UPDECI: Nonbond update at step 827840 UPDECI: Nonbond update at step 827860 UPDECI: Nonbond update at step 827880 DYNA> 827900 1655.80000 -3795.59943 2043.17567 -5838.77510 299.45326 DYNA PROP> 21.54355 -3777.08187 2101.56994 18.51755 1044.39379 DYNA INTERN> 676.65227 923.11033 0.00000 384.73160 297.73902 DYNA EXTERN> -1835.66720 -3747.16448 0.00000 -2538.17664 0.00000 DYNA PRESS> 0.00000 -696.26253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 827900 UPDECI: Nonbond update at step 827920 UPDECI: Nonbond update at step 827940 UPDECI: Nonbond update at step 827960 UPDECI: Nonbond update at step 827980 DYNA> 828000 1656.00000 -3796.50385 2073.27682 -5869.78066 303.86496 DYNA PROP> 21.21921 -3776.77021 2130.66452 19.73364 3398.56901 DYNA INTERN> 680.32369 910.18196 0.00000 348.75564 313.53764 DYNA EXTERN> -1848.62421 -3739.89306 0.00000 -2534.06231 0.00000 DYNA PRESS> 0.00000 -2265.71267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1656.00000 -3796.27425 2043.45117 -5839.72542 299.49364 AVER PROP> 21.27477 -3776.94457 2101.43943 19.32969 2056.96867 AVER INTERN> 672.58797 944.79935 0.00000 375.90336 300.71510 AVER EXTERN> -1863.16872 -3741.62126 0.00000 -2528.94121 0.00000 AVER PRESS> 0.00000 -1371.31244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1656.00000 1.24945 24.11327 24.86935 3.53411 FLUC PROP> 0.22091 0.56575 23.41635 1.20127 765.09164 FLUC INTERN> 18.14713 21.46869 0.00000 11.69843 12.79966 FLUC EXTERN> 20.59129 16.68141 0.00000 10.84104 0.00000 FLUC PRESS> 0.00000 510.06109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.71838800E-04 5.71838800E-04 E AT STEP 0 : -3777.2308 -3777.2308 CORR. COEFFICIENT : 0.29178133 0.29178133 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 828000 1656.00000 -3796.50385 2073.27682 -5869.78066 303.86496 DYNA PROP> 21.21921 -3776.84638 2130.66452 19.65747 3398.56901 DYNA INTERN> 680.32369 910.18196 0.00000 348.75564 313.53764 DYNA EXTERN> -1848.62421 -3739.89306 0.00000 -2534.06231 0.00000 DYNA PRESS> 0.00000 -2265.71267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828000 UPDECI: Nonbond update at step 828020 UPDECI: Nonbond update at step 828040 UPDECI: Nonbond update at step 828060 UPDECI: Nonbond update at step 828080 DYNA> 828100 1656.20000 -3795.02980 2001.27435 -5796.30415 293.31209 DYNA PROP> 21.41872 -3776.78635 2060.29485 18.24345 3620.80682 DYNA INTERN> 700.61945 961.58995 0.00000 395.07126 317.12819 DYNA EXTERN> -1882.96332 -3748.93756 0.00000 -2538.81212 0.00000 DYNA PRESS> 0.00000 -2413.87122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828100 UPDECI: Nonbond update at step 828120 UPDECI: Nonbond update at step 828140 UPDECI: Nonbond update at step 828160 UPDECI: Nonbond update at step 828180 DYNA> 828200 1656.40000 -3797.99459 2070.04673 -5868.04132 303.39155 DYNA PROP> 20.64089 -3776.18990 2124.91504 21.80470 1560.38259 DYNA INTERN> 659.96369 902.09448 0.00000 382.06888 303.04105 DYNA EXTERN> -1870.90827 -3705.93106 0.00000 -2538.37009 0.00000 DYNA PRESS> 0.00000 -1040.25506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 828200 1656.40000 -3797.99459 2070.04673 -5868.04132 303.39155 DYNA PROP> 20.64089 -3776.23438 2124.91504 21.76021 1560.38259 DYNA INTERN> 659.96369 902.09448 0.00000 382.06888 303.04105 DYNA EXTERN> -1870.90827 -3705.93106 0.00000 -2538.37009 0.00000 DYNA PRESS> 0.00000 -1040.25506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828200 UPDECI: Nonbond update at step 828220 UPDECI: Nonbond update at step 828240 UPDECI: Nonbond update at step 828260 UPDECI: Nonbond update at step 828280 DYNA> 828300 1656.60000 -3797.23048 2049.68692 -5846.91740 300.40757 DYNA PROP> 20.69964 -3776.66730 2105.82217 20.56318 3660.80154 DYNA INTERN> 654.59026 943.67552 0.00000 370.09266 313.60472 DYNA EXTERN> -1886.07604 -3692.49156 0.00000 -2550.31296 0.00000 DYNA PRESS> 0.00000 -2440.53436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828300 UPDECI: Nonbond update at step 828320 UPDECI: Nonbond update at step 828340 UPDECI: Nonbond update at step 828360 UPDECI: Nonbond update at step 828380 DYNA> 828400 1656.80000 -3794.45526 1999.44452 -5793.89978 293.04391 DYNA PROP> 21.54758 -3776.76476 2059.11315 17.69050 1325.72961 DYNA INTERN> 677.62373 968.12525 0.00000 377.20511 294.30933 DYNA EXTERN> -1857.16317 -3729.28336 0.00000 -2524.71667 0.00000 DYNA PRESS> 0.00000 -883.81974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 828400 1656.80000 -3794.45526 1999.44452 -5793.89978 293.04391 DYNA PROP> 21.54758 -3776.85124 2059.11315 17.60403 1325.72961 DYNA INTERN> 677.62373 968.12525 0.00000 377.20511 294.30933 DYNA EXTERN> -1857.16317 -3729.28336 0.00000 -2524.71667 0.00000 DYNA PRESS> 0.00000 -883.81974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828400 UPDECI: Nonbond update at step 828420 UPDECI: Nonbond update at step 828440 UPDECI: Nonbond update at step 828460 UPDECI: Nonbond update at step 828480 DYNA> 828500 1657.00000 -3795.94291 2041.86793 -5837.81084 299.26159 DYNA PROP> 21.12771 -3776.53053 2099.19494 19.41238 2599.93169 DYNA INTERN> 675.10519 958.36667 0.00000 375.97082 289.35643 DYNA EXTERN> -1881.31124 -3717.81867 0.00000 -2537.48003 0.00000 DYNA PRESS> 0.00000 -1733.28779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828500 UPDECI: Nonbond update at step 828520 UPDECI: Nonbond update at step 828540 UPDECI: Nonbond update at step 828560 UPDECI: Nonbond update at step 828580 DYNA> 828600 1657.20000 -3794.38198 2035.50859 -5829.89057 298.32955 DYNA PROP> 21.15228 -3775.19850 2093.41327 19.18348 1138.28881 DYNA INTERN> 663.33355 911.51195 0.00000 381.12378 323.84993 DYNA EXTERN> -1838.74207 -3761.66310 0.00000 -2509.30461 0.00000 DYNA PRESS> 0.00000 -758.85921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 828600 1657.20000 -3794.38198 2035.50859 -5829.89057 298.32955 DYNA PROP> 21.15228 -3775.67603 2093.41327 18.70595 1138.28881 DYNA INTERN> 663.33355 911.51195 0.00000 381.12378 323.84993 DYNA EXTERN> -1838.74207 -3761.66310 0.00000 -2509.30461 0.00000 DYNA PRESS> 0.00000 -758.85921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828600 UPDECI: Nonbond update at step 828620 UPDECI: Nonbond update at step 828640 UPDECI: Nonbond update at step 828660 UPDECI: Nonbond update at step 828680 DYNA> 828700 1657.40000 -3793.07580 2018.40411 -5811.47991 295.82267 DYNA PROP> 21.46054 -3774.75013 2077.44117 18.32567 3291.05000 DYNA INTERN> 710.25297 940.52151 0.00000 366.99620 291.99136 DYNA EXTERN> -1899.78009 -3699.78765 0.00000 -2521.67421 0.00000 DYNA PRESS> 0.00000 -2194.03333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828700 UPDECI: Nonbond update at step 828720 UPDECI: Nonbond update at step 828740 UPDECI: Nonbond update at step 828760 UPDECI: Nonbond update at step 828780 DYNA> 828800 1657.60000 -3792.90236 2033.82725 -5826.72961 298.08313 DYNA PROP> 21.42263 -3774.08858 2092.19899 18.81378 1964.96563 DYNA INTERN> 687.78655 923.83329 0.00000 363.55644 307.33479 DYNA EXTERN> -1848.56622 -3732.76039 0.00000 -2527.91406 0.00000 DYNA PRESS> 0.00000 -1309.97708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 828800 1657.60000 -3792.90236 2033.82725 -5826.72961 298.08313 DYNA PROP> 21.42263 -3771.48780 2092.19899 21.41457 1964.96563 DYNA INTERN> 687.78655 923.83329 0.00000 363.55644 307.33479 DYNA EXTERN> -1848.56622 -3732.76039 0.00000 -2527.91406 0.00000 DYNA PRESS> 0.00000 -1309.97708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828800 UPDECI: Nonbond update at step 828820 UPDECI: Nonbond update at step 828840 UPDECI: Nonbond update at step 828860 UPDECI: Nonbond update at step 828880 DYNA> 828900 1657.80000 -3796.20768 2032.45221 -5828.65989 297.88160 DYNA PROP> 20.81560 -3775.00373 2088.46910 21.20395 1516.13306 DYNA INTERN> 674.63763 935.87463 0.00000 393.45251 298.13434 DYNA EXTERN> -1870.28758 -3713.84087 0.00000 -2546.63055 0.00000 DYNA PRESS> 0.00000 -1010.75537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 828900 UPDECI: Nonbond update at step 828920 UPDECI: Nonbond update at step 828940 UPDECI: Nonbond update at step 828960 UPDECI: Nonbond update at step 828980 DYNA> 829000 1658.00000 -3797.24552 2120.36729 -5917.61282 310.76667 DYNA PROP> 20.67504 -3774.86773 2175.70058 22.37779 2674.50007 DYNA INTERN> 649.23131 899.54715 0.00000 381.34989 289.30697 DYNA EXTERN> -1860.58076 -3719.81444 0.00000 -2556.65294 0.00000 DYNA PRESS> 0.00000 -1783.00005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1658.00000 -3795.08056 2035.98745 -5831.06802 298.39974 AVER PROP> 21.19187 -3775.80752 2093.80362 19.27304 2100.28974 AVER INTERN> 667.37007 938.41340 0.00000 376.16511 305.57200 AVER EXTERN> -1861.34863 -3724.82728 0.00000 -2532.41269 0.00000 AVER PRESS> 0.00000 -1400.19316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1658.00000 1.49405 23.87574 24.72197 3.49929 FLUC PROP> 0.25277 0.94257 23.14651 1.31511 859.19411 FLUC INTERN> 18.28493 20.43165 0.00000 12.47638 12.27210 FLUC EXTERN> 18.46688 22.10628 0.00000 12.75701 0.00000 FLUC PRESS> 0.00000 572.79607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.83830524E-03 2.83830524E-03 E AT STEP 0 : -3777.2281 -3777.2281 CORR. COEFFICIENT : 0.86926562 0.86926562 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 829000 1658.00000 -3797.24552 2120.36729 -5917.61282 310.76667 DYNA PROP> 20.67504 -3778.10506 2175.70058 19.14046 2674.50007 DYNA INTERN> 649.23131 899.54715 0.00000 381.34989 289.30697 DYNA EXTERN> -1860.58076 -3719.81444 0.00000 -2556.65294 0.00000 DYNA PRESS> 0.00000 -1783.00005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829000 UPDECI: Nonbond update at step 829020 UPDECI: Nonbond update at step 829040 UPDECI: Nonbond update at step 829060 UPDECI: Nonbond update at step 829080 DYNA> 829100 1658.20000 -3795.61340 2052.23232 -5847.84572 300.78063 DYNA PROP> 21.20586 -3775.98213 2109.60784 19.63127 3191.00137 DYNA INTERN> 678.53604 935.30232 0.00000 401.28579 286.58455 DYNA EXTERN> -1902.87578 -3695.56750 0.00000 -2551.11114 0.00000 DYNA PRESS> 0.00000 -2127.33425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829100 UPDECI: Nonbond update at step 829120 UPDECI: Nonbond update at step 829140 UPDECI: Nonbond update at step 829160 UPDECI: Nonbond update at step 829180 DYNA> 829200 1658.40000 -3795.13723 2052.28239 -5847.41962 300.78796 DYNA PROP> 21.48722 -3776.00075 2110.50068 19.13648 3033.51203 DYNA INTERN> 688.85270 948.86674 0.00000 361.09280 288.65890 DYNA EXTERN> -1816.45075 -3768.24065 0.00000 -2550.19935 0.00000 DYNA PRESS> 0.00000 -2022.34135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 829200 1658.40000 -3795.13723 2052.28239 -5847.41962 300.78796 DYNA PROP> 21.48722 -3775.15830 2110.50068 19.97893 3033.51203 DYNA INTERN> 688.85270 948.86674 0.00000 361.09280 288.65890 DYNA EXTERN> -1816.45075 -3768.24065 0.00000 -2550.19935 0.00000 DYNA PRESS> 0.00000 -2022.34135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829200 UPDECI: Nonbond update at step 829220 UPDECI: Nonbond update at step 829240 UPDECI: Nonbond update at step 829260 UPDECI: Nonbond update at step 829280 DYNA> 829300 1658.60000 -3795.91126 2026.33975 -5822.25100 296.98574 DYNA PROP> 20.94187 -3775.20848 2082.65231 20.70278 2065.13140 DYNA INTERN> 640.93267 935.12715 0.00000 403.96597 314.08854 DYNA EXTERN> -1820.54668 -3753.80942 0.00000 -2542.00923 0.00000 DYNA PRESS> 0.00000 -1376.75427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829300 UPDECI: Nonbond update at step 829320 UPDECI: Nonbond update at step 829340 UPDECI: Nonbond update at step 829360 UPDECI: Nonbond update at step 829380 DYNA> 829400 1658.80000 -3794.12244 2066.50713 -5860.62957 302.87278 DYNA PROP> 20.99849 -3774.61155 2123.63553 19.51089 1823.80403 DYNA INTERN> 649.86829 938.51129 0.00000 365.16387 301.48713 DYNA EXTERN> -1828.96315 -3744.62245 0.00000 -2542.07456 0.00000 DYNA PRESS> 0.00000 -1215.86935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 829400 1658.80000 -3794.12244 2066.50713 -5860.62957 302.87278 DYNA PROP> 20.99849 -3767.04695 2123.63553 27.07549 1823.80403 DYNA INTERN> 649.86829 938.51129 0.00000 365.16387 301.48713 DYNA EXTERN> -1828.96315 -3744.62245 0.00000 -2542.07456 0.00000 DYNA PRESS> 0.00000 -1215.86935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829400 UPDECI: Nonbond update at step 829420 UPDECI: Nonbond update at step 829440 UPDECI: Nonbond update at step 829460 UPDECI: Nonbond update at step 829480 DYNA> 829500 1659.00000 -3791.19704 2038.50969 -5829.70673 298.76940 DYNA PROP> 21.37036 -3773.27275 2096.66586 17.92429 1740.80107 DYNA INTERN> 635.82428 954.18390 0.00000 366.32049 305.92532 DYNA EXTERN> -1857.08008 -3713.60850 0.00000 -2521.27213 0.00000 DYNA PRESS> 0.00000 -1160.53405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829500 UPDECI: Nonbond update at step 829520 UPDECI: Nonbond update at step 829540 UPDECI: Nonbond update at step 829560 UPDECI: Nonbond update at step 829580 DYNA> 829600 1659.20000 -3790.95711 2060.22489 -5851.18201 301.95204 DYNA PROP> 21.02034 -3772.14272 2117.11263 18.81439 1967.14270 DYNA INTERN> 659.79350 932.48762 0.00000 371.90606 302.10936 DYNA EXTERN> -1856.77874 -3746.83214 0.00000 -2513.86765 0.00000 DYNA PRESS> 0.00000 -1311.42846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 829600 1659.20000 -3790.95711 2060.22489 -5851.18201 301.95204 DYNA PROP> 21.02034 -3773.22875 2117.11263 17.72836 1967.14270 DYNA INTERN> 659.79350 932.48762 0.00000 371.90606 302.10936 DYNA EXTERN> -1856.77874 -3746.83214 0.00000 -2513.86765 0.00000 DYNA PRESS> 0.00000 -1311.42846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829600 UPDECI: Nonbond update at step 829620 UPDECI: Nonbond update at step 829640 UPDECI: Nonbond update at step 829660 UPDECI: Nonbond update at step 829680 DYNA> 829700 1659.40000 -3789.61275 2022.78014 -5812.39289 296.46404 DYNA PROP> 21.20500 -3771.86130 2080.86833 17.75145 1113.15372 DYNA INTERN> 682.09141 967.58675 0.00000 357.62246 306.43631 DYNA EXTERN> -1894.04630 -3725.28353 0.00000 -2506.80000 0.00000 DYNA PRESS> 0.00000 -742.10248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829700 UPDECI: Nonbond update at step 829720 UPDECI: Nonbond update at step 829740 UPDECI: Nonbond update at step 829760 UPDECI: Nonbond update at step 829780 DYNA> 829800 1659.60000 -3789.50638 2069.64871 -5859.15508 303.33322 DYNA PROP> 21.33032 -3772.06031 2127.95334 17.44606 1262.03702 DYNA INTERN> 664.57479 943.44220 0.00000 351.97302 283.17569 DYNA EXTERN> -1849.50632 -3744.96216 0.00000 -2507.85231 0.00000 DYNA PRESS> 0.00000 -841.35802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 829800 1659.60000 -3789.50638 2069.64871 -5859.15508 303.33322 DYNA PROP> 21.33032 -3768.32461 2127.95334 21.18176 1262.03702 DYNA INTERN> 664.57479 943.44220 0.00000 351.97302 283.17569 DYNA EXTERN> -1849.50632 -3744.96216 0.00000 -2507.85231 0.00000 DYNA PRESS> 0.00000 -841.35802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829800 UPDECI: Nonbond update at step 829820 UPDECI: Nonbond update at step 829840 UPDECI: Nonbond update at step 829860 UPDECI: Nonbond update at step 829880 DYNA> 829900 1659.80000 -3790.77974 2017.29966 -5808.07940 295.66080 DYNA PROP> 21.06513 -3771.48415 2074.16061 19.29559 1329.09166 DYNA INTERN> 666.51257 919.43122 0.00000 393.91966 323.51523 DYNA EXTERN> -1865.08105 -3733.63725 0.00000 -2512.73977 0.00000 DYNA PRESS> 0.00000 -886.06110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 829900 UPDECI: Nonbond update at step 829920 UPDECI: Nonbond update at step 829940 UPDECI: Nonbond update at step 829960 UPDECI: Nonbond update at step 829980 DYNA> 830000 1660.00000 -3791.56144 2057.64309 -5849.20453 301.57364 DYNA PROP> 21.00445 -3772.07499 2114.38165 19.48645 1914.80588 DYNA INTERN> 676.50895 930.60057 0.00000 362.61655 306.13454 DYNA EXTERN> -1857.45375 -3750.25950 0.00000 -2517.35189 0.00000 DYNA PRESS> 0.00000 -1276.53725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1660.00000 -3792.69655 2043.87010 -5836.56665 299.55504 AVER PROP> 21.08121 -3773.59101 2101.19511 19.10555 2087.85788 AVER INTERN> 662.11910 941.88416 0.00000 375.76489 305.65904 AVER EXTERN> -1860.25260 -3732.57694 0.00000 -2529.16430 0.00000 AVER PRESS> 0.00000 -1391.90525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1660.00000 2.11741 24.86233 25.19936 3.64389 FLUC PROP> 0.23058 1.76657 24.21849 1.11361 753.50041 FLUC INTERN> 17.74149 20.06000 0.00000 15.69037 12.19262 FLUC EXTERN> 22.20781 18.83763 0.00000 16.43274 0.00000 FLUC PRESS> 0.00000 502.33361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.61370256E-03 5.61370256E-03 E AT STEP 0 : -3776.4007 -3776.4007 CORR. COEFFICIENT : 0.91733408 0.91733408 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 830000 1660.00000 -3791.56144 2057.64309 -5849.20453 301.57364 DYNA PROP> 21.00445 -3773.24071 2114.38165 18.32073 1914.80588 DYNA INTERN> 676.50895 930.60057 0.00000 362.61655 306.13454 DYNA EXTERN> -1857.45375 -3750.25950 0.00000 -2517.35189 0.00000 DYNA PRESS> 0.00000 -1276.53725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830000 UPDECI: Nonbond update at step 830020 UPDECI: Nonbond update at step 830040 UPDECI: Nonbond update at step 830060 UPDECI: Nonbond update at step 830080 DYNA> 830100 1660.20000 -3790.00107 2036.64121 -5826.64228 298.49555 DYNA PROP> 21.35244 -3773.13843 2095.24108 16.86263 2589.67502 DYNA INTERN> 685.47076 938.55046 0.00000 376.60097 299.94110 DYNA EXTERN> -1889.58607 -3709.96534 0.00000 -2527.65416 0.00000 DYNA PRESS> 0.00000 -1726.45001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830100 UPDECI: Nonbond update at step 830120 UPDECI: Nonbond update at step 830140 UPDECI: Nonbond update at step 830160 UPDECI: Nonbond update at step 830180 DYNA> 830200 1660.40000 -3791.04839 2024.10435 -5815.15274 296.65812 DYNA PROP> 21.44024 -3773.36606 2082.22077 17.68232 3746.23880 DYNA INTERN> 688.69962 964.22375 0.00000 365.30820 298.94908 DYNA EXTERN> -1890.83904 -3713.04698 0.00000 -2528.44737 0.00000 DYNA PRESS> 0.00000 -2497.49253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 830200 1660.40000 -3791.04839 2024.10435 -5815.15274 296.65812 DYNA PROP> 21.44024 -3770.79207 2082.22077 20.25632 3746.23880 DYNA INTERN> 688.69962 964.22375 0.00000 365.30820 298.94908 DYNA EXTERN> -1890.83904 -3713.04698 0.00000 -2528.44737 0.00000 DYNA PRESS> 0.00000 -2497.49253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830200 UPDECI: Nonbond update at step 830220 UPDECI: Nonbond update at step 830240 UPDECI: Nonbond update at step 830260 UPDECI: Nonbond update at step 830280 DYNA> 830300 1660.60000 -3791.72970 2036.70785 -5828.43754 298.50532 DYNA PROP> 21.02374 -3773.12393 2093.71643 18.60577 2330.68513 DYNA INTERN> 675.48758 944.22582 0.00000 374.44883 301.92491 DYNA EXTERN> -1875.14016 -3712.67829 0.00000 -2536.70624 0.00000 DYNA PRESS> 0.00000 -1553.79009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830300 UPDECI: Nonbond update at step 830320 UPDECI: Nonbond update at step 830340 UPDECI: Nonbond update at step 830360 UPDECI: Nonbond update at step 830380 DYNA> 830400 1660.80000 -3791.92142 2049.09892 -5841.02034 300.32139 DYNA PROP> 20.98238 -3772.99492 2106.41447 18.92650 1909.26838 DYNA INTERN> 638.93636 977.57198 0.00000 357.12086 307.64783 DYNA EXTERN> -1868.22004 -3718.58069 0.00000 -2535.49664 0.00000 DYNA PRESS> 0.00000 -1272.84559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 830400 1660.80000 -3791.92142 2049.09892 -5841.02034 300.32139 DYNA PROP> 20.98238 -3777.82801 2106.41447 14.09342 1909.26838 DYNA INTERN> 638.93636 977.57198 0.00000 357.12086 307.64783 DYNA EXTERN> -1868.22004 -3718.58069 0.00000 -2535.49664 0.00000 DYNA PRESS> 0.00000 -1272.84559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830400 UPDECI: Nonbond update at step 830420 UPDECI: Nonbond update at step 830440 UPDECI: Nonbond update at step 830460 UPDECI: Nonbond update at step 830480 DYNA> 830500 1661.00000 -3791.73254 2050.91424 -5842.64678 300.58744 DYNA PROP> 20.87639 -3772.29152 2107.59542 19.44102 3006.28205 DYNA INTERN> 648.93287 940.61654 0.00000 385.09313 317.34688 DYNA EXTERN> -1880.81593 -3710.83143 0.00000 -2542.98883 0.00000 DYNA PRESS> 0.00000 -2004.18803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830500 UPDECI: Nonbond update at step 830520 UPDECI: Nonbond update at step 830540 UPDECI: Nonbond update at step 830560 UPDECI: Nonbond update at step 830580 DYNA> 830600 1661.20000 -3791.52870 2022.31526 -5813.84396 296.39590 DYNA PROP> 20.99742 -3773.07417 2079.40116 18.45453 2131.78246 DYNA INTERN> 672.13687 962.59833 0.00000 366.44461 280.47597 DYNA EXTERN> -1860.92442 -3686.99645 0.00000 -2547.57886 0.00000 DYNA PRESS> 0.00000 -1421.18831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 830600 1661.20000 -3791.52870 2022.31526 -5813.84396 296.39590 DYNA PROP> 20.99742 -3774.81551 2079.40116 16.71319 2131.78246 DYNA INTERN> 672.13687 962.59833 0.00000 366.44461 280.47597 DYNA EXTERN> -1860.92442 -3686.99645 0.00000 -2547.57886 0.00000 DYNA PRESS> 0.00000 -1421.18831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830600 UPDECI: Nonbond update at step 830620 UPDECI: Nonbond update at step 830640 UPDECI: Nonbond update at step 830660 UPDECI: Nonbond update at step 830680 DYNA> 830700 1661.40000 -3791.23883 2033.99563 -5825.23445 298.10781 DYNA PROP> 20.70662 -3772.06635 2090.52943 19.17248 1707.75645 DYNA INTERN> 632.09560 976.40507 0.00000 368.35846 299.29973 DYNA EXTERN> -1852.18236 -3724.88162 0.00000 -2524.32932 0.00000 DYNA PRESS> 0.00000 -1138.50430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830700 UPDECI: Nonbond update at step 830720 UPDECI: Nonbond update at step 830740 UPDECI: Nonbond update at step 830760 UPDECI: Nonbond update at step 830780 DYNA> 830800 1661.60000 -3789.56854 2031.59398 -5821.16252 297.75582 DYNA PROP> 20.99901 -3771.80498 2088.61004 17.76356 1060.22975 DYNA INTERN> 665.96022 957.34167 0.00000 357.87593 292.44839 DYNA EXTERN> -1818.39154 -3742.04803 0.00000 -2534.34917 0.00000 DYNA PRESS> 0.00000 -706.81983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 830800 1661.60000 -3789.56854 2031.59398 -5821.16252 297.75582 DYNA PROP> 20.99901 -3760.32522 2088.61004 29.24332 1060.22975 DYNA INTERN> 665.96022 957.34167 0.00000 357.87593 292.44839 DYNA EXTERN> -1818.39154 -3742.04803 0.00000 -2534.34917 0.00000 DYNA PRESS> 0.00000 -706.81983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830800 UPDECI: Nonbond update at step 830820 UPDECI: Nonbond update at step 830840 UPDECI: Nonbond update at step 830860 UPDECI: Nonbond update at step 830880 DYNA> 830900 1661.80000 -3792.27172 2052.63043 -5844.90215 300.83897 DYNA PROP> 20.56690 -3772.45614 2107.23878 19.81558 2403.73350 DYNA INTERN> 650.51109 914.86504 0.00000 376.35101 312.10274 DYNA EXTERN> -1818.24107 -3729.98716 0.00000 -2550.50380 0.00000 DYNA PRESS> 0.00000 -1602.48900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 830900 UPDECI: Nonbond update at step 830920 UPDECI: Nonbond update at step 830940 UPDECI: Nonbond update at step 830960 UPDECI: Nonbond update at step 830980 DYNA> 831000 1662.00000 -3790.42421 2013.17656 -5803.60077 295.05651 DYNA PROP> 20.67860 -3772.06472 2069.20742 18.35949 2488.94118 DYNA INTERN> 650.53865 930.15190 0.00000 364.00505 336.11895 DYNA EXTERN> -1822.48615 -3721.25903 0.00000 -2540.67014 0.00000 DYNA PRESS> 0.00000 -1659.29412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1662.00000 -3791.49285 2038.95106 -5830.44391 298.83409 AVER PROP> 20.92310 -3772.61215 2095.59590 18.88070 2146.60767 AVER INTERN> 657.51844 949.22598 0.00000 371.77873 298.30763 AVER EXTERN> -1856.60451 -3715.25626 0.00000 -2535.41392 0.00000 AVER PRESS> 0.00000 -1431.07178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1662.00000 1.29050 24.71434 25.45194 3.62220 FLUC PROP> 0.24364 0.56214 24.09892 1.22902 724.99608 FLUC INTERN> 18.72867 20.31972 0.00000 10.27058 12.62812 FLUC EXTERN> 20.60756 17.71118 0.00000 8.73981 0.00000 FLUC PRESS> 0.00000 483.33072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.89031750E-04 9.89031750E-04 E AT STEP 0 : -3773.1072 -3773.1072 CORR. COEFFICIENT : 0.50789273 0.50789273 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 831000 1662.00000 -3790.42421 2013.17656 -5803.60077 295.05651 DYNA PROP> 20.67860 -3774.64067 2069.20742 15.78355 2488.94118 DYNA INTERN> 650.53865 930.15190 0.00000 364.00505 336.11895 DYNA EXTERN> -1822.48615 -3721.25903 0.00000 -2540.67014 0.00000 DYNA PRESS> 0.00000 -1659.29412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831000 UPDECI: Nonbond update at step 831020 UPDECI: Nonbond update at step 831040 UPDECI: Nonbond update at step 831060 UPDECI: Nonbond update at step 831080 DYNA> 831100 1662.20000 -3789.04639 1986.91833 -5775.96472 291.20804 DYNA PROP> 21.16264 -3772.39375 2044.66479 16.65264 2102.00589 DYNA INTERN> 671.19016 997.03595 0.00000 373.71567 301.23341 DYNA EXTERN> -1844.78044 -3719.94638 0.00000 -2554.41311 0.00000 DYNA PRESS> 0.00000 -1401.33726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831100 UPDECI: Nonbond update at step 831120 UPDECI: Nonbond update at step 831140 UPDECI: Nonbond update at step 831160 UPDECI: Nonbond update at step 831180 DYNA> 831200 1662.40000 -3791.19334 2019.96546 -5811.15880 296.05151 DYNA PROP> 20.42593 -3771.52474 2074.38179 19.66860 3534.72738 DYNA INTERN> 639.19226 946.11119 0.00000 398.55034 312.98138 DYNA EXTERN> -1867.40438 -3702.54512 0.00000 -2538.04447 0.00000 DYNA PRESS> 0.00000 -2356.48492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 831200 1662.40000 -3791.19334 2019.96546 -5811.15880 296.05151 DYNA PROP> 20.42593 -3769.62375 2074.38179 21.56959 3534.72738 DYNA INTERN> 639.19226 946.11119 0.00000 398.55034 312.98138 DYNA EXTERN> -1867.40438 -3702.54512 0.00000 -2538.04447 0.00000 DYNA PRESS> 0.00000 -2356.48492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831200 UPDECI: Nonbond update at step 831220 UPDECI: Nonbond update at step 831240 UPDECI: Nonbond update at step 831260 UPDECI: Nonbond update at step 831280 DYNA> 831300 1662.60000 -3789.69299 2048.12176 -5837.81474 300.17817 DYNA PROP> 20.79366 -3771.53804 2104.75148 18.15495 2735.94915 DYNA INTERN> 637.45999 932.16518 0.00000 398.01922 312.33662 DYNA EXTERN> -1871.15185 -3704.49077 0.00000 -2542.15314 0.00000 DYNA PRESS> 0.00000 -1823.96610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831300 UPDECI: Nonbond update at step 831320 UPDECI: Nonbond update at step 831340 UPDECI: Nonbond update at step 831360 UPDECI: Nonbond update at step 831380 DYNA> 831400 1662.80000 -3791.97069 2016.14289 -5808.11358 295.49126 DYNA PROP> 20.52982 -3771.49722 2071.34212 20.47347 2581.44234 DYNA INTERN> 651.21502 970.02725 0.00000 372.61520 296.11410 DYNA EXTERN> -1855.50570 -3695.50753 0.00000 -2547.07191 0.00000 DYNA PRESS> 0.00000 -1720.96156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 831400 1662.80000 -3791.97069 2016.14289 -5808.11358 295.49126 DYNA PROP> 20.52982 -3768.65666 2071.34212 23.31402 2581.44234 DYNA INTERN> 651.21502 970.02725 0.00000 372.61520 296.11410 DYNA EXTERN> -1855.50570 -3695.50753 0.00000 -2547.07191 0.00000 DYNA PRESS> 0.00000 -1720.96156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831400 UPDECI: Nonbond update at step 831420 UPDECI: Nonbond update at step 831440 UPDECI: Nonbond update at step 831460 UPDECI: Nonbond update at step 831480 DYNA> 831500 1663.00000 -3789.03937 2010.10787 -5799.14724 294.60676 DYNA PROP> 21.16978 -3772.14468 2068.23791 16.89469 1886.50195 DYNA INTERN> 661.23181 969.22620 0.00000 365.05646 314.30948 DYNA EXTERN> -1865.98147 -3700.91691 0.00000 -2542.07282 0.00000 DYNA PRESS> 0.00000 -1257.66796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831500 UPDECI: Nonbond update at step 831520 UPDECI: Nonbond update at step 831540 UPDECI: Nonbond update at step 831560 UPDECI: Nonbond update at step 831580 DYNA> 831600 1663.20000 -3790.91824 2000.06683 -5790.98507 293.13511 DYNA PROP> 20.94571 -3771.64667 2056.12502 19.27157 1809.58043 DYNA INTERN> 670.30383 924.71145 0.00000 390.02668 286.03297 DYNA EXTERN> -1829.44438 -3694.87631 0.00000 -2537.73932 0.00000 DYNA PRESS> 0.00000 -1206.38696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 831600 1663.20000 -3790.91824 2000.06683 -5790.98507 293.13511 DYNA PROP> 20.94571 -3773.61353 2056.12502 17.30471 1809.58043 DYNA INTERN> 670.30383 924.71145 0.00000 390.02668 286.03297 DYNA EXTERN> -1829.44438 -3694.87631 0.00000 -2537.73932 0.00000 DYNA PRESS> 0.00000 -1206.38696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831600 UPDECI: Nonbond update at step 831620 UPDECI: Nonbond update at step 831640 UPDECI: Nonbond update at step 831660 UPDECI: Nonbond update at step 831680 DYNA> 831700 1663.40000 -3791.26061 1989.47755 -5780.73816 291.58312 DYNA PROP> 20.66284 -3771.77816 2045.39814 19.48245 1710.24685 DYNA INTERN> 649.72471 988.07999 0.00000 370.45740 295.64371 DYNA EXTERN> -1836.04532 -3707.06801 0.00000 -2541.53066 0.00000 DYNA PRESS> 0.00000 -1140.16457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831700 UPDECI: Nonbond update at step 831720 UPDECI: Nonbond update at step 831740 UPDECI: Nonbond update at step 831760 UPDECI: Nonbond update at step 831780 DYNA> 831800 1663.60000 -3788.93294 2030.64542 -5819.57836 297.61679 DYNA PROP> 21.06222 -3771.93954 2088.38891 16.99340 1431.62021 DYNA INTERN> 653.71107 953.15802 0.00000 369.73164 302.60546 DYNA EXTERN> -1833.77077 -3721.17104 0.00000 -2543.84273 0.00000 DYNA PRESS> 0.00000 -954.41348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 831800 1663.60000 -3788.93294 2030.64542 -5819.57836 297.61679 DYNA PROP> 21.06222 -3774.39186 2088.38891 14.54108 1431.62021 DYNA INTERN> 653.71107 953.15802 0.00000 369.73164 302.60546 DYNA EXTERN> -1833.77077 -3721.17104 0.00000 -2543.84273 0.00000 DYNA PRESS> 0.00000 -954.41348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831800 UPDECI: Nonbond update at step 831820 UPDECI: Nonbond update at step 831840 UPDECI: Nonbond update at step 831860 UPDECI: Nonbond update at step 831880 DYNA> 831900 1663.80000 -3789.70508 2047.39403 -5837.09911 300.07151 DYNA PROP> 20.73082 -3770.29788 2103.54986 19.40721 3003.56594 DYNA INTERN> 646.29243 937.18553 0.00000 403.25698 298.46949 DYNA EXTERN> -1877.60602 -3701.41724 0.00000 -2543.28028 0.00000 DYNA PRESS> 0.00000 -2002.37730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 831900 UPDECI: Nonbond update at step 831920 UPDECI: Nonbond update at step 831940 UPDECI: Nonbond update at step 831960 UPDECI: Nonbond update at step 831980 DYNA> 832000 1664.00000 -3789.87748 2029.84731 -5819.72479 297.49982 DYNA PROP> 20.92071 -3770.94060 2086.74700 18.93688 765.79192 DYNA INTERN> 659.26517 946.10077 0.00000 379.26780 307.84820 DYNA EXTERN> -1824.15853 -3753.47854 0.00000 -2534.56966 0.00000 DYNA PRESS> 0.00000 -510.52794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1664.00000 -3790.31039 2026.46892 -5816.77932 297.00467 AVER PROP> 20.80067 -3771.55229 2082.74651 18.75811 2080.52948 AVER INTERN> 646.38538 946.53062 0.00000 381.40218 302.67262 AVER EXTERN> -1847.19132 -3704.84930 0.00000 -2541.72951 0.00000 AVER PRESS> 0.00000 -1387.01965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1664.00000 1.20143 24.54546 25.12556 3.59745 FLUC PROP> 0.24024 0.52448 23.94084 1.22055 686.86852 FLUC INTERN> 18.13107 21.43744 0.00000 14.88190 11.95771 FLUC EXTERN> 18.48224 15.02251 0.00000 6.38103 0.00000 FLUC PRESS> 0.00000 457.91234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37920375E-03 1.37920375E-03 E AT STEP 0 : -3772.2426 -3772.2426 CORR. COEFFICIENT : 0.75912212 0.75912212 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 832000 1664.00000 -3789.87748 2029.84731 -5819.72479 297.49982 DYNA PROP> 20.92071 -3775.65976 2086.74700 14.21773 765.79192 DYNA INTERN> 659.26517 946.10077 0.00000 379.26780 307.84820 DYNA EXTERN> -1824.15853 -3753.47854 0.00000 -2534.56966 0.00000 DYNA PRESS> 0.00000 -510.52794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832000 UPDECI: Nonbond update at step 832020 UPDECI: Nonbond update at step 832040 UPDECI: Nonbond update at step 832060 UPDECI: Nonbond update at step 832080 DYNA> 832100 1664.20000 -3788.00402 2029.43089 -5817.43490 297.43879 DYNA PROP> 21.16727 -3770.03283 2087.72873 17.97119 2013.90672 DYNA INTERN> 669.65735 940.88922 0.00000 375.22538 300.67427 DYNA EXTERN> -1854.89654 -3706.06478 0.00000 -2542.91980 0.00000 DYNA PRESS> 0.00000 -1342.60448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832100 UPDECI: Nonbond update at step 832120 UPDECI: Nonbond update at step 832140 UPDECI: Nonbond update at step 832160 UPDECI: Nonbond update at step 832180 DYNA> 832200 1664.40000 -3789.11462 2016.97149 -5806.08611 295.61271 DYNA PROP> 21.07094 -3770.23621 2074.49134 18.87841 2721.36502 DYNA INTERN> 670.67338 956.06914 0.00000 368.01692 307.58228 DYNA EXTERN> -1842.07883 -3734.97427 0.00000 -2531.37473 0.00000 DYNA PRESS> 0.00000 -1814.24335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 832200 1664.40000 -3789.11462 2016.97149 -5806.08611 295.61271 DYNA PROP> 21.07094 -3771.96721 2074.49134 17.14741 2721.36502 DYNA INTERN> 670.67338 956.06914 0.00000 368.01692 307.58228 DYNA EXTERN> -1842.07883 -3734.97427 0.00000 -2531.37473 0.00000 DYNA PRESS> 0.00000 -1814.24335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832200 UPDECI: Nonbond update at step 832220 UPDECI: Nonbond update at step 832240 UPDECI: Nonbond update at step 832260 UPDECI: Nonbond update at step 832280 DYNA> 832300 1664.60000 -3789.44942 2061.17538 -5850.62480 302.09135 DYNA PROP> 20.59646 -3769.86550 2117.28696 19.58392 1672.05712 DYNA INTERN> 641.51267 948.21423 0.00000 371.75372 312.28228 DYNA EXTERN> -1880.05317 -3714.71688 0.00000 -2529.61765 0.00000 DYNA PRESS> 0.00000 -1114.70475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832300 UPDECI: Nonbond update at step 832320 UPDECI: Nonbond update at step 832340 UPDECI: Nonbond update at step 832360 UPDECI: Nonbond update at step 832380 DYNA> 832400 1664.80000 -3788.08043 2031.00712 -5819.08755 297.66980 DYNA PROP> 20.85122 -3770.33347 2088.57661 17.74697 2050.94739 DYNA INTERN> 661.60490 944.25991 0.00000 362.71798 321.37647 DYNA EXTERN> -1837.98537 -3748.80095 0.00000 -2522.26050 0.00000 DYNA PRESS> 0.00000 -1367.29826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 832400 1664.80000 -3788.08043 2031.00712 -5819.08755 297.66980 DYNA PROP> 20.85122 -3774.94637 2088.57661 13.13406 2050.94739 DYNA INTERN> 661.60490 944.25991 0.00000 362.71798 321.37647 DYNA EXTERN> -1837.98537 -3748.80095 0.00000 -2522.26050 0.00000 DYNA PRESS> 0.00000 -1367.29826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832400 UPDECI: Nonbond update at step 832420 UPDECI: Nonbond update at step 832440 UPDECI: Nonbond update at step 832460 UPDECI: Nonbond update at step 832480 DYNA> 832500 1665.00000 -3791.89207 2005.29630 -5797.18837 293.90156 DYNA PROP> 20.36684 -3770.76436 2059.84707 21.12772 1672.64032 DYNA INTERN> 632.64477 980.05579 0.00000 377.43741 299.78318 DYNA EXTERN> -1852.30020 -3701.65900 0.00000 -2533.15033 0.00000 DYNA PRESS> 0.00000 -1115.09355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832500 UPDECI: Nonbond update at step 832520 UPDECI: Nonbond update at step 832540 UPDECI: Nonbond update at step 832560 UPDECI: Nonbond update at step 832580 DYNA> 832600 1665.20000 -3789.88572 2015.41929 -5805.30501 295.38521 DYNA PROP> 21.11734 -3770.99038 2073.26068 18.89533 2250.49333 DYNA INTERN> 663.62412 949.43013 0.00000 369.11026 303.87467 DYNA EXTERN> -1851.89164 -3710.40233 0.00000 -2529.05022 0.00000 DYNA PRESS> 0.00000 -1500.32889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 832600 1665.20000 -3789.88572 2015.41929 -5805.30501 295.38521 DYNA PROP> 21.11734 -3772.32887 2073.26068 17.55685 2250.49333 DYNA INTERN> 663.62412 949.43013 0.00000 369.11026 303.87467 DYNA EXTERN> -1851.89164 -3710.40233 0.00000 -2529.05022 0.00000 DYNA PRESS> 0.00000 -1500.32889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832600 UPDECI: Nonbond update at step 832620 UPDECI: Nonbond update at step 832640 UPDECI: Nonbond update at step 832660 UPDECI: Nonbond update at step 832680 DYNA> 832700 1665.40000 -3789.49693 2013.25115 -5802.74809 295.06744 DYNA PROP> 20.74257 -3769.89806 2070.22616 19.59887 1329.80231 DYNA INTERN> 636.37093 960.34642 0.00000 393.23090 309.58820 DYNA EXTERN> -1855.46029 -3722.01145 0.00000 -2524.81281 0.00000 DYNA PRESS> 0.00000 -886.53487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832700 UPDECI: Nonbond update at step 832720 UPDECI: Nonbond update at step 832740 UPDECI: Nonbond update at step 832760 UPDECI: Nonbond update at step 832780 DYNA> 832800 1665.60000 -3789.97015 2049.52481 -5839.49495 300.38381 DYNA PROP> 20.84056 -3770.50995 2105.64526 19.46020 1922.11437 DYNA INTERN> 655.11241 912.95269 0.00000 388.11340 308.69919 DYNA EXTERN> -1857.29756 -3717.60372 0.00000 -2529.47136 0.00000 DYNA PRESS> 0.00000 -1281.40958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 832800 1665.60000 -3789.97015 2049.52481 -5839.49495 300.38381 DYNA PROP> 20.84056 -3774.93050 2105.64526 15.03964 1922.11437 DYNA INTERN> 655.11241 912.95269 0.00000 388.11340 308.69919 DYNA EXTERN> -1857.29756 -3717.60372 0.00000 -2529.47136 0.00000 DYNA PRESS> 0.00000 -1281.40958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832800 UPDECI: Nonbond update at step 832820 UPDECI: Nonbond update at step 832840 UPDECI: Nonbond update at step 832860 UPDECI: Nonbond update at step 832880 DYNA> 832900 1665.80000 -3788.92506 2027.76585 -5816.69092 297.19476 DYNA PROP> 20.89897 -3770.07170 2084.46396 18.85336 1650.49721 DYNA INTERN> 657.70014 938.42323 0.00000 401.48405 307.04989 DYNA EXTERN> -1855.00916 -3740.67231 0.00000 -2525.66675 0.00000 DYNA PRESS> 0.00000 -1100.33147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 832900 UPDECI: Nonbond update at step 832920 UPDECI: Nonbond update at step 832940 UPDECI: Nonbond update at step 832960 UPDECI: Nonbond update at step 832980 DYNA> 833000 1666.00000 -3789.10008 2012.30270 -5801.40278 294.92844 DYNA PROP> 20.95506 -3770.38604 2069.79532 18.71404 1499.17938 DYNA INTERN> 663.80439 948.78664 0.00000 393.74972 299.97479 DYNA EXTERN> -1836.86668 -3742.88592 0.00000 -2527.96572 0.00000 DYNA PRESS> 0.00000 -999.45292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1666.00000 -3789.33695 2038.90847 -5828.24542 298.82785 AVER PROP> 20.92364 -3770.33551 2095.90845 19.00144 2038.93023 AVER INTERN> 655.27530 941.28222 0.00000 381.77185 305.32259 AVER EXTERN> -1857.16959 -3724.69758 0.00000 -2530.03022 0.00000 AVER PRESS> 0.00000 -1359.28682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1666.00000 1.09100 25.54300 26.10320 3.74365 FLUC PROP> 0.20894 0.35108 24.97727 1.13297 659.20541 FLUC INTERN> 17.07359 21.94966 0.00000 11.91003 11.57219 FLUC EXTERN> 17.70627 19.11735 0.00000 5.73231 0.00000 FLUC PRESS> 0.00000 439.47027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.86349956E-04 1.86349956E-04 E AT STEP 0 : -3770.4288 -3770.4288 CORR. COEFFICIENT : 0.15322690 0.15322690 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 833000 1666.00000 -3789.10008 2012.30270 -5801.40278 294.92844 DYNA PROP> 20.95506 -3768.98468 2069.79532 20.11540 1499.17938 DYNA INTERN> 663.80439 948.78664 0.00000 393.74972 299.97479 DYNA EXTERN> -1836.86668 -3742.88592 0.00000 -2527.96572 0.00000 DYNA PRESS> 0.00000 -999.45292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833000 UPDECI: Nonbond update at step 833020 UPDECI: Nonbond update at step 833040 UPDECI: Nonbond update at step 833060 UPDECI: Nonbond update at step 833080 DYNA> 833100 1666.20000 -3788.83853 2025.84278 -5814.68131 296.91291 DYNA PROP> 21.12924 -3770.78943 2083.43993 18.04910 2894.12340 DYNA INTERN> 674.40557 956.32529 0.00000 407.45534 281.84150 DYNA EXTERN> -1909.25707 -3695.38785 0.00000 -2530.06408 0.00000 DYNA PRESS> 0.00000 -1929.41560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833100 UPDECI: Nonbond update at step 833120 UPDECI: Nonbond update at step 833140 UPDECI: Nonbond update at step 833160 UPDECI: Nonbond update at step 833180 DYNA> 833200 1666.40000 -3788.67525 2080.33371 -5869.00896 304.89924 DYNA PROP> 21.04804 -3769.45100 2136.49997 19.22424 3181.55154 DYNA INTERN> 683.50689 911.81411 0.00000 367.41656 298.67899 DYNA EXTERN> -1880.42418 -3719.03407 0.00000 -2530.96727 0.00000 DYNA PRESS> 0.00000 -2121.03436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 833200 1666.40000 -3788.67525 2080.33371 -5869.00896 304.89924 DYNA PROP> 21.04804 -3775.67788 2136.49997 12.99737 3181.55154 DYNA INTERN> 683.50689 911.81411 0.00000 367.41656 298.67899 DYNA EXTERN> -1880.42418 -3719.03407 0.00000 -2530.96727 0.00000 DYNA PRESS> 0.00000 -2121.03436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833200 UPDECI: Nonbond update at step 833220 UPDECI: Nonbond update at step 833240 UPDECI: Nonbond update at step 833260 UPDECI: Nonbond update at step 833280 DYNA> 833300 1666.60000 -3786.07330 2029.43847 -5815.51177 297.43990 DYNA PROP> 21.16428 -3768.73411 2086.74915 17.33919 2440.23912 DYNA INTERN> 671.14366 935.94112 0.00000 382.56396 299.22233 DYNA EXTERN> -1834.87675 -3765.99749 0.00000 -2503.50860 0.00000 DYNA PRESS> 0.00000 -1626.82608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833300 UPDECI: Nonbond update at step 833320 UPDECI: Nonbond update at step 833340 UPDECI: Nonbond update at step 833360 UPDECI: Nonbond update at step 833380 DYNA> 833400 1666.80000 -3786.42937 2023.88170 -5810.31107 296.62548 DYNA PROP> 21.16111 -3768.59371 2081.58169 17.83565 1337.56174 DYNA INTERN> 660.55213 977.86692 0.00000 381.02010 291.00959 DYNA EXTERN> -1872.89759 -3741.75616 0.00000 -2506.10605 0.00000 DYNA PRESS> 0.00000 -891.70783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 833400 1666.80000 -3786.42937 2023.88170 -5810.31107 296.62548 DYNA PROP> 21.16111 -3767.02659 2081.58169 19.40278 1337.56174 DYNA INTERN> 660.55213 977.86692 0.00000 381.02010 291.00959 DYNA EXTERN> -1872.89759 -3741.75616 0.00000 -2506.10605 0.00000 DYNA PRESS> 0.00000 -891.70783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833400 UPDECI: Nonbond update at step 833420 UPDECI: Nonbond update at step 833440 UPDECI: Nonbond update at step 833460 UPDECI: Nonbond update at step 833480 DYNA> 833500 1667.00000 -3786.16110 2026.12100 -5812.28211 296.95368 DYNA PROP> 21.29810 -3768.78427 2084.32292 17.37683 1655.51868 DYNA INTERN> 661.47349 955.25518 0.00000 382.96852 307.16785 DYNA EXTERN> -1856.55965 -3753.92961 0.00000 -2508.65789 0.00000 DYNA PRESS> 0.00000 -1103.67912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833500 UPDECI: Nonbond update at step 833520 UPDECI: Nonbond update at step 833540 UPDECI: Nonbond update at step 833560 UPDECI: Nonbond update at step 833580 DYNA> 833600 1667.20000 -3788.56324 2069.39440 -5857.95765 303.29595 DYNA PROP> 20.93174 -3769.05469 2125.72972 19.50855 85.68057 DYNA INTERN> 637.91040 949.64524 0.00000 374.66891 305.12702 DYNA EXTERN> -1858.95034 -3748.24476 0.00000 -2518.11411 0.00000 DYNA PRESS> 0.00000 -57.12038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 833600 1667.20000 -3788.56324 2069.39440 -5857.95765 303.29595 DYNA PROP> 20.93174 -3769.86150 2125.72972 18.70174 85.68057 DYNA INTERN> 637.91040 949.64524 0.00000 374.66891 305.12702 DYNA EXTERN> -1858.95034 -3748.24476 0.00000 -2518.11411 0.00000 DYNA PRESS> 0.00000 -57.12038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833600 UPDECI: Nonbond update at step 833620 UPDECI: Nonbond update at step 833640 UPDECI: Nonbond update at step 833660 UPDECI: Nonbond update at step 833680 DYNA> 833700 1667.40000 -3787.93980 2040.42258 -5828.36239 299.04976 DYNA PROP> 21.22914 -3769.87721 2098.47048 18.06259 1921.50992 DYNA INTERN> 687.63002 920.03680 0.00000 383.14970 291.50025 DYNA EXTERN> -1831.69841 -3746.31332 0.00000 -2532.66743 0.00000 DYNA PRESS> 0.00000 -1281.00661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833700 UPDECI: Nonbond update at step 833720 UPDECI: Nonbond update at step 833740 UPDECI: Nonbond update at step 833760 UPDECI: Nonbond update at step 833780 DYNA> 833800 1667.60000 -3789.20943 2037.13391 -5826.34333 298.56776 DYNA PROP> 20.95973 -3770.48651 2094.29469 18.72292 1963.16356 DYNA INTERN> 662.73183 950.99030 0.00000 379.46353 286.71198 DYNA EXTERN> -1846.63058 -3710.45937 0.00000 -2549.15103 0.00000 DYNA PRESS> 0.00000 -1308.77570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 833800 1667.60000 -3789.20943 2037.13391 -5826.34333 298.56776 DYNA PROP> 20.95973 -3769.65269 2094.29469 19.55673 1963.16356 DYNA INTERN> 662.73183 950.99030 0.00000 379.46353 286.71198 DYNA EXTERN> -1846.63058 -3710.45937 0.00000 -2549.15103 0.00000 DYNA PRESS> 0.00000 -1308.77570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833800 UPDECI: Nonbond update at step 833820 UPDECI: Nonbond update at step 833840 UPDECI: Nonbond update at step 833860 UPDECI: Nonbond update at step 833880 DYNA> 833900 1667.80000 -3788.65383 1988.78703 -5777.44086 291.48192 DYNA PROP> 21.33565 -3771.25210 2047.43848 17.40173 3369.92723 DYNA INTERN> 698.42224 930.70985 0.00000 393.52058 298.18951 DYNA EXTERN> -1819.48207 -3712.18161 0.00000 -2566.61936 0.00000 DYNA PRESS> 0.00000 -2246.61815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 833900 UPDECI: Nonbond update at step 833920 UPDECI: Nonbond update at step 833940 UPDECI: Nonbond update at step 833960 UPDECI: Nonbond update at step 833980 DYNA> 834000 1668.00000 -3790.80843 2062.72383 -5853.53226 302.31829 DYNA PROP> 20.80723 -3771.19570 2119.48113 19.61273 2019.16495 DYNA INTERN> 635.39836 952.55188 0.00000 352.02859 291.07732 DYNA EXTERN> -1854.28263 -3657.79356 0.00000 -2572.51221 0.00000 DYNA PRESS> 0.00000 -1346.10997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1668.00000 -3788.66613 2044.15325 -5832.81938 299.59654 AVER PROP> 20.96581 -3769.72083 2100.98633 18.94530 2126.67814 AVER INTERN> 658.42227 938.74215 0.00000 378.28168 300.54786 AVER EXTERN> -1854.92294 -3723.50250 0.00000 -2530.38790 0.00000 AVER PRESS> 0.00000 -1417.78543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1668.00000 1.47043 24.33781 24.97990 3.56701 FLUC PROP> 0.22852 1.01965 23.69142 1.12594 742.60573 FLUC INTERN> 18.07927 21.85995 0.00000 12.34499 11.88293 FLUC EXTERN> 24.20900 26.35813 0.00000 20.76899 0.00000 FLUC PRESS> 0.00000 495.07048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.63921443E-04 -8.63921443E-04 E AT STEP 0 : -3769.2884 -3769.2884 CORR. COEFFICIENT : -0.24458751 -0.24458751 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 834000 1668.00000 -3790.80843 2062.72383 -5853.53226 302.31829 DYNA PROP> 20.80723 -3770.54960 2119.48113 20.25883 2019.16495 DYNA INTERN> 635.39836 952.55188 0.00000 352.02859 291.07732 DYNA EXTERN> -1854.28263 -3657.79356 0.00000 -2572.51221 0.00000 DYNA PRESS> 0.00000 -1346.10997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834000 UPDECI: Nonbond update at step 834020 UPDECI: Nonbond update at step 834040 UPDECI: Nonbond update at step 834060 UPDECI: Nonbond update at step 834080 DYNA> 834100 1668.20000 -3789.75971 2041.67136 -5831.43107 299.23278 DYNA PROP> 21.01692 -3771.07819 2098.79361 18.68152 2296.18215 DYNA INTERN> 649.56461 962.09448 0.00000 376.27761 282.01345 DYNA EXTERN> -1834.93681 -3703.73097 0.00000 -2562.71345 0.00000 DYNA PRESS> 0.00000 -1530.78810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834100 UPDECI: Nonbond update at step 834120 UPDECI: Nonbond update at step 834140 UPDECI: Nonbond update at step 834160 UPDECI: Nonbond update at step 834180 DYNA> 834200 1668.40000 -3790.12844 2037.72718 -5827.85562 298.65471 DYNA PROP> 20.72190 -3770.68111 2094.41782 19.44734 1163.92815 DYNA INTERN> 653.17858 917.42782 0.00000 375.86318 291.70817 DYNA EXTERN> -1820.26252 -3709.05931 0.00000 -2536.71153 0.00000 DYNA PRESS> 0.00000 -775.95210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 834200 1668.40000 -3790.12844 2037.72718 -5827.85562 298.65471 DYNA PROP> 20.72190 -3777.99295 2094.41782 12.13550 1163.92815 DYNA INTERN> 653.17858 917.42782 0.00000 375.86318 291.70817 DYNA EXTERN> -1820.26252 -3709.05931 0.00000 -2536.71153 0.00000 DYNA PRESS> 0.00000 -775.95210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834200 UPDECI: Nonbond update at step 834220 UPDECI: Nonbond update at step 834240 UPDECI: Nonbond update at step 834260 UPDECI: Nonbond update at step 834280 DYNA> 834300 1668.60000 -3789.61477 2081.39606 -5871.01083 305.05494 DYNA PROP> 20.90053 -3770.66389 2138.02705 18.95088 2508.06541 DYNA INTERN> 664.67610 922.13293 0.00000 374.20964 302.67530 DYNA EXTERN> -1853.63378 -3736.01779 0.00000 -2545.05322 0.00000 DYNA PRESS> 0.00000 -1672.04360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834300 UPDECI: Nonbond update at step 834320 UPDECI: Nonbond update at step 834340 UPDECI: Nonbond update at step 834360 UPDECI: Nonbond update at step 834380 DYNA> 834400 1668.80000 -3790.26295 2072.34830 -5862.61125 303.72888 DYNA PROP> 20.60115 -3770.05087 2127.78050 20.21208 2236.31934 DYNA INTERN> 634.99538 901.68368 0.00000 365.04261 320.48404 DYNA EXTERN> -1823.94559 -3716.85537 0.00000 -2544.01599 0.00000 DYNA PRESS> 0.00000 -1490.87956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 834400 1668.80000 -3790.26295 2072.34830 -5862.61125 303.72888 DYNA PROP> 20.60115 -3775.71574 2127.78050 14.54721 2236.31934 DYNA INTERN> 634.99538 901.68368 0.00000 365.04261 320.48404 DYNA EXTERN> -1823.94559 -3716.85537 0.00000 -2544.01599 0.00000 DYNA PRESS> 0.00000 -1490.87956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834400 UPDECI: Nonbond update at step 834420 UPDECI: Nonbond update at step 834440 UPDECI: Nonbond update at step 834460 UPDECI: Nonbond update at step 834480 DYNA> 834500 1669.00000 -3789.77240 2056.83595 -5846.60834 301.45535 DYNA PROP> 21.07311 -3771.29654 2114.30009 18.47586 2102.41456 DYNA INTERN> 647.04042 949.79313 0.00000 358.20956 311.26035 DYNA EXTERN> -1841.97086 -3708.97184 0.00000 -2561.96910 0.00000 DYNA PRESS> 0.00000 -1401.60971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834500 UPDECI: Nonbond update at step 834520 UPDECI: Nonbond update at step 834540 UPDECI: Nonbond update at step 834560 UPDECI: Nonbond update at step 834580 DYNA> 834600 1669.20000 -3790.38101 2023.72383 -5814.10484 296.60235 DYNA PROP> 20.97928 -3770.83614 2080.99757 19.54487 3232.55425 DYNA INTERN> 669.22180 969.40567 0.00000 373.85978 306.94257 DYNA EXTERN> -1842.51227 -3736.77798 0.00000 -2554.24441 0.00000 DYNA PRESS> 0.00000 -2155.03616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 834600 1669.20000 -3790.38101 2023.72383 -5814.10484 296.60235 DYNA PROP> 20.97928 -3772.39680 2080.99757 17.98421 3232.55425 DYNA INTERN> 669.22180 969.40567 0.00000 373.85978 306.94257 DYNA EXTERN> -1842.51227 -3736.77798 0.00000 -2554.24441 0.00000 DYNA PRESS> 0.00000 -2155.03616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834600 UPDECI: Nonbond update at step 834620 UPDECI: Nonbond update at step 834640 UPDECI: Nonbond update at step 834660 UPDECI: Nonbond update at step 834680 DYNA> 834700 1669.40000 -3787.43428 2016.12688 -5803.56116 295.48892 DYNA PROP> 21.55008 -3770.95684 2076.35528 16.47745 1380.65679 DYNA INTERN> 668.32241 928.00616 0.00000 380.77244 302.01885 DYNA EXTERN> -1813.25167 -3720.17932 0.00000 -2549.25003 0.00000 DYNA PRESS> 0.00000 -920.43786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834700 UPDECI: Nonbond update at step 834720 UPDECI: Nonbond update at step 834740 UPDECI: Nonbond update at step 834760 UPDECI: Nonbond update at step 834780 DYNA> 834800 1669.60000 -3790.74203 2029.94938 -5820.69140 297.51478 DYNA PROP> 20.92528 -3770.60894 2086.62268 20.13309 798.05128 DYNA INTERN> 616.35901 932.35763 0.00000 398.55394 297.59377 DYNA EXTERN> -1812.39278 -3694.21884 0.00000 -2558.94413 0.00000 DYNA PRESS> 0.00000 -532.03419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 834800 1669.60000 -3790.74203 2029.94938 -5820.69140 297.51478 DYNA PROP> 20.92528 -3767.31188 2086.62268 23.43014 798.05128 DYNA INTERN> 616.35901 932.35763 0.00000 398.55394 297.59377 DYNA EXTERN> -1812.39278 -3694.21884 0.00000 -2558.94413 0.00000 DYNA PRESS> 0.00000 -532.03419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834800 UPDECI: Nonbond update at step 834820 UPDECI: Nonbond update at step 834840 UPDECI: Nonbond update at step 834860 UPDECI: Nonbond update at step 834880 DYNA> 834900 1669.80000 -3791.07589 2031.98257 -5823.05846 297.81277 DYNA PROP> 20.82744 -3771.21167 2089.27720 19.86422 2315.90369 DYNA INTERN> 642.24186 967.74250 0.00000 371.48981 306.25331 DYNA EXTERN> -1816.66078 -3722.42275 0.00000 -2571.70241 0.00000 DYNA PRESS> 0.00000 -1543.93579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 834900 UPDECI: Nonbond update at step 834920 UPDECI: Nonbond update at step 834940 UPDECI: Nonbond update at step 834960 UPDECI: Nonbond update at step 834980 DYNA> 835000 1670.00000 -3790.89150 2027.92427 -5818.81577 297.21797 DYNA PROP> 21.01940 -3770.48584 2085.07928 20.40566 1587.88633 DYNA INTERN> 649.95276 933.77025 0.00000 365.15042 311.73185 DYNA EXTERN> -1806.22014 -3722.00779 0.00000 -2551.19312 0.00000 DYNA PRESS> 0.00000 -1058.59089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1670.00000 -3789.89367 2038.89950 -5828.79317 298.82653 AVER PROP> 21.07447 -3770.78286 2096.22559 19.11082 2080.50628 AVER INTERN> 655.83156 937.07886 0.00000 372.76371 304.28689 AVER EXTERN> -1832.04055 -3713.39271 0.00000 -2553.32093 0.00000 AVER PRESS> 0.00000 -1387.00419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1670.00000 1.17666 25.81213 26.42256 3.78309 FLUC PROP> 0.23790 0.31192 25.05207 1.23351 756.06857 FLUC INTERN> 17.33114 21.71509 0.00000 11.77223 12.87954 FLUC EXTERN> 18.97653 18.10694 0.00000 9.06072 0.00000 FLUC PRESS> 0.00000 504.04572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.55773952E-05 -8.55773952E-05 E AT STEP 0 : -3770.7400 -3770.7400 CORR. COEFFICIENT : -7.92010973E-02 -7.92010973E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 835000 1670.00000 -3790.89150 2027.92427 -5818.81577 297.21797 DYNA PROP> 21.01940 -3763.81558 2085.07928 27.07592 1587.88633 DYNA INTERN> 649.95276 933.77025 0.00000 365.15042 311.73185 DYNA EXTERN> -1806.22014 -3722.00779 0.00000 -2551.19312 0.00000 DYNA PRESS> 0.00000 -1058.59089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835000 UPDECI: Nonbond update at step 835020 UPDECI: Nonbond update at step 835040 UPDECI: Nonbond update at step 835060 UPDECI: Nonbond update at step 835080 DYNA> 835100 1670.20000 -3790.51229 2046.25400 -5836.76629 299.90443 DYNA PROP> 21.06234 -3770.21051 2103.04050 20.30178 1825.15095 DYNA INTERN> 665.18786 919.56353 0.00000 385.13372 293.88182 DYNA EXTERN> -1848.89232 -3691.30069 0.00000 -2560.34020 0.00000 DYNA PRESS> 0.00000 -1216.76730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835100 UPDECI: Nonbond update at step 835120 UPDECI: Nonbond update at step 835140 UPDECI: Nonbond update at step 835160 UPDECI: Nonbond update at step 835180 DYNA> 835200 1670.40000 -3791.28956 2050.33280 -5841.62236 300.50223 DYNA PROP> 20.98871 -3770.28200 2107.17006 21.00756 3617.95161 DYNA INTERN> 681.20562 911.10720 0.00000 385.85806 302.51501 DYNA EXTERN> -1856.38375 -3702.17980 0.00000 -2563.74470 0.00000 DYNA PRESS> 0.00000 -2411.96774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 835200 1670.40000 -3791.28956 2050.33280 -5841.62236 300.50223 DYNA PROP> 20.98871 -3774.11533 2107.17006 17.17422 3617.95161 DYNA INTERN> 681.20562 911.10720 0.00000 385.85806 302.51501 DYNA EXTERN> -1856.38375 -3702.17980 0.00000 -2563.74470 0.00000 DYNA PRESS> 0.00000 -2411.96774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835200 UPDECI: Nonbond update at step 835220 UPDECI: Nonbond update at step 835240 UPDECI: Nonbond update at step 835260 UPDECI: Nonbond update at step 835280 DYNA> 835300 1670.60000 -3789.85060 2033.46671 -5823.31731 298.03029 DYNA PROP> 21.31759 -3770.13787 2091.56688 19.71274 1886.10949 DYNA INTERN> 655.88102 930.43780 0.00000 402.32391 312.23151 DYNA EXTERN> -1853.00320 -3713.25540 0.00000 -2557.93295 0.00000 DYNA PRESS> 0.00000 -1257.40633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835300 UPDECI: Nonbond update at step 835320 UPDECI: Nonbond update at step 835340 UPDECI: Nonbond update at step 835360 UPDECI: Nonbond update at step 835380 DYNA> 835400 1670.80000 -3789.06745 2051.22939 -5840.29684 300.63363 DYNA PROP> 21.27336 -3770.02914 2109.84907 19.03831 2233.44674 DYNA INTERN> 647.22592 936.88511 0.00000 372.79564 300.61961 DYNA EXTERN> -1817.49436 -3731.96428 0.00000 -2548.36447 0.00000 DYNA PRESS> 0.00000 -1488.96449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 835400 1670.80000 -3789.06745 2051.22939 -5840.29684 300.63363 DYNA PROP> 21.27336 -3785.01341 2109.84907 4.05404 2233.44674 DYNA INTERN> 647.22592 936.88511 0.00000 372.79564 300.61961 DYNA EXTERN> -1817.49436 -3731.96428 0.00000 -2548.36447 0.00000 DYNA PRESS> 0.00000 -1488.96449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835400 UPDECI: Nonbond update at step 835420 UPDECI: Nonbond update at step 835440 UPDECI: Nonbond update at step 835460 UPDECI: Nonbond update at step 835480 DYNA> 835500 1671.00000 -3787.28059 2051.28869 -5838.56928 300.64233 DYNA PROP> 21.33115 -3768.80090 2110.16948 18.47969 1943.82035 DYNA INTERN> 669.38829 919.22763 0.00000 383.35409 299.41449 DYNA EXTERN> -1834.77698 -3745.29264 0.00000 -2529.88416 0.00000 DYNA PRESS> 0.00000 -1295.88023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835500 UPDECI: Nonbond update at step 835520 UPDECI: Nonbond update at step 835540 UPDECI: Nonbond update at step 835560 UPDECI: Nonbond update at step 835580 DYNA> 835600 1671.20000 -3787.95813 2054.36328 -5842.32141 301.09295 DYNA PROP> 20.96678 -3768.06085 2111.02540 19.89728 1606.01751 DYNA INTERN> 657.19874 925.39422 0.00000 372.59846 290.40449 DYNA EXTERN> -1826.39266 -3732.32687 0.00000 -2529.19778 0.00000 DYNA PRESS> 0.00000 -1070.67834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 835600 1671.20000 -3787.95813 2054.36328 -5842.32141 301.09295 DYNA PROP> 20.96678 -3768.09237 2111.02540 19.86576 1606.01751 DYNA INTERN> 657.19874 925.39422 0.00000 372.59846 290.40449 DYNA EXTERN> -1826.39266 -3732.32687 0.00000 -2529.19778 0.00000 DYNA PRESS> 0.00000 -1070.67834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835600 UPDECI: Nonbond update at step 835620 UPDECI: Nonbond update at step 835640 UPDECI: Nonbond update at step 835660 UPDECI: Nonbond update at step 835680 DYNA> 835700 1671.40000 -3787.23122 2039.37348 -5826.60470 298.89600 DYNA PROP> 21.23591 -3768.46708 2097.58743 18.76414 1145.21046 DYNA INTERN> 664.76074 931.12306 0.00000 388.80260 287.38484 DYNA EXTERN> -1829.52967 -3726.25218 0.00000 -2542.89410 0.00000 DYNA PRESS> 0.00000 -763.47364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835700 UPDECI: Nonbond update at step 835720 UPDECI: Nonbond update at step 835740 UPDECI: Nonbond update at step 835760 UPDECI: Nonbond update at step 835780 DYNA> 835800 1671.60000 -3787.92862 2066.26536 -5854.19398 302.83735 DYNA PROP> 21.12377 -3769.07481 2124.76229 18.85381 2279.09918 DYNA INTERN> 658.13313 951.58544 0.00000 382.24509 292.18736 DYNA EXTERN> -1870.07752 -3720.62731 0.00000 -2547.64017 0.00000 DYNA PRESS> 0.00000 -1519.39945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 835800 1671.60000 -3787.92862 2066.26536 -5854.19398 302.83735 DYNA PROP> 21.12377 -3769.10074 2124.76229 18.82788 2279.09918 DYNA INTERN> 658.13313 951.58544 0.00000 382.24509 292.18736 DYNA EXTERN> -1870.07752 -3720.62731 0.00000 -2547.64017 0.00000 DYNA PRESS> 0.00000 -1519.39945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835800 UPDECI: Nonbond update at step 835820 UPDECI: Nonbond update at step 835840 UPDECI: Nonbond update at step 835860 UPDECI: Nonbond update at step 835880 DYNA> 835900 1671.80000 -3785.50521 1991.81290 -5777.31811 291.92540 DYNA PROP> 21.55224 -3768.56436 2051.65562 16.94084 1788.75813 DYNA INTERN> 697.38797 973.15281 0.00000 364.43956 308.28588 DYNA EXTERN> -1854.41675 -3736.82543 0.00000 -2529.34213 0.00000 DYNA PRESS> 0.00000 -1192.50542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 835900 UPDECI: Nonbond update at step 835920 UPDECI: Nonbond update at step 835940 UPDECI: Nonbond update at step 835960 UPDECI: Nonbond update at step 835980 DYNA> 836000 1672.00000 -3788.67076 2066.49042 -5855.16118 302.87033 DYNA PROP> 21.13533 -3768.13752 2123.32711 20.53324 2275.44660 DYNA INTERN> 673.99802 903.49197 0.00000 375.03585 291.00438 DYNA EXTERN> -1863.68518 -3714.64356 0.00000 -2520.36267 0.00000 DYNA PRESS> 0.00000 -1516.96440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1672.00000 -3788.54580 2036.48602 -5825.03182 298.47281 AVER PROP> 21.15168 -3769.20282 2094.52580 19.34298 2140.93692 AVER INTERN> 660.96805 944.10470 0.00000 382.78592 297.30213 AVER EXTERN> -1842.47967 -3722.46577 0.00000 -2545.24718 0.00000 AVER PRESS> 0.00000 -1427.29128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1672.00000 1.39745 25.51235 26.12683 3.73916 FLUC PROP> 0.23301 0.82463 24.84328 1.21042 698.14962 FLUC INTERN> 18.02460 22.12216 0.00000 11.53739 11.91439 FLUC EXTERN> 19.15483 15.81980 0.00000 13.57605 0.00000 FLUC PRESS> 0.00000 465.43308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.50654696E-03 2.50654696E-03 E AT STEP 0 : -3770.4573 -3770.4573 CORR. COEFFICIENT : 0.87746214 0.87746214 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 836000 1672.00000 -3788.67076 2066.49042 -5855.16118 302.87033 DYNA PROP> 21.13533 -3770.64776 2123.32711 18.02300 2275.44660 DYNA INTERN> 673.99802 903.49197 0.00000 375.03585 291.00438 DYNA EXTERN> -1863.68518 -3714.64356 0.00000 -2520.36267 0.00000 DYNA PRESS> 0.00000 -1516.96440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836000 UPDECI: Nonbond update at step 836020 UPDECI: Nonbond update at step 836040 UPDECI: Nonbond update at step 836060 UPDECI: Nonbond update at step 836080 DYNA> 836100 1672.20000 -3784.63262 2024.12712 -5808.75974 296.66145 DYNA PROP> 21.47284 -3767.30969 2084.31697 17.32292 1722.03139 DYNA INTERN> 666.67465 965.50964 0.00000 374.26973 313.54927 DYNA EXTERN> -1884.83723 -3739.30027 0.00000 -2504.62553 0.00000 DYNA PRESS> 0.00000 -1148.02093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836100 UPDECI: Nonbond update at step 836120 UPDECI: Nonbond update at step 836140 UPDECI: Nonbond update at step 836160 UPDECI: Nonbond update at step 836180 DYNA> 836200 1672.40000 -3786.73341 2041.60172 -5828.33513 299.22258 DYNA PROP> 21.23674 -3767.35899 2100.28477 19.37442 2437.87985 DYNA INTERN> 658.29871 983.07684 0.00000 357.08351 313.82617 DYNA EXTERN> -1857.38767 -3756.99583 0.00000 -2526.23684 0.00000 DYNA PRESS> 0.00000 -1625.25323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 836200 1672.40000 -3786.73341 2041.60172 -5828.33513 299.22258 DYNA PROP> 21.23674 -3770.76472 2100.28477 15.96869 2437.87985 DYNA INTERN> 658.29871 983.07684 0.00000 357.08351 313.82617 DYNA EXTERN> -1857.38767 -3756.99583 0.00000 -2526.23684 0.00000 DYNA PRESS> 0.00000 -1625.25323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836200 UPDECI: Nonbond update at step 836220 UPDECI: Nonbond update at step 836240 UPDECI: Nonbond update at step 836260 UPDECI: Nonbond update at step 836280 DYNA> 836300 1672.60000 -3786.81601 2031.51320 -5818.32921 297.74398 DYNA PROP> 21.43269 -3767.99275 2090.78792 18.82326 1104.57378 DYNA INTERN> 669.07907 941.60691 0.00000 378.14242 305.26895 DYNA EXTERN> -1826.46339 -3755.49442 0.00000 -2530.46875 0.00000 DYNA PRESS> 0.00000 -736.38252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836300 UPDECI: Nonbond update at step 836320 UPDECI: Nonbond update at step 836340 UPDECI: Nonbond update at step 836360 UPDECI: Nonbond update at step 836380 DYNA> 836400 1672.80000 -3788.72982 2016.43208 -5805.16190 295.53365 DYNA PROP> 21.09049 -3768.52909 2074.40983 20.20072 1312.60052 DYNA INTERN> 638.30356 981.60720 0.00000 384.12344 306.73006 DYNA EXTERN> -1858.11120 -3703.40865 0.00000 -2554.40632 0.00000 DYNA PRESS> 0.00000 -875.06702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 836400 1672.80000 -3788.72982 2016.43208 -5805.16190 295.53365 DYNA PROP> 21.09049 -3770.61487 2074.40983 18.11495 1312.60052 DYNA INTERN> 638.30356 981.60720 0.00000 384.12344 306.73006 DYNA EXTERN> -1858.11120 -3703.40865 0.00000 -2554.40632 0.00000 DYNA PRESS> 0.00000 -875.06702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836400 UPDECI: Nonbond update at step 836420 UPDECI: Nonbond update at step 836440 UPDECI: Nonbond update at step 836460 UPDECI: Nonbond update at step 836480 DYNA> 836500 1673.00000 -3787.98833 2029.14539 -5817.13372 297.39694 DYNA PROP> 21.37238 -3768.49080 2088.28047 19.49753 1933.38439 DYNA INTERN> 661.97984 978.72599 0.00000 364.23787 295.32383 DYNA EXTERN> -1838.86268 -3737.56748 0.00000 -2540.97108 0.00000 DYNA PRESS> 0.00000 -1288.92293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836500 UPDECI: Nonbond update at step 836520 UPDECI: Nonbond update at step 836540 UPDECI: Nonbond update at step 836560 UPDECI: Nonbond update at step 836580 DYNA> 836600 1673.20000 -3788.23199 2039.24042 -5827.47241 298.87650 DYNA PROP> 21.29770 -3768.88888 2098.24012 19.34312 1827.85221 DYNA INTERN> 651.65740 959.34805 0.00000 385.92616 324.34288 DYNA EXTERN> -1869.30463 -3733.30723 0.00000 -2546.13504 0.00000 DYNA PRESS> 0.00000 -1218.56814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 836600 1673.20000 -3788.23199 2039.24042 -5827.47241 298.87650 DYNA PROP> 21.29770 -3768.04826 2098.24012 20.18374 1827.85221 DYNA INTERN> 651.65740 959.34805 0.00000 385.92616 324.34288 DYNA EXTERN> -1869.30463 -3733.30723 0.00000 -2546.13504 0.00000 DYNA PRESS> 0.00000 -1218.56814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836600 UPDECI: Nonbond update at step 836620 UPDECI: Nonbond update at step 836640 UPDECI: Nonbond update at step 836660 UPDECI: Nonbond update at step 836680 DYNA> 836700 1673.40000 -3786.22354 2038.02972 -5824.25327 298.69906 DYNA PROP> 21.32572 -3768.09585 2097.80452 18.12769 1075.09334 DYNA INTERN> 660.32961 956.21538 0.00000 360.22453 339.25119 DYNA EXTERN> -1840.22002 -3770.45778 0.00000 -2529.59617 0.00000 DYNA PRESS> 0.00000 -716.72890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836700 UPDECI: Nonbond update at step 836720 UPDECI: Nonbond update at step 836740 UPDECI: Nonbond update at step 836760 UPDECI: Nonbond update at step 836780 DYNA> 836800 1673.60000 -3786.45408 2053.25727 -5839.71134 300.93085 DYNA PROP> 21.18340 -3767.32014 2112.14604 19.13394 1325.60142 DYNA INTERN> 657.66312 923.52213 0.00000 387.56683 291.58974 DYNA EXTERN> -1813.83882 -3753.25067 0.00000 -2532.96366 0.00000 DYNA PRESS> 0.00000 -883.73428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 836800 1673.60000 -3786.45408 2053.25727 -5839.71134 300.93085 DYNA PROP> 21.18340 -3761.15412 2112.14604 25.29996 1325.60142 DYNA INTERN> 657.66312 923.52213 0.00000 387.56683 291.58974 DYNA EXTERN> -1813.83882 -3753.25067 0.00000 -2532.96366 0.00000 DYNA PRESS> 0.00000 -883.73428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836800 UPDECI: Nonbond update at step 836820 UPDECI: Nonbond update at step 836840 UPDECI: Nonbond update at step 836860 UPDECI: Nonbond update at step 836880 DYNA> 836900 1673.80000 -3786.93391 2076.30308 -5863.23698 304.30850 DYNA PROP> 21.17706 -3767.36329 2134.99013 19.57062 796.18721 DYNA INTERN> 632.32499 946.00245 0.00000 364.14739 311.30149 DYNA EXTERN> -1835.94809 -3743.90677 0.00000 -2537.15845 0.00000 DYNA PRESS> 0.00000 -530.79147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 836900 UPDECI: Nonbond update at step 836920 UPDECI: Nonbond update at step 836940 UPDECI: Nonbond update at step 836960 UPDECI: Nonbond update at step 836980 DYNA> 837000 1674.00000 -3787.63276 2082.88082 -5870.51358 305.27255 DYNA PROP> 21.09234 -3766.88970 2139.97038 20.74306 3567.99421 DYNA INTERN> 673.97264 922.14959 0.00000 366.23012 312.66950 DYNA EXTERN> -1905.91170 -3688.27262 0.00000 -2551.35111 0.00000 DYNA PRESS> 0.00000 -2378.66281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1674.00000 -3787.35627 2046.12874 -5833.48501 299.88607 AVER PROP> 21.27403 -3767.80599 2104.78244 19.55028 2080.63452 AVER INTERN> 664.83374 948.67717 0.00000 373.67128 302.92744 AVER EXTERN> -1856.14039 -3733.67219 0.00000 -2533.78207 0.00000 AVER PRESS> 0.00000 -1387.08968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1674.00000 1.31183 25.15006 25.86299 3.68606 FLUC PROP> 0.23356 0.62512 24.43557 1.24770 725.89012 FLUC INTERN> 17.18517 22.37782 0.00000 12.17113 11.50492 FLUC EXTERN> 20.18305 19.52820 0.00000 12.55694 0.00000 FLUC PRESS> 0.00000 483.92675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.68219784E-04 3.68219784E-04 E AT STEP 0 : -3767.9903 -3767.9903 CORR. COEFFICIENT : 0.17004030 0.17004030 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 837000 1674.00000 -3787.63276 2082.88082 -5870.51358 305.27255 DYNA PROP> 21.09234 -3771.11029 2139.97038 16.52247 3567.99421 DYNA INTERN> 673.97264 922.14959 0.00000 366.23012 312.66950 DYNA EXTERN> -1905.91170 -3688.27262 0.00000 -2551.35111 0.00000 DYNA PRESS> 0.00000 -2378.66281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837000 UPDECI: Nonbond update at step 837020 UPDECI: Nonbond update at step 837040 UPDECI: Nonbond update at step 837060 UPDECI: Nonbond update at step 837080 DYNA> 837100 1674.20000 -3785.38516 2022.80563 -5808.19079 296.46777 DYNA PROP> 21.29214 -3766.97844 2082.25481 18.40672 2398.28148 DYNA INTERN> 659.69929 942.72572 0.00000 389.82030 318.80353 DYNA EXTERN> -1818.35638 -3760.38832 0.00000 -2540.49494 0.00000 DYNA PRESS> 0.00000 -1598.85432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837100 UPDECI: Nonbond update at step 837120 UPDECI: Nonbond update at step 837140 UPDECI: Nonbond update at step 837160 UPDECI: Nonbond update at step 837180 DYNA> 837200 1674.40000 -3784.85469 2035.29823 -5820.15292 298.29872 DYNA PROP> 21.35207 -3765.88006 2093.79326 18.97463 2418.54565 DYNA INTERN> 693.50462 931.17441 0.00000 380.06734 301.72348 DYNA EXTERN> -1882.63546 -3714.69133 0.00000 -2529.29598 0.00000 DYNA PRESS> 0.00000 -1612.36377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 837200 1674.40000 -3784.85469 2035.29823 -5820.15292 298.29872 DYNA PROP> 21.35207 -3771.17553 2093.79326 13.67916 2418.54565 DYNA INTERN> 693.50462 931.17441 0.00000 380.06734 301.72348 DYNA EXTERN> -1882.63546 -3714.69133 0.00000 -2529.29598 0.00000 DYNA PRESS> 0.00000 -1612.36377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837200 UPDECI: Nonbond update at step 837220 UPDECI: Nonbond update at step 837240 UPDECI: Nonbond update at step 837260 UPDECI: Nonbond update at step 837280 DYNA> 837300 1674.60000 -3783.92384 2050.95796 -5834.88180 300.59385 DYNA PROP> 21.54127 -3765.89810 2110.25980 18.02574 176.50081 DYNA INTERN> 672.35729 930.85147 0.00000 383.65833 280.08896 DYNA EXTERN> -1844.27462 -3727.48153 0.00000 -2530.08170 0.00000 DYNA PRESS> 0.00000 -117.66721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837300 UPDECI: Nonbond update at step 837320 UPDECI: Nonbond update at step 837340 UPDECI: Nonbond update at step 837360 UPDECI: Nonbond update at step 837380 DYNA> 837400 1674.80000 -3785.78476 1996.41881 -5782.20357 292.60045 DYNA PROP> 21.16758 -3766.43375 2054.40387 19.35100 2207.95046 DYNA INTERN> 672.26626 944.18779 0.00000 391.86408 326.51334 DYNA EXTERN> -1846.85569 -3726.93312 0.00000 -2543.24623 0.00000 DYNA PRESS> 0.00000 -1471.96697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 837400 1674.80000 -3785.78476 1996.41881 -5782.20357 292.60045 DYNA PROP> 21.16758 -3768.96526 2054.40387 16.81949 2207.95046 DYNA INTERN> 672.26626 944.18779 0.00000 391.86408 326.51334 DYNA EXTERN> -1846.85569 -3726.93312 0.00000 -2543.24623 0.00000 DYNA PRESS> 0.00000 -1471.96697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837400 UPDECI: Nonbond update at step 837420 UPDECI: Nonbond update at step 837440 UPDECI: Nonbond update at step 837460 UPDECI: Nonbond update at step 837480 DYNA> 837500 1675.00000 -3787.29756 2057.17467 -5844.47222 301.50499 DYNA PROP> 21.20807 -3767.59848 2115.44457 19.69907 860.97578 DYNA INTERN> 635.40246 910.74114 0.00000 380.90975 341.51273 DYNA EXTERN> -1827.09122 -3725.19018 0.00000 -2560.75689 0.00000 DYNA PRESS> 0.00000 -573.98386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837500 UPDECI: Nonbond update at step 837520 UPDECI: Nonbond update at step 837540 UPDECI: Nonbond update at step 837560 UPDECI: Nonbond update at step 837580 DYNA> 837600 1675.20000 -3787.45415 2044.28989 -5831.74404 299.61656 DYNA PROP> 21.37888 -3767.71344 2102.64790 19.74071 2164.27291 DYNA INTERN> 681.01711 917.87359 0.00000 376.59418 307.04027 DYNA EXTERN> -1853.77089 -3701.68269 0.00000 -2558.81561 0.00000 DYNA PRESS> 0.00000 -1442.84860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 837600 1675.20000 -3787.45415 2044.28989 -5831.74404 299.61656 DYNA PROP> 21.37888 -3769.35507 2102.64790 18.09909 2164.27291 DYNA INTERN> 681.01711 917.87359 0.00000 376.59418 307.04027 DYNA EXTERN> -1853.77089 -3701.68269 0.00000 -2558.81561 0.00000 DYNA PRESS> 0.00000 -1442.84860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837600 UPDECI: Nonbond update at step 837620 UPDECI: Nonbond update at step 837640 UPDECI: Nonbond update at step 837660 UPDECI: Nonbond update at step 837680 DYNA> 837700 1675.40000 -3785.45535 2010.84302 -5796.29837 294.71450 DYNA PROP> 21.58409 -3767.91346 2071.03870 17.54189 2137.25104 DYNA INTERN> 684.15200 930.32708 0.00000 372.26304 330.65872 DYNA EXTERN> -1848.64338 -3709.95571 0.00000 -2555.10012 0.00000 DYNA PRESS> 0.00000 -1424.83403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837700 UPDECI: Nonbond update at step 837720 UPDECI: Nonbond update at step 837740 UPDECI: Nonbond update at step 837760 UPDECI: Nonbond update at step 837780 DYNA> 837800 1675.60000 -3786.61659 2028.30085 -5814.91743 297.27317 DYNA PROP> 21.29843 -3766.72516 2086.73817 19.89142 1375.37461 DYNA INTERN> 663.45345 925.57994 0.00000 375.57954 302.30479 DYNA EXTERN> -1816.78235 -3744.69587 0.00000 -2520.35693 0.00000 DYNA PRESS> 0.00000 -916.91641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 837800 1675.60000 -3786.61659 2028.30085 -5814.91743 297.27317 DYNA PROP> 21.29843 -3761.01618 2086.73817 25.60040 1375.37461 DYNA INTERN> 663.45345 925.57994 0.00000 375.57954 302.30479 DYNA EXTERN> -1816.78235 -3744.69587 0.00000 -2520.35693 0.00000 DYNA PRESS> 0.00000 -916.91641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837800 UPDECI: Nonbond update at step 837820 UPDECI: Nonbond update at step 837840 UPDECI: Nonbond update at step 837860 UPDECI: Nonbond update at step 837880 DYNA> 837900 1675.80000 -3786.44751 2007.67753 -5794.12504 294.25056 DYNA PROP> 21.16623 -3766.67313 2065.68107 19.77439 1900.92302 DYNA INTERN> 670.90396 926.32085 0.00000 377.27347 318.36388 DYNA EXTERN> -1836.48575 -3726.29308 0.00000 -2524.20837 0.00000 DYNA PRESS> 0.00000 -1267.28202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 837900 UPDECI: Nonbond update at step 837920 UPDECI: Nonbond update at step 837940 UPDECI: Nonbond update at step 837960 UPDECI: Nonbond update at step 837980 DYNA> 838000 1676.00000 -3783.69426 2019.91796 -5803.61222 296.04455 DYNA PROP> 21.66014 -3765.82330 2079.52494 17.87096 2871.94034 DYNA INTERN> 717.07514 964.69694 0.00000 364.07920 276.66972 DYNA EXTERN> -1889.36822 -3715.70925 0.00000 -2521.05576 0.00000 DYNA PRESS> 0.00000 -1914.62689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1676.00000 -3786.29212 2041.60298 -5827.89509 299.22276 AVER PROP> 21.24051 -3766.85194 2099.92212 19.44017 2113.91502 AVER INTERN> 664.50880 939.86368 0.00000 378.06575 303.75962 AVER EXTERN> -1853.62956 -3718.91511 0.00000 -2541.54828 0.00000 AVER PRESS> 0.00000 -1409.27668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1676.00000 1.35643 24.80107 25.48555 3.63491 FLUC PROP> 0.23102 0.73527 24.16528 1.22683 680.93935 FLUC INTERN> 17.59224 20.01141 0.00000 10.76369 13.09065 FLUC EXTERN> 21.22285 16.84635 0.00000 13.37900 0.00000 FLUC PRESS> 0.00000 453.95957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.10897907E-04 -6.10897907E-04 E AT STEP 0 : -3766.5462 -3766.5462 CORR. COEFFICIENT : -0.23984635 -0.23984635 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 838000 1676.00000 -3783.69426 2019.91796 -5803.61222 296.04455 DYNA PROP> 21.66014 -3758.50528 2079.52494 25.18898 2871.94034 DYNA INTERN> 717.07514 964.69694 0.00000 364.07920 276.66972 DYNA EXTERN> -1889.36822 -3715.70925 0.00000 -2521.05576 0.00000 DYNA PRESS> 0.00000 -1914.62689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838000 UPDECI: Nonbond update at step 838020 UPDECI: Nonbond update at step 838040 UPDECI: Nonbond update at step 838060 UPDECI: Nonbond update at step 838080 DYNA> 838100 1676.20000 -3785.68949 2076.46848 -5862.15796 304.33274 DYNA PROP> 21.03330 -3764.26806 2132.89367 21.42143 1752.05807 DYNA INTERN> 664.34904 922.34565 0.00000 395.04154 295.92549 DYNA EXTERN> -1902.61047 -3726.85894 0.00000 -2510.35027 0.00000 DYNA PRESS> 0.00000 -1168.03871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838100 UPDECI: Nonbond update at step 838120 UPDECI: Nonbond update at step 838140 UPDECI: Nonbond update at step 838160 UPDECI: Nonbond update at step 838180 DYNA> 838200 1676.40000 -3784.23784 2064.74431 -5848.98215 302.61442 DYNA PROP> 21.38152 -3764.62403 2122.95259 19.61381 1357.06563 DYNA INTERN> 685.94234 928.37168 0.00000 352.08217 296.23038 DYNA EXTERN> -1892.67380 -3710.57208 0.00000 -2508.36284 0.00000 DYNA PRESS> 0.00000 -904.71042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 838200 1676.40000 -3784.23784 2064.74431 -5848.98215 302.61442 DYNA PROP> 21.38152 -3762.40863 2122.95259 21.82921 1357.06563 DYNA INTERN> 685.94234 928.37168 0.00000 352.08217 296.23038 DYNA EXTERN> -1892.67380 -3710.57208 0.00000 -2508.36284 0.00000 DYNA PRESS> 0.00000 -904.71042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838200 UPDECI: Nonbond update at step 838220 UPDECI: Nonbond update at step 838240 UPDECI: Nonbond update at step 838260 UPDECI: Nonbond update at step 838280 DYNA> 838300 1676.60000 -3785.45887 2070.59089 -5856.04976 303.47131 DYNA PROP> 21.32278 -3765.30638 2128.47622 20.15250 2150.31511 DYNA INTERN> 681.27611 942.77382 0.00000 366.39438 295.78572 DYNA EXTERN> -1915.18850 -3701.88005 0.00000 -2525.21124 0.00000 DYNA PRESS> 0.00000 -1433.54341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838300 UPDECI: Nonbond update at step 838320 UPDECI: Nonbond update at step 838340 UPDECI: Nonbond update at step 838360 UPDECI: Nonbond update at step 838380 DYNA> 838400 1676.80000 -3785.26628 2021.24501 -5806.51129 296.23904 DYNA PROP> 21.46368 -3766.01454 2079.92820 19.25174 1915.20015 DYNA INTERN> 694.58573 918.48886 0.00000 377.05182 304.23352 DYNA EXTERN> -1869.20205 -3702.98222 0.00000 -2528.68694 0.00000 DYNA PRESS> 0.00000 -1276.80010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 838400 1676.80000 -3785.26628 2021.24501 -5806.51129 296.23904 DYNA PROP> 21.46368 -3765.83662 2079.92820 19.42966 1915.20015 DYNA INTERN> 694.58573 918.48886 0.00000 377.05182 304.23352 DYNA EXTERN> -1869.20205 -3702.98222 0.00000 -2528.68694 0.00000 DYNA PRESS> 0.00000 -1276.80010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838400 UPDECI: Nonbond update at step 838420 UPDECI: Nonbond update at step 838440 UPDECI: Nonbond update at step 838460 UPDECI: Nonbond update at step 838480 DYNA> 838500 1677.00000 -3782.38575 1995.66663 -5778.05239 292.49021 DYNA PROP> 21.73605 -3765.65194 2057.34402 16.73381 1592.76461 DYNA INTERN> 669.19642 970.23641 0.00000 364.22130 296.85963 DYNA EXTERN> -1847.34436 -3697.28367 0.00000 -2533.93811 0.00000 DYNA PRESS> 0.00000 -1061.84307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838500 UPDECI: Nonbond update at step 838520 UPDECI: Nonbond update at step 838540 UPDECI: Nonbond update at step 838560 UPDECI: Nonbond update at step 838580 DYNA> 838600 1677.20000 -3785.76607 2066.05879 -5851.82486 302.80707 DYNA PROP> 20.96744 -3764.90463 2123.02779 20.86144 2509.25213 DYNA INTERN> 657.77487 961.65391 0.00000 363.91238 303.82688 DYNA EXTERN> -1863.15863 -3755.31420 0.00000 -2520.52006 0.00000 DYNA PRESS> 0.00000 -1672.83476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 838600 1677.20000 -3785.76607 2066.05879 -5851.82486 302.80707 DYNA PROP> 20.96744 -3760.36030 2123.02779 25.40578 2509.25213 DYNA INTERN> 657.77487 961.65391 0.00000 363.91238 303.82688 DYNA EXTERN> -1863.15863 -3755.31420 0.00000 -2520.52006 0.00000 DYNA PRESS> 0.00000 -1672.83476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838600 UPDECI: Nonbond update at step 838620 UPDECI: Nonbond update at step 838640 UPDECI: Nonbond update at step 838660 UPDECI: Nonbond update at step 838680 DYNA> 838700 1677.40000 -3785.18340 2062.49756 -5847.68096 302.28513 DYNA PROP> 21.03276 -3764.71147 2119.53269 20.47193 2647.86622 DYNA INTERN> 650.17789 922.71980 0.00000 374.81604 309.04106 DYNA EXTERN> -1851.11684 -3727.46094 0.00000 -2525.85798 0.00000 DYNA PRESS> 0.00000 -1765.24415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838700 UPDECI: Nonbond update at step 838720 UPDECI: Nonbond update at step 838740 UPDECI: Nonbond update at step 838760 UPDECI: Nonbond update at step 838780 DYNA> 838800 1677.60000 -3781.36219 2006.21232 -5787.57452 294.03581 DYNA PROP> 21.84882 -3764.68159 2066.95277 16.68060 3207.48138 DYNA INTERN> 708.10932 935.98723 0.00000 372.61571 312.61151 DYNA EXTERN> -1845.88777 -3730.15632 0.00000 -2540.85418 0.00000 DYNA PRESS> 0.00000 -2138.32092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 838800 1677.60000 -3781.36219 2006.21232 -5787.57452 294.03581 DYNA PROP> 21.84882 -3758.34472 2066.95277 23.01747 3207.48138 DYNA INTERN> 708.10932 935.98723 0.00000 372.61571 312.61151 DYNA EXTERN> -1845.88777 -3730.15632 0.00000 -2540.85418 0.00000 DYNA PRESS> 0.00000 -2138.32092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838800 UPDECI: Nonbond update at step 838820 UPDECI: Nonbond update at step 838840 UPDECI: Nonbond update at step 838860 UPDECI: Nonbond update at step 838880 DYNA> 838900 1677.80000 -3785.05495 2065.49589 -5850.55084 302.72457 DYNA PROP> 21.03461 -3764.55028 2122.16922 20.50467 1746.47516 DYNA INTERN> 647.03284 933.30803 0.00000 353.28817 324.92687 DYNA EXTERN> -1840.71992 -3720.17222 0.00000 -2548.21460 0.00000 DYNA PRESS> 0.00000 -1164.31678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 838900 UPDECI: Nonbond update at step 838920 UPDECI: Nonbond update at step 838940 UPDECI: Nonbond update at step 838960 UPDECI: Nonbond update at step 838980 DYNA> 839000 1678.00000 -3784.62989 2094.17505 -5878.80495 306.92786 DYNA PROP> 21.17093 -3764.39465 2151.11469 20.23524 2412.12976 DYNA INTERN> 663.17797 956.25866 0.00000 335.97387 281.96398 DYNA EXTERN> -1837.53691 -3754.40385 0.00000 -2524.23865 0.00000 DYNA PRESS> 0.00000 -1608.08651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1678.00000 -3784.33288 2050.24150 -5834.57438 300.48885 AVER PROP> 21.27049 -3764.89840 2108.54861 19.43448 2109.55794 AVER INTERN> 672.06324 945.24366 0.00000 361.57889 300.02319 AVER EXTERN> -1865.58807 -3723.41372 0.00000 -2524.48157 0.00000 AVER PRESS> 0.00000 -1406.37196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1678.00000 1.29839 23.93142 24.61091 3.50745 FLUC PROP> 0.23301 0.58799 23.23988 1.25465 766.55592 FLUC INTERN> 17.57896 20.74274 0.00000 12.84212 12.68722 FLUC EXTERN> 21.72238 19.94705 0.00000 12.42242 0.00000 FLUC PRESS> 0.00000 511.03728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.70463451E-04 6.70463451E-04 E AT STEP 0 : -3765.2340 -3765.2340 CORR. COEFFICIENT : 0.32916416 0.32916416 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 839000 1678.00000 -3784.62989 2094.17505 -5878.80495 306.92786 DYNA PROP> 21.17093 -3767.61102 2151.11469 17.01887 2412.12976 DYNA INTERN> 663.17797 956.25866 0.00000 335.97387 281.96398 DYNA EXTERN> -1837.53691 -3754.40385 0.00000 -2524.23865 0.00000 DYNA PRESS> 0.00000 -1608.08651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839000 UPDECI: Nonbond update at step 839020 UPDECI: Nonbond update at step 839040 UPDECI: Nonbond update at step 839060 UPDECI: Nonbond update at step 839080 DYNA> 839100 1678.20000 -3783.73009 2039.32993 -5823.06002 298.88962 DYNA PROP> 21.06753 -3763.94332 2096.70061 19.78677 1489.88514 DYNA INTERN> 651.83275 950.09408 0.00000 350.75214 316.12468 DYNA EXTERN> -1848.36445 -3727.53218 0.00000 -2515.96705 0.00000 DYNA PRESS> 0.00000 -993.25676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839100 UPDECI: Nonbond update at step 839120 UPDECI: Nonbond update at step 839140 UPDECI: Nonbond update at step 839160 UPDECI: Nonbond update at step 839180 DYNA> 839200 1678.40000 -3784.91312 2092.80788 -5877.72100 306.72749 DYNA PROP> 20.87803 -3764.04212 2149.82539 20.87100 1589.81547 DYNA INTERN> 630.78547 947.08452 0.00000 383.87348 297.70997 DYNA EXTERN> -1883.98139 -3742.88615 0.00000 -2510.30689 0.00000 DYNA PRESS> 0.00000 -1059.87698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 839200 1678.40000 -3784.91312 2092.80788 -5877.72100 306.72749 DYNA PROP> 20.87803 -3769.57069 2149.82539 15.34243 1589.81547 DYNA INTERN> 630.78547 947.08452 0.00000 383.87348 297.70997 DYNA EXTERN> -1883.98139 -3742.88615 0.00000 -2510.30689 0.00000 DYNA PRESS> 0.00000 -1059.87698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839200 UPDECI: Nonbond update at step 839220 UPDECI: Nonbond update at step 839240 UPDECI: Nonbond update at step 839260 UPDECI: Nonbond update at step 839280 DYNA> 839300 1678.60000 -3783.83035 2003.82842 -5787.65876 293.68642 DYNA PROP> 21.43098 -3764.92347 2062.74359 18.90688 2678.45878 DYNA INTERN> 698.23015 965.27487 0.00000 362.59413 290.43003 DYNA EXTERN> -1868.33803 -3719.53257 0.00000 -2516.31735 0.00000 DYNA PRESS> 0.00000 -1785.63919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839300 UPDECI: Nonbond update at step 839320 UPDECI: Nonbond update at step 839340 UPDECI: Nonbond update at step 839360 UPDECI: Nonbond update at step 839380 DYNA> 839400 1678.80000 -3783.70717 2050.05126 -5833.75844 300.46097 DYNA PROP> 21.26612 -3764.59975 2108.54705 19.10742 1029.44787 DYNA INTERN> 673.56265 921.86848 0.00000 376.73275 297.58982 DYNA EXTERN> -1865.83064 -3728.69106 0.00000 -2508.99043 0.00000 DYNA PRESS> 0.00000 -686.29858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 839400 1678.80000 -3783.70717 2050.05126 -5833.75844 300.46097 DYNA PROP> 21.26612 -3763.87541 2108.54705 19.83176 1029.44787 DYNA INTERN> 673.56265 921.86848 0.00000 376.73275 297.58982 DYNA EXTERN> -1865.83064 -3728.69106 0.00000 -2508.99043 0.00000 DYNA PRESS> 0.00000 -686.29858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839400 UPDECI: Nonbond update at step 839420 UPDECI: Nonbond update at step 839440 UPDECI: Nonbond update at step 839460 UPDECI: Nonbond update at step 839480 DYNA> 839500 1679.00000 -3784.34973 2053.15448 -5837.50420 300.91578 DYNA PROP> 21.12945 -3764.54601 2110.98201 19.80371 1462.29331 DYNA INTERN> 668.02379 928.07645 0.00000 369.64673 311.36497 DYNA EXTERN> -1907.64358 -3693.22640 0.00000 -2513.74616 0.00000 DYNA PRESS> 0.00000 -974.86221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839500 UPDECI: Nonbond update at step 839520 UPDECI: Nonbond update at step 839540 UPDECI: Nonbond update at step 839560 UPDECI: Nonbond update at step 839580 DYNA> 839600 1679.20000 -3782.50255 2030.27476 -5812.77731 297.56247 DYNA PROP> 21.32844 -3764.16082 2089.43194 18.34173 2102.83556 DYNA INTERN> 666.04740 964.19454 0.00000 376.08386 305.95266 DYNA EXTERN> -1903.15593 -3693.89473 0.00000 -2528.00510 0.00000 DYNA PRESS> 0.00000 -1401.89038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 839600 1679.20000 -3782.50255 2030.27476 -5812.77731 297.56247 DYNA PROP> 21.32844 -3762.84217 2089.43194 19.66038 2102.83556 DYNA INTERN> 666.04740 964.19454 0.00000 376.08386 305.95266 DYNA EXTERN> -1903.15593 -3693.89473 0.00000 -2528.00510 0.00000 DYNA PRESS> 0.00000 -1401.89038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839600 UPDECI: Nonbond update at step 839620 UPDECI: Nonbond update at step 839640 UPDECI: Nonbond update at step 839660 UPDECI: Nonbond update at step 839680 DYNA> 839700 1679.40000 -3781.38810 2061.84536 -5843.23347 302.18954 DYNA PROP> 21.47040 -3762.63968 2120.74464 18.74843 2193.08185 DYNA INTERN> 681.48473 912.43338 0.00000 389.89024 281.89739 DYNA EXTERN> -1870.84100 -3711.07252 0.00000 -2527.02569 0.00000 DYNA PRESS> 0.00000 -1462.05457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839700 UPDECI: Nonbond update at step 839720 UPDECI: Nonbond update at step 839740 UPDECI: Nonbond update at step 839760 UPDECI: Nonbond update at step 839780 DYNA> 839800 1679.60000 -3780.94952 2027.04548 -5807.99500 297.08918 DYNA PROP> 21.50325 -3763.26645 2086.47247 17.68306 2673.78070 DYNA INTERN> 686.87200 961.83879 0.00000 350.93318 297.80024 DYNA EXTERN> -1846.66563 -3715.91909 0.00000 -2542.85449 0.00000 DYNA PRESS> 0.00000 -1782.52047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 839800 1679.60000 -3780.94952 2027.04548 -5807.99500 297.08918 DYNA PROP> 21.50325 -3762.39560 2086.47247 18.55392 2673.78070 DYNA INTERN> 686.87200 961.83879 0.00000 350.93318 297.80024 DYNA EXTERN> -1846.66563 -3715.91909 0.00000 -2542.85449 0.00000 DYNA PRESS> 0.00000 -1782.52047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839800 UPDECI: Nonbond update at step 839820 UPDECI: Nonbond update at step 839840 UPDECI: Nonbond update at step 839860 UPDECI: Nonbond update at step 839880 DYNA> 839900 1679.80000 -3781.81838 2016.54336 -5798.36174 295.54996 DYNA PROP> 21.45583 -3763.83317 2076.11715 17.98521 1395.25096 DYNA INTERN> 682.25392 959.80465 0.00000 370.83310 319.67720 DYNA EXTERN> -1844.84749 -3748.84319 0.00000 -2537.23994 0.00000 DYNA PRESS> 0.00000 -930.16731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 839900 UPDECI: Nonbond update at step 839920 UPDECI: Nonbond update at step 839940 UPDECI: Nonbond update at step 839960 UPDECI: Nonbond update at step 839980 DYNA> 840000 1680.00000 -3782.62881 2046.56826 -5829.19707 299.95049 DYNA PROP> 21.62047 -3763.96519 2106.44577 18.66362 2376.51827 DYNA INTERN> 676.55523 948.09987 0.00000 373.40613 305.98915 DYNA EXTERN> -1850.76742 -3753.85900 0.00000 -2528.62102 0.00000 DYNA PRESS> 0.00000 -1584.34552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1680.00000 -3783.30547 2049.28201 -5832.58747 300.34822 AVER PROP> 21.24338 -3763.89654 2107.50512 19.40893 2090.12196 AVER INTERN> 669.86348 943.28483 0.00000 367.20284 303.89188 AVER EXTERN> -1863.76369 -3730.36602 0.00000 -2522.70078 0.00000 AVER PRESS> 0.00000 -1393.41464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1680.00000 1.51193 25.52332 26.40055 3.74077 FLUC PROP> 0.26868 0.72193 24.66331 1.45562 713.46032 FLUC INTERN> 19.10466 21.02776 0.00000 11.02941 11.91268 FLUC EXTERN> 20.56154 21.46042 0.00000 11.60920 0.00000 FLUC PRESS> 0.00000 475.64022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.47971177E-03 1.47971177E-03 E AT STEP 0 : -3764.6371 -3764.6371 CORR. COEFFICIENT : 0.59168179 0.59168179 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 840000 1680.00000 -3782.62881 2046.56826 -5829.19707 299.95049 DYNA PROP> 21.62047 -3756.03291 2106.44577 26.59590 2376.51827 DYNA INTERN> 676.55523 948.09987 0.00000 373.40613 305.98915 DYNA EXTERN> -1850.76742 -3753.85900 0.00000 -2528.62102 0.00000 DYNA PRESS> 0.00000 -1584.34552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840000 UPDECI: Nonbond update at step 840020 UPDECI: Nonbond update at step 840040 UPDECI: Nonbond update at step 840060 UPDECI: Nonbond update at step 840080 DYNA> 840100 1680.20000 -3782.93843 2050.12135 -5833.05977 300.47124 DYNA PROP> 21.60898 -3764.37655 2109.99966 18.56188 2549.96623 DYNA INTERN> 705.20932 913.47345 0.00000 371.92775 288.22305 DYNA EXTERN> -1817.84502 -3757.86069 0.00000 -2536.18763 0.00000 DYNA PRESS> 0.00000 -1699.97749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840100 UPDECI: Nonbond update at step 840120 UPDECI: Nonbond update at step 840140 UPDECI: Nonbond update at step 840160 UPDECI: Nonbond update at step 840180 DYNA> 840200 1680.40000 -3783.07806 1975.33587 -5758.41392 289.51048 DYNA PROP> 21.48464 -3763.71311 2034.43058 19.36495 1520.12851 DYNA INTERN> 673.33480 923.69668 0.00000 414.26151 319.30686 DYNA EXTERN> -1842.77787 -3704.46584 0.00000 -2541.77006 0.00000 DYNA PRESS> 0.00000 -1013.41901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 840200 1680.40000 -3783.07806 1975.33587 -5758.41392 289.51048 DYNA PROP> 21.48464 -3761.79354 2034.43058 21.28452 1520.12851 DYNA INTERN> 673.33480 923.69668 0.00000 414.26151 319.30686 DYNA EXTERN> -1842.77787 -3704.46584 0.00000 -2541.77006 0.00000 DYNA PRESS> 0.00000 -1013.41901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840200 UPDECI: Nonbond update at step 840220 UPDECI: Nonbond update at step 840240 UPDECI: Nonbond update at step 840260 UPDECI: Nonbond update at step 840280 DYNA> 840300 1680.60000 -3783.10908 2072.04782 -5855.15691 303.68484 DYNA PROP> 21.41884 -3763.35812 2131.15322 19.75096 1617.19615 DYNA INTERN> 665.65186 924.38669 0.00000 357.04446 296.27944 DYNA EXTERN> -1818.64748 -3741.48013 0.00000 -2538.39174 0.00000 DYNA PRESS> 0.00000 -1078.13077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840300 UPDECI: Nonbond update at step 840320 UPDECI: Nonbond update at step 840340 UPDECI: Nonbond update at step 840360 UPDECI: Nonbond update at step 840380 DYNA> 840400 1680.80000 -3784.01800 2061.38348 -5845.40147 302.12184 DYNA PROP> 21.22735 -3762.56434 2119.04353 21.45365 2404.88163 DYNA INTERN> 676.76602 944.84538 0.00000 374.24939 296.58448 DYNA EXTERN> -1864.86601 -3751.87291 0.00000 -2521.10782 0.00000 DYNA PRESS> 0.00000 -1603.25442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 840400 1680.80000 -3784.01800 2061.38348 -5845.40147 302.12184 DYNA PROP> 21.22735 -3766.79643 2119.04353 17.22157 2404.88163 DYNA INTERN> 676.76602 944.84538 0.00000 374.24939 296.58448 DYNA EXTERN> -1864.86601 -3751.87291 0.00000 -2521.10782 0.00000 DYNA PRESS> 0.00000 -1603.25442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840400 UPDECI: Nonbond update at step 840420 UPDECI: Nonbond update at step 840440 UPDECI: Nonbond update at step 840460 UPDECI: Nonbond update at step 840480 DYNA> 840500 1681.00000 -3779.69681 2029.84781 -5809.54462 297.49989 DYNA PROP> 21.80418 -3762.88935 2091.15523 16.80746 2977.68041 DYNA INTERN> 694.36295 950.88934 0.00000 385.38297 300.16244 DYNA EXTERN> -1887.31064 -3733.69703 0.00000 -2519.33465 0.00000 DYNA PRESS> 0.00000 -1985.12027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840500 UPDECI: Nonbond update at step 840520 UPDECI: Nonbond update at step 840540 UPDECI: Nonbond update at step 840560 UPDECI: Nonbond update at step 840580 DYNA> 840600 1681.20000 -3782.56834 2061.02077 -5843.58911 302.06868 DYNA PROP> 21.13491 -3762.17091 2118.77413 20.39743 1641.36987 DYNA INTERN> 673.12928 938.00426 0.00000 384.13923 291.67005 DYNA EXTERN> -1845.82846 -3772.31076 0.00000 -2512.39270 0.00000 DYNA PRESS> 0.00000 -1094.24658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 840600 1681.20000 -3782.56834 2061.02077 -5843.58911 302.06868 DYNA PROP> 21.13491 -3762.32577 2118.77413 20.24258 1641.36987 DYNA INTERN> 673.12928 938.00426 0.00000 384.13923 291.67005 DYNA EXTERN> -1845.82846 -3772.31076 0.00000 -2512.39270 0.00000 DYNA PRESS> 0.00000 -1094.24658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840600 UPDECI: Nonbond update at step 840620 UPDECI: Nonbond update at step 840640 UPDECI: Nonbond update at step 840660 UPDECI: Nonbond update at step 840680 DYNA> 840700 1681.40000 -3781.53732 2007.96470 -5789.50202 294.29265 DYNA PROP> 21.42853 -3762.88662 2067.20669 18.65070 1269.01568 DYNA INTERN> 676.54948 966.98670 0.00000 370.82975 298.14090 DYNA EXTERN> -1857.27485 -3724.17735 0.00000 -2520.55664 0.00000 DYNA PRESS> 0.00000 -846.01046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840700 UPDECI: Nonbond update at step 840720 UPDECI: Nonbond update at step 840740 UPDECI: Nonbond update at step 840760 UPDECI: Nonbond update at step 840780 DYNA> 840800 1681.60000 -3783.63013 2055.56776 -5839.19789 301.26948 DYNA PROP> 21.10794 -3763.89571 2113.40564 19.73441 389.17545 DYNA INTERN> 635.71940 944.17648 0.00000 382.22221 299.49900 DYNA EXTERN> -1825.52427 -3740.19263 0.00000 -2535.09807 0.00000 DYNA PRESS> 0.00000 -259.45030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 840800 1681.60000 -3783.63013 2055.56776 -5839.19789 301.26948 DYNA PROP> 21.10794 -3767.16480 2113.40564 16.46533 389.17545 DYNA INTERN> 635.71940 944.17648 0.00000 382.22221 299.49900 DYNA EXTERN> -1825.52427 -3740.19263 0.00000 -2535.09807 0.00000 DYNA PRESS> 0.00000 -259.45030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840800 UPDECI: Nonbond update at step 840820 UPDECI: Nonbond update at step 840840 UPDECI: Nonbond update at step 840860 UPDECI: Nonbond update at step 840880 DYNA> 840900 1681.80000 -3783.22146 2033.53027 -5816.75173 298.03960 DYNA PROP> 21.34326 -3764.63618 2092.76522 18.58528 2308.32880 DYNA INTERN> 691.50422 952.90086 0.00000 373.84381 295.17645 DYNA EXTERN> -1844.40923 -3739.38067 0.00000 -2546.38718 0.00000 DYNA PRESS> 0.00000 -1538.88587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 840900 UPDECI: Nonbond update at step 840920 UPDECI: Nonbond update at step 840940 UPDECI: Nonbond update at step 840960 UPDECI: Nonbond update at step 840980 DYNA> 841000 1682.00000 -3781.36283 2007.91528 -5789.27811 294.28540 DYNA PROP> 21.74143 -3765.14273 2069.27787 16.22010 2487.63071 DYNA INTERN> 714.80663 930.33963 0.00000 375.91889 304.31922 DYNA EXTERN> -1825.26918 -3738.38334 0.00000 -2551.00996 0.00000 DYNA PRESS> 0.00000 -1658.42047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1682.00000 -3782.99462 2048.76734 -5831.76195 300.27279 AVER PROP> 21.28566 -3763.44069 2107.44433 19.55392 2028.89220 AVER INTERN> 667.08841 935.44872 0.00000 385.13429 302.65085 AVER EXTERN> -1851.15212 -3740.22151 0.00000 -2530.71060 0.00000 AVER PRESS> 0.00000 -1352.59480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1682.00000 1.26503 25.03061 25.42690 3.66855 FLUC PROP> 0.20240 0.86221 24.50516 1.03336 752.73020 FLUC INTERN> 18.34613 21.29354 0.00000 12.00785 11.01903 FLUC EXTERN> 22.29090 18.91860 0.00000 11.49032 0.00000 FLUC PRESS> 0.00000 501.82013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.42615960E-05 -1.42615960E-05 E AT STEP 0 : -3763.4336 -3763.4336 CORR. COEFFICIENT : -4.77490063E-03 -4.77490063E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 841000 1682.00000 -3781.36283 2007.91528 -5789.27811 294.28540 DYNA PROP> 21.74143 -3766.75089 2069.27787 14.61194 2487.63071 DYNA INTERN> 714.80663 930.33963 0.00000 375.91889 304.31922 DYNA EXTERN> -1825.26918 -3738.38334 0.00000 -2551.00996 0.00000 DYNA PRESS> 0.00000 -1658.42047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841000 UPDECI: Nonbond update at step 841020 UPDECI: Nonbond update at step 841040 UPDECI: Nonbond update at step 841060 UPDECI: Nonbond update at step 841080 DYNA> 841100 1682.20000 -3786.31142 2103.69180 -5890.00322 308.32266 DYNA PROP> 21.18105 -3764.61756 2160.86545 21.69386 2821.76559 DYNA INTERN> 669.43964 888.09497 0.00000 355.93813 317.44462 DYNA EXTERN> -1839.72240 -3715.35156 0.00000 -2565.84662 0.00000 DYNA PRESS> 0.00000 -1881.17706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841100 UPDECI: Nonbond update at step 841120 UPDECI: Nonbond update at step 841140 UPDECI: Nonbond update at step 841160 UPDECI: Nonbond update at step 841180 DYNA> 841200 1682.40000 -3785.33040 2035.02077 -5820.35117 298.25806 DYNA PROP> 21.41282 -3764.93427 2093.54653 20.39612 2239.76405 DYNA INTERN> 686.95524 911.65194 0.00000 358.45915 306.34663 DYNA EXTERN> -1801.26663 -3718.15717 0.00000 -2564.34033 0.00000 DYNA PRESS> 0.00000 -1493.17603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 841200 1682.40000 -3785.33040 2035.02077 -5820.35117 298.25806 DYNA PROP> 21.41282 -3770.01466 2093.54653 15.31574 2239.76405 DYNA INTERN> 686.95524 911.65194 0.00000 358.45915 306.34663 DYNA EXTERN> -1801.26663 -3718.15717 0.00000 -2564.34033 0.00000 DYNA PRESS> 0.00000 -1493.17603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841200 UPDECI: Nonbond update at step 841220 UPDECI: Nonbond update at step 841240 UPDECI: Nonbond update at step 841260 UPDECI: Nonbond update at step 841280 DYNA> 841300 1682.60000 -3784.16181 2030.18973 -5814.35154 297.55001 DYNA PROP> 21.27575 -3764.44899 2089.23721 19.71282 3127.09855 DYNA INTERN> 663.30687 968.32667 0.00000 374.16162 280.00403 DYNA EXTERN> -1841.71671 -3693.52984 0.00000 -2564.90418 0.00000 DYNA PRESS> 0.00000 -2084.73237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841300 UPDECI: Nonbond update at step 841320 UPDECI: Nonbond update at step 841340 UPDECI: Nonbond update at step 841360 UPDECI: Nonbond update at step 841380 DYNA> 841400 1682.80000 -3783.41384 2008.07689 -5791.49073 294.30909 DYNA PROP> 21.45929 -3764.13587 2067.43270 19.27797 2559.14202 DYNA INTERN> 676.56942 954.34876 0.00000 360.94892 297.20141 DYNA EXTERN> -1818.21817 -3702.79113 0.00000 -2559.54994 0.00000 DYNA PRESS> 0.00000 -1706.09468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 841400 1682.80000 -3783.41384 2008.07689 -5791.49073 294.30909 DYNA PROP> 21.45929 -3762.45354 2067.43270 20.96031 2559.14202 DYNA INTERN> 676.56942 954.34876 0.00000 360.94892 297.20141 DYNA EXTERN> -1818.21817 -3702.79113 0.00000 -2559.54994 0.00000 DYNA PRESS> 0.00000 -1706.09468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841400 UPDECI: Nonbond update at step 841420 UPDECI: Nonbond update at step 841440 UPDECI: Nonbond update at step 841460 UPDECI: Nonbond update at step 841480 DYNA> 841500 1683.00000 -3783.13787 2080.12811 -5863.26599 304.86911 DYNA PROP> 21.27690 -3763.57911 2138.69505 19.55876 2515.90898 DYNA INTERN> 670.41621 902.28311 0.00000 351.09970 298.78038 DYNA EXTERN> -1837.73292 -3688.38351 0.00000 -2559.72896 0.00000 DYNA PRESS> 0.00000 -1677.27265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841500 UPDECI: Nonbond update at step 841520 UPDECI: Nonbond update at step 841540 UPDECI: Nonbond update at step 841560 UPDECI: Nonbond update at step 841580 DYNA> 841600 1683.20000 -3778.42720 1965.44639 -5743.87359 288.06105 DYNA PROP> 21.75960 -3763.30921 2027.64809 15.11799 2231.06824 DYNA INTERN> 672.92700 986.39238 0.00000 365.42499 319.84412 DYNA EXTERN> -1831.57396 -3700.03243 0.00000 -2556.85569 0.00000 DYNA PRESS> 0.00000 -1487.37883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 841600 1683.20000 -3778.42720 1965.44639 -5743.87359 288.06105 DYNA PROP> 21.75960 -3759.65722 2027.64809 18.76998 2231.06824 DYNA INTERN> 672.92700 986.39238 0.00000 365.42499 319.84412 DYNA EXTERN> -1831.57396 -3700.03243 0.00000 -2556.85569 0.00000 DYNA PRESS> 0.00000 -1487.37883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841600 UPDECI: Nonbond update at step 841620 UPDECI: Nonbond update at step 841640 UPDECI: Nonbond update at step 841660 UPDECI: Nonbond update at step 841680 DYNA> 841700 1683.40000 -3781.28794 1979.94107 -5761.22901 290.18543 DYNA PROP> 21.16557 -3762.34116 2038.53806 18.94677 2649.14036 DYNA INTERN> 659.65514 955.37165 0.00000 367.96073 339.29005 DYNA EXTERN> -1828.83309 -3699.09353 0.00000 -2555.57996 0.00000 DYNA PRESS> 0.00000 -1766.09357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841700 UPDECI: Nonbond update at step 841720 UPDECI: Nonbond update at step 841740 UPDECI: Nonbond update at step 841760 UPDECI: Nonbond update at step 841780 DYNA> 841800 1683.60000 -3782.07361 2055.04212 -5837.11573 301.19244 DYNA PROP> 21.01622 -3762.20902 2112.11149 19.86460 1743.14918 DYNA INTERN> 655.41289 913.40682 0.00000 385.05302 300.26743 DYNA EXTERN> -1866.84449 -3688.22473 0.00000 -2536.18668 0.00000 DYNA PRESS> 0.00000 -1162.09945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 841800 1683.60000 -3782.07361 2055.04212 -5837.11573 301.19244 DYNA PROP> 21.01622 -3766.74096 2112.11149 15.33266 1743.14918 DYNA INTERN> 655.41289 913.40682 0.00000 385.05302 300.26743 DYNA EXTERN> -1866.84449 -3688.22473 0.00000 -2536.18668 0.00000 DYNA PRESS> 0.00000 -1162.09945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841800 UPDECI: Nonbond update at step 841820 UPDECI: Nonbond update at step 841840 UPDECI: Nonbond update at step 841860 UPDECI: Nonbond update at step 841880 DYNA> 841900 1683.80000 -3782.44761 2040.80325 -5823.25086 299.10555 DYNA PROP> 21.05884 -3762.02456 2098.25106 20.42306 2200.42605 DYNA INTERN> 668.49405 928.21759 0.00000 375.90976 289.07295 DYNA EXTERN> -1838.21727 -3708.44888 0.00000 -2538.27907 0.00000 DYNA PRESS> 0.00000 -1466.95070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 841900 UPDECI: Nonbond update at step 841920 UPDECI: Nonbond update at step 841940 UPDECI: Nonbond update at step 841960 UPDECI: Nonbond update at step 841980 DYNA> 842000 1684.00000 -3780.20199 2062.53396 -5842.73594 302.29046 DYNA PROP> 21.47612 -3762.45309 2122.13387 17.74890 3445.72591 DYNA INTERN> 696.07763 893.84749 0.00000 378.89246 314.25879 DYNA EXTERN> -1875.98508 -3698.39635 0.00000 -2551.43089 0.00000 DYNA PRESS> 0.00000 -2297.15061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1684.00000 -3782.93924 2035.96072 -5818.89996 298.39582 AVER PROP> 21.26257 -3763.43245 2094.47737 19.50680 2187.76412 AVER INTERN> 665.20111 936.40211 0.00000 373.32833 302.35019 AVER EXTERN> -1836.45511 -3704.78412 0.00000 -2554.94248 0.00000 AVER PRESS> 0.00000 -1458.50941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1684.00000 1.65785 25.00363 26.00845 3.66460 FLUC PROP> 0.23101 1.15519 24.45504 1.13857 606.88216 FLUC INTERN> 17.66654 20.99627 0.00000 12.75663 13.07164 FLUC EXTERN> 22.78707 17.84497 0.00000 10.47370 0.00000 FLUC PRESS> 0.00000 404.58811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.83599352E-03 3.83599352E-03 E AT STEP 0 : -3765.3524 -3765.3524 CORR. COEFFICIENT : 0.95858885 0.95858885 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 842000 1684.00000 -3780.20199 2062.53396 -5842.73594 302.29046 DYNA PROP> 21.47612 -3763.03293 2122.13387 17.16906 3445.72591 DYNA INTERN> 696.07763 893.84749 0.00000 378.89246 314.25879 DYNA EXTERN> -1875.98508 -3698.39635 0.00000 -2551.43089 0.00000 DYNA PRESS> 0.00000 -2297.15061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842000 UPDECI: Nonbond update at step 842020 UPDECI: Nonbond update at step 842040 UPDECI: Nonbond update at step 842060 UPDECI: Nonbond update at step 842080 DYNA> 842100 1684.20000 -3783.68675 2061.51990 -5845.20665 302.14184 DYNA PROP> 20.74404 -3761.63921 2116.94102 22.04755 1783.39746 DYNA INTERN> 647.04335 932.32144 0.00000 393.44931 304.76670 DYNA EXTERN> -1857.70797 -3726.95282 0.00000 -2538.12665 0.00000 DYNA PRESS> 0.00000 -1188.93164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842100 UPDECI: Nonbond update at step 842120 UPDECI: Nonbond update at step 842140 UPDECI: Nonbond update at step 842160 UPDECI: Nonbond update at step 842180 DYNA> 842200 1684.40000 -3779.86211 2007.53961 -5787.40172 294.23034 DYNA PROP> 21.62479 -3761.85577 2067.17420 18.00634 1940.40931 DYNA INTERN> 700.68173 931.70274 0.00000 379.53782 292.66891 DYNA EXTERN> -1843.76729 -3708.39939 0.00000 -2539.82624 0.00000 DYNA PRESS> 0.00000 -1293.60621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 842200 1684.40000 -3779.86211 2007.53961 -5787.40172 294.23034 DYNA PROP> 21.62479 -3759.37803 2067.17420 20.48408 1940.40931 DYNA INTERN> 700.68173 931.70274 0.00000 379.53782 292.66891 DYNA EXTERN> -1843.76729 -3708.39939 0.00000 -2539.82624 0.00000 DYNA PRESS> 0.00000 -1293.60621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842200 UPDECI: Nonbond update at step 842220 UPDECI: Nonbond update at step 842240 UPDECI: Nonbond update at step 842260 UPDECI: Nonbond update at step 842280 DYNA> 842300 1684.60000 -3779.88935 2034.85370 -5814.74305 298.23357 DYNA PROP> 21.51822 -3761.61942 2094.21790 18.26993 3061.08687 DYNA INTERN> 695.81762 936.48204 0.00000 390.15399 305.90847 DYNA EXTERN> -1868.26590 -3729.78863 0.00000 -2545.05065 0.00000 DYNA PRESS> 0.00000 -2040.72458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842300 UPDECI: Nonbond update at step 842320 UPDECI: Nonbond update at step 842340 UPDECI: Nonbond update at step 842360 UPDECI: Nonbond update at step 842380 DYNA> 842400 1684.80000 -3781.66085 2048.94813 -5830.60898 300.29929 DYNA PROP> 20.99661 -3761.52528 2106.82099 20.13558 2367.43208 DYNA INTERN> 666.21839 940.80563 0.00000 369.79655 312.45809 DYNA EXTERN> -1831.30085 -3761.17604 0.00000 -2527.41075 0.00000 DYNA PRESS> 0.00000 -1578.28805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 842400 1684.80000 -3781.66085 2048.94813 -5830.60898 300.29929 DYNA PROP> 20.99661 -3761.06719 2106.82099 20.59366 2367.43208 DYNA INTERN> 666.21839 940.80563 0.00000 369.79655 312.45809 DYNA EXTERN> -1831.30085 -3761.17604 0.00000 -2527.41075 0.00000 DYNA PRESS> 0.00000 -1578.28805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842400 UPDECI: Nonbond update at step 842420 UPDECI: Nonbond update at step 842440 UPDECI: Nonbond update at step 842460 UPDECI: Nonbond update at step 842480 DYNA> 842500 1685.00000 -3780.22495 2019.68460 -5799.90955 296.01035 DYNA PROP> 21.32079 -3761.46371 2078.33169 18.76124 1361.22217 DYNA INTERN> 676.06233 942.27493 0.00000 390.71998 277.88051 DYNA EXTERN> -1820.76906 -3736.46418 0.00000 -2529.61407 0.00000 DYNA PRESS> 0.00000 -907.48145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842500 UPDECI: Nonbond update at step 842520 UPDECI: Nonbond update at step 842540 UPDECI: Nonbond update at step 842560 UPDECI: Nonbond update at step 842580 DYNA> 842600 1685.20000 -3778.70289 2013.58857 -5792.29146 295.11690 DYNA PROP> 21.69989 -3761.52834 2074.12936 17.17455 1107.12672 DYNA INTERN> 687.37007 935.36053 0.00000 366.23674 314.24002 DYNA EXTERN> -1819.72413 -3740.46374 0.00000 -2535.31095 0.00000 DYNA PRESS> 0.00000 -738.08448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 842600 1685.20000 -3778.70289 2013.58857 -5792.29146 295.11690 DYNA PROP> 21.69989 -3756.45720 2074.12936 22.24569 1107.12672 DYNA INTERN> 687.37007 935.36053 0.00000 366.23674 314.24002 DYNA EXTERN> -1819.72413 -3740.46374 0.00000 -2535.31095 0.00000 DYNA PRESS> 0.00000 -738.08448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842600 UPDECI: Nonbond update at step 842620 UPDECI: Nonbond update at step 842640 UPDECI: Nonbond update at step 842660 UPDECI: Nonbond update at step 842680 DYNA> 842700 1685.40000 -3784.49890 2099.87120 -5884.37010 307.76271 DYNA PROP> 20.74778 -3761.25190 2154.49868 23.24700 1558.33188 DYNA INTERN> 635.13237 902.96792 0.00000 381.12638 300.97527 DYNA EXTERN> -1845.78846 -3713.89460 0.00000 -2544.88897 0.00000 DYNA PRESS> 0.00000 -1038.88792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842700 UPDECI: Nonbond update at step 842720 UPDECI: Nonbond update at step 842740 UPDECI: Nonbond update at step 842760 UPDECI: Nonbond update at step 842780 DYNA> 842800 1685.60000 -3780.37747 2004.90520 -5785.28267 293.84424 DYNA PROP> 21.24479 -3761.96235 2063.43417 18.41512 -140.28516 DYNA INTERN> 657.06928 955.61731 0.00000 387.68250 310.61335 DYNA EXTERN> -1830.50060 -3715.56534 0.00000 -2550.19918 0.00000 DYNA PRESS> 0.00000 93.52344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 842800 1685.60000 -3780.37747 2004.90520 -5785.28267 293.84424 DYNA PROP> 21.24479 -3761.42224 2063.43417 18.95523 -140.28516 DYNA INTERN> 657.06928 955.61731 0.00000 387.68250 310.61335 DYNA EXTERN> -1830.50060 -3715.56534 0.00000 -2550.19918 0.00000 DYNA PRESS> 0.00000 93.52344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842800 UPDECI: Nonbond update at step 842820 UPDECI: Nonbond update at step 842840 UPDECI: Nonbond update at step 842860 UPDECI: Nonbond update at step 842880 DYNA> 842900 1685.80000 -3781.97310 2074.14475 -5856.11785 303.99217 DYNA PROP> 21.15045 -3761.51205 2131.40720 20.46105 3231.30791 DYNA INTERN> 677.14045 925.96808 0.00000 373.29169 297.22877 DYNA EXTERN> -1863.18684 -3714.55102 0.00000 -2552.00897 0.00000 DYNA PRESS> 0.00000 -2154.20527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 842900 UPDECI: Nonbond update at step 842920 UPDECI: Nonbond update at step 842940 UPDECI: Nonbond update at step 842960 UPDECI: Nonbond update at step 842980 DYNA> 843000 1686.00000 -3780.79556 2020.01045 -5800.80600 296.05810 DYNA PROP> 21.13724 -3760.79141 2077.69140 20.00414 3321.15350 DYNA INTERN> 676.22528 933.12776 0.00000 380.95986 316.99341 DYNA EXTERN> -1852.75126 -3720.72027 0.00000 -2534.64078 0.00000 DYNA PRESS> 0.00000 -2214.10233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1686.00000 -3781.04214 2041.58798 -5822.63012 299.22056 AVER PROP> 21.19939 -3761.63267 2099.81246 19.40947 2081.11076 AVER INTERN> 665.35060 941.22393 0.00000 378.58269 304.38565 AVER EXTERN> -1849.14769 -3721.65144 0.00000 -2541.37386 0.00000 AVER PRESS> 0.00000 -1387.40718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1686.00000 1.21756 25.39098 26.22543 3.72137 FLUC PROP> 0.23617 0.33791 24.63063 1.29755 801.87058 FLUC INTERN> 17.91918 20.93763 0.00000 11.55543 12.14228 FLUC EXTERN> 18.29414 17.40297 0.00000 7.84468 0.00000 FLUC PRESS> 0.00000 534.58039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.83111124E-04 1.83111124E-04 E AT STEP 0 : -3761.7243 -3761.7243 CORR. COEFFICIENT : 0.15642951 0.15642951 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 843000 1686.00000 -3780.79556 2020.01045 -5800.80600 296.05810 DYNA PROP> 21.13724 -3762.85458 2077.69140 17.94097 3321.15350 DYNA INTERN> 676.22528 933.12776 0.00000 380.95986 316.99341 DYNA EXTERN> -1852.75126 -3720.72027 0.00000 -2534.64078 0.00000 DYNA PRESS> 0.00000 -2214.10233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843000 UPDECI: Nonbond update at step 843020 UPDECI: Nonbond update at step 843040 UPDECI: Nonbond update at step 843060 UPDECI: Nonbond update at step 843080 DYNA> 843100 1686.20000 -3778.84974 2038.98933 -5817.83908 298.83970 DYNA PROP> 21.07970 -3759.89513 2096.93789 18.95461 2495.68099 DYNA INTERN> 662.81181 932.83059 0.00000 378.06078 304.70290 DYNA EXTERN> -1849.16359 -3701.35590 0.00000 -2545.72567 0.00000 DYNA PRESS> 0.00000 -1663.78733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843100 UPDECI: Nonbond update at step 843120 UPDECI: Nonbond update at step 843140 UPDECI: Nonbond update at step 843160 UPDECI: Nonbond update at step 843180 DYNA> 843200 1686.40000 -3778.01843 2034.07228 -5812.09071 298.11904 DYNA PROP> 21.41178 -3759.71641 2092.93073 18.30202 2402.72846 DYNA INTERN> 693.34314 943.94013 0.00000 363.18167 314.59372 DYNA EXTERN> -1837.60326 -3749.12774 0.00000 -2540.41837 0.00000 DYNA PRESS> 0.00000 -1601.81897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 843200 1686.40000 -3778.01843 2034.07228 -5812.09071 298.11904 DYNA PROP> 21.41178 -3759.02267 2092.93073 18.99576 2402.72846 DYNA INTERN> 693.34314 943.94013 0.00000 363.18167 314.59372 DYNA EXTERN> -1837.60326 -3749.12774 0.00000 -2540.41837 0.00000 DYNA PRESS> 0.00000 -1601.81897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843200 UPDECI: Nonbond update at step 843220 UPDECI: Nonbond update at step 843240 UPDECI: Nonbond update at step 843260 UPDECI: Nonbond update at step 843280 DYNA> 843300 1686.60000 -3778.35273 2058.70256 -5837.05529 301.72892 DYNA PROP> 21.41541 -3759.77083 2118.09889 18.58191 1374.51375 DYNA INTERN> 657.08170 986.62702 0.00000 364.69645 297.67194 DYNA EXTERN> -1833.67678 -3799.40242 0.00000 -2510.05320 0.00000 DYNA PRESS> 0.00000 -916.34250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843300 UPDECI: Nonbond update at step 843320 UPDECI: Nonbond update at step 843340 UPDECI: Nonbond update at step 843360 UPDECI: Nonbond update at step 843380 DYNA> 843400 1686.80000 -3778.96160 2048.40787 -5827.36947 300.22011 DYNA PROP> 21.54471 -3760.08983 2107.97585 18.87177 3445.35204 DYNA INTERN> 688.09829 932.58654 0.00000 390.98094 311.71929 DYNA EXTERN> -1858.33070 -3773.39079 0.00000 -2519.03304 0.00000 DYNA PRESS> 0.00000 -2296.90136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99228 OLD TEMPERATURE - 300.2201 NEW TEMPERATURE - 295.6012 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608941E-02 -1.12755510E-02 54.024259 VELOCITY : 4.21796059E-14 -1.72930962E-14 1.03791861E-04 ANGULAR MOMENTUM : 6.6290727 -11.356259 -8.06090989E-09 KINETIC ENERGY : 1.52651347E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 843400 1686.80000 -3810.47688 2016.89259 -5827.36947 295.60114 DYNA PROP> 21.54471 -3790.64032 2076.45230 19.83656 3441.33545 DYNA INTERN> 688.09829 932.58654 0.00000 390.98094 311.71929 DYNA EXTERN> -1858.33070 -3773.39079 0.00000 -2519.03304 0.00000 DYNA PRESS> 0.00000 -2294.22363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843400 UPDECI: Nonbond update at step 843420 UPDECI: Nonbond update at step 843440 UPDECI: Nonbond update at step 843460 UPDECI: Nonbond update at step 843480 DYNA> 843500 1687.00000 -3811.04971 2043.73553 -5854.78524 299.53531 DYNA PROP> 21.20968 -3792.72053 2102.20948 18.32918 735.85372 DYNA INTERN> 650.03242 969.93044 0.00000 386.07530 309.09728 DYNA EXTERN> -1886.39603 -3742.86886 0.00000 -2540.65578 0.00000 DYNA PRESS> 0.00000 -490.56915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843500 UPDECI: Nonbond update at step 843520 UPDECI: Nonbond update at step 843540 UPDECI: Nonbond update at step 843560 UPDECI: Nonbond update at step 843580 DYNA> 843600 1687.20000 -3810.38363 1995.52445 -5805.90808 292.46937 DYNA PROP> 21.49945 -3793.50457 2055.50480 16.87906 2591.89926 DYNA INTERN> 690.14421 938.36778 0.00000 386.65661 333.06372 DYNA EXTERN> -1838.17745 -3758.80404 0.00000 -2557.15891 0.00000 DYNA PRESS> 0.00000 -1727.93284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 843600 1687.20000 -3810.38363 1995.52445 -5805.90808 292.46937 DYNA PROP> 21.49945 -3790.52458 2055.50480 19.85905 2591.89926 DYNA INTERN> 690.14421 938.36778 0.00000 386.65661 333.06372 DYNA EXTERN> -1838.17745 -3758.80404 0.00000 -2557.15891 0.00000 DYNA PRESS> 0.00000 -1727.93284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843600 UPDECI: Nonbond update at step 843620 UPDECI: Nonbond update at step 843640 UPDECI: Nonbond update at step 843660 UPDECI: Nonbond update at step 843680 DYNA> 843700 1687.40000 -3814.62708 2067.32175 -5881.94883 302.99217 DYNA PROP> 21.01609 -3793.65758 2124.27391 20.96949 1739.73579 DYNA INTERN> 631.67336 935.72270 0.00000 358.98939 310.22326 DYNA EXTERN> -1801.56964 -3770.70896 0.00000 -2546.27893 0.00000 DYNA PRESS> 0.00000 -1159.82386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843700 UPDECI: Nonbond update at step 843720 UPDECI: Nonbond update at step 843740 UPDECI: Nonbond update at step 843760 UPDECI: Nonbond update at step 843780 DYNA> 843800 1687.60000 -3812.12221 1991.13291 -5803.25512 291.82573 DYNA PROP> 21.25544 -3793.50657 2049.85570 18.61564 2188.39310 DYNA INTERN> 645.90341 981.57402 0.00000 373.37764 312.83698 DYNA EXTERN> -1848.58464 -3699.47492 0.00000 -2568.88762 0.00000 DYNA PRESS> 0.00000 -1458.92873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 843800 1687.60000 -3812.12221 1991.13291 -5803.25512 291.82573 DYNA PROP> 21.25544 -3790.69056 2049.85570 21.43165 2188.39310 DYNA INTERN> 645.90341 981.57402 0.00000 373.37764 312.83698 DYNA EXTERN> -1848.58464 -3699.47492 0.00000 -2568.88762 0.00000 DYNA PRESS> 0.00000 -1458.92873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843800 UPDECI: Nonbond update at step 843820 UPDECI: Nonbond update at step 843840 UPDECI: Nonbond update at step 843860 UPDECI: Nonbond update at step 843880 DYNA> 843900 1687.80000 -3813.72996 2039.48609 -5853.21606 298.91251 DYNA PROP> 20.62896 -3792.93695 2096.22766 20.79301 992.32032 DYNA INTERN> 601.73934 974.64782 0.00000 346.86294 310.70126 DYNA EXTERN> -1813.41819 -3725.71585 0.00000 -2548.03338 0.00000 DYNA PRESS> 0.00000 -661.54688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 843900 UPDECI: Nonbond update at step 843920 UPDECI: Nonbond update at step 843940 UPDECI: Nonbond update at step 843960 UPDECI: Nonbond update at step 843980 DYNA> 844000 1688.00000 -3810.61570 2047.36739 -5857.98309 300.06761 DYNA PROP> 21.21695 -3792.56954 2106.23354 18.04615 2258.39973 DYNA INTERN> 673.75735 910.43029 0.00000 361.28826 324.26458 DYNA EXTERN> -1866.49751 -3708.11258 0.00000 -2553.11348 0.00000 DYNA PRESS> 0.00000 -1505.59982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1688.00000 -3799.17855 2041.96689 -5841.14544 299.27610 AVER PROP> 21.15583 -3779.79501 2100.11473 19.38354 2128.88107 AVER INTERN> 663.91888 946.72611 0.00000 368.79965 307.99551 AVER EXTERN> -1837.61263 -3749.91287 0.00000 -2541.06009 0.00000 AVER PRESS> 0.00000 -1419.25404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1688.00000 16.26732 26.72373 26.59781 3.91670 FLUC PROP> 0.21770 16.27013 26.27117 1.07435 794.70401 FLUC INTERN> 18.98973 22.38341 0.00000 13.07387 12.39723 FLUC EXTERN> 20.08424 26.87078 0.00000 15.94824 0.00000 FLUC PRESS> 0.00000 529.80267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.79739131E-02 -4.79739131E-02 E AT STEP 0 : -3755.7841 -3755.7841 CORR. COEFFICIENT : -0.85118341 -0.85118341 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 844000 1688.00000 -3810.61570 2047.36739 -5857.98309 300.06761 DYNA PROP> 21.21695 -3786.59716 2106.23354 24.01854 2258.39973 DYNA INTERN> 673.75735 910.43029 0.00000 361.28826 324.26458 DYNA EXTERN> -1866.49751 -3708.11258 0.00000 -2553.11348 0.00000 DYNA PRESS> 0.00000 -1505.59982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844000 UPDECI: Nonbond update at step 844020 UPDECI: Nonbond update at step 844040 UPDECI: Nonbond update at step 844060 UPDECI: Nonbond update at step 844080 DYNA> 844100 1688.20000 -3811.54088 2037.84903 -5849.38991 298.67257 DYNA PROP> 20.97598 -3791.91554 2094.92305 19.62534 2484.34491 DYNA INTERN> 638.41799 972.27182 0.00000 352.29351 318.60278 DYNA EXTERN> -1850.25001 -3753.32790 0.00000 -2527.39810 0.00000 DYNA PRESS> 0.00000 -1656.22994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844100 UPDECI: Nonbond update at step 844120 UPDECI: Nonbond update at step 844140 UPDECI: Nonbond update at step 844160 UPDECI: Nonbond update at step 844180 DYNA> 844200 1688.40000 -3807.69791 2012.28963 -5819.98754 294.92652 DYNA PROP> 21.41384 -3790.14530 2071.74571 17.55262 2167.69269 DYNA INTERN> 665.50188 956.04923 0.00000 360.38461 296.83198 DYNA EXTERN> -1847.28008 -3727.78202 0.00000 -2523.69313 0.00000 DYNA PRESS> 0.00000 -1445.12846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 844200 1688.40000 -3807.69791 2012.28963 -5819.98754 294.92652 DYNA PROP> 21.41384 -3794.55655 2071.74571 13.14136 2167.69269 DYNA INTERN> 665.50188 956.04923 0.00000 360.38461 296.83198 DYNA EXTERN> -1847.28008 -3727.78202 0.00000 -2523.69313 0.00000 DYNA PRESS> 0.00000 -1445.12846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844200 UPDECI: Nonbond update at step 844220 UPDECI: Nonbond update at step 844240 UPDECI: Nonbond update at step 844260 UPDECI: Nonbond update at step 844280 DYNA> 844300 1688.60000 -3809.62282 2041.13980 -5850.76262 299.15488 DYNA PROP> 21.08500 -3790.25310 2098.90168 19.36972 2076.91990 DYNA INTERN> 649.29623 958.26151 0.00000 373.26218 310.63995 DYNA EXTERN> -1878.34577 -3741.24998 0.00000 -2522.62675 0.00000 DYNA PRESS> 0.00000 -1384.61327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844300 UPDECI: Nonbond update at step 844320 UPDECI: Nonbond update at step 844340 UPDECI: Nonbond update at step 844360 UPDECI: Nonbond update at step 844380 DYNA> 844400 1688.80000 -3810.25497 2026.52586 -5836.78084 297.01302 DYNA PROP> 21.03653 -3790.21775 2083.87541 20.03723 2116.12561 DYNA INTERN> 647.31872 991.00154 0.00000 374.25790 318.74100 DYNA EXTERN> -1911.56053 -3733.29990 0.00000 -2523.23957 0.00000 DYNA PRESS> 0.00000 -1410.75041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 844400 1688.80000 -3810.25497 2026.52586 -5836.78084 297.01302 DYNA PROP> 21.03653 -3788.55877 2083.87541 21.69621 2116.12561 DYNA INTERN> 647.31872 991.00154 0.00000 374.25790 318.74100 DYNA EXTERN> -1911.56053 -3733.29990 0.00000 -2523.23957 0.00000 DYNA PRESS> 0.00000 -1410.75041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844400 UPDECI: Nonbond update at step 844420 UPDECI: Nonbond update at step 844440 UPDECI: Nonbond update at step 844460 UPDECI: Nonbond update at step 844480 DYNA> 844500 1689.00000 -3810.08930 2070.89753 -5880.98683 303.51625 DYNA PROP> 21.00149 -3789.42075 2127.89834 20.66855 2569.10231 DYNA INTERN> 647.73988 973.61381 0.00000 353.87199 290.18538 DYNA EXTERN> -1899.13346 -3745.29891 0.00000 -2501.96552 0.00000 DYNA PRESS> 0.00000 -1712.73487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844500 UPDECI: Nonbond update at step 844520 UPDECI: Nonbond update at step 844540 UPDECI: Nonbond update at step 844560 UPDECI: Nonbond update at step 844580 DYNA> 844600 1689.20000 -3808.98633 2027.81319 -5836.79952 297.20169 DYNA PROP> 20.98018 -3789.49298 2085.83955 19.49335 2316.41820 DYNA INTERN> 652.15184 960.18458 0.00000 353.59986 299.51927 DYNA EXTERN> -1876.64421 -3715.39463 0.00000 -2510.21624 0.00000 DYNA PRESS> 0.00000 -1544.27880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 844600 1689.20000 -3808.98633 2027.81319 -5836.79952 297.20169 DYNA PROP> 20.98018 -3792.06769 2085.83955 16.91864 2316.41820 DYNA INTERN> 652.15184 960.18458 0.00000 353.59986 299.51927 DYNA EXTERN> -1876.64421 -3715.39463 0.00000 -2510.21624 0.00000 DYNA PRESS> 0.00000 -1544.27880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844600 UPDECI: Nonbond update at step 844620 UPDECI: Nonbond update at step 844640 UPDECI: Nonbond update at step 844660 UPDECI: Nonbond update at step 844680 DYNA> 844700 1689.40000 -3810.44717 2064.86435 -5875.31152 302.63201 DYNA PROP> 20.95341 -3790.21983 2122.62133 20.22733 2028.48111 DYNA INTERN> 646.01342 939.48702 0.00000 360.62968 303.43664 DYNA EXTERN> -1858.63643 -3735.74788 0.00000 -2530.49396 0.00000 DYNA PRESS> 0.00000 -1352.32074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844700 UPDECI: Nonbond update at step 844720 UPDECI: Nonbond update at step 844740 UPDECI: Nonbond update at step 844760 UPDECI: Nonbond update at step 844780 DYNA> 844800 1689.60000 -3810.36427 1998.03921 -5808.40348 292.83794 DYNA PROP> 20.95394 -3790.77268 2055.74483 19.59159 2390.47172 DYNA INTERN> 668.08667 968.78954 0.00000 383.02445 295.97614 DYNA EXTERN> -1889.03852 -3703.21990 0.00000 -2532.02185 0.00000 DYNA PRESS> 0.00000 -1593.64781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 844800 1689.60000 -3810.36427 1998.03921 -5808.40348 292.83794 DYNA PROP> 20.95394 -3789.50211 2055.74483 20.86217 2390.47172 DYNA INTERN> 668.08667 968.78954 0.00000 383.02445 295.97614 DYNA EXTERN> -1889.03852 -3703.21990 0.00000 -2532.02185 0.00000 DYNA PRESS> 0.00000 -1593.64781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844800 UPDECI: Nonbond update at step 844820 UPDECI: Nonbond update at step 844840 UPDECI: Nonbond update at step 844860 UPDECI: Nonbond update at step 844880 DYNA> 844900 1689.80000 -3808.96199 2037.57454 -5846.53653 298.63234 DYNA PROP> 21.17429 -3790.28194 2095.99030 18.68005 2787.37106 DYNA INTERN> 671.53855 954.24119 0.00000 367.27838 314.98383 DYNA EXTERN> -1892.80149 -3735.31426 0.00000 -2526.46272 0.00000 DYNA PRESS> 0.00000 -1858.24737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 844900 UPDECI: Nonbond update at step 844920 UPDECI: Nonbond update at step 844940 UPDECI: Nonbond update at step 844960 UPDECI: Nonbond update at step 844980 DYNA> 845000 1690.00000 -3808.11217 1994.24037 -5802.35254 292.28117 DYNA PROP> 21.22892 -3789.66303 2053.33618 18.44914 1010.90192 DYNA INTERN> 665.97689 971.24261 0.00000 361.26160 315.32678 DYNA EXTERN> -1850.73373 -3750.36483 0.00000 -2515.06187 0.00000 DYNA PRESS> 0.00000 -673.93462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1690.00000 -3809.57218 2032.24962 -5841.82180 297.85191 AVER PROP> 21.12814 -3790.21873 2090.32136 19.35345 2061.85802 AVER INTERN> 660.12242 949.99321 0.00000 367.40027 308.54828 AVER EXTERN> -1872.78525 -3732.24408 0.00000 -2522.85666 0.00000 AVER PRESS> 0.00000 -1374.57201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1690.00000 1.42898 25.61218 26.42813 3.75379 FLUC PROP> 0.23590 0.82052 24.85933 1.31962 718.09923 FLUC INTERN> 17.95748 20.64811 0.00000 12.27506 11.92303 FLUC EXTERN> 18.84612 18.81444 0.00000 11.96444 0.00000 FLUC PRESS> 0.00000 478.73282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52552367E-03 1.52552367E-03 E AT STEP 0 : -3790.9823 -3790.9823 CORR. COEFFICIENT : 0.53670986 0.53670986 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 845000 1690.00000 -3808.11217 1994.24037 -5802.35254 292.28117 DYNA PROP> 21.22892 -3792.67445 2053.33618 15.43772 1010.90192 DYNA INTERN> 665.97689 971.24261 0.00000 361.26160 315.32678 DYNA EXTERN> -1850.73373 -3750.36483 0.00000 -2515.06187 0.00000 DYNA PRESS> 0.00000 -673.93462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845000 UPDECI: Nonbond update at step 845020 UPDECI: Nonbond update at step 845040 UPDECI: Nonbond update at step 845060 UPDECI: Nonbond update at step 845080 DYNA> 845100 1690.20000 -3806.33189 2015.13359 -5821.46548 295.34334 DYNA PROP> 21.51625 -3788.65452 2075.08867 17.67737 1264.93083 DYNA INTERN> 687.08045 932.14458 0.00000 361.85801 314.85332 DYNA EXTERN> -1866.62443 -3741.68472 0.00000 -2509.09269 0.00000 DYNA PRESS> 0.00000 -843.28722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845100 UPDECI: Nonbond update at step 845120 UPDECI: Nonbond update at step 845140 UPDECI: Nonbond update at step 845160 UPDECI: Nonbond update at step 845180 DYNA> 845200 1690.40000 -3807.48652 2031.55249 -5839.03901 297.74974 DYNA PROP> 20.84502 -3787.38830 2089.34696 20.09823 1110.12649 DYNA INTERN> 636.55389 944.96649 0.00000 352.83802 290.03097 DYNA EXTERN> -1860.91507 -3708.48486 0.00000 -2494.02844 0.00000 DYNA PRESS> 0.00000 -740.08433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 845200 1690.40000 -3807.48652 2031.55249 -5839.03901 297.74974 DYNA PROP> 20.84502 -3779.17165 2089.34696 28.31487 1110.12649 DYNA INTERN> 636.55389 944.96649 0.00000 352.83802 290.03097 DYNA EXTERN> -1860.91507 -3708.48486 0.00000 -2494.02844 0.00000 DYNA PRESS> 0.00000 -740.08433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845200 UPDECI: Nonbond update at step 845220 UPDECI: Nonbond update at step 845240 UPDECI: Nonbond update at step 845260 UPDECI: Nonbond update at step 845280 DYNA> 845300 1690.60000 -3807.51081 2045.21607 -5852.72688 299.75231 DYNA PROP> 20.93044 -3787.61944 2102.84913 19.89137 2468.20910 DYNA INTERN> 658.58292 938.29750 0.00000 388.45728 285.46429 DYNA EXTERN> -1876.20897 -3731.56887 0.00000 -2515.75104 0.00000 DYNA PRESS> 0.00000 -1645.47273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845300 UPDECI: Nonbond update at step 845320 UPDECI: Nonbond update at step 845340 UPDECI: Nonbond update at step 845360 UPDECI: Nonbond update at step 845380 DYNA> 845400 1690.80000 -3805.14970 2045.87780 -5851.02750 299.84929 DYNA PROP> 21.32255 -3786.98097 2105.35274 18.16873 1535.78556 DYNA INTERN> 675.65568 927.99932 0.00000 375.98009 292.07430 DYNA EXTERN> -1874.13903 -3734.58687 0.00000 -2514.01099 0.00000 DYNA PRESS> 0.00000 -1023.85704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 845400 1690.80000 -3805.14970 2045.87780 -5851.02750 299.84929 DYNA PROP> 21.32255 -3785.92596 2105.35274 19.22374 1535.78556 DYNA INTERN> 675.65568 927.99932 0.00000 375.98009 292.07430 DYNA EXTERN> -1874.13903 -3734.58687 0.00000 -2514.01099 0.00000 DYNA PRESS> 0.00000 -1023.85704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845400 UPDECI: Nonbond update at step 845420 UPDECI: Nonbond update at step 845440 UPDECI: Nonbond update at step 845460 UPDECI: Nonbond update at step 845480 DYNA> 845500 1691.00000 -3807.75520 2052.17215 -5859.92735 300.77181 DYNA PROP> 20.90838 -3787.41074 2109.52286 20.34446 2906.62129 DYNA INTERN> 649.57342 957.55760 0.00000 365.37392 319.82358 DYNA EXTERN> -1893.36490 -3757.91028 0.00000 -2500.98068 0.00000 DYNA PRESS> 0.00000 -1937.74752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845500 UPDECI: Nonbond update at step 845520 UPDECI: Nonbond update at step 845540 UPDECI: Nonbond update at step 845560 UPDECI: Nonbond update at step 845580 DYNA> 845600 1691.20000 -3805.11189 2021.67407 -5826.78596 296.30193 DYNA PROP> 21.34384 -3787.83072 2080.56791 17.28117 1555.54813 DYNA INTERN> 648.42677 968.85477 0.00000 376.58009 318.25524 DYNA EXTERN> -1894.67540 -3744.57162 0.00000 -2499.65582 0.00000 DYNA PRESS> 0.00000 -1037.03208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 845600 1691.20000 -3805.11189 2021.67407 -5826.78596 296.30193 DYNA PROP> 21.34384 -3782.33508 2080.56791 22.77681 1555.54813 DYNA INTERN> 648.42677 968.85477 0.00000 376.58009 318.25524 DYNA EXTERN> -1894.67540 -3744.57162 0.00000 -2499.65582 0.00000 DYNA PRESS> 0.00000 -1037.03208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845600 UPDECI: Nonbond update at step 845620 UPDECI: Nonbond update at step 845640 UPDECI: Nonbond update at step 845660 UPDECI: Nonbond update at step 845680 DYNA> 845700 1691.40000 -3807.76648 2036.27210 -5844.03859 298.44145 DYNA PROP> 21.28894 -3788.54524 2093.83608 19.22124 1009.80270 DYNA INTERN> 688.88919 947.61880 0.00000 379.79143 291.43385 DYNA EXTERN> -1885.07959 -3746.29540 0.00000 -2520.39686 0.00000 DYNA PRESS> 0.00000 -673.20180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845700 UPDECI: Nonbond update at step 845720 UPDECI: Nonbond update at step 845740 UPDECI: Nonbond update at step 845760 UPDECI: Nonbond update at step 845780 DYNA> 845800 1691.60000 -3808.84571 2040.15196 -5848.99767 299.01010 DYNA PROP> 20.75564 -3788.02938 2095.92403 20.81633 1645.26875 DYNA INTERN> 635.94363 933.20624 0.00000 396.16558 297.38628 DYNA EXTERN> -1855.94699 -3737.73217 0.00000 -2518.02024 0.00000 DYNA PRESS> 0.00000 -1096.84583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 845800 1691.60000 -3808.84571 2040.15196 -5848.99767 299.01010 DYNA PROP> 20.75564 -3785.94202 2095.92403 22.90369 1645.26875 DYNA INTERN> 635.94363 933.20624 0.00000 396.16558 297.38628 DYNA EXTERN> -1855.94699 -3737.73217 0.00000 -2518.02024 0.00000 DYNA PRESS> 0.00000 -1096.84583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845800 UPDECI: Nonbond update at step 845820 UPDECI: Nonbond update at step 845840 UPDECI: Nonbond update at step 845860 UPDECI: Nonbond update at step 845880 DYNA> 845900 1691.80000 -3806.29300 1994.42277 -5800.71577 292.30791 DYNA PROP> 21.18191 -3787.98976 2052.73799 18.30324 1741.22535 DYNA INTERN> 653.12892 948.34540 0.00000 371.58185 309.37758 DYNA EXTERN> -1850.73351 -3703.45070 0.00000 -2528.96530 0.00000 DYNA PRESS> 0.00000 -1160.81690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 845900 UPDECI: Nonbond update at step 845920 UPDECI: Nonbond update at step 845940 UPDECI: Nonbond update at step 845960 UPDECI: Nonbond update at step 845980 DYNA> 846000 1692.00000 -3807.98792 2023.51553 -5831.50345 296.57182 DYNA PROP> 20.91838 -3788.41194 2080.62619 19.57598 2922.26863 DYNA INTERN> 664.39287 946.43177 0.00000 358.87698 305.61546 DYNA EXTERN> -1888.92494 -3682.06108 0.00000 -2535.83451 0.00000 DYNA PRESS> 0.00000 -1948.17908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1692.00000 -3807.16567 2033.78900 -5840.95467 298.07752 AVER PROP> 21.05920 -3787.91111 2091.54640 19.25456 2077.91291 AVER INTERN> 659.86464 945.34540 0.00000 372.83605 305.39070 AVER EXTERN> -1877.75513 -3733.05568 0.00000 -2513.58065 0.00000 AVER PRESS> 0.00000 -1385.27527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1692.00000 1.21226 25.52327 26.14740 3.74076 FLUC PROP> 0.22846 0.58764 25.05141 1.16397 768.48848 FLUC INTERN> 18.68185 20.40302 0.00000 14.53186 11.61385 FLUC EXTERN> 20.49115 19.60407 0.00000 10.44852 0.00000 FLUC PRESS> 0.00000 512.32565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.63993713E-05 -8.63993713E-05 E AT STEP 0 : -3787.8679 -3787.8679 CORR. COEFFICIENT : -4.24431910E-02 -4.24431910E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 846000 1692.00000 -3807.98792 2023.51553 -5831.50345 296.57182 DYNA PROP> 20.91838 -3788.79383 2080.62619 19.19409 2922.26863 DYNA INTERN> 664.39287 946.43177 0.00000 358.87698 305.61546 DYNA EXTERN> -1888.92494 -3682.06108 0.00000 -2535.83451 0.00000 DYNA PRESS> 0.00000 -1948.17908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846000 UPDECI: Nonbond update at step 846020 UPDECI: Nonbond update at step 846040 UPDECI: Nonbond update at step 846060 UPDECI: Nonbond update at step 846080 DYNA> 846100 1692.20000 -3808.85603 2025.31139 -5834.16742 296.83502 DYNA PROP> 21.00523 -3788.09625 2082.12198 20.75978 2113.51055 DYNA INTERN> 667.59008 912.29849 0.00000 391.93020 288.46300 DYNA EXTERN> -1844.16258 -3715.22728 0.00000 -2535.05932 0.00000 DYNA PRESS> 0.00000 -1409.00703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846100 UPDECI: Nonbond update at step 846120 UPDECI: Nonbond update at step 846140 UPDECI: Nonbond update at step 846160 UPDECI: Nonbond update at step 846180 DYNA> 846200 1692.40000 -3807.82929 2011.26375 -5819.09304 294.77616 DYNA PROP> 21.04544 -3788.14375 2069.49726 19.68553 1377.36150 DYNA INTERN> 652.27353 935.42940 0.00000 371.12472 303.88761 DYNA EXTERN> -1871.79784 -3661.93142 0.00000 -2548.07904 0.00000 DYNA PRESS> 0.00000 -918.24100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 846200 1692.40000 -3807.82929 2011.26375 -5819.09304 294.77616 DYNA PROP> 21.04544 -3780.90154 2069.49726 26.92775 1377.36150 DYNA INTERN> 652.27353 935.42940 0.00000 371.12472 303.88761 DYNA EXTERN> -1871.79784 -3661.93142 0.00000 -2548.07904 0.00000 DYNA PRESS> 0.00000 -918.24100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846200 UPDECI: Nonbond update at step 846220 UPDECI: Nonbond update at step 846240 UPDECI: Nonbond update at step 846260 UPDECI: Nonbond update at step 846280 DYNA> 846300 1692.60000 -3806.81086 2034.33569 -5841.14655 298.15765 DYNA PROP> 21.55417 -3788.08995 2093.70132 18.72091 2767.73000 DYNA INTERN> 674.57398 947.13020 0.00000 370.30089 303.72707 DYNA EXTERN> -1891.06694 -3702.25016 0.00000 -2543.56159 0.00000 DYNA PRESS> 0.00000 -1845.15333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846300 UPDECI: Nonbond update at step 846320 UPDECI: Nonbond update at step 846340 UPDECI: Nonbond update at step 846360 UPDECI: Nonbond update at step 846380 DYNA> 846400 1692.80000 -3806.50177 1979.53761 -5786.03938 290.12630 DYNA PROP> 21.28906 -3787.39894 2038.17944 19.10283 2769.13738 DYNA INTERN> 666.02184 973.44472 0.00000 362.66936 311.72836 DYNA EXTERN> -1863.45824 -3692.19489 0.00000 -2544.25053 0.00000 DYNA PRESS> 0.00000 -1846.09158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 846400 1692.80000 -3806.50177 1979.53761 -5786.03938 290.12630 DYNA PROP> 21.28906 -3785.59068 2038.17944 20.91108 2769.13738 DYNA INTERN> 666.02184 973.44472 0.00000 362.66936 311.72836 DYNA EXTERN> -1863.45824 -3692.19489 0.00000 -2544.25053 0.00000 DYNA PRESS> 0.00000 -1846.09158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846400 UPDECI: Nonbond update at step 846420 UPDECI: Nonbond update at step 846440 UPDECI: Nonbond update at step 846460 UPDECI: Nonbond update at step 846480 DYNA> 846500 1693.00000 -3806.77984 2039.19527 -5845.97511 298.86988 DYNA PROP> 21.13514 -3787.59258 2097.99178 19.18726 2581.30033 DYNA INTERN> 630.64771 969.06043 0.00000 365.92815 297.94214 DYNA EXTERN> -1882.29098 -3709.54011 0.00000 -2517.72245 0.00000 DYNA PRESS> 0.00000 -1720.86689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846500 UPDECI: Nonbond update at step 846520 UPDECI: Nonbond update at step 846540 UPDECI: Nonbond update at step 846560 UPDECI: Nonbond update at step 846580 DYNA> 846600 1693.20000 -3805.49443 2030.54486 -5836.03929 297.60205 DYNA PROP> 21.62059 -3787.83463 2091.34322 17.65980 2813.96114 DYNA INTERN> 686.65212 943.04410 0.00000 341.92738 295.42722 DYNA EXTERN> -1855.61246 -3727.16159 0.00000 -2520.31607 0.00000 DYNA PRESS> 0.00000 -1875.97409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 846600 1693.20000 -3805.49443 2030.54486 -5836.03929 297.60205 DYNA PROP> 21.62059 -3782.67054 2091.34322 22.82389 2813.96114 DYNA INTERN> 686.65212 943.04410 0.00000 341.92738 295.42722 DYNA EXTERN> -1855.61246 -3727.16159 0.00000 -2520.31607 0.00000 DYNA PRESS> 0.00000 -1875.97409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846600 UPDECI: Nonbond update at step 846620 UPDECI: Nonbond update at step 846640 UPDECI: Nonbond update at step 846660 UPDECI: Nonbond update at step 846680 DYNA> 846700 1693.40000 -3807.16440 1999.07050 -5806.23490 292.98909 DYNA PROP> 21.24068 -3787.38416 2057.45126 19.78024 2265.83555 DYNA INTERN> 683.10905 955.82115 0.00000 375.60747 295.11408 DYNA EXTERN> -1896.34919 -3686.83753 0.00000 -2532.69994 0.00000 DYNA PRESS> 0.00000 -1510.55703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846700 UPDECI: Nonbond update at step 846720 UPDECI: Nonbond update at step 846740 UPDECI: Nonbond update at step 846760 UPDECI: Nonbond update at step 846780 DYNA> 846800 1693.60000 -3808.21342 2009.62266 -5817.83608 294.53564 DYNA PROP> 21.06251 -3787.64080 2067.30111 20.57262 1927.50126 DYNA INTERN> 662.28923 956.36716 0.00000 376.67015 314.93290 DYNA EXTERN> -1875.83626 -3714.68460 0.00000 -2537.57466 0.00000 DYNA PRESS> 0.00000 -1285.00084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 846800 1693.60000 -3808.21342 2009.62266 -5817.83608 294.53564 DYNA PROP> 21.06251 -3789.68439 2067.30111 18.52903 1927.50126 DYNA INTERN> 662.28923 956.36716 0.00000 376.67015 314.93290 DYNA EXTERN> -1875.83626 -3714.68460 0.00000 -2537.57466 0.00000 DYNA PRESS> 0.00000 -1285.00084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846800 UPDECI: Nonbond update at step 846820 UPDECI: Nonbond update at step 846840 UPDECI: Nonbond update at step 846860 UPDECI: Nonbond update at step 846880 DYNA> 846900 1693.80000 -3808.19528 2030.32854 -5838.52382 297.57035 DYNA PROP> 21.03689 -3787.82601 2087.84668 20.36928 1696.84953 DYNA INTERN> 676.80694 935.87567 0.00000 346.67122 313.82599 DYNA EXTERN> -1853.30672 -3726.27222 0.00000 -2532.12469 0.00000 DYNA PRESS> 0.00000 -1131.23302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 846900 UPDECI: Nonbond update at step 846920 UPDECI: Nonbond update at step 846940 UPDECI: Nonbond update at step 846960 UPDECI: Nonbond update at step 846980 DYNA> 847000 1694.00000 -3808.10600 2067.72928 -5875.83529 303.05190 DYNA PROP> 20.98207 -3787.42805 2124.54616 20.67795 2157.35089 DYNA INTERN> 673.89546 912.77964 0.00000 350.91640 291.65306 DYNA EXTERN> -1846.47970 -3742.47946 0.00000 -2516.12068 0.00000 DYNA PRESS> 0.00000 -1438.23393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1694.00000 -3807.20697 2029.25551 -5836.46249 297.41308 AVER PROP> 21.17597 -3787.72368 2087.70456 19.48329 2087.81206 AVER INTERN> 660.94497 944.67871 0.00000 363.19906 303.99538 AVER EXTERN> -1866.22409 -3710.26506 0.00000 -2532.79146 0.00000 AVER PRESS> 0.00000 -1391.87471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1694.00000 1.01295 25.44291 25.98643 3.72898 FLUC PROP> 0.20311 0.37152 24.98311 1.05206 784.21131 FLUC INTERN> 18.26414 19.80482 0.00000 12.96797 12.18175 FLUC EXTERN> 19.81914 24.22385 0.00000 9.16843 0.00000 FLUC PRESS> 0.00000 522.80754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.16379511E-04 6.16379511E-04 E AT STEP 0 : -3788.0322 -3788.0322 CORR. COEFFICIENT : 0.47893762 0.47893762 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 847000 1694.00000 -3808.10600 2067.72928 -5875.83529 303.05190 DYNA PROP> 20.98207 -3788.58401 2124.54616 19.52200 2157.35089 DYNA INTERN> 673.89546 912.77964 0.00000 350.91640 291.65306 DYNA EXTERN> -1846.47970 -3742.47946 0.00000 -2516.12068 0.00000 DYNA PRESS> 0.00000 -1438.23393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847000 UPDECI: Nonbond update at step 847020 UPDECI: Nonbond update at step 847040 UPDECI: Nonbond update at step 847060 UPDECI: Nonbond update at step 847080 DYNA> 847100 1694.20000 -3806.34452 2026.60723 -5832.95175 297.02494 DYNA PROP> 21.32933 -3787.48971 2085.13155 18.85481 1761.52752 DYNA INTERN> 635.87177 951.34066 0.00000 368.08334 332.72729 DYNA EXTERN> -1885.28291 -3710.26451 0.00000 -2525.42738 0.00000 DYNA PRESS> 0.00000 -1174.35168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847100 UPDECI: Nonbond update at step 847120 UPDECI: Nonbond update at step 847140 UPDECI: Nonbond update at step 847160 UPDECI: Nonbond update at step 847180 DYNA> 847200 1694.40000 -3806.76689 2067.07470 -5873.84159 302.95597 DYNA PROP> 21.17673 -3787.67129 2125.51101 19.09560 1279.89374 DYNA INTERN> 661.28582 918.64705 0.00000 351.33901 300.27502 DYNA EXTERN> -1872.76284 -3702.54243 0.00000 -2530.08321 0.00000 DYNA PRESS> 0.00000 -853.26249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 847200 1694.40000 -3806.76689 2067.07470 -5873.84159 302.95597 DYNA PROP> 21.17673 -3785.07148 2125.51101 21.69541 1279.89374 DYNA INTERN> 661.28582 918.64705 0.00000 351.33901 300.27502 DYNA EXTERN> -1872.76284 -3702.54243 0.00000 -2530.08321 0.00000 DYNA PRESS> 0.00000 -853.26249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847200 UPDECI: Nonbond update at step 847220 UPDECI: Nonbond update at step 847240 UPDECI: Nonbond update at step 847260 UPDECI: Nonbond update at step 847280 DYNA> 847300 1694.60000 -3807.93269 2034.68890 -5842.62160 298.20942 DYNA PROP> 21.10166 -3788.34639 2092.69613 19.58630 2479.58499 DYNA INTERN> 680.02749 934.81318 0.00000 357.84366 303.17308 DYNA EXTERN> -1855.27876 -3716.56543 0.00000 -2546.63482 0.00000 DYNA PRESS> 0.00000 -1653.05666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847300 UPDECI: Nonbond update at step 847320 UPDECI: Nonbond update at step 847340 UPDECI: Nonbond update at step 847360 UPDECI: Nonbond update at step 847380 DYNA> 847400 1694.80000 -3805.46312 1983.80330 -5789.26643 290.75149 DYNA PROP> 21.71709 -3789.33110 2044.95728 16.13203 1299.49041 DYNA INTERN> 678.33130 961.00486 0.00000 404.95907 300.24595 DYNA EXTERN> -1841.11688 -3748.61178 0.00000 -2544.07895 0.00000 DYNA PRESS> 0.00000 -866.32694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 847400 1694.80000 -3805.46312 1983.80330 -5789.26643 290.75149 DYNA PROP> 21.71709 -3790.54852 2044.95728 14.91460 1299.49041 DYNA INTERN> 678.33130 961.00486 0.00000 404.95907 300.24595 DYNA EXTERN> -1841.11688 -3748.61178 0.00000 -2544.07895 0.00000 DYNA PRESS> 0.00000 -866.32694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847400 UPDECI: Nonbond update at step 847420 UPDECI: Nonbond update at step 847440 UPDECI: Nonbond update at step 847460 UPDECI: Nonbond update at step 847480 DYNA> 847500 1695.00000 -3808.81156 2047.84266 -5856.65422 300.13727 DYNA PROP> 21.32228 -3789.31578 2106.76252 19.49578 1548.40970 DYNA INTERN> 662.16730 926.82795 0.00000 373.26630 297.11800 DYNA EXTERN> -1842.09194 -3729.48524 0.00000 -2544.45659 0.00000 DYNA PRESS> 0.00000 -1032.27313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847500 UPDECI: Nonbond update at step 847520 UPDECI: Nonbond update at step 847540 UPDECI: Nonbond update at step 847560 UPDECI: Nonbond update at step 847580 DYNA> 847600 1695.20000 -3808.23707 2042.03481 -5850.27188 299.28605 DYNA PROP> 21.21652 -3789.10145 2100.52625 19.13562 2904.12016 DYNA INTERN> 670.61525 940.46629 0.00000 370.06224 305.33467 DYNA EXTERN> -1870.13966 -3708.61491 0.00000 -2557.99578 0.00000 DYNA PRESS> 0.00000 -1936.08011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 847600 1695.20000 -3808.23707 2042.03481 -5850.27188 299.28605 DYNA PROP> 21.21652 -3792.31099 2100.52625 15.92609 2904.12016 DYNA INTERN> 670.61525 940.46629 0.00000 370.06224 305.33467 DYNA EXTERN> -1870.13966 -3708.61491 0.00000 -2557.99578 0.00000 DYNA PRESS> 0.00000 -1936.08011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847600 UPDECI: Nonbond update at step 847620 UPDECI: Nonbond update at step 847640 UPDECI: Nonbond update at step 847660 UPDECI: Nonbond update at step 847680 DYNA> 847700 1695.40000 -3807.11411 2037.39417 -5844.50829 298.60591 DYNA PROP> 21.26918 -3788.96934 2096.90019 18.14477 1840.91074 DYNA INTERN> 665.12581 931.02175 0.00000 343.68432 308.44629 DYNA EXTERN> -1852.49073 -3683.11388 0.00000 -2557.18186 0.00000 DYNA PRESS> 0.00000 -1227.27382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847700 UPDECI: Nonbond update at step 847720 UPDECI: Nonbond update at step 847740 UPDECI: Nonbond update at step 847760 UPDECI: Nonbond update at step 847780 DYNA> 847800 1695.60000 -3809.67396 2020.33623 -5830.01019 296.10585 DYNA PROP> 21.03205 -3788.47253 2077.27318 21.20143 3936.63974 DYNA INTERN> 672.66976 925.01050 0.00000 392.05763 298.91340 DYNA EXTERN> -1895.10671 -3676.32668 0.00000 -2547.22808 0.00000 DYNA PRESS> 0.00000 -2624.42649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 847800 1695.60000 -3809.67396 2020.33623 -5830.01019 296.10585 DYNA PROP> 21.03205 -3788.51194 2077.27318 21.16202 3936.63974 DYNA INTERN> 672.66976 925.01050 0.00000 392.05763 298.91340 DYNA EXTERN> -1895.10671 -3676.32668 0.00000 -2547.22808 0.00000 DYNA PRESS> 0.00000 -2624.42649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847800 UPDECI: Nonbond update at step 847820 UPDECI: Nonbond update at step 847840 UPDECI: Nonbond update at step 847860 UPDECI: Nonbond update at step 847880 DYNA> 847900 1695.80000 -3806.93586 2034.31149 -5841.24735 298.15410 DYNA PROP> 21.39606 -3787.77704 2093.86985 19.15881 1366.71558 DYNA INTERN> 658.67069 967.18581 0.00000 352.02576 280.38940 DYNA EXTERN> -1829.32865 -3749.23836 0.00000 -2520.95200 0.00000 DYNA PRESS> 0.00000 -911.14372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 847900 UPDECI: Nonbond update at step 847920 UPDECI: Nonbond update at step 847940 UPDECI: Nonbond update at step 847960 UPDECI: Nonbond update at step 847980 DYNA> 848000 1696.00000 -3808.04961 2020.17609 -5828.22570 296.08238 DYNA PROP> 21.03128 -3786.99953 2078.12367 21.05008 1326.88167 DYNA INTERN> 649.75532 972.32294 0.00000 365.51511 312.43601 DYNA EXTERN> -1897.49667 -3720.73687 0.00000 -2510.02156 0.00000 DYNA PRESS> 0.00000 -884.58778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1696.00000 -3807.77050 2029.82991 -5837.60041 297.49727 AVER PROP> 21.18138 -3788.31607 2088.19528 19.45443 2081.54454 AVER INTERN> 661.79257 940.98482 0.00000 366.49288 304.82055 AVER EXTERN> -1854.14138 -3719.68717 0.00000 -2537.86267 0.00000 AVER PRESS> 0.00000 -1387.69636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1696.00000 1.27467 24.29086 24.85871 3.56013 FLUC PROP> 0.20790 0.79089 23.69187 1.10339 742.97923 FLUC INTERN> 18.10052 20.60919 0.00000 16.07823 12.56510 FLUC EXTERN> 21.08916 23.03360 0.00000 15.59199 0.00000 FLUC PRESS> 0.00000 495.31949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.90948292E-04 -5.90948292E-04 E AT STEP 0 : -3788.0203 -3788.0203 CORR. COEFFICIENT : -0.21569505 -0.21569505 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 848000 1696.00000 -3808.04961 2020.17609 -5828.22570 296.08238 DYNA PROP> 21.03128 -3789.04708 2078.12367 19.00254 1326.88167 DYNA INTERN> 649.75532 972.32294 0.00000 365.51511 312.43601 DYNA EXTERN> -1897.49667 -3720.73687 0.00000 -2510.02156 0.00000 DYNA PRESS> 0.00000 -884.58778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848000 UPDECI: Nonbond update at step 848020 UPDECI: Nonbond update at step 848040 UPDECI: Nonbond update at step 848060 UPDECI: Nonbond update at step 848080 DYNA> 848100 1696.20000 -3807.66755 2096.49633 -5904.16388 307.26808 DYNA PROP> 21.23210 -3787.57306 2154.68746 20.09448 3541.02699 DYNA INTERN> 664.25954 924.38386 0.00000 378.73799 294.37587 DYNA EXTERN> -1874.76011 -3763.17178 0.00000 -2527.98924 0.00000 DYNA PRESS> 0.00000 -2360.68466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848100 UPDECI: Nonbond update at step 848120 UPDECI: Nonbond update at step 848140 UPDECI: Nonbond update at step 848160 UPDECI: Nonbond update at step 848180 DYNA> 848200 1696.40000 -3807.21848 2069.78601 -5877.00449 303.35334 DYNA PROP> 21.21428 -3787.79902 2128.14395 19.41946 2522.57747 DYNA INTERN> 685.36061 936.67832 0.00000 363.72154 286.50589 DYNA EXTERN> -1878.24705 -3730.43347 0.00000 -2540.59032 0.00000 DYNA PRESS> 0.00000 -1681.71831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 848200 1696.40000 -3807.21848 2069.78601 -5877.00449 303.35334 DYNA PROP> 21.21428 -3782.65550 2128.14395 24.56298 2522.57747 DYNA INTERN> 685.36061 936.67832 0.00000 363.72154 286.50589 DYNA EXTERN> -1878.24705 -3730.43347 0.00000 -2540.59032 0.00000 DYNA PRESS> 0.00000 -1681.71831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848200 UPDECI: Nonbond update at step 848220 UPDECI: Nonbond update at step 848240 UPDECI: Nonbond update at step 848260 UPDECI: Nonbond update at step 848280 DYNA> 848300 1696.60000 -3808.91436 2082.67357 -5891.58793 305.24218 DYNA PROP> 20.80926 -3788.13276 2139.67013 20.78160 2193.49022 DYNA INTERN> 653.69951 908.12939 0.00000 364.46519 304.07210 DYNA EXTERN> -1849.56757 -3732.58176 0.00000 -2539.80479 0.00000 DYNA PRESS> 0.00000 -1462.32682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848300 UPDECI: Nonbond update at step 848320 UPDECI: Nonbond update at step 848340 UPDECI: Nonbond update at step 848360 UPDECI: Nonbond update at step 848380 DYNA> 848400 1696.80000 -3807.65567 2055.22757 -5862.88324 301.21962 DYNA PROP> 21.11319 -3788.07810 2113.22631 19.57757 2423.40889 DYNA INTERN> 657.15943 923.53881 0.00000 398.22812 318.38594 DYNA EXTERN> -1866.37264 -3758.56741 0.00000 -2535.25549 0.00000 DYNA PRESS> 0.00000 -1615.60593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 848400 1696.80000 -3807.65567 2055.22757 -5862.88324 301.21962 DYNA PROP> 21.11319 -3788.05794 2113.22631 19.59773 2423.40889 DYNA INTERN> 657.15943 923.53881 0.00000 398.22812 318.38594 DYNA EXTERN> -1866.37264 -3758.56741 0.00000 -2535.25549 0.00000 DYNA PRESS> 0.00000 -1615.60593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848400 UPDECI: Nonbond update at step 848420 UPDECI: Nonbond update at step 848440 UPDECI: Nonbond update at step 848460 UPDECI: Nonbond update at step 848480 DYNA> 848500 1697.00000 -3808.20517 2030.31420 -5838.51937 297.56825 DYNA PROP> 21.14695 -3788.81983 2088.52290 19.38534 2686.70644 DYNA INTERN> 670.58029 947.20384 0.00000 388.58150 291.53142 DYNA EXTERN> -1874.02518 -3706.99485 0.00000 -2555.39639 0.00000 DYNA PRESS> 0.00000 -1791.13763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848500 UPDECI: Nonbond update at step 848520 UPDECI: Nonbond update at step 848540 UPDECI: Nonbond update at step 848560 UPDECI: Nonbond update at step 848580 DYNA> 848600 1697.20000 -3806.03799 2032.18974 -5838.22773 297.84313 DYNA PROP> 21.64299 -3788.55398 2092.19013 17.48401 1581.30237 DYNA INTERN> 676.89607 938.41742 0.00000 371.15550 287.77405 DYNA EXTERN> -1856.02884 -3715.86319 0.00000 -2540.57874 0.00000 DYNA PRESS> 0.00000 -1054.20158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 848600 1697.20000 -3806.03799 2032.18974 -5838.22773 297.84313 DYNA PROP> 21.64299 -3789.17159 2092.19013 16.86640 1581.30237 DYNA INTERN> 676.89607 938.41742 0.00000 371.15550 287.77405 DYNA EXTERN> -1856.02884 -3715.86319 0.00000 -2540.57874 0.00000 DYNA PRESS> 0.00000 -1054.20158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848600 UPDECI: Nonbond update at step 848620 UPDECI: Nonbond update at step 848640 UPDECI: Nonbond update at step 848660 UPDECI: Nonbond update at step 848680 DYNA> 848700 1697.40000 -3806.56257 2060.60671 -5867.16928 302.00800 DYNA PROP> 21.28404 -3787.52714 2118.99097 19.03543 2295.29208 DYNA INTERN> 682.17979 918.85174 0.00000 376.84628 302.05426 DYNA EXTERN> -1883.09636 -3725.29104 0.00000 -2538.71395 0.00000 DYNA PRESS> 0.00000 -1530.19472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848700 UPDECI: Nonbond update at step 848720 UPDECI: Nonbond update at step 848740 UPDECI: Nonbond update at step 848760 UPDECI: Nonbond update at step 848780 DYNA> 848800 1697.60000 -3806.52438 2026.67187 -5833.19624 297.03442 DYNA PROP> 20.98113 -3786.78007 2084.39086 19.74431 2089.30797 DYNA INTERN> 643.83456 1007.12147 0.00000 371.22410 290.88444 DYNA EXTERN> -1907.74108 -3711.46738 0.00000 -2527.05235 0.00000 DYNA PRESS> 0.00000 -1392.87198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 848800 1697.60000 -3806.52438 2026.67187 -5833.19624 297.03442 DYNA PROP> 20.98113 -3783.53314 2084.39086 22.99124 2089.30797 DYNA INTERN> 643.83456 1007.12147 0.00000 371.22410 290.88444 DYNA EXTERN> -1907.74108 -3711.46738 0.00000 -2527.05235 0.00000 DYNA PRESS> 0.00000 -1392.87198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848800 UPDECI: Nonbond update at step 848820 UPDECI: Nonbond update at step 848840 UPDECI: Nonbond update at step 848860 UPDECI: Nonbond update at step 848880 DYNA> 848900 1697.80000 -3806.92457 2059.08841 -5866.01298 301.78547 DYNA PROP> 20.53003 -3785.88987 2115.36186 21.03470 926.60575 DYNA INTERN> 624.77719 927.50310 0.00000 389.87188 308.47609 DYNA EXTERN> -1869.08519 -3726.35568 0.00000 -2521.20037 0.00000 DYNA PRESS> 0.00000 -617.73717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 848900 UPDECI: Nonbond update at step 848920 UPDECI: Nonbond update at step 848940 UPDECI: Nonbond update at step 848960 UPDECI: Nonbond update at step 848980 DYNA> 849000 1698.00000 -3805.06717 2015.57930 -5820.64647 295.40866 DYNA PROP> 21.38831 -3787.12387 2074.76850 17.94330 3246.98350 DYNA INTERN> 691.05313 957.60633 0.00000 377.12502 300.50818 DYNA EXTERN> -1880.54257 -3736.01704 0.00000 -2530.37953 0.00000 DYNA PRESS> 0.00000 -2164.65566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1698.00000 -3806.96716 2031.32607 -5838.29322 297.71655 AVER PROP> 21.20869 -3787.53745 2089.61886 19.42971 2077.40172 AVER INTERN> 666.22348 943.70757 0.00000 375.69337 300.64248 AVER EXTERN> -1861.85865 -3729.82085 0.00000 -2532.88063 0.00000 AVER PRESS> 0.00000 -1384.93448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1698.00000 1.21634 26.28309 26.83218 3.85212 FLUC PROP> 0.19836 0.74281 25.79966 1.04343 797.62545 FLUC INTERN> 17.62035 21.42776 0.00000 13.36292 11.29758 FLUC EXTERN> 18.42566 21.71117 0.00000 10.77046 0.00000 FLUC PRESS> 0.00000 531.75030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15026212E-03 1.15026212E-03 E AT STEP 0 : -3788.1132 -3788.1132 CORR. COEFFICIENT : 0.44701915 0.44701915 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 849000 1698.00000 -3805.06717 2015.57930 -5820.64647 295.40866 DYNA PROP> 21.38831 -3785.08690 2074.76850 19.98027 3246.98350 DYNA INTERN> 691.05313 957.60633 0.00000 377.12502 300.50818 DYNA EXTERN> -1880.54257 -3736.01704 0.00000 -2530.37953 0.00000 DYNA PRESS> 0.00000 -2164.65566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849000 UPDECI: Nonbond update at step 849020 UPDECI: Nonbond update at step 849040 UPDECI: Nonbond update at step 849060 UPDECI: Nonbond update at step 849080 DYNA> 849100 1698.20000 -3803.61995 1988.09914 -5791.71909 291.38110 DYNA PROP> 21.48219 -3787.24500 2048.49986 16.37495 927.46093 DYNA INTERN> 694.66173 981.81781 0.00000 360.91740 297.14476 DYNA EXTERN> -1880.11741 -3713.05249 0.00000 -2533.09088 0.00000 DYNA PRESS> 0.00000 -618.30729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849100 UPDECI: Nonbond update at step 849120 UPDECI: Nonbond update at step 849140 UPDECI: Nonbond update at step 849160 UPDECI: Nonbond update at step 849180 DYNA> 849200 1698.40000 -3806.73088 2031.15497 -5837.88586 297.69147 DYNA PROP> 21.10605 -3787.32937 2089.31176 19.40151 3251.51716 DYNA INTERN> 673.30865 940.38684 0.00000 357.45708 291.75300 DYNA EXTERN> -1847.74914 -3705.68616 0.00000 -2547.35613 0.00000 DYNA PRESS> 0.00000 -2167.67811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 849200 1698.40000 -3806.73088 2031.15497 -5837.88586 297.69147 DYNA PROP> 21.10605 -3786.19851 2089.31176 20.53238 3251.51716 DYNA INTERN> 673.30865 940.38684 0.00000 357.45708 291.75300 DYNA EXTERN> -1847.74914 -3705.68616 0.00000 -2547.35613 0.00000 DYNA PRESS> 0.00000 -2167.67811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849200 UPDECI: Nonbond update at step 849220 UPDECI: Nonbond update at step 849240 UPDECI: Nonbond update at step 849260 UPDECI: Nonbond update at step 849280 DYNA> 849300 1698.60000 -3806.19176 2016.01074 -5822.20250 295.47190 DYNA PROP> 21.33592 -3787.38666 2075.15355 18.80510 2093.19593 DYNA INTERN> 680.77516 952.35560 0.00000 357.51175 299.83791 DYNA EXTERN> -1859.93320 -3712.59066 0.00000 -2540.15906 0.00000 DYNA PRESS> 0.00000 -1395.46396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849300 UPDECI: Nonbond update at step 849320 UPDECI: Nonbond update at step 849340 UPDECI: Nonbond update at step 849360 UPDECI: Nonbond update at step 849380 DYNA> 849400 1698.80000 -3805.66527 2020.57860 -5826.24387 296.14137 DYNA PROP> 21.28349 -3786.85616 2079.77356 18.80911 2419.92626 DYNA INTERN> 664.31038 929.42066 0.00000 406.37800 299.68734 DYNA EXTERN> -1847.15919 -3757.23950 0.00000 -2521.64158 0.00000 DYNA PRESS> 0.00000 -1613.28418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 849400 1698.80000 -3805.66527 2020.57860 -5826.24387 296.14137 DYNA PROP> 21.28349 -3784.09209 2079.77356 21.57318 2419.92626 DYNA INTERN> 664.31038 929.42066 0.00000 406.37800 299.68734 DYNA EXTERN> -1847.15919 -3757.23950 0.00000 -2521.64158 0.00000 DYNA PRESS> 0.00000 -1613.28418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849400 UPDECI: Nonbond update at step 849420 UPDECI: Nonbond update at step 849440 UPDECI: Nonbond update at step 849460 UPDECI: Nonbond update at step 849480 DYNA> 849500 1699.00000 -3805.98039 2062.70940 -5868.68980 302.31618 DYNA PROP> 21.19447 -3786.26792 2120.50296 19.71247 1510.31699 DYNA INTERN> 685.55499 911.10615 0.00000 362.10844 313.21209 DYNA EXTERN> -1900.11427 -3721.66143 0.00000 -2518.89578 0.00000 DYNA PRESS> 0.00000 -1006.87800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849500 UPDECI: Nonbond update at step 849520 UPDECI: Nonbond update at step 849540 UPDECI: Nonbond update at step 849560 UPDECI: Nonbond update at step 849580 DYNA> 849600 1699.20000 -3804.30439 2062.77661 -5867.08100 302.32603 DYNA PROP> 21.47190 -3785.65578 2121.94006 18.64861 2389.83693 DYNA INTERN> 699.03238 911.64551 0.00000 374.97896 310.80949 DYNA EXTERN> -1895.17423 -3757.41495 0.00000 -2510.95816 0.00000 DYNA PRESS> 0.00000 -1593.22462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 849600 1699.20000 -3804.30439 2062.77661 -5867.08100 302.32603 DYNA PROP> 21.47190 -3784.66328 2121.94006 19.64111 2389.83693 DYNA INTERN> 699.03238 911.64551 0.00000 374.97896 310.80949 DYNA EXTERN> -1895.17423 -3757.41495 0.00000 -2510.95816 0.00000 DYNA PRESS> 0.00000 -1593.22462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849600 UPDECI: Nonbond update at step 849620 UPDECI: Nonbond update at step 849640 UPDECI: Nonbond update at step 849660 UPDECI: Nonbond update at step 849680 DYNA> 849700 1699.40000 -3803.68185 2026.34429 -5830.02614 296.98641 DYNA PROP> 21.43077 -3785.39448 2085.42819 18.28738 1151.17040 DYNA INTERN> 667.24467 946.72262 0.00000 373.27024 304.73981 DYNA EXTERN> -1870.44039 -3749.84841 0.00000 -2501.71469 0.00000 DYNA PRESS> 0.00000 -767.44694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849700 UPDECI: Nonbond update at step 849720 UPDECI: Nonbond update at step 849740 UPDECI: Nonbond update at step 849760 UPDECI: Nonbond update at step 849780 DYNA> 849800 1699.60000 -3803.92355 2023.10189 -5827.02544 296.51119 DYNA PROP> 21.29530 -3785.06853 2081.18009 18.85502 1230.44085 DYNA INTERN> 674.37642 940.43818 0.00000 370.98044 310.90360 DYNA EXTERN> -1872.64070 -3752.59630 0.00000 -2498.48709 0.00000 DYNA PRESS> 0.00000 -820.29390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 849800 1699.60000 -3803.92355 2023.10189 -5827.02544 296.51119 DYNA PROP> 21.29530 -3782.34260 2081.18009 21.58095 1230.44085 DYNA INTERN> 674.37642 940.43818 0.00000 370.98044 310.90360 DYNA EXTERN> -1872.64070 -3752.59630 0.00000 -2498.48709 0.00000 DYNA PRESS> 0.00000 -820.29390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849800 UPDECI: Nonbond update at step 849820 UPDECI: Nonbond update at step 849840 UPDECI: Nonbond update at step 849860 UPDECI: Nonbond update at step 849880 DYNA> 849900 1699.80000 -3805.45771 2073.60694 -5879.06465 303.91335 DYNA PROP> 20.66435 -3785.42563 2129.94659 20.03208 2069.85650 DYNA INTERN> 649.12186 940.25150 0.00000 375.36629 292.22754 DYNA EXTERN> -1856.04742 -3755.64964 0.00000 -2524.33478 0.00000 DYNA PRESS> 0.00000 -1379.90434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 849900 UPDECI: Nonbond update at step 849920 UPDECI: Nonbond update at step 849940 UPDECI: Nonbond update at step 849960 UPDECI: Nonbond update at step 849980 DYNA> 850000 1700.00000 -3805.26421 2022.08581 -5827.35002 296.36227 DYNA PROP> 20.78948 -3786.01021 2079.74647 19.25400 2309.25910 DYNA INTERN> 637.03861 991.35869 0.00000 386.73664 300.96281 DYNA EXTERN> -1873.05408 -3751.66235 0.00000 -2518.73034 0.00000 DYNA PRESS> 0.00000 -1539.50607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1700.00000 -3805.60851 2037.35900 -5842.96751 298.60075 AVER PROP> 21.18000 -3786.26567 2095.37884 19.34284 2074.58978 AVER INTERN> 670.59279 941.22051 0.00000 373.34052 305.82598 AVER EXTERN> -1869.73214 -3742.13781 0.00000 -2522.07736 0.00000 AVER PRESS> 0.00000 -1383.05985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1700.00000 1.31778 23.72701 24.25464 3.47749 FLUC PROP> 0.21437 0.80388 23.09241 1.09494 791.35111 FLUC INTERN> 17.82306 20.49848 0.00000 13.46400 12.17621 FLUC EXTERN> 16.75599 23.12127 0.00000 14.51932 0.00000 FLUC PRESS> 0.00000 527.56741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.26427202E-03 2.26427202E-03 E AT STEP 0 : -3787.3989 -3787.3989 CORR. COEFFICIENT : 0.81310573 0.81310573 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 850000 1700.00000 -3805.26421 2022.08581 -5827.35002 296.36227 DYNA PROP> 20.78948 -3778.84048 2079.74647 26.42373 2309.25910 DYNA INTERN> 637.03861 991.35869 0.00000 386.73664 300.96281 DYNA EXTERN> -1873.05408 -3751.66235 0.00000 -2518.73034 0.00000 DYNA PRESS> 0.00000 -1539.50607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850000 UPDECI: Nonbond update at step 850020 UPDECI: Nonbond update at step 850040 UPDECI: Nonbond update at step 850060 UPDECI: Nonbond update at step 850080 DYNA> 850100 1700.20000 -3809.09414 2079.24054 -5888.33467 304.73902 DYNA PROP> 20.74169 -3787.76887 2135.40309 21.32527 1554.43767 DYNA INTERN> 645.34380 902.09311 0.00000 389.95672 316.98558 DYNA EXTERN> -1852.95199 -3754.32707 0.00000 -2535.43482 0.00000 DYNA PRESS> 0.00000 -1036.29178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850100 UPDECI: Nonbond update at step 850120 UPDECI: Nonbond update at step 850140 UPDECI: Nonbond update at step 850160 UPDECI: Nonbond update at step 850180 DYNA> 850200 1700.40000 -3807.90394 2052.29372 -5860.19766 300.78963 DYNA PROP> 21.23288 -3788.11422 2110.13328 19.78972 3034.63959 DYNA INTERN> 693.03869 912.39201 0.00000 369.77665 316.53070 DYNA EXTERN> -1862.19729 -3751.19688 0.00000 -2538.54153 0.00000 DYNA PRESS> 0.00000 -2023.09306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 850200 1700.40000 -3807.90394 2052.29372 -5860.19766 300.78963 DYNA PROP> 21.23288 -3790.77333 2110.13328 17.13062 3034.63959 DYNA INTERN> 693.03869 912.39201 0.00000 369.77665 316.53070 DYNA EXTERN> -1862.19729 -3751.19688 0.00000 -2538.54153 0.00000 DYNA PRESS> 0.00000 -2023.09306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850200 UPDECI: Nonbond update at step 850220 UPDECI: Nonbond update at step 850240 UPDECI: Nonbond update at step 850260 UPDECI: Nonbond update at step 850280 DYNA> 850300 1700.60000 -3805.47348 2051.30202 -5856.77550 300.64428 DYNA PROP> 21.43732 -3787.13188 2110.41411 18.34160 2214.87201 DYNA INTERN> 685.73955 917.17808 0.00000 376.91876 295.70523 DYNA EXTERN> -1889.89886 -3705.04742 0.00000 -2537.37083 0.00000 DYNA PRESS> 0.00000 -1476.58134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850300 UPDECI: Nonbond update at step 850320 UPDECI: Nonbond update at step 850340 UPDECI: Nonbond update at step 850360 UPDECI: Nonbond update at step 850380 DYNA> 850400 1700.80000 -3807.36588 2051.67241 -5859.03829 300.69856 DYNA PROP> 21.03696 -3787.04815 2108.75448 20.31772 2200.80318 DYNA INTERN> 668.35993 928.28398 0.00000 373.12275 297.29037 DYNA EXTERN> -1862.97761 -3726.67943 0.00000 -2536.43828 0.00000 DYNA PRESS> 0.00000 -1467.20212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 850400 1700.80000 -3807.36588 2051.67241 -5859.03829 300.69856 DYNA PROP> 21.03696 -3788.35750 2108.75448 19.00837 2200.80318 DYNA INTERN> 668.35993 928.28398 0.00000 373.12275 297.29037 DYNA EXTERN> -1862.97761 -3726.67943 0.00000 -2536.43828 0.00000 DYNA PRESS> 0.00000 -1467.20212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850400 UPDECI: Nonbond update at step 850420 UPDECI: Nonbond update at step 850440 UPDECI: Nonbond update at step 850460 UPDECI: Nonbond update at step 850480 DYNA> 850500 1701.00000 -3805.71998 2018.96196 -5824.68194 295.90443 DYNA PROP> 21.14622 -3786.97405 2077.27815 18.74593 1698.79560 DYNA INTERN> 648.52244 970.81177 0.00000 364.54669 309.63091 DYNA EXTERN> -1875.51765 -3704.30019 0.00000 -2538.37592 0.00000 DYNA PRESS> 0.00000 -1132.53040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850500 UPDECI: Nonbond update at step 850520 UPDECI: Nonbond update at step 850540 UPDECI: Nonbond update at step 850560 UPDECI: Nonbond update at step 850580 DYNA> 850600 1701.20000 -3805.86491 2036.16026 -5842.02517 298.42506 DYNA PROP> 21.17092 -3787.41878 2095.02791 18.44614 1646.72079 DYNA INTERN> 668.15214 959.91099 0.00000 356.78607 297.78378 DYNA EXTERN> -1867.65841 -3721.82986 0.00000 -2535.16989 0.00000 DYNA PRESS> 0.00000 -1097.81386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 850600 1701.20000 -3805.86491 2036.16026 -5842.02517 298.42506 DYNA PROP> 21.17092 -3790.28470 2095.02791 15.58021 1646.72079 DYNA INTERN> 668.15214 959.91099 0.00000 356.78607 297.78378 DYNA EXTERN> -1867.65841 -3721.82986 0.00000 -2535.16989 0.00000 DYNA PRESS> 0.00000 -1097.81386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850600 UPDECI: Nonbond update at step 850620 UPDECI: Nonbond update at step 850640 UPDECI: Nonbond update at step 850660 UPDECI: Nonbond update at step 850680 DYNA> 850700 1701.40000 -3806.81802 2072.07608 -5878.89410 303.68898 DYNA PROP> 21.12345 -3786.91889 2129.72008 19.89913 2004.88045 DYNA INTERN> 675.13967 917.60955 0.00000 369.92692 291.47928 DYNA EXTERN> -1854.25086 -3745.81939 0.00000 -2532.97927 0.00000 DYNA PRESS> 0.00000 -1336.58697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850700 UPDECI: Nonbond update at step 850720 UPDECI: Nonbond update at step 850740 UPDECI: Nonbond update at step 850760 UPDECI: Nonbond update at step 850780 DYNA> 850800 1701.60000 -3805.66935 2008.71849 -5814.38784 294.40312 DYNA PROP> 21.38970 -3787.24327 2067.79406 18.42609 1529.60192 DYNA INTERN> 689.72668 959.09817 0.00000 363.42951 307.40559 DYNA EXTERN> -1847.16320 -3738.92477 0.00000 -2547.95982 0.00000 DYNA PRESS> 0.00000 -1019.73461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 850800 1701.60000 -3805.66935 2008.71849 -5814.38784 294.40312 DYNA PROP> 21.38970 -3781.73780 2067.79406 23.93155 1529.60192 DYNA INTERN> 689.72668 959.09817 0.00000 363.42951 307.40559 DYNA EXTERN> -1847.16320 -3738.92477 0.00000 -2547.95982 0.00000 DYNA PRESS> 0.00000 -1019.73461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850800 UPDECI: Nonbond update at step 850820 UPDECI: Nonbond update at step 850840 UPDECI: Nonbond update at step 850860 UPDECI: Nonbond update at step 850880 DYNA> 850900 1701.80000 -3806.89329 2041.59555 -5848.48884 299.22167 DYNA PROP> 21.29073 -3787.59260 2099.73763 19.30069 2415.52620 DYNA INTERN> 679.59831 929.69131 0.00000 396.87662 278.42269 DYNA EXTERN> -1864.75323 -3710.15653 0.00000 -2558.16802 0.00000 DYNA PRESS> 0.00000 -1610.35080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 850900 UPDECI: Nonbond update at step 850920 UPDECI: Nonbond update at step 850940 UPDECI: Nonbond update at step 850960 UPDECI: Nonbond update at step 850980 DYNA> 851000 1702.00000 -3808.45003 2028.01958 -5836.46961 297.23194 DYNA PROP> 20.94672 -3787.73594 2085.41277 20.71409 2790.43698 DYNA INTERN> 682.04301 941.19635 0.00000 373.57679 304.84592 DYNA EXTERN> -1827.06866 -3751.88858 0.00000 -2559.17442 0.00000 DYNA PRESS> 0.00000 -1860.29132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1702.00000 -3806.66591 2033.23081 -5839.89671 297.99571 AVER PROP> 21.16726 -3787.32753 2091.25648 19.33838 2092.74791 AVER INTERN> 667.29699 945.45128 0.00000 368.45286 305.24900 AVER EXTERN> -1856.84251 -3728.96807 0.00000 -2540.53626 0.00000 AVER PRESS> 0.00000 -1395.16527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1702.00000 1.14191 23.01560 23.69613 3.37323 FLUC PROP> 0.21112 0.42701 22.33580 1.14717 763.17187 FLUC INTERN> 17.66423 20.56829 0.00000 12.66177 13.07307 FLUC EXTERN> 21.01985 20.82153 0.00000 7.87026 0.00000 FLUC PRESS> 0.00000 508.78125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39956781E-04 1.39956781E-04 E AT STEP 0 : -3787.3976 -3787.3976 CORR. COEFFICIENT : 9.46153100E-02 9.46153100E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 851000 1702.00000 -3808.45003 2028.01958 -5836.46961 297.23194 DYNA PROP> 20.94672 -3796.09545 2085.41277 12.35458 2790.43698 DYNA INTERN> 682.04301 941.19635 0.00000 373.57679 304.84592 DYNA EXTERN> -1827.06866 -3751.88858 0.00000 -2559.17442 0.00000 DYNA PRESS> 0.00000 -1860.29132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851000 UPDECI: Nonbond update at step 851020 UPDECI: Nonbond update at step 851040 UPDECI: Nonbond update at step 851060 UPDECI: Nonbond update at step 851080 DYNA> 851100 1702.20000 -3807.81999 2038.24802 -5846.06801 298.73105 DYNA PROP> 21.36530 -3787.66668 2096.71213 20.15331 2640.01297 DYNA INTERN> 672.59124 963.41205 0.00000 349.87811 296.02220 DYNA EXTERN> -1834.44712 -3716.29124 0.00000 -2577.23325 0.00000 DYNA PRESS> 0.00000 -1760.00865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851100 UPDECI: Nonbond update at step 851120 UPDECI: Nonbond update at step 851140 UPDECI: Nonbond update at step 851160 UPDECI: Nonbond update at step 851180 DYNA> 851200 1702.40000 -3804.00283 1964.02285 -5768.02568 287.85241 DYNA PROP> 21.75892 -3787.12558 2025.92924 16.87725 1894.56856 DYNA INTERN> 684.92554 971.36851 0.00000 358.35772 309.24353 DYNA EXTERN> -1806.16072 -3738.19173 0.00000 -2547.56855 0.00000 DYNA PRESS> 0.00000 -1263.04570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 851200 1702.40000 -3804.00283 1964.02285 -5768.02568 287.85241 DYNA PROP> 21.75892 -3786.00328 2025.92924 17.99954 1894.56856 DYNA INTERN> 684.92554 971.36851 0.00000 358.35772 309.24353 DYNA EXTERN> -1806.16072 -3738.19173 0.00000 -2547.56855 0.00000 DYNA PRESS> 0.00000 -1263.04570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851200 UPDECI: Nonbond update at step 851220 UPDECI: Nonbond update at step 851240 UPDECI: Nonbond update at step 851260 UPDECI: Nonbond update at step 851280 DYNA> 851300 1702.60000 -3807.08129 2006.13962 -5813.22091 294.02516 DYNA PROP> 21.17117 -3786.10034 2063.82307 20.98094 2459.87157 DYNA INTERN> 699.03870 935.59766 0.00000 371.02366 292.47407 DYNA EXTERN> -1824.87451 -3734.56734 0.00000 -2551.91314 0.00000 DYNA PRESS> 0.00000 -1639.91438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851300 UPDECI: Nonbond update at step 851320 UPDECI: Nonbond update at step 851340 UPDECI: Nonbond update at step 851360 UPDECI: Nonbond update at step 851380 DYNA> 851400 1702.80000 -3807.80772 2066.24825 -5874.05597 302.83484 DYNA PROP> 21.34947 -3786.70985 2124.71162 21.09787 2710.89429 DYNA INTERN> 688.42160 919.69916 0.00000 363.24085 284.67147 DYNA EXTERN> -1851.75914 -3727.94544 0.00000 -2550.38446 0.00000 DYNA PRESS> 0.00000 -1807.26286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 851400 1702.80000 -3807.80772 2066.24825 -5874.05597 302.83484 DYNA PROP> 21.34947 -3793.68076 2124.71162 14.12695 2710.89429 DYNA INTERN> 688.42160 919.69916 0.00000 363.24085 284.67147 DYNA EXTERN> -1851.75914 -3727.94544 0.00000 -2550.38446 0.00000 DYNA PRESS> 0.00000 -1807.26286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851400 UPDECI: Nonbond update at step 851420 UPDECI: Nonbond update at step 851440 UPDECI: Nonbond update at step 851460 UPDECI: Nonbond update at step 851480 DYNA> 851500 1703.00000 -3806.50349 2028.46088 -5834.96437 297.29662 DYNA PROP> 21.15469 -3785.48899 2086.65521 21.01450 1966.55343 DYNA INTERN> 674.69634 953.37857 0.00000 350.24258 292.02235 DYNA EXTERN> -1828.23272 -3733.72655 0.00000 -2543.34495 0.00000 DYNA PRESS> 0.00000 -1311.03562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851500 UPDECI: Nonbond update at step 851520 UPDECI: Nonbond update at step 851540 UPDECI: Nonbond update at step 851560 UPDECI: Nonbond update at step 851580 DYNA> 851600 1703.20000 -3806.89071 2096.06394 -5902.95466 307.20471 DYNA PROP> 21.33612 -3784.95627 2153.61244 21.93444 1743.24004 DYNA INTERN> 655.90101 897.47737 0.00000 378.68314 300.23253 DYNA EXTERN> -1863.79150 -3743.34970 0.00000 -2528.10750 0.00000 DYNA PRESS> 0.00000 -1162.16003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 851600 1703.20000 -3806.89071 2096.06394 -5902.95466 307.20471 DYNA PROP> 21.33612 -3784.47848 2153.61244 22.41223 1743.24004 DYNA INTERN> 655.90101 897.47737 0.00000 378.68314 300.23253 DYNA EXTERN> -1863.79150 -3743.34970 0.00000 -2528.10750 0.00000 DYNA PRESS> 0.00000 -1162.16003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851600 UPDECI: Nonbond update at step 851620 UPDECI: Nonbond update at step 851640 UPDECI: Nonbond update at step 851660 UPDECI: Nonbond update at step 851680 DYNA> 851700 1703.40000 -3804.34127 2039.01018 -5843.35145 298.84275 DYNA PROP> 21.29142 -3783.52683 2097.38731 20.81444 1966.43342 DYNA INTERN> 684.85003 940.26089 0.00000 386.77489 309.15034 DYNA EXTERN> -1897.15251 -3753.32651 0.00000 -2513.90858 0.00000 DYNA PRESS> 0.00000 -1310.95562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851700 UPDECI: Nonbond update at step 851720 UPDECI: Nonbond update at step 851740 UPDECI: Nonbond update at step 851760 UPDECI: Nonbond update at step 851780 DYNA> 851800 1703.60000 -3801.93529 2011.73950 -5813.67478 294.84589 DYNA PROP> 21.73065 -3783.69386 2071.87617 18.24143 1576.00362 DYNA INTERN> 687.15458 972.87669 0.00000 352.61512 298.30386 DYNA EXTERN> -1862.45222 -3749.01935 0.00000 -2513.15346 0.00000 DYNA PRESS> 0.00000 -1050.66908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 851800 1703.60000 -3801.93529 2011.73950 -5813.67478 294.84589 DYNA PROP> 21.73065 -3778.56661 2071.87617 23.36868 1576.00362 DYNA INTERN> 687.15458 972.87669 0.00000 352.61512 298.30386 DYNA EXTERN> -1862.45222 -3749.01935 0.00000 -2513.15346 0.00000 DYNA PRESS> 0.00000 -1050.66908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851800 UPDECI: Nonbond update at step 851820 UPDECI: Nonbond update at step 851840 UPDECI: Nonbond update at step 851860 UPDECI: Nonbond update at step 851880 DYNA> 851900 1703.80000 -3803.30233 2027.74430 -5831.04663 297.19160 DYNA PROP> 21.48101 -3783.55618 2086.81241 19.74615 1956.31390 DYNA INTERN> 685.73093 962.27957 0.00000 365.66923 289.24822 DYNA EXTERN> -1901.07650 -3709.56194 0.00000 -2523.33614 0.00000 DYNA PRESS> 0.00000 -1304.20927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 851900 UPDECI: Nonbond update at step 851920 UPDECI: Nonbond update at step 851940 UPDECI: Nonbond update at step 851960 UPDECI: Nonbond update at step 851980 DYNA> 852000 1704.00000 -3805.82934 2075.94497 -5881.77432 304.25602 DYNA PROP> 20.99677 -3784.11716 2132.55657 21.71218 3236.86935 DYNA INTERN> 670.65208 923.69467 0.00000 346.83331 306.66639 DYNA EXTERN> -1857.39916 -3745.95541 0.00000 -2526.26620 0.00000 DYNA PRESS> 0.00000 -2157.91290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1704.00000 -3805.22545 2032.03066 -5837.25611 297.81982 AVER PROP> 21.39309 -3785.51462 2091.16118 19.71082 2115.34836 AVER INTERN> 680.30122 944.74258 0.00000 362.58058 300.60048 AVER EXTERN> -1855.15313 -3731.37052 0.00000 -2538.95732 0.00000 AVER PRESS> 0.00000 -1410.23224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1704.00000 1.86838 24.19420 24.79779 3.54597 FLUC PROP> 0.24528 1.44809 23.44529 1.34008 754.29416 FLUC INTERN> 19.19548 20.58493 0.00000 13.97923 12.36638 FLUC EXTERN> 23.31382 17.81855 0.00000 19.65966 0.00000 FLUC PRESS> 0.00000 502.86277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.69681216E-03 4.69681216E-03 E AT STEP 0 : -3787.8654 -3787.8654 CORR. COEFFICIENT : 0.93630309 0.93630309 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 852000 1704.00000 -3805.82934 2075.94497 -5881.77432 304.25602 DYNA PROP> 20.99677 -3789.94870 2132.55657 15.88065 3236.86935 DYNA INTERN> 670.65208 923.69467 0.00000 346.83331 306.66639 DYNA EXTERN> -1857.39916 -3745.95541 0.00000 -2526.26620 0.00000 DYNA PRESS> 0.00000 -2157.91290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852000 UPDECI: Nonbond update at step 852020 UPDECI: Nonbond update at step 852040 UPDECI: Nonbond update at step 852060 UPDECI: Nonbond update at step 852080 DYNA> 852100 1704.20000 -3804.74147 2063.43856 -5868.18003 302.42304 DYNA PROP> 21.14015 -3785.06642 2122.21269 19.67505 3397.20944 DYNA INTERN> 651.30811 920.03376 0.00000 370.96485 307.54599 DYNA EXTERN> -1860.94279 -3720.15975 0.00000 -2536.93019 0.00000 DYNA PRESS> 0.00000 -2264.80630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852100 UPDECI: Nonbond update at step 852120 UPDECI: Nonbond update at step 852140 UPDECI: Nonbond update at step 852160 UPDECI: Nonbond update at step 852180 DYNA> 852200 1704.40000 -3803.96460 1979.79211 -5783.75671 290.16360 DYNA PROP> 21.46181 -3785.68730 2039.68255 18.27730 2169.18319 DYNA INTERN> 686.11684 970.06640 0.00000 381.24659 308.30406 DYNA EXTERN> -1824.75840 -3764.97867 0.00000 -2539.75354 0.00000 DYNA PRESS> 0.00000 -1446.12213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 852200 1704.40000 -3803.96460 1979.79211 -5783.75671 290.16360 DYNA PROP> 21.46181 -3789.02138 2039.68255 14.94322 2169.18319 DYNA INTERN> 686.11684 970.06640 0.00000 381.24659 308.30406 DYNA EXTERN> -1824.75840 -3764.97867 0.00000 -2539.75354 0.00000 DYNA PRESS> 0.00000 -1446.12213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852200 UPDECI: Nonbond update at step 852220 UPDECI: Nonbond update at step 852240 UPDECI: Nonbond update at step 852260 UPDECI: Nonbond update at step 852280 DYNA> 852300 1704.60000 -3803.84808 2003.97966 -5807.82774 293.70859 DYNA PROP> 21.47623 -3784.91103 2063.68092 18.93705 1778.97907 DYNA INTERN> 702.94426 940.48289 0.00000 381.89025 322.65883 DYNA EXTERN> -1871.05726 -3757.16684 0.00000 -2527.57987 0.00000 DYNA PRESS> 0.00000 -1185.98605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852300 UPDECI: Nonbond update at step 852320 UPDECI: Nonbond update at step 852340 UPDECI: Nonbond update at step 852360 UPDECI: Nonbond update at step 852380 DYNA> 852400 1704.80000 -3801.72207 1989.35996 -5791.08203 291.56589 DYNA PROP> 21.77031 -3785.48479 2051.55900 16.23728 2364.28807 DYNA INTERN> 705.25264 1014.54543 0.00000 368.39305 291.41248 DYNA EXTERN> -1890.81402 -3757.61349 0.00000 -2522.25812 0.00000 DYNA PRESS> 0.00000 -1576.19205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 852400 1704.80000 -3801.72207 1989.35996 -5791.08203 291.56589 DYNA PROP> 21.77031 -3779.98206 2051.55900 21.74001 2364.28807 DYNA INTERN> 705.25264 1014.54543 0.00000 368.39305 291.41248 DYNA EXTERN> -1890.81402 -3757.61349 0.00000 -2522.25812 0.00000 DYNA PRESS> 0.00000 -1576.19205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852400 UPDECI: Nonbond update at step 852420 UPDECI: Nonbond update at step 852440 UPDECI: Nonbond update at step 852460 UPDECI: Nonbond update at step 852480 DYNA> 852500 1705.00000 -3806.22899 2063.00750 -5869.23649 302.35987 DYNA PROP> 21.04186 -3784.64351 2120.13126 21.58548 1574.88169 DYNA INTERN> 642.00432 952.79632 0.00000 360.29674 322.67425 DYNA EXTERN> -1894.10836 -3735.13057 0.00000 -2517.76919 0.00000 DYNA PRESS> 0.00000 -1049.92113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852500 UPDECI: Nonbond update at step 852520 UPDECI: Nonbond update at step 852540 UPDECI: Nonbond update at step 852560 UPDECI: Nonbond update at step 852580 DYNA> 852600 1705.20000 -3803.67184 2018.54512 -5822.21695 295.84334 DYNA PROP> 21.39121 -3784.06937 2077.78137 19.60247 1909.04401 DYNA INTERN> 673.26980 958.77383 0.00000 370.90349 337.37322 DYNA EXTERN> -1876.63018 -3769.76083 0.00000 -2516.14628 0.00000 DYNA PRESS> 0.00000 -1272.69601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 852600 1705.20000 -3803.67184 2018.54512 -5822.21695 295.84334 DYNA PROP> 21.39121 -3782.53420 2077.78137 21.13764 1909.04401 DYNA INTERN> 673.26980 958.77383 0.00000 370.90349 337.37322 DYNA EXTERN> -1876.63018 -3769.76083 0.00000 -2516.14628 0.00000 DYNA PRESS> 0.00000 -1272.69601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852600 UPDECI: Nonbond update at step 852620 UPDECI: Nonbond update at step 852640 UPDECI: Nonbond update at step 852660 UPDECI: Nonbond update at step 852680 DYNA> 852700 1705.40000 -3805.42903 2078.78446 -5884.21349 304.67218 DYNA PROP> 21.21623 -3783.93787 2136.27156 21.49115 2678.81960 DYNA INTERN> 674.20838 908.69351 0.00000 354.39378 319.98100 DYNA EXTERN> -1886.97404 -3724.76678 0.00000 -2529.74934 0.00000 DYNA PRESS> 0.00000 -1785.87973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852700 UPDECI: Nonbond update at step 852720 UPDECI: Nonbond update at step 852740 UPDECI: Nonbond update at step 852760 UPDECI: Nonbond update at step 852780 DYNA> 852800 1705.60000 -3804.70292 2041.73169 -5846.43461 299.24163 DYNA PROP> 21.33396 -3784.31531 2100.35689 20.38761 2933.56672 DYNA INTERN> 689.94010 961.07718 0.00000 346.90047 293.90872 DYNA EXTERN> -1899.82882 -3704.46666 0.00000 -2533.96559 0.00000 DYNA PRESS> 0.00000 -1955.71115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 852800 1705.60000 -3804.70292 2041.73169 -5846.43461 299.24163 DYNA PROP> 21.33396 -3785.94672 2100.35689 18.75619 2933.56672 DYNA INTERN> 689.94010 961.07718 0.00000 346.90047 293.90872 DYNA EXTERN> -1899.82882 -3704.46666 0.00000 -2533.96559 0.00000 DYNA PRESS> 0.00000 -1955.71115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852800 UPDECI: Nonbond update at step 852820 UPDECI: Nonbond update at step 852840 UPDECI: Nonbond update at step 852860 UPDECI: Nonbond update at step 852880 DYNA> 852900 1705.80000 -3803.77559 2029.75920 -5833.53479 297.48691 DYNA PROP> 21.29998 -3784.59676 2089.10974 19.17883 2129.47475 DYNA INTERN> 684.56300 945.55277 0.00000 374.49426 269.46589 DYNA EXTERN> -1886.07307 -3694.73497 0.00000 -2526.80267 0.00000 DYNA PRESS> 0.00000 -1419.64983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 852900 UPDECI: Nonbond update at step 852920 UPDECI: Nonbond update at step 852940 UPDECI: Nonbond update at step 852960 UPDECI: Nonbond update at step 852980 DYNA> 853000 1706.00000 -3803.27521 2009.97058 -5813.24578 294.58663 DYNA PROP> 21.40632 -3784.53159 2069.34568 18.74362 955.44206 DYNA INTERN> 662.92316 952.20392 0.00000 369.50230 320.35930 DYNA EXTERN> -1853.54458 -3740.97968 0.00000 -2523.71020 0.00000 DYNA PRESS> 0.00000 -636.96137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1706.00000 -3804.26948 2039.99641 -5844.26589 298.98730 AVER PROP> 21.37384 -3784.61540 2098.95925 19.65407 2118.75566 AVER INTERN> 681.19706 937.89430 0.00000 369.76702 306.32989 AVER EXTERN> -1871.12012 -3741.37242 0.00000 -2526.96163 0.00000 AVER PRESS> 0.00000 -1412.50377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1706.00000 1.04163 24.54673 25.11852 3.59763 FLUC PROP> 0.19767 0.46406 23.97359 1.03889 758.35545 FLUC INTERN> 18.11166 21.79639 0.00000 11.68673 12.02801 FLUC EXTERN> 20.97066 22.79343 0.00000 9.77234 0.00000 FLUC PRESS> 0.00000 505.57030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.98312569E-04 7.98312569E-04 E AT STEP 0 : -3785.0150 -3785.0150 CORR. COEFFICIENT : 0.49660673 0.49660673 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 853000 1706.00000 -3803.27521 2009.97058 -5813.24578 294.58663 DYNA PROP> 21.40632 -3781.77040 2069.34568 21.50480 955.44206 DYNA INTERN> 662.92316 952.20392 0.00000 369.50230 320.35930 DYNA EXTERN> -1853.54458 -3740.97968 0.00000 -2523.71020 0.00000 DYNA PRESS> 0.00000 -636.96137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853000 UPDECI: Nonbond update at step 853020 UPDECI: Nonbond update at step 853040 UPDECI: Nonbond update at step 853060 UPDECI: Nonbond update at step 853080 DYNA> 853100 1706.20000 -3804.61915 2062.65960 -5867.27874 302.30888 DYNA PROP> 21.30933 -3783.98294 2120.46113 20.63621 3590.34832 DYNA INTERN> 706.72698 894.59925 0.00000 373.83117 299.37487 DYNA EXTERN> -1915.51240 -3694.71966 0.00000 -2531.57896 0.00000 DYNA PRESS> 0.00000 -2393.56555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853100 UPDECI: Nonbond update at step 853120 UPDECI: Nonbond update at step 853140 UPDECI: Nonbond update at step 853160 UPDECI: Nonbond update at step 853180 DYNA> 853200 1706.40000 -3804.50406 2045.17943 -5849.68349 299.74694 DYNA PROP> 21.08963 -3783.35564 2102.27946 21.14842 1679.30035 DYNA INTERN> 650.53994 965.89066 0.00000 340.70382 320.82322 DYNA EXTERN> -1857.07769 -3747.14093 0.00000 -2523.42250 0.00000 DYNA PRESS> 0.00000 -1119.53357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 853200 1706.40000 -3804.50406 2045.17943 -5849.68349 299.74694 DYNA PROP> 21.08963 -3784.01081 2102.27946 20.49325 1679.30035 DYNA INTERN> 650.53994 965.89066 0.00000 340.70382 320.82322 DYNA EXTERN> -1857.07769 -3747.14093 0.00000 -2523.42250 0.00000 DYNA PRESS> 0.00000 -1119.53357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853200 UPDECI: Nonbond update at step 853220 UPDECI: Nonbond update at step 853240 UPDECI: Nonbond update at step 853260 UPDECI: Nonbond update at step 853280 DYNA> 853300 1706.60000 -3802.05381 2024.50059 -5826.55440 296.71619 DYNA PROP> 21.33066 -3783.60928 2084.07820 18.44453 2227.43744 DYNA INTERN> 678.89084 957.26450 0.00000 377.47312 305.43376 DYNA EXTERN> -1900.99518 -3708.11439 0.00000 -2536.50706 0.00000 DYNA PRESS> 0.00000 -1484.95829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853300 UPDECI: Nonbond update at step 853320 UPDECI: Nonbond update at step 853340 UPDECI: Nonbond update at step 853360 UPDECI: Nonbond update at step 853380 DYNA> 853400 1706.80000 -3803.17876 2032.33150 -5835.51025 297.86391 DYNA PROP> 21.38836 -3784.24640 2091.58797 18.93236 4303.85008 DYNA INTERN> 689.04494 983.38398 0.00000 364.58773 288.12550 DYNA EXTERN> -1872.46866 -3741.21245 0.00000 -2546.97130 0.00000 DYNA PRESS> 0.00000 -2869.23339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 853400 1706.80000 -3803.17876 2032.33150 -5835.51025 297.86391 DYNA PROP> 21.38836 -3777.60459 2091.58797 25.57417 4303.85008 DYNA INTERN> 689.04494 983.38398 0.00000 364.58773 288.12550 DYNA EXTERN> -1872.46866 -3741.21245 0.00000 -2546.97130 0.00000 DYNA PRESS> 0.00000 -2869.23339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853400 UPDECI: Nonbond update at step 853420 UPDECI: Nonbond update at step 853440 UPDECI: Nonbond update at step 853460 UPDECI: Nonbond update at step 853480 DYNA> 853500 1707.00000 -3804.30613 2004.96703 -5809.27316 293.85330 DYNA PROP> 21.29635 -3785.28450 2064.07921 19.02164 2414.80609 DYNA INTERN> 665.73908 962.50354 0.00000 381.02322 306.26129 DYNA EXTERN> -1825.20113 -3744.96615 0.00000 -2554.63301 0.00000 DYNA PRESS> 0.00000 -1609.87073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853500 UPDECI: Nonbond update at step 853520 UPDECI: Nonbond update at step 853540 UPDECI: Nonbond update at step 853560 UPDECI: Nonbond update at step 853580 DYNA> 853600 1707.20000 -3805.05755 2016.61756 -5821.67511 295.56083 DYNA PROP> 21.34451 -3785.28479 2075.86567 19.77277 3034.87332 DYNA INTERN> 698.13407 992.83117 0.00000 344.40480 281.38631 DYNA EXTERN> -1857.52778 -3727.96034 0.00000 -2552.94334 0.00000 DYNA PRESS> 0.00000 -2023.24888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 853600 1707.20000 -3805.05755 2016.61756 -5821.67511 295.56083 DYNA PROP> 21.34451 -3787.86189 2075.86567 17.19567 3034.87332 DYNA INTERN> 698.13407 992.83117 0.00000 344.40480 281.38631 DYNA EXTERN> -1857.52778 -3727.96034 0.00000 -2552.94334 0.00000 DYNA PRESS> 0.00000 -2023.24888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853600 UPDECI: Nonbond update at step 853620 UPDECI: Nonbond update at step 853640 UPDECI: Nonbond update at step 853660 UPDECI: Nonbond update at step 853680 DYNA> 853700 1707.40000 -3805.02702 2049.36497 -5854.39199 300.36038 DYNA PROP> 21.29757 -3784.78339 2107.83662 20.24363 1045.07591 DYNA INTERN> 647.76958 946.53874 0.00000 348.22109 304.55213 DYNA EXTERN> -1818.41216 -3742.86025 0.00000 -2540.20112 0.00000 DYNA PRESS> 0.00000 -696.71728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853700 UPDECI: Nonbond update at step 853720 UPDECI: Nonbond update at step 853740 UPDECI: Nonbond update at step 853760 UPDECI: Nonbond update at step 853780 DYNA> 853800 1707.60000 -3806.89420 2074.77670 -5881.67090 304.08479 DYNA PROP> 20.96305 -3784.83825 2131.69907 22.05595 2062.35919 DYNA INTERN> 636.80620 953.51092 0.00000 349.15149 316.01203 DYNA EXTERN> -1867.88837 -3721.30650 0.00000 -2547.95668 0.00000 DYNA PRESS> 0.00000 -1374.90613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 853800 1707.60000 -3806.89420 2074.77670 -5881.67090 304.08479 DYNA PROP> 20.96305 -3786.56975 2131.69907 20.32444 2062.35919 DYNA INTERN> 636.80620 953.51092 0.00000 349.15149 316.01203 DYNA EXTERN> -1867.88837 -3721.30650 0.00000 -2547.95668 0.00000 DYNA PRESS> 0.00000 -1374.90613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853800 UPDECI: Nonbond update at step 853820 UPDECI: Nonbond update at step 853840 UPDECI: Nonbond update at step 853860 UPDECI: Nonbond update at step 853880 DYNA> 853900 1707.80000 -3802.89855 2005.85717 -5808.75572 293.98376 DYNA PROP> 21.72639 -3785.48205 2066.57031 17.41650 1965.42977 DYNA INTERN> 701.46540 946.52273 0.00000 357.68698 304.37377 DYNA EXTERN> -1850.47156 -3719.22993 0.00000 -2549.10311 0.00000 DYNA PRESS> 0.00000 -1310.28651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 853900 UPDECI: Nonbond update at step 853920 UPDECI: Nonbond update at step 853940 UPDECI: Nonbond update at step 853960 UPDECI: Nonbond update at step 853980 DYNA> 854000 1708.00000 -3803.10478 1999.15687 -5802.26165 293.00175 DYNA PROP> 21.56226 -3784.53772 2059.14206 18.56706 3814.30028 DYNA INTERN> 726.93112 985.70055 0.00000 363.14439 304.16521 DYNA EXTERN> -1902.13048 -3726.91278 0.00000 -2553.15965 0.00000 DYNA PRESS> 0.00000 -2542.86685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1708.00000 -3804.06740 2037.84318 -5841.91058 298.67172 AVER PROP> 21.32782 -3784.45036 2096.68840 19.61704 2138.11332 AVER INTERN> 674.93937 945.93984 0.00000 360.92658 304.08599 AVER EXTERN> -1857.33915 -3729.63037 0.00000 -2540.83285 0.00000 AVER PRESS> 0.00000 -1425.40888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1708.00000 1.21139 21.88768 22.53070 3.20792 FLUC PROP> 0.19741 0.64007 21.28448 1.10276 737.69332 FLUC INTERN> 17.50215 23.22904 0.00000 13.53525 12.34230 FLUC EXTERN> 25.77722 17.52590 0.00000 11.56480 0.00000 FLUC PRESS> 0.00000 491.79554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.51286443E-03 -1.51286443E-03 E AT STEP 0 : -3783.6932 -3783.6932 CORR. COEFFICIENT : -0.68231156 -0.68231156 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 854000 1708.00000 -3803.10478 1999.15687 -5802.26165 293.00175 DYNA PROP> 21.56226 -3774.72070 2059.14206 28.38408 3814.30028 DYNA INTERN> 726.93112 985.70055 0.00000 363.14439 304.16521 DYNA EXTERN> -1902.13048 -3726.91278 0.00000 -2553.15965 0.00000 DYNA PRESS> 0.00000 -2542.86685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854000 UPDECI: Nonbond update at step 854020 UPDECI: Nonbond update at step 854040 UPDECI: Nonbond update at step 854060 UPDECI: Nonbond update at step 854080 DYNA> 854100 1708.20000 -3804.21231 2072.27705 -5876.48936 303.71844 DYNA PROP> 21.03250 -3784.09059 2130.23476 20.12171 1150.13765 DYNA INTERN> 660.84559 925.39675 0.00000 383.50018 290.06075 DYNA EXTERN> -1848.21226 -3755.24510 0.00000 -2532.83526 0.00000 DYNA PRESS> 0.00000 -766.75843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854100 UPDECI: Nonbond update at step 854120 UPDECI: Nonbond update at step 854140 UPDECI: Nonbond update at step 854160 UPDECI: Nonbond update at step 854180 DYNA> 854200 1708.40000 -3801.75008 2038.28772 -5840.03780 298.73687 DYNA PROP> 21.46702 -3783.36032 2097.80787 18.38977 2691.32163 DYNA INTERN> 692.43023 949.41744 0.00000 360.17103 304.13194 DYNA EXTERN> -1850.09800 -3764.77616 0.00000 -2531.31428 0.00000 DYNA PRESS> 0.00000 -1794.21442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 854200 1708.40000 -3801.75008 2038.28772 -5840.03780 298.73687 DYNA PROP> 21.46702 -3778.49797 2097.80787 23.25211 2691.32163 DYNA INTERN> 692.43023 949.41744 0.00000 360.17103 304.13194 DYNA EXTERN> -1850.09800 -3764.77616 0.00000 -2531.31428 0.00000 DYNA PRESS> 0.00000 -1794.21442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854200 UPDECI: Nonbond update at step 854220 UPDECI: Nonbond update at step 854240 UPDECI: Nonbond update at step 854260 UPDECI: Nonbond update at step 854280 DYNA> 854300 1708.60000 -3803.06297 2023.28098 -5826.34395 296.53744 DYNA PROP> 21.49867 -3783.78483 2081.94591 19.27814 1352.04349 DYNA INTERN> 686.42877 928.08486 0.00000 364.38421 301.47304 DYNA EXTERN> -1829.87303 -3734.27030 0.00000 -2542.57151 0.00000 DYNA PRESS> 0.00000 -901.36233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854300 UPDECI: Nonbond update at step 854320 UPDECI: Nonbond update at step 854340 UPDECI: Nonbond update at step 854360 UPDECI: Nonbond update at step 854380 DYNA> 854400 1708.80000 -3802.95150 2026.37677 -5829.32828 296.99117 DYNA PROP> 21.52616 -3784.86850 2086.36298 18.08300 1198.09147 DYNA INTERN> 659.91963 936.47199 0.00000 360.94502 296.63577 DYNA EXTERN> -1809.96451 -3744.76195 0.00000 -2528.57422 0.00000 DYNA PRESS> 0.00000 -798.72765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 854400 1708.80000 -3802.95150 2026.37677 -5829.32828 296.99117 DYNA PROP> 21.52616 -3789.33383 2086.36298 13.61767 1198.09147 DYNA INTERN> 659.91963 936.47199 0.00000 360.94502 296.63577 DYNA EXTERN> -1809.96451 -3744.76195 0.00000 -2528.57422 0.00000 DYNA PRESS> 0.00000 -798.72765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854400 UPDECI: Nonbond update at step 854420 UPDECI: Nonbond update at step 854440 UPDECI: Nonbond update at step 854460 UPDECI: Nonbond update at step 854480 DYNA> 854500 1709.00000 -3804.92291 2029.39785 -5834.32076 297.43395 DYNA PROP> 21.11419 -3785.04890 2087.51627 19.87401 990.05596 DYNA INTERN> 643.84157 945.76301 0.00000 358.35443 311.95102 DYNA EXTERN> -1795.96858 -3756.46487 0.00000 -2541.79734 0.00000 DYNA PRESS> 0.00000 -660.03731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854500 UPDECI: Nonbond update at step 854520 UPDECI: Nonbond update at step 854540 UPDECI: Nonbond update at step 854560 UPDECI: Nonbond update at step 854580 DYNA> 854600 1709.20000 -3803.72741 2039.98714 -5843.71456 298.98594 DYNA PROP> 21.35096 -3784.94657 2099.33486 18.78084 1208.44515 DYNA INTERN> 649.38189 982.61205 0.00000 357.84223 295.67111 DYNA EXTERN> -1857.79442 -3721.41751 0.00000 -2550.00990 0.00000 DYNA PRESS> 0.00000 -805.63010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 854600 1709.20000 -3803.72741 2039.98714 -5843.71456 298.98594 DYNA PROP> 21.35096 -3780.03614 2099.33486 23.69128 1208.44515 DYNA INTERN> 649.38189 982.61205 0.00000 357.84223 295.67111 DYNA EXTERN> -1857.79442 -3721.41751 0.00000 -2550.00990 0.00000 DYNA PRESS> 0.00000 -805.63010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854600 UPDECI: Nonbond update at step 854620 UPDECI: Nonbond update at step 854640 UPDECI: Nonbond update at step 854660 UPDECI: Nonbond update at step 854680 DYNA> 854700 1709.40000 -3803.85411 1972.42868 -5776.28279 289.08439 DYNA PROP> 21.45006 -3785.50687 2031.94070 18.34724 2221.76317 DYNA INTERN> 692.43776 975.18072 0.00000 361.41072 319.21748 DYNA EXTERN> -1852.67426 -3711.30778 0.00000 -2560.54744 0.00000 DYNA PRESS> 0.00000 -1481.17545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854700 UPDECI: Nonbond update at step 854720 UPDECI: Nonbond update at step 854740 UPDECI: Nonbond update at step 854760 UPDECI: Nonbond update at step 854780 DYNA> 854800 1709.60000 -3805.24771 2035.11362 -5840.36133 298.27166 DYNA PROP> 21.26339 -3785.49504 2093.87454 19.75267 2859.89513 DYNA INTERN> 689.55263 990.11328 0.00000 337.32220 288.05733 DYNA EXTERN> -1854.65231 -3718.19751 0.00000 -2572.55696 0.00000 DYNA PRESS> 0.00000 -1906.59675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 854800 1709.60000 -3805.24771 2035.11362 -5840.36133 298.27166 DYNA PROP> 21.26339 -3779.46928 2093.87454 25.77843 2859.89513 DYNA INTERN> 689.55263 990.11328 0.00000 337.32220 288.05733 DYNA EXTERN> -1854.65231 -3718.19751 0.00000 -2572.55696 0.00000 DYNA PRESS> 0.00000 -1906.59675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854800 UPDECI: Nonbond update at step 854820 UPDECI: Nonbond update at step 854840 UPDECI: Nonbond update at step 854860 UPDECI: Nonbond update at step 854880 DYNA> 854900 1709.80000 -3806.92614 2034.51452 -5841.44066 298.18386 DYNA PROP> 20.91803 -3784.66629 2090.95238 22.25986 2112.70536 DYNA INTERN> 651.14417 936.35189 0.00000 364.01424 300.34672 DYNA EXTERN> -1826.39798 -3717.84683 0.00000 -2549.05288 0.00000 DYNA PRESS> 0.00000 -1408.47024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 854900 UPDECI: Nonbond update at step 854920 UPDECI: Nonbond update at step 854940 UPDECI: Nonbond update at step 854960 UPDECI: Nonbond update at step 854980 DYNA> 855000 1710.00000 -3806.15049 2026.25957 -5832.41006 296.97399 DYNA PROP> 21.13962 -3784.80204 2083.63059 21.34845 709.75757 DYNA INTERN> 663.54563 924.91040 0.00000 370.55987 306.42567 DYNA EXTERN> -1796.83180 -3753.48656 0.00000 -2547.53327 0.00000 DYNA PRESS> 0.00000 -473.17171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1710.00000 -3804.15081 2035.74598 -5839.89679 298.36434 AVER PROP> 21.32247 -3784.59955 2094.39971 19.55126 2051.21977 AVER INTERN> 674.12100 949.03062 0.00000 365.55200 299.34358 AVER EXTERN> -1840.97778 -3741.05056 0.00000 -2545.91566 0.00000 AVER PRESS> 0.00000 -1367.47985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1710.00000 1.39612 25.12434 25.85740 3.68229 FLUC PROP> 0.24533 0.67578 24.37533 1.33383 769.62673 FLUC INTERN> 19.13810 22.99172 0.00000 12.10640 11.91135 FLUC EXTERN> 17.06719 18.56407 0.00000 11.24181 0.00000 FLUC PRESS> 0.00000 513.08448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.69198657E-03 -1.69198657E-03 E AT STEP 0 : -3783.7527 -3783.7527 CORR. COEFFICIENT : -0.72276690 -0.72276690 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 855000 1710.00000 -3806.15049 2026.25957 -5832.41006 296.97399 DYNA PROP> 21.13962 -3784.23956 2083.63059 21.91093 709.75757 DYNA INTERN> 663.54563 924.91040 0.00000 370.55987 306.42567 DYNA EXTERN> -1796.83180 -3753.48656 0.00000 -2547.53327 0.00000 DYNA PRESS> 0.00000 -473.17171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855000 UPDECI: Nonbond update at step 855020 UPDECI: Nonbond update at step 855040 UPDECI: Nonbond update at step 855060 UPDECI: Nonbond update at step 855080 DYNA> 855100 1710.20000 -3804.35645 2022.90674 -5827.26320 296.48259 DYNA PROP> 21.20968 -3784.48583 2081.69726 19.87062 2663.08580 DYNA INTERN> 660.14154 960.14935 0.00000 373.75790 300.56469 DYNA EXTERN> -1848.70402 -3714.68792 0.00000 -2558.48473 0.00000 DYNA PRESS> 0.00000 -1775.39053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855100 UPDECI: Nonbond update at step 855120 UPDECI: Nonbond update at step 855140 UPDECI: Nonbond update at step 855160 UPDECI: Nonbond update at step 855180 DYNA> 855200 1710.40000 -3804.91424 2034.13169 -5839.04593 298.12775 DYNA PROP> 21.56858 -3785.45985 2093.46572 19.45438 3032.11131 DYNA INTERN> 659.91721 953.91321 0.00000 369.10382 299.00518 DYNA EXTERN> -1841.99079 -3721.08363 0.00000 -2557.91093 0.00000 DYNA PRESS> 0.00000 -2021.40754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 855200 1710.40000 -3804.91424 2034.13169 -5839.04593 298.12775 DYNA PROP> 21.56858 -3788.14469 2093.46572 16.76954 3032.11131 DYNA INTERN> 659.91721 953.91321 0.00000 369.10382 299.00518 DYNA EXTERN> -1841.99079 -3721.08363 0.00000 -2557.91093 0.00000 DYNA PRESS> 0.00000 -2021.40754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855200 UPDECI: Nonbond update at step 855220 UPDECI: Nonbond update at step 855240 UPDECI: Nonbond update at step 855260 UPDECI: Nonbond update at step 855280 DYNA> 855300 1710.60000 -3805.39714 2050.71629 -5856.11344 300.55843 DYNA PROP> 21.31801 -3785.71643 2109.91289 19.68071 1946.53457 DYNA INTERN> 667.03264 942.54913 0.00000 367.98235 296.06421 DYNA EXTERN> -1832.38512 -3746.03667 0.00000 -2551.31998 0.00000 DYNA PRESS> 0.00000 -1297.68971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855300 UPDECI: Nonbond update at step 855320 UPDECI: Nonbond update at step 855340 UPDECI: Nonbond update at step 855360 UPDECI: Nonbond update at step 855380 DYNA> 855400 1710.80000 -3803.56725 2006.52451 -5810.09177 294.08157 DYNA PROP> 21.34432 -3785.73866 2067.42741 17.82860 618.60902 DYNA INTERN> 629.39757 1002.67724 0.00000 365.37285 322.74219 DYNA EXTERN> -1859.27466 -3717.89068 0.00000 -2553.11628 0.00000 DYNA PRESS> 0.00000 -412.40601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 855400 1710.80000 -3803.56725 2006.52451 -5810.09177 294.08157 DYNA PROP> 21.34432 -3790.66709 2067.42741 12.90016 618.60902 DYNA INTERN> 629.39757 1002.67724 0.00000 365.37285 322.74219 DYNA EXTERN> -1859.27466 -3717.89068 0.00000 -2553.11628 0.00000 DYNA PRESS> 0.00000 -412.40601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855400 UPDECI: Nonbond update at step 855420 UPDECI: Nonbond update at step 855440 UPDECI: Nonbond update at step 855460 UPDECI: Nonbond update at step 855480 DYNA> 855500 1711.00000 -3804.14172 2044.01290 -5848.15462 299.57597 DYNA PROP> 21.43138 -3784.75926 2103.44447 19.38246 2643.87510 DYNA INTERN> 679.49814 931.55199 0.00000 373.01011 287.70463 DYNA EXTERN> -1858.69624 -3701.48785 0.00000 -2559.73539 0.00000 DYNA PRESS> 0.00000 -1762.58340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855500 UPDECI: Nonbond update at step 855520 UPDECI: Nonbond update at step 855540 UPDECI: Nonbond update at step 855560 UPDECI: Nonbond update at step 855580 DYNA> 855600 1711.20000 -3805.96810 2076.05908 -5882.02718 304.27274 DYNA PROP> 21.01481 -3784.65427 2133.19751 21.31382 2052.79348 DYNA INTERN> 655.08127 967.87986 0.00000 356.73706 271.25871 DYNA EXTERN> -1840.31709 -3732.37443 0.00000 -2560.29256 0.00000 DYNA PRESS> 0.00000 -1368.52899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 855600 1711.20000 -3805.96810 2076.05908 -5882.02718 304.27274 DYNA PROP> 21.01481 -3788.77297 2133.19751 17.19513 2052.79348 DYNA INTERN> 655.08127 967.87986 0.00000 356.73706 271.25871 DYNA EXTERN> -1840.31709 -3732.37443 0.00000 -2560.29256 0.00000 DYNA PRESS> 0.00000 -1368.52899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855600 UPDECI: Nonbond update at step 855620 UPDECI: Nonbond update at step 855640 UPDECI: Nonbond update at step 855660 UPDECI: Nonbond update at step 855680 DYNA> 855700 1711.40000 -3804.39727 2037.38694 -5841.78422 298.60485 DYNA PROP> 21.21719 -3784.25696 2095.81337 20.14032 654.99330 DYNA INTERN> 648.81612 922.47570 0.00000 366.95499 315.92827 DYNA EXTERN> -1825.13815 -3728.40578 0.00000 -2542.41536 0.00000 DYNA PRESS> 0.00000 -436.66220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855700 UPDECI: Nonbond update at step 855720 UPDECI: Nonbond update at step 855740 UPDECI: Nonbond update at step 855760 UPDECI: Nonbond update at step 855780 DYNA> 855800 1711.60000 -3805.58450 2062.42866 -5868.01317 302.27503 DYNA PROP> 21.19108 -3784.27297 2120.27616 21.31154 2566.16226 DYNA INTERN> 681.81093 917.68481 0.00000 372.56673 285.13284 DYNA EXTERN> -1821.99205 -3749.96051 0.00000 -2553.25592 0.00000 DYNA PRESS> 0.00000 -1710.77484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 855800 1711.60000 -3805.58450 2062.42866 -5868.01317 302.27503 DYNA PROP> 21.19108 -3793.95519 2120.27616 11.62931 2566.16226 DYNA INTERN> 681.81093 917.68481 0.00000 372.56673 285.13284 DYNA EXTERN> -1821.99205 -3749.96051 0.00000 -2553.25592 0.00000 DYNA PRESS> 0.00000 -1710.77484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855800 UPDECI: Nonbond update at step 855820 UPDECI: Nonbond update at step 855840 UPDECI: Nonbond update at step 855860 UPDECI: Nonbond update at step 855880 DYNA> 855900 1711.80000 -3804.32805 2018.72550 -5823.05355 295.86978 DYNA PROP> 21.53483 -3784.84640 2078.81838 19.48164 2544.82921 DYNA INTERN> 673.82804 957.28398 0.00000 383.53925 318.45118 DYNA EXTERN> -1854.92326 -3733.40951 0.00000 -2567.82323 0.00000 DYNA PRESS> 0.00000 -1696.55281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 855900 UPDECI: Nonbond update at step 855920 UPDECI: Nonbond update at step 855940 UPDECI: Nonbond update at step 855960 UPDECI: Nonbond update at step 855980 DYNA> 856000 1712.00000 -3805.50733 2043.89728 -5849.40461 299.55902 DYNA PROP> 21.10430 -3783.83453 2101.91698 21.67280 1875.77666 DYNA INTERN> 676.01362 923.64428 0.00000 365.54665 289.44394 DYNA EXTERN> -1806.74395 -3730.45888 0.00000 -2566.85027 0.00000 DYNA PRESS> 0.00000 -1250.51778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1712.00000 -3804.54796 2031.21440 -5835.76236 297.70018 AVER PROP> 21.33405 -3784.82163 2090.38909 19.72633 2078.40865 AVER INTERN> 670.51175 949.84101 0.00000 366.43705 294.58024 AVER EXTERN> -1836.99687 -3723.44089 0.00000 -2556.69466 0.00000 AVER PRESS> 0.00000 -1385.60577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1712.00000 1.28192 24.03856 24.80378 3.52315 FLUC PROP> 0.23302 0.58865 23.32120 1.26334 810.72939 FLUC INTERN> 18.45230 21.68425 0.00000 13.31024 12.63967 FLUC EXTERN> 18.00124 20.04889 0.00000 7.30980 0.00000 FLUC PRESS> 0.00000 540.48626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.64608061E-04 9.64608061E-04 E AT STEP 0 : -3785.3044 -3785.3044 CORR. COEFFICIENT : 0.47304693 0.47304693 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 856000 1712.00000 -3805.50733 2043.89728 -5849.40461 299.55902 DYNA PROP> 21.10430 -3777.77970 2101.91698 27.72763 1875.77666 DYNA INTERN> 676.01362 923.64428 0.00000 365.54665 289.44394 DYNA EXTERN> -1806.74395 -3730.45888 0.00000 -2566.85027 0.00000 DYNA PRESS> 0.00000 -1250.51778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856000 UPDECI: Nonbond update at step 856020 UPDECI: Nonbond update at step 856040 UPDECI: Nonbond update at step 856060 UPDECI: Nonbond update at step 856080 DYNA> 856100 1712.20000 -3803.68613 2051.55896 -5855.24509 300.68194 DYNA PROP> 21.47524 -3784.41758 2111.40550 19.26856 2489.97957 DYNA INTERN> 680.34711 921.77773 0.00000 362.57502 277.17386 DYNA EXTERN> -1836.49815 -3688.84773 0.00000 -2571.77293 0.00000 DYNA PRESS> 0.00000 -1659.98638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856100 UPDECI: Nonbond update at step 856120 UPDECI: Nonbond update at step 856140 UPDECI: Nonbond update at step 856160 UPDECI: Nonbond update at step 856180 DYNA> 856200 1712.40000 -3803.37460 1995.62829 -5799.00289 292.48459 DYNA PROP> 21.33890 -3783.78825 2055.15532 19.58635 3730.88044 DYNA INTERN> 698.69087 942.87496 0.00000 385.94881 292.89897 DYNA EXTERN> -1840.35169 -3708.81753 0.00000 -2570.24729 0.00000 DYNA PRESS> 0.00000 -2487.25363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 856200 1712.40000 -3803.37460 1995.62829 -5799.00289 292.48459 DYNA PROP> 21.33890 -3783.16341 2055.15532 20.21119 3730.88044 DYNA INTERN> 698.69087 942.87496 0.00000 385.94881 292.89897 DYNA EXTERN> -1840.35169 -3708.81753 0.00000 -2570.24729 0.00000 DYNA PRESS> 0.00000 -2487.25363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856200 UPDECI: Nonbond update at step 856220 UPDECI: Nonbond update at step 856240 UPDECI: Nonbond update at step 856260 UPDECI: Nonbond update at step 856280 DYNA> 856300 1712.60000 -3803.06773 2024.13828 -5827.20601 296.66309 DYNA PROP> 21.15324 -3783.48879 2083.19483 19.57894 767.23266 DYNA INTERN> 635.76454 978.23305 0.00000 374.88795 302.40572 DYNA EXTERN> -1854.54017 -3705.21254 0.00000 -2558.74455 0.00000 DYNA PRESS> 0.00000 -511.48844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856300 UPDECI: Nonbond update at step 856320 UPDECI: Nonbond update at step 856340 UPDECI: Nonbond update at step 856360 UPDECI: Nonbond update at step 856380 DYNA> 856400 1712.80000 -3802.65897 2023.09213 -5825.75110 296.50976 DYNA PROP> 21.22004 -3783.10344 2082.04844 19.55554 2439.29822 DYNA INTERN> 672.21360 964.08064 0.00000 363.35223 307.42329 DYNA EXTERN> -1840.27384 -3733.17848 0.00000 -2559.36855 0.00000 DYNA PRESS> 0.00000 -1626.19881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 856400 1712.80000 -3802.65897 2023.09213 -5825.75110 296.50976 DYNA PROP> 21.22004 -3784.21784 2082.04844 18.44113 2439.29822 DYNA INTERN> 672.21360 964.08064 0.00000 363.35223 307.42329 DYNA EXTERN> -1840.27384 -3733.17848 0.00000 -2559.36855 0.00000 DYNA PRESS> 0.00000 -1626.19881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856400 UPDECI: Nonbond update at step 856420 UPDECI: Nonbond update at step 856440 UPDECI: Nonbond update at step 856460 UPDECI: Nonbond update at step 856480 DYNA> 856500 1713.00000 -3800.72995 2040.45186 -5841.18181 299.05405 DYNA PROP> 21.34064 -3781.68002 2099.72311 19.04992 3195.19195 DYNA INTERN> 677.58095 947.13437 0.00000 359.25239 309.72627 DYNA EXTERN> -1880.69872 -3704.13585 0.00000 -2550.04123 0.00000 DYNA PRESS> 0.00000 -2130.12797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856500 UPDECI: Nonbond update at step 856520 UPDECI: Nonbond update at step 856540 UPDECI: Nonbond update at step 856560 UPDECI: Nonbond update at step 856580 DYNA> 856600 1713.20000 -3800.91940 2033.50758 -5834.42698 298.03628 DYNA PROP> 21.24275 -3780.42357 2092.18906 20.49583 1903.88159 DYNA INTERN> 689.50470 930.78482 0.00000 370.44384 288.29581 DYNA EXTERN> -1836.32634 -3746.56192 0.00000 -2530.56789 0.00000 DYNA PRESS> 0.00000 -1269.25440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 856600 1713.20000 -3800.91940 2033.50758 -5834.42698 298.03628 DYNA PROP> 21.24275 -3769.81568 2092.18906 31.10372 1903.88159 DYNA INTERN> 689.50470 930.78482 0.00000 370.44384 288.29581 DYNA EXTERN> -1836.32634 -3746.56192 0.00000 -2530.56789 0.00000 DYNA PRESS> 0.00000 -1269.25440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856600 UPDECI: Nonbond update at step 856620 UPDECI: Nonbond update at step 856640 UPDECI: Nonbond update at step 856660 UPDECI: Nonbond update at step 856680 DYNA> 856700 1713.40000 -3800.69193 2036.27734 -5836.96927 298.44222 DYNA PROP> 21.29104 -3780.73387 2095.65831 19.95805 825.63399 DYNA INTERN> 665.31169 965.53113 0.00000 364.84841 299.78136 DYNA EXTERN> -1859.18510 -3759.48481 0.00000 -2513.77196 0.00000 DYNA PRESS> 0.00000 -550.42266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856700 UPDECI: Nonbond update at step 856720 UPDECI: Nonbond update at step 856740 UPDECI: Nonbond update at step 856760 UPDECI: Nonbond update at step 856780 DYNA> 856800 1713.60000 -3798.84583 2014.02237 -5812.86820 295.18047 DYNA PROP> 21.63644 -3781.33408 2075.05035 17.51175 2600.80654 DYNA INTERN> 679.53476 974.50858 0.00000 374.09217 298.33093 DYNA EXTERN> -1872.91522 -3741.15231 0.00000 -2525.26712 0.00000 DYNA PRESS> 0.00000 -1733.87103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 856800 1713.60000 -3798.84583 2014.02237 -5812.86820 295.18047 DYNA PROP> 21.63644 -3782.69027 2075.05035 16.15556 2600.80654 DYNA INTERN> 679.53476 974.50858 0.00000 374.09217 298.33093 DYNA EXTERN> -1872.91522 -3741.15231 0.00000 -2525.26712 0.00000 DYNA PRESS> 0.00000 -1733.87103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856800 UPDECI: Nonbond update at step 856820 UPDECI: Nonbond update at step 856840 UPDECI: Nonbond update at step 856860 UPDECI: Nonbond update at step 856880 DYNA> 856900 1713.80000 -3799.29757 2000.29934 -5799.59691 293.16919 DYNA PROP> 21.63137 -3781.32021 2061.72660 17.97736 1594.37195 DYNA INTERN> 682.15865 993.73511 0.00000 331.24272 281.54856 DYNA EXTERN> -1840.52120 -3718.64068 0.00000 -2529.12007 0.00000 DYNA PRESS> 0.00000 -1062.91463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 856900 UPDECI: Nonbond update at step 856920 UPDECI: Nonbond update at step 856940 UPDECI: Nonbond update at step 856960 UPDECI: Nonbond update at step 856980 DYNA> 857000 1714.00000 -3801.86269 2041.48737 -5843.35006 299.20582 DYNA PROP> 21.33688 -3781.40501 2100.49384 20.45767 1155.07645 DYNA INTERN> 671.60956 927.38232 0.00000 375.45240 302.46348 DYNA EXTERN> -1862.04689 -3734.06914 0.00000 -2524.14180 0.00000 DYNA PRESS> 0.00000 -770.05097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1714.00000 -3801.99082 2032.44675 -5834.43757 297.88080 AVER PROP> 21.33305 -3782.25526 2091.66501 19.73556 2075.17670 AVER INTERN> 672.43427 944.05771 0.00000 368.79033 300.26933 AVER EXTERN> -1848.72389 -3726.59017 0.00000 -2544.67515 0.00000 AVER PRESS> 0.00000 -1383.45113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1714.00000 1.84819 26.65073 27.12980 3.90600 FLUC PROP> 0.25557 1.36200 25.95765 1.38336 732.98628 FLUC INTERN> 18.49658 19.09681 0.00000 13.47645 11.18650 FLUC EXTERN> 21.46830 21.07346 0.00000 19.52528 0.00000 FLUC PRESS> 0.00000 488.65752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.21123434E-03 4.21123434E-03 E AT STEP 0 : -3784.3630 -3784.3630 CORR. COEFFICIENT : 0.89256848 0.89256848 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 857000 1714.00000 -3801.86269 2041.48737 -5843.35006 299.20582 DYNA PROP> 21.33688 -3780.73258 2100.49384 21.13011 1155.07645 DYNA INTERN> 671.60956 927.38232 0.00000 375.45240 302.46348 DYNA EXTERN> -1862.04689 -3734.06914 0.00000 -2524.14180 0.00000 DYNA PRESS> 0.00000 -770.05097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857000 UPDECI: Nonbond update at step 857020 UPDECI: Nonbond update at step 857040 UPDECI: Nonbond update at step 857060 UPDECI: Nonbond update at step 857080 DYNA> 857100 1714.20000 -3798.98259 2023.04709 -5822.02968 296.50316 DYNA PROP> 21.87518 -3781.15201 2084.37831 17.83058 2821.61371 DYNA INTERN> 694.88055 934.40252 0.00000 365.02881 298.48666 DYNA EXTERN> -1858.50353 -3719.67062 0.00000 -2536.65408 0.00000 DYNA PRESS> 0.00000 -1881.07581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857100 UPDECI: Nonbond update at step 857120 UPDECI: Nonbond update at step 857140 UPDECI: Nonbond update at step 857160 UPDECI: Nonbond update at step 857180 DYNA> 857200 1714.40000 -3801.38494 2061.75753 -5863.14248 302.17667 DYNA PROP> 21.33726 -3780.48880 2119.79378 20.89615 2218.31653 DYNA INTERN> 696.16394 893.58730 0.00000 370.93875 300.20977 DYNA EXTERN> -1830.24626 -3758.74281 0.00000 -2535.05317 0.00000 DYNA PRESS> 0.00000 -1478.87768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 857200 1714.40000 -3801.38494 2061.75753 -5863.14248 302.17667 DYNA PROP> 21.33726 -3786.40888 2119.79378 14.97606 2218.31653 DYNA INTERN> 696.16394 893.58730 0.00000 370.93875 300.20977 DYNA EXTERN> -1830.24626 -3758.74281 0.00000 -2535.05317 0.00000 DYNA PRESS> 0.00000 -1478.87768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857200 UPDECI: Nonbond update at step 857220 UPDECI: Nonbond update at step 857240 UPDECI: Nonbond update at step 857260 UPDECI: Nonbond update at step 857280 DYNA> 857300 1714.60000 -3801.02743 2047.80152 -5848.82895 300.13124 DYNA PROP> 21.23659 -3780.49959 2105.72797 20.52784 898.16580 DYNA INTERN> 671.01860 910.21450 0.00000 375.75317 311.88909 DYNA EXTERN> -1853.74007 -3721.98120 0.00000 -2541.98303 0.00000 DYNA PRESS> 0.00000 -598.77720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857300 UPDECI: Nonbond update at step 857320 UPDECI: Nonbond update at step 857340 UPDECI: Nonbond update at step 857360 UPDECI: Nonbond update at step 857380 DYNA> 857400 1714.80000 -3799.38360 2062.10474 -5861.48835 302.22756 DYNA PROP> 21.34829 -3780.33103 2121.63265 19.05257 2400.04744 DYNA INTERN> 655.61918 953.26563 0.00000 370.07615 302.70034 DYNA EXTERN> -1867.52607 -3731.15038 0.00000 -2544.47319 0.00000 DYNA PRESS> 0.00000 -1600.03163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 857400 1714.80000 -3799.38360 2062.10474 -5861.48835 302.22756 DYNA PROP> 21.34829 -3784.19600 2121.63265 15.18761 2400.04744 DYNA INTERN> 655.61918 953.26563 0.00000 370.07615 302.70034 DYNA EXTERN> -1867.52607 -3731.15038 0.00000 -2544.47319 0.00000 DYNA PRESS> 0.00000 -1600.03163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857400 UPDECI: Nonbond update at step 857420 UPDECI: Nonbond update at step 857440 UPDECI: Nonbond update at step 857460 UPDECI: Nonbond update at step 857480 DYNA> 857500 1715.00000 -3800.37028 2048.80441 -5849.17469 300.27822 DYNA PROP> 21.35125 -3780.73403 2108.26416 19.63625 1440.68710 DYNA INTERN> 675.04858 911.05635 0.00000 369.38718 307.57808 DYNA EXTERN> -1827.15852 -3740.46964 0.00000 -2544.61670 0.00000 DYNA PRESS> 0.00000 -960.45807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857500 UPDECI: Nonbond update at step 857520 UPDECI: Nonbond update at step 857540 UPDECI: Nonbond update at step 857560 UPDECI: Nonbond update at step 857580 DYNA> 857600 1715.20000 -3801.33585 2024.27741 -5825.61327 296.68348 DYNA PROP> 21.22800 -3780.41316 2082.82336 20.92270 837.82781 DYNA INTERN> 667.31172 966.76841 0.00000 350.64033 305.09139 DYNA EXTERN> -1830.93419 -3734.29307 0.00000 -2550.19785 0.00000 DYNA PRESS> 0.00000 -558.55187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 857600 1715.20000 -3801.33585 2024.27741 -5825.61327 296.68348 DYNA PROP> 21.22800 -3778.90317 2082.82336 22.43269 837.82781 DYNA INTERN> 667.31172 966.76841 0.00000 350.64033 305.09139 DYNA EXTERN> -1830.93419 -3734.29307 0.00000 -2550.19785 0.00000 DYNA PRESS> 0.00000 -558.55187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857600 UPDECI: Nonbond update at step 857620 UPDECI: Nonbond update at step 857640 UPDECI: Nonbond update at step 857660 UPDECI: Nonbond update at step 857680 DYNA> 857700 1715.40000 -3800.91617 2001.57967 -5802.49584 293.35684 DYNA PROP> 21.24900 -3780.25637 2060.19528 20.65980 741.64450 DYNA INTERN> 665.12973 941.23859 0.00000 389.77356 288.41009 DYNA EXTERN> -1840.73697 -3710.02257 0.00000 -2536.28827 0.00000 DYNA PRESS> 0.00000 -494.42967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857700 UPDECI: Nonbond update at step 857720 UPDECI: Nonbond update at step 857740 UPDECI: Nonbond update at step 857760 UPDECI: Nonbond update at step 857780 DYNA> 857800 1715.60000 -3800.59195 2015.90438 -5816.49634 295.45631 DYNA PROP> 21.59058 -3780.83958 2075.96539 19.75238 2190.99787 DYNA INTERN> 696.33903 958.91144 0.00000 358.71599 288.47786 DYNA EXTERN> -1853.66546 -3726.40892 0.00000 -2538.86628 0.00000 DYNA PRESS> 0.00000 -1460.66525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 857800 1715.60000 -3800.59195 2015.90438 -5816.49634 295.45631 DYNA PROP> 21.59058 -3778.87628 2075.96539 21.71568 2190.99787 DYNA INTERN> 696.33903 958.91144 0.00000 358.71599 288.47786 DYNA EXTERN> -1853.66546 -3726.40892 0.00000 -2538.86628 0.00000 DYNA PRESS> 0.00000 -1460.66525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857800 UPDECI: Nonbond update at step 857820 UPDECI: Nonbond update at step 857840 UPDECI: Nonbond update at step 857860 UPDECI: Nonbond update at step 857880 DYNA> 857900 1715.80000 -3801.43105 2054.42401 -5855.85505 301.10185 DYNA PROP> 21.40241 -3781.24138 2113.78004 20.18967 2168.76185 DYNA INTERN> 689.12149 914.71922 0.00000 350.01650 300.17113 DYNA EXTERN> -1838.94330 -3719.82738 0.00000 -2551.11272 0.00000 DYNA PRESS> 0.00000 -1445.84124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 857900 UPDECI: Nonbond update at step 857920 UPDECI: Nonbond update at step 857940 UPDECI: Nonbond update at step 857960 UPDECI: Nonbond update at step 857980 DYNA> 858000 1716.00000 -3798.68158 2006.30917 -5804.99075 294.05001 DYNA PROP> 21.73612 -3780.00929 2066.67492 18.67229 2961.27207 DYNA INTERN> 696.51271 934.46468 0.00000 377.36331 312.15300 DYNA EXTERN> -1849.26278 -3732.08018 0.00000 -2544.14150 0.00000 DYNA PRESS> 0.00000 -1974.18138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1716.00000 -3800.37744 2030.90427 -5831.28171 297.65473 AVER PROP> 21.41062 -3780.57086 2090.33095 19.80658 2146.41696 AVER INTERN> 677.60065 937.21343 0.00000 373.52242 298.92810 AVER EXTERN> -1849.48506 -3725.92377 0.00000 -2543.13748 0.00000 AVER PRESS> 0.00000 -1430.94464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1716.00000 1.24650 25.64718 26.47377 3.75892 FLUC PROP> 0.23703 0.34338 24.91170 1.30723 693.74559 FLUC INTERN> 17.16170 20.15011 0.00000 11.91444 11.59769 FLUC EXTERN> 17.47775 16.01476 0.00000 7.52521 0.00000 FLUC PRESS> 0.00000 462.49706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.27943655E-04 2.27943655E-04 E AT STEP 0 : -3780.6849 -3780.6849 CORR. COEFFICIENT : 0.19162972 0.19162972 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 858000 1716.00000 -3798.68158 2006.30917 -5804.99075 294.05001 DYNA PROP> 21.73612 -3779.49087 2066.67492 19.19072 2961.27207 DYNA INTERN> 696.51271 934.46468 0.00000 377.36331 312.15300 DYNA EXTERN> -1849.26278 -3732.08018 0.00000 -2544.14150 0.00000 DYNA PRESS> 0.00000 -1974.18138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858000 UPDECI: Nonbond update at step 858020 UPDECI: Nonbond update at step 858040 UPDECI: Nonbond update at step 858060 UPDECI: Nonbond update at step 858080 DYNA> 858100 1716.20000 -3799.41582 2040.41498 -5839.83080 299.04865 DYNA PROP> 21.26825 -3779.60470 2099.68303 19.81113 3110.68865 DYNA INTERN> 671.37804 967.81607 0.00000 350.46222 292.30177 DYNA EXTERN> -1868.89304 -3724.23430 0.00000 -2528.66156 0.00000 DYNA PRESS> 0.00000 -2073.79243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858100 UPDECI: Nonbond update at step 858120 UPDECI: Nonbond update at step 858140 UPDECI: Nonbond update at step 858160 UPDECI: Nonbond update at step 858180 DYNA> 858200 1716.40000 -3798.47014 2026.08702 -5824.55717 296.94870 DYNA PROP> 21.58211 -3779.18323 2085.93535 19.28692 2619.99603 DYNA INTERN> 716.78876 921.95946 0.00000 375.22669 286.64584 DYNA EXTERN> -1834.47047 -3762.81351 0.00000 -2527.89394 0.00000 DYNA PRESS> 0.00000 -1746.66402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 858200 1716.40000 -3798.47014 2026.08702 -5824.55717 296.94870 DYNA PROP> 21.58211 -3775.08503 2085.93535 23.38511 2619.99603 DYNA INTERN> 716.78876 921.95946 0.00000 375.22669 286.64584 DYNA EXTERN> -1834.47047 -3762.81351 0.00000 -2527.89394 0.00000 DYNA PRESS> 0.00000 -1746.66402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858200 UPDECI: Nonbond update at step 858220 UPDECI: Nonbond update at step 858240 UPDECI: Nonbond update at step 858260 UPDECI: Nonbond update at step 858280 DYNA> 858300 1716.60000 -3798.47554 2079.94736 -5878.42290 304.84262 DYNA PROP> 21.46145 -3778.84083 2139.48473 19.63471 3166.48098 DYNA INTERN> 690.93071 913.09944 0.00000 363.73095 287.72294 DYNA EXTERN> -1846.59595 -3747.46147 0.00000 -2539.84950 0.00000 DYNA PRESS> 0.00000 -2110.98732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858300 UPDECI: Nonbond update at step 858320 UPDECI: Nonbond update at step 858340 UPDECI: Nonbond update at step 858360 UPDECI: Nonbond update at step 858380 DYNA> 858400 1716.80000 -3799.42920 2021.08776 -5820.51696 296.21600 DYNA PROP> 21.60611 -3780.29680 2081.37755 19.13240 2057.88170 DYNA INTERN> 704.53115 959.73401 0.00000 368.56438 291.94330 DYNA EXTERN> -1862.02488 -3730.32297 0.00000 -2552.94197 0.00000 DYNA PRESS> 0.00000 -1371.92113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 858400 1716.80000 -3799.42920 2021.08776 -5820.51696 296.21600 DYNA PROP> 21.60611 -3782.36547 2081.37755 17.06373 2057.88170 DYNA INTERN> 704.53115 959.73401 0.00000 368.56438 291.94330 DYNA EXTERN> -1862.02488 -3730.32297 0.00000 -2552.94197 0.00000 DYNA PRESS> 0.00000 -1371.92113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858400 UPDECI: Nonbond update at step 858420 UPDECI: Nonbond update at step 858440 UPDECI: Nonbond update at step 858460 UPDECI: Nonbond update at step 858480 DYNA> 858500 1717.00000 -3800.01243 2023.90150 -5823.91393 296.62839 DYNA PROP> 21.44014 -3780.33119 2083.01248 19.68125 2165.21153 DYNA INTERN> 680.42729 930.00017 0.00000 354.09650 316.24483 DYNA EXTERN> -1842.04343 -3705.65713 0.00000 -2556.98216 0.00000 DYNA PRESS> 0.00000 -1443.47436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858500 UPDECI: Nonbond update at step 858520 UPDECI: Nonbond update at step 858540 UPDECI: Nonbond update at step 858560 UPDECI: Nonbond update at step 858580 DYNA> 858600 1717.20000 -3799.47568 2007.63203 -5807.10771 294.24389 DYNA PROP> 21.50066 -3780.64109 2067.86594 18.83459 2873.67167 DYNA INTERN> 717.09243 945.21251 0.00000 389.06053 283.39721 DYNA EXTERN> -1851.81039 -3726.81225 0.00000 -2563.24775 0.00000 DYNA PRESS> 0.00000 -1915.78112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 858600 1717.20000 -3799.47568 2007.63203 -5807.10771 294.24389 DYNA PROP> 21.50066 -3781.23761 2067.86594 18.23808 2873.67167 DYNA INTERN> 717.09243 945.21251 0.00000 389.06053 283.39721 DYNA EXTERN> -1851.81039 -3726.81225 0.00000 -2563.24775 0.00000 DYNA PRESS> 0.00000 -1915.78112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858600 UPDECI: Nonbond update at step 858620 UPDECI: Nonbond update at step 858640 UPDECI: Nonbond update at step 858660 UPDECI: Nonbond update at step 858680 DYNA> 858700 1717.40000 -3800.12697 2026.92529 -5827.05226 297.07156 DYNA PROP> 21.51543 -3780.74820 2086.74379 19.37877 3025.70024 DYNA INTERN> 703.29308 896.32706 0.00000 392.63528 306.60165 DYNA EXTERN> -1849.62830 -3716.95824 0.00000 -2559.32279 0.00000 DYNA PRESS> 0.00000 -2017.13349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858700 UPDECI: Nonbond update at step 858720 UPDECI: Nonbond update at step 858740 UPDECI: Nonbond update at step 858760 UPDECI: Nonbond update at step 858780 DYNA> 858800 1717.60000 -3799.04660 2028.07234 -5827.11894 297.23968 DYNA PROP> 21.70347 -3779.97153 2088.76856 19.07507 1833.88193 DYNA INTERN> 688.52888 900.34411 0.00000 394.84526 314.76202 DYNA EXTERN> -1826.73230 -3739.41595 0.00000 -2559.45096 0.00000 DYNA PRESS> 0.00000 -1222.58795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 858800 1717.60000 -3799.04660 2028.07234 -5827.11894 297.23968 DYNA PROP> 21.70347 -3774.39355 2088.76856 24.65305 1833.88193 DYNA INTERN> 688.52888 900.34411 0.00000 394.84526 314.76202 DYNA EXTERN> -1826.73230 -3739.41595 0.00000 -2559.45096 0.00000 DYNA PRESS> 0.00000 -1222.58795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858800 UPDECI: Nonbond update at step 858820 UPDECI: Nonbond update at step 858840 UPDECI: Nonbond update at step 858860 UPDECI: Nonbond update at step 858880 DYNA> 858900 1717.80000 -3797.25307 2017.77742 -5815.03050 295.73083 DYNA PROP> 21.53523 -3779.03880 2078.46503 18.21427 1583.35592 DYNA INTERN> 671.28178 987.79406 0.00000 376.24038 269.83426 DYNA EXTERN> -1832.84072 -3737.72037 0.00000 -2549.61989 0.00000 DYNA PRESS> 0.00000 -1055.57061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 858900 UPDECI: Nonbond update at step 858920 UPDECI: Nonbond update at step 858940 UPDECI: Nonbond update at step 858960 UPDECI: Nonbond update at step 858980 DYNA> 859000 1718.00000 -3797.74845 2017.11060 -5814.85905 295.63309 DYNA PROP> 21.36053 -3778.62195 2076.50383 19.12651 1272.79576 DYNA INTERN> 671.47648 947.26156 0.00000 351.69883 310.01877 DYNA EXTERN> -1807.53430 -3742.29509 0.00000 -2545.48529 0.00000 DYNA PRESS> 0.00000 -848.53051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1718.00000 -3799.55493 2032.19852 -5831.75345 297.84442 AVER PROP> 21.42833 -3779.78780 2091.49772 19.76714 2076.43608 AVER INTERN> 680.19135 935.77034 0.00000 372.85805 301.02201 AVER EXTERN> -1837.30870 -3737.36678 0.00000 -2546.91971 0.00000 AVER PRESS> 0.00000 -1384.29072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1718.00000 1.21635 25.46936 25.92254 3.73286 FLUC PROP> 0.20293 0.70379 24.89891 1.08152 763.06279 FLUC INTERN> 19.34202 19.03729 0.00000 13.37722 12.29088 FLUC EXTERN> 19.56078 21.12721 0.00000 12.91750 0.00000 FLUC PRESS> 0.00000 508.70853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.61902336E-04 -2.61902336E-04 E AT STEP 0 : -3779.6567 -3779.6567 CORR. COEFFICIENT : -0.10742491 -0.10742491 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 859000 1718.00000 -3797.74845 2017.11060 -5814.85905 295.63309 DYNA PROP> 21.36053 -3776.71944 2076.50383 21.02901 1272.79576 DYNA INTERN> 671.47648 947.26156 0.00000 351.69883 310.01877 DYNA EXTERN> -1807.53430 -3742.29509 0.00000 -2545.48529 0.00000 DYNA PRESS> 0.00000 -848.53051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859000 UPDECI: Nonbond update at step 859020 UPDECI: Nonbond update at step 859040 UPDECI: Nonbond update at step 859060 UPDECI: Nonbond update at step 859080 DYNA> 859100 1718.20000 -3797.03412 2009.00732 -5806.04144 294.44546 DYNA PROP> 21.53036 -3778.92664 2069.76875 18.10748 883.90591 DYNA INTERN> 661.22498 966.37977 0.00000 386.67818 297.57086 DYNA EXTERN> -1846.22415 -3731.83274 0.00000 -2539.83833 0.00000 DYNA PRESS> 0.00000 -589.27060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859100 UPDECI: Nonbond update at step 859120 UPDECI: Nonbond update at step 859140 UPDECI: Nonbond update at step 859160 UPDECI: Nonbond update at step 859180 DYNA> 859200 1718.40000 -3802.38089 2080.48047 -5882.86136 304.92075 DYNA PROP> 20.55026 -3778.49049 2135.60787 23.89040 3302.30623 DYNA INTERN> 649.12133 965.16514 0.00000 361.11473 292.68219 DYNA EXTERN> -1875.46805 -3716.02049 0.00000 -2559.45621 0.00000 DYNA PRESS> 0.00000 -2201.53749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 859200 1718.40000 -3802.38089 2080.48047 -5882.86136 304.92075 DYNA PROP> 20.55026 -3783.07908 2135.60787 19.30181 3302.30623 DYNA INTERN> 649.12133 965.16514 0.00000 361.11473 292.68219 DYNA EXTERN> -1875.46805 -3716.02049 0.00000 -2559.45621 0.00000 DYNA PRESS> 0.00000 -2201.53749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859200 UPDECI: Nonbond update at step 859220 UPDECI: Nonbond update at step 859240 UPDECI: Nonbond update at step 859260 UPDECI: Nonbond update at step 859280 DYNA> 859300 1718.60000 -3797.05629 2025.68755 -5822.74384 296.89015 DYNA PROP> 21.34584 -3777.91827 2084.30952 19.13802 1606.14489 DYNA INTERN> 672.51039 946.00411 0.00000 367.08842 302.13038 DYNA EXTERN> -1824.34537 -3739.22888 0.00000 -2546.90288 0.00000 DYNA PRESS> 0.00000 -1070.76326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859300 UPDECI: Nonbond update at step 859320 UPDECI: Nonbond update at step 859340 UPDECI: Nonbond update at step 859360 UPDECI: Nonbond update at step 859380 DYNA> 859400 1718.80000 -3795.86105 2026.43763 -5822.29868 297.00009 DYNA PROP> 21.27036 -3776.47906 2085.13845 19.38199 1010.77666 DYNA INTERN> 658.71081 966.58724 0.00000 348.73025 310.66326 DYNA EXTERN> -1820.63030 -3758.22876 0.00000 -2528.13119 0.00000 DYNA PRESS> 0.00000 -673.85111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 859400 1718.80000 -3795.86105 2026.43763 -5822.29868 297.00009 DYNA PROP> 21.27036 -3770.26153 2085.13845 25.59952 1010.77666 DYNA INTERN> 658.71081 966.58724 0.00000 348.73025 310.66326 DYNA EXTERN> -1820.63030 -3758.22876 0.00000 -2528.13119 0.00000 DYNA PRESS> 0.00000 -673.85111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859400 UPDECI: Nonbond update at step 859420 UPDECI: Nonbond update at step 859440 UPDECI: Nonbond update at step 859460 UPDECI: Nonbond update at step 859480 DYNA> 859500 1719.00000 -3799.22184 2064.90782 -5864.12965 302.63838 DYNA PROP> 20.94086 -3777.13989 2121.08020 22.08194 1383.02569 DYNA INTERN> 642.63923 903.04751 0.00000 375.71233 308.73379 DYNA EXTERN> -1842.63902 -3707.12954 0.00000 -2544.49394 0.00000 DYNA PRESS> 0.00000 -922.01713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859500 UPDECI: Nonbond update at step 859520 UPDECI: Nonbond update at step 859540 UPDECI: Nonbond update at step 859560 UPDECI: Nonbond update at step 859580 DYNA> 859600 1719.20000 -3797.50382 2046.30775 -5843.81157 299.91231 DYNA PROP> 21.10660 -3777.29212 2104.12103 20.21170 1410.52877 DYNA INTERN> 651.37692 929.90771 0.00000 367.28266 305.21368 DYNA EXTERN> -1814.21473 -3740.43528 0.00000 -2542.94252 0.00000 DYNA PRESS> 0.00000 -940.35251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 859600 1719.20000 -3797.50382 2046.30775 -5843.81157 299.91231 DYNA PROP> 21.10660 -3776.60269 2104.12103 20.90113 1410.52877 DYNA INTERN> 651.37692 929.90771 0.00000 367.28266 305.21368 DYNA EXTERN> -1814.21473 -3740.43528 0.00000 -2542.94252 0.00000 DYNA PRESS> 0.00000 -940.35251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859600 UPDECI: Nonbond update at step 859620 UPDECI: Nonbond update at step 859640 UPDECI: Nonbond update at step 859660 UPDECI: Nonbond update at step 859680 DYNA> 859700 1719.40000 -3797.00717 2033.89279 -5830.89996 298.09274 DYNA PROP> 21.45603 -3778.51855 2092.82955 18.48862 3028.64797 DYNA INTERN> 681.10702 940.97740 0.00000 361.47854 314.58376 DYNA EXTERN> -1840.54271 -3722.65349 0.00000 -2565.85048 0.00000 DYNA PRESS> 0.00000 -2019.09865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859700 UPDECI: Nonbond update at step 859720 UPDECI: Nonbond update at step 859740 UPDECI: Nonbond update at step 859760 UPDECI: Nonbond update at step 859780 DYNA> 859800 1719.60000 -3796.52167 1982.15673 -5778.67840 290.51016 DYNA PROP> 21.39468 -3777.69629 2040.79754 18.82538 1757.37375 DYNA INTERN> 679.45866 938.57780 0.00000 384.20502 316.53008 DYNA EXTERN> -1817.09291 -3736.30404 0.00000 -2544.05300 0.00000 DYNA PRESS> 0.00000 -1171.58250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 859800 1719.60000 -3796.52167 1982.15673 -5778.67840 290.51016 DYNA PROP> 21.39468 -3772.47492 2040.79754 24.04675 1757.37375 DYNA INTERN> 679.45866 938.57780 0.00000 384.20502 316.53008 DYNA EXTERN> -1817.09291 -3736.30404 0.00000 -2544.05300 0.00000 DYNA PRESS> 0.00000 -1171.58250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859800 UPDECI: Nonbond update at step 859820 UPDECI: Nonbond update at step 859840 UPDECI: Nonbond update at step 859860 UPDECI: Nonbond update at step 859880 DYNA> 859900 1719.80000 -3796.51525 2016.90590 -5813.42115 295.60309 DYNA PROP> 21.51670 -3777.86000 2076.68401 18.65525 1205.98818 DYNA INTERN> 687.35434 929.05571 0.00000 380.68604 284.80179 DYNA EXTERN> -1840.98516 -3708.40720 0.00000 -2545.92667 0.00000 DYNA PRESS> 0.00000 -803.99212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 859900 UPDECI: Nonbond update at step 859920 UPDECI: Nonbond update at step 859940 UPDECI: Nonbond update at step 859960 UPDECI: Nonbond update at step 859980 DYNA> 860000 1720.00000 -3795.99774 2001.10580 -5797.10355 293.28739 DYNA PROP> 21.66447 -3777.82217 2061.52809 18.17558 1269.13430 DYNA INTERN> 664.04969 954.62031 0.00000 383.57727 292.26459 DYNA EXTERN> -1831.43014 -3710.09101 0.00000 -2550.09425 0.00000 DYNA PRESS> 0.00000 -846.08953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1720.00000 -3797.41983 2033.66528 -5831.08511 298.05939 AVER PROP> 21.28008 -3777.88259 2092.28053 19.53724 2079.60702 AVER INTERN> 668.43691 941.83780 0.00000 367.46884 297.80423 AVER EXTERN> -1841.28661 -3717.10805 0.00000 -2548.23823 0.00000 AVER PRESS> 0.00000 -1386.40468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1720.00000 1.34223 23.73841 24.55234 3.47916 FLUC PROP> 0.23472 0.65087 22.98157 1.26757 747.58942 FLUC INTERN> 17.72037 20.98710 0.00000 11.52331 11.73638 FLUC EXTERN> 18.25863 20.02926 0.00000 8.47195 0.00000 FLUC PRESS> 0.00000 498.39294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.07955054E-04 8.07955054E-04 E AT STEP 0 : -3778.2870 -3778.2870 CORR. COEFFICIENT : 0.35834333 0.35834333 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 860000 1720.00000 -3795.99774 2001.10580 -5797.10355 293.28739 DYNA PROP> 21.66447 -3775.38171 2061.52809 20.61603 1269.13430 DYNA INTERN> 664.04969 954.62031 0.00000 383.57727 292.26459 DYNA EXTERN> -1831.43014 -3710.09101 0.00000 -2550.09425 0.00000 DYNA PRESS> 0.00000 -846.08953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860000 UPDECI: Nonbond update at step 860020 UPDECI: Nonbond update at step 860040 UPDECI: Nonbond update at step 860060 UPDECI: Nonbond update at step 860080 DYNA> 860100 1720.20000 -3797.27202 2046.97516 -5844.24718 300.01012 DYNA PROP> 21.29754 -3777.66970 2106.27718 19.60231 2662.84604 DYNA INTERN> 671.28313 926.45303 0.00000 361.02864 306.90354 DYNA EXTERN> -1820.84584 -3735.20727 0.00000 -2553.86241 0.00000 DYNA PRESS> 0.00000 -1775.23070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860100 UPDECI: Nonbond update at step 860120 UPDECI: Nonbond update at step 860140 UPDECI: Nonbond update at step 860160 UPDECI: Nonbond update at step 860180 DYNA> 860200 1720.40000 -3797.81525 2057.35863 -5855.17388 301.53195 DYNA PROP> 21.17537 -3777.24196 2115.67654 20.57329 2641.95731 DYNA INTERN> 645.83041 944.70486 0.00000 376.52783 302.58640 DYNA EXTERN> -1869.80125 -3707.59715 0.00000 -2547.42499 0.00000 DYNA PRESS> 0.00000 -1761.30487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 860200 1720.40000 -3797.81525 2057.35863 -5855.17388 301.53195 DYNA PROP> 21.17537 -3785.82996 2115.67654 11.98530 2641.95731 DYNA INTERN> 645.83041 944.70486 0.00000 376.52783 302.58640 DYNA EXTERN> -1869.80125 -3707.59715 0.00000 -2547.42499 0.00000 DYNA PRESS> 0.00000 -1761.30487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860200 UPDECI: Nonbond update at step 860220 UPDECI: Nonbond update at step 860240 UPDECI: Nonbond update at step 860260 UPDECI: Nonbond update at step 860280 DYNA> 860300 1720.60000 -3796.15395 2033.23283 -5829.38678 297.99601 DYNA PROP> 21.56923 -3776.97049 2093.62189 19.18346 1349.35981 DYNA INTERN> 667.75206 949.86174 0.00000 369.24359 294.35167 DYNA EXTERN> -1849.53890 -3725.48447 0.00000 -2535.57245 0.00000 DYNA PRESS> 0.00000 -899.57321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860300 UPDECI: Nonbond update at step 860320 UPDECI: Nonbond update at step 860340 UPDECI: Nonbond update at step 860360 UPDECI: Nonbond update at step 860380 DYNA> 860400 1720.80000 -3796.62524 2004.05621 -5800.68145 293.71981 DYNA PROP> 21.60039 -3776.71856 2063.92612 19.90668 2458.54691 DYNA INTERN> 672.25443 963.03037 0.00000 384.84740 309.96426 DYNA EXTERN> -1855.76292 -3738.00219 0.00000 -2537.01281 0.00000 DYNA PRESS> 0.00000 -1639.03127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 860400 1720.80000 -3796.62524 2004.05621 -5800.68145 293.71981 DYNA PROP> 21.60039 -3778.01758 2063.92612 18.60766 2458.54691 DYNA INTERN> 672.25443 963.03037 0.00000 384.84740 309.96426 DYNA EXTERN> -1855.76292 -3738.00219 0.00000 -2537.01281 0.00000 DYNA PRESS> 0.00000 -1639.03127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860400 UPDECI: Nonbond update at step 860420 UPDECI: Nonbond update at step 860440 UPDECI: Nonbond update at step 860460 UPDECI: Nonbond update at step 860480 DYNA> 860500 1721.00000 -3795.47313 2027.28610 -5822.75923 297.12444 DYNA PROP> 21.94729 -3776.63857 2089.09346 18.83457 2625.86855 DYNA INTERN> 729.23065 927.34416 0.00000 375.12439 292.13715 DYNA EXTERN> -1850.25758 -3755.45927 0.00000 -2540.87874 0.00000 DYNA PRESS> 0.00000 -1750.57903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860500 UPDECI: Nonbond update at step 860520 UPDECI: Nonbond update at step 860540 UPDECI: Nonbond update at step 860560 UPDECI: Nonbond update at step 860580 DYNA> 860600 1721.20000 -3797.30747 2041.02918 -5838.33664 299.13866 DYNA PROP> 21.64391 -3777.44238 2101.74895 19.86509 3262.57487 DYNA INTERN> 685.29152 940.59233 0.00000 364.92233 298.39717 DYNA EXTERN> -1846.26554 -3735.00225 0.00000 -2546.27220 0.00000 DYNA PRESS> 0.00000 -2175.04991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 860600 1721.20000 -3797.30747 2041.02918 -5838.33664 299.13866 DYNA PROP> 21.64391 -3777.86619 2101.74895 19.44128 3262.57487 DYNA INTERN> 685.29152 940.59233 0.00000 364.92233 298.39717 DYNA EXTERN> -1846.26554 -3735.00225 0.00000 -2546.27220 0.00000 DYNA PRESS> 0.00000 -2175.04991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860600 UPDECI: Nonbond update at step 860620 UPDECI: Nonbond update at step 860640 UPDECI: Nonbond update at step 860660 UPDECI: Nonbond update at step 860680 DYNA> 860700 1721.40000 -3798.07700 2025.59634 -5823.67334 296.87679 DYNA PROP> 20.99466 -3776.80832 2084.26043 21.26868 1897.81560 DYNA INTERN> 654.47900 921.88285 0.00000 388.30172 300.18803 DYNA EXTERN> -1880.18594 -3654.77405 0.00000 -2553.56495 0.00000 DYNA PRESS> 0.00000 -1265.21040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860700 UPDECI: Nonbond update at step 860720 UPDECI: Nonbond update at step 860740 UPDECI: Nonbond update at step 860760 UPDECI: Nonbond update at step 860780 DYNA> 860800 1721.60000 -3794.55669 1988.48903 -5783.04572 291.43824 DYNA PROP> 21.98039 -3776.95118 2050.62243 17.60551 1780.13026 DYNA INTERN> 688.27667 936.33534 0.00000 384.21375 322.17351 DYNA EXTERN> -1835.73243 -3740.66028 0.00000 -2537.65229 0.00000 DYNA PRESS> 0.00000 -1186.75350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 860800 1721.60000 -3794.55669 1988.48903 -5783.04572 291.43824 DYNA PROP> 21.98039 -3767.92597 2050.62243 26.63071 1780.13026 DYNA INTERN> 688.27667 936.33534 0.00000 384.21375 322.17351 DYNA EXTERN> -1835.73243 -3740.66028 0.00000 -2537.65229 0.00000 DYNA PRESS> 0.00000 -1186.75350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860800 UPDECI: Nonbond update at step 860820 UPDECI: Nonbond update at step 860840 UPDECI: Nonbond update at step 860860 UPDECI: Nonbond update at step 860880 DYNA> 860900 1721.80000 -3797.24691 2050.07872 -5847.32564 300.46499 DYNA PROP> 21.47665 -3777.13781 2109.45681 20.10911 1975.32815 DYNA INTERN> 695.83447 924.53811 0.00000 374.05838 295.86346 DYNA EXTERN> -1854.85392 -3741.23825 0.00000 -2541.52789 0.00000 DYNA PRESS> 0.00000 -1316.88543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 860900 UPDECI: Nonbond update at step 860920 UPDECI: Nonbond update at step 860940 UPDECI: Nonbond update at step 860960 UPDECI: Nonbond update at step 860980 DYNA> 861000 1722.00000 -3797.45446 2042.31393 -5839.76839 299.32696 DYNA PROP> 21.34112 -3776.64829 2101.60077 20.80616 1302.23930 DYNA INTERN> 671.66944 937.41540 0.00000 390.70278 283.82755 DYNA EXTERN> -1831.28744 -3764.56700 0.00000 -2527.52911 0.00000 DYNA PRESS> 0.00000 -868.15953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1722.00000 -3796.94741 2036.47375 -5833.42116 298.47101 AVER PROP> 21.50829 -3777.03754 2096.19648 19.90987 2118.56452 AVER INTERN> 676.01291 941.38894 0.00000 370.65956 296.11820 AVER EXTERN> -1852.40579 -3721.72681 0.00000 -2543.46816 0.00000 AVER PRESS> 0.00000 -1412.37635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1722.00000 1.16277 26.15287 26.84457 3.83303 FLUC PROP> 0.23500 0.38364 25.53770 1.23908 707.25051 FLUC INTERN> 18.38193 20.45392 0.00000 12.13340 12.21618 FLUC EXTERN> 18.61905 20.54863 0.00000 7.03176 0.00000 FLUC PRESS> 0.00000 471.50034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.38017591E-04 7.38017591E-04 E AT STEP 0 : -3777.4069 -3777.4069 CORR. COEFFICIENT : 0.55533386 0.55533386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 861000 1722.00000 -3797.45446 2042.31393 -5839.76839 299.32696 DYNA PROP> 21.34112 -3772.92489 2101.60077 24.52957 1302.23930 DYNA INTERN> 671.66944 937.41540 0.00000 390.70278 283.82755 DYNA EXTERN> -1831.28744 -3764.56700 0.00000 -2527.52911 0.00000 DYNA PRESS> 0.00000 -868.15953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861000 UPDECI: Nonbond update at step 861020 UPDECI: Nonbond update at step 861040 UPDECI: Nonbond update at step 861060 UPDECI: Nonbond update at step 861080 DYNA> 861100 1722.20000 -3798.03036 2077.54063 -5875.57099 304.48988 DYNA PROP> 21.31054 -3776.73905 2136.96748 21.29131 2516.56131 DYNA INTERN> 670.99152 906.93244 0.00000 349.30820 314.16271 DYNA EXTERN> -1862.22254 -3716.54263 0.00000 -2538.20069 0.00000 DYNA PRESS> 0.00000 -1677.70754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861100 UPDECI: Nonbond update at step 861120 UPDECI: Nonbond update at step 861140 UPDECI: Nonbond update at step 861160 UPDECI: Nonbond update at step 861180 DYNA> 861200 1722.40000 -3797.13286 2004.97008 -5802.10294 293.85375 DYNA PROP> 21.63645 -3776.45633 2065.41432 20.67653 2480.11703 DYNA INTERN> 703.63977 964.78740 0.00000 369.24612 294.01250 DYNA EXTERN> -1847.53755 -3749.55728 0.00000 -2536.69388 0.00000 DYNA PRESS> 0.00000 -1653.41136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 861200 1722.40000 -3797.13286 2004.97008 -5802.10294 293.85375 DYNA PROP> 21.63645 -3772.26172 2065.41432 24.87114 2480.11703 DYNA INTERN> 703.63977 964.78740 0.00000 369.24612 294.01250 DYNA EXTERN> -1847.53755 -3749.55728 0.00000 -2536.69388 0.00000 DYNA PRESS> 0.00000 -1653.41136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861200 UPDECI: Nonbond update at step 861220 UPDECI: Nonbond update at step 861240 UPDECI: Nonbond update at step 861260 UPDECI: Nonbond update at step 861280 DYNA> 861300 1722.60000 -3797.74042 2051.34556 -5849.08598 300.65066 DYNA PROP> 21.43070 -3776.53198 2110.79873 21.20844 2570.96820 DYNA INTERN> 690.43995 932.88676 0.00000 369.09582 272.77947 DYNA EXTERN> -1842.64029 -3727.11951 0.00000 -2544.52818 0.00000 DYNA PRESS> 0.00000 -1713.97880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861300 UPDECI: Nonbond update at step 861320 UPDECI: Nonbond update at step 861340 UPDECI: Nonbond update at step 861360 UPDECI: Nonbond update at step 861380 DYNA> 861400 1722.80000 -3795.00498 2020.37722 -5815.38220 296.11186 DYNA PROP> 21.81383 -3776.61262 2082.14126 18.39236 3269.37221 DYNA INTERN> 693.70650 957.29445 0.00000 372.82121 301.52058 DYNA EXTERN> -1850.01321 -3745.60763 0.00000 -2545.10410 0.00000 DYNA PRESS> 0.00000 -2179.58147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 861400 1722.80000 -3795.00498 2020.37722 -5815.38220 296.11186 DYNA PROP> 21.81383 -3773.86478 2082.14126 21.14019 3269.37221 DYNA INTERN> 693.70650 957.29445 0.00000 372.82121 301.52058 DYNA EXTERN> -1850.01321 -3745.60763 0.00000 -2545.10410 0.00000 DYNA PRESS> 0.00000 -2179.58147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861400 UPDECI: Nonbond update at step 861420 UPDECI: Nonbond update at step 861440 UPDECI: Nonbond update at step 861460 UPDECI: Nonbond update at step 861480 DYNA> 861500 1723.00000 -3797.38985 2094.55285 -5891.94270 306.98324 DYNA PROP> 21.53885 -3776.74780 2154.40789 20.64204 1757.07179 DYNA INTERN> 671.77771 891.18908 0.00000 370.80104 311.76988 DYNA EXTERN> -1846.42727 -3743.02408 0.00000 -2548.02906 0.00000 DYNA PRESS> 0.00000 -1171.38120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861500 UPDECI: Nonbond update at step 861520 UPDECI: Nonbond update at step 861540 UPDECI: Nonbond update at step 861560 UPDECI: Nonbond update at step 861580 DYNA> 861600 1723.20000 -3795.35219 2007.33949 -5802.69168 294.20101 DYNA PROP> 21.78403 -3776.58536 2069.04600 18.76683 2534.67766 DYNA INTERN> 686.68858 960.93914 0.00000 377.57107 305.32128 DYNA EXTERN> -1893.87616 -3700.21727 0.00000 -2539.11832 0.00000 DYNA PRESS> 0.00000 -1689.78511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 861600 1723.20000 -3795.35219 2007.33949 -5802.69168 294.20101 DYNA PROP> 21.78403 -3770.41676 2069.04600 24.93543 2534.67766 DYNA INTERN> 686.68858 960.93914 0.00000 377.57107 305.32128 DYNA EXTERN> -1893.87616 -3700.21727 0.00000 -2539.11832 0.00000 DYNA PRESS> 0.00000 -1689.78511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861600 UPDECI: Nonbond update at step 861620 UPDECI: Nonbond update at step 861640 UPDECI: Nonbond update at step 861660 UPDECI: Nonbond update at step 861680 DYNA> 861700 1723.40000 -3794.81304 2051.52762 -5846.34066 300.67734 DYNA PROP> 21.61843 -3775.37387 2112.59072 19.43917 1484.17503 DYNA INTERN> 670.33988 952.07094 0.00000 372.45322 314.81841 DYNA EXTERN> -1862.13858 -3769.98438 0.00000 -2523.90015 0.00000 DYNA PRESS> 0.00000 -989.45002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861700 UPDECI: Nonbond update at step 861720 UPDECI: Nonbond update at step 861740 UPDECI: Nonbond update at step 861760 UPDECI: Nonbond update at step 861780 DYNA> 861800 1723.60000 -3796.92518 2017.96602 -5814.89120 295.75847 DYNA PROP> 21.30407 -3776.12454 2077.34173 20.80064 1893.67129 DYNA INTERN> 674.84975 955.44275 0.00000 385.69957 299.11766 DYNA EXTERN> -1879.87433 -3720.94949 0.00000 -2529.17712 0.00000 DYNA PRESS> 0.00000 -1262.44753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 861800 1723.60000 -3796.92518 2017.96602 -5814.89120 295.75847 DYNA PROP> 21.30407 -3785.31874 2077.34173 11.60645 1893.67129 DYNA INTERN> 674.84975 955.44275 0.00000 385.69957 299.11766 DYNA EXTERN> -1879.87433 -3720.94949 0.00000 -2529.17712 0.00000 DYNA PRESS> 0.00000 -1262.44753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861800 UPDECI: Nonbond update at step 861820 UPDECI: Nonbond update at step 861840 UPDECI: Nonbond update at step 861860 UPDECI: Nonbond update at step 861880 DYNA> 861900 1723.80000 -3797.39969 2054.58249 -5851.98218 301.12507 DYNA PROP> 21.42420 -3775.86298 2113.97004 21.53671 3024.70499 DYNA INTERN> 666.82412 952.25943 0.00000 364.76426 304.24770 DYNA EXTERN> -1861.79412 -3728.10690 0.00000 -2550.17667 0.00000 DYNA PRESS> 0.00000 -2016.47000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 861900 UPDECI: Nonbond update at step 861920 UPDECI: Nonbond update at step 861940 UPDECI: Nonbond update at step 861960 UPDECI: Nonbond update at step 861980 DYNA> 862000 1724.00000 -3797.23057 2052.61655 -5849.84712 300.83694 DYNA PROP> 21.50245 -3775.61115 2111.74859 21.61942 2354.72075 DYNA INTERN> 683.85957 922.46000 0.00000 350.22193 291.32281 DYNA EXTERN> -1865.15138 -3686.80245 0.00000 -2545.75760 0.00000 DYNA PRESS> 0.00000 -1569.81384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1724.00000 -3796.47348 2038.64091 -5835.11439 298.78863 AVER PROP> 21.60850 -3776.34588 2099.03834 20.12760 2082.24639 AVER INTERN> 684.48433 940.27606 0.00000 367.29072 299.20238 AVER EXTERN> -1856.08835 -3732.55710 0.00000 -2537.72243 0.00000 AVER PRESS> 0.00000 -1388.16426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1724.00000 1.25917 25.63433 26.40879 3.75703 FLUC PROP> 0.24017 0.45247 24.92326 1.29435 750.76434 FLUC INTERN> 18.44118 18.97292 0.00000 13.15003 12.05455 FLUC EXTERN> 19.03453 20.80836 0.00000 7.54214 0.00000 FLUC PRESS> 0.00000 500.50956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.14705533E-03 1.14705533E-03 E AT STEP 0 : -3776.9200 -3776.9200 CORR. COEFFICIENT : 0.73181868 0.73181868 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 862000 1724.00000 -3797.23057 2052.61655 -5849.84712 300.83694 DYNA PROP> 21.50245 -3787.32304 2111.74859 9.90753 2354.72075 DYNA INTERN> 683.85957 922.46000 0.00000 350.22193 291.32281 DYNA EXTERN> -1865.15138 -3686.80245 0.00000 -2545.75760 0.00000 DYNA PRESS> 0.00000 -1569.81384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862000 UPDECI: Nonbond update at step 862020 UPDECI: Nonbond update at step 862040 UPDECI: Nonbond update at step 862060 UPDECI: Nonbond update at step 862080 DYNA> 862100 1724.20000 -3795.00552 2003.12863 -5798.13415 293.58386 DYNA PROP> 21.65542 -3775.90865 2063.64250 19.09687 2896.11502 DYNA INTERN> 689.70773 946.12929 0.00000 366.99193 290.55883 DYNA EXTERN> -1826.59703 -3728.99404 0.00000 -2535.93085 0.00000 DYNA PRESS> 0.00000 -1930.74335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862100 UPDECI: Nonbond update at step 862120 UPDECI: Nonbond update at step 862140 UPDECI: Nonbond update at step 862160 UPDECI: Nonbond update at step 862180 DYNA> 862200 1724.40000 -3792.69797 1981.13427 -5773.83224 290.36031 DYNA PROP> 21.84509 -3776.07866 2043.34817 16.61931 1524.70178 DYNA INTERN> 688.76226 942.01930 0.00000 345.83894 320.66992 DYNA EXTERN> -1842.65112 -3689.20333 0.00000 -2539.26821 0.00000 DYNA PRESS> 0.00000 -1016.46785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 862200 1724.40000 -3792.69797 1981.13427 -5773.83224 290.36031 DYNA PROP> 21.84509 -3778.34327 2043.34817 14.35470 1524.70178 DYNA INTERN> 688.76226 942.01930 0.00000 345.83894 320.66992 DYNA EXTERN> -1842.65112 -3689.20333 0.00000 -2539.26821 0.00000 DYNA PRESS> 0.00000 -1016.46785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862200 UPDECI: Nonbond update at step 862220 UPDECI: Nonbond update at step 862240 UPDECI: Nonbond update at step 862260 UPDECI: Nonbond update at step 862280 DYNA> 862300 1724.60000 -3796.81571 2071.51849 -5868.33420 303.60726 DYNA PROP> 21.17021 -3775.06571 2129.56654 21.75000 2039.88803 DYNA INTERN> 641.55197 943.25835 0.00000 354.78741 298.94349 DYNA EXTERN> -1837.59474 -3711.66902 0.00000 -2557.61166 0.00000 DYNA PRESS> 0.00000 -1359.92535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862300 UPDECI: Nonbond update at step 862320 UPDECI: Nonbond update at step 862340 UPDECI: Nonbond update at step 862360 UPDECI: Nonbond update at step 862380 DYNA> 862400 1724.80000 -3796.95597 2028.32613 -5825.28210 297.27687 DYNA PROP> 21.21777 -3775.38691 2086.78963 21.56907 670.13624 DYNA INTERN> 653.09108 934.79631 0.00000 364.38536 309.40294 DYNA EXTERN> -1825.09845 -3718.31662 0.00000 -2543.54273 0.00000 DYNA PRESS> 0.00000 -446.75749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 862400 1724.80000 -3796.95597 2028.32613 -5825.28210 297.27687 DYNA PROP> 21.21777 -3772.27763 2086.78963 24.67834 670.13624 DYNA INTERN> 653.09108 934.79631 0.00000 364.38536 309.40294 DYNA EXTERN> -1825.09845 -3718.31662 0.00000 -2543.54273 0.00000 DYNA PRESS> 0.00000 -446.75749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862400 UPDECI: Nonbond update at step 862420 UPDECI: Nonbond update at step 862440 UPDECI: Nonbond update at step 862460 UPDECI: Nonbond update at step 862480 DYNA> 862500 1725.00000 -3795.31604 2027.45411 -5822.77015 297.14907 DYNA PROP> 21.63629 -3776.04049 2088.46571 19.27555 1640.92728 DYNA INTERN> 689.23714 905.14434 0.00000 356.36830 309.33218 DYNA EXTERN> -1816.34732 -3715.22022 0.00000 -2551.28456 0.00000 DYNA PRESS> 0.00000 -1093.95152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862500 UPDECI: Nonbond update at step 862520 UPDECI: Nonbond update at step 862540 UPDECI: Nonbond update at step 862560 UPDECI: Nonbond update at step 862580 DYNA> 862600 1725.20000 -3797.64094 2030.47212 -5828.11306 297.59139 DYNA PROP> 21.56544 -3777.28688 2090.49407 20.35406 2028.49458 DYNA INTERN> 685.82273 901.39501 0.00000 385.74758 279.74039 DYNA EXTERN> -1812.85289 -3697.31866 0.00000 -2570.64723 0.00000 DYNA PRESS> 0.00000 -1352.32972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 862600 1725.20000 -3797.64094 2030.47212 -5828.11306 297.59139 DYNA PROP> 21.56544 -3783.04886 2090.49407 14.59208 2028.49458 DYNA INTERN> 685.82273 901.39501 0.00000 385.74758 279.74039 DYNA EXTERN> -1812.85289 -3697.31866 0.00000 -2570.64723 0.00000 DYNA PRESS> 0.00000 -1352.32972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862600 UPDECI: Nonbond update at step 862620 UPDECI: Nonbond update at step 862640 UPDECI: Nonbond update at step 862660 UPDECI: Nonbond update at step 862680 DYNA> 862700 1725.40000 -3797.93484 2029.06875 -5827.00359 297.38571 DYNA PROP> 21.64465 -3776.98983 2089.07504 20.94500 2370.11477 DYNA INTERN> 688.66974 899.71371 0.00000 360.77504 302.50818 DYNA EXTERN> -1772.91107 -3744.98125 0.00000 -2560.77794 0.00000 DYNA PRESS> 0.00000 -1580.07651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862700 UPDECI: Nonbond update at step 862720 UPDECI: Nonbond update at step 862740 UPDECI: Nonbond update at step 862760 UPDECI: Nonbond update at step 862780 DYNA> 862800 1725.60000 -3796.70051 2035.35775 -5832.05826 298.30744 DYNA PROP> 21.60333 -3776.66568 2096.16132 20.03483 883.49650 DYNA INTERN> 665.42599 958.64607 0.00000 353.92360 293.87286 DYNA EXTERN> -1797.18337 -3754.18907 0.00000 -2552.55435 0.00000 DYNA PRESS> 0.00000 -588.99766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 862800 1725.60000 -3796.70051 2035.35775 -5832.05826 298.30744 DYNA PROP> 21.60333 -3781.03548 2096.16132 15.66503 883.49650 DYNA INTERN> 665.42599 958.64607 0.00000 353.92360 293.87286 DYNA EXTERN> -1797.18337 -3754.18907 0.00000 -2552.55435 0.00000 DYNA PRESS> 0.00000 -588.99766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862800 UPDECI: Nonbond update at step 862820 UPDECI: Nonbond update at step 862840 UPDECI: Nonbond update at step 862860 UPDECI: Nonbond update at step 862880 DYNA> 862900 1725.80000 -3795.71116 2012.68849 -5808.39965 294.98498 DYNA PROP> 22.07289 -3777.02101 2074.84078 18.69015 3298.39219 DYNA INTERN> 728.12253 927.70422 0.00000 358.10738 292.42986 DYNA EXTERN> -1813.17206 -3723.30116 0.00000 -2578.29043 0.00000 DYNA PRESS> 0.00000 -2198.92813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 862900 UPDECI: Nonbond update at step 862920 UPDECI: Nonbond update at step 862940 UPDECI: Nonbond update at step 862960 UPDECI: Nonbond update at step 862980 DYNA> 863000 1726.00000 -3795.91691 1998.31759 -5794.23450 292.87874 DYNA PROP> 21.77776 -3776.73830 2059.25424 19.17861 1873.54256 DYNA INTERN> 695.17773 940.27035 0.00000 366.59607 301.19079 DYNA EXTERN> -1832.24051 -3692.61859 0.00000 -2572.61034 0.00000 DYNA PRESS> 0.00000 -1249.02837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1726.00000 -3796.23998 2034.15454 -5830.39452 298.13110 AVER PROP> 21.55114 -3776.19236 2094.29261 20.04762 2109.18511 AVER INTERN> 681.53810 932.71684 0.00000 360.58340 299.60524 AVER EXTERN> -1825.43189 -3723.34538 0.00000 -2556.06084 0.00000 AVER PRESS> 0.00000 -1406.12341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1726.00000 1.46141 25.13529 25.76216 3.68390 FLUC PROP> 0.25227 0.76621 24.37141 1.29873 756.34631 FLUC INTERN> 18.92352 20.51570 0.00000 13.15694 12.02443 FLUC EXTERN> 24.95396 21.27555 0.00000 12.42509 0.00000 FLUC PRESS> 0.00000 504.23088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.07620252E-03 -2.07620252E-03 E AT STEP 0 : -3775.1532 -3775.1532 CORR. COEFFICIENT : -0.78222238 -0.78222238 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 863000 1726.00000 -3795.91691 1998.31759 -5794.23450 292.87874 DYNA PROP> 21.77776 -3777.50117 2059.25424 18.41574 1873.54256 DYNA INTERN> 695.17773 940.27035 0.00000 366.59607 301.19079 DYNA EXTERN> -1832.24051 -3692.61859 0.00000 -2572.61034 0.00000 DYNA PRESS> 0.00000 -1249.02837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863000 UPDECI: Nonbond update at step 863020 UPDECI: Nonbond update at step 863040 UPDECI: Nonbond update at step 863060 UPDECI: Nonbond update at step 863080 DYNA> 863100 1726.20000 -3796.86231 2045.49641 -5842.35871 299.79339 DYNA PROP> 21.73354 -3776.25922 2105.20437 20.60308 2437.13807 DYNA INTERN> 701.63637 908.25803 0.00000 371.72448 286.09511 DYNA EXTERN> -1826.34604 -3728.79202 0.00000 -2554.93465 0.00000 DYNA PRESS> 0.00000 -1624.75871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863100 UPDECI: Nonbond update at step 863120 UPDECI: Nonbond update at step 863140 UPDECI: Nonbond update at step 863160 UPDECI: Nonbond update at step 863180 DYNA> 863200 1726.40000 -3797.29820 2042.79489 -5840.09309 299.39745 DYNA PROP> 21.48734 -3776.43658 2101.93384 20.86162 1992.87611 DYNA INTERN> 699.98556 925.22903 0.00000 387.44066 279.07020 DYNA EXTERN> -1846.45676 -3729.96536 0.00000 -2555.39642 0.00000 DYNA PRESS> 0.00000 -1328.58407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 863200 1726.40000 -3797.29820 2042.79489 -5840.09309 299.39745 DYNA PROP> 21.48734 -3779.04829 2101.93384 18.24991 1992.87611 DYNA INTERN> 699.98556 925.22903 0.00000 387.44066 279.07020 DYNA EXTERN> -1846.45676 -3729.96536 0.00000 -2555.39642 0.00000 DYNA PRESS> 0.00000 -1328.58407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863200 UPDECI: Nonbond update at step 863220 UPDECI: Nonbond update at step 863240 UPDECI: Nonbond update at step 863260 UPDECI: Nonbond update at step 863280 DYNA> 863300 1726.60000 -3796.24198 2065.36708 -5861.60906 302.70569 DYNA PROP> 21.41747 -3776.22264 2125.16576 20.01934 2376.82225 DYNA INTERN> 678.06199 963.29088 0.00000 355.11991 284.66402 DYNA EXTERN> -1845.10869 -3741.21897 0.00000 -2556.41819 0.00000 DYNA PRESS> 0.00000 -1584.54817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863300 UPDECI: Nonbond update at step 863320 UPDECI: Nonbond update at step 863340 UPDECI: Nonbond update at step 863360 UPDECI: Nonbond update at step 863380 DYNA> 863400 1726.80000 -3795.50661 2078.08885 -5873.59546 304.57023 DYNA PROP> 21.49566 -3775.41323 2137.81261 20.09337 1310.56515 DYNA INTERN> 662.35056 919.31253 0.00000 372.06320 323.50218 DYNA EXTERN> -1870.07548 -3743.40183 0.00000 -2537.34661 0.00000 DYNA PRESS> 0.00000 -873.71010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 863400 1726.80000 -3795.50661 2078.08885 -5873.59546 304.57023 DYNA PROP> 21.49566 -3777.82104 2137.81261 17.68557 1310.56515 DYNA INTERN> 662.35056 919.31253 0.00000 372.06320 323.50218 DYNA EXTERN> -1870.07548 -3743.40183 0.00000 -2537.34661 0.00000 DYNA PRESS> 0.00000 -873.71010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863400 UPDECI: Nonbond update at step 863420 UPDECI: Nonbond update at step 863440 UPDECI: Nonbond update at step 863460 UPDECI: Nonbond update at step 863480 DYNA> 863500 1727.00000 -3793.09694 2055.45065 -5848.54760 301.25231 DYNA PROP> 21.86493 -3775.08118 2116.77603 18.01576 2514.75683 DYNA INTERN> 674.37544 937.31770 0.00000 375.84937 318.10592 DYNA EXTERN> -1877.93196 -3744.67809 0.00000 -2531.58598 0.00000 DYNA PRESS> 0.00000 -1676.50455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863500 UPDECI: Nonbond update at step 863520 UPDECI: Nonbond update at step 863540 UPDECI: Nonbond update at step 863560 UPDECI: Nonbond update at step 863580 DYNA> 863600 1727.20000 -3794.38179 2021.06349 -5815.44528 296.21244 DYNA PROP> 21.56116 -3774.20771 2080.38893 20.17408 2893.77833 DYNA INTERN> 685.30811 927.83975 0.00000 376.84943 313.70995 DYNA EXTERN> -1876.03942 -3727.25597 0.00000 -2515.85712 0.00000 DYNA PRESS> 0.00000 -1929.18555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 863600 1727.20000 -3794.38179 2021.06349 -5815.44528 296.21244 DYNA PROP> 21.56116 -3775.18266 2080.38893 19.19913 2893.77833 DYNA INTERN> 685.30811 927.83975 0.00000 376.84943 313.70995 DYNA EXTERN> -1876.03942 -3727.25597 0.00000 -2515.85712 0.00000 DYNA PRESS> 0.00000 -1929.18555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863600 UPDECI: Nonbond update at step 863620 UPDECI: Nonbond update at step 863640 UPDECI: Nonbond update at step 863660 UPDECI: Nonbond update at step 863680 DYNA> 863700 1727.40000 -3793.06419 2029.44680 -5822.51099 297.44112 DYNA PROP> 21.56430 -3773.74418 2089.49059 19.32001 1491.55076 DYNA INTERN> 683.42700 956.75526 0.00000 369.28412 281.32277 DYNA EXTERN> -1868.23091 -3727.18875 0.00000 -2517.88049 0.00000 DYNA PRESS> 0.00000 -994.36718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863700 UPDECI: Nonbond update at step 863720 UPDECI: Nonbond update at step 863740 UPDECI: Nonbond update at step 863760 UPDECI: Nonbond update at step 863780 DYNA> 863800 1727.60000 -3794.27728 2091.23152 -5885.50880 306.49645 DYNA PROP> 21.13662 -3774.05426 2150.25830 20.22302 2691.46200 DYNA INTERN> 655.32689 943.98834 0.00000 362.83016 290.85162 DYNA EXTERN> -1877.50577 -3731.57424 0.00000 -2529.42579 0.00000 DYNA PRESS> 0.00000 -1794.30800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 863800 1727.60000 -3794.27728 2091.23152 -5885.50880 306.49645 DYNA PROP> 21.13662 -3774.70357 2150.25830 19.57371 2691.46200 DYNA INTERN> 655.32689 943.98834 0.00000 362.83016 290.85162 DYNA EXTERN> -1877.50577 -3731.57424 0.00000 -2529.42579 0.00000 DYNA PRESS> 0.00000 -1794.30800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863800 UPDECI: Nonbond update at step 863820 UPDECI: Nonbond update at step 863840 UPDECI: Nonbond update at step 863860 UPDECI: Nonbond update at step 863880 DYNA> 863900 1727.80000 -3796.73590 2139.95304 -5936.68894 313.63721 DYNA PROP> 21.10235 -3774.74867 2197.26806 21.98723 1362.02939 DYNA INTERN> 659.44761 916.57676 0.00000 361.54301 271.24186 DYNA EXTERN> -1852.97526 -3757.99000 0.00000 -2534.53291 0.00000 DYNA PRESS> 0.00000 -908.01959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 863900 UPDECI: Nonbond update at step 863920 UPDECI: Nonbond update at step 863940 UPDECI: Nonbond update at step 863960 UPDECI: Nonbond update at step 863980 DYNA> 864000 1728.00000 -3794.13835 1999.25173 -5793.39008 293.01565 DYNA PROP> 21.62316 -3774.78508 2059.48244 19.35326 1161.58292 DYNA INTERN> 676.32978 939.13818 0.00000 384.62209 306.78939 DYNA EXTERN> -1845.16990 -3708.18246 0.00000 -2546.91716 0.00000 DYNA PRESS> 0.00000 -774.38861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1728.00000 -3795.13972 2043.28055 -5838.42027 299.46863 AVER PROP> 21.53317 -3775.21082 2103.06469 19.92890 2042.64110 AVER INTERN> 678.89043 942.25573 0.00000 366.15340 299.75690 AVER EXTERN> -1850.54763 -3736.60456 0.00000 -2538.32454 0.00000 AVER PRESS> 0.00000 -1361.76073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1728.00000 1.46330 25.61400 26.17377 3.75406 FLUC PROP> 0.21647 0.97823 24.98091 1.13617 722.62497 FLUC INTERN> 18.05266 22.04318 0.00000 10.50205 13.27581 FLUC EXTERN> 24.48747 17.33551 0.00000 15.77057 0.00000 FLUC PRESS> 0.00000 481.74998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.49604873E-03 2.49604873E-03 E AT STEP 0 : -3776.4601 -3776.4601 CORR. COEFFICIENT : 0.73658427 0.73658427 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 864000 1728.00000 -3794.13835 1999.25173 -5793.39008 293.01565 DYNA PROP> 21.62316 -3772.32243 2059.48244 21.81592 1161.58292 DYNA INTERN> 676.32978 939.13818 0.00000 384.62209 306.78939 DYNA EXTERN> -1845.16990 -3708.18246 0.00000 -2546.91716 0.00000 DYNA PRESS> 0.00000 -774.38861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864000 UPDECI: Nonbond update at step 864020 UPDECI: Nonbond update at step 864040 UPDECI: Nonbond update at step 864060 UPDECI: Nonbond update at step 864080 DYNA> 864100 1728.20000 -3794.77989 2064.45874 -5859.23863 302.57256 DYNA PROP> 21.63830 -3774.08643 2123.95081 20.69346 2965.46507 DYNA INTERN> 691.95777 912.23883 0.00000 350.86456 293.73367 DYNA EXTERN> -1849.59401 -3717.68570 0.00000 -2540.75376 0.00000 DYNA PRESS> 0.00000 -1976.97672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864100 UPDECI: Nonbond update at step 864120 UPDECI: Nonbond update at step 864140 UPDECI: Nonbond update at step 864160 UPDECI: Nonbond update at step 864180 DYNA> 864200 1728.40000 -3793.32813 2044.20254 -5837.53068 299.60376 DYNA PROP> 21.52327 -3774.09866 2104.52768 19.22947 2570.15264 DYNA INTERN> 679.51445 931.99175 0.00000 364.29971 296.48247 DYNA EXTERN> -1861.16110 -3703.83863 0.00000 -2544.81932 0.00000 DYNA PRESS> 0.00000 -1713.43509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 864200 1728.40000 -3793.32813 2044.20254 -5837.53068 299.60376 DYNA PROP> 21.52327 -3768.74040 2104.52768 24.58773 2570.15264 DYNA INTERN> 679.51445 931.99175 0.00000 364.29971 296.48247 DYNA EXTERN> -1861.16110 -3703.83863 0.00000 -2544.81932 0.00000 DYNA PRESS> 0.00000 -1713.43509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864200 UPDECI: Nonbond update at step 864220 UPDECI: Nonbond update at step 864240 UPDECI: Nonbond update at step 864260 UPDECI: Nonbond update at step 864280 DYNA> 864300 1728.60000 -3793.59152 2008.94113 -5802.53265 294.43575 DYNA PROP> 21.89300 -3774.96832 2070.01147 18.62320 3482.65943 DYNA INTERN> 714.89918 963.88712 0.00000 357.90367 288.72890 DYNA EXTERN> -1828.29523 -3743.24080 0.00000 -2556.41549 0.00000 DYNA PRESS> 0.00000 -2321.77295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864300 UPDECI: Nonbond update at step 864320 UPDECI: Nonbond update at step 864340 UPDECI: Nonbond update at step 864360 UPDECI: Nonbond update at step 864380 DYNA> 864400 1728.80000 -3793.59800 2011.38771 -5804.98570 294.79433 DYNA PROP> 21.73063 -3775.01223 2072.62963 18.58577 3354.88105 DYNA INTERN> 710.20494 945.16830 0.00000 365.91451 308.96663 DYNA EXTERN> -1870.80754 -3707.98483 0.00000 -2556.44770 0.00000 DYNA PRESS> 0.00000 -2236.58737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 864400 1728.80000 -3793.59800 2011.38771 -5804.98570 294.79433 DYNA PROP> 21.73063 -3772.31135 2072.62963 21.28664 3354.88105 DYNA INTERN> 710.20494 945.16830 0.00000 365.91451 308.96663 DYNA EXTERN> -1870.80754 -3707.98483 0.00000 -2556.44770 0.00000 DYNA PRESS> 0.00000 -2236.58737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864400 UPDECI: Nonbond update at step 864420 UPDECI: Nonbond update at step 864440 UPDECI: Nonbond update at step 864460 UPDECI: Nonbond update at step 864480 DYNA> 864500 1729.00000 -3794.00865 2039.48517 -5833.49382 298.91237 DYNA PROP> 21.56699 -3774.47548 2099.88887 19.53317 2646.97318 DYNA INTERN> 702.65572 947.46428 0.00000 365.12362 301.12001 DYNA EXTERN> -1863.65786 -3749.72952 0.00000 -2536.47007 0.00000 DYNA PRESS> 0.00000 -1764.64879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864500 UPDECI: Nonbond update at step 864520 UPDECI: Nonbond update at step 864540 UPDECI: Nonbond update at step 864560 UPDECI: Nonbond update at step 864580 DYNA> 864600 1729.20000 -3795.92326 2058.51511 -5854.43837 301.70145 DYNA PROP> 21.35143 -3774.12502 2117.04441 21.79824 2348.77196 DYNA INTERN> 675.21931 918.28410 0.00000 382.04529 302.01871 DYNA EXTERN> -1863.71745 -3734.13160 0.00000 -2534.15673 0.00000 DYNA PRESS> 0.00000 -1565.84797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 864600 1729.20000 -3795.92326 2058.51511 -5854.43837 301.70145 DYNA PROP> 21.35143 -3777.06421 2117.04441 18.85905 2348.77196 DYNA INTERN> 675.21931 918.28410 0.00000 382.04529 302.01871 DYNA EXTERN> -1863.71745 -3734.13160 0.00000 -2534.15673 0.00000 DYNA PRESS> 0.00000 -1565.84797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864600 UPDECI: Nonbond update at step 864620 UPDECI: Nonbond update at step 864640 UPDECI: Nonbond update at step 864660 UPDECI: Nonbond update at step 864680 DYNA> 864700 1729.40000 -3795.10917 2063.45113 -5858.56031 302.42489 DYNA PROP> 21.03676 -3773.01579 2121.87909 22.09338 2454.16415 DYNA INTERN> 643.32880 927.11136 0.00000 382.15925 293.72493 DYNA EXTERN> -1875.39106 -3699.38899 0.00000 -2530.10460 0.00000 DYNA PRESS> 0.00000 -1636.10943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864700 UPDECI: Nonbond update at step 864720 UPDECI: Nonbond update at step 864740 UPDECI: Nonbond update at step 864760 UPDECI: Nonbond update at step 864780 DYNA> 864800 1729.60000 -3790.57074 2057.84430 -5848.41504 301.60313 DYNA PROP> 21.76789 -3772.07633 2119.42341 18.49441 2616.69753 DYNA INTERN> 696.36903 919.71664 0.00000 372.82263 307.02104 DYNA EXTERN> -1902.95225 -3710.98569 0.00000 -2530.40645 0.00000 DYNA PRESS> 0.00000 -1744.46502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 864800 1729.60000 -3790.57074 2057.84430 -5848.41504 301.60313 DYNA PROP> 21.76789 -3772.71889 2119.42341 17.85185 2616.69753 DYNA INTERN> 696.36903 919.71664 0.00000 372.82263 307.02104 DYNA EXTERN> -1902.95225 -3710.98569 0.00000 -2530.40645 0.00000 DYNA PRESS> 0.00000 -1744.46502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864800 UPDECI: Nonbond update at step 864820 UPDECI: Nonbond update at step 864840 UPDECI: Nonbond update at step 864860 UPDECI: Nonbond update at step 864880 DYNA> 864900 1729.80000 -3789.43442 2029.48489 -5818.91932 297.44670 DYNA PROP> 21.38314 -3770.08730 2089.65524 19.34713 2724.92433 DYNA INTERN> 662.02537 941.46080 0.00000 362.77084 321.65584 DYNA EXTERN> -1887.78587 -3712.91077 0.00000 -2506.13552 0.00000 DYNA PRESS> 0.00000 -1816.61622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 864900 UPDECI: Nonbond update at step 864920 UPDECI: Nonbond update at step 864940 UPDECI: Nonbond update at step 864960 UPDECI: Nonbond update at step 864980 DYNA> 865000 1730.00000 -3788.80235 2066.83062 -5855.63298 302.92019 DYNA PROP> 21.63480 -3769.86436 2127.53937 18.93799 2174.04898 DYNA INTERN> 659.84987 957.55452 0.00000 354.03242 302.69989 DYNA EXTERN> -1880.28619 -3744.75003 0.00000 -2504.73345 0.00000 DYNA PRESS> 0.00000 -1449.36599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1730.00000 -3793.37037 2040.06690 -5833.43726 298.99763 AVER PROP> 21.53649 -3773.37569 2100.06161 19.99468 2178.67681 AVER INTERN> 683.01741 939.29800 0.00000 366.91285 299.80023 AVER EXTERN> -1854.40185 -3732.97991 0.00000 -2535.08399 0.00000 AVER PRESS> 0.00000 -1452.45121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1730.00000 1.96047 25.72181 26.38568 3.76986 FLUC PROP> 0.21677 1.64954 25.12250 1.14321 824.54196 FLUC INTERN> 17.56468 22.76531 0.00000 14.23917 11.75427 FLUC EXTERN> 25.02660 16.78200 0.00000 15.71126 0.00000 FLUC PRESS> 0.00000 549.69464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.62768976E-03 4.62768976E-03 E AT STEP 0 : -3775.6918 -3775.6918 CORR. COEFFICIENT : 0.80986209 0.80986209 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 865000 1730.00000 -3788.80235 2066.83062 -5855.63298 302.92019 DYNA PROP> 21.63480 -3771.69876 2127.53937 17.10360 2174.04898 DYNA INTERN> 659.84987 957.55452 0.00000 354.03242 302.69989 DYNA EXTERN> -1880.28619 -3744.75003 0.00000 -2504.73345 0.00000 DYNA PRESS> 0.00000 -1449.36599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865000 UPDECI: Nonbond update at step 865020 UPDECI: Nonbond update at step 865040 UPDECI: Nonbond update at step 865060 UPDECI: Nonbond update at step 865080 DYNA> 865100 1730.20000 -3789.03734 2037.44846 -5826.48580 298.61387 DYNA PROP> 21.60619 -3769.83742 2097.54889 19.19992 1236.24289 DYNA INTERN> 695.73929 901.43254 0.00000 379.40581 305.34610 DYNA EXTERN> -1869.17570 -3741.92814 0.00000 -2497.30571 0.00000 DYNA PRESS> 0.00000 -824.16193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865100 UPDECI: Nonbond update at step 865120 UPDECI: Nonbond update at step 865140 UPDECI: Nonbond update at step 865160 UPDECI: Nonbond update at step 865180 DYNA> 865200 1730.40000 -3790.28648 2052.38597 -5842.67244 300.80315 DYNA PROP> 21.59859 -3770.78548 2112.63088 19.50100 2236.43037 DYNA INTERN> 652.60274 964.15158 0.00000 376.49892 292.54709 DYNA EXTERN> -1888.64968 -3727.14925 0.00000 -2512.67384 0.00000 DYNA PRESS> 0.00000 -1490.95358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 865200 1730.40000 -3790.28648 2052.38597 -5842.67244 300.80315 DYNA PROP> 21.59859 -3774.50034 2112.63088 15.78614 2236.43037 DYNA INTERN> 652.60274 964.15158 0.00000 376.49892 292.54709 DYNA EXTERN> -1888.64968 -3727.14925 0.00000 -2512.67384 0.00000 DYNA PRESS> 0.00000 -1490.95358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865200 UPDECI: Nonbond update at step 865220 UPDECI: Nonbond update at step 865240 UPDECI: Nonbond update at step 865260 UPDECI: Nonbond update at step 865280 DYNA> 865300 1730.60000 -3790.48063 2031.03955 -5821.52017 297.67456 DYNA PROP> 21.64450 -3771.03507 2091.83051 19.44555 1794.34091 DYNA INTERN> 673.13437 968.19371 0.00000 364.54053 306.91922 DYNA EXTERN> -1884.47701 -3739.37050 0.00000 -2510.46049 0.00000 DYNA PRESS> 0.00000 -1196.22728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865300 UPDECI: Nonbond update at step 865320 UPDECI: Nonbond update at step 865340 UPDECI: Nonbond update at step 865360 UPDECI: Nonbond update at step 865380 DYNA> 865400 1730.80000 -3793.61099 2062.30914 -5855.92013 302.25751 DYNA PROP> 21.22775 -3771.71020 2120.91353 21.90079 2662.32661 DYNA INTERN> 654.40932 927.23541 0.00000 371.17149 290.88569 DYNA EXTERN> -1862.28776 -3706.13370 0.00000 -2531.20058 0.00000 DYNA PRESS> 0.00000 -1774.88440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 865400 1730.80000 -3793.61099 2062.30914 -5855.92013 302.25751 DYNA PROP> 21.22775 -3775.92951 2120.91353 17.68149 2662.32661 DYNA INTERN> 654.40932 927.23541 0.00000 371.17149 290.88569 DYNA EXTERN> -1862.28776 -3706.13370 0.00000 -2531.20058 0.00000 DYNA PRESS> 0.00000 -1774.88440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865400 UPDECI: Nonbond update at step 865420 UPDECI: Nonbond update at step 865440 UPDECI: Nonbond update at step 865460 UPDECI: Nonbond update at step 865480 DYNA> 865500 1731.00000 -3793.06400 2025.51950 -5818.58350 296.86552 DYNA PROP> 21.43998 -3772.25531 2085.42728 20.80869 2193.96675 DYNA INTERN> 671.34270 938.69615 0.00000 388.57428 284.62980 DYNA EXTERN> -1842.95694 -3717.01824 0.00000 -2541.85124 0.00000 DYNA PRESS> 0.00000 -1462.64450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865500 UPDECI: Nonbond update at step 865520 UPDECI: Nonbond update at step 865540 UPDECI: Nonbond update at step 865560 UPDECI: Nonbond update at step 865580 DYNA> 865600 1731.20000 -3795.02297 2087.84130 -5882.86427 305.99957 DYNA PROP> 21.14941 -3772.34551 2145.40934 22.67747 1594.87130 DYNA INTERN> 673.14484 906.00527 0.00000 367.73832 285.83913 DYNA EXTERN> -1857.52678 -3719.48638 0.00000 -2538.57866 0.00000 DYNA PRESS> 0.00000 -1063.24753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 865600 1731.20000 -3795.02297 2087.84130 -5882.86427 305.99957 DYNA PROP> 21.14941 -3775.20197 2145.40934 19.82100 1594.87130 DYNA INTERN> 673.14484 906.00527 0.00000 367.73832 285.83913 DYNA EXTERN> -1857.52678 -3719.48638 0.00000 -2538.57866 0.00000 DYNA PRESS> 0.00000 -1063.24753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865600 UPDECI: Nonbond update at step 865620 UPDECI: Nonbond update at step 865640 UPDECI: Nonbond update at step 865660 UPDECI: Nonbond update at step 865680 DYNA> 865700 1731.40000 -3791.13316 2012.05713 -5803.19029 294.89244 DYNA PROP> 21.82573 -3772.11669 2072.61761 19.01648 1356.94743 DYNA INTERN> 693.48005 961.75045 0.00000 374.33347 285.79980 DYNA EXTERN> -1872.43053 -3709.74588 0.00000 -2536.37767 0.00000 DYNA PRESS> 0.00000 -904.63162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865700 UPDECI: Nonbond update at step 865720 UPDECI: Nonbond update at step 865740 UPDECI: Nonbond update at step 865760 UPDECI: Nonbond update at step 865780 DYNA> 865800 1731.60000 -3792.79479 2039.26242 -5832.05721 298.87972 DYNA PROP> 21.35083 -3773.31944 2099.17575 19.47536 1927.72619 DYNA INTERN> 665.80379 937.96876 0.00000 373.22786 312.41180 DYNA EXTERN> -1827.64638 -3745.90428 0.00000 -2547.91876 0.00000 DYNA PRESS> 0.00000 -1285.15079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 865800 1731.60000 -3792.79479 2039.26242 -5832.05721 298.87972 DYNA PROP> 21.35083 -3776.18081 2099.17575 16.61399 1927.72619 DYNA INTERN> 665.80379 937.96876 0.00000 373.22786 312.41180 DYNA EXTERN> -1827.64638 -3745.90428 0.00000 -2547.91876 0.00000 DYNA PRESS> 0.00000 -1285.15079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865800 UPDECI: Nonbond update at step 865820 UPDECI: Nonbond update at step 865840 UPDECI: Nonbond update at step 865860 UPDECI: Nonbond update at step 865880 DYNA> 865900 1731.80000 -3792.65897 2012.49429 -5805.15326 294.95651 DYNA PROP> 21.80197 -3774.17336 2073.67018 18.48561 4047.75945 DYNA INTERN> 704.41525 945.68522 0.00000 358.32652 296.42954 DYNA EXTERN> -1854.82227 -3696.77530 0.00000 -2558.41222 0.00000 DYNA PRESS> 0.00000 -2698.50630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 865900 UPDECI: Nonbond update at step 865920 UPDECI: Nonbond update at step 865940 UPDECI: Nonbond update at step 865960 UPDECI: Nonbond update at step 865980 DYNA> 866000 1732.00000 -3794.72096 2037.06169 -5831.78264 298.55718 DYNA PROP> 21.08510 -3773.31877 2095.03887 21.40218 1314.80958 DYNA INTERN> 668.51146 931.89812 0.00000 397.03959 291.46939 DYNA EXTERN> -1826.77584 -3749.21649 0.00000 -2544.70886 0.00000 DYNA PRESS> 0.00000 -876.53972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1732.00000 -3791.85450 2042.02924 -5833.88374 299.28524 AVER PROP> 21.50362 -3771.88716 2101.92184 19.96734 2081.78579 AVER INTERN> 676.99681 937.22987 0.00000 371.19778 299.71070 AVER EXTERN> -1866.78109 -3721.72888 0.00000 -2530.50894 0.00000 AVER PRESS> 0.00000 -1387.85719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1732.00000 1.77700 23.90840 24.42888 3.50408 FLUC PROP> 0.21999 1.36437 23.21853 1.23041 752.89479 FLUC INTERN> 17.42366 20.11574 0.00000 11.34833 11.26716 FLUC EXTERN> 26.86289 17.59426 0.00000 17.06088 0.00000 FLUC PRESS> 0.00000 501.92986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.52389431E-03 -4.52389431E-03 E AT STEP 0 : -3769.6229 -3769.6229 CORR. COEFFICIENT : -0.95717162 -0.95717162 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 866000 1732.00000 -3794.72096 2037.06169 -5831.78264 298.55718 DYNA PROP> 21.08510 -3777.75241 2095.03887 16.96854 1314.80958 DYNA INTERN> 668.51146 931.89812 0.00000 397.03959 291.46939 DYNA EXTERN> -1826.77584 -3749.21649 0.00000 -2544.70886 0.00000 DYNA PRESS> 0.00000 -876.53972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866000 UPDECI: Nonbond update at step 866020 UPDECI: Nonbond update at step 866040 UPDECI: Nonbond update at step 866060 UPDECI: Nonbond update at step 866080 DYNA> 866100 1732.20000 -3789.99548 2045.20808 -5835.20356 299.75114 DYNA PROP> 21.87596 -3771.74150 2106.62330 18.25398 2142.67651 DYNA INTERN> 688.08944 933.20373 0.00000 363.48309 295.12080 DYNA EXTERN> -1836.29781 -3748.61741 0.00000 -2530.18540 0.00000 DYNA PRESS> 0.00000 -1428.45100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866100 UPDECI: Nonbond update at step 866120 UPDECI: Nonbond update at step 866140 UPDECI: Nonbond update at step 866160 UPDECI: Nonbond update at step 866180 DYNA> 866200 1732.40000 -3791.23411 2057.17378 -5848.40790 301.50486 DYNA PROP> 21.53853 -3771.19001 2117.39571 20.04410 1945.70147 DYNA INTERN> 686.94145 921.10695 0.00000 390.61818 287.60888 DYNA EXTERN> -1844.03824 -3763.70366 0.00000 -2526.94146 0.00000 DYNA PRESS> 0.00000 -1297.13432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 866200 1732.40000 -3791.23411 2057.17378 -5848.40790 301.50486 DYNA PROP> 21.53853 -3766.17783 2117.39571 25.05628 1945.70147 DYNA INTERN> 686.94145 921.10695 0.00000 390.61818 287.60888 DYNA EXTERN> -1844.03824 -3763.70366 0.00000 -2526.94146 0.00000 DYNA PRESS> 0.00000 -1297.13432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866200 UPDECI: Nonbond update at step 866220 UPDECI: Nonbond update at step 866240 UPDECI: Nonbond update at step 866260 UPDECI: Nonbond update at step 866280 DYNA> 866300 1732.60000 -3791.15058 2070.45017 -5861.60075 303.45068 DYNA PROP> 21.63349 -3771.63405 2130.27126 19.51653 841.60761 DYNA INTERN> 680.82286 920.65267 0.00000 357.80663 272.64162 DYNA EXTERN> -1827.99720 -3737.02785 0.00000 -2528.49947 0.00000 DYNA PRESS> 0.00000 -561.07174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866300 UPDECI: Nonbond update at step 866320 UPDECI: Nonbond update at step 866340 UPDECI: Nonbond update at step 866360 UPDECI: Nonbond update at step 866380 DYNA> 866400 1732.80000 -3788.55157 2028.99153 -5817.54310 297.37439 DYNA PROP> 21.83516 -3770.59114 2090.66188 17.96043 2234.72576 DYNA INTERN> 709.86163 943.64332 0.00000 342.25965 306.38449 DYNA EXTERN> -1838.51879 -3764.46296 0.00000 -2516.71043 0.00000 DYNA PRESS> 0.00000 -1489.81717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 866400 1732.80000 -3788.55157 2028.99153 -5817.54310 297.37439 DYNA PROP> 21.83516 -3766.76034 2090.66188 21.79123 2234.72576 DYNA INTERN> 709.86163 943.64332 0.00000 342.25965 306.38449 DYNA EXTERN> -1838.51879 -3764.46296 0.00000 -2516.71043 0.00000 DYNA PRESS> 0.00000 -1489.81717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866400 UPDECI: Nonbond update at step 866420 UPDECI: Nonbond update at step 866440 UPDECI: Nonbond update at step 866460 UPDECI: Nonbond update at step 866480 DYNA> 866500 1733.00000 -3789.35624 2008.97454 -5798.33077 294.44065 DYNA PROP> 21.48396 -3770.07372 2069.05535 19.28251 1516.97273 DYNA INTERN> 665.79241 961.72146 0.00000 373.20627 312.50786 DYNA EXTERN> -1867.11256 -3723.70601 0.00000 -2520.74019 0.00000 DYNA PRESS> 0.00000 -1011.31516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866500 UPDECI: Nonbond update at step 866520 UPDECI: Nonbond update at step 866540 UPDECI: Nonbond update at step 866560 UPDECI: Nonbond update at step 866580 DYNA> 866600 1733.20000 -3792.54540 2034.62956 -5827.17496 298.20072 DYNA PROP> 21.36409 -3771.75730 2093.42800 20.78810 2591.34248 DYNA INTERN> 661.48748 952.50031 0.00000 363.57763 310.06869 DYNA EXTERN> -1873.04001 -3717.33436 0.00000 -2524.43470 0.00000 DYNA PRESS> 0.00000 -1727.56166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 866600 1733.20000 -3792.54540 2034.62956 -5827.17496 298.20072 DYNA PROP> 21.36409 -3772.57191 2093.42800 19.97349 2591.34248 DYNA INTERN> 661.48748 952.50031 0.00000 363.57763 310.06869 DYNA EXTERN> -1873.04001 -3717.33436 0.00000 -2524.43470 0.00000 DYNA PRESS> 0.00000 -1727.56166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866600 UPDECI: Nonbond update at step 866620 UPDECI: Nonbond update at step 866640 UPDECI: Nonbond update at step 866660 UPDECI: Nonbond update at step 866680 DYNA> 866700 1733.40000 -3790.31569 1983.58330 -5773.89899 290.71924 DYNA PROP> 21.73658 -3772.22161 2044.51530 18.09408 793.64845 DYNA INTERN> 705.83770 938.90299 0.00000 362.31029 290.36482 DYNA EXTERN> -1850.67185 -3684.66896 0.00000 -2535.97398 0.00000 DYNA PRESS> 0.00000 -529.09897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866700 UPDECI: Nonbond update at step 866720 UPDECI: Nonbond update at step 866740 UPDECI: Nonbond update at step 866760 UPDECI: Nonbond update at step 866780 DYNA> 866800 1733.60000 -3792.01948 2038.65902 -5830.67850 298.79129 DYNA PROP> 21.42979 -3771.86563 2098.22383 20.15384 2544.31973 DYNA INTERN> 662.49426 935.58257 0.00000 352.53204 306.00905 DYNA EXTERN> -1829.69463 -3711.43235 0.00000 -2546.16944 0.00000 DYNA PRESS> 0.00000 -1696.21315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 866800 1733.60000 -3792.01948 2038.65902 -5830.67850 298.79129 DYNA PROP> 21.42979 -3766.46322 2098.22383 25.55626 2544.31973 DYNA INTERN> 662.49426 935.58257 0.00000 352.53204 306.00905 DYNA EXTERN> -1829.69463 -3711.43235 0.00000 -2546.16944 0.00000 DYNA PRESS> 0.00000 -1696.21315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866800 UPDECI: Nonbond update at step 866820 UPDECI: Nonbond update at step 866840 UPDECI: Nonbond update at step 866860 UPDECI: Nonbond update at step 866880 DYNA> 866900 1733.80000 -3790.64117 2024.25384 -5814.89501 296.68003 DYNA PROP> 21.56238 -3771.62339 2084.12683 19.01778 3169.93352 DYNA INTERN> 677.25408 950.60141 0.00000 375.64603 301.91308 DYNA EXTERN> -1828.90696 -3753.89975 0.00000 -2537.50290 0.00000 DYNA PRESS> 0.00000 -2113.28901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 866900 UPDECI: Nonbond update at step 866920 UPDECI: Nonbond update at step 866940 UPDECI: Nonbond update at step 866960 UPDECI: Nonbond update at step 866980 DYNA> 867000 1734.00000 -3789.92750 2006.72922 -5796.65672 294.11157 DYNA PROP> 21.65714 -3771.36117 2067.64397 18.56633 2995.88157 DYNA INTERN> 679.71379 967.49688 0.00000 367.87785 308.29433 DYNA EXTERN> -1852.13118 -3724.01963 0.00000 -2543.88877 0.00000 DYNA PRESS> 0.00000 -1997.25438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1734.00000 -3791.24289 2043.55779 -5834.80068 299.50926 AVER PROP> 21.44929 -3771.38345 2103.14831 19.85944 2077.95265 AVER INTERN> 674.03621 936.72478 0.00000 368.37572 301.34403 AVER EXTERN> -1849.58894 -3734.79889 0.00000 -2530.89360 0.00000 AVER PRESS> 0.00000 -1385.30177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1734.00000 1.30895 25.01698 25.75127 3.66655 FLUC PROP> 0.22811 0.74627 24.41563 1.19343 616.57653 FLUC INTERN> 17.76750 19.02403 0.00000 12.67536 11.73529 FLUC EXTERN> 19.03359 17.26048 0.00000 8.86269 0.00000 FLUC PRESS> 0.00000 411.05102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.65572533E-04 3.65572533E-04 E AT STEP 0 : -3771.5664 -3771.5664 CORR. COEFFICIENT : 0.14141169 0.14141169 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 867000 1734.00000 -3789.92750 2006.72922 -5796.65672 294.11157 DYNA PROP> 21.65714 -3776.44647 2067.64397 13.48103 2995.88157 DYNA INTERN> 679.71379 967.49688 0.00000 367.87785 308.29433 DYNA EXTERN> -1852.13118 -3724.01963 0.00000 -2543.88877 0.00000 DYNA PRESS> 0.00000 -1997.25438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867000 UPDECI: Nonbond update at step 867020 UPDECI: Nonbond update at step 867040 UPDECI: Nonbond update at step 867060 UPDECI: Nonbond update at step 867080 DYNA> 867100 1734.20000 -3791.43161 2059.58494 -5851.01655 301.85825 DYNA PROP> 21.29094 -3771.16779 2118.59886 20.26382 1876.45450 DYNA INTERN> 637.44939 939.16793 0.00000 363.87219 302.58313 DYNA EXTERN> -1841.56856 -3715.53262 0.00000 -2536.98801 0.00000 DYNA PRESS> 0.00000 -1250.96967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867100 UPDECI: Nonbond update at step 867120 UPDECI: Nonbond update at step 867140 UPDECI: Nonbond update at step 867160 UPDECI: Nonbond update at step 867180 DYNA> 867200 1734.40000 -3790.55434 2074.49034 -5865.04467 304.04282 DYNA PROP> 21.45887 -3770.40400 2133.45701 20.15034 846.41171 DYNA INTERN> 677.34999 927.08914 0.00000 368.67161 293.84829 DYNA EXTERN> -1858.63704 -3737.28185 0.00000 -2536.08483 0.00000 DYNA PRESS> 0.00000 -564.27448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 867200 1734.40000 -3790.55434 2074.49034 -5865.04467 304.04282 DYNA PROP> 21.45887 -3770.35349 2133.45701 20.20084 846.41171 DYNA INTERN> 677.34999 927.08914 0.00000 368.67161 293.84829 DYNA EXTERN> -1858.63704 -3737.28185 0.00000 -2536.08483 0.00000 DYNA PRESS> 0.00000 -564.27448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867200 UPDECI: Nonbond update at step 867220 UPDECI: Nonbond update at step 867240 UPDECI: Nonbond update at step 867260 UPDECI: Nonbond update at step 867280 DYNA> 867300 1734.60000 -3789.47617 2082.87332 -5872.34949 305.27145 DYNA PROP> 21.29233 -3769.66662 2141.68894 19.80955 1925.72237 DYNA INTERN> 657.41268 922.57307 0.00000 366.26035 298.48179 DYNA EXTERN> -1869.14899 -3725.29873 0.00000 -2522.62966 0.00000 DYNA PRESS> 0.00000 -1283.81491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867300 UPDECI: Nonbond update at step 867320 UPDECI: Nonbond update at step 867340 UPDECI: Nonbond update at step 867360 UPDECI: Nonbond update at step 867380 DYNA> 867400 1734.80000 -3790.22704 2077.27989 -5867.50693 304.45166 DYNA PROP> 21.35030 -3769.82375 2135.48052 20.40329 1858.65729 DYNA INTERN> 658.07366 925.23876 0.00000 351.32799 324.17635 DYNA EXTERN> -1861.10550 -3754.17290 0.00000 -2511.04529 0.00000 DYNA PRESS> 0.00000 -1239.10486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 867400 1734.80000 -3790.22704 2077.27989 -5867.50693 304.45166 DYNA PROP> 21.35030 -3769.51450 2135.48052 20.71255 1858.65729 DYNA INTERN> 658.07366 925.23876 0.00000 351.32799 324.17635 DYNA EXTERN> -1861.10550 -3754.17290 0.00000 -2511.04529 0.00000 DYNA PRESS> 0.00000 -1239.10486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867400 UPDECI: Nonbond update at step 867420 UPDECI: Nonbond update at step 867440 UPDECI: Nonbond update at step 867460 UPDECI: Nonbond update at step 867480 DYNA> 867500 1735.00000 -3787.97232 2062.24406 -5850.21637 302.24797 DYNA PROP> 21.33706 -3769.39260 2121.15230 18.57971 2615.32789 DYNA INTERN> 667.76166 927.19439 0.00000 373.26411 313.68616 DYNA EXTERN> -1878.42951 -3738.92785 0.00000 -2514.76535 0.00000 DYNA PRESS> 0.00000 -1743.55193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867500 UPDECI: Nonbond update at step 867520 UPDECI: Nonbond update at step 867540 UPDECI: Nonbond update at step 867560 UPDECI: Nonbond update at step 867580 DYNA> 867600 1735.20000 -3790.14516 2017.41044 -5807.55560 295.67704 DYNA PROP> 21.02919 -3770.13926 2075.13939 20.00590 2342.02651 DYNA INTERN> 657.04444 959.26204 0.00000 401.75824 291.50064 DYNA EXTERN> -1872.90515 -3709.39757 0.00000 -2534.81824 0.00000 DYNA PRESS> 0.00000 -1561.35101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 867600 1735.20000 -3790.14516 2017.41044 -5807.55560 295.67704 DYNA PROP> 21.02919 -3771.07847 2075.13939 19.06669 2342.02651 DYNA INTERN> 657.04444 959.26204 0.00000 401.75824 291.50064 DYNA EXTERN> -1872.90515 -3709.39757 0.00000 -2534.81824 0.00000 DYNA PRESS> 0.00000 -1561.35101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867600 UPDECI: Nonbond update at step 867620 UPDECI: Nonbond update at step 867640 UPDECI: Nonbond update at step 867660 UPDECI: Nonbond update at step 867680 DYNA> 867700 1735.40000 -3789.70687 2030.04040 -5819.74727 297.52812 DYNA PROP> 21.16908 -3770.60522 2088.51984 19.10165 1431.02581 DYNA INTERN> 669.29323 949.05024 0.00000 392.40561 300.22855 DYNA EXTERN> -1890.03643 -3692.61750 0.00000 -2548.07098 0.00000 DYNA PRESS> 0.00000 -954.01721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867700 UPDECI: Nonbond update at step 867720 UPDECI: Nonbond update at step 867740 UPDECI: Nonbond update at step 867760 UPDECI: Nonbond update at step 867780 DYNA> 867800 1735.60000 -3792.64423 2081.18169 -5873.82592 305.02352 DYNA PROP> 20.92834 -3770.80474 2137.16036 21.83949 2048.57906 DYNA INTERN> 639.26230 922.45425 0.00000 388.76664 295.28485 DYNA EXTERN> -1869.03727 -3715.23045 0.00000 -2535.32623 0.00000 DYNA PRESS> 0.00000 -1365.71937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 867800 1735.60000 -3792.64423 2081.18169 -5873.82592 305.02352 DYNA PROP> 20.92834 -3772.42191 2137.16036 20.22232 2048.57906 DYNA INTERN> 639.26230 922.45425 0.00000 388.76664 295.28485 DYNA EXTERN> -1869.03727 -3715.23045 0.00000 -2535.32623 0.00000 DYNA PRESS> 0.00000 -1365.71937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867800 UPDECI: Nonbond update at step 867820 UPDECI: Nonbond update at step 867840 UPDECI: Nonbond update at step 867860 UPDECI: Nonbond update at step 867880 DYNA> 867900 1735.80000 -3791.23558 2076.83642 -5868.07201 304.38667 DYNA PROP> 20.92697 -3769.91195 2133.36461 21.32363 2162.20497 DYNA INTERN> 635.66577 931.32894 0.00000 394.03646 298.25345 DYNA EXTERN> -1880.50662 -3712.10139 0.00000 -2534.74861 0.00000 DYNA PRESS> 0.00000 -1441.46998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 867900 UPDECI: Nonbond update at step 867920 UPDECI: Nonbond update at step 867940 UPDECI: Nonbond update at step 867960 UPDECI: Nonbond update at step 867980 DYNA> 868000 1736.00000 -3788.71979 2051.57924 -5840.29903 300.68491 DYNA PROP> 21.31484 -3769.87918 2109.75365 18.84062 258.72727 DYNA INTERN> 670.75495 922.49343 0.00000 365.18435 299.46244 DYNA EXTERN> -1827.78127 -3754.68027 0.00000 -2515.73265 0.00000 DYNA PRESS> 0.00000 -172.48485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1736.00000 -3789.77750 2046.89484 -5836.67234 299.99835 AVER PROP> 21.28613 -3770.21467 2105.57332 19.56283 2130.21893 AVER INTERN> 665.29151 940.49621 0.00000 372.43095 301.97928 AVER EXTERN> -1860.90803 -3724.70288 0.00000 -2531.25939 0.00000 AVER PRESS> 0.00000 -1420.14596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1736.00000 1.16408 25.12266 25.65410 3.68204 FLUC PROP> 0.20627 0.56850 24.62091 1.05642 680.10642 FLUC INTERN> 17.41064 21.93149 0.00000 14.16694 11.28577 FLUC EXTERN> 14.84742 20.93883 0.00000 11.13551 0.00000 FLUC PRESS> 0.00000 453.40428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.36121715E-04 4.36121715E-04 E AT STEP 0 : -3770.4329 -3770.4329 CORR. COEFFICIENT : 0.22145386 0.22145386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 868000 1736.00000 -3788.71979 2051.57924 -5840.29903 300.68491 DYNA PROP> 21.31484 -3767.65622 2109.75365 21.06357 258.72727 DYNA INTERN> 670.75495 922.49343 0.00000 365.18435 299.46244 DYNA EXTERN> -1827.78127 -3754.68027 0.00000 -2515.73265 0.00000 DYNA PRESS> 0.00000 -172.48485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868000 UPDECI: Nonbond update at step 868020 UPDECI: Nonbond update at step 868040 UPDECI: Nonbond update at step 868060 UPDECI: Nonbond update at step 868080 DYNA> 868100 1736.20000 -3791.91335 2081.04700 -5872.96035 305.00378 DYNA PROP> 20.76637 -3769.80265 2136.22621 22.11069 2374.28314 DYNA INTERN> 649.05088 919.28006 0.00000 367.14973 292.51908 DYNA EXTERN> -1852.44878 -3712.43569 0.00000 -2536.07563 0.00000 DYNA PRESS> 0.00000 -1582.85543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868100 UPDECI: Nonbond update at step 868120 UPDECI: Nonbond update at step 868140 UPDECI: Nonbond update at step 868160 UPDECI: Nonbond update at step 868180 DYNA> 868200 1736.40000 -3788.23522 2056.43166 -5844.66687 301.39609 DYNA PROP> 21.56632 -3770.55582 2116.45030 17.67940 253.65874 DYNA INTERN> 649.85637 943.97571 0.00000 364.23814 280.70894 DYNA EXTERN> -1855.08245 -3686.77776 0.00000 -2541.58582 0.00000 DYNA PRESS> 0.00000 -169.10583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 868200 1736.40000 -3788.23522 2056.43166 -5844.66687 301.39609 DYNA PROP> 21.56632 -3771.13968 2116.45030 17.09553 253.65874 DYNA INTERN> 649.85637 943.97571 0.00000 364.23814 280.70894 DYNA EXTERN> -1855.08245 -3686.77776 0.00000 -2541.58582 0.00000 DYNA PRESS> 0.00000 -169.10583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868200 UPDECI: Nonbond update at step 868220 UPDECI: Nonbond update at step 868240 UPDECI: Nonbond update at step 868260 UPDECI: Nonbond update at step 868280 DYNA> 868300 1736.60000 -3788.66771 1980.10408 -5768.77179 290.20932 DYNA PROP> 21.60188 -3770.19842 2040.64053 18.46929 1451.73888 DYNA INTERN> 661.70737 993.99089 0.00000 374.41183 293.41613 DYNA EXTERN> -1854.54781 -3708.02455 0.00000 -2529.72564 0.00000 DYNA PRESS> 0.00000 -967.82592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868300 UPDECI: Nonbond update at step 868320 UPDECI: Nonbond update at step 868340 UPDECI: Nonbond update at step 868360 UPDECI: Nonbond update at step 868380 DYNA> 868400 1736.80000 -3791.50503 2074.50756 -5866.01259 304.04534 DYNA PROP> 21.11204 -3770.14069 2131.93009 21.36434 1038.92144 DYNA INTERN> 655.01342 932.61312 0.00000 361.31561 310.99269 DYNA EXTERN> -1869.62214 -3712.56135 0.00000 -2543.76394 0.00000 DYNA PRESS> 0.00000 -692.61429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 868400 1736.80000 -3791.50503 2074.50756 -5866.01259 304.04534 DYNA PROP> 21.11204 -3776.81537 2131.93009 14.68966 1038.92144 DYNA INTERN> 655.01342 932.61312 0.00000 361.31561 310.99269 DYNA EXTERN> -1869.62214 -3712.56135 0.00000 -2543.76394 0.00000 DYNA PRESS> 0.00000 -692.61429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868400 UPDECI: Nonbond update at step 868420 UPDECI: Nonbond update at step 868440 UPDECI: Nonbond update at step 868460 UPDECI: Nonbond update at step 868480 DYNA> 868500 1737.00000 -3787.94176 2036.36961 -5824.31137 298.45574 DYNA PROP> 21.69696 -3769.83591 2096.96069 18.10585 2449.07657 DYNA INTERN> 673.87645 950.96597 0.00000 366.88934 304.41393 DYNA EXTERN> -1836.66843 -3739.07653 0.00000 -2544.71209 0.00000 DYNA PRESS> 0.00000 -1632.71772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868500 UPDECI: Nonbond update at step 868520 UPDECI: Nonbond update at step 868540 UPDECI: Nonbond update at step 868560 UPDECI: Nonbond update at step 868580 DYNA> 868600 1737.20000 -3791.41120 2054.68929 -5846.10049 301.14073 DYNA PROP> 21.04209 -3770.42964 2112.19798 20.98156 1104.87818 DYNA INTERN> 642.50064 930.40386 0.00000 376.63728 288.53445 DYNA EXTERN> -1819.23096 -3726.42196 0.00000 -2538.52380 0.00000 DYNA PRESS> 0.00000 -736.58545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 868600 1737.20000 -3791.41120 2054.68929 -5846.10049 301.14073 DYNA PROP> 21.04209 -3775.21255 2112.19798 16.19866 1104.87818 DYNA INTERN> 642.50064 930.40386 0.00000 376.63728 288.53445 DYNA EXTERN> -1819.23096 -3726.42196 0.00000 -2538.52380 0.00000 DYNA PRESS> 0.00000 -736.58545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868600 UPDECI: Nonbond update at step 868620 UPDECI: Nonbond update at step 868640 UPDECI: Nonbond update at step 868660 UPDECI: Nonbond update at step 868680 DYNA> 868700 1737.40000 -3790.48640 2029.57266 -5820.05906 297.45957 DYNA PROP> 21.13041 -3770.06794 2088.19989 20.41845 2949.80468 DYNA INTERN> 670.28951 938.30966 0.00000 388.47166 301.62866 DYNA EXTERN> -1821.00661 -3747.89685 0.00000 -2549.85509 0.00000 DYNA PRESS> 0.00000 -1966.53645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868700 UPDECI: Nonbond update at step 868720 UPDECI: Nonbond update at step 868740 UPDECI: Nonbond update at step 868760 UPDECI: Nonbond update at step 868780 DYNA> 868800 1737.60000 -3789.95466 2026.81989 -5816.77456 297.05611 DYNA PROP> 21.40858 -3770.46648 2085.55141 19.48819 2421.81440 DYNA INTERN> 675.04462 958.50942 0.00000 369.46303 301.30761 DYNA EXTERN> -1868.77578 -3695.33936 0.00000 -2556.98409 0.00000 DYNA PRESS> 0.00000 -1614.54293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 868800 1737.60000 -3789.95466 2026.81989 -5816.77456 297.05611 DYNA PROP> 21.40858 -3771.00242 2085.55141 18.95225 2421.81440 DYNA INTERN> 675.04462 958.50942 0.00000 369.46303 301.30761 DYNA EXTERN> -1868.77578 -3695.33936 0.00000 -2556.98409 0.00000 DYNA PRESS> 0.00000 -1614.54293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868800 UPDECI: Nonbond update at step 868820 UPDECI: Nonbond update at step 868840 UPDECI: Nonbond update at step 868860 UPDECI: Nonbond update at step 868880 DYNA> 868900 1737.80000 -3791.21268 2063.79112 -5855.00380 302.47471 DYNA PROP> 20.98946 -3770.16136 2121.06981 21.05133 2212.50488 DYNA INTERN> 668.66406 939.64248 0.00000 369.84753 284.00270 DYNA EXTERN> -1825.82866 -3746.67227 0.00000 -2544.65965 0.00000 DYNA PRESS> 0.00000 -1475.00325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 868900 UPDECI: Nonbond update at step 868920 UPDECI: Nonbond update at step 868940 UPDECI: Nonbond update at step 868960 UPDECI: Nonbond update at step 868980 DYNA> 869000 1738.00000 -3788.81279 2039.52762 -5828.34041 298.91859 DYNA PROP> 21.51293 -3770.40844 2099.09068 18.40435 3245.33096 DYNA INTERN> 703.66771 932.82123 0.00000 368.09388 306.60085 DYNA EXTERN> -1834.95075 -3761.38088 0.00000 -2543.19244 0.00000 DYNA PRESS> 0.00000 -2163.55397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1738.00000 -3789.69082 2045.99105 -5835.68187 299.86589 AVER PROP> 21.27905 -3770.11453 2104.72461 19.57629 2122.33117 AVER INTERN> 665.11068 941.07744 0.00000 369.21225 301.04262 AVER EXTERN> -1848.60349 -3722.32287 0.00000 -2541.19851 0.00000 AVER PRESS> 0.00000 -1414.88745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1738.00000 1.04532 25.07559 25.67607 3.67515 FLUC PROP> 0.21239 0.23686 24.50838 1.10817 760.38611 FLUC INTERN> 17.41202 21.00386 0.00000 10.71042 11.61123 FLUC EXTERN> 18.65418 17.72318 0.00000 8.16911 0.00000 FLUC PRESS> 0.00000 506.92407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.07676083E-04 -3.07676083E-04 E AT STEP 0 : -3769.9605 -3769.9605 CORR. COEFFICIENT : -0.37498613 -0.37498613 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 869000 1738.00000 -3788.81279 2039.52762 -5828.34041 298.91859 DYNA PROP> 21.51293 -3770.67276 2099.09068 18.14003 3245.33096 DYNA INTERN> 703.66771 932.82123 0.00000 368.09388 306.60085 DYNA EXTERN> -1834.95075 -3761.38088 0.00000 -2543.19244 0.00000 DYNA PRESS> 0.00000 -2163.55397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869000 UPDECI: Nonbond update at step 869020 UPDECI: Nonbond update at step 869040 UPDECI: Nonbond update at step 869060 UPDECI: Nonbond update at step 869080 DYNA> 869100 1738.20000 -3788.27806 2054.04479 -5842.32285 301.04627 DYNA PROP> 21.05971 -3768.69862 2111.98319 19.57944 1886.29145 DYNA INTERN> 655.06918 978.20371 0.00000 366.12861 291.22019 DYNA EXTERN> -1837.78609 -3755.86436 0.00000 -2539.29410 0.00000 DYNA PRESS> 0.00000 -1257.52763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869100 UPDECI: Nonbond update at step 869120 UPDECI: Nonbond update at step 869140 UPDECI: Nonbond update at step 869160 UPDECI: Nonbond update at step 869180 DYNA> 869200 1738.40000 -3787.54770 2018.22210 -5805.76980 295.79600 DYNA PROP> 21.26920 -3768.41775 2076.66359 19.12995 1983.01197 DYNA INTERN> 668.84959 937.16143 0.00000 370.36649 313.73764 DYNA EXTERN> -1836.22710 -3714.58524 0.00000 -2545.07260 0.00000 DYNA PRESS> 0.00000 -1322.00798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 869200 1738.40000 -3787.54770 2018.22210 -5805.76980 295.79600 DYNA PROP> 21.26920 -3760.29000 2076.66359 27.25771 1983.01197 DYNA INTERN> 668.84959 937.16143 0.00000 370.36649 313.73764 DYNA EXTERN> -1836.22710 -3714.58524 0.00000 -2545.07260 0.00000 DYNA PRESS> 0.00000 -1322.00798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869200 UPDECI: Nonbond update at step 869220 UPDECI: Nonbond update at step 869240 UPDECI: Nonbond update at step 869260 UPDECI: Nonbond update at step 869280 DYNA> 869300 1738.60000 -3786.69523 2075.73685 -5862.43209 304.22551 DYNA PROP> 21.20375 -3766.91944 2134.11730 19.77579 470.49950 DYNA INTERN> 644.52843 928.32423 0.00000 363.71519 298.28605 DYNA EXTERN> -1860.84646 -3722.71425 0.00000 -2513.72527 0.00000 DYNA PRESS> 0.00000 -313.66633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869300 UPDECI: Nonbond update at step 869320 UPDECI: Nonbond update at step 869340 UPDECI: Nonbond update at step 869360 UPDECI: Nonbond update at step 869380 DYNA> 869400 1738.80000 -3786.02251 2049.79066 -5835.81317 300.42277 DYNA PROP> 21.51474 -3766.83992 2109.42002 19.18259 1612.17752 DYNA INTERN> 684.39492 932.81879 0.00000 368.08030 296.94720 DYNA EXTERN> -1875.92321 -3727.75110 0.00000 -2514.38006 0.00000 DYNA PRESS> 0.00000 -1074.78501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 869400 1738.80000 -3786.02251 2049.79066 -5835.81317 300.42277 DYNA PROP> 21.51474 -3764.69035 2109.42002 21.33216 1612.17752 DYNA INTERN> 684.39492 932.81879 0.00000 368.08030 296.94720 DYNA EXTERN> -1875.92321 -3727.75110 0.00000 -2514.38006 0.00000 DYNA PRESS> 0.00000 -1074.78501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869400 UPDECI: Nonbond update at step 869420 UPDECI: Nonbond update at step 869440 UPDECI: Nonbond update at step 869460 UPDECI: Nonbond update at step 869480 DYNA> 869500 1739.00000 -3789.04266 2094.99640 -5884.03906 307.04824 DYNA PROP> 20.98650 -3767.77903 2152.32466 21.26363 2723.09929 DYNA INTERN> 688.76422 897.89925 0.00000 369.06210 293.59841 DYNA EXTERN> -1836.26857 -3769.90698 0.00000 -2527.18749 0.00000 DYNA PRESS> 0.00000 -1815.39953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869500 UPDECI: Nonbond update at step 869520 UPDECI: Nonbond update at step 869540 UPDECI: Nonbond update at step 869560 UPDECI: Nonbond update at step 869580 DYNA> 869600 1739.20000 -3788.00392 2048.29338 -5836.29731 300.20333 DYNA PROP> 21.28531 -3768.33963 2106.99955 19.66429 2148.22981 DYNA INTERN> 679.53377 923.20046 0.00000 374.45246 306.35420 DYNA EXTERN> -1856.04996 -3731.97847 0.00000 -2531.80977 0.00000 DYNA PRESS> 0.00000 -1432.15321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 869600 1739.20000 -3788.00392 2048.29338 -5836.29731 300.20333 DYNA PROP> 21.28531 -3766.22353 2106.99955 21.78039 2148.22981 DYNA INTERN> 679.53377 923.20046 0.00000 374.45246 306.35420 DYNA EXTERN> -1856.04996 -3731.97847 0.00000 -2531.80977 0.00000 DYNA PRESS> 0.00000 -1432.15321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869600 UPDECI: Nonbond update at step 869620 UPDECI: Nonbond update at step 869640 UPDECI: Nonbond update at step 869660 UPDECI: Nonbond update at step 869680 DYNA> 869700 1739.40000 -3787.31332 2062.10755 -5849.42088 302.22797 DYNA PROP> 21.29806 -3768.42234 2121.37949 18.89099 2690.37993 DYNA INTERN> 660.90570 957.39288 0.00000 340.87217 317.94174 DYNA EXTERN> -1858.92030 -3736.64038 0.00000 -2530.97269 0.00000 DYNA PRESS> 0.00000 -1793.58662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869700 UPDECI: Nonbond update at step 869720 UPDECI: Nonbond update at step 869740 UPDECI: Nonbond update at step 869760 UPDECI: Nonbond update at step 869780 DYNA> 869800 1739.60000 -3786.72695 2066.37952 -5853.10647 302.85408 DYNA PROP> 21.33063 -3767.69019 2125.19681 19.03675 2703.94217 DYNA INTERN> 690.36793 931.17185 0.00000 380.64528 296.39633 DYNA EXTERN> -1900.72898 -3717.20613 0.00000 -2533.75274 0.00000 DYNA PRESS> 0.00000 -1802.62811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 869800 1739.60000 -3786.72695 2066.37952 -5853.10647 302.85408 DYNA PROP> 21.33063 -3771.31721 2125.19681 15.40973 2703.94217 DYNA INTERN> 690.36793 931.17185 0.00000 380.64528 296.39633 DYNA EXTERN> -1900.72898 -3717.20613 0.00000 -2533.75274 0.00000 DYNA PRESS> 0.00000 -1802.62811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869800 UPDECI: Nonbond update at step 869820 UPDECI: Nonbond update at step 869840 UPDECI: Nonbond update at step 869860 UPDECI: Nonbond update at step 869880 DYNA> 869900 1739.80000 -3787.41062 2008.93264 -5796.34326 294.43451 DYNA PROP> 21.22661 -3767.57830 2066.70606 19.83232 1731.12335 DYNA INTERN> 669.59954 960.71715 0.00000 391.96110 310.10722 DYNA EXTERN> -1895.77150 -3697.45013 0.00000 -2535.50665 0.00000 DYNA PRESS> 0.00000 -1154.08223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 869900 UPDECI: Nonbond update at step 869920 UPDECI: Nonbond update at step 869940 UPDECI: Nonbond update at step 869960 UPDECI: Nonbond update at step 869980 DYNA> 870000 1740.00000 -3786.16786 2054.71842 -5840.88628 301.14500 DYNA PROP> 21.47319 -3767.89567 2114.03579 18.27219 3291.83532 DYNA INTERN> 681.47345 918.84878 0.00000 375.90279 309.19712 DYNA EXTERN> -1863.18413 -3733.97460 0.00000 -2529.14969 0.00000 DYNA PRESS> 0.00000 -2194.55688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1740.00000 -3787.36755 2048.20561 -5835.57316 300.19046 AVER PROP> 21.26585 -3767.84413 2106.78031 19.52341 2088.33544 AVER INTERN> 670.26512 941.88300 0.00000 368.69971 304.70374 AVER EXTERN> -1861.97428 -3729.48009 0.00000 -2529.67036 0.00000 AVER PRESS> 0.00000 -1392.22363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1740.00000 1.24116 26.16839 26.77907 3.83531 FLUC PROP> 0.22222 0.75861 25.64283 1.10421 831.82229 FLUC INTERN> 19.02135 21.87638 0.00000 12.47842 12.52450 FLUC EXTERN> 29.31745 26.62451 0.00000 10.16269 0.00000 FLUC PRESS> 0.00000 554.54820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.21946797E-03 1.21946797E-03 E AT STEP 0 : -3768.4545 -3768.4545 CORR. COEFFICIENT : 0.46404784 0.46404784 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 870000 1740.00000 -3786.16786 2054.71842 -5840.88628 301.14500 DYNA PROP> 21.47319 -3770.16329 2114.03579 16.00456 3291.83532 DYNA INTERN> 681.47345 918.84878 0.00000 375.90279 309.19712 DYNA EXTERN> -1863.18413 -3733.97460 0.00000 -2529.14969 0.00000 DYNA PRESS> 0.00000 -2194.55688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870000 UPDECI: Nonbond update at step 870020 UPDECI: Nonbond update at step 870040 UPDECI: Nonbond update at step 870060 UPDECI: Nonbond update at step 870080 DYNA> 870100 1740.20000 -3786.50712 2050.92737 -5837.43449 300.58937 DYNA PROP> 21.34787 -3767.67586 2109.75963 18.83127 1383.94176 DYNA INTERN> 668.60775 956.93643 0.00000 368.83596 314.94233 DYNA EXTERN> -1916.68420 -3700.73963 0.00000 -2529.33313 0.00000 DYNA PRESS> 0.00000 -922.62784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870100 UPDECI: Nonbond update at step 870120 UPDECI: Nonbond update at step 870140 UPDECI: Nonbond update at step 870160 UPDECI: Nonbond update at step 870180 DYNA> 870200 1740.40000 -3786.88760 2033.07346 -5819.96106 297.97265 DYNA PROP> 21.37169 -3768.08234 2092.35580 18.80526 3743.63399 DYNA INTERN> 708.67208 932.88312 0.00000 360.00554 312.05198 DYNA EXTERN> -1875.21584 -3722.62808 0.00000 -2535.72985 0.00000 DYNA PRESS> 0.00000 -2495.75599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 870200 1740.40000 -3786.88760 2033.07346 -5819.96106 297.97265 DYNA PROP> 21.37169 -3761.36564 2092.35580 25.52196 3743.63399 DYNA INTERN> 708.67208 932.88312 0.00000 360.00554 312.05198 DYNA EXTERN> -1875.21584 -3722.62808 0.00000 -2535.72985 0.00000 DYNA PRESS> 0.00000 -2495.75599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870200 UPDECI: Nonbond update at step 870220 UPDECI: Nonbond update at step 870240 UPDECI: Nonbond update at step 870260 UPDECI: Nonbond update at step 870280 DYNA> 870300 1740.60000 -3788.05213 2085.07252 -5873.12465 305.59377 DYNA PROP> 21.03479 -3767.04809 2142.68868 21.00404 2575.87808 DYNA INTERN> 665.15931 948.82021 0.00000 363.53565 295.34903 DYNA EXTERN> -1889.92146 -3729.13369 0.00000 -2526.93369 0.00000 DYNA PRESS> 0.00000 -1717.25205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870300 UPDECI: Nonbond update at step 870320 UPDECI: Nonbond update at step 870340 UPDECI: Nonbond update at step 870360 UPDECI: Nonbond update at step 870380 DYNA> 870400 1740.80000 -3788.10133 2046.90353 -5835.00486 299.99962 DYNA PROP> 21.26854 -3768.11378 2105.20256 19.98755 2256.07097 DYNA INTERN> 676.11125 924.56783 0.00000 358.49264 297.80874 DYNA EXTERN> -1821.25711 -3734.09157 0.00000 -2536.63664 0.00000 DYNA PRESS> 0.00000 -1504.04732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 870400 1740.80000 -3788.10133 2046.90353 -5835.00486 299.99962 DYNA PROP> 21.26854 -3775.14212 2105.20256 12.95921 2256.07097 DYNA INTERN> 676.11125 924.56783 0.00000 358.49264 297.80874 DYNA EXTERN> -1821.25711 -3734.09157 0.00000 -2536.63664 0.00000 DYNA PRESS> 0.00000 -1504.04732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870400 UPDECI: Nonbond update at step 870420 UPDECI: Nonbond update at step 870440 UPDECI: Nonbond update at step 870460 UPDECI: Nonbond update at step 870480 DYNA> 870500 1741.00000 -3786.26133 2073.52957 -5859.79090 303.90201 DYNA PROP> 21.60466 -3767.91771 2133.80060 18.34362 2214.60277 DYNA INTERN> 653.53893 974.54837 0.00000 361.77312 290.30596 DYNA EXTERN> -1889.21263 -3714.71039 0.00000 -2536.03425 0.00000 DYNA PRESS> 0.00000 -1476.40185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870500 UPDECI: Nonbond update at step 870520 UPDECI: Nonbond update at step 870540 UPDECI: Nonbond update at step 870560 UPDECI: Nonbond update at step 870580 DYNA> 870600 1741.20000 -3787.11217 2012.36843 -5799.48060 294.93807 DYNA PROP> 21.25052 -3767.59212 2071.59576 19.52006 1317.55458 DYNA INTERN> 663.32820 962.19972 0.00000 342.86332 328.84994 DYNA EXTERN> -1851.95939 -3726.35210 0.00000 -2518.41030 0.00000 DYNA PRESS> 0.00000 -878.36972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 870600 1741.20000 -3787.11217 2012.36843 -5799.48060 294.93807 DYNA PROP> 21.25052 -3774.02569 2071.59576 13.08648 1317.55458 DYNA INTERN> 663.32820 962.19972 0.00000 342.86332 328.84994 DYNA EXTERN> -1851.95939 -3726.35210 0.00000 -2518.41030 0.00000 DYNA PRESS> 0.00000 -878.36972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870600 UPDECI: Nonbond update at step 870620 UPDECI: Nonbond update at step 870640 UPDECI: Nonbond update at step 870660 UPDECI: Nonbond update at step 870680 DYNA> 870700 1741.40000 -3788.67073 2104.55538 -5893.22611 308.44923 DYNA PROP> 20.80280 -3766.61620 2160.94999 22.05453 2578.09631 DYNA INTERN> 653.57363 930.19585 0.00000 359.73564 287.54715 DYNA EXTERN> -1899.16492 -3690.02320 0.00000 -2535.09026 0.00000 DYNA PRESS> 0.00000 -1718.73087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870700 UPDECI: Nonbond update at step 870720 UPDECI: Nonbond update at step 870740 UPDECI: Nonbond update at step 870760 UPDECI: Nonbond update at step 870780 DYNA> 870800 1741.60000 -3786.98710 2061.15131 -5848.13841 302.08782 DYNA PROP> 21.07993 -3766.01763 2118.76928 20.96946 1902.54155 DYNA INTERN> 679.31985 910.73062 0.00000 371.57609 298.54285 DYNA EXTERN> -1840.59320 -3756.02812 0.00000 -2511.68650 0.00000 DYNA PRESS> 0.00000 -1268.36103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 870800 1741.60000 -3786.98710 2061.15131 -5848.13841 302.08782 DYNA PROP> 21.07993 -3758.82283 2118.76928 28.16426 1902.54155 DYNA INTERN> 679.31985 910.73062 0.00000 371.57609 298.54285 DYNA EXTERN> -1840.59320 -3756.02812 0.00000 -2511.68650 0.00000 DYNA PRESS> 0.00000 -1268.36103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870800 UPDECI: Nonbond update at step 870820 UPDECI: Nonbond update at step 870840 UPDECI: Nonbond update at step 870860 UPDECI: Nonbond update at step 870880 DYNA> 870900 1741.80000 -3784.56873 2023.17527 -5807.74400 296.52195 DYNA PROP> 21.49539 -3766.09936 2083.35763 18.46937 2090.27495 DYNA INTERN> 684.28155 950.74852 0.00000 365.27921 289.00942 DYNA EXTERN> -1831.48087 -3739.62865 0.00000 -2525.95317 0.00000 DYNA PRESS> 0.00000 -1393.51663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 870900 UPDECI: Nonbond update at step 870920 UPDECI: Nonbond update at step 870940 UPDECI: Nonbond update at step 870960 UPDECI: Nonbond update at step 870980 DYNA> 871000 1742.00000 -3785.44951 2069.51046 -5854.95997 303.31296 DYNA PROP> 21.33718 -3766.27892 2128.45071 19.17059 3104.29729 DYNA INTERN> 669.86341 963.47295 0.00000 384.37140 309.13887 DYNA EXTERN> -1903.75388 -3746.35865 0.00000 -2531.69407 0.00000 DYNA PRESS> 0.00000 -2069.53152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1742.00000 -3786.82946 2047.30251 -5834.13197 300.05810 AVER PROP> 21.27591 -3767.24811 2106.04280 19.58135 2056.36225 AVER INTERN> 667.99598 947.19662 0.00000 365.29233 299.65993 AVER EXTERN> -1866.45306 -3720.24434 0.00000 -2527.57942 0.00000 AVER PRESS> 0.00000 -1370.90817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1742.00000 1.35456 25.83347 26.48738 3.78622 FLUC PROP> 0.23957 0.70630 25.12270 1.27043 876.56473 FLUC INTERN> 18.91805 19.69297 0.00000 10.91451 12.82355 FLUC EXTERN> 20.37076 18.72869 0.00000 6.57988 0.00000 FLUC PRESS> 0.00000 584.37649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.00958732E-03 2.00958732E-03 E AT STEP 0 : -3768.2539 -3768.2539 CORR. COEFFICIENT : 0.82135272 0.82135272 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 871000 1742.00000 -3785.44951 2069.51046 -5854.95997 303.31296 DYNA PROP> 21.33718 -3765.46833 2128.45071 19.98118 3104.29729 DYNA INTERN> 669.86341 963.47295 0.00000 384.37140 309.13887 DYNA EXTERN> -1903.75388 -3746.35865 0.00000 -2531.69407 0.00000 DYNA PRESS> 0.00000 -2069.53152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871000 UPDECI: Nonbond update at step 871020 UPDECI: Nonbond update at step 871040 UPDECI: Nonbond update at step 871060 UPDECI: Nonbond update at step 871080 DYNA> 871100 1742.20000 -3785.38584 2052.68615 -5838.07199 300.84714 DYNA PROP> 21.47928 -3766.29289 2112.21937 19.09295 1209.78782 DYNA INTERN> 660.93889 935.18073 0.00000 398.96164 326.15111 DYNA EXTERN> -1885.61532 -3737.65860 0.00000 -2536.03045 0.00000 DYNA PRESS> 0.00000 -806.52522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871100 UPDECI: Nonbond update at step 871120 UPDECI: Nonbond update at step 871140 UPDECI: Nonbond update at step 871160 UPDECI: Nonbond update at step 871180 DYNA> 871200 1742.40000 -3784.79482 2040.28958 -5825.08440 299.03027 DYNA PROP> 21.57804 -3766.38554 2100.16460 18.40928 1848.29984 DYNA INTERN> 681.52713 920.98660 0.00000 368.65759 304.92100 DYNA EXTERN> -1844.70976 -3723.21467 0.00000 -2533.25228 0.00000 DYNA PRESS> 0.00000 -1232.19990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 871200 1742.40000 -3784.79482 2040.28958 -5825.08440 299.03027 DYNA PROP> 21.57804 -3765.96301 2100.16460 18.83181 1848.29984 DYNA INTERN> 681.52713 920.98660 0.00000 368.65759 304.92100 DYNA EXTERN> -1844.70976 -3723.21467 0.00000 -2533.25228 0.00000 DYNA PRESS> 0.00000 -1232.19990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871200 UPDECI: Nonbond update at step 871220 UPDECI: Nonbond update at step 871240 UPDECI: Nonbond update at step 871260 UPDECI: Nonbond update at step 871280 DYNA> 871300 1742.60000 -3786.08391 2046.23691 -5832.32082 299.90192 DYNA PROP> 21.43053 -3766.44025 2105.17269 19.64366 3634.86600 DYNA INTERN> 712.67032 919.88655 0.00000 382.76134 300.93036 DYNA EXTERN> -1866.37995 -3738.33207 0.00000 -2543.85738 0.00000 DYNA PRESS> 0.00000 -2423.24400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871300 UPDECI: Nonbond update at step 871320 UPDECI: Nonbond update at step 871340 UPDECI: Nonbond update at step 871360 UPDECI: Nonbond update at step 871380 DYNA> 871400 1742.80000 -3786.39068 2047.31864 -5833.70932 300.06046 DYNA PROP> 21.54197 -3766.82368 2106.34490 19.56700 1597.92036 DYNA INTERN> 666.27436 938.16022 0.00000 357.90561 302.75821 DYNA EXTERN> -1827.31288 -3727.19575 0.00000 -2544.29908 0.00000 DYNA PRESS> 0.00000 -1065.28024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 871400 1742.80000 -3786.39068 2047.31864 -5833.70932 300.06046 DYNA PROP> 21.54197 -3770.18484 2106.34490 16.20584 1597.92036 DYNA INTERN> 666.27436 938.16022 0.00000 357.90561 302.75821 DYNA EXTERN> -1827.31288 -3727.19575 0.00000 -2544.29908 0.00000 DYNA PRESS> 0.00000 -1065.28024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871400 UPDECI: Nonbond update at step 871420 UPDECI: Nonbond update at step 871440 UPDECI: Nonbond update at step 871460 UPDECI: Nonbond update at step 871480 DYNA> 871500 1743.00000 -3787.06270 2047.25090 -5834.31360 300.05054 DYNA PROP> 21.21969 -3766.90211 2105.18155 20.16059 2106.70222 DYNA INTERN> 697.74842 892.28495 0.00000 381.63039 294.16735 DYNA EXTERN> -1831.48851 -3726.02544 0.00000 -2542.63076 0.00000 DYNA PRESS> 0.00000 -1404.46814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871500 UPDECI: Nonbond update at step 871520 UPDECI: Nonbond update at step 871540 UPDECI: Nonbond update at step 871560 UPDECI: Nonbond update at step 871580 DYNA> 871600 1743.20000 -3784.60781 2007.24458 -5791.85240 294.18710 DYNA PROP> 21.50752 -3767.74782 2067.97344 16.85999 3171.94386 DYNA INTERN> 678.69088 974.99238 0.00000 385.08704 293.05106 DYNA EXTERN> -1862.86113 -3708.85786 0.00000 -2551.95477 0.00000 DYNA PRESS> 0.00000 -2114.62924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 871600 1743.20000 -3784.60781 2007.24458 -5791.85240 294.18710 DYNA PROP> 21.50752 -3774.43253 2067.97344 10.17528 3171.94386 DYNA INTERN> 678.69088 974.99238 0.00000 385.08704 293.05106 DYNA EXTERN> -1862.86113 -3708.85786 0.00000 -2551.95477 0.00000 DYNA PRESS> 0.00000 -2114.62924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871600 UPDECI: Nonbond update at step 871620 UPDECI: Nonbond update at step 871640 UPDECI: Nonbond update at step 871660 UPDECI: Nonbond update at step 871680 DYNA> 871700 1743.40000 -3786.01879 2048.61443 -5834.63322 300.25038 DYNA PROP> 21.36459 -3768.22559 2108.85760 17.79319 1134.92568 DYNA INTERN> 657.84327 968.47845 0.00000 348.21341 288.23327 DYNA EXTERN> -1806.63846 -3753.16385 0.00000 -2537.59931 0.00000 DYNA PRESS> 0.00000 -756.61712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871700 UPDECI: Nonbond update at step 871720 UPDECI: Nonbond update at step 871740 UPDECI: Nonbond update at step 871760 UPDECI: Nonbond update at step 871780 DYNA> 871800 1743.60000 -3788.85178 2042.18398 -5831.03576 299.30792 DYNA PROP> 21.01306 -3768.54733 2100.43464 20.30445 1198.62429 DYNA INTERN> 636.46822 976.07101 0.00000 369.41511 298.24475 DYNA EXTERN> -1851.52198 -3707.78622 0.00000 -2551.92666 0.00000 DYNA PRESS> 0.00000 -799.08286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 871800 1743.60000 -3788.85178 2042.18398 -5831.03576 299.30792 DYNA PROP> 21.01306 -3770.21028 2100.43464 18.64150 1198.62429 DYNA INTERN> 636.46822 976.07101 0.00000 369.41511 298.24475 DYNA EXTERN> -1851.52198 -3707.78622 0.00000 -2551.92666 0.00000 DYNA PRESS> 0.00000 -799.08286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871800 UPDECI: Nonbond update at step 871820 UPDECI: Nonbond update at step 871840 UPDECI: Nonbond update at step 871860 UPDECI: Nonbond update at step 871880 DYNA> 871900 1743.80000 -3787.55976 1987.96200 -5775.52176 291.36100 DYNA PROP> 21.68269 -3769.11687 2048.50812 18.44290 1494.49709 DYNA INTERN> 674.21087 983.94289 0.00000 345.21977 319.03789 DYNA EXTERN> -1840.36692 -3690.20747 0.00000 -2567.35880 0.00000 DYNA PRESS> 0.00000 -996.33139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 871900 UPDECI: Nonbond update at step 871920 UPDECI: Nonbond update at step 871940 UPDECI: Nonbond update at step 871960 UPDECI: Nonbond update at step 871980 DYNA> 872000 1744.00000 -3788.31606 2063.41748 -5851.73354 302.41995 DYNA PROP> 21.17610 -3768.25410 2122.68047 20.06196 1393.89059 DYNA INTERN> 658.81127 966.60205 0.00000 365.04237 284.04320 DYNA EXTERN> -1829.07676 -3737.30581 0.00000 -2559.84987 0.00000 DYNA PRESS> 0.00000 -929.26039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1744.00000 -3787.00131 2048.46299 -5835.46430 300.22818 AVER PROP> 21.33415 -3767.36556 2107.36691 19.63575 2159.45799 AVER INTERN> 668.40874 941.73100 0.00000 368.84085 302.15741 AVER EXTERN> -1848.49460 -3722.23966 0.00000 -2545.86804 0.00000 AVER PRESS> 0.00000 -1439.63866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1744.00000 1.51233 25.15718 25.64977 3.68710 FLUC PROP> 0.22499 1.04170 24.55762 1.14003 722.27368 FLUC INTERN> 19.38620 23.58826 0.00000 13.16440 12.93464 FLUC EXTERN> 19.59125 21.10283 0.00000 11.16286 0.00000 FLUC PRESS> 0.00000 481.51579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.42265526E-03 -3.42265526E-03 E AT STEP 0 : -3765.6525 -3765.6525 CORR. COEFFICIENT : -0.94847981 -0.94847981 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 872000 1744.00000 -3788.31606 2063.41748 -5851.73354 302.41995 DYNA PROP> 21.17610 -3767.42973 2122.68047 20.88633 1393.89059 DYNA INTERN> 658.81127 966.60205 0.00000 365.04237 284.04320 DYNA EXTERN> -1829.07676 -3737.30581 0.00000 -2559.84987 0.00000 DYNA PRESS> 0.00000 -929.26039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872000 UPDECI: Nonbond update at step 872020 UPDECI: Nonbond update at step 872040 UPDECI: Nonbond update at step 872060 UPDECI: Nonbond update at step 872080 DYNA> 872100 1744.20000 -3787.01467 2051.82587 -5838.84054 300.72106 DYNA PROP> 21.43300 -3767.61097 2111.12507 19.40370 1953.54903 DYNA INTERN> 652.95292 980.36461 0.00000 349.68712 291.04023 DYNA EXTERN> -1822.60637 -3739.91018 0.00000 -2550.36887 0.00000 DYNA PRESS> 0.00000 -1302.36602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872100 UPDECI: Nonbond update at step 872120 UPDECI: Nonbond update at step 872140 UPDECI: Nonbond update at step 872160 UPDECI: Nonbond update at step 872180 DYNA> 872200 1744.40000 -3785.96199 2030.24752 -5816.20952 297.55848 DYNA PROP> 21.55747 -3767.53656 2090.20164 18.42543 2272.02102 DYNA INTERN> 688.26134 941.99200 0.00000 350.58056 297.17154 DYNA EXTERN> -1806.04200 -3724.38862 0.00000 -2563.78434 0.00000 DYNA PRESS> 0.00000 -1514.68068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 872200 1744.40000 -3785.96199 2030.24752 -5816.20952 297.55848 DYNA PROP> 21.55747 -3764.54766 2090.20164 21.41434 2272.02102 DYNA INTERN> 688.26134 941.99200 0.00000 350.58056 297.17154 DYNA EXTERN> -1806.04200 -3724.38862 0.00000 -2563.78434 0.00000 DYNA PRESS> 0.00000 -1514.68068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872200 UPDECI: Nonbond update at step 872220 UPDECI: Nonbond update at step 872240 UPDECI: Nonbond update at step 872260 UPDECI: Nonbond update at step 872280 DYNA> 872300 1744.60000 -3784.37428 1998.10976 -5782.48404 292.84828 DYNA PROP> 21.77150 -3766.96096 2059.13193 17.41332 2652.50394 DYNA INTERN> 699.77798 971.10417 0.00000 362.30136 291.68882 DYNA EXTERN> -1850.49748 -3702.25847 0.00000 -2554.60042 0.00000 DYNA PRESS> 0.00000 -1768.33596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872300 UPDECI: Nonbond update at step 872320 UPDECI: Nonbond update at step 872340 UPDECI: Nonbond update at step 872360 UPDECI: Nonbond update at step 872380 DYNA> 872400 1744.80000 -3784.99827 2026.17902 -5811.17729 296.96218 DYNA PROP> 21.67962 -3765.57434 2085.80671 19.42393 1872.57933 DYNA INTERN> 715.30166 945.49577 0.00000 365.02017 277.89333 DYNA EXTERN> -1825.96822 -3751.09200 0.00000 -2537.82799 0.00000 DYNA PRESS> 0.00000 -1248.38622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 872400 1744.80000 -3784.99827 2026.17902 -5811.17729 296.96218 DYNA PROP> 21.67962 -3758.26862 2085.80671 26.72965 1872.57933 DYNA INTERN> 715.30166 945.49577 0.00000 365.02017 277.89333 DYNA EXTERN> -1825.96822 -3751.09200 0.00000 -2537.82799 0.00000 DYNA PRESS> 0.00000 -1248.38622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872400 UPDECI: Nonbond update at step 872420 UPDECI: Nonbond update at step 872440 UPDECI: Nonbond update at step 872460 UPDECI: Nonbond update at step 872480 DYNA> 872500 1745.00000 -3785.61453 2028.29396 -5813.90849 297.27216 DYNA PROP> 21.34933 -3765.90313 2086.71890 19.71141 2334.06272 DYNA INTERN> 671.62801 954.80700 0.00000 353.50497 302.80022 DYNA EXTERN> -1834.67275 -3723.46892 0.00000 -2538.50701 0.00000 DYNA PRESS> 0.00000 -1556.04182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872500 UPDECI: Nonbond update at step 872520 UPDECI: Nonbond update at step 872540 UPDECI: Nonbond update at step 872560 UPDECI: Nonbond update at step 872580 DYNA> 872600 1745.20000 -3786.09572 2080.31851 -5866.41423 304.89701 DYNA PROP> 21.40352 -3765.59725 2138.65322 20.49847 1781.05742 DYNA INTERN> 677.61287 915.26182 0.00000 374.83260 297.10765 DYNA EXTERN> -1830.23272 -3762.44845 0.00000 -2538.54800 0.00000 DYNA PRESS> 0.00000 -1187.37162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 872600 1745.20000 -3786.09572 2080.31851 -5866.41423 304.89701 DYNA PROP> 21.40352 -3762.35721 2138.65322 23.73851 1781.05742 DYNA INTERN> 677.61287 915.26182 0.00000 374.83260 297.10765 DYNA EXTERN> -1830.23272 -3762.44845 0.00000 -2538.54800 0.00000 DYNA PRESS> 0.00000 -1187.37162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872600 UPDECI: Nonbond update at step 872620 UPDECI: Nonbond update at step 872640 UPDECI: Nonbond update at step 872660 UPDECI: Nonbond update at step 872680 DYNA> 872700 1745.40000 -3787.07853 2049.50821 -5836.58673 300.38137 DYNA PROP> 21.33685 -3765.63568 2107.02806 21.44284 1778.43870 DYNA INTERN> 663.63326 942.61129 0.00000 385.86586 301.82334 DYNA EXTERN> -1832.54161 -3757.65654 0.00000 -2540.32234 0.00000 DYNA PRESS> 0.00000 -1185.62580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872700 UPDECI: Nonbond update at step 872720 UPDECI: Nonbond update at step 872740 UPDECI: Nonbond update at step 872760 UPDECI: Nonbond update at step 872780 DYNA> 872800 1745.60000 -3785.71535 2063.61629 -5849.33164 302.44909 DYNA PROP> 21.12616 -3764.95664 2121.75570 20.75871 2518.35452 DYNA INTERN> 688.06647 917.80280 0.00000 364.42082 283.19573 DYNA EXTERN> -1839.09196 -3731.17365 0.00000 -2532.55185 0.00000 DYNA PRESS> 0.00000 -1678.90301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 872800 1745.60000 -3785.71535 2063.61629 -5849.33164 302.44909 DYNA PROP> 21.12616 -3766.09156 2121.75570 19.62379 2518.35452 DYNA INTERN> 688.06647 917.80280 0.00000 364.42082 283.19573 DYNA EXTERN> -1839.09196 -3731.17365 0.00000 -2532.55185 0.00000 DYNA PRESS> 0.00000 -1678.90301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872800 UPDECI: Nonbond update at step 872820 UPDECI: Nonbond update at step 872840 UPDECI: Nonbond update at step 872860 UPDECI: Nonbond update at step 872880 DYNA> 872900 1745.80000 -3785.32040 2063.08543 -5848.40583 302.37129 DYNA PROP> 21.10948 -3764.81455 2121.16044 20.50585 840.44850 DYNA INTERN> 634.57157 924.11556 0.00000 378.57905 307.98611 DYNA EXTERN> -1826.94870 -3730.36779 0.00000 -2536.34163 0.00000 DYNA PRESS> 0.00000 -560.29900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 872900 UPDECI: Nonbond update at step 872920 UPDECI: Nonbond update at step 872940 UPDECI: Nonbond update at step 872960 UPDECI: Nonbond update at step 872980 DYNA> 873000 1746.00000 -3786.99860 2082.78724 -5869.78584 305.25884 DYNA PROP> 20.87989 -3764.93216 2138.90886 22.06644 1471.94924 DYNA INTERN> 663.38221 905.73988 0.00000 384.85925 307.83867 DYNA EXTERN> -1869.39052 -3726.93253 0.00000 -2535.28281 0.00000 DYNA PRESS> 0.00000 -981.29950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1746.00000 -3785.82752 2051.60729 -5837.43481 300.68902 AVER PROP> 21.39056 -3766.16601 2110.58721 19.66151 2097.70308 AVER INTERN> 674.89626 941.53868 0.00000 363.78836 299.83310 AVER EXTERN> -1836.25589 -3736.84495 0.00000 -2544.39039 0.00000 AVER PRESS> 0.00000 -1398.46872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1746.00000 1.44372 23.54957 24.37970 3.45149 FLUC PROP> 0.22127 1.00453 22.91276 1.14206 764.02499 FLUC INTERN> 18.55252 19.92932 0.00000 12.11144 10.86042 FLUC EXTERN> 18.75713 18.55246 0.00000 9.55547 0.00000 FLUC PRESS> 0.00000 509.34999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.23498843E-03 3.23498843E-03 E AT STEP 0 : -3767.7851 -3767.7851 CORR. COEFFICIENT : 0.92965084 0.92965084 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 873000 1746.00000 -3786.99860 2082.78724 -5869.78584 305.25884 DYNA PROP> 20.87989 -3764.36554 2138.90886 22.63306 1471.94924 DYNA INTERN> 663.38221 905.73988 0.00000 384.85925 307.83867 DYNA EXTERN> -1869.39052 -3726.93253 0.00000 -2535.28281 0.00000 DYNA PRESS> 0.00000 -981.29950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873000 UPDECI: Nonbond update at step 873020 UPDECI: Nonbond update at step 873040 UPDECI: Nonbond update at step 873060 UPDECI: Nonbond update at step 873080 DYNA> 873100 1746.20000 -3783.98226 2052.00453 -5835.98680 300.74724 DYNA PROP> 21.28852 -3764.68380 2110.81517 19.29846 1637.72596 DYNA INTERN> 665.84825 935.40710 0.00000 372.07933 301.33671 DYNA EXTERN> -1869.72887 -3708.73368 0.00000 -2532.19564 0.00000 DYNA PRESS> 0.00000 -1091.81730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873100 UPDECI: Nonbond update at step 873120 UPDECI: Nonbond update at step 873140 UPDECI: Nonbond update at step 873160 UPDECI: Nonbond update at step 873180 DYNA> 873200 1746.40000 -3783.88914 2063.28351 -5847.17265 302.40032 DYNA PROP> 21.32353 -3764.21466 2121.80459 19.67447 2822.99929 DYNA INTERN> 654.56721 923.69563 0.00000 370.92988 329.31059 DYNA EXTERN> -1848.14523 -3756.56362 0.00000 -2520.96711 0.00000 DYNA PRESS> 0.00000 -1881.99953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 873200 1746.40000 -3783.88914 2063.28351 -5847.17265 302.40032 DYNA PROP> 21.32353 -3767.59079 2121.80459 16.29835 2822.99929 DYNA INTERN> 654.56721 923.69563 0.00000 370.92988 329.31059 DYNA EXTERN> -1848.14523 -3756.56362 0.00000 -2520.96711 0.00000 DYNA PRESS> 0.00000 -1881.99953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873200 UPDECI: Nonbond update at step 873220 UPDECI: Nonbond update at step 873240 UPDECI: Nonbond update at step 873260 UPDECI: Nonbond update at step 873280 DYNA> 873300 1746.60000 -3784.34699 2054.06858 -5838.41557 301.04975 DYNA PROP> 21.28526 -3764.59567 2111.99194 19.75132 3077.21235 DYNA INTERN> 683.49251 891.03741 0.00000 393.66690 295.56070 DYNA EXTERN> -1875.63125 -3690.68053 0.00000 -2535.86132 0.00000 DYNA PRESS> 0.00000 -2051.47490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873300 UPDECI: Nonbond update at step 873320 UPDECI: Nonbond update at step 873340 UPDECI: Nonbond update at step 873360 UPDECI: Nonbond update at step 873380 DYNA> 873400 1746.80000 -3783.96630 2034.03261 -5817.99891 298.11323 DYNA PROP> 21.34882 -3764.33548 2091.88136 19.63082 2452.66957 DYNA INTERN> 658.47484 928.59528 0.00000 385.53850 311.57717 DYNA EXTERN> -1858.23345 -3694.56638 0.00000 -2549.38487 0.00000 DYNA PRESS> 0.00000 -1635.11305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 873400 1746.80000 -3783.96630 2034.03261 -5817.99891 298.11323 DYNA PROP> 21.34882 -3772.88609 2091.88136 11.08021 2452.66957 DYNA INTERN> 658.47484 928.59528 0.00000 385.53850 311.57717 DYNA EXTERN> -1858.23345 -3694.56638 0.00000 -2549.38487 0.00000 DYNA PRESS> 0.00000 -1635.11305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873400 UPDECI: Nonbond update at step 873420 UPDECI: Nonbond update at step 873440 UPDECI: Nonbond update at step 873460 UPDECI: Nonbond update at step 873480 DYNA> 873500 1747.00000 -3785.34863 2092.55608 -5877.90470 306.69058 DYNA PROP> 20.92986 -3763.99947 2149.07828 21.34916 1710.29609 DYNA INTERN> 643.77074 941.38146 0.00000 359.83571 297.60707 DYNA EXTERN> -1866.66884 -3707.12046 0.00000 -2546.71039 0.00000 DYNA PRESS> 0.00000 -1140.19739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873500 UPDECI: Nonbond update at step 873520 UPDECI: Nonbond update at step 873540 UPDECI: Nonbond update at step 873560 UPDECI: Nonbond update at step 873580 DYNA> 873600 1747.20000 -3783.41431 2042.73268 -5826.14699 299.38833 DYNA PROP> 21.47310 -3764.48337 2101.93552 18.93094 2706.97336 DYNA INTERN> 695.43042 920.28075 0.00000 382.90581 313.66008 DYNA EXTERN> -1865.42222 -3732.24729 0.00000 -2540.75454 0.00000 DYNA PRESS> 0.00000 -1804.64890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 873600 1747.20000 -3783.41431 2042.73268 -5826.14699 299.38833 DYNA PROP> 21.47310 -3762.75248 2101.93552 20.66182 2706.97336 DYNA INTERN> 695.43042 920.28075 0.00000 382.90581 313.66008 DYNA EXTERN> -1865.42222 -3732.24729 0.00000 -2540.75454 0.00000 DYNA PRESS> 0.00000 -1804.64890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873600 UPDECI: Nonbond update at step 873620 UPDECI: Nonbond update at step 873640 UPDECI: Nonbond update at step 873660 UPDECI: Nonbond update at step 873680 DYNA> 873700 1747.40000 -3783.52949 2068.77877 -5852.30825 303.20572 DYNA PROP> 21.46536 -3764.27855 2127.52811 19.25094 2645.69960 DYNA INTERN> 696.46006 919.32125 0.00000 367.21973 293.60858 DYNA EXTERN> -1853.91607 -3735.40472 0.00000 -2539.59709 0.00000 DYNA PRESS> 0.00000 -1763.79973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873700 UPDECI: Nonbond update at step 873720 UPDECI: Nonbond update at step 873740 UPDECI: Nonbond update at step 873760 UPDECI: Nonbond update at step 873780 DYNA> 873800 1747.60000 -3782.98039 2031.86604 -5814.84643 297.79569 DYNA PROP> 21.36673 -3763.91230 2090.65550 19.06808 1043.54276 DYNA INTERN> 683.04777 939.13809 0.00000 363.85842 310.78783 DYNA EXTERN> -1846.35315 -3725.40229 0.00000 -2539.92310 0.00000 DYNA PRESS> 0.00000 -695.69518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 873800 1747.60000 -3782.98039 2031.86604 -5814.84643 297.79569 DYNA PROP> 21.36673 -3768.74769 2090.65550 14.23270 1043.54276 DYNA INTERN> 683.04777 939.13809 0.00000 363.85842 310.78783 DYNA EXTERN> -1846.35315 -3725.40229 0.00000 -2539.92310 0.00000 DYNA PRESS> 0.00000 -695.69518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873800 UPDECI: Nonbond update at step 873820 UPDECI: Nonbond update at step 873840 UPDECI: Nonbond update at step 873860 UPDECI: Nonbond update at step 873880 DYNA> 873900 1747.80000 -3780.96803 2018.71820 -5799.68623 295.86871 DYNA PROP> 21.58535 -3763.75782 2078.95454 17.21021 2342.80422 DYNA INTERN> 709.68675 929.30838 0.00000 374.29656 280.59791 DYNA EXTERN> -1834.25296 -3731.14805 0.00000 -2528.17481 0.00000 DYNA PRESS> 0.00000 -1561.86948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 873900 UPDECI: Nonbond update at step 873920 UPDECI: Nonbond update at step 873940 UPDECI: Nonbond update at step 873960 UPDECI: Nonbond update at step 873980 DYNA> 874000 1748.00000 -3781.90785 2018.96915 -5800.87700 295.90549 DYNA PROP> 21.25129 -3763.40044 2077.75644 18.50741 1620.14397 DYNA INTERN> 659.58854 932.35489 0.00000 402.14104 347.52322 DYNA EXTERN> -1887.19766 -3715.02349 0.00000 -2540.26354 0.00000 DYNA PRESS> 0.00000 -1080.09598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1748.00000 -3783.68326 2048.67801 -5832.36126 300.25970 AVER PROP> 21.29463 -3764.24390 2107.01692 19.43936 2110.81993 AVER INTERN> 671.11961 941.20435 0.00000 370.48419 304.73495 AVER EXTERN> -1862.95708 -3718.89444 0.00000 -2538.05285 0.00000 AVER PRESS> 0.00000 -1407.21329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1748.00000 1.13254 23.68715 24.37022 3.47165 FLUC PROP> 0.21197 0.47410 23.05988 1.12995 765.16087 FLUC INTERN> 17.41932 19.74057 0.00000 12.41300 11.78600 FLUC EXTERN> 18.26053 21.75395 0.00000 8.26960 0.00000 FLUC PRESS> 0.00000 510.10724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.26468523E-04 9.26468523E-04 E AT STEP 0 : -3764.7076 -3764.7076 CORR. COEFFICIENT : 0.56411971 0.56411971 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 874000 1748.00000 -3781.90785 2018.96915 -5800.87700 295.90549 DYNA PROP> 21.25129 -3771.46244 2077.75644 10.44541 1620.14397 DYNA INTERN> 659.58854 932.35489 0.00000 402.14104 347.52322 DYNA EXTERN> -1887.19766 -3715.02349 0.00000 -2540.26354 0.00000 DYNA PRESS> 0.00000 -1080.09598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874000 UPDECI: Nonbond update at step 874020 UPDECI: Nonbond update at step 874040 UPDECI: Nonbond update at step 874060 UPDECI: Nonbond update at step 874080 DYNA> 874100 1748.20000 -3783.46016 2075.68488 -5859.14504 304.21790 DYNA PROP> 21.16310 -3763.46300 2133.20982 19.99716 1776.20215 DYNA INTERN> 676.83965 938.72210 0.00000 370.13699 305.42995 DYNA EXTERN> -1858.86789 -3769.22950 0.00000 -2522.17634 0.00000 DYNA PRESS> 0.00000 -1184.13477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874100 UPDECI: Nonbond update at step 874120 UPDECI: Nonbond update at step 874140 UPDECI: Nonbond update at step 874160 UPDECI: Nonbond update at step 874180 DYNA> 874200 1748.40000 -3782.51397 2051.73232 -5834.24630 300.70735 DYNA PROP> 21.28369 -3762.41772 2109.31249 20.09625 3124.77147 DYNA INTERN> 672.78858 937.01236 0.00000 368.06454 321.34151 DYNA EXTERN> -1842.48592 -3778.18252 0.00000 -2512.78485 0.00000 DYNA PRESS> 0.00000 -2083.18098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 874200 1748.40000 -3782.51397 2051.73232 -5834.24630 300.70735 DYNA PROP> 21.28369 -3763.88128 2109.31249 18.63269 3124.77147 DYNA INTERN> 672.78858 937.01236 0.00000 368.06454 321.34151 DYNA EXTERN> -1842.48592 -3778.18252 0.00000 -2512.78485 0.00000 DYNA PRESS> 0.00000 -2083.18098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874200 UPDECI: Nonbond update at step 874220 UPDECI: Nonbond update at step 874240 UPDECI: Nonbond update at step 874260 UPDECI: Nonbond update at step 874280 DYNA> 874300 1748.60000 -3781.49387 2062.51431 -5844.00818 302.28758 DYNA PROP> 21.16911 -3761.83253 2121.07900 19.66134 962.97737 DYNA INTERN> 665.41966 950.86397 0.00000 390.56575 302.60416 DYNA EXTERN> -1875.70735 -3758.86964 0.00000 -2518.88473 0.00000 DYNA PRESS> 0.00000 -641.98491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874300 UPDECI: Nonbond update at step 874320 UPDECI: Nonbond update at step 874340 UPDECI: Nonbond update at step 874360 UPDECI: Nonbond update at step 874380 DYNA> 874400 1748.80000 -3781.31411 2049.28912 -5830.60323 300.34926 DYNA PROP> 21.37867 -3762.01022 2108.04379 19.30389 2532.43056 DYNA INTERN> 678.84880 947.52846 0.00000 354.06283 303.45604 DYNA EXTERN> -1866.17807 -3720.42955 0.00000 -2527.89175 0.00000 DYNA PRESS> 0.00000 -1688.28704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 874400 1748.80000 -3781.31411 2049.28912 -5830.60323 300.34926 DYNA PROP> 21.37867 -3761.20526 2108.04379 20.10885 2532.43056 DYNA INTERN> 678.84880 947.52846 0.00000 354.06283 303.45604 DYNA EXTERN> -1866.17807 -3720.42955 0.00000 -2527.89175 0.00000 DYNA PRESS> 0.00000 -1688.28704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874400 UPDECI: Nonbond update at step 874420 UPDECI: Nonbond update at step 874440 UPDECI: Nonbond update at step 874460 UPDECI: Nonbond update at step 874480 DYNA> 874500 1749.00000 -3781.34399 2059.39464 -5840.73863 301.83035 DYNA PROP> 21.18880 -3761.08399 2117.33045 20.26000 2373.93990 DYNA INTERN> 654.59886 956.07039 0.00000 387.37056 308.61942 DYNA EXTERN> -1894.01312 -3742.41006 0.00000 -2510.97467 0.00000 DYNA PRESS> 0.00000 -1582.62660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874500 UPDECI: Nonbond update at step 874520 UPDECI: Nonbond update at step 874540 UPDECI: Nonbond update at step 874560 UPDECI: Nonbond update at step 874580 DYNA> 874600 1749.20000 -3780.22350 2014.57132 -5794.79482 295.26093 DYNA PROP> 21.23835 -3761.02249 2073.03425 19.20101 1364.10981 DYNA INTERN> 662.79770 964.45666 0.00000 396.69799 311.03921 DYNA EXTERN> -1883.30587 -3736.34483 0.00000 -2510.13568 0.00000 DYNA PRESS> 0.00000 -909.40654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 874600 1749.20000 -3780.22350 2014.57132 -5794.79482 295.26093 DYNA PROP> 21.23835 -3765.68192 2073.03425 14.54158 1364.10981 DYNA INTERN> 662.79770 964.45666 0.00000 396.69799 311.03921 DYNA EXTERN> -1883.30587 -3736.34483 0.00000 -2510.13568 0.00000 DYNA PRESS> 0.00000 -909.40654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874600 UPDECI: Nonbond update at step 874620 UPDECI: Nonbond update at step 874640 UPDECI: Nonbond update at step 874660 UPDECI: Nonbond update at step 874680 DYNA> 874700 1749.40000 -3779.27151 2028.79102 -5808.06253 297.34501 DYNA PROP> 21.50494 -3761.89525 2089.10067 17.37625 1942.70918 DYNA INTERN> 677.47376 977.17121 0.00000 370.27510 301.50462 DYNA EXTERN> -1869.17674 -3740.17139 0.00000 -2525.13908 0.00000 DYNA PRESS> 0.00000 -1295.13945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874700 UPDECI: Nonbond update at step 874720 UPDECI: Nonbond update at step 874740 UPDECI: Nonbond update at step 874760 UPDECI: Nonbond update at step 874780 DYNA> 874800 1749.60000 -3782.46574 2051.69488 -5834.16062 300.70186 DYNA PROP> 21.08595 -3761.65044 2109.05280 20.81530 3102.20192 DYNA INTERN> 677.66025 948.20382 0.00000 373.74267 306.33254 DYNA EXTERN> -1900.63524 -3709.06298 0.00000 -2530.40169 0.00000 DYNA PRESS> 0.00000 -2068.13461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 874800 1749.60000 -3782.46574 2051.69488 -5834.16062 300.70186 DYNA PROP> 21.08595 -3767.24333 2109.05280 15.22241 3102.20192 DYNA INTERN> 677.66025 948.20382 0.00000 373.74267 306.33254 DYNA EXTERN> -1900.63524 -3709.06298 0.00000 -2530.40169 0.00000 DYNA PRESS> 0.00000 -2068.13461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874800 UPDECI: Nonbond update at step 874820 UPDECI: Nonbond update at step 874840 UPDECI: Nonbond update at step 874860 UPDECI: Nonbond update at step 874880 DYNA> 874900 1749.80000 -3780.35203 2038.62203 -5818.97406 298.78587 DYNA PROP> 21.41625 -3761.59077 2097.97407 18.76126 3122.76878 DYNA INTERN> 695.49082 940.99550 0.00000 376.33418 295.11820 DYNA EXTERN> -1876.35462 -3716.48744 0.00000 -2534.07070 0.00000 DYNA PRESS> 0.00000 -2081.84586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 874900 UPDECI: Nonbond update at step 874920 UPDECI: Nonbond update at step 874940 UPDECI: Nonbond update at step 874960 UPDECI: Nonbond update at step 874980 DYNA> 875000 1750.00000 -3780.72993 2041.49428 -5822.22422 299.20683 DYNA PROP> 21.42883 -3761.55556 2100.94851 19.17437 2712.39772 DYNA INTERN> 706.55954 919.27150 0.00000 374.22929 314.74207 DYNA EXTERN> -1882.22662 -3720.09738 0.00000 -2534.70262 0.00000 DYNA PRESS> 0.00000 -1808.26514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1750.00000 -3781.39001 2054.22038 -5835.61039 301.07200 AVER PROP> 21.26946 -3761.89591 2112.69568 19.49410 2087.96987 AVER INTERN> 670.24115 950.73844 0.00000 372.69655 306.14428 AVER EXTERN> -1875.89651 -3737.19746 0.00000 -2522.33683 0.00000 AVER PRESS> 0.00000 -1391.97992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1750.00000 1.39893 25.03907 25.88697 3.66979 FLUC PROP> 0.23620 0.74465 24.21358 1.30764 797.27805 FLUC INTERN> 18.86783 19.77482 0.00000 11.19004 12.30854 FLUC EXTERN> 17.89753 19.56339 0.00000 8.85676 0.00000 FLUC PRESS> 0.00000 531.51870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82838114E-03 1.82838114E-03 E AT STEP 0 : -3762.8110 -3762.8110 CORR. COEFFICIENT : 0.70879779 0.70879779 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 875000 1750.00000 -3780.72993 2041.49428 -5822.22422 299.20683 DYNA PROP> 21.42883 -3761.21860 2100.94851 19.51134 2712.39772 DYNA INTERN> 706.55954 919.27150 0.00000 374.22929 314.74207 DYNA EXTERN> -1882.22662 -3720.09738 0.00000 -2534.70262 0.00000 DYNA PRESS> 0.00000 -1808.26514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875000 UPDECI: Nonbond update at step 875020 UPDECI: Nonbond update at step 875040 UPDECI: Nonbond update at step 875060 UPDECI: Nonbond update at step 875080 DYNA> 875100 1750.20000 -3782.00992 2072.95029 -5854.96021 303.81711 DYNA PROP> 21.44694 -3761.72910 2131.45568 20.28082 986.09606 DYNA INTERN> 660.77550 942.58345 0.00000 352.44652 305.18659 DYNA EXTERN> -1856.41113 -3725.35010 0.00000 -2534.19103 0.00000 DYNA PRESS> 0.00000 -657.39737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875100 UPDECI: Nonbond update at step 875120 UPDECI: Nonbond update at step 875140 UPDECI: Nonbond update at step 875160 UPDECI: Nonbond update at step 875180 DYNA> 875200 1750.40000 -3781.67028 2022.48683 -5804.15711 296.42105 DYNA PROP> 21.20605 -3761.48756 2080.68710 20.18272 2733.04136 DYNA INTERN> 689.94851 947.85674 0.00000 366.67293 287.06824 DYNA EXTERN> -1824.28143 -3732.84227 0.00000 -2538.57982 0.00000 DYNA PRESS> 0.00000 -1822.02758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 875200 1750.40000 -3781.67028 2022.48683 -5804.15711 296.42105 DYNA PROP> 21.20605 -3765.32788 2080.68710 16.34239 2733.04136 DYNA INTERN> 689.94851 947.85674 0.00000 366.67293 287.06824 DYNA EXTERN> -1824.28143 -3732.84227 0.00000 -2538.57982 0.00000 DYNA PRESS> 0.00000 -1822.02758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875200 UPDECI: Nonbond update at step 875220 UPDECI: Nonbond update at step 875240 UPDECI: Nonbond update at step 875260 UPDECI: Nonbond update at step 875280 DYNA> 875300 1750.60000 -3784.00650 2121.91897 -5905.92546 310.99409 DYNA PROP> 20.73025 -3761.36337 2177.41701 22.64313 1922.83470 DYNA INTERN> 638.42135 924.74008 0.00000 378.66454 293.01954 DYNA EXTERN> -1871.59872 -3738.90241 0.00000 -2530.26983 0.00000 DYNA PRESS> 0.00000 -1281.88980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875300 UPDECI: Nonbond update at step 875320 UPDECI: Nonbond update at step 875340 UPDECI: Nonbond update at step 875360 UPDECI: Nonbond update at step 875380 DYNA> 875400 1750.80000 -3781.83927 2065.41065 -5847.24992 302.71208 DYNA PROP> 21.35153 -3761.93228 2123.43097 19.90699 1565.23608 DYNA INTERN> 689.83093 948.85857 0.00000 362.32256 286.49014 DYNA EXTERN> -1853.57028 -3749.55082 0.00000 -2531.63101 0.00000 DYNA PRESS> 0.00000 -1043.49072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 875400 1750.80000 -3781.83927 2065.41065 -5847.24992 302.71208 DYNA PROP> 21.35153 -3767.41006 2123.43097 14.42921 1565.23608 DYNA INTERN> 689.83093 948.85857 0.00000 362.32256 286.49014 DYNA EXTERN> -1853.57028 -3749.55082 0.00000 -2531.63101 0.00000 DYNA PRESS> 0.00000 -1043.49072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875400 UPDECI: Nonbond update at step 875420 UPDECI: Nonbond update at step 875440 UPDECI: Nonbond update at step 875460 UPDECI: Nonbond update at step 875480 DYNA> 875500 1751.00000 -3780.16089 2053.17833 -5833.33923 300.91928 DYNA PROP> 21.45361 -3761.65334 2112.70485 18.50755 2679.21097 DYNA INTERN> 672.37382 930.22325 0.00000 369.72422 320.68107 DYNA EXTERN> -1881.38091 -3722.59326 0.00000 -2522.36741 0.00000 DYNA PRESS> 0.00000 -1786.14064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875500 UPDECI: Nonbond update at step 875520 UPDECI: Nonbond update at step 875540 UPDECI: Nonbond update at step 875560 UPDECI: Nonbond update at step 875580 DYNA> 875600 1751.20000 -3781.04651 2057.79888 -5838.84539 301.59648 DYNA PROP> 21.21082 -3760.96329 2115.90225 20.08322 2512.09112 DYNA INTERN> 663.62100 951.41801 0.00000 374.82502 317.68623 DYNA EXTERN> -1870.14237 -3745.56696 0.00000 -2530.68632 0.00000 DYNA PRESS> 0.00000 -1674.72742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 875600 1751.20000 -3781.04651 2057.79888 -5838.84539 301.59648 DYNA PROP> 21.21082 -3758.45710 2115.90225 22.58941 2512.09112 DYNA INTERN> 663.62100 951.41801 0.00000 374.82502 317.68623 DYNA EXTERN> -1870.14237 -3745.56696 0.00000 -2530.68632 0.00000 DYNA PRESS> 0.00000 -1674.72742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875600 UPDECI: Nonbond update at step 875620 UPDECI: Nonbond update at step 875640 UPDECI: Nonbond update at step 875660 UPDECI: Nonbond update at step 875680 DYNA> 875700 1751.40000 -3781.15108 2046.65992 -5827.81100 299.96392 DYNA PROP> 21.27806 -3761.99557 2105.35537 19.15551 3067.59461 DYNA INTERN> 680.17864 954.71563 0.00000 374.71859 297.49885 DYNA EXTERN> -1884.72533 -3720.20297 0.00000 -2529.99443 0.00000 DYNA PRESS> 0.00000 -2045.06307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875700 UPDECI: Nonbond update at step 875720 UPDECI: Nonbond update at step 875740 UPDECI: Nonbond update at step 875760 UPDECI: Nonbond update at step 875780 DYNA> 875800 1751.60000 -3780.29962 2005.93527 -5786.23489 293.99521 DYNA PROP> 21.28910 -3761.45773 2065.36903 18.84189 2305.53025 DYNA INTERN> 665.32032 986.03928 0.00000 359.01980 329.88046 DYNA EXTERN> -1888.75952 -3709.19527 0.00000 -2528.53997 0.00000 DYNA PRESS> 0.00000 -1537.02017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 875800 1751.60000 -3780.29962 2005.93527 -5786.23489 293.99521 DYNA PROP> 21.28910 -3760.04428 2065.36903 20.25535 2305.53025 DYNA INTERN> 665.32032 986.03928 0.00000 359.01980 329.88046 DYNA EXTERN> -1888.75952 -3709.19527 0.00000 -2528.53997 0.00000 DYNA PRESS> 0.00000 -1537.02017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875800 UPDECI: Nonbond update at step 875820 UPDECI: Nonbond update at step 875840 UPDECI: Nonbond update at step 875860 UPDECI: Nonbond update at step 875880 DYNA> 875900 1751.80000 -3779.15192 1982.40519 -5761.55710 290.54658 DYNA PROP> 21.74993 -3761.08321 2042.86872 18.06871 2193.10094 DYNA INTERN> 715.92724 941.26284 0.00000 354.25120 308.40353 DYNA EXTERN> -1819.50279 -3738.99102 0.00000 -2522.90809 0.00000 DYNA PRESS> 0.00000 -1462.06729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 875900 UPDECI: Nonbond update at step 875920 UPDECI: Nonbond update at step 875940 UPDECI: Nonbond update at step 875960 UPDECI: Nonbond update at step 875980 DYNA> 876000 1752.00000 -3778.43265 1996.47497 -5774.90762 292.60868 DYNA PROP> 22.01169 -3761.39675 2057.67697 17.03590 394.10723 DYNA INTERN> 704.02150 927.67141 0.00000 394.07023 305.50914 DYNA EXTERN> -1841.12194 -3743.69729 0.00000 -2521.36066 0.00000 DYNA PRESS> 0.00000 -262.73815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1752.00000 -3781.05058 2051.21958 -5832.27016 300.63220 AVER PROP> 21.32024 -3761.48613 2109.91936 19.56445 2112.15851 AVER INTERN> 673.81532 948.13288 0.00000 370.07810 302.38840 AVER EXTERN> -1865.97815 -3731.50454 0.00000 -2529.20218 0.00000 AVER PRESS> 0.00000 -1408.10568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1752.00000 1.25169 26.39386 27.16901 3.86835 FLUC PROP> 0.24050 0.31903 25.66806 1.34058 792.66320 FLUC INTERN> 18.41883 22.00884 0.00000 11.98762 13.57701 FLUC EXTERN> 17.56841 15.39815 0.00000 5.10475 0.00000 FLUC PRESS> 0.00000 528.44213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.31455238E-04 4.31455238E-04 E AT STEP 0 : -3761.7021 -3761.7021 CORR. COEFFICIENT : 0.39040608 0.39040608 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 876000 1752.00000 -3778.43265 1996.47497 -5774.90762 292.60868 DYNA PROP> 22.01169 -3760.72555 2057.67697 17.70710 394.10723 DYNA INTERN> 704.02150 927.67141 0.00000 394.07023 305.50914 DYNA EXTERN> -1841.12194 -3743.69729 0.00000 -2521.36066 0.00000 DYNA PRESS> 0.00000 -262.73815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876000 UPDECI: Nonbond update at step 876020 UPDECI: Nonbond update at step 876040 UPDECI: Nonbond update at step 876060 UPDECI: Nonbond update at step 876080 DYNA> 876100 1752.20000 -3780.33533 2069.98600 -5850.32134 303.38265 DYNA PROP> 21.48482 -3761.04991 2128.44958 19.28542 2913.37619 DYNA INTERN> 699.79962 938.20774 0.00000 390.67162 270.03488 DYNA EXTERN> -1894.09565 -3724.73918 0.00000 -2530.20037 0.00000 DYNA PRESS> 0.00000 -1942.25079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876100 UPDECI: Nonbond update at step 876120 UPDECI: Nonbond update at step 876140 UPDECI: Nonbond update at step 876160 UPDECI: Nonbond update at step 876180 DYNA> 876200 1752.40000 -3779.69849 2057.85615 -5837.55464 301.60487 DYNA PROP> 21.35630 -3761.18398 2116.79729 18.51451 2027.64170 DYNA INTERN> 665.04162 932.74205 0.00000 363.64022 312.48311 DYNA EXTERN> -1854.51980 -3718.28967 0.00000 -2538.65216 0.00000 DYNA PRESS> 0.00000 -1351.76113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 876200 1752.40000 -3779.69849 2057.85615 -5837.55464 301.60487 DYNA PROP> 21.35630 -3758.38631 2116.79729 21.31218 2027.64170 DYNA INTERN> 665.04162 932.74205 0.00000 363.64022 312.48311 DYNA EXTERN> -1854.51980 -3718.28967 0.00000 -2538.65216 0.00000 DYNA PRESS> 0.00000 -1351.76113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876200 UPDECI: Nonbond update at step 876220 UPDECI: Nonbond update at step 876240 UPDECI: Nonbond update at step 876260 UPDECI: Nonbond update at step 876280 DYNA> 876300 1752.60000 -3780.58526 2061.93963 -5842.52489 302.20336 DYNA PROP> 21.38768 -3761.17990 2120.67032 19.40536 2135.44920 DYNA INTERN> 670.45968 898.89664 0.00000 403.91877 284.93735 DYNA EXTERN> -1868.77740 -3681.21000 0.00000 -2550.74992 0.00000 DYNA PRESS> 0.00000 -1423.63280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876300 UPDECI: Nonbond update at step 876320 UPDECI: Nonbond update at step 876340 UPDECI: Nonbond update at step 876360 UPDECI: Nonbond update at step 876380 DYNA> 876400 1752.80000 -3780.08004 2047.88931 -5827.96935 300.14410 DYNA PROP> 21.16259 -3761.04490 2106.75755 19.03513 2019.36023 DYNA INTERN> 676.40459 911.04847 0.00000 354.24210 303.29142 DYNA EXTERN> -1847.56255 -3680.32315 0.00000 -2545.07022 0.00000 DYNA PRESS> 0.00000 -1346.24015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 876400 1752.80000 -3780.08004 2047.88931 -5827.96935 300.14410 DYNA PROP> 21.16259 -3761.63730 2106.75755 18.44273 2019.36023 DYNA INTERN> 676.40459 911.04847 0.00000 354.24210 303.29142 DYNA EXTERN> -1847.56255 -3680.32315 0.00000 -2545.07022 0.00000 DYNA PRESS> 0.00000 -1346.24015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876400 UPDECI: Nonbond update at step 876420 UPDECI: Nonbond update at step 876440 UPDECI: Nonbond update at step 876460 UPDECI: Nonbond update at step 876480 DYNA> 876500 1753.00000 -3778.81463 2031.03948 -5809.85411 297.67455 DYNA PROP> 21.57960 -3761.25284 2091.42289 17.56179 1483.69420 DYNA INTERN> 682.37962 934.60106 0.00000 371.58492 284.13294 DYNA EXTERN> -1834.86383 -3707.15127 0.00000 -2540.53756 0.00000 DYNA PRESS> 0.00000 -989.12947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876500 UPDECI: Nonbond update at step 876520 UPDECI: Nonbond update at step 876540 UPDECI: Nonbond update at step 876560 UPDECI: Nonbond update at step 876580 DYNA> 876600 1753.20000 -3783.47167 2053.18153 -5836.65320 300.91975 DYNA PROP> 21.00635 -3762.01496 2110.20602 21.45671 1872.79064 DYNA INTERN> 659.36110 925.52812 0.00000 375.39025 300.74049 DYNA EXTERN> -1846.84212 -3692.41655 0.00000 -2558.41449 0.00000 DYNA PRESS> 0.00000 -1248.52709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 876600 1753.20000 -3783.47167 2053.18153 -5836.65320 300.91975 DYNA PROP> 21.00635 -3761.63099 2110.20602 21.84068 1872.79064 DYNA INTERN> 659.36110 925.52812 0.00000 375.39025 300.74049 DYNA EXTERN> -1846.84212 -3692.41655 0.00000 -2558.41449 0.00000 DYNA PRESS> 0.00000 -1248.52709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876600 UPDECI: Nonbond update at step 876620 UPDECI: Nonbond update at step 876640 UPDECI: Nonbond update at step 876660 UPDECI: Nonbond update at step 876680 DYNA> 876700 1753.40000 -3780.87021 2036.38472 -5817.25492 298.45796 DYNA PROP> 21.25028 -3761.98980 2095.32546 18.88040 2083.56342 DYNA INTERN> 668.85567 952.87328 0.00000 367.78829 309.66440 DYNA EXTERN> -1845.71808 -3712.51458 0.00000 -2558.20390 0.00000 DYNA PRESS> 0.00000 -1389.04228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876700 UPDECI: Nonbond update at step 876720 UPDECI: Nonbond update at step 876740 UPDECI: Nonbond update at step 876760 UPDECI: Nonbond update at step 876780 DYNA> 876800 1753.60000 -3782.45538 2047.83761 -5830.29300 300.13653 DYNA PROP> 21.11168 -3762.18129 2105.64450 20.27409 1035.27173 DYNA INTERN> 651.95437 943.88980 0.00000 363.37706 307.48537 DYNA EXTERN> -1840.47088 -3708.86631 0.00000 -2547.66239 0.00000 DYNA PRESS> 0.00000 -690.18115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 876800 1753.60000 -3782.45538 2047.83761 -5830.29300 300.13653 DYNA PROP> 21.11168 -3758.20176 2105.64450 24.25362 1035.27173 DYNA INTERN> 651.95437 943.88980 0.00000 363.37706 307.48537 DYNA EXTERN> -1840.47088 -3708.86631 0.00000 -2547.66239 0.00000 DYNA PRESS> 0.00000 -690.18115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876800 UPDECI: Nonbond update at step 876820 UPDECI: Nonbond update at step 876840 UPDECI: Nonbond update at step 876860 UPDECI: Nonbond update at step 876880 DYNA> 876900 1753.80000 -3781.48936 2044.50741 -5825.99676 299.64844 DYNA PROP> 21.14977 -3761.83141 2102.79249 19.65794 2440.50913 DYNA INTERN> 664.64414 961.14277 0.00000 349.95344 313.50726 DYNA EXTERN> -1851.37508 -3713.52933 0.00000 -2550.33996 0.00000 DYNA PRESS> 0.00000 -1627.00609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 876900 UPDECI: Nonbond update at step 876920 UPDECI: Nonbond update at step 876940 UPDECI: Nonbond update at step 876960 UPDECI: Nonbond update at step 876980 DYNA> 877000 1754.00000 -3780.08041 2016.61722 -5796.69762 295.56078 DYNA PROP> 21.27610 -3760.95750 2075.02646 19.12290 3049.64048 DYNA INTERN> 668.04198 931.91827 0.00000 380.87227 305.36464 DYNA EXTERN> -1861.63322 -3685.12177 0.00000 -2536.13978 0.00000 DYNA PRESS> 0.00000 -2033.09365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1754.00000 -3780.78795 2045.62138 -5826.40933 299.81171 AVER PROP> 21.28366 -3761.28499 2104.12804 19.50296 2096.49232 AVER INTERN> 672.75373 939.04167 0.00000 367.28871 299.90037 AVER EXTERN> -1855.67853 -3704.08325 0.00000 -2545.63202 0.00000 AVER PRESS> 0.00000 -1397.66155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1754.00000 1.15414 24.03906 24.78800 3.52323 FLUC PROP> 0.21199 0.41614 23.35452 1.16148 692.38933 FLUC INTERN> 17.78880 19.68673 0.00000 15.82504 12.55255 FLUC EXTERN> 18.88026 20.79099 0.00000 10.87319 0.00000 FLUC PRESS> 0.00000 461.59289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.09490413E-04 -7.09490413E-04 E AT STEP 0 : -3760.9299 -3760.9299 CORR. COEFFICIENT : -0.49216906 -0.49216906 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 877000 1754.00000 -3780.08041 2016.61722 -5796.69762 295.56078 DYNA PROP> 21.27610 -3765.51627 2075.02646 14.56414 3049.64048 DYNA INTERN> 668.04198 931.91827 0.00000 380.87227 305.36464 DYNA EXTERN> -1861.63322 -3685.12177 0.00000 -2536.13978 0.00000 DYNA PRESS> 0.00000 -2033.09365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877000 UPDECI: Nonbond update at step 877020 UPDECI: Nonbond update at step 877040 UPDECI: Nonbond update at step 877060 UPDECI: Nonbond update at step 877080 DYNA> 877100 1754.20000 -3779.17992 2016.72474 -5795.90466 295.57654 DYNA PROP> 21.46118 -3761.24377 2076.53092 17.93616 973.12038 DYNA INTERN> 657.43257 971.04733 0.00000 376.89655 308.82638 DYNA EXTERN> -1824.72735 -3743.82565 0.00000 -2541.55449 0.00000 DYNA PRESS> 0.00000 -648.74692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877100 UPDECI: Nonbond update at step 877120 UPDECI: Nonbond update at step 877140 UPDECI: Nonbond update at step 877160 UPDECI: Nonbond update at step 877180 DYNA> 877200 1754.40000 -3780.85879 2079.35476 -5860.21355 304.75576 DYNA PROP> 21.10922 -3761.57719 2137.69619 19.28160 1793.70798 DYNA INTERN> 655.69744 951.92296 0.00000 362.34887 291.41973 DYNA EXTERN> -1843.27291 -3735.85813 0.00000 -2542.47152 0.00000 DYNA PRESS> 0.00000 -1195.80532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 877200 1754.40000 -3780.85879 2079.35476 -5860.21355 304.75576 DYNA PROP> 21.10922 -3766.39129 2137.69619 14.46750 1793.70798 DYNA INTERN> 655.69744 951.92296 0.00000 362.34887 291.41973 DYNA EXTERN> -1843.27291 -3735.85813 0.00000 -2542.47152 0.00000 DYNA PRESS> 0.00000 -1195.80532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877200 UPDECI: Nonbond update at step 877220 UPDECI: Nonbond update at step 877240 UPDECI: Nonbond update at step 877260 UPDECI: Nonbond update at step 877280 DYNA> 877300 1754.60000 -3780.42489 2050.43485 -5830.85974 300.51718 DYNA PROP> 21.25041 -3761.23106 2108.99295 19.19382 1371.01234 DYNA INTERN> 651.54402 956.33313 0.00000 387.23170 313.50174 DYNA EXTERN> -1822.44119 -3776.98655 0.00000 -2540.04259 0.00000 DYNA PRESS> 0.00000 -914.00823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877300 UPDECI: Nonbond update at step 877320 UPDECI: Nonbond update at step 877340 UPDECI: Nonbond update at step 877360 UPDECI: Nonbond update at step 877380 DYNA> 877400 1754.80000 -3779.67894 2049.94918 -5829.62812 300.44600 DYNA PROP> 21.34351 -3760.50433 2108.93191 19.17461 3952.24692 DYNA INTERN> 682.71556 943.85714 0.00000 344.71644 307.23806 DYNA EXTERN> -1842.98402 -3735.23168 0.00000 -2529.93963 0.00000 DYNA PRESS> 0.00000 -2634.83128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 877400 1754.80000 -3779.67894 2049.94918 -5829.62812 300.44600 DYNA PROP> 21.34351 -3762.77986 2108.93191 16.89908 3952.24692 DYNA INTERN> 682.71556 943.85714 0.00000 344.71644 307.23806 DYNA EXTERN> -1842.98402 -3735.23168 0.00000 -2529.93963 0.00000 DYNA PRESS> 0.00000 -2634.83128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877400 UPDECI: Nonbond update at step 877420 UPDECI: Nonbond update at step 877440 UPDECI: Nonbond update at step 877460 UPDECI: Nonbond update at step 877480 DYNA> 877500 1755.00000 -3781.65077 2076.79622 -5858.44699 304.38078 DYNA PROP> 20.89020 -3761.03857 2134.00564 20.61220 1334.60917 DYNA INTERN> 634.29307 921.98170 0.00000 384.05759 293.34714 DYNA EXTERN> -1843.45248 -3708.50970 0.00000 -2540.16430 0.00000 DYNA PRESS> 0.00000 -889.73945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877500 UPDECI: Nonbond update at step 877520 UPDECI: Nonbond update at step 877540 UPDECI: Nonbond update at step 877560 UPDECI: Nonbond update at step 877580 DYNA> 877600 1755.20000 -3781.10835 2038.09764 -5819.20599 298.70901 DYNA PROP> 21.27877 -3761.94915 2096.90350 19.15920 3455.23621 DYNA INTERN> 666.04377 978.24041 0.00000 373.40267 285.91278 DYNA EXTERN> -1850.93872 -3697.46103 0.00000 -2574.40586 0.00000 DYNA PRESS> 0.00000 -2303.49080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 877600 1755.20000 -3781.10835 2038.09764 -5819.20599 298.70901 DYNA PROP> 21.27877 -3759.14606 2096.90350 21.96229 3455.23621 DYNA INTERN> 666.04377 978.24041 0.00000 373.40267 285.91278 DYNA EXTERN> -1850.93872 -3697.46103 0.00000 -2574.40586 0.00000 DYNA PRESS> 0.00000 -2303.49080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877600 UPDECI: Nonbond update at step 877620 UPDECI: Nonbond update at step 877640 UPDECI: Nonbond update at step 877660 UPDECI: Nonbond update at step 877680 DYNA> 877700 1755.40000 -3779.74577 1992.05846 -5771.80423 291.96139 DYNA PROP> 21.50051 -3761.40447 2051.33983 18.34129 1779.22328 DYNA INTERN> 686.00905 913.59406 0.00000 393.36456 308.59876 DYNA EXTERN> -1803.94999 -3719.24995 0.00000 -2550.17072 0.00000 DYNA PRESS> 0.00000 -1186.14885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877700 UPDECI: Nonbond update at step 877720 UPDECI: Nonbond update at step 877740 UPDECI: Nonbond update at step 877760 UPDECI: Nonbond update at step 877780 DYNA> 877800 1755.60000 -3779.73362 2018.91743 -5798.65104 295.89791 DYNA PROP> 21.64026 -3761.52369 2079.05614 18.20993 1767.32709 DYNA INTERN> 682.65598 973.23389 0.00000 363.15669 307.96824 DYNA EXTERN> -1833.71922 -3756.81304 0.00000 -2535.13359 0.00000 DYNA PRESS> 0.00000 -1178.21806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 877800 1755.60000 -3779.73362 2018.91743 -5798.65104 295.89791 DYNA PROP> 21.64026 -3760.54537 2079.05614 19.18825 1767.32709 DYNA INTERN> 682.65598 973.23389 0.00000 363.15669 307.96824 DYNA EXTERN> -1833.71922 -3756.81304 0.00000 -2535.13359 0.00000 DYNA PRESS> 0.00000 -1178.21806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877800 UPDECI: Nonbond update at step 877820 UPDECI: Nonbond update at step 877840 UPDECI: Nonbond update at step 877860 UPDECI: Nonbond update at step 877880 DYNA> 877900 1755.80000 -3778.80703 2029.92305 -5808.73009 297.51092 DYNA PROP> 21.41206 -3760.47200 2089.47201 18.33503 2740.45379 DYNA INTERN> 689.51794 964.27704 0.00000 363.36229 301.10228 DYNA EXTERN> -1857.16460 -3727.64345 0.00000 -2542.18159 0.00000 DYNA PRESS> 0.00000 -1826.96919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 877900 UPDECI: Nonbond update at step 877920 UPDECI: Nonbond update at step 877940 UPDECI: Nonbond update at step 877960 UPDECI: Nonbond update at step 877980 DYNA> 878000 1756.00000 -3780.37150 2061.54217 -5841.91367 302.14510 DYNA PROP> 21.03691 -3759.90451 2119.44309 20.46698 874.82844 DYNA INTERN> 633.79460 922.64844 0.00000 373.14025 311.93391 DYNA EXTERN> -1804.44226 -3729.40208 0.00000 -2549.58653 0.00000 DYNA PRESS> 0.00000 -583.21896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1756.00000 -3780.50562 2041.29879 -5821.80442 299.17818 AVER PROP> 21.29596 -3760.98510 2099.86144 19.52052 2112.09292 AVER INTERN> 672.03198 945.24044 0.00000 368.53148 301.49559 AVER EXTERN> -1841.33374 -3722.87467 0.00000 -2544.89548 0.00000 AVER PRESS> 0.00000 -1408.06195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1756.00000 1.17497 24.30404 25.01801 3.56206 FLUC PROP> 0.21605 0.50241 23.65631 1.17387 795.74926 FLUC INTERN> 18.33544 20.83675 0.00000 13.05459 12.95508 FLUC EXTERN> 18.24026 22.00199 0.00000 9.52538 0.00000 FLUC PRESS> 0.00000 530.49951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.25876768E-04 5.25876768E-04 E AT STEP 0 : -3761.2483 -3761.2483 CORR. COEFFICIENT : 0.30215953 0.30215953 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 878000 1756.00000 -3780.37150 2061.54217 -5841.91367 302.14510 DYNA PROP> 21.03691 -3767.86352 2119.44309 12.50798 874.82844 DYNA INTERN> 633.79460 922.64844 0.00000 373.14025 311.93391 DYNA EXTERN> -1804.44226 -3729.40208 0.00000 -2549.58653 0.00000 DYNA PRESS> 0.00000 -583.21896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878000 UPDECI: Nonbond update at step 878020 UPDECI: Nonbond update at step 878040 UPDECI: Nonbond update at step 878060 UPDECI: Nonbond update at step 878080 DYNA> 878100 1756.20000 -3779.08074 2016.77674 -5795.85748 295.58416 DYNA PROP> 21.78754 -3759.53067 2076.96360 19.55008 3457.90038 DYNA INTERN> 691.70435 923.38641 0.00000 389.54003 291.78226 DYNA EXTERN> -1823.77643 -3714.86239 0.00000 -2553.63171 0.00000 DYNA PRESS> 0.00000 -2305.26692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878100 UPDECI: Nonbond update at step 878120 UPDECI: Nonbond update at step 878140 UPDECI: Nonbond update at step 878160 UPDECI: Nonbond update at step 878180 DYNA> 878200 1756.40000 -3779.34190 2060.19091 -5839.53281 301.94706 DYNA PROP> 21.27060 -3759.07282 2118.74083 20.26908 1165.72958 DYNA INTERN> 665.60751 924.81253 0.00000 378.82811 278.72217 DYNA EXTERN> -1842.94287 -3701.33739 0.00000 -2543.22288 0.00000 DYNA PRESS> 0.00000 -777.15305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 878200 1756.40000 -3779.34190 2060.19091 -5839.53281 301.94706 DYNA PROP> 21.27060 -3764.26890 2118.74083 15.07299 1165.72958 DYNA INTERN> 665.60751 924.81253 0.00000 378.82811 278.72217 DYNA EXTERN> -1842.94287 -3701.33739 0.00000 -2543.22288 0.00000 DYNA PRESS> 0.00000 -777.15305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878200 UPDECI: Nonbond update at step 878220 UPDECI: Nonbond update at step 878240 UPDECI: Nonbond update at step 878260 UPDECI: Nonbond update at step 878280 DYNA> 878300 1756.60000 -3779.07870 2061.39996 -5840.47866 302.12426 DYNA PROP> 21.13198 -3758.50799 2119.06139 20.57071 3153.07649 DYNA INTERN> 674.09217 916.01234 0.00000 356.72803 321.13647 DYNA EXTERN> -1863.02518 -3707.95337 0.00000 -2537.46913 0.00000 DYNA PRESS> 0.00000 -2102.05100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878300 UPDECI: Nonbond update at step 878320 UPDECI: Nonbond update at step 878340 UPDECI: Nonbond update at step 878360 UPDECI: Nonbond update at step 878380 DYNA> 878400 1756.80000 -3776.21461 2041.88195 -5818.09656 299.26365 DYNA PROP> 21.44957 -3758.15549 2101.63315 18.05912 1615.82265 DYNA INTERN> 705.92339 945.89988 0.00000 353.34752 286.20609 DYNA EXTERN> -1886.97117 -3691.99583 0.00000 -2530.50644 0.00000 DYNA PRESS> 0.00000 -1077.21510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 878400 1756.80000 -3776.21461 2041.88195 -5818.09656 299.26365 DYNA PROP> 21.44957 -3763.77429 2101.63315 12.44032 1615.82265 DYNA INTERN> 705.92339 945.89988 0.00000 353.34752 286.20609 DYNA EXTERN> -1886.97117 -3691.99583 0.00000 -2530.50644 0.00000 DYNA PRESS> 0.00000 -1077.21510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878400 UPDECI: Nonbond update at step 878420 UPDECI: Nonbond update at step 878440 UPDECI: Nonbond update at step 878460 UPDECI: Nonbond update at step 878480 DYNA> 878500 1757.00000 -3778.10300 2002.06060 -5780.16360 293.42733 DYNA PROP> 21.40846 -3758.61794 2060.78334 19.48506 3486.48734 DYNA INTERN> 698.44339 944.06552 0.00000 371.33843 297.86468 DYNA EXTERN> -1830.14075 -3716.89282 0.00000 -2544.84206 0.00000 DYNA PRESS> 0.00000 -2324.32489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878500 UPDECI: Nonbond update at step 878520 UPDECI: Nonbond update at step 878540 UPDECI: Nonbond update at step 878560 UPDECI: Nonbond update at step 878580 DYNA> 878600 1757.20000 -3776.98967 2002.34694 -5779.33660 293.46929 DYNA PROP> 21.64046 -3759.70518 2062.38950 17.28448 1182.45885 DYNA INTERN> 715.48685 949.33437 0.00000 358.94421 284.79525 DYNA EXTERN> -1816.87317 -3731.51363 0.00000 -2539.51048 0.00000 DYNA PRESS> 0.00000 -788.30590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 878600 1757.20000 -3776.98967 2002.34694 -5779.33660 293.46929 DYNA PROP> 21.64046 -3758.76892 2062.38950 18.22075 1182.45885 DYNA INTERN> 715.48685 949.33437 0.00000 358.94421 284.79525 DYNA EXTERN> -1816.87317 -3731.51363 0.00000 -2539.51048 0.00000 DYNA PRESS> 0.00000 -788.30590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878600 UPDECI: Nonbond update at step 878620 UPDECI: Nonbond update at step 878640 UPDECI: Nonbond update at step 878660 UPDECI: Nonbond update at step 878680 DYNA> 878700 1757.40000 -3778.46452 2042.21772 -5820.68224 299.31286 DYNA PROP> 21.08279 -3758.74802 2100.38167 19.71650 1321.05059 DYNA INTERN> 668.32228 936.32309 0.00000 367.78960 305.13824 DYNA EXTERN> -1835.84784 -3714.46930 0.00000 -2547.93832 0.00000 DYNA PRESS> 0.00000 -880.70040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878700 UPDECI: Nonbond update at step 878720 UPDECI: Nonbond update at step 878740 UPDECI: Nonbond update at step 878760 UPDECI: Nonbond update at step 878780 DYNA> 878800 1757.60000 -3777.94987 2055.67702 -5833.62689 301.28549 DYNA PROP> 21.11904 -3758.46951 2113.57810 19.48035 1783.51420 DYNA INTERN> 663.37112 939.56148 0.00000 386.73304 288.30776 DYNA EXTERN> -1834.61995 -3736.03814 0.00000 -2540.94220 0.00000 DYNA PRESS> 0.00000 -1189.00947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 878800 1757.60000 -3777.94987 2055.67702 -5833.62689 301.28549 DYNA PROP> 21.11904 -3760.07774 2113.57810 17.87213 1783.51420 DYNA INTERN> 663.37112 939.56148 0.00000 386.73304 288.30776 DYNA EXTERN> -1834.61995 -3736.03814 0.00000 -2540.94220 0.00000 DYNA PRESS> 0.00000 -1189.00947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878800 UPDECI: Nonbond update at step 878820 UPDECI: Nonbond update at step 878840 UPDECI: Nonbond update at step 878860 UPDECI: Nonbond update at step 878880 DYNA> 878900 1757.80000 -3777.10162 2031.92757 -5809.02918 297.80471 DYNA PROP> 21.34257 -3758.59540 2091.22343 18.50622 3004.13255 DYNA INTERN> 645.59020 960.26608 0.00000 378.38388 299.41920 DYNA EXTERN> -1847.13444 -3712.28457 0.00000 -2533.26954 0.00000 DYNA PRESS> 0.00000 -2002.75503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 878900 UPDECI: Nonbond update at step 878920 UPDECI: Nonbond update at step 878940 UPDECI: Nonbond update at step 878960 UPDECI: Nonbond update at step 878980 DYNA> 879000 1758.00000 -3777.60108 2017.20377 -5794.80485 295.64675 DYNA PROP> 21.12143 -3757.52959 2074.92446 20.07149 2388.37214 DYNA INTERN> 657.93678 969.48943 0.00000 383.74341 304.96524 DYNA EXTERN> -1864.09276 -3718.52094 0.00000 -2528.32600 0.00000 DYNA PRESS> 0.00000 -1592.24809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1758.00000 -3778.30576 2040.24051 -5818.54627 299.02307 AVER PROP> 21.36090 -3758.76637 2098.84741 19.53939 2145.17759 AVER INTERN> 677.86263 931.98452 0.00000 371.12043 298.69471 AVER EXTERN> -1847.26046 -3708.69380 0.00000 -2542.25429 0.00000 AVER PRESS> 0.00000 -1430.11839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1758.00000 1.19171 23.33854 23.91406 3.42056 FLUC PROP> 0.22702 0.53131 22.69604 1.12569 739.64733 FLUC INTERN> 18.16043 20.25106 0.00000 13.25895 12.88476 FLUC EXTERN> 19.70339 15.88589 0.00000 10.25168 0.00000 FLUC PRESS> 0.00000 493.09822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.51546324E-04 9.51546324E-04 E AT STEP 0 : -3759.2426 -3759.2426 CORR. COEFFICIENT : 0.51700548 0.51700548 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 879000 1758.00000 -3777.60108 2017.20377 -5794.80485 295.64675 DYNA PROP> 21.12143 -3751.29201 2074.92446 26.30906 2388.37214 DYNA INTERN> 657.93678 969.48943 0.00000 383.74341 304.96524 DYNA EXTERN> -1864.09276 -3718.52094 0.00000 -2528.32600 0.00000 DYNA PRESS> 0.00000 -1592.24809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879000 UPDECI: Nonbond update at step 879020 UPDECI: Nonbond update at step 879040 UPDECI: Nonbond update at step 879060 UPDECI: Nonbond update at step 879080 DYNA> 879100 1758.20000 -3776.63474 2013.88072 -5790.51546 295.15971 DYNA PROP> 21.13581 -3757.07945 2072.25519 19.55529 366.91085 DYNA INTERN> 648.26590 952.85980 0.00000 406.49005 309.00594 DYNA EXTERN> -1840.71580 -3739.52911 0.00000 -2526.89225 0.00000 DYNA PRESS> 0.00000 -244.60724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879100 UPDECI: Nonbond update at step 879120 UPDECI: Nonbond update at step 879140 UPDECI: Nonbond update at step 879160 UPDECI: Nonbond update at step 879180 DYNA> 879200 1758.40000 -3775.41754 2022.95131 -5798.36885 296.48912 DYNA PROP> 21.64286 -3757.74974 2082.97547 17.66780 1207.00946 DYNA INTERN> 670.56834 947.10433 0.00000 364.82687 307.38973 DYNA EXTERN> -1851.64637 -3708.61714 0.00000 -2527.99461 0.00000 DYNA PRESS> 0.00000 -804.67298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 879200 1758.40000 -3775.41754 2022.95131 -5798.36885 296.48912 DYNA PROP> 21.64286 -3752.82389 2082.97547 22.59365 1207.00946 DYNA INTERN> 670.56834 947.10433 0.00000 364.82687 307.38973 DYNA EXTERN> -1851.64637 -3708.61714 0.00000 -2527.99461 0.00000 DYNA PRESS> 0.00000 -804.67298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879200 UPDECI: Nonbond update at step 879220 UPDECI: Nonbond update at step 879240 UPDECI: Nonbond update at step 879260 UPDECI: Nonbond update at step 879280 DYNA> 879300 1758.60000 -3777.80015 2021.17103 -5798.97118 296.22820 DYNA PROP> 21.28297 -3758.60947 2080.47056 19.19068 2551.99231 DYNA INTERN> 694.40898 959.80056 0.00000 372.40501 296.44922 DYNA EXTERN> -1875.65345 -3708.51541 0.00000 -2537.86609 0.00000 DYNA PRESS> 0.00000 -1701.32820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879300 UPDECI: Nonbond update at step 879320 UPDECI: Nonbond update at step 879340 UPDECI: Nonbond update at step 879360 UPDECI: Nonbond update at step 879380 DYNA> 879400 1758.80000 -3780.31565 2051.18679 -5831.50244 300.62739 DYNA PROP> 20.97037 -3758.66677 2107.75528 21.64888 761.92461 DYNA INTERN> 648.36249 917.59325 0.00000 384.49092 296.61124 DYNA EXTERN> -1808.37093 -3732.37126 0.00000 -2537.81816 0.00000 DYNA PRESS> 0.00000 -507.94974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 879400 1758.80000 -3780.31565 2051.18679 -5831.50244 300.62739 DYNA PROP> 20.97037 -3762.67794 2107.75528 17.63771 761.92461 DYNA INTERN> 648.36249 917.59325 0.00000 384.49092 296.61124 DYNA EXTERN> -1808.37093 -3732.37126 0.00000 -2537.81816 0.00000 DYNA PRESS> 0.00000 -507.94974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879400 UPDECI: Nonbond update at step 879420 UPDECI: Nonbond update at step 879440 UPDECI: Nonbond update at step 879460 UPDECI: Nonbond update at step 879480 DYNA> 879500 1759.00000 -3776.35415 2019.70018 -5796.05433 296.01263 DYNA PROP> 21.60803 -3758.79764 2080.06643 17.55651 2903.44835 DYNA INTERN> 667.05082 942.32546 0.00000 366.34099 308.09115 DYNA EXTERN> -1843.85844 -3683.89044 0.00000 -2552.11387 0.00000 DYNA PRESS> 0.00000 -1935.63224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879500 UPDECI: Nonbond update at step 879520 UPDECI: Nonbond update at step 879540 UPDECI: Nonbond update at step 879560 UPDECI: Nonbond update at step 879580 DYNA> 879600 1759.20000 -3778.15858 2041.29844 -5819.45702 299.17813 DYNA PROP> 21.31231 -3758.73357 2100.00435 19.42500 2556.07402 DYNA INTERN> 644.76361 931.77200 0.00000 375.47620 302.10965 DYNA EXTERN> -1813.26276 -3708.62043 0.00000 -2551.69529 0.00000 DYNA PRESS> 0.00000 -1704.04934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 879600 1759.20000 -3778.15858 2041.29844 -5819.45702 299.17813 DYNA PROP> 21.31231 -3757.88371 2100.00435 20.27487 2556.07402 DYNA INTERN> 644.76361 931.77200 0.00000 375.47620 302.10965 DYNA EXTERN> -1813.26276 -3708.62043 0.00000 -2551.69529 0.00000 DYNA PRESS> 0.00000 -1704.04934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879600 UPDECI: Nonbond update at step 879620 UPDECI: Nonbond update at step 879640 UPDECI: Nonbond update at step 879660 UPDECI: Nonbond update at step 879680 DYNA> 879700 1759.40000 -3777.85826 2020.55732 -5798.41558 296.13825 DYNA PROP> 21.36566 -3758.64466 2078.97746 19.21360 3889.60417 DYNA INTERN> 685.65449 943.92560 0.00000 374.94191 300.46965 DYNA EXTERN> -1816.81243 -3724.93345 0.00000 -2561.66136 0.00000 DYNA PRESS> 0.00000 -2593.06945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879700 UPDECI: Nonbond update at step 879720 UPDECI: Nonbond update at step 879740 UPDECI: Nonbond update at step 879760 UPDECI: Nonbond update at step 879780 DYNA> 879800 1759.60000 -3777.92750 2016.95057 -5794.87807 295.60964 DYNA PROP> 21.03975 -3757.73303 2074.64443 20.19447 1468.38907 DYNA INTERN> 656.65783 956.84851 0.00000 384.22353 294.32193 DYNA EXTERN> -1816.47957 -3713.50995 0.00000 -2556.94034 0.00000 DYNA PRESS> 0.00000 -978.92605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 879800 1759.60000 -3777.92750 2016.95057 -5794.87807 295.60964 DYNA PROP> 21.03975 -3757.83675 2074.64443 20.09075 1468.38907 DYNA INTERN> 656.65783 956.84851 0.00000 384.22353 294.32193 DYNA EXTERN> -1816.47957 -3713.50995 0.00000 -2556.94034 0.00000 DYNA PRESS> 0.00000 -978.92605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879800 UPDECI: Nonbond update at step 879820 UPDECI: Nonbond update at step 879840 UPDECI: Nonbond update at step 879860 UPDECI: Nonbond update at step 879880 DYNA> 879900 1759.80000 -3776.62767 2035.94036 -5812.56802 298.39283 DYNA PROP> 21.35926 -3757.38778 2094.17713 19.23989 3222.89544 DYNA INTERN> 699.88878 948.22016 0.00000 381.25183 284.72481 DYNA EXTERN> -1870.30172 -3713.91477 0.00000 -2542.43711 0.00000 DYNA PRESS> 0.00000 -2148.59696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 879900 UPDECI: Nonbond update at step 879920 UPDECI: Nonbond update at step 879940 UPDECI: Nonbond update at step 879960 UPDECI: Nonbond update at step 879980 DYNA> 880000 1760.00000 -3777.04883 2079.90828 -5856.95712 304.83689 DYNA PROP> 21.10118 -3757.58112 2137.63124 19.46771 3572.04314 DYNA INTERN> 674.29333 943.11703 0.00000 353.41025 287.90880 DYNA EXTERN> -1856.86656 -3717.77347 0.00000 -2541.04650 0.00000 DYNA PRESS> 0.00000 -2381.36209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1760.00000 -3777.50410 2037.91181 -5815.41590 298.68177 AVER PROP> 21.27346 -3758.05078 2096.28439 19.45331 2085.93375 AVER INTERN> 669.75370 935.14867 0.00000 379.99733 299.61101 AVER EXTERN> -1843.10609 -3713.76269 0.00000 -2543.05784 0.00000 AVER PRESS> 0.00000 -1390.62250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1760.00000 1.34871 25.37451 26.01861 3.71896 FLUC PROP> 0.23462 0.73112 24.75991 1.21419 819.83087 FLUC INTERN> 20.19539 20.79386 0.00000 12.89824 11.89354 FLUC EXTERN> 21.53610 19.22540 0.00000 12.16637 0.00000 FLUC PRESS> 0.00000 546.55391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.63252565E-05 -1.63252565E-05 E AT STEP 0 : -3758.0426 -3758.0426 CORR. COEFFICIENT : -6.44586342E-03 -6.44586342E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 880000 1760.00000 -3777.04883 2079.90828 -5856.95712 304.83689 DYNA PROP> 21.10118 -3762.82350 2137.63124 14.22533 3572.04314 DYNA INTERN> 674.29333 943.11703 0.00000 353.41025 287.90880 DYNA EXTERN> -1856.86656 -3717.77347 0.00000 -2541.04650 0.00000 DYNA PRESS> 0.00000 -2381.36209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880000 UPDECI: Nonbond update at step 880020 UPDECI: Nonbond update at step 880040 UPDECI: Nonbond update at step 880060 UPDECI: Nonbond update at step 880080 DYNA> 880100 1760.20000 -3777.62442 2041.05855 -5818.68298 299.14297 DYNA PROP> 21.17526 -3757.96939 2098.85234 19.65504 2430.38396 DYNA INTERN> 681.20422 947.53203 0.00000 369.46872 296.99780 DYNA EXTERN> -1855.49898 -3708.64136 0.00000 -2549.74541 0.00000 DYNA PRESS> 0.00000 -1620.25597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880100 UPDECI: Nonbond update at step 880120 UPDECI: Nonbond update at step 880140 UPDECI: Nonbond update at step 880160 UPDECI: Nonbond update at step 880180 DYNA> 880200 1760.40000 -3778.18610 2034.74254 -5812.92864 298.21728 DYNA PROP> 21.19583 -3757.74758 2091.96373 20.43852 2191.26424 DYNA INTERN> 657.32192 936.70652 0.00000 363.03770 319.33714 DYNA EXTERN> -1844.54707 -3702.01282 0.00000 -2542.77204 0.00000 DYNA PRESS> 0.00000 -1460.84282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 880200 1760.40000 -3778.18610 2034.74254 -5812.92864 298.21728 DYNA PROP> 21.19583 -3758.02578 2091.96373 20.16032 2191.26424 DYNA INTERN> 657.32192 936.70652 0.00000 363.03770 319.33714 DYNA EXTERN> -1844.54707 -3702.01282 0.00000 -2542.77204 0.00000 DYNA PRESS> 0.00000 -1460.84282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880200 UPDECI: Nonbond update at step 880220 UPDECI: Nonbond update at step 880240 UPDECI: Nonbond update at step 880260 UPDECI: Nonbond update at step 880280 DYNA> 880300 1760.60000 -3777.32559 2054.18313 -5831.50871 301.06654 DYNA PROP> 21.19568 -3757.22863 2111.64902 20.09695 2180.37372 DYNA INTERN> 676.29663 931.15924 0.00000 364.06975 307.56665 DYNA EXTERN> -1850.10425 -3714.36409 0.00000 -2546.13265 0.00000 DYNA PRESS> 0.00000 -1453.58248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880300 UPDECI: Nonbond update at step 880320 UPDECI: Nonbond update at step 880340 UPDECI: Nonbond update at step 880360 UPDECI: Nonbond update at step 880380 DYNA> 880400 1760.80000 -3777.75886 2055.89664 -5833.65550 301.31768 DYNA PROP> 21.25497 -3757.95593 2114.27616 19.80293 2471.77719 DYNA INTERN> 664.31712 943.89599 0.00000 357.07340 299.70674 DYNA EXTERN> -1830.75360 -3705.62910 0.00000 -2562.26605 0.00000 DYNA PRESS> 0.00000 -1647.85146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 880400 1760.80000 -3777.75886 2055.89664 -5833.65550 301.31768 DYNA PROP> 21.25497 -3760.67171 2114.27616 17.08715 2471.77719 DYNA INTERN> 664.31712 943.89599 0.00000 357.07340 299.70674 DYNA EXTERN> -1830.75360 -3705.62910 0.00000 -2562.26605 0.00000 DYNA PRESS> 0.00000 -1647.85146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880400 UPDECI: Nonbond update at step 880420 UPDECI: Nonbond update at step 880440 UPDECI: Nonbond update at step 880460 UPDECI: Nonbond update at step 880480 DYNA> 880500 1761.00000 -3776.44371 2054.27465 -5830.71835 301.07996 DYNA PROP> 21.28445 -3757.87238 2113.57031 18.57133 2872.06460 DYNA INTERN> 659.51484 970.69059 0.00000 362.13871 308.37960 DYNA EXTERN> -1869.43068 -3697.14158 0.00000 -2564.86982 0.00000 DYNA PRESS> 0.00000 -1914.70973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880500 UPDECI: Nonbond update at step 880520 UPDECI: Nonbond update at step 880540 UPDECI: Nonbond update at step 880560 UPDECI: Nonbond update at step 880580 DYNA> 880600 1761.20000 -3777.50835 2074.65124 -5852.15959 304.06640 DYNA PROP> 20.91819 -3756.12645 2131.42873 21.38190 715.07497 DYNA INTERN> 641.68491 922.83629 0.00000 365.44603 288.22833 DYNA EXTERN> -1816.80107 -3708.94579 0.00000 -2544.60829 0.00000 DYNA PRESS> 0.00000 -476.71665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 880600 1761.20000 -3777.50835 2074.65124 -5852.15959 304.06640 DYNA PROP> 20.91819 -3764.47286 2131.42873 13.03550 715.07497 DYNA INTERN> 641.68491 922.83629 0.00000 365.44603 288.22833 DYNA EXTERN> -1816.80107 -3708.94579 0.00000 -2544.60829 0.00000 DYNA PRESS> 0.00000 -476.71665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880600 UPDECI: Nonbond update at step 880620 UPDECI: Nonbond update at step 880640 UPDECI: Nonbond update at step 880660 UPDECI: Nonbond update at step 880680 DYNA> 880700 1761.40000 -3774.61623 2059.35535 -5833.97158 301.82460 DYNA PROP> 21.38265 -3755.83034 2118.74467 18.78589 2003.72300 DYNA INTERN> 678.15914 942.68886 0.00000 355.54802 294.84864 DYNA EXTERN> -1877.22681 -3687.87512 0.00000 -2540.11432 0.00000 DYNA PRESS> 0.00000 -1335.81533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880700 UPDECI: Nonbond update at step 880720 UPDECI: Nonbond update at step 880740 UPDECI: Nonbond update at step 880760 UPDECI: Nonbond update at step 880780 DYNA> 880800 1761.60000 -3773.73811 2032.06686 -5805.80497 297.82512 DYNA PROP> 21.74978 -3755.72968 2091.93355 18.00842 3558.50514 DYNA INTERN> 722.53668 947.45237 0.00000 359.12140 305.51003 DYNA EXTERN> -1875.46691 -3726.30523 0.00000 -2538.65331 0.00000 DYNA PRESS> 0.00000 -2372.33676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 880800 1761.60000 -3773.73811 2032.06686 -5805.80497 297.82512 DYNA PROP> 21.74978 -3762.55442 2091.93355 11.18369 3558.50514 DYNA INTERN> 722.53668 947.45237 0.00000 359.12140 305.51003 DYNA EXTERN> -1875.46691 -3726.30523 0.00000 -2538.65331 0.00000 DYNA PRESS> 0.00000 -2372.33676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880800 UPDECI: Nonbond update at step 880820 UPDECI: Nonbond update at step 880840 UPDECI: Nonbond update at step 880860 UPDECI: Nonbond update at step 880880 DYNA> 880900 1761.80000 -3776.11185 2053.81710 -5829.92895 301.01290 DYNA PROP> 20.90339 -3754.36734 2110.18193 21.74451 1957.30852 DYNA INTERN> 652.50311 942.99020 0.00000 377.42065 328.01889 DYNA EXTERN> -1871.71613 -3750.02618 0.00000 -2509.11949 0.00000 DYNA PRESS> 0.00000 -1304.87235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 880900 UPDECI: Nonbond update at step 880920 UPDECI: Nonbond update at step 880940 UPDECI: Nonbond update at step 880960 UPDECI: Nonbond update at step 880980 DYNA> 881000 1762.00000 -3776.03698 2035.44915 -5811.48613 298.32084 DYNA PROP> 21.02024 -3755.01733 2092.91187 21.01965 2226.46529 DYNA INTERN> 664.67362 961.83830 0.00000 382.23595 284.10671 DYNA EXTERN> -1876.88489 -3717.27642 0.00000 -2510.17940 0.00000 DYNA PRESS> 0.00000 -1484.31019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1762.00000 -3776.07976 2047.12425 -5823.20402 300.03197 AVER PROP> 21.22583 -3756.61769 2105.50657 19.46207 2065.67559 AVER INTERN> 664.27691 947.68125 0.00000 367.17402 303.40125 AVER EXTERN> -1849.93999 -3714.39685 0.00000 -2541.40061 0.00000 AVER PRESS> 0.00000 -1377.11706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1762.00000 1.59960 26.82928 27.29172 3.93217 FLUC PROP> 0.19870 1.30772 26.29266 1.08938 674.52052 FLUC INTERN> 16.74008 21.53002 0.00000 11.84129 11.33354 FLUC EXTERN> 21.22895 23.20941 0.00000 17.52044 0.00000 FLUC PRESS> 0.00000 449.68035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.01006369E-03 4.01006369E-03 E AT STEP 0 : -3758.6247 -3758.6247 CORR. COEFFICIENT : 0.88520660 0.88520660 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 881000 1762.00000 -3776.03698 2035.44915 -5811.48613 298.32084 DYNA PROP> 21.02024 -3757.24406 2092.91187 18.79292 2226.46529 DYNA INTERN> 664.67362 961.83830 0.00000 382.23595 284.10671 DYNA EXTERN> -1876.88489 -3717.27642 0.00000 -2510.17940 0.00000 DYNA PRESS> 0.00000 -1484.31019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881000 UPDECI: Nonbond update at step 881020 UPDECI: Nonbond update at step 881040 UPDECI: Nonbond update at step 881060 UPDECI: Nonbond update at step 881080 DYNA> 881100 1762.20000 -3775.52401 2070.16483 -5845.68884 303.40886 DYNA PROP> 21.22376 -3754.77079 2128.49483 20.75322 2435.71827 DYNA INTERN> 663.25164 940.30293 0.00000 383.10136 297.28879 DYNA EXTERN> -1872.96545 -3740.85671 0.00000 -2515.81139 0.00000 DYNA PRESS> 0.00000 -1623.81218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881100 UPDECI: Nonbond update at step 881120 UPDECI: Nonbond update at step 881140 UPDECI: Nonbond update at step 881160 UPDECI: Nonbond update at step 881180 DYNA> 881200 1762.40000 -3773.12809 1995.35723 -5768.48533 292.44486 DYNA PROP> 21.62495 -3753.86071 2054.99065 19.26738 1960.79699 DYNA INTERN> 699.13453 951.55376 0.00000 390.55514 300.56552 DYNA EXTERN> -1869.01313 -3732.07206 0.00000 -2509.20908 0.00000 DYNA PRESS> 0.00000 -1307.19799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 881200 1762.40000 -3773.12809 1995.35723 -5768.48533 292.44486 DYNA PROP> 21.62495 -3752.06188 2054.99065 21.06621 1960.79699 DYNA INTERN> 699.13453 951.55376 0.00000 390.55514 300.56552 DYNA EXTERN> -1869.01313 -3732.07206 0.00000 -2509.20908 0.00000 DYNA PRESS> 0.00000 -1307.19799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881200 UPDECI: Nonbond update at step 881220 UPDECI: Nonbond update at step 881240 UPDECI: Nonbond update at step 881260 UPDECI: Nonbond update at step 881280 DYNA> 881300 1762.60000 -3772.67019 2050.58734 -5823.25753 300.53953 DYNA PROP> 21.49255 -3753.98828 2110.16754 18.68192 2333.63939 DYNA INTERN> 680.86384 917.33226 0.00000 370.75993 307.57737 DYNA EXTERN> -1864.76349 -3745.04633 0.00000 -2489.98111 0.00000 DYNA PRESS> 0.00000 -1555.75960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881300 UPDECI: Nonbond update at step 881320 UPDECI: Nonbond update at step 881340 UPDECI: Nonbond update at step 881360 UPDECI: Nonbond update at step 881380 DYNA> 881400 1762.80000 -3772.90956 2041.80512 -5814.71469 299.25239 DYNA PROP> 21.30678 -3754.04694 2100.53738 18.86262 2407.00744 DYNA INTERN> 665.87969 976.52777 0.00000 361.51829 287.37169 DYNA EXTERN> -1875.91624 -3721.70536 0.00000 -2508.39052 0.00000 DYNA PRESS> 0.00000 -1604.67163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 881400 1762.80000 -3772.90956 2041.80512 -5814.71469 299.25239 DYNA PROP> 21.30678 -3747.88069 2100.53738 25.02887 2407.00744 DYNA INTERN> 665.87969 976.52777 0.00000 361.51829 287.37169 DYNA EXTERN> -1875.91624 -3721.70536 0.00000 -2508.39052 0.00000 DYNA PRESS> 0.00000 -1604.67163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881400 UPDECI: Nonbond update at step 881420 UPDECI: Nonbond update at step 881440 UPDECI: Nonbond update at step 881460 UPDECI: Nonbond update at step 881480 DYNA> 881500 1763.00000 -3774.74508 2023.23732 -5797.98239 296.53104 DYNA PROP> 21.11971 -3755.38804 2081.58886 19.35704 1998.64122 DYNA INTERN> 681.97720 953.40205 0.00000 361.62688 286.55078 DYNA EXTERN> -1834.86146 -3726.96876 0.00000 -2519.70909 0.00000 DYNA PRESS> 0.00000 -1332.42748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881500 UPDECI: Nonbond update at step 881520 UPDECI: Nonbond update at step 881540 UPDECI: Nonbond update at step 881560 UPDECI: Nonbond update at step 881580 DYNA> 881600 1763.20000 -3775.40305 2030.73831 -5806.14136 297.63041 DYNA PROP> 21.12110 -3756.12671 2089.36482 19.27635 1653.35656 DYNA INTERN> 667.70789 944.19035 0.00000 363.30555 304.77776 DYNA EXTERN> -1847.94985 -3696.98827 0.00000 -2541.18479 0.00000 DYNA PRESS> 0.00000 -1102.23770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 881600 1763.20000 -3775.40305 2030.73831 -5806.14136 297.63041 DYNA PROP> 21.12110 -3760.72304 2089.36482 14.68001 1653.35656 DYNA INTERN> 667.70789 944.19035 0.00000 363.30555 304.77776 DYNA EXTERN> -1847.94985 -3696.98827 0.00000 -2541.18479 0.00000 DYNA PRESS> 0.00000 -1102.23770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881600 UPDECI: Nonbond update at step 881620 UPDECI: Nonbond update at step 881640 UPDECI: Nonbond update at step 881660 UPDECI: Nonbond update at step 881680 DYNA> 881700 1763.40000 -3774.64607 2037.79009 -5812.43616 298.66393 DYNA PROP> 20.93164 -3754.60808 2095.79319 20.03799 -70.66895 DYNA INTERN> 593.12016 983.15669 0.00000 366.52294 311.78357 DYNA EXTERN> -1844.38603 -3682.29246 0.00000 -2540.34104 0.00000 DYNA PRESS> 0.00000 47.11263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881700 UPDECI: Nonbond update at step 881720 UPDECI: Nonbond update at step 881740 UPDECI: Nonbond update at step 881760 UPDECI: Nonbond update at step 881780 DYNA> 881800 1763.60000 -3773.48236 1988.76835 -5762.25071 291.47918 DYNA PROP> 21.19662 -3754.36479 2047.91351 19.11757 2182.68341 DYNA INTERN> 676.73729 979.13686 0.00000 348.28073 326.64479 DYNA EXTERN> -1848.74436 -3711.51573 0.00000 -2532.79028 0.00000 DYNA PRESS> 0.00000 -1455.12227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 881800 1763.60000 -3773.48236 1988.76835 -5762.25071 291.47918 DYNA PROP> 21.19662 -3752.77190 2047.91351 20.71045 2182.68341 DYNA INTERN> 676.73729 979.13686 0.00000 348.28073 326.64479 DYNA EXTERN> -1848.74436 -3711.51573 0.00000 -2532.79028 0.00000 DYNA PRESS> 0.00000 -1455.12227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881800 UPDECI: Nonbond update at step 881820 UPDECI: Nonbond update at step 881840 UPDECI: Nonbond update at step 881860 UPDECI: Nonbond update at step 881880 DYNA> 881900 1763.80000 -3774.65364 2076.89246 -5851.54611 304.39488 DYNA PROP> 21.29112 -3754.64527 2135.14316 20.00838 2724.42906 DYNA INTERN> 687.25329 916.05207 0.00000 361.65894 296.57182 DYNA EXTERN> -1832.21605 -3739.12428 0.00000 -2541.74191 0.00000 DYNA PRESS> 0.00000 -1816.28604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 881900 UPDECI: Nonbond update at step 881920 UPDECI: Nonbond update at step 881940 UPDECI: Nonbond update at step 881960 UPDECI: Nonbond update at step 881980 DYNA> 882000 1764.00000 -3772.97258 2034.26203 -5807.23460 298.14685 DYNA PROP> 21.39438 -3755.02894 2094.12767 17.94364 2264.54188 DYNA INTERN> 650.42472 937.06809 0.00000 357.68477 338.13768 DYNA EXTERN> -1854.66393 -3687.64017 0.00000 -2548.24577 0.00000 DYNA PRESS> 0.00000 -1509.69459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1764.00000 -3774.16778 2042.81347 -5816.98125 299.40018 AVER PROP> 21.23449 -3754.62185 2101.46282 19.54593 2136.95006 AVER INTERN> 664.53709 951.30554 0.00000 368.52728 305.03536 AVER EXTERN> -1865.00466 -3717.56327 0.00000 -2523.81858 0.00000 AVER PRESS> 0.00000 -1424.63337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1764.00000 1.30542 24.33142 25.07677 3.56608 FLUC PROP> 0.22909 0.68995 23.69176 1.24781 755.93353 FLUC INTERN> 19.56145 20.20979 0.00000 10.92600 12.53916 FLUC EXTERN> 22.94025 21.83846 0.00000 16.22849 0.00000 FLUC PRESS> 0.00000 503.95569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.11740101E-04 -2.11740101E-04 E AT STEP 0 : -3754.5159 -3754.5159 CORR. COEFFICIENT : -8.85919201E-02 -8.85919201E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 882000 1764.00000 -3772.97258 2034.26203 -5807.23460 298.14685 DYNA PROP> 21.39438 -3759.47519 2094.12767 13.49739 2264.54188 DYNA INTERN> 650.42472 937.06809 0.00000 357.68477 338.13768 DYNA EXTERN> -1854.66393 -3687.64017 0.00000 -2548.24577 0.00000 DYNA PRESS> 0.00000 -1509.69459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882000 UPDECI: Nonbond update at step 882020 UPDECI: Nonbond update at step 882040 UPDECI: Nonbond update at step 882060 UPDECI: Nonbond update at step 882080 DYNA> 882100 1764.20000 -3773.52049 2060.57826 -5834.09875 302.00383 DYNA PROP> 21.25684 -3753.74269 2119.19897 19.77780 2961.27163 DYNA INTERN> 679.78311 950.59449 0.00000 359.96419 302.06838 DYNA EXTERN> -1858.48817 -3721.40035 0.00000 -2546.62040 0.00000 DYNA PRESS> 0.00000 -1974.18108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882100 UPDECI: Nonbond update at step 882120 UPDECI: Nonbond update at step 882140 UPDECI: Nonbond update at step 882160 UPDECI: Nonbond update at step 882180 DYNA> 882200 1764.40000 -3774.46543 2061.80619 -5836.27163 302.18380 DYNA PROP> 21.26859 -3754.72545 2120.39710 19.73998 2082.22027 DYNA INTERN> 656.11678 957.94806 0.00000 373.69277 287.08998 DYNA EXTERN> -1853.97167 -3717.75325 0.00000 -2539.39429 0.00000 DYNA PRESS> 0.00000 -1388.14685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 882200 1764.40000 -3774.46543 2061.80619 -5836.27163 302.18380 DYNA PROP> 21.26859 -3751.53687 2120.39710 22.92857 2082.22027 DYNA INTERN> 656.11678 957.94806 0.00000 373.69277 287.08998 DYNA EXTERN> -1853.97167 -3717.75325 0.00000 -2539.39429 0.00000 DYNA PRESS> 0.00000 -1388.14685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882200 UPDECI: Nonbond update at step 882220 UPDECI: Nonbond update at step 882240 UPDECI: Nonbond update at step 882260 UPDECI: Nonbond update at step 882280 DYNA> 882300 1764.60000 -3776.10920 2051.66513 -5827.77433 300.69750 DYNA PROP> 20.98120 -3755.03741 2109.06265 21.07178 2901.48987 DYNA INTERN> 641.33928 967.20478 0.00000 370.31946 307.03817 DYNA EXTERN> -1845.50064 -3714.70301 0.00000 -2553.47238 0.00000 DYNA PRESS> 0.00000 -1934.32658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882300 UPDECI: Nonbond update at step 882320 UPDECI: Nonbond update at step 882340 UPDECI: Nonbond update at step 882360 UPDECI: Nonbond update at step 882380 DYNA> 882400 1764.80000 -3774.77675 2048.79394 -5823.57069 300.27669 DYNA PROP> 21.15898 -3754.97503 2107.52820 19.80172 1182.95768 DYNA INTERN> 644.91121 957.35004 0.00000 384.72214 292.85159 DYNA EXTERN> -1816.15072 -3735.75024 0.00000 -2551.50472 0.00000 DYNA PRESS> 0.00000 -788.63845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 882400 1764.80000 -3774.77675 2048.79394 -5823.57069 300.27669 DYNA PROP> 21.15898 -3751.02369 2107.52820 23.75306 1182.95768 DYNA INTERN> 644.91121 957.35004 0.00000 384.72214 292.85159 DYNA EXTERN> -1816.15072 -3735.75024 0.00000 -2551.50472 0.00000 DYNA PRESS> 0.00000 -788.63845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882400 UPDECI: Nonbond update at step 882420 UPDECI: Nonbond update at step 882440 UPDECI: Nonbond update at step 882460 UPDECI: Nonbond update at step 882480 DYNA> 882500 1765.00000 -3774.60333 2014.96621 -5789.56955 295.31881 DYNA PROP> 21.18010 -3754.70520 2073.39224 19.89813 2117.70101 DYNA INTERN> 667.83284 963.83002 0.00000 371.41707 306.04626 DYNA EXTERN> -1837.28919 -3713.13918 0.00000 -2548.26738 0.00000 DYNA PRESS> 0.00000 -1411.80067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882500 UPDECI: Nonbond update at step 882520 UPDECI: Nonbond update at step 882540 UPDECI: Nonbond update at step 882560 UPDECI: Nonbond update at step 882580 DYNA> 882600 1765.20000 -3774.14205 2072.81620 -5846.95826 303.79746 DYNA PROP> 21.17239 -3754.39243 2131.36419 19.74963 1294.08194 DYNA INTERN> 660.02436 913.48239 0.00000 386.72657 283.63240 DYNA EXTERN> -1847.92162 -3703.49751 0.00000 -2539.40485 0.00000 DYNA PRESS> 0.00000 -862.72130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 882600 1765.20000 -3774.14205 2072.81620 -5846.95826 303.79746 DYNA PROP> 21.17239 -3751.96975 2131.36419 22.17231 1294.08194 DYNA INTERN> 660.02436 913.48239 0.00000 386.72657 283.63240 DYNA EXTERN> -1847.92162 -3703.49751 0.00000 -2539.40485 0.00000 DYNA PRESS> 0.00000 -862.72130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882600 UPDECI: Nonbond update at step 882620 UPDECI: Nonbond update at step 882640 UPDECI: Nonbond update at step 882660 UPDECI: Nonbond update at step 882680 DYNA> 882700 1765.40000 -3773.89914 2035.33563 -5809.23477 298.30420 DYNA PROP> 21.24911 -3754.32235 2094.15196 19.57679 2110.52902 DYNA INTERN> 657.19522 957.35318 0.00000 369.10601 288.05953 DYNA EXTERN> -1829.35634 -3714.45989 0.00000 -2537.13247 0.00000 DYNA PRESS> 0.00000 -1407.01935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882700 UPDECI: Nonbond update at step 882720 UPDECI: Nonbond update at step 882740 UPDECI: Nonbond update at step 882760 UPDECI: Nonbond update at step 882780 DYNA> 882800 1765.60000 -3772.38914 2011.94857 -5784.33771 294.87653 DYNA PROP> 21.66330 -3754.88068 2072.84832 17.50846 3836.65634 DYNA INTERN> 687.01886 1001.89150 0.00000 372.94855 304.88361 DYNA EXTERN> -1880.95616 -3734.80182 0.00000 -2535.32224 0.00000 DYNA PRESS> 0.00000 -2557.77090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 882800 1765.60000 -3772.38914 2011.94857 -5784.33771 294.87653 DYNA PROP> 21.66330 -3748.13612 2072.84832 24.25302 3836.65634 DYNA INTERN> 687.01886 1001.89150 0.00000 372.94855 304.88361 DYNA EXTERN> -1880.95616 -3734.80182 0.00000 -2535.32224 0.00000 DYNA PRESS> 0.00000 -2557.77090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882800 UPDECI: Nonbond update at step 882820 UPDECI: Nonbond update at step 882840 UPDECI: Nonbond update at step 882860 UPDECI: Nonbond update at step 882880 DYNA> 882900 1765.80000 -3772.48230 2041.70248 -5814.18478 299.23735 DYNA PROP> 21.45245 -3754.10900 2101.55648 18.37330 654.21028 DYNA INTERN> 654.45978 977.15613 0.00000 346.49452 310.01568 DYNA EXTERN> -1844.26616 -3732.98946 0.00000 -2525.05527 0.00000 DYNA PRESS> 0.00000 -436.14019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 882900 UPDECI: Nonbond update at step 882920 UPDECI: Nonbond update at step 882940 UPDECI: Nonbond update at step 882960 UPDECI: Nonbond update at step 882980 DYNA> 883000 1766.00000 -3773.21578 2036.36682 -5809.58260 298.45534 DYNA PROP> 21.20729 -3754.86051 2095.88162 18.35527 2070.08976 DYNA INTERN> 678.77297 948.64622 0.00000 379.57800 293.96386 DYNA EXTERN> -1852.50352 -3719.08346 0.00000 -2538.95667 0.00000 DYNA PRESS> 0.00000 -1380.05984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1766.00000 -3774.15229 2041.76763 -5815.91992 299.24689 AVER PROP> 21.25481 -3754.56483 2100.52379 19.58747 2057.48455 AVER INTERN> 662.53507 953.33422 0.00000 368.67708 299.21358 AVER EXTERN> -1842.22245 -3716.69862 0.00000 -2540.75881 0.00000 AVER PRESS> 0.00000 -1371.65637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1766.00000 1.16999 23.97757 24.66233 3.51422 FLUC PROP> 0.20990 0.44241 23.31428 1.19290 684.87070 FLUC INTERN> 17.32119 19.67473 0.00000 11.75811 13.03011 FLUC EXTERN> 17.88928 12.71013 0.00000 8.46715 0.00000 FLUC PRESS> 0.00000 456.58047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.10150798E-04 3.10150798E-04 E AT STEP 0 : -3754.7201 -3754.7201 CORR. COEFFICIENT : 0.20237650 0.20237650 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 883000 1766.00000 -3773.21578 2036.36682 -5809.58260 298.45534 DYNA PROP> 21.20729 -3754.18123 2095.88162 19.03455 2070.08976 DYNA INTERN> 678.77297 948.64622 0.00000 379.57800 293.96386 DYNA EXTERN> -1852.50352 -3719.08346 0.00000 -2538.95667 0.00000 DYNA PRESS> 0.00000 -1380.05984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883000 UPDECI: Nonbond update at step 883020 UPDECI: Nonbond update at step 883040 UPDECI: Nonbond update at step 883060 UPDECI: Nonbond update at step 883080 DYNA> 883100 1766.20000 -3773.54505 2020.02163 -5793.56668 296.05974 DYNA PROP> 21.45936 -3754.52768 2079.98937 19.01737 2700.48234 DYNA INTERN> 679.23059 985.08181 0.00000 351.30402 303.19348 DYNA EXTERN> -1863.21981 -3705.84711 0.00000 -2543.30965 0.00000 DYNA PRESS> 0.00000 -1800.32156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883100 UPDECI: Nonbond update at step 883120 UPDECI: Nonbond update at step 883140 UPDECI: Nonbond update at step 883160 UPDECI: Nonbond update at step 883180 DYNA> 883200 1766.40000 -3774.02323 2050.01070 -5824.03394 300.45502 DYNA PROP> 21.17047 -3754.63016 2108.83518 19.39307 1794.11369 DYNA INTERN> 663.66500 951.48264 0.00000 345.41931 303.56734 DYNA EXTERN> -1850.88201 -3703.99295 0.00000 -2533.29326 0.00000 DYNA PRESS> 0.00000 -1196.07579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 883200 1766.40000 -3774.02323 2050.01070 -5824.03394 300.45502 DYNA PROP> 21.17047 -3757.43625 2108.83518 16.58698 1794.11369 DYNA INTERN> 663.66500 951.48264 0.00000 345.41931 303.56734 DYNA EXTERN> -1850.88201 -3703.99295 0.00000 -2533.29326 0.00000 DYNA PRESS> 0.00000 -1196.07579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883200 UPDECI: Nonbond update at step 883220 UPDECI: Nonbond update at step 883240 UPDECI: Nonbond update at step 883260 UPDECI: Nonbond update at step 883280 DYNA> 883300 1766.60000 -3774.43683 2045.45246 -5819.88929 299.78695 DYNA PROP> 21.20861 -3754.53719 2103.98810 19.89964 1485.79195 DYNA INTERN> 660.28113 964.26359 0.00000 345.05301 301.60453 DYNA EXTERN> -1831.24909 -3720.83227 0.00000 -2539.01020 0.00000 DYNA PRESS> 0.00000 -990.52797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883300 UPDECI: Nonbond update at step 883320 UPDECI: Nonbond update at step 883340 UPDECI: Nonbond update at step 883360 UPDECI: Nonbond update at step 883380 DYNA> 883400 1766.80000 -3773.71631 2009.21421 -5782.93052 294.47578 DYNA PROP> 21.32354 -3754.84566 2068.54156 18.87066 2087.09895 DYNA INTERN> 674.31283 952.63938 0.00000 379.57126 297.32378 DYNA EXTERN> -1804.38066 -3737.24079 0.00000 -2545.15632 0.00000 DYNA PRESS> 0.00000 -1391.39930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 883400 1766.80000 -3773.71631 2009.21421 -5782.93052 294.47578 DYNA PROP> 21.32354 -3761.17818 2068.54156 12.53814 2087.09895 DYNA INTERN> 674.31283 952.63938 0.00000 379.57126 297.32378 DYNA EXTERN> -1804.38066 -3737.24079 0.00000 -2545.15632 0.00000 DYNA PRESS> 0.00000 -1391.39930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883400 UPDECI: Nonbond update at step 883420 UPDECI: Nonbond update at step 883440 UPDECI: Nonbond update at step 883460 UPDECI: Nonbond update at step 883480 DYNA> 883500 1767.00000 -3774.97256 2010.80096 -5785.77353 294.70834 DYNA PROP> 21.06005 -3755.43605 2069.40259 19.53652 3293.40990 DYNA INTERN> 675.83728 966.67062 0.00000 371.14037 308.86731 DYNA EXTERN> -1857.38585 -3681.75962 0.00000 -2569.14363 0.00000 DYNA PRESS> 0.00000 -2195.60660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883500 UPDECI: Nonbond update at step 883520 UPDECI: Nonbond update at step 883540 UPDECI: Nonbond update at step 883560 UPDECI: Nonbond update at step 883580 DYNA> 883600 1767.20000 -3774.65354 2072.37061 -5847.02414 303.73215 DYNA PROP> 21.08802 -3754.73078 2130.28769 19.92275 2700.30963 DYNA INTERN> 664.61314 954.61638 0.00000 364.82775 284.82440 DYNA EXTERN> -1873.39394 -3682.16730 0.00000 -2560.34458 0.00000 DYNA PRESS> 0.00000 -1800.20642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 883600 1767.20000 -3774.65354 2072.37061 -5847.02414 303.73215 DYNA PROP> 21.08802 -3752.43223 2130.28769 22.22131 2700.30963 DYNA INTERN> 664.61314 954.61638 0.00000 364.82775 284.82440 DYNA EXTERN> -1873.39394 -3682.16730 0.00000 -2560.34458 0.00000 DYNA PRESS> 0.00000 -1800.20642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883600 UPDECI: Nonbond update at step 883620 UPDECI: Nonbond update at step 883640 UPDECI: Nonbond update at step 883660 UPDECI: Nonbond update at step 883680 DYNA> 883700 1767.40000 -3774.01431 2080.97831 -5854.99262 304.99371 DYNA PROP> 21.17495 -3754.88063 2139.11172 19.13368 3080.61131 DYNA INTERN> 675.90342 963.10419 0.00000 349.31716 272.84549 DYNA EXTERN> -1860.69826 -3708.71533 0.00000 -2546.74929 0.00000 DYNA PRESS> 0.00000 -2053.74087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883700 UPDECI: Nonbond update at step 883720 UPDECI: Nonbond update at step 883740 UPDECI: Nonbond update at step 883760 UPDECI: Nonbond update at step 883780 DYNA> 883800 1767.60000 -3773.86325 2042.79915 -5816.66240 299.39808 DYNA PROP> 20.88991 -3753.73269 2100.04440 20.13056 2458.05637 DYNA INTERN> 644.78747 951.52568 0.00000 374.79211 319.13878 DYNA EXTERN> -1859.55313 -3707.90397 0.00000 -2539.44934 0.00000 DYNA PRESS> 0.00000 -1638.70425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 883800 1767.60000 -3773.86325 2042.79915 -5816.66240 299.39808 DYNA PROP> 20.88991 -3755.54658 2100.04440 18.31667 2458.05637 DYNA INTERN> 644.78747 951.52568 0.00000 374.79211 319.13878 DYNA EXTERN> -1859.55313 -3707.90397 0.00000 -2539.44934 0.00000 DYNA PRESS> 0.00000 -1638.70425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883800 UPDECI: Nonbond update at step 883820 UPDECI: Nonbond update at step 883840 UPDECI: Nonbond update at step 883860 UPDECI: Nonbond update at step 883880 DYNA> 883900 1767.80000 -3772.85477 2051.82176 -5824.67653 300.72045 DYNA PROP> 21.25459 -3754.40994 2111.23972 18.44483 1115.96217 DYNA INTERN> 647.22065 948.35209 0.00000 361.26433 295.93848 DYNA EXTERN> -1835.84607 -3709.92837 0.00000 -2531.67764 0.00000 DYNA PRESS> 0.00000 -743.97478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 883900 UPDECI: Nonbond update at step 883920 UPDECI: Nonbond update at step 883940 UPDECI: Nonbond update at step 883960 UPDECI: Nonbond update at step 883980 DYNA> 884000 1768.00000 -3774.30262 2098.30501 -5872.60763 307.53316 DYNA PROP> 20.80396 -3753.86051 2155.70935 20.44211 811.18910 DYNA INTERN> 649.81328 937.07703 0.00000 347.75840 312.42824 DYNA EXTERN> -1842.35105 -3754.98989 0.00000 -2522.34363 0.00000 DYNA PRESS> 0.00000 -540.79273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1768.00000 -3774.04505 2041.17887 -5815.22392 299.16060 AVER PROP> 21.18192 -3754.51701 2099.75991 19.52805 2106.85984 AVER INTERN> 665.15165 952.85219 0.00000 361.82855 301.01941 AVER EXTERN> -1845.65208 -3707.17553 0.00000 -2543.24812 0.00000 AVER PRESS> 0.00000 -1404.57322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1768.00000 1.12234 27.17523 27.72550 3.98287 FLUC PROP> 0.22123 0.36828 26.54712 1.13870 691.54614 FLUC INTERN> 18.73881 22.48091 0.00000 12.83954 11.34617 FLUC EXTERN> 21.36260 22.07220 0.00000 11.29082 0.00000 FLUC PRESS> 0.00000 461.03076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.58568317E-04 5.58568317E-04 E AT STEP 0 : -3754.7966 -3754.7966 CORR. COEFFICIENT : 0.43783517 0.43783517 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 884000 1768.00000 -3774.30262 2098.30501 -5872.60763 307.53316 DYNA PROP> 20.80396 -3756.06973 2155.70935 18.23289 811.18910 DYNA INTERN> 649.81328 937.07703 0.00000 347.75840 312.42824 DYNA EXTERN> -1842.35105 -3754.98989 0.00000 -2522.34363 0.00000 DYNA PRESS> 0.00000 -540.79273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884000 UPDECI: Nonbond update at step 884020 UPDECI: Nonbond update at step 884040 UPDECI: Nonbond update at step 884060 UPDECI: Nonbond update at step 884080 DYNA> 884100 1768.20000 -3773.75269 2064.77698 -5838.52966 302.61920 DYNA PROP> 21.08865 -3752.82928 2122.83788 20.92341 2705.41731 DYNA INTERN> 656.89434 945.85839 0.00000 380.57527 315.67881 DYNA EXTERN> -1868.31519 -3739.11252 0.00000 -2530.10875 0.00000 DYNA PRESS> 0.00000 -1803.61154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884100 UPDECI: Nonbond update at step 884120 UPDECI: Nonbond update at step 884140 UPDECI: Nonbond update at step 884160 UPDECI: Nonbond update at step 884180 DYNA> 884200 1768.40000 -3773.39745 2068.26306 -5841.66051 303.13013 DYNA PROP> 21.09822 -3753.03199 2126.58089 20.36546 1305.22665 DYNA INTERN> 665.99644 961.64128 0.00000 363.94703 293.16141 DYNA EXTERN> -1853.59302 -3744.51669 0.00000 -2528.29697 0.00000 DYNA PRESS> 0.00000 -870.15110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 884200 1768.40000 -3773.39745 2068.26306 -5841.66051 303.13013 DYNA PROP> 21.09822 -3759.51330 2126.58089 13.88416 1305.22665 DYNA INTERN> 665.99644 961.64128 0.00000 363.94703 293.16141 DYNA EXTERN> -1853.59302 -3744.51669 0.00000 -2528.29697 0.00000 DYNA PRESS> 0.00000 -870.15110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884200 UPDECI: Nonbond update at step 884220 UPDECI: Nonbond update at step 884240 UPDECI: Nonbond update at step 884260 UPDECI: Nonbond update at step 884280 DYNA> 884300 1768.60000 -3772.54332 2042.81129 -5815.35461 299.39986 DYNA PROP> 21.63899 -3754.38986 2103.51910 18.15346 1787.52814 DYNA INTERN> 672.38065 957.86336 0.00000 382.45991 304.97454 DYNA EXTERN> -1819.56278 -3777.27071 0.00000 -2536.19959 0.00000 DYNA PRESS> 0.00000 -1191.68542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884300 UPDECI: Nonbond update at step 884320 UPDECI: Nonbond update at step 884340 UPDECI: Nonbond update at step 884360 UPDECI: Nonbond update at step 884380 DYNA> 884400 1768.80000 -3774.42229 2049.30289 -5823.72518 300.35128 DYNA PROP> 21.51118 -3755.16431 2108.67988 19.25798 3079.36293 DYNA INTERN> 710.34361 915.64528 0.00000 399.01842 280.21460 DYNA EXTERN> -1834.32613 -3737.68787 0.00000 -2556.93308 0.00000 DYNA PRESS> 0.00000 -2052.90862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 884400 1768.80000 -3774.42229 2049.30289 -5823.72518 300.35128 DYNA PROP> 21.51118 -3760.16469 2108.67988 14.25760 3079.36293 DYNA INTERN> 710.34361 915.64528 0.00000 399.01842 280.21460 DYNA EXTERN> -1834.32613 -3737.68787 0.00000 -2556.93308 0.00000 DYNA PRESS> 0.00000 -2052.90862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884400 UPDECI: Nonbond update at step 884420 UPDECI: Nonbond update at step 884440 UPDECI: Nonbond update at step 884460 UPDECI: Nonbond update at step 884480 DYNA> 884500 1769.00000 -3772.67606 2005.25137 -5777.92743 293.89497 DYNA PROP> 21.49188 -3755.55266 2066.25913 17.12340 1137.92762 DYNA INTERN> 645.98038 983.41955 0.00000 367.16861 299.60086 DYNA EXTERN> -1817.16354 -3684.33054 0.00000 -2572.60275 0.00000 DYNA PRESS> 0.00000 -758.61842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884500 UPDECI: Nonbond update at step 884520 UPDECI: Nonbond update at step 884540 UPDECI: Nonbond update at step 884560 UPDECI: Nonbond update at step 884580 DYNA> 884600 1769.20000 -3774.21086 2047.33461 -5821.54547 300.06280 DYNA PROP> 21.35317 -3754.03721 2106.24224 20.17366 3567.86511 DYNA INTERN> 675.87797 958.54387 0.00000 366.60967 295.50595 DYNA EXTERN> -1844.48564 -3726.67146 0.00000 -2546.92583 0.00000 DYNA PRESS> 0.00000 -2378.57674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 884600 1769.20000 -3774.21086 2047.33461 -5821.54547 300.06280 DYNA PROP> 21.35317 -3745.67452 2106.24224 28.53634 3567.86511 DYNA INTERN> 675.87797 958.54387 0.00000 366.60967 295.50595 DYNA EXTERN> -1844.48564 -3726.67146 0.00000 -2546.92583 0.00000 DYNA PRESS> 0.00000 -2378.57674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884600 UPDECI: Nonbond update at step 884620 UPDECI: Nonbond update at step 884640 UPDECI: Nonbond update at step 884660 UPDECI: Nonbond update at step 884680 DYNA> 884700 1769.40000 -3773.27278 2018.18857 -5791.46135 295.79108 DYNA PROP> 21.44179 -3754.19369 2077.57979 19.07910 3141.91146 DYNA INTERN> 685.55271 956.58377 0.00000 369.20486 318.33588 DYNA EXTERN> -1877.06856 -3693.42280 0.00000 -2550.64722 0.00000 DYNA PRESS> 0.00000 -2094.60764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884700 UPDECI: Nonbond update at step 884720 UPDECI: Nonbond update at step 884740 UPDECI: Nonbond update at step 884760 UPDECI: Nonbond update at step 884780 DYNA> 884800 1769.60000 -3772.69199 2115.59468 -5888.28667 310.06718 DYNA PROP> 21.39624 -3752.81564 2174.19467 19.87635 2013.04704 DYNA INTERN> 660.87858 972.78719 0.00000 348.57149 290.03301 DYNA EXTERN> -1826.37951 -3801.24105 0.00000 -2532.93639 0.00000 DYNA PRESS> 0.00000 -1342.03136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 884800 1769.60000 -3772.69199 2115.59468 -5888.28667 310.06718 DYNA PROP> 21.39624 -3753.32905 2174.19467 19.36294 2013.04704 DYNA INTERN> 660.87858 972.78719 0.00000 348.57149 290.03301 DYNA EXTERN> -1826.37951 -3801.24105 0.00000 -2532.93639 0.00000 DYNA PRESS> 0.00000 -1342.03136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884800 UPDECI: Nonbond update at step 884820 UPDECI: Nonbond update at step 884840 UPDECI: Nonbond update at step 884860 UPDECI: Nonbond update at step 884880 DYNA> 884900 1769.80000 -3772.76915 2031.40378 -5804.17293 297.72794 DYNA PROP> 21.32048 -3752.29823 2089.83917 20.47092 1855.67040 DYNA INTERN> 667.98985 945.57485 0.00000 381.20796 326.59610 DYNA EXTERN> -1856.36800 -3753.20816 0.00000 -2515.96553 0.00000 DYNA PRESS> 0.00000 -1237.11360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 884900 UPDECI: Nonbond update at step 884920 UPDECI: Nonbond update at step 884940 UPDECI: Nonbond update at step 884960 UPDECI: Nonbond update at step 884980 DYNA> 885000 1770.00000 -3771.25973 2085.93550 -5857.19523 305.72025 DYNA PROP> 21.21225 -3751.32939 2144.28630 19.93034 2322.99105 DYNA INTERN> 661.38140 949.83109 0.00000 351.51237 300.55365 DYNA EXTERN> -1864.42706 -3750.34622 0.00000 -2505.70046 0.00000 DYNA PRESS> 0.00000 -1548.66070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1770.00000 -3773.20176 2049.06862 -5822.27039 300.31695 AVER PROP> 21.28081 -3753.56941 2107.97457 19.63235 2174.69436 AVER INTERN> 669.72823 953.16363 0.00000 374.09664 299.69405 AVER EXTERN> -1851.49988 -3729.50529 0.00000 -2537.94776 0.00000 AVER PRESS> 0.00000 -1449.79624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1770.00000 1.54882 26.02597 26.46162 3.81444 FLUC PROP> 0.22980 1.05876 25.34927 1.22899 769.33667 FLUC INTERN> 17.49506 19.46174 0.00000 14.21328 13.59769 FLUC EXTERN> 20.46272 24.47461 0.00000 17.11907 0.00000 FLUC PRESS> 0.00000 512.89111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03743218E-03 1.03743218E-03 E AT STEP 0 : -3754.0886 -3754.0886 CORR. COEFFICIENT : 0.28285957 0.28285957 VELOCITIES HAVE BEEN SCALED - 0.99310 OLD TEMPERATURE - 305.7203 NEW TEMPERATURE - 301.5134 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608941E-02 -1.12755508E-02 54.132150 VELOCITY : -1.83016736E-14 1.62206985E-13 1.20542962E-04 ANGULAR MOMENTUM : 2.7844658 -19.101754 -2.90036653E-08 KINETIC ENERGY : 2.05900669E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 885000 1770.00000 -3799.96335 2057.23188 -5857.19523 301.51338 DYNA PROP> 21.21225 -3780.51875 2115.57374 19.44459 2319.19456 DYNA INTERN> 661.38140 949.83109 0.00000 351.51237 300.55365 DYNA EXTERN> -1864.42706 -3750.34622 0.00000 -2505.70046 0.00000 DYNA PRESS> 0.00000 -1546.12971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885000 UPDECI: Nonbond update at step 885020 UPDECI: Nonbond update at step 885040 UPDECI: Nonbond update at step 885060 UPDECI: Nonbond update at step 885080 DYNA> 885100 1770.20000 -3800.89713 2069.81610 -5870.71323 303.35775 DYNA PROP> 20.94367 -3780.15991 2127.24418 20.73721 1054.82553 DYNA INTERN> 666.32974 932.84591 0.00000 353.59389 295.25154 DYNA EXTERN> -1881.49838 -3751.86860 0.00000 -2485.36732 0.00000 DYNA PRESS> 0.00000 -703.21702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885100 UPDECI: Nonbond update at step 885120 UPDECI: Nonbond update at step 885140 UPDECI: Nonbond update at step 885160 UPDECI: Nonbond update at step 885180 DYNA> 885200 1770.40000 -3799.12952 2021.83334 -5820.96286 296.32527 DYNA PROP> 21.21434 -3780.25536 2080.08482 18.87416 2229.16841 DYNA INTERN> 669.97741 955.77266 0.00000 367.62156 319.85606 DYNA EXTERN> -1877.57588 -3751.86898 0.00000 -2504.74569 0.00000 DYNA PRESS> 0.00000 -1486.11228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 885200 1770.40000 -3799.12952 2021.83334 -5820.96286 296.32527 DYNA PROP> 21.21434 -3781.08462 2080.08482 18.04490 2229.16841 DYNA INTERN> 669.97741 955.77266 0.00000 367.62156 319.85606 DYNA EXTERN> -1877.57588 -3751.86898 0.00000 -2504.74569 0.00000 DYNA PRESS> 0.00000 -1486.11228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885200 UPDECI: Nonbond update at step 885220 UPDECI: Nonbond update at step 885240 UPDECI: Nonbond update at step 885260 UPDECI: Nonbond update at step 885280 DYNA> 885300 1770.60000 -3798.19775 2042.40711 -5840.60486 299.34062 DYNA PROP> 21.22340 -3780.10796 2101.34872 18.08979 1762.60239 DYNA INTERN> 646.07586 939.99824 0.00000 386.28314 318.28291 DYNA EXTERN> -1891.77658 -3719.14644 0.00000 -2520.32199 0.00000 DYNA PRESS> 0.00000 -1175.06826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885300 UPDECI: Nonbond update at step 885320 UPDECI: Nonbond update at step 885340 UPDECI: Nonbond update at step 885360 UPDECI: Nonbond update at step 885380 DYNA> 885400 1770.80000 -3798.26684 2015.06308 -5813.32992 295.33300 DYNA PROP> 21.21610 -3780.34303 2073.46304 17.92381 3926.13914 DYNA INTERN> 691.82763 984.00693 0.00000 344.00487 306.86738 DYNA EXTERN> -1877.71200 -3744.34218 0.00000 -2517.98255 0.00000 DYNA PRESS> 0.00000 -2617.42609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 885400 1770.80000 -3798.26684 2015.06308 -5813.32992 295.33300 DYNA PROP> 21.21610 -3777.67019 2073.46304 20.59664 3926.13914 DYNA INTERN> 691.82763 984.00693 0.00000 344.00487 306.86738 DYNA EXTERN> -1877.71200 -3744.34218 0.00000 -2517.98255 0.00000 DYNA PRESS> 0.00000 -2617.42609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885400 UPDECI: Nonbond update at step 885420 UPDECI: Nonbond update at step 885440 UPDECI: Nonbond update at step 885460 UPDECI: Nonbond update at step 885480 DYNA> 885500 1771.00000 -3798.61711 2020.00837 -5818.62548 296.05780 DYNA PROP> 21.00605 -3780.54182 2078.37189 18.07529 1684.27703 DYNA INTERN> 654.83472 973.68585 0.00000 376.24759 318.01428 DYNA EXTERN> -1867.25159 -3748.58130 0.00000 -2525.57503 0.00000 DYNA PRESS> 0.00000 -1122.85135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885500 UPDECI: Nonbond update at step 885520 UPDECI: Nonbond update at step 885540 UPDECI: Nonbond update at step 885560 UPDECI: Nonbond update at step 885580 DYNA> 885600 1771.20000 -3800.40793 2035.54393 -5835.95186 298.33473 DYNA PROP> 21.11221 -3781.42275 2093.66709 18.98518 2048.01116 DYNA INTERN> 656.60644 945.71268 0.00000 361.56172 322.81193 DYNA EXTERN> -1864.99126 -3719.68161 0.00000 -2537.97175 0.00000 DYNA PRESS> 0.00000 -1365.34077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 885600 1771.20000 -3800.40793 2035.54393 -5835.95186 298.33473 DYNA PROP> 21.11221 -3785.68754 2093.66709 14.72039 2048.01116 DYNA INTERN> 656.60644 945.71268 0.00000 361.56172 322.81193 DYNA EXTERN> -1864.99126 -3719.68161 0.00000 -2537.97175 0.00000 DYNA PRESS> 0.00000 -1365.34077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885600 UPDECI: Nonbond update at step 885620 UPDECI: Nonbond update at step 885640 UPDECI: Nonbond update at step 885660 UPDECI: Nonbond update at step 885680 DYNA> 885700 1771.40000 -3801.37667 2018.38215 -5819.75882 295.81946 DYNA PROP> 21.23140 -3782.15840 2076.56622 19.21827 2879.95358 DYNA INTERN> 656.80349 960.65281 0.00000 394.47164 324.07322 DYNA EXTERN> -1891.72885 -3724.65875 0.00000 -2539.37238 0.00000 DYNA PRESS> 0.00000 -1919.96905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885700 UPDECI: Nonbond update at step 885720 UPDECI: Nonbond update at step 885740 UPDECI: Nonbond update at step 885760 UPDECI: Nonbond update at step 885780 DYNA> 885800 1771.60000 -3800.98791 2053.87160 -5854.85951 301.02088 DYNA PROP> 21.09149 -3781.59326 2111.86552 19.39465 2752.90764 DYNA INTERN> 665.83682 926.65388 0.00000 376.49492 321.96687 DYNA EXTERN> -1898.15843 -3711.66406 0.00000 -2535.98950 0.00000 DYNA PRESS> 0.00000 -1835.27176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 885800 1771.60000 -3800.98791 2053.87160 -5854.85951 301.02088 DYNA PROP> 21.09149 -3788.16686 2111.86552 12.82104 2752.90764 DYNA INTERN> 665.83682 926.65388 0.00000 376.49492 321.96687 DYNA EXTERN> -1898.15843 -3711.66406 0.00000 -2535.98950 0.00000 DYNA PRESS> 0.00000 -1835.27176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885800 UPDECI: Nonbond update at step 885820 UPDECI: Nonbond update at step 885840 UPDECI: Nonbond update at step 885860 UPDECI: Nonbond update at step 885880 DYNA> 885900 1771.80000 -3800.23103 1992.13926 -5792.37028 291.97323 DYNA PROP> 21.22413 -3781.34843 2050.54662 18.88259 952.87588 DYNA INTERN> 672.67108 963.46006 0.00000 368.40259 330.17741 DYNA EXTERN> -1876.67724 -3726.64237 0.00000 -2523.76181 0.00000 DYNA PRESS> 0.00000 -635.25059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 885900 UPDECI: Nonbond update at step 885920 UPDECI: Nonbond update at step 885940 UPDECI: Nonbond update at step 885960 UPDECI: Nonbond update at step 885980 DYNA> 886000 1772.00000 -3801.24338 2020.97353 -5822.21691 296.19926 DYNA PROP> 21.28638 -3781.88127 2079.70527 19.36211 3568.68456 DYNA INTERN> 699.32144 902.43537 0.00000 372.89734 296.51600 DYNA EXTERN> -1852.48026 -3696.34728 0.00000 -2544.55951 0.00000 DYNA PRESS> 0.00000 -2379.12304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1772.00000 -3800.11647 2039.44464 -5839.56111 298.90643 AVER PROP> 21.11346 -3780.82015 2097.32739 19.29632 1987.73457 AVER INTERN> 664.06996 946.33188 0.00000 369.58361 305.91384 AVER EXTERN> -1873.05427 -3731.96858 0.00000 -2520.43754 0.00000 AVER PRESS> 0.00000 -1325.15638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1772.00000 1.24730 25.97397 26.65385 3.80681 FLUC PROP> 0.20313 0.71206 25.42427 1.10406 790.33209 FLUC INTERN> 17.39517 21.77911 0.00000 12.37369 13.09969 FLUC EXTERN> 16.67364 20.97800 0.00000 16.80137 0.00000 FLUC PRESS> 0.00000 526.88806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.88272629E-03 -1.88272629E-03 E AT STEP 0 : -3779.8778 -3779.8778 CORR. COEFFICIENT : -0.76327675 -0.76327675 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 886000 1772.00000 -3801.24338 2020.97353 -5822.21691 296.19926 DYNA PROP> 21.28638 -3782.09733 2079.70527 19.14604 3568.68456 DYNA INTERN> 699.32144 902.43537 0.00000 372.89734 296.51600 DYNA EXTERN> -1852.48026 -3696.34728 0.00000 -2544.55951 0.00000 DYNA PRESS> 0.00000 -2379.12304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886000 UPDECI: Nonbond update at step 886020 UPDECI: Nonbond update at step 886040 UPDECI: Nonbond update at step 886060 UPDECI: Nonbond update at step 886080 DYNA> 886100 1772.20000 -3802.83701 2059.93869 -5862.77570 301.91009 DYNA PROP> 20.92707 -3782.29042 2117.45982 20.54659 2607.99464 DYNA INTERN> 660.17743 914.40933 0.00000 370.95687 282.92491 DYNA EXTERN> -1835.05882 -3713.67012 0.00000 -2542.51531 0.00000 DYNA PRESS> 0.00000 -1738.66309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886100 UPDECI: Nonbond update at step 886120 UPDECI: Nonbond update at step 886140 UPDECI: Nonbond update at step 886160 UPDECI: Nonbond update at step 886180 DYNA> 886200 1772.40000 -3802.41585 2036.64964 -5839.06550 298.49679 DYNA PROP> 21.28575 -3782.26101 2095.15491 20.15484 3288.12066 DYNA INTERN> 682.67742 950.96668 0.00000 374.80564 292.57126 DYNA EXTERN> -1851.48491 -3724.79428 0.00000 -2563.80731 0.00000 DYNA PRESS> 0.00000 -2192.08044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 886200 1772.40000 -3802.41585 2036.64964 -5839.06550 298.49679 DYNA PROP> 21.28575 -3782.75708 2095.15491 19.65877 3288.12066 DYNA INTERN> 682.67742 950.96668 0.00000 374.80564 292.57126 DYNA EXTERN> -1851.48491 -3724.79428 0.00000 -2563.80731 0.00000 DYNA PRESS> 0.00000 -2192.08044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886200 UPDECI: Nonbond update at step 886220 UPDECI: Nonbond update at step 886240 UPDECI: Nonbond update at step 886260 UPDECI: Nonbond update at step 886280 DYNA> 886300 1772.60000 -3801.06838 2022.46718 -5823.53557 296.41817 DYNA PROP> 21.22026 -3781.80064 2081.11197 19.26774 2902.68287 DYNA INTERN> 683.88155 943.11104 0.00000 369.68822 299.77778 DYNA EXTERN> -1876.80542 -3692.02237 0.00000 -2551.16638 0.00000 DYNA PRESS> 0.00000 -1935.12191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886300 UPDECI: Nonbond update at step 886320 UPDECI: Nonbond update at step 886340 UPDECI: Nonbond update at step 886360 UPDECI: Nonbond update at step 886380 DYNA> 886400 1772.80000 -3801.58225 2046.49967 -5848.08192 299.94043 DYNA PROP> 20.98846 -3780.96086 2104.29058 20.62139 81.61713 DYNA INTERN> 653.62426 934.45522 0.00000 358.48436 313.26691 DYNA EXTERN> -1823.91652 -3756.86778 0.00000 -2527.12835 0.00000 DYNA PRESS> 0.00000 -54.41142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 886400 1772.80000 -3801.58225 2046.49967 -5848.08192 299.94043 DYNA PROP> 20.98846 -3784.53253 2104.29058 17.04972 81.61713 DYNA INTERN> 653.62426 934.45522 0.00000 358.48436 313.26691 DYNA EXTERN> -1823.91652 -3756.86778 0.00000 -2527.12835 0.00000 DYNA PRESS> 0.00000 -54.41142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886400 UPDECI: Nonbond update at step 886420 UPDECI: Nonbond update at step 886440 UPDECI: Nonbond update at step 886460 UPDECI: Nonbond update at step 886480 DYNA> 886500 1773.00000 -3798.74545 2015.82293 -5814.56838 295.44437 DYNA PROP> 21.44181 -3781.21254 2075.74814 17.53291 911.60367 DYNA INTERN> 677.33735 967.34625 0.00000 371.09205 288.63147 DYNA EXTERN> -1845.66891 -3743.54421 0.00000 -2529.76237 0.00000 DYNA PRESS> 0.00000 -607.73578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886500 UPDECI: Nonbond update at step 886520 UPDECI: Nonbond update at step 886540 UPDECI: Nonbond update at step 886560 UPDECI: Nonbond update at step 886580 DYNA> 886600 1773.20000 -3799.61904 2015.59854 -5815.21758 295.41148 DYNA PROP> 21.36991 -3781.40192 2074.23977 18.21712 1673.84544 DYNA INTERN> 647.68745 965.91504 0.00000 386.99740 306.52854 DYNA EXTERN> -1856.90042 -3738.00024 0.00000 -2527.44535 0.00000 DYNA PRESS> 0.00000 -1115.89696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 886600 1773.20000 -3799.61904 2015.59854 -5815.21758 295.41148 DYNA PROP> 21.36991 -3783.98938 2074.23977 15.62967 1673.84544 DYNA INTERN> 647.68745 965.91504 0.00000 386.99740 306.52854 DYNA EXTERN> -1856.90042 -3738.00024 0.00000 -2527.44535 0.00000 DYNA PRESS> 0.00000 -1115.89696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886600 UPDECI: Nonbond update at step 886620 UPDECI: Nonbond update at step 886640 UPDECI: Nonbond update at step 886660 UPDECI: Nonbond update at step 886680 DYNA> 886700 1773.40000 -3798.61884 2006.00642 -5804.62526 294.00564 DYNA PROP> 21.56797 -3781.33814 2066.08040 17.28070 2183.52059 DYNA INTERN> 692.80427 971.03759 0.00000 353.07763 285.78243 DYNA EXTERN> -1838.19418 -3740.66517 0.00000 -2528.46784 0.00000 DYNA PRESS> 0.00000 -1455.68039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886700 UPDECI: Nonbond update at step 886720 UPDECI: Nonbond update at step 886740 UPDECI: Nonbond update at step 886760 UPDECI: Nonbond update at step 886780 DYNA> 886800 1773.60000 -3799.75121 2062.53100 -5862.28221 302.29003 DYNA PROP> 21.00075 -3780.20968 2120.13920 19.54153 1974.52044 DYNA INTERN> 657.33883 915.48965 0.00000 364.52907 301.62629 DYNA EXTERN> -1867.67410 -3718.58998 0.00000 -2515.00198 0.00000 DYNA PRESS> 0.00000 -1316.34696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 886800 1773.60000 -3799.75121 2062.53100 -5862.28221 302.29003 DYNA PROP> 21.00075 -3774.20343 2120.13920 25.54778 1974.52044 DYNA INTERN> 657.33883 915.48965 0.00000 364.52907 301.62629 DYNA EXTERN> -1867.67410 -3718.58998 0.00000 -2515.00198 0.00000 DYNA PRESS> 0.00000 -1316.34696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886800 UPDECI: Nonbond update at step 886820 UPDECI: Nonbond update at step 886840 UPDECI: Nonbond update at step 886860 UPDECI: Nonbond update at step 886880 DYNA> 886900 1773.80000 -3796.94426 1995.39711 -5792.34137 292.45071 DYNA PROP> 21.56447 -3780.39935 2055.32820 16.54490 2198.10561 DYNA INTERN> 675.23564 978.67854 0.00000 371.23030 299.11281 DYNA EXTERN> -1880.75664 -3703.01152 0.00000 -2532.83049 0.00000 DYNA PRESS> 0.00000 -1465.40374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 886900 UPDECI: Nonbond update at step 886920 UPDECI: Nonbond update at step 886940 UPDECI: Nonbond update at step 886960 UPDECI: Nonbond update at step 886980 DYNA> 887000 1774.00000 -3799.92668 2029.78648 -5829.71316 297.49090 DYNA PROP> 21.02421 -3780.66550 2087.38648 19.26118 739.88746 DYNA INTERN> 643.59540 966.00784 0.00000 346.79868 303.77556 DYNA EXTERN> -1829.53292 -3715.83565 0.00000 -2544.52207 0.00000 DYNA PRESS> 0.00000 -493.25830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1774.00000 -3800.64932 2037.98569 -5838.63500 298.69260 AVER PROP> 21.17967 -3781.23650 2096.22660 19.41282 2120.04961 AVER INTERN> 666.27107 942.24314 0.00000 364.89814 299.53015 AVER EXTERN> -1855.37555 -3719.65159 0.00000 -2536.55038 0.00000 AVER PRESS> 0.00000 -1413.36640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1774.00000 1.49333 25.49485 26.18729 3.73659 FLUC PROP> 0.24781 0.77656 24.63832 1.33240 729.06604 FLUC INTERN> 18.10775 20.66863 0.00000 13.81974 11.44153 FLUC EXTERN> 17.68135 20.67375 0.00000 13.06788 0.00000 FLUC PRESS> 0.00000 486.04403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.32360669E-03 2.32360669E-03 E AT STEP 0 : -3782.3995 -3782.3995 CORR. COEFFICIENT : 0.86376651 0.86376651 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 887000 1774.00000 -3799.92668 2029.78648 -5829.71316 297.49090 DYNA PROP> 21.02421 -3783.42144 2087.38648 16.50525 739.88746 DYNA INTERN> 643.59540 966.00784 0.00000 346.79868 303.77556 DYNA EXTERN> -1829.53292 -3715.83565 0.00000 -2544.52207 0.00000 DYNA PRESS> 0.00000 -493.25830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887000 UPDECI: Nonbond update at step 887020 UPDECI: Nonbond update at step 887040 UPDECI: Nonbond update at step 887060 UPDECI: Nonbond update at step 887080 DYNA> 887100 1774.20000 -3799.40513 1988.74005 -5788.14517 291.47503 DYNA PROP> 21.36760 -3781.51891 2047.74620 17.88622 2851.55323 DYNA INTERN> 661.69120 948.89155 0.00000 359.16270 332.90647 DYNA EXTERN> -1841.76131 -3685.76608 0.00000 -2563.26970 0.00000 DYNA PRESS> 0.00000 -1901.03548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887100 UPDECI: Nonbond update at step 887120 UPDECI: Nonbond update at step 887140 UPDECI: Nonbond update at step 887160 UPDECI: Nonbond update at step 887180 DYNA> 887200 1774.40000 -3799.21376 2020.12464 -5819.33839 296.07484 DYNA PROP> 21.32015 -3781.02458 2079.04939 18.18918 1876.29506 DYNA INTERN> 671.96271 967.56472 0.00000 359.79262 301.13666 DYNA EXTERN> -1879.29800 -3695.51541 0.00000 -2544.98171 0.00000 DYNA PRESS> 0.00000 -1250.86337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 887200 1774.40000 -3799.21376 2020.12464 -5819.33839 296.07484 DYNA PROP> 21.32015 -3781.20140 2079.04939 18.01235 1876.29506 DYNA INTERN> 671.96271 967.56472 0.00000 359.79262 301.13666 DYNA EXTERN> -1879.29800 -3695.51541 0.00000 -2544.98171 0.00000 DYNA PRESS> 0.00000 -1250.86337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887200 UPDECI: Nonbond update at step 887220 UPDECI: Nonbond update at step 887240 UPDECI: Nonbond update at step 887260 UPDECI: Nonbond update at step 887280 DYNA> 887300 1774.60000 -3797.37892 2005.73999 -5803.11892 293.96659 DYNA PROP> 21.46565 -3780.19194 2065.48220 17.18699 2157.28262 DYNA INTERN> 671.09674 972.22799 0.00000 370.47099 288.24358 DYNA EXTERN> -1832.65532 -3722.84245 0.00000 -2549.66043 0.00000 DYNA PRESS> 0.00000 -1438.18842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887300 UPDECI: Nonbond update at step 887320 UPDECI: Nonbond update at step 887340 UPDECI: Nonbond update at step 887360 UPDECI: Nonbond update at step 887380 DYNA> 887400 1774.80000 -3800.56249 2059.65868 -5860.22117 301.86905 DYNA PROP> 20.74662 -3779.85699 2115.87501 20.70549 2672.77194 DYNA INTERN> 629.01333 945.09560 0.00000 347.94152 291.03093 DYNA EXTERN> -1815.31475 -3701.90489 0.00000 -2556.08292 0.00000 DYNA PRESS> 0.00000 -1781.84796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 887400 1774.80000 -3800.56249 2059.65868 -5860.22117 301.86905 DYNA PROP> 20.74662 -3782.75567 2115.87501 17.80682 2672.77194 DYNA INTERN> 629.01333 945.09560 0.00000 347.94152 291.03093 DYNA EXTERN> -1815.31475 -3701.90489 0.00000 -2556.08292 0.00000 DYNA PRESS> 0.00000 -1781.84796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887400 UPDECI: Nonbond update at step 887420 UPDECI: Nonbond update at step 887440 UPDECI: Nonbond update at step 887460 UPDECI: Nonbond update at step 887480 DYNA> 887500 1775.00000 -3797.69802 1973.47518 -5771.17320 289.23777 DYNA PROP> 21.28656 -3780.54091 2032.43482 17.15711 2588.90796 DYNA INTERN> 686.59080 979.90052 0.00000 351.03483 308.57287 DYNA EXTERN> -1843.38065 -3704.12017 0.00000 -2549.77140 0.00000 DYNA PRESS> 0.00000 -1725.93864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887500 UPDECI: Nonbond update at step 887520 UPDECI: Nonbond update at step 887540 UPDECI: Nonbond update at step 887560 UPDECI: Nonbond update at step 887580 DYNA> 887600 1775.20000 -3799.30751 2037.75657 -5837.06408 298.65902 DYNA PROP> 21.21825 -3780.67880 2095.20822 18.62871 3282.64456 DYNA INTERN> 672.73177 939.25083 0.00000 390.78261 293.78588 DYNA EXTERN> -1867.54162 -3719.49213 0.00000 -2546.58142 0.00000 DYNA PRESS> 0.00000 -2188.42970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 887600 1775.20000 -3799.30751 2037.75657 -5837.06408 298.65902 DYNA PROP> 21.21825 -3781.36905 2095.20822 17.93846 3282.64456 DYNA INTERN> 672.73177 939.25083 0.00000 390.78261 293.78588 DYNA EXTERN> -1867.54162 -3719.49213 0.00000 -2546.58142 0.00000 DYNA PRESS> 0.00000 -2188.42970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887600 UPDECI: Nonbond update at step 887620 UPDECI: Nonbond update at step 887640 UPDECI: Nonbond update at step 887660 UPDECI: Nonbond update at step 887680 DYNA> 887700 1775.40000 -3801.14253 2069.05213 -5870.19466 303.24578 DYNA PROP> 20.80880 -3780.35006 2124.90412 20.79246 1462.52170 DYNA INTERN> 642.78351 922.56610 0.00000 357.69436 300.68976 DYNA EXTERN> -1832.34438 -3725.38547 0.00000 -2536.19854 0.00000 DYNA PRESS> 0.00000 -975.01446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887700 UPDECI: Nonbond update at step 887720 UPDECI: Nonbond update at step 887740 UPDECI: Nonbond update at step 887760 UPDECI: Nonbond update at step 887780 DYNA> 887800 1775.60000 -3796.82541 1987.97115 -5784.79656 291.36234 DYNA PROP> 21.56045 -3780.64305 2048.55525 16.18236 3351.53627 DYNA INTERN> 693.53738 941.59559 0.00000 403.16723 300.87528 DYNA EXTERN> -1832.75229 -3749.32540 0.00000 -2541.89435 0.00000 DYNA PRESS> 0.00000 -2234.35752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 887800 1775.60000 -3796.82541 1987.97115 -5784.79656 291.36234 DYNA PROP> 21.56045 -3777.21361 2048.55525 19.61180 3351.53627 DYNA INTERN> 693.53738 941.59559 0.00000 403.16723 300.87528 DYNA EXTERN> -1832.75229 -3749.32540 0.00000 -2541.89435 0.00000 DYNA PRESS> 0.00000 -2234.35752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887800 UPDECI: Nonbond update at step 887820 UPDECI: Nonbond update at step 887840 UPDECI: Nonbond update at step 887860 UPDECI: Nonbond update at step 887880 DYNA> 887900 1775.80000 -3798.32052 1984.55281 -5782.87333 290.86134 DYNA PROP> 21.15069 -3780.47925 2043.26303 17.84127 2674.90135 DYNA INTERN> 670.71327 982.99191 0.00000 387.14977 302.42840 DYNA EXTERN> -1839.58946 -3740.67833 0.00000 -2545.88889 0.00000 DYNA PRESS> 0.00000 -1783.26757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 887900 UPDECI: Nonbond update at step 887920 UPDECI: Nonbond update at step 887940 UPDECI: Nonbond update at step 887960 UPDECI: Nonbond update at step 887980 DYNA> 888000 1776.00000 -3798.79847 2015.98926 -5814.78773 295.46875 DYNA PROP> 21.13718 -3779.88692 2073.99026 18.91155 2683.17074 DYNA INTERN> 676.28941 949.15599 0.00000 363.88647 315.05774 DYNA EXTERN> -1841.05016 -3743.73480 0.00000 -2534.39239 0.00000 DYNA PRESS> 0.00000 -1788.78049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1776.00000 -3799.60571 2034.68077 -5834.28648 298.20822 AVER PROP> 21.05797 -3780.41812 2092.23976 19.18759 2176.39462 AVER INTERN> 660.06767 941.63196 0.00000 361.46204 302.07777 AVER EXTERN> -1840.08207 -3712.18037 0.00000 -2547.26348 0.00000 AVER PRESS> 0.00000 -1450.92974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1776.00000 1.26634 25.76010 26.44644 3.77547 FLUC PROP> 0.23562 0.46817 25.00601 1.28182 687.53136 FLUC INTERN> 17.93062 22.83863 0.00000 14.23360 11.45854 FLUC EXTERN> 17.30725 21.09106 0.00000 7.57971 0.00000 FLUC PRESS> 0.00000 458.35424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.65317212E-04 6.65317212E-04 E AT STEP 0 : -3780.7511 -3780.7511 CORR. COEFFICIENT : 0.41024020 0.41024020 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 888000 1776.00000 -3798.79847 2015.98926 -5814.78773 295.46875 DYNA PROP> 21.13718 -3776.84703 2073.99026 21.95144 2683.17074 DYNA INTERN> 676.28941 949.15599 0.00000 363.88647 315.05774 DYNA EXTERN> -1841.05016 -3743.73480 0.00000 -2534.39239 0.00000 DYNA PRESS> 0.00000 -1788.78049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888000 UPDECI: Nonbond update at step 888020 UPDECI: Nonbond update at step 888040 UPDECI: Nonbond update at step 888060 UPDECI: Nonbond update at step 888080 DYNA> 888100 1776.20000 -3797.78004 2027.59796 -5825.37800 297.17015 DYNA PROP> 21.19251 -3779.35427 2085.39055 18.42577 2297.32074 DYNA INTERN> 674.03942 967.35445 0.00000 350.84095 294.62925 DYNA EXTERN> -1849.18473 -3727.58463 0.00000 -2535.47270 0.00000 DYNA PRESS> 0.00000 -1531.54716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888100 UPDECI: Nonbond update at step 888120 UPDECI: Nonbond update at step 888140 UPDECI: Nonbond update at step 888160 UPDECI: Nonbond update at step 888180 DYNA> 888200 1776.40000 -3798.99478 2054.92430 -5853.91909 301.17517 DYNA PROP> 20.83909 -3778.92735 2110.46108 20.06743 2125.74852 DYNA INTERN> 661.65501 939.86858 0.00000 345.83351 295.00007 DYNA EXTERN> -1846.14349 -3700.52391 0.00000 -2549.60885 0.00000 DYNA PRESS> 0.00000 -1417.16568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 888200 1776.40000 -3798.99478 2054.92430 -5853.91909 301.17517 DYNA PROP> 20.83909 -3777.36700 2110.46108 21.62778 2125.74852 DYNA INTERN> 661.65501 939.86858 0.00000 345.83351 295.00007 DYNA EXTERN> -1846.14349 -3700.52391 0.00000 -2549.60885 0.00000 DYNA PRESS> 0.00000 -1417.16568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888200 UPDECI: Nonbond update at step 888220 UPDECI: Nonbond update at step 888240 UPDECI: Nonbond update at step 888260 UPDECI: Nonbond update at step 888280 DYNA> 888300 1776.60000 -3796.77255 2021.94577 -5818.71832 296.34175 DYNA PROP> 21.21780 -3779.47900 2080.32987 17.29355 2541.65085 DYNA INTERN> 659.74174 945.07159 0.00000 380.17543 299.57213 DYNA EXTERN> -1824.09187 -3729.54272 0.00000 -2549.64462 0.00000 DYNA PRESS> 0.00000 -1694.43390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888300 UPDECI: Nonbond update at step 888320 UPDECI: Nonbond update at step 888340 UPDECI: Nonbond update at step 888360 UPDECI: Nonbond update at step 888380 DYNA> 888400 1776.80000 -3799.65991 2031.12323 -5830.78314 297.68682 DYNA PROP> 20.80085 -3778.63180 2087.05484 21.02811 1418.20370 DYNA INTERN> 655.01884 965.13974 0.00000 382.14551 300.48690 DYNA EXTERN> -1861.40366 -3736.97628 0.00000 -2535.19418 0.00000 DYNA PRESS> 0.00000 -945.46914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 888400 1776.80000 -3799.65991 2031.12323 -5830.78314 297.68682 DYNA PROP> 20.80085 -3783.44796 2087.05484 16.21195 1418.20370 DYNA INTERN> 655.01884 965.13974 0.00000 382.14551 300.48690 DYNA EXTERN> -1861.40366 -3736.97628 0.00000 -2535.19418 0.00000 DYNA PRESS> 0.00000 -945.46914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888400 UPDECI: Nonbond update at step 888420 UPDECI: Nonbond update at step 888440 UPDECI: Nonbond update at step 888460 UPDECI: Nonbond update at step 888480 DYNA> 888500 1777.00000 -3798.05911 2029.02993 -5827.08903 297.38002 DYNA PROP> 21.08944 -3778.97195 2086.84307 19.08715 2444.10099 DYNA INTERN> 667.49232 935.65910 0.00000 378.60662 299.96145 DYNA EXTERN> -1809.25661 -3769.74026 0.00000 -2529.81165 0.00000 DYNA PRESS> 0.00000 -1629.40066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888500 UPDECI: Nonbond update at step 888520 UPDECI: Nonbond update at step 888540 UPDECI: Nonbond update at step 888560 UPDECI: Nonbond update at step 888580 DYNA> 888600 1777.20000 -3799.20740 2033.86577 -5833.07317 298.08878 DYNA PROP> 20.86130 -3778.75724 2090.50053 20.45016 2155.34257 DYNA INTERN> 646.97851 949.47716 0.00000 376.03752 300.41313 DYNA EXTERN> -1852.88948 -3714.55477 0.00000 -2538.53524 0.00000 DYNA PRESS> 0.00000 -1436.89504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 888600 1777.20000 -3799.20740 2033.86577 -5833.07317 298.08878 DYNA PROP> 20.86130 -3780.13746 2090.50053 19.06994 2155.34257 DYNA INTERN> 646.97851 949.47716 0.00000 376.03752 300.41313 DYNA EXTERN> -1852.88948 -3714.55477 0.00000 -2538.53524 0.00000 DYNA PRESS> 0.00000 -1436.89504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888600 UPDECI: Nonbond update at step 888620 UPDECI: Nonbond update at step 888640 UPDECI: Nonbond update at step 888660 UPDECI: Nonbond update at step 888680 DYNA> 888700 1777.40000 -3796.70202 1997.97949 -5794.68151 292.82919 DYNA PROP> 21.64568 -3779.83032 2058.28397 16.87170 1710.61612 DYNA INTERN> 699.39533 966.28117 0.00000 338.11005 287.54766 DYNA EXTERN> -1815.37424 -3728.29590 0.00000 -2542.34558 0.00000 DYNA PRESS> 0.00000 -1140.41075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888700 UPDECI: Nonbond update at step 888720 UPDECI: Nonbond update at step 888740 UPDECI: Nonbond update at step 888760 UPDECI: Nonbond update at step 888780 DYNA> 888800 1777.60000 -3799.48070 2029.53992 -5829.02062 297.45477 DYNA PROP> 21.10719 -3780.13864 2087.56418 19.34206 2490.37477 DYNA INTERN> 674.63520 948.67868 0.00000 380.89163 300.28341 DYNA EXTERN> -1876.87002 -3686.13492 0.00000 -2570.50459 0.00000 DYNA PRESS> 0.00000 -1660.24985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 888800 1777.60000 -3799.48070 2029.53992 -5829.02062 297.45477 DYNA PROP> 21.10719 -3779.34110 2087.56418 20.13960 2490.37477 DYNA INTERN> 674.63520 948.67868 0.00000 380.89163 300.28341 DYNA EXTERN> -1876.87002 -3686.13492 0.00000 -2570.50459 0.00000 DYNA PRESS> 0.00000 -1660.24985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888800 UPDECI: Nonbond update at step 888820 UPDECI: Nonbond update at step 888840 UPDECI: Nonbond update at step 888860 UPDECI: Nonbond update at step 888880 DYNA> 888900 1777.80000 -3799.26302 2018.32061 -5817.58363 295.81044 DYNA PROP> 21.18306 -3779.73824 2076.27594 19.52478 2220.70323 DYNA INTERN> 671.14903 943.91364 0.00000 376.14942 293.41190 DYNA EXTERN> -1839.42993 -3703.24078 0.00000 -2559.53691 0.00000 DYNA PRESS> 0.00000 -1480.46882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 888900 UPDECI: Nonbond update at step 888920 UPDECI: Nonbond update at step 888940 UPDECI: Nonbond update at step 888960 UPDECI: Nonbond update at step 888980 DYNA> 889000 1778.00000 -3800.17288 2066.28642 -5866.45930 302.84043 DYNA PROP> 21.12515 -3780.69956 2124.88689 19.47332 1358.22029 DYNA INTERN> 651.63978 944.40490 0.00000 379.16233 307.41890 DYNA EXTERN> -1815.83660 -3782.13366 0.00000 -2551.11494 0.00000 DYNA PRESS> 0.00000 -905.48020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1778.00000 -3798.64285 2037.50580 -5836.14865 298.62227 AVER PROP> 21.08497 -3779.44869 2095.08758 19.19415 2062.49707 AVER INTERN> 657.53963 948.69071 0.00000 370.44616 301.71340 AVER EXTERN> -1844.29649 -3724.16667 0.00000 -2546.07539 0.00000 AVER PRESS> 0.00000 -1374.99805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1778.00000 1.17336 25.49712 26.11304 3.73693 FLUC PROP> 0.22477 0.52416 24.89442 1.10828 705.73866 FLUC INTERN> 18.82819 23.64299 0.00000 16.32949 12.75091 FLUC EXTERN> 18.41121 21.27026 0.00000 11.32949 0.00000 FLUC PRESS> 0.00000 470.49244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.04199861E-04 -9.04199861E-04 E AT STEP 0 : -3778.9961 -3778.9961 CORR. COEFFICIENT : -0.49798159 -0.49798159 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 889000 1778.00000 -3800.17288 2066.28642 -5866.45930 302.84043 DYNA PROP> 21.12515 -3778.10714 2124.88689 22.06574 1358.22029 DYNA INTERN> 651.63978 944.40490 0.00000 379.16233 307.41890 DYNA EXTERN> -1815.83660 -3782.13366 0.00000 -2551.11494 0.00000 DYNA PRESS> 0.00000 -905.48020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889000 UPDECI: Nonbond update at step 889020 UPDECI: Nonbond update at step 889040 UPDECI: Nonbond update at step 889060 UPDECI: Nonbond update at step 889080 DYNA> 889100 1778.20000 -3800.21769 2020.28558 -5820.50327 296.09843 DYNA PROP> 21.24786 -3781.38665 2078.94509 18.83103 2298.94550 DYNA INTERN> 689.80696 967.24119 0.00000 365.31579 273.61819 DYNA EXTERN> -1826.09673 -3729.26640 0.00000 -2561.12227 0.00000 DYNA PRESS> 0.00000 -1532.63034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889100 UPDECI: Nonbond update at step 889120 UPDECI: Nonbond update at step 889140 UPDECI: Nonbond update at step 889160 UPDECI: Nonbond update at step 889180 DYNA> 889200 1778.40000 -3800.55808 2042.06778 -5842.62586 299.29088 DYNA PROP> 21.14969 -3780.89115 2100.22437 19.66693 4179.35646 DYNA INTERN> 654.38442 923.16710 0.00000 399.23170 316.89814 DYNA EXTERN> -1822.69369 -3746.51110 0.00000 -2567.10243 0.00000 DYNA PRESS> 0.00000 -2786.23764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 889200 1778.40000 -3800.55808 2042.06778 -5842.62586 299.29088 DYNA PROP> 21.14969 -3783.73306 2100.22437 16.82502 4179.35646 DYNA INTERN> 654.38442 923.16710 0.00000 399.23170 316.89814 DYNA EXTERN> -1822.69369 -3746.51110 0.00000 -2567.10243 0.00000 DYNA PRESS> 0.00000 -2786.23764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889200 UPDECI: Nonbond update at step 889220 UPDECI: Nonbond update at step 889240 UPDECI: Nonbond update at step 889260 UPDECI: Nonbond update at step 889280 DYNA> 889300 1778.60000 -3799.68266 2028.26729 -5827.94995 297.26825 DYNA PROP> 21.26487 -3780.56736 2086.94578 19.11530 4615.40356 DYNA INTERN> 676.01420 990.28749 0.00000 364.01733 297.29971 DYNA EXTERN> -1858.09849 -3722.93342 0.00000 -2574.53677 0.00000 DYNA PRESS> 0.00000 -3076.93571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889300 UPDECI: Nonbond update at step 889320 UPDECI: Nonbond update at step 889340 UPDECI: Nonbond update at step 889360 UPDECI: Nonbond update at step 889380 DYNA> 889400 1778.80000 -3796.84346 2010.19093 -5807.03439 294.61893 DYNA PROP> 21.53128 -3779.18174 2069.85429 17.66173 1299.32955 DYNA INTERN> 679.25920 948.65218 0.00000 379.00362 313.56819 DYNA EXTERN> -1866.59217 -3704.06244 0.00000 -2556.86296 0.00000 DYNA PRESS> 0.00000 -866.21970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 889400 1778.80000 -3796.84346 2010.19093 -5807.03439 294.61893 DYNA PROP> 21.53128 -3774.39025 2069.85429 22.45321 1299.32955 DYNA INTERN> 679.25920 948.65218 0.00000 379.00362 313.56819 DYNA EXTERN> -1866.59217 -3704.06244 0.00000 -2556.86296 0.00000 DYNA PRESS> 0.00000 -866.21970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889400 UPDECI: Nonbond update at step 889420 UPDECI: Nonbond update at step 889440 UPDECI: Nonbond update at step 889460 UPDECI: Nonbond update at step 889480 DYNA> 889500 1779.00000 -3799.25064 2046.96745 -5846.21809 300.00899 DYNA PROP> 21.00623 -3779.40396 2104.54940 19.84667 3092.75229 DYNA INTERN> 658.76386 971.26394 0.00000 349.45358 311.80771 DYNA EXTERN> -1867.70948 -3718.80296 0.00000 -2550.99474 0.00000 DYNA PRESS> 0.00000 -2061.83486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889500 UPDECI: Nonbond update at step 889520 UPDECI: Nonbond update at step 889540 UPDECI: Nonbond update at step 889560 UPDECI: Nonbond update at step 889580 DYNA> 889600 1779.20000 -3797.62186 2036.97532 -5834.59718 298.54452 DYNA PROP> 21.30666 -3778.71630 2096.44307 18.90556 1585.67751 DYNA INTERN> 668.12871 929.66152 0.00000 388.59927 274.77358 DYNA EXTERN> -1833.59609 -3723.17547 0.00000 -2538.98870 0.00000 DYNA PRESS> 0.00000 -1057.11834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 889600 1779.20000 -3797.62186 2036.97532 -5834.59718 298.54452 DYNA PROP> 21.30666 -3773.79962 2096.44307 23.82224 1585.67751 DYNA INTERN> 668.12871 929.66152 0.00000 388.59927 274.77358 DYNA EXTERN> -1833.59609 -3723.17547 0.00000 -2538.98870 0.00000 DYNA PRESS> 0.00000 -1057.11834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889600 UPDECI: Nonbond update at step 889620 UPDECI: Nonbond update at step 889640 UPDECI: Nonbond update at step 889660 UPDECI: Nonbond update at step 889680 DYNA> 889700 1779.40000 -3800.59490 2072.05914 -5872.65404 303.68650 DYNA PROP> 20.84582 -3779.02839 2128.81662 21.56650 2234.22836 DYNA INTERN> 653.83826 956.25271 0.00000 359.54430 288.98876 DYNA EXTERN> -1862.55365 -3716.74199 0.00000 -2551.98243 0.00000 DYNA PRESS> 0.00000 -1489.48557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889700 UPDECI: Nonbond update at step 889720 UPDECI: Nonbond update at step 889740 UPDECI: Nonbond update at step 889760 UPDECI: Nonbond update at step 889780 DYNA> 889800 1779.60000 -3798.90134 2055.33173 -5854.23307 301.23488 DYNA PROP> 21.31833 -3779.59822 2114.29205 19.30312 2480.44319 DYNA INTERN> 685.14476 901.06463 0.00000 373.22735 303.06457 DYNA EXTERN> -1837.00368 -3741.11705 0.00000 -2538.61367 0.00000 DYNA PRESS> 0.00000 -1653.62879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 889800 1779.60000 -3798.90134 2055.33173 -5854.23307 301.23488 DYNA PROP> 21.31833 -3777.83014 2114.29205 21.07120 2480.44319 DYNA INTERN> 685.14476 901.06463 0.00000 373.22735 303.06457 DYNA EXTERN> -1837.00368 -3741.11705 0.00000 -2538.61367 0.00000 DYNA PRESS> 0.00000 -1653.62879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889800 UPDECI: Nonbond update at step 889820 UPDECI: Nonbond update at step 889840 UPDECI: Nonbond update at step 889860 UPDECI: Nonbond update at step 889880 DYNA> 889900 1779.80000 -3798.59496 2040.28443 -5838.87938 299.02951 DYNA PROP> 21.28549 -3778.80868 2099.15099 19.78627 2009.67330 DYNA INTERN> 661.60790 942.82951 0.00000 397.19023 293.73083 DYNA EXTERN> -1840.90138 -3751.11245 0.00000 -2542.22403 0.00000 DYNA PRESS> 0.00000 -1339.78220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 889900 UPDECI: Nonbond update at step 889920 UPDECI: Nonbond update at step 889940 UPDECI: Nonbond update at step 889960 UPDECI: Nonbond update at step 889980 DYNA> 890000 1780.00000 -3798.71725 2017.50487 -5816.22212 295.69088 DYNA PROP> 21.04487 -3778.79455 2075.58702 19.92270 1686.03870 DYNA INTERN> 645.74149 942.65141 0.00000 376.10048 303.71169 DYNA EXTERN> -1837.55140 -3712.60263 0.00000 -2534.27316 0.00000 DYNA PRESS> 0.00000 -1124.02580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1780.00000 -3799.10572 2037.09945 -5836.20517 298.56271 AVER PROP> 21.21281 -3779.65431 2095.46437 19.45141 2065.25573 AVER INTERN> 663.78968 941.63816 0.00000 372.64544 304.84159 AVER EXTERN> -1839.24462 -3728.22720 0.00000 -2551.64821 0.00000 AVER PRESS> 0.00000 -1376.83716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1780.00000 1.41901 24.89861 25.65593 3.64921 FLUC PROP> 0.23456 0.87845 24.22011 1.27034 839.82151 FLUC INTERN> 18.65412 20.79774 0.00000 15.97132 13.01976 FLUC EXTERN> 19.05945 16.19279 0.00000 10.01374 0.00000 FLUC PRESS> 0.00000 559.88101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.38885516E-03 2.38885516E-03 E AT STEP 0 : -3780.8499 -3780.8499 CORR. COEFFICIENT : 0.78502336 0.78502336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 890000 1780.00000 -3798.71725 2017.50487 -5816.22212 295.69088 DYNA PROP> 21.04487 -3786.57103 2075.58702 12.14622 1686.03870 DYNA INTERN> 645.74149 942.65141 0.00000 376.10048 303.71169 DYNA EXTERN> -1837.55140 -3712.60263 0.00000 -2534.27316 0.00000 DYNA PRESS> 0.00000 -1124.02580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890000 UPDECI: Nonbond update at step 890020 UPDECI: Nonbond update at step 890040 UPDECI: Nonbond update at step 890060 UPDECI: Nonbond update at step 890080 DYNA> 890100 1780.20000 -3799.45867 2019.25091 -5818.70959 295.94678 DYNA PROP> 20.98898 -3778.52848 2076.50419 20.93019 2290.05983 DYNA INTERN> 654.81399 947.56734 0.00000 395.54795 288.91554 DYNA EXTERN> -1849.69314 -3715.07160 0.00000 -2540.78966 0.00000 DYNA PRESS> 0.00000 -1526.70656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890100 UPDECI: Nonbond update at step 890120 UPDECI: Nonbond update at step 890140 UPDECI: Nonbond update at step 890160 UPDECI: Nonbond update at step 890180 DYNA> 890200 1780.40000 -3797.52824 2016.31688 -5813.84512 295.51676 DYNA PROP> 21.46809 -3779.26566 2076.45442 18.26258 3229.83768 DYNA INTERN> 699.87561 933.23553 0.00000 380.57152 307.19234 DYNA EXTERN> -1861.54353 -3724.54182 0.00000 -2548.63478 0.00000 DYNA PRESS> 0.00000 -2153.22512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 890200 1780.40000 -3797.52824 2016.31688 -5813.84512 295.51676 DYNA PROP> 21.46809 -3774.89023 2076.45442 22.63801 3229.83768 DYNA INTERN> 699.87561 933.23553 0.00000 380.57152 307.19234 DYNA EXTERN> -1861.54353 -3724.54182 0.00000 -2548.63478 0.00000 DYNA PRESS> 0.00000 -2153.22512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890200 UPDECI: Nonbond update at step 890220 UPDECI: Nonbond update at step 890240 UPDECI: Nonbond update at step 890260 UPDECI: Nonbond update at step 890280 DYNA> 890300 1780.60000 -3798.65925 2027.52747 -5826.18672 297.15982 DYNA PROP> 21.43520 -3779.06529 2086.83729 19.59396 3619.79371 DYNA INTERN> 694.16191 935.57317 0.00000 337.78703 300.24654 DYNA EXTERN> -1796.86037 -3737.15815 0.00000 -2559.93685 0.00000 DYNA PRESS> 0.00000 -2413.19581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890300 UPDECI: Nonbond update at step 890320 UPDECI: Nonbond update at step 890340 UPDECI: Nonbond update at step 890360 UPDECI: Nonbond update at step 890380 DYNA> 890400 1780.80000 -3798.90378 2046.69934 -5845.60312 299.96970 DYNA PROP> 21.37988 -3779.25687 2106.23115 19.64691 2895.70302 DYNA INTERN> 680.68996 937.26368 0.00000 359.82685 293.59369 DYNA EXTERN> -1860.22474 -3681.01096 0.00000 -2575.74159 0.00000 DYNA PRESS> 0.00000 -1930.46868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 890400 1780.80000 -3798.90378 2046.69934 -5845.60312 299.96970 DYNA PROP> 21.37988 -3775.77376 2106.23115 23.13001 2895.70302 DYNA INTERN> 680.68996 937.26368 0.00000 359.82685 293.59369 DYNA EXTERN> -1860.22474 -3681.01096 0.00000 -2575.74159 0.00000 DYNA PRESS> 0.00000 -1930.46868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890400 UPDECI: Nonbond update at step 890420 UPDECI: Nonbond update at step 890440 UPDECI: Nonbond update at step 890460 UPDECI: Nonbond update at step 890480 DYNA> 890500 1781.00000 -3799.70199 1963.98651 -5763.68849 287.84709 DYNA PROP> 21.41325 -3780.15064 2023.28824 19.55135 2591.89895 DYNA INTERN> 697.32084 953.08982 0.00000 374.18883 288.09734 DYNA EXTERN> -1810.90043 -3679.76232 0.00000 -2585.72258 0.00000 DYNA PRESS> 0.00000 -1727.93263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890500 UPDECI: Nonbond update at step 890520 UPDECI: Nonbond update at step 890540 UPDECI: Nonbond update at step 890560 UPDECI: Nonbond update at step 890580 DYNA> 890600 1781.20000 -3799.68344 1980.87076 -5780.55419 290.32169 DYNA PROP> 21.35316 -3779.50509 2040.15507 20.17835 3450.95041 DYNA INTERN> 694.96161 956.12123 0.00000 371.75141 277.80581 DYNA EXTERN> -1810.43498 -3689.34324 0.00000 -2581.41605 0.00000 DYNA PRESS> 0.00000 -2300.63361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 890600 1781.20000 -3799.68344 1980.87076 -5780.55419 290.32169 DYNA PROP> 21.35316 -3786.57088 2040.15507 13.11256 3450.95041 DYNA INTERN> 694.96161 956.12123 0.00000 371.75141 277.80581 DYNA EXTERN> -1810.43498 -3689.34324 0.00000 -2581.41605 0.00000 DYNA PRESS> 0.00000 -2300.63361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890600 UPDECI: Nonbond update at step 890620 UPDECI: Nonbond update at step 890640 UPDECI: Nonbond update at step 890660 UPDECI: Nonbond update at step 890680 DYNA> 890700 1781.40000 -3800.21566 2002.31109 -5802.52675 293.46404 DYNA PROP> 21.17296 -3779.30527 2060.56592 20.91039 2204.07117 DYNA INTERN> 662.21135 958.83943 0.00000 385.47814 269.06354 DYNA EXTERN> -1802.58407 -3710.76773 0.00000 -2564.76741 0.00000 DYNA PRESS> 0.00000 -1469.38078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890700 UPDECI: Nonbond update at step 890720 UPDECI: Nonbond update at step 890740 UPDECI: Nonbond update at step 890760 UPDECI: Nonbond update at step 890780 DYNA> 890800 1781.60000 -3799.60531 1995.23240 -5794.83771 292.42657 DYNA PROP> 21.51573 -3779.48281 2054.61614 20.12250 3686.20700 DYNA INTERN> 683.15042 963.66789 0.00000 363.24256 287.64516 DYNA EXTERN> -1827.29910 -3684.31765 0.00000 -2580.92699 0.00000 DYNA PRESS> 0.00000 -2457.47134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 890800 1781.60000 -3799.60531 1995.23240 -5794.83771 292.42657 DYNA PROP> 21.51573 -3776.38970 2054.61614 23.21561 3686.20700 DYNA INTERN> 683.15042 963.66789 0.00000 363.24256 287.64516 DYNA EXTERN> -1827.29910 -3684.31765 0.00000 -2580.92699 0.00000 DYNA PRESS> 0.00000 -2457.47134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890800 UPDECI: Nonbond update at step 890820 UPDECI: Nonbond update at step 890840 UPDECI: Nonbond update at step 890860 UPDECI: Nonbond update at step 890880 DYNA> 890900 1781.80000 -3798.23932 2001.84337 -5800.08268 293.39549 DYNA PROP> 21.60384 -3779.30002 2061.98458 18.93929 2746.87809 DYNA INTERN> 695.87403 962.57744 0.00000 364.97378 295.57838 DYNA EXTERN> -1809.07650 -3735.31439 0.00000 -2574.69542 0.00000 DYNA PRESS> 0.00000 -1831.25206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 890900 UPDECI: Nonbond update at step 890920 UPDECI: Nonbond update at step 890940 UPDECI: Nonbond update at step 890960 UPDECI: Nonbond update at step 890980 DYNA> 891000 1782.00000 -3797.16932 2055.20202 -5852.37134 301.21587 DYNA PROP> 21.49371 -3777.93993 2114.96855 19.22939 1012.03119 DYNA INTERN> 661.47735 939.38287 0.00000 351.20882 270.38612 DYNA EXTERN> -1792.82572 -3727.03404 0.00000 -2554.96673 0.00000 DYNA PRESS> 0.00000 -674.68746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1782.00000 -3798.95528 2027.46999 -5826.42527 297.15139 AVER PROP> 21.36416 -3779.23950 2086.60737 19.71578 2135.84769 AVER INTERN> 672.07280 938.88792 0.00000 368.64208 291.89294 AVER EXTERN> -1824.14902 -3709.64244 0.00000 -2564.12955 0.00000 AVER PRESS> 0.00000 -1423.89846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1782.00000 1.18823 26.01139 26.60259 3.81230 FLUC PROP> 0.22143 0.49502 25.39978 1.14981 742.67439 FLUC INTERN> 17.27288 20.33094 0.00000 14.74461 11.42640 FLUC EXTERN> 23.31650 16.64911 0.00000 14.96036 0.00000 FLUC PRESS> 0.00000 495.11626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.96332145E-04 -3.96332145E-04 E AT STEP 0 : -3779.0411 -3779.0411 CORR. COEFFICIENT : -0.23112588 -0.23112588 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 891000 1782.00000 -3797.16932 2055.20202 -5852.37134 301.21587 DYNA PROP> 21.49371 -3771.25851 2114.96855 25.91081 1012.03119 DYNA INTERN> 661.47735 939.38287 0.00000 351.20882 270.38612 DYNA EXTERN> -1792.82572 -3727.03404 0.00000 -2554.96673 0.00000 DYNA PRESS> 0.00000 -674.68746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891000 UPDECI: Nonbond update at step 891020 UPDECI: Nonbond update at step 891040 UPDECI: Nonbond update at step 891060 UPDECI: Nonbond update at step 891080 DYNA> 891100 1782.20000 -3798.90175 2061.69175 -5860.59350 302.16703 DYNA PROP> 21.02872 -3777.58570 2119.16183 21.31605 2963.13118 DYNA INTERN> 678.65013 951.57088 0.00000 368.91591 272.04769 DYNA EXTERN> -1852.23582 -3715.59427 0.00000 -2563.94803 0.00000 DYNA PRESS> 0.00000 -1975.42079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891100 UPDECI: Nonbond update at step 891120 UPDECI: Nonbond update at step 891140 UPDECI: Nonbond update at step 891160 UPDECI: Nonbond update at step 891180 DYNA> 891200 1782.40000 -3795.28643 2046.98836 -5842.27479 300.01206 DYNA PROP> 21.45702 -3776.07521 2106.91303 19.21122 1382.58251 DYNA INTERN> 661.50265 954.11984 0.00000 353.58773 283.80813 DYNA EXTERN> -1810.37425 -3746.90132 0.00000 -2538.01756 0.00000 DYNA PRESS> 0.00000 -921.72167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 891200 1782.40000 -3795.28643 2046.98836 -5842.27479 300.01206 DYNA PROP> 21.45702 -3773.21612 2106.91303 22.07031 1382.58251 DYNA INTERN> 661.50265 954.11984 0.00000 353.58773 283.80813 DYNA EXTERN> -1810.37425 -3746.90132 0.00000 -2538.01756 0.00000 DYNA PRESS> 0.00000 -921.72167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891200 UPDECI: Nonbond update at step 891220 UPDECI: Nonbond update at step 891240 UPDECI: Nonbond update at step 891260 UPDECI: Nonbond update at step 891280 DYNA> 891300 1782.60000 -3796.82104 2030.89112 -5827.71216 297.65280 DYNA PROP> 21.31400 -3775.94454 2089.70478 20.87650 1188.06424 DYNA INTERN> 668.79217 944.53395 0.00000 366.73627 308.30142 DYNA EXTERN> -1845.85918 -3734.55170 0.00000 -2535.66509 0.00000 DYNA PRESS> 0.00000 -792.04283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891300 UPDECI: Nonbond update at step 891320 UPDECI: Nonbond update at step 891340 UPDECI: Nonbond update at step 891360 UPDECI: Nonbond update at step 891380 DYNA> 891400 1782.80000 -3794.68034 2026.35310 -5821.03345 296.98770 DYNA PROP> 21.62029 -3775.59739 2086.34281 19.08295 1500.56598 DYNA INTERN> 683.50183 931.32546 0.00000 371.75706 291.04831 DYNA EXTERN> -1844.24357 -3723.99050 0.00000 -2530.43204 0.00000 DYNA PRESS> 0.00000 -1000.37732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 891400 1782.80000 -3794.68034 2026.35310 -5821.03345 296.98770 DYNA PROP> 21.62029 -3766.21692 2086.34281 28.46342 1500.56598 DYNA INTERN> 683.50183 931.32546 0.00000 371.75706 291.04831 DYNA EXTERN> -1844.24357 -3723.99050 0.00000 -2530.43204 0.00000 DYNA PRESS> 0.00000 -1000.37732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891400 UPDECI: Nonbond update at step 891420 UPDECI: Nonbond update at step 891440 UPDECI: Nonbond update at step 891460 UPDECI: Nonbond update at step 891480 DYNA> 891500 1783.00000 -3795.87065 2044.81403 -5840.68468 299.69338 DYNA PROP> 21.54736 -3776.40352 2104.38014 19.46713 3083.60819 DYNA INTERN> 690.65156 935.01579 0.00000 367.05507 286.76399 DYNA EXTERN> -1861.80722 -3717.38583 0.00000 -2540.97805 0.00000 DYNA PRESS> 0.00000 -2055.73879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891500 UPDECI: Nonbond update at step 891520 UPDECI: Nonbond update at step 891540 UPDECI: Nonbond update at step 891560 UPDECI: Nonbond update at step 891580 DYNA> 891600 1783.20000 -3794.58079 1995.89943 -5790.48022 292.52433 DYNA PROP> 21.30721 -3775.18686 2054.88197 19.39393 2658.95022 DYNA INTERN> 660.74188 956.70708 0.00000 368.98417 315.78765 DYNA EXTERN> -1833.75473 -3719.00937 0.00000 -2539.93690 0.00000 DYNA PRESS> 0.00000 -1772.63348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 891600 1783.20000 -3794.58079 1995.89943 -5790.48022 292.52433 DYNA PROP> 21.30721 -3768.23853 2054.88197 26.34227 2658.95022 DYNA INTERN> 660.74188 956.70708 0.00000 368.98417 315.78765 DYNA EXTERN> -1833.75473 -3719.00937 0.00000 -2539.93690 0.00000 DYNA PRESS> 0.00000 -1772.63348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891600 UPDECI: Nonbond update at step 891620 UPDECI: Nonbond update at step 891640 UPDECI: Nonbond update at step 891660 UPDECI: Nonbond update at step 891680 DYNA> 891700 1783.40000 -3793.31775 2017.99564 -5811.31339 295.76281 DYNA PROP> 21.79829 -3774.96230 2078.80027 18.35545 3869.73049 DYNA INTERN> 732.96180 943.09695 0.00000 342.16989 281.79230 DYNA EXTERN> -1851.21777 -3714.40969 0.00000 -2545.70687 0.00000 DYNA PRESS> 0.00000 -2579.82032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891700 UPDECI: Nonbond update at step 891720 UPDECI: Nonbond update at step 891740 UPDECI: Nonbond update at step 891760 UPDECI: Nonbond update at step 891780 DYNA> 891800 1783.60000 -3793.65286 2011.76003 -5805.41289 294.84890 DYNA PROP> 21.65801 -3776.03602 2072.38408 17.61684 449.94352 DYNA INTERN> 675.04750 933.44332 0.00000 356.94840 313.35610 DYNA EXTERN> -1836.84892 -3683.73380 0.00000 -2563.62548 0.00000 DYNA PRESS> 0.00000 -299.96234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 891800 1783.60000 -3793.65286 2011.76003 -5805.41289 294.84890 DYNA PROP> 21.65801 -3769.94253 2072.38408 23.71033 449.94352 DYNA INTERN> 675.04750 933.44332 0.00000 356.94840 313.35610 DYNA EXTERN> -1836.84892 -3683.73380 0.00000 -2563.62548 0.00000 DYNA PRESS> 0.00000 -299.96234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891800 UPDECI: Nonbond update at step 891820 UPDECI: Nonbond update at step 891840 UPDECI: Nonbond update at step 891860 UPDECI: Nonbond update at step 891880 DYNA> 891900 1783.80000 -3795.30626 2063.07894 -5858.38521 302.37034 DYNA PROP> 21.33748 -3775.68702 2122.01229 19.61924 2735.52106 DYNA INTERN> 673.93794 931.91927 0.00000 356.24480 286.87412 DYNA EXTERN> -1811.29710 -3743.29036 0.00000 -2552.77387 0.00000 DYNA PRESS> 0.00000 -1823.68070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 891900 UPDECI: Nonbond update at step 891920 UPDECI: Nonbond update at step 891940 UPDECI: Nonbond update at step 891960 UPDECI: Nonbond update at step 891980 DYNA> 892000 1784.00000 -3794.82421 2061.61524 -5856.43945 302.15581 DYNA PROP> 21.44127 -3775.18448 2120.62858 19.63973 1299.86885 DYNA INTERN> 681.47118 913.17358 0.00000 369.28359 305.40481 DYNA EXTERN> -1825.95072 -3767.38330 0.00000 -2532.43859 0.00000 DYNA PRESS> 0.00000 -866.57923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1784.00000 -3795.68864 2036.32668 -5832.01533 298.44945 AVER PROP> 21.39664 -3775.97205 2095.48413 19.71660 2046.19839 AVER INTERN> 674.11910 938.91993 0.00000 367.59520 293.26512 AVER EXTERN> -1837.56086 -3723.45059 0.00000 -2544.90322 0.00000 AVER PRESS> 0.00000 -1364.13226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1784.00000 1.40190 24.24253 24.99927 3.55305 FLUC PROP> 0.22725 0.85858 23.52633 1.20249 848.20919 FLUC INTERN> 18.75902 20.10785 0.00000 12.98938 11.76009 FLUC EXTERN> 22.77548 19.43431 0.00000 10.41198 0.00000 FLUC PRESS> 0.00000 565.47279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.22843041E-03 2.22843041E-03 E AT STEP 0 : -3777.0874 -3777.0874 CORR. COEFFICIENT : 0.74925372 0.74925372 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 892000 1784.00000 -3794.82421 2061.61524 -5856.43945 302.15581 DYNA PROP> 21.44127 -3775.23440 2120.62858 19.58981 1299.86885 DYNA INTERN> 681.47118 913.17358 0.00000 369.28359 305.40481 DYNA EXTERN> -1825.95072 -3767.38330 0.00000 -2532.43859 0.00000 DYNA PRESS> 0.00000 -866.57923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892000 UPDECI: Nonbond update at step 892020 UPDECI: Nonbond update at step 892040 UPDECI: Nonbond update at step 892060 UPDECI: Nonbond update at step 892080 DYNA> 892100 1784.20000 -3795.26010 2025.99824 -5821.25833 296.93569 DYNA PROP> 21.31211 -3774.65594 2084.53390 20.60415 1487.72811 DYNA INTERN> 680.32242 931.20053 0.00000 371.94722 302.67567 DYNA EXTERN> -1848.90882 -3725.62241 0.00000 -2532.87295 0.00000 DYNA PRESS> 0.00000 -991.81874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892100 UPDECI: Nonbond update at step 892120 UPDECI: Nonbond update at step 892140 UPDECI: Nonbond update at step 892160 UPDECI: Nonbond update at step 892180 DYNA> 892200 1784.40000 -3793.15272 2004.23830 -5797.39102 293.74650 DYNA PROP> 21.95236 -3775.05265 2065.17967 18.10007 1944.05903 DYNA INTERN> 704.18640 932.70578 0.00000 361.31856 299.36071 DYNA EXTERN> -1828.85008 -3734.38259 0.00000 -2531.72979 0.00000 DYNA PRESS> 0.00000 -1296.03936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 892200 1784.40000 -3793.15272 2004.23830 -5797.39102 293.74650 DYNA PROP> 21.95236 -3772.86125 2065.17967 20.29146 1944.05903 DYNA INTERN> 704.18640 932.70578 0.00000 361.31856 299.36071 DYNA EXTERN> -1828.85008 -3734.38259 0.00000 -2531.72979 0.00000 DYNA PRESS> 0.00000 -1296.03936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892200 UPDECI: Nonbond update at step 892220 UPDECI: Nonbond update at step 892240 UPDECI: Nonbond update at step 892260 UPDECI: Nonbond update at step 892280 DYNA> 892300 1784.60000 -3795.50027 2070.35591 -5865.85618 303.43687 DYNA PROP> 21.52857 -3775.71505 2129.65452 19.78521 1120.10382 DYNA INTERN> 678.86947 906.45169 0.00000 365.66817 286.49897 DYNA EXTERN> -1836.98497 -3723.49407 0.00000 -2542.86543 0.00000 DYNA PRESS> 0.00000 -746.73588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892300 UPDECI: Nonbond update at step 892320 UPDECI: Nonbond update at step 892340 UPDECI: Nonbond update at step 892360 UPDECI: Nonbond update at step 892380 DYNA> 892400 1784.80000 -3797.09873 2117.63740 -5914.73613 310.36657 DYNA PROP> 21.12299 -3775.28287 2175.36643 21.81586 2571.53837 DYNA INTERN> 647.46225 893.42945 0.00000 356.15660 316.98234 DYNA EXTERN> -1867.89603 -3716.20622 0.00000 -2544.66451 0.00000 DYNA PRESS> 0.00000 -1714.35891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 892400 1784.80000 -3797.09873 2117.63740 -5914.73613 310.36657 DYNA PROP> 21.12299 -3784.96477 2175.36643 12.13396 2571.53837 DYNA INTERN> 647.46225 893.42945 0.00000 356.15660 316.98234 DYNA EXTERN> -1867.89603 -3716.20622 0.00000 -2544.66451 0.00000 DYNA PRESS> 0.00000 -1714.35891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892400 UPDECI: Nonbond update at step 892420 UPDECI: Nonbond update at step 892440 UPDECI: Nonbond update at step 892460 UPDECI: Nonbond update at step 892480 DYNA> 892500 1785.00000 -3793.54859 2012.23611 -5805.78470 294.91868 DYNA PROP> 21.59814 -3775.03347 2072.92146 18.51512 2057.16490 DYNA INTERN> 688.99378 947.45563 0.00000 369.21931 301.36129 DYNA EXTERN> -1853.69978 -3729.38339 0.00000 -2529.73155 0.00000 DYNA PRESS> 0.00000 -1371.44327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892500 UPDECI: Nonbond update at step 892520 UPDECI: Nonbond update at step 892540 UPDECI: Nonbond update at step 892560 UPDECI: Nonbond update at step 892580 DYNA> 892600 1785.20000 -3794.50515 2046.12106 -5840.62620 299.88494 DYNA PROP> 21.43564 -3774.97507 2105.75001 19.53007 2194.87637 DYNA INTERN> 685.54592 930.89716 0.00000 337.54363 317.44798 DYNA EXTERN> -1848.67315 -3715.21298 0.00000 -2548.17478 0.00000 DYNA PRESS> 0.00000 -1463.25091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 892600 1785.20000 -3794.50515 2046.12106 -5840.62620 299.88494 DYNA PROP> 21.43564 -3777.44526 2105.75001 17.05988 2194.87637 DYNA INTERN> 685.54592 930.89716 0.00000 337.54363 317.44798 DYNA EXTERN> -1848.67315 -3715.21298 0.00000 -2548.17478 0.00000 DYNA PRESS> 0.00000 -1463.25091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892600 UPDECI: Nonbond update at step 892620 UPDECI: Nonbond update at step 892640 UPDECI: Nonbond update at step 892660 UPDECI: Nonbond update at step 892680 DYNA> 892700 1785.40000 -3795.34493 2033.44762 -5828.79255 298.02749 DYNA PROP> 21.26645 -3774.87427 2092.55537 20.47067 -86.16532 DYNA INTERN> 634.60343 965.99571 0.00000 362.37638 289.79338 DYNA EXTERN> -1780.26134 -3767.88741 0.00000 -2533.41271 0.00000 DYNA PRESS> 0.00000 57.44355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892700 UPDECI: Nonbond update at step 892720 UPDECI: Nonbond update at step 892740 UPDECI: Nonbond update at step 892760 UPDECI: Nonbond update at step 892780 DYNA> 892800 1785.60000 -3796.77687 2039.19289 -5835.96976 298.86953 DYNA PROP> 21.19016 -3776.09042 2097.58517 20.68646 3245.53890 DYNA INTERN> 661.68108 936.69442 0.00000 354.57130 294.49134 DYNA EXTERN> -1847.17648 -3675.62818 0.00000 -2560.60324 0.00000 DYNA PRESS> 0.00000 -2163.69260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 892800 1785.60000 -3796.77687 2039.19289 -5835.96976 298.86953 DYNA PROP> 21.19016 -3786.15984 2097.58517 10.61703 3245.53890 DYNA INTERN> 661.68108 936.69442 0.00000 354.57130 294.49134 DYNA EXTERN> -1847.17648 -3675.62818 0.00000 -2560.60324 0.00000 DYNA PRESS> 0.00000 -2163.69260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892800 UPDECI: Nonbond update at step 892820 UPDECI: Nonbond update at step 892840 UPDECI: Nonbond update at step 892860 UPDECI: Nonbond update at step 892880 DYNA> 892900 1785.80000 -3795.03323 2033.06075 -5828.09398 297.97079 DYNA PROP> 21.55984 -3775.64427 2092.60921 19.38896 1654.77602 DYNA INTERN> 683.20768 906.29038 0.00000 341.89526 313.90310 DYNA EXTERN> -1815.13132 -3711.72899 0.00000 -2546.53010 0.00000 DYNA PRESS> 0.00000 -1103.18401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 892900 UPDECI: Nonbond update at step 892920 UPDECI: Nonbond update at step 892940 UPDECI: Nonbond update at step 892960 UPDECI: Nonbond update at step 892980 DYNA> 893000 1786.00000 -3794.72219 2041.16663 -5835.88882 299.15881 DYNA PROP> 21.31880 -3775.27669 2100.03225 19.44550 2307.88655 DYNA INTERN> 679.79789 916.99942 0.00000 365.02704 293.28119 DYNA EXTERN> -1832.01908 -3711.35284 0.00000 -2547.62244 0.00000 DYNA PRESS> 0.00000 -1538.59103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1786.00000 -3795.03511 2035.31024 -5830.34535 298.30048 AVER PROP> 21.47698 -3775.23785 2094.69951 19.79726 2106.31912 AVER INTERN> 679.53124 936.49888 0.00000 363.30496 300.01305 AVER EXTERN> -1842.66380 -3724.54280 0.00000 -2542.48689 0.00000 AVER PRESS> 0.00000 -1404.21275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1786.00000 1.22708 25.86631 26.49265 3.79104 FLUC PROP> 0.24886 0.44997 25.20103 1.25024 719.12336 FLUC INTERN> 17.01552 21.08574 0.00000 12.89634 11.76801 FLUC EXTERN> 18.44429 21.66918 0.00000 8.96597 0.00000 FLUC PRESS> 0.00000 479.41558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.38773465E-04 -7.38773465E-04 E AT STEP 0 : -3774.8681 -3774.8681 CORR. COEFFICIENT : -0.47395412 -0.47395412 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 893000 1786.00000 -3794.72219 2041.16663 -5835.88882 299.15881 DYNA PROP> 21.31880 -3772.70029 2100.03225 22.02190 2307.88655 DYNA INTERN> 679.79789 916.99942 0.00000 365.02704 293.28119 DYNA EXTERN> -1832.01908 -3711.35284 0.00000 -2547.62244 0.00000 DYNA PRESS> 0.00000 -1538.59103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893000 UPDECI: Nonbond update at step 893020 UPDECI: Nonbond update at step 893040 UPDECI: Nonbond update at step 893060 UPDECI: Nonbond update at step 893080 DYNA> 893100 1786.20000 -3796.30231 2044.40935 -5840.71166 299.63407 DYNA PROP> 21.13189 -3775.12363 2101.33761 21.17868 877.43424 DYNA INTERN> 674.57546 928.29734 0.00000 370.88173 280.82663 DYNA EXTERN> -1811.51409 -3739.13350 0.00000 -2544.64522 0.00000 DYNA PRESS> 0.00000 -584.95616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893100 UPDECI: Nonbond update at step 893120 UPDECI: Nonbond update at step 893140 UPDECI: Nonbond update at step 893160 UPDECI: Nonbond update at step 893180 DYNA> 893200 1786.40000 -3794.17632 2012.88472 -5807.06104 295.01374 DYNA PROP> 21.56283 -3774.94047 2072.24463 19.23585 2317.85752 DYNA INTERN> 678.34008 930.94311 0.00000 364.86768 317.62251 DYNA EXTERN> -1849.22527 -3709.88459 0.00000 -2539.72455 0.00000 DYNA PRESS> 0.00000 -1545.23835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 893200 1786.40000 -3794.17632 2012.88472 -5807.06104 295.01374 DYNA PROP> 21.56283 -3776.01761 2072.24463 18.15871 2317.85752 DYNA INTERN> 678.34008 930.94311 0.00000 364.86768 317.62251 DYNA EXTERN> -1849.22527 -3709.88459 0.00000 -2539.72455 0.00000 DYNA PRESS> 0.00000 -1545.23835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893200 UPDECI: Nonbond update at step 893220 UPDECI: Nonbond update at step 893240 UPDECI: Nonbond update at step 893260 UPDECI: Nonbond update at step 893280 DYNA> 893300 1786.60000 -3795.00024 2064.36528 -5859.36552 302.55887 DYNA PROP> 21.37259 -3774.71481 2123.17948 20.28543 1515.83188 DYNA INTERN> 664.63799 915.18868 0.00000 367.38330 284.81824 DYNA EXTERN> -1837.25441 -3720.07710 0.00000 -2534.06222 0.00000 DYNA PRESS> 0.00000 -1010.55459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893300 UPDECI: Nonbond update at step 893320 UPDECI: Nonbond update at step 893340 UPDECI: Nonbond update at step 893360 UPDECI: Nonbond update at step 893380 DYNA> 893400 1786.80000 -3795.79064 2077.33327 -5873.12391 304.45949 DYNA PROP> 21.19657 -3775.09557 2134.78791 20.69507 1025.68186 DYNA INTERN> 638.77546 902.65694 0.00000 363.23380 286.01411 DYNA EXTERN> -1843.38860 -3672.77764 0.00000 -2547.63798 0.00000 DYNA PRESS> 0.00000 -683.78791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 893400 1786.80000 -3795.79064 2077.33327 -5873.12391 304.45949 DYNA PROP> 21.19657 -3777.63303 2134.78791 18.15760 1025.68186 DYNA INTERN> 638.77546 902.65694 0.00000 363.23380 286.01411 DYNA EXTERN> -1843.38860 -3672.77764 0.00000 -2547.63798 0.00000 DYNA PRESS> 0.00000 -683.78791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893400 UPDECI: Nonbond update at step 893420 UPDECI: Nonbond update at step 893440 UPDECI: Nonbond update at step 893460 UPDECI: Nonbond update at step 893480 DYNA> 893500 1787.00000 -3793.38306 2073.37573 -5866.75879 303.87946 DYNA PROP> 21.34523 -3774.54777 2132.18453 18.83530 3027.00937 DYNA INTERN> 685.20580 926.12151 0.00000 372.84470 280.89039 DYNA EXTERN> -1854.64961 -3733.01216 0.00000 -2544.15943 0.00000 DYNA PRESS> 0.00000 -2018.00625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893500 UPDECI: Nonbond update at step 893520 UPDECI: Nonbond update at step 893540 UPDECI: Nonbond update at step 893560 UPDECI: Nonbond update at step 893580 DYNA> 893600 1787.20000 -3793.54151 2043.73686 -5837.27836 299.53551 DYNA PROP> 21.12891 -3773.92110 2102.26744 19.62040 1909.39081 DYNA INTERN> 669.79555 931.74046 0.00000 367.39496 298.27579 DYNA EXTERN> -1843.62376 -3743.12497 0.00000 -2517.73639 0.00000 DYNA PRESS> 0.00000 -1272.92721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 893600 1787.20000 -3793.54151 2043.73686 -5837.27836 299.53551 DYNA PROP> 21.12891 -3766.48604 2102.26744 27.05547 1909.39081 DYNA INTERN> 669.79555 931.74046 0.00000 367.39496 298.27579 DYNA EXTERN> -1843.62376 -3743.12497 0.00000 -2517.73639 0.00000 DYNA PRESS> 0.00000 -1272.92721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893600 UPDECI: Nonbond update at step 893620 UPDECI: Nonbond update at step 893640 UPDECI: Nonbond update at step 893660 UPDECI: Nonbond update at step 893680 DYNA> 893700 1787.40000 -3793.79746 2060.95625 -5854.75371 302.05923 DYNA PROP> 21.10977 -3773.72498 2119.19752 20.07248 2640.57966 DYNA INTERN> 667.42296 935.56509 0.00000 360.10886 300.37495 DYNA EXTERN> -1824.20276 -3769.88233 0.00000 -2524.14049 0.00000 DYNA PRESS> 0.00000 -1760.38644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893700 UPDECI: Nonbond update at step 893720 UPDECI: Nonbond update at step 893740 UPDECI: Nonbond update at step 893760 UPDECI: Nonbond update at step 893780 DYNA> 893800 1787.60000 -3794.00299 2044.12186 -5838.12486 299.59194 DYNA PROP> 21.36444 -3774.58255 2103.64942 19.42044 2347.09387 DYNA INTERN> 679.75510 940.56057 0.00000 348.11743 297.69383 DYNA EXTERN> -1838.57760 -3728.49214 0.00000 -2537.18204 0.00000 DYNA PRESS> 0.00000 -1564.72925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 893800 1787.60000 -3794.00299 2044.12186 -5838.12486 299.59194 DYNA PROP> 21.36444 -3766.81633 2103.64942 27.18667 2347.09387 DYNA INTERN> 679.75510 940.56057 0.00000 348.11743 297.69383 DYNA EXTERN> -1838.57760 -3728.49214 0.00000 -2537.18204 0.00000 DYNA PRESS> 0.00000 -1564.72925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893800 UPDECI: Nonbond update at step 893820 UPDECI: Nonbond update at step 893840 UPDECI: Nonbond update at step 893860 UPDECI: Nonbond update at step 893880 DYNA> 893900 1787.80000 -3796.23223 2032.81605 -5829.04828 297.93493 DYNA PROP> 20.98251 -3775.38056 2090.21934 20.85167 1010.15856 DYNA INTERN> 631.79083 982.13420 0.00000 361.00854 310.40997 DYNA EXTERN> -1823.36601 -3733.32341 0.00000 -2557.70240 0.00000 DYNA PRESS> 0.00000 -673.43904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 893900 UPDECI: Nonbond update at step 893920 UPDECI: Nonbond update at step 893940 UPDECI: Nonbond update at step 893960 UPDECI: Nonbond update at step 893980 DYNA> 894000 1788.00000 -3795.24933 1997.63669 -5792.88601 292.77895 DYNA PROP> 21.24031 -3775.67673 2056.23988 19.57259 2903.96725 DYNA INTERN> 699.31932 956.78341 0.00000 348.60412 288.73760 DYNA EXTERN> -1824.68949 -3677.98356 0.00000 -2583.65741 0.00000 DYNA PRESS> 0.00000 -1935.97817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1788.00000 -3794.31895 2039.78237 -5834.10132 298.95593 AVER PROP> 21.32817 -3774.73980 2098.52295 19.57915 2049.47385 AVER INTERN> 673.23804 938.22209 0.00000 367.22458 298.75244 AVER EXTERN> -1843.47502 -3725.89768 0.00000 -2542.16577 0.00000 AVER PRESS> 0.00000 -1366.31590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1788.00000 1.24828 26.87760 27.38035 3.93925 FLUC PROP> 0.22286 0.58666 26.21172 1.20083 690.80994 FLUC INTERN> 17.70066 21.18694 0.00000 10.83242 12.50446 FLUC EXTERN> 19.42023 23.09233 0.00000 13.75566 0.00000 FLUC PRESS> 0.00000 460.53996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.19387455E-04 2.19387455E-04 E AT STEP 0 : -3774.8496 -3774.8496 CORR. COEFFICIENT : 0.10795233 0.10795233 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 894000 1788.00000 -3795.24933 1997.63669 -5792.88601 292.77895 DYNA PROP> 21.24031 -3777.22902 2056.23988 18.02030 2903.96725 DYNA INTERN> 699.31932 956.78341 0.00000 348.60412 288.73760 DYNA EXTERN> -1824.68949 -3677.98356 0.00000 -2583.65741 0.00000 DYNA PRESS> 0.00000 -1935.97817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894000 UPDECI: Nonbond update at step 894020 UPDECI: Nonbond update at step 894040 UPDECI: Nonbond update at step 894060 UPDECI: Nonbond update at step 894080 DYNA> 894100 1788.20000 -3794.41568 2007.08190 -5801.49758 294.16326 DYNA PROP> 21.39623 -3775.69988 2066.79734 18.71580 1767.83104 DYNA INTERN> 656.72449 981.68752 0.00000 356.86855 312.39385 DYNA EXTERN> -1847.45473 -3690.42989 0.00000 -2571.28737 0.00000 DYNA PRESS> 0.00000 -1178.55403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894100 UPDECI: Nonbond update at step 894120 UPDECI: Nonbond update at step 894140 UPDECI: Nonbond update at step 894160 UPDECI: Nonbond update at step 894180 DYNA> 894200 1788.40000 -3794.90812 2018.73724 -5813.64535 295.87150 DYNA PROP> 21.43739 -3775.24391 2077.79752 19.66421 1995.04858 DYNA INTERN> 677.58694 900.08444 0.00000 359.28608 310.93084 DYNA EXTERN> -1812.36075 -3674.07825 0.00000 -2575.09465 0.00000 DYNA PRESS> 0.00000 -1330.03238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 894200 1788.40000 -3794.90812 2018.73724 -5813.64535 295.87150 DYNA PROP> 21.43739 -3776.47091 2077.79752 18.43721 1995.04858 DYNA INTERN> 677.58694 900.08444 0.00000 359.28608 310.93084 DYNA EXTERN> -1812.36075 -3674.07825 0.00000 -2575.09465 0.00000 DYNA PRESS> 0.00000 -1330.03238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894200 UPDECI: Nonbond update at step 894220 UPDECI: Nonbond update at step 894240 UPDECI: Nonbond update at step 894260 UPDECI: Nonbond update at step 894280 DYNA> 894300 1788.60000 -3793.55905 2010.69378 -5804.25283 294.69263 DYNA PROP> 21.44854 -3774.56051 2069.99413 18.99854 583.71584 DYNA INTERN> 676.55673 912.96548 0.00000 372.80493 296.36024 DYNA EXTERN> -1795.93429 -3703.42291 0.00000 -2563.58302 0.00000 DYNA PRESS> 0.00000 -389.14389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894300 UPDECI: Nonbond update at step 894320 UPDECI: Nonbond update at step 894340 UPDECI: Nonbond update at step 894360 UPDECI: Nonbond update at step 894380 DYNA> 894400 1788.80000 -3795.46218 1996.25435 -5791.71653 292.57635 DYNA PROP> 21.11721 -3774.73822 2053.93623 20.72397 1553.35000 DYNA INTERN> 657.49692 941.34711 0.00000 379.68427 324.48689 DYNA EXTERN> -1781.60438 -3757.25071 0.00000 -2555.87664 0.00000 DYNA PRESS> 0.00000 -1035.56666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 894400 1788.80000 -3795.46218 1996.25435 -5791.71653 292.57635 DYNA PROP> 21.11721 -3785.60462 2053.93623 9.85757 1553.35000 DYNA INTERN> 657.49692 941.34711 0.00000 379.68427 324.48689 DYNA EXTERN> -1781.60438 -3757.25071 0.00000 -2555.87664 0.00000 DYNA PRESS> 0.00000 -1035.56666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894400 UPDECI: Nonbond update at step 894420 UPDECI: Nonbond update at step 894440 UPDECI: Nonbond update at step 894460 UPDECI: Nonbond update at step 894480 DYNA> 894500 1789.00000 -3794.63846 2010.12114 -5804.75960 294.60870 DYNA PROP> 21.48530 -3775.67269 2068.86083 18.96577 2347.62016 DYNA INTERN> 671.69975 946.45220 0.00000 380.52105 305.06925 DYNA EXTERN> -1826.85504 -3714.92950 0.00000 -2566.71731 0.00000 DYNA PRESS> 0.00000 -1565.08011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894500 UPDECI: Nonbond update at step 894520 UPDECI: Nonbond update at step 894540 UPDECI: Nonbond update at step 894560 UPDECI: Nonbond update at step 894580 DYNA> 894600 1789.20000 -3797.06272 2067.49193 -5864.55466 303.01712 DYNA PROP> 21.03860 -3776.07273 2124.33385 20.99000 2103.60102 DYNA INTERN> 669.13197 889.83261 0.00000 373.99262 314.60572 DYNA EXTERN> -1826.62421 -3715.36435 0.00000 -2570.12902 0.00000 DYNA PRESS> 0.00000 -1402.40068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 894600 1789.20000 -3797.06272 2067.49193 -5864.55466 303.01712 DYNA PROP> 21.03860 -3776.21514 2124.33385 20.84758 2103.60102 DYNA INTERN> 669.13197 889.83261 0.00000 373.99262 314.60572 DYNA EXTERN> -1826.62421 -3715.36435 0.00000 -2570.12902 0.00000 DYNA PRESS> 0.00000 -1402.40068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894600 UPDECI: Nonbond update at step 894620 UPDECI: Nonbond update at step 894640 UPDECI: Nonbond update at step 894660 UPDECI: Nonbond update at step 894680 DYNA> 894700 1789.40000 -3795.36658 2020.09072 -5815.45730 296.06987 DYNA PROP> 21.36556 -3775.73882 2078.32050 19.62776 1894.21953 DYNA INTERN> 661.62426 976.84823 0.00000 374.07883 299.22627 DYNA EXTERN> -1821.16056 -3740.55305 0.00000 -2565.52128 0.00000 DYNA PRESS> 0.00000 -1262.81302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894700 UPDECI: Nonbond update at step 894720 UPDECI: Nonbond update at step 894740 UPDECI: Nonbond update at step 894760 UPDECI: Nonbond update at step 894780 DYNA> 894800 1789.60000 -3795.23353 2050.76966 -5846.00319 300.56625 DYNA PROP> 21.23338 -3775.28813 2108.90698 19.94540 1927.83994 DYNA INTERN> 676.68744 928.58758 0.00000 386.74476 309.68491 DYNA EXTERN> -1865.15414 -3730.04392 0.00000 -2552.50982 0.00000 DYNA PRESS> 0.00000 -1285.22662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 894800 1789.60000 -3795.23353 2050.76966 -5846.00319 300.56625 DYNA PROP> 21.23338 -3772.37181 2108.90698 22.86173 1927.83994 DYNA INTERN> 676.68744 928.58758 0.00000 386.74476 309.68491 DYNA EXTERN> -1865.15414 -3730.04392 0.00000 -2552.50982 0.00000 DYNA PRESS> 0.00000 -1285.22662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894800 UPDECI: Nonbond update at step 894820 UPDECI: Nonbond update at step 894840 UPDECI: Nonbond update at step 894860 UPDECI: Nonbond update at step 894880 DYNA> 894900 1789.80000 -3795.60533 2040.65070 -5836.25603 299.08319 DYNA PROP> 21.24899 -3775.04955 2098.30877 20.55578 1142.49584 DYNA INTERN> 680.79937 919.57617 0.00000 349.95138 308.47345 DYNA EXTERN> -1822.74265 -3730.97374 0.00000 -2541.34001 0.00000 DYNA PRESS> 0.00000 -761.66389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 894900 UPDECI: Nonbond update at step 894920 UPDECI: Nonbond update at step 894940 UPDECI: Nonbond update at step 894960 UPDECI: Nonbond update at step 894980 DYNA> 895000 1790.00000 -3795.45920 2045.07195 -5840.53115 299.73118 DYNA PROP> 20.98045 -3774.73294 2102.37453 20.72626 1658.76527 DYNA INTERN> 664.29790 951.60515 0.00000 371.13414 311.07121 DYNA EXTERN> -1831.03583 -3757.86683 0.00000 -2549.73690 0.00000 DYNA PRESS> 0.00000 -1105.84351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1790.00000 -3794.81874 2035.50783 -5830.32657 298.32944 AVER PROP> 21.30648 -3775.27303 2094.15668 19.54570 2125.27532 AVER INTERN> 671.65398 935.99760 0.00000 370.74486 301.44769 AVER EXTERN> -1824.23674 -3722.56267 0.00000 -2563.37129 0.00000 AVER PRESS> 0.00000 -1416.85021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1790.00000 1.10982 24.87792 25.48789 3.64617 FLUC PROP> 0.21225 0.47130 24.25317 1.11563 722.42416 FLUC INTERN> 17.94483 20.49673 0.00000 12.89082 12.26088 FLUC EXTERN> 18.17718 22.73847 0.00000 11.53974 0.00000 FLUC PRESS> 0.00000 481.61611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12937546E-04 -1.12937546E-04 E AT STEP 0 : -3775.2165 -3775.2165 CORR. COEFFICIENT : -6.91756605E-02 -6.91756605E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 895000 1790.00000 -3795.45920 2045.07195 -5840.53115 299.73118 DYNA PROP> 20.98045 -3791.12243 2102.37453 4.33677 1658.76527 DYNA INTERN> 664.29790 951.60515 0.00000 371.13414 311.07121 DYNA EXTERN> -1831.03583 -3757.86683 0.00000 -2549.73690 0.00000 DYNA PRESS> 0.00000 -1105.84351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895000 UPDECI: Nonbond update at step 895020 UPDECI: Nonbond update at step 895040 UPDECI: Nonbond update at step 895060 UPDECI: Nonbond update at step 895080 DYNA> 895100 1790.20000 -3791.72152 2003.01104 -5794.73256 293.56662 DYNA PROP> 21.74482 -3774.66810 2063.95229 17.05342 2405.67512 DYNA INTERN> 687.12991 964.29586 0.00000 356.42632 303.82475 DYNA EXTERN> -1829.98710 -3719.54424 0.00000 -2556.87806 0.00000 DYNA PRESS> 0.00000 -1603.78341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895100 UPDECI: Nonbond update at step 895120 UPDECI: Nonbond update at step 895140 UPDECI: Nonbond update at step 895160 UPDECI: Nonbond update at step 895180 DYNA> 895200 1790.40000 -3794.32093 2041.62960 -5835.95052 299.22666 DYNA PROP> 21.09639 -3773.44060 2099.46221 20.88033 4297.50533 DYNA INTERN> 681.32481 962.26826 0.00000 351.57102 299.60266 DYNA EXTERN> -1830.77665 -3750.09603 0.00000 -2549.84459 0.00000 DYNA PRESS> 0.00000 -2865.00355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 895200 1790.40000 -3794.32093 2041.62960 -5835.95052 299.22666 DYNA PROP> 21.09639 -3773.47452 2099.46221 20.84640 4297.50533 DYNA INTERN> 681.32481 962.26826 0.00000 351.57102 299.60266 DYNA EXTERN> -1830.77665 -3750.09603 0.00000 -2549.84459 0.00000 DYNA PRESS> 0.00000 -2865.00355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895200 UPDECI: Nonbond update at step 895220 UPDECI: Nonbond update at step 895240 UPDECI: Nonbond update at step 895260 UPDECI: Nonbond update at step 895280 DYNA> 895300 1790.60000 -3793.10162 2053.84542 -5846.94704 301.01705 DYNA PROP> 21.36330 -3773.09474 2112.99794 20.00688 1861.25062 DYNA INTERN> 675.31928 915.19426 0.00000 379.63039 304.72307 DYNA EXTERN> -1864.29871 -3703.92499 0.00000 -2553.59034 0.00000 DYNA PRESS> 0.00000 -1240.83374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895300 UPDECI: Nonbond update at step 895320 UPDECI: Nonbond update at step 895340 UPDECI: Nonbond update at step 895360 UPDECI: Nonbond update at step 895380 DYNA> 895400 1790.80000 -3794.00227 2043.86254 -5837.86481 299.55393 DYNA PROP> 21.11137 -3773.25473 2102.16833 20.74755 202.53985 DYNA INTERN> 636.74648 942.50142 0.00000 369.23036 310.43659 DYNA EXTERN> -1820.67314 -3734.88818 0.00000 -2541.21834 0.00000 DYNA PRESS> 0.00000 -135.02657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 895400 1790.80000 -3794.00227 2043.86254 -5837.86481 299.55393 DYNA PROP> 21.11137 -3774.65602 2102.16833 19.34625 202.53985 DYNA INTERN> 636.74648 942.50142 0.00000 369.23036 310.43659 DYNA EXTERN> -1820.67314 -3734.88818 0.00000 -2541.21834 0.00000 DYNA PRESS> 0.00000 -135.02657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895400 UPDECI: Nonbond update at step 895420 UPDECI: Nonbond update at step 895440 UPDECI: Nonbond update at step 895460 UPDECI: Nonbond update at step 895480 DYNA> 895500 1791.00000 -3792.37572 2014.20337 -5806.57908 295.20700 DYNA PROP> 21.34955 -3772.50749 2073.18437 19.86822 1354.55883 DYNA INTERN> 668.79076 966.32814 0.00000 372.44202 318.65168 DYNA EXTERN> -1816.91817 -3771.29281 0.00000 -2544.58071 0.00000 DYNA PRESS> 0.00000 -903.03922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895500 UPDECI: Nonbond update at step 895520 UPDECI: Nonbond update at step 895540 UPDECI: Nonbond update at step 895560 UPDECI: Nonbond update at step 895580 DYNA> 895600 1791.20000 -3792.28065 2013.69560 -5805.97625 295.13258 DYNA PROP> 21.37331 -3773.25221 2072.49965 19.02845 2068.38080 DYNA INTERN> 686.47395 928.43267 0.00000 388.40902 325.72916 DYNA EXTERN> -1834.29272 -3740.56452 0.00000 -2560.16381 0.00000 DYNA PRESS> 0.00000 -1378.92054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 895600 1791.20000 -3792.28065 2013.69560 -5805.97625 295.13258 DYNA PROP> 21.37331 -3772.85346 2072.49965 19.42720 2068.38080 DYNA INTERN> 686.47395 928.43267 0.00000 388.40902 325.72916 DYNA EXTERN> -1834.29272 -3740.56452 0.00000 -2560.16381 0.00000 DYNA PRESS> 0.00000 -1378.92054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895600 UPDECI: Nonbond update at step 895620 UPDECI: Nonbond update at step 895640 UPDECI: Nonbond update at step 895660 UPDECI: Nonbond update at step 895680 DYNA> 895700 1791.40000 -3792.78066 2026.29047 -5819.07114 296.97852 DYNA PROP> 20.97445 -3772.42109 2083.79625 20.35957 3039.77386 DYNA INTERN> 657.39319 917.17622 0.00000 369.80965 322.51016 DYNA EXTERN> -1829.67112 -3693.32482 0.00000 -2562.96443 0.00000 DYNA PRESS> 0.00000 -2026.51590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895700 UPDECI: Nonbond update at step 895720 UPDECI: Nonbond update at step 895740 UPDECI: Nonbond update at step 895760 UPDECI: Nonbond update at step 895780 DYNA> 895800 1791.60000 -3790.46571 1988.66932 -5779.13503 291.46466 DYNA PROP> 21.44126 -3773.12323 2048.34267 17.34247 1906.58146 DYNA INTERN> 694.90658 950.07404 0.00000 369.93422 306.54960 DYNA EXTERN> -1833.86141 -3709.63512 0.00000 -2557.10293 0.00000 DYNA PRESS> 0.00000 -1271.05431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 895800 1791.60000 -3790.46571 1988.66932 -5779.13503 291.46466 DYNA PROP> 21.44126 -3763.29896 2048.34267 27.16674 1906.58146 DYNA INTERN> 694.90658 950.07404 0.00000 369.93422 306.54960 DYNA EXTERN> -1833.86141 -3709.63512 0.00000 -2557.10293 0.00000 DYNA PRESS> 0.00000 -1271.05431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895800 UPDECI: Nonbond update at step 895820 UPDECI: Nonbond update at step 895840 UPDECI: Nonbond update at step 895860 UPDECI: Nonbond update at step 895880 DYNA> 895900 1791.80000 -3791.83725 2045.83641 -5837.67366 299.84323 DYNA PROP> 20.94570 -3772.43626 2102.89345 19.40099 2393.13668 DYNA INTERN> 673.83180 934.95618 0.00000 372.02717 294.09780 DYNA EXTERN> -1843.67321 -3730.88445 0.00000 -2538.02894 0.00000 DYNA PRESS> 0.00000 -1595.42445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 895900 UPDECI: Nonbond update at step 895920 UPDECI: Nonbond update at step 895940 UPDECI: Nonbond update at step 895960 UPDECI: Nonbond update at step 895980 DYNA> 896000 1792.00000 -3791.17413 1991.56716 -5782.74129 291.88938 DYNA PROP> 20.90478 -3771.23153 2048.86981 19.94259 2666.54943 DYNA INTERN> 658.23543 945.65263 0.00000 392.99337 329.51074 DYNA EXTERN> -1843.53683 -3720.20933 0.00000 -2545.38731 0.00000 DYNA PRESS> 0.00000 -1777.69962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1792.00000 -3792.48583 2033.24294 -5825.72877 297.99749 AVER PROP> 21.20803 -3773.00062 2091.69047 19.48522 2106.68292 AVER INTERN> 667.06099 939.15808 0.00000 368.90739 305.53975 AVER EXTERN> -1830.96269 -3724.89578 0.00000 -2550.53651 0.00000 AVER PRESS> 0.00000 -1404.45528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1792.00000 1.49460 24.22478 24.94332 3.55045 FLUC PROP> 0.26126 0.82157 23.52256 1.27868 704.41132 FLUC INTERN> 18.94637 20.85831 0.00000 12.87680 11.31482 FLUC EXTERN> 18.53998 19.93215 0.00000 8.11195 0.00000 FLUC PRESS> 0.00000 469.60755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.39194337E-03 2.39194337E-03 E AT STEP 0 : -3774.1978 -3774.1978 CORR. COEFFICIENT : 0.84045533 0.84045533 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 896000 1792.00000 -3791.17413 1991.56716 -5782.74129 291.88938 DYNA PROP> 20.90478 -3774.43961 2048.86981 16.73451 2666.54943 DYNA INTERN> 658.23543 945.65263 0.00000 392.99337 329.51074 DYNA EXTERN> -1843.53683 -3720.20933 0.00000 -2545.38731 0.00000 DYNA PRESS> 0.00000 -1777.69962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896000 UPDECI: Nonbond update at step 896020 UPDECI: Nonbond update at step 896040 UPDECI: Nonbond update at step 896060 UPDECI: Nonbond update at step 896080 DYNA> 896100 1792.20000 -3792.09701 2055.12404 -5847.22105 301.20444 DYNA PROP> 20.92182 -3771.94263 2112.35823 20.15438 3750.98285 DYNA INTERN> 670.73535 917.61507 0.00000 389.81619 298.70693 DYNA EXTERN> -1846.64037 -3716.77386 0.00000 -2560.68038 0.00000 DYNA PRESS> 0.00000 -2500.65523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896100 UPDECI: Nonbond update at step 896120 UPDECI: Nonbond update at step 896140 UPDECI: Nonbond update at step 896160 UPDECI: Nonbond update at step 896180 DYNA> 896200 1792.40000 -3791.51420 2036.60843 -5828.12263 298.49075 DYNA PROP> 21.13117 -3771.67571 2094.41943 19.83849 255.35517 DYNA INTERN> 644.44049 928.15399 0.00000 392.14000 307.55845 DYNA EXTERN> -1833.61248 -3722.91400 0.00000 -2543.88908 0.00000 DYNA PRESS> 0.00000 -170.23678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 896200 1792.40000 -3791.51420 2036.60843 -5828.12263 298.49075 DYNA PROP> 21.13117 -3768.50219 2094.41943 23.01201 255.35517 DYNA INTERN> 644.44049 928.15399 0.00000 392.14000 307.55845 DYNA EXTERN> -1833.61248 -3722.91400 0.00000 -2543.88908 0.00000 DYNA PRESS> 0.00000 -170.23678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896200 UPDECI: Nonbond update at step 896220 UPDECI: Nonbond update at step 896240 UPDECI: Nonbond update at step 896260 UPDECI: Nonbond update at step 896280 DYNA> 896300 1792.60000 -3789.63589 2015.77694 -5805.41283 295.43763 DYNA PROP> 21.40064 -3770.88462 2074.97145 18.75127 2063.81428 DYNA INTERN> 671.62091 952.43415 0.00000 390.25331 305.78718 DYNA EXTERN> -1850.12322 -3747.08730 0.00000 -2528.29785 0.00000 DYNA PRESS> 0.00000 -1375.87618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896300 UPDECI: Nonbond update at step 896320 UPDECI: Nonbond update at step 896340 UPDECI: Nonbond update at step 896360 UPDECI: Nonbond update at step 896380 DYNA> 896400 1792.80000 -3791.71823 2071.57648 -5863.29471 303.61576 DYNA PROP> 21.05063 -3770.76697 2129.03186 20.95127 919.87704 DYNA INTERN> 650.63481 941.82056 0.00000 365.09568 300.58950 DYNA EXTERN> -1844.19718 -3746.27550 0.00000 -2530.96257 0.00000 DYNA PRESS> 0.00000 -613.25136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 896400 1792.80000 -3791.71823 2071.57648 -5863.29471 303.61576 DYNA PROP> 21.05063 -3776.79071 2129.03186 14.92752 919.87704 DYNA INTERN> 650.63481 941.82056 0.00000 365.09568 300.58950 DYNA EXTERN> -1844.19718 -3746.27550 0.00000 -2530.96257 0.00000 DYNA PRESS> 0.00000 -613.25136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896400 UPDECI: Nonbond update at step 896420 UPDECI: Nonbond update at step 896440 UPDECI: Nonbond update at step 896460 UPDECI: Nonbond update at step 896480 DYNA> 896500 1793.00000 -3790.37705 2001.14934 -5791.52639 293.29377 DYNA PROP> 21.20005 -3771.12875 2059.70664 19.24830 2625.93648 DYNA INTERN> 676.43222 970.87060 0.00000 360.77187 316.09098 DYNA EXTERN> -1848.70698 -3734.99144 0.00000 -2531.99364 0.00000 DYNA PRESS> 0.00000 -1750.62432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896500 UPDECI: Nonbond update at step 896520 UPDECI: Nonbond update at step 896540 UPDECI: Nonbond update at step 896560 UPDECI: Nonbond update at step 896580 DYNA> 896600 1793.20000 -3789.71263 2032.63254 -5822.34518 297.90803 DYNA PROP> 21.17833 -3770.71142 2091.14646 19.00121 2405.01265 DYNA INTERN> 658.82747 954.33906 0.00000 397.90916 288.30148 DYNA EXTERN> -1865.77641 -3737.72276 0.00000 -2518.22317 0.00000 DYNA PRESS> 0.00000 -1603.34177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 896600 1793.20000 -3789.71263 2032.63254 -5822.34518 297.90803 DYNA PROP> 21.17833 -3774.99153 2091.14646 14.72110 2405.01265 DYNA INTERN> 658.82747 954.33906 0.00000 397.90916 288.30148 DYNA EXTERN> -1865.77641 -3737.72276 0.00000 -2518.22317 0.00000 DYNA PRESS> 0.00000 -1603.34177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896600 UPDECI: Nonbond update at step 896620 UPDECI: Nonbond update at step 896640 UPDECI: Nonbond update at step 896660 UPDECI: Nonbond update at step 896680 DYNA> 896700 1793.40000 -3790.35884 2022.32752 -5812.68637 296.39770 DYNA PROP> 21.28121 -3770.47620 2080.29916 19.88264 2169.46282 DYNA INTERN> 671.51161 956.09983 0.00000 377.54488 331.56552 DYNA EXTERN> -1873.14003 -3765.32910 0.00000 -2510.93908 0.00000 DYNA PRESS> 0.00000 -1446.30855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896700 UPDECI: Nonbond update at step 896720 UPDECI: Nonbond update at step 896740 UPDECI: Nonbond update at step 896760 UPDECI: Nonbond update at step 896780 DYNA> 896800 1793.60000 -3788.04406 2046.90671 -5834.95077 300.00009 DYNA PROP> 21.52162 -3769.96420 2106.22507 18.07986 1105.31650 DYNA INTERN> 673.72670 917.89360 0.00000 395.03568 299.09835 DYNA EXTERN> -1857.01544 -3743.88093 0.00000 -2519.80872 0.00000 DYNA PRESS> 0.00000 -736.87767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 896800 1793.60000 -3788.04406 2046.90671 -5834.95077 300.00009 DYNA PROP> 21.52162 -3772.43001 2106.22507 15.61405 1105.31650 DYNA INTERN> 673.72670 917.89360 0.00000 395.03568 299.09835 DYNA EXTERN> -1857.01544 -3743.88093 0.00000 -2519.80872 0.00000 DYNA PRESS> 0.00000 -736.87767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896800 UPDECI: Nonbond update at step 896820 UPDECI: Nonbond update at step 896840 UPDECI: Nonbond update at step 896860 UPDECI: Nonbond update at step 896880 DYNA> 896900 1793.80000 -3791.47609 2057.48213 -5848.95821 301.55005 DYNA PROP> 20.96908 -3769.93500 2113.94455 21.54109 3103.12951 DYNA INTERN> 661.69611 923.85291 0.00000 391.16558 290.13327 DYNA EXTERN> -1836.28065 -3745.06933 0.00000 -2534.45610 0.00000 DYNA PRESS> 0.00000 -2068.75301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 896900 UPDECI: Nonbond update at step 896920 UPDECI: Nonbond update at step 896940 UPDECI: Nonbond update at step 896960 UPDECI: Nonbond update at step 896980 DYNA> 897000 1794.00000 -3790.15963 2026.58860 -5816.74823 297.02221 DYNA PROP> 21.17906 -3770.61209 2084.76774 19.54753 1360.59443 DYNA INTERN> 662.93735 931.25679 0.00000 360.06497 312.91155 DYNA EXTERN> -1812.30085 -3730.20270 0.00000 -2541.41533 0.00000 DYNA PRESS> 0.00000 -907.06295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1794.00000 -3790.27670 2040.68630 -5830.96300 299.08841 AVER PROP> 21.21472 -3770.86857 2098.90656 19.40813 2090.61024 AVER INTERN> 666.63844 940.01735 0.00000 379.61393 303.68671 AVER EXTERN> -1853.57355 -3734.35907 0.00000 -2532.98681 0.00000 AVER PRESS> 0.00000 -1393.74016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1794.00000 1.20580 24.42298 24.99942 3.57950 FLUC PROP> 0.21834 0.61597 23.84287 1.14160 768.82177 FLUC INTERN> 17.92441 21.36012 0.00000 14.74562 12.55197 FLUC EXTERN> 19.78817 19.10523 0.00000 12.95179 0.00000 FLUC PRESS> 0.00000 512.54784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68402763E-03 1.68402763E-03 E AT STEP 0 : -3771.7114 -3771.7114 CORR. COEFFICIENT : 0.78922066 0.78922066 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 897000 1794.00000 -3790.15963 2026.58860 -5816.74823 297.02221 DYNA PROP> 21.17906 -3767.12265 2084.76774 23.03698 1360.59443 DYNA INTERN> 662.93735 931.25679 0.00000 360.06497 312.91155 DYNA EXTERN> -1812.30085 -3730.20270 0.00000 -2541.41533 0.00000 DYNA PRESS> 0.00000 -907.06295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897000 UPDECI: Nonbond update at step 897020 UPDECI: Nonbond update at step 897040 UPDECI: Nonbond update at step 897060 UPDECI: Nonbond update at step 897080 DYNA> 897100 1794.20000 -3787.48914 1986.96093 -5774.45007 291.21428 DYNA PROP> 21.67099 -3770.38823 2047.52755 17.10091 2288.19941 DYNA INTERN> 725.30362 945.96999 0.00000 390.65478 293.44235 DYNA EXTERN> -1862.35292 -3726.00469 0.00000 -2541.46320 0.00000 DYNA PRESS> 0.00000 -1525.46627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897100 UPDECI: Nonbond update at step 897120 UPDECI: Nonbond update at step 897140 UPDECI: Nonbond update at step 897160 UPDECI: Nonbond update at step 897180 DYNA> 897200 1794.40000 -3788.64484 2008.62463 -5797.26947 294.38937 DYNA PROP> 21.28152 -3769.70091 2067.24907 18.94393 1082.22858 DYNA INTERN> 663.13640 954.49426 0.00000 375.54634 310.41416 DYNA EXTERN> -1843.99469 -3722.62734 0.00000 -2534.23860 0.00000 DYNA PRESS> 0.00000 -721.48572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 897200 1794.40000 -3788.64484 2008.62463 -5797.26947 294.38937 DYNA PROP> 21.28152 -3763.88885 2067.24907 24.75598 1082.22858 DYNA INTERN> 663.13640 954.49426 0.00000 375.54634 310.41416 DYNA EXTERN> -1843.99469 -3722.62734 0.00000 -2534.23860 0.00000 DYNA PRESS> 0.00000 -721.48572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897200 UPDECI: Nonbond update at step 897220 UPDECI: Nonbond update at step 897240 UPDECI: Nonbond update at step 897260 UPDECI: Nonbond update at step 897280 DYNA> 897300 1794.60000 -3787.04860 2021.43628 -5808.48488 296.26708 DYNA PROP> 21.68415 -3770.05739 2081.55001 16.99121 2660.78478 DYNA INTERN> 695.39733 940.17832 0.00000 384.07965 298.83426 DYNA EXTERN> -1842.54792 -3763.87951 0.00000 -2520.54700 0.00000 DYNA PRESS> 0.00000 -1773.85652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897300 UPDECI: Nonbond update at step 897320 UPDECI: Nonbond update at step 897340 UPDECI: Nonbond update at step 897360 UPDECI: Nonbond update at step 897380 DYNA> 897400 1794.80000 -3788.98492 2055.35755 -5844.34247 301.23867 DYNA PROP> 21.23235 -3769.83369 2113.65546 19.15123 1114.60927 DYNA INTERN> 647.45888 910.76029 0.00000 378.36119 314.50531 DYNA EXTERN> -1858.96694 -3707.65713 0.00000 -2528.80406 0.00000 DYNA PRESS> 0.00000 -743.07285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 897400 1794.80000 -3788.98492 2055.35755 -5844.34247 301.23867 DYNA PROP> 21.23235 -3770.67739 2113.65546 18.30753 1114.60927 DYNA INTERN> 647.45888 910.76029 0.00000 378.36119 314.50531 DYNA EXTERN> -1858.96694 -3707.65713 0.00000 -2528.80406 0.00000 DYNA PRESS> 0.00000 -743.07285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897400 UPDECI: Nonbond update at step 897420 UPDECI: Nonbond update at step 897440 UPDECI: Nonbond update at step 897460 UPDECI: Nonbond update at step 897480 DYNA> 897500 1795.00000 -3789.60178 2074.55704 -5864.15881 304.05260 DYNA PROP> 21.10267 -3769.96816 2132.50191 19.63362 2454.77676 DYNA INTERN> 657.16207 939.76091 0.00000 360.22953 301.54815 DYNA EXTERN> -1879.36711 -3705.89283 0.00000 -2537.59955 0.00000 DYNA PRESS> 0.00000 -1636.51784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897500 UPDECI: Nonbond update at step 897520 UPDECI: Nonbond update at step 897540 UPDECI: Nonbond update at step 897560 UPDECI: Nonbond update at step 897580 DYNA> 897600 1795.20000 -3789.67702 2024.59143 -5814.26846 296.72950 DYNA PROP> 21.25266 -3770.63899 2082.92025 19.03803 2048.24966 DYNA INTERN> 679.89884 923.99346 0.00000 377.47858 297.98422 DYNA EXTERN> -1830.34888 -3724.81045 0.00000 -2538.46423 0.00000 DYNA PRESS> 0.00000 -1365.49978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 897600 1795.20000 -3789.67702 2024.59143 -5814.26846 296.72950 DYNA PROP> 21.25266 -3770.35085 2082.92025 19.32618 2048.24966 DYNA INTERN> 679.89884 923.99346 0.00000 377.47858 297.98422 DYNA EXTERN> -1830.34888 -3724.81045 0.00000 -2538.46423 0.00000 DYNA PRESS> 0.00000 -1365.49978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897600 UPDECI: Nonbond update at step 897620 UPDECI: Nonbond update at step 897640 UPDECI: Nonbond update at step 897660 UPDECI: Nonbond update at step 897680 DYNA> 897700 1795.40000 -3792.35303 2086.86808 -5879.22111 305.85694 DYNA PROP> 20.77031 -3771.07207 2143.06070 21.28096 1683.01118 DYNA INTERN> 640.10443 903.77473 0.00000 372.96132 319.37474 DYNA EXTERN> -1849.18912 -3729.37464 0.00000 -2536.87256 0.00000 DYNA PRESS> 0.00000 -1122.00745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897700 UPDECI: Nonbond update at step 897720 UPDECI: Nonbond update at step 897740 UPDECI: Nonbond update at step 897760 UPDECI: Nonbond update at step 897780 DYNA> 897800 1795.60000 -3790.47864 1994.46272 -5784.94135 292.31376 DYNA PROP> 21.47625 -3772.03847 2053.60571 18.44017 2078.62673 DYNA INTERN> 681.79311 954.44020 0.00000 373.57906 303.46953 DYNA EXTERN> -1829.44176 -3734.22608 0.00000 -2534.55542 0.00000 DYNA PRESS> 0.00000 -1385.75115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 897800 1795.60000 -3790.47864 1994.46272 -5784.94135 292.31376 DYNA PROP> 21.47625 -3772.07403 2053.60571 18.40460 2078.62673 DYNA INTERN> 681.79311 954.44020 0.00000 373.57906 303.46953 DYNA EXTERN> -1829.44176 -3734.22608 0.00000 -2534.55542 0.00000 DYNA PRESS> 0.00000 -1385.75115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897800 UPDECI: Nonbond update at step 897820 UPDECI: Nonbond update at step 897840 UPDECI: Nonbond update at step 897860 UPDECI: Nonbond update at step 897880 DYNA> 897900 1795.80000 -3790.51531 2024.84282 -5815.35813 296.76635 DYNA PROP> 21.33172 -3771.61457 2083.64903 18.90074 2088.04255 DYNA INTERN> 697.21591 931.09438 0.00000 358.93497 299.63836 DYNA EXTERN> -1828.16513 -3741.50674 0.00000 -2532.56988 0.00000 DYNA PRESS> 0.00000 -1392.02837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 897900 UPDECI: Nonbond update at step 897920 UPDECI: Nonbond update at step 897940 UPDECI: Nonbond update at step 897960 UPDECI: Nonbond update at step 897980 DYNA> 898000 1796.00000 -3789.58928 2015.63375 -5805.22302 295.41664 DYNA PROP> 21.34514 -3771.11539 2075.06982 18.47389 4259.80007 DYNA INTERN> 675.59721 961.05664 0.00000 372.11051 320.19132 DYNA EXTERN> -1878.35995 -3713.50072 0.00000 -2542.31804 0.00000 DYNA PRESS> 0.00000 -2839.86671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1796.00000 -3789.90118 2035.48892 -5825.39010 298.32667 AVER PROP> 21.22300 -3770.50107 2093.69472 19.40011 2113.42955 AVER INTERN> 672.88139 933.10557 0.00000 365.90048 305.30687 AVER EXTERN> -1840.58853 -3728.20581 0.00000 -2533.79007 0.00000 AVER PRESS> 0.00000 -1408.95303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1796.00000 1.39224 26.16544 26.88369 3.83488 FLUC PROP> 0.24140 0.72431 25.46283 1.31199 796.12313 FLUC INTERN> 17.95617 20.66513 0.00000 13.24708 12.24425 FLUC EXTERN> 16.86980 18.26177 0.00000 7.31719 0.00000 FLUC PRESS> 0.00000 530.74876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.72956760E-03 -1.72956760E-03 E AT STEP 0 : -3769.6354 -3769.6354 CORR. COEFFICIENT : -0.68932377 -0.68932377 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 898000 1796.00000 -3789.58928 2015.63375 -5805.22302 295.41664 DYNA PROP> 21.34514 -3769.78579 2075.06982 19.80349 4259.80007 DYNA INTERN> 675.59721 961.05664 0.00000 372.11051 320.19132 DYNA EXTERN> -1878.35995 -3713.50072 0.00000 -2542.31804 0.00000 DYNA PRESS> 0.00000 -2839.86671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898000 UPDECI: Nonbond update at step 898020 UPDECI: Nonbond update at step 898040 UPDECI: Nonbond update at step 898060 UPDECI: Nonbond update at step 898080 DYNA> 898100 1796.20000 -3789.06979 2028.23833 -5817.30812 297.26400 DYNA PROP> 21.46932 -3771.01946 2087.16525 18.05033 2327.19397 DYNA INTERN> 681.66636 951.99495 0.00000 368.50195 272.34991 DYNA EXTERN> -1868.02532 -3677.31657 0.00000 -2546.47940 0.00000 DYNA PRESS> 0.00000 -1551.46265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898100 UPDECI: Nonbond update at step 898120 UPDECI: Nonbond update at step 898140 UPDECI: Nonbond update at step 898160 UPDECI: Nonbond update at step 898180 DYNA> 898200 1796.40000 -3789.97934 2040.42962 -5830.40896 299.05079 DYNA PROP> 21.29401 -3770.42688 2098.45450 19.55246 1034.93602 DYNA INTERN> 670.41789 910.90846 0.00000 361.37406 303.65864 DYNA EXTERN> -1821.99573 -3716.39556 0.00000 -2538.37673 0.00000 DYNA PRESS> 0.00000 -689.95735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 898200 1796.40000 -3789.97934 2040.42962 -5830.40896 299.05079 DYNA PROP> 21.29401 -3764.86494 2098.45450 25.11439 1034.93602 DYNA INTERN> 670.41789 910.90846 0.00000 361.37406 303.65864 DYNA EXTERN> -1821.99573 -3716.39556 0.00000 -2538.37673 0.00000 DYNA PRESS> 0.00000 -689.95735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898200 UPDECI: Nonbond update at step 898220 UPDECI: Nonbond update at step 898240 UPDECI: Nonbond update at step 898260 UPDECI: Nonbond update at step 898280 DYNA> 898300 1796.60000 -3792.12109 2052.81442 -5844.93551 300.86594 DYNA PROP> 21.06887 -3770.17674 2109.65169 21.94434 2174.92195 DYNA INTERN> 662.08036 951.12006 0.00000 357.72090 314.22995 DYNA EXTERN> -1861.37922 -3725.49294 0.00000 -2543.21463 0.00000 DYNA PRESS> 0.00000 -1449.94796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898300 UPDECI: Nonbond update at step 898320 UPDECI: Nonbond update at step 898340 UPDECI: Nonbond update at step 898360 UPDECI: Nonbond update at step 898380 DYNA> 898400 1796.80000 -3791.88750 2037.45797 -5829.34547 298.61526 DYNA PROP> 21.26253 -3771.20126 2095.31943 20.68624 2406.34293 DYNA INTERN> 655.54099 950.90382 0.00000 369.63197 297.08576 DYNA EXTERN> -1826.28064 -3733.28749 0.00000 -2542.93988 0.00000 DYNA PRESS> 0.00000 -1604.22862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 898400 1796.80000 -3791.88750 2037.45797 -5829.34547 298.61526 DYNA PROP> 21.26253 -3773.19632 2095.31943 18.69118 2406.34293 DYNA INTERN> 655.54099 950.90382 0.00000 369.63197 297.08576 DYNA EXTERN> -1826.28064 -3733.28749 0.00000 -2542.93988 0.00000 DYNA PRESS> 0.00000 -1604.22862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898400 UPDECI: Nonbond update at step 898420 UPDECI: Nonbond update at step 898440 UPDECI: Nonbond update at step 898460 UPDECI: Nonbond update at step 898480 DYNA> 898500 1797.00000 -3790.53928 2039.28451 -5829.82379 298.88296 DYNA PROP> 21.19111 -3770.66227 2097.53252 19.87701 1649.88671 DYNA INTERN> 674.51849 927.72387 0.00000 366.57013 295.25313 DYNA EXTERN> -1858.57810 -3700.62309 0.00000 -2534.68823 0.00000 DYNA PRESS> 0.00000 -1099.92448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898500 UPDECI: Nonbond update at step 898520 UPDECI: Nonbond update at step 898540 UPDECI: Nonbond update at step 898560 UPDECI: Nonbond update at step 898580 DYNA> 898600 1797.20000 -3787.29920 2014.75074 -5802.04994 295.28723 DYNA PROP> 21.59365 -3769.22624 2074.34017 18.07296 2070.01170 DYNA INTERN> 674.74784 957.32560 0.00000 359.16733 302.75489 DYNA EXTERN> -1856.89161 -3705.01311 0.00000 -2534.14086 0.00000 DYNA PRESS> 0.00000 -1380.00780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 898600 1797.20000 -3787.29920 2014.75074 -5802.04994 295.28723 DYNA PROP> 21.59365 -3766.32308 2074.34017 20.97612 2070.01170 DYNA INTERN> 674.74784 957.32560 0.00000 359.16733 302.75489 DYNA EXTERN> -1856.89161 -3705.01311 0.00000 -2534.14086 0.00000 DYNA PRESS> 0.00000 -1380.00780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898600 UPDECI: Nonbond update at step 898620 UPDECI: Nonbond update at step 898640 UPDECI: Nonbond update at step 898660 UPDECI: Nonbond update at step 898680 DYNA> 898700 1797.40000 -3787.52554 2015.29894 -5802.82448 295.36757 DYNA PROP> 21.50787 -3769.03553 2074.79501 18.49001 1961.17433 DYNA INTERN> 677.00927 965.69125 0.00000 375.53064 304.52611 DYNA EXTERN> -1868.49338 -3734.58871 0.00000 -2522.49966 0.00000 DYNA PRESS> 0.00000 -1307.44956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898700 UPDECI: Nonbond update at step 898720 UPDECI: Nonbond update at step 898740 UPDECI: Nonbond update at step 898760 UPDECI: Nonbond update at step 898780 DYNA> 898800 1797.60000 -3787.58894 2039.85256 -5827.44150 298.96622 DYNA PROP> 21.58206 -3768.63178 2099.12357 18.95716 1434.72827 DYNA INTERN> 689.53372 910.18837 0.00000 371.76190 315.52472 DYNA EXTERN> -1871.58145 -3732.19680 0.00000 -2510.67195 0.00000 DYNA PRESS> 0.00000 -956.48551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 898800 1797.60000 -3787.58894 2039.85256 -5827.44150 298.96622 DYNA PROP> 21.58206 -3761.55630 2099.12357 26.03263 1434.72827 DYNA INTERN> 689.53372 910.18837 0.00000 371.76190 315.52472 DYNA EXTERN> -1871.58145 -3732.19680 0.00000 -2510.67195 0.00000 DYNA PRESS> 0.00000 -956.48551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898800 UPDECI: Nonbond update at step 898820 UPDECI: Nonbond update at step 898840 UPDECI: Nonbond update at step 898860 UPDECI: Nonbond update at step 898880 DYNA> 898900 1797.80000 -3789.00910 2044.77020 -5833.77930 299.68696 DYNA PROP> 21.27117 -3769.45163 2103.16910 19.55747 3136.64902 DYNA INTERN> 687.34539 897.13860 0.00000 384.93686 290.42442 DYNA EXTERN> -1841.69428 -3726.81655 0.00000 -2525.11374 0.00000 DYNA PRESS> 0.00000 -2091.09935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 898900 UPDECI: Nonbond update at step 898920 UPDECI: Nonbond update at step 898940 UPDECI: Nonbond update at step 898960 UPDECI: Nonbond update at step 898980 DYNA> 899000 1798.00000 -3790.32744 2024.03631 -5814.36375 296.64814 DYNA PROP> 20.89498 -3769.57201 2080.43504 20.75542 2077.95867 DYNA INTERN> 665.35405 948.94811 0.00000 366.51626 324.08025 DYNA EXTERN> -1866.95300 -3702.62744 0.00000 -2549.68197 0.00000 DYNA PRESS> 0.00000 -1385.30578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1798.00000 -3789.49050 2037.78985 -5827.28035 298.66390 AVER PROP> 21.28829 -3769.99687 2096.27274 19.49363 2075.75943 AVER INTERN> 669.62716 943.11162 0.00000 362.46506 303.21647 AVER EXTERN> -1852.00521 -3719.06097 0.00000 -2534.63447 0.00000 AVER PRESS> 0.00000 -1383.83962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1798.00000 1.43430 24.20858 24.95014 3.54807 FLUC PROP> 0.24061 0.87113 23.51197 1.24549 735.69102 FLUC INTERN> 18.42263 20.99624 0.00000 12.49534 12.48315 FLUC EXTERN> 18.89893 17.53471 0.00000 10.24033 0.00000 FLUC PRESS> 0.00000 490.46068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.38021592E-03 2.38021592E-03 E AT STEP 0 : -3771.1882 -3771.1882 CORR. COEFFICIENT : 0.78875885 0.78875885 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 899000 1798.00000 -3790.32744 2024.03631 -5814.36375 296.64814 DYNA PROP> 20.89498 -3777.30311 2080.43504 13.02432 2077.95867 DYNA INTERN> 665.35405 948.94811 0.00000 366.51626 324.08025 DYNA EXTERN> -1866.95300 -3702.62744 0.00000 -2549.68197 0.00000 DYNA PRESS> 0.00000 -1385.30578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899000 UPDECI: Nonbond update at step 899020 UPDECI: Nonbond update at step 899040 UPDECI: Nonbond update at step 899060 UPDECI: Nonbond update at step 899080 DYNA> 899100 1798.20000 -3788.44042 2040.84895 -5829.28937 299.11225 DYNA PROP> 21.39021 -3770.17511 2099.59008 18.26531 2631.73134 DYNA INTERN> 680.53291 949.06079 0.00000 379.40038 300.06875 DYNA EXTERN> -1876.70381 -3699.37747 0.00000 -2562.27092 0.00000 DYNA PRESS> 0.00000 -1754.48756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899100 UPDECI: Nonbond update at step 899120 UPDECI: Nonbond update at step 899140 UPDECI: Nonbond update at step 899160 UPDECI: Nonbond update at step 899180 DYNA> 899200 1798.40000 -3788.98745 2068.93292 -5857.92038 303.22831 DYNA PROP> 21.00900 -3767.86805 2125.33363 21.11940 967.58899 DYNA INTERN> 636.07164 950.72262 0.00000 368.71487 317.31910 DYNA EXTERN> -1847.33139 -3757.54439 0.00000 -2525.87284 0.00000 DYNA PRESS> 0.00000 -645.05933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 899200 1798.40000 -3788.98745 2068.93292 -5857.92038 303.22831 DYNA PROP> 21.00900 -3769.49743 2125.33363 19.49003 967.58899 DYNA INTERN> 636.07164 950.72262 0.00000 368.71487 317.31910 DYNA EXTERN> -1847.33139 -3757.54439 0.00000 -2525.87284 0.00000 DYNA PRESS> 0.00000 -645.05933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899200 UPDECI: Nonbond update at step 899220 UPDECI: Nonbond update at step 899240 UPDECI: Nonbond update at step 899260 UPDECI: Nonbond update at step 899280 DYNA> 899300 1798.60000 -3787.98574 2025.41672 -5813.40246 296.85046 DYNA PROP> 21.15406 -3768.82025 2083.38383 19.16549 1977.05434 DYNA INTERN> 658.40770 974.53307 0.00000 362.22598 280.27623 DYNA EXTERN> -1864.51807 -3683.80390 0.00000 -2540.52348 0.00000 DYNA PRESS> 0.00000 -1318.03623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899300 UPDECI: Nonbond update at step 899320 UPDECI: Nonbond update at step 899340 UPDECI: Nonbond update at step 899360 UPDECI: Nonbond update at step 899380 DYNA> 899400 1798.80000 -3788.02643 2077.60390 -5865.63033 304.49915 DYNA PROP> 21.04027 -3768.69222 2135.26031 19.33420 1909.66063 DYNA INTERN> 665.85369 959.16769 0.00000 338.03425 297.26300 DYNA EXTERN> -1826.54130 -3773.12648 0.00000 -2526.28116 0.00000 DYNA PRESS> 0.00000 -1273.10709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 899400 1798.80000 -3788.02643 2077.60390 -5865.63033 304.49915 DYNA PROP> 21.04027 -3771.87847 2135.26031 16.14796 1909.66063 DYNA INTERN> 665.85369 959.16769 0.00000 338.03425 297.26300 DYNA EXTERN> -1826.54130 -3773.12648 0.00000 -2526.28116 0.00000 DYNA PRESS> 0.00000 -1273.10709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899400 UPDECI: Nonbond update at step 899420 UPDECI: Nonbond update at step 899440 UPDECI: Nonbond update at step 899460 UPDECI: Nonbond update at step 899480 DYNA> 899500 1799.00000 -3789.36447 2069.30953 -5858.67399 303.28351 DYNA PROP> 20.99420 -3768.95379 2126.38978 20.41068 1692.96580 DYNA INTERN> 662.09093 898.80573 0.00000 373.49125 313.04347 DYNA EXTERN> -1859.94956 -3713.46019 0.00000 -2532.69563 0.00000 DYNA PRESS> 0.00000 -1128.64387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899500 UPDECI: Nonbond update at step 899520 UPDECI: Nonbond update at step 899540 UPDECI: Nonbond update at step 899560 UPDECI: Nonbond update at step 899580 DYNA> 899600 1799.20000 -3787.54581 2063.86948 -5851.41529 302.48620 DYNA PROP> 21.34312 -3768.83402 2122.18229 18.71179 2347.68142 DYNA INTERN> 692.06681 934.19754 0.00000 346.71899 294.89542 DYNA EXTERN> -1861.40483 -3728.90039 0.00000 -2528.98882 0.00000 DYNA PRESS> 0.00000 -1565.12095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 899600 1799.20000 -3787.54581 2063.86948 -5851.41529 302.48620 DYNA PROP> 21.34312 -3764.12575 2122.18229 23.42006 2347.68142 DYNA INTERN> 692.06681 934.19754 0.00000 346.71899 294.89542 DYNA EXTERN> -1861.40483 -3728.90039 0.00000 -2528.98882 0.00000 DYNA PRESS> 0.00000 -1565.12095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899600 UPDECI: Nonbond update at step 899620 UPDECI: Nonbond update at step 899640 UPDECI: Nonbond update at step 899660 UPDECI: Nonbond update at step 899680 DYNA> 899700 1799.40000 -3785.40490 2002.22265 -5787.62755 293.45108 DYNA PROP> 21.27369 -3767.78894 2061.70604 17.61596 561.46579 DYNA INTERN> 655.75281 959.30159 0.00000 364.73070 325.36563 DYNA EXTERN> -1831.78132 -3745.58462 0.00000 -2515.41235 0.00000 DYNA PRESS> 0.00000 -374.31053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899700 UPDECI: Nonbond update at step 899720 UPDECI: Nonbond update at step 899740 UPDECI: Nonbond update at step 899760 UPDECI: Nonbond update at step 899780 DYNA> 899800 1799.60000 -3788.89907 2031.28574 -5820.18480 297.71064 DYNA PROP> 20.94856 -3767.84721 2087.96172 21.05185 1614.99872 DYNA INTERN> 657.84830 925.24029 0.00000 379.82467 306.83512 DYNA EXTERN> -1826.79619 -3740.85370 0.00000 -2522.28329 0.00000 DYNA PRESS> 0.00000 -1076.66581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 899800 1799.60000 -3788.89907 2031.28574 -5820.18480 297.71064 DYNA PROP> 20.94856 -3773.57260 2087.96172 15.32647 1614.99872 DYNA INTERN> 657.84830 925.24029 0.00000 379.82467 306.83512 DYNA EXTERN> -1826.79619 -3740.85370 0.00000 -2522.28329 0.00000 DYNA PRESS> 0.00000 -1076.66581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899800 UPDECI: Nonbond update at step 899820 UPDECI: Nonbond update at step 899840 UPDECI: Nonbond update at step 899860 UPDECI: Nonbond update at step 899880 DYNA> 899900 1799.80000 -3788.13551 2060.37746 -5848.51297 301.97440 DYNA PROP> 21.32310 -3769.00169 2118.59043 19.13382 1171.63166 DYNA INTERN> 662.27244 907.36379 0.00000 376.08436 325.60348 DYNA EXTERN> -1863.28569 -3716.03573 0.00000 -2540.51563 0.00000 DYNA PRESS> 0.00000 -781.08778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 899900 UPDECI: Nonbond update at step 899920 UPDECI: Nonbond update at step 899940 UPDECI: Nonbond update at step 899960 UPDECI: Nonbond update at step 899980 DYNA> 900000 1800.00000 -3787.33053 1988.72512 -5776.05565 291.47284 DYNA PROP> 21.43824 -3768.56438 2047.69504 18.76615 1705.11997 DYNA INTERN> 699.07900 932.43177 0.00000 386.46433 295.03146 DYNA EXTERN> -1829.56803 -3723.08140 0.00000 -2536.41278 0.00000 DYNA PRESS> 0.00000 -1136.74665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1800.00000 -3787.96336 2043.08290 -5831.04626 299.43966 AVER PROP> 21.17359 -3768.63952 2101.05016 19.32384 2084.32713 AVER INTERN> 663.45853 945.39468 0.00000 364.68157 307.44908 AVER EXTERN> -1846.62550 -3731.50465 0.00000 -2533.89996 0.00000 AVER PRESS> 0.00000 -1389.55142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1800.00000 1.24236 24.91617 25.64045 3.65178 FLUC PROP> 0.22469 0.59815 24.24357 1.19871 681.07317 FLUC INTERN> 18.06202 20.98891 0.00000 13.76843 12.54828 FLUC EXTERN> 17.50242 21.06113 0.00000 10.82491 0.00000 FLUC PRESS> 0.00000 454.04878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02406116E-03 1.02406116E-03 E AT STEP 0 : -3769.1521 -3769.1521 CORR. COEFFICIENT : 0.49422246 0.49422246 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 900000 1800.00000 -3787.33053 1988.72512 -5776.05565 291.47284 DYNA PROP> 21.43824 -3763.61563 2047.69504 23.71490 1705.11997 DYNA INTERN> 699.07900 932.43177 0.00000 386.46433 295.03146 DYNA EXTERN> -1829.56803 -3723.08140 0.00000 -2536.41278 0.00000 DYNA PRESS> 0.00000 -1136.74665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900000 UPDECI: Nonbond update at step 900020 UPDECI: Nonbond update at step 900040 UPDECI: Nonbond update at step 900060 UPDECI: Nonbond update at step 900080 DYNA> 900100 1800.20000 -3788.88486 2036.76347 -5825.64833 298.51347 DYNA PROP> 21.16596 -3768.52118 2094.54989 20.36368 3458.00450 DYNA INTERN> 666.28055 932.85481 0.00000 375.69430 316.99707 DYNA EXTERN> -1848.21290 -3709.43490 0.00000 -2559.82727 0.00000 DYNA PRESS> 0.00000 -2305.33633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900100 UPDECI: Nonbond update at step 900120 UPDECI: Nonbond update at step 900140 UPDECI: Nonbond update at step 900160 UPDECI: Nonbond update at step 900180 DYNA> 900200 1800.40000 -3786.93511 2003.02040 -5789.95550 293.56800 DYNA PROP> 21.59800 -3768.30455 2062.71553 18.63056 1972.69990 DYNA INTERN> 681.90237 916.42204 0.00000 369.17099 320.21937 DYNA EXTERN> -1831.31096 -3697.40850 0.00000 -2548.95081 0.00000 DYNA PRESS> 0.00000 -1315.13327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 900200 1800.40000 -3786.93511 2003.02040 -5789.95550 293.56800 DYNA PROP> 21.59800 -3765.44040 2062.71553 21.49471 1972.69990 DYNA INTERN> 681.90237 916.42204 0.00000 369.17099 320.21937 DYNA EXTERN> -1831.31096 -3697.40850 0.00000 -2548.95081 0.00000 DYNA PRESS> 0.00000 -1315.13327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900200 UPDECI: Nonbond update at step 900220 UPDECI: Nonbond update at step 900240 UPDECI: Nonbond update at step 900260 UPDECI: Nonbond update at step 900280 DYNA> 900300 1800.60000 -3787.57387 2025.32786 -5812.90173 296.83744 DYNA PROP> 21.56059 -3768.14865 2084.27143 19.42522 2732.55480 DYNA INTERN> 695.40004 914.43501 0.00000 364.95611 279.28190 DYNA EXTERN> -1833.82484 -3688.26597 0.00000 -2544.88398 0.00000 DYNA PRESS> 0.00000 -1821.70320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900300 UPDECI: Nonbond update at step 900320 UPDECI: Nonbond update at step 900340 UPDECI: Nonbond update at step 900360 UPDECI: Nonbond update at step 900380 DYNA> 900400 1800.80000 -3786.98068 2049.22795 -5836.20863 300.34030 DYNA PROP> 21.49064 -3767.66253 2108.07073 19.31815 1706.38063 DYNA INTERN> 685.14598 918.80458 0.00000 347.74981 313.63641 DYNA EXTERN> -1853.47905 -3710.90778 0.00000 -2537.15857 0.00000 DYNA PRESS> 0.00000 -1137.58709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 900400 1800.80000 -3786.98068 2049.22795 -5836.20863 300.34030 DYNA PROP> 21.49064 -3764.12279 2108.07073 22.85789 1706.38063 DYNA INTERN> 685.14598 918.80458 0.00000 347.74981 313.63641 DYNA EXTERN> -1853.47905 -3710.90778 0.00000 -2537.15857 0.00000 DYNA PRESS> 0.00000 -1137.58709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900400 UPDECI: Nonbond update at step 900420 UPDECI: Nonbond update at step 900440 UPDECI: Nonbond update at step 900460 UPDECI: Nonbond update at step 900480 DYNA> 900500 1801.00000 -3786.83234 2056.50389 -5843.33623 301.40668 DYNA PROP> 21.11287 -3766.97866 2114.73394 19.85369 1559.25904 DYNA INTERN> 660.54561 939.68339 0.00000 365.02539 309.61080 DYNA EXTERN> -1869.92169 -3716.17878 0.00000 -2532.10096 0.00000 DYNA PRESS> 0.00000 -1039.50603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900500 UPDECI: Nonbond update at step 900520 UPDECI: Nonbond update at step 900540 UPDECI: Nonbond update at step 900560 UPDECI: Nonbond update at step 900580 DYNA> 900600 1801.20000 -3786.12877 2014.60805 -5800.73682 295.26631 DYNA PROP> 20.96336 -3765.53943 2071.77010 20.58934 3249.97890 DYNA INTERN> 661.01209 959.16725 0.00000 369.24910 318.43062 DYNA EXTERN> -1872.53535 -3709.56647 0.00000 -2526.49407 0.00000 DYNA PRESS> 0.00000 -2166.65260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 900600 1801.20000 -3786.12877 2014.60805 -5800.73682 295.26631 DYNA PROP> 20.96336 -3762.09694 2071.77010 24.03183 3249.97890 DYNA INTERN> 661.01209 959.16725 0.00000 369.24910 318.43062 DYNA EXTERN> -1872.53535 -3709.56647 0.00000 -2526.49407 0.00000 DYNA PRESS> 0.00000 -2166.65260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900600 UPDECI: Nonbond update at step 900620 UPDECI: Nonbond update at step 900640 UPDECI: Nonbond update at step 900660 UPDECI: Nonbond update at step 900680 DYNA> 900700 1801.40000 -3784.18772 1994.12566 -5778.31338 292.26436 DYNA PROP> 21.62533 -3765.82804 2053.84209 18.35968 3542.89572 DYNA INTERN> 692.02909 954.35395 0.00000 389.23986 302.56395 DYNA EXTERN> -1862.69242 -3738.02467 0.00000 -2515.78312 0.00000 DYNA PRESS> 0.00000 -2361.93048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900700 UPDECI: Nonbond update at step 900720 UPDECI: Nonbond update at step 900740 UPDECI: Nonbond update at step 900760 UPDECI: Nonbond update at step 900780 DYNA> 900800 1801.60000 -3786.64249 2062.43343 -5849.07591 302.27573 DYNA PROP> 20.94353 -3766.22127 2120.85797 20.42121 1641.79939 DYNA INTERN> 665.71017 922.60175 0.00000 352.53864 297.27973 DYNA EXTERN> -1844.81216 -3711.07880 0.00000 -2531.31525 0.00000 DYNA PRESS> 0.00000 -1094.53293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 900800 1801.60000 -3786.64249 2062.43343 -5849.07591 302.27573 DYNA PROP> 20.94353 -3767.85360 2120.85797 18.78889 1641.79939 DYNA INTERN> 665.71017 922.60175 0.00000 352.53864 297.27973 DYNA EXTERN> -1844.81216 -3711.07880 0.00000 -2531.31525 0.00000 DYNA PRESS> 0.00000 -1094.53293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900800 UPDECI: Nonbond update at step 900820 UPDECI: Nonbond update at step 900840 UPDECI: Nonbond update at step 900860 UPDECI: Nonbond update at step 900880 DYNA> 900900 1801.80000 -3786.39922 2021.01689 -5807.41611 296.20561 DYNA PROP> 21.46046 -3767.10060 2080.63772 19.29862 1199.47617 DYNA INTERN> 688.46977 952.83082 0.00000 366.32925 294.58360 DYNA EXTERN> -1868.53496 -3706.14004 0.00000 -2534.95455 0.00000 DYNA PRESS> 0.00000 -799.65078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900900 UPDECI: Nonbond update at step 900920 UPDECI: Nonbond update at step 900940 UPDECI: Nonbond update at step 900960 UPDECI: Nonbond update at step 900980 DYNA> 901000 1802.00000 -3787.77176 2032.34503 -5820.11679 297.86589 DYNA PROP> 21.25686 -3766.87588 2090.34842 20.89587 1226.55943 DYNA INTERN> 678.02404 935.53643 0.00000 372.61856 310.06358 DYNA EXTERN> -1846.86208 -3728.78032 0.00000 -2540.71701 0.00000 DYNA PRESS> 0.00000 -817.70628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1802.00000 -3786.76157 2036.75917 -5823.52074 298.51284 AVER PROP> 21.33734 -3767.18721 2095.49279 19.57437 2138.32129 AVER INTERN> 674.77545 936.90250 0.00000 363.85195 299.98614 AVER EXTERN> -1848.73109 -3713.71042 0.00000 -2536.59526 0.00000 AVER PRESS> 0.00000 -1425.54753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1802.00000 1.49693 25.34867 25.95745 3.71517 FLUC PROP> 0.22081 1.04072 24.76754 1.17175 811.98097 FLUC INTERN> 17.22619 22.12561 0.00000 12.31429 12.64074 FLUC EXTERN> 20.92501 15.22889 0.00000 11.71707 0.00000 FLUC PRESS> 0.00000 541.32065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.74144785E-03 2.74144785E-03 E AT STEP 0 : -3768.5593 -3768.5593 CORR. COEFFICIENT : 0.76042589 0.76042589 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 901000 1802.00000 -3787.77176 2032.34503 -5820.11679 297.86589 DYNA PROP> 21.25686 -3776.31700 2090.34842 11.45475 1226.55943 DYNA INTERN> 678.02404 935.53643 0.00000 372.61856 310.06358 DYNA EXTERN> -1846.86208 -3728.78032 0.00000 -2540.71701 0.00000 DYNA PRESS> 0.00000 -817.70628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901000 UPDECI: Nonbond update at step 901020 UPDECI: Nonbond update at step 901040 UPDECI: Nonbond update at step 901060 UPDECI: Nonbond update at step 901080 DYNA> 901100 1802.20000 -3789.11036 2070.75896 -5859.86932 303.49594 DYNA PROP> 21.09960 -3766.76197 2127.56776 22.34839 3228.51869 DYNA INTERN> 665.69667 919.35893 0.00000 357.79932 296.99415 DYNA EXTERN> -1831.62500 -3729.37650 0.00000 -2538.71690 0.00000 DYNA PRESS> 0.00000 -2152.34580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901100 UPDECI: Nonbond update at step 901120 UPDECI: Nonbond update at step 901140 UPDECI: Nonbond update at step 901160 UPDECI: Nonbond update at step 901180 DYNA> 901200 1802.40000 -3788.35878 2061.77494 -5850.13372 302.17922 DYNA PROP> 21.13838 -3766.40159 2118.53693 21.95719 1638.72956 DYNA INTERN> 668.50696 913.07713 0.00000 373.14611 294.90258 DYNA EXTERN> -1860.12074 -3702.62047 0.00000 -2537.02528 0.00000 DYNA PRESS> 0.00000 -1092.48637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 901200 1802.40000 -3788.35878 2061.77494 -5850.13372 302.17922 DYNA PROP> 21.13838 -3769.58953 2118.53693 18.76925 1638.72956 DYNA INTERN> 668.50696 913.07713 0.00000 373.14611 294.90258 DYNA EXTERN> -1860.12074 -3702.62047 0.00000 -2537.02528 0.00000 DYNA PRESS> 0.00000 -1092.48637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901200 UPDECI: Nonbond update at step 901220 UPDECI: Nonbond update at step 901240 UPDECI: Nonbond update at step 901260 UPDECI: Nonbond update at step 901280 DYNA> 901300 1802.60000 -3786.24128 2038.91986 -5825.16115 298.82952 DYNA PROP> 21.39747 -3765.92783 2097.53351 20.31345 934.84805 DYNA INTERN> 662.47298 942.08356 0.00000 360.89635 313.04564 DYNA EXTERN> -1830.79620 -3747.23244 0.00000 -2525.63102 0.00000 DYNA PRESS> 0.00000 -623.23203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901300 UPDECI: Nonbond update at step 901320 UPDECI: Nonbond update at step 901340 UPDECI: Nonbond update at step 901360 UPDECI: Nonbond update at step 901380 DYNA> 901400 1802.80000 -3785.22389 2032.17370 -5817.39759 297.84078 DYNA PROP> 21.42915 -3766.01709 2091.78535 19.20680 1782.58349 DYNA INTERN> 681.78975 913.61719 0.00000 387.23127 312.61877 DYNA EXTERN> -1868.72239 -3713.56035 0.00000 -2530.37183 0.00000 DYNA PRESS> 0.00000 -1188.38899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 901400 1802.80000 -3785.22389 2032.17370 -5817.39759 297.84078 DYNA PROP> 21.42915 -3764.05807 2091.78535 21.16582 1782.58349 DYNA INTERN> 681.78975 913.61719 0.00000 387.23127 312.61877 DYNA EXTERN> -1868.72239 -3713.56035 0.00000 -2530.37183 0.00000 DYNA PRESS> 0.00000 -1188.38899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901400 UPDECI: Nonbond update at step 901420 UPDECI: Nonbond update at step 901440 UPDECI: Nonbond update at step 901460 UPDECI: Nonbond update at step 901480 DYNA> 901500 1803.00000 -3786.51705 2042.83073 -5829.34778 299.40270 DYNA PROP> 21.37720 -3767.05995 2102.58437 19.45711 1911.26097 DYNA INTERN> 679.12240 960.89325 0.00000 361.99643 289.54055 DYNA EXTERN> -1820.64026 -3763.47252 0.00000 -2536.78763 0.00000 DYNA PRESS> 0.00000 -1274.17398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901500 UPDECI: Nonbond update at step 901520 UPDECI: Nonbond update at step 901540 UPDECI: Nonbond update at step 901560 UPDECI: Nonbond update at step 901580 DYNA> 901600 1803.20000 -3786.47168 2043.80171 -5830.27339 299.54501 DYNA PROP> 21.34815 -3766.69070 2102.78760 19.78098 1917.83873 DYNA INTERN> 664.97012 941.69368 0.00000 392.11761 324.39398 DYNA EXTERN> -1864.24154 -3758.31060 0.00000 -2530.89664 0.00000 DYNA PRESS> 0.00000 -1278.55915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 901600 1803.20000 -3786.47168 2043.80171 -5830.27339 299.54501 DYNA PROP> 21.34815 -3767.56013 2102.78760 18.91155 1917.83873 DYNA INTERN> 664.97012 941.69368 0.00000 392.11761 324.39398 DYNA EXTERN> -1864.24154 -3758.31060 0.00000 -2530.89664 0.00000 DYNA PRESS> 0.00000 -1278.55915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901600 UPDECI: Nonbond update at step 901620 UPDECI: Nonbond update at step 901640 UPDECI: Nonbond update at step 901660 UPDECI: Nonbond update at step 901680 DYNA> 901700 1803.40000 -3786.74917 2062.64297 -5849.39214 302.30644 DYNA PROP> 21.30125 -3767.00063 2121.55024 19.74854 2231.14419 DYNA INTERN> 662.79747 932.91696 0.00000 368.36853 304.17534 DYNA EXTERN> -1852.48882 -3720.82476 0.00000 -2544.33686 0.00000 DYNA PRESS> 0.00000 -1487.42946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901700 UPDECI: Nonbond update at step 901720 UPDECI: Nonbond update at step 901740 UPDECI: Nonbond update at step 901760 UPDECI: Nonbond update at step 901780 DYNA> 901800 1803.60000 -3787.16763 2033.99024 -5821.15787 298.10702 DYNA PROP> 21.61171 -3767.60861 2093.33528 19.55902 4386.32701 DYNA INTERN> 684.55911 946.95776 0.00000 373.96452 295.97310 DYNA EXTERN> -1838.19736 -3727.34692 0.00000 -2557.06808 0.00000 DYNA PRESS> 0.00000 -2924.21801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 901800 1803.60000 -3787.16763 2033.99024 -5821.15787 298.10702 DYNA PROP> 21.61171 -3766.85044 2093.33528 20.31720 4386.32701 DYNA INTERN> 684.55911 946.95776 0.00000 373.96452 295.97310 DYNA EXTERN> -1838.19736 -3727.34692 0.00000 -2557.06808 0.00000 DYNA PRESS> 0.00000 -2924.21801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901800 UPDECI: Nonbond update at step 901820 UPDECI: Nonbond update at step 901840 UPDECI: Nonbond update at step 901860 UPDECI: Nonbond update at step 901880 DYNA> 901900 1803.80000 -3787.13450 2062.42912 -5849.56362 302.27510 DYNA PROP> 21.13304 -3766.60093 2120.32990 20.53357 3077.72171 DYNA INTERN> 664.23934 933.46279 0.00000 379.51082 309.45595 DYNA EXTERN> -1842.18244 -3745.23459 0.00000 -2548.81548 0.00000 DYNA PRESS> 0.00000 -2051.81447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 901900 UPDECI: Nonbond update at step 901920 UPDECI: Nonbond update at step 901940 UPDECI: Nonbond update at step 901960 UPDECI: Nonbond update at step 901980 DYNA> 902000 1804.00000 -3786.47509 2067.35159 -5853.82668 302.99655 DYNA PROP> 21.03072 -3765.45826 2124.58007 21.01682 2701.65293 DYNA INTERN> 657.66389 931.97640 0.00000 352.15219 323.12056 DYNA EXTERN> -1821.66702 -3759.16569 0.00000 -2537.90700 0.00000 DYNA PRESS> 0.00000 -1801.10195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1804.00000 -3786.28867 2041.15511 -5827.44377 299.15712 AVER PROP> 21.41243 -3766.62563 2100.13310 19.66303 2085.85494 AVER INTERN> 674.62193 939.95465 0.00000 370.02321 303.74000 AVER EXTERN> -1848.28983 -3727.39683 0.00000 -2540.09690 0.00000 AVER PRESS> 0.00000 -1390.56996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1804.00000 1.20151 23.87695 24.57364 3.49947 FLUC PROP> 0.21529 0.50090 23.19528 1.17270 778.01143 FLUC INTERN> 18.61022 19.77997 0.00000 14.82176 11.58097 FLUC EXTERN> 16.56145 18.42079 0.00000 8.35508 0.00000 FLUC PRESS> 0.00000 518.67429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.34490783E-04 -1.34490783E-04 E AT STEP 0 : -3766.5583 -3766.5583 CORR. COEFFICIENT : -7.75093785E-02 -7.75093785E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 902000 1804.00000 -3786.47509 2067.35159 -5853.82668 302.99655 DYNA PROP> 21.03072 -3763.64174 2124.58007 22.83335 2701.65293 DYNA INTERN> 657.66389 931.97640 0.00000 352.15219 323.12056 DYNA EXTERN> -1821.66702 -3759.16569 0.00000 -2537.90700 0.00000 DYNA PRESS> 0.00000 -1801.10195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902000 UPDECI: Nonbond update at step 902020 UPDECI: Nonbond update at step 902040 UPDECI: Nonbond update at step 902060 UPDECI: Nonbond update at step 902080 DYNA> 902100 1804.20000 -3785.72772 2087.75830 -5873.48602 305.98741 DYNA PROP> 21.34000 -3765.79379 2146.30054 19.93393 2107.53968 DYNA INTERN> 674.89890 903.06037 0.00000 372.55720 300.22908 DYNA EXTERN> -1846.53857 -3744.39412 0.00000 -2533.29889 0.00000 DYNA PRESS> 0.00000 -1405.02645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902100 UPDECI: Nonbond update at step 902120 UPDECI: Nonbond update at step 902140 UPDECI: Nonbond update at step 902160 UPDECI: Nonbond update at step 902180 DYNA> 902200 1804.40000 -3785.86411 2061.15266 -5847.01677 302.08802 DYNA PROP> 21.22004 -3765.62703 2119.16903 20.23708 208.09107 DYNA INTERN> 634.55501 932.82310 0.00000 402.28151 316.23610 DYNA EXTERN> -1842.33462 -3773.64880 0.00000 -2516.92907 0.00000 DYNA PRESS> 0.00000 -138.72738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 902200 1804.40000 -3785.86411 2061.15266 -5847.01677 302.08802 DYNA PROP> 21.22004 -3769.64976 2119.16903 16.21435 208.09107 DYNA INTERN> 634.55501 932.82310 0.00000 402.28151 316.23610 DYNA EXTERN> -1842.33462 -3773.64880 0.00000 -2516.92907 0.00000 DYNA PRESS> 0.00000 -138.72738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902200 UPDECI: Nonbond update at step 902220 UPDECI: Nonbond update at step 902240 UPDECI: Nonbond update at step 902260 UPDECI: Nonbond update at step 902280 DYNA> 902300 1804.60000 -3786.95511 2051.31190 -5838.26701 300.64573 DYNA PROP> 20.98677 -3766.07113 2108.52985 20.88398 2806.82275 DYNA INTERN> 661.25851 936.68278 0.00000 368.89989 308.25510 DYNA EXTERN> -1881.92944 -3703.42811 0.00000 -2528.00574 0.00000 DYNA PRESS> 0.00000 -1871.21517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902300 UPDECI: Nonbond update at step 902320 UPDECI: Nonbond update at step 902340 UPDECI: Nonbond update at step 902360 UPDECI: Nonbond update at step 902380 DYNA> 902400 1804.80000 -3784.75562 2038.19741 -5822.95304 298.72363 DYNA PROP> 21.41840 -3766.32826 2097.69345 18.42736 2589.19201 DYNA INTERN> 669.05379 915.94795 0.00000 371.13650 313.91337 DYNA EXTERN> -1790.79700 -3764.01964 0.00000 -2538.18800 0.00000 DYNA PRESS> 0.00000 -1726.12801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 902400 1804.80000 -3784.75562 2038.19741 -5822.95304 298.72363 DYNA PROP> 21.41840 -3760.03410 2097.69345 24.72152 2589.19201 DYNA INTERN> 669.05379 915.94795 0.00000 371.13650 313.91337 DYNA EXTERN> -1790.79700 -3764.01964 0.00000 -2538.18800 0.00000 DYNA PRESS> 0.00000 -1726.12801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902400 UPDECI: Nonbond update at step 902420 UPDECI: Nonbond update at step 902440 UPDECI: Nonbond update at step 902460 UPDECI: Nonbond update at step 902480 DYNA> 902500 1805.00000 -3784.66510 2041.71284 -5826.37794 299.23886 DYNA PROP> 21.44623 -3765.85764 2100.66964 18.80745 1497.55547 DYNA INTERN> 676.94261 943.61149 0.00000 355.65829 317.45077 DYNA EXTERN> -1862.81652 -3716.72027 0.00000 -2540.50432 0.00000 DYNA PRESS> 0.00000 -998.37031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902500 UPDECI: Nonbond update at step 902520 UPDECI: Nonbond update at step 902540 UPDECI: Nonbond update at step 902560 UPDECI: Nonbond update at step 902580 DYNA> 902600 1805.20000 -3785.80640 2008.34495 -5794.15134 294.34838 DYNA PROP> 21.13701 -3765.82277 2066.00033 19.98362 1388.89090 DYNA INTERN> 681.14053 920.57439 0.00000 386.36205 313.44395 DYNA EXTERN> -1795.04570 -3758.89139 0.00000 -2541.73518 0.00000 DYNA PRESS> 0.00000 -925.92727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 902600 1805.20000 -3785.80640 2008.34495 -5794.15134 294.34838 DYNA PROP> 21.13701 -3765.90401 2066.00033 19.90238 1388.89090 DYNA INTERN> 681.14053 920.57439 0.00000 386.36205 313.44395 DYNA EXTERN> -1795.04570 -3758.89139 0.00000 -2541.73518 0.00000 DYNA PRESS> 0.00000 -925.92727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902600 UPDECI: Nonbond update at step 902620 UPDECI: Nonbond update at step 902640 UPDECI: Nonbond update at step 902660 UPDECI: Nonbond update at step 902680 DYNA> 902700 1805.40000 -3787.24075 2050.13217 -5837.37292 300.47282 DYNA PROP> 20.94915 -3766.51517 2106.76181 20.72558 1573.81406 DYNA INTERN> 651.97815 948.49941 0.00000 361.68319 312.36637 DYNA EXTERN> -1829.66291 -3715.29582 0.00000 -2566.94131 0.00000 DYNA PRESS> 0.00000 -1049.20937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902700 UPDECI: Nonbond update at step 902720 UPDECI: Nonbond update at step 902740 UPDECI: Nonbond update at step 902760 UPDECI: Nonbond update at step 902780 DYNA> 902800 1805.60000 -3787.53131 2034.13417 -5821.66548 298.12811 DYNA PROP> 20.88637 -3766.06119 2091.10694 21.47012 2148.87938 DYNA INTERN> 636.15698 967.03164 0.00000 389.65009 323.56216 DYNA EXTERN> -1845.71744 -3737.93542 0.00000 -2554.41350 0.00000 DYNA PRESS> 0.00000 -1432.58625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 902800 1805.60000 -3787.53131 2034.13417 -5821.66548 298.12811 DYNA PROP> 20.88637 -3772.55855 2091.10694 14.97276 2148.87938 DYNA INTERN> 636.15698 967.03164 0.00000 389.65009 323.56216 DYNA EXTERN> -1845.71744 -3737.93542 0.00000 -2554.41350 0.00000 DYNA PRESS> 0.00000 -1432.58625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902800 UPDECI: Nonbond update at step 902820 UPDECI: Nonbond update at step 902840 UPDECI: Nonbond update at step 902860 UPDECI: Nonbond update at step 902880 DYNA> 902900 1805.80000 -3785.70595 2048.93427 -5834.64022 300.29726 DYNA PROP> 21.40561 -3766.24190 2107.58205 19.46405 2774.61437 DYNA INTERN> 666.87019 959.78813 0.00000 377.05518 286.37596 DYNA EXTERN> -1847.41376 -3731.37713 0.00000 -2545.93880 0.00000 DYNA PRESS> 0.00000 -1849.74291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 902900 UPDECI: Nonbond update at step 902920 UPDECI: Nonbond update at step 902940 UPDECI: Nonbond update at step 902960 UPDECI: Nonbond update at step 902980 DYNA> 903000 1806.00000 -3787.01003 2086.20362 -5873.21365 305.75955 DYNA PROP> 21.00273 -3766.01291 2143.31693 20.99713 2981.27149 DYNA INTERN> 653.97630 925.52859 0.00000 370.45267 284.72297 DYNA EXTERN> -1855.42152 -3702.05414 0.00000 -2550.41852 0.00000 DYNA PRESS> 0.00000 -1987.51433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1806.00000 -3785.52794 2042.37967 -5827.90762 299.33660 AVER PROP> 21.30538 -3766.00513 2100.94430 19.52281 2136.35083 AVER INTERN> 670.20220 940.08924 0.00000 371.40289 308.10519 AVER EXTERN> -1841.75872 -3734.65175 0.00000 -2541.29667 0.00000 AVER PRESS> 0.00000 -1424.23389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1806.00000 1.17905 27.48110 28.17916 4.02770 FLUC PROP> 0.22919 0.32610 26.86691 1.25151 826.17508 FLUC INTERN> 17.87306 21.63600 0.00000 14.79364 11.86404 FLUC EXTERN> 20.74808 20.83377 0.00000 12.00867 0.00000 FLUC PRESS> 0.00000 550.78339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.64025390E-04 -5.64025390E-04 E AT STEP 0 : -3765.7228 -3765.7228 CORR. COEFFICIENT : -0.49930109 -0.49930109 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 903000 1806.00000 -3787.01003 2086.20362 -5873.21365 305.75955 DYNA PROP> 21.00273 -3761.06593 2143.31693 25.94411 2981.27149 DYNA INTERN> 653.97630 925.52859 0.00000 370.45267 284.72297 DYNA EXTERN> -1855.42152 -3702.05414 0.00000 -2550.41852 0.00000 DYNA PRESS> 0.00000 -1987.51433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903000 UPDECI: Nonbond update at step 903020 UPDECI: Nonbond update at step 903040 UPDECI: Nonbond update at step 903060 UPDECI: Nonbond update at step 903080 DYNA> 903100 1806.20000 -3785.67056 2040.00701 -5825.67757 298.98885 DYNA PROP> 21.04310 -3764.51638 2097.11331 21.15417 3122.94285 DYNA INTERN> 680.98974 953.36707 0.00000 373.27774 289.94479 DYNA EXTERN> -1849.99544 -3733.19066 0.00000 -2540.07081 0.00000 DYNA PRESS> 0.00000 -2081.96190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903100 UPDECI: Nonbond update at step 903120 UPDECI: Nonbond update at step 903140 UPDECI: Nonbond update at step 903160 UPDECI: Nonbond update at step 903180 DYNA> 903200 1806.40000 -3785.45027 2075.32415 -5860.77443 304.16503 DYNA PROP> 20.95878 -3763.81922 2132.36553 21.63105 2278.65005 DYNA INTERN> 659.07514 894.60569 0.00000 362.29155 329.43523 DYNA EXTERN> -1833.30948 -3740.36626 0.00000 -2532.50630 0.00000 DYNA PRESS> 0.00000 -1519.10003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 903200 1806.40000 -3785.45027 2075.32415 -5860.77443 304.16503 DYNA PROP> 20.95878 -3761.75406 2132.36553 23.69622 2278.65005 DYNA INTERN> 659.07514 894.60569 0.00000 362.29155 329.43523 DYNA EXTERN> -1833.30948 -3740.36626 0.00000 -2532.50630 0.00000 DYNA PRESS> 0.00000 -1519.10003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903200 UPDECI: Nonbond update at step 903220 UPDECI: Nonbond update at step 903240 UPDECI: Nonbond update at step 903260 UPDECI: Nonbond update at step 903280 DYNA> 903300 1806.60000 -3781.91787 2017.16907 -5799.08694 295.64166 DYNA PROP> 21.44945 -3764.01400 2077.44415 17.90386 1362.86302 DYNA INTERN> 669.52374 978.81094 0.00000 368.61646 307.66725 DYNA EXTERN> -1867.41773 -3724.18871 0.00000 -2532.09890 0.00000 DYNA PRESS> 0.00000 -908.57535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903300 UPDECI: Nonbond update at step 903320 UPDECI: Nonbond update at step 903340 UPDECI: Nonbond update at step 903360 UPDECI: Nonbond update at step 903380 DYNA> 903400 1806.80000 -3783.34909 2031.94275 -5815.29183 297.80693 DYNA PROP> 21.47545 -3763.54056 2090.99376 19.80853 1622.09147 DYNA INTERN> 667.53722 979.23619 0.00000 347.31329 307.62730 DYNA EXTERN> -1857.48747 -3732.06341 0.00000 -2527.45496 0.00000 DYNA PRESS> 0.00000 -1081.39431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 903400 1806.80000 -3783.34909 2031.94275 -5815.29183 297.80693 DYNA PROP> 21.47545 -3759.75531 2090.99376 23.59377 1622.09147 DYNA INTERN> 667.53722 979.23619 0.00000 347.31329 307.62730 DYNA EXTERN> -1857.48747 -3732.06341 0.00000 -2527.45496 0.00000 DYNA PRESS> 0.00000 -1081.39431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903400 UPDECI: Nonbond update at step 903420 UPDECI: Nonbond update at step 903440 UPDECI: Nonbond update at step 903460 UPDECI: Nonbond update at step 903480 DYNA> 903500 1807.00000 -3781.45826 2006.06040 -5787.51866 294.01355 DYNA PROP> 21.96797 -3764.68653 2067.62374 16.77173 2863.34274 DYNA INTERN> 726.72580 915.77903 0.00000 364.72562 301.03305 DYNA EXTERN> -1854.11128 -3705.83954 0.00000 -2535.83135 0.00000 DYNA PRESS> 0.00000 -1908.89516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903500 UPDECI: Nonbond update at step 903520 UPDECI: Nonbond update at step 903540 UPDECI: Nonbond update at step 903560 UPDECI: Nonbond update at step 903580 DYNA> 903600 1807.20000 -3784.45025 2049.48172 -5833.93198 300.37749 DYNA PROP> 21.29662 -3764.86550 2108.58881 19.58475 2450.76178 DYNA INTERN> 662.37400 985.84567 0.00000 342.13727 301.34615 DYNA EXTERN> -1866.81909 -3732.90474 0.00000 -2525.91124 0.00000 DYNA PRESS> 0.00000 -1633.84119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 903600 1807.20000 -3784.45025 2049.48172 -5833.93198 300.37749 DYNA PROP> 21.29662 -3765.74803 2108.58881 18.70223 2450.76178 DYNA INTERN> 662.37400 985.84567 0.00000 342.13727 301.34615 DYNA EXTERN> -1866.81909 -3732.90474 0.00000 -2525.91124 0.00000 DYNA PRESS> 0.00000 -1633.84119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903600 UPDECI: Nonbond update at step 903620 UPDECI: Nonbond update at step 903640 UPDECI: Nonbond update at step 903660 UPDECI: Nonbond update at step 903680 DYNA> 903700 1807.40000 -3782.35766 1989.20870 -5771.56636 291.54372 DYNA PROP> 21.87207 -3765.45330 2051.14486 16.90436 2527.56731 DYNA INTERN> 717.43399 963.64460 0.00000 370.00459 310.13963 DYNA EXTERN> -1871.72373 -3727.66016 0.00000 -2533.40527 0.00000 DYNA PRESS> 0.00000 -1685.04487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903700 UPDECI: Nonbond update at step 903720 UPDECI: Nonbond update at step 903740 UPDECI: Nonbond update at step 903760 UPDECI: Nonbond update at step 903780 DYNA> 903800 1807.60000 -3785.14960 2014.06827 -5799.21786 295.18720 DYNA PROP> 21.75197 -3766.17339 2074.74834 18.97621 3458.29557 DYNA INTERN> 697.39117 959.44178 0.00000 371.63671 304.65692 DYNA EXTERN> -1852.59385 -3739.11440 0.00000 -2540.63619 0.00000 DYNA PRESS> 0.00000 -2305.53038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 903800 1807.60000 -3785.14960 2014.06827 -5799.21786 295.18720 DYNA PROP> 21.75197 -3775.09625 2074.74834 10.05335 3458.29557 DYNA INTERN> 697.39117 959.44178 0.00000 371.63671 304.65692 DYNA EXTERN> -1852.59385 -3739.11440 0.00000 -2540.63619 0.00000 DYNA PRESS> 0.00000 -2305.53038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903800 UPDECI: Nonbond update at step 903820 UPDECI: Nonbond update at step 903840 UPDECI: Nonbond update at step 903860 UPDECI: Nonbond update at step 903880 DYNA> 903900 1807.80000 -3784.54437 2008.08015 -5792.62452 294.30957 DYNA PROP> 21.61943 -3765.60393 2068.61961 18.94044 3473.77023 DYNA INTERN> 687.29994 953.29985 0.00000 373.46641 327.25715 DYNA EXTERN> -1859.07578 -3727.77800 0.00000 -2547.09409 0.00000 DYNA PRESS> 0.00000 -2315.84682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 903900 UPDECI: Nonbond update at step 903920 UPDECI: Nonbond update at step 903940 UPDECI: Nonbond update at step 903960 UPDECI: Nonbond update at step 903980 DYNA> 904000 1808.00000 -3783.43029 1996.00531 -5779.43560 292.53985 DYNA PROP> 21.85657 -3765.81662 2057.37501 17.61367 2909.99514 DYNA INTERN> 707.44685 948.69334 0.00000 373.20372 300.02854 DYNA EXTERN> -1818.02720 -3736.43362 0.00000 -2554.34722 0.00000 DYNA PRESS> 0.00000 -1939.99676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1808.00000 -3784.47380 2036.83303 -5821.30684 298.52367 AVER PROP> 21.43147 -3764.77492 2095.94808 19.69889 2089.48552 AVER INTERN> 678.96608 944.46291 0.00000 367.25045 304.94555 AVER EXTERN> -1852.69676 -3727.96944 0.00000 -2536.26562 0.00000 AVER PRESS> 0.00000 -1392.99035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1808.00000 1.29636 23.69340 24.19230 3.47257 FLUC PROP> 0.21626 0.73846 22.97188 1.11351 783.20262 FLUC INTERN> 17.81530 21.63136 0.00000 12.54098 13.35466 FLUC EXTERN> 18.60014 16.45038 0.00000 8.42270 0.00000 FLUC PRESS> 0.00000 522.13508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.35266547E-03 -1.35266547E-03 E AT STEP 0 : -3764.0979 -3764.0979 CORR. COEFFICIENT : -0.52878046 -0.52878046 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 904000 1808.00000 -3783.43029 1996.00531 -5779.43560 292.53985 DYNA PROP> 21.85657 -3766.61407 2057.37501 16.81623 2909.99514 DYNA INTERN> 707.44685 948.69334 0.00000 373.20372 300.02854 DYNA EXTERN> -1818.02720 -3736.43362 0.00000 -2554.34722 0.00000 DYNA PRESS> 0.00000 -1939.99676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904000 UPDECI: Nonbond update at step 904020 UPDECI: Nonbond update at step 904040 UPDECI: Nonbond update at step 904060 UPDECI: Nonbond update at step 904080 DYNA> 904100 1808.20000 -3784.19075 2038.90440 -5823.09515 298.82725 DYNA PROP> 21.63622 -3765.35492 2099.04796 18.83583 3357.62289 DYNA INTERN> 696.70020 987.82745 0.00000 352.27553 282.07757 DYNA EXTERN> -1836.45943 -3761.02594 0.00000 -2544.49053 0.00000 DYNA PRESS> 0.00000 -2238.41526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904100 UPDECI: Nonbond update at step 904120 UPDECI: Nonbond update at step 904140 UPDECI: Nonbond update at step 904160 UPDECI: Nonbond update at step 904180 DYNA> 904200 1808.40000 -3785.25732 1997.88398 -5783.14130 292.81519 DYNA PROP> 21.28621 -3764.89815 2056.48736 20.35917 2250.85618 DYNA INTERN> 652.52497 990.58979 0.00000 366.18818 312.73749 DYNA EXTERN> -1833.93137 -3726.81472 0.00000 -2544.43562 0.00000 DYNA PRESS> 0.00000 -1500.57078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 904200 1808.40000 -3785.25732 1997.88398 -5783.14130 292.81519 DYNA PROP> 21.28621 -3767.92401 2056.48736 17.33330 2250.85618 DYNA INTERN> 652.52497 990.58979 0.00000 366.18818 312.73749 DYNA EXTERN> -1833.93137 -3726.81472 0.00000 -2544.43562 0.00000 DYNA PRESS> 0.00000 -1500.57078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904200 UPDECI: Nonbond update at step 904220 UPDECI: Nonbond update at step 904240 UPDECI: Nonbond update at step 904260 UPDECI: Nonbond update at step 904280 DYNA> 904300 1808.60000 -3783.26632 2074.04388 -5857.31020 303.97739 DYNA PROP> 21.43150 -3764.03804 2133.66642 19.22828 3257.03883 DYNA INTERN> 696.49137 939.09391 0.00000 366.06615 308.60825 DYNA EXTERN> -1903.42453 -3729.74452 0.00000 -2534.40084 0.00000 DYNA PRESS> 0.00000 -2171.35922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904300 UPDECI: Nonbond update at step 904320 UPDECI: Nonbond update at step 904340 UPDECI: Nonbond update at step 904360 UPDECI: Nonbond update at step 904380 DYNA> 904400 1808.80000 -3783.21860 2031.49135 -5814.70995 297.74077 DYNA PROP> 21.36680 -3762.89387 2090.65802 20.32473 2001.78264 DYNA INTERN> 681.21266 930.91151 0.00000 371.51861 326.83461 DYNA EXTERN> -1847.78854 -3744.02756 0.00000 -2533.37124 0.00000 DYNA PRESS> 0.00000 -1334.52176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 904400 1808.80000 -3783.21860 2031.49135 -5814.70995 297.74077 DYNA PROP> 21.36680 -3760.65750 2090.65802 22.56110 2001.78264 DYNA INTERN> 681.21266 930.91151 0.00000 371.51861 326.83461 DYNA EXTERN> -1847.78854 -3744.02756 0.00000 -2533.37124 0.00000 DYNA PRESS> 0.00000 -1334.52176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904400 UPDECI: Nonbond update at step 904420 UPDECI: Nonbond update at step 904440 UPDECI: Nonbond update at step 904460 UPDECI: Nonbond update at step 904480 DYNA> 904500 1809.00000 -3782.47015 2019.27183 -5801.74198 295.94985 DYNA PROP> 21.77514 -3762.94748 2079.39352 19.52267 2567.69366 DYNA INTERN> 690.21747 919.41851 0.00000 370.59103 318.82334 DYNA EXTERN> -1813.87308 -3765.18234 0.00000 -2521.73691 0.00000 DYNA PRESS> 0.00000 -1711.79577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904500 UPDECI: Nonbond update at step 904520 UPDECI: Nonbond update at step 904540 UPDECI: Nonbond update at step 904560 UPDECI: Nonbond update at step 904580 DYNA> 904600 1809.20000 -3781.96502 2008.59688 -5790.56190 294.38530 DYNA PROP> 22.01362 -3764.09263 2070.23228 17.87239 1890.97528 DYNA INTERN> 699.98220 939.63067 0.00000 361.04602 314.31434 DYNA EXTERN> -1830.85864 -3744.25326 0.00000 -2530.42322 0.00000 DYNA PRESS> 0.00000 -1260.65018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 904600 1809.20000 -3781.96502 2008.59688 -5790.56190 294.38530 DYNA PROP> 22.01362 -3757.76383 2070.23228 24.20119 1890.97528 DYNA INTERN> 699.98220 939.63067 0.00000 361.04602 314.31434 DYNA EXTERN> -1830.85864 -3744.25326 0.00000 -2530.42322 0.00000 DYNA PRESS> 0.00000 -1260.65018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904600 UPDECI: Nonbond update at step 904620 UPDECI: Nonbond update at step 904640 UPDECI: Nonbond update at step 904660 UPDECI: Nonbond update at step 904680 DYNA> 904700 1809.40000 -3786.14976 2021.21414 -5807.36390 296.23452 DYNA PROP> 21.33160 -3764.10999 2079.21453 22.03977 2641.93109 DYNA INTERN> 676.96274 960.81523 0.00000 378.69720 284.18738 DYNA EXTERN> -1839.85179 -3725.98071 0.00000 -2542.19394 0.00000 DYNA PRESS> 0.00000 -1761.28739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904700 UPDECI: Nonbond update at step 904720 UPDECI: Nonbond update at step 904740 UPDECI: Nonbond update at step 904760 UPDECI: Nonbond update at step 904780 DYNA> 904800 1809.60000 -3783.75405 2065.08046 -5848.83451 302.66368 DYNA PROP> 21.46333 -3764.27629 2125.16830 19.47776 2463.06177 DYNA INTERN> 690.80621 944.34789 0.00000 368.29917 287.59077 DYNA EXTERN> -1857.52961 -3729.80594 0.00000 -2552.54300 0.00000 DYNA PRESS> 0.00000 -1642.04118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 904800 1809.60000 -3783.75405 2065.08046 -5848.83451 302.66368 DYNA PROP> 21.46333 -3766.10426 2125.16830 17.64979 2463.06177 DYNA INTERN> 690.80621 944.34789 0.00000 368.29917 287.59077 DYNA EXTERN> -1857.52961 -3729.80594 0.00000 -2552.54300 0.00000 DYNA PRESS> 0.00000 -1642.04118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904800 UPDECI: Nonbond update at step 904820 UPDECI: Nonbond update at step 904840 UPDECI: Nonbond update at step 904860 UPDECI: Nonbond update at step 904880 DYNA> 904900 1809.80000 -3785.86535 2058.76016 -5844.62551 301.73736 DYNA PROP> 21.01857 -3764.35130 2116.49025 21.51405 2748.23116 DYNA INTERN> 675.45592 903.44482 0.00000 351.53200 320.99486 DYNA EXTERN> -1814.87725 -3724.32339 0.00000 -2556.85246 0.00000 DYNA PRESS> 0.00000 -1832.15410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 904900 UPDECI: Nonbond update at step 904920 UPDECI: Nonbond update at step 904940 UPDECI: Nonbond update at step 904960 UPDECI: Nonbond update at step 904980 DYNA> 905000 1810.00000 -3783.25948 2017.99614 -5801.25562 295.76288 DYNA PROP> 21.68662 -3765.01345 2078.09397 18.24603 2036.73909 DYNA INTERN> 688.47164 948.90683 0.00000 366.61105 316.28953 DYNA EXTERN> -1817.01926 -3728.78014 0.00000 -2575.73528 0.00000 DYNA PRESS> 0.00000 -1357.82606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1810.00000 -3783.91117 2042.21526 -5826.12643 299.31250 AVER PROP> 21.49430 -3764.09275 2101.66608 19.81842 2027.87014 AVER INTERN> 680.84218 941.93831 0.00000 369.73729 304.88185 AVER EXTERN> -1839.43947 -3741.93096 0.00000 -2542.15561 0.00000 AVER PRESS> 0.00000 -1351.91343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1810.00000 1.28969 23.27666 23.90830 3.41149 FLUC PROP> 0.21749 0.78950 22.65525 1.13518 773.92208 FLUC INTERN> 17.01529 18.99948 0.00000 11.44312 12.67966 FLUC EXTERN> 25.19158 18.50426 0.00000 11.73938 0.00000 FLUC PRESS> 0.00000 515.94805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.50729634E-04 5.50729634E-04 E AT STEP 0 : -3764.3684 -3764.3684 CORR. COEFFICIENT : 0.20137077 0.20137077 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 905000 1810.00000 -3783.25948 2017.99614 -5801.25562 295.76288 DYNA PROP> 21.68662 -3763.53695 2078.09397 19.72253 2036.73909 DYNA INTERN> 688.47164 948.90683 0.00000 366.61105 316.28953 DYNA EXTERN> -1817.01926 -3728.78014 0.00000 -2575.73528 0.00000 DYNA PRESS> 0.00000 -1357.82606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905000 UPDECI: Nonbond update at step 905020 UPDECI: Nonbond update at step 905040 UPDECI: Nonbond update at step 905060 UPDECI: Nonbond update at step 905080 DYNA> 905100 1810.20000 -3785.66385 2043.28901 -5828.95286 299.46987 DYNA PROP> 21.22299 -3765.33117 2102.00415 20.33268 1297.28780 DYNA INTERN> 673.53197 974.79004 0.00000 363.47237 309.16923 DYNA EXTERN> -1798.61640 -3783.83434 0.00000 -2567.46572 0.00000 DYNA PRESS> 0.00000 -864.85853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905100 UPDECI: Nonbond update at step 905120 UPDECI: Nonbond update at step 905140 UPDECI: Nonbond update at step 905160 UPDECI: Nonbond update at step 905180 DYNA> 905200 1810.40000 -3784.69034 2035.99479 -5820.68513 298.40081 DYNA PROP> 21.46995 -3764.14957 2094.60184 20.54077 2057.10474 DYNA INTERN> 685.28680 977.33258 0.00000 371.56411 281.41106 DYNA EXTERN> -1844.07255 -3726.99735 0.00000 -2565.20978 0.00000 DYNA PRESS> 0.00000 -1371.40316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 905200 1810.40000 -3784.69034 2035.99479 -5820.68513 298.40081 DYNA PROP> 21.46995 -3757.43347 2094.60184 27.25687 2057.10474 DYNA INTERN> 685.28680 977.33258 0.00000 371.56411 281.41106 DYNA EXTERN> -1844.07255 -3726.99735 0.00000 -2565.20978 0.00000 DYNA PRESS> 0.00000 -1371.40316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905200 UPDECI: Nonbond update at step 905220 UPDECI: Nonbond update at step 905240 UPDECI: Nonbond update at step 905260 UPDECI: Nonbond update at step 905280 DYNA> 905300 1810.60000 -3783.82534 2030.17642 -5814.00176 297.54806 DYNA PROP> 21.23042 -3764.14750 2087.96336 19.67783 1617.78173 DYNA INTERN> 676.66396 946.41501 0.00000 379.56223 300.49364 DYNA EXTERN> -1837.64221 -3713.62977 0.00000 -2565.86462 0.00000 DYNA PRESS> 0.00000 -1078.52115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905300 UPDECI: Nonbond update at step 905320 UPDECI: Nonbond update at step 905340 UPDECI: Nonbond update at step 905360 UPDECI: Nonbond update at step 905380 DYNA> 905400 1810.80000 -3782.71848 2048.12548 -5830.84396 300.17872 DYNA PROP> 21.27133 -3763.76918 2106.38695 18.94930 3706.35005 DYNA INTERN> 676.30316 911.22195 0.00000 375.75750 309.91363 DYNA EXTERN> -1841.35037 -3696.50047 0.00000 -2566.18937 0.00000 DYNA PRESS> 0.00000 -2470.90003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 905400 1810.80000 -3782.71848 2048.12548 -5830.84396 300.17872 DYNA PROP> 21.27133 -3767.97418 2106.38695 14.74430 3706.35005 DYNA INTERN> 676.30316 911.22195 0.00000 375.75750 309.91363 DYNA EXTERN> -1841.35037 -3696.50047 0.00000 -2566.18937 0.00000 DYNA PRESS> 0.00000 -2470.90003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905400 UPDECI: Nonbond update at step 905420 UPDECI: Nonbond update at step 905440 UPDECI: Nonbond update at step 905460 UPDECI: Nonbond update at step 905480 DYNA> 905500 1811.00000 -3783.07166 2019.84867 -5802.92033 296.03439 DYNA PROP> 21.23239 -3763.70576 2078.12944 19.36590 3644.39591 DYNA INTERN> 699.49394 911.26890 0.00000 391.54284 300.88744 DYNA EXTERN> -1853.13420 -3690.42510 0.00000 -2562.55415 0.00000 DYNA PRESS> 0.00000 -2429.59727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905500 UPDECI: Nonbond update at step 905520 UPDECI: Nonbond update at step 905540 UPDECI: Nonbond update at step 905560 UPDECI: Nonbond update at step 905580 DYNA> 905600 1811.20000 -3784.32789 2082.80703 -5867.13492 305.26174 DYNA PROP> 20.83773 -3762.22992 2138.54841 22.09797 698.46943 DYNA INTERN> 633.71739 980.00166 0.00000 351.76838 288.90038 DYNA EXTERN> -1868.98697 -3715.14429 0.00000 -2537.39147 0.00000 DYNA PRESS> 0.00000 -465.64629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 905600 1811.20000 -3784.32789 2082.80703 -5867.13492 305.26174 DYNA PROP> 20.83773 -3763.64203 2138.54841 20.68586 698.46943 DYNA INTERN> 633.71739 980.00166 0.00000 351.76838 288.90038 DYNA EXTERN> -1868.98697 -3715.14429 0.00000 -2537.39147 0.00000 DYNA PRESS> 0.00000 -465.64629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905600 UPDECI: Nonbond update at step 905620 UPDECI: Nonbond update at step 905640 UPDECI: Nonbond update at step 905660 UPDECI: Nonbond update at step 905680 DYNA> 905700 1811.40000 -3780.44504 2015.11322 -5795.55826 295.34035 DYNA PROP> 21.73781 -3762.12957 2075.10392 18.31547 2719.85520 DYNA INTERN> 710.59032 934.11396 0.00000 378.97736 308.37395 DYNA EXTERN> -1860.99295 -3742.32157 0.00000 -2524.29932 0.00000 DYNA PRESS> 0.00000 -1813.23680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905700 UPDECI: Nonbond update at step 905720 UPDECI: Nonbond update at step 905740 UPDECI: Nonbond update at step 905760 UPDECI: Nonbond update at step 905780 DYNA> 905800 1811.60000 -3782.87806 2042.55495 -5825.43300 299.36228 DYNA PROP> 21.35182 -3762.35077 2100.53007 20.52728 1768.78408 DYNA INTERN> 687.27476 948.84871 0.00000 382.22348 286.35110 DYNA EXTERN> -1874.63501 -3732.38480 0.00000 -2523.11124 0.00000 DYNA PRESS> 0.00000 -1179.18939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 905800 1811.60000 -3782.87806 2042.55495 -5825.43300 299.36228 DYNA PROP> 21.35182 -3764.57034 2100.53007 18.30772 1768.78408 DYNA INTERN> 687.27476 948.84871 0.00000 382.22348 286.35110 DYNA EXTERN> -1874.63501 -3732.38480 0.00000 -2523.11124 0.00000 DYNA PRESS> 0.00000 -1179.18939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905800 UPDECI: Nonbond update at step 905820 UPDECI: Nonbond update at step 905840 UPDECI: Nonbond update at step 905860 UPDECI: Nonbond update at step 905880 DYNA> 905900 1811.80000 -3782.38479 2017.17765 -5799.56244 295.64292 DYNA PROP> 21.34801 -3762.35838 2075.60463 20.02641 2743.15792 DYNA INTERN> 681.25829 930.92550 0.00000 369.22468 314.83032 DYNA EXTERN> -1852.57836 -3715.25347 0.00000 -2527.96940 0.00000 DYNA PRESS> 0.00000 -1828.77195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 905900 UPDECI: Nonbond update at step 905920 UPDECI: Nonbond update at step 905940 UPDECI: Nonbond update at step 905960 UPDECI: Nonbond update at step 905980 DYNA> 906000 1812.00000 -3781.61572 2056.23860 -5837.85432 301.36780 DYNA PROP> 21.40564 -3761.84396 2115.24996 19.77176 972.58025 DYNA INTERN> 681.90957 910.91330 0.00000 359.78091 302.29151 DYNA EXTERN> -1852.73985 -3719.70487 0.00000 -2520.30488 0.00000 DYNA PRESS> 0.00000 -648.38683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1812.00000 -3782.92125 2040.19850 -5823.11975 299.01692 AVER PROP> 21.36097 -3763.36785 2098.85855 19.55341 2162.56898 AVER INTERN> 676.04391 943.23197 0.00000 369.78548 301.97847 AVER EXTERN> -1844.50737 -3719.73320 0.00000 -2549.91901 0.00000 AVER PRESS> 0.00000 -1441.71265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1812.00000 1.48182 22.94169 23.63136 3.36239 FLUC PROP> 0.21764 1.02406 22.37408 1.11874 837.99073 FLUC INTERN> 17.54097 21.75686 0.00000 12.80792 12.23545 FLUC EXTERN> 25.21756 22.80963 0.00000 20.01984 0.00000 FLUC PRESS> 0.00000 558.66049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.26636127E-03 3.26636127E-03 E AT STEP 0 : -3765.0027 -3765.0027 CORR. COEFFICIENT : 0.92076125 0.92076125 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 906000 1812.00000 -3781.61572 2056.23860 -5837.85432 301.36780 DYNA PROP> 21.40564 -3761.53892 2115.24996 20.07680 972.58025 DYNA INTERN> 681.90957 910.91330 0.00000 359.78091 302.29151 DYNA EXTERN> -1852.73985 -3719.70487 0.00000 -2520.30488 0.00000 DYNA PRESS> 0.00000 -648.38683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906000 UPDECI: Nonbond update at step 906020 UPDECI: Nonbond update at step 906040 UPDECI: Nonbond update at step 906060 UPDECI: Nonbond update at step 906080 DYNA> 906100 1812.20000 -3782.67082 2036.82897 -5819.49980 298.52307 DYNA PROP> 21.28661 -3762.32345 2095.31616 20.34737 2753.52136 DYNA INTERN> 656.88109 912.73865 0.00000 381.49985 316.51388 DYNA EXTERN> -1846.07744 -3718.97129 0.00000 -2522.08454 0.00000 DYNA PRESS> 0.00000 -1835.68091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906100 UPDECI: Nonbond update at step 906120 UPDECI: Nonbond update at step 906140 UPDECI: Nonbond update at step 906160 UPDECI: Nonbond update at step 906180 DYNA> 906200 1812.40000 -3781.00590 2004.53238 -5785.53828 293.78960 DYNA PROP> 21.34446 -3761.72685 2063.20109 19.27905 771.79475 DYNA INTERN> 680.93135 935.10754 0.00000 374.12217 306.61673 DYNA EXTERN> -1859.11821 -3691.28751 0.00000 -2531.91036 0.00000 DYNA PRESS> 0.00000 -514.52983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 906200 1812.40000 -3781.00590 2004.53238 -5785.53828 293.78960 DYNA PROP> 21.34446 -3753.78263 2063.20109 27.22328 771.79475 DYNA INTERN> 680.93135 935.10754 0.00000 374.12217 306.61673 DYNA EXTERN> -1859.11821 -3691.28751 0.00000 -2531.91036 0.00000 DYNA PRESS> 0.00000 -514.52983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906200 UPDECI: Nonbond update at step 906220 UPDECI: Nonbond update at step 906240 UPDECI: Nonbond update at step 906260 UPDECI: Nonbond update at step 906280 DYNA> 906300 1812.60000 -3782.23533 2086.25377 -5868.48909 305.76690 DYNA PROP> 20.97922 -3761.93996 2143.39148 20.29537 715.81769 DYNA INTERN> 649.99462 936.87743 0.00000 370.59564 292.12578 DYNA EXTERN> -1860.83204 -3733.12630 0.00000 -2524.12422 0.00000 DYNA PRESS> 0.00000 -477.21179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906300 UPDECI: Nonbond update at step 906320 UPDECI: Nonbond update at step 906340 UPDECI: Nonbond update at step 906360 UPDECI: Nonbond update at step 906380 DYNA> 906400 1812.80000 -3779.76290 1998.51777 -5778.28068 292.90808 DYNA PROP> 21.33596 -3761.52442 2057.49137 18.23848 2452.55277 DYNA INTERN> 674.66279 980.18545 0.00000 380.47647 326.87678 DYNA EXTERN> -1881.18568 -3736.86431 0.00000 -2522.43220 0.00000 DYNA PRESS> 0.00000 -1635.03518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 906400 1812.80000 -3779.76290 1998.51777 -5778.28068 292.90808 DYNA PROP> 21.33596 -3749.87351 2057.49137 29.88940 2452.55277 DYNA INTERN> 674.66279 980.18545 0.00000 380.47647 326.87678 DYNA EXTERN> -1881.18568 -3736.86431 0.00000 -2522.43220 0.00000 DYNA PRESS> 0.00000 -1635.03518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906400 UPDECI: Nonbond update at step 906420 UPDECI: Nonbond update at step 906440 UPDECI: Nonbond update at step 906460 UPDECI: Nonbond update at step 906480 DYNA> 906500 1813.00000 -3780.90558 2050.43140 -5831.33698 300.51668 DYNA PROP> 21.27344 -3761.31198 2108.29423 19.59360 217.28219 DYNA INTERN> 657.74236 958.86340 0.00000 366.22946 307.07783 DYNA EXTERN> -1875.89318 -3727.20655 0.00000 -2518.15032 0.00000 DYNA PRESS> 0.00000 -144.85480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906500 UPDECI: Nonbond update at step 906520 UPDECI: Nonbond update at step 906540 UPDECI: Nonbond update at step 906560 UPDECI: Nonbond update at step 906580 DYNA> 906600 1813.20000 -3783.36079 2065.85999 -5849.22078 302.77793 DYNA PROP> 20.77537 -3762.04635 2121.63389 21.31443 1951.40423 DYNA INTERN> 656.75362 901.72580 0.00000 374.25011 296.06094 DYNA EXTERN> -1848.50361 -3707.25407 0.00000 -2522.25357 0.00000 DYNA PRESS> 0.00000 -1300.93616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 906600 1813.20000 -3783.36079 2065.85999 -5849.22078 302.77793 DYNA PROP> 20.77537 -3764.51803 2121.63389 18.84276 1951.40423 DYNA INTERN> 656.75362 901.72580 0.00000 374.25011 296.06094 DYNA EXTERN> -1848.50361 -3707.25407 0.00000 -2522.25357 0.00000 DYNA PRESS> 0.00000 -1300.93616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906600 UPDECI: Nonbond update at step 906620 UPDECI: Nonbond update at step 906640 UPDECI: Nonbond update at step 906660 UPDECI: Nonbond update at step 906680 DYNA> 906700 1813.40000 -3778.69161 1994.04396 -5772.73557 292.25239 DYNA PROP> 21.52530 -3761.99461 2054.21781 16.69700 2221.39390 DYNA INTERN> 686.88260 951.06701 0.00000 386.78299 305.98303 DYNA EXTERN> -1845.76279 -3721.09485 0.00000 -2536.59356 0.00000 DYNA PRESS> 0.00000 -1480.92927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906700 UPDECI: Nonbond update at step 906720 UPDECI: Nonbond update at step 906740 UPDECI: Nonbond update at step 906760 UPDECI: Nonbond update at step 906780 DYNA> 906800 1813.60000 -3782.96165 2081.11039 -5864.07205 305.01307 DYNA PROP> 20.93398 -3761.57975 2137.26392 21.38190 2464.30329 DYNA INTERN> 642.72948 925.71867 0.00000 356.67181 285.94720 DYNA EXTERN> -1813.18551 -3727.48064 0.00000 -2534.47305 0.00000 DYNA PRESS> 0.00000 -1642.86886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 906800 1813.60000 -3782.96165 2081.11039 -5864.07205 305.01307 DYNA PROP> 20.93398 -3759.73818 2137.26392 23.22347 2464.30329 DYNA INTERN> 642.72948 925.71867 0.00000 356.67181 285.94720 DYNA EXTERN> -1813.18551 -3727.48064 0.00000 -2534.47305 0.00000 DYNA PRESS> 0.00000 -1642.86886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906800 UPDECI: Nonbond update at step 906820 UPDECI: Nonbond update at step 906840 UPDECI: Nonbond update at step 906860 UPDECI: Nonbond update at step 906880 DYNA> 906900 1813.80000 -3781.98856 2052.19598 -5834.18454 300.77530 DYNA PROP> 20.99742 -3761.62972 2109.38104 20.35884 2795.53386 DYNA INTERN> 657.85622 945.98687 0.00000 350.11375 302.38140 DYNA EXTERN> -1815.19581 -3720.99762 0.00000 -2554.32935 0.00000 DYNA PRESS> 0.00000 -1863.68924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 906900 UPDECI: Nonbond update at step 906920 UPDECI: Nonbond update at step 906940 UPDECI: Nonbond update at step 906960 UPDECI: Nonbond update at step 906980 DYNA> 907000 1814.00000 -3782.24131 2053.51938 -5835.76068 300.96926 DYNA PROP> 20.99212 -3762.04607 2110.46448 20.19524 1214.56072 DYNA INTERN> 651.09784 960.55309 0.00000 346.26485 304.33592 DYNA EXTERN> -1834.75769 -3709.13502 0.00000 -2554.11968 0.00000 DYNA PRESS> 0.00000 -809.70714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1814.00000 -3781.17829 2039.57486 -5820.75315 298.92551 AVER PROP> 21.25805 -3761.79089 2097.73965 19.38740 2050.63838 AVER INTERN> 672.95794 940.92697 0.00000 370.13665 305.17426 AVER EXTERN> -1853.88289 -3724.39223 0.00000 -2531.67384 0.00000 AVER PRESS> 0.00000 -1367.09225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1814.00000 1.16916 25.29512 25.89736 3.70732 FLUC PROP> 0.21890 0.45893 24.64629 1.14977 881.13337 FLUC INTERN> 17.90102 21.18227 0.00000 12.36864 12.66195 FLUC EXTERN> 21.91520 17.86954 0.00000 12.45036 0.00000 FLUC PRESS> 0.00000 587.42225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.25158739E-04 2.25158739E-04 E AT STEP 0 : -3761.9036 -3761.9036 CORR. COEFFICIENT : 0.14162993 0.14162993 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 907000 1814.00000 -3782.24131 2053.51938 -5835.76068 300.96926 DYNA PROP> 20.99212 -3768.14505 2110.46448 14.09626 1214.56072 DYNA INTERN> 651.09784 960.55309 0.00000 346.26485 304.33592 DYNA EXTERN> -1834.75769 -3709.13502 0.00000 -2554.11968 0.00000 DYNA PRESS> 0.00000 -809.70714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907000 UPDECI: Nonbond update at step 907020 UPDECI: Nonbond update at step 907040 UPDECI: Nonbond update at step 907060 UPDECI: Nonbond update at step 907080 DYNA> 907100 1814.20000 -3781.97169 2050.34354 -5832.31522 300.50380 DYNA PROP> 21.11399 -3762.21454 2107.78011 19.75715 3067.73085 DYNA INTERN> 688.91130 937.40742 0.00000 376.03630 296.99024 DYNA EXTERN> -1843.97417 -3729.28120 0.00000 -2558.40512 0.00000 DYNA PRESS> 0.00000 -2045.15390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907100 UPDECI: Nonbond update at step 907120 UPDECI: Nonbond update at step 907140 UPDECI: Nonbond update at step 907160 UPDECI: Nonbond update at step 907180 DYNA> 907200 1814.40000 -3781.24239 1997.84338 -5779.08577 292.80924 DYNA PROP> 21.23193 -3762.39054 2055.47251 18.85185 2131.30206 DYNA INTERN> 669.84217 943.76372 0.00000 390.64325 282.19137 DYNA EXTERN> -1816.26053 -3694.24442 0.00000 -2555.02132 0.00000 DYNA PRESS> 0.00000 -1420.86804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 907200 1814.40000 -3781.24239 1997.84338 -5779.08577 292.80924 DYNA PROP> 21.23193 -3761.71579 2055.47251 19.52659 2131.30206 DYNA INTERN> 669.84217 943.76372 0.00000 390.64325 282.19137 DYNA EXTERN> -1816.26053 -3694.24442 0.00000 -2555.02132 0.00000 DYNA PRESS> 0.00000 -1420.86804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907200 UPDECI: Nonbond update at step 907220 UPDECI: Nonbond update at step 907240 UPDECI: Nonbond update at step 907260 UPDECI: Nonbond update at step 907280 DYNA> 907300 1814.60000 -3781.70777 2026.11208 -5807.81985 296.95237 DYNA PROP> 20.98859 -3762.23606 2083.48858 19.47171 2454.21059 DYNA INTERN> 684.44928 917.71741 0.00000 388.65306 306.50809 DYNA EXTERN> -1850.79208 -3709.42540 0.00000 -2544.93021 0.00000 DYNA PRESS> 0.00000 -1636.14040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907300 UPDECI: Nonbond update at step 907320 UPDECI: Nonbond update at step 907340 UPDECI: Nonbond update at step 907360 UPDECI: Nonbond update at step 907380 DYNA> 907400 1814.80000 -3781.39588 2029.08138 -5810.47726 297.38756 DYNA PROP> 21.34247 -3762.15516 2086.96930 19.24071 1884.58269 DYNA INTERN> 696.57949 935.72102 0.00000 361.68606 297.23120 DYNA EXTERN> -1849.21038 -3699.77716 0.00000 -2552.70749 0.00000 DYNA PRESS> 0.00000 -1256.38846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 907400 1814.80000 -3781.39588 2029.08138 -5810.47726 297.38756 DYNA PROP> 21.34247 -3760.29775 2086.96930 21.09812 1884.58269 DYNA INTERN> 696.57949 935.72102 0.00000 361.68606 297.23120 DYNA EXTERN> -1849.21038 -3699.77716 0.00000 -2552.70749 0.00000 DYNA PRESS> 0.00000 -1256.38846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907400 UPDECI: Nonbond update at step 907420 UPDECI: Nonbond update at step 907440 UPDECI: Nonbond update at step 907460 UPDECI: Nonbond update at step 907480 DYNA> 907500 1815.00000 -3779.89173 2024.69945 -5804.59118 296.74534 DYNA PROP> 21.55601 -3761.96811 2084.11753 17.92362 4073.33788 DYNA INTERN> 675.68254 963.24899 0.00000 373.09888 284.23174 DYNA EXTERN> -1845.54868 -3698.70263 0.00000 -2556.60202 0.00000 DYNA PRESS> 0.00000 -2715.55859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907500 UPDECI: Nonbond update at step 907520 UPDECI: Nonbond update at step 907540 UPDECI: Nonbond update at step 907560 UPDECI: Nonbond update at step 907580 DYNA> 907600 1815.20000 -3779.41729 2026.77382 -5806.19110 297.04936 DYNA PROP> 21.43575 -3761.20931 2086.29437 18.20798 2744.36207 DYNA INTERN> 696.78468 950.57466 0.00000 377.06115 288.27461 DYNA EXTERN> -1863.06193 -3704.39804 0.00000 -2551.42624 0.00000 DYNA PRESS> 0.00000 -1829.57471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 907600 1815.20000 -3779.41729 2026.77382 -5806.19110 297.04936 DYNA PROP> 21.43575 -3753.75830 2086.29437 25.65899 2744.36207 DYNA INTERN> 696.78468 950.57466 0.00000 377.06115 288.27461 DYNA EXTERN> -1863.06193 -3704.39804 0.00000 -2551.42624 0.00000 DYNA PRESS> 0.00000 -1829.57471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907600 UPDECI: Nonbond update at step 907620 UPDECI: Nonbond update at step 907640 UPDECI: Nonbond update at step 907660 UPDECI: Nonbond update at step 907680 DYNA> 907700 1815.40000 -3783.03748 2058.77914 -5841.81662 301.74015 DYNA PROP> 20.65280 -3760.69892 2114.31774 22.33856 2687.95114 DYNA INTERN> 655.34014 916.56255 0.00000 374.68673 304.28770 DYNA EXTERN> -1820.70531 -3729.35043 0.00000 -2542.63801 0.00000 DYNA PRESS> 0.00000 -1791.96743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907700 UPDECI: Nonbond update at step 907720 UPDECI: Nonbond update at step 907740 UPDECI: Nonbond update at step 907760 UPDECI: Nonbond update at step 907780 DYNA> 907800 1815.60000 -3778.68054 2001.16677 -5779.84731 293.29632 DYNA PROP> 21.62745 -3761.69467 2061.04842 16.98587 1566.45152 DYNA INTERN> 701.10926 923.74872 0.00000 371.96014 314.91340 DYNA EXTERN> -1853.30692 -3693.45974 0.00000 -2544.81219 0.00000 DYNA PRESS> 0.00000 -1044.30101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 907800 1815.60000 -3778.68054 2001.16677 -5779.84731 293.29632 DYNA PROP> 21.62745 -3758.64826 2061.04842 20.03228 1566.45152 DYNA INTERN> 701.10926 923.74872 0.00000 371.96014 314.91340 DYNA EXTERN> -1853.30692 -3693.45974 0.00000 -2544.81219 0.00000 DYNA PRESS> 0.00000 -1044.30101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907800 UPDECI: Nonbond update at step 907820 UPDECI: Nonbond update at step 907840 UPDECI: Nonbond update at step 907860 UPDECI: Nonbond update at step 907880 DYNA> 907900 1815.80000 -3782.09737 2033.95200 -5816.04937 298.10141 DYNA PROP> 21.22724 -3762.51142 2091.81407 19.58595 1835.45773 DYNA INTERN> 673.88726 926.54949 0.00000 382.31214 310.86363 DYNA EXTERN> -1841.62800 -3724.52883 0.00000 -2543.50505 0.00000 DYNA PRESS> 0.00000 -1223.63849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 907900 UPDECI: Nonbond update at step 907920 UPDECI: Nonbond update at step 907940 UPDECI: Nonbond update at step 907960 UPDECI: Nonbond update at step 907980 DYNA> 908000 1816.00000 -3780.51682 1998.25231 -5778.76913 292.86917 DYNA PROP> 21.57755 -3763.44934 2057.96053 17.06747 2477.72306 DYNA INTERN> 676.44007 941.85016 0.00000 367.53973 325.55677 DYNA EXTERN> -1828.38060 -3690.19153 0.00000 -2571.58375 0.00000 DYNA PRESS> 0.00000 -1651.81537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1816.00000 -3781.23231 2032.12420 -5813.35651 297.83353 AVER PROP> 21.23107 -3761.96255 2089.93446 19.26976 2065.93809 AVER INTERN> 673.97307 932.61198 0.00000 375.75972 301.15132 AVER EXTERN> -1834.78676 -3713.14987 0.00000 -2548.91595 0.00000 AVER PRESS> 0.00000 -1377.29206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1816.00000 1.25124 22.22118 22.84464 3.25680 FLUC PROP> 0.23661 0.60683 21.57866 1.23085 786.36717 FLUC INTERN> 17.49482 21.62448 0.00000 12.65795 11.05912 FLUC EXTERN> 16.17433 15.79740 0.00000 6.74308 0.00000 FLUC PRESS> 0.00000 524.24478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.19053955E-04 5.19053955E-04 E AT STEP 0 : -3762.2223 -3762.2223 CORR. COEFFICIENT : 0.24691867 0.24691867 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 908000 1816.00000 -3780.51682 1998.25231 -5778.76913 292.86917 DYNA PROP> 21.57755 -3761.99899 2057.96053 18.51782 2477.72306 DYNA INTERN> 676.44007 941.85016 0.00000 367.53973 325.55677 DYNA EXTERN> -1828.38060 -3690.19153 0.00000 -2571.58375 0.00000 DYNA PRESS> 0.00000 -1651.81537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908000 UPDECI: Nonbond update at step 908020 UPDECI: Nonbond update at step 908040 UPDECI: Nonbond update at step 908060 UPDECI: Nonbond update at step 908080 DYNA> 908100 1816.20000 -3783.96100 1999.36849 -5783.32949 293.03276 DYNA PROP> 21.13736 -3764.22116 2056.50942 19.73984 2416.41497 DYNA INTERN> 676.00263 929.65992 0.00000 388.03334 309.95087 DYNA EXTERN> -1795.32259 -3714.25461 0.00000 -2577.39904 0.00000 DYNA PRESS> 0.00000 -1610.94331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908100 UPDECI: Nonbond update at step 908120 UPDECI: Nonbond update at step 908140 UPDECI: Nonbond update at step 908160 UPDECI: Nonbond update at step 908180 DYNA> 908200 1816.40000 -3782.11474 2022.64583 -5804.76057 296.44435 DYNA PROP> 21.18555 -3763.52184 2080.31576 18.59290 1257.86507 DYNA INTERN> 661.49350 946.15172 0.00000 366.16889 309.41801 DYNA EXTERN> -1814.13359 -3690.21623 0.00000 -2583.64287 0.00000 DYNA PRESS> 0.00000 -838.57671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 908200 1816.40000 -3782.11474 2022.64583 -5804.76057 296.44435 DYNA PROP> 21.18555 -3757.98703 2080.31576 24.12772 1257.86507 DYNA INTERN> 661.49350 946.15172 0.00000 366.16889 309.41801 DYNA EXTERN> -1814.13359 -3690.21623 0.00000 -2583.64287 0.00000 DYNA PRESS> 0.00000 -838.57671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908200 UPDECI: Nonbond update at step 908220 UPDECI: Nonbond update at step 908240 UPDECI: Nonbond update at step 908260 UPDECI: Nonbond update at step 908280 DYNA> 908300 1816.60000 -3783.09805 2011.54587 -5794.64392 294.81751 DYNA PROP> 20.95449 -3763.62726 2067.96511 19.47079 2735.57093 DYNA INTERN> 655.62128 924.90663 0.00000 364.68212 313.73163 DYNA EXTERN> -1779.49058 -3697.83046 0.00000 -2576.26454 0.00000 DYNA PRESS> 0.00000 -1823.71396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908300 UPDECI: Nonbond update at step 908320 UPDECI: Nonbond update at step 908340 UPDECI: Nonbond update at step 908360 UPDECI: Nonbond update at step 908380 DYNA> 908400 1816.80000 -3782.54760 2024.85160 -5807.39920 296.76763 DYNA PROP> 21.12751 -3763.39505 2081.96447 19.15255 3429.00598 DYNA INTERN> 686.85847 935.38026 0.00000 383.53870 295.58459 DYNA EXTERN> -1814.30965 -3711.02703 0.00000 -2583.42454 0.00000 DYNA PRESS> 0.00000 -2286.00398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 908400 1816.80000 -3782.54760 2024.85160 -5807.39920 296.76763 DYNA PROP> 21.12751 -3763.00551 2081.96447 19.54209 3429.00598 DYNA INTERN> 686.85847 935.38026 0.00000 383.53870 295.58459 DYNA EXTERN> -1814.30965 -3711.02703 0.00000 -2583.42454 0.00000 DYNA PRESS> 0.00000 -2286.00398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908400 UPDECI: Nonbond update at step 908420 UPDECI: Nonbond update at step 908440 UPDECI: Nonbond update at step 908460 UPDECI: Nonbond update at step 908480 DYNA> 908500 1817.00000 -3782.09517 2017.38347 -5799.47864 295.67309 DYNA PROP> 21.21499 -3762.96989 2074.64938 19.12528 743.10815 DYNA INTERN> 657.97269 924.40500 0.00000 392.43295 293.95894 DYNA EXTERN> -1796.37369 -3697.55035 0.00000 -2574.32418 0.00000 DYNA PRESS> 0.00000 -495.40543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908500 UPDECI: Nonbond update at step 908520 UPDECI: Nonbond update at step 908540 UPDECI: Nonbond update at step 908560 UPDECI: Nonbond update at step 908580 DYNA> 908600 1817.20000 -3779.84837 2024.31726 -5804.16563 296.68932 DYNA PROP> 21.49464 -3761.96962 2083.08605 17.87875 1945.66780 DYNA INTERN> 690.00951 943.33521 0.00000 375.69391 297.73349 DYNA EXTERN> -1833.50714 -3719.61708 0.00000 -2557.81353 0.00000 DYNA PRESS> 0.00000 -1297.11186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 908600 1817.20000 -3779.84837 2024.31726 -5804.16563 296.68932 DYNA PROP> 21.49464 -3754.05700 2083.08605 25.79137 1945.66780 DYNA INTERN> 690.00951 943.33521 0.00000 375.69391 297.73349 DYNA EXTERN> -1833.50714 -3719.61708 0.00000 -2557.81353 0.00000 DYNA PRESS> 0.00000 -1297.11186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908600 UPDECI: Nonbond update at step 908620 UPDECI: Nonbond update at step 908640 UPDECI: Nonbond update at step 908660 UPDECI: Nonbond update at step 908680 DYNA> 908700 1817.40000 -3782.31102 2047.07314 -5829.38416 300.02448 DYNA PROP> 20.99455 -3762.11055 2103.33322 20.20047 2105.54948 DYNA INTERN> 674.84275 912.81527 0.00000 368.80250 302.53101 DYNA EXTERN> -1805.07368 -3723.82421 0.00000 -2559.47780 0.00000 DYNA PRESS> 0.00000 -1403.69966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908700 UPDECI: Nonbond update at step 908720 UPDECI: Nonbond update at step 908740 UPDECI: Nonbond update at step 908760 UPDECI: Nonbond update at step 908780 DYNA> 908800 1817.60000 -3780.95868 2010.67992 -5791.63860 294.69060 DYNA PROP> 20.97543 -3762.15299 2067.87842 18.80569 2645.20170 DYNA INTERN> 665.16002 945.29214 0.00000 360.97346 317.29497 DYNA EXTERN> -1800.06263 -3724.36562 0.00000 -2555.93093 0.00000 DYNA PRESS> 0.00000 -1763.46780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 908800 1817.60000 -3780.95868 2010.67992 -5791.63860 294.69060 DYNA PROP> 20.97543 -3760.19509 2067.87842 20.76359 2645.20170 DYNA INTERN> 665.16002 945.29214 0.00000 360.97346 317.29497 DYNA EXTERN> -1800.06263 -3724.36562 0.00000 -2555.93093 0.00000 DYNA PRESS> 0.00000 -1763.46780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908800 UPDECI: Nonbond update at step 908820 UPDECI: Nonbond update at step 908840 UPDECI: Nonbond update at step 908860 UPDECI: Nonbond update at step 908880 DYNA> 908900 1817.80000 -3782.73312 2021.70640 -5804.43953 296.30667 DYNA PROP> 20.67772 -3761.81601 2076.94317 20.91711 1061.97824 DYNA INTERN> 653.33843 915.50988 0.00000 406.37203 314.62723 DYNA EXTERN> -1824.47151 -3713.06768 0.00000 -2556.74790 0.00000 DYNA PRESS> 0.00000 -707.98549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 908900 UPDECI: Nonbond update at step 908920 UPDECI: Nonbond update at step 908940 UPDECI: Nonbond update at step 908960 UPDECI: Nonbond update at step 908980 DYNA> 909000 1818.00000 -3781.74064 2052.58812 -5834.32875 300.83277 DYNA PROP> 21.10572 -3762.12201 2109.04217 19.61862 1318.28348 DYNA INTERN> 664.98137 927.80627 0.00000 385.84765 300.39503 DYNA EXTERN> -1821.31053 -3727.77091 0.00000 -2564.27765 0.00000 DYNA PRESS> 0.00000 -878.85566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1818.00000 -3782.02837 2026.35102 -5808.37939 296.98739 AVER PROP> 21.13552 -3762.97656 2083.50355 19.05181 2139.08068 AVER INTERN> 666.28603 930.72097 0.00000 373.96285 308.23455 AVER EXTERN> -1804.21133 -3713.41911 0.00000 -2569.95336 0.00000 AVER PRESS> 0.00000 -1426.05379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1818.00000 1.39181 25.39725 25.97831 3.72229 FLUC PROP> 0.22238 0.87670 24.80172 1.15274 723.00526 FLUC INTERN> 17.24504 20.08752 0.00000 14.58132 12.01104 FLUC EXTERN> 18.28524 21.36743 0.00000 11.49591 0.00000 FLUC PRESS> 0.00000 482.00351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.80052865E-03 2.80052865E-03 E AT STEP 0 : -3764.3782 -3764.3782 CORR. COEFFICIENT : 0.92213843 0.92213843 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 909000 1818.00000 -3781.74064 2052.58812 -5834.32875 300.83277 DYNA PROP> 21.10572 -3765.87854 2109.04217 15.86210 1318.28348 DYNA INTERN> 664.98137 927.80627 0.00000 385.84765 300.39503 DYNA EXTERN> -1821.31053 -3727.77091 0.00000 -2564.27765 0.00000 DYNA PRESS> 0.00000 -878.85566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909000 UPDECI: Nonbond update at step 909020 UPDECI: Nonbond update at step 909040 UPDECI: Nonbond update at step 909060 UPDECI: Nonbond update at step 909080 DYNA> 909100 1818.20000 -3781.55382 2023.09621 -5804.65003 296.51036 DYNA PROP> 21.18299 -3761.98986 2080.36922 19.56396 1823.52283 DYNA INTERN> 671.30957 913.90625 0.00000 384.41320 311.25419 DYNA EXTERN> -1800.59768 -3709.95267 0.00000 -2574.98289 0.00000 DYNA PRESS> 0.00000 -1215.68188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909100 UPDECI: Nonbond update at step 909120 UPDECI: Nonbond update at step 909140 UPDECI: Nonbond update at step 909160 UPDECI: Nonbond update at step 909180 DYNA> 909200 1818.40000 -3781.13122 2046.38927 -5827.52048 299.92425 DYNA PROP> 21.24668 -3762.92989 2104.43597 18.20132 2449.62124 DYNA INTERN> 664.42323 939.16692 0.00000 387.76696 295.01777 DYNA EXTERN> -1819.74028 -3717.81858 0.00000 -2576.33650 0.00000 DYNA PRESS> 0.00000 -1633.08083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 909200 1818.40000 -3781.13122 2046.38927 -5827.52048 299.92425 DYNA PROP> 21.24668 -3752.87740 2104.43597 28.25381 2449.62124 DYNA INTERN> 664.42323 939.16692 0.00000 387.76696 295.01777 DYNA EXTERN> -1819.74028 -3717.81858 0.00000 -2576.33650 0.00000 DYNA PRESS> 0.00000 -1633.08083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909200 UPDECI: Nonbond update at step 909220 UPDECI: Nonbond update at step 909240 UPDECI: Nonbond update at step 909260 UPDECI: Nonbond update at step 909280 DYNA> 909300 1818.60000 -3780.82506 1974.29392 -5755.11898 289.35777 DYNA PROP> 21.04424 -3762.56280 2031.44579 18.26226 2054.61517 DYNA INTERN> 680.45263 936.89951 0.00000 384.13112 334.21388 DYNA EXTERN> -1814.04406 -3698.69715 0.00000 -2578.07491 0.00000 DYNA PRESS> 0.00000 -1369.74345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909300 UPDECI: Nonbond update at step 909320 UPDECI: Nonbond update at step 909340 UPDECI: Nonbond update at step 909360 UPDECI: Nonbond update at step 909380 DYNA> 909400 1818.80000 -3780.48181 2030.37660 -5810.85842 297.57739 DYNA PROP> 21.04737 -3762.48158 2087.61966 18.00024 2168.08848 DYNA INTERN> 671.74277 941.47469 0.00000 363.53980 303.96247 DYNA EXTERN> -1816.68901 -3702.86274 0.00000 -2572.02639 0.00000 DYNA PRESS> 0.00000 -1445.39232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 909400 1818.80000 -3780.48181 2030.37660 -5810.85842 297.57739 DYNA PROP> 21.04737 -3760.51305 2087.61966 19.96876 2168.08848 DYNA INTERN> 671.74277 941.47469 0.00000 363.53980 303.96247 DYNA EXTERN> -1816.68901 -3702.86274 0.00000 -2572.02639 0.00000 DYNA PRESS> 0.00000 -1445.39232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909400 UPDECI: Nonbond update at step 909420 UPDECI: Nonbond update at step 909440 UPDECI: Nonbond update at step 909460 UPDECI: Nonbond update at step 909480 DYNA> 909500 1819.00000 -3779.16990 1997.25843 -5776.42832 292.72351 DYNA PROP> 21.13577 -3760.79143 2055.03726 18.37847 2813.63590 DYNA INTERN> 654.21610 982.68210 0.00000 373.45373 298.48135 DYNA EXTERN> -1858.45666 -3678.82496 0.00000 -2547.97998 0.00000 DYNA PRESS> 0.00000 -1875.75726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909500 UPDECI: Nonbond update at step 909520 UPDECI: Nonbond update at step 909540 UPDECI: Nonbond update at step 909560 UPDECI: Nonbond update at step 909580 DYNA> 909600 1819.20000 -3780.01692 2054.54505 -5834.56197 301.11959 DYNA PROP> 20.99361 -3761.10475 2111.68636 18.91218 784.71778 DYNA INTERN> 629.96878 921.99855 0.00000 388.27329 325.16397 DYNA EXTERN> -1797.24491 -3757.47299 0.00000 -2545.24866 0.00000 DYNA PRESS> 0.00000 -523.14519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 909600 1819.20000 -3780.01692 2054.54505 -5834.56197 301.11959 DYNA PROP> 20.99361 -3757.38399 2111.68636 22.63293 784.71778 DYNA INTERN> 629.96878 921.99855 0.00000 388.27329 325.16397 DYNA EXTERN> -1797.24491 -3757.47299 0.00000 -2545.24866 0.00000 DYNA PRESS> 0.00000 -523.14519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909600 UPDECI: Nonbond update at step 909620 UPDECI: Nonbond update at step 909640 UPDECI: Nonbond update at step 909660 UPDECI: Nonbond update at step 909680 DYNA> 909700 1819.40000 -3779.25450 2020.86710 -5800.12160 296.18366 DYNA PROP> 21.35136 -3761.08862 2079.00993 18.16588 2100.93325 DYNA INTERN> 688.58565 926.30755 0.00000 370.78089 284.51374 DYNA EXTERN> -1793.89220 -3731.71754 0.00000 -2544.69968 0.00000 DYNA PRESS> 0.00000 -1400.62217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909700 UPDECI: Nonbond update at step 909720 UPDECI: Nonbond update at step 909740 UPDECI: Nonbond update at step 909760 UPDECI: Nonbond update at step 909780 DYNA> 909800 1819.60000 -3780.19654 2059.48301 -5839.67956 301.84331 DYNA PROP> 21.12637 -3761.29447 2116.28754 18.90207 745.10308 DYNA INTERN> 670.92016 909.27017 0.00000 381.87732 297.08419 DYNA EXTERN> -1818.73984 -3721.61874 0.00000 -2558.47281 0.00000 DYNA PRESS> 0.00000 -496.73538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 909800 1819.60000 -3780.19654 2059.48301 -5839.67956 301.84331 DYNA PROP> 21.12637 -3764.28181 2116.28754 15.91473 745.10308 DYNA INTERN> 670.92016 909.27017 0.00000 381.87732 297.08419 DYNA EXTERN> -1818.73984 -3721.61874 0.00000 -2558.47281 0.00000 DYNA PRESS> 0.00000 -496.73538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909800 UPDECI: Nonbond update at step 909820 UPDECI: Nonbond update at step 909840 UPDECI: Nonbond update at step 909860 UPDECI: Nonbond update at step 909880 DYNA> 909900 1819.80000 -3778.33729 2022.66806 -5801.00535 296.44761 DYNA PROP> 21.46108 -3761.05188 2081.79177 17.28541 1757.05157 DYNA INTERN> 653.70617 941.07292 0.00000 370.20079 312.81746 DYNA EXTERN> -1819.22819 -3686.60542 0.00000 -2572.96909 0.00000 DYNA PRESS> 0.00000 -1171.36772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 909900 UPDECI: Nonbond update at step 909920 UPDECI: Nonbond update at step 909940 UPDECI: Nonbond update at step 909960 UPDECI: Nonbond update at step 909980 DYNA> 910000 1820.00000 -3780.31860 2003.70820 -5784.02680 293.66880 DYNA PROP> 21.24974 -3761.12571 2061.05431 19.19289 1900.78292 DYNA INTERN> 657.12096 954.01973 0.00000 412.40338 306.47338 DYNA EXTERN> -1833.82931 -3713.77113 0.00000 -2566.44382 0.00000 DYNA PRESS> 0.00000 -1267.18861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1820.00000 -3780.62256 2030.25939 -5810.88195 297.56022 AVER PROP> 21.07807 -3761.58417 2087.37524 19.03839 2101.74963 AVER INTERN> 656.92260 940.41740 0.00000 379.16438 306.45854 AVER EXTERN> -1821.08561 -3709.33883 0.00000 -2563.42044 0.00000 AVER PRESS> 0.00000 -1401.16642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1820.00000 1.31498 25.19251 25.83500 3.69228 FLUC PROP> 0.23257 0.78994 24.48755 1.17652 785.50219 FLUC INTERN> 19.16734 19.59426 0.00000 14.21610 13.72154 FLUC EXTERN> 21.29400 20.88294 0.00000 12.42100 0.00000 FLUC PRESS> 0.00000 523.66812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.14540854E-03 2.14540854E-03 E AT STEP 0 : -3762.6579 -3762.6579 CORR. COEFFICIENT : 0.78401339 0.78401339 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 910000 1820.00000 -3780.31860 2003.70820 -5784.02680 293.66880 DYNA PROP> 21.24974 -3762.51568 2061.05431 17.80292 1900.78292 DYNA INTERN> 657.12096 954.01973 0.00000 412.40338 306.47338 DYNA EXTERN> -1833.82931 -3713.77113 0.00000 -2566.44382 0.00000 DYNA PRESS> 0.00000 -1267.18861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910000 UPDECI: Nonbond update at step 910020 UPDECI: Nonbond update at step 910040 UPDECI: Nonbond update at step 910060 UPDECI: Nonbond update at step 910080 DYNA> 910100 1820.20000 -3779.24202 1996.25866 -5775.50068 292.57698 DYNA PROP> 21.65728 -3762.05433 2055.89018 17.18769 2330.09272 DYNA INTERN> 674.15422 950.40600 0.00000 384.76912 317.18692 DYNA EXTERN> -1848.59368 -3695.73035 0.00000 -2557.69290 0.00000 DYNA PRESS> 0.00000 -1553.39515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910100 UPDECI: Nonbond update at step 910120 UPDECI: Nonbond update at step 910140 UPDECI: Nonbond update at step 910160 UPDECI: Nonbond update at step 910180 DYNA> 910200 1820.40000 -3781.69011 2030.64965 -5812.33976 297.61741 DYNA PROP> 21.17825 -3761.95672 2087.98491 19.73339 2322.95541 DYNA INTERN> 665.84382 923.35823 0.00000 392.94084 324.11161 DYNA EXTERN> -1823.86280 -3736.19174 0.00000 -2558.53972 0.00000 DYNA PRESS> 0.00000 -1548.63694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 910200 1820.40000 -3781.69011 2030.64965 -5812.33976 297.61741 DYNA PROP> 21.17825 -3761.88916 2087.98491 19.80095 2322.95541 DYNA INTERN> 665.84382 923.35823 0.00000 392.94084 324.11161 DYNA EXTERN> -1823.86280 -3736.19174 0.00000 -2558.53972 0.00000 DYNA PRESS> 0.00000 -1548.63694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910200 UPDECI: Nonbond update at step 910220 UPDECI: Nonbond update at step 910240 UPDECI: Nonbond update at step 910260 UPDECI: Nonbond update at step 910280 DYNA> 910300 1820.60000 -3778.94843 2006.74148 -5785.68991 294.11337 DYNA PROP> 21.71147 -3762.20798 2067.01300 16.74044 2858.82768 DYNA INTERN> 690.86057 925.79884 0.00000 383.42006 312.58638 DYNA EXTERN> -1828.94407 -3710.82026 0.00000 -2558.59142 0.00000 DYNA PRESS> 0.00000 -1905.88512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910300 UPDECI: Nonbond update at step 910320 UPDECI: Nonbond update at step 910340 UPDECI: Nonbond update at step 910360 UPDECI: Nonbond update at step 910380 DYNA> 910400 1820.80000 -3781.63137 2070.31244 -5851.94381 303.43050 DYNA PROP> 21.06440 -3761.88008 2127.60107 19.75129 1455.95386 DYNA INTERN> 638.57278 931.57414 0.00000 373.65881 319.84730 DYNA EXTERN> -1841.65922 -3722.61368 0.00000 -2551.32394 0.00000 DYNA PRESS> 0.00000 -970.63591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 910400 1820.80000 -3781.63137 2070.31244 -5851.94381 303.43050 DYNA PROP> 21.06440 -3765.49444 2127.60107 16.13692 1455.95386 DYNA INTERN> 638.57278 931.57414 0.00000 373.65881 319.84730 DYNA EXTERN> -1841.65922 -3722.61368 0.00000 -2551.32394 0.00000 DYNA PRESS> 0.00000 -970.63591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910400 UPDECI: Nonbond update at step 910420 UPDECI: Nonbond update at step 910440 UPDECI: Nonbond update at step 910460 UPDECI: Nonbond update at step 910480 DYNA> 910500 1821.00000 -3780.02462 2027.42528 -5807.44990 297.14484 DYNA PROP> 21.30886 -3761.81846 2086.57695 18.20615 2447.05459 DYNA INTERN> 662.87520 970.43250 0.00000 359.88594 304.41237 DYNA EXTERN> -1873.51966 -3668.44129 0.00000 -2563.09495 0.00000 DYNA PRESS> 0.00000 -1631.36973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910500 UPDECI: Nonbond update at step 910520 UPDECI: Nonbond update at step 910540 UPDECI: Nonbond update at step 910560 UPDECI: Nonbond update at step 910580 DYNA> 910600 1821.20000 -3779.91976 2052.99279 -5832.91255 300.89208 DYNA PROP> 21.06339 -3760.25440 2110.84471 19.66536 2115.06035 DYNA INTERN> 664.08116 953.28586 0.00000 370.20663 296.32370 DYNA EXTERN> -1836.37809 -3722.00258 0.00000 -2558.42923 0.00000 DYNA PRESS> 0.00000 -1410.04023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 910600 1821.20000 -3779.91976 2052.99279 -5832.91255 300.89208 DYNA PROP> 21.06339 -3751.70060 2110.84471 28.21916 2115.06035 DYNA INTERN> 664.08116 953.28586 0.00000 370.20663 296.32370 DYNA EXTERN> -1836.37809 -3722.00258 0.00000 -2558.42923 0.00000 DYNA PRESS> 0.00000 -1410.04023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910600 UPDECI: Nonbond update at step 910620 UPDECI: Nonbond update at step 910640 UPDECI: Nonbond update at step 910660 UPDECI: Nonbond update at step 910680 DYNA> 910700 1821.40000 -3778.38992 1996.43780 -5774.82772 292.60323 DYNA PROP> 21.19753 -3759.39846 2055.08806 18.99146 2167.65006 DYNA INTERN> 675.48975 925.24669 0.00000 393.82874 319.38672 DYNA EXTERN> -1833.78865 -3703.19322 0.00000 -2551.79775 0.00000 DYNA PRESS> 0.00000 -1445.10004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910700 UPDECI: Nonbond update at step 910720 UPDECI: Nonbond update at step 910740 UPDECI: Nonbond update at step 910760 UPDECI: Nonbond update at step 910780 DYNA> 910800 1821.60000 -3780.35949 2041.55621 -5821.91569 299.21591 DYNA PROP> 20.86400 -3760.16377 2098.73134 20.19572 2888.71993 DYNA INTERN> 662.27396 940.55477 0.00000 397.22084 308.11013 DYNA EXTERN> -1845.21544 -3728.48927 0.00000 -2556.37068 0.00000 DYNA PRESS> 0.00000 -1925.81329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 910800 1821.60000 -3780.35949 2041.55621 -5821.91569 299.21591 DYNA PROP> 20.86400 -3759.47839 2098.73134 20.88109 2888.71993 DYNA INTERN> 662.27396 940.55477 0.00000 397.22084 308.11013 DYNA EXTERN> -1845.21544 -3728.48927 0.00000 -2556.37068 0.00000 DYNA PRESS> 0.00000 -1925.81329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910800 UPDECI: Nonbond update at step 910820 UPDECI: Nonbond update at step 910840 UPDECI: Nonbond update at step 910860 UPDECI: Nonbond update at step 910880 DYNA> 910900 1821.80000 -3778.82182 2036.00766 -5814.82947 298.40270 DYNA PROP> 21.11672 -3760.27496 2093.77255 18.54686 1150.33276 DYNA INTERN> 650.57404 916.84690 0.00000 392.56740 297.87148 DYNA EXTERN> -1822.92489 -3686.25879 0.00000 -2563.50560 0.00000 DYNA PRESS> 0.00000 -766.88851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 910900 UPDECI: Nonbond update at step 910920 UPDECI: Nonbond update at step 910940 UPDECI: Nonbond update at step 910960 UPDECI: Nonbond update at step 910980 DYNA> 911000 1822.00000 -3778.79458 2023.10967 -5801.90424 296.51233 DYNA PROP> 21.01165 -3760.23326 2080.81543 18.56131 2704.50679 DYNA INTERN> 668.46330 946.53915 0.00000 372.23296 297.68908 DYNA EXTERN> -1861.13653 -3662.05179 0.00000 -2563.64041 0.00000 DYNA PRESS> 0.00000 -1803.00452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1822.00000 -3780.25889 2032.70075 -5812.95964 297.91803 AVER PROP> 21.13443 -3760.97132 2090.56733 19.28757 2076.37659 AVER INTERN> 661.41678 939.95631 0.00000 377.99496 307.75386 AVER EXTERN> -1840.17986 -3702.26725 0.00000 -2557.63444 0.00000 AVER PRESS> 0.00000 -1384.25106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1822.00000 1.33354 24.10805 24.76221 3.53334 FLUC PROP> 0.21738 0.84398 23.59752 1.12271 756.55695 FLUC INTERN> 17.98122 21.43843 0.00000 13.05089 12.04028 FLUC EXTERN> 17.33808 24.67861 0.00000 5.21354 0.00000 FLUC PRESS> 0.00000 504.37130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.35654200E-03 2.35654200E-03 E AT STEP 0 : -3762.1508 -3762.1508 CORR. COEFFICIENT : 0.80603066 0.80603066 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 911000 1822.00000 -3778.79458 2023.10967 -5801.90424 296.51233 DYNA PROP> 21.01165 -3762.84933 2080.81543 15.94525 2704.50679 DYNA INTERN> 668.46330 946.53915 0.00000 372.23296 297.68908 DYNA EXTERN> -1861.13653 -3662.05179 0.00000 -2563.64041 0.00000 DYNA PRESS> 0.00000 -1803.00452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911000 UPDECI: Nonbond update at step 911020 UPDECI: Nonbond update at step 911040 UPDECI: Nonbond update at step 911060 UPDECI: Nonbond update at step 911080 DYNA> 911100 1822.20000 -3777.50863 2046.12957 -5823.63819 299.88619 DYNA PROP> 21.13859 -3759.34932 2104.45642 18.15930 2678.05758 DYNA INTERN> 656.42657 932.57049 0.00000 383.82908 308.48428 DYNA EXTERN> -1875.87897 -3689.46871 0.00000 -2539.60093 0.00000 DYNA PRESS> 0.00000 -1785.37172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911100 UPDECI: Nonbond update at step 911120 UPDECI: Nonbond update at step 911140 UPDECI: Nonbond update at step 911160 UPDECI: Nonbond update at step 911180 DYNA> 911200 1822.40000 -3778.58962 2022.78703 -5801.37666 296.46505 DYNA PROP> 20.86613 -3758.22024 2079.14488 20.36938 1378.04127 DYNA INTERN> 646.04342 925.17441 0.00000 398.40174 314.64848 DYNA EXTERN> -1871.38496 -3679.31227 0.00000 -2534.94748 0.00000 DYNA PRESS> 0.00000 -918.69418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 911200 1822.40000 -3778.58962 2022.78703 -5801.37666 296.46505 DYNA PROP> 20.86613 -3761.35781 2079.14488 17.23182 1378.04127 DYNA INTERN> 646.04342 925.17441 0.00000 398.40174 314.64848 DYNA EXTERN> -1871.38496 -3679.31227 0.00000 -2534.94748 0.00000 DYNA PRESS> 0.00000 -918.69418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911200 UPDECI: Nonbond update at step 911220 UPDECI: Nonbond update at step 911240 UPDECI: Nonbond update at step 911260 UPDECI: Nonbond update at step 911280 DYNA> 911300 1822.60000 -3776.72001 2017.20762 -5793.92763 295.64731 DYNA PROP> 21.18965 -3759.17655 2075.92974 17.54346 3128.15126 DYNA INTERN> 703.73450 959.67284 0.00000 371.76598 289.03042 DYNA EXTERN> -1847.72127 -3730.78687 0.00000 -2539.62324 0.00000 DYNA PRESS> 0.00000 -2085.43418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911300 UPDECI: Nonbond update at step 911320 UPDECI: Nonbond update at step 911340 UPDECI: Nonbond update at step 911360 UPDECI: Nonbond update at step 911380 DYNA> 911400 1822.80000 -3776.76066 1995.51472 -5772.27537 292.46794 DYNA PROP> 21.30959 -3759.34053 2054.40204 17.42012 1864.26383 DYNA INTERN> 661.97199 946.34288 0.00000 400.85883 319.39839 DYNA EXTERN> -1858.07133 -3687.78633 0.00000 -2554.98979 0.00000 DYNA PRESS> 0.00000 -1242.84255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 911400 1822.80000 -3776.76066 1995.51472 -5772.27537 292.46794 DYNA PROP> 21.30959 -3753.65737 2054.40204 23.10329 1864.26383 DYNA INTERN> 661.97199 946.34288 0.00000 400.85883 319.39839 DYNA EXTERN> -1858.07133 -3687.78633 0.00000 -2554.98979 0.00000 DYNA PRESS> 0.00000 -1242.84255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911400 UPDECI: Nonbond update at step 911420 UPDECI: Nonbond update at step 911440 UPDECI: Nonbond update at step 911460 UPDECI: Nonbond update at step 911480 DYNA> 911500 1823.00000 -3777.26254 1999.06044 -5776.32298 292.98761 DYNA PROP> 21.36809 -3759.42346 2057.90872 17.83908 217.79300 DYNA INTERN> 668.24152 953.11535 0.00000 378.02089 304.98494 DYNA EXTERN> -1811.38256 -3731.89533 0.00000 -2537.40779 0.00000 DYNA PRESS> 0.00000 -145.19533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911500 UPDECI: Nonbond update at step 911520 UPDECI: Nonbond update at step 911540 UPDECI: Nonbond update at step 911560 UPDECI: Nonbond update at step 911580 DYNA> 911600 1823.20000 -3776.54766 2024.87373 -5801.42139 296.77088 DYNA PROP> 21.16528 -3758.78475 2083.47355 17.76291 2113.91132 DYNA INTERN> 683.06488 919.82897 0.00000 396.68597 307.09932 DYNA EXTERN> -1829.71419 -3742.85758 0.00000 -2535.52877 0.00000 DYNA PRESS> 0.00000 -1409.27421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 911600 1823.20000 -3776.54766 2024.87373 -5801.42139 296.77088 DYNA PROP> 21.16528 -3751.06025 2083.47355 25.48741 2113.91132 DYNA INTERN> 683.06488 919.82897 0.00000 396.68597 307.09932 DYNA EXTERN> -1829.71419 -3742.85758 0.00000 -2535.52877 0.00000 DYNA PRESS> 0.00000 -1409.27421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911600 UPDECI: Nonbond update at step 911620 UPDECI: Nonbond update at step 911640 UPDECI: Nonbond update at step 911660 UPDECI: Nonbond update at step 911680 DYNA> 911700 1823.40000 -3778.18463 2044.28329 -5822.46792 299.61560 DYNA PROP> 21.07882 -3759.26634 2101.57584 18.91829 91.41720 DYNA INTERN> 643.46150 965.98048 0.00000 371.93898 301.94918 DYNA EXTERN> -1846.45360 -3727.80998 0.00000 -2531.53449 0.00000 DYNA PRESS> 0.00000 -60.94480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911700 UPDECI: Nonbond update at step 911720 UPDECI: Nonbond update at step 911740 UPDECI: Nonbond update at step 911760 UPDECI: Nonbond update at step 911780 DYNA> 911800 1823.60000 -3777.52842 2026.88189 -5804.41031 297.06520 DYNA PROP> 21.10256 -3758.64117 2084.17135 18.88725 1795.78212 DYNA INTERN> 665.67093 901.28929 0.00000 383.59019 334.43721 DYNA EXTERN> -1831.15617 -3705.99046 0.00000 -2552.25130 0.00000 DYNA PRESS> 0.00000 -1197.18808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 911800 1823.60000 -3777.52842 2026.88189 -5804.41031 297.06520 DYNA PROP> 21.10256 -3750.58146 2084.17135 26.94696 1795.78212 DYNA INTERN> 665.67093 901.28929 0.00000 383.59019 334.43721 DYNA EXTERN> -1831.15617 -3705.99046 0.00000 -2552.25130 0.00000 DYNA PRESS> 0.00000 -1197.18808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911800 UPDECI: Nonbond update at step 911820 UPDECI: Nonbond update at step 911840 UPDECI: Nonbond update at step 911860 UPDECI: Nonbond update at step 911880 DYNA> 911900 1823.80000 -3777.28652 2058.84585 -5836.13237 301.74992 DYNA PROP> 21.05457 -3758.65186 2116.15333 18.63466 1259.01267 DYNA INTERN> 645.35528 919.54360 0.00000 377.15267 309.02665 DYNA EXTERN> -1817.69398 -3730.66520 0.00000 -2538.85137 0.00000 DYNA PRESS> 0.00000 -839.34178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 911900 UPDECI: Nonbond update at step 911920 UPDECI: Nonbond update at step 911940 UPDECI: Nonbond update at step 911960 UPDECI: Nonbond update at step 911980 DYNA> 912000 1824.00000 -3779.56281 2064.05889 -5843.62170 302.51396 DYNA PROP> 20.67443 -3758.47762 2119.56844 21.08519 1144.08411 DYNA INTERN> 640.37537 939.47085 0.00000 375.89029 286.36118 DYNA EXTERN> -1837.62606 -3694.98248 0.00000 -2553.11085 0.00000 DYNA PRESS> 0.00000 -762.72274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1824.00000 -3777.97091 2038.35801 -5816.32892 298.74717 AVER PROP> 21.01909 -3758.85899 2095.69048 19.11191 2095.49301 AVER INTERN> 656.63790 945.94843 0.00000 377.77146 305.96813 AVER EXTERN> -1843.50428 -3716.25898 0.00000 -2542.89158 0.00000 AVER PRESS> 0.00000 -1396.99534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1824.00000 1.13817 24.88486 25.59594 3.64719 FLUC PROP> 0.21568 0.40422 24.24942 1.15531 749.12632 FLUC INTERN> 17.36077 22.35579 0.00000 13.78019 12.09706 FLUC EXTERN> 18.55969 20.85016 0.00000 7.83560 0.00000 FLUC PRESS> 0.00000 499.41755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.37409179E-04 5.37409179E-04 E AT STEP 0 : -3759.1280 -3759.1280 CORR. COEFFICIENT : 0.38378947 0.38378947 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 912000 1824.00000 -3779.56281 2064.05889 -5843.62170 302.51396 DYNA PROP> 20.67443 -3764.03874 2119.56844 15.52407 1144.08411 DYNA INTERN> 640.37537 939.47085 0.00000 375.89029 286.36118 DYNA EXTERN> -1837.62606 -3694.98248 0.00000 -2553.11085 0.00000 DYNA PRESS> 0.00000 -762.72274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912000 UPDECI: Nonbond update at step 912020 UPDECI: Nonbond update at step 912040 UPDECI: Nonbond update at step 912060 UPDECI: Nonbond update at step 912080 DYNA> 912100 1824.20000 -3778.22619 2023.15088 -5801.37707 296.51837 DYNA PROP> 21.09678 -3759.31387 2080.54392 18.91232 2636.61549 DYNA INTERN> 684.22157 922.72437 0.00000 387.80442 299.05575 DYNA EXTERN> -1840.89265 -3693.50357 0.00000 -2560.78696 0.00000 DYNA PRESS> 0.00000 -1757.74366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912100 UPDECI: Nonbond update at step 912120 UPDECI: Nonbond update at step 912140 UPDECI: Nonbond update at step 912160 UPDECI: Nonbond update at step 912180 DYNA> 912200 1824.40000 -3777.93512 2010.49387 -5788.42900 294.66333 DYNA PROP> 21.13874 -3759.63226 2068.60810 18.30286 2781.78881 DYNA INTERN> 656.48736 989.83589 0.00000 375.76441 288.59439 DYNA EXTERN> -1839.18187 -3697.74378 0.00000 -2562.18539 0.00000 DYNA PRESS> 0.00000 -1854.52587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 912200 1824.40000 -3777.93512 2010.49387 -5788.42900 294.66333 DYNA PROP> 21.13874 -3754.00366 2068.60810 23.93146 2781.78881 DYNA INTERN> 656.48736 989.83589 0.00000 375.76441 288.59439 DYNA EXTERN> -1839.18187 -3697.74378 0.00000 -2562.18539 0.00000 DYNA PRESS> 0.00000 -1854.52587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912200 UPDECI: Nonbond update at step 912220 UPDECI: Nonbond update at step 912240 UPDECI: Nonbond update at step 912260 UPDECI: Nonbond update at step 912280 DYNA> 912300 1824.60000 -3778.42487 2020.47971 -5798.90458 296.12688 DYNA PROP> 20.84872 -3758.53978 2077.07787 19.88509 1774.14164 DYNA INTERN> 662.39428 902.19453 0.00000 384.98426 314.29885 DYNA EXTERN> -1797.99965 -3706.57515 0.00000 -2558.20170 0.00000 DYNA PRESS> 0.00000 -1182.76110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912300 UPDECI: Nonbond update at step 912320 UPDECI: Nonbond update at step 912340 UPDECI: Nonbond update at step 912360 UPDECI: Nonbond update at step 912380 DYNA> 912400 1824.80000 -3777.04323 2068.76243 -5845.80567 303.20332 DYNA PROP> 21.05880 -3757.42532 2125.47536 19.61791 2879.66109 DYNA INTERN> 671.17725 883.09478 0.00000 374.34720 292.22031 DYNA EXTERN> -1832.76580 -3683.10111 0.00000 -2550.77829 0.00000 DYNA PRESS> 0.00000 -1919.77406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 912400 1824.80000 -3777.04323 2068.76243 -5845.80567 303.20332 DYNA PROP> 21.05880 -3757.16454 2125.47536 19.87869 2879.66109 DYNA INTERN> 671.17725 883.09478 0.00000 374.34720 292.22031 DYNA EXTERN> -1832.76580 -3683.10111 0.00000 -2550.77829 0.00000 DYNA PRESS> 0.00000 -1919.77406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912400 UPDECI: Nonbond update at step 912420 UPDECI: Nonbond update at step 912440 UPDECI: Nonbond update at step 912460 UPDECI: Nonbond update at step 912480 DYNA> 912500 1825.00000 -3777.59779 2014.93767 -5792.53546 295.31462 DYNA PROP> 20.94054 -3757.33904 2071.72689 20.25875 4757.16473 DYNA INTERN> 699.67754 953.69346 0.00000 352.13141 304.66861 DYNA EXTERN> -1878.80892 -3669.54294 0.00000 -2554.35461 0.00000 DYNA PRESS> 0.00000 -3171.44315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912500 UPDECI: Nonbond update at step 912520 UPDECI: Nonbond update at step 912540 UPDECI: Nonbond update at step 912560 UPDECI: Nonbond update at step 912580 DYNA> 912600 1825.20000 -3777.05717 2031.66190 -5808.71907 297.76577 DYNA PROP> 21.23047 -3757.26927 2088.94046 19.78790 1897.79304 DYNA INTERN> 671.81520 951.60884 0.00000 362.12946 285.66816 DYNA EXTERN> -1798.85254 -3736.16201 0.00000 -2544.92618 0.00000 DYNA PRESS> 0.00000 -1265.19536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 912600 1825.20000 -3777.05717 2031.66190 -5808.71907 297.76577 DYNA PROP> 21.23047 -3758.98335 2088.94046 18.07383 1897.79304 DYNA INTERN> 671.81520 951.60884 0.00000 362.12946 285.66816 DYNA EXTERN> -1798.85254 -3736.16201 0.00000 -2544.92618 0.00000 DYNA PRESS> 0.00000 -1265.19536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912600 UPDECI: Nonbond update at step 912620 UPDECI: Nonbond update at step 912640 UPDECI: Nonbond update at step 912660 UPDECI: Nonbond update at step 912680 DYNA> 912700 1825.40000 -3775.40837 2022.96457 -5798.37294 296.49107 DYNA PROP> 21.46843 -3757.45849 2082.51396 17.94988 2054.21358 DYNA INTERN> 654.86356 967.09865 0.00000 372.84917 309.68818 DYNA EXTERN> -1799.00960 -3749.84383 0.00000 -2554.01906 0.00000 DYNA PRESS> 0.00000 -1369.47572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912700 UPDECI: Nonbond update at step 912720 UPDECI: Nonbond update at step 912740 UPDECI: Nonbond update at step 912760 UPDECI: Nonbond update at step 912780 DYNA> 912800 1825.60000 -3777.79538 2058.64556 -5836.44094 301.72057 DYNA PROP> 20.92449 -3757.75871 2115.84008 20.03667 2856.01605 DYNA INTERN> 627.77919 948.15211 0.00000 379.58358 308.34096 DYNA EXTERN> -1842.43731 -3708.03135 0.00000 -2549.82813 0.00000 DYNA PRESS> 0.00000 -1904.01070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 912800 1825.60000 -3777.79538 2058.64556 -5836.44094 301.72057 DYNA PROP> 20.92449 -3758.41924 2115.84008 19.37614 2856.01605 DYNA INTERN> 627.77919 948.15211 0.00000 379.58358 308.34096 DYNA EXTERN> -1842.43731 -3708.03135 0.00000 -2549.82813 0.00000 DYNA PRESS> 0.00000 -1904.01070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912800 UPDECI: Nonbond update at step 912820 UPDECI: Nonbond update at step 912840 UPDECI: Nonbond update at step 912860 UPDECI: Nonbond update at step 912880 DYNA> 912900 1825.80000 -3778.10146 2037.46438 -5815.56584 298.61620 DYNA PROP> 20.82320 -3757.89890 2094.31192 20.20256 2272.68247 DYNA INTERN> 631.96694 956.36280 0.00000 351.63853 323.71964 DYNA EXTERN> -1838.83967 -3681.39073 0.00000 -2559.02334 0.00000 DYNA PRESS> 0.00000 -1515.12165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 912900 UPDECI: Nonbond update at step 912920 UPDECI: Nonbond update at step 912940 UPDECI: Nonbond update at step 912960 UPDECI: Nonbond update at step 912980 DYNA> 913000 1826.00000 -3774.18121 1997.57450 -5771.75570 292.76983 DYNA PROP> 21.73798 -3758.31942 2058.11174 15.86179 1303.55386 DYNA INTERN> 705.02748 949.14689 0.00000 356.98704 304.06270 DYNA EXTERN> -1848.02208 -3683.49064 0.00000 -2555.46709 0.00000 DYNA PRESS> 0.00000 -869.03591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1826.00000 -3777.29039 2034.12197 -5811.41236 298.12633 AVER PROP> 21.07296 -3758.11830 2091.65283 19.17210 2099.48072 AVER INTERN> 660.54239 942.87669 0.00000 370.12653 304.12317 AVER EXTERN> -1830.34150 -3703.72689 0.00000 -2555.01274 0.00000 AVER PRESS> 0.00000 -1399.65382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1826.00000 1.38547 24.70945 25.43128 3.62148 FLUC PROP> 0.25073 0.79292 24.00329 1.30512 825.13610 FLUC INTERN> 19.91157 20.80383 0.00000 13.63365 11.94049 FLUC EXTERN> 22.43806 22.08193 0.00000 5.02474 0.00000 FLUC PRESS> 0.00000 550.09073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78705871E-03 1.78705871E-03 E AT STEP 0 : -3759.0127 -3759.0127 CORR. COEFFICIENT : 0.65060469 0.65060469 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 913000 1826.00000 -3774.18121 1997.57450 -5771.75570 292.76983 DYNA PROP> 21.73798 -3761.14563 2058.11174 13.03558 1303.55386 DYNA INTERN> 705.02748 949.14689 0.00000 356.98704 304.06270 DYNA EXTERN> -1848.02208 -3683.49064 0.00000 -2555.46709 0.00000 DYNA PRESS> 0.00000 -869.03591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913000 UPDECI: Nonbond update at step 913020 UPDECI: Nonbond update at step 913040 UPDECI: Nonbond update at step 913060 UPDECI: Nonbond update at step 913080 DYNA> 913100 1826.20000 -3779.15976 2017.41217 -5796.57193 295.67729 DYNA PROP> 20.90220 -3758.50197 2074.09577 20.65779 2318.80787 DYNA INTERN> 648.23264 958.44107 0.00000 381.42920 308.97374 DYNA EXTERN> -1864.27268 -3672.56266 0.00000 -2556.81325 0.00000 DYNA PRESS> 0.00000 -1545.87191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913100 UPDECI: Nonbond update at step 913120 UPDECI: Nonbond update at step 913140 UPDECI: Nonbond update at step 913160 UPDECI: Nonbond update at step 913180 DYNA> 913200 1826.40000 -3776.13202 2031.04357 -5807.17559 297.67515 DYNA PROP> 21.36318 -3757.92903 2090.13511 18.20299 2370.00695 DYNA INTERN> 677.00084 932.38388 0.00000 372.31006 305.44581 DYNA EXTERN> -1859.94846 -3684.97337 0.00000 -2549.39435 0.00000 DYNA PRESS> 0.00000 -1580.00463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 913200 1826.40000 -3776.13202 2031.04357 -5807.17559 297.67515 DYNA PROP> 21.36318 -3750.80668 2090.13511 25.32534 2370.00695 DYNA INTERN> 677.00084 932.38388 0.00000 372.31006 305.44581 DYNA EXTERN> -1859.94846 -3684.97337 0.00000 -2549.39435 0.00000 DYNA PRESS> 0.00000 -1580.00463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913200 UPDECI: Nonbond update at step 913220 UPDECI: Nonbond update at step 913240 UPDECI: Nonbond update at step 913260 UPDECI: Nonbond update at step 913280 DYNA> 913300 1826.60000 -3777.46786 2054.09701 -5831.56487 301.05392 DYNA PROP> 21.16488 -3757.57716 2112.02856 19.89070 2980.66110 DYNA INTERN> 657.78382 947.73597 0.00000 376.68068 282.92892 DYNA EXTERN> -1851.10375 -3711.63179 0.00000 -2533.95872 0.00000 DYNA PRESS> 0.00000 -1987.10740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913300 UPDECI: Nonbond update at step 913320 UPDECI: Nonbond update at step 913340 UPDECI: Nonbond update at step 913360 UPDECI: Nonbond update at step 913380 DYNA> 913400 1826.80000 -3777.17866 2042.02073 -5819.19939 299.28399 DYNA PROP> 21.48696 -3758.19216 2100.92901 18.98649 2365.64502 DYNA INTERN> 684.06767 917.23364 0.00000 395.53654 302.16567 DYNA EXTERN> -1849.84680 -3728.12324 0.00000 -2540.23288 0.00000 DYNA PRESS> 0.00000 -1577.09668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 913400 1826.80000 -3777.17866 2042.02073 -5819.19939 299.28399 DYNA PROP> 21.48696 -3760.28252 2100.92901 16.89613 2365.64502 DYNA INTERN> 684.06767 917.23364 0.00000 395.53654 302.16567 DYNA EXTERN> -1849.84680 -3728.12324 0.00000 -2540.23288 0.00000 DYNA PRESS> 0.00000 -1577.09668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913400 UPDECI: Nonbond update at step 913420 UPDECI: Nonbond update at step 913440 UPDECI: Nonbond update at step 913460 UPDECI: Nonbond update at step 913480 DYNA> 913500 1827.00000 -3778.34032 2040.30237 -5818.64268 299.03214 DYNA PROP> 20.89224 -3758.10908 2097.06798 20.23124 545.94881 DYNA INTERN> 646.36157 928.49788 0.00000 396.25844 299.26029 DYNA EXTERN> -1822.75974 -3702.44695 0.00000 -2563.81418 0.00000 DYNA PRESS> 0.00000 -363.96588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913500 UPDECI: Nonbond update at step 913520 UPDECI: Nonbond update at step 913540 UPDECI: Nonbond update at step 913560 UPDECI: Nonbond update at step 913580 DYNA> 913600 1827.20000 -3774.28235 1996.08116 -5770.36351 292.55096 DYNA PROP> 21.61086 -3757.84636 2056.64248 16.43599 2267.63249 DYNA INTERN> 686.66590 956.21613 0.00000 388.77991 307.59821 DYNA EXTERN> -1850.86200 -3697.06681 0.00000 -2561.69486 0.00000 DYNA PRESS> 0.00000 -1511.75499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 913600 1827.20000 -3774.28235 1996.08116 -5770.36351 292.55096 DYNA PROP> 21.61086 -3747.49083 2056.64248 26.79153 2267.63249 DYNA INTERN> 686.66590 956.21613 0.00000 388.77991 307.59821 DYNA EXTERN> -1850.86200 -3697.06681 0.00000 -2561.69486 0.00000 DYNA PRESS> 0.00000 -1511.75499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913600 UPDECI: Nonbond update at step 913620 UPDECI: Nonbond update at step 913640 UPDECI: Nonbond update at step 913660 UPDECI: Nonbond update at step 913680 DYNA> 913700 1827.40000 -3778.39452 2070.43625 -5848.83077 303.44864 DYNA PROP> 20.84573 -3757.28439 2126.56849 21.11013 1260.72341 DYNA INTERN> 636.78821 930.38063 0.00000 359.64500 298.46435 DYNA EXTERN> -1803.78876 -3699.34578 0.00000 -2570.97441 0.00000 DYNA PRESS> 0.00000 -840.48227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913700 UPDECI: Nonbond update at step 913720 UPDECI: Nonbond update at step 913740 UPDECI: Nonbond update at step 913760 UPDECI: Nonbond update at step 913780 DYNA> 913800 1827.60000 -3777.63929 2051.23615 -5828.87544 300.63463 DYNA PROP> 20.91708 -3757.70379 2108.41861 19.93549 2942.94568 DYNA INTERN> 639.07491 929.21870 0.00000 380.36901 316.07449 DYNA EXTERN> -1828.29513 -3692.92906 0.00000 -2572.38836 0.00000 DYNA PRESS> 0.00000 -1961.96379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 913800 1827.60000 -3777.63929 2051.23615 -5828.87544 300.63463 DYNA PROP> 20.91708 -3758.40431 2108.41861 19.23498 2942.94568 DYNA INTERN> 639.07491 929.21870 0.00000 380.36901 316.07449 DYNA EXTERN> -1828.29513 -3692.92906 0.00000 -2572.38836 0.00000 DYNA PRESS> 0.00000 -1961.96379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913800 UPDECI: Nonbond update at step 913820 UPDECI: Nonbond update at step 913840 UPDECI: Nonbond update at step 913860 UPDECI: Nonbond update at step 913880 DYNA> 913900 1827.80000 -3778.66077 2036.68199 -5815.34276 298.50153 DYNA PROP> 21.03043 -3758.19471 2093.57742 20.46606 1558.41806 DYNA INTERN> 655.39952 936.75113 0.00000 361.50213 291.58065 DYNA EXTERN> -1836.58348 -3652.57355 0.00000 -2571.41916 0.00000 DYNA PRESS> 0.00000 -1038.94537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 913900 UPDECI: Nonbond update at step 913920 UPDECI: Nonbond update at step 913940 UPDECI: Nonbond update at step 913960 UPDECI: Nonbond update at step 913980 DYNA> 914000 1828.00000 -3778.31671 2026.32079 -5804.63750 296.98296 DYNA PROP> 21.14352 -3758.55074 2083.54511 19.76597 1676.95478 DYNA INTERN> 669.70523 976.85482 0.00000 369.06996 276.44632 DYNA EXTERN> -1827.78804 -3696.66988 0.00000 -2572.25590 0.00000 DYNA PRESS> 0.00000 -1117.96986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1828.00000 -3777.22206 2029.68754 -5806.90960 297.47640 AVER PROP> 21.17217 -3757.88479 2087.68753 19.33727 2135.87155 AVER INTERN> 663.42918 942.75939 0.00000 375.16548 301.06175 AVER EXTERN> -1836.53896 -3695.16628 0.00000 -2557.62016 0.00000 AVER PRESS> 0.00000 -1423.91437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1828.00000 1.22737 24.23281 24.98223 3.55162 FLUC PROP> 0.22958 0.42102 23.50733 1.26785 799.39347 FLUC INTERN> 18.54128 18.79001 0.00000 12.20088 12.70014 FLUC EXTERN> 19.43187 22.24068 0.00000 14.22741 0.00000 FLUC PRESS> 0.00000 532.92898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.40799601E-05 8.40799601E-05 E AT STEP 0 : -3757.9269 -3757.9269 CORR. COEFFICIENT : 5.76496390E-02 5.76496390E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 914000 1828.00000 -3778.31671 2026.32079 -5804.63750 296.98296 DYNA PROP> 21.14352 -3762.02866 2083.54511 16.28804 1676.95478 DYNA INTERN> 669.70523 976.85482 0.00000 369.06996 276.44632 DYNA EXTERN> -1827.78804 -3696.66988 0.00000 -2572.25590 0.00000 DYNA PRESS> 0.00000 -1117.96986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914000 UPDECI: Nonbond update at step 914020 UPDECI: Nonbond update at step 914040 UPDECI: Nonbond update at step 914060 UPDECI: Nonbond update at step 914080 DYNA> 914100 1828.20000 -3777.54528 2055.93473 -5833.48001 301.32326 DYNA PROP> 21.03710 -3757.72471 2113.83915 19.82056 1309.54157 DYNA INTERN> 651.43829 926.11572 0.00000 372.75082 283.65604 DYNA EXTERN> -1804.89132 -3704.99748 0.00000 -2557.55208 0.00000 DYNA PRESS> 0.00000 -873.02771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914100 UPDECI: Nonbond update at step 914120 UPDECI: Nonbond update at step 914140 UPDECI: Nonbond update at step 914160 UPDECI: Nonbond update at step 914180 DYNA> 914200 1828.40000 -3772.48292 1969.39520 -5741.87812 288.63980 DYNA PROP> 21.80502 -3757.14384 2031.45514 15.33908 2565.26410 DYNA INTERN> 674.24722 994.81457 0.00000 376.08837 316.03634 DYNA EXTERN> -1805.41391 -3737.23522 0.00000 -2560.41549 0.00000 DYNA PRESS> 0.00000 -1710.17606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 914200 1828.40000 -3772.48292 1969.39520 -5741.87812 288.63980 DYNA PROP> 21.80502 -3757.43631 2031.45514 15.04661 2565.26410 DYNA INTERN> 674.24722 994.81457 0.00000 376.08837 316.03634 DYNA EXTERN> -1805.41391 -3737.23522 0.00000 -2560.41549 0.00000 DYNA PRESS> 0.00000 -1710.17606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914200 UPDECI: Nonbond update at step 914220 UPDECI: Nonbond update at step 914240 UPDECI: Nonbond update at step 914260 UPDECI: Nonbond update at step 914280 DYNA> 914300 1828.60000 -3775.71754 2016.38522 -5792.10276 295.52678 DYNA PROP> 21.02325 -3756.40945 2074.21312 19.30809 2595.35307 DYNA INTERN> 643.45185 950.92272 0.00000 398.02444 306.50270 DYNA EXTERN> -1835.94313 -3698.48298 0.00000 -2556.57836 0.00000 DYNA PRESS> 0.00000 -1730.23538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914300 UPDECI: Nonbond update at step 914320 UPDECI: Nonbond update at step 914340 UPDECI: Nonbond update at step 914360 UPDECI: Nonbond update at step 914380 DYNA> 914400 1828.80000 -3776.48560 2045.43774 -5821.92334 299.78479 DYNA PROP> 20.74176 -3756.09589 2102.28448 20.38971 2698.22759 DYNA INTERN> 665.59534 947.44289 0.00000 395.90565 278.97825 DYNA EXTERN> -1843.79733 -3709.11368 0.00000 -2556.93445 0.00000 DYNA PRESS> 0.00000 -1798.81839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 914400 1828.80000 -3776.48560 2045.43774 -5821.92334 299.78479 DYNA PROP> 20.74176 -3756.86734 2102.28448 19.61826 2698.22759 DYNA INTERN> 665.59534 947.44289 0.00000 395.90565 278.97825 DYNA EXTERN> -1843.79733 -3709.11368 0.00000 -2556.93445 0.00000 DYNA PRESS> 0.00000 -1798.81839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914400 UPDECI: Nonbond update at step 914420 UPDECI: Nonbond update at step 914440 UPDECI: Nonbond update at step 914460 UPDECI: Nonbond update at step 914480 DYNA> 914500 1829.00000 -3773.53831 2044.12179 -5817.66010 299.59193 DYNA PROP> 21.36254 -3755.63630 2102.83596 17.90200 1740.76780 DYNA INTERN> 677.48875 970.60859 0.00000 362.86536 303.08926 DYNA EXTERN> -1838.11576 -3752.52290 0.00000 -2541.07341 0.00000 DYNA PRESS> 0.00000 -1160.51187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914500 UPDECI: Nonbond update at step 914520 UPDECI: Nonbond update at step 914540 UPDECI: Nonbond update at step 914560 UPDECI: Nonbond update at step 914580 DYNA> 914600 1829.20000 -3774.57713 2032.26163 -5806.83876 297.85367 DYNA PROP> 21.34815 -3755.96346 2090.87448 18.61366 1845.39126 DYNA INTERN> 683.00008 989.04634 0.00000 366.62820 289.83395 DYNA EXTERN> -1860.53535 -3721.38509 0.00000 -2553.42687 0.00000 DYNA PRESS> 0.00000 -1230.26084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 914600 1829.20000 -3774.57713 2032.26163 -5806.83876 297.85367 DYNA PROP> 21.34815 -3758.47568 2090.87448 16.10144 1845.39126 DYNA INTERN> 683.00008 989.04634 0.00000 366.62820 289.83395 DYNA EXTERN> -1860.53535 -3721.38509 0.00000 -2553.42687 0.00000 DYNA PRESS> 0.00000 -1230.26084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914600 UPDECI: Nonbond update at step 914620 UPDECI: Nonbond update at step 914640 UPDECI: Nonbond update at step 914660 UPDECI: Nonbond update at step 914680 DYNA> 914700 1829.40000 -3774.73799 2035.44598 -5810.18397 298.32038 DYNA PROP> 21.09344 -3755.68118 2092.79129 19.05681 2254.31589 DYNA INTERN> 650.94984 954.09264 0.00000 376.13789 313.72243 DYNA EXTERN> -1867.83953 -3672.23265 0.00000 -2565.01459 0.00000 DYNA PRESS> 0.00000 -1502.87726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914700 UPDECI: Nonbond update at step 914720 UPDECI: Nonbond update at step 914740 UPDECI: Nonbond update at step 914760 UPDECI: Nonbond update at step 914780 DYNA> 914800 1829.60000 -3776.51967 2042.38383 -5818.90349 299.33721 DYNA PROP> 20.79136 -3756.69160 2099.27932 19.82807 2178.10085 DYNA INTERN> 635.26942 968.64851 0.00000 370.75812 306.14240 DYNA EXTERN> -1851.97949 -3678.30833 0.00000 -2569.43413 0.00000 DYNA PRESS> 0.00000 -1452.06723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 914800 1829.60000 -3776.51967 2042.38383 -5818.90349 299.33721 DYNA PROP> 20.79136 -3757.33155 2099.27932 19.18812 2178.10085 DYNA INTERN> 635.26942 968.64851 0.00000 370.75812 306.14240 DYNA EXTERN> -1851.97949 -3678.30833 0.00000 -2569.43413 0.00000 DYNA PRESS> 0.00000 -1452.06723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914800 UPDECI: Nonbond update at step 914820 UPDECI: Nonbond update at step 914840 UPDECI: Nonbond update at step 914860 UPDECI: Nonbond update at step 914880 DYNA> 914900 1829.80000 -3773.72540 1998.62438 -5772.34978 292.92370 DYNA PROP> 21.18477 -3755.73745 2056.75601 17.98795 1412.23585 DYNA INTERN> 655.17040 974.84401 0.00000 373.47937 308.07161 DYNA EXTERN> -1851.00152 -3686.04968 0.00000 -2546.86397 0.00000 DYNA PRESS> 0.00000 -941.49057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 914900 UPDECI: Nonbond update at step 914920 UPDECI: Nonbond update at step 914940 UPDECI: Nonbond update at step 914960 UPDECI: Nonbond update at step 914980 DYNA> 915000 1830.00000 -3774.88330 2056.57268 -5831.45598 301.41676 DYNA PROP> 20.68266 -3754.77168 2112.98773 20.11162 1701.49480 DYNA INTERN> 624.66585 956.02830 0.00000 377.32816 304.17665 DYNA EXTERN> -1832.36261 -3726.32973 0.00000 -2534.96260 0.00000 DYNA PRESS> 0.00000 -1134.32987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1830.00000 -3775.50086 2033.49721 -5808.99807 298.03476 AVER PROP> 21.08291 -3756.26362 2091.21177 19.23724 2002.33788 AVER INTERN> 657.03663 951.41103 0.00000 378.18528 300.93013 AVER EXTERN> -1831.13627 -3710.25004 0.00000 -2555.17484 0.00000 AVER PRESS> 0.00000 -1334.89192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1830.00000 1.44172 25.37256 26.02850 3.71867 FLUC PROP> 0.23038 0.88881 24.72936 1.18410 689.99934 FLUC INTERN> 18.61069 22.28994 0.00000 13.77744 13.93262 FLUC EXTERN> 20.81206 20.88697 0.00000 9.99746 0.00000 FLUC PRESS> 0.00000 459.99956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41349476E-03 2.41349476E-03 E AT STEP 0 : -3757.4716 -3757.4716 CORR. COEFFICIENT : 0.78387401 0.78387401 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 915000 1830.00000 -3774.88330 2056.57268 -5831.45598 301.41676 DYNA PROP> 20.68266 -3759.08620 2112.98773 15.79710 1701.49480 DYNA INTERN> 624.66585 956.02830 0.00000 377.32816 304.17665 DYNA EXTERN> -1832.36261 -3726.32973 0.00000 -2534.96260 0.00000 DYNA PRESS> 0.00000 -1134.32987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915000 UPDECI: Nonbond update at step 915020 UPDECI: Nonbond update at step 915040 UPDECI: Nonbond update at step 915060 UPDECI: Nonbond update at step 915080 DYNA> 915100 1830.20000 -3771.62688 2013.30072 -5784.92759 295.07471 DYNA PROP> 21.53373 -3755.95800 2073.70344 15.66888 1553.84115 DYNA INTERN> 643.14519 940.44350 0.00000 402.93843 307.74153 DYNA EXTERN> -1819.20920 -3713.93244 0.00000 -2546.05460 0.00000 DYNA PRESS> 0.00000 -1035.89410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915100 UPDECI: Nonbond update at step 915120 UPDECI: Nonbond update at step 915140 UPDECI: Nonbond update at step 915160 UPDECI: Nonbond update at step 915180 DYNA> 915200 1830.40000 -3775.69958 2046.08943 -5821.78902 299.88031 DYNA PROP> 20.89878 -3756.03880 2102.91738 19.66078 2470.08622 DYNA INTERN> 636.26890 975.12281 0.00000 376.84254 294.42645 DYNA EXTERN> -1855.48546 -3682.72616 0.00000 -2566.23810 0.00000 DYNA PRESS> 0.00000 -1646.72415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 915200 1830.40000 -3775.69958 2046.08943 -5821.78902 299.88031 DYNA PROP> 20.89878 -3756.93527 2102.91738 18.76431 2470.08622 DYNA INTERN> 636.26890 975.12281 0.00000 376.84254 294.42645 DYNA EXTERN> -1855.48546 -3682.72616 0.00000 -2566.23810 0.00000 DYNA PRESS> 0.00000 -1646.72415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915200 UPDECI: Nonbond update at step 915220 UPDECI: Nonbond update at step 915240 UPDECI: Nonbond update at step 915260 UPDECI: Nonbond update at step 915280 DYNA> 915300 1830.60000 -3774.32155 2046.59619 -5820.91774 299.95458 DYNA PROP> 21.22533 -3756.47242 2105.18333 17.84912 1592.10831 DYNA INTERN> 657.75909 935.20741 0.00000 371.30754 296.63040 DYNA EXTERN> -1819.90082 -3699.72601 0.00000 -2562.19536 0.00000 DYNA PRESS> 0.00000 -1061.40554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915300 UPDECI: Nonbond update at step 915320 UPDECI: Nonbond update at step 915340 UPDECI: Nonbond update at step 915360 UPDECI: Nonbond update at step 915380 DYNA> 915400 1830.80000 -3776.21661 2052.24001 -5828.45662 300.78175 DYNA PROP> 20.73402 -3755.53848 2108.56455 20.67813 3297.09057 DYNA INTERN> 658.88119 939.76611 0.00000 367.64476 287.38222 DYNA EXTERN> -1818.77112 -3695.32142 0.00000 -2568.03836 0.00000 DYNA PRESS> 0.00000 -2198.06038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 915400 1830.80000 -3776.21661 2052.24001 -5828.45662 300.78175 DYNA PROP> 20.73402 -3752.99126 2108.56455 23.22535 3297.09057 DYNA INTERN> 658.88119 939.76611 0.00000 367.64476 287.38222 DYNA EXTERN> -1818.77112 -3695.32142 0.00000 -2568.03836 0.00000 DYNA PRESS> 0.00000 -2198.06038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915400 UPDECI: Nonbond update at step 915420 UPDECI: Nonbond update at step 915440 UPDECI: Nonbond update at step 915460 UPDECI: Nonbond update at step 915480 DYNA> 915500 1831.00000 -3772.28185 2005.51173 -5777.79357 293.93313 DYNA PROP> 21.55907 -3755.55127 2065.67444 16.73058 2479.39684 DYNA INTERN> 687.86368 935.32164 0.00000 400.55413 294.12666 DYNA EXTERN> -1809.03824 -3729.18192 0.00000 -2557.43951 0.00000 DYNA PRESS> 0.00000 -1652.93123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915500 UPDECI: Nonbond update at step 915520 UPDECI: Nonbond update at step 915540 UPDECI: Nonbond update at step 915560 UPDECI: Nonbond update at step 915580 DYNA> 915600 1831.20000 -3774.55499 2036.20924 -5810.76423 298.43224 DYNA PROP> 21.38806 -3755.49083 2094.70063 19.06417 1888.16587 DYNA INTERN> 676.35638 967.18468 0.00000 341.48579 301.00291 DYNA EXTERN> -1792.80419 -3756.63641 0.00000 -2547.35340 0.00000 DYNA PRESS> 0.00000 -1258.77725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 915600 1831.20000 -3774.55499 2036.20924 -5810.76423 298.43224 DYNA PROP> 21.38806 -3748.13563 2094.70063 26.41936 1888.16587 DYNA INTERN> 676.35638 967.18468 0.00000 341.48579 301.00291 DYNA EXTERN> -1792.80419 -3756.63641 0.00000 -2547.35340 0.00000 DYNA PRESS> 0.00000 -1258.77725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915600 UPDECI: Nonbond update at step 915620 UPDECI: Nonbond update at step 915640 UPDECI: Nonbond update at step 915660 UPDECI: Nonbond update at step 915680 DYNA> 915700 1831.40000 -3776.76628 2001.30428 -5778.07055 293.31648 DYNA PROP> 21.02484 -3756.74269 2057.95536 20.02358 2038.91809 DYNA INTERN> 677.21684 934.33665 0.00000 371.45306 314.82483 DYNA EXTERN> -1819.45752 -3693.41621 0.00000 -2563.02822 0.00000 DYNA PRESS> 0.00000 -1359.27873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915700 UPDECI: Nonbond update at step 915720 UPDECI: Nonbond update at step 915740 UPDECI: Nonbond update at step 915760 UPDECI: Nonbond update at step 915780 DYNA> 915800 1831.60000 -3777.88143 2042.70298 -5820.58441 299.38398 DYNA PROP> 20.83059 -3757.25329 2098.71755 20.62814 2545.57735 DYNA INTERN> 654.15322 945.20435 0.00000 358.97043 299.99815 DYNA EXTERN> -1807.26153 -3695.44403 0.00000 -2576.20499 0.00000 DYNA PRESS> 0.00000 -1697.05156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 915800 1831.60000 -3777.88143 2042.70298 -5820.58441 299.38398 DYNA PROP> 20.83059 -3757.16927 2098.71755 20.71216 2545.57735 DYNA INTERN> 654.15322 945.20435 0.00000 358.97043 299.99815 DYNA EXTERN> -1807.26153 -3695.44403 0.00000 -2576.20499 0.00000 DYNA PRESS> 0.00000 -1697.05156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915800 UPDECI: Nonbond update at step 915820 UPDECI: Nonbond update at step 915840 UPDECI: Nonbond update at step 915860 UPDECI: Nonbond update at step 915880 DYNA> 915900 1831.80000 -3774.90813 1995.08664 -5769.99478 292.40520 DYNA PROP> 21.29176 -3756.72827 2053.36476 18.17986 1504.21056 DYNA INTERN> 648.72381 938.21756 0.00000 365.01286 331.96957 DYNA EXTERN> -1813.83306 -3661.96098 0.00000 -2578.12453 0.00000 DYNA PRESS> 0.00000 -1002.80704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 915900 UPDECI: Nonbond update at step 915920 UPDECI: Nonbond update at step 915940 UPDECI: Nonbond update at step 915960 UPDECI: Nonbond update at step 915980 DYNA> 916000 1832.00000 -3775.50202 2029.09587 -5804.59790 297.38969 DYNA PROP> 20.99503 -3755.21600 2085.77277 20.28603 3474.94535 DYNA INTERN> 665.44120 952.07949 0.00000 373.37183 303.76992 DYNA EXTERN> -1840.48171 -3701.47771 0.00000 -2557.30092 0.00000 DYNA PRESS> 0.00000 -2316.63024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1832.00000 -3775.22304 2029.12550 -5804.34854 297.39403 AVER PROP> 21.09620 -3756.03390 2086.68874 19.18914 2111.56068 AVER INTERN> 660.49679 938.27163 0.00000 376.09402 306.16005 AVER EXTERN> -1820.49215 -3703.66686 0.00000 -2561.21202 0.00000 AVER PRESS> 0.00000 -1407.70712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1832.00000 1.38895 25.96334 26.63975 3.80526 FLUC PROP> 0.24759 0.73046 25.24687 1.31613 687.38138 FLUC INTERN> 18.67810 22.79685 0.00000 15.64579 11.46279 FLUC EXTERN> 17.69972 22.45912 0.00000 10.59281 0.00000 FLUC PRESS> 0.00000 458.25425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.48155123E-03 -1.48155123E-03 E AT STEP 0 : -3755.2924 -3755.2924 CORR. COEFFICIENT : -0.58550298 -0.58550298 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 916000 1832.00000 -3775.50202 2029.09587 -5804.59790 297.38969 DYNA PROP> 20.99503 -3755.79400 2085.77277 19.70803 3474.94535 DYNA INTERN> 665.44120 952.07949 0.00000 373.37183 303.76992 DYNA EXTERN> -1840.48171 -3701.47771 0.00000 -2557.30092 0.00000 DYNA PRESS> 0.00000 -2316.63024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916000 UPDECI: Nonbond update at step 916020 UPDECI: Nonbond update at step 916040 UPDECI: Nonbond update at step 916060 UPDECI: Nonbond update at step 916080 DYNA> 916100 1832.20000 -3773.35828 2026.39692 -5799.75520 296.99412 DYNA PROP> 21.14429 -3754.98611 2084.04076 18.37218 1935.11861 DYNA INTERN> 661.66493 944.34943 0.00000 384.19305 311.21756 DYNA EXTERN> -1835.41424 -3713.55633 0.00000 -2552.20960 0.00000 DYNA PRESS> 0.00000 -1290.07908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916100 UPDECI: Nonbond update at step 916120 UPDECI: Nonbond update at step 916140 UPDECI: Nonbond update at step 916160 UPDECI: Nonbond update at step 916180 DYNA> 916200 1832.40000 -3773.68984 2069.37587 -5843.06571 303.29323 DYNA PROP> 20.86543 -3753.70790 2126.47073 19.98193 2076.03695 DYNA INTERN> 648.09548 906.56115 0.00000 376.68883 310.12203 DYNA EXTERN> -1845.48149 -3696.44566 0.00000 -2542.60605 0.00000 DYNA PRESS> 0.00000 -1384.02463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 916200 1832.40000 -3773.68984 2069.37587 -5843.06571 303.29323 DYNA PROP> 20.86543 -3745.91971 2126.47073 27.77013 2076.03695 DYNA INTERN> 648.09548 906.56115 0.00000 376.68883 310.12203 DYNA EXTERN> -1845.48149 -3696.44566 0.00000 -2542.60605 0.00000 DYNA PRESS> 0.00000 -1384.02463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916200 UPDECI: Nonbond update at step 916220 UPDECI: Nonbond update at step 916240 UPDECI: Nonbond update at step 916260 UPDECI: Nonbond update at step 916280 DYNA> 916300 1832.60000 -3771.54000 2019.95372 -5791.49372 296.04979 DYNA PROP> 21.33281 -3753.67156 2078.74371 17.86844 2904.81507 DYNA INTERN> 674.06668 911.37020 0.00000 381.44988 305.54049 DYNA EXTERN> -1789.09946 -3724.74493 0.00000 -2550.07658 0.00000 DYNA PRESS> 0.00000 -1936.54338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916300 UPDECI: Nonbond update at step 916320 UPDECI: Nonbond update at step 916340 UPDECI: Nonbond update at step 916360 UPDECI: Nonbond update at step 916380 DYNA> 916400 1832.80000 -3774.18452 2028.05129 -5802.23580 297.23659 DYNA PROP> 20.99969 -3753.54759 2084.26406 20.63693 -43.13736 DYNA INTERN> 664.55697 923.88704 0.00000 383.60621 292.80409 DYNA EXTERN> -1789.57802 -3713.19739 0.00000 -2564.31470 0.00000 DYNA PRESS> 0.00000 28.75824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 916400 1832.80000 -3774.18452 2028.05129 -5802.23580 297.23659 DYNA PROP> 20.99969 -3749.42724 2084.26406 24.75727 -43.13736 DYNA INTERN> 664.55697 923.88704 0.00000 383.60621 292.80409 DYNA EXTERN> -1789.57802 -3713.19739 0.00000 -2564.31470 0.00000 DYNA PRESS> 0.00000 28.75824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916400 UPDECI: Nonbond update at step 916420 UPDECI: Nonbond update at step 916440 UPDECI: Nonbond update at step 916460 UPDECI: Nonbond update at step 916480 DYNA> 916500 1833.00000 -3773.13650 2030.97590 -5804.11240 297.66523 DYNA PROP> 21.07316 -3754.64387 2088.72270 18.49263 1948.36154 DYNA INTERN> 643.56262 935.37841 0.00000 362.02236 314.36281 DYNA EXTERN> -1795.96738 -3697.12173 0.00000 -2566.34949 0.00000 DYNA PRESS> 0.00000 -1298.90769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916500 UPDECI: Nonbond update at step 916520 UPDECI: Nonbond update at step 916540 UPDECI: Nonbond update at step 916560 UPDECI: Nonbond update at step 916580 DYNA> 916600 1833.20000 -3773.25153 2007.70105 -5780.95257 294.25400 DYNA PROP> 21.07614 -3754.56439 2065.16734 18.68714 1021.87026 DYNA INTERN> 654.76973 964.61160 0.00000 375.62458 301.94470 DYNA EXTERN> -1802.94620 -3718.89646 0.00000 -2556.06053 0.00000 DYNA PRESS> 0.00000 -681.24684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 916600 1833.20000 -3773.25153 2007.70105 -5780.95257 294.25400 DYNA PROP> 21.07614 -3754.24334 2065.16734 19.00819 1021.87026 DYNA INTERN> 654.76973 964.61160 0.00000 375.62458 301.94470 DYNA EXTERN> -1802.94620 -3718.89646 0.00000 -2556.06053 0.00000 DYNA PRESS> 0.00000 -681.24684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916600 UPDECI: Nonbond update at step 916620 UPDECI: Nonbond update at step 916640 UPDECI: Nonbond update at step 916660 UPDECI: Nonbond update at step 916680 DYNA> 916700 1833.40000 -3773.96097 2043.97713 -5817.93809 299.57072 DYNA PROP> 21.02655 -3755.41581 2101.85406 18.54516 3785.52679 DYNA INTERN> 655.49458 953.72539 0.00000 386.40098 276.47108 DYNA EXTERN> -1833.43577 -3684.32676 0.00000 -2572.26760 0.00000 DYNA PRESS> 0.00000 -2523.68453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916700 UPDECI: Nonbond update at step 916720 UPDECI: Nonbond update at step 916740 UPDECI: Nonbond update at step 916760 UPDECI: Nonbond update at step 916780 DYNA> 916800 1833.60000 -3774.65106 2043.71400 -5818.36506 299.53216 DYNA PROP> 21.10689 -3755.19364 2100.59599 19.45741 672.87598 DYNA INTERN> 643.49062 961.43207 0.00000 381.00535 285.33427 DYNA EXTERN> -1841.89077 -3666.06348 0.00000 -2581.67311 0.00000 DYNA PRESS> 0.00000 -448.58399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 916800 1833.60000 -3774.65106 2043.71400 -5818.36506 299.53216 DYNA PROP> 21.10689 -3747.12297 2100.59599 27.52809 672.87598 DYNA INTERN> 643.49062 961.43207 0.00000 381.00535 285.33427 DYNA EXTERN> -1841.89077 -3666.06348 0.00000 -2581.67311 0.00000 DYNA PRESS> 0.00000 -448.58399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916800 UPDECI: Nonbond update at step 916820 UPDECI: Nonbond update at step 916840 UPDECI: Nonbond update at step 916860 UPDECI: Nonbond update at step 916880 DYNA> 916900 1833.80000 -3774.52823 2012.32812 -5786.85635 294.93216 DYNA PROP> 21.29454 -3755.45120 2069.70374 19.07703 1821.77067 DYNA INTERN> 669.84495 940.27373 0.00000 364.39373 313.80895 DYNA EXTERN> -1804.09010 -3703.42086 0.00000 -2567.66677 0.00000 DYNA PRESS> 0.00000 -1214.51378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 916900 UPDECI: Nonbond update at step 916920 UPDECI: Nonbond update at step 916940 UPDECI: Nonbond update at step 916960 UPDECI: Nonbond update at step 916980 DYNA> 917000 1834.00000 -3773.32336 2045.91912 -5819.24247 299.85535 DYNA PROP> 21.07697 -3753.70207 2103.24699 19.62129 3315.43648 DYNA INTERN> 666.71768 948.21980 0.00000 380.44701 297.36354 DYNA EXTERN> -1849.92351 -3700.42721 0.00000 -2561.63978 0.00000 DYNA PRESS> 0.00000 -2210.29099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1834.00000 -3773.62072 2028.33486 -5801.95558 297.27815 AVER PROP> 21.08771 -3754.52360 2085.62620 19.09712 2093.19364 AVER INTERN> 660.76373 937.21250 0.00000 373.98211 303.62928 AVER EXTERN> -1817.74885 -3699.18311 0.00000 -2560.61125 0.00000 AVER PRESS> 0.00000 -1395.46243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1834.00000 1.15006 24.55588 25.10756 3.59898 FLUC PROP> 0.19670 0.64173 24.00109 1.06481 889.71550 FLUC INTERN> 16.49826 23.09865 0.00000 11.16907 12.13056 FLUC EXTERN> 22.45558 18.98929 0.00000 10.07970 0.00000 FLUC PRESS> 0.00000 593.14367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.08884275E-03 -1.08884275E-03 E AT STEP 0 : -3753.9786 -3753.9786 CORR. COEFFICIENT : -0.48980267 -0.48980267 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 917000 1834.00000 -3773.32336 2045.91912 -5819.24247 299.85535 DYNA PROP> 21.07697 -3750.54422 2103.24699 22.77914 3315.43648 DYNA INTERN> 666.71768 948.21980 0.00000 380.44701 297.36354 DYNA EXTERN> -1849.92351 -3700.42721 0.00000 -2561.63978 0.00000 DYNA PRESS> 0.00000 -2210.29099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917000 UPDECI: Nonbond update at step 917020 UPDECI: Nonbond update at step 917040 UPDECI: Nonbond update at step 917060 UPDECI: Nonbond update at step 917080 DYNA> 917100 1834.20000 -3773.80134 2038.70077 -5812.50211 298.79741 DYNA PROP> 21.00487 -3754.19680 2095.97765 19.60454 1788.25351 DYNA INTERN> 655.20814 947.00080 0.00000 382.87140 294.42636 DYNA EXTERN> -1830.54735 -3694.52107 0.00000 -2566.94038 0.00000 DYNA PRESS> 0.00000 -1192.16901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917100 UPDECI: Nonbond update at step 917120 UPDECI: Nonbond update at step 917140 UPDECI: Nonbond update at step 917160 UPDECI: Nonbond update at step 917180 DYNA> 917200 1834.40000 -3773.73781 2041.62585 -5815.36366 299.22611 DYNA PROP> 21.04008 -3755.21983 2099.14460 18.51797 2251.89458 DYNA INTERN> 641.35302 932.82897 0.00000 396.74631 297.01767 DYNA EXTERN> -1786.80320 -3731.74673 0.00000 -2564.75971 0.00000 DYNA PRESS> 0.00000 -1501.26306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 917200 1834.40000 -3773.73781 2041.62585 -5815.36366 299.22611 DYNA PROP> 21.04008 -3758.82428 2099.14460 14.91352 2251.89458 DYNA INTERN> 641.35302 932.82897 0.00000 396.74631 297.01767 DYNA EXTERN> -1786.80320 -3731.74673 0.00000 -2564.75971 0.00000 DYNA PRESS> 0.00000 -1501.26306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917200 UPDECI: Nonbond update at step 917220 UPDECI: Nonbond update at step 917240 UPDECI: Nonbond update at step 917260 UPDECI: Nonbond update at step 917280 DYNA> 917300 1834.60000 -3771.34166 2006.63624 -5777.97790 294.09794 DYNA PROP> 21.42154 -3754.23513 2065.42195 17.10653 2106.64736 DYNA INTERN> 643.96818 977.29407 0.00000 393.91659 310.28892 DYNA EXTERN> -1840.26532 -3710.89694 0.00000 -2552.28339 0.00000 DYNA PRESS> 0.00000 -1404.43157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917300 UPDECI: Nonbond update at step 917320 UPDECI: Nonbond update at step 917340 UPDECI: Nonbond update at step 917360 UPDECI: Nonbond update at step 917380 DYNA> 917400 1834.80000 -3772.84227 2032.41900 -5805.26126 297.87673 DYNA PROP> 21.21777 -3753.89656 2090.02579 18.94570 2550.90066 DYNA INTERN> 641.80482 951.22230 0.00000 376.92803 324.28007 DYNA EXTERN> -1824.57579 -3738.45933 0.00000 -2536.46137 0.00000 DYNA PRESS> 0.00000 -1700.60044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 917400 1834.80000 -3772.84227 2032.41900 -5805.26126 297.87673 DYNA PROP> 21.21777 -3753.33345 2090.02579 19.50882 2550.90066 DYNA INTERN> 641.80482 951.22230 0.00000 376.92803 324.28007 DYNA EXTERN> -1824.57579 -3738.45933 0.00000 -2536.46137 0.00000 DYNA PRESS> 0.00000 -1700.60044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917400 UPDECI: Nonbond update at step 917420 UPDECI: Nonbond update at step 917440 UPDECI: Nonbond update at step 917460 UPDECI: Nonbond update at step 917480 DYNA> 917500 1835.00000 -3775.85210 2090.56556 -5866.41765 306.39885 DYNA PROP> 20.51007 -3753.27825 2144.54787 22.57385 999.62428 DYNA INTERN> 624.42691 946.24876 0.00000 379.22996 292.13708 DYNA EXTERN> -1866.85133 -3714.20852 0.00000 -2527.40051 0.00000 DYNA PRESS> 0.00000 -666.41619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917500 UPDECI: Nonbond update at step 917520 UPDECI: Nonbond update at step 917540 UPDECI: Nonbond update at step 917560 UPDECI: Nonbond update at step 917580 DYNA> 917600 1835.20000 -3771.94958 1996.91414 -5768.86372 292.67305 DYNA PROP> 21.34674 -3753.61873 2054.93559 18.33085 1676.88390 DYNA INTERN> 661.14539 966.44622 0.00000 393.87362 304.51364 DYNA EXTERN> -1836.93324 -3732.26614 0.00000 -2525.64320 0.00000 DYNA PRESS> 0.00000 -1117.92260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 917600 1835.20000 -3771.94958 1996.91414 -5768.86372 292.67305 DYNA PROP> 21.34674 -3757.82067 2054.93559 14.12891 1676.88390 DYNA INTERN> 661.14539 966.44622 0.00000 393.87362 304.51364 DYNA EXTERN> -1836.93324 -3732.26614 0.00000 -2525.64320 0.00000 DYNA PRESS> 0.00000 -1117.92260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917600 UPDECI: Nonbond update at step 917620 UPDECI: Nonbond update at step 917640 UPDECI: Nonbond update at step 917660 UPDECI: Nonbond update at step 917680 DYNA> 917700 1835.40000 -3774.25024 2070.57806 -5844.82830 303.46943 DYNA PROP> 21.07643 -3753.21275 2126.56099 21.03749 2725.25213 DYNA INTERN> 646.36757 941.55904 0.00000 374.30954 319.32473 DYNA EXTERN> -1864.09252 -3716.08265 0.00000 -2546.21402 0.00000 DYNA PRESS> 0.00000 -1816.83475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917700 UPDECI: Nonbond update at step 917720 UPDECI: Nonbond update at step 917740 UPDECI: Nonbond update at step 917760 UPDECI: Nonbond update at step 917780 DYNA> 917800 1835.60000 -3772.46712 2026.42884 -5798.89595 296.99880 DYNA PROP> 21.17074 -3752.45300 2083.50767 20.01412 2610.21959 DYNA INTERN> 676.29852 917.59177 0.00000 416.72247 306.64306 DYNA EXTERN> -1812.32551 -3753.90506 0.00000 -2549.92120 0.00000 DYNA PRESS> 0.00000 -1740.14640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 917800 1835.60000 -3772.46712 2026.42884 -5798.89595 296.99880 DYNA PROP> 21.17074 -3754.51775 2083.50767 17.94937 2610.21959 DYNA INTERN> 676.29852 917.59177 0.00000 416.72247 306.64306 DYNA EXTERN> -1812.32551 -3753.90506 0.00000 -2549.92120 0.00000 DYNA PRESS> 0.00000 -1740.14640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917800 UPDECI: Nonbond update at step 917820 UPDECI: Nonbond update at step 917840 UPDECI: Nonbond update at step 917860 UPDECI: Nonbond update at step 917880 DYNA> 917900 1835.80000 -3770.60971 2024.21779 -5794.82750 296.67474 DYNA PROP> 21.52770 -3753.25339 2083.35712 17.35632 3494.45496 DYNA INTERN> 686.35222 925.73154 0.00000 377.39284 333.69439 DYNA EXTERN> -1875.00665 -3682.95325 0.00000 -2560.03859 0.00000 DYNA PRESS> 0.00000 -2329.63664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 917900 UPDECI: Nonbond update at step 917920 UPDECI: Nonbond update at step 917940 UPDECI: Nonbond update at step 917960 UPDECI: Nonbond update at step 917980 DYNA> 918000 1836.00000 -3771.97742 2022.61137 -5794.58879 296.43930 DYNA PROP> 21.14597 -3752.02507 2079.75862 19.95235 3052.43592 DYNA INTERN> 648.24940 964.34847 0.00000 389.17607 319.58827 DYNA EXTERN> -1818.78337 -3752.33203 0.00000 -2544.83561 0.00000 DYNA PRESS> 0.00000 -2034.95728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1836.00000 -3772.70664 2032.41077 -5805.11741 297.87553 AVER PROP> 21.11274 -3753.58212 2089.78762 19.12452 2073.99275 AVER INTERN> 661.36225 946.58885 0.00000 387.47664 303.27232 AVER EXTERN> -1836.13436 -3719.23029 0.00000 -2548.45283 0.00000 AVER PRESS> 0.00000 -1382.66183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1836.00000 1.29628 25.11668 25.83039 3.68117 FLUC PROP> 0.22996 0.70180 24.44147 1.21830 659.08254 FLUC INTERN> 17.78034 20.58170 0.00000 12.04093 12.27385 FLUC EXTERN> 20.87934 19.90901 0.00000 14.24994 0.00000 FLUC PRESS> 0.00000 439.38836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.02508132E-03 2.02508132E-03 E AT STEP 0 : -3754.5957 -3754.5957 CORR. COEFFICIENT : 0.83298217 0.83298217 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 918000 1836.00000 -3771.97742 2022.61137 -5794.58879 296.43930 DYNA PROP> 21.14597 -3751.37167 2079.75862 20.60575 3052.43592 DYNA INTERN> 648.24940 964.34847 0.00000 389.17607 319.58827 DYNA EXTERN> -1818.78337 -3752.33203 0.00000 -2544.83561 0.00000 DYNA PRESS> 0.00000 -2034.95728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918000 UPDECI: Nonbond update at step 918020 UPDECI: Nonbond update at step 918040 UPDECI: Nonbond update at step 918060 UPDECI: Nonbond update at step 918080 DYNA> 918100 1836.20000 -3770.27053 2052.05084 -5822.32137 300.75403 DYNA PROP> 21.14453 -3751.32364 2109.08657 18.94689 2206.74659 DYNA INTERN> 673.18668 944.89817 0.00000 371.98472 302.32138 DYNA EXTERN> -1875.08905 -3692.21512 0.00000 -2547.40816 0.00000 DYNA PRESS> 0.00000 -1471.16440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918100 UPDECI: Nonbond update at step 918120 UPDECI: Nonbond update at step 918140 UPDECI: Nonbond update at step 918160 UPDECI: Nonbond update at step 918180 DYNA> 918200 1836.40000 -3768.32794 2003.60186 -5771.92980 293.65322 DYNA PROP> 21.49240 -3751.53653 2063.13774 16.79141 1711.96934 DYNA INTERN> 687.28073 942.97378 0.00000 406.79384 292.35842 DYNA EXTERN> -1825.86739 -3728.33594 0.00000 -2547.13325 0.00000 DYNA PRESS> 0.00000 -1141.31289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 918200 1836.40000 -3768.32794 2003.60186 -5771.92980 293.65322 DYNA PROP> 21.49240 -3749.94933 2063.13774 18.37861 1711.96934 DYNA INTERN> 687.28073 942.97378 0.00000 406.79384 292.35842 DYNA EXTERN> -1825.86739 -3728.33594 0.00000 -2547.13325 0.00000 DYNA PRESS> 0.00000 -1141.31289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918200 UPDECI: Nonbond update at step 918220 UPDECI: Nonbond update at step 918240 UPDECI: Nonbond update at step 918260 UPDECI: Nonbond update at step 918280 DYNA> 918300 1836.60000 -3772.39503 2067.38100 -5839.77603 303.00086 DYNA PROP> 20.75698 -3751.22591 2123.23347 21.16912 1702.09135 DYNA INTERN> 648.03208 919.26666 0.00000 385.50650 297.58098 DYNA EXTERN> -1827.66228 -3709.15927 0.00000 -2553.34071 0.00000 DYNA PRESS> 0.00000 -1134.72757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918300 UPDECI: Nonbond update at step 918320 UPDECI: Nonbond update at step 918340 UPDECI: Nonbond update at step 918360 UPDECI: Nonbond update at step 918380 DYNA> 918400 1836.80000 -3771.72730 2037.39492 -5809.12223 298.60602 DYNA PROP> 21.09043 -3751.88014 2095.13430 19.84716 2700.19830 DYNA INTERN> 667.17636 947.95898 0.00000 355.40280 320.22590 DYNA EXTERN> -1860.56618 -3683.19806 0.00000 -2556.12204 0.00000 DYNA PRESS> 0.00000 -1800.13220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 918400 1836.80000 -3771.72730 2037.39492 -5809.12223 298.60602 DYNA PROP> 21.09043 -3747.27516 2095.13430 24.45215 2700.19830 DYNA INTERN> 667.17636 947.95898 0.00000 355.40280 320.22590 DYNA EXTERN> -1860.56618 -3683.19806 0.00000 -2556.12204 0.00000 DYNA PRESS> 0.00000 -1800.13220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918400 UPDECI: Nonbond update at step 918420 UPDECI: Nonbond update at step 918440 UPDECI: Nonbond update at step 918460 UPDECI: Nonbond update at step 918480 DYNA> 918500 1837.00000 -3770.71162 2029.31142 -5800.02304 297.42128 DYNA PROP> 21.28092 -3751.97784 2087.77313 18.73379 2335.43300 DYNA INTERN> 687.64069 934.02536 0.00000 381.82096 298.62719 DYNA EXTERN> -1810.60746 -3753.75072 0.00000 -2537.77906 0.00000 DYNA PRESS> 0.00000 -1556.95533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918500 UPDECI: Nonbond update at step 918520 UPDECI: Nonbond update at step 918540 UPDECI: Nonbond update at step 918560 UPDECI: Nonbond update at step 918580 DYNA> 918600 1837.20000 -3771.39407 2054.75225 -5826.14633 301.14995 DYNA PROP> 20.80887 -3751.00853 2112.11854 20.38554 979.57929 DYNA INTERN> 624.23173 975.64175 0.00000 358.10016 316.72235 DYNA EXTERN> -1866.15519 -3705.04006 0.00000 -2529.64708 0.00000 DYNA PRESS> 0.00000 -653.05286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 918600 1837.20000 -3771.39407 2054.75225 -5826.14633 301.14995 DYNA PROP> 20.80887 -3757.38333 2112.11854 14.01075 979.57929 DYNA INTERN> 624.23173 975.64175 0.00000 358.10016 316.72235 DYNA EXTERN> -1866.15519 -3705.04006 0.00000 -2529.64708 0.00000 DYNA PRESS> 0.00000 -653.05286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918600 UPDECI: Nonbond update at step 918620 UPDECI: Nonbond update at step 918640 UPDECI: Nonbond update at step 918660 UPDECI: Nonbond update at step 918680 DYNA> 918700 1837.40000 -3771.62921 2020.47623 -5792.10544 296.12637 DYNA PROP> 21.17639 -3751.55281 2078.02843 20.07640 939.97263 DYNA INTERN> 670.19277 972.53858 0.00000 364.14059 302.06833 DYNA EXTERN> -1852.83278 -3717.94615 0.00000 -2530.26678 0.00000 DYNA PRESS> 0.00000 -626.64842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918700 UPDECI: Nonbond update at step 918720 UPDECI: Nonbond update at step 918740 UPDECI: Nonbond update at step 918760 UPDECI: Nonbond update at step 918780 DYNA> 918800 1837.60000 -3772.56092 2058.05292 -5830.61384 301.63371 DYNA PROP> 20.98057 -3751.93187 2115.02698 20.62904 2291.03176 DYNA INTERN> 650.18126 937.59552 0.00000 384.62685 287.15576 DYNA EXTERN> -1842.57555 -3700.78769 0.00000 -2546.80999 0.00000 DYNA PRESS> 0.00000 -1527.35450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 918800 1837.60000 -3772.56092 2058.05292 -5830.61384 301.63371 DYNA PROP> 20.98057 -3756.38433 2115.02698 16.17659 2291.03176 DYNA INTERN> 650.18126 937.59552 0.00000 384.62685 287.15576 DYNA EXTERN> -1842.57555 -3700.78769 0.00000 -2546.80999 0.00000 DYNA PRESS> 0.00000 -1527.35450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918800 UPDECI: Nonbond update at step 918820 UPDECI: Nonbond update at step 918840 UPDECI: Nonbond update at step 918860 UPDECI: Nonbond update at step 918880 DYNA> 918900 1837.80000 -3770.48432 1990.88851 -5761.37284 291.78991 DYNA PROP> 21.25611 -3752.02653 2049.90752 18.45780 2114.33823 DYNA INTERN> 661.51710 1011.31459 0.00000 359.92794 324.93178 DYNA EXTERN> -1836.17781 -3734.22611 0.00000 -2548.66032 0.00000 DYNA PRESS> 0.00000 -1409.55882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 918900 UPDECI: Nonbond update at step 918920 UPDECI: Nonbond update at step 918940 UPDECI: Nonbond update at step 918960 UPDECI: Nonbond update at step 918980 DYNA> 919000 1838.00000 -3770.80015 2057.87239 -5828.67254 301.60725 DYNA PROP> 21.32940 -3751.70875 2116.47168 19.09140 816.93787 DYNA INTERN> 663.23319 932.55658 0.00000 381.95008 292.43138 DYNA EXTERN> -1820.87524 -3729.26385 0.00000 -2548.70467 0.00000 DYNA PRESS> 0.00000 -544.62524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1838.00000 -3770.92205 2036.19889 -5807.12094 298.43072 AVER PROP> 21.20499 -3751.60951 2094.14644 19.31254 2084.44876 AVER INTERN> 666.83426 950.04111 0.00000 372.65545 306.57955 AVER EXTERN> -1842.32790 -3715.95789 0.00000 -2544.94552 0.00000 AVER PRESS> 0.00000 -1389.63250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1838.00000 1.18333 24.04636 24.75855 3.52430 FLUC PROP> 0.23221 0.36541 23.33739 1.22444 736.65398 FLUC INTERN> 17.28085 20.99215 0.00000 16.89772 11.91429 FLUC EXTERN> 19.96178 18.21851 0.00000 8.74763 0.00000 FLUC PRESS> 0.00000 491.10265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.19521293E-04 -4.19521293E-04 E AT STEP 0 : -3751.3995 -3751.3995 CORR. COEFFICIENT : -0.33141995 -0.33141995 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 919000 1838.00000 -3770.80015 2057.87239 -5828.67254 301.60725 DYNA PROP> 21.32940 -3756.99641 2116.47168 13.80374 816.93787 DYNA INTERN> 663.23319 932.55658 0.00000 381.95008 292.43138 DYNA EXTERN> -1820.87524 -3729.26385 0.00000 -2548.70467 0.00000 DYNA PRESS> 0.00000 -544.62524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919000 UPDECI: Nonbond update at step 919020 UPDECI: Nonbond update at step 919040 UPDECI: Nonbond update at step 919060 UPDECI: Nonbond update at step 919080 DYNA> 919100 1838.20000 -3772.55083 2042.15616 -5814.70699 299.30384 DYNA PROP> 21.04915 -3751.77955 2099.92695 20.77128 2838.13008 DYNA INTERN> 651.12304 940.23836 0.00000 370.95104 313.28062 DYNA EXTERN> -1814.51400 -3726.43469 0.00000 -2549.35136 0.00000 DYNA PRESS> 0.00000 -1892.08672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919100 UPDECI: Nonbond update at step 919120 UPDECI: Nonbond update at step 919140 UPDECI: Nonbond update at step 919160 UPDECI: Nonbond update at step 919180 DYNA> 919200 1838.40000 -3772.30724 2039.69459 -5812.00183 298.94306 DYNA PROP> 21.46181 -3752.70533 2098.05569 19.60191 1910.81360 DYNA INTERN> 681.08793 949.87257 0.00000 369.06357 284.84479 DYNA EXTERN> -1825.29567 -3700.00784 0.00000 -2571.56719 0.00000 DYNA PRESS> 0.00000 -1273.87573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 919200 1838.40000 -3772.30724 2039.69459 -5812.00183 298.94306 DYNA PROP> 21.46181 -3756.04442 2098.05569 16.26282 1910.81360 DYNA INTERN> 681.08793 949.87257 0.00000 369.06357 284.84479 DYNA EXTERN> -1825.29567 -3700.00784 0.00000 -2571.56719 0.00000 DYNA PRESS> 0.00000 -1273.87573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919200 UPDECI: Nonbond update at step 919220 UPDECI: Nonbond update at step 919240 UPDECI: Nonbond update at step 919260 UPDECI: Nonbond update at step 919280 DYNA> 919300 1838.60000 -3772.19256 2018.87957 -5791.07212 295.89236 DYNA PROP> 21.54274 -3753.72208 2078.65724 18.47047 1756.98080 DYNA INTERN> 685.37768 939.78008 0.00000 372.36787 293.27879 DYNA EXTERN> -1805.35621 -3703.18721 0.00000 -2573.33311 0.00000 DYNA PRESS> 0.00000 -1171.32053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919300 UPDECI: Nonbond update at step 919320 UPDECI: Nonbond update at step 919340 UPDECI: Nonbond update at step 919360 UPDECI: Nonbond update at step 919380 DYNA> 919400 1838.80000 -3773.32475 2050.21171 -5823.53646 300.48448 DYNA PROP> 21.07677 -3752.78238 2107.78397 20.54237 1978.23048 DYNA INTERN> 663.70804 936.29875 0.00000 368.85257 304.87518 DYNA EXTERN> -1816.13073 -3714.78731 0.00000 -2566.35297 0.00000 DYNA PRESS> 0.00000 -1318.82032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 919400 1838.80000 -3773.32475 2050.21171 -5823.53646 300.48448 DYNA PROP> 21.07677 -3756.65087 2107.78397 16.67388 1978.23048 DYNA INTERN> 663.70804 936.29875 0.00000 368.85257 304.87518 DYNA EXTERN> -1816.13073 -3714.78731 0.00000 -2566.35297 0.00000 DYNA PRESS> 0.00000 -1318.82032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919400 UPDECI: Nonbond update at step 919420 UPDECI: Nonbond update at step 919440 UPDECI: Nonbond update at step 919460 UPDECI: Nonbond update at step 919480 DYNA> 919500 1839.00000 -3770.58793 2009.76519 -5780.35313 294.55653 DYNA PROP> 21.74123 -3753.16493 2071.31333 17.42300 2313.32882 DYNA INTERN> 680.52812 978.67902 0.00000 368.23273 311.95368 DYNA EXTERN> -1846.11388 -3712.68573 0.00000 -2560.94708 0.00000 DYNA PRESS> 0.00000 -1542.21922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919500 UPDECI: Nonbond update at step 919520 UPDECI: Nonbond update at step 919540 UPDECI: Nonbond update at step 919560 UPDECI: Nonbond update at step 919580 DYNA> 919600 1839.20000 -3773.32371 2054.42093 -5827.74463 301.10139 DYNA PROP> 21.17762 -3752.90735 2113.06911 20.41635 3101.56825 DYNA INTERN> 678.95880 953.63803 0.00000 339.72273 298.52800 DYNA EXTERN> -1824.06032 -3707.61009 0.00000 -2566.92178 0.00000 DYNA PRESS> 0.00000 -2067.71217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 919600 1839.20000 -3773.32371 2054.42093 -5827.74463 301.10139 DYNA PROP> 21.17762 -3756.35474 2113.06911 16.96896 3101.56825 DYNA INTERN> 678.95880 953.63803 0.00000 339.72273 298.52800 DYNA EXTERN> -1824.06032 -3707.61009 0.00000 -2566.92178 0.00000 DYNA PRESS> 0.00000 -2067.71217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919600 UPDECI: Nonbond update at step 919620 UPDECI: Nonbond update at step 919640 UPDECI: Nonbond update at step 919660 UPDECI: Nonbond update at step 919680 DYNA> 919700 1839.40000 -3771.24539 2029.52353 -5800.76892 297.45237 DYNA PROP> 21.25884 -3752.51838 2088.12990 18.72701 2329.82954 DYNA INTERN> 655.47437 981.53728 0.00000 352.12089 310.71446 DYNA EXTERN> -1835.56990 -3698.12573 0.00000 -2566.92029 0.00000 DYNA PRESS> 0.00000 -1553.21969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919700 UPDECI: Nonbond update at step 919720 UPDECI: Nonbond update at step 919740 UPDECI: Nonbond update at step 919760 UPDECI: Nonbond update at step 919780 DYNA> 919800 1839.60000 -3770.66524 2060.67477 -5831.34001 302.01797 DYNA PROP> 21.24106 -3751.73377 2119.17900 18.93147 2653.95582 DYNA INTERN> 667.01190 935.52964 0.00000 342.29715 307.47997 DYNA EXTERN> -1806.48952 -3712.70143 0.00000 -2564.46769 0.00000 DYNA PRESS> 0.00000 -1769.30388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 919800 1839.60000 -3770.66524 2060.67477 -5831.34001 302.01797 DYNA PROP> 21.24106 -3755.72266 2119.17900 14.94258 2653.95582 DYNA INTERN> 667.01190 935.52964 0.00000 342.29715 307.47997 DYNA EXTERN> -1806.48952 -3712.70143 0.00000 -2564.46769 0.00000 DYNA PRESS> 0.00000 -1769.30388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919800 UPDECI: Nonbond update at step 919820 UPDECI: Nonbond update at step 919840 UPDECI: Nonbond update at step 919860 UPDECI: Nonbond update at step 919880 DYNA> 919900 1839.80000 -3769.46994 2033.18600 -5802.65593 297.98915 DYNA PROP> 21.14359 -3750.40641 2091.48914 19.06353 1852.91811 DYNA INTERN> 650.78187 982.55302 0.00000 347.75166 322.17117 DYNA EXTERN> -1831.01555 -3719.21344 0.00000 -2555.68466 0.00000 DYNA PRESS> 0.00000 -1235.27874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 919900 UPDECI: Nonbond update at step 919920 UPDECI: Nonbond update at step 919940 UPDECI: Nonbond update at step 919960 UPDECI: Nonbond update at step 919980 DYNA> 920000 1840.00000 -3769.20852 2039.06839 -5808.27691 298.85129 DYNA PROP> 21.33352 -3750.68283 2097.84692 18.52569 2083.03794 DYNA INTERN> 673.63736 922.28035 0.00000 376.74233 311.88254 DYNA EXTERN> -1799.29808 -3750.29928 0.00000 -2543.22214 0.00000 DYNA PRESS> 0.00000 -1388.69196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1840.00000 -3771.72023 2037.14317 -5808.86339 298.56912 AVER PROP> 21.25583 -3752.21706 2095.65277 19.50317 2137.25322 AVER INTERN> 668.82475 948.74366 0.00000 364.32472 306.47931 AVER EXTERN> -1824.91011 -3710.44228 0.00000 -2561.88344 0.00000 AVER PRESS> 0.00000 -1424.83548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1840.00000 1.47722 23.77082 24.38995 3.48392 FLUC PROP> 0.23425 0.92631 23.09933 1.16770 718.42564 FLUC INTERN> 17.29323 21.25396 0.00000 10.44152 11.90509 FLUC EXTERN> 19.75359 19.12465 0.00000 8.41167 0.00000 FLUC PRESS> 0.00000 478.95042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60310215E-03 1.60310215E-03 E AT STEP 0 : -3753.0194 -3753.0194 CORR. COEFFICIENT : 0.49958765 0.49958765 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 920000 1840.00000 -3769.20852 2039.06839 -5808.27691 298.85129 DYNA PROP> 21.33352 -3753.66416 2097.84692 15.54436 2083.03794 DYNA INTERN> 673.63736 922.28035 0.00000 376.74233 311.88254 DYNA EXTERN> -1799.29808 -3750.29928 0.00000 -2543.22214 0.00000 DYNA PRESS> 0.00000 -1388.69196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920000 UPDECI: Nonbond update at step 920020 UPDECI: Nonbond update at step 920040 UPDECI: Nonbond update at step 920060 UPDECI: Nonbond update at step 920080 DYNA> 920100 1840.20000 -3770.31460 2053.53129 -5823.84588 300.97101 DYNA PROP> 21.33131 -3750.96216 2112.33783 19.35243 2519.45389 DYNA INTERN> 689.10306 956.08549 0.00000 370.71941 269.25977 DYNA EXTERN> -1863.61848 -3681.75087 0.00000 -2563.64427 0.00000 DYNA PRESS> 0.00000 -1679.63593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920100 UPDECI: Nonbond update at step 920120 UPDECI: Nonbond update at step 920140 UPDECI: Nonbond update at step 920160 UPDECI: Nonbond update at step 920180 DYNA> 920200 1840.40000 -3769.52651 2014.78326 -5784.30977 295.29199 DYNA PROP> 21.52708 -3751.72134 2074.75478 17.80517 1498.50764 DYNA INTERN> 675.17711 926.90525 0.00000 368.14740 326.54735 DYNA EXTERN> -1796.36361 -3707.53905 0.00000 -2577.18422 0.00000 DYNA PRESS> 0.00000 -999.00509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 920200 1840.40000 -3769.52651 2014.78326 -5784.30977 295.29199 DYNA PROP> 21.52708 -3753.79479 2074.75478 15.73172 1498.50764 DYNA INTERN> 675.17711 926.90525 0.00000 368.14740 326.54735 DYNA EXTERN> -1796.36361 -3707.53905 0.00000 -2577.18422 0.00000 DYNA PRESS> 0.00000 -999.00509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920200 UPDECI: Nonbond update at step 920220 UPDECI: Nonbond update at step 920240 UPDECI: Nonbond update at step 920260 UPDECI: Nonbond update at step 920280 DYNA> 920300 1840.60000 -3771.54746 2020.81203 -5792.35949 296.17559 DYNA PROP> 21.00095 -3751.04602 2078.39785 20.50144 2430.75857 DYNA INTERN> 664.41462 956.99081 0.00000 368.43017 301.31183 DYNA EXTERN> -1827.32564 -3673.95704 0.00000 -2582.22424 0.00000 DYNA PRESS> 0.00000 -1620.50572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920300 UPDECI: Nonbond update at step 920320 UPDECI: Nonbond update at step 920340 UPDECI: Nonbond update at step 920360 UPDECI: Nonbond update at step 920380 DYNA> 920400 1840.80000 -3768.20514 2020.15255 -5788.35769 296.07893 DYNA PROP> 21.56040 -3750.48174 2080.22672 17.72340 1826.03656 DYNA INTERN> 687.45709 959.66569 0.00000 350.07701 302.46962 DYNA EXTERN> -1820.86523 -3703.31426 0.00000 -2563.84760 0.00000 DYNA PRESS> 0.00000 -1217.35770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 920400 1840.80000 -3768.20514 2020.15255 -5788.35769 296.07893 DYNA PROP> 21.56040 -3756.28927 2080.22672 11.91587 1826.03656 DYNA INTERN> 687.45709 959.66569 0.00000 350.07701 302.46962 DYNA EXTERN> -1820.86523 -3703.31426 0.00000 -2563.84760 0.00000 DYNA PRESS> 0.00000 -1217.35770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920400 UPDECI: Nonbond update at step 920420 UPDECI: Nonbond update at step 920440 UPDECI: Nonbond update at step 920460 UPDECI: Nonbond update at step 920480 DYNA> 920500 1841.00000 -3768.76680 2033.23772 -5802.00452 297.99673 DYNA PROP> 21.23102 -3749.63753 2092.16154 19.12927 773.69710 DYNA INTERN> 668.83563 957.84736 0.00000 354.00221 311.14099 DYNA EXTERN> -1851.63032 -3698.75130 0.00000 -2543.44910 0.00000 DYNA PRESS> 0.00000 -515.79807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920500 UPDECI: Nonbond update at step 920520 UPDECI: Nonbond update at step 920540 UPDECI: Nonbond update at step 920560 UPDECI: Nonbond update at step 920580 DYNA> 920600 1841.20000 -3772.01101 2094.07994 -5866.09095 306.91393 DYNA PROP> 20.49885 -3749.96147 2149.95981 22.04954 1924.06446 DYNA INTERN> 625.52087 905.28225 0.00000 371.36669 307.50232 DYNA EXTERN> -1819.74695 -3723.93996 0.00000 -2532.07618 0.00000 DYNA PRESS> 0.00000 -1282.70964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 920600 1841.20000 -3772.01101 2094.07994 -5866.09095 306.91393 DYNA PROP> 20.49885 -3757.83354 2149.95981 14.17747 1924.06446 DYNA INTERN> 625.52087 905.28225 0.00000 371.36669 307.50232 DYNA EXTERN> -1819.74695 -3723.93996 0.00000 -2532.07618 0.00000 DYNA PRESS> 0.00000 -1282.70964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920600 UPDECI: Nonbond update at step 920620 UPDECI: Nonbond update at step 920640 UPDECI: Nonbond update at step 920660 UPDECI: Nonbond update at step 920680 DYNA> 920700 1841.40000 -3765.75511 1994.45498 -5760.21008 292.31263 DYNA PROP> 21.88223 -3749.81799 2056.87049 15.93712 2140.54677 DYNA INTERN> 692.90445 953.27480 0.00000 374.45860 319.95933 DYNA EXTERN> -1844.48505 -3726.85647 0.00000 -2529.46573 0.00000 DYNA PRESS> 0.00000 -1427.03118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920700 UPDECI: Nonbond update at step 920720 UPDECI: Nonbond update at step 920740 UPDECI: Nonbond update at step 920760 UPDECI: Nonbond update at step 920780 DYNA> 920800 1841.60000 -3769.91463 2048.13772 -5818.05236 300.18051 DYNA PROP> 21.41631 -3749.86027 2107.69217 20.05436 1828.30663 DYNA INTERN> 666.04048 951.11837 0.00000 345.30479 304.05799 DYNA EXTERN> -1876.08021 -3674.55023 0.00000 -2533.94353 0.00000 DYNA PRESS> 0.00000 -1218.87109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 920800 1841.60000 -3769.91463 2048.13772 -5818.05236 300.18051 DYNA PROP> 21.41631 -3750.27575 2107.69217 19.63888 1828.30663 DYNA INTERN> 666.04048 951.11837 0.00000 345.30479 304.05799 DYNA EXTERN> -1876.08021 -3674.55023 0.00000 -2533.94353 0.00000 DYNA PRESS> 0.00000 -1218.87109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920800 UPDECI: Nonbond update at step 920820 UPDECI: Nonbond update at step 920840 UPDECI: Nonbond update at step 920860 UPDECI: Nonbond update at step 920880 DYNA> 920900 1841.80000 -3768.96885 2017.56197 -5786.53081 295.69925 DYNA PROP> 21.64161 -3749.88842 2077.56559 19.08043 2187.04621 DYNA INTERN> 683.12098 952.95548 0.00000 345.92369 309.37931 DYNA EXTERN> -1855.15735 -3675.54035 0.00000 -2547.21258 0.00000 DYNA PRESS> 0.00000 -1458.03080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 920900 UPDECI: Nonbond update at step 920920 UPDECI: Nonbond update at step 920940 UPDECI: Nonbond update at step 920960 UPDECI: Nonbond update at step 920980 DYNA> 921000 1842.00000 -3770.35820 2019.60051 -5789.95871 295.99802 DYNA PROP> 21.45139 -3750.51899 2078.61202 19.83921 2325.37597 DYNA INTERN> 703.40883 935.03558 0.00000 368.91405 298.12361 DYNA EXTERN> -1845.39360 -3689.63422 0.00000 -2560.41297 0.00000 DYNA PRESS> 0.00000 -1550.25065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1842.00000 -3769.94680 2036.96330 -5806.91011 298.54276 AVER PROP> 21.32859 -3750.32835 2095.81573 19.61846 2084.39077 AVER INTERN> 671.96216 939.46941 0.00000 365.09809 307.45452 AVER EXTERN> -1833.80559 -3704.21216 0.00000 -2552.87653 0.00000 AVER PRESS> 0.00000 -1389.59385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1842.00000 1.30823 23.65540 24.43732 3.46700 FLUC PROP> 0.24453 0.70200 22.91362 1.25320 669.33951 FLUC INTERN> 18.70980 20.66303 0.00000 12.61130 13.73149 FLUC EXTERN> 22.14964 20.23039 0.00000 18.40400 0.00000 FLUC PRESS> 0.00000 446.22634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68787476E-03 1.68787476E-03 E AT STEP 0 : -3751.1731 -3751.1731 CORR. COEFFICIENT : 0.69408310 0.69408310 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 921000 1842.00000 -3770.35820 2019.60051 -5789.95871 295.99802 DYNA PROP> 21.45139 -3752.70439 2078.61202 17.65382 2325.37597 DYNA INTERN> 703.40883 935.03558 0.00000 368.91405 298.12361 DYNA EXTERN> -1845.39360 -3689.63422 0.00000 -2560.41297 0.00000 DYNA PRESS> 0.00000 -1550.25065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921000 UPDECI: Nonbond update at step 921020 UPDECI: Nonbond update at step 921040 UPDECI: Nonbond update at step 921060 UPDECI: Nonbond update at step 921080 DYNA> 921100 1842.20000 -3771.88437 2072.44185 -5844.32622 303.74259 DYNA PROP> 21.14128 -3749.41935 2129.39810 22.46502 3119.96254 DYNA INTERN> 685.77589 911.32829 0.00000 353.90492 305.68931 DYNA EXTERN> -1863.36708 -3684.72006 0.00000 -2552.93750 0.00000 DYNA PRESS> 0.00000 -2079.97503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921100 UPDECI: Nonbond update at step 921120 UPDECI: Nonbond update at step 921140 UPDECI: Nonbond update at step 921160 UPDECI: Nonbond update at step 921180 DYNA> 921200 1842.40000 -3767.59721 2037.35271 -5804.94992 298.59983 DYNA PROP> 21.77995 -3749.73023 2099.00330 17.86697 2326.51885 DYNA INTERN> 696.01277 921.76811 0.00000 378.98744 303.75443 DYNA EXTERN> -1862.13350 -3683.26337 0.00000 -2560.07581 0.00000 DYNA PRESS> 0.00000 -1551.01257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 921200 1842.40000 -3767.59721 2037.35271 -5804.94992 298.59983 DYNA PROP> 21.77995 -3753.76457 2099.00330 13.83263 2326.51885 DYNA INTERN> 696.01277 921.76811 0.00000 378.98744 303.75443 DYNA EXTERN> -1862.13350 -3683.26337 0.00000 -2560.07581 0.00000 DYNA PRESS> 0.00000 -1551.01257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921200 UPDECI: Nonbond update at step 921220 UPDECI: Nonbond update at step 921240 UPDECI: Nonbond update at step 921260 UPDECI: Nonbond update at step 921280 DYNA> 921300 1842.60000 -3769.30110 2053.14947 -5822.45057 300.91505 DYNA PROP> 21.60516 -3749.25450 2112.88857 20.04660 2234.33719 DYNA INTERN> 704.62060 932.83391 0.00000 359.06427 288.61945 DYNA EXTERN> -1840.33316 -3728.68997 0.00000 -2538.56567 0.00000 DYNA PRESS> 0.00000 -1489.55813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921300 UPDECI: Nonbond update at step 921320 UPDECI: Nonbond update at step 921340 UPDECI: Nonbond update at step 921360 UPDECI: Nonbond update at step 921380 DYNA> 921400 1842.80000 -3768.55490 1993.27916 -5761.83405 292.14029 DYNA PROP> 21.75272 -3749.54805 2054.36082 19.00684 2689.73791 DYNA INTERN> 679.91429 970.43523 0.00000 366.55443 326.89769 DYNA EXTERN> -1850.52525 -3706.62430 0.00000 -2548.48614 0.00000 DYNA PRESS> 0.00000 -1793.15861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 921400 1842.80000 -3768.55490 1993.27916 -5761.83405 292.14029 DYNA PROP> 21.75272 -3748.22660 2054.36082 20.32829 2689.73791 DYNA INTERN> 679.91429 970.43523 0.00000 366.55443 326.89769 DYNA EXTERN> -1850.52525 -3706.62430 0.00000 -2548.48614 0.00000 DYNA PRESS> 0.00000 -1793.15861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921400 UPDECI: Nonbond update at step 921420 UPDECI: Nonbond update at step 921440 UPDECI: Nonbond update at step 921460 UPDECI: Nonbond update at step 921480 DYNA> 921500 1843.00000 -3768.98158 2065.87208 -5834.85366 302.77971 DYNA PROP> 21.43965 -3748.31789 2124.91964 20.66369 1686.72208 DYNA INTERN> 695.46690 912.15246 0.00000 359.68780 297.00991 DYNA EXTERN> -1828.10884 -3743.02737 0.00000 -2528.03451 0.00000 DYNA PRESS> 0.00000 -1124.48138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921500 UPDECI: Nonbond update at step 921520 UPDECI: Nonbond update at step 921540 UPDECI: Nonbond update at step 921560 UPDECI: Nonbond update at step 921580 DYNA> 921600 1843.20000 -3767.48757 2049.63290 -5817.12046 300.39965 DYNA PROP> 21.58747 -3748.07630 2109.73330 19.41127 1865.72893 DYNA INTERN> 681.64120 932.08591 0.00000 378.49764 299.80777 DYNA EXTERN> -1889.50189 -3686.97295 0.00000 -2532.67815 0.00000 DYNA PRESS> 0.00000 -1243.81929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 921600 1843.20000 -3767.48757 2049.63290 -5817.12046 300.39965 DYNA PROP> 21.58747 -3745.54149 2109.73330 21.94608 1865.72893 DYNA INTERN> 681.64120 932.08591 0.00000 378.49764 299.80777 DYNA EXTERN> -1889.50189 -3686.97295 0.00000 -2532.67815 0.00000 DYNA PRESS> 0.00000 -1243.81929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921600 UPDECI: Nonbond update at step 921620 UPDECI: Nonbond update at step 921640 UPDECI: Nonbond update at step 921660 UPDECI: Nonbond update at step 921680 DYNA> 921700 1843.40000 -3768.49364 2041.89208 -5810.38571 299.26513 DYNA PROP> 21.60693 -3749.11872 2101.73129 19.37492 1223.01791 DYNA INTERN> 691.06425 929.35530 0.00000 357.51505 304.92849 DYNA EXTERN> -1828.11097 -3727.53659 0.00000 -2537.60125 0.00000 DYNA PRESS> 0.00000 -815.34527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921700 UPDECI: Nonbond update at step 921720 UPDECI: Nonbond update at step 921740 UPDECI: Nonbond update at step 921760 UPDECI: Nonbond update at step 921780 DYNA> 921800 1843.60000 -3768.48741 2036.12409 -5804.61149 298.41976 DYNA PROP> 21.51800 -3749.32990 2095.47914 19.15750 747.00557 DYNA INTERN> 687.88438 925.46149 0.00000 365.85987 285.30032 DYNA EXTERN> -1803.22793 -3725.20123 0.00000 -2540.68840 0.00000 DYNA PRESS> 0.00000 -498.00371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 921800 1843.60000 -3768.48741 2036.12409 -5804.61149 298.41976 DYNA PROP> 21.51800 -3749.95622 2095.47914 18.53119 747.00557 DYNA INTERN> 687.88438 925.46149 0.00000 365.85987 285.30032 DYNA EXTERN> -1803.22793 -3725.20123 0.00000 -2540.68840 0.00000 DYNA PRESS> 0.00000 -498.00371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921800 UPDECI: Nonbond update at step 921820 UPDECI: Nonbond update at step 921840 UPDECI: Nonbond update at step 921860 UPDECI: Nonbond update at step 921880 DYNA> 921900 1843.80000 -3768.93710 2046.47335 -5815.41044 299.93658 DYNA PROP> 21.36118 -3750.45076 2106.44377 18.48634 1882.54704 DYNA INTERN> 666.62411 945.98977 0.00000 356.91079 322.97873 DYNA EXTERN> -1836.47597 -3717.21151 0.00000 -2554.22636 0.00000 DYNA PRESS> 0.00000 -1255.03136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 921900 UPDECI: Nonbond update at step 921920 UPDECI: Nonbond update at step 921940 UPDECI: Nonbond update at step 921960 UPDECI: Nonbond update at step 921980 DYNA> 922000 1844.00000 -3769.92875 2023.13058 -5793.05933 296.51540 DYNA PROP> 21.23172 -3750.54723 2082.03527 19.38152 1383.44721 DYNA INTERN> 658.90749 948.54997 0.00000 366.33925 298.17282 DYNA EXTERN> -1841.91460 -3660.07778 0.00000 -2563.03648 0.00000 DYNA PRESS> 0.00000 -922.29814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1844.00000 -3769.18330 2039.22527 -5808.40857 298.87428 AVER PROP> 21.45216 -3749.33965 2098.75702 19.84365 2085.27304 AVER INTERN> 678.09944 942.61788 0.00000 365.34888 303.98554 AVER EXTERN> -1845.48671 -3707.51684 0.00000 -2545.45676 0.00000 AVER PRESS> 0.00000 -1390.18203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1844.00000 1.15627 24.85588 25.51349 3.64294 FLUC PROP> 0.21954 0.66875 24.23259 1.07995 695.76566 FLUC INTERN> 17.58000 20.91575 0.00000 12.05093 12.55719 FLUC EXTERN> 21.35371 25.76752 0.00000 10.97415 0.00000 FLUC PRESS> 0.00000 463.84377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.43214069E-05 -5.43214069E-05 E AT STEP 0 : -3749.3125 -3749.3125 CORR. COEFFICIENT : -2.34487382E-02 -2.34487382E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 922000 1844.00000 -3769.92875 2023.13058 -5793.05933 296.51540 DYNA PROP> 21.23172 -3752.78769 2082.03527 17.14106 1383.44721 DYNA INTERN> 658.90749 948.54997 0.00000 366.33925 298.17282 DYNA EXTERN> -1841.91460 -3660.07778 0.00000 -2563.03648 0.00000 DYNA PRESS> 0.00000 -922.29814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922000 UPDECI: Nonbond update at step 922020 UPDECI: Nonbond update at step 922040 UPDECI: Nonbond update at step 922060 UPDECI: Nonbond update at step 922080 DYNA> 922100 1844.20000 -3770.03345 2042.13607 -5812.16952 299.30089 DYNA PROP> 21.21017 -3750.48200 2100.53486 19.55146 1977.62524 DYNA INTERN> 639.51649 945.91838 0.00000 365.42659 315.08761 DYNA EXTERN> -1848.64978 -3666.50762 0.00000 -2562.96120 0.00000 DYNA PRESS> 0.00000 -1318.41683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922100 UPDECI: Nonbond update at step 922120 UPDECI: Nonbond update at step 922140 UPDECI: Nonbond update at step 922160 UPDECI: Nonbond update at step 922180 DYNA> 922200 1844.40000 -3771.53271 2061.39320 -5832.92592 302.12327 DYNA PROP> 20.91067 -3749.61122 2118.38109 21.92150 1614.48509 DYNA INTERN> 671.23069 949.64092 0.00000 361.71696 284.49608 DYNA EXTERN> -1849.93496 -3692.85313 0.00000 -2557.22248 0.00000 DYNA PRESS> 0.00000 -1076.32340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 922200 1844.40000 -3771.53271 2061.39320 -5832.92592 302.12327 DYNA PROP> 20.91067 -3746.14333 2118.38109 25.38938 1614.48509 DYNA INTERN> 671.23069 949.64092 0.00000 361.71696 284.49608 DYNA EXTERN> -1849.93496 -3692.85313 0.00000 -2557.22248 0.00000 DYNA PRESS> 0.00000 -1076.32340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922200 UPDECI: Nonbond update at step 922220 UPDECI: Nonbond update at step 922240 UPDECI: Nonbond update at step 922260 UPDECI: Nonbond update at step 922280 DYNA> 922300 1844.60000 -3769.43330 2052.76838 -5822.20168 300.85919 DYNA PROP> 21.28782 -3749.80754 2112.26957 19.62576 3020.89206 DYNA INTERN> 670.69813 949.13407 0.00000 361.17314 296.48764 DYNA EXTERN> -1826.85640 -3715.85031 0.00000 -2556.98795 0.00000 DYNA PRESS> 0.00000 -2013.92804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922300 UPDECI: Nonbond update at step 922320 UPDECI: Nonbond update at step 922340 UPDECI: Nonbond update at step 922360 UPDECI: Nonbond update at step 922380 DYNA> 922400 1844.80000 -3767.82157 1978.48324 -5746.30481 289.97177 DYNA PROP> 21.67059 -3749.55233 2039.44000 18.26925 2132.87992 DYNA INTERN> 697.58141 952.45081 0.00000 400.20622 293.96539 DYNA EXTERN> -1856.05552 -3682.30829 0.00000 -2552.14482 0.00000 DYNA PRESS> 0.00000 -1421.91995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 922400 1844.80000 -3767.82157 1978.48324 -5746.30481 289.97177 DYNA PROP> 21.67059 -3749.40973 2039.44000 18.41185 2132.87992 DYNA INTERN> 697.58141 952.45081 0.00000 400.20622 293.96539 DYNA EXTERN> -1856.05552 -3682.30829 0.00000 -2552.14482 0.00000 DYNA PRESS> 0.00000 -1421.91995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922400 UPDECI: Nonbond update at step 922420 UPDECI: Nonbond update at step 922440 UPDECI: Nonbond update at step 922460 UPDECI: Nonbond update at step 922480 DYNA> 922500 1845.00000 -3768.16216 2030.89969 -5799.06185 297.65406 DYNA PROP> 21.08722 -3747.61648 2088.74569 20.54568 -490.23481 DYNA INTERN> 658.38670 940.19668 0.00000 384.69188 292.35741 DYNA EXTERN> -1853.84707 -3684.67903 0.00000 -2536.16841 0.00000 DYNA PRESS> 0.00000 326.82321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922500 UPDECI: Nonbond update at step 922520 UPDECI: Nonbond update at step 922540 UPDECI: Nonbond update at step 922560 UPDECI: Nonbond update at step 922580 DYNA> 922600 1845.20000 -3768.52231 2088.76768 -5857.29000 306.13535 DYNA PROP> 20.90725 -3747.84426 2146.05904 20.67806 1310.22604 DYNA INTERN> 641.03001 921.67403 0.00000 377.11494 312.73481 DYNA EXTERN> -1874.41072 -3695.51019 0.00000 -2539.92286 0.00000 DYNA PRESS> 0.00000 -873.48403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 922600 1845.20000 -3768.52231 2088.76768 -5857.29000 306.13535 DYNA PROP> 20.90725 -3757.40127 2146.05904 11.12104 1310.22604 DYNA INTERN> 641.03001 921.67403 0.00000 377.11494 312.73481 DYNA EXTERN> -1874.41072 -3695.51019 0.00000 -2539.92286 0.00000 DYNA PRESS> 0.00000 -873.48403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922600 UPDECI: Nonbond update at step 922620 UPDECI: Nonbond update at step 922640 UPDECI: Nonbond update at step 922660 UPDECI: Nonbond update at step 922680 DYNA> 922700 1845.40000 -3767.75434 2071.67653 -5839.43087 303.63042 DYNA PROP> 21.13910 -3747.34608 2129.18957 20.40826 2705.44337 DYNA INTERN> 662.69644 969.77720 0.00000 353.44764 282.69770 DYNA EXTERN> -1830.02745 -3734.43111 0.00000 -2543.59128 0.00000 DYNA PRESS> 0.00000 -1803.62891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922700 UPDECI: Nonbond update at step 922720 UPDECI: Nonbond update at step 922740 UPDECI: Nonbond update at step 922760 UPDECI: Nonbond update at step 922780 DYNA> 922800 1845.60000 -3768.22662 2068.77133 -5836.99795 303.20463 DYNA PROP> 21.08162 -3747.17549 2126.18253 21.05113 2616.69739 DYNA INTERN> 669.72936 909.84689 0.00000 384.29103 309.65834 DYNA EXTERN> -1841.24201 -3717.69093 0.00000 -2551.59064 0.00000 DYNA PRESS> 0.00000 -1744.46493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 922800 1845.60000 -3768.22662 2068.77133 -5836.99795 303.20463 DYNA PROP> 21.08162 -3749.52417 2126.18253 18.70245 2616.69739 DYNA INTERN> 669.72936 909.84689 0.00000 384.29103 309.65834 DYNA EXTERN> -1841.24201 -3717.69093 0.00000 -2551.59064 0.00000 DYNA PRESS> 0.00000 -1744.46493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922800 UPDECI: Nonbond update at step 922820 UPDECI: Nonbond update at step 922840 UPDECI: Nonbond update at step 922860 UPDECI: Nonbond update at step 922880 DYNA> 922900 1845.80000 -3769.58764 2063.90695 -5833.49460 302.49169 DYNA PROP> 20.90526 -3747.74699 2120.77986 21.84066 2262.84870 DYNA INTERN> 625.01794 975.14845 0.00000 373.91083 288.63662 DYNA EXTERN> -1846.90426 -3698.53061 0.00000 -2550.77356 0.00000 DYNA PRESS> 0.00000 -1508.56580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 922900 UPDECI: Nonbond update at step 922920 UPDECI: Nonbond update at step 922940 UPDECI: Nonbond update at step 922960 UPDECI: Nonbond update at step 922980 DYNA> 923000 1846.00000 -3767.08498 1988.40903 -5755.49401 291.42651 DYNA PROP> 21.11086 -3747.09994 2047.05377 19.98504 2392.37348 DYNA INTERN> 682.03366 944.39527 0.00000 401.03682 306.10512 DYNA EXTERN> -1835.22190 -3706.18225 0.00000 -2547.66072 0.00000 DYNA PRESS> 0.00000 -1594.91565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1846.00000 -3768.21461 2033.57302 -5801.78763 298.04587 AVER PROP> 21.23042 -3748.62195 2092.34698 19.59265 2094.27608 AVER INTERN> 666.38376 948.97199 0.00000 378.91338 299.15264 AVER EXTERN> -1843.86482 -3700.10770 0.00000 -2551.23688 0.00000 AVER PRESS> 0.00000 -1396.18406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1846.00000 1.71245 24.88120 25.47273 3.64666 FLUC PROP> 0.23839 1.17967 24.13938 1.31782 752.50690 FLUC INTERN> 18.10642 21.30546 0.00000 15.68506 11.58738 FLUC EXTERN> 19.79155 19.25102 0.00000 8.10221 0.00000 FLUC PRESS> 0.00000 501.67126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.83123436E-03 3.83123436E-03 E AT STEP 0 : -3750.5395 -3750.5395 CORR. COEFFICIENT : 0.93753548 0.93753548 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 923000 1846.00000 -3767.08498 1988.40903 -5755.49401 291.42651 DYNA PROP> 21.11086 -3743.44213 2047.05377 23.64286 2392.37348 DYNA INTERN> 682.03366 944.39527 0.00000 401.03682 306.10512 DYNA EXTERN> -1835.22190 -3706.18225 0.00000 -2547.66072 0.00000 DYNA PRESS> 0.00000 -1594.91565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923000 UPDECI: Nonbond update at step 923020 UPDECI: Nonbond update at step 923040 UPDECI: Nonbond update at step 923060 UPDECI: Nonbond update at step 923080 DYNA> 923100 1846.20000 -3767.09720 2027.86486 -5794.96207 297.20927 DYNA PROP> 21.40371 -3747.49066 2086.88300 19.60654 1922.94735 DYNA INTERN> 656.44180 972.03268 0.00000 372.31235 298.30273 DYNA EXTERN> -1849.12355 -3705.26979 0.00000 -2539.65828 0.00000 DYNA PRESS> 0.00000 -1281.96490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923100 UPDECI: Nonbond update at step 923120 UPDECI: Nonbond update at step 923140 UPDECI: Nonbond update at step 923160 UPDECI: Nonbond update at step 923180 DYNA> 923200 1846.40000 -3768.14399 2028.69247 -5796.83646 297.33056 DYNA PROP> 21.23913 -3748.55594 2087.66517 19.58805 1149.66758 DYNA INTERN> 683.07244 950.06976 0.00000 384.79673 294.28297 DYNA EXTERN> -1845.02734 -3708.28255 0.00000 -2555.74848 0.00000 DYNA PRESS> 0.00000 -766.44506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 923200 1846.40000 -3768.14399 2028.69247 -5796.83646 297.33056 DYNA PROP> 21.23913 -3740.02909 2087.66517 28.11490 1149.66758 DYNA INTERN> 683.07244 950.06976 0.00000 384.79673 294.28297 DYNA EXTERN> -1845.02734 -3708.28255 0.00000 -2555.74848 0.00000 DYNA PRESS> 0.00000 -766.44506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923200 UPDECI: Nonbond update at step 923220 UPDECI: Nonbond update at step 923240 UPDECI: Nonbond update at step 923260 UPDECI: Nonbond update at step 923280 DYNA> 923300 1846.60000 -3767.49420 2022.72065 -5790.21485 296.45532 DYNA PROP> 21.19897 -3748.26636 2082.25134 19.22784 2462.46937 DYNA INTERN> 661.68471 947.86163 0.00000 360.81994 302.88933 DYNA EXTERN> -1817.13707 -3680.94976 0.00000 -2565.38363 0.00000 DYNA PRESS> 0.00000 -1641.64625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923300 UPDECI: Nonbond update at step 923320 UPDECI: Nonbond update at step 923340 UPDECI: Nonbond update at step 923360 UPDECI: Nonbond update at step 923380 DYNA> 923400 1846.80000 -3767.82477 2037.56640 -5805.39118 298.63115 DYNA PROP> 21.08830 -3747.94900 2095.94711 19.87577 1781.38861 DYNA INTERN> 653.99246 937.43929 0.00000 379.17318 297.74369 DYNA EXTERN> -1815.72094 -3700.53472 0.00000 -2557.48413 0.00000 DYNA PRESS> 0.00000 -1187.59240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 923400 1846.80000 -3767.82477 2037.56640 -5805.39118 298.63115 DYNA PROP> 21.08830 -3743.22771 2095.94711 24.59706 1781.38861 DYNA INTERN> 653.99246 937.43929 0.00000 379.17318 297.74369 DYNA EXTERN> -1815.72094 -3700.53472 0.00000 -2557.48413 0.00000 DYNA PRESS> 0.00000 -1187.59240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923400 UPDECI: Nonbond update at step 923420 UPDECI: Nonbond update at step 923440 UPDECI: Nonbond update at step 923460 UPDECI: Nonbond update at step 923480 DYNA> 923500 1847.00000 -3767.18872 2017.91526 -5785.10397 295.75103 DYNA PROP> 21.50536 -3748.13619 2077.24538 19.05252 2533.11727 DYNA INTERN> 669.38596 926.88322 0.00000 385.86182 306.73637 DYNA EXTERN> -1789.12315 -3730.52064 0.00000 -2554.32756 0.00000 DYNA PRESS> 0.00000 -1688.74484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923500 UPDECI: Nonbond update at step 923520 UPDECI: Nonbond update at step 923540 UPDECI: Nonbond update at step 923560 UPDECI: Nonbond update at step 923580 DYNA> 923600 1847.20000 -3768.91818 2041.97510 -5810.89328 299.27730 DYNA PROP> 21.05061 -3747.76859 2099.57353 21.14959 2178.34047 DYNA INTERN> 666.19449 954.54053 0.00000 403.20196 288.81570 DYNA EXTERN> -1851.07920 -3702.49168 0.00000 -2570.07508 0.00000 DYNA PRESS> 0.00000 -1452.22698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 923600 1847.20000 -3768.91818 2041.97510 -5810.89328 299.27730 DYNA PROP> 21.05061 -3749.75855 2099.57353 19.15963 2178.34047 DYNA INTERN> 666.19449 954.54053 0.00000 403.20196 288.81570 DYNA EXTERN> -1851.07920 -3702.49168 0.00000 -2570.07508 0.00000 DYNA PRESS> 0.00000 -1452.22698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923600 UPDECI: Nonbond update at step 923620 UPDECI: Nonbond update at step 923640 UPDECI: Nonbond update at step 923660 UPDECI: Nonbond update at step 923680 DYNA> 923700 1847.40000 -3766.54162 1980.41815 -5746.95978 290.25535 DYNA PROP> 21.76804 -3749.18351 2041.45520 17.35811 894.49657 DYNA INTERN> 682.23830 962.72147 0.00000 377.61466 290.88093 DYNA EXTERN> -1820.88875 -3666.06018 0.00000 -2573.46620 0.00000 DYNA PRESS> 0.00000 -596.33105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923700 UPDECI: Nonbond update at step 923720 UPDECI: Nonbond update at step 923740 UPDECI: Nonbond update at step 923760 UPDECI: Nonbond update at step 923780 DYNA> 923800 1847.60000 -3767.30034 2026.91377 -5794.21411 297.06987 DYNA PROP> 21.55748 -3747.96586 2086.77297 19.33447 2233.45029 DYNA INTERN> 706.83476 935.25204 0.00000 344.15846 289.08927 DYNA EXTERN> -1836.64311 -3671.12714 0.00000 -2561.77840 0.00000 DYNA PRESS> 0.00000 -1488.96686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 923800 1847.60000 -3767.30034 2026.91377 -5794.21411 297.06987 DYNA PROP> 21.55748 -3742.29885 2086.77297 25.00149 2233.45029 DYNA INTERN> 706.83476 935.25204 0.00000 344.15846 289.08927 DYNA EXTERN> -1836.64311 -3671.12714 0.00000 -2561.77840 0.00000 DYNA PRESS> 0.00000 -1488.96686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923800 UPDECI: Nonbond update at step 923820 UPDECI: Nonbond update at step 923840 UPDECI: Nonbond update at step 923860 UPDECI: Nonbond update at step 923880 DYNA> 923900 1847.80000 -3766.82594 2026.06653 -5792.89247 296.94570 DYNA PROP> 21.44637 -3747.11208 2085.96998 19.71386 1568.68644 DYNA INTERN> 646.87386 932.22182 0.00000 369.43400 316.14927 DYNA EXTERN> -1838.55522 -3674.80864 0.00000 -2544.20756 0.00000 DYNA PRESS> 0.00000 -1045.79096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 923900 UPDECI: Nonbond update at step 923920 UPDECI: Nonbond update at step 923940 UPDECI: Nonbond update at step 923960 UPDECI: Nonbond update at step 923980 DYNA> 924000 1848.00000 -3765.91299 2046.62227 -5812.53525 299.95840 DYNA PROP> 21.39859 -3746.46294 2106.40943 19.45004 1871.18943 DYNA INTERN> 647.81258 963.11510 0.00000 385.98998 315.76353 DYNA EXTERN> -1855.21189 -3740.82659 0.00000 -2529.17797 0.00000 DYNA PRESS> 0.00000 -1247.45962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1848.00000 -3767.52058 2033.68079 -5801.20137 298.06166 AVER PROP> 21.31333 -3747.84229 2092.72169 19.67829 2117.81361 AVER INTERN> 669.93732 941.38643 0.00000 377.65435 298.12446 AVER EXTERN> -1833.50820 -3697.81815 0.00000 -2556.97758 0.00000 AVER PRESS> 0.00000 -1411.87574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1848.00000 1.29886 25.66005 26.43953 3.76081 FLUC PROP> 0.22786 0.68460 24.97597 1.23133 645.39958 FLUC INTERN> 17.89215 19.86316 0.00000 14.06041 12.69971 FLUC EXTERN> 19.90336 17.52645 0.00000 11.95822 0.00000 FLUC PRESS> 0.00000 430.26639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.17524841E-04 5.17524841E-04 E AT STEP 0 : -3748.1013 -3748.1013 CORR. COEFFICIENT : 0.21822374 0.21822374 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 924000 1848.00000 -3765.91299 2046.62227 -5812.53525 299.95840 DYNA PROP> 21.39859 -3745.60249 2106.40943 20.31050 1871.18943 DYNA INTERN> 647.81258 963.11510 0.00000 385.98998 315.76353 DYNA EXTERN> -1855.21189 -3740.82659 0.00000 -2529.17797 0.00000 DYNA PRESS> 0.00000 -1247.45962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924000 UPDECI: Nonbond update at step 924020 UPDECI: Nonbond update at step 924040 UPDECI: Nonbond update at step 924060 UPDECI: Nonbond update at step 924080 DYNA> 924100 1848.20000 -3765.27856 2030.68896 -5795.96752 297.62317 DYNA PROP> 21.61662 -3746.87405 2091.35345 18.40451 1445.79744 DYNA INTERN> 680.71652 950.26212 0.00000 356.32956 302.44104 DYNA EXTERN> -1836.13632 -3713.94506 0.00000 -2535.63538 0.00000 DYNA PRESS> 0.00000 -963.86496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924100 UPDECI: Nonbond update at step 924120 UPDECI: Nonbond update at step 924140 UPDECI: Nonbond update at step 924160 UPDECI: Nonbond update at step 924180 DYNA> 924200 1848.40000 -3765.97743 2013.13174 -5779.10917 295.04994 DYNA PROP> 21.50350 -3747.36181 2072.77912 18.61562 1547.81295 DYNA INTERN> 675.58452 951.78037 0.00000 383.88352 302.65398 DYNA EXTERN> -1839.91656 -3704.88814 0.00000 -2548.20686 0.00000 DYNA PRESS> 0.00000 -1031.87530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 924200 1848.40000 -3765.97743 2013.13174 -5779.10917 295.04994 DYNA PROP> 21.50350 -3746.89592 2072.77912 19.08151 1547.81295 DYNA INTERN> 675.58452 951.78037 0.00000 383.88352 302.65398 DYNA EXTERN> -1839.91656 -3704.88814 0.00000 -2548.20686 0.00000 DYNA PRESS> 0.00000 -1031.87530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924200 UPDECI: Nonbond update at step 924220 UPDECI: Nonbond update at step 924240 UPDECI: Nonbond update at step 924260 UPDECI: Nonbond update at step 924280 DYNA> 924300 1848.60000 -3768.59821 2070.91959 -5839.51779 303.51948 DYNA PROP> 21.23571 -3747.47857 2129.00460 21.11964 1826.62476 DYNA INTERN> 643.19782 915.19928 0.00000 387.44532 320.06328 DYNA EXTERN> -1818.04330 -3724.00417 0.00000 -2563.37601 0.00000 DYNA PRESS> 0.00000 -1217.74984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924300 UPDECI: Nonbond update at step 924320 UPDECI: Nonbond update at step 924340 UPDECI: Nonbond update at step 924360 UPDECI: Nonbond update at step 924380 DYNA> 924400 1848.80000 -3766.90396 1999.04245 -5765.94641 292.98498 DYNA PROP> 21.60225 -3748.49183 2059.35637 18.41213 2506.24260 DYNA INTERN> 678.17177 955.87407 0.00000 378.32890 308.07830 DYNA EXTERN> -1848.13672 -3670.86399 0.00000 -2567.39874 0.00000 DYNA PRESS> 0.00000 -1670.82840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 924400 1848.80000 -3766.90396 1999.04245 -5765.94641 292.98498 DYNA PROP> 21.60225 -3750.46925 2059.35637 16.43472 2506.24260 DYNA INTERN> 678.17177 955.87407 0.00000 378.32890 308.07830 DYNA EXTERN> -1848.13672 -3670.86399 0.00000 -2567.39874 0.00000 DYNA PRESS> 0.00000 -1670.82840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924400 UPDECI: Nonbond update at step 924420 UPDECI: Nonbond update at step 924440 UPDECI: Nonbond update at step 924460 UPDECI: Nonbond update at step 924480 DYNA> 924500 1849.00000 -3769.00006 2109.55966 -5878.55973 309.18267 DYNA PROP> 21.19107 -3748.21227 2167.17085 20.78779 1520.90384 DYNA INTERN> 647.49232 897.31078 0.00000 364.95809 297.04214 DYNA EXTERN> -1802.12006 -3713.86163 0.00000 -2569.38135 0.00000 DYNA PRESS> 0.00000 -1013.93589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924500 UPDECI: Nonbond update at step 924520 UPDECI: Nonbond update at step 924540 UPDECI: Nonbond update at step 924560 UPDECI: Nonbond update at step 924580 DYNA> 924600 1849.20000 -3768.08339 2035.01482 -5803.09821 298.25718 DYNA PROP> 21.46390 -3747.85557 2094.50281 20.22783 2439.16611 DYNA INTERN> 667.09461 919.58896 0.00000 376.67553 317.45959 DYNA EXTERN> -1823.19822 -3690.93004 0.00000 -2569.78864 0.00000 DYNA PRESS> 0.00000 -1626.11074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 924600 1849.20000 -3768.08339 2035.01482 -5803.09821 298.25718 DYNA PROP> 21.46390 -3745.10652 2094.50281 22.97688 2439.16611 DYNA INTERN> 667.09461 919.58896 0.00000 376.67553 317.45959 DYNA EXTERN> -1823.19822 -3690.93004 0.00000 -2569.78864 0.00000 DYNA PRESS> 0.00000 -1626.11074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924600 UPDECI: Nonbond update at step 924620 UPDECI: Nonbond update at step 924640 UPDECI: Nonbond update at step 924660 UPDECI: Nonbond update at step 924680 DYNA> 924700 1849.40000 -3766.54769 2027.15896 -5793.70665 297.10581 DYNA PROP> 21.76892 -3747.58223 2087.85103 18.96546 1443.20977 DYNA INTERN> 686.68498 943.09010 0.00000 376.12239 296.67452 DYNA EXTERN> -1816.28231 -3733.12325 0.00000 -2546.87308 0.00000 DYNA PRESS> 0.00000 -962.13984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924700 UPDECI: Nonbond update at step 924720 UPDECI: Nonbond update at step 924740 UPDECI: Nonbond update at step 924760 UPDECI: Nonbond update at step 924780 DYNA> 924800 1849.60000 -3767.30770 2025.87828 -5793.18598 296.91811 DYNA PROP> 21.64397 -3748.12692 2086.08893 19.18078 1982.79441 DYNA INTERN> 690.48513 897.71085 0.00000 385.66029 307.22848 DYNA EXTERN> -1822.16652 -3682.19731 0.00000 -2569.90689 0.00000 DYNA PRESS> 0.00000 -1321.86294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 924800 1849.60000 -3767.30770 2025.87828 -5793.18598 296.91811 DYNA PROP> 21.64397 -3742.87623 2086.08893 24.43147 1982.79441 DYNA INTERN> 690.48513 897.71085 0.00000 385.66029 307.22848 DYNA EXTERN> -1822.16652 -3682.19731 0.00000 -2569.90689 0.00000 DYNA PRESS> 0.00000 -1321.86294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924800 UPDECI: Nonbond update at step 924820 UPDECI: Nonbond update at step 924840 UPDECI: Nonbond update at step 924860 UPDECI: Nonbond update at step 924880 DYNA> 924900 1849.80000 -3769.25729 2044.83992 -5814.09721 299.69718 DYNA PROP> 21.19667 -3748.00380 2102.35944 21.25349 1516.85494 DYNA INTERN> 680.58495 919.21939 0.00000 373.31845 303.61116 DYNA EXTERN> -1815.98890 -3710.25273 0.00000 -2564.58954 0.00000 DYNA PRESS> 0.00000 -1011.23663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 924900 UPDECI: Nonbond update at step 924920 UPDECI: Nonbond update at step 924940 UPDECI: Nonbond update at step 924960 UPDECI: Nonbond update at step 924980 DYNA> 925000 1850.00000 -3766.58213 2063.20175 -5829.78388 302.38834 DYNA PROP> 21.55089 -3747.68520 2122.59859 18.89693 1655.45107 DYNA INTERN> 689.02322 897.77681 0.00000 373.93623 303.05680 DYNA EXTERN> -1821.07453 -3714.93028 0.00000 -2557.57213 0.00000 DYNA PRESS> 0.00000 -1103.63404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1850.00000 -3767.45422 2036.01524 -5803.46946 298.40381 AVER PROP> 21.40516 -3747.69038 2095.30571 19.76384 2082.71674 AVER INTERN> 670.61683 935.46246 0.00000 373.93588 304.91235 AVER EXTERN> -1822.52567 -3707.17520 0.00000 -2558.69612 0.00000 AVER PRESS> 0.00000 -1388.47783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1850.00000 1.31171 25.08543 25.73029 3.67659 FLUC PROP> 0.24254 0.61987 24.41371 1.28387 704.84990 FLUC INTERN> 18.62087 19.65143 0.00000 11.57676 11.99602 FLUC EXTERN> 21.20778 18.87550 0.00000 12.22084 0.00000 FLUC PRESS> 0.00000 469.89993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.37370739E-03 -1.37370739E-03 E AT STEP 0 : -3747.0028 -3747.0028 CORR. COEFFICIENT : -0.63974312 -0.63974312 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 925000 1850.00000 -3766.58213 2063.20175 -5829.78388 302.38834 DYNA PROP> 21.55089 -3746.40996 2122.59859 20.17218 1655.45107 DYNA INTERN> 689.02322 897.77681 0.00000 373.93623 303.05680 DYNA EXTERN> -1821.07453 -3714.93028 0.00000 -2557.57213 0.00000 DYNA PRESS> 0.00000 -1103.63404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925000 UPDECI: Nonbond update at step 925020 UPDECI: Nonbond update at step 925040 UPDECI: Nonbond update at step 925060 UPDECI: Nonbond update at step 925080 DYNA> 925100 1850.20000 -3766.64955 2037.38275 -5804.03230 298.60423 DYNA PROP> 21.30620 -3746.77524 2096.35181 19.87431 1183.70051 DYNA INTERN> 657.88363 899.34271 0.00000 397.69964 306.00874 DYNA EXTERN> -1797.50925 -3724.85107 0.00000 -2542.60670 0.00000 DYNA PRESS> 0.00000 -789.13368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925100 UPDECI: Nonbond update at step 925120 UPDECI: Nonbond update at step 925140 UPDECI: Nonbond update at step 925160 UPDECI: Nonbond update at step 925180 DYNA> 925200 1850.40000 -3764.98228 2019.95299 -5784.93527 296.04968 DYNA PROP> 21.48886 -3745.87140 2079.71454 19.11088 2225.19162 DYNA INTERN> 665.88156 939.36137 0.00000 412.38476 314.75876 DYNA EXTERN> -1851.59440 -3724.15365 0.00000 -2541.57367 0.00000 DYNA PRESS> 0.00000 -1483.46108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 925200 1850.40000 -3764.98228 2019.95299 -5784.93527 296.04968 DYNA PROP> 21.48886 -3745.15299 2079.71454 19.82929 2225.19162 DYNA INTERN> 665.88156 939.36137 0.00000 412.38476 314.75876 DYNA EXTERN> -1851.59440 -3724.15365 0.00000 -2541.57367 0.00000 DYNA PRESS> 0.00000 -1483.46108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925200 UPDECI: Nonbond update at step 925220 UPDECI: Nonbond update at step 925240 UPDECI: Nonbond update at step 925260 UPDECI: Nonbond update at step 925280 DYNA> 925300 1850.60000 -3767.23875 2040.97103 -5808.20978 299.13014 DYNA PROP> 21.26894 -3746.15875 2099.19811 21.08000 2442.45573 DYNA INTERN> 655.55287 925.92977 0.00000 370.36171 315.95270 DYNA EXTERN> -1806.12362 -3716.31470 0.00000 -2553.56851 0.00000 DYNA PRESS> 0.00000 -1628.30382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925300 UPDECI: Nonbond update at step 925320 UPDECI: Nonbond update at step 925340 UPDECI: Nonbond update at step 925360 UPDECI: Nonbond update at step 925380 DYNA> 925400 1850.80000 -3766.81116 2052.67042 -5819.48158 300.84484 DYNA PROP> 21.37377 -3747.68507 2112.60951 19.12609 2529.55970 DYNA INTERN> 672.92099 946.72026 0.00000 381.73722 307.06981 DYNA EXTERN> -1823.04221 -3739.32481 0.00000 -2565.56284 0.00000 DYNA PRESS> 0.00000 -1686.37314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 925400 1850.80000 -3766.81116 2052.67042 -5819.48158 300.84484 DYNA PROP> 21.37377 -3750.05396 2112.60951 16.75720 2529.55970 DYNA INTERN> 672.92099 946.72026 0.00000 381.73722 307.06981 DYNA EXTERN> -1823.04221 -3739.32481 0.00000 -2565.56284 0.00000 DYNA PRESS> 0.00000 -1686.37314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925400 UPDECI: Nonbond update at step 925420 UPDECI: Nonbond update at step 925440 UPDECI: Nonbond update at step 925460 UPDECI: Nonbond update at step 925480 DYNA> 925500 1851.00000 -3766.12672 2065.80396 -5831.93068 302.76972 DYNA PROP> 21.51122 -3747.93006 2126.80677 18.19667 1761.19310 DYNA INTERN> 675.09259 949.04707 0.00000 371.24478 289.59895 DYNA EXTERN> -1844.53527 -3716.76381 0.00000 -2555.61499 0.00000 DYNA PRESS> 0.00000 -1174.12873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925500 UPDECI: Nonbond update at step 925520 UPDECI: Nonbond update at step 925540 UPDECI: Nonbond update at step 925560 UPDECI: Nonbond update at step 925580 DYNA> 925600 1851.20000 -3769.50374 2097.39778 -5866.90151 307.40020 DYNA PROP> 20.96263 -3747.23566 2154.57326 22.26808 2559.78689 DYNA INTERN> 664.83379 930.20939 0.00000 349.80333 306.79673 DYNA EXTERN> -1845.58343 -3712.33547 0.00000 -2560.62587 0.00000 DYNA PRESS> 0.00000 -1706.52460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 925600 1851.20000 -3769.50374 2097.39778 -5866.90151 307.40020 DYNA PROP> 20.96263 -3754.10376 2154.57326 15.39998 2559.78689 DYNA INTERN> 664.83379 930.20939 0.00000 349.80333 306.79673 DYNA EXTERN> -1845.58343 -3712.33547 0.00000 -2560.62587 0.00000 DYNA PRESS> 0.00000 -1706.52460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925600 UPDECI: Nonbond update at step 925620 UPDECI: Nonbond update at step 925640 UPDECI: Nonbond update at step 925660 UPDECI: Nonbond update at step 925680 DYNA> 925700 1851.40000 -3765.27134 1983.68346 -5748.95480 290.73392 DYNA PROP> 21.79335 -3746.82240 2044.41128 18.44894 570.02198 DYNA INTERN> 673.52132 950.59621 0.00000 365.49099 316.35005 DYNA EXTERN> -1792.98784 -3707.63691 0.00000 -2554.28861 0.00000 DYNA PRESS> 0.00000 -380.01466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925700 UPDECI: Nonbond update at step 925720 UPDECI: Nonbond update at step 925740 UPDECI: Nonbond update at step 925760 UPDECI: Nonbond update at step 925780 DYNA> 925800 1851.60000 -3766.81929 2036.90735 -5803.72664 298.53456 DYNA PROP> 21.48491 -3747.46954 2096.26565 19.34975 2673.28148 DYNA INTERN> 692.21205 917.35871 0.00000 373.76069 297.01424 DYNA EXTERN> -1786.28442 -3732.97968 0.00000 -2564.80823 0.00000 DYNA PRESS> 0.00000 -1782.18766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 925800 1851.60000 -3766.81929 2036.90735 -5803.72664 298.53456 DYNA PROP> 21.48491 -3748.52520 2096.26565 18.29409 2673.28148 DYNA INTERN> 692.21205 917.35871 0.00000 373.76069 297.01424 DYNA EXTERN> -1786.28442 -3732.97968 0.00000 -2564.80823 0.00000 DYNA PRESS> 0.00000 -1782.18766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925800 UPDECI: Nonbond update at step 925820 UPDECI: Nonbond update at step 925840 UPDECI: Nonbond update at step 925860 UPDECI: Nonbond update at step 925880 DYNA> 925900 1851.80000 -3766.85681 2022.61858 -5789.47539 296.44036 DYNA PROP> 21.51925 -3746.75926 2082.23496 20.09755 1594.05823 DYNA INTERN> 648.08496 980.44019 0.00000 357.30050 314.84195 DYNA EXTERN> -1817.76717 -3702.41809 0.00000 -2569.95772 0.00000 DYNA PRESS> 0.00000 -1062.70548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 925900 UPDECI: Nonbond update at step 925920 UPDECI: Nonbond update at step 925940 UPDECI: Nonbond update at step 925960 UPDECI: Nonbond update at step 925980 DYNA> 926000 1852.00000 -3766.72805 2032.79293 -5799.52098 297.93154 DYNA PROP> 21.36730 -3747.01973 2091.71016 19.70832 1974.76650 DYNA INTERN> 673.08243 940.75462 0.00000 367.75587 307.84027 DYNA EXTERN> -1822.78990 -3705.52781 0.00000 -2560.63646 0.00000 DYNA PRESS> 0.00000 -1316.51100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1852.00000 -3766.72982 2036.52677 -5803.25659 298.47878 AVER PROP> 21.43792 -3746.96965 2095.81250 19.76018 2079.25434 AVER INTERN> 676.16125 933.94530 0.00000 375.58048 305.25277 AVER EXTERN> -1822.52817 -3714.51577 0.00000 -2557.15245 0.00000 AVER PRESS> 0.00000 -1386.16956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1852.00000 1.21898 27.05405 27.72334 3.96511 FLUC PROP> 0.21696 0.63621 26.45637 1.12312 817.84804 FLUC INTERN> 17.77957 21.16969 0.00000 14.35394 12.87163 FLUC EXTERN> 19.83646 16.09439 0.00000 9.76172 0.00000 FLUC PRESS> 0.00000 545.23203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.69903881E-04 -7.69903881E-04 E AT STEP 0 : -3746.5843 -3746.5843 CORR. COEFFICIENT : -0.34933676 -0.34933676 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 926000 1852.00000 -3766.72805 2032.79293 -5799.52098 297.93154 DYNA PROP> 21.36730 -3752.54938 2091.71016 14.17867 1974.76650 DYNA INTERN> 673.08243 940.75462 0.00000 367.75587 307.84027 DYNA EXTERN> -1822.78990 -3705.52781 0.00000 -2560.63646 0.00000 DYNA PRESS> 0.00000 -1316.51100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926000 UPDECI: Nonbond update at step 926020 UPDECI: Nonbond update at step 926040 UPDECI: Nonbond update at step 926060 UPDECI: Nonbond update at step 926080 DYNA> 926100 1852.20000 -3765.86578 1981.06229 -5746.92806 290.34976 DYNA PROP> 21.30024 -3746.58948 2040.47014 19.27630 2168.93321 DYNA INTERN> 695.00066 966.24800 0.00000 356.88669 307.93497 DYNA EXTERN> -1794.42212 -3704.84113 0.00000 -2573.73514 0.00000 DYNA PRESS> 0.00000 -1445.95548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926100 UPDECI: Nonbond update at step 926120 UPDECI: Nonbond update at step 926140 UPDECI: Nonbond update at step 926160 UPDECI: Nonbond update at step 926180 DYNA> 926200 1852.40000 -3765.76279 2013.83149 -5779.59429 295.15250 DYNA PROP> 21.50890 -3746.93994 2073.54404 18.82285 1286.07782 DYNA INTERN> 673.38834 930.65371 0.00000 362.98983 309.26098 DYNA EXTERN> -1807.50968 -3672.81230 0.00000 -2575.56517 0.00000 DYNA PRESS> 0.00000 -857.38521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 926200 1852.40000 -3765.76279 2013.83149 -5779.59429 295.15250 DYNA PROP> 21.50890 -3739.88437 2073.54404 25.87842 1286.07782 DYNA INTERN> 673.38834 930.65371 0.00000 362.98983 309.26098 DYNA EXTERN> -1807.50968 -3672.81230 0.00000 -2575.56517 0.00000 DYNA PRESS> 0.00000 -857.38521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926200 UPDECI: Nonbond update at step 926220 UPDECI: Nonbond update at step 926240 UPDECI: Nonbond update at step 926260 UPDECI: Nonbond update at step 926280 DYNA> 926300 1852.60000 -3768.56178 2068.33262 -5836.89440 303.14033 DYNA PROP> 21.02402 -3746.39371 2125.18117 22.16807 1776.38845 DYNA INTERN> 654.92877 931.43344 0.00000 366.09077 287.29704 DYNA EXTERN> -1815.62869 -3693.49361 0.00000 -2567.52212 0.00000 DYNA PRESS> 0.00000 -1184.25897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926300 UPDECI: Nonbond update at step 926320 UPDECI: Nonbond update at step 926340 UPDECI: Nonbond update at step 926360 UPDECI: Nonbond update at step 926380 DYNA> 926400 1852.80000 -3765.24485 2024.82982 -5790.07467 296.76444 DYNA PROP> 21.41425 -3746.70343 2084.00087 18.54142 1800.08402 DYNA INTERN> 661.20492 969.27889 0.00000 358.12043 295.18165 DYNA EXTERN> -1811.11391 -3700.43923 0.00000 -2562.30742 0.00000 DYNA PRESS> 0.00000 -1200.05602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 926400 1852.80000 -3765.24485 2024.82982 -5790.07467 296.76444 DYNA PROP> 21.41425 -3748.69354 2084.00087 16.55131 1800.08402 DYNA INTERN> 661.20492 969.27889 0.00000 358.12043 295.18165 DYNA EXTERN> -1811.11391 -3700.43923 0.00000 -2562.30742 0.00000 DYNA PRESS> 0.00000 -1200.05602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926400 UPDECI: Nonbond update at step 926420 UPDECI: Nonbond update at step 926440 UPDECI: Nonbond update at step 926460 UPDECI: Nonbond update at step 926480 DYNA> 926500 1853.00000 -3766.20718 2039.49350 -5805.70068 298.91359 DYNA PROP> 21.05677 -3746.53750 2097.75091 19.66968 2405.17645 DYNA INTERN> 667.96162 953.44764 0.00000 373.26513 294.90101 DYNA EXTERN> -1823.38840 -3714.43105 0.00000 -2557.45664 0.00000 DYNA PRESS> 0.00000 -1603.45097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926500 UPDECI: Nonbond update at step 926520 UPDECI: Nonbond update at step 926540 UPDECI: Nonbond update at step 926560 UPDECI: Nonbond update at step 926580 DYNA> 926600 1853.20000 -3764.74442 2047.95534 -5812.69976 300.15378 DYNA PROP> 21.20192 -3746.55085 2106.20956 18.19357 1668.19010 DYNA INTERN> 671.00252 912.76199 0.00000 383.61858 318.66399 DYNA EXTERN> -1847.55482 -3692.37154 0.00000 -2558.82049 0.00000 DYNA PRESS> 0.00000 -1112.12673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 926600 1853.20000 -3764.74442 2047.95534 -5812.69976 300.15378 DYNA PROP> 21.20192 -3744.78365 2106.20956 19.96076 1668.19010 DYNA INTERN> 671.00252 912.76199 0.00000 383.61858 318.66399 DYNA EXTERN> -1847.55482 -3692.37154 0.00000 -2558.82049 0.00000 DYNA PRESS> 0.00000 -1112.12673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926600 UPDECI: Nonbond update at step 926620 UPDECI: Nonbond update at step 926640 UPDECI: Nonbond update at step 926660 UPDECI: Nonbond update at step 926680 DYNA> 926700 1853.40000 -3764.89046 2004.69769 -5769.58815 293.81382 DYNA PROP> 21.12223 -3745.61452 2061.98970 19.27594 2156.16894 DYNA INTERN> 655.63093 955.61704 0.00000 377.67831 314.43007 DYNA EXTERN> -1827.21228 -3702.50202 0.00000 -2543.23020 0.00000 DYNA PRESS> 0.00000 -1437.44596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926700 UPDECI: Nonbond update at step 926720 UPDECI: Nonbond update at step 926740 UPDECI: Nonbond update at step 926760 UPDECI: Nonbond update at step 926780 DYNA> 926800 1853.60000 -3765.72370 2108.89109 -5874.61479 309.08469 DYNA PROP> 20.78260 -3744.94815 2164.45166 20.77554 2054.70667 DYNA INTERN> 668.46083 916.20017 0.00000 372.64789 314.45269 DYNA EXTERN> -1864.98352 -3751.21134 0.00000 -2530.18151 0.00000 DYNA PRESS> 0.00000 -1369.80444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 926800 1853.60000 -3765.72370 2108.89109 -5874.61479 309.08469 DYNA PROP> 20.78260 -3749.69200 2164.45166 16.03170 2054.70667 DYNA INTERN> 668.46083 916.20017 0.00000 372.64789 314.45269 DYNA EXTERN> -1864.98352 -3751.21134 0.00000 -2530.18151 0.00000 DYNA PRESS> 0.00000 -1369.80444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926800 UPDECI: Nonbond update at step 926820 UPDECI: Nonbond update at step 926840 UPDECI: Nonbond update at step 926860 UPDECI: Nonbond update at step 926880 DYNA> 926900 1853.80000 -3762.29769 2034.46025 -5796.75795 298.17591 DYNA PROP> 21.26790 -3744.18727 2092.83694 18.11042 3156.07353 DYNA INTERN> 682.00599 969.31850 0.00000 356.33872 310.16247 DYNA EXTERN> -1873.50737 -3701.35499 0.00000 -2539.72125 0.00000 DYNA PRESS> 0.00000 -2104.04902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 926900 UPDECI: Nonbond update at step 926920 UPDECI: Nonbond update at step 926940 UPDECI: Nonbond update at step 926960 UPDECI: Nonbond update at step 926980 DYNA> 927000 1854.00000 -3765.40076 2054.82064 -5820.22139 301.15998 DYNA PROP> 20.75041 -3744.60050 2111.02036 20.80025 1650.62084 DYNA INTERN> 628.98073 959.64939 0.00000 380.64849 294.23148 DYNA EXTERN> -1839.48597 -3695.59890 0.00000 -2548.64662 0.00000 DYNA PRESS> 0.00000 -1100.41389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1854.00000 -3765.41326 2036.81195 -5802.22521 298.52058 AVER PROP> 21.19961 -3746.05259 2094.89910 19.36067 2078.28789 AVER INTERN> 667.08166 943.87429 0.00000 369.20041 309.87834 AVER EXTERN> -1831.74360 -3704.50257 0.00000 -2556.01373 0.00000 AVER PRESS> 0.00000 -1385.52526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1854.00000 1.54647 26.02318 26.72262 3.81403 FLUC PROP> 0.27403 0.92296 25.34232 1.19695 845.60065 FLUC INTERN> 19.84287 22.34086 0.00000 12.76257 14.42229 FLUC EXTERN> 22.51185 21.03572 0.00000 16.43200 0.00000 FLUC PRESS> 0.00000 563.73377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.72802673E-03 2.72802673E-03 E AT STEP 0 : -3747.4180 -3747.4180 CORR. COEFFICIENT : 0.85324273 0.85324273 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 927000 1854.00000 -3765.40076 2054.82064 -5820.22139 301.15998 DYNA PROP> 20.75041 -3758.66618 2111.02036 6.73458 1650.62084 DYNA INTERN> 628.98073 959.64939 0.00000 380.64849 294.23148 DYNA EXTERN> -1839.48597 -3695.59890 0.00000 -2548.64662 0.00000 DYNA PRESS> 0.00000 -1100.41389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927000 UPDECI: Nonbond update at step 927020 UPDECI: Nonbond update at step 927040 UPDECI: Nonbond update at step 927060 UPDECI: Nonbond update at step 927080 DYNA> 927100 1854.20000 -3763.29324 2008.17160 -5771.46484 294.32297 DYNA PROP> 21.12567 -3744.05373 2066.30447 19.23952 1005.22041 DYNA INTERN> 670.51633 941.35010 0.00000 383.21310 307.65023 DYNA EXTERN> -1817.53939 -3713.66786 0.00000 -2542.98735 0.00000 DYNA PRESS> 0.00000 -670.14694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927100 UPDECI: Nonbond update at step 927120 UPDECI: Nonbond update at step 927140 UPDECI: Nonbond update at step 927160 UPDECI: Nonbond update at step 927180 DYNA> 927200 1854.40000 -3762.85486 2061.92948 -5824.78434 302.20187 DYNA PROP> 21.15502 -3743.70837 2120.01715 19.14649 3728.64793 DYNA INTERN> 673.65700 903.06631 0.00000 350.07750 325.80190 DYNA EXTERN> -1816.95579 -3711.20788 0.00000 -2549.22339 0.00000 DYNA PRESS> 0.00000 -2485.76529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 927200 1854.40000 -3762.85486 2061.92948 -5824.78434 302.20187 DYNA PROP> 21.15502 -3742.37869 2120.01715 20.47617 3728.64793 DYNA INTERN> 673.65700 903.06631 0.00000 350.07750 325.80190 DYNA EXTERN> -1816.95579 -3711.20788 0.00000 -2549.22339 0.00000 DYNA PRESS> 0.00000 -2485.76529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927200 UPDECI: Nonbond update at step 927220 UPDECI: Nonbond update at step 927240 UPDECI: Nonbond update at step 927260 UPDECI: Nonbond update at step 927280 DYNA> 927300 1854.60000 -3765.53293 2073.64017 -5839.17310 303.91822 DYNA PROP> 20.68738 -3743.99795 2129.65449 21.53499 2384.50812 DYNA INTERN> 642.58940 942.64817 0.00000 376.19299 308.25778 DYNA EXTERN> -1837.67988 -3717.43399 0.00000 -2553.74756 0.00000 DYNA PRESS> 0.00000 -1589.67208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927300 UPDECI: Nonbond update at step 927320 UPDECI: Nonbond update at step 927340 UPDECI: Nonbond update at step 927360 UPDECI: Nonbond update at step 927380 DYNA> 927400 1854.80000 -3763.95040 2031.11758 -5795.06798 297.68599 DYNA PROP> 21.25442 -3744.36135 2089.02820 19.58905 2014.12192 DYNA INTERN> 662.12581 957.61841 0.00000 395.67032 298.56300 DYNA EXTERN> -1823.09119 -3726.62368 0.00000 -2559.33066 0.00000 DYNA PRESS> 0.00000 -1342.74795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 927400 1854.80000 -3763.95040 2031.11758 -5795.06798 297.68599 DYNA PROP> 21.25442 -3745.79605 2089.02820 18.15435 2014.12192 DYNA INTERN> 662.12581 957.61841 0.00000 395.67032 298.56300 DYNA EXTERN> -1823.09119 -3726.62368 0.00000 -2559.33066 0.00000 DYNA PRESS> 0.00000 -1342.74795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927400 UPDECI: Nonbond update at step 927420 UPDECI: Nonbond update at step 927440 UPDECI: Nonbond update at step 927460 UPDECI: Nonbond update at step 927480 DYNA> 927500 1855.00000 -3763.16628 2059.27414 -5822.44042 301.81269 DYNA PROP> 21.03551 -3743.06893 2116.62977 20.09735 1609.22869 DYNA INTERN> 642.42631 948.21315 0.00000 370.03373 308.06279 DYNA EXTERN> -1826.92891 -3714.92790 0.00000 -2549.31958 0.00000 DYNA PRESS> 0.00000 -1072.81912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927500 UPDECI: Nonbond update at step 927520 UPDECI: Nonbond update at step 927540 UPDECI: Nonbond update at step 927560 UPDECI: Nonbond update at step 927580 DYNA> 927600 1855.20000 -3762.51140 2025.18046 -5787.69186 296.81583 DYNA PROP> 21.22180 -3744.48890 2084.39026 18.02250 2228.55655 DYNA INTERN> 661.30922 978.32488 0.00000 363.21008 298.91103 DYNA EXTERN> -1818.73584 -3733.99805 0.00000 -2536.71319 0.00000 DYNA PRESS> 0.00000 -1485.70437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 927600 1855.20000 -3762.51140 2025.18046 -5787.69186 296.81583 DYNA PROP> 21.22180 -3746.67706 2084.39026 15.83434 2228.55655 DYNA INTERN> 661.30922 978.32488 0.00000 363.21008 298.91103 DYNA EXTERN> -1818.73584 -3733.99805 0.00000 -2536.71319 0.00000 DYNA PRESS> 0.00000 -1485.70437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927600 UPDECI: Nonbond update at step 927620 UPDECI: Nonbond update at step 927640 UPDECI: Nonbond update at step 927660 UPDECI: Nonbond update at step 927680 DYNA> 927700 1855.40000 -3763.70682 2018.03156 -5781.73838 295.76807 DYNA PROP> 20.94244 -3744.35171 2075.79113 19.35511 1240.31494 DYNA INTERN> 639.83145 963.45238 0.00000 386.53804 306.23213 DYNA EXTERN> -1803.37061 -3726.68125 0.00000 -2547.74051 0.00000 DYNA PRESS> 0.00000 -826.87663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927700 UPDECI: Nonbond update at step 927720 UPDECI: Nonbond update at step 927740 UPDECI: Nonbond update at step 927760 UPDECI: Nonbond update at step 927780 DYNA> 927800 1855.60000 -3764.30183 2035.45738 -5799.75921 298.32205 DYNA PROP> 21.24529 -3745.51008 2094.04413 18.79175 1697.54614 DYNA INTERN> 677.11406 930.91995 0.00000 383.58018 294.14561 DYNA EXTERN> -1815.79971 -3699.59538 0.00000 -2570.12392 0.00000 DYNA PRESS> 0.00000 -1131.69743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 927800 1855.60000 -3764.30183 2035.45738 -5799.75921 298.32205 DYNA PROP> 21.24529 -3753.09489 2094.04413 11.20694 1697.54614 DYNA INTERN> 677.11406 930.91995 0.00000 383.58018 294.14561 DYNA EXTERN> -1815.79971 -3699.59538 0.00000 -2570.12392 0.00000 DYNA PRESS> 0.00000 -1131.69743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927800 UPDECI: Nonbond update at step 927820 UPDECI: Nonbond update at step 927840 UPDECI: Nonbond update at step 927860 UPDECI: Nonbond update at step 927880 DYNA> 927900 1855.80000 -3764.25955 1988.55915 -5752.81870 291.44852 DYNA PROP> 21.17083 -3745.91302 2047.42760 18.34653 2199.17887 DYNA INTERN> 664.04010 949.77356 0.00000 392.61214 312.30475 DYNA EXTERN> -1793.86606 -3689.82358 0.00000 -2587.85961 0.00000 DYNA PRESS> 0.00000 -1466.11925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 927900 UPDECI: Nonbond update at step 927920 UPDECI: Nonbond update at step 927940 UPDECI: Nonbond update at step 927960 UPDECI: Nonbond update at step 927980 DYNA> 928000 1856.00000 -3764.48334 2007.82797 -5772.31131 294.27261 DYNA PROP> 21.11112 -3745.87262 2066.44140 18.61071 3269.31823 DYNA INTERN> 658.82814 952.22238 0.00000 404.10332 325.85864 DYNA EXTERN> -1820.37106 -3705.29898 0.00000 -2587.65376 0.00000 DYNA PRESS> 0.00000 -2179.54549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1856.00000 -3763.74038 2036.57544 -5800.31582 298.48591 AVER PROP> 21.10866 -3744.40067 2094.58645 19.33971 2136.01292 AVER INTERN> 661.16570 946.38552 0.00000 373.32966 307.11747 AVER EXTERN> -1825.63280 -3705.56699 0.00000 -2557.11438 0.00000 AVER PRESS> 0.00000 -1424.00862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1856.00000 1.35044 23.88484 24.42246 3.50063 FLUC PROP> 0.22067 0.86194 23.23624 1.15567 694.59545 FLUC INTERN> 17.99542 20.32757 0.00000 11.99066 12.53959 FLUC EXTERN> 19.84642 19.03715 0.00000 17.76258 0.00000 FLUC PRESS> 0.00000 463.06363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.74606467E-03 -1.74606467E-03 E AT STEP 0 : -3743.5268 -3743.5268 CORR. COEFFICIENT : -0.58477748 -0.58477748 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 928000 1856.00000 -3764.48334 2007.82797 -5772.31131 294.27261 DYNA PROP> 21.11112 -3745.49743 2066.44140 18.98591 3269.31823 DYNA INTERN> 658.82814 952.22238 0.00000 404.10332 325.85864 DYNA EXTERN> -1820.37106 -3705.29898 0.00000 -2587.65376 0.00000 DYNA PRESS> 0.00000 -2179.54549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928000 UPDECI: Nonbond update at step 928020 UPDECI: Nonbond update at step 928040 UPDECI: Nonbond update at step 928060 UPDECI: Nonbond update at step 928080 DYNA> 928100 1856.20000 -3764.30146 2058.28237 -5822.58383 301.66734 DYNA PROP> 21.32273 -3745.34821 2116.95768 18.95325 1714.91857 DYNA INTERN> 663.62526 947.54771 0.00000 379.54220 289.85357 DYNA EXTERN> -1817.59272 -3709.49931 0.00000 -2576.06054 0.00000 DYNA PRESS> 0.00000 -1143.27904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928100 UPDECI: Nonbond update at step 928120 UPDECI: Nonbond update at step 928140 UPDECI: Nonbond update at step 928160 UPDECI: Nonbond update at step 928180 DYNA> 928200 1856.40000 -3764.39545 2026.79998 -5791.19543 297.05319 DYNA PROP> 21.01014 -3744.86720 2084.45095 19.52825 1034.82068 DYNA INTERN> 656.67232 931.49173 0.00000 384.42673 304.44655 DYNA EXTERN> -1820.30083 -3673.70954 0.00000 -2574.22238 0.00000 DYNA PRESS> 0.00000 -689.88045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 928200 1856.40000 -3764.39545 2026.79998 -5791.19543 297.05319 DYNA PROP> 21.01014 -3743.22217 2084.45095 21.17328 1034.82068 DYNA INTERN> 656.67232 931.49173 0.00000 384.42673 304.44655 DYNA EXTERN> -1820.30083 -3673.70954 0.00000 -2574.22238 0.00000 DYNA PRESS> 0.00000 -689.88045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928200 UPDECI: Nonbond update at step 928220 UPDECI: Nonbond update at step 928240 UPDECI: Nonbond update at step 928260 UPDECI: Nonbond update at step 928280 DYNA> 928300 1856.60000 -3764.83941 2019.36651 -5784.20592 295.96373 DYNA PROP> 21.04852 -3744.88303 2076.90223 19.95638 1209.79516 DYNA INTERN> 665.54834 954.65118 0.00000 352.26021 318.54083 DYNA EXTERN> -1791.41221 -3726.61244 0.00000 -2557.18183 0.00000 DYNA PRESS> 0.00000 -806.53011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928300 UPDECI: Nonbond update at step 928320 UPDECI: Nonbond update at step 928340 UPDECI: Nonbond update at step 928360 UPDECI: Nonbond update at step 928380 DYNA> 928400 1856.80000 -3763.44341 2034.78889 -5798.23230 298.22407 DYNA PROP> 21.24624 -3744.02721 2093.29678 19.41620 1398.77001 DYNA INTERN> 671.12440 922.07466 0.00000 359.24831 322.26989 DYNA EXTERN> -1798.27544 -3729.94770 0.00000 -2544.72642 0.00000 DYNA PRESS> 0.00000 -932.51334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 928400 1856.80000 -3763.44341 2034.78889 -5798.23230 298.22407 DYNA PROP> 21.24624 -3741.22149 2093.29678 22.22192 1398.77001 DYNA INTERN> 671.12440 922.07466 0.00000 359.24831 322.26989 DYNA EXTERN> -1798.27544 -3729.94770 0.00000 -2544.72642 0.00000 DYNA PRESS> 0.00000 -932.51334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928400 UPDECI: Nonbond update at step 928420 UPDECI: Nonbond update at step 928440 UPDECI: Nonbond update at step 928460 UPDECI: Nonbond update at step 928480 DYNA> 928500 1857.00000 -3762.07024 2032.00437 -5794.07460 297.81596 DYNA PROP> 21.63926 -3743.70751 2092.13063 18.36273 2622.15754 DYNA INTERN> 708.33300 943.28493 0.00000 370.67357 294.57259 DYNA EXTERN> -1829.53378 -3728.35009 0.00000 -2553.05484 0.00000 DYNA PRESS> 0.00000 -1748.10503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928500 UPDECI: Nonbond update at step 928520 UPDECI: Nonbond update at step 928540 UPDECI: Nonbond update at step 928560 UPDECI: Nonbond update at step 928580 DYNA> 928600 1857.20000 -3762.76716 2048.43574 -5811.20290 300.22419 DYNA PROP> 21.08742 -3743.59497 2106.90021 19.17219 2640.32913 DYNA INTERN> 641.25085 964.08377 0.00000 406.67949 291.53356 DYNA EXTERN> -1815.90549 -3739.57225 0.00000 -2559.27283 0.00000 DYNA PRESS> 0.00000 -1760.21942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 928600 1857.20000 -3762.76716 2048.43574 -5811.20290 300.22419 DYNA PROP> 21.08742 -3738.70808 2106.90021 24.05908 2640.32913 DYNA INTERN> 641.25085 964.08377 0.00000 406.67949 291.53356 DYNA EXTERN> -1815.90549 -3739.57225 0.00000 -2559.27283 0.00000 DYNA PRESS> 0.00000 -1760.21942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928600 UPDECI: Nonbond update at step 928620 UPDECI: Nonbond update at step 928640 UPDECI: Nonbond update at step 928660 UPDECI: Nonbond update at step 928680 DYNA> 928700 1857.40000 -3763.66083 2048.32663 -5811.98746 300.20820 DYNA PROP> 20.93511 -3743.42141 2105.49710 20.23942 2112.26071 DYNA INTERN> 654.20323 930.66814 0.00000 381.96347 309.80869 DYNA EXTERN> -1800.04812 -3732.14630 0.00000 -2556.43658 0.00000 DYNA PRESS> 0.00000 -1408.17381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928700 UPDECI: Nonbond update at step 928720 UPDECI: Nonbond update at step 928740 UPDECI: Nonbond update at step 928760 UPDECI: Nonbond update at step 928780 DYNA> 928800 1857.60000 -3760.33196 2009.66315 -5769.99511 294.54158 DYNA PROP> 21.54635 -3742.98603 2069.31039 17.34593 1097.96841 DYNA INTERN> 676.86364 955.36322 0.00000 382.20124 288.40584 DYNA EXTERN> -1781.83799 -3728.54138 0.00000 -2562.44969 0.00000 DYNA PRESS> 0.00000 -731.97894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 928800 1857.60000 -3760.33196 2009.66315 -5769.99511 294.54158 DYNA PROP> 21.54635 -3741.97958 2069.31039 18.35238 1097.96841 DYNA INTERN> 676.86364 955.36322 0.00000 382.20124 288.40584 DYNA EXTERN> -1781.83799 -3728.54138 0.00000 -2562.44969 0.00000 DYNA PRESS> 0.00000 -731.97894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928800 UPDECI: Nonbond update at step 928820 UPDECI: Nonbond update at step 928840 UPDECI: Nonbond update at step 928860 UPDECI: Nonbond update at step 928880 DYNA> 928900 1857.80000 -3761.45852 2029.21793 -5790.67644 297.40758 DYNA PROP> 21.06496 -3742.28837 2087.33385 19.17014 2929.84379 DYNA INTERN> 654.47136 982.25747 0.00000 381.48392 298.98436 DYNA EXTERN> -1829.95053 -3727.44791 0.00000 -2550.47511 0.00000 DYNA PRESS> 0.00000 -1953.22919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 928900 UPDECI: Nonbond update at step 928920 UPDECI: Nonbond update at step 928940 UPDECI: Nonbond update at step 928960 UPDECI: Nonbond update at step 928980 DYNA> 929000 1858.00000 -3760.66477 2023.20482 -5783.86960 296.52628 DYNA PROP> 21.06330 -3742.18815 2081.58776 18.47663 1148.23925 DYNA INTERN> 637.33543 964.77513 0.00000 367.71431 324.71080 DYNA EXTERN> -1826.97005 -3702.91678 0.00000 -2548.51842 0.00000 DYNA PRESS> 0.00000 -765.49283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1858.00000 -3763.26746 2031.80536 -5795.07282 297.78680 AVER PROP> 21.13084 -3743.88795 2089.94328 19.37951 2078.25815 AVER INTERN> 660.20837 944.78919 0.00000 376.69633 306.19468 AVER EXTERN> -1809.70548 -3712.45754 0.00000 -2560.79836 0.00000 AVER PRESS> 0.00000 -1385.50543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1858.00000 1.52940 25.69227 26.22036 3.76553 FLUC PROP> 0.20450 1.09015 25.11031 1.13618 785.50824 FLUC INTERN> 18.07855 20.16082 0.00000 13.46934 12.95298 FLUC EXTERN> 18.57951 16.09961 0.00000 10.82079 0.00000 FLUC PRESS> 0.00000 523.67216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.65714660E-03 3.65714660E-03 E AT STEP 0 : -3745.7184 -3745.7184 CORR. COEFFICIENT : 0.96842108 0.96842108 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 929000 1858.00000 -3760.66477 2023.20482 -5783.86960 296.52628 DYNA PROP> 21.06330 -3737.56437 2081.58776 23.10040 1148.23925 DYNA INTERN> 637.33543 964.77513 0.00000 367.71431 324.71080 DYNA EXTERN> -1826.97005 -3702.91678 0.00000 -2548.51842 0.00000 DYNA PRESS> 0.00000 -765.49283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929000 UPDECI: Nonbond update at step 929020 UPDECI: Nonbond update at step 929040 UPDECI: Nonbond update at step 929060 UPDECI: Nonbond update at step 929080 DYNA> 929100 1858.20000 -3761.11428 2002.98178 -5764.09605 293.56234 DYNA PROP> 21.14073 -3742.26232 2061.79763 18.85196 2062.51169 DYNA INTERN> 656.40498 973.95335 0.00000 385.28768 317.65423 DYNA EXTERN> -1843.91461 -3698.42152 0.00000 -2555.06016 0.00000 DYNA PRESS> 0.00000 -1375.00779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929100 UPDECI: Nonbond update at step 929120 UPDECI: Nonbond update at step 929140 UPDECI: Nonbond update at step 929160 UPDECI: Nonbond update at step 929180 DYNA> 929200 1858.40000 -3762.43031 2065.80335 -5828.23366 302.76963 DYNA PROP> 21.05785 -3742.47267 2123.55925 19.95765 2147.61537 DYNA INTERN> 642.78007 959.64877 0.00000 362.46707 311.33552 DYNA EXTERN> -1845.57942 -3703.20200 0.00000 -2555.68368 0.00000 DYNA PRESS> 0.00000 -1431.74358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 929200 1858.40000 -3762.43031 2065.80335 -5828.23366 302.76963 DYNA PROP> 21.05785 -3743.46057 2123.55925 18.96974 2147.61537 DYNA INTERN> 642.78007 959.64877 0.00000 362.46707 311.33552 DYNA EXTERN> -1845.57942 -3703.20200 0.00000 -2555.68368 0.00000 DYNA PRESS> 0.00000 -1431.74358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929200 UPDECI: Nonbond update at step 929220 UPDECI: Nonbond update at step 929240 UPDECI: Nonbond update at step 929260 UPDECI: Nonbond update at step 929280 DYNA> 929300 1858.60000 -3763.52141 2044.61959 -5808.14100 299.66488 DYNA PROP> 20.85227 -3742.38774 2101.54178 21.13367 2378.01088 DYNA INTERN> 655.32646 969.56504 0.00000 383.49116 284.45756 DYNA EXTERN> -1825.51751 -3714.78017 0.00000 -2560.68354 0.00000 DYNA PRESS> 0.00000 -1585.34058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929300 UPDECI: Nonbond update at step 929320 UPDECI: Nonbond update at step 929340 UPDECI: Nonbond update at step 929360 UPDECI: Nonbond update at step 929380 DYNA> 929400 1858.80000 -3762.24982 2016.70664 -5778.95646 295.57389 DYNA PROP> 21.19217 -3743.10425 2075.38878 19.14557 1251.57476 DYNA INTERN> 674.83040 959.04860 0.00000 375.87817 306.64930 DYNA EXTERN> -1849.17244 -3679.00502 0.00000 -2567.18547 0.00000 DYNA PRESS> 0.00000 -834.38318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 929400 1858.80000 -3762.24982 2016.70664 -5778.95646 295.57389 DYNA PROP> 21.19217 -3737.19874 2075.38878 25.05108 1251.57476 DYNA INTERN> 674.83040 959.04860 0.00000 375.87817 306.64930 DYNA EXTERN> -1849.17244 -3679.00502 0.00000 -2567.18547 0.00000 DYNA PRESS> 0.00000 -834.38318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929400 UPDECI: Nonbond update at step 929420 UPDECI: Nonbond update at step 929440 UPDECI: Nonbond update at step 929460 UPDECI: Nonbond update at step 929480 DYNA> 929500 1859.00000 -3762.25187 2015.17595 -5777.42782 295.34955 DYNA PROP> 21.39087 -3743.44734 2074.25860 18.80452 2596.07051 DYNA INTERN> 684.77325 939.58392 0.00000 380.40566 287.26931 DYNA EXTERN> -1803.93241 -3695.41378 0.00000 -2570.11376 0.00000 DYNA PRESS> 0.00000 -1730.71367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929500 UPDECI: Nonbond update at step 929520 UPDECI: Nonbond update at step 929540 UPDECI: Nonbond update at step 929560 UPDECI: Nonbond update at step 929580 DYNA> 929600 1859.20000 -3763.44552 2099.18357 -5862.62909 307.66193 DYNA PROP> 21.11352 -3742.62685 2156.54182 20.81867 2836.08996 DYNA INTERN> 662.01027 918.08246 0.00000 372.36441 275.15256 DYNA EXTERN> -1796.31902 -3739.83210 0.00000 -2554.08767 0.00000 DYNA PRESS> 0.00000 -1890.72664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 929600 1859.20000 -3763.44552 2099.18357 -5862.62909 307.66193 DYNA PROP> 21.11352 -3738.81895 2156.54182 24.62657 2836.08996 DYNA INTERN> 662.01027 918.08246 0.00000 372.36441 275.15256 DYNA EXTERN> -1796.31902 -3739.83210 0.00000 -2554.08767 0.00000 DYNA PRESS> 0.00000 -1890.72664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929600 UPDECI: Nonbond update at step 929620 UPDECI: Nonbond update at step 929640 UPDECI: Nonbond update at step 929660 UPDECI: Nonbond update at step 929680 DYNA> 929700 1859.40000 -3761.10690 2044.95784 -5806.06474 299.71446 DYNA PROP> 21.41893 -3742.19655 2103.73826 18.91035 1627.07262 DYNA INTERN> 676.51705 944.34117 0.00000 353.90952 292.77245 DYNA EXTERN> -1819.62370 -3716.65054 0.00000 -2537.33069 0.00000 DYNA PRESS> 0.00000 -1084.71508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929700 UPDECI: Nonbond update at step 929720 UPDECI: Nonbond update at step 929740 UPDECI: Nonbond update at step 929760 UPDECI: Nonbond update at step 929780 DYNA> 929800 1859.60000 -3761.39748 2058.43220 -5819.82968 301.68930 DYNA PROP> 21.25768 -3742.61958 2116.87059 18.77790 334.11647 DYNA INTERN> 658.74475 916.33431 0.00000 379.24345 300.67678 DYNA EXTERN> -1825.09115 -3710.76468 0.00000 -2538.97313 0.00000 DYNA PRESS> 0.00000 -222.74431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 929800 1859.60000 -3761.39748 2058.43220 -5819.82968 301.68930 DYNA PROP> 21.25768 -3745.31818 2116.87059 16.07930 334.11647 DYNA INTERN> 658.74475 916.33431 0.00000 379.24345 300.67678 DYNA EXTERN> -1825.09115 -3710.76468 0.00000 -2538.97313 0.00000 DYNA PRESS> 0.00000 -222.74431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929800 UPDECI: Nonbond update at step 929820 UPDECI: Nonbond update at step 929840 UPDECI: Nonbond update at step 929860 UPDECI: Nonbond update at step 929880 DYNA> 929900 1859.80000 -3761.70658 2034.05081 -5795.75739 298.11590 DYNA PROP> 21.28439 -3742.45775 2092.64742 19.24883 2670.99447 DYNA INTERN> 685.97633 959.13019 0.00000 374.76812 287.63852 DYNA EXTERN> -1832.52880 -3725.08063 0.00000 -2545.66113 0.00000 DYNA PRESS> 0.00000 -1780.66298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 929900 UPDECI: Nonbond update at step 929920 UPDECI: Nonbond update at step 929940 UPDECI: Nonbond update at step 929960 UPDECI: Nonbond update at step 929980 DYNA> 930000 1860.00000 -3759.83943 2014.86799 -5774.70741 295.30441 DYNA PROP> 21.45352 -3742.64053 2075.32207 17.19890 1984.77553 DYNA INTERN> 653.65226 977.76199 0.00000 369.69878 330.11555 DYNA EXTERN> -1820.31082 -3720.29833 0.00000 -2565.32684 0.00000 DYNA PRESS> 0.00000 -1323.18369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1860.00000 -3761.99371 2040.78150 -5802.77520 299.10236 AVER PROP> 21.14492 -3742.56755 2099.06651 19.42616 2043.36498 AVER INTERN> 663.84935 949.19651 0.00000 373.24951 300.34418 AVER EXTERN> -1821.61708 -3714.61379 0.00000 -2553.18388 0.00000 AVER PRESS> 0.00000 -1362.24332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1860.00000 1.29144 27.30416 28.07198 4.00177 FLUC PROP> 0.24348 0.41639 26.55262 1.32623 746.41447 FLUC INTERN> 18.64096 19.59621 0.00000 12.76929 12.18066 FLUC EXTERN> 17.49454 17.12132 0.00000 9.53700 0.00000 FLUC PRESS> 0.00000 497.60964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.90287392E-05 5.90287392E-05 E AT STEP 0 : -3742.5971 -3742.5971 CORR. COEFFICIENT : 4.09231072E-02 4.09231072E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 930000 1860.00000 -3759.83943 2014.86799 -5774.70741 295.30441 DYNA PROP> 21.45352 -3739.68449 2075.32207 20.15493 1984.77553 DYNA INTERN> 653.65226 977.76199 0.00000 369.69878 330.11555 DYNA EXTERN> -1820.31082 -3720.29833 0.00000 -2565.32684 0.00000 DYNA PRESS> 0.00000 -1323.18369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930000 UPDECI: Nonbond update at step 930020 UPDECI: Nonbond update at step 930040 UPDECI: Nonbond update at step 930060 UPDECI: Nonbond update at step 930080 DYNA> 930100 1860.20000 -3762.52943 2074.53926 -5837.06869 304.04999 DYNA PROP> 20.98522 -3742.64955 2132.47218 19.87989 1908.87058 DYNA INTERN> 661.84251 915.61589 0.00000 370.34026 309.78088 DYNA EXTERN> -1813.14099 -3709.41548 0.00000 -2572.09176 0.00000 DYNA PRESS> 0.00000 -1272.58039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930100 UPDECI: Nonbond update at step 930120 UPDECI: Nonbond update at step 930140 UPDECI: Nonbond update at step 930160 UPDECI: Nonbond update at step 930180 DYNA> 930200 1860.40000 -3762.14165 2066.45594 -5828.59759 302.86528 DYNA PROP> 21.07329 -3742.99914 2124.74958 19.14251 1710.15625 DYNA INTERN> 647.85303 960.12106 0.00000 379.61813 274.71372 DYNA EXTERN> -1840.32850 -3678.02582 0.00000 -2572.54921 0.00000 DYNA PRESS> 0.00000 -1140.10417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 930200 1860.40000 -3762.14165 2066.45594 -5828.59759 302.86528 DYNA PROP> 21.07329 -3737.53982 2124.74958 24.60183 1710.15625 DYNA INTERN> 647.85303 960.12106 0.00000 379.61813 274.71372 DYNA EXTERN> -1840.32850 -3678.02582 0.00000 -2572.54921 0.00000 DYNA PRESS> 0.00000 -1140.10417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930200 UPDECI: Nonbond update at step 930220 UPDECI: Nonbond update at step 930240 UPDECI: Nonbond update at step 930260 UPDECI: Nonbond update at step 930280 DYNA> 930300 1860.60000 -3762.36344 2067.25223 -5829.61567 302.98198 DYNA PROP> 21.06148 -3743.11890 2125.62696 19.24454 2756.68494 DYNA INTERN> 640.04835 964.13533 0.00000 352.03181 311.98881 DYNA EXTERN> -1794.17285 -3734.19627 0.00000 -2569.45085 0.00000 DYNA PRESS> 0.00000 -1837.78996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930300 UPDECI: Nonbond update at step 930320 UPDECI: Nonbond update at step 930340 UPDECI: Nonbond update at step 930360 UPDECI: Nonbond update at step 930380 DYNA> 930400 1860.80000 -3765.02946 2061.05199 -5826.08145 302.07326 DYNA PROP> 20.81002 -3742.77699 2117.10796 22.25247 2502.30521 DYNA INTERN> 641.13482 951.51511 0.00000 360.03144 282.26634 DYNA EXTERN> -1791.67143 -3697.27508 0.00000 -2572.08265 0.00000 DYNA PRESS> 0.00000 -1668.20347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 930400 1860.80000 -3765.02946 2061.05199 -5826.08145 302.07326 DYNA PROP> 20.81002 -3741.90274 2117.10796 23.12672 2502.30521 DYNA INTERN> 641.13482 951.51511 0.00000 360.03144 282.26634 DYNA EXTERN> -1791.67143 -3697.27508 0.00000 -2572.08265 0.00000 DYNA PRESS> 0.00000 -1668.20347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930400 UPDECI: Nonbond update at step 930420 UPDECI: Nonbond update at step 930440 UPDECI: Nonbond update at step 930460 UPDECI: Nonbond update at step 930480 DYNA> 930500 1861.00000 -3763.02262 2044.91984 -5807.94246 299.70889 DYNA PROP> 21.08549 -3742.86129 2102.42638 20.16132 2143.45041 DYNA INTERN> 658.81640 960.61565 0.00000 367.81134 291.35779 DYNA EXTERN> -1792.55151 -3716.35758 0.00000 -2577.63456 0.00000 DYNA PRESS> 0.00000 -1428.96694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930500 UPDECI: Nonbond update at step 930520 UPDECI: Nonbond update at step 930540 UPDECI: Nonbond update at step 930560 UPDECI: Nonbond update at step 930580 DYNA> 930600 1861.20000 -3763.61380 2039.97307 -5803.58687 298.98388 DYNA PROP> 21.10899 -3743.56083 2097.64381 20.05297 3405.70280 DYNA INTERN> 665.09165 947.15875 0.00000 376.59224 297.43422 DYNA EXTERN> -1779.43661 -3731.27392 0.00000 -2579.15320 0.00000 DYNA PRESS> 0.00000 -2270.46853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 930600 1861.20000 -3763.61380 2039.97307 -5803.58687 298.98388 DYNA PROP> 21.10899 -3749.09373 2097.64381 14.52007 3405.70280 DYNA INTERN> 665.09165 947.15875 0.00000 376.59224 297.43422 DYNA EXTERN> -1779.43661 -3731.27392 0.00000 -2579.15320 0.00000 DYNA PRESS> 0.00000 -2270.46853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930600 UPDECI: Nonbond update at step 930620 UPDECI: Nonbond update at step 930640 UPDECI: Nonbond update at step 930660 UPDECI: Nonbond update at step 930680 DYNA> 930700 1861.40000 -3760.50427 2002.95136 -5763.45563 293.55788 DYNA PROP> 21.53811 -3742.61587 2062.62299 17.88841 3015.51836 DYNA INTERN> 691.35719 958.49305 0.00000 367.66533 302.50987 DYNA EXTERN> -1808.32346 -3694.35788 0.00000 -2580.79973 0.00000 DYNA PRESS> 0.00000 -2010.34557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930700 UPDECI: Nonbond update at step 930720 UPDECI: Nonbond update at step 930740 UPDECI: Nonbond update at step 930760 UPDECI: Nonbond update at step 930780 DYNA> 930800 1861.60000 -3764.11065 2057.18286 -5821.29352 301.50619 DYNA PROP> 20.87304 -3743.03251 2113.67165 21.07814 1599.67083 DYNA INTERN> 661.71326 935.79237 0.00000 357.60857 319.56727 DYNA EXTERN> -1806.06795 -3708.17191 0.00000 -2581.73512 0.00000 DYNA PRESS> 0.00000 -1066.44722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 930800 1861.60000 -3764.11065 2057.18286 -5821.29352 301.50619 DYNA PROP> 20.87304 -3749.55983 2113.67165 14.55083 1599.67083 DYNA INTERN> 661.71326 935.79237 0.00000 357.60857 319.56727 DYNA EXTERN> -1806.06795 -3708.17191 0.00000 -2581.73512 0.00000 DYNA PRESS> 0.00000 -1066.44722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930800 UPDECI: Nonbond update at step 930820 UPDECI: Nonbond update at step 930840 UPDECI: Nonbond update at step 930860 UPDECI: Nonbond update at step 930880 DYNA> 930900 1861.80000 -3761.76829 2063.93683 -5825.70512 302.49607 DYNA PROP> 21.12405 -3741.89185 2121.39514 19.87644 2298.63826 DYNA INTERN> 666.10686 931.73784 0.00000 375.18680 323.17347 DYNA EXTERN> -1827.49261 -3715.42278 0.00000 -2578.99471 0.00000 DYNA PRESS> 0.00000 -1532.42550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 930900 UPDECI: Nonbond update at step 930920 UPDECI: Nonbond update at step 930940 UPDECI: Nonbond update at step 930960 UPDECI: Nonbond update at step 930980 DYNA> 931000 1862.00000 -3760.07624 2055.99158 -5816.06782 301.33159 DYNA PROP> 21.25234 -3739.94790 2113.53753 20.12834 2877.96837 DYNA INTERN> 683.40491 922.71508 0.00000 358.48259 329.44606 DYNA EXTERN> -1838.79126 -3728.10971 0.00000 -2543.21548 0.00000 DYNA PRESS> 0.00000 -1918.64558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1862.00000 -3762.04336 2040.75856 -5802.80192 299.09900 AVER PROP> 21.16141 -3742.64073 2098.96295 19.40264 2179.71085 AVER INTERN> 664.90948 947.02103 0.00000 368.90206 304.03792 AVER EXTERN> -1804.38512 -3709.25112 0.00000 -2574.03615 0.00000 AVER PRESS> 0.00000 -1453.14057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1862.00000 1.34150 25.78310 26.44666 3.77884 FLUC PROP> 0.22738 0.67715 25.04542 1.25933 697.33674 FLUC INTERN> 17.13034 22.41068 0.00000 12.46915 12.77397 FLUC EXTERN> 21.11755 18.55786 0.00000 8.25795 0.00000 FLUC PRESS> 0.00000 464.89116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.91009308E-04 9.91009308E-04 E AT STEP 0 : -3743.1367 -3743.1367 CORR. COEFFICIENT : 0.42247579 0.42247579 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 931000 1862.00000 -3760.07624 2055.99158 -5816.06782 301.33159 DYNA PROP> 21.25234 -3740.52671 2113.53753 19.54954 2877.96837 DYNA INTERN> 683.40491 922.71508 0.00000 358.48259 329.44606 DYNA EXTERN> -1838.79126 -3728.10971 0.00000 -2543.21548 0.00000 DYNA PRESS> 0.00000 -1918.64558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931000 UPDECI: Nonbond update at step 931020 UPDECI: Nonbond update at step 931040 UPDECI: Nonbond update at step 931060 UPDECI: Nonbond update at step 931080 DYNA> 931100 1862.20000 -3759.25638 1994.33835 -5753.59473 292.29553 DYNA PROP> 21.37547 -3739.53552 2052.71929 19.72086 2368.69693 DYNA INTERN> 715.80330 926.61355 0.00000 392.26935 320.33552 DYNA EXTERN> -1840.93334 -3716.71309 0.00000 -2550.97003 0.00000 DYNA PRESS> 0.00000 -1579.13129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931100 UPDECI: Nonbond update at step 931120 UPDECI: Nonbond update at step 931140 UPDECI: Nonbond update at step 931160 UPDECI: Nonbond update at step 931180 DYNA> 931200 1862.40000 -3758.74381 2036.27778 -5795.02159 298.44229 DYNA PROP> 21.60091 -3739.83830 2095.96544 18.90551 3226.89892 DYNA INTERN> 691.37027 970.07025 0.00000 372.74577 302.17654 DYNA EXTERN> -1853.00475 -3728.67603 0.00000 -2549.70364 0.00000 DYNA PRESS> 0.00000 -2151.26595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 931200 1862.40000 -3758.74381 2036.27778 -5795.02159 298.44229 DYNA PROP> 21.60091 -3733.61184 2095.96544 25.13197 3226.89892 DYNA INTERN> 691.37027 970.07025 0.00000 372.74577 302.17654 DYNA EXTERN> -1853.00475 -3728.67603 0.00000 -2549.70364 0.00000 DYNA PRESS> 0.00000 -2151.26595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931200 UPDECI: Nonbond update at step 931220 UPDECI: Nonbond update at step 931240 UPDECI: Nonbond update at step 931260 UPDECI: Nonbond update at step 931280 DYNA> 931300 1862.60000 -3760.22771 2085.57840 -5845.80610 305.66792 DYNA PROP> 21.10878 -3739.40047 2142.92408 20.82724 575.65306 DYNA INTERN> 655.52373 949.79201 0.00000 374.24156 286.21063 DYNA EXTERN> -1824.10057 -3753.53014 0.00000 -2533.94333 0.00000 DYNA PRESS> 0.00000 -383.76870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931300 UPDECI: Nonbond update at step 931320 UPDECI: Nonbond update at step 931340 UPDECI: Nonbond update at step 931360 UPDECI: Nonbond update at step 931380 DYNA> 931400 1862.80000 -3759.33078 2036.69175 -5796.02253 298.50296 DYNA PROP> 21.24379 -3740.01361 2094.94807 19.31717 994.13379 DYNA INTERN> 667.88085 975.95607 0.00000 358.91559 309.97813 DYNA EXTERN> -1805.09779 -3754.34962 0.00000 -2549.30578 0.00000 DYNA PRESS> 0.00000 -662.75586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 931400 1862.80000 -3759.33078 2036.69175 -5796.02253 298.50296 DYNA PROP> 21.24379 -3743.33067 2094.94807 16.00011 994.13379 DYNA INTERN> 667.88085 975.95607 0.00000 358.91559 309.97813 DYNA EXTERN> -1805.09779 -3754.34962 0.00000 -2549.30578 0.00000 DYNA PRESS> 0.00000 -662.75586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931400 UPDECI: Nonbond update at step 931420 UPDECI: Nonbond update at step 931440 UPDECI: Nonbond update at step 931460 UPDECI: Nonbond update at step 931480 DYNA> 931500 1863.00000 -3760.79956 2059.08712 -5819.88669 301.78528 DYNA PROP> 20.98825 -3740.71466 2116.73523 20.08490 2848.27990 DYNA INTERN> 677.73294 966.79675 0.00000 369.47533 293.50891 DYNA EXTERN> -1834.28082 -3738.79720 0.00000 -2554.32260 0.00000 DYNA PRESS> 0.00000 -1898.85326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931500 UPDECI: Nonbond update at step 931520 UPDECI: Nonbond update at step 931540 UPDECI: Nonbond update at step 931560 UPDECI: Nonbond update at step 931580 DYNA> 931600 1863.20000 -3759.73300 2024.42763 -5784.16063 296.70550 DYNA PROP> 21.19777 -3741.22124 2083.55957 18.51176 2104.12579 DYNA INTERN> 658.58430 1022.42049 0.00000 351.59808 282.83182 DYNA EXTERN> -1857.96117 -3681.81637 0.00000 -2559.81778 0.00000 DYNA PRESS> 0.00000 -1402.75053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 931600 1863.20000 -3759.73300 2024.42763 -5784.16063 296.70550 DYNA PROP> 21.19777 -3735.30052 2083.55957 24.43248 2104.12579 DYNA INTERN> 658.58430 1022.42049 0.00000 351.59808 282.83182 DYNA EXTERN> -1857.96117 -3681.81637 0.00000 -2559.81778 0.00000 DYNA PRESS> 0.00000 -1402.75053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931600 UPDECI: Nonbond update at step 931620 UPDECI: Nonbond update at step 931640 UPDECI: Nonbond update at step 931660 UPDECI: Nonbond update at step 931680 DYNA> 931700 1863.40000 -3758.35861 1990.41678 -5748.77539 291.72078 DYNA PROP> 21.63674 -3740.97796 2050.72782 17.38066 2681.50678 DYNA INTERN> 673.71327 953.84683 0.00000 357.63813 331.85637 DYNA EXTERN> -1819.24826 -3689.82351 0.00000 -2556.75822 0.00000 DYNA PRESS> 0.00000 -1787.67118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931700 UPDECI: Nonbond update at step 931720 UPDECI: Nonbond update at step 931740 UPDECI: Nonbond update at step 931760 UPDECI: Nonbond update at step 931780 DYNA> 931800 1863.60000 -3760.36189 2040.38466 -5800.74655 299.04420 DYNA PROP> 21.31540 -3740.55761 2098.27328 19.80428 1602.64488 DYNA INTERN> 671.59451 978.51924 0.00000 347.65266 287.55622 DYNA EXTERN> -1791.19594 -3735.52037 0.00000 -2559.35286 0.00000 DYNA PRESS> 0.00000 -1068.42992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 931800 1863.60000 -3760.36189 2040.38466 -5800.74655 299.04420 DYNA PROP> 21.31540 -3736.74717 2098.27328 23.61472 1602.64488 DYNA INTERN> 671.59451 978.51924 0.00000 347.65266 287.55622 DYNA EXTERN> -1791.19594 -3735.52037 0.00000 -2559.35286 0.00000 DYNA PRESS> 0.00000 -1068.42992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931800 UPDECI: Nonbond update at step 931820 UPDECI: Nonbond update at step 931840 UPDECI: Nonbond update at step 931860 UPDECI: Nonbond update at step 931880 DYNA> 931900 1863.80000 -3760.64151 2065.57138 -5826.21289 302.73563 DYNA PROP> 21.24700 -3741.36159 2123.49126 19.27992 2084.92115 DYNA INTERN> 688.53372 915.40866 0.00000 360.97010 302.43342 DYNA EXTERN> -1818.28801 -3704.02982 0.00000 -2571.24096 0.00000 DYNA PRESS> 0.00000 -1389.94743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 931900 UPDECI: Nonbond update at step 931920 UPDECI: Nonbond update at step 931940 UPDECI: Nonbond update at step 931960 UPDECI: Nonbond update at step 931980 DYNA> 932000 1864.00000 -3760.65853 2044.31333 -5804.97186 299.62000 DYNA PROP> 21.14194 -3741.56112 2103.13913 19.09741 2131.73053 DYNA INTERN> 648.20318 936.91335 0.00000 367.60951 300.43701 DYNA EXTERN> -1786.52388 -3700.08649 0.00000 -2571.52455 0.00000 DYNA PRESS> 0.00000 -1421.15368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1864.00000 -3759.93586 2046.38767 -5806.32353 299.92402 AVER PROP> 21.24988 -3740.46534 2104.80010 19.47052 2033.25376 AVER INTERN> 669.96078 949.30663 0.00000 367.23363 303.61757 AVER EXTERN> -1822.24246 -3720.34761 0.00000 -2553.85207 0.00000 AVER PRESS> 0.00000 -1355.50250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1864.00000 1.29399 24.44278 25.12190 3.58240 FLUC PROP> 0.21864 0.79927 23.77184 1.14583 648.95927 FLUC INTERN> 17.69134 19.63785 0.00000 15.88936 12.05024 FLUC EXTERN> 19.48392 23.81299 0.00000 11.17469 0.00000 FLUC PRESS> 0.00000 432.63951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.51570498E-03 -2.51570498E-03 E AT STEP 0 : -3739.2062 -3739.2062 CORR. COEFFICIENT : -0.90860997 -0.90860997 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 932000 1864.00000 -3760.65853 2044.31333 -5804.97186 299.62000 DYNA PROP> 21.14194 -3740.85114 2103.13913 19.80739 2131.73053 DYNA INTERN> 648.20318 936.91335 0.00000 367.60951 300.43701 DYNA EXTERN> -1786.52388 -3700.08649 0.00000 -2571.52455 0.00000 DYNA PRESS> 0.00000 -1421.15368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932000 UPDECI: Nonbond update at step 932020 UPDECI: Nonbond update at step 932040 UPDECI: Nonbond update at step 932060 UPDECI: Nonbond update at step 932080 DYNA> 932100 1864.20000 -3761.17664 2027.82384 -5789.00048 297.20325 DYNA PROP> 21.35939 -3742.30585 2086.89599 18.87078 1702.16617 DYNA INTERN> 689.23813 915.78760 0.00000 385.06734 313.90600 DYNA EXTERN> -1828.22998 -3682.60277 0.00000 -2582.16678 0.00000 DYNA PRESS> 0.00000 -1134.77745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932100 UPDECI: Nonbond update at step 932120 UPDECI: Nonbond update at step 932140 UPDECI: Nonbond update at step 932160 UPDECI: Nonbond update at step 932180 DYNA> 932200 1864.40000 -3762.74380 2081.07100 -5843.81479 305.00730 DYNA PROP> 21.16699 -3741.84286 2138.82363 20.90094 2819.41127 DYNA INTERN> 664.87189 941.34903 0.00000 351.82842 297.35617 DYNA EXTERN> -1807.32750 -3705.31569 0.00000 -2586.57711 0.00000 DYNA PRESS> 0.00000 -1879.60751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 932200 1864.40000 -3762.74380 2081.07100 -5843.81479 305.00730 DYNA PROP> 21.16699 -3744.29561 2138.82363 18.44819 2819.41127 DYNA INTERN> 664.87189 941.34903 0.00000 351.82842 297.35617 DYNA EXTERN> -1807.32750 -3705.31569 0.00000 -2586.57711 0.00000 DYNA PRESS> 0.00000 -1879.60751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932200 UPDECI: Nonbond update at step 932220 UPDECI: Nonbond update at step 932240 UPDECI: Nonbond update at step 932260 UPDECI: Nonbond update at step 932280 DYNA> 932300 1864.60000 -3759.97505 2014.73339 -5774.70845 295.28468 DYNA PROP> 21.45545 -3740.90678 2074.42457 19.06827 1841.04834 DYNA INTERN> 666.98592 965.89064 0.00000 374.00695 303.63684 DYNA EXTERN> -1802.34252 -3711.77695 0.00000 -2571.10934 0.00000 DYNA PRESS> 0.00000 -1227.36556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932300 UPDECI: Nonbond update at step 932320 UPDECI: Nonbond update at step 932340 UPDECI: Nonbond update at step 932360 UPDECI: Nonbond update at step 932380 DYNA> 932400 1864.80000 -3762.41551 2059.38460 -5821.80011 301.82888 DYNA PROP> 21.00033 -3740.20822 2115.78432 22.20728 2721.38885 DYNA INTERN> 683.42606 933.49532 0.00000 374.42995 287.62859 DYNA EXTERN> -1834.57104 -3690.77211 0.00000 -2575.43688 0.00000 DYNA PRESS> 0.00000 -1814.25924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 932400 1864.80000 -3762.41551 2059.38460 -5821.80011 301.82888 DYNA PROP> 21.00033 -3747.13246 2115.78432 15.28304 2721.38885 DYNA INTERN> 683.42606 933.49532 0.00000 374.42995 287.62859 DYNA EXTERN> -1834.57104 -3690.77211 0.00000 -2575.43688 0.00000 DYNA PRESS> 0.00000 -1814.25924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932400 UPDECI: Nonbond update at step 932420 UPDECI: Nonbond update at step 932440 UPDECI: Nonbond update at step 932460 UPDECI: Nonbond update at step 932480 DYNA> 932500 1865.00000 -3760.43977 2028.56986 -5789.00963 297.31259 DYNA PROP> 21.19258 -3740.14132 2086.85470 20.29845 1302.53167 DYNA INTERN> 666.50712 933.19988 0.00000 379.93967 300.35410 DYNA EXTERN> -1818.79087 -3674.49681 0.00000 -2575.72271 0.00000 DYNA PRESS> 0.00000 -868.35445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932500 UPDECI: Nonbond update at step 932520 UPDECI: Nonbond update at step 932540 UPDECI: Nonbond update at step 932560 UPDECI: Nonbond update at step 932580 DYNA> 932600 1865.20000 -3761.91542 2044.41151 -5806.32693 299.63439 DYNA PROP> 21.09141 -3739.90755 2101.77780 22.00787 2135.73383 DYNA INTERN> 656.10852 952.53683 0.00000 357.59757 310.57802 DYNA EXTERN> -1832.98164 -3671.63469 0.00000 -2578.53155 0.00000 DYNA PRESS> 0.00000 -1423.82256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 932600 1865.20000 -3761.91542 2044.41151 -5806.32693 299.63439 DYNA PROP> 21.09141 -3748.01697 2101.77780 13.89846 2135.73383 DYNA INTERN> 656.10852 952.53683 0.00000 357.59757 310.57802 DYNA EXTERN> -1832.98164 -3671.63469 0.00000 -2578.53155 0.00000 DYNA PRESS> 0.00000 -1423.82256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932600 UPDECI: Nonbond update at step 932620 UPDECI: Nonbond update at step 932640 UPDECI: Nonbond update at step 932660 UPDECI: Nonbond update at step 932680 DYNA> 932700 1865.40000 -3758.55662 2047.21081 -5805.76743 300.04466 DYNA PROP> 21.35626 -3738.63141 2106.24510 19.92522 1764.25991 DYNA INTERN> 665.91693 957.00110 0.00000 358.06368 323.66034 DYNA EXTERN> -1828.69157 -3733.22796 0.00000 -2548.48994 0.00000 DYNA PRESS> 0.00000 -1176.17327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932700 UPDECI: Nonbond update at step 932720 UPDECI: Nonbond update at step 932740 UPDECI: Nonbond update at step 932760 UPDECI: Nonbond update at step 932780 DYNA> 932800 1865.60000 -3757.45097 2053.92530 -5811.37627 301.02875 DYNA PROP> 21.53778 -3738.30475 2113.57474 19.14623 2820.20134 DYNA INTERN> 688.93450 969.09394 0.00000 357.31626 290.45047 DYNA EXTERN> -1846.72005 -3725.67736 0.00000 -2544.77404 0.00000 DYNA PRESS> 0.00000 -1880.13423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 932800 1865.60000 -3757.45097 2053.92530 -5811.37627 301.02875 DYNA PROP> 21.53778 -3726.38994 2113.57474 31.06103 2820.20134 DYNA INTERN> 688.93450 969.09394 0.00000 357.31626 290.45047 DYNA EXTERN> -1846.72005 -3725.67736 0.00000 -2544.77404 0.00000 DYNA PRESS> 0.00000 -1880.13423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932800 UPDECI: Nonbond update at step 932820 UPDECI: Nonbond update at step 932840 UPDECI: Nonbond update at step 932860 UPDECI: Nonbond update at step 932880 DYNA> 932900 1865.80000 -3759.01008 2035.42696 -5794.43703 298.31759 DYNA PROP> 21.26197 -3739.18180 2094.53396 19.82827 2383.89929 DYNA INTERN> 662.30463 934.89922 0.00000 365.05737 319.25430 DYNA EXTERN> -1812.23700 -3716.30620 0.00000 -2547.40936 0.00000 DYNA PRESS> 0.00000 -1589.26619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 932900 UPDECI: Nonbond update at step 932920 UPDECI: Nonbond update at step 932940 UPDECI: Nonbond update at step 932960 UPDECI: Nonbond update at step 932980 DYNA> 933000 1866.00000 -3761.31443 2092.89559 -5854.21003 306.74034 DYNA PROP> 20.80000 -3739.03752 2149.84467 22.27692 1426.87840 DYNA INTERN> 646.82546 930.44557 0.00000 351.99611 303.94505 DYNA EXTERN> -1825.11685 -3721.14884 0.00000 -2541.15652 0.00000 DYNA PRESS> 0.00000 -951.25226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1866.00000 -3759.89822 2041.11033 -5801.00855 299.15056 AVER PROP> 21.33588 -3740.23014 2100.11298 19.66809 2175.21962 AVER INTERN> 671.48709 945.50238 0.00000 363.37163 305.71874 AVER EXTERN> -1814.51233 -3706.02078 0.00000 -2566.55528 0.00000 AVER PRESS> 0.00000 -1450.14642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1866.00000 1.51011 23.88727 24.34996 3.50098 FLUC PROP> 0.20347 1.17083 23.33489 1.07716 703.60939 FLUC INTERN> 17.33595 20.32629 0.00000 10.59489 11.44849 FLUC EXTERN> 17.19768 22.63472 0.00000 16.44978 0.00000 FLUC PRESS> 0.00000 469.07292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.75053884E-03 3.75053884E-03 E AT STEP 0 : -3742.1073 -3742.1073 CORR. COEFFICIENT : 0.92471485 0.92471485 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 933000 1866.00000 -3761.31443 2092.89559 -5854.21003 306.74034 DYNA PROP> 20.80000 -3743.04860 2149.84467 18.26583 1426.87840 DYNA INTERN> 646.82546 930.44557 0.00000 351.99611 303.94505 DYNA EXTERN> -1825.11685 -3721.14884 0.00000 -2541.15652 0.00000 DYNA PRESS> 0.00000 -951.25226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933000 UPDECI: Nonbond update at step 933020 UPDECI: Nonbond update at step 933040 UPDECI: Nonbond update at step 933060 UPDECI: Nonbond update at step 933080 DYNA> 933100 1866.20000 -3758.79511 2031.00213 -5789.79725 297.66907 DYNA PROP> 21.15400 -3739.65176 2089.72154 19.14335 2326.37932 DYNA INTERN> 652.25746 949.32211 0.00000 367.94405 306.25987 DYNA EXTERN> -1838.31843 -3684.68089 0.00000 -2542.58142 0.00000 DYNA PRESS> 0.00000 -1550.91955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933100 UPDECI: Nonbond update at step 933120 UPDECI: Nonbond update at step 933140 UPDECI: Nonbond update at step 933160 UPDECI: Nonbond update at step 933180 DYNA> 933200 1866.40000 -3757.23590 2000.93278 -5758.16867 293.26203 DYNA PROP> 21.67065 -3739.89878 2061.79913 17.33712 605.32400 DYNA INTERN> 657.85650 978.83008 0.00000 351.97684 308.47298 DYNA EXTERN> -1781.32728 -3738.80415 0.00000 -2535.17365 0.00000 DYNA PRESS> 0.00000 -403.54933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 933200 1866.40000 -3757.23590 2000.93278 -5758.16867 293.26203 DYNA PROP> 21.67065 -3732.38195 2061.79913 24.85395 605.32400 DYNA INTERN> 657.85650 978.83008 0.00000 351.97684 308.47298 DYNA EXTERN> -1781.32728 -3738.80415 0.00000 -2535.17365 0.00000 DYNA PRESS> 0.00000 -403.54933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933200 UPDECI: Nonbond update at step 933220 UPDECI: Nonbond update at step 933240 UPDECI: Nonbond update at step 933260 UPDECI: Nonbond update at step 933280 DYNA> 933300 1866.60000 -3759.47527 2040.58406 -5800.05933 299.07343 DYNA PROP> 21.13547 -3739.87523 2099.17124 19.60004 3167.66585 DYNA INTERN> 682.38915 937.25189 0.00000 375.32926 318.46296 DYNA EXTERN> -1858.51605 -3699.23300 0.00000 -2555.74355 0.00000 DYNA PRESS> 0.00000 -2111.77723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933300 UPDECI: Nonbond update at step 933320 UPDECI: Nonbond update at step 933340 UPDECI: Nonbond update at step 933360 UPDECI: Nonbond update at step 933380 DYNA> 933400 1866.80000 -3761.85438 2094.52232 -5856.37670 306.97876 DYNA PROP> 20.88838 -3740.71751 2151.64104 21.13688 2274.04847 DYNA INTERN> 641.04921 945.32489 0.00000 364.75978 311.97342 DYNA EXTERN> -1833.21590 -3717.31312 0.00000 -2568.95497 0.00000 DYNA PRESS> 0.00000 -1516.03232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 933400 1866.80000 -3761.85438 2094.52232 -5856.37670 306.97876 DYNA PROP> 20.88838 -3745.31038 2151.64104 16.54400 2274.04847 DYNA INTERN> 641.04921 945.32489 0.00000 364.75978 311.97342 DYNA EXTERN> -1833.21590 -3717.31312 0.00000 -2568.95497 0.00000 DYNA PRESS> 0.00000 -1516.03232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933400 UPDECI: Nonbond update at step 933420 UPDECI: Nonbond update at step 933440 UPDECI: Nonbond update at step 933460 UPDECI: Nonbond update at step 933480 DYNA> 933500 1867.00000 -3761.53612 2074.32477 -5835.86089 304.01856 DYNA PROP> 20.98368 -3740.07978 2131.58070 21.45634 1192.75022 DYNA INTERN> 658.83821 929.84409 0.00000 353.04219 283.69833 DYNA EXTERN> -1751.10911 -3730.49262 0.00000 -2579.68198 0.00000 DYNA PRESS> 0.00000 -795.16682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933500 UPDECI: Nonbond update at step 933520 UPDECI: Nonbond update at step 933540 UPDECI: Nonbond update at step 933560 UPDECI: Nonbond update at step 933580 DYNA> 933600 1867.20000 -3760.13470 2056.04664 -5816.18133 301.33966 DYNA PROP> 21.32507 -3740.27389 2115.14317 19.86081 2049.67438 DYNA INTERN> 662.81681 953.42832 0.00000 368.07664 306.23388 DYNA EXTERN> -1819.29259 -3695.36040 0.00000 -2592.08400 0.00000 DYNA PRESS> 0.00000 -1366.44959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 933600 1867.20000 -3760.13470 2056.04664 -5816.18133 301.33966 DYNA PROP> 21.32507 -3736.38783 2115.14317 23.74687 2049.67438 DYNA INTERN> 662.81681 953.42832 0.00000 368.07664 306.23388 DYNA EXTERN> -1819.29259 -3695.36040 0.00000 -2592.08400 0.00000 DYNA PRESS> 0.00000 -1366.44959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933600 UPDECI: Nonbond update at step 933620 UPDECI: Nonbond update at step 933640 UPDECI: Nonbond update at step 933660 UPDECI: Nonbond update at step 933680 DYNA> 933700 1867.40000 -3760.17728 2062.77364 -5822.95093 302.32559 DYNA PROP> 21.27139 -3739.34582 2121.39983 20.83146 2421.77310 DYNA INTERN> 651.73277 954.24149 0.00000 340.39166 307.28910 DYNA EXTERN> -1804.45483 -3690.24978 0.00000 -2581.90134 0.00000 DYNA PRESS> 0.00000 -1614.51540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933700 UPDECI: Nonbond update at step 933720 UPDECI: Nonbond update at step 933740 UPDECI: Nonbond update at step 933760 UPDECI: Nonbond update at step 933780 DYNA> 933800 1867.60000 -3758.63059 2042.78500 -5801.41559 299.39600 DYNA PROP> 21.31880 -3738.80616 2101.66700 19.82443 2597.68530 DYNA INTERN> 670.78597 983.32268 0.00000 332.80501 308.70408 DYNA EXTERN> -1824.95092 -3704.24090 0.00000 -2567.84152 0.00000 DYNA PRESS> 0.00000 -1731.79020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 933800 1867.60000 -3758.63059 2042.78500 -5801.41559 299.39600 DYNA PROP> 21.31880 -3748.44214 2101.66700 10.18845 2597.68530 DYNA INTERN> 670.78597 983.32268 0.00000 332.80501 308.70408 DYNA EXTERN> -1824.95092 -3704.24090 0.00000 -2567.84152 0.00000 DYNA PRESS> 0.00000 -1731.79020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933800 UPDECI: Nonbond update at step 933820 UPDECI: Nonbond update at step 933840 UPDECI: Nonbond update at step 933860 UPDECI: Nonbond update at step 933880 DYNA> 933900 1867.80000 -3760.62621 2073.31109 -5833.93731 303.86999 DYNA PROP> 20.98795 -3738.66088 2130.30725 21.96533 1703.69769 DYNA INTERN> 634.18817 932.83850 0.00000 360.61187 301.02700 DYNA EXTERN> -1777.21578 -3721.87266 0.00000 -2563.51440 0.00000 DYNA PRESS> 0.00000 -1135.79846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 933900 UPDECI: Nonbond update at step 933920 UPDECI: Nonbond update at step 933940 UPDECI: Nonbond update at step 933960 UPDECI: Nonbond update at step 933980 DYNA> 934000 1868.00000 -3759.77925 2038.13265 -5797.91189 298.71414 DYNA PROP> 21.41606 -3738.97857 2096.42180 20.80067 1343.42114 DYNA INTERN> 674.92570 933.97247 0.00000 346.47246 311.51286 DYNA EXTERN> -1811.43191 -3686.35014 0.00000 -2567.01334 0.00000 DYNA PRESS> 0.00000 -895.61409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1868.00000 -3759.28951 2045.33592 -5804.62544 299.76987 AVER PROP> 21.31562 -3739.63957 2104.28323 19.64995 2121.36799 AVER INTERN> 666.39336 952.53437 0.00000 358.49567 306.98028 AVER EXTERN> -1816.35202 -3706.89974 0.00000 -2565.77736 0.00000 AVER PRESS> 0.00000 -1414.24533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1868.00000 1.27243 25.05363 25.87200 3.67193 FLUC PROP> 0.24716 0.61336 24.35556 1.24282 821.02505 FLUC INTERN> 18.74473 21.42844 0.00000 10.81790 12.96588 FLUC EXTERN> 25.61252 20.10198 0.00000 16.65170 0.00000 FLUC PRESS> 0.00000 547.35003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.13953410E-04 7.13953410E-04 E AT STEP 0 : -3739.9969 -3739.9969 CORR. COEFFICIENT : 0.33602085 0.33602085 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 934000 1868.00000 -3759.77925 2038.13265 -5797.91189 298.71414 DYNA PROP> 21.41606 -3735.65539 2096.42180 24.12385 1343.42114 DYNA INTERN> 674.92570 933.97247 0.00000 346.47246 311.51286 DYNA EXTERN> -1811.43191 -3686.35014 0.00000 -2567.01334 0.00000 DYNA PRESS> 0.00000 -895.61409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934000 UPDECI: Nonbond update at step 934020 UPDECI: Nonbond update at step 934040 UPDECI: Nonbond update at step 934060 UPDECI: Nonbond update at step 934080 DYNA> 934100 1868.20000 -3757.55299 2030.50407 -5788.05706 297.59608 DYNA PROP> 21.69526 -3739.01390 2091.22808 18.53910 1192.76735 DYNA INTERN> 681.32871 951.26221 0.00000 357.23112 294.66416 DYNA EXTERN> -1781.37395 -3729.88671 0.00000 -2561.28261 0.00000 DYNA PRESS> 0.00000 -795.17823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934100 UPDECI: Nonbond update at step 934120 UPDECI: Nonbond update at step 934140 UPDECI: Nonbond update at step 934160 UPDECI: Nonbond update at step 934180 DYNA> 934200 1868.40000 -3758.05331 2068.75726 -5826.81056 303.20257 DYNA PROP> 21.68726 -3737.96940 2128.29752 20.08391 2034.59248 DYNA INTERN> 703.89190 904.67598 0.00000 354.82454 282.66679 DYNA EXTERN> -1835.59164 -3692.56132 0.00000 -2544.71683 0.00000 DYNA PRESS> 0.00000 -1356.39498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 934200 1868.40000 -3758.05331 2068.75726 -5826.81056 303.20257 DYNA PROP> 21.68726 -3733.21884 2128.29752 24.83447 2034.59248 DYNA INTERN> 703.89190 904.67598 0.00000 354.82454 282.66679 DYNA EXTERN> -1835.59164 -3692.56132 0.00000 -2544.71683 0.00000 DYNA PRESS> 0.00000 -1356.39498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934200 UPDECI: Nonbond update at step 934220 UPDECI: Nonbond update at step 934240 UPDECI: Nonbond update at step 934260 UPDECI: Nonbond update at step 934280 DYNA> 934300 1868.60000 -3758.20525 2035.38253 -5793.58777 298.31108 DYNA PROP> 21.57431 -3737.54307 2094.57173 20.66218 1851.13816 DYNA INTERN> 674.77927 914.25825 0.00000 373.67806 305.69827 DYNA EXTERN> -1830.08685 -3677.49161 0.00000 -2554.42317 0.00000 DYNA PRESS> 0.00000 -1234.09211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934300 UPDECI: Nonbond update at step 934320 UPDECI: Nonbond update at step 934340 UPDECI: Nonbond update at step 934360 UPDECI: Nonbond update at step 934380 DYNA> 934400 1868.80000 -3759.15624 2051.27415 -5810.43039 300.64020 DYNA PROP> 21.28144 -3737.48304 2109.51452 21.67320 3220.72288 DYNA INTERN> 677.56199 950.02364 0.00000 384.11545 294.78819 DYNA EXTERN> -1852.22976 -3713.64307 0.00000 -2551.04682 0.00000 DYNA PRESS> 0.00000 -2147.14858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 934400 1868.80000 -3759.15624 2051.27415 -5810.43039 300.64020 DYNA PROP> 21.28144 -3737.66481 2109.51452 21.49143 3220.72288 DYNA INTERN> 677.56199 950.02364 0.00000 384.11545 294.78819 DYNA EXTERN> -1852.22976 -3713.64307 0.00000 -2551.04682 0.00000 DYNA PRESS> 0.00000 -2147.14858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934400 UPDECI: Nonbond update at step 934420 UPDECI: Nonbond update at step 934440 UPDECI: Nonbond update at step 934460 UPDECI: Nonbond update at step 934480 DYNA> 934500 1869.00000 -3758.34462 2051.14420 -5809.48882 300.62115 DYNA PROP> 21.49641 -3736.91050 2109.85863 21.43412 1292.22658 DYNA INTERN> 675.62227 943.85064 0.00000 372.16861 304.10497 DYNA EXTERN> -1828.36231 -3744.12244 0.00000 -2532.75054 0.00000 DYNA PRESS> 0.00000 -861.48438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934500 UPDECI: Nonbond update at step 934520 UPDECI: Nonbond update at step 934540 UPDECI: Nonbond update at step 934560 UPDECI: Nonbond update at step 934580 DYNA> 934600 1869.20000 -3756.77247 2088.81714 -5845.58961 306.14259 DYNA PROP> 21.45775 -3736.71370 2147.87225 20.05878 1370.52387 DYNA INTERN> 650.01649 918.40436 0.00000 390.67577 299.13673 DYNA EXTERN> -1831.03282 -3727.81041 0.00000 -2544.97974 0.00000 DYNA PRESS> 0.00000 -913.68258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 934600 1869.20000 -3756.77247 2088.81714 -5845.58961 306.14259 DYNA PROP> 21.45775 -3741.23668 2147.87225 15.53579 1370.52387 DYNA INTERN> 650.01649 918.40436 0.00000 390.67577 299.13673 DYNA EXTERN> -1831.03282 -3727.81041 0.00000 -2544.97974 0.00000 DYNA PRESS> 0.00000 -913.68258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934600 UPDECI: Nonbond update at step 934620 UPDECI: Nonbond update at step 934640 UPDECI: Nonbond update at step 934660 UPDECI: Nonbond update at step 934680 DYNA> 934700 1869.40000 -3758.19438 2087.96248 -5846.15686 306.01733 DYNA PROP> 21.20814 -3736.45303 2146.46270 21.74136 2398.99985 DYNA INTERN> 671.33087 960.98214 0.00000 362.03533 280.34094 DYNA EXTERN> -1838.01123 -3739.31804 0.00000 -2543.51687 0.00000 DYNA PRESS> 0.00000 -1599.33323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934700 UPDECI: Nonbond update at step 934720 UPDECI: Nonbond update at step 934740 UPDECI: Nonbond update at step 934760 UPDECI: Nonbond update at step 934780 DYNA> 934800 1869.60000 -3755.45814 2007.37523 -5762.83337 294.20625 DYNA PROP> 21.69308 -3736.54045 2067.59142 18.91769 39.79907 DYNA INTERN> 685.99475 962.69130 0.00000 414.40654 308.30433 DYNA EXTERN> -1826.92514 -3766.75457 0.00000 -2540.55057 0.00000 DYNA PRESS> 0.00000 -26.53272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 934800 1869.60000 -3755.45814 2007.37523 -5762.83337 294.20625 DYNA PROP> 21.69308 -3740.58587 2067.59142 14.87227 39.79907 DYNA INTERN> 685.99475 962.69130 0.00000 414.40654 308.30433 DYNA EXTERN> -1826.92514 -3766.75457 0.00000 -2540.55057 0.00000 DYNA PRESS> 0.00000 -26.53272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934800 UPDECI: Nonbond update at step 934820 UPDECI: Nonbond update at step 934840 UPDECI: Nonbond update at step 934860 UPDECI: Nonbond update at step 934880 DYNA> 934900 1869.80000 -3756.82379 2077.96360 -5834.78739 304.55187 DYNA PROP> 21.20422 -3735.85869 2136.21019 20.96510 2123.64440 DYNA INTERN> 636.98170 973.47736 0.00000 366.85844 301.80079 DYNA EXTERN> -1841.59269 -3728.69843 0.00000 -2543.61456 0.00000 DYNA PRESS> 0.00000 -1415.76294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 934900 UPDECI: Nonbond update at step 934920 UPDECI: Nonbond update at step 934940 UPDECI: Nonbond update at step 934960 UPDECI: Nonbond update at step 934980 DYNA> 935000 1870.00000 -3757.67377 2045.48677 -5803.16054 299.79198 DYNA PROP> 21.07418 -3735.98849 2103.25326 21.68528 1888.70300 DYNA INTERN> 641.40309 949.71216 0.00000 371.99135 305.91018 DYNA EXTERN> -1817.74511 -3706.00189 0.00000 -2548.43031 0.00000 DYNA PRESS> 0.00000 -1259.13534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1870.00000 -3757.07788 2046.20488 -5803.28276 299.89723 AVER PROP> 21.52698 -3737.21286 2105.80320 19.86502 2049.63328 AVER INTERN> 677.08292 947.29785 0.00000 375.52121 297.36632 AVER EXTERN> -1830.89311 -3721.48618 0.00000 -2548.17176 0.00000 AVER PRESS> 0.00000 -1366.42219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1870.00000 1.49225 24.22371 24.92333 3.55029 FLUC PROP> 0.23438 0.98824 23.54520 1.24196 701.61131 FLUC INTERN> 17.30042 21.49208 0.00000 17.03161 11.90924 FLUC EXTERN> 19.77175 23.64020 0.00000 9.04643 0.00000 FLUC PRESS> 0.00000 467.74087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.26973048E-03 3.26973048E-03 E AT STEP 0 : -3738.8494 -3738.8494 CORR. COEFFICIENT : 0.95512170 0.95512170 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 935000 1870.00000 -3757.67377 2045.48677 -5803.16054 299.79198 DYNA PROP> 21.07418 -3735.40116 2103.25326 22.27261 1888.70300 DYNA INTERN> 641.40309 949.71216 0.00000 371.99135 305.91018 DYNA EXTERN> -1817.74511 -3706.00189 0.00000 -2548.43031 0.00000 DYNA PRESS> 0.00000 -1259.13534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935000 UPDECI: Nonbond update at step 935020 UPDECI: Nonbond update at step 935040 UPDECI: Nonbond update at step 935060 UPDECI: Nonbond update at step 935080 DYNA> 935100 1870.20000 -3757.48318 2080.02601 -5837.50919 304.85414 DYNA PROP> 21.20921 -3736.59477 2138.43176 20.88841 1929.31717 DYNA INTERN> 644.71487 975.34863 0.00000 374.06437 296.12074 DYNA EXTERN> -1824.74734 -3745.32202 0.00000 -2557.68844 0.00000 DYNA PRESS> 0.00000 -1286.21145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935100 UPDECI: Nonbond update at step 935120 UPDECI: Nonbond update at step 935140 UPDECI: Nonbond update at step 935160 UPDECI: Nonbond update at step 935180 DYNA> 935200 1870.40000 -3755.79306 2038.04459 -5793.83765 298.70123 DYNA PROP> 21.57186 -3736.71063 2097.60924 19.08243 1739.80509 DYNA INTERN> 669.05143 972.10969 0.00000 396.94740 290.42286 DYNA EXTERN> -1786.36817 -3784.46133 0.00000 -2551.53952 0.00000 DYNA PRESS> 0.00000 -1159.87006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 935200 1870.40000 -3755.79306 2038.04459 -5793.83765 298.70123 DYNA PROP> 21.57186 -3740.56972 2097.60924 15.22335 1739.80509 DYNA INTERN> 669.05143 972.10969 0.00000 396.94740 290.42286 DYNA EXTERN> -1786.36817 -3784.46133 0.00000 -2551.53952 0.00000 DYNA PRESS> 0.00000 -1159.87006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935200 UPDECI: Nonbond update at step 935220 UPDECI: Nonbond update at step 935240 UPDECI: Nonbond update at step 935260 UPDECI: Nonbond update at step 935280 DYNA> 935300 1870.60000 -3756.14715 2021.32419 -5777.47134 296.25065 DYNA PROP> 21.65728 -3736.94170 2080.79516 19.20545 2145.50620 DYNA INTERN> 678.42427 949.87515 0.00000 384.38281 318.36175 DYNA EXTERN> -1836.05512 -3730.62732 0.00000 -2541.83289 0.00000 DYNA PRESS> 0.00000 -1430.33747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935300 UPDECI: Nonbond update at step 935320 UPDECI: Nonbond update at step 935340 UPDECI: Nonbond update at step 935360 UPDECI: Nonbond update at step 935380 DYNA> 935400 1870.80000 -3755.63187 2011.49573 -5767.12759 294.81016 DYNA PROP> 21.49214 -3736.29255 2071.18161 19.33931 2510.46337 DYNA INTERN> 653.58707 961.84115 0.00000 389.73535 313.83617 DYNA EXTERN> -1824.04473 -3718.94746 0.00000 -2543.13513 0.00000 DYNA PRESS> 0.00000 -1673.64225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 935400 1870.80000 -3755.63187 2011.49573 -5767.12759 294.81016 DYNA PROP> 21.49214 -3731.57293 2071.18161 24.05894 2510.46337 DYNA INTERN> 653.58707 961.84115 0.00000 389.73535 313.83617 DYNA EXTERN> -1824.04473 -3718.94746 0.00000 -2543.13513 0.00000 DYNA PRESS> 0.00000 -1673.64225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935400 UPDECI: Nonbond update at step 935420 UPDECI: Nonbond update at step 935440 UPDECI: Nonbond update at step 935460 UPDECI: Nonbond update at step 935480 DYNA> 935500 1871.00000 -3756.98354 2037.72419 -5794.70773 298.65428 DYNA PROP> 21.24693 -3736.37295 2096.05176 20.61059 3357.55265 DYNA INTERN> 659.93467 956.04626 0.00000 365.59057 281.19379 DYNA EXTERN> -1796.84433 -3701.39062 0.00000 -2559.23808 0.00000 DYNA PRESS> 0.00000 -2238.36843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935500 UPDECI: Nonbond update at step 935520 UPDECI: Nonbond update at step 935540 UPDECI: Nonbond update at step 935560 UPDECI: Nonbond update at step 935580 DYNA> 935600 1871.20000 -3756.63851 2044.79783 -5801.43634 299.69101 DYNA PROP> 21.38505 -3736.90330 2103.12012 19.73521 2408.46679 DYNA INTERN> 702.94374 940.29251 0.00000 382.32309 279.68876 DYNA EXTERN> -1854.52380 -3674.40016 0.00000 -2577.76049 0.00000 DYNA PRESS> 0.00000 -1605.64453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 935600 1871.20000 -3756.63851 2044.79783 -5801.43634 299.69101 DYNA PROP> 21.38505 -3738.31141 2103.12012 18.32711 2408.46679 DYNA INTERN> 702.94374 940.29251 0.00000 382.32309 279.68876 DYNA EXTERN> -1854.52380 -3674.40016 0.00000 -2577.76049 0.00000 DYNA PRESS> 0.00000 -1605.64453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935600 UPDECI: Nonbond update at step 935620 UPDECI: Nonbond update at step 935640 UPDECI: Nonbond update at step 935660 UPDECI: Nonbond update at step 935680 DYNA> 935700 1871.40000 -3757.11556 2049.04398 -5806.15955 300.31334 DYNA PROP> 21.22790 -3737.14617 2107.41811 19.96939 1800.07422 DYNA INTERN> 663.36972 977.14631 0.00000 359.83421 285.87374 DYNA EXTERN> -1822.82330 -3693.59572 0.00000 -2575.96450 0.00000 DYNA PRESS> 0.00000 -1200.04948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935700 UPDECI: Nonbond update at step 935720 UPDECI: Nonbond update at step 935740 UPDECI: Nonbond update at step 935760 UPDECI: Nonbond update at step 935780 DYNA> 935800 1871.60000 -3754.72552 2043.33358 -5798.05910 299.47640 DYNA PROP> 21.66792 -3736.56829 2103.37711 18.15723 1157.26831 DYNA INTERN> 664.10841 948.35949 0.00000 367.42139 298.65159 DYNA EXTERN> -1821.11559 -3703.82192 0.00000 -2551.66247 0.00000 DYNA PRESS> 0.00000 -771.51220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 935800 1871.60000 -3754.72552 2043.33358 -5798.05910 299.47640 DYNA PROP> 21.66792 -3733.89356 2103.37711 20.83196 1157.26831 DYNA INTERN> 664.10841 948.35949 0.00000 367.42139 298.65159 DYNA EXTERN> -1821.11559 -3703.82192 0.00000 -2551.66247 0.00000 DYNA PRESS> 0.00000 -771.51220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935800 UPDECI: Nonbond update at step 935820 UPDECI: Nonbond update at step 935840 UPDECI: Nonbond update at step 935860 UPDECI: Nonbond update at step 935880 DYNA> 935900 1871.80000 -3757.02083 2051.05930 -5808.08014 300.60871 DYNA PROP> 21.13729 -3736.98194 2109.08844 20.03889 1458.09370 DYNA INTERN> 671.12551 965.34896 0.00000 360.04727 276.61247 DYNA EXTERN> -1817.50240 -3700.53914 0.00000 -2563.17281 0.00000 DYNA PRESS> 0.00000 -972.06246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 935900 UPDECI: Nonbond update at step 935920 UPDECI: Nonbond update at step 935940 UPDECI: Nonbond update at step 935960 UPDECI: Nonbond update at step 935980 DYNA> 936000 1872.00000 -3756.86182 2046.66771 -5803.52952 299.96506 DYNA PROP> 21.26312 -3737.48906 2104.88686 19.37275 2729.50426 DYNA INTERN> 663.04909 943.40229 0.00000 374.82943 321.96105 DYNA EXTERN> -1824.06446 -3714.61078 0.00000 -2568.09614 0.00000 DYNA PRESS> 0.00000 -1819.66951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1872.00000 -3756.29113 2041.83273 -5798.12386 299.25643 AVER PROP> 21.38401 -3736.64192 2100.77987 19.64921 2056.97815 AVER INTERN> 672.56033 953.33874 0.00000 366.76239 296.55200 AVER EXTERN> -1822.30786 -3707.11695 0.00000 -2557.91250 0.00000 AVER PRESS> 0.00000 -1371.31876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1872.00000 1.07409 25.05600 25.72613 3.67227 FLUC PROP> 0.21120 0.37684 24.45358 1.11462 807.96297 FLUC INTERN> 17.08763 20.59227 0.00000 13.23691 13.19553 FLUC EXTERN> 18.94325 23.42952 0.00000 10.89934 0.00000 FLUC PRESS> 0.00000 538.64198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.48159535E-04 -4.48159535E-04 E AT STEP 0 : -3736.4176 -3736.4176 CORR. COEFFICIENT : -0.34331032 -0.34331032 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 936000 1872.00000 -3756.86182 2046.66771 -5803.52952 299.96506 DYNA PROP> 21.26312 -3732.69362 2104.88686 24.16820 2729.50426 DYNA INTERN> 663.04909 943.40229 0.00000 374.82943 321.96105 DYNA EXTERN> -1824.06446 -3714.61078 0.00000 -2568.09614 0.00000 DYNA PRESS> 0.00000 -1819.66951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936000 UPDECI: Nonbond update at step 936020 UPDECI: Nonbond update at step 936040 UPDECI: Nonbond update at step 936060 UPDECI: Nonbond update at step 936080 DYNA> 936100 1872.20000 -3757.58455 2052.09926 -5809.68381 300.76112 DYNA PROP> 21.10973 -3737.54354 2109.62527 20.04101 1196.40140 DYNA INTERN> 645.02322 925.77664 0.00000 372.55369 311.14609 DYNA EXTERN> -1786.16473 -3706.74896 0.00000 -2571.26975 0.00000 DYNA PRESS> 0.00000 -797.60093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936100 UPDECI: Nonbond update at step 936120 UPDECI: Nonbond update at step 936140 UPDECI: Nonbond update at step 936160 UPDECI: Nonbond update at step 936180 DYNA> 936200 1872.40000 -3756.03552 2045.47438 -5801.50991 299.79017 DYNA PROP> 21.36032 -3737.32928 2104.03871 18.70625 2614.47636 DYNA INTERN> 676.73008 944.34468 0.00000 380.91990 297.85160 DYNA EXTERN> -1837.90349 -3676.33229 0.00000 -2587.12038 0.00000 DYNA PRESS> 0.00000 -1742.98424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 936200 1872.40000 -3756.03552 2045.47438 -5801.50991 299.79017 DYNA PROP> 21.36032 -3735.85772 2104.03871 20.17780 2614.47636 DYNA INTERN> 676.73008 944.34468 0.00000 380.91990 297.85160 DYNA EXTERN> -1837.90349 -3676.33229 0.00000 -2587.12038 0.00000 DYNA PRESS> 0.00000 -1742.98424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936200 UPDECI: Nonbond update at step 936220 UPDECI: Nonbond update at step 936240 UPDECI: Nonbond update at step 936260 UPDECI: Nonbond update at step 936280 DYNA> 936300 1872.60000 -3756.91618 2035.08997 -5792.00615 298.26820 DYNA PROP> 21.20965 -3737.15338 2092.82073 19.76280 1276.61065 DYNA INTERN> 670.48916 926.81892 0.00000 360.16820 320.47199 DYNA EXTERN> -1797.38217 -3696.85402 0.00000 -2575.71822 0.00000 DYNA PRESS> 0.00000 -851.07376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936300 UPDECI: Nonbond update at step 936320 UPDECI: Nonbond update at step 936340 UPDECI: Nonbond update at step 936360 UPDECI: Nonbond update at step 936380 DYNA> 936400 1872.80000 -3755.82245 2050.73502 -5806.55747 300.56118 DYNA PROP> 21.33699 -3736.70458 2109.29894 19.11787 1807.66887 DYNA INTERN> 674.88720 879.01001 0.00000 365.63703 306.60186 DYNA EXTERN> -1777.40566 -3701.05091 0.00000 -2554.23699 0.00000 DYNA PRESS> 0.00000 -1205.11258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 936400 1872.80000 -3755.82245 2050.73502 -5806.55747 300.56118 DYNA PROP> 21.33699 -3736.10357 2109.29894 19.71888 1807.66887 DYNA INTERN> 674.88720 879.01001 0.00000 365.63703 306.60186 DYNA EXTERN> -1777.40566 -3701.05091 0.00000 -2554.23699 0.00000 DYNA PRESS> 0.00000 -1205.11258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936400 UPDECI: Nonbond update at step 936420 UPDECI: Nonbond update at step 936440 UPDECI: Nonbond update at step 936460 UPDECI: Nonbond update at step 936480 DYNA> 936500 1873.00000 -3757.38350 2067.09913 -5824.48263 302.95955 DYNA PROP> 21.11933 -3736.95366 2124.38379 20.42984 1548.14618 DYNA INTERN> 685.50761 919.04399 0.00000 355.70760 283.33677 DYNA EXTERN> -1814.82112 -3690.51738 0.00000 -2562.74010 0.00000 DYNA PRESS> 0.00000 -1032.09745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936500 UPDECI: Nonbond update at step 936520 UPDECI: Nonbond update at step 936540 UPDECI: Nonbond update at step 936560 UPDECI: Nonbond update at step 936580 DYNA> 936600 1873.20000 -3757.20275 2074.18398 -5831.38673 303.99792 DYNA PROP> 21.14842 -3736.60067 2131.51784 20.60208 2446.22590 DYNA INTERN> 672.89003 942.42378 0.00000 341.09114 300.64966 DYNA EXTERN> -1825.98378 -3690.54737 0.00000 -2571.91019 0.00000 DYNA PRESS> 0.00000 -1630.81727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 936600 1873.20000 -3757.20275 2074.18398 -5831.38673 303.99792 DYNA PROP> 21.14842 -3734.56767 2131.51784 22.63508 2446.22590 DYNA INTERN> 672.89003 942.42378 0.00000 341.09114 300.64966 DYNA EXTERN> -1825.98378 -3690.54737 0.00000 -2571.91019 0.00000 DYNA PRESS> 0.00000 -1630.81727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936600 UPDECI: Nonbond update at step 936620 UPDECI: Nonbond update at step 936640 UPDECI: Nonbond update at step 936660 UPDECI: Nonbond update at step 936680 DYNA> 936700 1873.40000 -3756.09215 2055.43581 -5811.52796 301.25014 DYNA PROP> 21.18675 -3736.71510 2113.56486 19.37705 2672.04400 DYNA INTERN> 658.10916 933.77915 0.00000 362.27407 310.81449 DYNA EXTERN> -1814.74090 -3681.43709 0.00000 -2580.32684 0.00000 DYNA PRESS> 0.00000 -1781.36267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936700 UPDECI: Nonbond update at step 936720 UPDECI: Nonbond update at step 936740 UPDECI: Nonbond update at step 936760 UPDECI: Nonbond update at step 936780 DYNA> 936800 1873.60000 -3753.75135 2012.37748 -5766.12883 294.93939 DYNA PROP> 21.70289 -3736.77485 2073.10596 16.97650 1643.27393 DYNA INTERN> 697.98998 969.22262 0.00000 384.43708 290.87243 DYNA EXTERN> -1824.03493 -3715.32339 0.00000 -2569.29262 0.00000 DYNA PRESS> 0.00000 -1095.51596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 936800 1873.60000 -3753.75135 2012.37748 -5766.12883 294.93939 DYNA PROP> 21.70289 -3734.34975 2073.10596 19.40160 1643.27393 DYNA INTERN> 697.98998 969.22262 0.00000 384.43708 290.87243 DYNA EXTERN> -1824.03493 -3715.32339 0.00000 -2569.29262 0.00000 DYNA PRESS> 0.00000 -1095.51596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936800 UPDECI: Nonbond update at step 936820 UPDECI: Nonbond update at step 936840 UPDECI: Nonbond update at step 936860 UPDECI: Nonbond update at step 936880 DYNA> 936900 1873.80000 -3758.53370 2083.22213 -5841.75583 305.32257 DYNA PROP> 20.95636 -3736.60189 2140.17074 21.93181 2605.97064 DYNA INTERN> 656.22923 955.56314 0.00000 358.62241 279.69577 DYNA EXTERN> -1835.19388 -3685.14905 0.00000 -2571.52345 0.00000 DYNA PRESS> 0.00000 -1737.31376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 936900 UPDECI: Nonbond update at step 936920 UPDECI: Nonbond update at step 936940 UPDECI: Nonbond update at step 936960 UPDECI: Nonbond update at step 936980 DYNA> 937000 1874.00000 -3754.86732 1993.16450 -5748.03182 292.12349 DYNA PROP> 21.77018 -3737.06500 2054.47098 17.80232 2532.78506 DYNA INTERN> 702.32205 969.69803 0.00000 332.41588 326.50908 DYNA EXTERN> -1819.22768 -3693.69608 0.00000 -2566.05311 0.00000 DYNA PRESS> 0.00000 -1688.52337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1874.00000 -3756.49416 2041.45121 -5797.94537 299.20052 AVER PROP> 21.23373 -3737.05851 2099.77013 19.43565 2162.52391 AVER INTERN> 665.99407 950.43837 0.00000 361.52335 303.96328 AVER EXTERN> -1811.04962 -3696.83772 0.00000 -2571.97710 0.00000 AVER PRESS> 0.00000 -1441.68261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1874.00000 1.17913 24.01355 24.70640 3.51949 FLUC PROP> 0.23149 0.36240 23.36002 1.23559 720.21409 FLUC INTERN> 18.52933 22.71776 0.00000 14.75067 12.38845 FLUC EXTERN> 16.65291 13.82132 0.00000 7.72932 0.00000 FLUC PRESS> 0.00000 480.14272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.92123836E-04 7.92123836E-04 E AT STEP 0 : -3737.4550 -3737.4550 CORR. COEFFICIENT : 0.63097449 0.63097449 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 937000 1874.00000 -3754.86732 1993.16450 -5748.03182 292.12349 DYNA PROP> 21.77018 -3736.56163 2054.47098 18.30570 2532.78506 DYNA INTERN> 702.32205 969.69803 0.00000 332.41588 326.50908 DYNA EXTERN> -1819.22768 -3693.69608 0.00000 -2566.05311 0.00000 DYNA PRESS> 0.00000 -1688.52337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937000 UPDECI: Nonbond update at step 937020 UPDECI: Nonbond update at step 937040 UPDECI: Nonbond update at step 937060 UPDECI: Nonbond update at step 937080 DYNA> 937100 1874.20000 -3756.43962 2060.63949 -5817.07911 302.01280 DYNA PROP> 21.20079 -3736.09076 2119.36017 20.34886 3351.31082 DYNA INTERN> 641.97063 974.45420 0.00000 377.70699 285.61467 DYNA EXTERN> -1827.07672 -3690.29381 0.00000 -2579.45507 0.00000 DYNA PRESS> 0.00000 -2234.20721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937100 UPDECI: Nonbond update at step 937120 UPDECI: Nonbond update at step 937140 UPDECI: Nonbond update at step 937160 UPDECI: Nonbond update at step 937180 DYNA> 937200 1874.40000 -3755.32922 2041.58587 -5796.91509 299.22025 DYNA PROP> 21.58162 -3735.58143 2101.01323 19.74779 1445.53490 DYNA INTERN> 671.22586 931.22954 0.00000 349.31257 308.75343 DYNA EXTERN> -1793.62106 -3699.00603 0.00000 -2564.80941 0.00000 DYNA PRESS> 0.00000 -963.68993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 937200 1874.40000 -3755.32922 2041.58587 -5796.91509 299.22025 DYNA PROP> 21.58162 -3731.49725 2101.01323 23.83197 1445.53490 DYNA INTERN> 671.22586 931.22954 0.00000 349.31257 308.75343 DYNA EXTERN> -1793.62106 -3699.00603 0.00000 -2564.80941 0.00000 DYNA PRESS> 0.00000 -963.68993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937200 UPDECI: Nonbond update at step 937220 UPDECI: Nonbond update at step 937240 UPDECI: Nonbond update at step 937260 UPDECI: Nonbond update at step 937280 DYNA> 937300 1874.60000 -3756.70341 2036.04135 -5792.74476 298.40763 DYNA PROP> 21.18557 -3736.11566 2094.05527 20.58775 1574.11968 DYNA INTERN> 659.11614 947.89807 0.00000 354.27829 317.23328 DYNA EXTERN> -1799.17671 -3696.53247 0.00000 -2575.56136 0.00000 DYNA PRESS> 0.00000 -1049.41312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937300 UPDECI: Nonbond update at step 937320 UPDECI: Nonbond update at step 937340 UPDECI: Nonbond update at step 937360 UPDECI: Nonbond update at step 937380 DYNA> 937400 1874.80000 -3757.01274 2083.13108 -5840.14383 305.30923 DYNA PROP> 21.13642 -3735.40957 2140.17683 21.60318 1688.00153 DYNA INTERN> 676.06732 933.23491 0.00000 378.19340 276.35821 DYNA EXTERN> -1820.41767 -3733.84223 0.00000 -2549.73775 0.00000 DYNA PRESS> 0.00000 -1125.33435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 937400 1874.80000 -3757.01274 2083.13108 -5840.14383 305.30923 DYNA PROP> 21.13642 -3744.55551 2140.17683 12.45724 1688.00153 DYNA INTERN> 676.06732 933.23491 0.00000 378.19340 276.35821 DYNA EXTERN> -1820.41767 -3733.84223 0.00000 -2549.73775 0.00000 DYNA PRESS> 0.00000 -1125.33435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937400 UPDECI: Nonbond update at step 937420 UPDECI: Nonbond update at step 937440 UPDECI: Nonbond update at step 937460 UPDECI: Nonbond update at step 937480 DYNA> 937500 1875.00000 -3755.61365 2043.28353 -5798.89718 299.46907 DYNA PROP> 21.46103 -3736.28775 2102.31311 19.32590 1085.64986 DYNA INTERN> 660.81581 932.95880 0.00000 393.62586 303.61769 DYNA EXTERN> -1817.58727 -3710.63501 0.00000 -2561.69306 0.00000 DYNA PRESS> 0.00000 -723.76657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937500 UPDECI: Nonbond update at step 937520 UPDECI: Nonbond update at step 937540 UPDECI: Nonbond update at step 937560 UPDECI: Nonbond update at step 937580 DYNA> 937600 1875.20000 -3757.31508 2070.56108 -5827.87616 303.46694 DYNA PROP> 21.14378 -3736.44493 2128.06077 20.87015 1675.92129 DYNA INTERN> 660.84997 930.33796 0.00000 372.57814 290.46587 DYNA EXTERN> -1805.91623 -3722.06836 0.00000 -2554.12351 0.00000 DYNA PRESS> 0.00000 -1117.28086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 937600 1875.20000 -3757.31508 2070.56108 -5827.87616 303.46694 DYNA PROP> 21.14378 -3735.64531 2128.06077 21.66977 1675.92129 DYNA INTERN> 660.84997 930.33796 0.00000 372.57814 290.46587 DYNA EXTERN> -1805.91623 -3722.06836 0.00000 -2554.12351 0.00000 DYNA PRESS> 0.00000 -1117.28086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937600 UPDECI: Nonbond update at step 937620 UPDECI: Nonbond update at step 937640 UPDECI: Nonbond update at step 937660 UPDECI: Nonbond update at step 937680 DYNA> 937700 1875.40000 -3758.12097 2075.78938 -5833.91034 304.23321 DYNA PROP> 21.01500 -3736.93762 2132.13293 21.18335 2502.76944 DYNA INTERN> 660.97836 925.56415 0.00000 396.31616 263.39458 DYNA EXTERN> -1791.25312 -3725.63344 0.00000 -2563.27705 0.00000 DYNA PRESS> 0.00000 -1668.51296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937700 UPDECI: Nonbond update at step 937720 UPDECI: Nonbond update at step 937740 UPDECI: Nonbond update at step 937760 UPDECI: Nonbond update at step 937780 DYNA> 937800 1875.60000 -3755.79098 2019.80024 -5775.59122 296.02729 DYNA PROP> 21.10052 -3736.74079 2078.10914 19.05019 2022.10753 DYNA INTERN> 653.39555 963.91564 0.00000 395.65370 303.69697 DYNA EXTERN> -1795.02099 -3729.94024 0.00000 -2567.29184 0.00000 DYNA PRESS> 0.00000 -1348.07169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 937800 1875.60000 -3755.79098 2019.80024 -5775.59122 296.02729 DYNA PROP> 21.10052 -3734.93372 2078.10914 20.85726 2022.10753 DYNA INTERN> 653.39555 963.91564 0.00000 395.65370 303.69697 DYNA EXTERN> -1795.02099 -3729.94024 0.00000 -2567.29184 0.00000 DYNA PRESS> 0.00000 -1348.07169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937800 UPDECI: Nonbond update at step 937820 UPDECI: Nonbond update at step 937840 UPDECI: Nonbond update at step 937860 UPDECI: Nonbond update at step 937880 DYNA> 937900 1875.80000 -3754.17295 2042.74344 -5796.91639 299.38991 DYNA PROP> 21.36684 -3735.80738 2101.27407 18.36557 3549.70131 DYNA INTERN> 698.20516 934.95152 0.00000 361.66814 297.12674 DYNA EXTERN> -1810.34361 -3701.35232 0.00000 -2577.17201 0.00000 DYNA PRESS> 0.00000 -2366.46754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 937900 UPDECI: Nonbond update at step 937920 UPDECI: Nonbond update at step 937940 UPDECI: Nonbond update at step 937960 UPDECI: Nonbond update at step 937980 DYNA> 938000 1876.00000 -3757.12652 2056.56189 -5813.68841 301.41518 DYNA PROP> 20.83557 -3735.81670 2112.83328 21.30982 1885.32066 DYNA INTERN> 648.07654 909.38410 0.00000 385.57087 306.39777 DYNA EXTERN> -1797.29285 -3705.83648 0.00000 -2559.98836 0.00000 DYNA PRESS> 0.00000 -1256.88044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1876.00000 -3755.76023 2045.67653 -5801.43675 299.81979 AVER PROP> 21.30149 -3736.22137 2104.28079 19.53886 2104.17173 AVER INTERN> 669.13157 947.14772 0.00000 371.23077 297.28207 AVER EXTERN> -1811.64584 -3707.91992 0.00000 -2566.66312 0.00000 AVER PRESS> 0.00000 -1402.78115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1876.00000 1.18922 24.29361 24.93064 3.56054 FLUC PROP> 0.23399 0.47780 23.66749 1.20755 632.74337 FLUC INTERN> 17.05474 20.49749 0.00000 14.99919 11.49131 FLUC EXTERN> 16.80406 17.19887 0.00000 7.59029 0.00000 FLUC PRESS> 0.00000 421.82891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.55059998E-04 -2.55059998E-04 E AT STEP 0 : -3736.0937 -3736.0937 CORR. COEFFICIENT : -0.15410224 -0.15410224 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 938000 1876.00000 -3757.12652 2056.56189 -5813.68841 301.41518 DYNA PROP> 20.83557 -3735.48306 2112.83328 21.64346 1885.32066 DYNA INTERN> 648.07654 909.38410 0.00000 385.57087 306.39777 DYNA EXTERN> -1797.29285 -3705.83648 0.00000 -2559.98836 0.00000 DYNA PRESS> 0.00000 -1256.88044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938000 UPDECI: Nonbond update at step 938020 UPDECI: Nonbond update at step 938040 UPDECI: Nonbond update at step 938060 UPDECI: Nonbond update at step 938080 DYNA> 938100 1876.20000 -3753.60902 2015.93716 -5769.54619 295.46111 DYNA PROP> 21.69239 -3735.48310 2075.85386 18.12593 2557.19079 DYNA INTERN> 685.67211 973.33724 0.00000 373.67395 301.67915 DYNA EXTERN> -1815.97343 -3730.91064 0.00000 -2557.02459 0.00000 DYNA PRESS> 0.00000 -1704.79386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938100 UPDECI: Nonbond update at step 938120 UPDECI: Nonbond update at step 938140 UPDECI: Nonbond update at step 938160 UPDECI: Nonbond update at step 938180 DYNA> 938200 1876.40000 -3755.62606 2069.20450 -5824.83056 303.26811 DYNA PROP> 21.31986 -3735.14106 2127.57866 20.48500 1891.86345 DYNA INTERN> 666.28729 918.05826 0.00000 365.70683 301.08243 DYNA EXTERN> -1774.90131 -3752.86916 0.00000 -2548.19489 0.00000 DYNA PRESS> 0.00000 -1261.24230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 938200 1876.40000 -3755.62606 2069.20450 -5824.83056 303.26811 DYNA PROP> 21.31986 -3730.83270 2127.57866 24.79336 1891.86345 DYNA INTERN> 666.28729 918.05826 0.00000 365.70683 301.08243 DYNA EXTERN> -1774.90131 -3752.86916 0.00000 -2548.19489 0.00000 DYNA PRESS> 0.00000 -1261.24230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938200 UPDECI: Nonbond update at step 938220 UPDECI: Nonbond update at step 938240 UPDECI: Nonbond update at step 938260 UPDECI: Nonbond update at step 938280 DYNA> 938300 1876.60000 -3755.34829 2035.87473 -5791.22301 298.38321 DYNA PROP> 21.33176 -3735.30431 2094.04022 20.04398 1631.93067 DYNA INTERN> 665.09301 973.65681 0.00000 366.20113 288.06767 DYNA EXTERN> -1819.66937 -3709.52395 0.00000 -2555.04831 0.00000 DYNA PRESS> 0.00000 -1087.95378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938300 UPDECI: Nonbond update at step 938320 UPDECI: Nonbond update at step 938340 UPDECI: Nonbond update at step 938360 UPDECI: Nonbond update at step 938380 DYNA> 938400 1876.80000 -3754.05518 2024.16671 -5778.22189 296.66726 DYNA PROP> 21.27254 -3734.91511 2082.62142 19.14007 1375.10617 DYNA INTERN> 649.22647 1001.36346 0.00000 365.06183 292.56012 DYNA EXTERN> -1812.52091 -3718.30145 0.00000 -2555.61140 0.00000 DYNA PRESS> 0.00000 -916.73745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 938400 1876.80000 -3754.05518 2024.16671 -5778.22189 296.66726 DYNA PROP> 21.27254 -3737.27973 2082.62142 16.77546 1375.10617 DYNA INTERN> 649.22647 1001.36346 0.00000 365.06183 292.56012 DYNA EXTERN> -1812.52091 -3718.30145 0.00000 -2555.61140 0.00000 DYNA PRESS> 0.00000 -916.73745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938400 UPDECI: Nonbond update at step 938420 UPDECI: Nonbond update at step 938440 UPDECI: Nonbond update at step 938460 UPDECI: Nonbond update at step 938480 DYNA> 938500 1877.00000 -3754.86596 2033.05681 -5787.92276 297.97021 DYNA PROP> 21.32278 -3735.06691 2090.68945 19.79905 3345.75420 DYNA INTERN> 668.24056 972.85663 0.00000 356.82405 309.52045 DYNA EXTERN> -1833.77488 -3688.27776 0.00000 -2573.31182 0.00000 DYNA PRESS> 0.00000 -2230.50280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938500 UPDECI: Nonbond update at step 938520 UPDECI: Nonbond update at step 938540 UPDECI: Nonbond update at step 938560 UPDECI: Nonbond update at step 938580 DYNA> 938600 1877.20000 -3754.04940 2010.96767 -5765.01706 294.73277 DYNA PROP> 21.25425 -3734.96527 2069.39777 19.08412 1426.48049 DYNA INTERN> 651.27420 986.10321 0.00000 364.99786 290.04832 DYNA EXTERN> -1814.00090 -3666.86754 0.00000 -2576.57222 0.00000 DYNA PRESS> 0.00000 -950.98699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 938600 1877.20000 -3754.04940 2010.96767 -5765.01706 294.73277 DYNA PROP> 21.25425 -3740.64679 2069.39777 13.40260 1426.48049 DYNA INTERN> 651.27420 986.10321 0.00000 364.99786 290.04832 DYNA EXTERN> -1814.00090 -3666.86754 0.00000 -2576.57222 0.00000 DYNA PRESS> 0.00000 -950.98699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938600 UPDECI: Nonbond update at step 938620 UPDECI: Nonbond update at step 938640 UPDECI: Nonbond update at step 938660 UPDECI: Nonbond update at step 938680 DYNA> 938700 1877.40000 -3754.90044 2088.65047 -5843.55090 306.11817 DYNA PROP> 21.30272 -3734.38657 2146.13527 20.51387 1740.16462 DYNA INTERN> 667.83096 922.55817 0.00000 347.02177 290.57291 DYNA EXTERN> -1792.96988 -3717.65924 0.00000 -2560.90560 0.00000 DYNA PRESS> 0.00000 -1160.10975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938700 UPDECI: Nonbond update at step 938720 UPDECI: Nonbond update at step 938740 UPDECI: Nonbond update at step 938760 UPDECI: Nonbond update at step 938780 DYNA> 938800 1877.60000 -3753.68864 2087.27045 -5840.95909 305.91591 DYNA PROP> 21.23327 -3734.46284 2145.65964 19.22580 2941.14077 DYNA INTERN> 664.64825 906.62234 0.00000 355.89175 308.15364 DYNA EXTERN> -1841.29526 -3682.96554 0.00000 -2552.01427 0.00000 DYNA PRESS> 0.00000 -1960.76051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 938800 1877.60000 -3753.68864 2087.27045 -5840.95909 305.91591 DYNA PROP> 21.23327 -3729.43606 2145.65964 24.25258 2941.14077 DYNA INTERN> 664.64825 906.62234 0.00000 355.89175 308.15364 DYNA EXTERN> -1841.29526 -3682.96554 0.00000 -2552.01427 0.00000 DYNA PRESS> 0.00000 -1960.76051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938800 UPDECI: Nonbond update at step 938820 UPDECI: Nonbond update at step 938840 UPDECI: Nonbond update at step 938860 UPDECI: Nonbond update at step 938880 DYNA> 938900 1877.80000 -3753.01160 2041.53383 -5794.54543 299.21263 DYNA PROP> 21.54257 -3734.61675 2100.99864 18.39485 1678.34019 DYNA INTERN> 657.65402 914.83259 0.00000 378.20475 321.23751 DYNA EXTERN> -1795.08663 -3721.83618 0.00000 -2549.55149 0.00000 DYNA PRESS> 0.00000 -1118.89346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 938900 UPDECI: Nonbond update at step 938920 UPDECI: Nonbond update at step 938940 UPDECI: Nonbond update at step 938960 UPDECI: Nonbond update at step 938980 DYNA> 939000 1878.00000 -3754.15299 2073.93713 -5828.09012 303.96174 DYNA PROP> 21.63439 -3734.72822 2132.87056 19.42477 1998.42786 DYNA INTERN> 685.51605 938.63626 0.00000 363.68378 298.01977 DYNA EXTERN> -1792.41227 -3780.14284 0.00000 -2541.39087 0.00000 DYNA PRESS> 0.00000 -1332.28524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1878.00000 -3754.50649 2044.86759 -5799.37407 299.70123 AVER PROP> 21.33060 -3734.99523 2103.41209 19.51125 2108.33262 AVER INTERN> 667.18737 947.49810 0.00000 364.95660 299.91039 AVER EXTERN> -1808.78498 -3712.04710 0.00000 -2558.09447 0.00000 AVER PRESS> 0.00000 -1405.55508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1878.00000 1.15828 25.73696 26.36785 3.77208 FLUC PROP> 0.22364 0.45211 25.16988 1.16802 794.06919 FLUC INTERN> 18.24819 20.63680 0.00000 13.39738 11.63974 FLUC EXTERN> 22.01535 28.06558 0.00000 9.77932 0.00000 FLUC PRESS> 0.00000 529.37946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.28642012E-03 1.28642012E-03 E AT STEP 0 : -3735.6391 -3735.6391 CORR. COEFFICIENT : 0.82138879 0.82138879 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 939000 1878.00000 -3754.15299 2073.93713 -5828.09012 303.96174 DYNA PROP> 21.63439 -3736.72640 2132.87056 17.42659 1998.42786 DYNA INTERN> 685.51605 938.63626 0.00000 363.68378 298.01977 DYNA EXTERN> -1792.41227 -3780.14284 0.00000 -2541.39087 0.00000 DYNA PRESS> 0.00000 -1332.28524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939000 UPDECI: Nonbond update at step 939020 UPDECI: Nonbond update at step 939040 UPDECI: Nonbond update at step 939060 UPDECI: Nonbond update at step 939080 DYNA> 939100 1878.20000 -3753.61227 2029.68128 -5783.29355 297.47549 DYNA PROP> 21.52924 -3734.51590 2089.04585 19.09637 2432.12710 DYNA INTERN> 683.44926 936.29552 0.00000 372.58960 324.86500 DYNA EXTERN> -1822.00881 -3728.77216 0.00000 -2549.71196 0.00000 DYNA PRESS> 0.00000 -1621.41807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939100 UPDECI: Nonbond update at step 939120 UPDECI: Nonbond update at step 939140 UPDECI: Nonbond update at step 939160 UPDECI: Nonbond update at step 939180 DYNA> 939200 1878.40000 -3755.44558 2042.60757 -5798.05315 299.37000 DYNA PROP> 21.61735 -3735.70204 2101.51705 19.74354 1827.28712 DYNA INTERN> 677.57908 932.22883 0.00000 373.40359 303.83883 DYNA EXTERN> -1792.10096 -3726.41222 0.00000 -2566.59030 0.00000 DYNA PRESS> 0.00000 -1218.19141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 939200 1878.40000 -3755.44558 2042.60757 -5798.05315 299.37000 DYNA PROP> 21.61735 -3733.57805 2101.51705 21.86753 1827.28712 DYNA INTERN> 677.57908 932.22883 0.00000 373.40359 303.83883 DYNA EXTERN> -1792.10096 -3726.41222 0.00000 -2566.59030 0.00000 DYNA PRESS> 0.00000 -1218.19141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939200 UPDECI: Nonbond update at step 939220 UPDECI: Nonbond update at step 939240 UPDECI: Nonbond update at step 939260 UPDECI: Nonbond update at step 939280 DYNA> 939300 1878.60000 -3754.24435 2039.04357 -5793.28792 298.84765 DYNA PROP> 21.62203 -3734.80831 2099.05004 19.43604 2267.34342 DYNA INTERN> 685.20279 933.31301 0.00000 375.58574 305.79292 DYNA EXTERN> -1827.77438 -3693.78974 0.00000 -2571.61826 0.00000 DYNA PRESS> 0.00000 -1511.56228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939300 UPDECI: Nonbond update at step 939320 UPDECI: Nonbond update at step 939340 UPDECI: Nonbond update at step 939360 UPDECI: Nonbond update at step 939380 DYNA> 939400 1878.80000 -3753.37410 2048.28205 -5801.65615 300.20166 DYNA PROP> 21.63216 -3734.34971 2108.19766 19.02439 2065.98661 DYNA INTERN> 687.57884 929.93888 0.00000 335.00376 297.59347 DYNA EXTERN> -1810.95266 -3686.79891 0.00000 -2554.01952 0.00000 DYNA PRESS> 0.00000 -1377.32440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 939400 1878.80000 -3753.37410 2048.28205 -5801.65615 300.20166 DYNA PROP> 21.63216 -3736.42892 2108.19766 16.94518 2065.98661 DYNA INTERN> 687.57884 929.93888 0.00000 335.00376 297.59347 DYNA EXTERN> -1810.95266 -3686.79891 0.00000 -2554.01952 0.00000 DYNA PRESS> 0.00000 -1377.32440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939400 UPDECI: Nonbond update at step 939420 UPDECI: Nonbond update at step 939440 UPDECI: Nonbond update at step 939460 UPDECI: Nonbond update at step 939480 DYNA> 939500 1879.00000 -3753.26693 2052.42928 -5805.69621 300.80949 DYNA PROP> 21.40104 -3734.44154 2112.56600 18.82539 1790.82923 DYNA INTERN> 676.44166 936.11879 0.00000 344.90470 325.82868 DYNA EXTERN> -1777.39484 -3752.22389 0.00000 -2559.37131 0.00000 DYNA PRESS> 0.00000 -1193.88616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939500 UPDECI: Nonbond update at step 939520 UPDECI: Nonbond update at step 939540 UPDECI: Nonbond update at step 939560 UPDECI: Nonbond update at step 939580 DYNA> 939600 1879.20000 -3754.51740 2045.47415 -5799.99155 299.79013 DYNA PROP> 21.31081 -3734.75749 2104.22971 19.75991 1823.44883 DYNA INTERN> 666.77430 944.70120 0.00000 377.30531 308.48123 DYNA EXTERN> -1800.30408 -3727.38140 0.00000 -2569.56810 0.00000 DYNA PRESS> 0.00000 -1215.63255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 939600 1879.20000 -3754.51740 2045.47415 -5799.99155 299.79013 DYNA PROP> 21.31081 -3734.41532 2104.22971 20.10208 1823.44883 DYNA INTERN> 666.77430 944.70120 0.00000 377.30531 308.48123 DYNA EXTERN> -1800.30408 -3727.38140 0.00000 -2569.56810 0.00000 DYNA PRESS> 0.00000 -1215.63255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939600 UPDECI: Nonbond update at step 939620 UPDECI: Nonbond update at step 939640 UPDECI: Nonbond update at step 939660 UPDECI: Nonbond update at step 939680 DYNA> 939700 1879.40000 -3753.16629 2015.72426 -5768.89055 295.42991 DYNA PROP> 21.65356 -3735.06546 2076.29234 18.10084 1455.22754 DYNA INTERN> 678.91692 950.69309 0.00000 380.69412 310.21263 DYNA EXTERN> -1794.18304 -3720.83117 0.00000 -2574.39310 0.00000 DYNA PRESS> 0.00000 -970.15169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939700 UPDECI: Nonbond update at step 939720 UPDECI: Nonbond update at step 939740 UPDECI: Nonbond update at step 939760 UPDECI: Nonbond update at step 939780 DYNA> 939800 1879.60000 -3755.41185 2043.75192 -5799.16377 299.53772 DYNA PROP> 21.34223 -3734.66572 2102.06103 20.74613 1735.57902 DYNA INTERN> 663.73090 933.83142 0.00000 355.28712 311.88050 DYNA EXTERN> -1782.27232 -3717.53348 0.00000 -2564.08790 0.00000 DYNA PRESS> 0.00000 -1157.05268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 939800 1879.60000 -3755.41185 2043.75192 -5799.16377 299.53772 DYNA PROP> 21.34223 -3731.76542 2102.06103 23.64643 1735.57902 DYNA INTERN> 663.73090 933.83142 0.00000 355.28712 311.88050 DYNA EXTERN> -1782.27232 -3717.53348 0.00000 -2564.08790 0.00000 DYNA PRESS> 0.00000 -1157.05268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939800 UPDECI: Nonbond update at step 939820 UPDECI: Nonbond update at step 939840 UPDECI: Nonbond update at step 939860 UPDECI: Nonbond update at step 939880 DYNA> 939900 1879.80000 -3755.60035 2045.68347 -5801.28382 299.82081 DYNA PROP> 21.50255 -3735.74952 2104.53179 19.85083 2747.90761 DYNA INTERN> 681.01059 923.56481 0.00000 358.83820 326.04576 DYNA EXTERN> -1804.87936 -3702.24653 0.00000 -2583.61730 0.00000 DYNA PRESS> 0.00000 -1831.93841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 939900 UPDECI: Nonbond update at step 939920 UPDECI: Nonbond update at step 939940 UPDECI: Nonbond update at step 939960 UPDECI: Nonbond update at step 939980 DYNA> 940000 1880.00000 -3755.07771 2036.31365 -5791.39136 298.44754 DYNA PROP> 21.44687 -3735.60227 2095.40927 19.47545 1631.71521 DYNA INTERN> 669.09702 938.67483 0.00000 368.32425 308.81924 DYNA EXTERN> -1765.48130 -3736.02222 0.00000 -2574.80319 0.00000 DYNA PRESS> 0.00000 -1087.81014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1880.00000 -3754.56651 2043.42340 -5797.98991 299.48957 AVER PROP> 21.44422 -3734.85298 2102.56618 19.71354 2043.18860 AVER INTERN> 679.25817 944.10263 0.00000 363.12423 307.07360 AVER EXTERN> -1806.21256 -3720.49975 0.00000 -2564.83624 0.00000 AVER PRESS> 0.00000 -1362.12574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1880.00000 1.09070 23.36196 24.02070 3.42399 FLUC PROP> 0.20363 0.50156 22.79657 1.06549 640.14253 FLUC INTERN> 17.13362 19.98870 0.00000 12.11021 12.35912 FLUC EXTERN> 21.03285 18.83199 0.00000 10.94947 0.00000 FLUC PRESS> 0.00000 426.76169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.14575904E-04 -6.14575904E-04 E AT STEP 0 : -3734.5454 -3734.5454 CORR. COEFFICIENT : -0.35371970 -0.35371970 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 940000 1880.00000 -3755.07771 2036.31365 -5791.39136 298.44754 DYNA PROP> 21.44687 -3740.53352 2095.40927 14.54420 1631.71521 DYNA INTERN> 669.09702 938.67483 0.00000 368.32425 308.81924 DYNA EXTERN> -1765.48130 -3736.02222 0.00000 -2574.80319 0.00000 DYNA PRESS> 0.00000 -1087.81014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940000 UPDECI: Nonbond update at step 940020 UPDECI: Nonbond update at step 940040 UPDECI: Nonbond update at step 940060 UPDECI: Nonbond update at step 940080 DYNA> 940100 1880.20000 -3755.48857 2031.17026 -5786.65883 297.69371 DYNA PROP> 21.49583 -3735.43432 2089.83407 20.05425 1852.52361 DYNA INTERN> 682.57289 930.74911 0.00000 376.93741 310.36120 DYNA EXTERN> -1792.25352 -3704.63209 0.00000 -2590.39382 0.00000 DYNA PRESS> 0.00000 -1235.01574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940100 UPDECI: Nonbond update at step 940120 UPDECI: Nonbond update at step 940140 UPDECI: Nonbond update at step 940160 UPDECI: Nonbond update at step 940180 DYNA> 940200 1880.40000 -3756.41861 2068.15284 -5824.57145 303.11398 DYNA PROP> 21.21878 -3735.50068 2125.83766 20.91793 1302.45494 DYNA INTERN> 666.18362 922.94742 0.00000 364.74813 301.73125 DYNA EXTERN> -1806.86055 -3678.14281 0.00000 -2595.17851 0.00000 DYNA PRESS> 0.00000 -868.30329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 940200 1880.40000 -3756.41861 2068.15284 -5824.57145 303.11398 DYNA PROP> 21.21878 -3735.78348 2125.83766 20.63514 1302.45494 DYNA INTERN> 666.18362 922.94742 0.00000 364.74813 301.73125 DYNA EXTERN> -1806.86055 -3678.14281 0.00000 -2595.17851 0.00000 DYNA PRESS> 0.00000 -868.30329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940200 UPDECI: Nonbond update at step 940220 UPDECI: Nonbond update at step 940240 UPDECI: Nonbond update at step 940260 UPDECI: Nonbond update at step 940280 DYNA> 940300 1880.60000 -3754.68840 2065.36500 -5820.05340 302.70539 DYNA PROP> 21.19405 -3734.37902 2123.49485 20.30937 1398.47042 DYNA INTERN> 663.84476 946.03516 0.00000 356.23313 286.88232 DYNA EXTERN> -1810.78200 -3683.16881 0.00000 -2579.09797 0.00000 DYNA PRESS> 0.00000 -932.31362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940300 UPDECI: Nonbond update at step 940320 UPDECI: Nonbond update at step 940340 UPDECI: Nonbond update at step 940360 UPDECI: Nonbond update at step 940380 DYNA> 940400 1880.80000 -3751.30688 2041.75265 -5793.05953 299.24470 DYNA PROP> 21.61418 -3733.03417 2101.67887 18.27271 2097.18568 DYNA INTERN> 667.57074 966.79425 0.00000 356.33544 299.08775 DYNA EXTERN> -1816.52598 -3714.82367 0.00000 -2551.49805 0.00000 DYNA PRESS> 0.00000 -1398.12378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 940400 1880.80000 -3751.30688 2041.75265 -5793.05953 299.24470 DYNA PROP> 21.61418 -3729.00479 2101.67887 22.30209 2097.18568 DYNA INTERN> 667.57074 966.79425 0.00000 356.33544 299.08775 DYNA EXTERN> -1816.52598 -3714.82367 0.00000 -2551.49805 0.00000 DYNA PRESS> 0.00000 -1398.12378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940400 UPDECI: Nonbond update at step 940420 UPDECI: Nonbond update at step 940440 UPDECI: Nonbond update at step 940460 UPDECI: Nonbond update at step 940480 DYNA> 940500 1881.00000 -3753.11178 2089.75555 -5842.86732 306.28013 DYNA PROP> 21.31270 -3733.11182 2148.00958 19.99996 2757.41710 DYNA INTERN> 686.56355 963.05457 0.00000 335.32268 298.78836 DYNA EXTERN> -1839.15369 -3734.42071 0.00000 -2553.02209 0.00000 DYNA PRESS> 0.00000 -1838.27807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940500 UPDECI: Nonbond update at step 940520 UPDECI: Nonbond update at step 940540 UPDECI: Nonbond update at step 940560 UPDECI: Nonbond update at step 940580 DYNA> 940600 1881.20000 -3753.46968 2054.23379 -5807.70346 301.07397 DYNA PROP> 21.10623 -3732.88778 2111.69642 20.58190 1956.30522 DYNA INTERN> 668.52338 952.87156 0.00000 345.56635 301.28145 DYNA EXTERN> -1813.10418 -3716.10579 0.00000 -2546.73622 0.00000 DYNA PRESS> 0.00000 -1304.20348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 940600 1881.20000 -3753.46968 2054.23379 -5807.70346 301.07397 DYNA PROP> 21.10623 -3733.70463 2111.69642 19.76505 1956.30522 DYNA INTERN> 668.52338 952.87156 0.00000 345.56635 301.28145 DYNA EXTERN> -1813.10418 -3716.10579 0.00000 -2546.73622 0.00000 DYNA PRESS> 0.00000 -1304.20348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940600 UPDECI: Nonbond update at step 940620 UPDECI: Nonbond update at step 940640 UPDECI: Nonbond update at step 940660 UPDECI: Nonbond update at step 940680 DYNA> 940700 1881.40000 -3752.12838 2067.76883 -5819.89721 303.05770 DYNA PROP> 21.51463 -3732.67128 2126.22847 19.45710 2664.64008 DYNA INTERN> 680.67981 939.50792 0.00000 359.12211 283.42905 DYNA EXTERN> -1806.77979 -3712.66558 0.00000 -2563.19074 0.00000 DYNA PRESS> 0.00000 -1776.42672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940700 UPDECI: Nonbond update at step 940720 UPDECI: Nonbond update at step 940740 UPDECI: Nonbond update at step 940760 UPDECI: Nonbond update at step 940780 DYNA> 940800 1881.60000 -3750.11607 2029.32385 -5779.43992 297.42310 DYNA PROP> 21.64529 -3732.06441 2088.96057 18.05166 2334.34032 DYNA INTERN> 699.67551 897.29360 0.00000 404.25097 311.11988 DYNA EXTERN> -1838.55225 -3706.05946 0.00000 -2547.16818 0.00000 DYNA PRESS> 0.00000 -1556.22688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 940800 1881.60000 -3750.11607 2029.32385 -5779.43992 297.42310 DYNA PROP> 21.64529 -3734.48084 2088.96057 15.63523 2334.34032 DYNA INTERN> 699.67551 897.29360 0.00000 404.25097 311.11988 DYNA EXTERN> -1838.55225 -3706.05946 0.00000 -2547.16818 0.00000 DYNA PRESS> 0.00000 -1556.22688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940800 UPDECI: Nonbond update at step 940820 UPDECI: Nonbond update at step 940840 UPDECI: Nonbond update at step 940860 UPDECI: Nonbond update at step 940880 DYNA> 940900 1881.80000 -3751.09868 2034.52979 -5785.62847 298.18610 DYNA PROP> 21.33789 -3731.39785 2092.60919 19.70083 1532.26271 DYNA INTERN> 661.20694 927.35498 0.00000 377.77352 325.62258 DYNA EXTERN> -1839.30088 -3702.15396 0.00000 -2536.13165 0.00000 DYNA PRESS> 0.00000 -1021.50847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 940900 UPDECI: Nonbond update at step 940920 UPDECI: Nonbond update at step 940940 UPDECI: Nonbond update at step 940960 UPDECI: Nonbond update at step 940980 DYNA> 941000 1882.00000 -3751.85448 2068.60779 -5820.46227 303.18066 DYNA PROP> 21.18766 -3731.06930 2126.08894 20.78518 1459.13994 DYNA INTERN> 645.65382 961.89986 0.00000 370.50622 287.03466 DYNA EXTERN> -1809.57086 -3737.67422 0.00000 -2538.31174 0.00000 DYNA PRESS> 0.00000 -972.75996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1882.00000 -3752.85984 2045.99894 -5798.85878 299.86705 AVER PROP> 21.37923 -3733.31669 2104.62023 19.54314 2146.92799 AVER INTERN> 679.15518 943.65853 0.00000 367.55708 300.97128 AVER EXTERN> -1817.37294 -3710.71169 0.00000 -2562.11621 0.00000 AVER PRESS> 0.00000 -1431.28532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1882.00000 1.89055 24.94343 25.50114 3.65578 FLUC PROP> 0.23766 1.47042 24.20979 1.18651 695.71536 FLUC INTERN> 19.35772 20.66500 0.00000 14.34644 12.28870 FLUC EXTERN> 21.78280 25.61705 0.00000 20.44532 0.00000 FLUC PRESS> 0.00000 463.81024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.92536794E-03 4.92536794E-03 E AT STEP 0 : -3735.7818 -3735.7818 CORR. COEFFICIENT : 0.96695490 0.96695490 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 941000 1882.00000 -3751.85448 2068.60779 -5820.46227 303.18066 DYNA PROP> 21.18766 -3728.09297 2126.08894 23.76152 1459.13994 DYNA INTERN> 645.65382 961.89986 0.00000 370.50622 287.03466 DYNA EXTERN> -1809.57086 -3737.67422 0.00000 -2538.31174 0.00000 DYNA PRESS> 0.00000 -972.75996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941000 UPDECI: Nonbond update at step 941020 UPDECI: Nonbond update at step 941040 UPDECI: Nonbond update at step 941060 UPDECI: Nonbond update at step 941080 DYNA> 941100 1882.20000 -3750.96579 2026.39067 -5777.35646 296.99321 DYNA PROP> 21.56606 -3731.96150 2085.44282 19.00429 1044.97089 DYNA INTERN> 682.08051 930.62960 0.00000 381.97032 308.03937 DYNA EXTERN> -1830.76308 -3699.92864 0.00000 -2549.38454 0.00000 DYNA PRESS> 0.00000 -696.64726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941100 UPDECI: Nonbond update at step 941120 UPDECI: Nonbond update at step 941140 UPDECI: Nonbond update at step 941160 UPDECI: Nonbond update at step 941180 DYNA> 941200 1882.40000 -3753.13344 2047.48916 -5800.62259 300.08546 DYNA PROP> 21.12793 -3732.46119 2105.29256 20.67225 1482.74620 DYNA INTERN> 613.91529 928.76751 0.00000 370.13189 326.43487 DYNA EXTERN> -1789.76458 -3689.15873 0.00000 -2560.94884 0.00000 DYNA PRESS> 0.00000 -988.49747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 941200 1882.40000 -3753.13344 2047.48916 -5800.62259 300.08546 DYNA PROP> 21.12793 -3741.53416 2105.29256 11.59928 1482.74620 DYNA INTERN> 613.91529 928.76751 0.00000 370.13189 326.43487 DYNA EXTERN> -1789.76458 -3689.15873 0.00000 -2560.94884 0.00000 DYNA PRESS> 0.00000 -988.49747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941200 UPDECI: Nonbond update at step 941220 UPDECI: Nonbond update at step 941240 UPDECI: Nonbond update at step 941260 UPDECI: Nonbond update at step 941280 DYNA> 941300 1882.60000 -3752.79195 2077.45071 -5830.24266 304.47670 DYNA PROP> 21.39055 -3732.79066 2136.03237 20.00129 2953.24599 DYNA INTERN> 675.95831 934.05355 0.00000 349.35045 309.17948 DYNA EXTERN> -1812.75652 -3713.48370 0.00000 -2572.54422 0.00000 DYNA PRESS> 0.00000 -1968.83066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941300 UPDECI: Nonbond update at step 941320 UPDECI: Nonbond update at step 941340 UPDECI: Nonbond update at step 941360 UPDECI: Nonbond update at step 941380 DYNA> 941400 1882.80000 -3751.65286 2013.54628 -5765.19915 295.11070 DYNA PROP> 21.26927 -3732.83268 2072.73130 18.82018 2724.57409 DYNA INTERN> 683.17644 952.49726 0.00000 378.41030 317.88846 DYNA EXTERN> -1812.91196 -3708.87219 0.00000 -2575.38745 0.00000 DYNA PRESS> 0.00000 -1816.38273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 941400 1882.80000 -3751.65286 2013.54628 -5765.19915 295.11070 DYNA PROP> 21.26927 -3733.84680 2072.73130 17.80606 2724.57409 DYNA INTERN> 683.17644 952.49726 0.00000 378.41030 317.88846 DYNA EXTERN> -1812.91196 -3708.87219 0.00000 -2575.38745 0.00000 DYNA PRESS> 0.00000 -1816.38273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941400 UPDECI: Nonbond update at step 941420 UPDECI: Nonbond update at step 941440 UPDECI: Nonbond update at step 941460 UPDECI: Nonbond update at step 941480 DYNA> 941500 1883.00000 -3751.34983 2035.67931 -5787.02913 298.35457 DYNA PROP> 21.31351 -3732.82381 2095.03285 18.52602 1836.94202 DYNA INTERN> 680.78078 954.91168 0.00000 373.38125 321.09708 DYNA EXTERN> -1819.16773 -3713.99515 0.00000 -2584.03705 0.00000 DYNA PRESS> 0.00000 -1224.62802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941500 UPDECI: Nonbond update at step 941520 UPDECI: Nonbond update at step 941540 UPDECI: Nonbond update at step 941560 UPDECI: Nonbond update at step 941580 DYNA> 941600 1883.20000 -3753.82283 2045.94452 -5799.76734 299.85907 DYNA PROP> 20.71986 -3732.28981 2101.93837 21.53302 3116.42138 DYNA INTERN> 660.05666 939.00977 0.00000 351.22001 331.02154 DYNA EXTERN> -1789.46588 -3705.10752 0.00000 -2586.50193 0.00000 DYNA PRESS> 0.00000 -2077.61425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 941600 1883.20000 -3753.82283 2045.94452 -5799.76734 299.85907 DYNA PROP> 20.71986 -3735.84937 2101.93837 17.97346 3116.42138 DYNA INTERN> 660.05666 939.00977 0.00000 351.22001 331.02154 DYNA EXTERN> -1789.46588 -3705.10752 0.00000 -2586.50193 0.00000 DYNA PRESS> 0.00000 -2077.61425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941600 UPDECI: Nonbond update at step 941620 UPDECI: Nonbond update at step 941640 UPDECI: Nonbond update at step 941660 UPDECI: Nonbond update at step 941680 DYNA> 941700 1883.40000 -3753.44613 2080.28364 -5833.72977 304.89190 DYNA PROP> 21.29090 -3733.13495 2137.28252 20.31118 2556.82574 DYNA INTERN> 664.37957 906.11331 0.00000 392.10668 303.57310 DYNA EXTERN> -1780.83459 -3740.55986 0.00000 -2578.50798 0.00000 DYNA PRESS> 0.00000 -1704.55049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941700 UPDECI: Nonbond update at step 941720 UPDECI: Nonbond update at step 941740 UPDECI: Nonbond update at step 941760 UPDECI: Nonbond update at step 941780 DYNA> 941800 1883.60000 -3751.60593 2021.90042 -5773.50635 296.33510 DYNA PROP> 21.26919 -3732.84215 2080.46095 18.76378 3075.22922 DYNA INTERN> 678.74612 973.16571 0.00000 373.22859 314.53812 DYNA EXTERN> -1815.62720 -3715.49444 0.00000 -2582.06324 0.00000 DYNA PRESS> 0.00000 -2050.15282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 941800 1883.60000 -3751.60593 2021.90042 -5773.50635 296.33510 DYNA PROP> 21.26919 -3733.93040 2080.46095 17.67553 3075.22922 DYNA INTERN> 678.74612 973.16571 0.00000 373.22859 314.53812 DYNA EXTERN> -1815.62720 -3715.49444 0.00000 -2582.06324 0.00000 DYNA PRESS> 0.00000 -2050.15282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941800 UPDECI: Nonbond update at step 941820 UPDECI: Nonbond update at step 941840 UPDECI: Nonbond update at step 941860 UPDECI: Nonbond update at step 941880 DYNA> 941900 1883.80000 -3753.62007 2075.01164 -5828.63171 304.11922 DYNA PROP> 20.91770 -3732.26019 2131.57983 21.35988 1399.73953 DYNA INTERN> 665.67081 913.02698 0.00000 387.02416 280.40619 DYNA EXTERN> -1805.14974 -3699.85522 0.00000 -2569.75490 0.00000 DYNA PRESS> 0.00000 -933.15969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 941900 UPDECI: Nonbond update at step 941920 UPDECI: Nonbond update at step 941940 UPDECI: Nonbond update at step 941960 UPDECI: Nonbond update at step 941980 DYNA> 942000 1884.00000 -3754.16123 2110.46435 -5864.62558 309.31527 DYNA PROP> 20.74274 -3731.96247 2165.81647 22.19875 2142.29136 DYNA INTERN> 642.46853 936.42355 0.00000 379.88532 298.98028 DYNA EXTERN> -1797.87188 -3754.18873 0.00000 -2570.32266 0.00000 DYNA PRESS> 0.00000 -1428.19424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1884.00000 -3751.93272 2038.37895 -5790.31167 298.75024 AVER PROP> 21.28765 -3732.44399 2096.84667 19.48874 2123.98483 AVER INTERN> 672.33330 946.67360 0.00000 369.40683 306.28894 AVER EXTERN> -1805.34993 -3709.52254 0.00000 -2570.14187 0.00000 AVER PRESS> 0.00000 -1415.98988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1884.00000 1.09788 25.45096 26.08096 3.73016 FLUC PROP> 0.21201 0.46107 24.84433 1.09401 718.78090 FLUC INTERN> 18.16697 22.21116 0.00000 14.32597 11.89396 FLUC EXTERN> 21.76984 18.24808 0.00000 12.56822 0.00000 FLUC PRESS> 0.00000 479.18726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.04710044E-04 -6.04710044E-04 E AT STEP 0 : -3732.1413 -3732.1413 CORR. COEFFICIENT : -0.37860631 -0.37860631 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 942000 1884.00000 -3754.16123 2110.46435 -5864.62558 309.31527 DYNA PROP> 20.74274 -3737.06860 2165.81647 17.09262 2142.29136 DYNA INTERN> 642.46853 936.42355 0.00000 379.88532 298.98028 DYNA EXTERN> -1797.87188 -3754.18873 0.00000 -2570.32266 0.00000 DYNA PRESS> 0.00000 -1428.19424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942000 UPDECI: Nonbond update at step 942020 UPDECI: Nonbond update at step 942040 UPDECI: Nonbond update at step 942060 UPDECI: Nonbond update at step 942080 DYNA> 942100 1884.20000 -3749.68726 2037.52021 -5787.20747 298.62438 DYNA PROP> 21.34485 -3732.10391 2096.95645 17.58335 1738.77619 DYNA INTERN> 690.64805 911.35114 0.00000 377.80252 318.01041 DYNA EXTERN> -1807.80306 -3715.06326 0.00000 -2562.15328 0.00000 DYNA PRESS> 0.00000 -1159.18413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942100 UPDECI: Nonbond update at step 942120 UPDECI: Nonbond update at step 942140 UPDECI: Nonbond update at step 942160 UPDECI: Nonbond update at step 942180 DYNA> 942200 1884.40000 -3749.60812 2040.93146 -5790.53957 299.12434 DYNA PROP> 21.61154 -3731.18930 2099.41659 18.41881 1077.77095 DYNA INTERN> 667.24546 929.12806 0.00000 392.59566 311.62872 DYNA EXTERN> -1808.93119 -3717.72429 0.00000 -2564.48199 0.00000 DYNA PRESS> 0.00000 -718.51397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 942200 1884.40000 -3749.60812 2040.93146 -5790.53957 299.12434 DYNA PROP> 21.61154 -3727.63149 2099.41659 21.97663 1077.77095 DYNA INTERN> 667.24546 929.12806 0.00000 392.59566 311.62872 DYNA EXTERN> -1808.93119 -3717.72429 0.00000 -2564.48199 0.00000 DYNA PRESS> 0.00000 -718.51397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942200 UPDECI: Nonbond update at step 942220 UPDECI: Nonbond update at step 942240 UPDECI: Nonbond update at step 942260 UPDECI: Nonbond update at step 942280 DYNA> 942300 1884.60000 -3749.24245 2027.88259 -5777.12503 297.21186 DYNA PROP> 21.26029 -3730.83221 2086.27129 18.41024 2493.82228 DYNA INTERN> 688.88218 932.76870 0.00000 388.45762 298.04796 DYNA EXTERN> -1818.98284 -3707.13241 0.00000 -2559.16624 0.00000 DYNA PRESS> 0.00000 -1662.54819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942300 UPDECI: Nonbond update at step 942320 UPDECI: Nonbond update at step 942340 UPDECI: Nonbond update at step 942360 UPDECI: Nonbond update at step 942380 DYNA> 942400 1884.80000 -3749.59533 2038.16326 -5787.75858 298.71863 DYNA PROP> 21.21969 -3730.16465 2095.99505 19.43067 2604.34192 DYNA INTERN> 675.55217 901.32954 0.00000 388.38064 303.97797 DYNA EXTERN> -1782.86201 -3728.53249 0.00000 -2545.60441 0.00000 DYNA PRESS> 0.00000 -1736.22795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 942400 1884.80000 -3749.59533 2038.16326 -5787.75858 298.71863 DYNA PROP> 21.21969 -3731.47483 2095.99505 18.12050 2604.34192 DYNA INTERN> 675.55217 901.32954 0.00000 388.38064 303.97797 DYNA EXTERN> -1782.86201 -3728.53249 0.00000 -2545.60441 0.00000 DYNA PRESS> 0.00000 -1736.22795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942400 UPDECI: Nonbond update at step 942420 UPDECI: Nonbond update at step 942440 UPDECI: Nonbond update at step 942460 UPDECI: Nonbond update at step 942480 DYNA> 942500 1885.00000 -3751.09621 2031.87184 -5782.96805 297.79654 DYNA PROP> 21.11093 -3730.76118 2088.75798 20.33503 1500.52597 DYNA INTERN> 672.95200 912.88241 0.00000 379.12748 297.17286 DYNA EXTERN> -1790.81144 -3689.29547 0.00000 -2564.99589 0.00000 DYNA PRESS> 0.00000 -1000.35065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942500 UPDECI: Nonbond update at step 942520 UPDECI: Nonbond update at step 942540 UPDECI: Nonbond update at step 942560 UPDECI: Nonbond update at step 942580 DYNA> 942600 1885.20000 -3751.42240 2067.12896 -5818.55136 302.96392 DYNA PROP> 20.97380 -3730.85677 2124.10925 20.56563 2875.16511 DYNA INTERN> 683.32735 953.89176 0.00000 358.92706 285.95349 DYNA EXTERN> -1824.73265 -3706.73114 0.00000 -2569.18724 0.00000 DYNA PRESS> 0.00000 -1916.77674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 942600 1885.20000 -3751.42240 2067.12896 -5818.55136 302.96392 DYNA PROP> 20.97380 -3738.05837 2124.10925 13.36403 2875.16511 DYNA INTERN> 683.32735 953.89176 0.00000 358.92706 285.95349 DYNA EXTERN> -1824.73265 -3706.73114 0.00000 -2569.18724 0.00000 DYNA PRESS> 0.00000 -1916.77674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942600 UPDECI: Nonbond update at step 942620 UPDECI: Nonbond update at step 942640 UPDECI: Nonbond update at step 942660 UPDECI: Nonbond update at step 942680 DYNA> 942700 1885.40000 -3748.89716 2078.34417 -5827.24133 304.60765 DYNA PROP> 21.24253 -3730.36808 2137.10621 18.52908 2418.81009 DYNA INTERN> 666.60596 932.35077 0.00000 369.38203 285.73030 DYNA EXTERN> -1806.58775 -3726.16669 0.00000 -2548.55595 0.00000 DYNA PRESS> 0.00000 -1612.54006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942700 UPDECI: Nonbond update at step 942720 UPDECI: Nonbond update at step 942740 UPDECI: Nonbond update at step 942760 UPDECI: Nonbond update at step 942780 DYNA> 942800 1885.60000 -3747.87367 2023.44324 -5771.31692 296.56122 DYNA PROP> 21.56635 -3730.57659 2082.89647 17.29708 1334.64755 DYNA INTERN> 698.32931 947.50746 0.00000 361.36810 301.68290 DYNA EXTERN> -1798.19186 -3730.25712 0.00000 -2551.75570 0.00000 DYNA PRESS> 0.00000 -889.76503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 942800 1885.60000 -3747.87367 2023.44324 -5771.31692 296.56122 DYNA PROP> 21.56635 -3730.37359 2082.89647 17.50008 1334.64755 DYNA INTERN> 698.32931 947.50746 0.00000 361.36810 301.68290 DYNA EXTERN> -1798.19186 -3730.25712 0.00000 -2551.75570 0.00000 DYNA PRESS> 0.00000 -889.76503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942800 UPDECI: Nonbond update at step 942820 UPDECI: Nonbond update at step 942840 UPDECI: Nonbond update at step 942860 UPDECI: Nonbond update at step 942880 DYNA> 942900 1885.80000 -3750.02800 2055.74888 -5805.77688 301.29602 DYNA PROP> 21.32757 -3730.42140 2113.95914 19.60660 2960.10106 DYNA INTERN> 683.55353 950.55878 0.00000 385.08581 307.73675 DYNA EXTERN> -1841.07460 -3740.48334 0.00000 -2551.15379 0.00000 DYNA PRESS> 0.00000 -1973.40070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 942900 UPDECI: Nonbond update at step 942920 UPDECI: Nonbond update at step 942940 UPDECI: Nonbond update at step 942960 UPDECI: Nonbond update at step 942980 DYNA> 943000 1886.00000 -3750.82672 2070.14563 -5820.97236 303.40605 DYNA PROP> 21.02058 -3730.46633 2127.36316 20.36039 546.84225 DYNA INTERN> 632.13069 969.83630 0.00000 374.77646 281.53845 DYNA EXTERN> -1829.47760 -3711.46404 0.00000 -2538.31261 0.00000 DYNA PRESS> 0.00000 -364.56150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1886.00000 -3750.21308 2050.13249 -5800.34557 300.47287 AVER PROP> 21.24900 -3730.90223 2108.07395 19.31085 2066.17924 AVER INTERN> 672.42484 937.48232 0.00000 373.80735 301.64461 AVER EXTERN> -1810.55949 -3718.35068 0.00000 -2556.79452 0.00000 AVER PRESS> 0.00000 -1377.45283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1886.00000 1.18825 24.45801 25.00000 3.58463 FLUC PROP> 0.20624 0.60667 23.89255 1.13122 710.35871 FLUC INTERN> 17.19633 20.89096 0.00000 12.89089 11.00405 FLUC EXTERN> 19.38843 17.73921 0.00000 10.77119 0.00000 FLUC PRESS> 0.00000 473.57247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42676544E-03 1.42676544E-03 E AT STEP 0 : -3731.6163 -3731.6163 CORR. COEFFICIENT : 0.67890272 0.67890272 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 943000 1886.00000 -3750.82672 2070.14563 -5820.97236 303.40605 DYNA PROP> 21.02058 -3736.82236 2127.36316 14.00436 546.84225 DYNA INTERN> 632.13069 969.83630 0.00000 374.77646 281.53845 DYNA EXTERN> -1829.47760 -3711.46404 0.00000 -2538.31261 0.00000 DYNA PRESS> 0.00000 -364.56150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943000 UPDECI: Nonbond update at step 943020 UPDECI: Nonbond update at step 943040 UPDECI: Nonbond update at step 943060 UPDECI: Nonbond update at step 943080 DYNA> 943100 1886.20000 -3751.84198 2102.14200 -5853.98398 308.09552 DYNA PROP> 20.75487 -3730.09728 2157.82547 21.74470 1854.04965 DYNA INTERN> 646.50282 964.76157 0.00000 368.79539 271.39699 DYNA EXTERN> -1823.50016 -3726.88841 0.00000 -2555.05218 0.00000 DYNA PRESS> 0.00000 -1236.03310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943100 UPDECI: Nonbond update at step 943120 UPDECI: Nonbond update at step 943140 UPDECI: Nonbond update at step 943160 UPDECI: Nonbond update at step 943180 DYNA> 943200 1886.40000 -3748.38543 2055.71353 -5804.09896 301.29084 DYNA PROP> 21.45160 -3729.40464 2113.57965 18.98079 2573.77270 DYNA INTERN> 686.84541 911.14938 0.00000 395.64948 288.19889 DYNA EXTERN> -1853.06754 -3685.68122 0.00000 -2547.19336 0.00000 DYNA PRESS> 0.00000 -1715.84847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 943200 1886.40000 -3748.38543 2055.71353 -5804.09896 301.29084 DYNA PROP> 21.45160 -3734.67845 2113.57965 13.70698 2573.77270 DYNA INTERN> 686.84541 911.14938 0.00000 395.64948 288.19889 DYNA EXTERN> -1853.06754 -3685.68122 0.00000 -2547.19336 0.00000 DYNA PRESS> 0.00000 -1715.84847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943200 UPDECI: Nonbond update at step 943220 UPDECI: Nonbond update at step 943240 UPDECI: Nonbond update at step 943260 UPDECI: Nonbond update at step 943280 DYNA> 943300 1886.60000 -3748.63620 2023.72860 -5772.36480 296.60305 DYNA PROP> 21.03276 -3728.70387 2080.60672 19.93233 2538.18128 DYNA INTERN> 647.96786 929.13737 0.00000 399.67290 312.94532 DYNA EXTERN> -1804.27813 -3722.33889 0.00000 -2535.47122 0.00000 DYNA PRESS> 0.00000 -1692.12085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943300 UPDECI: Nonbond update at step 943320 UPDECI: Nonbond update at step 943340 UPDECI: Nonbond update at step 943360 UPDECI: Nonbond update at step 943380 DYNA> 943400 1886.80000 -3747.44170 2017.67107 -5765.11277 295.71524 DYNA PROP> 21.40960 -3729.09780 2076.09060 18.34390 1738.52902 DYNA INTERN> 702.32249 930.86255 0.00000 376.82216 315.30871 DYNA EXTERN> -1841.33962 -3703.85670 0.00000 -2545.23235 0.00000 DYNA PRESS> 0.00000 -1159.01935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 943400 1886.80000 -3747.44170 2017.67107 -5765.11277 295.71524 DYNA PROP> 21.40960 -3721.26912 2076.09060 26.17258 1738.52902 DYNA INTERN> 702.32249 930.86255 0.00000 376.82216 315.30871 DYNA EXTERN> -1841.33962 -3703.85670 0.00000 -2545.23235 0.00000 DYNA PRESS> 0.00000 -1159.01935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943400 UPDECI: Nonbond update at step 943420 UPDECI: Nonbond update at step 943440 UPDECI: Nonbond update at step 943460 UPDECI: Nonbond update at step 943480 DYNA> 943500 1887.00000 -3748.32946 2023.01885 -5771.34832 296.49902 DYNA PROP> 21.20423 -3729.21827 2080.65402 19.11120 1034.53892 DYNA INTERN> 688.37515 944.85602 0.00000 388.27802 300.49686 DYNA EXTERN> -1817.58511 -3727.27487 0.00000 -2548.49439 0.00000 DYNA PRESS> 0.00000 -689.69262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943500 UPDECI: Nonbond update at step 943520 UPDECI: Nonbond update at step 943540 UPDECI: Nonbond update at step 943560 UPDECI: Nonbond update at step 943580 DYNA> 943600 1887.20000 -3748.67785 2038.96772 -5787.64556 298.83653 DYNA PROP> 21.05905 -3729.32281 2096.04886 19.35504 602.03512 DYNA INTERN> 644.84175 964.87346 0.00000 373.98581 305.29217 DYNA EXTERN> -1832.81154 -3696.88750 0.00000 -2546.93971 0.00000 DYNA PRESS> 0.00000 -401.35675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 943600 1887.20000 -3748.67785 2038.96772 -5787.64556 298.83653 DYNA PROP> 21.05905 -3723.36595 2096.04886 25.31190 602.03512 DYNA INTERN> 644.84175 964.87346 0.00000 373.98581 305.29217 DYNA EXTERN> -1832.81154 -3696.88750 0.00000 -2546.93971 0.00000 DYNA PRESS> 0.00000 -401.35675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943600 UPDECI: Nonbond update at step 943620 UPDECI: Nonbond update at step 943640 UPDECI: Nonbond update at step 943660 UPDECI: Nonbond update at step 943680 DYNA> 943700 1887.40000 -3748.85918 2043.61067 -5792.46985 299.51701 DYNA PROP> 21.16892 -3728.79121 2100.87897 20.06797 2595.34279 DYNA INTERN> 683.03446 961.69804 0.00000 352.60826 299.72551 DYNA EXTERN> -1838.14432 -3698.19835 0.00000 -2553.19345 0.00000 DYNA PRESS> 0.00000 -1730.22853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943700 UPDECI: Nonbond update at step 943720 UPDECI: Nonbond update at step 943740 UPDECI: Nonbond update at step 943760 UPDECI: Nonbond update at step 943780 DYNA> 943800 1887.60000 -3747.27416 2060.26780 -5807.54196 301.95833 DYNA PROP> 21.20758 -3728.26985 2118.36576 19.00430 2740.56139 DYNA INTERN> 661.57802 961.51604 0.00000 378.45167 309.77044 DYNA EXTERN> -1867.63986 -3694.73354 0.00000 -2556.48473 0.00000 DYNA PRESS> 0.00000 -1827.04093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 943800 1887.60000 -3747.27416 2060.26780 -5807.54196 301.95833 DYNA PROP> 21.20758 -3726.98869 2118.36576 20.28546 2740.56139 DYNA INTERN> 661.57802 961.51604 0.00000 378.45167 309.77044 DYNA EXTERN> -1867.63986 -3694.73354 0.00000 -2556.48473 0.00000 DYNA PRESS> 0.00000 -1827.04093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943800 UPDECI: Nonbond update at step 943820 UPDECI: Nonbond update at step 943840 UPDECI: Nonbond update at step 943860 UPDECI: Nonbond update at step 943880 DYNA> 943900 1887.80000 -3746.75987 2029.32457 -5776.08444 297.42321 DYNA PROP> 21.42386 -3728.93459 2088.76969 17.82528 2614.25608 DYNA INTERN> 685.11560 919.02595 0.00000 372.97996 325.59216 DYNA EXTERN> -1808.42242 -3732.63327 0.00000 -2537.74242 0.00000 DYNA PRESS> 0.00000 -1742.83739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 943900 UPDECI: Nonbond update at step 943920 UPDECI: Nonbond update at step 943940 UPDECI: Nonbond update at step 943960 UPDECI: Nonbond update at step 943980 DYNA> 944000 1888.00000 -3748.03401 2077.76542 -5825.79943 304.52283 DYNA PROP> 21.53985 -3728.85724 2136.65201 19.17677 1680.28588 DYNA INTERN> 671.16687 939.24292 0.00000 360.41649 285.53814 DYNA EXTERN> -1826.92948 -3712.96807 0.00000 -2542.26631 0.00000 DYNA PRESS> 0.00000 -1120.19059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1888.00000 -3748.38313 2049.91479 -5798.29791 300.44096 AVER PROP> 21.22271 -3729.14178 2107.63917 19.24135 2134.79702 AVER INTERN> 669.40701 943.16264 0.00000 380.41121 300.56745 AVER EXTERN> -1834.11565 -3711.66946 0.00000 -2546.06111 0.00000 AVER PRESS> 0.00000 -1423.19802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1888.00000 1.22396 26.60276 27.27863 3.89897 FLUC PROP> 0.22616 0.63707 26.08276 1.15041 735.53547 FLUC INTERN> 18.85822 19.24941 0.00000 12.39469 11.79677 FLUC EXTERN> 18.86926 18.86583 0.00000 6.38591 0.00000 FLUC PRESS> 0.00000 490.35698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.59517447E-03 1.59517447E-03 E AT STEP 0 : -3729.9402 -3729.9402 CORR. COEFFICIENT : 0.72281767 0.72281767 VELOCITIES HAVE BEEN SCALED - 0.99286 OLD TEMPERATURE - 304.5228 NEW TEMPERATURE - 300.1910 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755508E-02 54.364708 VELOCITY : 7.12279936E-14 1.96801389E-14 1.94700463E-04 ANGULAR MOMENTUM : -2.6289161 -31.273428 6.80062273E-09 KINETIC ENERGY : 5.37165376E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 944000 1888.00000 -3777.59052 2048.20891 -5825.79943 300.19094 DYNA PROP> 21.53985 -3757.96233 2107.08705 19.62819 1676.61476 DYNA INTERN> 671.16687 939.24292 0.00000 360.41649 285.53814 DYNA EXTERN> -1826.92948 -3712.96807 0.00000 -2542.26631 0.00000 DYNA PRESS> 0.00000 -1117.74317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944000 UPDECI: Nonbond update at step 944020 UPDECI: Nonbond update at step 944040 UPDECI: Nonbond update at step 944060 UPDECI: Nonbond update at step 944080 DYNA> 944100 1888.20000 -3781.64339 2139.12665 -5920.77004 313.51609 DYNA PROP> 20.66129 -3759.16917 2194.64008 22.47422 2806.99600 DYNA INTERN> 657.06677 911.82871 0.00000 362.70458 273.50932 DYNA EXTERN> -1817.92251 -3759.37208 0.00000 -2548.58483 0.00000 DYNA PRESS> 0.00000 -1871.33066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944100 UPDECI: Nonbond update at step 944120 UPDECI: Nonbond update at step 944140 UPDECI: Nonbond update at step 944160 UPDECI: Nonbond update at step 944180 DYNA> 944200 1888.40000 -3779.44964 2031.82759 -5811.27723 297.79006 DYNA PROP> 21.33901 -3759.30362 2089.32404 20.14602 2937.07723 DYNA INTERN> 680.57881 938.98516 0.00000 370.14389 309.06328 DYNA EXTERN> -1851.86314 -3683.44347 0.00000 -2574.74176 0.00000 DYNA PRESS> 0.00000 -1958.05148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 944200 1888.40000 -3779.44964 2031.82759 -5811.27723 297.79006 DYNA PROP> 21.33901 -3764.97131 2089.32404 14.47833 2937.07723 DYNA INTERN> 680.57881 938.98516 0.00000 370.14389 309.06328 DYNA EXTERN> -1851.86314 -3683.44347 0.00000 -2574.74176 0.00000 DYNA PRESS> 0.00000 -1958.05148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944200 UPDECI: Nonbond update at step 944220 UPDECI: Nonbond update at step 944240 UPDECI: Nonbond update at step 944260 UPDECI: Nonbond update at step 944280 DYNA> 944300 1888.60000 -3777.46355 2025.25400 -5802.71755 296.82661 DYNA PROP> 21.44655 -3759.31303 2084.54041 18.15053 1960.08523 DYNA INTERN> 672.97661 943.06386 0.00000 336.71035 315.43089 DYNA EXTERN> -1810.09955 -3711.10934 0.00000 -2549.69038 0.00000 DYNA PRESS> 0.00000 -1306.72349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944300 UPDECI: Nonbond update at step 944320 UPDECI: Nonbond update at step 944340 UPDECI: Nonbond update at step 944360 UPDECI: Nonbond update at step 944380 DYNA> 944400 1888.80000 -3779.51120 2095.10971 -5874.62090 307.06485 DYNA PROP> 20.90297 -3758.51454 2151.69519 20.99665 1464.05847 DYNA INTERN> 646.65385 936.33162 0.00000 353.18336 307.14288 DYNA EXTERN> -1848.16586 -3715.45981 0.00000 -2554.30694 0.00000 DYNA PRESS> 0.00000 -976.03898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 944400 1888.80000 -3779.51120 2095.10971 -5874.62090 307.06485 DYNA PROP> 20.90297 -3761.20381 2151.69519 18.30739 1464.05847 DYNA INTERN> 646.65385 936.33162 0.00000 353.18336 307.14288 DYNA EXTERN> -1848.16586 -3715.45981 0.00000 -2554.30694 0.00000 DYNA PRESS> 0.00000 -976.03898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944400 UPDECI: Nonbond update at step 944420 UPDECI: Nonbond update at step 944440 UPDECI: Nonbond update at step 944460 UPDECI: Nonbond update at step 944480 DYNA> 944500 1889.00000 -3778.40450 2004.85327 -5783.25778 293.83663 DYNA PROP> 21.27540 -3758.46473 2062.47706 19.93977 1748.02580 DYNA INTERN> 673.11051 958.68238 0.00000 382.37526 301.70169 DYNA EXTERN> -1840.52508 -3696.88497 0.00000 -2561.71757 0.00000 DYNA PRESS> 0.00000 -1165.35053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944500 UPDECI: Nonbond update at step 944520 UPDECI: Nonbond update at step 944540 UPDECI: Nonbond update at step 944560 UPDECI: Nonbond update at step 944580 DYNA> 944600 1889.20000 -3777.82856 2032.57368 -5810.40225 297.89940 DYNA PROP> 21.18996 -3757.65052 2090.03386 20.17805 1879.01615 DYNA INTERN> 680.91921 934.52686 0.00000 365.33911 287.43844 DYNA EXTERN> -1791.98610 -3725.00415 0.00000 -2561.63563 0.00000 DYNA PRESS> 0.00000 -1252.67743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 944600 1889.20000 -3777.82856 2032.57368 -5810.40225 297.89940 DYNA PROP> 21.18996 -3763.41965 2090.03386 14.40892 1879.01615 DYNA INTERN> 680.91921 934.52686 0.00000 365.33911 287.43844 DYNA EXTERN> -1791.98610 -3725.00415 0.00000 -2561.63563 0.00000 DYNA PRESS> 0.00000 -1252.67743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944600 UPDECI: Nonbond update at step 944620 UPDECI: Nonbond update at step 944640 UPDECI: Nonbond update at step 944660 UPDECI: Nonbond update at step 944680 DYNA> 944700 1889.40000 -3776.36193 2042.83636 -5819.19829 299.40353 DYNA PROP> 21.46661 -3757.59835 2101.36362 18.76358 2491.52259 DYNA INTERN> 657.95144 958.11043 0.00000 364.56945 309.73604 DYNA EXTERN> -1867.74574 -3682.62486 0.00000 -2559.19505 0.00000 DYNA PRESS> 0.00000 -1661.01506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944700 UPDECI: Nonbond update at step 944720 UPDECI: Nonbond update at step 944740 UPDECI: Nonbond update at step 944760 UPDECI: Nonbond update at step 944780 DYNA> 944800 1889.60000 -3777.72411 2057.75394 -5835.47805 301.58989 DYNA PROP> 21.28033 -3757.43709 2114.99484 20.28702 2165.41475 DYNA INTERN> 674.53878 906.41710 0.00000 368.33316 295.27526 DYNA EXTERN> -1843.48671 -3682.82742 0.00000 -2553.72823 0.00000 DYNA PRESS> 0.00000 -1443.60983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 944800 1889.60000 -3777.72411 2057.75394 -5835.47805 301.58989 DYNA PROP> 21.28033 -3758.24307 2114.99484 19.48104 2165.41475 DYNA INTERN> 674.53878 906.41710 0.00000 368.33316 295.27526 DYNA EXTERN> -1843.48671 -3682.82742 0.00000 -2553.72823 0.00000 DYNA PRESS> 0.00000 -1443.60983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944800 UPDECI: Nonbond update at step 944820 UPDECI: Nonbond update at step 944840 UPDECI: Nonbond update at step 944860 UPDECI: Nonbond update at step 944880 DYNA> 944900 1889.80000 -3775.42213 2025.01951 -5800.44164 296.79224 DYNA PROP> 21.62458 -3757.98853 2084.94144 17.43360 1602.98842 DYNA INTERN> 664.18023 937.73233 0.00000 393.45850 318.89883 DYNA EXTERN> -1860.94908 -3709.97526 0.00000 -2543.78719 0.00000 DYNA PRESS> 0.00000 -1068.65894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 944900 UPDECI: Nonbond update at step 944920 UPDECI: Nonbond update at step 944940 UPDECI: Nonbond update at step 944960 UPDECI: Nonbond update at step 944980 DYNA> 945000 1890.00000 -3779.38988 2076.04217 -5855.43206 304.27026 DYNA PROP> 21.17118 -3759.11763 2133.44153 20.27225 1974.39609 DYNA INTERN> 660.65092 946.30172 0.00000 365.01833 290.28871 DYNA EXTERN> -1843.16009 -3720.14484 0.00000 -2554.38680 0.00000 DYNA PRESS> 0.00000 -1316.26406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1890.00000 -3777.83605 2040.54759 -5818.38364 299.06808 AVER PROP> 21.30836 -3758.43937 2098.73305 19.39668 2073.11782 AVER INTERN> 669.61237 929.42028 0.00000 372.19558 305.69809 AVER EXTERN> -1822.18106 -3720.25310 0.00000 -2552.87581 0.00000 AVER PRESS> 0.00000 -1382.07855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1890.00000 1.26860 24.74787 25.45887 3.62711 FLUC PROP> 0.21380 0.67522 24.12002 1.17025 746.51847 FLUC INTERN> 16.97251 22.79636 0.00000 13.98395 12.43515 FLUC EXTERN> 22.59156 25.07351 0.00000 8.76144 0.00000 FLUC PRESS> 0.00000 497.67898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68922478E-03 1.68922478E-03 E AT STEP 0 : -3759.2848 -3759.2848 CORR. COEFFICIENT : 0.72219135 0.72219135 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 945000 1890.00000 -3779.38988 2076.04217 -5855.43206 304.27026 DYNA PROP> 21.17118 -3759.89184 2133.44153 19.49804 1974.39609 DYNA INTERN> 660.65092 946.30172 0.00000 365.01833 290.28871 DYNA EXTERN> -1843.16009 -3720.14484 0.00000 -2554.38680 0.00000 DYNA PRESS> 0.00000 -1316.26406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945000 UPDECI: Nonbond update at step 945020 UPDECI: Nonbond update at step 945040 UPDECI: Nonbond update at step 945060 UPDECI: Nonbond update at step 945080 DYNA> 945100 1890.20000 -3778.96375 2050.31577 -5829.27951 300.49973 DYNA PROP> 21.19593 -3759.17837 2107.97322 19.78538 1290.77079 DYNA INTERN> 672.85279 927.18763 0.00000 366.54575 294.21608 DYNA EXTERN> -1813.44680 -3720.03559 0.00000 -2556.59938 0.00000 DYNA PRESS> 0.00000 -860.51386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945100 UPDECI: Nonbond update at step 945120 UPDECI: Nonbond update at step 945140 UPDECI: Nonbond update at step 945160 UPDECI: Nonbond update at step 945180 DYNA> 945200 1890.40000 -3777.50272 2012.15921 -5789.66193 294.90740 DYNA PROP> 21.13963 -3758.35991 2070.67230 19.14281 3048.62860 DYNA INTERN> 660.77842 953.55676 0.00000 376.90853 286.84242 DYNA EXTERN> -1841.76043 -3663.17612 0.00000 -2562.81152 0.00000 DYNA PRESS> 0.00000 -2032.41906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 945200 1890.40000 -3777.50272 2012.15921 -5789.66193 294.90740 DYNA PROP> 21.13963 -3751.38726 2070.67230 26.11546 3048.62860 DYNA INTERN> 660.77842 953.55676 0.00000 376.90853 286.84242 DYNA EXTERN> -1841.76043 -3663.17612 0.00000 -2562.81152 0.00000 DYNA PRESS> 0.00000 -2032.41906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945200 UPDECI: Nonbond update at step 945220 UPDECI: Nonbond update at step 945240 UPDECI: Nonbond update at step 945260 UPDECI: Nonbond update at step 945280 DYNA> 945300 1890.60000 -3775.50710 2011.78629 -5787.29340 294.85275 DYNA PROP> 21.47536 -3757.87969 2071.56123 17.62741 409.19879 DYNA INTERN> 659.82027 911.04398 0.00000 374.13171 329.01870 DYNA EXTERN> -1835.13549 -3677.44967 0.00000 -2548.72289 0.00000 DYNA PRESS> 0.00000 -272.79919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945300 UPDECI: Nonbond update at step 945320 UPDECI: Nonbond update at step 945340 UPDECI: Nonbond update at step 945360 UPDECI: Nonbond update at step 945380 DYNA> 945400 1890.80000 -3777.16535 2093.76738 -5870.93273 306.86812 DYNA PROP> 21.37957 -3757.12506 2151.97010 20.04029 2211.59755 DYNA INTERN> 680.74862 923.58976 0.00000 377.07073 275.51324 DYNA EXTERN> -1829.36170 -3758.30324 0.00000 -2540.19015 0.00000 DYNA PRESS> 0.00000 -1474.39837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 945400 1890.80000 -3777.16535 2093.76738 -5870.93273 306.86812 DYNA PROP> 21.37957 -3756.33618 2151.97010 20.82916 2211.59755 DYNA INTERN> 680.74862 923.58976 0.00000 377.07073 275.51324 DYNA EXTERN> -1829.36170 -3758.30324 0.00000 -2540.19015 0.00000 DYNA PRESS> 0.00000 -1474.39837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945400 UPDECI: Nonbond update at step 945420 UPDECI: Nonbond update at step 945440 UPDECI: Nonbond update at step 945460 UPDECI: Nonbond update at step 945480 DYNA> 945500 1891.00000 -3775.26458 2049.78603 -5825.05061 300.42209 DYNA PROP> 21.65713 -3757.25478 2109.60272 18.00980 1695.20720 DYNA INTERN> 680.14834 938.67697 0.00000 383.89543 291.38670 DYNA EXTERN> -1837.60394 -3736.84796 0.00000 -2544.70615 0.00000 DYNA PRESS> 0.00000 -1130.13813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945500 UPDECI: Nonbond update at step 945520 UPDECI: Nonbond update at step 945540 UPDECI: Nonbond update at step 945560 UPDECI: Nonbond update at step 945580 DYNA> 945600 1891.20000 -3776.87935 2042.38218 -5819.26153 299.33696 DYNA PROP> 21.53027 -3757.58052 2101.37001 19.29883 3069.22325 DYNA INTERN> 681.54186 929.44090 0.00000 371.47448 300.76013 DYNA EXTERN> -1840.01254 -3715.20583 0.00000 -2547.26054 0.00000 DYNA PRESS> 0.00000 -2046.14883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 945600 1891.20000 -3776.87935 2042.38218 -5819.26153 299.33696 DYNA PROP> 21.53027 -3761.27086 2101.37001 15.60850 3069.22325 DYNA INTERN> 681.54186 929.44090 0.00000 371.47448 300.76013 DYNA EXTERN> -1840.01254 -3715.20583 0.00000 -2547.26054 0.00000 DYNA PRESS> 0.00000 -2046.14883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945600 UPDECI: Nonbond update at step 945620 UPDECI: Nonbond update at step 945640 UPDECI: Nonbond update at step 945660 UPDECI: Nonbond update at step 945680 DYNA> 945700 1891.40000 -3776.77191 2039.44884 -5816.22075 298.90705 DYNA PROP> 21.58776 -3757.25067 2098.84151 19.52124 2131.88428 DYNA INTERN> 665.33352 951.15770 0.00000 369.12864 290.77016 DYNA EXTERN> -1848.95049 -3701.11149 0.00000 -2542.54879 0.00000 DYNA PRESS> 0.00000 -1421.25619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945700 UPDECI: Nonbond update at step 945720 UPDECI: Nonbond update at step 945740 UPDECI: Nonbond update at step 945760 UPDECI: Nonbond update at step 945780 DYNA> 945800 1891.60000 -3776.86041 2053.77328 -5830.63369 301.00647 DYNA PROP> 21.42041 -3757.23220 2113.17717 19.62821 1495.86173 DYNA INTERN> 647.60000 927.51758 0.00000 394.96933 301.78157 DYNA EXTERN> -1859.59587 -3712.56854 0.00000 -2530.33777 0.00000 DYNA PRESS> 0.00000 -997.24115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 945800 1891.60000 -3776.86041 2053.77328 -5830.63369 301.00647 DYNA PROP> 21.42041 -3752.12993 2113.17717 24.73048 1495.86173 DYNA INTERN> 647.60000 927.51758 0.00000 394.96933 301.78157 DYNA EXTERN> -1859.59587 -3712.56854 0.00000 -2530.33777 0.00000 DYNA PRESS> 0.00000 -997.24115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945800 UPDECI: Nonbond update at step 945820 UPDECI: Nonbond update at step 945840 UPDECI: Nonbond update at step 945860 UPDECI: Nonbond update at step 945880 DYNA> 945900 1891.80000 -3778.53582 2088.66341 -5867.19923 306.12006 DYNA PROP> 21.02709 -3757.23851 2146.13071 21.29731 2308.33298 DYNA INTERN> 640.15515 935.75453 0.00000 349.33601 312.66190 DYNA EXTERN> -1849.27789 -3716.42779 0.00000 -2539.40114 0.00000 DYNA PRESS> 0.00000 -1538.88866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 945900 UPDECI: Nonbond update at step 945920 UPDECI: Nonbond update at step 945940 UPDECI: Nonbond update at step 945960 UPDECI: Nonbond update at step 945980 DYNA> 946000 1892.00000 -3776.27895 2036.74833 -5813.02728 298.51125 DYNA PROP> 21.52567 -3757.56970 2096.08925 18.70925 2427.32795 DYNA INTERN> 683.77831 919.85137 0.00000 371.57628 322.92442 DYNA EXTERN> -1862.45919 -3727.06852 0.00000 -2521.62995 0.00000 DYNA PRESS> 0.00000 -1618.21863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1892.00000 -3777.22692 2037.99159 -5815.21851 298.69347 AVER PROP> 21.38338 -3757.68944 2096.60676 19.53748 2086.41319 AVER INTERN> 672.32891 935.18774 0.00000 375.80775 301.04250 AVER EXTERN> -1840.33099 -3713.53178 0.00000 -2545.72264 0.00000 AVER PRESS> 0.00000 -1390.94213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1892.00000 1.37051 25.83769 26.52308 3.78684 FLUC PROP> 0.23751 0.84988 25.21325 1.23271 893.64943 FLUC INTERN> 18.51964 19.34743 0.00000 10.56753 13.24690 FLUC EXTERN> 20.60030 23.51980 0.00000 10.46067 0.00000 FLUC PRESS> 0.00000 595.76628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.17549625E-03 2.17549625E-03 E AT STEP 0 : -3758.7783 -3758.7783 CORR. COEFFICIENT : 0.73893844 0.73893844 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 946000 1892.00000 -3776.27895 2036.74833 -5813.02728 298.51125 DYNA PROP> 21.52567 -3753.81573 2096.08925 22.46321 2427.32795 DYNA INTERN> 683.77831 919.85137 0.00000 371.57628 322.92442 DYNA EXTERN> -1862.45919 -3727.06852 0.00000 -2521.62995 0.00000 DYNA PRESS> 0.00000 -1618.21863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946000 UPDECI: Nonbond update at step 946020 UPDECI: Nonbond update at step 946040 UPDECI: Nonbond update at step 946060 UPDECI: Nonbond update at step 946080 DYNA> 946100 1892.20000 -3776.93298 2026.94889 -5803.88187 297.07502 DYNA PROP> 21.39617 -3757.82697 2086.01252 19.10601 94.16327 DYNA INTERN> 644.35837 964.07126 0.00000 384.91747 292.97495 DYNA EXTERN> -1823.59893 -3741.34167 0.00000 -2525.26332 0.00000 DYNA PRESS> 0.00000 -62.77552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946100 UPDECI: Nonbond update at step 946120 UPDECI: Nonbond update at step 946140 UPDECI: Nonbond update at step 946160 UPDECI: Nonbond update at step 946180 DYNA> 946200 1892.40000 -3775.24148 2004.49853 -5779.74001 293.78464 DYNA PROP> 21.43174 -3757.49153 2064.91471 17.74996 2590.43413 DYNA INTERN> 680.92319 968.96416 0.00000 379.23722 308.63309 DYNA EXTERN> -1819.25322 -3772.14860 0.00000 -2526.09585 0.00000 DYNA PRESS> 0.00000 -1726.95609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 946200 1892.40000 -3775.24148 2004.49853 -5779.74001 293.78464 DYNA PROP> 21.43174 -3753.88828 2064.91471 21.35320 2590.43413 DYNA INTERN> 680.92319 968.96416 0.00000 379.23722 308.63309 DYNA EXTERN> -1819.25322 -3772.14860 0.00000 -2526.09585 0.00000 DYNA PRESS> 0.00000 -1726.95609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946200 UPDECI: Nonbond update at step 946220 UPDECI: Nonbond update at step 946240 UPDECI: Nonbond update at step 946260 UPDECI: Nonbond update at step 946280 DYNA> 946300 1892.60000 -3776.32805 2043.12864 -5819.45669 299.44637 DYNA PROP> 21.29783 -3756.87678 2101.98934 19.45126 2693.31680 DYNA INTERN> 674.52688 946.88718 0.00000 368.76675 308.88162 DYNA EXTERN> -1847.32047 -3724.19768 0.00000 -2547.00096 0.00000 DYNA PRESS> 0.00000 -1795.54454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946300 UPDECI: Nonbond update at step 946320 UPDECI: Nonbond update at step 946340 UPDECI: Nonbond update at step 946360 UPDECI: Nonbond update at step 946380 DYNA> 946400 1892.80000 -3778.39389 2067.98229 -5846.37617 303.08898 DYNA PROP> 20.79090 -3756.42907 2124.44582 21.96482 1608.00913 DYNA INTERN> 653.73658 929.66922 0.00000 349.02816 297.89250 DYNA EXTERN> -1829.87303 -3692.97095 0.00000 -2553.85867 0.00000 DYNA PRESS> 0.00000 -1072.00609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 946400 1892.80000 -3778.39389 2067.98229 -5846.37617 303.08898 DYNA PROP> 20.79090 -3761.27714 2124.44582 17.11675 1608.00913 DYNA INTERN> 653.73658 929.66922 0.00000 349.02816 297.89250 DYNA EXTERN> -1829.87303 -3692.97095 0.00000 -2553.85867 0.00000 DYNA PRESS> 0.00000 -1072.00609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946400 UPDECI: Nonbond update at step 946420 UPDECI: Nonbond update at step 946440 UPDECI: Nonbond update at step 946460 UPDECI: Nonbond update at step 946480 DYNA> 946500 1893.00000 -3775.97761 2046.85131 -5822.82892 299.99197 DYNA PROP> 21.18028 -3756.43543 2105.07585 19.54219 2392.15105 DYNA INTERN> 659.61710 925.09755 0.00000 358.34875 302.72338 DYNA EXTERN> -1777.93876 -3745.54769 0.00000 -2545.12926 0.00000 DYNA PRESS> 0.00000 -1594.76737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946500 UPDECI: Nonbond update at step 946520 UPDECI: Nonbond update at step 946540 UPDECI: Nonbond update at step 946560 UPDECI: Nonbond update at step 946580 DYNA> 946600 1893.20000 -3776.53973 2027.45777 -5803.99750 297.14960 DYNA PROP> 21.26655 -3756.16492 2085.39480 20.37481 1492.85530 DYNA INTERN> 663.19043 912.08191 0.00000 370.71260 309.02320 DYNA EXTERN> -1809.50590 -3693.45625 0.00000 -2556.04349 0.00000 DYNA PRESS> 0.00000 -995.23687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 946600 1893.20000 -3776.53973 2027.45777 -5803.99750 297.14960 DYNA PROP> 21.26655 -3753.12845 2085.39480 23.41129 1492.85530 DYNA INTERN> 663.19043 912.08191 0.00000 370.71260 309.02320 DYNA EXTERN> -1809.50590 -3693.45625 0.00000 -2556.04349 0.00000 DYNA PRESS> 0.00000 -995.23687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946600 UPDECI: Nonbond update at step 946620 UPDECI: Nonbond update at step 946640 UPDECI: Nonbond update at step 946660 UPDECI: Nonbond update at step 946680 DYNA> 946700 1893.40000 -3777.75469 2044.80647 -5822.56115 299.69227 DYNA PROP> 21.11368 -3756.91885 2102.00133 20.83584 2735.52521 DYNA INTERN> 680.34907 912.17702 0.00000 399.13273 273.26821 DYNA EXTERN> -1835.68407 -3687.35649 0.00000 -2564.44763 0.00000 DYNA PRESS> 0.00000 -1823.68347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946700 UPDECI: Nonbond update at step 946720 UPDECI: Nonbond update at step 946740 UPDECI: Nonbond update at step 946760 UPDECI: Nonbond update at step 946780 DYNA> 946800 1893.60000 -3777.76431 2026.58132 -5804.34563 297.02115 DYNA PROP> 21.10455 -3757.42970 2084.08287 20.33461 1785.05699 DYNA INTERN> 660.44548 945.40091 0.00000 373.79109 311.92064 DYNA EXTERN> -1824.22575 -3708.55801 0.00000 -2563.12000 0.00000 DYNA PRESS> 0.00000 -1190.03799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 946800 1893.60000 -3777.76431 2026.58132 -5804.34563 297.02115 DYNA PROP> 21.10455 -3758.62721 2084.08287 19.13710 1785.05699 DYNA INTERN> 660.44548 945.40091 0.00000 373.79109 311.92064 DYNA EXTERN> -1824.22575 -3708.55801 0.00000 -2563.12000 0.00000 DYNA PRESS> 0.00000 -1190.03799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946800 UPDECI: Nonbond update at step 946820 UPDECI: Nonbond update at step 946840 UPDECI: Nonbond update at step 946860 UPDECI: Nonbond update at step 946880 DYNA> 946900 1893.80000 -3776.00001 2014.23553 -5790.23553 295.21172 DYNA PROP> 21.42253 -3757.93819 2073.66622 18.06182 1638.35594 DYNA INTERN> 664.03599 968.46240 0.00000 369.70364 307.16657 DYNA EXTERN> -1852.64512 -3678.60288 0.00000 -2568.35614 0.00000 DYNA PRESS> 0.00000 -1092.23730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 946900 UPDECI: Nonbond update at step 946920 UPDECI: Nonbond update at step 946940 UPDECI: Nonbond update at step 946960 UPDECI: Nonbond update at step 946980 DYNA> 947000 1894.00000 -3778.91120 2057.61918 -5836.53039 301.57014 DYNA PROP> 20.68068 -3758.27542 2113.87069 20.63578 1367.95526 DYNA INTERN> 637.59540 925.63332 0.00000 369.77889 301.25860 DYNA EXTERN> -1819.58140 -3682.48451 0.00000 -2568.73069 0.00000 DYNA PRESS> 0.00000 -911.97017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1894.00000 -3776.67123 2033.86625 -5810.53748 298.08885 AVER PROP> 21.28876 -3757.17862 2092.34231 19.49261 2134.07442 AVER INTERN> 673.26994 938.25730 0.00000 370.59012 303.65078 AVER EXTERN> -1832.86115 -3712.72208 0.00000 -2550.72239 0.00000 AVER PRESS> 0.00000 -1422.71628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1894.00000 1.16109 24.19694 24.86469 3.54637 FLUC PROP> 0.21635 0.57210 23.61016 1.11254 676.80066 FLUC INTERN> 18.50878 19.91591 0.00000 13.02458 10.90620 FLUC EXTERN> 18.80662 26.50743 0.00000 16.30226 0.00000 FLUC PRESS> 0.00000 451.20044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.57201985E-04 -1.57201985E-04 E AT STEP 0 : -3757.0999 -3757.0999 CORR. COEFFICIENT : -7.93229410E-02 -7.93229410E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 947000 1894.00000 -3778.91120 2057.61918 -5836.53039 301.57014 DYNA PROP> 20.68068 -3761.43662 2113.87069 17.47458 1367.95526 DYNA INTERN> 637.59540 925.63332 0.00000 369.77889 301.25860 DYNA EXTERN> -1819.58140 -3682.48451 0.00000 -2568.73069 0.00000 DYNA PRESS> 0.00000 -911.97017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947000 UPDECI: Nonbond update at step 947020 UPDECI: Nonbond update at step 947040 UPDECI: Nonbond update at step 947060 UPDECI: Nonbond update at step 947080 DYNA> 947100 1894.20000 -3777.07970 2035.61347 -5812.69317 298.34492 DYNA PROP> 21.42798 -3758.94410 2094.69616 18.13560 1737.45237 DYNA INTERN> 681.90851 928.39538 0.00000 379.72019 304.54758 DYNA EXTERN> -1827.90484 -3718.63924 0.00000 -2560.72075 0.00000 DYNA PRESS> 0.00000 -1158.30158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947100 UPDECI: Nonbond update at step 947120 UPDECI: Nonbond update at step 947140 UPDECI: Nonbond update at step 947160 UPDECI: Nonbond update at step 947180 DYNA> 947200 1894.40000 -3777.16532 2029.37182 -5806.53715 297.43013 DYNA PROP> 21.38010 -3758.02163 2087.70306 19.14369 2060.61894 DYNA INTERN> 664.61340 964.62739 0.00000 344.75538 319.00914 DYNA EXTERN> -1841.83777 -3712.78426 0.00000 -2544.92043 0.00000 DYNA PRESS> 0.00000 -1373.74596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 947200 1894.40000 -3777.16532 2029.37182 -5806.53715 297.43013 DYNA PROP> 21.38010 -3758.41447 2087.70306 18.75085 2060.61894 DYNA INTERN> 664.61340 964.62739 0.00000 344.75538 319.00914 DYNA EXTERN> -1841.83777 -3712.78426 0.00000 -2544.92043 0.00000 DYNA PRESS> 0.00000 -1373.74596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947200 UPDECI: Nonbond update at step 947220 UPDECI: Nonbond update at step 947240 UPDECI: Nonbond update at step 947260 UPDECI: Nonbond update at step 947280 DYNA> 947300 1894.60000 -3778.74785 2048.23925 -5826.98710 300.19539 DYNA PROP> 21.15950 -3758.03726 2105.27446 20.71059 637.32264 DYNA INTERN> 665.91405 959.93880 0.00000 361.30787 302.70140 DYNA EXTERN> -1819.05414 -3755.65066 0.00000 -2542.14443 0.00000 DYNA PRESS> 0.00000 -424.88176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947300 UPDECI: Nonbond update at step 947320 UPDECI: Nonbond update at step 947340 UPDECI: Nonbond update at step 947360 UPDECI: Nonbond update at step 947380 DYNA> 947400 1894.80000 -3778.74504 2091.94919 -5870.69423 306.60164 DYNA PROP> 20.72284 -3756.87439 2147.51680 21.87065 1541.38923 DYNA INTERN> 647.84136 920.09263 0.00000 369.58869 295.16850 DYNA EXTERN> -1778.79535 -3781.38598 0.00000 -2543.20409 0.00000 DYNA PRESS> 0.00000 -1027.59282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 947400 1894.80000 -3778.74504 2091.94919 -5870.69423 306.60164 DYNA PROP> 20.72284 -3766.54427 2147.51680 12.20077 1541.38923 DYNA INTERN> 647.84136 920.09263 0.00000 369.58869 295.16850 DYNA EXTERN> -1778.79535 -3781.38598 0.00000 -2543.20409 0.00000 DYNA PRESS> 0.00000 -1027.59282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947400 UPDECI: Nonbond update at step 947420 UPDECI: Nonbond update at step 947440 UPDECI: Nonbond update at step 947460 UPDECI: Nonbond update at step 947480 DYNA> 947500 1895.00000 -3775.50007 2009.49646 -5784.99653 294.51715 DYNA PROP> 21.41475 -3757.27612 2069.13750 18.22395 2345.45219 DYNA INTERN> 669.90912 979.82085 0.00000 364.35233 307.78468 DYNA EXTERN> -1847.11058 -3689.13244 0.00000 -2570.62049 0.00000 DYNA PRESS> 0.00000 -1563.63479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947500 UPDECI: Nonbond update at step 947520 UPDECI: Nonbond update at step 947540 UPDECI: Nonbond update at step 947560 UPDECI: Nonbond update at step 947580 DYNA> 947600 1895.20000 -3775.45002 1989.23930 -5764.68932 291.54820 DYNA PROP> 21.40658 -3756.70574 2048.24596 18.74428 2732.27772 DYNA INTERN> 677.57990 974.66225 0.00000 373.65646 326.95650 DYNA EXTERN> -1826.68452 -3726.74319 0.00000 -2564.11672 0.00000 DYNA PRESS> 0.00000 -1821.51848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 947600 1895.20000 -3775.45002 1989.23930 -5764.68932 291.54820 DYNA PROP> 21.40658 -3753.73449 2048.24596 21.71553 2732.27772 DYNA INTERN> 677.57990 974.66225 0.00000 373.65646 326.95650 DYNA EXTERN> -1826.68452 -3726.74319 0.00000 -2564.11672 0.00000 DYNA PRESS> 0.00000 -1821.51848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947600 UPDECI: Nonbond update at step 947620 UPDECI: Nonbond update at step 947640 UPDECI: Nonbond update at step 947660 UPDECI: Nonbond update at step 947680 DYNA> 947700 1895.40000 -3774.82664 1992.13418 -5766.96082 291.97248 DYNA PROP> 21.55278 -3756.88025 2052.17476 17.94639 3071.35012 DYNA INTERN> 701.21213 970.04526 0.00000 367.53067 296.23080 DYNA EXTERN> -1817.71818 -3718.02882 0.00000 -2566.23268 0.00000 DYNA PRESS> 0.00000 -2047.56674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947700 UPDECI: Nonbond update at step 947720 UPDECI: Nonbond update at step 947740 UPDECI: Nonbond update at step 947760 UPDECI: Nonbond update at step 947780 DYNA> 947800 1895.60000 -3777.51577 2058.07452 -5835.59029 301.63687 DYNA PROP> 21.28090 -3756.97947 2116.35959 20.53631 3641.74109 DYNA INTERN> 681.32792 978.34662 0.00000 365.10020 271.99384 DYNA EXTERN> -1797.83772 -3785.47255 0.00000 -2549.04860 0.00000 DYNA PRESS> 0.00000 -2427.82739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 947800 1895.60000 -3777.51577 2058.07452 -5835.59029 301.63687 DYNA PROP> 21.28090 -3756.00494 2116.35959 21.51083 3641.74109 DYNA INTERN> 681.32792 978.34662 0.00000 365.10020 271.99384 DYNA EXTERN> -1797.83772 -3785.47255 0.00000 -2549.04860 0.00000 DYNA PRESS> 0.00000 -2427.82739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947800 UPDECI: Nonbond update at step 947820 UPDECI: Nonbond update at step 947840 UPDECI: Nonbond update at step 947860 UPDECI: Nonbond update at step 947880 DYNA> 947900 1895.80000 -3775.52680 2054.64506 -5830.17186 301.13424 DYNA PROP> 21.23556 -3755.91070 2113.19391 19.61610 1766.56582 DYNA INTERN> 659.01745 977.81323 0.00000 355.30562 297.56109 DYNA EXTERN> -1825.74808 -3755.12861 0.00000 -2538.99256 0.00000 DYNA PRESS> 0.00000 -1177.71055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 947900 UPDECI: Nonbond update at step 947920 UPDECI: Nonbond update at step 947940 UPDECI: Nonbond update at step 947960 UPDECI: Nonbond update at step 947980 DYNA> 948000 1896.00000 -3774.50897 2043.26199 -5817.77096 299.46591 DYNA PROP> 21.57701 -3755.50215 2102.55563 19.00682 2564.44481 DYNA INTERN> 677.62821 991.41997 0.00000 359.98267 288.55488 DYNA EXTERN> -1833.41789 -3760.03725 0.00000 -2541.90155 0.00000 DYNA PRESS> 0.00000 -1709.62987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1896.00000 -3776.63901 2040.61609 -5817.25510 299.07812 AVER PROP> 21.22353 -3757.21747 2098.88209 19.42154 2115.70300 AVER INTERN> 669.32358 956.40716 0.00000 368.51051 300.88388 AVER EXTERN> -1824.33374 -3734.33426 0.00000 -2553.71223 0.00000 AVER PRESS> 0.00000 -1410.46866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1896.00000 1.49662 27.31754 28.06200 4.00373 FLUC PROP> 0.24809 1.00382 26.62226 1.29176 689.91946 FLUC INTERN> 18.52670 20.40744 0.00000 10.58323 11.92821 FLUC EXTERN> 20.20285 22.52977 0.00000 10.89786 0.00000 FLUC PRESS> 0.00000 459.94630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.25562583E-03 3.25562583E-03 E AT STEP 0 : -3758.8469 -3758.8469 CORR. COEFFICIENT : 0.93624403 0.93624403 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 948000 1896.00000 -3774.50897 2043.26199 -5817.77096 299.46591 DYNA PROP> 21.57701 -3749.95577 2102.55563 24.55320 2564.44481 DYNA INTERN> 677.62821 991.41997 0.00000 359.98267 288.55488 DYNA EXTERN> -1833.41789 -3760.03725 0.00000 -2541.90155 0.00000 DYNA PRESS> 0.00000 -1709.62987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948000 UPDECI: Nonbond update at step 948020 UPDECI: Nonbond update at step 948040 UPDECI: Nonbond update at step 948060 UPDECI: Nonbond update at step 948080 DYNA> 948100 1896.20000 -3774.94514 2047.95237 -5822.89752 300.15335 DYNA PROP> 21.19911 -3754.69297 2105.88272 20.25217 1379.87357 DYNA INTERN> 678.47176 939.52975 0.00000 375.59889 316.53799 DYNA EXTERN> -1875.25941 -3721.06604 0.00000 -2536.71045 0.00000 DYNA PRESS> 0.00000 -919.91571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948100 UPDECI: Nonbond update at step 948120 UPDECI: Nonbond update at step 948140 UPDECI: Nonbond update at step 948160 UPDECI: Nonbond update at step 948180 DYNA> 948200 1896.40000 -3771.48607 2031.64864 -5803.13471 297.76383 DYNA PROP> 21.75059 -3754.19078 2092.47033 17.29529 2110.38767 DYNA INTERN> 699.73813 945.56363 0.00000 361.96214 300.90904 DYNA EXTERN> -1856.82983 -3732.01796 0.00000 -2522.45986 0.00000 DYNA PRESS> 0.00000 -1406.92512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 948200 1896.40000 -3771.48607 2031.64864 -5803.13471 297.76383 DYNA PROP> 21.75059 -3755.13735 2092.47033 16.34872 2110.38767 DYNA INTERN> 699.73813 945.56363 0.00000 361.96214 300.90904 DYNA EXTERN> -1856.82983 -3732.01796 0.00000 -2522.45986 0.00000 DYNA PRESS> 0.00000 -1406.92512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948200 UPDECI: Nonbond update at step 948220 UPDECI: Nonbond update at step 948240 UPDECI: Nonbond update at step 948260 UPDECI: Nonbond update at step 948280 DYNA> 948300 1896.60000 -3774.26650 2066.13276 -5840.39926 302.81791 DYNA PROP> 21.19168 -3753.86084 2123.91165 20.40566 2094.51630 DYNA INTERN> 660.88456 938.86237 0.00000 356.93263 275.50294 DYNA EXTERN> -1844.22884 -3716.97045 0.00000 -2511.38247 0.00000 DYNA PRESS> 0.00000 -1396.34420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948300 UPDECI: Nonbond update at step 948320 UPDECI: Nonbond update at step 948340 UPDECI: Nonbond update at step 948360 UPDECI: Nonbond update at step 948380 DYNA> 948400 1896.80000 -3772.22731 2075.87375 -5848.10105 304.24558 DYNA PROP> 21.43396 -3753.51389 2135.07271 18.71342 3015.38318 DYNA INTERN> 686.90464 954.49536 0.00000 376.40801 292.27364 DYNA EXTERN> -1877.83560 -3763.63588 0.00000 -2516.71122 0.00000 DYNA PRESS> 0.00000 -2010.25546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 948400 1896.80000 -3772.22731 2075.87375 -5848.10105 304.24558 DYNA PROP> 21.43396 -3761.01831 2135.07271 11.20899 3015.38318 DYNA INTERN> 686.90464 954.49536 0.00000 376.40801 292.27364 DYNA EXTERN> -1877.83560 -3763.63588 0.00000 -2516.71122 0.00000 DYNA PRESS> 0.00000 -2010.25546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948400 UPDECI: Nonbond update at step 948420 UPDECI: Nonbond update at step 948440 UPDECI: Nonbond update at step 948460 UPDECI: Nonbond update at step 948480 DYNA> 948500 1897.00000 -3772.16280 2028.26201 -5800.42481 297.26747 DYNA PROP> 21.43069 -3754.12182 2087.58149 18.04099 1747.05840 DYNA INTERN> 678.88567 954.61120 0.00000 366.06180 292.24761 DYNA EXTERN> -1871.66430 -3704.56744 0.00000 -2515.99935 0.00000 DYNA PRESS> 0.00000 -1164.70560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948500 UPDECI: Nonbond update at step 948520 UPDECI: Nonbond update at step 948540 UPDECI: Nonbond update at step 948560 UPDECI: Nonbond update at step 948580 DYNA> 948600 1897.20000 -3772.94090 2026.78217 -5799.72307 297.05059 DYNA PROP> 21.67550 -3754.55168 2086.05919 18.38921 1857.14357 DYNA INTERN> 706.16317 934.65312 0.00000 358.77120 298.02372 DYNA EXTERN> -1847.55527 -3714.67536 0.00000 -2535.10363 0.00000 DYNA PRESS> 0.00000 -1238.09572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 948600 1897.20000 -3772.94090 2026.78217 -5799.72307 297.05059 DYNA PROP> 21.67550 -3757.24014 2086.05919 15.70075 1857.14357 DYNA INTERN> 706.16317 934.65312 0.00000 358.77120 298.02372 DYNA EXTERN> -1847.55527 -3714.67536 0.00000 -2535.10363 0.00000 DYNA PRESS> 0.00000 -1238.09572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948600 UPDECI: Nonbond update at step 948620 UPDECI: Nonbond update at step 948640 UPDECI: Nonbond update at step 948660 UPDECI: Nonbond update at step 948680 DYNA> 948700 1897.40000 -3775.66561 2066.22419 -5841.88980 302.83131 DYNA PROP> 21.30570 -3755.75708 2124.25096 19.90853 575.11701 DYNA INTERN> 648.66206 957.52446 0.00000 387.89519 282.36448 DYNA EXTERN> -1821.41654 -3739.97609 0.00000 -2556.94336 0.00000 DYNA PRESS> 0.00000 -383.41134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948700 UPDECI: Nonbond update at step 948720 UPDECI: Nonbond update at step 948740 UPDECI: Nonbond update at step 948760 UPDECI: Nonbond update at step 948780 DYNA> 948800 1897.60000 -3775.89979 2048.86012 -5824.75992 300.28639 DYNA PROP> 21.49969 -3756.27532 2108.05057 19.62448 3378.44161 DYNA INTERN> 680.36897 939.14355 0.00000 358.70547 298.71177 DYNA EXTERN> -1816.31511 -3718.41070 0.00000 -2566.96387 0.00000 DYNA PRESS> 0.00000 -2252.29441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 948800 1897.60000 -3775.89979 2048.86012 -5824.75992 300.28639 DYNA PROP> 21.49969 -3754.71067 2108.05057 21.18913 3378.44161 DYNA INTERN> 680.36897 939.14355 0.00000 358.70547 298.71177 DYNA EXTERN> -1816.31511 -3718.41070 0.00000 -2566.96387 0.00000 DYNA PRESS> 0.00000 -2252.29441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948800 UPDECI: Nonbond update at step 948820 UPDECI: Nonbond update at step 948840 UPDECI: Nonbond update at step 948860 UPDECI: Nonbond update at step 948880 DYNA> 948900 1897.80000 -3777.35261 2051.93866 -5829.29127 300.73759 DYNA PROP> 21.36868 -3756.64176 2110.08844 20.71085 1478.29487 DYNA INTERN> 693.89148 947.62730 0.00000 352.79640 304.78557 DYNA EXTERN> -1871.77403 -3691.70968 0.00000 -2564.90832 0.00000 DYNA PRESS> 0.00000 -985.52992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 948900 UPDECI: Nonbond update at step 948920 UPDECI: Nonbond update at step 948940 UPDECI: Nonbond update at step 948960 UPDECI: Nonbond update at step 948980 DYNA> 949000 1898.00000 -3774.13466 2025.64962 -5799.78428 296.88460 DYNA PROP> 21.97368 -3756.35256 2087.04888 17.78210 2085.86375 DYNA INTERN> 705.53255 899.34071 0.00000 374.39702 306.84554 DYNA EXTERN> -1832.46702 -3699.69654 0.00000 -2553.73655 0.00000 DYNA PRESS> 0.00000 -1390.57584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1898.00000 -3774.54836 2046.95290 -5821.50126 300.00686 AVER PROP> 21.34648 -3754.98308 2105.65801 19.56527 2079.62756 AVER INTERN> 674.96591 946.36248 0.00000 370.74147 299.14928 AVER EXTERN> -1852.21558 -3721.70161 0.00000 -2538.80319 0.00000 AVER PRESS> 0.00000 -1386.41838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1898.00000 1.66789 26.01771 26.68573 3.81323 FLUC PROP> 0.24836 1.08587 25.20969 1.30218 856.31881 FLUC INTERN> 19.32547 21.72698 0.00000 11.07299 11.86212 FLUC EXTERN> 23.65394 17.63131 0.00000 21.28331 0.00000 FLUC PRESS> 0.00000 570.87920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.65291850E-03 -2.65291850E-03 E AT STEP 0 : -3753.6553 -3753.6553 CORR. COEFFICIENT : -0.70527285 -0.70527285 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 949000 1898.00000 -3774.13466 2025.64962 -5799.78428 296.88460 DYNA PROP> 21.97368 -3755.69715 2087.04888 18.43750 2085.86375 DYNA INTERN> 705.53255 899.34071 0.00000 374.39702 306.84554 DYNA EXTERN> -1832.46702 -3699.69654 0.00000 -2553.73655 0.00000 DYNA PRESS> 0.00000 -1390.57584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949000 UPDECI: Nonbond update at step 949020 UPDECI: Nonbond update at step 949040 UPDECI: Nonbond update at step 949060 UPDECI: Nonbond update at step 949080 DYNA> 949100 1898.20000 -3775.58907 2082.17328 -5857.76235 305.16885 DYNA PROP> 21.32054 -3754.77889 2140.36742 20.81018 2013.60487 DYNA INTERN> 646.98960 964.73254 0.00000 361.87119 307.73901 DYNA EXTERN> -1861.63486 -3726.25242 0.00000 -2551.20742 0.00000 DYNA PRESS> 0.00000 -1342.40325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949100 UPDECI: Nonbond update at step 949120 UPDECI: Nonbond update at step 949140 UPDECI: Nonbond update at step 949160 UPDECI: Nonbond update at step 949180 DYNA> 949200 1898.40000 -3774.79514 2054.20692 -5829.00206 301.07003 DYNA PROP> 21.70365 -3755.11734 2113.99228 19.67780 1038.67480 DYNA INTERN> 673.95724 944.42959 0.00000 354.95648 302.68958 DYNA EXTERN> -1827.42116 -3727.62219 0.00000 -2549.99159 0.00000 DYNA PRESS> 0.00000 -692.44987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 949200 1898.40000 -3774.79514 2054.20692 -5829.00206 301.07003 DYNA PROP> 21.70365 -3752.17783 2113.99228 22.61730 1038.67480 DYNA INTERN> 673.95724 944.42959 0.00000 354.95648 302.68958 DYNA EXTERN> -1827.42116 -3727.62219 0.00000 -2549.99159 0.00000 DYNA PRESS> 0.00000 -692.44987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949200 UPDECI: Nonbond update at step 949220 UPDECI: Nonbond update at step 949240 UPDECI: Nonbond update at step 949260 UPDECI: Nonbond update at step 949280 DYNA> 949300 1898.60000 -3773.71114 2037.86657 -5811.57770 298.67514 DYNA PROP> 21.68285 -3755.04031 2098.45844 18.67083 3144.21807 DYNA INTERN> 692.54126 957.91569 0.00000 375.87315 288.72322 DYNA EXTERN> -1891.80202 -3672.77995 0.00000 -2562.04906 0.00000 DYNA PRESS> 0.00000 -2096.14538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949300 UPDECI: Nonbond update at step 949320 UPDECI: Nonbond update at step 949340 UPDECI: Nonbond update at step 949360 UPDECI: Nonbond update at step 949380 DYNA> 949400 1898.80000 -3772.93533 2031.48352 -5804.41885 297.73963 DYNA PROP> 21.87266 -3754.32836 2092.26972 18.60697 2187.94179 DYNA INTERN> 702.72060 944.78923 0.00000 383.32057 292.39433 DYNA EXTERN> -1852.12157 -3723.24368 0.00000 -2552.27833 0.00000 DYNA PRESS> 0.00000 -1458.62786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 949400 1898.80000 -3772.93533 2031.48352 -5804.41885 297.73963 DYNA PROP> 21.87266 -3743.93270 2092.26972 29.00263 2187.94179 DYNA INTERN> 702.72060 944.78923 0.00000 383.32057 292.39433 DYNA EXTERN> -1852.12157 -3723.24368 0.00000 -2552.27833 0.00000 DYNA PRESS> 0.00000 -1458.62786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949400 UPDECI: Nonbond update at step 949420 UPDECI: Nonbond update at step 949440 UPDECI: Nonbond update at step 949460 UPDECI: Nonbond update at step 949480 DYNA> 949500 1899.00000 -3774.45445 2064.01660 -5838.47105 302.50776 DYNA PROP> 21.34133 -3753.86679 2122.63622 20.58766 2444.35999 DYNA INTERN> 675.84263 922.23065 0.00000 373.43501 295.30707 DYNA EXTERN> -1832.53587 -3726.74256 0.00000 -2546.00798 0.00000 DYNA PRESS> 0.00000 -1629.57332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949500 UPDECI: Nonbond update at step 949520 UPDECI: Nonbond update at step 949540 UPDECI: Nonbond update at step 949560 UPDECI: Nonbond update at step 949580 DYNA> 949600 1899.20000 -3774.94482 2084.34174 -5859.28656 305.48667 DYNA PROP> 21.19923 -3753.35152 2142.17793 21.59330 1510.09477 DYNA INTERN> 661.81939 942.59126 0.00000 371.93375 303.46938 DYNA EXTERN> -1885.22328 -3715.90643 0.00000 -2537.97062 0.00000 DYNA PRESS> 0.00000 -1006.72985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 949600 1899.20000 -3774.94482 2084.34174 -5859.28656 305.48667 DYNA PROP> 21.19923 -3761.74270 2142.17793 13.20212 1510.09477 DYNA INTERN> 661.81939 942.59126 0.00000 371.93375 303.46938 DYNA EXTERN> -1885.22328 -3715.90643 0.00000 -2537.97062 0.00000 DYNA PRESS> 0.00000 -1006.72985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949600 UPDECI: Nonbond update at step 949620 UPDECI: Nonbond update at step 949640 UPDECI: Nonbond update at step 949660 UPDECI: Nonbond update at step 949680 DYNA> 949700 1899.40000 -3771.82506 2059.84730 -5831.67236 301.89670 DYNA PROP> 21.73867 -3753.47730 2120.50153 18.34777 1069.17034 DYNA INTERN> 674.66114 916.40810 0.00000 359.72958 301.35450 DYNA EXTERN> -1818.45589 -3730.49175 0.00000 -2534.87804 0.00000 DYNA PRESS> 0.00000 -712.78022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949700 UPDECI: Nonbond update at step 949720 UPDECI: Nonbond update at step 949740 UPDECI: Nonbond update at step 949760 UPDECI: Nonbond update at step 949780 DYNA> 949800 1899.60000 -3775.20873 2068.25470 -5843.46343 303.12891 DYNA PROP> 21.22401 -3754.46771 2126.68937 20.74102 2937.25523 DYNA INTERN> 671.63992 937.94380 0.00000 391.84580 292.21268 DYNA EXTERN> -1886.21615 -3690.90185 0.00000 -2559.98764 0.00000 DYNA PRESS> 0.00000 -1958.17015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 949800 1899.60000 -3775.20873 2068.25470 -5843.46343 303.12891 DYNA PROP> 21.22401 -3757.65306 2126.68937 17.55567 2937.25523 DYNA INTERN> 671.63992 937.94380 0.00000 391.84580 292.21268 DYNA EXTERN> -1886.21615 -3690.90185 0.00000 -2559.98764 0.00000 DYNA PRESS> 0.00000 -1958.17015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949800 UPDECI: Nonbond update at step 949820 UPDECI: Nonbond update at step 949840 UPDECI: Nonbond update at step 949860 UPDECI: Nonbond update at step 949880 DYNA> 949900 1899.80000 -3771.48407 2040.02929 -5811.51336 298.99212 DYNA PROP> 21.70176 -3754.13932 2101.38438 17.34475 1893.89360 DYNA INTERN> 673.12419 993.15247 0.00000 362.82161 300.25873 DYNA EXTERN> -1866.19713 -3718.59761 0.00000 -2556.07564 0.00000 DYNA PRESS> 0.00000 -1262.59573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 949900 UPDECI: Nonbond update at step 949920 UPDECI: Nonbond update at step 949940 UPDECI: Nonbond update at step 949960 UPDECI: Nonbond update at step 949980 DYNA> 950000 1900.00000 -3774.11143 2080.01240 -5854.12382 304.85215 DYNA PROP> 21.05083 -3753.11805 2137.57860 20.99338 1401.89478 DYNA INTERN> 641.39509 911.68494 0.00000 382.07260 311.57791 DYNA EXTERN> -1868.58030 -3696.44331 0.00000 -2535.83075 0.00000 DYNA PRESS> 0.00000 -934.59652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1900.00000 -3774.19548 2048.35899 -5822.55447 300.21294 AVER PROP> 21.49915 -3754.37949 2107.79429 19.81599 2140.42311 AVER INTERN> 679.62560 941.15538 0.00000 370.28517 301.05885 AVER EXTERN> -1850.60369 -3716.11979 0.00000 -2547.95598 0.00000 AVER PRESS> 0.00000 -1426.94874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1900.00000 1.37856 25.68366 26.43807 3.76427 FLUC PROP> 0.23872 0.67188 24.92094 1.30277 645.86803 FLUC INTERN> 18.38480 20.41550 0.00000 11.75212 10.97027 FLUC EXTERN> 20.95166 22.07545 0.00000 8.57008 0.00000 FLUC PRESS> 0.00000 430.57869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77867004E-03 1.77867004E-03 E AT STEP 0 : -3755.2697 -3755.2697 CORR. COEFFICIENT : 0.76420783 0.76420783 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 950000 1900.00000 -3774.11143 2080.01240 -5854.12382 304.85215 DYNA PROP> 21.05083 -3748.09921 2137.57860 26.01221 1401.89478 DYNA INTERN> 641.39509 911.68494 0.00000 382.07260 311.57791 DYNA EXTERN> -1868.58030 -3696.44331 0.00000 -2535.83075 0.00000 DYNA PRESS> 0.00000 -934.59652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950000 UPDECI: Nonbond update at step 950020 UPDECI: Nonbond update at step 950040 UPDECI: Nonbond update at step 950060 UPDECI: Nonbond update at step 950080 DYNA> 950100 1900.20000 -3771.96725 2014.85122 -5786.81847 295.30195 DYNA PROP> 21.31007 -3752.58897 2073.63295 19.37828 1184.53646 DYNA INTERN> 678.33676 950.59483 0.00000 374.91362 314.69439 DYNA EXTERN> -1843.97915 -3736.11640 0.00000 -2525.26251 0.00000 DYNA PRESS> 0.00000 -789.69098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950100 UPDECI: Nonbond update at step 950120 UPDECI: Nonbond update at step 950140 UPDECI: Nonbond update at step 950160 UPDECI: Nonbond update at step 950180 DYNA> 950200 1900.40000 -3771.63801 2062.49252 -5834.13052 302.28439 DYNA PROP> 21.50098 -3752.34701 2121.76124 19.29100 3381.50786 DYNA INTERN> 682.76482 952.11144 0.00000 374.45069 280.52785 DYNA EXTERN> -1886.34300 -3694.92506 0.00000 -2542.71726 0.00000 DYNA PRESS> 0.00000 -2254.33857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 950200 1900.40000 -3771.63801 2062.49252 -5834.13052 302.28439 DYNA PROP> 21.50098 -3746.55675 2121.76124 25.08125 3381.50786 DYNA INTERN> 682.76482 952.11144 0.00000 374.45069 280.52785 DYNA EXTERN> -1886.34300 -3694.92506 0.00000 -2542.71726 0.00000 DYNA PRESS> 0.00000 -2254.33857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950200 UPDECI: Nonbond update at step 950220 UPDECI: Nonbond update at step 950240 UPDECI: Nonbond update at step 950260 UPDECI: Nonbond update at step 950280 DYNA> 950300 1900.60000 -3772.54704 2008.52830 -5781.07534 294.37525 DYNA PROP> 21.54270 -3752.98200 2068.05293 19.56504 1956.20449 DYNA INTERN> 690.50019 958.09868 0.00000 365.96138 311.20541 DYNA EXTERN> -1859.80444 -3723.88380 0.00000 -2523.15277 0.00000 DYNA PRESS> 0.00000 -1304.13633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950300 UPDECI: Nonbond update at step 950320 UPDECI: Nonbond update at step 950340 UPDECI: Nonbond update at step 950360 UPDECI: Nonbond update at step 950380 DYNA> 950400 1900.80000 -3771.07861 2004.52882 -5775.60742 293.78907 DYNA PROP> 21.64316 -3752.57497 2064.56232 18.50364 2797.78404 DYNA INTERN> 713.79903 958.66114 0.00000 357.63766 316.07624 DYNA EXTERN> -1865.72608 -3734.37381 0.00000 -2521.68159 0.00000 DYNA PRESS> 0.00000 -1865.18936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 950400 1900.80000 -3771.07861 2004.52882 -5775.60742 293.78907 DYNA PROP> 21.64316 -3749.16470 2064.56232 21.91390 2797.78404 DYNA INTERN> 713.79903 958.66114 0.00000 357.63766 316.07624 DYNA EXTERN> -1865.72608 -3734.37381 0.00000 -2521.68159 0.00000 DYNA PRESS> 0.00000 -1865.18936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950400 UPDECI: Nonbond update at step 950420 UPDECI: Nonbond update at step 950440 UPDECI: Nonbond update at step 950460 UPDECI: Nonbond update at step 950480 DYNA> 950500 1901.00000 -3771.04977 2012.47100 -5783.52077 294.95310 DYNA PROP> 21.51093 -3752.12101 2071.85516 18.92876 3424.81299 DYNA INTERN> 708.65414 940.30101 0.00000 385.60472 308.44981 DYNA EXTERN> -1873.57547 -3721.92503 0.00000 -2531.02995 0.00000 DYNA PRESS> 0.00000 -2283.20866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950500 UPDECI: Nonbond update at step 950520 UPDECI: Nonbond update at step 950540 UPDECI: Nonbond update at step 950560 UPDECI: Nonbond update at step 950580 DYNA> 950600 1901.20000 -3770.72840 2055.97000 -5826.69839 301.32843 DYNA PROP> 21.53137 -3751.70094 2115.36288 19.02746 913.80179 DYNA INTERN> 680.46334 974.51366 0.00000 367.35851 289.52225 DYNA EXTERN> -1882.13682 -3750.16146 0.00000 -2506.25786 0.00000 DYNA PRESS> 0.00000 -609.20120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 950600 1901.20000 -3770.72840 2055.97000 -5826.69839 301.32843 DYNA PROP> 21.53137 -3753.81830 2115.36288 16.91009 913.80179 DYNA INTERN> 680.46334 974.51366 0.00000 367.35851 289.52225 DYNA EXTERN> -1882.13682 -3750.16146 0.00000 -2506.25786 0.00000 DYNA PRESS> 0.00000 -609.20120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950600 UPDECI: Nonbond update at step 950620 UPDECI: Nonbond update at step 950640 UPDECI: Nonbond update at step 950660 UPDECI: Nonbond update at step 950680 DYNA> 950700 1901.40000 -3772.00399 2044.94698 -5816.95097 299.71287 DYNA PROP> 21.41826 -3752.04993 2103.52684 19.95406 1984.31676 DYNA INTERN> 684.70589 960.39617 0.00000 367.65852 303.82366 DYNA EXTERN> -1898.94011 -3720.07469 0.00000 -2514.52041 0.00000 DYNA PRESS> 0.00000 -1322.87784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950700 UPDECI: Nonbond update at step 950720 UPDECI: Nonbond update at step 950740 UPDECI: Nonbond update at step 950760 UPDECI: Nonbond update at step 950780 DYNA> 950800 1901.60000 -3772.75661 2033.74768 -5806.50429 298.07147 DYNA PROP> 21.54243 -3752.95686 2092.69156 19.79974 1724.13462 DYNA INTERN> 661.29624 946.41264 0.00000 384.89348 329.58716 DYNA EXTERN> -1887.72974 -3699.66236 0.00000 -2541.30171 0.00000 DYNA PRESS> 0.00000 -1149.42308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 950800 1901.60000 -3772.75661 2033.74768 -5806.50429 298.07147 DYNA PROP> 21.54243 -3750.31768 2092.69156 22.43893 1724.13462 DYNA INTERN> 661.29624 946.41264 0.00000 384.89348 329.58716 DYNA EXTERN> -1887.72974 -3699.66236 0.00000 -2541.30171 0.00000 DYNA PRESS> 0.00000 -1149.42308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950800 UPDECI: Nonbond update at step 950820 UPDECI: Nonbond update at step 950840 UPDECI: Nonbond update at step 950860 UPDECI: Nonbond update at step 950880 DYNA> 950900 1901.80000 -3772.57609 2041.20905 -5813.78513 299.16503 DYNA PROP> 21.53291 -3753.21370 2100.72630 19.36239 3078.31020 DYNA INTERN> 681.43453 924.53814 0.00000 381.90717 319.23308 DYNA EXTERN> -1882.37757 -3685.27721 0.00000 -2553.24327 0.00000 DYNA PRESS> 0.00000 -2052.20680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 950900 UPDECI: Nonbond update at step 950920 UPDECI: Nonbond update at step 950940 UPDECI: Nonbond update at step 950960 UPDECI: Nonbond update at step 950980 DYNA> 951000 1902.00000 -3771.64916 2025.41901 -5797.06817 296.85080 DYNA PROP> 21.73982 -3752.52087 2085.62047 19.12829 1319.23409 DYNA INTERN> 689.50579 941.99226 0.00000 361.23008 317.17602 DYNA EXTERN> -1838.00846 -3734.35530 0.00000 -2534.60856 0.00000 DYNA PRESS> 0.00000 -879.48939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1902.00000 -3772.12824 2044.12675 -5816.25500 299.59265 AVER PROP> 21.41202 -3752.46288 2103.13367 19.66536 2074.24204 AVER INTERN> 677.68421 946.50022 0.00000 372.36396 304.95485 AVER EXTERN> -1865.79896 -3724.84350 0.00000 -2527.11578 0.00000 AVER PRESS> 0.00000 -1382.82802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1902.00000 1.13489 25.55864 26.13651 3.74594 FLUC PROP> 0.21683 0.50545 24.96161 1.10147 715.77955 FLUC INTERN> 18.15312 20.29026 0.00000 12.96938 12.78532 FLUC EXTERN> 21.58452 18.36173 0.00000 12.84149 0.00000 FLUC PRESS> 0.00000 477.18637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.93414690E-05 -4.93414690E-05 E AT STEP 0 : -3752.4382 -3752.4382 CORR. COEFFICIENT : -2.81798959E-02 -2.81798959E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 951000 1902.00000 -3771.64916 2025.41901 -5797.06817 296.85080 DYNA PROP> 21.73982 -3750.49345 2085.62047 21.15571 1319.23409 DYNA INTERN> 689.50579 941.99226 0.00000 361.23008 317.17602 DYNA EXTERN> -1838.00846 -3734.35530 0.00000 -2534.60856 0.00000 DYNA PRESS> 0.00000 -879.48939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951000 UPDECI: Nonbond update at step 951020 UPDECI: Nonbond update at step 951040 UPDECI: Nonbond update at step 951060 UPDECI: Nonbond update at step 951080 DYNA> 951100 1902.20000 -3769.84970 2001.34210 -5771.19180 293.32202 DYNA PROP> 21.67078 -3752.16396 2062.71625 17.68574 2766.57303 DYNA INTERN> 694.22987 961.33818 0.00000 379.41040 289.91655 DYNA EXTERN> -1828.14976 -3742.57619 0.00000 -2525.36085 0.00000 DYNA PRESS> 0.00000 -1844.38202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951100 UPDECI: Nonbond update at step 951120 UPDECI: Nonbond update at step 951140 UPDECI: Nonbond update at step 951160 UPDECI: Nonbond update at step 951180 DYNA> 951200 1902.40000 -3771.77155 2034.41206 -5806.18361 298.16884 DYNA PROP> 21.36387 -3752.26899 2093.36384 19.50256 2066.90338 DYNA INTERN> 681.52475 942.62383 0.00000 366.34815 284.82643 DYNA EXTERN> -1855.37464 -3679.18945 0.00000 -2546.94270 0.00000 DYNA PRESS> 0.00000 -1377.93559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 951200 1902.40000 -3771.77155 2034.41206 -5806.18361 298.16884 DYNA PROP> 21.36387 -3756.01552 2093.36384 15.75603 2066.90338 DYNA INTERN> 681.52475 942.62383 0.00000 366.34815 284.82643 DYNA EXTERN> -1855.37464 -3679.18945 0.00000 -2546.94270 0.00000 DYNA PRESS> 0.00000 -1377.93559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951200 UPDECI: Nonbond update at step 951220 UPDECI: Nonbond update at step 951240 UPDECI: Nonbond update at step 951260 UPDECI: Nonbond update at step 951280 DYNA> 951300 1902.60000 -3771.62765 2032.23724 -5803.86489 297.85009 DYNA PROP> 21.39176 -3753.04603 2092.00972 18.58162 1587.69204 DYNA INTERN> 670.33297 974.08428 0.00000 366.37505 307.80908 DYNA EXTERN> -1853.74470 -3710.87950 0.00000 -2557.84207 0.00000 DYNA PRESS> 0.00000 -1058.46136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951300 UPDECI: Nonbond update at step 951320 UPDECI: Nonbond update at step 951340 UPDECI: Nonbond update at step 951360 UPDECI: Nonbond update at step 951380 DYNA> 951400 1902.80000 -3773.33158 2023.63685 -5796.96843 296.58960 DYNA PROP> 21.29632 -3752.86485 2082.46547 20.46673 2438.59817 DYNA INTERN> 687.96531 922.78706 0.00000 377.77236 295.25473 DYNA EXTERN> -1838.38189 -3702.72966 0.00000 -2539.63634 0.00000 DYNA PRESS> 0.00000 -1625.73211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 951400 1902.80000 -3773.33158 2023.63685 -5796.96843 296.58960 DYNA PROP> 21.29632 -3751.43793 2082.46547 21.89366 2438.59817 DYNA INTERN> 687.96531 922.78706 0.00000 377.77236 295.25473 DYNA EXTERN> -1838.38189 -3702.72966 0.00000 -2539.63634 0.00000 DYNA PRESS> 0.00000 -1625.73211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951400 UPDECI: Nonbond update at step 951420 UPDECI: Nonbond update at step 951440 UPDECI: Nonbond update at step 951460 UPDECI: Nonbond update at step 951480 DYNA> 951500 1903.00000 -3772.60854 2034.87277 -5807.48131 298.23636 DYNA PROP> 21.40473 -3752.81421 2094.41247 19.79432 2881.20123 DYNA INTERN> 699.27260 932.60828 0.00000 384.32717 289.89966 DYNA EXTERN> -1836.68509 -3736.74798 0.00000 -2540.15595 0.00000 DYNA PRESS> 0.00000 -1920.80082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951500 UPDECI: Nonbond update at step 951520 UPDECI: Nonbond update at step 951540 UPDECI: Nonbond update at step 951560 UPDECI: Nonbond update at step 951580 DYNA> 951600 1903.20000 -3772.27243 2015.64213 -5787.91456 295.41787 DYNA PROP> 21.54849 -3752.68861 2075.20896 19.58382 2315.47087 DYNA INTERN> 668.83810 937.08941 0.00000 371.10474 327.86243 DYNA EXTERN> -1840.83709 -3718.91295 0.00000 -2533.05919 0.00000 DYNA PRESS> 0.00000 -1543.64724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 951600 1903.20000 -3772.27243 2015.64213 -5787.91456 295.41787 DYNA PROP> 21.54849 -3752.88294 2075.20896 19.38949 2315.47087 DYNA INTERN> 668.83810 937.08941 0.00000 371.10474 327.86243 DYNA EXTERN> -1840.83709 -3718.91295 0.00000 -2533.05919 0.00000 DYNA PRESS> 0.00000 -1543.64724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951600 UPDECI: Nonbond update at step 951620 UPDECI: Nonbond update at step 951640 UPDECI: Nonbond update at step 951660 UPDECI: Nonbond update at step 951680 DYNA> 951700 1903.40000 -3773.70931 2059.41686 -5833.12617 301.83361 DYNA PROP> 21.15391 -3752.63746 2117.77924 21.07185 2757.56115 DYNA INTERN> 684.42906 941.98302 0.00000 387.78599 298.01090 DYNA EXTERN> -1879.18152 -3739.36233 0.00000 -2526.79130 0.00000 DYNA PRESS> 0.00000 -1838.37410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951700 UPDECI: Nonbond update at step 951720 UPDECI: Nonbond update at step 951740 UPDECI: Nonbond update at step 951760 UPDECI: Nonbond update at step 951780 DYNA> 951800 1903.60000 -3772.81499 2023.81723 -5796.63221 296.61603 DYNA PROP> 21.51884 -3752.10667 2082.79059 20.70832 2252.31115 DYNA INTERN> 712.05214 927.08317 0.00000 383.75427 295.99934 DYNA EXTERN> -1816.14873 -3786.96093 0.00000 -2512.41148 0.00000 DYNA PRESS> 0.00000 -1501.54076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 951800 1903.60000 -3772.81499 2023.81723 -5796.63221 296.61603 DYNA PROP> 21.51884 -3750.69724 2082.79059 22.11775 2252.31115 DYNA INTERN> 712.05214 927.08317 0.00000 383.75427 295.99934 DYNA EXTERN> -1816.14873 -3786.96093 0.00000 -2512.41148 0.00000 DYNA PRESS> 0.00000 -1501.54076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951800 UPDECI: Nonbond update at step 951820 UPDECI: Nonbond update at step 951840 UPDECI: Nonbond update at step 951860 UPDECI: Nonbond update at step 951880 DYNA> 951900 1903.80000 -3773.70644 2056.77492 -5830.48136 301.44640 DYNA PROP> 21.38105 -3752.27729 2115.13832 21.42915 2095.59372 DYNA INTERN> 675.11995 919.16812 0.00000 363.55530 323.19680 DYNA EXTERN> -1847.51426 -3711.30792 0.00000 -2552.69934 0.00000 DYNA PRESS> 0.00000 -1397.06248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 951900 UPDECI: Nonbond update at step 951920 UPDECI: Nonbond update at step 951940 UPDECI: Nonbond update at step 951960 UPDECI: Nonbond update at step 951980 DYNA> 952000 1904.00000 -3772.17281 2056.75590 -5828.92871 301.44361 DYNA PROP> 21.40260 -3752.15308 2115.47093 20.01973 1406.65531 DYNA INTERN> 672.95777 906.57779 0.00000 364.35852 301.99846 DYNA EXTERN> -1843.97616 -3664.43798 0.00000 -2566.40709 0.00000 DYNA PRESS> 0.00000 -937.77020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1904.00000 -3772.27022 2041.55162 -5813.82184 299.21524 AVER PROP> 21.43256 -3752.47929 2100.90977 19.79093 2057.31630 AVER INTERN> 677.84114 945.23996 0.00000 372.85957 300.60033 AVER EXTERN> -1850.65675 -3720.88348 0.00000 -2538.82261 0.00000 AVER PRESS> 0.00000 -1371.54420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1904.00000 1.22910 24.07598 24.87229 3.52864 FLUC PROP> 0.23908 0.38851 23.35716 1.29314 683.99939 FLUC INTERN> 17.54723 21.15364 0.00000 11.31314 11.39257 FLUC EXTERN> 17.96013 24.07230 0.00000 14.59318 0.00000 FLUC PRESS> 0.00000 455.99959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.00340931E-05 -8.00340931E-05 E AT STEP 0 : -3752.4392 -3752.4392 CORR. COEFFICIENT : -5.94685507E-02 -5.94685507E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 952000 1904.00000 -3772.17281 2056.75590 -5828.92871 301.44361 DYNA PROP> 21.40260 -3738.87841 2115.47093 33.29440 1406.65531 DYNA INTERN> 672.95777 906.57779 0.00000 364.35852 301.99846 DYNA EXTERN> -1843.97616 -3664.43798 0.00000 -2566.40709 0.00000 DYNA PRESS> 0.00000 -937.77020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952000 UPDECI: Nonbond update at step 952020 UPDECI: Nonbond update at step 952040 UPDECI: Nonbond update at step 952060 UPDECI: Nonbond update at step 952080 DYNA> 952100 1904.20000 -3773.08348 2073.68002 -5846.76350 303.92406 DYNA PROP> 21.53180 -3752.63445 2132.38161 20.44904 2561.73046 DYNA INTERN> 689.12489 919.84140 0.00000 335.56841 298.19770 DYNA EXTERN> -1793.23585 -3727.07420 0.00000 -2569.18584 0.00000 DYNA PRESS> 0.00000 -1707.82031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952100 UPDECI: Nonbond update at step 952120 UPDECI: Nonbond update at step 952140 UPDECI: Nonbond update at step 952160 UPDECI: Nonbond update at step 952180 DYNA> 952200 1904.40000 -3772.28015 2011.18161 -5783.46176 294.76413 DYNA PROP> 21.75983 -3753.42623 2072.04420 18.85391 2272.31292 DYNA INTERN> 708.44390 930.28813 0.00000 377.39350 308.42981 DYNA EXTERN> -1831.43557 -3699.19484 0.00000 -2577.38670 0.00000 DYNA PRESS> 0.00000 -1514.87528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 952200 1904.40000 -3772.28015 2011.18161 -5783.46176 294.76413 DYNA PROP> 21.75983 -3752.44752 2072.04420 19.83262 2272.31292 DYNA INTERN> 708.44390 930.28813 0.00000 377.39350 308.42981 DYNA EXTERN> -1831.43557 -3699.19484 0.00000 -2577.38670 0.00000 DYNA PRESS> 0.00000 -1514.87528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952200 UPDECI: Nonbond update at step 952220 UPDECI: Nonbond update at step 952240 UPDECI: Nonbond update at step 952260 UPDECI: Nonbond update at step 952280 DYNA> 952300 1904.60000 -3771.90298 2029.86739 -5801.77037 297.50276 DYNA PROP> 21.81701 -3753.43771 2090.76171 18.46527 2982.55539 DYNA INTERN> 698.01447 936.35415 0.00000 349.96594 296.81642 DYNA EXTERN> -1799.90898 -3705.63354 0.00000 -2577.37882 0.00000 DYNA PRESS> 0.00000 -1988.37026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952300 UPDECI: Nonbond update at step 952320 UPDECI: Nonbond update at step 952340 UPDECI: Nonbond update at step 952360 UPDECI: Nonbond update at step 952380 DYNA> 952400 1904.80000 -3771.69961 2029.25962 -5800.95923 297.41369 DYNA PROP> 21.57265 -3751.95277 2088.20872 19.74684 2496.52636 DYNA INTERN> 694.68909 936.93879 0.00000 387.32170 312.13207 DYNA EXTERN> -1848.45375 -3726.02671 0.00000 -2557.56042 0.00000 DYNA PRESS> 0.00000 -1664.35091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 952400 1904.80000 -3771.69961 2029.25962 -5800.95923 297.41369 DYNA PROP> 21.57265 -3758.36950 2088.20872 13.33010 2496.52636 DYNA INTERN> 694.68909 936.93879 0.00000 387.32170 312.13207 DYNA EXTERN> -1848.45375 -3726.02671 0.00000 -2557.56042 0.00000 DYNA PRESS> 0.00000 -1664.35091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952400 UPDECI: Nonbond update at step 952420 UPDECI: Nonbond update at step 952440 UPDECI: Nonbond update at step 952460 UPDECI: Nonbond update at step 952480 DYNA> 952500 1905.00000 -3770.17969 2008.14531 -5778.32499 294.31912 DYNA PROP> 21.71144 -3751.85307 2068.84795 18.32662 2506.01358 DYNA INTERN> 727.31831 921.12336 0.00000 390.59405 304.14203 DYNA EXTERN> -1855.22312 -3708.92254 0.00000 -2557.35708 0.00000 DYNA PRESS> 0.00000 -1670.67572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952500 UPDECI: Nonbond update at step 952520 UPDECI: Nonbond update at step 952540 UPDECI: Nonbond update at step 952560 UPDECI: Nonbond update at step 952580 DYNA> 952600 1905.20000 -3770.65417 2046.47869 -5817.13286 299.93736 DYNA PROP> 21.39704 -3751.04777 2105.87181 19.60639 1949.52877 DYNA INTERN> 681.01779 938.50319 0.00000 374.45065 295.65614 DYNA EXTERN> -1839.20728 -3715.88592 0.00000 -2551.66741 0.00000 DYNA PRESS> 0.00000 -1299.68584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 952600 1905.20000 -3770.65417 2046.47869 -5817.13286 299.93736 DYNA PROP> 21.39704 -3749.43439 2105.87181 21.21978 1949.52877 DYNA INTERN> 681.01779 938.50319 0.00000 374.45065 295.65614 DYNA EXTERN> -1839.20728 -3715.88592 0.00000 -2551.66741 0.00000 DYNA PRESS> 0.00000 -1299.68584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952600 UPDECI: Nonbond update at step 952620 UPDECI: Nonbond update at step 952640 UPDECI: Nonbond update at step 952660 UPDECI: Nonbond update at step 952680 DYNA> 952700 1905.40000 -3770.87051 2026.85040 -5797.72091 297.06058 DYNA PROP> 21.47458 -3750.91413 2085.95996 19.95638 2886.32574 DYNA INTERN> 692.78700 910.22187 0.00000 387.05117 310.62087 DYNA EXTERN> -1833.58495 -3708.65236 0.00000 -2556.16450 0.00000 DYNA PRESS> 0.00000 -1924.21716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952700 UPDECI: Nonbond update at step 952720 UPDECI: Nonbond update at step 952740 UPDECI: Nonbond update at step 952760 UPDECI: Nonbond update at step 952780 DYNA> 952800 1905.60000 -3771.85387 2063.84059 -5835.69445 302.48197 DYNA PROP> 21.21673 -3750.52705 2121.56473 21.32682 919.23590 DYNA INTERN> 641.81275 940.20885 0.00000 378.34460 305.52365 DYNA EXTERN> -1894.27215 -3655.07508 0.00000 -2552.23708 0.00000 DYNA PRESS> 0.00000 -612.82393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 952800 1905.60000 -3771.85387 2063.84059 -5835.69445 302.48197 DYNA PROP> 21.21673 -3751.19456 2121.56473 20.65930 919.23590 DYNA INTERN> 641.81275 940.20885 0.00000 378.34460 305.52365 DYNA EXTERN> -1894.27215 -3655.07508 0.00000 -2552.23708 0.00000 DYNA PRESS> 0.00000 -612.82393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952800 UPDECI: Nonbond update at step 952820 UPDECI: Nonbond update at step 952840 UPDECI: Nonbond update at step 952860 UPDECI: Nonbond update at step 952880 DYNA> 952900 1905.80000 -3770.93282 1989.08393 -5760.01676 291.52543 DYNA PROP> 21.36624 -3750.46939 2047.58350 20.46344 525.86217 DYNA INTERN> 663.07837 960.38098 0.00000 389.83189 290.99625 DYNA EXTERN> -1815.34908 -3703.75219 0.00000 -2545.20298 0.00000 DYNA PRESS> 0.00000 -350.57478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 952900 UPDECI: Nonbond update at step 952920 UPDECI: Nonbond update at step 952940 UPDECI: Nonbond update at step 952960 UPDECI: Nonbond update at step 952980 DYNA> 953000 1906.00000 -3769.63951 2071.00739 -5840.64691 303.53235 DYNA PROP> 21.74147 -3750.55964 2130.98838 19.07987 1425.96449 DYNA INTERN> 681.37387 895.55769 0.00000 375.32384 307.91206 DYNA EXTERN> -1858.01139 -3705.13516 0.00000 -2537.66783 0.00000 DYNA PRESS> 0.00000 -950.64299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1906.00000 -3771.44302 2031.69064 -5803.13366 297.76998 AVER PROP> 21.46146 -3751.65501 2091.07583 19.78801 2125.94566 AVER INTERN> 677.90459 937.41658 0.00000 375.69129 300.70851 AVER EXTERN> -1838.62082 -3696.65917 0.00000 -2559.57464 0.00000 AVER PRESS> 0.00000 -1417.29711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1906.00000 1.54425 25.78296 26.51645 3.77882 FLUC PROP> 0.22767 1.01842 25.11560 1.22369 801.57659 FLUC INTERN> 18.93885 18.59663 0.00000 16.25395 10.84215 FLUC EXTERN> 25.06394 20.63254 0.00000 12.43360 0.00000 FLUC PRESS> 0.00000 534.38439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.18961092E-03 3.18961092E-03 E AT STEP 0 : -3753.2514 -3753.2514 CORR. COEFFICIENT : 0.90411089 0.90411089 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 953000 1906.00000 -3769.63951 2071.00739 -5840.64691 303.53235 DYNA PROP> 21.74147 -3753.29010 2130.98838 16.34941 1425.96449 DYNA INTERN> 681.37387 895.55769 0.00000 375.32384 307.91206 DYNA EXTERN> -1858.01139 -3705.13516 0.00000 -2537.66783 0.00000 DYNA PRESS> 0.00000 -950.64299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953000 UPDECI: Nonbond update at step 953020 UPDECI: Nonbond update at step 953040 UPDECI: Nonbond update at step 953060 UPDECI: Nonbond update at step 953080 DYNA> 953100 1906.20000 -3770.02596 2042.12487 -5812.15083 299.29925 DYNA PROP> 21.39774 -3750.03474 2100.87358 19.99122 2537.99881 DYNA INTERN> 677.01250 934.67209 0.00000 381.07747 307.75283 DYNA EXTERN> -1846.94315 -3734.81608 0.00000 -2530.90649 0.00000 DYNA PRESS> 0.00000 -1691.99921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953100 UPDECI: Nonbond update at step 953120 UPDECI: Nonbond update at step 953140 UPDECI: Nonbond update at step 953160 UPDECI: Nonbond update at step 953180 DYNA> 953200 1906.40000 -3769.33328 2041.83228 -5811.16555 299.25637 DYNA PROP> 21.28512 -3749.68607 2100.17598 19.64721 962.16439 DYNA INTERN> 646.25402 925.81553 0.00000 386.15885 323.07708 DYNA EXTERN> -1836.47833 -3731.19605 0.00000 -2524.79667 0.00000 DYNA PRESS> 0.00000 -641.44293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 953200 1906.40000 -3769.33328 2041.83228 -5811.16555 299.25637 DYNA PROP> 21.28512 -3754.07072 2100.17598 15.26256 962.16439 DYNA INTERN> 646.25402 925.81553 0.00000 386.15885 323.07708 DYNA EXTERN> -1836.47833 -3731.19605 0.00000 -2524.79667 0.00000 DYNA PRESS> 0.00000 -641.44293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953200 UPDECI: Nonbond update at step 953220 UPDECI: Nonbond update at step 953240 UPDECI: Nonbond update at step 953260 UPDECI: Nonbond update at step 953280 DYNA> 953300 1906.60000 -3768.21792 2024.10685 -5792.32477 296.65848 DYNA PROP> 21.47494 -3751.01103 2084.16368 17.20689 2768.68235 DYNA INTERN> 695.23492 923.18916 0.00000 400.87631 288.05000 DYNA EXTERN> -1835.46855 -3730.14709 0.00000 -2534.05953 0.00000 DYNA PRESS> 0.00000 -1845.78823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953300 UPDECI: Nonbond update at step 953320 UPDECI: Nonbond update at step 953340 UPDECI: Nonbond update at step 953360 UPDECI: Nonbond update at step 953380 DYNA> 953400 1906.80000 -3772.58121 2071.31089 -5843.89211 303.57683 DYNA PROP> 20.62587 -3750.21242 2126.87700 22.36879 1802.34114 DYNA INTERN> 646.67429 974.17317 0.00000 378.33765 280.68776 DYNA EXTERN> -1864.13927 -3720.13107 0.00000 -2539.49464 0.00000 DYNA PRESS> 0.00000 -1201.56076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 953400 1906.80000 -3772.58121 2071.31089 -5843.89211 303.57683 DYNA PROP> 20.62587 -3750.08163 2126.87700 22.49958 1802.34114 DYNA INTERN> 646.67429 974.17317 0.00000 378.33765 280.68776 DYNA EXTERN> -1864.13927 -3720.13107 0.00000 -2539.49464 0.00000 DYNA PRESS> 0.00000 -1201.56076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953400 UPDECI: Nonbond update at step 953420 UPDECI: Nonbond update at step 953440 UPDECI: Nonbond update at step 953460 UPDECI: Nonbond update at step 953480 DYNA> 953500 1907.00000 -3769.60598 2023.24471 -5792.85069 296.53213 DYNA PROP> 21.33572 -3750.86210 2082.12380 18.74388 1767.50290 DYNA INTERN> 661.98819 954.44529 0.00000 379.79260 302.75712 DYNA EXTERN> -1816.22222 -3732.32789 0.00000 -2543.28377 0.00000 DYNA PRESS> 0.00000 -1178.33527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953500 UPDECI: Nonbond update at step 953520 UPDECI: Nonbond update at step 953540 UPDECI: Nonbond update at step 953560 UPDECI: Nonbond update at step 953580 DYNA> 953600 1907.20000 -3769.81196 2028.98146 -5798.79342 297.37292 DYNA PROP> 21.31722 -3750.04179 2087.73389 19.77017 1453.13079 DYNA INTERN> 668.31431 968.79117 0.00000 376.87118 277.75591 DYNA EXTERN> -1821.86761 -3722.06738 0.00000 -2546.59100 0.00000 DYNA PRESS> 0.00000 -968.75386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 953600 1907.20000 -3769.81196 2028.98146 -5798.79342 297.37292 DYNA PROP> 21.31722 -3746.47534 2087.73389 23.33662 1453.13079 DYNA INTERN> 668.31431 968.79117 0.00000 376.87118 277.75591 DYNA EXTERN> -1821.86761 -3722.06738 0.00000 -2546.59100 0.00000 DYNA PRESS> 0.00000 -968.75386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953600 UPDECI: Nonbond update at step 953620 UPDECI: Nonbond update at step 953640 UPDECI: Nonbond update at step 953660 UPDECI: Nonbond update at step 953680 DYNA> 953700 1907.40000 -3767.35843 1957.29267 -5724.65110 286.86602 DYNA PROP> 21.84986 -3749.84300 2018.41058 17.51543 1944.17726 DYNA INTERN> 697.48216 963.45812 0.00000 376.70978 322.18615 DYNA EXTERN> -1859.56962 -3674.13478 0.00000 -2550.78292 0.00000 DYNA PRESS> 0.00000 -1296.11817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953700 UPDECI: Nonbond update at step 953720 UPDECI: Nonbond update at step 953740 UPDECI: Nonbond update at step 953760 UPDECI: Nonbond update at step 953780 DYNA> 953800 1907.60000 -3770.87716 2062.56884 -5833.44600 302.29557 DYNA PROP> 21.29133 -3749.51846 2120.59973 21.35870 3883.98447 DYNA INTERN> 687.43362 908.58303 0.00000 389.15935 288.65288 DYNA EXTERN> -1898.45084 -3657.03529 0.00000 -2551.78875 0.00000 DYNA PRESS> 0.00000 -2589.32298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 953800 1907.60000 -3770.87716 2062.56884 -5833.44600 302.29557 DYNA PROP> 21.29133 -3747.91265 2120.59973 22.96451 3883.98447 DYNA INTERN> 687.43362 908.58303 0.00000 389.15935 288.65288 DYNA EXTERN> -1898.45084 -3657.03529 0.00000 -2551.78875 0.00000 DYNA PRESS> 0.00000 -2589.32298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953800 UPDECI: Nonbond update at step 953820 UPDECI: Nonbond update at step 953840 UPDECI: Nonbond update at step 953860 UPDECI: Nonbond update at step 953880 DYNA> 953900 1907.80000 -3769.71752 2099.80778 -5869.52530 307.75341 DYNA PROP> 21.48903 -3749.39604 2158.57500 20.32148 2467.81926 DYNA INTERN> 683.49907 887.98933 0.00000 373.27128 278.36634 DYNA EXTERN> -1846.35334 -3696.23258 0.00000 -2550.06539 0.00000 DYNA PRESS> 0.00000 -1645.21284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 953900 UPDECI: Nonbond update at step 953920 UPDECI: Nonbond update at step 953940 UPDECI: Nonbond update at step 953960 UPDECI: Nonbond update at step 953980 DYNA> 954000 1908.00000 -3767.29614 1983.95674 -5751.25289 290.77398 DYNA PROP> 21.53276 -3749.38070 2043.98036 17.91544 1488.84807 DYNA INTERN> 663.35702 978.70238 0.00000 406.40329 299.71802 DYNA EXTERN> -1839.46724 -3716.75846 0.00000 -2543.20790 0.00000 DYNA PRESS> 0.00000 -992.56538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1908.00000 -3769.57196 2043.54402 -5813.11599 299.50725 AVER PROP> 21.32675 -3749.98994 2102.28503 19.58203 2086.39263 AVER INTERN> 673.70980 936.44996 0.00000 383.63252 297.88341 AVER EXTERN> -1844.47786 -3719.44223 0.00000 -2540.87157 0.00000 AVER PRESS> 0.00000 -1390.92842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1908.00000 1.24219 24.71399 25.50250 3.62215 FLUC PROP> 0.24611 0.47204 24.00201 1.29189 804.26003 FLUC INTERN> 18.49535 20.94259 0.00000 11.77539 12.59635 FLUC EXTERN> 20.64695 21.69470 0.00000 9.38232 0.00000 FLUC PRESS> 0.00000 536.17335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.66426850E-04 8.66426850E-04 E AT STEP 0 : -3750.4236 -3750.4236 CORR. COEFFICIENT : 0.52986511 0.52986511 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 954000 1908.00000 -3767.29614 1983.95674 -5751.25289 290.77398 DYNA PROP> 21.53276 -3743.47442 2043.98036 23.82172 1488.84807 DYNA INTERN> 663.35702 978.70238 0.00000 406.40329 299.71802 DYNA EXTERN> -1839.46724 -3716.75846 0.00000 -2543.20790 0.00000 DYNA PRESS> 0.00000 -992.56538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954000 UPDECI: Nonbond update at step 954020 UPDECI: Nonbond update at step 954040 UPDECI: Nonbond update at step 954060 UPDECI: Nonbond update at step 954080 DYNA> 954100 1908.20000 -3769.36313 2039.54329 -5808.90641 298.92089 DYNA PROP> 21.35811 -3749.89053 2097.93811 19.47260 2729.72991 DYNA INTERN> 680.45039 924.50845 0.00000 391.73724 308.26533 DYNA EXTERN> -1883.39550 -3681.77103 0.00000 -2548.70129 0.00000 DYNA PRESS> 0.00000 -1819.81994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954100 UPDECI: Nonbond update at step 954120 UPDECI: Nonbond update at step 954140 UPDECI: Nonbond update at step 954160 UPDECI: Nonbond update at step 954180 DYNA> 954200 1908.40000 -3771.54710 2052.86932 -5824.41642 300.87399 DYNA PROP> 21.24656 -3750.78283 2110.56431 20.76426 2048.07804 DYNA INTERN> 655.45841 914.76413 0.00000 385.07180 294.64381 DYNA EXTERN> -1835.21965 -3682.34611 0.00000 -2556.78882 0.00000 DYNA PRESS> 0.00000 -1365.38536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 954200 1908.40000 -3771.54710 2052.86932 -5824.41642 300.87399 DYNA PROP> 21.24656 -3748.95424 2110.56431 22.59286 2048.07804 DYNA INTERN> 655.45841 914.76413 0.00000 385.07180 294.64381 DYNA EXTERN> -1835.21965 -3682.34611 0.00000 -2556.78882 0.00000 DYNA PRESS> 0.00000 -1365.38536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954200 UPDECI: Nonbond update at step 954220 UPDECI: Nonbond update at step 954240 UPDECI: Nonbond update at step 954260 UPDECI: Nonbond update at step 954280 DYNA> 954300 1908.60000 -3770.36174 2006.32562 -5776.68736 294.05242 DYNA PROP> 21.37082 -3750.42358 2065.07933 19.93815 1662.01508 DYNA INTERN> 658.52009 947.66105 0.00000 395.27890 321.51032 DYNA EXTERN> -1852.87371 -3685.27153 0.00000 -2561.51249 0.00000 DYNA PRESS> 0.00000 -1108.01005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954300 UPDECI: Nonbond update at step 954320 UPDECI: Nonbond update at step 954340 UPDECI: Nonbond update at step 954360 UPDECI: Nonbond update at step 954380 DYNA> 954400 1908.80000 -3768.13486 2015.03923 -5783.17409 295.32951 DYNA PROP> 21.37582 -3749.79507 2074.86961 18.33979 2833.17551 DYNA INTERN> 679.39227 963.99952 0.00000 392.76946 295.65419 DYNA EXTERN> -1853.62064 -3703.75097 0.00000 -2557.61791 0.00000 DYNA PRESS> 0.00000 -1888.78368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 954400 1908.80000 -3768.13486 2015.03923 -5783.17409 295.32951 DYNA PROP> 21.37582 -3747.10644 2074.86961 21.02841 2833.17551 DYNA INTERN> 679.39227 963.99952 0.00000 392.76946 295.65419 DYNA EXTERN> -1853.62064 -3703.75097 0.00000 -2557.61791 0.00000 DYNA PRESS> 0.00000 -1888.78368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954400 UPDECI: Nonbond update at step 954420 UPDECI: Nonbond update at step 954440 UPDECI: Nonbond update at step 954460 UPDECI: Nonbond update at step 954480 DYNA> 954500 1909.00000 -3767.84030 2026.41288 -5794.25318 296.99646 DYNA PROP> 21.26117 -3748.21278 2085.21992 19.62752 1314.83779 DYNA INTERN> 663.04930 949.36129 0.00000 376.12947 283.70737 DYNA EXTERN> -1821.52429 -3708.41354 0.00000 -2536.56278 0.00000 DYNA PRESS> 0.00000 -876.55852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954500 UPDECI: Nonbond update at step 954520 UPDECI: Nonbond update at step 954540 UPDECI: Nonbond update at step 954560 UPDECI: Nonbond update at step 954580 DYNA> 954600 1909.20000 -3768.33351 2064.36477 -5832.69827 302.55879 DYNA PROP> 21.06444 -3747.20083 2121.62338 21.13267 683.85768 DYNA INTERN> 641.07592 942.53571 0.00000 385.15615 301.86486 DYNA EXTERN> -1852.39537 -3734.44762 0.00000 -2516.48793 0.00000 DYNA PRESS> 0.00000 -455.90512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 954600 1909.20000 -3768.33351 2064.36477 -5832.69827 302.55879 DYNA PROP> 21.06444 -3747.32923 2121.62338 21.00427 683.85768 DYNA INTERN> 641.07592 942.53571 0.00000 385.15615 301.86486 DYNA EXTERN> -1852.39537 -3734.44762 0.00000 -2516.48793 0.00000 DYNA PRESS> 0.00000 -455.90512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954600 UPDECI: Nonbond update at step 954620 UPDECI: Nonbond update at step 954640 UPDECI: Nonbond update at step 954660 UPDECI: Nonbond update at step 954680 DYNA> 954700 1909.40000 -3764.92311 2029.57402 -5794.49713 297.45977 DYNA PROP> 21.59881 -3747.43929 2089.69143 17.48381 814.46120 DYNA INTERN> 660.12888 925.40104 0.00000 385.52150 315.53738 DYNA EXTERN> -1834.49763 -3724.07827 0.00000 -2522.51003 0.00000 DYNA PRESS> 0.00000 -542.97413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954700 UPDECI: Nonbond update at step 954720 UPDECI: Nonbond update at step 954740 UPDECI: Nonbond update at step 954760 UPDECI: Nonbond update at step 954780 DYNA> 954800 1909.60000 -3766.42022 2025.35003 -5791.77025 296.84069 DYNA PROP> 21.42493 -3747.92064 2085.18243 18.49958 2529.61432 DYNA INTERN> 662.53739 954.12921 0.00000 378.49947 314.77846 DYNA EXTERN> -1859.56510 -3705.13386 0.00000 -2537.01583 0.00000 DYNA PRESS> 0.00000 -1686.40955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 954800 1909.60000 -3766.42022 2025.35003 -5791.77025 296.84069 DYNA PROP> 21.42493 -3739.74490 2085.18243 26.67532 2529.61432 DYNA INTERN> 662.53739 954.12921 0.00000 378.49947 314.77846 DYNA EXTERN> -1859.56510 -3705.13386 0.00000 -2537.01583 0.00000 DYNA PRESS> 0.00000 -1686.40955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954800 UPDECI: Nonbond update at step 954820 UPDECI: Nonbond update at step 954840 UPDECI: Nonbond update at step 954860 UPDECI: Nonbond update at step 954880 DYNA> 954900 1909.80000 -3768.60901 2059.60624 -5828.21525 301.86137 DYNA PROP> 20.90197 -3748.51225 2117.03823 20.09677 1872.67698 DYNA INTERN> 634.76780 942.67797 0.00000 392.81189 303.07788 DYNA EXTERN> -1872.37017 -3683.51696 0.00000 -2545.66367 0.00000 DYNA PRESS> 0.00000 -1248.45132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 954900 UPDECI: Nonbond update at step 954920 UPDECI: Nonbond update at step 954940 UPDECI: Nonbond update at step 954960 UPDECI: Nonbond update at step 954980 DYNA> 955000 1910.00000 -3767.33218 2013.63204 -5780.96422 295.12327 DYNA PROP> 21.55919 -3748.37875 2073.01271 18.95343 2610.72476 DYNA INTERN> 695.62223 930.35901 0.00000 402.52191 293.05357 DYNA EXTERN> -1831.27416 -3729.54601 0.00000 -2541.70075 0.00000 DYNA PRESS> 0.00000 -1740.48317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1910.00000 -3768.40306 2039.35952 -5807.76258 298.89395 AVER PROP> 21.28223 -3748.85270 2098.01681 19.55037 2100.90332 AVER INTERN> 664.52694 940.52248 0.00000 383.16954 302.86397 AVER EXTERN> -1851.75519 -3705.71791 0.00000 -2541.37241 0.00000 AVER PRESS> 0.00000 -1400.60222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1910.00000 1.65144 25.16552 25.67584 3.68833 FLUC PROP> 0.21756 1.23949 24.55999 1.13870 744.24751 FLUC INTERN> 17.11160 21.46762 0.00000 10.46209 11.85823 FLUC EXTERN> 16.42595 19.13634 0.00000 12.63568 0.00000 FLUC PRESS> 0.00000 496.16501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.09352512E-03 3.09352512E-03 E AT STEP 0 : -3750.4010 -3750.4010 CORR. COEFFICIENT : 0.72047389 0.72047389 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 955000 1910.00000 -3767.33218 2013.63204 -5780.96422 295.12327 DYNA PROP> 21.55919 -3750.59606 2073.01271 16.73612 2610.72476 DYNA INTERN> 695.62223 930.35901 0.00000 402.52191 293.05357 DYNA EXTERN> -1831.27416 -3729.54601 0.00000 -2541.70075 0.00000 DYNA PRESS> 0.00000 -1740.48317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955000 UPDECI: Nonbond update at step 955020 UPDECI: Nonbond update at step 955040 UPDECI: Nonbond update at step 955060 UPDECI: Nonbond update at step 955080 DYNA> 955100 1910.20000 -3766.17553 2009.90640 -5776.08193 294.57723 DYNA PROP> 21.78098 -3748.62340 2070.46969 17.55213 1293.86997 DYNA INTERN> 676.77357 939.93797 0.00000 377.64419 321.34507 DYNA EXTERN> -1851.00162 -3708.57879 0.00000 -2532.20231 0.00000 DYNA PRESS> 0.00000 -862.57998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955100 UPDECI: Nonbond update at step 955120 UPDECI: Nonbond update at step 955140 UPDECI: Nonbond update at step 955160 UPDECI: Nonbond update at step 955180 DYNA> 955200 1910.40000 -3767.69608 2027.72859 -5795.42467 297.18929 DYNA PROP> 21.42552 -3748.50527 2087.21983 19.19081 2641.74222 DYNA INTERN> 681.63058 943.18531 0.00000 388.03664 303.75157 DYNA EXTERN> -1871.45028 -3698.85930 0.00000 -2541.71920 0.00000 DYNA PRESS> 0.00000 -1761.16148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 955200 1910.40000 -3767.69608 2027.72859 -5795.42467 297.18929 DYNA PROP> 21.42552 -3751.51759 2087.21983 16.17849 2641.74222 DYNA INTERN> 681.63058 943.18531 0.00000 388.03664 303.75157 DYNA EXTERN> -1871.45028 -3698.85930 0.00000 -2541.71920 0.00000 DYNA PRESS> 0.00000 -1761.16148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955200 UPDECI: Nonbond update at step 955220 UPDECI: Nonbond update at step 955240 UPDECI: Nonbond update at step 955260 UPDECI: Nonbond update at step 955280 DYNA> 955300 1910.60000 -3767.48096 2040.81284 -5808.29380 299.10696 DYNA PROP> 21.21717 -3748.45872 2099.93021 19.02224 2871.16701 DYNA INTERN> 649.22423 924.15662 0.00000 384.26515 333.06300 DYNA EXTERN> -1862.19211 -3693.87184 0.00000 -2542.93885 0.00000 DYNA PRESS> 0.00000 -1914.11134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955300 UPDECI: Nonbond update at step 955320 UPDECI: Nonbond update at step 955340 UPDECI: Nonbond update at step 955360 UPDECI: Nonbond update at step 955380 DYNA> 955400 1910.80000 -3768.35595 2047.00311 -5815.35907 300.01422 DYNA PROP> 21.19754 -3748.24860 2104.97505 20.10735 2060.41700 DYNA INTERN> 653.55724 952.74105 0.00000 379.74477 314.84326 DYNA EXTERN> -1867.87133 -3702.22802 0.00000 -2546.14603 0.00000 DYNA PRESS> 0.00000 -1373.61133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 955400 1910.80000 -3768.35595 2047.00311 -5815.35907 300.01422 DYNA PROP> 21.19754 -3756.42180 2104.97505 11.93415 2060.41700 DYNA INTERN> 653.55724 952.74105 0.00000 379.74477 314.84326 DYNA EXTERN> -1867.87133 -3702.22802 0.00000 -2546.14603 0.00000 DYNA PRESS> 0.00000 -1373.61133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955400 UPDECI: Nonbond update at step 955420 UPDECI: Nonbond update at step 955440 UPDECI: Nonbond update at step 955460 UPDECI: Nonbond update at step 955480 DYNA> 955500 1911.00000 -3765.60515 2006.54505 -5772.15020 294.08458 DYNA PROP> 21.49822 -3747.98277 2066.53408 17.62238 1547.34997 DYNA INTERN> 673.47531 963.91674 0.00000 363.99607 295.77991 DYNA EXTERN> -1797.68192 -3722.54609 0.00000 -2549.09022 0.00000 DYNA PRESS> 0.00000 -1031.56665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955500 UPDECI: Nonbond update at step 955520 UPDECI: Nonbond update at step 955540 UPDECI: Nonbond update at step 955560 UPDECI: Nonbond update at step 955580 DYNA> 955600 1911.20000 -3769.34087 2059.58282 -5828.92369 301.85794 DYNA PROP> 21.16012 -3749.12690 2116.97665 20.21397 2000.60772 DYNA INTERN> 669.06072 942.08218 0.00000 370.28764 284.21949 DYNA EXTERN> -1834.77768 -3699.80702 0.00000 -2559.98902 0.00000 DYNA PRESS> 0.00000 -1333.73848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 955600 1911.20000 -3769.34087 2059.58282 -5828.92369 301.85794 DYNA PROP> 21.16012 -3746.95565 2116.97665 22.38522 2000.60772 DYNA INTERN> 669.06072 942.08218 0.00000 370.28764 284.21949 DYNA EXTERN> -1834.77768 -3699.80702 0.00000 -2559.98902 0.00000 DYNA PRESS> 0.00000 -1333.73848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955600 UPDECI: Nonbond update at step 955620 UPDECI: Nonbond update at step 955640 UPDECI: Nonbond update at step 955660 UPDECI: Nonbond update at step 955680 DYNA> 955700 1911.40000 -3768.90499 2049.25192 -5818.15690 300.34381 DYNA PROP> 21.06923 -3748.64813 2106.60922 20.25686 1418.55055 DYNA INTERN> 646.75195 940.01219 0.00000 394.90012 303.91534 DYNA EXTERN> -1846.32475 -3703.70154 0.00000 -2553.71021 0.00000 DYNA PRESS> 0.00000 -945.70037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955700 UPDECI: Nonbond update at step 955720 UPDECI: Nonbond update at step 955740 UPDECI: Nonbond update at step 955760 UPDECI: Nonbond update at step 955780 DYNA> 955800 1911.60000 -3766.31683 2017.84626 -5784.16309 295.74091 DYNA PROP> 21.48752 -3748.48318 2077.26657 17.83365 1338.92995 DYNA INTERN> 670.91990 940.41857 0.00000 362.23291 321.01034 DYNA EXTERN> -1807.05194 -3713.85453 0.00000 -2557.83835 0.00000 DYNA PRESS> 0.00000 -892.61997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 955800 1911.60000 -3766.31683 2017.84626 -5784.16309 295.74091 DYNA PROP> 21.48752 -3744.27288 2077.26657 22.04395 1338.92995 DYNA INTERN> 670.91990 940.41857 0.00000 362.23291 321.01034 DYNA EXTERN> -1807.05194 -3713.85453 0.00000 -2557.83835 0.00000 DYNA PRESS> 0.00000 -892.61997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955800 UPDECI: Nonbond update at step 955820 UPDECI: Nonbond update at step 955840 UPDECI: Nonbond update at step 955860 UPDECI: Nonbond update at step 955880 DYNA> 955900 1911.80000 -3767.82667 2029.98075 -5797.80742 297.51938 DYNA PROP> 21.04086 -3747.81750 2087.59484 20.00916 2789.06513 DYNA INTERN> 661.06247 967.69493 0.00000 377.80248 288.54846 DYNA EXTERN> -1827.87486 -3715.93010 0.00000 -2549.11078 0.00000 DYNA PRESS> 0.00000 -1859.37676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 955900 UPDECI: Nonbond update at step 955920 UPDECI: Nonbond update at step 955940 UPDECI: Nonbond update at step 955960 UPDECI: Nonbond update at step 955980 DYNA> 956000 1912.00000 -3767.95729 2080.78634 -5848.74362 304.96558 DYNA PROP> 21.22845 -3748.36610 2139.07935 19.59118 2173.69121 DYNA INTERN> 674.16573 922.73779 0.00000 377.06317 296.04450 DYNA EXTERN> -1830.23909 -3739.52958 0.00000 -2548.98613 0.00000 DYNA PRESS> 0.00000 -1449.12747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1912.00000 -3767.90255 2041.76016 -5809.66271 299.24580 AVER PROP> 21.23017 -3748.41515 2100.21774 19.48740 2070.39357 AVER INTERN> 665.31087 941.59302 0.00000 378.40262 301.39050 AVER EXTERN> -1837.53992 -3709.75851 0.00000 -2549.06130 0.00000 AVER PRESS> 0.00000 -1380.26238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1912.00000 1.17796 26.18515 26.87387 3.83777 FLUC PROP> 0.23782 0.36883 25.60018 1.23113 715.25728 FLUC INTERN> 18.11330 20.34923 0.00000 14.31903 12.20325 FLUC EXTERN> 23.73657 18.78885 0.00000 7.68316 0.00000 FLUC PRESS> 0.00000 476.83819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.74781588E-05 6.74781588E-05 E AT STEP 0 : -3748.4489 -3748.4489 CORR. COEFFICIENT : 5.28132386E-02 5.28132386E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 956000 1912.00000 -3767.95729 2080.78634 -5848.74362 304.96558 DYNA PROP> 21.22845 -3748.68225 2139.07935 19.27503 2173.69121 DYNA INTERN> 674.16573 922.73779 0.00000 377.06317 296.04450 DYNA EXTERN> -1830.23909 -3739.52958 0.00000 -2548.98613 0.00000 DYNA PRESS> 0.00000 -1449.12747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956000 UPDECI: Nonbond update at step 956020 UPDECI: Nonbond update at step 956040 UPDECI: Nonbond update at step 956060 UPDECI: Nonbond update at step 956080 DYNA> 956100 1912.20000 -3767.68096 2074.20401 -5841.88497 304.00086 DYNA PROP> 21.22144 -3748.09701 2132.54097 19.58394 1115.07695 DYNA INTERN> 640.85379 928.24202 0.00000 376.72394 306.40125 DYNA EXTERN> -1802.84533 -3739.28828 0.00000 -2551.97236 0.00000 DYNA PRESS> 0.00000 -743.38463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956100 UPDECI: Nonbond update at step 956120 UPDECI: Nonbond update at step 956140 UPDECI: Nonbond update at step 956160 UPDECI: Nonbond update at step 956180 DYNA> 956200 1912.40000 -3770.16304 2046.39715 -5816.56019 299.92541 DYNA PROP> 20.95997 -3749.15849 2103.35979 21.00456 2730.77564 DYNA INTERN> 651.70001 962.63400 0.00000 367.79156 297.42101 DYNA EXTERN> -1814.34792 -3709.16691 0.00000 -2572.59194 0.00000 DYNA PRESS> 0.00000 -1820.51709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 956200 1912.40000 -3770.16304 2046.39715 -5816.56019 299.92541 DYNA PROP> 20.95997 -3751.27470 2103.35979 18.88834 2730.77564 DYNA INTERN> 651.70001 962.63400 0.00000 367.79156 297.42101 DYNA EXTERN> -1814.34792 -3709.16691 0.00000 -2572.59194 0.00000 DYNA PRESS> 0.00000 -1820.51709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956200 UPDECI: Nonbond update at step 956220 UPDECI: Nonbond update at step 956240 UPDECI: Nonbond update at step 956260 UPDECI: Nonbond update at step 956280 DYNA> 956300 1912.60000 -3768.37991 2013.59223 -5781.97215 295.11743 DYNA PROP> 21.59675 -3750.21459 2073.34276 18.16532 2777.58190 DYNA INTERN> 696.79769 928.60164 0.00000 378.36173 297.72305 DYNA EXTERN> -1800.32999 -3706.75323 0.00000 -2576.37303 0.00000 DYNA PRESS> 0.00000 -1851.72126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956300 UPDECI: Nonbond update at step 956320 UPDECI: Nonbond update at step 956340 UPDECI: Nonbond update at step 956360 UPDECI: Nonbond update at step 956380 DYNA> 956400 1912.80000 -3768.67450 2032.74253 -5801.41702 297.92415 DYNA PROP> 21.20780 -3749.34153 2091.22519 19.33297 1658.61299 DYNA INTERN> 665.25217 951.35089 0.00000 401.87055 292.57408 DYNA EXTERN> -1839.23892 -3704.35137 0.00000 -2568.87441 0.00000 DYNA PRESS> 0.00000 -1105.74199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 956400 1912.80000 -3768.67450 2032.74253 -5801.41702 297.92415 DYNA PROP> 21.20780 -3752.75900 2091.22519 15.91550 1658.61299 DYNA INTERN> 665.25217 951.35089 0.00000 401.87055 292.57408 DYNA EXTERN> -1839.23892 -3704.35137 0.00000 -2568.87441 0.00000 DYNA PRESS> 0.00000 -1105.74199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956400 UPDECI: Nonbond update at step 956420 UPDECI: Nonbond update at step 956440 UPDECI: Nonbond update at step 956460 UPDECI: Nonbond update at step 956480 DYNA> 956500 1913.00000 -3765.68013 2014.60843 -5780.28856 295.26637 DYNA PROP> 21.36771 -3747.81964 2074.62585 17.86049 363.13466 DYNA INTERN> 665.11212 919.34110 0.00000 387.68693 313.14451 DYNA EXTERN> -1823.36212 -3694.78029 0.00000 -2547.43081 0.00000 DYNA PRESS> 0.00000 -242.08977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956500 UPDECI: Nonbond update at step 956520 UPDECI: Nonbond update at step 956540 UPDECI: Nonbond update at step 956560 UPDECI: Nonbond update at step 956580 DYNA> 956600 1913.20000 -3769.66180 2104.10228 -5873.76409 308.38283 DYNA PROP> 20.76625 -3747.75973 2160.37092 21.90207 2484.12821 DYNA INTERN> 657.64475 897.14991 0.00000 371.94524 315.99384 DYNA EXTERN> -1827.28355 -3747.57652 0.00000 -2541.63775 0.00000 DYNA PRESS> 0.00000 -1656.08547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 956600 1913.20000 -3769.66180 2104.10228 -5873.76409 308.38283 DYNA PROP> 20.76625 -3753.58505 2160.37092 16.07676 2484.12821 DYNA INTERN> 657.64475 897.14991 0.00000 371.94524 315.99384 DYNA EXTERN> -1827.28355 -3747.57652 0.00000 -2541.63775 0.00000 DYNA PRESS> 0.00000 -1656.08547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956600 UPDECI: Nonbond update at step 956620 UPDECI: Nonbond update at step 956640 UPDECI: Nonbond update at step 956660 UPDECI: Nonbond update at step 956680 DYNA> 956700 1913.40000 -3766.23417 1984.63832 -5750.87249 290.87387 DYNA PROP> 21.43486 -3748.35555 2044.19918 17.87862 2569.96741 DYNA INTERN> 688.96765 968.48753 0.00000 384.74485 318.43562 DYNA EXTERN> -1872.39434 -3680.41561 0.00000 -2558.69819 0.00000 DYNA PRESS> 0.00000 -1713.31161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956700 UPDECI: Nonbond update at step 956720 UPDECI: Nonbond update at step 956740 UPDECI: Nonbond update at step 956760 UPDECI: Nonbond update at step 956780 DYNA> 956800 1913.60000 -3766.45803 2013.67446 -5780.13249 295.12948 DYNA PROP> 21.29041 -3747.42573 2072.88541 19.03230 2496.52638 DYNA INTERN> 678.88098 985.30497 0.00000 362.35817 284.63920 DYNA EXTERN> -1829.93158 -3704.21792 0.00000 -2557.16631 0.00000 DYNA PRESS> 0.00000 -1664.35092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 956800 1913.60000 -3766.45803 2013.67446 -5780.13249 295.12948 DYNA PROP> 21.29041 -3748.78478 2072.88541 17.67325 2496.52638 DYNA INTERN> 678.88098 985.30497 0.00000 362.35817 284.63920 DYNA EXTERN> -1829.93158 -3704.21792 0.00000 -2557.16631 0.00000 DYNA PRESS> 0.00000 -1664.35092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956800 UPDECI: Nonbond update at step 956820 UPDECI: Nonbond update at step 956840 UPDECI: Nonbond update at step 956860 UPDECI: Nonbond update at step 956880 DYNA> 956900 1913.80000 -3766.38830 2019.31977 -5785.70807 295.95688 DYNA PROP> 21.41451 -3747.77981 2078.99592 18.60849 3667.77125 DYNA INTERN> 680.25098 943.36843 0.00000 380.25560 309.35686 DYNA EXTERN> -1817.79707 -3714.22572 0.00000 -2566.91716 0.00000 DYNA PRESS> 0.00000 -2445.18083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 956900 UPDECI: Nonbond update at step 956920 UPDECI: Nonbond update at step 956940 UPDECI: Nonbond update at step 956960 UPDECI: Nonbond update at step 956980 DYNA> 957000 1914.00000 -3766.26091 2023.95034 -5790.21125 296.63554 DYNA PROP> 21.51583 -3747.23696 2083.76243 19.02394 2811.27051 DYNA INTERN> 699.55020 951.98054 0.00000 362.26035 311.04611 DYNA EXTERN> -1828.30304 -3720.61334 0.00000 -2566.13207 0.00000 DYNA PRESS> 0.00000 -1874.18034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1914.00000 -3767.90218 2036.65602 -5804.55820 298.49772 AVER PROP> 21.22761 -3748.38595 2095.20367 19.51623 2153.86638 AVER INTERN> 669.03129 944.37366 0.00000 377.33985 301.55269 AVER EXTERN> -1824.94664 -3711.42588 0.00000 -2560.48317 0.00000 AVER PRESS> 0.00000 -1435.91092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1914.00000 1.35680 23.98681 24.66709 3.51557 FLUC PROP> 0.22656 0.79621 23.31200 1.24110 708.91375 FLUC INTERN> 17.63071 20.67116 0.00000 10.82448 12.19722 FLUC EXTERN> 17.41201 18.52255 0.00000 10.45054 0.00000 FLUC PRESS> 0.00000 472.60917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.76009328E-03 1.76009328E-03 E AT STEP 0 : -3749.2669 -3749.2669 CORR. COEFFICIENT : 0.63814503 0.63814503 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 957000 1914.00000 -3766.26091 2023.95034 -5790.21125 296.63554 DYNA PROP> 21.51583 -3742.22367 2083.76243 24.03724 2811.27051 DYNA INTERN> 699.55020 951.98054 0.00000 362.26035 311.04611 DYNA EXTERN> -1828.30304 -3720.61334 0.00000 -2566.13207 0.00000 DYNA PRESS> 0.00000 -1874.18034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957000 UPDECI: Nonbond update at step 957020 UPDECI: Nonbond update at step 957040 UPDECI: Nonbond update at step 957060 UPDECI: Nonbond update at step 957080 DYNA> 957100 1914.20000 -3765.80895 2056.75364 -5822.56259 301.44328 DYNA PROP> 21.28822 -3747.04009 2115.68567 18.76886 2352.96561 DYNA INTERN> 667.38859 904.04811 0.00000 366.60693 308.68482 DYNA EXTERN> -1810.93030 -3688.71824 0.00000 -2569.64250 0.00000 DYNA PRESS> 0.00000 -1568.64374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957100 UPDECI: Nonbond update at step 957120 UPDECI: Nonbond update at step 957140 UPDECI: Nonbond update at step 957160 UPDECI: Nonbond update at step 957180 DYNA> 957200 1914.40000 -3766.99946 2038.34671 -5805.34617 298.74551 DYNA PROP> 21.23769 -3747.63368 2097.08949 19.36578 3680.20217 DYNA INTERN> 687.28489 922.43917 0.00000 364.31156 303.68790 DYNA EXTERN> -1806.09236 -3706.18731 0.00000 -2570.79001 0.00000 DYNA PRESS> 0.00000 -2453.46811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 957200 1914.40000 -3766.99946 2038.34671 -5805.34617 298.74551 DYNA PROP> 21.23769 -3743.16502 2097.08949 23.83444 3680.20217 DYNA INTERN> 687.28489 922.43917 0.00000 364.31156 303.68790 DYNA EXTERN> -1806.09236 -3706.18731 0.00000 -2570.79001 0.00000 DYNA PRESS> 0.00000 -2453.46811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957200 UPDECI: Nonbond update at step 957220 UPDECI: Nonbond update at step 957240 UPDECI: Nonbond update at step 957260 UPDECI: Nonbond update at step 957280 DYNA> 957300 1914.60000 -3766.20847 2017.73829 -5783.94675 295.72509 DYNA PROP> 21.15688 -3747.22065 2075.86285 18.98782 1915.08186 DYNA INTERN> 683.36464 944.80961 0.00000 374.92640 324.54716 DYNA EXTERN> -1826.16556 -3723.64145 0.00000 -2561.78754 0.00000 DYNA PRESS> 0.00000 -1276.72124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957300 UPDECI: Nonbond update at step 957320 UPDECI: Nonbond update at step 957340 UPDECI: Nonbond update at step 957360 UPDECI: Nonbond update at step 957380 DYNA> 957400 1914.80000 -3766.85438 2045.62369 -5812.47808 299.81205 DYNA PROP> 21.13654 -3746.88881 2103.83778 19.96557 1684.53616 DYNA INTERN> 644.05621 952.22649 0.00000 353.97890 315.10305 DYNA EXTERN> -1820.32721 -3708.18452 0.00000 -2549.33099 0.00000 DYNA PRESS> 0.00000 -1123.02411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 957400 1914.80000 -3766.85438 2045.62369 -5812.47808 299.81205 DYNA PROP> 21.13654 -3753.12525 2103.83778 13.72913 1684.53616 DYNA INTERN> 644.05621 952.22649 0.00000 353.97890 315.10305 DYNA EXTERN> -1820.32721 -3708.18452 0.00000 -2549.33099 0.00000 DYNA PRESS> 0.00000 -1123.02411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957400 UPDECI: Nonbond update at step 957420 UPDECI: Nonbond update at step 957440 UPDECI: Nonbond update at step 957460 UPDECI: Nonbond update at step 957480 DYNA> 957500 1915.00000 -3766.63385 2034.21957 -5800.85342 298.14063 DYNA PROP> 21.45422 -3747.35092 2094.00777 19.28292 2158.72374 DYNA INTERN> 672.40945 925.36091 0.00000 354.25984 325.92824 DYNA EXTERN> -1788.71527 -3735.70996 0.00000 -2554.38664 0.00000 DYNA PRESS> 0.00000 -1439.14916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957500 UPDECI: Nonbond update at step 957520 UPDECI: Nonbond update at step 957540 UPDECI: Nonbond update at step 957560 UPDECI: Nonbond update at step 957580 DYNA> 957600 1915.20000 -3766.60577 1994.12871 -5760.73448 292.26481 DYNA PROP> 21.30067 -3747.71332 2053.76446 18.89245 1706.54228 DYNA INTERN> 676.02410 988.59707 0.00000 369.58614 296.26791 DYNA EXTERN> -1854.95895 -3676.02914 0.00000 -2560.22160 0.00000 DYNA PRESS> 0.00000 -1137.69485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 957600 1915.20000 -3766.60577 1994.12871 -5760.73448 292.26481 DYNA PROP> 21.30067 -3739.60877 2053.76446 26.99700 1706.54228 DYNA INTERN> 676.02410 988.59707 0.00000 369.58614 296.26791 DYNA EXTERN> -1854.95895 -3676.02914 0.00000 -2560.22160 0.00000 DYNA PRESS> 0.00000 -1137.69485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957600 UPDECI: Nonbond update at step 957620 UPDECI: Nonbond update at step 957640 UPDECI: Nonbond update at step 957660 UPDECI: Nonbond update at step 957680 DYNA> 957700 1915.40000 -3767.17836 2055.27813 -5822.45648 301.22703 DYNA PROP> 21.26536 -3747.69452 2114.16292 19.48384 1247.26020 DYNA INTERN> 675.35074 943.02737 0.00000 365.00252 295.02199 DYNA EXTERN> -1830.54308 -3705.74664 0.00000 -2564.56937 0.00000 DYNA PRESS> 0.00000 -831.50680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957700 UPDECI: Nonbond update at step 957720 UPDECI: Nonbond update at step 957740 UPDECI: Nonbond update at step 957760 UPDECI: Nonbond update at step 957780 DYNA> 957800 1915.60000 -3765.21632 2044.12745 -5809.34377 299.59276 DYNA PROP> 21.32790 -3746.91233 2103.94746 18.30399 2454.13835 DYNA INTERN> 659.27496 923.44788 0.00000 373.95956 312.00156 DYNA EXTERN> -1806.66916 -3708.09379 0.00000 -2563.26478 0.00000 DYNA PRESS> 0.00000 -1636.09224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 957800 1915.60000 -3765.21632 2044.12745 -5809.34377 299.59276 DYNA PROP> 21.32790 -3745.09329 2103.94746 20.12303 2454.13835 DYNA INTERN> 659.27496 923.44788 0.00000 373.95956 312.00156 DYNA EXTERN> -1806.66916 -3708.09379 0.00000 -2563.26478 0.00000 DYNA PRESS> 0.00000 -1636.09224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957800 UPDECI: Nonbond update at step 957820 UPDECI: Nonbond update at step 957840 UPDECI: Nonbond update at step 957860 UPDECI: Nonbond update at step 957880 DYNA> 957900 1915.80000 -3768.65856 2044.32676 -5812.98532 299.62197 DYNA PROP> 20.82286 -3746.69141 2101.22520 21.96715 1869.37041 DYNA INTERN> 655.18893 924.28195 0.00000 387.22371 303.17311 DYNA EXTERN> -1831.90392 -3694.16220 0.00000 -2556.78691 0.00000 DYNA PRESS> 0.00000 -1246.24694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 957900 UPDECI: Nonbond update at step 957920 UPDECI: Nonbond update at step 957940 UPDECI: Nonbond update at step 957960 UPDECI: Nonbond update at step 957980 DYNA> 958000 1916.00000 -3767.91652 2040.60428 -5808.52080 299.07639 DYNA PROP> 21.14353 -3747.12068 2098.13901 20.79585 592.34508 DYNA INTERN> 656.58156 927.07569 0.00000 382.56966 292.58513 DYNA EXTERN> -1835.50153 -3664.73825 0.00000 -2567.09307 0.00000 DYNA PRESS> 0.00000 -394.89672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1916.00000 -3766.91435 2035.42536 -5802.33971 298.31735 AVER PROP> 21.24193 -3747.37043 2094.05758 19.54392 2061.91498 AVER INTERN> 668.99064 943.25793 0.00000 369.49821 304.79246 AVER EXTERN> -1827.75299 -3699.04208 0.00000 -2562.08388 0.00000 AVER PRESS> 0.00000 -1374.60998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1916.00000 1.08719 23.89596 24.60144 3.50226 FLUC PROP> 0.20917 0.36940 23.21817 1.11587 704.56025 FLUC INTERN> 17.31007 19.19307 0.00000 10.66746 12.44628 FLUC EXTERN> 20.34991 19.30349 0.00000 6.86081 0.00000 FLUC PRESS> 0.00000 469.70683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.79206480E-05 9.79206480E-05 E AT STEP 0 : -3747.4194 -3747.4194 CORR. COEFFICIENT : 7.65225943E-02 7.65225943E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 958000 1916.00000 -3767.91652 2040.60428 -5808.52080 299.07639 DYNA PROP> 21.14353 -3749.01562 2098.13901 18.90090 592.34508 DYNA INTERN> 656.58156 927.07569 0.00000 382.56966 292.58513 DYNA EXTERN> -1835.50153 -3664.73825 0.00000 -2567.09307 0.00000 DYNA PRESS> 0.00000 -394.89672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958000 UPDECI: Nonbond update at step 958020 UPDECI: Nonbond update at step 958040 UPDECI: Nonbond update at step 958060 UPDECI: Nonbond update at step 958080 DYNA> 958100 1916.20000 -3764.48931 2020.16972 -5784.65903 296.08145 DYNA PROP> 21.48516 -3746.17318 2080.01257 18.31613 2262.43703 DYNA INTERN> 693.13360 953.04757 0.00000 360.05718 298.98437 DYNA EXTERN> -1823.85545 -3709.16327 0.00000 -2556.86303 0.00000 DYNA PRESS> 0.00000 -1508.29135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958100 UPDECI: Nonbond update at step 958120 UPDECI: Nonbond update at step 958140 UPDECI: Nonbond update at step 958160 UPDECI: Nonbond update at step 958180 DYNA> 958200 1916.40000 -3766.05731 2068.69291 -5834.75022 303.19313 DYNA PROP> 21.12215 -3745.23858 2126.32412 20.81873 2833.10851 DYNA INTERN> 662.28398 909.41517 0.00000 352.32995 314.39673 DYNA EXTERN> -1815.71645 -3699.56430 0.00000 -2557.89530 0.00000 DYNA PRESS> 0.00000 -1888.73900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 958200 1916.40000 -3766.05731 2068.69291 -5834.75022 303.19313 DYNA PROP> 21.12215 -3740.49357 2126.32412 25.56374 2833.10851 DYNA INTERN> 662.28398 909.41517 0.00000 352.32995 314.39673 DYNA EXTERN> -1815.71645 -3699.56430 0.00000 -2557.89530 0.00000 DYNA PRESS> 0.00000 -1888.73900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958200 UPDECI: Nonbond update at step 958220 UPDECI: Nonbond update at step 958240 UPDECI: Nonbond update at step 958260 UPDECI: Nonbond update at step 958280 DYNA> 958300 1916.60000 -3767.58202 2091.53236 -5859.11438 306.54055 DYNA PROP> 21.28515 -3746.92378 2149.06993 20.65824 1555.48693 DYNA INTERN> 672.68896 896.64984 0.00000 385.21263 304.81266 DYNA EXTERN> -1836.64091 -3696.85113 0.00000 -2584.98643 0.00000 DYNA PRESS> 0.00000 -1036.99129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958300 UPDECI: Nonbond update at step 958320 UPDECI: Nonbond update at step 958340 UPDECI: Nonbond update at step 958360 UPDECI: Nonbond update at step 958380 DYNA> 958400 1916.80000 -3766.47821 1986.03829 -5752.51650 291.07905 DYNA PROP> 21.25626 -3746.84382 2044.86390 19.63439 3100.93659 DYNA INTERN> 683.94926 963.54353 0.00000 392.62608 295.58402 DYNA EXTERN> -1801.31373 -3704.89573 0.00000 -2582.00994 0.00000 DYNA PRESS> 0.00000 -2067.29106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 958400 1916.80000 -3766.47821 1986.03829 -5752.51650 291.07905 DYNA PROP> 21.25626 -3750.73746 2044.86390 15.74075 3100.93659 DYNA INTERN> 683.94926 963.54353 0.00000 392.62608 295.58402 DYNA EXTERN> -1801.31373 -3704.89573 0.00000 -2582.00994 0.00000 DYNA PRESS> 0.00000 -2067.29106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958400 UPDECI: Nonbond update at step 958420 UPDECI: Nonbond update at step 958440 UPDECI: Nonbond update at step 958460 UPDECI: Nonbond update at step 958480 DYNA> 958500 1917.00000 -3769.08671 2039.16363 -5808.25035 298.86525 DYNA PROP> 20.98615 -3747.57161 2096.12459 21.51511 1533.24591 DYNA INTERN> 656.55571 962.97907 0.00000 350.79468 287.76904 DYNA EXTERN> -1800.29144 -3661.22628 0.00000 -2604.83112 0.00000 DYNA PRESS> 0.00000 -1022.16394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958500 UPDECI: Nonbond update at step 958520 UPDECI: Nonbond update at step 958540 UPDECI: Nonbond update at step 958560 UPDECI: Nonbond update at step 958580 DYNA> 958600 1917.20000 -3766.41712 2050.37197 -5816.78909 300.50797 DYNA PROP> 21.52209 -3747.81838 2109.73398 18.59875 2969.45694 DYNA INTERN> 678.32559 926.91077 0.00000 388.43096 295.13767 DYNA EXTERN> -1829.85348 -3677.61022 0.00000 -2598.13038 0.00000 DYNA PRESS> 0.00000 -1979.63796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 958600 1917.20000 -3766.41712 2050.37197 -5816.78909 300.50797 DYNA PROP> 21.52209 -3745.97351 2109.73398 20.44362 2969.45694 DYNA INTERN> 678.32559 926.91077 0.00000 388.43096 295.13767 DYNA EXTERN> -1829.85348 -3677.61022 0.00000 -2598.13038 0.00000 DYNA PRESS> 0.00000 -1979.63796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958600 UPDECI: Nonbond update at step 958620 UPDECI: Nonbond update at step 958640 UPDECI: Nonbond update at step 958660 UPDECI: Nonbond update at step 958680 DYNA> 958700 1917.40000 -3766.79640 2021.81716 -5788.61355 296.32290 DYNA PROP> 21.29520 -3746.89722 2080.70677 19.89918 1639.74951 DYNA INTERN> 659.92249 961.87411 0.00000 389.71440 292.80709 DYNA EXTERN> -1816.88946 -3697.39960 0.00000 -2578.64258 0.00000 DYNA PRESS> 0.00000 -1093.16634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958700 UPDECI: Nonbond update at step 958720 UPDECI: Nonbond update at step 958740 UPDECI: Nonbond update at step 958760 UPDECI: Nonbond update at step 958780 DYNA> 958800 1917.60000 -3766.88852 2046.01588 -5812.90440 299.86953 DYNA PROP> 21.42002 -3747.46986 2104.97384 19.41866 2250.75412 DYNA INTERN> 676.53593 944.92773 0.00000 373.38118 293.28774 DYNA EXTERN> -1793.15404 -3730.22801 0.00000 -2577.65492 0.00000 DYNA PRESS> 0.00000 -1500.50275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 958800 1917.60000 -3766.88852 2046.01588 -5812.90440 299.86953 DYNA PROP> 21.42002 -3754.27019 2104.97384 12.61832 2250.75412 DYNA INTERN> 676.53593 944.92773 0.00000 373.38118 293.28774 DYNA EXTERN> -1793.15404 -3730.22801 0.00000 -2577.65492 0.00000 DYNA PRESS> 0.00000 -1500.50275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958800 UPDECI: Nonbond update at step 958820 UPDECI: Nonbond update at step 958840 UPDECI: Nonbond update at step 958860 UPDECI: Nonbond update at step 958880 DYNA> 958900 1917.80000 -3768.13676 2075.58761 -5843.72437 304.20364 DYNA PROP> 20.93359 -3745.89997 2131.61389 22.23679 2437.28390 DYNA INTERN> 644.60331 906.98028 0.00000 393.31830 297.93180 DYNA EXTERN> -1821.35719 -3702.29537 0.00000 -2562.90550 0.00000 DYNA PRESS> 0.00000 -1624.85594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 958900 UPDECI: Nonbond update at step 958920 UPDECI: Nonbond update at step 958940 UPDECI: Nonbond update at step 958960 UPDECI: Nonbond update at step 958980 DYNA> 959000 1918.00000 -3765.35746 2053.89431 -5819.25178 301.02421 DYNA PROP> 21.14605 -3745.80086 2112.85253 19.55660 2449.96916 DYNA INTERN> 646.95916 960.45695 0.00000 361.03370 309.17943 DYNA EXTERN> -1852.80878 -3677.40061 0.00000 -2566.67162 0.00000 DYNA PRESS> 0.00000 -1633.31277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1918.00000 -3766.28102 2034.76432 -5801.04535 298.22047 AVER PROP> 21.24231 -3746.71274 2093.47561 19.56828 2096.49038 AVER INTERN> 667.13069 945.28698 0.00000 373.63466 298.64601 AVER EXTERN> -1815.41404 -3694.00484 0.00000 -2576.32480 0.00000 AVER PRESS> 0.00000 -1397.66025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1918.00000 1.31644 24.40669 24.95738 3.57711 FLUC PROP> 0.22825 0.68766 23.69186 1.22456 745.88403 FLUC INTERN> 18.41730 19.77499 0.00000 14.67937 12.30597 FLUC EXTERN> 21.09605 19.13793 0.00000 13.44528 0.00000 FLUC PRESS> 0.00000 497.25602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.98517428E-05 -3.98517428E-05 E AT STEP 0 : -3746.6928 -3746.6928 CORR. COEFFICIENT : -1.67295630E-02 -1.67295630E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 959000 1918.00000 -3765.35746 2053.89431 -5819.25178 301.02421 DYNA PROP> 21.14605 -3748.43678 2112.85253 16.92068 2449.96916 DYNA INTERN> 646.95916 960.45695 0.00000 361.03370 309.17943 DYNA EXTERN> -1852.80878 -3677.40061 0.00000 -2566.67162 0.00000 DYNA PRESS> 0.00000 -1633.31277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959000 UPDECI: Nonbond update at step 959020 UPDECI: Nonbond update at step 959040 UPDECI: Nonbond update at step 959060 UPDECI: Nonbond update at step 959080 DYNA> 959100 1918.20000 -3764.15141 2047.09712 -5811.24853 300.02800 DYNA PROP> 21.47964 -3745.31242 2107.00284 18.83899 1565.00433 DYNA INTERN> 675.34731 899.96174 0.00000 362.95497 308.94959 DYNA EXTERN> -1781.42818 -3723.46583 0.00000 -2553.56814 0.00000 DYNA PRESS> 0.00000 -1043.33622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959100 UPDECI: Nonbond update at step 959120 UPDECI: Nonbond update at step 959140 UPDECI: Nonbond update at step 959160 UPDECI: Nonbond update at step 959180 DYNA> 959200 1918.40000 -3763.98994 2050.77441 -5814.76435 300.56695 DYNA PROP> 21.44200 -3744.90116 2110.16201 19.08877 2950.44540 DYNA INTERN> 681.08744 928.56263 0.00000 371.99904 314.61047 DYNA EXTERN> -1836.48696 -3713.50986 0.00000 -2561.02711 0.00000 DYNA PRESS> 0.00000 -1966.96360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 959200 1918.40000 -3763.98994 2050.77441 -5814.76435 300.56695 DYNA PROP> 21.44200 -3737.07975 2110.16201 26.91018 2950.44540 DYNA INTERN> 681.08744 928.56263 0.00000 371.99904 314.61047 DYNA EXTERN> -1836.48696 -3713.50986 0.00000 -2561.02711 0.00000 DYNA PRESS> 0.00000 -1966.96360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959200 UPDECI: Nonbond update at step 959220 UPDECI: Nonbond update at step 959240 UPDECI: Nonbond update at step 959260 UPDECI: Nonbond update at step 959280 DYNA> 959300 1918.60000 -3766.19211 2013.50771 -5779.69983 295.10505 DYNA PROP> 21.01041 -3745.16323 2070.68003 21.02889 1918.79055 DYNA INTERN> 649.64571 934.42451 0.00000 377.78525 304.48669 DYNA EXTERN> -1812.93510 -3677.27558 0.00000 -2555.83131 0.00000 DYNA PRESS> 0.00000 -1279.19370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959300 UPDECI: Nonbond update at step 959320 UPDECI: Nonbond update at step 959340 UPDECI: Nonbond update at step 959360 UPDECI: Nonbond update at step 959380 DYNA> 959400 1918.80000 -3762.25943 2001.08159 -5763.34101 293.28384 DYNA PROP> 21.70393 -3746.28680 2062.21680 15.97263 968.15252 DYNA INTERN> 696.04558 940.00989 0.00000 377.24385 307.12525 DYNA EXTERN> -1826.36147 -3692.74239 0.00000 -2564.66173 0.00000 DYNA PRESS> 0.00000 -645.43502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 959400 1918.80000 -3762.25943 2001.08159 -5763.34101 293.28384 DYNA PROP> 21.70393 -3741.29928 2062.21680 20.96015 968.15252 DYNA INTERN> 696.04558 940.00989 0.00000 377.24385 307.12525 DYNA EXTERN> -1826.36147 -3692.74239 0.00000 -2564.66173 0.00000 DYNA PRESS> 0.00000 -645.43502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959400 UPDECI: Nonbond update at step 959420 UPDECI: Nonbond update at step 959440 UPDECI: Nonbond update at step 959460 UPDECI: Nonbond update at step 959480 DYNA> 959500 1919.00000 -3766.43914 2038.01486 -5804.45401 298.69688 DYNA PROP> 20.81643 -3745.99652 2095.01298 20.44262 2932.55441 DYNA INTERN> 670.62903 921.55010 0.00000 392.12948 308.01024 DYNA EXTERN> -1832.06915 -3682.11672 0.00000 -2582.58698 0.00000 DYNA PRESS> 0.00000 -1955.03628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959500 UPDECI: Nonbond update at step 959520 UPDECI: Nonbond update at step 959540 UPDECI: Nonbond update at step 959560 UPDECI: Nonbond update at step 959580 DYNA> 959600 1919.20000 -3765.22761 2052.04602 -5817.27363 300.75332 DYNA PROP> 21.11977 -3746.73046 2110.53283 18.49715 2180.81865 DYNA INTERN> 655.44919 939.14354 0.00000 379.37793 301.21834 DYNA EXTERN> -1810.78833 -3697.88342 0.00000 -2583.79088 0.00000 DYNA PRESS> 0.00000 -1453.87910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 959600 1919.20000 -3765.22761 2052.04602 -5817.27363 300.75332 DYNA PROP> 21.11977 -3741.65140 2110.53283 23.57621 2180.81865 DYNA INTERN> 655.44919 939.14354 0.00000 379.37793 301.21834 DYNA EXTERN> -1810.78833 -3697.88342 0.00000 -2583.79088 0.00000 DYNA PRESS> 0.00000 -1453.87910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959600 UPDECI: Nonbond update at step 959620 UPDECI: Nonbond update at step 959640 UPDECI: Nonbond update at step 959660 UPDECI: Nonbond update at step 959680 DYNA> 959700 1919.40000 -3763.79221 1996.85120 -5760.64341 292.66382 DYNA PROP> 21.14692 -3746.12870 2055.73213 17.66352 1096.23078 DYNA INTERN> 641.06461 946.48025 0.00000 395.12129 311.28242 DYNA EXTERN> -1817.70690 -3658.02300 0.00000 -2578.86208 0.00000 DYNA PRESS> 0.00000 -730.82052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959700 UPDECI: Nonbond update at step 959720 UPDECI: Nonbond update at step 959740 UPDECI: Nonbond update at step 959760 UPDECI: Nonbond update at step 959780 DYNA> 959800 1919.60000 -3764.83667 2030.16250 -5794.99917 297.54602 DYNA PROP> 20.97722 -3745.06599 2086.92707 19.77067 2625.03384 DYNA INTERN> 652.93951 939.84520 0.00000 383.60701 319.84080 DYNA EXTERN> -1836.77501 -3687.55134 0.00000 -2566.90534 0.00000 DYNA PRESS> 0.00000 -1750.02256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 959800 1919.60000 -3764.83667 2030.16250 -5794.99917 297.54602 DYNA PROP> 20.97722 -3743.84037 2086.92707 20.99630 2625.03384 DYNA INTERN> 652.93951 939.84520 0.00000 383.60701 319.84080 DYNA EXTERN> -1836.77501 -3687.55134 0.00000 -2566.90534 0.00000 DYNA PRESS> 0.00000 -1750.02256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959800 UPDECI: Nonbond update at step 959820 UPDECI: Nonbond update at step 959840 UPDECI: Nonbond update at step 959860 UPDECI: Nonbond update at step 959880 DYNA> 959900 1919.80000 -3763.70346 2039.40308 -5803.10654 298.90034 DYNA PROP> 21.06394 -3745.14510 2097.40832 18.55836 2199.08022 DYNA INTERN> 646.13891 984.40966 0.00000 367.12549 317.19156 DYNA EXTERN> -1837.67186 -3718.63560 0.00000 -2561.66470 0.00000 DYNA PRESS> 0.00000 -1466.05348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 959900 UPDECI: Nonbond update at step 959920 UPDECI: Nonbond update at step 959940 UPDECI: Nonbond update at step 959960 UPDECI: Nonbond update at step 959980 DYNA> 960000 1920.00000 -3762.64907 2024.80733 -5787.45640 296.76115 DYNA PROP> 21.40946 -3744.95195 2083.68007 17.69712 2306.22534 DYNA INTERN> 659.10978 959.75509 0.00000 387.02156 304.04469 DYNA EXTERN> -1824.73205 -3709.13994 0.00000 -2563.51553 0.00000 DYNA PRESS> 0.00000 -1537.48356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1920.00000 -3764.88587 2039.34064 -5804.22651 298.89119 AVER PROP> 21.09587 -3745.52209 2097.43671 19.36378 2141.06527 AVER INTERN> 658.68123 941.84112 0.00000 380.14478 303.07193 AVER EXTERN> -1822.36228 -3698.11747 0.00000 -2567.48581 0.00000 AVER PRESS> 0.00000 -1427.37684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1920.00000 1.33859 23.90655 24.71647 3.50381 FLUC PROP> 0.26646 0.55315 23.14666 1.34042 671.41276 FLUC INTERN> 18.58724 20.61253 0.00000 12.98888 12.96638 FLUC EXTERN> 17.47173 19.73907 0.00000 10.11884 0.00000 FLUC PRESS> 0.00000 447.60851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.07396661E-04 4.07396661E-04 E AT STEP 0 : -3745.7260 -3745.7260 CORR. COEFFICIENT : 0.21260878 0.21260878 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 960000 1920.00000 -3762.64907 2024.80733 -5787.45640 296.76115 DYNA PROP> 21.40946 -3747.86320 2083.68007 14.78587 2306.22534 DYNA INTERN> 659.10978 959.75509 0.00000 387.02156 304.04469 DYNA EXTERN> -1824.73205 -3709.13994 0.00000 -2563.51553 0.00000 DYNA PRESS> 0.00000 -1537.48356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960000 UPDECI: Nonbond update at step 960020 UPDECI: Nonbond update at step 960040 UPDECI: Nonbond update at step 960060 UPDECI: Nonbond update at step 960080 DYNA> 960100 1920.20000 -3764.15305 2050.80055 -5814.95360 300.57078 DYNA PROP> 21.01899 -3745.50052 2108.25135 18.65253 2362.86049 DYNA INTERN> 630.93929 947.85249 0.00000 390.90558 295.54083 DYNA EXTERN> -1801.24388 -3722.20310 0.00000 -2556.74482 0.00000 DYNA PRESS> 0.00000 -1575.24033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960100 UPDECI: Nonbond update at step 960120 UPDECI: Nonbond update at step 960140 UPDECI: Nonbond update at step 960160 UPDECI: Nonbond update at step 960180 DYNA> 960200 1920.40000 -3764.43426 2009.08346 -5773.51772 294.45661 DYNA PROP> 21.01055 -3745.48966 2066.50042 18.94460 970.76927 DYNA INTERN> 667.20615 920.12140 0.00000 400.79644 326.73486 DYNA EXTERN> -1801.88920 -3719.04950 0.00000 -2567.43788 0.00000 DYNA PRESS> 0.00000 -647.17951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 960200 1920.40000 -3764.43426 2009.08346 -5773.51772 294.45661 DYNA PROP> 21.01055 -3743.34180 2066.50042 21.09245 970.76927 DYNA INTERN> 667.20615 920.12140 0.00000 400.79644 326.73486 DYNA EXTERN> -1801.88920 -3719.04950 0.00000 -2567.43788 0.00000 DYNA PRESS> 0.00000 -647.17951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960200 UPDECI: Nonbond update at step 960220 UPDECI: Nonbond update at step 960240 UPDECI: Nonbond update at step 960260 UPDECI: Nonbond update at step 960280 DYNA> 960300 1920.60000 -3765.33661 2099.71019 -5865.04680 307.73911 DYNA PROP> 20.75660 -3745.22902 2156.73261 20.10759 1470.44729 DYNA INTERN> 636.75075 923.65061 0.00000 347.51107 300.21038 DYNA EXTERN> -1821.15572 -3677.58679 0.00000 -2574.42711 0.00000 DYNA PRESS> 0.00000 -980.29819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960300 UPDECI: Nonbond update at step 960320 UPDECI: Nonbond update at step 960340 UPDECI: Nonbond update at step 960360 UPDECI: Nonbond update at step 960380 DYNA> 960400 1920.80000 -3766.14553 2032.75539 -5798.90091 297.92604 DYNA PROP> 20.72708 -3745.48409 2089.42651 20.66144 1770.89542 DYNA INTERN> 618.40429 960.46994 0.00000 376.05625 320.89991 DYNA EXTERN> -1783.09387 -3718.04460 0.00000 -2573.59283 0.00000 DYNA PRESS> 0.00000 -1180.59695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 960400 1920.80000 -3766.14553 2032.75539 -5798.90091 297.92604 DYNA PROP> 20.72708 -3750.79938 2089.42651 15.34615 1770.89542 DYNA INTERN> 618.40429 960.46994 0.00000 376.05625 320.89991 DYNA EXTERN> -1783.09387 -3718.04460 0.00000 -2573.59283 0.00000 DYNA PRESS> 0.00000 -1180.59695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960400 UPDECI: Nonbond update at step 960420 UPDECI: Nonbond update at step 960440 UPDECI: Nonbond update at step 960460 UPDECI: Nonbond update at step 960480 DYNA> 960500 1921.00000 -3763.88746 2035.60258 -5799.49004 298.34333 DYNA PROP> 21.28960 -3745.46875 2094.73770 18.41871 2248.61971 DYNA INTERN> 676.99489 949.36757 0.00000 387.23674 286.32258 DYNA EXTERN> -1815.20208 -3705.11210 0.00000 -2579.09764 0.00000 DYNA PRESS> 0.00000 -1499.07980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960500 UPDECI: Nonbond update at step 960520 UPDECI: Nonbond update at step 960540 UPDECI: Nonbond update at step 960560 UPDECI: Nonbond update at step 960580 DYNA> 960600 1921.20000 -3765.07821 2079.30652 -5844.38472 304.74869 DYNA PROP> 21.19659 -3744.92733 2137.43224 20.15088 2725.49704 DYNA INTERN> 669.54144 918.46254 0.00000 358.06087 292.96321 DYNA EXTERN> -1817.81301 -3681.89272 0.00000 -2583.70706 0.00000 DYNA PRESS> 0.00000 -1816.99802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 960600 1921.20000 -3765.07821 2079.30652 -5844.38472 304.74869 DYNA PROP> 21.19659 -3746.02689 2137.43224 19.05132 2725.49704 DYNA INTERN> 669.54144 918.46254 0.00000 358.06087 292.96321 DYNA EXTERN> -1817.81301 -3681.89272 0.00000 -2583.70706 0.00000 DYNA PRESS> 0.00000 -1816.99802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960600 UPDECI: Nonbond update at step 960620 UPDECI: Nonbond update at step 960640 UPDECI: Nonbond update at step 960660 UPDECI: Nonbond update at step 960680 DYNA> 960700 1921.40000 -3763.49792 2057.86984 -5821.36776 301.60688 DYNA PROP> 21.31916 -3744.90682 2117.20965 18.59111 2206.34645 DYNA INTERN> 639.14629 948.99102 0.00000 343.63116 310.95352 DYNA EXTERN> -1814.36931 -3669.44806 0.00000 -2580.27238 0.00000 DYNA PRESS> 0.00000 -1470.89764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960700 UPDECI: Nonbond update at step 960720 UPDECI: Nonbond update at step 960740 UPDECI: Nonbond update at step 960760 UPDECI: Nonbond update at step 960780 DYNA> 960800 1921.60000 -3764.21830 2055.91082 -5820.12912 301.31976 DYNA PROP> 21.11096 -3744.30443 2113.63641 19.91387 2522.11404 DYNA INTERN> 657.19583 906.29351 0.00000 385.24986 318.87526 DYNA EXTERN> -1827.25882 -3683.50646 0.00000 -2576.97831 0.00000 DYNA PRESS> 0.00000 -1681.40936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 960800 1921.60000 -3764.21830 2055.91082 -5820.12912 301.31976 DYNA PROP> 21.11096 -3747.93204 2113.63641 16.28626 2522.11404 DYNA INTERN> 657.19583 906.29351 0.00000 385.24986 318.87526 DYNA EXTERN> -1827.25882 -3683.50646 0.00000 -2576.97831 0.00000 DYNA PRESS> 0.00000 -1681.40936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960800 UPDECI: Nonbond update at step 960820 UPDECI: Nonbond update at step 960840 UPDECI: Nonbond update at step 960860 UPDECI: Nonbond update at step 960880 DYNA> 960900 1921.80000 -3762.83573 2025.06645 -5787.90218 296.79912 DYNA PROP> 21.56525 -3744.43799 2084.92678 18.39774 1207.36465 DYNA INTERN> 697.64205 935.18248 0.00000 371.84119 305.50383 DYNA EXTERN> -1838.15856 -3685.47472 0.00000 -2574.43845 0.00000 DYNA PRESS> 0.00000 -804.90977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 960900 UPDECI: Nonbond update at step 960920 UPDECI: Nonbond update at step 960940 UPDECI: Nonbond update at step 960960 UPDECI: Nonbond update at step 960980 DYNA> 961000 1922.00000 -3765.52885 2047.70842 -5813.23728 300.11759 DYNA PROP> 20.93859 -3744.40796 2105.58289 21.12090 1797.85867 DYNA INTERN> 624.96489 943.35843 0.00000 408.85343 307.19489 DYNA EXTERN> -1825.81740 -3702.55052 0.00000 -2569.24100 0.00000 DYNA PRESS> 0.00000 -1198.57245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1922.00000 -3764.33327 2041.81306 -5806.14633 299.25355 AVER PROP> 21.10093 -3744.96915 2099.89689 19.36412 2078.77809 AVER INTERN> 658.95761 944.51073 0.00000 378.76890 303.71650 AVER EXTERN> -1814.88639 -3704.25718 0.00000 -2572.95649 0.00000 AVER PRESS> 0.00000 -1385.85206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1922.00000 1.13096 24.51584 25.17312 3.59311 FLUC PROP> 0.23274 0.54845 23.84482 1.14158 765.79776 FLUC INTERN> 18.76247 20.31730 0.00000 15.09163 12.78541 FLUC EXTERN> 21.19148 21.25959 0.00000 8.91909 0.00000 FLUC PRESS> 0.00000 510.53184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16150903E-03 1.16150903E-03 E AT STEP 0 : -3745.5505 -3745.5505 CORR. COEFFICIENT : 0.61135732 0.61135732 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 961000 1922.00000 -3765.52885 2047.70842 -5813.23728 300.11759 DYNA PROP> 20.93859 -3746.42556 2105.58289 19.10330 1797.85867 DYNA INTERN> 624.96489 943.35843 0.00000 408.85343 307.19489 DYNA EXTERN> -1825.81740 -3702.55052 0.00000 -2569.24100 0.00000 DYNA PRESS> 0.00000 -1198.57245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961000 UPDECI: Nonbond update at step 961020 UPDECI: Nonbond update at step 961040 UPDECI: Nonbond update at step 961060 UPDECI: Nonbond update at step 961080 DYNA> 961100 1922.20000 -3763.65767 2024.93665 -5788.59433 296.78010 DYNA PROP> 21.19860 -3744.18551 2083.91196 19.47216 1682.97989 DYNA INTERN> 648.84496 986.71302 0.00000 366.40333 305.14259 DYNA EXTERN> -1840.30389 -3692.32391 0.00000 -2563.07043 0.00000 DYNA PRESS> 0.00000 -1121.98659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961100 UPDECI: Nonbond update at step 961120 UPDECI: Nonbond update at step 961140 UPDECI: Nonbond update at step 961160 UPDECI: Nonbond update at step 961180 DYNA> 961200 1922.40000 -3765.01196 2075.12704 -5840.13900 304.13614 DYNA PROP> 21.02806 -3743.88133 2132.59388 21.13063 1667.92863 DYNA INTERN> 644.70231 928.23424 0.00000 351.20036 301.11151 DYNA EXTERN> -1810.41108 -3703.47355 0.00000 -2551.50280 0.00000 DYNA PRESS> 0.00000 -1111.95242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 961200 1922.40000 -3765.01196 2075.12704 -5840.13900 304.13614 DYNA PROP> 21.02806 -3747.97144 2132.59388 17.04053 1667.92863 DYNA INTERN> 644.70231 928.23424 0.00000 351.20036 301.11151 DYNA EXTERN> -1810.41108 -3703.47355 0.00000 -2551.50280 0.00000 DYNA PRESS> 0.00000 -1111.95242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961200 UPDECI: Nonbond update at step 961220 UPDECI: Nonbond update at step 961240 UPDECI: Nonbond update at step 961260 UPDECI: Nonbond update at step 961280 DYNA> 961300 1922.60000 -3762.69157 2043.55815 -5806.24971 299.50932 DYNA PROP> 21.39297 -3743.55532 2103.20979 19.13624 3004.28113 DYNA INTERN> 650.53284 957.68830 0.00000 366.98405 301.84599 DYNA EXTERN> -1817.38175 -3703.66458 0.00000 -2562.25456 0.00000 DYNA PRESS> 0.00000 -2002.85409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961300 UPDECI: Nonbond update at step 961320 UPDECI: Nonbond update at step 961340 UPDECI: Nonbond update at step 961360 UPDECI: Nonbond update at step 961380 DYNA> 961400 1922.80000 -3762.03820 2032.34571 -5794.38390 297.86599 DYNA PROP> 21.45243 -3743.00093 2092.37481 19.03727 2970.06160 DYNA INTERN> 683.41821 925.59813 0.00000 389.53319 318.91598 DYNA EXTERN> -1813.21087 -3743.86647 0.00000 -2554.77207 0.00000 DYNA PRESS> 0.00000 -1980.04107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 961400 1922.80000 -3762.03820 2032.34571 -5794.38390 297.86599 DYNA PROP> 21.45243 -3741.16580 2092.37481 20.87240 2970.06160 DYNA INTERN> 683.41821 925.59813 0.00000 389.53319 318.91598 DYNA EXTERN> -1813.21087 -3743.86647 0.00000 -2554.77207 0.00000 DYNA PRESS> 0.00000 -1980.04107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961400 UPDECI: Nonbond update at step 961420 UPDECI: Nonbond update at step 961440 UPDECI: Nonbond update at step 961460 UPDECI: Nonbond update at step 961480 DYNA> 961500 1923.00000 -3761.63806 2032.23741 -5793.87546 297.85012 DYNA PROP> 21.61732 -3743.68063 2092.67230 17.95743 1626.61132 DYNA INTERN> 682.54563 942.33732 0.00000 397.03537 299.11865 DYNA EXTERN> -1868.12711 -3694.25147 0.00000 -2552.53385 0.00000 DYNA PRESS> 0.00000 -1084.40755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961500 UPDECI: Nonbond update at step 961520 UPDECI: Nonbond update at step 961540 UPDECI: Nonbond update at step 961560 UPDECI: Nonbond update at step 961580 DYNA> 961600 1923.20000 -3762.71171 2021.88919 -5784.60091 296.33346 DYNA PROP> 21.22948 -3743.92389 2081.01980 18.78783 1640.83294 DYNA INTERN> 666.84167 942.82934 0.00000 397.62692 300.32861 DYNA EXTERN> -1864.46360 -3653.57508 0.00000 -2574.18876 0.00000 DYNA PRESS> 0.00000 -1093.88863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 961600 1923.20000 -3762.71171 2021.88919 -5784.60091 296.33346 DYNA PROP> 21.22948 -3741.12948 2081.01980 21.58224 1640.83294 DYNA INTERN> 666.84167 942.82934 0.00000 397.62692 300.32861 DYNA EXTERN> -1864.46360 -3653.57508 0.00000 -2574.18876 0.00000 DYNA PRESS> 0.00000 -1093.88863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961600 UPDECI: Nonbond update at step 961620 UPDECI: Nonbond update at step 961640 UPDECI: Nonbond update at step 961660 UPDECI: Nonbond update at step 961680 DYNA> 961700 1923.40000 -3762.81295 1993.21994 -5756.03289 292.13162 DYNA PROP> 21.59589 -3743.87965 2053.44254 18.93330 2992.10135 DYNA INTERN> 680.69819 955.98474 0.00000 407.55874 304.95094 DYNA EXTERN> -1830.93358 -3700.56194 0.00000 -2573.73001 0.00000 DYNA PRESS> 0.00000 -1994.73423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961700 UPDECI: Nonbond update at step 961720 UPDECI: Nonbond update at step 961740 UPDECI: Nonbond update at step 961760 UPDECI: Nonbond update at step 961780 DYNA> 961800 1923.60000 -3763.72826 2034.59558 -5798.32384 298.19574 DYNA PROP> 21.22976 -3742.45269 2092.25015 21.27557 1673.04994 DYNA INTERN> 674.73974 960.40159 0.00000 383.18038 285.11127 DYNA EXTERN> -1861.49946 -3680.33699 0.00000 -2559.92037 0.00000 DYNA PRESS> 0.00000 -1115.36663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 961800 1923.60000 -3763.72826 2034.59558 -5798.32384 298.19574 DYNA PROP> 21.22976 -3741.26849 2092.25015 22.45977 1673.04994 DYNA INTERN> 674.73974 960.40159 0.00000 383.18038 285.11127 DYNA EXTERN> -1861.49946 -3680.33699 0.00000 -2559.92037 0.00000 DYNA PRESS> 0.00000 -1115.36663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961800 UPDECI: Nonbond update at step 961820 UPDECI: Nonbond update at step 961840 UPDECI: Nonbond update at step 961860 UPDECI: Nonbond update at step 961880 DYNA> 961900 1923.80000 -3763.10942 2056.19967 -5819.30909 301.36209 DYNA PROP> 21.42586 -3742.62650 2115.02506 20.48293 812.80347 DYNA INTERN> 667.61138 935.49971 0.00000 372.02583 280.13057 DYNA EXTERN> -1805.24537 -3713.46600 0.00000 -2555.86520 0.00000 DYNA PRESS> 0.00000 -541.86898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 961900 UPDECI: Nonbond update at step 961920 UPDECI: Nonbond update at step 961940 UPDECI: Nonbond update at step 961960 UPDECI: Nonbond update at step 961980 DYNA> 962000 1924.00000 -3761.71885 2047.80970 -5809.52855 300.13244 DYNA PROP> 21.40957 -3742.19761 2106.97759 19.52124 1947.17246 DYNA INTERN> 670.91811 944.94575 0.00000 366.62882 281.87391 DYNA EXTERN> -1845.31469 -3671.57807 0.00000 -2557.00238 0.00000 DYNA PRESS> 0.00000 -1298.11497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1924.00000 -3763.04347 2043.13099 -5806.17446 299.44671 AVER PROP> 21.35062 -3743.36646 2102.15856 19.67701 2096.45550 AVER INTERN> 669.17158 939.24286 0.00000 378.66633 295.98708 AVER EXTERN> -1829.11990 -3698.68484 0.00000 -2561.43756 0.00000 AVER PRESS> 0.00000 -1397.63700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1924.00000 1.06696 23.61158 24.12389 3.46058 FLUC PROP> 0.19821 0.58538 23.08672 1.00902 683.08021 FLUC INTERN> 16.22349 21.80260 0.00000 14.52188 12.30507 FLUC EXTERN> 19.36992 19.54342 0.00000 6.84560 0.00000 FLUC PRESS> 0.00000 455.38681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45885898E-03 1.45885898E-03 E AT STEP 0 : -3744.0966 -3744.0966 CORR. COEFFICIENT : 0.71942468 0.71942468 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 962000 1924.00000 -3761.71885 2047.80970 -5809.52855 300.13244 DYNA PROP> 21.40957 -3733.60928 2106.97759 28.10956 1947.17246 DYNA INTERN> 670.91811 944.94575 0.00000 366.62882 281.87391 DYNA EXTERN> -1845.31469 -3671.57807 0.00000 -2557.00238 0.00000 DYNA PRESS> 0.00000 -1298.11497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962000 UPDECI: Nonbond update at step 962020 UPDECI: Nonbond update at step 962040 UPDECI: Nonbond update at step 962060 UPDECI: Nonbond update at step 962080 DYNA> 962100 1924.20000 -3761.68768 2038.66990 -5800.35758 298.79288 DYNA PROP> 21.33119 -3742.50182 2097.88873 19.18586 3433.56942 DYNA INTERN> 685.77136 926.25849 0.00000 395.11859 289.11086 DYNA EXTERN> -1844.02804 -3696.13932 0.00000 -2556.44951 0.00000 DYNA PRESS> 0.00000 -2289.04628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962100 UPDECI: Nonbond update at step 962120 UPDECI: Nonbond update at step 962140 UPDECI: Nonbond update at step 962160 UPDECI: Nonbond update at step 962180 DYNA> 962200 1924.40000 -3762.47955 1998.93180 -5761.41135 292.96876 DYNA PROP> 21.27801 -3743.02801 2057.51795 19.45154 2330.97406 DYNA INTERN> 658.25903 953.09170 0.00000 400.77547 291.88614 DYNA EXTERN> -1828.85901 -3665.09629 0.00000 -2571.46840 0.00000 DYNA PRESS> 0.00000 -1553.98271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 962200 1924.40000 -3762.47955 1998.93180 -5761.41135 292.96876 DYNA PROP> 21.27801 -3741.41978 2057.51795 21.05977 2330.97406 DYNA INTERN> 658.25903 953.09170 0.00000 400.77547 291.88614 DYNA EXTERN> -1828.85901 -3665.09629 0.00000 -2571.46840 0.00000 DYNA PRESS> 0.00000 -1553.98271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962200 UPDECI: Nonbond update at step 962220 UPDECI: Nonbond update at step 962240 UPDECI: Nonbond update at step 962260 UPDECI: Nonbond update at step 962280 DYNA> 962300 1924.60000 -3762.73158 2055.89626 -5818.62784 301.31762 DYNA PROP> 21.28362 -3742.80233 2114.47232 19.92925 1835.92262 DYNA INTERN> 658.76640 944.49907 0.00000 359.18917 295.77954 DYNA EXTERN> -1829.98408 -3682.39488 0.00000 -2564.48305 0.00000 DYNA PRESS> 0.00000 -1223.94841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962300 UPDECI: Nonbond update at step 962320 UPDECI: Nonbond update at step 962340 UPDECI: Nonbond update at step 962360 UPDECI: Nonbond update at step 962380 DYNA> 962400 1924.80000 -3762.77992 2029.82628 -5792.60620 297.49674 DYNA PROP> 21.29903 -3743.03277 2089.01297 19.74715 2968.68073 DYNA INTERN> 672.32190 931.16194 0.00000 385.52065 300.59759 DYNA EXTERN> -1828.74799 -3689.26525 0.00000 -2564.19503 0.00000 DYNA PRESS> 0.00000 -1979.12049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 962400 1924.80000 -3762.77992 2029.82628 -5792.60620 297.49674 DYNA PROP> 21.29903 -3743.95059 2089.01297 18.82933 2968.68073 DYNA INTERN> 672.32190 931.16194 0.00000 385.52065 300.59759 DYNA EXTERN> -1828.74799 -3689.26525 0.00000 -2564.19503 0.00000 DYNA PRESS> 0.00000 -1979.12049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962400 UPDECI: Nonbond update at step 962420 UPDECI: Nonbond update at step 962440 UPDECI: Nonbond update at step 962460 UPDECI: Nonbond update at step 962480 DYNA> 962500 1925.00000 -3761.33839 2028.01556 -5789.35394 297.23135 DYNA PROP> 21.43550 -3742.37533 2087.75608 18.96305 1469.25558 DYNA INTERN> 673.01460 961.11419 0.00000 366.23288 284.81936 DYNA EXTERN> -1796.16729 -3712.10783 0.00000 -2566.25986 0.00000 DYNA PRESS> 0.00000 -979.50372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962500 UPDECI: Nonbond update at step 962520 UPDECI: Nonbond update at step 962540 UPDECI: Nonbond update at step 962560 UPDECI: Nonbond update at step 962580 DYNA> 962600 1925.20000 -3760.18871 2030.55713 -5790.74584 297.60385 DYNA PROP> 21.28755 -3741.78825 2089.74135 18.40046 2256.89996 DYNA INTERN> 663.47616 965.46941 0.00000 373.39445 325.76185 DYNA EXTERN> -1849.07752 -3699.25480 0.00000 -2570.51540 0.00000 DYNA PRESS> 0.00000 -1504.59997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 962600 1925.20000 -3760.18871 2030.55713 -5790.74584 297.60385 DYNA PROP> 21.28755 -3741.69420 2089.74135 18.49451 2256.89996 DYNA INTERN> 663.47616 965.46941 0.00000 373.39445 325.76185 DYNA EXTERN> -1849.07752 -3699.25480 0.00000 -2570.51540 0.00000 DYNA PRESS> 0.00000 -1504.59997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962600 UPDECI: Nonbond update at step 962620 UPDECI: Nonbond update at step 962640 UPDECI: Nonbond update at step 962660 UPDECI: Nonbond update at step 962680 DYNA> 962700 1925.40000 -3760.60315 2041.69912 -5802.30227 299.23685 DYNA PROP> 21.01841 -3740.69202 2099.72334 19.91113 963.40874 DYNA INTERN> 621.75743 976.74009 0.00000 396.40375 294.80208 DYNA EXTERN> -1829.90243 -3721.28355 0.00000 -2540.81963 0.00000 DYNA PRESS> 0.00000 -642.27249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962700 UPDECI: Nonbond update at step 962720 UPDECI: Nonbond update at step 962740 UPDECI: Nonbond update at step 962760 UPDECI: Nonbond update at step 962780 DYNA> 962800 1925.60000 -3760.10747 2029.51128 -5789.61875 297.45057 DYNA PROP> 21.19980 -3740.30986 2086.80502 19.79762 595.86785 DYNA INTERN> 663.63582 935.63537 0.00000 406.50674 295.66065 DYNA EXTERN> -1853.87950 -3692.42322 0.00000 -2544.75462 0.00000 DYNA PRESS> 0.00000 -397.24523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 962800 1925.60000 -3760.10747 2029.51128 -5789.61875 297.45057 DYNA PROP> 21.19980 -3740.90293 2086.80502 19.20454 595.86785 DYNA INTERN> 663.63582 935.63537 0.00000 406.50674 295.66065 DYNA EXTERN> -1853.87950 -3692.42322 0.00000 -2544.75462 0.00000 DYNA PRESS> 0.00000 -397.24523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962800 UPDECI: Nonbond update at step 962820 UPDECI: Nonbond update at step 962840 UPDECI: Nonbond update at step 962860 UPDECI: Nonbond update at step 962880 DYNA> 962900 1925.80000 -3761.51517 2077.65619 -5839.17137 304.50682 DYNA PROP> 20.85938 -3740.15433 2133.94114 21.36084 1322.83205 DYNA INTERN> 638.53793 942.24837 0.00000 377.27720 295.96579 DYNA EXTERN> -1827.56008 -3718.12881 0.00000 -2547.51177 0.00000 DYNA PRESS> 0.00000 -881.88803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 962900 UPDECI: Nonbond update at step 962920 UPDECI: Nonbond update at step 962940 UPDECI: Nonbond update at step 962960 UPDECI: Nonbond update at step 962980 DYNA> 963000 1926.00000 -3761.31007 2082.36258 -5843.67266 305.19660 DYNA PROP> 20.84718 -3740.07040 2138.78004 21.23967 2177.74952 DYNA INTERN> 646.73787 935.17067 0.00000 393.88810 304.41345 DYNA EXTERN> -1875.28926 -3697.47695 0.00000 -2551.11655 0.00000 DYNA PRESS> 0.00000 -1451.83301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1926.00000 -3761.27825 2040.05475 -5801.33301 298.99585 AVER PROP> 21.29934 -3741.75477 2098.62674 19.52349 2102.68866 AVER INTERN> 668.24157 938.38149 0.00000 381.01394 299.57015 AVER EXTERN> -1836.42422 -3694.01498 0.00000 -2558.10095 0.00000 AVER PRESS> 0.00000 -1401.79244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1926.00000 1.49733 21.66785 22.24381 3.17570 FLUC PROP> 0.19913 1.03690 21.06109 1.05546 731.98865 FLUC INTERN> 17.22855 18.86992 0.00000 12.91566 10.49570 FLUC EXTERN> 18.18616 19.67938 0.00000 12.14922 0.00000 FLUC PRESS> 0.00000 487.99243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.14128509E-03 3.14128509E-03 E AT STEP 0 : -3743.3270 -3743.3270 CORR. COEFFICIENT : 0.87453600 0.87453600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 963000 1926.00000 -3761.31007 2082.36258 -5843.67266 305.19660 DYNA PROP> 20.84718 -3737.99050 2138.78004 23.31957 2177.74952 DYNA INTERN> 646.73787 935.17067 0.00000 393.88810 304.41345 DYNA EXTERN> -1875.28926 -3697.47695 0.00000 -2551.11655 0.00000 DYNA PRESS> 0.00000 -1451.83301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963000 UPDECI: Nonbond update at step 963020 UPDECI: Nonbond update at step 963040 UPDECI: Nonbond update at step 963060 UPDECI: Nonbond update at step 963080 DYNA> 963100 1926.20000 -3758.11316 2018.17266 -5776.28582 295.78875 DYNA PROP> 21.47350 -3739.92500 2077.51890 18.18815 1444.91985 DYNA INTERN> 676.15666 920.24428 0.00000 375.09029 291.15242 DYNA EXTERN> -1771.48818 -3725.52074 0.00000 -2541.92055 0.00000 DYNA PRESS> 0.00000 -963.27990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963100 UPDECI: Nonbond update at step 963120 UPDECI: Nonbond update at step 963140 UPDECI: Nonbond update at step 963160 UPDECI: Nonbond update at step 963180 DYNA> 963200 1926.40000 -3758.53299 2022.09677 -5780.62976 296.36388 DYNA PROP> 21.16917 -3739.90465 2080.55880 18.62834 3008.68197 DYNA INTERN> 647.42172 958.74303 0.00000 409.40950 304.49401 DYNA EXTERN> -1844.49303 -3701.79594 0.00000 -2554.40906 0.00000 DYNA PRESS> 0.00000 -2005.78798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 963200 1926.40000 -3758.53299 2022.09677 -5780.62976 296.36388 DYNA PROP> 21.16917 -3744.11938 2080.55880 14.41361 3008.68197 DYNA INTERN> 647.42172 958.74303 0.00000 409.40950 304.49401 DYNA EXTERN> -1844.49303 -3701.79594 0.00000 -2554.40906 0.00000 DYNA PRESS> 0.00000 -2005.78798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963200 UPDECI: Nonbond update at step 963220 UPDECI: Nonbond update at step 963240 UPDECI: Nonbond update at step 963260 UPDECI: Nonbond update at step 963280 DYNA> 963300 1926.60000 -3757.85305 2060.87871 -5818.73176 302.04786 DYNA PROP> 21.45947 -3739.85746 2120.11528 17.99559 1568.41426 DYNA INTERN> 672.01952 922.03221 0.00000 377.69653 287.37278 DYNA EXTERN> -1838.69421 -3694.63533 0.00000 -2544.52327 0.00000 DYNA PRESS> 0.00000 -1045.60951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963300 UPDECI: Nonbond update at step 963320 UPDECI: Nonbond update at step 963340 UPDECI: Nonbond update at step 963360 UPDECI: Nonbond update at step 963380 DYNA> 963400 1926.80000 -3757.79449 2027.91817 -5785.71266 297.21708 DYNA PROP> 21.53887 -3740.46174 2088.11625 17.33276 2323.53487 DYNA INTERN> 676.67284 941.17963 0.00000 402.45090 294.57225 DYNA EXTERN> -1826.57785 -3724.37349 0.00000 -2549.63695 0.00000 DYNA PRESS> 0.00000 -1549.02325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 963400 1926.80000 -3757.79449 2027.91817 -5785.71266 297.21708 DYNA PROP> 21.53887 -3735.97483 2088.11625 21.81966 2323.53487 DYNA INTERN> 676.67284 941.17963 0.00000 402.45090 294.57225 DYNA EXTERN> -1826.57785 -3724.37349 0.00000 -2549.63695 0.00000 DYNA PRESS> 0.00000 -1549.02325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963400 UPDECI: Nonbond update at step 963420 UPDECI: Nonbond update at step 963440 UPDECI: Nonbond update at step 963460 UPDECI: Nonbond update at step 963480 DYNA> 963500 1927.00000 -3758.74576 2029.18382 -5787.92958 297.40258 DYNA PROP> 21.57361 -3741.01237 2089.00849 17.73340 1615.98352 DYNA INTERN> 675.45574 947.78382 0.00000 392.03821 298.33098 DYNA EXTERN> -1858.85640 -3691.92661 0.00000 -2550.75533 0.00000 DYNA PRESS> 0.00000 -1077.32235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963500 UPDECI: Nonbond update at step 963520 UPDECI: Nonbond update at step 963540 UPDECI: Nonbond update at step 963560 UPDECI: Nonbond update at step 963580 DYNA> 963600 1927.20000 -3762.37217 2103.18305 -5865.55522 308.24810 DYNA PROP> 20.83565 -3739.68551 2159.40876 22.68666 1667.79890 DYNA INTERN> 640.63169 916.66516 0.00000 398.53690 283.24092 DYNA EXTERN> -1877.61588 -3674.13190 0.00000 -2552.88212 0.00000 DYNA PRESS> 0.00000 -1111.86594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 963600 1927.20000 -3762.37217 2103.18305 -5865.55522 308.24810 DYNA PROP> 20.83565 -3733.10847 2159.40876 29.26370 1667.79890 DYNA INTERN> 640.63169 916.66516 0.00000 398.53690 283.24092 DYNA EXTERN> -1877.61588 -3674.13190 0.00000 -2552.88212 0.00000 DYNA PRESS> 0.00000 -1111.86594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963600 UPDECI: Nonbond update at step 963620 UPDECI: Nonbond update at step 963640 UPDECI: Nonbond update at step 963660 UPDECI: Nonbond update at step 963680 DYNA> 963700 1927.40000 -3759.48520 2024.70163 -5784.18682 296.74566 DYNA PROP> 21.28140 -3740.45695 2083.69853 19.02825 1779.90614 DYNA INTERN> 655.85333 960.25632 0.00000 389.80622 298.35756 DYNA EXTERN> -1814.32044 -3729.99688 0.00000 -2544.14293 0.00000 DYNA PRESS> 0.00000 -1186.60410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963700 UPDECI: Nonbond update at step 963720 UPDECI: Nonbond update at step 963740 UPDECI: Nonbond update at step 963760 UPDECI: Nonbond update at step 963780 DYNA> 963800 1927.60000 -3760.56830 2039.99177 -5800.56007 298.98662 DYNA PROP> 21.03269 -3739.98131 2097.42308 20.58700 1414.14817 DYNA INTERN> 651.08376 965.99425 0.00000 397.10780 290.44852 DYNA EXTERN> -1844.34064 -3713.95463 0.00000 -2546.89913 0.00000 DYNA PRESS> 0.00000 -942.76545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 963800 1927.60000 -3760.56830 2039.99177 -5800.56007 298.98662 DYNA PROP> 21.03269 -3734.26863 2097.42308 26.29968 1414.14817 DYNA INTERN> 651.08376 965.99425 0.00000 397.10780 290.44852 DYNA EXTERN> -1844.34064 -3713.95463 0.00000 -2546.89913 0.00000 DYNA PRESS> 0.00000 -942.76545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963800 UPDECI: Nonbond update at step 963820 UPDECI: Nonbond update at step 963840 UPDECI: Nonbond update at step 963860 UPDECI: Nonbond update at step 963880 DYNA> 963900 1927.80000 -3758.60403 2060.26612 -5818.87015 301.95808 DYNA PROP> 21.45573 -3739.61069 2119.18584 18.99334 3087.77799 DYNA INTERN> 668.55436 943.41440 0.00000 388.83605 308.15454 DYNA EXTERN> -1865.57808 -3717.63130 0.00000 -2544.62011 0.00000 DYNA PRESS> 0.00000 -2058.51866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 963900 UPDECI: Nonbond update at step 963920 UPDECI: Nonbond update at step 963940 UPDECI: Nonbond update at step 963960 UPDECI: Nonbond update at step 963980 DYNA> 964000 1928.00000 -3759.04793 2058.54532 -5817.59325 301.70588 DYNA PROP> 21.12589 -3738.65223 2115.46801 20.39570 1685.92967 DYNA INTERN> 675.37746 893.43889 0.00000 383.58227 287.95336 DYNA EXTERN> -1828.82705 -3702.22063 0.00000 -2526.89756 0.00000 DYNA PRESS> 0.00000 -1123.95311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1928.00000 -3759.50518 2040.74477 -5800.24994 299.09698 AVER PROP> 21.24463 -3740.06384 2099.07436 19.44134 2063.31465 AVER INTERN> 662.24354 940.33603 0.00000 383.07822 302.99334 AVER EXTERN> -1842.00083 -3699.39931 0.00000 -2547.50095 0.00000 AVER PRESS> 0.00000 -1375.54310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1928.00000 1.34190 25.05853 25.92804 3.67265 FLUC PROP> 0.24266 0.49710 24.32412 1.35185 638.98137 FLUC INTERN> 17.53388 20.06445 0.00000 12.52473 11.80013 FLUC EXTERN> 20.94440 19.02630 0.00000 5.37464 0.00000 FLUC PRESS> 0.00000 425.98758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.22748973E-05 5.22748973E-05 E AT STEP 0 : -3740.0900 -3740.0900 CORR. COEFFICIENT : 3.03569905E-02 3.03569905E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 964000 1928.00000 -3759.04793 2058.54532 -5817.59325 301.70588 DYNA PROP> 21.12589 -3738.37477 2115.46801 20.67316 1685.92967 DYNA INTERN> 675.37746 893.43889 0.00000 383.58227 287.95336 DYNA EXTERN> -1828.82705 -3702.22063 0.00000 -2526.89756 0.00000 DYNA PRESS> 0.00000 -1123.95311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964000 UPDECI: Nonbond update at step 964020 UPDECI: Nonbond update at step 964040 UPDECI: Nonbond update at step 964060 UPDECI: Nonbond update at step 964080 DYNA> 964100 1928.20000 -3759.25762 2023.08535 -5782.34297 296.50877 DYNA PROP> 21.25147 -3739.80609 2081.28561 19.45154 2679.99461 DYNA INTERN> 681.16670 936.00056 0.00000 387.05052 289.06027 DYNA EXTERN> -1842.40191 -3694.73976 0.00000 -2538.47935 0.00000 DYNA PRESS> 0.00000 -1786.66307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964100 UPDECI: Nonbond update at step 964120 UPDECI: Nonbond update at step 964140 UPDECI: Nonbond update at step 964160 UPDECI: Nonbond update at step 964180 DYNA> 964200 1928.40000 -3760.29271 2029.51901 -5789.81172 297.45170 DYNA PROP> 21.10746 -3740.50307 2087.18104 19.78964 2507.50665 DYNA INTERN> 669.42926 945.97850 0.00000 355.67813 337.04891 DYNA EXTERN> -1848.99840 -3684.30621 0.00000 -2564.64190 0.00000 DYNA PRESS> 0.00000 -1671.67110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 964200 1928.40000 -3760.29271 2029.51901 -5789.81172 297.45170 DYNA PROP> 21.10746 -3738.91310 2087.18104 21.37961 2507.50665 DYNA INTERN> 669.42926 945.97850 0.00000 355.67813 337.04891 DYNA EXTERN> -1848.99840 -3684.30621 0.00000 -2564.64190 0.00000 DYNA PRESS> 0.00000 -1671.67110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964200 UPDECI: Nonbond update at step 964220 UPDECI: Nonbond update at step 964240 UPDECI: Nonbond update at step 964260 UPDECI: Nonbond update at step 964280 DYNA> 964300 1928.60000 -3758.10235 2038.71282 -5796.81517 298.79917 DYNA PROP> 21.45764 -3740.55110 2098.52389 17.55125 2891.49691 DYNA INTERN> 672.54215 964.39589 0.00000 365.71918 306.17098 DYNA EXTERN> -1843.31637 -3706.87455 0.00000 -2555.45246 0.00000 DYNA PRESS> 0.00000 -1927.66461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964300 UPDECI: Nonbond update at step 964320 UPDECI: Nonbond update at step 964340 UPDECI: Nonbond update at step 964360 UPDECI: Nonbond update at step 964380 DYNA> 964400 1928.80000 -3757.09878 1993.35065 -5750.44943 292.15077 DYNA PROP> 21.60087 -3739.15895 2053.15097 17.93982 1879.03874 DYNA INTERN> 671.99550 968.31980 0.00000 395.09608 287.92157 DYNA EXTERN> -1822.58522 -3702.78889 0.00000 -2548.40826 0.00000 DYNA PRESS> 0.00000 -1252.69249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 964400 1928.80000 -3757.09878 1993.35065 -5750.44943 292.15077 DYNA PROP> 21.60087 -3734.81849 2053.15097 22.28028 1879.03874 DYNA INTERN> 671.99550 968.31980 0.00000 395.09608 287.92157 DYNA EXTERN> -1822.58522 -3702.78889 0.00000 -2548.40826 0.00000 DYNA PRESS> 0.00000 -1252.69249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964400 UPDECI: Nonbond update at step 964420 UPDECI: Nonbond update at step 964440 UPDECI: Nonbond update at step 964460 UPDECI: Nonbond update at step 964480 DYNA> 964500 1929.00000 -3759.35092 2079.38404 -5838.73496 304.76005 DYNA PROP> 21.12332 -3739.21527 2136.44097 20.13565 2022.59045 DYNA INTERN> 634.15858 937.15962 0.00000 403.43842 293.57660 DYNA EXTERN> -1861.06450 -3695.21627 0.00000 -2550.78741 0.00000 DYNA PRESS> 0.00000 -1348.39364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964500 UPDECI: Nonbond update at step 964520 UPDECI: Nonbond update at step 964540 UPDECI: Nonbond update at step 964560 UPDECI: Nonbond update at step 964580 DYNA> 964600 1929.20000 -3759.29306 2056.28794 -5815.58100 301.37503 DYNA PROP> 21.24007 -3739.25509 2113.62363 20.03797 2108.70864 DYNA INTERN> 680.88401 894.99541 0.00000 376.32162 313.22711 DYNA EXTERN> -1831.97798 -3708.28077 0.00000 -2540.75040 0.00000 DYNA PRESS> 0.00000 -1405.80576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 964600 1929.20000 -3759.29306 2056.28794 -5815.58100 301.37503 DYNA PROP> 21.24007 -3735.04137 2113.62363 24.25169 2108.70864 DYNA INTERN> 680.88401 894.99541 0.00000 376.32162 313.22711 DYNA EXTERN> -1831.97798 -3708.28077 0.00000 -2540.75040 0.00000 DYNA PRESS> 0.00000 -1405.80576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964600 UPDECI: Nonbond update at step 964620 UPDECI: Nonbond update at step 964640 UPDECI: Nonbond update at step 964660 UPDECI: Nonbond update at step 964680 DYNA> 964700 1929.40000 -3758.53871 2060.95602 -5819.49474 302.05920 DYNA PROP> 21.18868 -3738.85587 2118.72672 19.68285 1953.13721 DYNA INTERN> 659.90796 947.69661 0.00000 386.26157 287.55598 DYNA EXTERN> -1860.25767 -3685.66846 0.00000 -2554.99072 0.00000 DYNA PRESS> 0.00000 -1302.09148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964700 UPDECI: Nonbond update at step 964720 UPDECI: Nonbond update at step 964740 UPDECI: Nonbond update at step 964760 UPDECI: Nonbond update at step 964780 DYNA> 964800 1929.60000 -3758.65716 2023.16701 -5781.82417 296.52074 DYNA PROP> 21.08752 -3739.74354 2081.11170 18.91362 2075.12368 DYNA INTERN> 638.25560 955.79233 0.00000 391.36824 309.23051 DYNA EXTERN> -1844.40245 -3683.03174 0.00000 -2549.03666 0.00000 DYNA PRESS> 0.00000 -1383.41579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 964800 1929.60000 -3758.65716 2023.16701 -5781.82417 296.52074 DYNA PROP> 21.08752 -3743.05271 2081.11170 15.60445 2075.12368 DYNA INTERN> 638.25560 955.79233 0.00000 391.36824 309.23051 DYNA EXTERN> -1844.40245 -3683.03174 0.00000 -2549.03666 0.00000 DYNA PRESS> 0.00000 -1383.41579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964800 UPDECI: Nonbond update at step 964820 UPDECI: Nonbond update at step 964840 UPDECI: Nonbond update at step 964860 UPDECI: Nonbond update at step 964880 DYNA> 964900 1929.80000 -3758.27811 2029.68094 -5787.95905 297.47544 DYNA PROP> 21.14944 -3739.68557 2087.72525 18.59254 2237.10270 DYNA INTERN> 653.07229 930.65633 0.00000 375.57266 317.30440 DYNA EXTERN> -1811.53417 -3703.85522 0.00000 -2549.17535 0.00000 DYNA PRESS> 0.00000 -1491.40180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 964900 UPDECI: Nonbond update at step 964920 UPDECI: Nonbond update at step 964940 UPDECI: Nonbond update at step 964960 UPDECI: Nonbond update at step 964980 DYNA> 965000 1930.00000 -3758.13406 2049.51464 -5807.64870 300.38232 DYNA PROP> 21.14658 -3740.32529 2108.58935 17.80877 2390.56961 DYNA INTERN> 675.47471 917.47593 0.00000 399.21955 310.43480 DYNA EXTERN> -1827.11317 -3729.84223 0.00000 -2553.29829 0.00000 DYNA PRESS> 0.00000 -1593.71308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1930.00000 -3758.85397 2041.85404 -5800.70801 299.25956 AVER PROP> 21.16517 -3739.55469 2099.75361 19.29928 2117.09925 AVER INTERN> 663.47430 937.57559 0.00000 382.34036 300.54392 AVER EXTERN> -1835.99165 -3700.11946 0.00000 -2548.53107 0.00000 AVER PRESS> 0.00000 -1411.39950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1930.00000 1.13994 25.98123 26.59008 3.80788 FLUC PROP> 0.20916 0.54326 25.36622 1.10315 714.17364 FLUC INTERN> 17.65604 18.96937 0.00000 16.57441 12.00720 FLUC EXTERN> 19.12701 19.24052 0.00000 8.83266 0.00000 FLUC PRESS> 0.00000 476.11576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.64616351E-04 4.64616351E-04 E AT STEP 0 : -3739.7872 -3739.7872 CORR. COEFFICIENT : 0.24688366 0.24688366 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 965000 1930.00000 -3758.13406 2049.51464 -5807.64870 300.38232 DYNA PROP> 21.14658 -3735.40582 2108.58935 22.72825 2390.56961 DYNA INTERN> 675.47471 917.47593 0.00000 399.21955 310.43480 DYNA EXTERN> -1827.11317 -3729.84223 0.00000 -2553.29829 0.00000 DYNA PRESS> 0.00000 -1593.71308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965000 UPDECI: Nonbond update at step 965020 UPDECI: Nonbond update at step 965040 UPDECI: Nonbond update at step 965060 UPDECI: Nonbond update at step 965080 DYNA> 965100 1930.20000 -3761.04566 2074.33167 -5835.37733 304.01957 DYNA PROP> 20.73671 -3739.47192 2130.22086 21.57374 1273.75991 DYNA INTERN> 653.23666 880.41628 0.00000 409.11550 309.35873 DYNA EXTERN> -1824.03132 -3726.04828 0.00000 -2537.42489 0.00000 DYNA PRESS> 0.00000 -849.17327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965100 UPDECI: Nonbond update at step 965120 UPDECI: Nonbond update at step 965140 UPDECI: Nonbond update at step 965160 UPDECI: Nonbond update at step 965180 DYNA> 965200 1930.40000 -3758.23788 2021.63399 -5779.87187 296.29605 DYNA PROP> 21.21739 -3739.40010 2079.90740 18.83778 1038.18812 DYNA INTERN> 657.16241 915.81253 0.00000 405.07835 329.29654 DYNA EXTERN> -1820.55956 -3729.19905 0.00000 -2537.46309 0.00000 DYNA PRESS> 0.00000 -692.12541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 965200 1930.40000 -3758.23788 2021.63399 -5779.87187 296.29605 DYNA PROP> 21.21739 -3739.60902 2079.90740 18.62886 1038.18812 DYNA INTERN> 657.16241 915.81253 0.00000 405.07835 329.29654 DYNA EXTERN> -1820.55956 -3729.19905 0.00000 -2537.46309 0.00000 DYNA PRESS> 0.00000 -692.12541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965200 UPDECI: Nonbond update at step 965220 UPDECI: Nonbond update at step 965240 UPDECI: Nonbond update at step 965260 UPDECI: Nonbond update at step 965280 DYNA> 965300 1930.60000 -3756.25744 2016.47132 -5772.72876 295.53940 DYNA PROP> 21.51386 -3739.17387 2076.13963 17.08358 2441.71798 DYNA INTERN> 694.22588 946.32134 0.00000 404.91213 306.18332 DYNA EXTERN> -1854.10877 -3703.85397 0.00000 -2566.40869 0.00000 DYNA PRESS> 0.00000 -1627.81199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965300 UPDECI: Nonbond update at step 965320 UPDECI: Nonbond update at step 965340 UPDECI: Nonbond update at step 965360 UPDECI: Nonbond update at step 965380 DYNA> 965400 1930.80000 -3758.66956 2024.95591 -5783.62547 296.78292 DYNA PROP> 20.88144 -3738.94771 2082.06035 19.72185 3117.15899 DYNA INTERN> 662.94444 924.76280 0.00000 396.51518 305.24719 DYNA EXTERN> -1820.24719 -3676.60358 0.00000 -2576.24431 0.00000 DYNA PRESS> 0.00000 -2078.10599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 965400 1930.80000 -3758.66956 2024.95591 -5783.62547 296.78292 DYNA PROP> 20.88144 -3731.38417 2082.06035 27.28539 3117.15899 DYNA INTERN> 662.94444 924.76280 0.00000 396.51518 305.24719 DYNA EXTERN> -1820.24719 -3676.60358 0.00000 -2576.24431 0.00000 DYNA PRESS> 0.00000 -2078.10599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965400 UPDECI: Nonbond update at step 965420 UPDECI: Nonbond update at step 965440 UPDECI: Nonbond update at step 965460 UPDECI: Nonbond update at step 965480 DYNA> 965500 1931.00000 -3758.28321 2049.74967 -5808.03288 300.41676 DYNA PROP> 20.95101 -3738.93839 2107.00938 19.34482 1617.20786 DYNA INTERN> 630.25678 931.95589 0.00000 371.42973 295.02749 DYNA EXTERN> -1781.71585 -3690.60897 0.00000 -2564.37794 0.00000 DYNA PRESS> 0.00000 -1078.13857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965500 UPDECI: Nonbond update at step 965520 UPDECI: Nonbond update at step 965540 UPDECI: Nonbond update at step 965560 UPDECI: Nonbond update at step 965580 DYNA> 965600 1931.20000 -3757.30553 2045.36978 -5802.67531 299.77483 DYNA PROP> 21.24881 -3738.75011 2103.37143 18.55542 3276.67841 DYNA INTERN> 695.43931 923.53079 0.00000 368.50879 290.91920 DYNA EXTERN> -1812.73206 -3701.88965 0.00000 -2566.45168 0.00000 DYNA PRESS> 0.00000 -2184.45227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 965600 1931.20000 -3757.30553 2045.36978 -5802.67531 299.77483 DYNA PROP> 21.24881 -3737.47034 2103.37143 19.83519 3276.67841 DYNA INTERN> 695.43931 923.53079 0.00000 368.50879 290.91920 DYNA EXTERN> -1812.73206 -3701.88965 0.00000 -2566.45168 0.00000 DYNA PRESS> 0.00000 -2184.45227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965600 UPDECI: Nonbond update at step 965620 UPDECI: Nonbond update at step 965640 UPDECI: Nonbond update at step 965660 UPDECI: Nonbond update at step 965680 DYNA> 965700 1931.40000 -3758.70967 2056.14468 -5814.85434 301.35403 DYNA PROP> 20.71670 -3738.16829 2112.39283 20.54138 2283.30572 DYNA INTERN> 650.93985 968.49740 0.00000 361.50253 281.26540 DYNA EXTERN> -1824.96942 -3710.41376 0.00000 -2541.67635 0.00000 DYNA PRESS> 0.00000 -1522.20381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965700 UPDECI: Nonbond update at step 965720 UPDECI: Nonbond update at step 965740 UPDECI: Nonbond update at step 965760 UPDECI: Nonbond update at step 965780 DYNA> 965800 1931.60000 -3757.68091 2053.62212 -5811.30303 300.98432 DYNA PROP> 21.04747 -3738.89573 2111.83499 18.78518 2892.83096 DYNA INTERN> 667.37660 915.59850 0.00000 382.11956 302.23814 DYNA EXTERN> -1828.71126 -3713.05074 0.00000 -2536.87383 0.00000 DYNA PRESS> 0.00000 -1928.55397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 965800 1931.60000 -3757.68091 2053.62212 -5811.30303 300.98432 DYNA PROP> 21.04747 -3739.66659 2111.83499 18.01431 2892.83096 DYNA INTERN> 667.37660 915.59850 0.00000 382.11956 302.23814 DYNA EXTERN> -1828.71126 -3713.05074 0.00000 -2536.87383 0.00000 DYNA PRESS> 0.00000 -1928.55397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965800 UPDECI: Nonbond update at step 965820 UPDECI: Nonbond update at step 965840 UPDECI: Nonbond update at step 965860 UPDECI: Nonbond update at step 965880 DYNA> 965900 1931.80000 -3757.77353 2081.00001 -5838.77354 304.99690 DYNA PROP> 20.93492 -3737.80847 2138.58312 19.96507 2297.89957 DYNA INTERN> 643.86520 961.96673 0.00000 366.08429 299.33370 DYNA EXTERN> -1820.49836 -3756.26634 0.00000 -2533.25876 0.00000 DYNA PRESS> 0.00000 -1531.93304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 965900 UPDECI: Nonbond update at step 965920 UPDECI: Nonbond update at step 965940 UPDECI: Nonbond update at step 965960 UPDECI: Nonbond update at step 965980 DYNA> 966000 1932.00000 -3755.35420 2016.92065 -5772.27485 295.60525 DYNA PROP> 21.44941 -3736.75737 2075.63002 18.59684 1543.11490 DYNA INTERN> 702.23703 966.66745 0.00000 369.93759 308.23690 DYNA EXTERN> -1809.32808 -3775.65059 0.00000 -2534.37515 0.00000 DYNA PRESS> 0.00000 -1028.74327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1932.00000 -3758.05766 2050.12997 -5808.18763 300.47250 AVER PROP> 21.08756 -3738.84043 2107.78662 19.21723 2079.78473 AVER INTERN> 659.39016 937.78108 0.00000 387.94455 305.00043 AVER EXTERN> -1832.54864 -3713.51089 0.00000 -2552.24434 0.00000 AVER PRESS> 0.00000 -1386.52315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1932.00000 1.24702 25.04372 25.68384 3.67047 FLUC PROP> 0.19582 0.77496 24.50166 1.07293 711.92456 FLUC INTERN> 18.02069 19.94927 0.00000 13.11583 13.11179 FLUC EXTERN> 18.77971 24.97753 0.00000 14.39885 0.00000 FLUC PRESS> 0.00000 474.61637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.36256760E-03 2.36256760E-03 E AT STEP 0 : -3740.0229 -3740.0229 CORR. COEFFICIENT : 0.88006883 0.88006883 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 966000 1932.00000 -3755.35420 2016.92065 -5772.27485 295.60525 DYNA PROP> 21.44941 -3735.28578 2075.63002 20.06842 1543.11490 DYNA INTERN> 702.23703 966.66745 0.00000 369.93759 308.23690 DYNA EXTERN> -1809.32808 -3775.65059 0.00000 -2534.37515 0.00000 DYNA PRESS> 0.00000 -1028.74327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966000 UPDECI: Nonbond update at step 966020 UPDECI: Nonbond update at step 966040 UPDECI: Nonbond update at step 966060 UPDECI: Nonbond update at step 966080 DYNA> 966100 1932.20000 -3755.05313 2017.83260 -5772.88573 295.73891 DYNA PROP> 21.35908 -3736.77383 2076.60928 18.27930 2214.57216 DYNA INTERN> 683.82201 986.65172 0.00000 369.00087 303.47469 DYNA EXTERN> -1854.30676 -3730.19921 0.00000 -2531.32904 0.00000 DYNA PRESS> 0.00000 -1476.38144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966100 UPDECI: Nonbond update at step 966120 UPDECI: Nonbond update at step 966140 UPDECI: Nonbond update at step 966160 UPDECI: Nonbond update at step 966180 DYNA> 966200 1932.40000 -3755.49913 2018.25265 -5773.75178 295.80048 DYNA PROP> 21.31096 -3737.30440 2076.72994 18.19473 2345.23603 DYNA INTERN> 661.41498 987.00388 0.00000 370.76197 284.22196 DYNA EXTERN> -1834.43119 -3696.86022 0.00000 -2545.86315 0.00000 DYNA PRESS> 0.00000 -1563.49069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 966200 1932.40000 -3755.49913 2018.25265 -5773.75178 295.80048 DYNA PROP> 21.31096 -3739.55427 2076.72994 15.94486 2345.23603 DYNA INTERN> 661.41498 987.00388 0.00000 370.76197 284.22196 DYNA EXTERN> -1834.43119 -3696.86022 0.00000 -2545.86315 0.00000 DYNA PRESS> 0.00000 -1563.49069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966200 UPDECI: Nonbond update at step 966220 UPDECI: Nonbond update at step 966240 UPDECI: Nonbond update at step 966260 UPDECI: Nonbond update at step 966280 DYNA> 966300 1932.60000 -3756.93347 2041.42686 -5798.36033 299.19695 DYNA PROP> 20.99840 -3737.09800 2098.25861 19.83547 1250.16202 DYNA INTERN> 641.22782 955.84734 0.00000 383.49952 306.27840 DYNA EXTERN> -1806.45025 -3728.71954 0.00000 -2550.04362 0.00000 DYNA PRESS> 0.00000 -833.44135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966300 UPDECI: Nonbond update at step 966320 UPDECI: Nonbond update at step 966340 UPDECI: Nonbond update at step 966360 UPDECI: Nonbond update at step 966380 DYNA> 966400 1932.80000 -3757.22413 2075.84903 -5833.07316 304.24195 DYNA PROP> 21.25930 -3738.63158 2134.39085 18.59255 2062.10402 DYNA INTERN> 649.33148 946.60474 0.00000 386.51064 321.51985 DYNA EXTERN> -1866.57309 -3706.36186 0.00000 -2564.10492 0.00000 DYNA PRESS> 0.00000 -1374.73601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 966400 1932.80000 -3757.22413 2075.84903 -5833.07316 304.24195 DYNA PROP> 21.25930 -3742.56433 2134.39085 14.65980 2062.10402 DYNA INTERN> 649.33148 946.60474 0.00000 386.51064 321.51985 DYNA EXTERN> -1866.57309 -3706.36186 0.00000 -2564.10492 0.00000 DYNA PRESS> 0.00000 -1374.73601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966400 UPDECI: Nonbond update at step 966420 UPDECI: Nonbond update at step 966440 UPDECI: Nonbond update at step 966460 UPDECI: Nonbond update at step 966480 DYNA> 966500 1933.00000 -3759.06070 2070.25498 -5829.31568 303.42208 DYNA PROP> 21.00833 -3738.22157 2127.47796 20.83913 2992.16854 DYNA INTERN> 663.41584 932.38582 0.00000 397.37022 282.06693 DYNA EXTERN> -1822.20547 -3727.33368 0.00000 -2555.01533 0.00000 DYNA PRESS> 0.00000 -1994.77903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966500 UPDECI: Nonbond update at step 966520 UPDECI: Nonbond update at step 966540 UPDECI: Nonbond update at step 966560 UPDECI: Nonbond update at step 966580 DYNA> 966600 1933.20000 -3755.67833 2029.53580 -5785.21413 297.45416 DYNA PROP> 21.59002 -3738.07795 2090.07475 17.60038 3005.92733 DYNA INTERN> 683.24963 976.98489 0.00000 372.81237 302.03795 DYNA EXTERN> -1866.57123 -3686.94408 0.00000 -2566.78366 0.00000 DYNA PRESS> 0.00000 -2003.95155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 966600 1933.20000 -3755.67833 2029.53580 -5785.21413 297.45416 DYNA PROP> 21.59002 -3727.01440 2090.07475 28.66393 3005.92733 DYNA INTERN> 683.24963 976.98489 0.00000 372.81237 302.03795 DYNA EXTERN> -1866.57123 -3686.94408 0.00000 -2566.78366 0.00000 DYNA PRESS> 0.00000 -2003.95155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966600 UPDECI: Nonbond update at step 966620 UPDECI: Nonbond update at step 966640 UPDECI: Nonbond update at step 966660 UPDECI: Nonbond update at step 966680 DYNA> 966700 1933.40000 -3758.91483 2066.39512 -5825.30995 302.85636 DYNA PROP> 20.89818 -3738.04048 2123.05702 20.87435 2982.98190 DYNA INTERN> 668.54543 941.65773 0.00000 375.95600 287.47609 DYNA EXTERN> -1838.90270 -3691.56257 0.00000 -2568.47993 0.00000 DYNA PRESS> 0.00000 -1988.65460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966700 UPDECI: Nonbond update at step 966720 UPDECI: Nonbond update at step 966740 UPDECI: Nonbond update at step 966760 UPDECI: Nonbond update at step 966780 DYNA> 966800 1933.60000 -3756.04537 2014.42359 -5770.46896 295.23928 DYNA PROP> 21.51504 -3737.37947 2073.61974 18.66590 2248.64480 DYNA INTERN> 707.66590 936.64771 0.00000 362.73112 279.22870 DYNA EXTERN> -1787.11018 -3721.98834 0.00000 -2547.64388 0.00000 DYNA PRESS> 0.00000 -1499.09654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 966800 1933.60000 -3756.04537 2014.42359 -5770.46896 295.23928 DYNA PROP> 21.51504 -3739.37016 2073.61974 16.67521 2248.64480 DYNA INTERN> 707.66590 936.64771 0.00000 362.73112 279.22870 DYNA EXTERN> -1787.11018 -3721.98834 0.00000 -2547.64388 0.00000 DYNA PRESS> 0.00000 -1499.09654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966800 UPDECI: Nonbond update at step 966820 UPDECI: Nonbond update at step 966840 UPDECI: Nonbond update at step 966860 UPDECI: Nonbond update at step 966880 DYNA> 966900 1933.80000 -3756.35440 2066.81941 -5823.17381 302.91855 DYNA PROP> 21.29966 -3736.81717 2125.27860 19.53723 2987.33854 DYNA INTERN> 668.19940 926.28079 0.00000 380.72418 283.65234 DYNA EXTERN> -1809.65895 -3719.13705 0.00000 -2553.23451 0.00000 DYNA PRESS> 0.00000 -1991.55903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 966900 UPDECI: Nonbond update at step 966920 UPDECI: Nonbond update at step 966940 UPDECI: Nonbond update at step 966960 UPDECI: Nonbond update at step 966980 DYNA> 967000 1934.00000 -3757.45000 2064.17828 -5821.62828 302.53146 DYNA PROP> 21.16312 -3737.22708 2121.99709 20.22292 1864.26518 DYNA INTERN> 637.72443 943.68671 0.00000 380.46962 305.92735 DYNA EXTERN> -1867.97315 -3665.30890 0.00000 -2556.15435 0.00000 DYNA PRESS> 0.00000 -1242.84346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1934.00000 -3756.83231 2045.40335 -5802.23566 299.77975 AVER PROP> 21.18436 -3737.47336 2103.48040 19.35896 2132.96168 AVER INTERN> 664.83786 944.78591 0.00000 379.87199 300.81043 AVER EXTERN> -1825.11010 -3715.74260 0.00000 -2551.68916 0.00000 AVER PRESS> 0.00000 -1421.97445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1934.00000 1.25329 27.50546 28.06334 4.03127 FLUC PROP> 0.22617 0.65966 26.98198 1.13132 802.31645 FLUC INTERN> 18.49184 21.44561 0.00000 13.96012 13.25489 FLUC EXTERN> 20.07737 20.46359 0.00000 11.07479 0.00000 FLUC PRESS> 0.00000 534.87763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.34691015E-04 -3.34691015E-04 E AT STEP 0 : -3737.3058 -3737.3058 CORR. COEFFICIENT : -0.14646400 -0.14646400 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 967000 1934.00000 -3757.45000 2064.17828 -5821.62828 302.53146 DYNA PROP> 21.16312 -3740.85104 2121.99709 16.59896 1864.26518 DYNA INTERN> 637.72443 943.68671 0.00000 380.46962 305.92735 DYNA EXTERN> -1867.97315 -3665.30890 0.00000 -2556.15435 0.00000 DYNA PRESS> 0.00000 -1242.84346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967000 UPDECI: Nonbond update at step 967020 UPDECI: Nonbond update at step 967040 UPDECI: Nonbond update at step 967060 UPDECI: Nonbond update at step 967080 DYNA> 967100 1934.20000 -3756.59035 2048.47274 -5805.06309 300.22961 DYNA PROP> 21.37693 -3738.17310 2107.86562 18.41726 1476.22762 DYNA INTERN> 668.69023 952.48930 0.00000 374.69142 304.39354 DYNA EXTERN> -1829.00621 -3717.12215 0.00000 -2559.19922 0.00000 DYNA PRESS> 0.00000 -984.15174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967100 UPDECI: Nonbond update at step 967120 UPDECI: Nonbond update at step 967140 UPDECI: Nonbond update at step 967160 UPDECI: Nonbond update at step 967180 DYNA> 967200 1934.40000 -3757.97193 2043.99757 -5801.96950 299.57372 DYNA PROP> 21.09387 -3738.03048 2101.43134 19.94144 2305.44797 DYNA INTERN> 665.08202 973.37580 0.00000 376.41357 292.12482 DYNA EXTERN> -1852.36510 -3705.50100 0.00000 -2551.09960 0.00000 DYNA PRESS> 0.00000 -1536.96531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 967200 1934.40000 -3757.97193 2043.99757 -5801.96950 299.57372 DYNA PROP> 21.09387 -3741.87546 2101.43134 16.09646 2305.44797 DYNA INTERN> 665.08202 973.37580 0.00000 376.41357 292.12482 DYNA EXTERN> -1852.36510 -3705.50100 0.00000 -2551.09960 0.00000 DYNA PRESS> 0.00000 -1536.96531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967200 UPDECI: Nonbond update at step 967220 UPDECI: Nonbond update at step 967240 UPDECI: Nonbond update at step 967260 UPDECI: Nonbond update at step 967280 DYNA> 967300 1934.60000 -3757.41038 2025.39639 -5782.80676 296.84748 DYNA PROP> 21.28842 -3738.48058 2083.98684 18.92980 1246.28605 DYNA INTERN> 673.28180 955.72746 0.00000 371.69790 307.44012 DYNA EXTERN> -1841.10595 -3693.09715 0.00000 -2556.75093 0.00000 DYNA PRESS> 0.00000 -830.85736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967300 UPDECI: Nonbond update at step 967320 UPDECI: Nonbond update at step 967340 UPDECI: Nonbond update at step 967360 UPDECI: Nonbond update at step 967380 DYNA> 967400 1934.80000 -3756.57815 2032.35565 -5788.93380 297.86745 DYNA PROP> 21.20756 -3737.71210 2090.65212 18.86605 1658.67087 DYNA INTERN> 677.11416 935.30393 0.00000 391.59467 291.37086 DYNA EXTERN> -1818.11558 -3713.20538 0.00000 -2552.99646 0.00000 DYNA PRESS> 0.00000 -1105.78058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 967400 1934.80000 -3756.57815 2032.35565 -5788.93380 297.86745 DYNA PROP> 21.20756 -3732.19970 2090.65212 24.37844 1658.67087 DYNA INTERN> 677.11416 935.30393 0.00000 391.59467 291.37086 DYNA EXTERN> -1818.11558 -3713.20538 0.00000 -2552.99646 0.00000 DYNA PRESS> 0.00000 -1105.78058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967400 UPDECI: Nonbond update at step 967420 UPDECI: Nonbond update at step 967440 UPDECI: Nonbond update at step 967460 UPDECI: Nonbond update at step 967480 DYNA> 967500 1935.00000 -3757.23932 2048.52384 -5805.76315 300.23710 DYNA PROP> 21.07051 -3738.15395 2106.57368 19.08537 2506.83997 DYNA INTERN> 658.64671 914.80904 0.00000 390.45792 297.35320 DYNA EXTERN> -1819.31038 -3677.39310 0.00000 -2570.32654 0.00000 DYNA PRESS> 0.00000 -1671.22665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967500 UPDECI: Nonbond update at step 967520 UPDECI: Nonbond update at step 967540 UPDECI: Nonbond update at step 967560 UPDECI: Nonbond update at step 967580 DYNA> 967600 1935.20000 -3758.39230 2063.72229 -5822.11459 302.46463 DYNA PROP> 20.88838 -3737.80448 2120.32488 20.58782 4248.31569 DYNA INTERN> 669.34389 911.54651 0.00000 361.66752 314.31832 DYNA EXTERN> -1864.83082 -3631.63927 0.00000 -2582.52076 0.00000 DYNA PRESS> 0.00000 -2832.21046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 967600 1935.20000 -3758.39230 2063.72229 -5822.11459 302.46463 DYNA PROP> 20.88838 -3738.76795 2120.32488 19.62435 4248.31569 DYNA INTERN> 669.34389 911.54651 0.00000 361.66752 314.31832 DYNA EXTERN> -1864.83082 -3631.63927 0.00000 -2582.52076 0.00000 DYNA PRESS> 0.00000 -2832.21046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967600 UPDECI: Nonbond update at step 967620 UPDECI: Nonbond update at step 967640 UPDECI: Nonbond update at step 967660 UPDECI: Nonbond update at step 967680 DYNA> 967700 1935.40000 -3756.15013 2041.94645 -5798.09658 299.27310 DYNA PROP> 21.19613 -3737.76478 2100.01330 18.38535 1104.93680 DYNA INTERN> 651.32442 938.65436 0.00000 393.49005 302.02464 DYNA EXTERN> -1820.05479 -3693.71678 0.00000 -2569.81848 0.00000 DYNA PRESS> 0.00000 -736.62453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967700 UPDECI: Nonbond update at step 967720 UPDECI: Nonbond update at step 967740 UPDECI: Nonbond update at step 967760 UPDECI: Nonbond update at step 967780 DYNA> 967800 1935.60000 -3756.51663 2015.32867 -5771.84531 295.37193 DYNA PROP> 21.03638 -3736.88919 2072.66730 19.62744 1691.07310 DYNA INTERN> 660.51023 960.80046 0.00000 377.18617 289.16458 DYNA EXTERN> -1828.64649 -3668.35054 0.00000 -2562.50971 0.00000 DYNA PRESS> 0.00000 -1127.38207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 967800 1935.60000 -3756.51663 2015.32867 -5771.84531 295.37193 DYNA PROP> 21.03638 -3729.81072 2072.66730 26.70591 1691.07310 DYNA INTERN> 660.51023 960.80046 0.00000 377.18617 289.16458 DYNA EXTERN> -1828.64649 -3668.35054 0.00000 -2562.50971 0.00000 DYNA PRESS> 0.00000 -1127.38207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967800 UPDECI: Nonbond update at step 967820 UPDECI: Nonbond update at step 967840 UPDECI: Nonbond update at step 967860 UPDECI: Nonbond update at step 967880 DYNA> 967900 1935.80000 -3757.23676 2091.32390 -5848.56066 306.50999 DYNA PROP> 21.07380 -3737.63488 2148.80959 19.60188 2454.89818 DYNA INTERN> 656.75206 916.41283 0.00000 390.31474 300.76047 DYNA EXTERN> -1818.08251 -3740.81466 0.00000 -2553.90359 0.00000 DYNA PRESS> 0.00000 -1636.59879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 967900 UPDECI: Nonbond update at step 967920 UPDECI: Nonbond update at step 967940 UPDECI: Nonbond update at step 967960 UPDECI: Nonbond update at step 967980 DYNA> 968000 1936.00000 -3758.77786 2080.26128 -5839.03913 304.88862 DYNA PROP> 20.81298 -3737.46051 2137.24677 21.31735 2955.24434 DYNA INTERN> 624.19289 957.88697 0.00000 374.29029 292.16639 DYNA EXTERN> -1812.88510 -3710.59051 0.00000 -2564.10006 0.00000 DYNA PRESS> 0.00000 -1970.16289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1936.00000 -3757.07357 2045.63445 -5802.70802 299.81363 AVER PROP> 21.14891 -3737.75137 2103.59736 19.32220 2117.55849 AVER INTERN> 663.24190 938.98186 0.00000 378.63188 299.19167 AVER EXTERN> -1832.73939 -3687.99800 0.00000 -2562.01793 0.00000 AVER PRESS> 0.00000 -1411.70566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1936.00000 1.21463 23.50732 24.27083 3.44530 FLUC PROP> 0.23631 0.47923 22.92301 1.20946 819.51944 FLUC INTERN> 17.69676 19.68870 0.00000 8.80177 11.61593 FLUC EXTERN> 18.10582 21.52114 0.00000 7.91338 0.00000 FLUC PRESS> 0.00000 546.34630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.21411318E-04 9.21411318E-04 E AT STEP 0 : -3738.2125 -3738.2125 CORR. COEFFICIENT : 0.55503062 0.55503062 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 968000 1936.00000 -3758.77786 2080.26128 -5839.03913 304.88862 DYNA PROP> 20.81298 -3740.93234 2137.24677 17.84552 2955.24434 DYNA INTERN> 624.19289 957.88697 0.00000 374.29029 292.16639 DYNA EXTERN> -1812.88510 -3710.59051 0.00000 -2564.10006 0.00000 DYNA PRESS> 0.00000 -1970.16289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968000 UPDECI: Nonbond update at step 968020 UPDECI: Nonbond update at step 968040 UPDECI: Nonbond update at step 968060 UPDECI: Nonbond update at step 968080 DYNA> 968100 1936.20000 -3754.89121 2043.21001 -5798.10123 299.45829 DYNA PROP> 21.45336 -3736.86614 2102.43531 18.02508 2186.83780 DYNA INTERN> 683.90487 931.95545 0.00000 375.41686 276.68030 DYNA EXTERN> -1800.94838 -3703.25296 0.00000 -2561.85737 0.00000 DYNA PRESS> 0.00000 -1457.89187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968100 UPDECI: Nonbond update at step 968120 UPDECI: Nonbond update at step 968140 UPDECI: Nonbond update at step 968160 UPDECI: Nonbond update at step 968180 DYNA> 968200 1936.40000 -3756.88912 2067.69381 -5824.58294 303.04670 DYNA PROP> 20.95166 -3735.91151 2124.76360 20.97762 1454.66799 DYNA INTERN> 645.80655 932.34549 0.00000 370.73048 304.09357 DYNA EXTERN> -1831.12818 -3691.42127 0.00000 -2555.00957 0.00000 DYNA PRESS> 0.00000 -969.77866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 968200 1936.40000 -3756.88912 2067.69381 -5824.58294 303.04670 DYNA PROP> 20.95166 -3737.06677 2124.76360 19.82235 1454.66799 DYNA INTERN> 645.80655 932.34549 0.00000 370.73048 304.09357 DYNA EXTERN> -1831.12818 -3691.42127 0.00000 -2555.00957 0.00000 DYNA PRESS> 0.00000 -969.77866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968200 UPDECI: Nonbond update at step 968220 UPDECI: Nonbond update at step 968240 UPDECI: Nonbond update at step 968260 UPDECI: Nonbond update at step 968280 DYNA> 968300 1936.60000 -3754.38090 2028.51446 -5782.89536 297.30447 DYNA PROP> 21.54450 -3736.42479 2088.44549 17.95611 1717.15744 DYNA INTERN> 684.20710 945.94730 0.00000 368.42930 294.40308 DYNA EXTERN> -1812.00034 -3701.52661 0.00000 -2562.35519 0.00000 DYNA PRESS> 0.00000 -1144.77163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968300 UPDECI: Nonbond update at step 968320 UPDECI: Nonbond update at step 968340 UPDECI: Nonbond update at step 968360 UPDECI: Nonbond update at step 968380 DYNA> 968400 1936.80000 -3756.09074 2027.52364 -5783.61438 297.15926 DYNA PROP> 21.18578 -3737.54094 2086.24995 18.54980 3084.55640 DYNA INTERN> 671.75122 949.11448 0.00000 374.68372 321.32351 DYNA EXTERN> -1816.19816 -3717.67045 0.00000 -2566.61870 0.00000 DYNA PRESS> 0.00000 -2056.37094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 968400 1936.80000 -3756.09074 2027.52364 -5783.61438 297.15926 DYNA PROP> 21.18578 -3740.15225 2086.24995 15.93849 3084.55640 DYNA INTERN> 671.75122 949.11448 0.00000 374.68372 321.32351 DYNA EXTERN> -1816.19816 -3717.67045 0.00000 -2566.61870 0.00000 DYNA PRESS> 0.00000 -2056.37094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968400 UPDECI: Nonbond update at step 968420 UPDECI: Nonbond update at step 968440 UPDECI: Nonbond update at step 968460 UPDECI: Nonbond update at step 968480 DYNA> 968500 1937.00000 -3757.60155 2057.63886 -5815.24041 301.57302 DYNA PROP> 20.99139 -3737.44184 2114.30040 20.15972 1802.58162 DYNA INTERN> 646.78164 913.82720 0.00000 375.17086 305.16077 DYNA EXTERN> -1809.24321 -3667.53562 0.00000 -2579.40205 0.00000 DYNA PRESS> 0.00000 -1201.72108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968500 UPDECI: Nonbond update at step 968520 UPDECI: Nonbond update at step 968540 UPDECI: Nonbond update at step 968560 UPDECI: Nonbond update at step 968580 DYNA> 968600 1937.20000 -3756.08720 2035.93041 -5792.01761 298.39138 DYNA PROP> 21.25963 -3736.99278 2093.27775 19.09442 2081.25977 DYNA INTERN> 673.74287 953.00445 0.00000 361.39597 298.05375 DYNA EXTERN> -1815.83087 -3691.83529 0.00000 -2570.54849 0.00000 DYNA PRESS> 0.00000 -1387.50651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 968600 1937.20000 -3756.08720 2035.93041 -5792.01761 298.39138 DYNA PROP> 21.25963 -3740.14535 2093.27775 15.94185 2081.25977 DYNA INTERN> 673.74287 953.00445 0.00000 361.39597 298.05375 DYNA EXTERN> -1815.83087 -3691.83529 0.00000 -2570.54849 0.00000 DYNA PRESS> 0.00000 -1387.50651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968600 UPDECI: Nonbond update at step 968620 UPDECI: Nonbond update at step 968640 UPDECI: Nonbond update at step 968660 UPDECI: Nonbond update at step 968680 DYNA> 968700 1937.40000 -3756.40756 2056.23579 -5812.64336 301.36739 DYNA PROP> 21.30591 -3737.04576 2113.80158 19.36180 3436.55839 DYNA INTERN> 722.57050 906.37850 0.00000 378.31887 302.11401 DYNA EXTERN> -1835.62093 -3720.06557 0.00000 -2566.33874 0.00000 DYNA PRESS> 0.00000 -2291.03893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968700 UPDECI: Nonbond update at step 968720 UPDECI: Nonbond update at step 968740 UPDECI: Nonbond update at step 968760 UPDECI: Nonbond update at step 968780 DYNA> 968800 1937.60000 -3755.65482 2070.61066 -5826.26549 303.47421 DYNA PROP> 21.23233 -3736.72549 2127.98729 18.92934 2586.58784 DYNA INTERN> 684.54992 942.86477 0.00000 375.42667 300.06576 DYNA EXTERN> -1838.06065 -3728.58670 0.00000 -2562.52526 0.00000 DYNA PRESS> 0.00000 -1724.39190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 968800 1937.60000 -3755.65482 2070.61066 -5826.26549 303.47421 DYNA PROP> 21.23233 -3726.93320 2127.98729 28.72162 2586.58784 DYNA INTERN> 684.54992 942.86477 0.00000 375.42667 300.06576 DYNA EXTERN> -1838.06065 -3728.58670 0.00000 -2562.52526 0.00000 DYNA PRESS> 0.00000 -1724.39190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968800 UPDECI: Nonbond update at step 968820 UPDECI: Nonbond update at step 968840 UPDECI: Nonbond update at step 968860 UPDECI: Nonbond update at step 968880 DYNA> 968900 1937.80000 -3756.50635 2136.02396 -5892.53031 313.06135 DYNA PROP> 20.80397 -3735.91895 2191.65144 20.58740 2086.31956 DYNA INTERN> 662.05160 904.64006 0.00000 361.23189 280.14792 DYNA EXTERN> -1823.88143 -3734.68722 0.00000 -2542.03312 0.00000 DYNA PRESS> 0.00000 -1390.87971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 968900 UPDECI: Nonbond update at step 968920 UPDECI: Nonbond update at step 968940 UPDECI: Nonbond update at step 968960 UPDECI: Nonbond update at step 968980 DYNA> 969000 1938.00000 -3754.89128 2022.81922 -5777.71050 296.46976 DYNA PROP> 21.16847 -3735.78086 2080.31847 19.11042 897.09789 DYNA INTERN> 677.90063 930.99629 0.00000 401.57710 288.58070 DYNA EXTERN> -1765.81664 -3758.92150 0.00000 -2552.02708 0.00000 DYNA PRESS> 0.00000 -598.06526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1938.00000 -3755.91932 2051.32977 -5807.24910 300.64835 AVER PROP> 21.12272 -3736.68175 2109.04380 19.23757 2102.94491 AVER INTERN> 666.94785 940.08457 0.00000 373.06102 298.00541 AVER EXTERN> -1818.23193 -3704.86857 0.00000 -2562.24744 0.00000 AVER PRESS> 0.00000 -1401.96327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1938.00000 1.12481 24.59141 25.16105 3.60418 FLUC PROP> 0.21930 0.53360 23.84388 1.10613 682.76611 FLUC INTERN> 17.84404 20.07179 0.00000 13.26780 10.69868 FLUC EXTERN> 18.13990 22.02637 0.00000 9.09981 0.00000 FLUC PRESS> 0.00000 455.17741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.95675293E-04 1.95675293E-04 E AT STEP 0 : -3736.7797 -3736.7797 CORR. COEFFICIENT : 0.10585955 0.10585955 VELOCITIES HAVE BEEN SCALED - 0.99007 OLD TEMPERATURE - 296.4698 NEW TEMPERATURE - 290.6126 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755508E-02 54.404706 VELOCITY : -2.91903491E-14 4.86596182E-14 8.17430681E-05 ANGULAR MOMENTUM : 2.7870901 -7.3110508 -1.67162668E-08 KINETIC ENERGY : 9.46838507E-05 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 969000 1938.00000 -3794.85496 1982.85554 -5777.71050 290.61258 DYNA PROP> 21.16847 -3775.70275 2040.34384 19.15221 892.04129 DYNA INTERN> 677.90063 930.99629 0.00000 401.57710 288.58070 DYNA EXTERN> -1765.81664 -3758.92150 0.00000 -2552.02708 0.00000 DYNA PRESS> 0.00000 -594.69420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969000 UPDECI: Nonbond update at step 969020 UPDECI: Nonbond update at step 969040 UPDECI: Nonbond update at step 969060 UPDECI: Nonbond update at step 969080 DYNA> 969100 1938.20000 -3795.71001 2048.65600 -5844.36600 300.25647 DYNA PROP> 20.94909 -3776.92551 2105.40631 18.78450 1317.21414 DYNA INTERN> 659.55264 915.90088 0.00000 364.12662 296.81107 DYNA EXTERN> -1818.01893 -3708.30726 0.00000 -2554.43102 0.00000 DYNA PRESS> 0.00000 -878.14276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969100 UPDECI: Nonbond update at step 969120 UPDECI: Nonbond update at step 969140 UPDECI: Nonbond update at step 969160 UPDECI: Nonbond update at step 969180 DYNA> 969200 1938.40000 -3795.53555 2068.99944 -5864.53499 303.23806 DYNA PROP> 20.73559 -3775.86791 2125.07208 19.66764 564.75568 DYNA INTERN> 641.73317 925.05877 0.00000 396.64431 293.04192 DYNA EXTERN> -1850.43512 -3731.70402 0.00000 -2538.87402 0.00000 DYNA PRESS> 0.00000 -376.50379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 969200 1938.40000 -3795.53555 2068.99944 -5864.53499 303.23806 DYNA PROP> 20.73559 -3774.86103 2125.07208 20.67452 564.75568 DYNA INTERN> 641.73317 925.05877 0.00000 396.64431 293.04192 DYNA EXTERN> -1850.43512 -3731.70402 0.00000 -2538.87402 0.00000 DYNA PRESS> 0.00000 -376.50379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969200 UPDECI: Nonbond update at step 969220 UPDECI: Nonbond update at step 969240 UPDECI: Nonbond update at step 969260 UPDECI: Nonbond update at step 969280 DYNA> 969300 1938.60000 -3795.88165 2037.53830 -5833.41996 298.62703 DYNA PROP> 20.80589 -3775.89335 2094.23202 19.98830 2744.98246 DYNA INTERN> 651.94675 929.67757 0.00000 383.23651 290.77290 DYNA EXTERN> -1844.43214 -3689.40786 0.00000 -2555.21369 0.00000 DYNA PRESS> 0.00000 -1829.98831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969300 UPDECI: Nonbond update at step 969320 UPDECI: Nonbond update at step 969340 UPDECI: Nonbond update at step 969360 UPDECI: Nonbond update at step 969380 DYNA> 969400 1938.80000 -3794.22674 2056.07647 -5850.30321 301.34404 DYNA PROP> 21.13496 -3775.83552 2114.59361 18.39122 1816.92130 DYNA INTERN> 666.52165 915.44774 0.00000 383.09289 274.08880 DYNA EXTERN> -1829.29441 -3708.60264 0.00000 -2551.55724 0.00000 DYNA PRESS> 0.00000 -1211.28087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 969400 1938.80000 -3794.22674 2056.07647 -5850.30321 301.34404 DYNA PROP> 21.13496 -3772.55588 2114.59361 21.67086 1816.92130 DYNA INTERN> 666.52165 915.44774 0.00000 383.09289 274.08880 DYNA EXTERN> -1829.29441 -3708.60264 0.00000 -2551.55724 0.00000 DYNA PRESS> 0.00000 -1211.28087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969400 UPDECI: Nonbond update at step 969420 UPDECI: Nonbond update at step 969440 UPDECI: Nonbond update at step 969460 UPDECI: Nonbond update at step 969480 DYNA> 969500 1939.00000 -3795.52969 2004.64356 -5800.17325 293.80589 DYNA PROP> 20.98383 -3776.19202 2062.45723 19.33768 1827.27868 DYNA INTERN> 651.20483 923.47911 0.00000 392.44351 341.30828 DYNA EXTERN> -1845.99757 -3705.72490 0.00000 -2556.88651 0.00000 DYNA PRESS> 0.00000 -1218.18578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969500 UPDECI: Nonbond update at step 969520 UPDECI: Nonbond update at step 969540 UPDECI: Nonbond update at step 969560 UPDECI: Nonbond update at step 969580 DYNA> 969600 1939.20000 -3796.06388 2047.33613 -5843.40001 300.06303 DYNA PROP> 20.97258 -3775.87534 2104.24787 20.18854 3489.48737 DYNA INTERN> 664.31996 923.28830 0.00000 386.71626 279.28297 DYNA EXTERN> -1836.35043 -3684.40728 0.00000 -2576.24979 0.00000 DYNA PRESS> 0.00000 -2326.32492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 969600 1939.20000 -3796.06388 2047.33613 -5843.40001 300.06303 DYNA PROP> 20.97258 -3775.36934 2104.24787 20.69454 3489.48737 DYNA INTERN> 664.31996 923.28830 0.00000 386.71626 279.28297 DYNA EXTERN> -1836.35043 -3684.40728 0.00000 -2576.24979 0.00000 DYNA PRESS> 0.00000 -2326.32492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969600 UPDECI: Nonbond update at step 969620 UPDECI: Nonbond update at step 969640 UPDECI: Nonbond update at step 969660 UPDECI: Nonbond update at step 969680 DYNA> 969700 1939.40000 -3793.41133 2002.63574 -5796.04707 293.51162 DYNA PROP> 21.46935 -3775.95705 2062.44142 17.45428 2426.62527 DYNA INTERN> 672.08958 919.34042 0.00000 389.03924 317.15375 DYNA EXTERN> -1800.61458 -3729.24464 0.00000 -2563.81084 0.00000 DYNA PRESS> 0.00000 -1617.75018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969700 UPDECI: Nonbond update at step 969720 UPDECI: Nonbond update at step 969740 UPDECI: Nonbond update at step 969760 UPDECI: Nonbond update at step 969780 DYNA> 969800 1939.60000 -3794.77531 2003.31692 -5798.09223 293.61146 DYNA PROP> 21.19792 -3775.70539 2061.40404 19.06992 1400.58921 DYNA INTERN> 652.86411 932.19620 0.00000 393.38198 305.17125 DYNA EXTERN> -1797.94998 -3721.38543 0.00000 -2562.37037 0.00000 DYNA PRESS> 0.00000 -933.72614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 969800 1939.60000 -3794.77531 2003.31692 -5798.09223 293.61146 DYNA PROP> 21.19792 -3777.62520 2061.40404 17.15011 1400.58921 DYNA INTERN> 652.86411 932.19620 0.00000 393.38198 305.17125 DYNA EXTERN> -1797.94998 -3721.38543 0.00000 -2562.37037 0.00000 DYNA PRESS> 0.00000 -933.72614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969800 UPDECI: Nonbond update at step 969820 UPDECI: Nonbond update at step 969840 UPDECI: Nonbond update at step 969860 UPDECI: Nonbond update at step 969880 DYNA> 969900 1939.80000 -3794.58532 1999.70285 -5794.28817 293.08177 DYNA PROP> 21.24309 -3776.62236 2058.60042 17.96296 2450.19269 DYNA INTERN> 668.61234 940.18499 0.00000 384.23599 296.63703 DYNA EXTERN> -1833.83162 -3678.04203 0.00000 -2572.08488 0.00000 DYNA PRESS> 0.00000 -1633.46179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 969900 UPDECI: Nonbond update at step 969920 UPDECI: Nonbond update at step 969940 UPDECI: Nonbond update at step 969960 UPDECI: Nonbond update at step 969980 DYNA> 970000 1940.00000 -3797.31236 2020.03008 -5817.34244 296.06098 DYNA PROP> 20.88542 -3777.59854 2077.30936 19.71382 1879.15758 DYNA INTERN> 643.32082 974.29499 0.00000 379.34737 296.73985 DYNA EXTERN> -1818.78271 -3714.63235 0.00000 -2577.63042 0.00000 DYNA PRESS> 0.00000 -1252.77172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1940.00000 -3795.40113 2027.20166 -5822.60279 297.11207 AVER PROP> 21.06155 -3776.24840 2084.65924 19.15273 2044.47607 AVER INTERN> 662.58624 930.78012 0.00000 378.64852 297.09939 AVER EXTERN> -1829.08529 -3701.70864 0.00000 -2560.92312 0.00000 AVER PRESS> 0.00000 -1362.98405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1940.00000 1.09248 25.23736 25.80337 3.69885 FLUC PROP> 0.21396 0.51016 24.55955 1.09489 691.09377 FLUC INTERN> 16.97346 20.65469 0.00000 12.47563 12.89015 FLUC EXTERN> 18.17855 19.58255 0.00000 10.20945 0.00000 FLUC PRESS> 0.00000 460.72918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.10793328E-04 1.10793328E-04 E AT STEP 0 : -3776.3039 -3776.3039 CORR. COEFFICIENT : 6.26931995E-02 6.26931995E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 970000 1940.00000 -3797.31236 2020.03008 -5817.34244 296.06098 DYNA PROP> 20.88542 -3778.34768 2077.30936 18.96468 1879.15758 DYNA INTERN> 643.32082 974.29499 0.00000 379.34737 296.73985 DYNA EXTERN> -1818.78271 -3714.63235 0.00000 -2577.63042 0.00000 DYNA PRESS> 0.00000 -1252.77172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970000 UPDECI: Nonbond update at step 970020 UPDECI: Nonbond update at step 970040 UPDECI: Nonbond update at step 970060 UPDECI: Nonbond update at step 970080 DYNA> 970100 1940.20000 -3797.23331 2028.62773 -5825.86103 297.32107 DYNA PROP> 21.09977 -3777.59589 2085.86367 19.63742 2471.13069 DYNA INTERN> 696.22020 933.05971 0.00000 380.13853 272.88347 DYNA EXTERN> -1789.61378 -3738.55726 0.00000 -2579.99191 0.00000 DYNA PRESS> 0.00000 -1647.42046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970100 UPDECI: Nonbond update at step 970120 UPDECI: Nonbond update at step 970140 UPDECI: Nonbond update at step 970160 UPDECI: Nonbond update at step 970180 DYNA> 970200 1940.40000 -3795.15574 2030.31953 -5825.47527 297.56903 DYNA PROP> 21.18975 -3776.34226 2088.19823 18.81348 2366.35941 DYNA INTERN> 674.66704 909.95826 0.00000 404.53218 292.77891 DYNA EXTERN> -1819.53273 -3724.44327 0.00000 -2563.43566 0.00000 DYNA PRESS> 0.00000 -1577.57294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 970200 1940.40000 -3795.15574 2030.31953 -5825.47527 297.56903 DYNA PROP> 21.18975 -3775.74257 2088.19823 19.41317 2366.35941 DYNA INTERN> 674.66704 909.95826 0.00000 404.53218 292.77891 DYNA EXTERN> -1819.53273 -3724.44327 0.00000 -2563.43566 0.00000 DYNA PRESS> 0.00000 -1577.57294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970200 UPDECI: Nonbond update at step 970220 UPDECI: Nonbond update at step 970240 UPDECI: Nonbond update at step 970260 UPDECI: Nonbond update at step 970280 DYNA> 970300 1940.60000 -3796.62082 2062.96910 -5859.58991 302.35424 DYNA PROP> 20.87500 -3775.34733 2118.59590 21.27348 2096.44793 DYNA INTERN> 672.92515 919.70366 0.00000 367.93868 302.64852 DYNA EXTERN> -1820.47971 -3754.39637 0.00000 -2547.92984 0.00000 DYNA PRESS> 0.00000 -1397.63195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970300 UPDECI: Nonbond update at step 970320 UPDECI: Nonbond update at step 970340 UPDECI: Nonbond update at step 970360 UPDECI: Nonbond update at step 970380 DYNA> 970400 1940.80000 -3794.61239 2007.25146 -5801.86384 294.18811 DYNA PROP> 21.16462 -3775.17108 2064.58122 19.44131 2987.29801 DYNA INTERN> 677.96134 932.47444 0.00000 386.18613 305.75387 DYNA EXTERN> -1841.18822 -3705.67837 0.00000 -2557.37303 0.00000 DYNA PRESS> 0.00000 -1991.53201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 970400 1940.80000 -3794.61239 2007.25146 -5801.86384 294.18811 DYNA PROP> 21.16462 -3780.24983 2064.58122 14.36256 2987.29801 DYNA INTERN> 677.96134 932.47444 0.00000 386.18613 305.75387 DYNA EXTERN> -1841.18822 -3705.67837 0.00000 -2557.37303 0.00000 DYNA PRESS> 0.00000 -1991.53201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970400 UPDECI: Nonbond update at step 970420 UPDECI: Nonbond update at step 970440 UPDECI: Nonbond update at step 970460 UPDECI: Nonbond update at step 970480 DYNA> 970500 1941.00000 -3794.35954 2001.54916 -5795.90870 293.35237 DYNA PROP> 21.14518 -3774.87439 2059.31113 19.48515 1606.61053 DYNA INTERN> 673.13940 922.70062 0.00000 383.75346 300.82709 DYNA EXTERN> -1808.11917 -3718.12094 0.00000 -2550.08917 0.00000 DYNA PRESS> 0.00000 -1071.07369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970500 UPDECI: Nonbond update at step 970520 UPDECI: Nonbond update at step 970540 UPDECI: Nonbond update at step 970560 UPDECI: Nonbond update at step 970580 DYNA> 970600 1941.20000 -3794.08446 2090.99635 -5885.08081 306.46199 DYNA PROP> 21.15249 -3774.45012 2147.88187 19.63433 2691.48549 DYNA INTERN> 694.72833 903.07769 0.00000 355.62627 285.13197 DYNA EXTERN> -1835.04833 -3742.03398 0.00000 -2546.56276 0.00000 DYNA PRESS> 0.00000 -1794.32366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 970600 1941.20000 -3794.08446 2090.99635 -5885.08081 306.46199 DYNA PROP> 21.15249 -3780.26111 2147.88187 13.82335 2691.48549 DYNA INTERN> 694.72833 903.07769 0.00000 355.62627 285.13197 DYNA EXTERN> -1835.04833 -3742.03398 0.00000 -2546.56276 0.00000 DYNA PRESS> 0.00000 -1794.32366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970600 UPDECI: Nonbond update at step 970620 UPDECI: Nonbond update at step 970640 UPDECI: Nonbond update at step 970660 UPDECI: Nonbond update at step 970680 DYNA> 970700 1941.40000 -3790.32727 2019.69391 -5810.02118 296.01171 DYNA PROP> 21.53335 -3773.75332 2079.33193 16.57395 1851.43361 DYNA INTERN> 696.94529 949.87983 0.00000 361.29292 292.95144 DYNA EXTERN> -1866.86621 -3703.96581 0.00000 -2540.25863 0.00000 DYNA PRESS> 0.00000 -1234.28907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970700 UPDECI: Nonbond update at step 970720 UPDECI: Nonbond update at step 970740 UPDECI: Nonbond update at step 970760 UPDECI: Nonbond update at step 970780 DYNA> 970800 1941.60000 -3795.19945 2101.89894 -5897.09839 308.05990 DYNA PROP> 20.75081 -3773.62237 2157.39466 21.57707 2738.07413 DYNA INTERN> 635.34193 916.81494 0.00000 358.74380 279.37697 DYNA EXTERN> -1837.55390 -3709.75399 0.00000 -2540.06815 0.00000 DYNA PRESS> 0.00000 -1825.38275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 970800 1941.60000 -3795.19945 2101.89894 -5897.09839 308.05990 DYNA PROP> 20.75081 -3779.10650 2157.39466 16.09294 2738.07413 DYNA INTERN> 635.34193 916.81494 0.00000 358.74380 279.37697 DYNA EXTERN> -1837.55390 -3709.75399 0.00000 -2540.06815 0.00000 DYNA PRESS> 0.00000 -1825.38275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970800 UPDECI: Nonbond update at step 970820 UPDECI: Nonbond update at step 970840 UPDECI: Nonbond update at step 970860 UPDECI: Nonbond update at step 970880 DYNA> 970900 1941.80000 -3794.60695 2055.94791 -5850.55486 301.32519 DYNA PROP> 20.88995 -3774.00340 2112.82613 20.60355 3744.55315 DYNA INTERN> 645.48770 946.57787 0.00000 371.31168 304.57315 DYNA EXTERN> -1875.51685 -3691.64142 0.00000 -2551.34699 0.00000 DYNA PRESS> 0.00000 -2496.36877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 970900 UPDECI: Nonbond update at step 970920 UPDECI: Nonbond update at step 970940 UPDECI: Nonbond update at step 970960 UPDECI: Nonbond update at step 970980 DYNA> 971000 1942.00000 -3794.82843 2049.83326 -5844.66169 300.42901 DYNA PROP> 20.97715 -3774.78400 2107.46885 20.04443 1647.52643 DYNA INTERN> 663.96000 933.29602 0.00000 358.85233 309.06012 DYNA EXTERN> -1844.86087 -3701.46755 0.00000 -2563.50173 0.00000 DYNA PRESS> 0.00000 -1098.35095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1942.00000 -3794.32090 2033.62290 -5827.94380 298.05318 AVER PROP> 21.10723 -3775.11135 2091.25364 19.20955 2102.55200 AVER INTERN> 663.16008 935.32414 0.00000 374.09179 296.43275 AVER EXTERN> -1829.95358 -3713.15244 0.00000 -2553.84654 0.00000 AVER PRESS> 0.00000 -1401.70133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1942.00000 1.67608 24.62262 25.16599 3.60876 FLUC PROP> 0.22157 1.28380 23.99877 1.16921 767.64500 FLUC INTERN> 17.76296 21.61622 0.00000 11.68748 11.41151 FLUC EXTERN> 25.08782 20.14942 0.00000 13.19548 0.00000 FLUC PRESS> 0.00000 511.76333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.86672033E-03 3.86672033E-03 E AT STEP 0 : -3777.0466 -3777.0466 CORR. COEFFICIENT : 0.86947315 0.86947315 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 971000 1942.00000 -3794.82843 2049.83326 -5844.66169 300.42901 DYNA PROP> 20.97715 -3775.00397 2107.46885 19.82446 1647.52643 DYNA INTERN> 663.96000 933.29602 0.00000 358.85233 309.06012 DYNA EXTERN> -1844.86087 -3701.46755 0.00000 -2563.50173 0.00000 DYNA PRESS> 0.00000 -1098.35095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971000 UPDECI: Nonbond update at step 971020 UPDECI: Nonbond update at step 971040 UPDECI: Nonbond update at step 971060 UPDECI: Nonbond update at step 971080 DYNA> 971100 1942.20000 -3792.64069 1999.62092 -5792.26161 293.06976 DYNA PROP> 21.35009 -3775.21499 2058.77513 17.42570 2975.59072 DYNA INTERN> 695.22386 929.66399 0.00000 396.42310 308.85177 DYNA EXTERN> -1860.76365 -3698.69322 0.00000 -2562.96745 0.00000 DYNA PRESS> 0.00000 -1983.72715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971100 UPDECI: Nonbond update at step 971120 UPDECI: Nonbond update at step 971140 UPDECI: Nonbond update at step 971160 UPDECI: Nonbond update at step 971180 DYNA> 971200 1942.40000 -3794.46216 2064.47659 -5858.93875 302.57518 DYNA PROP> 20.96268 -3774.17603 2121.14538 20.28612 2002.88125 DYNA INTERN> 660.13067 931.49240 0.00000 347.14369 303.88300 DYNA EXTERN> -1818.06602 -3738.02162 0.00000 -2545.50087 0.00000 DYNA PRESS> 0.00000 -1335.25417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 971200 1942.40000 -3794.46216 2064.47659 -5858.93875 302.57518 DYNA PROP> 20.96268 -3775.27781 2121.14538 19.18435 2002.88125 DYNA INTERN> 660.13067 931.49240 0.00000 347.14369 303.88300 DYNA EXTERN> -1818.06602 -3738.02162 0.00000 -2545.50087 0.00000 DYNA PRESS> 0.00000 -1335.25417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971200 UPDECI: Nonbond update at step 971220 UPDECI: Nonbond update at step 971240 UPDECI: Nonbond update at step 971260 UPDECI: Nonbond update at step 971280 DYNA> 971300 1942.60000 -3791.87354 1986.86328 -5778.73682 291.19997 DYNA PROP> 21.35973 -3774.00020 2045.78975 17.87334 3190.67959 DYNA INTERN> 691.12345 915.84488 0.00000 351.32213 309.65876 DYNA EXTERN> -1820.06854 -3659.46927 0.00000 -2567.14822 0.00000 DYNA PRESS> 0.00000 -2127.11973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971300 UPDECI: Nonbond update at step 971320 UPDECI: Nonbond update at step 971340 UPDECI: Nonbond update at step 971360 UPDECI: Nonbond update at step 971380 DYNA> 971400 1942.80000 -3795.59855 2049.42699 -5845.02554 300.36947 DYNA PROP> 20.70478 -3774.38510 2105.27458 21.21345 2543.49702 DYNA INTERN> 645.89525 935.08626 0.00000 364.58850 308.55568 DYNA EXTERN> -1852.27946 -3684.62092 0.00000 -2562.25086 0.00000 DYNA PRESS> 0.00000 -1695.66468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 971400 1942.80000 -3795.59855 2049.42699 -5845.02554 300.36947 DYNA PROP> 20.70478 -3770.59191 2105.27458 25.00664 2543.49702 DYNA INTERN> 645.89525 935.08626 0.00000 364.58850 308.55568 DYNA EXTERN> -1852.27946 -3684.62092 0.00000 -2562.25086 0.00000 DYNA PRESS> 0.00000 -1695.66468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971400 UPDECI: Nonbond update at step 971420 UPDECI: Nonbond update at step 971440 UPDECI: Nonbond update at step 971460 UPDECI: Nonbond update at step 971480 DYNA> 971500 1943.00000 -3794.58804 2011.45657 -5806.04461 294.80442 DYNA PROP> 21.00166 -3774.44461 2067.79646 20.14343 1540.37453 DYNA INTERN> 683.36472 931.04230 0.00000 369.54350 310.00566 DYNA EXTERN> -1827.64089 -3715.58803 0.00000 -2556.77187 0.00000 DYNA PRESS> 0.00000 -1026.91635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971500 UPDECI: Nonbond update at step 971520 UPDECI: Nonbond update at step 971540 UPDECI: Nonbond update at step 971560 UPDECI: Nonbond update at step 971580 DYNA> 971600 1943.20000 -3792.38857 2026.30155 -5818.69012 296.98014 DYNA PROP> 21.36830 -3774.52151 2084.53675 17.86706 1281.60228 DYNA INTERN> 678.54738 895.20687 0.00000 361.25117 317.07657 DYNA EXTERN> -1804.61592 -3705.58207 0.00000 -2560.57411 0.00000 DYNA PRESS> 0.00000 -854.40152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 971600 1943.20000 -3792.38857 2026.30155 -5818.69012 296.98014 DYNA PROP> 21.36830 -3768.05334 2084.53675 24.33522 1281.60228 DYNA INTERN> 678.54738 895.20687 0.00000 361.25117 317.07657 DYNA EXTERN> -1804.61592 -3705.58207 0.00000 -2560.57411 0.00000 DYNA PRESS> 0.00000 -854.40152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971600 UPDECI: Nonbond update at step 971620 UPDECI: Nonbond update at step 971640 UPDECI: Nonbond update at step 971660 UPDECI: Nonbond update at step 971680 DYNA> 971700 1943.40000 -3793.95978 2020.21916 -5814.17894 296.08869 DYNA PROP> 21.13062 -3773.66918 2077.12987 20.29060 2169.74242 DYNA INTERN> 682.85653 905.66426 0.00000 355.16945 302.93374 DYNA EXTERN> -1815.44071 -3672.09147 0.00000 -2573.27073 0.00000 DYNA PRESS> 0.00000 -1446.49495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971700 UPDECI: Nonbond update at step 971720 UPDECI: Nonbond update at step 971740 UPDECI: Nonbond update at step 971760 UPDECI: Nonbond update at step 971780 DYNA> 971800 1943.60000 -3792.35052 2033.60128 -5825.95180 298.05001 DYNA PROP> 21.22548 -3773.86110 2091.83273 18.48942 1267.88364 DYNA INTERN> 643.40073 958.17951 0.00000 364.65101 281.04168 DYNA EXTERN> -1826.59954 -3668.33235 0.00000 -2578.29284 0.00000 DYNA PRESS> 0.00000 -845.25576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 971800 1943.60000 -3792.35052 2033.60128 -5825.95180 298.05001 DYNA PROP> 21.22548 -3775.04458 2091.83273 17.30595 1267.88364 DYNA INTERN> 643.40073 958.17951 0.00000 364.65101 281.04168 DYNA EXTERN> -1826.59954 -3668.33235 0.00000 -2578.29284 0.00000 DYNA PRESS> 0.00000 -845.25576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971800 UPDECI: Nonbond update at step 971820 UPDECI: Nonbond update at step 971840 UPDECI: Nonbond update at step 971860 UPDECI: Nonbond update at step 971880 DYNA> 971900 1943.80000 -3790.79069 1994.13934 -5784.93003 292.26636 DYNA PROP> 21.45270 -3773.54192 2053.83985 17.24877 3106.06011 DYNA INTERN> 684.47785 882.89065 0.00000 376.15931 346.56295 DYNA EXTERN> -1855.42345 -3634.72452 0.00000 -2584.87281 0.00000 DYNA PRESS> 0.00000 -2070.70674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 971900 UPDECI: Nonbond update at step 971920 UPDECI: Nonbond update at step 971940 UPDECI: Nonbond update at step 971960 UPDECI: Nonbond update at step 971980 DYNA> 972000 1944.00000 -3794.04186 2031.75221 -5825.79407 297.77901 DYNA PROP> 21.09067 -3773.76322 2088.69155 20.27864 2747.12872 DYNA INTERN> 674.85765 897.62763 0.00000 398.87146 297.98024 DYNA EXTERN> -1844.28674 -3680.72327 0.00000 -2570.12105 0.00000 DYNA PRESS> 0.00000 -1831.41915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1944.00000 -3793.46269 2023.77600 -5817.23869 296.60999 AVER PROP> 21.14485 -3774.24181 2081.44061 19.22088 2136.72511 AVER INTERN> 665.60144 930.56250 0.00000 371.36558 301.92738 AVER EXTERN> -1831.81485 -3689.39697 0.00000 -2565.48375 0.00000 AVER PRESS> 0.00000 -1424.48341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1944.00000 1.24637 25.16040 25.92658 3.68758 FLUC PROP> 0.23111 0.60538 24.47179 1.21335 737.03232 FLUC INTERN> 17.97746 19.57394 0.00000 13.67373 12.06236 FLUC EXTERN> 20.45032 21.42328 0.00000 9.42821 0.00000 FLUC PRESS> 0.00000 491.35488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.47859909E-03 1.47859909E-03 E AT STEP 0 : -3774.9818 -3774.9818 CORR. COEFFICIENT : 0.70506686 0.70506686 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 972000 1944.00000 -3794.04186 2031.75221 -5825.79407 297.77901 DYNA PROP> 21.09067 -3776.31796 2088.69155 17.72391 2747.12872 DYNA INTERN> 674.85765 897.62763 0.00000 398.87146 297.98024 DYNA EXTERN> -1844.28674 -3680.72327 0.00000 -2570.12105 0.00000 DYNA PRESS> 0.00000 -1831.41915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972000 UPDECI: Nonbond update at step 972020 UPDECI: Nonbond update at step 972040 UPDECI: Nonbond update at step 972060 UPDECI: Nonbond update at step 972080 DYNA> 972100 1944.20000 -3793.78142 2061.86232 -5855.64374 302.19202 DYNA PROP> 20.86289 -3773.35240 2118.73224 20.42903 1870.14125 DYNA INTERN> 639.65170 951.06951 0.00000 365.34611 277.39273 DYNA EXTERN> -1823.21640 -3693.04446 0.00000 -2572.84293 0.00000 DYNA PRESS> 0.00000 -1246.76083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972100 UPDECI: Nonbond update at step 972120 UPDECI: Nonbond update at step 972140 UPDECI: Nonbond update at step 972160 UPDECI: Nonbond update at step 972180 DYNA> 972200 1944.40000 -3791.21799 2031.61016 -5822.82815 297.75819 DYNA PROP> 21.16974 -3772.65807 2089.92907 18.55992 1246.63537 DYNA INTERN> 638.25663 956.51194 0.00000 364.84780 294.82670 DYNA EXTERN> -1803.58174 -3719.49655 0.00000 -2554.19293 0.00000 DYNA PRESS> 0.00000 -831.09025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 972200 1944.40000 -3791.21799 2031.61016 -5822.82815 297.75819 DYNA PROP> 21.16974 -3768.91256 2089.92907 22.30542 1246.63537 DYNA INTERN> 638.25663 956.51194 0.00000 364.84780 294.82670 DYNA EXTERN> -1803.58174 -3719.49655 0.00000 -2554.19293 0.00000 DYNA PRESS> 0.00000 -831.09025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972200 UPDECI: Nonbond update at step 972220 UPDECI: Nonbond update at step 972240 UPDECI: Nonbond update at step 972260 UPDECI: Nonbond update at step 972280 DYNA> 972300 1944.60000 -3792.71852 2064.27885 -5856.99737 302.54620 DYNA PROP> 20.94885 -3772.85541 2121.12240 19.86311 1155.98993 DYNA INTERN> 660.27629 933.76780 0.00000 363.16672 287.00849 DYNA EXTERN> -1821.75992 -3731.40343 0.00000 -2548.05334 0.00000 DYNA PRESS> 0.00000 -770.65996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972300 UPDECI: Nonbond update at step 972320 UPDECI: Nonbond update at step 972340 UPDECI: Nonbond update at step 972360 UPDECI: Nonbond update at step 972380 DYNA> 972400 1944.80000 -3791.87389 2039.10753 -5830.98143 298.85702 DYNA PROP> 21.17102 -3773.03602 2096.92749 18.83787 3022.61842 DYNA INTERN> 696.25490 946.18391 0.00000 361.13406 285.18600 DYNA EXTERN> -1850.71896 -3717.32534 0.00000 -2551.69600 0.00000 DYNA PRESS> 0.00000 -2015.07895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 972400 1944.80000 -3791.87389 2039.10753 -5830.98143 298.85702 DYNA PROP> 21.17102 -3773.70407 2096.92749 18.16982 3022.61842 DYNA INTERN> 696.25490 946.18391 0.00000 361.13406 285.18600 DYNA EXTERN> -1850.71896 -3717.32534 0.00000 -2551.69600 0.00000 DYNA PRESS> 0.00000 -2015.07895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972400 UPDECI: Nonbond update at step 972420 UPDECI: Nonbond update at step 972440 UPDECI: Nonbond update at step 972460 UPDECI: Nonbond update at step 972480 DYNA> 972500 1945.00000 -3793.05865 2045.43415 -5838.49280 299.78427 DYNA PROP> 20.79500 -3772.98469 2101.62004 20.07396 2421.08688 DYNA INTERN> 643.50373 942.71171 0.00000 390.09343 316.25360 DYNA EXTERN> -1830.26873 -3733.60635 0.00000 -2567.18020 0.00000 DYNA PRESS> 0.00000 -1614.05792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972500 UPDECI: Nonbond update at step 972520 UPDECI: Nonbond update at step 972540 UPDECI: Nonbond update at step 972560 UPDECI: Nonbond update at step 972580 DYNA> 972600 1945.20000 -3792.25422 2027.91627 -5820.17049 297.21680 DYNA PROP> 21.18595 -3773.43092 2085.70748 18.82330 1705.69449 DYNA INTERN> 675.97046 948.53367 0.00000 355.79598 306.71609 DYNA EXTERN> -1806.11821 -3722.58900 0.00000 -2578.47948 0.00000 DYNA PRESS> 0.00000 -1137.12966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 972600 1945.20000 -3792.25422 2027.91627 -5820.17049 297.21680 DYNA PROP> 21.18595 -3772.73395 2085.70748 19.52027 1705.69449 DYNA INTERN> 675.97046 948.53367 0.00000 355.79598 306.71609 DYNA EXTERN> -1806.11821 -3722.58900 0.00000 -2578.47948 0.00000 DYNA PRESS> 0.00000 -1137.12966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972600 UPDECI: Nonbond update at step 972620 UPDECI: Nonbond update at step 972640 UPDECI: Nonbond update at step 972660 UPDECI: Nonbond update at step 972680 DYNA> 972700 1945.40000 -3792.16716 2036.75525 -5828.92241 298.51227 DYNA PROP> 21.17374 -3773.13499 2095.25435 19.03217 2896.42402 DYNA INTERN> 697.51527 942.91047 0.00000 350.00928 320.37135 DYNA EXTERN> -1830.85713 -3732.67871 0.00000 -2576.19294 0.00000 DYNA PRESS> 0.00000 -1930.94934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972700 UPDECI: Nonbond update at step 972720 UPDECI: Nonbond update at step 972740 UPDECI: Nonbond update at step 972760 UPDECI: Nonbond update at step 972780 DYNA> 972800 1945.60000 -3793.22123 2037.67598 -5830.89721 298.64721 DYNA PROP> 21.07222 -3773.34654 2095.24468 19.87469 3564.10853 DYNA INTERN> 674.16492 937.93943 0.00000 363.68467 322.24380 DYNA EXTERN> -1809.91775 -3726.50542 0.00000 -2592.50687 0.00000 DYNA PRESS> 0.00000 -2376.07235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 972800 1945.60000 -3793.22123 2037.67598 -5830.89721 298.64721 DYNA PROP> 21.07222 -3774.41966 2095.24468 18.80157 3564.10853 DYNA INTERN> 674.16492 937.93943 0.00000 363.68467 322.24380 DYNA EXTERN> -1809.91775 -3726.50542 0.00000 -2592.50687 0.00000 DYNA PRESS> 0.00000 -2376.07235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972800 UPDECI: Nonbond update at step 972820 UPDECI: Nonbond update at step 972840 UPDECI: Nonbond update at step 972860 UPDECI: Nonbond update at step 972880 DYNA> 972900 1945.80000 -3792.09063 2045.50771 -5837.59834 299.79505 DYNA PROP> 21.28215 -3772.96255 2103.40405 19.12808 2337.69899 DYNA INTERN> 654.72384 921.40511 0.00000 377.10539 318.57088 DYNA EXTERN> -1803.64665 -3717.66201 0.00000 -2588.09490 0.00000 DYNA PRESS> 0.00000 -1558.46599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 972900 UPDECI: Nonbond update at step 972920 UPDECI: Nonbond update at step 972940 UPDECI: Nonbond update at step 972960 UPDECI: Nonbond update at step 972980 DYNA> 973000 1946.00000 -3791.64143 2009.84692 -5801.48836 294.56851 DYNA PROP> 21.51756 -3772.60932 2069.00046 19.03211 2761.45941 DYNA INTERN> 680.45046 921.58471 0.00000 366.35086 310.05202 DYNA EXTERN> -1813.03601 -3692.37565 0.00000 -2574.51474 0.00000 DYNA PRESS> 0.00000 -1840.97294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1946.00000 -3792.38657 2034.89261 -5827.27917 298.23927 AVER PROP> 21.14819 -3773.12122 2092.68677 19.26535 2126.25454 AVER INTERN> 668.03782 931.55004 0.00000 367.14603 307.05267 AVER EXTERN> -1813.28187 -3718.58596 0.00000 -2569.19790 0.00000 AVER PRESS> 0.00000 -1417.50303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1946.00000 1.06987 24.01915 24.52693 3.52031 FLUC PROP> 0.21554 0.41775 23.41073 1.07524 682.79801 FLUC INTERN> 17.29404 21.17745 0.00000 13.25127 12.89622 FLUC EXTERN> 23.31360 16.54911 0.00000 14.54344 0.00000 FLUC PRESS> 0.00000 455.19867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.28509255E-04 3.28509255E-04 E AT STEP 0 : -3773.2856 -3773.2856 CORR. COEFFICIENT : 0.22700937 0.22700937 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 973000 1946.00000 -3791.64143 2009.84692 -5801.48836 294.56851 DYNA PROP> 21.51756 -3766.67310 2069.00046 24.96833 2761.45941 DYNA INTERN> 680.45046 921.58471 0.00000 366.35086 310.05202 DYNA EXTERN> -1813.03601 -3692.37565 0.00000 -2574.51474 0.00000 DYNA PRESS> 0.00000 -1840.97294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973000 UPDECI: Nonbond update at step 973020 UPDECI: Nonbond update at step 973040 UPDECI: Nonbond update at step 973060 UPDECI: Nonbond update at step 973080 DYNA> 973100 1946.20000 -3790.99370 2045.87150 -5836.86520 299.84837 DYNA PROP> 21.33656 -3771.85471 2104.98307 19.13899 1800.36399 DYNA INTERN> 676.38261 926.25190 0.00000 367.11099 308.73597 DYNA EXTERN> -1786.40085 -3768.19765 0.00000 -2560.74817 0.00000 DYNA PRESS> 0.00000 -1200.24266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973100 UPDECI: Nonbond update at step 973120 UPDECI: Nonbond update at step 973140 UPDECI: Nonbond update at step 973160 UPDECI: Nonbond update at step 973180 DYNA> 973200 1946.40000 -3791.92696 2031.30341 -5823.23037 297.71323 DYNA PROP> 21.18353 -3772.12658 2089.82232 19.80038 1788.56168 DYNA INTERN> 674.15170 932.29291 0.00000 355.68635 292.52418 DYNA EXTERN> -1785.70881 -3726.39177 0.00000 -2565.78492 0.00000 DYNA PRESS> 0.00000 -1192.37446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 973200 1946.40000 -3791.92696 2031.30341 -5823.23037 297.71323 DYNA PROP> 21.18353 -3779.32151 2089.82232 12.60546 1788.56168 DYNA INTERN> 674.15170 932.29291 0.00000 355.68635 292.52418 DYNA EXTERN> -1785.70881 -3726.39177 0.00000 -2565.78492 0.00000 DYNA PRESS> 0.00000 -1192.37446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973200 UPDECI: Nonbond update at step 973220 UPDECI: Nonbond update at step 973240 UPDECI: Nonbond update at step 973260 UPDECI: Nonbond update at step 973280 DYNA> 973300 1946.60000 -3791.82698 2057.54533 -5849.37232 301.55932 DYNA PROP> 21.17471 -3771.69671 2115.44381 20.13027 2640.75700 DYNA INTERN> 678.63279 916.13962 0.00000 344.53815 304.26251 DYNA EXTERN> -1801.87280 -3720.21712 0.00000 -2570.85546 0.00000 DYNA PRESS> 0.00000 -1760.50467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973300 UPDECI: Nonbond update at step 973320 UPDECI: Nonbond update at step 973340 UPDECI: Nonbond update at step 973360 UPDECI: Nonbond update at step 973380 DYNA> 973400 1946.80000 -3792.33212 2055.61454 -5847.94667 301.27633 DYNA PROP> 21.26747 -3771.74516 2113.78742 20.58697 2327.93178 DYNA INTERN> 674.24540 914.51612 0.00000 376.30728 291.66556 DYNA EXTERN> -1835.79333 -3683.46529 0.00000 -2585.42242 0.00000 DYNA PRESS> 0.00000 -1551.95452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 973400 1946.80000 -3792.33212 2055.61454 -5847.94667 301.27633 DYNA PROP> 21.26747 -3769.54404 2113.78742 22.78808 2327.93178 DYNA INTERN> 674.24540 914.51612 0.00000 376.30728 291.66556 DYNA EXTERN> -1835.79333 -3683.46529 0.00000 -2585.42242 0.00000 DYNA PRESS> 0.00000 -1551.95452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973400 UPDECI: Nonbond update at step 973420 UPDECI: Nonbond update at step 973440 UPDECI: Nonbond update at step 973460 UPDECI: Nonbond update at step 973480 DYNA> 973500 1947.00000 -3793.29102 2026.01009 -5819.30111 296.93743 DYNA PROP> 21.59659 -3773.01802 2084.81085 20.27300 2215.38900 DYNA INTERN> 690.20494 931.63089 0.00000 342.69651 305.22828 DYNA EXTERN> -1802.02243 -3691.09584 0.00000 -2595.94344 0.00000 DYNA PRESS> 0.00000 -1476.92600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973500 UPDECI: Nonbond update at step 973520 UPDECI: Nonbond update at step 973540 UPDECI: Nonbond update at step 973560 UPDECI: Nonbond update at step 973580 DYNA> 973600 1947.20000 -3793.21507 2024.37571 -5817.59078 296.69789 DYNA PROP> 21.36141 -3773.02014 2083.29854 20.19493 2106.92429 DYNA INTERN> 675.17362 924.11713 0.00000 362.15091 325.79572 DYNA EXTERN> -1819.38080 -3710.27765 0.00000 -2575.16970 0.00000 DYNA PRESS> 0.00000 -1404.61619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 973600 1947.20000 -3793.21507 2024.37571 -5817.59078 296.69789 DYNA PROP> 21.36141 -3773.75369 2083.29854 19.46138 2106.92429 DYNA INTERN> 675.17362 924.11713 0.00000 362.15091 325.79572 DYNA EXTERN> -1819.38080 -3710.27765 0.00000 -2575.16970 0.00000 DYNA PRESS> 0.00000 -1404.61619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973600 UPDECI: Nonbond update at step 973620 UPDECI: Nonbond update at step 973640 UPDECI: Nonbond update at step 973660 UPDECI: Nonbond update at step 973680 DYNA> 973700 1947.40000 -3791.61215 2013.87570 -5805.48784 295.15898 DYNA PROP> 21.62205 -3772.96858 2074.05938 18.64357 1447.52437 DYNA INTERN> 696.32288 955.60183 0.00000 333.90322 303.28309 DYNA EXTERN> -1824.75748 -3697.56497 0.00000 -2572.27642 0.00000 DYNA PRESS> 0.00000 -965.01625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973700 UPDECI: Nonbond update at step 973720 UPDECI: Nonbond update at step 973740 UPDECI: Nonbond update at step 973760 UPDECI: Nonbond update at step 973780 DYNA> 973800 1947.60000 -3792.98574 2070.58554 -5863.57128 303.47052 DYNA PROP> 21.43076 -3772.62987 2129.34781 20.35587 3110.04790 DYNA INTERN> 672.05105 917.49989 0.00000 376.16164 300.50617 DYNA EXTERN> -1818.06257 -3746.46554 0.00000 -2565.26191 0.00000 DYNA PRESS> 0.00000 -2073.36527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 973800 1947.60000 -3792.98574 2070.58554 -5863.57128 303.47052 DYNA PROP> 21.43076 -3773.83123 2129.34781 19.15451 3110.04790 DYNA INTERN> 672.05105 917.49989 0.00000 376.16164 300.50617 DYNA EXTERN> -1818.06257 -3746.46554 0.00000 -2565.26191 0.00000 DYNA PRESS> 0.00000 -2073.36527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973800 UPDECI: Nonbond update at step 973820 UPDECI: Nonbond update at step 973840 UPDECI: Nonbond update at step 973860 UPDECI: Nonbond update at step 973880 DYNA> 973900 1947.80000 -3792.42578 2039.46947 -5831.89526 298.91007 DYNA PROP> 21.46623 -3772.45268 2098.67713 19.97311 2647.57992 DYNA INTERN> 705.23440 911.59231 0.00000 365.77111 302.07753 DYNA EXTERN> -1837.68642 -3709.79555 0.00000 -2569.08864 0.00000 DYNA PRESS> 0.00000 -1765.05328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 973900 UPDECI: Nonbond update at step 973920 UPDECI: Nonbond update at step 973940 UPDECI: Nonbond update at step 973960 UPDECI: Nonbond update at step 973980 DYNA> 974000 1948.00000 -3790.96186 1984.14697 -5775.10884 290.80186 DYNA PROP> 21.76697 -3772.23618 2044.12992 18.72568 2266.17544 DYNA INTERN> 707.78444 911.65397 0.00000 370.53246 323.94699 DYNA EXTERN> -1789.07739 -3725.26103 0.00000 -2574.68827 0.00000 DYNA PRESS> 0.00000 -1510.78363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1948.00000 -3792.04226 2033.96755 -5826.00981 298.10369 AVER PROP> 21.40531 -3772.37147 2092.98197 19.67079 2000.95818 AVER INTERN> 678.84457 927.18087 0.00000 362.11316 302.96455 AVER EXTERN> -1804.59131 -3719.11260 0.00000 -2573.40905 0.00000 AVER PRESS> 0.00000 -1333.97212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1948.00000 1.35743 26.75162 27.58216 3.92079 FLUC PROP> 0.24216 0.56102 26.05349 1.31011 759.78534 FLUC INTERN> 19.39962 21.24942 0.00000 12.15456 12.41690 FLUC EXTERN> 18.44558 20.44663 0.00000 10.58413 0.00000 FLUC PRESS> 0.00000 506.52356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.88502477E-04 -8.88502477E-04 E AT STEP 0 : -3771.9268 -3771.9268 CORR. COEFFICIENT : -0.45718403 -0.45718403 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 974000 1948.00000 -3790.96186 1984.14697 -5775.10884 290.80186 DYNA PROP> 21.76697 -3766.25367 2044.12992 24.70819 2266.17544 DYNA INTERN> 707.78444 911.65397 0.00000 370.53246 323.94699 DYNA EXTERN> -1789.07739 -3725.26103 0.00000 -2574.68827 0.00000 DYNA PRESS> 0.00000 -1510.78363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974000 UPDECI: Nonbond update at step 974020 UPDECI: Nonbond update at step 974040 UPDECI: Nonbond update at step 974060 UPDECI: Nonbond update at step 974080 DYNA> 974100 1948.20000 -3793.26570 2072.76207 -5866.02777 303.78952 DYNA PROP> 21.09080 -3771.24175 2130.17514 22.02395 2144.92649 DYNA INTERN> 665.17613 916.13319 0.00000 374.13256 301.86763 DYNA EXTERN> -1839.50600 -3717.16645 0.00000 -2566.66483 0.00000 DYNA PRESS> 0.00000 -1429.95099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974100 UPDECI: Nonbond update at step 974120 UPDECI: Nonbond update at step 974140 UPDECI: Nonbond update at step 974160 UPDECI: Nonbond update at step 974180 DYNA> 974200 1948.40000 -3788.66338 2004.20711 -5792.87049 293.74192 DYNA PROP> 21.76131 -3771.22161 2065.62328 17.44177 1869.89360 DYNA INTERN> 673.29133 929.42121 0.00000 388.65707 318.77438 DYNA EXTERN> -1839.77482 -3703.17460 0.00000 -2560.06507 0.00000 DYNA PRESS> 0.00000 -1246.59573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 974200 1948.40000 -3788.66338 2004.20711 -5792.87049 293.74192 DYNA PROP> 21.76131 -3769.24301 2065.62328 19.42037 1869.89360 DYNA INTERN> 673.29133 929.42121 0.00000 388.65707 318.77438 DYNA EXTERN> -1839.77482 -3703.17460 0.00000 -2560.06507 0.00000 DYNA PRESS> 0.00000 -1246.59573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974200 UPDECI: Nonbond update at step 974220 UPDECI: Nonbond update at step 974240 UPDECI: Nonbond update at step 974260 UPDECI: Nonbond update at step 974280 DYNA> 974300 1948.60000 -3790.13965 2015.64250 -5805.78215 295.41793 DYNA PROP> 21.65001 -3771.35780 2075.19671 18.78185 1623.43043 DYNA INTERN> 681.89286 936.26744 0.00000 386.47463 312.07613 DYNA EXTERN> -1834.03698 -3719.84741 0.00000 -2568.60883 0.00000 DYNA PRESS> 0.00000 -1082.28695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974300 UPDECI: Nonbond update at step 974320 UPDECI: Nonbond update at step 974340 UPDECI: Nonbond update at step 974360 UPDECI: Nonbond update at step 974380 DYNA> 974400 1948.80000 -3790.11538 2039.50846 -5829.62384 298.91578 DYNA PROP> 21.40355 -3770.47124 2098.53566 19.64415 1956.98922 DYNA INTERN> 679.32195 943.76451 0.00000 365.74763 282.12950 DYNA EXTERN> -1849.99428 -3698.68455 0.00000 -2551.90860 0.00000 DYNA PRESS> 0.00000 -1304.65948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 974400 1948.80000 -3790.11538 2039.50846 -5829.62384 298.91578 DYNA PROP> 21.40355 -3767.05047 2098.53566 23.06491 1956.98922 DYNA INTERN> 679.32195 943.76451 0.00000 365.74763 282.12950 DYNA EXTERN> -1849.99428 -3698.68455 0.00000 -2551.90860 0.00000 DYNA PRESS> 0.00000 -1304.65948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974400 UPDECI: Nonbond update at step 974420 UPDECI: Nonbond update at step 974440 UPDECI: Nonbond update at step 974460 UPDECI: Nonbond update at step 974480 DYNA> 974500 1949.00000 -3788.40452 2013.83985 -5802.24437 295.15372 DYNA PROP> 21.53620 -3769.94794 2073.99074 18.45658 1719.84297 DYNA INTERN> 666.50600 965.07339 0.00000 367.67294 312.29069 DYNA EXTERN> -1842.94083 -3742.76133 0.00000 -2528.08523 0.00000 DYNA PRESS> 0.00000 -1146.56198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974500 UPDECI: Nonbond update at step 974520 UPDECI: Nonbond update at step 974540 UPDECI: Nonbond update at step 974560 UPDECI: Nonbond update at step 974580 DYNA> 974600 1949.20000 -3787.12263 1990.51488 -5777.63751 291.73515 DYNA PROP> 21.82055 -3770.18137 2052.26764 16.94126 2413.82413 DYNA INTERN> 705.25195 936.31276 0.00000 377.76720 331.05684 DYNA EXTERN> -1843.85682 -3751.13210 0.00000 -2533.03734 0.00000 DYNA PRESS> 0.00000 -1609.21609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 974600 1949.20000 -3787.12263 1990.51488 -5777.63751 291.73515 DYNA PROP> 21.82055 -3764.88928 2052.26764 22.23335 2413.82413 DYNA INTERN> 705.25195 936.31276 0.00000 377.76720 331.05684 DYNA EXTERN> -1843.85682 -3751.13210 0.00000 -2533.03734 0.00000 DYNA PRESS> 0.00000 -1609.21609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974600 UPDECI: Nonbond update at step 974620 UPDECI: Nonbond update at step 974640 UPDECI: Nonbond update at step 974660 UPDECI: Nonbond update at step 974680 DYNA> 974700 1949.40000 -3790.74374 2085.08387 -5875.82760 305.59544 DYNA PROP> 21.27799 -3769.98679 2143.53722 20.75695 2156.04329 DYNA INTERN> 654.58425 923.19906 0.00000 395.36313 299.74615 DYNA EXTERN> -1875.53168 -3732.81707 0.00000 -2540.37145 0.00000 DYNA PRESS> 0.00000 -1437.36219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974700 UPDECI: Nonbond update at step 974720 UPDECI: Nonbond update at step 974740 UPDECI: Nonbond update at step 974760 UPDECI: Nonbond update at step 974780 DYNA> 974800 1949.60000 -3789.79504 2053.41570 -5843.21074 300.95407 DYNA PROP> 21.23426 -3770.56384 2112.61836 19.23120 2614.84454 DYNA INTERN> 661.78095 913.96997 0.00000 390.41240 326.57395 DYNA EXTERN> -1843.05330 -3742.67764 0.00000 -2550.21708 0.00000 DYNA PRESS> 0.00000 -1743.22969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 974800 1949.60000 -3789.79504 2053.41570 -5843.21074 300.95407 DYNA PROP> 21.23426 -3775.41154 2112.61836 14.38350 2614.84454 DYNA INTERN> 661.78095 913.96997 0.00000 390.41240 326.57395 DYNA EXTERN> -1843.05330 -3742.67764 0.00000 -2550.21708 0.00000 DYNA PRESS> 0.00000 -1743.22969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974800 UPDECI: Nonbond update at step 974820 UPDECI: Nonbond update at step 974840 UPDECI: Nonbond update at step 974860 UPDECI: Nonbond update at step 974880 DYNA> 974900 1949.80000 -3790.07951 2035.65364 -5825.73316 298.35081 DYNA PROP> 21.60877 -3770.11627 2094.73055 19.96324 2851.77433 DYNA INTERN> 711.31914 925.22652 0.00000 359.24085 299.74455 DYNA EXTERN> -1855.24889 -3712.30766 0.00000 -2553.70767 0.00000 DYNA PRESS> 0.00000 -1901.18289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 974900 UPDECI: Nonbond update at step 974920 UPDECI: Nonbond update at step 974940 UPDECI: Nonbond update at step 974960 UPDECI: Nonbond update at step 974980 DYNA> 975000 1950.00000 -3790.04407 2049.31035 -5839.35442 300.35237 DYNA PROP> 21.41028 -3770.10692 2108.54005 19.93716 1288.16654 DYNA INTERN> 666.75891 948.49764 0.00000 377.96430 299.82595 DYNA EXTERN> -1840.41511 -3744.24055 0.00000 -2547.74557 0.00000 DYNA PRESS> 0.00000 -858.77770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1950.00000 -3790.25050 2037.68135 -5827.93185 298.64800 AVER PROP> 21.41938 -3770.55405 2096.78273 19.69645 2089.75924 AVER INTERN> 674.28221 926.66124 0.00000 379.01868 307.39231 AVER EXTERN> -1834.58156 -3730.58445 0.00000 -2550.12028 0.00000 AVER PRESS> 0.00000 -1393.17283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1950.00000 1.31988 24.73680 25.46192 3.62549 FLUC PROP> 0.22830 0.73215 24.03160 1.23013 743.69606 FLUC INTERN> 18.15773 21.27389 0.00000 11.32300 12.49976 FLUC EXTERN> 22.29350 19.83508 0.00000 14.72398 0.00000 FLUC PRESS> 0.00000 495.79738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.04569090E-03 2.04569090E-03 E AT STEP 0 : -3771.5779 -3771.5779 CORR. COEFFICIENT : 0.80657903 0.80657903 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 975000 1950.00000 -3790.04407 2049.31035 -5839.35442 300.35237 DYNA PROP> 21.41028 -3777.45481 2108.54005 12.58927 1288.16654 DYNA INTERN> 666.75891 948.49764 0.00000 377.96430 299.82595 DYNA EXTERN> -1840.41511 -3744.24055 0.00000 -2547.74557 0.00000 DYNA PRESS> 0.00000 -858.77770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975000 UPDECI: Nonbond update at step 975020 UPDECI: Nonbond update at step 975040 UPDECI: Nonbond update at step 975060 UPDECI: Nonbond update at step 975080 DYNA> 975100 1950.20000 -3791.01716 2034.93485 -5825.95200 298.24546 DYNA PROP> 21.32106 -3770.65505 2094.47216 20.36210 3039.24081 DYNA INTERN> 686.31686 928.00761 0.00000 371.95830 304.08756 DYNA EXTERN> -1860.98755 -3693.59734 0.00000 -2561.73744 0.00000 DYNA PRESS> 0.00000 -2026.16054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975100 UPDECI: Nonbond update at step 975120 UPDECI: Nonbond update at step 975140 UPDECI: Nonbond update at step 975160 UPDECI: Nonbond update at step 975180 DYNA> 975200 1950.40000 -3791.17896 2054.34686 -5845.52582 301.09054 DYNA PROP> 21.50912 -3770.24998 2113.36964 20.92897 2736.01344 DYNA INTERN> 661.18577 945.33876 0.00000 361.98178 300.87852 DYNA EXTERN> -1856.73730 -3691.68173 0.00000 -2566.49164 0.00000 DYNA PRESS> 0.00000 -1824.00896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 975200 1950.40000 -3791.17896 2054.34686 -5845.52582 301.09054 DYNA PROP> 21.50912 -3766.82091 2113.36964 24.35804 2736.01344 DYNA INTERN> 661.18577 945.33876 0.00000 361.98178 300.87852 DYNA EXTERN> -1856.73730 -3691.68173 0.00000 -2566.49164 0.00000 DYNA PRESS> 0.00000 -1824.00896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975200 UPDECI: Nonbond update at step 975220 UPDECI: Nonbond update at step 975240 UPDECI: Nonbond update at step 975260 UPDECI: Nonbond update at step 975280 DYNA> 975300 1950.60000 -3791.16663 2054.75185 -5845.91848 301.14990 DYNA PROP> 21.38262 -3769.63616 2113.38811 21.53047 2361.84839 DYNA INTERN> 655.40230 941.58417 0.00000 360.58152 293.57931 DYNA EXTERN> -1822.60240 -3702.93745 0.00000 -2571.52592 0.00000 DYNA PRESS> 0.00000 -1574.56560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975300 UPDECI: Nonbond update at step 975320 UPDECI: Nonbond update at step 975340 UPDECI: Nonbond update at step 975360 UPDECI: Nonbond update at step 975380 DYNA> 975400 1950.80000 -3791.32746 2051.01788 -5842.34534 300.60263 DYNA PROP> 21.29868 -3770.21672 2109.89202 21.11073 2059.92735 DYNA INTERN> 652.14703 931.43663 0.00000 378.76589 302.98347 DYNA EXTERN> -1838.02942 -3699.69274 0.00000 -2569.95621 0.00000 DYNA PRESS> 0.00000 -1373.28490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 975400 1950.80000 -3791.32746 2051.01788 -5842.34534 300.60263 DYNA PROP> 21.29868 -3770.95907 2109.89202 20.36838 2059.92735 DYNA INTERN> 652.14703 931.43663 0.00000 378.76589 302.98347 DYNA EXTERN> -1838.02942 -3699.69274 0.00000 -2569.95621 0.00000 DYNA PRESS> 0.00000 -1373.28490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975400 UPDECI: Nonbond update at step 975420 UPDECI: Nonbond update at step 975440 UPDECI: Nonbond update at step 975460 UPDECI: Nonbond update at step 975480 DYNA> 975500 1951.00000 -3788.69543 2041.22851 -5829.92394 299.16788 DYNA PROP> 22.01058 -3770.45007 2102.80209 18.24535 1538.11148 DYNA INTERN> 680.11334 917.66571 0.00000 368.72579 296.99632 DYNA EXTERN> -1827.92651 -3697.99513 0.00000 -2567.50345 0.00000 DYNA PRESS> 0.00000 -1025.40765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975500 UPDECI: Nonbond update at step 975520 UPDECI: Nonbond update at step 975540 UPDECI: Nonbond update at step 975560 UPDECI: Nonbond update at step 975580 DYNA> 975600 1951.20000 -3790.91173 2032.59838 -5823.51012 297.90302 DYNA PROP> 21.35276 -3769.81563 2091.61831 21.09610 1146.74206 DYNA INTERN> 671.34342 934.94062 0.00000 367.76058 296.47717 DYNA EXTERN> -1823.61851 -3706.43800 0.00000 -2563.97539 0.00000 DYNA PRESS> 0.00000 -764.49471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 975600 1951.20000 -3790.91173 2032.59838 -5823.51012 297.90302 DYNA PROP> 21.35276 -3768.27849 2091.61831 22.63324 1146.74206 DYNA INTERN> 671.34342 934.94062 0.00000 367.76058 296.47717 DYNA EXTERN> -1823.61851 -3706.43800 0.00000 -2563.97539 0.00000 DYNA PRESS> 0.00000 -764.49471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975600 UPDECI: Nonbond update at step 975620 UPDECI: Nonbond update at step 975640 UPDECI: Nonbond update at step 975660 UPDECI: Nonbond update at step 975680 DYNA> 975700 1951.40000 -3788.02428 2020.97994 -5809.00422 296.20019 DYNA PROP> 21.61566 -3769.23338 2081.38807 18.79090 2057.88607 DYNA INTERN> 682.30552 926.01536 0.00000 371.63418 307.43679 DYNA EXTERN> -1805.48387 -3741.45131 0.00000 -2549.46089 0.00000 DYNA PRESS> 0.00000 -1371.92404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975700 UPDECI: Nonbond update at step 975720 UPDECI: Nonbond update at step 975740 UPDECI: Nonbond update at step 975760 UPDECI: Nonbond update at step 975780 DYNA> 975800 1951.60000 -3788.46824 2059.14278 -5847.61102 301.79344 DYNA PROP> 21.41183 -3768.34639 2117.68223 20.12185 1144.68228 DYNA INTERN> 668.67778 909.71333 0.00000 364.07562 278.92861 DYNA EXTERN> -1798.73867 -3717.09600 0.00000 -2553.17169 0.00000 DYNA PRESS> 0.00000 -763.12152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 975800 1951.60000 -3788.46824 2059.14278 -5847.61102 301.79344 DYNA PROP> 21.41183 -3763.27306 2117.68223 25.19518 1144.68228 DYNA INTERN> 668.67778 909.71333 0.00000 364.07562 278.92861 DYNA EXTERN> -1798.73867 -3717.09600 0.00000 -2553.17169 0.00000 DYNA PRESS> 0.00000 -763.12152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975800 UPDECI: Nonbond update at step 975820 UPDECI: Nonbond update at step 975840 UPDECI: Nonbond update at step 975860 UPDECI: Nonbond update at step 975880 DYNA> 975900 1951.80000 -3787.42687 2030.26591 -5817.69278 297.56117 DYNA PROP> 21.22376 -3767.67362 2089.15312 19.75325 1806.09890 DYNA INTERN> 661.33841 974.00449 0.00000 364.88391 310.02863 DYNA EXTERN> -1866.60582 -3721.64427 0.00000 -2539.69813 0.00000 DYNA PRESS> 0.00000 -1204.06594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 975900 UPDECI: Nonbond update at step 975920 UPDECI: Nonbond update at step 975940 UPDECI: Nonbond update at step 975960 UPDECI: Nonbond update at step 975980 DYNA> 976000 1952.00000 -3787.16189 2049.89480 -5837.05670 300.43803 DYNA PROP> 21.59284 -3767.48260 2109.63180 19.67929 2853.49656 DYNA INTERN> 707.66049 903.48218 0.00000 372.84427 276.34561 DYNA EXTERN> -1818.26365 -3746.48707 0.00000 -2532.63852 0.00000 DYNA PRESS> 0.00000 -1902.33104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1952.00000 -3789.39407 2036.11120 -5825.50527 298.41787 AVER PROP> 21.50093 -3769.51837 2095.73084 19.87570 2116.85366 AVER INTERN> 678.64779 934.12592 0.00000 368.96384 298.00063 AVER EXTERN> -1828.06037 -3718.59311 0.00000 -2558.58998 0.00000 AVER PRESS> 0.00000 -1411.23578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1952.00000 1.59831 23.67623 24.23476 3.47005 FLUC PROP> 0.24610 1.02189 22.91139 1.23339 669.95614 FLUC INTERN> 17.56287 20.16016 0.00000 10.61972 12.05618 FLUC EXTERN> 17.38821 18.89390 0.00000 12.64788 0.00000 FLUC PRESS> 0.00000 446.63743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04416587E-03 3.04416587E-03 E AT STEP 0 : -3771.0420 -3771.0420 CORR. COEFFICIENT : 0.85994863 0.85994863 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 976000 1952.00000 -3787.16189 2049.89480 -5837.05670 300.43803 DYNA PROP> 21.59284 -3763.53928 2109.63180 23.62261 2853.49656 DYNA INTERN> 707.66049 903.48218 0.00000 372.84427 276.34561 DYNA EXTERN> -1818.26365 -3746.48707 0.00000 -2532.63852 0.00000 DYNA PRESS> 0.00000 -1902.33104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976000 UPDECI: Nonbond update at step 976020 UPDECI: Nonbond update at step 976040 UPDECI: Nonbond update at step 976060 UPDECI: Nonbond update at step 976080 DYNA> 976100 1952.20000 -3789.14723 2060.40403 -5849.55126 301.97829 DYNA PROP> 21.34803 -3768.56210 2118.52191 20.58513 2737.21599 DYNA INTERN> 665.28669 921.18598 0.00000 402.34863 298.53468 DYNA EXTERN> -1871.76116 -3715.29495 0.00000 -2549.85113 0.00000 DYNA PRESS> 0.00000 -1824.81066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976100 UPDECI: Nonbond update at step 976120 UPDECI: Nonbond update at step 976140 UPDECI: Nonbond update at step 976160 UPDECI: Nonbond update at step 976180 DYNA> 976200 1952.40000 -3790.63440 2048.10850 -5838.74290 300.17623 DYNA PROP> 20.89515 -3768.78208 2104.13259 21.85232 1554.80266 DYNA INTERN> 642.88348 896.56722 0.00000 399.21892 320.04356 DYNA EXTERN> -1818.41620 -3727.93410 0.00000 -2551.10577 0.00000 DYNA PRESS> 0.00000 -1036.53511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 976200 1952.40000 -3790.63440 2048.10850 -5838.74290 300.17623 DYNA PROP> 20.89515 -3768.28414 2104.13259 22.35026 1554.80266 DYNA INTERN> 642.88348 896.56722 0.00000 399.21892 320.04356 DYNA EXTERN> -1818.41620 -3727.93410 0.00000 -2551.10577 0.00000 DYNA PRESS> 0.00000 -1036.53511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976200 UPDECI: Nonbond update at step 976220 UPDECI: Nonbond update at step 976240 UPDECI: Nonbond update at step 976260 UPDECI: Nonbond update at step 976280 DYNA> 976300 1952.60000 -3788.40325 2012.11392 -5800.51717 294.90077 DYNA PROP> 21.39058 -3770.25043 2071.69261 18.15283 3144.30372 DYNA INTERN> 691.33555 950.87959 0.00000 387.86219 293.53745 DYNA EXTERN> -1848.25313 -3708.60394 0.00000 -2567.27489 0.00000 DYNA PRESS> 0.00000 -2096.20248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976300 UPDECI: Nonbond update at step 976320 UPDECI: Nonbond update at step 976340 UPDECI: Nonbond update at step 976360 UPDECI: Nonbond update at step 976380 DYNA> 976400 1952.80000 -3790.78628 2027.57687 -5818.36315 297.16706 DYNA PROP> 21.06502 -3770.38267 2085.55512 20.40361 3432.23053 DYNA INTERN> 646.55117 959.70383 0.00000 373.36982 310.43569 DYNA EXTERN> -1816.04101 -3713.81892 0.00000 -2578.56373 0.00000 DYNA PRESS> 0.00000 -2288.15368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 976400 1952.80000 -3790.78628 2027.57687 -5818.36315 297.16706 DYNA PROP> 21.06502 -3766.67586 2085.55512 24.11042 3432.23053 DYNA INTERN> 646.55117 959.70383 0.00000 373.36982 310.43569 DYNA EXTERN> -1816.04101 -3713.81892 0.00000 -2578.56373 0.00000 DYNA PRESS> 0.00000 -2288.15368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976400 UPDECI: Nonbond update at step 976420 UPDECI: Nonbond update at step 976440 UPDECI: Nonbond update at step 976460 UPDECI: Nonbond update at step 976480 DYNA> 976500 1953.00000 -3790.92640 2046.94203 -5837.86843 300.00527 DYNA PROP> 20.91340 -3770.05295 2104.88047 20.87344 2627.64445 DYNA INTERN> 675.71556 925.10605 0.00000 370.24179 289.73076 DYNA EXTERN> -1807.97322 -3725.68670 0.00000 -2565.00267 0.00000 DYNA PRESS> 0.00000 -1751.76297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976500 UPDECI: Nonbond update at step 976520 UPDECI: Nonbond update at step 976540 UPDECI: Nonbond update at step 976560 UPDECI: Nonbond update at step 976580 DYNA> 976600 1953.20000 -3791.01033 2051.70321 -5842.71354 300.70308 DYNA PROP> 21.32214 -3770.41409 2110.34985 20.59624 2723.50664 DYNA INTERN> 672.24548 926.48543 0.00000 387.16616 306.05539 DYNA EXTERN> -1843.59388 -3708.38847 0.00000 -2582.68365 0.00000 DYNA PRESS> 0.00000 -1815.67110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 976600 1953.20000 -3791.01033 2051.70321 -5842.71354 300.70308 DYNA PROP> 21.32214 -3761.86101 2110.34985 29.14932 2723.50664 DYNA INTERN> 672.24548 926.48543 0.00000 387.16616 306.05539 DYNA EXTERN> -1843.59388 -3708.38847 0.00000 -2582.68365 0.00000 DYNA PRESS> 0.00000 -1815.67110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976600 UPDECI: Nonbond update at step 976620 UPDECI: Nonbond update at step 976640 UPDECI: Nonbond update at step 976660 UPDECI: Nonbond update at step 976680 DYNA> 976700 1953.40000 -3787.61176 1991.00450 -5778.61626 291.80692 DYNA PROP> 21.74696 -3769.83790 2052.20646 17.77386 1777.09652 DYNA INTERN> 692.32508 941.09399 0.00000 377.44905 306.60198 DYNA EXTERN> -1825.31484 -3695.99380 0.00000 -2574.77773 0.00000 DYNA PRESS> 0.00000 -1184.73101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976700 UPDECI: Nonbond update at step 976720 UPDECI: Nonbond update at step 976740 UPDECI: Nonbond update at step 976760 UPDECI: Nonbond update at step 976780 DYNA> 976800 1953.60000 -3787.87988 1995.68046 -5783.56034 292.49224 DYNA PROP> 21.34362 -3768.16208 2055.02122 19.71780 1765.99713 DYNA INTERN> 676.16708 940.71378 0.00000 387.20136 305.96812 DYNA EXTERN> -1835.10747 -3717.23474 0.00000 -2541.26846 0.00000 DYNA PRESS> 0.00000 -1177.33142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 976800 1953.60000 -3787.87988 1995.68046 -5783.56034 292.49224 DYNA PROP> 21.34362 -3767.65467 2055.02122 20.22521 1765.99713 DYNA INTERN> 676.16708 940.71378 0.00000 387.20136 305.96812 DYNA EXTERN> -1835.10747 -3717.23474 0.00000 -2541.26846 0.00000 DYNA PRESS> 0.00000 -1177.33142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976800 UPDECI: Nonbond update at step 976820 UPDECI: Nonbond update at step 976840 UPDECI: Nonbond update at step 976860 UPDECI: Nonbond update at step 976880 DYNA> 976900 1953.80000 -3787.43187 2057.15600 -5844.58788 301.50225 DYNA PROP> 21.34742 -3767.76189 2116.41860 19.66999 2173.04322 DYNA INTERN> 670.01388 941.96307 0.00000 346.75547 294.88071 DYNA EXTERN> -1847.73331 -3714.38456 0.00000 -2536.08314 0.00000 DYNA PRESS> 0.00000 -1448.69548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 976900 UPDECI: Nonbond update at step 976920 UPDECI: Nonbond update at step 976940 UPDECI: Nonbond update at step 976960 UPDECI: Nonbond update at step 976980 DYNA> 977000 1954.00000 -3788.92322 2034.90805 -5823.83126 298.24154 DYNA PROP> 21.24297 -3768.93162 2094.38320 19.99159 947.49858 DYNA INTERN> 666.92101 976.10572 0.00000 368.79998 299.06471 DYNA EXTERN> -1848.01836 -3745.35504 0.00000 -2541.34928 0.00000 DYNA PRESS> 0.00000 -631.66572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1954.00000 -3788.95094 2028.50113 -5817.45207 297.30252 AVER PROP> 21.32705 -3769.28163 2087.51948 19.66931 2082.76824 AVER INTERN> 672.46800 939.36634 0.00000 375.40640 300.33621 AVER EXTERN> -1832.05673 -3715.29493 0.00000 -2557.67736 0.00000 AVER PRESS> 0.00000 -1388.51216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1954.00000 1.59277 25.89303 26.67375 3.79495 FLUC PROP> 0.25224 1.04001 25.16917 1.36089 673.92882 FLUC INTERN> 18.02381 19.87499 0.00000 11.62562 12.24206 FLUC EXTERN> 22.02195 16.94687 0.00000 16.22462 0.00000 FLUC PRESS> 0.00000 449.28588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.59433473E-04 5.59433473E-04 E AT STEP 0 : -3769.5616 -3769.5616 CORR. COEFFICIENT : 0.15528116 0.15528116 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 977000 1954.00000 -3788.92322 2034.90805 -5823.83126 298.24154 DYNA PROP> 21.24297 -3777.82477 2094.38320 11.09844 947.49858 DYNA INTERN> 666.92101 976.10572 0.00000 368.79998 299.06471 DYNA EXTERN> -1848.01836 -3745.35504 0.00000 -2541.34928 0.00000 DYNA PRESS> 0.00000 -631.66572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977000 UPDECI: Nonbond update at step 977020 UPDECI: Nonbond update at step 977040 UPDECI: Nonbond update at step 977060 UPDECI: Nonbond update at step 977080 DYNA> 977100 1954.20000 -3789.71914 2063.88950 -5853.60865 302.48913 DYNA PROP> 21.07744 -3768.87516 2121.86999 20.84399 1747.93953 DYNA INTERN> 653.59648 943.52228 0.00000 374.91138 320.95337 DYNA EXTERN> -1851.36370 -3743.51126 0.00000 -2551.71720 0.00000 DYNA PRESS> 0.00000 -1165.29302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977100 UPDECI: Nonbond update at step 977120 UPDECI: Nonbond update at step 977140 UPDECI: Nonbond update at step 977160 UPDECI: Nonbond update at step 977180 DYNA> 977200 1954.40000 -3787.35520 1994.03009 -5781.38529 292.25035 DYNA PROP> 21.57166 -3768.55700 2054.12933 18.79820 2659.43487 DYNA INTERN> 709.36051 961.03795 0.00000 387.43738 295.58818 DYNA EXTERN> -1824.06057 -3746.84027 0.00000 -2563.90846 0.00000 DYNA PRESS> 0.00000 -1772.95658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 977200 1954.40000 -3787.35520 1994.03009 -5781.38529 292.25035 DYNA PROP> 21.57166 -3767.65597 2054.12933 19.69923 2659.43487 DYNA INTERN> 709.36051 961.03795 0.00000 387.43738 295.58818 DYNA EXTERN> -1824.06057 -3746.84027 0.00000 -2563.90846 0.00000 DYNA PRESS> 0.00000 -1772.95658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977200 UPDECI: Nonbond update at step 977220 UPDECI: Nonbond update at step 977240 UPDECI: Nonbond update at step 977260 UPDECI: Nonbond update at step 977280 DYNA> 977300 1954.60000 -3788.84381 2027.60304 -5816.44685 297.17089 DYNA PROP> 21.42995 -3769.61482 2087.37798 19.22899 1529.90127 DYNA INTERN> 689.72298 953.17935 0.00000 369.25283 294.64408 DYNA EXTERN> -1812.35141 -3728.82282 0.00000 -2582.07185 0.00000 DYNA PRESS> 0.00000 -1019.93418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977300 UPDECI: Nonbond update at step 977320 UPDECI: Nonbond update at step 977340 UPDECI: Nonbond update at step 977360 UPDECI: Nonbond update at step 977380 DYNA> 977400 1954.80000 -3788.07298 2001.63051 -5789.70349 293.36429 DYNA PROP> 21.26633 -3769.72180 2061.50255 18.35118 1991.84212 DYNA INTERN> 669.08924 947.89622 0.00000 379.79249 316.51754 DYNA EXTERN> -1801.21345 -3714.70757 0.00000 -2587.07796 0.00000 DYNA PRESS> 0.00000 -1327.89475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 977400 1954.80000 -3788.07298 2001.63051 -5789.70349 293.36429 DYNA PROP> 21.26633 -3772.56982 2061.50255 15.50316 1991.84212 DYNA INTERN> 669.08924 947.89622 0.00000 379.79249 316.51754 DYNA EXTERN> -1801.21345 -3714.70757 0.00000 -2587.07796 0.00000 DYNA PRESS> 0.00000 -1327.89475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977400 UPDECI: Nonbond update at step 977420 UPDECI: Nonbond update at step 977440 UPDECI: Nonbond update at step 977460 UPDECI: Nonbond update at step 977480 DYNA> 977500 1955.00000 -3790.62437 2054.33061 -5844.95498 301.08816 DYNA PROP> 20.99091 -3769.45366 2111.76296 21.17071 2081.42043 DYNA INTERN> 678.40019 922.26000 0.00000 355.88519 283.38148 DYNA EXTERN> -1797.45133 -3700.83098 0.00000 -2586.59954 0.00000 DYNA PRESS> 0.00000 -1387.61362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977500 UPDECI: Nonbond update at step 977520 UPDECI: Nonbond update at step 977540 UPDECI: Nonbond update at step 977560 UPDECI: Nonbond update at step 977580 DYNA> 977600 1955.20000 -3786.94874 2010.47852 -5797.42727 294.66108 DYNA PROP> 21.44154 -3769.29146 2071.32612 17.65728 1548.30646 DYNA INTERN> 656.56266 973.50749 0.00000 355.79308 297.74664 DYNA EXTERN> -1789.59830 -3718.59097 0.00000 -2572.84787 0.00000 DYNA PRESS> 0.00000 -1032.20430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 977600 1955.20000 -3786.94874 2010.47852 -5797.42727 294.66108 DYNA PROP> 21.44154 -3769.20100 2071.32612 17.74774 1548.30646 DYNA INTERN> 656.56266 973.50749 0.00000 355.79308 297.74664 DYNA EXTERN> -1789.59830 -3718.59097 0.00000 -2572.84787 0.00000 DYNA PRESS> 0.00000 -1032.20430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977600 UPDECI: Nonbond update at step 977620 UPDECI: Nonbond update at step 977640 UPDECI: Nonbond update at step 977660 UPDECI: Nonbond update at step 977680 DYNA> 977700 1955.40000 -3788.95435 2030.52068 -5819.47503 297.59851 DYNA PROP> 21.32613 -3768.94558 2089.32294 20.00877 2932.01042 DYNA INTERN> 685.75330 914.98892 0.00000 389.17720 273.98025 DYNA EXTERN> -1836.26982 -3668.79544 0.00000 -2578.30943 0.00000 DYNA PRESS> 0.00000 -1954.67361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977700 UPDECI: Nonbond update at step 977720 UPDECI: Nonbond update at step 977740 UPDECI: Nonbond update at step 977760 UPDECI: Nonbond update at step 977780 DYNA> 977800 1955.60000 -3789.29251 2038.19337 -5827.48589 298.72304 DYNA PROP> 21.37497 -3768.76371 2096.93097 20.52880 2954.86261 DYNA INTERN> 713.78710 929.60841 0.00000 366.46600 283.01149 DYNA EXTERN> -1825.74671 -3718.23369 0.00000 -2576.37849 0.00000 DYNA PRESS> 0.00000 -1969.90841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 977800 1955.60000 -3789.29251 2038.19337 -5827.48589 298.72304 DYNA PROP> 21.37497 -3764.80977 2096.93097 24.48274 2954.86261 DYNA INTERN> 713.78710 929.60841 0.00000 366.46600 283.01149 DYNA EXTERN> -1825.74671 -3718.23369 0.00000 -2576.37849 0.00000 DYNA PRESS> 0.00000 -1969.90841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977800 UPDECI: Nonbond update at step 977820 UPDECI: Nonbond update at step 977840 UPDECI: Nonbond update at step 977860 UPDECI: Nonbond update at step 977880 DYNA> 977900 1955.80000 -3788.33641 2036.06828 -5824.40468 298.41158 DYNA PROP> 21.11271 -3768.98371 2094.55359 19.35270 1826.92284 DYNA INTERN> 655.73250 947.17552 0.00000 385.24257 314.65527 DYNA EXTERN> -1811.83146 -3737.60693 0.00000 -2577.77215 0.00000 DYNA PRESS> 0.00000 -1217.94856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 977900 UPDECI: Nonbond update at step 977920 UPDECI: Nonbond update at step 977940 UPDECI: Nonbond update at step 977960 UPDECI: Nonbond update at step 977980 DYNA> 978000 1956.00000 -3788.32972 2042.33973 -5830.66944 299.33074 DYNA PROP> 21.08191 -3768.39566 2100.06769 19.93405 1244.35245 DYNA INTERN> 672.56091 908.78913 0.00000 395.79595 303.20300 DYNA EXTERN> -1825.59549 -3719.66741 0.00000 -2565.75553 0.00000 DYNA PRESS> 0.00000 -829.56830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1956.00000 -3788.74550 2035.81382 -5824.55932 298.37429 AVER PROP> 21.30761 -3769.04774 2094.90190 19.69776 2198.23432 AVER INTERN> 674.93156 944.34792 0.00000 369.29707 296.47801 AVER EXTERN> -1811.85172 -3724.72603 0.00000 -2573.03613 0.00000 AVER PRESS> 0.00000 -1465.48954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1956.00000 1.12545 24.16649 24.87346 3.54191 FLUC PROP> 0.21851 0.38520 23.56352 1.15228 653.49486 FLUC INTERN> 17.58198 20.93095 0.00000 11.42786 12.23774 FLUC EXTERN> 17.00167 20.39371 0.00000 13.19535 0.00000 FLUC PRESS> 0.00000 435.66324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.87964217E-04 1.87964217E-04 E AT STEP 0 : -3769.1418 -3769.1418 CORR. COEFFICIENT : 0.14086302 0.14086302 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 978000 1956.00000 -3788.32972 2042.33973 -5830.66944 299.33074 DYNA PROP> 21.08191 -3773.77150 2100.06769 14.55822 1244.35245 DYNA INTERN> 672.56091 908.78913 0.00000 395.79595 303.20300 DYNA EXTERN> -1825.59549 -3719.66741 0.00000 -2565.75553 0.00000 DYNA PRESS> 0.00000 -829.56830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978000 UPDECI: Nonbond update at step 978020 UPDECI: Nonbond update at step 978040 UPDECI: Nonbond update at step 978060 UPDECI: Nonbond update at step 978080 DYNA> 978100 1956.20000 -3787.35676 2033.39550 -5820.75226 298.01985 DYNA PROP> 21.27503 -3768.09812 2091.97970 19.25863 2463.86508 DYNA INTERN> 668.45253 915.56822 0.00000 387.27103 309.94614 DYNA EXTERN> -1829.31189 -3726.91478 0.00000 -2545.76350 0.00000 DYNA PRESS> 0.00000 -1642.57672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978100 UPDECI: Nonbond update at step 978120 UPDECI: Nonbond update at step 978140 UPDECI: Nonbond update at step 978160 UPDECI: Nonbond update at step 978180 DYNA> 978200 1956.40000 -3787.75384 2072.83720 -5860.59103 303.80053 DYNA PROP> 21.07769 -3766.99970 2130.33416 20.75414 1959.30105 DYNA INTERN> 640.46220 928.69734 0.00000 365.48054 317.37242 DYNA EXTERN> -1837.70623 -3729.96506 0.00000 -2544.93224 0.00000 DYNA PRESS> 0.00000 -1306.20070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 978200 1956.40000 -3787.75384 2072.83720 -5860.59103 303.80053 DYNA PROP> 21.07769 -3761.94209 2130.33416 25.81175 1959.30105 DYNA INTERN> 640.46220 928.69734 0.00000 365.48054 317.37242 DYNA EXTERN> -1837.70623 -3729.96506 0.00000 -2544.93224 0.00000 DYNA PRESS> 0.00000 -1306.20070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978200 UPDECI: Nonbond update at step 978220 UPDECI: Nonbond update at step 978240 UPDECI: Nonbond update at step 978260 UPDECI: Nonbond update at step 978280 DYNA> 978300 1956.60000 -3788.98022 2079.44833 -5868.42855 304.76948 DYNA PROP> 20.98647 -3767.75123 2136.23241 21.22899 2699.79771 DYNA INTERN> 680.46796 912.64956 0.00000 399.86883 275.42870 DYNA EXTERN> -1846.38213 -3742.01642 0.00000 -2548.44506 0.00000 DYNA PRESS> 0.00000 -1799.86514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978300 UPDECI: Nonbond update at step 978320 UPDECI: Nonbond update at step 978340 UPDECI: Nonbond update at step 978360 UPDECI: Nonbond update at step 978380 DYNA> 978400 1956.80000 -3788.06357 2089.43295 -5877.49652 306.23285 DYNA PROP> 20.80358 -3766.85148 2145.88752 21.21209 3090.65251 DYNA INTERN> 658.59834 939.74426 0.00000 350.20131 283.41970 DYNA EXTERN> -1822.67916 -3737.21760 0.00000 -2549.56338 0.00000 DYNA PRESS> 0.00000 -2060.43501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 978400 1956.80000 -3788.06357 2089.43295 -5877.49652 306.23285 DYNA PROP> 20.80358 -3768.06838 2145.88752 19.99519 3090.65251 DYNA INTERN> 658.59834 939.74426 0.00000 350.20131 283.41970 DYNA EXTERN> -1822.67916 -3737.21760 0.00000 -2549.56338 0.00000 DYNA PRESS> 0.00000 -2060.43501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978400 UPDECI: Nonbond update at step 978420 UPDECI: Nonbond update at step 978440 UPDECI: Nonbond update at step 978460 UPDECI: Nonbond update at step 978480 DYNA> 978500 1957.00000 -3785.56042 2022.32410 -5807.88452 296.39720 DYNA PROP> 21.40010 -3767.13935 2081.67164 18.42107 3217.27074 DYNA INTERN> 688.13752 963.10249 0.00000 376.13859 281.62283 DYNA EXTERN> -1846.78226 -3713.26143 0.00000 -2556.84227 0.00000 DYNA PRESS> 0.00000 -2144.84716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978500 UPDECI: Nonbond update at step 978520 UPDECI: Nonbond update at step 978540 UPDECI: Nonbond update at step 978560 UPDECI: Nonbond update at step 978580 DYNA> 978600 1957.20000 -3785.13111 2019.34168 -5804.47279 295.96009 DYNA PROP> 21.09998 -3766.28326 2077.44386 18.84785 -327.95478 DYNA INTERN> 648.50976 947.76523 0.00000 378.19059 309.32419 DYNA EXTERN> -1803.87858 -3742.14180 0.00000 -2542.24218 0.00000 DYNA PRESS> 0.00000 218.63652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 978600 1957.20000 -3785.13111 2019.34168 -5804.47279 295.96009 DYNA PROP> 21.09998 -3768.23048 2077.44386 16.90063 -327.95478 DYNA INTERN> 648.50976 947.76523 0.00000 378.19059 309.32419 DYNA EXTERN> -1803.87858 -3742.14180 0.00000 -2542.24218 0.00000 DYNA PRESS> 0.00000 218.63652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978600 UPDECI: Nonbond update at step 978620 UPDECI: Nonbond update at step 978640 UPDECI: Nonbond update at step 978660 UPDECI: Nonbond update at step 978680 DYNA> 978700 1957.40000 -3784.44174 2017.89761 -5802.33936 295.74844 DYNA PROP> 21.13827 -3765.84495 2075.74413 18.59679 3106.73191 DYNA INTERN> 676.16173 906.31824 0.00000 392.56053 307.88971 DYNA EXTERN> -1851.73273 -3680.61377 0.00000 -2552.92306 0.00000 DYNA PRESS> 0.00000 -2071.15461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978700 UPDECI: Nonbond update at step 978720 UPDECI: Nonbond update at step 978740 UPDECI: Nonbond update at step 978760 UPDECI: Nonbond update at step 978780 DYNA> 978800 1957.60000 -3784.84972 2018.85586 -5803.70558 295.88888 DYNA PROP> 21.05842 -3765.25548 2075.98145 19.59425 1783.97777 DYNA INTERN> 674.63111 943.08152 0.00000 360.40540 313.99988 DYNA EXTERN> -1832.86369 -3735.93777 0.00000 -2527.02203 0.00000 DYNA PRESS> 0.00000 -1189.31851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 978800 1957.60000 -3784.84972 2018.85586 -5803.70558 295.88888 DYNA PROP> 21.05842 -3768.51540 2075.98145 16.33432 1783.97777 DYNA INTERN> 674.63111 943.08152 0.00000 360.40540 313.99988 DYNA EXTERN> -1832.86369 -3735.93777 0.00000 -2527.02203 0.00000 DYNA PRESS> 0.00000 -1189.31851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978800 UPDECI: Nonbond update at step 978820 UPDECI: Nonbond update at step 978840 UPDECI: Nonbond update at step 978860 UPDECI: Nonbond update at step 978880 DYNA> 978900 1957.80000 -3784.64869 2031.59800 -5816.24669 297.75641 DYNA PROP> 21.08999 -3765.13464 2089.34224 19.51404 1301.92543 DYNA INTERN> 644.06655 962.66962 0.00000 376.54631 299.60524 DYNA EXTERN> -1834.61990 -3736.02295 0.00000 -2528.49155 0.00000 DYNA PRESS> 0.00000 -867.95028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 978900 UPDECI: Nonbond update at step 978920 UPDECI: Nonbond update at step 978940 UPDECI: Nonbond update at step 978960 UPDECI: Nonbond update at step 978980 DYNA> 979000 1958.00000 -3782.68317 2016.80557 -5799.48874 295.58839 DYNA PROP> 21.65063 -3764.86434 2075.98459 17.81883 1263.50314 DYNA INTERN> 694.46318 904.36696 0.00000 391.21294 304.70555 DYNA EXTERN> -1836.99883 -3717.26094 0.00000 -2539.97760 0.00000 DYNA PRESS> 0.00000 -842.33543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1958.00000 -3785.95221 2036.84246 -5822.79467 298.52505 AVER PROP> 21.18268 -3766.60825 2094.87600 19.34396 1961.50454 AVER INTERN> 668.55292 944.16062 0.00000 373.91565 299.35674 AVER EXTERN> -1835.03131 -3728.75348 0.00000 -2544.99582 0.00000 AVER PRESS> 0.00000 -1307.66970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1958.00000 1.56906 23.98692 24.69513 3.51559 FLUC PROP> 0.21223 1.06531 23.35647 1.14170 813.10821 FLUC INTERN> 18.87062 19.55494 0.00000 12.02411 12.14900 FLUC EXTERN> 19.49085 21.87622 0.00000 10.86100 0.00000 FLUC PRESS> 0.00000 542.07214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.55655740E-03 3.55655740E-03 E AT STEP 0 : -3768.3883 -3768.3883 CORR. COEFFICIENT : 0.96374812 0.96374812 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 979000 1958.00000 -3782.68317 2016.80557 -5799.48874 295.58839 DYNA PROP> 21.65063 -3762.19874 2075.98459 20.48443 1263.50314 DYNA INTERN> 694.46318 904.36696 0.00000 391.21294 304.70555 DYNA EXTERN> -1836.99883 -3717.26094 0.00000 -2539.97760 0.00000 DYNA PRESS> 0.00000 -842.33543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979000 UPDECI: Nonbond update at step 979020 UPDECI: Nonbond update at step 979040 UPDECI: Nonbond update at step 979060 UPDECI: Nonbond update at step 979080 DYNA> 979100 1958.20000 -3784.13934 2010.74151 -5794.88085 294.69962 DYNA PROP> 21.30783 -3764.29750 2068.50011 19.84184 1809.84792 DYNA INTERN> 678.55777 923.09830 0.00000 397.19671 312.87698 DYNA EXTERN> -1832.86973 -3731.05632 0.00000 -2542.68456 0.00000 DYNA PRESS> 0.00000 -1206.56528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979100 UPDECI: Nonbond update at step 979120 UPDECI: Nonbond update at step 979140 UPDECI: Nonbond update at step 979160 UPDECI: Nonbond update at step 979180 DYNA> 979200 1958.40000 -3784.36351 2065.05780 -5849.42131 302.66036 DYNA PROP> 21.12689 -3764.64566 2123.17096 19.71785 1976.22062 DYNA INTERN> 669.29959 928.98942 0.00000 396.03670 299.20170 DYNA EXTERN> -1851.56622 -3742.73764 0.00000 -2548.64486 0.00000 DYNA PRESS> 0.00000 -1317.48041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 979200 1958.40000 -3784.36351 2065.05780 -5849.42131 302.66036 DYNA PROP> 21.12689 -3765.46520 2123.17096 18.89831 1976.22062 DYNA INTERN> 669.29959 928.98942 0.00000 396.03670 299.20170 DYNA EXTERN> -1851.56622 -3742.73764 0.00000 -2548.64486 0.00000 DYNA PRESS> 0.00000 -1317.48041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979200 UPDECI: Nonbond update at step 979220 UPDECI: Nonbond update at step 979240 UPDECI: Nonbond update at step 979260 UPDECI: Nonbond update at step 979280 DYNA> 979300 1958.60000 -3783.95116 2047.65145 -5831.60261 300.10924 DYNA PROP> 21.39666 -3764.57292 2106.23910 19.37824 3180.19084 DYNA INTERN> 675.78721 926.19566 0.00000 386.72910 277.85403 DYNA EXTERN> -1849.26392 -3693.33715 0.00000 -2555.56754 0.00000 DYNA PRESS> 0.00000 -2120.12723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979300 UPDECI: Nonbond update at step 979320 UPDECI: Nonbond update at step 979340 UPDECI: Nonbond update at step 979360 UPDECI: Nonbond update at step 979380 DYNA> 979400 1958.80000 -3782.78130 2044.15664 -5826.93794 299.59703 DYNA PROP> 21.40775 -3764.71678 2103.94224 18.06452 1900.10360 DYNA INTERN> 658.72121 947.24944 0.00000 387.78869 294.97606 DYNA EXTERN> -1831.13466 -3731.84062 0.00000 -2552.69806 0.00000 DYNA PRESS> 0.00000 -1266.73573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 979400 1958.80000 -3782.78130 2044.15664 -5826.93794 299.59703 DYNA PROP> 21.40775 -3768.52427 2103.94224 14.25704 1900.10360 DYNA INTERN> 658.72121 947.24944 0.00000 387.78869 294.97606 DYNA EXTERN> -1831.13466 -3731.84062 0.00000 -2552.69806 0.00000 DYNA PRESS> 0.00000 -1266.73573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979400 UPDECI: Nonbond update at step 979420 UPDECI: Nonbond update at step 979440 UPDECI: Nonbond update at step 979460 UPDECI: Nonbond update at step 979480 DYNA> 979500 1959.00000 -3785.09079 2051.53050 -5836.62128 300.67777 DYNA PROP> 21.17245 -3764.59786 2108.85303 20.49293 3434.18138 DYNA INTERN> 665.10129 927.67183 0.00000 375.64626 298.41775 DYNA EXTERN> -1853.49876 -3703.71838 0.00000 -2546.24127 0.00000 DYNA PRESS> 0.00000 -2289.45426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979500 UPDECI: Nonbond update at step 979520 UPDECI: Nonbond update at step 979540 UPDECI: Nonbond update at step 979560 UPDECI: Nonbond update at step 979580 DYNA> 979600 1959.20000 -3783.77129 2012.11209 -5795.88338 294.90050 DYNA PROP> 21.31959 -3764.58518 2070.57427 19.18611 2642.00242 DYNA INTERN> 664.93705 951.35560 0.00000 381.89205 319.72100 DYNA EXTERN> -1836.30900 -3738.09412 0.00000 -2539.38596 0.00000 DYNA PRESS> 0.00000 -1761.33494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 979600 1959.20000 -3783.77129 2012.11209 -5795.88338 294.90050 DYNA PROP> 21.31959 -3757.27959 2070.57427 26.49170 2642.00242 DYNA INTERN> 664.93705 951.35560 0.00000 381.89205 319.72100 DYNA EXTERN> -1836.30900 -3738.09412 0.00000 -2539.38596 0.00000 DYNA PRESS> 0.00000 -1761.33494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979600 UPDECI: Nonbond update at step 979620 UPDECI: Nonbond update at step 979640 UPDECI: Nonbond update at step 979660 UPDECI: Nonbond update at step 979680 DYNA> 979700 1959.40000 -3783.61887 2016.23412 -5799.85299 295.50463 DYNA PROP> 21.10966 -3764.20621 2073.59917 19.41265 1361.39740 DYNA INTERN> 669.53856 957.95217 0.00000 350.02848 287.53942 DYNA EXTERN> -1847.41782 -3691.25314 0.00000 -2526.24065 0.00000 DYNA PRESS> 0.00000 -907.59827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979700 UPDECI: Nonbond update at step 979720 UPDECI: Nonbond update at step 979740 UPDECI: Nonbond update at step 979760 UPDECI: Nonbond update at step 979780 DYNA> 979800 1959.60000 -3780.99852 2044.49342 -5825.49194 299.64639 DYNA PROP> 21.32769 -3763.86306 2103.73778 17.13546 2053.27773 DYNA INTERN> 649.46496 975.60109 0.00000 362.41302 295.91055 DYNA EXTERN> -1858.39340 -3732.13015 0.00000 -2518.35800 0.00000 DYNA PRESS> 0.00000 -1368.85182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 979800 1959.60000 -3780.99852 2044.49342 -5825.49194 299.64639 DYNA PROP> 21.32769 -3762.94883 2103.73778 18.04969 2053.27773 DYNA INTERN> 649.46496 975.60109 0.00000 362.41302 295.91055 DYNA EXTERN> -1858.39340 -3732.13015 0.00000 -2518.35800 0.00000 DYNA PRESS> 0.00000 -1368.85182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979800 UPDECI: Nonbond update at step 979820 UPDECI: Nonbond update at step 979840 UPDECI: Nonbond update at step 979860 UPDECI: Nonbond update at step 979880 DYNA> 979900 1959.80000 -3784.43520 2093.69347 -5878.12867 306.85728 DYNA PROP> 20.84438 -3763.88542 2149.99811 20.54978 699.08135 DYNA INTERN> 633.09700 905.33445 0.00000 359.77542 309.17174 DYNA EXTERN> -1838.44808 -3724.04998 0.00000 -2523.00922 0.00000 DYNA PRESS> 0.00000 -466.05423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 979900 UPDECI: Nonbond update at step 979920 UPDECI: Nonbond update at step 979940 UPDECI: Nonbond update at step 979960 UPDECI: Nonbond update at step 979980 DYNA> 980000 1960.00000 -3782.09022 2035.09658 -5817.18679 298.26917 DYNA PROP> 21.35181 -3763.44008 2093.11970 18.65014 2139.46659 DYNA INTERN> 707.37877 889.67396 0.00000 391.04924 301.20937 DYNA EXTERN> -1860.20319 -3717.50951 0.00000 -2528.78543 0.00000 DYNA PRESS> 0.00000 -1426.31106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1960.00000 -3783.63032 2037.02386 -5820.65418 298.55163 AVER PROP> 21.18071 -3764.27963 2095.07371 19.35069 2093.40405 AVER INTERN> 666.60770 944.42604 0.00000 376.94081 299.71619 AVER EXTERN> -1843.13898 -3725.94277 0.00000 -2539.26317 0.00000 AVER PRESS> 0.00000 -1395.60270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1960.00000 1.27416 25.50291 26.08458 3.73777 FLUC PROP> 0.23664 0.44414 24.79187 1.27296 678.87371 FLUC INTERN> 16.48365 21.96166 0.00000 15.11858 12.11211 FLUC EXTERN> 18.47446 19.00519 0.00000 12.57849 0.00000 FLUC PRESS> 0.00000 452.58248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03882754E-03 1.03882754E-03 E AT STEP 0 : -3764.7996 -3764.7996 CORR. COEFFICIENT : 0.67520587 0.67520587 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 980000 1960.00000 -3782.09022 2035.09658 -5817.18679 298.26917 DYNA PROP> 21.35181 -3760.33923 2093.11970 21.75098 2139.46659 DYNA INTERN> 707.37877 889.67396 0.00000 391.04924 301.20937 DYNA EXTERN> -1860.20319 -3717.50951 0.00000 -2528.78543 0.00000 DYNA PRESS> 0.00000 -1426.31106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980000 UPDECI: Nonbond update at step 980020 UPDECI: Nonbond update at step 980040 UPDECI: Nonbond update at step 980060 UPDECI: Nonbond update at step 980080 DYNA> 980100 1960.20000 -3785.60365 2042.28748 -5827.89113 299.32308 DYNA PROP> 20.75145 -3764.68271 2098.55766 20.92094 2789.74840 DYNA INTERN> 640.20304 960.91115 0.00000 395.96391 291.03061 DYNA EXTERN> -1861.60740 -3697.02461 0.00000 -2557.36784 0.00000 DYNA PRESS> 0.00000 -1859.83226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980100 UPDECI: Nonbond update at step 980120 UPDECI: Nonbond update at step 980140 UPDECI: Nonbond update at step 980160 UPDECI: Nonbond update at step 980180 DYNA> 980200 1960.40000 -3784.99838 2063.51935 -5848.51774 302.43488 DYNA PROP> 21.01815 -3765.49520 2120.38239 19.50319 2633.85879 DYNA INTERN> 664.27595 900.49197 0.00000 357.70875 311.21575 DYNA EXTERN> -1820.80465 -3686.51506 0.00000 -2574.89045 0.00000 DYNA PRESS> 0.00000 -1755.90586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 980200 1960.40000 -3784.99838 2063.51935 -5848.51774 302.43488 DYNA PROP> 21.01815 -3771.38582 2120.38239 13.61256 2633.85879 DYNA INTERN> 664.27595 900.49197 0.00000 357.70875 311.21575 DYNA EXTERN> -1820.80465 -3686.51506 0.00000 -2574.89045 0.00000 DYNA PRESS> 0.00000 -1755.90586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980200 UPDECI: Nonbond update at step 980220 UPDECI: Nonbond update at step 980240 UPDECI: Nonbond update at step 980260 UPDECI: Nonbond update at step 980280 DYNA> 980300 1960.60000 -3785.26689 1995.57796 -5780.84485 292.47721 DYNA PROP> 21.12350 -3765.46961 2052.85589 19.79728 2575.09591 DYNA INTERN> 685.78683 939.53388 0.00000 363.18215 314.31954 DYNA EXTERN> -1840.48821 -3653.94905 0.00000 -2589.22998 0.00000 DYNA PRESS> 0.00000 -1716.73061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980300 UPDECI: Nonbond update at step 980320 UPDECI: Nonbond update at step 980340 UPDECI: Nonbond update at step 980360 UPDECI: Nonbond update at step 980380 DYNA> 980400 1960.80000 -3784.90756 2001.28413 -5786.19168 293.31352 DYNA PROP> 21.27107 -3766.00126 2059.39845 18.90630 2398.34573 DYNA INTERN> 696.70687 945.40638 0.00000 366.66630 298.76755 DYNA EXTERN> -1807.46373 -3715.37386 0.00000 -2570.90119 0.00000 DYNA PRESS> 0.00000 -1598.89715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 980400 1960.80000 -3784.90756 2001.28413 -5786.19168 293.31352 DYNA PROP> 21.27107 -3766.81281 2059.39845 18.09474 2398.34573 DYNA INTERN> 696.70687 945.40638 0.00000 366.66630 298.76755 DYNA EXTERN> -1807.46373 -3715.37386 0.00000 -2570.90119 0.00000 DYNA PRESS> 0.00000 -1598.89715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980400 UPDECI: Nonbond update at step 980420 UPDECI: Nonbond update at step 980440 UPDECI: Nonbond update at step 980460 UPDECI: Nonbond update at step 980480 DYNA> 980500 1961.00000 -3784.77314 2040.69700 -5825.47014 299.08998 DYNA PROP> 20.99596 -3765.00188 2098.23110 19.77126 2369.02319 DYNA INTERN> 645.23429 927.97098 0.00000 382.99358 324.96315 DYNA EXTERN> -1825.82442 -3708.22482 0.00000 -2572.58291 0.00000 DYNA PRESS> 0.00000 -1579.34880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980500 UPDECI: Nonbond update at step 980520 UPDECI: Nonbond update at step 980540 UPDECI: Nonbond update at step 980560 UPDECI: Nonbond update at step 980580 DYNA> 980600 1961.20000 -3785.25053 2067.43984 -5852.69037 303.00948 DYNA PROP> 21.08068 -3764.86662 2124.00312 20.38391 2373.97234 DYNA INTERN> 685.92016 893.62425 0.00000 375.95231 301.05889 DYNA EXTERN> -1806.29093 -3738.68525 0.00000 -2564.26980 0.00000 DYNA PRESS> 0.00000 -1582.64823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 980600 1961.20000 -3785.25053 2067.43984 -5852.69037 303.00948 DYNA PROP> 21.08068 -3767.58938 2124.00312 17.66115 2373.97234 DYNA INTERN> 685.92016 893.62425 0.00000 375.95231 301.05889 DYNA EXTERN> -1806.29093 -3738.68525 0.00000 -2564.26980 0.00000 DYNA PRESS> 0.00000 -1582.64823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980600 UPDECI: Nonbond update at step 980620 UPDECI: Nonbond update at step 980640 UPDECI: Nonbond update at step 980660 UPDECI: Nonbond update at step 980680 DYNA> 980700 1961.40000 -3785.26831 2014.28590 -5799.55421 295.21910 DYNA PROP> 20.99430 -3764.68978 2070.59465 20.57853 2410.44158 DYNA INTERN> 648.93516 930.73736 0.00000 386.48958 326.39219 DYNA EXTERN> -1827.38586 -3705.01273 0.00000 -2559.70991 0.00000 DYNA PRESS> 0.00000 -1606.96106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980700 UPDECI: Nonbond update at step 980720 UPDECI: Nonbond update at step 980740 UPDECI: Nonbond update at step 980760 UPDECI: Nonbond update at step 980780 DYNA> 980800 1961.60000 -3784.65431 2044.02196 -5828.67626 299.57729 DYNA PROP> 21.18638 -3764.62697 2101.19742 20.02733 2248.62322 DYNA INTERN> 656.38195 926.52955 0.00000 357.90062 314.14018 DYNA EXTERN> -1829.69261 -3700.17842 0.00000 -2553.75752 0.00000 DYNA PRESS> 0.00000 -1499.08215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 980800 1961.60000 -3784.65431 2044.02196 -5828.67626 299.57729 DYNA PROP> 21.18638 -3768.00201 2101.19742 16.65230 2248.62322 DYNA INTERN> 656.38195 926.52955 0.00000 357.90062 314.14018 DYNA EXTERN> -1829.69261 -3700.17842 0.00000 -2553.75752 0.00000 DYNA PRESS> 0.00000 -1499.08215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980800 UPDECI: Nonbond update at step 980820 UPDECI: Nonbond update at step 980840 UPDECI: Nonbond update at step 980860 UPDECI: Nonbond update at step 980880 DYNA> 980900 1961.80000 -3784.42783 2000.93337 -5785.36120 293.26212 DYNA PROP> 21.26502 -3764.51348 2058.80696 19.91435 2287.23150 DYNA INTERN> 661.35948 979.34887 0.00000 372.30643 310.14117 DYNA EXTERN> -1870.34341 -3690.18017 0.00000 -2547.99356 0.00000 DYNA PRESS> 0.00000 -1524.82100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 980900 UPDECI: Nonbond update at step 980920 UPDECI: Nonbond update at step 980940 UPDECI: Nonbond update at step 980960 UPDECI: Nonbond update at step 980980 DYNA> 981000 1962.00000 -3784.30833 2031.60203 -5815.91036 297.75700 DYNA PROP> 21.17470 -3764.15153 2089.22331 20.15680 2316.37633 DYNA INTERN> 666.36731 996.73320 0.00000 349.95079 300.16534 DYNA EXTERN> -1857.86388 -3715.28108 0.00000 -2555.98204 0.00000 DYNA PRESS> 0.00000 -1544.25089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1962.00000 -3784.19477 2029.33109 -5813.52586 297.42416 AVER PROP> 21.15506 -3764.92194 2087.14562 19.27282 2106.46828 AVER INTERN> 667.89078 936.96068 0.00000 373.46263 302.92917 AVER EXTERN> -1828.95159 -3703.81798 0.00000 -2561.99954 0.00000 AVER PRESS> 0.00000 -1404.31219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1962.00000 1.07879 22.90542 23.34138 3.35708 FLUC PROP> 0.19054 0.59797 22.38069 0.99696 700.11516 FLUC INTERN> 17.46100 21.58576 0.00000 12.09991 11.28845 FLUC EXTERN> 19.83634 22.33105 0.00000 14.63885 0.00000 FLUC PRESS> 0.00000 466.74344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.78031715E-04 5.78031715E-04 E AT STEP 0 : -3765.2112 -3765.2112 CORR. COEFFICIENT : 0.27905188 0.27905188 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 981000 1962.00000 -3784.30833 2031.60203 -5815.91036 297.75700 DYNA PROP> 21.17470 -3761.36839 2089.22331 22.93993 2316.37633 DYNA INTERN> 666.36731 996.73320 0.00000 349.95079 300.16534 DYNA EXTERN> -1857.86388 -3715.28108 0.00000 -2555.98204 0.00000 DYNA PRESS> 0.00000 -1544.25089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981000 UPDECI: Nonbond update at step 981020 UPDECI: Nonbond update at step 981040 UPDECI: Nonbond update at step 981060 UPDECI: Nonbond update at step 981080 DYNA> 981100 1962.20000 -3782.82671 2022.92574 -5805.75245 296.48538 DYNA PROP> 21.33001 -3764.25438 2081.95589 18.57233 2936.85396 DYNA INTERN> 674.48753 938.88670 0.00000 379.88810 324.95917 DYNA EXTERN> -1836.21979 -3718.83329 0.00000 -2568.92086 0.00000 DYNA PRESS> 0.00000 -1957.90264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981100 UPDECI: Nonbond update at step 981120 UPDECI: Nonbond update at step 981140 UPDECI: Nonbond update at step 981160 UPDECI: Nonbond update at step 981180 DYNA> 981200 1962.40000 -3781.80589 2006.22796 -5788.03386 294.03811 DYNA PROP> 21.53847 -3764.38588 2066.14811 17.42001 1189.20948 DYNA INTERN> 664.00685 941.79810 0.00000 355.43076 296.86032 DYNA EXTERN> -1783.46868 -3704.13013 0.00000 -2558.53109 0.00000 DYNA PRESS> 0.00000 -792.80632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 981200 1962.40000 -3781.80589 2006.22796 -5788.03386 294.03811 DYNA PROP> 21.53847 -3759.87303 2066.14811 21.93286 1189.20948 DYNA INTERN> 664.00685 941.79810 0.00000 355.43076 296.86032 DYNA EXTERN> -1783.46868 -3704.13013 0.00000 -2558.53109 0.00000 DYNA PRESS> 0.00000 -792.80632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981200 UPDECI: Nonbond update at step 981220 UPDECI: Nonbond update at step 981240 UPDECI: Nonbond update at step 981260 UPDECI: Nonbond update at step 981280 DYNA> 981300 1962.60000 -3785.18738 2040.28515 -5825.47253 299.02962 DYNA PROP> 20.94346 -3763.91217 2097.29952 21.27522 2575.61155 DYNA INTERN> 680.49837 887.42033 0.00000 377.73456 293.36713 DYNA EXTERN> -1778.09743 -3716.52159 0.00000 -2569.87389 0.00000 DYNA PRESS> 0.00000 -1717.07437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981300 UPDECI: Nonbond update at step 981320 UPDECI: Nonbond update at step 981340 UPDECI: Nonbond update at step 981360 UPDECI: Nonbond update at step 981380 DYNA> 981400 1962.80000 -3784.31570 2060.13426 -5844.44996 301.93876 DYNA PROP> 21.03288 -3763.64115 2117.34215 20.67455 2784.39125 DYNA INTERN> 655.05363 945.06103 0.00000 365.73672 292.35775 DYNA EXTERN> -1813.47396 -3698.56960 0.00000 -2590.61552 0.00000 DYNA PRESS> 0.00000 -1856.26083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 981400 1962.80000 -3784.31570 2060.13426 -5844.44996 301.93876 DYNA PROP> 21.03288 -3768.34016 2117.34215 15.97554 2784.39125 DYNA INTERN> 655.05363 945.06103 0.00000 365.73672 292.35775 DYNA EXTERN> -1813.47396 -3698.56960 0.00000 -2590.61552 0.00000 DYNA PRESS> 0.00000 -1856.26083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981400 UPDECI: Nonbond update at step 981420 UPDECI: Nonbond update at step 981440 UPDECI: Nonbond update at step 981460 UPDECI: Nonbond update at step 981480 DYNA> 981500 1963.00000 -3782.61568 1999.83839 -5782.45407 293.10163 DYNA PROP> 21.16679 -3763.25094 2057.31834 19.36474 2504.07706 DYNA INTERN> 699.36764 929.97480 0.00000 364.58289 316.54819 DYNA EXTERN> -1817.94965 -3692.64035 0.00000 -2582.33759 0.00000 DYNA PRESS> 0.00000 -1669.38471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981500 UPDECI: Nonbond update at step 981520 UPDECI: Nonbond update at step 981540 UPDECI: Nonbond update at step 981560 UPDECI: Nonbond update at step 981580 DYNA> 981600 1963.20000 -3782.99224 2046.67240 -5829.66463 299.96575 DYNA PROP> 21.25064 -3763.78813 2105.55636 19.20411 2801.92966 DYNA INTERN> 669.29523 932.74229 0.00000 363.51276 283.74633 DYNA EXTERN> -1800.12705 -3696.94656 0.00000 -2581.88763 0.00000 DYNA PRESS> 0.00000 -1867.95310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 981600 1963.20000 -3782.99224 2046.67240 -5829.66463 299.96575 DYNA PROP> 21.25064 -3764.68995 2105.55636 18.30229 2801.92966 DYNA INTERN> 669.29523 932.74229 0.00000 363.51276 283.74633 DYNA EXTERN> -1800.12705 -3696.94656 0.00000 -2581.88763 0.00000 DYNA PRESS> 0.00000 -1867.95310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981600 UPDECI: Nonbond update at step 981620 UPDECI: Nonbond update at step 981640 UPDECI: Nonbond update at step 981660 UPDECI: Nonbond update at step 981680 DYNA> 981700 1963.40000 -3781.89501 2025.93575 -5807.83076 296.92653 DYNA PROP> 21.72646 -3764.83998 2086.81710 17.05503 1997.53821 DYNA INTERN> 691.95217 916.11189 0.00000 367.68882 303.46455 DYNA EXTERN> -1810.76523 -3700.46306 0.00000 -2575.81990 0.00000 DYNA PRESS> 0.00000 -1331.69214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981700 UPDECI: Nonbond update at step 981720 UPDECI: Nonbond update at step 981740 UPDECI: Nonbond update at step 981760 UPDECI: Nonbond update at step 981780 DYNA> 981800 1963.60000 -3783.29854 2048.23843 -5831.53697 300.19527 DYNA PROP> 21.38856 -3763.71265 2107.20878 19.58589 853.02648 DYNA INTERN> 652.15259 917.93083 0.00000 371.12215 304.65875 DYNA EXTERN> -1785.20592 -3730.55866 0.00000 -2561.63673 0.00000 DYNA PRESS> 0.00000 -568.68432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 981800 1963.60000 -3783.29854 2048.23843 -5831.53697 300.19527 DYNA PROP> 21.38856 -3759.35229 2107.20878 23.94624 853.02648 DYNA INTERN> 652.15259 917.93083 0.00000 371.12215 304.65875 DYNA EXTERN> -1785.20592 -3730.55866 0.00000 -2561.63673 0.00000 DYNA PRESS> 0.00000 -568.68432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981800 UPDECI: Nonbond update at step 981820 UPDECI: Nonbond update at step 981840 UPDECI: Nonbond update at step 981860 UPDECI: Nonbond update at step 981880 DYNA> 981900 1963.80000 -3782.02264 1996.57632 -5778.59896 292.62354 DYNA PROP> 21.49813 -3763.69840 2056.06423 18.32423 2224.87026 DYNA INTERN> 678.69867 931.42948 0.00000 402.02088 302.80815 DYNA EXTERN> -1835.85589 -3702.96891 0.00000 -2554.73134 0.00000 DYNA PRESS> 0.00000 -1483.24684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 981900 UPDECI: Nonbond update at step 981920 UPDECI: Nonbond update at step 981940 UPDECI: Nonbond update at step 981960 UPDECI: Nonbond update at step 981980 DYNA> 982000 1964.00000 -3785.37455 2111.79674 -5897.17130 309.51055 DYNA PROP> 20.88049 -3763.25394 2167.99482 22.12062 3194.37891 DYNA INTERN> 661.40083 917.89099 0.00000 367.97458 292.77439 DYNA EXTERN> -1842.97862 -3730.05269 0.00000 -2564.18076 0.00000 DYNA PRESS> 0.00000 -2129.58594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1964.00000 -3783.39937 2033.51414 -5816.91350 298.03724 AVER PROP> 21.24909 -3763.94833 2091.86665 19.45104 2134.98081 AVER INTERN> 669.44195 930.81638 0.00000 367.37905 306.50497 AVER EXTERN> -1816.52983 -3702.67144 0.00000 -2571.85459 0.00000 AVER PRESS> 0.00000 -1423.32054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1964.00000 1.12591 26.53083 27.28410 3.88843 FLUC PROP> 0.21064 0.41470 25.98864 1.12734 778.28617 FLUC INTERN> 18.78097 21.24684 0.00000 13.30266 12.24768 FLUC EXTERN> 21.46839 17.79098 0.00000 11.90221 0.00000 FLUC PRESS> 0.00000 518.85744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.55555736E-04 4.55555736E-04 E AT STEP 0 : -3764.1763 -3764.1763 CORR. COEFFICIENT : 0.31711288 0.31711288 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 982000 1964.00000 -3785.37455 2111.79674 -5897.17130 309.51055 DYNA PROP> 20.88049 -3764.78785 2167.99482 20.58671 3194.37891 DYNA INTERN> 661.40083 917.89099 0.00000 367.97458 292.77439 DYNA EXTERN> -1842.97862 -3730.05269 0.00000 -2564.18076 0.00000 DYNA PRESS> 0.00000 -2129.58594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982000 UPDECI: Nonbond update at step 982020 UPDECI: Nonbond update at step 982040 UPDECI: Nonbond update at step 982060 UPDECI: Nonbond update at step 982080 DYNA> 982100 1964.20000 -3781.64386 2043.45794 -5825.10181 299.49463 DYNA PROP> 21.48485 -3763.45090 2102.32256 18.19297 2426.43225 DYNA INTERN> 678.85745 923.74054 0.00000 373.08138 306.28009 DYNA EXTERN> -1854.51749 -3690.06383 0.00000 -2562.47995 0.00000 DYNA PRESS> 0.00000 -1617.62150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982100 UPDECI: Nonbond update at step 982120 UPDECI: Nonbond update at step 982140 UPDECI: Nonbond update at step 982160 UPDECI: Nonbond update at step 982180 DYNA> 982200 1964.40000 -3781.59078 2050.13927 -5831.73005 300.47386 DYNA PROP> 21.16478 -3762.68089 2108.32821 18.90989 3058.96996 DYNA INTERN> 625.37521 958.98492 0.00000 369.97240 330.98806 DYNA EXTERN> -1851.48287 -3708.24900 0.00000 -2557.31876 0.00000 DYNA PRESS> 0.00000 -2039.31330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 982200 1964.40000 -3781.59078 2050.13927 -5831.73005 300.47386 DYNA PROP> 21.16478 -3759.05619 2108.32821 22.53458 3058.96996 DYNA INTERN> 625.37521 958.98492 0.00000 369.97240 330.98806 DYNA EXTERN> -1851.48287 -3708.24900 0.00000 -2557.31876 0.00000 DYNA PRESS> 0.00000 -2039.31330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982200 UPDECI: Nonbond update at step 982220 UPDECI: Nonbond update at step 982240 UPDECI: Nonbond update at step 982260 UPDECI: Nonbond update at step 982280 DYNA> 982300 1964.60000 -3781.87395 2019.81969 -5801.69364 296.03015 DYNA PROP> 21.19432 -3763.79611 2078.13592 18.07784 1630.44783 DYNA INTERN> 673.22474 930.87416 0.00000 374.08347 316.37399 DYNA EXTERN> -1831.92717 -3714.84652 0.00000 -2549.47631 0.00000 DYNA PRESS> 0.00000 -1086.96522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982300 UPDECI: Nonbond update at step 982320 UPDECI: Nonbond update at step 982340 UPDECI: Nonbond update at step 982360 UPDECI: Nonbond update at step 982380 DYNA> 982400 1964.80000 -3783.10099 2056.16658 -5839.26757 301.35724 DYNA PROP> 20.81381 -3762.62728 2112.99484 20.47371 1078.49964 DYNA INTERN> 638.53456 912.00533 0.00000 382.50296 319.14056 DYNA EXTERN> -1843.27677 -3697.55764 0.00000 -2550.61657 0.00000 DYNA PRESS> 0.00000 -718.99976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 982400 1964.80000 -3783.10099 2056.16658 -5839.26757 301.35724 DYNA PROP> 20.81381 -3767.01906 2112.99484 16.08192 1078.49964 DYNA INTERN> 638.53456 912.00533 0.00000 382.50296 319.14056 DYNA EXTERN> -1843.27677 -3697.55764 0.00000 -2550.61657 0.00000 DYNA PRESS> 0.00000 -718.99976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982400 UPDECI: Nonbond update at step 982420 UPDECI: Nonbond update at step 982440 UPDECI: Nonbond update at step 982460 UPDECI: Nonbond update at step 982480 DYNA> 982500 1965.00000 -3781.57468 2059.22927 -5840.80396 301.80612 DYNA PROP> 21.07501 -3761.87016 2117.12621 19.70452 3164.22465 DYNA INTERN> 674.71936 955.53687 0.00000 386.76631 279.86980 DYNA EXTERN> -1854.85960 -3735.43967 0.00000 -2547.39701 0.00000 DYNA PRESS> 0.00000 -2109.48310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982500 UPDECI: Nonbond update at step 982520 UPDECI: Nonbond update at step 982540 UPDECI: Nonbond update at step 982560 UPDECI: Nonbond update at step 982580 DYNA> 982600 1965.20000 -3781.29997 2060.65994 -5841.95991 302.01580 DYNA PROP> 21.12328 -3762.09070 2118.96058 19.20927 2414.14710 DYNA INTERN> 679.69445 892.12743 0.00000 398.45805 290.30817 DYNA EXTERN> -1819.41025 -3726.47499 0.00000 -2556.66277 0.00000 DYNA PRESS> 0.00000 -1609.43140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 982600 1965.20000 -3781.29997 2060.65994 -5841.95991 302.01580 DYNA PROP> 21.12328 -3758.50082 2118.96058 22.79915 2414.14710 DYNA INTERN> 679.69445 892.12743 0.00000 398.45805 290.30817 DYNA EXTERN> -1819.41025 -3726.47499 0.00000 -2556.66277 0.00000 DYNA PRESS> 0.00000 -1609.43140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982600 UPDECI: Nonbond update at step 982620 UPDECI: Nonbond update at step 982640 UPDECI: Nonbond update at step 982660 UPDECI: Nonbond update at step 982680 DYNA> 982700 1965.40000 -3781.30828 2055.38567 -5836.69395 301.24279 DYNA PROP> 20.98004 -3761.41284 2112.88373 19.89544 822.73448 DYNA INTERN> 638.57156 910.31645 0.00000 416.82381 291.52203 DYNA EXTERN> -1840.69452 -3695.15728 0.00000 -2558.07600 0.00000 DYNA PRESS> 0.00000 -548.48965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982700 UPDECI: Nonbond update at step 982720 UPDECI: Nonbond update at step 982740 UPDECI: Nonbond update at step 982760 UPDECI: Nonbond update at step 982780 DYNA> 982800 1965.60000 -3781.83288 2006.32756 -5788.16044 294.05270 DYNA PROP> 21.00938 -3762.02390 2064.63834 19.80898 1941.68110 DYNA INTERN> 648.77166 943.38121 0.00000 364.85495 313.27372 DYNA EXTERN> -1821.82070 -3669.11169 0.00000 -2567.50959 0.00000 DYNA PRESS> 0.00000 -1294.45406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 982800 1965.60000 -3781.83288 2006.32756 -5788.16044 294.05270 DYNA PROP> 21.00938 -3766.16552 2064.63834 15.66737 1941.68110 DYNA INTERN> 648.77166 943.38121 0.00000 364.85495 313.27372 DYNA EXTERN> -1821.82070 -3669.11169 0.00000 -2567.50959 0.00000 DYNA PRESS> 0.00000 -1294.45406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982800 UPDECI: Nonbond update at step 982820 UPDECI: Nonbond update at step 982840 UPDECI: Nonbond update at step 982860 UPDECI: Nonbond update at step 982880 DYNA> 982900 1965.80000 -3782.57872 2022.14936 -5804.72808 296.37159 DYNA PROP> 21.35027 -3762.18901 2080.47102 20.38972 2366.77318 DYNA INTERN> 664.95958 916.97797 0.00000 368.87616 302.96543 DYNA EXTERN> -1811.38882 -3691.50878 0.00000 -2555.60963 0.00000 DYNA PRESS> 0.00000 -1577.84878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 982900 UPDECI: Nonbond update at step 982920 UPDECI: Nonbond update at step 982940 UPDECI: Nonbond update at step 982960 UPDECI: Nonbond update at step 982980 DYNA> 983000 1966.00000 -3782.98085 2027.19319 -5810.17404 297.11082 DYNA PROP> 20.86219 -3761.96085 2084.65861 21.02000 1710.55160 DYNA INTERN> 657.86312 947.19058 0.00000 340.74167 297.67970 DYNA EXTERN> -1830.16043 -3673.37869 0.00000 -2550.10999 0.00000 DYNA PRESS> 0.00000 -1140.36773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1966.00000 -3781.83913 2034.81356 -5816.65269 298.22769 AVER PROP> 21.18730 -3762.46127 2092.94976 19.37785 2061.10093 AVER INTERN> 665.31162 939.12047 0.00000 377.68990 302.78394 AVER EXTERN> -1841.17626 -3703.75799 0.00000 -2556.62438 0.00000 AVER PRESS> 0.00000 -1374.06728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1966.00000 1.15248 27.19646 27.80367 3.98598 FLUC PROP> 0.21694 0.66507 26.59277 1.09800 700.82014 FLUC INTERN> 16.86896 21.07373 0.00000 15.51084 12.66751 FLUC EXTERN> 18.80974 21.95877 0.00000 7.97050 0.00000 FLUC PRESS> 0.00000 467.21342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.74656074E-03 1.74656074E-03 E AT STEP 0 : -3763.3354 -3763.3354 CORR. COEFFICIENT : 0.75809311 0.75809311 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 983000 1966.00000 -3782.98085 2027.19319 -5810.17404 297.11082 DYNA PROP> 20.86219 -3760.94724 2084.65861 22.03361 1710.55160 DYNA INTERN> 657.86312 947.19058 0.00000 340.74167 297.67970 DYNA EXTERN> -1830.16043 -3673.37869 0.00000 -2550.10999 0.00000 DYNA PRESS> 0.00000 -1140.36773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983000 UPDECI: Nonbond update at step 983020 UPDECI: Nonbond update at step 983040 UPDECI: Nonbond update at step 983060 UPDECI: Nonbond update at step 983080 DYNA> 983100 1966.20000 -3780.22938 2026.94091 -5807.17029 297.07385 DYNA PROP> 21.34098 -3761.74234 2086.61800 18.48704 2000.20162 DYNA INTERN> 665.92993 948.93225 0.00000 359.31797 298.36598 DYNA EXTERN> -1816.28164 -3709.54086 0.00000 -2553.89393 0.00000 DYNA PRESS> 0.00000 -1333.46774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983100 UPDECI: Nonbond update at step 983120 UPDECI: Nonbond update at step 983140 UPDECI: Nonbond update at step 983160 UPDECI: Nonbond update at step 983180 DYNA> 983200 1966.40000 -3781.81290 2043.88008 -5825.69299 299.55650 DYNA PROP> 21.07519 -3762.07332 2101.84312 19.73958 1901.59768 DYNA INTERN> 656.48859 942.73506 0.00000 399.20983 294.13018 DYNA EXTERN> -1862.13011 -3683.77367 0.00000 -2572.35287 0.00000 DYNA PRESS> 0.00000 -1267.73179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 983200 1966.40000 -3781.81290 2043.88008 -5825.69299 299.55650 DYNA PROP> 21.07519 -3766.51017 2101.84312 15.30273 1901.59768 DYNA INTERN> 656.48859 942.73506 0.00000 399.20983 294.13018 DYNA EXTERN> -1862.13011 -3683.77367 0.00000 -2572.35287 0.00000 DYNA PRESS> 0.00000 -1267.73179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983200 UPDECI: Nonbond update at step 983220 UPDECI: Nonbond update at step 983240 UPDECI: Nonbond update at step 983260 UPDECI: Nonbond update at step 983280 DYNA> 983300 1966.60000 -3780.20900 1989.66119 -5769.87019 291.61004 DYNA PROP> 21.41944 -3762.95499 2049.83593 17.25401 1362.93972 DYNA INTERN> 656.66502 947.05199 0.00000 390.85923 302.07651 DYNA EXTERN> -1797.46613 -3690.16627 0.00000 -2578.89053 0.00000 DYNA PRESS> 0.00000 -908.62648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983300 UPDECI: Nonbond update at step 983320 UPDECI: Nonbond update at step 983340 UPDECI: Nonbond update at step 983360 UPDECI: Nonbond update at step 983380 DYNA> 983400 1966.80000 -3782.87730 2054.11362 -5836.99092 301.05636 DYNA PROP> 20.95316 -3762.86365 2111.97468 20.01365 2773.39797 DYNA INTERN> 649.49677 892.20143 0.00000 376.57652 315.60159 DYNA EXTERN> -1818.26273 -3674.66529 0.00000 -2577.93921 0.00000 DYNA PRESS> 0.00000 -1848.93198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 983400 1966.80000 -3782.87730 2054.11362 -5836.99092 301.05636 DYNA PROP> 20.95316 -3762.98772 2111.97468 19.88957 2773.39797 DYNA INTERN> 649.49677 892.20143 0.00000 376.57652 315.60159 DYNA EXTERN> -1818.26273 -3674.66529 0.00000 -2577.93921 0.00000 DYNA PRESS> 0.00000 -1848.93198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983400 UPDECI: Nonbond update at step 983420 UPDECI: Nonbond update at step 983440 UPDECI: Nonbond update at step 983460 UPDECI: Nonbond update at step 983480 DYNA> 983500 1967.00000 -3781.65181 2017.70658 -5799.35840 295.72044 DYNA PROP> 21.16929 -3763.19034 2076.28742 18.46147 885.34541 DYNA INTERN> 657.22085 931.76375 0.00000 370.06294 285.22532 DYNA EXTERN> -1798.90436 -3656.77611 0.00000 -2587.95080 0.00000 DYNA PRESS> 0.00000 -590.23027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983500 UPDECI: Nonbond update at step 983520 UPDECI: Nonbond update at step 983540 UPDECI: Nonbond update at step 983560 UPDECI: Nonbond update at step 983580 DYNA> 983600 1967.20000 -3782.95100 2052.43027 -5835.38127 300.80964 DYNA PROP> 21.01331 -3762.89679 2110.01408 20.05421 2254.15330 DYNA INTERN> 639.89703 941.13187 0.00000 370.56685 304.51565 DYNA EXTERN> -1847.47617 -3666.42303 0.00000 -2577.59348 0.00000 DYNA PRESS> 0.00000 -1502.76887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 983600 1967.20000 -3782.95100 2052.43027 -5835.38127 300.80964 DYNA PROP> 21.01331 -3758.46724 2110.01408 24.48377 2254.15330 DYNA INTERN> 639.89703 941.13187 0.00000 370.56685 304.51565 DYNA EXTERN> -1847.47617 -3666.42303 0.00000 -2577.59348 0.00000 DYNA PRESS> 0.00000 -1502.76887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983600 UPDECI: Nonbond update at step 983620 UPDECI: Nonbond update at step 983640 UPDECI: Nonbond update at step 983660 UPDECI: Nonbond update at step 983680 DYNA> 983700 1967.40000 -3781.31057 2011.25607 -5792.56664 294.77504 DYNA PROP> 21.16924 -3762.44646 2069.62706 18.86412 2879.79241 DYNA INTERN> 664.23777 928.20726 0.00000 376.64419 317.20109 DYNA EXTERN> -1847.30569 -3656.26122 0.00000 -2575.29005 0.00000 DYNA PRESS> 0.00000 -1919.86161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983700 UPDECI: Nonbond update at step 983720 UPDECI: Nonbond update at step 983740 UPDECI: Nonbond update at step 983760 UPDECI: Nonbond update at step 983780 DYNA> 983800 1967.60000 -3781.39868 2015.19763 -5796.59631 295.35272 DYNA PROP> 21.28366 -3762.41150 2073.57208 18.98718 924.76273 DYNA INTERN> 649.29585 935.62131 0.00000 374.38859 310.45849 DYNA EXTERN> -1805.86320 -3695.02689 0.00000 -2565.47045 0.00000 DYNA PRESS> 0.00000 -616.50848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 983800 1967.60000 -3781.39868 2015.19763 -5796.59631 295.35272 DYNA PROP> 21.28366 -3763.22179 2073.57208 18.17689 924.76273 DYNA INTERN> 649.29585 935.62131 0.00000 374.38859 310.45849 DYNA EXTERN> -1805.86320 -3695.02689 0.00000 -2565.47045 0.00000 DYNA PRESS> 0.00000 -616.50848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983800 UPDECI: Nonbond update at step 983820 UPDECI: Nonbond update at step 983840 UPDECI: Nonbond update at step 983860 UPDECI: Nonbond update at step 983880 DYNA> 983900 1967.80000 -3781.63227 2042.17640 -5823.80866 299.30680 DYNA PROP> 21.28323 -3762.32591 2100.34033 19.30636 3014.24637 DYNA INTERN> 660.87200 928.49395 0.00000 379.77086 288.75223 DYNA EXTERN> -1815.46190 -3697.91655 0.00000 -2568.31925 0.00000 DYNA PRESS> 0.00000 -2009.49758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 983900 UPDECI: Nonbond update at step 983920 UPDECI: Nonbond update at step 983940 UPDECI: Nonbond update at step 983960 UPDECI: Nonbond update at step 983980 DYNA> 984000 1968.00000 -3782.44820 2032.34400 -5814.79220 297.86574 DYNA PROP> 20.97951 -3760.62141 2088.52662 21.82678 1747.06766 DYNA INTERN> 666.17009 890.56310 0.00000 387.26524 308.68384 DYNA EXTERN> -1855.64074 -3645.00321 0.00000 -2566.83051 0.00000 DYNA PRESS> 0.00000 -1164.71177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1968.00000 -3781.82366 2030.98896 -5812.81261 297.66714 AVER PROP> 21.19288 -3762.40268 2089.24860 19.42098 2162.49277 AVER INTERN> 665.40833 926.96201 0.00000 377.87159 296.90757 AVER EXTERN> -1821.25839 -3686.28062 0.00000 -2572.42310 0.00000 AVER PRESS> 0.00000 -1441.66185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1968.00000 1.25502 24.48703 25.28158 3.58888 FLUC PROP> 0.23502 0.57972 23.80945 1.23389 757.39007 FLUC INTERN> 17.98453 21.72501 0.00000 16.68510 11.64722 FLUC EXTERN> 21.00911 23.31752 0.00000 10.67670 0.00000 FLUC PRESS> 0.00000 504.92672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.51279438E-04 1.51279438E-04 E AT STEP 0 : -3762.4784 -3762.4784 CORR. COEFFICIENT : 7.53299297E-02 7.53299297E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 984000 1968.00000 -3782.44820 2032.34400 -5814.79220 297.86574 DYNA PROP> 20.97951 -3758.29574 2088.52662 24.15246 1747.06766 DYNA INTERN> 666.17009 890.56310 0.00000 387.26524 308.68384 DYNA EXTERN> -1855.64074 -3645.00321 0.00000 -2566.83051 0.00000 DYNA PRESS> 0.00000 -1164.71177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984000 UPDECI: Nonbond update at step 984020 UPDECI: Nonbond update at step 984040 UPDECI: Nonbond update at step 984060 UPDECI: Nonbond update at step 984080 DYNA> 984100 1968.20000 -3779.84386 2033.91743 -5813.76128 298.09635 DYNA PROP> 21.37864 -3760.54079 2092.54705 19.30306 2168.21392 DYNA INTERN> 668.84554 931.71341 0.00000 379.92560 296.47802 DYNA EXTERN> -1851.76213 -3704.31986 0.00000 -2534.64186 0.00000 DYNA PRESS> 0.00000 -1445.47595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984100 UPDECI: Nonbond update at step 984120 UPDECI: Nonbond update at step 984140 UPDECI: Nonbond update at step 984160 UPDECI: Nonbond update at step 984180 DYNA> 984200 1968.40000 -3779.91840 2076.14818 -5856.06659 304.28580 DYNA PROP> 21.34756 -3760.15647 2134.46256 19.76194 2576.08252 DYNA INTERN> 672.41029 924.80151 0.00000 384.69364 309.06937 DYNA EXTERN> -1876.66917 -3742.40479 0.00000 -2527.96745 0.00000 DYNA PRESS> 0.00000 -1717.38835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 984200 1968.40000 -3779.91840 2076.14818 -5856.06659 304.28580 DYNA PROP> 21.34756 -3763.66423 2134.46256 16.25417 2576.08252 DYNA INTERN> 672.41029 924.80151 0.00000 384.69364 309.06937 DYNA EXTERN> -1876.66917 -3742.40479 0.00000 -2527.96745 0.00000 DYNA PRESS> 0.00000 -1717.38835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984200 UPDECI: Nonbond update at step 984220 UPDECI: Nonbond update at step 984240 UPDECI: Nonbond update at step 984260 UPDECI: Nonbond update at step 984280 DYNA> 984300 1968.60000 -3779.23454 2033.05617 -5812.29071 297.97012 DYNA PROP> 21.24514 -3760.03387 2092.03630 19.20067 1121.97148 DYNA INTERN> 661.24625 966.10030 0.00000 379.68657 302.63748 DYNA EXTERN> -1851.99432 -3757.89525 0.00000 -2512.07174 0.00000 DYNA PRESS> 0.00000 -747.98099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984300 UPDECI: Nonbond update at step 984320 UPDECI: Nonbond update at step 984340 UPDECI: Nonbond update at step 984360 UPDECI: Nonbond update at step 984380 DYNA> 984400 1968.80000 -3777.44939 2024.13482 -5801.58421 296.66258 DYNA PROP> 21.61366 -3760.57068 2085.09086 16.87871 2170.06782 DYNA INTERN> 673.00286 982.80909 0.00000 374.51938 290.06118 DYNA EXTERN> -1865.65512 -3729.32762 0.00000 -2526.99398 0.00000 DYNA PRESS> 0.00000 -1446.71188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99288 OLD TEMPERATURE - 296.6626 NEW TEMPERATURE - 292.4555 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755508E-02 54.419972 VELOCITY : -1.45915274E-14 -1.27183213E-14 4.48934788E-05 ANGULAR MOMENTUM : 1.2998743 -5.2426754 2.24201827E-08 KINETIC ENERGY : 2.85588400E-05 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 984400 1968.80000 -3806.15424 1995.42997 -5801.58421 292.45552 DYNA PROP> 21.61366 -3785.83332 2056.37908 20.32092 2166.68942 DYNA INTERN> 673.00286 982.80909 0.00000 374.51938 290.06118 DYNA EXTERN> -1865.65512 -3729.32762 0.00000 -2526.99398 0.00000 DYNA PRESS> 0.00000 -1444.45961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984400 UPDECI: Nonbond update at step 984420 UPDECI: Nonbond update at step 984440 UPDECI: Nonbond update at step 984460 UPDECI: Nonbond update at step 984480 DYNA> 984500 1969.00000 -3805.71273 1977.01457 -5782.72730 289.75651 DYNA PROP> 21.80420 -3789.37848 2037.72756 16.33425 1782.82625 DYNA INTERN> 704.77332 952.44205 0.00000 392.37946 299.31104 DYNA EXTERN> -1862.27494 -3724.17185 0.00000 -2545.18638 0.00000 DYNA PRESS> 0.00000 -1188.55084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984500 UPDECI: Nonbond update at step 984520 UPDECI: Nonbond update at step 984540 UPDECI: Nonbond update at step 984560 UPDECI: Nonbond update at step 984580 DYNA> 984600 1969.20000 -3808.44133 2023.73245 -5832.17377 296.60361 DYNA PROP> 21.18261 -3789.40211 2082.21073 19.03922 1703.82333 DYNA INTERN> 646.10691 932.84996 0.00000 373.97524 307.36395 DYNA EXTERN> -1833.62761 -3709.94428 0.00000 -2548.89796 0.00000 DYNA PRESS> 0.00000 -1135.88222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 984600 1969.20000 -3808.44133 2023.73245 -5832.17377 296.60361 DYNA PROP> 21.18261 -3790.56275 2082.21073 17.87858 1703.82333 DYNA INTERN> 646.10691 932.84996 0.00000 373.97524 307.36395 DYNA EXTERN> -1833.62761 -3709.94428 0.00000 -2548.89796 0.00000 DYNA PRESS> 0.00000 -1135.88222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984600 UPDECI: Nonbond update at step 984620 UPDECI: Nonbond update at step 984640 UPDECI: Nonbond update at step 984660 UPDECI: Nonbond update at step 984680 DYNA> 984700 1969.40000 -3808.00663 2003.97600 -5811.98262 293.70805 DYNA PROP> 21.41027 -3789.52154 2062.88998 18.48509 1556.27649 DYNA INTERN> 663.30503 927.87975 0.00000 366.78855 305.65553 DYNA EXTERN> -1832.18377 -3679.35505 0.00000 -2564.07265 0.00000 DYNA PRESS> 0.00000 -1037.51766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984700 UPDECI: Nonbond update at step 984720 UPDECI: Nonbond update at step 984740 UPDECI: Nonbond update at step 984760 UPDECI: Nonbond update at step 984780 DYNA> 984800 1969.60000 -3809.06355 2001.97237 -5811.03591 293.41439 DYNA PROP> 21.26522 -3789.72356 2060.59485 19.33999 2929.96471 DYNA INTERN> 684.64841 953.23722 0.00000 374.12555 295.11896 DYNA EXTERN> -1826.76891 -3720.19334 0.00000 -2571.20381 0.00000 DYNA PRESS> 0.00000 -1953.30981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 984800 1969.60000 -3809.06355 2001.97237 -5811.03591 293.41439 DYNA PROP> 21.26522 -3795.29208 2060.59485 13.77147 2929.96471 DYNA INTERN> 684.64841 953.23722 0.00000 374.12555 295.11896 DYNA EXTERN> -1826.76891 -3720.19334 0.00000 -2571.20381 0.00000 DYNA PRESS> 0.00000 -1953.30981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984800 UPDECI: Nonbond update at step 984820 UPDECI: Nonbond update at step 984840 UPDECI: Nonbond update at step 984860 UPDECI: Nonbond update at step 984880 DYNA> 984900 1969.80000 -3807.53690 2027.48408 -5835.02098 297.15346 DYNA PROP> 21.48320 -3789.64414 2087.03408 17.89276 1854.11137 DYNA INTERN> 670.24886 956.45469 0.00000 371.54273 301.42960 DYNA EXTERN> -1836.28996 -3725.70569 0.00000 -2572.70121 0.00000 DYNA PRESS> 0.00000 -1236.07425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 984900 UPDECI: Nonbond update at step 984920 UPDECI: Nonbond update at step 984940 UPDECI: Nonbond update at step 984960 UPDECI: Nonbond update at step 984980 DYNA> 985000 1970.00000 -3810.68811 2015.14172 -5825.82983 295.34453 DYNA PROP> 20.97809 -3790.42943 2071.90575 20.25868 1520.71279 DYNA INTERN> 642.42167 950.31201 0.00000 365.58972 299.54237 DYNA EXTERN> -1812.93114 -3675.25269 0.00000 -2595.51177 0.00000 DYNA PRESS> 0.00000 -1013.80853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1970.00000 -3797.20825 2032.98018 -5830.18843 297.95898 AVER PROP> 21.27634 -3777.78082 2091.27195 19.42743 1994.85962 AVER INTERN> 667.08511 935.64304 0.00000 373.14833 297.77995 AVER EXTERN> -1838.59306 -3717.43474 0.00000 -2547.81705 0.00000 AVER PRESS> 0.00000 -1329.90641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1970.00000 14.37166 30.10281 26.40033 4.41195 FLUC PROP> 0.26406 14.37136 29.59855 1.36126 691.66864 FLUC INTERN> 18.55713 20.03944 0.00000 12.88718 12.13908 FLUC EXTERN> 21.16020 25.75645 0.00000 21.48741 0.00000 FLUC PRESS> 0.00000 461.11242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.23424440E-02 -4.23424440E-02 E AT STEP 0 : -3756.5884 -3756.5884 CORR. COEFFICIENT : -0.85052500 -0.85052500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 985000 1970.00000 -3810.68811 2015.14172 -5825.82983 295.34453 DYNA PROP> 20.97809 -3794.71298 2071.90575 15.97512 1520.71279 DYNA INTERN> 642.42167 950.31201 0.00000 365.58972 299.54237 DYNA EXTERN> -1812.93114 -3675.25269 0.00000 -2595.51177 0.00000 DYNA PRESS> 0.00000 -1013.80853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985000 UPDECI: Nonbond update at step 985020 UPDECI: Nonbond update at step 985040 UPDECI: Nonbond update at step 985060 UPDECI: Nonbond update at step 985080 DYNA> 985100 1970.20000 -3810.01555 2007.44776 -5817.46331 294.21688 DYNA PROP> 21.22617 -3791.59040 2066.06382 18.42514 1756.10112 DYNA INTERN> 653.78690 965.49581 0.00000 383.08485 296.90905 DYNA EXTERN> -1815.44221 -3717.01941 0.00000 -2584.27831 0.00000 DYNA PRESS> 0.00000 -1170.73408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985100 UPDECI: Nonbond update at step 985120 UPDECI: Nonbond update at step 985140 UPDECI: Nonbond update at step 985160 UPDECI: Nonbond update at step 985180 DYNA> 985200 1970.40000 -3808.82167 1978.24483 -5787.06650 289.93682 DYNA PROP> 21.68231 -3791.30050 2037.82712 17.52117 1570.02174 DYNA INTERN> 691.89597 938.65201 0.00000 389.32178 298.85277 DYNA EXTERN> -1818.26673 -3704.57805 0.00000 -2582.94425 0.00000 DYNA PRESS> 0.00000 -1046.68116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 985200 1970.40000 -3808.82167 1978.24483 -5787.06650 289.93682 DYNA PROP> 21.68231 -3782.26301 2037.82712 26.55866 1570.02174 DYNA INTERN> 691.89597 938.65201 0.00000 389.32178 298.85277 DYNA EXTERN> -1818.26673 -3704.57805 0.00000 -2582.94425 0.00000 DYNA PRESS> 0.00000 -1046.68116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985200 UPDECI: Nonbond update at step 985220 UPDECI: Nonbond update at step 985240 UPDECI: Nonbond update at step 985260 UPDECI: Nonbond update at step 985280 DYNA> 985300 1970.60000 -3809.91968 2032.97010 -5842.88978 297.95750 DYNA PROP> 21.35467 -3790.70351 2091.21252 19.21617 2723.99044 DYNA INTERN> 659.43810 927.06439 0.00000 379.88512 308.66678 DYNA EXTERN> -1826.32377 -3712.97015 0.00000 -2578.65024 0.00000 DYNA PRESS> 0.00000 -1815.99363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985300 UPDECI: Nonbond update at step 985320 UPDECI: Nonbond update at step 985340 UPDECI: Nonbond update at step 985360 UPDECI: Nonbond update at step 985380 DYNA> 985400 1970.80000 -3810.49636 2015.93476 -5826.43112 295.46076 DYNA PROP> 21.04258 -3790.14554 2072.68980 20.35082 3161.41692 DYNA INTERN> 654.25915 975.98917 0.00000 352.33626 312.94117 DYNA EXTERN> -1860.12833 -3685.38321 0.00000 -2576.44533 0.00000 DYNA PRESS> 0.00000 -2107.61128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 985400 1970.80000 -3810.49636 2015.93476 -5826.43112 295.46076 DYNA PROP> 21.04258 -3793.13628 2072.68980 17.36008 3161.41692 DYNA INTERN> 654.25915 975.98917 0.00000 352.33626 312.94117 DYNA EXTERN> -1860.12833 -3685.38321 0.00000 -2576.44533 0.00000 DYNA PRESS> 0.00000 -2107.61128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985400 UPDECI: Nonbond update at step 985420 UPDECI: Nonbond update at step 985440 UPDECI: Nonbond update at step 985460 UPDECI: Nonbond update at step 985480 DYNA> 985500 1971.00000 -3808.09939 1998.96385 -5807.06324 292.97346 DYNA PROP> 21.60102 -3791.07692 2058.85111 17.02247 1823.73263 DYNA INTERN> 677.09259 923.74076 0.00000 377.38907 302.54862 DYNA EXTERN> -1826.98312 -3690.85071 0.00000 -2570.00044 0.00000 DYNA PRESS> 0.00000 -1215.82175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985500 UPDECI: Nonbond update at step 985520 UPDECI: Nonbond update at step 985540 UPDECI: Nonbond update at step 985560 UPDECI: Nonbond update at step 985580 DYNA> 985600 1971.20000 -3809.54763 2039.84467 -5849.39230 298.96506 DYNA PROP> 21.29611 -3790.57592 2098.06408 18.97172 2067.59031 DYNA INTERN> 655.22100 949.70058 0.00000 359.72540 294.50511 DYNA EXTERN> -1826.58772 -3717.05339 0.00000 -2564.90328 0.00000 DYNA PRESS> 0.00000 -1378.39354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 985600 1971.20000 -3809.54763 2039.84467 -5849.39230 298.96506 DYNA PROP> 21.29611 -3786.18887 2098.06408 23.35876 2067.59031 DYNA INTERN> 655.22100 949.70058 0.00000 359.72540 294.50511 DYNA EXTERN> -1826.58772 -3717.05339 0.00000 -2564.90328 0.00000 DYNA PRESS> 0.00000 -1378.39354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985600 UPDECI: Nonbond update at step 985620 UPDECI: Nonbond update at step 985640 UPDECI: Nonbond update at step 985660 UPDECI: Nonbond update at step 985680 DYNA> 985700 1971.40000 -3807.65336 1986.16274 -5793.81610 291.09729 DYNA PROP> 21.53060 -3790.48335 2045.55253 17.17001 2607.76596 DYNA INTERN> 680.98169 943.59559 0.00000 377.30156 288.20080 DYNA EXTERN> -1820.50768 -3700.51189 0.00000 -2562.87616 0.00000 DYNA PRESS> 0.00000 -1738.51064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985700 UPDECI: Nonbond update at step 985720 UPDECI: Nonbond update at step 985740 UPDECI: Nonbond update at step 985760 UPDECI: Nonbond update at step 985780 DYNA> 985800 1971.60000 -3810.96324 2068.08733 -5879.05057 303.10438 DYNA PROP> 20.89951 -3790.33218 2124.22758 20.63106 2255.64175 DYNA INTERN> 635.66552 893.78541 0.00000 374.29165 309.74999 DYNA EXTERN> -1811.30389 -3720.07590 0.00000 -2561.16335 0.00000 DYNA PRESS> 0.00000 -1503.76116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 985800 1971.60000 -3810.96324 2068.08733 -5879.05057 303.10438 DYNA PROP> 20.89951 -3793.41310 2124.22758 17.55014 2255.64175 DYNA INTERN> 635.66552 893.78541 0.00000 374.29165 309.74999 DYNA EXTERN> -1811.30389 -3720.07590 0.00000 -2561.16335 0.00000 DYNA PRESS> 0.00000 -1503.76116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985800 UPDECI: Nonbond update at step 985820 UPDECI: Nonbond update at step 985840 UPDECI: Nonbond update at step 985860 UPDECI: Nonbond update at step 985880 DYNA> 985900 1971.80000 -3809.48129 2035.71818 -5845.19947 298.36027 DYNA PROP> 21.12881 -3790.66454 2093.15308 18.81675 3310.58172 DYNA INTERN> 633.77203 936.28890 0.00000 372.82444 305.31618 DYNA EXTERN> -1825.71506 -3709.21468 0.00000 -2558.47129 0.00000 DYNA PRESS> 0.00000 -2207.05448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 985900 UPDECI: Nonbond update at step 985920 UPDECI: Nonbond update at step 985940 UPDECI: Nonbond update at step 985960 UPDECI: Nonbond update at step 985980 DYNA> 986000 1972.00000 -3809.61682 2042.04217 -5851.65899 299.28713 DYNA PROP> 21.13412 -3790.65263 2099.12889 18.96418 1524.67507 DYNA INTERN> 636.25658 936.65459 0.00000 376.22974 291.57317 DYNA EXTERN> -1829.67407 -3706.87873 0.00000 -2555.82027 0.00000 DYNA PRESS> 0.00000 -1016.45005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1972.00000 -3809.95202 2023.34634 -5833.29836 296.54702 AVER PROP> 21.17752 -3790.72296 2081.03250 19.22906 2136.44146 AVER INTERN> 659.96971 931.12618 0.00000 376.13461 298.98291 AVER EXTERN> -1815.50909 -3713.06615 0.00000 -2570.93654 0.00000 AVER PRESS> 0.00000 -1424.29431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1972.00000 1.23360 24.10173 24.86574 3.53241 FLUC PROP> 0.23675 0.47377 23.38880 1.24578 683.61249 FLUC INTERN> 18.16092 21.66743 0.00000 10.74803 12.75729 FLUC EXTERN> 18.45467 18.04393 0.00000 10.88908 0.00000 FLUC PRESS> 0.00000 455.74166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.00282420E-04 9.00282420E-04 E AT STEP 0 : -3791.1736 -3791.1736 CORR. COEFFICIENT : 0.54855011 0.54855011 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 986000 1972.00000 -3809.61682 2042.04217 -5851.65899 299.28713 DYNA PROP> 21.13412 -3791.12098 2099.12889 18.49584 1524.67507 DYNA INTERN> 636.25658 936.65459 0.00000 376.22974 291.57317 DYNA EXTERN> -1829.67407 -3706.87873 0.00000 -2555.82027 0.00000 DYNA PRESS> 0.00000 -1016.45005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986000 UPDECI: Nonbond update at step 986020 UPDECI: Nonbond update at step 986040 UPDECI: Nonbond update at step 986060 UPDECI: Nonbond update at step 986080 DYNA> 986100 1972.20000 -3808.86376 2017.56831 -5826.43207 295.70018 DYNA PROP> 21.28669 -3790.38128 2075.38961 18.48249 1918.14881 DYNA INTERN> 678.45231 942.74896 0.00000 380.44873 298.05799 DYNA EXTERN> -1824.36945 -3743.57528 0.00000 -2558.19533 0.00000 DYNA PRESS> 0.00000 -1278.76587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986100 UPDECI: Nonbond update at step 986120 UPDECI: Nonbond update at step 986140 UPDECI: Nonbond update at step 986160 UPDECI: Nonbond update at step 986180 DYNA> 986200 1972.40000 -3811.59391 2077.01197 -5888.60589 304.41240 DYNA PROP> 20.76741 -3789.90135 2131.67425 21.69256 2131.80010 DYNA INTERN> 643.73538 872.52236 0.00000 405.69466 284.95060 DYNA EXTERN> -1812.95569 -3728.63030 0.00000 -2553.92290 0.00000 DYNA PRESS> 0.00000 -1421.20006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 986200 1972.40000 -3811.59391 2077.01197 -5888.60589 304.41240 DYNA PROP> 20.76741 -3791.22202 2131.67425 20.37190 2131.80010 DYNA INTERN> 643.73538 872.52236 0.00000 405.69466 284.95060 DYNA EXTERN> -1812.95569 -3728.63030 0.00000 -2553.92290 0.00000 DYNA PRESS> 0.00000 -1421.20006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986200 UPDECI: Nonbond update at step 986220 UPDECI: Nonbond update at step 986240 UPDECI: Nonbond update at step 986260 UPDECI: Nonbond update at step 986280 DYNA> 986300 1972.60000 -3809.08663 2033.89992 -5842.98656 298.09378 DYNA PROP> 20.91094 -3789.16371 2089.55531 19.92292 2535.19792 DYNA INTERN> 665.04477 906.38614 0.00000 396.29766 299.05165 DYNA EXTERN> -1828.49221 -3718.26902 0.00000 -2563.00554 0.00000 DYNA PRESS> 0.00000 -1690.13195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986300 UPDECI: Nonbond update at step 986320 UPDECI: Nonbond update at step 986340 UPDECI: Nonbond update at step 986360 UPDECI: Nonbond update at step 986380 DYNA> 986400 1972.80000 -3806.98701 1991.45334 -5798.44035 291.87270 DYNA PROP> 21.19872 -3788.82630 2049.35664 18.16071 2038.29874 DYNA INTERN> 661.46756 945.56136 0.00000 386.18472 300.88376 DYNA EXTERN> -1811.02410 -3723.95675 0.00000 -2557.55690 0.00000 DYNA PRESS> 0.00000 -1358.86583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 986400 1972.80000 -3806.98701 1991.45334 -5798.44035 291.87270 DYNA PROP> 21.19872 -3788.46678 2049.35664 18.52023 2038.29874 DYNA INTERN> 661.46756 945.56136 0.00000 386.18472 300.88376 DYNA EXTERN> -1811.02410 -3723.95675 0.00000 -2557.55690 0.00000 DYNA PRESS> 0.00000 -1358.86583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986400 UPDECI: Nonbond update at step 986420 UPDECI: Nonbond update at step 986440 UPDECI: Nonbond update at step 986460 UPDECI: Nonbond update at step 986480 DYNA> 986500 1973.00000 -3807.03588 2009.60536 -5816.64124 294.53311 DYNA PROP> 21.29845 -3789.49785 2067.97229 17.53803 2522.01189 DYNA INTERN> 653.20462 972.37950 0.00000 382.48509 310.10330 DYNA EXTERN> -1822.03471 -3737.87931 0.00000 -2574.89973 0.00000 DYNA PRESS> 0.00000 -1681.34126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986500 UPDECI: Nonbond update at step 986520 UPDECI: Nonbond update at step 986540 UPDECI: Nonbond update at step 986560 UPDECI: Nonbond update at step 986580 DYNA> 986600 1973.20000 -3806.76957 2011.33193 -5818.10150 294.78616 DYNA PROP> 21.29585 -3788.91872 2069.29617 17.85085 1823.17142 DYNA INTERN> 656.79089 949.65118 0.00000 377.25790 296.71046 DYNA EXTERN> -1827.00171 -3691.30076 0.00000 -2580.20945 0.00000 DYNA PRESS> 0.00000 -1215.44761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 986600 1973.20000 -3806.76957 2011.33193 -5818.10150 294.78616 DYNA PROP> 21.29585 -3782.86604 2069.29617 23.90352 1823.17142 DYNA INTERN> 656.79089 949.65118 0.00000 377.25790 296.71046 DYNA EXTERN> -1827.00171 -3691.30076 0.00000 -2580.20945 0.00000 DYNA PRESS> 0.00000 -1215.44761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986600 UPDECI: Nonbond update at step 986620 UPDECI: Nonbond update at step 986640 UPDECI: Nonbond update at step 986660 UPDECI: Nonbond update at step 986680 DYNA> 986700 1973.40000 -3805.87120 2025.20514 -5831.07634 296.81945 DYNA PROP> 20.92287 -3786.99748 2081.77801 18.87372 1737.46823 DYNA INTERN> 641.48564 934.31092 0.00000 372.53607 295.91561 DYNA EXTERN> -1844.39420 -3671.99774 0.00000 -2558.93265 0.00000 DYNA PRESS> 0.00000 -1158.31215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986700 UPDECI: Nonbond update at step 986720 UPDECI: Nonbond update at step 986740 UPDECI: Nonbond update at step 986760 UPDECI: Nonbond update at step 986780 DYNA> 986800 1973.60000 -3805.94590 2018.81062 -5824.75652 295.88225 DYNA PROP> 21.04953 -3786.67094 2075.44226 19.27496 1087.54034 DYNA INTERN> 655.98314 920.83056 0.00000 380.01887 297.99307 DYNA EXTERN> -1836.27981 -3683.84235 0.00000 -2559.46001 0.00000 DYNA PRESS> 0.00000 -725.02689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 986800 1973.60000 -3805.94590 2018.81062 -5824.75652 295.88225 DYNA PROP> 21.04953 -3783.35712 2075.44226 22.58878 1087.54034 DYNA INTERN> 655.98314 920.83056 0.00000 380.01887 297.99307 DYNA EXTERN> -1836.27981 -3683.84235 0.00000 -2559.46001 0.00000 DYNA PRESS> 0.00000 -725.02689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986800 UPDECI: Nonbond update at step 986820 UPDECI: Nonbond update at step 986840 UPDECI: Nonbond update at step 986860 UPDECI: Nonbond update at step 986880 DYNA> 986900 1973.80000 -3806.73672 2022.77974 -5829.51646 296.46398 DYNA PROP> 20.99734 -3787.82385 2079.89133 18.91288 3103.65720 DYNA INTERN> 653.81325 927.02166 0.00000 388.05472 306.92673 DYNA EXTERN> -1841.19319 -3697.10388 0.00000 -2567.03575 0.00000 DYNA PRESS> 0.00000 -2069.10480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 986900 UPDECI: Nonbond update at step 986920 UPDECI: Nonbond update at step 986940 UPDECI: Nonbond update at step 986960 UPDECI: Nonbond update at step 986980 DYNA> 987000 1974.00000 -3806.69590 2062.98111 -5869.67701 302.35600 DYNA PROP> 21.02049 -3787.69457 2119.57754 19.00133 3157.88804 DYNA INTERN> 666.08405 944.95720 0.00000 362.16889 282.65024 DYNA EXTERN> -1832.35111 -3733.33995 0.00000 -2559.84634 0.00000 DYNA PRESS> 0.00000 -2105.25869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1974.00000 -3807.69631 2019.95373 -5827.65004 296.04979 AVER PROP> 21.03392 -3788.70990 2076.91433 18.98641 2088.86674 AVER INTERN> 658.31175 936.97769 0.00000 382.33658 297.46127 AVER EXTERN> -1829.52013 -3710.24589 0.00000 -2562.97131 0.00000 AVER PRESS> 0.00000 -1392.57783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1974.00000 1.61615 24.16339 25.16351 3.54145 FLUC PROP> 0.20008 1.25940 23.62468 1.06697 630.75154 FLUC INTERN> 16.88415 20.14776 0.00000 12.49579 11.28215 FLUC EXTERN> 19.16786 24.56334 0.00000 7.93082 0.00000 FLUC PRESS> 0.00000 420.50103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.90473409E-03 3.90473409E-03 E AT STEP 0 : -3790.6642 -3790.6642 CORR. COEFFICIENT : 0.89503151 0.89503151 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 987000 1974.00000 -3806.69590 2062.98111 -5869.67701 302.35600 DYNA PROP> 21.02049 -3787.31158 2119.57754 19.38432 3157.88804 DYNA INTERN> 666.08405 944.95720 0.00000 362.16889 282.65024 DYNA EXTERN> -1832.35111 -3733.33995 0.00000 -2559.84634 0.00000 DYNA PRESS> 0.00000 -2105.25869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987000 UPDECI: Nonbond update at step 987020 UPDECI: Nonbond update at step 987040 UPDECI: Nonbond update at step 987060 UPDECI: Nonbond update at step 987080 DYNA> 987100 1974.20000 -3806.67673 2025.78395 -5832.46068 296.90428 DYNA PROP> 21.01388 -3787.96183 2082.97779 18.71490 -232.82076 DYNA INTERN> 650.72052 948.93359 0.00000 373.83446 297.38379 DYNA EXTERN> -1805.63100 -3749.51902 0.00000 -2548.18301 0.00000 DYNA PRESS> 0.00000 155.21384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987100 UPDECI: Nonbond update at step 987120 UPDECI: Nonbond update at step 987140 UPDECI: Nonbond update at step 987160 UPDECI: Nonbond update at step 987180 DYNA> 987200 1974.40000 -3806.24644 2033.60150 -5839.84794 298.05004 DYNA PROP> 21.38606 -3787.96779 2091.96566 18.27865 2940.96893 DYNA INTERN> 685.08997 924.02941 0.00000 390.00247 269.33052 DYNA EXTERN> -1843.65896 -3711.74202 0.00000 -2552.89933 0.00000 DYNA PRESS> 0.00000 -1960.64595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 987200 1974.40000 -3806.24644 2033.60150 -5839.84794 298.05004 DYNA PROP> 21.38606 -3785.71901 2091.96566 20.52743 2940.96893 DYNA INTERN> 685.08997 924.02941 0.00000 390.00247 269.33052 DYNA EXTERN> -1843.65896 -3711.74202 0.00000 -2552.89933 0.00000 DYNA PRESS> 0.00000 -1960.64595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987200 UPDECI: Nonbond update at step 987220 UPDECI: Nonbond update at step 987240 UPDECI: Nonbond update at step 987260 UPDECI: Nonbond update at step 987280 DYNA> 987300 1974.60000 -3808.44962 2050.78367 -5859.23329 300.56831 DYNA PROP> 20.88110 -3787.76456 2106.69167 20.68506 1321.15180 DYNA INTERN> 645.91881 949.10915 0.00000 381.87851 306.01960 DYNA EXTERN> -1845.96247 -3760.41152 0.00000 -2535.78537 0.00000 DYNA PRESS> 0.00000 -880.76787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987300 UPDECI: Nonbond update at step 987320 UPDECI: Nonbond update at step 987340 UPDECI: Nonbond update at step 987360 UPDECI: Nonbond update at step 987380 DYNA> 987400 1974.80000 -3807.28336 2063.44937 -5870.73273 302.42463 DYNA PROP> 21.20797 -3788.76934 2121.13035 18.51403 1672.60611 DYNA INTERN> 639.42562 942.04129 0.00000 401.50267 292.10688 DYNA EXTERN> -1842.68634 -3749.23611 0.00000 -2553.88673 0.00000 DYNA PRESS> 0.00000 -1115.07074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 987400 1974.80000 -3807.28336 2063.44937 -5870.73273 302.42463 DYNA PROP> 21.20797 -3784.34867 2121.13035 22.93470 1672.60611 DYNA INTERN> 639.42562 942.04129 0.00000 401.50267 292.10688 DYNA EXTERN> -1842.68634 -3749.23611 0.00000 -2553.88673 0.00000 DYNA PRESS> 0.00000 -1115.07074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987400 UPDECI: Nonbond update at step 987420 UPDECI: Nonbond update at step 987440 UPDECI: Nonbond update at step 987460 UPDECI: Nonbond update at step 987480 DYNA> 987500 1975.00000 -3806.97088 2048.34134 -5855.31222 300.21035 DYNA PROP> 20.96542 -3788.11498 2105.60469 18.85590 3376.90535 DYNA INTERN> 659.51399 929.15287 0.00000 390.69668 284.19196 DYNA EXTERN> -1854.47301 -3708.96953 0.00000 -2555.42519 0.00000 DYNA PRESS> 0.00000 -2251.27023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987500 UPDECI: Nonbond update at step 987520 UPDECI: Nonbond update at step 987540 UPDECI: Nonbond update at step 987560 UPDECI: Nonbond update at step 987580 DYNA> 987600 1975.20000 -3806.57797 2056.09627 -5862.67424 301.34694 DYNA PROP> 20.94600 -3787.81471 2112.84528 18.76326 2235.11459 DYNA INTERN> 656.21035 940.17585 0.00000 379.62897 290.39284 DYNA EXTERN> -1827.44900 -3748.30990 0.00000 -2553.32334 0.00000 DYNA PRESS> 0.00000 -1490.07639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 987600 1975.20000 -3806.57797 2056.09627 -5862.67424 301.34694 DYNA PROP> 20.94600 -3786.15133 2112.84528 20.42664 2235.11459 DYNA INTERN> 656.21035 940.17585 0.00000 379.62897 290.39284 DYNA EXTERN> -1827.44900 -3748.30990 0.00000 -2553.32334 0.00000 DYNA PRESS> 0.00000 -1490.07639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987600 UPDECI: Nonbond update at step 987620 UPDECI: Nonbond update at step 987640 UPDECI: Nonbond update at step 987660 UPDECI: Nonbond update at step 987680 DYNA> 987700 1975.40000 -3808.21353 2031.48564 -5839.69917 297.73994 DYNA PROP> 20.82073 -3787.91006 2087.25930 20.30347 2915.38862 DYNA INTERN> 644.31725 921.04604 0.00000 374.27896 322.35558 DYNA EXTERN> -1822.66168 -3709.45300 0.00000 -2569.58232 0.00000 DYNA PRESS> 0.00000 -1943.59241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987700 UPDECI: Nonbond update at step 987720 UPDECI: Nonbond update at step 987740 UPDECI: Nonbond update at step 987760 UPDECI: Nonbond update at step 987780 DYNA> 987800 1975.60000 -3808.22123 2046.76312 -5854.98436 299.97905 DYNA PROP> 21.01929 -3788.19488 2103.24115 20.02635 2482.93139 DYNA INTERN> 644.05061 925.43983 0.00000 380.93063 311.18038 DYNA EXTERN> -1812.20562 -3718.93588 0.00000 -2585.44429 0.00000 DYNA PRESS> 0.00000 -1655.28759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 987800 1975.60000 -3808.22123 2046.76312 -5854.98436 299.97905 DYNA PROP> 21.01929 -3788.81390 2103.24115 19.40733 2482.93139 DYNA INTERN> 644.05061 925.43983 0.00000 380.93063 311.18038 DYNA EXTERN> -1812.20562 -3718.93588 0.00000 -2585.44429 0.00000 DYNA PRESS> 0.00000 -1655.28759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987800 UPDECI: Nonbond update at step 987820 UPDECI: Nonbond update at step 987840 UPDECI: Nonbond update at step 987860 UPDECI: Nonbond update at step 987880 DYNA> 987900 1975.80000 -3805.64761 2030.24518 -5835.89279 297.55813 DYNA PROP> 21.41525 -3787.93147 2089.25330 17.71614 2235.42291 DYNA INTERN> 697.89577 887.40387 0.00000 395.79105 305.13890 DYNA EXTERN> -1796.71746 -3740.37107 0.00000 -2585.03385 0.00000 DYNA PRESS> 0.00000 -1490.28194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 987900 UPDECI: Nonbond update at step 987920 UPDECI: Nonbond update at step 987940 UPDECI: Nonbond update at step 987960 UPDECI: Nonbond update at step 987980 DYNA> 988000 1976.00000 -3807.81500 2032.75068 -5840.56568 297.92535 DYNA PROP> 20.93947 -3787.51626 2089.28222 20.29875 1822.50760 DYNA INTERN> 671.54503 919.85082 0.00000 384.83055 293.10037 DYNA EXTERN> -1797.84311 -3727.08261 0.00000 -2584.96674 0.00000 DYNA PRESS> 0.00000 -1215.00507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1976.00000 -3807.12765 2039.27089 -5846.39853 298.88096 AVER PROP> 21.10800 -3788.03764 2096.53087 19.09001 2041.60430 AVER INTERN> 662.30129 928.85600 0.00000 384.18850 297.01573 AVER EXTERN> -1828.24171 -3728.69160 0.00000 -2561.82674 0.00000 AVER PRESS> 0.00000 -1361.06953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1976.00000 0.99934 24.23739 24.75615 3.55230 FLUC PROP> 0.18926 0.43039 23.75141 0.98091 766.36461 FLUC INTERN> 17.04288 19.42005 0.00000 12.31563 11.66368 FLUC EXTERN> 23.75901 18.81516 0.00000 16.07500 0.00000 FLUC PRESS> 0.00000 510.90974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.67066280E-05 -2.67066280E-05 E AT STEP 0 : -3788.0243 -3788.0243 CORR. COEFFICIENT : -1.79130536E-02 -1.79130536E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 988000 1976.00000 -3807.81500 2032.75068 -5840.56568 297.92535 DYNA PROP> 20.93947 -3779.59700 2089.28222 28.21800 1822.50760 DYNA INTERN> 671.54503 919.85082 0.00000 384.83055 293.10037 DYNA EXTERN> -1797.84311 -3727.08261 0.00000 -2584.96674 0.00000 DYNA PRESS> 0.00000 -1215.00507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988000 UPDECI: Nonbond update at step 988020 UPDECI: Nonbond update at step 988040 UPDECI: Nonbond update at step 988060 UPDECI: Nonbond update at step 988080 DYNA> 988100 1976.20000 -3807.94156 2022.93272 -5830.87429 296.48640 DYNA PROP> 21.22225 -3788.08412 2080.07279 19.85744 2133.31950 DYNA INTERN> 671.58530 901.95642 0.00000 390.96918 315.80104 DYNA EXTERN> -1793.88357 -3736.83482 0.00000 -2580.46784 0.00000 DYNA PRESS> 0.00000 -1422.21300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988100 UPDECI: Nonbond update at step 988120 UPDECI: Nonbond update at step 988140 UPDECI: Nonbond update at step 988160 UPDECI: Nonbond update at step 988180 DYNA> 988200 1976.40000 -3807.45582 2005.35129 -5812.80711 293.90962 DYNA PROP> 21.02966 -3787.81311 2062.57279 19.64271 2327.48294 DYNA INTERN> 637.76487 937.05087 0.00000 365.77062 325.75743 DYNA EXTERN> -1808.19190 -3689.82275 0.00000 -2581.13625 0.00000 DYNA PRESS> 0.00000 -1551.65529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 988200 1976.40000 -3807.45582 2005.35129 -5812.80711 293.90962 DYNA PROP> 21.02966 -3786.65081 2062.57279 20.80501 2327.48294 DYNA INTERN> 637.76487 937.05087 0.00000 365.77062 325.75743 DYNA EXTERN> -1808.19190 -3689.82275 0.00000 -2581.13625 0.00000 DYNA PRESS> 0.00000 -1551.65529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988200 UPDECI: Nonbond update at step 988220 UPDECI: Nonbond update at step 988240 UPDECI: Nonbond update at step 988260 UPDECI: Nonbond update at step 988280 DYNA> 988300 1976.60000 -3808.15891 2014.43636 -5822.59526 295.24115 DYNA PROP> 21.11813 -3787.83627 2071.72837 20.32264 2397.98735 DYNA INTERN> 698.34261 927.03089 0.00000 373.99296 278.11322 DYNA EXTERN> -1803.40607 -3719.50720 0.00000 -2577.16168 0.00000 DYNA PRESS> 0.00000 -1598.65823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988300 UPDECI: Nonbond update at step 988320 UPDECI: Nonbond update at step 988340 UPDECI: Nonbond update at step 988360 UPDECI: Nonbond update at step 988380 DYNA> 988400 1976.80000 -3806.87752 1998.35046 -5805.22799 292.88356 DYNA PROP> 21.16918 -3787.65119 2056.00321 19.22633 2193.58025 DYNA INTERN> 653.55203 933.00505 0.00000 389.55619 294.68446 DYNA EXTERN> -1825.20844 -3689.74093 0.00000 -2561.07634 0.00000 DYNA PRESS> 0.00000 -1462.38683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 988400 1976.80000 -3806.87752 1998.35046 -5805.22799 292.88356 DYNA PROP> 21.16918 -3789.28184 2056.00321 17.59569 2193.58025 DYNA INTERN> 653.55203 933.00505 0.00000 389.55619 294.68446 DYNA EXTERN> -1825.20844 -3689.74093 0.00000 -2561.07634 0.00000 DYNA PRESS> 0.00000 -1462.38683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988400 UPDECI: Nonbond update at step 988420 UPDECI: Nonbond update at step 988440 UPDECI: Nonbond update at step 988460 UPDECI: Nonbond update at step 988480 DYNA> 988500 1977.00000 -3808.57887 2065.41190 -5873.99077 302.71226 DYNA PROP> 20.92785 -3788.51537 2122.03683 20.06350 2240.32297 DYNA INTERN> 662.78841 896.47964 0.00000 393.18610 281.97794 DYNA EXTERN> -1854.73827 -3666.23041 0.00000 -2587.45419 0.00000 DYNA PRESS> 0.00000 -1493.54864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988500 UPDECI: Nonbond update at step 988520 UPDECI: Nonbond update at step 988540 UPDECI: Nonbond update at step 988560 UPDECI: Nonbond update at step 988580 DYNA> 988600 1977.20000 -3808.81007 2015.34810 -5824.15817 295.37478 DYNA PROP> 21.00068 -3788.84351 2071.53467 19.96656 1496.41590 DYNA INTERN> 649.83683 953.50217 0.00000 389.45485 294.36657 DYNA EXTERN> -1830.44038 -3687.10517 0.00000 -2593.77304 0.00000 DYNA PRESS> 0.00000 -997.61060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 988600 1977.20000 -3808.81007 2015.34810 -5824.15817 295.37478 DYNA PROP> 21.00068 -3793.01523 2071.53467 15.79484 1496.41590 DYNA INTERN> 649.83683 953.50217 0.00000 389.45485 294.36657 DYNA EXTERN> -1830.44038 -3687.10517 0.00000 -2593.77304 0.00000 DYNA PRESS> 0.00000 -997.61060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988600 UPDECI: Nonbond update at step 988620 UPDECI: Nonbond update at step 988640 UPDECI: Nonbond update at step 988660 UPDECI: Nonbond update at step 988680 DYNA> 988700 1977.40000 -3809.26012 2028.20265 -5837.46277 297.25877 DYNA PROP> 21.10190 -3789.06411 2084.75842 20.19601 2801.67126 DYNA INTERN> 666.12515 919.72583 0.00000 380.49169 297.55933 DYNA EXTERN> -1796.53844 -3711.78552 0.00000 -2593.04080 0.00000 DYNA PRESS> 0.00000 -1867.78084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988700 UPDECI: Nonbond update at step 988720 UPDECI: Nonbond update at step 988740 UPDECI: Nonbond update at step 988760 UPDECI: Nonbond update at step 988780 DYNA> 988800 1977.60000 -3808.16544 2018.69452 -5826.85996 295.86524 DYNA PROP> 21.19520 -3788.55472 2075.61465 19.61071 1973.24031 DYNA INTERN> 679.96826 898.16373 0.00000 382.58562 298.16305 DYNA EXTERN> -1795.99178 -3709.26897 0.00000 -2580.47987 0.00000 DYNA PRESS> 0.00000 -1315.49354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 988800 1977.60000 -3808.16544 2018.69452 -5826.85996 295.86524 DYNA PROP> 21.19520 -3781.21343 2075.61465 26.95200 1973.24031 DYNA INTERN> 679.96826 898.16373 0.00000 382.58562 298.16305 DYNA EXTERN> -1795.99178 -3709.26897 0.00000 -2580.47987 0.00000 DYNA PRESS> 0.00000 -1315.49354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988800 UPDECI: Nonbond update at step 988820 UPDECI: Nonbond update at step 988840 UPDECI: Nonbond update at step 988860 UPDECI: Nonbond update at step 988880 DYNA> 988900 1977.80000 -3806.32333 2037.15837 -5843.48171 298.57135 DYNA PROP> 21.46554 -3788.87613 2096.36517 17.44720 2498.42040 DYNA INTERN> 695.30957 916.75012 0.00000 353.44073 311.19989 DYNA EXTERN> -1813.02908 -3712.12671 0.00000 -2595.02622 0.00000 DYNA PRESS> 0.00000 -1665.61360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 988900 UPDECI: Nonbond update at step 988920 UPDECI: Nonbond update at step 988940 UPDECI: Nonbond update at step 988960 UPDECI: Nonbond update at step 988980 DYNA> 989000 1978.00000 -3806.77740 2013.11612 -5819.89352 295.04765 DYNA PROP> 21.29108 -3788.63475 2071.68281 18.14265 1148.22390 DYNA INTERN> 672.23359 941.59606 0.00000 378.43426 287.08588 DYNA EXTERN> -1781.46626 -3725.66491 0.00000 -2592.11215 0.00000 DYNA PRESS> 0.00000 -765.48260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1978.00000 -3807.53496 2020.08030 -5827.61526 296.06834 AVER PROP> 21.17592 -3788.32608 2077.71591 19.20888 2115.85063 AVER INTERN> 666.34114 928.03929 0.00000 379.08815 296.13989 AVER EXTERN> -1810.05744 -3704.00979 0.00000 -2583.15650 0.00000 AVER PRESS> 0.00000 -1410.56709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1978.00000 1.13904 23.88762 24.56293 3.50103 FLUC PROP> 0.21569 0.46455 23.26648 1.15682 619.08076 FLUC INTERN> 17.29554 20.72431 0.00000 12.02177 11.67990 FLUC EXTERN> 19.84121 17.55756 0.00000 9.83589 0.00000 FLUC PRESS> 0.00000 412.72051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.33376027E-03 -1.33376027E-03 E AT STEP 0 : -3787.6585 -3787.6585 CORR. COEFFICIENT : -0.82880855 -0.82880855 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 989000 1978.00000 -3806.77740 2013.11612 -5819.89352 295.04765 DYNA PROP> 21.29108 -3783.77989 2071.68281 22.99751 1148.22390 DYNA INTERN> 672.23359 941.59606 0.00000 378.43426 287.08588 DYNA EXTERN> -1781.46626 -3725.66491 0.00000 -2592.11215 0.00000 DYNA PRESS> 0.00000 -765.48260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989000 UPDECI: Nonbond update at step 989020 UPDECI: Nonbond update at step 989040 UPDECI: Nonbond update at step 989060 UPDECI: Nonbond update at step 989080 DYNA> 989100 1978.20000 -3806.35213 2012.18676 -5818.53888 294.91144 DYNA PROP> 21.45040 -3787.98685 2070.86733 18.36527 1893.04703 DYNA INTERN> 687.66548 917.52844 0.00000 351.20856 325.44373 DYNA EXTERN> -1801.21372 -3710.62683 0.00000 -2588.54454 0.00000 DYNA PRESS> 0.00000 -1262.03136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989100 UPDECI: Nonbond update at step 989120 UPDECI: Nonbond update at step 989140 UPDECI: Nonbond update at step 989160 UPDECI: Nonbond update at step 989180 DYNA> 989200 1978.40000 -3807.87692 2055.77282 -5863.64975 301.29953 DYNA PROP> 21.17886 -3787.79313 2112.81050 20.08380 1127.87669 DYNA INTERN> 650.83086 884.65720 0.00000 359.53946 295.89268 DYNA EXTERN> -1758.60563 -3711.12245 0.00000 -2584.84187 0.00000 DYNA PRESS> 0.00000 -751.91779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 989200 1978.40000 -3807.87692 2055.77282 -5863.64975 301.29953 DYNA PROP> 21.17886 -3784.89942 2112.81050 22.97751 1127.87669 DYNA INTERN> 650.83086 884.65720 0.00000 359.53946 295.89268 DYNA EXTERN> -1758.60563 -3711.12245 0.00000 -2584.84187 0.00000 DYNA PRESS> 0.00000 -751.91779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989200 UPDECI: Nonbond update at step 989220 UPDECI: Nonbond update at step 989240 UPDECI: Nonbond update at step 989260 UPDECI: Nonbond update at step 989280 DYNA> 989300 1978.60000 -3806.65942 1982.96559 -5789.62502 290.62871 DYNA PROP> 21.13605 -3787.93012 2040.83336 18.72930 2367.52094 DYNA INTERN> 642.59174 974.74439 0.00000 373.41643 314.39707 DYNA EXTERN> -1827.21193 -3670.57257 0.00000 -2596.99014 0.00000 DYNA PRESS> 0.00000 -1578.34729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989300 UPDECI: Nonbond update at step 989320 UPDECI: Nonbond update at step 989340 UPDECI: Nonbond update at step 989360 UPDECI: Nonbond update at step 989380 DYNA> 989400 1978.80000 -3807.26221 2001.70258 -5808.96479 293.37485 DYNA PROP> 20.88699 -3786.80108 2058.18351 20.46113 1781.83599 DYNA INTERN> 644.08196 929.28191 0.00000 385.24477 298.28031 DYNA EXTERN> -1764.37445 -3725.93279 0.00000 -2575.54648 0.00000 DYNA PRESS> 0.00000 -1187.89066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 989400 1978.80000 -3807.26221 2001.70258 -5808.96479 293.37485 DYNA PROP> 20.88699 -3778.14600 2058.18351 29.11621 1781.83599 DYNA INTERN> 644.08196 929.28191 0.00000 385.24477 298.28031 DYNA EXTERN> -1764.37445 -3725.93279 0.00000 -2575.54648 0.00000 DYNA PRESS> 0.00000 -1187.89066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989400 UPDECI: Nonbond update at step 989420 UPDECI: Nonbond update at step 989440 UPDECI: Nonbond update at step 989460 UPDECI: Nonbond update at step 989480 DYNA> 989500 1979.00000 -3806.69457 2069.34891 -5876.04348 303.28928 DYNA PROP> 20.99615 -3786.39621 2125.82150 20.29836 2458.38192 DYNA INTERN> 668.07852 951.85151 0.00000 344.55955 271.38028 DYNA EXTERN> -1815.49616 -3728.52969 0.00000 -2567.88749 0.00000 DYNA PRESS> 0.00000 -1638.92128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989500 UPDECI: Nonbond update at step 989520 UPDECI: Nonbond update at step 989540 UPDECI: Nonbond update at step 989560 UPDECI: Nonbond update at step 989580 DYNA> 989600 1979.20000 -3803.51823 1985.39435 -5788.91258 290.98468 DYNA PROP> 21.33432 -3787.30282 2044.85225 16.21541 1390.84013 DYNA INTERN> 655.50909 962.59639 0.00000 362.33548 300.31908 DYNA EXTERN> -1799.51826 -3691.81342 0.00000 -2578.34093 0.00000 DYNA PRESS> 0.00000 -927.22675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 989600 1979.20000 -3803.51823 1985.39435 -5788.91258 290.98468 DYNA PROP> 21.33432 -3794.33218 2044.85225 9.18605 1390.84013 DYNA INTERN> 655.50909 962.59639 0.00000 362.33548 300.31908 DYNA EXTERN> -1799.51826 -3691.81342 0.00000 -2578.34093 0.00000 DYNA PRESS> 0.00000 -927.22675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989600 UPDECI: Nonbond update at step 989620 UPDECI: Nonbond update at step 989640 UPDECI: Nonbond update at step 989660 UPDECI: Nonbond update at step 989680 DYNA> 989700 1979.40000 -3805.03034 1979.34489 -5784.37523 290.09805 DYNA PROP> 21.20497 -3787.25739 2037.55283 17.77295 2727.25593 DYNA INTERN> 683.10242 939.86093 0.00000 372.70484 294.21944 DYNA EXTERN> -1784.68196 -3699.68757 0.00000 -2589.89334 0.00000 DYNA PRESS> 0.00000 -1818.17062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989700 UPDECI: Nonbond update at step 989720 UPDECI: Nonbond update at step 989740 UPDECI: Nonbond update at step 989760 UPDECI: Nonbond update at step 989780 DYNA> 989800 1979.60000 -3806.80968 2017.36692 -5824.17660 295.67066 DYNA PROP> 21.05451 -3787.46488 2073.69603 19.34480 1919.39863 DYNA INTERN> 667.18517 918.64204 0.00000 376.05498 297.47853 DYNA EXTERN> -1797.44004 -3700.91063 0.00000 -2585.18664 0.00000 DYNA PRESS> 0.00000 -1279.59909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 989800 1979.60000 -3806.80968 2017.36692 -5824.17660 295.67066 DYNA PROP> 21.05451 -3785.33706 2073.69603 21.47261 1919.39863 DYNA INTERN> 667.18517 918.64204 0.00000 376.05498 297.47853 DYNA EXTERN> -1797.44004 -3700.91063 0.00000 -2585.18664 0.00000 DYNA PRESS> 0.00000 -1279.59909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989800 UPDECI: Nonbond update at step 989820 UPDECI: Nonbond update at step 989840 UPDECI: Nonbond update at step 989860 UPDECI: Nonbond update at step 989880 DYNA> 989900 1979.80000 -3805.58093 2046.26544 -5851.84637 299.90610 DYNA PROP> 21.06217 -3786.96544 2103.12767 18.61549 1752.59244 DYNA INTERN> 649.35069 937.60936 0.00000 360.84454 287.08190 DYNA EXTERN> -1813.68769 -3691.58312 0.00000 -2581.46204 0.00000 DYNA PRESS> 0.00000 -1168.39496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 989900 UPDECI: Nonbond update at step 989920 UPDECI: Nonbond update at step 989940 UPDECI: Nonbond update at step 989960 UPDECI: Nonbond update at step 989980 DYNA> 990000 1980.00000 -3802.33918 1983.03794 -5785.37712 290.63931 DYNA PROP> 21.57382 -3786.40936 2042.72070 15.92982 467.38422 DYNA INTERN> 678.22075 961.30019 0.00000 366.74717 299.49668 DYNA EXTERN> -1815.77744 -3703.32671 0.00000 -2572.03776 0.00000 DYNA PRESS> 0.00000 -311.58948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1980.00000 -3806.36907 2023.71136 -5830.08044 296.60052 AVER PROP> 21.09070 -3787.27547 2081.00374 19.09360 2089.34836 AVER INTERN> 659.19587 932.11421 0.00000 365.85136 299.60456 AVER EXTERN> -1800.91501 -3702.58119 0.00000 -2583.35024 0.00000 AVER PRESS> 0.00000 -1392.89890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1980.00000 1.40500 24.21777 25.05576 3.54942 FLUC PROP> 0.25569 0.65336 23.49771 1.33190 699.94431 FLUC INTERN> 18.28167 20.78348 0.00000 14.54114 11.70872 FLUC EXTERN> 18.93914 18.05393 0.00000 9.97544 0.00000 FLUC PRESS> 0.00000 466.62954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.56569218E-03 1.56569218E-03 E AT STEP 0 : -3788.0591 -3788.0591 CORR. COEFFICIENT : 0.69176847 0.69176847 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 990000 1980.00000 -3802.33918 1983.03794 -5785.37712 290.63931 DYNA PROP> 21.57382 -3784.98708 2042.72070 17.35209 467.38422 DYNA INTERN> 678.22075 961.30019 0.00000 366.74717 299.49668 DYNA EXTERN> -1815.77744 -3703.32671 0.00000 -2572.03776 0.00000 DYNA PRESS> 0.00000 -311.58948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990000 UPDECI: Nonbond update at step 990020 UPDECI: Nonbond update at step 990040 UPDECI: Nonbond update at step 990060 UPDECI: Nonbond update at step 990080 DYNA> 990100 1980.20000 -3804.86322 1973.48725 -5778.35048 289.23954 DYNA PROP> 21.44409 -3786.84438 2032.16493 18.01885 2689.84018 DYNA INTERN> 678.85171 968.85080 0.00000 366.84784 315.29598 DYNA EXTERN> -1799.26344 -3715.02272 0.00000 -2593.91064 0.00000 DYNA PRESS> 0.00000 -1793.22679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990100 UPDECI: Nonbond update at step 990120 UPDECI: Nonbond update at step 990140 UPDECI: Nonbond update at step 990160 UPDECI: Nonbond update at step 990180 DYNA> 990200 1980.40000 -3807.12796 2075.69773 -5882.82569 304.21978 DYNA PROP> 20.82251 -3786.01282 2131.61435 21.11514 3384.88794 DYNA INTERN> 665.88448 911.91472 0.00000 363.16826 277.96264 DYNA EXTERN> -1815.28285 -3709.73996 0.00000 -2576.73298 0.00000 DYNA PRESS> 0.00000 -2256.59196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 990200 1980.40000 -3807.12796 2075.69773 -5882.82569 304.21978 DYNA PROP> 20.82251 -3787.42722 2131.61435 19.70074 3384.88794 DYNA INTERN> 665.88448 911.91472 0.00000 363.16826 277.96264 DYNA EXTERN> -1815.28285 -3709.73996 0.00000 -2576.73298 0.00000 DYNA PRESS> 0.00000 -2256.59196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990200 UPDECI: Nonbond update at step 990220 UPDECI: Nonbond update at step 990240 UPDECI: Nonbond update at step 990260 UPDECI: Nonbond update at step 990280 DYNA> 990300 1980.60000 -3804.84621 2035.02820 -5839.87441 298.25915 DYNA PROP> 21.20559 -3786.25333 2093.76501 18.59288 2506.59494 DYNA INTERN> 673.74229 910.79747 0.00000 390.37119 301.05476 DYNA EXTERN> -1810.50599 -3714.04554 0.00000 -2591.28859 0.00000 DYNA PRESS> 0.00000 -1671.06329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990300 UPDECI: Nonbond update at step 990320 UPDECI: Nonbond update at step 990340 UPDECI: Nonbond update at step 990360 UPDECI: Nonbond update at step 990380 DYNA> 990400 1980.80000 -3804.93064 2022.54425 -5827.47489 296.42946 DYNA PROP> 21.26940 -3785.81223 2081.09483 19.11841 643.69326 DYNA INTERN> 645.27012 982.14423 0.00000 362.10301 304.66143 DYNA EXTERN> -1833.24774 -3691.74572 0.00000 -2596.66023 0.00000 DYNA PRESS> 0.00000 -429.12884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 990400 1980.80000 -3804.93064 2022.54425 -5827.47489 296.42946 DYNA PROP> 21.26940 -3785.33510 2081.09483 19.59554 643.69326 DYNA INTERN> 645.27012 982.14423 0.00000 362.10301 304.66143 DYNA EXTERN> -1833.24774 -3691.74572 0.00000 -2596.66023 0.00000 DYNA PRESS> 0.00000 -429.12884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990400 UPDECI: Nonbond update at step 990420 UPDECI: Nonbond update at step 990440 UPDECI: Nonbond update at step 990460 UPDECI: Nonbond update at step 990480 DYNA> 990500 1981.00000 -3805.28792 2026.58369 -5831.87161 297.02149 DYNA PROP> 20.97697 -3784.71346 2083.89862 20.57447 2673.04398 DYNA INTERN> 651.86571 953.41477 0.00000 374.80081 287.17626 DYNA EXTERN> -1831.77662 -3683.05330 0.00000 -2584.29925 0.00000 DYNA PRESS> 0.00000 -1782.02932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990500 UPDECI: Nonbond update at step 990520 UPDECI: Nonbond update at step 990540 UPDECI: Nonbond update at step 990560 UPDECI: Nonbond update at step 990580 DYNA> 990600 1981.20000 -3803.68772 2009.70123 -5813.38896 294.54716 DYNA PROP> 21.37412 -3784.80921 2068.26727 18.87851 1005.54743 DYNA INTERN> 654.98330 930.76942 0.00000 380.85494 293.37621 DYNA EXTERN> -1811.41511 -3692.54602 0.00000 -2569.41169 0.00000 DYNA PRESS> 0.00000 -670.36495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 990600 1981.20000 -3803.68772 2009.70123 -5813.38896 294.54716 DYNA PROP> 21.37412 -3781.99489 2068.26727 21.69283 1005.54743 DYNA INTERN> 654.98330 930.76942 0.00000 380.85494 293.37621 DYNA EXTERN> -1811.41511 -3692.54602 0.00000 -2569.41169 0.00000 DYNA PRESS> 0.00000 -670.36495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990600 UPDECI: Nonbond update at step 990620 UPDECI: Nonbond update at step 990640 UPDECI: Nonbond update at step 990660 UPDECI: Nonbond update at step 990680 DYNA> 990700 1981.40000 -3803.88156 2026.69130 -5830.57286 297.03727 DYNA PROP> 21.27599 -3784.82856 2084.87362 19.05300 2260.30791 DYNA INTERN> 688.68674 911.94951 0.00000 374.05121 281.64859 DYNA EXTERN> -1830.12497 -3679.69625 0.00000 -2577.08769 0.00000 DYNA PRESS> 0.00000 -1506.87194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990700 UPDECI: Nonbond update at step 990720 UPDECI: Nonbond update at step 990740 UPDECI: Nonbond update at step 990760 UPDECI: Nonbond update at step 990780 DYNA> 990800 1981.60000 -3805.57679 2020.89791 -5826.47470 296.18817 DYNA PROP> 20.67867 -3784.64360 2077.10517 20.93320 1115.67761 DYNA INTERN> 628.22979 931.76351 0.00000 387.14129 317.93424 DYNA EXTERN> -1850.60250 -3673.94157 0.00000 -2566.99946 0.00000 DYNA PRESS> 0.00000 -743.78507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 990800 1981.60000 -3805.57679 2020.89791 -5826.47470 296.18817 DYNA PROP> 20.67867 -3786.32545 2077.10517 19.25134 1115.67761 DYNA INTERN> 628.22979 931.76351 0.00000 387.14129 317.93424 DYNA EXTERN> -1850.60250 -3673.94157 0.00000 -2566.99946 0.00000 DYNA PRESS> 0.00000 -743.78507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990800 UPDECI: Nonbond update at step 990820 UPDECI: Nonbond update at step 990840 UPDECI: Nonbond update at step 990860 UPDECI: Nonbond update at step 990880 DYNA> 990900 1981.80000 -3805.71374 2071.14914 -5876.86288 303.55313 DYNA PROP> 21.10010 -3785.17344 2128.21699 20.54030 3469.70199 DYNA INTERN> 675.96195 927.31226 0.00000 376.41019 275.28579 DYNA EXTERN> -1824.42624 -3747.43477 0.00000 -2559.97205 0.00000 DYNA PRESS> 0.00000 -2313.13466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 990900 UPDECI: Nonbond update at step 990920 UPDECI: Nonbond update at step 990940 UPDECI: Nonbond update at step 990960 UPDECI: Nonbond update at step 990980 DYNA> 991000 1982.00000 -3803.03838 2035.54817 -5838.58654 298.33535 DYNA PROP> 21.33467 -3784.04143 2093.90287 18.99695 1710.05973 DYNA INTERN> 689.41323 931.48505 0.00000 366.45196 296.60350 DYNA EXTERN> -1831.81377 -3715.33105 0.00000 -2575.39547 0.00000 DYNA PRESS> 0.00000 -1140.03982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1982.00000 -3804.70237 2028.69255 -5833.39493 297.33058 AVER PROP> 21.17249 -3785.38593 2086.63751 19.31644 2045.46895 AVER INTERN> 660.13992 936.32885 0.00000 376.47702 294.73231 AVER EXTERN> -1820.78165 -3702.75549 0.00000 -2577.53589 0.00000 AVER PRESS> 0.00000 -1363.64596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1982.00000 1.21124 23.50806 24.18444 3.44540 FLUC PROP> 0.21379 0.73754 22.86469 1.11910 820.54839 FLUC INTERN> 17.96261 19.97162 0.00000 10.77156 12.04911 FLUC EXTERN> 17.44904 23.38853 0.00000 10.96202 0.00000 FLUC PRESS> 0.00000 547.03226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.20572448E-03 2.20572448E-03 E AT STEP 0 : -3786.4899 -3786.4899 CORR. COEFFICIENT : 0.86332571 0.86332571 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 991000 1982.00000 -3803.03838 2035.54817 -5838.58654 298.33535 DYNA PROP> 21.33467 -3783.79626 2093.90287 19.24212 1710.05973 DYNA INTERN> 689.41323 931.48505 0.00000 366.45196 296.60350 DYNA EXTERN> -1831.81377 -3715.33105 0.00000 -2575.39547 0.00000 DYNA PRESS> 0.00000 -1140.03982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991000 UPDECI: Nonbond update at step 991020 UPDECI: Nonbond update at step 991040 UPDECI: Nonbond update at step 991060 UPDECI: Nonbond update at step 991080 DYNA> 991100 1982.20000 -3805.98442 2081.17803 -5887.16245 305.02299 DYNA PROP> 20.72124 -3783.96138 2136.68070 22.02304 1904.51886 DYNA INTERN> 641.38976 919.17222 0.00000 363.69583 296.06260 DYNA EXTERN> -1821.14899 -3715.68875 0.00000 -2570.64513 0.00000 DYNA PRESS> 0.00000 -1269.67924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991100 UPDECI: Nonbond update at step 991120 UPDECI: Nonbond update at step 991140 UPDECI: Nonbond update at step 991160 UPDECI: Nonbond update at step 991180 DYNA> 991200 1982.40000 -3804.54538 2018.66085 -5823.20623 295.86030 DYNA PROP> 21.22033 -3784.88943 2076.59883 19.65595 1283.37325 DYNA INTERN> 667.09567 941.95817 0.00000 367.44995 295.43983 DYNA EXTERN> -1793.96287 -3730.89927 0.00000 -2570.28771 0.00000 DYNA PRESS> 0.00000 -855.58217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 991200 1982.40000 -3804.54538 2018.66085 -5823.20623 295.86030 DYNA PROP> 21.22033 -3785.81072 2076.59883 18.73466 1283.37325 DYNA INTERN> 667.09567 941.95817 0.00000 367.44995 295.43983 DYNA EXTERN> -1793.96287 -3730.89927 0.00000 -2570.28771 0.00000 DYNA PRESS> 0.00000 -855.58217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991200 UPDECI: Nonbond update at step 991220 UPDECI: Nonbond update at step 991240 UPDECI: Nonbond update at step 991260 UPDECI: Nonbond update at step 991280 DYNA> 991300 1982.60000 -3804.15725 2019.40242 -5823.55967 295.96899 DYNA PROP> 21.24917 -3784.96932 2077.67261 19.18793 1234.24362 DYNA INTERN> 659.74886 902.56105 0.00000 370.46196 305.30536 DYNA EXTERN> -1808.54592 -3669.96099 0.00000 -2583.12999 0.00000 DYNA PRESS> 0.00000 -822.82908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991300 UPDECI: Nonbond update at step 991320 UPDECI: Nonbond update at step 991340 UPDECI: Nonbond update at step 991360 UPDECI: Nonbond update at step 991380 DYNA> 991400 1982.80000 -3804.68100 2015.50517 -5820.18617 295.39780 DYNA PROP> 21.16692 -3785.24935 2073.45458 19.43165 2509.38816 DYNA INTERN> 645.18253 951.40218 0.00000 367.88971 305.45905 DYNA EXTERN> -1790.56726 -3705.60461 0.00000 -2593.94777 0.00000 DYNA PRESS> 0.00000 -1672.92544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 991400 1982.80000 -3804.68100 2015.50517 -5820.18617 295.39780 DYNA PROP> 21.16692 -3784.39375 2073.45458 20.28726 2509.38816 DYNA INTERN> 645.18253 951.40218 0.00000 367.88971 305.45905 DYNA EXTERN> -1790.56726 -3705.60461 0.00000 -2593.94777 0.00000 DYNA PRESS> 0.00000 -1672.92544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991400 UPDECI: Nonbond update at step 991420 UPDECI: Nonbond update at step 991440 UPDECI: Nonbond update at step 991460 UPDECI: Nonbond update at step 991480 DYNA> 991500 1983.00000 -3805.05287 1995.70592 -5800.75879 292.49597 DYNA PROP> 21.16531 -3785.43487 2053.28521 19.61800 2271.18424 DYNA INTERN> 674.22703 950.47505 0.00000 358.91433 296.51769 DYNA EXTERN> -1808.12490 -3670.23869 0.00000 -2602.52930 0.00000 DYNA PRESS> 0.00000 -1514.12282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991500 UPDECI: Nonbond update at step 991520 UPDECI: Nonbond update at step 991540 UPDECI: Nonbond update at step 991560 UPDECI: Nonbond update at step 991580 DYNA> 991600 1983.20000 -3805.20529 1965.67018 -5770.87547 288.09385 DYNA PROP> 21.24401 -3785.37964 2023.32012 19.82565 1651.84170 DYNA INTERN> 670.76269 951.52968 0.00000 389.60894 289.31431 DYNA EXTERN> -1774.48876 -3695.23738 0.00000 -2602.36495 0.00000 DYNA PRESS> 0.00000 -1101.22780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 991600 1983.20000 -3805.20529 1965.67018 -5770.87547 288.09385 DYNA PROP> 21.24401 -3792.38065 2023.32012 12.82464 1651.84170 DYNA INTERN> 670.76269 951.52968 0.00000 389.60894 289.31431 DYNA EXTERN> -1774.48876 -3695.23738 0.00000 -2602.36495 0.00000 DYNA PRESS> 0.00000 -1101.22780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991600 UPDECI: Nonbond update at step 991620 UPDECI: Nonbond update at step 991640 UPDECI: Nonbond update at step 991660 UPDECI: Nonbond update at step 991680 DYNA> 991700 1983.40000 -3806.17497 2034.25108 -5840.42606 298.14525 DYNA PROP> 21.01616 -3785.59999 2091.43954 20.57499 3578.03715 DYNA INTERN> 671.34914 915.21119 0.00000 384.10772 303.86012 DYNA EXTERN> -1786.90535 -3717.08779 0.00000 -2610.96108 0.00000 DYNA PRESS> 0.00000 -2385.35810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991700 UPDECI: Nonbond update at step 991720 UPDECI: Nonbond update at step 991740 UPDECI: Nonbond update at step 991760 UPDECI: Nonbond update at step 991780 DYNA> 991800 1983.60000 -3806.44350 2032.79048 -5839.23398 297.93118 DYNA PROP> 20.73901 -3784.35217 2088.50812 22.09133 3035.11459 DYNA INTERN> 664.65588 936.89148 0.00000 381.48621 296.24639 DYNA EXTERN> -1824.13376 -3696.66086 0.00000 -2597.71932 0.00000 DYNA PRESS> 0.00000 -2023.40972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 991800 1983.60000 -3806.44350 2032.79048 -5839.23398 297.93118 DYNA PROP> 20.73901 -3787.86612 2088.50812 18.57738 3035.11459 DYNA INTERN> 664.65588 936.89148 0.00000 381.48621 296.24639 DYNA EXTERN> -1824.13376 -3696.66086 0.00000 -2597.71932 0.00000 DYNA PRESS> 0.00000 -2023.40972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991800 UPDECI: Nonbond update at step 991820 UPDECI: Nonbond update at step 991840 UPDECI: Nonbond update at step 991860 UPDECI: Nonbond update at step 991880 DYNA> 991900 1983.80000 -3802.62100 2007.85171 -5810.47271 294.27609 DYNA PROP> 21.27480 -3783.72264 2066.29182 18.89837 2092.36223 DYNA INTERN> 698.66410 935.53466 0.00000 357.77143 296.20797 DYNA EXTERN> -1797.71673 -3723.71858 0.00000 -2577.21558 0.00000 DYNA PRESS> 0.00000 -1394.90816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 991900 UPDECI: Nonbond update at step 991920 UPDECI: Nonbond update at step 991940 UPDECI: Nonbond update at step 991960 UPDECI: Nonbond update at step 991980 DYNA> 992000 1984.00000 -3799.66164 2012.14487 -5811.80651 294.90530 DYNA PROP> 21.36536 -3783.01709 2071.94529 16.64455 -119.01862 DYNA INTERN> 637.49116 942.61504 0.00000 389.95910 308.06320 DYNA EXTERN> -1811.80775 -3714.49509 0.00000 -2563.63217 0.00000 DYNA PRESS> 0.00000 79.34575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1984.00000 -3804.09358 2021.19905 -5825.29263 296.23231 AVER PROP> 21.23308 -3784.73880 2079.26045 19.35478 2137.68606 AVER INTERN> 665.82572 935.97263 0.00000 370.56222 295.02284 AVER EXTERN> -1803.17054 -3701.99318 0.00000 -2587.51232 0.00000 AVER PRESS> 0.00000 -1425.12404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1984.00000 1.30415 26.05292 26.55436 3.81838 FLUC PROP> 0.22290 0.68359 25.39997 1.18668 738.36744 FLUC INTERN> 18.36043 19.25516 0.00000 13.55905 12.74622 FLUC EXTERN> 17.73561 19.77169 0.00000 14.16940 0.00000 FLUC PRESS> 0.00000 492.24496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.10742213E-04 3.10742213E-04 E AT STEP 0 : -3784.8943 -3784.8943 CORR. COEFFICIENT : 0.13122506 0.13122506 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 992000 1984.00000 -3799.66164 2012.14487 -5811.80651 294.90530 DYNA PROP> 21.36536 -3772.16719 2071.94529 27.49446 -119.01862 DYNA INTERN> 637.49116 942.61504 0.00000 389.95910 308.06320 DYNA EXTERN> -1811.80775 -3714.49509 0.00000 -2563.63217 0.00000 DYNA PRESS> 0.00000 79.34575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992000 UPDECI: Nonbond update at step 992020 UPDECI: Nonbond update at step 992040 UPDECI: Nonbond update at step 992060 UPDECI: Nonbond update at step 992080 DYNA> 992100 1984.20000 -3802.08841 1992.28020 -5794.36861 291.99388 DYNA PROP> 21.32370 -3783.04769 2050.61568 19.04072 1221.32665 DYNA INTERN> 668.67704 962.67847 0.00000 363.67631 287.81877 DYNA EXTERN> -1772.56276 -3730.74484 0.00000 -2573.91161 0.00000 DYNA PRESS> 0.00000 -814.21777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992100 UPDECI: Nonbond update at step 992120 UPDECI: Nonbond update at step 992140 UPDECI: Nonbond update at step 992160 UPDECI: Nonbond update at step 992180 DYNA> 992200 1984.40000 -3800.74506 2023.89558 -5824.64064 296.62752 DYNA PROP> 21.26055 -3782.49525 2083.07838 18.24981 2490.54959 DYNA INTERN> 671.87177 924.06191 0.00000 348.46846 310.53689 DYNA EXTERN> -1812.71147 -3707.65811 0.00000 -2559.21010 0.00000 DYNA PRESS> 0.00000 -1660.36639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 992200 1984.40000 -3800.74506 2023.89558 -5824.64064 296.62752 DYNA PROP> 21.26055 -3781.31838 2083.07838 19.42668 2490.54959 DYNA INTERN> 671.87177 924.06191 0.00000 348.46846 310.53689 DYNA EXTERN> -1812.71147 -3707.65811 0.00000 -2559.21010 0.00000 DYNA PRESS> 0.00000 -1660.36639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992200 UPDECI: Nonbond update at step 992220 UPDECI: Nonbond update at step 992240 UPDECI: Nonbond update at step 992260 UPDECI: Nonbond update at step 992280 DYNA> 992300 1984.60000 -3802.97252 2076.40706 -5879.37958 304.32374 DYNA PROP> 20.64328 -3782.02963 2132.73208 20.94289 3654.59043 DYNA INTERN> 655.55551 909.54058 0.00000 366.50322 298.99256 DYNA EXTERN> -1846.13533 -3708.75048 0.00000 -2555.08563 0.00000 DYNA PRESS> 0.00000 -2436.39362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992300 UPDECI: Nonbond update at step 992320 UPDECI: Nonbond update at step 992340 UPDECI: Nonbond update at step 992360 UPDECI: Nonbond update at step 992380 DYNA> 992400 1984.80000 -3802.37646 2052.82119 -5855.19765 300.86693 DYNA PROP> 21.10624 -3782.35082 2110.56283 20.02564 2890.64267 DYNA INTERN> 659.77686 921.25644 0.00000 383.23516 299.82052 DYNA EXTERN> -1829.63561 -3746.04012 0.00000 -2543.61091 0.00000 DYNA PRESS> 0.00000 -1927.09511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 992400 1984.80000 -3802.37646 2052.82119 -5855.19765 300.86693 DYNA PROP> 21.10624 -3784.82697 2110.56283 17.54949 2890.64267 DYNA INTERN> 659.77686 921.25644 0.00000 383.23516 299.82052 DYNA EXTERN> -1829.63561 -3746.04012 0.00000 -2543.61091 0.00000 DYNA PRESS> 0.00000 -1927.09511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992400 UPDECI: Nonbond update at step 992420 UPDECI: Nonbond update at step 992440 UPDECI: Nonbond update at step 992460 UPDECI: Nonbond update at step 992480 DYNA> 992500 1985.00000 -3800.00014 1983.52845 -5783.52858 290.71120 DYNA PROP> 21.56311 -3782.78488 2043.63746 17.21526 1425.93251 DYNA INTERN> 678.97634 973.85449 0.00000 372.03482 307.92079 DYNA EXTERN> -1822.26966 -3735.94566 0.00000 -2558.09971 0.00000 DYNA PRESS> 0.00000 -950.62168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992500 UPDECI: Nonbond update at step 992520 UPDECI: Nonbond update at step 992540 UPDECI: Nonbond update at step 992560 UPDECI: Nonbond update at step 992580 DYNA> 992600 1985.20000 -3802.09995 2039.74526 -5841.84521 298.95049 DYNA PROP> 21.41006 -3782.63461 2097.97403 19.46534 1702.62700 DYNA INTERN> 664.33778 929.74433 0.00000 354.10131 322.46563 DYNA EXTERN> -1816.39374 -3744.83839 0.00000 -2551.26214 0.00000 DYNA PRESS> 0.00000 -1135.08467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 992600 1985.20000 -3802.09995 2039.74526 -5841.84521 298.95049 DYNA PROP> 21.41006 -3784.70923 2097.97403 17.39071 1702.62700 DYNA INTERN> 664.33778 929.74433 0.00000 354.10131 322.46563 DYNA EXTERN> -1816.39374 -3744.83839 0.00000 -2551.26214 0.00000 DYNA PRESS> 0.00000 -1135.08467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992600 UPDECI: Nonbond update at step 992620 UPDECI: Nonbond update at step 992640 UPDECI: Nonbond update at step 992660 UPDECI: Nonbond update at step 992680 DYNA> 992700 1985.40000 -3801.65733 2059.63145 -5861.28878 301.86506 DYNA PROP> 21.38330 -3782.07303 2117.95383 19.58430 1486.86840 DYNA INTERN> 692.15390 921.40553 0.00000 360.82961 284.49636 DYNA EXTERN> -1820.27905 -3749.79077 0.00000 -2550.10436 0.00000 DYNA PRESS> 0.00000 -991.24560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992700 UPDECI: Nonbond update at step 992720 UPDECI: Nonbond update at step 992740 UPDECI: Nonbond update at step 992760 UPDECI: Nonbond update at step 992780 DYNA> 992800 1985.60000 -3801.74559 2003.44457 -5805.19016 293.63016 DYNA PROP> 21.37296 -3781.86213 2061.84273 19.88346 2103.06787 DYNA INTERN> 678.70268 936.83779 0.00000 380.38323 288.81303 DYNA EXTERN> -1839.14457 -3677.35112 0.00000 -2573.43118 0.00000 DYNA PRESS> 0.00000 -1402.04525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 992800 1985.60000 -3801.74559 2003.44457 -5805.19016 293.63016 DYNA PROP> 21.37296 -3779.27347 2061.84273 22.47211 2103.06787 DYNA INTERN> 678.70268 936.83779 0.00000 380.38323 288.81303 DYNA EXTERN> -1839.14457 -3677.35112 0.00000 -2573.43118 0.00000 DYNA PRESS> 0.00000 -1402.04525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992800 UPDECI: Nonbond update at step 992820 UPDECI: Nonbond update at step 992840 UPDECI: Nonbond update at step 992860 UPDECI: Nonbond update at step 992880 DYNA> 992900 1985.80000 -3800.07458 1968.51868 -5768.59327 288.51133 DYNA PROP> 21.61513 -3782.40370 2028.41349 17.67088 1793.38294 DYNA INTERN> 681.00997 964.27072 0.00000 378.80002 321.34456 DYNA EXTERN> -1836.89910 -3684.75551 0.00000 -2592.36393 0.00000 DYNA PRESS> 0.00000 -1195.58863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 992900 UPDECI: Nonbond update at step 992920 UPDECI: Nonbond update at step 992940 UPDECI: Nonbond update at step 992960 UPDECI: Nonbond update at step 992980 DYNA> 993000 1986.00000 -3803.14249 2037.54893 -5840.69142 298.62859 DYNA PROP> 21.09037 -3783.37933 2095.29237 19.76316 2939.37017 DYNA INTERN> 662.86591 935.79148 0.00000 378.71099 295.81696 DYNA EXTERN> -1827.39047 -3694.39937 0.00000 -2592.08691 0.00000 DYNA PRESS> 0.00000 -1959.58011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1986.00000 -3801.76136 2034.45884 -5836.22020 298.17570 AVER PROP> 21.25845 -3782.38701 2092.58336 19.37435 2041.12358 AVER INTERN> 671.40648 929.21909 0.00000 373.59107 297.96329 AVER EXTERN> -1827.67722 -3717.69632 0.00000 -2563.02660 0.00000 AVER PRESS> 0.00000 -1360.74906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1986.00000 1.10512 24.78299 25.41912 3.63226 FLUC PROP> 0.21654 0.42646 24.16841 1.13281 826.27131 FLUC INTERN> 16.88634 19.51673 0.00000 13.87253 12.80455 FLUC EXTERN> 20.28920 23.72462 0.00000 16.31281 0.00000 FLUC PRESS> 0.00000 550.84754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.72176515E-04 4.72176515E-04 E AT STEP 0 : -3782.6233 -3782.6233 CORR. COEFFICIENT : 0.31962313 0.31962313 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 993000 1986.00000 -3803.14249 2037.54893 -5840.69142 298.62859 DYNA PROP> 21.09037 -3783.34762 2095.29237 19.79487 2939.37017 DYNA INTERN> 662.86591 935.79148 0.00000 378.71099 295.81696 DYNA EXTERN> -1827.39047 -3694.39937 0.00000 -2592.08691 0.00000 DYNA PRESS> 0.00000 -1959.58011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993000 UPDECI: Nonbond update at step 993020 UPDECI: Nonbond update at step 993040 UPDECI: Nonbond update at step 993060 UPDECI: Nonbond update at step 993080 DYNA> 993100 1986.20000 -3803.57729 2033.36083 -5836.93812 298.01477 DYNA PROP> 21.23263 -3783.40397 2091.30887 20.17331 1936.62329 DYNA INTERN> 662.93775 865.40241 0.00000 398.50477 325.04888 DYNA EXTERN> -1808.13579 -3700.04576 0.00000 -2580.65039 0.00000 DYNA PRESS> 0.00000 -1291.08219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993100 UPDECI: Nonbond update at step 993120 UPDECI: Nonbond update at step 993140 UPDECI: Nonbond update at step 993160 UPDECI: Nonbond update at step 993180 DYNA> 993200 1986.40000 -3803.12007 2031.89283 -5835.01290 297.79962 DYNA PROP> 21.14147 -3782.17004 2089.92074 20.95003 1990.43990 DYNA INTERN> 667.96197 938.99975 0.00000 382.71273 283.75006 DYNA EXTERN> -1819.74535 -3707.98127 0.00000 -2580.71080 0.00000 DYNA PRESS> 0.00000 -1326.95993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 993200 1986.40000 -3803.12007 2031.89283 -5835.01290 297.79962 DYNA PROP> 21.14147 -3782.76007 2089.92074 20.36000 1990.43990 DYNA INTERN> 667.96197 938.99975 0.00000 382.71273 283.75006 DYNA EXTERN> -1819.74535 -3707.98127 0.00000 -2580.71080 0.00000 DYNA PRESS> 0.00000 -1326.95993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993200 UPDECI: Nonbond update at step 993220 UPDECI: Nonbond update at step 993240 UPDECI: Nonbond update at step 993260 UPDECI: Nonbond update at step 993280 DYNA> 993300 1986.60000 -3799.96994 2008.96066 -5808.93059 294.43862 DYNA PROP> 21.61423 -3782.04366 2069.03724 17.92627 2563.58745 DYNA INTERN> 677.17913 970.32048 0.00000 380.40662 290.96036 DYNA EXTERN> -1841.52956 -3723.04536 0.00000 -2563.22226 0.00000 DYNA PRESS> 0.00000 -1709.05830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993300 UPDECI: Nonbond update at step 993320 UPDECI: Nonbond update at step 993340 UPDECI: Nonbond update at step 993360 UPDECI: Nonbond update at step 993380 DYNA> 993400 1986.80000 -3801.32577 2023.23993 -5824.56570 296.53143 DYNA PROP> 21.50054 -3781.98576 2082.35248 19.34001 3113.72252 DYNA INTERN> 675.15010 940.49833 0.00000 381.26670 295.57863 DYNA EXTERN> -1841.95199 -3708.89148 0.00000 -2566.21600 0.00000 DYNA PRESS> 0.00000 -2075.81501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 993400 1986.80000 -3801.32577 2023.23993 -5824.56570 296.53143 DYNA PROP> 21.50054 -3781.05607 2082.35248 20.26969 3113.72252 DYNA INTERN> 675.15010 940.49833 0.00000 381.26670 295.57863 DYNA EXTERN> -1841.95199 -3708.89148 0.00000 -2566.21600 0.00000 DYNA PRESS> 0.00000 -2075.81501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993400 UPDECI: Nonbond update at step 993420 UPDECI: Nonbond update at step 993440 UPDECI: Nonbond update at step 993460 UPDECI: Nonbond update at step 993480 DYNA> 993500 1987.00000 -3801.63982 2045.88588 -5847.52570 299.85047 DYNA PROP> 21.48138 -3782.10818 2104.78743 19.53164 1626.73727 DYNA INTERN> 671.99442 935.79356 0.00000 369.58789 288.04677 DYNA EXTERN> -1829.66696 -3728.44015 0.00000 -2554.84121 0.00000 DYNA PRESS> 0.00000 -1084.49151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993500 UPDECI: Nonbond update at step 993520 UPDECI: Nonbond update at step 993540 UPDECI: Nonbond update at step 993560 UPDECI: Nonbond update at step 993580 DYNA> 993600 1987.20000 -3800.97620 2012.63759 -5813.61379 294.97752 DYNA PROP> 21.32762 -3782.61414 2071.98354 18.36206 1718.53363 DYNA INTERN> 683.41209 937.26484 0.00000 362.71640 308.28205 DYNA EXTERN> -1848.97231 -3683.11210 0.00000 -2573.20476 0.00000 DYNA PRESS> 0.00000 -1145.68909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 993600 1987.20000 -3800.97620 2012.63759 -5813.61379 294.97752 DYNA PROP> 21.32762 -3777.97243 2071.98354 23.00377 1718.53363 DYNA INTERN> 683.41209 937.26484 0.00000 362.71640 308.28205 DYNA EXTERN> -1848.97231 -3683.11210 0.00000 -2573.20476 0.00000 DYNA PRESS> 0.00000 -1145.68909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993600 UPDECI: Nonbond update at step 993620 UPDECI: Nonbond update at step 993640 UPDECI: Nonbond update at step 993660 UPDECI: Nonbond update at step 993680 DYNA> 993700 1987.40000 -3802.75987 2052.56958 -5855.32945 300.83006 DYNA PROP> 21.01282 -3782.23964 2109.81007 20.52023 2444.39038 DYNA INTERN> 685.83517 975.87581 0.00000 356.98409 290.99686 DYNA EXTERN> -1870.20759 -3721.21718 0.00000 -2573.59661 0.00000 DYNA PRESS> 0.00000 -1629.59358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993700 UPDECI: Nonbond update at step 993720 UPDECI: Nonbond update at step 993740 UPDECI: Nonbond update at step 993760 UPDECI: Nonbond update at step 993780 DYNA> 993800 1987.60000 -3803.94692 2055.09568 -5859.04260 301.20029 DYNA PROP> 20.86844 -3782.19025 2111.47558 21.75667 1159.24812 DYNA INTERN> 646.54921 945.01184 0.00000 370.42827 308.30887 DYNA EXTERN> -1830.77894 -3729.00250 0.00000 -2569.55934 0.00000 DYNA PRESS> 0.00000 -772.83208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 993800 1987.60000 -3803.94692 2055.09568 -5859.04260 301.20029 DYNA PROP> 20.86844 -3783.34767 2111.47558 20.59924 1159.24812 DYNA INTERN> 646.54921 945.01184 0.00000 370.42827 308.30887 DYNA EXTERN> -1830.77894 -3729.00250 0.00000 -2569.55934 0.00000 DYNA PRESS> 0.00000 -772.83208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993800 UPDECI: Nonbond update at step 993820 UPDECI: Nonbond update at step 993840 UPDECI: Nonbond update at step 993860 UPDECI: Nonbond update at step 993880 DYNA> 993900 1987.80000 -3800.18174 2003.22260 -5803.40434 293.59763 DYNA PROP> 21.75288 -3782.35220 2063.34000 17.82953 1808.47835 DYNA INTERN> 707.82636 933.08175 0.00000 364.55627 296.29073 DYNA EXTERN> -1800.01318 -3736.12384 0.00000 -2569.02244 0.00000 DYNA PRESS> 0.00000 -1205.65223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 993900 UPDECI: Nonbond update at step 993920 UPDECI: Nonbond update at step 993940 UPDECI: Nonbond update at step 993960 UPDECI: Nonbond update at step 993980 DYNA> 994000 1988.00000 -3799.95129 2024.46228 -5824.41357 296.71058 DYNA PROP> 21.51255 -3781.19222 2083.34619 18.75908 1313.70853 DYNA INTERN> 677.54514 914.37093 0.00000 380.67667 289.79541 DYNA EXTERN> -1816.59968 -3714.36254 0.00000 -2555.83950 0.00000 DYNA PRESS> 0.00000 -875.80569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1988.00000 -3801.83057 2029.74389 -5831.57446 297.48466 AVER PROP> 21.33162 -3782.30641 2088.32353 19.52416 2112.45601 AVER INTERN> 676.06146 931.11850 0.00000 372.65729 297.99665 AVER EXTERN> -1827.00660 -3712.74208 0.00000 -2569.65968 0.00000 AVER PRESS> 0.00000 -1408.30401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1988.00000 1.32837 24.89121 25.72067 3.64812 FLUC PROP> 0.25306 0.55935 24.05933 1.33145 748.06746 FLUC INTERN> 19.53168 22.08682 0.00000 11.69526 12.75001 FLUC EXTERN> 20.26491 18.83612 0.00000 10.17699 0.00000 FLUC PRESS> 0.00000 498.71164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.06442413E-04 9.06442413E-04 E AT STEP 0 : -3782.7601 -3782.7601 CORR. COEFFICIENT : 0.46780899 0.46780899 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 994000 1988.00000 -3799.95129 2024.46228 -5824.41357 296.71058 DYNA PROP> 21.51255 -3782.60069 2083.34619 17.35060 1313.70853 DYNA INTERN> 677.54514 914.37093 0.00000 380.67667 289.79541 DYNA EXTERN> -1816.59968 -3714.36254 0.00000 -2555.83950 0.00000 DYNA PRESS> 0.00000 -875.80569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994000 UPDECI: Nonbond update at step 994020 UPDECI: Nonbond update at step 994040 UPDECI: Nonbond update at step 994060 UPDECI: Nonbond update at step 994080 DYNA> 994100 1988.20000 -3800.69669 2024.66861 -5825.36530 296.74082 DYNA PROP> 21.51274 -3781.99064 2084.13944 18.70605 2927.52195 DYNA INTERN> 712.28152 912.09096 0.00000 378.07426 302.86856 DYNA EXTERN> -1842.09109 -3714.05920 0.00000 -2574.53031 0.00000 DYNA PRESS> 0.00000 -1951.68130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994100 UPDECI: Nonbond update at step 994120 UPDECI: Nonbond update at step 994140 UPDECI: Nonbond update at step 994160 UPDECI: Nonbond update at step 994180 DYNA> 994200 1988.40000 -3802.54249 2047.05317 -5849.59566 300.02156 DYNA PROP> 21.00442 -3781.78277 2104.70987 20.75972 2640.69141 DYNA INTERN> 658.25143 951.17726 0.00000 369.98612 265.36188 DYNA EXTERN> -1852.36283 -3663.74870 0.00000 -2578.26082 0.00000 DYNA PRESS> 0.00000 -1760.46094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 994200 1988.40000 -3802.54249 2047.05317 -5849.59566 300.02156 DYNA PROP> 21.00442 -3780.20706 2104.70987 22.33543 2640.69141 DYNA INTERN> 658.25143 951.17726 0.00000 369.98612 265.36188 DYNA EXTERN> -1852.36283 -3663.74870 0.00000 -2578.26082 0.00000 DYNA PRESS> 0.00000 -1760.46094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994200 UPDECI: Nonbond update at step 994220 UPDECI: Nonbond update at step 994240 UPDECI: Nonbond update at step 994260 UPDECI: Nonbond update at step 994280 DYNA> 994300 1988.60000 -3801.28765 2028.97260 -5830.26024 297.37162 DYNA PROP> 21.53802 -3782.24070 2088.03614 19.04695 1145.06199 DYNA INTERN> 678.97015 913.61179 0.00000 366.79045 307.46326 DYNA EXTERN> -1833.13056 -3692.81163 0.00000 -2571.15370 0.00000 DYNA PRESS> 0.00000 -763.37466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994300 UPDECI: Nonbond update at step 994320 UPDECI: Nonbond update at step 994340 UPDECI: Nonbond update at step 994360 UPDECI: Nonbond update at step 994380 DYNA> 994400 1988.80000 -3802.81778 2017.02996 -5819.84774 295.62128 DYNA PROP> 21.24072 -3782.05887 2074.21526 20.75891 2373.94725 DYNA INTERN> 663.73850 941.63280 0.00000 395.81819 283.31512 DYNA EXTERN> -1820.94644 -3713.00632 0.00000 -2570.39959 0.00000 DYNA PRESS> 0.00000 -1582.63150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 994400 1988.80000 -3802.81778 2017.02996 -5819.84774 295.62128 DYNA PROP> 21.24072 -3788.62388 2074.21526 14.19390 2373.94725 DYNA INTERN> 663.73850 941.63280 0.00000 395.81819 283.31512 DYNA EXTERN> -1820.94644 -3713.00632 0.00000 -2570.39959 0.00000 DYNA PRESS> 0.00000 -1582.63150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994400 UPDECI: Nonbond update at step 994420 UPDECI: Nonbond update at step 994440 UPDECI: Nonbond update at step 994460 UPDECI: Nonbond update at step 994480 DYNA> 994500 1989.00000 -3799.18389 2026.88015 -5826.06404 297.06494 DYNA PROP> 21.70491 -3781.58423 2087.09920 17.59966 2134.56891 DYNA INTERN> 692.86511 932.61322 0.00000 370.17410 304.20794 DYNA EXTERN> -1831.96341 -3720.91922 0.00000 -2573.04178 0.00000 DYNA PRESS> 0.00000 -1423.04594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994500 UPDECI: Nonbond update at step 994520 UPDECI: Nonbond update at step 994540 UPDECI: Nonbond update at step 994560 UPDECI: Nonbond update at step 994580 DYNA> 994600 1989.20000 -3801.41199 2057.04365 -5858.45564 301.48579 DYNA PROP> 21.23111 -3780.94324 2114.54168 20.46875 698.46418 DYNA INTERN> 641.14021 921.04888 0.00000 356.91119 310.77550 DYNA EXTERN> -1800.82500 -3721.28045 0.00000 -2566.22598 0.00000 DYNA PRESS> 0.00000 -465.64279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 994600 1989.20000 -3801.41199 2057.04365 -5858.45564 301.48579 DYNA PROP> 21.23111 -3781.96012 2114.54168 19.45187 698.46418 DYNA INTERN> 641.14021 921.04888 0.00000 356.91119 310.77550 DYNA EXTERN> -1800.82500 -3721.28045 0.00000 -2566.22598 0.00000 DYNA PRESS> 0.00000 -465.64279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994600 UPDECI: Nonbond update at step 994620 UPDECI: Nonbond update at step 994640 UPDECI: Nonbond update at step 994660 UPDECI: Nonbond update at step 994680 DYNA> 994700 1989.40000 -3799.67008 2025.62030 -5825.29038 296.88030 DYNA PROP> 21.34827 -3780.91455 2084.56384 18.75553 1169.15207 DYNA INTERN> 674.68012 924.78712 0.00000 376.38465 287.28348 DYNA EXTERN> -1818.70764 -3695.35136 0.00000 -2574.36676 0.00000 DYNA PRESS> 0.00000 -779.43471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994700 UPDECI: Nonbond update at step 994720 UPDECI: Nonbond update at step 994740 UPDECI: Nonbond update at step 994760 UPDECI: Nonbond update at step 994780 DYNA> 994800 1989.60000 -3800.02278 2000.78554 -5800.80833 293.24045 DYNA PROP> 21.23455 -3780.66214 2059.00765 19.36064 1890.43752 DYNA INTERN> 662.14237 951.50312 0.00000 375.82331 313.90053 DYNA EXTERN> -1825.42906 -3699.98922 0.00000 -2578.75937 0.00000 DYNA PRESS> 0.00000 -1260.29168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 994800 1989.60000 -3800.02278 2000.78554 -5800.80833 293.24045 DYNA PROP> 21.23455 -3786.65830 2059.00765 13.36448 1890.43752 DYNA INTERN> 662.14237 951.50312 0.00000 375.82331 313.90053 DYNA EXTERN> -1825.42906 -3699.98922 0.00000 -2578.75937 0.00000 DYNA PRESS> 0.00000 -1260.29168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994800 UPDECI: Nonbond update at step 994820 UPDECI: Nonbond update at step 994840 UPDECI: Nonbond update at step 994860 UPDECI: Nonbond update at step 994880 DYNA> 994900 1989.80000 -3800.36312 2061.77835 -5862.14147 302.17972 DYNA PROP> 21.19052 -3779.79953 2118.83314 20.56359 2744.76716 DYNA INTERN> 680.38896 925.55188 0.00000 347.54110 298.03696 DYNA EXTERN> -1817.61416 -3732.36963 0.00000 -2563.67657 0.00000 DYNA PRESS> 0.00000 -1829.84478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 994900 UPDECI: Nonbond update at step 994920 UPDECI: Nonbond update at step 994940 UPDECI: Nonbond update at step 994960 UPDECI: Nonbond update at step 994980 DYNA> 995000 1990.00000 -3799.31338 1999.44446 -5798.75784 293.04390 DYNA PROP> 21.19495 -3779.69420 2057.72672 19.61918 1801.74395 DYNA INTERN> 665.15593 954.48539 0.00000 368.78595 307.21813 DYNA EXTERN> -1812.51100 -3718.29215 0.00000 -2563.60010 0.00000 DYNA PRESS> 0.00000 -1201.16264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1990.00000 -3800.66392 2029.61033 -5830.27425 297.46509 AVER PROP> 21.35728 -3781.16894 2088.09521 19.49499 2070.82716 AVER INTERN> 676.39934 930.77045 0.00000 369.79786 299.54628 AVER EXTERN> -1824.65111 -3709.87380 0.00000 -2572.26326 0.00000 AVER PRESS> 0.00000 -1380.55144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1990.00000 1.35531 26.06370 26.60468 3.81997 FLUC PROP> 0.22147 0.78179 25.41704 1.18267 748.46152 FLUC INTERN> 18.19055 19.54596 0.00000 13.71172 12.02158 FLUC EXTERN> 17.76744 23.06382 0.00000 6.29986 0.00000 FLUC PRESS> 0.00000 498.97435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21145748E-03 2.21145748E-03 E AT STEP 0 : -3782.2758 -3782.2758 CORR. COEFFICIENT : 0.81658108 0.81658108 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 995000 1990.00000 -3799.31338 1999.44446 -5798.75784 293.04390 DYNA PROP> 21.19495 -3782.04470 2057.72672 17.26868 1801.74395 DYNA INTERN> 665.15593 954.48539 0.00000 368.78595 307.21813 DYNA EXTERN> -1812.51100 -3718.29215 0.00000 -2563.60010 0.00000 DYNA PRESS> 0.00000 -1201.16264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995000 UPDECI: Nonbond update at step 995020 UPDECI: Nonbond update at step 995040 UPDECI: Nonbond update at step 995060 UPDECI: Nonbond update at step 995080 DYNA> 995100 1990.20000 -3796.39869 1995.57727 -5791.97595 292.47711 DYNA PROP> 21.79539 -3780.03924 2056.36379 16.35945 1394.51559 DYNA INTERN> 687.62626 953.49455 0.00000 370.86686 310.94913 DYNA EXTERN> -1799.10182 -3751.27155 0.00000 -2564.53939 0.00000 DYNA PRESS> 0.00000 -929.67706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995100 UPDECI: Nonbond update at step 995120 UPDECI: Nonbond update at step 995140 UPDECI: Nonbond update at step 995160 UPDECI: Nonbond update at step 995180 DYNA> 995200 1990.40000 -3800.33687 2060.16890 -5860.50577 301.94383 DYNA PROP> 21.17408 -3779.77637 2117.62309 20.56049 1442.87678 DYNA INTERN> 662.99830 940.23081 0.00000 381.20818 306.48475 DYNA EXTERN> -1838.40621 -3750.75269 0.00000 -2562.26889 0.00000 DYNA PRESS> 0.00000 -961.91786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 995200 1990.40000 -3800.33687 2060.16890 -5860.50577 301.94383 DYNA PROP> 21.17408 -3785.17826 2117.62309 15.15861 1442.87678 DYNA INTERN> 662.99830 940.23081 0.00000 381.20818 306.48475 DYNA EXTERN> -1838.40621 -3750.75269 0.00000 -2562.26889 0.00000 DYNA PRESS> 0.00000 -961.91786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995200 UPDECI: Nonbond update at step 995220 UPDECI: Nonbond update at step 995240 UPDECI: Nonbond update at step 995260 UPDECI: Nonbond update at step 995280 DYNA> 995300 1990.60000 -3798.53316 2005.36432 -5803.89749 293.91153 DYNA PROP> 21.41983 -3779.61926 2064.38939 18.91390 2591.21780 DYNA INTERN> 688.50107 954.71275 0.00000 356.97655 314.36987 DYNA EXTERN> -1861.85600 -3703.62456 0.00000 -2552.97716 0.00000 DYNA PRESS> 0.00000 -1727.47853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995300 UPDECI: Nonbond update at step 995320 UPDECI: Nonbond update at step 995340 UPDECI: Nonbond update at step 995360 UPDECI: Nonbond update at step 995380 DYNA> 995400 1990.80000 -3797.99724 2066.73629 -5864.73353 302.90637 DYNA PROP> 21.47276 -3779.66002 2125.90917 18.33721 961.80409 DYNA INTERN> 665.20063 907.44904 0.00000 388.73033 315.93200 DYNA EXTERN> -1864.33692 -3725.42372 0.00000 -2552.28489 0.00000 DYNA PRESS> 0.00000 -641.20273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 995400 1990.80000 -3797.99724 2066.73629 -5864.73353 302.90637 DYNA PROP> 21.47276 -3775.71710 2125.90917 22.28013 961.80409 DYNA INTERN> 665.20063 907.44904 0.00000 388.73033 315.93200 DYNA EXTERN> -1864.33692 -3725.42372 0.00000 -2552.28489 0.00000 DYNA PRESS> 0.00000 -641.20273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995400 UPDECI: Nonbond update at step 995420 UPDECI: Nonbond update at step 995440 UPDECI: Nonbond update at step 995460 UPDECI: Nonbond update at step 995480 DYNA> 995500 1991.00000 -3798.87398 2055.05293 -5853.92691 301.19402 DYNA PROP> 21.39160 -3779.27391 2113.57292 19.60006 2432.63886 DYNA INTERN> 684.22319 916.68588 0.00000 374.52556 293.54647 DYNA EXTERN> -1860.01919 -3722.56906 0.00000 -2540.31977 0.00000 DYNA PRESS> 0.00000 -1621.75924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995500 UPDECI: Nonbond update at step 995520 UPDECI: Nonbond update at step 995540 UPDECI: Nonbond update at step 995560 UPDECI: Nonbond update at step 995580 DYNA> 995600 1991.20000 -3799.72445 2032.24473 -5831.96918 297.85119 DYNA PROP> 21.03606 -3778.91761 2089.14530 20.80685 3462.67961 DYNA INTERN> 656.70440 939.05989 0.00000 369.12396 310.72446 DYNA EXTERN> -1859.81177 -3703.39147 0.00000 -2544.37867 0.00000 DYNA PRESS> 0.00000 -2308.45307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 995600 1991.20000 -3799.72445 2032.24473 -5831.96918 297.85119 DYNA PROP> 21.03606 -3780.48451 2089.14530 19.23995 3462.67961 DYNA INTERN> 656.70440 939.05989 0.00000 369.12396 310.72446 DYNA EXTERN> -1859.81177 -3703.39147 0.00000 -2544.37867 0.00000 DYNA PRESS> 0.00000 -2308.45307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995600 UPDECI: Nonbond update at step 995620 UPDECI: Nonbond update at step 995640 UPDECI: Nonbond update at step 995660 UPDECI: Nonbond update at step 995680 DYNA> 995700 1991.40000 -3798.51103 2026.09735 -5824.60838 296.95022 DYNA PROP> 21.10105 -3778.73918 2083.42442 19.77185 1433.68920 DYNA INTERN> 663.73887 956.40580 0.00000 357.29401 317.20074 DYNA EXTERN> -1862.34797 -3722.89395 0.00000 -2534.00589 0.00000 DYNA PRESS> 0.00000 -955.79280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995700 UPDECI: Nonbond update at step 995720 UPDECI: Nonbond update at step 995740 UPDECI: Nonbond update at step 995760 UPDECI: Nonbond update at step 995780 DYNA> 995800 1991.60000 -3796.17849 2007.24723 -5803.42572 294.18749 DYNA PROP> 21.61506 -3778.23847 2066.85347 17.94002 1138.75375 DYNA INTERN> 690.72641 921.26511 0.00000 394.41807 325.18304 DYNA EXTERN> -1866.52969 -3732.62393 0.00000 -2535.86473 0.00000 DYNA PRESS> 0.00000 -759.16917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 995800 1991.60000 -3796.17849 2007.24723 -5803.42572 294.18749 DYNA PROP> 21.61506 -3781.36833 2066.85347 14.81016 1138.75375 DYNA INTERN> 690.72641 921.26511 0.00000 394.41807 325.18304 DYNA EXTERN> -1866.52969 -3732.62393 0.00000 -2535.86473 0.00000 DYNA PRESS> 0.00000 -759.16917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995800 UPDECI: Nonbond update at step 995820 UPDECI: Nonbond update at step 995840 UPDECI: Nonbond update at step 995860 UPDECI: Nonbond update at step 995880 DYNA> 995900 1991.80000 -3797.37685 2043.35834 -5840.73519 299.48003 DYNA PROP> 21.19426 -3777.73072 2101.29201 19.64613 1851.59991 DYNA INTERN> 635.58945 944.46409 0.00000 395.42891 306.05112 DYNA EXTERN> -1851.52243 -3734.68029 0.00000 -2536.06604 0.00000 DYNA PRESS> 0.00000 -1234.39994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 995900 UPDECI: Nonbond update at step 995920 UPDECI: Nonbond update at step 995940 UPDECI: Nonbond update at step 995960 UPDECI: Nonbond update at step 995980 DYNA> 996000 1992.00000 -3798.06789 2033.48784 -5831.55573 298.03339 DYNA PROP> 21.16449 -3777.43793 2090.27252 20.62996 3578.92537 DYNA INTERN> 694.91790 924.96554 0.00000 369.29733 316.17634 DYNA EXTERN> -1871.07007 -3726.20151 0.00000 -2539.64125 0.00000 DYNA PRESS> 0.00000 -2385.95024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1992.00000 -3798.36970 2040.94530 -5839.31500 299.12637 AVER PROP> 21.30915 -3778.95096 2099.19788 19.41874 2117.21087 AVER INTERN> 667.66976 939.11450 0.00000 374.88665 308.22140 AVER EXTERN> -1857.59464 -3722.71226 0.00000 -2548.90041 0.00000 AVER PRESS> 0.00000 -1411.47391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1992.00000 1.38640 23.13140 23.77936 3.39020 FLUC PROP> 0.19975 0.87809 22.53231 1.12978 742.15642 FLUC INTERN> 17.03769 19.98883 0.00000 11.94015 13.01100 FLUC EXTERN> 24.44310 17.58201 0.00000 11.51536 0.00000 FLUC PRESS> 0.00000 494.77095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.69733496E-03 2.69733496E-03 E AT STEP 0 : -3780.3010 -3780.3010 CORR. COEFFICIENT : 0.88675765 0.88675765 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 996000 1992.00000 -3798.06789 2033.48784 -5831.55573 298.03339 DYNA PROP> 21.16449 -3777.92063 2090.27252 20.14726 3578.92537 DYNA INTERN> 694.91790 924.96554 0.00000 369.29733 316.17634 DYNA EXTERN> -1871.07007 -3726.20151 0.00000 -2539.64125 0.00000 DYNA PRESS> 0.00000 -2385.95024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996000 UPDECI: Nonbond update at step 996020 UPDECI: Nonbond update at step 996040 UPDECI: Nonbond update at step 996060 UPDECI: Nonbond update at step 996080 DYNA> 996100 1992.20000 -3794.51195 2020.10056 -5814.61251 296.07131 DYNA PROP> 21.55944 -3777.12237 2080.36131 17.38959 2492.83853 DYNA INTERN> 653.99384 946.93941 0.00000 392.58348 298.76330 DYNA EXTERN> -1858.51758 -3719.67679 0.00000 -2528.69817 0.00000 DYNA PRESS> 0.00000 -1661.89236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996100 UPDECI: Nonbond update at step 996120 UPDECI: Nonbond update at step 996140 UPDECI: Nonbond update at step 996160 UPDECI: Nonbond update at step 996180 DYNA> 996200 1992.40000 -3796.09131 2052.23991 -5848.33123 300.78174 DYNA PROP> 21.36591 -3777.01171 2111.02848 19.07960 2116.89823 DYNA INTERN> 664.79631 971.97797 0.00000 354.75619 298.67693 DYNA EXTERN> -1883.16896 -3727.44958 0.00000 -2527.92009 0.00000 DYNA PRESS> 0.00000 -1411.26548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 996200 1992.40000 -3796.09131 2052.23991 -5848.33123 300.78174 DYNA PROP> 21.36591 -3775.63447 2111.02848 20.45685 2116.89823 DYNA INTERN> 664.79631 971.97797 0.00000 354.75619 298.67693 DYNA EXTERN> -1883.16896 -3727.44958 0.00000 -2527.92009 0.00000 DYNA PRESS> 0.00000 -1411.26548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996200 UPDECI: Nonbond update at step 996220 UPDECI: Nonbond update at step 996240 UPDECI: Nonbond update at step 996260 UPDECI: Nonbond update at step 996280 DYNA> 996300 1992.60000 -3795.16325 2023.34119 -5818.50444 296.54627 DYNA PROP> 21.34818 -3776.32974 2082.00791 18.83351 2447.61052 DYNA INTERN> 650.11192 941.29270 0.00000 405.59331 300.33251 DYNA EXTERN> -1868.89826 -3718.73630 0.00000 -2528.20033 0.00000 DYNA PRESS> 0.00000 -1631.74035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996300 UPDECI: Nonbond update at step 996320 UPDECI: Nonbond update at step 996340 UPDECI: Nonbond update at step 996360 UPDECI: Nonbond update at step 996380 DYNA> 996400 1992.80000 -3795.91392 2012.25103 -5808.16495 294.92086 DYNA PROP> 21.39593 -3776.86282 2071.03734 19.05111 1256.60740 DYNA INTERN> 649.79601 969.14164 0.00000 360.47329 325.81613 DYNA EXTERN> -1862.70287 -3709.57924 0.00000 -2541.10993 0.00000 DYNA PRESS> 0.00000 -837.73827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 996400 1992.80000 -3795.91392 2012.25103 -5808.16495 294.92086 DYNA PROP> 21.39593 -3777.66769 2071.03734 18.24624 1256.60740 DYNA INTERN> 649.79601 969.14164 0.00000 360.47329 325.81613 DYNA EXTERN> -1862.70287 -3709.57924 0.00000 -2541.10993 0.00000 DYNA PRESS> 0.00000 -837.73827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996400 UPDECI: Nonbond update at step 996420 UPDECI: Nonbond update at step 996440 UPDECI: Nonbond update at step 996460 UPDECI: Nonbond update at step 996480 DYNA> 996500 1993.00000 -3796.59240 2002.60247 -5799.19487 293.50674 DYNA PROP> 21.48457 -3778.18935 2061.70378 18.40304 1781.55252 DYNA INTERN> 674.67322 955.44466 0.00000 386.67861 299.93367 DYNA EXTERN> -1855.81453 -3699.69939 0.00000 -2560.41111 0.00000 DYNA PRESS> 0.00000 -1187.70168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996500 UPDECI: Nonbond update at step 996520 UPDECI: Nonbond update at step 996540 UPDECI: Nonbond update at step 996560 UPDECI: Nonbond update at step 996580 DYNA> 996600 1993.20000 -3795.87445 2007.53965 -5803.41410 294.23035 DYNA PROP> 21.66091 -3778.38243 2066.86724 17.49202 1040.56329 DYNA INTERN> 678.86629 925.04711 0.00000 347.68266 295.55246 DYNA EXTERN> -1800.52463 -3697.78010 0.00000 -2552.25788 0.00000 DYNA PRESS> 0.00000 -693.70886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 996600 1993.20000 -3795.87445 2007.53965 -5803.41410 294.23035 DYNA PROP> 21.66091 -3773.13529 2066.86724 22.73916 1040.56329 DYNA INTERN> 678.86629 925.04711 0.00000 347.68266 295.55246 DYNA EXTERN> -1800.52463 -3697.78010 0.00000 -2552.25788 0.00000 DYNA PRESS> 0.00000 -693.70886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996600 UPDECI: Nonbond update at step 996620 UPDECI: Nonbond update at step 996640 UPDECI: Nonbond update at step 996660 UPDECI: Nonbond update at step 996680 DYNA> 996700 1993.40000 -3797.77776 1996.25446 -5794.03222 292.57636 DYNA PROP> 21.28526 -3778.87915 2054.51863 18.89861 2547.27571 DYNA INTERN> 672.20713 973.02234 0.00000 378.89539 306.50479 DYNA EXTERN> -1870.59014 -3685.79058 0.00000 -2568.28115 0.00000 DYNA PRESS> 0.00000 -1698.18381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996700 UPDECI: Nonbond update at step 996720 UPDECI: Nonbond update at step 996740 UPDECI: Nonbond update at step 996760 UPDECI: Nonbond update at step 996780 DYNA> 996800 1993.60000 -3798.63676 2016.77405 -5815.41081 295.58377 DYNA PROP> 21.49837 -3779.25583 2075.09407 19.38093 1416.52131 DYNA INTERN> 667.78520 910.11965 0.00000 412.35997 281.34396 DYNA EXTERN> -1817.20303 -3689.85828 0.00000 -2579.95828 0.00000 DYNA PRESS> 0.00000 -944.34754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 996800 1993.60000 -3798.63676 2016.77405 -5815.41081 295.58377 DYNA PROP> 21.49837 -3779.37343 2075.09407 19.26333 1416.52131 DYNA INTERN> 667.78520 910.11965 0.00000 412.35997 281.34396 DYNA EXTERN> -1817.20303 -3689.85828 0.00000 -2579.95828 0.00000 DYNA PRESS> 0.00000 -944.34754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996800 UPDECI: Nonbond update at step 996820 UPDECI: Nonbond update at step 996840 UPDECI: Nonbond update at step 996860 UPDECI: Nonbond update at step 996880 DYNA> 996900 1993.80000 -3798.02057 2038.92931 -5836.94987 298.83090 DYNA PROP> 21.30503 -3779.27552 2097.96986 18.74505 2445.81616 DYNA INTERN> 657.58287 962.43375 0.00000 390.91583 299.84377 DYNA EXTERN> -1838.20524 -3732.06759 0.00000 -2577.45325 0.00000 DYNA PRESS> 0.00000 -1630.54411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 996900 UPDECI: Nonbond update at step 996920 UPDECI: Nonbond update at step 996940 UPDECI: Nonbond update at step 996960 UPDECI: Nonbond update at step 996980 DYNA> 997000 1994.00000 -3799.58308 2049.70396 -5849.28705 300.41006 DYNA PROP> 21.05342 -3778.75771 2106.93076 20.82537 2663.86919 DYNA INTERN> 654.62238 928.87073 0.00000 401.21791 290.39962 DYNA EXTERN> -1862.14319 -3695.16582 0.00000 -2567.08867 0.00000 DYNA PRESS> 0.00000 -1775.91280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1994.00000 -3797.23464 2034.38626 -5831.62090 298.16506 AVER PROP> 21.30053 -3777.82776 2092.61098 19.40688 2131.98069 AVER INTERN> 666.61399 936.57947 0.00000 381.28863 300.95345 AVER EXTERN> -1846.51751 -3718.58707 0.00000 -2551.95185 0.00000 AVER PRESS> 0.00000 -1421.32046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1994.00000 1.57317 23.99673 24.58900 3.51702 FLUC PROP> 0.24624 1.06968 23.27770 1.27836 831.78630 FLUC INTERN> 18.84488 21.16462 0.00000 14.35661 12.19517 FLUC EXTERN> 24.15363 18.07185 0.00000 20.02696 0.00000 FLUC PRESS> 0.00000 554.52420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.17562289E-03 -3.17562289E-03 E AT STEP 0 : -3776.2384 -3776.2384 CORR. COEFFICIENT : -0.85700522 -0.85700522 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 997000 1994.00000 -3799.58308 2049.70396 -5849.28705 300.41006 DYNA PROP> 21.05342 -3784.43772 2106.93076 15.14537 2663.86919 DYNA INTERN> 654.62238 928.87073 0.00000 401.21791 290.39962 DYNA EXTERN> -1862.14319 -3695.16582 0.00000 -2567.08867 0.00000 DYNA PRESS> 0.00000 -1775.91280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997000 UPDECI: Nonbond update at step 997020 UPDECI: Nonbond update at step 997040 UPDECI: Nonbond update at step 997060 UPDECI: Nonbond update at step 997080 DYNA> 997100 1994.20000 -3796.79757 2046.13356 -5842.93113 299.88678 DYNA PROP> 21.27889 -3777.71492 2104.94083 19.08265 1145.30650 DYNA INTERN> 665.40380 932.47715 0.00000 374.36439 306.05020 DYNA EXTERN> -1794.38577 -3771.32359 0.00000 -2555.51731 0.00000 DYNA PRESS> 0.00000 -763.53767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997100 UPDECI: Nonbond update at step 997120 UPDECI: Nonbond update at step 997140 UPDECI: Nonbond update at step 997160 UPDECI: Nonbond update at step 997180 DYNA> 997200 1994.40000 -3795.12406 1978.53037 -5773.65442 289.97867 DYNA PROP> 21.43711 -3776.50585 2037.59070 18.61821 1948.01407 DYNA INTERN> 653.57042 998.80034 0.00000 404.04423 299.11167 DYNA EXTERN> -1883.89607 -3696.85063 0.00000 -2548.43438 0.00000 DYNA PRESS> 0.00000 -1298.67604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 997200 1994.40000 -3795.12406 1978.53037 -5773.65442 289.97867 DYNA PROP> 21.43711 -3776.84462 2037.59070 18.27943 1948.01407 DYNA INTERN> 653.57042 998.80034 0.00000 404.04423 299.11167 DYNA EXTERN> -1883.89607 -3696.85063 0.00000 -2548.43438 0.00000 DYNA PRESS> 0.00000 -1298.67604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997200 UPDECI: Nonbond update at step 997220 UPDECI: Nonbond update at step 997240 UPDECI: Nonbond update at step 997260 UPDECI: Nonbond update at step 997280 DYNA> 997300 1994.60000 -3795.71592 2011.79866 -5807.51458 294.85456 DYNA PROP> 21.35203 -3776.27085 2070.58768 19.44507 2466.89348 DYNA INTERN> 671.01630 940.97682 0.00000 378.48407 291.44084 DYNA EXTERN> -1807.82766 -3744.86427 0.00000 -2536.74068 0.00000 DYNA PRESS> 0.00000 -1644.59565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997300 UPDECI: Nonbond update at step 997320 UPDECI: Nonbond update at step 997340 UPDECI: Nonbond update at step 997360 UPDECI: Nonbond update at step 997380 DYNA> 997400 1994.80000 -3796.34544 2027.91956 -5824.26500 297.21728 DYNA PROP> 21.26033 -3777.49499 2086.69235 18.85045 1578.49958 DYNA INTERN> 664.89381 924.92867 0.00000 376.67761 301.60548 DYNA EXTERN> -1845.43756 -3710.19243 0.00000 -2536.74060 0.00000 DYNA PRESS> 0.00000 -1052.33305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 997400 1994.80000 -3796.34544 2027.91956 -5824.26500 297.21728 DYNA PROP> 21.26033 -3788.19147 2086.69235 8.15397 1578.49958 DYNA INTERN> 664.89381 924.92867 0.00000 376.67761 301.60548 DYNA EXTERN> -1845.43756 -3710.19243 0.00000 -2536.74060 0.00000 DYNA PRESS> 0.00000 -1052.33305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997400 UPDECI: Nonbond update at step 997420 UPDECI: Nonbond update at step 997440 UPDECI: Nonbond update at step 997460 UPDECI: Nonbond update at step 997480 DYNA> 997500 1995.00000 -3796.62523 2009.02536 -5805.65058 294.44810 DYNA PROP> 21.23674 -3776.93945 2067.27789 19.68577 3736.73748 DYNA INTERN> 671.24901 929.03452 0.00000 386.04426 298.67382 DYNA EXTERN> -1837.99216 -3702.87749 0.00000 -2549.78255 0.00000 DYNA PRESS> 0.00000 -2491.15832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997500 UPDECI: Nonbond update at step 997520 UPDECI: Nonbond update at step 997540 UPDECI: Nonbond update at step 997560 UPDECI: Nonbond update at step 997580 DYNA> 997600 1995.20000 -3794.87948 2046.30473 -5841.18421 299.91186 DYNA PROP> 21.31629 -3776.65251 2105.15204 18.22697 2429.17519 DYNA INTERN> 667.28193 915.89245 0.00000 387.40855 303.29079 DYNA EXTERN> -1847.06612 -3714.65491 0.00000 -2553.33690 0.00000 DYNA PRESS> 0.00000 -1619.45013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 997600 1995.20000 -3794.87948 2046.30473 -5841.18421 299.91186 DYNA PROP> 21.31629 -3773.52988 2105.15204 21.34960 2429.17519 DYNA INTERN> 667.28193 915.89245 0.00000 387.40855 303.29079 DYNA EXTERN> -1847.06612 -3714.65491 0.00000 -2553.33690 0.00000 DYNA PRESS> 0.00000 -1619.45013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997600 UPDECI: Nonbond update at step 997620 UPDECI: Nonbond update at step 997640 UPDECI: Nonbond update at step 997660 UPDECI: Nonbond update at step 997680 DYNA> 997700 1995.40000 -3799.28144 2072.76218 -5872.04362 303.78954 DYNA PROP> 20.75039 -3777.29012 2127.74218 21.99132 2545.67216 DYNA INTERN> 625.05247 934.95054 0.00000 364.79553 311.09785 DYNA EXTERN> -1824.65548 -3731.11467 0.00000 -2552.16986 0.00000 DYNA PRESS> 0.00000 -1697.11477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997700 UPDECI: Nonbond update at step 997720 UPDECI: Nonbond update at step 997740 UPDECI: Nonbond update at step 997760 UPDECI: Nonbond update at step 997780 DYNA> 997800 1995.60000 -3797.31608 2049.86442 -5847.18050 300.43358 DYNA PROP> 20.96566 -3777.31581 2106.63749 20.00027 2954.56399 DYNA INTERN> 653.78216 889.34433 0.00000 377.09988 282.96861 DYNA EXTERN> -1787.37123 -3716.70844 0.00000 -2546.29581 0.00000 DYNA PRESS> 0.00000 -1969.70933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 997800 1995.60000 -3797.31608 2049.86442 -5847.18050 300.43358 DYNA PROP> 20.96566 -3777.11582 2106.63749 20.20025 2954.56399 DYNA INTERN> 653.78216 889.34433 0.00000 377.09988 282.96861 DYNA EXTERN> -1787.37123 -3716.70844 0.00000 -2546.29581 0.00000 DYNA PRESS> 0.00000 -1969.70933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997800 UPDECI: Nonbond update at step 997820 UPDECI: Nonbond update at step 997840 UPDECI: Nonbond update at step 997860 UPDECI: Nonbond update at step 997880 DYNA> 997900 1995.80000 -3798.48676 2041.99549 -5840.48226 299.28029 DYNA PROP> 20.70643 -3778.13897 2098.00823 20.34779 1163.25604 DYNA INTERN> 601.82608 942.97973 0.00000 393.40772 308.88654 DYNA EXTERN> -1818.18478 -3705.84808 0.00000 -2563.54947 0.00000 DYNA PRESS> 0.00000 -775.50403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 997900 UPDECI: Nonbond update at step 997920 UPDECI: Nonbond update at step 997940 UPDECI: Nonbond update at step 997960 UPDECI: Nonbond update at step 997980 DYNA> 998000 1996.00000 -3797.16515 2034.98848 -5832.15363 298.25332 DYNA PROP> 21.14152 -3777.67002 2092.16199 19.49514 2506.58806 DYNA INTERN> 676.97381 924.22746 0.00000 378.42015 277.09957 DYNA EXTERN> -1828.07914 -3690.25775 0.00000 -2570.53774 0.00000 DYNA PRESS> 0.00000 -1671.05871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1996.00000 -3796.49738 2033.07809 -5829.57547 297.97333 AVER PROP> 21.19939 -3777.15426 2091.10783 19.34312 2042.82026 AVER INTERN> 659.12103 929.87241 0.00000 379.28217 301.56890 AVER EXTERN> -1829.59601 -3718.84463 0.00000 -2550.97935 0.00000 AVER PRESS> 0.00000 -1361.88017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1996.00000 1.23966 27.51898 28.09479 4.03325 FLUC PROP> 0.23677 0.70117 27.01163 1.16082 865.87376 FLUC INTERN> 18.97788 22.12961 0.00000 10.93992 13.08762 FLUC EXTERN> 22.67938 24.26650 0.00000 9.60978 0.00000 FLUC PRESS> 0.00000 577.24918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.75239316E-04 -3.75239316E-04 E AT STEP 0 : -3776.9665 -3776.9665 CORR. COEFFICIENT : -0.15448841 -0.15448841 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 998000 1996.00000 -3797.16515 2034.98848 -5832.15363 298.25332 DYNA PROP> 21.14152 -3780.04677 2092.16199 17.11838 2506.58806 DYNA INTERN> 676.97381 924.22746 0.00000 378.42015 277.09957 DYNA EXTERN> -1828.07914 -3690.25775 0.00000 -2570.53774 0.00000 DYNA PRESS> 0.00000 -1671.05871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998000 UPDECI: Nonbond update at step 998020 UPDECI: Nonbond update at step 998040 UPDECI: Nonbond update at step 998060 UPDECI: Nonbond update at step 998080 DYNA> 998100 1996.20000 -3795.81162 2031.97043 -5827.78204 297.81099 DYNA PROP> 21.10445 -3777.64039 2090.40177 18.17122 1661.52658 DYNA INTERN> 637.17595 926.11230 0.00000 365.61788 328.32748 DYNA EXTERN> -1818.87774 -3697.32421 0.00000 -2568.81369 0.00000 DYNA PRESS> 0.00000 -1107.68439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998100 UPDECI: Nonbond update at step 998120 UPDECI: Nonbond update at step 998140 UPDECI: Nonbond update at step 998160 UPDECI: Nonbond update at step 998180 DYNA> 998200 1996.40000 -3796.74719 2065.98380 -5862.73099 302.79608 DYNA PROP> 21.07280 -3777.49021 2123.55928 19.25698 3145.55069 DYNA INTERN> 666.52409 914.53530 0.00000 377.06952 307.72564 DYNA EXTERN> -1840.78292 -3720.96318 0.00000 -2566.83945 0.00000 DYNA PRESS> 0.00000 -2097.03379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 998200 1996.40000 -3796.74719 2065.98380 -5862.73099 302.79608 DYNA PROP> 21.07280 -3775.45276 2123.55928 21.29442 3145.55069 DYNA INTERN> 666.52409 914.53530 0.00000 377.06952 307.72564 DYNA EXTERN> -1840.78292 -3720.96318 0.00000 -2566.83945 0.00000 DYNA PRESS> 0.00000 -2097.03379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998200 UPDECI: Nonbond update at step 998220 UPDECI: Nonbond update at step 998240 UPDECI: Nonbond update at step 998260 UPDECI: Nonbond update at step 998280 DYNA> 998300 1996.60000 -3794.68403 2006.92645 -5801.61048 294.14048 DYNA PROP> 21.36408 -3776.78945 2066.54037 17.89458 2602.84451 DYNA INTERN> 653.02177 963.68291 0.00000 388.33235 322.12117 DYNA EXTERN> -1841.45108 -3733.15031 0.00000 -2554.16729 0.00000 DYNA PRESS> 0.00000 -1735.22967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998300 UPDECI: Nonbond update at step 998320 UPDECI: Nonbond update at step 998340 UPDECI: Nonbond update at step 998360 UPDECI: Nonbond update at step 998380 DYNA> 998400 1996.80000 -3795.50809 2016.04749 -5811.55559 295.47728 DYNA PROP> 21.12681 -3776.31203 2074.05978 19.19606 1988.99934 DYNA INTERN> 673.14141 943.84868 0.00000 377.09135 302.05029 DYNA EXTERN> -1849.09208 -3707.36777 0.00000 -2551.22748 0.00000 DYNA PRESS> 0.00000 -1325.99956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 998400 1996.80000 -3795.50809 2016.04749 -5811.55559 295.47728 DYNA PROP> 21.12681 -3768.04680 2074.05978 27.46130 1988.99934 DYNA INTERN> 673.14141 943.84868 0.00000 377.09135 302.05029 DYNA EXTERN> -1849.09208 -3707.36777 0.00000 -2551.22748 0.00000 DYNA PRESS> 0.00000 -1325.99956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998400 UPDECI: Nonbond update at step 998420 UPDECI: Nonbond update at step 998440 UPDECI: Nonbond update at step 998460 UPDECI: Nonbond update at step 998480 DYNA> 998500 1997.00000 -3794.08742 2023.00382 -5817.09123 296.49682 DYNA PROP> 21.32339 -3775.76893 2082.20263 18.31848 2789.02895 DYNA INTERN> 661.73109 988.29243 0.00000 368.76734 310.65236 DYNA EXTERN> -1858.78136 -3747.94097 0.00000 -2539.81211 0.00000 DYNA PRESS> 0.00000 -1859.35263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998500 UPDECI: Nonbond update at step 998520 UPDECI: Nonbond update at step 998540 UPDECI: Nonbond update at step 998560 UPDECI: Nonbond update at step 998580 DYNA> 998600 1997.20000 -3795.98561 2004.23517 -5800.22078 293.74604 DYNA PROP> 21.10009 -3776.39424 2061.84518 19.59138 1151.19172 DYNA INTERN> 641.72437 951.35933 0.00000 378.61654 320.91100 DYNA EXTERN> -1801.19944 -3761.86175 0.00000 -2529.77084 0.00000 DYNA PRESS> 0.00000 -767.46115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 998600 1997.20000 -3795.98561 2004.23517 -5800.22078 293.74604 DYNA PROP> 21.10009 -3770.52472 2061.84518 25.46089 1151.19172 DYNA INTERN> 641.72437 951.35933 0.00000 378.61654 320.91100 DYNA EXTERN> -1801.19944 -3761.86175 0.00000 -2529.77084 0.00000 DYNA PRESS> 0.00000 -767.46115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998600 UPDECI: Nonbond update at step 998620 UPDECI: Nonbond update at step 998640 UPDECI: Nonbond update at step 998660 UPDECI: Nonbond update at step 998680 DYNA> 998700 1997.40000 -3796.52087 2059.36587 -5855.88674 301.82614 DYNA PROP> 21.13575 -3776.70758 2116.94164 19.81329 2826.28888 DYNA INTERN> 652.69798 921.62136 0.00000 385.47684 302.44947 DYNA EXTERN> -1863.16286 -3703.92508 0.00000 -2551.04445 0.00000 DYNA PRESS> 0.00000 -1884.19258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998700 UPDECI: Nonbond update at step 998720 UPDECI: Nonbond update at step 998740 UPDECI: Nonbond update at step 998760 UPDECI: Nonbond update at step 998780 DYNA> 998800 1997.60000 -3796.63777 2011.21173 -5807.84950 294.76854 DYNA PROP> 21.26392 -3777.24695 2069.44396 19.39082 1153.32258 DYNA INTERN> 667.75349 929.78769 0.00000 381.21984 296.25463 DYNA EXTERN> -1794.30742 -3735.05380 0.00000 -2553.50393 0.00000 DYNA PRESS> 0.00000 -768.88172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 998800 1997.60000 -3796.63777 2011.21173 -5807.84950 294.76854 DYNA PROP> 21.26392 -3777.12444 2069.44396 19.51333 1153.32258 DYNA INTERN> 667.75349 929.78769 0.00000 381.21984 296.25463 DYNA EXTERN> -1794.30742 -3735.05380 0.00000 -2553.50393 0.00000 DYNA PRESS> 0.00000 -768.88172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998800 UPDECI: Nonbond update at step 998820 UPDECI: Nonbond update at step 998840 UPDECI: Nonbond update at step 998860 UPDECI: Nonbond update at step 998880 DYNA> 998900 1997.80000 -3796.41137 1999.31209 -5795.72346 293.02450 DYNA PROP> 21.28561 -3777.09577 2057.97131 19.31560 1737.77181 DYNA INTERN> 674.73048 942.15731 0.00000 391.63647 314.39067 DYNA EXTERN> -1849.32107 -3696.82179 0.00000 -2572.49554 0.00000 DYNA PRESS> 0.00000 -1158.51454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 998900 UPDECI: Nonbond update at step 998920 UPDECI: Nonbond update at step 998940 UPDECI: Nonbond update at step 998960 UPDECI: Nonbond update at step 998980 DYNA> 999000 1998.00000 -3798.20356 2037.07817 -5835.28172 298.55959 DYNA PROP> 21.30222 -3777.84221 2094.77418 20.36135 1796.72072 DYNA INTERN> 659.86468 914.09542 0.00000 366.88157 291.87801 DYNA EXTERN> -1795.07869 -3713.38393 0.00000 -2559.53879 0.00000 DYNA PRESS> 0.00000 -1197.81381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 1998.00000 -3796.13698 2032.10578 -5828.24276 297.83083 AVER PROP> 21.17927 -3776.79966 2090.12022 19.33732 2102.81950 AVER INTERN> 658.54295 931.76036 0.00000 383.98628 302.66936 AVER EXTERN> -1834.42226 -3716.27645 0.00000 -2554.50299 0.00000 AVER PRESS> 0.00000 -1401.87966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1998.00000 1.10252 24.33242 24.95592 3.56622 FLUC PROP> 0.20761 0.59407 23.78160 1.04006 763.69492 FLUC INTERN> 17.65541 21.10508 0.00000 13.11027 11.63091 FLUC EXTERN> 21.92043 20.15380 0.00000 12.73351 0.00000 FLUC PRESS> 0.00000 509.12995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.57562573E-04 2.57562573E-04 E AT STEP 0 : -3776.9286 -3776.9286 CORR. COEFFICIENT : 0.12515753 0.12515753 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 999000 1998.00000 -3798.20356 2037.07817 -5835.28172 298.55959 DYNA PROP> 21.30222 -3783.91398 2094.77418 14.28957 1796.72072 DYNA INTERN> 659.86468 914.09542 0.00000 366.88157 291.87801 DYNA EXTERN> -1795.07869 -3713.38393 0.00000 -2559.53879 0.00000 DYNA PRESS> 0.00000 -1197.81381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999000 UPDECI: Nonbond update at step 999020 UPDECI: Nonbond update at step 999040 UPDECI: Nonbond update at step 999060 UPDECI: Nonbond update at step 999080 DYNA> 999100 1998.20000 -3797.34664 2041.74777 -5839.09441 299.24398 DYNA PROP> 21.28278 -3777.05965 2099.84048 20.28699 3772.24291 DYNA INTERN> 671.94312 950.56845 0.00000 367.80202 283.80587 DYNA EXTERN> -1833.69228 -3718.24934 0.00000 -2561.27225 0.00000 DYNA PRESS> 0.00000 -2514.82861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999100 UPDECI: Nonbond update at step 999120 UPDECI: Nonbond update at step 999140 UPDECI: Nonbond update at step 999160 UPDECI: Nonbond update at step 999180 DYNA> 999200 1998.40000 -3795.62717 2017.21085 -5812.83802 295.64779 DYNA PROP> 21.29742 -3776.12755 2075.73059 19.49962 1682.03900 DYNA INTERN> 649.98284 983.59349 0.00000 387.20869 304.93500 DYNA EXTERN> -1851.58110 -3734.08588 0.00000 -2552.89106 0.00000 DYNA PRESS> 0.00000 -1121.35933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 999200 1998.40000 -3795.62717 2017.21085 -5812.83802 295.64779 DYNA PROP> 21.29742 -3779.12573 2075.73059 16.50144 1682.03900 DYNA INTERN> 649.98284 983.59349 0.00000 387.20869 304.93500 DYNA EXTERN> -1851.58110 -3734.08588 0.00000 -2552.89106 0.00000 DYNA PRESS> 0.00000 -1121.35933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999200 UPDECI: Nonbond update at step 999220 UPDECI: Nonbond update at step 999240 UPDECI: Nonbond update at step 999260 UPDECI: Nonbond update at step 999280 DYNA> 999300 1998.60000 -3794.34184 2065.47006 -5859.81190 302.72078 DYNA PROP> 21.18569 -3774.90654 2124.15372 19.43530 2221.83632 DYNA INTERN> 697.00910 912.73174 0.00000 369.49933 304.70800 DYNA EXTERN> -1847.37787 -3764.05989 0.00000 -2532.32231 0.00000 DYNA PRESS> 0.00000 -1481.22421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999300 UPDECI: Nonbond update at step 999320 UPDECI: Nonbond update at step 999340 UPDECI: Nonbond update at step 999360 UPDECI: Nonbond update at step 999380 DYNA> 999400 1998.80000 -3793.15236 2031.57182 -5824.72418 297.75257 DYNA PROP> 21.19601 -3773.83255 2089.89911 19.31981 1997.93132 DYNA INTERN> 662.62620 955.14626 0.00000 375.60471 287.31985 DYNA EXTERN> -1834.02158 -3753.37490 0.00000 -2518.02473 0.00000 DYNA PRESS> 0.00000 -1331.95421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 999400 1998.80000 -3793.15236 2031.57182 -5824.72418 297.75257 DYNA PROP> 21.19601 -3774.22815 2089.89911 18.92421 1997.93132 DYNA INTERN> 662.62620 955.14626 0.00000 375.60471 287.31985 DYNA EXTERN> -1834.02158 -3753.37490 0.00000 -2518.02473 0.00000 DYNA PRESS> 0.00000 -1331.95421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999400 UPDECI: Nonbond update at step 999420 UPDECI: Nonbond update at step 999440 UPDECI: Nonbond update at step 999460 UPDECI: Nonbond update at step 999480 DYNA> 999500 1999.00000 -3791.43356 1979.21582 -5770.64938 290.07913 DYNA PROP> 21.38983 -3774.20868 2039.49204 17.22487 1367.60916 DYNA INTERN> 665.18913 968.55362 0.00000 380.95950 315.27122 DYNA EXTERN> -1826.91349 -3725.16186 0.00000 -2548.54750 0.00000 DYNA PRESS> 0.00000 -911.73944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999500 UPDECI: Nonbond update at step 999520 UPDECI: Nonbond update at step 999540 UPDECI: Nonbond update at step 999560 UPDECI: Nonbond update at step 999580 DYNA> 999600 1999.20000 -3795.44901 2060.35509 -5855.80410 301.97112 DYNA PROP> 21.08980 -3775.37343 2117.76008 20.07558 1473.61774 DYNA INTERN> 645.28720 948.65017 0.00000 382.94245 280.12667 DYNA EXTERN> -1814.36977 -3740.99444 0.00000 -2557.44639 0.00000 DYNA PRESS> 0.00000 -982.41183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 999600 1999.20000 -3795.44901 2060.35509 -5855.80410 301.97112 DYNA PROP> 21.08980 -3781.62539 2117.76008 13.82362 1473.61774 DYNA INTERN> 645.28720 948.65017 0.00000 382.94245 280.12667 DYNA EXTERN> -1814.36977 -3740.99444 0.00000 -2557.44639 0.00000 DYNA PRESS> 0.00000 -982.41183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999600 UPDECI: Nonbond update at step 999620 UPDECI: Nonbond update at step 999640 UPDECI: Nonbond update at step 999660 UPDECI: Nonbond update at step 999680 DYNA> 999700 1999.40000 -3795.29989 2034.99376 -5830.29366 298.25410 DYNA PROP> 21.44585 -3776.61849 2094.25581 18.68140 2467.77186 DYNA INTERN> 679.56546 931.86250 0.00000 365.80642 300.89840 DYNA EXTERN> -1818.03874 -3722.06632 0.00000 -2568.32137 0.00000 DYNA PRESS> 0.00000 -1645.18124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999700 UPDECI: Nonbond update at step 999720 UPDECI: Nonbond update at step 999740 UPDECI: Nonbond update at step 999760 UPDECI: Nonbond update at step 999780 DYNA> 999800 1999.60000 -3794.89538 1999.22202 -5794.11739 293.01130 DYNA PROP> 21.50230 -3775.57076 2058.19978 19.32462 2550.65499 DYNA INTERN> 707.14593 937.27623 0.00000 386.11443 294.56451 DYNA EXTERN> -1847.89392 -3707.06838 0.00000 -2564.25619 0.00000 DYNA PRESS> 0.00000 -1700.43666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 999800 1999.60000 -3794.89538 1999.22202 -5794.11739 293.01130 DYNA PROP> 21.50230 -3776.77664 2058.19978 18.11873 2550.65499 DYNA INTERN> 707.14593 937.27623 0.00000 386.11443 294.56451 DYNA EXTERN> -1847.89392 -3707.06838 0.00000 -2564.25619 0.00000 DYNA PRESS> 0.00000 -1700.43666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999800 UPDECI: Nonbond update at step 999820 UPDECI: Nonbond update at step 999840 UPDECI: Nonbond update at step 999860 UPDECI: Nonbond update at step 999880 DYNA> 999900 1999.80000 -3795.13588 2040.34466 -5835.48054 299.03834 DYNA PROP> 21.11677 -3775.21199 2097.99137 19.92389 3236.38778 DYNA INTERN> 655.75974 949.26698 0.00000 377.49155 310.20664 DYNA EXTERN> -1864.90638 -3696.21662 0.00000 -2567.08245 0.00000 DYNA PRESS> 0.00000 -2157.59185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 999900 UPDECI: Nonbond update at step 999920 UPDECI: Nonbond update at step 999940 UPDECI: Nonbond update at step 999960 UPDECI: Nonbond update at step 999980 DYNA> 1000000 2000.00000 -3793.00871 2034.22716 -5827.23587 298.14174 DYNA PROP> 21.19487 -3773.76302 2092.27070 19.24569 3458.15755 DYNA INTERN> 666.93689 955.42107 0.00000 361.68026 309.86368 DYNA EXTERN> -1883.01072 -3681.81977 0.00000 -2556.30727 0.00000 DYNA PRESS> 0.00000 -2305.43837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2000.00000 -3794.87962 2035.88754 -5830.76716 298.38509 AVER PROP> 21.27234 -3775.43233 2094.22690 19.44729 2104.91524 AVER INTERN> 668.27430 940.26562 0.00000 377.29678 297.16531 AVER EXTERN> -1840.77524 -3719.35689 0.00000 -2553.63706 0.00000 AVER PRESS> 0.00000 -1403.27683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2000.00000 1.55384 25.18781 25.52693 3.69159 FLUC PROP> 0.21849 1.12718 24.54979 1.13584 803.10105 FLUC INTERN> 18.34514 20.94779 0.00000 15.33171 11.32535 FLUC EXTERN> 17.24051 18.43354 0.00000 15.98569 0.00000 FLUC PRESS> 0.00000 535.40070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42587793E-03 1.42587793E-03 E AT STEP 0 : -3776.1460 -3776.1460 CORR. COEFFICIENT : 0.36517327 0.36517327 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000000 2000.00000 -3793.00871 2034.22716 -5827.23587 298.14174 DYNA PROP> 21.19487 -3770.54025 2092.27070 22.46846 3458.15755 DYNA INTERN> 666.93689 955.42107 0.00000 361.68026 309.86368 DYNA EXTERN> -1883.01072 -3681.81977 0.00000 -2556.30727 0.00000 DYNA PRESS> 0.00000 -2305.43837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000000 UPDECI: Nonbond update at step 1000020 UPDECI: Nonbond update at step 1000040 UPDECI: Nonbond update at step 1000060 UPDECI: Nonbond update at step 1000080 DYNA> 1000100 2000.20000 -3792.61192 2061.38585 -5853.99777 302.12219 DYNA PROP> 21.02592 -3773.69679 2119.27270 18.91513 1273.85403 DYNA INTERN> 660.89439 907.65087 0.00000 371.03477 305.76276 DYNA EXTERN> -1838.28845 -3723.37453 0.00000 -2537.67758 0.00000 DYNA PRESS> 0.00000 -849.23602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000100 UPDECI: Nonbond update at step 1000120 UPDECI: Nonbond update at step 1000140 UPDECI: Nonbond update at step 1000160 UPDECI: Nonbond update at step 1000180 DYNA> 1000200 2000.40000 -3792.95584 2053.20267 -5846.15851 300.92284 DYNA PROP> 21.10339 -3773.15865 2110.96955 19.79719 3071.48503 DYNA INTERN> 674.03623 972.46773 0.00000 366.44125 291.54013 DYNA EXTERN> -1882.14551 -3722.82875 0.00000 -2545.66961 0.00000 DYNA PRESS> 0.00000 -2047.65669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000200 2000.40000 -3792.95584 2053.20267 -5846.15851 300.92284 DYNA PROP> 21.10339 -3777.90541 2110.96955 15.05043 3071.48503 DYNA INTERN> 674.03623 972.46773 0.00000 366.44125 291.54013 DYNA EXTERN> -1882.14551 -3722.82875 0.00000 -2545.66961 0.00000 DYNA PRESS> 0.00000 -2047.65669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000200 UPDECI: Nonbond update at step 1000220 UPDECI: Nonbond update at step 1000240 UPDECI: Nonbond update at step 1000260 UPDECI: Nonbond update at step 1000280 DYNA> 1000300 2000.60000 -3791.69607 2042.11638 -5833.81244 299.29801 DYNA PROP> 21.41330 -3773.12204 2100.98536 18.57402 2314.13137 DYNA INTERN> 687.91731 953.21389 0.00000 380.96203 288.36849 DYNA EXTERN> -1857.19284 -3745.64682 0.00000 -2541.43449 0.00000 DYNA PRESS> 0.00000 -1542.75424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000300 UPDECI: Nonbond update at step 1000320 UPDECI: Nonbond update at step 1000340 UPDECI: Nonbond update at step 1000360 UPDECI: Nonbond update at step 1000380 DYNA> 1000400 2000.80000 -3792.39774 2059.99485 -5852.39259 301.91832 DYNA PROP> 20.99642 -3772.86294 2117.92790 19.53480 2021.98325 DYNA INTERN> 655.32756 949.69229 0.00000 396.90946 317.32397 DYNA EXTERN> -1877.82363 -3758.52838 0.00000 -2535.29385 0.00000 DYNA PRESS> 0.00000 -1347.98884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000400 2000.80000 -3792.39774 2059.99485 -5852.39259 301.91832 DYNA PROP> 20.99642 -3775.58872 2117.92790 16.80902 2021.98325 DYNA INTERN> 655.32756 949.69229 0.00000 396.90946 317.32397 DYNA EXTERN> -1877.82363 -3758.52838 0.00000 -2535.29385 0.00000 DYNA PRESS> 0.00000 -1347.98884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000400 UPDECI: Nonbond update at step 1000420 UPDECI: Nonbond update at step 1000440 UPDECI: Nonbond update at step 1000460 UPDECI: Nonbond update at step 1000480 DYNA> 1000500 2001.00000 -3791.68650 2028.26964 -5819.95614 297.26859 DYNA PROP> 21.21440 -3772.66635 2086.22059 19.02016 2812.59042 DYNA INTERN> 672.42719 963.63393 0.00000 363.08238 290.45859 DYNA EXTERN> -1854.74638 -3718.15149 0.00000 -2536.66036 0.00000 DYNA PRESS> 0.00000 -1875.06028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000500 UPDECI: Nonbond update at step 1000520 UPDECI: Nonbond update at step 1000540 UPDECI: Nonbond update at step 1000560 UPDECI: Nonbond update at step 1000580 DYNA> 1000600 2001.20000 -3792.48356 2022.29470 -5814.77825 296.39289 DYNA PROP> 21.29238 -3774.69804 2081.65444 17.78552 2313.18876 DYNA INTERN> 692.07911 962.08897 0.00000 363.90889 308.63760 DYNA EXTERN> -1866.98476 -3715.64228 0.00000 -2558.86578 0.00000 DYNA PRESS> 0.00000 -1542.12584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000600 2001.20000 -3792.48356 2022.29470 -5814.77825 296.39289 DYNA PROP> 21.29238 -3775.03953 2081.65444 17.44403 2313.18876 DYNA INTERN> 692.07911 962.08897 0.00000 363.90889 308.63760 DYNA EXTERN> -1866.98476 -3715.64228 0.00000 -2558.86578 0.00000 DYNA PRESS> 0.00000 -1542.12584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000600 UPDECI: Nonbond update at step 1000620 UPDECI: Nonbond update at step 1000640 UPDECI: Nonbond update at step 1000660 UPDECI: Nonbond update at step 1000680 DYNA> 1000700 2001.40000 -3793.39832 2011.28445 -5804.68277 294.77920 DYNA PROP> 21.32142 -3774.63196 2070.25260 18.76636 1876.67525 DYNA INTERN> 669.73455 988.48483 0.00000 344.07943 290.50203 DYNA EXTERN> -1817.48644 -3722.19749 0.00000 -2557.79967 0.00000 DYNA PRESS> 0.00000 -1251.11683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000700 UPDECI: Nonbond update at step 1000720 UPDECI: Nonbond update at step 1000740 UPDECI: Nonbond update at step 1000760 UPDECI: Nonbond update at step 1000780 DYNA> 1000800 2001.60000 -3794.13325 2049.67027 -5843.80352 300.40513 DYNA PROP> 21.14983 -3774.47210 2107.59823 19.66115 2347.20225 DYNA INTERN> 650.98030 968.12998 0.00000 369.01342 279.33775 DYNA EXTERN> -1819.55673 -3739.56229 0.00000 -2552.14596 0.00000 DYNA PRESS> 0.00000 -1564.80150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1000800 2001.60000 -3794.13325 2049.67027 -5843.80352 300.40513 DYNA PROP> 21.14983 -3777.38228 2107.59823 16.75097 2347.20225 DYNA INTERN> 650.98030 968.12998 0.00000 369.01342 279.33775 DYNA EXTERN> -1819.55673 -3739.56229 0.00000 -2552.14596 0.00000 DYNA PRESS> 0.00000 -1564.80150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000800 UPDECI: Nonbond update at step 1000820 UPDECI: Nonbond update at step 1000840 UPDECI: Nonbond update at step 1000860 UPDECI: Nonbond update at step 1000880 DYNA> 1000900 2001.80000 -3793.63230 2012.22550 -5805.85780 294.91712 DYNA PROP> 21.34625 -3774.61896 2070.62715 19.01334 1473.94316 DYNA INTERN> 659.63946 980.75873 0.00000 366.39285 280.31562 DYNA EXTERN> -1813.28774 -3719.33042 0.00000 -2560.34630 0.00000 DYNA PRESS> 0.00000 -982.62877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000900 UPDECI: Nonbond update at step 1000920 UPDECI: Nonbond update at step 1000940 UPDECI: Nonbond update at step 1000960 UPDECI: Nonbond update at step 1000980 DYNA> 1001000 2002.00000 -3793.56234 2010.48594 -5804.04828 294.66217 DYNA PROP> 21.12066 -3773.97670 2068.71830 19.58564 1543.66087 DYNA INTERN> 654.69747 990.87630 0.00000 357.01763 303.10826 DYNA EXTERN> -1825.21013 -3728.99231 0.00000 -2555.54551 0.00000 DYNA PRESS> 0.00000 -1029.10724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2002.00000 -3793.01374 2038.26867 -5831.28241 298.73408 AVER PROP> 21.15320 -3773.67303 2096.28874 19.34071 2088.42949 AVER INTERN> 662.23795 950.37292 0.00000 372.89782 301.18222 AVER EXTERN> -1848.14168 -3722.80454 0.00000 -2547.02710 0.00000 AVER PRESS> 0.00000 -1392.28633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2002.00000 1.26444 25.90246 26.40653 3.79633 FLUC PROP> 0.21620 0.71798 25.35843 1.12287 864.79086 FLUC INTERN> 17.32750 19.76759 0.00000 14.09880 11.61974 FLUC EXTERN> 20.97169 20.38142 0.00000 10.62801 0.00000 FLUC PRESS> 0.00000 576.52724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.46845782E-03 -1.46845782E-03 E AT STEP 0 : -3772.9381 -3772.9381 CORR. COEFFICIENT : -0.59041271 -0.59041271 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1001000 2002.00000 -3793.56234 2010.48594 -5804.04828 294.66217 DYNA PROP> 21.12066 -3769.32917 2068.71830 24.23317 1543.66087 DYNA INTERN> 654.69747 990.87630 0.00000 357.01763 303.10826 DYNA EXTERN> -1825.21013 -3728.99231 0.00000 -2555.54551 0.00000 DYNA PRESS> 0.00000 -1029.10724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001000 UPDECI: Nonbond update at step 1001020 UPDECI: Nonbond update at step 1001040 UPDECI: Nonbond update at step 1001060 UPDECI: Nonbond update at step 1001080 DYNA> 1001100 2002.20000 -3790.66618 1996.50363 -5787.16982 292.61288 DYNA PROP> 21.61597 -3774.16117 2057.37502 16.50502 2340.20734 DYNA INTERN> 687.92356 982.33473 0.00000 362.46593 292.03739 DYNA EXTERN> -1866.02469 -3700.68225 0.00000 -2545.22449 0.00000 DYNA PRESS> 0.00000 -1560.13823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001100 UPDECI: Nonbond update at step 1001120 UPDECI: Nonbond update at step 1001140 UPDECI: Nonbond update at step 1001160 UPDECI: Nonbond update at step 1001180 DYNA> 1001200 2002.40000 -3791.27425 2038.19086 -5829.46511 298.72267 DYNA PROP> 21.38359 -3772.95043 2097.53208 18.32382 738.99797 DYNA INTERN> 645.07892 956.19286 0.00000 362.72113 300.79728 DYNA EXTERN> -1826.41008 -3732.22165 0.00000 -2535.62357 0.00000 DYNA PRESS> 0.00000 -492.66531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1001200 2002.40000 -3791.27425 2038.19086 -5829.46511 298.72267 DYNA PROP> 21.38359 -3771.67814 2097.53208 19.59611 738.99797 DYNA INTERN> 645.07892 956.19286 0.00000 362.72113 300.79728 DYNA EXTERN> -1826.41008 -3732.22165 0.00000 -2535.62357 0.00000 DYNA PRESS> 0.00000 -492.66531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001200 UPDECI: Nonbond update at step 1001220 UPDECI: Nonbond update at step 1001240 UPDECI: Nonbond update at step 1001260 UPDECI: Nonbond update at step 1001280 DYNA> 1001300 2002.60000 -3793.33729 2080.26474 -5873.60202 304.88913 DYNA PROP> 20.99093 -3772.60536 2137.81388 20.73193 1787.17303 DYNA INTERN> 675.95115 930.09560 0.00000 342.97465 284.95487 DYNA EXTERN> -1846.84706 -3714.09356 0.00000 -2546.63768 0.00000 DYNA PRESS> 0.00000 -1191.44869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001300 UPDECI: Nonbond update at step 1001320 UPDECI: Nonbond update at step 1001340 UPDECI: Nonbond update at step 1001360 UPDECI: Nonbond update at step 1001380 DYNA> 1001400 2002.80000 -3792.35923 2037.11740 -5829.47663 298.56534 DYNA PROP> 21.32590 -3772.65948 2096.04052 19.69975 3169.14730 DYNA INTERN> 679.60912 960.96615 0.00000 374.64183 288.85668 DYNA EXTERN> -1864.09410 -3722.95097 0.00000 -2546.50535 0.00000 DYNA PRESS> 0.00000 -2112.76486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1001400 2002.80000 -3792.35923 2037.11740 -5829.47663 298.56534 DYNA PROP> 21.32590 -3770.21984 2096.04052 22.13939 3169.14730 DYNA INTERN> 679.60912 960.96615 0.00000 374.64183 288.85668 DYNA EXTERN> -1864.09410 -3722.95097 0.00000 -2546.50535 0.00000 DYNA PRESS> 0.00000 -2112.76486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001400 UPDECI: Nonbond update at step 1001420 UPDECI: Nonbond update at step 1001440 UPDECI: Nonbond update at step 1001460 UPDECI: Nonbond update at step 1001480 DYNA> 1001500 2003.00000 -3792.68432 2041.13197 -5833.81629 299.15373 DYNA PROP> 21.24158 -3772.38710 2099.15132 20.29723 2125.09022 DYNA INTERN> 672.64227 933.08868 0.00000 364.12377 304.94965 DYNA EXTERN> -1875.24036 -3699.32153 0.00000 -2534.05877 0.00000 DYNA PRESS> 0.00000 -1416.72681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001500 UPDECI: Nonbond update at step 1001520 UPDECI: Nonbond update at step 1001540 UPDECI: Nonbond update at step 1001560 UPDECI: Nonbond update at step 1001580 DYNA> 1001600 2003.20000 -3793.24604 2076.71547 -5869.96151 304.36894 DYNA PROP> 21.05971 -3772.52920 2134.41676 20.71684 1228.55558 DYNA INTERN> 647.89633 938.88691 0.00000 382.24498 269.16656 DYNA EXTERN> -1853.84475 -3718.88550 0.00000 -2535.42605 0.00000 DYNA PRESS> 0.00000 -819.03705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1001600 2003.20000 -3793.24604 2076.71547 -5869.96151 304.36894 DYNA PROP> 21.05971 -3772.58242 2134.41676 20.66361 1228.55558 DYNA INTERN> 647.89633 938.88691 0.00000 382.24498 269.16656 DYNA EXTERN> -1853.84475 -3718.88550 0.00000 -2535.42605 0.00000 DYNA PRESS> 0.00000 -819.03705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001600 UPDECI: Nonbond update at step 1001620 UPDECI: Nonbond update at step 1001640 UPDECI: Nonbond update at step 1001660 UPDECI: Nonbond update at step 1001680 DYNA> 1001700 2003.40000 -3790.91402 2018.43583 -5809.34985 295.82732 DYNA PROP> 21.23319 -3772.30649 2077.63007 18.60753 1465.72819 DYNA INTERN> 663.78676 958.27107 0.00000 382.78534 294.42037 DYNA EXTERN> -1858.99588 -3713.62713 0.00000 -2535.99038 0.00000 DYNA PRESS> 0.00000 -977.15213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001700 UPDECI: Nonbond update at step 1001720 UPDECI: Nonbond update at step 1001740 UPDECI: Nonbond update at step 1001760 UPDECI: Nonbond update at step 1001780 DYNA> 1001800 2003.60000 -3791.63973 2040.14667 -5831.78639 299.00932 DYNA PROP> 21.23771 -3771.78215 2098.07800 19.85757 1525.99829 DYNA INTERN> 667.07133 888.45624 0.00000 388.64532 323.68397 DYNA EXTERN> -1818.70298 -3740.48462 0.00000 -2540.45566 0.00000 DYNA PRESS> 0.00000 -1017.33219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1001800 2003.60000 -3791.63973 2040.14667 -5831.78639 299.00932 DYNA PROP> 21.23771 -3775.17229 2098.07800 16.46744 1525.99829 DYNA INTERN> 667.07133 888.45624 0.00000 388.64532 323.68397 DYNA EXTERN> -1818.70298 -3740.48462 0.00000 -2540.45566 0.00000 DYNA PRESS> 0.00000 -1017.33219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001800 UPDECI: Nonbond update at step 1001820 UPDECI: Nonbond update at step 1001840 UPDECI: Nonbond update at step 1001860 UPDECI: Nonbond update at step 1001880 DYNA> 1001900 2003.80000 -3791.15147 2034.77883 -5825.93030 298.22260 DYNA PROP> 21.29348 -3771.43689 2093.47517 19.71458 1630.12272 DYNA INTERN> 663.51981 945.03939 0.00000 379.79348 307.68312 DYNA EXTERN> -1828.02267 -3752.28645 0.00000 -2541.65698 0.00000 DYNA PRESS> 0.00000 -1086.74848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1001900 UPDECI: Nonbond update at step 1001920 UPDECI: Nonbond update at step 1001940 UPDECI: Nonbond update at step 1001960 UPDECI: Nonbond update at step 1001980 DYNA> 1002000 2004.00000 -3790.92091 2032.36884 -5823.28974 297.86938 DYNA PROP> 21.19966 -3771.56789 2091.66245 19.35302 1940.14934 DYNA INTERN> 673.38096 953.98764 0.00000 365.45763 297.85613 DYNA EXTERN> -1855.14696 -3716.22623 0.00000 -2542.59891 0.00000 DYNA PRESS> 0.00000 -1293.43289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2004.00000 -3792.02681 2036.52591 -5828.55272 298.47865 AVER PROP> 21.26007 -3772.50496 2095.09850 19.52185 2048.94350 AVER INTERN> 668.85102 947.71680 0.00000 371.29662 296.11202 AVER EXTERN> -1851.86931 -3719.15967 0.00000 -2541.50020 0.00000 AVER PRESS> 0.00000 -1365.96233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2004.00000 1.28637 24.47695 25.28986 3.58741 FLUC PROP> 0.22487 0.62753 23.78185 1.23239 745.76357 FLUC INTERN> 17.77058 19.79889 0.00000 13.94636 11.43591 FLUC EXTERN> 17.58322 16.49671 0.00000 6.50748 0.00000 FLUC PRESS> 0.00000 497.17571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.91233085E-03 1.91233085E-03 E AT STEP 0 : -3773.4621 -3773.4621 CORR. COEFFICIENT : 0.87970891 0.87970891 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1002000 2004.00000 -3790.92091 2032.36884 -5823.28974 297.86938 DYNA PROP> 21.19966 -3769.68287 2091.66245 21.23803 1940.14934 DYNA INTERN> 673.38096 953.98764 0.00000 365.45763 297.85613 DYNA EXTERN> -1855.14696 -3716.22623 0.00000 -2542.59891 0.00000 DYNA PRESS> 0.00000 -1293.43289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002000 UPDECI: Nonbond update at step 1002020 UPDECI: Nonbond update at step 1002040 UPDECI: Nonbond update at step 1002060 UPDECI: Nonbond update at step 1002080 DYNA> 1002100 2004.20000 -3791.90272 2037.36264 -5829.26536 298.60129 DYNA PROP> 21.07626 -3771.81393 2094.78883 20.08878 2020.07339 DYNA INTERN> 653.48536 925.35890 0.00000 373.28552 299.21018 DYNA EXTERN> -1809.28403 -3716.60894 0.00000 -2554.71235 0.00000 DYNA PRESS> 0.00000 -1346.71560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002100 UPDECI: Nonbond update at step 1002120 UPDECI: Nonbond update at step 1002140 UPDECI: Nonbond update at step 1002160 UPDECI: Nonbond update at step 1002180 DYNA> 1002200 2004.40000 -3791.50239 2035.53538 -5827.03777 298.33348 DYNA PROP> 21.17981 -3771.69873 2093.19096 19.80365 2420.64672 DYNA INTERN> 667.66132 928.82466 0.00000 385.07972 298.45426 DYNA EXTERN> -1841.11486 -3699.79623 0.00000 -2566.14664 0.00000 DYNA PRESS> 0.00000 -1613.76448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1002200 2004.40000 -3791.50239 2035.53538 -5827.03777 298.33348 DYNA PROP> 21.17981 -3777.45936 2093.19096 14.04302 2420.64672 DYNA INTERN> 667.66132 928.82466 0.00000 385.07972 298.45426 DYNA EXTERN> -1841.11486 -3699.79623 0.00000 -2566.14664 0.00000 DYNA PRESS> 0.00000 -1613.76448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002200 UPDECI: Nonbond update at step 1002220 UPDECI: Nonbond update at step 1002240 UPDECI: Nonbond update at step 1002260 UPDECI: Nonbond update at step 1002280 DYNA> 1002300 2004.60000 -3791.09419 2033.51575 -5824.60994 298.03748 DYNA PROP> 21.49987 -3772.27387 2092.52928 18.82032 2539.15068 DYNA INTERN> 692.13748 925.15508 0.00000 375.96924 280.52142 DYNA EXTERN> -1812.28139 -3716.19815 0.00000 -2569.91362 0.00000 DYNA PRESS> 0.00000 -1692.76712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002300 UPDECI: Nonbond update at step 1002320 UPDECI: Nonbond update at step 1002340 UPDECI: Nonbond update at step 1002360 UPDECI: Nonbond update at step 1002380 DYNA> 1002400 2004.80000 -3792.32696 2054.82150 -5847.14846 301.16010 DYNA PROP> 20.99951 -3771.81038 2112.07556 20.51658 1913.91290 DYNA INTERN> 645.13522 923.35805 0.00000 358.41757 301.33288 DYNA EXTERN> -1816.36589 -3704.08985 0.00000 -2554.93646 0.00000 DYNA PRESS> 0.00000 -1275.94193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1002400 2004.80000 -3792.32696 2054.82150 -5847.14846 301.16010 DYNA PROP> 20.99951 -3775.95103 2112.07556 16.37593 1913.91290 DYNA INTERN> 645.13522 923.35805 0.00000 358.41757 301.33288 DYNA EXTERN> -1816.36589 -3704.08985 0.00000 -2554.93646 0.00000 DYNA PRESS> 0.00000 -1275.94193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002400 UPDECI: Nonbond update at step 1002420 UPDECI: Nonbond update at step 1002440 UPDECI: Nonbond update at step 1002460 UPDECI: Nonbond update at step 1002480 DYNA> 1002500 2005.00000 -3791.07330 2011.06937 -5802.14267 294.74768 DYNA PROP> 21.19006 -3771.27048 2069.16718 19.80282 2296.50266 DYNA INTERN> 668.99299 968.43589 0.00000 390.18223 302.69328 DYNA EXTERN> -1838.49241 -3754.37995 0.00000 -2539.57470 0.00000 DYNA PRESS> 0.00000 -1531.00177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002500 UPDECI: Nonbond update at step 1002520 UPDECI: Nonbond update at step 1002540 UPDECI: Nonbond update at step 1002560 UPDECI: Nonbond update at step 1002580 DYNA> 1002600 2005.20000 -3790.85297 2044.40642 -5835.25938 299.63364 DYNA PROP> 21.09967 -3771.45899 2102.11345 19.39398 2263.18749 DYNA INTERN> 655.22847 977.07738 0.00000 375.95658 298.59240 DYNA EXTERN> -1865.49239 -3738.62575 0.00000 -2537.99607 0.00000 DYNA PRESS> 0.00000 -1508.79166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1002600 2005.20000 -3790.85297 2044.40642 -5835.25938 299.63364 DYNA PROP> 21.09967 -3768.42102 2102.11345 22.43194 2263.18749 DYNA INTERN> 655.22847 977.07738 0.00000 375.95658 298.59240 DYNA EXTERN> -1865.49239 -3738.62575 0.00000 -2537.99607 0.00000 DYNA PRESS> 0.00000 -1508.79166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002600 UPDECI: Nonbond update at step 1002620 UPDECI: Nonbond update at step 1002640 UPDECI: Nonbond update at step 1002660 UPDECI: Nonbond update at step 1002680 DYNA> 1002700 2005.40000 -3791.34267 2056.80539 -5848.14806 301.45087 DYNA PROP> 21.07737 -3771.67174 2115.01937 19.67093 2854.91528 DYNA INTERN> 658.37599 969.44207 0.00000 362.81594 305.41216 DYNA EXTERN> -1852.85659 -3754.79995 0.00000 -2536.53769 0.00000 DYNA PRESS> 0.00000 -1903.27685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002700 UPDECI: Nonbond update at step 1002720 UPDECI: Nonbond update at step 1002740 UPDECI: Nonbond update at step 1002760 UPDECI: Nonbond update at step 1002780 DYNA> 1002800 2005.60000 -3788.43127 1984.92279 -5773.35407 290.91556 DYNA PROP> 21.48709 -3771.13045 2045.12628 17.30082 1661.69442 DYNA INTERN> 658.36236 994.22251 0.00000 369.64044 316.31801 DYNA EXTERN> -1849.96090 -3729.11565 0.00000 -2532.82083 0.00000 DYNA PRESS> 0.00000 -1107.79628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1002800 2005.60000 -3788.43127 1984.92279 -5773.35407 290.91556 DYNA PROP> 21.48709 -3761.62574 2045.12628 26.80553 1661.69442 DYNA INTERN> 658.36236 994.22251 0.00000 369.64044 316.31801 DYNA EXTERN> -1849.96090 -3729.11565 0.00000 -2532.82083 0.00000 DYNA PRESS> 0.00000 -1107.79628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002800 UPDECI: Nonbond update at step 1002820 UPDECI: Nonbond update at step 1002840 UPDECI: Nonbond update at step 1002860 UPDECI: Nonbond update at step 1002880 DYNA> 1002900 2005.80000 -3789.77261 2045.21728 -5834.98989 299.75248 DYNA PROP> 21.45886 -3771.60550 2105.63893 18.16710 2510.35024 DYNA INTERN> 666.78468 978.83331 0.00000 364.63935 307.91414 DYNA EXTERN> -1879.34307 -3743.21833 0.00000 -2530.59996 0.00000 DYNA PRESS> 0.00000 -1673.56682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1002900 UPDECI: Nonbond update at step 1002920 UPDECI: Nonbond update at step 1002940 UPDECI: Nonbond update at step 1002960 UPDECI: Nonbond update at step 1002980 DYNA> 1003000 2006.00000 -3790.36132 2045.15827 -5835.51959 299.74384 DYNA PROP> 21.48823 -3771.16486 2105.12231 19.19646 1742.78663 DYNA INTERN> 668.28122 940.43790 0.00000 361.59215 305.92078 DYNA EXTERN> -1816.48170 -3767.62092 0.00000 -2527.64901 0.00000 DYNA PRESS> 0.00000 -1161.85775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2006.00000 -3791.02884 2038.31656 -5829.34540 298.74110 AVER PROP> 21.25561 -3771.57589 2096.66758 19.45295 2097.26159 AVER INTERN> 671.37175 941.05206 0.00000 372.62942 300.79978 AVER EXTERN> -1839.87763 -3729.89133 0.00000 -2545.42946 0.00000 AVER PRESS> 0.00000 -1398.17440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2006.00000 1.21245 24.90195 25.65629 3.64970 FLUC PROP> 0.24184 0.44184 24.24642 1.25914 694.77429 FLUC INTERN> 18.97993 21.23003 0.00000 9.32967 12.58304 FLUC EXTERN> 19.40074 24.52757 0.00000 15.51016 0.00000 FLUC PRESS> 0.00000 463.18286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.64556671E-04 9.64556671E-04 E AT STEP 0 : -3772.0587 -3772.0587 CORR. COEFFICIENT : 0.63019389 0.63019389 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1003000 2006.00000 -3790.36132 2045.15827 -5835.51959 299.74384 DYNA PROP> 21.48823 -3759.84141 2105.12231 30.51991 1742.78663 DYNA INTERN> 668.28122 940.43790 0.00000 361.59215 305.92078 DYNA EXTERN> -1816.48170 -3767.62092 0.00000 -2527.64901 0.00000 DYNA PRESS> 0.00000 -1161.85775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003000 UPDECI: Nonbond update at step 1003020 UPDECI: Nonbond update at step 1003040 UPDECI: Nonbond update at step 1003060 UPDECI: Nonbond update at step 1003080 DYNA> 1003100 2006.20000 -3792.95371 2036.85138 -5829.80509 298.52636 DYNA PROP> 21.26076 -3771.53078 2094.62585 21.42293 1593.42187 DYNA INTERN> 655.20108 925.22224 0.00000 374.31332 307.24486 DYNA EXTERN> -1853.21139 -3693.00785 0.00000 -2545.56734 0.00000 DYNA PRESS> 0.00000 -1062.28125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003100 UPDECI: Nonbond update at step 1003120 UPDECI: Nonbond update at step 1003140 UPDECI: Nonbond update at step 1003160 UPDECI: Nonbond update at step 1003180 DYNA> 1003200 2006.40000 -3793.29739 2043.42285 -5836.72024 299.48949 DYNA PROP> 21.44429 -3772.50832 2102.24928 20.78907 2236.04202 DYNA INTERN> 678.18964 921.68992 0.00000 377.53411 310.58719 DYNA EXTERN> -1863.77321 -3700.06238 0.00000 -2560.88552 0.00000 DYNA PRESS> 0.00000 -1490.69468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1003200 2006.40000 -3793.29739 2043.42285 -5836.72024 299.48949 DYNA PROP> 21.44429 -3762.12684 2102.24928 31.17055 2236.04202 DYNA INTERN> 678.18964 921.68992 0.00000 377.53411 310.58719 DYNA EXTERN> -1863.77321 -3700.06238 0.00000 -2560.88552 0.00000 DYNA PRESS> 0.00000 -1490.69468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003200 UPDECI: Nonbond update at step 1003220 UPDECI: Nonbond update at step 1003240 UPDECI: Nonbond update at step 1003260 UPDECI: Nonbond update at step 1003280 DYNA> 1003300 2006.60000 -3792.61981 2025.11317 -5817.73298 296.80597 DYNA PROP> 21.64302 -3773.03750 2085.65353 19.58231 1929.68710 DYNA INTERN> 678.45058 937.01333 0.00000 367.49510 286.52274 DYNA EXTERN> -1812.24579 -3716.10110 0.00000 -2558.86784 0.00000 DYNA PRESS> 0.00000 -1286.45807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003300 UPDECI: Nonbond update at step 1003320 UPDECI: Nonbond update at step 1003340 UPDECI: Nonbond update at step 1003360 UPDECI: Nonbond update at step 1003380 DYNA> 1003400 2006.80000 -3791.92927 2014.17331 -5806.10258 295.20260 DYNA PROP> 21.52665 -3772.66804 2074.84865 19.26123 2595.88507 DYNA INTERN> 664.59922 963.07905 0.00000 375.14036 309.94273 DYNA EXTERN> -1845.69890 -3711.59349 0.00000 -2561.57155 0.00000 DYNA PRESS> 0.00000 -1730.59004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1003400 2006.80000 -3791.92927 2014.17331 -5806.10258 295.20260 DYNA PROP> 21.52665 -3768.46679 2074.84865 23.46247 2595.88507 DYNA INTERN> 664.59922 963.07905 0.00000 375.14036 309.94273 DYNA EXTERN> -1845.69890 -3711.59349 0.00000 -2561.57155 0.00000 DYNA PRESS> 0.00000 -1730.59004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003400 UPDECI: Nonbond update at step 1003420 UPDECI: Nonbond update at step 1003440 UPDECI: Nonbond update at step 1003460 UPDECI: Nonbond update at step 1003480 DYNA> 1003500 2007.00000 -3792.03713 2038.59741 -5830.63454 298.78226 DYNA PROP> 21.49141 -3772.03240 2098.23150 20.00473 2680.22777 DYNA INTERN> 689.24549 935.63908 0.00000 364.88688 286.11863 DYNA EXTERN> -1834.83244 -3714.95183 0.00000 -2556.74035 0.00000 DYNA PRESS> 0.00000 -1786.81851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003500 UPDECI: Nonbond update at step 1003520 UPDECI: Nonbond update at step 1003540 UPDECI: Nonbond update at step 1003560 UPDECI: Nonbond update at step 1003580 DYNA> 1003600 2007.20000 -3793.12064 2074.15232 -5867.27296 303.99328 DYNA PROP> 21.33141 -3771.50015 2132.70558 21.62049 2170.74427 DYNA INTERN> 687.47938 903.55897 0.00000 364.00477 295.00004 DYNA EXTERN> -1840.09136 -3715.46475 0.00000 -2561.76000 0.00000 DYNA PRESS> 0.00000 -1447.16285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1003600 2007.20000 -3793.12064 2074.15232 -5867.27296 303.99328 DYNA PROP> 21.33141 -3766.78890 2132.70558 26.33174 2170.74427 DYNA INTERN> 687.47938 903.55897 0.00000 364.00477 295.00004 DYNA EXTERN> -1840.09136 -3715.46475 0.00000 -2561.76000 0.00000 DYNA PRESS> 0.00000 -1447.16285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003600 UPDECI: Nonbond update at step 1003620 UPDECI: Nonbond update at step 1003640 UPDECI: Nonbond update at step 1003660 UPDECI: Nonbond update at step 1003680 DYNA> 1003700 2007.40000 -3791.07355 2040.06772 -5831.14127 298.99775 DYNA PROP> 21.57772 -3771.55857 2100.46231 19.51498 2046.67920 DYNA INTERN> 695.82805 959.96884 0.00000 345.62310 267.07012 DYNA EXTERN> -1837.13615 -3704.41318 0.00000 -2558.08205 0.00000 DYNA PRESS> 0.00000 -1364.45280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003700 UPDECI: Nonbond update at step 1003720 UPDECI: Nonbond update at step 1003740 UPDECI: Nonbond update at step 1003760 UPDECI: Nonbond update at step 1003780 DYNA> 1003800 2007.60000 -3788.79526 1977.71672 -5766.51198 289.85942 DYNA PROP> 21.92809 -3771.60171 2039.95983 17.19355 2111.65341 DYNA INTERN> 698.21342 965.38665 0.00000 372.82634 304.51974 DYNA EXTERN> -1848.05220 -3702.60173 0.00000 -2556.80420 0.00000 DYNA PRESS> 0.00000 -1407.76894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1003800 2007.60000 -3788.79526 1977.71672 -5766.51198 289.85942 DYNA PROP> 21.92809 -3765.06312 2039.95983 23.73214 2111.65341 DYNA INTERN> 698.21342 965.38665 0.00000 372.82634 304.51974 DYNA EXTERN> -1848.05220 -3702.60173 0.00000 -2556.80420 0.00000 DYNA PRESS> 0.00000 -1407.76894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003800 UPDECI: Nonbond update at step 1003820 UPDECI: Nonbond update at step 1003840 UPDECI: Nonbond update at step 1003860 UPDECI: Nonbond update at step 1003880 DYNA> 1003900 2007.80000 -3789.91219 2027.21262 -5817.12482 297.11367 DYNA PROP> 21.62489 -3770.37927 2087.23376 19.53293 1417.73912 DYNA INTERN> 677.14391 938.63251 0.00000 366.79055 295.93981 DYNA EXTERN> -1852.46123 -3688.48484 0.00000 -2554.68553 0.00000 DYNA PRESS> 0.00000 -945.15942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1003900 UPDECI: Nonbond update at step 1003920 UPDECI: Nonbond update at step 1003940 UPDECI: Nonbond update at step 1003960 UPDECI: Nonbond update at step 1003980 DYNA> 1004000 2008.00000 -3790.16907 2022.05280 -5812.22186 296.35744 DYNA PROP> 21.30783 -3769.18649 2080.77530 20.98257 3011.35719 DYNA INTERN> 677.60622 924.76859 0.00000 387.12019 288.17921 DYNA EXTERN> -1861.20580 -3695.19472 0.00000 -2533.49555 0.00000 DYNA PRESS> 0.00000 -2007.57146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2008.00000 -3791.67009 2026.55867 -5818.22876 297.01783 AVER PROP> 21.46351 -3771.74371 2086.34066 19.92638 2163.15365 AVER INTERN> 675.71443 940.45810 0.00000 371.56532 298.20205 AVER EXTERN> -1840.08772 -3708.73956 0.00000 -2555.34138 0.00000 AVER PRESS> 0.00000 -1442.10243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2008.00000 1.57159 25.05605 25.88866 3.67228 FLUC PROP> 0.24607 0.89633 24.27449 1.38300 755.71724 FLUC INTERN> 17.69412 19.98888 0.00000 11.31694 12.95013 FLUC EXTERN> 20.57178 17.94504 0.00000 7.35014 0.00000 FLUC PRESS> 0.00000 503.81149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03202611E-03 2.03202611E-03 E AT STEP 0 : -3772.7607 -3772.7607 CORR. COEFFICIENT : 0.65444285 0.65444285 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1004000 2008.00000 -3790.16907 2022.05280 -5812.22186 296.35744 DYNA PROP> 21.30783 -3763.97628 2080.77530 26.19278 3011.35719 DYNA INTERN> 677.60622 924.76859 0.00000 387.12019 288.17921 DYNA EXTERN> -1861.20580 -3695.19472 0.00000 -2533.49555 0.00000 DYNA PRESS> 0.00000 -2007.57146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004000 UPDECI: Nonbond update at step 1004020 UPDECI: Nonbond update at step 1004040 UPDECI: Nonbond update at step 1004060 UPDECI: Nonbond update at step 1004080 DYNA> 1004100 2008.20000 -3790.70599 2054.14105 -5844.84703 301.06037 DYNA PROP> 21.01430 -3768.42931 2111.06480 22.27668 987.65760 DYNA INTERN> 656.25254 933.79674 0.00000 364.15703 300.53541 DYNA EXTERN> -1880.41540 -3716.39185 0.00000 -2502.78150 0.00000 DYNA PRESS> 0.00000 -658.43840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004100 UPDECI: Nonbond update at step 1004120 UPDECI: Nonbond update at step 1004140 UPDECI: Nonbond update at step 1004160 UPDECI: Nonbond update at step 1004180 DYNA> 1004200 2008.40000 -3788.68583 2048.62124 -5837.30706 300.25138 DYNA PROP> 21.20228 -3767.77881 2106.57200 20.90701 2908.48473 DYNA INTERN> 668.46662 969.17779 0.00000 388.60784 285.48603 DYNA EXTERN> -1929.73521 -3711.40651 0.00000 -2507.90363 0.00000 DYNA PRESS> 0.00000 -1938.98982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1004200 2008.40000 -3788.68583 2048.62124 -5837.30706 300.25138 DYNA PROP> 21.20228 -3763.86181 2106.57200 24.82401 2908.48473 DYNA INTERN> 668.46662 969.17779 0.00000 388.60784 285.48603 DYNA EXTERN> -1929.73521 -3711.40651 0.00000 -2507.90363 0.00000 DYNA PRESS> 0.00000 -1938.98982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004200 UPDECI: Nonbond update at step 1004220 UPDECI: Nonbond update at step 1004240 UPDECI: Nonbond update at step 1004260 UPDECI: Nonbond update at step 1004280 DYNA> 1004300 2008.60000 -3788.51045 2028.85942 -5817.36987 297.35503 DYNA PROP> 21.20525 -3767.56252 2086.64106 20.94794 3363.77870 DYNA INTERN> 687.51972 953.31789 0.00000 388.36126 304.54538 DYNA EXTERN> -1881.43085 -3750.02557 0.00000 -2519.65771 0.00000 DYNA PRESS> 0.00000 -2242.51914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004300 UPDECI: Nonbond update at step 1004320 UPDECI: Nonbond update at step 1004340 UPDECI: Nonbond update at step 1004360 UPDECI: Nonbond update at step 1004380 DYNA> 1004400 2008.80000 -3785.59488 2020.68026 -5806.27514 296.15627 DYNA PROP> 21.80607 -3767.76091 2081.14158 17.83397 2674.22326 DYNA INTERN> 724.44757 906.06315 0.00000 394.80039 289.72685 DYNA EXTERN> -1864.52665 -3737.32985 0.00000 -2519.45658 0.00000 DYNA PRESS> 0.00000 -1782.81550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1004400 2008.80000 -3785.59488 2020.68026 -5806.27514 296.15627 DYNA PROP> 21.80607 -3764.28770 2081.14158 21.30718 2674.22326 DYNA INTERN> 724.44757 906.06315 0.00000 394.80039 289.72685 DYNA EXTERN> -1864.52665 -3737.32985 0.00000 -2519.45658 0.00000 DYNA PRESS> 0.00000 -1782.81550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004400 UPDECI: Nonbond update at step 1004420 UPDECI: Nonbond update at step 1004440 UPDECI: Nonbond update at step 1004460 UPDECI: Nonbond update at step 1004480 DYNA> 1004500 2009.00000 -3787.03209 2036.96984 -5824.00193 298.54372 DYNA PROP> 21.38119 -3768.03720 2096.46574 18.99489 2626.54222 DYNA INTERN> 657.65519 956.43315 0.00000 349.02857 314.06797 DYNA EXTERN> -1827.60724 -3754.01507 0.00000 -2519.56450 0.00000 DYNA PRESS> 0.00000 -1751.02814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004500 UPDECI: Nonbond update at step 1004520 UPDECI: Nonbond update at step 1004540 UPDECI: Nonbond update at step 1004560 UPDECI: Nonbond update at step 1004580 DYNA> 1004600 2009.20000 -3786.22149 2037.82209 -5824.04359 298.66863 DYNA PROP> 21.73503 -3768.47874 2098.17827 17.74276 3745.07089 DYNA INTERN> 697.01727 940.90775 0.00000 393.75160 292.30716 DYNA EXTERN> -1868.39387 -3745.09604 0.00000 -2534.53745 0.00000 DYNA PRESS> 0.00000 -2496.71392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1004600 2009.20000 -3786.22149 2037.82209 -5824.04359 298.66863 DYNA PROP> 21.73503 -3762.94059 2098.17827 23.28090 3745.07089 DYNA INTERN> 697.01727 940.90775 0.00000 393.75160 292.30716 DYNA EXTERN> -1868.39387 -3745.09604 0.00000 -2534.53745 0.00000 DYNA PRESS> 0.00000 -2496.71392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004600 UPDECI: Nonbond update at step 1004620 UPDECI: Nonbond update at step 1004640 UPDECI: Nonbond update at step 1004660 UPDECI: Nonbond update at step 1004680 DYNA> 1004700 2009.40000 -3787.26791 2000.27318 -5787.54110 293.16536 DYNA PROP> 21.50554 -3769.26662 2060.00137 18.00129 2312.95165 DYNA INTERN> 685.86774 937.39421 0.00000 353.25043 326.73169 DYNA EXTERN> -1837.54189 -3711.82328 0.00000 -2541.41999 0.00000 DYNA PRESS> 0.00000 -1541.96777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004700 UPDECI: Nonbond update at step 1004720 UPDECI: Nonbond update at step 1004740 UPDECI: Nonbond update at step 1004760 UPDECI: Nonbond update at step 1004780 DYNA> 1004800 2009.60000 -3788.33938 2017.34095 -5805.68034 295.66686 DYNA PROP> 21.29062 -3769.61839 2076.03906 18.72099 1518.10683 DYNA INTERN> 671.56869 942.59255 0.00000 380.89644 300.85789 DYNA EXTERN> -1837.57292 -3716.85602 0.00000 -2547.16697 0.00000 DYNA PRESS> 0.00000 -1012.07122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1004800 2009.60000 -3788.33938 2017.34095 -5805.68034 295.66686 DYNA PROP> 21.29062 -3769.62079 2076.03906 18.71860 1518.10683 DYNA INTERN> 671.56869 942.59255 0.00000 380.89644 300.85789 DYNA EXTERN> -1837.57292 -3716.85602 0.00000 -2547.16697 0.00000 DYNA PRESS> 0.00000 -1012.07122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004800 UPDECI: Nonbond update at step 1004820 UPDECI: Nonbond update at step 1004840 UPDECI: Nonbond update at step 1004860 UPDECI: Nonbond update at step 1004880 DYNA> 1004900 2009.80000 -3790.95150 2077.54208 -5868.49358 304.49009 DYNA PROP> 20.78624 -3769.08977 2133.89325 21.86173 2417.11643 DYNA INTERN> 634.94815 960.26199 0.00000 357.23801 305.33309 DYNA EXTERN> -1827.69127 -3745.81825 0.00000 -2552.76530 0.00000 DYNA PRESS> 0.00000 -1611.41095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1004900 UPDECI: Nonbond update at step 1004920 UPDECI: Nonbond update at step 1004940 UPDECI: Nonbond update at step 1004960 UPDECI: Nonbond update at step 1004980 DYNA> 1005000 2010.00000 -3789.22184 2033.20888 -5822.43072 297.99250 DYNA PROP> 21.24228 -3769.28530 2091.08377 19.93654 3398.28208 DYNA INTERN> 687.15821 935.30322 0.00000 363.24918 306.29482 DYNA EXTERN> -1841.65258 -3721.34181 0.00000 -2551.44176 0.00000 DYNA PRESS> 0.00000 -2265.52139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2010.00000 -3788.06511 2038.89746 -5826.96256 298.82623 AVER PROP> 21.31432 -3768.50405 2097.58096 19.56105 2075.49311 AVER INTERN> 670.57203 943.42711 0.00000 375.76456 302.21141 AVER EXTERN> -1860.00630 -3731.87479 0.00000 -2527.05658 0.00000 AVER PRESS> 0.00000 -1383.66208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2010.00000 1.42216 26.40822 27.15449 3.87046 FLUC PROP> 0.26308 0.75514 25.58218 1.37949 772.95255 FLUC INTERN> 18.24754 20.98039 0.00000 12.12733 11.65058 FLUC EXTERN> 25.32950 18.73472 0.00000 17.02770 0.00000 FLUC PRESS> 0.00000 515.30170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38567740E-03 -1.38567740E-03 E AT STEP 0 : -3767.8105 -3767.8105 CORR. COEFFICIENT : -0.52971346 -0.52971346 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1005000 2010.00000 -3789.22184 2033.20888 -5822.43072 297.99250 DYNA PROP> 21.24228 -3763.54515 2091.08377 25.67669 3398.28208 DYNA INTERN> 687.15821 935.30322 0.00000 363.24918 306.29482 DYNA EXTERN> -1841.65258 -3721.34181 0.00000 -2551.44176 0.00000 DYNA PRESS> 0.00000 -2265.52139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005000 UPDECI: Nonbond update at step 1005020 UPDECI: Nonbond update at step 1005040 UPDECI: Nonbond update at step 1005060 UPDECI: Nonbond update at step 1005080 DYNA> 1005100 2010.20000 -3784.93321 2023.14037 -5808.07358 296.51683 DYNA PROP> 21.75280 -3767.86751 2083.71711 17.06570 641.57115 DYNA INTERN> 682.11295 914.77564 0.00000 373.48543 290.70660 DYNA EXTERN> -1850.34653 -3706.36993 0.00000 -2512.43774 0.00000 DYNA PRESS> 0.00000 -427.71410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005100 UPDECI: Nonbond update at step 1005120 UPDECI: Nonbond update at step 1005140 UPDECI: Nonbond update at step 1005160 UPDECI: Nonbond update at step 1005180 DYNA> 1005200 2010.40000 -3788.87366 2089.88479 -5878.75845 306.29907 DYNA PROP> 21.09770 -3767.89858 2146.70629 20.97508 1476.51436 DYNA INTERN> 643.65635 951.26947 0.00000 378.76135 306.83272 DYNA EXTERN> -1900.22109 -3747.16239 0.00000 -2511.89487 0.00000 DYNA PRESS> 0.00000 -984.34291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1005200 2010.40000 -3788.87366 2089.88479 -5878.75845 306.29907 DYNA PROP> 21.09770 -3769.31722 2146.70629 19.55644 1476.51436 DYNA INTERN> 643.65635 951.26947 0.00000 378.76135 306.83272 DYNA EXTERN> -1900.22109 -3747.16239 0.00000 -2511.89487 0.00000 DYNA PRESS> 0.00000 -984.34291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005200 UPDECI: Nonbond update at step 1005220 UPDECI: Nonbond update at step 1005240 UPDECI: Nonbond update at step 1005260 UPDECI: Nonbond update at step 1005280 DYNA> 1005300 2010.60000 -3788.11474 2035.33734 -5823.45208 298.30445 DYNA PROP> 21.21993 -3768.00878 2092.57286 20.10596 1642.49663 DYNA INTERN> 647.72689 980.66857 0.00000 372.33294 278.36955 DYNA EXTERN> -1868.61299 -3717.21096 0.00000 -2516.72609 0.00000 DYNA PRESS> 0.00000 -1094.99775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005300 UPDECI: Nonbond update at step 1005320 UPDECI: Nonbond update at step 1005340 UPDECI: Nonbond update at step 1005360 UPDECI: Nonbond update at step 1005380 DYNA> 1005400 2010.80000 -3786.60059 1985.81889 -5772.41948 291.04690 DYNA PROP> 21.40121 -3769.03906 2044.96337 17.56153 3659.31636 DYNA INTERN> 706.90498 988.53841 0.00000 376.13850 291.35639 DYNA EXTERN> -1882.06151 -3719.83820 0.00000 -2533.45804 0.00000 DYNA PRESS> 0.00000 -2439.54424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1005400 2010.80000 -3786.60059 1985.81889 -5772.41948 291.04690 DYNA PROP> 21.40121 -3768.87256 2044.96337 17.72803 3659.31636 DYNA INTERN> 706.90498 988.53841 0.00000 376.13850 291.35639 DYNA EXTERN> -1882.06151 -3719.83820 0.00000 -2533.45804 0.00000 DYNA PRESS> 0.00000 -2439.54424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005400 UPDECI: Nonbond update at step 1005420 UPDECI: Nonbond update at step 1005440 UPDECI: Nonbond update at step 1005460 UPDECI: Nonbond update at step 1005480 DYNA> 1005500 2011.00000 -3787.89981 2041.85580 -5829.75561 299.25982 DYNA PROP> 21.29469 -3768.94926 2100.12602 18.95055 2091.03940 DYNA INTERN> 662.09867 952.93318 0.00000 374.92519 295.90227 DYNA EXTERN> -1866.20004 -3708.94990 0.00000 -2540.46498 0.00000 DYNA PRESS> 0.00000 -1394.02627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005500 UPDECI: Nonbond update at step 1005520 UPDECI: Nonbond update at step 1005540 UPDECI: Nonbond update at step 1005560 UPDECI: Nonbond update at step 1005580 DYNA> 1005600 2011.20000 -3787.69819 1990.77140 -5778.46959 291.77275 DYNA PROP> 21.33855 -3768.93543 2049.73818 18.76276 1829.64023 DYNA INTERN> 674.13576 951.16512 0.00000 394.97029 308.98009 DYNA EXTERN> -1848.82326 -3713.99954 0.00000 -2544.89805 0.00000 DYNA PRESS> 0.00000 -1219.76015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1005600 2011.20000 -3787.69819 1990.77140 -5778.46959 291.77275 DYNA PROP> 21.33855 -3765.52306 2049.73818 22.17513 1829.64023 DYNA INTERN> 674.13576 951.16512 0.00000 394.97029 308.98009 DYNA EXTERN> -1848.82326 -3713.99954 0.00000 -2544.89805 0.00000 DYNA PRESS> 0.00000 -1219.76015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005600 UPDECI: Nonbond update at step 1005620 UPDECI: Nonbond update at step 1005640 UPDECI: Nonbond update at step 1005660 UPDECI: Nonbond update at step 1005680 DYNA> 1005700 2011.40000 -3787.99372 2049.08913 -5837.08285 300.31995 DYNA PROP> 21.06039 -3768.66258 2106.51360 19.33113 1686.91549 DYNA INTERN> 648.88602 971.68548 0.00000 383.56429 285.36323 DYNA EXTERN> -1854.66016 -3733.54725 0.00000 -2538.37446 0.00000 DYNA PRESS> 0.00000 -1124.61033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005700 UPDECI: Nonbond update at step 1005720 UPDECI: Nonbond update at step 1005740 UPDECI: Nonbond update at step 1005760 UPDECI: Nonbond update at step 1005780 DYNA> 1005800 2011.60000 -3788.69058 2054.61729 -5843.30786 301.13017 DYNA PROP> 20.95770 -3768.58205 2111.91733 20.10852 2501.56372 DYNA INTERN> 667.40651 932.27043 0.00000 386.59238 295.94119 DYNA EXTERN> -1836.11487 -3763.13590 0.00000 -2526.26761 0.00000 DYNA PRESS> 0.00000 -1667.70915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1005800 2011.60000 -3788.69058 2054.61729 -5843.30786 301.13017 DYNA PROP> 20.95770 -3773.72177 2111.91733 14.96881 2501.56372 DYNA INTERN> 667.40651 932.27043 0.00000 386.59238 295.94119 DYNA EXTERN> -1836.11487 -3763.13590 0.00000 -2526.26761 0.00000 DYNA PRESS> 0.00000 -1667.70915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005800 UPDECI: Nonbond update at step 1005820 UPDECI: Nonbond update at step 1005840 UPDECI: Nonbond update at step 1005860 UPDECI: Nonbond update at step 1005880 DYNA> 1005900 2011.80000 -3785.96351 2042.90148 -5828.86499 299.41307 DYNA PROP> 21.47402 -3768.10594 2103.16441 17.85757 1344.97299 DYNA INTERN> 650.00722 942.25848 0.00000 386.18593 308.48409 DYNA EXTERN> -1830.59493 -3751.78166 0.00000 -2533.42411 0.00000 DYNA PRESS> 0.00000 -896.64866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1005900 UPDECI: Nonbond update at step 1005920 UPDECI: Nonbond update at step 1005940 UPDECI: Nonbond update at step 1005960 UPDECI: Nonbond update at step 1005980 DYNA> 1006000 2012.00000 -3788.54181 2056.18299 -5844.72480 301.35965 DYNA PROP> 21.06987 -3768.31098 2113.99931 20.23083 2661.64105 DYNA INTERN> 684.74783 936.90351 0.00000 388.20978 302.80139 DYNA EXTERN> -1873.83494 -3743.91117 0.00000 -2539.64120 0.00000 DYNA PRESS> 0.00000 -1774.42736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2012.00000 -3787.80283 2040.98229 -5828.78512 299.13179 AVER PROP> 21.19852 -3768.44001 2099.08122 19.36282 2059.58079 AVER INTERN> 665.49915 950.09679 0.00000 377.14951 301.21464 AVER EXTERN> -1861.82576 -3729.72811 0.00000 -2531.19134 0.00000 AVER PRESS> 0.00000 -1373.05386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2012.00000 1.24709 24.64667 25.36383 3.61228 FLUC PROP> 0.24169 0.44297 23.96608 1.29401 809.79999 FLUC INTERN> 18.82718 20.38919 0.00000 11.45818 12.37473 FLUC EXTERN> 21.94594 17.64568 0.00000 11.07524 0.00000 FLUC PRESS> 0.00000 539.86666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.46076082E-04 -1.46076082E-04 E AT STEP 0 : -3768.3669 -3768.3669 CORR. COEFFICIENT : -9.51943577E-02 -9.51943577E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1006000 2012.00000 -3788.54181 2056.18299 -5844.72480 301.35965 DYNA PROP> 21.06987 -3772.73076 2113.99931 15.81105 2661.64105 DYNA INTERN> 684.74783 936.90351 0.00000 388.20978 302.80139 DYNA EXTERN> -1873.83494 -3743.91117 0.00000 -2539.64120 0.00000 DYNA PRESS> 0.00000 -1774.42736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006000 UPDECI: Nonbond update at step 1006020 UPDECI: Nonbond update at step 1006040 UPDECI: Nonbond update at step 1006060 UPDECI: Nonbond update at step 1006080 DYNA> 1006100 2012.20000 -3788.27221 2076.81974 -5865.09195 304.38422 DYNA PROP> 21.19303 -3768.25071 2135.10377 20.02150 1156.22697 DYNA INTERN> 648.93281 933.39907 0.00000 363.95422 279.45866 DYNA EXTERN> -1832.49647 -3726.36971 0.00000 -2531.97053 0.00000 DYNA PRESS> 0.00000 -770.81798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006100 UPDECI: Nonbond update at step 1006120 UPDECI: Nonbond update at step 1006140 UPDECI: Nonbond update at step 1006160 UPDECI: Nonbond update at step 1006180 DYNA> 1006200 2012.40000 -3788.48818 2061.85552 -5850.34371 302.19103 DYNA PROP> 20.93838 -3768.06401 2119.73182 20.42417 2095.01070 DYNA INTERN> 635.83987 976.15527 0.00000 362.85695 282.73428 DYNA EXTERN> -1851.34958 -3715.50873 0.00000 -2541.07177 0.00000 DYNA PRESS> 0.00000 -1396.67380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1006200 2012.40000 -3788.48818 2061.85552 -5850.34371 302.19103 DYNA PROP> 20.93838 -3762.89366 2119.73182 25.59452 2095.01070 DYNA INTERN> 635.83987 976.15527 0.00000 362.85695 282.73428 DYNA EXTERN> -1851.34958 -3715.50873 0.00000 -2541.07177 0.00000 DYNA PRESS> 0.00000 -1396.67380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006200 UPDECI: Nonbond update at step 1006220 UPDECI: Nonbond update at step 1006240 UPDECI: Nonbond update at step 1006260 UPDECI: Nonbond update at step 1006280 DYNA> 1006300 2012.60000 -3789.03665 2056.78729 -5845.82395 301.44822 DYNA PROP> 21.10450 -3768.69526 2115.06386 20.34139 3294.18120 DYNA INTERN> 664.54620 937.08543 0.00000 362.02790 289.31950 DYNA EXTERN> -1839.84014 -3698.07806 0.00000 -2560.88476 0.00000 DYNA PRESS> 0.00000 -2196.12080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006300 UPDECI: Nonbond update at step 1006320 UPDECI: Nonbond update at step 1006340 UPDECI: Nonbond update at step 1006360 UPDECI: Nonbond update at step 1006380 DYNA> 1006400 2012.80000 -3787.85159 2056.43133 -5844.28292 301.39604 DYNA PROP> 21.17539 -3768.75422 2115.19361 19.09737 1152.68821 DYNA INTERN> 657.08749 954.25582 0.00000 368.73169 311.48885 DYNA EXTERN> -1847.83814 -3730.83352 0.00000 -2557.17511 0.00000 DYNA PRESS> 0.00000 -768.45881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1006400 2012.80000 -3787.85159 2056.43133 -5844.28292 301.39604 DYNA PROP> 21.17539 -3765.98646 2115.19361 21.86512 1152.68821 DYNA INTERN> 657.08749 954.25582 0.00000 368.73169 311.48885 DYNA EXTERN> -1847.83814 -3730.83352 0.00000 -2557.17511 0.00000 DYNA PRESS> 0.00000 -768.45881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006400 UPDECI: Nonbond update at step 1006420 UPDECI: Nonbond update at step 1006440 UPDECI: Nonbond update at step 1006460 UPDECI: Nonbond update at step 1006480 DYNA> 1006500 2013.00000 -3787.72159 2073.91750 -5861.63909 303.95886 DYNA PROP> 21.17040 -3767.61561 2131.87849 20.10599 2329.08380 DYNA INTERN> 669.52870 940.13411 0.00000 365.34301 311.72720 DYNA EXTERN> -1881.32079 -3718.78793 0.00000 -2548.26340 0.00000 DYNA PRESS> 0.00000 -1552.72253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006500 UPDECI: Nonbond update at step 1006520 UPDECI: Nonbond update at step 1006540 UPDECI: Nonbond update at step 1006560 UPDECI: Nonbond update at step 1006580 DYNA> 1006600 2013.20000 -3789.35646 2079.01195 -5868.36841 304.70552 DYNA PROP> 20.76219 -3767.27057 2135.53550 22.08589 2027.09505 DYNA INTERN> 644.55336 905.37164 0.00000 382.29939 292.49694 DYNA EXTERN> -1862.64277 -3693.82106 0.00000 -2536.62590 0.00000 DYNA PRESS> 0.00000 -1351.39670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1006600 2013.20000 -3789.35646 2079.01195 -5868.36841 304.70552 DYNA PROP> 20.76219 -3769.86171 2135.53550 19.49475 2027.09505 DYNA INTERN> 644.55336 905.37164 0.00000 382.29939 292.49694 DYNA EXTERN> -1862.64277 -3693.82106 0.00000 -2536.62590 0.00000 DYNA PRESS> 0.00000 -1351.39670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006600 UPDECI: Nonbond update at step 1006620 UPDECI: Nonbond update at step 1006640 UPDECI: Nonbond update at step 1006660 UPDECI: Nonbond update at step 1006680 DYNA> 1006700 2013.40000 -3787.82107 2084.16051 -5871.98158 305.46011 DYNA PROP> 21.39168 -3767.75078 2142.85934 20.07029 2742.38207 DYNA INTERN> 689.65320 874.45937 0.00000 378.16304 300.79729 DYNA EXTERN> -1908.89466 -3662.52770 0.00000 -2543.63212 0.00000 DYNA PRESS> 0.00000 -1828.25471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006700 UPDECI: Nonbond update at step 1006720 UPDECI: Nonbond update at step 1006740 UPDECI: Nonbond update at step 1006760 UPDECI: Nonbond update at step 1006780 DYNA> 1006800 2013.60000 -3786.80639 2015.08584 -5801.89223 295.33634 DYNA PROP> 21.70461 -3768.53007 2076.19576 18.27632 681.52611 DYNA INTERN> 672.96170 966.42589 0.00000 345.27771 298.43293 DYNA EXTERN> -1855.56537 -3689.37654 0.00000 -2540.04856 0.00000 DYNA PRESS> 0.00000 -454.35074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1006800 2013.60000 -3786.80639 2015.08584 -5801.89223 295.33634 DYNA PROP> 21.70461 -3772.78591 2076.19576 14.02048 681.52611 DYNA INTERN> 672.96170 966.42589 0.00000 345.27771 298.43293 DYNA EXTERN> -1855.56537 -3689.37654 0.00000 -2540.04856 0.00000 DYNA PRESS> 0.00000 -454.35074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006800 UPDECI: Nonbond update at step 1006820 UPDECI: Nonbond update at step 1006840 UPDECI: Nonbond update at step 1006860 UPDECI: Nonbond update at step 1006880 DYNA> 1006900 2013.80000 -3787.19805 2003.35047 -5790.54852 293.61637 DYNA PROP> 21.49172 -3768.52890 2063.89971 18.66914 1679.96615 DYNA INTERN> 668.50907 966.25106 0.00000 377.80656 304.27433 DYNA EXTERN> -1880.05710 -3675.76791 0.00000 -2551.56453 0.00000 DYNA PRESS> 0.00000 -1119.97743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1006900 UPDECI: Nonbond update at step 1006920 UPDECI: Nonbond update at step 1006940 UPDECI: Nonbond update at step 1006960 UPDECI: Nonbond update at step 1006980 DYNA> 1007000 2014.00000 -3786.78095 2015.02428 -5801.80522 295.32732 DYNA PROP> 21.81162 -3768.28850 2076.85128 18.49245 2386.00236 DYNA INTERN> 698.00916 932.73288 0.00000 369.76447 320.75020 DYNA EXTERN> -1868.89360 -3698.60413 0.00000 -2555.56421 0.00000 DYNA PRESS> 0.00000 -1590.66824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2014.00000 -3787.80473 2036.68044 -5824.48518 298.50130 AVER PROP> 21.29734 -3768.15797 2095.62905 19.64677 2086.66527 AVER INTERN> 668.11659 944.40498 0.00000 370.91486 303.70677 AVER EXTERN> -1857.19613 -3708.19090 0.00000 -2546.24135 0.00000 AVER PRESS> 0.00000 -1391.11018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2014.00000 1.07420 25.40140 25.91134 3.72290 FLUC PROP> 0.20785 0.48176 24.82272 1.04583 783.57520 FLUC INTERN> 17.28303 20.73417 0.00000 12.67703 12.84189 FLUC EXTERN> 23.77048 27.77987 0.00000 10.27605 0.00000 FLUC PRESS> 0.00000 522.38346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.48422120E-04 4.48422120E-04 E AT STEP 0 : -3768.3824 -3768.3824 CORR. COEFFICIENT : 0.26869604 0.26869604 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1007000 2014.00000 -3786.78095 2015.02428 -5801.80522 295.32732 DYNA PROP> 21.81162 -3772.17502 2076.85128 14.60593 2386.00236 DYNA INTERN> 698.00916 932.73288 0.00000 369.76447 320.75020 DYNA EXTERN> -1868.89360 -3698.60413 0.00000 -2555.56421 0.00000 DYNA PRESS> 0.00000 -1590.66824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007000 UPDECI: Nonbond update at step 1007020 UPDECI: Nonbond update at step 1007040 UPDECI: Nonbond update at step 1007060 UPDECI: Nonbond update at step 1007080 DYNA> 1007100 2014.20000 -3787.81185 2060.51356 -5848.32541 301.99435 DYNA PROP> 21.41453 -3766.57852 2119.29360 21.23333 2363.21042 DYNA INTERN> 683.62254 935.45828 0.00000 372.75585 291.90211 DYNA EXTERN> -1896.66587 -3680.97879 0.00000 -2554.41953 0.00000 DYNA PRESS> 0.00000 -1575.47361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007100 UPDECI: Nonbond update at step 1007120 UPDECI: Nonbond update at step 1007140 UPDECI: Nonbond update at step 1007160 UPDECI: Nonbond update at step 1007180 DYNA> 1007200 2014.40000 -3786.05828 2041.74825 -5827.80653 299.24405 DYNA PROP> 21.40103 -3767.10108 2102.12273 18.95720 2511.34702 DYNA INTERN> 678.43580 960.58733 0.00000 376.69674 293.12336 DYNA EXTERN> -1874.85710 -3719.17859 0.00000 -2542.61406 0.00000 DYNA PRESS> 0.00000 -1674.23134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1007200 2014.40000 -3786.05828 2041.74825 -5827.80653 299.24405 DYNA PROP> 21.40103 -3766.07078 2102.12273 19.98751 2511.34702 DYNA INTERN> 678.43580 960.58733 0.00000 376.69674 293.12336 DYNA EXTERN> -1874.85710 -3719.17859 0.00000 -2542.61406 0.00000 DYNA PRESS> 0.00000 -1674.23134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007200 UPDECI: Nonbond update at step 1007220 UPDECI: Nonbond update at step 1007240 UPDECI: Nonbond update at step 1007260 UPDECI: Nonbond update at step 1007280 DYNA> 1007300 2014.60000 -3786.17026 2010.89072 -5797.06099 294.72149 DYNA PROP> 21.58524 -3766.96148 2071.20851 19.20879 769.00827 DYNA INTERN> 677.42353 968.34581 0.00000 371.13953 311.60596 DYNA EXTERN> -1872.77233 -3705.66040 0.00000 -2547.14308 0.00000 DYNA PRESS> 0.00000 -512.67218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007300 UPDECI: Nonbond update at step 1007320 UPDECI: Nonbond update at step 1007340 UPDECI: Nonbond update at step 1007360 UPDECI: Nonbond update at step 1007380 DYNA> 1007400 2014.80000 -3784.28812 2033.86708 -5818.15520 298.08897 DYNA PROP> 21.59035 -3766.44585 2094.26688 17.84227 1863.02557 DYNA INTERN> 683.52628 931.45178 0.00000 403.71540 299.55536 DYNA EXTERN> -1872.44149 -3713.08031 0.00000 -2550.88222 0.00000 DYNA PRESS> 0.00000 -1242.01704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1007400 2014.80000 -3784.28812 2033.86708 -5818.15520 298.08897 DYNA PROP> 21.59035 -3766.31913 2094.26688 17.96899 1863.02557 DYNA INTERN> 683.52628 931.45178 0.00000 403.71540 299.55536 DYNA EXTERN> -1872.44149 -3713.08031 0.00000 -2550.88222 0.00000 DYNA PRESS> 0.00000 -1242.01704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007400 UPDECI: Nonbond update at step 1007420 UPDECI: Nonbond update at step 1007440 UPDECI: Nonbond update at step 1007460 UPDECI: Nonbond update at step 1007480 DYNA> 1007500 2015.00000 -3787.50602 2032.30721 -5819.81323 297.86035 DYNA PROP> 21.25764 -3766.55160 2090.99434 20.95443 1429.54426 DYNA INTERN> 650.10086 940.13680 0.00000 386.68651 297.53156 DYNA EXTERN> -1833.56094 -3714.97985 0.00000 -2545.72817 0.00000 DYNA PRESS> 0.00000 -953.02951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007500 UPDECI: Nonbond update at step 1007520 UPDECI: Nonbond update at step 1007540 UPDECI: Nonbond update at step 1007560 UPDECI: Nonbond update at step 1007580 DYNA> 1007600 2015.20000 -3787.09657 1995.36992 -5782.46649 292.44672 DYNA PROP> 21.25016 -3766.34879 2053.80531 20.74778 2158.06959 DYNA INTERN> 668.87669 955.21588 0.00000 361.11356 297.21379 DYNA EXTERN> -1823.38443 -3699.02394 0.00000 -2542.47803 0.00000 DYNA PRESS> 0.00000 -1438.71306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1007600 2015.20000 -3787.09657 1995.36992 -5782.46649 292.44672 DYNA PROP> 21.25016 -3765.26232 2053.80531 21.83425 2158.06959 DYNA INTERN> 668.87669 955.21588 0.00000 361.11356 297.21379 DYNA EXTERN> -1823.38443 -3699.02394 0.00000 -2542.47803 0.00000 DYNA PRESS> 0.00000 -1438.71306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007600 UPDECI: Nonbond update at step 1007620 UPDECI: Nonbond update at step 1007640 UPDECI: Nonbond update at step 1007660 UPDECI: Nonbond update at step 1007680 DYNA> 1007700 2015.40000 -3786.97628 2053.86605 -5840.84233 301.02007 DYNA PROP> 21.05591 -3766.49967 2112.26955 20.47662 2418.63630 DYNA INTERN> 681.08124 961.01155 0.00000 354.64755 294.20150 DYNA EXTERN> -1858.01980 -3724.94871 0.00000 -2548.81565 0.00000 DYNA PRESS> 0.00000 -1612.42420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007700 UPDECI: Nonbond update at step 1007720 UPDECI: Nonbond update at step 1007740 UPDECI: Nonbond update at step 1007760 UPDECI: Nonbond update at step 1007780 DYNA> 1007800 2015.60000 -3784.84683 2034.75338 -5819.60021 298.21887 DYNA PROP> 21.48531 -3767.04868 2095.55131 17.79814 1246.10491 DYNA INTERN> 678.52302 909.30299 0.00000 388.45322 334.25449 DYNA EXTERN> -1875.67801 -3705.67712 0.00000 -2548.77880 0.00000 DYNA PRESS> 0.00000 -830.73661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1007800 2015.60000 -3784.84683 2034.75338 -5819.60021 298.21887 DYNA PROP> 21.48531 -3764.55870 2095.55131 20.28812 1246.10491 DYNA INTERN> 678.52302 909.30299 0.00000 388.45322 334.25449 DYNA EXTERN> -1875.67801 -3705.67712 0.00000 -2548.77880 0.00000 DYNA PRESS> 0.00000 -830.73661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007800 UPDECI: Nonbond update at step 1007820 UPDECI: Nonbond update at step 1007840 UPDECI: Nonbond update at step 1007860 UPDECI: Nonbond update at step 1007880 DYNA> 1007900 2015.80000 -3788.30837 2064.79079 -5853.09916 302.62123 DYNA PROP> 20.75736 -3766.47410 2121.49071 21.83427 1607.94997 DYNA INTERN> 648.38134 952.81164 0.00000 364.48987 304.82771 DYNA EXTERN> -1850.70259 -3738.10532 0.00000 -2534.80183 0.00000 DYNA PRESS> 0.00000 -1071.96664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1007900 UPDECI: Nonbond update at step 1007920 UPDECI: Nonbond update at step 1007940 UPDECI: Nonbond update at step 1007960 UPDECI: Nonbond update at step 1007980 DYNA> 1008000 2016.00000 -3786.55042 2068.28014 -5854.83056 303.13264 DYNA PROP> 21.15215 -3766.68286 2127.10899 19.86756 1547.65856 DYNA INTERN> 654.81907 943.08301 0.00000 383.96124 309.13280 DYNA EXTERN> -1834.93882 -3769.60163 0.00000 -2541.28623 0.00000 DYNA PRESS> 0.00000 -1031.77237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2016.00000 -3786.52793 2042.01116 -5828.53909 299.28259 AVER PROP> 21.36120 -3766.73462 2101.38425 19.79331 2121.98372 AVER INTERN> 674.13291 944.49704 0.00000 375.66577 302.52936 AVER EXTERN> -1863.47901 -3715.39945 0.00000 -2546.48571 0.00000 AVER PRESS> 0.00000 -1414.65581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2016.00000 1.04037 22.66745 23.29098 3.32220 FLUC PROP> 0.20603 0.34979 22.04617 1.05431 667.25199 FLUC INTERN> 16.70200 19.36848 0.00000 11.75591 11.95796 FLUC EXTERN> 17.36385 19.39072 0.00000 4.90708 0.00000 FLUC PRESS> 0.00000 444.83466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.14492374E-04 3.14492374E-04 E AT STEP 0 : -3766.8920 -3766.8920 CORR. COEFFICIENT : 0.25954558 0.25954558 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1008000 2016.00000 -3786.55042 2068.28014 -5854.83056 303.13264 DYNA PROP> 21.15215 -3768.86940 2127.10899 17.68102 1547.65856 DYNA INTERN> 654.81907 943.08301 0.00000 383.96124 309.13280 DYNA EXTERN> -1834.93882 -3769.60163 0.00000 -2541.28623 0.00000 DYNA PRESS> 0.00000 -1031.77237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008000 UPDECI: Nonbond update at step 1008020 UPDECI: Nonbond update at step 1008040 UPDECI: Nonbond update at step 1008060 UPDECI: Nonbond update at step 1008080 DYNA> 1008100 2016.20000 -3786.61274 2078.79144 -5865.40418 304.67320 DYNA PROP> 21.15463 -3766.13568 2137.26272 20.47706 1416.03205 DYNA INTERN> 665.30153 917.83443 0.00000 365.57838 321.78516 DYNA EXTERN> -1878.77471 -3720.38216 0.00000 -2536.74681 0.00000 DYNA PRESS> 0.00000 -944.02137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008100 UPDECI: Nonbond update at step 1008120 UPDECI: Nonbond update at step 1008140 UPDECI: Nonbond update at step 1008160 UPDECI: Nonbond update at step 1008180 DYNA> 1008200 2016.40000 -3785.17426 2035.21485 -5820.38911 298.28650 DYNA PROP> 21.33599 -3765.83830 2094.21551 19.33595 1314.44442 DYNA INTERN> 664.83024 927.30262 0.00000 376.46897 301.36022 DYNA EXTERN> -1841.81062 -3720.82587 0.00000 -2527.71466 0.00000 DYNA PRESS> 0.00000 -876.29628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1008200 2016.40000 -3785.17426 2035.21485 -5820.38911 298.28650 DYNA PROP> 21.33599 -3768.21580 2094.21551 16.95846 1314.44442 DYNA INTERN> 664.83024 927.30262 0.00000 376.46897 301.36022 DYNA EXTERN> -1841.81062 -3720.82587 0.00000 -2527.71466 0.00000 DYNA PRESS> 0.00000 -876.29628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008200 UPDECI: Nonbond update at step 1008220 UPDECI: Nonbond update at step 1008240 UPDECI: Nonbond update at step 1008260 UPDECI: Nonbond update at step 1008280 DYNA> 1008300 2016.60000 -3788.11515 2081.51383 -5869.62898 305.07220 DYNA PROP> 20.72818 -3766.50239 2138.21462 21.61276 3104.38016 DYNA INTERN> 653.36244 955.70967 0.00000 369.57043 291.58713 DYNA EXTERN> -1875.88903 -3728.10513 0.00000 -2535.86450 0.00000 DYNA PRESS> 0.00000 -2069.58678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008300 UPDECI: Nonbond update at step 1008320 UPDECI: Nonbond update at step 1008340 UPDECI: Nonbond update at step 1008360 UPDECI: Nonbond update at step 1008380 DYNA> 1008400 2016.80000 -3787.55880 2006.47160 -5794.03040 294.07381 DYNA PROP> 21.01936 -3766.99168 2064.10173 20.56712 2731.51157 DYNA INTERN> 670.28310 939.89998 0.00000 414.82326 289.92972 DYNA EXTERN> -1857.66718 -3700.21676 0.00000 -2551.08252 0.00000 DYNA PRESS> 0.00000 -1821.00771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1008400 2016.80000 -3787.55880 2006.47160 -5794.03040 294.07381 DYNA PROP> 21.01936 -3765.43375 2064.10173 22.12504 2731.51157 DYNA INTERN> 670.28310 939.89998 0.00000 414.82326 289.92972 DYNA EXTERN> -1857.66718 -3700.21676 0.00000 -2551.08252 0.00000 DYNA PRESS> 0.00000 -1821.00771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008400 UPDECI: Nonbond update at step 1008420 UPDECI: Nonbond update at step 1008440 UPDECI: Nonbond update at step 1008460 UPDECI: Nonbond update at step 1008480 DYNA> 1008500 2017.00000 -3788.80077 2022.71691 -5811.51768 296.45477 DYNA PROP> 20.85057 -3767.89881 2079.77051 20.90196 2617.39755 DYNA INTERN> 643.21001 964.62733 0.00000 374.70797 309.16111 DYNA EXTERN> -1850.79459 -3685.65960 0.00000 -2566.76990 0.00000 DYNA PRESS> 0.00000 -1744.93170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008500 UPDECI: Nonbond update at step 1008520 UPDECI: Nonbond update at step 1008540 UPDECI: Nonbond update at step 1008560 UPDECI: Nonbond update at step 1008580 DYNA> 1008600 2017.20000 -3788.16214 2050.70403 -5838.86617 300.55664 DYNA PROP> 21.05590 -3767.53026 2108.26035 20.63187 3396.35440 DYNA INTERN> 697.24336 942.51643 0.00000 366.64755 294.71168 DYNA EXTERN> -1843.45394 -3750.20457 0.00000 -2546.32668 0.00000 DYNA PRESS> 0.00000 -2264.23627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1008600 2017.20000 -3788.16214 2050.70403 -5838.86617 300.55664 DYNA PROP> 21.05590 -3775.85703 2108.26035 12.30511 3396.35440 DYNA INTERN> 697.24336 942.51643 0.00000 366.64755 294.71168 DYNA EXTERN> -1843.45394 -3750.20457 0.00000 -2546.32668 0.00000 DYNA PRESS> 0.00000 -2264.23627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008600 UPDECI: Nonbond update at step 1008620 UPDECI: Nonbond update at step 1008640 UPDECI: Nonbond update at step 1008660 UPDECI: Nonbond update at step 1008680 DYNA> 1008700 2017.40000 -3785.36252 2036.55456 -5821.91707 298.48285 DYNA PROP> 21.39377 -3767.92395 2096.38463 17.43856 1359.97769 DYNA INTERN> 672.96183 931.32357 0.00000 368.25726 327.58975 DYNA EXTERN> -1843.17751 -3723.24086 0.00000 -2555.63112 0.00000 DYNA PRESS> 0.00000 -906.65179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008700 UPDECI: Nonbond update at step 1008720 UPDECI: Nonbond update at step 1008740 UPDECI: Nonbond update at step 1008760 UPDECI: Nonbond update at step 1008780 DYNA> 1008800 2017.60000 -3786.34595 2032.33590 -5818.68185 297.86455 DYNA PROP> 21.35479 -3767.24408 2091.28043 19.10187 2275.26676 DYNA INTERN> 686.86128 904.57998 0.00000 384.27909 311.68931 DYNA EXTERN> -1819.71388 -3742.02739 0.00000 -2544.35025 0.00000 DYNA PRESS> 0.00000 -1516.84451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1008800 2017.60000 -3786.34595 2032.33590 -5818.68185 297.86455 DYNA PROP> 21.35479 -3758.98894 2091.28043 27.35701 2275.26676 DYNA INTERN> 686.86128 904.57998 0.00000 384.27909 311.68931 DYNA EXTERN> -1819.71388 -3742.02739 0.00000 -2544.35025 0.00000 DYNA PRESS> 0.00000 -1516.84451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008800 UPDECI: Nonbond update at step 1008820 UPDECI: Nonbond update at step 1008840 UPDECI: Nonbond update at step 1008860 UPDECI: Nonbond update at step 1008880 DYNA> 1008900 2017.80000 -3785.71036 2038.96477 -5824.67513 298.83610 DYNA PROP> 21.47640 -3766.20241 2097.75728 19.50795 38.34629 DYNA INTERN> 660.83670 960.49586 0.00000 386.06221 288.50945 DYNA EXTERN> -1831.54685 -3756.54109 0.00000 -2532.49141 0.00000 DYNA PRESS> 0.00000 -25.56420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1008900 UPDECI: Nonbond update at step 1008920 UPDECI: Nonbond update at step 1008940 UPDECI: Nonbond update at step 1008960 UPDECI: Nonbond update at step 1008980 DYNA> 1009000 2018.00000 -3785.62656 2031.99213 -5817.61869 297.81417 DYNA PROP> 21.49902 -3766.39422 2091.48146 19.23234 2276.64468 DYNA INTERN> 681.46621 949.69271 0.00000 376.74901 290.79500 DYNA EXTERN> -1868.73399 -3698.68650 0.00000 -2548.90114 0.00000 DYNA PRESS> 0.00000 -1517.76312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2018.00000 -3786.46560 2039.50603 -5825.97163 298.91543 AVER PROP> 21.24308 -3766.87703 2098.26483 19.58857 2070.44788 AVER INTERN> 671.33546 949.79663 0.00000 375.85228 303.06109 AVER EXTERN> -1853.96760 -3727.52483 0.00000 -2544.52465 0.00000 AVER PRESS> 0.00000 -1380.29859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2018.00000 1.27597 24.38874 24.91587 3.57448 FLUC PROP> 0.21830 0.81187 23.84568 1.13779 711.47298 FLUC INTERN> 17.50670 20.40345 0.00000 12.13744 12.80497 FLUC EXTERN> 19.95539 19.19092 0.00000 10.44672 0.00000 FLUC PRESS> 0.00000 474.31532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.72167333E-04 -8.72167333E-04 E AT STEP 0 : -3766.4405 -3766.4405 CORR. COEFFICIENT : -0.31011533 -0.31011533 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1009000 2018.00000 -3785.62656 2031.99213 -5817.61869 297.81417 DYNA PROP> 21.49902 -3759.22300 2091.48146 26.40356 2276.64468 DYNA INTERN> 681.46621 949.69271 0.00000 376.74901 290.79500 DYNA EXTERN> -1868.73399 -3698.68650 0.00000 -2548.90114 0.00000 DYNA PRESS> 0.00000 -1517.76312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009000 UPDECI: Nonbond update at step 1009020 UPDECI: Nonbond update at step 1009040 UPDECI: Nonbond update at step 1009060 UPDECI: Nonbond update at step 1009080 DYNA> 1009100 2018.20000 -3789.03862 2031.02365 -5820.06227 297.67223 DYNA PROP> 21.08555 -3766.68939 2088.81131 22.34923 2846.42099 DYNA INTERN> 677.12065 950.26208 0.00000 344.20789 320.59741 DYNA EXTERN> -1835.51353 -3707.83787 0.00000 -2568.89890 0.00000 DYNA PRESS> 0.00000 -1897.61399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009100 UPDECI: Nonbond update at step 1009120 UPDECI: Nonbond update at step 1009140 UPDECI: Nonbond update at step 1009160 UPDECI: Nonbond update at step 1009180 DYNA> 1009200 2018.40000 -3787.57642 2026.76143 -5814.33785 297.04755 DYNA PROP> 21.59197 -3767.74694 2087.10554 19.82947 1550.77510 DYNA INTERN> 677.31462 931.50670 0.00000 361.28556 321.64739 DYNA EXTERN> -1850.65694 -3682.62272 0.00000 -2572.81245 0.00000 DYNA PRESS> 0.00000 -1033.85007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1009200 2018.40000 -3787.57642 2026.76143 -5814.33785 297.04755 DYNA PROP> 21.59197 -3765.97360 2087.10554 21.60282 1550.77510 DYNA INTERN> 677.31462 931.50670 0.00000 361.28556 321.64739 DYNA EXTERN> -1850.65694 -3682.62272 0.00000 -2572.81245 0.00000 DYNA PRESS> 0.00000 -1033.85007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009200 UPDECI: Nonbond update at step 1009220 UPDECI: Nonbond update at step 1009240 UPDECI: Nonbond update at step 1009260 UPDECI: Nonbond update at step 1009280 DYNA> 1009300 2018.60000 -3785.68087 2008.48259 -5794.16346 294.36855 DYNA PROP> 21.80398 -3767.65007 2070.10009 18.03081 2622.93974 DYNA INTERN> 702.36822 937.43581 0.00000 364.06706 319.24441 DYNA EXTERN> -1832.92782 -3722.81906 0.00000 -2561.53207 0.00000 DYNA PRESS> 0.00000 -1748.62649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009300 UPDECI: Nonbond update at step 1009320 UPDECI: Nonbond update at step 1009340 UPDECI: Nonbond update at step 1009360 UPDECI: Nonbond update at step 1009380 DYNA> 1009400 2018.80000 -3787.32532 2082.74945 -5870.07476 305.25330 DYNA PROP> 21.47599 -3766.72617 2142.18394 20.59914 483.08361 DYNA INTERN> 655.37744 916.14005 0.00000 371.60577 317.22484 DYNA EXTERN> -1844.59043 -3737.03071 0.00000 -2548.80173 0.00000 DYNA PRESS> 0.00000 -322.05574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1009400 2018.80000 -3787.32532 2082.74945 -5870.07476 305.25330 DYNA PROP> 21.47599 -3762.85590 2142.18394 24.46942 483.08361 DYNA INTERN> 655.37744 916.14005 0.00000 371.60577 317.22484 DYNA EXTERN> -1844.59043 -3737.03071 0.00000 -2548.80173 0.00000 DYNA PRESS> 0.00000 -322.05574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009400 UPDECI: Nonbond update at step 1009420 UPDECI: Nonbond update at step 1009440 UPDECI: Nonbond update at step 1009460 UPDECI: Nonbond update at step 1009480 DYNA> 1009500 2019.00000 -3787.26478 2046.17611 -5833.44089 299.89301 DYNA PROP> 21.31314 -3765.95569 2104.60806 21.30909 997.27466 DYNA INTERN> 679.66800 939.68653 0.00000 391.87492 298.03776 DYNA EXTERN> -1865.91762 -3739.30759 0.00000 -2537.48288 0.00000 DYNA PRESS> 0.00000 -664.84977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009500 UPDECI: Nonbond update at step 1009520 UPDECI: Nonbond update at step 1009540 UPDECI: Nonbond update at step 1009560 UPDECI: Nonbond update at step 1009580 DYNA> 1009600 2019.20000 -3784.60437 2046.55956 -5831.16393 299.94921 DYNA PROP> 21.36325 -3764.39498 2105.92351 20.20939 1560.13164 DYNA INTERN> 666.89558 959.35506 0.00000 363.22133 294.22235 DYNA EXTERN> -1873.99863 -3707.70300 0.00000 -2533.15662 0.00000 DYNA PRESS> 0.00000 -1040.08776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1009600 2019.20000 -3784.60437 2046.55956 -5831.16393 299.94921 DYNA PROP> 21.36325 -3768.36662 2105.92351 16.23776 1560.13164 DYNA INTERN> 666.89558 959.35506 0.00000 363.22133 294.22235 DYNA EXTERN> -1873.99863 -3707.70300 0.00000 -2533.15662 0.00000 DYNA PRESS> 0.00000 -1040.08776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009600 UPDECI: Nonbond update at step 1009620 UPDECI: Nonbond update at step 1009640 UPDECI: Nonbond update at step 1009660 UPDECI: Nonbond update at step 1009680 DYNA> 1009700 2019.40000 -3784.60361 2084.75419 -5869.35781 305.54712 DYNA PROP> 21.54815 -3764.13270 2144.36845 20.47091 1846.15672 DYNA INTERN> 684.52389 902.69851 0.00000 371.10805 296.13146 DYNA EXTERN> -1851.92211 -3748.52498 0.00000 -2523.37263 0.00000 DYNA PRESS> 0.00000 -1230.77115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009700 UPDECI: Nonbond update at step 1009720 UPDECI: Nonbond update at step 1009740 UPDECI: Nonbond update at step 1009760 UPDECI: Nonbond update at step 1009780 DYNA> 1009800 2019.60000 -3782.59203 1997.63492 -5780.22695 292.77869 DYNA PROP> 22.06193 -3764.84616 2060.20822 17.74587 2263.90283 DYNA INTERN> 723.44957 934.29493 0.00000 398.63410 308.12724 DYNA EXTERN> -1867.61885 -3741.92319 0.00000 -2535.19076 0.00000 DYNA PRESS> 0.00000 -1509.26856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1009800 2019.60000 -3782.59203 1997.63492 -5780.22695 292.77869 DYNA PROP> 22.06193 -3763.04535 2060.20822 19.54668 2263.90283 DYNA INTERN> 723.44957 934.29493 0.00000 398.63410 308.12724 DYNA EXTERN> -1867.61885 -3741.92319 0.00000 -2535.19076 0.00000 DYNA PRESS> 0.00000 -1509.26856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009800 UPDECI: Nonbond update at step 1009820 UPDECI: Nonbond update at step 1009840 UPDECI: Nonbond update at step 1009860 UPDECI: Nonbond update at step 1009880 DYNA> 1009900 2019.80000 -3786.22123 2076.47820 -5862.69943 304.33417 DYNA PROP> 21.42276 -3764.11494 2135.18080 22.10628 1423.00787 DYNA INTERN> 672.62641 896.76991 0.00000 397.31861 293.00086 DYNA EXTERN> -1837.95605 -3746.63556 0.00000 -2537.82360 0.00000 DYNA PRESS> 0.00000 -948.67192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1009900 UPDECI: Nonbond update at step 1009920 UPDECI: Nonbond update at step 1009940 UPDECI: Nonbond update at step 1009960 UPDECI: Nonbond update at step 1009980 DYNA> 1010000 2020.00000 -3783.54949 2054.18990 -5837.73939 301.06753 DYNA PROP> 21.76175 -3764.45918 2115.00193 19.09032 2669.01847 DYNA INTERN> 698.81275 956.44119 0.00000 351.19756 327.65518 DYNA EXTERN> -1873.03441 -3761.30856 0.00000 -2537.50309 0.00000 DYNA PRESS> 0.00000 -1779.34565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2020.00000 -3785.71699 2037.76697 -5823.48396 298.66055 AVER PROP> 21.52443 -3765.73257 2097.73231 19.98442 2104.17707 AVER INTERN> 681.24410 943.49612 0.00000 373.72658 303.49594 AVER EXTERN> -1855.45308 -3723.02384 0.00000 -2546.96978 0.00000 AVER PRESS> 0.00000 -1402.78471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2020.00000 1.81277 25.12849 25.65741 3.68290 FLUC PROP> 0.24280 1.44968 24.44525 1.25801 753.22874 FLUC INTERN> 19.70168 21.82765 0.00000 12.33613 12.50641 FLUC EXTERN> 18.51099 23.75627 0.00000 16.83878 0.00000 FLUC PRESS> 0.00000 502.15249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.48325633E-03 4.48325633E-03 E AT STEP 0 : -3767.9764 -3767.9764 CORR. COEFFICIENT : 0.89275105 0.89275105 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1010000 2020.00000 -3783.54949 2054.18990 -5837.73939 301.06753 DYNA PROP> 21.76175 -3765.38106 2115.00193 18.16844 2669.01847 DYNA INTERN> 698.81275 956.44119 0.00000 351.19756 327.65518 DYNA EXTERN> -1873.03441 -3761.30856 0.00000 -2537.50309 0.00000 DYNA PRESS> 0.00000 -1779.34565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010000 UPDECI: Nonbond update at step 1010020 UPDECI: Nonbond update at step 1010040 UPDECI: Nonbond update at step 1010060 UPDECI: Nonbond update at step 1010080 DYNA> 1010100 2020.20000 -3782.98878 2045.02051 -5828.00929 299.72364 DYNA PROP> 21.72697 -3764.92739 2106.06814 18.06138 2933.70827 DYNA INTERN> 696.45060 948.65248 0.00000 351.54397 306.30192 DYNA EXTERN> -1845.44553 -3729.16760 0.00000 -2556.34513 0.00000 DYNA PRESS> 0.00000 -1955.80551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010100 UPDECI: Nonbond update at step 1010120 UPDECI: Nonbond update at step 1010140 UPDECI: Nonbond update at step 1010160 UPDECI: Nonbond update at step 1010180 DYNA> 1010200 2020.40000 -3785.99961 2023.27545 -5809.27506 296.53663 DYNA PROP> 21.15276 -3764.16782 2081.69056 21.83179 2404.48861 DYNA INTERN> 647.37444 944.78671 0.00000 405.22994 317.27899 DYNA EXTERN> -1845.03585 -3729.41283 0.00000 -2549.49646 0.00000 DYNA PRESS> 0.00000 -1602.99241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1010200 2020.40000 -3785.99961 2023.27545 -5809.27506 296.53663 DYNA PROP> 21.15276 -3760.99205 2081.69056 25.00756 2404.48861 DYNA INTERN> 647.37444 944.78671 0.00000 405.22994 317.27899 DYNA EXTERN> -1845.03585 -3729.41283 0.00000 -2549.49646 0.00000 DYNA PRESS> 0.00000 -1602.99241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010200 UPDECI: Nonbond update at step 1010220 UPDECI: Nonbond update at step 1010240 UPDECI: Nonbond update at step 1010260 UPDECI: Nonbond update at step 1010280 DYNA> 1010300 2020.60000 -3785.29913 2041.51567 -5826.81480 299.20997 DYNA PROP> 21.29810 -3764.78097 2101.05357 20.51816 738.99266 DYNA INTERN> 662.45247 952.87096 0.00000 380.81742 305.19450 DYNA EXTERN> -1856.79020 -3729.50440 0.00000 -2541.85555 0.00000 DYNA PRESS> 0.00000 -492.66177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010300 UPDECI: Nonbond update at step 1010320 UPDECI: Nonbond update at step 1010340 UPDECI: Nonbond update at step 1010360 UPDECI: Nonbond update at step 1010380 DYNA> 1010400 2020.80000 -3784.65816 2068.72045 -5853.37861 303.19717 DYNA PROP> 21.36052 -3764.82508 2128.81013 19.83308 2200.54952 DYNA INTERN> 663.08061 934.50313 0.00000 370.90664 322.25810 DYNA EXTERN> -1854.13432 -3759.53664 0.00000 -2530.45612 0.00000 DYNA PRESS> 0.00000 -1467.03302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1010400 2020.80000 -3784.65816 2068.72045 -5853.37861 303.19717 DYNA PROP> 21.36052 -3769.10805 2128.81013 15.55010 2200.54952 DYNA INTERN> 663.08061 934.50313 0.00000 370.90664 322.25810 DYNA EXTERN> -1854.13432 -3759.53664 0.00000 -2530.45612 0.00000 DYNA PRESS> 0.00000 -1467.03302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010400 UPDECI: Nonbond update at step 1010420 UPDECI: Nonbond update at step 1010440 UPDECI: Nonbond update at step 1010460 UPDECI: Nonbond update at step 1010480 DYNA> 1010500 2021.00000 -3783.91185 2027.90517 -5811.81702 297.21517 DYNA PROP> 21.46507 -3764.82583 2089.01658 19.08602 846.47861 DYNA INTERN> 672.30352 975.15581 0.00000 372.42183 301.79869 DYNA EXTERN> -1844.63430 -3757.46176 0.00000 -2531.40080 0.00000 DYNA PRESS> 0.00000 -564.31908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010500 UPDECI: Nonbond update at step 1010520 UPDECI: Nonbond update at step 1010540 UPDECI: Nonbond update at step 1010560 UPDECI: Nonbond update at step 1010580 DYNA> 1010600 2021.20000 -3787.43638 2065.68450 -5853.12087 302.75221 DYNA PROP> 21.31310 -3764.92929 2124.47527 22.50708 407.94152 DYNA INTERN> 651.95135 917.62450 0.00000 375.27698 301.57201 DYNA EXTERN> -1828.11073 -3729.45023 0.00000 -2541.98476 0.00000 DYNA PRESS> 0.00000 -271.96101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1010600 2021.20000 -3787.43638 2065.68450 -5853.12087 302.75221 DYNA PROP> 21.31310 -3768.69417 2124.47527 18.74221 407.94152 DYNA INTERN> 651.95135 917.62450 0.00000 375.27698 301.57201 DYNA EXTERN> -1828.11073 -3729.45023 0.00000 -2541.98476 0.00000 DYNA PRESS> 0.00000 -271.96101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010600 UPDECI: Nonbond update at step 1010620 UPDECI: Nonbond update at step 1010640 UPDECI: Nonbond update at step 1010660 UPDECI: Nonbond update at step 1010680 DYNA> 1010700 2021.40000 -3786.08420 2034.52530 -5820.60950 298.18544 DYNA PROP> 21.51471 -3765.08650 2094.30019 20.99770 1487.42768 DYNA INTERN> 677.73446 961.06543 0.00000 370.78367 304.82436 DYNA EXTERN> -1817.89137 -3771.47019 0.00000 -2545.65586 0.00000 DYNA PRESS> 0.00000 -991.61845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010700 UPDECI: Nonbond update at step 1010720 UPDECI: Nonbond update at step 1010740 UPDECI: Nonbond update at step 1010760 UPDECI: Nonbond update at step 1010780 DYNA> 1010800 2021.60000 -3786.57856 2031.42876 -5818.00732 297.73160 DYNA PROP> 21.36680 -3766.12921 2090.65205 20.44935 2084.98227 DYNA INTERN> 684.62618 939.17405 0.00000 382.36420 301.98861 DYNA EXTERN> -1845.04030 -3724.01367 0.00000 -2557.10640 0.00000 DYNA PRESS> 0.00000 -1389.98818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1010800 2021.60000 -3786.57856 2031.42876 -5818.00732 297.73160 DYNA PROP> 21.36680 -3761.91117 2090.65205 24.66740 2084.98227 DYNA INTERN> 684.62618 939.17405 0.00000 382.36420 301.98861 DYNA EXTERN> -1845.04030 -3724.01367 0.00000 -2557.10640 0.00000 DYNA PRESS> 0.00000 -1389.98818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010800 UPDECI: Nonbond update at step 1010820 UPDECI: Nonbond update at step 1010840 UPDECI: Nonbond update at step 1010860 UPDECI: Nonbond update at step 1010880 DYNA> 1010900 2021.80000 -3785.55877 2031.93136 -5817.49013 297.80526 DYNA PROP> 21.55938 -3766.30127 2092.40040 19.25750 2272.12073 DYNA INTERN> 661.00914 930.35259 0.00000 359.70095 312.05511 DYNA EXTERN> -1809.41084 -3702.98799 0.00000 -2568.20909 0.00000 DYNA PRESS> 0.00000 -1514.74715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1010900 UPDECI: Nonbond update at step 1010920 UPDECI: Nonbond update at step 1010940 UPDECI: Nonbond update at step 1010960 UPDECI: Nonbond update at step 1010980 DYNA> 1011000 2022.00000 -3786.77855 2027.58472 -5814.36327 297.16821 DYNA PROP> 21.47200 -3766.85690 2087.23217 19.92165 1717.62817 DYNA INTERN> 679.10963 988.16435 0.00000 351.86327 310.15787 DYNA EXTERN> -1823.89779 -3748.73346 0.00000 -2571.02715 0.00000 DYNA PRESS> 0.00000 -1145.08545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2022.00000 -3785.19011 2041.46920 -5826.65931 299.20316 AVER PROP> 21.52038 -3765.18010 2101.49761 20.01001 2089.19684 AVER INTERN> 682.20302 944.56891 0.00000 376.23768 302.00490 AVER EXTERN> -1845.24749 -3737.09187 0.00000 -2549.33447 0.00000 AVER PRESS> 0.00000 -1392.79790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2022.00000 1.26841 25.73931 26.29086 3.77242 FLUC PROP> 0.23381 0.69283 25.14481 1.20540 791.25920 FLUC INTERN> 18.84350 21.03223 0.00000 13.50946 11.62002 FLUC EXTERN> 21.22933 19.62046 0.00000 12.56751 0.00000 FLUC PRESS> 0.00000 527.50613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.02457042E-03 -2.02457042E-03 E AT STEP 0 : -3764.1668 -3764.1668 CORR. COEFFICIENT : -0.84355775 -0.84355775 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1011000 2022.00000 -3786.77855 2027.58472 -5814.36327 297.16821 DYNA PROP> 21.47200 -3771.76090 2087.23217 15.01765 1717.62817 DYNA INTERN> 679.10963 988.16435 0.00000 351.86327 310.15787 DYNA EXTERN> -1823.89779 -3748.73346 0.00000 -2571.02715 0.00000 DYNA PRESS> 0.00000 -1145.08545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011000 UPDECI: Nonbond update at step 1011020 UPDECI: Nonbond update at step 1011040 UPDECI: Nonbond update at step 1011060 UPDECI: Nonbond update at step 1011080 DYNA> 1011100 2022.20000 -3785.57832 2086.42986 -5872.00818 305.79271 DYNA PROP> 21.44087 -3765.77366 2145.25829 19.80466 2918.37672 DYNA INTERN> 682.38712 944.75488 0.00000 360.48368 299.36026 DYNA EXTERN> -1884.38467 -3699.94604 0.00000 -2574.66340 0.00000 DYNA PRESS> 0.00000 -1945.58448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011100 UPDECI: Nonbond update at step 1011120 UPDECI: Nonbond update at step 1011140 UPDECI: Nonbond update at step 1011160 UPDECI: Nonbond update at step 1011180 DYNA> 1011200 2022.40000 -3786.18141 2034.05660 -5820.23801 298.11674 DYNA PROP> 21.23350 -3765.34057 2092.25855 20.84084 2424.52497 DYNA INTERN> 680.22446 934.87438 0.00000 376.60993 300.81013 DYNA EXTERN> -1830.03274 -3721.93415 0.00000 -2560.79001 0.00000 DYNA PRESS> 0.00000 -1616.34998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1011200 2022.40000 -3786.18141 2034.05660 -5820.23801 298.11674 DYNA PROP> 21.23350 -3765.71746 2092.25855 20.46395 2424.52497 DYNA INTERN> 680.22446 934.87438 0.00000 376.60993 300.81013 DYNA EXTERN> -1830.03274 -3721.93415 0.00000 -2560.79001 0.00000 DYNA PRESS> 0.00000 -1616.34998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011200 UPDECI: Nonbond update at step 1011220 UPDECI: Nonbond update at step 1011240 UPDECI: Nonbond update at step 1011260 UPDECI: Nonbond update at step 1011280 DYNA> 1011300 2022.60000 -3784.17157 2023.86502 -5808.03658 296.62304 DYNA PROP> 21.52025 -3765.39311 2084.20732 18.77846 1994.46099 DYNA INTERN> 674.62320 962.01728 0.00000 372.16426 292.97980 DYNA EXTERN> -1837.95666 -3712.79220 0.00000 -2559.07226 0.00000 DYNA PRESS> 0.00000 -1329.64066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011300 UPDECI: Nonbond update at step 1011320 UPDECI: Nonbond update at step 1011340 UPDECI: Nonbond update at step 1011360 UPDECI: Nonbond update at step 1011380 DYNA> 1011400 2022.80000 -3782.98920 2039.53367 -5822.52288 298.91948 DYNA PROP> 21.34301 -3764.41020 2099.21907 18.57900 2703.81729 DYNA INTERN> 669.35378 927.93448 0.00000 372.68927 302.89861 DYNA EXTERN> -1857.32284 -3683.74795 0.00000 -2554.32823 0.00000 DYNA PRESS> 0.00000 -1802.54486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1011400 2022.80000 -3782.98920 2039.53367 -5822.52288 298.91948 DYNA PROP> 21.34301 -3758.47501 2099.21907 24.51419 2703.81729 DYNA INTERN> 669.35378 927.93448 0.00000 372.68927 302.89861 DYNA EXTERN> -1857.32284 -3683.74795 0.00000 -2554.32823 0.00000 DYNA PRESS> 0.00000 -1802.54486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011400 UPDECI: Nonbond update at step 1011420 UPDECI: Nonbond update at step 1011440 UPDECI: Nonbond update at step 1011460 UPDECI: Nonbond update at step 1011480 DYNA> 1011500 2023.00000 -3782.72893 2025.82906 -5808.55799 296.91089 DYNA PROP> 21.42232 -3763.67715 2085.00545 19.05179 1592.77863 DYNA INTERN> 667.69708 966.89134 0.00000 388.91139 309.90594 DYNA EXTERN> -1893.47266 -3686.37425 0.00000 -2562.11684 0.00000 DYNA PRESS> 0.00000 -1061.85242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011500 UPDECI: Nonbond update at step 1011520 UPDECI: Nonbond update at step 1011540 UPDECI: Nonbond update at step 1011560 UPDECI: Nonbond update at step 1011580 DYNA> 1011600 2023.20000 -3783.47103 2045.48825 -5828.95928 299.79220 DYNA PROP> 21.27258 -3763.27468 2103.92399 20.19635 2857.21871 DYNA INTERN> 668.10467 935.79040 0.00000 396.21505 290.29973 DYNA EXTERN> -1875.88666 -3691.67668 0.00000 -2551.80579 0.00000 DYNA PRESS> 0.00000 -1904.81247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1011600 2023.20000 -3783.47103 2045.48825 -5828.95928 299.79220 DYNA PROP> 21.27258 -3759.59413 2103.92399 23.87690 2857.21871 DYNA INTERN> 668.10467 935.79040 0.00000 396.21505 290.29973 DYNA EXTERN> -1875.88666 -3691.67668 0.00000 -2551.80579 0.00000 DYNA PRESS> 0.00000 -1904.81247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011600 UPDECI: Nonbond update at step 1011620 UPDECI: Nonbond update at step 1011640 UPDECI: Nonbond update at step 1011660 UPDECI: Nonbond update at step 1011680 DYNA> 1011700 2023.40000 -3784.19715 2082.32199 -5866.51914 305.19065 DYNA PROP> 21.13021 -3763.08912 2139.83877 21.10803 2716.26062 DYNA INTERN> 679.09896 912.75901 0.00000 386.74370 280.62989 DYNA EXTERN> -1867.88460 -3714.99736 0.00000 -2542.86873 0.00000 DYNA PRESS> 0.00000 -1810.84041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011700 UPDECI: Nonbond update at step 1011720 UPDECI: Nonbond update at step 1011740 UPDECI: Nonbond update at step 1011760 UPDECI: Nonbond update at step 1011780 DYNA> 1011800 2023.60000 -3782.03480 2028.94142 -5810.97622 297.36705 DYNA PROP> 21.39086 -3762.77924 2087.96323 19.25557 1506.57914 DYNA INTERN> 654.82987 933.25469 0.00000 380.90508 330.26007 DYNA EXTERN> -1840.40497 -3733.03226 0.00000 -2536.78869 0.00000 DYNA PRESS> 0.00000 -1004.38610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1011800 2023.60000 -3782.03480 2028.94142 -5810.97622 297.36705 DYNA PROP> 21.39086 -3763.76861 2087.96323 18.26619 1506.57914 DYNA INTERN> 654.82987 933.25469 0.00000 380.90508 330.26007 DYNA EXTERN> -1840.40497 -3733.03226 0.00000 -2536.78869 0.00000 DYNA PRESS> 0.00000 -1004.38610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011800 UPDECI: Nonbond update at step 1011820 UPDECI: Nonbond update at step 1011840 UPDECI: Nonbond update at step 1011860 UPDECI: Nonbond update at step 1011880 DYNA> 1011900 2023.80000 -3782.35408 2059.02543 -5841.37951 301.77624 DYNA PROP> 21.31899 -3762.22071 2117.18791 20.13337 1018.31435 DYNA INTERN> 649.78079 914.31048 0.00000 379.95797 323.29315 DYNA EXTERN> -1853.59941 -3734.64752 0.00000 -2520.47496 0.00000 DYNA PRESS> 0.00000 -678.87623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1011900 UPDECI: Nonbond update at step 1011920 UPDECI: Nonbond update at step 1011940 UPDECI: Nonbond update at step 1011960 UPDECI: Nonbond update at step 1011980 DYNA> 1012000 2024.00000 -3782.12374 2060.81473 -5842.93847 302.03849 DYNA PROP> 21.33368 -3762.07271 2119.05394 20.05103 3509.16826 DYNA INTERN> 673.52894 950.53478 0.00000 373.80682 307.85481 DYNA EXTERN> -1845.37609 -3764.13117 0.00000 -2539.15656 0.00000 DYNA PRESS> 0.00000 -2339.44551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2024.00000 -3783.56429 2039.38967 -5822.95396 298.89837 AVER PROP> 21.34877 -3763.92071 2098.32360 19.64358 2105.32221 AVER INTERN> 672.91282 947.11538 0.00000 375.08216 304.71695 AVER EXTERN> -1856.13564 -3716.25636 0.00000 -2550.38928 0.00000 AVER PRESS> 0.00000 -1403.54814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2024.00000 1.75265 24.86569 25.35000 3.64438 FLUC PROP> 0.21147 1.33975 24.22743 1.12092 754.94924 FLUC INTERN> 19.01655 21.48154 0.00000 12.82477 13.34329 FLUC EXTERN> 23.00915 16.77584 0.00000 13.42019 0.00000 FLUC PRESS> 0.00000 503.29949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.49587435E-03 4.49587435E-03 E AT STEP 0 : -3766.1709 -3766.1709 CORR. COEFFICIENT : 0.96872614 0.96872614 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1012000 2024.00000 -3782.12374 2060.81473 -5842.93847 302.03849 DYNA PROP> 21.33368 -3767.52041 2119.05394 14.60333 3509.16826 DYNA INTERN> 673.52894 950.53478 0.00000 373.80682 307.85481 DYNA EXTERN> -1845.37609 -3764.13117 0.00000 -2539.15656 0.00000 DYNA PRESS> 0.00000 -2339.44551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012000 UPDECI: Nonbond update at step 1012020 UPDECI: Nonbond update at step 1012040 UPDECI: Nonbond update at step 1012060 UPDECI: Nonbond update at step 1012080 DYNA> 1012100 2024.20000 -3782.27598 2052.54618 -5834.82216 300.82663 DYNA PROP> 21.24099 -3762.46456 2111.36344 19.81142 682.10159 DYNA INTERN> 655.27812 970.65360 0.00000 352.86399 297.76438 DYNA EXTERN> -1857.46647 -3709.31656 0.00000 -2544.59923 0.00000 DYNA PRESS> 0.00000 -454.73440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012100 UPDECI: Nonbond update at step 1012120 UPDECI: Nonbond update at step 1012140 UPDECI: Nonbond update at step 1012160 UPDECI: Nonbond update at step 1012180 DYNA> 1012200 2024.40000 -3782.52548 2057.05555 -5839.58103 301.48753 DYNA PROP> 21.41799 -3762.55828 2115.78249 19.96720 1135.68263 DYNA INTERN> 678.92274 958.61352 0.00000 349.69062 291.30655 DYNA EXTERN> -1866.46018 -3703.16617 0.00000 -2548.48811 0.00000 DYNA PRESS> 0.00000 -757.12176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1012200 2024.40000 -3782.52548 2057.05555 -5839.58103 301.48753 DYNA PROP> 21.41799 -3767.33960 2115.78249 15.18588 1135.68263 DYNA INTERN> 678.92274 958.61352 0.00000 349.69062 291.30655 DYNA EXTERN> -1866.46018 -3703.16617 0.00000 -2548.48811 0.00000 DYNA PRESS> 0.00000 -757.12176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012200 UPDECI: Nonbond update at step 1012220 UPDECI: Nonbond update at step 1012240 UPDECI: Nonbond update at step 1012260 UPDECI: Nonbond update at step 1012280 DYNA> 1012300 2024.60000 -3781.47821 2040.95686 -5822.43506 299.12806 DYNA PROP> 21.42901 -3762.41177 2100.53201 19.06643 3020.23129 DYNA INTERN> 669.08355 931.80388 0.00000 363.98777 313.39183 DYNA EXTERN> -1841.49771 -3709.00817 0.00000 -2550.19622 0.00000 DYNA PRESS> 0.00000 -2013.48753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012300 UPDECI: Nonbond update at step 1012320 UPDECI: Nonbond update at step 1012340 UPDECI: Nonbond update at step 1012360 UPDECI: Nonbond update at step 1012380 DYNA> 1012400 2024.80000 -3784.65369 2097.57288 -5882.22658 307.42586 DYNA PROP> 20.89447 -3763.24773 2154.87519 21.40596 1478.17468 DYNA INTERN> 626.06281 927.16949 0.00000 392.73124 285.56491 DYNA EXTERN> -1844.53658 -3715.13672 0.00000 -2554.08173 0.00000 DYNA PRESS> 0.00000 -985.44979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1012400 2024.80000 -3784.65369 2097.57288 -5882.22658 307.42586 DYNA PROP> 20.89447 -3766.03384 2154.87519 18.61985 1478.17468 DYNA INTERN> 626.06281 927.16949 0.00000 392.73124 285.56491 DYNA EXTERN> -1844.53658 -3715.13672 0.00000 -2554.08173 0.00000 DYNA PRESS> 0.00000 -985.44979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012400 UPDECI: Nonbond update at step 1012420 UPDECI: Nonbond update at step 1012440 UPDECI: Nonbond update at step 1012460 UPDECI: Nonbond update at step 1012480 DYNA> 1012500 2025.00000 -3781.88553 2064.84346 -5846.72899 302.62895 DYNA PROP> 21.48089 -3762.97429 2124.46430 18.91125 1927.77537 DYNA INTERN> 673.05626 918.88398 0.00000 385.28339 300.35910 DYNA EXTERN> -1845.55226 -3735.00373 0.00000 -2543.75574 0.00000 DYNA PRESS> 0.00000 -1285.18358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012500 UPDECI: Nonbond update at step 1012520 UPDECI: Nonbond update at step 1012540 UPDECI: Nonbond update at step 1012560 UPDECI: Nonbond update at step 1012580 DYNA> 1012600 2025.20000 -3782.17095 2032.75925 -5814.93020 297.92660 DYNA PROP> 21.10857 -3761.80819 2091.01416 20.36276 2586.18996 DYNA INTERN> 669.10412 941.21270 0.00000 399.18233 315.54554 DYNA EXTERN> -1860.53538 -3749.70348 0.00000 -2529.73602 0.00000 DYNA PRESS> 0.00000 -1724.12664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1012600 2025.20000 -3782.17095 2032.75925 -5814.93020 297.92660 DYNA PROP> 21.10857 -3756.39554 2091.01416 25.77541 2586.18996 DYNA INTERN> 669.10412 941.21270 0.00000 399.18233 315.54554 DYNA EXTERN> -1860.53538 -3749.70348 0.00000 -2529.73602 0.00000 DYNA PRESS> 0.00000 -1724.12664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012600 UPDECI: Nonbond update at step 1012620 UPDECI: Nonbond update at step 1012640 UPDECI: Nonbond update at step 1012660 UPDECI: Nonbond update at step 1012680 DYNA> 1012700 2025.40000 -3779.69359 2024.10750 -5803.80108 296.65858 DYNA PROP> 21.68703 -3761.75928 2084.36614 17.93431 2904.50708 DYNA INTERN> 703.73738 956.39655 0.00000 381.51693 293.66693 DYNA EXTERN> -1881.63110 -3728.89502 0.00000 -2528.59275 0.00000 DYNA PRESS> 0.00000 -1936.33805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012700 UPDECI: Nonbond update at step 1012720 UPDECI: Nonbond update at step 1012740 UPDECI: Nonbond update at step 1012760 UPDECI: Nonbond update at step 1012780 DYNA> 1012800 2025.60000 -3782.57722 2058.64008 -5841.21730 301.71977 DYNA PROP> 20.82612 -3761.55031 2115.26445 21.02691 1573.77889 DYNA INTERN> 629.73678 971.55603 0.00000 395.10083 298.08795 DYNA EXTERN> -1887.14325 -3715.21011 0.00000 -2533.34553 0.00000 DYNA PRESS> 0.00000 -1049.18593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1012800 2025.60000 -3782.57722 2058.64008 -5841.21730 301.71977 DYNA PROP> 20.82612 -3760.75053 2115.26445 21.82669 1573.77889 DYNA INTERN> 629.73678 971.55603 0.00000 395.10083 298.08795 DYNA EXTERN> -1887.14325 -3715.21011 0.00000 -2533.34553 0.00000 DYNA PRESS> 0.00000 -1049.18593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012800 UPDECI: Nonbond update at step 1012820 UPDECI: Nonbond update at step 1012840 UPDECI: Nonbond update at step 1012860 UPDECI: Nonbond update at step 1012880 DYNA> 1012900 2025.80000 -3781.39624 2040.56822 -5821.96446 299.07111 DYNA PROP> 21.19459 -3761.44290 2098.91788 19.95333 2042.99456 DYNA INTERN> 655.75110 955.56656 0.00000 386.27220 293.34597 DYNA EXTERN> -1851.65018 -3721.81604 0.00000 -2539.43406 0.00000 DYNA PRESS> 0.00000 -1361.99637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1012900 UPDECI: Nonbond update at step 1012920 UPDECI: Nonbond update at step 1012940 UPDECI: Nonbond update at step 1012960 UPDECI: Nonbond update at step 1012980 DYNA> 1013000 2026.00000 -3780.09661 2039.42457 -5819.52118 298.90349 DYNA PROP> 21.58497 -3762.42211 2099.19026 17.67450 1496.50786 DYNA INTERN> 698.88810 964.76336 0.00000 376.63764 289.52348 DYNA EXTERN> -1865.28386 -3747.15031 0.00000 -2536.89959 0.00000 DYNA PRESS> 0.00000 -997.67191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2026.00000 -3781.77918 2042.57905 -5824.35822 299.36582 AVER PROP> 21.30156 -3762.16372 2101.42829 19.61546 2080.37084 AVER INTERN> 667.06891 944.66906 0.00000 382.11120 301.92041 AVER EXTERN> -1854.95293 -3723.75666 0.00000 -2541.41820 0.00000 AVER PRESS> 0.00000 -1386.91389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2026.00000 1.34971 24.52608 25.30721 3.59461 FLUC PROP> 0.24642 0.55450 23.75251 1.33043 753.95698 FLUC INTERN> 18.68425 20.59781 0.00000 15.03689 11.64024 FLUC EXTERN> 15.91962 23.76529 0.00000 11.41924 0.00000 FLUC PRESS> 0.00000 502.63799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.18583236E-03 1.18583236E-03 E AT STEP 0 : -3762.7572 -3762.7572 CORR. COEFFICIENT : 0.61735379 0.61735379 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1013000 2026.00000 -3780.09661 2039.42457 -5819.52118 298.90349 DYNA PROP> 21.58497 -3764.30559 2099.19026 15.79103 1496.50786 DYNA INTERN> 698.88810 964.76336 0.00000 376.63764 289.52348 DYNA EXTERN> -1865.28386 -3747.15031 0.00000 -2536.89959 0.00000 DYNA PRESS> 0.00000 -997.67191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013000 UPDECI: Nonbond update at step 1013020 UPDECI: Nonbond update at step 1013040 UPDECI: Nonbond update at step 1013060 UPDECI: Nonbond update at step 1013080 DYNA> 1013100 2026.20000 -3781.67190 2052.68419 -5834.35609 300.84685 DYNA PROP> 21.29424 -3761.59024 2110.87500 20.08166 2008.18872 DYNA INTERN> 659.13563 939.97761 0.00000 393.46250 298.50549 DYNA EXTERN> -1848.18531 -3730.23355 0.00000 -2547.01846 0.00000 DYNA PRESS> 0.00000 -1338.79248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013100 UPDECI: Nonbond update at step 1013120 UPDECI: Nonbond update at step 1013140 UPDECI: Nonbond update at step 1013160 UPDECI: Nonbond update at step 1013180 DYNA> 1013200 2026.40000 -3782.44588 2046.15173 -5828.59761 299.88944 DYNA PROP> 21.03235 -3762.14872 2104.32783 20.29716 2380.91929 DYNA INTERN> 661.86477 941.99135 0.00000 369.12953 329.36700 DYNA EXTERN> -1861.83342 -3716.21439 0.00000 -2552.90246 0.00000 DYNA PRESS> 0.00000 -1587.27953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1013200 2026.40000 -3782.44588 2046.15173 -5828.59761 299.88944 DYNA PROP> 21.03235 -3758.45109 2104.32783 23.99479 2380.91929 DYNA INTERN> 661.86477 941.99135 0.00000 369.12953 329.36700 DYNA EXTERN> -1861.83342 -3716.21439 0.00000 -2552.90246 0.00000 DYNA PRESS> 0.00000 -1587.27953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013200 UPDECI: Nonbond update at step 1013220 UPDECI: Nonbond update at step 1013240 UPDECI: Nonbond update at step 1013260 UPDECI: Nonbond update at step 1013280 DYNA> 1013300 2026.60000 -3781.03600 2058.21065 -5839.24665 301.65683 DYNA PROP> 21.43416 -3762.09676 2117.76507 18.93924 1541.13017 DYNA INTERN> 678.73370 947.77142 0.00000 380.88285 296.00655 DYNA EXTERN> -1843.42720 -3749.51510 0.00000 -2549.69887 0.00000 DYNA PRESS> 0.00000 -1027.42011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013300 UPDECI: Nonbond update at step 1013320 UPDECI: Nonbond update at step 1013340 UPDECI: Nonbond update at step 1013360 UPDECI: Nonbond update at step 1013380 DYNA> 1013400 2026.80000 -3784.48449 2091.88824 -5876.37273 306.59270 DYNA PROP> 20.78417 -3761.52451 2148.31762 22.95998 1332.26413 DYNA INTERN> 617.06797 947.76311 0.00000 405.02801 291.85810 DYNA EXTERN> -1848.73850 -3746.10003 0.00000 -2543.25139 0.00000 DYNA PRESS> 0.00000 -888.17609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1013400 2026.80000 -3784.48449 2091.88824 -5876.37273 306.59270 DYNA PROP> 20.78417 -3763.69828 2148.31762 20.78621 1332.26413 DYNA INTERN> 617.06797 947.76311 0.00000 405.02801 291.85810 DYNA EXTERN> -1848.73850 -3746.10003 0.00000 -2543.25139 0.00000 DYNA PRESS> 0.00000 -888.17609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013400 UPDECI: Nonbond update at step 1013420 UPDECI: Nonbond update at step 1013440 UPDECI: Nonbond update at step 1013460 UPDECI: Nonbond update at step 1013480 DYNA> 1013500 2027.00000 -3782.38734 2021.58348 -5803.97082 296.28865 DYNA PROP> 21.30445 -3761.94188 2080.39786 20.44546 3276.47929 DYNA INTERN> 689.75666 965.69641 0.00000 381.54955 298.52213 DYNA EXTERN> -1893.49031 -3701.48267 0.00000 -2544.52259 0.00000 DYNA PRESS> 0.00000 -2184.31953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013500 UPDECI: Nonbond update at step 1013520 UPDECI: Nonbond update at step 1013540 UPDECI: Nonbond update at step 1013560 UPDECI: Nonbond update at step 1013580 DYNA> 1013600 2027.20000 -3781.30507 2011.23316 -5792.53823 294.77168 DYNA PROP> 21.61248 -3762.25208 2071.01755 19.05299 1527.22659 DYNA INTERN> 676.36560 967.67784 0.00000 375.34983 300.24627 DYNA EXTERN> -1860.53724 -3722.89791 0.00000 -2528.74261 0.00000 DYNA PRESS> 0.00000 -1018.15106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1013600 2027.20000 -3781.30507 2011.23316 -5792.53823 294.77168 DYNA PROP> 21.61248 -3755.18688 2071.01755 26.11819 1527.22659 DYNA INTERN> 676.36560 967.67784 0.00000 375.34983 300.24627 DYNA EXTERN> -1860.53724 -3722.89791 0.00000 -2528.74261 0.00000 DYNA PRESS> 0.00000 -1018.15106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013600 UPDECI: Nonbond update at step 1013620 UPDECI: Nonbond update at step 1013640 UPDECI: Nonbond update at step 1013660 UPDECI: Nonbond update at step 1013680 DYNA> 1013700 2027.40000 -3782.71734 2064.37016 -5847.08751 302.55958 DYNA PROP> 21.27738 -3762.99200 2122.73810 19.72534 2073.11631 DYNA INTERN> 644.85909 980.50297 0.00000 374.09531 300.15896 DYNA EXTERN> -1892.37720 -3726.12338 0.00000 -2528.20326 0.00000 DYNA PRESS> 0.00000 -1382.07754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013700 UPDECI: Nonbond update at step 1013720 UPDECI: Nonbond update at step 1013740 UPDECI: Nonbond update at step 1013760 UPDECI: Nonbond update at step 1013780 DYNA> 1013800 2027.60000 -3782.93725 2054.03894 -5836.97619 301.04541 DYNA PROP> 21.16506 -3762.75326 2112.17514 20.18399 2385.37146 DYNA INTERN> 669.83362 940.89933 0.00000 393.54740 295.91990 DYNA EXTERN> -1866.34218 -3721.05228 0.00000 -2549.78197 0.00000 DYNA PRESS> 0.00000 -1590.24764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1013800 2027.60000 -3782.93725 2054.03894 -5836.97619 301.04541 DYNA PROP> 21.16506 -3762.00909 2112.17514 20.92816 2385.37146 DYNA INTERN> 669.83362 940.89933 0.00000 393.54740 295.91990 DYNA EXTERN> -1866.34218 -3721.05228 0.00000 -2549.78197 0.00000 DYNA PRESS> 0.00000 -1590.24764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013800 UPDECI: Nonbond update at step 1013820 UPDECI: Nonbond update at step 1013840 UPDECI: Nonbond update at step 1013860 UPDECI: Nonbond update at step 1013880 DYNA> 1013900 2027.80000 -3781.09209 2005.88075 -5786.97284 293.98722 DYNA PROP> 21.45254 -3762.38911 2065.85888 18.70298 3012.98630 DYNA INTERN> 685.59709 972.09452 0.00000 389.72444 293.68413 DYNA EXTERN> -1855.10912 -3719.73187 0.00000 -2553.23203 0.00000 DYNA PRESS> 0.00000 -2008.65753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1013900 UPDECI: Nonbond update at step 1013920 UPDECI: Nonbond update at step 1013940 UPDECI: Nonbond update at step 1013960 UPDECI: Nonbond update at step 1013980 DYNA> 1014000 2028.00000 -3782.26133 2048.32197 -5830.58329 300.20751 DYNA PROP> 21.41757 -3761.96287 2107.07381 20.29845 2064.65858 DYNA INTERN> 682.93856 961.07098 0.00000 365.74412 304.61108 DYNA EXTERN> -1851.85362 -3738.62935 0.00000 -2554.46506 0.00000 DYNA PRESS> 0.00000 -1376.43905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2028.00000 -3781.90127 2040.57330 -5822.47457 299.07185 AVER PROP> 21.33213 -3762.23325 2099.56755 19.66802 2130.32013 AVER INTERN> 667.07272 948.16712 0.00000 386.69116 302.65766 AVER EXTERN> -1852.61690 -3730.27283 0.00000 -2544.17350 0.00000 AVER PRESS> 0.00000 -1420.21342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2028.00000 1.29934 24.64730 25.47668 3.61237 FLUC PROP> 0.25423 0.36681 23.77334 1.37772 712.92305 FLUC INTERN> 18.42280 21.90336 0.00000 13.87915 11.71688 FLUC EXTERN> 20.74445 14.37043 0.00000 9.12648 0.00000 FLUC PRESS> 0.00000 475.28204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.59810569E-04 -4.59810569E-04 E AT STEP 0 : -3762.0031 -3762.0031 CORR. COEFFICIENT : -0.36186430 -0.36186430 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1014000 2028.00000 -3782.26133 2048.32197 -5830.58329 300.20751 DYNA PROP> 21.41757 -3760.19597 2107.07381 22.06536 2064.65858 DYNA INTERN> 682.93856 961.07098 0.00000 365.74412 304.61108 DYNA EXTERN> -1851.85362 -3738.62935 0.00000 -2554.46506 0.00000 DYNA PRESS> 0.00000 -1376.43905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014000 UPDECI: Nonbond update at step 1014020 UPDECI: Nonbond update at step 1014040 UPDECI: Nonbond update at step 1014060 UPDECI: Nonbond update at step 1014080 DYNA> 1014100 2028.20000 -3780.07928 1999.34215 -5779.42142 293.02890 DYNA PROP> 21.51247 -3761.83530 2059.52449 18.24398 1853.15204 DYNA INTERN> 664.15707 994.38213 0.00000 369.46592 302.35085 DYNA EXTERN> -1841.97128 -3708.59841 0.00000 -2559.20771 0.00000 DYNA PRESS> 0.00000 -1235.43469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014100 UPDECI: Nonbond update at step 1014120 UPDECI: Nonbond update at step 1014140 UPDECI: Nonbond update at step 1014160 UPDECI: Nonbond update at step 1014180 DYNA> 1014200 2028.40000 -3780.82620 2049.94862 -5830.77482 300.44592 DYNA PROP> 21.32493 -3761.97712 2109.36820 18.84908 2069.34511 DYNA INTERN> 687.44453 943.35514 0.00000 354.26530 315.33782 DYNA EXTERN> -1864.31754 -3703.41735 0.00000 -2563.44272 0.00000 DYNA PRESS> 0.00000 -1379.56341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1014200 2028.40000 -3780.82620 2049.94862 -5830.77482 300.44592 DYNA PROP> 21.32493 -3760.81913 2109.36820 20.00707 2069.34511 DYNA INTERN> 687.44453 943.35514 0.00000 354.26530 315.33782 DYNA EXTERN> -1864.31754 -3703.41735 0.00000 -2563.44272 0.00000 DYNA PRESS> 0.00000 -1379.56341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014200 UPDECI: Nonbond update at step 1014220 UPDECI: Nonbond update at step 1014240 UPDECI: Nonbond update at step 1014260 UPDECI: Nonbond update at step 1014280 DYNA> 1014300 2028.60000 -3780.13594 2052.06101 -5832.19695 300.75552 DYNA PROP> 21.26676 -3761.33907 2110.78279 18.79687 3258.50375 DYNA INTERN> 675.33458 932.37292 0.00000 396.89510 295.05197 DYNA EXTERN> -1855.70247 -3722.14875 0.00000 -2554.00030 0.00000 DYNA PRESS> 0.00000 -2172.33583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014300 UPDECI: Nonbond update at step 1014320 UPDECI: Nonbond update at step 1014340 UPDECI: Nonbond update at step 1014360 UPDECI: Nonbond update at step 1014380 DYNA> 1014400 2028.80000 -3781.58216 2082.34481 -5863.92697 305.19399 DYNA PROP> 21.13689 -3761.14377 2139.55516 20.43839 1370.29093 DYNA INTERN> 664.15862 923.15206 0.00000 386.49941 293.27353 DYNA EXTERN> -1836.49314 -3747.22162 0.00000 -2547.29584 0.00000 DYNA PRESS> 0.00000 -913.52729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1014400 2028.80000 -3781.58216 2082.34481 -5863.92697 305.19399 DYNA PROP> 21.13689 -3772.03574 2139.55516 9.54642 1370.29093 DYNA INTERN> 664.15862 923.15206 0.00000 386.49941 293.27353 DYNA EXTERN> -1836.49314 -3747.22162 0.00000 -2547.29584 0.00000 DYNA PRESS> 0.00000 -913.52729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014400 UPDECI: Nonbond update at step 1014420 UPDECI: Nonbond update at step 1014440 UPDECI: Nonbond update at step 1014460 UPDECI: Nonbond update at step 1014480 DYNA> 1014500 2029.00000 -3778.45022 2025.66938 -5804.11960 296.88749 DYNA PROP> 21.61679 -3760.91116 2085.57008 17.53907 1860.48730 DYNA INTERN> 673.42302 940.03806 0.00000 380.95047 301.75912 DYNA EXTERN> -1822.99966 -3724.64497 0.00000 -2552.64564 0.00000 DYNA PRESS> 0.00000 -1240.32486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014500 UPDECI: Nonbond update at step 1014520 UPDECI: Nonbond update at step 1014540 UPDECI: Nonbond update at step 1014560 UPDECI: Nonbond update at step 1014580 DYNA> 1014600 2029.20000 -3781.64105 2063.23825 -5844.87930 302.39369 DYNA PROP> 20.88933 -3760.57334 2119.98221 21.06771 2307.98076 DYNA INTERN> 637.93162 955.87111 0.00000 377.49356 296.44748 DYNA EXTERN> -1823.84268 -3736.35759 0.00000 -2552.42279 0.00000 DYNA PRESS> 0.00000 -1538.65384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1014600 2029.20000 -3781.64105 2063.23825 -5844.87930 302.39369 DYNA PROP> 20.88933 -3759.78169 2119.98221 21.85936 2307.98076 DYNA INTERN> 637.93162 955.87111 0.00000 377.49356 296.44748 DYNA EXTERN> -1823.84268 -3736.35759 0.00000 -2552.42279 0.00000 DYNA PRESS> 0.00000 -1538.65384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014600 UPDECI: Nonbond update at step 1014620 UPDECI: Nonbond update at step 1014640 UPDECI: Nonbond update at step 1014660 UPDECI: Nonbond update at step 1014680 DYNA> 1014700 2029.40000 -3781.08079 2090.71772 -5871.79851 306.42115 DYNA PROP> 20.95346 -3760.09479 2147.08941 20.98600 98.26993 DYNA INTERN> 640.83952 915.13078 0.00000 368.20494 293.49735 DYNA EXTERN> -1829.61228 -3703.42186 0.00000 -2556.43697 0.00000 DYNA PRESS> 0.00000 -65.51329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014700 UPDECI: Nonbond update at step 1014720 UPDECI: Nonbond update at step 1014740 UPDECI: Nonbond update at step 1014760 UPDECI: Nonbond update at step 1014780 DYNA> 1014800 2029.60000 -3780.83859 2063.20801 -5844.04661 302.38925 DYNA PROP> 21.01579 -3759.71505 2120.03012 21.12355 3120.10465 DYNA INTERN> 648.60148 927.07666 0.00000 378.03413 324.09252 DYNA EXTERN> -1855.86407 -3714.05105 0.00000 -2551.93627 0.00000 DYNA PRESS> 0.00000 -2080.06977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1014800 2029.60000 -3780.83859 2063.20801 -5844.04661 302.38925 DYNA PROP> 21.01579 -3759.61219 2120.03012 21.22640 3120.10465 DYNA INTERN> 648.60148 927.07666 0.00000 378.03413 324.09252 DYNA EXTERN> -1855.86407 -3714.05105 0.00000 -2551.93627 0.00000 DYNA PRESS> 0.00000 -2080.06977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014800 UPDECI: Nonbond update at step 1014820 UPDECI: Nonbond update at step 1014840 UPDECI: Nonbond update at step 1014860 UPDECI: Nonbond update at step 1014880 DYNA> 1014900 2029.80000 -3778.08773 1999.94280 -5778.03054 293.11694 DYNA PROP> 21.41649 -3760.27318 2059.96213 17.81455 1737.76745 DYNA INTERN> 666.25064 994.76773 0.00000 386.57773 291.39107 DYNA EXTERN> -1808.05917 -3750.35960 0.00000 -2558.59893 0.00000 DYNA PRESS> 0.00000 -1158.51164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1014900 UPDECI: Nonbond update at step 1014920 UPDECI: Nonbond update at step 1014940 UPDECI: Nonbond update at step 1014960 UPDECI: Nonbond update at step 1014980 DYNA> 1015000 2030.00000 -3779.91824 2009.41164 -5789.32987 294.50471 DYNA PROP> 21.37637 -3760.76994 2068.21572 19.14830 930.62364 DYNA INTERN> 652.25151 956.07761 0.00000 366.49428 322.78281 DYNA EXTERN> -1835.74980 -3690.31028 0.00000 -2560.87600 0.00000 DYNA PRESS> 0.00000 -620.41576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2030.00000 -3780.32142 2040.66680 -5820.98822 299.08555 AVER PROP> 21.23954 -3760.86698 2099.03811 19.45444 2080.21322 AVER INTERN> 663.59269 949.84265 0.00000 380.43116 302.94423 AVER EXTERN> -1841.31275 -3721.18611 0.00000 -2555.30010 0.00000 AVER PRESS> 0.00000 -1386.80881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2030.00000 1.47014 25.67622 26.49351 3.76317 FLUC PROP> 0.24895 0.74207 24.86274 1.35742 754.56515 FLUC INTERN> 17.52139 21.84990 0.00000 11.23034 11.34330 FLUC EXTERN> 18.14974 16.62148 0.00000 6.19756 0.00000 FLUC PRESS> 0.00000 503.04343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16669862E-03 2.16669862E-03 E AT STEP 0 : -3761.9514 -3761.9514 CORR. COEFFICIENT : 0.84287344 0.84287344 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1015000 2030.00000 -3779.91824 2009.41164 -5789.32987 294.50471 DYNA PROP> 21.37637 -3763.43450 2068.21572 16.48374 930.62364 DYNA INTERN> 652.25151 956.07761 0.00000 366.49428 322.78281 DYNA EXTERN> -1835.74980 -3690.31028 0.00000 -2560.87600 0.00000 DYNA PRESS> 0.00000 -620.41576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015000 UPDECI: Nonbond update at step 1015020 UPDECI: Nonbond update at step 1015040 UPDECI: Nonbond update at step 1015060 UPDECI: Nonbond update at step 1015080 DYNA> 1015100 2030.20000 -3779.84895 2068.84919 -5848.69814 303.21604 DYNA PROP> 21.43236 -3760.84911 2127.86127 18.99984 2861.24667 DYNA INTERN> 670.65765 936.35934 0.00000 377.86553 293.53909 DYNA EXTERN> -1864.78840 -3712.07942 0.00000 -2550.25193 0.00000 DYNA PRESS> 0.00000 -1907.49778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015100 UPDECI: Nonbond update at step 1015120 UPDECI: Nonbond update at step 1015140 UPDECI: Nonbond update at step 1015160 UPDECI: Nonbond update at step 1015180 DYNA> 1015200 2030.40000 -3780.85669 2049.80272 -5830.65942 300.42454 DYNA PROP> 21.25721 -3760.71895 2107.92047 20.13774 3030.42930 DYNA INTERN> 669.38499 925.37846 0.00000 375.32924 301.81319 DYNA EXTERN> -1837.21590 -3725.18736 0.00000 -2540.16204 0.00000 DYNA PRESS> 0.00000 -2020.28620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1015200 2030.40000 -3780.85669 2049.80272 -5830.65942 300.42454 DYNA PROP> 21.25721 -3761.82465 2107.92047 19.03204 3030.42930 DYNA INTERN> 669.38499 925.37846 0.00000 375.32924 301.81319 DYNA EXTERN> -1837.21590 -3725.18736 0.00000 -2540.16204 0.00000 DYNA PRESS> 0.00000 -2020.28620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015200 UPDECI: Nonbond update at step 1015220 UPDECI: Nonbond update at step 1015240 UPDECI: Nonbond update at step 1015260 UPDECI: Nonbond update at step 1015280 DYNA> 1015300 2030.60000 -3779.00001 2021.23098 -5800.23099 296.23699 DYNA PROP> 21.58179 -3760.31150 2080.53611 18.68850 1851.42756 DYNA INTERN> 662.92770 942.89408 0.00000 383.25493 308.24845 DYNA EXTERN> -1828.45142 -3733.78969 0.00000 -2535.31504 0.00000 DYNA PRESS> 0.00000 -1234.28504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015300 UPDECI: Nonbond update at step 1015320 UPDECI: Nonbond update at step 1015340 UPDECI: Nonbond update at step 1015360 UPDECI: Nonbond update at step 1015380 DYNA> 1015400 2030.80000 -3781.05666 2057.76150 -5838.81816 301.59100 DYNA PROP> 21.21350 -3761.12434 2115.74291 19.93233 1740.37986 DYNA INTERN> 640.92423 942.64589 0.00000 374.66511 311.43616 DYNA EXTERN> -1853.01151 -3694.68283 0.00000 -2560.79522 0.00000 DYNA PRESS> 0.00000 -1160.25324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1015400 2030.80000 -3781.05666 2057.76150 -5838.81816 301.59100 DYNA PROP> 21.21350 -3763.43763 2115.74291 17.61903 1740.37986 DYNA INTERN> 640.92423 942.64589 0.00000 374.66511 311.43616 DYNA EXTERN> -1853.01151 -3694.68283 0.00000 -2560.79522 0.00000 DYNA PRESS> 0.00000 -1160.25324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015400 UPDECI: Nonbond update at step 1015420 UPDECI: Nonbond update at step 1015440 UPDECI: Nonbond update at step 1015460 UPDECI: Nonbond update at step 1015480 DYNA> 1015500 2031.00000 -3779.46577 2066.81237 -5846.27813 302.91752 DYNA PROP> 21.48871 -3760.25361 2126.03506 19.21216 2132.75482 DYNA INTERN> 684.88717 928.38762 0.00000 366.18945 298.96061 DYNA EXTERN> -1868.72952 -3711.96470 0.00000 -2544.00875 0.00000 DYNA PRESS> 0.00000 -1421.83655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015500 UPDECI: Nonbond update at step 1015520 UPDECI: Nonbond update at step 1015540 UPDECI: Nonbond update at step 1015560 UPDECI: Nonbond update at step 1015580 DYNA> 1015600 2031.20000 -3780.16127 2063.52761 -5843.68888 302.43609 DYNA PROP> 21.25515 -3760.03124 2121.56151 20.13003 1540.40585 DYNA INTERN> 670.21180 931.46453 0.00000 386.81788 296.83558 DYNA EXTERN> -1867.47700 -3717.63756 0.00000 -2543.90412 0.00000 DYNA PRESS> 0.00000 -1026.93724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1015600 2031.20000 -3780.16127 2063.52761 -5843.68888 302.43609 DYNA PROP> 21.25515 -3769.19791 2121.56151 10.96337 1540.40585 DYNA INTERN> 670.21180 931.46453 0.00000 386.81788 296.83558 DYNA EXTERN> -1867.47700 -3717.63756 0.00000 -2543.90412 0.00000 DYNA PRESS> 0.00000 -1026.93724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015600 UPDECI: Nonbond update at step 1015620 UPDECI: Nonbond update at step 1015640 UPDECI: Nonbond update at step 1015660 UPDECI: Nonbond update at step 1015680 DYNA> 1015700 2031.40000 -3779.47612 2041.09272 -5820.56885 299.14798 DYNA PROP> 20.87225 -3758.57496 2098.36931 20.90116 2076.73847 DYNA INTERN> 637.77303 978.00121 0.00000 374.36260 312.39059 DYNA EXTERN> -1867.88349 -3737.21660 0.00000 -2517.99619 0.00000 DYNA PRESS> 0.00000 -1384.49232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015700 UPDECI: Nonbond update at step 1015720 UPDECI: Nonbond update at step 1015740 UPDECI: Nonbond update at step 1015760 UPDECI: Nonbond update at step 1015780 DYNA> 1015800 2031.60000 -3778.69179 2060.85210 -5839.54389 302.04396 DYNA PROP> 21.10069 -3758.14725 2118.17738 20.54453 2950.56216 DYNA INTERN> 667.19953 928.11205 0.00000 412.56922 306.66031 DYNA EXTERN> -1910.33605 -3721.13541 0.00000 -2522.61355 0.00000 DYNA PRESS> 0.00000 -1967.04144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1015800 2031.60000 -3778.69179 2060.85210 -5839.54389 302.04396 DYNA PROP> 21.10069 -3763.30017 2118.17738 15.39162 2950.56216 DYNA INTERN> 667.19953 928.11205 0.00000 412.56922 306.66031 DYNA EXTERN> -1910.33605 -3721.13541 0.00000 -2522.61355 0.00000 DYNA PRESS> 0.00000 -1967.04144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015800 UPDECI: Nonbond update at step 1015820 UPDECI: Nonbond update at step 1015840 UPDECI: Nonbond update at step 1015860 UPDECI: Nonbond update at step 1015880 DYNA> 1015900 2031.80000 -3778.68857 2046.69913 -5825.38770 299.96967 DYNA PROP> 21.15591 -3758.39372 2104.76049 20.29485 2129.94739 DYNA INTERN> 671.55406 953.53015 0.00000 368.54181 304.93936 DYNA EXTERN> -1845.55822 -3770.64310 0.00000 -2507.75177 0.00000 DYNA PRESS> 0.00000 -1419.96493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1015900 UPDECI: Nonbond update at step 1015920 UPDECI: Nonbond update at step 1015940 UPDECI: Nonbond update at step 1015960 UPDECI: Nonbond update at step 1015980 DYNA> 1016000 2032.00000 -3779.03581 2057.35890 -5836.39472 301.53199 DYNA PROP> 21.24589 -3758.90265 2115.43697 20.13316 3536.60898 DYNA INTERN> 689.22959 920.30334 0.00000 374.53764 328.93265 DYNA EXTERN> -1888.33654 -3744.49602 0.00000 -2516.56537 0.00000 DYNA PRESS> 0.00000 -2357.73932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2032.00000 -3779.34955 2048.07974 -5827.42929 300.17201 AVER PROP> 21.27862 -3759.81523 2106.68323 19.53432 2114.03742 AVER INTERN> 668.66039 943.08774 0.00000 377.33374 308.10931 AVER EXTERN> -1862.94532 -3724.83250 0.00000 -2536.84265 0.00000 AVER PRESS> 0.00000 -1409.35828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2032.00000 1.53187 26.25149 26.83862 3.84749 FLUC PROP> 0.23375 1.01698 25.65169 1.23992 878.11057 FLUC INTERN> 17.53122 19.66384 0.00000 13.31082 11.63377 FLUC EXTERN> 23.40434 24.20217 0.00000 17.36243 0.00000 FLUC PRESS> 0.00000 585.40705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.08680174E-03 3.08680174E-03 E AT STEP 0 : -3761.3602 -3761.3602 CORR. COEFFICIENT : 0.87620717 0.87620717 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1016000 2032.00000 -3779.03581 2057.35890 -5836.39472 301.53199 DYNA PROP> 21.24589 -3763.16255 2115.43697 15.87326 3536.60898 DYNA INTERN> 689.22959 920.30334 0.00000 374.53764 328.93265 DYNA EXTERN> -1888.33654 -3744.49602 0.00000 -2516.56537 0.00000 DYNA PRESS> 0.00000 -2357.73932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016000 UPDECI: Nonbond update at step 1016020 UPDECI: Nonbond update at step 1016040 UPDECI: Nonbond update at step 1016060 UPDECI: Nonbond update at step 1016080 DYNA> 1016100 2032.20000 -3780.93437 2116.99136 -5897.92572 310.27188 DYNA PROP> 21.23267 -3759.64097 2174.93954 21.29340 2682.06417 DYNA INTERN> 671.72029 919.93957 0.00000 387.33162 277.81088 DYNA EXTERN> -1866.66418 -3754.59395 0.00000 -2533.46994 0.00000 DYNA PRESS> 0.00000 -1788.04278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016100 UPDECI: Nonbond update at step 1016120 UPDECI: Nonbond update at step 1016140 UPDECI: Nonbond update at step 1016160 UPDECI: Nonbond update at step 1016180 DYNA> 1016200 2032.40000 -3779.67571 2052.54496 -5832.22067 300.82645 DYNA PROP> 21.24003 -3759.57229 2110.56205 20.10342 2277.89315 DYNA INTERN> 668.52675 941.45838 0.00000 383.39946 297.23403 DYNA EXTERN> -1860.11230 -3715.39899 0.00000 -2547.32800 0.00000 DYNA PRESS> 0.00000 -1518.59544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1016200 2032.40000 -3779.67571 2052.54496 -5832.22067 300.82645 DYNA PROP> 21.24003 -3758.04649 2110.56205 21.62922 2277.89315 DYNA INTERN> 668.52675 941.45838 0.00000 383.39946 297.23403 DYNA EXTERN> -1860.11230 -3715.39899 0.00000 -2547.32800 0.00000 DYNA PRESS> 0.00000 -1518.59544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016200 UPDECI: Nonbond update at step 1016220 UPDECI: Nonbond update at step 1016240 UPDECI: Nonbond update at step 1016260 UPDECI: Nonbond update at step 1016280 DYNA> 1016300 2032.60000 -3778.83175 2058.06633 -5836.89808 301.63568 DYNA PROP> 21.10525 -3759.20495 2116.47517 19.62680 1393.41968 DYNA INTERN> 655.65283 924.51380 0.00000 379.62896 314.67905 DYNA EXTERN> -1824.35870 -3762.02188 0.00000 -2524.99215 0.00000 DYNA PRESS> 0.00000 -928.94645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016300 UPDECI: Nonbond update at step 1016320 UPDECI: Nonbond update at step 1016340 UPDECI: Nonbond update at step 1016360 UPDECI: Nonbond update at step 1016380 DYNA> 1016400 2032.80000 -3779.26551 2029.82104 -5809.08655 297.49597 DYNA PROP> 20.92872 -3759.12960 2087.53391 20.13591 2692.10463 DYNA INTERN> 648.70269 973.45522 0.00000 387.47199 306.40223 DYNA EXTERN> -1854.17897 -3728.25527 0.00000 -2542.68445 0.00000 DYNA PRESS> 0.00000 -1794.73642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1016400 2032.80000 -3779.26551 2029.82104 -5809.08655 297.49597 DYNA PROP> 20.92872 -3758.21680 2087.53391 21.04871 2692.10463 DYNA INTERN> 648.70269 973.45522 0.00000 387.47199 306.40223 DYNA EXTERN> -1854.17897 -3728.25527 0.00000 -2542.68445 0.00000 DYNA PRESS> 0.00000 -1794.73642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016400 UPDECI: Nonbond update at step 1016420 UPDECI: Nonbond update at step 1016440 UPDECI: Nonbond update at step 1016460 UPDECI: Nonbond update at step 1016480 DYNA> 1016500 2033.00000 -3778.96598 2060.53300 -5839.49898 301.99720 DYNA PROP> 21.29553 -3759.25463 2119.34424 19.71135 2127.18676 DYNA INTERN> 663.70291 929.87774 0.00000 370.79077 310.58093 DYNA EXTERN> -1854.46637 -3708.59688 0.00000 -2551.38807 0.00000 DYNA PRESS> 0.00000 -1418.12451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016500 UPDECI: Nonbond update at step 1016520 UPDECI: Nonbond update at step 1016540 UPDECI: Nonbond update at step 1016560 UPDECI: Nonbond update at step 1016580 DYNA> 1016600 2033.20000 -3780.51586 2071.42687 -5851.94273 303.59383 DYNA PROP> 20.68875 -3758.26836 2127.22307 22.24750 2247.01995 DYNA INTERN> 663.75928 937.44930 0.00000 383.24545 285.84367 DYNA EXTERN> -1863.86760 -3716.85464 0.00000 -2541.51817 0.00000 DYNA PRESS> 0.00000 -1498.01330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1016600 2033.20000 -3780.51586 2071.42687 -5851.94273 303.59383 DYNA PROP> 20.68875 -3759.69664 2127.22307 20.81922 2247.01995 DYNA INTERN> 663.75928 937.44930 0.00000 383.24545 285.84367 DYNA EXTERN> -1863.86760 -3716.85464 0.00000 -2541.51817 0.00000 DYNA PRESS> 0.00000 -1498.01330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016600 UPDECI: Nonbond update at step 1016620 UPDECI: Nonbond update at step 1016640 UPDECI: Nonbond update at step 1016660 UPDECI: Nonbond update at step 1016680 DYNA> 1016700 2033.40000 -3776.69054 2001.93775 -5778.62829 293.40932 DYNA PROP> 21.28171 -3758.31275 2061.03843 18.37778 2303.81166 DYNA INTERN> 685.15977 952.89049 0.00000 390.78909 290.02900 DYNA EXTERN> -1843.64203 -3721.21408 0.00000 -2532.64053 0.00000 DYNA PRESS> 0.00000 -1535.87444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016700 UPDECI: Nonbond update at step 1016720 UPDECI: Nonbond update at step 1016740 UPDECI: Nonbond update at step 1016760 UPDECI: Nonbond update at step 1016780 DYNA> 1016800 2033.60000 -3777.31724 2041.37180 -5818.68905 299.18888 DYNA PROP> 21.00486 -3757.33631 2098.35071 19.98094 2365.39660 DYNA INTERN> 661.32440 953.27389 0.00000 373.17701 310.73829 DYNA EXTERN> -1844.18142 -3738.05957 0.00000 -2534.96164 0.00000 DYNA PRESS> 0.00000 -1576.93107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1016800 2033.60000 -3777.31724 2041.37180 -5818.68905 299.18888 DYNA PROP> 21.00486 -3766.70372 2098.35071 10.61353 2365.39660 DYNA INTERN> 661.32440 953.27389 0.00000 373.17701 310.73829 DYNA EXTERN> -1844.18142 -3738.05957 0.00000 -2534.96164 0.00000 DYNA PRESS> 0.00000 -1576.93107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016800 UPDECI: Nonbond update at step 1016820 UPDECI: Nonbond update at step 1016840 UPDECI: Nonbond update at step 1016860 UPDECI: Nonbond update at step 1016880 DYNA> 1016900 2033.80000 -3778.18286 2081.14628 -5859.32914 305.01833 DYNA PROP> 20.74220 -3758.21295 2137.47381 19.96991 1089.41804 DYNA INTERN> 653.58665 925.80130 0.00000 357.49970 282.80317 DYNA EXTERN> -1831.11241 -3700.01790 0.00000 -2547.88965 0.00000 DYNA PRESS> 0.00000 -726.27869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1016900 UPDECI: Nonbond update at step 1016920 UPDECI: Nonbond update at step 1016940 UPDECI: Nonbond update at step 1016960 UPDECI: Nonbond update at step 1016980 DYNA> 1017000 2034.00000 -3776.45078 2001.78523 -5778.23601 293.38697 DYNA PROP> 20.89796 -3758.22376 2059.35588 18.22702 1932.99029 DYNA INTERN> 694.44090 953.26333 0.00000 394.50154 304.23528 DYNA EXTERN> -1858.26526 -3729.47775 0.00000 -2536.93405 0.00000 DYNA PRESS> 0.00000 -1288.66019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2034.00000 -3778.15014 2042.48730 -5820.63743 299.35237 AVER PROP> 21.17223 -3758.72126 2100.77916 19.42888 2119.67869 AVER INTERN> 666.49051 945.32019 0.00000 383.83839 304.66584 AVER EXTERN> -1851.43102 -3730.68041 0.00000 -2538.84094 0.00000 AVER PRESS> 0.00000 -1413.11913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2034.00000 1.41051 23.97918 24.76523 3.51445 FLUC PROP> 0.26160 0.74449 23.40636 1.23591 781.26648 FLUC INTERN> 18.53998 23.06846 0.00000 13.77382 12.72118 FLUC EXTERN> 20.26052 22.37504 0.00000 10.37903 0.00000 FLUC PRESS> 0.00000 520.84432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88935724E-03 1.88935724E-03 E AT STEP 0 : -3759.6669 -3759.6669 CORR. COEFFICIENT : 0.73259831 0.73259831 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1017000 2034.00000 -3776.45078 2001.78523 -5778.23601 293.38697 DYNA PROP> 20.89796 -3763.89791 2059.35588 12.55287 1932.99029 DYNA INTERN> 694.44090 953.26333 0.00000 394.50154 304.23528 DYNA EXTERN> -1858.26526 -3729.47775 0.00000 -2536.93405 0.00000 DYNA PRESS> 0.00000 -1288.66019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017000 UPDECI: Nonbond update at step 1017020 UPDECI: Nonbond update at step 1017040 UPDECI: Nonbond update at step 1017060 UPDECI: Nonbond update at step 1017080 DYNA> 1017100 2034.20000 -3777.11456 2077.71786 -5854.83242 304.51585 DYNA PROP> 20.96544 -3757.31301 2134.62423 19.80155 3461.68965 DYNA INTERN> 657.13875 930.32117 0.00000 384.54428 307.90223 DYNA EXTERN> -1860.64735 -3731.56781 0.00000 -2542.52369 0.00000 DYNA PRESS> 0.00000 -2307.79310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017100 UPDECI: Nonbond update at step 1017120 UPDECI: Nonbond update at step 1017140 UPDECI: Nonbond update at step 1017160 UPDECI: Nonbond update at step 1017180 DYNA> 1017200 2034.40000 -3776.89093 2058.27723 -5835.16816 301.66658 DYNA PROP> 20.96987 -3757.25226 2115.13258 19.63867 2984.08069 DYNA INTERN> 686.98049 913.46049 0.00000 357.35763 309.74952 DYNA EXTERN> -1821.04887 -3736.32510 0.00000 -2545.34233 0.00000 DYNA PRESS> 0.00000 -1989.38712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1017200 2034.40000 -3776.89093 2058.27723 -5835.16816 301.66658 DYNA PROP> 20.96987 -3758.83377 2115.13258 18.05716 2984.08069 DYNA INTERN> 686.98049 913.46049 0.00000 357.35763 309.74952 DYNA EXTERN> -1821.04887 -3736.32510 0.00000 -2545.34233 0.00000 DYNA PRESS> 0.00000 -1989.38712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017200 UPDECI: Nonbond update at step 1017220 UPDECI: Nonbond update at step 1017240 UPDECI: Nonbond update at step 1017260 UPDECI: Nonbond update at step 1017280 DYNA> 1017300 2034.60000 -3776.77985 2055.33137 -5832.11122 301.23483 DYNA PROP> 21.10406 -3757.65323 2112.86881 19.12662 3328.14155 DYNA INTERN> 690.11262 938.26354 0.00000 388.40987 281.50046 DYNA EXTERN> -1847.07683 -3741.67248 0.00000 -2541.64841 0.00000 DYNA PRESS> 0.00000 -2218.76104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017300 UPDECI: Nonbond update at step 1017320 UPDECI: Nonbond update at step 1017340 UPDECI: Nonbond update at step 1017360 UPDECI: Nonbond update at step 1017380 DYNA> 1017400 2034.80000 -3776.76716 2047.48527 -5824.25243 300.08489 DYNA PROP> 21.14041 -3758.05627 2105.92459 18.71089 1390.07627 DYNA INTERN> 688.42436 930.27771 0.00000 367.45673 299.22606 DYNA EXTERN> -1851.86756 -3721.36561 0.00000 -2536.40412 0.00000 DYNA PRESS> 0.00000 -926.71752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1017400 2034.80000 -3776.76716 2047.48527 -5824.25243 300.08489 DYNA PROP> 21.14041 -3754.22309 2105.92459 22.54407 1390.07627 DYNA INTERN> 688.42436 930.27771 0.00000 367.45673 299.22606 DYNA EXTERN> -1851.86756 -3721.36561 0.00000 -2536.40412 0.00000 DYNA PRESS> 0.00000 -926.71752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017400 UPDECI: Nonbond update at step 1017420 UPDECI: Nonbond update at step 1017440 UPDECI: Nonbond update at step 1017460 UPDECI: Nonbond update at step 1017480 DYNA> 1017500 2035.00000 -3775.14546 1989.73470 -5764.88015 291.62081 DYNA PROP> 21.53187 -3757.72347 2049.24429 17.42199 2572.73069 DYNA INTERN> 701.80276 946.77046 0.00000 376.88271 305.64995 DYNA EXTERN> -1829.92394 -3720.54161 0.00000 -2545.52047 0.00000 DYNA PRESS> 0.00000 -1715.15379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017500 UPDECI: Nonbond update at step 1017520 UPDECI: Nonbond update at step 1017540 UPDECI: Nonbond update at step 1017560 UPDECI: Nonbond update at step 1017580 DYNA> 1017600 2035.20000 -3777.15168 2056.63734 -5833.78902 301.42624 DYNA PROP> 21.18106 -3758.53285 2115.03200 18.61883 2046.30055 DYNA INTERN> 660.17689 918.00306 0.00000 379.22610 307.52634 DYNA EXTERN> -1814.15376 -3730.98486 0.00000 -2553.58280 0.00000 DYNA PRESS> 0.00000 -1364.20036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1017600 2035.20000 -3777.15168 2056.63734 -5833.78902 301.42624 DYNA PROP> 21.18106 -3756.47280 2115.03200 20.67889 2046.30055 DYNA INTERN> 660.17689 918.00306 0.00000 379.22610 307.52634 DYNA EXTERN> -1814.15376 -3730.98486 0.00000 -2553.58280 0.00000 DYNA PRESS> 0.00000 -1364.20036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017600 UPDECI: Nonbond update at step 1017620 UPDECI: Nonbond update at step 1017640 UPDECI: Nonbond update at step 1017660 UPDECI: Nonbond update at step 1017680 DYNA> 1017700 2035.40000 -3777.75245 2025.33490 -5803.08735 296.83847 DYNA PROP> 21.05174 -3758.66910 2083.43690 19.08334 2795.80700 DYNA INTERN> 662.58572 955.06054 0.00000 376.04268 320.63946 DYNA EXTERN> -1830.13339 -3727.88904 0.00000 -2559.39331 0.00000 DYNA PRESS> 0.00000 -1863.87133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017700 UPDECI: Nonbond update at step 1017720 UPDECI: Nonbond update at step 1017740 UPDECI: Nonbond update at step 1017760 UPDECI: Nonbond update at step 1017780 DYNA> 1017800 2035.60000 -3776.05461 1979.40360 -5755.45821 290.10666 DYNA PROP> 21.30553 -3758.20250 2038.79587 17.85211 3268.13519 DYNA INTERN> 677.29754 972.46893 0.00000 376.75933 319.71716 DYNA EXTERN> -1827.78306 -3712.73304 0.00000 -2561.18508 0.00000 DYNA PRESS> 0.00000 -2178.75680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1017800 2035.60000 -3776.05461 1979.40360 -5755.45821 290.10666 DYNA PROP> 21.30553 -3740.93846 2038.79587 35.11615 3268.13519 DYNA INTERN> 677.29754 972.46893 0.00000 376.75933 319.71716 DYNA EXTERN> -1827.78306 -3712.73304 0.00000 -2561.18508 0.00000 DYNA PRESS> 0.00000 -2178.75680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017800 UPDECI: Nonbond update at step 1017820 UPDECI: Nonbond update at step 1017840 UPDECI: Nonbond update at step 1017860 UPDECI: Nonbond update at step 1017880 DYNA> 1017900 2035.80000 -3778.39832 2054.14391 -5832.54223 301.06079 DYNA PROP> 21.22507 -3758.25029 2112.04424 20.14803 2817.52989 DYNA INTERN> 700.37901 919.38355 0.00000 373.87050 293.37965 DYNA EXTERN> -1830.10560 -3734.80900 0.00000 -2554.64035 0.00000 DYNA PRESS> 0.00000 -1878.35326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1017900 UPDECI: Nonbond update at step 1017920 UPDECI: Nonbond update at step 1017940 UPDECI: Nonbond update at step 1017960 UPDECI: Nonbond update at step 1017980 DYNA> 1018000 2036.00000 -3777.85235 2073.59224 -5851.44459 303.91119 DYNA PROP> 20.90727 -3756.95161 2130.91531 20.90074 1460.91578 DYNA INTERN> 650.04404 899.76724 0.00000 373.01640 293.40195 DYNA EXTERN> -1822.85233 -3700.82107 0.00000 -2544.00082 0.00000 DYNA PRESS> 0.00000 -973.94386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2036.00000 -3777.14353 2043.56855 -5820.71208 299.51084 AVER PROP> 21.07543 -3757.89129 2101.31634 19.25225 2126.59462 AVER INTERN> 664.59798 942.47879 0.00000 379.99220 301.45310 AVER EXTERN> -1836.22937 -3726.27819 0.00000 -2546.72660 0.00000 AVER PRESS> 0.00000 -1417.72974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2036.00000 1.16872 23.63519 24.22766 3.46404 FLUC PROP> 0.22161 0.52335 23.00282 1.10994 753.15150 FLUC INTERN> 18.35471 21.09372 0.00000 10.13422 12.13427 FLUC EXTERN> 18.81974 21.17897 0.00000 10.05265 0.00000 FLUC PRESS> 0.00000 502.10100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.91100781E-04 -8.91100781E-04 E AT STEP 0 : -3757.4453 -3757.4453 CORR. COEFFICIENT : -0.49152038 -0.49152038 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1018000 2036.00000 -3777.85235 2073.59224 -5851.44459 303.91119 DYNA PROP> 20.90727 -3758.08091 2130.91531 19.77144 1460.91578 DYNA INTERN> 650.04404 899.76724 0.00000 373.01640 293.40195 DYNA EXTERN> -1822.85233 -3700.82107 0.00000 -2544.00082 0.00000 DYNA PRESS> 0.00000 -973.94386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018000 UPDECI: Nonbond update at step 1018020 UPDECI: Nonbond update at step 1018040 UPDECI: Nonbond update at step 1018060 UPDECI: Nonbond update at step 1018080 DYNA> 1018100 2036.20000 -3776.02271 2034.03660 -5810.05930 298.11381 DYNA PROP> 21.45811 -3757.15424 2093.60062 18.86846 2077.96212 DYNA INTERN> 671.49498 926.37673 0.00000 366.06355 313.16307 DYNA EXTERN> -1824.49943 -3725.11328 0.00000 -2537.54492 0.00000 DYNA PRESS> 0.00000 -1385.30808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018100 UPDECI: Nonbond update at step 1018120 UPDECI: Nonbond update at step 1018140 UPDECI: Nonbond update at step 1018160 UPDECI: Nonbond update at step 1018180 DYNA> 1018200 2036.40000 -3777.07213 2061.13335 -5838.20547 302.08518 DYNA PROP> 21.08670 -3757.26261 2119.25029 19.80951 1925.78300 DYNA INTERN> 651.57239 943.22791 0.00000 369.78196 292.11339 DYNA EXTERN> -1821.05553 -3744.07887 0.00000 -2529.76673 0.00000 DYNA PRESS> 0.00000 -1283.85533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1018200 2036.40000 -3777.07213 2061.13335 -5838.20547 302.08518 DYNA PROP> 21.08670 -3764.55942 2119.25029 12.51271 1925.78300 DYNA INTERN> 651.57239 943.22791 0.00000 369.78196 292.11339 DYNA EXTERN> -1821.05553 -3744.07887 0.00000 -2529.76673 0.00000 DYNA PRESS> 0.00000 -1283.85533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018200 UPDECI: Nonbond update at step 1018220 UPDECI: Nonbond update at step 1018240 UPDECI: Nonbond update at step 1018260 UPDECI: Nonbond update at step 1018280 DYNA> 1018300 2036.60000 -3775.56499 2043.99856 -5819.56355 299.57386 DYNA PROP> 21.16936 -3756.94870 2103.19930 18.61629 1764.43384 DYNA INTERN> 655.74785 954.27559 0.00000 369.03070 305.37991 DYNA EXTERN> -1847.41447 -3717.20148 0.00000 -2539.38164 0.00000 DYNA PRESS> 0.00000 -1176.28923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018300 UPDECI: Nonbond update at step 1018320 UPDECI: Nonbond update at step 1018340 UPDECI: Nonbond update at step 1018360 UPDECI: Nonbond update at step 1018380 DYNA> 1018400 2036.80000 -3775.69973 2040.95375 -5816.65348 299.12761 DYNA PROP> 21.34394 -3756.77534 2100.06067 18.92438 1678.00229 DYNA INTERN> 704.08855 909.75194 0.00000 358.58767 286.06434 DYNA EXTERN> -1819.51614 -3722.79032 0.00000 -2532.83950 0.00000 DYNA PRESS> 0.00000 -1118.66820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1018400 2036.80000 -3775.69973 2040.95375 -5816.65348 299.12761 DYNA PROP> 21.34394 -3755.87366 2100.06067 19.82607 1678.00229 DYNA INTERN> 704.08855 909.75194 0.00000 358.58767 286.06434 DYNA EXTERN> -1819.51614 -3722.79032 0.00000 -2532.83950 0.00000 DYNA PRESS> 0.00000 -1118.66820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018400 UPDECI: Nonbond update at step 1018420 UPDECI: Nonbond update at step 1018440 UPDECI: Nonbond update at step 1018460 UPDECI: Nonbond update at step 1018480 DYNA> 1018500 2037.00000 -3777.48722 2069.24412 -5846.73133 303.27392 DYNA PROP> 21.12358 -3757.40688 2127.15739 20.08033 2647.17309 DYNA INTERN> 667.69864 903.46140 0.00000 372.36713 319.94443 DYNA EXTERN> -1837.48576 -3720.16798 0.00000 -2552.54920 0.00000 DYNA PRESS> 0.00000 -1764.78206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018500 UPDECI: Nonbond update at step 1018520 UPDECI: Nonbond update at step 1018540 UPDECI: Nonbond update at step 1018560 UPDECI: Nonbond update at step 1018580 DYNA> 1018600 2037.20000 -3777.60889 2060.36370 -5837.97259 301.97238 DYNA PROP> 20.82589 -3756.32806 2117.38414 21.28083 2341.88595 DYNA INTERN> 647.98823 953.43417 0.00000 385.92767 290.60703 DYNA EXTERN> -1844.95385 -3713.75063 0.00000 -2557.22521 0.00000 DYNA PRESS> 0.00000 -1561.25730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1018600 2037.20000 -3777.60889 2060.36370 -5837.97259 301.97238 DYNA PROP> 20.82589 -3761.88865 2117.38414 15.72024 2341.88595 DYNA INTERN> 647.98823 953.43417 0.00000 385.92767 290.60703 DYNA EXTERN> -1844.95385 -3713.75063 0.00000 -2557.22521 0.00000 DYNA PRESS> 0.00000 -1561.25730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018600 UPDECI: Nonbond update at step 1018620 UPDECI: Nonbond update at step 1018640 UPDECI: Nonbond update at step 1018660 UPDECI: Nonbond update at step 1018680 DYNA> 1018700 2037.40000 -3775.24839 2009.20155 -5784.44995 294.47392 DYNA PROP> 21.15401 -3756.75374 2068.36548 18.49465 2735.58229 DYNA INTERN> 664.68820 924.93771 0.00000 388.97385 309.77448 DYNA EXTERN> -1807.37431 -3705.32608 0.00000 -2560.12380 0.00000 DYNA PRESS> 0.00000 -1823.72153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018700 UPDECI: Nonbond update at step 1018720 UPDECI: Nonbond update at step 1018740 UPDECI: Nonbond update at step 1018760 UPDECI: Nonbond update at step 1018780 DYNA> 1018800 2037.60000 -3777.47014 2056.15699 -5833.62713 301.35584 DYNA PROP> 20.73565 -3756.84648 2112.75039 20.62366 1615.65257 DYNA INTERN> 648.37914 931.82118 0.00000 412.64758 284.55455 DYNA EXTERN> -1822.58658 -3730.00724 0.00000 -2558.43576 0.00000 DYNA PRESS> 0.00000 -1077.10172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1018800 2037.60000 -3777.47014 2056.15699 -5833.62713 301.35584 DYNA PROP> 20.73565 -3760.18601 2112.75039 17.28413 1615.65257 DYNA INTERN> 648.37914 931.82118 0.00000 412.64758 284.55455 DYNA EXTERN> -1822.58658 -3730.00724 0.00000 -2558.43576 0.00000 DYNA PRESS> 0.00000 -1077.10172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018800 UPDECI: Nonbond update at step 1018820 UPDECI: Nonbond update at step 1018840 UPDECI: Nonbond update at step 1018860 UPDECI: Nonbond update at step 1018880 DYNA> 1018900 2037.80000 -3776.65641 2011.20392 -5787.86033 294.76740 DYNA PROP> 21.38430 -3757.18639 2069.07219 19.47002 2106.57153 DYNA INTERN> 689.49009 915.44632 0.00000 397.44517 306.92988 DYNA EXTERN> -1825.80695 -3719.49851 0.00000 -2551.86633 0.00000 DYNA PRESS> 0.00000 -1404.38102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1018900 UPDECI: Nonbond update at step 1018920 UPDECI: Nonbond update at step 1018940 UPDECI: Nonbond update at step 1018960 UPDECI: Nonbond update at step 1018980 DYNA> 1019000 2038.00000 -3775.83303 2016.23026 -5792.06330 295.50407 DYNA PROP> 21.25276 -3756.62087 2074.04953 19.21216 1315.71894 DYNA INTERN> 664.68000 934.98108 0.00000 388.57324 293.94601 DYNA EXTERN> -1835.13916 -3689.19287 0.00000 -2549.91160 0.00000 DYNA PRESS> 0.00000 -877.14596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2038.00000 -3776.34529 2040.89165 -5817.23694 299.11851 AVER PROP> 21.19626 -3756.86993 2099.31967 19.47535 2101.66875 AVER INTERN> 668.23816 936.22686 0.00000 376.16353 300.77979 AVER EXTERN> -1836.24742 -3714.29998 0.00000 -2548.09787 0.00000 AVER PRESS> 0.00000 -1401.11250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2038.00000 1.05946 23.11788 23.82944 3.38822 FLUC PROP> 0.21268 0.35277 22.54883 1.08261 722.48608 FLUC INTERN> 18.44787 19.24428 0.00000 17.97884 12.78595 FLUC EXTERN> 17.10323 16.49109 0.00000 10.40282 0.00000 FLUC PRESS> 0.00000 481.65739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.69187931E-04 4.69187931E-04 E AT STEP 0 : -3757.1048 -3757.1048 CORR. COEFFICIENT : 0.38394624 0.38394624 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1019000 2038.00000 -3775.83303 2016.23026 -5792.06330 295.50407 DYNA PROP> 21.25276 -3755.33809 2074.04953 20.49494 1315.71894 DYNA INTERN> 664.68000 934.98108 0.00000 388.57324 293.94601 DYNA EXTERN> -1835.13916 -3689.19287 0.00000 -2549.91160 0.00000 DYNA PRESS> 0.00000 -877.14596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019000 UPDECI: Nonbond update at step 1019020 UPDECI: Nonbond update at step 1019040 UPDECI: Nonbond update at step 1019060 UPDECI: Nonbond update at step 1019080 DYNA> 1019100 2038.20000 -3776.12408 2045.91559 -5822.03967 299.85483 DYNA PROP> 21.03347 -3756.25301 2102.81999 19.87106 798.39347 DYNA INTERN> 648.41886 923.22116 0.00000 394.38756 308.62037 DYNA EXTERN> -1838.41359 -3717.38505 0.00000 -2540.88898 0.00000 DYNA PRESS> 0.00000 -532.26231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019100 UPDECI: Nonbond update at step 1019120 UPDECI: Nonbond update at step 1019140 UPDECI: Nonbond update at step 1019160 UPDECI: Nonbond update at step 1019180 DYNA> 1019200 2038.40000 -3775.75962 2054.12733 -5829.88694 301.05836 DYNA PROP> 20.86949 -3755.90096 2110.96499 19.85866 2780.20066 DYNA INTERN> 642.47607 964.25566 0.00000 371.07041 299.15467 DYNA EXTERN> -1877.29889 -3695.99481 0.00000 -2533.55006 0.00000 DYNA PRESS> 0.00000 -1853.46711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1019200 2038.40000 -3775.75962 2054.12733 -5829.88694 301.05836 DYNA PROP> 20.86949 -3755.60889 2110.96499 20.15073 2780.20066 DYNA INTERN> 642.47607 964.25566 0.00000 371.07041 299.15467 DYNA EXTERN> -1877.29889 -3695.99481 0.00000 -2533.55006 0.00000 DYNA PRESS> 0.00000 -1853.46711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019200 UPDECI: Nonbond update at step 1019220 UPDECI: Nonbond update at step 1019240 UPDECI: Nonbond update at step 1019260 UPDECI: Nonbond update at step 1019280 DYNA> 1019300 2038.60000 -3774.62078 2053.00912 -5827.62991 300.89448 DYNA PROP> 20.98940 -3755.42388 2110.34306 19.19690 2749.62316 DYNA INTERN> 648.31832 964.71588 0.00000 362.69149 318.47259 DYNA EXTERN> -1833.02982 -3766.55502 0.00000 -2522.24334 0.00000 DYNA PRESS> 0.00000 -1833.08211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019300 UPDECI: Nonbond update at step 1019320 UPDECI: Nonbond update at step 1019340 UPDECI: Nonbond update at step 1019360 UPDECI: Nonbond update at step 1019380 DYNA> 1019400 2038.80000 -3775.42977 2035.64425 -5811.07402 298.34943 DYNA PROP> 21.00175 -3755.91160 2092.25542 19.51817 2230.75684 DYNA INTERN> 668.72280 911.01602 0.00000 375.12459 317.16638 DYNA EXTERN> -1808.00123 -3741.82831 0.00000 -2533.27427 0.00000 DYNA PRESS> 0.00000 -1487.17122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1019400 2038.80000 -3775.42977 2035.64425 -5811.07402 298.34943 DYNA PROP> 21.00175 -3764.67383 2092.25542 10.75594 2230.75684 DYNA INTERN> 668.72280 911.01602 0.00000 375.12459 317.16638 DYNA EXTERN> -1808.00123 -3741.82831 0.00000 -2533.27427 0.00000 DYNA PRESS> 0.00000 -1487.17122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019400 UPDECI: Nonbond update at step 1019420 UPDECI: Nonbond update at step 1019440 UPDECI: Nonbond update at step 1019460 UPDECI: Nonbond update at step 1019480 DYNA> 1019500 2039.00000 -3775.11032 2020.25307 -5795.36339 296.09366 DYNA PROP> 21.19180 -3756.33432 2077.97498 18.77599 2144.77916 DYNA INTERN> 663.04798 964.50665 0.00000 389.61262 305.40876 DYNA EXTERN> -1836.47848 -3723.89901 0.00000 -2557.56190 0.00000 DYNA PRESS> 0.00000 -1429.85277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019500 UPDECI: Nonbond update at step 1019520 UPDECI: Nonbond update at step 1019540 UPDECI: Nonbond update at step 1019560 UPDECI: Nonbond update at step 1019580 DYNA> 1019600 2039.20000 -3775.96825 2074.62693 -5850.59518 304.06284 DYNA PROP> 21.15779 -3756.59352 2132.26598 19.37473 1180.76092 DYNA INTERN> 661.52519 937.18952 0.00000 370.20988 313.49376 DYNA EXTERN> -1851.92147 -3736.43194 0.00000 -2544.66011 0.00000 DYNA PRESS> 0.00000 -787.17395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1019600 2039.20000 -3775.96825 2074.62693 -5850.59518 304.06284 DYNA PROP> 21.15779 -3753.88596 2132.26598 22.08229 1180.76092 DYNA INTERN> 661.52519 937.18952 0.00000 370.20988 313.49376 DYNA EXTERN> -1851.92147 -3736.43194 0.00000 -2544.66011 0.00000 DYNA PRESS> 0.00000 -787.17395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019600 UPDECI: Nonbond update at step 1019620 UPDECI: Nonbond update at step 1019640 UPDECI: Nonbond update at step 1019660 UPDECI: Nonbond update at step 1019680 DYNA> 1019700 2039.40000 -3775.92355 2049.00880 -5824.93234 300.30818 DYNA PROP> 21.08655 -3755.66253 2106.11736 20.26102 1025.76510 DYNA INTERN> 641.59443 941.53617 0.00000 382.94084 321.75726 DYNA EXTERN> -1844.67142 -3729.76652 0.00000 -2538.32310 0.00000 DYNA PRESS> 0.00000 -683.84340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019700 UPDECI: Nonbond update at step 1019720 UPDECI: Nonbond update at step 1019740 UPDECI: Nonbond update at step 1019760 UPDECI: Nonbond update at step 1019780 DYNA> 1019800 2039.60000 -3775.35789 2068.99917 -5844.35707 303.23802 DYNA PROP> 21.35865 -3755.52252 2127.21808 19.83537 2535.04292 DYNA INTERN> 687.08928 917.33287 0.00000 375.43311 299.93534 DYNA EXTERN> -1878.33305 -3702.19817 0.00000 -2543.61644 0.00000 DYNA PRESS> 0.00000 -1690.02861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1019800 2039.60000 -3775.35789 2068.99917 -5844.35707 303.23802 DYNA PROP> 21.35865 -3754.01278 2127.21808 21.34511 2535.04292 DYNA INTERN> 687.08928 917.33287 0.00000 375.43311 299.93534 DYNA EXTERN> -1878.33305 -3702.19817 0.00000 -2543.61644 0.00000 DYNA PRESS> 0.00000 -1690.02861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019800 UPDECI: Nonbond update at step 1019820 UPDECI: Nonbond update at step 1019840 UPDECI: Nonbond update at step 1019860 UPDECI: Nonbond update at step 1019880 DYNA> 1019900 2039.80000 -3774.74824 2021.40225 -5796.15049 296.26209 DYNA PROP> 21.28192 -3756.45098 2080.85999 18.29726 2413.44987 DYNA INTERN> 675.05658 935.68646 0.00000 377.21652 280.51161 DYNA EXTERN> -1806.89135 -3704.33162 0.00000 -2553.39870 0.00000 DYNA PRESS> 0.00000 -1608.96658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1019900 UPDECI: Nonbond update at step 1019920 UPDECI: Nonbond update at step 1019940 UPDECI: Nonbond update at step 1019960 UPDECI: Nonbond update at step 1019980 DYNA> 1020000 2040.00000 -3776.22537 2056.30240 -5832.52777 301.37715 DYNA PROP> 21.12329 -3756.74231 2113.83311 19.48307 1689.66039 DYNA INTERN> 670.73273 913.97794 0.00000 365.75257 311.43895 DYNA EXTERN> -1838.66967 -3688.48264 0.00000 -2567.27766 0.00000 DYNA PRESS> 0.00000 -1126.44026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2040.00000 -3775.33051 2045.91794 -5821.24846 299.85517 AVER PROP> 21.12759 -3756.07410 2103.69276 19.25642 2080.66537 AVER INTERN> 665.45314 944.68637 0.00000 375.61256 303.54706 AVER EXTERN> -1844.77233 -3723.25203 0.00000 -2542.52322 0.00000 AVER PRESS> 0.00000 -1387.11024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2040.00000 1.13396 25.89579 26.49942 3.79536 FLUC PROP> 0.22539 0.41693 25.21350 1.15089 778.57105 FLUC INTERN> 18.03247 20.89612 0.00000 12.12460 12.57646 FLUC EXTERN> 19.27146 19.58179 0.00000 11.02918 0.00000 FLUC PRESS> 0.00000 519.04737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21833863E-05 2.21833863E-05 E AT STEP 0 : -3756.0852 -3756.0852 CORR. COEFFICIENT : 1.53593273E-02 1.53593273E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1020000 2040.00000 -3776.22537 2056.30240 -5832.52777 301.37715 DYNA PROP> 21.12329 -3762.06538 2113.83311 14.16000 1689.66039 DYNA INTERN> 670.73273 913.97794 0.00000 365.75257 311.43895 DYNA EXTERN> -1838.66967 -3688.48264 0.00000 -2567.27766 0.00000 DYNA PRESS> 0.00000 -1126.44026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020000 UPDECI: Nonbond update at step 1020020 UPDECI: Nonbond update at step 1020040 UPDECI: Nonbond update at step 1020060 UPDECI: Nonbond update at step 1020080 DYNA> 1020100 2040.20000 -3775.06282 2051.15048 -5826.21330 300.62207 DYNA PROP> 21.40666 -3756.87143 2109.56324 18.19139 2059.42097 DYNA INTERN> 662.64224 929.67357 0.00000 388.15759 303.79624 DYNA EXTERN> -1834.78022 -3717.45434 0.00000 -2558.24838 0.00000 DYNA PRESS> 0.00000 -1372.94731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020100 UPDECI: Nonbond update at step 1020120 UPDECI: Nonbond update at step 1020140 UPDECI: Nonbond update at step 1020160 UPDECI: Nonbond update at step 1020180 DYNA> 1020200 2040.40000 -3775.37758 2047.36535 -5822.74293 300.06731 DYNA PROP> 20.83341 -3755.33403 2104.53098 20.04355 1076.99599 DYNA INTERN> 635.65365 925.55312 0.00000 400.82256 299.25672 DYNA EXTERN> -1823.89026 -3701.74124 0.00000 -2558.39749 0.00000 DYNA PRESS> 0.00000 -717.99733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1020200 2040.40000 -3775.37758 2047.36535 -5822.74293 300.06731 DYNA PROP> 20.83341 -3761.10328 2104.53098 14.27430 1076.99599 DYNA INTERN> 635.65365 925.55312 0.00000 400.82256 299.25672 DYNA EXTERN> -1823.89026 -3701.74124 0.00000 -2558.39749 0.00000 DYNA PRESS> 0.00000 -717.99733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020200 UPDECI: Nonbond update at step 1020220 UPDECI: Nonbond update at step 1020240 UPDECI: Nonbond update at step 1020260 UPDECI: Nonbond update at step 1020280 DYNA> 1020300 2040.60000 -3775.69385 2030.63005 -5806.32390 297.61454 DYNA PROP> 21.01253 -3755.14743 2087.70364 20.54642 1962.75378 DYNA INTERN> 685.04053 911.62987 0.00000 387.57407 301.31697 DYNA EXTERN> -1824.72006 -3705.34196 0.00000 -2561.82332 0.00000 DYNA PRESS> 0.00000 -1308.50252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020300 UPDECI: Nonbond update at step 1020320 UPDECI: Nonbond update at step 1020340 UPDECI: Nonbond update at step 1020360 UPDECI: Nonbond update at step 1020380 DYNA> 1020400 2040.80000 -3771.28680 1981.44753 -5752.73434 290.40622 DYNA PROP> 21.81973 -3754.94870 2042.60526 16.33810 3583.54924 DYNA INTERN> 716.64097 946.13769 0.00000 365.42974 294.44925 DYNA EXTERN> -1881.12361 -3640.29580 0.00000 -2553.97257 0.00000 DYNA PRESS> 0.00000 -2389.03282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1020400 2040.80000 -3771.28680 1981.44753 -5752.73434 290.40622 DYNA PROP> 21.81973 -3750.93915 2042.60526 20.34765 3583.54924 DYNA INTERN> 716.64097 946.13769 0.00000 365.42974 294.44925 DYNA EXTERN> -1881.12361 -3640.29580 0.00000 -2553.97257 0.00000 DYNA PRESS> 0.00000 -2389.03282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020400 UPDECI: Nonbond update at step 1020420 UPDECI: Nonbond update at step 1020440 UPDECI: Nonbond update at step 1020460 UPDECI: Nonbond update at step 1020480 DYNA> 1020500 2041.00000 -3772.59268 2016.07351 -5788.66619 295.48109 DYNA PROP> 21.59359 -3754.42074 2075.86375 18.17194 1961.15404 DYNA INTERN> 677.85366 947.70353 0.00000 380.37039 316.21225 DYNA EXTERN> -1838.80190 -3720.01040 0.00000 -2551.99373 0.00000 DYNA PRESS> 0.00000 -1307.43603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020500 UPDECI: Nonbond update at step 1020520 UPDECI: Nonbond update at step 1020540 UPDECI: Nonbond update at step 1020560 UPDECI: Nonbond update at step 1020580 DYNA> 1020600 2041.20000 -3773.53884 2022.87514 -5796.41398 296.47796 DYNA PROP> 21.36939 -3754.20600 2081.56913 19.33283 1228.92316 DYNA INTERN> 675.45634 934.30726 0.00000 396.07839 316.38749 DYNA EXTERN> -1852.26451 -3711.78573 0.00000 -2554.59320 0.00000 DYNA PRESS> 0.00000 -819.28211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1020600 2041.20000 -3773.53884 2022.87514 -5796.41398 296.47796 DYNA PROP> 21.36939 -3747.93738 2081.56913 25.60146 1228.92316 DYNA INTERN> 675.45634 934.30726 0.00000 396.07839 316.38749 DYNA EXTERN> -1852.26451 -3711.78573 0.00000 -2554.59320 0.00000 DYNA PRESS> 0.00000 -819.28211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020600 UPDECI: Nonbond update at step 1020620 UPDECI: Nonbond update at step 1020640 UPDECI: Nonbond update at step 1020660 UPDECI: Nonbond update at step 1020680 DYNA> 1020700 2041.40000 -3775.16974 2075.12233 -5850.29208 304.13545 DYNA PROP> 21.14062 -3753.42357 2131.70587 21.74617 1508.12272 DYNA INTERN> 654.79869 919.25307 0.00000 363.80224 291.49142 DYNA EXTERN> -1823.73658 -3721.58136 0.00000 -2534.31956 0.00000 DYNA PRESS> 0.00000 -1005.41514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020700 UPDECI: Nonbond update at step 1020720 UPDECI: Nonbond update at step 1020740 UPDECI: Nonbond update at step 1020760 UPDECI: Nonbond update at step 1020780 DYNA> 1020800 2041.60000 -3773.23358 2025.43826 -5798.67184 296.85362 DYNA PROP> 21.18427 -3753.65002 2083.97079 19.58355 1868.69559 DYNA INTERN> 655.46042 930.86130 0.00000 373.74052 309.92122 DYNA EXTERN> -1830.00749 -3704.90002 0.00000 -2533.74778 0.00000 DYNA PRESS> 0.00000 -1245.79706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1020800 2041.60000 -3773.23358 2025.43826 -5798.67184 296.85362 DYNA PROP> 21.18427 -3756.09147 2083.97079 17.14211 1868.69559 DYNA INTERN> 655.46042 930.86130 0.00000 373.74052 309.92122 DYNA EXTERN> -1830.00749 -3704.90002 0.00000 -2533.74778 0.00000 DYNA PRESS> 0.00000 -1245.79706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020800 UPDECI: Nonbond update at step 1020820 UPDECI: Nonbond update at step 1020840 UPDECI: Nonbond update at step 1020860 UPDECI: Nonbond update at step 1020880 DYNA> 1020900 2041.80000 -3770.96817 1985.00144 -5755.96962 290.92709 DYNA PROP> 21.55617 -3754.28325 2045.88230 16.68492 342.44283 DYNA INTERN> 669.40195 957.74195 0.00000 375.16336 322.08728 DYNA EXTERN> -1809.52141 -3733.92879 0.00000 -2536.91396 0.00000 DYNA PRESS> 0.00000 -228.29522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1020900 UPDECI: Nonbond update at step 1020920 UPDECI: Nonbond update at step 1020940 UPDECI: Nonbond update at step 1020960 UPDECI: Nonbond update at step 1020980 DYNA> 1021000 2042.00000 -3773.89317 2009.12955 -5783.02272 294.46337 DYNA PROP> 21.43244 -3754.23157 2068.70958 19.66160 3441.06215 DYNA INTERN> 677.92034 927.54535 0.00000 398.95094 314.94562 DYNA EXTERN> -1854.42862 -3694.43870 0.00000 -2553.51765 0.00000 DYNA PRESS> 0.00000 -2294.04143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2042.00000 -3774.11110 2035.67673 -5809.78783 298.35420 AVER PROP> 21.19383 -3754.69673 2093.92312 19.41437 2052.43453 AVER INTERN> 665.02957 938.85885 0.00000 380.61489 303.14994 AVER EXTERN> -1838.71763 -3709.05035 0.00000 -2549.67310 0.00000 AVER PRESS> 0.00000 -1368.28969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2042.00000 1.44310 25.00246 25.94169 3.66443 FLUC PROP> 0.24270 1.02744 24.20923 1.22172 820.26958 FLUC INTERN> 18.32299 20.27770 0.00000 12.18938 12.02202 FLUC EXTERN> 21.74213 19.89788 0.00000 11.58428 0.00000 FLUC PRESS> 0.00000 546.84639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.97616144E-03 2.97616144E-03 E AT STEP 0 : -3756.1863 -3756.1863 CORR. COEFFICIENT : 0.83620094 0.83620094 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1021000 2042.00000 -3773.89317 2009.12955 -5783.02272 294.46337 DYNA PROP> 21.43244 -3757.94899 2068.70958 15.94418 3441.06215 DYNA INTERN> 677.92034 927.54535 0.00000 398.95094 314.94562 DYNA EXTERN> -1854.42862 -3694.43870 0.00000 -2553.51765 0.00000 DYNA PRESS> 0.00000 -2294.04143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021000 UPDECI: Nonbond update at step 1021020 UPDECI: Nonbond update at step 1021040 UPDECI: Nonbond update at step 1021060 UPDECI: Nonbond update at step 1021080 DYNA> 1021100 2042.20000 -3774.47328 2058.75182 -5833.22509 301.73614 DYNA PROP> 21.42841 -3754.24196 2117.60629 20.23132 2565.93009 DYNA INTERN> 683.73377 913.24148 0.00000 373.47536 304.56078 DYNA EXTERN> -1811.20504 -3742.72230 0.00000 -2554.30914 0.00000 DYNA PRESS> 0.00000 -1710.62006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021100 UPDECI: Nonbond update at step 1021120 UPDECI: Nonbond update at step 1021140 UPDECI: Nonbond update at step 1021160 UPDECI: Nonbond update at step 1021180 DYNA> 1021200 2042.40000 -3774.01860 2030.66455 -5804.68315 297.61960 DYNA PROP> 21.03189 -3753.04040 2087.83936 20.97820 2703.53627 DYNA INTERN> 653.36018 907.56339 0.00000 425.67331 317.30515 DYNA EXTERN> -1867.68444 -3690.40944 0.00000 -2550.49130 0.00000 DYNA PRESS> 0.00000 -1802.35751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1021200 2042.40000 -3774.01860 2030.66455 -5804.68315 297.61960 DYNA PROP> 21.03189 -3752.32672 2087.83936 21.69188 2703.53627 DYNA INTERN> 653.36018 907.56339 0.00000 425.67331 317.30515 DYNA EXTERN> -1867.68444 -3690.40944 0.00000 -2550.49130 0.00000 DYNA PRESS> 0.00000 -1802.35751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021200 UPDECI: Nonbond update at step 1021220 UPDECI: Nonbond update at step 1021240 UPDECI: Nonbond update at step 1021260 UPDECI: Nonbond update at step 1021280 DYNA> 1021300 2042.60000 -3775.32475 2068.74027 -5844.06502 303.20008 DYNA PROP> 20.80938 -3752.30480 2124.32103 23.01995 1191.62373 DYNA INTERN> 635.46892 935.52839 0.00000 369.34569 287.29785 DYNA EXTERN> -1835.00015 -3691.72569 0.00000 -2544.98004 0.00000 DYNA PRESS> 0.00000 -794.41582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021300 UPDECI: Nonbond update at step 1021320 UPDECI: Nonbond update at step 1021340 UPDECI: Nonbond update at step 1021360 UPDECI: Nonbond update at step 1021380 DYNA> 1021400 2042.80000 -3773.87631 2048.84647 -5822.72278 300.28439 DYNA PROP> 21.06344 -3752.60273 2105.65214 21.27358 3454.95197 DYNA INTERN> 664.29446 911.60026 0.00000 399.63732 314.62595 DYNA EXTERN> -1855.74770 -3712.92287 0.00000 -2544.21020 0.00000 DYNA PRESS> 0.00000 -2303.30131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1021400 2042.80000 -3773.87631 2048.84647 -5822.72278 300.28439 DYNA PROP> 21.06344 -3758.30789 2105.65214 15.56843 3454.95197 DYNA INTERN> 664.29446 911.60026 0.00000 399.63732 314.62595 DYNA EXTERN> -1855.74770 -3712.92287 0.00000 -2544.21020 0.00000 DYNA PRESS> 0.00000 -2303.30131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021400 UPDECI: Nonbond update at step 1021420 UPDECI: Nonbond update at step 1021440 UPDECI: Nonbond update at step 1021460 UPDECI: Nonbond update at step 1021480 DYNA> 1021500 2043.00000 -3771.53046 2020.97835 -5792.50881 296.19996 DYNA PROP> 21.39955 -3752.88605 2080.67745 18.64441 2211.40582 DYNA INTERN> 685.53218 944.85297 0.00000 366.64149 321.81700 DYNA EXTERN> -1853.78287 -3716.26138 0.00000 -2541.30820 0.00000 DYNA PRESS> 0.00000 -1474.27055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021500 UPDECI: Nonbond update at step 1021520 UPDECI: Nonbond update at step 1021540 UPDECI: Nonbond update at step 1021560 UPDECI: Nonbond update at step 1021580 DYNA> 1021600 2043.20000 -3771.65169 2026.57981 -5798.23151 297.02093 DYNA PROP> 21.21406 -3752.45796 2085.13280 19.19373 1546.12523 DYNA INTERN> 658.23752 957.88086 0.00000 378.92231 305.85570 DYNA EXTERN> -1845.38625 -3721.34182 0.00000 -2532.39983 0.00000 DYNA PRESS> 0.00000 -1030.75016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1021600 2043.20000 -3771.65169 2026.57981 -5798.23151 297.02093 DYNA PROP> 21.21406 -3752.55968 2085.13280 19.09201 1546.12523 DYNA INTERN> 658.23752 957.88086 0.00000 378.92231 305.85570 DYNA EXTERN> -1845.38625 -3721.34182 0.00000 -2532.39983 0.00000 DYNA PRESS> 0.00000 -1030.75016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021600 UPDECI: Nonbond update at step 1021620 UPDECI: Nonbond update at step 1021640 UPDECI: Nonbond update at step 1021660 UPDECI: Nonbond update at step 1021680 DYNA> 1021700 2043.40000 -3771.56357 1980.75303 -5752.31659 290.30443 DYNA PROP> 21.33782 -3752.65133 2039.29615 18.91223 3348.59970 DYNA INTERN> 694.18492 895.25076 0.00000 395.61024 325.44094 DYNA EXTERN> -1845.19874 -3669.32764 0.00000 -2548.27706 0.00000 DYNA PRESS> 0.00000 -2232.39980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021700 UPDECI: Nonbond update at step 1021720 UPDECI: Nonbond update at step 1021740 UPDECI: Nonbond update at step 1021760 UPDECI: Nonbond update at step 1021780 DYNA> 1021800 2043.60000 -3772.65342 2032.77520 -5805.42862 297.92894 DYNA PROP> 21.10750 -3752.56252 2090.39553 20.09090 4289.23500 DYNA INTERN> 693.48549 942.20329 0.00000 368.98261 308.67506 DYNA EXTERN> -1859.48288 -3683.37322 0.00000 -2575.91898 0.00000 DYNA PRESS> 0.00000 -2859.49000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1021800 2043.60000 -3772.65342 2032.77520 -5805.42862 297.92894 DYNA PROP> 21.10750 -3752.90723 2090.39553 19.74619 4289.23500 DYNA INTERN> 693.48549 942.20329 0.00000 368.98261 308.67506 DYNA EXTERN> -1859.48288 -3683.37322 0.00000 -2575.91898 0.00000 DYNA PRESS> 0.00000 -2859.49000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021800 UPDECI: Nonbond update at step 1021820 UPDECI: Nonbond update at step 1021840 UPDECI: Nonbond update at step 1021860 UPDECI: Nonbond update at step 1021880 DYNA> 1021900 2043.80000 -3771.33855 2017.43600 -5788.77455 295.68079 DYNA PROP> 21.12450 -3752.80569 2076.15325 18.53286 1526.29442 DYNA INTERN> 653.40959 946.09631 0.00000 407.88450 284.45366 DYNA EXTERN> -1853.27998 -3670.15863 0.00000 -2557.18000 0.00000 DYNA PRESS> 0.00000 -1017.52961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1021900 UPDECI: Nonbond update at step 1021920 UPDECI: Nonbond update at step 1021940 UPDECI: Nonbond update at step 1021960 UPDECI: Nonbond update at step 1021980 DYNA> 1022000 2044.00000 -3771.21995 2043.45123 -5814.67119 299.49365 DYNA PROP> 21.23305 -3753.35999 2102.74329 17.85996 2030.02207 DYNA INTERN> 686.36121 904.74855 0.00000 369.41425 299.02134 DYNA EXTERN> -1830.14773 -3689.81621 0.00000 -2554.25259 0.00000 DYNA PRESS> 0.00000 -1353.34804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2044.00000 -3772.45114 2028.67194 -5801.12308 297.32755 AVER PROP> 21.24904 -3752.96994 2087.11358 19.48120 2167.90195 AVER INTERN> 666.06217 935.67148 0.00000 386.90646 305.96413 AVER EXTERN> -1849.67949 -3695.48824 0.00000 -2550.55960 0.00000 AVER PRESS> 0.00000 -1445.26796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2044.00000 1.34736 24.22224 25.09449 3.55008 FLUC PROP> 0.23948 0.60248 23.59542 1.27486 803.39193 FLUC INTERN> 18.40052 19.09529 0.00000 13.83594 11.91246 FLUC EXTERN> 16.25092 20.94576 0.00000 9.60473 0.00000 FLUC PRESS> 0.00000 535.59462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25950175E-03 1.25950175E-03 E AT STEP 0 : -3753.6003 -3753.6003 CORR. COEFFICIENT : 0.60347865 0.60347865 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1022000 2044.00000 -3771.21995 2043.45123 -5814.67119 299.49365 DYNA PROP> 21.23305 -3751.02748 2102.74329 20.19247 2030.02207 DYNA INTERN> 686.36121 904.74855 0.00000 369.41425 299.02134 DYNA EXTERN> -1830.14773 -3689.81621 0.00000 -2554.25259 0.00000 DYNA PRESS> 0.00000 -1353.34804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022000 UPDECI: Nonbond update at step 1022020 UPDECI: Nonbond update at step 1022040 UPDECI: Nonbond update at step 1022060 UPDECI: Nonbond update at step 1022080 DYNA> 1022100 2044.20000 -3774.23233 2085.01196 -5859.24429 305.58490 DYNA PROP> 20.90986 -3753.11197 2141.29293 21.12036 2647.26884 DYNA INTERN> 662.57767 917.19809 0.00000 382.61502 308.39862 DYNA EXTERN> -1874.73195 -3710.29685 0.00000 -2545.00489 0.00000 DYNA PRESS> 0.00000 -1764.84589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022100 UPDECI: Nonbond update at step 1022120 UPDECI: Nonbond update at step 1022140 UPDECI: Nonbond update at step 1022160 UPDECI: Nonbond update at step 1022180 DYNA> 1022200 2044.40000 -3770.50159 2023.92037 -5794.42196 296.63115 DYNA PROP> 21.60738 -3753.00596 2083.65236 17.49563 3183.66933 DYNA INTERN> 678.88951 963.04871 0.00000 399.61760 311.58210 DYNA EXTERN> -1894.07087 -3710.07567 0.00000 -2543.41335 0.00000 DYNA PRESS> 0.00000 -2122.44622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1022200 2044.40000 -3770.50159 2023.92037 -5794.42196 296.63115 DYNA PROP> 21.60738 -3749.84636 2083.65236 20.65523 3183.66933 DYNA INTERN> 678.88951 963.04871 0.00000 399.61760 311.58210 DYNA EXTERN> -1894.07087 -3710.07567 0.00000 -2543.41335 0.00000 DYNA PRESS> 0.00000 -2122.44622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022200 UPDECI: Nonbond update at step 1022220 UPDECI: Nonbond update at step 1022240 UPDECI: Nonbond update at step 1022260 UPDECI: Nonbond update at step 1022280 DYNA> 1022300 2044.60000 -3772.80141 2041.81120 -5814.61261 299.25328 DYNA PROP> 21.01660 -3753.21965 2099.37031 19.58176 3098.94169 DYNA INTERN> 669.21455 964.46192 0.00000 371.39177 304.69591 DYNA EXTERN> -1874.35965 -3696.47794 0.00000 -2553.53917 0.00000 DYNA PRESS> 0.00000 -2065.96113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022300 UPDECI: Nonbond update at step 1022320 UPDECI: Nonbond update at step 1022340 UPDECI: Nonbond update at step 1022360 UPDECI: Nonbond update at step 1022380 DYNA> 1022400 2044.80000 -3772.11885 2059.79089 -5831.90974 301.88843 DYNA PROP> 21.10902 -3752.82600 2117.68928 19.29285 2034.48005 DYNA INTERN> 652.87773 952.64738 0.00000 374.86716 302.07409 DYNA EXTERN> -1855.43319 -3716.79726 0.00000 -2542.14565 0.00000 DYNA PRESS> 0.00000 -1356.32004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1022400 2044.80000 -3772.11885 2059.79089 -5831.90974 301.88843 DYNA PROP> 21.10902 -3751.45181 2117.68928 20.66704 2034.48005 DYNA INTERN> 652.87773 952.64738 0.00000 374.86716 302.07409 DYNA EXTERN> -1855.43319 -3716.79726 0.00000 -2542.14565 0.00000 DYNA PRESS> 0.00000 -1356.32004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022400 UPDECI: Nonbond update at step 1022420 UPDECI: Nonbond update at step 1022440 UPDECI: Nonbond update at step 1022460 UPDECI: Nonbond update at step 1022480 DYNA> 1022500 2045.00000 -3770.86206 2037.15990 -5808.02196 298.57157 DYNA PROP> 21.19771 -3752.55231 2094.77881 18.30975 1247.55175 DYNA INTERN> 659.99511 929.86672 0.00000 391.56071 310.29997 DYNA EXTERN> -1826.54364 -3749.24297 0.00000 -2523.95786 0.00000 DYNA PRESS> 0.00000 -831.70117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022500 UPDECI: Nonbond update at step 1022520 UPDECI: Nonbond update at step 1022540 UPDECI: Nonbond update at step 1022560 UPDECI: Nonbond update at step 1022580 DYNA> 1022600 2045.20000 -3772.42590 2030.28202 -5802.70791 297.56353 DYNA PROP> 20.83514 -3752.56473 2086.98739 19.86116 1858.41715 DYNA INTERN> 624.88212 944.45788 0.00000 410.04910 318.22047 DYNA EXTERN> -1873.96220 -3674.33308 0.00000 -2552.02221 0.00000 DYNA PRESS> 0.00000 -1238.94476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1022600 2045.20000 -3772.42590 2030.28202 -5802.70791 297.56353 DYNA PROP> 20.83514 -3749.35788 2086.98739 23.06801 1858.41715 DYNA INTERN> 624.88212 944.45788 0.00000 410.04910 318.22047 DYNA EXTERN> -1873.96220 -3674.33308 0.00000 -2552.02221 0.00000 DYNA PRESS> 0.00000 -1238.94476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022600 UPDECI: Nonbond update at step 1022620 UPDECI: Nonbond update at step 1022640 UPDECI: Nonbond update at step 1022660 UPDECI: Nonbond update at step 1022680 DYNA> 1022700 2045.40000 -3773.07441 2074.79442 -5847.86883 304.08739 DYNA PROP> 20.60043 -3751.83729 2129.87751 21.23712 1521.27153 DYNA INTERN> 621.47356 937.20517 0.00000 387.92821 314.98783 DYNA EXTERN> -1812.72224 -3749.12794 0.00000 -2547.61342 0.00000 DYNA PRESS> 0.00000 -1014.18102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022700 UPDECI: Nonbond update at step 1022720 UPDECI: Nonbond update at step 1022740 UPDECI: Nonbond update at step 1022760 UPDECI: Nonbond update at step 1022780 DYNA> 1022800 2045.60000 -3771.54935 2064.65899 -5836.20834 302.60191 DYNA PROP> 20.71588 -3752.17923 2121.39253 19.37012 2862.08766 DYNA INTERN> 663.77004 919.87874 0.00000 363.34551 335.27565 DYNA EXTERN> -1831.97565 -3740.11489 0.00000 -2546.38775 0.00000 DYNA PRESS> 0.00000 -1908.05844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1022800 2045.60000 -3771.54935 2064.65899 -5836.20834 302.60191 DYNA PROP> 20.71588 -3756.92009 2121.39253 14.62926 2862.08766 DYNA INTERN> 663.77004 919.87874 0.00000 363.34551 335.27565 DYNA EXTERN> -1831.97565 -3740.11489 0.00000 -2546.38775 0.00000 DYNA PRESS> 0.00000 -1908.05844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022800 UPDECI: Nonbond update at step 1022820 UPDECI: Nonbond update at step 1022840 UPDECI: Nonbond update at step 1022860 UPDECI: Nonbond update at step 1022880 DYNA> 1022900 2045.80000 -3769.54900 2001.51602 -5771.06502 293.34751 DYNA PROP> 21.11207 -3751.94818 2059.30796 17.60083 2860.27504 DYNA INTERN> 665.21200 960.91692 0.00000 379.41759 316.26284 DYNA EXTERN> -1852.11564 -3701.80139 0.00000 -2538.95734 0.00000 DYNA PRESS> 0.00000 -1906.85003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1022900 UPDECI: Nonbond update at step 1022920 UPDECI: Nonbond update at step 1022940 UPDECI: Nonbond update at step 1022960 UPDECI: Nonbond update at step 1022980 DYNA> 1023000 2046.00000 -3770.45671 2039.28260 -5809.73931 298.88268 DYNA PROP> 21.14860 -3752.12409 2097.08159 18.33262 2172.85000 DYNA INTERN> 649.18112 962.12027 0.00000 400.94325 319.56162 DYNA EXTERN> -1867.67240 -3718.38039 0.00000 -2555.49278 0.00000 DYNA PRESS> 0.00000 -1448.56667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2046.00000 -3771.68795 2037.22692 -5808.91487 298.58140 AVER PROP> 21.03936 -3752.53302 2094.69205 19.15492 2046.24792 AVER INTERN> 657.31169 941.43771 0.00000 385.57711 310.83347 AVER EXTERN> -1845.84765 -3715.14274 0.00000 -2543.08447 0.00000 AVER PRESS> 0.00000 -1364.16528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2046.00000 1.24548 23.54371 24.32862 3.45063 FLUC PROP> 0.22589 0.49252 22.95950 1.18855 679.53030 FLUC INTERN> 17.30003 19.53742 0.00000 14.72792 12.45740 FLUC EXTERN> 21.96712 22.98392 0.00000 8.13096 0.00000 FLUC PRESS> 0.00000 453.02020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44226677E-03 1.44226677E-03 E AT STEP 0 : -3753.2549 -3753.2549 CORR. COEFFICIENT : 0.84533582 0.84533582 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1023000 2046.00000 -3770.45671 2039.28260 -5809.73931 298.88268 DYNA PROP> 21.14860 -3751.84582 2097.08159 18.61089 2172.85000 DYNA INTERN> 649.18112 962.12027 0.00000 400.94325 319.56162 DYNA EXTERN> -1867.67240 -3718.38039 0.00000 -2555.49278 0.00000 DYNA PRESS> 0.00000 -1448.56667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023000 UPDECI: Nonbond update at step 1023020 UPDECI: Nonbond update at step 1023040 UPDECI: Nonbond update at step 1023060 UPDECI: Nonbond update at step 1023080 DYNA> 1023100 2046.20000 -3772.58040 2093.69432 -5866.27473 306.85741 DYNA PROP> 20.96760 -3751.90667 2149.73781 20.67373 3016.25807 DYNA INTERN> 650.87044 930.01269 0.00000 363.39466 305.83398 DYNA EXTERN> -1875.16160 -3689.09839 0.00000 -2552.12652 0.00000 DYNA PRESS> 0.00000 -2010.83872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023100 UPDECI: Nonbond update at step 1023120 UPDECI: Nonbond update at step 1023140 UPDECI: Nonbond update at step 1023160 UPDECI: Nonbond update at step 1023180 DYNA> 1023200 2046.40000 -3768.77571 2014.65937 -5783.43508 295.27384 DYNA PROP> 21.04213 -3751.18087 2072.80984 17.59484 1805.44174 DYNA INTERN> 651.91178 969.79518 0.00000 373.78250 303.33191 DYNA EXTERN> -1836.57891 -3705.05252 0.00000 -2540.62503 0.00000 DYNA PRESS> 0.00000 -1203.62783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1023200 2046.40000 -3768.77571 2014.65937 -5783.43508 295.27384 DYNA PROP> 21.04213 -3754.10191 2072.80984 14.67380 1805.44174 DYNA INTERN> 651.91178 969.79518 0.00000 373.78250 303.33191 DYNA EXTERN> -1836.57891 -3705.05252 0.00000 -2540.62503 0.00000 DYNA PRESS> 0.00000 -1203.62783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023200 UPDECI: Nonbond update at step 1023220 UPDECI: Nonbond update at step 1023240 UPDECI: Nonbond update at step 1023260 UPDECI: Nonbond update at step 1023280 DYNA> 1023300 2046.60000 -3769.69082 2019.30388 -5788.99470 295.95455 DYNA PROP> 21.10826 -3751.52972 2077.43056 18.16109 1945.82710 DYNA INTERN> 638.55075 970.25237 0.00000 388.97124 304.95379 DYNA EXTERN> -1835.64495 -3724.01059 0.00000 -2532.06731 0.00000 DYNA PRESS> 0.00000 -1297.21807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023300 UPDECI: Nonbond update at step 1023320 UPDECI: Nonbond update at step 1023340 UPDECI: Nonbond update at step 1023360 UPDECI: Nonbond update at step 1023380 DYNA> 1023400 2046.80000 -3771.03389 2012.05904 -5783.09293 294.89272 DYNA PROP> 20.92297 -3751.66853 2069.12695 19.36536 1095.90822 DYNA INTERN> 655.98405 959.78590 0.00000 372.71633 319.25262 DYNA EXTERN> -1818.32302 -3738.25904 0.00000 -2534.24977 0.00000 DYNA PRESS> 0.00000 -730.60548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1023400 2046.80000 -3771.03389 2012.05904 -5783.09293 294.89272 DYNA PROP> 20.92297 -3751.46011 2069.12695 19.57378 1095.90822 DYNA INTERN> 655.98405 959.78590 0.00000 372.71633 319.25262 DYNA EXTERN> -1818.32302 -3738.25904 0.00000 -2534.24977 0.00000 DYNA PRESS> 0.00000 -730.60548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023400 UPDECI: Nonbond update at step 1023420 UPDECI: Nonbond update at step 1023440 UPDECI: Nonbond update at step 1023460 UPDECI: Nonbond update at step 1023480 DYNA> 1023500 2047.00000 -3772.03951 2044.34040 -5816.37991 299.62397 DYNA PROP> 21.21912 -3752.89615 2102.11798 19.14336 1886.05777 DYNA INTERN> 685.04404 907.02174 0.00000 386.33162 298.11145 DYNA EXTERN> -1855.05908 -3683.93645 0.00000 -2553.89324 0.00000 DYNA PRESS> 0.00000 -1257.37184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023500 UPDECI: Nonbond update at step 1023520 UPDECI: Nonbond update at step 1023540 UPDECI: Nonbond update at step 1023560 UPDECI: Nonbond update at step 1023580 DYNA> 1023600 2047.20000 -3773.39040 2037.34685 -5810.73725 298.59897 DYNA PROP> 20.88797 -3753.10037 2093.62908 20.29003 3025.46024 DYNA INTERN> 672.68422 938.98403 0.00000 401.33927 297.24602 DYNA EXTERN> -1817.66309 -3736.82128 0.00000 -2566.50643 0.00000 DYNA PRESS> 0.00000 -2016.97349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1023600 2047.20000 -3773.39040 2037.34685 -5810.73725 298.59897 DYNA PROP> 20.88797 -3759.08275 2093.62908 14.30765 3025.46024 DYNA INTERN> 672.68422 938.98403 0.00000 401.33927 297.24602 DYNA EXTERN> -1817.66309 -3736.82128 0.00000 -2566.50643 0.00000 DYNA PRESS> 0.00000 -2016.97349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023600 UPDECI: Nonbond update at step 1023620 UPDECI: Nonbond update at step 1023640 UPDECI: Nonbond update at step 1023660 UPDECI: Nonbond update at step 1023680 DYNA> 1023700 2047.40000 -3770.24915 2006.72517 -5776.97432 294.11098 DYNA PROP> 21.45505 -3753.33572 2066.11932 16.91343 2287.61779 DYNA INTERN> 689.38489 947.29499 0.00000 378.10718 303.86321 DYNA EXTERN> -1815.22229 -3707.08414 0.00000 -2573.31816 0.00000 DYNA PRESS> 0.00000 -1525.07853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023700 UPDECI: Nonbond update at step 1023720 UPDECI: Nonbond update at step 1023740 UPDECI: Nonbond update at step 1023760 UPDECI: Nonbond update at step 1023780 DYNA> 1023800 2047.60000 -3773.49412 2032.02013 -5805.51425 297.81827 DYNA PROP> 20.76868 -3752.80916 2088.08955 20.68496 1886.63457 DYNA INTERN> 685.62382 912.78106 0.00000 369.76317 289.52660 DYNA EXTERN> -1813.01373 -3666.43007 0.00000 -2583.76510 0.00000 DYNA PRESS> 0.00000 -1257.75638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1023800 2047.60000 -3773.49412 2032.02013 -5805.51425 297.81827 DYNA PROP> 20.76868 -3752.40854 2088.08955 21.08558 1886.63457 DYNA INTERN> 685.62382 912.78106 0.00000 369.76317 289.52660 DYNA EXTERN> -1813.01373 -3666.43007 0.00000 -2583.76510 0.00000 DYNA PRESS> 0.00000 -1257.75638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023800 UPDECI: Nonbond update at step 1023820 UPDECI: Nonbond update at step 1023840 UPDECI: Nonbond update at step 1023860 UPDECI: Nonbond update at step 1023880 DYNA> 1023900 2047.80000 -3774.05340 2038.35482 -5812.40821 298.74670 DYNA PROP> 21.09713 -3753.60361 2095.57712 20.44978 3992.43410 DYNA INTERN> 683.41017 954.95068 0.00000 371.66355 284.00430 DYNA EXTERN> -1844.58140 -3673.79122 0.00000 -2588.06430 0.00000 DYNA PRESS> 0.00000 -2661.62273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1023900 UPDECI: Nonbond update at step 1023920 UPDECI: Nonbond update at step 1023940 UPDECI: Nonbond update at step 1023960 UPDECI: Nonbond update at step 1023980 DYNA> 1024000 2048.00000 -3773.64273 2040.03623 -5813.67896 298.99314 DYNA PROP> 21.01784 -3752.78825 2096.99623 20.85447 1952.81241 DYNA INTERN> 660.84842 930.58488 0.00000 376.85855 305.40815 DYNA EXTERN> -1791.58141 -3726.77119 0.00000 -2569.02636 0.00000 DYNA PRESS> 0.00000 -1301.87494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2048.00000 -3771.65917 2038.99107 -5810.65024 298.83995 AVER PROP> 21.11183 -3752.46432 2096.56574 19.19485 2146.86540 AVER INTERN> 663.05177 941.72488 0.00000 375.99741 304.78162 AVER EXTERN> -1833.04545 -3704.59321 0.00000 -2558.56727 0.00000 AVER PRESS> 0.00000 -1431.24360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2048.00000 1.38164 24.87341 25.68483 3.64551 FLUC PROP> 0.23248 0.73846 24.18795 1.22556 752.82513 FLUC INTERN> 17.83635 23.38906 0.00000 10.19698 12.33118 FLUC EXTERN> 22.41801 20.49742 0.00000 18.03666 0.00000 FLUC PRESS> 0.00000 501.88342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.88544180E-03 -1.88544180E-03 E AT STEP 0 : -3751.5207 -3751.5207 CORR. COEFFICIENT : -0.73704972 -0.73704972 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1024000 2048.00000 -3773.64273 2040.03623 -5813.67896 298.99314 DYNA PROP> 21.01784 -3749.47129 2096.99623 24.17143 1952.81241 DYNA INTERN> 660.84842 930.58488 0.00000 376.85855 305.40815 DYNA EXTERN> -1791.58141 -3726.77119 0.00000 -2569.02636 0.00000 DYNA PRESS> 0.00000 -1301.87494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024000 UPDECI: Nonbond update at step 1024020 UPDECI: Nonbond update at step 1024040 UPDECI: Nonbond update at step 1024060 UPDECI: Nonbond update at step 1024080 DYNA> 1024100 2048.20000 -3773.36400 2057.38959 -5830.75358 301.53649 DYNA PROP> 21.16155 -3752.58178 2114.81241 20.78221 2981.00264 DYNA INTERN> 687.01770 922.05857 0.00000 366.41135 296.53905 DYNA EXTERN> -1848.28074 -3689.75516 0.00000 -2564.74434 0.00000 DYNA PRESS> 0.00000 -1987.33509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024100 UPDECI: Nonbond update at step 1024120 UPDECI: Nonbond update at step 1024140 UPDECI: Nonbond update at step 1024160 UPDECI: Nonbond update at step 1024180 DYNA> 1024200 2048.40000 -3771.67035 2020.55137 -5792.22172 296.13738 DYNA PROP> 21.34825 -3752.04241 2079.10079 19.62795 1203.00207 DYNA INTERN> 661.61477 943.65336 0.00000 374.52231 303.01325 DYNA EXTERN> -1829.48562 -3695.28813 0.00000 -2550.25166 0.00000 DYNA PRESS> 0.00000 -802.00138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1024200 2048.40000 -3771.67035 2020.55137 -5792.22172 296.13738 DYNA PROP> 21.34825 -3750.71995 2079.10079 20.95041 1203.00207 DYNA INTERN> 661.61477 943.65336 0.00000 374.52231 303.01325 DYNA EXTERN> -1829.48562 -3695.28813 0.00000 -2550.25166 0.00000 DYNA PRESS> 0.00000 -802.00138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024200 UPDECI: Nonbond update at step 1024220 UPDECI: Nonbond update at step 1024240 UPDECI: Nonbond update at step 1024260 UPDECI: Nonbond update at step 1024280 DYNA> 1024300 2048.60000 -3772.89026 2055.59288 -5828.48315 301.27316 DYNA PROP> 21.12454 -3751.57308 2112.78565 21.31718 3079.99358 DYNA INTERN> 666.05730 938.80091 0.00000 379.81956 299.99084 DYNA EXTERN> -1873.42907 -3677.06973 0.00000 -2562.65296 0.00000 DYNA PRESS> 0.00000 -2053.32905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024300 UPDECI: Nonbond update at step 1024320 UPDECI: Nonbond update at step 1024340 UPDECI: Nonbond update at step 1024360 UPDECI: Nonbond update at step 1024380 DYNA> 1024400 2048.80000 -3773.17221 2034.26815 -5807.44035 298.14775 DYNA PROP> 21.22283 -3751.80040 2092.03107 21.37180 2509.90458 DYNA INTERN> 664.20594 968.63128 0.00000 367.54106 294.42470 DYNA EXTERN> -1841.13501 -3702.50220 0.00000 -2558.60612 0.00000 DYNA PRESS> 0.00000 -1673.26972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1024400 2048.80000 -3773.17221 2034.26815 -5807.44035 298.14775 DYNA PROP> 21.22283 -3753.90201 2092.03107 19.27019 2509.90458 DYNA INTERN> 664.20594 968.63128 0.00000 367.54106 294.42470 DYNA EXTERN> -1841.13501 -3702.50220 0.00000 -2558.60612 0.00000 DYNA PRESS> 0.00000 -1673.26972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024400 UPDECI: Nonbond update at step 1024420 UPDECI: Nonbond update at step 1024440 UPDECI: Nonbond update at step 1024460 UPDECI: Nonbond update at step 1024480 DYNA> 1024500 2049.00000 -3771.81849 2032.78937 -5804.60786 297.93102 DYNA PROP> 21.33630 -3751.56847 2091.55119 20.25002 2220.97395 DYNA INTERN> 656.26648 986.65890 0.00000 366.46943 291.33069 DYNA EXTERN> -1848.03579 -3699.03156 0.00000 -2558.26601 0.00000 DYNA PRESS> 0.00000 -1480.64930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024500 UPDECI: Nonbond update at step 1024520 UPDECI: Nonbond update at step 1024540 UPDECI: Nonbond update at step 1024560 UPDECI: Nonbond update at step 1024580 DYNA> 1024600 2049.20000 -3770.60421 2035.82444 -5806.42865 298.37584 DYNA PROP> 21.46623 -3750.84740 2095.20457 19.75681 2274.86748 DYNA INTERN> 690.78392 942.32191 0.00000 356.18289 290.95336 DYNA EXTERN> -1853.90871 -3683.73613 0.00000 -2549.02587 0.00000 DYNA PRESS> 0.00000 -1516.57832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1024600 2049.20000 -3770.60421 2035.82444 -5806.42865 298.37584 DYNA PROP> 21.46623 -3753.95774 2095.20457 16.64647 2274.86748 DYNA INTERN> 690.78392 942.32191 0.00000 356.18289 290.95336 DYNA EXTERN> -1853.90871 -3683.73613 0.00000 -2549.02587 0.00000 DYNA PRESS> 0.00000 -1516.57832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024600 UPDECI: Nonbond update at step 1024620 UPDECI: Nonbond update at step 1024640 UPDECI: Nonbond update at step 1024660 UPDECI: Nonbond update at step 1024680 DYNA> 1024700 2049.40000 -3771.09068 2054.43915 -5825.52983 301.10407 DYNA PROP> 21.40013 -3750.45947 2113.48667 20.63121 2018.38315 DYNA INTERN> 674.80005 950.60587 0.00000 382.09098 292.32923 DYNA EXTERN> -1840.64197 -3745.81809 0.00000 -2538.89589 0.00000 DYNA PRESS> 0.00000 -1345.58877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024700 UPDECI: Nonbond update at step 1024720 UPDECI: Nonbond update at step 1024740 UPDECI: Nonbond update at step 1024760 UPDECI: Nonbond update at step 1024780 DYNA> 1024800 2049.60000 -3769.99404 2043.79011 -5813.78415 299.54331 DYNA PROP> 21.48994 -3750.83628 2103.36143 19.15777 1991.21486 DYNA INTERN> 678.89549 964.20447 0.00000 375.81062 294.78875 DYNA EXTERN> -1842.80979 -3732.25865 0.00000 -2552.41505 0.00000 DYNA PRESS> 0.00000 -1327.47657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1024800 2049.60000 -3769.99404 2043.79011 -5813.78415 299.54331 DYNA PROP> 21.48994 -3737.32586 2103.36143 32.66818 1991.21486 DYNA INTERN> 678.89549 964.20447 0.00000 375.81062 294.78875 DYNA EXTERN> -1842.80979 -3732.25865 0.00000 -2552.41505 0.00000 DYNA PRESS> 0.00000 -1327.47657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024800 UPDECI: Nonbond update at step 1024820 UPDECI: Nonbond update at step 1024840 UPDECI: Nonbond update at step 1024860 UPDECI: Nonbond update at step 1024880 DYNA> 1024900 2049.80000 -3771.66001 2043.10132 -5814.76133 299.44236 DYNA PROP> 21.22489 -3751.19344 2101.40023 20.46657 2284.65145 DYNA INTERN> 673.33493 914.87143 0.00000 379.21421 300.56798 DYNA EXTERN> -1845.40880 -3670.21283 0.00000 -2567.12825 0.00000 DYNA PRESS> 0.00000 -1523.10097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1024900 UPDECI: Nonbond update at step 1024920 UPDECI: Nonbond update at step 1024940 UPDECI: Nonbond update at step 1024960 UPDECI: Nonbond update at step 1024980 DYNA> 1025000 2050.00000 -3771.44306 2066.23848 -5837.68155 302.83341 DYNA PROP> 21.32112 -3752.00552 2125.54598 19.43754 2861.15614 DYNA INTERN> 678.52667 921.81052 0.00000 370.83776 301.55523 DYNA EXTERN> -1856.93538 -3687.00080 0.00000 -2566.47555 0.00000 DYNA PRESS> 0.00000 -1907.43743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2050.00000 -3771.26308 2035.56918 -5806.83226 298.33843 AVER PROP> 21.37333 -3751.60018 2094.57027 19.66289 2084.61592 AVER INTERN> 672.09891 945.47558 0.00000 374.82737 300.14323 AVER EXTERN> -1840.89374 -3702.93701 0.00000 -2555.54660 0.00000 AVER PRESS> 0.00000 -1389.74395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2050.00000 1.23479 24.00973 24.57579 3.51893 FLUC PROP> 0.21837 0.76426 23.44516 1.15678 688.83872 FLUC INTERN> 17.31760 22.60219 0.00000 12.93939 11.22376 FLUC EXTERN> 20.08987 20.21188 0.00000 7.91988 0.00000 FLUC PRESS> 0.00000 459.22581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.04976109E-03 2.04976109E-03 E AT STEP 0 : -3752.6261 -3752.6261 CORR. COEFFICIENT : 0.77423636 0.77423636 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1025000 2050.00000 -3771.44306 2066.23848 -5837.68155 302.83341 DYNA PROP> 21.32112 -3754.35186 2125.54598 17.09121 2861.15614 DYNA INTERN> 678.52667 921.81052 0.00000 370.83776 301.55523 DYNA EXTERN> -1856.93538 -3687.00080 0.00000 -2566.47555 0.00000 DYNA PRESS> 0.00000 -1907.43743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025000 UPDECI: Nonbond update at step 1025020 UPDECI: Nonbond update at step 1025040 UPDECI: Nonbond update at step 1025060 UPDECI: Nonbond update at step 1025080 DYNA> 1025100 2050.20000 -3770.10839 1993.77247 -5763.88086 292.21260 DYNA PROP> 21.73140 -3752.26291 2054.41320 17.84547 2379.04740 DYNA INTERN> 717.14476 937.58186 0.00000 389.67819 318.09587 DYNA EXTERN> -1845.20206 -3727.40636 0.00000 -2553.77311 0.00000 DYNA PRESS> 0.00000 -1586.03160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025100 UPDECI: Nonbond update at step 1025120 UPDECI: Nonbond update at step 1025140 UPDECI: Nonbond update at step 1025160 UPDECI: Nonbond update at step 1025180 DYNA> 1025200 2050.40000 -3770.95251 2051.86026 -5822.81277 300.72610 DYNA PROP> 21.29934 -3751.53166 2110.84365 19.42085 1887.97969 DYNA INTERN> 660.40711 943.65123 0.00000 374.97924 307.96519 DYNA EXTERN> -1850.44035 -3710.21508 0.00000 -2549.16011 0.00000 DYNA PRESS> 0.00000 -1258.65312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1025200 2050.40000 -3770.95251 2051.86026 -5822.81277 300.72610 DYNA PROP> 21.29934 -3751.85599 2110.84365 19.09652 1887.97969 DYNA INTERN> 660.40711 943.65123 0.00000 374.97924 307.96519 DYNA EXTERN> -1850.44035 -3710.21508 0.00000 -2549.16011 0.00000 DYNA PRESS> 0.00000 -1258.65312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025200 UPDECI: Nonbond update at step 1025220 UPDECI: Nonbond update at step 1025240 UPDECI: Nonbond update at step 1025260 UPDECI: Nonbond update at step 1025280 DYNA> 1025300 2050.60000 -3771.62598 2043.51883 -5815.14481 299.50355 DYNA PROP> 21.41115 -3750.69489 2101.91124 20.93109 3295.41147 DYNA INTERN> 700.23762 936.11145 0.00000 362.67790 296.89543 DYNA EXTERN> -1848.01568 -3716.07680 0.00000 -2546.97474 0.00000 DYNA PRESS> 0.00000 -2196.94098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025300 UPDECI: Nonbond update at step 1025320 UPDECI: Nonbond update at step 1025340 UPDECI: Nonbond update at step 1025360 UPDECI: Nonbond update at step 1025380 DYNA> 1025400 2050.80000 -3770.41397 2059.11878 -5829.53274 301.78992 DYNA PROP> 21.24185 -3750.33090 2117.70304 20.08306 641.35797 DYNA INTERN> 664.58164 967.69017 0.00000 363.97168 303.91632 DYNA EXTERN> -1827.01718 -3751.43068 0.00000 -2551.24471 0.00000 DYNA PRESS> 0.00000 -427.57198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1025400 2050.80000 -3770.41397 2059.11878 -5829.53274 301.78992 DYNA PROP> 21.24185 -3749.31559 2117.70304 21.09838 641.35797 DYNA INTERN> 664.58164 967.69017 0.00000 363.97168 303.91632 DYNA EXTERN> -1827.01718 -3751.43068 0.00000 -2551.24471 0.00000 DYNA PRESS> 0.00000 -427.57198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025400 UPDECI: Nonbond update at step 1025420 UPDECI: Nonbond update at step 1025440 UPDECI: Nonbond update at step 1025460 UPDECI: Nonbond update at step 1025480 DYNA> 1025500 2051.00000 -3770.32026 2064.24865 -5834.56891 302.54177 DYNA PROP> 21.36980 -3751.15329 2123.06684 19.16697 1441.46274 DYNA INTERN> 651.28879 941.56520 0.00000 363.98543 291.63042 DYNA EXTERN> -1821.92500 -3706.35954 0.00000 -2554.75422 0.00000 DYNA PRESS> 0.00000 -960.97516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025500 UPDECI: Nonbond update at step 1025520 UPDECI: Nonbond update at step 1025540 UPDECI: Nonbond update at step 1025560 UPDECI: Nonbond update at step 1025580 DYNA> 1025600 2051.20000 -3771.71709 2034.44158 -5806.15866 298.17317 DYNA PROP> 21.58031 -3751.55868 2093.46909 20.15841 1374.46227 DYNA INTERN> 697.96770 884.49369 0.00000 387.06839 300.43420 DYNA EXTERN> -1781.52663 -3736.79494 0.00000 -2557.80106 0.00000 DYNA PRESS> 0.00000 -916.30818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1025600 2051.20000 -3771.71709 2034.44158 -5806.15866 298.17317 DYNA PROP> 21.58031 -3746.73573 2093.46909 24.98135 1374.46227 DYNA INTERN> 697.96770 884.49369 0.00000 387.06839 300.43420 DYNA EXTERN> -1781.52663 -3736.79494 0.00000 -2557.80106 0.00000 DYNA PRESS> 0.00000 -916.30818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025600 UPDECI: Nonbond update at step 1025620 UPDECI: Nonbond update at step 1025640 UPDECI: Nonbond update at step 1025660 UPDECI: Nonbond update at step 1025680 DYNA> 1025700 2051.40000 -3772.46542 2038.47595 -5810.94137 298.76446 DYNA PROP> 21.49003 -3752.00161 2097.06591 20.46381 3620.31647 DYNA INTERN> 668.19198 950.25570 0.00000 361.39668 320.25086 DYNA EXTERN> -1833.07909 -3702.87364 0.00000 -2575.08385 0.00000 DYNA PRESS> 0.00000 -2413.54431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025700 UPDECI: Nonbond update at step 1025720 UPDECI: Nonbond update at step 1025740 UPDECI: Nonbond update at step 1025760 UPDECI: Nonbond update at step 1025780 DYNA> 1025800 2051.60000 -3770.22481 2035.50768 -5805.73248 298.32942 DYNA PROP> 21.29760 -3751.65332 2094.99393 18.57149 1958.57477 DYNA INTERN> 651.56289 958.80958 0.00000 382.02853 313.95687 DYNA EXTERN> -1840.13217 -3704.45772 0.00000 -2567.50047 0.00000 DYNA PRESS> 0.00000 -1305.71651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1025800 2051.60000 -3770.22481 2035.50768 -5805.73248 298.32942 DYNA PROP> 21.29760 -3751.35115 2094.99393 18.87366 1958.57477 DYNA INTERN> 651.56289 958.80958 0.00000 382.02853 313.95687 DYNA EXTERN> -1840.13217 -3704.45772 0.00000 -2567.50047 0.00000 DYNA PRESS> 0.00000 -1305.71651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025800 UPDECI: Nonbond update at step 1025820 UPDECI: Nonbond update at step 1025840 UPDECI: Nonbond update at step 1025860 UPDECI: Nonbond update at step 1025880 DYNA> 1025900 2051.80000 -3773.62682 2083.62832 -5857.25514 305.38211 DYNA PROP> 20.80447 -3751.30108 2140.27952 22.32573 1313.83477 DYNA INTERN> 634.80131 932.60689 0.00000 371.24233 299.69302 DYNA EXTERN> -1808.35990 -3699.57125 0.00000 -2587.66753 0.00000 DYNA PRESS> 0.00000 -875.88984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1025900 UPDECI: Nonbond update at step 1025920 UPDECI: Nonbond update at step 1025940 UPDECI: Nonbond update at step 1025960 UPDECI: Nonbond update at step 1025980 DYNA> 1026000 2052.00000 -3771.23984 2057.95278 -5829.19263 301.61903 DYNA PROP> 21.14038 -3751.83000 2116.90101 19.40984 2749.80925 DYNA INTERN> 667.22768 944.06812 0.00000 375.52439 306.82475 DYNA EXTERN> -1815.52092 -3721.90761 0.00000 -2585.40903 0.00000 DYNA PRESS> 0.00000 -1833.20617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2052.00000 -3771.10832 2039.62957 -5810.73789 298.93353 AVER PROP> 21.34668 -3751.40657 2098.73504 19.70176 2054.41503 AVER INTERN> 669.17895 940.17921 0.00000 375.79801 304.85072 AVER EXTERN> -1828.70406 -3709.53890 0.00000 -2562.50181 0.00000 AVER PRESS> 0.00000 -1369.61002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2052.00000 1.14068 24.54716 25.05203 3.59770 FLUC PROP> 0.20686 0.56227 23.93452 1.08374 865.41208 FLUC INTERN> 17.07780 19.44394 0.00000 13.13595 11.78796 FLUC EXTERN> 18.14561 16.33396 0.00000 13.92233 0.00000 FLUC PRESS> 0.00000 576.94139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.31362181E-04 -5.31362181E-04 E AT STEP 0 : -3751.1406 -3751.1406 CORR. COEFFICIENT : -0.27280695 -0.27280695 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1026000 2052.00000 -3771.23984 2057.95278 -5829.19263 301.61903 DYNA PROP> 21.14038 -3754.62633 2116.90101 16.61352 2749.80925 DYNA INTERN> 667.22768 944.06812 0.00000 375.52439 306.82475 DYNA EXTERN> -1815.52092 -3721.90761 0.00000 -2585.40903 0.00000 DYNA PRESS> 0.00000 -1833.20617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026000 UPDECI: Nonbond update at step 1026020 UPDECI: Nonbond update at step 1026040 UPDECI: Nonbond update at step 1026060 UPDECI: Nonbond update at step 1026080 DYNA> 1026100 2052.20000 -3771.02681 2017.41970 -5788.44651 295.67840 DYNA PROP> 21.17411 -3751.02229 2076.03239 20.00452 1495.08115 DYNA INTERN> 643.92154 960.86259 0.00000 387.37147 292.10374 DYNA EXTERN> -1814.54023 -3685.71503 0.00000 -2572.45059 0.00000 DYNA PRESS> 0.00000 -996.72077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026100 UPDECI: Nonbond update at step 1026120 UPDECI: Nonbond update at step 1026140 UPDECI: Nonbond update at step 1026160 UPDECI: Nonbond update at step 1026180 DYNA> 1026200 2052.40000 -3770.75131 2060.96155 -5831.71286 302.06000 DYNA PROP> 21.38557 -3750.89004 2119.75714 19.86127 2767.07253 DYNA INTERN> 671.51491 931.61572 0.00000 389.03801 301.66269 DYNA EXTERN> -1825.27458 -3729.42369 0.00000 -2570.84592 0.00000 DYNA PRESS> 0.00000 -1844.71502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1026200 2052.40000 -3770.75131 2060.96155 -5831.71286 302.06000 DYNA PROP> 21.38557 -3751.35375 2119.75714 19.39756 2767.07253 DYNA INTERN> 671.51491 931.61572 0.00000 389.03801 301.66269 DYNA EXTERN> -1825.27458 -3729.42369 0.00000 -2570.84592 0.00000 DYNA PRESS> 0.00000 -1844.71502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026200 UPDECI: Nonbond update at step 1026220 UPDECI: Nonbond update at step 1026240 UPDECI: Nonbond update at step 1026260 UPDECI: Nonbond update at step 1026280 DYNA> 1026300 2052.60000 -3769.64962 2037.90650 -5807.55613 298.68100 DYNA PROP> 21.31942 -3751.44951 2097.96696 18.20011 1981.62999 DYNA INTERN> 671.68732 960.10035 0.00000 364.96432 318.41342 DYNA EXTERN> -1815.80721 -3747.50026 0.00000 -2559.41408 0.00000 DYNA PRESS> 0.00000 -1321.08666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026300 UPDECI: Nonbond update at step 1026320 UPDECI: Nonbond update at step 1026340 UPDECI: Nonbond update at step 1026360 UPDECI: Nonbond update at step 1026380 DYNA> 1026400 2052.80000 -3771.54483 2041.14082 -5812.68566 299.15503 DYNA PROP> 21.25490 -3751.04830 2098.82762 20.49653 1369.71262 DYNA INTERN> 672.84359 942.04515 0.00000 356.85530 303.96654 DYNA EXTERN> -1798.50873 -3726.76646 0.00000 -2563.12104 0.00000 DYNA PRESS> 0.00000 -913.14175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1026400 2052.80000 -3771.54483 2041.14082 -5812.68566 299.15503 DYNA PROP> 21.25490 -3750.99751 2098.82762 20.54732 1369.71262 DYNA INTERN> 672.84359 942.04515 0.00000 356.85530 303.96654 DYNA EXTERN> -1798.50873 -3726.76646 0.00000 -2563.12104 0.00000 DYNA PRESS> 0.00000 -913.14175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026400 UPDECI: Nonbond update at step 1026420 UPDECI: Nonbond update at step 1026440 UPDECI: Nonbond update at step 1026460 UPDECI: Nonbond update at step 1026480 DYNA> 1026500 2053.00000 -3770.51189 2048.26529 -5818.77718 300.19921 DYNA PROP> 21.03469 -3750.62676 2106.33507 19.88513 1080.52792 DYNA INTERN> 645.08299 942.91825 0.00000 385.51825 317.59418 DYNA EXTERN> -1817.48151 -3729.20299 0.00000 -2563.20635 0.00000 DYNA PRESS> 0.00000 -720.35195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026500 UPDECI: Nonbond update at step 1026520 UPDECI: Nonbond update at step 1026540 UPDECI: Nonbond update at step 1026560 UPDECI: Nonbond update at step 1026580 DYNA> 1026600 2053.20000 -3768.85691 2050.12483 -5818.98174 300.47175 DYNA PROP> 21.50402 -3750.49874 2109.72568 18.35818 2346.87754 DYNA INTERN> 676.22254 943.95616 0.00000 376.17102 323.56259 DYNA EXTERN> -1835.28323 -3745.02899 0.00000 -2558.58183 0.00000 DYNA PRESS> 0.00000 -1564.58503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1026600 2053.20000 -3768.85691 2050.12483 -5818.98174 300.47175 DYNA PROP> 21.50402 -3745.74161 2109.72568 23.11530 2346.87754 DYNA INTERN> 676.22254 943.95616 0.00000 376.17102 323.56259 DYNA EXTERN> -1835.28323 -3745.02899 0.00000 -2558.58183 0.00000 DYNA PRESS> 0.00000 -1564.58503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026600 UPDECI: Nonbond update at step 1026620 UPDECI: Nonbond update at step 1026640 UPDECI: Nonbond update at step 1026660 UPDECI: Nonbond update at step 1026680 DYNA> 1026700 2053.40000 -3769.95361 2051.30410 -5821.25771 300.64458 DYNA PROP> 21.14740 -3749.16107 2109.01231 20.79254 2690.02712 DYNA INTERN> 692.70908 921.63217 0.00000 387.46657 299.27358 DYNA EXTERN> -1836.17253 -3734.62878 0.00000 -2551.53779 0.00000 DYNA PRESS> 0.00000 -1793.35142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026700 UPDECI: Nonbond update at step 1026720 UPDECI: Nonbond update at step 1026740 UPDECI: Nonbond update at step 1026760 UPDECI: Nonbond update at step 1026780 DYNA> 1026800 2053.60000 -3768.83572 2046.14572 -5814.98145 299.88856 DYNA PROP> 21.17262 -3748.80489 2104.79377 20.03083 944.65083 DYNA INTERN> 665.44988 945.96082 0.00000 359.94090 321.36213 DYNA EXTERN> -1808.63526 -3733.43679 0.00000 -2565.62312 0.00000 DYNA PRESS> 0.00000 -629.76722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1026800 2053.60000 -3768.83572 2046.14572 -5814.98145 299.88856 DYNA PROP> 21.17262 -3748.99911 2104.79377 19.83661 944.65083 DYNA INTERN> 665.44988 945.96082 0.00000 359.94090 321.36213 DYNA EXTERN> -1808.63526 -3733.43679 0.00000 -2565.62312 0.00000 DYNA PRESS> 0.00000 -629.76722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026800 UPDECI: Nonbond update at step 1026820 UPDECI: Nonbond update at step 1026840 UPDECI: Nonbond update at step 1026860 UPDECI: Nonbond update at step 1026880 DYNA> 1026900 2053.80000 -3767.57416 2041.82312 -5809.39728 299.25503 DYNA PROP> 21.48111 -3749.06790 2101.72233 18.50626 3610.08252 DYNA INTERN> 703.73111 927.35241 0.00000 384.19145 283.36404 DYNA EXTERN> -1811.56259 -3728.06998 0.00000 -2568.40371 0.00000 DYNA PRESS> 0.00000 -2406.72168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1026900 UPDECI: Nonbond update at step 1026920 UPDECI: Nonbond update at step 1026940 UPDECI: Nonbond update at step 1026960 UPDECI: Nonbond update at step 1026980 DYNA> 1027000 2054.00000 -3768.97036 2049.14953 -5818.11989 300.32881 DYNA PROP> 21.23280 -3748.46366 2107.63098 20.50670 1212.68615 DYNA INTERN> 656.33170 925.64188 0.00000 368.13205 319.82576 DYNA EXTERN> -1826.26685 -3710.63197 0.00000 -2551.15247 0.00000 DYNA PRESS> 0.00000 -808.45743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2054.00000 -3769.89734 2039.96841 -5809.86575 298.98319 AVER PROP> 21.28281 -3750.26841 2098.85737 19.62893 2143.44673 AVER INTERN> 669.06880 942.88537 0.00000 377.71389 309.94559 AVER EXTERN> -1820.19852 -3724.15736 0.00000 -2565.12352 0.00000 AVER PRESS> 0.00000 -1428.96449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2054.00000 1.46101 25.10046 25.78704 3.67879 FLUC PROP> 0.21600 0.98505 24.44871 1.20782 672.95979 FLUC INTERN> 17.38677 20.57339 0.00000 15.10222 13.41552 FLUC EXTERN> 21.79095 15.93659 0.00000 7.32256 0.00000 FLUC PRESS> 0.00000 448.63986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04182432E-03 3.04182432E-03 E AT STEP 0 : -3751.7908 -3751.7908 CORR. COEFFICIENT : 0.89142807 0.89142807 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1027000 2054.00000 -3768.97036 2049.14953 -5818.11989 300.32881 DYNA PROP> 21.23280 -3752.88611 2107.63098 16.08424 1212.68615 DYNA INTERN> 656.33170 925.64188 0.00000 368.13205 319.82576 DYNA EXTERN> -1826.26685 -3710.63197 0.00000 -2551.15247 0.00000 DYNA PRESS> 0.00000 -808.45743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027000 UPDECI: Nonbond update at step 1027020 UPDECI: Nonbond update at step 1027040 UPDECI: Nonbond update at step 1027060 UPDECI: Nonbond update at step 1027080 DYNA> 1027100 2054.20000 -3765.28911 2017.24715 -5782.53626 295.65311 DYNA PROP> 21.84738 -3748.44382 2079.28386 16.84528 2493.82658 DYNA INTERN> 708.48859 962.16908 0.00000 368.62524 315.61765 DYNA EXTERN> -1836.19137 -3749.80811 0.00000 -2551.43734 0.00000 DYNA PRESS> 0.00000 -1662.55105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027100 UPDECI: Nonbond update at step 1027120 UPDECI: Nonbond update at step 1027140 UPDECI: Nonbond update at step 1027160 UPDECI: Nonbond update at step 1027180 DYNA> 1027200 2054.40000 -3768.23852 2028.11214 -5796.35066 297.24551 DYNA PROP> 21.49833 -3748.44692 2087.99116 19.79161 1916.42941 DYNA INTERN> 668.16920 957.35193 0.00000 362.34447 317.62685 DYNA EXTERN> -1840.94814 -3709.96214 0.00000 -2550.93284 0.00000 DYNA PRESS> 0.00000 -1277.61960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1027200 2054.40000 -3768.23852 2028.11214 -5796.35066 297.24551 DYNA PROP> 21.49833 -3745.39912 2087.99116 22.83941 1916.42941 DYNA INTERN> 668.16920 957.35193 0.00000 362.34447 317.62685 DYNA EXTERN> -1840.94814 -3709.96214 0.00000 -2550.93284 0.00000 DYNA PRESS> 0.00000 -1277.61960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027200 UPDECI: Nonbond update at step 1027220 UPDECI: Nonbond update at step 1027240 UPDECI: Nonbond update at step 1027260 UPDECI: Nonbond update at step 1027280 DYNA> 1027300 2054.60000 -3770.28891 2058.37805 -5828.66696 301.68136 DYNA PROP> 21.16442 -3748.78994 2116.62655 21.49897 2060.73126 DYNA INTERN> 649.74445 932.13123 0.00000 370.38013 303.84560 DYNA EXTERN> -1821.03435 -3713.72719 0.00000 -2550.00683 0.00000 DYNA PRESS> 0.00000 -1373.82084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027300 UPDECI: Nonbond update at step 1027320 UPDECI: Nonbond update at step 1027340 UPDECI: Nonbond update at step 1027360 UPDECI: Nonbond update at step 1027380 DYNA> 1027400 2054.80000 -3767.99125 2035.94171 -5803.93295 298.39303 DYNA PROP> 21.46225 -3749.22826 2096.10575 18.76298 927.32482 DYNA INTERN> 671.96366 939.32288 0.00000 378.02130 301.01108 DYNA EXTERN> -1834.98492 -3698.46074 0.00000 -2560.80622 0.00000 DYNA PRESS> 0.00000 -618.21654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1027400 2054.80000 -3767.99125 2035.94171 -5803.93295 298.39303 DYNA PROP> 21.46225 -3741.81055 2096.10575 26.18070 927.32482 DYNA INTERN> 671.96366 939.32288 0.00000 378.02130 301.01108 DYNA EXTERN> -1834.98492 -3698.46074 0.00000 -2560.80622 0.00000 DYNA PRESS> 0.00000 -618.21654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027400 UPDECI: Nonbond update at step 1027420 UPDECI: Nonbond update at step 1027440 UPDECI: Nonbond update at step 1027460 UPDECI: Nonbond update at step 1027480 DYNA> 1027500 2055.00000 -3767.68530 2015.56512 -5783.25042 295.40658 DYNA PROP> 21.52972 -3749.15630 2076.47208 18.52900 3635.75518 DYNA INTERN> 675.84003 971.31997 0.00000 377.11540 290.87364 DYNA EXTERN> -1817.97490 -3714.09290 0.00000 -2566.33165 0.00000 DYNA PRESS> 0.00000 -2423.83678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027500 UPDECI: Nonbond update at step 1027520 UPDECI: Nonbond update at step 1027540 UPDECI: Nonbond update at step 1027560 UPDECI: Nonbond update at step 1027580 DYNA> 1027600 2055.20000 -3767.99304 2038.17021 -5806.16325 298.71965 DYNA PROP> 21.39818 -3748.21839 2097.98292 19.77465 912.57086 DYNA INTERN> 682.94350 912.18774 0.00000 401.90101 308.15190 DYNA EXTERN> -1845.41625 -3709.32182 0.00000 -2556.60934 0.00000 DYNA PRESS> 0.00000 -608.38057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1027600 2055.20000 -3767.99304 2038.17021 -5806.16325 298.71965 DYNA PROP> 21.39818 -3752.54966 2097.98292 15.44338 912.57086 DYNA INTERN> 682.94350 912.18774 0.00000 401.90101 308.15190 DYNA EXTERN> -1845.41625 -3709.32182 0.00000 -2556.60934 0.00000 DYNA PRESS> 0.00000 -608.38057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027600 UPDECI: Nonbond update at step 1027620 UPDECI: Nonbond update at step 1027640 UPDECI: Nonbond update at step 1027660 UPDECI: Nonbond update at step 1027680 DYNA> 1027700 2055.40000 -3768.77698 2062.77749 -5831.55447 302.32616 DYNA PROP> 21.16627 -3748.28163 2120.98635 20.49535 2438.87942 DYNA INTERN> 668.36960 922.10076 0.00000 403.65688 312.08966 DYNA EXTERN> -1880.85342 -3708.90044 0.00000 -2548.01751 0.00000 DYNA PRESS> 0.00000 -1625.91961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027700 UPDECI: Nonbond update at step 1027720 UPDECI: Nonbond update at step 1027740 UPDECI: Nonbond update at step 1027760 UPDECI: Nonbond update at step 1027780 DYNA> 1027800 2055.60000 -3766.54224 2050.18976 -5816.73200 300.48126 DYNA PROP> 21.51111 -3748.06169 2110.76143 18.48054 1553.40314 DYNA INTERN> 672.51307 926.51666 0.00000 371.84795 324.42670 DYNA EXTERN> -1830.68194 -3731.52945 0.00000 -2549.82499 0.00000 DYNA PRESS> 0.00000 -1035.60209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1027800 2055.60000 -3766.54224 2050.18976 -5816.73200 300.48126 DYNA PROP> 21.51111 -3746.69959 2110.76143 19.84264 1553.40314 DYNA INTERN> 672.51307 926.51666 0.00000 371.84795 324.42670 DYNA EXTERN> -1830.68194 -3731.52945 0.00000 -2549.82499 0.00000 DYNA PRESS> 0.00000 -1035.60209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027800 UPDECI: Nonbond update at step 1027820 UPDECI: Nonbond update at step 1027840 UPDECI: Nonbond update at step 1027860 UPDECI: Nonbond update at step 1027880 DYNA> 1027900 2055.80000 -3769.76437 2048.48921 -5818.25358 300.23203 DYNA PROP> 21.16828 -3748.24844 2106.73886 21.51594 2420.94302 DYNA INTERN> 650.78473 940.56846 0.00000 395.95716 281.37706 DYNA EXTERN> -1810.75738 -3727.16446 0.00000 -2549.01916 0.00000 DYNA PRESS> 0.00000 -1613.96201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1027900 UPDECI: Nonbond update at step 1027920 UPDECI: Nonbond update at step 1027940 UPDECI: Nonbond update at step 1027960 UPDECI: Nonbond update at step 1027980 DYNA> 1028000 2056.00000 -3765.39296 2026.10923 -5791.50219 296.95196 DYNA PROP> 21.87177 -3748.01755 2088.49592 17.37542 1359.02117 DYNA INTERN> 669.95361 955.93690 0.00000 376.20203 317.19286 DYNA EXTERN> -1824.70058 -3743.46886 0.00000 -2542.61816 0.00000 DYNA PRESS> 0.00000 -906.01411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2056.00000 -3768.43513 2041.56065 -5809.99579 299.21656 AVER PROP> 21.40628 -3748.57210 2101.15531 19.86304 2049.90026 AVER INTERN> 674.80804 934.65557 0.00000 379.72741 308.89312 AVER EXTERN> -1835.63551 -3718.61115 0.00000 -2553.83326 0.00000 AVER PRESS> 0.00000 -1366.60018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2056.00000 1.17357 24.02580 24.72461 3.52129 FLUC PROP> 0.21203 0.44627 23.32277 1.19423 755.83631 FLUC INTERN> 17.88927 20.17516 0.00000 12.36078 12.96221 FLUC EXTERN> 18.56769 14.69038 0.00000 6.38966 0.00000 FLUC PRESS> 0.00000 503.89087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.17753922E-04 6.17753922E-04 E AT STEP 0 : -3748.8813 -3748.8813 CORR. COEFFICIENT : 0.39959795 0.39959795 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1028000 2056.00000 -3765.39296 2026.10923 -5791.50219 296.95196 DYNA PROP> 21.87177 -3746.07055 2088.49592 19.32242 1359.02117 DYNA INTERN> 669.95361 955.93690 0.00000 376.20203 317.19286 DYNA EXTERN> -1824.70058 -3743.46886 0.00000 -2542.61816 0.00000 DYNA PRESS> 0.00000 -906.01411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028000 UPDECI: Nonbond update at step 1028020 UPDECI: Nonbond update at step 1028040 UPDECI: Nonbond update at step 1028060 UPDECI: Nonbond update at step 1028080 DYNA> 1028100 2056.20000 -3769.06994 2075.06638 -5844.13633 304.12725 DYNA PROP> 21.17894 -3747.54678 2133.65323 21.52316 1294.40024 DYNA INTERN> 689.73788 903.44672 0.00000 395.91117 301.42436 DYNA EXTERN> -1839.17435 -3751.51965 0.00000 -2543.96245 0.00000 DYNA PRESS> 0.00000 -862.93350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028100 UPDECI: Nonbond update at step 1028120 UPDECI: Nonbond update at step 1028140 UPDECI: Nonbond update at step 1028160 UPDECI: Nonbond update at step 1028180 DYNA> 1028200 2056.40000 -3767.06215 1993.19831 -5760.26046 292.12844 DYNA PROP> 21.85159 -3747.65892 2054.06122 19.40323 2148.52857 DYNA INTERN> 738.61184 946.18355 0.00000 375.74920 281.76310 DYNA EXTERN> -1816.54363 -3734.68653 0.00000 -2551.33800 0.00000 DYNA PRESS> 0.00000 -1432.35238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1028200 2056.40000 -3767.06215 1993.19831 -5760.26046 292.12844 DYNA PROP> 21.85159 -3743.41972 2054.06122 23.64243 2148.52857 DYNA INTERN> 738.61184 946.18355 0.00000 375.74920 281.76310 DYNA EXTERN> -1816.54363 -3734.68653 0.00000 -2551.33800 0.00000 DYNA PRESS> 0.00000 -1432.35238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028200 UPDECI: Nonbond update at step 1028220 UPDECI: Nonbond update at step 1028240 UPDECI: Nonbond update at step 1028260 UPDECI: Nonbond update at step 1028280 DYNA> 1028300 2056.60000 -3768.70212 2024.38083 -5793.08294 296.69864 DYNA PROP> 21.95373 -3749.61287 2086.18816 19.08924 1842.45130 DYNA INTERN> 692.50329 929.27790 0.00000 374.77529 302.93434 DYNA EXTERN> -1821.89039 -3705.61198 0.00000 -2565.07139 0.00000 DYNA PRESS> 0.00000 -1228.30086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028300 UPDECI: Nonbond update at step 1028320 UPDECI: Nonbond update at step 1028340 UPDECI: Nonbond update at step 1028360 UPDECI: Nonbond update at step 1028380 DYNA> 1028400 2056.80000 -3769.29587 2010.36089 -5779.65676 294.64384 DYNA PROP> 21.80465 -3749.67268 2071.56335 19.62319 2312.29085 DYNA INTERN> 688.84061 919.89285 0.00000 382.27319 312.73196 DYNA EXTERN> -1802.90585 -3698.78564 0.00000 -2581.70389 0.00000 DYNA PRESS> 0.00000 -1541.52723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1028400 2056.80000 -3769.29587 2010.36089 -5779.65676 294.64384 DYNA PROP> 21.80465 -3747.53135 2071.56335 21.76452 2312.29085 DYNA INTERN> 688.84061 919.89285 0.00000 382.27319 312.73196 DYNA EXTERN> -1802.90585 -3698.78564 0.00000 -2581.70389 0.00000 DYNA PRESS> 0.00000 -1541.52723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028400 UPDECI: Nonbond update at step 1028420 UPDECI: Nonbond update at step 1028440 UPDECI: Nonbond update at step 1028460 UPDECI: Nonbond update at step 1028480 DYNA> 1028500 2057.00000 -3771.37609 2066.17275 -5837.54884 302.82377 DYNA PROP> 21.61924 -3749.46642 2125.84294 21.90967 3556.09521 DYNA INTERN> 680.51774 915.84346 0.00000 346.96122 288.46356 DYNA EXTERN> -1817.94237 -3677.54080 0.00000 -2573.85166 0.00000 DYNA PRESS> 0.00000 -2370.73014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028500 UPDECI: Nonbond update at step 1028520 UPDECI: Nonbond update at step 1028540 UPDECI: Nonbond update at step 1028560 UPDECI: Nonbond update at step 1028580 DYNA> 1028600 2057.20000 -3770.08852 2051.13553 -5821.22405 300.61988 DYNA PROP> 21.74740 -3748.93725 2111.49974 21.15127 2278.59298 DYNA INTERN> 702.65353 904.46686 0.00000 367.06842 299.55333 DYNA EXTERN> -1804.45313 -3715.72763 0.00000 -2574.78543 0.00000 DYNA PRESS> 0.00000 -1519.06198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1028600 2057.20000 -3770.08852 2051.13553 -5821.22405 300.61988 DYNA PROP> 21.74740 -3740.43551 2111.49974 29.65301 2278.59298 DYNA INTERN> 702.65353 904.46686 0.00000 367.06842 299.55333 DYNA EXTERN> -1804.45313 -3715.72763 0.00000 -2574.78543 0.00000 DYNA PRESS> 0.00000 -1519.06198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028600 UPDECI: Nonbond update at step 1028620 UPDECI: Nonbond update at step 1028640 UPDECI: Nonbond update at step 1028660 UPDECI: Nonbond update at step 1028680 DYNA> 1028700 2057.40000 -3771.87803 2121.27965 -5893.15768 310.90039 DYNA PROP> 21.25070 -3747.94267 2179.28123 23.93536 1322.97051 DYNA INTERN> 655.95605 911.52886 0.00000 343.76713 305.97437 DYNA EXTERN> -1842.19157 -3710.55896 0.00000 -2557.63355 0.00000 DYNA PRESS> 0.00000 -881.98034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028700 UPDECI: Nonbond update at step 1028720 UPDECI: Nonbond update at step 1028740 UPDECI: Nonbond update at step 1028760 UPDECI: Nonbond update at step 1028780 DYNA> 1028800 2057.60000 -3768.63253 2061.70584 -5830.33837 302.16909 DYNA PROP> 21.78048 -3748.50838 2122.63183 20.12415 1320.98391 DYNA INTERN> 694.43058 919.74655 0.00000 347.09825 297.18244 DYNA EXTERN> -1836.24355 -3696.92746 0.00000 -2555.62517 0.00000 DYNA PRESS> 0.00000 -880.65594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1028800 2057.60000 -3768.63253 2061.70584 -5830.33837 302.16909 DYNA PROP> 21.78048 -3754.12680 2122.63183 14.50573 1320.98391 DYNA INTERN> 694.43058 919.74655 0.00000 347.09825 297.18244 DYNA EXTERN> -1836.24355 -3696.92746 0.00000 -2555.62517 0.00000 DYNA PRESS> 0.00000 -880.65594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028800 UPDECI: Nonbond update at step 1028820 UPDECI: Nonbond update at step 1028840 UPDECI: Nonbond update at step 1028860 UPDECI: Nonbond update at step 1028880 DYNA> 1028900 2057.80000 -3768.37130 2073.73583 -5842.10714 303.93224 DYNA PROP> 21.65929 -3748.68946 2134.62162 19.68184 2323.70178 DYNA INTERN> 706.76893 911.68779 0.00000 373.49594 292.97234 DYNA EXTERN> -1839.08021 -3722.74839 0.00000 -2565.20354 0.00000 DYNA PRESS> 0.00000 -1549.13452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1028900 UPDECI: Nonbond update at step 1028920 UPDECI: Nonbond update at step 1028940 UPDECI: Nonbond update at step 1028960 UPDECI: Nonbond update at step 1028980 DYNA> 1029000 2058.00000 -3769.34651 2040.96010 -5810.30661 299.12854 DYNA PROP> 21.25919 -3748.66745 2099.89048 20.67906 3382.85079 DYNA INTERN> 651.67824 951.56761 0.00000 374.12458 291.71318 DYNA EXTERN> -1833.70003 -3665.88537 0.00000 -2579.80481 0.00000 DYNA PRESS> 0.00000 -2255.23386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2058.00000 -3768.76532 2039.87502 -5808.64033 298.96951 AVER PROP> 21.65271 -3748.56390 2100.47218 20.20142 2132.29139 AVER INTERN> 681.82675 930.92914 0.00000 369.19515 302.55163 AVER EXTERN> -1818.83214 -3711.21786 0.00000 -2563.09300 0.00000 AVER PRESS> 0.00000 -1421.52760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2058.00000 1.43099 25.17367 25.77275 3.68952 FLUC PROP> 0.23164 0.78023 24.50795 1.25856 706.12383 FLUC INTERN> 17.35508 21.22800 0.00000 13.80637 11.25924 FLUC EXTERN> 17.07475 25.16689 0.00000 12.91071 0.00000 FLUC PRESS> 0.00000 470.74922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.81186722E-04 -3.81186722E-04 E AT STEP 0 : -3748.3731 -3748.3731 CORR. COEFFICIENT : -0.14103446 -0.14103446 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1029000 2058.00000 -3769.34651 2040.96010 -5810.30661 299.12854 DYNA PROP> 21.25919 -3751.48978 2099.89048 17.85673 3382.85079 DYNA INTERN> 651.67824 951.56761 0.00000 374.12458 291.71318 DYNA EXTERN> -1833.70003 -3665.88537 0.00000 -2579.80481 0.00000 DYNA PRESS> 0.00000 -2255.23386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029000 UPDECI: Nonbond update at step 1029020 UPDECI: Nonbond update at step 1029040 UPDECI: Nonbond update at step 1029060 UPDECI: Nonbond update at step 1029080 DYNA> 1029100 2058.20000 -3769.62095 2066.40814 -5836.02908 302.85827 DYNA PROP> 21.33434 -3748.62003 2125.31573 21.00092 1328.09319 DYNA INTERN> 646.58059 927.07928 0.00000 381.99030 300.01565 DYNA EXTERN> -1816.21041 -3697.25922 0.00000 -2578.22527 0.00000 DYNA PRESS> 0.00000 -885.39546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029100 UPDECI: Nonbond update at step 1029120 UPDECI: Nonbond update at step 1029140 UPDECI: Nonbond update at step 1029160 UPDECI: Nonbond update at step 1029180 DYNA> 1029200 2058.40000 -3767.55687 2028.31935 -5795.87622 297.27588 DYNA PROP> 21.58385 -3748.28933 2089.16293 19.26754 2068.09364 DYNA INTERN> 685.26937 932.50193 0.00000 392.06858 288.22310 DYNA EXTERN> -1796.91197 -3738.47892 0.00000 -2558.54831 0.00000 DYNA PRESS> 0.00000 -1378.72910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1029200 2058.40000 -3767.55687 2028.31935 -5795.87622 297.27588 DYNA PROP> 21.58385 -3754.19347 2089.16293 13.36340 2068.09364 DYNA INTERN> 685.26937 932.50193 0.00000 392.06858 288.22310 DYNA EXTERN> -1796.91197 -3738.47892 0.00000 -2558.54831 0.00000 DYNA PRESS> 0.00000 -1378.72910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029200 UPDECI: Nonbond update at step 1029220 UPDECI: Nonbond update at step 1029240 UPDECI: Nonbond update at step 1029260 UPDECI: Nonbond update at step 1029280 DYNA> 1029300 2058.60000 -3769.40870 2064.75733 -5834.16603 302.61632 DYNA PROP> 21.29274 -3748.32662 2123.90125 21.08209 2045.46106 DYNA INTERN> 656.98664 932.81015 0.00000 364.89854 327.79983 DYNA EXTERN> -1837.78373 -3711.69027 0.00000 -2567.18719 0.00000 DYNA PRESS> 0.00000 -1363.64070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029300 UPDECI: Nonbond update at step 1029320 UPDECI: Nonbond update at step 1029340 UPDECI: Nonbond update at step 1029360 UPDECI: Nonbond update at step 1029380 DYNA> 1029400 2058.80000 -3769.46902 2040.64892 -5810.11793 299.08293 DYNA PROP> 21.38453 -3748.67175 2100.00693 20.79727 1805.55638 DYNA INTERN> 669.38805 928.24137 0.00000 355.62504 309.82668 DYNA EXTERN> -1800.28026 -3698.99218 0.00000 -2573.92665 0.00000 DYNA PRESS> 0.00000 -1203.70425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1029400 2058.80000 -3769.46902 2040.64892 -5810.11793 299.08293 DYNA PROP> 21.38453 -3751.19852 2100.00693 18.27050 1805.55638 DYNA INTERN> 669.38805 928.24137 0.00000 355.62504 309.82668 DYNA EXTERN> -1800.28026 -3698.99218 0.00000 -2573.92665 0.00000 DYNA PRESS> 0.00000 -1203.70425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029400 UPDECI: Nonbond update at step 1029420 UPDECI: Nonbond update at step 1029440 UPDECI: Nonbond update at step 1029460 UPDECI: Nonbond update at step 1029480 DYNA> 1029500 2059.00000 -3767.72023 2013.27752 -5780.99776 295.07131 DYNA PROP> 21.68262 -3748.52045 2074.00947 19.19979 1942.53414 DYNA INTERN> 661.20998 954.52150 0.00000 383.29715 317.93873 DYNA EXTERN> -1857.60874 -3665.56720 0.00000 -2574.78917 0.00000 DYNA PRESS> 0.00000 -1295.02276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029500 UPDECI: Nonbond update at step 1029520 UPDECI: Nonbond update at step 1029540 UPDECI: Nonbond update at step 1029560 UPDECI: Nonbond update at step 1029580 DYNA> 1029600 2059.20000 -3768.58178 2045.08402 -5813.66580 299.73295 DYNA PROP> 21.43944 -3748.54990 2104.58795 20.03188 2221.25434 DYNA INTERN> 659.39517 956.01631 0.00000 370.87283 295.30596 DYNA EXTERN> -1842.12469 -3680.83870 0.00000 -2572.29268 0.00000 DYNA PRESS> 0.00000 -1480.83623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1029600 2059.20000 -3768.58178 2045.08402 -5813.66580 299.73295 DYNA PROP> 21.43944 -3751.41399 2104.58795 17.16779 2221.25434 DYNA INTERN> 659.39517 956.01631 0.00000 370.87283 295.30596 DYNA EXTERN> -1842.12469 -3680.83870 0.00000 -2572.29268 0.00000 DYNA PRESS> 0.00000 -1480.83623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029600 UPDECI: Nonbond update at step 1029620 UPDECI: Nonbond update at step 1029640 UPDECI: Nonbond update at step 1029660 UPDECI: Nonbond update at step 1029680 DYNA> 1029700 2059.40000 -3766.72023 2041.61734 -5808.33757 299.22487 DYNA PROP> 21.70655 -3747.96912 2102.41344 18.75111 3147.00010 DYNA INTERN> 689.07919 936.59017 0.00000 402.66438 290.07457 DYNA EXTERN> -1816.05642 -3735.36266 0.00000 -2575.32681 0.00000 DYNA PRESS> 0.00000 -2098.00007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029700 UPDECI: Nonbond update at step 1029720 UPDECI: Nonbond update at step 1029740 UPDECI: Nonbond update at step 1029760 UPDECI: Nonbond update at step 1029780 DYNA> 1029800 2059.60000 -3768.21609 2032.76099 -5800.97709 297.92686 DYNA PROP> 21.46952 -3747.93840 2092.17957 20.27769 2973.47417 DYNA INTERN> 696.64249 886.77046 0.00000 380.26657 310.56029 DYNA EXTERN> -1796.14499 -3704.47865 0.00000 -2574.59325 0.00000 DYNA PRESS> 0.00000 -1982.31611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1029800 2059.60000 -3768.21609 2032.76099 -5800.97709 297.92686 DYNA PROP> 21.46952 -3747.54119 2092.17957 20.67490 2973.47417 DYNA INTERN> 696.64249 886.77046 0.00000 380.26657 310.56029 DYNA EXTERN> -1796.14499 -3704.47865 0.00000 -2574.59325 0.00000 DYNA PRESS> 0.00000 -1982.31611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029800 UPDECI: Nonbond update at step 1029820 UPDECI: Nonbond update at step 1029840 UPDECI: Nonbond update at step 1029860 UPDECI: Nonbond update at step 1029880 DYNA> 1029900 2059.80000 -3770.31169 2062.73616 -5833.04785 302.32010 DYNA PROP> 21.14753 -3747.67292 2120.72394 22.63876 1139.02067 DYNA INTERN> 646.96118 939.11463 0.00000 370.25138 293.42183 DYNA EXTERN> -1801.29017 -3693.24740 0.00000 -2588.25930 0.00000 DYNA PRESS> 0.00000 -759.34711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1029900 UPDECI: Nonbond update at step 1029920 UPDECI: Nonbond update at step 1029940 UPDECI: Nonbond update at step 1029960 UPDECI: Nonbond update at step 1029980 DYNA> 1030000 2060.00000 -3767.63076 2011.94769 -5779.57845 294.87640 DYNA PROP> 21.83948 -3748.14531 2073.12312 19.48546 1914.74557 DYNA INTERN> 712.52900 953.06638 0.00000 363.97340 288.92919 DYNA EXTERN> -1827.01911 -3678.76417 0.00000 -2592.29314 0.00000 DYNA PRESS> 0.00000 -1276.49705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2060.00000 -3768.25846 2037.54833 -5805.80679 298.62850 AVER PROP> 21.53673 -3748.25823 2097.54910 20.00023 2062.33283 AVER INTERN> 678.41178 931.85655 0.00000 378.02413 298.24831 AVER EXTERN> -1817.29701 -3700.34046 0.00000 -2574.71009 0.00000 AVER PRESS> 0.00000 -1374.88855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2060.00000 1.30505 25.46696 26.35053 3.73251 FLUC PROP> 0.25399 0.39546 24.66721 1.37751 739.22963 FLUC INTERN> 19.43231 21.21359 0.00000 12.47117 12.37082 FLUC EXTERN> 17.04096 20.10740 0.00000 7.94230 0.00000 FLUC PRESS> 0.00000 492.81975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.08915618E-04 8.08915618E-04 E AT STEP 0 : -3748.6631 -3748.6631 CORR. COEFFICIENT : 0.59048968 0.59048968 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1030000 2060.00000 -3767.63076 2011.94769 -5779.57845 294.87640 DYNA PROP> 21.83948 -3745.14100 2073.12312 22.48976 1914.74557 DYNA INTERN> 712.52900 953.06638 0.00000 363.97340 288.92919 DYNA EXTERN> -1827.01911 -3678.76417 0.00000 -2592.29314 0.00000 DYNA PRESS> 0.00000 -1276.49705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030000 UPDECI: Nonbond update at step 1030020 UPDECI: Nonbond update at step 1030040 UPDECI: Nonbond update at step 1030060 UPDECI: Nonbond update at step 1030080 DYNA> 1030100 2060.20000 -3770.50191 2043.27256 -5813.77446 299.46746 DYNA PROP> 21.46124 -3748.79615 2102.17072 21.70575 1841.59929 DYNA INTERN> 655.24891 962.25238 0.00000 377.85628 290.34415 DYNA EXTERN> -1814.54661 -3701.38513 0.00000 -2583.54443 0.00000 DYNA PRESS> 0.00000 -1227.73286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030100 UPDECI: Nonbond update at step 1030120 UPDECI: Nonbond update at step 1030140 UPDECI: Nonbond update at step 1030160 UPDECI: Nonbond update at step 1030180 DYNA> 1030200 2060.40000 -3770.82108 2050.05778 -5820.87887 300.46192 DYNA PROP> 21.40864 -3749.61657 2108.93820 21.20452 1968.42857 DYNA INTERN> 678.06054 891.53691 0.00000 393.74259 289.55019 DYNA EXTERN> -1810.27694 -3675.56430 0.00000 -2587.92785 0.00000 DYNA PRESS> 0.00000 -1312.28571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1030200 2060.40000 -3770.82108 2050.05778 -5820.87887 300.46192 DYNA PROP> 21.40864 -3755.19810 2108.93820 15.62298 1968.42857 DYNA INTERN> 678.06054 891.53691 0.00000 393.74259 289.55019 DYNA EXTERN> -1810.27694 -3675.56430 0.00000 -2587.92785 0.00000 DYNA PRESS> 0.00000 -1312.28571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030200 UPDECI: Nonbond update at step 1030220 UPDECI: Nonbond update at step 1030240 UPDECI: Nonbond update at step 1030260 UPDECI: Nonbond update at step 1030280 DYNA> 1030300 2060.60000 -3770.16476 2035.31552 -5805.48028 298.30126 DYNA PROP> 21.54694 -3750.06276 2095.21875 20.10199 2247.30273 DYNA INTERN> 683.43630 947.57096 0.00000 378.87826 283.13150 DYNA EXTERN> -1798.97879 -3698.22462 0.00000 -2601.29388 0.00000 DYNA PRESS> 0.00000 -1498.20182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030300 UPDECI: Nonbond update at step 1030320 UPDECI: Nonbond update at step 1030340 UPDECI: Nonbond update at step 1030360 UPDECI: Nonbond update at step 1030380 DYNA> 1030400 2060.80000 -3768.75443 2036.09492 -5804.84935 298.41549 DYNA PROP> 21.59782 -3748.82493 2095.86712 19.92950 2994.20051 DYNA INTERN> 671.83836 946.59666 0.00000 377.70509 309.40838 DYNA EXTERN> -1856.35151 -3668.06223 0.00000 -2585.98410 0.00000 DYNA PRESS> 0.00000 -1996.13367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1030400 2060.80000 -3768.75443 2036.09492 -5804.84935 298.41549 DYNA PROP> 21.59782 -3746.47854 2095.86712 22.27589 2994.20051 DYNA INTERN> 671.83836 946.59666 0.00000 377.70509 309.40838 DYNA EXTERN> -1856.35151 -3668.06223 0.00000 -2585.98410 0.00000 DYNA PRESS> 0.00000 -1996.13367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030400 UPDECI: Nonbond update at step 1030420 UPDECI: Nonbond update at step 1030440 UPDECI: Nonbond update at step 1030460 UPDECI: Nonbond update at step 1030480 DYNA> 1030500 2061.00000 -3768.33825 2039.67024 -5808.00849 298.93950 DYNA PROP> 21.58234 -3749.09734 2100.12843 19.24091 2486.71509 DYNA INTERN> 673.95146 963.21974 0.00000 378.56722 288.59160 DYNA EXTERN> -1808.58762 -3717.05824 0.00000 -2586.69264 0.00000 DYNA PRESS> 0.00000 -1657.81006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030500 UPDECI: Nonbond update at step 1030520 UPDECI: Nonbond update at step 1030540 UPDECI: Nonbond update at step 1030560 UPDECI: Nonbond update at step 1030580 DYNA> 1030600 2061.20000 -3770.47220 2058.32241 -5828.79461 301.67321 DYNA PROP> 21.54506 -3749.23156 2117.31437 21.24064 2984.42324 DYNA INTERN> 683.91877 918.49690 0.00000 348.85220 297.66412 DYNA EXTERN> -1804.37952 -3681.77116 0.00000 -2591.57593 0.00000 DYNA PRESS> 0.00000 -1989.61549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1030600 2061.20000 -3770.47220 2058.32241 -5828.79461 301.67321 DYNA PROP> 21.54506 -3747.37810 2117.31437 23.09410 2984.42324 DYNA INTERN> 683.91877 918.49690 0.00000 348.85220 297.66412 DYNA EXTERN> -1804.37952 -3681.77116 0.00000 -2591.57593 0.00000 DYNA PRESS> 0.00000 -1989.61549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030600 UPDECI: Nonbond update at step 1030620 UPDECI: Nonbond update at step 1030640 UPDECI: Nonbond update at step 1030660 UPDECI: Nonbond update at step 1030680 DYNA> 1030700 2061.40000 -3770.99149 2046.42602 -5817.41751 299.92964 DYNA PROP> 20.99839 -3748.36695 2103.57755 22.62454 2138.31267 DYNA INTERN> 641.68803 949.32466 0.00000 360.51831 307.05188 DYNA EXTERN> -1802.71832 -3697.53810 0.00000 -2575.74397 0.00000 DYNA PRESS> 0.00000 -1425.54178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030700 UPDECI: Nonbond update at step 1030720 UPDECI: Nonbond update at step 1030740 UPDECI: Nonbond update at step 1030760 UPDECI: Nonbond update at step 1030780 DYNA> 1030800 2061.60000 -3767.87597 2049.83545 -5817.71142 300.42933 DYNA PROP> 21.26902 -3747.18940 2108.03026 20.68657 927.59745 DYNA INTERN> 662.56289 944.86052 0.00000 367.23208 296.73989 DYNA EXTERN> -1789.72511 -3738.90555 0.00000 -2560.47613 0.00000 DYNA PRESS> 0.00000 -618.39830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1030800 2061.60000 -3767.87597 2049.83545 -5817.71142 300.42933 DYNA PROP> 21.26902 -3753.26353 2108.03026 14.61244 927.59745 DYNA INTERN> 662.56289 944.86052 0.00000 367.23208 296.73989 DYNA EXTERN> -1789.72511 -3738.90555 0.00000 -2560.47613 0.00000 DYNA PRESS> 0.00000 -618.39830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030800 UPDECI: Nonbond update at step 1030820 UPDECI: Nonbond update at step 1030840 UPDECI: Nonbond update at step 1030860 UPDECI: Nonbond update at step 1030880 DYNA> 1030900 2061.80000 -3767.37819 2058.93524 -5826.31344 301.76302 DYNA PROP> 21.18007 -3746.66010 2116.94205 20.71810 2395.17722 DYNA INTERN> 664.67926 911.13656 0.00000 376.66085 309.00064 DYNA EXTERN> -1827.36298 -3693.63794 0.00000 -2566.78983 0.00000 DYNA PRESS> 0.00000 -1596.78481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1030900 UPDECI: Nonbond update at step 1030920 UPDECI: Nonbond update at step 1030940 UPDECI: Nonbond update at step 1030960 UPDECI: Nonbond update at step 1030980 DYNA> 1031000 2062.00000 -3766.25886 2027.14324 -5793.40209 297.10350 DYNA PROP> 21.21515 -3745.04882 2084.92988 21.21004 672.50800 DYNA INTERN> 661.13089 983.27017 0.00000 364.81814 287.24678 DYNA EXTERN> -1812.05867 -3726.95610 0.00000 -2550.85330 0.00000 DYNA PRESS> 0.00000 -448.33867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2062.00000 -3768.36723 2037.01497 -5805.38221 298.55033 AVER PROP> 21.52760 -3748.44692 2096.77208 19.92032 2157.89654 AVER INTERN> 680.91933 940.71565 0.00000 370.02452 296.33146 AVER EXTERN> -1810.30095 -3701.85102 0.00000 -2581.22120 0.00000 AVER PRESS> 0.00000 -1438.59769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2062.00000 1.81630 24.66120 25.13524 3.61441 FLUC PROP> 0.24818 1.23959 23.79650 1.32510 685.16655 FLUC INTERN> 17.83700 21.05874 0.00000 12.13500 12.76396 FLUC EXTERN> 21.25111 20.33418 0.00000 11.80386 0.00000 FLUC PRESS> 0.00000 456.77770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.24777179E-03 3.24777179E-03 E AT STEP 0 : -3750.0724 -3750.0724 CORR. COEFFICIENT : 0.75633899 0.75633899 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1031000 2062.00000 -3766.25886 2027.14324 -5793.40209 297.10350 DYNA PROP> 21.21515 -3743.07707 2084.92988 23.18178 672.50800 DYNA INTERN> 661.13089 983.27017 0.00000 364.81814 287.24678 DYNA EXTERN> -1812.05867 -3726.95610 0.00000 -2550.85330 0.00000 DYNA PRESS> 0.00000 -448.33867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031000 UPDECI: Nonbond update at step 1031020 UPDECI: Nonbond update at step 1031040 UPDECI: Nonbond update at step 1031060 UPDECI: Nonbond update at step 1031080 DYNA> 1031100 2062.20000 -3763.55742 2028.65206 -5792.20948 297.32464 DYNA PROP> 21.63517 -3745.25453 2088.76141 18.30289 571.31262 DYNA INTERN> 688.09968 927.28761 0.00000 374.25793 304.78981 DYNA EXTERN> -1829.47384 -3710.99438 0.00000 -2546.17630 0.00000 DYNA PRESS> 0.00000 -380.87508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031100 UPDECI: Nonbond update at step 1031120 UPDECI: Nonbond update at step 1031140 UPDECI: Nonbond update at step 1031160 UPDECI: Nonbond update at step 1031180 DYNA> 1031200 2062.40000 -3764.25977 2029.93895 -5794.19872 297.51325 DYNA PROP> 21.43612 -3744.98677 2089.34722 19.27300 2455.68973 DYNA INTERN> 661.79203 962.21095 0.00000 385.15172 296.70654 DYNA EXTERN> -1858.98726 -3686.18146 0.00000 -2554.89124 0.00000 DYNA PRESS> 0.00000 -1637.12649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1031200 2062.40000 -3764.25977 2029.93895 -5794.19872 297.51325 DYNA PROP> 21.43612 -3745.79759 2089.34722 18.46218 2455.68973 DYNA INTERN> 661.79203 962.21095 0.00000 385.15172 296.70654 DYNA EXTERN> -1858.98726 -3686.18146 0.00000 -2554.89124 0.00000 DYNA PRESS> 0.00000 -1637.12649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031200 UPDECI: Nonbond update at step 1031220 UPDECI: Nonbond update at step 1031240 UPDECI: Nonbond update at step 1031260 UPDECI: Nonbond update at step 1031280 DYNA> 1031300 2062.60000 -3765.24742 2024.40896 -5789.65638 296.70276 DYNA PROP> 21.14502 -3745.01014 2082.32407 20.23728 2373.83977 DYNA INTERN> 660.18269 986.05135 0.00000 380.29803 294.61598 DYNA EXTERN> -1846.32074 -3700.67491 0.00000 -2563.80877 0.00000 DYNA PRESS> 0.00000 -1582.55985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031300 UPDECI: Nonbond update at step 1031320 UPDECI: Nonbond update at step 1031340 UPDECI: Nonbond update at step 1031360 UPDECI: Nonbond update at step 1031380 DYNA> 1031400 2062.80000 -3763.27772 2025.69387 -5788.97159 296.89108 DYNA PROP> 21.71163 -3744.90660 2085.39030 18.37112 696.58140 DYNA INTERN> 668.30298 943.35332 0.00000 371.44416 313.38279 DYNA EXTERN> -1812.47147 -3735.34245 0.00000 -2537.64092 0.00000 DYNA PRESS> 0.00000 -464.38760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1031400 2062.80000 -3763.27772 2025.69387 -5788.97159 296.89108 DYNA PROP> 21.71163 -3738.55852 2085.39030 24.71920 696.58140 DYNA INTERN> 668.30298 943.35332 0.00000 371.44416 313.38279 DYNA EXTERN> -1812.47147 -3735.34245 0.00000 -2537.64092 0.00000 DYNA PRESS> 0.00000 -464.38760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031400 UPDECI: Nonbond update at step 1031420 UPDECI: Nonbond update at step 1031440 UPDECI: Nonbond update at step 1031460 UPDECI: Nonbond update at step 1031480 DYNA> 1031500 2063.00000 -3763.11059 1984.40161 -5747.51220 290.83918 DYNA PROP> 21.86044 -3746.14588 2045.41161 16.96471 1954.91304 DYNA INTERN> 721.74785 949.93696 0.00000 388.26626 302.80397 DYNA EXTERN> -1837.61575 -3708.38036 0.00000 -2564.27113 0.00000 DYNA PRESS> 0.00000 -1303.27536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031500 UPDECI: Nonbond update at step 1031520 UPDECI: Nonbond update at step 1031540 UPDECI: Nonbond update at step 1031560 UPDECI: Nonbond update at step 1031580 DYNA> 1031600 2063.20000 -3768.21729 2038.19064 -5806.40793 298.72264 DYNA PROP> 20.95364 -3746.18704 2095.34514 22.03025 3303.65162 DYNA INTERN> 683.10190 948.86171 0.00000 383.57335 289.90050 DYNA EXTERN> -1819.19328 -3717.18332 0.00000 -2575.46878 0.00000 DYNA PRESS> 0.00000 -2202.43441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1031600 2063.20000 -3768.21729 2038.19064 -5806.40793 298.72264 DYNA PROP> 20.95364 -3751.16978 2095.34514 17.04751 3303.65162 DYNA INTERN> 683.10190 948.86171 0.00000 383.57335 289.90050 DYNA EXTERN> -1819.19328 -3717.18332 0.00000 -2575.46878 0.00000 DYNA PRESS> 0.00000 -2202.43441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031600 UPDECI: Nonbond update at step 1031620 UPDECI: Nonbond update at step 1031640 UPDECI: Nonbond update at step 1031660 UPDECI: Nonbond update at step 1031680 DYNA> 1031700 2063.40000 -3765.44282 2015.32389 -5780.76672 295.37123 DYNA PROP> 21.48284 -3746.78077 2074.77806 18.66206 1370.07907 DYNA INTERN> 701.24684 958.06079 0.00000 371.87992 285.57235 DYNA EXTERN> -1811.82307 -3721.41270 0.00000 -2564.29084 0.00000 DYNA PRESS> 0.00000 -913.38604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031700 UPDECI: Nonbond update at step 1031720 UPDECI: Nonbond update at step 1031740 UPDECI: Nonbond update at step 1031760 UPDECI: Nonbond update at step 1031780 DYNA> 1031800 2063.60000 -3765.10087 2061.24683 -5826.34770 302.10182 DYNA PROP> 21.42213 -3745.92015 2120.78435 19.18072 2691.80482 DYNA INTERN> 668.09621 954.43863 0.00000 364.95200 299.34328 DYNA EXTERN> -1842.18933 -3705.67351 0.00000 -2565.31499 0.00000 DYNA PRESS> 0.00000 -1794.53655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1031800 2063.60000 -3765.10087 2061.24683 -5826.34770 302.10182 DYNA PROP> 21.42213 -3741.30313 2120.78435 23.79774 2691.80482 DYNA INTERN> 668.09621 954.43863 0.00000 364.95200 299.34328 DYNA EXTERN> -1842.18933 -3705.67351 0.00000 -2565.31499 0.00000 DYNA PRESS> 0.00000 -1794.53655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031800 UPDECI: Nonbond update at step 1031820 UPDECI: Nonbond update at step 1031840 UPDECI: Nonbond update at step 1031860 UPDECI: Nonbond update at step 1031880 DYNA> 1031900 2063.80000 -3764.24206 2032.62911 -5796.87117 297.90753 DYNA PROP> 21.76178 -3746.44819 2093.37555 17.79387 1309.17574 DYNA INTERN> 690.03904 956.82968 0.00000 383.84984 294.39476 DYNA EXTERN> -1800.86644 -3755.07809 0.00000 -2566.03997 0.00000 DYNA PRESS> 0.00000 -872.78383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1031900 UPDECI: Nonbond update at step 1031920 UPDECI: Nonbond update at step 1031940 UPDECI: Nonbond update at step 1031960 UPDECI: Nonbond update at step 1031980 DYNA> 1032000 2064.00000 -3767.60039 2077.40439 -5845.00478 304.46991 DYNA PROP> 20.86857 -3745.64596 2134.25629 21.95443 2791.44147 DYNA INTERN> 664.48825 943.74232 0.00000 364.77015 293.99585 DYNA EXTERN> -1855.86900 -3674.29992 0.00000 -2581.83243 0.00000 DYNA PRESS> 0.00000 -1860.96098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2064.00000 -3765.29084 2036.24139 -5801.53223 298.43695 AVER PROP> 21.37841 -3745.65609 2095.14659 19.63474 2083.41371 AVER INTERN> 679.53969 942.12231 0.00000 376.90173 299.66619 AVER EXTERN> -1827.52673 -3711.51788 0.00000 -2560.71753 0.00000 AVER PRESS> 0.00000 -1388.94247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2064.00000 1.39540 26.66431 27.49893 3.90799 FLUC PROP> 0.23965 0.69444 25.92690 1.31523 822.39747 FLUC INTERN> 19.16218 19.68747 0.00000 9.87042 12.41525 FLUC EXTERN> 20.97514 19.13118 0.00000 11.72298 0.00000 FLUC PRESS> 0.00000 548.26498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.93900284E-03 -1.93900284E-03 E AT STEP 0 : -3744.6856 -3744.6856 CORR. COEFFICIENT : -0.80603302 -0.80603302 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1032000 2064.00000 -3767.60039 2077.40439 -5845.00478 304.46991 DYNA PROP> 20.86857 -3747.98602 2134.25629 19.61437 2791.44147 DYNA INTERN> 664.48825 943.74232 0.00000 364.77015 293.99585 DYNA EXTERN> -1855.86900 -3674.29992 0.00000 -2581.83243 0.00000 DYNA PRESS> 0.00000 -1860.96098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032000 UPDECI: Nonbond update at step 1032020 UPDECI: Nonbond update at step 1032040 UPDECI: Nonbond update at step 1032060 UPDECI: Nonbond update at step 1032080 DYNA> 1032100 2064.20000 -3764.30996 2058.19612 -5822.50608 301.65470 DYNA PROP> 21.56242 -3745.38473 2117.85878 18.92523 1819.91408 DYNA INTERN> 676.95336 911.99102 0.00000 383.31865 290.84704 DYNA EXTERN> -1818.07097 -3699.13250 0.00000 -2568.41268 0.00000 DYNA PRESS> 0.00000 -1213.27606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032100 UPDECI: Nonbond update at step 1032120 UPDECI: Nonbond update at step 1032140 UPDECI: Nonbond update at step 1032160 UPDECI: Nonbond update at step 1032180 DYNA> 1032200 2064.40000 -3764.50517 2042.91857 -5807.42374 299.41558 DYNA PROP> 21.43613 -3745.09675 2102.95848 19.40842 343.04621 DYNA INTERN> 673.88794 955.61961 0.00000 382.11317 303.30884 DYNA EXTERN> -1811.15633 -3749.60126 0.00000 -2561.59570 0.00000 DYNA PRESS> 0.00000 -228.69748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1032200 2064.40000 -3764.50517 2042.91857 -5807.42374 299.41558 DYNA PROP> 21.43613 -3745.17856 2102.95848 19.32661 343.04621 DYNA INTERN> 673.88794 955.61961 0.00000 382.11317 303.30884 DYNA EXTERN> -1811.15633 -3749.60126 0.00000 -2561.59570 0.00000 DYNA PRESS> 0.00000 -228.69748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032200 UPDECI: Nonbond update at step 1032220 UPDECI: Nonbond update at step 1032240 UPDECI: Nonbond update at step 1032260 UPDECI: Nonbond update at step 1032280 DYNA> 1032300 2064.60000 -3764.24422 2043.22339 -5807.46761 299.46025 DYNA PROP> 21.38253 -3745.09780 2103.12766 19.14642 1885.28094 DYNA INTERN> 660.92868 995.63187 0.00000 368.49410 296.60500 DYNA EXTERN> -1818.68159 -3758.28884 0.00000 -2552.15683 0.00000 DYNA PRESS> 0.00000 -1256.85396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032300 UPDECI: Nonbond update at step 1032320 UPDECI: Nonbond update at step 1032340 UPDECI: Nonbond update at step 1032360 UPDECI: Nonbond update at step 1032380 DYNA> 1032400 2064.80000 -3764.77710 2053.60957 -5818.38667 300.98248 DYNA PROP> 21.52521 -3745.48834 2113.31241 19.28876 2165.35675 DYNA INTERN> 683.90092 963.39333 0.00000 357.80627 293.29423 DYNA EXTERN> -1843.42353 -3714.12230 0.00000 -2559.23559 0.00000 DYNA PRESS> 0.00000 -1443.57117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1032400 2064.80000 -3764.77710 2053.60957 -5818.38667 300.98248 DYNA PROP> 21.52521 -3740.17850 2113.31241 24.59860 2165.35675 DYNA INTERN> 683.90092 963.39333 0.00000 357.80627 293.29423 DYNA EXTERN> -1843.42353 -3714.12230 0.00000 -2559.23559 0.00000 DYNA PRESS> 0.00000 -1443.57117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032400 UPDECI: Nonbond update at step 1032420 UPDECI: Nonbond update at step 1032440 UPDECI: Nonbond update at step 1032460 UPDECI: Nonbond update at step 1032480 DYNA> 1032500 2065.00000 -3766.63148 2097.38757 -5864.01904 307.39870 DYNA PROP> 21.16899 -3745.69916 2155.40065 20.93231 1768.20849 DYNA INTERN> 665.88125 897.38631 0.00000 376.85019 288.28481 DYNA EXTERN> -1791.95958 -3732.88769 0.00000 -2567.57434 0.00000 DYNA PRESS> 0.00000 -1178.80566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032500 UPDECI: Nonbond update at step 1032520 UPDECI: Nonbond update at step 1032540 UPDECI: Nonbond update at step 1032560 UPDECI: Nonbond update at step 1032580 DYNA> 1032600 2065.20000 -3764.92279 2067.17040 -5832.09319 302.96999 DYNA PROP> 21.34439 -3745.21109 2125.69395 19.71170 2213.27620 DYNA INTERN> 682.06188 910.94047 0.00000 377.24336 333.41234 DYNA EXTERN> -1849.22587 -3711.15031 0.00000 -2575.37506 0.00000 DYNA PRESS> 0.00000 -1475.51747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1032600 2065.20000 -3764.92279 2067.17040 -5832.09319 302.96999 DYNA PROP> 21.34439 -3745.40233 2125.69395 19.52045 2213.27620 DYNA INTERN> 682.06188 910.94047 0.00000 377.24336 333.41234 DYNA EXTERN> -1849.22587 -3711.15031 0.00000 -2575.37506 0.00000 DYNA PRESS> 0.00000 -1475.51747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032600 UPDECI: Nonbond update at step 1032620 UPDECI: Nonbond update at step 1032640 UPDECI: Nonbond update at step 1032660 UPDECI: Nonbond update at step 1032680 DYNA> 1032700 2065.40000 -3762.77057 2051.97845 -5814.74902 300.74342 DYNA PROP> 21.72232 -3745.18019 2112.73086 17.59038 2545.45223 DYNA INTERN> 688.23218 927.49443 0.00000 385.58559 280.72419 DYNA EXTERN> -1833.14847 -3685.65556 0.00000 -2577.98137 0.00000 DYNA PRESS> 0.00000 -1696.96815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032700 UPDECI: Nonbond update at step 1032720 UPDECI: Nonbond update at step 1032740 UPDECI: Nonbond update at step 1032760 UPDECI: Nonbond update at step 1032780 DYNA> 1032800 2065.60000 -3765.09239 2073.93027 -5839.02266 303.96074 DYNA PROP> 21.22663 -3744.60397 2131.99597 20.48842 2050.61003 DYNA INTERN> 675.41748 899.59990 0.00000 387.17961 296.38174 DYNA EXTERN> -1806.06174 -3715.17056 0.00000 -2576.36910 0.00000 DYNA PRESS> 0.00000 -1367.07335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1032800 2065.60000 -3765.09239 2073.93027 -5839.02266 303.96074 DYNA PROP> 21.22663 -3753.51673 2131.99597 11.57567 2050.61003 DYNA INTERN> 675.41748 899.59990 0.00000 387.17961 296.38174 DYNA EXTERN> -1806.06174 -3715.17056 0.00000 -2576.36910 0.00000 DYNA PRESS> 0.00000 -1367.07335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032800 UPDECI: Nonbond update at step 1032820 UPDECI: Nonbond update at step 1032840 UPDECI: Nonbond update at step 1032860 UPDECI: Nonbond update at step 1032880 DYNA> 1032900 2065.80000 -3763.84514 2023.62311 -5787.46825 296.58758 DYNA PROP> 21.48178 -3744.51541 2082.97175 19.32972 2465.57149 DYNA INTERN> 701.62791 929.74392 0.00000 358.80878 324.37780 DYNA EXTERN> -1807.07088 -3739.13693 0.00000 -2555.81885 0.00000 DYNA PRESS> 0.00000 -1643.71433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1032900 UPDECI: Nonbond update at step 1032920 UPDECI: Nonbond update at step 1032940 UPDECI: Nonbond update at step 1032960 UPDECI: Nonbond update at step 1032980 DYNA> 1033000 2066.00000 -3762.63158 2016.24332 -5778.87490 295.50598 DYNA PROP> 21.40911 -3744.15476 2076.12169 18.47683 1674.42869 DYNA INTERN> 672.39189 979.30197 0.00000 365.78413 300.93142 DYNA EXTERN> -1804.18861 -3733.38939 0.00000 -2559.70631 0.00000 DYNA PRESS> 0.00000 -1116.28579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2066.00000 -3764.77122 2043.93825 -5808.70947 299.56503 AVER PROP> 21.41432 -3745.04992 2103.11545 19.72130 2104.02645 AVER INTERN> 679.33989 940.13662 0.00000 375.67283 302.86970 AVER EXTERN> -1814.51042 -3725.36302 0.00000 -2566.85507 0.00000 AVER PRESS> 0.00000 -1402.68430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2066.00000 1.22455 25.94647 26.66512 3.80278 FLUC PROP> 0.21764 0.52511 25.34919 1.19841 710.90617 FLUC INTERN> 18.28585 23.11994 0.00000 15.45691 11.82092 FLUC EXTERN> 20.91274 26.21153 0.00000 10.24463 0.00000 FLUC PRESS> 0.00000 473.93745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.33661731E-03 1.33661731E-03 E AT STEP 0 : -3745.7189 -3745.7189 CORR. COEFFICIENT : 0.73479846 0.73479846 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1033000 2066.00000 -3762.63158 2016.24332 -5778.87490 295.50598 DYNA PROP> 21.40911 -3747.30816 2076.12169 15.32342 1674.42869 DYNA INTERN> 672.39189 979.30197 0.00000 365.78413 300.93142 DYNA EXTERN> -1804.18861 -3733.38939 0.00000 -2559.70631 0.00000 DYNA PRESS> 0.00000 -1116.28579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033000 UPDECI: Nonbond update at step 1033020 UPDECI: Nonbond update at step 1033040 UPDECI: Nonbond update at step 1033060 UPDECI: Nonbond update at step 1033080 DYNA> 1033100 2066.20000 -3763.84839 2048.01721 -5811.86560 300.16285 DYNA PROP> 20.87757 -3742.56262 2105.86990 21.28576 2410.51123 DYNA INTERN> 641.35911 913.62165 0.00000 371.56219 336.50690 DYNA EXTERN> -1805.10849 -3707.01289 0.00000 -2562.79407 0.00000 DYNA PRESS> 0.00000 -1607.00748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033100 UPDECI: Nonbond update at step 1033120 UPDECI: Nonbond update at step 1033140 UPDECI: Nonbond update at step 1033160 UPDECI: Nonbond update at step 1033180 DYNA> 1033200 2066.40000 -3763.18414 2039.47678 -5802.66092 298.91114 DYNA PROP> 21.32306 -3743.59568 2098.60440 19.58846 2109.36241 DYNA INTERN> 670.07858 936.72675 0.00000 384.30631 315.94591 DYNA EXTERN> -1844.31074 -3698.84592 0.00000 -2566.56182 0.00000 DYNA PRESS> 0.00000 -1406.24161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1033200 2066.40000 -3763.18414 2039.47678 -5802.66092 298.91114 DYNA PROP> 21.32306 -3747.99772 2098.60440 15.18643 2109.36241 DYNA INTERN> 670.07858 936.72675 0.00000 384.30631 315.94591 DYNA EXTERN> -1844.31074 -3698.84592 0.00000 -2566.56182 0.00000 DYNA PRESS> 0.00000 -1406.24161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033200 UPDECI: Nonbond update at step 1033220 UPDECI: Nonbond update at step 1033240 UPDECI: Nonbond update at step 1033260 UPDECI: Nonbond update at step 1033280 DYNA> 1033300 2066.60000 -3760.64273 2007.99386 -5768.63659 294.29692 DYNA PROP> 21.74491 -3743.43140 2069.33766 17.21134 2979.95584 DYNA INTERN> 703.16920 974.51473 0.00000 362.19694 318.98380 DYNA EXTERN> -1861.63292 -3713.93018 0.00000 -2551.93818 0.00000 DYNA PRESS> 0.00000 -1986.63723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033300 UPDECI: Nonbond update at step 1033320 UPDECI: Nonbond update at step 1033340 UPDECI: Nonbond update at step 1033360 UPDECI: Nonbond update at step 1033380 DYNA> 1033400 2066.80000 -3761.85527 2079.42919 -5841.28446 304.76667 DYNA PROP> 21.51132 -3743.50911 2140.12330 18.34616 2818.64495 DYNA INTERN> 694.09729 916.24317 0.00000 357.25056 270.24890 DYNA EXTERN> -1832.47598 -3693.66823 0.00000 -2552.98017 0.00000 DYNA PRESS> 0.00000 -1879.09663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1033400 2066.80000 -3761.85527 2079.42919 -5841.28446 304.76667 DYNA PROP> 21.51132 -3743.57977 2140.12330 18.27549 2818.64495 DYNA INTERN> 694.09729 916.24317 0.00000 357.25056 270.24890 DYNA EXTERN> -1832.47598 -3693.66823 0.00000 -2552.98017 0.00000 DYNA PRESS> 0.00000 -1879.09663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033400 UPDECI: Nonbond update at step 1033420 UPDECI: Nonbond update at step 1033440 UPDECI: Nonbond update at step 1033460 UPDECI: Nonbond update at step 1033480 DYNA> 1033500 2067.00000 -3765.28442 2063.83729 -5829.12171 302.48148 DYNA PROP> 21.14740 -3743.67447 2121.44126 21.60995 3404.86193 DYNA INTERN> 686.29073 917.81652 0.00000 375.72791 293.57395 DYNA EXTERN> -1847.88328 -3697.99143 0.00000 -2556.65611 0.00000 DYNA PRESS> 0.00000 -2269.90795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033500 UPDECI: Nonbond update at step 1033520 UPDECI: Nonbond update at step 1033540 UPDECI: Nonbond update at step 1033560 UPDECI: Nonbond update at step 1033580 DYNA> 1033600 2067.20000 -3763.82381 2090.64282 -5854.46663 306.41017 DYNA PROP> 21.52116 -3744.81636 2150.65761 19.00745 2980.00098 DYNA INTERN> 696.65909 921.00338 0.00000 355.26014 296.68793 DYNA EXTERN> -1839.03810 -3713.62479 0.00000 -2571.41429 0.00000 DYNA PRESS> 0.00000 -1986.66732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1033600 2067.20000 -3763.82381 2090.64282 -5854.46663 306.41017 DYNA PROP> 21.52116 -3746.22334 2150.65761 17.60047 2980.00098 DYNA INTERN> 696.65909 921.00338 0.00000 355.26014 296.68793 DYNA EXTERN> -1839.03810 -3713.62479 0.00000 -2571.41429 0.00000 DYNA PRESS> 0.00000 -1986.66732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033600 UPDECI: Nonbond update at step 1033620 UPDECI: Nonbond update at step 1033640 UPDECI: Nonbond update at step 1033660 UPDECI: Nonbond update at step 1033680 DYNA> 1033700 2067.40000 -3764.07732 2064.37729 -5828.45461 302.56063 DYNA PROP> 21.32407 -3744.54911 2123.29248 19.52821 1773.19079 DYNA INTERN> 647.74268 988.71788 0.00000 361.84194 287.57510 DYNA EXTERN> -1825.31290 -3719.24399 0.00000 -2569.77533 0.00000 DYNA PRESS> 0.00000 -1182.12719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033700 UPDECI: Nonbond update at step 1033720 UPDECI: Nonbond update at step 1033740 UPDECI: Nonbond update at step 1033760 UPDECI: Nonbond update at step 1033780 DYNA> 1033800 2067.60000 -3764.10466 2008.43379 -5772.53845 294.36140 DYNA PROP> 21.37322 -3745.21182 2067.97080 18.89284 3081.29134 DYNA INTERN> 696.04276 949.25873 0.00000 372.28032 304.20817 DYNA EXTERN> -1803.43944 -3724.64165 0.00000 -2566.24735 0.00000 DYNA PRESS> 0.00000 -2054.19423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1033800 2067.60000 -3764.10466 2008.43379 -5772.53845 294.36140 DYNA PROP> 21.37322 -3735.18436 2067.97080 28.92030 3081.29134 DYNA INTERN> 696.04276 949.25873 0.00000 372.28032 304.20817 DYNA EXTERN> -1803.43944 -3724.64165 0.00000 -2566.24735 0.00000 DYNA PRESS> 0.00000 -2054.19423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033800 UPDECI: Nonbond update at step 1033820 UPDECI: Nonbond update at step 1033840 UPDECI: Nonbond update at step 1033860 UPDECI: Nonbond update at step 1033880 DYNA> 1033900 2067.80000 -3765.35214 2054.33330 -5819.68544 301.08855 DYNA PROP> 21.15653 -3744.58816 2111.92197 20.76398 2384.50927 DYNA INTERN> 674.24210 953.60496 0.00000 376.25033 293.45644 DYNA EXTERN> -1835.39057 -3688.04461 0.00000 -2593.80410 0.00000 DYNA PRESS> 0.00000 -1589.67285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1033900 UPDECI: Nonbond update at step 1033920 UPDECI: Nonbond update at step 1033940 UPDECI: Nonbond update at step 1033960 UPDECI: Nonbond update at step 1033980 DYNA> 1034000 2068.00000 -3765.46524 2030.35423 -5795.81947 297.57412 DYNA PROP> 21.15111 -3744.10586 2088.38937 21.35938 1710.21862 DYNA INTERN> 672.39179 929.05219 0.00000 378.65205 285.81677 DYNA EXTERN> -1769.46897 -3712.63662 0.00000 -2579.62669 0.00000 DYNA PRESS> 0.00000 -1140.14575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2068.00000 -3763.61070 2045.73916 -5809.34986 299.82897 AVER PROP> 21.38031 -3743.92944 2104.76692 19.68126 2092.43564 AVER INTERN> 679.22399 940.47540 0.00000 368.76633 302.32728 AVER EXTERN> -1825.77793 -3710.50536 0.00000 -2563.85956 0.00000 AVER PRESS> 0.00000 -1394.95709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2068.00000 1.41151 26.25437 27.05801 3.84791 FLUC PROP> 0.25151 0.78683 25.53617 1.30180 632.46098 FLUC INTERN> 19.88340 20.23369 0.00000 13.06050 12.91919 FLUC EXTERN> 20.02114 17.56823 0.00000 13.04326 0.00000 FLUC PRESS> 0.00000 421.64065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.35686038E-03 -2.35686038E-03 E AT STEP 0 : -3742.7498 -3742.7498 CORR. COEFFICIENT : -0.86469388 -0.86469388 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1034000 2068.00000 -3765.46524 2030.35423 -5795.81947 297.57412 DYNA PROP> 21.15111 -3739.41679 2088.38937 26.04844 1710.21862 DYNA INTERN> 672.39179 929.05219 0.00000 378.65205 285.81677 DYNA EXTERN> -1769.46897 -3712.63662 0.00000 -2579.62669 0.00000 DYNA PRESS> 0.00000 -1140.14575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034000 UPDECI: Nonbond update at step 1034020 UPDECI: Nonbond update at step 1034040 UPDECI: Nonbond update at step 1034060 UPDECI: Nonbond update at step 1034080 DYNA> 1034100 2068.20000 -3765.73269 2085.13699 -5850.86968 305.60322 DYNA PROP> 20.96145 -3744.95655 2143.37559 20.77614 2672.41479 DYNA INTERN> 682.71670 940.71463 0.00000 363.10413 288.52761 DYNA EXTERN> -1802.38096 -3739.46915 0.00000 -2584.08263 0.00000 DYNA PRESS> 0.00000 -1781.60986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034100 UPDECI: Nonbond update at step 1034120 UPDECI: Nonbond update at step 1034140 UPDECI: Nonbond update at step 1034160 UPDECI: Nonbond update at step 1034180 DYNA> 1034200 2068.40000 -3765.44541 2028.43023 -5793.87564 297.29213 DYNA PROP> 21.30418 -3745.10593 2087.41536 20.33948 2266.99002 DYNA INTERN> 674.26412 932.11616 0.00000 354.33093 319.08015 DYNA EXTERN> -1779.06834 -3691.01126 0.00000 -2603.58739 0.00000 DYNA PRESS> 0.00000 -1511.32668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1034200 2068.40000 -3765.44541 2028.43023 -5793.87564 297.29213 DYNA PROP> 21.30418 -3749.39749 2087.41536 16.04792 2266.99002 DYNA INTERN> 674.26412 932.11616 0.00000 354.33093 319.08015 DYNA EXTERN> -1779.06834 -3691.01126 0.00000 -2603.58739 0.00000 DYNA PRESS> 0.00000 -1511.32668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034200 UPDECI: Nonbond update at step 1034220 UPDECI: Nonbond update at step 1034240 UPDECI: Nonbond update at step 1034260 UPDECI: Nonbond update at step 1034280 DYNA> 1034300 2068.60000 -3765.79095 2043.94592 -5809.73687 299.56615 DYNA PROP> 21.36021 -3745.08073 2102.49269 20.71021 1992.79842 DYNA INTERN> 690.85862 907.45391 0.00000 389.93081 295.93061 DYNA EXTERN> -1798.83014 -3689.12352 0.00000 -2605.95716 0.00000 DYNA PRESS> 0.00000 -1328.53228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034300 UPDECI: Nonbond update at step 1034320 UPDECI: Nonbond update at step 1034340 UPDECI: Nonbond update at step 1034360 UPDECI: Nonbond update at step 1034380 DYNA> 1034400 2068.80000 -3763.40314 2031.37284 -5794.77597 297.72340 DYNA PROP> 21.61197 -3744.85705 2091.45345 18.54608 2974.56544 DYNA INTERN> 683.93290 932.10525 0.00000 392.14734 317.54163 DYNA EXTERN> -1797.75481 -3713.72654 0.00000 -2609.02173 0.00000 DYNA PRESS> 0.00000 -1983.04363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1034400 2068.80000 -3763.40314 2031.37284 -5794.77597 297.72340 DYNA PROP> 21.61197 -3744.66819 2091.45345 18.73495 2974.56544 DYNA INTERN> 683.93290 932.10525 0.00000 392.14734 317.54163 DYNA EXTERN> -1797.75481 -3713.72654 0.00000 -2609.02173 0.00000 DYNA PRESS> 0.00000 -1983.04363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034400 UPDECI: Nonbond update at step 1034420 UPDECI: Nonbond update at step 1034440 UPDECI: Nonbond update at step 1034460 UPDECI: Nonbond update at step 1034480 DYNA> 1034500 2069.00000 -3763.33617 2010.85543 -5774.19160 294.71632 DYNA PROP> 21.36894 -3744.11506 2069.65923 19.22111 1011.62744 DYNA INTERN> 655.62988 933.94728 0.00000 388.41721 308.03940 DYNA EXTERN> -1781.99937 -3674.44021 0.00000 -2603.78579 0.00000 DYNA PRESS> 0.00000 -674.41829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034500 UPDECI: Nonbond update at step 1034520 UPDECI: Nonbond update at step 1034540 UPDECI: Nonbond update at step 1034560 UPDECI: Nonbond update at step 1034580 DYNA> 1034600 2069.20000 -3765.71239 2082.45100 -5848.16339 305.20956 DYNA PROP> 20.93153 -3743.77764 2138.80876 21.93476 3949.96635 DYNA INTERN> 661.15674 907.46975 0.00000 374.51039 287.04916 DYNA EXTERN> -1800.32704 -3672.77911 0.00000 -2605.24327 0.00000 DYNA PRESS> 0.00000 -2633.31090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1034600 2069.20000 -3765.71239 2082.45100 -5848.16339 305.20956 DYNA PROP> 20.93153 -3743.22316 2138.80876 22.48923 3949.96635 DYNA INTERN> 661.15674 907.46975 0.00000 374.51039 287.04916 DYNA EXTERN> -1800.32704 -3672.77911 0.00000 -2605.24327 0.00000 DYNA PRESS> 0.00000 -2633.31090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034600 UPDECI: Nonbond update at step 1034620 UPDECI: Nonbond update at step 1034640 UPDECI: Nonbond update at step 1034660 UPDECI: Nonbond update at step 1034680 DYNA> 1034700 2069.40000 -3763.19690 2028.56066 -5791.75755 297.31124 DYNA PROP> 21.02656 -3743.82976 2085.74102 19.36713 2479.74871 DYNA INTERN> 670.30341 880.05741 0.00000 403.81458 315.77308 DYNA EXTERN> -1793.93066 -3680.10836 0.00000 -2587.66701 0.00000 DYNA PRESS> 0.00000 -1653.16581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034700 UPDECI: Nonbond update at step 1034720 UPDECI: Nonbond update at step 1034740 UPDECI: Nonbond update at step 1034760 UPDECI: Nonbond update at step 1034780 DYNA> 1034800 2069.60000 -3763.99171 2068.60234 -5832.59405 303.17986 DYNA PROP> 20.94625 -3743.15890 2124.71195 20.83281 2181.00629 DYNA INTERN> 672.07869 926.73476 0.00000 382.26998 306.92748 DYNA EXTERN> -1842.91064 -3681.79923 0.00000 -2595.89509 0.00000 DYNA PRESS> 0.00000 -1454.00420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1034800 2069.60000 -3763.99171 2068.60234 -5832.59405 303.17986 DYNA PROP> 20.94625 -3752.99097 2124.71195 11.00075 2181.00629 DYNA INTERN> 672.07869 926.73476 0.00000 382.26998 306.92748 DYNA EXTERN> -1842.91064 -3681.79923 0.00000 -2595.89509 0.00000 DYNA PRESS> 0.00000 -1454.00420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034800 UPDECI: Nonbond update at step 1034820 UPDECI: Nonbond update at step 1034840 UPDECI: Nonbond update at step 1034860 UPDECI: Nonbond update at step 1034880 DYNA> 1034900 2069.80000 -3761.10208 2044.77660 -5805.87868 299.68790 DYNA PROP> 21.45341 -3742.51849 2104.19796 18.58359 2571.07416 DYNA INTERN> 695.92127 944.73126 0.00000 362.76204 296.94902 DYNA EXTERN> -1809.58290 -3724.69471 0.00000 -2571.96466 0.00000 DYNA PRESS> 0.00000 -1714.04944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1034900 UPDECI: Nonbond update at step 1034920 UPDECI: Nonbond update at step 1034940 UPDECI: Nonbond update at step 1034960 UPDECI: Nonbond update at step 1034980 DYNA> 1035000 2070.00000 -3763.26326 2072.06969 -5835.33296 303.68804 DYNA PROP> 21.45343 -3743.30011 2130.83445 19.96315 2297.04643 DYNA INTERN> 684.61013 956.66985 0.00000 362.72078 294.35452 DYNA EXTERN> -1838.27004 -3727.17459 0.00000 -2568.24360 0.00000 DYNA PRESS> 0.00000 -1531.36429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2070.00000 -3763.62048 2038.75831 -5802.37878 298.80584 AVER PROP> 21.33280 -3744.07046 2097.41647 19.55001 2114.68246 AVER INTERN> 674.45985 931.60998 0.00000 377.16764 301.50539 AVER EXTERN> -1800.61082 -3693.49515 0.00000 -2593.01567 0.00000 AVER PRESS> 0.00000 -1409.78830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2070.00000 1.40242 25.70267 26.29064 3.76705 FLUC PROP> 0.23978 0.81931 25.13145 1.15108 830.09311 FLUC INTERN> 17.95670 22.10647 0.00000 11.38525 11.68128 FLUC EXTERN> 17.11088 24.06526 0.00000 13.84193 0.00000 FLUC PRESS> 0.00000 553.39541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41339978E-03 2.41339978E-03 E AT STEP 0 : -3745.2784 -3745.2784 CORR. COEFFICIENT : 0.85033964 0.85033964 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1035000 2070.00000 -3763.26326 2072.06969 -5835.33296 303.68804 DYNA PROP> 21.45343 -3742.16553 2130.83445 21.09774 2297.04643 DYNA INTERN> 684.61013 956.66985 0.00000 362.72078 294.35452 DYNA EXTERN> -1838.27004 -3727.17459 0.00000 -2568.24360 0.00000 DYNA PRESS> 0.00000 -1531.36429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035000 UPDECI: Nonbond update at step 1035020 UPDECI: Nonbond update at step 1035040 UPDECI: Nonbond update at step 1035060 UPDECI: Nonbond update at step 1035080 DYNA> 1035100 2070.20000 -3760.48331 2010.23706 -5770.72037 294.62569 DYNA PROP> 21.74630 -3742.46385 2070.76842 18.01947 523.75301 DYNA INTERN> 684.17080 941.97712 0.00000 362.75126 326.51286 DYNA EXTERN> -1793.42399 -3742.80562 0.00000 -2549.90280 0.00000 DYNA PRESS> 0.00000 -349.16868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035100 UPDECI: Nonbond update at step 1035120 UPDECI: Nonbond update at step 1035140 UPDECI: Nonbond update at step 1035160 UPDECI: Nonbond update at step 1035180 DYNA> 1035200 2070.40000 -3762.98046 2040.64716 -5803.62762 299.08267 DYNA PROP> 20.98479 -3742.41113 2097.78540 20.56932 1645.45866 DYNA INTERN> 642.28092 974.89804 0.00000 381.87795 314.27321 DYNA EXTERN> -1838.76341 -3719.08437 0.00000 -2559.10996 0.00000 DYNA PRESS> 0.00000 -1096.97244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1035200 2070.40000 -3762.98046 2040.64716 -5803.62762 299.08267 DYNA PROP> 20.98479 -3751.86285 2097.78540 11.11761 1645.45866 DYNA INTERN> 642.28092 974.89804 0.00000 381.87795 314.27321 DYNA EXTERN> -1838.76341 -3719.08437 0.00000 -2559.10996 0.00000 DYNA PRESS> 0.00000 -1096.97244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035200 UPDECI: Nonbond update at step 1035220 UPDECI: Nonbond update at step 1035240 UPDECI: Nonbond update at step 1035260 UPDECI: Nonbond update at step 1035280 DYNA> 1035300 2070.60000 -3759.74244 2015.38561 -5775.12806 295.38027 DYNA PROP> 21.52043 -3741.75644 2075.31346 17.98600 1472.15961 DYNA INTERN> 681.32275 970.36896 0.00000 375.92988 289.50315 DYNA EXTERN> -1832.16850 -3689.48353 0.00000 -2570.60075 0.00000 DYNA PRESS> 0.00000 -981.43974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035300 UPDECI: Nonbond update at step 1035320 UPDECI: Nonbond update at step 1035340 UPDECI: Nonbond update at step 1035360 UPDECI: Nonbond update at step 1035380 DYNA> 1035400 2070.80000 -3764.18186 2073.71914 -5837.90100 303.92979 DYNA PROP> 21.17278 -3742.93755 2130.80475 21.24430 3261.25736 DYNA INTERN> 682.23930 895.94635 0.00000 359.03164 328.18606 DYNA EXTERN> -1836.43524 -3683.09815 0.00000 -2583.77095 0.00000 DYNA PRESS> 0.00000 -2174.17157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1035400 2070.80000 -3764.18186 2073.71914 -5837.90100 303.92979 DYNA PROP> 21.17278 -3740.53206 2130.80475 23.64979 3261.25736 DYNA INTERN> 682.23930 895.94635 0.00000 359.03164 328.18606 DYNA EXTERN> -1836.43524 -3683.09815 0.00000 -2583.77095 0.00000 DYNA PRESS> 0.00000 -2174.17157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035400 UPDECI: Nonbond update at step 1035420 UPDECI: Nonbond update at step 1035440 UPDECI: Nonbond update at step 1035460 UPDECI: Nonbond update at step 1035480 DYNA> 1035500 2071.00000 -3762.27960 2067.44973 -5829.72933 303.01093 DYNA PROP> 21.58069 -3744.29036 2127.51573 17.98923 2164.10130 DYNA INTERN> 692.38070 914.47980 0.00000 352.58917 304.74967 DYNA EXTERN> -1801.31153 -3705.69523 0.00000 -2586.92191 0.00000 DYNA PRESS> 0.00000 -1442.73420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035500 UPDECI: Nonbond update at step 1035520 UPDECI: Nonbond update at step 1035540 UPDECI: Nonbond update at step 1035560 UPDECI: Nonbond update at step 1035580 DYNA> 1035600 2071.20000 -3764.11212 2068.62626 -5832.73839 303.18337 DYNA PROP> 21.09182 -3743.06918 2125.74301 21.04294 2113.35386 DYNA INTERN> 662.90380 895.96827 0.00000 379.81535 295.40774 DYNA EXTERN> -1794.40019 -3696.93550 0.00000 -2575.49786 0.00000 DYNA PRESS> 0.00000 -1408.90257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1035600 2071.20000 -3764.11212 2068.62626 -5832.73839 303.18337 DYNA PROP> 21.09182 -3746.11344 2125.74301 17.99868 2113.35386 DYNA INTERN> 662.90380 895.96827 0.00000 379.81535 295.40774 DYNA EXTERN> -1794.40019 -3696.93550 0.00000 -2575.49786 0.00000 DYNA PRESS> 0.00000 -1408.90257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035600 UPDECI: Nonbond update at step 1035620 UPDECI: Nonbond update at step 1035640 UPDECI: Nonbond update at step 1035660 UPDECI: Nonbond update at step 1035680 DYNA> 1035700 2071.40000 -3762.62775 2076.91662 -5839.54437 304.39842 DYNA PROP> 21.17196 -3742.29525 2134.74844 20.33250 2841.17392 DYNA INTERN> 673.04394 897.77021 0.00000 390.81235 316.32925 DYNA EXTERN> -1833.45912 -3714.88052 0.00000 -2569.16047 0.00000 DYNA PRESS> 0.00000 -1894.11595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035700 UPDECI: Nonbond update at step 1035720 UPDECI: Nonbond update at step 1035740 UPDECI: Nonbond update at step 1035760 UPDECI: Nonbond update at step 1035780 DYNA> 1035800 2071.60000 -3762.79150 2097.88335 -5860.67485 307.47136 DYNA PROP> 21.04650 -3741.27224 2154.38203 21.51926 1707.45686 DYNA INTERN> 665.02050 928.45940 0.00000 379.67725 293.32186 DYNA EXTERN> -1857.57398 -3705.43376 0.00000 -2564.14610 0.00000 DYNA PRESS> 0.00000 -1138.30457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1035800 2071.60000 -3762.79150 2097.88335 -5860.67485 307.47136 DYNA PROP> 21.04650 -3740.73978 2154.38203 22.05172 1707.45686 DYNA INTERN> 665.02050 928.45940 0.00000 379.67725 293.32186 DYNA EXTERN> -1857.57398 -3705.43376 0.00000 -2564.14610 0.00000 DYNA PRESS> 0.00000 -1138.30457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035800 UPDECI: Nonbond update at step 1035820 UPDECI: Nonbond update at step 1035840 UPDECI: Nonbond update at step 1035860 UPDECI: Nonbond update at step 1035880 DYNA> 1035900 2071.80000 -3762.61580 2107.29255 -5869.90835 308.85040 DYNA PROP> 21.05464 -3741.71222 2164.34244 20.90358 3263.19648 DYNA INTERN> 658.10579 894.68039 0.00000 388.61854 308.94580 DYNA EXTERN> -1837.09728 -3725.64558 0.00000 -2557.51602 0.00000 DYNA PRESS> 0.00000 -2175.46432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1035900 UPDECI: Nonbond update at step 1035920 UPDECI: Nonbond update at step 1035940 UPDECI: Nonbond update at step 1035960 UPDECI: Nonbond update at step 1035980 DYNA> 1036000 2072.00000 -3762.32053 2054.43381 -5816.75435 301.10328 DYNA PROP> 21.36524 -3741.94675 2112.49394 20.37379 2062.88387 DYNA INTERN> 665.50457 930.26961 0.00000 386.10939 300.43754 DYNA EXTERN> -1829.26003 -3706.61453 0.00000 -2563.20090 0.00000 DYNA PRESS> 0.00000 -1375.25591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2072.00000 -3762.06085 2051.25608 -5813.31693 300.63755 AVER PROP> 21.35595 -3742.51266 2109.89902 19.54819 2106.19140 AVER INTERN> 674.55765 932.74668 0.00000 374.72123 307.41863 AVER EXTERN> -1827.06605 -3707.72650 0.00000 -2567.96858 0.00000 AVER PRESS> 0.00000 -1404.12760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2072.00000 1.49132 25.82649 26.72300 3.78520 FLUC PROP> 0.25432 0.76696 25.02827 1.40289 713.05101 FLUC INTERN> 17.89493 22.28000 0.00000 11.91607 12.41464 FLUC EXTERN> 20.33527 19.80709 0.00000 10.89959 0.00000 FLUC PRESS> 0.00000 475.36734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.06503100E-04 9.06503100E-04 E AT STEP 0 : -3742.9664 -3742.9664 CORR. COEFFICIENT : 0.34119683 0.34119683 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1036000 2072.00000 -3762.32053 2054.43381 -5816.75435 301.10328 DYNA PROP> 21.36524 -3739.58747 2112.49394 22.73306 2062.88387 DYNA INTERN> 665.50457 930.26961 0.00000 386.10939 300.43754 DYNA EXTERN> -1829.26003 -3706.61453 0.00000 -2563.20090 0.00000 DYNA PRESS> 0.00000 -1375.25591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036000 UPDECI: Nonbond update at step 1036020 UPDECI: Nonbond update at step 1036040 UPDECI: Nonbond update at step 1036060 UPDECI: Nonbond update at step 1036080 DYNA> 1036100 2072.20000 -3760.83252 2024.03451 -5784.86703 296.64788 DYNA PROP> 21.66744 -3742.22531 2083.87147 18.60721 2752.92122 DYNA INTERN> 707.29423 942.65809 0.00000 368.21861 294.22142 DYNA EXTERN> -1822.56876 -3699.59824 0.00000 -2575.09238 0.00000 DYNA PRESS> 0.00000 -1835.28081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036100 UPDECI: Nonbond update at step 1036120 UPDECI: Nonbond update at step 1036140 UPDECI: Nonbond update at step 1036160 UPDECI: Nonbond update at step 1036180 DYNA> 1036200 2072.40000 -3762.86951 2066.86241 -5829.73192 302.92485 DYNA PROP> 21.20704 -3742.01834 2124.71033 20.85117 1510.66197 DYNA INTERN> 678.50605 932.97353 0.00000 356.32992 299.60645 DYNA EXTERN> -1845.89596 -3686.96287 0.00000 -2564.28903 0.00000 DYNA PRESS> 0.00000 -1007.10798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1036200 2072.40000 -3762.86951 2066.86241 -5829.73192 302.92485 DYNA PROP> 21.20704 -3740.70823 2124.71033 22.16128 1510.66197 DYNA INTERN> 678.50605 932.97353 0.00000 356.32992 299.60645 DYNA EXTERN> -1845.89596 -3686.96287 0.00000 -2564.28903 0.00000 DYNA PRESS> 0.00000 -1007.10798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036200 UPDECI: Nonbond update at step 1036220 UPDECI: Nonbond update at step 1036240 UPDECI: Nonbond update at step 1036260 UPDECI: Nonbond update at step 1036280 DYNA> 1036300 2072.60000 -3760.11898 2010.91091 -5771.02988 294.72445 DYNA PROP> 21.49606 -3742.18384 2070.52158 17.93514 2633.54753 DYNA INTERN> 697.80698 950.35040 0.00000 384.23625 301.03223 DYNA EXTERN> -1827.98169 -3713.85742 0.00000 -2562.61662 0.00000 DYNA PRESS> 0.00000 -1755.69835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036300 UPDECI: Nonbond update at step 1036320 UPDECI: Nonbond update at step 1036340 UPDECI: Nonbond update at step 1036360 UPDECI: Nonbond update at step 1036380 DYNA> 1036400 2072.80000 -3762.23927 2028.21350 -5790.45277 297.26036 DYNA PROP> 21.14906 -3742.03144 2085.81052 20.20783 1379.86051 DYNA INTERN> 657.87920 956.55790 0.00000 385.51649 310.98482 DYNA EXTERN> -1807.71795 -3739.15032 0.00000 -2554.52292 0.00000 DYNA PRESS> 0.00000 -919.90701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1036400 2072.80000 -3762.23927 2028.21350 -5790.45277 297.26036 DYNA PROP> 21.14906 -3750.00199 2085.81052 12.23728 1379.86051 DYNA INTERN> 657.87920 956.55790 0.00000 385.51649 310.98482 DYNA EXTERN> -1807.71795 -3739.15032 0.00000 -2554.52292 0.00000 DYNA PRESS> 0.00000 -919.90701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036400 UPDECI: Nonbond update at step 1036420 UPDECI: Nonbond update at step 1036440 UPDECI: Nonbond update at step 1036460 UPDECI: Nonbond update at step 1036480 DYNA> 1036500 2073.00000 -3760.67643 2038.30437 -5798.98081 298.73931 DYNA PROP> 21.24391 -3741.67120 2096.57520 19.00523 2304.28528 DYNA INTERN> 663.62514 914.84691 0.00000 389.20559 303.53570 DYNA EXTERN> -1808.73030 -3700.71635 0.00000 -2560.74750 0.00000 DYNA PRESS> 0.00000 -1536.19019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036500 UPDECI: Nonbond update at step 1036520 UPDECI: Nonbond update at step 1036540 UPDECI: Nonbond update at step 1036560 UPDECI: Nonbond update at step 1036580 DYNA> 1036600 2073.20000 -3760.14468 2021.45337 -5781.59805 296.26958 DYNA PROP> 21.46677 -3741.51063 2080.52454 18.63405 2724.00186 DYNA INTERN> 687.17696 949.28054 0.00000 382.39726 298.11441 DYNA EXTERN> -1827.00451 -3706.50810 0.00000 -2565.05461 0.00000 DYNA PRESS> 0.00000 -1816.00124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1036600 2073.20000 -3760.14468 2021.45337 -5781.59805 296.26958 DYNA PROP> 21.46677 -3739.50401 2080.52454 20.64067 2724.00186 DYNA INTERN> 687.17696 949.28054 0.00000 382.39726 298.11441 DYNA EXTERN> -1827.00451 -3706.50810 0.00000 -2565.05461 0.00000 DYNA PRESS> 0.00000 -1816.00124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036600 UPDECI: Nonbond update at step 1036620 UPDECI: Nonbond update at step 1036640 UPDECI: Nonbond update at step 1036660 UPDECI: Nonbond update at step 1036680 DYNA> 1036700 2073.40000 -3761.04075 2068.93658 -5829.97732 303.22885 DYNA PROP> 21.18907 -3741.07427 2126.75302 19.96648 1524.91365 DYNA INTERN> 660.61967 949.59896 0.00000 362.04139 298.49303 DYNA EXTERN> -1828.82234 -3706.32880 0.00000 -2565.57924 0.00000 DYNA PRESS> 0.00000 -1016.60910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036700 UPDECI: Nonbond update at step 1036720 UPDECI: Nonbond update at step 1036740 UPDECI: Nonbond update at step 1036760 UPDECI: Nonbond update at step 1036780 DYNA> 1036800 2073.60000 -3764.37030 2105.15046 -5869.52076 308.53645 DYNA PROP> 20.72729 -3741.64169 2160.45854 22.72862 1848.09468 DYNA INTERN> 652.53552 918.98805 0.00000 344.81755 325.17192 DYNA EXTERN> -1846.17196 -3682.36373 0.00000 -2582.49812 0.00000 DYNA PRESS> 0.00000 -1232.06312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1036800 2073.60000 -3764.37030 2105.15046 -5869.52076 308.53645 DYNA PROP> 20.72729 -3744.98029 2160.45854 19.39001 1848.09468 DYNA INTERN> 652.53552 918.98805 0.00000 344.81755 325.17192 DYNA EXTERN> -1846.17196 -3682.36373 0.00000 -2582.49812 0.00000 DYNA PRESS> 0.00000 -1232.06312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036800 UPDECI: Nonbond update at step 1036820 UPDECI: Nonbond update at step 1036840 UPDECI: Nonbond update at step 1036860 UPDECI: Nonbond update at step 1036880 DYNA> 1036900 2073.80000 -3761.93164 2048.49952 -5810.43116 300.23354 DYNA PROP> 21.06153 -3741.94101 2106.52366 19.99063 2530.50724 DYNA INTERN> 652.32639 932.69692 0.00000 394.75698 309.40253 DYNA EXTERN> -1810.54650 -3706.04554 0.00000 -2583.02193 0.00000 DYNA PRESS> 0.00000 -1687.00482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1036900 UPDECI: Nonbond update at step 1036920 UPDECI: Nonbond update at step 1036940 UPDECI: Nonbond update at step 1036960 UPDECI: Nonbond update at step 1036980 DYNA> 1037000 2074.00000 -3760.36187 2026.13530 -5786.49717 296.95578 DYNA PROP> 21.42485 -3742.04149 2085.74579 18.32038 2172.19298 DYNA INTERN> 671.61799 982.19922 0.00000 391.87389 293.51084 DYNA EXTERN> -1848.87781 -3693.97169 0.00000 -2582.84960 0.00000 DYNA PRESS> 0.00000 -1448.12866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2074.00000 -3761.23696 2046.95366 -5808.19062 300.00697 AVER PROP> 21.31896 -3741.78181 2105.31989 19.45515 2079.06237 AVER INTERN> 673.21874 933.23680 0.00000 378.02649 307.21935 AVER EXTERN> -1824.95977 -3705.67117 0.00000 -2569.26105 0.00000 AVER PRESS> 0.00000 -1386.04158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2074.00000 1.16690 23.85399 24.55907 3.49610 FLUC PROP> 0.22326 0.42932 23.29170 1.16779 657.10526 FLUC INTERN> 17.06946 19.58106 0.00000 13.45914 10.85994 FLUC EXTERN> 18.28554 19.68042 0.00000 10.26217 0.00000 FLUC PRESS> 0.00000 438.07017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.95524583E-04 2.95524583E-04 E AT STEP 0 : -3741.9297 -3741.9297 CORR. COEFFICIENT : 0.19871109 0.19871109 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1037000 2074.00000 -3760.36187 2026.13530 -5786.49717 296.95578 DYNA PROP> 21.42485 -3734.37272 2085.74579 25.98915 2172.19298 DYNA INTERN> 671.61799 982.19922 0.00000 391.87389 293.51084 DYNA EXTERN> -1848.87781 -3693.97169 0.00000 -2582.84960 0.00000 DYNA PRESS> 0.00000 -1448.12866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037000 UPDECI: Nonbond update at step 1037020 UPDECI: Nonbond update at step 1037040 UPDECI: Nonbond update at step 1037060 UPDECI: Nonbond update at step 1037080 DYNA> 1037100 2074.20000 -3761.91117 2050.62411 -5812.53528 300.54492 DYNA PROP> 21.36355 -3741.32941 2109.03744 20.58177 1811.20140 DYNA INTERN> 680.96127 911.42723 0.00000 405.87780 300.50771 DYNA EXTERN> -1804.46491 -3736.36583 0.00000 -2570.47854 0.00000 DYNA PRESS> 0.00000 -1207.46760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037100 UPDECI: Nonbond update at step 1037120 UPDECI: Nonbond update at step 1037140 UPDECI: Nonbond update at step 1037160 UPDECI: Nonbond update at step 1037180 DYNA> 1037200 2074.40000 -3760.43959 2075.68856 -5836.12814 304.21843 DYNA PROP> 21.09626 -3740.10303 2134.13615 20.33655 2573.57532 DYNA INTERN> 666.02074 930.76873 0.00000 360.87859 298.35498 DYNA EXTERN> -1817.74650 -3710.90007 0.00000 -2563.50460 0.00000 DYNA PRESS> 0.00000 -1715.71688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1037200 2074.40000 -3760.43959 2075.68856 -5836.12814 304.21843 DYNA PROP> 21.09626 -3744.79391 2134.13615 15.64568 2573.57532 DYNA INTERN> 666.02074 930.76873 0.00000 360.87859 298.35498 DYNA EXTERN> -1817.74650 -3710.90007 0.00000 -2563.50460 0.00000 DYNA PRESS> 0.00000 -1715.71688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037200 UPDECI: Nonbond update at step 1037220 UPDECI: Nonbond update at step 1037240 UPDECI: Nonbond update at step 1037260 UPDECI: Nonbond update at step 1037280 DYNA> 1037300 2074.60000 -3759.93547 2064.23957 -5824.17503 302.54044 DYNA PROP> 21.26961 -3739.98106 2122.81520 19.95440 1617.01107 DYNA INTERN> 655.28387 919.30165 0.00000 387.89808 302.66059 DYNA EXTERN> -1822.45873 -3712.79123 0.00000 -2554.06926 0.00000 DYNA PRESS> 0.00000 -1078.00738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037300 UPDECI: Nonbond update at step 1037320 UPDECI: Nonbond update at step 1037340 UPDECI: Nonbond update at step 1037360 UPDECI: Nonbond update at step 1037380 DYNA> 1037400 2074.80000 -3760.97236 2089.76348 -5850.73584 306.28129 DYNA PROP> 21.23816 -3740.51400 2147.93513 20.45836 1765.49483 DYNA INTERN> 682.05207 933.89490 0.00000 355.27388 280.38898 DYNA EXTERN> -1862.51745 -3686.18044 0.00000 -2553.64778 0.00000 DYNA PRESS> 0.00000 -1176.99655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1037400 2074.80000 -3760.97236 2089.76348 -5850.73584 306.28129 DYNA PROP> 21.23816 -3743.06496 2147.93513 17.90740 1765.49483 DYNA INTERN> 682.05207 933.89490 0.00000 355.27388 280.38898 DYNA EXTERN> -1862.51745 -3686.18044 0.00000 -2553.64778 0.00000 DYNA PRESS> 0.00000 -1176.99655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037400 UPDECI: Nonbond update at step 1037420 UPDECI: Nonbond update at step 1037440 UPDECI: Nonbond update at step 1037460 UPDECI: Nonbond update at step 1037480 DYNA> 1037500 2075.00000 -3761.88068 2065.70188 -5827.58256 302.75476 DYNA PROP> 21.34717 -3741.13009 2123.68811 20.75060 2093.44599 DYNA INTERN> 675.50281 933.62037 0.00000 385.38235 291.46077 DYNA EXTERN> -1846.76335 -3714.25532 0.00000 -2552.53018 0.00000 DYNA PRESS> 0.00000 -1395.63066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037500 UPDECI: Nonbond update at step 1037520 UPDECI: Nonbond update at step 1037540 UPDECI: Nonbond update at step 1037560 UPDECI: Nonbond update at step 1037580 DYNA> 1037600 2075.20000 -3761.43656 2099.62546 -5861.06201 307.72669 DYNA PROP> 21.11884 -3741.38062 2157.55257 20.05593 2620.73477 DYNA INTERN> 653.58853 947.14897 0.00000 364.30779 286.89398 DYNA EXTERN> -1830.98248 -3729.68909 0.00000 -2552.32971 0.00000 DYNA PRESS> 0.00000 -1747.15651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1037600 2075.20000 -3761.43656 2099.62546 -5861.06201 307.72669 DYNA PROP> 21.11884 -3742.93041 2157.55257 18.50615 2620.73477 DYNA INTERN> 653.58853 947.14897 0.00000 364.30779 286.89398 DYNA EXTERN> -1830.98248 -3729.68909 0.00000 -2552.32971 0.00000 DYNA PRESS> 0.00000 -1747.15651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037600 UPDECI: Nonbond update at step 1037620 UPDECI: Nonbond update at step 1037640 UPDECI: Nonbond update at step 1037660 UPDECI: Nonbond update at step 1037680 DYNA> 1037700 2075.40000 -3763.02813 2087.56666 -5850.59480 305.95932 DYNA PROP> 20.67326 -3740.71802 2143.51970 22.31012 1925.99228 DYNA INTERN> 628.30349 947.39299 0.00000 367.70570 292.48924 DYNA EXTERN> -1830.94688 -3706.05919 0.00000 -2549.48015 0.00000 DYNA PRESS> 0.00000 -1283.99486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037700 UPDECI: Nonbond update at step 1037720 UPDECI: Nonbond update at step 1037740 UPDECI: Nonbond update at step 1037760 UPDECI: Nonbond update at step 1037780 DYNA> 1037800 2075.60000 -3759.90258 2045.06387 -5804.96645 299.73000 DYNA PROP> 21.16372 -3740.50840 2103.40980 19.39418 1702.05737 DYNA INTERN> 665.71956 939.37364 0.00000 375.25094 313.45164 DYNA EXTERN> -1825.80016 -3703.37829 0.00000 -2569.58377 0.00000 DYNA PRESS> 0.00000 -1134.70491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1037800 2075.60000 -3759.90258 2045.06387 -5804.96645 299.73000 DYNA PROP> 21.16372 -3745.83675 2103.40980 14.06583 1702.05737 DYNA INTERN> 665.71956 939.37364 0.00000 375.25094 313.45164 DYNA EXTERN> -1825.80016 -3703.37829 0.00000 -2569.58377 0.00000 DYNA PRESS> 0.00000 -1134.70491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037800 UPDECI: Nonbond update at step 1037820 UPDECI: Nonbond update at step 1037840 UPDECI: Nonbond update at step 1037860 UPDECI: Nonbond update at step 1037880 DYNA> 1037900 2075.80000 -3759.80359 2047.93550 -5807.73909 300.15087 DYNA PROP> 21.54010 -3741.34781 2107.80630 18.45579 2664.29223 DYNA INTERN> 685.77602 926.53960 0.00000 393.60199 298.22891 DYNA EXTERN> -1823.15362 -3711.16419 0.00000 -2577.56781 0.00000 DYNA PRESS> 0.00000 -1776.19482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1037900 UPDECI: Nonbond update at step 1037920 UPDECI: Nonbond update at step 1037940 UPDECI: Nonbond update at step 1037960 UPDECI: Nonbond update at step 1037980 DYNA> 1038000 2076.00000 -3761.31919 2038.53570 -5799.85489 298.77321 DYNA PROP> 21.18075 -3742.08541 2097.05989 19.23378 3740.34809 DYNA INTERN> 704.83008 925.90102 0.00000 411.05673 293.11209 DYNA EXTERN> -1834.68811 -3709.46946 0.00000 -2590.59724 0.00000 DYNA PRESS> 0.00000 -2493.56539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2076.00000 -3760.49828 2054.59190 -5815.09019 301.12645 AVER PROP> 21.35931 -3740.90246 2113.37995 19.59582 2134.81406 AVER INTERN> 672.93975 936.69973 0.00000 380.28161 302.62287 AVER EXTERN> -1830.01734 -3713.71161 0.00000 -2563.90519 0.00000 AVER PRESS> 0.00000 -1423.20937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2076.00000 1.16236 23.82454 24.50665 3.49179 FLUC PROP> 0.21417 0.56870 23.18776 1.13179 681.90969 FLUC INTERN> 18.51779 19.00801 0.00000 13.72066 12.56760 FLUC EXTERN> 20.23474 18.74956 0.00000 11.94028 0.00000 FLUC PRESS> 0.00000 454.60646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.26117694E-04 -2.26117694E-04 E AT STEP 0 : -3740.7893 -3740.7893 CORR. COEFFICIENT : -0.11477912 -0.11477912 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1038000 2076.00000 -3761.31919 2038.53570 -5799.85489 298.77321 DYNA PROP> 21.18075 -3738.32069 2097.05989 22.99850 3740.34809 DYNA INTERN> 704.83008 925.90102 0.00000 411.05673 293.11209 DYNA EXTERN> -1834.68811 -3709.46946 0.00000 -2590.59724 0.00000 DYNA PRESS> 0.00000 -2493.56539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038000 UPDECI: Nonbond update at step 1038020 UPDECI: Nonbond update at step 1038040 UPDECI: Nonbond update at step 1038060 UPDECI: Nonbond update at step 1038080 DYNA> 1038100 2076.20000 -3761.64218 2088.41908 -5850.06126 306.08425 DYNA PROP> 21.14687 -3741.86080 2146.33416 19.78138 2675.98535 DYNA INTERN> 663.35895 931.87253 0.00000 373.15835 307.44928 DYNA EXTERN> -1808.09592 -3740.79703 0.00000 -2577.00743 0.00000 DYNA PRESS> 0.00000 -1783.99023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038100 UPDECI: Nonbond update at step 1038120 UPDECI: Nonbond update at step 1038140 UPDECI: Nonbond update at step 1038160 UPDECI: Nonbond update at step 1038180 DYNA> 1038200 2076.40000 -3760.18473 2075.01918 -5835.20391 304.12033 DYNA PROP> 21.10137 -3740.66863 2133.04443 19.51610 2266.61771 DYNA INTERN> 655.82657 920.73580 0.00000 384.61608 301.54088 DYNA EXTERN> -1805.52873 -3731.75653 0.00000 -2560.63797 0.00000 DYNA PRESS> 0.00000 -1511.07847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99258 OLD TEMPERATURE - 304.1203 NEW TEMPERATURE - 299.6235 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755509E-02 54.601729 VELOCITY : 6.26457469E-15 -3.02879080E-14 1.59028630E-04 ANGULAR MOMENTUM : 2.7183023 -14.436103 2.76646905E-08 KINETIC ENERGY : 3.58364252E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1038200 2076.40000 -3790.86703 2044.33688 -5835.20391 299.62345 DYNA PROP> 21.10137 -3771.53363 2102.35481 19.33340 2262.92606 DYNA INTERN> 655.82657 920.73580 0.00000 384.61608 301.54088 DYNA EXTERN> -1805.52873 -3731.75653 0.00000 -2560.63797 0.00000 DYNA PRESS> 0.00000 -1508.61737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038200 UPDECI: Nonbond update at step 1038220 UPDECI: Nonbond update at step 1038240 UPDECI: Nonbond update at step 1038260 UPDECI: Nonbond update at step 1038280 DYNA> 1038300 2076.60000 -3792.17242 2044.86493 -5837.03734 299.70084 DYNA PROP> 21.08665 -3772.31390 2102.37525 19.85852 2965.29466 DYNA INTERN> 678.65229 957.27919 0.00000 363.09199 294.43256 DYNA EXTERN> -1837.10779 -3724.46120 0.00000 -2568.92439 0.00000 DYNA PRESS> 0.00000 -1976.86311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038300 UPDECI: Nonbond update at step 1038320 UPDECI: Nonbond update at step 1038340 UPDECI: Nonbond update at step 1038360 UPDECI: Nonbond update at step 1038380 DYNA> 1038400 2076.80000 -3792.43175 2023.06014 -5815.49189 296.50507 DYNA PROP> 21.02915 -3771.85590 2079.96645 20.57585 1386.31658 DYNA INTERN> 642.15076 911.04193 0.00000 357.03121 307.88607 DYNA EXTERN> -1748.13536 -3726.39529 0.00000 -2559.07120 0.00000 DYNA PRESS> 0.00000 -924.21105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1038400 2076.80000 -3792.43175 2023.06014 -5815.49189 296.50507 DYNA PROP> 21.02915 -3769.44109 2079.96645 22.99066 1386.31658 DYNA INTERN> 642.15076 911.04193 0.00000 357.03121 307.88607 DYNA EXTERN> -1748.13536 -3726.39529 0.00000 -2559.07120 0.00000 DYNA PRESS> 0.00000 -924.21105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038400 UPDECI: Nonbond update at step 1038420 UPDECI: Nonbond update at step 1038440 UPDECI: Nonbond update at step 1038460 UPDECI: Nonbond update at step 1038480 DYNA> 1038500 2077.00000 -3792.24310 2081.39130 -5873.63440 305.05424 DYNA PROP> 20.86812 -3771.76021 2137.37068 20.48289 2315.39591 DYNA INTERN> 659.94752 940.26388 0.00000 380.62414 289.21125 DYNA EXTERN> -1836.12863 -3735.37602 0.00000 -2572.17655 0.00000 DYNA PRESS> 0.00000 -1543.59727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038500 UPDECI: Nonbond update at step 1038520 UPDECI: Nonbond update at step 1038540 UPDECI: Nonbond update at step 1038560 UPDECI: Nonbond update at step 1038580 DYNA> 1038600 2077.20000 -3788.60253 2018.24253 -5806.84505 295.79899 DYNA PROP> 21.64564 -3772.17693 2078.09190 16.42560 2359.12225 DYNA INTERN> 676.71640 955.57610 0.00000 362.89486 330.55351 DYNA EXTERN> -1844.56817 -3720.48355 0.00000 -2567.53421 0.00000 DYNA PRESS> 0.00000 -1572.74817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1038600 2077.20000 -3788.60253 2018.24253 -5806.84505 295.79899 DYNA PROP> 21.64564 -3772.31702 2078.09190 16.28550 2359.12225 DYNA INTERN> 676.71640 955.57610 0.00000 362.89486 330.55351 DYNA EXTERN> -1844.56817 -3720.48355 0.00000 -2567.53421 0.00000 DYNA PRESS> 0.00000 -1572.74817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038600 UPDECI: Nonbond update at step 1038620 UPDECI: Nonbond update at step 1038640 UPDECI: Nonbond update at step 1038660 UPDECI: Nonbond update at step 1038680 DYNA> 1038700 2077.40000 -3791.60343 2051.78484 -5843.38827 300.71504 DYNA PROP> 20.72284 -3771.18749 2108.10256 20.41595 1258.58816 DYNA INTERN> 631.46532 937.46274 0.00000 356.99726 314.56430 DYNA EXTERN> -1813.15646 -3698.95171 0.00000 -2571.76972 0.00000 DYNA PRESS> 0.00000 -839.05877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038700 UPDECI: Nonbond update at step 1038720 UPDECI: Nonbond update at step 1038740 UPDECI: Nonbond update at step 1038760 UPDECI: Nonbond update at step 1038780 DYNA> 1038800 2077.60000 -3791.92413 2040.77349 -5832.69763 299.10119 DYNA PROP> 20.93339 -3771.06016 2096.90042 20.86397 1843.08788 DYNA INTERN> 673.23320 929.85929 0.00000 375.45969 301.21540 DYNA EXTERN> -1815.01486 -3721.92882 0.00000 -2575.52153 0.00000 DYNA PRESS> 0.00000 -1228.72525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1038800 2077.60000 -3791.92413 2040.77349 -5832.69763 299.10119 DYNA PROP> 20.93339 -3772.88610 2096.90042 19.03803 1843.08788 DYNA INTERN> 673.23320 929.85929 0.00000 375.45969 301.21540 DYNA EXTERN> -1815.01486 -3721.92882 0.00000 -2575.52153 0.00000 DYNA PRESS> 0.00000 -1228.72525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038800 UPDECI: Nonbond update at step 1038820 UPDECI: Nonbond update at step 1038840 UPDECI: Nonbond update at step 1038860 UPDECI: Nonbond update at step 1038880 DYNA> 1038900 2077.80000 -3789.35731 2037.31293 -5826.67024 298.59400 DYNA PROP> 21.23642 -3770.51552 2095.35175 18.84179 2654.04697 DYNA INTERN> 685.31248 918.88313 0.00000 383.98595 299.79226 DYNA EXTERN> -1853.99101 -3684.36997 0.00000 -2576.28308 0.00000 DYNA PRESS> 0.00000 -1769.36465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1038900 UPDECI: Nonbond update at step 1038920 UPDECI: Nonbond update at step 1038940 UPDECI: Nonbond update at step 1038960 UPDECI: Nonbond update at step 1038980 DYNA> 1039000 2078.00000 -3789.86895 2053.85994 -5843.72889 301.01918 DYNA PROP> 20.96227 -3769.89834 2110.98967 19.97061 1851.45303 DYNA INTERN> 654.68850 900.17357 0.00000 370.14028 323.56542 DYNA EXTERN> -1874.01816 -3664.42246 0.00000 -2553.85604 0.00000 DYNA PRESS> 0.00000 -1234.30202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2078.00000 -3784.76993 2039.56461 -5824.33455 298.92401 AVER PROP> 21.15820 -3765.52962 2097.28988 19.24031 2110.66738 AVER INTERN> 665.27463 935.41167 0.00000 374.86155 306.96020 AVER EXTERN> -1828.92876 -3707.62709 0.00000 -2570.28675 0.00000 AVER PRESS> 0.00000 -1407.11159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2078.00000 11.96107 26.36200 24.54562 3.86368 FLUC PROP> 0.21519 12.00312 25.88703 1.10949 719.13042 FLUC INTERN> 18.36129 20.14439 0.00000 12.93300 12.31586 FLUC EXTERN> 24.23045 21.31605 0.00000 7.51422 0.00000 FLUC PRESS> 0.00000 479.42028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.75234779E-02 -2.75234779E-02 E AT STEP 0 : -3751.7541 -3751.7541 CORR. COEFFICIENT : -0.66193938 -0.66193938 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1039000 2078.00000 -3789.86895 2053.85994 -5843.72889 301.01918 DYNA PROP> 20.96227 -3770.90349 2110.98967 18.96546 1851.45303 DYNA INTERN> 654.68850 900.17357 0.00000 370.14028 323.56542 DYNA EXTERN> -1874.01816 -3664.42246 0.00000 -2553.85604 0.00000 DYNA PRESS> 0.00000 -1234.30202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039000 UPDECI: Nonbond update at step 1039020 UPDECI: Nonbond update at step 1039040 UPDECI: Nonbond update at step 1039060 UPDECI: Nonbond update at step 1039080 DYNA> 1039100 2078.20000 -3789.76485 2022.94770 -5812.71254 296.48859 DYNA PROP> 20.96711 -3768.67149 2079.65178 21.09335 1748.33141 DYNA INTERN> 660.49345 939.44553 0.00000 367.55000 294.68513 DYNA EXTERN> -1846.73213 -3679.46854 0.00000 -2548.68598 0.00000 DYNA PRESS> 0.00000 -1165.55428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039100 UPDECI: Nonbond update at step 1039120 UPDECI: Nonbond update at step 1039140 UPDECI: Nonbond update at step 1039160 UPDECI: Nonbond update at step 1039180 DYNA> 1039200 2078.40000 -3787.90456 2014.92692 -5802.83148 295.31305 DYNA PROP> 21.58022 -3768.78798 2073.71458 19.11658 1761.66550 DYNA INTERN> 716.19717 884.20857 0.00000 385.28967 279.66694 DYNA EXTERN> -1843.73535 -3687.20507 0.00000 -2537.25340 0.00000 DYNA PRESS> 0.00000 -1174.44367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1039200 2078.40000 -3787.90456 2014.92692 -5802.83148 295.31305 DYNA PROP> 21.58022 -3767.17990 2073.71458 20.72465 1761.66550 DYNA INTERN> 716.19717 884.20857 0.00000 385.28967 279.66694 DYNA EXTERN> -1843.73535 -3687.20507 0.00000 -2537.25340 0.00000 DYNA PRESS> 0.00000 -1174.44367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039200 UPDECI: Nonbond update at step 1039220 UPDECI: Nonbond update at step 1039240 UPDECI: Nonbond update at step 1039260 UPDECI: Nonbond update at step 1039280 DYNA> 1039300 2078.60000 -3789.20687 2068.55148 -5857.75835 303.17241 DYNA PROP> 21.33435 -3769.05546 2127.29829 20.15141 1372.74281 DYNA INTERN> 662.91324 924.97667 0.00000 352.97833 315.74144 DYNA EXTERN> -1869.56952 -3699.72923 0.00000 -2545.06929 0.00000 DYNA PRESS> 0.00000 -915.16187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039300 UPDECI: Nonbond update at step 1039320 UPDECI: Nonbond update at step 1039340 UPDECI: Nonbond update at step 1039360 UPDECI: Nonbond update at step 1039380 DYNA> 1039400 2078.80000 -3790.20623 2065.65801 -5855.86424 302.74833 DYNA PROP> 21.22517 -3769.84421 2123.34579 20.36202 1443.40569 DYNA INTERN> 651.06552 912.03221 0.00000 344.82887 305.60035 DYNA EXTERN> -1828.45832 -3688.30549 0.00000 -2552.62737 0.00000 DYNA PRESS> 0.00000 -962.27046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1039400 2078.80000 -3790.20623 2065.65801 -5855.86424 302.74833 DYNA PROP> 21.22517 -3777.27486 2123.34579 12.93137 1443.40569 DYNA INTERN> 651.06552 912.03221 0.00000 344.82887 305.60035 DYNA EXTERN> -1828.45832 -3688.30549 0.00000 -2552.62737 0.00000 DYNA PRESS> 0.00000 -962.27046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039400 UPDECI: Nonbond update at step 1039420 UPDECI: Nonbond update at step 1039440 UPDECI: Nonbond update at step 1039460 UPDECI: Nonbond update at step 1039480 DYNA> 1039500 2079.00000 -3788.74183 2004.77397 -5793.51580 293.82500 DYNA PROP> 21.33924 -3769.52791 2063.49620 19.21392 1620.81150 DYNA INTERN> 655.88496 970.45450 0.00000 345.59743 289.85020 DYNA EXTERN> -1813.26293 -3697.03007 0.00000 -2545.00988 0.00000 DYNA PRESS> 0.00000 -1080.54100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039500 UPDECI: Nonbond update at step 1039520 UPDECI: Nonbond update at step 1039540 UPDECI: Nonbond update at step 1039560 UPDECI: Nonbond update at step 1039580 DYNA> 1039600 2079.20000 -3788.18952 2060.13557 -5848.32509 301.93895 DYNA PROP> 21.53655 -3768.86874 2119.33322 19.32078 1228.91613 DYNA INTERN> 679.83405 910.84124 0.00000 388.80441 284.02419 DYNA EXTERN> -1816.40157 -3749.82695 0.00000 -2545.60047 0.00000 DYNA PRESS> 0.00000 -819.27742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1039600 2079.20000 -3788.18952 2060.13557 -5848.32509 301.93895 DYNA PROP> 21.53655 -3768.85012 2119.33322 19.33941 1228.91613 DYNA INTERN> 679.83405 910.84124 0.00000 388.80441 284.02419 DYNA EXTERN> -1816.40157 -3749.82695 0.00000 -2545.60047 0.00000 DYNA PRESS> 0.00000 -819.27742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039600 UPDECI: Nonbond update at step 1039620 UPDECI: Nonbond update at step 1039640 UPDECI: Nonbond update at step 1039660 UPDECI: Nonbond update at step 1039680 DYNA> 1039700 2079.40000 -3789.49377 2043.45928 -5832.95306 299.49483 DYNA PROP> 21.16385 -3769.36840 2101.22269 20.12537 3006.89442 DYNA INTERN> 666.93266 944.66663 0.00000 356.96857 309.81050 DYNA EXTERN> -1879.39185 -3674.21494 0.00000 -2557.72462 0.00000 DYNA PRESS> 0.00000 -2004.59628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039700 UPDECI: Nonbond update at step 1039720 UPDECI: Nonbond update at step 1039740 UPDECI: Nonbond update at step 1039760 UPDECI: Nonbond update at step 1039780 DYNA> 1039800 2079.60000 -3787.41670 2011.16988 -5798.58658 294.76241 DYNA PROP> 21.52517 -3769.28925 2071.05333 18.12745 670.87892 DYNA INTERN> 651.42993 947.28618 0.00000 360.29713 305.42095 DYNA EXTERN> -1823.10837 -3692.45476 0.00000 -2547.45763 0.00000 DYNA PRESS> 0.00000 -447.25261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1039800 2079.60000 -3787.41670 2011.16988 -5798.58658 294.76241 DYNA PROP> 21.52517 -3764.69273 2071.05333 22.72396 670.87892 DYNA INTERN> 651.42993 947.28618 0.00000 360.29713 305.42095 DYNA EXTERN> -1823.10837 -3692.45476 0.00000 -2547.45763 0.00000 DYNA PRESS> 0.00000 -447.25261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039800 UPDECI: Nonbond update at step 1039820 UPDECI: Nonbond update at step 1039840 UPDECI: Nonbond update at step 1039860 UPDECI: Nonbond update at step 1039880 DYNA> 1039900 2079.80000 -3786.64688 1998.29463 -5784.94151 292.87538 DYNA PROP> 21.57289 -3768.84974 2058.56917 17.79714 1420.35108 DYNA INTERN> 664.91654 974.12778 0.00000 370.49271 316.13458 DYNA EXTERN> -1872.95356 -3682.74242 0.00000 -2554.91715 0.00000 DYNA PRESS> 0.00000 -946.90072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1039900 UPDECI: Nonbond update at step 1039920 UPDECI: Nonbond update at step 1039940 UPDECI: Nonbond update at step 1039960 UPDECI: Nonbond update at step 1039980 DYNA> 1040000 2080.00000 -3788.21835 2039.03641 -5827.25476 298.84660 DYNA PROP> 21.15510 -3768.31742 2096.89724 19.90093 1344.41205 DYNA INTERN> 655.46932 944.15584 0.00000 355.42926 322.85489 DYNA EXTERN> -1863.97988 -3675.48238 0.00000 -2565.70181 0.00000 DYNA PRESS> 0.00000 -896.27470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2080.00000 -3788.66403 2034.01593 -5822.67996 298.11078 AVER PROP> 21.33633 -3769.13136 2092.61734 19.53268 2051.56746 AVER INTERN> 671.78258 936.03838 0.00000 364.58373 299.49002 AVER EXTERN> -1848.72501 -3695.53797 0.00000 -2550.31169 0.00000 AVER PRESS> 0.00000 -1367.71164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2080.00000 1.17557 24.65409 25.37108 3.61337 FLUC PROP> 0.23022 0.41102 23.98408 1.20874 788.59042 FLUC INTERN> 19.29280 20.73390 0.00000 12.77530 12.79567 FLUC EXTERN> 15.60325 17.94822 0.00000 6.93326 0.00000 FLUC PRESS> 0.00000 525.72695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.08064441E-05 8.08064441E-05 E AT STEP 0 : -3769.1718 -3769.1718 CORR. COEFFICIENT : 5.67532583E-02 5.67532583E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1040000 2080.00000 -3788.21835 2039.03641 -5827.25476 298.84660 DYNA PROP> 21.15510 -3770.01017 2096.89724 18.20817 1344.41205 DYNA INTERN> 655.46932 944.15584 0.00000 355.42926 322.85489 DYNA EXTERN> -1863.97988 -3675.48238 0.00000 -2565.70181 0.00000 DYNA PRESS> 0.00000 -896.27470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040000 UPDECI: Nonbond update at step 1040020 UPDECI: Nonbond update at step 1040040 UPDECI: Nonbond update at step 1040060 UPDECI: Nonbond update at step 1040080 DYNA> 1040100 2080.20000 -3788.83004 2040.66794 -5829.49798 299.08572 DYNA PROP> 21.24533 -3769.49553 2099.55623 19.33451 1826.14655 DYNA INTERN> 664.61762 915.68411 0.00000 380.30120 291.60884 DYNA EXTERN> -1824.81761 -3693.94680 0.00000 -2562.94534 0.00000 DYNA PRESS> 0.00000 -1217.43103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040100 UPDECI: Nonbond update at step 1040120 UPDECI: Nonbond update at step 1040140 UPDECI: Nonbond update at step 1040160 UPDECI: Nonbond update at step 1040180 DYNA> 1040200 2080.40000 -3789.27817 2013.84134 -5803.11951 295.15394 DYNA PROP> 21.38172 -3769.52079 2072.76493 19.75738 3376.80977 DYNA INTERN> 700.36945 928.50982 0.00000 376.34670 296.99923 DYNA EXTERN> -1855.98807 -3685.63787 0.00000 -2563.71877 0.00000 DYNA PRESS> 0.00000 -2251.20651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1040200 2080.40000 -3789.27817 2013.84134 -5803.11951 295.15394 DYNA PROP> 21.38172 -3771.67707 2072.76493 17.60110 3376.80977 DYNA INTERN> 700.36945 928.50982 0.00000 376.34670 296.99923 DYNA EXTERN> -1855.98807 -3685.63787 0.00000 -2563.71877 0.00000 DYNA PRESS> 0.00000 -2251.20651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040200 UPDECI: Nonbond update at step 1040220 UPDECI: Nonbond update at step 1040240 UPDECI: Nonbond update at step 1040260 UPDECI: Nonbond update at step 1040280 DYNA> 1040300 2080.60000 -3786.67376 2011.30073 -5797.97450 294.78158 DYNA PROP> 21.83725 -3769.35968 2072.19802 17.31409 3889.96861 DYNA INTERN> 720.73124 916.75227 0.00000 380.93726 309.00104 DYNA EXTERN> -1872.82448 -3704.76853 0.00000 -2547.80329 0.00000 DYNA PRESS> 0.00000 -2593.31241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040300 UPDECI: Nonbond update at step 1040320 UPDECI: Nonbond update at step 1040340 UPDECI: Nonbond update at step 1040360 UPDECI: Nonbond update at step 1040380 DYNA> 1040400 2080.80000 -3788.07846 2029.49276 -5817.57123 297.44786 DYNA PROP> 21.35991 -3768.01576 2088.02913 20.06271 2720.81599 DYNA INTERN> 665.92069 923.21534 0.00000 379.62216 313.44403 DYNA EXTERN> -1882.26620 -3675.23180 0.00000 -2542.27545 0.00000 DYNA PRESS> 0.00000 -1813.87733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1040400 2080.80000 -3788.07846 2029.49276 -5817.57123 297.44786 DYNA PROP> 21.35991 -3769.50132 2088.02913 18.57714 2720.81599 DYNA INTERN> 665.92069 923.21534 0.00000 379.62216 313.44403 DYNA EXTERN> -1882.26620 -3675.23180 0.00000 -2542.27545 0.00000 DYNA PRESS> 0.00000 -1813.87733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040400 UPDECI: Nonbond update at step 1040420 UPDECI: Nonbond update at step 1040440 UPDECI: Nonbond update at step 1040460 UPDECI: Nonbond update at step 1040480 DYNA> 1040500 2081.00000 -3788.29586 2029.52487 -5817.82073 297.45256 DYNA PROP> 21.47071 -3768.72577 2088.87445 19.57008 2105.03080 DYNA INTERN> 661.63848 937.05477 0.00000 385.64482 308.82300 DYNA EXTERN> -1846.22361 -3708.93694 0.00000 -2555.82124 0.00000 DYNA PRESS> 0.00000 -1403.35387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040500 UPDECI: Nonbond update at step 1040520 UPDECI: Nonbond update at step 1040540 UPDECI: Nonbond update at step 1040560 UPDECI: Nonbond update at step 1040580 DYNA> 1040600 2081.20000 -3788.81449 2080.31024 -5869.12472 304.89580 DYNA PROP> 21.26369 -3768.25985 2138.67963 20.55463 1776.82570 DYNA INTERN> 659.46102 922.70215 0.00000 390.87677 298.50726 DYNA EXTERN> -1863.03818 -3713.11376 0.00000 -2564.51998 0.00000 DYNA PRESS> 0.00000 -1184.55047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1040600 2081.20000 -3788.81449 2080.31024 -5869.12472 304.89580 DYNA PROP> 21.26369 -3766.29390 2138.67963 22.52059 1776.82570 DYNA INTERN> 659.46102 922.70215 0.00000 390.87677 298.50726 DYNA EXTERN> -1863.03818 -3713.11376 0.00000 -2564.51998 0.00000 DYNA PRESS> 0.00000 -1184.55047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040600 UPDECI: Nonbond update at step 1040620 UPDECI: Nonbond update at step 1040640 UPDECI: Nonbond update at step 1040660 UPDECI: Nonbond update at step 1040680 DYNA> 1040700 2081.40000 -3787.43322 2025.05974 -5812.49296 296.79814 DYNA PROP> 21.43603 -3768.78604 2084.48944 18.64718 1404.18739 DYNA INTERN> 667.36425 958.85077 0.00000 375.14221 291.18650 DYNA EXTERN> -1822.01870 -3705.52204 0.00000 -2577.49595 0.00000 DYNA PRESS> 0.00000 -936.12493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040700 UPDECI: Nonbond update at step 1040720 UPDECI: Nonbond update at step 1040740 UPDECI: Nonbond update at step 1040760 UPDECI: Nonbond update at step 1040780 DYNA> 1040800 2081.60000 -3791.44086 2037.11994 -5828.56080 298.56572 DYNA PROP> 21.02328 -3769.39193 2093.40879 22.04893 3029.11278 DYNA INTERN> 689.33329 952.24463 0.00000 391.68694 277.37138 DYNA EXTERN> -1886.08123 -3668.61411 0.00000 -2584.50170 0.00000 DYNA PRESS> 0.00000 -2019.40852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1040800 2081.60000 -3791.44086 2037.11994 -5828.56080 298.56572 DYNA PROP> 21.02328 -3767.91682 2093.40879 23.52404 3029.11278 DYNA INTERN> 689.33329 952.24463 0.00000 391.68694 277.37138 DYNA EXTERN> -1886.08123 -3668.61411 0.00000 -2584.50170 0.00000 DYNA PRESS> 0.00000 -2019.40852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040800 UPDECI: Nonbond update at step 1040820 UPDECI: Nonbond update at step 1040840 UPDECI: Nonbond update at step 1040860 UPDECI: Nonbond update at step 1040880 DYNA> 1040900 2081.80000 -3790.52320 2052.49087 -5843.01407 300.81852 DYNA PROP> 21.06058 -3769.67179 2109.15593 20.85141 1694.76975 DYNA INTERN> 664.86215 937.56826 0.00000 363.36170 302.08865 DYNA EXTERN> -1824.87055 -3690.90665 0.00000 -2595.11764 0.00000 DYNA PRESS> 0.00000 -1129.84650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1040900 UPDECI: Nonbond update at step 1040920 UPDECI: Nonbond update at step 1040940 UPDECI: Nonbond update at step 1040960 UPDECI: Nonbond update at step 1040980 DYNA> 1041000 2082.00000 -3788.32731 1986.01513 -5774.34244 291.07566 DYNA PROP> 21.51429 -3770.39285 2045.76584 17.93446 4044.05449 DYNA INTERN> 710.07241 968.75311 0.00000 395.17649 295.54574 DYNA EXTERN> -1853.28858 -3703.26135 0.00000 -2587.34025 0.00000 DYNA PRESS> 0.00000 -2696.03633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2082.00000 -3788.63053 2032.11325 -5820.74378 297.83192 AVER PROP> 21.38023 -3769.07428 2090.78197 19.55625 2135.23906 AVER INTERN> 675.38112 932.91332 0.00000 380.46930 301.39926 AVER EXTERN> -1847.39998 -3696.54161 0.00000 -2566.96518 0.00000 AVER PRESS> 0.00000 -1423.49271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2082.00000 1.11184 22.18325 22.72726 3.25124 FLUC PROP> 0.20681 0.63002 21.63353 1.04271 703.24886 FLUC INTERN> 17.43704 21.27779 0.00000 11.14541 12.47919 FLUC EXTERN> 24.95978 17.72813 0.00000 16.15781 0.00000 FLUC PRESS> 0.00000 468.83257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.26669048E-04 -7.26669048E-04 E AT STEP 0 : -3768.7106 -3768.7106 CORR. COEFFICIENT : -0.33295993 -0.33295993 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1041000 2082.00000 -3788.32731 1986.01513 -5774.34244 291.07566 DYNA PROP> 21.51429 -3767.67630 2045.76584 20.65100 4044.05449 DYNA INTERN> 710.07241 968.75311 0.00000 395.17649 295.54574 DYNA EXTERN> -1853.28858 -3703.26135 0.00000 -2587.34025 0.00000 DYNA PRESS> 0.00000 -2696.03633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041000 UPDECI: Nonbond update at step 1041020 UPDECI: Nonbond update at step 1041040 UPDECI: Nonbond update at step 1041060 UPDECI: Nonbond update at step 1041080 DYNA> 1041100 2082.20000 -3787.45521 2025.47335 -5812.92856 296.85876 DYNA PROP> 21.58881 -3769.05181 2084.81738 18.40340 2234.60042 DYNA INTERN> 692.67669 932.82479 0.00000 389.42441 294.00692 DYNA EXTERN> -1831.50516 -3711.11353 0.00000 -2579.24268 0.00000 DYNA PRESS> 0.00000 -1489.73361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041100 UPDECI: Nonbond update at step 1041120 UPDECI: Nonbond update at step 1041140 UPDECI: Nonbond update at step 1041160 UPDECI: Nonbond update at step 1041180 DYNA> 1041200 2082.40000 -3788.29800 2046.24159 -5834.53959 299.90261 DYNA PROP> 21.16529 -3768.52732 2104.36160 19.77067 2922.03879 DYNA INTERN> 672.98580 947.41906 0.00000 368.18573 313.54059 DYNA EXTERN> -1859.46826 -3703.99978 0.00000 -2573.20273 0.00000 DYNA PRESS> 0.00000 -1948.02586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1041200 2082.40000 -3788.29800 2046.24159 -5834.53959 299.90261 DYNA PROP> 21.16529 -3766.00304 2104.36160 22.29496 2922.03879 DYNA INTERN> 672.98580 947.41906 0.00000 368.18573 313.54059 DYNA EXTERN> -1859.46826 -3703.99978 0.00000 -2573.20273 0.00000 DYNA PRESS> 0.00000 -1948.02586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041200 UPDECI: Nonbond update at step 1041220 UPDECI: Nonbond update at step 1041240 UPDECI: Nonbond update at step 1041260 UPDECI: Nonbond update at step 1041280 DYNA> 1041300 2082.60000 -3786.95582 2031.33586 -5818.29168 297.71799 DYNA PROP> 21.52163 -3768.73243 2090.75806 18.22339 2966.69102 DYNA INTERN> 678.00833 959.61359 0.00000 352.90751 310.54086 DYNA EXTERN> -1831.54644 -3718.97170 0.00000 -2568.84383 0.00000 DYNA PRESS> 0.00000 -1977.79401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041300 UPDECI: Nonbond update at step 1041320 UPDECI: Nonbond update at step 1041340 UPDECI: Nonbond update at step 1041360 UPDECI: Nonbond update at step 1041380 DYNA> 1041400 2082.80000 -3790.40066 2089.53464 -5879.93530 306.24775 DYNA PROP> 20.71132 -3767.90936 2144.71774 22.49130 657.44624 DYNA INTERN> 630.47959 929.70820 0.00000 381.29559 312.90757 DYNA EXTERN> -1832.36488 -3739.03371 0.00000 -2562.92767 0.00000 DYNA PRESS> 0.00000 -438.29749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1041400 2082.80000 -3790.40066 2089.53464 -5879.93530 306.24775 DYNA PROP> 20.71132 -3774.88715 2144.71774 15.51351 657.44624 DYNA INTERN> 630.47959 929.70820 0.00000 381.29559 312.90757 DYNA EXTERN> -1832.36488 -3739.03371 0.00000 -2562.92767 0.00000 DYNA PRESS> 0.00000 -438.29749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041400 UPDECI: Nonbond update at step 1041420 UPDECI: Nonbond update at step 1041440 UPDECI: Nonbond update at step 1041460 UPDECI: Nonbond update at step 1041480 DYNA> 1041500 2083.00000 -3784.80520 1982.89738 -5767.70258 290.61871 DYNA PROP> 21.93230 -3768.53407 2043.62524 16.27113 1907.48702 DYNA INTERN> 689.04650 937.16567 0.00000 399.67324 324.98941 DYNA EXTERN> -1868.97057 -3690.78277 0.00000 -2558.82406 0.00000 DYNA PRESS> 0.00000 -1271.65802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041500 UPDECI: Nonbond update at step 1041520 UPDECI: Nonbond update at step 1041540 UPDECI: Nonbond update at step 1041560 UPDECI: Nonbond update at step 1041580 DYNA> 1041600 2083.20000 -3787.09523 2062.33602 -5849.43126 302.26145 DYNA PROP> 21.33610 -3767.37722 2120.34391 19.71801 2355.26361 DYNA INTERN> 691.62010 909.14729 0.00000 393.75083 276.27602 DYNA EXTERN> -1856.48379 -3712.72363 0.00000 -2551.01808 0.00000 DYNA PRESS> 0.00000 -1570.17574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1041600 2083.20000 -3787.09523 2062.33602 -5849.43126 302.26145 DYNA PROP> 21.33610 -3765.22550 2120.34391 21.86973 2355.26361 DYNA INTERN> 691.62010 909.14729 0.00000 393.75083 276.27602 DYNA EXTERN> -1856.48379 -3712.72363 0.00000 -2551.01808 0.00000 DYNA PRESS> 0.00000 -1570.17574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041600 UPDECI: Nonbond update at step 1041620 UPDECI: Nonbond update at step 1041640 UPDECI: Nonbond update at step 1041660 UPDECI: Nonbond update at step 1041680 DYNA> 1041700 2083.40000 -3785.68340 2038.64624 -5824.32964 298.78941 DYNA PROP> 21.36885 -3767.24176 2097.91119 18.44165 2190.28434 DYNA INTERN> 674.24830 944.20815 0.00000 367.54552 298.97738 DYNA EXTERN> -1800.99874 -3747.36502 0.00000 -2560.94524 0.00000 DYNA PRESS> 0.00000 -1460.18956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041700 UPDECI: Nonbond update at step 1041720 UPDECI: Nonbond update at step 1041740 UPDECI: Nonbond update at step 1041760 UPDECI: Nonbond update at step 1041780 DYNA> 1041800 2083.60000 -3787.28227 2017.96369 -5805.24596 295.75812 DYNA PROP> 21.40671 -3767.90590 2076.18923 19.37637 2879.12515 DYNA INTERN> 670.34216 964.63822 0.00000 378.54634 299.01635 DYNA EXTERN> -1861.67419 -3678.79926 0.00000 -2577.31557 0.00000 DYNA PRESS> 0.00000 -1919.41677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1041800 2083.60000 -3787.28227 2017.96369 -5805.24596 295.75812 DYNA PROP> 21.40671 -3765.31956 2076.18923 21.96271 2879.12515 DYNA INTERN> 670.34216 964.63822 0.00000 378.54634 299.01635 DYNA EXTERN> -1861.67419 -3678.79926 0.00000 -2577.31557 0.00000 DYNA PRESS> 0.00000 -1919.41677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041800 UPDECI: Nonbond update at step 1041820 UPDECI: Nonbond update at step 1041840 UPDECI: Nonbond update at step 1041860 UPDECI: Nonbond update at step 1041880 DYNA> 1041900 2083.80000 -3787.75048 2042.63489 -5830.38536 299.37400 DYNA PROP> 21.30033 -3767.78666 2100.45968 19.96382 1766.72264 DYNA INTERN> 663.54591 930.03093 0.00000 368.06949 308.64784 DYNA EXTERN> -1797.18218 -3723.48385 0.00000 -2580.01351 0.00000 DYNA PRESS> 0.00000 -1177.81509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1041900 UPDECI: Nonbond update at step 1041920 UPDECI: Nonbond update at step 1041940 UPDECI: Nonbond update at step 1041960 UPDECI: Nonbond update at step 1041980 DYNA> 1042000 2084.00000 -3787.02384 2069.90234 -5856.92618 303.37039 DYNA PROP> 21.34693 -3767.62487 2128.18097 19.39897 2726.39706 DYNA INTERN> 674.23494 909.24863 0.00000 374.05265 303.62931 DYNA EXTERN> -1805.41357 -3734.89668 0.00000 -2577.78146 0.00000 DYNA PRESS> 0.00000 -1817.59804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2084.00000 -3787.58641 2037.58458 -5825.17099 298.63381 AVER PROP> 21.30260 -3768.16384 2095.85260 19.42257 2097.84793 AVER INTERN> 671.27019 940.53299 0.00000 372.07916 304.49728 AVER EXTERN> -1833.17436 -3711.23054 0.00000 -2569.14571 0.00000 AVER PRESS> 0.00000 -1398.56529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2084.00000 1.34426 24.13229 24.88040 3.53689 FLUC PROP> 0.23572 0.66528 23.40424 1.28139 740.49226 FLUC INTERN> 18.43129 18.47333 0.00000 13.61682 11.81313 FLUC EXTERN> 19.81625 17.36008 0.00000 10.09163 0.00000 FLUC PRESS> 0.00000 493.66150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71138807E-03 1.71138807E-03 E AT STEP 0 : -3769.0204 -3769.0204 CORR. COEFFICIENT : 0.74259410 0.74259410 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1042000 2084.00000 -3787.02384 2069.90234 -5856.92618 303.37039 DYNA PROP> 21.34693 -3767.34436 2128.18097 19.67948 2726.39706 DYNA INTERN> 674.23494 909.24863 0.00000 374.05265 303.62931 DYNA EXTERN> -1805.41357 -3734.89668 0.00000 -2577.78146 0.00000 DYNA PRESS> 0.00000 -1817.59804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042000 UPDECI: Nonbond update at step 1042020 UPDECI: Nonbond update at step 1042040 UPDECI: Nonbond update at step 1042060 UPDECI: Nonbond update at step 1042080 DYNA> 1042100 2084.20000 -3786.04013 2026.68741 -5812.72755 297.03670 DYNA PROP> 21.33179 -3766.51464 2085.07188 19.52550 1404.06236 DYNA INTERN> 676.98182 932.47317 0.00000 375.47458 294.27437 DYNA EXTERN> -1829.87974 -3691.00694 0.00000 -2571.04480 0.00000 DYNA PRESS> 0.00000 -936.04158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042100 UPDECI: Nonbond update at step 1042120 UPDECI: Nonbond update at step 1042140 UPDECI: Nonbond update at step 1042160 UPDECI: Nonbond update at step 1042180 DYNA> 1042200 2084.40000 -3785.94050 2027.33059 -5813.27109 297.13096 DYNA PROP> 21.21378 -3765.99234 2085.06555 19.94816 1445.73591 DYNA INTERN> 662.67355 979.26624 0.00000 360.08044 303.69793 DYNA EXTERN> -1846.12222 -3706.18303 0.00000 -2566.68400 0.00000 DYNA PRESS> 0.00000 -963.82394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1042200 2084.40000 -3785.94050 2027.33059 -5813.27109 297.13096 DYNA PROP> 21.21378 -3766.26031 2085.06555 19.68019 1445.73591 DYNA INTERN> 662.67355 979.26624 0.00000 360.08044 303.69793 DYNA EXTERN> -1846.12222 -3706.18303 0.00000 -2566.68400 0.00000 DYNA PRESS> 0.00000 -963.82394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042200 UPDECI: Nonbond update at step 1042220 UPDECI: Nonbond update at step 1042240 UPDECI: Nonbond update at step 1042260 UPDECI: Nonbond update at step 1042280 DYNA> 1042300 2084.60000 -3782.86093 1989.06540 -5771.92633 291.52271 DYNA PROP> 21.74810 -3765.87998 2049.63740 16.98095 1499.21092 DYNA INTERN> 686.98236 964.85544 0.00000 359.65652 312.48602 DYNA EXTERN> -1860.10850 -3675.02222 0.00000 -2560.77596 0.00000 DYNA PRESS> 0.00000 -999.47395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042300 UPDECI: Nonbond update at step 1042320 UPDECI: Nonbond update at step 1042340 UPDECI: Nonbond update at step 1042360 UPDECI: Nonbond update at step 1042380 DYNA> 1042400 2084.80000 -3784.88851 2059.36354 -5844.25205 301.82580 DYNA PROP> 21.37915 -3765.65665 2117.60040 19.23186 2133.68306 DYNA INTERN> 689.83043 899.94123 0.00000 368.59705 295.06256 DYNA EXTERN> -1842.70627 -3703.99474 0.00000 -2550.98232 0.00000 DYNA PRESS> 0.00000 -1422.45537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1042400 2084.80000 -3784.88851 2059.36354 -5844.25205 301.82580 DYNA PROP> 21.37915 -3767.22336 2117.60040 17.66515 2133.68306 DYNA INTERN> 689.83043 899.94123 0.00000 368.59705 295.06256 DYNA EXTERN> -1842.70627 -3703.99474 0.00000 -2550.98232 0.00000 DYNA PRESS> 0.00000 -1422.45537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042400 UPDECI: Nonbond update at step 1042420 UPDECI: Nonbond update at step 1042440 UPDECI: Nonbond update at step 1042460 UPDECI: Nonbond update at step 1042480 DYNA> 1042500 2085.00000 -3785.02027 2033.04284 -5818.06311 297.96817 DYNA PROP> 21.20599 -3765.56683 2091.33625 19.45343 1228.80021 DYNA INTERN> 654.99797 942.54848 0.00000 366.14371 305.40086 DYNA EXTERN> -1871.71849 -3659.44257 0.00000 -2555.99306 0.00000 DYNA PRESS> 0.00000 -819.20014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042500 UPDECI: Nonbond update at step 1042520 UPDECI: Nonbond update at step 1042540 UPDECI: Nonbond update at step 1042560 UPDECI: Nonbond update at step 1042580 DYNA> 1042600 2085.20000 -3785.12487 2056.84379 -5841.96866 301.45650 DYNA PROP> 21.35480 -3765.72770 2115.15574 19.39717 2571.92509 DYNA INTERN> 686.82120 930.21120 0.00000 370.94120 305.38569 DYNA EXTERN> -1849.33431 -3726.78509 0.00000 -2559.20855 0.00000 DYNA PRESS> 0.00000 -1714.61673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1042600 2085.20000 -3785.12487 2056.84379 -5841.96866 301.45650 DYNA PROP> 21.35480 -3767.58743 2115.15574 17.53744 2571.92509 DYNA INTERN> 686.82120 930.21120 0.00000 370.94120 305.38569 DYNA EXTERN> -1849.33431 -3726.78509 0.00000 -2559.20855 0.00000 DYNA PRESS> 0.00000 -1714.61673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042600 UPDECI: Nonbond update at step 1042620 UPDECI: Nonbond update at step 1042640 UPDECI: Nonbond update at step 1042660 UPDECI: Nonbond update at step 1042680 DYNA> 1042700 2085.40000 -3785.23165 2049.38769 -5834.61934 300.36371 DYNA PROP> 21.35473 -3764.90332 2107.27325 20.32833 1125.90685 DYNA INTERN> 686.59846 911.12320 0.00000 379.00245 294.45601 DYNA EXTERN> -1855.12007 -3707.05669 0.00000 -2543.62270 0.00000 DYNA PRESS> 0.00000 -750.60456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042700 UPDECI: Nonbond update at step 1042720 UPDECI: Nonbond update at step 1042740 UPDECI: Nonbond update at step 1042760 UPDECI: Nonbond update at step 1042780 DYNA> 1042800 2085.60000 -3784.79214 2036.90012 -5821.69226 298.53350 DYNA PROP> 21.47994 -3765.66839 2095.73605 19.12375 2022.56037 DYNA INTERN> 667.80424 971.72770 0.00000 370.45772 308.72662 DYNA EXTERN> -1870.71773 -3722.51595 0.00000 -2547.17486 0.00000 DYNA PRESS> 0.00000 -1348.37358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1042800 2085.60000 -3784.79214 2036.90012 -5821.69226 298.53350 DYNA PROP> 21.47994 -3769.05673 2095.73605 15.73541 2022.56037 DYNA INTERN> 667.80424 971.72770 0.00000 370.45772 308.72662 DYNA EXTERN> -1870.71773 -3722.51595 0.00000 -2547.17486 0.00000 DYNA PRESS> 0.00000 -1348.37358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042800 UPDECI: Nonbond update at step 1042820 UPDECI: Nonbond update at step 1042840 UPDECI: Nonbond update at step 1042860 UPDECI: Nonbond update at step 1042880 DYNA> 1042900 2085.80000 -3784.52581 2023.50644 -5808.03225 296.57048 DYNA PROP> 21.77319 -3766.19340 2083.49009 18.33241 3224.38115 DYNA INTERN> 712.10082 926.74492 0.00000 363.84644 313.10413 DYNA EXTERN> -1857.68488 -3713.78893 0.00000 -2552.35476 0.00000 DYNA PRESS> 0.00000 -2149.58743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1042900 UPDECI: Nonbond update at step 1042920 UPDECI: Nonbond update at step 1042940 UPDECI: Nonbond update at step 1042960 UPDECI: Nonbond update at step 1042980 DYNA> 1043000 2086.00000 -3785.60749 2016.45779 -5802.06528 295.53742 DYNA PROP> 21.30485 -3765.71323 2075.12381 19.89426 2223.24236 DYNA INTERN> 677.96357 952.91730 0.00000 340.76385 316.93968 DYNA EXTERN> -1850.98832 -3676.00765 0.00000 -2563.65370 0.00000 DYNA PRESS> 0.00000 -1482.16157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2086.00000 -3785.23523 2039.17747 -5824.41270 298.86727 AVER PROP> 21.34331 -3765.73766 2097.67477 19.49757 2040.51128 AVER INTERN> 672.51024 936.38583 0.00000 369.96566 303.60269 AVER EXTERN> -1841.46520 -3708.74690 0.00000 -2556.66501 0.00000 AVER PRESS> 0.00000 -1360.34086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2086.00000 1.18062 24.51946 25.19436 3.59364 FLUC PROP> 0.21483 0.53803 23.86376 1.15929 810.14992 FLUC INTERN> 19.83849 20.45862 0.00000 12.10919 11.97186 FLUC EXTERN> 20.23963 19.74786 0.00000 9.10541 0.00000 FLUC PRESS> 0.00000 540.09995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16942799E-03 1.16942799E-03 E AT STEP 0 : -3766.3230 -3766.3230 CORR. COEFFICIENT : 0.62744472 0.62744472 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1043000 2086.00000 -3785.60749 2016.45779 -5802.06528 295.53742 DYNA PROP> 21.30485 -3768.58287 2075.12381 17.02462 2223.24236 DYNA INTERN> 677.96357 952.91730 0.00000 340.76385 316.93968 DYNA EXTERN> -1850.98832 -3676.00765 0.00000 -2563.65370 0.00000 DYNA PRESS> 0.00000 -1482.16157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043000 UPDECI: Nonbond update at step 1043020 UPDECI: Nonbond update at step 1043040 UPDECI: Nonbond update at step 1043060 UPDECI: Nonbond update at step 1043080 DYNA> 1043100 2086.20000 -3785.63138 2064.27481 -5849.90619 302.54561 DYNA PROP> 21.59863 -3766.17489 2123.29150 19.45650 1303.65364 DYNA INTERN> 661.03522 916.40321 0.00000 372.32756 297.98197 DYNA EXTERN> -1835.53006 -3704.96914 0.00000 -2557.15495 0.00000 DYNA PRESS> 0.00000 -869.10243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043100 UPDECI: Nonbond update at step 1043120 UPDECI: Nonbond update at step 1043140 UPDECI: Nonbond update at step 1043160 UPDECI: Nonbond update at step 1043180 DYNA> 1043200 2086.40000 -3784.93105 2009.67645 -5794.60749 294.54352 DYNA PROP> 21.74506 -3767.06883 2070.90931 17.86222 1316.41268 DYNA INTERN> 702.28550 948.57852 0.00000 354.24261 292.47266 DYNA EXTERN> -1857.60308 -3664.82598 0.00000 -2569.75772 0.00000 DYNA PRESS> 0.00000 -877.60845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1043200 2086.40000 -3784.93105 2009.67645 -5794.60749 294.54352 DYNA PROP> 21.74506 -3766.13235 2070.90931 18.79870 1316.41268 DYNA INTERN> 702.28550 948.57852 0.00000 354.24261 292.47266 DYNA EXTERN> -1857.60308 -3664.82598 0.00000 -2569.75772 0.00000 DYNA PRESS> 0.00000 -877.60845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043200 UPDECI: Nonbond update at step 1043220 UPDECI: Nonbond update at step 1043240 UPDECI: Nonbond update at step 1043260 UPDECI: Nonbond update at step 1043280 DYNA> 1043300 2086.60000 -3786.00430 2054.62600 -5840.63030 301.13145 DYNA PROP> 21.73889 -3767.23660 2115.24897 18.76770 2516.07670 DYNA INTERN> 682.28905 925.94671 0.00000 376.70740 285.68658 DYNA EXTERN> -1847.81919 -3682.17178 0.00000 -2581.26906 0.00000 DYNA PRESS> 0.00000 -1677.38447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043300 UPDECI: Nonbond update at step 1043320 UPDECI: Nonbond update at step 1043340 UPDECI: Nonbond update at step 1043360 UPDECI: Nonbond update at step 1043380 DYNA> 1043400 2086.80000 -3786.55613 2020.00571 -5806.56184 296.05741 DYNA PROP> 21.56796 -3766.67458 2079.55553 19.88155 1581.47099 DYNA INTERN> 679.27632 895.87972 0.00000 396.19984 298.03690 DYNA EXTERN> -1828.31393 -3688.07975 0.00000 -2559.56093 0.00000 DYNA PRESS> 0.00000 -1054.31399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1043400 2086.80000 -3786.55613 2020.00571 -5806.56184 296.05741 DYNA PROP> 21.56796 -3764.18894 2079.55553 22.36719 1581.47099 DYNA INTERN> 679.27632 895.87972 0.00000 396.19984 298.03690 DYNA EXTERN> -1828.31393 -3688.07975 0.00000 -2559.56093 0.00000 DYNA PRESS> 0.00000 -1054.31399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043400 UPDECI: Nonbond update at step 1043420 UPDECI: Nonbond update at step 1043440 UPDECI: Nonbond update at step 1043460 UPDECI: Nonbond update at step 1043480 DYNA> 1043500 2087.00000 -3786.43189 2038.64286 -5825.07475 298.78892 DYNA PROP> 21.55589 -3766.24134 2098.56958 20.19055 1358.12696 DYNA INTERN> 702.27275 887.78938 0.00000 374.25297 297.98118 DYNA EXTERN> -1815.44603 -3733.43343 0.00000 -2538.49157 0.00000 DYNA PRESS> 0.00000 -905.41797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043500 UPDECI: Nonbond update at step 1043520 UPDECI: Nonbond update at step 1043540 UPDECI: Nonbond update at step 1043560 UPDECI: Nonbond update at step 1043580 DYNA> 1043600 2087.20000 -3785.38375 2039.43598 -5824.81973 298.90516 DYNA PROP> 21.58051 -3765.86667 2099.79147 19.51707 2138.86540 DYNA INTERN> 672.80592 928.91769 0.00000 394.22293 298.90286 DYNA EXTERN> -1844.58407 -3720.85499 0.00000 -2554.23008 0.00000 DYNA PRESS> 0.00000 -1425.91026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1043600 2087.20000 -3785.38375 2039.43598 -5824.81973 298.90516 DYNA PROP> 21.58051 -3759.80222 2099.79147 25.58153 2138.86540 DYNA INTERN> 672.80592 928.91769 0.00000 394.22293 298.90286 DYNA EXTERN> -1844.58407 -3720.85499 0.00000 -2554.23008 0.00000 DYNA PRESS> 0.00000 -1425.91026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043600 UPDECI: Nonbond update at step 1043620 UPDECI: Nonbond update at step 1043640 UPDECI: Nonbond update at step 1043660 UPDECI: Nonbond update at step 1043680 DYNA> 1043700 2087.40000 -3785.57460 2038.11371 -5823.68831 298.71137 DYNA PROP> 21.75280 -3766.64056 2099.31844 18.93404 2216.56126 DYNA INTERN> 660.23974 980.12520 0.00000 378.99781 316.60695 DYNA EXTERN> -1861.99283 -3732.75676 0.00000 -2564.90844 0.00000 DYNA PRESS> 0.00000 -1477.70751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043700 UPDECI: Nonbond update at step 1043720 UPDECI: Nonbond update at step 1043740 UPDECI: Nonbond update at step 1043760 UPDECI: Nonbond update at step 1043780 DYNA> 1043800 2087.60000 -3786.82079 2053.88436 -5840.70515 301.02275 DYNA PROP> 21.15132 -3765.80970 2112.22192 21.01109 1623.74286 DYNA INTERN> 670.71986 939.17175 0.00000 337.12855 301.01007 DYNA EXTERN> -1851.12646 -3681.43810 0.00000 -2556.17081 0.00000 DYNA PRESS> 0.00000 -1082.49524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1043800 2087.60000 -3786.82079 2053.88436 -5840.70515 301.02275 DYNA PROP> 21.15132 -3762.29947 2112.22192 24.52132 1623.74286 DYNA INTERN> 670.71986 939.17175 0.00000 337.12855 301.01007 DYNA EXTERN> -1851.12646 -3681.43810 0.00000 -2556.17081 0.00000 DYNA PRESS> 0.00000 -1082.49524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043800 UPDECI: Nonbond update at step 1043820 UPDECI: Nonbond update at step 1043840 UPDECI: Nonbond update at step 1043860 UPDECI: Nonbond update at step 1043880 DYNA> 1043900 2087.80000 -3786.01563 2046.59919 -5832.61481 299.95502 DYNA PROP> 21.22306 -3764.87354 2104.14107 21.14209 2786.28561 DYNA INTERN> 662.26151 922.27701 0.00000 378.88291 306.78491 DYNA EXTERN> -1817.29036 -3738.66642 0.00000 -2546.86438 0.00000 DYNA PRESS> 0.00000 -1857.52374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1043900 UPDECI: Nonbond update at step 1043920 UPDECI: Nonbond update at step 1043940 UPDECI: Nonbond update at step 1043960 UPDECI: Nonbond update at step 1043980 DYNA> 1044000 2088.00000 -3783.79419 2005.61305 -5789.40723 293.94798 DYNA PROP> 21.67251 -3765.98579 2065.81138 17.80839 1651.64787 DYNA INTERN> 675.04076 955.65119 0.00000 376.64703 319.04707 DYNA EXTERN> -1852.70749 -3702.07965 0.00000 -2561.00615 0.00000 DYNA PRESS> 0.00000 -1101.09858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2088.00000 -3785.99422 2035.76876 -5821.76298 298.36768 AVER PROP> 21.51711 -3766.17279 2095.23914 19.82143 2116.68505 AVER INTERN> 677.83268 930.59541 0.00000 372.91183 300.78063 AVER EXTERN> -1844.16408 -3700.02525 0.00000 -2559.69420 0.00000 AVER PRESS> 0.00000 -1411.12337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2088.00000 1.30234 23.80493 24.46083 3.48891 FLUC PROP> 0.24209 0.60972 23.12656 1.26372 823.71958 FLUC INTERN> 18.72667 20.12938 0.00000 14.26103 12.11057 FLUC EXTERN> 15.47194 24.84724 0.00000 9.60421 0.00000 FLUC PRESS> 0.00000 549.14638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.12406629E-03 1.12406629E-03 E AT STEP 0 : -3766.7354 -3766.7354 CORR. COEFFICIENT : 0.53219272 0.53219272 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1044000 2088.00000 -3783.79419 2005.61305 -5789.40723 293.94798 DYNA PROP> 21.67251 -3769.00230 2065.81138 14.79189 1651.64787 DYNA INTERN> 675.04076 955.65119 0.00000 376.64703 319.04707 DYNA EXTERN> -1852.70749 -3702.07965 0.00000 -2561.00615 0.00000 DYNA PRESS> 0.00000 -1101.09858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044000 UPDECI: Nonbond update at step 1044020 UPDECI: Nonbond update at step 1044040 UPDECI: Nonbond update at step 1044060 UPDECI: Nonbond update at step 1044080 DYNA> 1044100 2088.20000 -3785.34714 2046.82849 -5832.17563 299.98863 DYNA PROP> 21.17707 -3765.53513 2105.69594 19.81201 1526.13891 DYNA INTERN> 651.67603 944.27528 0.00000 382.51390 316.52351 DYNA EXTERN> -1836.71983 -3741.64373 0.00000 -2548.80080 0.00000 DYNA PRESS> 0.00000 -1017.42594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044100 UPDECI: Nonbond update at step 1044120 UPDECI: Nonbond update at step 1044140 UPDECI: Nonbond update at step 1044160 UPDECI: Nonbond update at step 1044180 DYNA> 1044200 2088.40000 -3783.86524 2048.30475 -5832.17000 300.20499 DYNA PROP> 21.52449 -3765.18334 2107.75685 18.68190 1966.40026 DYNA INTERN> 677.00826 938.24068 0.00000 378.63304 289.80398 DYNA EXTERN> -1856.54108 -3719.40345 0.00000 -2539.91142 0.00000 DYNA PRESS> 0.00000 -1310.93350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1044200 2088.40000 -3783.86524 2048.30475 -5832.17000 300.20499 DYNA PROP> 21.52449 -3766.76978 2107.75685 17.09546 1966.40026 DYNA INTERN> 677.00826 938.24068 0.00000 378.63304 289.80398 DYNA EXTERN> -1856.54108 -3719.40345 0.00000 -2539.91142 0.00000 DYNA PRESS> 0.00000 -1310.93350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044200 UPDECI: Nonbond update at step 1044220 UPDECI: Nonbond update at step 1044240 UPDECI: Nonbond update at step 1044260 UPDECI: Nonbond update at step 1044280 DYNA> 1044300 2088.60000 -3784.66164 2030.16888 -5814.83052 297.54695 DYNA PROP> 21.31339 -3765.23860 2089.17628 19.42303 1061.29522 DYNA INTERN> 683.29493 943.95397 0.00000 378.33224 306.48505 DYNA EXTERN> -1863.97620 -3721.91384 0.00000 -2541.00667 0.00000 DYNA PRESS> 0.00000 -707.53015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044300 UPDECI: Nonbond update at step 1044320 UPDECI: Nonbond update at step 1044340 UPDECI: Nonbond update at step 1044360 UPDECI: Nonbond update at step 1044380 DYNA> 1044400 2088.80000 -3785.01692 2047.68370 -5832.70063 300.11397 DYNA PROP> 21.39216 -3765.20983 2105.93560 19.80709 2661.42391 DYNA INTERN> 685.88561 931.61037 0.00000 365.60408 292.51085 DYNA EXTERN> -1866.38564 -3693.59946 0.00000 -2548.32643 0.00000 DYNA PRESS> 0.00000 -1774.28260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1044400 2088.80000 -3785.01692 2047.68370 -5832.70063 300.11397 DYNA PROP> 21.39216 -3765.68210 2105.93560 19.33482 2661.42391 DYNA INTERN> 685.88561 931.61037 0.00000 365.60408 292.51085 DYNA EXTERN> -1866.38564 -3693.59946 0.00000 -2548.32643 0.00000 DYNA PRESS> 0.00000 -1774.28260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044400 UPDECI: Nonbond update at step 1044420 UPDECI: Nonbond update at step 1044440 UPDECI: Nonbond update at step 1044460 UPDECI: Nonbond update at step 1044480 DYNA> 1044500 2089.00000 -3785.34691 2042.36609 -5827.71300 299.33461 DYNA PROP> 21.23545 -3765.51773 2100.82832 19.82918 2233.32582 DYNA INTERN> 665.80215 971.04879 0.00000 366.51815 318.97907 DYNA EXTERN> -1835.27552 -3757.34677 0.00000 -2557.43886 0.00000 DYNA PRESS> 0.00000 -1488.88388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044500 UPDECI: Nonbond update at step 1044520 UPDECI: Nonbond update at step 1044540 UPDECI: Nonbond update at step 1044560 UPDECI: Nonbond update at step 1044580 DYNA> 1044600 2089.20000 -3784.89798 2057.71351 -5842.61148 301.58396 DYNA PROP> 21.20851 -3765.04690 2115.54471 19.85108 2463.71399 DYNA INTERN> 682.06998 939.52043 0.00000 362.97484 286.21688 DYNA EXTERN> -1861.63096 -3688.84820 0.00000 -2562.91446 0.00000 DYNA PRESS> 0.00000 -1642.47600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1044600 2089.20000 -3784.89798 2057.71351 -5842.61148 301.58396 DYNA PROP> 21.20851 -3762.39755 2115.54471 22.50043 2463.71399 DYNA INTERN> 682.06998 939.52043 0.00000 362.97484 286.21688 DYNA EXTERN> -1861.63096 -3688.84820 0.00000 -2562.91446 0.00000 DYNA PRESS> 0.00000 -1642.47600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044600 UPDECI: Nonbond update at step 1044620 UPDECI: Nonbond update at step 1044640 UPDECI: Nonbond update at step 1044660 UPDECI: Nonbond update at step 1044680 DYNA> 1044700 2089.40000 -3788.26000 2100.61401 -5888.87401 307.87158 DYNA PROP> 20.94343 -3765.53352 2156.30571 22.72648 2613.55144 DYNA INTERN> 649.31270 915.36640 0.00000 360.14445 279.84592 DYNA EXTERN> -1867.10636 -3670.78143 0.00000 -2555.65569 0.00000 DYNA PRESS> 0.00000 -1742.36762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044700 UPDECI: Nonbond update at step 1044720 UPDECI: Nonbond update at step 1044740 UPDECI: Nonbond update at step 1044760 UPDECI: Nonbond update at step 1044780 DYNA> 1044800 2089.60000 -3786.34104 2087.55711 -5873.89815 305.95792 DYNA PROP> 21.15275 -3764.53054 2144.50308 21.81050 1708.50556 DYNA INTERN> 672.37526 953.77879 0.00000 334.96628 289.89842 DYNA EXTERN> -1842.70851 -3744.93923 0.00000 -2537.26916 0.00000 DYNA PRESS> 0.00000 -1139.00370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1044800 2089.60000 -3786.34104 2087.55711 -5873.89815 305.95792 DYNA PROP> 21.15275 -3768.03452 2144.50308 18.30652 1708.50556 DYNA INTERN> 672.37526 953.77879 0.00000 334.96628 289.89842 DYNA EXTERN> -1842.70851 -3744.93923 0.00000 -2537.26916 0.00000 DYNA PRESS> 0.00000 -1139.00370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044800 UPDECI: Nonbond update at step 1044820 UPDECI: Nonbond update at step 1044840 UPDECI: Nonbond update at step 1044860 UPDECI: Nonbond update at step 1044880 DYNA> 1044900 2089.80000 -3781.96704 2007.95663 -5789.92367 294.29146 DYNA PROP> 21.67455 -3764.40476 2068.09124 17.56228 2990.36671 DYNA INTERN> 711.82447 929.16251 0.00000 363.61456 304.64441 DYNA EXTERN> -1833.73847 -3728.68222 0.00000 -2536.74894 0.00000 DYNA PRESS> 0.00000 -1993.57781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1044900 UPDECI: Nonbond update at step 1044920 UPDECI: Nonbond update at step 1044940 UPDECI: Nonbond update at step 1044960 UPDECI: Nonbond update at step 1044980 DYNA> 1045000 2090.00000 -3784.65939 2067.56012 -5852.21950 303.02711 DYNA PROP> 21.08884 -3764.41087 2124.76573 20.24852 1763.71698 DYNA INTERN> 646.33256 936.78176 0.00000 365.59773 301.07759 DYNA EXTERN> -1853.12650 -3702.25913 0.00000 -2546.62351 0.00000 DYNA PRESS> 0.00000 -1175.81132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2090.00000 -3784.66553 2041.36253 -5826.02806 299.18752 AVER PROP> 21.34944 -3765.13923 2099.93065 19.52630 2073.18488 AVER INTERN> 675.13324 937.64261 0.00000 370.46090 303.77973 AVER EXTERN> -1850.03043 -3713.80706 0.00000 -2549.20706 0.00000 AVER PRESS> 0.00000 -1382.12326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2090.00000 1.06051 24.30664 24.84953 3.56245 FLUC PROP> 0.19839 0.44673 23.70694 1.04061 678.64395 FLUC INTERN> 17.95565 19.92291 0.00000 12.88160 13.49452 FLUC EXTERN> 15.56985 19.42772 0.00000 7.87938 0.00000 FLUC PRESS> 0.00000 452.42930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.50424778E-04 9.50424778E-04 E AT STEP 0 : -3765.6149 -3765.6149 CORR. COEFFICIENT : 0.61415569 0.61415569 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1045000 2090.00000 -3784.65939 2067.56012 -5852.21950 303.02711 DYNA PROP> 21.08884 -3763.94743 2124.76573 20.71196 1763.71698 DYNA INTERN> 646.33256 936.78176 0.00000 365.59773 301.07759 DYNA EXTERN> -1853.12650 -3702.25913 0.00000 -2546.62351 0.00000 DYNA PRESS> 0.00000 -1175.81132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045000 UPDECI: Nonbond update at step 1045020 UPDECI: Nonbond update at step 1045040 UPDECI: Nonbond update at step 1045060 UPDECI: Nonbond update at step 1045080 DYNA> 1045100 2090.20000 -3783.00618 2038.17912 -5821.18529 298.72095 DYNA PROP> 21.30557 -3764.74814 2097.02341 18.25803 2020.12412 DYNA INTERN> 676.82715 928.19371 0.00000 371.96830 273.30814 DYNA EXTERN> -1840.77918 -3675.72181 0.00000 -2554.98161 0.00000 DYNA PRESS> 0.00000 -1346.74941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045100 UPDECI: Nonbond update at step 1045120 UPDECI: Nonbond update at step 1045140 UPDECI: Nonbond update at step 1045160 UPDECI: Nonbond update at step 1045180 DYNA> 1045200 2090.40000 -3785.48784 2033.50350 -5818.99134 298.03568 DYNA PROP> 21.07599 -3765.37296 2090.62212 20.11487 1889.42647 DYNA INTERN> 667.47786 924.95216 0.00000 374.35110 305.29063 DYNA EXTERN> -1836.06854 -3687.97953 0.00000 -2567.01502 0.00000 DYNA PRESS> 0.00000 -1259.61765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1045200 2090.40000 -3785.48784 2033.50350 -5818.99134 298.03568 DYNA PROP> 21.07599 -3769.01041 2090.62212 16.47743 1889.42647 DYNA INTERN> 667.47786 924.95216 0.00000 374.35110 305.29063 DYNA EXTERN> -1836.06854 -3687.97953 0.00000 -2567.01502 0.00000 DYNA PRESS> 0.00000 -1259.61765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045200 UPDECI: Nonbond update at step 1045220 UPDECI: Nonbond update at step 1045240 UPDECI: Nonbond update at step 1045260 UPDECI: Nonbond update at step 1045280 DYNA> 1045300 2090.60000 -3785.66911 2041.81847 -5827.48759 299.25435 DYNA PROP> 21.19657 -3765.48228 2099.27994 20.18683 3835.72900 DYNA INTERN> 684.81162 929.75024 0.00000 385.03990 308.74796 DYNA EXTERN> -1860.29445 -3708.51649 0.00000 -2567.02636 0.00000 DYNA PRESS> 0.00000 -2557.15266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045300 UPDECI: Nonbond update at step 1045320 UPDECI: Nonbond update at step 1045340 UPDECI: Nonbond update at step 1045360 UPDECI: Nonbond update at step 1045380 DYNA> 1045400 2090.80000 -3783.83539 1957.52194 -5741.35734 286.89962 DYNA PROP> 21.53967 -3765.71928 2017.20302 18.11611 2645.71900 DYNA INTERN> 662.98015 981.89740 0.00000 415.52294 302.43421 DYNA EXTERN> -1876.51013 -3658.02675 0.00000 -2569.65515 0.00000 DYNA PRESS> 0.00000 -1763.81267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1045400 2090.80000 -3783.83539 1957.52194 -5741.35734 286.89962 DYNA PROP> 21.53967 -3763.71031 2017.20302 20.12508 2645.71900 DYNA INTERN> 662.98015 981.89740 0.00000 415.52294 302.43421 DYNA EXTERN> -1876.51013 -3658.02675 0.00000 -2569.65515 0.00000 DYNA PRESS> 0.00000 -1763.81267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045400 UPDECI: Nonbond update at step 1045420 UPDECI: Nonbond update at step 1045440 UPDECI: Nonbond update at step 1045460 UPDECI: Nonbond update at step 1045480 DYNA> 1045500 2091.00000 -3785.85099 2045.38287 -5831.23386 299.77675 DYNA PROP> 20.98019 -3765.85351 2102.57025 19.99747 2801.08254 DYNA INTERN> 656.42790 936.74650 0.00000 369.45251 288.65266 DYNA EXTERN> -1833.56984 -3671.01420 0.00000 -2577.92939 0.00000 DYNA PRESS> 0.00000 -1867.38836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045500 UPDECI: Nonbond update at step 1045520 UPDECI: Nonbond update at step 1045540 UPDECI: Nonbond update at step 1045560 UPDECI: Nonbond update at step 1045580 DYNA> 1045600 2091.20000 -3785.10794 2017.44440 -5802.55234 295.68202 DYNA PROP> 21.11642 -3765.38517 2075.32736 19.72277 2907.47852 DYNA INTERN> 670.99109 943.69601 0.00000 380.75523 286.71259 DYNA EXTERN> -1819.19011 -3694.34393 0.00000 -2571.17322 0.00000 DYNA PRESS> 0.00000 -1938.31901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1045600 2091.20000 -3785.10794 2017.44440 -5802.55234 295.68202 DYNA PROP> 21.11642 -3765.20989 2075.32736 19.89806 2907.47852 DYNA INTERN> 670.99109 943.69601 0.00000 380.75523 286.71259 DYNA EXTERN> -1819.19011 -3694.34393 0.00000 -2571.17322 0.00000 DYNA PRESS> 0.00000 -1938.31901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045600 UPDECI: Nonbond update at step 1045620 UPDECI: Nonbond update at step 1045640 UPDECI: Nonbond update at step 1045660 UPDECI: Nonbond update at step 1045680 DYNA> 1045700 2091.40000 -3785.25600 2063.94184 -5849.19784 302.49680 DYNA PROP> 21.09719 -3764.57443 2121.01515 20.68157 2570.12928 DYNA INTERN> 673.00257 901.71724 0.00000 360.24513 306.67526 DYNA EXTERN> -1847.61433 -3682.92503 0.00000 -2560.29870 0.00000 DYNA PRESS> 0.00000 -1713.41952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045700 UPDECI: Nonbond update at step 1045720 UPDECI: Nonbond update at step 1045740 UPDECI: Nonbond update at step 1045760 UPDECI: Nonbond update at step 1045780 DYNA> 1045800 2091.60000 -3781.16200 2010.98850 -5792.15050 294.73582 DYNA PROP> 21.34802 -3763.00915 2070.02592 18.15285 1571.37598 DYNA INTERN> 663.61097 968.85294 0.00000 357.74242 297.90283 DYNA EXTERN> -1823.83675 -3717.65798 0.00000 -2538.76494 0.00000 DYNA PRESS> 0.00000 -1047.58399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1045800 2091.60000 -3781.16200 2010.98850 -5792.15050 294.73582 DYNA PROP> 21.34802 -3759.37152 2070.02592 21.79048 1571.37598 DYNA INTERN> 663.61097 968.85294 0.00000 357.74242 297.90283 DYNA EXTERN> -1823.83675 -3717.65798 0.00000 -2538.76494 0.00000 DYNA PRESS> 0.00000 -1047.58399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045800 UPDECI: Nonbond update at step 1045820 UPDECI: Nonbond update at step 1045840 UPDECI: Nonbond update at step 1045860 UPDECI: Nonbond update at step 1045880 DYNA> 1045900 2091.80000 -3778.84610 1999.24967 -5778.09577 293.01535 DYNA PROP> 21.77118 -3762.70474 2060.30038 16.14137 2841.75337 DYNA INTERN> 709.48957 966.36250 0.00000 348.60543 296.52389 DYNA EXTERN> -1824.77832 -3737.18088 0.00000 -2537.11796 0.00000 DYNA PRESS> 0.00000 -1894.50224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1045900 UPDECI: Nonbond update at step 1045920 UPDECI: Nonbond update at step 1045940 UPDECI: Nonbond update at step 1045960 UPDECI: Nonbond update at step 1045980 DYNA> 1046000 2092.00000 -3780.94181 2027.33264 -5808.27446 297.13126 DYNA PROP> 21.32442 -3762.47481 2086.24633 18.46701 2664.25449 DYNA INTERN> 686.09319 945.49990 0.00000 356.46106 316.54033 DYNA EXTERN> -1889.04119 -3678.53784 0.00000 -2545.28990 0.00000 DYNA PRESS> 0.00000 -1776.16966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2092.00000 -3783.96469 2035.95434 -5819.91903 298.39488 AVER PROP> 21.21833 -3764.59384 2094.08033 19.37085 2103.08199 AVER INTERN> 669.26070 936.36308 0.00000 373.31880 301.00144 AVER EXTERN> -1842.37519 -3700.20457 0.00000 -2557.28329 0.00000 AVER PRESS> 0.00000 -1402.05466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2092.00000 1.67969 26.77575 27.28209 3.92432 FLUC PROP> 0.21271 1.27588 26.15651 1.18087 807.77240 FLUC INTERN> 17.79806 20.90014 0.00000 14.96505 12.59058 FLUC EXTERN> 19.92133 21.19032 0.00000 12.20040 0.00000 FLUC PRESS> 0.00000 538.51494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.03753368E-03 3.03753368E-03 E AT STEP 0 : -3766.1141 -3766.1141 CORR. COEFFICIENT : 0.68726161 0.68726161 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1046000 2092.00000 -3780.94181 2027.33264 -5808.27446 297.13126 DYNA PROP> 21.32442 -3767.67992 2086.24633 13.26189 2664.25449 DYNA INTERN> 686.09319 945.49990 0.00000 356.46106 316.54033 DYNA EXTERN> -1889.04119 -3678.53784 0.00000 -2545.28990 0.00000 DYNA PRESS> 0.00000 -1776.16966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046000 UPDECI: Nonbond update at step 1046020 UPDECI: Nonbond update at step 1046040 UPDECI: Nonbond update at step 1046060 UPDECI: Nonbond update at step 1046080 DYNA> 1046100 2092.20000 -3782.65694 2088.98297 -5871.63991 306.16690 DYNA PROP> 20.97256 -3762.14781 2146.50460 20.50912 2099.80138 DYNA INTERN> 643.38562 921.83060 0.00000 376.29312 304.87689 DYNA EXTERN> -1862.29480 -3719.40230 0.00000 -2536.32905 0.00000 DYNA PRESS> 0.00000 -1399.86759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046100 UPDECI: Nonbond update at step 1046120 UPDECI: Nonbond update at step 1046140 UPDECI: Nonbond update at step 1046160 UPDECI: Nonbond update at step 1046180 DYNA> 1046200 2092.40000 -3782.49101 2030.23158 -5812.72259 297.55614 DYNA PROP> 21.31431 -3763.30628 2089.08427 19.18472 2306.98967 DYNA INTERN> 675.79297 919.35109 0.00000 383.72797 330.09357 DYNA EXTERN> -1870.61268 -3710.74276 0.00000 -2540.33275 0.00000 DYNA PRESS> 0.00000 -1537.99311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1046200 2092.40000 -3782.49101 2030.23158 -5812.72259 297.55614 DYNA PROP> 21.31431 -3763.22868 2089.08427 19.26233 2306.98967 DYNA INTERN> 675.79297 919.35109 0.00000 383.72797 330.09357 DYNA EXTERN> -1870.61268 -3710.74276 0.00000 -2540.33275 0.00000 DYNA PRESS> 0.00000 -1537.99311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046200 UPDECI: Nonbond update at step 1046220 UPDECI: Nonbond update at step 1046240 UPDECI: Nonbond update at step 1046260 UPDECI: Nonbond update at step 1046280 DYNA> 1046300 2092.60000 -3781.69751 2055.89286 -5837.59038 301.31713 DYNA PROP> 21.53808 -3762.76631 2115.37171 18.93121 1911.22038 DYNA INTERN> 684.50781 934.09138 0.00000 370.82441 300.58400 DYNA EXTERN> -1858.85016 -3730.06572 0.00000 -2538.68209 0.00000 DYNA PRESS> 0.00000 -1274.14692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046300 UPDECI: Nonbond update at step 1046320 UPDECI: Nonbond update at step 1046340 UPDECI: Nonbond update at step 1046360 UPDECI: Nonbond update at step 1046380 DYNA> 1046400 2092.80000 -3783.23944 2038.06946 -5821.30889 298.70488 DYNA PROP> 21.25159 -3762.99221 2095.99800 20.24723 1789.89366 DYNA INTERN> 675.11094 925.86969 0.00000 400.51478 296.12750 DYNA EXTERN> -1861.03368 -3727.83673 0.00000 -2530.06140 0.00000 DYNA PRESS> 0.00000 -1193.26244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1046400 2092.80000 -3783.23944 2038.06946 -5821.30889 298.70488 DYNA PROP> 21.25159 -3768.63764 2095.99800 14.60180 1789.89366 DYNA INTERN> 675.11094 925.86969 0.00000 400.51478 296.12750 DYNA EXTERN> -1861.03368 -3727.83673 0.00000 -2530.06140 0.00000 DYNA PRESS> 0.00000 -1193.26244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046400 UPDECI: Nonbond update at step 1046420 UPDECI: Nonbond update at step 1046440 UPDECI: Nonbond update at step 1046460 UPDECI: Nonbond update at step 1046480 DYNA> 1046500 2093.00000 -3782.66228 2072.25037 -5854.91265 303.71452 DYNA PROP> 21.29459 -3762.96331 2129.94978 19.69897 907.33560 DYNA INTERN> 654.48391 923.22061 0.00000 379.22257 295.74506 DYNA EXTERN> -1863.02203 -3699.53189 0.00000 -2545.03086 0.00000 DYNA PRESS> 0.00000 -604.89040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046500 UPDECI: Nonbond update at step 1046520 UPDECI: Nonbond update at step 1046540 UPDECI: Nonbond update at step 1046560 UPDECI: Nonbond update at step 1046580 DYNA> 1046600 2093.20000 -3780.69248 2022.83826 -5803.53073 296.47255 DYNA PROP> 21.64472 -3762.94968 2083.17517 17.74279 1389.74190 DYNA INTERN> 687.95105 905.56084 0.00000 380.92782 294.12912 DYNA EXTERN> -1835.06983 -3707.21185 0.00000 -2529.81789 0.00000 DYNA PRESS> 0.00000 -926.49460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1046600 2093.20000 -3780.69248 2022.83826 -5803.53073 296.47255 DYNA PROP> 21.64472 -3756.82535 2083.17517 23.86713 1389.74190 DYNA INTERN> 687.95105 905.56084 0.00000 380.92782 294.12912 DYNA EXTERN> -1835.06983 -3707.21185 0.00000 -2529.81789 0.00000 DYNA PRESS> 0.00000 -926.49460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046600 UPDECI: Nonbond update at step 1046620 UPDECI: Nonbond update at step 1046640 UPDECI: Nonbond update at step 1046660 UPDECI: Nonbond update at step 1046680 DYNA> 1046700 2093.40000 -3780.68081 1985.30726 -5765.98807 290.97191 DYNA PROP> 21.60971 -3763.24852 2045.47696 17.43229 2597.02620 DYNA INTERN> 713.27187 927.80699 0.00000 372.72674 321.38474 DYNA EXTERN> -1836.43269 -3710.19213 0.00000 -2554.55358 0.00000 DYNA PRESS> 0.00000 -1731.35080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046700 UPDECI: Nonbond update at step 1046720 UPDECI: Nonbond update at step 1046740 UPDECI: Nonbond update at step 1046760 UPDECI: Nonbond update at step 1046780 DYNA> 1046800 2093.60000 -3783.82563 2071.92454 -5855.75017 303.66677 DYNA PROP> 21.09855 -3763.15234 2129.19211 20.67329 1591.52779 DYNA INTERN> 665.74424 900.05411 0.00000 369.26508 305.93005 DYNA EXTERN> -1845.28776 -3695.46333 0.00000 -2555.99255 0.00000 DYNA PRESS> 0.00000 -1061.01853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1046800 2093.60000 -3783.82563 2071.92454 -5855.75017 303.66677 DYNA PROP> 21.09855 -3768.11437 2129.19211 15.71126 1591.52779 DYNA INTERN> 665.74424 900.05411 0.00000 369.26508 305.93005 DYNA EXTERN> -1845.28776 -3695.46333 0.00000 -2555.99255 0.00000 DYNA PRESS> 0.00000 -1061.01853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046800 UPDECI: Nonbond update at step 1046820 UPDECI: Nonbond update at step 1046840 UPDECI: Nonbond update at step 1046860 UPDECI: Nonbond update at step 1046880 DYNA> 1046900 2093.80000 -3782.52506 2026.75706 -5809.28212 297.04690 DYNA PROP> 21.41551 -3763.53655 2085.53806 18.98850 3073.08191 DYNA INTERN> 714.78857 914.18538 0.00000 368.97110 286.38215 DYNA EXTERN> -1833.80157 -3701.32085 0.00000 -2558.48690 0.00000 DYNA PRESS> 0.00000 -2048.72128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1046900 UPDECI: Nonbond update at step 1046920 UPDECI: Nonbond update at step 1046940 UPDECI: Nonbond update at step 1046960 UPDECI: Nonbond update at step 1046980 DYNA> 1047000 2094.00000 -3783.18992 2058.83422 -5842.02414 301.74822 DYNA PROP> 20.97315 -3763.06324 2116.10249 20.12668 1840.18981 DYNA INTERN> 623.56790 952.74609 0.00000 355.34717 320.94159 DYNA EXTERN> -1819.46463 -3718.96674 0.00000 -2556.19552 0.00000 DYNA PRESS> 0.00000 -1226.79321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2094.00000 -3782.30490 2041.68252 -5823.98742 299.23442 AVER PROP> 21.28372 -3762.81764 2100.13751 19.48726 2113.02070 AVER INTERN> 671.41015 934.14079 0.00000 372.44290 306.09671 AVER EXTERN> -1853.93825 -3709.75372 0.00000 -2544.38599 0.00000 AVER PRESS> 0.00000 -1408.68047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2094.00000 1.11413 24.67506 25.25281 3.61644 FLUC PROP> 0.20255 0.42573 24.07097 1.13090 798.91069 FLUC INTERN> 18.29487 21.34158 0.00000 14.07950 13.05465 FLUC EXTERN> 21.11270 19.62091 0.00000 9.39842 0.00000 FLUC PRESS> 0.00000 532.60712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.72825664E-04 -8.72825664E-04 E AT STEP 0 : -3762.3808 -3762.3808 CORR. COEFFICIENT : -0.59183336 -0.59183336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1047000 2094.00000 -3783.18992 2058.83422 -5842.02414 301.74822 DYNA PROP> 20.97315 -3767.58752 2116.10249 15.60240 1840.18981 DYNA INTERN> 623.56790 952.74609 0.00000 355.34717 320.94159 DYNA EXTERN> -1819.46463 -3718.96674 0.00000 -2556.19552 0.00000 DYNA PRESS> 0.00000 -1226.79321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047000 UPDECI: Nonbond update at step 1047020 UPDECI: Nonbond update at step 1047040 UPDECI: Nonbond update at step 1047060 UPDECI: Nonbond update at step 1047080 DYNA> 1047100 2094.20000 -3780.94150 2018.04523 -5798.98672 295.77008 DYNA PROP> 21.70406 -3763.64952 2078.63548 17.29198 2811.41518 DYNA INTERN> 697.84051 931.55809 0.00000 346.05042 331.63306 DYNA EXTERN> -1829.96860 -3717.30255 0.00000 -2558.79766 0.00000 DYNA PRESS> 0.00000 -1874.27679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047100 UPDECI: Nonbond update at step 1047120 UPDECI: Nonbond update at step 1047140 UPDECI: Nonbond update at step 1047160 UPDECI: Nonbond update at step 1047180 DYNA> 1047200 2094.40000 -3783.78425 2065.66533 -5849.44958 302.74940 DYNA PROP> 21.15580 -3763.13837 2123.52082 20.64589 964.94620 DYNA INTERN> 642.82835 923.91976 0.00000 395.31542 300.98247 DYNA EXTERN> -1831.97511 -3724.21824 0.00000 -2556.30224 0.00000 DYNA PRESS> 0.00000 -643.29747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1047200 2094.40000 -3783.78425 2065.66533 -5849.44958 302.74940 DYNA PROP> 21.15580 -3764.61443 2123.52082 19.16982 964.94620 DYNA INTERN> 642.82835 923.91976 0.00000 395.31542 300.98247 DYNA EXTERN> -1831.97511 -3724.21824 0.00000 -2556.30224 0.00000 DYNA PRESS> 0.00000 -643.29747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047200 UPDECI: Nonbond update at step 1047220 UPDECI: Nonbond update at step 1047240 UPDECI: Nonbond update at step 1047260 UPDECI: Nonbond update at step 1047280 DYNA> 1047300 2094.60000 -3783.36299 2048.29839 -5831.66138 300.20406 DYNA PROP> 21.36109 -3762.55864 2106.79872 20.80435 2394.68151 DYNA INTERN> 695.43531 910.54689 0.00000 367.60390 318.90406 DYNA EXTERN> -1841.96666 -3728.06736 0.00000 -2554.11752 0.00000 DYNA PRESS> 0.00000 -1596.45434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047300 UPDECI: Nonbond update at step 1047320 UPDECI: Nonbond update at step 1047340 UPDECI: Nonbond update at step 1047360 UPDECI: Nonbond update at step 1047380 DYNA> 1047400 2094.80000 -3785.65676 2083.96716 -5869.62392 305.43177 DYNA PROP> 21.18270 -3762.96832 2140.59834 22.68844 4117.55182 DYNA INTERN> 692.99289 881.39581 0.00000 370.92918 293.64218 DYNA EXTERN> -1837.01535 -3716.77662 0.00000 -2554.79202 0.00000 DYNA PRESS> 0.00000 -2745.03455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1047400 2094.80000 -3785.65676 2083.96716 -5869.62392 305.43177 DYNA PROP> 21.18270 -3769.81706 2140.59834 15.83971 4117.55182 DYNA INTERN> 692.99289 881.39581 0.00000 370.92918 293.64218 DYNA EXTERN> -1837.01535 -3716.77662 0.00000 -2554.79202 0.00000 DYNA PRESS> 0.00000 -2745.03455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047400 UPDECI: Nonbond update at step 1047420 UPDECI: Nonbond update at step 1047440 UPDECI: Nonbond update at step 1047460 UPDECI: Nonbond update at step 1047480 DYNA> 1047500 2095.00000 -3782.02172 2006.42984 -5788.45156 294.06769 DYNA PROP> 21.63551 -3763.44408 2066.42842 18.57764 1077.21721 DYNA INTERN> 671.46030 948.65445 0.00000 382.12523 308.28755 DYNA EXTERN> -1859.52120 -3689.64171 0.00000 -2549.81617 0.00000 DYNA PRESS> 0.00000 -718.14481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047500 UPDECI: Nonbond update at step 1047520 UPDECI: Nonbond update at step 1047540 UPDECI: Nonbond update at step 1047560 UPDECI: Nonbond update at step 1047580 DYNA> 1047600 2095.20000 -3782.31041 2004.98584 -5787.29625 293.85606 DYNA PROP> 21.38390 -3763.11389 2064.05059 19.19653 2089.18955 DYNA INTERN> 678.57881 930.06647 0.00000 360.06254 333.71827 DYNA EXTERN> -1824.40887 -3706.27279 0.00000 -2559.04068 0.00000 DYNA PRESS> 0.00000 -1392.79303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1047600 2095.20000 -3782.31041 2004.98584 -5787.29625 293.85606 DYNA PROP> 21.38390 -3758.90282 2064.05059 23.40759 2089.18955 DYNA INTERN> 678.57881 930.06647 0.00000 360.06254 333.71827 DYNA EXTERN> -1824.40887 -3706.27279 0.00000 -2559.04068 0.00000 DYNA PRESS> 0.00000 -1392.79303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047600 UPDECI: Nonbond update at step 1047620 UPDECI: Nonbond update at step 1047640 UPDECI: Nonbond update at step 1047660 UPDECI: Nonbond update at step 1047680 DYNA> 1047700 2095.40000 -3782.13475 2068.41497 -5850.54972 303.15240 DYNA PROP> 21.10413 -3762.19895 2126.59867 19.93580 1093.92822 DYNA INTERN> 637.87915 952.45584 0.00000 377.19148 296.69152 DYNA EXTERN> -1856.88310 -3697.39825 0.00000 -2560.48636 0.00000 DYNA PRESS> 0.00000 -729.28548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047700 UPDECI: Nonbond update at step 1047720 UPDECI: Nonbond update at step 1047740 UPDECI: Nonbond update at step 1047760 UPDECI: Nonbond update at step 1047780 DYNA> 1047800 2095.60000 -3780.02333 2035.57646 -5815.59979 298.33950 DYNA PROP> 21.73348 -3761.99284 2096.16126 18.03049 1720.89651 DYNA INTERN> 697.94933 899.47571 0.00000 370.67065 293.67133 DYNA EXTERN> -1811.12546 -3715.42321 0.00000 -2550.81815 0.00000 DYNA PRESS> 0.00000 -1147.26434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1047800 2095.60000 -3780.02333 2035.57646 -5815.59979 298.33950 DYNA PROP> 21.73348 -3758.87159 2096.16126 21.15174 1720.89651 DYNA INTERN> 697.94933 899.47571 0.00000 370.67065 293.67133 DYNA EXTERN> -1811.12546 -3715.42321 0.00000 -2550.81815 0.00000 DYNA PRESS> 0.00000 -1147.26434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047800 UPDECI: Nonbond update at step 1047820 UPDECI: Nonbond update at step 1047840 UPDECI: Nonbond update at step 1047860 UPDECI: Nonbond update at step 1047880 DYNA> 1047900 2095.80000 -3781.54362 2068.67876 -5850.22238 303.19106 DYNA PROP> 21.35408 -3761.60528 2126.79042 19.93834 1399.63237 DYNA INTERN> 667.25449 902.48866 0.00000 378.55092 292.96712 DYNA EXTERN> -1854.04330 -3676.37150 0.00000 -2561.06878 0.00000 DYNA PRESS> 0.00000 -933.08825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1047900 UPDECI: Nonbond update at step 1047920 UPDECI: Nonbond update at step 1047940 UPDECI: Nonbond update at step 1047960 UPDECI: Nonbond update at step 1047980 DYNA> 1048000 2096.00000 -3780.65671 2015.99051 -5796.64723 295.46893 DYNA PROP> 21.64462 -3762.21208 2075.26847 18.44463 3514.29317 DYNA INTERN> 693.57894 893.19174 0.00000 374.85237 318.60196 DYNA EXTERN> -1834.44594 -3663.03090 0.00000 -2579.39540 0.00000 DYNA PRESS> 0.00000 -2342.86212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2096.00000 -3782.36613 2039.08786 -5821.45398 298.85414 AVER PROP> 21.34363 -3762.78878 2097.81726 19.57735 2109.10195 AVER INTERN> 671.73934 934.60200 0.00000 373.93647 306.82580 AVER EXTERN> -1839.71219 -3710.83620 0.00000 -2558.00921 0.00000 AVER PRESS> 0.00000 -1406.06796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2096.00000 1.31345 24.62813 25.38952 3.60956 FLUC PROP> 0.23019 0.67472 23.96060 1.22342 772.74535 FLUC INTERN> 17.86150 20.16368 0.00000 13.07106 12.66733 FLUC EXTERN> 16.59776 19.30243 0.00000 7.11608 0.00000 FLUC PRESS> 0.00000 515.16357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.94392877E-03 1.94392877E-03 E AT STEP 0 : -3763.7617 -3763.7617 CORR. COEFFICIENT : 0.83169810 0.83169810 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1048000 2096.00000 -3780.65671 2015.99051 -5796.64723 295.46893 DYNA PROP> 21.64462 -3757.20627 2075.26847 23.45044 3514.29317 DYNA INTERN> 693.57894 893.19174 0.00000 374.85237 318.60196 DYNA EXTERN> -1834.44594 -3663.03090 0.00000 -2579.39540 0.00000 DYNA PRESS> 0.00000 -2342.86212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048000 UPDECI: Nonbond update at step 1048020 UPDECI: Nonbond update at step 1048040 UPDECI: Nonbond update at step 1048060 UPDECI: Nonbond update at step 1048080 DYNA> 1048100 2096.20000 -3779.57385 2018.21722 -5797.79107 295.79528 DYNA PROP> 21.50352 -3760.82400 2077.15294 18.74985 1392.81969 DYNA INTERN> 687.27153 919.18090 0.00000 366.87568 319.01922 DYNA EXTERN> -1840.84132 -3695.14064 0.00000 -2554.15644 0.00000 DYNA PRESS> 0.00000 -928.54646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048100 UPDECI: Nonbond update at step 1048120 UPDECI: Nonbond update at step 1048140 UPDECI: Nonbond update at step 1048160 UPDECI: Nonbond update at step 1048180 DYNA> 1048200 2096.40000 -3781.13983 2055.35902 -5836.49884 301.23888 DYNA PROP> 21.31072 -3761.50166 2113.52966 19.63817 2259.39766 DYNA INTERN> 688.98823 927.69827 0.00000 360.16398 285.55570 DYNA EXTERN> -1846.52497 -3700.23003 0.00000 -2552.15003 0.00000 DYNA PRESS> 0.00000 -1506.26511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1048200 2096.40000 -3781.13983 2055.35902 -5836.49884 301.23888 DYNA PROP> 21.31072 -3757.76603 2113.52966 23.37379 2259.39766 DYNA INTERN> 688.98823 927.69827 0.00000 360.16398 285.55570 DYNA EXTERN> -1846.52497 -3700.23003 0.00000 -2552.15003 0.00000 DYNA PRESS> 0.00000 -1506.26511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048200 UPDECI: Nonbond update at step 1048220 UPDECI: Nonbond update at step 1048240 UPDECI: Nonbond update at step 1048260 UPDECI: Nonbond update at step 1048280 DYNA> 1048300 2096.60000 -3783.30955 2087.64225 -5870.95180 305.97040 DYNA PROP> 20.97955 -3761.62048 2143.86331 21.68907 3096.96761 DYNA INTERN> 654.57212 922.16221 0.00000 373.77731 313.06290 DYNA EXTERN> -1854.27077 -3711.42837 0.00000 -2568.82720 0.00000 DYNA PRESS> 0.00000 -2064.64508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048300 UPDECI: Nonbond update at step 1048320 UPDECI: Nonbond update at step 1048340 UPDECI: Nonbond update at step 1048360 UPDECI: Nonbond update at step 1048380 DYNA> 1048400 2096.80000 -3781.79264 2081.80847 -5863.60110 305.11539 DYNA PROP> 21.20256 -3761.60164 2138.97765 20.19100 1752.38234 DYNA INTERN> 690.51203 909.04861 0.00000 376.88991 293.42578 DYNA EXTERN> -1860.20134 -3715.72269 0.00000 -2557.55340 0.00000 DYNA PRESS> 0.00000 -1168.25489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1048400 2096.80000 -3781.79264 2081.80847 -5863.60110 305.11539 DYNA PROP> 21.20256 -3764.65652 2138.97765 17.13612 1752.38234 DYNA INTERN> 690.51203 909.04861 0.00000 376.88991 293.42578 DYNA EXTERN> -1860.20134 -3715.72269 0.00000 -2557.55340 0.00000 DYNA PRESS> 0.00000 -1168.25489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048400 UPDECI: Nonbond update at step 1048420 UPDECI: Nonbond update at step 1048440 UPDECI: Nonbond update at step 1048460 UPDECI: Nonbond update at step 1048480 DYNA> 1048500 2097.00000 -3778.84329 2053.19036 -5832.03365 300.92104 DYNA PROP> 21.41339 -3760.24103 2111.93158 18.60227 1305.15133 DYNA INTERN> 679.96990 936.84166 0.00000 376.47997 306.27440 DYNA EXTERN> -1867.80783 -3720.54008 0.00000 -2543.25167 0.00000 DYNA PRESS> 0.00000 -870.10088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048500 UPDECI: Nonbond update at step 1048520 UPDECI: Nonbond update at step 1048540 UPDECI: Nonbond update at step 1048560 UPDECI: Nonbond update at step 1048580 DYNA> 1048600 2097.20000 -3780.48703 2060.19229 -5840.67932 301.94726 DYNA PROP> 21.23173 -3760.33289 2117.70159 20.15415 2320.89444 DYNA INTERN> 703.12778 889.91810 0.00000 390.35624 302.75494 DYNA EXTERN> -1875.81419 -3705.11640 0.00000 -2545.90579 0.00000 DYNA PRESS> 0.00000 -1547.26296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1048600 2097.20000 -3780.48703 2060.19229 -5840.67932 301.94726 DYNA PROP> 21.23173 -3756.83475 2117.70159 23.65229 2320.89444 DYNA INTERN> 703.12778 889.91810 0.00000 390.35624 302.75494 DYNA EXTERN> -1875.81419 -3705.11640 0.00000 -2545.90579 0.00000 DYNA PRESS> 0.00000 -1547.26296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048600 UPDECI: Nonbond update at step 1048620 UPDECI: Nonbond update at step 1048640 UPDECI: Nonbond update at step 1048660 UPDECI: Nonbond update at step 1048680 DYNA> 1048700 2097.40000 -3779.54259 1986.23280 -5765.77539 291.10756 DYNA PROP> 21.35626 -3760.52449 2044.75413 19.01810 2710.83216 DYNA INTERN> 709.36194 935.73914 0.00000 377.87465 330.45398 DYNA EXTERN> -1879.71910 -3692.07752 0.00000 -2547.40848 0.00000 DYNA PRESS> 0.00000 -1807.22144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048700 UPDECI: Nonbond update at step 1048720 UPDECI: Nonbond update at step 1048740 UPDECI: Nonbond update at step 1048760 UPDECI: Nonbond update at step 1048780 DYNA> 1048800 2097.60000 -3778.73271 2057.62337 -5836.35608 301.57075 DYNA PROP> 21.63271 -3761.10885 2117.83931 17.62386 1246.47931 DYNA INTERN> 677.51924 917.39316 0.00000 373.19167 308.09305 DYNA EXTERN> -1864.21020 -3704.45010 0.00000 -2543.89290 0.00000 DYNA PRESS> 0.00000 -830.98621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1048800 2097.60000 -3778.73271 2057.62337 -5836.35608 301.57075 DYNA PROP> 21.63271 -3761.60330 2117.83931 17.12941 1246.47931 DYNA INTERN> 677.51924 917.39316 0.00000 373.19167 308.09305 DYNA EXTERN> -1864.21020 -3704.45010 0.00000 -2543.89290 0.00000 DYNA PRESS> 0.00000 -830.98621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048800 UPDECI: Nonbond update at step 1048820 UPDECI: Nonbond update at step 1048840 UPDECI: Nonbond update at step 1048860 UPDECI: Nonbond update at step 1048880 DYNA> 1048900 2097.80000 -3779.43409 2048.17978 -5827.61387 300.18668 DYNA PROP> 21.50161 -3760.55269 2107.50121 18.88140 2698.64891 DYNA INTERN> 710.18975 919.87996 0.00000 377.69134 309.25484 DYNA EXTERN> -1897.30473 -3714.01564 0.00000 -2533.30940 0.00000 DYNA PRESS> 0.00000 -1799.09927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1048900 UPDECI: Nonbond update at step 1048920 UPDECI: Nonbond update at step 1048940 UPDECI: Nonbond update at step 1048960 UPDECI: Nonbond update at step 1048980 DYNA> 1049000 2098.00000 -3778.69048 2027.27167 -5805.96215 297.12233 DYNA PROP> 21.39610 -3760.30702 2086.63743 18.38346 3201.74714 DYNA INTERN> 688.79237 940.26465 0.00000 368.48463 324.58793 DYNA EXTERN> -1893.55691 -3717.99652 0.00000 -2516.53830 0.00000 DYNA PRESS> 0.00000 -2134.49809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2098.00000 -3780.28683 2041.86383 -5822.15065 299.26099 AVER PROP> 21.31124 -3760.84408 2100.20343 19.44275 2059.26005 AVER INTERN> 674.46359 932.26310 0.00000 375.34602 307.91021 AVER EXTERN> -1859.86378 -3703.20494 0.00000 -2549.06484 0.00000 AVER PRESS> 0.00000 -1372.84004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2098.00000 1.13127 25.66143 26.31063 3.76101 FLUC PROP> 0.19936 0.54420 25.04311 1.09616 826.89549 FLUC INTERN> 17.86564 20.87040 0.00000 12.73854 12.65668 FLUC EXTERN> 20.57406 21.13701 0.00000 14.30061 0.00000 FLUC PRESS> 0.00000 551.26366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37137487E-03 1.37137487E-03 E AT STEP 0 : -3761.5304 -3761.5304 CORR. COEFFICIENT : 0.72745902 0.72745902 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1049000 2098.00000 -3778.69048 2027.27167 -5805.96215 297.12233 DYNA PROP> 21.39610 -3764.51287 2086.63743 14.17761 3201.74714 DYNA INTERN> 688.79237 940.26465 0.00000 368.48463 324.58793 DYNA EXTERN> -1893.55691 -3717.99652 0.00000 -2516.53830 0.00000 DYNA PRESS> 0.00000 -2134.49809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049000 UPDECI: Nonbond update at step 1049020 UPDECI: Nonbond update at step 1049040 UPDECI: Nonbond update at step 1049060 UPDECI: Nonbond update at step 1049080 DYNA> 1049100 2098.20000 -3780.28794 2045.14881 -5825.43675 299.74245 DYNA PROP> 21.17886 -3760.54707 2103.14231 19.74087 3266.91722 DYNA INTERN> 683.15855 923.17830 0.00000 394.03310 300.92312 DYNA EXTERN> -1852.96219 -3745.24019 0.00000 -2528.52743 0.00000 DYNA PRESS> 0.00000 -2177.94481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049100 UPDECI: Nonbond update at step 1049120 UPDECI: Nonbond update at step 1049140 UPDECI: Nonbond update at step 1049160 UPDECI: Nonbond update at step 1049180 DYNA> 1049200 2098.40000 -3780.57373 2064.08661 -5844.66035 302.51802 DYNA PROP> 21.23093 -3760.45013 2121.96459 20.12360 1378.63948 DYNA INTERN> 644.47425 941.37048 0.00000 388.83402 309.40096 DYNA EXTERN> -1849.82247 -3724.35962 0.00000 -2554.55798 0.00000 DYNA PRESS> 0.00000 -919.09298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1049200 2098.40000 -3780.57373 2064.08661 -5844.66035 302.51802 DYNA PROP> 21.23093 -3755.35194 2121.96459 25.22179 1378.63948 DYNA INTERN> 644.47425 941.37048 0.00000 388.83402 309.40096 DYNA EXTERN> -1849.82247 -3724.35962 0.00000 -2554.55798 0.00000 DYNA PRESS> 0.00000 -919.09298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049200 UPDECI: Nonbond update at step 1049220 UPDECI: Nonbond update at step 1049240 UPDECI: Nonbond update at step 1049260 UPDECI: Nonbond update at step 1049280 DYNA> 1049300 2098.60000 -3781.75012 2021.58657 -5803.33668 296.28910 DYNA PROP> 21.26051 -3761.32745 2078.57888 20.42267 1591.00953 DYNA INTERN> 658.05272 933.44807 0.00000 376.49939 326.29013 DYNA EXTERN> -1835.76827 -3690.81187 0.00000 -2571.04686 0.00000 DYNA PRESS> 0.00000 -1060.67302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049300 UPDECI: Nonbond update at step 1049320 UPDECI: Nonbond update at step 1049340 UPDECI: Nonbond update at step 1049360 UPDECI: Nonbond update at step 1049380 DYNA> 1049400 2098.80000 -3780.97417 1994.91475 -5775.88893 292.38001 DYNA PROP> 21.22794 -3761.00694 2053.01069 19.96723 2628.85058 DYNA INTERN> 665.48641 946.74924 0.00000 375.02694 307.83593 DYNA EXTERN> -1856.27347 -3638.53025 0.00000 -2576.18373 0.00000 DYNA PRESS> 0.00000 -1752.56706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1049400 2098.80000 -3780.97417 1994.91475 -5775.88893 292.38001 DYNA PROP> 21.22794 -3764.27365 2053.01069 16.70053 2628.85058 DYNA INTERN> 665.48641 946.74924 0.00000 375.02694 307.83593 DYNA EXTERN> -1856.27347 -3638.53025 0.00000 -2576.18373 0.00000 DYNA PRESS> 0.00000 -1752.56706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049400 UPDECI: Nonbond update at step 1049420 UPDECI: Nonbond update at step 1049440 UPDECI: Nonbond update at step 1049460 UPDECI: Nonbond update at step 1049480 DYNA> 1049500 2099.00000 -3780.17187 2026.69848 -5806.87035 297.03832 DYNA PROP> 21.36408 -3760.29228 2084.71582 19.87959 1691.32380 DYNA INTERN> 684.14464 928.95637 0.00000 377.76143 286.24614 DYNA EXTERN> -1817.95474 -3690.61568 0.00000 -2575.40851 0.00000 DYNA PRESS> 0.00000 -1127.54920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049500 UPDECI: Nonbond update at step 1049520 UPDECI: Nonbond update at step 1049540 UPDECI: Nonbond update at step 1049560 UPDECI: Nonbond update at step 1049580 DYNA> 1049600 2099.20000 -3781.02708 2052.92803 -5833.95511 300.88259 DYNA PROP> 21.27840 -3760.50730 2111.01898 20.51979 2728.40173 DYNA INTERN> 680.81067 914.39845 0.00000 357.90544 293.05331 DYNA EXTERN> -1791.18884 -3711.88326 0.00000 -2577.05087 0.00000 DYNA PRESS> 0.00000 -1818.93449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1049600 2099.20000 -3781.02708 2052.92803 -5833.95511 300.88259 DYNA PROP> 21.27840 -3756.69261 2111.01898 24.33447 2728.40173 DYNA INTERN> 680.81067 914.39845 0.00000 357.90544 293.05331 DYNA EXTERN> -1791.18884 -3711.88326 0.00000 -2577.05087 0.00000 DYNA PRESS> 0.00000 -1818.93449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049600 UPDECI: Nonbond update at step 1049620 UPDECI: Nonbond update at step 1049640 UPDECI: Nonbond update at step 1049660 UPDECI: Nonbond update at step 1049680 DYNA> 1049700 2099.40000 -3781.32909 2054.29618 -5835.62528 301.08311 DYNA PROP> 21.12641 -3761.00283 2112.39896 20.32626 959.69620 DYNA INTERN> 645.00653 937.36533 0.00000 352.03853 322.13765 DYNA EXTERN> -1794.78409 -3712.22771 0.00000 -2585.16151 0.00000 DYNA PRESS> 0.00000 -639.79747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049700 UPDECI: Nonbond update at step 1049720 UPDECI: Nonbond update at step 1049740 UPDECI: Nonbond update at step 1049760 UPDECI: Nonbond update at step 1049780 DYNA> 1049800 2099.60000 -3782.13842 2051.21097 -5833.34939 300.63093 DYNA PROP> 20.87922 -3760.88880 2108.48420 21.24963 2781.93544 DYNA INTERN> 647.55958 964.12347 0.00000 365.74544 285.07523 DYNA EXTERN> -1837.56212 -3685.33377 0.00000 -2572.95723 0.00000 DYNA PRESS> 0.00000 -1854.62363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1049800 2099.60000 -3782.13842 2051.21097 -5833.34939 300.63093 DYNA PROP> 20.87922 -3764.08909 2108.48420 18.04933 2781.93544 DYNA INTERN> 647.55958 964.12347 0.00000 365.74544 285.07523 DYNA EXTERN> -1837.56212 -3685.33377 0.00000 -2572.95723 0.00000 DYNA PRESS> 0.00000 -1854.62363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049800 UPDECI: Nonbond update at step 1049820 UPDECI: Nonbond update at step 1049840 UPDECI: Nonbond update at step 1049860 UPDECI: Nonbond update at step 1049880 DYNA> 1049900 2099.80000 -3779.05347 2008.17551 -5787.22898 294.32354 DYNA PROP> 21.32116 -3760.38862 2067.40843 18.66485 1396.49571 DYNA INTERN> 658.48355 968.00781 0.00000 374.63920 293.64488 DYNA EXTERN> -1798.20681 -3742.76365 0.00000 -2541.03396 0.00000 DYNA PRESS> 0.00000 -930.99714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1049900 UPDECI: Nonbond update at step 1049920 UPDECI: Nonbond update at step 1049940 UPDECI: Nonbond update at step 1049960 UPDECI: Nonbond update at step 1049980 DYNA> 1050000 2100.00000 -3780.33319 2062.19213 -5842.52532 302.24036 DYNA PROP> 21.06263 -3759.90753 2119.82070 20.42566 1459.77072 DYNA INTERN> 665.34743 962.12217 0.00000 326.33945 308.30798 DYNA EXTERN> -1839.29394 -3709.23095 0.00000 -2556.11746 0.00000 DYNA PRESS> 0.00000 -973.18048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2100.00000 -3780.17263 2032.49152 -5812.66415 297.88736 AVER PROP> 21.27148 -3760.68295 2090.95110 19.48968 2125.43775 AVER INTERN> 669.53950 936.63442 0.00000 376.13357 304.10262 AVER EXTERN> -1831.61610 -3704.51191 0.00000 -2562.94625 0.00000 AVER PRESS> 0.00000 -1416.95850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2100.00000 1.15107 24.74290 25.31696 3.62639 FLUC PROP> 0.21392 0.42604 24.11095 1.17216 779.97793 FLUC INTERN> 17.03672 20.25869 0.00000 14.38593 13.51861 FLUC EXTERN> 27.40380 28.10929 0.00000 20.16812 0.00000 FLUC PRESS> 0.00000 519.98529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.44276663E-04 -4.44276663E-04 E AT STEP 0 : -3760.4606 -3760.4606 CORR. COEFFICIENT : -0.30103324 -0.30103324 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1050000 2100.00000 -3780.33319 2062.19213 -5842.52532 302.24036 DYNA PROP> 21.06263 -3760.64041 2119.82070 19.69278 1459.77072 DYNA INTERN> 665.34743 962.12217 0.00000 326.33945 308.30798 DYNA EXTERN> -1839.29394 -3709.23095 0.00000 -2556.11746 0.00000 DYNA PRESS> 0.00000 -973.18048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050000 UPDECI: Nonbond update at step 1050020 UPDECI: Nonbond update at step 1050040 UPDECI: Nonbond update at step 1050060 UPDECI: Nonbond update at step 1050080 DYNA> 1050100 2100.20000 -3779.75078 2038.95859 -5818.70936 298.83519 DYNA PROP> 21.16459 -3760.60467 2097.50292 19.14610 2447.40796 DYNA INTERN> 673.12329 931.85737 0.00000 371.33868 318.73580 DYNA EXTERN> -1852.10768 -3695.71548 0.00000 -2565.94133 0.00000 DYNA PRESS> 0.00000 -1631.60530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050100 UPDECI: Nonbond update at step 1050120 UPDECI: Nonbond update at step 1050140 UPDECI: Nonbond update at step 1050160 UPDECI: Nonbond update at step 1050180 DYNA> 1050200 2100.40000 -3777.32484 1991.39187 -5768.71670 291.86369 DYNA PROP> 21.56868 -3760.01346 2051.93172 17.31138 2996.36989 DYNA INTERN> 701.52286 934.66026 0.00000 361.45078 303.34010 DYNA EXTERN> -1821.04989 -3676.42232 0.00000 -2572.21849 0.00000 DYNA PRESS> 0.00000 -1997.57993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1050200 2100.40000 -3777.32484 1991.39187 -5768.71670 291.86369 DYNA PROP> 21.56868 -3758.64969 2051.93172 18.67515 2996.36989 DYNA INTERN> 701.52286 934.66026 0.00000 361.45078 303.34010 DYNA EXTERN> -1821.04989 -3676.42232 0.00000 -2572.21849 0.00000 DYNA PRESS> 0.00000 -1997.57993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050200 UPDECI: Nonbond update at step 1050220 UPDECI: Nonbond update at step 1050240 UPDECI: Nonbond update at step 1050260 UPDECI: Nonbond update at step 1050280 DYNA> 1050300 2100.60000 -3781.80064 2093.67875 -5875.47939 306.85513 DYNA PROP> 20.52378 -3758.50653 2148.94076 23.29410 1466.39219 DYNA INTERN> 623.88942 906.22762 0.00000 379.88034 325.53586 DYNA EXTERN> -1863.21905 -3692.05430 0.00000 -2555.73926 0.00000 DYNA PRESS> 0.00000 -977.59479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050300 UPDECI: Nonbond update at step 1050320 UPDECI: Nonbond update at step 1050340 UPDECI: Nonbond update at step 1050360 UPDECI: Nonbond update at step 1050380 DYNA> 1050400 2100.80000 -3779.22179 2012.74078 -5791.96257 294.99264 DYNA PROP> 21.08893 -3758.83205 2070.56999 20.38974 1548.43334 DYNA INTERN> 653.41992 946.37913 0.00000 394.96335 289.76224 DYNA EXTERN> -1840.77640 -3682.35604 0.00000 -2553.35477 0.00000 DYNA PRESS> 0.00000 -1032.28889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1050400 2100.80000 -3779.22179 2012.74078 -5791.96257 294.99264 DYNA PROP> 21.08893 -3757.71890 2070.56999 21.50289 1548.43334 DYNA INTERN> 653.41992 946.37913 0.00000 394.96335 289.76224 DYNA EXTERN> -1840.77640 -3682.35604 0.00000 -2553.35477 0.00000 DYNA PRESS> 0.00000 -1032.28889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050400 UPDECI: Nonbond update at step 1050420 UPDECI: Nonbond update at step 1050440 UPDECI: Nonbond update at step 1050460 UPDECI: Nonbond update at step 1050480 DYNA> 1050500 2101.00000 -3777.50643 2031.35165 -5808.85809 297.72030 DYNA PROP> 21.52141 -3758.82353 2091.12121 18.68290 2853.99887 DYNA INTERN> 693.75460 892.82210 0.00000 396.68374 321.82557 DYNA EXTERN> -1856.32319 -3697.38288 0.00000 -2560.23802 0.00000 DYNA PRESS> 0.00000 -1902.66591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050500 UPDECI: Nonbond update at step 1050520 UPDECI: Nonbond update at step 1050540 UPDECI: Nonbond update at step 1050560 UPDECI: Nonbond update at step 1050580 DYNA> 1050600 2101.20000 -3779.55384 2062.54450 -5842.09833 302.29201 DYNA PROP> 20.86863 -3758.68095 2119.63192 20.87289 1405.84956 DYNA INTERN> 644.53849 928.10991 0.00000 399.67279 319.54668 DYNA EXTERN> -1859.30472 -3717.39353 0.00000 -2557.26795 0.00000 DYNA PRESS> 0.00000 -937.23304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1050600 2101.20000 -3779.55384 2062.54450 -5842.09833 302.29201 DYNA PROP> 20.86863 -3759.65469 2119.63192 19.89915 1405.84956 DYNA INTERN> 644.53849 928.10991 0.00000 399.67279 319.54668 DYNA EXTERN> -1859.30472 -3717.39353 0.00000 -2557.26795 0.00000 DYNA PRESS> 0.00000 -937.23304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050600 UPDECI: Nonbond update at step 1050620 UPDECI: Nonbond update at step 1050640 UPDECI: Nonbond update at step 1050660 UPDECI: Nonbond update at step 1050680 DYNA> 1050700 2101.40000 -3777.07417 2038.19032 -5815.26449 298.72259 DYNA PROP> 21.26504 -3757.81669 2096.56911 19.25747 1962.64321 DYNA INTERN> 653.68808 936.33160 0.00000 393.48372 309.67008 DYNA EXTERN> -1856.23454 -3704.88566 0.00000 -2547.31777 0.00000 DYNA PRESS> 0.00000 -1308.42881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050700 UPDECI: Nonbond update at step 1050720 UPDECI: Nonbond update at step 1050740 UPDECI: Nonbond update at step 1050760 UPDECI: Nonbond update at step 1050780 DYNA> 1050800 2101.60000 -3778.12840 2054.72914 -5832.85754 301.14657 DYNA PROP> 21.01601 -3758.16309 2113.30971 19.96531 1284.43213 DYNA INTERN> 646.41305 952.41556 0.00000 377.14876 306.83540 DYNA EXTERN> -1851.56027 -3699.95733 0.00000 -2564.15271 0.00000 DYNA PRESS> 0.00000 -856.28809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1050800 2101.60000 -3778.12840 2054.72914 -5832.85754 301.14657 DYNA PROP> 21.01601 -3760.78408 2113.30971 17.34433 1284.43213 DYNA INTERN> 646.41305 952.41556 0.00000 377.14876 306.83540 DYNA EXTERN> -1851.56027 -3699.95733 0.00000 -2564.15271 0.00000 DYNA PRESS> 0.00000 -856.28809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050800 UPDECI: Nonbond update at step 1050820 UPDECI: Nonbond update at step 1050840 UPDECI: Nonbond update at step 1050860 UPDECI: Nonbond update at step 1050880 DYNA> 1050900 2101.80000 -3778.45126 2001.42049 -5779.87174 293.33351 DYNA PROP> 21.46407 -3759.25666 2061.18066 19.19459 1988.04491 DYNA INTERN> 677.07688 966.05745 0.00000 359.69230 308.09609 DYNA EXTERN> -1828.41451 -3693.23600 0.00000 -2569.14396 0.00000 DYNA PRESS> 0.00000 -1325.36327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1050900 UPDECI: Nonbond update at step 1050920 UPDECI: Nonbond update at step 1050940 UPDECI: Nonbond update at step 1050960 UPDECI: Nonbond update at step 1050980 DYNA> 1051000 2102.00000 -3777.74743 2026.09132 -5803.83875 296.94933 DYNA PROP> 21.53545 -3759.54710 2085.78307 18.20033 1142.02815 DYNA INTERN> 669.45495 925.59365 0.00000 376.56141 320.36071 DYNA EXTERN> -1819.29766 -3708.43927 0.00000 -2568.07255 0.00000 DYNA PRESS> 0.00000 -761.35210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2102.00000 -3778.54185 2040.55447 -5819.09631 299.06909 AVER PROP> 21.23871 -3758.99009 2099.21302 19.55175 2060.72945 AVER INTERN> 663.16018 941.24390 0.00000 373.17660 305.38572 AVER EXTERN> -1840.02004 -3702.48745 0.00000 -2559.55522 0.00000 AVER PRESS> 0.00000 -1373.81963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2102.00000 1.40995 26.18588 26.82235 3.83787 FLUC PROP> 0.24946 0.72394 25.42106 1.33316 704.76731 FLUC INTERN> 19.31823 19.56767 0.00000 15.33159 12.84324 FLUC EXTERN> 19.83016 17.12499 0.00000 7.17492 0.00000 FLUC PRESS> 0.00000 469.84487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19422412E-03 1.19422412E-03 E AT STEP 0 : -3759.5878 -3759.5878 CORR. COEFFICIENT : 0.47620631 0.47620631 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1051000 2102.00000 -3777.74743 2026.09132 -5803.83875 296.94933 DYNA PROP> 21.53545 -3756.01200 2085.78307 21.73543 1142.02815 DYNA INTERN> 669.45495 925.59365 0.00000 376.56141 320.36071 DYNA EXTERN> -1819.29766 -3708.43927 0.00000 -2568.07255 0.00000 DYNA PRESS> 0.00000 -761.35210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051000 UPDECI: Nonbond update at step 1051020 UPDECI: Nonbond update at step 1051040 UPDECI: Nonbond update at step 1051060 UPDECI: Nonbond update at step 1051080 DYNA> 1051100 2102.20000 -3777.19479 2024.96525 -5802.16004 296.78429 DYNA PROP> 21.47145 -3759.48599 2084.58519 17.70880 2054.49847 DYNA INTERN> 687.78189 905.99689 0.00000 381.83020 312.35043 DYNA EXTERN> -1806.73967 -3713.82664 0.00000 -2569.55314 0.00000 DYNA PRESS> 0.00000 -1369.66565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051100 UPDECI: Nonbond update at step 1051120 UPDECI: Nonbond update at step 1051140 UPDECI: Nonbond update at step 1051160 UPDECI: Nonbond update at step 1051180 DYNA> 1051200 2102.40000 -3779.08097 2069.15545 -5848.23642 303.26093 DYNA PROP> 20.98036 -3758.96539 2126.22243 20.11558 2841.43268 DYNA INTERN> 643.76357 925.62605 0.00000 401.05293 310.28352 DYNA EXTERN> -1848.30758 -3714.94848 0.00000 -2565.70644 0.00000 DYNA PRESS> 0.00000 -1894.28846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1051200 2102.40000 -3779.08097 2069.15545 -5848.23642 303.26093 DYNA PROP> 20.98036 -3757.10658 2126.22243 21.97439 2841.43268 DYNA INTERN> 643.76357 925.62605 0.00000 401.05293 310.28352 DYNA EXTERN> -1848.30758 -3714.94848 0.00000 -2565.70644 0.00000 DYNA PRESS> 0.00000 -1894.28846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051200 UPDECI: Nonbond update at step 1051220 UPDECI: Nonbond update at step 1051240 UPDECI: Nonbond update at step 1051260 UPDECI: Nonbond update at step 1051280 DYNA> 1051300 2102.60000 -3775.95964 2027.40342 -5803.36305 297.14164 DYNA PROP> 21.23025 -3758.08646 2086.36682 17.87317 1098.14743 DYNA INTERN> 654.51118 944.29191 0.00000 373.07249 302.40660 DYNA EXTERN> -1821.95073 -3692.03095 0.00000 -2563.66355 0.00000 DYNA PRESS> 0.00000 -732.09829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051300 UPDECI: Nonbond update at step 1051320 UPDECI: Nonbond update at step 1051340 UPDECI: Nonbond update at step 1051360 UPDECI: Nonbond update at step 1051380 DYNA> 1051400 2102.80000 -3778.40960 2053.06378 -5831.47339 300.90249 DYNA PROP> 21.13065 -3759.36770 2110.74943 19.04191 3173.12668 DYNA INTERN> 671.31191 936.70816 0.00000 387.01918 302.37552 DYNA EXTERN> -1825.59515 -3718.30685 0.00000 -2584.98617 0.00000 DYNA PRESS> 0.00000 -2115.41778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1051400 2102.80000 -3778.40960 2053.06378 -5831.47339 300.90249 DYNA PROP> 21.13065 -3760.14394 2110.74943 18.26566 3173.12668 DYNA INTERN> 671.31191 936.70816 0.00000 387.01918 302.37552 DYNA EXTERN> -1825.59515 -3718.30685 0.00000 -2584.98617 0.00000 DYNA PRESS> 0.00000 -2115.41778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051400 UPDECI: Nonbond update at step 1051420 UPDECI: Nonbond update at step 1051440 UPDECI: Nonbond update at step 1051460 UPDECI: Nonbond update at step 1051480 DYNA> 1051500 2103.00000 -3779.17789 2037.81563 -5816.99352 298.66768 DYNA PROP> 20.96121 -3759.72965 2095.52783 19.44824 2231.58776 DYNA INTERN> 644.46734 954.35585 0.00000 386.53831 285.43093 DYNA EXTERN> -1807.54442 -3682.74482 0.00000 -2597.49672 0.00000 DYNA PRESS> 0.00000 -1487.72517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051500 UPDECI: Nonbond update at step 1051520 UPDECI: Nonbond update at step 1051540 UPDECI: Nonbond update at step 1051560 UPDECI: Nonbond update at step 1051580 DYNA> 1051600 2103.20000 -3780.39394 2052.27121 -5832.66516 300.78633 DYNA PROP> 21.15831 -3759.42021 2109.11272 20.97374 3332.89091 DYNA INTERN> 693.44230 911.11889 0.00000 382.42842 287.78197 DYNA EXTERN> -1833.79380 -3683.29448 0.00000 -2590.34845 0.00000 DYNA PRESS> 0.00000 -2221.92727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1051600 2103.20000 -3780.39394 2052.27121 -5832.66516 300.78633 DYNA PROP> 21.15831 -3767.30950 2109.11272 13.08444 3332.89091 DYNA INTERN> 693.44230 911.11889 0.00000 382.42842 287.78197 DYNA EXTERN> -1833.79380 -3683.29448 0.00000 -2590.34845 0.00000 DYNA PRESS> 0.00000 -2221.92727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051600 UPDECI: Nonbond update at step 1051620 UPDECI: Nonbond update at step 1051640 UPDECI: Nonbond update at step 1051660 UPDECI: Nonbond update at step 1051680 DYNA> 1051700 2103.40000 -3778.14565 2045.92835 -5824.07401 299.85670 DYNA PROP> 21.24114 -3759.47210 2104.64297 18.67355 1633.35122 DYNA INTERN> 669.48203 942.59886 0.00000 372.38119 286.00766 DYNA EXTERN> -1814.84759 -3702.92167 0.00000 -2576.77448 0.00000 DYNA PRESS> 0.00000 -1088.90081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051700 UPDECI: Nonbond update at step 1051720 UPDECI: Nonbond update at step 1051740 UPDECI: Nonbond update at step 1051760 UPDECI: Nonbond update at step 1051780 DYNA> 1051800 2103.60000 -3779.86457 2094.31600 -5874.18057 306.94852 DYNA PROP> 20.62757 -3758.71283 2150.82295 21.15174 1774.44779 DYNA INTERN> 648.25737 913.89665 0.00000 356.40806 306.21352 DYNA EXTERN> -1824.13749 -3696.24880 0.00000 -2578.56989 0.00000 DYNA PRESS> 0.00000 -1182.96519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1051800 2103.60000 -3779.86457 2094.31600 -5874.18057 306.94852 DYNA PROP> 20.62757 -3757.62667 2150.82295 22.23790 1774.44779 DYNA INTERN> 648.25737 913.89665 0.00000 356.40806 306.21352 DYNA EXTERN> -1824.13749 -3696.24880 0.00000 -2578.56989 0.00000 DYNA PRESS> 0.00000 -1182.96519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051800 UPDECI: Nonbond update at step 1051820 UPDECI: Nonbond update at step 1051840 UPDECI: Nonbond update at step 1051860 UPDECI: Nonbond update at step 1051880 DYNA> 1051900 2103.80000 -3773.88646 2012.75900 -5786.64546 294.99531 DYNA PROP> 21.98406 -3758.28364 2074.60576 15.60281 798.72904 DYNA INTERN> 702.68998 903.16883 0.00000 360.63479 306.56323 DYNA EXTERN> -1788.91484 -3711.60892 0.00000 -2559.17853 0.00000 DYNA PRESS> 0.00000 -532.48603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1051900 UPDECI: Nonbond update at step 1051920 UPDECI: Nonbond update at step 1051940 UPDECI: Nonbond update at step 1051960 UPDECI: Nonbond update at step 1051980 DYNA> 1052000 2104.00000 -3779.62670 2061.93683 -5841.56353 302.20295 DYNA PROP> 20.74123 -3758.70423 2118.92834 20.92247 3027.97752 DYNA INTERN> 659.37522 945.36398 0.00000 364.21021 295.95365 DYNA EXTERN> -1855.65338 -3669.63265 0.00000 -2581.18056 0.00000 DYNA PRESS> 0.00000 -2018.65168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2104.00000 -3778.26959 2042.12457 -5820.39416 299.29921 AVER PROP> 21.12210 -3758.92801 2100.14813 19.34158 2120.43820 AVER INTERN> 660.25274 940.96385 0.00000 376.08889 303.17507 AVER EXTERN> -1822.02369 -3702.40783 0.00000 -2576.44319 0.00000 AVER PRESS> 0.00000 -1413.62547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2104.00000 1.16233 24.45271 25.02576 3.58385 FLUC PROP> 0.21978 0.59132 23.84692 1.11680 726.40851 FLUC INTERN> 18.52175 20.48310 0.00000 14.86230 12.23713 FLUC EXTERN> 19.50878 18.64816 0.00000 10.43242 0.00000 FLUC PRESS> 0.00000 484.27234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.53002963E-04 9.53002963E-04 E AT STEP 0 : -3759.4050 -3759.4050 CORR. COEFFICIENT : 0.46524726 0.46524726 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1052000 2104.00000 -3779.62670 2061.93683 -5841.56353 302.20295 DYNA PROP> 20.74123 -3762.19878 2118.92834 17.42792 3027.97752 DYNA INTERN> 659.37522 945.36398 0.00000 364.21021 295.95365 DYNA EXTERN> -1855.65338 -3669.63265 0.00000 -2581.18056 0.00000 DYNA PRESS> 0.00000 -2018.65168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052000 UPDECI: Nonbond update at step 1052020 UPDECI: Nonbond update at step 1052040 UPDECI: Nonbond update at step 1052060 UPDECI: Nonbond update at step 1052080 DYNA> 1052100 2104.20000 -3778.84830 2010.69197 -5789.54028 294.69236 DYNA PROP> 21.36922 -3759.59687 2069.21017 19.25144 2479.79380 DYNA INTERN> 682.83910 909.62763 0.00000 371.56106 312.05191 DYNA EXTERN> -1777.58132 -3703.32448 0.00000 -2584.71418 0.00000 DYNA PRESS> 0.00000 -1653.19586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052100 UPDECI: Nonbond update at step 1052120 UPDECI: Nonbond update at step 1052140 UPDECI: Nonbond update at step 1052160 UPDECI: Nonbond update at step 1052180 DYNA> 1052200 2104.40000 -3780.28275 2065.10470 -5845.38745 302.66724 DYNA PROP> 20.98666 -3759.35361 2121.86332 20.92914 2422.36903 DYNA INTERN> 662.95024 926.31451 0.00000 353.89005 294.14613 DYNA EXTERN> -1803.24465 -3685.49606 0.00000 -2593.94767 0.00000 DYNA PRESS> 0.00000 -1614.91268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1052200 2104.40000 -3780.28275 2065.10470 -5845.38745 302.66724 DYNA PROP> 20.98666 -3764.30669 2121.86332 15.97606 2422.36903 DYNA INTERN> 662.95024 926.31451 0.00000 353.89005 294.14613 DYNA EXTERN> -1803.24465 -3685.49606 0.00000 -2593.94767 0.00000 DYNA PRESS> 0.00000 -1614.91268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052200 UPDECI: Nonbond update at step 1052220 UPDECI: Nonbond update at step 1052240 UPDECI: Nonbond update at step 1052260 UPDECI: Nonbond update at step 1052280 DYNA> 1052300 2104.60000 -3777.14857 2009.53096 -5786.67953 294.52220 DYNA PROP> 21.62708 -3760.05550 2070.12975 17.09306 3674.25549 DYNA INTERN> 695.27707 953.94112 0.00000 374.88723 312.46087 DYNA EXTERN> -1830.35049 -3697.32565 0.00000 -2595.56966 0.00000 DYNA PRESS> 0.00000 -2449.50366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052300 UPDECI: Nonbond update at step 1052320 UPDECI: Nonbond update at step 1052340 UPDECI: Nonbond update at step 1052360 UPDECI: Nonbond update at step 1052380 DYNA> 1052400 2104.80000 -3781.98060 2049.40063 -5831.38124 300.36561 DYNA PROP> 20.80879 -3760.38288 2106.19538 21.59772 2641.26442 DYNA INTERN> 656.33303 930.47698 0.00000 364.53084 321.41711 DYNA EXTERN> -1804.00595 -3700.69255 0.00000 -2599.44070 0.00000 DYNA PRESS> 0.00000 -1760.84295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1052400 2104.80000 -3781.98060 2049.40063 -5831.38124 300.36561 DYNA PROP> 20.80879 -3759.41117 2106.19538 22.56943 2641.26442 DYNA INTERN> 656.33303 930.47698 0.00000 364.53084 321.41711 DYNA EXTERN> -1804.00595 -3700.69255 0.00000 -2599.44070 0.00000 DYNA PRESS> 0.00000 -1760.84295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052400 UPDECI: Nonbond update at step 1052420 UPDECI: Nonbond update at step 1052440 UPDECI: Nonbond update at step 1052460 UPDECI: Nonbond update at step 1052480 DYNA> 1052500 2105.00000 -3779.88020 2057.34867 -5837.22887 301.53049 DYNA PROP> 21.15283 -3759.51442 2115.52374 20.36579 2908.20070 DYNA INTERN> 647.26583 942.09759 0.00000 387.92564 286.17847 DYNA EXTERN> -1833.41149 -3677.77001 0.00000 -2589.51489 0.00000 DYNA PRESS> 0.00000 -1938.80047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052500 UPDECI: Nonbond update at step 1052520 UPDECI: Nonbond update at step 1052540 UPDECI: Nonbond update at step 1052560 UPDECI: Nonbond update at step 1052580 DYNA> 1052600 2105.20000 -3777.35571 2068.11395 -5845.46966 303.10828 DYNA PROP> 21.35071 -3758.43116 2127.35079 18.92455 1474.17662 DYNA INTERN> 657.99963 921.38224 0.00000 368.28225 304.16507 DYNA EXTERN> -1841.53698 -3690.80475 0.00000 -2564.95713 0.00000 DYNA PRESS> 0.00000 -982.78441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1052600 2105.20000 -3777.35571 2068.11395 -5845.46966 303.10828 DYNA PROP> 21.35071 -3754.79112 2127.35079 22.56460 1474.17662 DYNA INTERN> 657.99963 921.38224 0.00000 368.28225 304.16507 DYNA EXTERN> -1841.53698 -3690.80475 0.00000 -2564.95713 0.00000 DYNA PRESS> 0.00000 -982.78441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052600 UPDECI: Nonbond update at step 1052620 UPDECI: Nonbond update at step 1052640 UPDECI: Nonbond update at step 1052660 UPDECI: Nonbond update at step 1052680 DYNA> 1052700 2105.40000 -3775.86147 2040.94851 -5816.80997 299.12684 DYNA PROP> 21.23358 -3757.88777 2100.20720 17.97370 1106.47306 DYNA INTERN> 657.95787 943.97790 0.00000 375.13168 317.13061 DYNA EXTERN> -1843.28248 -3718.32858 0.00000 -2549.39698 0.00000 DYNA PRESS> 0.00000 -737.64870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052700 UPDECI: Nonbond update at step 1052720 UPDECI: Nonbond update at step 1052740 UPDECI: Nonbond update at step 1052760 UPDECI: Nonbond update at step 1052780 DYNA> 1052800 2105.60000 -3777.35365 2029.82857 -5807.18222 297.49707 DYNA PROP> 21.16902 -3757.77183 2088.02321 19.58182 1134.64788 DYNA INTERN> 661.86268 956.93878 0.00000 384.20711 283.64973 DYNA EXTERN> -1810.35910 -3740.01906 0.00000 -2543.46235 0.00000 DYNA PRESS> 0.00000 -756.43192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1052800 2105.60000 -3777.35365 2029.82857 -5807.18222 297.49707 DYNA PROP> 21.16902 -3758.57557 2088.02321 18.77808 1134.64788 DYNA INTERN> 661.86268 956.93878 0.00000 384.20711 283.64973 DYNA EXTERN> -1810.35910 -3740.01906 0.00000 -2543.46235 0.00000 DYNA PRESS> 0.00000 -756.43192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052800 UPDECI: Nonbond update at step 1052820 UPDECI: Nonbond update at step 1052840 UPDECI: Nonbond update at step 1052860 UPDECI: Nonbond update at step 1052880 DYNA> 1052900 2105.80000 -3777.30801 2044.13344 -5821.44145 299.59363 DYNA PROP> 21.20488 -3757.09729 2101.83208 20.21072 2399.94298 DYNA INTERN> 677.20625 941.13190 0.00000 370.17262 330.79347 DYNA EXTERN> -1833.27465 -3772.13861 0.00000 -2535.33243 0.00000 DYNA PRESS> 0.00000 -1599.96199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1052900 UPDECI: Nonbond update at step 1052920 UPDECI: Nonbond update at step 1052940 UPDECI: Nonbond update at step 1052960 UPDECI: Nonbond update at step 1052980 DYNA> 1053000 2106.00000 -3775.76863 2044.77127 -5820.53990 299.68711 DYNA PROP> 21.30108 -3757.59462 2104.01526 18.17401 1074.62870 DYNA INTERN> 650.94234 961.95033 0.00000 382.30707 305.54369 DYNA EXTERN> -1859.15011 -3705.03625 0.00000 -2557.09698 0.00000 DYNA PRESS> 0.00000 -716.41913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2106.00000 -3778.23070 2041.96574 -5820.19644 299.27593 AVER PROP> 21.24712 -3758.77388 2100.34662 19.45682 2072.69982 AVER INTERN> 665.63979 943.60867 0.00000 369.33816 304.06923 AVER EXTERN> -1821.73128 -3709.01141 0.00000 -2572.10961 0.00000 AVER PRESS> 0.00000 -1381.79988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2106.00000 1.55977 25.95489 26.52065 3.80402 FLUC PROP> 0.23001 1.04841 25.31212 1.25152 748.65884 FLUC INTERN> 17.50186 19.87728 0.00000 10.70204 12.27316 FLUC EXTERN> 22.50921 23.30279 0.00000 20.73873 0.00000 FLUC PRESS> 0.00000 499.10589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.85414785E-03 2.85414785E-03 E AT STEP 0 : -3760.2024 -3760.2024 CORR. COEFFICIENT : 0.78587736 0.78587736 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1053000 2106.00000 -3775.76863 2044.77127 -5820.53990 299.68711 DYNA PROP> 21.30108 -3761.88871 2104.01526 13.87992 1074.62870 DYNA INTERN> 650.94234 961.95033 0.00000 382.30707 305.54369 DYNA EXTERN> -1859.15011 -3705.03625 0.00000 -2557.09698 0.00000 DYNA PRESS> 0.00000 -716.41913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053000 UPDECI: Nonbond update at step 1053020 UPDECI: Nonbond update at step 1053040 UPDECI: Nonbond update at step 1053060 UPDECI: Nonbond update at step 1053080 DYNA> 1053100 2106.20000 -3775.67877 1987.19029 -5762.86906 291.24789 DYNA PROP> 21.31383 -3757.43445 2046.15984 18.24432 2730.53493 DYNA INTERN> 687.51360 962.83320 0.00000 365.48749 330.47098 DYNA EXTERN> -1845.08210 -3705.96171 0.00000 -2558.13052 0.00000 DYNA PRESS> 0.00000 -1820.35662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053100 UPDECI: Nonbond update at step 1053120 UPDECI: Nonbond update at step 1053140 UPDECI: Nonbond update at step 1053160 UPDECI: Nonbond update at step 1053180 DYNA> 1053200 2106.40000 -3777.04378 2042.71139 -5819.75517 299.38521 DYNA PROP> 21.43365 -3758.08501 2101.48628 18.95877 1554.97190 DYNA INTERN> 675.66011 918.84351 0.00000 364.70347 303.54094 DYNA EXTERN> -1812.57822 -3696.84569 0.00000 -2573.07929 0.00000 DYNA PRESS> 0.00000 -1036.64793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1053200 2106.40000 -3777.04378 2042.71139 -5819.75517 299.38521 DYNA PROP> 21.43365 -3759.35567 2101.48628 17.68811 1554.97190 DYNA INTERN> 675.66011 918.84351 0.00000 364.70347 303.54094 DYNA EXTERN> -1812.57822 -3696.84569 0.00000 -2573.07929 0.00000 DYNA PRESS> 0.00000 -1036.64793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053200 UPDECI: Nonbond update at step 1053220 UPDECI: Nonbond update at step 1053240 UPDECI: Nonbond update at step 1053260 UPDECI: Nonbond update at step 1053280 DYNA> 1053300 2106.60000 -3776.51996 2003.27187 -5779.79184 293.60485 DYNA PROP> 21.53459 -3758.15505 2063.28022 18.36491 3252.15096 DYNA INTERN> 690.94353 936.42292 0.00000 379.21581 291.47289 DYNA EXTERN> -1820.52464 -3674.92954 0.00000 -2582.39281 0.00000 DYNA PRESS> 0.00000 -2168.10064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053300 UPDECI: Nonbond update at step 1053320 UPDECI: Nonbond update at step 1053340 UPDECI: Nonbond update at step 1053360 UPDECI: Nonbond update at step 1053380 DYNA> 1053400 2106.80000 -3778.91553 2076.23061 -5855.14614 304.29788 DYNA PROP> 21.09228 -3758.00840 2133.92503 20.90713 2173.96881 DYNA INTERN> 648.61314 901.46884 0.00000 373.04726 289.92972 DYNA EXTERN> -1805.35024 -3681.54481 0.00000 -2581.31005 0.00000 DYNA PRESS> 0.00000 -1449.31254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1053400 2106.80000 -3778.91553 2076.23061 -5855.14614 304.29788 DYNA PROP> 21.09228 -3766.17562 2133.92503 12.73991 2173.96881 DYNA INTERN> 648.61314 901.46884 0.00000 373.04726 289.92972 DYNA EXTERN> -1805.35024 -3681.54481 0.00000 -2581.31005 0.00000 DYNA PRESS> 0.00000 -1449.31254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053400 UPDECI: Nonbond update at step 1053420 UPDECI: Nonbond update at step 1053440 UPDECI: Nonbond update at step 1053460 UPDECI: Nonbond update at step 1053480 DYNA> 1053500 2107.00000 -3774.90554 1979.54370 -5754.44924 290.12719 DYNA PROP> 21.75700 -3757.59722 2040.80387 17.30832 3258.62839 DYNA INTERN> 702.59393 945.82882 0.00000 391.10230 288.26702 DYNA EXTERN> -1836.61123 -3661.94733 0.00000 -2583.68276 0.00000 DYNA PRESS> 0.00000 -2172.41893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053500 UPDECI: Nonbond update at step 1053520 UPDECI: Nonbond update at step 1053540 UPDECI: Nonbond update at step 1053560 UPDECI: Nonbond update at step 1053580 DYNA> 1053600 2107.20000 -3775.90815 2010.14922 -5786.05737 294.61282 DYNA PROP> 21.46345 -3757.07777 2069.57622 18.83039 1393.98031 DYNA INTERN> 662.00037 932.86182 0.00000 396.71523 313.97148 DYNA EXTERN> -1828.07859 -3692.01031 0.00000 -2571.51738 0.00000 DYNA PRESS> 0.00000 -929.32021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1053600 2107.20000 -3775.90815 2010.14922 -5786.05737 294.61282 DYNA PROP> 21.46345 -3756.22713 2069.57622 19.68102 1393.98031 DYNA INTERN> 662.00037 932.86182 0.00000 396.71523 313.97148 DYNA EXTERN> -1828.07859 -3692.01031 0.00000 -2571.51738 0.00000 DYNA PRESS> 0.00000 -929.32021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053600 UPDECI: Nonbond update at step 1053620 UPDECI: Nonbond update at step 1053640 UPDECI: Nonbond update at step 1053660 UPDECI: Nonbond update at step 1053680 DYNA> 1053700 2107.40000 -3776.24379 2014.21285 -5790.45664 295.20839 DYNA PROP> 21.37393 -3756.97708 2073.87151 19.26671 2723.08824 DYNA INTERN> 678.01950 964.88342 0.00000 396.74386 275.32953 DYNA EXTERN> -1840.52012 -3688.80817 0.00000 -2576.10467 0.00000 DYNA PRESS> 0.00000 -1815.39216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053700 UPDECI: Nonbond update at step 1053720 UPDECI: Nonbond update at step 1053740 UPDECI: Nonbond update at step 1053760 UPDECI: Nonbond update at step 1053780 DYNA> 1053800 2107.60000 -3776.08519 2024.36260 -5800.44779 296.69597 DYNA PROP> 21.34568 -3756.18790 2083.29319 19.89730 2472.04733 DYNA INTERN> 673.51386 942.65893 0.00000 388.82854 302.24838 DYNA EXTERN> -1828.55183 -3706.65284 0.00000 -2572.49282 0.00000 DYNA PRESS> 0.00000 -1648.03155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1053800 2107.60000 -3776.08519 2024.36260 -5800.44779 296.69597 DYNA PROP> 21.34568 -3753.08049 2083.29319 23.00470 2472.04733 DYNA INTERN> 673.51386 942.65893 0.00000 388.82854 302.24838 DYNA EXTERN> -1828.55183 -3706.65284 0.00000 -2572.49282 0.00000 DYNA PRESS> 0.00000 -1648.03155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053800 UPDECI: Nonbond update at step 1053820 UPDECI: Nonbond update at step 1053840 UPDECI: Nonbond update at step 1053860 UPDECI: Nonbond update at step 1053880 DYNA> 1053900 2107.80000 -3775.70532 2005.77439 -5781.47971 293.97163 DYNA PROP> 21.44518 -3755.72097 2065.06031 19.98435 3104.80549 DYNA INTERN> 679.78908 946.81587 0.00000 395.26708 295.91675 DYNA EXTERN> -1835.99896 -3695.58735 0.00000 -2567.68218 0.00000 DYNA PRESS> 0.00000 -2069.87032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1053900 UPDECI: Nonbond update at step 1053920 UPDECI: Nonbond update at step 1053940 UPDECI: Nonbond update at step 1053960 UPDECI: Nonbond update at step 1053980 DYNA> 1054000 2108.00000 -3775.72578 2021.77568 -5797.50146 296.31682 DYNA PROP> 21.32668 -3755.57499 2080.50655 20.15079 2612.71586 DYNA INTERN> 672.95669 926.97968 0.00000 373.92629 298.40223 DYNA EXTERN> -1833.23100 -3673.54485 0.00000 -2562.99050 0.00000 DYNA PRESS> 0.00000 -1741.81057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2108.00000 -3776.72099 2038.26845 -5814.98944 298.73405 AVER PROP> 21.36162 -3757.12592 2097.04958 19.59507 2152.90586 AVER INTERN> 671.00955 933.85743 0.00000 374.71897 297.41083 AVER EXTERN> -1833.57787 -3685.71073 0.00000 -2572.69763 0.00000 AVER PRESS> 0.00000 -1435.27057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2108.00000 1.26017 24.49474 25.24122 3.59001 FLUC PROP> 0.21775 0.79251 23.80816 1.12162 800.17395 FLUC INTERN> 17.61824 21.69404 0.00000 15.31009 12.63906 FLUC EXTERN> 17.49566 19.58302 0.00000 9.37753 0.00000 FLUC PRESS> 0.00000 533.44930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.20978104E-03 2.20978104E-03 E AT STEP 0 : -3758.2319 -3758.2319 CORR. COEFFICIENT : 0.80491948 0.80491948 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1054000 2108.00000 -3775.72578 2021.77568 -5797.50146 296.31682 DYNA PROP> 21.32668 -3758.41120 2080.50655 17.31458 2612.71586 DYNA INTERN> 672.95669 926.97968 0.00000 373.92629 298.40223 DYNA EXTERN> -1833.23100 -3673.54485 0.00000 -2562.99050 0.00000 DYNA PRESS> 0.00000 -1741.81057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054000 UPDECI: Nonbond update at step 1054020 UPDECI: Nonbond update at step 1054040 UPDECI: Nonbond update at step 1054060 UPDECI: Nonbond update at step 1054080 DYNA> 1054100 2108.20000 -3775.20647 2029.19989 -5804.40636 297.40493 DYNA PROP> 21.56958 -3755.72449 2088.48567 19.48198 984.79306 DYNA INTERN> 645.32857 952.33636 0.00000 377.33256 307.17053 DYNA EXTERN> -1826.46350 -3701.00332 0.00000 -2559.10756 0.00000 DYNA PRESS> 0.00000 -656.52871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054100 UPDECI: Nonbond update at step 1054120 UPDECI: Nonbond update at step 1054140 UPDECI: Nonbond update at step 1054160 UPDECI: Nonbond update at step 1054180 DYNA> 1054200 2108.40000 -3775.25810 2049.29890 -5824.55699 300.35070 DYNA PROP> 21.29401 -3755.14070 2107.62586 20.11739 1774.28097 DYNA INTERN> 649.99688 920.61792 0.00000 393.27378 295.12452 DYNA EXTERN> -1834.73957 -3696.30918 0.00000 -2552.52134 0.00000 DYNA PRESS> 0.00000 -1182.85398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1054200 2108.40000 -3775.25810 2049.29890 -5824.55699 300.35070 DYNA PROP> 21.29401 -3755.42671 2107.62586 19.83138 1774.28097 DYNA INTERN> 649.99688 920.61792 0.00000 393.27378 295.12452 DYNA EXTERN> -1834.73957 -3696.30918 0.00000 -2552.52134 0.00000 DYNA PRESS> 0.00000 -1182.85398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054200 UPDECI: Nonbond update at step 1054220 UPDECI: Nonbond update at step 1054240 UPDECI: Nonbond update at step 1054260 UPDECI: Nonbond update at step 1054280 DYNA> 1054300 2108.60000 -3774.20624 2047.01888 -5821.22512 300.01653 DYNA PROP> 21.39446 -3755.06013 2105.63991 19.14610 2439.18997 DYNA INTERN> 689.97054 935.52750 0.00000 378.81685 278.17859 DYNA EXTERN> -1821.17459 -3726.04703 0.00000 -2556.49698 0.00000 DYNA PRESS> 0.00000 -1626.12665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054300 UPDECI: Nonbond update at step 1054320 UPDECI: Nonbond update at step 1054340 UPDECI: Nonbond update at step 1054360 UPDECI: Nonbond update at step 1054380 DYNA> 1054400 2108.80000 -3774.78035 2038.91539 -5813.69574 298.82886 DYNA PROP> 21.20239 -3754.75583 2096.62590 20.02452 2242.61777 DYNA INTERN> 645.12125 944.32573 0.00000 378.00861 295.14233 DYNA EXTERN> -1814.59941 -3706.10819 0.00000 -2555.58605 0.00000 DYNA PRESS> 0.00000 -1495.07851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1054400 2108.80000 -3774.78035 2038.91539 -5813.69574 298.82886 DYNA PROP> 21.20239 -3755.40824 2096.62590 19.37211 2242.61777 DYNA INTERN> 645.12125 944.32573 0.00000 378.00861 295.14233 DYNA EXTERN> -1814.59941 -3706.10819 0.00000 -2555.58605 0.00000 DYNA PRESS> 0.00000 -1495.07851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054400 UPDECI: Nonbond update at step 1054420 UPDECI: Nonbond update at step 1054440 UPDECI: Nonbond update at step 1054460 UPDECI: Nonbond update at step 1054480 DYNA> 1054500 2109.00000 -3775.25664 2067.72231 -5842.97895 303.05088 DYNA PROP> 21.13543 -3755.21341 2125.12780 20.04323 791.86399 DYNA INTERN> 654.94104 909.15056 0.00000 371.02232 303.90431 DYNA EXTERN> -1823.94766 -3685.62198 0.00000 -2572.42753 0.00000 DYNA PRESS> 0.00000 -527.90933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054500 UPDECI: Nonbond update at step 1054520 UPDECI: Nonbond update at step 1054540 UPDECI: Nonbond update at step 1054560 UPDECI: Nonbond update at step 1054580 DYNA> 1054600 2109.20000 -3773.68726 2020.04147 -5793.72873 296.06265 DYNA PROP> 21.38494 -3755.04807 2079.07824 18.63919 1617.10692 DYNA INTERN> 690.74252 900.74821 0.00000 373.00192 299.37665 DYNA EXTERN> -1781.41856 -3700.44021 0.00000 -2575.73927 0.00000 DYNA PRESS> 0.00000 -1078.07128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1054600 2109.20000 -3773.68726 2020.04147 -5793.72873 296.06265 DYNA PROP> 21.38494 -3757.35322 2079.07824 16.33404 1617.10692 DYNA INTERN> 690.74252 900.74821 0.00000 373.00192 299.37665 DYNA EXTERN> -1781.41856 -3700.44021 0.00000 -2575.73927 0.00000 DYNA PRESS> 0.00000 -1078.07128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054600 UPDECI: Nonbond update at step 1054620 UPDECI: Nonbond update at step 1054640 UPDECI: Nonbond update at step 1054660 UPDECI: Nonbond update at step 1054680 DYNA> 1054700 2109.40000 -3775.06288 2002.25660 -5777.31948 293.45605 DYNA PROP> 21.16178 -3755.01194 2059.44329 20.05094 2548.99290 DYNA INTERN> 655.14885 942.90851 0.00000 390.82961 306.70931 DYNA EXTERN> -1812.17510 -3671.98048 0.00000 -2588.76017 0.00000 DYNA PRESS> 0.00000 -1699.32860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054700 UPDECI: Nonbond update at step 1054720 UPDECI: Nonbond update at step 1054740 UPDECI: Nonbond update at step 1054760 UPDECI: Nonbond update at step 1054780 DYNA> 1054800 2109.60000 -3773.02300 2053.41097 -5826.43397 300.95337 DYNA PROP> 21.51848 -3754.33158 2112.66623 18.69142 2244.59961 DYNA INTERN> 675.43029 919.80048 0.00000 372.68870 301.13807 DYNA EXTERN> -1803.52387 -3721.20677 0.00000 -2570.76088 0.00000 DYNA PRESS> 0.00000 -1496.39974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1054800 2109.60000 -3773.02300 2053.41097 -5826.43397 300.95337 DYNA PROP> 21.51848 -3753.32151 2112.66623 19.70149 2244.59961 DYNA INTERN> 675.43029 919.80048 0.00000 372.68870 301.13807 DYNA EXTERN> -1803.52387 -3721.20677 0.00000 -2570.76088 0.00000 DYNA PRESS> 0.00000 -1496.39974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054800 UPDECI: Nonbond update at step 1054820 UPDECI: Nonbond update at step 1054840 UPDECI: Nonbond update at step 1054860 UPDECI: Nonbond update at step 1054880 DYNA> 1054900 2109.80000 -3773.55748 2035.62563 -5809.18311 298.34671 DYNA PROP> 21.45122 -3753.72413 2093.96220 19.83336 2704.15263 DYNA INTERN> 683.09101 967.21723 0.00000 360.53100 307.66727 DYNA EXTERN> -1840.21868 -3708.19919 0.00000 -2579.27174 0.00000 DYNA PRESS> 0.00000 -1802.76842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1054900 UPDECI: Nonbond update at step 1054920 UPDECI: Nonbond update at step 1054940 UPDECI: Nonbond update at step 1054960 UPDECI: Nonbond update at step 1054980 DYNA> 1055000 2110.00000 -3773.21769 2037.63029 -5810.84798 298.64051 DYNA PROP> 21.58866 -3753.13290 2096.30321 20.08479 3168.47401 DYNA INTERN> 711.97663 946.96141 0.00000 375.40905 284.72731 DYNA EXTERN> -1871.08364 -3687.61395 0.00000 -2571.22479 0.00000 DYNA PRESS> 0.00000 -2112.31601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2110.00000 -3774.31856 2036.04377 -5810.36233 298.40799 AVER PROP> 21.39799 -3754.77947 2094.65806 19.53909 2158.40334 AVER INTERN> 675.67872 936.14812 0.00000 368.07728 302.20979 AVER EXTERN> -1823.34720 -3701.67827 0.00000 -2567.45076 0.00000 AVER PRESS> 0.00000 -1438.93556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2110.00000 1.24473 25.24313 25.76895 3.69970 FLUC PROP> 0.21174 0.75426 24.76900 1.08004 708.27827 FLUC INTERN> 17.56125 20.58632 0.00000 10.27092 12.03569 FLUC EXTERN> 21.63218 18.81275 0.00000 10.42099 0.00000 FLUC PRESS> 0.00000 472.18551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.17557125E-03 2.17557125E-03 E AT STEP 0 : -3755.8683 -3755.8683 CORR. COEFFICIENT : 0.83264544 0.83264544 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1055000 2110.00000 -3773.21769 2037.63029 -5810.84798 298.64051 DYNA PROP> 21.58866 -3750.48766 2096.30321 22.73003 3168.47401 DYNA INTERN> 711.97663 946.96141 0.00000 375.40905 284.72731 DYNA EXTERN> -1871.08364 -3687.61395 0.00000 -2571.22479 0.00000 DYNA PRESS> 0.00000 -2112.31601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055000 UPDECI: Nonbond update at step 1055020 UPDECI: Nonbond update at step 1055040 UPDECI: Nonbond update at step 1055060 UPDECI: Nonbond update at step 1055080 DYNA> 1055100 2110.20000 -3770.25943 1988.43318 -5758.69261 291.43006 DYNA PROP> 21.68894 -3751.92270 2048.82706 18.33673 2600.41491 DYNA INTERN> 704.24501 924.86977 0.00000 391.49774 295.01103 DYNA EXTERN> -1833.03570 -3700.71800 0.00000 -2540.56247 0.00000 DYNA PRESS> 0.00000 -1733.60994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055100 UPDECI: Nonbond update at step 1055120 UPDECI: Nonbond update at step 1055140 UPDECI: Nonbond update at step 1055160 UPDECI: Nonbond update at step 1055180 DYNA> 1055200 2110.40000 -3772.70650 2090.40618 -5863.11268 306.37549 DYNA PROP> 21.21180 -3751.73244 2148.05729 20.97406 2498.02235 DYNA INTERN> 653.43122 926.92068 0.00000 359.44996 305.73100 DYNA EXTERN> -1833.38399 -3740.90405 0.00000 -2534.35749 0.00000 DYNA PRESS> 0.00000 -1665.34823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1055200 2110.40000 -3772.70650 2090.40618 -5863.11268 306.37549 DYNA PROP> 21.21180 -3758.81531 2148.05729 13.89118 2498.02235 DYNA INTERN> 653.43122 926.92068 0.00000 359.44996 305.73100 DYNA EXTERN> -1833.38399 -3740.90405 0.00000 -2534.35749 0.00000 DYNA PRESS> 0.00000 -1665.34823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055200 UPDECI: Nonbond update at step 1055220 UPDECI: Nonbond update at step 1055240 UPDECI: Nonbond update at step 1055260 UPDECI: Nonbond update at step 1055280 DYNA> 1055300 2110.60000 -3768.66931 2029.76428 -5798.43359 297.48765 DYNA PROP> 21.72515 -3751.94376 2090.62214 16.72556 2285.14221 DYNA INTERN> 690.25098 932.67287 0.00000 377.24314 328.99405 DYNA EXTERN> -1858.85080 -3730.99579 0.00000 -2537.74805 0.00000 DYNA PRESS> 0.00000 -1523.42814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055300 UPDECI: Nonbond update at step 1055320 UPDECI: Nonbond update at step 1055340 UPDECI: Nonbond update at step 1055360 UPDECI: Nonbond update at step 1055380 DYNA> 1055400 2110.80000 -3772.44777 2048.99868 -5821.44645 300.30670 DYNA PROP> 21.01530 -3751.42756 2106.52919 21.02021 1618.80567 DYNA INTERN> 656.48047 933.31873 0.00000 371.78838 299.61447 DYNA EXTERN> -1848.22118 -3697.61255 0.00000 -2536.81476 0.00000 DYNA PRESS> 0.00000 -1079.20378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1055400 2110.80000 -3772.44777 2048.99868 -5821.44645 300.30670 DYNA PROP> 21.01530 -3748.30680 2106.52919 24.14097 1618.80567 DYNA INTERN> 656.48047 933.31873 0.00000 371.78838 299.61447 DYNA EXTERN> -1848.22118 -3697.61255 0.00000 -2536.81476 0.00000 DYNA PRESS> 0.00000 -1079.20378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055400 UPDECI: Nonbond update at step 1055420 UPDECI: Nonbond update at step 1055440 UPDECI: Nonbond update at step 1055460 UPDECI: Nonbond update at step 1055480 DYNA> 1055500 2111.00000 -3771.62875 2025.88172 -5797.51046 296.91861 DYNA PROP> 21.59453 -3752.86872 2086.25902 18.76002 2467.61090 DYNA INTERN> 681.68529 944.64924 0.00000 375.73429 291.82095 DYNA EXTERN> -1845.69743 -3706.15888 0.00000 -2539.54391 0.00000 DYNA PRESS> 0.00000 -1645.07393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055500 UPDECI: Nonbond update at step 1055520 UPDECI: Nonbond update at step 1055540 UPDECI: Nonbond update at step 1055560 UPDECI: Nonbond update at step 1055580 DYNA> 1055600 2111.20000 -3772.14564 1999.74316 -5771.88879 293.08768 DYNA PROP> 21.54601 -3753.08323 2059.05162 19.06240 1765.93134 DYNA INTERN> 699.56362 975.71377 0.00000 365.65119 296.44425 DYNA EXTERN> -1884.42341 -3676.96602 0.00000 -2547.87220 0.00000 DYNA PRESS> 0.00000 -1177.28756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1055600 2111.20000 -3772.14564 1999.74316 -5771.88879 293.08768 DYNA PROP> 21.54601 -3756.86163 2059.05162 15.28401 1765.93134 DYNA INTERN> 699.56362 975.71377 0.00000 365.65119 296.44425 DYNA EXTERN> -1884.42341 -3676.96602 0.00000 -2547.87220 0.00000 DYNA PRESS> 0.00000 -1177.28756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055600 UPDECI: Nonbond update at step 1055620 UPDECI: Nonbond update at step 1055640 UPDECI: Nonbond update at step 1055660 UPDECI: Nonbond update at step 1055680 DYNA> 1055700 2111.40000 -3773.43892 2045.62294 -5819.06187 299.81194 DYNA PROP> 21.26911 -3753.32076 2103.90387 20.11816 3363.93673 DYNA INTERN> 658.55971 954.22538 0.00000 356.08245 300.20130 DYNA EXTERN> -1846.35314 -3673.96818 0.00000 -2567.80940 0.00000 DYNA PRESS> 0.00000 -2242.62448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055700 UPDECI: Nonbond update at step 1055720 UPDECI: Nonbond update at step 1055740 UPDECI: Nonbond update at step 1055760 UPDECI: Nonbond update at step 1055780 DYNA> 1055800 2111.60000 -3771.18545 2028.31798 -5799.50343 297.27568 DYNA PROP> 21.54055 -3752.24792 2088.04850 18.93753 3543.79620 DYNA INTERN> 696.75403 938.54746 0.00000 381.11531 304.33692 DYNA EXTERN> -1849.10386 -3713.40536 0.00000 -2557.74793 0.00000 DYNA PRESS> 0.00000 -2362.53080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1055800 2111.60000 -3771.18545 2028.31798 -5799.50343 297.27568 DYNA PROP> 21.54055 -3751.59628 2088.04850 19.58917 3543.79620 DYNA INTERN> 696.75403 938.54746 0.00000 381.11531 304.33692 DYNA EXTERN> -1849.10386 -3713.40536 0.00000 -2557.74793 0.00000 DYNA PRESS> 0.00000 -2362.53080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055800 UPDECI: Nonbond update at step 1055820 UPDECI: Nonbond update at step 1055840 UPDECI: Nonbond update at step 1055860 UPDECI: Nonbond update at step 1055880 DYNA> 1055900 2111.80000 -3771.42696 2021.13333 -5792.56029 296.22268 DYNA PROP> 21.47070 -3752.69350 2080.75259 18.73346 1828.68935 DYNA INTERN> 676.56104 929.23643 0.00000 389.56158 299.85725 DYNA EXTERN> -1820.07047 -3716.86171 0.00000 -2550.84441 0.00000 DYNA PRESS> 0.00000 -1219.12623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1055900 UPDECI: Nonbond update at step 1055920 UPDECI: Nonbond update at step 1055940 UPDECI: Nonbond update at step 1055960 UPDECI: Nonbond update at step 1055980 DYNA> 1056000 2112.00000 -3772.48301 2031.59267 -5804.07568 297.75562 DYNA PROP> 21.35352 -3752.25252 2090.05528 20.23049 3858.11411 DYNA INTERN> 680.14561 948.91792 0.00000 364.36596 303.34587 DYNA EXTERN> -1827.67103 -3709.00184 0.00000 -2564.17817 0.00000 DYNA PRESS> 0.00000 -2572.07607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2112.00000 -3771.87605 2035.61390 -5807.48995 298.34499 AVER PROP> 21.43864 -3752.24416 2094.50776 19.63189 2008.76009 AVER INTERN> 678.04930 934.45573 0.00000 374.08857 301.10635 AVER EXTERN> -1843.85026 -3704.27111 0.00000 -2547.06852 0.00000 AVER PRESS> 0.00000 -1339.17339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2112.00000 1.20532 25.34203 25.86957 3.71420 FLUC PROP> 0.20697 0.62376 24.76667 1.12529 771.10337 FLUC INTERN> 16.93038 22.55850 0.00000 12.22741 12.19988 FLUC EXTERN> 18.47911 21.92449 0.00000 10.01464 0.00000 FLUC PRESS> 0.00000 514.06892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.40706767E-03 -1.40706767E-03 E AT STEP 0 : -3751.5399 -3751.5399 CORR. COEFFICIENT : -0.65118380 -0.65118380 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1056000 2112.00000 -3772.48301 2031.59267 -5804.07568 297.75562 DYNA PROP> 21.35352 -3747.48983 2090.05528 24.99319 3858.11411 DYNA INTERN> 680.14561 948.91792 0.00000 364.36596 303.34587 DYNA EXTERN> -1827.67103 -3709.00184 0.00000 -2564.17817 0.00000 DYNA PRESS> 0.00000 -2572.07607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056000 UPDECI: Nonbond update at step 1056020 UPDECI: Nonbond update at step 1056040 UPDECI: Nonbond update at step 1056060 UPDECI: Nonbond update at step 1056080 DYNA> 1056100 2112.20000 -3773.12586 2050.71936 -5823.84522 300.55888 DYNA PROP> 21.14050 -3752.40917 2108.20858 20.71669 1843.30205 DYNA INTERN> 663.84219 907.70247 0.00000 381.89950 300.38066 DYNA EXTERN> -1822.68237 -3693.38274 0.00000 -2561.60494 0.00000 DYNA PRESS> 0.00000 -1228.86803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056100 UPDECI: Nonbond update at step 1056120 UPDECI: Nonbond update at step 1056140 UPDECI: Nonbond update at step 1056160 UPDECI: Nonbond update at step 1056180 DYNA> 1056200 2112.40000 -3773.10195 2059.93668 -5833.03863 301.90980 DYNA PROP> 20.96644 -3752.57456 2116.97050 20.52739 887.64249 DYNA INTERN> 645.56710 962.22627 0.00000 365.16512 295.48182 DYNA EXTERN> -1850.91008 -3681.52814 0.00000 -2569.04072 0.00000 DYNA PRESS> 0.00000 -591.76166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1056200 2112.40000 -3773.10195 2059.93668 -5833.03863 301.90980 DYNA PROP> 20.96644 -3752.50914 2116.97050 20.59281 887.64249 DYNA INTERN> 645.56710 962.22627 0.00000 365.16512 295.48182 DYNA EXTERN> -1850.91008 -3681.52814 0.00000 -2569.04072 0.00000 DYNA PRESS> 0.00000 -591.76166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056200 UPDECI: Nonbond update at step 1056220 UPDECI: Nonbond update at step 1056240 UPDECI: Nonbond update at step 1056260 UPDECI: Nonbond update at step 1056280 DYNA> 1056300 2112.60000 -3771.00276 1984.43734 -5755.44010 290.84441 DYNA PROP> 21.36201 -3752.09218 2042.47673 18.91058 2966.36507 DYNA INTERN> 705.23828 919.62157 0.00000 357.55609 299.80478 DYNA EXTERN> -1812.52968 -3671.54499 0.00000 -2553.58615 0.00000 DYNA PRESS> 0.00000 -1977.57671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056300 UPDECI: Nonbond update at step 1056320 UPDECI: Nonbond update at step 1056340 UPDECI: Nonbond update at step 1056360 UPDECI: Nonbond update at step 1056380 DYNA> 1056400 2112.80000 -3769.55270 1976.48549 -5746.03819 289.67897 DYNA PROP> 21.33219 -3751.37285 2035.75279 18.17985 1359.50578 DYNA INTERN> 667.88084 976.28700 0.00000 365.38090 316.03173 DYNA EXTERN> -1843.74129 -3678.12790 0.00000 -2549.74947 0.00000 DYNA PRESS> 0.00000 -906.33719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1056400 2112.80000 -3769.55270 1976.48549 -5746.03819 289.67897 DYNA PROP> 21.33219 -3746.90716 2035.75279 22.64554 1359.50578 DYNA INTERN> 667.88084 976.28700 0.00000 365.38090 316.03173 DYNA EXTERN> -1843.74129 -3678.12790 0.00000 -2549.74947 0.00000 DYNA PRESS> 0.00000 -906.33719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056400 UPDECI: Nonbond update at step 1056420 UPDECI: Nonbond update at step 1056440 UPDECI: Nonbond update at step 1056460 UPDECI: Nonbond update at step 1056480 DYNA> 1056500 2113.00000 -3772.14611 2082.76841 -5854.91452 305.25608 DYNA PROP> 20.96211 -3750.79686 2139.35981 21.34925 1263.57481 DYNA INTERN> 627.90604 903.98349 0.00000 375.91561 305.21237 DYNA EXTERN> -1815.13566 -3714.25713 0.00000 -2538.53923 0.00000 DYNA PRESS> 0.00000 -842.38320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056500 UPDECI: Nonbond update at step 1056520 UPDECI: Nonbond update at step 1056540 UPDECI: Nonbond update at step 1056560 UPDECI: Nonbond update at step 1056580 DYNA> 1056600 2113.20000 -3770.08322 2068.92614 -5839.00936 303.22732 DYNA PROP> 21.26961 -3749.51776 2126.98857 20.56546 2626.43733 DYNA INTERN> 649.63492 946.69182 0.00000 340.84849 307.72168 DYNA EXTERN> -1841.57114 -3698.82995 0.00000 -2543.50519 0.00000 DYNA PRESS> 0.00000 -1750.95822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1056600 2113.20000 -3770.08322 2068.92614 -5839.00936 303.22732 DYNA PROP> 21.26961 -3753.37299 2126.98857 16.71023 2626.43733 DYNA INTERN> 649.63492 946.69182 0.00000 340.84849 307.72168 DYNA EXTERN> -1841.57114 -3698.82995 0.00000 -2543.50519 0.00000 DYNA PRESS> 0.00000 -1750.95822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056600 UPDECI: Nonbond update at step 1056620 UPDECI: Nonbond update at step 1056640 UPDECI: Nonbond update at step 1056660 UPDECI: Nonbond update at step 1056680 DYNA> 1056700 2113.40000 -3771.80512 2061.29715 -5833.10228 302.10919 DYNA PROP> 21.20726 -3750.31691 2118.80247 21.48821 2132.75231 DYNA INTERN> 661.47501 954.18980 0.00000 377.17327 292.07388 DYNA EXTERN> -1868.45145 -3695.03418 0.00000 -2554.52860 0.00000 DYNA PRESS> 0.00000 -1421.83488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056700 UPDECI: Nonbond update at step 1056720 UPDECI: Nonbond update at step 1056740 UPDECI: Nonbond update at step 1056760 UPDECI: Nonbond update at step 1056780 DYNA> 1056800 2113.60000 -3769.78733 2024.24746 -5794.03479 296.67909 DYNA PROP> 21.55407 -3751.31476 2084.66045 18.47257 982.61532 DYNA INTERN> 670.75788 964.70317 0.00000 380.35177 294.79409 DYNA EXTERN> -1842.96789 -3711.70475 0.00000 -2549.96906 0.00000 DYNA PRESS> 0.00000 -655.07688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1056800 2113.60000 -3769.78733 2024.24746 -5794.03479 296.67909 DYNA PROP> 21.55407 -3751.24647 2084.66045 18.54086 982.61532 DYNA INTERN> 670.75788 964.70317 0.00000 380.35177 294.79409 DYNA EXTERN> -1842.96789 -3711.70475 0.00000 -2549.96906 0.00000 DYNA PRESS> 0.00000 -655.07688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056800 UPDECI: Nonbond update at step 1056820 UPDECI: Nonbond update at step 1056840 UPDECI: Nonbond update at step 1056860 UPDECI: Nonbond update at step 1056880 DYNA> 1056900 2113.80000 -3770.94426 2029.27164 -5800.21589 297.41545 DYNA PROP> 21.43942 -3750.98144 2088.65276 19.96281 2779.01660 DYNA INTERN> 666.91269 965.45136 0.00000 371.82312 279.21171 DYNA EXTERN> -1830.55062 -3700.43975 0.00000 -2552.62440 0.00000 DYNA PRESS> 0.00000 -1852.67773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1056900 UPDECI: Nonbond update at step 1056920 UPDECI: Nonbond update at step 1056940 UPDECI: Nonbond update at step 1056960 UPDECI: Nonbond update at step 1056980 DYNA> 1057000 2114.00000 -3771.09519 2025.04326 -5796.13845 296.79573 DYNA PROP> 21.47951 -3751.68802 2084.36697 19.40718 3997.07090 DYNA INTERN> 686.57034 975.72387 0.00000 365.11936 294.04298 DYNA EXTERN> -1835.62254 -3716.81460 0.00000 -2565.15787 0.00000 DYNA PRESS> 0.00000 -2664.71394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2114.00000 -3770.87527 2038.58599 -5809.46126 298.78058 AVER PROP> 21.32191 -3751.33224 2097.22315 19.54303 2098.87238 AVER INTERN> 667.88751 947.31771 0.00000 368.35029 297.55808 AVER EXTERN> -1838.23208 -3698.38506 0.00000 -2553.95771 0.00000 AVER PRESS> 0.00000 -1399.24825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2114.00000 1.28069 25.36976 25.94808 3.71826 FLUC PROP> 0.22506 0.88747 24.79693 1.12294 864.23009 FLUC INTERN> 18.18610 20.90451 0.00000 15.32120 11.61243 FLUC EXTERN> 21.83402 22.53002 0.00000 8.38254 0.00000 FLUC PRESS> 0.00000 576.15339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.13783890E-03 2.13783890E-03 E AT STEP 0 : -3752.4022 -3752.4022 CORR. COEFFICIENT : 0.69538933 0.69538933 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1057000 2114.00000 -3771.09519 2025.04326 -5796.13845 296.79573 DYNA PROP> 21.47951 -3751.62771 2084.36697 19.46749 3997.07090 DYNA INTERN> 686.57034 975.72387 0.00000 365.11936 294.04298 DYNA EXTERN> -1835.62254 -3716.81460 0.00000 -2565.15787 0.00000 DYNA PRESS> 0.00000 -2664.71394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057000 UPDECI: Nonbond update at step 1057020 UPDECI: Nonbond update at step 1057040 UPDECI: Nonbond update at step 1057060 UPDECI: Nonbond update at step 1057080 DYNA> 1057100 2114.20000 -3772.22660 2076.94433 -5849.17092 304.40248 DYNA PROP> 21.30896 -3751.27072 2134.80917 20.95588 3374.87247 DYNA INTERN> 654.94649 931.26318 0.00000 386.74622 299.03437 DYNA EXTERN> -1816.44365 -3728.68248 0.00000 -2576.03506 0.00000 DYNA PRESS> 0.00000 -2249.91498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057100 UPDECI: Nonbond update at step 1057120 UPDECI: Nonbond update at step 1057140 UPDECI: Nonbond update at step 1057160 UPDECI: Nonbond update at step 1057180 DYNA> 1057200 2114.40000 -3770.58173 2085.94302 -5856.52475 305.72136 DYNA PROP> 21.23471 -3750.48033 2144.63835 20.10140 2029.87841 DYNA INTERN> 665.44345 913.21111 0.00000 361.23972 297.62551 DYNA EXTERN> -1820.97302 -3706.02923 0.00000 -2567.04228 0.00000 DYNA PRESS> 0.00000 -1353.25227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1057200 2114.40000 -3770.58173 2085.94302 -5856.52475 305.72136 DYNA PROP> 21.23471 -3748.82888 2144.63835 21.75285 2029.87841 DYNA INTERN> 665.44345 913.21111 0.00000 361.23972 297.62551 DYNA EXTERN> -1820.97302 -3706.02923 0.00000 -2567.04228 0.00000 DYNA PRESS> 0.00000 -1353.25227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057200 UPDECI: Nonbond update at step 1057220 UPDECI: Nonbond update at step 1057240 UPDECI: Nonbond update at step 1057260 UPDECI: Nonbond update at step 1057280 DYNA> 1057300 2114.60000 -3769.82078 2039.24536 -5809.06614 298.87722 DYNA PROP> 21.40392 -3750.27365 2098.17678 19.54713 2238.02730 DYNA INTERN> 682.16907 966.38160 0.00000 372.33242 312.34011 DYNA EXTERN> -1847.69655 -3743.49304 0.00000 -2551.09975 0.00000 DYNA PRESS> 0.00000 -1492.01820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057300 UPDECI: Nonbond update at step 1057320 UPDECI: Nonbond update at step 1057340 UPDECI: Nonbond update at step 1057360 UPDECI: Nonbond update at step 1057380 DYNA> 1057400 2114.80000 -3772.20477 2077.80800 -5850.01277 304.52907 DYNA PROP> 20.85562 -3749.45546 2134.05541 22.74931 1164.24520 DYNA INTERN> 640.57318 929.24492 0.00000 374.49054 319.73499 DYNA EXTERN> -1817.70012 -3753.45070 0.00000 -2542.90558 0.00000 DYNA PRESS> 0.00000 -776.16347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1057400 2114.80000 -3772.20477 2077.80800 -5850.01277 304.52907 DYNA PROP> 20.85562 -3754.95952 2134.05541 17.24524 1164.24520 DYNA INTERN> 640.57318 929.24492 0.00000 374.49054 319.73499 DYNA EXTERN> -1817.70012 -3753.45070 0.00000 -2542.90558 0.00000 DYNA PRESS> 0.00000 -776.16347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057400 UPDECI: Nonbond update at step 1057420 UPDECI: Nonbond update at step 1057440 UPDECI: Nonbond update at step 1057460 UPDECI: Nonbond update at step 1057480 DYNA> 1057500 2115.00000 -3769.23866 2052.85986 -5822.09852 300.87260 DYNA PROP> 21.24022 -3748.82146 2111.18169 20.41719 512.17907 DYNA INTERN> 645.68332 938.50660 0.00000 371.08027 318.25314 DYNA EXTERN> -1840.40626 -3719.38406 0.00000 -2535.83154 0.00000 DYNA PRESS> 0.00000 -341.45271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057500 UPDECI: Nonbond update at step 1057520 UPDECI: Nonbond update at step 1057540 UPDECI: Nonbond update at step 1057560 UPDECI: Nonbond update at step 1057580 DYNA> 1057600 2115.20000 -3768.87039 2032.44789 -5801.31828 297.88097 DYNA PROP> 21.25183 -3748.57167 2090.59762 20.29872 2184.07428 DYNA INTERN> 666.05629 934.34961 0.00000 377.67228 293.89369 DYNA EXTERN> -1857.80487 -3663.42882 0.00000 -2552.05647 0.00000 DYNA PRESS> 0.00000 -1456.04952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1057600 2115.20000 -3768.87039 2032.44789 -5801.31828 297.88097 DYNA PROP> 21.25183 -3750.88487 2090.59762 17.98552 2184.07428 DYNA INTERN> 666.05629 934.34961 0.00000 377.67228 293.89369 DYNA EXTERN> -1857.80487 -3663.42882 0.00000 -2552.05647 0.00000 DYNA PRESS> 0.00000 -1456.04952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057600 UPDECI: Nonbond update at step 1057620 UPDECI: Nonbond update at step 1057640 UPDECI: Nonbond update at step 1057660 UPDECI: Nonbond update at step 1057680 DYNA> 1057700 2115.40000 -3770.04389 2067.84624 -5837.89013 303.06904 DYNA PROP> 21.09865 -3747.90945 2124.81145 22.13444 2963.93351 DYNA INTERN> 681.40886 877.90805 0.00000 373.18843 293.74817 DYNA EXTERN> -1824.21314 -3706.92129 0.00000 -2533.00922 0.00000 DYNA PRESS> 0.00000 -1975.95567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057700 UPDECI: Nonbond update at step 1057720 UPDECI: Nonbond update at step 1057740 UPDECI: Nonbond update at step 1057760 UPDECI: Nonbond update at step 1057780 DYNA> 1057800 2115.60000 -3768.31396 2039.61230 -5807.92626 298.93100 DYNA PROP> 21.21669 -3747.83927 2097.83262 20.47470 2996.94034 DYNA INTERN> 695.62789 928.39481 0.00000 366.58394 310.62160 DYNA EXTERN> -1872.18591 -3697.54596 0.00000 -2539.42264 0.00000 DYNA PRESS> 0.00000 -1997.96023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1057800 2115.60000 -3768.31396 2039.61230 -5807.92626 298.93100 DYNA PROP> 21.21669 -3753.20275 2097.83262 15.11121 2996.94034 DYNA INTERN> 695.62789 928.39481 0.00000 366.58394 310.62160 DYNA EXTERN> -1872.18591 -3697.54596 0.00000 -2539.42264 0.00000 DYNA PRESS> 0.00000 -1997.96023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057800 UPDECI: Nonbond update at step 1057820 UPDECI: Nonbond update at step 1057840 UPDECI: Nonbond update at step 1057860 UPDECI: Nonbond update at step 1057880 DYNA> 1057900 2115.80000 -3767.23814 2039.00338 -5806.24152 298.84176 DYNA PROP> 21.67210 -3747.97234 2099.23829 19.26580 2122.26048 DYNA INTERN> 686.90625 944.80250 0.00000 373.76191 278.22257 DYNA EXTERN> -1859.49096 -3687.02755 0.00000 -2543.41624 0.00000 DYNA PRESS> 0.00000 -1414.84032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1057900 UPDECI: Nonbond update at step 1057920 UPDECI: Nonbond update at step 1057940 UPDECI: Nonbond update at step 1057960 UPDECI: Nonbond update at step 1057980 DYNA> 1058000 2116.00000 -3767.99761 2014.92227 -5782.91988 295.31237 DYNA PROP> 21.46318 -3748.38766 2075.08644 19.60995 1079.58074 DYNA INTERN> 657.19983 966.10567 0.00000 365.64091 316.91803 DYNA EXTERN> -1836.12404 -3719.62301 0.00000 -2533.03728 0.00000 DYNA PRESS> 0.00000 -719.72050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2116.00000 -3769.01493 2046.41547 -5815.43040 299.92809 AVER PROP> 21.41489 -3749.29571 2105.57402 19.71922 2115.11216 AVER INTERN> 674.26797 945.38770 0.00000 369.90816 302.00079 AVER EXTERN> -1843.59709 -3714.25394 0.00000 -2549.14399 0.00000 AVER PRESS> 0.00000 -1410.07477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2116.00000 1.69382 24.04495 24.80625 3.52409 FLUC PROP> 0.23742 1.32456 23.35139 1.21329 796.50823 FLUC INTERN> 17.72104 21.25019 0.00000 14.50921 12.83955 FLUC EXTERN> 22.44230 20.43102 0.00000 14.41178 0.00000 FLUC PRESS> 0.00000 531.00548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.37876157E-03 4.37876157E-03 E AT STEP 0 : -3751.4873 -3751.4873 CORR. COEFFICIENT : 0.95430554 0.95430554 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1058000 2116.00000 -3767.99761 2014.92227 -5782.91988 295.31237 DYNA PROP> 21.46318 -3745.19339 2075.08644 22.80422 1079.58074 DYNA INTERN> 657.19983 966.10567 0.00000 365.64091 316.91803 DYNA EXTERN> -1836.12404 -3719.62301 0.00000 -2533.03728 0.00000 DYNA PRESS> 0.00000 -719.72050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058000 UPDECI: Nonbond update at step 1058020 UPDECI: Nonbond update at step 1058040 UPDECI: Nonbond update at step 1058060 UPDECI: Nonbond update at step 1058080 DYNA> 1058100 2116.20000 -3768.66603 2055.63597 -5824.30200 301.27947 DYNA PROP> 21.68255 -3749.54987 2116.04564 19.11616 3058.09907 DYNA INTERN> 660.46159 946.43065 0.00000 360.09233 280.74871 DYNA EXTERN> -1813.06405 -3713.10235 0.00000 -2545.86888 0.00000 DYNA PRESS> 0.00000 -2038.73271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058100 UPDECI: Nonbond update at step 1058120 UPDECI: Nonbond update at step 1058140 UPDECI: Nonbond update at step 1058160 UPDECI: Nonbond update at step 1058180 DYNA> 1058200 2116.40000 -3770.63578 2036.74981 -5807.38559 298.51147 DYNA PROP> 21.34256 -3750.62955 2095.74250 20.00623 1669.59390 DYNA INTERN> 669.48072 977.49682 0.00000 358.57206 298.44505 DYNA EXTERN> -1847.14327 -3699.00795 0.00000 -2565.22902 0.00000 DYNA PRESS> 0.00000 -1113.06260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1058200 2116.40000 -3770.63578 2036.74981 -5807.38559 298.51147 DYNA PROP> 21.34256 -3747.16272 2095.74250 23.47307 1669.59390 DYNA INTERN> 669.48072 977.49682 0.00000 358.57206 298.44505 DYNA EXTERN> -1847.14327 -3699.00795 0.00000 -2565.22902 0.00000 DYNA PRESS> 0.00000 -1113.06260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058200 UPDECI: Nonbond update at step 1058220 UPDECI: Nonbond update at step 1058240 UPDECI: Nonbond update at step 1058260 UPDECI: Nonbond update at step 1058280 DYNA> 1058300 2116.60000 -3770.00395 2045.14638 -5815.15033 299.74209 DYNA PROP> 21.57209 -3749.89726 2104.70168 20.10669 2478.17800 DYNA INTERN> 689.11728 937.88885 0.00000 366.52067 295.45373 DYNA EXTERN> -1819.45073 -3722.49824 0.00000 -2562.18188 0.00000 DYNA PRESS> 0.00000 -1652.11867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058300 UPDECI: Nonbond update at step 1058320 UPDECI: Nonbond update at step 1058340 UPDECI: Nonbond update at step 1058360 UPDECI: Nonbond update at step 1058380 DYNA> 1058400 2116.80000 -3768.83737 2021.56380 -5790.40117 296.28577 DYNA PROP> 21.57886 -3748.88686 2081.34786 19.95051 1110.55379 DYNA INTERN> 698.46834 942.06967 0.00000 369.56116 296.87655 DYNA EXTERN> -1810.71189 -3736.12679 0.00000 -2550.53820 0.00000 DYNA PRESS> 0.00000 -740.36919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1058400 2116.80000 -3768.83737 2021.56380 -5790.40117 296.28577 DYNA PROP> 21.57886 -3747.04729 2081.34786 21.79008 1110.55379 DYNA INTERN> 698.46834 942.06967 0.00000 369.56116 296.87655 DYNA EXTERN> -1810.71189 -3736.12679 0.00000 -2550.53820 0.00000 DYNA PRESS> 0.00000 -740.36919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058400 UPDECI: Nonbond update at step 1058420 UPDECI: Nonbond update at step 1058440 UPDECI: Nonbond update at step 1058460 UPDECI: Nonbond update at step 1058480 DYNA> 1058500 2117.00000 -3766.33772 2023.60550 -5789.94322 296.58500 DYNA PROP> 21.90978 -3748.61947 2085.09132 17.71825 1536.80032 DYNA INTERN> 706.22585 931.35523 0.00000 368.31591 312.56027 DYNA EXTERN> -1832.20274 -3729.20157 0.00000 -2546.99618 0.00000 DYNA PRESS> 0.00000 -1024.53355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058500 UPDECI: Nonbond update at step 1058520 UPDECI: Nonbond update at step 1058540 UPDECI: Nonbond update at step 1058560 UPDECI: Nonbond update at step 1058580 DYNA> 1058600 2117.20000 -3769.29667 2059.36791 -5828.66459 301.82644 DYNA PROP> 21.23930 -3748.11781 2116.79766 21.17886 1722.36184 DYNA INTERN> 663.38642 958.00202 0.00000 351.63648 291.43422 DYNA EXTERN> -1829.54766 -3719.08323 0.00000 -2544.49285 0.00000 DYNA PRESS> 0.00000 -1148.24123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1058600 2117.20000 -3769.29667 2059.36791 -5828.66459 301.82644 DYNA PROP> 21.23930 -3753.41951 2116.79766 15.87717 1722.36184 DYNA INTERN> 663.38642 958.00202 0.00000 351.63648 291.43422 DYNA EXTERN> -1829.54766 -3719.08323 0.00000 -2544.49285 0.00000 DYNA PRESS> 0.00000 -1148.24123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058600 UPDECI: Nonbond update at step 1058620 UPDECI: Nonbond update at step 1058640 UPDECI: Nonbond update at step 1058660 UPDECI: Nonbond update at step 1058680 DYNA> 1058700 2117.40000 -3765.64933 2020.61606 -5786.26540 296.14686 DYNA PROP> 21.52490 -3747.33275 2080.30243 18.31658 1142.02437 DYNA INTERN> 656.23901 985.97769 0.00000 358.22827 306.80497 DYNA EXTERN> -1830.80812 -3728.05519 0.00000 -2534.65203 0.00000 DYNA PRESS> 0.00000 -761.34958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058700 UPDECI: Nonbond update at step 1058720 UPDECI: Nonbond update at step 1058740 UPDECI: Nonbond update at step 1058760 UPDECI: Nonbond update at step 1058780 DYNA> 1058800 2117.60000 -3766.25625 2050.06856 -5816.32480 300.46350 DYNA PROP> 21.55304 -3747.65064 2109.86447 18.60561 1760.31722 DYNA INTERN> 678.89209 937.86894 0.00000 366.95199 295.05132 DYNA EXTERN> -1831.58964 -3734.01121 0.00000 -2529.48830 0.00000 DYNA PRESS> 0.00000 -1173.54481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1058800 2117.60000 -3766.25625 2050.06856 -5816.32480 300.46350 DYNA PROP> 21.55304 -3745.55370 2109.86447 20.70255 1760.31722 DYNA INTERN> 678.89209 937.86894 0.00000 366.95199 295.05132 DYNA EXTERN> -1831.58964 -3734.01121 0.00000 -2529.48830 0.00000 DYNA PRESS> 0.00000 -1173.54481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058800 UPDECI: Nonbond update at step 1058820 UPDECI: Nonbond update at step 1058840 UPDECI: Nonbond update at step 1058860 UPDECI: Nonbond update at step 1058880 DYNA> 1058900 2117.80000 -3769.02863 2074.49685 -5843.52548 304.04378 DYNA PROP> 21.23096 -3748.16349 2132.25483 20.86515 1655.55139 DYNA INTERN> 655.78866 907.06904 0.00000 369.71404 312.21480 DYNA EXTERN> -1808.72670 -3728.51305 0.00000 -2551.07227 0.00000 DYNA PRESS> 0.00000 -1103.70093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1058900 UPDECI: Nonbond update at step 1058920 UPDECI: Nonbond update at step 1058940 UPDECI: Nonbond update at step 1058960 UPDECI: Nonbond update at step 1058980 DYNA> 1059000 2118.00000 -3767.80213 1981.81644 -5749.61857 290.46029 DYNA PROP> 21.37825 -3749.29452 2040.87880 18.50761 2812.58642 DYNA INTERN> 696.20332 962.47172 0.00000 390.42994 284.96454 DYNA EXTERN> -1850.18360 -3656.69235 0.00000 -2576.81214 0.00000 DYNA PRESS> 0.00000 -1875.05761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2118.00000 -3768.48985 2044.95815 -5813.44801 299.71451 AVER PROP> 21.44966 -3748.74228 2104.20361 19.74757 2046.73445 AVER INTERN> 676.71533 943.34779 0.00000 363.47214 301.82316 AVER EXTERN> -1836.24303 -3713.12946 0.00000 -2549.43393 0.00000 AVER PRESS> 0.00000 -1364.48964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2118.00000 1.54459 24.53822 25.14973 3.59639 FLUC PROP> 0.23279 1.00975 23.87884 1.20368 769.75688 FLUC INTERN> 18.99582 21.92157 0.00000 11.99870 11.32455 FLUC EXTERN> 17.23350 18.32432 0.00000 11.74551 0.00000 FLUC PRESS> 0.00000 513.17125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.40958917E-03 2.40958917E-03 E AT STEP 0 : -3749.9483 -3749.9483 CORR. COEFFICIENT : 0.68886923 0.68886923 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1059000 2118.00000 -3767.80213 1981.81644 -5749.61857 290.46029 DYNA PROP> 21.37825 -3749.00393 2040.87880 18.79820 2812.58642 DYNA INTERN> 696.20332 962.47172 0.00000 390.42994 284.96454 DYNA EXTERN> -1850.18360 -3656.69235 0.00000 -2576.81214 0.00000 DYNA PRESS> 0.00000 -1875.05761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059000 UPDECI: Nonbond update at step 1059020 UPDECI: Nonbond update at step 1059040 UPDECI: Nonbond update at step 1059060 UPDECI: Nonbond update at step 1059080 DYNA> 1059100 2118.20000 -3767.06202 1998.52700 -5765.58902 292.90943 DYNA PROP> 21.71449 -3750.15207 2059.40408 16.90995 2079.04748 DYNA INTERN> 681.74753 978.95667 0.00000 346.88236 305.34630 DYNA EXTERN> -1811.60280 -3686.44401 0.00000 -2580.47506 0.00000 DYNA PRESS> 0.00000 -1386.03166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059100 UPDECI: Nonbond update at step 1059120 UPDECI: Nonbond update at step 1059140 UPDECI: Nonbond update at step 1059160 UPDECI: Nonbond update at step 1059180 DYNA> 1059200 2118.40000 -3768.71872 2055.46661 -5824.18533 301.25465 DYNA PROP> 21.33063 -3749.22675 2114.09778 19.49197 2163.19187 DYNA INTERN> 674.36993 939.85222 0.00000 383.19384 295.04516 DYNA EXTERN> -1836.82554 -3694.97889 0.00000 -2584.84206 0.00000 DYNA PRESS> 0.00000 -1442.12791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1059200 2118.40000 -3768.71872 2055.46661 -5824.18533 301.25465 DYNA PROP> 21.33063 -3746.48482 2114.09778 22.23391 2163.19187 DYNA INTERN> 674.36993 939.85222 0.00000 383.19384 295.04516 DYNA EXTERN> -1836.82554 -3694.97889 0.00000 -2584.84206 0.00000 DYNA PRESS> 0.00000 -1442.12791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059200 UPDECI: Nonbond update at step 1059220 UPDECI: Nonbond update at step 1059240 UPDECI: Nonbond update at step 1059260 UPDECI: Nonbond update at step 1059280 DYNA> 1059300 2118.60000 -3768.64854 1998.54573 -5767.19427 292.91218 DYNA PROP> 21.56570 -3749.76994 2057.54619 18.87860 1634.08176 DYNA INTERN> 688.24256 939.69040 0.00000 373.42168 299.75288 DYNA EXTERN> -1786.06771 -3706.63474 0.00000 -2575.59933 0.00000 DYNA PRESS> 0.00000 -1089.38784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059300 UPDECI: Nonbond update at step 1059320 UPDECI: Nonbond update at step 1059340 UPDECI: Nonbond update at step 1059360 UPDECI: Nonbond update at step 1059380 DYNA> 1059400 2118.80000 -3769.78168 2032.37173 -5802.15342 297.86981 DYNA PROP> 21.17897 -3749.49536 2090.25788 20.28632 2214.29084 DYNA INTERN> 644.35240 935.30592 0.00000 372.42571 318.14151 DYNA EXTERN> -1779.62394 -3727.63810 0.00000 -2565.11692 0.00000 DYNA PRESS> 0.00000 -1476.19389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1059400 2118.80000 -3769.78168 2032.37173 -5802.15342 297.86981 DYNA PROP> 21.17897 -3750.73587 2090.25788 19.04581 2214.29084 DYNA INTERN> 644.35240 935.30592 0.00000 372.42571 318.14151 DYNA EXTERN> -1779.62394 -3727.63810 0.00000 -2565.11692 0.00000 DYNA PRESS> 0.00000 -1476.19389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059400 UPDECI: Nonbond update at step 1059420 UPDECI: Nonbond update at step 1059440 UPDECI: Nonbond update at step 1059460 UPDECI: Nonbond update at step 1059480 DYNA> 1059500 2119.00000 -3768.98435 2038.79021 -5807.77456 298.81052 DYNA PROP> 21.48865 -3749.74514 2097.96395 19.23921 3525.55986 DYNA INTERN> 708.92704 905.31447 0.00000 373.31196 305.66854 DYNA EXTERN> -1829.92074 -3702.99611 0.00000 -2568.07973 0.00000 DYNA PRESS> 0.00000 -2350.37324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059500 UPDECI: Nonbond update at step 1059520 UPDECI: Nonbond update at step 1059540 UPDECI: Nonbond update at step 1059560 UPDECI: Nonbond update at step 1059580 DYNA> 1059600 2119.20000 -3767.36823 2034.92076 -5802.28899 298.24340 DYNA PROP> 21.40659 -3749.47176 2094.89547 17.89647 2348.91244 DYNA INTERN> 660.23094 962.05102 0.00000 379.85603 309.02793 DYNA EXTERN> -1831.84884 -3718.04457 0.00000 -2563.56149 0.00000 DYNA PRESS> 0.00000 -1565.94163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1059600 2119.20000 -3767.36823 2034.92076 -5802.28899 298.24340 DYNA PROP> 21.40659 -3746.84524 2094.89547 20.52299 2348.91244 DYNA INTERN> 660.23094 962.05102 0.00000 379.85603 309.02793 DYNA EXTERN> -1831.84884 -3718.04457 0.00000 -2563.56149 0.00000 DYNA PRESS> 0.00000 -1565.94163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059600 UPDECI: Nonbond update at step 1059620 UPDECI: Nonbond update at step 1059640 UPDECI: Nonbond update at step 1059660 UPDECI: Nonbond update at step 1059680 DYNA> 1059700 2119.40000 -3768.65903 2066.70222 -5835.36125 302.90137 DYNA PROP> 21.21584 -3748.38158 2124.01863 20.27745 1647.48002 DYNA INTERN> 680.01184 908.29562 0.00000 371.26705 281.76930 DYNA EXTERN> -1826.75875 -3692.98224 0.00000 -2556.96408 0.00000 DYNA PRESS> 0.00000 -1098.32001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059700 UPDECI: Nonbond update at step 1059720 UPDECI: Nonbond update at step 1059740 UPDECI: Nonbond update at step 1059760 UPDECI: Nonbond update at step 1059780 DYNA> 1059800 2119.60000 -3766.81194 2004.14178 -5770.95373 293.73235 DYNA PROP> 21.48672 -3748.01123 2063.23848 18.80072 1559.15332 DYNA INTERN> 686.08166 936.16062 0.00000 399.00007 307.52283 DYNA EXTERN> -1852.47033 -3698.83007 0.00000 -2548.41850 0.00000 DYNA PRESS> 0.00000 -1039.43554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1059800 2119.60000 -3766.81194 2004.14178 -5770.95373 293.73235 DYNA PROP> 21.48672 -3742.60239 2063.23848 24.20956 1559.15332 DYNA INTERN> 686.08166 936.16062 0.00000 399.00007 307.52283 DYNA EXTERN> -1852.47033 -3698.83007 0.00000 -2548.41850 0.00000 DYNA PRESS> 0.00000 -1039.43554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059800 UPDECI: Nonbond update at step 1059820 UPDECI: Nonbond update at step 1059840 UPDECI: Nonbond update at step 1059860 UPDECI: Nonbond update at step 1059880 DYNA> 1059900 2119.80000 -3769.66347 2049.25174 -5818.91521 300.34378 DYNA PROP> 20.75855 -3748.15160 2105.80453 21.51187 2986.29422 DYNA INTERN> 641.43342 978.00940 0.00000 354.08346 295.24751 DYNA EXTERN> -1813.38067 -3718.95676 0.00000 -2555.35158 0.00000 DYNA PRESS> 0.00000 -1990.86281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1059900 UPDECI: Nonbond update at step 1059920 UPDECI: Nonbond update at step 1059940 UPDECI: Nonbond update at step 1059960 UPDECI: Nonbond update at step 1059980 DYNA> 1060000 2120.00000 -3768.63920 2031.49914 -5800.13834 297.74192 DYNA PROP> 20.91753 -3747.82642 2088.21509 20.81278 1853.49500 DYNA INTERN> 651.92087 938.51735 0.00000 395.83533 295.19414 DYNA EXTERN> -1810.10094 -3711.18127 0.00000 -2560.32382 0.00000 DYNA PRESS> 0.00000 -1235.66333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2120.00000 -3768.55352 2040.66054 -5809.21406 299.08464 AVER PROP> 21.27928 -3749.09014 2099.04400 19.46338 2140.23447 AVER INTERN> 667.64831 939.21052 0.00000 377.56139 301.78049 AVER EXTERN> -1818.90092 -3709.32466 0.00000 -2567.18919 0.00000 AVER PRESS> 0.00000 -1426.82298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2120.00000 1.25272 25.16173 25.73290 3.68777 FLUC PROP> 0.21026 0.65139 24.52150 1.14368 729.66028 FLUC INTERN> 17.31591 20.39910 0.00000 13.08715 10.82609 FLUC EXTERN> 20.10352 17.91231 0.00000 11.52480 0.00000 FLUC PRESS> 0.00000 486.44018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67041812E-03 1.67041812E-03 E AT STEP 0 : -3749.9262 -3749.9262 CORR. COEFFICIENT : 0.74027450 0.74027450 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1060000 2120.00000 -3768.63920 2031.49914 -5800.13834 297.74192 DYNA PROP> 20.91753 -3747.13539 2088.21509 21.50382 1853.49500 DYNA INTERN> 651.92087 938.51735 0.00000 395.83533 295.19414 DYNA EXTERN> -1810.10094 -3711.18127 0.00000 -2560.32382 0.00000 DYNA PRESS> 0.00000 -1235.66333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060000 UPDECI: Nonbond update at step 1060020 UPDECI: Nonbond update at step 1060040 UPDECI: Nonbond update at step 1060060 UPDECI: Nonbond update at step 1060080 DYNA> 1060100 2120.20000 -3764.37809 2006.29629 -5770.67438 294.04812 DYNA PROP> 21.41308 -3746.98038 2066.21693 17.39771 1637.05782 DYNA INTERN> 689.13304 965.96465 0.00000 367.60767 310.93862 DYNA EXTERN> -1806.74538 -3744.71474 0.00000 -2552.85824 0.00000 DYNA PRESS> 0.00000 -1091.37188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060100 UPDECI: Nonbond update at step 1060120 UPDECI: Nonbond update at step 1060140 UPDECI: Nonbond update at step 1060160 UPDECI: Nonbond update at step 1060180 DYNA> 1060200 2120.40000 -3764.72344 2044.53610 -5809.25954 299.65265 DYNA PROP> 21.51636 -3747.29355 2104.26667 17.42988 1289.37690 DYNA INTERN> 698.29798 925.96682 0.00000 369.67484 284.71950 DYNA EXTERN> -1827.42731 -3708.93421 0.00000 -2551.55715 0.00000 DYNA PRESS> 0.00000 -859.58460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1060200 2120.40000 -3764.72344 2044.53610 -5809.25954 299.65265 DYNA PROP> 21.51636 -3743.46535 2104.26667 21.25809 1289.37690 DYNA INTERN> 698.29798 925.96682 0.00000 369.67484 284.71950 DYNA EXTERN> -1827.42731 -3708.93421 0.00000 -2551.55715 0.00000 DYNA PRESS> 0.00000 -859.58460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060200 UPDECI: Nonbond update at step 1060220 UPDECI: Nonbond update at step 1060240 UPDECI: Nonbond update at step 1060260 UPDECI: Nonbond update at step 1060280 DYNA> 1060300 2120.60000 -3766.47462 2069.43653 -5835.91115 303.30212 DYNA PROP> 21.41904 -3747.45269 2128.48258 19.02194 1171.65958 DYNA INTERN> 657.88555 933.83205 0.00000 378.44647 298.51041 DYNA EXTERN> -1825.03592 -3726.07668 0.00000 -2553.47303 0.00000 DYNA PRESS> 0.00000 -781.10639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060300 UPDECI: Nonbond update at step 1060320 UPDECI: Nonbond update at step 1060340 UPDECI: Nonbond update at step 1060360 UPDECI: Nonbond update at step 1060380 DYNA> 1060400 2120.80000 -3769.16842 2066.06421 -5835.23263 302.80787 DYNA PROP> 21.06045 -3747.60978 2122.80172 21.55864 2257.82350 DYNA INTERN> 676.08187 918.82632 0.00000 368.83919 301.39771 DYNA EXTERN> -1822.12439 -3722.80117 0.00000 -2555.45217 0.00000 DYNA PRESS> 0.00000 -1505.21566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1060400 2120.80000 -3769.16842 2066.06421 -5835.23263 302.80787 DYNA PROP> 21.06045 -3744.97103 2122.80172 24.19739 2257.82350 DYNA INTERN> 676.08187 918.82632 0.00000 368.83919 301.39771 DYNA EXTERN> -1822.12439 -3722.80117 0.00000 -2555.45217 0.00000 DYNA PRESS> 0.00000 -1505.21566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060400 UPDECI: Nonbond update at step 1060420 UPDECI: Nonbond update at step 1060440 UPDECI: Nonbond update at step 1060460 UPDECI: Nonbond update at step 1060480 DYNA> 1060500 2121.00000 -3765.28837 2010.87775 -5776.16613 294.71959 DYNA PROP> 21.53014 -3747.49607 2071.18897 17.79230 2035.46459 DYNA INTERN> 673.84188 978.84256 0.00000 395.96576 295.46655 DYNA EXTERN> -1835.11518 -3731.68679 0.00000 -2553.48091 0.00000 DYNA PRESS> 0.00000 -1356.97639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060500 UPDECI: Nonbond update at step 1060520 UPDECI: Nonbond update at step 1060540 UPDECI: Nonbond update at step 1060560 UPDECI: Nonbond update at step 1060580 DYNA> 1060600 2121.20000 -3767.77418 2040.80837 -5808.58256 299.10630 DYNA PROP> 21.15253 -3746.91845 2098.82238 20.85573 2143.01692 DYNA INTERN> 658.03641 949.01735 0.00000 378.37629 291.63973 DYNA EXTERN> -1824.72550 -3703.20410 0.00000 -2557.72273 0.00000 DYNA PRESS> 0.00000 -1428.67795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1060600 2121.20000 -3767.77418 2040.80837 -5808.58256 299.10630 DYNA PROP> 21.15253 -3751.38869 2098.82238 16.38550 2143.01692 DYNA INTERN> 658.03641 949.01735 0.00000 378.37629 291.63973 DYNA EXTERN> -1824.72550 -3703.20410 0.00000 -2557.72273 0.00000 DYNA PRESS> 0.00000 -1428.67795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060600 UPDECI: Nonbond update at step 1060620 UPDECI: Nonbond update at step 1060640 UPDECI: Nonbond update at step 1060660 UPDECI: Nonbond update at step 1060680 DYNA> 1060700 2121.40000 -3765.81952 2032.93047 -5798.74999 297.95170 DYNA PROP> 21.40646 -3746.52992 2092.57223 19.28960 2188.19667 DYNA INTERN> 661.34556 960.19566 0.00000 368.62464 301.79078 DYNA EXTERN> -1834.64454 -3699.39506 0.00000 -2556.66702 0.00000 DYNA PRESS> 0.00000 -1458.79778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060700 UPDECI: Nonbond update at step 1060720 UPDECI: Nonbond update at step 1060740 UPDECI: Nonbond update at step 1060760 UPDECI: Nonbond update at step 1060780 DYNA> 1060800 2121.60000 -3767.17443 2008.13994 -5775.31436 294.31833 DYNA PROP> 21.37285 -3746.70734 2066.81504 20.46708 1414.09691 DYNA INTERN> 667.81480 982.00742 0.00000 355.57458 297.66012 DYNA EXTERN> -1810.61764 -3712.26430 0.00000 -2555.48933 0.00000 DYNA PRESS> 0.00000 -942.73128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1060800 2121.60000 -3767.17443 2008.13994 -5775.31436 294.31833 DYNA PROP> 21.37285 -3749.17923 2066.81504 17.99520 1414.09691 DYNA INTERN> 667.81480 982.00742 0.00000 355.57458 297.66012 DYNA EXTERN> -1810.61764 -3712.26430 0.00000 -2555.48933 0.00000 DYNA PRESS> 0.00000 -942.73128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060800 UPDECI: Nonbond update at step 1060820 UPDECI: Nonbond update at step 1060840 UPDECI: Nonbond update at step 1060860 UPDECI: Nonbond update at step 1060880 DYNA> 1060900 2121.80000 -3766.79677 2042.10281 -5808.89958 299.29602 DYNA PROP> 21.35875 -3747.11428 2101.38909 19.68249 1897.57164 DYNA INTERN> 657.98388 968.06360 0.00000 383.43415 273.89280 DYNA EXTERN> -1833.32818 -3697.84366 0.00000 -2561.10217 0.00000 DYNA PRESS> 0.00000 -1265.04776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1060900 UPDECI: Nonbond update at step 1060920 UPDECI: Nonbond update at step 1060940 UPDECI: Nonbond update at step 1060960 UPDECI: Nonbond update at step 1060980 DYNA> 1061000 2122.00000 -3766.83345 2012.26969 -5779.10313 294.92360 DYNA PROP> 21.46379 -3746.72765 2071.57866 20.10580 2508.83525 DYNA INTERN> 689.26263 955.66503 0.00000 364.73694 293.81802 DYNA EXTERN> -1827.08085 -3691.97122 0.00000 -2563.53369 0.00000 DYNA PRESS> 0.00000 -1672.55683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2122.00000 -3766.58576 2040.79577 -5807.38153 299.10446 AVER PROP> 21.31914 -3747.01518 2099.51519 19.57058 2122.46541 AVER INTERN> 669.96638 941.66619 0.00000 377.46976 299.38952 AVER EXTERN> -1827.36800 -3711.51657 0.00000 -2556.98881 0.00000 AVER PRESS> 0.00000 -1414.97694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2122.00000 1.25526 24.73804 25.54173 3.62567 FLUC PROP> 0.25672 0.42783 23.90880 1.33634 736.41659 FLUC INTERN> 19.55245 18.27839 0.00000 13.26619 11.65775 FLUC EXTERN> 16.28943 17.20619 0.00000 5.39901 0.00000 FLUC PRESS> 0.00000 490.94440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.08565612E-04 8.08565612E-04 E AT STEP 0 : -3747.4199 -3747.4199 CORR. COEFFICIENT : 0.54557026 0.54557026 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1061000 2122.00000 -3766.83345 2012.26969 -5779.10313 294.92360 DYNA PROP> 21.46379 -3747.74037 2071.57866 19.09308 2508.83525 DYNA INTERN> 689.26263 955.66503 0.00000 364.73694 293.81802 DYNA EXTERN> -1827.08085 -3691.97122 0.00000 -2563.53369 0.00000 DYNA PRESS> 0.00000 -1672.55683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061000 UPDECI: Nonbond update at step 1061020 UPDECI: Nonbond update at step 1061040 UPDECI: Nonbond update at step 1061060 UPDECI: Nonbond update at step 1061080 DYNA> 1061100 2122.20000 -3764.67054 2036.10584 -5800.77638 298.41709 DYNA PROP> 21.74422 -3745.78986 2096.76258 18.88068 698.78166 DYNA INTERN> 657.60507 944.48050 0.00000 402.86636 297.66193 DYNA EXTERN> -1825.74298 -3727.28442 0.00000 -2550.36283 0.00000 DYNA PRESS> 0.00000 -465.85444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061100 UPDECI: Nonbond update at step 1061120 UPDECI: Nonbond update at step 1061140 UPDECI: Nonbond update at step 1061160 UPDECI: Nonbond update at step 1061180 DYNA> 1061200 2122.40000 -3764.68417 1999.41031 -5764.09447 293.03889 DYNA PROP> 21.87091 -3746.32169 2060.50601 18.36247 1537.53602 DYNA INTERN> 680.98723 936.84923 0.00000 384.13658 313.99225 DYNA EXTERN> -1811.19306 -3725.57442 0.00000 -2543.29229 0.00000 DYNA PRESS> 0.00000 -1025.02401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1061200 2122.40000 -3764.68417 1999.41031 -5764.09447 293.03889 DYNA PROP> 21.87091 -3749.82556 2060.50601 14.85861 1537.53602 DYNA INTERN> 680.98723 936.84923 0.00000 384.13658 313.99225 DYNA EXTERN> -1811.19306 -3725.57442 0.00000 -2543.29229 0.00000 DYNA PRESS> 0.00000 -1025.02401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061200 UPDECI: Nonbond update at step 1061220 UPDECI: Nonbond update at step 1061240 UPDECI: Nonbond update at step 1061260 UPDECI: Nonbond update at step 1061280 DYNA> 1061300 2122.60000 -3768.07873 2074.31463 -5842.39337 304.01707 DYNA PROP> 21.29038 -3746.92942 2132.56029 21.14932 2528.47357 DYNA INTERN> 665.00420 923.66111 0.00000 361.01338 289.27468 DYNA EXTERN> -1827.06524 -3694.59756 0.00000 -2559.68394 0.00000 DYNA PRESS> 0.00000 -1685.64905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061300 UPDECI: Nonbond update at step 1061320 UPDECI: Nonbond update at step 1061340 UPDECI: Nonbond update at step 1061360 UPDECI: Nonbond update at step 1061380 DYNA> 1061400 2122.80000 -3766.12395 2020.01457 -5786.13853 296.05871 DYNA PROP> 21.51189 -3746.74284 2080.04561 19.38111 2161.60197 DYNA INTERN> 677.52790 941.66847 0.00000 391.00467 295.49659 DYNA EXTERN> -1821.17020 -3712.71911 0.00000 -2557.94685 0.00000 DYNA PRESS> 0.00000 -1441.06798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1061400 2122.80000 -3766.12395 2020.01457 -5786.13853 296.05871 DYNA PROP> 21.51189 -3739.31882 2080.04561 26.80513 2161.60197 DYNA INTERN> 677.52790 941.66847 0.00000 391.00467 295.49659 DYNA EXTERN> -1821.17020 -3712.71911 0.00000 -2557.94685 0.00000 DYNA PRESS> 0.00000 -1441.06798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061400 UPDECI: Nonbond update at step 1061420 UPDECI: Nonbond update at step 1061440 UPDECI: Nonbond update at step 1061460 UPDECI: Nonbond update at step 1061480 DYNA> 1061500 2123.00000 -3765.13345 2007.71205 -5772.84550 294.25562 DYNA PROP> 21.46909 -3746.65886 2068.17644 18.47458 2437.16911 DYNA INTERN> 662.39560 966.10542 0.00000 383.32810 325.12486 DYNA EXTERN> -1827.63882 -3732.78954 0.00000 -2549.37114 0.00000 DYNA PRESS> 0.00000 -1624.77940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061500 UPDECI: Nonbond update at step 1061520 UPDECI: Nonbond update at step 1061540 UPDECI: Nonbond update at step 1061560 UPDECI: Nonbond update at step 1061580 DYNA> 1061600 2123.20000 -3767.42367 2096.07729 -5863.50096 307.20666 DYNA PROP> 21.23724 -3747.01986 2153.85479 20.40381 1742.03163 DYNA INTERN> 666.33657 948.70098 0.00000 364.93569 282.38649 DYNA EXTERN> -1851.17071 -3707.88737 0.00000 -2566.80262 0.00000 DYNA PRESS> 0.00000 -1161.35442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1061600 2123.20000 -3767.42367 2096.07729 -5863.50096 307.20666 DYNA PROP> 21.23724 -3753.55042 2153.85479 13.87325 1742.03163 DYNA INTERN> 666.33657 948.70098 0.00000 364.93569 282.38649 DYNA EXTERN> -1851.17071 -3707.88737 0.00000 -2566.80262 0.00000 DYNA PRESS> 0.00000 -1161.35442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061600 UPDECI: Nonbond update at step 1061620 UPDECI: Nonbond update at step 1061640 UPDECI: Nonbond update at step 1061660 UPDECI: Nonbond update at step 1061680 DYNA> 1061700 2123.40000 -3762.86217 1998.26067 -5761.12284 292.87040 DYNA PROP> 21.70041 -3745.55258 2058.72416 17.30959 973.56052 DYNA INTERN> 648.40656 1002.34994 0.00000 378.91793 319.72096 DYNA EXTERN> -1875.33823 -3683.13715 0.00000 -2552.04285 0.00000 DYNA PRESS> 0.00000 -649.04035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061700 UPDECI: Nonbond update at step 1061720 UPDECI: Nonbond update at step 1061740 UPDECI: Nonbond update at step 1061760 UPDECI: Nonbond update at step 1061780 DYNA> 1061800 2123.60000 -3766.05267 2088.18289 -5854.23556 306.04964 DYNA PROP> 21.11487 -3745.03683 2145.26050 21.01584 1909.01824 DYNA INTERN> 653.63158 899.61240 0.00000 373.52737 307.74474 DYNA EXTERN> -1808.15781 -3737.79816 0.00000 -2542.79568 0.00000 DYNA PRESS> 0.00000 -1272.67882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1061800 2123.60000 -3766.05267 2088.18289 -5854.23556 306.04964 DYNA PROP> 21.11487 -3744.75042 2145.26050 21.30225 1909.01824 DYNA INTERN> 653.63158 899.61240 0.00000 373.52737 307.74474 DYNA EXTERN> -1808.15781 -3737.79816 0.00000 -2542.79568 0.00000 DYNA PRESS> 0.00000 -1272.67882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061800 UPDECI: Nonbond update at step 1061820 UPDECI: Nonbond update at step 1061840 UPDECI: Nonbond update at step 1061860 UPDECI: Nonbond update at step 1061880 DYNA> 1061900 2123.80000 -3764.23746 2059.48712 -5823.72458 301.84391 DYNA PROP> 21.20702 -3745.59014 2118.24537 18.64732 2081.46802 DYNA INTERN> 649.59570 979.03691 0.00000 357.30692 304.55161 DYNA EXTERN> -1852.75443 -3716.82779 0.00000 -2544.63350 0.00000 DYNA PRESS> 0.00000 -1387.64535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1061900 UPDECI: Nonbond update at step 1061920 UPDECI: Nonbond update at step 1061940 UPDECI: Nonbond update at step 1061960 UPDECI: Nonbond update at step 1061980 DYNA> 1062000 2124.00000 -3764.73324 2079.31448 -5844.04772 304.74986 DYNA PROP> 21.15093 -3745.56040 2137.28537 19.17284 1521.29889 DYNA INTERN> 635.31321 932.32040 0.00000 349.02934 330.72851 DYNA EXTERN> -1843.15589 -3707.88711 0.00000 -2540.39617 0.00000 DYNA PRESS> 0.00000 -1014.19926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2124.00000 -3765.85072 2045.67395 -5811.52467 299.81941 AVER PROP> 21.42408 -3746.16498 2104.72778 19.68574 2112.10876 AVER INTERN> 671.09643 942.45907 0.00000 379.04133 298.87889 AVER EXTERN> -1832.97864 -3718.13893 0.00000 -2551.88283 0.00000 AVER PRESS> 0.00000 -1408.07251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2124.00000 1.38795 26.57106 27.15450 3.89433 FLUC PROP> 0.24705 0.65876 25.80224 1.27073 777.01676 FLUC INTERN> 18.41209 20.66052 0.00000 13.72623 12.92865 FLUC EXTERN> 18.10493 19.16818 0.00000 7.68035 0.00000 FLUC PRESS> 0.00000 518.01117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22017528E-03 1.22017528E-03 E AT STEP 0 : -3746.7757 -3746.7757 CORR. COEFFICIENT : 0.53469155 0.53469155 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1062000 2124.00000 -3764.73324 2079.31448 -5844.04772 304.74986 DYNA PROP> 21.15093 -3741.93972 2137.28537 22.79353 1521.29889 DYNA INTERN> 635.31321 932.32040 0.00000 349.02934 330.72851 DYNA EXTERN> -1843.15589 -3707.88711 0.00000 -2540.39617 0.00000 DYNA PRESS> 0.00000 -1014.19926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062000 UPDECI: Nonbond update at step 1062020 UPDECI: Nonbond update at step 1062040 UPDECI: Nonbond update at step 1062060 UPDECI: Nonbond update at step 1062080 DYNA> 1062100 2124.20000 -3765.87332 2052.99609 -5818.86940 300.89257 DYNA PROP> 21.01944 -3745.70993 2110.35986 20.16338 2525.87868 DYNA INTERN> 683.99970 937.85102 0.00000 378.77295 294.52751 DYNA EXTERN> -1842.73393 -3711.96605 0.00000 -2559.32061 0.00000 DYNA PRESS> 0.00000 -1683.91912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062100 UPDECI: Nonbond update at step 1062120 UPDECI: Nonbond update at step 1062140 UPDECI: Nonbond update at step 1062160 UPDECI: Nonbond update at step 1062180 DYNA> 1062200 2124.40000 -3764.06355 2060.98578 -5825.04933 302.06356 DYNA PROP> 21.25179 -3745.51952 2120.05540 18.54404 2534.00535 DYNA INTERN> 666.41146 920.88342 0.00000 377.16695 315.90640 DYNA EXTERN> -1840.20017 -3722.58331 0.00000 -2542.63408 0.00000 DYNA PRESS> 0.00000 -1689.33690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1062200 2124.40000 -3764.06355 2060.98578 -5825.04933 302.06356 DYNA PROP> 21.25179 -3739.35847 2120.05540 24.70509 2534.00535 DYNA INTERN> 666.41146 920.88342 0.00000 377.16695 315.90640 DYNA EXTERN> -1840.20017 -3722.58331 0.00000 -2542.63408 0.00000 DYNA PRESS> 0.00000 -1689.33690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062200 UPDECI: Nonbond update at step 1062220 UPDECI: Nonbond update at step 1062240 UPDECI: Nonbond update at step 1062260 UPDECI: Nonbond update at step 1062280 DYNA> 1062300 2124.60000 -3762.72023 2049.99606 -5812.71629 300.45287 DYNA PROP> 21.49849 -3744.55603 2109.53662 18.16420 2131.75434 DYNA INTERN> 688.34278 968.17583 0.00000 373.27696 292.48934 DYNA EXTERN> -1886.43456 -3710.06379 0.00000 -2538.50285 0.00000 DYNA PRESS> 0.00000 -1421.16956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062300 UPDECI: Nonbond update at step 1062320 UPDECI: Nonbond update at step 1062340 UPDECI: Nonbond update at step 1062360 UPDECI: Nonbond update at step 1062380 DYNA> 1062400 2124.80000 -3762.13948 2026.08566 -5788.22514 296.94850 DYNA PROP> 21.54463 -3744.41742 2085.30298 17.72206 1546.66399 DYNA INTERN> 684.24508 921.97466 0.00000 388.46460 295.83346 DYNA EXTERN> -1849.72040 -3684.44041 0.00000 -2544.58214 0.00000 DYNA PRESS> 0.00000 -1031.10932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1062400 2124.80000 -3762.13948 2026.08566 -5788.22514 296.94850 DYNA PROP> 21.54463 -3742.99291 2085.30298 19.14657 1546.66399 DYNA INTERN> 684.24508 921.97466 0.00000 388.46460 295.83346 DYNA EXTERN> -1849.72040 -3684.44041 0.00000 -2544.58214 0.00000 DYNA PRESS> 0.00000 -1031.10932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062400 UPDECI: Nonbond update at step 1062420 UPDECI: Nonbond update at step 1062440 UPDECI: Nonbond update at step 1062460 UPDECI: Nonbond update at step 1062480 DYNA> 1062500 2125.00000 -3762.88383 2004.28084 -5767.16467 293.75273 DYNA PROP> 21.47200 -3744.85882 2063.80015 18.02501 1314.99520 DYNA INTERN> 669.42733 938.32671 0.00000 399.17453 307.14974 DYNA EXTERN> -1842.66617 -3692.48921 0.00000 -2546.08760 0.00000 DYNA PRESS> 0.00000 -876.66347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062500 UPDECI: Nonbond update at step 1062520 UPDECI: Nonbond update at step 1062540 UPDECI: Nonbond update at step 1062560 UPDECI: Nonbond update at step 1062580 DYNA> 1062600 2125.20000 -3763.31727 2052.39403 -5815.71131 300.80433 DYNA PROP> 21.57922 -3745.17175 2112.38218 18.14553 1586.60944 DYNA INTERN> 685.99054 919.55060 0.00000 394.13588 314.34114 DYNA EXTERN> -1847.78286 -3745.00947 0.00000 -2536.93713 0.00000 DYNA PRESS> 0.00000 -1057.73962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1062600 2125.20000 -3763.31727 2052.39403 -5815.71131 300.80433 DYNA PROP> 21.57922 -3742.28203 2112.38218 21.03524 1586.60944 DYNA INTERN> 685.99054 919.55060 0.00000 394.13588 314.34114 DYNA EXTERN> -1847.78286 -3745.00947 0.00000 -2536.93713 0.00000 DYNA PRESS> 0.00000 -1057.73962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062600 UPDECI: Nonbond update at step 1062620 UPDECI: Nonbond update at step 1062640 UPDECI: Nonbond update at step 1062660 UPDECI: Nonbond update at step 1062680 DYNA> 1062700 2125.40000 -3764.99571 2069.97307 -5834.96878 303.38076 DYNA PROP> 21.30065 -3744.95421 2128.35026 20.04150 1233.93294 DYNA INTERN> 681.97829 892.40093 0.00000 384.42724 302.08789 DYNA EXTERN> -1830.05202 -3707.60250 0.00000 -2558.20860 0.00000 DYNA PRESS> 0.00000 -822.62196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062700 UPDECI: Nonbond update at step 1062720 UPDECI: Nonbond update at step 1062740 UPDECI: Nonbond update at step 1062760 UPDECI: Nonbond update at step 1062780 DYNA> 1062800 2125.60000 -3764.51512 2060.28699 -5824.80211 301.96114 DYNA PROP> 21.46756 -3744.96379 2120.22010 19.55134 2922.77324 DYNA INTERN> 692.09663 906.15981 0.00000 393.65579 299.87167 DYNA EXTERN> -1840.52448 -3707.80575 0.00000 -2568.25577 0.00000 DYNA PRESS> 0.00000 -1948.51550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1062800 2125.60000 -3764.51512 2060.28699 -5824.80211 301.96114 DYNA PROP> 21.46756 -3736.81940 2120.22010 27.69573 2922.77324 DYNA INTERN> 692.09663 906.15981 0.00000 393.65579 299.87167 DYNA EXTERN> -1840.52448 -3707.80575 0.00000 -2568.25577 0.00000 DYNA PRESS> 0.00000 -1948.51550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062800 UPDECI: Nonbond update at step 1062820 UPDECI: Nonbond update at step 1062840 UPDECI: Nonbond update at step 1062860 UPDECI: Nonbond update at step 1062880 DYNA> 1062900 2125.80000 -3766.85155 2068.51854 -5835.37010 303.16758 DYNA PROP> 21.23674 -3745.34387 2126.67557 21.50768 2511.03745 DYNA INTERN> 648.37419 963.69422 0.00000 377.06283 280.12160 DYNA EXTERN> -1830.31429 -3703.48000 0.00000 -2570.82864 0.00000 DYNA PRESS> 0.00000 -1674.02496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1062900 UPDECI: Nonbond update at step 1062920 UPDECI: Nonbond update at step 1062940 UPDECI: Nonbond update at step 1062960 UPDECI: Nonbond update at step 1062980 DYNA> 1063000 2126.00000 -3766.32518 2054.69434 -5821.01952 301.14147 DYNA PROP> 21.12341 -3746.15363 2113.70310 20.17155 3008.85584 DYNA INTERN> 647.35498 946.66421 0.00000 386.99193 284.56968 DYNA EXTERN> -1824.44064 -3689.27172 0.00000 -2572.88796 0.00000 DYNA PRESS> 0.00000 -2005.90389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2126.00000 -3764.62095 2050.70700 -5815.32795 300.55707 AVER PROP> 21.30481 -3745.11805 2109.22001 19.50291 2095.89103 AVER INTERN> 668.81776 940.04351 0.00000 381.75523 296.93283 AVER EXTERN> -1838.29204 -3711.93301 0.00000 -2552.65223 0.00000 AVER PRESS> 0.00000 -1397.26069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2126.00000 1.21621 25.42810 26.03837 3.72681 FLUC PROP> 0.23564 0.55446 24.74171 1.15074 642.33001 FLUC INTERN> 18.33191 20.36413 0.00000 14.38934 11.65822 FLUC EXTERN> 17.22937 18.44026 0.00000 12.91563 0.00000 FLUC PRESS> 0.00000 428.22001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.91516228E-04 -1.91516228E-04 E AT STEP 0 : -3745.0222 -3745.0222 CORR. COEFFICIENT : -9.97109679E-02 -9.97109679E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1063000 2126.00000 -3766.32518 2054.69434 -5821.01952 301.14147 DYNA PROP> 21.12341 -3748.03766 2113.70310 18.28752 3008.85584 DYNA INTERN> 647.35498 946.66421 0.00000 386.99193 284.56968 DYNA EXTERN> -1824.44064 -3689.27172 0.00000 -2572.88796 0.00000 DYNA PRESS> 0.00000 -2005.90389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063000 UPDECI: Nonbond update at step 1063020 UPDECI: Nonbond update at step 1063040 UPDECI: Nonbond update at step 1063060 UPDECI: Nonbond update at step 1063080 DYNA> 1063100 2126.20000 -3764.49092 2042.95487 -5807.44579 299.42090 DYNA PROP> 21.60103 -3746.25168 2103.08735 18.23924 728.32752 DYNA INTERN> 683.82240 935.21867 0.00000 392.49880 260.13191 DYNA EXTERN> -1813.76560 -3693.31355 0.00000 -2572.03843 0.00000 DYNA PRESS> 0.00000 -485.55168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063100 UPDECI: Nonbond update at step 1063120 UPDECI: Nonbond update at step 1063140 UPDECI: Nonbond update at step 1063160 UPDECI: Nonbond update at step 1063180 DYNA> 1063200 2126.40000 -3764.47027 2016.72063 -5781.19089 295.57594 DYNA PROP> 21.49093 -3745.60104 2076.44443 18.86922 2164.01023 DYNA INTERN> 671.64926 943.93659 0.00000 378.38515 315.43400 DYNA EXTERN> -1834.36262 -3686.39554 0.00000 -2569.83773 0.00000 DYNA PRESS> 0.00000 -1442.67348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1063200 2126.40000 -3764.47027 2016.72063 -5781.19089 295.57594 DYNA PROP> 21.49093 -3741.06654 2076.44443 23.40373 2164.01023 DYNA INTERN> 671.64926 943.93659 0.00000 378.38515 315.43400 DYNA EXTERN> -1834.36262 -3686.39554 0.00000 -2569.83773 0.00000 DYNA PRESS> 0.00000 -1442.67348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063200 UPDECI: Nonbond update at step 1063220 UPDECI: Nonbond update at step 1063240 UPDECI: Nonbond update at step 1063260 UPDECI: Nonbond update at step 1063280 DYNA> 1063300 2126.60000 -3765.30665 2081.12555 -5846.43220 305.01530 DYNA PROP> 21.29545 -3745.63982 2139.61473 19.66682 2664.29366 DYNA INTERN> 662.80556 932.42753 0.00000 380.62186 281.06632 DYNA EXTERN> -1829.21201 -3707.90220 0.00000 -2566.23927 0.00000 DYNA PRESS> 0.00000 -1776.19577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063300 UPDECI: Nonbond update at step 1063320 UPDECI: Nonbond update at step 1063340 UPDECI: Nonbond update at step 1063360 UPDECI: Nonbond update at step 1063380 DYNA> 1063400 2126.80000 -3763.25223 2020.90924 -5784.16147 296.18983 DYNA PROP> 21.43554 -3744.98044 2080.63522 18.27180 848.24571 DYNA INTERN> 656.94958 954.18702 0.00000 381.43496 302.74371 DYNA EXTERN> -1819.68667 -3714.28270 0.00000 -2545.50737 0.00000 DYNA PRESS> 0.00000 -565.49714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1063400 2126.80000 -3763.25223 2020.90924 -5784.16147 296.18983 DYNA PROP> 21.43554 -3738.72820 2080.63522 24.52403 848.24571 DYNA INTERN> 656.94958 954.18702 0.00000 381.43496 302.74371 DYNA EXTERN> -1819.68667 -3714.28270 0.00000 -2545.50737 0.00000 DYNA PRESS> 0.00000 -565.49714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063400 UPDECI: Nonbond update at step 1063420 UPDECI: Nonbond update at step 1063440 UPDECI: Nonbond update at step 1063460 UPDECI: Nonbond update at step 1063480 DYNA> 1063500 2127.00000 -3764.58696 2028.34854 -5792.93550 297.28016 DYNA PROP> 21.36559 -3745.02667 2086.60124 19.56029 2687.78454 DYNA INTERN> 678.48746 937.91924 0.00000 382.16037 299.05794 DYNA EXTERN> -1851.86321 -3683.48180 0.00000 -2555.21551 0.00000 DYNA PRESS> 0.00000 -1791.85636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063500 UPDECI: Nonbond update at step 1063520 UPDECI: Nonbond update at step 1063540 UPDECI: Nonbond update at step 1063560 UPDECI: Nonbond update at step 1063580 DYNA> 1063600 2127.20000 -3763.90477 2038.54056 -5802.44533 298.77393 DYNA PROP> 21.22152 -3744.64408 2096.84402 19.26070 1475.87329 DYNA INTERN> 650.45661 946.65875 0.00000 392.10122 300.70348 DYNA EXTERN> -1793.84360 -3744.28530 0.00000 -2554.23649 0.00000 DYNA PRESS> 0.00000 -983.91553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1063600 2127.20000 -3763.90477 2038.54056 -5802.44533 298.77393 DYNA PROP> 21.22152 -3744.94154 2096.84402 18.96324 1475.87329 DYNA INTERN> 650.45661 946.65875 0.00000 392.10122 300.70348 DYNA EXTERN> -1793.84360 -3744.28530 0.00000 -2554.23649 0.00000 DYNA PRESS> 0.00000 -983.91553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063600 UPDECI: Nonbond update at step 1063620 UPDECI: Nonbond update at step 1063640 UPDECI: Nonbond update at step 1063660 UPDECI: Nonbond update at step 1063680 DYNA> 1063700 2127.40000 -3762.95614 2045.30046 -5808.25660 299.76467 DYNA PROP> 21.44922 -3744.93617 2104.69819 18.01998 1850.36923 DYNA INTERN> 672.26554 951.93006 0.00000 387.35991 288.54284 DYNA EXTERN> -1846.96330 -3708.40747 0.00000 -2552.98418 0.00000 DYNA PRESS> 0.00000 -1233.57949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063700 UPDECI: Nonbond update at step 1063720 UPDECI: Nonbond update at step 1063740 UPDECI: Nonbond update at step 1063760 UPDECI: Nonbond update at step 1063780 DYNA> 1063800 2127.60000 -3764.36754 2041.96911 -5806.33665 299.27642 DYNA PROP> 21.35347 -3745.58317 2100.20333 18.78437 2761.88543 DYNA INTERN> 676.53056 954.20468 0.00000 393.91736 282.55315 DYNA EXTERN> -1853.92291 -3692.28331 0.00000 -2567.33618 0.00000 DYNA PRESS> 0.00000 -1841.25696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1063800 2127.60000 -3764.36754 2041.96911 -5806.33665 299.27642 DYNA PROP> 21.35347 -3739.39773 2100.20333 24.96981 2761.88543 DYNA INTERN> 676.53056 954.20468 0.00000 393.91736 282.55315 DYNA EXTERN> -1853.92291 -3692.28331 0.00000 -2567.33618 0.00000 DYNA PRESS> 0.00000 -1841.25696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063800 UPDECI: Nonbond update at step 1063820 UPDECI: Nonbond update at step 1063840 UPDECI: Nonbond update at step 1063860 UPDECI: Nonbond update at step 1063880 DYNA> 1063900 2127.80000 -3765.66851 2105.66042 -5871.32893 308.61119 DYNA PROP> 20.93116 -3744.90660 2161.96004 20.76191 2424.18356 DYNA INTERN> 655.80311 913.27792 0.00000 366.67296 285.83606 DYNA EXTERN> -1855.76277 -3667.58096 0.00000 -2569.57524 0.00000 DYNA PRESS> 0.00000 -1616.12237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1063900 UPDECI: Nonbond update at step 1063920 UPDECI: Nonbond update at step 1063940 UPDECI: Nonbond update at step 1063960 UPDECI: Nonbond update at step 1063980 DYNA> 1064000 2128.00000 -3763.66454 2065.65630 -5829.32084 302.74808 DYNA PROP> 21.25469 -3744.32947 2123.23156 19.33507 2585.64055 DYNA INTERN> 680.85788 933.72362 0.00000 383.14053 291.30603 DYNA EXTERN> -1834.55970 -3721.38837 0.00000 -2562.40083 0.00000 DYNA PRESS> 0.00000 -1723.76036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2128.00000 -3764.77365 2041.00317 -5805.77682 299.13485 AVER PROP> 21.28750 -3745.32528 2099.34110 19.44837 2081.05449 AVER INTERN> 667.23859 940.41754 0.00000 383.46686 295.85847 AVER EXTERN> -1830.16811 -3700.02758 0.00000 -2562.56259 0.00000 AVER PRESS> 0.00000 -1387.36966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2128.00000 1.09790 23.34586 23.91098 3.42163 FLUC PROP> 0.21156 0.44106 22.72283 1.05707 736.39330 FLUC INTERN> 17.31916 20.73500 0.00000 13.40009 12.52850 FLUC EXTERN> 18.09396 19.50969 0.00000 8.28159 0.00000 FLUC PRESS> 0.00000 490.92887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.76876410E-04 8.76876410E-04 E AT STEP 0 : -3745.7642 -3745.7642 CORR. COEFFICIENT : 0.57391726 0.57391726 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1064000 2128.00000 -3763.66454 2065.65630 -5829.32084 302.74808 DYNA PROP> 21.25469 -3737.45885 2123.23156 26.20569 2585.64055 DYNA INTERN> 680.85788 933.72362 0.00000 383.14053 291.30603 DYNA EXTERN> -1834.55970 -3721.38837 0.00000 -2562.40083 0.00000 DYNA PRESS> 0.00000 -1723.76036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064000 UPDECI: Nonbond update at step 1064020 UPDECI: Nonbond update at step 1064040 UPDECI: Nonbond update at step 1064060 UPDECI: Nonbond update at step 1064080 DYNA> 1064100 2128.20000 -3764.92252 2051.46645 -5816.38898 300.66838 DYNA PROP> 21.10478 -3745.46540 2109.61812 19.45713 1967.79413 DYNA INTERN> 645.52011 938.35184 0.00000 387.23574 297.05655 DYNA EXTERN> -1809.15564 -3704.28209 0.00000 -2571.11548 0.00000 DYNA PRESS> 0.00000 -1311.86276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064100 UPDECI: Nonbond update at step 1064120 UPDECI: Nonbond update at step 1064140 UPDECI: Nonbond update at step 1064160 UPDECI: Nonbond update at step 1064180 DYNA> 1064200 2128.40000 -3763.68495 2015.66870 -5779.35366 295.42177 DYNA PROP> 21.26757 -3745.07467 2073.87510 18.61029 1517.09093 DYNA INTERN> 672.44508 977.18586 0.00000 382.46677 289.81374 DYNA EXTERN> -1857.03277 -3688.58353 0.00000 -2555.64881 0.00000 DYNA PRESS> 0.00000 -1011.39396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1064200 2128.40000 -3763.68495 2015.66870 -5779.35366 295.42177 DYNA PROP> 21.26757 -3750.69678 2073.87510 12.98817 1517.09093 DYNA INTERN> 672.44508 977.18586 0.00000 382.46677 289.81374 DYNA EXTERN> -1857.03277 -3688.58353 0.00000 -2555.64881 0.00000 DYNA PRESS> 0.00000 -1011.39396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064200 UPDECI: Nonbond update at step 1064220 UPDECI: Nonbond update at step 1064240 UPDECI: Nonbond update at step 1064260 UPDECI: Nonbond update at step 1064280 DYNA> 1064300 2128.60000 -3763.07859 2042.43575 -5805.51434 299.34482 DYNA PROP> 21.27064 -3744.61658 2101.23770 18.46201 3019.62634 DYNA INTERN> 682.62270 919.97843 0.00000 399.14195 308.28698 DYNA EXTERN> -1865.08946 -3700.81965 0.00000 -2549.63529 0.00000 DYNA PRESS> 0.00000 -2013.08422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064300 UPDECI: Nonbond update at step 1064320 UPDECI: Nonbond update at step 1064340 UPDECI: Nonbond update at step 1064360 UPDECI: Nonbond update at step 1064380 DYNA> 1064400 2128.80000 -3761.53003 2030.60971 -5792.13974 297.61156 DYNA PROP> 21.39266 -3744.39451 2090.45351 17.13553 2355.13824 DYNA INTERN> 659.46851 973.84657 0.00000 382.42439 310.77579 DYNA EXTERN> -1851.34006 -3723.09474 0.00000 -2544.22021 0.00000 DYNA PRESS> 0.00000 -1570.09216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1064400 2128.80000 -3761.53003 2030.60971 -5792.13974 297.61156 DYNA PROP> 21.39266 -3740.56069 2090.45351 20.96934 2355.13824 DYNA INTERN> 659.46851 973.84657 0.00000 382.42439 310.77579 DYNA EXTERN> -1851.34006 -3723.09474 0.00000 -2544.22021 0.00000 DYNA PRESS> 0.00000 -1570.09216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064400 UPDECI: Nonbond update at step 1064420 UPDECI: Nonbond update at step 1064440 UPDECI: Nonbond update at step 1064460 UPDECI: Nonbond update at step 1064480 DYNA> 1064500 2129.00000 -3764.74659 2065.48000 -5830.22659 302.72224 DYNA PROP> 21.18498 -3744.84993 2122.98193 19.89666 1803.69130 DYNA INTERN> 667.31636 930.39068 0.00000 372.87828 296.50507 DYNA EXTERN> -1837.38020 -3708.57973 0.00000 -2551.35706 0.00000 DYNA PRESS> 0.00000 -1202.46087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064500 UPDECI: Nonbond update at step 1064520 UPDECI: Nonbond update at step 1064540 UPDECI: Nonbond update at step 1064560 UPDECI: Nonbond update at step 1064580 DYNA> 1064600 2129.20000 -3765.05764 2037.36003 -5802.41766 298.60090 DYNA PROP> 21.17087 -3744.38768 2094.73291 20.66995 3801.18120 DYNA INTERN> 680.59526 964.20279 0.00000 385.53195 298.19044 DYNA EXTERN> -1875.04071 -3693.35736 0.00000 -2562.54004 0.00000 DYNA PRESS> 0.00000 -2534.12080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1064600 2129.20000 -3765.05764 2037.36003 -5802.41766 298.60090 DYNA PROP> 21.17087 -3739.68632 2094.73291 25.37132 3801.18120 DYNA INTERN> 680.59526 964.20279 0.00000 385.53195 298.19044 DYNA EXTERN> -1875.04071 -3693.35736 0.00000 -2562.54004 0.00000 DYNA PRESS> 0.00000 -2534.12080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064600 UPDECI: Nonbond update at step 1064620 UPDECI: Nonbond update at step 1064640 UPDECI: Nonbond update at step 1064660 UPDECI: Nonbond update at step 1064680 DYNA> 1064700 2129.40000 -3765.04483 2078.26299 -5843.30782 304.59575 DYNA PROP> 21.14254 -3745.08506 2136.61496 19.95978 1482.29184 DYNA INTERN> 658.59100 933.52606 0.00000 355.51326 292.37591 DYNA EXTERN> -1814.48370 -3706.34478 0.00000 -2562.48558 0.00000 DYNA PRESS> 0.00000 -988.19456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064700 UPDECI: Nonbond update at step 1064720 UPDECI: Nonbond update at step 1064740 UPDECI: Nonbond update at step 1064760 UPDECI: Nonbond update at step 1064780 DYNA> 1064800 2129.60000 -3764.19090 2050.71873 -5814.90963 300.55879 DYNA PROP> 21.14473 -3744.35777 2108.83774 19.83313 1708.49659 DYNA INTERN> 659.96803 961.09484 0.00000 381.15497 284.90626 DYNA EXTERN> -1822.41036 -3717.39962 0.00000 -2562.22374 0.00000 DYNA PRESS> 0.00000 -1138.99773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1064800 2129.60000 -3764.19090 2050.71873 -5814.90963 300.55879 DYNA PROP> 21.14473 -3735.50041 2108.83774 28.69048 1708.49659 DYNA INTERN> 659.96803 961.09484 0.00000 381.15497 284.90626 DYNA EXTERN> -1822.41036 -3717.39962 0.00000 -2562.22374 0.00000 DYNA PRESS> 0.00000 -1138.99773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064800 UPDECI: Nonbond update at step 1064820 UPDECI: Nonbond update at step 1064840 UPDECI: Nonbond update at step 1064860 UPDECI: Nonbond update at step 1064880 DYNA> 1064900 2129.80000 -3764.11623 2061.63254 -5825.74877 302.15835 DYNA PROP> 20.95534 -3744.05636 2119.09219 20.05987 1646.13667 DYNA INTERN> 652.13373 961.99115 0.00000 373.46429 287.89182 DYNA EXTERN> -1830.24157 -3715.24492 0.00000 -2555.74326 0.00000 DYNA PRESS> 0.00000 -1097.42444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1064900 UPDECI: Nonbond update at step 1064920 UPDECI: Nonbond update at step 1064940 UPDECI: Nonbond update at step 1064960 UPDECI: Nonbond update at step 1064980 DYNA> 1065000 2130.00000 -3762.67899 2012.85983 -5775.53882 295.01009 DYNA PROP> 21.28789 -3743.76153 2071.60407 18.91746 879.56147 DYNA INTERN> 675.12552 945.62741 0.00000 375.26564 309.01886 DYNA EXTERN> -1830.31705 -3702.43107 0.00000 -2547.82812 0.00000 DYNA PRESS> 0.00000 -586.37431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2130.00000 -3763.99850 2049.11442 -5813.11292 300.32366 AVER PROP> 21.23965 -3744.62792 2107.24010 19.37058 2079.32214 AVER INTERN> 666.03124 947.88686 0.00000 378.11770 296.50184 AVER EXTERN> -1837.52018 -3707.72539 0.00000 -2556.40499 0.00000 AVER PRESS> 0.00000 -1386.21476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2130.00000 1.19794 24.86246 25.48588 3.64391 FLUC PROP> 0.21078 0.50700 24.23626 1.17461 746.36247 FLUC INTERN> 17.35394 21.25407 0.00000 12.39285 11.22145 FLUC EXTERN> 16.93899 15.89976 0.00000 8.13908 0.00000 FLUC PRESS> 0.00000 497.57498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.76792739E-04 9.76792739E-04 E AT STEP 0 : -3745.1168 -3745.1168 CORR. COEFFICIENT : 0.55616522 0.55616522 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1065000 2130.00000 -3762.67899 2012.85983 -5775.53882 295.01009 DYNA PROP> 21.28789 -3747.85878 2071.60407 14.82021 879.56147 DYNA INTERN> 675.12552 945.62741 0.00000 375.26564 309.01886 DYNA EXTERN> -1830.31705 -3702.43107 0.00000 -2547.82812 0.00000 DYNA PRESS> 0.00000 -586.37431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065000 UPDECI: Nonbond update at step 1065020 UPDECI: Nonbond update at step 1065040 UPDECI: Nonbond update at step 1065060 UPDECI: Nonbond update at step 1065080 DYNA> 1065100 2130.20000 -3764.24127 2025.83438 -5790.07565 296.91167 DYNA PROP> 21.19005 -3744.65709 2084.07835 19.58417 765.84465 DYNA INTERN> 679.93146 940.59980 0.00000 387.97055 294.58850 DYNA EXTERN> -1840.56053 -3701.94516 0.00000 -2550.66026 0.00000 DYNA PRESS> 0.00000 -510.56310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065100 UPDECI: Nonbond update at step 1065120 UPDECI: Nonbond update at step 1065140 UPDECI: Nonbond update at step 1065160 UPDECI: Nonbond update at step 1065180 DYNA> 1065200 2130.40000 -3767.07693 2079.35688 -5846.43381 304.75607 DYNA PROP> 20.64167 -3744.40801 2134.65713 22.66893 3126.78338 DYNA INTERN> 635.49609 933.32292 0.00000 388.68613 304.55192 DYNA EXTERN> -1835.35540 -3704.97437 0.00000 -2568.16111 0.00000 DYNA PRESS> 0.00000 -2084.52225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1065200 2130.40000 -3767.07693 2079.35688 -5846.43381 304.75607 DYNA PROP> 20.64167 -3744.17076 2134.65713 22.90617 3126.78338 DYNA INTERN> 635.49609 933.32292 0.00000 388.68613 304.55192 DYNA EXTERN> -1835.35540 -3704.97437 0.00000 -2568.16111 0.00000 DYNA PRESS> 0.00000 -2084.52225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065200 UPDECI: Nonbond update at step 1065220 UPDECI: Nonbond update at step 1065240 UPDECI: Nonbond update at step 1065260 UPDECI: Nonbond update at step 1065280 DYNA> 1065300 2130.60000 -3764.10241 2036.03393 -5800.13634 298.40655 DYNA PROP> 21.26777 -3744.42002 2093.74722 19.68239 3589.06465 DYNA INTERN> 684.30540 948.99527 0.00000 377.64972 285.18565 DYNA EXTERN> -1831.71523 -3696.59196 0.00000 -2567.96520 0.00000 DYNA PRESS> 0.00000 -2392.70977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065300 UPDECI: Nonbond update at step 1065320 UPDECI: Nonbond update at step 1065340 UPDECI: Nonbond update at step 1065360 UPDECI: Nonbond update at step 1065380 DYNA> 1065400 2130.80000 -3762.38765 1984.27438 -5746.66203 290.82053 DYNA PROP> 21.63302 -3744.03150 2043.97745 18.35615 1599.75577 DYNA INTERN> 690.33965 935.66423 0.00000 385.57425 285.46354 DYNA EXTERN> -1818.56795 -3666.96203 0.00000 -2558.17372 0.00000 DYNA PRESS> 0.00000 -1066.50385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1065400 2130.80000 -3762.38765 1984.27438 -5746.66203 290.82053 DYNA PROP> 21.63302 -3741.75702 2043.97745 20.63063 1599.75577 DYNA INTERN> 690.33965 935.66423 0.00000 385.57425 285.46354 DYNA EXTERN> -1818.56795 -3666.96203 0.00000 -2558.17372 0.00000 DYNA PRESS> 0.00000 -1066.50385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065400 UPDECI: Nonbond update at step 1065420 UPDECI: Nonbond update at step 1065440 UPDECI: Nonbond update at step 1065460 UPDECI: Nonbond update at step 1065480 DYNA> 1065500 2131.00000 -3763.25728 2013.16677 -5776.42406 295.05508 DYNA PROP> 21.43037 -3743.85002 2072.05704 19.40726 2220.75367 DYNA INTERN> 688.42043 956.95789 0.00000 370.01617 295.31230 DYNA EXTERN> -1838.64769 -3679.90936 0.00000 -2568.57380 0.00000 DYNA PRESS> 0.00000 -1480.50244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065500 UPDECI: Nonbond update at step 1065520 UPDECI: Nonbond update at step 1065540 UPDECI: Nonbond update at step 1065560 UPDECI: Nonbond update at step 1065580 DYNA> 1065600 2131.20000 -3763.18552 2036.07944 -5799.26496 298.41322 DYNA PROP> 21.28470 -3744.13557 2094.73588 19.04995 1484.01486 DYNA INTERN> 666.35366 947.45909 0.00000 381.15160 297.47720 DYNA EXTERN> -1834.61404 -3689.66903 0.00000 -2567.42344 0.00000 DYNA PRESS> 0.00000 -989.34324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1065600 2131.20000 -3763.18552 2036.07944 -5799.26496 298.41322 DYNA PROP> 21.28470 -3744.37927 2094.73588 18.80625 1484.01486 DYNA INTERN> 666.35366 947.45909 0.00000 381.15160 297.47720 DYNA EXTERN> -1834.61404 -3689.66903 0.00000 -2567.42344 0.00000 DYNA PRESS> 0.00000 -989.34324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065600 UPDECI: Nonbond update at step 1065620 UPDECI: Nonbond update at step 1065640 UPDECI: Nonbond update at step 1065660 UPDECI: Nonbond update at step 1065680 DYNA> 1065700 2131.40000 -3762.95016 2030.01418 -5792.96434 297.52428 DYNA PROP> 21.29064 -3744.10943 2088.85484 18.84073 1428.47614 DYNA INTERN> 652.78016 931.72190 0.00000 378.99040 299.07266 DYNA EXTERN> -1844.97058 -3636.50417 0.00000 -2574.05473 0.00000 DYNA PRESS> 0.00000 -952.31742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065700 UPDECI: Nonbond update at step 1065720 UPDECI: Nonbond update at step 1065740 UPDECI: Nonbond update at step 1065760 UPDECI: Nonbond update at step 1065780 DYNA> 1065800 2131.60000 -3763.80524 2047.36814 -5811.17338 300.06772 DYNA PROP> 21.09285 -3743.74919 2104.98513 20.05605 935.07393 DYNA INTERN> 661.84948 916.48333 0.00000 379.49429 292.08888 DYNA EXTERN> -1818.73079 -3682.54546 0.00000 -2559.81312 0.00000 DYNA PRESS> 0.00000 -623.38262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1065800 2131.60000 -3763.80524 2047.36814 -5811.17338 300.06772 DYNA PROP> 21.09285 -3746.55631 2104.98513 17.24893 935.07393 DYNA INTERN> 661.84948 916.48333 0.00000 379.49429 292.08888 DYNA EXTERN> -1818.73079 -3682.54546 0.00000 -2559.81312 0.00000 DYNA PRESS> 0.00000 -623.38262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065800 UPDECI: Nonbond update at step 1065820 UPDECI: Nonbond update at step 1065840 UPDECI: Nonbond update at step 1065860 UPDECI: Nonbond update at step 1065880 DYNA> 1065900 2131.80000 -3762.44932 2064.02828 -5826.47760 302.50947 DYNA PROP> 21.31560 -3744.06655 2122.92179 18.38277 1645.00693 DYNA INTERN> 677.20861 909.13592 0.00000 378.86607 292.47128 DYNA EXTERN> -1842.12722 -3681.64895 0.00000 -2560.38332 0.00000 DYNA PRESS> 0.00000 -1096.67128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1065900 UPDECI: Nonbond update at step 1065920 UPDECI: Nonbond update at step 1065940 UPDECI: Nonbond update at step 1065960 UPDECI: Nonbond update at step 1065980 DYNA> 1066000 2132.00000 -3762.46479 2041.18773 -5803.65251 299.16190 DYNA PROP> 21.27740 -3743.35981 2100.06896 19.10498 1410.86824 DYNA INTERN> 663.80925 937.39133 0.00000 384.13127 284.94135 DYNA EXTERN> -1811.57194 -3707.28018 0.00000 -2555.07360 0.00000 DYNA PRESS> 0.00000 -940.57883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2132.00000 -3763.44111 2038.13872 -5801.57983 298.71503 AVER PROP> 21.24852 -3743.99350 2096.47451 19.44760 2155.81233 AVER INTERN> 668.20376 939.85625 0.00000 371.95732 298.58859 AVER EXTERN> -1834.50186 -3682.46346 0.00000 -2563.22042 0.00000 AVER PRESS> 0.00000 -1437.20822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2132.00000 1.15165 24.45615 25.10286 3.58436 FLUC PROP> 0.22034 0.42607 23.81878 1.18871 685.54554 FLUC INTERN> 17.56870 20.91661 0.00000 9.45933 11.84566 FLUC EXTERN> 23.08446 23.26398 0.00000 6.43867 0.00000 FLUC PRESS> 0.00000 457.03036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.27708001E-04 8.27708001E-04 E AT STEP 0 : -3744.4078 -3744.4078 CORR. COEFFICIENT : 0.56079320 0.56079320 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1066000 2132.00000 -3762.46479 2041.18773 -5803.65251 299.16190 DYNA PROP> 21.27740 -3740.21970 2100.06896 22.24509 1410.86824 DYNA INTERN> 663.80925 937.39133 0.00000 384.13127 284.94135 DYNA EXTERN> -1811.57194 -3707.28018 0.00000 -2555.07360 0.00000 DYNA PRESS> 0.00000 -940.57883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066000 UPDECI: Nonbond update at step 1066020 UPDECI: Nonbond update at step 1066040 UPDECI: Nonbond update at step 1066060 UPDECI: Nonbond update at step 1066080 DYNA> 1066100 2132.20000 -3763.07734 2062.93030 -5826.00764 302.34855 DYNA PROP> 21.12143 -3742.66336 2120.41874 20.41398 2590.72687 DYNA INTERN> 672.96584 926.64432 0.00000 388.66395 291.31880 DYNA EXTERN> -1848.95112 -3699.13092 0.00000 -2557.51852 0.00000 DYNA PRESS> 0.00000 -1727.15124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066100 UPDECI: Nonbond update at step 1066120 UPDECI: Nonbond update at step 1066140 UPDECI: Nonbond update at step 1066160 UPDECI: Nonbond update at step 1066180 DYNA> 1066200 2132.40000 -3762.03424 2018.78464 -5780.81887 295.87845 DYNA PROP> 21.40084 -3742.99545 2077.48085 19.03879 1526.67940 DYNA INTERN> 653.42028 945.55237 0.00000 367.35872 317.65201 DYNA EXTERN> -1785.97463 -3717.09511 0.00000 -2561.73251 0.00000 DYNA PRESS> 0.00000 -1017.78627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1066200 2132.40000 -3762.03424 2018.78464 -5780.81887 295.87845 DYNA PROP> 21.40084 -3741.24208 2077.48085 20.79216 1526.67940 DYNA INTERN> 653.42028 945.55237 0.00000 367.35872 317.65201 DYNA EXTERN> -1785.97463 -3717.09511 0.00000 -2561.73251 0.00000 DYNA PRESS> 0.00000 -1017.78627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066200 UPDECI: Nonbond update at step 1066220 UPDECI: Nonbond update at step 1066240 UPDECI: Nonbond update at step 1066260 UPDECI: Nonbond update at step 1066280 DYNA> 1066300 2132.60000 -3763.17797 2055.53570 -5818.71367 301.26478 DYNA PROP> 21.45654 -3744.17098 2114.45154 19.00699 2399.61009 DYNA INTERN> 699.58288 891.33745 0.00000 401.50418 293.54770 DYNA EXTERN> -1855.44678 -3670.35541 0.00000 -2578.88369 0.00000 DYNA PRESS> 0.00000 -1599.74006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066300 UPDECI: Nonbond update at step 1066320 UPDECI: Nonbond update at step 1066340 UPDECI: Nonbond update at step 1066360 UPDECI: Nonbond update at step 1066380 DYNA> 1066400 2132.80000 -3764.57875 2001.49545 -5766.07420 293.34450 DYNA PROP> 21.02204 -3743.81492 2058.87038 20.76384 2204.92280 DYNA INTERN> 659.61546 959.99664 0.00000 394.42878 318.05355 DYNA EXTERN> -1819.54686 -3702.15320 0.00000 -2576.46857 0.00000 DYNA PRESS> 0.00000 -1469.94853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1066400 2132.80000 -3764.57875 2001.49545 -5766.07420 293.34450 DYNA PROP> 21.02204 -3737.18499 2058.87038 27.39376 2204.92280 DYNA INTERN> 659.61546 959.99664 0.00000 394.42878 318.05355 DYNA EXTERN> -1819.54686 -3702.15320 0.00000 -2576.46857 0.00000 DYNA PRESS> 0.00000 -1469.94853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066400 UPDECI: Nonbond update at step 1066420 UPDECI: Nonbond update at step 1066440 UPDECI: Nonbond update at step 1066460 UPDECI: Nonbond update at step 1066480 DYNA> 1066500 2133.00000 -3764.42919 2035.96549 -5800.39468 298.39652 DYNA PROP> 21.11135 -3744.98766 2094.54490 19.44153 1364.93312 DYNA INTERN> 660.95631 954.49747 0.00000 367.81338 304.87362 DYNA EXTERN> -1794.27143 -3714.14084 0.00000 -2580.12319 0.00000 DYNA PRESS> 0.00000 -909.95541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066500 UPDECI: Nonbond update at step 1066520 UPDECI: Nonbond update at step 1066540 UPDECI: Nonbond update at step 1066560 UPDECI: Nonbond update at step 1066580 DYNA> 1066600 2133.20000 -3764.74580 2009.28799 -5774.03379 294.48659 DYNA PROP> 21.13590 -3745.36001 2067.53046 19.38579 972.69804 DYNA INTERN> 648.60255 938.85409 0.00000 377.37537 324.26670 DYNA EXTERN> -1760.83465 -3712.55595 0.00000 -2589.74190 0.00000 DYNA PRESS> 0.00000 -648.46536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1066600 2133.20000 -3764.74580 2009.28799 -5774.03379 294.48659 DYNA PROP> 21.13590 -3749.49586 2067.53046 15.24994 972.69804 DYNA INTERN> 648.60255 938.85409 0.00000 377.37537 324.26670 DYNA EXTERN> -1760.83465 -3712.55595 0.00000 -2589.74190 0.00000 DYNA PRESS> 0.00000 -648.46536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066600 UPDECI: Nonbond update at step 1066620 UPDECI: Nonbond update at step 1066640 UPDECI: Nonbond update at step 1066660 UPDECI: Nonbond update at step 1066680 DYNA> 1066700 2133.40000 -3765.21025 2010.77791 -5775.98816 294.70496 DYNA PROP> 21.39545 -3745.70677 2069.04914 19.50348 2225.78569 DYNA INTERN> 672.92347 928.38167 0.00000 392.61582 326.87394 DYNA EXTERN> -1820.56535 -3684.31202 0.00000 -2591.90570 0.00000 DYNA PRESS> 0.00000 -1483.85713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066700 UPDECI: Nonbond update at step 1066720 UPDECI: Nonbond update at step 1066740 UPDECI: Nonbond update at step 1066760 UPDECI: Nonbond update at step 1066780 DYNA> 1066800 2133.60000 -3765.20912 2014.75238 -5779.96150 295.28747 DYNA PROP> 21.10838 -3745.32857 2072.54910 19.88055 1372.92978 DYNA INTERN> 642.59979 947.55452 0.00000 381.35598 321.75212 DYNA EXTERN> -1773.43705 -3708.12239 0.00000 -2591.66447 0.00000 DYNA PRESS> 0.00000 -915.28652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1066800 2133.60000 -3765.20912 2014.75238 -5779.96150 295.28747 DYNA PROP> 21.10838 -3744.89015 2072.54910 20.31896 1372.92978 DYNA INTERN> 642.59979 947.55452 0.00000 381.35598 321.75212 DYNA EXTERN> -1773.43705 -3708.12239 0.00000 -2591.66447 0.00000 DYNA PRESS> 0.00000 -915.28652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066800 UPDECI: Nonbond update at step 1066820 UPDECI: Nonbond update at step 1066840 UPDECI: Nonbond update at step 1066860 UPDECI: Nonbond update at step 1066880 DYNA> 1066900 2133.80000 -3762.65022 1993.21212 -5755.86233 292.13047 DYNA PROP> 21.75535 -3745.11529 2053.59159 17.53492 2660.51218 DYNA INTERN> 707.87153 928.45074 0.00000 376.34331 309.15657 DYNA EXTERN> -1789.87171 -3692.79609 0.00000 -2595.01669 0.00000 DYNA PRESS> 0.00000 -1773.67478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1066900 UPDECI: Nonbond update at step 1066920 UPDECI: Nonbond update at step 1066940 UPDECI: Nonbond update at step 1066960 UPDECI: Nonbond update at step 1066980 DYNA> 1067000 2134.00000 -3764.40715 2008.03310 -5772.44025 294.30267 DYNA PROP> 21.46264 -3744.75161 2067.06344 19.65554 1988.72193 DYNA INTERN> 680.40501 939.55047 0.00000 357.51741 329.10238 DYNA EXTERN> -1803.91278 -3681.49257 0.00000 -2593.61016 0.00000 DYNA PRESS> 0.00000 -1325.81462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2134.00000 -3763.82864 2034.27228 -5798.10093 298.14836 AVER PROP> 21.27155 -3744.37239 2092.64286 19.45626 2071.82082 AVER INTERN> 666.83013 932.76791 0.00000 378.21918 306.49937 AVER EXTERN> -1805.43251 -3696.58733 0.00000 -2580.39769 0.00000 AVER PRESS> 0.00000 -1381.21388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2134.00000 1.53312 25.86698 26.40513 3.79113 FLUC PROP> 0.24214 1.05964 25.17570 1.23405 780.87015 FLUC INTERN> 18.43151 19.49650 0.00000 11.96001 11.70602 FLUC EXTERN> 22.26355 15.99839 0.00000 15.59486 0.00000 FLUC PRESS> 0.00000 520.58010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.00183292E-03 -3.00183292E-03 E AT STEP 0 : -3742.8700 -3742.8700 CORR. COEFFICIENT : -0.81777802 -0.81777802 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1067000 2134.00000 -3764.40715 2008.03310 -5772.44025 294.30267 DYNA PROP> 21.46264 -3745.70406 2067.06344 18.70309 1988.72193 DYNA INTERN> 680.40501 939.55047 0.00000 357.51741 329.10238 DYNA EXTERN> -1803.91278 -3681.49257 0.00000 -2593.61016 0.00000 DYNA PRESS> 0.00000 -1325.81462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067000 UPDECI: Nonbond update at step 1067020 UPDECI: Nonbond update at step 1067040 UPDECI: Nonbond update at step 1067060 UPDECI: Nonbond update at step 1067080 DYNA> 1067100 2134.20000 -3763.53345 2056.07639 -5819.60984 301.34402 DYNA PROP> 21.68672 -3743.86726 2115.17581 19.66619 2249.79520 DYNA INTERN> 675.77358 932.50914 0.00000 380.66092 303.36737 DYNA EXTERN> -1838.59996 -3694.07738 0.00000 -2579.24351 0.00000 DYNA PRESS> 0.00000 -1499.86347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067100 UPDECI: Nonbond update at step 1067120 UPDECI: Nonbond update at step 1067140 UPDECI: Nonbond update at step 1067160 UPDECI: Nonbond update at step 1067180 DYNA> 1067200 2134.40000 -3764.08387 2043.39119 -5807.47505 299.48485 DYNA PROP> 21.35178 -3743.08176 2101.01984 21.00211 2072.74512 DYNA INTERN> 674.44803 914.34965 0.00000 383.66731 305.65816 DYNA EXTERN> -1812.70372 -3703.49723 0.00000 -2569.39725 0.00000 DYNA PRESS> 0.00000 -1381.83008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1067200 2134.40000 -3764.08387 2043.39119 -5807.47505 299.48485 DYNA PROP> 21.35178 -3748.67618 2101.01984 15.40769 2072.74512 DYNA INTERN> 674.44803 914.34965 0.00000 383.66731 305.65816 DYNA EXTERN> -1812.70372 -3703.49723 0.00000 -2569.39725 0.00000 DYNA PRESS> 0.00000 -1381.83008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067200 UPDECI: Nonbond update at step 1067220 UPDECI: Nonbond update at step 1067240 UPDECI: Nonbond update at step 1067260 UPDECI: Nonbond update at step 1067280 DYNA> 1067300 2134.60000 -3760.59972 2021.48117 -5782.08089 296.27366 DYNA PROP> 21.71762 -3742.07362 2081.70948 18.52610 1785.62070 DYNA INTERN> 694.93316 961.84758 0.00000 369.47136 311.08285 DYNA EXTERN> -1826.80626 -3726.93020 0.00000 -2565.67939 0.00000 DYNA PRESS> 0.00000 -1190.41380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067300 UPDECI: Nonbond update at step 1067320 UPDECI: Nonbond update at step 1067340 UPDECI: Nonbond update at step 1067360 UPDECI: Nonbond update at step 1067380 DYNA> 1067400 2134.80000 -3759.68548 2046.75154 -5806.43703 299.97735 DYNA PROP> 21.63742 -3741.54317 2107.13403 18.14231 1418.01605 DYNA INTERN> 689.84485 929.43530 0.00000 384.16139 311.10726 DYNA EXTERN> -1856.38639 -3693.84799 0.00000 -2570.75145 0.00000 DYNA PRESS> 0.00000 -945.34404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1067400 2134.80000 -3759.68548 2046.75154 -5806.43703 299.97735 DYNA PROP> 21.63742 -3740.41018 2107.13403 19.27531 1418.01605 DYNA INTERN> 689.84485 929.43530 0.00000 384.16139 311.10726 DYNA EXTERN> -1856.38639 -3693.84799 0.00000 -2570.75145 0.00000 DYNA PRESS> 0.00000 -945.34404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067400 UPDECI: Nonbond update at step 1067420 UPDECI: Nonbond update at step 1067440 UPDECI: Nonbond update at step 1067460 UPDECI: Nonbond update at step 1067480 DYNA> 1067500 2135.00000 -3761.35218 2077.25250 -5838.60467 304.44765 DYNA PROP> 21.45750 -3740.90180 2135.66642 20.45037 1901.34530 DYNA INTERN> 695.22377 931.60563 0.00000 386.83102 280.53621 DYNA EXTERN> -1843.72621 -3725.31976 0.00000 -2563.75533 0.00000 DYNA PRESS> 0.00000 -1267.56353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067500 UPDECI: Nonbond update at step 1067520 UPDECI: Nonbond update at step 1067540 UPDECI: Nonbond update at step 1067560 UPDECI: Nonbond update at step 1067580 DYNA> 1067600 2135.20000 -3758.90766 2055.04495 -5813.95262 301.19285 DYNA PROP> 21.80024 -3740.37936 2114.85844 18.52831 1095.23131 DYNA INTERN> 704.17266 906.92860 0.00000 380.82663 310.89967 DYNA EXTERN> -1848.53621 -3713.16218 0.00000 -2555.08179 0.00000 DYNA PRESS> 0.00000 -730.15421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1067600 2135.20000 -3758.90766 2055.04495 -5813.95262 301.19285 DYNA PROP> 21.80024 -3746.29079 2114.85844 12.61687 1095.23131 DYNA INTERN> 704.17266 906.92860 0.00000 380.82663 310.89967 DYNA EXTERN> -1848.53621 -3713.16218 0.00000 -2555.08179 0.00000 DYNA PRESS> 0.00000 -730.15421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067600 UPDECI: Nonbond update at step 1067620 UPDECI: Nonbond update at step 1067640 UPDECI: Nonbond update at step 1067660 UPDECI: Nonbond update at step 1067680 DYNA> 1067700 2135.40000 -3760.29125 2032.35203 -5792.64329 297.86692 DYNA PROP> 21.46308 -3740.16232 2091.79835 20.12894 1556.07654 DYNA INTERN> 668.80552 931.05522 0.00000 389.40516 304.44983 DYNA EXTERN> -1830.18812 -3713.80962 0.00000 -2542.36129 0.00000 DYNA PRESS> 0.00000 -1037.38436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067700 UPDECI: Nonbond update at step 1067720 UPDECI: Nonbond update at step 1067740 UPDECI: Nonbond update at step 1067760 UPDECI: Nonbond update at step 1067780 DYNA> 1067800 2135.60000 -3760.41834 2079.51512 -5839.93346 304.77927 DYNA PROP> 21.53540 -3740.14898 2138.53095 20.26936 1391.44451 DYNA INTERN> 674.75474 945.88029 0.00000 363.77214 293.59804 DYNA EXTERN> -1852.59896 -3719.41016 0.00000 -2545.92954 0.00000 DYNA PRESS> 0.00000 -927.62967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1067800 2135.60000 -3760.41834 2079.51512 -5839.93346 304.77927 DYNA PROP> 21.53540 -3742.01007 2138.53095 18.40827 1391.44451 DYNA INTERN> 674.75474 945.88029 0.00000 363.77214 293.59804 DYNA EXTERN> -1852.59896 -3719.41016 0.00000 -2545.92954 0.00000 DYNA PRESS> 0.00000 -927.62967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067800 UPDECI: Nonbond update at step 1067820 UPDECI: Nonbond update at step 1067840 UPDECI: Nonbond update at step 1067860 UPDECI: Nonbond update at step 1067880 DYNA> 1067900 2135.80000 -3760.16443 2046.64480 -5806.80923 299.96171 DYNA PROP> 21.33932 -3739.35942 2105.31497 20.80500 2829.88689 DYNA INTERN> 679.56090 945.19798 0.00000 363.26567 311.77542 DYNA EXTERN> -1850.71402 -3713.98875 0.00000 -2541.90643 0.00000 DYNA PRESS> 0.00000 -1886.59126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1067900 UPDECI: Nonbond update at step 1067920 UPDECI: Nonbond update at step 1067940 UPDECI: Nonbond update at step 1067960 UPDECI: Nonbond update at step 1067980 DYNA> 1068000 2136.00000 -3760.19688 2061.38466 -5821.58154 302.12202 DYNA PROP> 21.33828 -3739.08348 2119.46326 21.11340 1929.37673 DYNA INTERN> 670.34994 915.45334 0.00000 398.25879 313.03032 DYNA EXTERN> -1876.10838 -3707.97164 0.00000 -2534.59391 0.00000 DYNA PRESS> 0.00000 -1286.25115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2136.00000 -3761.02533 2051.91033 -5812.93566 300.73343 AVER PROP> 21.50458 -3741.30542 2111.07215 19.71990 2138.25389 AVER INTERN> 680.76522 934.45850 0.00000 373.26799 303.34940 AVER EXTERN> -1842.32292 -3701.05518 0.00000 -2561.39867 0.00000 AVER PRESS> 0.00000 -1425.50259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2136.00000 1.83280 23.02644 23.56662 3.37482 FLUC PROP> 0.21622 1.56819 22.37876 1.12798 608.20302 FLUC INTERN> 16.83744 18.52713 0.00000 8.98394 11.39403 FLUC EXTERN> 21.06168 18.30898 0.00000 15.83778 0.00000 FLUC PRESS> 0.00000 405.46868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.25813335E-03 5.25813335E-03 E AT STEP 0 : -3743.9371 -3743.9371 CORR. COEFFICIENT : 0.96792371 0.96792371 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1068000 2136.00000 -3760.19688 2061.38466 -5821.58154 302.12202 DYNA PROP> 21.33828 -3740.66438 2119.46326 19.53250 1929.37673 DYNA INTERN> 670.34994 915.45334 0.00000 398.25879 313.03032 DYNA EXTERN> -1876.10838 -3707.97164 0.00000 -2534.59391 0.00000 DYNA PRESS> 0.00000 -1286.25115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068000 UPDECI: Nonbond update at step 1068020 UPDECI: Nonbond update at step 1068040 UPDECI: Nonbond update at step 1068060 UPDECI: Nonbond update at step 1068080 DYNA> 1068100 2136.20000 -3760.54539 2060.83328 -5821.37867 302.04121 DYNA PROP> 21.33435 -3740.20100 2119.50958 20.34439 2779.39659 DYNA INTERN> 657.78913 939.94692 0.00000 383.20757 307.42590 DYNA EXTERN> -1862.16597 -3709.82508 0.00000 -2537.75714 0.00000 DYNA PRESS> 0.00000 -1852.93106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068100 UPDECI: Nonbond update at step 1068120 UPDECI: Nonbond update at step 1068140 UPDECI: Nonbond update at step 1068160 UPDECI: Nonbond update at step 1068180 DYNA> 1068200 2136.40000 -3759.36437 2024.54103 -5783.90540 296.72212 DYNA PROP> 21.73948 -3740.60785 2084.64400 18.75652 1059.73816 DYNA INTERN> 692.33889 951.21238 0.00000 353.51014 301.68145 DYNA EXTERN> -1824.42497 -3710.93177 0.00000 -2547.29152 0.00000 DYNA PRESS> 0.00000 -706.49210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1068200 2136.40000 -3759.36437 2024.54103 -5783.90540 296.72212 DYNA PROP> 21.73948 -3740.85755 2084.64400 18.50682 1059.73816 DYNA INTERN> 692.33889 951.21238 0.00000 353.51014 301.68145 DYNA EXTERN> -1824.42497 -3710.93177 0.00000 -2547.29152 0.00000 DYNA PRESS> 0.00000 -706.49210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068200 UPDECI: Nonbond update at step 1068220 UPDECI: Nonbond update at step 1068240 UPDECI: Nonbond update at step 1068260 UPDECI: Nonbond update at step 1068280 DYNA> 1068300 2136.60000 -3759.09849 2006.51125 -5765.60974 294.07963 DYNA PROP> 21.68627 -3741.32627 2066.96790 17.77222 2818.60735 DYNA INTERN> 680.29166 957.20515 0.00000 359.70526 350.99097 DYNA EXTERN> -1828.66948 -3708.96826 0.00000 -2576.16504 0.00000 DYNA PRESS> 0.00000 -1879.07157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068300 UPDECI: Nonbond update at step 1068320 UPDECI: Nonbond update at step 1068340 UPDECI: Nonbond update at step 1068360 UPDECI: Nonbond update at step 1068380 DYNA> 1068400 2136.80000 -3762.20237 2060.06209 -5822.26446 301.92818 DYNA PROP> 21.29778 -3741.32554 2117.84798 20.87683 2006.92897 DYNA INTERN> 655.74729 948.05427 0.00000 405.31565 310.61531 DYNA EXTERN> -1831.37549 -3737.61023 0.00000 -2573.01126 0.00000 DYNA PRESS> 0.00000 -1337.95265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1068400 2136.80000 -3762.20237 2060.06209 -5822.26446 301.92818 DYNA PROP> 21.29778 -3737.27633 2117.84798 24.92605 2006.92897 DYNA INTERN> 655.74729 948.05427 0.00000 405.31565 310.61531 DYNA EXTERN> -1831.37549 -3737.61023 0.00000 -2573.01126 0.00000 DYNA PRESS> 0.00000 -1337.95265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068400 UPDECI: Nonbond update at step 1068420 UPDECI: Nonbond update at step 1068440 UPDECI: Nonbond update at step 1068460 UPDECI: Nonbond update at step 1068480 DYNA> 1068500 2137.00000 -3760.85201 2029.68166 -5790.53367 297.47554 DYNA PROP> 21.51205 -3740.86225 2088.60025 19.98976 1830.39539 DYNA INTERN> 698.29819 948.08589 0.00000 367.96863 308.56775 DYNA EXTERN> -1846.48562 -3690.40593 0.00000 -2576.56259 0.00000 DYNA PRESS> 0.00000 -1220.26359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068500 UPDECI: Nonbond update at step 1068520 UPDECI: Nonbond update at step 1068540 UPDECI: Nonbond update at step 1068560 UPDECI: Nonbond update at step 1068580 DYNA> 1068600 2137.20000 -3761.55337 2036.27485 -5797.82822 298.44186 DYNA PROP> 21.38939 -3741.32785 2094.96736 20.22553 2386.53390 DYNA INTERN> 692.93089 918.04792 0.00000 360.79275 297.07381 DYNA EXTERN> -1818.84005 -3679.76485 0.00000 -2568.06870 0.00000 DYNA PRESS> 0.00000 -1591.02260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1068600 2137.20000 -3761.55337 2036.27485 -5797.82822 298.44186 DYNA PROP> 21.38939 -3740.98332 2094.96736 20.57005 2386.53390 DYNA INTERN> 692.93089 918.04792 0.00000 360.79275 297.07381 DYNA EXTERN> -1818.84005 -3679.76485 0.00000 -2568.06870 0.00000 DYNA PRESS> 0.00000 -1591.02260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068600 UPDECI: Nonbond update at step 1068620 UPDECI: Nonbond update at step 1068640 UPDECI: Nonbond update at step 1068660 UPDECI: Nonbond update at step 1068680 DYNA> 1068700 2137.40000 -3761.63338 2045.40434 -5807.03772 299.77990 DYNA PROP> 21.23920 -3741.11626 2103.77759 20.51712 1876.55743 DYNA INTERN> 671.49150 935.72692 0.00000 368.25951 306.74319 DYNA EXTERN> -1828.61210 -3698.65662 0.00000 -2561.99011 0.00000 DYNA PRESS> 0.00000 -1251.03829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068700 UPDECI: Nonbond update at step 1068720 UPDECI: Nonbond update at step 1068740 UPDECI: Nonbond update at step 1068760 UPDECI: Nonbond update at step 1068780 DYNA> 1068800 2137.60000 -3760.13539 1994.23649 -5754.37188 292.28060 DYNA PROP> 21.61714 -3741.17984 2054.26918 18.95554 1778.92780 DYNA INTERN> 672.91549 939.64447 0.00000 391.54429 315.75346 DYNA EXTERN> -1804.20277 -3694.97752 0.00000 -2575.04930 0.00000 DYNA PRESS> 0.00000 -1185.95187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1068800 2137.60000 -3760.13539 1994.23649 -5754.37188 292.28060 DYNA PROP> 21.61714 -3734.29924 2054.26918 25.83615 1778.92780 DYNA INTERN> 672.91549 939.64447 0.00000 391.54429 315.75346 DYNA EXTERN> -1804.20277 -3694.97752 0.00000 -2575.04930 0.00000 DYNA PRESS> 0.00000 -1185.95187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068800 UPDECI: Nonbond update at step 1068820 UPDECI: Nonbond update at step 1068840 UPDECI: Nonbond update at step 1068860 UPDECI: Nonbond update at step 1068880 DYNA> 1068900 2137.80000 -3761.63967 2082.01662 -5843.65628 305.14589 DYNA PROP> 20.89015 -3739.73566 2138.66193 21.90400 1612.14301 DYNA INTERN> 643.66842 900.65274 0.00000 361.44257 318.29237 DYNA EXTERN> -1818.49394 -3693.51265 0.00000 -2555.70579 0.00000 DYNA PRESS> 0.00000 -1074.76200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1068900 UPDECI: Nonbond update at step 1068920 UPDECI: Nonbond update at step 1068940 UPDECI: Nonbond update at step 1068960 UPDECI: Nonbond update at step 1068980 DYNA> 1069000 2138.00000 -3760.15927 2069.20057 -5829.35984 303.26754 DYNA PROP> 21.47435 -3740.79632 2128.40760 19.36294 2686.67889 DYNA INTERN> 660.69778 899.41467 0.00000 371.09329 320.85967 DYNA EXTERN> -1826.62184 -3681.23288 0.00000 -2573.57053 0.00000 DYNA PRESS> 0.00000 -1791.11926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2138.00000 -3760.49130 2048.36661 -5808.85791 300.21406 AVER PROP> 21.49056 -3740.78745 2107.48839 19.70385 2068.45404 AVER INTERN> 676.94082 927.43895 0.00000 370.40872 309.15628 AVER EXTERN> -1832.43544 -3696.73477 0.00000 -2563.63247 0.00000 AVER PRESS> 0.00000 -1378.96936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2138.00000 1.21766 24.43483 25.05964 3.58123 FLUC PROP> 0.21703 0.59220 23.76682 1.16377 755.94680 FLUC INTERN> 18.25840 19.42618 0.00000 13.98353 11.82150 FLUC EXTERN> 20.32846 20.49424 0.00000 14.03705 0.00000 FLUC PRESS> 0.00000 503.96453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.31101254E-04 -3.31101254E-04 E AT STEP 0 : -3740.6217 -3740.6217 CORR. COEFFICIENT : -0.16139957 -0.16139957 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1069000 2138.00000 -3760.15927 2069.20057 -5829.35984 303.26754 DYNA PROP> 21.47435 -3749.31014 2128.40760 10.84912 2686.67889 DYNA INTERN> 660.69778 899.41467 0.00000 371.09329 320.85967 DYNA EXTERN> -1826.62184 -3681.23288 0.00000 -2573.57053 0.00000 DYNA PRESS> 0.00000 -1791.11926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069000 UPDECI: Nonbond update at step 1069020 UPDECI: Nonbond update at step 1069040 UPDECI: Nonbond update at step 1069060 UPDECI: Nonbond update at step 1069080 DYNA> 1069100 2138.20000 -3760.20912 2021.96750 -5782.17661 296.34493 DYNA PROP> 21.64075 -3740.94117 2081.91767 19.26795 2132.28646 DYNA INTERN> 685.47581 926.91022 0.00000 350.66833 318.47151 DYNA EXTERN> -1801.27213 -3683.40173 0.00000 -2579.02861 0.00000 DYNA PRESS> 0.00000 -1421.52430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069100 UPDECI: Nonbond update at step 1069120 UPDECI: Nonbond update at step 1069140 UPDECI: Nonbond update at step 1069160 UPDECI: Nonbond update at step 1069180 DYNA> 1069200 2138.40000 -3759.46185 1991.43829 -5750.90014 291.87049 DYNA PROP> 21.79595 -3740.51259 2051.82081 18.94926 1882.03079 DYNA INTERN> 694.96831 954.57743 0.00000 346.10775 316.36191 DYNA EXTERN> -1811.81578 -3693.84067 0.00000 -2557.25910 0.00000 DYNA PRESS> 0.00000 -1254.68719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1069200 2138.40000 -3759.46185 1991.43829 -5750.90014 291.87049 DYNA PROP> 21.79595 -3745.66940 2051.82081 13.79245 1882.03079 DYNA INTERN> 694.96831 954.57743 0.00000 346.10775 316.36191 DYNA EXTERN> -1811.81578 -3693.84067 0.00000 -2557.25910 0.00000 DYNA PRESS> 0.00000 -1254.68719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069200 UPDECI: Nonbond update at step 1069220 UPDECI: Nonbond update at step 1069240 UPDECI: Nonbond update at step 1069260 UPDECI: Nonbond update at step 1069280 DYNA> 1069300 2138.60000 -3760.36623 2047.02846 -5807.39469 300.01794 DYNA PROP> 21.36969 -3739.94510 2106.14621 20.42113 2392.33069 DYNA INTERN> 652.54946 947.18767 0.00000 372.25882 281.66205 DYNA EXTERN> -1834.42147 -3656.96226 0.00000 -2569.66896 0.00000 DYNA PRESS> 0.00000 -1594.88713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069300 UPDECI: Nonbond update at step 1069320 UPDECI: Nonbond update at step 1069340 UPDECI: Nonbond update at step 1069360 UPDECI: Nonbond update at step 1069380 DYNA> 1069400 2138.80000 -3758.98148 2043.21185 -5802.19334 299.45856 DYNA PROP> 21.63812 -3739.74959 2102.70098 19.23190 2264.56026 DYNA INTERN> 683.45227 891.76613 0.00000 357.22055 314.41281 DYNA EXTERN> -1804.83510 -3675.36676 0.00000 -2568.84324 0.00000 DYNA PRESS> 0.00000 -1509.70684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1069400 2138.80000 -3758.98148 2043.21185 -5802.19334 299.45856 DYNA PROP> 21.63812 -3739.39863 2102.70098 19.58286 2264.56026 DYNA INTERN> 683.45227 891.76613 0.00000 357.22055 314.41281 DYNA EXTERN> -1804.83510 -3675.36676 0.00000 -2568.84324 0.00000 DYNA PRESS> 0.00000 -1509.70684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069400 UPDECI: Nonbond update at step 1069420 UPDECI: Nonbond update at step 1069440 UPDECI: Nonbond update at step 1069460 UPDECI: Nonbond update at step 1069480 DYNA> 1069500 2139.00000 -3760.30317 2057.46497 -5817.76814 301.54754 DYNA PROP> 21.51794 -3740.60614 2116.84113 19.69702 1852.40939 DYNA INTERN> 679.91643 924.75504 0.00000 372.09555 298.17885 DYNA EXTERN> -1842.70754 -3671.43562 0.00000 -2578.57086 0.00000 DYNA PRESS> 0.00000 -1234.93960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069500 UPDECI: Nonbond update at step 1069520 UPDECI: Nonbond update at step 1069540 UPDECI: Nonbond update at step 1069560 UPDECI: Nonbond update at step 1069580 DYNA> 1069600 2139.20000 -3759.76746 2056.90764 -5816.67511 301.46585 DYNA PROP> 21.63310 -3740.30591 2116.52073 19.46156 1240.53163 DYNA INTERN> 657.66003 927.09842 0.00000 366.99558 315.61159 DYNA EXTERN> -1827.68850 -3689.56334 0.00000 -2566.78888 0.00000 DYNA PRESS> 0.00000 -827.02109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1069600 2139.20000 -3759.76746 2056.90764 -5816.67511 301.46585 DYNA PROP> 21.63310 -3738.73328 2116.52073 21.03418 1240.53163 DYNA INTERN> 657.66003 927.09842 0.00000 366.99558 315.61159 DYNA EXTERN> -1827.68850 -3689.56334 0.00000 -2566.78888 0.00000 DYNA PRESS> 0.00000 -827.02109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069600 UPDECI: Nonbond update at step 1069620 UPDECI: Nonbond update at step 1069640 UPDECI: Nonbond update at step 1069660 UPDECI: Nonbond update at step 1069680 DYNA> 1069700 2139.40000 -3759.66511 2086.65018 -5846.31529 305.82500 DYNA PROP> 21.41292 -3739.66449 2145.19315 20.00062 2047.61208 DYNA INTERN> 653.58630 925.54364 0.00000 362.34680 292.74446 DYNA EXTERN> -1818.23339 -3692.90635 0.00000 -2569.39674 0.00000 DYNA PRESS> 0.00000 -1365.07472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069700 UPDECI: Nonbond update at step 1069720 UPDECI: Nonbond update at step 1069740 UPDECI: Nonbond update at step 1069760 UPDECI: Nonbond update at step 1069780 DYNA> 1069800 2139.60000 -3759.99494 2065.10081 -5825.09575 302.66667 DYNA PROP> 21.19688 -3739.44167 2123.35042 20.55327 2175.55040 DYNA INTERN> 654.13051 959.62520 0.00000 344.42899 328.32256 DYNA EXTERN> -1850.85695 -3698.50183 0.00000 -2562.24422 0.00000 DYNA PRESS> 0.00000 -1450.36693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1069800 2139.60000 -3759.99494 2065.10081 -5825.09575 302.66667 DYNA PROP> 21.19688 -3739.89383 2123.35042 20.10112 2175.55040 DYNA INTERN> 654.13051 959.62520 0.00000 344.42899 328.32256 DYNA EXTERN> -1850.85695 -3698.50183 0.00000 -2562.24422 0.00000 DYNA PRESS> 0.00000 -1450.36693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069800 UPDECI: Nonbond update at step 1069820 UPDECI: Nonbond update at step 1069840 UPDECI: Nonbond update at step 1069860 UPDECI: Nonbond update at step 1069880 DYNA> 1069900 2139.80000 -3755.69944 1982.58090 -5738.28034 290.57233 DYNA PROP> 22.12288 -3739.53798 2044.92173 16.16146 2865.17856 DYNA INTERN> 716.73291 960.34468 0.00000 396.90861 307.39456 DYNA EXTERN> -1851.30560 -3681.58516 0.00000 -2586.77034 0.00000 DYNA PRESS> 0.00000 -1910.11904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1069900 UPDECI: Nonbond update at step 1069920 UPDECI: Nonbond update at step 1069940 UPDECI: Nonbond update at step 1069960 UPDECI: Nonbond update at step 1069980 DYNA> 1070000 2140.00000 -3757.38553 1998.08953 -5755.47506 292.84532 DYNA PROP> 21.74358 -3739.74699 2058.71245 17.63854 2516.57725 DYNA INTERN> 672.90668 921.57116 0.00000 400.53821 323.66774 DYNA EXTERN> -1833.60766 -3673.30548 0.00000 -2567.24571 0.00000 DYNA PRESS> 0.00000 -1677.71817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2140.00000 -3759.73270 2042.12951 -5801.86221 299.29993 AVER PROP> 21.52078 -3739.99365 2101.34154 19.73905 2146.15882 AVER INTERN> 677.50999 927.00930 0.00000 366.17180 306.09605 AVER EXTERN> -1827.74109 -3679.56885 0.00000 -2571.33942 0.00000 AVER PRESS> 0.00000 -1430.77254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2140.00000 1.21555 24.97335 25.62316 3.66016 FLUC PROP> 0.21801 0.58540 24.35789 1.14361 797.12227 FLUC INTERN> 19.33406 21.66800 0.00000 13.04847 11.73941 FLUC EXTERN> 20.00602 20.38552 0.00000 7.71430 0.00000 FLUC PRESS> 0.00000 531.41485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63980365E-03 1.63980365E-03 E AT STEP 0 : -3740.8144 -3740.8144 CORR. COEFFICIENT : 0.80862425 0.80862425 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1070000 2140.00000 -3757.38553 1998.08953 -5755.47506 292.84532 DYNA PROP> 21.74358 -3736.75484 2058.71245 20.63069 2516.57725 DYNA INTERN> 672.90668 921.57116 0.00000 400.53821 323.66774 DYNA EXTERN> -1833.60766 -3673.30548 0.00000 -2567.24571 0.00000 DYNA PRESS> 0.00000 -1677.71817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070000 UPDECI: Nonbond update at step 1070020 UPDECI: Nonbond update at step 1070040 UPDECI: Nonbond update at step 1070060 UPDECI: Nonbond update at step 1070080 DYNA> 1070100 2140.20000 -3759.64108 2032.55814 -5792.19922 297.89713 DYNA PROP> 21.32752 -3739.16791 2090.97405 20.47317 2451.83087 DYNA INTERN> 676.54677 924.12695 0.00000 374.91452 316.84636 DYNA EXTERN> -1838.06204 -3680.00997 0.00000 -2566.56180 0.00000 DYNA PRESS> 0.00000 -1634.55391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070100 UPDECI: Nonbond update at step 1070120 UPDECI: Nonbond update at step 1070140 UPDECI: Nonbond update at step 1070160 UPDECI: Nonbond update at step 1070180 DYNA> 1070200 2140.40000 -3757.28092 2014.75722 -5772.03814 295.28818 DYNA PROP> 21.68110 -3739.48631 2075.80581 17.79461 3647.33046 DYNA INTERN> 684.41629 945.86322 0.00000 382.13180 317.64558 DYNA EXTERN> -1861.41279 -3671.21591 0.00000 -2569.46634 0.00000 DYNA PRESS> 0.00000 -2431.55364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1070200 2140.40000 -3757.28092 2014.75722 -5772.03814 295.28818 DYNA PROP> 21.68110 -3733.89339 2075.80581 23.38754 3647.33046 DYNA INTERN> 684.41629 945.86322 0.00000 382.13180 317.64558 DYNA EXTERN> -1861.41279 -3671.21591 0.00000 -2569.46634 0.00000 DYNA PRESS> 0.00000 -2431.55364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070200 UPDECI: Nonbond update at step 1070220 UPDECI: Nonbond update at step 1070240 UPDECI: Nonbond update at step 1070260 UPDECI: Nonbond update at step 1070280 DYNA> 1070300 2140.60000 -3759.61251 2047.28001 -5806.89253 300.05480 DYNA PROP> 21.33222 -3739.51714 2105.87726 20.09537 1072.18166 DYNA INTERN> 654.13951 962.00635 0.00000 389.24881 297.78361 DYNA EXTERN> -1831.00430 -3709.42100 0.00000 -2569.64550 0.00000 DYNA PRESS> 0.00000 -714.78777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070300 UPDECI: Nonbond update at step 1070320 UPDECI: Nonbond update at step 1070340 UPDECI: Nonbond update at step 1070360 UPDECI: Nonbond update at step 1070380 DYNA> 1070400 2140.80000 -3759.10816 2042.65346 -5801.76163 299.37672 DYNA PROP> 21.45274 -3739.70176 2102.09194 19.40640 2410.25987 DYNA INTERN> 660.64650 976.26699 0.00000 371.26185 310.98664 DYNA EXTERN> -1856.81316 -3685.58415 0.00000 -2578.52629 0.00000 DYNA PRESS> 0.00000 -1606.83991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1070400 2140.80000 -3759.10816 2042.65346 -5801.76163 299.37672 DYNA PROP> 21.45274 -3739.98598 2102.09194 19.12219 2410.25987 DYNA INTERN> 660.64650 976.26699 0.00000 371.26185 310.98664 DYNA EXTERN> -1856.81316 -3685.58415 0.00000 -2578.52629 0.00000 DYNA PRESS> 0.00000 -1606.83991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070400 UPDECI: Nonbond update at step 1070420 UPDECI: Nonbond update at step 1070440 UPDECI: Nonbond update at step 1070460 UPDECI: Nonbond update at step 1070480 DYNA> 1070500 2141.00000 -3758.74943 2061.69243 -5820.44187 302.16713 DYNA PROP> 21.65356 -3739.31853 2120.82244 19.43090 2614.54404 DYNA INTERN> 677.08987 940.31100 0.00000 362.04021 296.26169 DYNA EXTERN> -1864.84429 -3657.05218 0.00000 -2574.24817 0.00000 DYNA PRESS> 0.00000 -1743.02936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070500 UPDECI: Nonbond update at step 1070520 UPDECI: Nonbond update at step 1070540 UPDECI: Nonbond update at step 1070560 UPDECI: Nonbond update at step 1070580 DYNA> 1070600 2141.20000 -3760.60024 2053.19365 -5813.79389 300.92152 DYNA PROP> 21.16799 -3739.29790 2111.06187 21.30234 1879.64230 DYNA INTERN> 652.91284 957.49681 0.00000 399.52883 280.66278 DYNA EXTERN> -1812.93150 -3719.84512 0.00000 -2571.61854 0.00000 DYNA PRESS> 0.00000 -1253.09487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1070600 2141.20000 -3760.60024 2053.19365 -5813.79389 300.92152 DYNA PROP> 21.16799 -3744.54174 2111.06187 16.05850 1879.64230 DYNA INTERN> 652.91284 957.49681 0.00000 399.52883 280.66278 DYNA EXTERN> -1812.93150 -3719.84512 0.00000 -2571.61854 0.00000 DYNA PRESS> 0.00000 -1253.09487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070600 UPDECI: Nonbond update at step 1070620 UPDECI: Nonbond update at step 1070640 UPDECI: Nonbond update at step 1070660 UPDECI: Nonbond update at step 1070680 DYNA> 1070700 2141.40000 -3760.84990 2089.12191 -5849.97180 306.18726 DYNA PROP> 21.17702 -3739.24673 2146.43941 21.60317 3366.05405 DYNA INTERN> 662.91949 926.31886 0.00000 373.41053 299.34893 DYNA EXTERN> -1831.36270 -3713.67987 0.00000 -2566.92705 0.00000 DYNA PRESS> 0.00000 -2244.03604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070700 UPDECI: Nonbond update at step 1070720 UPDECI: Nonbond update at step 1070740 UPDECI: Nonbond update at step 1070760 UPDECI: Nonbond update at step 1070780 DYNA> 1070800 2141.60000 -3758.19195 2057.91928 -5816.11123 301.61412 DYNA PROP> 21.65386 -3739.80778 2117.95675 18.38417 2223.84799 DYNA INTERN> 700.05920 929.77236 0.00000 379.50863 296.37772 DYNA EXTERN> -1845.02851 -3708.64445 0.00000 -2568.15618 0.00000 DYNA PRESS> 0.00000 -1482.56532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1070800 2141.60000 -3758.19195 2057.91928 -5816.11123 301.61412 DYNA PROP> 21.65386 -3741.21590 2117.95675 16.97605 2223.84799 DYNA INTERN> 700.05920 929.77236 0.00000 379.50863 296.37772 DYNA EXTERN> -1845.02851 -3708.64445 0.00000 -2568.15618 0.00000 DYNA PRESS> 0.00000 -1482.56532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070800 UPDECI: Nonbond update at step 1070820 UPDECI: Nonbond update at step 1070840 UPDECI: Nonbond update at step 1070860 UPDECI: Nonbond update at step 1070880 DYNA> 1070900 2141.80000 -3757.27108 2045.47359 -5802.74466 299.79005 DYNA PROP> 21.50669 -3738.89794 2105.19192 18.37314 1339.08190 DYNA INTERN> 650.11471 951.34114 0.00000 398.69022 306.76190 DYNA EXTERN> -1821.13392 -3726.68513 0.00000 -2561.83359 0.00000 DYNA PRESS> 0.00000 -892.72127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1070900 UPDECI: Nonbond update at step 1070920 UPDECI: Nonbond update at step 1070940 UPDECI: Nonbond update at step 1070960 UPDECI: Nonbond update at step 1070980 DYNA> 1071000 2142.00000 -3759.62067 2071.90947 -5831.53014 303.66456 DYNA PROP> 21.15374 -3738.83875 2129.93909 20.78193 2117.72614 DYNA INTERN> 677.50584 945.53001 0.00000 368.79078 278.43070 DYNA EXTERN> -1854.65491 -3675.73631 0.00000 -2571.39627 0.00000 DYNA PRESS> 0.00000 -1411.81743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2142.00000 -3759.05591 2045.62645 -5804.68236 299.81245 AVER PROP> 21.45635 -3739.36816 2104.68991 19.68775 2053.96506 AVER INTERN> 671.49457 942.64478 0.00000 378.69814 302.96546 AVER EXTERN> -1834.07311 -3699.10721 0.00000 -2567.30500 0.00000 AVER PRESS> 0.00000 -1369.31004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2142.00000 1.04288 26.37439 26.89837 3.86550 FLUC PROP> 0.21074 0.24818 25.80678 1.11409 688.90910 FLUC INTERN> 17.19262 20.97992 0.00000 16.13801 12.01409 FLUC EXTERN> 18.71969 21.25213 0.00000 4.26947 0.00000 FLUC PRESS> 0.00000 459.27273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.55021615E-04 2.55021615E-04 E AT STEP 0 : -3739.4958 -3739.4958 CORR. COEFFICIENT : 0.29662717 0.29662717 VELOCITIES HAVE BEEN SCALED - 0.98929 OLD TEMPERATURE - 303.6646 NEW TEMPERATURE - 297.1967 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755509E-02 54.659246 VELOCITY : 8.35862627E-14 -1.90998042E-15 8.45308709E-05 ANGULAR MOMENTUM : 5.6036477 -5.4583649 -4.11193299E-10 KINETIC ENERGY : 1.01252261E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1071000 2142.00000 -3803.75142 2027.77872 -5831.53014 297.19664 DYNA PROP> 21.15374 -3784.41688 2085.79545 19.33454 2112.06354 DYNA INTERN> 677.50584 945.53001 0.00000 368.79078 278.43070 DYNA EXTERN> -1854.65491 -3675.73631 0.00000 -2571.39627 0.00000 DYNA PRESS> 0.00000 -1408.04236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071000 UPDECI: Nonbond update at step 1071020 UPDECI: Nonbond update at step 1071040 UPDECI: Nonbond update at step 1071060 UPDECI: Nonbond update at step 1071080 DYNA> 1071100 2142.20000 -3803.39447 2047.78468 -5851.17915 300.12877 DYNA PROP> 21.16300 -3783.23310 2105.28489 20.16136 1635.63665 DYNA INTERN> 644.67736 928.88331 0.00000 367.04694 306.90038 DYNA EXTERN> -1838.61944 -3695.54236 0.00000 -2564.52534 0.00000 DYNA PRESS> 0.00000 -1090.42444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071100 UPDECI: Nonbond update at step 1071120 UPDECI: Nonbond update at step 1071140 UPDECI: Nonbond update at step 1071160 UPDECI: Nonbond update at step 1071180 DYNA> 1071200 2142.40000 -3802.11487 2027.21065 -5829.32552 297.11338 DYNA PROP> 21.43889 -3783.27628 2086.15492 18.83859 2552.18178 DYNA INTERN> 668.23248 932.66285 0.00000 380.79572 312.10381 DYNA EXTERN> -1875.94300 -3688.02110 0.00000 -2559.15628 0.00000 DYNA PRESS> 0.00000 -1701.45452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1071200 2142.40000 -3802.11487 2027.21065 -5829.32552 297.11338 DYNA PROP> 21.43889 -3787.38033 2086.15492 14.73453 2552.18178 DYNA INTERN> 668.23248 932.66285 0.00000 380.79572 312.10381 DYNA EXTERN> -1875.94300 -3688.02110 0.00000 -2559.15628 0.00000 DYNA PRESS> 0.00000 -1701.45452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071200 UPDECI: Nonbond update at step 1071220 UPDECI: Nonbond update at step 1071240 UPDECI: Nonbond update at step 1071260 UPDECI: Nonbond update at step 1071280 DYNA> 1071300 2142.60000 -3800.12493 1999.94388 -5800.06881 293.11709 DYNA PROP> 21.50825 -3782.45071 2059.56870 17.67421 2004.57974 DYNA INTERN> 660.41097 944.00869 0.00000 370.72410 304.95340 DYNA EXTERN> -1843.79733 -3679.96497 0.00000 -2556.40367 0.00000 DYNA PRESS> 0.00000 -1336.38650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071300 UPDECI: Nonbond update at step 1071320 UPDECI: Nonbond update at step 1071340 UPDECI: Nonbond update at step 1071360 UPDECI: Nonbond update at step 1071380 DYNA> 1071400 2142.80000 -3802.50244 2094.80605 -5897.30850 307.02035 DYNA PROP> 20.94405 -3781.54687 2150.93442 20.95557 3159.52845 DYNA INTERN> 648.84654 917.14559 0.00000 355.34844 306.22227 DYNA EXTERN> -1853.67135 -3718.00289 0.00000 -2553.19709 0.00000 DYNA PRESS> 0.00000 -2106.35230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1071400 2142.80000 -3802.50244 2094.80605 -5897.30850 307.02035 DYNA PROP> 20.94405 -3783.32584 2150.93442 19.17660 3159.52845 DYNA INTERN> 648.84654 917.14559 0.00000 355.34844 306.22227 DYNA EXTERN> -1853.67135 -3718.00289 0.00000 -2553.19709 0.00000 DYNA PRESS> 0.00000 -2106.35230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071400 UPDECI: Nonbond update at step 1071420 UPDECI: Nonbond update at step 1071440 UPDECI: Nonbond update at step 1071460 UPDECI: Nonbond update at step 1071480 DYNA> 1071500 2143.00000 -3798.18313 2023.46988 -5821.65301 296.56513 DYNA PROP> 21.50670 -3780.73088 2082.96095 17.45225 2985.12093 DYNA INTERN> 704.90476 929.92051 0.00000 367.57861 308.43647 DYNA EXTERN> -1858.90456 -3739.53846 0.00000 -2534.05034 0.00000 DYNA PRESS> 0.00000 -1990.08062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071500 UPDECI: Nonbond update at step 1071520 UPDECI: Nonbond update at step 1071540 UPDECI: Nonbond update at step 1071560 UPDECI: Nonbond update at step 1071580 DYNA> 1071600 2143.20000 -3801.20800 2041.97153 -5843.17953 299.27678 DYNA PROP> 21.17164 -3780.67127 2099.33483 20.53673 2239.81772 DYNA INTERN> 653.57172 966.28915 0.00000 365.04873 292.60491 DYNA EXTERN> -1860.97979 -3733.28110 0.00000 -2526.43316 0.00000 DYNA PRESS> 0.00000 -1493.21181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1071600 2143.20000 -3801.20800 2041.97153 -5843.17953 299.27678 DYNA PROP> 21.17164 -3774.73027 2099.33483 26.47772 2239.81772 DYNA INTERN> 653.57172 966.28915 0.00000 365.04873 292.60491 DYNA EXTERN> -1860.97979 -3733.28110 0.00000 -2526.43316 0.00000 DYNA PRESS> 0.00000 -1493.21181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071600 UPDECI: Nonbond update at step 1071620 UPDECI: Nonbond update at step 1071640 UPDECI: Nonbond update at step 1071660 UPDECI: Nonbond update at step 1071680 DYNA> 1071700 2143.40000 -3800.26399 2020.20532 -5820.46931 296.08666 DYNA PROP> 21.38881 -3781.37972 2078.62844 18.88427 1647.68756 DYNA INTERN> 668.04899 971.42336 0.00000 371.94534 302.89261 DYNA EXTERN> -1867.56146 -3729.68228 0.00000 -2537.53588 0.00000 DYNA PRESS> 0.00000 -1098.45837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071700 UPDECI: Nonbond update at step 1071720 UPDECI: Nonbond update at step 1071740 UPDECI: Nonbond update at step 1071760 UPDECI: Nonbond update at step 1071780 DYNA> 1071800 2143.60000 -3798.68836 2011.48290 -5810.17126 294.80828 DYNA PROP> 21.65221 -3781.12174 2071.30424 17.56662 1629.47457 DYNA INTERN> 692.76486 929.79228 0.00000 382.36539 287.04777 DYNA EXTERN> -1851.72106 -3700.48990 0.00000 -2549.93061 0.00000 DYNA PRESS> 0.00000 -1086.31638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1071800 2143.60000 -3798.68836 2011.48290 -5810.17126 294.80828 DYNA PROP> 21.65221 -3777.65615 2071.30424 21.03221 1629.47457 DYNA INTERN> 692.76486 929.79228 0.00000 382.36539 287.04777 DYNA EXTERN> -1851.72106 -3700.48990 0.00000 -2549.93061 0.00000 DYNA PRESS> 0.00000 -1086.31638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071800 UPDECI: Nonbond update at step 1071820 UPDECI: Nonbond update at step 1071840 UPDECI: Nonbond update at step 1071860 UPDECI: Nonbond update at step 1071880 DYNA> 1071900 2143.80000 -3801.28487 2039.71879 -5841.00366 298.94661 DYNA PROP> 21.33451 -3781.59165 2097.80704 19.69321 1575.93108 DYNA INTERN> 685.14328 933.49908 0.00000 373.14139 273.93462 DYNA EXTERN> -1860.51497 -3693.67341 0.00000 -2552.53364 0.00000 DYNA PRESS> 0.00000 -1050.62072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1071900 UPDECI: Nonbond update at step 1071920 UPDECI: Nonbond update at step 1071940 UPDECI: Nonbond update at step 1071960 UPDECI: Nonbond update at step 1071980 DYNA> 1072000 2144.00000 -3802.08009 2028.98688 -5831.06697 297.37371 DYNA PROP> 21.15048 -3781.70705 2085.94852 20.37304 1619.05936 DYNA INTERN> 644.86503 922.58020 0.00000 391.15642 305.17909 DYNA EXTERN> -1857.38500 -3675.64843 0.00000 -2561.81428 0.00000 DYNA PRESS> 0.00000 -1079.37291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2144.00000 -3801.19665 2032.41422 -5833.61087 297.87603 AVER PROP> 21.29046 -3781.79785 2090.61301 19.39880 2116.37733 AVER INTERN> 669.11034 939.98270 0.00000 371.77393 296.13472 AVER EXTERN> -1855.30657 -3705.22035 0.00000 -2550.08564 0.00000 AVER PRESS> 0.00000 -1410.91822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2144.00000 1.55879 25.99681 26.58129 3.81016 FLUC PROP> 0.23077 1.02381 25.31599 1.24217 625.11643 FLUC INTERN> 18.35375 21.79618 0.00000 12.52138 12.96366 FLUC EXTERN> 18.60931 17.75778 0.00000 13.35518 0.00000 FLUC PRESS> 0.00000 416.74428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.49331648E-03 2.49331648E-03 E AT STEP 0 : -3783.0458 -3783.0458 CORR. COEFFICIENT : 0.70301663 0.70301663 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1072000 2144.00000 -3802.08009 2028.98688 -5831.06697 297.37371 DYNA PROP> 21.15048 -3789.42518 2085.94852 12.65491 1619.05936 DYNA INTERN> 644.86503 922.58020 0.00000 391.15642 305.17909 DYNA EXTERN> -1857.38500 -3675.64843 0.00000 -2561.81428 0.00000 DYNA PRESS> 0.00000 -1079.37291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072000 UPDECI: Nonbond update at step 1072020 UPDECI: Nonbond update at step 1072040 UPDECI: Nonbond update at step 1072060 UPDECI: Nonbond update at step 1072080 DYNA> 1072100 2144.20000 -3799.71287 2009.60521 -5809.31809 294.53308 DYNA PROP> 21.37892 -3781.89220 2069.11064 17.82067 1008.00994 DYNA INTERN> 662.07789 948.77059 0.00000 360.71059 307.60176 DYNA EXTERN> -1842.91680 -3688.19797 0.00000 -2557.36413 0.00000 DYNA PRESS> 0.00000 -672.00663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072100 UPDECI: Nonbond update at step 1072120 UPDECI: Nonbond update at step 1072140 UPDECI: Nonbond update at step 1072160 UPDECI: Nonbond update at step 1072180 DYNA> 1072200 2144.40000 -3801.74104 2047.74811 -5849.48915 300.12341 DYNA PROP> 21.22020 -3782.26471 2106.29738 19.47633 3059.35127 DYNA INTERN> 682.59041 954.14047 0.00000 364.80552 289.42011 DYNA EXTERN> -1865.73852 -3723.71843 0.00000 -2550.98871 0.00000 DYNA PRESS> 0.00000 -2039.56751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1072200 2144.40000 -3801.74104 2047.74811 -5849.48915 300.12341 DYNA PROP> 21.22020 -3786.25907 2106.29738 15.48197 3059.35127 DYNA INTERN> 682.59041 954.14047 0.00000 364.80552 289.42011 DYNA EXTERN> -1865.73852 -3723.71843 0.00000 -2550.98871 0.00000 DYNA PRESS> 0.00000 -2039.56751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072200 UPDECI: Nonbond update at step 1072220 UPDECI: Nonbond update at step 1072240 UPDECI: Nonbond update at step 1072260 UPDECI: Nonbond update at step 1072280 DYNA> 1072300 2144.60000 -3801.30537 2021.64907 -5822.95444 296.29826 DYNA PROP> 21.24725 -3782.24764 2080.11096 19.05773 1572.49506 DYNA INTERN> 660.13888 949.29560 0.00000 390.57622 307.41423 DYNA EXTERN> -1883.83882 -3700.99912 0.00000 -2545.54144 0.00000 DYNA PRESS> 0.00000 -1048.33004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072300 UPDECI: Nonbond update at step 1072320 UPDECI: Nonbond update at step 1072340 UPDECI: Nonbond update at step 1072360 UPDECI: Nonbond update at step 1072380 DYNA> 1072400 2144.80000 -3803.80034 2035.44247 -5839.24281 298.31986 DYNA PROP> 21.17120 -3783.10369 2092.54161 20.69665 1411.05337 DYNA INTERN> 677.06084 937.69543 0.00000 347.45952 312.14164 DYNA EXTERN> -1859.87011 -3707.56519 0.00000 -2546.16494 0.00000 DYNA PRESS> 0.00000 -940.70225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1072400 2144.80000 -3803.80034 2035.44247 -5839.24281 298.31986 DYNA PROP> 21.17120 -3785.59754 2092.54161 18.20280 1411.05337 DYNA INTERN> 677.06084 937.69543 0.00000 347.45952 312.14164 DYNA EXTERN> -1859.87011 -3707.56519 0.00000 -2546.16494 0.00000 DYNA PRESS> 0.00000 -940.70225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072400 UPDECI: Nonbond update at step 1072420 UPDECI: Nonbond update at step 1072440 UPDECI: Nonbond update at step 1072460 UPDECI: Nonbond update at step 1072480 DYNA> 1072500 2145.00000 -3803.72805 2086.00683 -5889.73488 305.73071 DYNA PROP> 21.20957 -3782.91693 2143.11926 20.81112 3379.36649 DYNA INTERN> 665.83684 891.03334 0.00000 380.49284 298.67686 DYNA EXTERN> -1842.93908 -3723.27853 0.00000 -2559.55714 0.00000 DYNA PRESS> 0.00000 -2252.91099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072500 UPDECI: Nonbond update at step 1072520 UPDECI: Nonbond update at step 1072540 UPDECI: Nonbond update at step 1072560 UPDECI: Nonbond update at step 1072580 DYNA> 1072600 2145.20000 -3801.99523 1997.97858 -5799.97380 292.82905 DYNA PROP> 21.38869 -3782.80957 2056.45955 19.18566 2323.80010 DYNA INTERN> 672.71068 946.74912 0.00000 381.38452 311.29292 DYNA EXTERN> -1829.15805 -3727.87634 0.00000 -2555.07665 0.00000 DYNA PRESS> 0.00000 -1549.20007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1072600 2145.20000 -3801.99523 1997.97858 -5799.97380 292.82905 DYNA PROP> 21.38869 -3781.75172 2056.45955 20.24351 2323.80010 DYNA INTERN> 672.71068 946.74912 0.00000 381.38452 311.29292 DYNA EXTERN> -1829.15805 -3727.87634 0.00000 -2555.07665 0.00000 DYNA PRESS> 0.00000 -1549.20007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072600 UPDECI: Nonbond update at step 1072620 UPDECI: Nonbond update at step 1072640 UPDECI: Nonbond update at step 1072660 UPDECI: Nonbond update at step 1072680 DYNA> 1072700 2145.40000 -3803.23653 2045.43822 -5848.67475 299.78486 DYNA PROP> 20.95041 -3782.21134 2101.90526 21.02519 1174.30574 DYNA INTERN> 632.11395 956.44212 0.00000 384.52530 313.42225 DYNA EXTERN> -1864.49389 -3717.63604 0.00000 -2553.04842 0.00000 DYNA PRESS> 0.00000 -782.87050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072700 UPDECI: Nonbond update at step 1072720 UPDECI: Nonbond update at step 1072740 UPDECI: Nonbond update at step 1072760 UPDECI: Nonbond update at step 1072780 DYNA> 1072800 2145.60000 -3802.55621 2025.44971 -5828.00591 296.85530 DYNA PROP> 21.24482 -3782.06164 2082.71540 20.49456 2439.38841 DYNA INTERN> 670.35022 939.61071 0.00000 373.83457 296.32563 DYNA EXTERN> -1841.24506 -3705.97795 0.00000 -2560.90404 0.00000 DYNA PRESS> 0.00000 -1626.25894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1072800 2145.60000 -3802.55621 2025.44971 -5828.00591 296.85530 DYNA PROP> 21.24482 -3785.39704 2082.71540 17.15917 2439.38841 DYNA INTERN> 670.35022 939.61071 0.00000 373.83457 296.32563 DYNA EXTERN> -1841.24506 -3705.97795 0.00000 -2560.90404 0.00000 DYNA PRESS> 0.00000 -1626.25894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072800 UPDECI: Nonbond update at step 1072820 UPDECI: Nonbond update at step 1072840 UPDECI: Nonbond update at step 1072860 UPDECI: Nonbond update at step 1072880 DYNA> 1072900 2145.80000 -3801.19947 2039.86795 -5841.06742 298.96847 DYNA PROP> 21.23448 -3781.72788 2097.73475 19.47159 2544.78382 DYNA INTERN> 670.58630 920.66310 0.00000 377.49643 294.69751 DYNA EXTERN> -1861.67247 -3681.29304 0.00000 -2561.54525 0.00000 DYNA PRESS> 0.00000 -1696.52254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1072900 UPDECI: Nonbond update at step 1072920 UPDECI: Nonbond update at step 1072940 UPDECI: Nonbond update at step 1072960 UPDECI: Nonbond update at step 1072980 DYNA> 1073000 2146.00000 -3799.17877 2010.40267 -5809.58144 294.64996 DYNA PROP> 21.43995 -3781.80325 2070.27628 17.37553 787.81836 DYNA INTERN> 671.73067 939.56843 0.00000 379.12758 289.70156 DYNA EXTERN> -1814.86231 -3727.96675 0.00000 -2546.88063 0.00000 DYNA PRESS> 0.00000 -525.21224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2146.00000 -3801.75352 2026.68156 -5828.43508 297.03584 AVER PROP> 21.29261 -3782.33839 2084.93115 19.41513 2031.36282 AVER INTERN> 668.31699 938.71068 0.00000 374.76601 298.41502 AVER EXTERN> -1848.16063 -3705.87999 0.00000 -2554.60316 0.00000 AVER PRESS> 0.00000 -1354.24188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2146.00000 1.19040 25.06052 25.84392 3.67294 FLUC PROP> 0.21338 0.58265 24.45810 1.12806 823.75165 FLUC INTERN> 17.74446 20.30222 0.00000 11.84382 11.07421 FLUC EXTERN> 22.22602 21.82841 0.00000 7.56189 0.00000 FLUC PRESS> 0.00000 549.16777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.54900860E-04 4.54900860E-04 E AT STEP 0 : -3782.5661 -3782.5661 CORR. COEFFICIENT : 0.22538173 0.22538173 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1073000 2146.00000 -3799.17877 2010.40267 -5809.58144 294.64996 DYNA PROP> 21.43995 -3783.93338 2070.27628 15.24540 787.81836 DYNA INTERN> 671.73067 939.56843 0.00000 379.12758 289.70156 DYNA EXTERN> -1814.86231 -3727.96675 0.00000 -2546.88063 0.00000 DYNA PRESS> 0.00000 -525.21224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073000 UPDECI: Nonbond update at step 1073020 UPDECI: Nonbond update at step 1073040 UPDECI: Nonbond update at step 1073060 UPDECI: Nonbond update at step 1073080 DYNA> 1073100 2146.20000 -3802.08537 2007.00197 -5809.08733 294.15155 DYNA PROP> 21.26102 -3781.98981 2064.59947 20.09556 3090.92736 DYNA INTERN> 673.63845 937.33695 0.00000 386.26317 304.05124 DYNA EXTERN> -1829.22820 -3710.00396 0.00000 -2571.14498 0.00000 DYNA PRESS> 0.00000 -2060.61824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073100 UPDECI: Nonbond update at step 1073120 UPDECI: Nonbond update at step 1073140 UPDECI: Nonbond update at step 1073160 UPDECI: Nonbond update at step 1073180 DYNA> 1073200 2146.40000 -3803.62086 2041.26914 -5844.89000 299.17383 DYNA PROP> 21.11513 -3782.44432 2098.14057 21.17653 999.25079 DYNA INTERN> 659.40026 941.36732 0.00000 370.90631 290.17524 DYNA EXTERN> -1808.79051 -3719.22827 0.00000 -2578.72033 0.00000 DYNA PRESS> 0.00000 -666.16719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1073200 2146.40000 -3803.62086 2041.26914 -5844.89000 299.17383 DYNA PROP> 21.11513 -3782.64819 2098.14057 20.97266 999.25079 DYNA INTERN> 659.40026 941.36732 0.00000 370.90631 290.17524 DYNA EXTERN> -1808.79051 -3719.22827 0.00000 -2578.72033 0.00000 DYNA PRESS> 0.00000 -666.16719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073200 UPDECI: Nonbond update at step 1073220 UPDECI: Nonbond update at step 1073240 UPDECI: Nonbond update at step 1073260 UPDECI: Nonbond update at step 1073280 DYNA> 1073300 2146.60000 -3801.22718 2024.96565 -5826.19283 296.78435 DYNA PROP> 21.46420 -3782.54717 2084.22464 18.68001 1930.10938 DYNA INTERN> 662.09886 939.28780 0.00000 392.29695 291.54376 DYNA EXTERN> -1827.31741 -3706.10720 0.00000 -2577.99560 0.00000 DYNA PRESS> 0.00000 -1286.73959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073300 UPDECI: Nonbond update at step 1073320 UPDECI: Nonbond update at step 1073340 UPDECI: Nonbond update at step 1073360 UPDECI: Nonbond update at step 1073380 DYNA> 1073400 2146.80000 -3800.40580 1976.50760 -5776.91340 289.68221 DYNA PROP> 21.42089 -3782.42742 2035.85180 17.97839 2694.17223 DYNA INTERN> 678.60270 951.54536 0.00000 363.98220 298.55065 DYNA EXTERN> -1785.53232 -3710.22315 0.00000 -2573.83883 0.00000 DYNA PRESS> 0.00000 -1796.11482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1073400 2146.80000 -3800.40580 1976.50760 -5776.91340 289.68221 DYNA PROP> 21.42089 -3783.93254 2035.85180 16.47327 2694.17223 DYNA INTERN> 678.60270 951.54536 0.00000 363.98220 298.55065 DYNA EXTERN> -1785.53232 -3710.22315 0.00000 -2573.83883 0.00000 DYNA PRESS> 0.00000 -1796.11482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073400 UPDECI: Nonbond update at step 1073420 UPDECI: Nonbond update at step 1073440 UPDECI: Nonbond update at step 1073460 UPDECI: Nonbond update at step 1073480 DYNA> 1073500 2147.00000 -3801.06866 2034.68614 -5835.75481 298.20901 DYNA PROP> 21.35059 -3781.91790 2093.49831 19.15076 3177.92351 DYNA INTERN> 672.39975 934.58530 0.00000 360.82427 294.40897 DYNA EXTERN> -1807.63976 -3712.26267 0.00000 -2578.07067 0.00000 DYNA PRESS> 0.00000 -2118.61567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073500 UPDECI: Nonbond update at step 1073520 UPDECI: Nonbond update at step 1073540 UPDECI: Nonbond update at step 1073560 UPDECI: Nonbond update at step 1073580 DYNA> 1073600 2147.20000 -3799.55279 1983.23777 -5782.79055 290.66860 DYNA PROP> 21.66616 -3781.57405 2043.69553 17.97874 2514.78353 DYNA INTERN> 717.26770 914.53097 0.00000 387.74549 309.22708 DYNA EXTERN> -1834.64337 -3708.01136 0.00000 -2568.90707 0.00000 DYNA PRESS> 0.00000 -1676.52235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1073600 2147.20000 -3799.55279 1983.23777 -5782.79055 290.66860 DYNA PROP> 21.66616 -3775.21057 2043.69553 24.34221 2514.78353 DYNA INTERN> 717.26770 914.53097 0.00000 387.74549 309.22708 DYNA EXTERN> -1834.64337 -3708.01136 0.00000 -2568.90707 0.00000 DYNA PRESS> 0.00000 -1676.52235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073600 UPDECI: Nonbond update at step 1073620 UPDECI: Nonbond update at step 1073640 UPDECI: Nonbond update at step 1073660 UPDECI: Nonbond update at step 1073680 DYNA> 1073700 2147.40000 -3801.61597 2002.72099 -5804.33696 293.52411 DYNA PROP> 21.19074 -3781.50566 2060.90538 20.11031 2793.78457 DYNA INTERN> 677.95031 922.41231 0.00000 369.39537 322.20265 DYNA EXTERN> -1833.53485 -3701.56353 0.00000 -2561.19923 0.00000 DYNA PRESS> 0.00000 -1862.52305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073700 UPDECI: Nonbond update at step 1073720 UPDECI: Nonbond update at step 1073740 UPDECI: Nonbond update at step 1073760 UPDECI: Nonbond update at step 1073780 DYNA> 1073800 2147.60000 -3800.08740 1996.58435 -5796.67176 292.62471 DYNA PROP> 21.35980 -3780.92733 2055.57481 19.16007 1371.65274 DYNA INTERN> 628.85609 974.12450 0.00000 389.52626 309.68391 DYNA EXTERN> -1859.47021 -3681.22802 0.00000 -2558.16428 0.00000 DYNA PRESS> 0.00000 -914.43516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1073800 2147.60000 -3800.08740 1996.58435 -5796.67176 292.62471 DYNA PROP> 21.35980 -3778.81286 2055.57481 21.27454 1371.65274 DYNA INTERN> 628.85609 974.12450 0.00000 389.52626 309.68391 DYNA EXTERN> -1859.47021 -3681.22802 0.00000 -2558.16428 0.00000 DYNA PRESS> 0.00000 -914.43516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073800 UPDECI: Nonbond update at step 1073820 UPDECI: Nonbond update at step 1073840 UPDECI: Nonbond update at step 1073860 UPDECI: Nonbond update at step 1073880 DYNA> 1073900 2147.80000 -3798.71525 2043.03315 -5841.74840 299.43237 DYNA PROP> 21.66697 -3780.35027 2103.33535 18.36498 2091.63127 DYNA INTERN> 690.46004 970.18577 0.00000 342.35141 293.12800 DYNA EXTERN> -1870.48894 -3699.64904 0.00000 -2567.73563 0.00000 DYNA PRESS> 0.00000 -1394.42085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1073900 UPDECI: Nonbond update at step 1073920 UPDECI: Nonbond update at step 1073940 UPDECI: Nonbond update at step 1073960 UPDECI: Nonbond update at step 1073980 DYNA> 1074000 2148.00000 -3799.38997 2069.44816 -5868.83812 303.30383 DYNA PROP> 21.36419 -3779.78386 2128.38240 19.60611 2309.35802 DYNA INTERN> 678.50375 904.17120 0.00000 362.10379 299.00493 DYNA EXTERN> -1856.98229 -3715.39564 0.00000 -2540.24385 0.00000 DYNA PRESS> 0.00000 -1539.57201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2148.00000 -3801.11742 2027.85961 -5828.97702 297.20850 AVER PROP> 21.30552 -3781.60408 2086.38989 19.51333 2183.20286 AVER INTERN> 670.19990 937.58007 0.00000 372.55213 300.18549 AVER EXTERN> -1834.98179 -3706.15554 0.00000 -2568.35728 0.00000 AVER PRESS> 0.00000 -1455.46857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2148.00000 1.25098 24.50362 25.11963 3.59132 FLUC PROP> 0.21392 0.77249 23.87699 1.14747 636.76882 FLUC INTERN> 18.28401 20.24481 0.00000 13.03070 11.41610 FLUC EXTERN> 22.41609 17.16883 0.00000 9.29487 0.00000 FLUC PRESS> 0.00000 424.51255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.24294226E-03 2.24294226E-03 E AT STEP 0 : -3782.7267 -3782.7267 CORR. COEFFICIENT : 0.83817707 0.83817707 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1074000 2148.00000 -3799.38997 2069.44816 -5868.83812 303.30383 DYNA PROP> 21.36419 -3775.89167 2128.38240 23.49830 2309.35802 DYNA INTERN> 678.50375 904.17120 0.00000 362.10379 299.00493 DYNA EXTERN> -1856.98229 -3715.39564 0.00000 -2540.24385 0.00000 DYNA PRESS> 0.00000 -1539.57201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074000 UPDECI: Nonbond update at step 1074020 UPDECI: Nonbond update at step 1074040 UPDECI: Nonbond update at step 1074060 UPDECI: Nonbond update at step 1074080 DYNA> 1074100 2148.20000 -3798.75307 2006.92513 -5805.67820 294.14028 DYNA PROP> 21.16779 -3778.64859 2064.63215 20.10448 2428.91156 DYNA INTERN> 669.90105 959.88838 0.00000 393.71630 293.00165 DYNA EXTERN> -1901.16847 -3682.25341 0.00000 -2538.76370 0.00000 DYNA PRESS> 0.00000 -1619.27437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074100 UPDECI: Nonbond update at step 1074120 UPDECI: Nonbond update at step 1074140 UPDECI: Nonbond update at step 1074160 UPDECI: Nonbond update at step 1074180 DYNA> 1074200 2148.40000 -3799.99047 2060.42021 -5860.41068 301.98067 DYNA PROP> 21.01364 -3778.45916 2116.88712 21.53131 3356.82060 DYNA INTERN> 690.69932 917.37510 0.00000 363.51111 304.76415 DYNA EXTERN> -1871.86556 -3724.57820 0.00000 -2540.31661 0.00000 DYNA PRESS> 0.00000 -2237.88040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1074200 2148.40000 -3799.99047 2060.42021 -5860.41068 301.98067 DYNA PROP> 21.01364 -3777.18576 2116.88712 22.80471 3356.82060 DYNA INTERN> 690.69932 917.37510 0.00000 363.51111 304.76415 DYNA EXTERN> -1871.86556 -3724.57820 0.00000 -2540.31661 0.00000 DYNA PRESS> 0.00000 -2237.88040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074200 UPDECI: Nonbond update at step 1074220 UPDECI: Nonbond update at step 1074240 UPDECI: Nonbond update at step 1074260 UPDECI: Nonbond update at step 1074280 DYNA> 1074300 2148.60000 -3799.81937 2051.74858 -5851.56795 300.70973 DYNA PROP> 21.23177 -3779.22711 2109.50398 20.59226 970.39844 DYNA INTERN> 655.62357 932.64755 0.00000 389.31909 307.26493 DYNA EXTERN> -1847.42281 -3747.14323 0.00000 -2541.85704 0.00000 DYNA PRESS> 0.00000 -646.93230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074300 UPDECI: Nonbond update at step 1074320 UPDECI: Nonbond update at step 1074340 UPDECI: Nonbond update at step 1074360 UPDECI: Nonbond update at step 1074380 DYNA> 1074400 2148.80000 -3799.61070 2046.97332 -5846.58403 300.00985 DYNA PROP> 21.42959 -3779.74838 2105.40612 19.86232 2157.09280 DYNA INTERN> 676.22527 908.98804 0.00000 379.16451 304.33079 DYNA EXTERN> -1839.25731 -3731.23441 0.00000 -2544.80093 0.00000 DYNA PRESS> 0.00000 -1438.06186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1074400 2148.80000 -3799.61070 2046.97332 -5846.58403 300.00985 DYNA PROP> 21.42959 -3784.46025 2105.40612 15.15045 2157.09280 DYNA INTERN> 676.22527 908.98804 0.00000 379.16451 304.33079 DYNA EXTERN> -1839.25731 -3731.23441 0.00000 -2544.80093 0.00000 DYNA PRESS> 0.00000 -1438.06186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074400 UPDECI: Nonbond update at step 1074420 UPDECI: Nonbond update at step 1074440 UPDECI: Nonbond update at step 1074460 UPDECI: Nonbond update at step 1074480 DYNA> 1074500 2149.00000 -3799.18979 2014.76315 -5813.95294 295.28905 DYNA PROP> 21.40964 -3780.51259 2074.00015 18.67719 1991.42762 DYNA INTERN> 680.13674 892.78044 0.00000 388.97899 313.46542 DYNA EXTERN> -1781.96594 -3743.54105 0.00000 -2563.80753 0.00000 DYNA PRESS> 0.00000 -1327.61841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074500 UPDECI: Nonbond update at step 1074520 UPDECI: Nonbond update at step 1074540 UPDECI: Nonbond update at step 1074560 UPDECI: Nonbond update at step 1074580 DYNA> 1074600 2149.20000 -3801.19981 2027.12787 -5828.32767 297.10125 DYNA PROP> 21.01734 -3780.61848 2084.25303 20.58133 659.76742 DYNA INTERN> 652.05375 932.03130 0.00000 392.99321 290.17301 DYNA EXTERN> -1790.30683 -3727.93745 0.00000 -2577.33467 0.00000 DYNA PRESS> 0.00000 -439.84495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1074600 2149.20000 -3801.19981 2027.12787 -5828.32767 297.10125 DYNA PROP> 21.01734 -3787.51579 2084.25303 13.68402 659.76742 DYNA INTERN> 652.05375 932.03130 0.00000 392.99321 290.17301 DYNA EXTERN> -1790.30683 -3727.93745 0.00000 -2577.33467 0.00000 DYNA PRESS> 0.00000 -439.84495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074600 UPDECI: Nonbond update at step 1074620 UPDECI: Nonbond update at step 1074640 UPDECI: Nonbond update at step 1074660 UPDECI: Nonbond update at step 1074680 DYNA> 1074700 2149.40000 -3801.25120 2045.80325 -5847.05445 299.83836 DYNA PROP> 21.02406 -3781.10779 2103.25732 20.14341 2722.02577 DYNA INTERN> 658.88175 934.35646 0.00000 385.03205 282.20436 DYNA EXTERN> -1797.10724 -3729.98097 0.00000 -2580.44086 0.00000 DYNA PRESS> 0.00000 -1814.68385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074700 UPDECI: Nonbond update at step 1074720 UPDECI: Nonbond update at step 1074740 UPDECI: Nonbond update at step 1074760 UPDECI: Nonbond update at step 1074780 DYNA> 1074800 2149.60000 -3801.23359 2043.16179 -5844.39538 299.45123 DYNA PROP> 21.08523 -3781.24767 2100.59654 19.98592 2479.18825 DYNA INTERN> 654.13905 935.32423 0.00000 368.77992 302.65794 DYNA EXTERN> -1822.19918 -3688.50907 0.00000 -2594.58826 0.00000 DYNA PRESS> 0.00000 -1652.79217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1074800 2149.60000 -3801.23359 2043.16179 -5844.39538 299.45123 DYNA PROP> 21.08523 -3779.94986 2100.59654 21.28373 2479.18825 DYNA INTERN> 654.13905 935.32423 0.00000 368.77992 302.65794 DYNA EXTERN> -1822.19918 -3688.50907 0.00000 -2594.58826 0.00000 DYNA PRESS> 0.00000 -1652.79217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074800 UPDECI: Nonbond update at step 1074820 UPDECI: Nonbond update at step 1074840 UPDECI: Nonbond update at step 1074860 UPDECI: Nonbond update at step 1074880 DYNA> 1074900 2149.80000 -3799.21107 2027.72186 -5826.93293 297.18831 DYNA PROP> 21.14860 -3780.09830 2085.95203 19.11277 1786.14434 DYNA INTERN> 669.79466 929.65744 0.00000 371.05033 313.08162 DYNA EXTERN> -1844.76011 -3696.21894 0.00000 -2569.53792 0.00000 DYNA PRESS> 0.00000 -1190.76289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1074900 UPDECI: Nonbond update at step 1074920 UPDECI: Nonbond update at step 1074940 UPDECI: Nonbond update at step 1074960 UPDECI: Nonbond update at step 1074980 DYNA> 1075000 2150.00000 -3801.12652 2093.09643 -5894.22295 306.76978 DYNA PROP> 20.83290 -3780.50813 2149.71558 20.61839 2043.22865 DYNA INTERN> 627.84054 925.24224 0.00000 370.77124 262.44011 DYNA EXTERN> -1815.66694 -3715.45689 0.00000 -2549.39325 0.00000 DYNA PRESS> 0.00000 -1362.15243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2150.00000 -3799.43045 2031.75276 -5831.18321 297.77909 AVER PROP> 21.21571 -3780.00520 2090.03174 19.42525 2093.50516 AVER INTERN> 668.65943 940.33374 0.00000 374.19262 302.23240 AVER EXTERN> -1841.68461 -3716.48653 0.00000 -2558.43026 0.00000 AVER PRESS> 0.00000 -1395.67011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2150.00000 1.31418 23.41078 24.04650 3.43115 FLUC PROP> 0.22045 0.87119 22.82054 1.12693 846.28668 FLUC INTERN> 18.26448 21.62161 0.00000 11.08952 11.18109 FLUC EXTERN> 28.20066 25.71018 0.00000 20.01254 0.00000 FLUC PRESS> 0.00000 564.19112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.47177370E-03 -2.47177370E-03 E AT STEP 0 : -3778.7681 -3778.7681 CORR. COEFFICIENT : -0.81903705 -0.81903705 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1075000 2150.00000 -3801.12652 2093.09643 -5894.22295 306.76978 DYNA PROP> 20.83290 -3785.67451 2149.71558 15.45201 2043.22865 DYNA INTERN> 627.84054 925.24224 0.00000 370.77124 262.44011 DYNA EXTERN> -1815.66694 -3715.45689 0.00000 -2549.39325 0.00000 DYNA PRESS> 0.00000 -1362.15243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075000 UPDECI: Nonbond update at step 1075020 UPDECI: Nonbond update at step 1075040 UPDECI: Nonbond update at step 1075060 UPDECI: Nonbond update at step 1075080 DYNA> 1075100 2150.20000 -3801.83341 2044.02840 -5845.86181 299.57824 DYNA PROP> 20.86597 -3780.56304 2100.30903 21.27037 2624.05750 DYNA INTERN> 653.82956 937.76794 0.00000 356.70728 325.42977 DYNA EXTERN> -1844.35364 -3720.99183 0.00000 -2554.25088 0.00000 DYNA PRESS> 0.00000 -1749.37167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075100 UPDECI: Nonbond update at step 1075120 UPDECI: Nonbond update at step 1075140 UPDECI: Nonbond update at step 1075160 UPDECI: Nonbond update at step 1075180 DYNA> 1075200 2150.40000 -3797.03481 2032.02154 -5829.05635 297.81848 DYNA PROP> 21.51730 -3780.58503 2092.40599 16.44978 1983.51131 DYNA INTERN> 653.48461 944.50926 0.00000 376.93066 320.32620 DYNA EXTERN> -1873.16224 -3693.59716 0.00000 -2557.54768 0.00000 DYNA PRESS> 0.00000 -1322.34088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1075200 2150.40000 -3797.03481 2032.02154 -5829.05635 297.81848 DYNA PROP> 21.51730 -3785.03360 2092.40599 12.00120 1983.51131 DYNA INTERN> 653.48461 944.50926 0.00000 376.93066 320.32620 DYNA EXTERN> -1873.16224 -3693.59716 0.00000 -2557.54768 0.00000 DYNA PRESS> 0.00000 -1322.34088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075200 UPDECI: Nonbond update at step 1075220 UPDECI: Nonbond update at step 1075240 UPDECI: Nonbond update at step 1075260 UPDECI: Nonbond update at step 1075280 DYNA> 1075300 2150.60000 -3798.90889 2063.30276 -5862.21164 302.40314 DYNA PROP> 21.02933 -3780.66771 2121.65858 18.24118 1688.19813 DYNA INTERN> 661.78569 943.84743 0.00000 371.86135 291.26249 DYNA EXTERN> -1849.73101 -3731.57229 0.00000 -2549.66530 0.00000 DYNA PRESS> 0.00000 -1125.46542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075300 UPDECI: Nonbond update at step 1075320 UPDECI: Nonbond update at step 1075340 UPDECI: Nonbond update at step 1075360 UPDECI: Nonbond update at step 1075380 DYNA> 1075400 2150.80000 -3801.81990 2050.40426 -5852.22416 300.51270 DYNA PROP> 21.05299 -3781.07120 2107.19435 20.74870 1775.38861 DYNA INTERN> 686.94461 890.20103 0.00000 377.00599 299.28124 DYNA EXTERN> -1845.15625 -3691.54114 0.00000 -2568.95963 0.00000 DYNA PRESS> 0.00000 -1183.59240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1075400 2150.80000 -3801.81990 2050.40426 -5852.22416 300.51270 DYNA PROP> 21.05299 -3782.09814 2107.19435 19.72176 1775.38861 DYNA INTERN> 686.94461 890.20103 0.00000 377.00599 299.28124 DYNA EXTERN> -1845.15625 -3691.54114 0.00000 -2568.95963 0.00000 DYNA PRESS> 0.00000 -1183.59240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075400 UPDECI: Nonbond update at step 1075420 UPDECI: Nonbond update at step 1075440 UPDECI: Nonbond update at step 1075460 UPDECI: Nonbond update at step 1075480 DYNA> 1075500 2151.00000 -3803.36964 2056.07187 -5859.44151 301.34336 DYNA PROP> 20.60509 -3780.36892 2110.64799 23.00071 1592.78197 DYNA INTERN> 646.16170 916.90551 0.00000 383.52298 281.97103 DYNA EXTERN> -1821.99781 -3701.33786 0.00000 -2564.66705 0.00000 DYNA PRESS> 0.00000 -1061.85465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075500 UPDECI: Nonbond update at step 1075520 UPDECI: Nonbond update at step 1075540 UPDECI: Nonbond update at step 1075560 UPDECI: Nonbond update at step 1075580 DYNA> 1075600 2151.20000 -3797.76801 2013.62036 -5811.38837 295.12155 DYNA PROP> 21.55174 -3781.14964 2073.57866 16.61837 455.11386 DYNA INTERN> 697.69730 947.08271 0.00000 372.51541 298.00394 DYNA EXTERN> -1799.03616 -3762.23900 0.00000 -2565.41257 0.00000 DYNA PRESS> 0.00000 -303.40924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1075600 2151.20000 -3797.76801 2013.62036 -5811.38837 295.12155 DYNA PROP> 21.55174 -3777.33496 2073.57866 20.43306 455.11386 DYNA INTERN> 697.69730 947.08271 0.00000 372.51541 298.00394 DYNA EXTERN> -1799.03616 -3762.23900 0.00000 -2565.41257 0.00000 DYNA PRESS> 0.00000 -303.40924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075600 UPDECI: Nonbond update at step 1075620 UPDECI: Nonbond update at step 1075640 UPDECI: Nonbond update at step 1075660 UPDECI: Nonbond update at step 1075680 DYNA> 1075700 2151.40000 -3800.81393 2044.41590 -5845.22983 299.63503 DYNA PROP> 20.93710 -3780.49937 2101.70760 20.31455 1609.06816 DYNA INTERN> 667.61203 926.83562 0.00000 372.48207 295.72483 DYNA EXTERN> -1844.68900 -3696.12466 0.00000 -2567.07072 0.00000 DYNA PRESS> 0.00000 -1072.71211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075700 UPDECI: Nonbond update at step 1075720 UPDECI: Nonbond update at step 1075740 UPDECI: Nonbond update at step 1075760 UPDECI: Nonbond update at step 1075780 DYNA> 1075800 2151.60000 -3799.76435 2027.43084 -5827.19519 297.14566 DYNA PROP> 21.04394 -3780.62171 2085.17360 19.14264 2105.79771 DYNA INTERN> 633.16163 927.11138 0.00000 380.97946 316.94195 DYNA EXTERN> -1844.52924 -3653.56526 0.00000 -2587.29512 0.00000 DYNA PRESS> 0.00000 -1403.86514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1075800 2151.60000 -3799.76435 2027.43084 -5827.19519 297.14566 DYNA PROP> 21.04394 -3780.57251 2085.17360 19.19184 2105.79771 DYNA INTERN> 633.16163 927.11138 0.00000 380.97946 316.94195 DYNA EXTERN> -1844.52924 -3653.56526 0.00000 -2587.29512 0.00000 DYNA PRESS> 0.00000 -1403.86514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075800 UPDECI: Nonbond update at step 1075820 UPDECI: Nonbond update at step 1075840 UPDECI: Nonbond update at step 1075860 UPDECI: Nonbond update at step 1075880 DYNA> 1075900 2151.80000 -3801.74622 2062.95813 -5864.70434 302.35263 DYNA PROP> 21.09775 -3781.20484 2120.16733 20.54137 2682.29350 DYNA INTERN> 671.76727 911.83480 0.00000 380.62306 288.11624 DYNA EXTERN> -1857.76884 -3659.03179 0.00000 -2600.24509 0.00000 DYNA PRESS> 0.00000 -1788.19567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1075900 UPDECI: Nonbond update at step 1075920 UPDECI: Nonbond update at step 1075940 UPDECI: Nonbond update at step 1075960 UPDECI: Nonbond update at step 1075980 DYNA> 1076000 2152.00000 -3798.66883 2019.74708 -5818.41591 296.01950 DYNA PROP> 21.28254 -3780.33631 2078.40267 18.33252 2431.04175 DYNA INTERN> 671.47250 942.41398 0.00000 379.07812 308.97731 DYNA EXTERN> -1825.68673 -3725.38648 0.00000 -2569.28462 0.00000 DYNA PRESS> 0.00000 -1620.69450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2152.00000 -3799.93270 2032.38430 -5832.31701 297.87165 AVER PROP> 21.09728 -3780.65309 2090.22453 19.27961 2058.94211 AVER INTERN> 664.64146 936.85044 0.00000 372.12011 303.31310 AVER EXTERN> -1834.99665 -3706.44902 0.00000 -2567.79644 0.00000 AVER PRESS> 0.00000 -1372.62807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2152.00000 1.27296 23.77225 24.61666 3.48412 FLUC PROP> 0.24929 0.31337 22.90372 1.35332 862.39674 FLUC INTERN> 19.39131 19.51771 0.00000 11.59651 12.96240 FLUC EXTERN> 18.15986 25.03520 0.00000 14.07836 0.00000 FLUC PRESS> 0.00000 574.93116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.11299400E-04 -3.11299400E-04 E AT STEP 0 : -3780.4973 -3780.4973 CORR. COEFFICIENT : -0.28676645 -0.28676645 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1076000 2152.00000 -3798.66883 2019.74708 -5818.41591 296.01950 DYNA PROP> 21.28254 -3779.44297 2078.40267 19.22586 2431.04175 DYNA INTERN> 671.47250 942.41398 0.00000 379.07812 308.97731 DYNA EXTERN> -1825.68673 -3725.38648 0.00000 -2569.28462 0.00000 DYNA PRESS> 0.00000 -1620.69450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076000 UPDECI: Nonbond update at step 1076020 UPDECI: Nonbond update at step 1076040 UPDECI: Nonbond update at step 1076060 UPDECI: Nonbond update at step 1076080 DYNA> 1076100 2152.20000 -3798.48912 2048.26450 -5846.75362 300.19909 DYNA PROP> 21.19558 -3779.47498 2106.47821 19.01414 2426.40987 DYNA INTERN> 667.74102 967.02937 0.00000 390.99798 300.11917 DYNA EXTERN> -1836.53289 -3773.77588 0.00000 -2562.33239 0.00000 DYNA PRESS> 0.00000 -1617.60658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076100 UPDECI: Nonbond update at step 1076120 UPDECI: Nonbond update at step 1076140 UPDECI: Nonbond update at step 1076160 UPDECI: Nonbond update at step 1076180 DYNA> 1076200 2152.40000 -3796.72597 2000.61138 -5797.33735 293.21492 DYNA PROP> 21.46012 -3779.27071 2060.10938 17.45526 713.57742 DYNA INTERN> 667.70811 949.52665 0.00000 392.66439 305.51423 DYNA EXTERN> -1840.22930 -3716.69838 0.00000 -2555.82304 0.00000 DYNA PRESS> 0.00000 -475.71828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1076200 2152.40000 -3796.72597 2000.61138 -5797.33735 293.21492 DYNA PROP> 21.46012 -3777.77467 2060.10938 18.95130 713.57742 DYNA INTERN> 667.70811 949.52665 0.00000 392.66439 305.51423 DYNA EXTERN> -1840.22930 -3716.69838 0.00000 -2555.82304 0.00000 DYNA PRESS> 0.00000 -475.71828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076200 UPDECI: Nonbond update at step 1076220 UPDECI: Nonbond update at step 1076240 UPDECI: Nonbond update at step 1076260 UPDECI: Nonbond update at step 1076280 DYNA> 1076300 2152.60000 -3799.49806 2031.08419 -5830.58225 297.68110 DYNA PROP> 21.04896 -3779.85766 2088.90639 19.64040 1770.65634 DYNA INTERN> 660.39534 943.19398 0.00000 387.62811 288.13375 DYNA EXTERN> -1797.27905 -3756.51705 0.00000 -2556.13733 0.00000 DYNA PRESS> 0.00000 -1180.43756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076300 UPDECI: Nonbond update at step 1076320 UPDECI: Nonbond update at step 1076340 UPDECI: Nonbond update at step 1076360 UPDECI: Nonbond update at step 1076380 DYNA> 1076400 2152.80000 -3798.39738 2038.10748 -5836.50485 298.71045 DYNA PROP> 21.06610 -3778.91220 2096.39386 19.48517 2846.62065 DYNA INTERN> 664.00130 983.73035 0.00000 350.76333 305.16512 DYNA EXTERN> -1840.68385 -3738.61462 0.00000 -2560.86648 0.00000 DYNA PRESS> 0.00000 -1897.74710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1076400 2152.80000 -3798.39738 2038.10748 -5836.50485 298.71045 DYNA PROP> 21.06610 -3778.78476 2096.39386 19.61261 2846.62065 DYNA INTERN> 664.00130 983.73035 0.00000 350.76333 305.16512 DYNA EXTERN> -1840.68385 -3738.61462 0.00000 -2560.86648 0.00000 DYNA PRESS> 0.00000 -1897.74710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076400 UPDECI: Nonbond update at step 1076420 UPDECI: Nonbond update at step 1076440 UPDECI: Nonbond update at step 1076460 UPDECI: Nonbond update at step 1076480 DYNA> 1076500 2153.00000 -3798.41250 2042.04494 -5840.45743 299.28754 DYNA PROP> 20.94715 -3777.96711 2099.78752 20.44539 1624.79340 DYNA INTERN> 662.33248 956.37480 0.00000 372.89076 289.42874 DYNA EXTERN> -1855.80679 -3715.81098 0.00000 -2549.86644 0.00000 DYNA PRESS> 0.00000 -1083.19560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076500 UPDECI: Nonbond update at step 1076520 UPDECI: Nonbond update at step 1076540 UPDECI: Nonbond update at step 1076560 UPDECI: Nonbond update at step 1076580 DYNA> 1076600 2153.20000 -3797.50460 2026.17288 -5823.67748 296.96128 DYNA PROP> 21.30004 -3778.07518 2085.09989 19.42943 1702.19847 DYNA INTERN> 653.41832 972.70208 0.00000 382.79955 308.43610 DYNA EXTERN> -1851.62395 -3733.82680 0.00000 -2555.58278 0.00000 DYNA PRESS> 0.00000 -1134.79898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1076600 2153.20000 -3797.50460 2026.17288 -5823.67748 296.96128 DYNA PROP> 21.30004 -3779.80209 2085.09989 17.70251 1702.19847 DYNA INTERN> 653.41832 972.70208 0.00000 382.79955 308.43610 DYNA EXTERN> -1851.62395 -3733.82680 0.00000 -2555.58278 0.00000 DYNA PRESS> 0.00000 -1134.79898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076600 UPDECI: Nonbond update at step 1076620 UPDECI: Nonbond update at step 1076640 UPDECI: Nonbond update at step 1076660 UPDECI: Nonbond update at step 1076680 DYNA> 1076700 2153.40000 -3797.35633 2047.64168 -5844.99801 300.10781 DYNA PROP> 21.24494 -3777.87814 2106.32180 19.47819 1989.09193 DYNA INTERN> 672.57742 927.41611 0.00000 368.34378 280.73349 DYNA EXTERN> -1810.31676 -3727.63494 0.00000 -2556.11711 0.00000 DYNA PRESS> 0.00000 -1326.06129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076700 UPDECI: Nonbond update at step 1076720 UPDECI: Nonbond update at step 1076740 UPDECI: Nonbond update at step 1076760 UPDECI: Nonbond update at step 1076780 DYNA> 1076800 2153.60000 -3797.94600 2001.40095 -5799.34695 293.33065 DYNA PROP> 21.35226 -3777.88444 2058.94192 20.06157 2791.80931 DYNA INTERN> 673.47411 953.31905 0.00000 362.41583 309.21161 DYNA EXTERN> -1861.97040 -3671.07756 0.00000 -2564.71959 0.00000 DYNA PRESS> 0.00000 -1861.20620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1076800 2153.60000 -3797.94600 2001.40095 -5799.34695 293.33065 DYNA PROP> 21.35226 -3776.75760 2058.94192 21.18841 2791.80931 DYNA INTERN> 673.47411 953.31905 0.00000 362.41583 309.21161 DYNA EXTERN> -1861.97040 -3671.07756 0.00000 -2564.71959 0.00000 DYNA PRESS> 0.00000 -1861.20620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076800 UPDECI: Nonbond update at step 1076820 UPDECI: Nonbond update at step 1076840 UPDECI: Nonbond update at step 1076860 UPDECI: Nonbond update at step 1076880 DYNA> 1076900 2153.80000 -3797.04471 2064.76070 -5861.80541 302.61682 DYNA PROP> 21.39681 -3778.48960 2123.69930 18.55511 3009.79985 DYNA INTERN> 673.81401 914.88215 0.00000 371.08698 311.27399 DYNA EXTERN> -1858.66260 -3705.82706 0.00000 -2568.37289 0.00000 DYNA PRESS> 0.00000 -2006.53323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1076900 UPDECI: Nonbond update at step 1076920 UPDECI: Nonbond update at step 1076940 UPDECI: Nonbond update at step 1076960 UPDECI: Nonbond update at step 1076980 DYNA> 1077000 2154.00000 -3798.11681 2013.87855 -5811.99536 295.15940 DYNA PROP> 21.21605 -3778.34950 2071.67052 19.76731 315.42654 DYNA INTERN> 661.96107 925.34907 0.00000 373.36996 309.54588 DYNA EXTERN> -1799.26138 -3719.31365 0.00000 -2563.64632 0.00000 DYNA PRESS> 0.00000 -210.28436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2154.00000 -3798.07406 2037.36215 -5835.43621 298.60121 AVER PROP> 21.17365 -3778.67093 2095.56498 19.40313 2029.02219 AVER INTERN> 667.84411 941.69515 0.00000 374.22621 301.00491 AVER EXTERN> -1838.22909 -3722.49292 0.00000 -2559.48458 0.00000 AVER PRESS> 0.00000 -1352.68146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2154.00000 1.11502 24.45823 24.97832 3.58466 FLUC PROP> 0.19755 0.74278 24.01916 0.97463 762.94076 FLUC INTERN> 17.60317 22.17911 0.00000 14.22821 12.23554 FLUC EXTERN> 21.81954 25.38730 0.00000 6.68806 0.00000 FLUC PRESS> 0.00000 508.62718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77837412E-03 1.77837412E-03 E AT STEP 0 : -3779.5610 -3779.5610 CORR. COEFFICIENT : 0.69115225 0.69115225 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1077000 2154.00000 -3798.11681 2013.87855 -5811.99536 295.15940 DYNA PROP> 21.21605 -3772.92035 2071.67052 25.19646 315.42654 DYNA INTERN> 661.96107 925.34907 0.00000 373.36996 309.54588 DYNA EXTERN> -1799.26138 -3719.31365 0.00000 -2563.64632 0.00000 DYNA PRESS> 0.00000 -210.28436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077000 UPDECI: Nonbond update at step 1077020 UPDECI: Nonbond update at step 1077040 UPDECI: Nonbond update at step 1077060 UPDECI: Nonbond update at step 1077080 DYNA> 1077100 2154.20000 -3798.29925 2029.75129 -5828.05054 297.48575 DYNA PROP> 21.04662 -3778.46511 2087.33383 19.83414 2702.61175 DYNA INTERN> 651.89539 946.66541 0.00000 396.80088 299.99962 DYNA EXTERN> -1862.37942 -3680.61384 0.00000 -2580.41858 0.00000 DYNA PRESS> 0.00000 -1801.74117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077100 UPDECI: Nonbond update at step 1077120 UPDECI: Nonbond update at step 1077140 UPDECI: Nonbond update at step 1077160 UPDECI: Nonbond update at step 1077180 DYNA> 1077200 2154.40000 -3797.51140 2025.26446 -5822.77586 296.82814 DYNA PROP> 21.22426 -3778.64762 2082.73241 18.86378 1460.82890 DYNA INTERN> 665.10227 949.05994 0.00000 383.00729 296.03965 DYNA EXTERN> -1848.45874 -3700.07964 0.00000 -2567.44662 0.00000 DYNA PRESS> 0.00000 -973.88593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1077200 2154.40000 -3797.51140 2025.26446 -5822.77586 296.82814 DYNA PROP> 21.22426 -3780.22456 2082.73241 17.28684 1460.82890 DYNA INTERN> 665.10227 949.05994 0.00000 383.00729 296.03965 DYNA EXTERN> -1848.45874 -3700.07964 0.00000 -2567.44662 0.00000 DYNA PRESS> 0.00000 -973.88593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077200 UPDECI: Nonbond update at step 1077220 UPDECI: Nonbond update at step 1077240 UPDECI: Nonbond update at step 1077260 UPDECI: Nonbond update at step 1077280 DYNA> 1077300 2154.60000 -3796.61280 2013.43398 -5810.04678 295.09424 DYNA PROP> 21.09221 -3778.16343 2071.68826 18.44937 2118.58173 DYNA INTERN> 663.42746 942.53145 0.00000 398.38943 318.64324 DYNA EXTERN> -1832.39163 -3747.32721 0.00000 -2553.31952 0.00000 DYNA PRESS> 0.00000 -1412.38782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077300 UPDECI: Nonbond update at step 1077320 UPDECI: Nonbond update at step 1077340 UPDECI: Nonbond update at step 1077360 UPDECI: Nonbond update at step 1077380 DYNA> 1077400 2154.80000 -3794.69905 1972.88943 -5767.58848 289.15192 DYNA PROP> 21.61871 -3777.72999 2032.33975 16.96906 2604.59103 DYNA INTERN> 702.21231 950.25905 0.00000 353.04008 324.51544 DYNA EXTERN> -1834.01549 -3701.85346 0.00000 -2561.74641 0.00000 DYNA PRESS> 0.00000 -1736.39402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1077400 2154.80000 -3794.69905 1972.88943 -5767.58848 289.15192 DYNA PROP> 21.61871 -3775.67231 2032.33975 19.02674 2604.59103 DYNA INTERN> 702.21231 950.25905 0.00000 353.04008 324.51544 DYNA EXTERN> -1834.01549 -3701.85346 0.00000 -2561.74641 0.00000 DYNA PRESS> 0.00000 -1736.39402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077400 UPDECI: Nonbond update at step 1077420 UPDECI: Nonbond update at step 1077440 UPDECI: Nonbond update at step 1077460 UPDECI: Nonbond update at step 1077480 DYNA> 1077500 2155.00000 -3797.46851 2004.41212 -5801.88063 293.77197 DYNA PROP> 21.16753 -3777.74669 2061.96883 19.72182 3074.00034 DYNA INTERN> 655.37361 961.80057 0.00000 366.37456 325.30802 DYNA EXTERN> -1828.48844 -3709.66118 0.00000 -2572.58779 0.00000 DYNA PRESS> 0.00000 -2049.33356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077500 UPDECI: Nonbond update at step 1077520 UPDECI: Nonbond update at step 1077540 UPDECI: Nonbond update at step 1077560 UPDECI: Nonbond update at step 1077580 DYNA> 1077600 2155.20000 -3795.25870 2009.40181 -5804.66051 294.50327 DYNA PROP> 21.44662 -3777.80375 2069.71678 17.45495 1178.29252 DYNA INTERN> 675.25724 930.91006 0.00000 368.08038 315.82114 DYNA EXTERN> -1801.29087 -3732.50918 0.00000 -2560.92926 0.00000 DYNA PRESS> 0.00000 -785.52835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1077600 2155.20000 -3795.25870 2009.40181 -5804.66051 294.50327 DYNA PROP> 21.44662 -3770.73547 2069.71678 24.52323 1178.29252 DYNA INTERN> 675.25724 930.91006 0.00000 368.08038 315.82114 DYNA EXTERN> -1801.29087 -3732.50918 0.00000 -2560.92926 0.00000 DYNA PRESS> 0.00000 -785.52835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077600 UPDECI: Nonbond update at step 1077620 UPDECI: Nonbond update at step 1077640 UPDECI: Nonbond update at step 1077660 UPDECI: Nonbond update at step 1077680 DYNA> 1077700 2155.40000 -3795.78415 2015.31078 -5811.09493 295.36931 DYNA PROP> 21.27240 -3777.27087 2074.76559 18.51328 1833.79300 DYNA INTERN> 645.49796 963.06294 0.00000 377.03699 292.37176 DYNA EXTERN> -1798.23501 -3728.38337 0.00000 -2562.44620 0.00000 DYNA PRESS> 0.00000 -1222.52867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077700 UPDECI: Nonbond update at step 1077720 UPDECI: Nonbond update at step 1077740 UPDECI: Nonbond update at step 1077760 UPDECI: Nonbond update at step 1077780 DYNA> 1077800 2155.60000 -3797.65580 2054.41597 -5852.07176 301.10067 DYNA PROP> 21.13061 -3777.55289 2112.33439 20.10291 2714.53172 DYNA INTERN> 653.33148 928.62848 0.00000 384.38533 284.52099 DYNA EXTERN> -1843.07121 -3684.68240 0.00000 -2575.18443 0.00000 DYNA PRESS> 0.00000 -1809.68781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1077800 2155.60000 -3797.65580 2054.41597 -5852.07176 301.10067 DYNA PROP> 21.13061 -3774.76728 2112.33439 22.88852 2714.53172 DYNA INTERN> 653.33148 928.62848 0.00000 384.38533 284.52099 DYNA EXTERN> -1843.07121 -3684.68240 0.00000 -2575.18443 0.00000 DYNA PRESS> 0.00000 -1809.68781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077800 UPDECI: Nonbond update at step 1077820 UPDECI: Nonbond update at step 1077840 UPDECI: Nonbond update at step 1077860 UPDECI: Nonbond update at step 1077880 DYNA> 1077900 2155.80000 -3796.27757 2026.74583 -5823.02340 297.04526 DYNA PROP> 21.43131 -3776.96276 2085.73248 19.31482 1260.52204 DYNA INTERN> 665.41835 912.81393 0.00000 364.38276 301.32214 DYNA EXTERN> -1831.72507 -3658.27184 0.00000 -2576.96368 0.00000 DYNA PRESS> 0.00000 -840.34803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1077900 UPDECI: Nonbond update at step 1077920 UPDECI: Nonbond update at step 1077940 UPDECI: Nonbond update at step 1077960 UPDECI: Nonbond update at step 1077980 DYNA> 1078000 2156.00000 -3797.60429 2033.60472 -5831.20901 298.05052 DYNA PROP> 21.12437 -3776.82741 2091.62537 20.77688 1181.97878 DYNA INTERN> 650.54476 959.87734 0.00000 382.63057 282.27602 DYNA EXTERN> -1840.20763 -3705.29587 0.00000 -2561.03422 0.00000 DYNA PRESS> 0.00000 -787.98585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2156.00000 -3797.21186 2036.40233 -5833.61419 298.46054 AVER PROP> 21.18119 -3777.85178 2094.48962 19.36008 2165.50555 AVER INTERN> 663.10358 937.27199 0.00000 371.31999 304.51089 AVER EXTERN> -1828.00895 -3713.75437 0.00000 -2568.05731 0.00000 AVER PRESS> 0.00000 -1443.67036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2156.00000 1.08125 23.67664 24.31033 3.47011 FLUC PROP> 0.21924 0.55130 23.04939 1.08396 713.53556 FLUC INTERN> 18.13007 21.00860 0.00000 10.56094 13.61720 FLUC EXTERN> 19.15833 20.51428 0.00000 7.48608 0.00000 FLUC PRESS> 0.00000 475.69037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70682785E-03 1.70682785E-03 E AT STEP 0 : -3778.7060 -3778.7060 CORR. COEFFICIENT : 0.89373763 0.89373763 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1078000 2156.00000 -3797.60429 2033.60472 -5831.20901 298.05052 DYNA PROP> 21.12437 -3778.64030 2091.62537 18.96399 1181.97878 DYNA INTERN> 650.54476 959.87734 0.00000 382.63057 282.27602 DYNA EXTERN> -1840.20763 -3705.29587 0.00000 -2561.03422 0.00000 DYNA PRESS> 0.00000 -787.98585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078000 UPDECI: Nonbond update at step 1078020 UPDECI: Nonbond update at step 1078040 UPDECI: Nonbond update at step 1078060 UPDECI: Nonbond update at step 1078080 DYNA> 1078100 2156.20000 -3798.00966 2052.72647 -5850.73613 300.85305 DYNA PROP> 20.82042 -3776.70245 2109.30176 21.30721 2158.68253 DYNA INTERN> 651.66011 937.84639 0.00000 374.48493 312.96551 DYNA EXTERN> -1819.33030 -3749.40384 0.00000 -2558.95894 0.00000 DYNA PRESS> 0.00000 -1439.12169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078100 UPDECI: Nonbond update at step 1078120 UPDECI: Nonbond update at step 1078140 UPDECI: Nonbond update at step 1078160 UPDECI: Nonbond update at step 1078180 DYNA> 1078200 2156.40000 -3797.62694 2029.54387 -5827.17082 297.45535 DYNA PROP> 20.97854 -3777.11402 2087.00206 20.51292 2526.51986 DYNA INTERN> 653.25661 973.85419 0.00000 382.89383 308.42762 DYNA EXTERN> -1858.33801 -3712.98435 0.00000 -2574.28071 0.00000 DYNA PRESS> 0.00000 -1684.34658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1078200 2156.40000 -3797.62694 2029.54387 -5827.17082 297.45535 DYNA PROP> 20.97854 -3777.79708 2087.00206 19.82986 2526.51986 DYNA INTERN> 653.25661 973.85419 0.00000 382.89383 308.42762 DYNA EXTERN> -1858.33801 -3712.98435 0.00000 -2574.28071 0.00000 DYNA PRESS> 0.00000 -1684.34658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078200 UPDECI: Nonbond update at step 1078220 UPDECI: Nonbond update at step 1078240 UPDECI: Nonbond update at step 1078260 UPDECI: Nonbond update at step 1078280 DYNA> 1078300 2156.60000 -3795.54839 2009.29012 -5804.83851 294.48690 DYNA PROP> 21.58562 -3777.99932 2069.62854 17.54906 2661.18795 DYNA INTERN> 680.45681 931.91023 0.00000 376.55582 316.34945 DYNA EXTERN> -1823.88723 -3722.69052 0.00000 -2563.53307 0.00000 DYNA PRESS> 0.00000 -1774.12530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078300 UPDECI: Nonbond update at step 1078320 UPDECI: Nonbond update at step 1078340 UPDECI: Nonbond update at step 1078360 UPDECI: Nonbond update at step 1078380 DYNA> 1078400 2156.80000 -3797.41184 2022.01190 -5819.42374 296.35144 DYNA PROP> 21.02933 -3777.54979 2079.80202 19.86205 2860.83982 DYNA INTERN> 650.90227 971.20350 0.00000 383.72394 298.13209 DYNA EXTERN> -1855.18773 -3701.47102 0.00000 -2566.72680 0.00000 DYNA PRESS> 0.00000 -1907.22655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1078400 2156.80000 -3797.41184 2022.01190 -5819.42374 296.35144 DYNA PROP> 21.02933 -3776.85224 2079.80202 20.55960 2860.83982 DYNA INTERN> 650.90227 971.20350 0.00000 383.72394 298.13209 DYNA EXTERN> -1855.18773 -3701.47102 0.00000 -2566.72680 0.00000 DYNA PRESS> 0.00000 -1907.22655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078400 UPDECI: Nonbond update at step 1078420 UPDECI: Nonbond update at step 1078440 UPDECI: Nonbond update at step 1078460 UPDECI: Nonbond update at step 1078480 DYNA> 1078500 2157.00000 -3797.90436 2066.98746 -5864.89182 302.94318 DYNA PROP> 20.83942 -3776.07141 2123.13818 21.83295 1548.72921 DYNA INTERN> 669.15123 962.29824 0.00000 360.25788 298.93073 DYNA EXTERN> -1886.46855 -3723.80116 0.00000 -2545.26018 0.00000 DYNA PRESS> 0.00000 -1032.48614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078500 UPDECI: Nonbond update at step 1078520 UPDECI: Nonbond update at step 1078540 UPDECI: Nonbond update at step 1078560 UPDECI: Nonbond update at step 1078580 DYNA> 1078600 2157.20000 -3794.76088 2037.04298 -5831.80386 298.55444 DYNA PROP> 21.38795 -3775.69825 2096.33772 19.06262 2682.77236 DYNA INTERN> 666.34438 950.33071 0.00000 381.63512 300.78024 DYNA EXTERN> -1853.66670 -3748.34401 0.00000 -2528.88360 0.00000 DYNA PRESS> 0.00000 -1788.51491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1078600 2157.20000 -3794.76088 2037.04298 -5831.80386 298.55444 DYNA PROP> 21.38795 -3771.69927 2096.33772 23.06160 2682.77236 DYNA INTERN> 666.34438 950.33071 0.00000 381.63512 300.78024 DYNA EXTERN> -1853.66670 -3748.34401 0.00000 -2528.88360 0.00000 DYNA PRESS> 0.00000 -1788.51491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078600 UPDECI: Nonbond update at step 1078620 UPDECI: Nonbond update at step 1078640 UPDECI: Nonbond update at step 1078660 UPDECI: Nonbond update at step 1078680 DYNA> 1078700 2157.40000 -3794.87394 1987.91769 -5782.79163 291.35450 DYNA PROP> 21.38610 -3776.52956 2047.33091 18.34438 1566.56919 DYNA INTERN> 692.84880 956.01369 0.00000 382.96498 307.58129 DYNA EXTERN> -1839.52568 -3730.13391 0.00000 -2552.54080 0.00000 DYNA PRESS> 0.00000 -1044.37946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078700 UPDECI: Nonbond update at step 1078720 UPDECI: Nonbond update at step 1078740 UPDECI: Nonbond update at step 1078760 UPDECI: Nonbond update at step 1078780 DYNA> 1078800 2157.60000 -3798.06610 2041.91540 -5839.98150 299.26855 DYNA PROP> 21.07051 -3777.44170 2099.03435 20.62440 1951.60789 DYNA INTERN> 654.86413 963.36671 0.00000 364.88610 301.03006 DYNA EXTERN> -1841.83106 -3709.50161 0.00000 -2572.79582 0.00000 DYNA PRESS> 0.00000 -1301.07193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1078800 2157.60000 -3798.06610 2041.91540 -5839.98150 299.26855 DYNA PROP> 21.07051 -3780.34907 2099.03435 17.71703 1951.60789 DYNA INTERN> 654.86413 963.36671 0.00000 364.88610 301.03006 DYNA EXTERN> -1841.83106 -3709.50161 0.00000 -2572.79582 0.00000 DYNA PRESS> 0.00000 -1301.07193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078800 UPDECI: Nonbond update at step 1078820 UPDECI: Nonbond update at step 1078840 UPDECI: Nonbond update at step 1078860 UPDECI: Nonbond update at step 1078880 DYNA> 1078900 2157.80000 -3795.21557 2009.37661 -5804.59218 294.49958 DYNA PROP> 21.59220 -3777.71308 2069.19296 17.50249 2478.96345 DYNA INTERN> 704.00788 928.79908 0.00000 379.93234 301.34703 DYNA EXTERN> -1847.32429 -3703.45291 0.00000 -2567.90130 0.00000 DYNA PRESS> 0.00000 -1652.64230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1078900 UPDECI: Nonbond update at step 1078920 UPDECI: Nonbond update at step 1078940 UPDECI: Nonbond update at step 1078960 UPDECI: Nonbond update at step 1078980 DYNA> 1079000 2158.00000 -3796.53344 2037.94948 -5834.48292 298.68730 DYNA PROP> 21.09905 -3777.36219 2096.15039 19.17124 1983.98748 DYNA INTERN> 655.99976 994.59101 0.00000 356.90841 295.11796 DYNA EXTERN> -1868.00993 -3702.19507 0.00000 -2566.89505 0.00000 DYNA PRESS> 0.00000 -1322.65832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2158.00000 -3796.35074 2036.53765 -5832.88839 298.48037 AVER PROP> 21.25050 -3776.88819 2094.92865 19.46255 2069.95482 AVER INTERN> 667.03197 947.18738 0.00000 373.81404 300.95083 AVER EXTERN> -1840.73502 -3722.93559 0.00000 -2558.20201 0.00000 AVER PRESS> 0.00000 -1379.96988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2158.00000 1.20433 24.45555 24.95141 3.58427 FLUC PROP> 0.21093 0.66825 23.89080 1.11380 689.09055 FLUC INTERN> 17.04466 21.45685 0.00000 11.77309 12.20906 FLUC EXTERN> 21.68949 19.76360 0.00000 12.14057 0.00000 FLUC PRESS> 0.00000 459.39370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.98516037E-05 3.98516037E-05 E AT STEP 0 : -3776.9081 -3776.9081 CORR. COEFFICIENT : 1.72153532E-02 1.72153532E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1079000 2158.00000 -3796.53344 2037.94948 -5834.48292 298.68730 DYNA PROP> 21.09905 -3779.61706 2096.15039 16.91638 1983.98748 DYNA INTERN> 655.99976 994.59101 0.00000 356.90841 295.11796 DYNA EXTERN> -1868.00993 -3702.19507 0.00000 -2566.89505 0.00000 DYNA PRESS> 0.00000 -1322.65832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079000 UPDECI: Nonbond update at step 1079020 UPDECI: Nonbond update at step 1079040 UPDECI: Nonbond update at step 1079060 UPDECI: Nonbond update at step 1079080 DYNA> 1079100 2158.20000 -3797.19041 2048.31934 -5845.50975 300.20713 DYNA PROP> 20.93882 -3776.42938 2105.06346 20.76103 4128.16542 DYNA INTERN> 684.65083 948.99923 0.00000 373.01802 301.26791 DYNA EXTERN> -1878.11642 -3716.39942 0.00000 -2558.92990 0.00000 DYNA PRESS> 0.00000 -2752.11028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079100 UPDECI: Nonbond update at step 1079120 UPDECI: Nonbond update at step 1079140 UPDECI: Nonbond update at step 1079160 UPDECI: Nonbond update at step 1079180 DYNA> 1079200 2158.40000 -3794.60049 2021.27610 -5815.87660 296.24360 DYNA PROP> 21.40282 -3775.32615 2079.53120 19.27435 1710.04447 DYNA INTERN> 675.62553 971.19376 0.00000 362.20533 295.71710 DYNA EXTERN> -1857.02599 -3717.88261 0.00000 -2545.70972 0.00000 DYNA PRESS> 0.00000 -1140.02965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1079200 2158.40000 -3794.60049 2021.27610 -5815.87660 296.24360 DYNA PROP> 21.40282 -3777.57352 2079.53120 17.02698 1710.04447 DYNA INTERN> 675.62553 971.19376 0.00000 362.20533 295.71710 DYNA EXTERN> -1857.02599 -3717.88261 0.00000 -2545.70972 0.00000 DYNA PRESS> 0.00000 -1140.02965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079200 UPDECI: Nonbond update at step 1079220 UPDECI: Nonbond update at step 1079240 UPDECI: Nonbond update at step 1079260 UPDECI: Nonbond update at step 1079280 DYNA> 1079300 2158.60000 -3793.96303 2057.30390 -5851.26693 301.52393 DYNA PROP> 21.24117 -3775.25578 2115.64949 18.70725 2272.64062 DYNA INTERN> 683.67295 902.22570 0.00000 363.53018 305.19855 DYNA EXTERN> -1813.32280 -3762.32720 0.00000 -2530.24430 0.00000 DYNA PRESS> 0.00000 -1515.09375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079300 UPDECI: Nonbond update at step 1079320 UPDECI: Nonbond update at step 1079340 UPDECI: Nonbond update at step 1079360 UPDECI: Nonbond update at step 1079380 DYNA> 1079400 2158.80000 -3796.52502 2055.95028 -5852.47530 301.32554 DYNA PROP> 21.04553 -3776.04403 2112.90532 20.48099 2633.01194 DYNA INTERN> 658.70836 894.69538 0.00000 384.66374 319.53611 DYNA EXTERN> -1836.86594 -3716.34264 0.00000 -2556.87030 0.00000 DYNA PRESS> 0.00000 -1755.34129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1079400 2158.80000 -3796.52502 2055.95028 -5852.47530 301.32554 DYNA PROP> 21.04553 -3774.12927 2112.90532 22.39575 2633.01194 DYNA INTERN> 658.70836 894.69538 0.00000 384.66374 319.53611 DYNA EXTERN> -1836.86594 -3716.34264 0.00000 -2556.87030 0.00000 DYNA PRESS> 0.00000 -1755.34129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079400 UPDECI: Nonbond update at step 1079420 UPDECI: Nonbond update at step 1079440 UPDECI: Nonbond update at step 1079460 UPDECI: Nonbond update at step 1079480 DYNA> 1079500 2159.00000 -3796.53924 2060.75136 -5857.29060 302.02920 DYNA PROP> 21.20914 -3776.13168 2118.25708 20.40756 3328.57637 DYNA INTERN> 679.05207 934.64691 0.00000 370.27785 288.15888 DYNA EXTERN> -1862.44491 -3703.77248 0.00000 -2563.20891 0.00000 DYNA PRESS> 0.00000 -2219.05091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079500 UPDECI: Nonbond update at step 1079520 UPDECI: Nonbond update at step 1079540 UPDECI: Nonbond update at step 1079560 UPDECI: Nonbond update at step 1079580 DYNA> 1079600 2159.20000 -3795.04166 2012.11864 -5807.16030 294.90146 DYNA PROP> 21.42462 -3775.71859 2070.67568 19.32307 1504.39068 DYNA INTERN> 678.64303 929.43627 0.00000 344.27517 321.89268 DYNA EXTERN> -1810.63973 -3707.93793 0.00000 -2562.82979 0.00000 DYNA PRESS> 0.00000 -1002.92712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1079600 2159.20000 -3795.04166 2012.11864 -5807.16030 294.90146 DYNA PROP> 21.42462 -3779.92716 2070.67568 15.11450 1504.39068 DYNA INTERN> 678.64303 929.43627 0.00000 344.27517 321.89268 DYNA EXTERN> -1810.63973 -3707.93793 0.00000 -2562.82979 0.00000 DYNA PRESS> 0.00000 -1002.92712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079600 UPDECI: Nonbond update at step 1079620 UPDECI: Nonbond update at step 1079640 UPDECI: Nonbond update at step 1079660 UPDECI: Nonbond update at step 1079680 DYNA> 1079700 2159.40000 -3793.79297 2024.23262 -5818.02559 296.67692 DYNA PROP> 21.24430 -3775.08699 2083.18810 18.70599 2657.63133 DYNA INTERN> 672.83768 923.35478 0.00000 372.87600 310.35782 DYNA EXTERN> -1852.54286 -3690.36388 0.00000 -2554.54514 0.00000 DYNA PRESS> 0.00000 -1771.75422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079700 UPDECI: Nonbond update at step 1079720 UPDECI: Nonbond update at step 1079740 UPDECI: Nonbond update at step 1079760 UPDECI: Nonbond update at step 1079780 DYNA> 1079800 2159.60000 -3793.82983 2042.02133 -5835.85116 299.28408 DYNA PROP> 21.37253 -3774.85379 2101.02714 18.97604 2943.56606 DYNA INTERN> 698.72341 934.96419 0.00000 369.12671 270.79077 DYNA EXTERN> -1843.80386 -3707.98725 0.00000 -2557.66514 0.00000 DYNA PRESS> 0.00000 -1962.37737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1079800 2159.60000 -3793.82983 2042.02133 -5835.85116 299.28408 DYNA PROP> 21.37253 -3778.84466 2101.02714 14.98517 2943.56606 DYNA INTERN> 698.72341 934.96419 0.00000 369.12671 270.79077 DYNA EXTERN> -1843.80386 -3707.98725 0.00000 -2557.66514 0.00000 DYNA PRESS> 0.00000 -1962.37737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079800 UPDECI: Nonbond update at step 1079820 UPDECI: Nonbond update at step 1079840 UPDECI: Nonbond update at step 1079860 UPDECI: Nonbond update at step 1079880 DYNA> 1079900 2159.80000 -3794.41779 2016.29706 -5810.71485 295.51386 DYNA PROP> 21.17483 -3774.59629 2075.03799 19.82150 1986.89347 DYNA INTERN> 645.66925 973.35426 0.00000 380.32807 310.90025 DYNA EXTERN> -1847.00936 -3716.13653 0.00000 -2557.82078 0.00000 DYNA PRESS> 0.00000 -1324.59565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1079900 UPDECI: Nonbond update at step 1079920 UPDECI: Nonbond update at step 1079940 UPDECI: Nonbond update at step 1079960 UPDECI: Nonbond update at step 1079980 DYNA> 1080000 2160.00000 -3795.62850 2078.11771 -5873.74621 304.57446 DYNA PROP> 20.79830 -3773.79643 2134.66852 21.83207 2149.14566 DYNA INTERN> 644.74372 932.53879 0.00000 387.85996 289.32877 DYNA EXTERN> -1850.10534 -3712.25564 0.00000 -2565.85646 0.00000 DYNA PRESS> 0.00000 -1432.76377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2160.00000 -3794.91646 2034.64429 -5829.56075 298.20288 AVER PROP> 21.25407 -3775.48737 2092.92799 19.42909 2069.02428 AVER INTERN> 668.54194 941.77487 0.00000 369.88582 305.41311 AVER EXTERN> -1844.50543 -3715.88958 0.00000 -2554.78148 0.00000 AVER PRESS> 0.00000 -1379.34952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2160.00000 1.26665 23.25335 24.01328 3.40807 FLUC PROP> 0.19667 0.83727 22.57745 1.09571 780.03065 FLUC INTERN> 17.93795 21.03737 0.00000 13.54410 12.72433 FLUC EXTERN> 18.85178 17.32067 0.00000 9.25290 0.00000 FLUC PRESS> 0.00000 520.02043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.22174250E-03 2.22174250E-03 E AT STEP 0 : -3776.5994 -3776.5994 CORR. COEFFICIENT : 0.76601747 0.76601747 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1080000 2160.00000 -3795.62850 2078.11771 -5873.74621 304.57446 DYNA PROP> 20.79830 -3776.42940 2134.66852 19.19911 2149.14566 DYNA INTERN> 644.74372 932.53879 0.00000 387.85996 289.32877 DYNA EXTERN> -1850.10534 -3712.25564 0.00000 -2565.85646 0.00000 DYNA PRESS> 0.00000 -1432.76377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080000 UPDECI: Nonbond update at step 1080020 UPDECI: Nonbond update at step 1080040 UPDECI: Nonbond update at step 1080060 UPDECI: Nonbond update at step 1080080 DYNA> 1080100 2160.20000 -3793.40662 2045.07943 -5838.48605 299.73228 DYNA PROP> 21.30107 -3773.50656 2103.26917 19.90006 2736.04399 DYNA INTERN> 671.92551 962.35193 0.00000 372.76792 273.12443 DYNA EXTERN> -1841.19042 -3723.63326 0.00000 -2553.83215 0.00000 DYNA PRESS> 0.00000 -1824.02933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080100 UPDECI: Nonbond update at step 1080120 UPDECI: Nonbond update at step 1080140 UPDECI: Nonbond update at step 1080160 UPDECI: Nonbond update at step 1080180 DYNA> 1080200 2160.40000 -3793.96060 2052.86524 -5846.82584 300.87339 DYNA PROP> 21.30830 -3773.87798 2111.02023 20.08262 1199.40900 DYNA INTERN> 688.51995 924.95956 0.00000 358.26456 299.60632 DYNA EXTERN> -1836.76281 -3725.81189 0.00000 -2555.60152 0.00000 DYNA PRESS> 0.00000 -799.60600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1080200 2160.40000 -3793.96060 2052.86524 -5846.82584 300.87339 DYNA PROP> 21.30830 -3781.67687 2111.02023 12.28374 1199.40900 DYNA INTERN> 688.51995 924.95956 0.00000 358.26456 299.60632 DYNA EXTERN> -1836.76281 -3725.81189 0.00000 -2555.60152 0.00000 DYNA PRESS> 0.00000 -799.60600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080200 UPDECI: Nonbond update at step 1080220 UPDECI: Nonbond update at step 1080240 UPDECI: Nonbond update at step 1080260 UPDECI: Nonbond update at step 1080280 DYNA> 1080300 2160.60000 -3792.74964 2041.61507 -5834.36471 299.22453 DYNA PROP> 21.48887 -3773.79247 2100.87716 18.95717 2112.36525 DYNA INTERN> 661.88058 921.93205 0.00000 390.37584 307.30779 DYNA EXTERN> -1827.64509 -3728.75977 0.00000 -2559.45611 0.00000 DYNA PRESS> 0.00000 -1408.24350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080300 UPDECI: Nonbond update at step 1080320 UPDECI: Nonbond update at step 1080340 UPDECI: Nonbond update at step 1080360 UPDECI: Nonbond update at step 1080380 DYNA> 1080400 2160.80000 -3793.67083 2038.83718 -5832.50801 298.81740 DYNA PROP> 21.14164 -3773.70697 2096.90115 19.96386 3150.20717 DYNA INTERN> 670.09427 939.21698 0.00000 396.45595 280.10486 DYNA EXTERN> -1834.70455 -3733.29452 0.00000 -2550.38101 0.00000 DYNA PRESS> 0.00000 -2100.13811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1080400 2160.80000 -3793.67083 2038.83718 -5832.50801 298.81740 DYNA PROP> 21.14164 -3776.12736 2096.90115 17.54347 3150.20717 DYNA INTERN> 670.09427 939.21698 0.00000 396.45595 280.10486 DYNA EXTERN> -1834.70455 -3733.29452 0.00000 -2550.38101 0.00000 DYNA PRESS> 0.00000 -2100.13811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080400 UPDECI: Nonbond update at step 1080420 UPDECI: Nonbond update at step 1080440 UPDECI: Nonbond update at step 1080460 UPDECI: Nonbond update at step 1080480 DYNA> 1080500 2161.00000 -3794.00668 2037.56123 -5831.56791 298.63039 DYNA PROP> 20.86521 -3773.21177 2094.76460 20.79490 1434.91934 DYNA INTERN> 630.01093 967.63500 0.00000 382.66320 326.91976 DYNA EXTERN> -1859.26891 -3746.48946 0.00000 -2533.03843 0.00000 DYNA PRESS> 0.00000 -956.61289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080500 UPDECI: Nonbond update at step 1080520 UPDECI: Nonbond update at step 1080540 UPDECI: Nonbond update at step 1080560 UPDECI: Nonbond update at step 1080580 DYNA> 1080600 2161.20000 -3791.61706 2031.49779 -5823.11485 297.74172 DYNA PROP> 21.29160 -3772.79557 2089.91090 18.82149 1761.83205 DYNA INTERN> 660.92585 911.72462 0.00000 372.32311 324.61595 DYNA EXTERN> -1789.38864 -3774.77789 0.00000 -2528.53786 0.00000 DYNA PRESS> 0.00000 -1174.55470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1080600 2161.20000 -3791.61706 2031.49779 -5823.11485 297.74172 DYNA PROP> 21.29160 -3777.61540 2089.91090 14.00166 1761.83205 DYNA INTERN> 660.92585 911.72462 0.00000 372.32311 324.61595 DYNA EXTERN> -1789.38864 -3774.77789 0.00000 -2528.53786 0.00000 DYNA PRESS> 0.00000 -1174.55470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080600 UPDECI: Nonbond update at step 1080620 UPDECI: Nonbond update at step 1080640 UPDECI: Nonbond update at step 1080660 UPDECI: Nonbond update at step 1080680 DYNA> 1080700 2161.40000 -3789.68720 2031.18621 -5820.87341 297.69605 DYNA PROP> 21.51220 -3772.42517 2091.86250 17.26203 2761.75797 DYNA INTERN> 687.61197 993.45334 0.00000 379.26374 292.15852 DYNA EXTERN> -1898.48910 -3726.09506 0.00000 -2548.77682 0.00000 DYNA PRESS> 0.00000 -1841.17198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080700 UPDECI: Nonbond update at step 1080720 UPDECI: Nonbond update at step 1080740 UPDECI: Nonbond update at step 1080760 UPDECI: Nonbond update at step 1080780 DYNA> 1080800 2161.60000 -3790.14309 2043.93654 -5834.07963 299.56477 DYNA PROP> 21.37305 -3771.93120 2103.49167 18.21188 -369.96554 DYNA INTERN> 664.74824 928.57631 0.00000 389.37124 308.16259 DYNA EXTERN> -1849.26032 -3740.75005 0.00000 -2534.92764 0.00000 DYNA PRESS> 0.00000 246.64370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1080800 2161.60000 -3790.14309 2043.93654 -5834.07963 299.56477 DYNA PROP> 21.37305 -3767.71784 2103.49167 22.42525 -369.96554 DYNA INTERN> 664.74824 928.57631 0.00000 389.37124 308.16259 DYNA EXTERN> -1849.26032 -3740.75005 0.00000 -2534.92764 0.00000 DYNA PRESS> 0.00000 246.64370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080800 UPDECI: Nonbond update at step 1080820 UPDECI: Nonbond update at step 1080840 UPDECI: Nonbond update at step 1080860 UPDECI: Nonbond update at step 1080880 DYNA> 1080900 2161.80000 -3790.33237 2015.52181 -5805.85418 295.40024 DYNA PROP> 21.51037 -3771.81522 2074.46065 18.51715 2368.25580 DYNA INTERN> 687.55282 948.69516 0.00000 358.76431 297.92325 DYNA EXTERN> -1821.22031 -3742.00358 0.00000 -2535.56582 0.00000 DYNA PRESS> 0.00000 -1578.83720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1080900 UPDECI: Nonbond update at step 1080920 UPDECI: Nonbond update at step 1080940 UPDECI: Nonbond update at step 1080960 UPDECI: Nonbond update at step 1080980 DYNA> 1081000 2162.00000 -3790.26128 2025.55548 -5815.81675 296.87080 DYNA PROP> 21.50055 -3772.26695 2084.75523 17.99433 1855.70825 DYNA INTERN> 685.71809 964.86866 0.00000 368.32796 299.37987 DYNA EXTERN> -1823.30774 -3766.52853 0.00000 -2544.27507 0.00000 DYNA PRESS> 0.00000 -1237.13883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2162.00000 -3792.38338 2039.34318 -5831.72656 298.89156 AVER PROP> 21.28941 -3772.90562 2097.78769 19.47776 2095.69059 AVER INTERN> 669.78306 941.71522 0.00000 378.40928 297.22683 AVER EXTERN> -1844.59816 -3728.41269 0.00000 -2545.85010 0.00000 AVER PRESS> 0.00000 -1397.12706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2162.00000 1.35598 24.47805 25.17025 3.58757 FLUC PROP> 0.22403 0.79109 23.82479 1.17860 878.14274 FLUC INTERN> 17.40167 21.34870 0.00000 11.18109 11.92055 FLUC EXTERN> 19.77392 20.34967 0.00000 10.69163 0.00000 FLUC PRESS> 0.00000 585.42850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.36564317E-03 2.36564317E-03 E AT STEP 0 : -3774.0896 -3774.0896 CORR. COEFFICIENT : 0.86324041 0.86324041 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1081000 2162.00000 -3790.26128 2025.55548 -5815.81675 296.87080 DYNA PROP> 21.50055 -3773.38319 2084.75523 16.87809 1855.70825 DYNA INTERN> 685.71809 964.86866 0.00000 368.32796 299.37987 DYNA EXTERN> -1823.30774 -3766.52853 0.00000 -2544.27507 0.00000 DYNA PRESS> 0.00000 -1237.13883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081000 UPDECI: Nonbond update at step 1081020 UPDECI: Nonbond update at step 1081040 UPDECI: Nonbond update at step 1081060 UPDECI: Nonbond update at step 1081080 DYNA> 1081100 2162.20000 -3791.11876 2043.79498 -5834.91374 299.54403 DYNA PROP> 21.45393 -3772.98990 2102.97772 18.12886 1596.08529 DYNA INTERN> 661.05132 927.09463 0.00000 388.12638 310.95310 DYNA EXTERN> -1838.08338 -3729.99474 0.00000 -2554.06106 0.00000 DYNA PRESS> 0.00000 -1064.05686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081100 UPDECI: Nonbond update at step 1081120 UPDECI: Nonbond update at step 1081140 UPDECI: Nonbond update at step 1081160 UPDECI: Nonbond update at step 1081180 DYNA> 1081200 2162.40000 -3793.75394 2048.17253 -5841.92646 300.18561 DYNA PROP> 21.04073 -3772.86850 2105.42339 20.88544 2770.62162 DYNA INTERN> 673.86429 930.24706 0.00000 375.57236 281.81106 DYNA EXTERN> -1851.04902 -3693.81661 0.00000 -2558.55560 0.00000 DYNA PRESS> 0.00000 -1847.08108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1081200 2162.40000 -3793.75394 2048.17253 -5841.92646 300.18561 DYNA PROP> 21.04073 -3773.37569 2105.42339 20.37824 2770.62162 DYNA INTERN> 673.86429 930.24706 0.00000 375.57236 281.81106 DYNA EXTERN> -1851.04902 -3693.81661 0.00000 -2558.55560 0.00000 DYNA PRESS> 0.00000 -1847.08108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081200 UPDECI: Nonbond update at step 1081220 UPDECI: Nonbond update at step 1081240 UPDECI: Nonbond update at step 1081260 UPDECI: Nonbond update at step 1081280 DYNA> 1081300 2162.60000 -3793.16716 2055.24919 -5848.41635 301.22279 DYNA PROP> 21.09240 -3772.31215 2112.48532 20.85501 1443.33411 DYNA INTERN> 650.16535 939.26533 0.00000 402.82785 281.93192 DYNA EXTERN> -1849.21433 -3727.27294 0.00000 -2546.11953 0.00000 DYNA PRESS> 0.00000 -962.22274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081300 UPDECI: Nonbond update at step 1081320 UPDECI: Nonbond update at step 1081340 UPDECI: Nonbond update at step 1081360 UPDECI: Nonbond update at step 1081380 DYNA> 1081400 2162.80000 -3792.04724 2053.70372 -5845.75096 300.99628 DYNA PROP> 21.21749 -3771.31623 2111.69036 20.73101 2067.60686 DYNA INTERN> 663.28678 957.31702 0.00000 381.44629 282.52364 DYNA EXTERN> -1856.48130 -3735.51186 0.00000 -2538.33153 0.00000 DYNA PRESS> 0.00000 -1378.40457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1081400 2162.80000 -3792.04724 2053.70372 -5845.75096 300.99628 DYNA PROP> 21.21749 -3765.20369 2111.69036 26.84355 2067.60686 DYNA INTERN> 663.28678 957.31702 0.00000 381.44629 282.52364 DYNA EXTERN> -1856.48130 -3735.51186 0.00000 -2538.33153 0.00000 DYNA PRESS> 0.00000 -1378.40457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081400 UPDECI: Nonbond update at step 1081420 UPDECI: Nonbond update at step 1081440 UPDECI: Nonbond update at step 1081460 UPDECI: Nonbond update at step 1081480 DYNA> 1081500 2163.00000 -3793.15016 2049.60351 -5842.75368 300.39534 DYNA PROP> 21.08711 -3772.48576 2107.09029 20.66440 1740.59461 DYNA INTERN> 662.32480 939.27729 0.00000 375.68405 298.92119 DYNA EXTERN> -1873.17407 -3699.83485 0.00000 -2545.95208 0.00000 DYNA PRESS> 0.00000 -1160.39641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081500 UPDECI: Nonbond update at step 1081520 UPDECI: Nonbond update at step 1081540 UPDECI: Nonbond update at step 1081560 UPDECI: Nonbond update at step 1081580 DYNA> 1081600 2163.20000 -3791.79322 2037.17298 -5828.96619 298.57349 DYNA PROP> 21.43034 -3771.69815 2095.95265 20.09506 2905.08445 DYNA INTERN> 671.31935 958.12307 0.00000 398.43758 278.59632 DYNA EXTERN> -1845.64321 -3758.08539 0.00000 -2531.71391 0.00000 DYNA PRESS> 0.00000 -1936.72297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1081600 2163.20000 -3791.79322 2037.17298 -5828.96619 298.57349 DYNA PROP> 21.43034 -3766.33828 2095.95265 25.45494 2905.08445 DYNA INTERN> 671.31935 958.12307 0.00000 398.43758 278.59632 DYNA EXTERN> -1845.64321 -3758.08539 0.00000 -2531.71391 0.00000 DYNA PRESS> 0.00000 -1936.72297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081600 UPDECI: Nonbond update at step 1081620 UPDECI: Nonbond update at step 1081640 UPDECI: Nonbond update at step 1081660 UPDECI: Nonbond update at step 1081680 DYNA> 1081700 2163.40000 -3792.27036 2018.95584 -5811.22620 295.90354 DYNA PROP> 21.27669 -3772.66614 2077.39699 19.60423 773.87595 DYNA INTERN> 653.93063 983.01973 0.00000 369.12628 289.80509 DYNA EXTERN> -1832.29379 -3734.07954 0.00000 -2540.73461 0.00000 DYNA PRESS> 0.00000 -515.91730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081700 UPDECI: Nonbond update at step 1081720 UPDECI: Nonbond update at step 1081740 UPDECI: Nonbond update at step 1081760 UPDECI: Nonbond update at step 1081780 DYNA> 1081800 2163.60000 -3790.25803 2028.82678 -5819.08481 297.35025 DYNA PROP> 21.70394 -3772.13616 2088.78794 18.12187 1004.19509 DYNA INTERN> 694.78123 892.10131 0.00000 378.33090 290.90287 DYNA EXTERN> -1779.96987 -3740.79260 0.00000 -2554.43864 0.00000 DYNA PRESS> 0.00000 -669.46339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1081800 2163.60000 -3790.25803 2028.82678 -5819.08481 297.35025 DYNA PROP> 21.70394 -3772.78628 2088.78794 17.47175 1004.19509 DYNA INTERN> 694.78123 892.10131 0.00000 378.33090 290.90287 DYNA EXTERN> -1779.96987 -3740.79260 0.00000 -2554.43864 0.00000 DYNA PRESS> 0.00000 -669.46339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081800 UPDECI: Nonbond update at step 1081820 UPDECI: Nonbond update at step 1081840 UPDECI: Nonbond update at step 1081860 UPDECI: Nonbond update at step 1081880 DYNA> 1081900 2163.80000 -3791.70964 2048.68804 -5840.39769 300.26117 DYNA PROP> 21.41315 -3772.56409 2107.15351 19.14555 2984.66542 DYNA INTERN> 691.23281 892.89496 0.00000 359.47537 324.31056 DYNA EXTERN> -1825.16986 -3705.57041 0.00000 -2577.57112 0.00000 DYNA PRESS> 0.00000 -1989.77694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1081900 UPDECI: Nonbond update at step 1081920 UPDECI: Nonbond update at step 1081940 UPDECI: Nonbond update at step 1081960 UPDECI: Nonbond update at step 1081980 DYNA> 1082000 2164.00000 -3794.11603 2052.32556 -5846.44159 300.79429 DYNA PROP> 20.95714 -3772.71653 2109.07593 21.39950 2132.28618 DYNA INTERN> 649.28276 948.24151 0.00000 364.69988 280.74914 DYNA EXTERN> -1810.41894 -3705.94827 0.00000 -2573.04766 0.00000 DYNA PRESS> 0.00000 -1421.52412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2164.00000 -3791.79806 2033.63916 -5825.43722 298.05556 AVER PROP> 21.30589 -3772.28521 2092.16973 19.51285 2108.86839 AVER INTERN> 670.79587 944.77086 0.00000 379.09696 299.67780 AVER EXTERN> -1842.31300 -3726.25218 0.00000 -2551.21352 0.00000 AVER PRESS> 0.00000 -1405.91226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2164.00000 1.21355 24.84260 25.59804 3.64100 FLUC PROP> 0.23890 0.37632 24.13241 1.28568 783.15996 FLUC INTERN> 17.81083 21.77426 0.00000 12.02251 12.41669 FLUC EXTERN> 21.03243 19.64047 0.00000 13.27302 0.00000 FLUC PRESS> 0.00000 522.10664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.52874052E-05 8.52874052E-05 E AT STEP 0 : -3772.3279 -3772.3279 CORR. COEFFICIENT : 6.54247312E-02 6.54247312E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1082000 2164.00000 -3794.11603 2052.32556 -5846.44159 300.79429 DYNA PROP> 20.95714 -3776.37488 2109.07593 17.74115 2132.28618 DYNA INTERN> 649.28276 948.24151 0.00000 364.69988 280.74914 DYNA EXTERN> -1810.41894 -3705.94827 0.00000 -2573.04766 0.00000 DYNA PRESS> 0.00000 -1421.52412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082000 UPDECI: Nonbond update at step 1082020 UPDECI: Nonbond update at step 1082040 UPDECI: Nonbond update at step 1082060 UPDECI: Nonbond update at step 1082080 DYNA> 1082100 2164.20000 -3791.77902 2047.96086 -5839.73988 300.15459 DYNA PROP> 21.55559 -3772.97662 2107.33344 18.80241 2682.23810 DYNA INTERN> 684.54565 908.93593 0.00000 388.07512 297.01489 DYNA EXTERN> -1841.62128 -3707.76545 0.00000 -2568.92474 0.00000 DYNA PRESS> 0.00000 -1788.15873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082100 UPDECI: Nonbond update at step 1082120 UPDECI: Nonbond update at step 1082140 UPDECI: Nonbond update at step 1082160 UPDECI: Nonbond update at step 1082180 DYNA> 1082200 2164.40000 -3792.13935 2006.12561 -5798.26497 294.02310 DYNA PROP> 21.46442 -3773.41584 2065.44524 18.72351 2374.38541 DYNA INTERN> 679.25871 937.89570 0.00000 371.86341 295.04427 DYNA EXTERN> -1815.03961 -3716.48012 0.00000 -2550.80733 0.00000 DYNA PRESS> 0.00000 -1582.92361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1082200 2164.40000 -3792.13935 2006.12561 -5798.26497 294.02310 DYNA PROP> 21.46442 -3768.14580 2065.44524 23.99355 2374.38541 DYNA INTERN> 679.25871 937.89570 0.00000 371.86341 295.04427 DYNA EXTERN> -1815.03961 -3716.48012 0.00000 -2550.80733 0.00000 DYNA PRESS> 0.00000 -1582.92361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082200 UPDECI: Nonbond update at step 1082220 UPDECI: Nonbond update at step 1082240 UPDECI: Nonbond update at step 1082260 UPDECI: Nonbond update at step 1082280 DYNA> 1082300 2164.60000 -3794.71186 2083.29397 -5878.00584 305.33311 DYNA PROP> 20.72449 -3772.48103 2139.61215 22.23083 1963.78666 DYNA INTERN> 626.17519 963.63464 0.00000 378.18331 294.87903 DYNA EXTERN> -1831.44949 -3757.83937 0.00000 -2551.58915 0.00000 DYNA PRESS> 0.00000 -1309.19110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082300 UPDECI: Nonbond update at step 1082320 UPDECI: Nonbond update at step 1082340 UPDECI: Nonbond update at step 1082360 UPDECI: Nonbond update at step 1082380 DYNA> 1082400 2164.80000 -3788.23644 1972.69579 -5760.93223 289.12354 DYNA PROP> 21.94105 -3773.02775 2035.26922 15.20869 2249.24832 DYNA INTERN> 707.76614 967.95975 0.00000 380.77143 315.91159 DYNA EXTERN> -1868.35843 -3716.90314 0.00000 -2548.07958 0.00000 DYNA PRESS> 0.00000 -1499.49888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1082400 2164.80000 -3788.23644 1972.69579 -5760.93223 289.12354 DYNA PROP> 21.94105 -3766.14292 2035.26922 22.09353 2249.24832 DYNA INTERN> 707.76614 967.95975 0.00000 380.77143 315.91159 DYNA EXTERN> -1868.35843 -3716.90314 0.00000 -2548.07958 0.00000 DYNA PRESS> 0.00000 -1499.49888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082400 UPDECI: Nonbond update at step 1082420 UPDECI: Nonbond update at step 1082440 UPDECI: Nonbond update at step 1082460 UPDECI: Nonbond update at step 1082480 DYNA> 1082500 2165.00000 -3791.66509 1998.35523 -5790.02032 292.88426 DYNA PROP> 21.10242 -3772.58260 2057.29797 19.08250 1237.26640 DYNA INTERN> 665.87147 969.48482 0.00000 373.84205 321.11963 DYNA EXTERN> -1837.76767 -3735.63214 0.00000 -2546.93849 0.00000 DYNA PRESS> 0.00000 -824.84427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082500 UPDECI: Nonbond update at step 1082520 UPDECI: Nonbond update at step 1082540 UPDECI: Nonbond update at step 1082560 UPDECI: Nonbond update at step 1082580 DYNA> 1082600 2165.20000 -3791.69290 2029.60419 -5821.29709 297.46419 DYNA PROP> 21.36135 -3771.48700 2087.72039 20.20589 1857.12364 DYNA INTERN> 648.52780 952.45691 0.00000 392.74833 311.40646 DYNA EXTERN> -1866.62143 -3721.33055 0.00000 -2538.48460 0.00000 DYNA PRESS> 0.00000 -1238.08243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1082600 2165.20000 -3791.69290 2029.60419 -5821.29709 297.46419 DYNA PROP> 21.36135 -3778.10476 2087.72039 13.58814 1857.12364 DYNA INTERN> 648.52780 952.45691 0.00000 392.74833 311.40646 DYNA EXTERN> -1866.62143 -3721.33055 0.00000 -2538.48460 0.00000 DYNA PRESS> 0.00000 -1238.08243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082600 UPDECI: Nonbond update at step 1082620 UPDECI: Nonbond update at step 1082640 UPDECI: Nonbond update at step 1082660 UPDECI: Nonbond update at step 1082680 DYNA> 1082700 2165.40000 -3788.95438 2038.15819 -5827.11257 298.71788 DYNA PROP> 21.55349 -3771.61747 2098.38196 17.33691 2153.22176 DYNA INTERN> 652.62999 938.75798 0.00000 353.45577 322.04277 DYNA EXTERN> -1811.47222 -3731.22314 0.00000 -2551.30373 0.00000 DYNA PRESS> 0.00000 -1435.48117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082700 UPDECI: Nonbond update at step 1082720 UPDECI: Nonbond update at step 1082740 UPDECI: Nonbond update at step 1082760 UPDECI: Nonbond update at step 1082780 DYNA> 1082800 2165.60000 -3791.78238 2065.34443 -5857.12681 302.70237 DYNA PROP> 20.93941 -3770.64158 2121.97813 21.14080 2157.56033 DYNA INTERN> 666.64771 909.90172 0.00000 388.36282 293.59379 DYNA EXTERN> -1840.80751 -3721.87601 0.00000 -2552.94933 0.00000 DYNA PRESS> 0.00000 -1438.37355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1082800 2165.60000 -3791.78238 2065.34443 -5857.12681 302.70237 DYNA PROP> 20.93941 -3770.19044 2121.97813 21.59194 2157.56033 DYNA INTERN> 666.64771 909.90172 0.00000 388.36282 293.59379 DYNA EXTERN> -1840.80751 -3721.87601 0.00000 -2552.94933 0.00000 DYNA PRESS> 0.00000 -1438.37355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082800 UPDECI: Nonbond update at step 1082820 UPDECI: Nonbond update at step 1082840 UPDECI: Nonbond update at step 1082860 UPDECI: Nonbond update at step 1082880 DYNA> 1082900 2165.80000 -3792.03447 2091.64408 -5883.67856 306.55692 DYNA PROP> 20.86327 -3770.50687 2148.12766 21.52760 1421.77874 DYNA INTERN> 635.56714 915.89825 0.00000 383.83034 290.96152 DYNA EXTERN> -1808.11254 -3759.25969 0.00000 -2542.56357 0.00000 DYNA PRESS> 0.00000 -947.85249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1082900 UPDECI: Nonbond update at step 1082920 UPDECI: Nonbond update at step 1082940 UPDECI: Nonbond update at step 1082960 UPDECI: Nonbond update at step 1082980 DYNA> 1083000 2166.00000 -3790.80170 2043.34539 -5834.14709 299.47813 DYNA PROP> 21.06257 -3770.91260 2100.90974 19.88910 3155.71731 DYNA INTERN> 657.40317 949.64036 0.00000 373.52300 287.31409 DYNA EXTERN> -1839.00082 -3709.47294 0.00000 -2553.55397 0.00000 DYNA PRESS> 0.00000 -2103.81154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2166.00000 -3791.53625 2038.42477 -5829.96103 298.75696 AVER PROP> 21.32426 -3772.04285 2096.90909 19.49340 2082.37204 AVER INTERN> 670.94524 940.11767 0.00000 374.93992 302.79803 AVER EXTERN> -1838.26888 -3728.82719 0.00000 -2551.66582 0.00000 AVER PRESS> 0.00000 -1388.24803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2166.00000 1.63078 28.17664 28.86998 4.12964 FLUC PROP> 0.25589 0.99295 27.47250 1.37878 704.14562 FLUC INTERN> 18.65290 20.60775 0.00000 11.26703 11.33852 FLUC EXTERN> 22.84947 19.87282 0.00000 8.60234 0.00000 FLUC PRESS> 0.00000 469.43041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.17566204E-03 3.17566204E-03 E AT STEP 0 : -3773.6323 -3773.6323 CORR. COEFFICIENT : 0.92324376 0.92324376 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1083000 2166.00000 -3790.80170 2043.34539 -5834.14709 299.47813 DYNA PROP> 21.06257 -3772.77622 2100.90974 18.02549 3155.71731 DYNA INTERN> 657.40317 949.64036 0.00000 373.52300 287.31409 DYNA EXTERN> -1839.00082 -3709.47294 0.00000 -2553.55397 0.00000 DYNA PRESS> 0.00000 -2103.81154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083000 UPDECI: Nonbond update at step 1083020 UPDECI: Nonbond update at step 1083040 UPDECI: Nonbond update at step 1083060 UPDECI: Nonbond update at step 1083080 DYNA> 1083100 2166.20000 -3790.64228 2062.37739 -5853.01966 302.26751 DYNA PROP> 21.25166 -3771.48140 2120.89795 19.16088 2925.19054 DYNA INTERN> 671.84623 922.78761 0.00000 390.30828 301.97559 DYNA EXTERN> -1829.86086 -3749.59219 0.00000 -2560.48432 0.00000 DYNA PRESS> 0.00000 -1950.12702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083100 UPDECI: Nonbond update at step 1083120 UPDECI: Nonbond update at step 1083140 UPDECI: Nonbond update at step 1083160 UPDECI: Nonbond update at step 1083180 DYNA> 1083200 2166.40000 -3790.19181 2020.45827 -5810.65008 296.12374 DYNA PROP> 21.02232 -3770.83146 2078.14279 19.36035 2240.11632 DYNA INTERN> 661.95496 946.97810 0.00000 363.37063 310.01146 DYNA EXTERN> -1830.73763 -3705.04926 0.00000 -2557.17835 0.00000 DYNA PRESS> 0.00000 -1493.41088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1083200 2166.40000 -3790.19181 2020.45827 -5810.65008 296.12374 DYNA PROP> 21.02232 -3774.31353 2078.14279 15.87828 2240.11632 DYNA INTERN> 661.95496 946.97810 0.00000 363.37063 310.01146 DYNA EXTERN> -1830.73763 -3705.04926 0.00000 -2557.17835 0.00000 DYNA PRESS> 0.00000 -1493.41088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083200 UPDECI: Nonbond update at step 1083220 UPDECI: Nonbond update at step 1083240 UPDECI: Nonbond update at step 1083260 UPDECI: Nonbond update at step 1083280 DYNA> 1083300 2166.60000 -3790.27468 1993.25372 -5783.52840 292.13657 DYNA PROP> 21.22368 -3770.95983 2051.71358 19.31485 1527.18724 DYNA INTERN> 677.40974 967.61247 0.00000 380.02396 288.50905 DYNA EXTERN> -1842.92069 -3682.98375 0.00000 -2571.17919 0.00000 DYNA PRESS> 0.00000 -1018.12483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083300 UPDECI: Nonbond update at step 1083320 UPDECI: Nonbond update at step 1083340 UPDECI: Nonbond update at step 1083360 UPDECI: Nonbond update at step 1083380 DYNA> 1083400 2166.80000 -3790.43481 2057.93960 -5848.37441 301.61710 DYNA PROP> 21.20079 -3770.86845 2116.28621 19.56636 1406.44551 DYNA INTERN> 631.70247 966.77045 0.00000 390.18574 295.31996 DYNA EXTERN> -1813.82145 -3753.56164 0.00000 -2564.96995 0.00000 DYNA PRESS> 0.00000 -937.63034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1083400 2166.80000 -3790.43481 2057.93960 -5848.37441 301.61710 DYNA PROP> 21.20079 -3776.97339 2116.28621 13.46142 1406.44551 DYNA INTERN> 631.70247 966.77045 0.00000 390.18574 295.31996 DYNA EXTERN> -1813.82145 -3753.56164 0.00000 -2564.96995 0.00000 DYNA PRESS> 0.00000 -937.63034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083400 UPDECI: Nonbond update at step 1083420 UPDECI: Nonbond update at step 1083440 UPDECI: Nonbond update at step 1083460 UPDECI: Nonbond update at step 1083480 DYNA> 1083500 2167.00000 -3791.00569 2034.59425 -5825.59994 298.19554 DYNA PROP> 21.02812 -3770.46036 2092.47156 20.54533 2606.04601 DYNA INTERN> 643.02700 937.27559 0.00000 387.95447 309.28456 DYNA EXTERN> -1813.64355 -3732.60139 0.00000 -2556.89663 0.00000 DYNA PRESS> 0.00000 -1737.36401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083500 UPDECI: Nonbond update at step 1083520 UPDECI: Nonbond update at step 1083540 UPDECI: Nonbond update at step 1083560 UPDECI: Nonbond update at step 1083580 DYNA> 1083600 2167.20000 -3787.16778 1995.91488 -5783.08265 292.52659 DYNA PROP> 21.29749 -3769.08457 2055.21911 18.08321 1046.38148 DYNA INTERN> 673.48148 945.42501 0.00000 387.18498 313.98082 DYNA EXTERN> -1872.82682 -3688.22211 0.00000 -2542.10600 0.00000 DYNA PRESS> 0.00000 -697.58765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1083600 2167.20000 -3787.16778 1995.91488 -5783.08265 292.52659 DYNA PROP> 21.29749 -3773.29806 2055.21911 13.86971 1046.38148 DYNA INTERN> 673.48148 945.42501 0.00000 387.18498 313.98082 DYNA EXTERN> -1872.82682 -3688.22211 0.00000 -2542.10600 0.00000 DYNA PRESS> 0.00000 -697.58765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083600 UPDECI: Nonbond update at step 1083620 UPDECI: Nonbond update at step 1083640 UPDECI: Nonbond update at step 1083660 UPDECI: Nonbond update at step 1083680 DYNA> 1083700 2167.40000 -3786.81374 2013.23208 -5800.04581 295.06465 DYNA PROP> 21.29756 -3768.32724 2072.49861 18.48650 1500.06779 DYNA INTERN> 672.39768 946.20001 0.00000 375.32278 302.42415 DYNA EXTERN> -1845.91092 -3722.35135 0.00000 -2528.12816 0.00000 DYNA PRESS> 0.00000 -1000.04519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083700 UPDECI: Nonbond update at step 1083720 UPDECI: Nonbond update at step 1083740 UPDECI: Nonbond update at step 1083760 UPDECI: Nonbond update at step 1083780 DYNA> 1083800 2167.60000 -3787.15473 2029.02653 -5816.18126 297.37952 DYNA PROP> 21.31982 -3768.45160 2088.17409 18.70312 2598.06164 DYNA INTERN> 654.68563 975.80241 0.00000 386.00959 297.00569 DYNA EXTERN> -1860.04717 -3744.11050 0.00000 -2525.52691 0.00000 DYNA PRESS> 0.00000 -1732.04109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1083800 2167.60000 -3787.15473 2029.02653 -5816.18126 297.37952 DYNA PROP> 21.31982 -3767.18245 2088.17409 19.97228 2598.06164 DYNA INTERN> 654.68563 975.80241 0.00000 386.00959 297.00569 DYNA EXTERN> -1860.04717 -3744.11050 0.00000 -2525.52691 0.00000 DYNA PRESS> 0.00000 -1732.04109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083800 UPDECI: Nonbond update at step 1083820 UPDECI: Nonbond update at step 1083840 UPDECI: Nonbond update at step 1083860 UPDECI: Nonbond update at step 1083880 DYNA> 1083900 2167.80000 -3788.85160 2034.95501 -5823.80661 298.24842 DYNA PROP> 21.16997 -3768.38563 2092.32898 20.46597 1829.36913 DYNA INTERN> 679.35124 900.05341 0.00000 391.53673 305.29822 DYNA EXTERN> -1853.71381 -3708.11092 0.00000 -2538.22149 0.00000 DYNA PRESS> 0.00000 -1219.57942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1083900 UPDECI: Nonbond update at step 1083920 UPDECI: Nonbond update at step 1083940 UPDECI: Nonbond update at step 1083960 UPDECI: Nonbond update at step 1083980 DYNA> 1084000 2168.00000 -3787.83917 2007.31306 -5795.15223 294.19714 DYNA PROP> 21.21225 -3768.25209 2065.20259 19.58708 1069.65164 DYNA INTERN> 678.81764 933.54352 0.00000 377.79153 307.99842 DYNA EXTERN> -1847.64680 -3721.41850 0.00000 -2524.23804 0.00000 DYNA PRESS> 0.00000 -713.10109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2168.00000 -3789.19329 2030.69097 -5819.88426 297.62347 AVER PROP> 21.22517 -3769.76773 2088.97187 19.42556 2074.55237 AVER INTERN> 664.60529 942.65359 0.00000 383.85814 300.00876 AVER EXTERN> -1839.80618 -3722.68007 0.00000 -2548.52380 0.00000 AVER PRESS> 0.00000 -1383.03492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2168.00000 1.68632 24.81867 25.41439 3.63749 FLUC PROP> 0.20232 1.33010 24.19245 1.10445 875.86680 FLUC INTERN> 17.15103 19.15769 0.00000 12.85104 12.20347 FLUC EXTERN> 21.52298 18.40812 0.00000 16.56271 0.00000 FLUC PRESS> 0.00000 583.91120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.19389202E-03 4.19389202E-03 E AT STEP 0 : -3771.8668 -3771.8668 CORR. COEFFICIENT : 0.91021218 0.91021218 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1084000 2168.00000 -3787.83917 2007.31306 -5795.15223 294.19714 DYNA PROP> 21.21225 -3770.62931 2065.20259 17.20986 1069.65164 DYNA INTERN> 678.81764 933.54352 0.00000 377.79153 307.99842 DYNA EXTERN> -1847.64680 -3721.41850 0.00000 -2524.23804 0.00000 DYNA PRESS> 0.00000 -713.10109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084000 UPDECI: Nonbond update at step 1084020 UPDECI: Nonbond update at step 1084040 UPDECI: Nonbond update at step 1084060 UPDECI: Nonbond update at step 1084080 DYNA> 1084100 2168.20000 -3789.43337 2052.82825 -5842.26162 300.86797 DYNA PROP> 21.19998 -3770.08400 2111.58501 19.34937 2408.77585 DYNA INTERN> 668.11891 963.43492 0.00000 362.32042 276.18957 DYNA EXTERN> -1857.61511 -3710.13167 0.00000 -2544.57866 0.00000 DYNA PRESS> 0.00000 -1605.85057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084100 UPDECI: Nonbond update at step 1084120 UPDECI: Nonbond update at step 1084140 UPDECI: Nonbond update at step 1084160 UPDECI: Nonbond update at step 1084180 DYNA> 1084200 2168.40000 -3790.77766 2035.75234 -5826.53000 298.36528 DYNA PROP> 21.13071 -3771.13669 2093.71229 19.64098 3679.61713 DYNA INTERN> 656.74630 932.15039 0.00000 378.62770 291.22423 DYNA EXTERN> -1826.24221 -3711.53406 0.00000 -2547.50234 0.00000 DYNA PRESS> 0.00000 -2453.07809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1084200 2168.40000 -3790.77766 2035.75234 -5826.53000 298.36528 DYNA PROP> 21.13071 -3767.36036 2093.71229 23.41730 3679.61713 DYNA INTERN> 656.74630 932.15039 0.00000 378.62770 291.22423 DYNA EXTERN> -1826.24221 -3711.53406 0.00000 -2547.50234 0.00000 DYNA PRESS> 0.00000 -2453.07809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084200 UPDECI: Nonbond update at step 1084220 UPDECI: Nonbond update at step 1084240 UPDECI: Nonbond update at step 1084260 UPDECI: Nonbond update at step 1084280 DYNA> 1084300 2168.60000 -3790.42225 2062.57292 -5852.99517 302.29617 DYNA PROP> 21.04810 -3770.00713 2119.68219 20.41512 1883.80113 DYNA INTERN> 657.50430 949.01791 0.00000 359.80099 299.41604 DYNA EXTERN> -1850.78154 -3714.55846 0.00000 -2553.39442 0.00000 DYNA PRESS> 0.00000 -1255.86742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084300 UPDECI: Nonbond update at step 1084320 UPDECI: Nonbond update at step 1084340 UPDECI: Nonbond update at step 1084360 UPDECI: Nonbond update at step 1084380 DYNA> 1084400 2168.80000 -3788.21453 2037.26251 -5825.47705 298.58661 DYNA PROP> 21.35110 -3769.58305 2095.57923 18.63148 1380.85720 DYNA INTERN> 666.11161 933.63313 0.00000 369.06345 289.85450 DYNA EXTERN> -1848.28073 -3689.93454 0.00000 -2545.92448 0.00000 DYNA PRESS> 0.00000 -920.57147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1084400 2168.80000 -3788.21453 2037.26251 -5825.47705 298.58661 DYNA PROP> 21.35110 -3771.84851 2095.57923 16.36602 1380.85720 DYNA INTERN> 666.11161 933.63313 0.00000 369.06345 289.85450 DYNA EXTERN> -1848.28073 -3689.93454 0.00000 -2545.92448 0.00000 DYNA PRESS> 0.00000 -920.57147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084400 UPDECI: Nonbond update at step 1084420 UPDECI: Nonbond update at step 1084440 UPDECI: Nonbond update at step 1084460 UPDECI: Nonbond update at step 1084480 DYNA> 1084500 2169.00000 -3790.38680 2070.46691 -5860.85371 303.45314 DYNA PROP> 20.93492 -3769.07194 2126.62746 21.31485 2452.91279 DYNA INTERN> 634.71943 930.16941 0.00000 369.51628 302.11106 DYNA EXTERN> -1868.82579 -3696.05287 0.00000 -2532.49122 0.00000 DYNA PRESS> 0.00000 -1635.27519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084500 UPDECI: Nonbond update at step 1084520 UPDECI: Nonbond update at step 1084540 UPDECI: Nonbond update at step 1084560 UPDECI: Nonbond update at step 1084580 DYNA> 1084600 2169.20000 -3791.29390 2056.06748 -5847.36138 301.34272 DYNA PROP> 20.85571 -3769.14615 2112.20211 22.14775 3447.94903 DYNA INTERN> 677.41464 920.75395 0.00000 396.81706 307.30758 DYNA EXTERN> -1901.70501 -3706.16780 0.00000 -2541.78180 0.00000 DYNA PRESS> 0.00000 -2298.63269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1084600 2169.20000 -3791.29390 2056.06748 -5847.36138 301.34272 DYNA PROP> 20.85571 -3768.55173 2112.20211 22.74217 3447.94903 DYNA INTERN> 677.41464 920.75395 0.00000 396.81706 307.30758 DYNA EXTERN> -1901.70501 -3706.16780 0.00000 -2541.78180 0.00000 DYNA PRESS> 0.00000 -2298.63269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084600 UPDECI: Nonbond update at step 1084620 UPDECI: Nonbond update at step 1084640 UPDECI: Nonbond update at step 1084660 UPDECI: Nonbond update at step 1084680 DYNA> 1084700 2169.40000 -3788.35514 2015.33796 -5803.69311 295.37329 DYNA PROP> 21.43399 -3769.09612 2074.94216 19.25903 2167.83989 DYNA INTERN> 686.80196 924.33589 0.00000 410.18234 302.90054 DYNA EXTERN> -1853.29513 -3730.16273 0.00000 -2544.45598 0.00000 DYNA PRESS> 0.00000 -1445.22660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084700 UPDECI: Nonbond update at step 1084720 UPDECI: Nonbond update at step 1084740 UPDECI: Nonbond update at step 1084760 UPDECI: Nonbond update at step 1084780 DYNA> 1084800 2169.60000 -3789.47467 2035.83472 -5825.30939 298.37735 DYNA PROP> 21.21611 -3768.79553 2093.32723 20.67914 1240.86447 DYNA INTERN> 656.34023 938.49444 0.00000 389.40946 301.36821 DYNA EXTERN> -1867.11984 -3695.27720 0.00000 -2548.52469 0.00000 DYNA PRESS> 0.00000 -827.24298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1084800 2169.60000 -3789.47467 2035.83472 -5825.30939 298.37735 DYNA PROP> 21.21611 -3768.90605 2093.32723 20.56862 1240.86447 DYNA INTERN> 656.34023 938.49444 0.00000 389.40946 301.36821 DYNA EXTERN> -1867.11984 -3695.27720 0.00000 -2548.52469 0.00000 DYNA PRESS> 0.00000 -827.24298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084800 UPDECI: Nonbond update at step 1084820 UPDECI: Nonbond update at step 1084840 UPDECI: Nonbond update at step 1084860 UPDECI: Nonbond update at step 1084880 DYNA> 1084900 2169.80000 -3789.57092 2063.07573 -5852.64665 302.36987 DYNA PROP> 20.81310 -3768.33073 2119.75102 21.24020 2176.39866 DYNA INTERN> 643.97244 940.35596 0.00000 381.49366 282.88446 DYNA EXTERN> -1851.43895 -3698.11359 0.00000 -2551.80063 0.00000 DYNA PRESS> 0.00000 -1450.93244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1084900 UPDECI: Nonbond update at step 1084920 UPDECI: Nonbond update at step 1084940 UPDECI: Nonbond update at step 1084960 UPDECI: Nonbond update at step 1084980 DYNA> 1085000 2170.00000 -3786.79276 2010.19287 -5796.98563 294.61921 DYNA PROP> 21.46005 -3767.95148 2069.73790 18.84127 1430.26306 DYNA INTERN> 688.34090 964.45059 0.00000 369.97419 283.06858 DYNA EXTERN> -1843.00250 -3715.04515 0.00000 -2544.77224 0.00000 DYNA PRESS> 0.00000 -953.50871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2170.00000 -3788.90985 2032.26231 -5821.17217 297.85377 AVER PROP> 21.28659 -3769.45037 2090.64648 19.45949 2119.92987 AVER INTERN> 670.53457 936.38477 0.00000 379.40541 303.41023 AVER EXTERN> -1854.47201 -3711.83629 0.00000 -2544.59884 0.00000 AVER PRESS> 0.00000 -1413.28658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2170.00000 1.33116 24.98422 25.78610 3.66175 FLUC PROP> 0.22277 0.85787 24.30590 1.16884 770.91809 FLUC INTERN> 17.99002 20.50097 0.00000 13.36836 11.55833 FLUC EXTERN> 19.47905 15.95826 0.00000 7.70383 0.00000 FLUC PRESS> 0.00000 513.94539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.18491393E-03 2.18491393E-03 E AT STEP 0 : -3770.5439 -3770.5439 CORR. COEFFICIENT : 0.73523183 0.73523183 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1085000 2170.00000 -3786.79276 2010.19287 -5796.98563 294.61921 DYNA PROP> 21.46005 -3772.03324 2069.73790 14.75952 1430.26306 DYNA INTERN> 688.34090 964.45059 0.00000 369.97419 283.06858 DYNA EXTERN> -1843.00250 -3715.04515 0.00000 -2544.77224 0.00000 DYNA PRESS> 0.00000 -953.50871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085000 UPDECI: Nonbond update at step 1085020 UPDECI: Nonbond update at step 1085040 UPDECI: Nonbond update at step 1085060 UPDECI: Nonbond update at step 1085080 DYNA> 1085100 2170.20000 -3785.70937 1989.33554 -5775.04491 291.56231 DYNA PROP> 21.84138 -3768.70461 2050.86667 17.00476 2819.36301 DYNA INTERN> 687.82813 996.70647 0.00000 374.87329 291.77313 DYNA EXTERN> -1862.29626 -3704.83264 0.00000 -2559.09704 0.00000 DYNA PRESS> 0.00000 -1879.57534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085100 UPDECI: Nonbond update at step 1085120 UPDECI: Nonbond update at step 1085140 UPDECI: Nonbond update at step 1085160 UPDECI: Nonbond update at step 1085180 DYNA> 1085200 2170.40000 -3789.55299 2036.18834 -5825.74133 298.42918 DYNA PROP> 21.01814 -3767.89854 2093.28181 21.65445 1742.98078 DYNA INTERN> 666.12978 939.11358 0.00000 369.42849 305.99214 DYNA EXTERN> -1853.76525 -3698.02815 0.00000 -2554.61192 0.00000 DYNA PRESS> 0.00000 -1161.98718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1085200 2170.40000 -3789.55299 2036.18834 -5825.74133 298.42918 DYNA PROP> 21.01814 -3767.07640 2093.28181 22.47659 1742.98078 DYNA INTERN> 666.12978 939.11358 0.00000 369.42849 305.99214 DYNA EXTERN> -1853.76525 -3698.02815 0.00000 -2554.61192 0.00000 DYNA PRESS> 0.00000 -1161.98718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085200 UPDECI: Nonbond update at step 1085220 UPDECI: Nonbond update at step 1085240 UPDECI: Nonbond update at step 1085260 UPDECI: Nonbond update at step 1085280 DYNA> 1085300 2170.60000 -3788.10921 2039.47298 -5827.58220 298.91058 DYNA PROP> 21.46355 -3768.43091 2098.70758 19.67830 2091.22283 DYNA INTERN> 673.21198 927.12304 0.00000 373.79464 313.77964 DYNA EXTERN> -1878.88138 -3692.97262 0.00000 -2543.63750 0.00000 DYNA PRESS> 0.00000 -1394.14855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085300 UPDECI: Nonbond update at step 1085320 UPDECI: Nonbond update at step 1085340 UPDECI: Nonbond update at step 1085360 UPDECI: Nonbond update at step 1085380 DYNA> 1085400 2170.80000 -3788.86790 2082.96863 -5871.83653 305.28542 DYNA PROP> 21.03413 -3767.56426 2140.33533 21.30364 2241.00571 DYNA INTERN> 628.68185 933.81686 0.00000 381.30102 305.13198 DYNA EXTERN> -1853.54097 -3723.52630 0.00000 -2543.70098 0.00000 DYNA PRESS> 0.00000 -1494.00381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1085400 2170.80000 -3788.86790 2082.96863 -5871.83653 305.28542 DYNA PROP> 21.03413 -3760.90926 2140.33533 27.95865 2241.00571 DYNA INTERN> 628.68185 933.81686 0.00000 381.30102 305.13198 DYNA EXTERN> -1853.54097 -3723.52630 0.00000 -2543.70098 0.00000 DYNA PRESS> 0.00000 -1494.00381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085400 UPDECI: Nonbond update at step 1085420 UPDECI: Nonbond update at step 1085440 UPDECI: Nonbond update at step 1085460 UPDECI: Nonbond update at step 1085480 DYNA> 1085500 2171.00000 -3787.37006 2046.55408 -5833.92414 299.94841 DYNA PROP> 21.31937 -3767.42440 2104.76783 19.94567 1525.62905 DYNA INTERN> 685.50046 926.71109 0.00000 367.84019 299.39334 DYNA EXTERN> -1833.53584 -3754.71771 0.00000 -2525.11566 0.00000 DYNA PRESS> 0.00000 -1017.08603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085500 UPDECI: Nonbond update at step 1085520 UPDECI: Nonbond update at step 1085540 UPDECI: Nonbond update at step 1085560 UPDECI: Nonbond update at step 1085580 DYNA> 1085600 2171.20000 -3786.77437 2009.75649 -5796.53086 294.55526 DYNA PROP> 21.40830 -3768.04092 2068.87876 18.73345 2914.79508 DYNA INTERN> 681.81361 955.36453 0.00000 369.92636 325.30310 DYNA EXTERN> -1882.75732 -3716.06969 0.00000 -2530.11144 0.00000 DYNA PRESS> 0.00000 -1943.19672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1085600 2171.20000 -3786.77437 2009.75649 -5796.53086 294.55526 DYNA PROP> 21.40830 -3767.24179 2068.87876 19.53258 2914.79508 DYNA INTERN> 681.81361 955.36453 0.00000 369.92636 325.30310 DYNA EXTERN> -1882.75732 -3716.06969 0.00000 -2530.11144 0.00000 DYNA PRESS> 0.00000 -1943.19672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085600 UPDECI: Nonbond update at step 1085620 UPDECI: Nonbond update at step 1085640 UPDECI: Nonbond update at step 1085660 UPDECI: Nonbond update at step 1085680 DYNA> 1085700 2171.40000 -3787.63750 2033.60172 -5821.23922 298.05008 DYNA PROP> 21.48445 -3767.93036 2092.63026 19.70714 2422.16558 DYNA INTERN> 695.79044 952.88444 0.00000 384.89719 279.07450 DYNA EXTERN> -1882.10456 -3730.35741 0.00000 -2521.42382 0.00000 DYNA PRESS> 0.00000 -1614.77706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085700 UPDECI: Nonbond update at step 1085720 UPDECI: Nonbond update at step 1085740 UPDECI: Nonbond update at step 1085760 UPDECI: Nonbond update at step 1085780 DYNA> 1085800 2171.60000 -3786.79518 2023.32589 -5810.12107 296.54402 DYNA PROP> 21.45186 -3767.93516 2083.41401 18.86002 1629.73084 DYNA INTERN> 676.84522 954.91674 0.00000 365.20434 302.49576 DYNA EXTERN> -1872.66396 -3707.46160 0.00000 -2529.45758 0.00000 DYNA PRESS> 0.00000 -1086.48723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1085800 2171.60000 -3786.79518 2023.32589 -5810.12107 296.54402 DYNA PROP> 21.45186 -3768.02260 2083.41401 18.77258 1629.73084 DYNA INTERN> 676.84522 954.91674 0.00000 365.20434 302.49576 DYNA EXTERN> -1872.66396 -3707.46160 0.00000 -2529.45758 0.00000 DYNA PRESS> 0.00000 -1086.48723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085800 UPDECI: Nonbond update at step 1085820 UPDECI: Nonbond update at step 1085840 UPDECI: Nonbond update at step 1085860 UPDECI: Nonbond update at step 1085880 DYNA> 1085900 2171.80000 -3788.46837 2040.74847 -5829.21684 299.09752 DYNA PROP> 21.59052 -3768.98819 2100.57457 19.48017 2043.14294 DYNA INTERN> 685.06458 912.69312 0.00000 375.22566 304.72169 DYNA EXTERN> -1861.95594 -3710.22146 0.00000 -2534.74449 0.00000 DYNA PRESS> 0.00000 -1362.09529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1085900 UPDECI: Nonbond update at step 1085920 UPDECI: Nonbond update at step 1085940 UPDECI: Nonbond update at step 1085960 UPDECI: Nonbond update at step 1085980 DYNA> 1086000 2172.00000 -3790.02249 2060.36146 -5850.38395 301.97205 DYNA PROP> 21.35089 -3769.24928 2119.12307 20.77321 2003.94465 DYNA INTERN> 663.15809 947.62585 0.00000 364.36733 302.80267 DYNA EXTERN> -1848.67432 -3752.42269 0.00000 -2527.24088 0.00000 DYNA PRESS> 0.00000 -1335.96310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2172.00000 -3787.84778 2038.75975 -5826.60752 298.80605 AVER PROP> 21.41012 -3768.16133 2097.80541 19.68645 2083.28855 AVER INTERN> 680.18162 940.26824 0.00000 367.11510 303.46539 AVER EXTERN> -1861.02066 -3717.79879 0.00000 -2538.81843 0.00000 AVER PRESS> 0.00000 -1388.85903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2172.00000 1.31932 26.55330 27.34367 3.89172 FLUC PROP> 0.23336 0.57966 25.92516 1.25584 655.87682 FLUC INTERN> 18.91030 21.16264 0.00000 12.05303 12.57672 FLUC EXTERN> 20.47276 24.38396 0.00000 12.48041 0.00000 FLUC PRESS> 0.00000 437.25121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.11847582E-04 -6.11847582E-04 E AT STEP 0 : -3767.8551 -3767.8551 CORR. COEFFICIENT : -0.30470375 -0.30470375 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1086000 2172.00000 -3790.02249 2060.36146 -5850.38395 301.97205 DYNA PROP> 21.35089 -3765.86533 2119.12307 24.15716 2003.94465 DYNA INTERN> 663.15809 947.62585 0.00000 364.36733 302.80267 DYNA EXTERN> -1848.67432 -3752.42269 0.00000 -2527.24088 0.00000 DYNA PRESS> 0.00000 -1335.96310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086000 UPDECI: Nonbond update at step 1086020 UPDECI: Nonbond update at step 1086040 UPDECI: Nonbond update at step 1086060 UPDECI: Nonbond update at step 1086080 DYNA> 1086100 2172.20000 -3789.42779 2055.51696 -5844.94475 301.26203 DYNA PROP> 21.48554 -3768.35493 2114.09848 21.07286 1235.99201 DYNA INTERN> 702.51465 924.97545 0.00000 370.10652 298.36889 DYNA EXTERN> -1831.95203 -3783.14381 0.00000 -2525.81442 0.00000 DYNA PRESS> 0.00000 -823.99467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086100 UPDECI: Nonbond update at step 1086120 UPDECI: Nonbond update at step 1086140 UPDECI: Nonbond update at step 1086160 UPDECI: Nonbond update at step 1086180 DYNA> 1086200 2172.40000 -3788.82407 2004.17738 -5793.00144 293.73757 DYNA PROP> 21.29479 -3768.37498 2063.16020 20.44909 2135.31532 DYNA INTERN> 661.18899 973.81352 0.00000 371.71924 309.25362 DYNA EXTERN> -1872.86863 -3687.42274 0.00000 -2548.68544 0.00000 DYNA PRESS> 0.00000 -1423.54355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1086200 2172.40000 -3788.82407 2004.17738 -5793.00144 293.73757 DYNA PROP> 21.29479 -3765.19398 2063.16020 23.63009 2135.31532 DYNA INTERN> 661.18899 973.81352 0.00000 371.71924 309.25362 DYNA EXTERN> -1872.86863 -3687.42274 0.00000 -2548.68544 0.00000 DYNA PRESS> 0.00000 -1423.54355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086200 UPDECI: Nonbond update at step 1086220 UPDECI: Nonbond update at step 1086240 UPDECI: Nonbond update at step 1086260 UPDECI: Nonbond update at step 1086280 DYNA> 1086300 2172.60000 -3788.10650 2057.47285 -5845.57935 301.54869 DYNA PROP> 21.62796 -3768.62042 2117.21970 19.48608 2781.75111 DYNA INTERN> 686.37668 953.25794 0.00000 345.72119 296.56121 DYNA EXTERN> -1865.93928 -3707.97564 0.00000 -2553.58144 0.00000 DYNA PRESS> 0.00000 -1854.50074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086300 UPDECI: Nonbond update at step 1086320 UPDECI: Nonbond update at step 1086340 UPDECI: Nonbond update at step 1086360 UPDECI: Nonbond update at step 1086380 DYNA> 1086400 2172.80000 -3789.48029 2051.35108 -5840.83138 300.65147 DYNA PROP> 21.31458 -3768.92436 2109.26691 20.55593 1151.89739 DYNA INTERN> 664.83423 967.53856 0.00000 346.61204 290.36554 DYNA EXTERN> -1842.83452 -3708.37175 0.00000 -2558.97547 0.00000 DYNA PRESS> 0.00000 -767.93160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1086400 2172.80000 -3789.48029 2051.35108 -5840.83138 300.65147 DYNA PROP> 21.31458 -3775.44015 2109.26691 14.04015 1151.89739 DYNA INTERN> 664.83423 967.53856 0.00000 346.61204 290.36554 DYNA EXTERN> -1842.83452 -3708.37175 0.00000 -2558.97547 0.00000 DYNA PRESS> 0.00000 -767.93160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086400 UPDECI: Nonbond update at step 1086420 UPDECI: Nonbond update at step 1086440 UPDECI: Nonbond update at step 1086460 UPDECI: Nonbond update at step 1086480 DYNA> 1086500 2173.00000 -3791.11660 2071.83743 -5862.95403 303.65400 DYNA PROP> 20.95615 -3769.02210 2129.13061 22.09451 2248.12487 DYNA INTERN> 655.37744 912.24637 0.00000 378.87216 288.41322 DYNA EXTERN> -1838.52940 -3713.52923 0.00000 -2545.80459 0.00000 DYNA PRESS> 0.00000 -1498.74991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086500 UPDECI: Nonbond update at step 1086520 UPDECI: Nonbond update at step 1086540 UPDECI: Nonbond update at step 1086560 UPDECI: Nonbond update at step 1086580 DYNA> 1086600 2173.20000 -3787.17945 2018.43770 -5805.61715 295.82760 DYNA PROP> 21.75696 -3769.24501 2079.72004 17.93444 2504.61485 DYNA INTERN> 712.72691 920.02779 0.00000 383.55698 311.35703 DYNA EXTERN> -1868.47139 -3718.44957 0.00000 -2546.36491 0.00000 DYNA PRESS> 0.00000 -1669.74323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1086600 2173.20000 -3787.17945 2018.43770 -5805.61715 295.82760 DYNA PROP> 21.75696 -3770.53001 2079.72004 16.64945 2504.61485 DYNA INTERN> 712.72691 920.02779 0.00000 383.55698 311.35703 DYNA EXTERN> -1868.47139 -3718.44957 0.00000 -2546.36491 0.00000 DYNA PRESS> 0.00000 -1669.74323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086600 UPDECI: Nonbond update at step 1086620 UPDECI: Nonbond update at step 1086640 UPDECI: Nonbond update at step 1086660 UPDECI: Nonbond update at step 1086680 DYNA> 1086700 2173.40000 -3789.56359 2023.62372 -5813.18731 296.58767 DYNA PROP> 21.22782 -3768.38769 2081.85925 21.17590 1286.62390 DYNA INTERN> 700.45845 932.47569 0.00000 376.30498 280.39709 DYNA EXTERN> -1815.72780 -3734.62837 0.00000 -2552.46735 0.00000 DYNA PRESS> 0.00000 -857.74927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086700 UPDECI: Nonbond update at step 1086720 UPDECI: Nonbond update at step 1086740 UPDECI: Nonbond update at step 1086760 UPDECI: Nonbond update at step 1086780 DYNA> 1086800 2173.60000 -3788.19074 2023.42491 -5811.61565 296.55854 DYNA PROP> 21.65322 -3768.68844 2083.15008 19.50230 2417.13226 DYNA INTERN> 664.56942 945.06698 0.00000 375.29348 321.88424 DYNA EXTERN> -1863.79178 -3697.59762 0.00000 -2557.04037 0.00000 DYNA PRESS> 0.00000 -1611.42150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1086800 2173.60000 -3788.19074 2023.42491 -5811.61565 296.55854 DYNA PROP> 21.65322 -3765.21402 2083.15008 22.97673 2417.13226 DYNA INTERN> 664.56942 945.06698 0.00000 375.29348 321.88424 DYNA EXTERN> -1863.79178 -3697.59762 0.00000 -2557.04037 0.00000 DYNA PRESS> 0.00000 -1611.42150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086800 UPDECI: Nonbond update at step 1086820 UPDECI: Nonbond update at step 1086840 UPDECI: Nonbond update at step 1086860 UPDECI: Nonbond update at step 1086880 DYNA> 1086900 2173.80000 -3787.65262 2038.46906 -5826.12168 298.76345 DYNA PROP> 21.67566 -3768.27728 2098.55321 19.37533 1170.68298 DYNA INTERN> 698.48833 877.21245 0.00000 369.66174 305.68548 DYNA EXTERN> -1820.74831 -3702.41884 0.00000 -2554.00254 0.00000 DYNA PRESS> 0.00000 -780.45532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1086900 UPDECI: Nonbond update at step 1086920 UPDECI: Nonbond update at step 1086940 UPDECI: Nonbond update at step 1086960 UPDECI: Nonbond update at step 1086980 DYNA> 1087000 2174.00000 -3787.66617 2031.45586 -5819.12204 297.73557 DYNA PROP> 21.37039 -3767.90681 2090.62269 19.75937 2087.12212 DYNA INTERN> 703.43171 932.08520 0.00000 363.23227 291.51148 DYNA EXTERN> -1850.22155 -3701.23997 0.00000 -2557.92117 0.00000 DYNA PRESS> 0.00000 -1391.41475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2174.00000 -3788.43685 2037.38830 -5825.82515 298.60505 AVER PROP> 21.51608 -3768.59650 2096.91089 19.84035 2154.78740 AVER INTERN> 686.83176 931.70067 0.00000 373.90645 300.87487 AVER EXTERN> -1853.93210 -3716.64453 0.00000 -2548.56226 0.00000 AVER PRESS> 0.00000 -1436.52493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2174.00000 1.16651 23.97124 24.72754 3.51329 FLUC PROP> 0.22699 0.40809 23.23657 1.20569 681.13803 FLUC INTERN> 18.65570 22.71722 0.00000 11.85674 12.36413 FLUC EXTERN> 18.42250 23.18132 0.00000 9.96357 0.00000 FLUC PRESS> 0.00000 454.09202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.34148320E-04 5.34148320E-04 E AT STEP 0 : -3768.8638 -3768.8638 CORR. COEFFICIENT : 0.37784917 0.37784917 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1087000 2174.00000 -3787.66617 2031.45586 -5819.12204 297.73557 DYNA PROP> 21.37039 -3762.15037 2090.62269 25.51580 2087.12212 DYNA INTERN> 703.43171 932.08520 0.00000 363.23227 291.51148 DYNA EXTERN> -1850.22155 -3701.23997 0.00000 -2557.92117 0.00000 DYNA PRESS> 0.00000 -1391.41475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087000 UPDECI: Nonbond update at step 1087020 UPDECI: Nonbond update at step 1087040 UPDECI: Nonbond update at step 1087060 UPDECI: Nonbond update at step 1087080 DYNA> 1087100 2174.20000 -3786.87598 2058.68874 -5845.56473 301.72690 DYNA PROP> 21.73394 -3767.42662 2118.51895 19.44936 2108.80709 DYNA INTERN> 687.98512 925.17584 0.00000 368.36186 297.32344 DYNA EXTERN> -1839.82576 -3755.34765 0.00000 -2529.23758 0.00000 DYNA PRESS> 0.00000 -1405.87139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087100 UPDECI: Nonbond update at step 1087120 UPDECI: Nonbond update at step 1087140 UPDECI: Nonbond update at step 1087160 UPDECI: Nonbond update at step 1087180 DYNA> 1087200 2174.40000 -3787.52854 2029.49012 -5817.01866 297.44747 DYNA PROP> 21.40110 -3767.11316 2088.40811 20.41538 925.16425 DYNA INTERN> 680.28666 936.01794 0.00000 361.21911 321.73707 DYNA EXTERN> -1853.65634 -3725.15186 0.00000 -2537.47124 0.00000 DYNA PRESS> 0.00000 -616.77617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1087200 2174.40000 -3787.52854 2029.49012 -5817.01866 297.44747 DYNA PROP> 21.40110 -3768.14713 2088.40811 19.38142 925.16425 DYNA INTERN> 680.28666 936.01794 0.00000 361.21911 321.73707 DYNA EXTERN> -1853.65634 -3725.15186 0.00000 -2537.47124 0.00000 DYNA PRESS> 0.00000 -616.77617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087200 UPDECI: Nonbond update at step 1087220 UPDECI: Nonbond update at step 1087240 UPDECI: Nonbond update at step 1087260 UPDECI: Nonbond update at step 1087280 DYNA> 1087300 2174.60000 -3785.68387 2039.07089 -5824.75476 298.85165 DYNA PROP> 21.54275 -3766.50654 2099.25752 19.17734 1417.09626 DYNA INTERN> 693.06832 949.75551 0.00000 370.47466 280.63649 DYNA EXTERN> -1847.02749 -3729.63979 0.00000 -2542.02247 0.00000 DYNA PRESS> 0.00000 -944.73084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087300 UPDECI: Nonbond update at step 1087320 UPDECI: Nonbond update at step 1087340 UPDECI: Nonbond update at step 1087360 UPDECI: Nonbond update at step 1087380 DYNA> 1087400 2174.80000 -3785.22249 2019.99415 -5805.21663 296.05571 DYNA PROP> 21.89795 -3766.63373 2081.09696 18.58876 3454.92881 DYNA INTERN> 694.81676 959.68386 0.00000 371.42397 300.42265 DYNA EXTERN> -1882.51800 -3691.73371 0.00000 -2557.31216 0.00000 DYNA PRESS> 0.00000 -2303.28588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1087400 2174.80000 -3785.22249 2019.99415 -5805.21663 296.05571 DYNA PROP> 21.89795 -3773.79451 2081.09696 11.42797 3454.92881 DYNA INTERN> 694.81676 959.68386 0.00000 371.42397 300.42265 DYNA EXTERN> -1882.51800 -3691.73371 0.00000 -2557.31216 0.00000 DYNA PRESS> 0.00000 -2303.28588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087400 UPDECI: Nonbond update at step 1087420 UPDECI: Nonbond update at step 1087440 UPDECI: Nonbond update at step 1087460 UPDECI: Nonbond update at step 1087480 DYNA> 1087500 2175.00000 -3786.39796 2047.14148 -5833.53944 300.03450 DYNA PROP> 21.33926 -3766.63955 2106.36274 19.75840 2108.74386 DYNA INTERN> 676.78612 924.26138 0.00000 367.14390 305.78022 DYNA EXTERN> -1851.95867 -3696.51315 0.00000 -2559.03925 0.00000 DYNA PRESS> 0.00000 -1405.82924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087500 UPDECI: Nonbond update at step 1087520 UPDECI: Nonbond update at step 1087540 UPDECI: Nonbond update at step 1087560 UPDECI: Nonbond update at step 1087580 DYNA> 1087600 2175.20000 -3785.51006 2008.02143 -5793.53148 294.30096 DYNA PROP> 22.03362 -3768.46133 2069.35060 17.04873 3183.08010 DYNA INTERN> 704.38963 913.42882 0.00000 379.89825 301.24314 DYNA EXTERN> -1826.56082 -3703.32724 0.00000 -2562.60326 0.00000 DYNA PRESS> 0.00000 -2122.05340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1087600 2175.20000 -3785.51006 2008.02143 -5793.53148 294.30096 DYNA PROP> 22.03362 -3764.87610 2069.35060 20.63396 3183.08010 DYNA INTERN> 704.38963 913.42882 0.00000 379.89825 301.24314 DYNA EXTERN> -1826.56082 -3703.32724 0.00000 -2562.60326 0.00000 DYNA PRESS> 0.00000 -2122.05340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087600 UPDECI: Nonbond update at step 1087620 UPDECI: Nonbond update at step 1087640 UPDECI: Nonbond update at step 1087660 UPDECI: Nonbond update at step 1087680 DYNA> 1087700 2175.40000 -3787.17110 1992.62132 -5779.79243 292.04388 DYNA PROP> 21.36103 -3768.78885 2052.14303 18.38226 3249.28770 DYNA INTERN> 682.87404 969.40873 0.00000 377.78912 325.80151 DYNA EXTERN> -1868.98085 -3696.92861 0.00000 -2569.75638 0.00000 DYNA PRESS> 0.00000 -2166.19180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087700 UPDECI: Nonbond update at step 1087720 UPDECI: Nonbond update at step 1087740 UPDECI: Nonbond update at step 1087760 UPDECI: Nonbond update at step 1087780 DYNA> 1087800 2175.60000 -3788.49156 2009.28913 -5797.78068 294.48676 DYNA PROP> 21.30170 -3768.33797 2068.18066 20.15358 1649.48593 DYNA INTERN> 682.66632 949.26041 0.00000 386.65063 305.73041 DYNA EXTERN> -1861.99388 -3706.56304 0.00000 -2553.53153 0.00000 DYNA PRESS> 0.00000 -1099.65728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1087800 2175.60000 -3788.49156 2009.28913 -5797.78068 294.48676 DYNA PROP> 21.30170 -3762.60965 2068.18066 25.88191 1649.48593 DYNA INTERN> 682.66632 949.26041 0.00000 386.65063 305.73041 DYNA EXTERN> -1861.99388 -3706.56304 0.00000 -2553.53153 0.00000 DYNA PRESS> 0.00000 -1099.65728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087800 UPDECI: Nonbond update at step 1087820 UPDECI: Nonbond update at step 1087840 UPDECI: Nonbond update at step 1087860 UPDECI: Nonbond update at step 1087880 DYNA> 1087900 2175.80000 -3785.02298 2006.54461 -5791.56759 294.08451 DYNA PROP> 21.73950 -3767.04702 2067.69296 17.97596 3822.56508 DYNA INTERN> 708.79024 927.12009 0.00000 382.84061 307.31877 DYNA EXTERN> -1871.83142 -3701.17799 0.00000 -2544.62790 0.00000 DYNA PRESS> 0.00000 -2548.37672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1087900 UPDECI: Nonbond update at step 1087920 UPDECI: Nonbond update at step 1087940 UPDECI: Nonbond update at step 1087960 UPDECI: Nonbond update at step 1087980 DYNA> 1088000 2176.00000 -3783.86481 1997.02486 -5780.88968 292.68927 DYNA PROP> 21.92339 -3766.39612 2058.87181 17.46869 1887.23847 DYNA INTERN> 685.33816 938.81440 0.00000 395.66039 307.95484 DYNA EXTERN> -1872.28915 -3703.15840 0.00000 -2533.20993 0.00000 DYNA PRESS> 0.00000 -1258.15898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2176.00000 -3787.14885 2033.52360 -5820.67245 298.03863 AVER PROP> 21.45949 -3767.39415 2092.79969 19.75470 2057.90797 AVER INTERN> 681.40642 938.11491 0.00000 369.65084 300.22932 AVER EXTERN> -1858.13469 -3702.61102 0.00000 -2549.32823 0.00000 AVER PRESS> 0.00000 -1371.93865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2176.00000 1.38034 24.34835 25.17667 3.56856 FLUC PROP> 0.25261 0.76615 23.57401 1.34298 787.91151 FLUC INTERN> 18.89001 19.38684 0.00000 13.76533 11.33894 FLUC EXTERN> 18.67569 18.10098 0.00000 11.56275 0.00000 FLUC PRESS> 0.00000 525.27434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.66252105E-04 -1.66252105E-04 E AT STEP 0 : -3767.3109 -3767.3109 CORR. COEFFICIENT : -6.26413317E-02 -6.26413317E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1088000 2176.00000 -3783.86481 1997.02486 -5780.88968 292.68927 DYNA PROP> 21.92339 -3762.97746 2058.87181 20.88735 1887.23847 DYNA INTERN> 685.33816 938.81440 0.00000 395.66039 307.95484 DYNA EXTERN> -1872.28915 -3703.15840 0.00000 -2533.20993 0.00000 DYNA PRESS> 0.00000 -1258.15898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088000 UPDECI: Nonbond update at step 1088020 UPDECI: Nonbond update at step 1088040 UPDECI: Nonbond update at step 1088060 UPDECI: Nonbond update at step 1088080 DYNA> 1088100 2176.20000 -3785.80732 2034.51327 -5820.32059 298.18368 DYNA PROP> 21.47841 -3765.44693 2093.43736 20.36039 1867.25794 DYNA INTERN> 678.22464 941.48259 0.00000 370.83021 305.33555 DYNA EXTERN> -1879.28140 -3702.70586 0.00000 -2534.20632 0.00000 DYNA PRESS> 0.00000 -1244.83862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088100 UPDECI: Nonbond update at step 1088120 UPDECI: Nonbond update at step 1088140 UPDECI: Nonbond update at step 1088160 UPDECI: Nonbond update at step 1088180 DYNA> 1088200 2176.40000 -3783.93879 2000.58265 -5784.52143 293.21071 DYNA PROP> 21.79656 -3766.21998 2061.93684 17.71881 2531.37400 DYNA INTERN> 711.20801 943.83068 0.00000 379.94772 312.01754 DYNA EXTERN> -1880.63633 -3704.74061 0.00000 -2546.14844 0.00000 DYNA PRESS> 0.00000 -1687.58267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1088200 2176.40000 -3783.93879 2000.58265 -5784.52143 293.21071 DYNA PROP> 21.79656 -3762.92858 2061.93684 21.01020 2531.37400 DYNA INTERN> 711.20801 943.83068 0.00000 379.94772 312.01754 DYNA EXTERN> -1880.63633 -3704.74061 0.00000 -2546.14844 0.00000 DYNA PRESS> 0.00000 -1687.58267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088200 UPDECI: Nonbond update at step 1088220 UPDECI: Nonbond update at step 1088240 UPDECI: Nonbond update at step 1088260 UPDECI: Nonbond update at step 1088280 DYNA> 1088300 2176.60000 -3785.89547 2047.22164 -5833.11711 300.04625 DYNA PROP> 21.20553 -3765.56586 2105.83007 20.32962 1425.58114 DYNA INTERN> 651.43113 970.08838 0.00000 356.80871 313.25971 DYNA EXTERN> -1891.41757 -3707.60782 0.00000 -2525.67965 0.00000 DYNA PRESS> 0.00000 -950.38743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088300 UPDECI: Nonbond update at step 1088320 UPDECI: Nonbond update at step 1088340 UPDECI: Nonbond update at step 1088360 UPDECI: Nonbond update at step 1088380 DYNA> 1088400 2176.80000 -3783.91650 2039.22627 -5823.14277 298.87443 DYNA PROP> 21.81878 -3765.63917 2099.68810 18.27733 2661.24636 DYNA INTERN> 694.64082 927.56896 0.00000 366.05314 299.68095 DYNA EXTERN> -1869.02206 -3708.34502 0.00000 -2533.71957 0.00000 DYNA PRESS> 0.00000 -1774.16424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1088400 2176.80000 -3783.91650 2039.22627 -5823.14277 298.87443 DYNA PROP> 21.81878 -3759.86761 2099.68810 24.04890 2661.24636 DYNA INTERN> 694.64082 927.56896 0.00000 366.05314 299.68095 DYNA EXTERN> -1869.02206 -3708.34502 0.00000 -2533.71957 0.00000 DYNA PRESS> 0.00000 -1774.16424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088400 UPDECI: Nonbond update at step 1088420 UPDECI: Nonbond update at step 1088440 UPDECI: Nonbond update at step 1088460 UPDECI: Nonbond update at step 1088480 DYNA> 1088500 2177.00000 -3785.36299 2035.40452 -5820.76752 298.31430 DYNA PROP> 21.40038 -3764.94003 2093.78454 20.42296 1762.84162 DYNA INTERN> 685.15239 922.66157 0.00000 389.06811 290.38133 DYNA EXTERN> -1876.54299 -3703.07562 0.00000 -2528.41230 0.00000 DYNA PRESS> 0.00000 -1175.22775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088500 UPDECI: Nonbond update at step 1088520 UPDECI: Nonbond update at step 1088540 UPDECI: Nonbond update at step 1088560 UPDECI: Nonbond update at step 1088580 DYNA> 1088600 2177.20000 -3785.10077 2052.79098 -5837.89175 300.86251 DYNA PROP> 21.42869 -3765.25173 2111.80212 19.84904 2661.57496 DYNA INTERN> 680.93539 935.10325 0.00000 367.68581 291.42148 DYNA EXTERN> -1864.19807 -3714.65263 0.00000 -2534.18697 0.00000 DYNA PRESS> 0.00000 -1774.38330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1088600 2177.20000 -3785.10077 2052.79098 -5837.89175 300.86251 DYNA PROP> 21.42869 -3768.82536 2111.80212 16.27541 2661.57496 DYNA INTERN> 680.93539 935.10325 0.00000 367.68581 291.42148 DYNA EXTERN> -1864.19807 -3714.65263 0.00000 -2534.18697 0.00000 DYNA PRESS> 0.00000 -1774.38330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088600 UPDECI: Nonbond update at step 1088620 UPDECI: Nonbond update at step 1088640 UPDECI: Nonbond update at step 1088660 UPDECI: Nonbond update at step 1088680 DYNA> 1088700 2177.40000 -3785.13812 2013.40510 -5798.54323 295.09001 DYNA PROP> 21.49179 -3765.91673 2073.35667 19.22140 2651.42349 DYNA INTERN> 691.56332 929.75805 0.00000 393.43242 294.05772 DYNA EXTERN> -1835.38325 -3732.27875 0.00000 -2539.69273 0.00000 DYNA PRESS> 0.00000 -1767.61566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088700 UPDECI: Nonbond update at step 1088720 UPDECI: Nonbond update at step 1088740 UPDECI: Nonbond update at step 1088760 UPDECI: Nonbond update at step 1088780 DYNA> 1088800 2177.60000 -3784.09514 2034.33042 -5818.42556 298.15688 DYNA PROP> 21.44299 -3765.23017 2094.03365 18.86497 1449.92577 DYNA INTERN> 680.35024 983.19689 0.00000 364.29516 279.18023 DYNA EXTERN> -1859.23011 -3711.88010 0.00000 -2554.33787 0.00000 DYNA PRESS> 0.00000 -966.61718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1088800 2177.60000 -3784.09514 2034.33042 -5818.42556 298.15688 DYNA PROP> 21.44299 -3765.47947 2094.03365 18.61567 1449.92577 DYNA INTERN> 680.35024 983.19689 0.00000 364.29516 279.18023 DYNA EXTERN> -1859.23011 -3711.88010 0.00000 -2554.33787 0.00000 DYNA PRESS> 0.00000 -966.61718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088800 UPDECI: Nonbond update at step 1088820 UPDECI: Nonbond update at step 1088840 UPDECI: Nonbond update at step 1088860 UPDECI: Nonbond update at step 1088880 DYNA> 1088900 2177.80000 -3785.68189 2030.92855 -5816.61044 297.65829 DYNA PROP> 21.17393 -3765.15406 2089.73268 20.52782 1169.22190 DYNA INTERN> 656.96726 984.20011 0.00000 373.80065 276.87115 DYNA EXTERN> -1862.45645 -3688.64146 0.00000 -2557.35169 0.00000 DYNA PRESS> 0.00000 -779.48126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1088900 UPDECI: Nonbond update at step 1088920 UPDECI: Nonbond update at step 1088940 UPDECI: Nonbond update at step 1088960 UPDECI: Nonbond update at step 1088980 DYNA> 1089000 2178.00000 -3785.71763 2071.12765 -5856.84529 303.54998 DYNA PROP> 21.61629 -3765.63326 2130.81503 20.08437 1957.95521 DYNA INTERN> 677.29209 964.36579 0.00000 356.95012 283.84121 DYNA EXTERN> -1860.76737 -3720.28625 0.00000 -2558.24088 0.00000 DYNA PRESS> 0.00000 -1305.30348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2178.00000 -3785.21386 2036.98990 -5822.20376 298.54666 AVER PROP> 21.45610 -3765.45659 2096.24901 19.75727 2064.23162 AVER INTERN> 680.64246 945.70300 0.00000 374.13879 302.44091 AVER EXTERN> -1872.05259 -3713.24386 0.00000 -2539.83247 0.00000 AVER PRESS> 0.00000 -1376.15441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2178.00000 1.17980 24.59180 25.32692 3.60424 FLUC PROP> 0.22398 0.37824 23.86176 1.21760 715.70055 FLUC INTERN> 17.60575 22.20723 0.00000 13.83823 13.05781 FLUC EXTERN> 21.86263 16.77027 0.00000 10.25976 0.00000 FLUC PRESS> 0.00000 477.13370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.05668473E-04 4.05668473E-04 E AT STEP 0 : -3765.6596 -3765.6596 CORR. COEFFICIENT : 0.30961079 0.30961079 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1089000 2178.00000 -3785.71763 2071.12765 -5856.84529 303.54998 DYNA PROP> 21.61629 -3756.85719 2130.81503 28.86044 1957.95521 DYNA INTERN> 677.29209 964.36579 0.00000 356.95012 283.84121 DYNA EXTERN> -1860.76737 -3720.28625 0.00000 -2558.24088 0.00000 DYNA PRESS> 0.00000 -1305.30348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089000 UPDECI: Nonbond update at step 1089020 UPDECI: Nonbond update at step 1089040 UPDECI: Nonbond update at step 1089060 UPDECI: Nonbond update at step 1089080 DYNA> 1089100 2178.20000 -3785.66133 2039.48320 -5825.14454 298.91208 DYNA PROP> 21.75260 -3765.88771 2099.65860 19.77362 3081.90850 DYNA INTERN> 697.97586 928.38823 0.00000 343.02862 312.50470 DYNA EXTERN> -1838.42687 -3693.55135 0.00000 -2575.06372 0.00000 DYNA PRESS> 0.00000 -2054.60567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089100 UPDECI: Nonbond update at step 1089120 UPDECI: Nonbond update at step 1089140 UPDECI: Nonbond update at step 1089160 UPDECI: Nonbond update at step 1089180 DYNA> 1089200 2178.40000 -3785.93752 2033.10289 -5819.04040 297.97697 DYNA PROP> 21.49754 -3766.69941 2093.28305 19.23811 1315.85455 DYNA INTERN> 690.99371 936.57674 0.00000 355.72058 300.25689 DYNA EXTERN> -1837.17510 -3699.64405 0.00000 -2565.76919 0.00000 DYNA PRESS> 0.00000 -877.23637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1089200 2178.40000 -3785.93752 2033.10289 -5819.04040 297.97697 DYNA PROP> 21.49754 -3758.94777 2093.28305 26.98974 1315.85455 DYNA INTERN> 690.99371 936.57674 0.00000 355.72058 300.25689 DYNA EXTERN> -1837.17510 -3699.64405 0.00000 -2565.76919 0.00000 DYNA PRESS> 0.00000 -877.23637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089200 UPDECI: Nonbond update at step 1089220 UPDECI: Nonbond update at step 1089240 UPDECI: Nonbond update at step 1089260 UPDECI: Nonbond update at step 1089280 DYNA> 1089300 2178.60000 -3784.89591 2012.74302 -5797.63893 294.99297 DYNA PROP> 21.69110 -3766.32666 2073.37708 18.56924 2520.37077 DYNA INTERN> 689.08388 952.74476 0.00000 363.74192 305.32165 DYNA EXTERN> -1834.94112 -3714.54815 0.00000 -2559.04185 0.00000 DYNA PRESS> 0.00000 -1680.24718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089300 UPDECI: Nonbond update at step 1089320 UPDECI: Nonbond update at step 1089340 UPDECI: Nonbond update at step 1089360 UPDECI: Nonbond update at step 1089380 DYNA> 1089400 2178.80000 -3788.23582 2034.01306 -5822.24888 298.11036 DYNA PROP> 20.98007 -3766.21640 2091.15913 22.01943 1939.90620 DYNA INTERN> 639.39647 950.58400 0.00000 383.53249 321.68249 DYNA EXTERN> -1849.37474 -3704.91059 0.00000 -2563.15901 0.00000 DYNA PRESS> 0.00000 -1293.27080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1089400 2178.80000 -3788.23582 2034.01306 -5822.24888 298.11036 DYNA PROP> 20.98007 -3769.97316 2091.15913 18.26266 1939.90620 DYNA INTERN> 639.39647 950.58400 0.00000 383.53249 321.68249 DYNA EXTERN> -1849.37474 -3704.91059 0.00000 -2563.15901 0.00000 DYNA PRESS> 0.00000 -1293.27080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089400 UPDECI: Nonbond update at step 1089420 UPDECI: Nonbond update at step 1089440 UPDECI: Nonbond update at step 1089460 UPDECI: Nonbond update at step 1089480 DYNA> 1089500 2179.00000 -3787.37023 2073.82486 -5861.19509 303.94529 DYNA PROP> 21.22790 -3765.63401 2131.79335 21.73621 2323.61802 DYNA INTERN> 649.74751 966.06969 0.00000 351.24454 298.86458 DYNA EXTERN> -1829.45278 -3733.17103 0.00000 -2564.49760 0.00000 DYNA PRESS> 0.00000 -1549.07868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089500 UPDECI: Nonbond update at step 1089520 UPDECI: Nonbond update at step 1089540 UPDECI: Nonbond update at step 1089560 UPDECI: Nonbond update at step 1089580 DYNA> 1089600 2179.20000 -3784.36637 1996.58207 -5780.94844 292.62438 DYNA PROP> 21.63097 -3765.70500 2057.69977 18.66137 1860.90299 DYNA INTERN> 679.19882 995.39738 0.00000 365.51475 304.99512 DYNA EXTERN> -1854.40269 -3703.82414 0.00000 -2567.82767 0.00000 DYNA PRESS> 0.00000 -1240.60199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1089600 2179.20000 -3784.36637 1996.58207 -5780.94844 292.62438 DYNA PROP> 21.63097 -3769.00123 2057.69977 15.36514 1860.90299 DYNA INTERN> 679.19882 995.39738 0.00000 365.51475 304.99512 DYNA EXTERN> -1854.40269 -3703.82414 0.00000 -2567.82767 0.00000 DYNA PRESS> 0.00000 -1240.60199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089600 UPDECI: Nonbond update at step 1089620 UPDECI: Nonbond update at step 1089640 UPDECI: Nonbond update at step 1089660 UPDECI: Nonbond update at step 1089680 DYNA> 1089700 2179.40000 -3785.74571 2053.39524 -5839.14095 300.95107 DYNA PROP> 21.69596 -3765.75762 2113.78693 19.98809 811.87900 DYNA INTERN> 691.93682 926.83695 0.00000 373.74681 285.22261 DYNA EXTERN> -1806.77701 -3758.73100 0.00000 -2551.37612 0.00000 DYNA PRESS> 0.00000 -541.25267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089700 UPDECI: Nonbond update at step 1089720 UPDECI: Nonbond update at step 1089740 UPDECI: Nonbond update at step 1089760 UPDECI: Nonbond update at step 1089780 DYNA> 1089800 2179.60000 -3786.07731 2028.22914 -5814.30645 297.26266 DYNA PROP> 21.40930 -3764.91067 2087.26480 21.16665 1697.37908 DYNA INTERN> 679.33556 947.23739 0.00000 379.71372 306.86178 DYNA EXTERN> -1839.53288 -3761.76414 0.00000 -2526.15788 0.00000 DYNA PRESS> 0.00000 -1131.58605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1089800 2179.60000 -3786.07731 2028.22914 -5814.30645 297.26266 DYNA PROP> 21.40930 -3767.66881 2087.26480 18.40850 1697.37908 DYNA INTERN> 679.33556 947.23739 0.00000 379.71372 306.86178 DYNA EXTERN> -1839.53288 -3761.76414 0.00000 -2526.15788 0.00000 DYNA PRESS> 0.00000 -1131.58605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089800 UPDECI: Nonbond update at step 1089820 UPDECI: Nonbond update at step 1089840 UPDECI: Nonbond update at step 1089860 UPDECI: Nonbond update at step 1089880 DYNA> 1089900 2179.80000 -3783.42103 2014.69899 -5798.12002 295.27964 DYNA PROP> 21.60430 -3764.39221 2074.54343 19.02883 1682.13713 DYNA INTERN> 665.50981 947.70019 0.00000 394.22020 305.93414 DYNA EXTERN> -1833.49369 -3740.48022 0.00000 -2537.51044 0.00000 DYNA PRESS> 0.00000 -1121.42475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1089900 UPDECI: Nonbond update at step 1089920 UPDECI: Nonbond update at step 1089940 UPDECI: Nonbond update at step 1089960 UPDECI: Nonbond update at step 1089980 DYNA> 1090000 2180.00000 -3784.36655 2077.20382 -5861.57037 304.44052 DYNA PROP> 21.42174 -3763.73736 2135.83688 20.62919 2348.82159 DYNA INTERN> 691.28673 926.03293 0.00000 365.45165 279.98127 DYNA EXTERN> -1865.94895 -3698.62533 0.00000 -2559.74867 0.00000 DYNA PRESS> 0.00000 -1565.88106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2180.00000 -3785.55168 2037.46440 -5823.01608 298.61620 AVER PROP> 21.54146 -3765.65120 2097.17536 19.90048 2133.30055 AVER INTERN> 678.89719 945.79969 0.00000 370.56328 303.88563 AVER EXTERN> -1847.89337 -3715.13457 0.00000 -2559.13394 0.00000 AVER PRESS> 0.00000 -1422.20037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2180.00000 1.37995 25.47132 26.22048 3.73315 FLUC PROP> 0.23123 0.80399 24.83873 1.20958 673.95590 FLUC INTERN> 19.00782 21.32510 0.00000 11.72888 11.40362 FLUC EXTERN> 17.27516 23.21908 0.00000 13.63597 0.00000 FLUC PRESS> 0.00000 449.30393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03340325E-03 2.03340325E-03 E AT STEP 0 : -3766.6689 -3766.6689 CORR. COEFFICIENT : 0.73010028 0.73010028 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1090000 2180.00000 -3784.36655 2077.20382 -5861.57037 304.44052 DYNA PROP> 21.42174 -3765.09067 2135.83688 19.27588 2348.82159 DYNA INTERN> 691.28673 926.03293 0.00000 365.45165 279.98127 DYNA EXTERN> -1865.94895 -3698.62533 0.00000 -2559.74867 0.00000 DYNA PRESS> 0.00000 -1565.88106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090000 UPDECI: Nonbond update at step 1090020 UPDECI: Nonbond update at step 1090040 UPDECI: Nonbond update at step 1090060 UPDECI: Nonbond update at step 1090080 DYNA> 1090100 2180.20000 -3782.90341 2026.88123 -5809.78464 297.06510 DYNA PROP> 21.51254 -3763.14539 2086.16485 19.75803 2554.09776 DYNA INTERN> 676.13705 941.15244 0.00000 373.02683 317.96217 DYNA EXTERN> -1850.70223 -3727.27689 0.00000 -2540.08400 0.00000 DYNA PRESS> 0.00000 -1702.73184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090100 UPDECI: Nonbond update at step 1090120 UPDECI: Nonbond update at step 1090140 UPDECI: Nonbond update at step 1090160 UPDECI: Nonbond update at step 1090180 DYNA> 1090200 2180.40000 -3782.98406 2037.04115 -5820.02521 298.55417 DYNA PROP> 21.47771 -3763.13428 2095.78369 19.84978 2007.22667 DYNA INTERN> 686.39181 922.01722 0.00000 369.78578 318.53917 DYNA EXTERN> -1877.01973 -3700.70624 0.00000 -2539.03322 0.00000 DYNA PRESS> 0.00000 -1338.15111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1090200 2180.40000 -3782.98406 2037.04115 -5820.02521 298.55417 DYNA PROP> 21.47771 -3759.42732 2095.78369 23.55674 2007.22667 DYNA INTERN> 686.39181 922.01722 0.00000 369.78578 318.53917 DYNA EXTERN> -1877.01973 -3700.70624 0.00000 -2539.03322 0.00000 DYNA PRESS> 0.00000 -1338.15111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090200 UPDECI: Nonbond update at step 1090220 UPDECI: Nonbond update at step 1090240 UPDECI: Nonbond update at step 1090260 UPDECI: Nonbond update at step 1090280 DYNA> 1090300 2180.60000 -3781.21795 2044.07381 -5825.29176 299.58489 DYNA PROP> 21.44195 -3763.18667 2104.33106 18.03128 3302.51623 DYNA INTERN> 704.13528 901.53567 0.00000 362.30909 317.13581 DYNA EXTERN> -1861.75498 -3691.75193 0.00000 -2556.90070 0.00000 DYNA PRESS> 0.00000 -2201.67749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090300 UPDECI: Nonbond update at step 1090320 UPDECI: Nonbond update at step 1090340 UPDECI: Nonbond update at step 1090360 UPDECI: Nonbond update at step 1090380 DYNA> 1090400 2180.80000 -3781.97840 2028.18418 -5810.16258 297.25607 DYNA PROP> 21.46388 -3762.91135 2087.96081 19.06705 1701.80866 DYNA INTERN> 676.31149 919.11350 0.00000 378.05682 292.74336 DYNA EXTERN> -1847.78746 -3676.33411 0.00000 -2552.26618 0.00000 DYNA PRESS> 0.00000 -1134.53910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1090400 2180.80000 -3781.97840 2028.18418 -5810.16258 297.25607 DYNA PROP> 21.46388 -3765.02993 2087.96081 16.94847 1701.80866 DYNA INTERN> 676.31149 919.11350 0.00000 378.05682 292.74336 DYNA EXTERN> -1847.78746 -3676.33411 0.00000 -2552.26618 0.00000 DYNA PRESS> 0.00000 -1134.53910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090400 UPDECI: Nonbond update at step 1090420 UPDECI: Nonbond update at step 1090440 UPDECI: Nonbond update at step 1090460 UPDECI: Nonbond update at step 1090480 DYNA> 1090500 2181.00000 -3782.55431 2014.39987 -5796.95418 295.23580 DYNA PROP> 21.63493 -3763.70568 2074.16579 18.84862 1371.96834 DYNA INTERN> 679.52876 932.60593 0.00000 397.33772 293.91626 DYNA EXTERN> -1859.43794 -3692.19536 0.00000 -2548.70956 0.00000 DYNA PRESS> 0.00000 -914.64556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090500 UPDECI: Nonbond update at step 1090520 UPDECI: Nonbond update at step 1090540 UPDECI: Nonbond update at step 1090560 UPDECI: Nonbond update at step 1090580 DYNA> 1090600 2181.20000 -3784.70249 2042.03598 -5826.73847 299.28622 DYNA PROP> 21.23369 -3763.89034 2100.22920 20.81215 2762.26558 DYNA INTERN> 678.60768 909.96091 0.00000 375.30150 317.50871 DYNA EXTERN> -1810.06660 -3751.02011 0.00000 -2547.03055 0.00000 DYNA PRESS> 0.00000 -1841.51039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1090600 2181.20000 -3784.70249 2042.03598 -5826.73847 299.28622 DYNA PROP> 21.23369 -3767.63364 2100.22920 17.06885 2762.26558 DYNA INTERN> 678.60768 909.96091 0.00000 375.30150 317.50871 DYNA EXTERN> -1810.06660 -3751.02011 0.00000 -2547.03055 0.00000 DYNA PRESS> 0.00000 -1841.51039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090600 UPDECI: Nonbond update at step 1090620 UPDECI: Nonbond update at step 1090640 UPDECI: Nonbond update at step 1090660 UPDECI: Nonbond update at step 1090680 DYNA> 1090700 2181.40000 -3784.95933 2045.26663 -5830.22596 299.75972 DYNA PROP> 21.19763 -3764.52244 2103.45564 20.43689 1774.98344 DYNA INTERN> 683.70953 924.92298 0.00000 362.33247 302.54556 DYNA EXTERN> -1818.95031 -3719.86330 0.00000 -2564.92289 0.00000 DYNA PRESS> 0.00000 -1183.32229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090700 UPDECI: Nonbond update at step 1090720 UPDECI: Nonbond update at step 1090740 UPDECI: Nonbond update at step 1090760 UPDECI: Nonbond update at step 1090780 DYNA> 1090800 2181.60000 -3783.77151 2027.84588 -5811.61740 297.20649 DYNA PROP> 21.26933 -3765.10261 2087.13914 18.66891 2064.57569 DYNA INTERN> 663.54367 955.92321 0.00000 367.65372 322.99814 DYNA EXTERN> -1841.48725 -3715.60057 0.00000 -2564.64831 0.00000 DYNA PRESS> 0.00000 -1376.38379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1090800 2181.60000 -3783.77151 2027.84588 -5811.61740 297.20649 DYNA PROP> 21.26933 -3767.66878 2087.13914 16.10274 2064.57569 DYNA INTERN> 663.54367 955.92321 0.00000 367.65372 322.99814 DYNA EXTERN> -1841.48725 -3715.60057 0.00000 -2564.64831 0.00000 DYNA PRESS> 0.00000 -1376.38379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090800 UPDECI: Nonbond update at step 1090820 UPDECI: Nonbond update at step 1090840 UPDECI: Nonbond update at step 1090860 UPDECI: Nonbond update at step 1090880 DYNA> 1090900 2181.80000 -3782.66141 2046.44390 -5829.10531 299.93226 DYNA PROP> 21.31258 -3764.25275 2105.73097 18.40866 1627.25602 DYNA INTERN> 662.05420 934.73092 0.00000 367.93424 315.58877 DYNA EXTERN> -1820.11680 -3732.55086 0.00000 -2556.74579 0.00000 DYNA PRESS> 0.00000 -1084.83735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1090900 UPDECI: Nonbond update at step 1090920 UPDECI: Nonbond update at step 1090940 UPDECI: Nonbond update at step 1090960 UPDECI: Nonbond update at step 1090980 DYNA> 1091000 2182.00000 -3783.51010 2040.90963 -5824.41973 299.12114 DYNA PROP> 21.52058 -3764.15387 2099.84948 19.35623 1949.13160 DYNA INTERN> 678.99072 942.64709 0.00000 373.14592 304.71795 DYNA EXTERN> -1842.45121 -3714.94143 0.00000 -2566.52877 0.00000 DYNA PRESS> 0.00000 -1299.42107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2182.00000 -3783.25458 2036.01640 -5819.27098 298.40398 AVER PROP> 21.41177 -3763.61131 2094.95008 19.64327 2076.41666 AVER INTERN> 674.88593 939.16331 0.00000 371.15521 305.57382 AVER EXTERN> -1846.82528 -3710.16294 0.00000 -2553.06105 0.00000 AVER PRESS> 0.00000 -1384.27777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2182.00000 1.10480 25.32104 25.98910 3.71112 FLUC PROP> 0.19964 0.63914 24.74572 1.03621 696.99355 FLUC INTERN> 17.14317 21.41675 0.00000 11.91813 12.87412 FLUC EXTERN> 20.16104 21.82296 0.00000 9.05192 0.00000 FLUC PRESS> 0.00000 464.66237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.72354938E-03 -1.72354938E-03 E AT STEP 0 : -3762.7487 -3762.7487 CORR. COEFFICIENT : -0.77846690 -0.77846690 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1091000 2182.00000 -3783.51010 2040.90963 -5824.41973 299.12114 DYNA PROP> 21.52058 -3766.83243 2099.84948 16.67767 1949.13160 DYNA INTERN> 678.99072 942.64709 0.00000 373.14592 304.71795 DYNA EXTERN> -1842.45121 -3714.94143 0.00000 -2566.52877 0.00000 DYNA PRESS> 0.00000 -1299.42107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091000 UPDECI: Nonbond update at step 1091020 UPDECI: Nonbond update at step 1091040 UPDECI: Nonbond update at step 1091060 UPDECI: Nonbond update at step 1091080 DYNA> 1091100 2182.20000 -3781.77985 2021.59187 -5803.37171 296.28988 DYNA PROP> 21.35331 -3762.99659 2081.06806 18.78326 2136.61547 DYNA INTERN> 672.61277 965.12216 0.00000 380.29164 301.47252 DYNA EXTERN> -1843.00853 -3711.98946 0.00000 -2567.87282 0.00000 DYNA PRESS> 0.00000 -1424.41031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091100 UPDECI: Nonbond update at step 1091120 UPDECI: Nonbond update at step 1091140 UPDECI: Nonbond update at step 1091160 UPDECI: Nonbond update at step 1091180 DYNA> 1091200 2182.40000 -3780.35279 2022.23671 -5802.58950 296.38439 DYNA PROP> 21.54979 -3762.44304 2082.45540 17.90975 3116.12227 DYNA INTERN> 704.27460 936.35980 0.00000 385.86269 306.82252 DYNA EXTERN> -1844.86994 -3740.20455 0.00000 -2550.83462 0.00000 DYNA PRESS> 0.00000 -2077.41485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1091200 2182.40000 -3780.35279 2022.23671 -5802.58950 296.38439 DYNA PROP> 21.54979 -3757.42989 2082.45540 22.92290 3116.12227 DYNA INTERN> 704.27460 936.35980 0.00000 385.86269 306.82252 DYNA EXTERN> -1844.86994 -3740.20455 0.00000 -2550.83462 0.00000 DYNA PRESS> 0.00000 -2077.41485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091200 UPDECI: Nonbond update at step 1091220 UPDECI: Nonbond update at step 1091240 UPDECI: Nonbond update at step 1091260 UPDECI: Nonbond update at step 1091280 DYNA> 1091300 2182.60000 -3782.95147 2051.04832 -5833.99979 300.60710 DYNA PROP> 21.03667 -3761.62854 2108.42587 21.32292 830.10703 DYNA INTERN> 659.37346 940.41409 0.00000 380.92976 308.99587 DYNA EXTERN> -1865.13786 -3731.95365 0.00000 -2526.62146 0.00000 DYNA PRESS> 0.00000 -553.40469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091300 UPDECI: Nonbond update at step 1091320 UPDECI: Nonbond update at step 1091340 UPDECI: Nonbond update at step 1091360 UPDECI: Nonbond update at step 1091380 DYNA> 1091400 2182.80000 -3781.31948 2016.58392 -5797.90340 295.55590 DYNA PROP> 21.53246 -3761.81896 2075.96732 19.50052 2586.74897 DYNA INTERN> 699.92928 955.28959 0.00000 378.56559 281.96710 DYNA EXTERN> -1849.09994 -3731.06688 0.00000 -2533.48814 0.00000 DYNA PRESS> 0.00000 -1724.49931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1091400 2182.80000 -3781.31948 2016.58392 -5797.90340 295.55590 DYNA PROP> 21.53246 -3758.62360 2075.96732 22.69587 2586.74897 DYNA INTERN> 699.92928 955.28959 0.00000 378.56559 281.96710 DYNA EXTERN> -1849.09994 -3731.06688 0.00000 -2533.48814 0.00000 DYNA PRESS> 0.00000 -1724.49931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091400 UPDECI: Nonbond update at step 1091420 UPDECI: Nonbond update at step 1091440 UPDECI: Nonbond update at step 1091460 UPDECI: Nonbond update at step 1091480 DYNA> 1091500 2183.00000 -3783.22661 2056.08363 -5839.31024 301.34508 DYNA PROP> 21.22317 -3762.50248 2114.39338 20.72413 1918.46594 DYNA INTERN> 671.78509 937.75488 0.00000 373.16276 298.63385 DYNA EXTERN> -1865.69464 -3711.71966 0.00000 -2543.23252 0.00000 DYNA PRESS> 0.00000 -1278.97729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091500 UPDECI: Nonbond update at step 1091520 UPDECI: Nonbond update at step 1091540 UPDECI: Nonbond update at step 1091560 UPDECI: Nonbond update at step 1091580 DYNA> 1091600 2183.20000 -3781.52349 2013.20303 -5794.72652 295.06039 DYNA PROP> 21.67666 -3762.38858 2073.29520 19.13491 2158.42369 DYNA INTERN> 694.98411 941.98681 0.00000 380.50925 307.42437 DYNA EXTERN> -1841.61844 -3741.50638 0.00000 -2536.50624 0.00000 DYNA PRESS> 0.00000 -1438.94912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1091600 2183.20000 -3781.52349 2013.20303 -5794.72652 295.06039 DYNA PROP> 21.67666 -3766.13663 2073.29520 15.38686 2158.42369 DYNA INTERN> 694.98411 941.98681 0.00000 380.50925 307.42437 DYNA EXTERN> -1841.61844 -3741.50638 0.00000 -2536.50624 0.00000 DYNA PRESS> 0.00000 -1438.94912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091600 UPDECI: Nonbond update at step 1091620 UPDECI: Nonbond update at step 1091640 UPDECI: Nonbond update at step 1091660 UPDECI: Nonbond update at step 1091680 DYNA> 1091700 2183.40000 -3781.29283 2056.15398 -5837.44680 301.35540 DYNA PROP> 21.59903 -3762.16670 2116.33619 19.12612 2273.99565 DYNA INTERN> 697.31846 936.20975 0.00000 381.45827 276.80033 DYNA EXTERN> -1870.41756 -3719.90024 0.00000 -2538.91581 0.00000 DYNA PRESS> 0.00000 -1515.99710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091700 UPDECI: Nonbond update at step 1091720 UPDECI: Nonbond update at step 1091740 UPDECI: Nonbond update at step 1091760 UPDECI: Nonbond update at step 1091780 DYNA> 1091800 2183.60000 -3782.27219 2041.08530 -5823.35750 299.14689 DYNA PROP> 21.47529 -3762.27104 2099.99294 20.00115 411.38702 DYNA INTERN> 701.02552 919.43067 0.00000 399.40061 309.62434 DYNA EXTERN> -1822.73786 -3784.86258 0.00000 -2545.23819 0.00000 DYNA PRESS> 0.00000 -274.25802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1091800 2183.60000 -3782.27219 2041.08530 -5823.35750 299.14689 DYNA PROP> 21.47529 -3766.83233 2099.99294 15.43986 411.38702 DYNA INTERN> 701.02552 919.43067 0.00000 399.40061 309.62434 DYNA EXTERN> -1822.73786 -3784.86258 0.00000 -2545.23819 0.00000 DYNA PRESS> 0.00000 -274.25802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091800 UPDECI: Nonbond update at step 1091820 UPDECI: Nonbond update at step 1091840 UPDECI: Nonbond update at step 1091860 UPDECI: Nonbond update at step 1091880 DYNA> 1091900 2183.80000 -3784.51569 2053.97206 -5838.48775 301.03561 DYNA PROP> 21.16589 -3763.20975 2111.39975 21.30594 2609.09141 DYNA INTERN> 655.66409 917.53621 0.00000 388.38175 315.26136 DYNA EXTERN> -1822.95453 -3727.00762 0.00000 -2565.36901 0.00000 DYNA PRESS> 0.00000 -1739.39427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1091900 UPDECI: Nonbond update at step 1091920 UPDECI: Nonbond update at step 1091940 UPDECI: Nonbond update at step 1091960 UPDECI: Nonbond update at step 1091980 DYNA> 1092000 2184.00000 -3784.78763 2049.53173 -5834.31936 300.38482 DYNA PROP> 20.93021 -3763.22353 2106.42341 21.56410 1406.05014 DYNA INTERN> 643.59194 910.62388 0.00000 400.69051 311.05298 DYNA EXTERN> -1816.88171 -3719.83664 0.00000 -2563.56031 0.00000 DYNA PRESS> 0.00000 -937.36676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2184.00000 -3782.21191 2035.94780 -5818.15971 298.39392 AVER PROP> 21.42844 -3762.50850 2095.05141 19.70341 2073.72866 AVER INTERN> 678.68525 939.13342 0.00000 380.20786 304.78933 AVER EXTERN> -1839.79855 -3735.35834 0.00000 -2545.81869 0.00000 AVER PRESS> 0.00000 -1382.48577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2184.00000 1.23754 22.53551 23.14507 3.30286 FLUC PROP> 0.22994 0.67904 21.90542 1.14667 742.76099 FLUC INTERN> 18.33038 20.24228 0.00000 10.75426 12.13397 FLUC EXTERN> 21.76606 18.98758 0.00000 15.61872 0.00000 FLUC PRESS> 0.00000 495.17400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.94032856E-04 -1.94032856E-04 E AT STEP 0 : -3762.4114 -3762.4114 CORR. COEFFICIENT : -8.24879053E-02 -8.24879053E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1092000 2184.00000 -3784.78763 2049.53173 -5834.31936 300.38482 DYNA PROP> 20.93021 -3765.48713 2106.42341 19.30050 1406.05014 DYNA INTERN> 643.59194 910.62388 0.00000 400.69051 311.05298 DYNA EXTERN> -1816.88171 -3719.83664 0.00000 -2563.56031 0.00000 DYNA PRESS> 0.00000 -937.36676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092000 UPDECI: Nonbond update at step 1092020 UPDECI: Nonbond update at step 1092040 UPDECI: Nonbond update at step 1092060 UPDECI: Nonbond update at step 1092080 DYNA> 1092100 2184.20000 -3783.37252 2008.71664 -5792.08917 294.40285 DYNA PROP> 21.21246 -3764.08616 2067.74015 19.28636 2749.43119 DYNA INTERN> 697.80138 934.35457 0.00000 393.67294 299.74195 DYNA EXTERN> -1827.50870 -3721.92147 0.00000 -2568.22984 0.00000 DYNA PRESS> 0.00000 -1832.95413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092100 UPDECI: Nonbond update at step 1092120 UPDECI: Nonbond update at step 1092140 UPDECI: Nonbond update at step 1092160 UPDECI: Nonbond update at step 1092180 DYNA> 1092200 2184.40000 -3782.93201 1980.89677 -5763.82878 290.32550 DYNA PROP> 21.48140 -3763.89810 2039.59419 19.03392 2340.64874 DYNA INTERN> 673.98372 967.39258 0.00000 371.86182 326.18691 DYNA EXTERN> -1820.86858 -3704.56117 0.00000 -2577.82407 0.00000 DYNA PRESS> 0.00000 -1560.43250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1092200 2184.40000 -3782.93201 1980.89677 -5763.82878 290.32550 DYNA PROP> 21.48140 -3768.45250 2039.59419 14.47951 2340.64874 DYNA INTERN> 673.98372 967.39258 0.00000 371.86182 326.18691 DYNA EXTERN> -1820.86858 -3704.56117 0.00000 -2577.82407 0.00000 DYNA PRESS> 0.00000 -1560.43250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092200 UPDECI: Nonbond update at step 1092220 UPDECI: Nonbond update at step 1092240 UPDECI: Nonbond update at step 1092260 UPDECI: Nonbond update at step 1092280 DYNA> 1092300 2184.60000 -3785.39986 2049.37652 -5834.77637 300.36207 DYNA PROP> 21.07356 -3763.89554 2106.04328 21.50432 3051.35542 DYNA INTERN> 697.70295 920.50758 0.00000 384.89127 299.94449 DYNA EXTERN> -1827.28090 -3740.95560 0.00000 -2569.58616 0.00000 DYNA PRESS> 0.00000 -2034.23694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092300 UPDECI: Nonbond update at step 1092320 UPDECI: Nonbond update at step 1092340 UPDECI: Nonbond update at step 1092360 UPDECI: Nonbond update at step 1092380 DYNA> 1092400 2184.80000 -3783.53821 2026.58162 -5810.11983 297.02119 DYNA PROP> 21.24424 -3763.75320 2084.57116 19.78500 1814.68149 DYNA INTERN> 645.40371 944.16876 0.00000 362.06156 295.35794 DYNA EXTERN> -1793.58506 -3703.86609 0.00000 -2559.66066 0.00000 DYNA PRESS> 0.00000 -1209.78766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1092400 2184.80000 -3783.53821 2026.58162 -5810.11983 297.02119 DYNA PROP> 21.24424 -3777.29267 2084.57116 6.24554 1814.68149 DYNA INTERN> 645.40371 944.16876 0.00000 362.06156 295.35794 DYNA EXTERN> -1793.58506 -3703.86609 0.00000 -2559.66066 0.00000 DYNA PRESS> 0.00000 -1209.78766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092400 UPDECI: Nonbond update at step 1092420 UPDECI: Nonbond update at step 1092440 UPDECI: Nonbond update at step 1092460 UPDECI: Nonbond update at step 1092480 DYNA> 1092500 2185.00000 -3783.46209 2034.73339 -5818.19548 298.21594 DYNA PROP> 21.00009 -3764.06946 2091.94920 19.39262 1153.59448 DYNA INTERN> 642.93176 968.38267 0.00000 384.70648 322.15678 DYNA EXTERN> -1844.36091 -3721.43973 0.00000 -2570.57252 0.00000 DYNA PRESS> 0.00000 -769.06298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092500 UPDECI: Nonbond update at step 1092520 UPDECI: Nonbond update at step 1092540 UPDECI: Nonbond update at step 1092560 UPDECI: Nonbond update at step 1092580 DYNA> 1092600 2185.20000 -3782.46086 2053.11047 -5835.57133 300.90933 DYNA PROP> 21.04432 -3762.94848 2110.79103 19.51239 2297.93980 DYNA INTERN> 662.95093 955.46486 0.00000 361.43347 293.78340 DYNA EXTERN> -1828.67828 -3725.03697 0.00000 -2555.48873 0.00000 DYNA PRESS> 0.00000 -1531.95987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1092600 2185.20000 -3782.46086 2053.11047 -5835.57133 300.90933 DYNA PROP> 21.04432 -3763.14105 2110.79103 19.31981 2297.93980 DYNA INTERN> 662.95093 955.46486 0.00000 361.43347 293.78340 DYNA EXTERN> -1828.67828 -3725.03697 0.00000 -2555.48873 0.00000 DYNA PRESS> 0.00000 -1531.95987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092600 UPDECI: Nonbond update at step 1092620 UPDECI: Nonbond update at step 1092640 UPDECI: Nonbond update at step 1092660 UPDECI: Nonbond update at step 1092680 DYNA> 1092700 2185.40000 -3782.59499 2079.98027 -5862.57526 304.84744 DYNA PROP> 20.98559 -3762.02592 2137.33041 20.56906 2763.95345 DYNA INTERN> 636.03503 967.75405 0.00000 347.05799 293.65101 DYNA EXTERN> -1824.98467 -3742.40126 0.00000 -2539.68742 0.00000 DYNA PRESS> 0.00000 -1842.63563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092700 UPDECI: Nonbond update at step 1092720 UPDECI: Nonbond update at step 1092740 UPDECI: Nonbond update at step 1092760 UPDECI: Nonbond update at step 1092780 DYNA> 1092800 2185.60000 -3778.40028 2039.44203 -5817.84232 298.90605 DYNA PROP> 21.52993 -3761.58267 2099.91398 16.81762 2607.75992 DYNA INTERN> 707.57538 940.38074 0.00000 376.43821 298.99731 DYNA EXTERN> -1837.38388 -3758.99612 0.00000 -2544.85395 0.00000 DYNA PRESS> 0.00000 -1738.50661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1092800 2185.60000 -3778.40028 2039.44203 -5817.84232 298.90605 DYNA PROP> 21.52993 -3761.01626 2099.91398 17.38402 2607.75992 DYNA INTERN> 707.57538 940.38074 0.00000 376.43821 298.99731 DYNA EXTERN> -1837.38388 -3758.99612 0.00000 -2544.85395 0.00000 DYNA PRESS> 0.00000 -1738.50661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092800 UPDECI: Nonbond update at step 1092820 UPDECI: Nonbond update at step 1092840 UPDECI: Nonbond update at step 1092860 UPDECI: Nonbond update at step 1092880 DYNA> 1092900 2185.80000 -3779.30763 1999.02983 -5778.33746 292.98313 DYNA PROP> 21.32797 -3761.21531 2057.86415 18.09233 1953.43457 DYNA INTERN> 674.73623 950.48236 0.00000 392.76614 313.27041 DYNA EXTERN> -1831.32640 -3736.27600 0.00000 -2541.99021 0.00000 DYNA PRESS> 0.00000 -1302.28971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1092900 UPDECI: Nonbond update at step 1092920 UPDECI: Nonbond update at step 1092940 UPDECI: Nonbond update at step 1092960 UPDECI: Nonbond update at step 1092980 DYNA> 1093000 2186.00000 -3780.12394 2025.54617 -5805.67011 296.86943 DYNA PROP> 21.26397 -3761.23283 2083.55570 18.89110 2867.40907 DYNA INTERN> 689.65918 928.89180 0.00000 387.39751 295.80510 DYNA EXTERN> -1851.13555 -3706.46142 0.00000 -2549.82672 0.00000 DYNA PRESS> 0.00000 -1911.60604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2186.00000 -3782.23879 2034.37658 -5816.61536 298.16364 AVER PROP> 21.25033 -3762.84353 2092.57424 19.39525 2099.24038 AVER INTERN> 671.71772 941.04835 0.00000 376.44323 307.42152 AVER EXTERN> -1829.71838 -3725.77330 0.00000 -2557.75450 0.00000 AVER PRESS> 0.00000 -1399.49359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2186.00000 1.62443 26.06412 26.63818 3.82003 FLUC PROP> 0.23605 1.12587 25.38670 1.19993 723.67220 FLUC INTERN> 18.41388 20.94120 0.00000 12.44332 11.43261 FLUC EXTERN> 20.33164 20.21359 0.00000 13.84607 0.00000 FLUC PRESS> 0.00000 482.44813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.41747132E-03 3.41747132E-03 E AT STEP 0 : -3764.5540 -3764.5540 CORR. COEFFICIENT : 0.87624559 0.87624559 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1093000 2186.00000 -3780.12394 2025.54617 -5805.67011 296.86943 DYNA PROP> 21.26397 -3766.57012 2083.55570 13.55381 2867.40907 DYNA INTERN> 689.65918 928.89180 0.00000 387.39751 295.80510 DYNA EXTERN> -1851.13555 -3706.46142 0.00000 -2549.82672 0.00000 DYNA PRESS> 0.00000 -1911.60604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093000 UPDECI: Nonbond update at step 1093020 UPDECI: Nonbond update at step 1093040 UPDECI: Nonbond update at step 1093060 UPDECI: Nonbond update at step 1093080 DYNA> 1093100 2186.20000 -3779.19843 2022.48118 -5801.67961 296.42022 DYNA PROP> 21.39607 -3760.75192 2080.82059 18.44651 1710.09010 DYNA INTERN> 658.72785 961.39269 0.00000 389.16801 304.46593 DYNA EXTERN> -1845.22834 -3720.57146 0.00000 -2549.63430 0.00000 DYNA PRESS> 0.00000 -1140.06007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093100 UPDECI: Nonbond update at step 1093120 UPDECI: Nonbond update at step 1093140 UPDECI: Nonbond update at step 1093160 UPDECI: Nonbond update at step 1093180 DYNA> 1093200 2186.40000 -3780.01603 2052.83892 -5832.85494 300.86953 DYNA PROP> 21.45471 -3760.73199 2111.25111 19.28403 1761.69970 DYNA INTERN> 691.03298 936.49955 0.00000 361.20444 282.70711 DYNA EXTERN> -1820.37863 -3741.88878 0.00000 -2542.03161 0.00000 DYNA PRESS> 0.00000 -1174.46647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1093200 2186.40000 -3780.01603 2052.83892 -5832.85494 300.86953 DYNA PROP> 21.45471 -3768.09385 2111.25111 11.92218 1761.69970 DYNA INTERN> 691.03298 936.49955 0.00000 361.20444 282.70711 DYNA EXTERN> -1820.37863 -3741.88878 0.00000 -2542.03161 0.00000 DYNA PRESS> 0.00000 -1174.46647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093200 UPDECI: Nonbond update at step 1093220 UPDECI: Nonbond update at step 1093240 UPDECI: Nonbond update at step 1093260 UPDECI: Nonbond update at step 1093280 DYNA> 1093300 2186.60000 -3779.87207 2038.60168 -5818.47376 298.78288 DYNA PROP> 21.33547 -3760.69151 2097.64878 19.18056 679.48631 DYNA INTERN> 662.70760 950.42030 0.00000 370.38560 305.70025 DYNA EXTERN> -1814.81416 -3738.97175 0.00000 -2553.90162 0.00000 DYNA PRESS> 0.00000 -452.99087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093300 UPDECI: Nonbond update at step 1093320 UPDECI: Nonbond update at step 1093340 UPDECI: Nonbond update at step 1093360 UPDECI: Nonbond update at step 1093380 DYNA> 1093400 2186.80000 -3779.28422 2022.44643 -5801.73065 296.41513 DYNA PROP> 21.82264 -3761.57984 2083.29550 17.70438 2261.80128 DYNA INTERN> 700.06467 932.80056 0.00000 353.83814 315.53936 DYNA EXTERN> -1787.40547 -3755.94586 0.00000 -2560.62206 0.00000 DYNA PRESS> 0.00000 -1507.86752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1093400 2186.80000 -3779.28422 2022.44643 -5801.73065 296.41513 DYNA PROP> 21.82264 -3752.10310 2083.29550 27.18111 2261.80128 DYNA INTERN> 700.06467 932.80056 0.00000 353.83814 315.53936 DYNA EXTERN> -1787.40547 -3755.94586 0.00000 -2560.62206 0.00000 DYNA PRESS> 0.00000 -1507.86752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093400 UPDECI: Nonbond update at step 1093420 UPDECI: Nonbond update at step 1093440 UPDECI: Nonbond update at step 1093460 UPDECI: Nonbond update at step 1093480 DYNA> 1093500 2187.00000 -3780.21633 1991.87125 -5772.08758 291.93395 DYNA PROP> 21.62043 -3762.08209 2052.31331 18.13424 4604.66617 DYNA INTERN> 687.88747 969.38354 0.00000 382.72211 309.82705 DYNA EXTERN> -1862.46440 -3674.45469 0.00000 -2584.98867 0.00000 DYNA PRESS> 0.00000 -3069.77745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093500 UPDECI: Nonbond update at step 1093520 UPDECI: Nonbond update at step 1093540 UPDECI: Nonbond update at step 1093560 UPDECI: Nonbond update at step 1093580 DYNA> 1093600 2187.20000 -3782.69270 2031.66541 -5814.35811 297.76629 DYNA PROP> 21.11721 -3761.61938 2088.90148 21.07332 2916.86568 DYNA INTERN> 673.79361 943.53727 0.00000 382.62878 274.96793 DYNA EXTERN> -1802.35474 -3712.56542 0.00000 -2574.36553 0.00000 DYNA PRESS> 0.00000 -1944.57712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1093600 2187.20000 -3782.69270 2031.66541 -5814.35811 297.76629 DYNA PROP> 21.11721 -3766.18307 2088.90148 16.50963 2916.86568 DYNA INTERN> 673.79361 943.53727 0.00000 382.62878 274.96793 DYNA EXTERN> -1802.35474 -3712.56542 0.00000 -2574.36553 0.00000 DYNA PRESS> 0.00000 -1944.57712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093600 UPDECI: Nonbond update at step 1093620 UPDECI: Nonbond update at step 1093640 UPDECI: Nonbond update at step 1093660 UPDECI: Nonbond update at step 1093680 DYNA> 1093700 2187.40000 -3781.16737 2015.61306 -5796.78043 295.41361 DYNA PROP> 21.35424 -3760.94876 2073.92085 20.21861 3022.87355 DYNA INTERN> 678.27579 937.55598 0.00000 369.04968 292.06324 DYNA EXTERN> -1830.57064 -3672.91623 0.00000 -2570.23824 0.00000 DYNA PRESS> 0.00000 -2015.24903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093700 UPDECI: Nonbond update at step 1093720 UPDECI: Nonbond update at step 1093740 UPDECI: Nonbond update at step 1093760 UPDECI: Nonbond update at step 1093780 DYNA> 1093800 2187.60000 -3780.78518 2054.71051 -5835.49569 301.14384 DYNA PROP> 21.24693 -3760.32120 2112.71529 20.46397 2560.88187 DYNA INTERN> 664.66560 930.86596 0.00000 362.73116 288.31360 DYNA EXTERN> -1828.79537 -3683.58831 0.00000 -2569.68834 0.00000 DYNA PRESS> 0.00000 -1707.25458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1093800 2187.60000 -3780.78518 2054.71051 -5835.49569 301.14384 DYNA PROP> 21.24693 -3760.30157 2112.71529 20.48361 2560.88187 DYNA INTERN> 664.66560 930.86596 0.00000 362.73116 288.31360 DYNA EXTERN> -1828.79537 -3683.58831 0.00000 -2569.68834 0.00000 DYNA PRESS> 0.00000 -1707.25458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093800 UPDECI: Nonbond update at step 1093820 UPDECI: Nonbond update at step 1093840 UPDECI: Nonbond update at step 1093860 UPDECI: Nonbond update at step 1093880 DYNA> 1093900 2187.80000 -3778.87672 2042.41939 -5821.29610 299.34242 DYNA PROP> 21.32348 -3759.45478 2101.28784 19.42193 1575.70360 DYNA INTERN> 653.56626 960.52322 0.00000 357.97923 290.80878 DYNA EXTERN> -1852.87792 -3671.55357 0.00000 -2559.74211 0.00000 DYNA PRESS> 0.00000 -1050.46907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1093900 UPDECI: Nonbond update at step 1093920 UPDECI: Nonbond update at step 1093940 UPDECI: Nonbond update at step 1093960 UPDECI: Nonbond update at step 1093980 DYNA> 1094000 2188.00000 -3778.46438 2008.48019 -5786.94457 294.36820 DYNA PROP> 21.35569 -3759.36748 2067.78146 19.09691 1039.66791 DYNA INTERN> 675.32809 923.28976 0.00000 353.60802 324.06239 DYNA EXTERN> -1811.91433 -3704.88857 0.00000 -2546.42994 0.00000 DYNA PRESS> 0.00000 -693.11194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2188.00000 -3780.26130 2030.65248 -5810.91378 297.61783 AVER PROP> 21.31214 -3760.72558 2089.25515 19.53572 2098.82181 AVER INTERN> 672.51218 941.27768 0.00000 370.06251 297.57654 AVER EXTERN> -1821.57231 -3709.71581 0.00000 -2561.05456 0.00000 AVER PRESS> 0.00000 -1399.21454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2188.00000 1.37674 24.52493 25.16812 3.59444 FLUC PROP> 0.21783 0.87305 23.84911 1.15198 769.96842 FLUC INTERN> 18.57906 20.63642 0.00000 13.53145 12.94858 FLUC EXTERN> 21.69818 26.83709 0.00000 12.20904 0.00000 FLUC PRESS> 0.00000 513.31228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52011731E-03 1.52011731E-03 E AT STEP 0 : -3761.4864 -3761.4864 CORR. COEFFICIENT : 0.50263089 0.50263089 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1094000 2188.00000 -3778.46438 2008.48019 -5786.94457 294.36820 DYNA PROP> 21.35569 -3757.03867 2067.78146 21.42571 1039.66791 DYNA INTERN> 675.32809 923.28976 0.00000 353.60802 324.06239 DYNA EXTERN> -1811.91433 -3704.88857 0.00000 -2546.42994 0.00000 DYNA PRESS> 0.00000 -693.11194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094000 UPDECI: Nonbond update at step 1094020 UPDECI: Nonbond update at step 1094040 UPDECI: Nonbond update at step 1094060 UPDECI: Nonbond update at step 1094080 DYNA> 1094100 2188.20000 -3780.80113 2045.57772 -5826.37885 299.80531 DYNA PROP> 21.05229 -3760.01617 2103.00523 20.78496 2012.45672 DYNA INTERN> 678.22861 927.76870 0.00000 370.84018 301.13447 DYNA EXTERN> -1838.90077 -3707.67215 0.00000 -2557.77789 0.00000 DYNA PRESS> 0.00000 -1341.63781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094100 UPDECI: Nonbond update at step 1094120 UPDECI: Nonbond update at step 1094140 UPDECI: Nonbond update at step 1094160 UPDECI: Nonbond update at step 1094180 DYNA> 1094200 2188.40000 -3780.57589 2030.33515 -5810.91104 297.57132 DYNA PROP> 21.25017 -3760.11470 2087.99470 20.46119 2814.50234 DYNA INTERN> 681.05141 922.51985 0.00000 383.19119 283.83228 DYNA EXTERN> -1843.09712 -3690.44356 0.00000 -2547.96509 0.00000 DYNA PRESS> 0.00000 -1876.33489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1094200 2188.40000 -3780.57589 2030.33515 -5810.91104 297.57132 DYNA PROP> 21.25017 -3757.57990 2087.99470 22.99600 2814.50234 DYNA INTERN> 681.05141 922.51985 0.00000 383.19119 283.83228 DYNA EXTERN> -1843.09712 -3690.44356 0.00000 -2547.96509 0.00000 DYNA PRESS> 0.00000 -1876.33489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094200 UPDECI: Nonbond update at step 1094220 UPDECI: Nonbond update at step 1094240 UPDECI: Nonbond update at step 1094260 UPDECI: Nonbond update at step 1094280 DYNA> 1094300 2188.60000 -3781.07476 2025.57758 -5806.65234 296.87404 DYNA PROP> 21.10176 -3760.49134 2082.73434 20.58342 2411.66131 DYNA INTERN> 660.26692 954.96556 0.00000 361.95498 317.13859 DYNA EXTERN> -1848.82403 -3689.10235 0.00000 -2563.05202 0.00000 DYNA PRESS> 0.00000 -1607.77421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094300 UPDECI: Nonbond update at step 1094320 UPDECI: Nonbond update at step 1094340 UPDECI: Nonbond update at step 1094360 UPDECI: Nonbond update at step 1094380 DYNA> 1094400 2188.80000 -3778.74190 1999.74034 -5778.48224 293.08726 DYNA PROP> 21.59460 -3761.10346 2058.61446 17.63844 3051.22548 DYNA INTERN> 690.98515 943.13884 0.00000 377.09410 292.64122 DYNA EXTERN> -1836.98851 -3670.23333 0.00000 -2575.11973 0.00000 DYNA PRESS> 0.00000 -2034.15032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1094400 2188.80000 -3778.74190 1999.74034 -5778.48224 293.08726 DYNA PROP> 21.59460 -3759.05959 2058.61446 19.68231 3051.22548 DYNA INTERN> 690.98515 943.13884 0.00000 377.09410 292.64122 DYNA EXTERN> -1836.98851 -3670.23333 0.00000 -2575.11973 0.00000 DYNA PRESS> 0.00000 -2034.15032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094400 UPDECI: Nonbond update at step 1094420 UPDECI: Nonbond update at step 1094440 UPDECI: Nonbond update at step 1094460 UPDECI: Nonbond update at step 1094480 DYNA> 1094500 2189.00000 -3779.15427 2032.41944 -5811.57371 297.87680 DYNA PROP> 21.24131 -3760.52808 2090.62794 18.62619 1324.30542 DYNA INTERN> 678.09376 942.12775 0.00000 373.10283 290.55486 DYNA EXTERN> -1826.37133 -3695.36783 0.00000 -2573.71375 0.00000 DYNA PRESS> 0.00000 -882.87028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094500 UPDECI: Nonbond update at step 1094520 UPDECI: Nonbond update at step 1094540 UPDECI: Nonbond update at step 1094560 UPDECI: Nonbond update at step 1094580 DYNA> 1094600 2189.20000 -3778.43155 2046.96568 -5825.39724 300.00873 DYNA PROP> 21.57656 -3759.77988 2105.64291 18.65168 2822.49402 DYNA INTERN> 699.47465 912.85943 0.00000 379.07803 292.91637 DYNA EXTERN> -1814.46742 -3730.31007 0.00000 -2564.94822 0.00000 DYNA PRESS> 0.00000 -1881.66268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1094600 2189.20000 -3778.43155 2046.96568 -5825.39724 300.00873 DYNA PROP> 21.57656 -3756.13573 2105.64291 22.29583 2822.49402 DYNA INTERN> 699.47465 912.85943 0.00000 379.07803 292.91637 DYNA EXTERN> -1814.46742 -3730.31007 0.00000 -2564.94822 0.00000 DYNA PRESS> 0.00000 -1881.66268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094600 UPDECI: Nonbond update at step 1094620 UPDECI: Nonbond update at step 1094640 UPDECI: Nonbond update at step 1094660 UPDECI: Nonbond update at step 1094680 DYNA> 1094700 2189.40000 -3779.06361 2048.27060 -5827.33421 300.19999 DYNA PROP> 21.38952 -3759.31690 2106.50749 19.74671 404.56119 DYNA INTERN> 707.19193 923.22173 0.00000 360.68800 274.84244 DYNA EXTERN> -1798.92892 -3759.59859 0.00000 -2534.75079 0.00000 DYNA PRESS> 0.00000 -269.70746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094700 UPDECI: Nonbond update at step 1094720 UPDECI: Nonbond update at step 1094740 UPDECI: Nonbond update at step 1094760 UPDECI: Nonbond update at step 1094780 DYNA> 1094800 2189.60000 -3779.60490 2032.35844 -5811.96334 297.86786 DYNA PROP> 21.25735 -3759.89418 2090.46302 19.71073 3674.02961 DYNA INTERN> 678.49897 953.65004 0.00000 357.44720 308.70007 DYNA EXTERN> -1851.68794 -3705.43091 0.00000 -2553.14076 0.00000 DYNA PRESS> 0.00000 -2449.35308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1094800 2189.60000 -3779.60490 2032.35844 -5811.96334 297.86786 DYNA PROP> 21.25735 -3762.65912 2090.46302 16.94578 3674.02961 DYNA INTERN> 678.49897 953.65004 0.00000 357.44720 308.70007 DYNA EXTERN> -1851.68794 -3705.43091 0.00000 -2553.14076 0.00000 DYNA PRESS> 0.00000 -2449.35308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094800 UPDECI: Nonbond update at step 1094820 UPDECI: Nonbond update at step 1094840 UPDECI: Nonbond update at step 1094860 UPDECI: Nonbond update at step 1094880 DYNA> 1094900 2189.80000 -3780.02734 2029.04992 -5809.07726 297.38295 DYNA PROP> 21.14315 -3760.35691 2086.97387 19.67043 1957.22446 DYNA INTERN> 652.79692 956.49594 0.00000 376.29824 286.23974 DYNA EXTERN> -1811.96265 -3710.94315 0.00000 -2558.00230 0.00000 DYNA PRESS> 0.00000 -1304.81631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1094900 UPDECI: Nonbond update at step 1094920 UPDECI: Nonbond update at step 1094940 UPDECI: Nonbond update at step 1094960 UPDECI: Nonbond update at step 1094980 DYNA> 1095000 2190.00000 -3779.52256 2026.97578 -5806.49834 297.07896 DYNA PROP> 21.47481 -3760.43889 2085.84820 19.08367 627.23077 DYNA INTERN> 684.40276 928.85523 0.00000 372.40889 286.84557 DYNA EXTERN> -1805.15107 -3709.36830 0.00000 -2564.49141 0.00000 DYNA PRESS> 0.00000 -418.15385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2190.00000 -3779.53977 2036.14787 -5815.68764 298.42325 AVER PROP> 21.28972 -3760.12384 2094.38745 19.41593 2089.77751 AVER INTERN> 673.51051 939.71868 0.00000 367.44994 298.65405 AVER EXTERN> -1824.93993 -3712.40057 0.00000 -2557.68031 0.00000 AVER PRESS> 0.00000 -1393.18501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2190.00000 1.26540 25.90444 26.63814 3.79662 FLUC PROP> 0.25148 0.49242 25.21184 1.31389 817.05678 FLUC INTERN> 17.91371 19.78339 0.00000 11.13471 12.42024 FLUC EXTERN> 20.35632 19.66572 0.00000 9.83379 0.00000 FLUC PRESS> 0.00000 544.70452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.40274202E-04 2.40274202E-04 E AT STEP 0 : -3760.2441 -3760.2441 CORR. COEFFICIENT : 0.14085697 0.14085697 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1095000 2190.00000 -3779.52256 2026.97578 -5806.49834 297.07896 DYNA PROP> 21.47481 -3751.50874 2085.84820 28.01382 627.23077 DYNA INTERN> 684.40276 928.85523 0.00000 372.40889 286.84557 DYNA EXTERN> -1805.15107 -3709.36830 0.00000 -2564.49141 0.00000 DYNA PRESS> 0.00000 -418.15385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095000 UPDECI: Nonbond update at step 1095020 UPDECI: Nonbond update at step 1095040 UPDECI: Nonbond update at step 1095060 UPDECI: Nonbond update at step 1095080 DYNA> 1095100 2190.20000 -3783.60491 2049.70126 -5833.30617 300.40967 DYNA PROP> 20.91731 -3761.22398 2105.85608 22.38093 2664.18957 DYNA INTERN> 665.73666 951.11396 0.00000 386.29706 258.47538 DYNA EXTERN> -1823.08093 -3698.75408 0.00000 -2573.09422 0.00000 DYNA PRESS> 0.00000 -1776.12638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095100 UPDECI: Nonbond update at step 1095120 UPDECI: Nonbond update at step 1095140 UPDECI: Nonbond update at step 1095160 UPDECI: Nonbond update at step 1095180 DYNA> 1095200 2190.40000 -3782.07446 2033.67839 -5815.75284 298.06131 DYNA PROP> 21.33194 -3761.99324 2092.09572 20.08122 1800.31894 DYNA INTERN> 691.99740 938.21262 0.00000 354.91247 289.24270 DYNA EXTERN> -1806.67949 -3701.25608 0.00000 -2582.18246 0.00000 DYNA PRESS> 0.00000 -1200.21262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1095200 2190.40000 -3782.07446 2033.67839 -5815.75284 298.06131 DYNA PROP> 21.33194 -3756.83607 2092.09572 25.23839 1800.31894 DYNA INTERN> 691.99740 938.21262 0.00000 354.91247 289.24270 DYNA EXTERN> -1806.67949 -3701.25608 0.00000 -2582.18246 0.00000 DYNA PRESS> 0.00000 -1200.21262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095200 UPDECI: Nonbond update at step 1095220 UPDECI: Nonbond update at step 1095240 UPDECI: Nonbond update at step 1095260 UPDECI: Nonbond update at step 1095280 DYNA> 1095300 2190.60000 -3781.29819 2034.08008 -5815.37827 298.12019 DYNA PROP> 21.62172 -3761.42151 2092.92651 19.87668 1165.91019 DYNA INTERN> 689.18985 892.52730 0.00000 371.74054 292.86337 DYNA EXTERN> -1774.72406 -3714.46628 0.00000 -2572.50898 0.00000 DYNA PRESS> 0.00000 -777.27346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095300 UPDECI: Nonbond update at step 1095320 UPDECI: Nonbond update at step 1095340 UPDECI: Nonbond update at step 1095360 UPDECI: Nonbond update at step 1095380 DYNA> 1095400 2190.80000 -3781.18606 2004.52559 -5785.71166 293.78860 DYNA PROP> 21.48902 -3761.42931 2063.76386 19.75675 1844.84753 DYNA INTERN> 674.98051 948.53865 0.00000 366.64585 303.50557 DYNA EXTERN> -1779.09589 -3730.20059 0.00000 -2570.08576 0.00000 DYNA PRESS> 0.00000 -1229.89835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1095400 2190.80000 -3781.18606 2004.52559 -5785.71166 293.78860 DYNA PROP> 21.48902 -3758.74077 2063.76386 22.44530 1844.84753 DYNA INTERN> 674.98051 948.53865 0.00000 366.64585 303.50557 DYNA EXTERN> -1779.09589 -3730.20059 0.00000 -2570.08576 0.00000 DYNA PRESS> 0.00000 -1229.89835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095400 UPDECI: Nonbond update at step 1095420 UPDECI: Nonbond update at step 1095440 UPDECI: Nonbond update at step 1095460 UPDECI: Nonbond update at step 1095480 DYNA> 1095500 2191.00000 -3780.41678 2040.17565 -5820.59243 299.01357 DYNA PROP> 21.55606 -3761.42749 2099.72462 18.98929 802.08090 DYNA INTERN> 677.41312 926.35663 0.00000 341.48181 312.11840 DYNA EXTERN> -1798.58380 -3711.92466 0.00000 -2567.45393 0.00000 DYNA PRESS> 0.00000 -534.72060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095500 UPDECI: Nonbond update at step 1095520 UPDECI: Nonbond update at step 1095540 UPDECI: Nonbond update at step 1095560 UPDECI: Nonbond update at step 1095580 DYNA> 1095600 2191.20000 -3783.12147 2046.56070 -5829.68217 299.94938 DYNA PROP> 21.14058 -3761.06705 2103.48531 22.05442 2524.44903 DYNA INTERN> 680.86022 890.76737 0.00000 376.89290 289.49287 DYNA EXTERN> -1782.84825 -3708.11176 0.00000 -2576.73553 0.00000 DYNA PRESS> 0.00000 -1682.96602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1095600 2191.20000 -3783.12147 2046.56070 -5829.68217 299.94938 DYNA PROP> 21.14058 -3768.85556 2103.48531 14.26591 2524.44903 DYNA INTERN> 680.86022 890.76737 0.00000 376.89290 289.49287 DYNA EXTERN> -1782.84825 -3708.11176 0.00000 -2576.73553 0.00000 DYNA PRESS> 0.00000 -1682.96602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095600 UPDECI: Nonbond update at step 1095620 UPDECI: Nonbond update at step 1095640 UPDECI: Nonbond update at step 1095660 UPDECI: Nonbond update at step 1095680 DYNA> 1095700 2191.40000 -3778.93556 1995.17478 -5774.11034 292.41812 DYNA PROP> 21.67644 -3760.63851 2055.66413 18.29704 2831.09528 DYNA INTERN> 663.92533 964.06957 0.00000 384.85436 305.63321 DYNA EXTERN> -1811.11958 -3698.08170 0.00000 -2583.39152 0.00000 DYNA PRESS> 0.00000 -1887.39686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095700 UPDECI: Nonbond update at step 1095720 UPDECI: Nonbond update at step 1095740 UPDECI: Nonbond update at step 1095760 UPDECI: Nonbond update at step 1095780 DYNA> 1095800 2191.60000 -3780.41009 2031.83027 -5812.24036 297.79045 DYNA PROP> 21.56674 -3760.37946 2090.91100 20.03063 1504.71251 DYNA INTERN> 678.44363 959.87162 0.00000 352.19067 286.88808 DYNA EXTERN> -1829.19634 -3699.26862 0.00000 -2561.16940 0.00000 DYNA PRESS> 0.00000 -1003.14167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1095800 2191.60000 -3780.41009 2031.83027 -5812.24036 297.79045 DYNA PROP> 21.56674 -3761.27964 2090.91100 19.13045 1504.71251 DYNA INTERN> 678.44363 959.87162 0.00000 352.19067 286.88808 DYNA EXTERN> -1829.19634 -3699.26862 0.00000 -2561.16940 0.00000 DYNA PRESS> 0.00000 -1003.14167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095800 UPDECI: Nonbond update at step 1095820 UPDECI: Nonbond update at step 1095840 UPDECI: Nonbond update at step 1095860 UPDECI: Nonbond update at step 1095880 DYNA> 1095900 2191.80000 -3779.78971 2067.68945 -5847.47917 303.04607 DYNA PROP> 21.65024 -3760.71227 2127.13550 19.07745 1504.04740 DYNA INTERN> 685.59049 896.13271 0.00000 379.94810 289.59620 DYNA EXTERN> -1837.24995 -3681.66627 0.00000 -2579.83046 0.00000 DYNA PRESS> 0.00000 -1002.69827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1095900 UPDECI: Nonbond update at step 1095920 UPDECI: Nonbond update at step 1095940 UPDECI: Nonbond update at step 1095960 UPDECI: Nonbond update at step 1095980 DYNA> 1096000 2192.00000 -3780.81712 2019.52833 -5800.34545 295.98744 DYNA PROP> 21.23146 -3760.99637 2077.74275 19.82075 1918.55460 DYNA INTERN> 668.08719 921.89150 0.00000 399.01468 305.52777 DYNA EXTERN> -1790.77128 -3726.05702 0.00000 -2578.03829 0.00000 DYNA PRESS> 0.00000 -1279.03640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2192.00000 -3780.79155 2035.80020 -5816.59175 298.37229 AVER PROP> 21.42380 -3761.14189 2094.75386 19.64966 2107.06846 AVER INTERN> 676.92313 937.68097 0.00000 366.64493 295.41045 AVER EXTERN> -1808.54857 -3709.92952 0.00000 -2574.77314 0.00000 AVER PRESS> 0.00000 -1404.71231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2192.00000 1.09787 22.77973 23.38113 3.33866 FLUC PROP> 0.20409 0.55569 22.22331 1.05732 735.04705 FLUC INTERN> 16.46362 19.84753 0.00000 13.40501 10.87403 FLUC EXTERN> 20.58020 18.88663 0.00000 6.73458 0.00000 FLUC PRESS> 0.00000 490.03137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.33272309E-03 1.33272309E-03 E AT STEP 0 : -3761.8089 -3761.8089 CORR. COEFFICIENT : 0.69233698 0.69233698 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1096000 2192.00000 -3780.81712 2019.52833 -5800.34545 295.98744 DYNA PROP> 21.23146 -3759.66820 2077.74275 21.14891 1918.55460 DYNA INTERN> 668.08719 921.89150 0.00000 399.01468 305.52777 DYNA EXTERN> -1790.77128 -3726.05702 0.00000 -2578.03829 0.00000 DYNA PRESS> 0.00000 -1279.03640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096000 UPDECI: Nonbond update at step 1096020 UPDECI: Nonbond update at step 1096040 UPDECI: Nonbond update at step 1096060 UPDECI: Nonbond update at step 1096080 DYNA> 1096100 2192.20000 -3783.46928 2061.20750 -5844.67678 302.09605 DYNA PROP> 20.93866 -3761.62124 2118.24043 21.84803 981.81392 DYNA INTERN> 636.04120 950.66174 0.00000 368.37643 307.00926 DYNA EXTERN> -1812.20290 -3710.60845 0.00000 -2583.95406 0.00000 DYNA PRESS> 0.00000 -654.54262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096100 UPDECI: Nonbond update at step 1096120 UPDECI: Nonbond update at step 1096140 UPDECI: Nonbond update at step 1096160 UPDECI: Nonbond update at step 1096180 DYNA> 1096200 2192.40000 -3779.81453 2022.49024 -5802.30477 296.42155 DYNA PROP> 21.69837 -3761.60129 2082.65452 18.21324 2138.47396 DYNA INTERN> 707.48338 905.44559 0.00000 372.58266 293.16486 DYNA EXTERN> -1778.24534 -3735.06872 0.00000 -2567.66720 0.00000 DYNA PRESS> 0.00000 -1425.64931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1096200 2192.40000 -3779.81453 2022.49024 -5802.30477 296.42155 DYNA PROP> 21.69837 -3760.19159 2082.65452 19.62294 2138.47396 DYNA INTERN> 707.48338 905.44559 0.00000 372.58266 293.16486 DYNA EXTERN> -1778.24534 -3735.06872 0.00000 -2567.66720 0.00000 DYNA PRESS> 0.00000 -1425.64931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096200 UPDECI: Nonbond update at step 1096220 UPDECI: Nonbond update at step 1096240 UPDECI: Nonbond update at step 1096260 UPDECI: Nonbond update at step 1096280 DYNA> 1096300 2192.60000 -3780.05601 2040.95348 -5821.00950 299.12757 DYNA PROP> 21.54690 -3761.67743 2100.34272 18.37858 957.35562 DYNA INTERN> 670.07739 923.95188 0.00000 368.07404 303.35583 DYNA EXTERN> -1800.73250 -3713.81420 0.00000 -2571.92194 0.00000 DYNA PRESS> 0.00000 -638.23708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096300 UPDECI: Nonbond update at step 1096320 UPDECI: Nonbond update at step 1096340 UPDECI: Nonbond update at step 1096360 UPDECI: Nonbond update at step 1096380 DYNA> 1096400 2192.80000 -3781.21438 2040.27968 -5821.49406 299.02882 DYNA PROP> 21.32729 -3760.92649 2098.23168 20.28789 1663.91671 DYNA INTERN> 656.32273 888.84695 0.00000 390.38822 311.11724 DYNA EXTERN> -1792.80316 -3703.44221 0.00000 -2571.92384 0.00000 DYNA PRESS> 0.00000 -1109.27780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1096400 2192.80000 -3781.21438 2040.27968 -5821.49406 299.02882 DYNA PROP> 21.32729 -3757.09551 2098.23168 24.11887 1663.91671 DYNA INTERN> 656.32273 888.84695 0.00000 390.38822 311.11724 DYNA EXTERN> -1792.80316 -3703.44221 0.00000 -2571.92384 0.00000 DYNA PRESS> 0.00000 -1109.27780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096400 UPDECI: Nonbond update at step 1096420 UPDECI: Nonbond update at step 1096440 UPDECI: Nonbond update at step 1096460 UPDECI: Nonbond update at step 1096480 DYNA> 1096500 2193.00000 -3779.87564 2007.36083 -5787.23647 294.20414 DYNA PROP> 21.49714 -3760.69186 2066.46803 19.18378 3927.23373 DYNA INTERN> 707.39844 948.95714 0.00000 378.63616 293.57248 DYNA EXTERN> -1840.72527 -3689.45607 0.00000 -2585.61935 0.00000 DYNA PRESS> 0.00000 -2618.15582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096500 UPDECI: Nonbond update at step 1096520 UPDECI: Nonbond update at step 1096540 UPDECI: Nonbond update at step 1096560 UPDECI: Nonbond update at step 1096580 DYNA> 1096600 2193.20000 -3780.89319 2040.83112 -5821.72431 299.10964 DYNA PROP> 20.96303 -3760.38495 2098.55716 20.50823 2227.57842 DYNA INTERN> 657.33362 969.38712 0.00000 363.41856 306.38424 DYNA EXTERN> -1812.93740 -3722.92896 0.00000 -2582.38149 0.00000 DYNA PRESS> 0.00000 -1485.05228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1096600 2193.20000 -3780.89319 2040.83112 -5821.72431 299.10964 DYNA PROP> 20.96303 -3762.85898 2098.55716 18.03421 2227.57842 DYNA INTERN> 657.33362 969.38712 0.00000 363.41856 306.38424 DYNA EXTERN> -1812.93740 -3722.92896 0.00000 -2582.38149 0.00000 DYNA PRESS> 0.00000 -1485.05228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096600 UPDECI: Nonbond update at step 1096620 UPDECI: Nonbond update at step 1096640 UPDECI: Nonbond update at step 1096660 UPDECI: Nonbond update at step 1096680 DYNA> 1096700 2193.40000 -3783.00931 2081.95207 -5864.96138 305.13643 DYNA PROP> 21.01909 -3761.40228 2138.62917 21.60703 2756.05995 DYNA INTERN> 664.19334 916.56947 0.00000 360.55289 289.06480 DYNA EXTERN> -1800.37950 -3703.64900 0.00000 -2591.31338 0.00000 DYNA PRESS> 0.00000 -1837.37330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096700 UPDECI: Nonbond update at step 1096720 UPDECI: Nonbond update at step 1096740 UPDECI: Nonbond update at step 1096760 UPDECI: Nonbond update at step 1096780 DYNA> 1096800 2193.60000 -3780.47032 2018.84581 -5799.31613 295.88741 DYNA PROP> 21.55714 -3761.55539 2077.96361 18.91494 2774.20627 DYNA INTERN> 703.09590 923.86610 0.00000 373.81705 288.83569 DYNA EXTERN> -1811.30023 -3700.36541 0.00000 -2577.26522 0.00000 DYNA PRESS> 0.00000 -1849.47085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1096800 2193.60000 -3780.47032 2018.84581 -5799.31613 295.88741 DYNA PROP> 21.55714 -3765.54287 2077.96361 14.92746 2774.20627 DYNA INTERN> 703.09590 923.86610 0.00000 373.81705 288.83569 DYNA EXTERN> -1811.30023 -3700.36541 0.00000 -2577.26522 0.00000 DYNA PRESS> 0.00000 -1849.47085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096800 UPDECI: Nonbond update at step 1096820 UPDECI: Nonbond update at step 1096840 UPDECI: Nonbond update at step 1096860 UPDECI: Nonbond update at step 1096880 DYNA> 1096900 2193.80000 -3782.26438 2061.19864 -5843.46302 302.09475 DYNA PROP> 21.36192 -3761.44625 2119.15465 20.81813 2212.77913 DYNA INTERN> 682.55561 903.11920 0.00000 384.90255 286.27451 DYNA EXTERN> -1815.32322 -3710.73810 0.00000 -2574.25358 0.00000 DYNA PRESS> 0.00000 -1475.18609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1096900 UPDECI: Nonbond update at step 1096920 UPDECI: Nonbond update at step 1096940 UPDECI: Nonbond update at step 1096960 UPDECI: Nonbond update at step 1096980 DYNA> 1097000 2194.00000 -3782.42001 2059.04853 -5841.46854 301.77963 DYNA PROP> 21.33781 -3761.82843 2117.38185 20.59158 1477.82292 DYNA INTERN> 671.62209 928.19974 0.00000 365.83901 276.74650 DYNA EXTERN> -1812.14701 -3697.60532 0.00000 -2574.12356 0.00000 DYNA PRESS> 0.00000 -985.21528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2194.00000 -3780.84376 2032.59150 -5813.43526 297.90202 AVER PROP> 21.37180 -3761.28267 2091.27856 19.56109 2117.57425 AVER INTERN> 677.44010 929.95080 0.00000 374.55516 299.41942 AVER EXTERN> -1807.77895 -3707.95920 0.00000 -2579.06259 0.00000 AVER PRESS> 0.00000 -1411.71617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2194.00000 1.12423 24.76122 25.44846 3.62907 FLUC PROP> 0.21807 0.42121 24.18244 1.13454 800.98014 FLUC INTERN> 18.09740 21.87762 0.00000 10.90702 11.95753 FLUC EXTERN> 18.73293 17.08091 0.00000 6.36857 0.00000 FLUC PRESS> 0.00000 533.98676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.54465856E-05 4.54465856E-05 E AT STEP 0 : -3761.3054 -3761.3054 CORR. COEFFICIENT : 3.11467162E-02 3.11467162E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1097000 2194.00000 -3782.42001 2059.04853 -5841.46854 301.77963 DYNA PROP> 21.33781 -3766.50537 2117.38185 15.91464 1477.82292 DYNA INTERN> 671.62209 928.19974 0.00000 365.83901 276.74650 DYNA EXTERN> -1812.14701 -3697.60532 0.00000 -2574.12356 0.00000 DYNA PRESS> 0.00000 -985.21528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097000 UPDECI: Nonbond update at step 1097020 UPDECI: Nonbond update at step 1097040 UPDECI: Nonbond update at step 1097060 UPDECI: Nonbond update at step 1097080 DYNA> 1097100 2194.20000 -3781.40499 2052.12333 -5833.52832 300.76465 DYNA PROP> 21.50673 -3762.06447 2111.02598 19.34052 1697.66836 DYNA INTERN> 670.46742 922.01552 0.00000 359.29666 299.94919 DYNA EXTERN> -1830.79482 -3675.01759 0.00000 -2579.44471 0.00000 DYNA PRESS> 0.00000 -1131.77890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097100 UPDECI: Nonbond update at step 1097120 UPDECI: Nonbond update at step 1097140 UPDECI: Nonbond update at step 1097160 UPDECI: Nonbond update at step 1097180 DYNA> 1097200 2194.40000 -3783.52833 2085.89099 -5869.41931 305.71373 DYNA PROP> 21.05390 -3761.72266 2143.00328 21.80566 2067.12272 DYNA INTERN> 628.13267 949.55729 0.00000 378.82373 304.91734 DYNA EXTERN> -1858.62684 -3680.59531 0.00000 -2591.62819 0.00000 DYNA PRESS> 0.00000 -1378.08181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1097200 2194.40000 -3783.52833 2085.89099 -5869.41931 305.71373 DYNA PROP> 21.05390 -3763.22482 2143.00328 20.30351 2067.12272 DYNA INTERN> 628.13267 949.55729 0.00000 378.82373 304.91734 DYNA EXTERN> -1858.62684 -3680.59531 0.00000 -2591.62819 0.00000 DYNA PRESS> 0.00000 -1378.08181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097200 UPDECI: Nonbond update at step 1097220 UPDECI: Nonbond update at step 1097240 UPDECI: Nonbond update at step 1097260 UPDECI: Nonbond update at step 1097280 DYNA> 1097300 2194.60000 -3780.82842 2034.61063 -5815.43905 298.19794 DYNA PROP> 21.55583 -3762.32928 2093.99501 18.49914 1475.34576 DYNA INTERN> 678.35490 917.83837 0.00000 370.05558 291.81444 DYNA EXTERN> -1841.08814 -3636.86327 0.00000 -2595.55093 0.00000 DYNA PRESS> 0.00000 -983.56384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097300 UPDECI: Nonbond update at step 1097320 UPDECI: Nonbond update at step 1097340 UPDECI: Nonbond update at step 1097360 UPDECI: Nonbond update at step 1097380 DYNA> 1097400 2194.80000 -3779.36122 2009.22194 -5788.58317 294.47691 DYNA PROP> 21.78544 -3761.56213 2069.87103 17.79909 1991.43762 DYNA INTERN> 702.64730 913.48997 0.00000 367.50117 306.06155 DYNA EXTERN> -1769.93749 -3719.63594 0.00000 -2588.70973 0.00000 DYNA PRESS> 0.00000 -1327.62508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1097400 2194.80000 -3779.36122 2009.22194 -5788.58317 294.47691 DYNA PROP> 21.78544 -3760.45720 2069.87103 18.90402 1991.43762 DYNA INTERN> 702.64730 913.48997 0.00000 367.50117 306.06155 DYNA EXTERN> -1769.93749 -3719.63594 0.00000 -2588.70973 0.00000 DYNA PRESS> 0.00000 -1327.62508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097400 UPDECI: Nonbond update at step 1097420 UPDECI: Nonbond update at step 1097440 UPDECI: Nonbond update at step 1097460 UPDECI: Nonbond update at step 1097480 DYNA> 1097500 2195.00000 -3780.10374 2051.51326 -5831.61700 300.67524 DYNA PROP> 21.18353 -3760.10844 2109.98098 19.99530 1650.64433 DYNA INTERN> 649.56639 944.17826 0.00000 383.81504 302.78748 DYNA EXTERN> -1818.44764 -3714.66072 0.00000 -2578.85581 0.00000 DYNA PRESS> 0.00000 -1100.42955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097500 UPDECI: Nonbond update at step 1097520 UPDECI: Nonbond update at step 1097540 UPDECI: Nonbond update at step 1097560 UPDECI: Nonbond update at step 1097580 DYNA> 1097600 2195.20000 -3778.77327 2025.68349 -5804.45676 296.88956 DYNA PROP> 21.44845 -3759.56346 2084.74877 19.20980 2698.43192 DYNA INTERN> 665.22467 969.01468 0.00000 354.20672 301.99812 DYNA EXTERN> -1823.42649 -3707.56607 0.00000 -2563.90839 0.00000 DYNA PRESS> 0.00000 -1798.95461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1097600 2195.20000 -3778.77327 2025.68349 -5804.45676 296.88956 DYNA PROP> 21.44845 -3757.45278 2084.74877 21.32048 2698.43192 DYNA INTERN> 665.22467 969.01468 0.00000 354.20672 301.99812 DYNA EXTERN> -1823.42649 -3707.56607 0.00000 -2563.90839 0.00000 DYNA PRESS> 0.00000 -1798.95461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097600 UPDECI: Nonbond update at step 1097620 UPDECI: Nonbond update at step 1097640 UPDECI: Nonbond update at step 1097660 UPDECI: Nonbond update at step 1097680 DYNA> 1097700 2195.40000 -3779.63999 2029.27291 -5808.91290 297.41563 DYNA PROP> 21.23496 -3759.89774 2087.57403 19.74224 2325.31615 DYNA INTERN> 665.84165 951.62617 0.00000 357.40250 302.78723 DYNA EXTERN> -1805.87889 -3717.46693 0.00000 -2563.22461 0.00000 DYNA PRESS> 0.00000 -1550.21076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097700 UPDECI: Nonbond update at step 1097720 UPDECI: Nonbond update at step 1097740 UPDECI: Nonbond update at step 1097760 UPDECI: Nonbond update at step 1097780 DYNA> 1097800 2195.60000 -3779.51572 2062.09625 -5841.61197 302.22631 DYNA PROP> 21.01343 -3758.61016 2118.43672 20.90556 1717.01912 DYNA INTERN> 680.73201 887.34840 0.00000 390.39545 293.15055 DYNA EXTERN> -1802.81869 -3736.64863 0.00000 -2553.77106 0.00000 DYNA PRESS> 0.00000 -1144.67941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1097800 2195.60000 -3779.51572 2062.09625 -5841.61197 302.22631 DYNA PROP> 21.01343 -3757.54378 2118.43672 21.97194 1717.01912 DYNA INTERN> 680.73201 887.34840 0.00000 390.39545 293.15055 DYNA EXTERN> -1802.81869 -3736.64863 0.00000 -2553.77106 0.00000 DYNA PRESS> 0.00000 -1144.67941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097800 UPDECI: Nonbond update at step 1097820 UPDECI: Nonbond update at step 1097840 UPDECI: Nonbond update at step 1097860 UPDECI: Nonbond update at step 1097880 DYNA> 1097900 2195.80000 -3778.81270 2008.41949 -5787.23219 294.35930 DYNA PROP> 20.98817 -3759.59218 2065.84616 19.22052 2902.64840 DYNA INTERN> 645.38970 989.60135 0.00000 350.03002 319.08724 DYNA EXTERN> -1823.36134 -3681.34834 0.00000 -2586.63081 0.00000 DYNA PRESS> 0.00000 -1935.09893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1097900 UPDECI: Nonbond update at step 1097920 UPDECI: Nonbond update at step 1097940 UPDECI: Nonbond update at step 1097960 UPDECI: Nonbond update at step 1097980 DYNA> 1098000 2196.00000 -3777.23784 2001.89914 -5779.13698 293.40366 DYNA PROP> 21.23492 -3759.06434 2059.60711 18.17350 2896.52166 DYNA INTERN> 662.52512 970.67803 0.00000 371.32613 299.38539 DYNA EXTERN> -1809.14873 -3694.95413 0.00000 -2578.94880 0.00000 DYNA PRESS> 0.00000 -1931.01444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2196.00000 -3780.13652 2034.89910 -5815.03562 298.24022 AVER PROP> 21.30646 -3760.64719 2093.36563 19.48933 2110.32002 AVER INTERN> 668.68777 934.02664 0.00000 369.79373 303.23132 AVER EXTERN> -1812.08347 -3701.16063 0.00000 -2577.53097 0.00000 AVER PRESS> 0.00000 -1406.88001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2196.00000 1.72818 23.77684 24.63115 3.48480 FLUC PROP> 0.24807 1.18167 23.06463 1.26520 776.30665 FLUC INTERN> 18.54347 22.10697 0.00000 13.33532 11.08401 FLUC EXTERN> 20.93669 23.98477 0.00000 12.14059 0.00000 FLUC PRESS> 0.00000 517.53776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.68658183E-03 3.68658183E-03 E AT STEP 0 : -3762.4923 -3762.4923 CORR. COEFFICIENT : 0.90060990 0.90060990 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1098000 2196.00000 -3777.23784 2001.89914 -5779.13698 293.40366 DYNA PROP> 21.23492 -3755.51481 2059.60711 21.72303 2896.52166 DYNA INTERN> 662.52512 970.67803 0.00000 371.32613 299.38539 DYNA EXTERN> -1809.14873 -3694.95413 0.00000 -2578.94880 0.00000 DYNA PRESS> 0.00000 -1931.01444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098000 UPDECI: Nonbond update at step 1098020 UPDECI: Nonbond update at step 1098040 UPDECI: Nonbond update at step 1098060 UPDECI: Nonbond update at step 1098080 DYNA> 1098100 2196.20000 -3777.73512 2041.66349 -5819.39860 299.23163 DYNA PROP> 21.11666 -3758.42556 2098.46337 19.30955 998.88221 DYNA INTERN> 663.77281 961.31184 0.00000 349.01853 276.49323 DYNA EXTERN> -1786.71485 -3716.11519 0.00000 -2567.16497 0.00000 DYNA PRESS> 0.00000 -665.92148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098100 UPDECI: Nonbond update at step 1098120 UPDECI: Nonbond update at step 1098140 UPDECI: Nonbond update at step 1098160 UPDECI: Nonbond update at step 1098180 DYNA> 1098200 2196.40000 -3778.69803 2037.25136 -5815.94940 298.58498 DYNA PROP> 21.08035 -3759.12890 2094.37922 19.56913 1672.15806 DYNA INTERN> 664.75590 944.32711 0.00000 370.84214 296.12285 DYNA EXTERN> -1797.25812 -3712.97001 0.00000 -2581.76927 0.00000 DYNA PRESS> 0.00000 -1114.77204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1098200 2196.40000 -3778.69803 2037.25136 -5815.94940 298.58498 DYNA PROP> 21.08035 -3761.45084 2094.37922 17.24719 1672.15806 DYNA INTERN> 664.75590 944.32711 0.00000 370.84214 296.12285 DYNA EXTERN> -1797.25812 -3712.97001 0.00000 -2581.76927 0.00000 DYNA PRESS> 0.00000 -1114.77204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098200 UPDECI: Nonbond update at step 1098220 UPDECI: Nonbond update at step 1098240 UPDECI: Nonbond update at step 1098260 UPDECI: Nonbond update at step 1098280 DYNA> 1098300 2196.60000 -3777.20881 2024.84986 -5802.05867 296.76738 DYNA PROP> 21.27962 -3758.82441 2083.15713 18.38440 1650.20796 DYNA INTERN> 679.63776 954.23858 0.00000 366.62568 291.63740 DYNA EXTERN> -1826.52386 -3684.40044 0.00000 -2583.27378 0.00000 DYNA PRESS> 0.00000 -1100.13864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098300 UPDECI: Nonbond update at step 1098320 UPDECI: Nonbond update at step 1098340 UPDECI: Nonbond update at step 1098360 UPDECI: Nonbond update at step 1098380 DYNA> 1098400 2196.80000 -3777.22524 2028.85312 -5806.07836 297.35411 DYNA PROP> 21.20608 -3758.23432 2086.51041 18.99092 1137.18436 DYNA INTERN> 677.96282 940.95051 0.00000 359.86394 288.63767 DYNA EXTERN> -1837.38790 -3663.44286 0.00000 -2572.66254 0.00000 DYNA PRESS> 0.00000 -758.12291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1098400 2196.80000 -3777.22524 2028.85312 -5806.07836 297.35411 DYNA PROP> 21.20608 -3754.31010 2086.51041 22.91514 1137.18436 DYNA INTERN> 677.96282 940.95051 0.00000 359.86394 288.63767 DYNA EXTERN> -1837.38790 -3663.44286 0.00000 -2572.66254 0.00000 DYNA PRESS> 0.00000 -758.12291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098400 UPDECI: Nonbond update at step 1098420 UPDECI: Nonbond update at step 1098440 UPDECI: Nonbond update at step 1098460 UPDECI: Nonbond update at step 1098480 DYNA> 1098500 2197.00000 -3776.52461 2026.87151 -5803.39612 297.06368 DYNA PROP> 21.31363 -3757.41452 2085.37077 19.11009 2775.41321 DYNA INTERN> 685.45409 924.42498 0.00000 364.18865 307.80113 DYNA EXTERN> -1843.37953 -3675.53675 0.00000 -2566.34869 0.00000 DYNA PRESS> 0.00000 -1850.27547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098500 UPDECI: Nonbond update at step 1098520 UPDECI: Nonbond update at step 1098540 UPDECI: Nonbond update at step 1098560 UPDECI: Nonbond update at step 1098580 DYNA> 1098600 2197.20000 -3774.16466 1976.68433 -5750.84899 289.70811 DYNA PROP> 21.56976 -3757.36974 2036.66207 16.79492 1678.15814 DYNA INTERN> 676.65298 925.87241 0.00000 387.83696 342.38293 DYNA EXTERN> -1817.09825 -3703.95392 0.00000 -2562.54209 0.00000 DYNA PRESS> 0.00000 -1118.77209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1098600 2197.20000 -3774.16466 1976.68433 -5750.84899 289.70811 DYNA PROP> 21.56976 -3756.47405 2036.66207 17.69061 1678.15814 DYNA INTERN> 676.65298 925.87241 0.00000 387.83696 342.38293 DYNA EXTERN> -1817.09825 -3703.95392 0.00000 -2562.54209 0.00000 DYNA PRESS> 0.00000 -1118.77209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098600 UPDECI: Nonbond update at step 1098620 UPDECI: Nonbond update at step 1098640 UPDECI: Nonbond update at step 1098660 UPDECI: Nonbond update at step 1098680 DYNA> 1098700 2197.40000 -3778.13698 2027.78554 -5805.92252 297.19764 DYNA PROP> 21.01460 -3757.64522 2084.74167 20.49176 1318.16336 DYNA INTERN> 651.80780 947.38776 0.00000 377.18945 323.45659 DYNA EXTERN> -1832.16114 -3710.17813 0.00000 -2563.42486 0.00000 DYNA PRESS> 0.00000 -878.77557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098700 UPDECI: Nonbond update at step 1098720 UPDECI: Nonbond update at step 1098740 UPDECI: Nonbond update at step 1098760 UPDECI: Nonbond update at step 1098780 DYNA> 1098800 2197.60000 -3778.97032 1985.31490 -5764.28522 290.97303 DYNA PROP> 21.15453 -3758.63870 2042.45849 20.33162 763.72607 DYNA INTERN> 671.00852 943.73378 0.00000 374.21632 281.40177 DYNA EXTERN> -1779.24936 -3659.48363 0.00000 -2595.91263 0.00000 DYNA PRESS> 0.00000 -509.15072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1098800 2197.60000 -3778.97032 1985.31490 -5764.28522 290.97303 DYNA PROP> 21.15453 -3762.37283 2042.45849 16.59749 763.72607 DYNA INTERN> 671.00852 943.73378 0.00000 374.21632 281.40177 DYNA EXTERN> -1779.24936 -3659.48363 0.00000 -2595.91263 0.00000 DYNA PRESS> 0.00000 -509.15072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098800 UPDECI: Nonbond update at step 1098820 UPDECI: Nonbond update at step 1098840 UPDECI: Nonbond update at step 1098860 UPDECI: Nonbond update at step 1098880 DYNA> 1098900 2197.80000 -3777.92269 1997.73526 -5775.65795 292.79339 DYNA PROP> 21.39908 -3759.26921 2055.82463 18.65348 1750.59095 DYNA INTERN> 663.82299 928.02042 0.00000 408.64218 302.47384 DYNA EXTERN> -1829.55174 -3639.35370 0.00000 -2609.71195 0.00000 DYNA PRESS> 0.00000 -1167.06063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1098900 UPDECI: Nonbond update at step 1098920 UPDECI: Nonbond update at step 1098940 UPDECI: Nonbond update at step 1098960 UPDECI: Nonbond update at step 1098980 DYNA> 1099000 2198.00000 -3775.97541 1954.93801 -5730.91341 286.52091 DYNA PROP> 21.39866 -3759.46814 2014.69630 16.50727 1538.80838 DYNA INTERN> 681.46827 932.17180 0.00000 382.06862 304.01417 DYNA EXTERN> -1733.26966 -3707.94062 0.00000 -2589.42599 0.00000 DYNA PRESS> 0.00000 -1025.87225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2198.00000 -3777.67170 2030.04457 -5807.71627 297.52873 AVER PROP> 21.15710 -3758.44880 2087.72097 19.22290 2079.04803 AVER INTERN> 666.27759 936.27320 0.00000 373.98391 300.31567 AVER EXTERN> -1815.81983 -3689.22359 0.00000 -2579.52322 0.00000 AVER PRESS> 0.00000 -1386.03202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2198.00000 1.19412 27.75955 28.25533 4.06851 FLUC PROP> 0.20751 0.72786 27.16743 1.09135 710.22071 FLUC INTERN> 16.73095 21.43251 0.00000 12.82465 12.28447 FLUC EXTERN> 20.88288 27.50323 0.00000 16.69040 0.00000 FLUC PRESS> 0.00000 473.48047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.49913183E-04 -1.49913183E-04 E AT STEP 0 : -3758.3738 -3758.3738 CORR. COEFFICIENT : -5.94564758E-02 -5.94564758E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1099000 2198.00000 -3775.97541 1954.93801 -5730.91341 286.52091 DYNA PROP> 21.39866 -3757.96439 2014.69630 18.01102 1538.80838 DYNA INTERN> 681.46827 932.17180 0.00000 382.06862 304.01417 DYNA EXTERN> -1733.26966 -3707.94062 0.00000 -2589.42599 0.00000 DYNA PRESS> 0.00000 -1025.87225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099000 UPDECI: Nonbond update at step 1099020 UPDECI: Nonbond update at step 1099040 UPDECI: Nonbond update at step 1099060 UPDECI: Nonbond update at step 1099080 DYNA> 1099100 2198.20000 -3777.91827 2001.78117 -5779.69944 293.38637 DYNA PROP> 20.91775 -3759.22288 2059.16813 18.69539 1159.52381 DYNA INTERN> 646.36136 962.60811 0.00000 366.48178 331.53431 DYNA EXTERN> -1766.78577 -3725.12889 0.00000 -2594.77034 0.00000 DYNA PRESS> 0.00000 -773.01587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099100 UPDECI: Nonbond update at step 1099120 UPDECI: Nonbond update at step 1099140 UPDECI: Nonbond update at step 1099160 UPDECI: Nonbond update at step 1099180 DYNA> 1099200 2198.40000 -3777.53842 2028.30494 -5805.84336 297.27377 DYNA PROP> 21.39680 -3759.65006 2086.22032 17.88836 2782.89988 DYNA INTERN> 687.58869 940.23032 0.00000 353.30252 294.85816 DYNA EXTERN> -1815.42437 -3665.10054 0.00000 -2601.29814 0.00000 DYNA PRESS> 0.00000 -1855.26659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1099200 2198.40000 -3777.53842 2028.30494 -5805.84336 297.27377 DYNA PROP> 21.39680 -3754.65905 2086.22032 22.87937 2782.89988 DYNA INTERN> 687.58869 940.23032 0.00000 353.30252 294.85816 DYNA EXTERN> -1815.42437 -3665.10054 0.00000 -2601.29814 0.00000 DYNA PRESS> 0.00000 -1855.26659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099200 UPDECI: Nonbond update at step 1099220 UPDECI: Nonbond update at step 1099240 UPDECI: Nonbond update at step 1099260 UPDECI: Nonbond update at step 1099280 DYNA> 1099300 2198.60000 -3778.62896 2022.30162 -5800.93058 296.39390 DYNA PROP> 20.98216 -3758.26857 2078.13556 20.36039 2135.38569 DYNA INTERN> 669.60623 929.13728 0.00000 382.28217 309.37005 DYNA EXTERN> -1799.23166 -3704.54973 0.00000 -2587.54492 0.00000 DYNA PRESS> 0.00000 -1423.59046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099300 UPDECI: Nonbond update at step 1099320 UPDECI: Nonbond update at step 1099340 UPDECI: Nonbond update at step 1099360 UPDECI: Nonbond update at step 1099380 DYNA> 1099400 2198.80000 -3778.30083 2045.25008 -5823.55092 299.75729 DYNA PROP> 21.21201 -3758.61394 2101.87308 19.68689 1729.71170 DYNA INTERN> 677.00851 922.39321 0.00000 368.79390 303.38405 DYNA EXTERN> -1794.65401 -3714.37696 0.00000 -2586.09962 0.00000 DYNA PRESS> 0.00000 -1153.14114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1099400 2198.80000 -3778.30083 2045.25008 -5823.55092 299.75729 DYNA PROP> 21.21201 -3760.27188 2101.87308 18.02896 1729.71170 DYNA INTERN> 677.00851 922.39321 0.00000 368.79390 303.38405 DYNA EXTERN> -1794.65401 -3714.37696 0.00000 -2586.09962 0.00000 DYNA PRESS> 0.00000 -1153.14114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099400 UPDECI: Nonbond update at step 1099420 UPDECI: Nonbond update at step 1099440 UPDECI: Nonbond update at step 1099460 UPDECI: Nonbond update at step 1099480 DYNA> 1099500 2199.00000 -3776.30211 1996.14380 -5772.44590 292.56014 DYNA PROP> 21.31460 -3758.18992 2053.84815 18.11219 1220.37958 DYNA INTERN> 681.15259 937.65153 0.00000 356.34442 308.52171 DYNA EXTERN> -1784.66276 -3699.74300 0.00000 -2571.71039 0.00000 DYNA PRESS> 0.00000 -813.58639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099500 UPDECI: Nonbond update at step 1099520 UPDECI: Nonbond update at step 1099540 UPDECI: Nonbond update at step 1099560 UPDECI: Nonbond update at step 1099580 DYNA> 1099600 2199.20000 -3776.69610 2005.13032 -5781.82642 293.87723 DYNA PROP> 21.30036 -3759.03820 2063.46303 17.65790 730.61616 DYNA INTERN> 639.96653 959.76773 0.00000 381.12000 301.52783 DYNA EXTERN> -1767.28621 -3723.02344 0.00000 -2573.89886 0.00000 DYNA PRESS> 0.00000 -487.07744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1099600 2199.20000 -3776.69610 2005.13032 -5781.82642 293.87723 DYNA PROP> 21.30036 -3756.82088 2063.46303 19.87522 730.61616 DYNA INTERN> 639.96653 959.76773 0.00000 381.12000 301.52783 DYNA EXTERN> -1767.28621 -3723.02344 0.00000 -2573.89886 0.00000 DYNA PRESS> 0.00000 -487.07744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099600 UPDECI: Nonbond update at step 1099620 UPDECI: Nonbond update at step 1099640 UPDECI: Nonbond update at step 1099660 UPDECI: Nonbond update at step 1099680 DYNA> 1099700 2199.40000 -3776.14522 2019.79921 -5795.94443 296.02714 DYNA PROP> 21.23503 -3758.00331 2077.71335 18.14191 2572.60480 DYNA INTERN> 665.76705 910.80011 0.00000 382.22698 317.69265 DYNA EXTERN> -1809.30316 -3682.66566 0.00000 -2580.46239 0.00000 DYNA PRESS> 0.00000 -1715.06987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099700 UPDECI: Nonbond update at step 1099720 UPDECI: Nonbond update at step 1099740 UPDECI: Nonbond update at step 1099760 UPDECI: Nonbond update at step 1099780 DYNA> 1099800 2199.60000 -3776.63228 2049.20373 -5825.83600 300.33675 DYNA PROP> 21.16583 -3757.88272 2106.37095 18.74956 2129.32024 DYNA INTERN> 664.40952 932.24011 0.00000 376.19790 308.18197 DYNA EXTERN> -1835.66547 -3685.40806 0.00000 -2585.79197 0.00000 DYNA PRESS> 0.00000 -1419.54683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1099800 2199.60000 -3776.63228 2049.20373 -5825.83600 300.33675 DYNA PROP> 21.16583 -3753.69211 2106.37095 22.94016 2129.32024 DYNA INTERN> 664.40952 932.24011 0.00000 376.19790 308.18197 DYNA EXTERN> -1835.66547 -3685.40806 0.00000 -2585.79197 0.00000 DYNA PRESS> 0.00000 -1419.54683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099800 UPDECI: Nonbond update at step 1099820 UPDECI: Nonbond update at step 1099840 UPDECI: Nonbond update at step 1099860 UPDECI: Nonbond update at step 1099880 DYNA> 1099900 2199.80000 -3775.89049 2005.67632 -5781.56681 293.95725 DYNA PROP> 21.21087 -3757.48403 2063.60818 18.40646 2011.38081 DYNA INTERN> 663.43355 960.89365 0.00000 370.26298 308.94755 DYNA EXTERN> -1788.11795 -3716.24546 0.00000 -2580.74114 0.00000 DYNA PRESS> 0.00000 -1340.92054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1099900 UPDECI: Nonbond update at step 1099920 UPDECI: Nonbond update at step 1099940 UPDECI: Nonbond update at step 1099960 UPDECI: Nonbond update at step 1099980 DYNA> 1100000 2200.00000 -3775.65741 2037.94663 -5813.60404 298.68688 DYNA PROP> 21.23684 -3756.65403 2095.44769 19.00339 1992.35108 DYNA INTERN> 668.88580 949.67303 0.00000 355.25788 295.14579 DYNA EXTERN> -1851.38104 -3649.81898 0.00000 -2581.36653 0.00000 DYNA PRESS> 0.00000 -1328.23405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2200.00000 -3777.42207 2031.90017 -5809.32224 297.80069 AVER PROP> 21.12620 -3758.39906 2088.96497 19.02301 2074.41536 AVER INTERN> 666.22791 930.17817 0.00000 371.19585 303.59191 AVER EXTERN> -1794.71984 -3699.62029 0.00000 -2586.17596 0.00000 AVER PRESS> 0.00000 -1382.94357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2200.00000 1.25136 23.98694 24.57951 3.51559 FLUC PROP> 0.21509 0.78286 23.37402 1.09069 748.78953 FLUC INTERN> 17.62728 19.94788 0.00000 12.55726 12.57524 FLUC EXTERN> 22.42193 22.14035 0.00000 8.43988 0.00000 FLUC PRESS> 0.00000 499.19302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.44022845E-03 2.44022845E-03 E AT STEP 0 : -3759.6204 -3759.6204 CORR. COEFFICIENT : 0.89981759 0.89981759 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1100000 2200.00000 -3775.65741 2037.94663 -5813.60404 298.68688 DYNA PROP> 21.23684 -3756.10351 2095.44769 19.55391 1992.35108 DYNA INTERN> 668.88580 949.67303 0.00000 355.25788 295.14579 DYNA EXTERN> -1851.38104 -3649.81898 0.00000 -2581.36653 0.00000 DYNA PRESS> 0.00000 -1328.23405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100000 UPDECI: Nonbond update at step 1100020 UPDECI: Nonbond update at step 1100040 UPDECI: Nonbond update at step 1100060 UPDECI: Nonbond update at step 1100080 DYNA> 1100100 2200.20000 -3774.57023 2034.27966 -5808.84989 298.14944 DYNA PROP> 21.05393 -3755.80282 2091.61919 18.76741 3317.55171 DYNA INTERN> 674.47496 929.35232 0.00000 386.26729 294.39850 DYNA EXTERN> -1835.48741 -3690.32040 0.00000 -2567.53514 0.00000 DYNA PRESS> 0.00000 -2211.70114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100100 UPDECI: Nonbond update at step 1100120 UPDECI: Nonbond update at step 1100140 UPDECI: Nonbond update at step 1100160 UPDECI: Nonbond update at step 1100180 DYNA> 1100200 2200.40000 -3774.06213 2033.74089 -5807.80301 298.07047 DYNA PROP> 21.16491 -3755.56238 2091.37586 18.49975 1759.70408 DYNA INTERN> 666.19679 952.59976 0.00000 380.27065 293.55361 DYNA EXTERN> -1836.45307 -3698.30857 0.00000 -2565.66218 0.00000 DYNA PRESS> 0.00000 -1173.13605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1100200 2200.40000 -3774.06213 2033.74089 -5807.80301 298.07047 DYNA PROP> 21.16491 -3756.94650 2091.37586 17.11563 1759.70408 DYNA INTERN> 666.19679 952.59976 0.00000 380.27065 293.55361 DYNA EXTERN> -1836.45307 -3698.30857 0.00000 -2565.66218 0.00000 DYNA PRESS> 0.00000 -1173.13605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100200 UPDECI: Nonbond update at step 1100220 UPDECI: Nonbond update at step 1100240 UPDECI: Nonbond update at step 1100260 UPDECI: Nonbond update at step 1100280 DYNA> 1100300 2200.60000 -3774.01977 1997.61558 -5771.63536 292.77585 DYNA PROP> 21.26635 -3755.56289 2055.63039 18.45688 1933.60519 DYNA INTERN> 687.89353 952.54948 0.00000 379.16108 304.26784 DYNA EXTERN> -1823.52415 -3716.12862 0.00000 -2555.85452 0.00000 DYNA PRESS> 0.00000 -1289.07013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100300 UPDECI: Nonbond update at step 1100320 UPDECI: Nonbond update at step 1100340 UPDECI: Nonbond update at step 1100360 UPDECI: Nonbond update at step 1100380 DYNA> 1100400 2200.80000 -3774.26348 2009.79092 -5784.05439 294.56030 DYNA PROP> 21.17267 -3755.62151 2067.56496 18.64196 1166.58052 DYNA INTERN> 654.29475 959.02123 0.00000 384.06563 329.60411 DYNA EXTERN> -1851.94936 -3703.52850 0.00000 -2555.56225 0.00000 DYNA PRESS> 0.00000 -777.72035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1100400 2200.80000 -3774.26348 2009.79092 -5784.05439 294.56030 DYNA PROP> 21.17267 -3756.89969 2067.56496 17.36379 1166.58052 DYNA INTERN> 654.29475 959.02123 0.00000 384.06563 329.60411 DYNA EXTERN> -1851.94936 -3703.52850 0.00000 -2555.56225 0.00000 DYNA PRESS> 0.00000 -777.72035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100400 UPDECI: Nonbond update at step 1100420 UPDECI: Nonbond update at step 1100440 UPDECI: Nonbond update at step 1100460 UPDECI: Nonbond update at step 1100480 DYNA> 1100500 2201.00000 -3772.92854 2037.22056 -5810.14910 298.58046 DYNA PROP> 21.28685 -3755.17431 2095.77382 17.75423 1862.97344 DYNA INTERN> 677.75637 916.46219 0.00000 375.55972 299.92719 DYNA EXTERN> -1820.65814 -3712.95507 0.00000 -2546.24136 0.00000 DYNA PRESS> 0.00000 -1241.98229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100500 UPDECI: Nonbond update at step 1100520 UPDECI: Nonbond update at step 1100540 UPDECI: Nonbond update at step 1100560 UPDECI: Nonbond update at step 1100580 DYNA> 1100600 2201.20000 -3774.15389 2019.79977 -5793.95367 296.02723 DYNA PROP> 21.08898 -3755.76299 2078.07811 18.39090 1271.44472 DYNA INTERN> 639.15816 948.67816 0.00000 386.79356 306.74069 DYNA EXTERN> -1847.34145 -3675.05392 0.00000 -2552.92886 0.00000 DYNA PRESS> 0.00000 -847.62982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1100600 2201.20000 -3774.15389 2019.79977 -5793.95367 296.02723 DYNA PROP> 21.08898 -3751.12944 2078.07811 23.02445 1271.44472 DYNA INTERN> 639.15816 948.67816 0.00000 386.79356 306.74069 DYNA EXTERN> -1847.34145 -3675.05392 0.00000 -2552.92886 0.00000 DYNA PRESS> 0.00000 -847.62982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100600 UPDECI: Nonbond update at step 1100620 UPDECI: Nonbond update at step 1100640 UPDECI: Nonbond update at step 1100660 UPDECI: Nonbond update at step 1100680 DYNA> 1100700 2201.40000 -3774.26110 2043.55314 -5817.81424 299.50858 DYNA PROP> 21.38593 -3755.84510 2101.98524 18.41600 2937.78765 DYNA INTERN> 699.91102 909.74826 0.00000 381.93640 282.80214 DYNA EXTERN> -1800.73567 -3731.00630 0.00000 -2560.47009 0.00000 DYNA PRESS> 0.00000 -1958.52510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100700 UPDECI: Nonbond update at step 1100720 UPDECI: Nonbond update at step 1100740 UPDECI: Nonbond update at step 1100760 UPDECI: Nonbond update at step 1100780 DYNA> 1100800 2201.60000 -3774.35521 2052.79214 -5827.14735 300.86268 DYNA PROP> 21.33037 -3756.29645 2110.66680 18.05876 2445.08860 DYNA INTERN> 669.56459 913.61554 0.00000 388.00237 298.49581 DYNA EXTERN> -1833.29954 -3701.34699 0.00000 -2562.17913 0.00000 DYNA PRESS> 0.00000 -1630.05907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1100800 2201.60000 -3774.35521 2052.79214 -5827.14735 300.86268 DYNA PROP> 21.33037 -3760.57315 2110.66680 13.78206 2445.08860 DYNA INTERN> 669.56459 913.61554 0.00000 388.00237 298.49581 DYNA EXTERN> -1833.29954 -3701.34699 0.00000 -2562.17913 0.00000 DYNA PRESS> 0.00000 -1630.05907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100800 UPDECI: Nonbond update at step 1100820 UPDECI: Nonbond update at step 1100840 UPDECI: Nonbond update at step 1100860 UPDECI: Nonbond update at step 1100880 DYNA> 1100900 2201.80000 -3775.05052 2036.25271 -5811.30324 298.43861 DYNA PROP> 21.41435 -3756.39952 2093.85873 18.65100 2617.39982 DYNA INTERN> 673.29714 953.16843 0.00000 383.89325 298.18114 DYNA EXTERN> -1816.68676 -3732.27089 0.00000 -2570.88555 0.00000 DYNA PRESS> 0.00000 -1744.93321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100900 UPDECI: Nonbond update at step 1100920 UPDECI: Nonbond update at step 1100940 UPDECI: Nonbond update at step 1100960 UPDECI: Nonbond update at step 1100980 DYNA> 1101000 2202.00000 -3774.47995 2035.70206 -5810.18201 298.35791 DYNA PROP> 21.62522 -3757.34885 2095.00193 17.13110 2037.34191 DYNA INTERN> 705.57666 944.36565 0.00000 359.31780 282.52674 DYNA EXTERN> -1815.39928 -3709.35342 0.00000 -2577.21615 0.00000 DYNA PRESS> 0.00000 -1358.22794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2202.00000 -3774.88134 2037.91778 -5812.79912 298.68265 AVER PROP> 21.12689 -3755.78431 2095.21296 19.09703 2062.07634 AVER INTERN> 666.73775 934.28949 0.00000 375.40043 303.61963 AVER EXTERN> -1833.87834 -3697.19900 0.00000 -2561.76909 0.00000 AVER PRESS> 0.00000 -1374.71756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2202.00000 1.19488 25.11124 25.88830 3.68037 FLUC PROP> 0.22514 0.47331 24.36056 1.20639 723.39988 FLUC INTERN> 19.10008 20.59978 0.00000 12.31610 11.52878 FLUC EXTERN> 19.58195 18.25041 0.00000 8.28078 0.00000 FLUC PRESS> 0.00000 482.26658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.47272510E-04 -6.47272510E-04 E AT STEP 0 : -3755.4603 -3755.4603 CORR. COEFFICIENT : -0.39477241 -0.39477241 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1101000 2202.00000 -3774.47995 2035.70206 -5810.18201 298.35791 DYNA PROP> 21.62522 -3755.42253 2095.00193 19.05742 2037.34191 DYNA INTERN> 705.57666 944.36565 0.00000 359.31780 282.52674 DYNA EXTERN> -1815.39928 -3709.35342 0.00000 -2577.21615 0.00000 DYNA PRESS> 0.00000 -1358.22794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101000 UPDECI: Nonbond update at step 1101020 UPDECI: Nonbond update at step 1101040 UPDECI: Nonbond update at step 1101060 UPDECI: Nonbond update at step 1101080 DYNA> 1101100 2202.20000 -3775.85804 2038.34528 -5814.20333 298.74531 DYNA PROP> 21.27923 -3756.87609 2095.76876 18.98196 2224.50532 DYNA INTERN> 656.39080 960.05371 0.00000 354.64847 324.01594 DYNA EXTERN> -1822.57994 -3724.13191 0.00000 -2562.60040 0.00000 DYNA PRESS> 0.00000 -1483.00355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101100 UPDECI: Nonbond update at step 1101120 UPDECI: Nonbond update at step 1101140 UPDECI: Nonbond update at step 1101160 UPDECI: Nonbond update at step 1101180 DYNA> 1101200 2202.40000 -3776.64264 2037.38038 -5814.02302 298.60389 DYNA PROP> 20.95752 -3757.19041 2093.77672 19.45224 2264.85892 DYNA INTERN> 652.01199 941.79464 0.00000 354.68051 328.58368 DYNA EXTERN> -1872.19440 -3643.68408 0.00000 -2575.21536 0.00000 DYNA PRESS> 0.00000 -1509.90595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1101200 2202.40000 -3776.64264 2037.38038 -5814.02302 298.60389 DYNA PROP> 20.95752 -3756.65028 2093.77672 19.99236 2264.85892 DYNA INTERN> 652.01199 941.79464 0.00000 354.68051 328.58368 DYNA EXTERN> -1872.19440 -3643.68408 0.00000 -2575.21536 0.00000 DYNA PRESS> 0.00000 -1509.90595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101200 UPDECI: Nonbond update at step 1101220 UPDECI: Nonbond update at step 1101240 UPDECI: Nonbond update at step 1101260 UPDECI: Nonbond update at step 1101280 DYNA> 1101300 2202.60000 -3775.91533 2046.54027 -5822.45560 299.94638 DYNA PROP> 21.15681 -3756.89735 2104.15889 19.01798 2450.85723 DYNA INTERN> 669.39392 936.03716 0.00000 362.80194 323.38500 DYNA EXTERN> -1839.20948 -3695.18683 0.00000 -2579.67731 0.00000 DYNA PRESS> 0.00000 -1633.90482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101300 UPDECI: Nonbond update at step 1101320 UPDECI: Nonbond update at step 1101340 UPDECI: Nonbond update at step 1101360 UPDECI: Nonbond update at step 1101380 DYNA> 1101400 2202.80000 -3774.47461 2024.67709 -5799.15169 296.74206 DYNA PROP> 21.39578 -3755.84163 2082.85090 18.63298 2190.93567 DYNA INTERN> 673.31141 945.32577 0.00000 375.39815 303.73394 DYNA EXTERN> -1840.62446 -3686.31496 0.00000 -2569.98153 0.00000 DYNA PRESS> 0.00000 -1460.62378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1101400 2202.80000 -3774.47461 2024.67709 -5799.15169 296.74206 DYNA PROP> 21.39578 -3749.33985 2082.85090 25.13476 2190.93567 DYNA INTERN> 673.31141 945.32577 0.00000 375.39815 303.73394 DYNA EXTERN> -1840.62446 -3686.31496 0.00000 -2569.98153 0.00000 DYNA PRESS> 0.00000 -1460.62378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101400 UPDECI: Nonbond update at step 1101420 UPDECI: Nonbond update at step 1101440 UPDECI: Nonbond update at step 1101460 UPDECI: Nonbond update at step 1101480 DYNA> 1101500 2203.00000 -3774.65884 2056.89118 -5831.55002 301.46344 DYNA PROP> 21.07781 -3754.69896 2114.10735 19.95988 2325.97724 DYNA INTERN> 679.12787 926.06573 0.00000 361.36921 305.61515 DYNA EXTERN> -1842.89614 -3706.68027 0.00000 -2554.15157 0.00000 DYNA PRESS> 0.00000 -1550.65150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101500 UPDECI: Nonbond update at step 1101520 UPDECI: Nonbond update at step 1101540 UPDECI: Nonbond update at step 1101560 UPDECI: Nonbond update at step 1101580 DYNA> 1101600 2203.20000 -3773.46622 2008.25287 -5781.71909 294.33488 DYNA PROP> 21.07959 -3754.60704 2066.30442 18.85918 1932.37517 DYNA INTERN> 660.00809 982.35098 0.00000 366.18825 303.65567 DYNA EXTERN> -1815.28038 -3729.14923 0.00000 -2549.49247 0.00000 DYNA PRESS> 0.00000 -1288.25011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1101600 2203.20000 -3773.46622 2008.25287 -5781.71909 294.33488 DYNA PROP> 21.07959 -3751.25215 2066.30442 22.21407 1932.37517 DYNA INTERN> 660.00809 982.35098 0.00000 366.18825 303.65567 DYNA EXTERN> -1815.28038 -3729.14923 0.00000 -2549.49247 0.00000 DYNA PRESS> 0.00000 -1288.25011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101600 UPDECI: Nonbond update at step 1101620 UPDECI: Nonbond update at step 1101640 UPDECI: Nonbond update at step 1101660 UPDECI: Nonbond update at step 1101680 DYNA> 1101700 2203.40000 -3774.16528 2002.40263 -5776.56791 293.47745 DYNA PROP> 21.35578 -3755.24237 2060.56499 18.92291 2884.19847 DYNA INTERN> 654.59748 958.52242 0.00000 357.74508 312.37276 DYNA EXTERN> -1821.30020 -3676.87652 0.00000 -2561.62892 0.00000 DYNA PRESS> 0.00000 -1922.79898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101700 UPDECI: Nonbond update at step 1101720 UPDECI: Nonbond update at step 1101740 UPDECI: Nonbond update at step 1101760 UPDECI: Nonbond update at step 1101780 DYNA> 1101800 2203.60000 -3773.49364 2051.18113 -5824.67477 300.62656 DYNA PROP> 21.28736 -3754.82953 2109.25812 18.66411 1597.94490 DYNA INTERN> 668.05632 950.38313 0.00000 374.41833 331.12731 DYNA EXTERN> -1871.65019 -3709.27377 0.00000 -2567.73589 0.00000 DYNA PRESS> 0.00000 -1065.29660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1101800 2203.60000 -3773.49364 2051.18113 -5824.67477 300.62656 DYNA PROP> 21.28736 -3754.46042 2109.25812 19.03322 1597.94490 DYNA INTERN> 668.05632 950.38313 0.00000 374.41833 331.12731 DYNA EXTERN> -1871.65019 -3709.27377 0.00000 -2567.73589 0.00000 DYNA PRESS> 0.00000 -1065.29660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101800 UPDECI: Nonbond update at step 1101820 UPDECI: Nonbond update at step 1101840 UPDECI: Nonbond update at step 1101860 UPDECI: Nonbond update at step 1101880 DYNA> 1101900 2203.80000 -3775.96353 2060.78711 -5836.75064 302.03444 DYNA PROP> 20.93334 -3755.10219 2117.08524 20.86134 3267.64173 DYNA INTERN> 659.62698 929.80559 0.00000 375.90537 316.22147 DYNA EXTERN> -1839.22300 -3706.78890 0.00000 -2572.29815 0.00000 DYNA PRESS> 0.00000 -2178.42782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1101900 UPDECI: Nonbond update at step 1101920 UPDECI: Nonbond update at step 1101940 UPDECI: Nonbond update at step 1101960 UPDECI: Nonbond update at step 1101980 DYNA> 1102000 2204.00000 -3773.30915 2045.17062 -5818.47977 299.74565 DYNA PROP> 21.34769 -3755.17614 2103.67416 18.13301 1668.96770 DYNA INTERN> 679.45856 906.44387 0.00000 377.32551 310.20004 DYNA EXTERN> -1844.01021 -3676.68669 0.00000 -2571.21085 0.00000 DYNA PRESS> 0.00000 -1112.64513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2204.00000 -3774.90556 2034.27663 -5809.18219 298.14899 AVER PROP> 21.17690 -3755.71231 2091.85759 19.19325 2150.76986 AVER INTERN> 666.71156 939.56563 0.00000 372.31090 311.09359 AVER EXTERN> -1832.47719 -3699.72678 0.00000 -2566.65989 0.00000 AVER PRESS> 0.00000 -1433.84658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2204.00000 1.45815 23.54740 24.27150 3.45117 FLUC PROP> 0.22080 1.08002 22.86771 1.15672 693.11515 FLUC INTERN> 17.43669 21.37623 0.00000 13.54300 12.01150 FLUC EXTERN> 15.17991 21.26010 0.00000 10.27896 0.00000 FLUC PRESS> 0.00000 462.07677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.10087855E-03 3.10087855E-03 E AT STEP 0 : -3757.2643 -3757.2643 CORR. COEFFICIENT : 0.82882461 0.82882461 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1102000 2204.00000 -3773.30915 2045.17062 -5818.47977 299.74565 DYNA PROP> 21.34769 -3755.35953 2103.67416 17.94962 1668.96770 DYNA INTERN> 679.45856 906.44387 0.00000 377.32551 310.20004 DYNA EXTERN> -1844.01021 -3676.68669 0.00000 -2571.21085 0.00000 DYNA PRESS> 0.00000 -1112.64513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102000 UPDECI: Nonbond update at step 1102020 UPDECI: Nonbond update at step 1102040 UPDECI: Nonbond update at step 1102060 UPDECI: Nonbond update at step 1102080 DYNA> 1102100 2204.20000 -3774.95311 2051.70003 -5826.65314 300.70261 DYNA PROP> 21.02166 -3754.95534 2108.50365 19.99777 1354.98703 DYNA INTERN> 654.27624 956.55015 0.00000 377.56493 282.49206 DYNA EXTERN> -1819.91246 -3713.38361 0.00000 -2564.24045 0.00000 DYNA PRESS> 0.00000 -903.32469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102100 UPDECI: Nonbond update at step 1102120 UPDECI: Nonbond update at step 1102140 UPDECI: Nonbond update at step 1102160 UPDECI: Nonbond update at step 1102180 DYNA> 1102200 2204.40000 -3774.31505 2046.28067 -5820.59571 299.90834 DYNA PROP> 21.08638 -3754.94001 2103.50325 19.37503 2032.09214 DYNA INTERN> 657.37978 893.47054 0.00000 394.45784 346.82392 DYNA EXTERN> -1829.59491 -3711.99110 0.00000 -2571.14178 0.00000 DYNA PRESS> 0.00000 -1354.72809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1102200 2204.40000 -3774.31505 2046.28067 -5820.59571 299.90834 DYNA PROP> 21.08638 -3759.08037 2103.50325 15.23468 2032.09214 DYNA INTERN> 657.37978 893.47054 0.00000 394.45784 346.82392 DYNA EXTERN> -1829.59491 -3711.99110 0.00000 -2571.14178 0.00000 DYNA PRESS> 0.00000 -1354.72809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102200 UPDECI: Nonbond update at step 1102220 UPDECI: Nonbond update at step 1102240 UPDECI: Nonbond update at step 1102260 UPDECI: Nonbond update at step 1102280 DYNA> 1102300 2204.60000 -3774.04193 2040.61962 -5814.66155 299.07864 DYNA PROP> 21.16126 -3754.49488 2097.66088 19.54705 2389.55472 DYNA INTERN> 674.18995 937.51091 0.00000 361.16220 325.18598 DYNA EXTERN> -1824.73092 -3717.45548 0.00000 -2570.52420 0.00000 DYNA PRESS> 0.00000 -1593.03648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102300 UPDECI: Nonbond update at step 1102320 UPDECI: Nonbond update at step 1102340 UPDECI: Nonbond update at step 1102360 UPDECI: Nonbond update at step 1102380 DYNA> 1102400 2204.80000 -3776.69552 2097.88514 -5874.58066 307.47163 DYNA PROP> 20.84904 -3754.82874 2152.86466 21.86677 1089.34112 DYNA INTERN> 646.27088 923.79105 0.00000 374.54466 293.65134 DYNA EXTERN> -1846.90731 -3699.65083 0.00000 -2566.28045 0.00000 DYNA PRESS> 0.00000 -726.22742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1102400 2204.80000 -3776.69552 2097.88514 -5874.58066 307.47163 DYNA PROP> 20.84904 -3765.97086 2152.86466 10.72465 1089.34112 DYNA INTERN> 646.27088 923.79105 0.00000 374.54466 293.65134 DYNA EXTERN> -1846.90731 -3699.65083 0.00000 -2566.28045 0.00000 DYNA PRESS> 0.00000 -726.22742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102400 UPDECI: Nonbond update at step 1102420 UPDECI: Nonbond update at step 1102440 UPDECI: Nonbond update at step 1102460 UPDECI: Nonbond update at step 1102480 DYNA> 1102500 2205.00000 -3774.08958 2020.35329 -5794.44287 296.10835 DYNA PROP> 21.21932 -3755.07744 2077.72948 19.01214 2021.23287 DYNA INTERN> 677.63051 924.26460 0.00000 382.55459 310.33805 DYNA EXTERN> -1807.19667 -3710.08990 0.00000 -2571.94405 0.00000 DYNA PRESS> 0.00000 -1347.48858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102500 UPDECI: Nonbond update at step 1102520 UPDECI: Nonbond update at step 1102540 UPDECI: Nonbond update at step 1102560 UPDECI: Nonbond update at step 1102580 DYNA> 1102600 2205.20000 -3772.91982 2026.24211 -5799.16193 296.97143 DYNA PROP> 21.34749 -3754.86947 2084.72112 18.05034 2612.45273 DYNA INTERN> 681.78821 928.57712 0.00000 368.10315 305.55218 DYNA EXTERN> -1823.83543 -3682.57093 0.00000 -2576.77623 0.00000 DYNA PRESS> 0.00000 -1741.63515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1102600 2205.20000 -3772.91982 2026.24211 -5799.16193 296.97143 DYNA PROP> 21.34749 -3752.26628 2084.72112 20.65354 2612.45273 DYNA INTERN> 681.78821 928.57712 0.00000 368.10315 305.55218 DYNA EXTERN> -1823.83543 -3682.57093 0.00000 -2576.77623 0.00000 DYNA PRESS> 0.00000 -1741.63515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102600 UPDECI: Nonbond update at step 1102620 UPDECI: Nonbond update at step 1102640 UPDECI: Nonbond update at step 1102660 UPDECI: Nonbond update at step 1102680 DYNA> 1102700 2205.40000 -3773.77967 2021.54409 -5795.32375 296.28288 DYNA PROP> 21.10909 -3753.68117 2079.02634 20.09850 1887.34948 DYNA INTERN> 652.07055 962.47465 0.00000 368.11631 298.91820 DYNA EXTERN> -1819.09823 -3685.29479 0.00000 -2572.51045 0.00000 DYNA PRESS> 0.00000 -1258.23299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102700 UPDECI: Nonbond update at step 1102720 UPDECI: Nonbond update at step 1102740 UPDECI: Nonbond update at step 1102760 UPDECI: Nonbond update at step 1102780 DYNA> 1102800 2205.60000 -3773.89654 2042.75500 -5816.65154 299.39161 DYNA PROP> 20.75377 -3752.19442 2098.15936 21.70212 1672.22730 DYNA INTERN> 641.50123 941.24894 0.00000 376.42456 313.99111 DYNA EXTERN> -1792.00199 -3749.10841 0.00000 -2548.70698 0.00000 DYNA PRESS> 0.00000 -1114.81820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1102800 2205.60000 -3773.89654 2042.75500 -5816.65154 299.39161 DYNA PROP> 20.75377 -3756.37168 2098.15936 17.52486 1672.22730 DYNA INTERN> 641.50123 941.24894 0.00000 376.42456 313.99111 DYNA EXTERN> -1792.00199 -3749.10841 0.00000 -2548.70698 0.00000 DYNA PRESS> 0.00000 -1114.81820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102800 UPDECI: Nonbond update at step 1102820 UPDECI: Nonbond update at step 1102840 UPDECI: Nonbond update at step 1102860 UPDECI: Nonbond update at step 1102880 DYNA> 1102900 2205.80000 -3772.67044 2117.82888 -5890.49932 310.39463 DYNA PROP> 20.88014 -3752.01998 2174.23323 20.65046 1641.28954 DYNA INTERN> 650.00740 894.51663 0.00000 379.47127 279.71192 DYNA EXTERN> -1803.22453 -3744.15362 0.00000 -2546.82839 0.00000 DYNA PRESS> 0.00000 -1094.19302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1102900 UPDECI: Nonbond update at step 1102920 UPDECI: Nonbond update at step 1102940 UPDECI: Nonbond update at step 1102960 UPDECI: Nonbond update at step 1102980 DYNA> 1103000 2206.00000 -3772.66914 2060.50890 -5833.17803 301.99366 DYNA PROP> 21.01780 -3752.51211 2116.98484 20.15703 1852.92654 DYNA INTERN> 691.22155 932.07326 0.00000 350.81474 293.76235 DYNA EXTERN> -1826.45803 -3721.13760 0.00000 -2553.45429 0.00000 DYNA PRESS> 0.00000 -1235.28436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2206.00000 -3773.32009 2039.32114 -5812.64123 298.88833 AVER PROP> 21.16909 -3754.12589 2096.90302 19.19420 2083.96485 AVER INTERN> 666.05223 938.89200 0.00000 372.59837 308.67092 AVER EXTERN> -1826.84550 -3706.37300 0.00000 -2565.63624 0.00000 AVER PRESS> 0.00000 -1389.30990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2206.00000 1.49954 25.51709 25.91097 3.73985 FLUC PROP> 0.20365 1.13801 24.93445 1.09926 655.73135 FLUC INTERN> 17.64266 20.77151 0.00000 13.23501 12.56117 FLUC EXTERN> 15.64297 21.03900 0.00000 9.43306 0.00000 FLUC PRESS> 0.00000 437.15423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.39173540E-03 3.39173540E-03 E AT STEP 0 : -3755.8235 -3755.8235 CORR. COEFFICIENT : 0.86036587 0.86036587 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1103000 2206.00000 -3772.66914 2060.50890 -5833.17803 301.99366 DYNA PROP> 21.01780 -3756.06295 2116.98484 16.60619 1852.92654 DYNA INTERN> 691.22155 932.07326 0.00000 350.81474 293.76235 DYNA EXTERN> -1826.45803 -3721.13760 0.00000 -2553.45429 0.00000 DYNA PRESS> 0.00000 -1235.28436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103000 UPDECI: Nonbond update at step 1103020 UPDECI: Nonbond update at step 1103040 UPDECI: Nonbond update at step 1103060 UPDECI: Nonbond update at step 1103080 DYNA> 1103100 2206.20000 -3770.84547 1997.41336 -5768.25882 292.74621 DYNA PROP> 21.30889 -3752.26459 2055.85040 18.58087 1978.77951 DYNA INTERN> 692.38428 961.52889 0.00000 382.17690 298.81263 DYNA EXTERN> -1848.65087 -3723.40897 0.00000 -2531.10167 0.00000 DYNA PRESS> 0.00000 -1319.18634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103100 UPDECI: Nonbond update at step 1103120 UPDECI: Nonbond update at step 1103140 UPDECI: Nonbond update at step 1103160 UPDECI: Nonbond update at step 1103180 DYNA> 1103200 2206.40000 -3771.76888 2015.81405 -5787.58294 295.44307 DYNA PROP> 21.28243 -3752.41849 2074.15308 19.35039 2374.74828 DYNA INTERN> 680.40733 931.33792 0.00000 372.13694 330.01487 DYNA EXTERN> -1843.88646 -3716.66266 0.00000 -2540.93087 0.00000 DYNA PRESS> 0.00000 -1583.16552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1103200 2206.40000 -3771.76888 2015.81405 -5787.58294 295.44307 DYNA PROP> 21.28243 -3749.16754 2074.15308 22.60134 2374.74828 DYNA INTERN> 680.40733 931.33792 0.00000 372.13694 330.01487 DYNA EXTERN> -1843.88646 -3716.66266 0.00000 -2540.93087 0.00000 DYNA PRESS> 0.00000 -1583.16552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103200 UPDECI: Nonbond update at step 1103220 UPDECI: Nonbond update at step 1103240 UPDECI: Nonbond update at step 1103260 UPDECI: Nonbond update at step 1103280 DYNA> 1103300 2206.60000 -3770.94425 2052.82521 -5823.76945 300.86752 DYNA PROP> 21.44018 -3751.90591 2111.44310 19.03834 899.25103 DYNA INTERN> 667.75602 942.04443 0.00000 366.03061 310.72918 DYNA EXTERN> -1832.25293 -3740.11102 0.00000 -2537.96573 0.00000 DYNA PRESS> 0.00000 -599.50069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103300 UPDECI: Nonbond update at step 1103320 UPDECI: Nonbond update at step 1103340 UPDECI: Nonbond update at step 1103360 UPDECI: Nonbond update at step 1103380 DYNA> 1103400 2206.80000 -3771.74850 2037.63477 -5809.38327 298.64117 DYNA PROP> 21.26426 -3752.38690 2095.16407 19.36160 1727.96059 DYNA INTERN> 658.03309 950.78018 0.00000 394.32455 295.69388 DYNA EXTERN> -1838.22941 -3717.83962 0.00000 -2552.14595 0.00000 DYNA PRESS> 0.00000 -1151.97372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1103400 2206.80000 -3771.74850 2037.63477 -5809.38327 298.64117 DYNA PROP> 21.26426 -3756.53653 2095.16407 15.21198 1727.96059 DYNA INTERN> 658.03309 950.78018 0.00000 394.32455 295.69388 DYNA EXTERN> -1838.22941 -3717.83962 0.00000 -2552.14595 0.00000 DYNA PRESS> 0.00000 -1151.97372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103400 UPDECI: Nonbond update at step 1103420 UPDECI: Nonbond update at step 1103440 UPDECI: Nonbond update at step 1103460 UPDECI: Nonbond update at step 1103480 DYNA> 1103500 2207.00000 -3772.33721 2030.52661 -5802.86382 297.59938 DYNA PROP> 21.30023 -3753.13361 2088.78846 19.20360 1857.14733 DYNA INTERN> 680.01245 910.66401 0.00000 401.44562 300.33847 DYNA EXTERN> -1811.10624 -3732.42065 0.00000 -2551.79748 0.00000 DYNA PRESS> 0.00000 -1238.09822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103500 UPDECI: Nonbond update at step 1103520 UPDECI: Nonbond update at step 1103540 UPDECI: Nonbond update at step 1103560 UPDECI: Nonbond update at step 1103580 DYNA> 1103600 2207.20000 -3773.85021 2045.13610 -5818.98631 299.74059 DYNA PROP> 21.15254 -3753.59958 2103.05588 20.25063 1551.26684 DYNA INTERN> 660.84524 943.23615 0.00000 376.19489 302.36462 DYNA EXTERN> -1792.16818 -3741.71361 0.00000 -2567.74541 0.00000 DYNA PRESS> 0.00000 -1034.17789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1103600 2207.20000 -3773.85021 2045.13610 -5818.98631 299.74059 DYNA PROP> 21.15254 -3752.69716 2103.05588 21.15305 1551.26684 DYNA INTERN> 660.84524 943.23615 0.00000 376.19489 302.36462 DYNA EXTERN> -1792.16818 -3741.71361 0.00000 -2567.74541 0.00000 DYNA PRESS> 0.00000 -1034.17789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103600 UPDECI: Nonbond update at step 1103620 UPDECI: Nonbond update at step 1103640 UPDECI: Nonbond update at step 1103660 UPDECI: Nonbond update at step 1103680 DYNA> 1103700 2207.40000 -3773.52147 2059.93526 -5833.45673 301.90959 DYNA PROP> 21.25066 -3753.47666 2118.57681 20.04481 2002.57581 DYNA INTERN> 661.75988 928.40550 0.00000 358.88527 308.52306 DYNA EXTERN> -1823.13926 -3711.89737 0.00000 -2555.99380 0.00000 DYNA PRESS> 0.00000 -1335.05054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103700 UPDECI: Nonbond update at step 1103720 UPDECI: Nonbond update at step 1103740 UPDECI: Nonbond update at step 1103760 UPDECI: Nonbond update at step 1103780 DYNA> 1103800 2207.60000 -3771.63692 2002.85520 -5774.49212 293.54379 DYNA PROP> 21.62616 -3753.08640 2063.27256 18.55052 2461.48504 DYNA INTERN> 677.05468 969.09909 0.00000 389.10392 314.81365 DYNA EXTERN> -1834.25245 -3728.86658 0.00000 -2561.44443 0.00000 DYNA PRESS> 0.00000 -1640.99003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1103800 2207.60000 -3771.63692 2002.85520 -5774.49212 293.54379 DYNA PROP> 21.62616 -3750.66939 2063.27256 20.96753 2461.48504 DYNA INTERN> 677.05468 969.09909 0.00000 389.10392 314.81365 DYNA EXTERN> -1834.25245 -3728.86658 0.00000 -2561.44443 0.00000 DYNA PRESS> 0.00000 -1640.99003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103800 UPDECI: Nonbond update at step 1103820 UPDECI: Nonbond update at step 1103840 UPDECI: Nonbond update at step 1103860 UPDECI: Nonbond update at step 1103880 DYNA> 1103900 2207.80000 -3769.87434 2010.07428 -5779.94862 294.60183 DYNA PROP> 21.68204 -3751.54347 2070.71011 18.33087 2805.83340 DYNA INTERN> 690.73447 947.10144 0.00000 389.40339 297.44187 DYNA EXTERN> -1838.89546 -3704.97946 0.00000 -2560.75487 0.00000 DYNA PRESS> 0.00000 -1870.55560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1103900 UPDECI: Nonbond update at step 1103920 UPDECI: Nonbond update at step 1103940 UPDECI: Nonbond update at step 1103960 UPDECI: Nonbond update at step 1103980 DYNA> 1104000 2208.00000 -3770.47668 2031.57780 -5802.05448 297.75345 DYNA PROP> 21.80467 -3751.16736 2092.48054 19.30932 1888.19210 DYNA INTERN> 699.93543 925.18899 0.00000 370.03210 330.27962 DYNA EXTERN> -1853.13908 -3728.09483 0.00000 -2546.25672 0.00000 DYNA PRESS> 0.00000 -1258.79473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2208.00000 -3772.05956 2045.23345 -5817.29301 299.75485 AVER PROP> 21.34581 -3752.54293 2103.79079 19.51663 2103.69355 AVER INTERN> 674.10766 941.13369 0.00000 369.96727 306.44651 AVER EXTERN> -1842.09799 -3715.35870 0.00000 -2551.49145 0.00000 AVER PRESS> 0.00000 -1402.46237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2208.00000 1.29052 23.56064 24.19475 3.45311 FLUC PROP> 0.23897 0.80575 22.91933 1.13809 583.92691 FLUC INTERN> 17.27688 21.85691 0.00000 11.24807 11.36989 FLUC EXTERN> 22.48437 16.85925 0.00000 10.29002 0.00000 FLUC PRESS> 0.00000 389.28461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.13537530E-05 7.13537530E-05 E AT STEP 0 : -3752.5786 -3752.5786 CORR. COEFFICIENT : 2.55638716E-02 2.55638716E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1104000 2208.00000 -3770.47668 2031.57780 -5802.05448 297.75345 DYNA PROP> 21.80467 -3753.20345 2092.48054 17.27323 1888.19210 DYNA INTERN> 699.93543 925.18899 0.00000 370.03210 330.27962 DYNA EXTERN> -1853.13908 -3728.09483 0.00000 -2546.25672 0.00000 DYNA PRESS> 0.00000 -1258.79473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104000 UPDECI: Nonbond update at step 1104020 UPDECI: Nonbond update at step 1104040 UPDECI: Nonbond update at step 1104060 UPDECI: Nonbond update at step 1104080 DYNA> 1104100 2208.20000 -3769.41430 2020.18716 -5789.60145 296.08400 DYNA PROP> 22.10407 -3751.04590 2081.73634 18.36839 3096.84175 DYNA INTERN> 720.87623 889.92592 0.00000 387.66671 319.22655 DYNA EXTERN> -1837.33883 -3720.41560 0.00000 -2549.54243 0.00000 DYNA PRESS> 0.00000 -2064.56117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104100 UPDECI: Nonbond update at step 1104120 UPDECI: Nonbond update at step 1104140 UPDECI: Nonbond update at step 1104160 UPDECI: Nonbond update at step 1104180 DYNA> 1104200 2208.40000 -3770.72580 2050.61872 -5821.34453 300.54413 DYNA PROP> 21.53587 -3750.85071 2110.41526 19.87509 722.55296 DYNA INTERN> 667.32258 928.58484 0.00000 377.54561 312.35674 DYNA EXTERN> -1833.33489 -3733.56723 0.00000 -2540.25217 0.00000 DYNA PRESS> 0.00000 -481.70197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1104200 2208.40000 -3770.72580 2050.61872 -5821.34453 300.54413 DYNA PROP> 21.53587 -3744.95912 2110.41526 25.76668 722.55296 DYNA INTERN> 667.32258 928.58484 0.00000 377.54561 312.35674 DYNA EXTERN> -1833.33489 -3733.56723 0.00000 -2540.25217 0.00000 DYNA PRESS> 0.00000 -481.70197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104200 UPDECI: Nonbond update at step 1104220 UPDECI: Nonbond update at step 1104240 UPDECI: Nonbond update at step 1104260 UPDECI: Nonbond update at step 1104280 DYNA> 1104300 2208.60000 -3770.20241 2019.59539 -5789.79780 295.99727 DYNA PROP> 21.47298 -3751.18067 2079.17706 19.02174 1007.41751 DYNA INTERN> 683.27928 934.74939 0.00000 387.61813 302.10320 DYNA EXTERN> -1823.86755 -3728.88817 0.00000 -2544.79209 0.00000 DYNA PRESS> 0.00000 -671.61168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104300 UPDECI: Nonbond update at step 1104320 UPDECI: Nonbond update at step 1104340 UPDECI: Nonbond update at step 1104360 UPDECI: Nonbond update at step 1104380 DYNA> 1104400 2208.80000 -3769.95117 2051.54238 -5821.49355 300.67951 DYNA PROP> 21.73522 -3751.26294 2112.28440 18.68823 2065.87176 DYNA INTERN> 672.65310 939.72707 0.00000 394.04437 298.05210 DYNA EXTERN> -1838.97414 -3731.88382 0.00000 -2555.11222 0.00000 DYNA PRESS> 0.00000 -1377.24784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1104400 2208.80000 -3769.95117 2051.54238 -5821.49355 300.67951 DYNA PROP> 21.73522 -3748.62829 2112.28440 21.32288 2065.87176 DYNA INTERN> 672.65310 939.72707 0.00000 394.04437 298.05210 DYNA EXTERN> -1838.97414 -3731.88382 0.00000 -2555.11222 0.00000 DYNA PRESS> 0.00000 -1377.24784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104400 UPDECI: Nonbond update at step 1104420 UPDECI: Nonbond update at step 1104440 UPDECI: Nonbond update at step 1104460 UPDECI: Nonbond update at step 1104480 DYNA> 1104500 2209.00000 -3770.56955 2043.49473 -5814.06428 299.50002 DYNA PROP> 21.25139 -3750.61199 2102.72751 19.95756 1158.89098 DYNA INTERN> 679.01730 957.66659 0.00000 347.65122 287.94435 DYNA EXTERN> -1842.51381 -3693.10101 0.00000 -2550.72892 0.00000 DYNA PRESS> 0.00000 -772.59399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104500 UPDECI: Nonbond update at step 1104520 UPDECI: Nonbond update at step 1104540 UPDECI: Nonbond update at step 1104560 UPDECI: Nonbond update at step 1104580 DYNA> 1104600 2209.20000 -3769.13335 2029.41624 -5798.54959 297.43664 DYNA PROP> 21.75137 -3751.09694 2090.23405 18.03642 2392.03305 DYNA INTERN> 692.11932 912.13309 0.00000 386.41881 307.09245 DYNA EXTERN> -1825.45974 -3726.74688 0.00000 -2544.10663 0.00000 DYNA PRESS> 0.00000 -1594.68870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1104600 2209.20000 -3769.13335 2029.41624 -5798.54959 297.43664 DYNA PROP> 21.75137 -3750.74926 2090.23405 18.38409 2392.03305 DYNA INTERN> 692.11932 912.13309 0.00000 386.41881 307.09245 DYNA EXTERN> -1825.45974 -3726.74688 0.00000 -2544.10663 0.00000 DYNA PRESS> 0.00000 -1594.68870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104600 UPDECI: Nonbond update at step 1104620 UPDECI: Nonbond update at step 1104640 UPDECI: Nonbond update at step 1104660 UPDECI: Nonbond update at step 1104680 DYNA> 1104700 2209.40000 -3771.12851 2042.42926 -5813.55777 299.34386 DYNA PROP> 21.44634 -3750.99220 2101.13491 20.13631 2746.13785 DYNA INTERN> 685.42132 954.56469 0.00000 361.35089 286.26256 DYNA EXTERN> -1824.53756 -3722.56915 0.00000 -2554.05052 0.00000 DYNA PRESS> 0.00000 -1830.75857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104700 UPDECI: Nonbond update at step 1104720 UPDECI: Nonbond update at step 1104740 UPDECI: Nonbond update at step 1104760 UPDECI: Nonbond update at step 1104780 DYNA> 1104800 2209.60000 -3771.57404 2059.46362 -5831.03766 301.84047 DYNA PROP> 21.33474 -3750.77664 2117.83675 20.79740 2180.83792 DYNA INTERN> 656.80825 957.70447 0.00000 354.13252 312.09678 DYNA EXTERN> -1852.51448 -3703.46962 0.00000 -2555.79559 0.00000 DYNA PRESS> 0.00000 -1453.89195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1104800 2209.60000 -3771.57404 2059.46362 -5831.03766 301.84047 DYNA PROP> 21.33474 -3749.41734 2117.83675 22.15670 2180.83792 DYNA INTERN> 656.80825 957.70447 0.00000 354.13252 312.09678 DYNA EXTERN> -1852.51448 -3703.46962 0.00000 -2555.79559 0.00000 DYNA PRESS> 0.00000 -1453.89195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104800 UPDECI: Nonbond update at step 1104820 UPDECI: Nonbond update at step 1104840 UPDECI: Nonbond update at step 1104860 UPDECI: Nonbond update at step 1104880 DYNA> 1104900 2209.80000 -3773.36017 2073.38012 -5846.74029 303.88010 DYNA PROP> 21.23740 -3751.77615 2131.25009 21.58402 2563.99840 DYNA INTERN> 672.31556 921.09249 0.00000 388.25294 271.60593 DYNA EXTERN> -1822.10019 -3716.71830 0.00000 -2561.18871 0.00000 DYNA PRESS> 0.00000 -1709.33227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1104900 UPDECI: Nonbond update at step 1104920 UPDECI: Nonbond update at step 1104940 UPDECI: Nonbond update at step 1104960 UPDECI: Nonbond update at step 1104980 DYNA> 1105000 2210.00000 -3773.14042 2054.27269 -5827.41310 301.07967 DYNA PROP> 21.15912 -3752.34001 2112.50172 20.80041 2764.13149 DYNA INTERN> 662.76538 946.83455 0.00000 383.02269 304.47973 DYNA EXTERN> -1835.29866 -3710.78229 0.00000 -2578.43451 0.00000 DYNA PRESS> 0.00000 -1842.75433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2210.00000 -3770.92013 2041.92864 -5812.84877 299.27049 AVER PROP> 21.49829 -3751.08981 2101.41020 19.83032 2076.70193 AVER INTERN> 680.69228 935.88297 0.00000 371.52172 302.74411 AVER EXTERN> -1831.96636 -3720.53686 0.00000 -2551.18662 0.00000 AVER PRESS> 0.00000 -1384.46796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2210.00000 1.16974 21.62098 22.39930 3.16883 FLUC PROP> 0.23044 0.48125 20.94035 1.18747 741.87478 FLUC INTERN> 17.28895 19.88059 0.00000 14.71500 12.95129 FLUC EXTERN> 20.17738 14.77288 0.00000 8.54930 0.00000 FLUC PRESS> 0.00000 494.58319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.50076782E-04 -8.50076782E-04 E AT STEP 0 : -3750.6643 -3750.6643 CORR. COEFFICIENT : -0.50990943 -0.50990943 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1105000 2210.00000 -3773.14042 2054.27269 -5827.41310 301.07967 DYNA PROP> 21.15912 -3752.71049 2112.50172 20.42992 2764.13149 DYNA INTERN> 662.76538 946.83455 0.00000 383.02269 304.47973 DYNA EXTERN> -1835.29866 -3710.78229 0.00000 -2578.43451 0.00000 DYNA PRESS> 0.00000 -1842.75433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105000 UPDECI: Nonbond update at step 1105020 UPDECI: Nonbond update at step 1105040 UPDECI: Nonbond update at step 1105060 UPDECI: Nonbond update at step 1105080 DYNA> 1105100 2210.20000 -3772.66221 2033.38576 -5806.04797 298.01842 DYNA PROP> 21.39351 -3752.72515 2092.39874 19.93706 1295.88368 DYNA INTERN> 709.49546 927.58843 0.00000 363.00302 289.50432 DYNA EXTERN> -1822.10865 -3703.83840 0.00000 -2569.69214 0.00000 DYNA PRESS> 0.00000 -863.92245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105100 UPDECI: Nonbond update at step 1105120 UPDECI: Nonbond update at step 1105140 UPDECI: Nonbond update at step 1105160 UPDECI: Nonbond update at step 1105180 DYNA> 1105200 2210.40000 -3771.67803 2049.95920 -5821.63723 300.44747 DYNA PROP> 21.31692 -3752.87211 2109.13428 18.80592 2714.30148 DYNA INTERN> 676.03408 955.44103 0.00000 373.14487 302.40283 DYNA EXTERN> -1834.44172 -3716.66794 0.00000 -2577.55037 0.00000 DYNA PRESS> 0.00000 -1809.53432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1105200 2210.40000 -3771.67803 2049.95920 -5821.63723 300.44747 DYNA PROP> 21.31692 -3749.80464 2109.13428 21.87339 2714.30148 DYNA INTERN> 676.03408 955.44103 0.00000 373.14487 302.40283 DYNA EXTERN> -1834.44172 -3716.66794 0.00000 -2577.55037 0.00000 DYNA PRESS> 0.00000 -1809.53432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105200 UPDECI: Nonbond update at step 1105220 UPDECI: Nonbond update at step 1105240 UPDECI: Nonbond update at step 1105260 UPDECI: Nonbond update at step 1105280 DYNA> 1105300 2210.60000 -3771.40559 2026.96415 -5798.36974 297.07726 DYNA PROP> 21.27373 -3752.10464 2085.81778 19.30095 1776.26490 DYNA INTERN> 679.84567 930.52957 0.00000 379.40703 320.01817 DYNA EXTERN> -1810.39561 -3724.61175 0.00000 -2573.16282 0.00000 DYNA PRESS> 0.00000 -1184.17660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105300 UPDECI: Nonbond update at step 1105320 UPDECI: Nonbond update at step 1105340 UPDECI: Nonbond update at step 1105360 UPDECI: Nonbond update at step 1105380 DYNA> 1105400 2210.80000 -3769.99428 2055.62904 -5825.62332 301.27846 DYNA PROP> 21.52260 -3752.13712 2115.43650 17.85716 1921.11234 DYNA INTERN> 659.79222 967.31296 0.00000 364.70732 291.32376 DYNA EXTERN> -1838.83841 -3709.63831 0.00000 -2560.28286 0.00000 DYNA PRESS> 0.00000 -1280.74156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1105400 2210.80000 -3769.99428 2055.62904 -5825.62332 301.27846 DYNA PROP> 21.52260 -3747.38467 2115.43650 22.60961 1921.11234 DYNA INTERN> 659.79222 967.31296 0.00000 364.70732 291.32376 DYNA EXTERN> -1838.83841 -3709.63831 0.00000 -2560.28286 0.00000 DYNA PRESS> 0.00000 -1280.74156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105400 UPDECI: Nonbond update at step 1105420 UPDECI: Nonbond update at step 1105440 UPDECI: Nonbond update at step 1105460 UPDECI: Nonbond update at step 1105480 DYNA> 1105500 2211.00000 -3772.61005 2046.39406 -5819.00411 299.92496 DYNA PROP> 20.87497 -3751.19365 2103.28630 21.41639 2879.07100 DYNA INTERN> 660.06264 916.22954 0.00000 373.02116 313.55469 DYNA EXTERN> -1826.20105 -3709.15997 0.00000 -2546.51111 0.00000 DYNA PRESS> 0.00000 -1919.38067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105500 UPDECI: Nonbond update at step 1105520 UPDECI: Nonbond update at step 1105540 UPDECI: Nonbond update at step 1105560 UPDECI: Nonbond update at step 1105580 DYNA> 1105600 2211.20000 -3771.11224 2055.11694 -5826.22919 301.20340 DYNA PROP> 21.28566 -3751.68388 2113.22950 19.42837 2230.00045 DYNA INTERN> 690.04206 936.39035 0.00000 372.03055 308.33467 DYNA EXTERN> -1834.70988 -3740.87562 0.00000 -2557.44132 0.00000 DYNA PRESS> 0.00000 -1486.66697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1105600 2211.20000 -3771.11224 2055.11694 -5826.22919 301.20340 DYNA PROP> 21.28566 -3747.96527 2113.22950 23.14698 2230.00045 DYNA INTERN> 690.04206 936.39035 0.00000 372.03055 308.33467 DYNA EXTERN> -1834.70988 -3740.87562 0.00000 -2557.44132 0.00000 DYNA PRESS> 0.00000 -1486.66697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105600 UPDECI: Nonbond update at step 1105620 UPDECI: Nonbond update at step 1105640 UPDECI: Nonbond update at step 1105660 UPDECI: Nonbond update at step 1105680 DYNA> 1105700 2211.40000 -3771.34467 2028.60713 -5799.95179 297.31806 DYNA PROP> 21.30450 -3751.96546 2087.36936 19.37921 1679.06739 DYNA INTERN> 680.36108 936.26978 0.00000 371.15626 332.10953 DYNA EXTERN> -1828.35865 -3737.62360 0.00000 -2553.86620 0.00000 DYNA PRESS> 0.00000 -1119.37826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105700 UPDECI: Nonbond update at step 1105720 UPDECI: Nonbond update at step 1105740 UPDECI: Nonbond update at step 1105760 UPDECI: Nonbond update at step 1105780 DYNA> 1105800 2211.60000 -3771.10682 2022.04777 -5793.15460 296.35670 DYNA PROP> 21.17421 -3750.67287 2079.68258 20.43395 3236.51913 DYNA INTERN> 678.95919 957.89891 0.00000 391.79231 299.01540 DYNA EXTERN> -1841.99826 -3729.78210 0.00000 -2549.04003 0.00000 DYNA PRESS> 0.00000 -2157.67942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1105800 2211.60000 -3771.10682 2022.04777 -5793.15460 296.35670 DYNA PROP> 21.17421 -3751.91967 2079.68258 19.18716 3236.51913 DYNA INTERN> 678.95919 957.89891 0.00000 391.79231 299.01540 DYNA EXTERN> -1841.99826 -3729.78210 0.00000 -2549.04003 0.00000 DYNA PRESS> 0.00000 -2157.67942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105800 UPDECI: Nonbond update at step 1105820 UPDECI: Nonbond update at step 1105840 UPDECI: Nonbond update at step 1105860 UPDECI: Nonbond update at step 1105880 DYNA> 1105900 2211.80000 -3766.16259 2003.93997 -5770.10256 293.70277 DYNA PROP> 21.71141 -3749.14066 2064.34688 17.02193 1940.56328 DYNA INTERN> 713.81045 938.75703 0.00000 374.38746 286.08096 DYNA EXTERN> -1825.63013 -3718.91832 0.00000 -2538.59001 0.00000 DYNA PRESS> 0.00000 -1293.70885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1105900 UPDECI: Nonbond update at step 1105920 UPDECI: Nonbond update at step 1105940 UPDECI: Nonbond update at step 1105960 UPDECI: Nonbond update at step 1105980 DYNA> 1106000 2212.00000 -3770.24192 2055.10058 -5825.34250 301.20101 DYNA PROP> 20.92139 -3748.29891 2111.18878 21.94302 2031.82514 DYNA INTERN> 673.94239 951.36487 0.00000 373.09208 293.51120 DYNA EXTERN> -1842.39438 -3750.61504 0.00000 -2524.24362 0.00000 DYNA PRESS> 0.00000 -1354.55009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2212.00000 -3770.92511 2039.70121 -5810.62633 298.94403 AVER PROP> 21.28879 -3751.40081 2098.27685 19.52431 2124.72308 AVER INTERN> 672.16023 940.60901 0.00000 375.92923 302.50259 AVER EXTERN> -1826.55731 -3719.77254 0.00000 -2555.49754 0.00000 AVER PRESS> 0.00000 -1416.48206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2212.00000 1.75428 24.54686 25.24978 3.59765 FLUC PROP> 0.24137 1.25513 23.77691 1.28186 735.41285 FLUC INTERN> 18.79366 20.86767 0.00000 12.90022 12.82353 FLUC EXTERN> 20.14587 17.75468 0.00000 13.89643 0.00000 FLUC PRESS> 0.00000 490.27523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.72240208E-03 3.72240208E-03 E AT STEP 0 : -3753.2639 -3753.2639 CORR. COEFFICIENT : 0.85613578 0.85613578 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1106000 2212.00000 -3770.24192 2055.10058 -5825.34250 301.20101 DYNA PROP> 20.92139 -3752.48914 2111.18878 17.75278 2031.82514 DYNA INTERN> 673.94239 951.36487 0.00000 373.09208 293.51120 DYNA EXTERN> -1842.39438 -3750.61504 0.00000 -2524.24362 0.00000 DYNA PRESS> 0.00000 -1354.55009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106000 UPDECI: Nonbond update at step 1106020 UPDECI: Nonbond update at step 1106040 UPDECI: Nonbond update at step 1106060 UPDECI: Nonbond update at step 1106080 DYNA> 1106100 2212.20000 -3766.49187 2061.93818 -5828.43005 302.20314 DYNA PROP> 21.49634 -3747.79087 2120.59344 18.70100 1705.59503 DYNA INTERN> 678.83803 942.27183 0.00000 343.85362 305.58343 DYNA EXTERN> -1845.08606 -3712.87239 0.00000 -2541.01852 0.00000 DYNA PRESS> 0.00000 -1137.06336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106100 UPDECI: Nonbond update at step 1106120 UPDECI: Nonbond update at step 1106140 UPDECI: Nonbond update at step 1106160 UPDECI: Nonbond update at step 1106180 DYNA> 1106200 2212.40000 -3767.20597 2046.16069 -5813.36666 299.89075 DYNA PROP> 21.20292 -3747.91497 2104.31242 19.29099 2675.00722 DYNA INTERN> 660.28146 932.86901 0.00000 384.50127 311.52642 DYNA EXTERN> -1837.54594 -3722.84550 0.00000 -2542.15337 0.00000 DYNA PRESS> 0.00000 -1783.33814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1106200 2212.40000 -3767.20597 2046.16069 -5813.36666 299.89075 DYNA PROP> 21.20292 -3741.89259 2104.31242 25.31338 2675.00722 DYNA INTERN> 660.28146 932.86901 0.00000 384.50127 311.52642 DYNA EXTERN> -1837.54594 -3722.84550 0.00000 -2542.15337 0.00000 DYNA PRESS> 0.00000 -1783.33814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106200 UPDECI: Nonbond update at step 1106220 UPDECI: Nonbond update at step 1106240 UPDECI: Nonbond update at step 1106260 UPDECI: Nonbond update at step 1106280 DYNA> 1106300 2212.60000 -3767.70940 2052.43722 -5820.14663 300.81066 DYNA PROP> 21.33827 -3748.25996 2110.87061 19.44945 2265.06517 DYNA INTERN> 678.33970 939.95408 0.00000 372.63065 280.64012 DYNA EXTERN> -1826.63630 -3719.77136 0.00000 -2545.30350 0.00000 DYNA PRESS> 0.00000 -1510.04344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106300 UPDECI: Nonbond update at step 1106320 UPDECI: Nonbond update at step 1106340 UPDECI: Nonbond update at step 1106360 UPDECI: Nonbond update at step 1106380 DYNA> 1106400 2212.80000 -3769.70374 2040.82541 -5810.52915 299.10880 DYNA PROP> 20.78941 -3748.62559 2097.65734 21.07815 1370.57403 DYNA INTERN> 639.07937 948.47878 0.00000 389.63378 301.65978 DYNA EXTERN> -1852.67464 -3694.75696 0.00000 -2541.94926 0.00000 DYNA PRESS> 0.00000 -913.71602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1106400 2212.80000 -3769.70374 2040.82541 -5810.52915 299.10880 DYNA PROP> 20.78941 -3752.97365 2097.65734 16.73010 1370.57403 DYNA INTERN> 639.07937 948.47878 0.00000 389.63378 301.65978 DYNA EXTERN> -1852.67464 -3694.75696 0.00000 -2541.94926 0.00000 DYNA PRESS> 0.00000 -913.71602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106400 UPDECI: Nonbond update at step 1106420 UPDECI: Nonbond update at step 1106440 UPDECI: Nonbond update at step 1106460 UPDECI: Nonbond update at step 1106480 DYNA> 1106500 2213.00000 -3769.01034 2067.24655 -5836.25689 302.98115 DYNA PROP> 21.44344 -3750.04631 2126.40232 18.96403 1967.11815 DYNA INTERN> 680.42662 937.38855 0.00000 379.88244 301.00030 DYNA EXTERN> -1812.55108 -3764.12100 0.00000 -2558.28273 0.00000 DYNA PRESS> 0.00000 -1311.41210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106500 UPDECI: Nonbond update at step 1106520 UPDECI: Nonbond update at step 1106540 UPDECI: Nonbond update at step 1106560 UPDECI: Nonbond update at step 1106580 DYNA> 1106600 2213.20000 -3770.36674 2085.06835 -5855.43509 305.59316 DYNA PROP> 21.30432 -3750.08420 2143.28111 20.28255 1845.07281 DYNA INTERN> 650.46970 908.81734 0.00000 380.51677 304.83692 DYNA EXTERN> -1833.18794 -3706.84445 0.00000 -2560.04344 0.00000 DYNA PRESS> 0.00000 -1230.04854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1106600 2213.20000 -3770.36674 2085.06835 -5855.43509 305.59316 DYNA PROP> 21.30432 -3747.13326 2143.28111 23.23349 1845.07281 DYNA INTERN> 650.46970 908.81734 0.00000 380.51677 304.83692 DYNA EXTERN> -1833.18794 -3706.84445 0.00000 -2560.04344 0.00000 DYNA PRESS> 0.00000 -1230.04854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106600 UPDECI: Nonbond update at step 1106620 UPDECI: Nonbond update at step 1106640 UPDECI: Nonbond update at step 1106660 UPDECI: Nonbond update at step 1106680 DYNA> 1106700 2213.40000 -3769.95337 2046.75887 -5816.71224 299.97842 DYNA PROP> 21.58784 -3750.48507 2105.85739 19.46830 4276.96495 DYNA INTERN> 698.60495 925.70536 0.00000 366.30502 288.76522 DYNA EXTERN> -1791.05350 -3728.64840 0.00000 -2576.39089 0.00000 DYNA PRESS> 0.00000 -2851.30997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106700 UPDECI: Nonbond update at step 1106720 UPDECI: Nonbond update at step 1106740 UPDECI: Nonbond update at step 1106760 UPDECI: Nonbond update at step 1106780 DYNA> 1106800 2213.60000 -3769.17015 2040.70779 -5809.87794 299.09156 DYNA PROP> 21.62884 -3750.36713 2100.68172 18.80302 2206.13245 DYNA INTERN> 686.37140 935.40482 0.00000 355.50313 307.73501 DYNA EXTERN> -1828.04350 -3698.22221 0.00000 -2568.62660 0.00000 DYNA PRESS> 0.00000 -1470.75497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1106800 2213.60000 -3769.17015 2040.70779 -5809.87794 299.09156 DYNA PROP> 21.62884 -3748.58391 2100.68172 20.58625 2206.13245 DYNA INTERN> 686.37140 935.40482 0.00000 355.50313 307.73501 DYNA EXTERN> -1828.04350 -3698.22221 0.00000 -2568.62660 0.00000 DYNA PRESS> 0.00000 -1470.75497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106800 UPDECI: Nonbond update at step 1106820 UPDECI: Nonbond update at step 1106840 UPDECI: Nonbond update at step 1106860 UPDECI: Nonbond update at step 1106880 DYNA> 1106900 2213.80000 -3770.97026 2050.98877 -5821.95903 300.59837 DYNA PROP> 21.00899 -3749.75760 2108.03263 21.21267 2923.42360 DYNA INTERN> 670.09861 904.81009 0.00000 355.41379 317.28489 DYNA EXTERN> -1817.06013 -3692.29789 0.00000 -2560.20838 0.00000 DYNA PRESS> 0.00000 -1948.94907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1106900 UPDECI: Nonbond update at step 1106920 UPDECI: Nonbond update at step 1106940 UPDECI: Nonbond update at step 1106960 UPDECI: Nonbond update at step 1106980 DYNA> 1107000 2214.00000 -3769.68121 2022.72251 -5792.40372 296.45559 DYNA PROP> 21.37376 -3750.87362 2081.76990 18.80759 1434.88029 DYNA INTERN> 658.95274 953.73651 0.00000 381.51857 304.51458 DYNA EXTERN> -1827.14524 -3698.77138 0.00000 -2565.20951 0.00000 DYNA PRESS> 0.00000 -956.58686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2214.00000 -3768.75248 2041.81093 -5810.56341 299.25324 AVER PROP> 21.29700 -3749.25245 2100.31348 19.50003 2061.26553 AVER INTERN> 666.10867 936.92063 0.00000 373.68440 304.91828 AVER EXTERN> -1829.28305 -3709.28620 0.00000 -2553.62613 0.00000 AVER PRESS> 0.00000 -1374.17702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2214.00000 1.50620 24.67900 25.17364 3.61702 FLUC PROP> 0.21969 1.04551 24.06931 1.09824 750.58639 FLUC INTERN> 17.30038 19.34888 0.00000 14.81874 12.87266 FLUC EXTERN> 18.61168 19.24404 0.00000 13.97179 0.00000 FLUC PRESS> 0.00000 500.39093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.23046770E-03 -3.23046770E-03 E AT STEP 0 : -3747.6356 -3747.6356 CORR. COEFFICIENT : -0.89195870 -0.89195870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1107000 2214.00000 -3769.68121 2022.72251 -5792.40372 296.45559 DYNA PROP> 21.37376 -3749.86795 2081.76990 19.81326 1434.88029 DYNA INTERN> 658.95274 953.73651 0.00000 381.51857 304.51458 DYNA EXTERN> -1827.14524 -3698.77138 0.00000 -2565.20951 0.00000 DYNA PRESS> 0.00000 -956.58686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107000 UPDECI: Nonbond update at step 1107020 UPDECI: Nonbond update at step 1107040 UPDECI: Nonbond update at step 1107060 UPDECI: Nonbond update at step 1107080 DYNA> 1107100 2214.20000 -3770.11863 2056.42932 -5826.54795 301.39575 DYNA PROP> 21.19897 -3750.20614 2114.65315 19.91249 3002.32853 DYNA INTERN> 644.84373 943.56135 0.00000 379.05723 293.43657 DYNA EXTERN> -1865.76001 -3655.32968 0.00000 -2566.35714 0.00000 DYNA PRESS> 0.00000 -2001.55236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107100 UPDECI: Nonbond update at step 1107120 UPDECI: Nonbond update at step 1107140 UPDECI: Nonbond update at step 1107160 UPDECI: Nonbond update at step 1107180 DYNA> 1107200 2214.40000 -3768.80279 2013.91795 -5782.72073 295.16517 DYNA PROP> 21.40475 -3749.20984 2072.16265 19.59295 1664.55124 DYNA INTERN> 681.00479 938.89460 0.00000 366.16929 316.27953 DYNA EXTERN> -1810.17185 -3723.10236 0.00000 -2551.79473 0.00000 DYNA PRESS> 0.00000 -1109.70083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1107200 2214.40000 -3768.80279 2013.91795 -5782.72073 295.16517 DYNA PROP> 21.40475 -3753.91074 2072.16265 14.89204 1664.55124 DYNA INTERN> 681.00479 938.89460 0.00000 366.16929 316.27953 DYNA EXTERN> -1810.17185 -3723.10236 0.00000 -2551.79473 0.00000 DYNA PRESS> 0.00000 -1109.70083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107200 UPDECI: Nonbond update at step 1107220 UPDECI: Nonbond update at step 1107240 UPDECI: Nonbond update at step 1107260 UPDECI: Nonbond update at step 1107280 DYNA> 1107300 2214.60000 -3769.12352 2068.42504 -5837.54856 303.15387 DYNA PROP> 21.23762 -3749.25387 2126.81009 19.86965 1821.46619 DYNA INTERN> 663.29479 962.11094 0.00000 344.88576 293.93812 DYNA EXTERN> -1848.36047 -3700.84496 0.00000 -2552.57274 0.00000 DYNA PRESS> 0.00000 -1214.31079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107300 UPDECI: Nonbond update at step 1107320 UPDECI: Nonbond update at step 1107340 UPDECI: Nonbond update at step 1107360 UPDECI: Nonbond update at step 1107380 DYNA> 1107400 2214.80000 -3770.13277 2021.78373 -5791.91649 296.31800 DYNA PROP> 21.19256 -3749.88200 2079.03639 20.25077 2433.98120 DYNA INTERN> 661.16061 937.44609 0.00000 370.29047 279.33936 DYNA EXTERN> -1838.84530 -3647.70749 0.00000 -2553.60023 0.00000 DYNA PRESS> 0.00000 -1622.65413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1107400 2214.80000 -3770.13277 2021.78373 -5791.91649 296.31800 DYNA PROP> 21.19256 -3757.40430 2079.03639 12.72847 2433.98120 DYNA INTERN> 661.16061 937.44609 0.00000 370.29047 279.33936 DYNA EXTERN> -1838.84530 -3647.70749 0.00000 -2553.60023 0.00000 DYNA PRESS> 0.00000 -1622.65413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107400 UPDECI: Nonbond update at step 1107420 UPDECI: Nonbond update at step 1107440 UPDECI: Nonbond update at step 1107460 UPDECI: Nonbond update at step 1107480 DYNA> 1107500 2215.00000 -3768.57835 2050.05194 -5818.63029 300.46106 DYNA PROP> 21.27249 -3749.89840 2108.64689 18.67995 995.06806 DYNA INTERN> 648.70310 955.92393 0.00000 357.10519 305.78112 DYNA EXTERN> -1845.09298 -3680.63099 0.00000 -2560.41965 0.00000 DYNA PRESS> 0.00000 -663.37870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107500 UPDECI: Nonbond update at step 1107520 UPDECI: Nonbond update at step 1107540 UPDECI: Nonbond update at step 1107560 UPDECI: Nonbond update at step 1107580 DYNA> 1107600 2215.20000 -3769.10947 1993.69955 -5762.80902 292.20191 DYNA PROP> 21.31173 -3750.62756 2052.37209 18.48191 1980.75151 DYNA INTERN> 648.06416 984.66586 0.00000 366.51830 310.43690 DYNA EXTERN> -1823.57321 -3680.65964 0.00000 -2568.26140 0.00000 DYNA PRESS> 0.00000 -1320.50101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1107600 2215.20000 -3769.10947 1993.69955 -5762.80902 292.20191 DYNA PROP> 21.31173 -3754.14997 2052.37209 14.95950 1980.75151 DYNA INTERN> 648.06416 984.66586 0.00000 366.51830 310.43690 DYNA EXTERN> -1823.57321 -3680.65964 0.00000 -2568.26140 0.00000 DYNA PRESS> 0.00000 -1320.50101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107600 UPDECI: Nonbond update at step 1107620 UPDECI: Nonbond update at step 1107640 UPDECI: Nonbond update at step 1107660 UPDECI: Nonbond update at step 1107680 DYNA> 1107700 2215.40000 -3770.63129 2041.16120 -5811.79249 299.15801 DYNA PROP> 21.35076 -3750.71672 2099.28175 19.91457 3269.19815 DYNA INTERN> 694.25556 892.52541 0.00000 383.61946 322.76531 DYNA EXTERN> -1840.90785 -3702.66456 0.00000 -2561.38582 0.00000 DYNA PRESS> 0.00000 -2179.46543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107700 UPDECI: Nonbond update at step 1107720 UPDECI: Nonbond update at step 1107740 UPDECI: Nonbond update at step 1107760 UPDECI: Nonbond update at step 1107780 DYNA> 1107800 2215.60000 -3770.19868 2019.50273 -5789.70141 295.98369 DYNA PROP> 21.47055 -3750.25122 2077.65598 19.94746 3029.04073 DYNA INTERN> 706.09816 920.35276 0.00000 403.24245 293.09322 DYNA EXTERN> -1878.27672 -3660.45578 0.00000 -2573.75550 0.00000 DYNA PRESS> 0.00000 -2019.36049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1107800 2215.60000 -3770.19868 2019.50273 -5789.70141 295.98369 DYNA PROP> 21.47055 -3753.40061 2077.65598 16.79807 3029.04073 DYNA INTERN> 706.09816 920.35276 0.00000 403.24245 293.09322 DYNA EXTERN> -1878.27672 -3660.45578 0.00000 -2573.75550 0.00000 DYNA PRESS> 0.00000 -2019.36049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107800 UPDECI: Nonbond update at step 1107820 UPDECI: Nonbond update at step 1107840 UPDECI: Nonbond update at step 1107860 UPDECI: Nonbond update at step 1107880 DYNA> 1107900 2215.80000 -3769.86763 2043.19098 -5813.05861 299.45550 DYNA PROP> 21.23136 -3750.05213 2101.27492 19.81550 2593.24200 DYNA INTERN> 661.86692 923.57094 0.00000 399.58450 290.65437 DYNA EXTERN> -1822.58047 -3701.17542 0.00000 -2564.97945 0.00000 DYNA PRESS> 0.00000 -1728.82800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1107900 UPDECI: Nonbond update at step 1107920 UPDECI: Nonbond update at step 1107940 UPDECI: Nonbond update at step 1107960 UPDECI: Nonbond update at step 1107980 DYNA> 1108000 2216.00000 -3771.30072 2061.13429 -5832.43501 302.08532 DYNA PROP> 20.78194 -3749.86090 2117.59641 21.43981 1735.43021 DYNA INTERN> 659.70981 964.11271 0.00000 372.62468 294.32007 DYNA EXTERN> -1839.52562 -3724.47203 0.00000 -2559.20462 0.00000 DYNA PRESS> 0.00000 -1156.95347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2216.00000 -3769.47642 2035.55482 -5805.03124 298.33633 AVER PROP> 21.29906 -3750.01527 2093.93516 19.46115 2094.76798 AVER INTERN> 668.74799 936.26872 0.00000 373.18571 303.42971 AVER EXTERN> -1834.18096 -3690.41996 0.00000 -2562.06245 0.00000 AVER PRESS> 0.00000 -1396.51199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2216.00000 1.15062 24.49109 25.05790 3.58948 FLUC PROP> 0.20516 0.56015 23.90011 1.10193 848.20916 FLUC INTERN> 18.40943 19.92590 0.00000 15.70730 12.03443 FLUC EXTERN> 19.11320 19.25260 0.00000 6.52849 0.00000 FLUC PRESS> 0.00000 565.47277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.78246826E-04 -2.78246826E-04 E AT STEP 0 : -3749.8760 -3749.8760 CORR. COEFFICIENT : -0.14339591 -0.14339591 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1108000 2216.00000 -3771.30072 2061.13429 -5832.43501 302.08532 DYNA PROP> 20.78194 -3753.43434 2117.59641 17.86638 1735.43021 DYNA INTERN> 659.70981 964.11271 0.00000 372.62468 294.32007 DYNA EXTERN> -1839.52562 -3724.47203 0.00000 -2559.20462 0.00000 DYNA PRESS> 0.00000 -1156.95347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108000 UPDECI: Nonbond update at step 1108020 UPDECI: Nonbond update at step 1108040 UPDECI: Nonbond update at step 1108060 UPDECI: Nonbond update at step 1108080 DYNA> 1108100 2216.20000 -3771.44649 2078.72929 -5850.17578 304.66409 DYNA PROP> 20.67019 -3749.10895 2133.92658 22.33755 1775.93242 DYNA INTERN> 649.77776 929.11636 0.00000 369.37439 302.96230 DYNA EXTERN> -1836.44797 -3704.89023 0.00000 -2560.06839 0.00000 DYNA PRESS> 0.00000 -1183.95494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108100 UPDECI: Nonbond update at step 1108120 UPDECI: Nonbond update at step 1108140 UPDECI: Nonbond update at step 1108160 UPDECI: Nonbond update at step 1108180 DYNA> 1108200 2216.40000 -3769.07438 2063.67732 -5832.75170 302.45804 DYNA PROP> 21.11422 -3748.41084 2120.13970 20.66354 1594.52333 DYNA INTERN> 637.21521 916.22304 0.00000 372.53133 316.95579 DYNA EXTERN> -1829.00214 -3690.32432 0.00000 -2556.35061 0.00000 DYNA PRESS> 0.00000 -1063.01555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1108200 2216.40000 -3769.07438 2063.67732 -5832.75170 302.45804 DYNA PROP> 21.11422 -3747.20897 2120.13970 21.86541 1594.52333 DYNA INTERN> 637.21521 916.22304 0.00000 372.53133 316.95579 DYNA EXTERN> -1829.00214 -3690.32432 0.00000 -2556.35061 0.00000 DYNA PRESS> 0.00000 -1063.01555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108200 UPDECI: Nonbond update at step 1108220 UPDECI: Nonbond update at step 1108240 UPDECI: Nonbond update at step 1108260 UPDECI: Nonbond update at step 1108280 DYNA> 1108300 2216.60000 -3766.74041 2029.22571 -5795.96611 297.40872 DYNA PROP> 21.43266 -3748.35503 2088.04837 18.38538 2883.02722 DYNA INTERN> 703.75856 931.86014 0.00000 370.54030 292.56593 DYNA EXTERN> -1790.42634 -3742.04673 0.00000 -2562.21797 0.00000 DYNA PRESS> 0.00000 -1922.01815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108300 UPDECI: Nonbond update at step 1108320 UPDECI: Nonbond update at step 1108340 UPDECI: Nonbond update at step 1108360 UPDECI: Nonbond update at step 1108380 DYNA> 1108400 2216.80000 -3769.34999 2065.71891 -5835.06890 302.75726 DYNA PROP> 20.70834 -3748.06902 2121.77996 21.28098 1354.81404 DYNA INTERN> 641.22818 943.27887 0.00000 362.84425 292.53678 DYNA EXTERN> -1819.04624 -3694.99880 0.00000 -2560.91195 0.00000 DYNA PRESS> 0.00000 -903.20936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1108400 2216.80000 -3769.34999 2065.71891 -5835.06890 302.75726 DYNA PROP> 20.70834 -3752.88779 2121.77996 16.46220 1354.81404 DYNA INTERN> 641.22818 943.27887 0.00000 362.84425 292.53678 DYNA EXTERN> -1819.04624 -3694.99880 0.00000 -2560.91195 0.00000 DYNA PRESS> 0.00000 -903.20936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108400 UPDECI: Nonbond update at step 1108420 UPDECI: Nonbond update at step 1108440 UPDECI: Nonbond update at step 1108460 UPDECI: Nonbond update at step 1108480 DYNA> 1108500 2217.00000 -3766.87392 2029.00535 -5795.87928 297.37642 DYNA PROP> 21.29224 -3748.81537 2087.88727 18.05855 3778.28964 DYNA INTERN> 678.93804 928.30298 0.00000 394.51175 304.26674 DYNA EXTERN> -1827.55835 -3710.02744 0.00000 -2564.31300 0.00000 DYNA PRESS> 0.00000 -2518.85976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108500 UPDECI: Nonbond update at step 1108520 UPDECI: Nonbond update at step 1108540 UPDECI: Nonbond update at step 1108560 UPDECI: Nonbond update at step 1108580 DYNA> 1108600 2217.20000 -3768.15917 2055.69263 -5823.85180 301.28778 DYNA PROP> 21.08863 -3747.95748 2112.62318 20.20169 2960.18610 DYNA INTERN> 659.83868 909.82138 0.00000 402.45862 310.93038 DYNA EXTERN> -1827.88499 -3732.03206 0.00000 -2546.98381 0.00000 DYNA PRESS> 0.00000 -1973.45740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1108600 2217.20000 -3768.15917 2055.69263 -5823.85180 301.28778 DYNA PROP> 21.08863 -3751.68612 2112.62318 16.47304 2960.18610 DYNA INTERN> 659.83868 909.82138 0.00000 402.45862 310.93038 DYNA EXTERN> -1827.88499 -3732.03206 0.00000 -2546.98381 0.00000 DYNA PRESS> 0.00000 -1973.45740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108600 UPDECI: Nonbond update at step 1108620 UPDECI: Nonbond update at step 1108640 UPDECI: Nonbond update at step 1108660 UPDECI: Nonbond update at step 1108680 DYNA> 1108700 2217.40000 -3764.81674 2019.27196 -5784.08871 295.94987 DYNA PROP> 21.72961 -3747.56529 2079.68875 17.25145 1147.97298 DYNA INTERN> 707.09255 932.14266 0.00000 371.76150 292.08878 DYNA EXTERN> -1850.40643 -3700.04821 0.00000 -2536.71956 0.00000 DYNA PRESS> 0.00000 -765.31532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108700 UPDECI: Nonbond update at step 1108720 UPDECI: Nonbond update at step 1108740 UPDECI: Nonbond update at step 1108760 UPDECI: Nonbond update at step 1108780 DYNA> 1108800 2217.60000 -3767.21378 2036.11030 -5803.32408 298.41774 DYNA PROP> 21.14851 -3746.86202 2093.67542 20.35176 1584.88889 DYNA INTERN> 676.55753 944.93981 0.00000 365.12047 305.71501 DYNA EXTERN> -1813.42350 -3736.52720 0.00000 -2545.70620 0.00000 DYNA PRESS> 0.00000 -1056.59259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1108800 2217.60000 -3767.21378 2036.11030 -5803.32408 298.41774 DYNA PROP> 21.14851 -3750.88585 2093.67542 16.32793 1584.88889 DYNA INTERN> 676.55753 944.93981 0.00000 365.12047 305.71501 DYNA EXTERN> -1813.42350 -3736.52720 0.00000 -2545.70620 0.00000 DYNA PRESS> 0.00000 -1056.59259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108800 UPDECI: Nonbond update at step 1108820 UPDECI: Nonbond update at step 1108840 UPDECI: Nonbond update at step 1108860 UPDECI: Nonbond update at step 1108880 DYNA> 1108900 2217.80000 -3766.28976 2055.99384 -5822.28360 301.33192 DYNA PROP> 21.16706 -3747.11158 2114.18980 19.17819 2125.66761 DYNA INTERN> 661.94962 962.62717 0.00000 354.15136 299.91474 DYNA EXTERN> -1839.42427 -3706.55482 0.00000 -2554.94742 0.00000 DYNA PRESS> 0.00000 -1417.11174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1108900 UPDECI: Nonbond update at step 1108920 UPDECI: Nonbond update at step 1108940 UPDECI: Nonbond update at step 1108960 UPDECI: Nonbond update at step 1108980 DYNA> 1109000 2218.00000 -3768.44389 2047.01183 -5815.45572 300.01550 DYNA PROP> 21.22602 -3748.06597 2104.23016 20.37792 2700.10608 DYNA INTERN> 685.55290 922.50547 0.00000 379.34974 315.44838 DYNA EXTERN> -1865.15487 -3699.96488 0.00000 -2553.19246 0.00000 DYNA PRESS> 0.00000 -1800.07072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2218.00000 -3767.43870 2043.58546 -5811.02416 299.51332 AVER PROP> 21.16986 -3748.10291 2101.59144 19.33579 2122.87628 AVER INTERN> 668.06251 944.29584 0.00000 371.06830 304.48515 AVER EXTERN> -1833.67795 -3710.86245 0.00000 -2554.39556 0.00000 AVER PRESS> 0.00000 -1415.25085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2218.00000 1.39211 23.97730 24.71038 3.51418 FLUC PROP> 0.23332 0.83290 23.30641 1.22887 598.16839 FLUC INTERN> 17.93698 23.13785 0.00000 11.80372 12.05839 FLUC EXTERN> 19.63213 19.03608 0.00000 7.74576 0.00000 FLUC PRESS> 0.00000 398.77892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.43449758E-03 2.43449758E-03 E AT STEP 0 : -3749.3214 -3749.3214 CORR. COEFFICIENT : 0.84376926 0.84376926 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1109000 2218.00000 -3768.44389 2047.01183 -5815.45572 300.01550 DYNA PROP> 21.22602 -3745.32790 2104.23016 23.11599 2700.10608 DYNA INTERN> 685.55290 922.50547 0.00000 379.34974 315.44838 DYNA EXTERN> -1865.15487 -3699.96488 0.00000 -2553.19246 0.00000 DYNA PRESS> 0.00000 -1800.07072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109000 UPDECI: Nonbond update at step 1109020 UPDECI: Nonbond update at step 1109040 UPDECI: Nonbond update at step 1109060 UPDECI: Nonbond update at step 1109080 DYNA> 1109100 2218.20000 -3765.63578 2027.78042 -5793.41620 297.19689 DYNA PROP> 21.49104 -3747.85704 2087.16034 17.77874 1753.61160 DYNA INTERN> 697.95627 972.91970 0.00000 381.41161 298.18899 DYNA EXTERN> -1887.53572 -3716.61698 0.00000 -2539.74008 0.00000 DYNA PRESS> 0.00000 -1169.07440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109100 UPDECI: Nonbond update at step 1109120 UPDECI: Nonbond update at step 1109140 UPDECI: Nonbond update at step 1109160 UPDECI: Nonbond update at step 1109180 DYNA> 1109200 2218.40000 -3767.30876 2056.49325 -5823.80201 301.40512 DYNA PROP> 21.54962 -3748.11793 2115.61438 19.19084 1207.67708 DYNA INTERN> 701.90153 914.29022 0.00000 362.46610 296.89223 DYNA EXTERN> -1845.17275 -3707.76162 0.00000 -2546.41772 0.00000 DYNA PRESS> 0.00000 -805.11805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1109200 2218.40000 -3767.30876 2056.49325 -5823.80201 301.40512 DYNA PROP> 21.54962 -3737.57110 2115.61438 29.73766 1207.67708 DYNA INTERN> 701.90153 914.29022 0.00000 362.46610 296.89223 DYNA EXTERN> -1845.17275 -3707.76162 0.00000 -2546.41772 0.00000 DYNA PRESS> 0.00000 -805.11805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109200 UPDECI: Nonbond update at step 1109220 UPDECI: Nonbond update at step 1109240 UPDECI: Nonbond update at step 1109260 UPDECI: Nonbond update at step 1109280 DYNA> 1109300 2218.60000 -3769.59035 2087.13860 -5856.72896 305.89658 DYNA PROP> 21.19775 -3748.87730 2144.96144 20.71305 2190.23655 DYNA INTERN> 667.38577 923.20857 0.00000 337.06805 304.88970 DYNA EXTERN> -1821.25991 -3692.80276 0.00000 -2575.21837 0.00000 DYNA PRESS> 0.00000 -1460.15770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109300 UPDECI: Nonbond update at step 1109320 UPDECI: Nonbond update at step 1109340 UPDECI: Nonbond update at step 1109360 UPDECI: Nonbond update at step 1109380 DYNA> 1109400 2218.80000 -3767.78798 2054.91025 -5822.69823 301.17311 DYNA PROP> 21.50308 -3749.22332 2114.56520 18.56466 3558.02815 DYNA INTERN> 705.43010 962.24589 0.00000 369.91955 303.46939 DYNA EXTERN> -1860.72221 -3713.53351 0.00000 -2589.50744 0.00000 DYNA PRESS> 0.00000 -2372.01876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99283 OLD TEMPERATURE - 301.1731 NEW TEMPERATURE - 296.8695 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755509E-02 54.736228 VELOCITY : 2.92397171E-14 -5.58544496E-14 9.76617612E-05 ANGULAR MOMENTUM : 2.3925428 -9.3648360 4.77545396E-09 KINETIC ENERGY : 1.35152208E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1109400 2218.80000 -3797.15201 2025.54622 -5822.69823 296.86944 DYNA PROP> 21.50308 -3777.27113 2085.19326 19.88088 3554.30924 DYNA INTERN> 705.43010 962.24589 0.00000 369.91955 303.46939 DYNA EXTERN> -1860.72221 -3713.53351 0.00000 -2589.50744 0.00000 DYNA PRESS> 0.00000 -2369.53949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109400 UPDECI: Nonbond update at step 1109420 UPDECI: Nonbond update at step 1109440 UPDECI: Nonbond update at step 1109460 UPDECI: Nonbond update at step 1109480 DYNA> 1109500 2219.00000 -3797.95798 2025.19483 -5823.15281 296.81794 DYNA PROP> 21.32990 -3778.33934 2083.71154 19.61864 2426.49975 DYNA INTERN> 680.19702 930.45706 0.00000 376.72059 307.82218 DYNA EXTERN> -1801.92247 -3743.49103 0.00000 -2572.93616 0.00000 DYNA PRESS> 0.00000 -1617.66650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109500 UPDECI: Nonbond update at step 1109520 UPDECI: Nonbond update at step 1109540 UPDECI: Nonbond update at step 1109560 UPDECI: Nonbond update at step 1109580 DYNA> 1109600 2219.20000 -3796.62116 2045.50783 -5842.12899 299.79507 DYNA PROP> 21.58915 -3778.15455 2105.12312 18.46661 975.54264 DYNA INTERN> 661.94419 927.35553 0.00000 367.73993 291.56371 DYNA EXTERN> -1785.66270 -3753.32677 0.00000 -2551.74287 0.00000 DYNA PRESS> 0.00000 -650.36176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1109600 2219.20000 -3796.62116 2045.50783 -5842.12899 299.79507 DYNA PROP> 21.58915 -3782.22517 2105.12312 14.39599 975.54264 DYNA INTERN> 661.94419 927.35553 0.00000 367.73993 291.56371 DYNA EXTERN> -1785.66270 -3753.32677 0.00000 -2551.74287 0.00000 DYNA PRESS> 0.00000 -650.36176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109600 UPDECI: Nonbond update at step 1109620 UPDECI: Nonbond update at step 1109640 UPDECI: Nonbond update at step 1109660 UPDECI: Nonbond update at step 1109680 DYNA> 1109700 2219.40000 -3797.06396 2031.10512 -5828.16909 297.68417 DYNA PROP> 21.18262 -3777.26282 2089.30246 19.80115 2707.13954 DYNA INTERN> 681.83709 940.11964 0.00000 364.25141 301.46583 DYNA EXTERN> -1830.88003 -3732.97957 0.00000 -2551.98346 0.00000 DYNA PRESS> 0.00000 -1804.75969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109700 UPDECI: Nonbond update at step 1109720 UPDECI: Nonbond update at step 1109740 UPDECI: Nonbond update at step 1109760 UPDECI: Nonbond update at step 1109780 DYNA> 1109800 2219.60000 -3795.93503 2018.69224 -5814.62727 295.86490 DYNA PROP> 21.39997 -3776.67041 2078.05393 19.26462 2877.75404 DYNA INTERN> 686.99485 957.72208 0.00000 352.81947 293.83972 DYNA EXTERN> -1835.19845 -3710.91188 0.00000 -2559.89305 0.00000 DYNA PRESS> 0.00000 -1918.50269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1109800 2219.60000 -3795.93503 2018.69224 -5814.62727 295.86490 DYNA PROP> 21.39997 -3769.73663 2078.05393 26.19840 2877.75404 DYNA INTERN> 686.99485 957.72208 0.00000 352.81947 293.83972 DYNA EXTERN> -1835.19845 -3710.91188 0.00000 -2559.89305 0.00000 DYNA PRESS> 0.00000 -1918.50269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109800 UPDECI: Nonbond update at step 1109820 UPDECI: Nonbond update at step 1109840 UPDECI: Nonbond update at step 1109860 UPDECI: Nonbond update at step 1109880 DYNA> 1109900 2219.80000 -3795.17441 2017.24167 -5812.41608 295.65230 DYNA PROP> 21.46157 -3776.35159 2076.93855 18.82282 1861.83555 DYNA INTERN> 686.67558 938.52609 0.00000 358.39514 317.67749 DYNA EXTERN> -1842.07335 -3715.77584 0.00000 -2555.84119 0.00000 DYNA PRESS> 0.00000 -1241.22370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1109900 UPDECI: Nonbond update at step 1109920 UPDECI: Nonbond update at step 1109940 UPDECI: Nonbond update at step 1109960 UPDECI: Nonbond update at step 1109980 DYNA> 1110000 2220.00000 -3796.25057 1967.39752 -5763.64809 288.34701 DYNA PROP> 21.52688 -3777.55504 2027.42949 18.69553 1039.96035 DYNA INTERN> 665.73003 981.84460 0.00000 372.55493 323.64077 DYNA EXTERN> -1804.35214 -3741.06685 0.00000 -2561.99944 0.00000 DYNA PRESS> 0.00000 -693.30690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2220.00000 -3785.39333 2040.53874 -5825.93207 299.06678 AVER PROP> 21.35603 -3765.85597 2099.15868 19.53736 2103.36238 AVER INTERN> 675.07164 943.69595 0.00000 366.13408 302.75845 AVER EXTERN> -1833.22081 -3720.88384 0.00000 -2559.48754 0.00000 AVER PRESS> 0.00000 -1402.24159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2220.00000 14.46895 27.29137 26.02226 3.99990 FLUC PROP> 0.22479 14.37953 26.67813 1.16244 662.29086 FLUC INTERN> 17.92843 23.23662 0.00000 12.68563 11.40425 FLUC EXTERN> 21.73305 14.59596 0.00000 14.84246 0.00000 FLUC PRESS> 0.00000 441.52724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.16225623E-02 -4.16225623E-02 E AT STEP 0 : -3745.0239 -3745.0239 CORR. COEFFICIENT : -0.83558982 -0.83558982 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1110000 2220.00000 -3796.25057 1967.39752 -5763.64809 288.34701 DYNA PROP> 21.52688 -3775.66978 2027.42949 20.58079 1039.96035 DYNA INTERN> 665.73003 981.84460 0.00000 372.55493 323.64077 DYNA EXTERN> -1804.35214 -3741.06685 0.00000 -2561.99944 0.00000 DYNA PRESS> 0.00000 -693.30690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110000 UPDECI: Nonbond update at step 1110020 UPDECI: Nonbond update at step 1110040 UPDECI: Nonbond update at step 1110060 UPDECI: Nonbond update at step 1110080 DYNA> 1110100 2220.20000 -3798.72943 2053.42138 -5852.15081 300.95490 DYNA PROP> 21.03760 -3778.07438 2111.13277 20.65505 1873.45577 DYNA INTERN> 656.94780 937.87409 0.00000 358.28690 297.86751 DYNA EXTERN> -1820.33425 -3706.86143 0.00000 -2575.93144 0.00000 DYNA PRESS> 0.00000 -1248.97051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110100 UPDECI: Nonbond update at step 1110120 UPDECI: Nonbond update at step 1110140 UPDECI: Nonbond update at step 1110160 UPDECI: Nonbond update at step 1110180 DYNA> 1110200 2220.40000 -3797.97717 2061.89344 -5859.87061 302.19659 DYNA PROP> 21.21043 -3777.16691 2119.93934 20.81027 1522.30020 DYNA INTERN> 657.59067 937.38736 0.00000 379.40563 302.51568 DYNA EXTERN> -1856.71299 -3717.63872 0.00000 -2562.41823 0.00000 DYNA PRESS> 0.00000 -1014.86680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1110200 2220.40000 -3797.97717 2061.89344 -5859.87061 302.19659 DYNA PROP> 21.21043 -3771.48378 2119.93934 26.49339 1522.30020 DYNA INTERN> 657.59067 937.38736 0.00000 379.40563 302.51568 DYNA EXTERN> -1856.71299 -3717.63872 0.00000 -2562.41823 0.00000 DYNA PRESS> 0.00000 -1014.86680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110200 UPDECI: Nonbond update at step 1110220 UPDECI: Nonbond update at step 1110240 UPDECI: Nonbond update at step 1110260 UPDECI: Nonbond update at step 1110280 DYNA> 1110300 2220.60000 -3798.17406 2077.15434 -5875.32840 304.43326 DYNA PROP> 21.16173 -3777.75934 2135.40577 20.41472 2591.57436 DYNA INTERN> 662.92788 928.73339 0.00000 339.89395 288.32847 DYNA EXTERN> -1822.29746 -3715.41451 0.00000 -2557.50011 0.00000 DYNA PRESS> 0.00000 -1727.71624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110300 UPDECI: Nonbond update at step 1110320 UPDECI: Nonbond update at step 1110340 UPDECI: Nonbond update at step 1110360 UPDECI: Nonbond update at step 1110380 DYNA> 1110400 2220.80000 -3795.99639 2029.13068 -5825.12707 297.39479 DYNA PROP> 21.42252 -3777.99801 2088.78056 17.99838 542.06982 DYNA INTERN> 651.51086 978.64449 0.00000 340.22266 291.66241 DYNA EXTERN> -1825.42036 -3694.80916 0.00000 -2566.93797 0.00000 DYNA PRESS> 0.00000 -361.37988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1110400 2220.80000 -3795.99639 2029.13068 -5825.12707 297.39479 DYNA PROP> 21.42252 -3776.08046 2088.78056 19.91593 542.06982 DYNA INTERN> 651.51086 978.64449 0.00000 340.22266 291.66241 DYNA EXTERN> -1825.42036 -3694.80916 0.00000 -2566.93797 0.00000 DYNA PRESS> 0.00000 -361.37988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110400 UPDECI: Nonbond update at step 1110420 UPDECI: Nonbond update at step 1110440 UPDECI: Nonbond update at step 1110460 UPDECI: Nonbond update at step 1110480 DYNA> 1110500 2221.00000 -3797.36133 2037.95446 -5835.31579 298.68803 DYNA PROP> 21.69446 -3778.96151 2097.78913 18.39982 2238.14691 DYNA INTERN> 678.80957 916.40063 0.00000 338.81057 311.75466 DYNA EXTERN> -1813.24867 -3693.79235 0.00000 -2574.05021 0.00000 DYNA PRESS> 0.00000 -1492.09794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110500 UPDECI: Nonbond update at step 1110520 UPDECI: Nonbond update at step 1110540 UPDECI: Nonbond update at step 1110560 UPDECI: Nonbond update at step 1110580 DYNA> 1110600 2221.20000 -3798.63597 2024.69241 -5823.32838 296.74430 DYNA PROP> 21.22772 -3778.36778 2082.84369 20.26820 2262.06541 DYNA INTERN> 655.09537 919.83931 0.00000 352.52759 295.99191 DYNA EXTERN> -1796.16555 -3672.83901 0.00000 -2577.77800 0.00000 DYNA PRESS> 0.00000 -1508.04361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1110600 2221.20000 -3798.63597 2024.69241 -5823.32838 296.74430 DYNA PROP> 21.22772 -3780.48418 2082.84369 18.15179 2262.06541 DYNA INTERN> 655.09537 919.83931 0.00000 352.52759 295.99191 DYNA EXTERN> -1796.16555 -3672.83901 0.00000 -2577.77800 0.00000 DYNA PRESS> 0.00000 -1508.04361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110600 UPDECI: Nonbond update at step 1110620 UPDECI: Nonbond update at step 1110640 UPDECI: Nonbond update at step 1110660 UPDECI: Nonbond update at step 1110680 DYNA> 1110700 2221.40000 -3799.43094 2052.16595 -5851.59689 300.77090 DYNA PROP> 21.29495 -3778.36864 2110.60077 21.06230 896.51480 DYNA INTERN> 668.19551 900.71764 0.00000 354.68019 301.84649 DYNA EXTERN> -1782.53982 -3710.86839 0.00000 -2583.62850 0.00000 DYNA PRESS> 0.00000 -597.67653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110700 UPDECI: Nonbond update at step 1110720 UPDECI: Nonbond update at step 1110740 UPDECI: Nonbond update at step 1110760 UPDECI: Nonbond update at step 1110780 DYNA> 1110800 2221.60000 -3797.67233 2020.20179 -5817.87411 296.08615 DYNA PROP> 21.68343 -3778.52488 2080.66294 19.14744 2642.89216 DYNA INTERN> 713.36528 924.39822 0.00000 352.28305 296.37780 DYNA EXTERN> -1794.29371 -3713.06931 0.00000 -2596.93545 0.00000 DYNA PRESS> 0.00000 -1761.92811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1110800 2221.60000 -3797.67233 2020.20179 -5817.87411 296.08615 DYNA PROP> 21.68343 -3777.99942 2080.66294 19.67291 2642.89216 DYNA INTERN> 713.36528 924.39822 0.00000 352.28305 296.37780 DYNA EXTERN> -1794.29371 -3713.06931 0.00000 -2596.93545 0.00000 DYNA PRESS> 0.00000 -1761.92811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110800 UPDECI: Nonbond update at step 1110820 UPDECI: Nonbond update at step 1110840 UPDECI: Nonbond update at step 1110860 UPDECI: Nonbond update at step 1110880 DYNA> 1110900 2221.80000 -3797.97995 2013.72821 -5811.70816 295.13736 DYNA PROP> 21.52148 -3777.67858 2072.80179 20.30137 2779.26753 DYNA INTERN> 694.52490 906.50703 0.00000 365.63773 306.46596 DYNA EXTERN> -1815.53755 -3678.55875 0.00000 -2590.74746 0.00000 DYNA PRESS> 0.00000 -1852.84502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1110900 UPDECI: Nonbond update at step 1110920 UPDECI: Nonbond update at step 1110940 UPDECI: Nonbond update at step 1110960 UPDECI: Nonbond update at step 1110980 DYNA> 1111000 2222.00000 -3796.07932 2013.20413 -5809.28346 295.06055 DYNA PROP> 21.66728 -3777.03567 2073.80209 19.04365 2414.19891 DYNA INTERN> 684.36631 942.11338 0.00000 355.51523 293.25684 DYNA EXTERN> -1806.87836 -3699.85736 0.00000 -2577.79950 0.00000 DYNA PRESS> 0.00000 -1609.46594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2222.00000 -3797.62111 2022.30748 -5819.92859 296.39476 AVER PROP> 21.43185 -3777.92299 2081.40665 19.69812 2114.85248 AVER INTERN> 671.72591 931.28516 0.00000 362.64761 303.56924 AVER EXTERN> -1816.60481 -3696.11103 0.00000 -2576.44067 0.00000 AVER PRESS> 0.00000 -1409.90165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2222.00000 1.21589 25.48742 26.02365 3.73550 FLUC PROP> 0.22445 0.58369 24.84975 1.20164 801.42234 FLUC INTERN> 17.85295 20.56060 0.00000 12.49952 12.32651 FLUC EXTERN> 18.87615 20.16555 0.00000 12.53892 0.00000 FLUC PRESS> 0.00000 534.28156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.52467966E-04 -3.52467966E-04 E AT STEP 0 : -3777.7466 -3777.7466 CORR. COEFFICIENT : -0.17432055 -0.17432055 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1111000 2222.00000 -3796.07932 2013.20413 -5809.28346 295.06055 DYNA PROP> 21.66728 -3779.37742 2073.80209 16.70190 2414.19891 DYNA INTERN> 684.36631 942.11338 0.00000 355.51523 293.25684 DYNA EXTERN> -1806.87836 -3699.85736 0.00000 -2577.79950 0.00000 DYNA PRESS> 0.00000 -1609.46594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111000 UPDECI: Nonbond update at step 1111020 UPDECI: Nonbond update at step 1111040 UPDECI: Nonbond update at step 1111060 UPDECI: Nonbond update at step 1111080 DYNA> 1111100 2222.20000 -3796.59182 2046.23716 -5842.82898 299.90196 DYNA PROP> 21.54813 -3775.96876 2104.94919 20.62306 2323.86264 DYNA INTERN> 680.21669 905.64724 0.00000 356.99028 308.51196 DYNA EXTERN> -1844.99880 -3691.81280 0.00000 -2557.38355 0.00000 DYNA PRESS> 0.00000 -1549.24176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111100 UPDECI: Nonbond update at step 1111120 UPDECI: Nonbond update at step 1111140 UPDECI: Nonbond update at step 1111160 UPDECI: Nonbond update at step 1111180 DYNA> 1111200 2222.40000 -3794.65344 2008.59416 -5803.24760 294.38490 DYNA PROP> 21.74108 -3776.21062 2069.56640 18.44282 1268.45455 DYNA INTERN> 672.35797 903.55735 0.00000 350.47697 331.43094 DYNA EXTERN> -1797.42452 -3705.26120 0.00000 -2558.38511 0.00000 DYNA PRESS> 0.00000 -845.63636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1111200 2222.40000 -3794.65344 2008.59416 -5803.24760 294.38490 DYNA PROP> 21.74108 -3779.15261 2069.56640 15.50083 1268.45455 DYNA INTERN> 672.35797 903.55735 0.00000 350.47697 331.43094 DYNA EXTERN> -1797.42452 -3705.26120 0.00000 -2558.38511 0.00000 DYNA PRESS> 0.00000 -845.63636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111200 UPDECI: Nonbond update at step 1111220 UPDECI: Nonbond update at step 1111240 UPDECI: Nonbond update at step 1111260 UPDECI: Nonbond update at step 1111280 DYNA> 1111300 2222.60000 -3795.68703 2070.76318 -5866.45020 303.49656 DYNA PROP> 21.70726 -3775.71481 2130.41377 19.97222 1667.83152 DYNA INTERN> 650.76886 956.27865 0.00000 368.94868 289.43694 DYNA EXTERN> -1842.48976 -3733.48650 0.00000 -2555.90708 0.00000 DYNA PRESS> 0.00000 -1111.88768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111300 UPDECI: Nonbond update at step 1111320 UPDECI: Nonbond update at step 1111340 UPDECI: Nonbond update at step 1111360 UPDECI: Nonbond update at step 1111380 DYNA> 1111400 2222.80000 -3796.39503 2082.34386 -5878.73889 305.19385 DYNA PROP> 21.15545 -3775.27187 2141.15710 21.12315 1536.12663 DYNA INTERN> 642.34120 898.23788 0.00000 360.01162 289.49688 DYNA EXTERN> -1833.46246 -3682.53338 0.00000 -2552.83063 0.00000 DYNA PRESS> 0.00000 -1024.08442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1111400 2222.80000 -3796.39503 2082.34386 -5878.73889 305.19385 DYNA PROP> 21.15545 -3779.22348 2141.15710 17.17155 1536.12663 DYNA INTERN> 642.34120 898.23788 0.00000 360.01162 289.49688 DYNA EXTERN> -1833.46246 -3682.53338 0.00000 -2552.83063 0.00000 DYNA PRESS> 0.00000 -1024.08442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111400 UPDECI: Nonbond update at step 1111420 UPDECI: Nonbond update at step 1111440 UPDECI: Nonbond update at step 1111460 UPDECI: Nonbond update at step 1111480 DYNA> 1111500 2223.00000 -3797.44348 2014.47772 -5811.92120 295.24721 DYNA PROP> 21.45057 -3776.45482 2073.71497 20.98866 1779.46951 DYNA INTERN> 679.27334 928.44257 0.00000 374.02722 288.76122 DYNA EXTERN> -1829.89706 -3686.26424 0.00000 -2566.26425 0.00000 DYNA PRESS> 0.00000 -1186.31301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111500 UPDECI: Nonbond update at step 1111520 UPDECI: Nonbond update at step 1111540 UPDECI: Nonbond update at step 1111560 UPDECI: Nonbond update at step 1111580 DYNA> 1111600 2223.20000 -3795.58574 2034.73386 -5830.31960 298.21600 DYNA PROP> 21.70259 -3776.21869 2095.81168 19.36705 2286.70248 DYNA INTERN> 695.67437 926.21596 0.00000 350.15980 317.32666 DYNA EXTERN> -1840.22550 -3718.85787 0.00000 -2560.61302 0.00000 DYNA PRESS> 0.00000 -1524.46832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1111600 2223.20000 -3795.58574 2034.73386 -5830.31960 298.21600 DYNA PROP> 21.70259 -3776.64919 2095.81168 18.93655 2286.70248 DYNA INTERN> 695.67437 926.21596 0.00000 350.15980 317.32666 DYNA EXTERN> -1840.22550 -3718.85787 0.00000 -2560.61302 0.00000 DYNA PRESS> 0.00000 -1524.46832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111600 UPDECI: Nonbond update at step 1111620 UPDECI: Nonbond update at step 1111640 UPDECI: Nonbond update at step 1111660 UPDECI: Nonbond update at step 1111680 DYNA> 1111700 2223.40000 -3796.50642 2021.88440 -5818.39083 296.33276 DYNA PROP> 21.49077 -3776.07968 2081.52289 20.42674 2468.38601 DYNA INTERN> 682.58256 922.72564 0.00000 372.96972 298.02670 DYNA EXTERN> -1848.81308 -3693.39541 0.00000 -2552.48696 0.00000 DYNA PRESS> 0.00000 -1645.59068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111700 UPDECI: Nonbond update at step 1111720 UPDECI: Nonbond update at step 1111740 UPDECI: Nonbond update at step 1111760 UPDECI: Nonbond update at step 1111780 DYNA> 1111800 2223.60000 -3795.00893 2021.35139 -5816.36032 296.25463 DYNA PROP> 21.72249 -3775.15088 2082.29840 19.85805 2959.73265 DYNA INTERN> 689.73576 924.30048 0.00000 367.41954 316.31143 DYNA EXTERN> -1858.58075 -3695.09476 0.00000 -2560.45201 0.00000 DYNA PRESS> 0.00000 -1973.15510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1111800 2223.60000 -3795.00893 2021.35139 -5816.36032 296.25463 DYNA PROP> 21.72249 -3769.34143 2082.29840 25.66750 2959.73265 DYNA INTERN> 689.73576 924.30048 0.00000 367.41954 316.31143 DYNA EXTERN> -1858.58075 -3695.09476 0.00000 -2560.45201 0.00000 DYNA PRESS> 0.00000 -1973.15510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111800 UPDECI: Nonbond update at step 1111820 UPDECI: Nonbond update at step 1111840 UPDECI: Nonbond update at step 1111860 UPDECI: Nonbond update at step 1111880 DYNA> 1111900 2223.80000 -3797.56045 2093.12378 -5890.68423 306.77379 DYNA PROP> 21.02490 -3774.50678 2151.05887 23.05367 3270.28472 DYNA INTERN> 640.81751 970.32778 0.00000 342.88120 287.81165 DYNA EXTERN> -1888.20504 -3686.51368 0.00000 -2557.80366 0.00000 DYNA PRESS> 0.00000 -2180.18981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1111900 UPDECI: Nonbond update at step 1111920 UPDECI: Nonbond update at step 1111940 UPDECI: Nonbond update at step 1111960 UPDECI: Nonbond update at step 1111980 DYNA> 1112000 2224.00000 -3793.91499 2031.00428 -5824.91927 297.66939 DYNA PROP> 21.66527 -3773.96707 2091.43392 19.94792 3298.90413 DYNA INTERN> 706.70513 911.99741 0.00000 356.56978 307.46266 DYNA EXTERN> -1872.96613 -3688.61219 0.00000 -2546.07593 0.00000 DYNA PRESS> 0.00000 -2199.26942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2224.00000 -3795.67593 2034.50730 -5830.18322 298.18280 AVER PROP> 21.56507 -3775.67851 2094.49509 19.99741 2029.70411 AVER INTERN> 677.85572 930.77093 0.00000 357.88241 302.95309 AVER EXTERN> -1839.63019 -3703.45951 0.00000 -2556.55569 0.00000 AVER PRESS> 0.00000 -1353.13607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2224.00000 1.39447 24.42223 25.16027 3.57939 FLUC PROP> 0.24450 0.79002 23.70930 1.31251 771.17341 FLUC INTERN> 17.89783 20.67555 0.00000 12.58262 11.86823 FLUC EXTERN> 18.43948 17.88560 0.00000 8.41851 0.00000 FLUC PRESS> 0.00000 514.11561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07324229E-03 2.07324229E-03 E AT STEP 0 : -3776.7162 -3776.7162 CORR. COEFFICIENT : 0.75756347 0.75756347 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1112000 2224.00000 -3793.91499 2031.00428 -5824.91927 297.66939 DYNA PROP> 21.66527 -3770.82741 2091.43392 23.08759 3298.90413 DYNA INTERN> 706.70513 911.99741 0.00000 356.56978 307.46266 DYNA EXTERN> -1872.96613 -3688.61219 0.00000 -2546.07593 0.00000 DYNA PRESS> 0.00000 -2199.26942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112000 UPDECI: Nonbond update at step 1112020 UPDECI: Nonbond update at step 1112040 UPDECI: Nonbond update at step 1112060 UPDECI: Nonbond update at step 1112080 DYNA> 1112100 2224.20000 -3795.62384 2037.63998 -5833.26382 298.64193 DYNA PROP> 21.58674 -3775.17006 2097.50422 20.45378 2974.16190 DYNA INTERN> 676.61015 887.63158 0.00000 366.37251 317.29712 DYNA EXTERN> -1824.89011 -3700.28506 0.00000 -2556.00000 0.00000 DYNA PRESS> 0.00000 -1982.77460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112100 UPDECI: Nonbond update at step 1112120 UPDECI: Nonbond update at step 1112140 UPDECI: Nonbond update at step 1112160 UPDECI: Nonbond update at step 1112180 DYNA> 1112200 2224.40000 -3794.45984 2017.06670 -5811.52654 295.62666 DYNA PROP> 21.67031 -3775.41272 2077.80447 19.04712 2277.61603 DYNA INTERN> 700.11359 906.70284 0.00000 382.50053 298.41974 DYNA EXTERN> -1862.08966 -3665.82801 0.00000 -2571.34557 0.00000 DYNA PRESS> 0.00000 -1518.41069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1112200 2224.40000 -3794.45984 2017.06670 -5811.52654 295.62666 DYNA PROP> 21.67031 -3771.04941 2077.80447 23.41042 2277.61603 DYNA INTERN> 700.11359 906.70284 0.00000 382.50053 298.41974 DYNA EXTERN> -1862.08966 -3665.82801 0.00000 -2571.34557 0.00000 DYNA PRESS> 0.00000 -1518.41069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112200 UPDECI: Nonbond update at step 1112220 UPDECI: Nonbond update at step 1112240 UPDECI: Nonbond update at step 1112260 UPDECI: Nonbond update at step 1112280 DYNA> 1112300 2224.60000 -3794.09159 2015.59046 -5809.68205 295.41030 DYNA PROP> 21.48814 -3774.75465 2076.36744 19.33694 2166.95455 DYNA INTERN> 670.46938 980.12144 0.00000 356.99089 292.15029 DYNA EXTERN> -1829.40375 -3707.34610 0.00000 -2572.66419 0.00000 DYNA PRESS> 0.00000 -1444.63636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112300 UPDECI: Nonbond update at step 1112320 UPDECI: Nonbond update at step 1112340 UPDECI: Nonbond update at step 1112360 UPDECI: Nonbond update at step 1112380 DYNA> 1112400 2224.80000 -3793.00647 2016.29107 -5809.29755 295.51298 DYNA PROP> 21.81788 -3774.55689 2078.34246 18.44958 1987.55964 DYNA INTERN> 701.14776 927.42989 0.00000 355.27600 306.19153 DYNA EXTERN> -1834.37773 -3691.69171 0.00000 -2573.27328 0.00000 DYNA PRESS> 0.00000 -1325.03976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1112400 2224.80000 -3793.00647 2016.29107 -5809.29755 295.51298 DYNA PROP> 21.81788 -3765.09547 2078.34246 27.91100 1987.55964 DYNA INTERN> 701.14776 927.42989 0.00000 355.27600 306.19153 DYNA EXTERN> -1834.37773 -3691.69171 0.00000 -2573.27328 0.00000 DYNA PRESS> 0.00000 -1325.03976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112400 UPDECI: Nonbond update at step 1112420 UPDECI: Nonbond update at step 1112440 UPDECI: Nonbond update at step 1112460 UPDECI: Nonbond update at step 1112480 DYNA> 1112500 2225.00000 -3793.85524 2036.86174 -5830.71697 298.52787 DYNA PROP> 21.69922 -3774.71193 2097.50329 19.14331 1598.82736 DYNA INTERN> 670.07437 917.90533 0.00000 363.11658 310.61764 DYNA EXTERN> -1818.96780 -3712.92694 0.00000 -2560.53617 0.00000 DYNA PRESS> 0.00000 -1065.88491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112500 UPDECI: Nonbond update at step 1112520 UPDECI: Nonbond update at step 1112540 UPDECI: Nonbond update at step 1112560 UPDECI: Nonbond update at step 1112580 DYNA> 1112600 2225.20000 -3794.84024 2020.74547 -5815.58571 296.16583 DYNA PROP> 21.51866 -3774.18760 2080.28149 20.65263 1848.30299 DYNA INTERN> 669.60282 937.59496 0.00000 357.32172 304.11599 DYNA EXTERN> -1836.51973 -3687.31078 0.00000 -2560.39069 0.00000 DYNA PRESS> 0.00000 -1232.20200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1112600 2225.20000 -3794.84024 2020.74547 -5815.58571 296.16583 DYNA PROP> 21.51866 -3772.40901 2080.28149 22.43123 1848.30299 DYNA INTERN> 669.60282 937.59496 0.00000 357.32172 304.11599 DYNA EXTERN> -1836.51973 -3687.31078 0.00000 -2560.39069 0.00000 DYNA PRESS> 0.00000 -1232.20200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112600 UPDECI: Nonbond update at step 1112620 UPDECI: Nonbond update at step 1112640 UPDECI: Nonbond update at step 1112660 UPDECI: Nonbond update at step 1112680 DYNA> 1112700 2225.40000 -3794.26247 2040.49876 -5834.76124 299.06093 DYNA PROP> 21.43927 -3773.51011 2100.03853 20.75236 2211.41108 DYNA INTERN> 665.57978 933.22775 0.00000 360.24584 302.20659 DYNA EXTERN> -1839.93836 -3703.32237 0.00000 -2552.76048 0.00000 DYNA PRESS> 0.00000 -1474.27405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112700 UPDECI: Nonbond update at step 1112720 UPDECI: Nonbond update at step 1112740 UPDECI: Nonbond update at step 1112760 UPDECI: Nonbond update at step 1112780 DYNA> 1112800 2225.60000 -3792.33913 2022.84771 -5815.18684 296.47394 DYNA PROP> 21.49270 -3772.87496 2082.83735 19.46417 842.62021 DYNA INTERN> 667.56927 948.33888 0.00000 368.73911 296.71180 DYNA EXTERN> -1854.42331 -3689.84966 0.00000 -2552.27294 0.00000 DYNA PRESS> 0.00000 -561.74681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1112800 2225.60000 -3792.33913 2022.84771 -5815.18684 296.47394 DYNA PROP> 21.49270 -3776.77199 2082.83735 15.56714 842.62021 DYNA INTERN> 667.56927 948.33888 0.00000 368.73911 296.71180 DYNA EXTERN> -1854.42331 -3689.84966 0.00000 -2552.27294 0.00000 DYNA PRESS> 0.00000 -561.74681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112800 UPDECI: Nonbond update at step 1112820 UPDECI: Nonbond update at step 1112840 UPDECI: Nonbond update at step 1112860 UPDECI: Nonbond update at step 1112880 DYNA> 1112900 2225.80000 -3791.32785 2018.64029 -5809.96813 295.85729 DYNA PROP> 21.44623 -3772.98905 2079.07501 18.33879 173.48432 DYNA INTERN> 641.39668 953.11814 0.00000 370.28356 311.52584 DYNA EXTERN> -1840.17989 -3695.33029 0.00000 -2550.78218 0.00000 DYNA PRESS> 0.00000 -115.65621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1112900 UPDECI: Nonbond update at step 1112920 UPDECI: Nonbond update at step 1112940 UPDECI: Nonbond update at step 1112960 UPDECI: Nonbond update at step 1112980 DYNA> 1113000 2226.00000 -3791.35397 1980.87816 -5772.23214 290.32277 DYNA PROP> 21.54817 -3773.07407 2041.38215 18.27990 3331.80952 DYNA INTERN> 677.54045 991.13009 0.00000 368.54698 313.09550 DYNA EXTERN> -1865.03609 -3697.38775 0.00000 -2560.12132 0.00000 DYNA PRESS> 0.00000 -2221.20634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2226.00000 -3794.02689 2023.32457 -5817.35146 296.54383 AVER PROP> 21.53370 -3774.03924 2083.29486 19.98765 2113.57826 AVER INTERN> 676.89066 926.92955 0.00000 364.06761 304.84520 AVER EXTERN> -1835.50844 -3695.61544 0.00000 -2558.96060 0.00000 AVER PRESS> 0.00000 -1409.05218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2226.00000 1.51208 24.30449 25.04700 3.56213 FLUC PROP> 0.22603 0.88810 23.57330 1.29219 799.60919 FLUC INTERN> 17.98116 20.86854 0.00000 11.86162 12.11622 FLUC EXTERN> 19.39354 15.88350 0.00000 9.19530 0.00000 FLUC PRESS> 0.00000 533.07280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.57398883E-03 2.57398883E-03 E AT STEP 0 : -3775.3275 -3775.3275 CORR. COEFFICIENT : 0.83667025 0.83667025 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1113000 2226.00000 -3791.35397 1980.87816 -5772.23214 290.32277 DYNA PROP> 21.54817 -3772.95082 2041.38215 18.40315 3331.80952 DYNA INTERN> 677.54045 991.13009 0.00000 368.54698 313.09550 DYNA EXTERN> -1865.03609 -3697.38775 0.00000 -2560.12132 0.00000 DYNA PRESS> 0.00000 -2221.20634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113000 UPDECI: Nonbond update at step 1113020 UPDECI: Nonbond update at step 1113040 UPDECI: Nonbond update at step 1113060 UPDECI: Nonbond update at step 1113080 DYNA> 1113100 2226.20000 -3792.55463 2043.72396 -5836.27859 299.53362 DYNA PROP> 21.67083 -3773.78822 2104.02686 18.76641 2231.37024 DYNA INTERN> 706.00713 932.64276 0.00000 344.72196 286.61796 DYNA EXTERN> -1858.01962 -3677.34021 0.00000 -2570.90856 0.00000 DYNA PRESS> 0.00000 -1487.58016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113100 UPDECI: Nonbond update at step 1113120 UPDECI: Nonbond update at step 1113140 UPDECI: Nonbond update at step 1113160 UPDECI: Nonbond update at step 1113180 DYNA> 1113200 2226.40000 -3795.16612 2049.01061 -5844.17673 300.30844 DYNA PROP> 21.30559 -3773.77974 2107.22509 21.38638 3313.00505 DYNA INTERN> 674.45625 942.93304 0.00000 352.06918 301.74826 DYNA EXTERN> -1835.60234 -3723.05730 0.00000 -2556.72383 0.00000 DYNA PRESS> 0.00000 -2208.67004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1113200 2226.40000 -3795.16612 2049.01061 -5844.17673 300.30844 DYNA PROP> 21.30559 -3774.59652 2107.22509 20.56960 3313.00505 DYNA INTERN> 674.45625 942.93304 0.00000 352.06918 301.74826 DYNA EXTERN> -1835.60234 -3723.05730 0.00000 -2556.72383 0.00000 DYNA PRESS> 0.00000 -2208.67004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113200 UPDECI: Nonbond update at step 1113220 UPDECI: Nonbond update at step 1113240 UPDECI: Nonbond update at step 1113260 UPDECI: Nonbond update at step 1113280 DYNA> 1113300 2226.60000 -3791.58264 2070.62316 -5862.20580 303.47604 DYNA PROP> 21.45309 -3772.61171 2130.32207 18.97093 1419.90751 DYNA INTERN> 664.48519 891.86981 0.00000 350.81967 320.36279 DYNA EXTERN> -1821.94096 -3740.33129 0.00000 -2527.47101 0.00000 DYNA PRESS> 0.00000 -946.60501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113300 UPDECI: Nonbond update at step 1113320 UPDECI: Nonbond update at step 1113340 UPDECI: Nonbond update at step 1113360 UPDECI: Nonbond update at step 1113380 DYNA> 1113400 2226.80000 -3791.30480 2020.02552 -5811.33033 296.06031 DYNA PROP> 21.48038 -3772.32150 2079.85343 18.98330 207.68084 DYNA INTERN> 685.39415 929.52796 0.00000 369.68556 305.33254 DYNA EXTERN> -1880.33931 -3683.23259 0.00000 -2537.69864 0.00000 DYNA PRESS> 0.00000 -138.45389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1113400 2226.80000 -3791.30480 2020.02552 -5811.33033 296.06031 DYNA PROP> 21.48038 -3766.90133 2079.85343 24.40347 207.68084 DYNA INTERN> 685.39415 929.52796 0.00000 369.68556 305.33254 DYNA EXTERN> -1880.33931 -3683.23259 0.00000 -2537.69864 0.00000 DYNA PRESS> 0.00000 -138.45389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113400 UPDECI: Nonbond update at step 1113420 UPDECI: Nonbond update at step 1113440 UPDECI: Nonbond update at step 1113460 UPDECI: Nonbond update at step 1113480 DYNA> 1113500 2227.00000 -3792.32141 2051.75616 -5844.07758 300.71084 DYNA PROP> 21.51500 -3772.91759 2110.64197 19.40382 2138.40356 DYNA INTERN> 693.43269 904.61757 0.00000 360.12237 284.67026 DYNA EXTERN> -1822.96882 -3723.05679 0.00000 -2540.89487 0.00000 DYNA PRESS> 0.00000 -1425.60237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113500 UPDECI: Nonbond update at step 1113520 UPDECI: Nonbond update at step 1113540 UPDECI: Nonbond update at step 1113560 UPDECI: Nonbond update at step 1113580 DYNA> 1113600 2227.20000 -3793.42527 2049.16579 -5842.59106 300.33119 DYNA PROP> 21.19528 -3772.90603 2107.52144 20.51924 2293.22741 DYNA INTERN> 657.67145 958.97185 0.00000 352.47686 287.54118 DYNA EXTERN> -1844.74320 -3702.36436 0.00000 -2552.14484 0.00000 DYNA PRESS> 0.00000 -1528.81827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1113600 2227.20000 -3793.42527 2049.16579 -5842.59106 300.33119 DYNA PROP> 21.19528 -3771.26564 2107.52144 22.15963 2293.22741 DYNA INTERN> 657.67145 958.97185 0.00000 352.47686 287.54118 DYNA EXTERN> -1844.74320 -3702.36436 0.00000 -2552.14484 0.00000 DYNA PRESS> 0.00000 -1528.81827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113600 UPDECI: Nonbond update at step 1113620 UPDECI: Nonbond update at step 1113640 UPDECI: Nonbond update at step 1113660 UPDECI: Nonbond update at step 1113680 DYNA> 1113700 2227.40000 -3792.62176 2042.34470 -5834.96646 299.33147 DYNA PROP> 21.39039 -3773.17225 2101.72559 19.44951 2581.97276 DYNA INTERN> 670.93430 918.51228 0.00000 356.66564 294.80597 DYNA EXTERN> -1826.89551 -3682.64278 0.00000 -2566.34636 0.00000 DYNA PRESS> 0.00000 -1721.31517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113700 UPDECI: Nonbond update at step 1113720 UPDECI: Nonbond update at step 1113740 UPDECI: Nonbond update at step 1113760 UPDECI: Nonbond update at step 1113780 DYNA> 1113800 2227.60000 -3792.43201 1984.84151 -5777.27352 290.90365 DYNA PROP> 21.45341 -3772.72508 2044.06073 19.70693 2031.11464 DYNA INTERN> 682.81915 955.07047 0.00000 352.59093 303.88166 DYNA EXTERN> -1815.45841 -3705.91470 0.00000 -2550.26263 0.00000 DYNA PRESS> 0.00000 -1354.07643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1113800 2227.60000 -3792.43201 1984.84151 -5777.27352 290.90365 DYNA PROP> 21.45341 -3776.00362 2044.06073 16.42839 2031.11464 DYNA INTERN> 682.81915 955.07047 0.00000 352.59093 303.88166 DYNA EXTERN> -1815.45841 -3705.91470 0.00000 -2550.26263 0.00000 DYNA PRESS> 0.00000 -1354.07643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113800 UPDECI: Nonbond update at step 1113820 UPDECI: Nonbond update at step 1113840 UPDECI: Nonbond update at step 1113860 UPDECI: Nonbond update at step 1113880 DYNA> 1113900 2227.80000 -3789.28873 1980.24898 -5769.53771 290.23056 DYNA PROP> 21.66784 -3772.01584 2041.68118 17.27289 1503.44627 DYNA INTERN> 679.31495 949.79485 0.00000 383.49483 306.26757 DYNA EXTERN> -1823.54265 -3721.41611 0.00000 -2543.45115 0.00000 DYNA PRESS> 0.00000 -1002.29751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1113900 UPDECI: Nonbond update at step 1113920 UPDECI: Nonbond update at step 1113940 UPDECI: Nonbond update at step 1113960 UPDECI: Nonbond update at step 1113980 DYNA> 1114000 2228.00000 -3787.69379 2001.10683 -5788.80062 293.28754 DYNA PROP> 21.98208 -3771.63715 2063.22491 16.05663 2346.11359 DYNA INTERN> 698.99107 926.90058 0.00000 372.80523 293.41251 DYNA EXTERN> -1839.02079 -3700.03685 0.00000 -2541.85236 0.00000 DYNA PRESS> 0.00000 -1564.07573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2228.00000 -3792.55607 2035.99809 -5828.55415 298.40129 AVER PROP> 21.36271 -3772.84418 2095.13901 19.71189 2097.66617 AVER INTERN> 668.81756 934.12407 0.00000 364.31406 306.60573 AVER EXTERN> -1843.56476 -3708.07953 0.00000 -2550.77129 0.00000 AVER PRESS> 0.00000 -1398.44411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2228.00000 1.32684 25.10050 25.71491 3.67880 FLUC PROP> 0.21925 0.71840 24.43003 1.17823 722.40271 FLUC INTERN> 17.19956 20.27682 0.00000 10.87629 11.40246 FLUC EXTERN> 18.89361 19.50126 0.00000 11.41867 0.00000 FLUC PRESS> 0.00000 481.60181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.79506891E-03 1.79506891E-03 E AT STEP 0 : -3773.7426 -3773.7426 CORR. COEFFICIENT : 0.72131079 0.72131079 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1114000 2228.00000 -3787.69379 2001.10683 -5788.80062 293.28754 DYNA PROP> 21.98208 -3768.73559 2063.22491 18.95820 2346.11359 DYNA INTERN> 698.99107 926.90058 0.00000 372.80523 293.41251 DYNA EXTERN> -1839.02079 -3700.03685 0.00000 -2541.85236 0.00000 DYNA PRESS> 0.00000 -1564.07573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114000 UPDECI: Nonbond update at step 1114020 UPDECI: Nonbond update at step 1114040 UPDECI: Nonbond update at step 1114060 UPDECI: Nonbond update at step 1114080 DYNA> 1114100 2228.20000 -3790.97333 2065.96158 -5856.93492 302.79282 DYNA PROP> 21.40326 -3770.77501 2124.92765 20.19832 2361.40288 DYNA INTERN> 672.70263 916.74735 0.00000 375.80825 301.76818 DYNA EXTERN> -1863.40884 -3722.96038 0.00000 -2537.59211 0.00000 DYNA PRESS> 0.00000 -1574.26859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114100 UPDECI: Nonbond update at step 1114120 UPDECI: Nonbond update at step 1114140 UPDECI: Nonbond update at step 1114160 UPDECI: Nonbond update at step 1114180 DYNA> 1114200 2228.40000 -3790.95327 2055.00104 -5845.95431 301.18642 DYNA PROP> 21.22571 -3770.17215 2112.93756 20.78112 2387.26438 DYNA INTERN> 681.23122 928.16936 0.00000 352.33204 297.08130 DYNA EXTERN> -1856.99611 -3715.08572 0.00000 -2532.68641 0.00000 DYNA PRESS> 0.00000 -1591.50959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1114200 2228.40000 -3790.95327 2055.00104 -5845.95431 301.18642 DYNA PROP> 21.22571 -3772.07083 2112.93756 18.88244 2387.26438 DYNA INTERN> 681.23122 928.16936 0.00000 352.33204 297.08130 DYNA EXTERN> -1856.99611 -3715.08572 0.00000 -2532.68641 0.00000 DYNA PRESS> 0.00000 -1591.50959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114200 UPDECI: Nonbond update at step 1114220 UPDECI: Nonbond update at step 1114240 UPDECI: Nonbond update at step 1114260 UPDECI: Nonbond update at step 1114280 DYNA> 1114300 2228.60000 -3791.31430 2053.78054 -5845.09484 301.00754 DYNA PROP> 21.10722 -3770.51447 2111.75567 20.79982 72.33280 DYNA INTERN> 652.71618 901.70947 0.00000 385.84047 311.92982 DYNA EXTERN> -1822.64480 -3752.58690 0.00000 -2522.05909 0.00000 DYNA PRESS> 0.00000 -48.22187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114300 UPDECI: Nonbond update at step 1114320 UPDECI: Nonbond update at step 1114340 UPDECI: Nonbond update at step 1114360 UPDECI: Nonbond update at step 1114380 DYNA> 1114400 2228.80000 -3789.09444 1999.26596 -5788.36040 293.01774 DYNA PROP> 21.45638 -3771.03353 2059.07937 18.06092 1010.13209 DYNA INTERN> 670.48166 976.35826 0.00000 358.13256 306.43612 DYNA EXTERN> -1831.69442 -3738.08858 0.00000 -2529.98600 0.00000 DYNA PRESS> 0.00000 -673.42140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1114400 2228.80000 -3789.09444 1999.26596 -5788.36040 293.01774 DYNA PROP> 21.45638 -3769.25278 2059.07937 19.84167 1010.13209 DYNA INTERN> 670.48166 976.35826 0.00000 358.13256 306.43612 DYNA EXTERN> -1831.69442 -3738.08858 0.00000 -2529.98600 0.00000 DYNA PRESS> 0.00000 -673.42140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114400 UPDECI: Nonbond update at step 1114420 UPDECI: Nonbond update at step 1114440 UPDECI: Nonbond update at step 1114460 UPDECI: Nonbond update at step 1114480 DYNA> 1114500 2229.00000 -3790.66602 2006.73491 -5797.40092 294.11240 DYNA PROP> 21.29505 -3771.74584 2065.94986 18.92018 1766.02430 DYNA INTERN> 655.64299 919.82000 0.00000 377.10172 313.04069 DYNA EXTERN> -1801.09864 -3707.26331 0.00000 -2554.64437 0.00000 DYNA PRESS> 0.00000 -1177.34953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114500 UPDECI: Nonbond update at step 1114520 UPDECI: Nonbond update at step 1114540 UPDECI: Nonbond update at step 1114560 UPDECI: Nonbond update at step 1114580 DYNA> 1114600 2229.20000 -3793.76807 2024.55470 -5818.32277 296.72412 DYNA PROP> 20.96716 -3773.08382 2081.75225 20.68425 2619.24922 DYNA INTERN> 660.60895 966.23039 0.00000 371.73860 299.45192 DYNA EXTERN> -1860.26596 -3674.38207 0.00000 -2581.70460 0.00000 DYNA PRESS> 0.00000 -1746.16615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1114600 2229.20000 -3793.76807 2024.55470 -5818.32277 296.72412 DYNA PROP> 20.96716 -3778.06273 2081.75225 15.70534 2619.24922 DYNA INTERN> 660.60895 966.23039 0.00000 371.73860 299.45192 DYNA EXTERN> -1860.26596 -3674.38207 0.00000 -2581.70460 0.00000 DYNA PRESS> 0.00000 -1746.16615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114600 UPDECI: Nonbond update at step 1114620 UPDECI: Nonbond update at step 1114640 UPDECI: Nonbond update at step 1114660 UPDECI: Nonbond update at step 1114680 DYNA> 1114700 2229.40000 -3793.27919 2023.17004 -5816.44922 296.52118 DYNA PROP> 21.15923 -3772.46681 2080.68677 20.81237 2987.77047 DYNA INTERN> 678.37358 924.38445 0.00000 377.60154 301.80765 DYNA EXTERN> -1842.56218 -3665.77880 0.00000 -2590.27547 0.00000 DYNA PRESS> 0.00000 -1991.84698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114700 UPDECI: Nonbond update at step 1114720 UPDECI: Nonbond update at step 1114740 UPDECI: Nonbond update at step 1114760 UPDECI: Nonbond update at step 1114780 DYNA> 1114800 2229.60000 -3791.30151 2037.99252 -5829.29403 298.69360 DYNA PROP> 21.28285 -3771.64820 2096.36166 19.65332 2094.03516 DYNA INTERN> 666.77460 933.84115 0.00000 352.38403 287.36821 DYNA EXTERN> -1806.95436 -3696.14754 0.00000 -2566.56012 0.00000 DYNA PRESS> 0.00000 -1396.02344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1114800 2229.60000 -3791.30151 2037.99252 -5829.29403 298.69360 DYNA PROP> 21.28285 -3768.95970 2096.36166 22.34181 2094.03516 DYNA INTERN> 666.77460 933.84115 0.00000 352.38403 287.36821 DYNA EXTERN> -1806.95436 -3696.14754 0.00000 -2566.56012 0.00000 DYNA PRESS> 0.00000 -1396.02344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114800 UPDECI: Nonbond update at step 1114820 UPDECI: Nonbond update at step 1114840 UPDECI: Nonbond update at step 1114860 UPDECI: Nonbond update at step 1114880 DYNA> 1114900 2229.80000 -3790.36300 1994.78225 -5785.14524 292.36059 DYNA PROP> 21.47545 -3771.12694 2053.87007 19.23605 1564.25117 DYNA INTERN> 695.44230 911.01403 0.00000 361.67242 299.90550 DYNA EXTERN> -1819.07731 -3682.27475 0.00000 -2551.82744 0.00000 DYNA PRESS> 0.00000 -1042.83411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1114900 UPDECI: Nonbond update at step 1114920 UPDECI: Nonbond update at step 1114940 UPDECI: Nonbond update at step 1114960 UPDECI: Nonbond update at step 1114980 DYNA> 1115000 2230.00000 -3791.85506 2038.81899 -5830.67405 298.81473 DYNA PROP> 21.08622 -3770.94760 2096.63338 20.90745 1784.22940 DYNA INTERN> 631.22478 969.29361 0.00000 353.21452 301.89914 DYNA EXTERN> -1822.77337 -3716.55570 0.00000 -2546.97703 0.00000 DYNA PRESS> 0.00000 -1189.48627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2230.00000 -3791.05540 2030.32857 -5821.38397 297.57036 AVER PROP> 21.29048 -3771.46447 2089.08567 19.59093 2113.49750 AVER INTERN> 668.01483 942.41344 0.00000 366.07522 303.81541 AVER EXTERN> -1842.04001 -3706.52518 0.00000 -2553.13768 0.00000 AVER PRESS> 0.00000 -1408.99833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2230.00000 1.53541 27.46225 28.02643 4.02494 FLUC PROP> 0.24253 0.94238 26.81855 1.37209 768.96344 FLUC INTERN> 18.63267 21.00576 0.00000 9.47849 11.21722 FLUC EXTERN> 20.41588 27.95689 0.00000 20.79267 0.00000 FLUC PRESS> 0.00000 512.64230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38766274E-03 -1.38766274E-03 E AT STEP 0 : -3770.7699 -3770.7699 CORR. COEFFICIENT : -0.42507534 -0.42507534 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1115000 2230.00000 -3791.85506 2038.81899 -5830.67405 298.81473 DYNA PROP> 21.08622 -3767.10850 2096.63338 24.74656 1784.22940 DYNA INTERN> 631.22478 969.29361 0.00000 353.21452 301.89914 DYNA EXTERN> -1822.77337 -3716.55570 0.00000 -2546.97703 0.00000 DYNA PRESS> 0.00000 -1189.48627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115000 UPDECI: Nonbond update at step 1115020 UPDECI: Nonbond update at step 1115040 UPDECI: Nonbond update at step 1115060 UPDECI: Nonbond update at step 1115080 DYNA> 1115100 2230.20000 -3790.42373 2023.74371 -5814.16744 296.60526 DYNA PROP> 21.25770 -3770.49148 2082.63901 19.93225 732.05468 DYNA INTERN> 669.83613 973.72431 0.00000 365.55846 299.09534 DYNA EXTERN> -1831.77955 -3759.33378 0.00000 -2531.26834 0.00000 DYNA PRESS> 0.00000 -488.03645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115100 UPDECI: Nonbond update at step 1115120 UPDECI: Nonbond update at step 1115140 UPDECI: Nonbond update at step 1115160 UPDECI: Nonbond update at step 1115180 DYNA> 1115200 2230.40000 -3789.23741 2023.02592 -5812.26333 296.50006 DYNA PROP> 21.48073 -3770.03105 2083.23061 19.20636 2962.90909 DYNA INTERN> 694.07948 944.61077 0.00000 351.76259 277.08033 DYNA EXTERN> -1822.60617 -3717.06102 0.00000 -2540.12931 0.00000 DYNA PRESS> 0.00000 -1975.27273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1115200 2230.40000 -3789.23741 2023.02592 -5812.26333 296.50006 DYNA PROP> 21.48073 -3770.38767 2083.23061 18.84974 2962.90909 DYNA INTERN> 694.07948 944.61077 0.00000 351.76259 277.08033 DYNA EXTERN> -1822.60617 -3717.06102 0.00000 -2540.12931 0.00000 DYNA PRESS> 0.00000 -1975.27273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115200 UPDECI: Nonbond update at step 1115220 UPDECI: Nonbond update at step 1115240 UPDECI: Nonbond update at step 1115260 UPDECI: Nonbond update at step 1115280 DYNA> 1115300 2230.60000 -3789.73867 2043.32588 -5833.06455 299.47528 DYNA PROP> 21.51489 -3769.63784 2102.62461 20.10083 1993.26281 DYNA INTERN> 659.45804 946.93616 0.00000 362.26855 298.83650 DYNA EXTERN> -1872.03043 -3693.35794 0.00000 -2535.17542 0.00000 DYNA PRESS> 0.00000 -1328.84187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115300 UPDECI: Nonbond update at step 1115320 UPDECI: Nonbond update at step 1115340 UPDECI: Nonbond update at step 1115360 UPDECI: Nonbond update at step 1115380 DYNA> 1115400 2230.80000 -3790.73806 2024.55854 -5815.29660 296.72468 DYNA PROP> 21.29867 -3769.87944 2083.25687 20.85862 934.97657 DYNA INTERN> 672.13525 951.01930 0.00000 367.82098 284.34652 DYNA EXTERN> -1869.79566 -3687.57222 0.00000 -2533.25077 0.00000 DYNA PRESS> 0.00000 -623.31772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1115400 2230.80000 -3790.73806 2024.55854 -5815.29660 296.72468 DYNA PROP> 21.29867 -3763.58136 2083.25687 27.15670 934.97657 DYNA INTERN> 672.13525 951.01930 0.00000 367.82098 284.34652 DYNA EXTERN> -1869.79566 -3687.57222 0.00000 -2533.25077 0.00000 DYNA PRESS> 0.00000 -623.31772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115400 UPDECI: Nonbond update at step 1115420 UPDECI: Nonbond update at step 1115440 UPDECI: Nonbond update at step 1115460 UPDECI: Nonbond update at step 1115480 DYNA> 1115500 2231.00000 -3790.47267 2017.09364 -5807.56632 295.63061 DYNA PROP> 21.49200 -3770.48487 2076.88202 19.98780 2945.96399 DYNA INTERN> 682.30575 932.69760 0.00000 361.60717 309.56763 DYNA EXTERN> -1839.02281 -3723.09341 0.00000 -2531.62825 0.00000 DYNA PRESS> 0.00000 -1963.97599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115500 UPDECI: Nonbond update at step 1115520 UPDECI: Nonbond update at step 1115540 UPDECI: Nonbond update at step 1115560 UPDECI: Nonbond update at step 1115580 DYNA> 1115600 2231.20000 -3790.93162 2040.89742 -5831.82904 299.11935 DYNA PROP> 21.29038 -3770.11876 2099.78939 20.81286 2583.52286 DYNA INTERN> 669.63125 942.21938 0.00000 356.70301 292.17894 DYNA EXTERN> -1831.69001 -3721.10570 0.00000 -2539.76592 0.00000 DYNA PRESS> 0.00000 -1722.34857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1115600 2231.20000 -3790.93162 2040.89742 -5831.82904 299.11935 DYNA PROP> 21.29038 -3769.08804 2099.78939 21.84358 2583.52286 DYNA INTERN> 669.63125 942.21938 0.00000 356.70301 292.17894 DYNA EXTERN> -1831.69001 -3721.10570 0.00000 -2539.76592 0.00000 DYNA PRESS> 0.00000 -1722.34857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115600 UPDECI: Nonbond update at step 1115620 UPDECI: Nonbond update at step 1115640 UPDECI: Nonbond update at step 1115660 UPDECI: Nonbond update at step 1115680 DYNA> 1115700 2231.40000 -3790.35954 2050.93626 -5841.29580 300.59067 DYNA PROP> 21.64817 -3770.68635 2110.91416 19.67319 1106.51842 DYNA INTERN> 700.97055 925.56200 0.00000 351.67886 289.00556 DYNA EXTERN> -1838.69757 -3715.38361 0.00000 -2554.43159 0.00000 DYNA PRESS> 0.00000 -737.67895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115700 UPDECI: Nonbond update at step 1115720 UPDECI: Nonbond update at step 1115740 UPDECI: Nonbond update at step 1115760 UPDECI: Nonbond update at step 1115780 DYNA> 1115800 2231.60000 -3789.02963 1988.54258 -5777.57221 291.44609 DYNA PROP> 21.60765 -3770.50433 2049.54733 18.52530 2205.00688 DYNA INTERN> 666.76704 968.43394 0.00000 373.32067 299.28417 DYNA EXTERN> -1830.39765 -3705.79861 0.00000 -2549.18178 0.00000 DYNA PRESS> 0.00000 -1470.00459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1115800 2231.60000 -3789.02963 1988.54258 -5777.57221 291.44609 DYNA PROP> 21.60765 -3775.50015 2049.54733 13.52948 2205.00688 DYNA INTERN> 666.76704 968.43394 0.00000 373.32067 299.28417 DYNA EXTERN> -1830.39765 -3705.79861 0.00000 -2549.18178 0.00000 DYNA PRESS> 0.00000 -1470.00459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115800 UPDECI: Nonbond update at step 1115820 UPDECI: Nonbond update at step 1115840 UPDECI: Nonbond update at step 1115860 UPDECI: Nonbond update at step 1115880 DYNA> 1115900 2231.80000 -3791.45746 2043.71022 -5835.16768 299.53161 DYNA PROP> 21.40919 -3770.75304 2103.10491 20.70442 3450.01908 DYNA INTERN> 689.10114 927.07391 0.00000 364.96547 299.07339 DYNA EXTERN> -1841.67245 -3694.33957 0.00000 -2579.36957 0.00000 DYNA PRESS> 0.00000 -2300.01272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1115900 UPDECI: Nonbond update at step 1115920 UPDECI: Nonbond update at step 1115940 UPDECI: Nonbond update at step 1115960 UPDECI: Nonbond update at step 1115980 DYNA> 1116000 2232.00000 -3791.22931 2041.35768 -5832.58699 299.18681 DYNA PROP> 21.30779 -3770.14519 2099.93650 21.08413 2034.42011 DYNA INTERN> 661.49335 934.28974 0.00000 359.84480 309.59841 DYNA EXTERN> -1868.85068 -3643.21243 0.00000 -2585.75019 0.00000 DYNA PRESS> 0.00000 -1356.28007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2232.00000 -3790.14451 2031.64901 -5821.79352 297.76388 AVER PROP> 21.47898 -3770.28706 2091.23051 19.85745 2012.49972 AVER INTERN> 676.94916 939.68330 0.00000 362.91120 296.96386 AVER EXTERN> -1840.92530 -3711.73339 0.00000 -2545.64236 0.00000 AVER PRESS> 0.00000 -1341.66648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2232.00000 1.13798 23.98395 24.65623 3.51515 FLUC PROP> 0.23383 0.42725 23.29108 1.17216 711.67410 FLUC INTERN> 18.73455 19.80731 0.00000 11.76693 12.69278 FLUC EXTERN> 17.06015 22.35814 0.00000 15.56677 0.00000 FLUC PRESS> 0.00000 474.44940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00892249E-04 -1.00892249E-04 E AT STEP 0 : -3770.2366 -3770.2366 CORR. COEFFICIENT : -6.81689730E-02 -6.81689730E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1116000 2232.00000 -3791.22931 2041.35768 -5832.58699 299.18681 DYNA PROP> 21.30779 -3773.98745 2099.93650 17.24186 2034.42011 DYNA INTERN> 661.49335 934.28974 0.00000 359.84480 309.59841 DYNA EXTERN> -1868.85068 -3643.21243 0.00000 -2585.75019 0.00000 DYNA PRESS> 0.00000 -1356.28007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116000 UPDECI: Nonbond update at step 1116020 UPDECI: Nonbond update at step 1116040 UPDECI: Nonbond update at step 1116060 UPDECI: Nonbond update at step 1116080 DYNA> 1116100 2232.20000 -3788.93915 1996.78898 -5785.72813 292.65470 DYNA PROP> 21.82223 -3770.67582 2058.17647 18.26333 1393.68482 DYNA INTERN> 675.65806 951.74871 0.00000 359.68030 295.52921 DYNA EXTERN> -1823.80902 -3666.80081 0.00000 -2577.73458 0.00000 DYNA PRESS> 0.00000 -929.12322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116100 UPDECI: Nonbond update at step 1116120 UPDECI: Nonbond update at step 1116140 UPDECI: Nonbond update at step 1116160 UPDECI: Nonbond update at step 1116180 DYNA> 1116200 2232.40000 -3791.02212 2034.97460 -5825.99672 298.25129 DYNA PROP> 21.39500 -3769.56700 2093.31298 21.45512 2443.59228 DYNA INTERN> 672.43747 945.51226 0.00000 356.46103 285.15195 DYNA EXTERN> -1821.88571 -3690.37594 0.00000 -2573.29779 0.00000 DYNA PRESS> 0.00000 -1629.06152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1116200 2232.40000 -3791.02212 2034.97460 -5825.99672 298.25129 DYNA PROP> 21.39500 -3774.60637 2093.31298 16.41575 2443.59228 DYNA INTERN> 672.43747 945.51226 0.00000 356.46103 285.15195 DYNA EXTERN> -1821.88571 -3690.37594 0.00000 -2573.29779 0.00000 DYNA PRESS> 0.00000 -1629.06152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116200 UPDECI: Nonbond update at step 1116220 UPDECI: Nonbond update at step 1116240 UPDECI: Nonbond update at step 1116260 UPDECI: Nonbond update at step 1116280 DYNA> 1116300 2232.60000 -3788.82744 2006.98610 -5795.81354 294.14922 DYNA PROP> 21.58669 -3769.35253 2066.54631 19.47491 798.32305 DYNA INTERN> 670.16946 945.28390 0.00000 356.86746 313.32567 DYNA EXTERN> -1828.86203 -3694.56315 0.00000 -2558.03486 0.00000 DYNA PRESS> 0.00000 -532.21536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116300 UPDECI: Nonbond update at step 1116320 UPDECI: Nonbond update at step 1116340 UPDECI: Nonbond update at step 1116360 UPDECI: Nonbond update at step 1116380 DYNA> 1116400 2232.80000 -3787.82584 2004.00173 -5791.82758 293.71182 DYNA PROP> 21.68701 -3768.32205 2064.09219 19.50380 2628.67762 DYNA INTERN> 686.14014 956.62231 0.00000 364.53273 301.28361 DYNA EXTERN> -1853.09777 -3688.95452 0.00000 -2558.35407 0.00000 DYNA PRESS> 0.00000 -1752.45175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1116400 2232.80000 -3787.82584 2004.00173 -5791.82758 293.71182 DYNA PROP> 21.68701 -3763.41571 2064.09219 24.41013 2628.67762 DYNA INTERN> 686.14014 956.62231 0.00000 364.53273 301.28361 DYNA EXTERN> -1853.09777 -3688.95452 0.00000 -2558.35407 0.00000 DYNA PRESS> 0.00000 -1752.45175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116400 UPDECI: Nonbond update at step 1116420 UPDECI: Nonbond update at step 1116440 UPDECI: Nonbond update at step 1116460 UPDECI: Nonbond update at step 1116480 DYNA> 1116500 2233.00000 -3785.73438 2011.31222 -5797.04660 294.78327 DYNA PROP> 21.85544 -3767.74641 2072.45392 17.98798 2009.29379 DYNA INTERN> 705.51051 938.84523 0.00000 368.82110 295.89117 DYNA EXTERN> -1845.40000 -3718.69236 0.00000 -2542.02226 0.00000 DYNA PRESS> 0.00000 -1339.52920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116500 UPDECI: Nonbond update at step 1116520 UPDECI: Nonbond update at step 1116540 UPDECI: Nonbond update at step 1116560 UPDECI: Nonbond update at step 1116580 DYNA> 1116600 2233.20000 -3787.53782 2035.42688 -5822.96470 298.31758 DYNA PROP> 21.76430 -3767.99702 2094.89776 19.54080 1959.04592 DYNA INTERN> 715.47804 934.01625 0.00000 338.62638 303.77113 DYNA EXTERN> -1867.73767 -3697.18372 0.00000 -2549.93511 0.00000 DYNA PRESS> 0.00000 -1306.03061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1116600 2233.20000 -3787.53782 2035.42688 -5822.96470 298.31758 DYNA PROP> 21.76430 -3764.78431 2094.89776 22.75351 1959.04592 DYNA INTERN> 715.47804 934.01625 0.00000 338.62638 303.77113 DYNA EXTERN> -1867.73767 -3697.18372 0.00000 -2549.93511 0.00000 DYNA PRESS> 0.00000 -1306.03061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116600 UPDECI: Nonbond update at step 1116620 UPDECI: Nonbond update at step 1116640 UPDECI: Nonbond update at step 1116660 UPDECI: Nonbond update at step 1116680 DYNA> 1116700 2233.40000 -3788.31811 2029.05305 -5817.37116 297.38341 DYNA PROP> 21.38237 -3767.77651 2087.47945 20.54160 1062.53045 DYNA INTERN> 651.88384 931.45439 0.00000 375.10317 297.33082 DYNA EXTERN> -1834.28280 -3695.37123 0.00000 -2543.48934 0.00000 DYNA PRESS> 0.00000 -708.35363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116700 UPDECI: Nonbond update at step 1116720 UPDECI: Nonbond update at step 1116740 UPDECI: Nonbond update at step 1116760 UPDECI: Nonbond update at step 1116780 DYNA> 1116800 2233.60000 -3785.74289 1978.32836 -5764.07125 289.94907 DYNA PROP> 21.70620 -3768.15723 2038.89903 17.58566 1755.04776 DYNA INTERN> 716.90442 951.00981 0.00000 387.74630 300.70896 DYNA EXTERN> -1850.19098 -3724.15605 0.00000 -2546.09371 0.00000 DYNA PRESS> 0.00000 -1170.03184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1116800 2233.60000 -3785.74289 1978.32836 -5764.07125 289.94907 DYNA PROP> 21.70620 -3764.49155 2038.89903 21.25134 1755.04776 DYNA INTERN> 716.90442 951.00981 0.00000 387.74630 300.70896 DYNA EXTERN> -1850.19098 -3724.15605 0.00000 -2546.09371 0.00000 DYNA PRESS> 0.00000 -1170.03184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116800 UPDECI: Nonbond update at step 1116820 UPDECI: Nonbond update at step 1116840 UPDECI: Nonbond update at step 1116860 UPDECI: Nonbond update at step 1116880 DYNA> 1116900 2233.80000 -3787.56853 2025.52392 -5813.09245 296.86617 DYNA PROP> 21.27266 -3767.59131 2082.80179 19.97723 2922.32754 DYNA INTERN> 675.43120 937.53842 0.00000 366.33184 302.82409 DYNA EXTERN> -1850.03070 -3696.73348 0.00000 -2548.45382 0.00000 DYNA PRESS> 0.00000 -1948.21836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1116900 UPDECI: Nonbond update at step 1116920 UPDECI: Nonbond update at step 1116940 UPDECI: Nonbond update at step 1116960 UPDECI: Nonbond update at step 1116980 DYNA> 1117000 2234.00000 -3787.61859 2054.57401 -5842.19260 301.12383 DYNA PROP> 21.33845 -3768.32695 2113.02587 19.29164 2044.89767 DYNA INTERN> 648.37733 969.91726 0.00000 342.34691 313.95073 DYNA EXTERN> -1815.48378 -3754.16565 0.00000 -2547.13539 0.00000 DYNA PRESS> 0.00000 -1363.26511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2234.00000 -3788.31427 2029.65430 -5817.96857 297.47153 AVER PROP> 21.48409 -3768.57640 2088.86612 19.73787 2118.93672 AVER INTERN> 677.37715 935.12413 0.00000 365.44079 300.13099 AVER EXTERN> -1838.76216 -3702.19177 0.00000 -2555.08770 0.00000 AVER PRESS> 0.00000 -1412.62448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2234.00000 1.52560 24.99319 25.56220 3.66307 FLUC PROP> 0.24057 0.94002 24.28874 1.20199 721.86660 FLUC INTERN> 18.19045 20.31416 0.00000 11.88884 12.04736 FLUC EXTERN> 18.84952 21.75520 0.00000 13.19555 0.00000 FLUC PRESS> 0.00000 481.24440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.70374530E-03 2.70374530E-03 E AT STEP 0 : -3769.9296 -3769.9296 CORR. COEFFICIENT : 0.83030495 0.83030495 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1117000 2234.00000 -3787.61859 2054.57401 -5842.19260 301.12383 DYNA PROP> 21.33845 -3765.14525 2113.02587 22.47334 2044.89767 DYNA INTERN> 648.37733 969.91726 0.00000 342.34691 313.95073 DYNA EXTERN> -1815.48378 -3754.16565 0.00000 -2547.13539 0.00000 DYNA PRESS> 0.00000 -1363.26511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117000 UPDECI: Nonbond update at step 1117020 UPDECI: Nonbond update at step 1117040 UPDECI: Nonbond update at step 1117060 UPDECI: Nonbond update at step 1117080 DYNA> 1117100 2234.20000 -3788.91373 2027.73686 -5816.65059 297.19051 DYNA PROP> 21.04410 -3769.03471 2085.27694 19.87902 1632.67097 DYNA INTERN> 649.19353 976.28308 0.00000 358.71599 289.26535 DYNA EXTERN> -1831.07920 -3700.50375 0.00000 -2558.52558 0.00000 DYNA PRESS> 0.00000 -1088.44731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117100 UPDECI: Nonbond update at step 1117120 UPDECI: Nonbond update at step 1117140 UPDECI: Nonbond update at step 1117160 UPDECI: Nonbond update at step 1117180 DYNA> 1117200 2234.40000 -3786.46471 1970.48334 -5756.94805 288.79928 DYNA PROP> 21.71246 -3769.15614 2030.69989 17.30857 1472.32544 DYNA INTERN> 689.23951 961.88022 0.00000 368.29192 332.48942 DYNA EXTERN> -1851.94415 -3695.04033 0.00000 -2561.86464 0.00000 DYNA PRESS> 0.00000 -981.55030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1117200 2234.40000 -3786.46471 1970.48334 -5756.94805 288.79928 DYNA PROP> 21.71246 -3768.13112 2030.69989 18.33360 1472.32544 DYNA INTERN> 689.23951 961.88022 0.00000 368.29192 332.48942 DYNA EXTERN> -1851.94415 -3695.04033 0.00000 -2561.86464 0.00000 DYNA PRESS> 0.00000 -981.55030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117200 UPDECI: Nonbond update at step 1117220 UPDECI: Nonbond update at step 1117240 UPDECI: Nonbond update at step 1117260 UPDECI: Nonbond update at step 1117280 DYNA> 1117300 2234.60000 -3788.19672 1996.94415 -5785.14087 292.67745 DYNA PROP> 21.55180 -3769.82572 2055.93025 18.37099 3282.44465 DYNA INTERN> 684.15648 945.47543 0.00000 387.36079 301.52426 DYNA EXTERN> -1855.91494 -3674.89533 0.00000 -2572.84755 0.00000 DYNA PRESS> 0.00000 -2188.29643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117300 UPDECI: Nonbond update at step 1117320 UPDECI: Nonbond update at step 1117340 UPDECI: Nonbond update at step 1117360 UPDECI: Nonbond update at step 1117380 DYNA> 1117400 2234.80000 -3788.83190 2041.38729 -5830.21919 299.19115 DYNA PROP> 21.28784 -3769.21813 2099.82297 19.61377 1248.63638 DYNA INTERN> 649.29678 940.75995 0.00000 378.78497 273.53706 DYNA EXTERN> -1819.00160 -3692.85975 0.00000 -2560.73660 0.00000 DYNA PRESS> 0.00000 -832.42425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1117400 2234.80000 -3788.83190 2041.38729 -5830.21919 299.19115 DYNA PROP> 21.28784 -3765.34694 2099.82297 23.48496 1248.63638 DYNA INTERN> 649.29678 940.75995 0.00000 378.78497 273.53706 DYNA EXTERN> -1819.00160 -3692.85975 0.00000 -2560.73660 0.00000 DYNA PRESS> 0.00000 -832.42425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117400 UPDECI: Nonbond update at step 1117420 UPDECI: Nonbond update at step 1117440 UPDECI: Nonbond update at step 1117460 UPDECI: Nonbond update at step 1117480 DYNA> 1117500 2235.00000 -3789.32019 2014.67897 -5803.99916 295.27671 DYNA PROP> 21.16148 -3768.70413 2072.33172 20.61605 1439.43415 DYNA INTERN> 673.43327 936.62883 0.00000 396.40784 294.86940 DYNA EXTERN> -1844.67344 -3710.20249 0.00000 -2550.46256 0.00000 DYNA PRESS> 0.00000 -959.62277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117500 UPDECI: Nonbond update at step 1117520 UPDECI: Nonbond update at step 1117540 UPDECI: Nonbond update at step 1117560 UPDECI: Nonbond update at step 1117580 DYNA> 1117600 2235.20000 -3788.32329 2053.39285 -5841.71614 300.95072 DYNA PROP> 21.42192 -3769.61180 2112.15209 18.71149 2551.27435 DYNA INTERN> 682.18604 907.53664 0.00000 368.79755 306.10476 DYNA EXTERN> -1855.59249 -3701.72552 0.00000 -2549.02312 0.00000 DYNA PRESS> 0.00000 -1700.84957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1117600 2235.20000 -3788.32329 2053.39285 -5841.71614 300.95072 DYNA PROP> 21.42192 -3775.81664 2112.15209 12.50665 2551.27435 DYNA INTERN> 682.18604 907.53664 0.00000 368.79755 306.10476 DYNA EXTERN> -1855.59249 -3701.72552 0.00000 -2549.02312 0.00000 DYNA PRESS> 0.00000 -1700.84957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117600 UPDECI: Nonbond update at step 1117620 UPDECI: Nonbond update at step 1117640 UPDECI: Nonbond update at step 1117660 UPDECI: Nonbond update at step 1117680 DYNA> 1117700 2235.40000 -3786.67037 2031.33703 -5818.00740 297.71816 DYNA PROP> 21.43651 -3769.01687 2090.92113 17.65349 1984.56396 DYNA INTERN> 694.61476 956.42536 0.00000 358.64416 287.36901 DYNA EXTERN> -1868.15181 -3695.94915 0.00000 -2550.95973 0.00000 DYNA PRESS> 0.00000 -1323.04264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117700 UPDECI: Nonbond update at step 1117720 UPDECI: Nonbond update at step 1117740 UPDECI: Nonbond update at step 1117760 UPDECI: Nonbond update at step 1117780 DYNA> 1117800 2235.60000 -3785.05720 1998.75535 -5783.81255 292.94290 DYNA PROP> 21.75332 -3767.81818 2059.24716 17.23903 2974.68861 DYNA INTERN> 698.13293 960.84748 0.00000 373.05791 304.77725 DYNA EXTERN> -1872.11038 -3707.50480 0.00000 -2541.01295 0.00000 DYNA PRESS> 0.00000 -1983.12574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1117800 2235.60000 -3785.05720 1998.75535 -5783.81255 292.94290 DYNA PROP> 21.75332 -3767.43011 2059.24716 17.62710 2974.68861 DYNA INTERN> 698.13293 960.84748 0.00000 373.05791 304.77725 DYNA EXTERN> -1872.11038 -3707.50480 0.00000 -2541.01295 0.00000 DYNA PRESS> 0.00000 -1983.12574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117800 UPDECI: Nonbond update at step 1117820 UPDECI: Nonbond update at step 1117840 UPDECI: Nonbond update at step 1117860 UPDECI: Nonbond update at step 1117880 DYNA> 1117900 2235.80000 -3788.05619 2072.77499 -5860.83118 303.79141 DYNA PROP> 21.14696 -3767.60342 2130.25863 20.45277 2782.27516 DYNA INTERN> 666.22201 919.13426 0.00000 362.48974 318.18150 DYNA EXTERN> -1849.24070 -3735.81861 0.00000 -2541.79939 0.00000 DYNA PRESS> 0.00000 -1854.85011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1117900 UPDECI: Nonbond update at step 1117920 UPDECI: Nonbond update at step 1117940 UPDECI: Nonbond update at step 1117960 UPDECI: Nonbond update at step 1117980 DYNA> 1118000 2236.00000 -3784.48896 2049.27751 -5833.76648 300.34756 DYNA PROP> 21.47233 -3767.08701 2109.68434 17.40196 1464.72979 DYNA INTERN> 660.95436 948.79379 0.00000 369.13056 304.31232 DYNA EXTERN> -1859.76359 -3721.16446 0.00000 -2536.02946 0.00000 DYNA PRESS> 0.00000 -976.48653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2236.00000 -3788.13951 2032.75127 -5820.89078 297.92543 AVER PROP> 21.28287 -3768.70936 2091.05081 19.43015 2090.50036 AVER INTERN> 669.88181 937.85102 0.00000 373.19368 304.38427 AVER EXTERN> -1842.24073 -3712.02291 0.00000 -2551.93794 0.00000 AVER PRESS> 0.00000 -1393.66690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2236.00000 1.33354 27.18890 27.69336 3.98488 FLUC PROP> 0.23327 0.76832 26.53779 1.20186 827.26039 FLUC INTERN> 18.01389 20.65943 0.00000 12.20287 13.78995 FLUC EXTERN> 17.87337 20.68294 0.00000 11.16715 0.00000 FLUC PRESS> 0.00000 551.50693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.84702421E-03 1.84702421E-03 E AT STEP 0 : -3769.6338 -3769.6338 CORR. COEFFICIENT : 0.69397177 0.69397177 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1118000 2236.00000 -3784.48896 2049.27751 -5833.76648 300.34756 DYNA PROP> 21.47233 -3765.37230 2109.68434 19.11666 1464.72979 DYNA INTERN> 660.95436 948.79379 0.00000 369.13056 304.31232 DYNA EXTERN> -1859.76359 -3721.16446 0.00000 -2536.02946 0.00000 DYNA PRESS> 0.00000 -976.48653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118000 UPDECI: Nonbond update at step 1118020 UPDECI: Nonbond update at step 1118040 UPDECI: Nonbond update at step 1118060 UPDECI: Nonbond update at step 1118080 DYNA> 1118100 2236.20000 -3788.92125 2049.49496 -5838.41621 300.37943 DYNA PROP> 20.59990 -3766.16945 2104.66687 22.75180 1863.56964 DYNA INTERN> 647.08569 937.45663 0.00000 376.70758 316.37201 DYNA EXTERN> -1845.25783 -3737.12857 0.00000 -2533.65173 0.00000 DYNA PRESS> 0.00000 -1242.37976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118100 UPDECI: Nonbond update at step 1118120 UPDECI: Nonbond update at step 1118140 UPDECI: Nonbond update at step 1118160 UPDECI: Nonbond update at step 1118180 DYNA> 1118200 2236.40000 -3786.20542 2065.51679 -5851.72220 302.72763 DYNA PROP> 21.21275 -3766.93707 2123.21106 19.26835 2139.01730 DYNA INTERN> 651.77652 915.96169 0.00000 367.97391 320.87165 DYNA EXTERN> -1859.54632 -3691.08202 0.00000 -2557.67762 0.00000 DYNA PRESS> 0.00000 -1426.01153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1118200 2236.40000 -3786.20542 2065.51679 -5851.72220 302.72763 DYNA PROP> 21.21275 -3770.51306 2123.21106 15.69236 2139.01730 DYNA INTERN> 651.77652 915.96169 0.00000 367.97391 320.87165 DYNA EXTERN> -1859.54632 -3691.08202 0.00000 -2557.67762 0.00000 DYNA PRESS> 0.00000 -1426.01153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118200 UPDECI: Nonbond update at step 1118220 UPDECI: Nonbond update at step 1118240 UPDECI: Nonbond update at step 1118260 UPDECI: Nonbond update at step 1118280 DYNA> 1118300 2236.60000 -3787.99095 2055.64856 -5843.63951 301.28132 DYNA PROP> 21.33652 -3768.05129 2113.88759 19.93966 1232.05980 DYNA INTERN> 660.98578 916.84804 0.00000 388.16100 309.57797 DYNA EXTERN> -1835.38266 -3731.06863 0.00000 -2552.76101 0.00000 DYNA PRESS> 0.00000 -821.37320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118300 UPDECI: Nonbond update at step 1118320 UPDECI: Nonbond update at step 1118340 UPDECI: Nonbond update at step 1118360 UPDECI: Nonbond update at step 1118380 DYNA> 1118400 2236.80000 -3784.72221 1991.39697 -5776.11918 291.86444 DYNA PROP> 21.74525 -3768.02477 2052.96158 16.69744 1994.04113 DYNA INTERN> 677.05089 989.25246 0.00000 377.74294 276.81804 DYNA EXTERN> -1861.99946 -3680.00010 0.00000 -2554.98395 0.00000 DYNA PRESS> 0.00000 -1329.36075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1118400 2236.80000 -3784.72221 1991.39697 -5776.11918 291.86444 DYNA PROP> 21.74525 -3763.39376 2052.96158 21.32845 1994.04113 DYNA INTERN> 677.05089 989.25246 0.00000 377.74294 276.81804 DYNA EXTERN> -1861.99946 -3680.00010 0.00000 -2554.98395 0.00000 DYNA PRESS> 0.00000 -1329.36075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118400 UPDECI: Nonbond update at step 1118420 UPDECI: Nonbond update at step 1118440 UPDECI: Nonbond update at step 1118460 UPDECI: Nonbond update at step 1118480 DYNA> 1118500 2237.00000 -3788.89956 2047.24401 -5836.14357 300.04953 DYNA PROP> 20.91489 -3767.45644 2103.91434 21.44313 2653.50506 DYNA INTERN> 663.18665 939.62689 0.00000 370.89471 296.60809 DYNA EXTERN> -1835.16678 -3720.46167 0.00000 -2550.83147 0.00000 DYNA PRESS> 0.00000 -1769.00337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118500 UPDECI: Nonbond update at step 1118520 UPDECI: Nonbond update at step 1118540 UPDECI: Nonbond update at step 1118560 UPDECI: Nonbond update at step 1118580 DYNA> 1118600 2237.20000 -3787.13757 2056.70271 -5843.84028 301.43582 DYNA PROP> 21.26851 -3767.32099 2115.14459 19.81658 2084.73221 DYNA INTERN> 666.03857 959.28350 0.00000 374.02259 303.55327 DYNA EXTERN> -1849.42533 -3739.24854 0.00000 -2558.06435 0.00000 DYNA PRESS> 0.00000 -1389.82147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1118600 2237.20000 -3787.13757 2056.70271 -5843.84028 301.43582 DYNA PROP> 21.26851 -3763.66854 2115.14459 23.46903 2084.73221 DYNA INTERN> 666.03857 959.28350 0.00000 374.02259 303.55327 DYNA EXTERN> -1849.42533 -3739.24854 0.00000 -2558.06435 0.00000 DYNA PRESS> 0.00000 -1389.82147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118600 UPDECI: Nonbond update at step 1118620 UPDECI: Nonbond update at step 1118640 UPDECI: Nonbond update at step 1118660 UPDECI: Nonbond update at step 1118680 DYNA> 1118700 2237.40000 -3786.78470 2040.29328 -5827.07798 299.03081 DYNA PROP> 21.34099 -3767.14145 2098.55259 19.64326 1368.25661 DYNA INTERN> 661.73318 902.04343 0.00000 371.73159 315.84606 DYNA EXTERN> -1806.73594 -3720.12128 0.00000 -2551.57502 0.00000 DYNA PRESS> 0.00000 -912.17107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118700 UPDECI: Nonbond update at step 1118720 UPDECI: Nonbond update at step 1118740 UPDECI: Nonbond update at step 1118760 UPDECI: Nonbond update at step 1118780 DYNA> 1118800 2237.60000 -3786.54853 2017.33206 -5803.88059 295.66555 DYNA PROP> 21.46615 -3767.83333 2076.81309 18.71520 1617.27887 DYNA INTERN> 662.62907 930.05222 0.00000 368.81158 301.73163 DYNA EXTERN> -1810.13179 -3710.20615 0.00000 -2546.76715 0.00000 DYNA PRESS> 0.00000 -1078.18591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1118800 2237.60000 -3786.54853 2017.33206 -5803.88059 295.66555 DYNA PROP> 21.46615 -3765.50669 2076.81309 21.04184 1617.27887 DYNA INTERN> 662.62907 930.05222 0.00000 368.81158 301.73163 DYNA EXTERN> -1810.13179 -3710.20615 0.00000 -2546.76715 0.00000 DYNA PRESS> 0.00000 -1078.18591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118800 UPDECI: Nonbond update at step 1118820 UPDECI: Nonbond update at step 1118840 UPDECI: Nonbond update at step 1118860 UPDECI: Nonbond update at step 1118880 DYNA> 1118900 2237.80000 -3786.51805 2002.02950 -5788.54755 293.42277 DYNA PROP> 21.49598 -3768.07544 2061.73680 18.44261 2269.90592 DYNA INTERN> 655.12388 963.82158 0.00000 364.40296 307.78282 DYNA EXTERN> -1799.07510 -3723.74376 0.00000 -2556.85992 0.00000 DYNA PRESS> 0.00000 -1513.27061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1118900 UPDECI: Nonbond update at step 1118920 UPDECI: Nonbond update at step 1118940 UPDECI: Nonbond update at step 1118960 UPDECI: Nonbond update at step 1118980 DYNA> 1119000 2238.00000 -3788.26761 2011.31748 -5799.58508 294.78404 DYNA PROP> 21.02570 -3767.55117 2068.94457 20.71644 2078.47003 DYNA INTERN> 650.00742 958.14793 0.00000 392.70976 298.77179 DYNA EXTERN> -1858.85781 -3688.13728 0.00000 -2552.22689 0.00000 DYNA PRESS> 0.00000 -1385.64669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2238.00000 -3786.83097 2030.79683 -5817.62780 297.63898 AVER PROP> 21.31979 -3767.33134 2089.28313 19.49963 2089.29109 AVER INTERN> 667.99500 940.54764 0.00000 374.18755 302.99124 AVER EXTERN> -1840.04483 -3711.26673 0.00000 -2552.03768 0.00000 AVER PRESS> 0.00000 -1392.86072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2238.00000 1.42923 25.52994 26.33704 3.74174 FLUC PROP> 0.26496 0.50800 24.62049 1.44666 730.67331 FLUC INTERN> 18.52032 21.63390 0.00000 12.19518 13.81122 FLUC EXTERN> 22.05647 19.06296 0.00000 8.00799 0.00000 FLUC PRESS> 0.00000 487.11554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.12533405E-04 -9.12533405E-04 E AT STEP 0 : -3766.8746 -3766.8746 CORR. COEFFICIENT : -0.51855372 -0.51855372 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1119000 2238.00000 -3788.26761 2011.31748 -5799.58508 294.78404 DYNA PROP> 21.02570 -3764.04217 2068.94457 24.22544 2078.47003 DYNA INTERN> 650.00742 958.14793 0.00000 392.70976 298.77179 DYNA EXTERN> -1858.85781 -3688.13728 0.00000 -2552.22689 0.00000 DYNA PRESS> 0.00000 -1385.64669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119000 UPDECI: Nonbond update at step 1119020 UPDECI: Nonbond update at step 1119040 UPDECI: Nonbond update at step 1119060 UPDECI: Nonbond update at step 1119080 DYNA> 1119100 2238.20000 -3786.62177 2010.54162 -5797.16340 294.67033 DYNA PROP> 21.27592 -3767.84836 2069.69716 18.77341 2059.47771 DYNA INTERN> 657.91049 940.62166 0.00000 397.46519 316.01806 DYNA EXTERN> -1846.03178 -3720.88422 0.00000 -2542.26280 0.00000 DYNA PRESS> 0.00000 -1372.98514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119100 UPDECI: Nonbond update at step 1119120 UPDECI: Nonbond update at step 1119140 UPDECI: Nonbond update at step 1119160 UPDECI: Nonbond update at step 1119180 DYNA> 1119200 2238.40000 -3788.33594 2072.01136 -5860.34730 303.67950 DYNA PROP> 21.23596 -3767.82210 2130.15570 20.51383 1072.37509 DYNA INTERN> 666.74579 916.01415 0.00000 372.97383 283.05337 DYNA EXTERN> -1809.91595 -3739.16123 0.00000 -2550.05726 0.00000 DYNA PRESS> 0.00000 -714.91673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1119200 2238.40000 -3788.33594 2072.01136 -5860.34730 303.67950 DYNA PROP> 21.23596 -3767.43502 2130.15570 20.90092 1072.37509 DYNA INTERN> 666.74579 916.01415 0.00000 372.97383 283.05337 DYNA EXTERN> -1809.91595 -3739.16123 0.00000 -2550.05726 0.00000 DYNA PRESS> 0.00000 -714.91673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119200 UPDECI: Nonbond update at step 1119220 UPDECI: Nonbond update at step 1119240 UPDECI: Nonbond update at step 1119260 UPDECI: Nonbond update at step 1119280 DYNA> 1119300 2238.60000 -3789.33217 2050.11042 -5839.44259 300.46964 DYNA PROP> 20.86384 -3767.88654 2107.17700 21.44563 3260.19135 DYNA INTERN> 644.90964 944.34172 0.00000 369.07864 301.97037 DYNA EXTERN> -1844.31014 -3688.19924 0.00000 -2567.23359 0.00000 DYNA PRESS> 0.00000 -2173.46090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119300 UPDECI: Nonbond update at step 1119320 UPDECI: Nonbond update at step 1119340 UPDECI: Nonbond update at step 1119360 UPDECI: Nonbond update at step 1119380 DYNA> 1119400 2238.80000 -3787.69579 2042.81248 -5830.50826 299.40003 DYNA PROP> 21.45344 -3768.45554 2101.32444 19.24025 1998.72481 DYNA INTERN> 682.38050 951.95325 0.00000 375.06443 282.66602 DYNA EXTERN> -1848.83838 -3711.88550 0.00000 -2561.84859 0.00000 DYNA PRESS> 0.00000 -1332.48320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1119400 2238.80000 -3787.69579 2042.81248 -5830.50826 299.40003 DYNA PROP> 21.45344 -3776.45145 2101.32444 11.24434 1998.72481 DYNA INTERN> 682.38050 951.95325 0.00000 375.06443 282.66602 DYNA EXTERN> -1848.83838 -3711.88550 0.00000 -2561.84859 0.00000 DYNA PRESS> 0.00000 -1332.48320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119400 UPDECI: Nonbond update at step 1119420 UPDECI: Nonbond update at step 1119440 UPDECI: Nonbond update at step 1119460 UPDECI: Nonbond update at step 1119480 DYNA> 1119500 2239.00000 -3787.66772 2052.18404 -5839.85177 300.77355 DYNA PROP> 21.49890 -3768.26007 2111.48212 19.40765 2804.14496 DYNA INTERN> 660.36765 929.11815 0.00000 366.41468 303.01318 DYNA EXTERN> -1856.81550 -3669.70982 0.00000 -2572.24010 0.00000 DYNA PRESS> 0.00000 -1869.42998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119500 UPDECI: Nonbond update at step 1119520 UPDECI: Nonbond update at step 1119540 UPDECI: Nonbond update at step 1119560 UPDECI: Nonbond update at step 1119580 DYNA> 1119600 2239.20000 -3789.13645 1987.55789 -5776.69434 291.30177 DYNA PROP> 21.20434 -3768.01086 2045.66430 21.12559 2887.50892 DYNA INTERN> 694.94429 919.34652 0.00000 401.64685 314.66780 DYNA EXTERN> -1857.99791 -3676.66442 0.00000 -2572.63747 0.00000 DYNA PRESS> 0.00000 -1925.00595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1119600 2239.20000 -3789.13645 1987.55789 -5776.69434 291.30177 DYNA PROP> 21.20434 -3767.16000 2045.66430 21.97645 2887.50892 DYNA INTERN> 694.94429 919.34652 0.00000 401.64685 314.66780 DYNA EXTERN> -1857.99791 -3676.66442 0.00000 -2572.63747 0.00000 DYNA PRESS> 0.00000 -1925.00595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119600 UPDECI: Nonbond update at step 1119620 UPDECI: Nonbond update at step 1119640 UPDECI: Nonbond update at step 1119660 UPDECI: Nonbond update at step 1119680 DYNA> 1119700 2239.40000 -3788.59292 2032.65450 -5821.24742 297.91125 DYNA PROP> 21.01804 -3767.83961 2090.72853 20.75331 1354.24881 DYNA INTERN> 639.76881 962.55115 0.00000 361.36511 305.19873 DYNA EXTERN> -1832.71984 -3691.38200 0.00000 -2566.02939 0.00000 DYNA PRESS> 0.00000 -902.83254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119700 UPDECI: Nonbond update at step 1119720 UPDECI: Nonbond update at step 1119740 UPDECI: Nonbond update at step 1119760 UPDECI: Nonbond update at step 1119780 DYNA> 1119800 2239.60000 -3787.03240 2003.51786 -5790.55026 293.64091 DYNA PROP> 21.39341 -3768.22466 2063.19385 18.80774 943.11013 DYNA INTERN> 684.40298 932.62741 0.00000 363.33735 294.31111 DYNA EXTERN> -1784.99968 -3714.07884 0.00000 -2566.15059 0.00000 DYNA PRESS> 0.00000 -628.74009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1119800 2239.60000 -3787.03240 2003.51786 -5790.55026 293.64091 DYNA PROP> 21.39341 -3767.59300 2063.19385 19.43940 943.11013 DYNA INTERN> 684.40298 932.62741 0.00000 363.33735 294.31111 DYNA EXTERN> -1784.99968 -3714.07884 0.00000 -2566.15059 0.00000 DYNA PRESS> 0.00000 -628.74009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119800 UPDECI: Nonbond update at step 1119820 UPDECI: Nonbond update at step 1119840 UPDECI: Nonbond update at step 1119860 UPDECI: Nonbond update at step 1119880 DYNA> 1119900 2239.80000 -3786.06001 2000.60439 -5786.66440 293.21390 DYNA PROP> 21.38427 -3767.22035 2060.10435 18.83966 1827.47308 DYNA INTERN> 666.47395 979.99478 0.00000 370.71233 286.86121 DYNA EXTERN> -1840.15394 -3688.03532 0.00000 -2562.51739 0.00000 DYNA PRESS> 0.00000 -1218.31538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1119900 UPDECI: Nonbond update at step 1119920 UPDECI: Nonbond update at step 1119940 UPDECI: Nonbond update at step 1119960 UPDECI: Nonbond update at step 1119980 DYNA> 1120000 2240.00000 -3784.30510 1989.81184 -5774.11694 291.63211 DYNA PROP> 21.52832 -3765.85941 2049.30907 18.44569 1052.16385 DYNA INTERN> 680.23947 926.12077 0.00000 377.09193 317.57656 DYNA EXTERN> -1840.08349 -3677.81247 0.00000 -2557.24970 0.00000 DYNA PRESS> 0.00000 -701.44257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2240.00000 -3787.38874 2033.15253 -5820.54127 297.98424 AVER PROP> 21.34224 -3767.78762 2091.96091 19.60111 2140.55920 AVER INTERN> 671.11342 937.26844 0.00000 368.03510 300.80286 AVER EXTERN> -1833.74983 -3703.78020 0.00000 -2560.23106 0.00000 AVER PRESS> 0.00000 -1427.03947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2240.00000 1.27007 24.43602 25.19239 3.58141 FLUC PROP> 0.23630 0.53125 23.69959 1.24985 698.00312 FLUC INTERN> 17.70442 18.48409 0.00000 12.16909 11.99343 FLUC EXTERN> 20.15710 22.09206 0.00000 9.59168 0.00000 FLUC PRESS> 0.00000 465.33541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.66760049E-04 7.66760049E-04 E AT STEP 0 : -3768.1714 -3768.1714 CORR. COEFFICIENT : 0.41665162 0.41665162 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1120000 2240.00000 -3784.30510 1989.81184 -5774.11694 291.63211 DYNA PROP> 21.52832 -3758.65915 2049.30907 25.64595 1052.16385 DYNA INTERN> 680.23947 926.12077 0.00000 377.09193 317.57656 DYNA EXTERN> -1840.08349 -3677.81247 0.00000 -2557.24970 0.00000 DYNA PRESS> 0.00000 -701.44257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120000 UPDECI: Nonbond update at step 1120020 UPDECI: Nonbond update at step 1120040 UPDECI: Nonbond update at step 1120060 UPDECI: Nonbond update at step 1120080 DYNA> 1120100 2240.20000 -3785.85503 2040.35144 -5826.20647 299.03933 DYNA PROP> 21.12897 -3765.61330 2097.90680 20.24173 1599.14009 DYNA INTERN> 660.89841 933.20821 0.00000 340.90467 326.44895 DYNA EXTERN> -1860.01772 -3687.28530 0.00000 -2540.36369 0.00000 DYNA PRESS> 0.00000 -1066.09340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120100 UPDECI: Nonbond update at step 1120120 UPDECI: Nonbond update at step 1120140 UPDECI: Nonbond update at step 1120160 UPDECI: Nonbond update at step 1120180 DYNA> 1120200 2240.40000 -3782.99573 2045.63427 -5828.63000 299.81360 DYNA PROP> 21.46748 -3764.95355 2104.92453 18.04218 2178.38664 DYNA INTERN> 675.52279 899.39605 0.00000 358.92920 303.24152 DYNA EXTERN> -1863.15511 -3668.37388 0.00000 -2534.19057 0.00000 DYNA PRESS> 0.00000 -1452.25776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1120200 2240.40000 -3782.99573 2045.63427 -5828.63000 299.81360 DYNA PROP> 21.46748 -3761.79430 2104.92453 21.20143 2178.38664 DYNA INTERN> 675.52279 899.39605 0.00000 358.92920 303.24152 DYNA EXTERN> -1863.15511 -3668.37388 0.00000 -2534.19057 0.00000 DYNA PRESS> 0.00000 -1452.25776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120200 UPDECI: Nonbond update at step 1120220 UPDECI: Nonbond update at step 1120240 UPDECI: Nonbond update at step 1120260 UPDECI: Nonbond update at step 1120280 DYNA> 1120300 2240.60000 -3783.65357 2021.24716 -5804.90073 296.23936 DYNA PROP> 21.18506 -3764.46876 2079.93259 19.18481 2479.45420 DYNA INTERN> 629.46295 960.79617 0.00000 357.65162 306.34908 DYNA EXTERN> -1854.45246 -3667.63584 0.00000 -2537.07226 0.00000 DYNA PRESS> 0.00000 -1652.96947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120300 UPDECI: Nonbond update at step 1120320 UPDECI: Nonbond update at step 1120340 UPDECI: Nonbond update at step 1120360 UPDECI: Nonbond update at step 1120380 DYNA> 1120400 2240.80000 -3784.63431 2043.11070 -5827.74501 299.44374 DYNA PROP> 21.08681 -3764.64841 2101.55064 19.98591 2624.25764 DYNA INTERN> 671.35480 925.63614 0.00000 374.64857 296.38988 DYNA EXTERN> -1867.18931 -3702.38613 0.00000 -2526.19896 0.00000 DYNA PRESS> 0.00000 -1749.50509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1120400 2240.80000 -3784.63431 2043.11070 -5827.74501 299.44374 DYNA PROP> 21.08681 -3759.59803 2101.55064 25.03629 2624.25764 DYNA INTERN> 671.35480 925.63614 0.00000 374.64857 296.38988 DYNA EXTERN> -1867.18931 -3702.38613 0.00000 -2526.19896 0.00000 DYNA PRESS> 0.00000 -1749.50509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120400 UPDECI: Nonbond update at step 1120420 UPDECI: Nonbond update at step 1120440 UPDECI: Nonbond update at step 1120460 UPDECI: Nonbond update at step 1120480 DYNA> 1120500 2241.00000 -3784.51859 2020.47593 -5804.99452 296.12633 DYNA PROP> 21.24023 -3765.36781 2079.30326 19.15078 1425.31973 DYNA INTERN> 668.30719 972.66423 0.00000 352.92179 324.33481 DYNA EXTERN> -1828.29961 -3758.41628 0.00000 -2536.50666 0.00000 DYNA PRESS> 0.00000 -950.21315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120500 UPDECI: Nonbond update at step 1120520 UPDECI: Nonbond update at step 1120540 UPDECI: Nonbond update at step 1120560 UPDECI: Nonbond update at step 1120580 DYNA> 1120600 2241.20000 -3784.94920 2034.23958 -5819.18878 298.14356 DYNA PROP> 21.54965 -3766.36978 2093.84242 18.57942 2832.16031 DYNA INTERN> 688.54741 944.12003 0.00000 371.21093 285.81322 DYNA EXTERN> -1858.20373 -3696.17096 0.00000 -2554.50567 0.00000 DYNA PRESS> 0.00000 -1888.10687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1120600 2241.20000 -3784.94920 2034.23958 -5819.18878 298.14356 DYNA PROP> 21.54965 -3760.18133 2093.84242 24.76787 2832.16031 DYNA INTERN> 688.54741 944.12003 0.00000 371.21093 285.81322 DYNA EXTERN> -1858.20373 -3696.17096 0.00000 -2554.50567 0.00000 DYNA PRESS> 0.00000 -1888.10687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120600 UPDECI: Nonbond update at step 1120620 UPDECI: Nonbond update at step 1120640 UPDECI: Nonbond update at step 1120660 UPDECI: Nonbond update at step 1120680 DYNA> 1120700 2241.40000 -3784.57752 1990.64376 -5775.22127 291.75404 DYNA PROP> 21.68610 -3767.05878 2051.37257 17.51874 2305.94342 DYNA INTERN> 689.88663 957.05595 0.00000 356.88583 306.29320 DYNA EXTERN> -1846.01823 -3666.28218 0.00000 -2573.04248 0.00000 DYNA PRESS> 0.00000 -1537.29561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120700 UPDECI: Nonbond update at step 1120720 UPDECI: Nonbond update at step 1120740 UPDECI: Nonbond update at step 1120760 UPDECI: Nonbond update at step 1120780 DYNA> 1120800 2241.60000 -3787.62101 2037.23847 -5824.85947 298.58309 DYNA PROP> 21.28181 -3767.35743 2095.33356 20.26358 2643.43101 DYNA INTERN> 676.50645 951.40576 0.00000 355.36954 303.81944 DYNA EXTERN> -1821.31891 -3703.09723 0.00000 -2587.54451 0.00000 DYNA PRESS> 0.00000 -1762.28734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1120800 2241.60000 -3787.62101 2037.23847 -5824.85947 298.58309 DYNA PROP> 21.28181 -3771.43250 2095.33356 16.18851 2643.43101 DYNA INTERN> 676.50645 951.40576 0.00000 355.36954 303.81944 DYNA EXTERN> -1821.31891 -3703.09723 0.00000 -2587.54451 0.00000 DYNA PRESS> 0.00000 -1762.28734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120800 UPDECI: Nonbond update at step 1120820 UPDECI: Nonbond update at step 1120840 UPDECI: Nonbond update at step 1120860 UPDECI: Nonbond update at step 1120880 DYNA> 1120900 2241.80000 -3786.85054 2046.05706 -5832.90760 299.87556 DYNA PROP> 21.34379 -3767.12941 2104.95456 19.72113 2479.41049 DYNA INTERN> 679.15387 903.51619 0.00000 365.65184 332.63215 DYNA EXTERN> -1849.82601 -3690.57889 0.00000 -2573.45676 0.00000 DYNA PRESS> 0.00000 -1652.94033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1120900 UPDECI: Nonbond update at step 1120920 UPDECI: Nonbond update at step 1120940 UPDECI: Nonbond update at step 1120960 UPDECI: Nonbond update at step 1120980 DYNA> 1121000 2242.00000 -3785.89807 2045.31018 -5831.20825 299.76610 DYNA PROP> 21.29250 -3766.35474 2104.73089 19.54333 1763.07349 DYNA INTERN> 673.69976 929.29258 0.00000 364.92946 299.35831 DYNA EXTERN> -1842.34839 -3708.66373 0.00000 -2547.47623 0.00000 DYNA PRESS> 0.00000 -1175.38233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2242.00000 -3785.32776 2035.91410 -5821.24187 298.38899 AVER PROP> 21.30376 -3765.79469 2094.52129 19.53307 2084.93165 AVER INTERN> 667.33736 938.15301 0.00000 364.21909 301.45731 AVER EXTERN> -1845.22898 -3695.84214 0.00000 -2551.33751 0.00000 AVER PRESS> 0.00000 -1389.95443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2242.00000 1.56198 24.41655 25.08296 3.57856 FLUC PROP> 0.23383 1.00274 23.71401 1.24424 829.33097 FLUC INTERN> 18.04503 20.06418 0.00000 11.94194 12.49597 FLUC EXTERN> 22.79283 20.42618 0.00000 17.84287 0.00000 FLUC PRESS> 0.00000 552.88732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.40173223E-03 -2.40173223E-03 E AT STEP 0 : -3764.5926 -3764.5926 CORR. COEFFICIENT : -0.69142621 -0.69142621 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1121000 2242.00000 -3785.89807 2045.31018 -5831.20825 299.76610 DYNA PROP> 21.29250 -3769.92605 2104.73089 15.97202 1763.07349 DYNA INTERN> 673.69976 929.29258 0.00000 364.92946 299.35831 DYNA EXTERN> -1842.34839 -3708.66373 0.00000 -2547.47623 0.00000 DYNA PRESS> 0.00000 -1175.38233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121000 UPDECI: Nonbond update at step 1121020 UPDECI: Nonbond update at step 1121040 UPDECI: Nonbond update at step 1121060 UPDECI: Nonbond update at step 1121080 DYNA> 1121100 2242.20000 -3785.44795 2078.42815 -5863.87610 304.61996 DYNA PROP> 21.34913 -3766.28582 2137.47056 19.16213 3411.00327 DYNA INTERN> 672.89924 921.56967 0.00000 350.23869 278.51868 DYNA EXTERN> -1853.66881 -3664.76989 0.00000 -2568.66368 0.00000 DYNA PRESS> 0.00000 -2274.00218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121100 UPDECI: Nonbond update at step 1121120 UPDECI: Nonbond update at step 1121140 UPDECI: Nonbond update at step 1121160 UPDECI: Nonbond update at step 1121180 DYNA> 1121200 2242.40000 -3782.36092 1998.49912 -5780.86004 292.90535 DYNA PROP> 21.78613 -3766.01730 2059.85285 16.34362 2116.50985 DYNA INTERN> 693.15371 959.86712 0.00000 342.98980 294.55924 DYNA EXTERN> -1813.41366 -3695.17471 0.00000 -2562.84153 0.00000 DYNA PRESS> 0.00000 -1411.00656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1121200 2242.40000 -3782.36092 1998.49912 -5780.86004 292.90535 DYNA PROP> 21.78613 -3762.11732 2059.85285 20.24360 2116.50985 DYNA INTERN> 693.15371 959.86712 0.00000 342.98980 294.55924 DYNA EXTERN> -1813.41366 -3695.17471 0.00000 -2562.84153 0.00000 DYNA PRESS> 0.00000 -1411.00656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121200 UPDECI: Nonbond update at step 1121220 UPDECI: Nonbond update at step 1121240 UPDECI: Nonbond update at step 1121260 UPDECI: Nonbond update at step 1121280 DYNA> 1121300 2242.60000 -3785.78659 2042.17570 -5827.96229 299.30670 DYNA PROP> 21.37630 -3766.52379 2100.45795 19.26280 1410.34009 DYNA INTERN> 666.48300 962.50043 0.00000 388.39168 291.45042 DYNA EXTERN> -1865.63846 -3703.22945 0.00000 -2567.91991 0.00000 DYNA PRESS> 0.00000 -940.22673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121300 UPDECI: Nonbond update at step 1121320 UPDECI: Nonbond update at step 1121340 UPDECI: Nonbond update at step 1121360 UPDECI: Nonbond update at step 1121380 DYNA> 1121400 2242.80000 -3785.89060 2043.33496 -5829.22555 299.47661 DYNA PROP> 21.23077 -3767.08095 2101.80326 18.80965 1456.25583 DYNA INTERN> 660.63564 946.12253 0.00000 385.84801 311.02314 DYNA EXTERN> -1857.13615 -3713.29682 0.00000 -2562.42191 0.00000 DYNA PRESS> 0.00000 -970.83722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1121400 2242.80000 -3785.89060 2043.33496 -5829.22555 299.47661 DYNA PROP> 21.23077 -3774.18922 2101.80326 11.70137 1456.25583 DYNA INTERN> 660.63564 946.12253 0.00000 385.84801 311.02314 DYNA EXTERN> -1857.13615 -3713.29682 0.00000 -2562.42191 0.00000 DYNA PRESS> 0.00000 -970.83722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121400 UPDECI: Nonbond update at step 1121420 UPDECI: Nonbond update at step 1121440 UPDECI: Nonbond update at step 1121460 UPDECI: Nonbond update at step 1121480 DYNA> 1121500 2243.00000 -3786.03840 2003.56322 -5789.60162 293.64755 DYNA PROP> 21.40127 -3767.02473 2062.69602 19.01367 2831.95808 DYNA INTERN> 695.82034 937.72477 0.00000 378.60313 310.14376 DYNA EXTERN> -1861.23239 -3684.17153 0.00000 -2566.48970 0.00000 DYNA PRESS> 0.00000 -1887.97205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121500 UPDECI: Nonbond update at step 1121520 UPDECI: Nonbond update at step 1121540 UPDECI: Nonbond update at step 1121560 UPDECI: Nonbond update at step 1121580 DYNA> 1121600 2243.20000 -3785.19086 1993.98087 -5779.17173 292.24314 DYNA PROP> 21.45661 -3767.23613 2054.08625 17.95473 1566.08671 DYNA INTERN> 690.82413 985.15598 0.00000 353.08828 300.86260 DYNA EXTERN> -1857.95045 -3688.40469 0.00000 -2562.74759 0.00000 DYNA PRESS> 0.00000 -1044.05781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1121600 2243.20000 -3785.19086 1993.98087 -5779.17173 292.24314 DYNA PROP> 21.45661 -3762.47345 2054.08625 22.71741 1566.08671 DYNA INTERN> 690.82413 985.15598 0.00000 353.08828 300.86260 DYNA EXTERN> -1857.95045 -3688.40469 0.00000 -2562.74759 0.00000 DYNA PRESS> 0.00000 -1044.05781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121600 UPDECI: Nonbond update at step 1121620 UPDECI: Nonbond update at step 1121640 UPDECI: Nonbond update at step 1121660 UPDECI: Nonbond update at step 1121680 DYNA> 1121700 2243.40000 -3785.03847 2023.88525 -5808.92372 296.62600 DYNA PROP> 21.37564 -3765.69872 2083.26458 19.33975 1005.77967 DYNA INTERN> 653.77708 984.98358 0.00000 360.16008 299.06743 DYNA EXTERN> -1843.79215 -3700.43229 0.00000 -2562.68746 0.00000 DYNA PRESS> 0.00000 -670.51978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121700 UPDECI: Nonbond update at step 1121720 UPDECI: Nonbond update at step 1121740 UPDECI: Nonbond update at step 1121760 UPDECI: Nonbond update at step 1121780 DYNA> 1121800 2243.60000 -3783.89780 2020.09871 -5803.99651 296.07104 DYNA PROP> 21.46601 -3764.63652 2079.21405 19.26128 3095.40316 DYNA INTERN> 689.97735 963.44117 0.00000 367.16921 297.83468 DYNA EXTERN> -1870.91170 -3692.49812 0.00000 -2559.00909 0.00000 DYNA PRESS> 0.00000 -2063.60210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1121800 2243.60000 -3783.89780 2020.09871 -5803.99651 296.07104 DYNA PROP> 21.46601 -3772.58898 2079.21405 11.30882 3095.40316 DYNA INTERN> 689.97735 963.44117 0.00000 367.16921 297.83468 DYNA EXTERN> -1870.91170 -3692.49812 0.00000 -2559.00909 0.00000 DYNA PRESS> 0.00000 -2063.60210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121800 UPDECI: Nonbond update at step 1121820 UPDECI: Nonbond update at step 1121840 UPDECI: Nonbond update at step 1121860 UPDECI: Nonbond update at step 1121880 DYNA> 1121900 2243.80000 -3782.82942 2000.36106 -5783.19048 293.17824 DYNA PROP> 21.54666 -3763.81293 2060.20077 19.01649 1497.02874 DYNA INTERN> 689.38104 925.82387 0.00000 409.36342 284.03318 DYNA EXTERN> -1834.56197 -3724.33982 0.00000 -2532.89020 0.00000 DYNA PRESS> 0.00000 -998.01916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1121900 UPDECI: Nonbond update at step 1121920 UPDECI: Nonbond update at step 1121940 UPDECI: Nonbond update at step 1121960 UPDECI: Nonbond update at step 1121980 DYNA> 1122000 2244.00000 -3781.78911 2007.61611 -5789.40523 294.24156 DYNA PROP> 21.70956 -3763.95683 2068.11743 17.83228 2116.74295 DYNA INTERN> 670.51838 959.21223 0.00000 387.87275 313.48711 DYNA EXTERN> -1866.77360 -3715.81280 0.00000 -2537.90930 0.00000 DYNA PRESS> 0.00000 -1411.16197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2244.00000 -3785.41597 2034.48475 -5819.90072 298.17950 AVER PROP> 21.29880 -3765.86043 2093.15488 19.55553 2083.29990 AVER INTERN> 666.93366 940.96157 0.00000 374.38086 302.49337 AVER EXTERN> -1843.85883 -3702.31124 0.00000 -2558.50013 0.00000 AVER PRESS> 0.00000 -1388.86660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2244.00000 1.52251 24.69112 25.53619 3.61880 FLUC PROP> 0.23234 1.09844 23.96647 1.22213 710.82755 FLUC INTERN> 17.15437 21.46869 0.00000 16.18594 12.79835 FLUC EXTERN> 18.64271 15.65963 0.00000 10.54437 0.00000 FLUC PRESS> 0.00000 473.88503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.26673934E-03 2.26673934E-03 E AT STEP 0 : -3766.9949 -3766.9949 CORR. COEFFICIENT : 0.59571173 0.59571173 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1122000 2244.00000 -3781.78911 2007.61611 -5789.40523 294.24156 DYNA PROP> 21.70956 -3763.78911 2068.11743 18.00000 2116.74295 DYNA INTERN> 670.51838 959.21223 0.00000 387.87275 313.48711 DYNA EXTERN> -1866.77360 -3715.81280 0.00000 -2537.90930 0.00000 DYNA PRESS> 0.00000 -1411.16197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122000 UPDECI: Nonbond update at step 1122020 UPDECI: Nonbond update at step 1122040 UPDECI: Nonbond update at step 1122060 UPDECI: Nonbond update at step 1122080 DYNA> 1122100 2244.20000 -3783.67436 2030.80545 -5814.47981 297.64025 DYNA PROP> 21.32341 -3764.10400 2089.77491 19.57036 1967.57571 DYNA INTERN> 656.05406 930.82852 0.00000 381.09885 323.44099 DYNA EXTERN> -1807.16335 -3764.47690 0.00000 -2534.26197 0.00000 DYNA PRESS> 0.00000 -1311.71714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122100 UPDECI: Nonbond update at step 1122120 UPDECI: Nonbond update at step 1122140 UPDECI: Nonbond update at step 1122160 UPDECI: Nonbond update at step 1122180 DYNA> 1122200 2244.40000 -3781.75887 2008.69656 -5790.45544 294.39991 DYNA PROP> 21.59388 -3764.34720 2069.16208 17.41167 840.13887 DYNA INTERN> 645.74522 991.17690 0.00000 380.04518 285.64681 DYNA EXTERN> -1821.52636 -3736.90054 0.00000 -2534.64265 0.00000 DYNA PRESS> 0.00000 -560.09258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1122200 2244.40000 -3781.75887 2008.69656 -5790.45544 294.39991 DYNA PROP> 21.59388 -3764.03026 2069.16208 17.72862 840.13887 DYNA INTERN> 645.74522 991.17690 0.00000 380.04518 285.64681 DYNA EXTERN> -1821.52636 -3736.90054 0.00000 -2534.64265 0.00000 DYNA PRESS> 0.00000 -560.09258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122200 UPDECI: Nonbond update at step 1122220 UPDECI: Nonbond update at step 1122240 UPDECI: Nonbond update at step 1122260 UPDECI: Nonbond update at step 1122280 DYNA> 1122300 2244.60000 -3782.78816 2031.75895 -5814.54711 297.77999 DYNA PROP> 21.46728 -3763.65774 2090.64004 19.13042 1137.47863 DYNA INTERN> 672.81228 946.09489 0.00000 397.55325 277.56031 DYNA EXTERN> -1854.28226 -3720.08993 0.00000 -2534.19565 0.00000 DYNA PRESS> 0.00000 -758.31909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122300 UPDECI: Nonbond update at step 1122320 UPDECI: Nonbond update at step 1122340 UPDECI: Nonbond update at step 1122360 UPDECI: Nonbond update at step 1122380 DYNA> 1122400 2244.80000 -3783.88245 2062.74133 -5846.62379 302.32086 DYNA PROP> 21.19643 -3764.60222 2120.77929 19.28023 2113.78656 DYNA INTERN> 679.57622 931.02435 0.00000 368.20574 287.50348 DYNA EXTERN> -1827.36010 -3740.97306 0.00000 -2544.60041 0.00000 DYNA PRESS> 0.00000 -1409.19104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1122400 2244.80000 -3783.88245 2062.74133 -5846.62379 302.32086 DYNA PROP> 21.19643 -3765.85345 2120.77929 18.02900 2113.78656 DYNA INTERN> 679.57622 931.02435 0.00000 368.20574 287.50348 DYNA EXTERN> -1827.36010 -3740.97306 0.00000 -2544.60041 0.00000 DYNA PRESS> 0.00000 -1409.19104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122400 UPDECI: Nonbond update at step 1122420 UPDECI: Nonbond update at step 1122440 UPDECI: Nonbond update at step 1122460 UPDECI: Nonbond update at step 1122480 DYNA> 1122500 2245.00000 -3785.88178 2029.60561 -5815.48739 297.46440 DYNA PROP> 20.98011 -3764.92896 2086.51119 20.95282 2643.76117 DYNA INTERN> 658.42704 974.88237 0.00000 366.39689 306.61422 DYNA EXTERN> -1849.73577 -3710.79268 0.00000 -2561.27947 0.00000 DYNA PRESS> 0.00000 -1762.50745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122500 UPDECI: Nonbond update at step 1122520 UPDECI: Nonbond update at step 1122540 UPDECI: Nonbond update at step 1122560 UPDECI: Nonbond update at step 1122580 DYNA> 1122600 2245.20000 -3783.19709 2025.87665 -5809.07374 296.91787 DYNA PROP> 21.39038 -3763.68309 2085.23622 19.51401 2727.72948 DYNA INTERN> 679.32819 943.17496 0.00000 368.16318 294.58936 DYNA EXTERN> -1817.20523 -3724.32780 0.00000 -2552.79641 0.00000 DYNA PRESS> 0.00000 -1818.48632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1122600 2245.20000 -3783.19709 2025.87665 -5809.07374 296.91787 DYNA PROP> 21.39038 -3761.85243 2085.23622 21.34467 2727.72948 DYNA INTERN> 679.32819 943.17496 0.00000 368.16318 294.58936 DYNA EXTERN> -1817.20523 -3724.32780 0.00000 -2552.79641 0.00000 DYNA PRESS> 0.00000 -1818.48632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122600 UPDECI: Nonbond update at step 1122620 UPDECI: Nonbond update at step 1122640 UPDECI: Nonbond update at step 1122660 UPDECI: Nonbond update at step 1122680 DYNA> 1122700 2245.40000 -3782.33407 2043.94558 -5826.27965 299.56610 DYNA PROP> 21.41289 -3762.95851 2103.05613 19.37556 1970.71067 DYNA INTERN> 669.53297 928.99876 0.00000 399.15316 301.52760 DYNA EXTERN> -1849.32200 -3745.91696 0.00000 -2530.25318 0.00000 DYNA PRESS> 0.00000 -1313.80711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122700 UPDECI: Nonbond update at step 1122720 UPDECI: Nonbond update at step 1122740 UPDECI: Nonbond update at step 1122760 UPDECI: Nonbond update at step 1122780 DYNA> 1122800 2245.60000 -3782.69287 2033.42070 -5816.11357 298.02355 DYNA PROP> 21.45599 -3762.72196 2092.20680 19.97091 2201.35470 DYNA INTERN> 664.62417 942.66283 0.00000 386.71508 301.22400 DYNA EXTERN> -1852.67044 -3722.54256 0.00000 -2536.12666 0.00000 DYNA PRESS> 0.00000 -1467.56980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1122800 2245.60000 -3782.69287 2033.42070 -5816.11357 298.02355 DYNA PROP> 21.45599 -3764.54131 2092.20680 18.15156 2201.35470 DYNA INTERN> 664.62417 942.66283 0.00000 386.71508 301.22400 DYNA EXTERN> -1852.67044 -3722.54256 0.00000 -2536.12666 0.00000 DYNA PRESS> 0.00000 -1467.56980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122800 UPDECI: Nonbond update at step 1122820 UPDECI: Nonbond update at step 1122840 UPDECI: Nonbond update at step 1122860 UPDECI: Nonbond update at step 1122880 DYNA> 1122900 2245.80000 -3781.95023 2053.00495 -5834.95519 300.89387 DYNA PROP> 21.76282 -3762.98639 2113.16132 18.96384 1785.16942 DYNA INTERN> 688.80026 902.52156 0.00000 355.47671 296.33962 DYNA EXTERN> -1831.57986 -3702.65439 0.00000 -2543.85909 0.00000 DYNA PRESS> 0.00000 -1190.11295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1122900 UPDECI: Nonbond update at step 1122920 UPDECI: Nonbond update at step 1122940 UPDECI: Nonbond update at step 1122960 UPDECI: Nonbond update at step 1122980 DYNA> 1123000 2246.00000 -3782.54891 2015.15894 -5797.70786 295.34705 DYNA PROP> 21.66502 -3762.88994 2074.64225 19.65898 2524.18159 DYNA INTERN> 690.37153 915.38136 0.00000 396.51390 316.36721 DYNA EXTERN> -1864.16213 -3704.62578 0.00000 -2547.55395 0.00000 DYNA PRESS> 0.00000 -1682.78772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2246.00000 -3783.21873 2037.67356 -5820.89229 298.64686 AVER PROP> 21.36212 -3763.59868 2096.52830 19.62005 2074.40701 AVER INTERN> 672.50050 940.65181 0.00000 381.61438 299.87104 AVER EXTERN> -1848.11731 -3724.77407 0.00000 -2542.63864 0.00000 AVER PRESS> 0.00000 -1382.93801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2246.00000 1.16045 24.44605 24.97709 3.58288 FLUC PROP> 0.22027 0.73645 23.93297 1.07632 659.29275 FLUC INTERN> 17.00109 21.61670 0.00000 12.87706 12.50592 FLUC EXTERN> 18.98616 18.99212 0.00000 9.78262 0.00000 FLUC PRESS> 0.00000 439.52850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42490183E-03 1.42490183E-03 E AT STEP 0 : -3764.3118 -3764.3118 CORR. COEFFICIENT : 0.55853377 0.55853377 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1123000 2246.00000 -3782.54891 2015.15894 -5797.70786 295.34705 DYNA PROP> 21.66502 -3761.25375 2074.64225 21.29516 2524.18159 DYNA INTERN> 690.37153 915.38136 0.00000 396.51390 316.36721 DYNA EXTERN> -1864.16213 -3704.62578 0.00000 -2547.55395 0.00000 DYNA PRESS> 0.00000 -1682.78772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123000 UPDECI: Nonbond update at step 1123020 UPDECI: Nonbond update at step 1123040 UPDECI: Nonbond update at step 1123060 UPDECI: Nonbond update at step 1123080 DYNA> 1123100 2246.20000 -3780.75560 1970.56568 -5751.32128 288.81135 DYNA PROP> 22.04610 -3763.73386 2032.38828 17.02174 3028.49030 DYNA INTERN> 724.64031 920.61868 0.00000 393.98286 312.03158 DYNA EXTERN> -1835.75249 -3719.78381 0.00000 -2547.05840 0.00000 DYNA PRESS> 0.00000 -2018.99353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123100 UPDECI: Nonbond update at step 1123120 UPDECI: Nonbond update at step 1123140 UPDECI: Nonbond update at step 1123160 UPDECI: Nonbond update at step 1123180 DYNA> 1123200 2246.40000 -3782.45597 2027.97184 -5810.42780 297.22495 DYNA PROP> 21.63440 -3764.11289 2088.85167 18.34308 2311.31814 DYNA INTERN> 695.53490 967.85266 0.00000 360.97638 285.05879 DYNA EXTERN> -1825.88487 -3745.51219 0.00000 -2548.45348 0.00000 DYNA PRESS> 0.00000 -1540.87876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1123200 2246.40000 -3782.45597 2027.97184 -5810.42780 297.22495 DYNA PROP> 21.63440 -3763.24639 2088.85167 19.20958 2311.31814 DYNA INTERN> 695.53490 967.85266 0.00000 360.97638 285.05879 DYNA EXTERN> -1825.88487 -3745.51219 0.00000 -2548.45348 0.00000 DYNA PRESS> 0.00000 -1540.87876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123200 UPDECI: Nonbond update at step 1123220 UPDECI: Nonbond update at step 1123240 UPDECI: Nonbond update at step 1123260 UPDECI: Nonbond update at step 1123280 DYNA> 1123300 2246.60000 -3784.73333 2065.30010 -5850.03343 302.69587 DYNA PROP> 21.15147 -3762.98621 2122.79688 21.74712 1413.25551 DYNA INTERN> 655.30148 955.58274 0.00000 366.09691 314.81249 DYNA EXTERN> -1866.63013 -3735.46998 0.00000 -2539.72695 0.00000 DYNA PRESS> 0.00000 -942.17034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123300 UPDECI: Nonbond update at step 1123320 UPDECI: Nonbond update at step 1123340 UPDECI: Nonbond update at step 1123360 UPDECI: Nonbond update at step 1123380 DYNA> 1123400 2246.80000 -3781.53389 2038.25823 -5819.79213 298.73255 DYNA PROP> 21.59145 -3762.49623 2098.39191 19.03766 2434.32606 DYNA INTERN> 657.36478 946.49743 0.00000 384.53363 311.52096 DYNA EXTERN> -1861.76633 -3726.76168 0.00000 -2531.18090 0.00000 DYNA PRESS> 0.00000 -1622.88404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1123400 2246.80000 -3781.53389 2038.25823 -5819.79213 298.73255 DYNA PROP> 21.59145 -3765.89709 2098.39191 15.63681 2434.32606 DYNA INTERN> 657.36478 946.49743 0.00000 384.53363 311.52096 DYNA EXTERN> -1861.76633 -3726.76168 0.00000 -2531.18090 0.00000 DYNA PRESS> 0.00000 -1622.88404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123400 UPDECI: Nonbond update at step 1123420 UPDECI: Nonbond update at step 1123440 UPDECI: Nonbond update at step 1123460 UPDECI: Nonbond update at step 1123480 DYNA> 1123500 2247.00000 -3781.94362 2040.25883 -5822.20245 299.02576 DYNA PROP> 21.67571 -3763.61950 2100.57940 18.32412 2654.80209 DYNA INTERN> 676.75418 931.61423 0.00000 355.36345 318.37974 DYNA EXTERN> -1857.54132 -3700.75275 0.00000 -2546.01997 0.00000 DYNA PRESS> 0.00000 -1769.86806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123500 UPDECI: Nonbond update at step 1123520 UPDECI: Nonbond update at step 1123540 UPDECI: Nonbond update at step 1123560 UPDECI: Nonbond update at step 1123580 DYNA> 1123600 2247.20000 -3783.01380 2030.45243 -5813.46623 297.58851 DYNA PROP> 21.48513 -3763.49140 2089.86042 19.52240 1711.63597 DYNA INTERN> 666.86626 967.83958 0.00000 370.72116 304.33596 DYNA EXTERN> -1859.97131 -3703.91131 0.00000 -2559.34656 0.00000 DYNA PRESS> 0.00000 -1141.09065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1123600 2247.20000 -3783.01380 2030.45243 -5813.46623 297.58851 DYNA PROP> 21.48513 -3763.23484 2089.86042 19.77896 1711.63597 DYNA INTERN> 666.86626 967.83958 0.00000 370.72116 304.33596 DYNA EXTERN> -1859.97131 -3703.91131 0.00000 -2559.34656 0.00000 DYNA PRESS> 0.00000 -1141.09065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123600 UPDECI: Nonbond update at step 1123620 UPDECI: Nonbond update at step 1123640 UPDECI: Nonbond update at step 1123660 UPDECI: Nonbond update at step 1123680 DYNA> 1123700 2247.40000 -3781.61537 1979.25374 -5760.86911 290.08469 DYNA PROP> 21.56994 -3763.07967 2039.80338 18.53570 1987.94744 DYNA INTERN> 673.36907 977.70344 0.00000 393.39838 304.70220 DYNA EXTERN> -1841.83804 -3704.17367 0.00000 -2564.03050 0.00000 DYNA PRESS> 0.00000 -1325.29829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123700 UPDECI: Nonbond update at step 1123720 UPDECI: Nonbond update at step 1123740 UPDECI: Nonbond update at step 1123760 UPDECI: Nonbond update at step 1123780 DYNA> 1123800 2247.60000 -3783.09587 2042.98256 -5826.07843 299.42496 DYNA PROP> 21.17659 -3762.54573 2101.21607 20.55014 2589.55044 DYNA INTERN> 673.27036 918.09239 0.00000 363.36746 294.73451 DYNA EXTERN> -1830.39086 -3693.14921 0.00000 -2552.00308 0.00000 DYNA PRESS> 0.00000 -1726.36696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1123800 2247.60000 -3783.09587 2042.98256 -5826.07843 299.42496 DYNA PROP> 21.17659 -3760.12190 2101.21607 22.97397 2589.55044 DYNA INTERN> 673.27036 918.09239 0.00000 363.36746 294.73451 DYNA EXTERN> -1830.39086 -3693.14921 0.00000 -2552.00308 0.00000 DYNA PRESS> 0.00000 -1726.36696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123800 UPDECI: Nonbond update at step 1123820 UPDECI: Nonbond update at step 1123840 UPDECI: Nonbond update at step 1123860 UPDECI: Nonbond update at step 1123880 DYNA> 1123900 2247.80000 -3781.55975 2015.19739 -5796.75714 295.35269 DYNA PROP> 21.57387 -3763.28811 2074.86776 18.27164 2013.05144 DYNA INTERN> 669.03989 952.71051 0.00000 361.05485 294.71780 DYNA EXTERN> -1801.11101 -3706.91207 0.00000 -2566.25711 0.00000 DYNA PRESS> 0.00000 -1342.03429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1123900 UPDECI: Nonbond update at step 1123920 UPDECI: Nonbond update at step 1123940 UPDECI: Nonbond update at step 1123960 UPDECI: Nonbond update at step 1123980 DYNA> 1124000 2248.00000 -3782.45357 2022.06435 -5804.51792 296.35913 DYNA PROP> 21.46661 -3763.27025 2081.53122 19.18332 2022.95337 DYNA INTERN> 656.47875 943.22125 0.00000 391.62241 308.48678 DYNA EXTERN> -1800.62462 -3724.16891 0.00000 -2579.53359 0.00000 DYNA PRESS> 0.00000 -1348.63558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2248.00000 -3782.79001 2034.55486 -5817.34487 298.18977 AVER PROP> 21.43765 -3763.05297 2093.77028 19.73704 2054.20485 AVER INTERN> 672.52676 938.50403 0.00000 372.08037 300.48545 AVER EXTERN> -1843.80206 -3705.20381 0.00000 -2551.93561 0.00000 AVER PRESS> 0.00000 -1369.46990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2248.00000 1.12885 23.69851 24.35978 3.47332 FLUC PROP> 0.22196 0.42323 23.12184 1.14961 702.92332 FLUC INTERN> 17.04455 23.16542 0.00000 14.57859 11.58270 FLUC EXTERN> 23.39264 19.02020 0.00000 13.55753 0.00000 FLUC PRESS> 0.00000 468.61555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.36141103E-04 4.36141103E-04 E AT STEP 0 : -3763.2713 -3763.2713 CORR. COEFFICIENT : 0.29748076 0.29748076 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1124000 2248.00000 -3782.45357 2022.06435 -5804.51792 296.35913 DYNA PROP> 21.46661 -3765.38221 2081.53122 17.07137 2022.95337 DYNA INTERN> 656.47875 943.22125 0.00000 391.62241 308.48678 DYNA EXTERN> -1800.62462 -3724.16891 0.00000 -2579.53359 0.00000 DYNA PRESS> 0.00000 -1348.63558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124000 UPDECI: Nonbond update at step 1124020 UPDECI: Nonbond update at step 1124040 UPDECI: Nonbond update at step 1124060 UPDECI: Nonbond update at step 1124080 DYNA> 1124100 2248.20000 -3782.85084 2022.14125 -5804.99209 296.37040 DYNA PROP> 21.44716 -3763.69887 2081.47656 19.15197 950.39675 DYNA INTERN> 658.70761 950.49369 0.00000 375.05294 303.50788 DYNA EXTERN> -1836.42341 -3675.86801 0.00000 -2580.46280 0.00000 DYNA PRESS> 0.00000 -633.59783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124100 UPDECI: Nonbond update at step 1124120 UPDECI: Nonbond update at step 1124140 UPDECI: Nonbond update at step 1124160 UPDECI: Nonbond update at step 1124180 DYNA> 1124200 2248.40000 -3783.40124 2041.09234 -5824.49359 299.14792 DYNA PROP> 21.21518 -3763.75313 2099.66738 19.64812 1445.47663 DYNA INTERN> 661.32839 973.85215 0.00000 349.80897 301.84606 DYNA EXTERN> -1829.72599 -3705.50427 0.00000 -2576.09890 0.00000 DYNA PRESS> 0.00000 -963.65109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1124200 2248.40000 -3783.40124 2041.09234 -5824.49359 299.14792 DYNA PROP> 21.21518 -3763.21832 2099.66738 20.18292 1445.47663 DYNA INTERN> 661.32839 973.85215 0.00000 349.80897 301.84606 DYNA EXTERN> -1829.72599 -3705.50427 0.00000 -2576.09890 0.00000 DYNA PRESS> 0.00000 -963.65109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124200 UPDECI: Nonbond update at step 1124220 UPDECI: Nonbond update at step 1124240 UPDECI: Nonbond update at step 1124260 UPDECI: Nonbond update at step 1124280 DYNA> 1124300 2248.60000 -3781.14156 2011.72361 -5792.86517 294.84356 DYNA PROP> 21.64112 -3763.52711 2072.15432 17.61446 2045.22143 DYNA INTERN> 705.28598 900.94666 0.00000 355.46554 303.04115 DYNA EXTERN> -1796.82973 -3691.99115 0.00000 -2568.78364 0.00000 DYNA PRESS> 0.00000 -1363.48095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124300 UPDECI: Nonbond update at step 1124320 UPDECI: Nonbond update at step 1124340 UPDECI: Nonbond update at step 1124360 UPDECI: Nonbond update at step 1124380 DYNA> 1124400 2248.80000 -3782.85010 2052.88173 -5835.73183 300.87581 DYNA PROP> 21.35388 -3762.81092 2111.91352 20.03919 1843.79932 DYNA INTERN> 652.74023 943.28708 0.00000 352.66365 297.18539 DYNA EXTERN> -1788.79128 -3720.54228 0.00000 -2572.27463 0.00000 DYNA PRESS> 0.00000 -1229.19955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1124400 2248.80000 -3782.85010 2052.88173 -5835.73183 300.87581 DYNA PROP> 21.35388 -3763.47242 2111.91352 19.37769 1843.79932 DYNA INTERN> 652.74023 943.28708 0.00000 352.66365 297.18539 DYNA EXTERN> -1788.79128 -3720.54228 0.00000 -2572.27463 0.00000 DYNA PRESS> 0.00000 -1229.19955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124400 UPDECI: Nonbond update at step 1124420 UPDECI: Nonbond update at step 1124440 UPDECI: Nonbond update at step 1124460 UPDECI: Nonbond update at step 1124480 DYNA> 1124500 2249.00000 -3782.67432 1987.39385 -5770.06817 291.27773 DYNA PROP> 21.42901 -3762.93590 2046.87553 19.73843 2341.05725 DYNA INTERN> 688.79190 899.26558 0.00000 391.03399 303.62466 DYNA EXTERN> -1780.64451 -3683.22415 0.00000 -2588.91565 0.00000 DYNA PRESS> 0.00000 -1560.70484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124500 UPDECI: Nonbond update at step 1124520 UPDECI: Nonbond update at step 1124540 UPDECI: Nonbond update at step 1124560 UPDECI: Nonbond update at step 1124580 DYNA> 1124600 2249.20000 -3781.82604 2012.68730 -5794.51335 294.98480 DYNA PROP> 21.36960 -3762.16746 2071.76065 19.65858 2662.50586 DYNA INTERN> 672.42658 898.45570 0.00000 373.17993 304.72331 DYNA EXTERN> -1783.41725 -3696.92329 0.00000 -2562.95832 0.00000 DYNA PRESS> 0.00000 -1775.00391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1124600 2249.20000 -3781.82604 2012.68730 -5794.51335 294.98480 DYNA PROP> 21.36960 -3762.28723 2071.76065 19.53882 2662.50586 DYNA INTERN> 672.42658 898.45570 0.00000 373.17993 304.72331 DYNA EXTERN> -1783.41725 -3696.92329 0.00000 -2562.95832 0.00000 DYNA PRESS> 0.00000 -1775.00391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124600 UPDECI: Nonbond update at step 1124620 UPDECI: Nonbond update at step 1124640 UPDECI: Nonbond update at step 1124660 UPDECI: Nonbond update at step 1124680 DYNA> 1124700 2249.40000 -3779.74237 2020.76167 -5800.50404 296.16820 DYNA PROP> 21.47324 -3761.22580 2080.58013 18.51657 1097.81331 DYNA INTERN> 654.99178 956.89358 0.00000 387.52813 304.59153 DYNA EXTERN> -1839.97800 -3715.63227 0.00000 -2548.89879 0.00000 DYNA PRESS> 0.00000 -731.87554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124700 UPDECI: Nonbond update at step 1124720 UPDECI: Nonbond update at step 1124740 UPDECI: Nonbond update at step 1124760 UPDECI: Nonbond update at step 1124780 DYNA> 1124800 2249.60000 -3779.17857 1994.65771 -5773.83628 292.34234 DYNA PROP> 21.39347 -3760.54495 2053.51450 18.63361 870.16118 DYNA INTERN> 658.78907 950.95384 0.00000 373.15633 331.18191 DYNA EXTERN> -1858.30629 -3691.75773 0.00000 -2537.85342 0.00000 DYNA PRESS> 0.00000 -580.10745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1124800 2249.60000 -3779.17857 1994.65771 -5773.83628 292.34234 DYNA PROP> 21.39347 -3765.56419 2053.51450 13.61437 870.16118 DYNA INTERN> 658.78907 950.95384 0.00000 373.15633 331.18191 DYNA EXTERN> -1858.30629 -3691.75773 0.00000 -2537.85342 0.00000 DYNA PRESS> 0.00000 -580.10745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124800 UPDECI: Nonbond update at step 1124820 UPDECI: Nonbond update at step 1124840 UPDECI: Nonbond update at step 1124860 UPDECI: Nonbond update at step 1124880 DYNA> 1124900 2249.80000 -3779.88137 2063.50290 -5843.38426 302.43247 DYNA PROP> 21.32655 -3760.22734 2121.82329 19.65403 2111.52208 DYNA INTERN> 693.24001 919.93645 0.00000 367.82996 302.91321 DYNA EXTERN> -1868.16788 -3723.90102 0.00000 -2535.23499 0.00000 DYNA PRESS> 0.00000 -1407.68138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1124900 UPDECI: Nonbond update at step 1124920 UPDECI: Nonbond update at step 1124940 UPDECI: Nonbond update at step 1124960 UPDECI: Nonbond update at step 1124980 DYNA> 1125000 2250.00000 -3778.62312 2041.48042 -5820.10354 299.20480 DYNA PROP> 21.45852 -3759.70340 2100.80747 18.91973 2172.22659 DYNA INTERN> 660.52010 977.33049 0.00000 342.75270 312.68091 DYNA EXTERN> -1877.02521 -3694.66681 0.00000 -2541.69572 0.00000 DYNA PRESS> 0.00000 -1448.15106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2250.00000 -3781.81676 2029.41710 -5811.23386 297.43677 AVER PROP> 21.33839 -3762.19003 2088.29192 19.62673 2178.36080 AVER INTERN> 668.83449 936.75105 0.00000 368.02582 300.95907 AVER EXTERN> -1821.94048 -3699.31345 0.00000 -2564.55036 0.00000 AVER PRESS> 0.00000 -1452.24053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2250.00000 1.78258 26.64609 27.12335 3.90532 FLUC PROP> 0.23786 1.32402 25.98076 1.23920 758.03931 FLUC INTERN> 18.13468 20.79688 0.00000 12.72234 12.78830 FLUC EXTERN> 27.13518 20.31262 0.00000 17.78011 0.00000 FLUC PRESS> 0.00000 505.35954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.32632889E-03 4.32632889E-03 E AT STEP 0 : -3764.3554 -3764.3554 CORR. COEFFICIENT : 0.94326296 0.94326296 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1125000 2250.00000 -3778.62312 2041.48042 -5820.10354 299.20480 DYNA PROP> 21.45852 -3752.53035 2100.80747 26.09278 2172.22659 DYNA INTERN> 660.52010 977.33049 0.00000 342.75270 312.68091 DYNA EXTERN> -1877.02521 -3694.66681 0.00000 -2541.69572 0.00000 DYNA PRESS> 0.00000 -1448.15106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125000 UPDECI: Nonbond update at step 1125020 UPDECI: Nonbond update at step 1125040 UPDECI: Nonbond update at step 1125060 UPDECI: Nonbond update at step 1125080 DYNA> 1125100 2250.20000 -3779.80968 2032.59160 -5812.40128 297.90203 DYNA PROP> 21.34990 -3760.10346 2091.39628 19.70622 2549.30309 DYNA INTERN> 678.87531 951.46538 0.00000 367.16223 300.89881 DYNA EXTERN> -1840.37233 -3736.08676 0.00000 -2534.34392 0.00000 DYNA PRESS> 0.00000 -1699.53539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125100 UPDECI: Nonbond update at step 1125120 UPDECI: Nonbond update at step 1125140 UPDECI: Nonbond update at step 1125160 UPDECI: Nonbond update at step 1125180 DYNA> 1125200 2250.40000 -3780.26597 2082.30439 -5862.57036 305.18807 DYNA PROP> 21.16229 -3759.86273 2140.58212 20.40323 2821.72299 DYNA INTERN> 656.10650 942.31247 0.00000 345.35381 302.36586 DYNA EXTERN> -1875.44810 -3689.32106 0.00000 -2543.93984 0.00000 DYNA PRESS> 0.00000 -1881.14866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1125200 2250.40000 -3780.26597 2082.30439 -5862.57036 305.18807 DYNA PROP> 21.16229 -3756.93908 2140.58212 23.32688 2821.72299 DYNA INTERN> 656.10650 942.31247 0.00000 345.35381 302.36586 DYNA EXTERN> -1875.44810 -3689.32106 0.00000 -2543.93984 0.00000 DYNA PRESS> 0.00000 -1881.14866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125200 UPDECI: Nonbond update at step 1125220 UPDECI: Nonbond update at step 1125240 UPDECI: Nonbond update at step 1125260 UPDECI: Nonbond update at step 1125280 DYNA> 1125300 2250.60000 -3780.46273 2057.95169 -5838.41442 301.61887 DYNA PROP> 20.96647 -3759.54696 2115.05372 20.91577 2069.80006 DYNA INTERN> 667.64595 975.43989 0.00000 365.39406 289.39097 DYNA EXTERN> -1921.10224 -3660.60853 0.00000 -2554.57452 0.00000 DYNA PRESS> 0.00000 -1379.86670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125300 UPDECI: Nonbond update at step 1125320 UPDECI: Nonbond update at step 1125340 UPDECI: Nonbond update at step 1125360 UPDECI: Nonbond update at step 1125380 DYNA> 1125400 2250.80000 -3781.13268 2061.43401 -5842.56669 302.12925 DYNA PROP> 21.07182 -3760.35993 2118.31888 20.77275 2947.93663 DYNA INTERN> 666.85692 922.03322 0.00000 357.63150 294.03024 DYNA EXTERN> -1859.50931 -3659.41938 0.00000 -2564.18987 0.00000 DYNA PRESS> 0.00000 -1965.29109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1125400 2250.80000 -3781.13268 2061.43401 -5842.56669 302.12925 DYNA PROP> 21.07182 -3770.00631 2118.31888 11.12637 2947.93663 DYNA INTERN> 666.85692 922.03322 0.00000 357.63150 294.03024 DYNA EXTERN> -1859.50931 -3659.41938 0.00000 -2564.18987 0.00000 DYNA PRESS> 0.00000 -1965.29109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125400 UPDECI: Nonbond update at step 1125420 UPDECI: Nonbond update at step 1125440 UPDECI: Nonbond update at step 1125460 UPDECI: Nonbond update at step 1125480 DYNA> 1125500 2251.00000 -3779.69487 2032.53607 -5812.23094 297.89389 DYNA PROP> 20.96349 -3759.42509 2090.10567 20.26978 1777.46565 DYNA INTERN> 631.36363 963.65797 0.00000 386.64026 305.64774 DYNA EXTERN> -1882.77850 -3666.92055 0.00000 -2549.84149 0.00000 DYNA PRESS> 0.00000 -1184.97710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125500 UPDECI: Nonbond update at step 1125520 UPDECI: Nonbond update at step 1125540 UPDECI: Nonbond update at step 1125560 UPDECI: Nonbond update at step 1125580 DYNA> 1125600 2251.20000 -3779.34042 2029.42012 -5808.76053 297.43721 DYNA PROP> 21.01949 -3758.75919 2086.91302 20.58123 2742.98207 DYNA INTERN> 625.45394 932.56386 0.00000 394.35887 323.60554 DYNA EXTERN> -1878.77448 -3664.51195 0.00000 -2541.45632 0.00000 DYNA PRESS> 0.00000 -1828.65472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1125600 2251.20000 -3779.34042 2029.42012 -5808.76053 297.43721 DYNA PROP> 21.01949 -3761.46623 2086.91302 17.87418 2742.98207 DYNA INTERN> 625.45394 932.56386 0.00000 394.35887 323.60554 DYNA EXTERN> -1878.77448 -3664.51195 0.00000 -2541.45632 0.00000 DYNA PRESS> 0.00000 -1828.65472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125600 UPDECI: Nonbond update at step 1125620 UPDECI: Nonbond update at step 1125640 UPDECI: Nonbond update at step 1125660 UPDECI: Nonbond update at step 1125680 DYNA> 1125700 2251.40000 -3776.80982 2027.83196 -5804.64178 297.20444 DYNA PROP> 21.38910 -3758.16803 2086.67277 18.64179 769.68155 DYNA INTERN> 646.91878 935.91401 0.00000 393.66764 322.74013 DYNA EXTERN> -1873.23996 -3699.66180 0.00000 -2530.98059 0.00000 DYNA PRESS> 0.00000 -513.12103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125700 UPDECI: Nonbond update at step 1125720 UPDECI: Nonbond update at step 1125740 UPDECI: Nonbond update at step 1125760 UPDECI: Nonbond update at step 1125780 DYNA> 1125800 2251.60000 -3778.39049 2068.82335 -5847.21384 303.21225 DYNA PROP> 21.12483 -3758.88522 2127.03604 19.50527 2870.71998 DYNA INTERN> 673.09387 919.24665 0.00000 383.96266 314.13118 DYNA EXTERN> -1895.10049 -3711.79000 0.00000 -2530.75771 0.00000 DYNA PRESS> 0.00000 -1913.81332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1125800 2251.60000 -3778.39049 2068.82335 -5847.21384 303.21225 DYNA PROP> 21.12483 -3762.55752 2127.03604 15.83296 2870.71998 DYNA INTERN> 673.09387 919.24665 0.00000 383.96266 314.13118 DYNA EXTERN> -1895.10049 -3711.79000 0.00000 -2530.75771 0.00000 DYNA PRESS> 0.00000 -1913.81332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125800 UPDECI: Nonbond update at step 1125820 UPDECI: Nonbond update at step 1125840 UPDECI: Nonbond update at step 1125860 UPDECI: Nonbond update at step 1125880 DYNA> 1125900 2251.80000 -3778.07814 2038.19972 -5816.27786 298.72397 DYNA PROP> 21.34967 -3759.03898 2097.14549 19.03916 1351.26428 DYNA INTERN> 683.36692 954.12206 0.00000 379.27417 289.20244 DYNA EXTERN> -1880.21923 -3701.76907 0.00000 -2540.25515 0.00000 DYNA PRESS> 0.00000 -900.84285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1125900 UPDECI: Nonbond update at step 1125920 UPDECI: Nonbond update at step 1125940 UPDECI: Nonbond update at step 1125960 UPDECI: Nonbond update at step 1125980 DYNA> 1126000 2252.00000 -3780.57088 2071.09591 -5851.66678 303.54532 DYNA PROP> 21.07418 -3759.18273 2127.77703 21.38815 805.67869 DYNA INTERN> 652.11687 929.36361 0.00000 382.41959 310.00444 DYNA EXTERN> -1845.53585 -3738.40668 0.00000 -2541.62875 0.00000 DYNA PRESS> 0.00000 -537.11912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2252.00000 -3778.88192 2040.57409 -5819.45601 299.07197 AVER PROP> 21.25583 -3759.41040 2098.98759 19.47153 2036.87940 AVER INTERN> 665.18683 943.33871 0.00000 374.30774 302.57685 AVER EXTERN> -1861.28552 -3701.19555 0.00000 -2542.38507 0.00000 AVER PRESS> 0.00000 -1357.91960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2252.00000 1.32053 24.08507 24.84895 3.52997 FLUC PROP> 0.23128 0.66263 23.38827 1.24012 698.29957 FLUC INTERN> 17.46743 21.70288 0.00000 12.18989 13.44899 FLUC EXTERN> 21.10757 26.46866 0.00000 10.12047 0.00000 FLUC PRESS> 0.00000 465.53305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54691886E-03 1.54691886E-03 E AT STEP 0 : -3760.1846 -3760.1846 CORR. COEFFICIENT : 0.67391476 0.67391476 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1126000 2252.00000 -3780.57088 2071.09591 -5851.66678 303.54532 DYNA PROP> 21.07418 -3758.87411 2127.77703 21.69676 805.67869 DYNA INTERN> 652.11687 929.36361 0.00000 382.41959 310.00444 DYNA EXTERN> -1845.53585 -3738.40668 0.00000 -2541.62875 0.00000 DYNA PRESS> 0.00000 -537.11912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126000 UPDECI: Nonbond update at step 1126020 UPDECI: Nonbond update at step 1126040 UPDECI: Nonbond update at step 1126060 UPDECI: Nonbond update at step 1126080 DYNA> 1126100 2252.20000 -3779.73438 2016.80504 -5796.53942 295.58831 DYNA PROP> 21.31323 -3760.65671 2075.46020 19.07767 1697.35200 DYNA INTERN> 671.23562 944.71695 0.00000 368.84218 293.30776 DYNA EXTERN> -1804.78275 -3719.38345 0.00000 -2550.47573 0.00000 DYNA PRESS> 0.00000 -1131.56800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126100 UPDECI: Nonbond update at step 1126120 UPDECI: Nonbond update at step 1126140 UPDECI: Nonbond update at step 1126160 UPDECI: Nonbond update at step 1126180 DYNA> 1126200 2252.40000 -3783.41555 2052.73975 -5836.15530 300.85500 DYNA PROP> 20.95869 -3760.95007 2108.68983 22.46548 1677.10808 DYNA INTERN> 663.10049 917.28131 0.00000 379.25611 285.71516 DYNA EXTERN> -1818.97516 -3699.04248 0.00000 -2563.49072 0.00000 DYNA PRESS> 0.00000 -1118.07205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1126200 2252.40000 -3783.41555 2052.73975 -5836.15530 300.85500 DYNA PROP> 20.95869 -3770.44472 2108.68983 12.97083 1677.10808 DYNA INTERN> 663.10049 917.28131 0.00000 379.25611 285.71516 DYNA EXTERN> -1818.97516 -3699.04248 0.00000 -2563.49072 0.00000 DYNA PRESS> 0.00000 -1118.07205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126200 UPDECI: Nonbond update at step 1126220 UPDECI: Nonbond update at step 1126240 UPDECI: Nonbond update at step 1126260 UPDECI: Nonbond update at step 1126280 DYNA> 1126300 2252.60000 -3781.43285 2047.38584 -5828.81869 300.07031 DYNA PROP> 21.18736 -3762.05596 2105.74792 19.37689 3002.87407 DYNA INTERN> 664.63644 933.41621 0.00000 368.67756 313.26669 DYNA EXTERN> -1832.91854 -3697.30201 0.00000 -2578.59502 0.00000 DYNA PRESS> 0.00000 -2001.91605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126300 UPDECI: Nonbond update at step 1126320 UPDECI: Nonbond update at step 1126340 UPDECI: Nonbond update at step 1126360 UPDECI: Nonbond update at step 1126380 DYNA> 1126400 2252.80000 -3781.03959 1990.71526 -5771.75485 291.76452 DYNA PROP> 21.24955 -3761.94937 2049.37690 19.09022 1978.79759 DYNA INTERN> 688.16777 962.28448 0.00000 362.01251 310.77488 DYNA EXTERN> -1843.27178 -3673.81311 0.00000 -2577.90961 0.00000 DYNA PRESS> 0.00000 -1319.19839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1126400 2252.80000 -3781.03959 1990.71526 -5771.75485 291.76452 DYNA PROP> 21.24955 -3754.44546 2049.37690 26.59413 1978.79759 DYNA INTERN> 688.16777 962.28448 0.00000 362.01251 310.77488 DYNA EXTERN> -1843.27178 -3673.81311 0.00000 -2577.90961 0.00000 DYNA PRESS> 0.00000 -1319.19839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126400 UPDECI: Nonbond update at step 1126420 UPDECI: Nonbond update at step 1126440 UPDECI: Nonbond update at step 1126460 UPDECI: Nonbond update at step 1126480 DYNA> 1126500 2253.00000 -3781.23466 2068.68816 -5849.92282 303.19244 DYNA PROP> 21.17410 -3761.23977 2126.17764 19.99489 1931.53807 DYNA INTERN> 658.27474 900.23924 0.00000 377.94431 284.60434 DYNA EXTERN> -1814.47910 -3685.87930 0.00000 -2570.62706 0.00000 DYNA PRESS> 0.00000 -1287.69205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126500 UPDECI: Nonbond update at step 1126520 UPDECI: Nonbond update at step 1126540 UPDECI: Nonbond update at step 1126560 UPDECI: Nonbond update at step 1126580 DYNA> 1126600 2253.20000 -3780.62187 2051.30415 -5831.92602 300.64459 DYNA PROP> 21.37700 -3761.58084 2110.04142 19.04103 3510.24325 DYNA INTERN> 711.93840 927.04824 0.00000 343.94667 275.48050 DYNA EXTERN> -1803.86787 -3704.35734 0.00000 -2582.11462 0.00000 DYNA PRESS> 0.00000 -2340.16217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1126600 2253.20000 -3780.62187 2051.30415 -5831.92602 300.64459 DYNA PROP> 21.37700 -3761.87485 2110.04142 18.74702 3510.24325 DYNA INTERN> 711.93840 927.04824 0.00000 343.94667 275.48050 DYNA EXTERN> -1803.86787 -3704.35734 0.00000 -2582.11462 0.00000 DYNA PRESS> 0.00000 -2340.16217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126600 UPDECI: Nonbond update at step 1126620 UPDECI: Nonbond update at step 1126640 UPDECI: Nonbond update at step 1126660 UPDECI: Nonbond update at step 1126680 DYNA> 1126700 2253.40000 -3781.35170 2053.65330 -5835.00500 300.98889 DYNA PROP> 21.27758 -3761.64592 2112.01958 19.70578 2166.56892 DYNA INTERN> 676.35492 930.55634 0.00000 357.57016 284.36017 DYNA EXTERN> -1823.78862 -3692.96569 0.00000 -2567.09229 0.00000 DYNA PRESS> 0.00000 -1444.37928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126700 UPDECI: Nonbond update at step 1126720 UPDECI: Nonbond update at step 1126740 UPDECI: Nonbond update at step 1126760 UPDECI: Nonbond update at step 1126780 DYNA> 1126800 2253.60000 -3783.90156 2074.42065 -5858.32221 304.03261 DYNA PROP> 20.65702 -3760.81982 2129.36499 23.08174 2469.05436 DYNA INTERN> 655.94170 914.34816 0.00000 372.30117 277.90482 DYNA EXTERN> -1817.95251 -3683.80787 0.00000 -2577.05768 0.00000 DYNA PRESS> 0.00000 -1646.03624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1126800 2253.60000 -3783.90156 2074.42065 -5858.32221 304.03261 DYNA PROP> 20.65702 -3768.73395 2129.36499 15.16761 2469.05436 DYNA INTERN> 655.94170 914.34816 0.00000 372.30117 277.90482 DYNA EXTERN> -1817.95251 -3683.80787 0.00000 -2577.05768 0.00000 DYNA PRESS> 0.00000 -1646.03624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126800 UPDECI: Nonbond update at step 1126820 UPDECI: Nonbond update at step 1126840 UPDECI: Nonbond update at step 1126860 UPDECI: Nonbond update at step 1126880 DYNA> 1126900 2253.80000 -3780.75699 2015.17773 -5795.93472 295.34981 DYNA PROP> 21.38041 -3762.07531 2074.36386 18.68168 2073.36729 DYNA INTERN> 664.89628 977.64217 0.00000 355.67970 302.17224 DYNA EXTERN> -1824.39280 -3684.50203 0.00000 -2587.43028 0.00000 DYNA PRESS> 0.00000 -1382.24486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1126900 UPDECI: Nonbond update at step 1126920 UPDECI: Nonbond update at step 1126940 UPDECI: Nonbond update at step 1126960 UPDECI: Nonbond update at step 1126980 DYNA> 1127000 2254.00000 -3782.25685 2080.08697 -5862.34382 304.86308 DYNA PROP> 21.04215 -3760.75910 2137.43682 21.49775 2060.23169 DYNA INTERN> 665.63383 951.20577 0.00000 356.85878 294.23599 DYNA EXTERN> -1861.97145 -3698.03673 0.00000 -2570.27002 0.00000 DYNA PRESS> 0.00000 -1373.48779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2254.00000 -3780.82397 2036.15768 -5816.98165 298.42469 AVER PROP> 21.25455 -3761.35835 2094.56231 19.46562 2098.31158 AVER INTERN> 668.94841 940.05039 0.00000 367.58491 303.14735 AVER EXTERN> -1822.28568 -3703.56389 0.00000 -2570.86315 0.00000 AVER PRESS> 0.00000 -1398.87439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2254.00000 1.48742 25.56750 26.51701 3.74724 FLUC PROP> 0.27900 0.57643 24.65620 1.51271 707.39401 FLUC INTERN> 19.04476 19.78146 0.00000 11.70647 12.06618 FLUC EXTERN> 17.77754 20.01983 0.00000 11.71287 0.00000 FLUC PRESS> 0.00000 471.59601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.01708320E-04 -7.01708320E-04 E AT STEP 0 : -3761.0071 -3761.0071 CORR. COEFFICIENT : -0.35141691 -0.35141691 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1127000 2254.00000 -3782.25685 2080.08697 -5862.34382 304.86308 DYNA PROP> 21.04215 -3769.13774 2137.43682 13.11911 2060.23169 DYNA INTERN> 665.63383 951.20577 0.00000 356.85878 294.23599 DYNA EXTERN> -1861.97145 -3698.03673 0.00000 -2570.27002 0.00000 DYNA PRESS> 0.00000 -1373.48779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127000 UPDECI: Nonbond update at step 1127020 UPDECI: Nonbond update at step 1127040 UPDECI: Nonbond update at step 1127060 UPDECI: Nonbond update at step 1127080 DYNA> 1127100 2254.20000 -3778.69087 2027.75602 -5806.44688 297.19331 DYNA PROP> 21.59430 -3760.04263 2087.91863 18.64824 1477.68175 DYNA INTERN> 697.94108 943.53697 0.00000 372.71417 285.55303 DYNA EXTERN> -1832.03806 -3720.02997 0.00000 -2554.12411 0.00000 DYNA PRESS> 0.00000 -985.12117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127100 UPDECI: Nonbond update at step 1127120 UPDECI: Nonbond update at step 1127140 UPDECI: Nonbond update at step 1127160 UPDECI: Nonbond update at step 1127180 DYNA> 1127200 2254.40000 -3780.36096 2035.24816 -5815.60912 298.29138 DYNA PROP> 21.23240 -3760.27746 2093.24382 20.08350 2356.61416 DYNA INTERN> 692.63525 960.01424 0.00000 341.98518 308.86440 DYNA EXTERN> -1855.62510 -3697.31669 0.00000 -2566.16640 0.00000 DYNA PRESS> 0.00000 -1571.07611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1127200 2254.40000 -3780.36096 2035.24816 -5815.60912 298.29138 DYNA PROP> 21.23240 -3762.52937 2093.24382 17.83159 2356.61416 DYNA INTERN> 692.63525 960.01424 0.00000 341.98518 308.86440 DYNA EXTERN> -1855.62510 -3697.31669 0.00000 -2566.16640 0.00000 DYNA PRESS> 0.00000 -1571.07611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127200 UPDECI: Nonbond update at step 1127220 UPDECI: Nonbond update at step 1127240 UPDECI: Nonbond update at step 1127260 UPDECI: Nonbond update at step 1127280 DYNA> 1127300 2254.60000 -3780.30565 1996.91233 -5777.21797 292.67278 DYNA PROP> 21.18908 -3759.52254 2054.67765 20.78311 1942.07775 DYNA INTERN> 665.16474 973.92013 0.00000 364.05211 334.50293 DYNA EXTERN> -1810.93081 -3752.79246 0.00000 -2551.13463 0.00000 DYNA PRESS> 0.00000 -1294.71850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127300 UPDECI: Nonbond update at step 1127320 UPDECI: Nonbond update at step 1127340 UPDECI: Nonbond update at step 1127360 UPDECI: Nonbond update at step 1127380 DYNA> 1127400 2254.80000 -3777.57504 2013.96968 -5791.54472 295.17275 DYNA PROP> 21.82513 -3759.69059 2074.65429 17.88446 2242.57341 DYNA INTERN> 695.99180 967.21254 0.00000 355.42487 286.23888 DYNA EXTERN> -1809.40902 -3733.15482 0.00000 -2553.84897 0.00000 DYNA PRESS> 0.00000 -1495.04894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1127400 2254.80000 -3777.57504 2013.96968 -5791.54472 295.17275 DYNA PROP> 21.82513 -3759.82548 2074.65429 17.74956 2242.57341 DYNA INTERN> 695.99180 967.21254 0.00000 355.42487 286.23888 DYNA EXTERN> -1809.40902 -3733.15482 0.00000 -2553.84897 0.00000 DYNA PRESS> 0.00000 -1495.04894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127400 UPDECI: Nonbond update at step 1127420 UPDECI: Nonbond update at step 1127440 UPDECI: Nonbond update at step 1127460 UPDECI: Nonbond update at step 1127480 DYNA> 1127500 2255.00000 -3781.71444 2077.99994 -5859.71438 304.55720 DYNA PROP> 21.16226 -3760.14755 2134.90871 21.56689 1980.50546 DYNA INTERN> 660.11150 910.84578 0.00000 349.54375 302.61993 DYNA EXTERN> -1834.31171 -3697.46923 0.00000 -2551.05441 0.00000 DYNA PRESS> 0.00000 -1320.33698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127500 UPDECI: Nonbond update at step 1127520 UPDECI: Nonbond update at step 1127540 UPDECI: Nonbond update at step 1127560 UPDECI: Nonbond update at step 1127580 DYNA> 1127600 2255.20000 -3778.02631 1960.93394 -5738.96025 287.39969 DYNA PROP> 21.64070 -3760.13988 2020.89971 17.88643 3811.74876 DYNA INTERN> 714.69825 962.31221 0.00000 377.19879 322.95407 DYNA EXTERN> -1857.85571 -3697.58273 0.00000 -2560.68512 0.00000 DYNA PRESS> 0.00000 -2541.16584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1127600 2255.20000 -3778.02631 1960.93394 -5738.96025 287.39969 DYNA PROP> 21.64070 -3761.96818 2020.89971 16.05813 3811.74876 DYNA INTERN> 714.69825 962.31221 0.00000 377.19879 322.95407 DYNA EXTERN> -1857.85571 -3697.58273 0.00000 -2560.68512 0.00000 DYNA PRESS> 0.00000 -2541.16584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127600 UPDECI: Nonbond update at step 1127620 UPDECI: Nonbond update at step 1127640 UPDECI: Nonbond update at step 1127660 UPDECI: Nonbond update at step 1127680 DYNA> 1127700 2255.40000 -3778.67756 1998.46091 -5777.13847 292.89975 DYNA PROP> 21.84647 -3760.01236 2058.43069 18.66520 1389.16844 DYNA INTERN> 702.24833 951.13695 0.00000 356.68445 308.53896 DYNA EXTERN> -1804.19343 -3743.69960 0.00000 -2547.85413 0.00000 DYNA PRESS> 0.00000 -926.11229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127700 UPDECI: Nonbond update at step 1127720 UPDECI: Nonbond update at step 1127740 UPDECI: Nonbond update at step 1127760 UPDECI: Nonbond update at step 1127780 DYNA> 1127800 2255.60000 -3780.25576 2085.20864 -5865.46440 305.61372 DYNA PROP> 21.18226 -3760.03516 2143.15315 20.22060 3951.90042 DYNA INTERN> 687.89940 880.23319 0.00000 363.69053 320.89042 DYNA EXTERN> -1852.03707 -3697.70059 0.00000 -2568.44028 0.00000 DYNA PRESS> 0.00000 -2634.60028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1127800 2255.60000 -3780.25576 2085.20864 -5865.46440 305.61372 DYNA PROP> 21.18226 -3757.71121 2143.15315 22.54454 3951.90042 DYNA INTERN> 687.89940 880.23319 0.00000 363.69053 320.89042 DYNA EXTERN> -1852.03707 -3697.70059 0.00000 -2568.44028 0.00000 DYNA PRESS> 0.00000 -2634.60028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127800 UPDECI: Nonbond update at step 1127820 UPDECI: Nonbond update at step 1127840 UPDECI: Nonbond update at step 1127860 UPDECI: Nonbond update at step 1127880 DYNA> 1127900 2255.80000 -3778.39049 2028.29382 -5806.68431 297.27214 DYNA PROP> 21.61538 -3759.85817 2088.16618 18.53232 1036.46588 DYNA INTERN> 683.08716 940.76611 0.00000 362.42312 308.12053 DYNA EXTERN> -1855.09196 -3684.01561 0.00000 -2561.97365 0.00000 DYNA PRESS> 0.00000 -690.97725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1127900 UPDECI: Nonbond update at step 1127920 UPDECI: Nonbond update at step 1127940 UPDECI: Nonbond update at step 1127960 UPDECI: Nonbond update at step 1127980 DYNA> 1128000 2256.00000 -3778.47820 2056.17037 -5834.64858 301.35780 DYNA PROP> 21.53902 -3758.54456 2115.20855 19.93364 1657.81880 DYNA INTERN> 695.36826 915.66054 0.00000 369.66503 309.14992 DYNA EXTERN> -1858.40966 -3715.83183 0.00000 -2550.25083 0.00000 DYNA PRESS> 0.00000 -1105.21253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2256.00000 -3779.55733 2039.19726 -5818.75459 298.87017 AVER PROP> 21.36258 -3759.94309 2098.03350 19.61424 2124.55702 AVER INTERN> 675.87031 943.22568 0.00000 361.05203 306.18039 AVER EXTERN> -1835.59868 -3711.24424 0.00000 -2558.24009 0.00000 AVER PRESS> 0.00000 -1416.37135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2256.00000 1.22070 24.85317 25.58659 3.64255 FLUC PROP> 0.23609 0.42972 24.17876 1.26467 752.78666 FLUC INTERN> 18.36979 21.76447 0.00000 12.48508 12.02638 FLUC EXTERN> 19.59648 18.85133 0.00000 6.08561 0.00000 FLUC PRESS> 0.00000 501.85778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.13935784E-04 7.13935784E-04 E AT STEP 0 : -3760.3004 -3760.3004 CORR. COEFFICIENT : 0.47959896 0.47959896 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1128000 2256.00000 -3778.47820 2056.17037 -5834.64858 301.35780 DYNA PROP> 21.53902 -3752.85443 2115.20855 25.62377 1657.81880 DYNA INTERN> 695.36826 915.66054 0.00000 369.66503 309.14992 DYNA EXTERN> -1858.40966 -3715.83183 0.00000 -2550.25083 0.00000 DYNA PRESS> 0.00000 -1105.21253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128000 UPDECI: Nonbond update at step 1128020 UPDECI: Nonbond update at step 1128040 UPDECI: Nonbond update at step 1128060 UPDECI: Nonbond update at step 1128080 DYNA> 1128100 2256.20000 -3778.46780 2020.66637 -5799.13417 296.15424 DYNA PROP> 21.20235 -3758.98836 2079.13776 19.47944 2006.96804 DYNA INTERN> 653.20087 939.46050 0.00000 388.62664 305.98227 DYNA EXTERN> -1825.15758 -3707.10615 0.00000 -2554.14072 0.00000 DYNA PRESS> 0.00000 -1337.97870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128100 UPDECI: Nonbond update at step 1128120 UPDECI: Nonbond update at step 1128140 UPDECI: Nonbond update at step 1128160 UPDECI: Nonbond update at step 1128180 DYNA> 1128200 2256.40000 -3777.42957 1990.51323 -5767.94280 291.73491 DYNA PROP> 21.60951 -3758.93037 2050.45374 18.49921 3957.98169 DYNA INTERN> 702.59350 951.87795 0.00000 375.36407 292.14051 DYNA EXTERN> -1825.04699 -3705.56725 0.00000 -2559.30459 0.00000 DYNA PRESS> 0.00000 -2638.65446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1128200 2256.40000 -3777.42957 1990.51323 -5767.94280 291.73491 DYNA PROP> 21.60951 -3762.52476 2050.45374 14.90482 3957.98169 DYNA INTERN> 702.59350 951.87795 0.00000 375.36407 292.14051 DYNA EXTERN> -1825.04699 -3705.56725 0.00000 -2559.30459 0.00000 DYNA PRESS> 0.00000 -2638.65446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128200 UPDECI: Nonbond update at step 1128220 UPDECI: Nonbond update at step 1128240 UPDECI: Nonbond update at step 1128260 UPDECI: Nonbond update at step 1128280 DYNA> 1128300 2256.60000 -3777.59701 2047.22533 -5824.82234 300.04679 DYNA PROP> 21.29671 -3759.00897 2106.88956 18.58804 2460.34750 DYNA INTERN> 677.90911 941.89704 0.00000 370.24420 301.57520 DYNA EXTERN> -1867.03987 -3687.27997 0.00000 -2562.12805 0.00000 DYNA PRESS> 0.00000 -1640.23167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128300 UPDECI: Nonbond update at step 1128320 UPDECI: Nonbond update at step 1128340 UPDECI: Nonbond update at step 1128360 UPDECI: Nonbond update at step 1128380 DYNA> 1128400 2256.80000 -3778.88387 2012.94150 -5791.82537 295.02206 DYNA PROP> 21.16920 -3758.78885 2071.82275 20.09502 791.77876 DYNA INTERN> 659.84995 973.55308 0.00000 359.75057 294.57616 DYNA EXTERN> -1838.43933 -3687.89812 0.00000 -2553.21767 0.00000 DYNA PRESS> 0.00000 -527.85250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1128400 2256.80000 -3778.88387 2012.94150 -5791.82537 295.02206 DYNA PROP> 21.16920 -3754.54268 2071.82275 24.34119 791.77876 DYNA INTERN> 659.84995 973.55308 0.00000 359.75057 294.57616 DYNA EXTERN> -1838.43933 -3687.89812 0.00000 -2553.21767 0.00000 DYNA PRESS> 0.00000 -527.85250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128400 UPDECI: Nonbond update at step 1128420 UPDECI: Nonbond update at step 1128440 UPDECI: Nonbond update at step 1128460 UPDECI: Nonbond update at step 1128480 DYNA> 1128500 2257.00000 -3778.95080 2067.08478 -5846.03558 302.95744 DYNA PROP> 21.48481 -3759.33296 2126.87528 19.61784 3978.49877 DYNA INTERN> 680.08711 950.89301 0.00000 356.20040 299.00512 DYNA EXTERN> -1863.05170 -3713.85309 0.00000 -2555.31644 0.00000 DYNA PRESS> 0.00000 -2652.33251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128500 UPDECI: Nonbond update at step 1128520 UPDECI: Nonbond update at step 1128540 UPDECI: Nonbond update at step 1128560 UPDECI: Nonbond update at step 1128580 DYNA> 1128600 2257.20000 -3780.40706 2079.11644 -5859.52351 304.72083 DYNA PROP> 21.10484 -3758.49210 2136.59096 21.91496 582.26874 DYNA INTERN> 632.78790 930.00502 0.00000 364.70384 310.30794 DYNA EXTERN> -1830.08257 -3726.68818 0.00000 -2540.55746 0.00000 DYNA PRESS> 0.00000 -388.17916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1128600 2257.20000 -3780.40706 2079.11644 -5859.52351 304.72083 DYNA PROP> 21.10484 -3758.40737 2136.59096 21.99970 582.26874 DYNA INTERN> 632.78790 930.00502 0.00000 364.70384 310.30794 DYNA EXTERN> -1830.08257 -3726.68818 0.00000 -2540.55746 0.00000 DYNA PRESS> 0.00000 -388.17916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128600 UPDECI: Nonbond update at step 1128620 UPDECI: Nonbond update at step 1128640 UPDECI: Nonbond update at step 1128660 UPDECI: Nonbond update at step 1128680 DYNA> 1128700 2257.40000 -3777.65995 2008.65555 -5786.31550 294.39390 DYNA PROP> 21.70111 -3759.90956 2070.29834 17.75038 3118.40801 DYNA INTERN> 670.66415 1011.48941 0.00000 366.10700 298.18920 DYNA EXTERN> -1843.88471 -3713.73451 0.00000 -2575.14603 0.00000 DYNA PRESS> 0.00000 -2078.93867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128700 UPDECI: Nonbond update at step 1128720 UPDECI: Nonbond update at step 1128740 UPDECI: Nonbond update at step 1128760 UPDECI: Nonbond update at step 1128780 DYNA> 1128800 2257.60000 -3780.04857 2049.68089 -5829.72945 300.40668 DYNA PROP> 21.28884 -3759.54910 2107.96193 20.49947 2197.29463 DYNA INTERN> 655.81713 932.48836 0.00000 372.89939 309.49965 DYNA EXTERN> -1849.05430 -3687.98179 0.00000 -2563.39790 0.00000 DYNA PRESS> 0.00000 -1464.86309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1128800 2257.60000 -3780.04857 2049.68089 -5829.72945 300.40668 DYNA PROP> 21.28884 -3760.47386 2107.96193 19.57471 2197.29463 DYNA INTERN> 655.81713 932.48836 0.00000 372.89939 309.49965 DYNA EXTERN> -1849.05430 -3687.98179 0.00000 -2563.39790 0.00000 DYNA PRESS> 0.00000 -1464.86309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128800 UPDECI: Nonbond update at step 1128820 UPDECI: Nonbond update at step 1128840 UPDECI: Nonbond update at step 1128860 UPDECI: Nonbond update at step 1128880 DYNA> 1128900 2257.80000 -3778.28010 2036.21287 -5814.49298 298.43277 DYNA PROP> 21.64981 -3759.92999 2096.28652 18.35011 1838.42007 DYNA INTERN> 688.42729 929.42959 0.00000 377.27162 301.41031 DYNA EXTERN> -1845.54767 -3709.39332 0.00000 -2556.09080 0.00000 DYNA PRESS> 0.00000 -1225.61338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1128900 UPDECI: Nonbond update at step 1128920 UPDECI: Nonbond update at step 1128940 UPDECI: Nonbond update at step 1128960 UPDECI: Nonbond update at step 1128980 DYNA> 1129000 2258.00000 -3779.11875 2063.94028 -5843.05903 302.49658 DYNA PROP> 21.34451 -3758.28570 2122.32300 20.83305 1547.09301 DYNA INTERN> 661.65747 919.08050 0.00000 376.08031 300.62145 DYNA EXTERN> -1821.85848 -3733.56470 0.00000 -2545.07557 0.00000 DYNA PRESS> 0.00000 -1031.39534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2258.00000 -3778.80409 2040.28669 -5819.09077 299.02984 AVER PROP> 21.42216 -3759.11692 2099.35704 19.68717 2064.98243 AVER INTERN> 677.45343 940.00211 0.00000 370.67821 302.52905 AVER EXTERN> -1841.02484 -3712.04420 0.00000 -2556.68453 0.00000 AVER PRESS> 0.00000 -1376.65495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2258.00000 1.14696 24.75892 25.39841 3.62873 FLUC PROP> 0.22331 0.37386 24.21498 1.18514 774.64257 FLUC INTERN> 17.61749 19.52219 0.00000 11.73378 10.76665 FLUC EXTERN> 17.22471 17.80741 0.00000 7.44021 0.00000 FLUC PRESS> 0.00000 516.42838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.61080971E-04 -7.61080971E-04 E AT STEP 0 : -3758.7360 -3758.7360 CORR. COEFFICIENT : -0.58766926 -0.58766926 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1129000 2258.00000 -3779.11875 2063.94028 -5843.05903 302.49658 DYNA PROP> 21.34451 -3763.85425 2122.32300 15.26450 1547.09301 DYNA INTERN> 661.65747 919.08050 0.00000 376.08031 300.62145 DYNA EXTERN> -1821.85848 -3733.56470 0.00000 -2545.07557 0.00000 DYNA PRESS> 0.00000 -1031.39534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129000 UPDECI: Nonbond update at step 1129020 UPDECI: Nonbond update at step 1129040 UPDECI: Nonbond update at step 1129060 UPDECI: Nonbond update at step 1129080 DYNA> 1129100 2258.20000 -3779.52349 2055.03219 -5834.55568 301.19098 DYNA PROP> 21.07893 -3757.91977 2112.62796 21.60372 2749.08685 DYNA INTERN> 658.26902 939.24696 0.00000 359.63789 298.89609 DYNA EXTERN> -1825.95154 -3726.72633 0.00000 -2537.92777 0.00000 DYNA PRESS> 0.00000 -1832.72457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129100 UPDECI: Nonbond update at step 1129120 UPDECI: Nonbond update at step 1129140 UPDECI: Nonbond update at step 1129160 UPDECI: Nonbond update at step 1129180 DYNA> 1129200 2258.40000 -3777.13922 2060.85382 -5837.99303 302.04422 DYNA PROP> 21.59804 -3758.33092 2120.82784 18.80830 3149.19953 DYNA INTERN> 688.87059 935.98756 0.00000 347.77163 301.45828 DYNA EXTERN> -1854.28119 -3713.07295 0.00000 -2544.72696 0.00000 DYNA PRESS> 0.00000 -2099.46636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1129200 2258.40000 -3777.13922 2060.85382 -5837.99303 302.04422 DYNA PROP> 21.59804 -3754.56951 2120.82784 22.56970 3149.19953 DYNA INTERN> 688.87059 935.98756 0.00000 347.77163 301.45828 DYNA EXTERN> -1854.28119 -3713.07295 0.00000 -2544.72696 0.00000 DYNA PRESS> 0.00000 -2099.46636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129200 UPDECI: Nonbond update at step 1129220 UPDECI: Nonbond update at step 1129240 UPDECI: Nonbond update at step 1129260 UPDECI: Nonbond update at step 1129280 DYNA> 1129300 2258.60000 -3779.13509 2058.47114 -5837.60623 301.69501 DYNA PROP> 21.32791 -3758.71368 2116.96732 20.42141 1592.93811 DYNA INTERN> 681.71734 927.17520 0.00000 375.14240 307.24437 DYNA EXTERN> -1835.49503 -3736.70929 0.00000 -2556.68122 0.00000 DYNA PRESS> 0.00000 -1061.95874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129300 UPDECI: Nonbond update at step 1129320 UPDECI: Nonbond update at step 1129340 UPDECI: Nonbond update at step 1129360 UPDECI: Nonbond update at step 1129380 DYNA> 1129400 2258.80000 -3779.14341 2038.29892 -5817.44232 298.73851 DYNA PROP> 21.35263 -3758.56880 2096.90915 20.57461 2521.89281 DYNA INTERN> 697.68089 948.96189 0.00000 370.71634 278.06700 DYNA EXTERN> -1832.52507 -3716.28984 0.00000 -2564.05352 0.00000 DYNA PRESS> 0.00000 -1681.26187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1129400 2258.80000 -3779.14341 2038.29892 -5817.44232 298.73851 DYNA PROP> 21.35263 -3755.87372 2096.90915 23.26969 2521.89281 DYNA INTERN> 697.68089 948.96189 0.00000 370.71634 278.06700 DYNA EXTERN> -1832.52507 -3716.28984 0.00000 -2564.05352 0.00000 DYNA PRESS> 0.00000 -1681.26187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129400 UPDECI: Nonbond update at step 1129420 UPDECI: Nonbond update at step 1129440 UPDECI: Nonbond update at step 1129460 UPDECI: Nonbond update at step 1129480 DYNA> 1129500 2259.00000 -3779.60973 2069.38697 -5848.99670 303.29486 DYNA PROP> 21.35806 -3758.83901 2127.59529 20.77073 1473.36935 DYNA INTERN> 678.77886 914.00441 0.00000 350.68885 302.21446 DYNA EXTERN> -1828.64777 -3704.45310 0.00000 -2561.58241 0.00000 DYNA PRESS> 0.00000 -982.24623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129500 UPDECI: Nonbond update at step 1129520 UPDECI: Nonbond update at step 1129540 UPDECI: Nonbond update at step 1129560 UPDECI: Nonbond update at step 1129580 DYNA> 1129600 2259.20000 -3777.22833 2043.47800 -5820.70632 299.49757 DYNA PROP> 21.52585 -3759.22788 2103.73071 18.00045 2433.30412 DYNA INTERN> 680.62109 943.71903 0.00000 360.59794 311.98279 DYNA EXTERN> -1845.19610 -3703.77684 0.00000 -2568.65422 0.00000 DYNA PRESS> 0.00000 -1622.20275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1129600 2259.20000 -3777.22833 2043.47800 -5820.70632 299.49757 DYNA PROP> 21.52585 -3758.00286 2103.73071 19.22547 2433.30412 DYNA INTERN> 680.62109 943.71903 0.00000 360.59794 311.98279 DYNA EXTERN> -1845.19610 -3703.77684 0.00000 -2568.65422 0.00000 DYNA PRESS> 0.00000 -1622.20275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129600 UPDECI: Nonbond update at step 1129620 UPDECI: Nonbond update at step 1129640 UPDECI: Nonbond update at step 1129660 UPDECI: Nonbond update at step 1129680 DYNA> 1129700 2259.40000 -3778.65881 2056.79998 -5835.45879 301.45008 DYNA PROP> 21.15905 -3759.43854 2115.46150 19.22027 1354.98964 DYNA INTERN> 654.78238 925.66994 0.00000 371.95638 310.37547 DYNA EXTERN> -1808.73860 -3722.80348 0.00000 -2566.70087 0.00000 DYNA PRESS> 0.00000 -903.32642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129700 UPDECI: Nonbond update at step 1129720 UPDECI: Nonbond update at step 1129740 UPDECI: Nonbond update at step 1129760 UPDECI: Nonbond update at step 1129780 DYNA> 1129800 2259.60000 -3778.41099 2017.95552 -5796.36651 295.75693 DYNA PROP> 21.26113 -3759.58925 2076.99640 18.82174 1217.03241 DYNA INTERN> 665.43408 940.27188 0.00000 368.75221 295.35715 DYNA EXTERN> -1816.31931 -3668.54699 0.00000 -2581.31552 0.00000 DYNA PRESS> 0.00000 -811.35494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1129800 2259.60000 -3778.41099 2017.95552 -5796.36651 295.75693 DYNA PROP> 21.26113 -3750.70776 2076.99640 27.70323 1217.03241 DYNA INTERN> 665.43408 940.27188 0.00000 368.75221 295.35715 DYNA EXTERN> -1816.31931 -3668.54699 0.00000 -2581.31552 0.00000 DYNA PRESS> 0.00000 -811.35494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129800 UPDECI: Nonbond update at step 1129820 UPDECI: Nonbond update at step 1129840 UPDECI: Nonbond update at step 1129860 UPDECI: Nonbond update at step 1129880 DYNA> 1129900 2259.80000 -3780.23414 2059.06274 -5839.29688 301.78171 DYNA PROP> 20.99506 -3759.20669 2116.74544 21.02746 827.50781 DYNA INTERN> 654.14922 933.35826 0.00000 346.18610 297.51550 DYNA EXTERN> -1780.01120 -3724.03739 0.00000 -2566.45736 0.00000 DYNA PRESS> 0.00000 -551.67187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1129900 UPDECI: Nonbond update at step 1129920 UPDECI: Nonbond update at step 1129940 UPDECI: Nonbond update at step 1129960 UPDECI: Nonbond update at step 1129980 DYNA> 1130000 2260.00000 -3777.41266 2030.05008 -5807.46274 297.52954 DYNA PROP> 21.40826 -3758.26890 2089.55255 19.14376 2026.95047 DYNA INTERN> 674.38270 944.75931 0.00000 356.44370 314.40390 DYNA EXTERN> -1829.56772 -3706.28999 0.00000 -2561.59465 0.00000 DYNA PRESS> 0.00000 -1351.30031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2260.00000 -3778.45790 2040.41668 -5818.87458 299.04890 AVER PROP> 21.35105 -3758.80543 2099.37900 19.65247 2156.47571 AVER INTERN> 674.08258 945.46674 0.00000 359.56509 305.05838 AVER EXTERN> -1831.39020 -3710.29624 0.00000 -2561.36093 0.00000 AVER PRESS> 0.00000 -1437.65048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2260.00000 1.21997 24.33356 24.91946 3.56639 FLUC PROP> 0.23019 0.61932 23.77660 1.20343 665.12512 FLUC INTERN> 17.79833 20.70072 0.00000 13.22089 11.27608 FLUC EXTERN> 17.50279 23.75260 0.00000 15.01700 0.00000 FLUC PRESS> 0.00000 443.41675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.72822079E-03 -1.72822079E-03 E AT STEP 0 : -3757.9405 -3757.9405 CORR. COEFFICIENT : -0.80554798 -0.80554798 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1130000 2260.00000 -3777.41266 2030.05008 -5807.46274 297.52954 DYNA PROP> 21.40826 -3763.85503 2089.55255 13.55762 2026.95047 DYNA INTERN> 674.38270 944.75931 0.00000 356.44370 314.40390 DYNA EXTERN> -1829.56772 -3706.28999 0.00000 -2561.59465 0.00000 DYNA PRESS> 0.00000 -1351.30031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130000 UPDECI: Nonbond update at step 1130020 UPDECI: Nonbond update at step 1130040 UPDECI: Nonbond update at step 1130060 UPDECI: Nonbond update at step 1130080 DYNA> 1130100 2260.20000 -3778.32399 2041.83228 -5820.15626 299.25637 DYNA PROP> 21.31833 -3758.02958 2100.46863 20.29441 1245.05845 DYNA INTERN> 641.87178 933.07800 0.00000 367.24110 326.62629 DYNA EXTERN> -1841.16323 -3701.59337 0.00000 -2546.21682 0.00000 DYNA PRESS> 0.00000 -830.03896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130100 UPDECI: Nonbond update at step 1130120 UPDECI: Nonbond update at step 1130140 UPDECI: Nonbond update at step 1130160 UPDECI: Nonbond update at step 1130180 DYNA> 1130200 2260.40000 -3777.36328 2048.04913 -5825.41242 300.16753 DYNA PROP> 21.49307 -3758.25434 2108.07774 19.10895 2105.09171 DYNA INTERN> 680.12814 955.68035 0.00000 343.72339 294.83873 DYNA EXTERN> -1830.63753 -3714.83492 0.00000 -2554.31057 0.00000 DYNA PRESS> 0.00000 -1403.39448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1130200 2260.40000 -3777.36328 2048.04913 -5825.41242 300.16753 DYNA PROP> 21.49307 -3751.07566 2108.07774 26.28763 2105.09171 DYNA INTERN> 680.12814 955.68035 0.00000 343.72339 294.83873 DYNA EXTERN> -1830.63753 -3714.83492 0.00000 -2554.31057 0.00000 DYNA PRESS> 0.00000 -1403.39448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130200 UPDECI: Nonbond update at step 1130220 UPDECI: Nonbond update at step 1130240 UPDECI: Nonbond update at step 1130260 UPDECI: Nonbond update at step 1130280 DYNA> 1130300 2260.60000 -3778.14783 2034.66487 -5812.81269 298.20589 DYNA PROP> 21.39538 -3758.81128 2094.18329 19.33655 938.85372 DYNA INTERN> 676.71015 912.63600 0.00000 389.16452 305.78266 DYNA EXTERN> -1822.71897 -3710.67116 0.00000 -2563.71589 0.00000 DYNA PRESS> 0.00000 -625.90248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130300 UPDECI: Nonbond update at step 1130320 UPDECI: Nonbond update at step 1130340 UPDECI: Nonbond update at step 1130360 UPDECI: Nonbond update at step 1130380 DYNA> 1130400 2260.80000 -3777.10043 2014.34239 -5791.44282 295.22738 DYNA PROP> 21.41201 -3758.09749 2074.13097 19.00294 2482.82863 DYNA INTERN> 680.94921 932.50147 0.00000 370.19685 327.94513 DYNA EXTERN> -1859.13491 -3685.35688 0.00000 -2558.54369 0.00000 DYNA PRESS> 0.00000 -1655.21909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1130400 2260.80000 -3777.10043 2014.34239 -5791.44282 295.22738 DYNA PROP> 21.41201 -3753.33845 2074.13097 23.76199 2482.82863 DYNA INTERN> 680.94921 932.50147 0.00000 370.19685 327.94513 DYNA EXTERN> -1859.13491 -3685.35688 0.00000 -2558.54369 0.00000 DYNA PRESS> 0.00000 -1655.21909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130400 UPDECI: Nonbond update at step 1130420 UPDECI: Nonbond update at step 1130440 UPDECI: Nonbond update at step 1130460 UPDECI: Nonbond update at step 1130480 DYNA> 1130500 2261.00000 -3777.41001 2065.37863 -5842.78864 302.70738 DYNA PROP> 21.05270 -3757.27139 2123.83262 20.13862 1875.33657 DYNA INTERN> 621.19073 973.62742 0.00000 366.69160 302.79424 DYNA EXTERN> -1862.52393 -3690.46356 0.00000 -2554.10514 0.00000 DYNA PRESS> 0.00000 -1250.22438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130500 UPDECI: Nonbond update at step 1130520 UPDECI: Nonbond update at step 1130540 UPDECI: Nonbond update at step 1130560 UPDECI: Nonbond update at step 1130580 DYNA> 1130600 2261.20000 -3777.87204 2080.15974 -5858.03178 304.87374 DYNA PROP> 21.08254 -3757.80152 2138.48456 20.07052 2117.38479 DYNA INTERN> 643.22011 961.51976 0.00000 358.77995 298.98725 DYNA EXTERN> -1849.39317 -3704.60349 0.00000 -2566.54219 0.00000 DYNA PRESS> 0.00000 -1411.58986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1130600 2261.20000 -3777.87204 2080.15974 -5858.03178 304.87374 DYNA PROP> 21.08254 -3762.37355 2138.48456 15.49849 2117.38479 DYNA INTERN> 643.22011 961.51976 0.00000 358.77995 298.98725 DYNA EXTERN> -1849.39317 -3704.60349 0.00000 -2566.54219 0.00000 DYNA PRESS> 0.00000 -1411.58986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130600 UPDECI: Nonbond update at step 1130620 UPDECI: Nonbond update at step 1130640 UPDECI: Nonbond update at step 1130660 UPDECI: Nonbond update at step 1130680 DYNA> 1130700 2261.40000 -3776.86000 2066.23799 -5843.09799 302.83333 DYNA PROP> 21.24348 -3757.57815 2125.61098 19.28185 3333.80960 DYNA INTERN> 682.94319 919.96040 0.00000 391.39454 303.77076 DYNA EXTERN> -1860.40903 -3719.42933 0.00000 -2561.32853 0.00000 DYNA PRESS> 0.00000 -2222.53973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130700 UPDECI: Nonbond update at step 1130720 UPDECI: Nonbond update at step 1130740 UPDECI: Nonbond update at step 1130760 UPDECI: Nonbond update at step 1130780 DYNA> 1130800 2261.60000 -3777.12307 2038.16983 -5815.29290 298.71959 DYNA PROP> 21.14332 -3756.87533 2096.69337 20.24773 1867.74722 DYNA INTERN> 669.13564 972.48196 0.00000 373.02842 290.23311 DYNA EXTERN> -1840.69632 -3731.19262 0.00000 -2548.28309 0.00000 DYNA PRESS> 0.00000 -1245.16481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1130800 2261.60000 -3777.12307 2038.16983 -5815.29290 298.71959 DYNA PROP> 21.14332 -3757.31154 2096.69337 19.81153 1867.74722 DYNA INTERN> 669.13564 972.48196 0.00000 373.02842 290.23311 DYNA EXTERN> -1840.69632 -3731.19262 0.00000 -2548.28309 0.00000 DYNA PRESS> 0.00000 -1245.16481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130800 UPDECI: Nonbond update at step 1130820 UPDECI: Nonbond update at step 1130840 UPDECI: Nonbond update at step 1130860 UPDECI: Nonbond update at step 1130880 DYNA> 1130900 2261.80000 -3775.59038 2014.04510 -5789.63548 295.18381 DYNA PROP> 21.58381 -3757.76168 2074.60223 17.82870 1741.60913 DYNA INTERN> 723.41055 924.74848 0.00000 374.85394 285.50897 DYNA EXTERN> -1838.71528 -3684.52570 0.00000 -2574.91644 0.00000 DYNA PRESS> 0.00000 -1161.07275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1130900 UPDECI: Nonbond update at step 1130920 UPDECI: Nonbond update at step 1130940 UPDECI: Nonbond update at step 1130960 UPDECI: Nonbond update at step 1130980 DYNA> 1131000 2262.00000 -3776.37410 2044.20210 -5820.57619 299.60370 DYNA PROP> 21.27221 -3757.19756 2103.51085 19.17654 2450.70415 DYNA INTERN> 683.10940 937.45606 0.00000 358.38985 301.34198 DYNA EXTERN> -1819.37222 -3708.45661 0.00000 -2573.04466 0.00000 DYNA PRESS> 0.00000 -1633.80277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2262.00000 -3777.37364 2042.70652 -5820.08015 299.38450 AVER PROP> 21.33867 -3757.69676 2101.73151 19.67688 2072.12052 AVER INTERN> 672.60080 942.52115 0.00000 362.60856 302.25561 AVER EXTERN> -1833.68205 -3707.29453 0.00000 -2559.08970 0.00000 AVER PRESS> 0.00000 -1381.41368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2262.00000 1.16758 24.77222 25.43483 3.63068 FLUC PROP> 0.21598 0.49760 24.07002 1.13041 657.02978 FLUC INTERN> 18.42958 19.11012 0.00000 10.69094 11.92701 FLUC EXTERN> 20.51557 21.46502 0.00000 10.06023 0.00000 FLUC PRESS> 0.00000 438.01985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13670631E-03 1.13670631E-03 E AT STEP 0 : -3758.2657 -3758.2657 CORR. COEFFICIENT : 0.65943956 0.65943956 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1131000 2262.00000 -3776.37410 2044.20210 -5820.57619 299.60370 DYNA PROP> 21.27221 -3756.38690 2103.51085 19.98720 2450.70415 DYNA INTERN> 683.10940 937.45606 0.00000 358.38985 301.34198 DYNA EXTERN> -1819.37222 -3708.45661 0.00000 -2573.04466 0.00000 DYNA PRESS> 0.00000 -1633.80277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131000 UPDECI: Nonbond update at step 1131020 UPDECI: Nonbond update at step 1131040 UPDECI: Nonbond update at step 1131060 UPDECI: Nonbond update at step 1131080 DYNA> 1131100 2262.20000 -3776.25195 1971.97226 -5748.22421 289.01750 DYNA PROP> 21.48714 -3758.01989 2032.45831 18.23206 2676.58457 DYNA INTERN> 678.27108 984.56108 0.00000 380.67166 289.80008 DYNA EXTERN> -1807.10106 -3693.47183 0.00000 -2580.95522 0.00000 DYNA PRESS> 0.00000 -1784.38972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131100 UPDECI: Nonbond update at step 1131120 UPDECI: Nonbond update at step 1131140 UPDECI: Nonbond update at step 1131160 UPDECI: Nonbond update at step 1131180 DYNA> 1131200 2262.40000 -3776.61566 2045.30142 -5821.91708 299.76482 DYNA PROP> 21.21455 -3756.85833 2103.98335 19.75733 2283.22503 DYNA INTERN> 659.29286 916.61277 0.00000 368.49255 300.95471 DYNA EXTERN> -1805.34548 -3699.74878 0.00000 -2562.17572 0.00000 DYNA PRESS> 0.00000 -1522.15002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1131200 2262.40000 -3776.61566 2045.30142 -5821.91708 299.76482 DYNA PROP> 21.21455 -3762.24320 2103.98335 14.37246 2283.22503 DYNA INTERN> 659.29286 916.61277 0.00000 368.49255 300.95471 DYNA EXTERN> -1805.34548 -3699.74878 0.00000 -2562.17572 0.00000 DYNA PRESS> 0.00000 -1522.15002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131200 UPDECI: Nonbond update at step 1131220 UPDECI: Nonbond update at step 1131240 UPDECI: Nonbond update at step 1131260 UPDECI: Nonbond update at step 1131280 DYNA> 1131300 2262.60000 -3777.46189 2060.47313 -5837.93502 301.98842 DYNA PROP> 21.16981 -3756.48856 2118.59032 20.97332 1640.64208 DYNA INTERN> 672.59390 927.56157 0.00000 370.94109 284.85437 DYNA EXTERN> -1877.56023 -3655.55241 0.00000 -2560.77331 0.00000 DYNA PRESS> 0.00000 -1093.76139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131300 UPDECI: Nonbond update at step 1131320 UPDECI: Nonbond update at step 1131340 UPDECI: Nonbond update at step 1131360 UPDECI: Nonbond update at step 1131380 DYNA> 1131400 2262.80000 -3775.65365 1995.45330 -5771.10695 292.45894 DYNA PROP> 21.41081 -3755.89993 2055.44951 19.75372 2065.47353 DYNA INTERN> 673.58115 939.68003 0.00000 364.04032 315.59730 DYNA EXTERN> -1803.79525 -3716.95630 0.00000 -2543.25419 0.00000 DYNA PRESS> 0.00000 -1376.98235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1131400 2262.80000 -3775.65365 1995.45330 -5771.10695 292.45894 DYNA PROP> 21.41081 -3757.40940 2055.44951 18.24426 2065.47353 DYNA INTERN> 673.58115 939.68003 0.00000 364.04032 315.59730 DYNA EXTERN> -1803.79525 -3716.95630 0.00000 -2543.25419 0.00000 DYNA PRESS> 0.00000 -1376.98235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131400 UPDECI: Nonbond update at step 1131420 UPDECI: Nonbond update at step 1131440 UPDECI: Nonbond update at step 1131460 UPDECI: Nonbond update at step 1131480 DYNA> 1131500 2263.00000 -3775.93850 2013.93094 -5789.86944 295.16707 DYNA PROP> 21.11972 -3755.29858 2072.39165 20.63992 1840.15771 DYNA INTERN> 668.67075 932.96476 0.00000 381.71398 308.33013 DYNA EXTERN> -1853.33120 -3672.21524 0.00000 -2556.00262 0.00000 DYNA PRESS> 0.00000 -1226.77180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131500 UPDECI: Nonbond update at step 1131520 UPDECI: Nonbond update at step 1131540 UPDECI: Nonbond update at step 1131560 UPDECI: Nonbond update at step 1131580 DYNA> 1131600 2263.20000 -3775.18405 2014.42335 -5789.60739 295.23924 DYNA PROP> 21.16950 -3754.97992 2073.15135 20.20413 1770.56018 DYNA INTERN> 679.64479 921.54860 0.00000 373.05097 306.42641 DYNA EXTERN> -1806.32635 -3716.37443 0.00000 -2547.57739 0.00000 DYNA PRESS> 0.00000 -1180.37346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1131600 2263.20000 -3775.18405 2014.42335 -5789.60739 295.23924 DYNA PROP> 21.16950 -3748.79807 2073.15135 26.38598 1770.56018 DYNA INTERN> 679.64479 921.54860 0.00000 373.05097 306.42641 DYNA EXTERN> -1806.32635 -3716.37443 0.00000 -2547.57739 0.00000 DYNA PRESS> 0.00000 -1180.37346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131600 UPDECI: Nonbond update at step 1131620 UPDECI: Nonbond update at step 1131640 UPDECI: Nonbond update at step 1131660 UPDECI: Nonbond update at step 1131680 DYNA> 1131700 2263.40000 -3774.62465 1996.47027 -5771.09492 292.60799 DYNA PROP> 21.57429 -3755.57049 2056.36855 19.05416 2869.47117 DYNA INTERN> 713.89207 961.23919 0.00000 364.50025 278.71594 DYNA EXTERN> -1860.66976 -3670.84738 0.00000 -2557.92523 0.00000 DYNA PRESS> 0.00000 -1912.98078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131700 UPDECI: Nonbond update at step 1131720 UPDECI: Nonbond update at step 1131740 UPDECI: Nonbond update at step 1131760 UPDECI: Nonbond update at step 1131780 DYNA> 1131800 2263.60000 -3777.30354 2050.16938 -5827.47292 300.47828 DYNA PROP> 21.12400 -3755.86010 2107.66899 21.44344 1296.30994 DYNA INTERN> 676.03207 914.58156 0.00000 361.37068 299.06319 DYNA EXTERN> -1818.22606 -3691.91815 0.00000 -2568.37621 0.00000 DYNA PRESS> 0.00000 -864.20662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1131800 2263.60000 -3777.30354 2050.16938 -5827.47292 300.47828 DYNA PROP> 21.12400 -3762.94143 2107.66899 14.36211 1296.30994 DYNA INTERN> 676.03207 914.58156 0.00000 361.37068 299.06319 DYNA EXTERN> -1818.22606 -3691.91815 0.00000 -2568.37621 0.00000 DYNA PRESS> 0.00000 -864.20662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131800 UPDECI: Nonbond update at step 1131820 UPDECI: Nonbond update at step 1131840 UPDECI: Nonbond update at step 1131860 UPDECI: Nonbond update at step 1131880 DYNA> 1131900 2263.80000 -3775.61607 2046.41371 -5822.02978 299.92783 DYNA PROP> 21.32169 -3756.32097 2105.90341 19.29510 2251.35440 DYNA INTERN> 665.01451 942.81653 0.00000 347.78261 312.73778 DYNA EXTERN> -1825.27341 -3710.15708 0.00000 -2554.95072 0.00000 DYNA PRESS> 0.00000 -1500.90293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1131900 UPDECI: Nonbond update at step 1131920 UPDECI: Nonbond update at step 1131940 UPDECI: Nonbond update at step 1131960 UPDECI: Nonbond update at step 1131980 DYNA> 1132000 2264.00000 -3773.09862 2018.93918 -5792.03780 295.90109 DYNA PROP> 21.60744 -3756.34600 2080.25426 16.75262 932.13409 DYNA INTERN> 679.17853 985.07574 0.00000 370.42162 297.00432 DYNA EXTERN> -1834.18419 -3740.14392 0.00000 -2549.38990 0.00000 DYNA PRESS> 0.00000 -621.42273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2264.00000 -3775.87047 2035.35247 -5811.22293 298.30667 AVER PROP> 21.33352 -3756.14996 2094.51923 19.72051 2060.01670 AVER INTERN> 676.70971 938.98844 0.00000 364.17759 302.40550 AVER EXTERN> -1833.55338 -3701.51928 0.00000 -2558.43150 0.00000 AVER PRESS> 0.00000 -1373.34447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2264.00000 1.32904 24.57906 25.19910 3.60237 FLUC PROP> 0.21765 0.82172 23.95176 1.16194 742.12766 FLUC INTERN> 18.17062 21.81844 0.00000 13.42068 13.21486 FLUC EXTERN> 20.37259 21.18984 0.00000 10.17102 0.00000 FLUC PRESS> 0.00000 494.75178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.79516493E-03 1.79516493E-03 E AT STEP 0 : -3757.0484 -3757.0484 CORR. COEFFICIENT : 0.63065498 0.63065498 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1132000 2264.00000 -3773.09862 2018.93918 -5792.03780 295.90109 DYNA PROP> 21.60744 -3752.41253 2080.25426 20.68609 932.13409 DYNA INTERN> 679.17853 985.07574 0.00000 370.42162 297.00432 DYNA EXTERN> -1834.18419 -3740.14392 0.00000 -2549.38990 0.00000 DYNA PRESS> 0.00000 -621.42273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132000 UPDECI: Nonbond update at step 1132020 UPDECI: Nonbond update at step 1132040 UPDECI: Nonbond update at step 1132060 UPDECI: Nonbond update at step 1132080 DYNA> 1132100 2264.20000 -3776.78766 2070.91230 -5847.69996 303.51841 DYNA PROP> 20.91566 -3755.73353 2128.76217 21.05413 2688.58504 DYNA INTERN> 641.59406 965.17271 0.00000 371.21429 290.43142 DYNA EXTERN> -1855.21359 -3694.24247 0.00000 -2566.65640 0.00000 DYNA PRESS> 0.00000 -1792.39003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132100 UPDECI: Nonbond update at step 1132120 UPDECI: Nonbond update at step 1132140 UPDECI: Nonbond update at step 1132160 UPDECI: Nonbond update at step 1132180 DYNA> 1132200 2264.40000 -3774.94573 2019.06647 -5794.01220 295.91975 DYNA PROP> 21.35088 -3756.22326 2078.74060 18.72247 1288.44817 DYNA INTERN> 688.38502 907.47468 0.00000 377.93831 296.83019 DYNA EXTERN> -1805.72936 -3701.15343 0.00000 -2557.75761 0.00000 DYNA PRESS> 0.00000 -858.96545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1132200 2264.40000 -3774.94573 2019.06647 -5794.01220 295.91975 DYNA PROP> 21.35088 -3753.91439 2078.74060 21.03134 1288.44817 DYNA INTERN> 688.38502 907.47468 0.00000 377.93831 296.83019 DYNA EXTERN> -1805.72936 -3701.15343 0.00000 -2557.75761 0.00000 DYNA PRESS> 0.00000 -858.96545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132200 UPDECI: Nonbond update at step 1132220 UPDECI: Nonbond update at step 1132240 UPDECI: Nonbond update at step 1132260 UPDECI: Nonbond update at step 1132280 DYNA> 1132300 2264.60000 -3775.04856 1996.76554 -5771.81409 292.65127 DYNA PROP> 21.23616 -3756.05864 2056.17045 18.98992 2445.02645 DYNA INTERN> 665.12231 983.42279 0.00000 366.07543 334.07870 DYNA EXTERN> -1841.29097 -3719.41933 0.00000 -2559.80302 0.00000 DYNA PRESS> 0.00000 -1630.01763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132300 UPDECI: Nonbond update at step 1132320 UPDECI: Nonbond update at step 1132340 UPDECI: Nonbond update at step 1132360 UPDECI: Nonbond update at step 1132380 DYNA> 1132400 2264.80000 -3774.79157 2034.51298 -5809.30455 298.18363 DYNA PROP> 21.17931 -3754.98895 2093.11819 19.80261 1433.80621 DYNA INTERN> 647.72325 933.73264 0.00000 391.32847 294.11902 DYNA EXTERN> -1810.50418 -3710.47740 0.00000 -2555.22634 0.00000 DYNA PRESS> 0.00000 -955.87081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1132400 2264.80000 -3774.79157 2034.51298 -5809.30455 298.18363 DYNA PROP> 21.17931 -3752.14074 2093.11819 22.65082 1433.80621 DYNA INTERN> 647.72325 933.73264 0.00000 391.32847 294.11902 DYNA EXTERN> -1810.50418 -3710.47740 0.00000 -2555.22634 0.00000 DYNA PRESS> 0.00000 -955.87081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132400 UPDECI: Nonbond update at step 1132420 UPDECI: Nonbond update at step 1132440 UPDECI: Nonbond update at step 1132460 UPDECI: Nonbond update at step 1132480 DYNA> 1132500 2265.00000 -3773.32187 2055.47718 -5828.79905 301.25620 DYNA PROP> 21.40186 -3755.24585 2115.53168 18.07602 2699.00381 DYNA INTERN> 681.17320 933.46166 0.00000 364.04989 291.84503 DYNA EXTERN> -1834.19903 -3711.40531 0.00000 -2553.72448 0.00000 DYNA PRESS> 0.00000 -1799.33587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132500 UPDECI: Nonbond update at step 1132520 UPDECI: Nonbond update at step 1132540 UPDECI: Nonbond update at step 1132560 UPDECI: Nonbond update at step 1132580 DYNA> 1132600 2265.20000 -3773.55958 2000.60717 -5774.16675 293.21431 DYNA PROP> 21.43943 -3754.52167 2060.49743 19.03791 1162.49663 DYNA INTERN> 665.73839 978.72871 0.00000 370.82773 309.56582 DYNA EXTERN> -1803.27085 -3734.76760 0.00000 -2560.98896 0.00000 DYNA PRESS> 0.00000 -774.99775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1132600 2265.20000 -3773.55958 2000.60717 -5774.16675 293.21431 DYNA PROP> 21.43943 -3746.24605 2060.49743 27.31353 1162.49663 DYNA INTERN> 665.73839 978.72871 0.00000 370.82773 309.56582 DYNA EXTERN> -1803.27085 -3734.76760 0.00000 -2560.98896 0.00000 DYNA PRESS> 0.00000 -774.99775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132600 UPDECI: Nonbond update at step 1132620 UPDECI: Nonbond update at step 1132640 UPDECI: Nonbond update at step 1132660 UPDECI: Nonbond update at step 1132680 DYNA> 1132700 2265.40000 -3774.21049 2040.98209 -5815.19259 299.13176 DYNA PROP> 21.31620 -3754.25613 2100.06187 19.95437 1766.31662 DYNA INTERN> 674.17304 964.56500 0.00000 360.30510 293.61411 DYNA EXTERN> -1827.79705 -3725.88698 0.00000 -2554.16581 0.00000 DYNA PRESS> 0.00000 -1177.54442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132700 UPDECI: Nonbond update at step 1132720 UPDECI: Nonbond update at step 1132740 UPDECI: Nonbond update at step 1132760 UPDECI: Nonbond update at step 1132780 DYNA> 1132800 2265.60000 -3771.78197 2010.54461 -5782.32658 294.67076 DYNA PROP> 21.72476 -3754.34594 2072.03369 17.43603 2054.97883 DYNA INTERN> 701.28618 965.29008 0.00000 361.38223 293.35707 DYNA EXTERN> -1858.00785 -3693.58792 0.00000 -2552.04638 0.00000 DYNA PRESS> 0.00000 -1369.98589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1132800 2265.60000 -3771.78197 2010.54461 -5782.32658 294.67076 DYNA PROP> 21.72476 -3755.78552 2072.03369 15.99645 2054.97883 DYNA INTERN> 701.28618 965.29008 0.00000 361.38223 293.35707 DYNA EXTERN> -1858.00785 -3693.58792 0.00000 -2552.04638 0.00000 DYNA PRESS> 0.00000 -1369.98589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132800 UPDECI: Nonbond update at step 1132820 UPDECI: Nonbond update at step 1132840 UPDECI: Nonbond update at step 1132860 UPDECI: Nonbond update at step 1132880 DYNA> 1132900 2265.80000 -3773.09988 2056.71581 -5829.81569 301.43774 DYNA PROP> 21.64426 -3753.56453 2117.33243 19.53535 2830.72140 DYNA INTERN> 676.70684 951.09503 0.00000 332.67023 318.93656 DYNA EXTERN> -1853.35588 -3713.99120 0.00000 -2541.87727 0.00000 DYNA PRESS> 0.00000 -1887.14760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1132900 UPDECI: Nonbond update at step 1132920 UPDECI: Nonbond update at step 1132940 UPDECI: Nonbond update at step 1132960 UPDECI: Nonbond update at step 1132980 DYNA> 1133000 2266.00000 -3774.18941 2045.31758 -5819.50698 299.76718 DYNA PROP> 21.17579 -3753.75600 2104.34305 20.43341 1745.19321 DYNA INTERN> 653.54144 937.91709 0.00000 363.91755 325.29645 DYNA EXTERN> -1855.69868 -3714.70072 0.00000 -2529.78010 0.00000 DYNA PRESS> 0.00000 -1163.46214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2266.00000 -3774.58551 2035.36614 -5809.95165 298.30867 AVER PROP> 21.34625 -3754.86308 2094.53527 19.72243 2131.77737 AVER INTERN> 672.67569 942.98531 0.00000 367.17193 306.27797 AVER EXTERN> -1830.79635 -3713.55930 0.00000 -2554.70691 0.00000 AVER PRESS> 0.00000 -1421.18491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2266.00000 1.37823 24.84251 25.45973 3.64098 FLUC PROP> 0.23091 0.91781 24.20222 1.20784 801.55371 FLUC INTERN> 19.41559 20.54903 0.00000 15.42709 11.62974 FLUC EXTERN> 20.95969 17.13617 0.00000 8.25091 0.00000 FLUC PRESS> 0.00000 534.36914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.95450704E-03 2.95450704E-03 E AT STEP 0 : -3756.3418 -3756.3418 CORR. COEFFICIENT : 0.92926469 0.92926469 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1133000 2266.00000 -3774.18941 2045.31758 -5819.50698 299.76718 DYNA PROP> 21.17579 -3759.48143 2104.34305 14.70798 1745.19321 DYNA INTERN> 653.54144 937.91709 0.00000 363.91755 325.29645 DYNA EXTERN> -1855.69868 -3714.70072 0.00000 -2529.78010 0.00000 DYNA PRESS> 0.00000 -1163.46214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133000 UPDECI: Nonbond update at step 1133020 UPDECI: Nonbond update at step 1133040 UPDECI: Nonbond update at step 1133060 UPDECI: Nonbond update at step 1133080 DYNA> 1133100 2266.20000 -3774.03379 2077.53543 -5851.56921 304.48912 DYNA PROP> 21.16986 -3752.96462 2135.05536 21.06917 1486.47127 DYNA INTERN> 664.04041 933.41977 0.00000 353.03176 303.16312 DYNA EXTERN> -1851.15981 -3725.17377 0.00000 -2528.89069 0.00000 DYNA PRESS> 0.00000 -990.98085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133100 UPDECI: Nonbond update at step 1133120 UPDECI: Nonbond update at step 1133140 UPDECI: Nonbond update at step 1133160 UPDECI: Nonbond update at step 1133180 DYNA> 1133200 2266.40000 -3771.75201 2033.68483 -5805.43683 298.06226 DYNA PROP> 21.67570 -3753.06887 2094.48129 18.68313 2217.56528 DYNA INTERN> 686.12821 951.87019 0.00000 363.66102 316.22974 DYNA EXTERN> -1880.57982 -3694.67302 0.00000 -2548.07315 0.00000 DYNA PRESS> 0.00000 -1478.37685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1133200 2266.40000 -3771.75201 2033.68483 -5805.43683 298.06226 DYNA PROP> 21.67570 -3749.61232 2094.48129 22.13968 2217.56528 DYNA INTERN> 686.12821 951.87019 0.00000 363.66102 316.22974 DYNA EXTERN> -1880.57982 -3694.67302 0.00000 -2548.07315 0.00000 DYNA PRESS> 0.00000 -1478.37685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133200 UPDECI: Nonbond update at step 1133220 UPDECI: Nonbond update at step 1133240 UPDECI: Nonbond update at step 1133260 UPDECI: Nonbond update at step 1133280 DYNA> 1133300 2266.60000 -3772.92086 2050.42879 -5823.34965 300.51630 DYNA PROP> 21.46153 -3752.37553 2109.58090 20.54533 3262.03582 DYNA INTERN> 703.92233 909.99843 0.00000 373.17997 293.13284 DYNA EXTERN> -1831.65419 -3733.18797 0.00000 -2538.74105 0.00000 DYNA PRESS> 0.00000 -2174.69055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133300 UPDECI: Nonbond update at step 1133320 UPDECI: Nonbond update at step 1133340 UPDECI: Nonbond update at step 1133360 UPDECI: Nonbond update at step 1133380 DYNA> 1133400 2266.80000 -3774.14773 2058.52520 -5832.67293 301.70293 DYNA PROP> 21.16152 -3752.76686 2116.10184 21.38088 430.27710 DYNA INTERN> 670.98781 918.84944 0.00000 360.31384 292.11540 DYNA EXTERN> -1812.89354 -3716.26525 0.00000 -2545.78063 0.00000 DYNA PRESS> 0.00000 -286.85140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1133400 2266.80000 -3774.14773 2058.52520 -5832.67293 301.70293 DYNA PROP> 21.16152 -3758.40317 2116.10184 15.74457 430.27710 DYNA INTERN> 670.98781 918.84944 0.00000 360.31384 292.11540 DYNA EXTERN> -1812.89354 -3716.26525 0.00000 -2545.78063 0.00000 DYNA PRESS> 0.00000 -286.85140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133400 UPDECI: Nonbond update at step 1133420 UPDECI: Nonbond update at step 1133440 UPDECI: Nonbond update at step 1133460 UPDECI: Nonbond update at step 1133480 DYNA> 1133500 2267.00000 -3772.60272 2039.90138 -5812.50410 298.97337 DYNA PROP> 21.52419 -3753.25454 2099.38484 19.34818 1835.40837 DYNA INTERN> 680.70014 953.89552 0.00000 365.60526 286.76944 DYNA EXTERN> -1842.11833 -3704.01637 0.00000 -2553.33978 0.00000 DYNA PRESS> 0.00000 -1223.60558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133500 UPDECI: Nonbond update at step 1133520 UPDECI: Nonbond update at step 1133540 UPDECI: Nonbond update at step 1133560 UPDECI: Nonbond update at step 1133580 DYNA> 1133600 2267.20000 -3770.16371 2017.60382 -5787.76752 295.70538 DYNA PROP> 21.75874 -3752.83398 2078.86433 17.32973 2297.09787 DYNA INTERN> 677.68231 957.23867 0.00000 371.64896 296.63040 DYNA EXTERN> -1873.24000 -3664.19127 0.00000 -2553.53660 0.00000 DYNA PRESS> 0.00000 -1531.39858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1133600 2267.20000 -3770.16371 2017.60382 -5787.76752 295.70538 DYNA PROP> 21.75874 -3753.99245 2078.86433 16.17126 2297.09787 DYNA INTERN> 677.68231 957.23867 0.00000 371.64896 296.63040 DYNA EXTERN> -1873.24000 -3664.19127 0.00000 -2553.53660 0.00000 DYNA PRESS> 0.00000 -1531.39858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133600 UPDECI: Nonbond update at step 1133620 UPDECI: Nonbond update at step 1133640 UPDECI: Nonbond update at step 1133660 UPDECI: Nonbond update at step 1133680 DYNA> 1133700 2267.40000 -3772.88730 2048.66315 -5821.55045 300.25752 DYNA PROP> 21.14854 -3751.97361 2106.81019 20.91369 1691.05487 DYNA INTERN> 670.95364 936.21430 0.00000 387.18083 312.58832 DYNA EXTERN> -1861.51922 -3722.55784 0.00000 -2544.41049 0.00000 DYNA PRESS> 0.00000 -1127.36991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133700 UPDECI: Nonbond update at step 1133720 UPDECI: Nonbond update at step 1133740 UPDECI: Nonbond update at step 1133760 UPDECI: Nonbond update at step 1133780 DYNA> 1133800 2267.60000 -3768.64776 2051.56043 -5820.20819 300.68215 DYNA PROP> 21.53976 -3751.10460 2112.50306 17.54316 1245.66950 DYNA INTERN> 650.20522 976.07064 0.00000 359.39347 316.29585 DYNA EXTERN> -1875.04229 -3721.86158 0.00000 -2525.26949 0.00000 DYNA PRESS> 0.00000 -830.44633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1133800 2267.60000 -3768.64776 2051.56043 -5820.20819 300.68215 DYNA PROP> 21.53976 -3742.60841 2112.50306 26.03935 1245.66950 DYNA INTERN> 650.20522 976.07064 0.00000 359.39347 316.29585 DYNA EXTERN> -1875.04229 -3721.86158 0.00000 -2525.26949 0.00000 DYNA PRESS> 0.00000 -830.44633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133800 UPDECI: Nonbond update at step 1133820 UPDECI: Nonbond update at step 1133840 UPDECI: Nonbond update at step 1133860 UPDECI: Nonbond update at step 1133880 DYNA> 1133900 2267.80000 -3771.26743 2047.45092 -5818.71835 300.07985 DYNA PROP> 21.31602 -3751.13690 2106.31088 20.13052 2654.05586 DYNA INTERN> 689.42171 957.54925 0.00000 380.34302 328.09671 DYNA EXTERN> -1874.70577 -3771.23417 0.00000 -2528.18910 0.00000 DYNA PRESS> 0.00000 -1769.37057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1133900 UPDECI: Nonbond update at step 1133920 UPDECI: Nonbond update at step 1133940 UPDECI: Nonbond update at step 1133960 UPDECI: Nonbond update at step 1133980 DYNA> 1134000 2268.00000 -3770.76171 2086.61979 -5857.38150 305.82055 DYNA PROP> 21.56237 -3750.97348 2145.81450 19.78823 2343.64959 DYNA INTERN> 702.35186 888.44646 0.00000 374.78571 311.76762 DYNA EXTERN> -1862.71746 -3737.93716 0.00000 -2534.07852 0.00000 DYNA PRESS> 0.00000 -1562.43306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2268.00000 -3772.18387 2046.80780 -5818.99167 299.98559 AVER PROP> 21.41272 -3752.44539 2106.01546 19.73848 2099.72768 AVER INTERN> 673.04407 946.66438 0.00000 365.84532 306.73484 AVER EXTERN> -1853.38387 -3717.38602 0.00000 -2540.51039 0.00000 AVER PRESS> 0.00000 -1399.81845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2268.00000 1.45625 24.46302 25.13543 3.58536 FLUC PROP> 0.24099 0.82953 23.69060 1.30178 780.52552 FLUC INTERN> 18.49860 19.78210 0.00000 13.57489 12.64871 FLUC EXTERN> 18.43807 26.72670 0.00000 11.28915 0.00000 FLUC PRESS> 0.00000 520.35035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.45136399E-03 2.45136399E-03 E AT STEP 0 : -3753.6723 -3753.6723 CORR. COEFFICIENT : 0.85307404 0.85307404 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1134000 2268.00000 -3770.76171 2086.61979 -5857.38150 305.82055 DYNA PROP> 21.56237 -3744.61075 2145.81450 26.15096 2343.64959 DYNA INTERN> 702.35186 888.44646 0.00000 374.78571 311.76762 DYNA EXTERN> -1862.71746 -3737.93716 0.00000 -2534.07852 0.00000 DYNA PRESS> 0.00000 -1562.43306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134000 UPDECI: Nonbond update at step 1134020 UPDECI: Nonbond update at step 1134040 UPDECI: Nonbond update at step 1134060 UPDECI: Nonbond update at step 1134080 DYNA> 1134100 2268.20000 -3771.99455 2070.01871 -5842.01326 303.38745 DYNA PROP> 21.31374 -3751.29063 2128.87602 20.70392 1113.53626 DYNA INTERN> 665.42513 924.19854 0.00000 384.85585 304.49216 DYNA EXTERN> -1862.44766 -3717.27103 0.00000 -2541.26625 0.00000 DYNA PRESS> 0.00000 -742.35751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134100 UPDECI: Nonbond update at step 1134120 UPDECI: Nonbond update at step 1134140 UPDECI: Nonbond update at step 1134160 UPDECI: Nonbond update at step 1134180 DYNA> 1134200 2268.40000 -3772.23091 2082.09871 -5854.32962 305.15792 DYNA PROP> 21.46537 -3751.16439 2141.10269 21.06652 2577.62273 DYNA INTERN> 693.41707 932.59331 0.00000 370.31098 289.97068 DYNA EXTERN> -1882.61234 -3714.09796 0.00000 -2543.91136 0.00000 DYNA PRESS> 0.00000 -1718.41516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1134200 2268.40000 -3772.23091 2082.09871 -5854.32962 305.15792 DYNA PROP> 21.46537 -3745.50876 2141.10269 26.72215 2577.62273 DYNA INTERN> 693.41707 932.59331 0.00000 370.31098 289.97068 DYNA EXTERN> -1882.61234 -3714.09796 0.00000 -2543.91136 0.00000 DYNA PRESS> 0.00000 -1718.41516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134200 UPDECI: Nonbond update at step 1134220 UPDECI: Nonbond update at step 1134240 UPDECI: Nonbond update at step 1134260 UPDECI: Nonbond update at step 1134280 DYNA> 1134300 2268.60000 -3772.96958 2034.16757 -5807.13715 298.13301 DYNA PROP> 21.24332 -3751.15932 2092.57965 21.81026 1792.90832 DYNA INTERN> 655.38358 957.75295 0.00000 357.41159 309.34190 DYNA EXTERN> -1840.23403 -3708.73406 0.00000 -2538.05908 0.00000 DYNA PRESS> 0.00000 -1195.27222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134300 UPDECI: Nonbond update at step 1134320 UPDECI: Nonbond update at step 1134340 UPDECI: Nonbond update at step 1134360 UPDECI: Nonbond update at step 1134380 DYNA> 1134400 2268.80000 -3770.32464 2021.24129 -5791.56592 296.23850 DYNA PROP> 21.89210 -3752.13504 2082.35846 18.18960 3098.75001 DYNA INTERN> 702.64988 943.37139 0.00000 367.97760 285.99744 DYNA EXTERN> -1830.88145 -3721.69053 0.00000 -2538.99026 0.00000 DYNA PRESS> 0.00000 -2065.83334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1134400 2268.80000 -3770.32464 2021.24129 -5791.56592 296.23850 DYNA PROP> 21.89210 -3749.09683 2082.35846 21.22780 3098.75001 DYNA INTERN> 702.64988 943.37139 0.00000 367.97760 285.99744 DYNA EXTERN> -1830.88145 -3721.69053 0.00000 -2538.99026 0.00000 DYNA PRESS> 0.00000 -2065.83334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134400 UPDECI: Nonbond update at step 1134420 UPDECI: Nonbond update at step 1134440 UPDECI: Nonbond update at step 1134460 UPDECI: Nonbond update at step 1134480 DYNA> 1134500 2269.00000 -3769.63866 2051.05884 -5820.69749 300.60864 DYNA PROP> 21.63030 -3750.95912 2111.68560 18.67953 2733.65478 DYNA INTERN> 692.70396 941.09507 0.00000 377.57646 297.95520 DYNA EXTERN> -1857.19815 -3736.76513 0.00000 -2536.06492 0.00000 DYNA PRESS> 0.00000 -1822.43652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134500 UPDECI: Nonbond update at step 1134520 UPDECI: Nonbond update at step 1134540 UPDECI: Nonbond update at step 1134560 UPDECI: Nonbond update at step 1134580 DYNA> 1134600 2269.20000 -3768.04018 2047.88993 -5815.93011 300.14419 DYNA PROP> 21.69222 -3750.04709 2108.67126 17.99310 3307.52351 DYNA INTERN> 708.59872 940.74881 0.00000 370.62637 314.35499 DYNA EXTERN> -1886.48900 -3742.56847 0.00000 -2521.20153 0.00000 DYNA PRESS> 0.00000 -2205.01567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1134600 2269.20000 -3768.04018 2047.88993 -5815.93011 300.14419 DYNA PROP> 21.69222 -3745.26663 2108.67126 22.77355 3307.52351 DYNA INTERN> 708.59872 940.74881 0.00000 370.62637 314.35499 DYNA EXTERN> -1886.48900 -3742.56847 0.00000 -2521.20153 0.00000 DYNA PRESS> 0.00000 -2205.01567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134600 UPDECI: Nonbond update at step 1134620 UPDECI: Nonbond update at step 1134640 UPDECI: Nonbond update at step 1134660 UPDECI: Nonbond update at step 1134680 DYNA> 1134700 2269.40000 -3770.63400 2091.32867 -5861.96266 306.51069 DYNA PROP> 21.03984 -3749.38674 2149.08407 21.24726 730.86287 DYNA INTERN> 665.02221 942.70520 0.00000 388.13595 283.58379 DYNA EXTERN> -1885.11629 -3748.34544 0.00000 -2507.94808 0.00000 DYNA PRESS> 0.00000 -487.24191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134700 UPDECI: Nonbond update at step 1134720 UPDECI: Nonbond update at step 1134740 UPDECI: Nonbond update at step 1134760 UPDECI: Nonbond update at step 1134780 DYNA> 1134800 2269.60000 -3768.29154 2007.24421 -5775.53575 294.18705 DYNA PROP> 21.51844 -3749.46505 2067.33519 18.82650 1372.47485 DYNA INTERN> 672.26516 976.49152 0.00000 375.68867 309.25448 DYNA EXTERN> -1883.59918 -3724.98540 0.00000 -2500.65100 0.00000 DYNA PRESS> 0.00000 -914.98323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1134800 2269.60000 -3768.29154 2007.24421 -5775.53575 294.18705 DYNA PROP> 21.51844 -3750.52345 2067.33519 17.76809 1372.47485 DYNA INTERN> 672.26516 976.49152 0.00000 375.68867 309.25448 DYNA EXTERN> -1883.59918 -3724.98540 0.00000 -2500.65100 0.00000 DYNA PRESS> 0.00000 -914.98323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134800 UPDECI: Nonbond update at step 1134820 UPDECI: Nonbond update at step 1134840 UPDECI: Nonbond update at step 1134860 UPDECI: Nonbond update at step 1134880 DYNA> 1134900 2269.80000 -3769.88665 2069.44488 -5839.33153 303.30334 DYNA PROP> 21.52316 -3749.56353 2128.72380 20.32312 3700.84816 DYNA INTERN> 693.17352 947.55719 0.00000 367.95821 309.79100 DYNA EXTERN> -1929.50424 -3716.85728 0.00000 -2511.44993 0.00000 DYNA PRESS> 0.00000 -2467.23211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1134900 UPDECI: Nonbond update at step 1134920 UPDECI: Nonbond update at step 1134940 UPDECI: Nonbond update at step 1134960 UPDECI: Nonbond update at step 1134980 DYNA> 1135000 2270.00000 -3769.48337 2036.01674 -5805.50012 298.40403 DYNA PROP> 21.42448 -3749.44517 2095.34026 20.03820 2112.87076 DYNA INTERN> 683.66225 972.42482 0.00000 386.19838 281.30481 DYNA EXTERN> -1896.30734 -3719.07616 0.00000 -2513.70688 0.00000 DYNA PRESS> 0.00000 -1408.58051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2270.00000 -3770.34193 2044.29043 -5814.63236 299.61664 AVER PROP> 21.48140 -3750.50103 2103.82292 19.84090 2069.96298 AVER INTERN> 680.15441 946.24801 0.00000 380.47026 302.66011 AVER EXTERN> -1870.73548 -3728.68993 0.00000 -2524.73974 0.00000 AVER PRESS> 0.00000 -1379.97532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2270.00000 1.49632 24.12126 24.75475 3.53528 FLUC PROP> 0.22963 0.93552 23.39808 1.23502 765.79812 FLUC INTERN> 18.25316 19.61717 0.00000 12.86293 12.30952 FLUC EXTERN> 26.43084 18.09996 0.00000 15.80686 0.00000 FLUC PRESS> 0.00000 510.53208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.61211777E-03 2.61211777E-03 E AT STEP 0 : -3751.8084 -3751.8084 CORR. COEFFICIENT : 0.80602702 0.80602702 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1135000 2270.00000 -3769.48337 2036.01674 -5805.50012 298.40403 DYNA PROP> 21.42448 -3751.66794 2095.34026 17.81544 2112.87076 DYNA INTERN> 683.66225 972.42482 0.00000 386.19838 281.30481 DYNA EXTERN> -1896.30734 -3719.07616 0.00000 -2513.70688 0.00000 DYNA PRESS> 0.00000 -1408.58051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135000 UPDECI: Nonbond update at step 1135020 UPDECI: Nonbond update at step 1135040 UPDECI: Nonbond update at step 1135060 UPDECI: Nonbond update at step 1135080 DYNA> 1135100 2270.20000 -3767.50638 2015.15611 -5782.66248 295.34664 DYNA PROP> 21.81240 -3749.58432 2076.45536 17.92206 2533.46546 DYNA INTERN> 694.96034 952.24402 0.00000 371.28201 323.55374 DYNA EXTERN> -1877.24995 -3736.19137 0.00000 -2511.26127 0.00000 DYNA PRESS> 0.00000 -1688.97697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135100 UPDECI: Nonbond update at step 1135120 UPDECI: Nonbond update at step 1135140 UPDECI: Nonbond update at step 1135160 UPDECI: Nonbond update at step 1135180 DYNA> 1135200 2270.40000 -3770.87474 2075.99705 -5846.87180 304.26365 DYNA PROP> 21.37174 -3750.14431 2134.53297 20.73044 2483.57112 DYNA INTERN> 673.75624 968.41145 0.00000 381.77644 278.58496 DYNA EXTERN> -1892.36527 -3732.09641 0.00000 -2524.93920 0.00000 DYNA PRESS> 0.00000 -1655.71408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1135200 2270.40000 -3770.87474 2075.99705 -5846.87180 304.26365 DYNA PROP> 21.37174 -3748.09362 2134.53297 22.78113 2483.57112 DYNA INTERN> 673.75624 968.41145 0.00000 381.77644 278.58496 DYNA EXTERN> -1892.36527 -3732.09641 0.00000 -2524.93920 0.00000 DYNA PRESS> 0.00000 -1655.71408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135200 UPDECI: Nonbond update at step 1135220 UPDECI: Nonbond update at step 1135240 UPDECI: Nonbond update at step 1135260 UPDECI: Nonbond update at step 1135280 DYNA> 1135300 2270.60000 -3772.11186 2088.01144 -5860.12329 306.02451 DYNA PROP> 21.05380 -3749.91822 2144.92834 22.19364 1713.84609 DYNA INTERN> 644.53425 951.04640 0.00000 382.11350 310.88900 DYNA EXTERN> -1880.48206 -3737.70426 0.00000 -2530.52014 0.00000 DYNA PRESS> 0.00000 -1142.56406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135300 UPDECI: Nonbond update at step 1135320 UPDECI: Nonbond update at step 1135340 UPDECI: Nonbond update at step 1135360 UPDECI: Nonbond update at step 1135380 DYNA> 1135400 2270.80000 -3770.12668 2012.85524 -5782.98192 295.00942 DYNA PROP> 21.54816 -3750.97624 2072.52991 19.15044 2118.20776 DYNA INTERN> 676.44468 972.46864 0.00000 374.96459 325.75469 DYNA EXTERN> -1865.58339 -3722.07425 0.00000 -2544.95686 0.00000 DYNA PRESS> 0.00000 -1412.13850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1135400 2270.80000 -3770.12668 2012.85524 -5782.98192 295.00942 DYNA PROP> 21.54816 -3756.97973 2072.52991 13.14695 2118.20776 DYNA INTERN> 676.44468 972.46864 0.00000 374.96459 325.75469 DYNA EXTERN> -1865.58339 -3722.07425 0.00000 -2544.95686 0.00000 DYNA PRESS> 0.00000 -1412.13850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135400 UPDECI: Nonbond update at step 1135420 UPDECI: Nonbond update at step 1135440 UPDECI: Nonbond update at step 1135460 UPDECI: Nonbond update at step 1135480 DYNA> 1135500 2271.00000 -3770.92067 2022.25129 -5793.17196 296.38653 DYNA PROP> 21.07700 -3750.27807 2080.49189 20.64260 1514.17078 DYNA INTERN> 670.76268 945.01503 0.00000 395.21720 318.48966 DYNA EXTERN> -1881.61171 -3690.86924 0.00000 -2550.17558 0.00000 DYNA PRESS> 0.00000 -1009.44718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135500 UPDECI: Nonbond update at step 1135520 UPDECI: Nonbond update at step 1135540 UPDECI: Nonbond update at step 1135560 UPDECI: Nonbond update at step 1135580 DYNA> 1135600 2271.20000 -3771.06608 2011.90270 -5782.96877 294.86981 DYNA PROP> 21.31771 -3750.62637 2070.80275 20.43971 2359.14622 DYNA INTERN> 661.37639 956.33886 0.00000 387.85004 325.18178 DYNA EXTERN> -1820.99321 -3747.06835 0.00000 -2545.65429 0.00000 DYNA PRESS> 0.00000 -1572.76415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1135600 2271.20000 -3771.06608 2011.90270 -5782.96877 294.86981 DYNA PROP> 21.31771 -3748.71583 2070.80275 22.35024 2359.14622 DYNA INTERN> 661.37639 956.33886 0.00000 387.85004 325.18178 DYNA EXTERN> -1820.99321 -3747.06835 0.00000 -2545.65429 0.00000 DYNA PRESS> 0.00000 -1572.76415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135600 UPDECI: Nonbond update at step 1135620 UPDECI: Nonbond update at step 1135640 UPDECI: Nonbond update at step 1135660 UPDECI: Nonbond update at step 1135680 DYNA> 1135700 2271.40000 -3769.89534 2031.40493 -5801.30027 297.72811 DYNA PROP> 21.49671 -3750.72526 2091.51816 19.17008 3895.15179 DYNA INTERN> 680.91680 967.59712 0.00000 381.54725 306.78022 DYNA EXTERN> -1861.20824 -3729.72916 0.00000 -2547.20426 0.00000 DYNA PRESS> 0.00000 -2596.76786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135700 UPDECI: Nonbond update at step 1135720 UPDECI: Nonbond update at step 1135740 UPDECI: Nonbond update at step 1135760 UPDECI: Nonbond update at step 1135780 DYNA> 1135800 2271.60000 -3770.60671 2071.01317 -5841.61988 303.53320 DYNA PROP> 21.42474 -3750.63955 2130.33200 19.96716 2172.82971 DYNA INTERN> 683.35952 921.39120 0.00000 390.89406 305.48344 DYNA EXTERN> -1864.33548 -3745.81746 0.00000 -2532.59515 0.00000 DYNA PRESS> 0.00000 -1448.55314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1135800 2271.60000 -3770.60671 2071.01317 -5841.61988 303.53320 DYNA PROP> 21.42474 -3756.34578 2130.33200 14.26093 2172.82971 DYNA INTERN> 683.35952 921.39120 0.00000 390.89406 305.48344 DYNA EXTERN> -1864.33548 -3745.81746 0.00000 -2532.59515 0.00000 DYNA PRESS> 0.00000 -1448.55314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135800 UPDECI: Nonbond update at step 1135820 UPDECI: Nonbond update at step 1135840 UPDECI: Nonbond update at step 1135860 UPDECI: Nonbond update at step 1135880 DYNA> 1135900 2271.80000 -3768.50963 2008.76453 -5777.27416 294.40987 DYNA PROP> 21.59985 -3749.36778 2069.33593 19.14185 2773.70386 DYNA INTERN> 686.90578 961.76543 0.00000 372.33368 314.33937 DYNA EXTERN> -1850.53745 -3734.15751 0.00000 -2527.92346 0.00000 DYNA PRESS> 0.00000 -1849.13591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1135900 UPDECI: Nonbond update at step 1135920 UPDECI: Nonbond update at step 1135940 UPDECI: Nonbond update at step 1135960 UPDECI: Nonbond update at step 1135980 DYNA> 1136000 2272.00000 -3769.69499 2069.21470 -5838.90969 303.26961 DYNA PROP> 21.36921 -3748.65487 2127.25748 21.04012 2323.95976 DYNA INTERN> 663.87253 927.55429 0.00000 388.73316 309.30422 DYNA EXTERN> -1888.79068 -3721.27004 0.00000 -2518.31317 0.00000 DYNA PRESS> 0.00000 -1549.30651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2272.00000 -3769.86576 2044.73720 -5814.60296 299.68212 AVER PROP> 21.43233 -3750.06854 2104.12388 19.79722 2121.49790 AVER INTERN> 675.03911 944.32357 0.00000 383.81696 306.06527 AVER EXTERN> -1857.99027 -3734.10753 0.00000 -2531.75008 0.00000 AVER PRESS> 0.00000 -1414.33193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2272.00000 1.21384 23.84613 24.56767 3.49495 FLUC PROP> 0.20596 0.61881 23.15591 1.16071 739.30331 FLUC INTERN> 16.77028 20.25536 0.00000 12.56227 11.64958 FLUC EXTERN> 21.28956 18.57188 0.00000 13.70783 0.00000 FLUC PRESS> 0.00000 492.86887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.86252229E-06 -4.86252229E-06 E AT STEP 0 : -3750.0661 -3750.0661 CORR. COEFFICIENT : -2.26835892E-03 -2.26835892E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1136000 2272.00000 -3769.69499 2069.21470 -5838.90969 303.26961 DYNA PROP> 21.36921 -3748.82394 2127.25748 20.87105 2323.95976 DYNA INTERN> 663.87253 927.55429 0.00000 388.73316 309.30422 DYNA EXTERN> -1888.79068 -3721.27004 0.00000 -2518.31317 0.00000 DYNA PRESS> 0.00000 -1549.30651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136000 UPDECI: Nonbond update at step 1136020 UPDECI: Nonbond update at step 1136040 UPDECI: Nonbond update at step 1136060 UPDECI: Nonbond update at step 1136080 DYNA> 1136100 2272.20000 -3769.30662 2005.98240 -5775.28902 294.00212 DYNA PROP> 21.07186 -3749.73064 2065.38687 19.57598 1045.52796 DYNA INTERN> 660.83964 964.96534 0.00000 378.04232 307.78817 DYNA EXTERN> -1856.79638 -3703.08530 0.00000 -2527.04282 0.00000 DYNA PRESS> 0.00000 -697.01864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136100 UPDECI: Nonbond update at step 1136120 UPDECI: Nonbond update at step 1136140 UPDECI: Nonbond update at step 1136160 UPDECI: Nonbond update at step 1136180 DYNA> 1136200 2272.40000 -3765.64563 2000.36921 -5766.01484 293.17943 DYNA PROP> 21.94013 -3749.17075 2063.05639 16.47488 4239.72334 DYNA INTERN> 712.53706 950.99035 0.00000 364.60760 292.27648 DYNA EXTERN> -1837.68278 -3715.69636 0.00000 -2533.04719 0.00000 DYNA PRESS> 0.00000 -2826.48222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1136200 2272.40000 -3765.64563 2000.36921 -5766.01484 293.17943 DYNA PROP> 21.94013 -3745.08296 2063.05639 20.56267 4239.72334 DYNA INTERN> 712.53706 950.99035 0.00000 364.60760 292.27648 DYNA EXTERN> -1837.68278 -3715.69636 0.00000 -2533.04719 0.00000 DYNA PRESS> 0.00000 -2826.48222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136200 UPDECI: Nonbond update at step 1136220 UPDECI: Nonbond update at step 1136240 UPDECI: Nonbond update at step 1136260 UPDECI: Nonbond update at step 1136280 DYNA> 1136300 2272.60000 -3770.32401 2057.49676 -5827.82077 301.55220 DYNA PROP> 21.14963 -3749.48598 2115.93415 20.83804 2240.81185 DYNA INTERN> 666.37074 938.95138 0.00000 353.91812 286.81315 DYNA EXTERN> -1833.70709 -3701.96795 0.00000 -2538.19912 0.00000 DYNA PRESS> 0.00000 -1493.87457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136300 UPDECI: Nonbond update at step 1136320 UPDECI: Nonbond update at step 1136340 UPDECI: Nonbond update at step 1136360 UPDECI: Nonbond update at step 1136380 DYNA> 1136400 2272.80000 -3769.57950 2027.64675 -5797.22625 297.17730 DYNA PROP> 21.61083 -3750.53610 2087.60632 19.04340 2119.59911 DYNA INTERN> 682.67075 944.74536 0.00000 357.68438 323.73682 DYNA EXTERN> -1862.91574 -3684.28103 0.00000 -2558.86679 0.00000 DYNA PRESS> 0.00000 -1413.06607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1136400 2272.80000 -3769.57950 2027.64675 -5797.22625 297.17730 DYNA PROP> 21.61083 -3747.91171 2087.60632 21.66779 2119.59911 DYNA INTERN> 682.67075 944.74536 0.00000 357.68438 323.73682 DYNA EXTERN> -1862.91574 -3684.28103 0.00000 -2558.86679 0.00000 DYNA PRESS> 0.00000 -1413.06607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136400 UPDECI: Nonbond update at step 1136420 UPDECI: Nonbond update at step 1136440 UPDECI: Nonbond update at step 1136460 UPDECI: Nonbond update at step 1136480 DYNA> 1136500 2273.00000 -3771.88754 2068.84756 -5840.73509 303.21580 DYNA PROP> 21.25990 -3750.54906 2126.97322 21.33847 2536.10235 DYNA INTERN> 666.15256 908.83387 0.00000 369.54441 281.72431 DYNA EXTERN> -1818.21394 -3684.65891 0.00000 -2564.11742 0.00000 DYNA PRESS> 0.00000 -1690.73490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136500 UPDECI: Nonbond update at step 1136520 UPDECI: Nonbond update at step 1136540 UPDECI: Nonbond update at step 1136560 UPDECI: Nonbond update at step 1136580 DYNA> 1136600 2273.20000 -3769.98485 2051.40070 -5821.38554 300.65874 DYNA PROP> 21.41359 -3749.61132 2111.12141 20.37353 1327.09454 DYNA INTERN> 656.30404 939.12054 0.00000 373.65704 288.29025 DYNA EXTERN> -1805.52814 -3725.65691 0.00000 -2547.57236 0.00000 DYNA PRESS> 0.00000 -884.72970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1136600 2273.20000 -3769.98485 2051.40070 -5821.38554 300.65874 DYNA PROP> 21.41359 -3744.57191 2111.12141 25.41293 1327.09454 DYNA INTERN> 656.30404 939.12054 0.00000 373.65704 288.29025 DYNA EXTERN> -1805.52814 -3725.65691 0.00000 -2547.57236 0.00000 DYNA PRESS> 0.00000 -884.72970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136600 UPDECI: Nonbond update at step 1136620 UPDECI: Nonbond update at step 1136640 UPDECI: Nonbond update at step 1136660 UPDECI: Nonbond update at step 1136680 DYNA> 1136700 2273.40000 -3768.68977 2018.59543 -5787.28520 295.85071 DYNA PROP> 21.50277 -3749.72705 2079.24865 18.96272 2742.02024 DYNA INTERN> 684.29936 960.49360 0.00000 370.98862 298.50838 DYNA EXTERN> -1847.93064 -3690.68161 0.00000 -2562.96290 0.00000 DYNA PRESS> 0.00000 -1828.01349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136700 UPDECI: Nonbond update at step 1136720 UPDECI: Nonbond update at step 1136740 UPDECI: Nonbond update at step 1136760 UPDECI: Nonbond update at step 1136780 DYNA> 1136800 2273.60000 -3766.31871 2035.19680 -5801.51551 298.28385 DYNA PROP> 21.95432 -3748.81255 2097.26770 17.50616 2936.14461 DYNA INTERN> 692.93443 947.31798 0.00000 378.89867 284.92854 DYNA EXTERN> -1843.30780 -3713.78481 0.00000 -2548.50252 0.00000 DYNA PRESS> 0.00000 -1957.42974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1136800 2273.60000 -3766.31871 2035.19680 -5801.51551 298.28385 DYNA PROP> 21.95432 -3742.81801 2097.26770 23.50070 2936.14461 DYNA INTERN> 692.93443 947.31798 0.00000 378.89867 284.92854 DYNA EXTERN> -1843.30780 -3713.78481 0.00000 -2548.50252 0.00000 DYNA PRESS> 0.00000 -1957.42974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136800 UPDECI: Nonbond update at step 1136820 UPDECI: Nonbond update at step 1136840 UPDECI: Nonbond update at step 1136860 UPDECI: Nonbond update at step 1136880 DYNA> 1136900 2273.80000 -3770.74337 2055.88756 -5826.63093 301.31635 DYNA PROP> 20.93677 -3748.64320 2113.75015 22.10018 1645.63942 DYNA INTERN> 647.23563 939.01054 0.00000 368.54159 299.60968 DYNA EXTERN> -1810.24486 -3732.13152 0.00000 -2538.65198 0.00000 DYNA PRESS> 0.00000 -1097.09295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1136900 UPDECI: Nonbond update at step 1136920 UPDECI: Nonbond update at step 1136940 UPDECI: Nonbond update at step 1136960 UPDECI: Nonbond update at step 1136980 DYNA> 1137000 2274.00000 -3769.19962 2040.57103 -5809.77065 299.07152 DYNA PROP> 21.14736 -3748.03221 2099.23610 21.16741 3644.27550 DYNA INTERN> 670.54695 961.72147 0.00000 401.59675 299.85878 DYNA EXTERN> -1885.61726 -3713.72504 0.00000 -2544.15230 0.00000 DYNA PRESS> 0.00000 -2429.51700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2274.00000 -3769.30069 2035.19625 -5804.49693 298.28377 AVER PROP> 21.40045 -3749.45918 2094.71885 19.84150 2150.23868 AVER INTERN> 674.23449 943.00004 0.00000 372.97329 301.25115 AVER EXTERN> -1841.92238 -3708.07911 0.00000 -2545.95442 0.00000 AVER PRESS> 0.00000 -1433.49245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2274.00000 1.45110 24.56867 25.44155 3.60085 FLUC PROP> 0.25467 0.69391 23.72370 1.42168 753.74466 FLUC INTERN> 18.83020 20.47738 0.00000 11.57960 13.04133 FLUC EXTERN> 20.12596 20.07558 0.00000 13.09421 0.00000 FLUC PRESS> 0.00000 502.49644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.37226091E-04 6.37226091E-04 E AT STEP 0 : -3749.7781 -3749.7781 CORR. COEFFICIENT : 0.26509376 0.26509376 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1137000 2274.00000 -3769.19962 2040.57103 -5809.77065 299.07152 DYNA PROP> 21.14736 -3745.09491 2099.23610 24.10470 3644.27550 DYNA INTERN> 670.54695 961.72147 0.00000 401.59675 299.85878 DYNA EXTERN> -1885.61726 -3713.72504 0.00000 -2544.15230 0.00000 DYNA PRESS> 0.00000 -2429.51700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137000 UPDECI: Nonbond update at step 1137020 UPDECI: Nonbond update at step 1137040 UPDECI: Nonbond update at step 1137060 UPDECI: Nonbond update at step 1137080 DYNA> 1137100 2274.20000 -3767.21655 2066.48370 -5833.70025 302.86935 DYNA PROP> 21.34549 -3747.63210 2126.21630 19.58445 2633.13845 DYNA INTERN> 692.43571 941.40800 0.00000 380.61055 267.07719 DYNA EXTERN> -1860.54240 -3726.11650 0.00000 -2528.57279 0.00000 DYNA PRESS> 0.00000 -1755.42563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137100 UPDECI: Nonbond update at step 1137120 UPDECI: Nonbond update at step 1137140 UPDECI: Nonbond update at step 1137160 UPDECI: Nonbond update at step 1137180 DYNA> 1137200 2274.40000 -3768.98622 2062.43787 -5831.42409 302.27638 DYNA PROP> 21.17426 -3747.47036 2121.13334 21.51585 1624.91244 DYNA INTERN> 664.99576 953.27275 0.00000 362.62695 310.68001 DYNA EXTERN> -1866.13845 -3740.50522 0.00000 -2516.35590 0.00000 DYNA PRESS> 0.00000 -1083.27496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1137200 2274.40000 -3768.98622 2062.43787 -5831.42409 302.27638 DYNA PROP> 21.17426 -3750.11213 2121.13334 18.87409 1624.91244 DYNA INTERN> 664.99576 953.27275 0.00000 362.62695 310.68001 DYNA EXTERN> -1866.13845 -3740.50522 0.00000 -2516.35590 0.00000 DYNA PRESS> 0.00000 -1083.27496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137200 UPDECI: Nonbond update at step 1137220 UPDECI: Nonbond update at step 1137240 UPDECI: Nonbond update at step 1137260 UPDECI: Nonbond update at step 1137280 DYNA> 1137300 2274.60000 -3766.10756 1988.72571 -5754.83328 291.47293 DYNA PROP> 21.74492 -3748.05726 2049.72805 18.05031 561.86901 DYNA INTERN> 698.90910 956.52739 0.00000 356.03550 308.35694 DYNA EXTERN> -1825.46744 -3738.46912 0.00000 -2510.72565 0.00000 DYNA PRESS> 0.00000 -374.57934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137300 UPDECI: Nonbond update at step 1137320 UPDECI: Nonbond update at step 1137340 UPDECI: Nonbond update at step 1137360 UPDECI: Nonbond update at step 1137380 DYNA> 1137400 2274.80000 -3768.99644 2037.31226 -5806.30870 298.59390 DYNA PROP> 21.02524 -3747.68434 2095.49142 21.31210 1028.03619 DYNA INTERN> 654.45253 919.47463 0.00000 374.20514 318.15540 DYNA EXTERN> -1856.27013 -3676.90636 0.00000 -2539.41992 0.00000 DYNA PRESS> 0.00000 -685.35746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1137400 2274.80000 -3768.99644 2037.31226 -5806.30870 298.59390 DYNA PROP> 21.02524 -3745.21684 2095.49142 23.77960 1028.03619 DYNA INTERN> 654.45253 919.47463 0.00000 374.20514 318.15540 DYNA EXTERN> -1856.27013 -3676.90636 0.00000 -2539.41992 0.00000 DYNA PRESS> 0.00000 -685.35746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137400 UPDECI: Nonbond update at step 1137420 UPDECI: Nonbond update at step 1137440 UPDECI: Nonbond update at step 1137460 UPDECI: Nonbond update at step 1137480 DYNA> 1137500 2275.00000 -3767.10733 2037.51681 -5804.62414 298.62388 DYNA PROP> 21.37274 -3747.20452 2096.48470 19.90281 1767.39925 DYNA INTERN> 663.67734 928.55434 0.00000 394.92426 303.19427 DYNA EXTERN> -1814.95078 -3761.33574 0.00000 -2518.68783 0.00000 DYNA PRESS> 0.00000 -1178.26617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137500 UPDECI: Nonbond update at step 1137520 UPDECI: Nonbond update at step 1137540 UPDECI: Nonbond update at step 1137560 UPDECI: Nonbond update at step 1137580 DYNA> 1137600 2275.20000 -3767.07218 2052.98206 -5820.05424 300.89051 DYNA PROP> 21.40366 -3747.86085 2112.23805 19.21133 1886.73121 DYNA INTERN> 668.20058 956.24009 0.00000 363.89836 301.83642 DYNA EXTERN> -1862.45367 -3711.43937 0.00000 -2536.33664 0.00000 DYNA PRESS> 0.00000 -1257.82080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1137600 2275.20000 -3767.07218 2052.98206 -5820.05424 300.89051 DYNA PROP> 21.40366 -3746.23607 2112.23805 20.83611 1886.73121 DYNA INTERN> 668.20058 956.24009 0.00000 363.89836 301.83642 DYNA EXTERN> -1862.45367 -3711.43937 0.00000 -2536.33664 0.00000 DYNA PRESS> 0.00000 -1257.82080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137600 UPDECI: Nonbond update at step 1137620 UPDECI: Nonbond update at step 1137640 UPDECI: Nonbond update at step 1137660 UPDECI: Nonbond update at step 1137680 DYNA> 1137700 2275.40000 -3768.21635 2068.43305 -5836.64940 303.15505 DYNA PROP> 21.48812 -3748.45301 2127.42950 19.76334 1699.45934 DYNA INTERN> 670.37235 921.71410 0.00000 375.02930 305.39248 DYNA EXTERN> -1832.00701 -3734.38085 0.00000 -2542.76978 0.00000 DYNA PRESS> 0.00000 -1132.97290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137700 UPDECI: Nonbond update at step 1137720 UPDECI: Nonbond update at step 1137740 UPDECI: Nonbond update at step 1137760 UPDECI: Nonbond update at step 1137780 DYNA> 1137800 2275.60000 -3766.22626 2015.12316 -5781.34942 295.34181 DYNA PROP> 21.52841 -3748.07790 2075.52473 18.14836 1183.27509 DYNA INTERN> 680.14126 932.58761 0.00000 368.43442 309.06800 DYNA EXTERN> -1798.89429 -3735.59183 0.00000 -2537.09459 0.00000 DYNA PRESS> 0.00000 -788.85006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1137800 2275.60000 -3766.22626 2015.12316 -5781.34942 295.34181 DYNA PROP> 21.52841 -3742.82083 2075.52473 23.40542 1183.27509 DYNA INTERN> 680.14126 932.58761 0.00000 368.43442 309.06800 DYNA EXTERN> -1798.89429 -3735.59183 0.00000 -2537.09459 0.00000 DYNA PRESS> 0.00000 -788.85006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137800 UPDECI: Nonbond update at step 1137820 UPDECI: Nonbond update at step 1137840 UPDECI: Nonbond update at step 1137860 UPDECI: Nonbond update at step 1137880 DYNA> 1137900 2275.80000 -3767.12843 1983.12904 -5750.25747 290.65267 DYNA PROP> 21.46044 -3747.93978 2042.42235 19.18865 1543.45692 DYNA INTERN> 681.52642 958.92171 0.00000 382.09198 307.93701 DYNA EXTERN> -1850.69952 -3674.73946 0.00000 -2555.29562 0.00000 DYNA PRESS> 0.00000 -1028.97128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1137900 UPDECI: Nonbond update at step 1137920 UPDECI: Nonbond update at step 1137940 UPDECI: Nonbond update at step 1137960 UPDECI: Nonbond update at step 1137980 DYNA> 1138000 2276.00000 -3768.61061 2096.41303 -5865.02364 307.25587 DYNA PROP> 21.18154 -3748.79669 2154.57199 19.81391 2250.12476 DYNA INTERN> 666.75889 887.36225 0.00000 351.96923 306.27964 DYNA EXTERN> -1800.79842 -3712.82869 0.00000 -2563.76652 0.00000 DYNA PRESS> 0.00000 -1500.08317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2276.00000 -3767.66389 2040.04050 -5807.70439 298.99376 AVER PROP> 21.34992 -3747.92279 2099.27216 19.74110 2048.82633 AVER INTERN> 669.60160 948.27846 0.00000 370.26211 306.21364 AVER EXTERN> -1852.24101 -3713.81143 0.00000 -2536.00775 0.00000 AVER PRESS> 0.00000 -1365.88422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2276.00000 1.20383 26.20753 26.91312 3.84104 FLUC PROP> 0.23612 0.42192 25.58373 1.25280 857.50134 FLUC INTERN> 19.31273 21.95048 0.00000 16.52592 12.19533 FLUC EXTERN> 22.46112 22.48549 0.00000 14.02947 0.00000 FLUC PRESS> 0.00000 571.66756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.76205353E-04 -6.76205353E-04 E AT STEP 0 : -3747.5844 -3747.5844 CORR. COEFFICIENT : -0.46266089 -0.46266089 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1138000 2276.00000 -3768.61061 2096.41303 -5865.02364 307.25587 DYNA PROP> 21.18154 -3752.95295 2154.57199 15.65766 2250.12476 DYNA INTERN> 666.75889 887.36225 0.00000 351.96923 306.27964 DYNA EXTERN> -1800.79842 -3712.82869 0.00000 -2563.76652 0.00000 DYNA PRESS> 0.00000 -1500.08317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138000 UPDECI: Nonbond update at step 1138020 UPDECI: Nonbond update at step 1138040 UPDECI: Nonbond update at step 1138060 UPDECI: Nonbond update at step 1138080 DYNA> 1138100 2276.20000 -3769.19523 2075.11907 -5844.31430 304.13497 DYNA PROP> 21.17316 -3749.27021 2133.46742 19.92502 2512.66794 DYNA INTERN> 655.40654 976.45626 0.00000 365.19125 294.17844 DYNA EXTERN> -1844.52272 -3722.81306 0.00000 -2568.21101 0.00000 DYNA PRESS> 0.00000 -1675.11196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138100 UPDECI: Nonbond update at step 1138120 UPDECI: Nonbond update at step 1138140 UPDECI: Nonbond update at step 1138160 UPDECI: Nonbond update at step 1138180 DYNA> 1138200 2276.40000 -3768.35189 2015.66169 -5784.01358 295.42074 DYNA PROP> 21.25830 -3750.01723 2074.86523 18.33467 2684.74733 DYNA INTERN> 680.61647 955.13792 0.00000 353.35714 319.18592 DYNA EXTERN> -1803.92578 -3717.67474 0.00000 -2570.71052 0.00000 DYNA PRESS> 0.00000 -1789.83155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1138200 2276.40000 -3768.35189 2015.66169 -5784.01358 295.42074 DYNA PROP> 21.25830 -3755.12855 2074.86523 13.22334 2684.74733 DYNA INTERN> 680.61647 955.13792 0.00000 353.35714 319.18592 DYNA EXTERN> -1803.92578 -3717.67474 0.00000 -2570.71052 0.00000 DYNA PRESS> 0.00000 -1789.83155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138200 UPDECI: Nonbond update at step 1138220 UPDECI: Nonbond update at step 1138240 UPDECI: Nonbond update at step 1138260 UPDECI: Nonbond update at step 1138280 DYNA> 1138300 2276.60000 -3767.96951 2036.06349 -5804.03300 298.41088 DYNA PROP> 21.29028 -3749.56705 2094.91945 18.40245 1432.84872 DYNA INTERN> 677.45058 970.54269 0.00000 329.15966 280.60399 DYNA EXTERN> -1794.68251 -3707.82676 0.00000 -2559.28065 0.00000 DYNA PRESS> 0.00000 -955.23248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138300 UPDECI: Nonbond update at step 1138320 UPDECI: Nonbond update at step 1138340 UPDECI: Nonbond update at step 1138360 UPDECI: Nonbond update at step 1138380 DYNA> 1138400 2276.80000 -3767.91268 2017.52173 -5785.43442 295.69335 DYNA PROP> 21.44591 -3749.81819 2077.42455 18.09449 2182.06611 DYNA INTERN> 675.27544 944.31695 0.00000 351.20036 326.11769 DYNA EXTERN> -1812.25147 -3707.64648 0.00000 -2562.44691 0.00000 DYNA PRESS> 0.00000 -1454.71074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1138400 2276.80000 -3767.91268 2017.52173 -5785.43442 295.69335 DYNA PROP> 21.44591 -3738.95830 2077.42455 28.95438 2182.06611 DYNA INTERN> 675.27544 944.31695 0.00000 351.20036 326.11769 DYNA EXTERN> -1812.25147 -3707.64648 0.00000 -2562.44691 0.00000 DYNA PRESS> 0.00000 -1454.71074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138400 UPDECI: Nonbond update at step 1138420 UPDECI: Nonbond update at step 1138440 UPDECI: Nonbond update at step 1138460 UPDECI: Nonbond update at step 1138480 DYNA> 1138500 2277.00000 -3770.11902 2012.28033 -5782.39935 294.92516 DYNA PROP> 21.07320 -3749.54163 2069.76175 20.57738 2303.34782 DYNA INTERN> 646.02586 999.93868 0.00000 377.68741 325.74972 DYNA EXTERN> -1858.71674 -3710.77592 0.00000 -2562.30837 0.00000 DYNA PRESS> 0.00000 -1535.56522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138500 UPDECI: Nonbond update at step 1138520 UPDECI: Nonbond update at step 1138540 UPDECI: Nonbond update at step 1138560 UPDECI: Nonbond update at step 1138580 DYNA> 1138600 2277.20000 -3767.71337 2009.15420 -5776.86758 294.46698 DYNA PROP> 21.33462 -3749.16579 2067.95721 18.54758 2329.36491 DYNA INTERN> 677.82846 971.26812 0.00000 364.88123 324.05246 DYNA EXTERN> -1866.72439 -3679.39205 0.00000 -2568.78141 0.00000 DYNA PRESS> 0.00000 -1552.90994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1138600 2277.20000 -3767.71337 2009.15420 -5776.86758 294.46698 DYNA PROP> 21.33462 -3745.12799 2067.95721 22.58538 2329.36491 DYNA INTERN> 677.82846 971.26812 0.00000 364.88123 324.05246 DYNA EXTERN> -1866.72439 -3679.39205 0.00000 -2568.78141 0.00000 DYNA PRESS> 0.00000 -1552.90994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138600 UPDECI: Nonbond update at step 1138620 UPDECI: Nonbond update at step 1138640 UPDECI: Nonbond update at step 1138660 UPDECI: Nonbond update at step 1138680 DYNA> 1138700 2277.40000 -3767.30960 2009.88795 -5777.19755 294.57452 DYNA PROP> 21.09189 -3748.58405 2067.73347 18.72556 807.17504 DYNA INTERN> 648.63743 965.87882 0.00000 374.36634 313.63695 DYNA EXTERN> -1821.28497 -3703.51327 0.00000 -2554.91884 0.00000 DYNA PRESS> 0.00000 -538.11669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138700 UPDECI: Nonbond update at step 1138720 UPDECI: Nonbond update at step 1138740 UPDECI: Nonbond update at step 1138760 UPDECI: Nonbond update at step 1138780 DYNA> 1138800 2277.60000 -3769.01278 2037.54094 -5806.55372 298.62742 DYNA PROP> 21.12381 -3748.07985 2094.13263 20.93293 1623.21317 DYNA INTERN> 664.38350 933.79107 0.00000 345.14385 315.86616 DYNA EXTERN> -1795.11556 -3715.23446 0.00000 -2555.38828 0.00000 DYNA PRESS> 0.00000 -1082.14211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1138800 2277.60000 -3769.01278 2037.54094 -5806.55372 298.62742 DYNA PROP> 21.12381 -3748.93522 2094.13263 20.07757 1623.21317 DYNA INTERN> 664.38350 933.79107 0.00000 345.14385 315.86616 DYNA EXTERN> -1795.11556 -3715.23446 0.00000 -2555.38828 0.00000 DYNA PRESS> 0.00000 -1082.14211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138800 UPDECI: Nonbond update at step 1138820 UPDECI: Nonbond update at step 1138840 UPDECI: Nonbond update at step 1138860 UPDECI: Nonbond update at step 1138880 DYNA> 1138900 2277.80000 -3767.39685 2045.27296 -5812.66982 299.76064 DYNA PROP> 21.48738 -3749.13419 2103.87765 18.26266 3373.77676 DYNA INTERN> 703.20119 962.05266 0.00000 361.54254 296.18219 DYNA EXTERN> -1853.47811 -3712.97043 0.00000 -2569.19986 0.00000 DYNA PRESS> 0.00000 -2249.18450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1138900 UPDECI: Nonbond update at step 1138920 UPDECI: Nonbond update at step 1138940 UPDECI: Nonbond update at step 1138960 UPDECI: Nonbond update at step 1138980 DYNA> 1139000 2278.00000 -3769.26378 2044.45035 -5813.71412 299.64008 DYNA PROP> 21.27666 -3749.20377 2102.01531 20.06000 1229.54524 DYNA INTERN> 671.22323 937.33067 0.00000 366.54911 300.52997 DYNA EXTERN> -1828.52308 -3687.08211 0.00000 -2573.74192 0.00000 DYNA PRESS> 0.00000 -819.69683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2278.00000 -3768.56224 2038.24612 -5806.80836 298.73077 AVER PROP> 21.19009 -3749.20397 2096.31828 19.35826 2073.53405 AVER INTERN> 665.31659 947.82710 0.00000 364.57428 305.98612 AVER EXTERN> -1823.34296 -3702.89059 0.00000 -2564.27890 0.00000 AVER PRESS> 0.00000 -1382.35603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2278.00000 1.18548 22.69410 23.33571 3.32611 FLUC PROP> 0.22098 0.49178 22.04659 1.15328 677.58001 FLUC INTERN> 17.37175 19.58365 0.00000 13.63083 12.98332 FLUC EXTERN> 19.35430 15.03304 0.00000 5.14313 0.00000 FLUC PRESS> 0.00000 451.72001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.80650044E-04 7.80650044E-04 E AT STEP 0 : -3749.5947 -3749.5947 CORR. COEFFICIENT : 0.45824024 0.45824024 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1139000 2278.00000 -3769.26378 2044.45035 -5813.71412 299.64008 DYNA PROP> 21.27666 -3752.41801 2102.01531 16.84577 1229.54524 DYNA INTERN> 671.22323 937.33067 0.00000 366.54911 300.52997 DYNA EXTERN> -1828.52308 -3687.08211 0.00000 -2573.74192 0.00000 DYNA PRESS> 0.00000 -819.69683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139000 UPDECI: Nonbond update at step 1139020 UPDECI: Nonbond update at step 1139040 UPDECI: Nonbond update at step 1139060 UPDECI: Nonbond update at step 1139080 DYNA> 1139100 2278.20000 -3771.55470 2035.62798 -5807.18268 298.34705 DYNA PROP> 20.56900 -3749.10364 2090.80645 22.45106 2696.74335 DYNA INTERN> 647.32904 959.84446 0.00000 367.64089 291.31505 DYNA EXTERN> -1811.39798 -3680.39574 0.00000 -2581.51841 0.00000 DYNA PRESS> 0.00000 -1797.82890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139100 UPDECI: Nonbond update at step 1139120 UPDECI: Nonbond update at step 1139140 UPDECI: Nonbond update at step 1139160 UPDECI: Nonbond update at step 1139180 DYNA> 1139200 2278.40000 -3766.88910 2022.29029 -5789.17939 296.39224 DYNA PROP> 21.33946 -3748.92652 2081.44630 17.96258 2080.64232 DYNA INTERN> 690.13692 911.46405 0.00000 361.23753 297.81419 DYNA EXTERN> -1809.46289 -3674.15721 0.00000 -2566.21197 0.00000 DYNA PRESS> 0.00000 -1387.09488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1139200 2278.40000 -3766.88910 2022.29029 -5789.17939 296.39224 DYNA PROP> 21.33946 -3746.12597 2081.44630 20.76313 2080.64232 DYNA INTERN> 690.13692 911.46405 0.00000 361.23753 297.81419 DYNA EXTERN> -1809.46289 -3674.15721 0.00000 -2566.21197 0.00000 DYNA PRESS> 0.00000 -1387.09488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139200 UPDECI: Nonbond update at step 1139220 UPDECI: Nonbond update at step 1139240 UPDECI: Nonbond update at step 1139260 UPDECI: Nonbond update at step 1139280 DYNA> 1139300 2278.60000 -3768.08182 2040.46892 -5808.55074 299.05655 DYNA PROP> 21.02455 -3748.45618 2097.95959 19.62565 1523.14676 DYNA INTERN> 659.74988 961.92941 0.00000 361.60882 302.62538 DYNA EXTERN> -1813.31448 -3722.24957 0.00000 -2558.90019 0.00000 DYNA PRESS> 0.00000 -1015.43117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139300 UPDECI: Nonbond update at step 1139320 UPDECI: Nonbond update at step 1139340 UPDECI: Nonbond update at step 1139360 UPDECI: Nonbond update at step 1139380 DYNA> 1139400 2278.80000 -3769.12777 2091.62021 -5860.74798 306.55342 DYNA PROP> 20.82716 -3747.78716 2147.87417 21.34061 2719.60486 DYNA INTERN> 637.46762 911.72913 0.00000 381.75197 298.43918 DYNA EXTERN> -1798.21509 -3737.27318 0.00000 -2554.64761 0.00000 DYNA PRESS> 0.00000 -1813.06991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1139400 2278.80000 -3769.12777 2091.62021 -5860.74798 306.55342 DYNA PROP> 20.82716 -3748.63330 2147.87417 20.49447 2719.60486 DYNA INTERN> 637.46762 911.72913 0.00000 381.75197 298.43918 DYNA EXTERN> -1798.21509 -3737.27318 0.00000 -2554.64761 0.00000 DYNA PRESS> 0.00000 -1813.06991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139400 UPDECI: Nonbond update at step 1139420 UPDECI: Nonbond update at step 1139440 UPDECI: Nonbond update at step 1139460 UPDECI: Nonbond update at step 1139480 DYNA> 1139500 2279.00000 -3768.39519 2047.61752 -5816.01271 300.10427 DYNA PROP> 20.95036 -3748.04628 2104.37250 20.34892 2321.15699 DYNA INTERN> 664.51984 934.68803 0.00000 359.86732 311.44384 DYNA EXTERN> -1818.88310 -3712.16216 0.00000 -2555.48649 0.00000 DYNA PRESS> 0.00000 -1547.43799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139500 UPDECI: Nonbond update at step 1139520 UPDECI: Nonbond update at step 1139540 UPDECI: Nonbond update at step 1139560 UPDECI: Nonbond update at step 1139580 DYNA> 1139600 2279.20000 -3766.62892 2052.96302 -5819.59194 300.88772 DYNA PROP> 21.10216 -3747.16408 2110.85799 19.46485 1264.32847 DYNA INTERN> 660.37456 972.16587 0.00000 349.47645 305.33060 DYNA EXTERN> -1864.44143 -3692.53433 0.00000 -2549.96368 0.00000 DYNA PRESS> 0.00000 -842.88565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1139600 2279.20000 -3766.62892 2052.96302 -5819.59194 300.88772 DYNA PROP> 21.10216 -3746.04714 2110.85799 20.58178 1264.32847 DYNA INTERN> 660.37456 972.16587 0.00000 349.47645 305.33060 DYNA EXTERN> -1864.44143 -3692.53433 0.00000 -2549.96368 0.00000 DYNA PRESS> 0.00000 -842.88565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139600 UPDECI: Nonbond update at step 1139620 UPDECI: Nonbond update at step 1139640 UPDECI: Nonbond update at step 1139660 UPDECI: Nonbond update at step 1139680 DYNA> 1139700 2279.40000 -3766.96901 2052.49945 -5819.46847 300.81978 DYNA PROP> 21.42202 -3748.05178 2111.45334 18.91723 2252.99180 DYNA INTERN> 673.50137 943.85752 0.00000 359.90842 289.00891 DYNA EXTERN> -1844.79925 -3680.45771 0.00000 -2560.48772 0.00000 DYNA PRESS> 0.00000 -1501.99453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139700 UPDECI: Nonbond update at step 1139720 UPDECI: Nonbond update at step 1139740 UPDECI: Nonbond update at step 1139760 UPDECI: Nonbond update at step 1139780 DYNA> 1139800 2279.60000 -3768.70137 2070.91542 -5839.61679 303.51887 DYNA PROP> 21.14656 -3747.87655 2128.06626 20.82482 1954.83348 DYNA INTERN> 665.80574 950.07332 0.00000 353.37517 316.59152 DYNA EXTERN> -1854.32634 -3704.79172 0.00000 -2566.34449 0.00000 DYNA PRESS> 0.00000 -1303.22232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1139800 2279.60000 -3768.70137 2070.91542 -5839.61679 303.51887 DYNA PROP> 21.14656 -3747.49173 2128.06626 21.20964 1954.83348 DYNA INTERN> 665.80574 950.07332 0.00000 353.37517 316.59152 DYNA EXTERN> -1854.32634 -3704.79172 0.00000 -2566.34449 0.00000 DYNA PRESS> 0.00000 -1303.22232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139800 UPDECI: Nonbond update at step 1139820 UPDECI: Nonbond update at step 1139840 UPDECI: Nonbond update at step 1139860 UPDECI: Nonbond update at step 1139880 DYNA> 1139900 2279.80000 -3767.04775 2061.27440 -5828.32216 302.10586 DYNA PROP> 20.98352 -3746.97256 2118.46976 20.07519 2625.25073 DYNA INTERN> 654.54057 918.58299 0.00000 373.91201 320.74055 DYNA EXTERN> -1842.82337 -3690.16425 0.00000 -2563.11066 0.00000 DYNA PRESS> 0.00000 -1750.16716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1139900 UPDECI: Nonbond update at step 1139920 UPDECI: Nonbond update at step 1139940 UPDECI: Nonbond update at step 1139960 UPDECI: Nonbond update at step 1139980 DYNA> 1140000 2280.00000 -3765.06690 2051.75249 -5816.81939 300.71030 DYNA PROP> 21.25863 -3746.88721 2110.42263 18.17969 2755.99048 DYNA INTERN> 693.96185 930.29294 0.00000 391.78412 295.56368 DYNA EXTERN> -1838.99893 -3741.16897 0.00000 -2548.25407 0.00000 DYNA PRESS> 0.00000 -1837.32699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2280.00000 -3767.40150 2038.84717 -5806.24867 298.81886 AVER PROP> 21.19520 -3748.08183 2096.80021 19.31967 2141.72445 AVER INTERN> 671.54180 946.94314 0.00000 365.07318 301.95227 AVER EXTERN> -1828.72943 -3700.90536 0.00000 -2562.12428 0.00000 AVER PRESS> 0.00000 -1427.81630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2280.00000 1.40723 25.35940 25.98923 3.71674 FLUC PROP> 0.24207 0.74863 24.63434 1.29354 886.98370 FLUC INTERN> 18.97698 21.91573 0.00000 11.88869 12.45579 FLUC EXTERN> 21.38329 20.52198 0.00000 9.41386 0.00000 FLUC PRESS> 0.00000 591.32247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21591275E-03 2.21591275E-03 E AT STEP 0 : -3749.1909 -3749.1909 CORR. COEFFICIENT : 0.85446991 0.85446991 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1140000 2280.00000 -3765.06690 2051.75249 -5816.81939 300.71030 DYNA PROP> 21.25863 -3736.57774 2110.42263 28.48916 2755.99048 DYNA INTERN> 693.96185 930.29294 0.00000 391.78412 295.56368 DYNA EXTERN> -1838.99893 -3741.16897 0.00000 -2548.25407 0.00000 DYNA PRESS> 0.00000 -1837.32699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140000 UPDECI: Nonbond update at step 1140020 UPDECI: Nonbond update at step 1140040 UPDECI: Nonbond update at step 1140060 UPDECI: Nonbond update at step 1140080 DYNA> 1140100 2280.20000 -3766.41071 2042.55362 -5808.96433 299.36209 DYNA PROP> 21.17729 -3746.70387 2100.31286 19.70684 2935.22656 DYNA INTERN> 694.27883 935.14333 0.00000 354.61404 302.77642 DYNA EXTERN> -1839.72826 -3709.90112 0.00000 -2546.14758 0.00000 DYNA PRESS> 0.00000 -1956.81771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140100 UPDECI: Nonbond update at step 1140120 UPDECI: Nonbond update at step 1140140 UPDECI: Nonbond update at step 1140160 UPDECI: Nonbond update at step 1140180 DYNA> 1140200 2280.40000 -3766.83972 2062.95551 -5829.79524 302.35225 DYNA PROP> 21.10842 -3746.98501 2119.81205 19.85471 1928.38356 DYNA INTERN> 665.18400 942.64894 0.00000 387.06899 286.81442 DYNA EXTERN> -1821.57016 -3759.48129 0.00000 -2530.46014 0.00000 DYNA PRESS> 0.00000 -1285.58904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1140200 2280.40000 -3766.83972 2062.95551 -5829.79524 302.35225 DYNA PROP> 21.10842 -3752.34462 2119.81205 14.49510 1928.38356 DYNA INTERN> 665.18400 942.64894 0.00000 387.06899 286.81442 DYNA EXTERN> -1821.57016 -3759.48129 0.00000 -2530.46014 0.00000 DYNA PRESS> 0.00000 -1285.58904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140200 UPDECI: Nonbond update at step 1140220 UPDECI: Nonbond update at step 1140240 UPDECI: Nonbond update at step 1140260 UPDECI: Nonbond update at step 1140280 DYNA> 1140300 2280.60000 -3766.25489 2069.91845 -5836.17334 303.37275 DYNA PROP> 21.15101 -3747.00625 2127.62287 19.24864 1711.21026 DYNA INTERN> 661.86445 927.84945 0.00000 373.45522 295.08708 DYNA EXTERN> -1826.94743 -3723.61038 0.00000 -2543.87172 0.00000 DYNA PRESS> 0.00000 -1140.80684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140300 UPDECI: Nonbond update at step 1140320 UPDECI: Nonbond update at step 1140340 UPDECI: Nonbond update at step 1140360 UPDECI: Nonbond update at step 1140380 DYNA> 1140400 2280.80000 -3767.20916 2074.68016 -5841.88932 304.07064 DYNA PROP> 21.14428 -3747.33203 2131.45634 19.87713 3024.24124 DYNA INTERN> 673.25814 929.80525 0.00000 364.93839 293.20751 DYNA EXTERN> -1841.90527 -3692.55669 0.00000 -2568.63664 0.00000 DYNA PRESS> 0.00000 -2016.16083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1140400 2280.80000 -3767.20916 2074.68016 -5841.88932 304.07064 DYNA PROP> 21.14428 -3750.13032 2131.45634 17.07884 3024.24124 DYNA INTERN> 673.25814 929.80525 0.00000 364.93839 293.20751 DYNA EXTERN> -1841.90527 -3692.55669 0.00000 -2568.63664 0.00000 DYNA PRESS> 0.00000 -2016.16083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140400 UPDECI: Nonbond update at step 1140420 UPDECI: Nonbond update at step 1140440 UPDECI: Nonbond update at step 1140460 UPDECI: Nonbond update at step 1140480 DYNA> 1140500 2281.00000 -3766.34261 2008.04863 -5774.39124 294.30495 DYNA PROP> 21.24874 -3747.52937 2066.28806 18.81324 2144.44606 DYNA INTERN> 653.79083 972.31408 0.00000 380.52022 312.55936 DYNA EXTERN> -1788.33839 -3726.48871 0.00000 -2578.74863 0.00000 DYNA PRESS> 0.00000 -1429.63071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140500 UPDECI: Nonbond update at step 1140520 UPDECI: Nonbond update at step 1140540 UPDECI: Nonbond update at step 1140560 UPDECI: Nonbond update at step 1140580 DYNA> 1140600 2281.20000 -3767.25871 2030.90345 -5798.16216 297.65461 DYNA PROP> 21.41181 -3748.14248 2088.83610 19.11623 3201.84974 DYNA INTERN> 701.06045 906.53987 0.00000 394.74477 316.10088 DYNA EXTERN> -1843.17702 -3679.47552 0.00000 -2593.95559 0.00000 DYNA PRESS> 0.00000 -2134.56649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1140600 2281.20000 -3767.25871 2030.90345 -5798.16216 297.65461 DYNA PROP> 21.41181 -3741.83787 2088.83610 25.42084 3201.84974 DYNA INTERN> 701.06045 906.53987 0.00000 394.74477 316.10088 DYNA EXTERN> -1843.17702 -3679.47552 0.00000 -2593.95559 0.00000 DYNA PRESS> 0.00000 -2134.56649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140600 UPDECI: Nonbond update at step 1140620 UPDECI: Nonbond update at step 1140640 UPDECI: Nonbond update at step 1140660 UPDECI: Nonbond update at step 1140680 DYNA> 1140700 2281.40000 -3766.74425 2016.08195 -5782.82620 295.48233 DYNA PROP> 20.95340 -3747.00790 2073.63793 19.73635 2166.64253 DYNA INTERN> 663.11069 970.08669 0.00000 354.99464 304.66852 DYNA EXTERN> -1784.22581 -3723.25317 0.00000 -2568.20777 0.00000 DYNA PRESS> 0.00000 -1444.42835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140700 UPDECI: Nonbond update at step 1140720 UPDECI: Nonbond update at step 1140740 UPDECI: Nonbond update at step 1140760 UPDECI: Nonbond update at step 1140780 DYNA> 1140800 2281.60000 -3766.47224 2038.44543 -5804.91767 298.75998 DYNA PROP> 20.91786 -3746.42986 2095.11161 20.04238 1821.55885 DYNA INTERN> 664.97930 926.56925 0.00000 369.00837 307.88401 DYNA EXTERN> -1822.18087 -3687.44945 0.00000 -2563.72828 0.00000 DYNA PRESS> 0.00000 -1214.37257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1140800 2281.60000 -3766.47224 2038.44543 -5804.91767 298.75998 DYNA PROP> 20.91786 -3744.29435 2095.11161 22.17789 1821.55885 DYNA INTERN> 664.97930 926.56925 0.00000 369.00837 307.88401 DYNA EXTERN> -1822.18087 -3687.44945 0.00000 -2563.72828 0.00000 DYNA PRESS> 0.00000 -1214.37257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140800 UPDECI: Nonbond update at step 1140820 UPDECI: Nonbond update at step 1140840 UPDECI: Nonbond update at step 1140860 UPDECI: Nonbond update at step 1140880 DYNA> 1140900 2281.80000 -3766.66961 2094.21412 -5860.88373 306.93359 DYNA PROP> 21.08478 -3745.66482 2150.42657 21.00479 2750.33415 DYNA INTERN> 667.62047 887.27365 0.00000 381.88645 291.99308 DYNA EXTERN> -1854.94250 -3679.12773 0.00000 -2555.58714 0.00000 DYNA PRESS> 0.00000 -1833.55610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1140900 UPDECI: Nonbond update at step 1140920 UPDECI: Nonbond update at step 1140940 UPDECI: Nonbond update at step 1140960 UPDECI: Nonbond update at step 1140980 DYNA> 1141000 2282.00000 -3766.12817 2026.71403 -5792.84220 297.04060 DYNA PROP> 20.98267 -3745.07408 2083.61189 21.05409 874.53962 DYNA INTERN> 666.49635 930.88759 0.00000 360.54995 301.85337 DYNA EXTERN> -1825.16020 -3681.46881 0.00000 -2546.00045 0.00000 DYNA PRESS> 0.00000 -583.02642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2282.00000 -3766.09355 2037.73388 -5803.82743 298.65570 AVER PROP> 21.17266 -3746.85200 2095.45558 19.24155 2098.09932 AVER INTERN> 669.74967 937.57218 0.00000 376.89681 304.36379 AVER EXTERN> -1825.80732 -3707.45802 0.00000 -2559.14454 0.00000 AVER PRESS> 0.00000 -1398.73288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2282.00000 1.27544 25.20230 25.86258 3.69372 FLUC PROP> 0.22478 0.70733 24.55537 1.18593 719.41704 FLUC INTERN> 17.81914 20.21048 0.00000 10.87582 12.43645 FLUC EXTERN> 22.87395 25.33426 0.00000 16.96193 0.00000 FLUC PRESS> 0.00000 479.61136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.00561396E-04 9.00561396E-04 E AT STEP 0 : -3747.3027 -3747.3027 CORR. COEFFICIENT : 0.36753753 0.36753753 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1141000 2282.00000 -3766.12817 2026.71403 -5792.84220 297.04060 DYNA PROP> 20.98267 -3738.12508 2083.61189 28.00308 874.53962 DYNA INTERN> 666.49635 930.88759 0.00000 360.54995 301.85337 DYNA EXTERN> -1825.16020 -3681.46881 0.00000 -2546.00045 0.00000 DYNA PRESS> 0.00000 -583.02642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141000 UPDECI: Nonbond update at step 1141020 UPDECI: Nonbond update at step 1141040 UPDECI: Nonbond update at step 1141060 UPDECI: Nonbond update at step 1141080 DYNA> 1141100 2282.20000 -3764.37452 2026.08299 -5790.45750 296.94811 DYNA PROP> 21.38941 -3745.72915 2084.31696 18.64536 1530.91012 DYNA INTERN> 668.48930 908.61678 0.00000 368.34452 322.82805 DYNA EXTERN> -1828.22432 -3677.66189 0.00000 -2552.84995 0.00000 DYNA PRESS> 0.00000 -1020.60675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141100 UPDECI: Nonbond update at step 1141120 UPDECI: Nonbond update at step 1141140 UPDECI: Nonbond update at step 1141160 UPDECI: Nonbond update at step 1141180 DYNA> 1141200 2282.40000 -3766.07304 2054.62468 -5820.69773 301.13126 DYNA PROP> 21.03955 -3745.83905 2111.47072 20.23400 2063.98296 DYNA INTERN> 655.99333 964.41570 0.00000 371.47425 308.24932 DYNA EXTERN> -1841.86661 -3723.12409 0.00000 -2555.83961 0.00000 DYNA PRESS> 0.00000 -1375.98864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1141200 2282.40000 -3766.07304 2054.62468 -5820.69773 301.13126 DYNA PROP> 21.03955 -3743.59799 2111.47072 22.47505 2063.98296 DYNA INTERN> 655.99333 964.41570 0.00000 371.47425 308.24932 DYNA EXTERN> -1841.86661 -3723.12409 0.00000 -2555.83961 0.00000 DYNA PRESS> 0.00000 -1375.98864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141200 UPDECI: Nonbond update at step 1141220 UPDECI: Nonbond update at step 1141240 UPDECI: Nonbond update at step 1141260 UPDECI: Nonbond update at step 1141280 DYNA> 1141300 2282.60000 -3764.57473 2053.28801 -5817.86274 300.93535 DYNA PROP> 21.15146 -3745.44322 2111.27445 19.13151 2786.73959 DYNA INTERN> 663.51437 944.31669 0.00000 372.02942 307.70747 DYNA EXTERN> -1844.45502 -3716.07033 0.00000 -2544.90535 0.00000 DYNA PRESS> 0.00000 -1857.82639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141300 UPDECI: Nonbond update at step 1141320 UPDECI: Nonbond update at step 1141340 UPDECI: Nonbond update at step 1141360 UPDECI: Nonbond update at step 1141380 DYNA> 1141400 2282.80000 -3763.94482 2032.91155 -5796.85637 297.94892 DYNA PROP> 21.13067 -3745.88351 2091.33769 18.06131 1987.72199 DYNA INTERN> 656.72913 967.85448 0.00000 392.47796 327.59166 DYNA EXTERN> -1856.01552 -3729.97885 0.00000 -2555.51523 0.00000 DYNA PRESS> 0.00000 -1325.14799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1141400 2282.80000 -3763.94482 2032.91155 -5796.85637 297.94892 DYNA PROP> 21.13067 -3746.92233 2091.33769 17.02249 1987.72199 DYNA INTERN> 656.72913 967.85448 0.00000 392.47796 327.59166 DYNA EXTERN> -1856.01552 -3729.97885 0.00000 -2555.51523 0.00000 DYNA PRESS> 0.00000 -1325.14799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141400 UPDECI: Nonbond update at step 1141420 UPDECI: Nonbond update at step 1141440 UPDECI: Nonbond update at step 1141460 UPDECI: Nonbond update at step 1141480 DYNA> 1141500 2283.00000 -3764.39558 2056.05182 -5820.44740 301.34042 DYNA PROP> 21.28802 -3745.54643 2113.85221 18.84915 1201.27710 DYNA INTERN> 668.18640 921.39546 0.00000 393.95335 301.69356 DYNA EXTERN> -1826.94207 -3731.64026 0.00000 -2547.09383 0.00000 DYNA PRESS> 0.00000 -800.85140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141500 UPDECI: Nonbond update at step 1141520 UPDECI: Nonbond update at step 1141540 UPDECI: Nonbond update at step 1141560 UPDECI: Nonbond update at step 1141580 DYNA> 1141600 2283.20000 -3765.23342 2026.14537 -5791.37879 296.95725 DYNA PROP> 21.32302 -3745.96683 2084.24541 19.26659 2769.06133 DYNA INTERN> 681.74855 949.72286 0.00000 386.32111 299.83744 DYNA EXTERN> -1821.74191 -3726.63818 0.00000 -2560.62866 0.00000 DYNA PRESS> 0.00000 -1846.04089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1141600 2283.20000 -3765.23342 2026.14537 -5791.37879 296.95725 DYNA PROP> 21.32302 -3756.93570 2084.24541 8.29773 2769.06133 DYNA INTERN> 681.74855 949.72286 0.00000 386.32111 299.83744 DYNA EXTERN> -1821.74191 -3726.63818 0.00000 -2560.62866 0.00000 DYNA PRESS> 0.00000 -1846.04089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141600 UPDECI: Nonbond update at step 1141620 UPDECI: Nonbond update at step 1141640 UPDECI: Nonbond update at step 1141660 UPDECI: Nonbond update at step 1141680 DYNA> 1141700 2283.40000 -3765.52130 2044.23830 -5809.75960 299.60900 DYNA PROP> 21.29793 -3746.12229 2102.42995 19.39901 4172.06084 DYNA INTERN> 684.81089 954.20963 0.00000 361.56612 276.74922 DYNA EXTERN> -1832.36733 -3685.77976 0.00000 -2568.94835 0.00000 DYNA PRESS> 0.00000 -2781.37389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141700 UPDECI: Nonbond update at step 1141720 UPDECI: Nonbond update at step 1141740 UPDECI: Nonbond update at step 1141760 UPDECI: Nonbond update at step 1141780 DYNA> 1141800 2283.60000 -3764.13406 2011.42607 -5775.56013 294.79995 DYNA PROP> 21.38421 -3745.82997 2070.29126 18.30409 1110.11832 DYNA INTERN> 660.62965 971.68672 0.00000 373.72509 305.03610 DYNA EXTERN> -1803.03626 -3716.20253 0.00000 -2567.39890 0.00000 DYNA PRESS> 0.00000 -740.07888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1141800 2283.60000 -3764.13406 2011.42607 -5775.56013 294.79995 DYNA PROP> 21.38421 -3743.84325 2070.29126 20.29081 1110.11832 DYNA INTERN> 660.62965 971.68672 0.00000 373.72509 305.03610 DYNA EXTERN> -1803.03626 -3716.20253 0.00000 -2567.39890 0.00000 DYNA PRESS> 0.00000 -740.07888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141800 UPDECI: Nonbond update at step 1141820 UPDECI: Nonbond update at step 1141840 UPDECI: Nonbond update at step 1141860 UPDECI: Nonbond update at step 1141880 DYNA> 1141900 2283.80000 -3763.84016 2023.19384 -5787.03399 296.52467 DYNA PROP> 21.44587 -3745.32514 2082.06854 18.51501 1986.67069 DYNA INTERN> 670.47410 958.37457 0.00000 344.84774 309.94646 DYNA EXTERN> -1818.19328 -3681.55300 0.00000 -2570.93057 0.00000 DYNA PRESS> 0.00000 -1324.44713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1141900 UPDECI: Nonbond update at step 1141920 UPDECI: Nonbond update at step 1141940 UPDECI: Nonbond update at step 1141960 UPDECI: Nonbond update at step 1141980 DYNA> 1142000 2284.00000 -3767.99600 2062.39857 -5830.39457 302.27062 DYNA PROP> 20.81359 -3745.22319 2118.08552 22.77281 1938.37538 DYNA INTERN> 629.66034 932.40893 0.00000 368.24192 314.13863 DYNA EXTERN> -1813.33907 -3685.10568 0.00000 -2576.39964 0.00000 DYNA PRESS> 0.00000 -1292.25025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2284.00000 -3764.87196 2040.60833 -5805.48029 299.07698 AVER PROP> 21.19755 -3745.56269 2098.53526 19.30928 2120.18146 AVER INTERN> 666.90202 944.60286 0.00000 367.72718 307.50125 AVER EXTERN> -1823.68605 -3711.09198 0.00000 -2557.43557 0.00000 AVER PRESS> 0.00000 -1413.45431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2284.00000 1.18725 26.15188 26.87912 3.83289 FLUC PROP> 0.23261 0.35956 25.49818 1.25622 720.63228 FLUC INTERN> 19.18064 23.24708 0.00000 14.63328 12.32838 FLUC EXTERN> 17.89285 22.31798 0.00000 10.48655 0.00000 FLUC PRESS> 0.00000 480.42152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.27698007E-04 3.27698007E-04 E AT STEP 0 : -3745.7267 -3745.7267 CORR. COEFFICIENT : 0.26309075 0.26309075 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1142000 2284.00000 -3767.99600 2062.39857 -5830.39457 302.27062 DYNA PROP> 20.81359 -3742.56758 2118.08552 25.42841 1938.37538 DYNA INTERN> 629.66034 932.40893 0.00000 368.24192 314.13863 DYNA EXTERN> -1813.33907 -3685.10568 0.00000 -2576.39964 0.00000 DYNA PRESS> 0.00000 -1292.25025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142000 UPDECI: Nonbond update at step 1142020 UPDECI: Nonbond update at step 1142040 UPDECI: Nonbond update at step 1142060 UPDECI: Nonbond update at step 1142080 DYNA> 1142100 2284.20000 -3766.01469 2036.83644 -5802.85113 298.52417 DYNA PROP> 21.11971 -3746.22984 2094.97011 19.78485 2639.15424 DYNA INTERN> 680.27667 914.78293 0.00000 362.02729 324.53697 DYNA EXTERN> -1812.51678 -3689.06996 0.00000 -2582.88825 0.00000 DYNA PRESS> 0.00000 -1759.43616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142100 UPDECI: Nonbond update at step 1142120 UPDECI: Nonbond update at step 1142140 UPDECI: Nonbond update at step 1142160 UPDECI: Nonbond update at step 1142180 DYNA> 1142200 2284.40000 -3764.28123 1996.51069 -5760.79192 292.61392 DYNA PROP> 21.46482 -3745.83396 2055.77469 18.44727 3171.56312 DYNA INTERN> 694.71366 943.12139 0.00000 353.93950 310.83734 DYNA EXTERN> -1803.45581 -3691.73336 0.00000 -2568.21464 0.00000 DYNA PRESS> 0.00000 -2114.37542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1142200 2284.40000 -3764.28123 1996.51069 -5760.79192 292.61392 DYNA PROP> 21.46482 -3743.41234 2055.77469 20.86888 3171.56312 DYNA INTERN> 694.71366 943.12139 0.00000 353.93950 310.83734 DYNA EXTERN> -1803.45581 -3691.73336 0.00000 -2568.21464 0.00000 DYNA PRESS> 0.00000 -2114.37542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142200 UPDECI: Nonbond update at step 1142220 UPDECI: Nonbond update at step 1142240 UPDECI: Nonbond update at step 1142260 UPDECI: Nonbond update at step 1142280 DYNA> 1142300 2284.60000 -3762.72842 2012.10217 -5774.83059 294.89905 DYNA PROP> 21.57020 -3746.03307 2072.49982 16.69534 955.15052 DYNA INTERN> 654.56267 974.31288 0.00000 379.44249 306.41370 DYNA EXTERN> -1850.61534 -3673.63802 0.00000 -2565.30897 0.00000 DYNA PRESS> 0.00000 -636.76701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142300 UPDECI: Nonbond update at step 1142320 UPDECI: Nonbond update at step 1142340 UPDECI: Nonbond update at step 1142360 UPDECI: Nonbond update at step 1142380 DYNA> 1142400 2284.80000 -3763.92750 2013.50282 -5777.43032 295.10433 DYNA PROP> 21.36369 -3745.63640 2072.72000 18.29110 3123.30215 DYNA INTERN> 654.35101 934.24391 0.00000 398.95703 339.78134 DYNA EXTERN> -1840.37126 -3701.68287 0.00000 -2562.70949 0.00000 DYNA PRESS> 0.00000 -2082.20143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1142400 2284.80000 -3763.92750 2013.50282 -5777.43032 295.10433 DYNA PROP> 21.36369 -3757.86458 2072.72000 6.06292 3123.30215 DYNA INTERN> 654.35101 934.24391 0.00000 398.95703 339.78134 DYNA EXTERN> -1840.37126 -3701.68287 0.00000 -2562.70949 0.00000 DYNA PRESS> 0.00000 -2082.20143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142400 UPDECI: Nonbond update at step 1142420 UPDECI: Nonbond update at step 1142440 UPDECI: Nonbond update at step 1142460 UPDECI: Nonbond update at step 1142480 DYNA> 1142500 2285.00000 -3762.02361 2007.54752 -5769.57113 294.23150 DYNA PROP> 21.45773 -3744.67365 2067.62959 17.34996 1824.14720 DYNA INTERN> 671.15499 951.05043 0.00000 374.46820 307.22517 DYNA EXTERN> -1820.72168 -3696.43702 0.00000 -2556.31122 0.00000 DYNA PRESS> 0.00000 -1216.09813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142500 UPDECI: Nonbond update at step 1142520 UPDECI: Nonbond update at step 1142540 UPDECI: Nonbond update at step 1142560 UPDECI: Nonbond update at step 1142580 DYNA> 1142600 2285.20000 -3761.82626 2020.31894 -5782.14520 296.10332 DYNA PROP> 21.71353 -3744.54239 2080.61284 17.28387 614.49063 DYNA INTERN> 668.91625 924.19782 0.00000 375.69518 312.04610 DYNA EXTERN> -1832.24808 -3679.24783 0.00000 -2551.50464 0.00000 DYNA PRESS> 0.00000 -409.66042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1142600 2285.20000 -3761.82626 2020.31894 -5782.14520 296.10332 DYNA PROP> 21.71353 -3743.42720 2080.61284 18.39906 614.49063 DYNA INTERN> 668.91625 924.19782 0.00000 375.69518 312.04610 DYNA EXTERN> -1832.24808 -3679.24783 0.00000 -2551.50464 0.00000 DYNA PRESS> 0.00000 -409.66042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142600 UPDECI: Nonbond update at step 1142620 UPDECI: Nonbond update at step 1142640 UPDECI: Nonbond update at step 1142660 UPDECI: Nonbond update at step 1142680 DYNA> 1142700 2285.40000 -3761.44394 1996.70172 -5758.14566 292.64191 DYNA PROP> 21.44230 -3743.28453 2056.65320 18.15941 3079.86895 DYNA INTERN> 700.41214 922.34683 0.00000 390.27868 314.08135 DYNA EXTERN> -1855.21687 -3678.60129 0.00000 -2551.44650 0.00000 DYNA PRESS> 0.00000 -2053.24597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142700 UPDECI: Nonbond update at step 1142720 UPDECI: Nonbond update at step 1142740 UPDECI: Nonbond update at step 1142760 UPDECI: Nonbond update at step 1142780 DYNA> 1142800 2285.60000 -3761.85608 2018.95738 -5780.81346 295.90376 DYNA PROP> 21.64705 -3743.67965 2078.90593 18.17643 986.17739 DYNA INTERN> 685.58805 913.97667 0.00000 366.96952 306.63452 DYNA EXTERN> -1826.79886 -3667.92311 0.00000 -2559.26026 0.00000 DYNA PRESS> 0.00000 -657.45159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1142800 2285.60000 -3761.85608 2018.95738 -5780.81346 295.90376 DYNA PROP> 21.64705 -3738.95888 2078.90593 22.89720 986.17739 DYNA INTERN> 685.58805 913.97667 0.00000 366.96952 306.63452 DYNA EXTERN> -1826.79886 -3667.92311 0.00000 -2559.26026 0.00000 DYNA PRESS> 0.00000 -657.45159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142800 UPDECI: Nonbond update at step 1142820 UPDECI: Nonbond update at step 1142840 UPDECI: Nonbond update at step 1142860 UPDECI: Nonbond update at step 1142880 DYNA> 1142900 2285.80000 -3765.47664 2065.23785 -5830.71449 302.68675 DYNA PROP> 21.09084 -3744.28499 2122.53869 21.19165 2603.67401 DYNA INTERN> 665.27410 916.16666 0.00000 380.88234 294.34766 DYNA EXTERN> -1846.20326 -3694.86352 0.00000 -2546.31848 0.00000 DYNA PRESS> 0.00000 -1735.78267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1142900 UPDECI: Nonbond update at step 1142920 UPDECI: Nonbond update at step 1142940 UPDECI: Nonbond update at step 1142960 UPDECI: Nonbond update at step 1142980 DYNA> 1143000 2286.00000 -3762.27335 1994.27812 -5756.55147 292.28670 DYNA PROP> 21.64640 -3744.01630 2053.34353 18.25705 594.95109 DYNA INTERN> 671.86666 982.63514 0.00000 375.72435 308.65329 DYNA EXTERN> -1838.98479 -3711.23033 0.00000 -2545.21579 0.00000 DYNA PRESS> 0.00000 -396.63406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2286.00000 -3764.24001 2041.11671 -5805.35672 299.15149 AVER PROP> 21.28208 -3744.77232 2099.53435 19.46769 2097.77740 AVER INTERN> 666.70094 935.77065 0.00000 375.65693 309.27185 AVER EXTERN> -1835.44261 -3696.28085 0.00000 -2561.03363 0.00000 AVER PRESS> 0.00000 -1398.51827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2286.00000 1.47604 23.04727 23.83454 3.37787 FLUC PROP> 0.23453 0.99265 22.30181 1.25728 907.40014 FLUC INTERN> 19.16666 22.81019 0.00000 15.66498 12.26238 FLUC EXTERN> 20.41188 22.38028 0.00000 10.41519 0.00000 FLUC PRESS> 0.00000 604.93342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.89352660E-03 2.89352660E-03 E AT STEP 0 : -3746.2205 -3746.2205 CORR. COEFFICIENT : 0.84147415 0.84147415 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1143000 2286.00000 -3762.27335 1994.27812 -5756.55147 292.28670 DYNA PROP> 21.64640 -3741.18766 2053.34353 21.08569 594.95109 DYNA INTERN> 671.86666 982.63514 0.00000 375.72435 308.65329 DYNA EXTERN> -1838.98479 -3711.23033 0.00000 -2545.21579 0.00000 DYNA PRESS> 0.00000 -396.63406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143000 UPDECI: Nonbond update at step 1143020 UPDECI: Nonbond update at step 1143040 UPDECI: Nonbond update at step 1143060 UPDECI: Nonbond update at step 1143080 DYNA> 1143100 2286.20000 -3762.37229 2012.03616 -5774.40845 294.88937 DYNA PROP> 21.11770 -3742.88873 2069.44817 19.48356 2721.19860 DYNA INTERN> 668.94916 932.76753 0.00000 389.12633 314.97384 DYNA EXTERN> -1839.64242 -3694.98801 0.00000 -2545.59487 0.00000 DYNA PRESS> 0.00000 -1814.13240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143100 UPDECI: Nonbond update at step 1143120 UPDECI: Nonbond update at step 1143140 UPDECI: Nonbond update at step 1143160 UPDECI: Nonbond update at step 1143180 DYNA> 1143200 2286.40000 -3761.18901 2058.89347 -5820.08249 301.75690 DYNA PROP> 21.11598 -3741.76491 2116.02562 19.42410 3251.97135 DYNA INTERN> 681.98844 915.73315 0.00000 377.54804 302.39909 DYNA EXTERN> -1848.04359 -3718.29599 0.00000 -2531.41162 0.00000 DYNA PRESS> 0.00000 -2167.98090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1143200 2286.40000 -3761.18901 2058.89347 -5820.08249 301.75690 DYNA PROP> 21.11598 -3740.75064 2116.02562 20.43837 3251.97135 DYNA INTERN> 681.98844 915.73315 0.00000 377.54804 302.39909 DYNA EXTERN> -1848.04359 -3718.29599 0.00000 -2531.41162 0.00000 DYNA PRESS> 0.00000 -2167.98090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143200 UPDECI: Nonbond update at step 1143220 UPDECI: Nonbond update at step 1143240 UPDECI: Nonbond update at step 1143260 UPDECI: Nonbond update at step 1143280 DYNA> 1143300 2286.60000 -3760.75017 2082.71644 -5843.46661 305.24846 DYNA PROP> 20.96704 -3741.25515 2140.06124 19.49501 2512.17767 DYNA INTERN> 644.15203 926.09131 0.00000 370.65973 307.87416 DYNA EXTERN> -1867.98416 -3687.13088 0.00000 -2537.12879 0.00000 DYNA PRESS> 0.00000 -1674.78511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143300 UPDECI: Nonbond update at step 1143320 UPDECI: Nonbond update at step 1143340 UPDECI: Nonbond update at step 1143360 UPDECI: Nonbond update at step 1143380 DYNA> 1143400 2286.80000 -3760.80073 2051.33703 -5812.13777 300.64941 DYNA PROP> 21.17719 -3741.69560 2109.09867 19.10514 1180.83733 DYNA INTERN> 650.70040 927.93199 0.00000 387.92010 327.92091 DYNA EXTERN> -1848.52602 -3727.82940 0.00000 -2530.25574 0.00000 DYNA PRESS> 0.00000 -787.22489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1143400 2286.80000 -3760.80073 2051.33703 -5812.13777 300.64941 DYNA PROP> 21.17719 -3742.47566 2109.09867 18.32507 1180.83733 DYNA INTERN> 650.70040 927.93199 0.00000 387.92010 327.92091 DYNA EXTERN> -1848.52602 -3727.82940 0.00000 -2530.25574 0.00000 DYNA PRESS> 0.00000 -787.22489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143400 UPDECI: Nonbond update at step 1143420 UPDECI: Nonbond update at step 1143440 UPDECI: Nonbond update at step 1143460 UPDECI: Nonbond update at step 1143480 DYNA> 1143500 2287.00000 -3760.64685 2068.11177 -5828.75862 303.10796 DYNA PROP> 21.16637 -3742.15719 2126.62908 18.48966 2122.20835 DYNA INTERN> 671.92697 931.00241 0.00000 386.76772 310.94228 DYNA EXTERN> -1870.43371 -3729.87749 0.00000 -2529.08680 0.00000 DYNA PRESS> 0.00000 -1414.80557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143500 UPDECI: Nonbond update at step 1143520 UPDECI: Nonbond update at step 1143540 UPDECI: Nonbond update at step 1143560 UPDECI: Nonbond update at step 1143580 DYNA> 1143600 2287.20000 -3762.21379 2058.94889 -5821.16268 301.76503 DYNA PROP> 21.37838 -3742.85620 2117.48705 19.35759 3158.33665 DYNA INTERN> 669.69670 902.46651 0.00000 368.60045 302.83205 DYNA EXTERN> -1849.81956 -3671.28283 0.00000 -2543.65600 0.00000 DYNA PRESS> 0.00000 -2105.55776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1143600 2287.20000 -3762.21379 2058.94889 -5821.16268 301.76503 DYNA PROP> 21.37838 -3739.33497 2117.48705 22.87882 3158.33665 DYNA INTERN> 669.69670 902.46651 0.00000 368.60045 302.83205 DYNA EXTERN> -1849.81956 -3671.28283 0.00000 -2543.65600 0.00000 DYNA PRESS> 0.00000 -2105.55776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143600 UPDECI: Nonbond update at step 1143620 UPDECI: Nonbond update at step 1143640 UPDECI: Nonbond update at step 1143660 UPDECI: Nonbond update at step 1143680 DYNA> 1143700 2287.40000 -3762.37592 2043.67181 -5806.04773 299.52598 DYNA PROP> 21.17874 -3743.23962 2102.06995 19.13630 2247.36381 DYNA INTERN> 660.98087 959.82025 0.00000 367.91782 287.93437 DYNA EXTERN> -1858.05625 -3655.69613 0.00000 -2568.94867 0.00000 DYNA PRESS> 0.00000 -1498.24254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143700 UPDECI: Nonbond update at step 1143720 UPDECI: Nonbond update at step 1143740 UPDECI: Nonbond update at step 1143760 UPDECI: Nonbond update at step 1143780 DYNA> 1143800 2287.60000 -3761.51103 2003.65775 -5765.16878 293.66141 DYNA PROP> 21.54276 -3743.54590 2063.72063 17.96513 2864.61159 DYNA INTERN> 675.33351 957.57972 0.00000 363.92996 318.65718 DYNA EXTERN> -1812.86823 -3696.93600 0.00000 -2570.86492 0.00000 DYNA PRESS> 0.00000 -1909.74106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1143800 2287.60000 -3761.51103 2003.65775 -5765.16878 293.66141 DYNA PROP> 21.54276 -3735.42762 2063.72063 26.08341 2864.61159 DYNA INTERN> 675.33351 957.57972 0.00000 363.92996 318.65718 DYNA EXTERN> -1812.86823 -3696.93600 0.00000 -2570.86492 0.00000 DYNA PRESS> 0.00000 -1909.74106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143800 UPDECI: Nonbond update at step 1143820 UPDECI: Nonbond update at step 1143840 UPDECI: Nonbond update at step 1143860 UPDECI: Nonbond update at step 1143880 DYNA> 1143900 2287.80000 -3763.59914 2037.26486 -5800.86400 298.58696 DYNA PROP> 21.36341 -3744.49608 2095.63920 19.10305 244.28981 DYNA INTERN> 667.12536 901.29889 0.00000 379.50864 311.15294 DYNA EXTERN> -1784.25777 -3719.79621 0.00000 -2555.89585 0.00000 DYNA PRESS> 0.00000 -162.85988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1143900 UPDECI: Nonbond update at step 1143920 UPDECI: Nonbond update at step 1143940 UPDECI: Nonbond update at step 1143960 UPDECI: Nonbond update at step 1143980 DYNA> 1144000 2288.00000 -3762.76766 2017.01189 -5779.77955 295.61863 DYNA PROP> 21.46215 -3745.01105 2076.82218 17.75661 4512.14090 DYNA INTERN> 678.57422 924.70162 0.00000 368.84335 341.97586 DYNA EXTERN> -1809.21504 -3706.37450 0.00000 -2578.28505 0.00000 DYNA PRESS> 0.00000 -3008.09394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2288.00000 -3762.10822 2042.09788 -5804.20610 299.29530 AVER PROP> 21.20398 -3742.79616 2100.03825 19.31206 2065.66044 AVER INTERN> 660.23011 938.13625 0.00000 373.64529 310.50240 AVER EXTERN> -1845.72700 -3693.85552 0.00000 -2547.13761 0.00000 AVER PRESS> 0.00000 -1377.10696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2288.00000 1.49440 26.39198 26.61058 3.86808 FLUC PROP> 0.20445 1.06025 25.81215 1.04187 805.28575 FLUC INTERN> 16.86692 20.66758 0.00000 10.75213 13.49869 FLUC EXTERN> 20.44500 23.83964 0.00000 16.58084 0.00000 FLUC PRESS> 0.00000 536.85716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.35530968E-03 -2.35530968E-03 E AT STEP 0 : -3741.6173 -3741.6173 CORR. COEFFICIENT : -0.64128320 -0.64128320 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1144000 2288.00000 -3762.76766 2017.01189 -5779.77955 295.61863 DYNA PROP> 21.46215 -3745.37040 2076.82218 17.39726 4512.14090 DYNA INTERN> 678.57422 924.70162 0.00000 368.84335 341.97586 DYNA EXTERN> -1809.21504 -3706.37450 0.00000 -2578.28505 0.00000 DYNA PRESS> 0.00000 -3008.09394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144000 UPDECI: Nonbond update at step 1144020 UPDECI: Nonbond update at step 1144040 UPDECI: Nonbond update at step 1144060 UPDECI: Nonbond update at step 1144080 DYNA> 1144100 2288.20000 -3763.22759 2010.07422 -5773.30181 294.60182 DYNA PROP> 21.38494 -3744.20885 2069.15127 19.01875 2803.29426 DYNA INTERN> 665.34919 935.67245 0.00000 374.55283 330.44510 DYNA EXTERN> -1818.47995 -3683.84881 0.00000 -2576.99262 0.00000 DYNA PRESS> 0.00000 -1868.86284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144100 UPDECI: Nonbond update at step 1144120 UPDECI: Nonbond update at step 1144140 UPDECI: Nonbond update at step 1144160 UPDECI: Nonbond update at step 1144180 DYNA> 1144200 2288.40000 -3762.80125 2003.28036 -5766.08160 293.60610 DYNA PROP> 21.31281 -3744.01579 2061.91846 18.78546 2178.62093 DYNA INTERN> 652.92731 948.18782 0.00000 401.24115 331.16691 DYNA EXTERN> -1832.59137 -3695.54109 0.00000 -2571.47234 0.00000 DYNA PRESS> 0.00000 -1452.41395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1144200 2288.40000 -3762.80125 2003.28036 -5766.08160 293.60610 DYNA PROP> 21.31281 -3741.08608 2061.91846 21.71516 2178.62093 DYNA INTERN> 652.92731 948.18782 0.00000 401.24115 331.16691 DYNA EXTERN> -1832.59137 -3695.54109 0.00000 -2571.47234 0.00000 DYNA PRESS> 0.00000 -1452.41395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144200 UPDECI: Nonbond update at step 1144220 UPDECI: Nonbond update at step 1144240 UPDECI: Nonbond update at step 1144260 UPDECI: Nonbond update at step 1144280 DYNA> 1144300 2288.60000 -3762.19151 2023.09520 -5785.28671 296.51021 DYNA PROP> 21.43645 -3743.40307 2081.97059 18.78844 2693.48454 DYNA INTERN> 687.53190 972.12925 0.00000 376.75763 290.75168 DYNA EXTERN> -1831.23467 -3722.95202 0.00000 -2558.27048 0.00000 DYNA PRESS> 0.00000 -1795.65636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144300 UPDECI: Nonbond update at step 1144320 UPDECI: Nonbond update at step 1144340 UPDECI: Nonbond update at step 1144360 UPDECI: Nonbond update at step 1144380 DYNA> 1144400 2288.80000 -3762.13245 2097.02687 -5859.15932 307.34583 DYNA PROP> 21.08926 -3741.95260 2154.19778 20.17985 1176.75331 DYNA INTERN> 646.35798 957.46341 0.00000 339.38261 317.57895 DYNA EXTERN> -1866.53913 -3701.98283 0.00000 -2551.42031 0.00000 DYNA PRESS> 0.00000 -784.50221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1144400 2288.80000 -3762.13245 2097.02687 -5859.15932 307.34583 DYNA PROP> 21.08926 -3748.11764 2154.19778 14.01481 1176.75331 DYNA INTERN> 646.35798 957.46341 0.00000 339.38261 317.57895 DYNA EXTERN> -1866.53913 -3701.98283 0.00000 -2551.42031 0.00000 DYNA PRESS> 0.00000 -784.50221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144400 UPDECI: Nonbond update at step 1144420 UPDECI: Nonbond update at step 1144440 UPDECI: Nonbond update at step 1144460 UPDECI: Nonbond update at step 1144480 DYNA> 1144500 2289.00000 -3761.46620 2044.47282 -5805.93902 299.64337 DYNA PROP> 21.29235 -3742.37667 2102.93403 19.08952 2376.08017 DYNA INTERN> 679.63864 961.39001 0.00000 354.68506 297.61298 DYNA EXTERN> -1839.65686 -3720.00766 0.00000 -2539.60120 0.00000 DYNA PRESS> 0.00000 -1584.05345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144500 UPDECI: Nonbond update at step 1144520 UPDECI: Nonbond update at step 1144540 UPDECI: Nonbond update at step 1144560 UPDECI: Nonbond update at step 1144580 DYNA> 1144600 2289.20000 -3762.77523 2104.16403 -5866.93926 308.39188 DYNA PROP> 21.07038 -3741.52172 2160.92333 21.25351 2036.44760 DYNA INTERN> 675.69376 882.90509 0.00000 362.43411 322.91526 DYNA EXTERN> -1857.70719 -3713.54492 0.00000 -2539.63538 0.00000 DYNA PRESS> 0.00000 -1357.63173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1144600 2289.20000 -3762.77523 2104.16403 -5866.93926 308.39188 DYNA PROP> 21.07038 -3740.64590 2160.92333 22.12932 2036.44760 DYNA INTERN> 675.69376 882.90509 0.00000 362.43411 322.91526 DYNA EXTERN> -1857.70719 -3713.54492 0.00000 -2539.63538 0.00000 DYNA PRESS> 0.00000 -1357.63173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144600 UPDECI: Nonbond update at step 1144620 UPDECI: Nonbond update at step 1144640 UPDECI: Nonbond update at step 1144660 UPDECI: Nonbond update at step 1144680 DYNA> 1144700 2289.40000 -3761.26246 2086.36685 -5847.62931 305.78347 DYNA PROP> 21.29027 -3741.81836 2144.62817 19.44410 2833.12137 DYNA INTERN> 663.70921 931.65643 0.00000 359.97034 292.02075 DYNA EXTERN> -1853.66133 -3686.10103 0.00000 -2555.22369 0.00000 DYNA PRESS> 0.00000 -1888.74758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144700 UPDECI: Nonbond update at step 1144720 UPDECI: Nonbond update at step 1144740 UPDECI: Nonbond update at step 1144760 UPDECI: Nonbond update at step 1144780 DYNA> 1144800 2289.60000 -3758.05144 2041.57525 -5799.62669 299.21870 DYNA PROP> 21.37927 -3740.35752 2100.86249 17.69392 1329.53451 DYNA INTERN> 666.18088 949.21833 0.00000 367.38260 340.80843 DYNA EXTERN> -1830.56926 -3757.26776 0.00000 -2535.37991 0.00000 DYNA PRESS> 0.00000 -886.35634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1144800 2289.60000 -3758.05144 2041.57525 -5799.62669 299.21870 DYNA PROP> 21.37927 -3735.53427 2100.86249 22.51717 1329.53451 DYNA INTERN> 666.18088 949.21833 0.00000 367.38260 340.80843 DYNA EXTERN> -1830.56926 -3757.26776 0.00000 -2535.37991 0.00000 DYNA PRESS> 0.00000 -886.35634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144800 UPDECI: Nonbond update at step 1144820 UPDECI: Nonbond update at step 1144840 UPDECI: Nonbond update at step 1144860 UPDECI: Nonbond update at step 1144880 DYNA> 1144900 2289.80000 -3760.89054 2092.73362 -5853.62416 306.71660 DYNA PROP> 20.77716 -3740.51253 2149.54765 20.37801 2676.45873 DYNA INTERN> 631.21549 958.97656 0.00000 365.87967 306.60264 DYNA EXTERN> -1880.61734 -3689.33530 0.00000 -2546.34588 0.00000 DYNA PRESS> 0.00000 -1784.30582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1144900 UPDECI: Nonbond update at step 1144920 UPDECI: Nonbond update at step 1144940 UPDECI: Nonbond update at step 1144960 UPDECI: Nonbond update at step 1144980 DYNA> 1145000 2290.00000 -3760.11049 2070.66733 -5830.77782 303.48251 DYNA PROP> 21.07079 -3740.72889 2128.29795 19.38160 843.53066 DYNA INTERN> 634.60526 934.64740 0.00000 368.02604 306.17183 DYNA EXTERN> -1810.41855 -3707.86715 0.00000 -2555.94264 0.00000 DYNA PRESS> 0.00000 -562.35377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2290.00000 -3761.61130 2048.63129 -5810.24259 300.25285 AVER PROP> 21.21236 -3742.24507 2106.72397 19.36624 2056.58136 AVER INTERN> 663.17051 942.94426 0.00000 371.63581 312.07605 AVER EXTERN> -1835.72295 -3711.83637 0.00000 -2552.50991 0.00000 AVER PRESS> 0.00000 -1371.05424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2290.00000 1.79356 28.42797 28.75986 4.16648 FLUC PROP> 0.20776 1.44823 27.83587 1.08699 908.67103 FLUC INTERN> 18.06831 20.75721 0.00000 13.69101 11.73192 FLUC EXTERN> 21.50853 18.15281 0.00000 14.04059 0.00000 FLUC PRESS> 0.00000 605.78069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.88195795E-03 4.88195795E-03 E AT STEP 0 : -3744.6885 -3744.6885 CORR. COEFFICIENT : 0.97311967 0.97311967 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1145000 2290.00000 -3760.11049 2070.66733 -5830.77782 303.48251 DYNA PROP> 21.07079 -3736.93026 2128.29795 23.18023 843.53066 DYNA INTERN> 634.60526 934.64740 0.00000 368.02604 306.17183 DYNA EXTERN> -1810.41855 -3707.86715 0.00000 -2555.94264 0.00000 DYNA PRESS> 0.00000 -562.35377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145000 UPDECI: Nonbond update at step 1145020 UPDECI: Nonbond update at step 1145040 UPDECI: Nonbond update at step 1145060 UPDECI: Nonbond update at step 1145080 DYNA> 1145100 2290.20000 -3758.71301 1986.87043 -5745.58344 291.20101 DYNA PROP> 21.38067 -3741.47248 2046.62033 17.24053 1785.61313 DYNA INTERN> 663.55643 949.26219 0.00000 386.82338 328.31224 DYNA EXTERN> -1805.09506 -3698.57381 0.00000 -2569.86882 0.00000 DYNA PRESS> 0.00000 -1190.40876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145100 UPDECI: Nonbond update at step 1145120 UPDECI: Nonbond update at step 1145140 UPDECI: Nonbond update at step 1145160 UPDECI: Nonbond update at step 1145180 DYNA> 1145200 2290.40000 -3759.70936 2000.15306 -5759.86242 293.14775 DYNA PROP> 21.66890 -3743.00450 2060.49508 16.70486 1651.58742 DYNA INTERN> 686.11192 958.98944 0.00000 371.47846 304.96737 DYNA EXTERN> -1813.13613 -3691.46480 0.00000 -2576.80868 0.00000 DYNA PRESS> 0.00000 -1101.05828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1145200 2290.40000 -3759.70936 2000.15306 -5759.86242 293.14775 DYNA PROP> 21.66890 -3742.25259 2060.49508 17.45677 1651.58742 DYNA INTERN> 686.11192 958.98944 0.00000 371.47846 304.96737 DYNA EXTERN> -1813.13613 -3691.46480 0.00000 -2576.80868 0.00000 DYNA PRESS> 0.00000 -1101.05828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145200 UPDECI: Nonbond update at step 1145220 UPDECI: Nonbond update at step 1145240 UPDECI: Nonbond update at step 1145260 UPDECI: Nonbond update at step 1145280 DYNA> 1145300 2290.60000 -3760.50204 2033.05119 -5793.55323 297.96939 DYNA PROP> 21.20598 -3742.69136 2091.99679 17.81069 3633.76579 DYNA INTERN> 693.57184 948.96021 0.00000 341.44077 323.35173 DYNA EXTERN> -1848.38827 -3659.85810 0.00000 -2592.63142 0.00000 DYNA PRESS> 0.00000 -2422.51052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145300 UPDECI: Nonbond update at step 1145320 UPDECI: Nonbond update at step 1145340 UPDECI: Nonbond update at step 1145360 UPDECI: Nonbond update at step 1145380 DYNA> 1145400 2290.80000 -3763.42621 2099.78940 -5863.21560 307.75072 DYNA PROP> 20.82103 -3742.28041 2156.35348 21.14580 2438.70103 DYNA INTERN> 624.85831 918.62865 0.00000 391.87745 311.60008 DYNA EXTERN> -1797.06114 -3744.05444 0.00000 -2569.06450 0.00000 DYNA PRESS> 0.00000 -1625.80069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1145400 2290.80000 -3763.42621 2099.78940 -5863.21560 307.75072 DYNA PROP> 20.82103 -3747.52545 2156.35348 15.90075 2438.70103 DYNA INTERN> 624.85831 918.62865 0.00000 391.87745 311.60008 DYNA EXTERN> -1797.06114 -3744.05444 0.00000 -2569.06450 0.00000 DYNA PRESS> 0.00000 -1625.80069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145400 UPDECI: Nonbond update at step 1145420 UPDECI: Nonbond update at step 1145440 UPDECI: Nonbond update at step 1145460 UPDECI: Nonbond update at step 1145480 DYNA> 1145500 2291.00000 -3760.80972 2034.23716 -5795.04688 298.14321 DYNA PROP> 21.26948 -3742.96279 2092.68841 17.84693 3718.53934 DYNA INTERN> 672.29493 960.64863 0.00000 374.37436 320.42666 DYNA EXTERN> -1821.16181 -3715.82047 0.00000 -2585.80918 0.00000 DYNA PRESS> 0.00000 -2479.02623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145500 UPDECI: Nonbond update at step 1145520 UPDECI: Nonbond update at step 1145540 UPDECI: Nonbond update at step 1145560 UPDECI: Nonbond update at step 1145580 DYNA> 1145600 2291.20000 -3760.38269 2000.25769 -5760.64038 293.16309 DYNA PROP> 21.30990 -3742.45434 2058.82080 17.92835 2060.65037 DYNA INTERN> 662.66492 996.02606 0.00000 371.45107 328.64398 DYNA EXTERN> -1842.74034 -3700.19379 0.00000 -2576.49229 0.00000 DYNA PRESS> 0.00000 -1373.76691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1145600 2291.20000 -3760.38269 2000.25769 -5760.64038 293.16309 DYNA PROP> 21.30990 -3737.13495 2058.82080 23.24774 2060.65037 DYNA INTERN> 662.66492 996.02606 0.00000 371.45107 328.64398 DYNA EXTERN> -1842.74034 -3700.19379 0.00000 -2576.49229 0.00000 DYNA PRESS> 0.00000 -1373.76691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145600 UPDECI: Nonbond update at step 1145620 UPDECI: Nonbond update at step 1145640 UPDECI: Nonbond update at step 1145660 UPDECI: Nonbond update at step 1145680 DYNA> 1145700 2291.40000 -3761.83413 2062.53953 -5824.37366 302.29128 DYNA PROP> 20.80544 -3740.21588 2117.95665 21.61824 439.42069 DYNA INTERN> 644.24293 928.82574 0.00000 390.75510 316.25274 DYNA EXTERN> -1842.18714 -3712.96943 0.00000 -2549.29361 0.00000 DYNA PRESS> 0.00000 -292.94713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145700 UPDECI: Nonbond update at step 1145720 UPDECI: Nonbond update at step 1145740 UPDECI: Nonbond update at step 1145760 UPDECI: Nonbond update at step 1145780 DYNA> 1145800 2291.60000 -3760.77905 2082.68659 -5843.46564 305.24409 DYNA PROP> 20.74261 -3739.46104 2138.57657 21.31802 868.28110 DYNA INTERN> 631.42740 910.96210 0.00000 399.69396 292.28160 DYNA EXTERN> -1830.79291 -3705.01913 0.00000 -2542.01867 0.00000 DYNA PRESS> 0.00000 -578.85407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1145800 2291.60000 -3760.77905 2082.68659 -5843.46564 305.24409 DYNA PROP> 20.74261 -3740.22785 2138.57657 20.55120 868.28110 DYNA INTERN> 631.42740 910.96210 0.00000 399.69396 292.28160 DYNA EXTERN> -1830.79291 -3705.01913 0.00000 -2542.01867 0.00000 DYNA PRESS> 0.00000 -578.85407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145800 UPDECI: Nonbond update at step 1145820 UPDECI: Nonbond update at step 1145840 UPDECI: Nonbond update at step 1145860 UPDECI: Nonbond update at step 1145880 DYNA> 1145900 2291.80000 -3758.76105 2043.18981 -5801.95086 299.45533 DYNA PROP> 20.97157 -3739.41537 2100.82689 19.34567 1908.49479 DYNA INTERN> 658.93292 955.93842 0.00000 395.21881 308.44800 DYNA EXTERN> -1835.80954 -3732.94640 0.00000 -2551.73306 0.00000 DYNA PRESS> 0.00000 -1272.32986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1145900 UPDECI: Nonbond update at step 1145920 UPDECI: Nonbond update at step 1145940 UPDECI: Nonbond update at step 1145960 UPDECI: Nonbond update at step 1145980 DYNA> 1146000 2292.00000 -3759.54557 2079.47198 -5839.01755 304.77294 DYNA PROP> 20.95789 -3739.68037 2136.54394 19.86520 3117.84419 DYNA INTERN> 667.60188 941.38586 0.00000 368.29186 287.35581 DYNA EXTERN> -1873.93357 -3678.61550 0.00000 -2551.10390 0.00000 DYNA PRESS> 0.00000 -2078.56280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2292.00000 -3760.65902 2046.43318 -5807.09220 299.93069 AVER PROP> 21.13068 -3741.40767 2104.19154 19.25134 2120.44506 AVER INTERN> 661.94410 947.53248 0.00000 375.53311 308.23369 AVER EXTERN> -1826.13197 -3708.01280 0.00000 -2566.19081 0.00000 AVER PRESS> 0.00000 -1413.63004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2292.00000 1.68946 24.82451 25.44676 3.63835 FLUC PROP> 0.22025 1.30958 24.18542 1.18138 791.01187 FLUC INTERN> 18.24437 21.42310 0.00000 13.83387 12.98061 FLUC EXTERN> 21.82870 23.37962 0.00000 16.55035 0.00000 FLUC PRESS> 0.00000 527.34125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.06415550E-03 3.06415550E-03 E AT STEP 0 : -3742.9413 -3742.9413 CORR. COEFFICIENT : 0.67544051 0.67544051 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1146000 2292.00000 -3759.54557 2079.47198 -5839.01755 304.77294 DYNA PROP> 20.95789 -3740.86784 2136.54394 18.67773 3117.84419 DYNA INTERN> 667.60188 941.38586 0.00000 368.29186 287.35581 DYNA EXTERN> -1873.93357 -3678.61550 0.00000 -2551.10390 0.00000 DYNA PRESS> 0.00000 -2078.56280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146000 UPDECI: Nonbond update at step 1146020 UPDECI: Nonbond update at step 1146040 UPDECI: Nonbond update at step 1146060 UPDECI: Nonbond update at step 1146080 DYNA> 1146100 2292.20000 -3757.75065 2036.39972 -5794.15037 298.46016 DYNA PROP> 21.24837 -3739.33459 2094.62647 18.41606 2253.58080 DYNA INTERN> 691.84578 924.67801 0.00000 368.17843 311.88115 DYNA EXTERN> -1845.44973 -3682.58885 0.00000 -2562.69517 0.00000 DYNA PRESS> 0.00000 -1502.38720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146100 UPDECI: Nonbond update at step 1146120 UPDECI: Nonbond update at step 1146140 UPDECI: Nonbond update at step 1146160 UPDECI: Nonbond update at step 1146180 DYNA> 1146200 2292.40000 -3759.37668 2059.89332 -5819.27001 301.90344 DYNA PROP> 21.15868 -3739.68995 2117.16637 19.68673 1737.64858 DYNA INTERN> 671.62886 917.09553 0.00000 372.51577 297.38366 DYNA EXTERN> -1818.40532 -3697.64737 0.00000 -2561.84113 0.00000 DYNA PRESS> 0.00000 -1158.43239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1146200 2292.40000 -3759.37668 2059.89332 -5819.27001 301.90344 DYNA PROP> 21.15868 -3742.54024 2117.16637 16.83644 1737.64858 DYNA INTERN> 671.62886 917.09553 0.00000 372.51577 297.38366 DYNA EXTERN> -1818.40532 -3697.64737 0.00000 -2561.84113 0.00000 DYNA PRESS> 0.00000 -1158.43239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146200 UPDECI: Nonbond update at step 1146220 UPDECI: Nonbond update at step 1146240 UPDECI: Nonbond update at step 1146260 UPDECI: Nonbond update at step 1146280 DYNA> 1146300 2292.60000 -3760.02100 2038.30859 -5798.32959 298.73993 DYNA PROP> 21.04043 -3740.61882 2095.45443 19.40218 2416.80525 DYNA INTERN> 656.07560 951.66702 0.00000 382.60953 294.21546 DYNA EXTERN> -1836.38796 -3675.37722 0.00000 -2571.13203 0.00000 DYNA PRESS> 0.00000 -1611.20350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146300 UPDECI: Nonbond update at step 1146320 UPDECI: Nonbond update at step 1146340 UPDECI: Nonbond update at step 1146360 UPDECI: Nonbond update at step 1146380 DYNA> 1146400 2292.80000 -3759.76422 1970.47165 -5730.23588 288.79757 DYNA PROP> 21.58021 -3742.88474 2030.42671 16.87948 2714.64360 DYNA INTERN> 701.39530 968.20472 0.00000 361.84532 300.28539 DYNA EXTERN> -1825.55372 -3630.42584 0.00000 -2605.98705 0.00000 DYNA PRESS> 0.00000 -1809.76240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1146400 2292.80000 -3759.76422 1970.47165 -5730.23588 288.79757 DYNA PROP> 21.58021 -3735.79866 2030.42671 23.96556 2714.64360 DYNA INTERN> 701.39530 968.20472 0.00000 361.84532 300.28539 DYNA EXTERN> -1825.55372 -3630.42584 0.00000 -2605.98705 0.00000 DYNA PRESS> 0.00000 -1809.76240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146400 UPDECI: Nonbond update at step 1146420 UPDECI: Nonbond update at step 1146440 UPDECI: Nonbond update at step 1146460 UPDECI: Nonbond update at step 1146480 DYNA> 1146500 2293.00000 -3761.45487 2041.92988 -5803.38475 299.27067 DYNA PROP> 21.11815 -3742.34949 2099.73263 19.10538 2573.04533 DYNA INTERN> 640.67886 933.79030 0.00000 373.99509 295.27583 DYNA EXTERN> -1786.60219 -3664.65407 0.00000 -2595.86857 0.00000 DYNA PRESS> 0.00000 -1715.36356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146500 UPDECI: Nonbond update at step 1146520 UPDECI: Nonbond update at step 1146540 UPDECI: Nonbond update at step 1146560 UPDECI: Nonbond update at step 1146580 DYNA> 1146600 2293.20000 -3759.53621 2027.75633 -5787.29254 297.19336 DYNA PROP> 21.39211 -3741.41445 2085.70177 18.12176 3014.27799 DYNA INTERN> 692.93002 947.12803 0.00000 362.48877 282.44889 DYNA EXTERN> -1817.02552 -3673.31868 0.00000 -2581.94405 0.00000 DYNA PRESS> 0.00000 -2009.51866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1146600 2293.20000 -3759.53621 2027.75633 -5787.29254 297.19336 DYNA PROP> 21.39211 -3738.35720 2085.70177 21.17902 3014.27799 DYNA INTERN> 692.93002 947.12803 0.00000 362.48877 282.44889 DYNA EXTERN> -1817.02552 -3673.31868 0.00000 -2581.94405 0.00000 DYNA PRESS> 0.00000 -2009.51866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146600 UPDECI: Nonbond update at step 1146620 UPDECI: Nonbond update at step 1146640 UPDECI: Nonbond update at step 1146660 UPDECI: Nonbond update at step 1146680 DYNA> 1146700 2293.40000 -3758.06858 2005.55797 -5763.62655 293.93991 DYNA PROP> 21.23219 -3740.45100 2063.81571 17.61758 524.89923 DYNA INTERN> 665.56581 934.06503 0.00000 380.39032 319.71291 DYNA EXTERN> -1816.80749 -3692.05634 0.00000 -2554.49678 0.00000 DYNA PRESS> 0.00000 -349.93282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146700 UPDECI: Nonbond update at step 1146720 UPDECI: Nonbond update at step 1146740 UPDECI: Nonbond update at step 1146760 UPDECI: Nonbond update at step 1146780 DYNA> 1146800 2293.60000 -3759.66917 2056.15988 -5815.82904 301.35626 DYNA PROP> 20.84670 -3739.76643 2112.44996 19.90274 1904.81063 DYNA INTERN> 651.17366 969.82812 0.00000 368.58396 295.15421 DYNA EXTERN> -1845.37825 -3695.94876 0.00000 -2559.24197 0.00000 DYNA PRESS> 0.00000 -1269.87376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1146800 2293.60000 -3759.66917 2056.15988 -5815.82904 301.35626 DYNA PROP> 20.84670 -3734.88872 2112.44996 24.78045 1904.81063 DYNA INTERN> 651.17366 969.82812 0.00000 368.58396 295.15421 DYNA EXTERN> -1845.37825 -3695.94876 0.00000 -2559.24197 0.00000 DYNA PRESS> 0.00000 -1269.87376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146800 UPDECI: Nonbond update at step 1146820 UPDECI: Nonbond update at step 1146840 UPDECI: Nonbond update at step 1146860 UPDECI: Nonbond update at step 1146880 DYNA> 1146900 2293.80000 -3757.19571 2022.31581 -5779.51152 296.39598 DYNA PROP> 21.27509 -3740.40009 2081.22097 16.79562 1823.95472 DYNA INTERN> 659.25678 995.58000 0.00000 351.49681 304.35512 DYNA EXTERN> -1825.45763 -3713.03083 0.00000 -2551.71177 0.00000 DYNA PRESS> 0.00000 -1215.96981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1146900 UPDECI: Nonbond update at step 1146920 UPDECI: Nonbond update at step 1146940 UPDECI: Nonbond update at step 1146960 UPDECI: Nonbond update at step 1146980 DYNA> 1147000 2294.00000 -3759.57852 2063.54220 -5823.12071 302.43823 DYNA PROP> 20.96357 -3740.49200 2119.99778 19.08652 2359.00243 DYNA INTERN> 663.90547 951.70229 0.00000 366.49625 290.40273 DYNA EXTERN> -1821.07501 -3698.92138 0.00000 -2575.63106 0.00000 DYNA PRESS> 0.00000 -1572.66828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2294.00000 -3759.70305 2039.87868 -5799.58174 298.97004 AVER PROP> 21.08069 -3740.59050 2097.21482 19.11255 2096.53374 AVER INTERN> 663.46662 948.91258 0.00000 367.14981 298.88350 AVER EXTERN> -1826.16581 -3681.23007 0.00000 -2570.59836 0.00000 AVER PRESS> 0.00000 -1397.68916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2294.00000 1.54231 28.13279 28.52099 4.12322 FLUC PROP> 0.24119 0.99189 27.35368 1.27112 744.81024 FLUC INTERN> 18.81722 21.61567 0.00000 11.40606 10.94921 FLUC EXTERN> 20.03271 26.00535 0.00000 17.26037 0.00000 FLUC PRESS> 0.00000 496.54016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.54252531E-04 -7.54252531E-04 E AT STEP 0 : -3740.2130 -3740.2130 CORR. COEFFICIENT : -0.21951479 -0.21951479 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1147000 2294.00000 -3759.57852 2063.54220 -5823.12071 302.43823 DYNA PROP> 20.96357 -3740.23771 2119.99778 19.34081 2359.00243 DYNA INTERN> 663.90547 951.70229 0.00000 366.49625 290.40273 DYNA EXTERN> -1821.07501 -3698.92138 0.00000 -2575.63106 0.00000 DYNA PRESS> 0.00000 -1572.66828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147000 UPDECI: Nonbond update at step 1147020 UPDECI: Nonbond update at step 1147040 UPDECI: Nonbond update at step 1147060 UPDECI: Nonbond update at step 1147080 DYNA> 1147100 2294.20000 -3757.64790 2025.52397 -5783.17188 296.86618 DYNA PROP> 21.18931 -3739.87329 2083.32247 17.77462 1344.40974 DYNA INTERN> 676.38421 966.49930 0.00000 349.66247 309.35642 DYNA EXTERN> -1840.02662 -3675.19041 0.00000 -2569.85725 0.00000 DYNA PRESS> 0.00000 -896.27316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147100 UPDECI: Nonbond update at step 1147120 UPDECI: Nonbond update at step 1147140 UPDECI: Nonbond update at step 1147160 UPDECI: Nonbond update at step 1147180 DYNA> 1147200 2294.40000 -3757.60675 2006.38255 -5763.98931 294.06076 DYNA PROP> 21.20661 -3740.10288 2065.08130 17.50387 2638.94839 DYNA INTERN> 695.78379 928.21145 0.00000 367.73097 290.51140 DYNA EXTERN> -1789.92005 -3682.13932 0.00000 -2574.16755 0.00000 DYNA PRESS> 0.00000 -1759.29893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1147200 2294.40000 -3757.60675 2006.38255 -5763.98931 294.06076 DYNA PROP> 21.20661 -3739.42508 2065.08130 18.18167 2638.94839 DYNA INTERN> 695.78379 928.21145 0.00000 367.73097 290.51140 DYNA EXTERN> -1789.92005 -3682.13932 0.00000 -2574.16755 0.00000 DYNA PRESS> 0.00000 -1759.29893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147200 UPDECI: Nonbond update at step 1147220 UPDECI: Nonbond update at step 1147240 UPDECI: Nonbond update at step 1147260 UPDECI: Nonbond update at step 1147280 DYNA> 1147300 2294.60000 -3758.45568 2006.25642 -5764.71211 294.04228 DYNA PROP> 21.28301 -3741.16786 2065.31759 17.28782 3451.42912 DYNA INTERN> 695.61540 926.47518 0.00000 345.65714 308.70519 DYNA EXTERN> -1782.48013 -3677.30428 0.00000 -2581.38061 0.00000 DYNA PRESS> 0.00000 -2300.95275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147300 UPDECI: Nonbond update at step 1147320 UPDECI: Nonbond update at step 1147340 UPDECI: Nonbond update at step 1147360 UPDECI: Nonbond update at step 1147380 DYNA> 1147400 2294.80000 -3760.32437 2008.81124 -5769.13561 294.41672 DYNA PROP> 20.98437 -3741.18816 2065.46003 19.13621 2000.48759 DYNA INTERN> 652.22101 953.10646 0.00000 377.33460 309.92822 DYNA EXTERN> -1802.28169 -3666.86091 0.00000 -2592.58330 0.00000 DYNA PRESS> 0.00000 -1333.65840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1147400 2294.80000 -3760.32437 2008.81124 -5769.13561 294.41672 DYNA PROP> 20.98437 -3743.89665 2065.46003 16.42772 2000.48759 DYNA INTERN> 652.22101 953.10646 0.00000 377.33460 309.92822 DYNA EXTERN> -1802.28169 -3666.86091 0.00000 -2592.58330 0.00000 DYNA PRESS> 0.00000 -1333.65840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147400 UPDECI: Nonbond update at step 1147420 UPDECI: Nonbond update at step 1147440 UPDECI: Nonbond update at step 1147460 UPDECI: Nonbond update at step 1147480 DYNA> 1147500 2295.00000 -3761.98567 2073.07477 -5835.06044 303.83535 DYNA PROP> 20.62141 -3741.68311 2129.14283 20.30256 2318.27562 DYNA INTERN> 647.66756 926.32955 0.00000 367.39565 300.16515 DYNA EXTERN> -1810.48963 -3675.88485 0.00000 -2590.24388 0.00000 DYNA PRESS> 0.00000 -1545.51708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147500 UPDECI: Nonbond update at step 1147520 UPDECI: Nonbond update at step 1147540 UPDECI: Nonbond update at step 1147560 UPDECI: Nonbond update at step 1147580 DYNA> 1147600 2295.20000 -3761.30684 2021.07639 -5782.38324 296.21433 DYNA PROP> 21.15153 -3742.57746 2079.24908 18.72939 2696.01848 DYNA INTERN> 683.31665 948.53212 0.00000 380.93113 308.37600 DYNA EXTERN> -1824.75608 -3678.63875 0.00000 -2600.14430 0.00000 DYNA PRESS> 0.00000 -1797.34565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1147600 2295.20000 -3761.30684 2021.07639 -5782.38324 296.21433 DYNA PROP> 21.15153 -3740.01046 2079.24908 21.29639 2696.01848 DYNA INTERN> 683.31665 948.53212 0.00000 380.93113 308.37600 DYNA EXTERN> -1824.75608 -3678.63875 0.00000 -2600.14430 0.00000 DYNA PRESS> 0.00000 -1797.34565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147600 UPDECI: Nonbond update at step 1147620 UPDECI: Nonbond update at step 1147640 UPDECI: Nonbond update at step 1147660 UPDECI: Nonbond update at step 1147680 DYNA> 1147700 2295.40000 -3758.91540 1967.40683 -5726.32223 288.34838 DYNA PROP> 21.47251 -3741.86986 2027.49371 17.04554 3565.30842 DYNA INTERN> 682.74959 969.92005 0.00000 359.74295 302.72021 DYNA EXTERN> -1819.72673 -3626.24861 0.00000 -2595.47968 0.00000 DYNA PRESS> 0.00000 -2376.87228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147700 UPDECI: Nonbond update at step 1147720 UPDECI: Nonbond update at step 1147740 UPDECI: Nonbond update at step 1147760 UPDECI: Nonbond update at step 1147780 DYNA> 1147800 2295.60000 -3759.24975 2033.67270 -5792.92245 298.06048 DYNA PROP> 21.41985 -3741.12786 2093.16761 18.12189 826.54202 DYNA INTERN> 648.74576 964.48628 0.00000 370.07494 302.32154 DYNA EXTERN> -1801.71454 -3708.80780 0.00000 -2568.02863 0.00000 DYNA PRESS> 0.00000 -551.02801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1147800 2295.60000 -3759.24975 2033.67270 -5792.92245 298.06048 DYNA PROP> 21.41985 -3736.41973 2093.16761 22.83001 826.54202 DYNA INTERN> 648.74576 964.48628 0.00000 370.07494 302.32154 DYNA EXTERN> -1801.71454 -3708.80780 0.00000 -2568.02863 0.00000 DYNA PRESS> 0.00000 -551.02801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147800 UPDECI: Nonbond update at step 1147820 UPDECI: Nonbond update at step 1147840 UPDECI: Nonbond update at step 1147860 UPDECI: Nonbond update at step 1147880 DYNA> 1147900 2295.80000 -3761.42360 2089.40891 -5850.83250 306.22933 DYNA PROP> 20.89397 -3740.71002 2146.40845 20.71358 322.09288 DYNA INTERN> 629.75051 962.58323 0.00000 346.64398 265.31217 DYNA EXTERN> -1784.44578 -3706.83832 0.00000 -2563.83830 0.00000 DYNA PRESS> 0.00000 -214.72859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1147900 UPDECI: Nonbond update at step 1147920 UPDECI: Nonbond update at step 1147940 UPDECI: Nonbond update at step 1147960 UPDECI: Nonbond update at step 1147980 DYNA> 1148000 2296.00000 -3759.54441 2046.14708 -5805.69149 299.88876 DYNA PROP> 21.39361 -3741.02077 2105.08998 18.52365 2752.76147 DYNA INTERN> 677.11883 959.37697 0.00000 364.83765 282.58847 DYNA EXTERN> -1842.65262 -3677.78624 0.00000 -2569.17455 0.00000 DYNA PRESS> 0.00000 -1835.17431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2296.00000 -3760.14576 2042.25587 -5802.40163 299.31845 AVER PROP> 21.03433 -3740.99158 2099.72711 19.15418 2147.18953 AVER INTERN> 659.01823 943.62502 0.00000 364.49297 301.75731 AVER EXTERN> -1810.76442 -3680.07981 0.00000 -2580.45094 0.00000 AVER PRESS> 0.00000 -1431.45969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2296.00000 1.36900 25.72300 26.25628 3.77003 FLUC PROP> 0.23870 0.81585 25.18662 1.14896 725.22117 FLUC INTERN> 18.00576 19.16767 0.00000 11.05011 12.40483 FLUC EXTERN> 19.24675 20.61844 0.00000 10.73463 0.00000 FLUC PRESS> 0.00000 483.48078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.34011775E-03 -1.34011775E-03 E AT STEP 0 : -3740.3209 -3740.3209 CORR. COEFFICIENT : -0.47417866 -0.47417866 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1148000 2296.00000 -3759.54441 2046.14708 -5805.69149 299.88876 DYNA PROP> 21.39361 -3745.56008 2105.08998 13.98433 2752.76147 DYNA INTERN> 677.11883 959.37697 0.00000 364.83765 282.58847 DYNA EXTERN> -1842.65262 -3677.78624 0.00000 -2569.17455 0.00000 DYNA PRESS> 0.00000 -1835.17431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148000 UPDECI: Nonbond update at step 1148020 UPDECI: Nonbond update at step 1148040 UPDECI: Nonbond update at step 1148060 UPDECI: Nonbond update at step 1148080 DYNA> 1148100 2296.20000 -3758.15594 2022.34791 -5780.50385 296.40069 DYNA PROP> 21.19976 -3739.76964 2081.38022 18.38630 933.31016 DYNA INTERN> 663.75190 957.68060 0.00000 365.62054 313.26698 DYNA EXTERN> -1830.14366 -3687.86789 0.00000 -2562.81231 0.00000 DYNA PRESS> 0.00000 -622.20677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148100 UPDECI: Nonbond update at step 1148120 UPDECI: Nonbond update at step 1148140 UPDECI: Nonbond update at step 1148160 UPDECI: Nonbond update at step 1148180 DYNA> 1148200 2296.40000 -3759.13400 2084.54655 -5843.68056 305.51669 DYNA PROP> 21.07005 -3739.21303 2142.49954 19.92098 2243.81760 DYNA INTERN> 664.00807 927.40285 0.00000 381.00982 288.95382 DYNA EXTERN> -1846.67925 -3686.54535 0.00000 -2571.83053 0.00000 DYNA PRESS> 0.00000 -1495.87840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1148200 2296.40000 -3759.13400 2084.54655 -5843.68056 305.51669 DYNA PROP> 21.07005 -3740.86900 2142.49954 18.26500 2243.81760 DYNA INTERN> 664.00807 927.40285 0.00000 381.00982 288.95382 DYNA EXTERN> -1846.67925 -3686.54535 0.00000 -2571.83053 0.00000 DYNA PRESS> 0.00000 -1495.87840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148200 UPDECI: Nonbond update at step 1148220 UPDECI: Nonbond update at step 1148240 UPDECI: Nonbond update at step 1148260 UPDECI: Nonbond update at step 1148280 DYNA> 1148300 2296.60000 -3759.90222 2085.51916 -5845.42138 305.65923 DYNA PROP> 20.88486 -3739.21481 2142.42051 20.68741 2765.92499 DYNA INTERN> 638.16559 931.08177 0.00000 389.81468 299.87038 DYNA EXTERN> -1863.92553 -3677.05366 0.00000 -2563.37461 0.00000 DYNA PRESS> 0.00000 -1843.94999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148300 UPDECI: Nonbond update at step 1148320 UPDECI: Nonbond update at step 1148340 UPDECI: Nonbond update at step 1148360 UPDECI: Nonbond update at step 1148380 DYNA> 1148400 2296.80000 -3757.60280 2046.86055 -5804.46335 299.99333 DYNA PROP> 21.20500 -3738.69144 2105.38911 18.91136 823.36830 DYNA INTERN> 636.14315 951.31956 0.00000 379.26801 339.12542 DYNA EXTERN> -1878.28553 -3675.96984 0.00000 -2556.06411 0.00000 DYNA PRESS> 0.00000 -548.91220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1148400 2296.80000 -3757.60280 2046.86055 -5804.46335 299.99333 DYNA PROP> 21.20500 -3735.69568 2105.38911 21.90712 823.36830 DYNA INTERN> 636.14315 951.31956 0.00000 379.26801 339.12542 DYNA EXTERN> -1878.28553 -3675.96984 0.00000 -2556.06411 0.00000 DYNA PRESS> 0.00000 -548.91220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148400 UPDECI: Nonbond update at step 1148420 UPDECI: Nonbond update at step 1148440 UPDECI: Nonbond update at step 1148460 UPDECI: Nonbond update at step 1148480 DYNA> 1148500 2297.00000 -3756.54175 2046.63161 -5803.17335 299.95977 DYNA PROP> 21.50916 -3738.12872 2106.26823 18.41303 2414.84185 DYNA INTERN> 681.06758 945.98272 0.00000 359.69811 322.57011 DYNA EXTERN> -1856.41205 -3703.78646 0.00000 -2552.29336 0.00000 DYNA PRESS> 0.00000 -1609.89457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148500 UPDECI: Nonbond update at step 1148520 UPDECI: Nonbond update at step 1148540 UPDECI: Nonbond update at step 1148560 UPDECI: Nonbond update at step 1148580 DYNA> 1148600 2297.20000 -3757.87578 2056.71637 -5814.59215 301.43782 DYNA PROP> 21.02396 -3738.13179 2115.15618 19.74399 2149.63876 DYNA INTERN> 650.37583 932.38965 0.00000 360.44059 308.00791 DYNA EXTERN> -1849.74234 -3656.58826 0.00000 -2559.47554 0.00000 DYNA PRESS> 0.00000 -1433.09251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1148600 2297.20000 -3757.87578 2056.71637 -5814.59215 301.43782 DYNA PROP> 21.02396 -3743.32562 2115.15618 14.55016 2149.63876 DYNA INTERN> 650.37583 932.38965 0.00000 360.44059 308.00791 DYNA EXTERN> -1849.74234 -3656.58826 0.00000 -2559.47554 0.00000 DYNA PRESS> 0.00000 -1433.09251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148600 UPDECI: Nonbond update at step 1148620 UPDECI: Nonbond update at step 1148640 UPDECI: Nonbond update at step 1148660 UPDECI: Nonbond update at step 1148680 DYNA> 1148700 2297.40000 -3758.73000 2014.56157 -5773.29157 295.25950 DYNA PROP> 20.92425 -3738.91465 2072.49029 19.81536 3163.96826 DYNA INTERN> 665.64503 987.73543 0.00000 386.93903 323.43664 DYNA EXTERN> -1867.82933 -3709.10009 0.00000 -2560.11829 0.00000 DYNA PRESS> 0.00000 -2109.31217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148700 UPDECI: Nonbond update at step 1148720 UPDECI: Nonbond update at step 1148740 UPDECI: Nonbond update at step 1148760 UPDECI: Nonbond update at step 1148780 DYNA> 1148800 2297.60000 -3758.50491 2031.68732 -5790.19223 297.76950 DYNA PROP> 21.15191 -3739.00817 2090.06963 19.49674 2737.78192 DYNA INTERN> 673.74953 965.93303 0.00000 382.77736 289.13782 DYNA EXTERN> -1864.72645 -3674.72657 0.00000 -2562.33696 0.00000 DYNA PRESS> 0.00000 -1825.18795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1148800 2297.60000 -3758.50491 2031.68732 -5790.19223 297.76950 DYNA PROP> 21.15191 -3735.32484 2090.06963 23.18006 2737.78192 DYNA INTERN> 673.74953 965.93303 0.00000 382.77736 289.13782 DYNA EXTERN> -1864.72645 -3674.72657 0.00000 -2562.33696 0.00000 DYNA PRESS> 0.00000 -1825.18795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148800 UPDECI: Nonbond update at step 1148820 UPDECI: Nonbond update at step 1148840 UPDECI: Nonbond update at step 1148860 UPDECI: Nonbond update at step 1148880 DYNA> 1148900 2297.80000 -3758.12251 2014.86419 -5772.98670 295.30385 DYNA PROP> 21.44041 -3739.11469 2074.18175 19.00783 3012.62061 DYNA INTERN> 687.60788 952.25872 0.00000 368.35416 314.34763 DYNA EXTERN> -1851.35258 -3683.04833 0.00000 -2561.15417 0.00000 DYNA PRESS> 0.00000 -2008.41374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1148900 UPDECI: Nonbond update at step 1148920 UPDECI: Nonbond update at step 1148940 UPDECI: Nonbond update at step 1148960 UPDECI: Nonbond update at step 1148980 DYNA> 1149000 2298.00000 -3759.53935 2051.75450 -5811.29385 300.71060 DYNA PROP> 20.99677 -3739.12540 2109.60254 20.41395 2082.06308 DYNA INTERN> 642.36551 974.10689 0.00000 376.31052 285.16656 DYNA EXTERN> -1860.34940 -3662.69442 0.00000 -2566.19951 0.00000 DYNA PRESS> 0.00000 -1388.04205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2298.00000 -3758.46113 2043.29219 -5801.75332 299.47034 AVER PROP> 21.20402 -3738.97871 2101.73036 19.48242 2043.45114 AVER INTERN> 661.90353 947.36282 0.00000 375.14762 302.42963 AVER EXTERN> -1841.36205 -3687.68076 0.00000 -2559.55411 0.00000 AVER PRESS> 0.00000 -1362.30076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2298.00000 1.19209 23.09101 23.72465 3.38428 FLUC PROP> 0.21785 0.66318 22.49538 1.09200 686.71877 FLUC INTERN> 17.48707 20.23252 0.00000 12.36589 11.74043 FLUC EXTERN> 19.15102 17.92112 0.00000 6.01792 0.00000 FLUC PRESS> 0.00000 457.81252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.38014037E-04 9.38014037E-04 E AT STEP 0 : -3739.4482 -3739.4482 CORR. COEFFICIENT : 0.40830863 0.40830863 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1149000 2298.00000 -3759.53935 2051.75450 -5811.29385 300.71060 DYNA PROP> 20.99677 -3737.91805 2109.60254 21.62131 2082.06308 DYNA INTERN> 642.36551 974.10689 0.00000 376.31052 285.16656 DYNA EXTERN> -1860.34940 -3662.69442 0.00000 -2566.19951 0.00000 DYNA PRESS> 0.00000 -1388.04205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149000 UPDECI: Nonbond update at step 1149020 UPDECI: Nonbond update at step 1149040 UPDECI: Nonbond update at step 1149060 UPDECI: Nonbond update at step 1149080 DYNA> 1149100 2298.20000 -3760.41450 2068.72671 -5829.14121 303.19809 DYNA PROP> 21.03489 -3739.48241 2125.75772 20.93208 3065.16614 DYNA INTERN> 650.06916 924.02321 0.00000 388.85548 305.65010 DYNA EXTERN> -1868.00127 -3652.88630 0.00000 -2576.85158 0.00000 DYNA PRESS> 0.00000 -2043.44409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149100 UPDECI: Nonbond update at step 1149120 UPDECI: Nonbond update at step 1149140 UPDECI: Nonbond update at step 1149160 UPDECI: Nonbond update at step 1149180 DYNA> 1149200 2298.40000 -3759.32975 2031.75558 -5791.08534 297.77950 DYNA PROP> 21.07261 -3738.84484 2089.66723 20.48492 1666.38590 DYNA INTERN> 635.33141 963.13223 0.00000 401.88580 311.84201 DYNA EXTERN> -1845.00885 -3699.35463 0.00000 -2558.91331 0.00000 DYNA PRESS> 0.00000 -1110.92394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1149200 2298.40000 -3759.32975 2031.75558 -5791.08534 297.77950 DYNA PROP> 21.07261 -3738.15303 2089.66723 21.17673 1666.38590 DYNA INTERN> 635.33141 963.13223 0.00000 401.88580 311.84201 DYNA EXTERN> -1845.00885 -3699.35463 0.00000 -2558.91331 0.00000 DYNA PRESS> 0.00000 -1110.92394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149200 UPDECI: Nonbond update at step 1149220 UPDECI: Nonbond update at step 1149240 UPDECI: Nonbond update at step 1149260 UPDECI: Nonbond update at step 1149280 DYNA> 1149300 2298.60000 -3758.58631 2060.20942 -5818.79573 301.94977 DYNA PROP> 21.12477 -3738.20512 2118.01956 20.38119 3694.24770 DYNA INTERN> 668.57110 920.60780 0.00000 375.82420 318.83071 DYNA EXTERN> -1817.33736 -3734.63196 0.00000 -2550.66022 0.00000 DYNA PRESS> 0.00000 -2462.83180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149300 UPDECI: Nonbond update at step 1149320 UPDECI: Nonbond update at step 1149340 UPDECI: Nonbond update at step 1149360 UPDECI: Nonbond update at step 1149380 DYNA> 1149400 2298.80000 -3757.29799 2042.19923 -5799.49723 299.31015 DYNA PROP> 21.46545 -3738.61026 2101.86682 18.68773 991.21239 DYNA INTERN> 688.33401 931.57263 0.00000 375.49820 307.90875 DYNA EXTERN> -1835.82544 -3721.41660 0.00000 -2545.56878 0.00000 DYNA PRESS> 0.00000 -660.80826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1149400 2298.80000 -3757.29799 2042.19923 -5799.49723 299.31015 DYNA PROP> 21.46545 -3732.57995 2101.86682 24.71805 991.21239 DYNA INTERN> 688.33401 931.57263 0.00000 375.49820 307.90875 DYNA EXTERN> -1835.82544 -3721.41660 0.00000 -2545.56878 0.00000 DYNA PRESS> 0.00000 -660.80826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149400 UPDECI: Nonbond update at step 1149420 UPDECI: Nonbond update at step 1149440 UPDECI: Nonbond update at step 1149460 UPDECI: Nonbond update at step 1149480 DYNA> 1149500 2299.00000 -3759.98522 2076.14267 -5836.12789 304.28499 DYNA PROP> 21.02118 -3739.23564 2134.43822 20.74957 2214.17250 DYNA INTERN> 630.17563 959.35677 0.00000 382.34815 325.27912 DYNA EXTERN> -1875.24422 -3692.34794 0.00000 -2565.69539 0.00000 DYNA PRESS> 0.00000 -1476.11500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149500 UPDECI: Nonbond update at step 1149520 UPDECI: Nonbond update at step 1149540 UPDECI: Nonbond update at step 1149560 UPDECI: Nonbond update at step 1149580 DYNA> 1149600 2299.20000 -3757.33543 2034.65030 -5791.98573 298.20376 DYNA PROP> 21.65488 -3739.51987 2095.46454 17.81557 2416.60955 DYNA INTERN> 695.75169 931.57574 0.00000 366.75579 279.84149 DYNA EXTERN> -1807.23902 -3685.51094 0.00000 -2573.16047 0.00000 DYNA PRESS> 0.00000 -1611.07303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1149600 2299.20000 -3757.33543 2034.65030 -5791.98573 298.20376 DYNA PROP> 21.65488 -3738.10403 2095.46454 19.23140 2416.60955 DYNA INTERN> 695.75169 931.57574 0.00000 366.75579 279.84149 DYNA EXTERN> -1807.23902 -3685.51094 0.00000 -2573.16047 0.00000 DYNA PRESS> 0.00000 -1611.07303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149600 UPDECI: Nonbond update at step 1149620 UPDECI: Nonbond update at step 1149640 UPDECI: Nonbond update at step 1149660 UPDECI: Nonbond update at step 1149680 DYNA> 1149700 2299.40000 -3756.62588 2027.91181 -5784.53769 297.21615 DYNA PROP> 21.51174 -3738.77600 2088.01325 17.84988 1475.01874 DYNA INTERN> 667.91323 937.01140 0.00000 387.09966 286.80441 DYNA EXTERN> -1832.09241 -3657.48253 0.00000 -2573.79144 0.00000 DYNA PRESS> 0.00000 -983.34583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149700 UPDECI: Nonbond update at step 1149720 UPDECI: Nonbond update at step 1149740 UPDECI: Nonbond update at step 1149760 UPDECI: Nonbond update at step 1149780 DYNA> 1149800 2299.60000 -3756.15354 2033.65288 -5789.80643 298.05757 DYNA PROP> 21.33818 -3737.23419 2093.38160 18.91936 3133.59801 DYNA INTERN> 671.26931 965.46128 0.00000 367.76584 288.87671 DYNA EXTERN> -1813.19450 -3694.15297 0.00000 -2575.83209 0.00000 DYNA PRESS> 0.00000 -2089.06534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1149800 2299.60000 -3756.15354 2033.65288 -5789.80643 298.05757 DYNA PROP> 21.33818 -3733.27579 2093.38160 22.87776 3133.59801 DYNA INTERN> 671.26931 965.46128 0.00000 367.76584 288.87671 DYNA EXTERN> -1813.19450 -3694.15297 0.00000 -2575.83209 0.00000 DYNA PRESS> 0.00000 -2089.06534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149800 UPDECI: Nonbond update at step 1149820 UPDECI: Nonbond update at step 1149840 UPDECI: Nonbond update at step 1149860 UPDECI: Nonbond update at step 1149880 DYNA> 1149900 2299.80000 -3758.32020 2054.69015 -5813.01035 301.14085 DYNA PROP> 20.98690 -3736.26225 2111.75179 22.05795 2507.20172 DYNA INTERN> 662.00728 937.21427 0.00000 376.85404 295.96823 DYNA EXTERN> -1833.51223 -3676.01241 0.00000 -2575.52953 0.00000 DYNA PRESS> 0.00000 -1671.46781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1149900 UPDECI: Nonbond update at step 1149920 UPDECI: Nonbond update at step 1149940 UPDECI: Nonbond update at step 1149960 UPDECI: Nonbond update at step 1149980 DYNA> 1150000 2300.00000 -3756.77840 2073.80424 -5830.58265 303.94226 DYNA PROP> 21.25990 -3736.01268 2131.93763 20.76572 1015.28685 DYNA INTERN> 646.79495 921.09417 0.00000 375.32068 291.86316 DYNA EXTERN> -1820.42889 -3669.83335 0.00000 -2575.39337 0.00000 DYNA PRESS> 0.00000 -676.85790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2300.00000 -3757.93363 2049.93502 -5807.86865 300.44393 AVER PROP> 21.29302 -3738.32551 2108.76081 19.60812 2111.14005 AVER INTERN> 666.98035 939.99157 0.00000 379.34465 297.96835 AVER EXTERN> -1834.39776 -3692.07616 0.00000 -2565.67966 0.00000 AVER PRESS> 0.00000 -1407.42670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2300.00000 1.46543 25.78927 26.47085 3.77974 FLUC PROP> 0.21281 1.05759 25.17912 1.14312 900.04162 FLUC INTERN> 17.17912 21.41527 0.00000 15.37632 12.10323 FLUC EXTERN> 24.19373 19.56509 0.00000 9.90213 0.00000 FLUC PRESS> 0.00000 600.02775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.89382902E-03 2.89382902E-03 E AT STEP 0 : -3739.7739 -3739.7739 CORR. COEFFICIENT : 0.78988727 0.78988727 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1150000 2300.00000 -3756.77840 2073.80424 -5830.58265 303.94226 DYNA PROP> 21.25990 -3733.43652 2131.93763 23.34188 1015.28685 DYNA INTERN> 646.79495 921.09417 0.00000 375.32068 291.86316 DYNA EXTERN> -1820.42889 -3669.83335 0.00000 -2575.39337 0.00000 DYNA PRESS> 0.00000 -676.85790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150000 UPDECI: Nonbond update at step 1150020 UPDECI: Nonbond update at step 1150040 UPDECI: Nonbond update at step 1150060 UPDECI: Nonbond update at step 1150080 DYNA> 1150100 2300.20000 -3755.54168 2047.03341 -5802.57509 300.01866 DYNA PROP> 21.44588 -3735.64694 2105.78055 19.89474 2880.02388 DYNA INTERN> 680.58019 916.28008 0.00000 377.79820 306.68368 DYNA EXTERN> -1843.15617 -3671.51364 0.00000 -2569.24743 0.00000 DYNA PRESS> 0.00000 -1920.01592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150100 UPDECI: Nonbond update at step 1150120 UPDECI: Nonbond update at step 1150140 UPDECI: Nonbond update at step 1150160 UPDECI: Nonbond update at step 1150180 DYNA> 1150200 2300.40000 -3755.27756 2062.41367 -5817.69123 302.27283 DYNA PROP> 21.09731 -3734.92175 2121.14386 20.35581 980.42463 DYNA INTERN> 632.29232 978.56269 0.00000 379.21666 271.49433 DYNA EXTERN> -1830.37438 -3694.47409 0.00000 -2554.40874 0.00000 DYNA PRESS> 0.00000 -653.61642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1150200 2300.40000 -3755.27756 2062.41367 -5817.69123 302.27283 DYNA PROP> 21.09731 -3727.42995 2121.14386 27.84761 980.42463 DYNA INTERN> 632.29232 978.56269 0.00000 379.21666 271.49433 DYNA EXTERN> -1830.37438 -3694.47409 0.00000 -2554.40874 0.00000 DYNA PRESS> 0.00000 -653.61642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150200 UPDECI: Nonbond update at step 1150220 UPDECI: Nonbond update at step 1150240 UPDECI: Nonbond update at step 1150260 UPDECI: Nonbond update at step 1150280 DYNA> 1150300 2300.60000 -3754.23594 2003.95170 -5758.18763 293.70449 DYNA PROP> 21.40246 -3735.29803 2063.80617 18.93790 1497.75443 DYNA INTERN> 672.00433 957.38820 0.00000 366.22198 306.26176 DYNA EXTERN> -1801.85263 -3701.46824 0.00000 -2556.74303 0.00000 DYNA PRESS> 0.00000 -998.50296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150300 UPDECI: Nonbond update at step 1150320 UPDECI: Nonbond update at step 1150340 UPDECI: Nonbond update at step 1150360 UPDECI: Nonbond update at step 1150380 DYNA> 1150400 2300.80000 -3754.54703 2002.74131 -5757.28834 293.52709 DYNA PROP> 21.67126 -3736.05973 2063.02425 18.48729 2210.51466 DYNA INTERN> 687.28278 963.69070 0.00000 365.28753 297.96895 DYNA EXTERN> -1837.33577 -3681.89211 0.00000 -2552.29041 0.00000 DYNA PRESS> 0.00000 -1473.67644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1150400 2300.80000 -3754.54703 2002.74131 -5757.28834 293.52709 DYNA PROP> 21.67126 -3732.27724 2063.02425 22.26979 2210.51466 DYNA INTERN> 687.28278 963.69070 0.00000 365.28753 297.96895 DYNA EXTERN> -1837.33577 -3681.89211 0.00000 -2552.29041 0.00000 DYNA PRESS> 0.00000 -1473.67644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150400 UPDECI: Nonbond update at step 1150420 UPDECI: Nonbond update at step 1150440 UPDECI: Nonbond update at step 1150460 UPDECI: Nonbond update at step 1150480 DYNA> 1150500 2301.00000 -3754.25144 1974.79218 -5729.04362 289.43079 DYNA PROP> 21.62004 -3737.25564 2036.35068 16.99580 2219.82253 DYNA INTERN> 706.36077 999.40897 0.00000 373.62155 303.93096 DYNA EXTERN> -1835.86101 -3706.19819 0.00000 -2570.30667 0.00000 DYNA PRESS> 0.00000 -1479.88169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150500 UPDECI: Nonbond update at step 1150520 UPDECI: Nonbond update at step 1150540 UPDECI: Nonbond update at step 1150560 UPDECI: Nonbond update at step 1150580 DYNA> 1150600 2301.20000 -3756.21952 2031.80846 -5788.02798 297.78725 DYNA PROP> 21.30987 -3737.02098 2090.84027 19.19854 665.19225 DYNA INTERN> 662.21041 957.80388 0.00000 363.87409 298.62551 DYNA EXTERN> -1795.73250 -3696.78969 0.00000 -2578.01969 0.00000 DYNA PRESS> 0.00000 -443.46150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1150600 2301.20000 -3756.21952 2031.80846 -5788.02798 297.78725 DYNA PROP> 21.30987 -3734.31542 2090.84027 21.90410 665.19225 DYNA INTERN> 662.21041 957.80388 0.00000 363.87409 298.62551 DYNA EXTERN> -1795.73250 -3696.78969 0.00000 -2578.01969 0.00000 DYNA PRESS> 0.00000 -443.46150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150600 UPDECI: Nonbond update at step 1150620 UPDECI: Nonbond update at step 1150640 UPDECI: Nonbond update at step 1150660 UPDECI: Nonbond update at step 1150680 DYNA> 1150700 2301.40000 -3756.02815 2038.34407 -5794.37222 298.74513 DYNA PROP> 21.56830 -3737.63944 2097.91326 18.38870 1568.82867 DYNA INTERN> 668.92656 944.22831 0.00000 339.45411 301.55630 DYNA EXTERN> -1804.27431 -3657.13145 0.00000 -2587.13173 0.00000 DYNA PRESS> 0.00000 -1045.88578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150700 UPDECI: Nonbond update at step 1150720 UPDECI: Nonbond update at step 1150740 UPDECI: Nonbond update at step 1150760 UPDECI: Nonbond update at step 1150780 DYNA> 1150800 2301.60000 -3758.36964 2053.72530 -5812.09494 300.99944 DYNA PROP> 21.11919 -3737.23721 2111.50800 21.13243 2088.60742 DYNA INTERN> 651.49795 945.13720 0.00000 345.36604 317.41109 DYNA EXTERN> -1808.42343 -3671.52051 0.00000 -2591.56327 0.00000 DYNA PRESS> 0.00000 -1392.40494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1150800 2301.60000 -3758.36964 2053.72530 -5812.09494 300.99944 DYNA PROP> 21.11919 -3740.54779 2111.50800 17.82184 2088.60742 DYNA INTERN> 651.49795 945.13720 0.00000 345.36604 317.41109 DYNA EXTERN> -1808.42343 -3671.52051 0.00000 -2591.56327 0.00000 DYNA PRESS> 0.00000 -1392.40494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150800 UPDECI: Nonbond update at step 1150820 UPDECI: Nonbond update at step 1150840 UPDECI: Nonbond update at step 1150860 UPDECI: Nonbond update at step 1150880 DYNA> 1150900 2301.80000 -3758.53812 2039.37297 -5797.91110 298.89593 DYNA PROP> 21.24274 -3737.84410 2097.37531 20.69402 3630.90789 DYNA INTERN> 661.43759 935.96722 0.00000 372.93081 300.55011 DYNA EXTERN> -1842.70434 -3631.91707 0.00000 -2594.17541 0.00000 DYNA PRESS> 0.00000 -2420.60526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1150900 UPDECI: Nonbond update at step 1150920 UPDECI: Nonbond update at step 1150940 UPDECI: Nonbond update at step 1150960 UPDECI: Nonbond update at step 1150980 DYNA> 1151000 2302.00000 -3756.97614 2016.73616 -5773.71229 295.57821 DYNA PROP> 21.65218 -3738.15658 2076.66298 18.81956 -191.87897 DYNA INTERN> 691.59249 901.31159 0.00000 377.42025 294.04614 DYNA EXTERN> -1783.28929 -3686.74148 0.00000 -2568.05199 0.00000 DYNA PRESS> 0.00000 127.91931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2302.00000 -3756.30211 2043.95181 -5800.25392 299.56701 AVER PROP> 21.32197 -3736.63244 2102.96614 19.66967 2207.38462 AVER INTERN> 668.03416 939.76732 0.00000 366.34925 296.07376 AVER EXTERN> -1819.97551 -3676.69651 0.00000 -2573.80639 0.00000 AVER PRESS> 0.00000 -1471.58975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2302.00000 1.49636 25.25728 25.93239 3.70177 FLUC PROP> 0.21350 1.05484 24.61053 1.18138 851.57353 FLUC INTERN> 17.45065 20.27573 0.00000 13.77481 11.36923 FLUC EXTERN> 22.79881 22.28949 0.00000 14.51430 0.00000 FLUC PRESS> 0.00000 567.71568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.35635752E-03 -3.35635752E-03 E AT STEP 0 : -3734.9526 -3734.9526 CORR. COEFFICIENT : -0.91852050 -0.91852050 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1151000 2302.00000 -3756.97614 2016.73616 -5773.71229 295.57821 DYNA PROP> 21.65218 -3736.76400 2076.66298 20.21213 -191.87897 DYNA INTERN> 691.59249 901.31159 0.00000 377.42025 294.04614 DYNA EXTERN> -1783.28929 -3686.74148 0.00000 -2568.05199 0.00000 DYNA PRESS> 0.00000 127.91931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151000 UPDECI: Nonbond update at step 1151020 UPDECI: Nonbond update at step 1151040 UPDECI: Nonbond update at step 1151060 UPDECI: Nonbond update at step 1151080 DYNA> 1151100 2302.20000 -3756.89912 2003.23685 -5760.13597 293.59972 DYNA PROP> 21.22921 -3736.32501 2061.56845 20.57411 2704.48472 DYNA INTERN> 680.42933 930.57353 0.00000 381.43883 329.23006 DYNA EXTERN> -1828.22804 -3693.68736 0.00000 -2559.89230 0.00000 DYNA PRESS> 0.00000 -1802.98981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151100 UPDECI: Nonbond update at step 1151120 UPDECI: Nonbond update at step 1151140 UPDECI: Nonbond update at step 1151160 UPDECI: Nonbond update at step 1151180 DYNA> 1151200 2302.40000 -3756.33192 2056.09453 -5812.42644 301.34668 DYNA PROP> 21.13493 -3736.77583 2115.22072 19.55609 2642.67419 DYNA INTERN> 658.05580 952.12169 0.00000 368.56717 288.01073 DYNA EXTERN> -1821.89673 -3693.59168 0.00000 -2563.69343 0.00000 DYNA PRESS> 0.00000 -1761.78279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1151200 2302.40000 -3756.33192 2056.09453 -5812.42644 301.34668 DYNA PROP> 21.13493 -3740.99121 2115.22072 15.34070 2642.67419 DYNA INTERN> 658.05580 952.12169 0.00000 368.56717 288.01073 DYNA EXTERN> -1821.89673 -3693.59168 0.00000 -2563.69343 0.00000 DYNA PRESS> 0.00000 -1761.78279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151200 UPDECI: Nonbond update at step 1151220 UPDECI: Nonbond update at step 1151240 UPDECI: Nonbond update at step 1151260 UPDECI: Nonbond update at step 1151280 DYNA> 1151300 2302.60000 -3755.72394 2057.56995 -5813.29389 301.56292 DYNA PROP> 21.38942 -3736.53547 2116.54435 19.18847 1314.67160 DYNA INTERN> 652.52747 931.14548 0.00000 383.66830 332.87573 DYNA EXTERN> -1825.44687 -3730.36357 0.00000 -2557.70043 0.00000 DYNA PRESS> 0.00000 -876.44773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151300 UPDECI: Nonbond update at step 1151320 UPDECI: Nonbond update at step 1151340 UPDECI: Nonbond update at step 1151360 UPDECI: Nonbond update at step 1151380 DYNA> 1151400 2302.80000 -3755.70853 2071.82662 -5827.53515 303.65242 DYNA PROP> 21.60785 -3736.92099 2131.09926 18.78754 645.41199 DYNA INTERN> 677.62846 937.76767 0.00000 381.38502 284.28199 DYNA EXTERN> -1820.01032 -3720.86589 0.00000 -2567.72207 0.00000 DYNA PRESS> 0.00000 -430.27466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1151400 2302.80000 -3755.70853 2071.82662 -5827.53515 303.65242 DYNA PROP> 21.60785 -3739.01048 2131.09926 16.69805 645.41199 DYNA INTERN> 677.62846 937.76767 0.00000 381.38502 284.28199 DYNA EXTERN> -1820.01032 -3720.86589 0.00000 -2567.72207 0.00000 DYNA PRESS> 0.00000 -430.27466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151400 UPDECI: Nonbond update at step 1151420 UPDECI: Nonbond update at step 1151440 UPDECI: Nonbond update at step 1151460 UPDECI: Nonbond update at step 1151480 DYNA> 1151500 2303.00000 -3756.89660 2042.00519 -5798.90179 299.28171 DYNA PROP> 21.29933 -3736.83413 2100.72644 20.06247 2655.55190 DYNA INTERN> 656.24371 954.47849 0.00000 366.89029 318.18040 DYNA EXTERN> -1830.04620 -3691.22767 0.00000 -2573.42080 0.00000 DYNA PRESS> 0.00000 -1770.36793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151500 UPDECI: Nonbond update at step 1151520 UPDECI: Nonbond update at step 1151540 UPDECI: Nonbond update at step 1151560 UPDECI: Nonbond update at step 1151580 DYNA> 1151600 2303.20000 -3755.69064 2025.10240 -5780.79303 296.80439 DYNA PROP> 21.47496 -3736.78665 2084.99131 18.90399 2886.00598 DYNA INTERN> 684.15667 928.97828 0.00000 389.92795 307.97067 DYNA EXTERN> -1847.79803 -3672.23530 0.00000 -2571.79327 0.00000 DYNA PRESS> 0.00000 -1924.00399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1151600 2303.20000 -3755.69064 2025.10240 -5780.79303 296.80439 DYNA PROP> 21.47496 -3731.01135 2084.99131 24.67929 2886.00598 DYNA INTERN> 684.15667 928.97828 0.00000 389.92795 307.97067 DYNA EXTERN> -1847.79803 -3672.23530 0.00000 -2571.79327 0.00000 DYNA PRESS> 0.00000 -1924.00399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151600 UPDECI: Nonbond update at step 1151620 UPDECI: Nonbond update at step 1151640 UPDECI: Nonbond update at step 1151660 UPDECI: Nonbond update at step 1151680 DYNA> 1151700 2303.40000 -3755.87305 2021.50155 -5777.37461 296.27664 DYNA PROP> 21.58308 -3736.47214 2081.40409 19.40091 2027.70790 DYNA INTERN> 670.58385 955.77003 0.00000 384.25935 279.81173 DYNA EXTERN> -1817.15928 -3676.81681 0.00000 -2573.82347 0.00000 DYNA PRESS> 0.00000 -1351.80526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151700 UPDECI: Nonbond update at step 1151720 UPDECI: Nonbond update at step 1151740 UPDECI: Nonbond update at step 1151760 UPDECI: Nonbond update at step 1151780 DYNA> 1151800 2303.60000 -3756.90648 2036.29253 -5793.19901 298.44445 DYNA PROP> 21.43159 -3736.23435 2095.43395 20.67213 2944.47421 DYNA INTERN> 655.20897 941.83895 0.00000 402.45642 290.46590 DYNA EXTERN> -1816.44670 -3695.42969 0.00000 -2571.29286 0.00000 DYNA PRESS> 0.00000 -1962.98281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1151800 2303.60000 -3756.90648 2036.29253 -5793.19901 298.44445 DYNA PROP> 21.43159 -3742.13944 2095.43395 14.76704 2944.47421 DYNA INTERN> 655.20897 941.83895 0.00000 402.45642 290.46590 DYNA EXTERN> -1816.44670 -3695.42969 0.00000 -2571.29286 0.00000 DYNA PRESS> 0.00000 -1962.98281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151800 UPDECI: Nonbond update at step 1151820 UPDECI: Nonbond update at step 1151840 UPDECI: Nonbond update at step 1151860 UPDECI: Nonbond update at step 1151880 DYNA> 1151900 2303.80000 -3755.88714 2053.14929 -5809.03643 300.91502 DYNA PROP> 21.58908 -3735.67849 2112.97593 20.20865 1847.88949 DYNA INTERN> 685.83012 923.52566 0.00000 371.99738 284.26845 DYNA EXTERN> -1801.02688 -3722.62043 0.00000 -2551.01073 0.00000 DYNA PRESS> 0.00000 -1231.92632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1151900 UPDECI: Nonbond update at step 1151920 UPDECI: Nonbond update at step 1151940 UPDECI: Nonbond update at step 1151960 UPDECI: Nonbond update at step 1151980 DYNA> 1152000 2304.00000 -3754.49553 2038.32400 -5792.81953 298.74219 DYNA PROP> 21.58364 -3734.51018 2097.87588 19.98535 3237.98817 DYNA INTERN> 678.12959 942.48433 0.00000 402.42034 289.06004 DYNA EXTERN> -1850.25233 -3697.25729 0.00000 -2557.40421 0.00000 DYNA PRESS> 0.00000 -2158.65878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2304.00000 -3756.18408 2045.11168 -5801.29576 299.73701 AVER PROP> 21.40584 -3736.43655 2104.36161 19.74753 2046.76130 AVER INTERN> 669.61620 938.93031 0.00000 383.09639 296.61403 AVER EXTERN> -1824.20601 -3700.28533 0.00000 -2565.06135 0.00000 AVER PRESS> 0.00000 -1364.50753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2304.00000 1.27042 24.02609 24.67005 3.52133 FLUC PROP> 0.23526 0.76799 23.33989 1.17700 705.92556 FLUC INTERN> 17.20080 23.13904 0.00000 14.62169 13.09183 FLUC EXTERN> 13.45689 17.19627 0.00000 9.22999 0.00000 FLUC PRESS> 0.00000 470.61704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.95187841E-03 1.95187841E-03 E AT STEP 0 : -3737.4135 -3737.4135 CORR. COEFFICIENT : 0.73367797 0.73367797 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1152000 2304.00000 -3754.49553 2038.32400 -5792.81953 298.74219 DYNA PROP> 21.58364 -3739.64024 2097.87588 14.85529 3237.98817 DYNA INTERN> 678.12959 942.48433 0.00000 402.42034 289.06004 DYNA EXTERN> -1850.25233 -3697.25729 0.00000 -2557.40421 0.00000 DYNA PRESS> 0.00000 -2158.65878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152000 UPDECI: Nonbond update at step 1152020 UPDECI: Nonbond update at step 1152040 UPDECI: Nonbond update at step 1152060 UPDECI: Nonbond update at step 1152080 DYNA> 1152100 2304.20000 -3756.22063 2059.98047 -5816.20110 301.91622 DYNA PROP> 21.36349 -3734.77080 2118.02533 21.44982 2170.09038 DYNA INTERN> 671.22041 929.29593 0.00000 367.25145 298.86079 DYNA EXTERN> -1809.30440 -3706.20285 0.00000 -2567.32242 0.00000 DYNA PRESS> 0.00000 -1446.72692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152100 UPDECI: Nonbond update at step 1152120 UPDECI: Nonbond update at step 1152140 UPDECI: Nonbond update at step 1152160 UPDECI: Nonbond update at step 1152180 DYNA> 1152200 2304.40000 -3755.71438 2081.36771 -5837.08209 305.05079 DYNA PROP> 21.15514 -3734.98054 2139.89706 20.73384 2191.50939 DYNA INTERN> 670.71687 915.20990 0.00000 393.62573 300.31301 DYNA EXTERN> -1838.19672 -3701.95613 0.00000 -2576.79475 0.00000 DYNA PRESS> 0.00000 -1461.00626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1152200 2304.40000 -3755.71438 2081.36771 -5837.08209 305.05079 DYNA PROP> 21.15514 -3741.50597 2139.89706 14.20842 2191.50939 DYNA INTERN> 670.71687 915.20990 0.00000 393.62573 300.31301 DYNA EXTERN> -1838.19672 -3701.95613 0.00000 -2576.79475 0.00000 DYNA PRESS> 0.00000 -1461.00626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152200 UPDECI: Nonbond update at step 1152220 UPDECI: Nonbond update at step 1152240 UPDECI: Nonbond update at step 1152260 UPDECI: Nonbond update at step 1152280 DYNA> 1152300 2304.60000 -3755.16117 2079.89219 -5835.05336 304.83453 DYNA PROP> 21.36363 -3734.71822 2139.40874 20.44295 2273.90130 DYNA INTERN> 659.70691 928.14445 0.00000 354.42789 288.04407 DYNA EXTERN> -1801.91992 -3698.55794 0.00000 -2564.89883 0.00000 DYNA PRESS> 0.00000 -1515.93420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152300 UPDECI: Nonbond update at step 1152320 UPDECI: Nonbond update at step 1152340 UPDECI: Nonbond update at step 1152360 UPDECI: Nonbond update at step 1152380 DYNA> 1152400 2304.80000 -3753.70692 2049.66874 -5803.37566 300.40490 DYNA PROP> 21.73796 -3734.52949 2110.14284 19.17743 2072.46339 DYNA INTERN> 680.64496 888.09078 0.00000 388.44285 324.70018 DYNA EXTERN> -1856.40084 -3664.28958 0.00000 -2564.56401 0.00000 DYNA PRESS> 0.00000 -1381.64226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1152400 2304.80000 -3753.70692 2049.66874 -5803.37566 300.40490 DYNA PROP> 21.73796 -3737.81399 2110.14284 15.89293 2072.46339 DYNA INTERN> 680.64496 888.09078 0.00000 388.44285 324.70018 DYNA EXTERN> -1856.40084 -3664.28958 0.00000 -2564.56401 0.00000 DYNA PRESS> 0.00000 -1381.64226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152400 UPDECI: Nonbond update at step 1152420 UPDECI: Nonbond update at step 1152440 UPDECI: Nonbond update at step 1152460 UPDECI: Nonbond update at step 1152480 DYNA> 1152500 2305.00000 -3754.91517 2054.16801 -5809.08317 301.06433 DYNA PROP> 21.43005 -3735.12325 2113.74507 19.79191 2338.31705 DYNA INTERN> 689.40309 925.50565 0.00000 343.39147 310.82045 DYNA EXTERN> -1853.19890 -3661.98673 0.00000 -2563.01819 0.00000 DYNA PRESS> 0.00000 -1558.87803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152500 UPDECI: Nonbond update at step 1152520 UPDECI: Nonbond update at step 1152540 UPDECI: Nonbond update at step 1152560 UPDECI: Nonbond update at step 1152580 DYNA> 1152600 2305.20000 -3755.01638 2081.51181 -5836.52819 305.07191 DYNA PROP> 21.24975 -3734.87347 2140.05216 20.14291 1529.57494 DYNA INTERN> 682.09144 919.07461 0.00000 363.44685 307.68993 DYNA EXTERN> -1844.61756 -3718.58517 0.00000 -2545.62828 0.00000 DYNA PRESS> 0.00000 -1019.71663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1152600 2305.20000 -3755.01638 2081.51181 -5836.52819 305.07191 DYNA PROP> 21.24975 -3729.93492 2140.05216 25.08146 1529.57494 DYNA INTERN> 682.09144 919.07461 0.00000 363.44685 307.68993 DYNA EXTERN> -1844.61756 -3718.58517 0.00000 -2545.62828 0.00000 DYNA PRESS> 0.00000 -1019.71663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152600 UPDECI: Nonbond update at step 1152620 UPDECI: Nonbond update at step 1152640 UPDECI: Nonbond update at step 1152660 UPDECI: Nonbond update at step 1152680 DYNA> 1152700 2305.40000 -3755.40539 2044.64909 -5800.05448 299.66921 DYNA PROP> 21.16402 -3735.10972 2102.79137 20.29567 2293.09451 DYNA INTERN> 647.30066 939.16578 0.00000 382.21277 325.85724 DYNA EXTERN> -1826.42799 -3720.83916 0.00000 -2547.32378 0.00000 DYNA PRESS> 0.00000 -1528.72968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152700 UPDECI: Nonbond update at step 1152720 UPDECI: Nonbond update at step 1152740 UPDECI: Nonbond update at step 1152760 UPDECI: Nonbond update at step 1152780 DYNA> 1152800 2305.60000 -3754.71213 2051.05050 -5805.76263 300.60742 DYNA PROP> 21.19215 -3734.79169 2109.20115 19.92045 1390.75585 DYNA INTERN> 669.71823 940.37733 0.00000 376.84853 296.92271 DYNA EXTERN> -1810.93262 -3746.29082 0.00000 -2532.40599 0.00000 DYNA PRESS> 0.00000 -927.17057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1152800 2305.60000 -3754.71213 2051.05050 -5805.76263 300.60742 DYNA PROP> 21.19215 -3732.99436 2109.20115 21.71777 1390.75585 DYNA INTERN> 669.71823 940.37733 0.00000 376.84853 296.92271 DYNA EXTERN> -1810.93262 -3746.29082 0.00000 -2532.40599 0.00000 DYNA PRESS> 0.00000 -927.17057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152800 UPDECI: Nonbond update at step 1152820 UPDECI: Nonbond update at step 1152840 UPDECI: Nonbond update at step 1152860 UPDECI: Nonbond update at step 1152880 DYNA> 1152900 2305.80000 -3753.08086 2046.83452 -5799.91538 299.98951 DYNA PROP> 21.42066 -3734.96019 2106.60602 18.12067 2020.66982 DYNA INTERN> 634.98905 941.35663 0.00000 406.95432 342.04001 DYNA EXTERN> -1824.69736 -3745.73811 0.00000 -2554.81991 0.00000 DYNA PRESS> 0.00000 -1347.11321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1152900 UPDECI: Nonbond update at step 1152920 UPDECI: Nonbond update at step 1152940 UPDECI: Nonbond update at step 1152960 UPDECI: Nonbond update at step 1152980 DYNA> 1153000 2306.00000 -3754.04807 2049.79822 -5803.84629 300.42388 DYNA PROP> 21.51583 -3735.43833 2109.95950 18.60973 1009.37748 DYNA INTERN> 673.92487 935.89778 0.00000 374.03153 314.70498 DYNA EXTERN> -1829.75381 -3700.70915 0.00000 -2571.94248 0.00000 DYNA PRESS> 0.00000 -672.91832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2306.00000 -3754.59344 2050.33449 -5804.92792 300.50247 AVER PROP> 21.39799 -3734.86244 2109.51633 19.73100 2040.88645 AVER INTERN> 673.44077 934.72387 0.00000 377.75991 305.60044 AVER EXTERN> -1826.31461 -3711.57953 0.00000 -2558.55877 0.00000 AVER PRESS> 0.00000 -1360.59097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2306.00000 1.10481 25.87516 26.53536 3.79233 FLUC PROP> 0.23488 0.32512 25.16108 1.17917 749.43297 FLUC INTERN> 17.20198 21.12323 0.00000 15.70411 12.64238 FLUC EXTERN> 16.98633 24.35014 0.00000 11.94666 0.00000 FLUC PRESS> 0.00000 499.62198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.59680326E-04 -2.59680326E-04 E AT STEP 0 : -3734.7325 -3734.7325 CORR. COEFFICIENT : -0.23056961 -0.23056961 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1153000 2306.00000 -3754.04807 2049.79822 -5803.84629 300.42388 DYNA PROP> 21.51583 -3726.78984 2109.95950 27.25823 1009.37748 DYNA INTERN> 673.92487 935.89778 0.00000 374.03153 314.70498 DYNA EXTERN> -1829.75381 -3700.70915 0.00000 -2571.94248 0.00000 DYNA PRESS> 0.00000 -672.91832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153000 UPDECI: Nonbond update at step 1153020 UPDECI: Nonbond update at step 1153040 UPDECI: Nonbond update at step 1153060 UPDECI: Nonbond update at step 1153080 DYNA> 1153100 2306.20000 -3757.35037 2106.98540 -5864.33577 308.80538 DYNA PROP> 21.32996 -3735.91466 2164.77613 21.43571 2959.32057 DYNA INTERN> 664.14426 895.68573 0.00000 378.99397 295.80099 DYNA EXTERN> -1816.40175 -3708.73640 0.00000 -2573.82257 0.00000 DYNA PRESS> 0.00000 -1972.88038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153100 UPDECI: Nonbond update at step 1153120 UPDECI: Nonbond update at step 1153140 UPDECI: Nonbond update at step 1153160 UPDECI: Nonbond update at step 1153180 DYNA> 1153200 2306.40000 -3754.38254 1999.14586 -5753.52840 293.00013 DYNA PROP> 21.79604 -3735.98370 2059.76513 18.39884 2114.47957 DYNA INTERN> 692.61817 981.22346 0.00000 371.49896 298.88237 DYNA EXTERN> -1802.26010 -3710.66812 0.00000 -2584.82316 0.00000 DYNA PRESS> 0.00000 -1409.65304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1153200 2306.40000 -3754.38254 1999.14586 -5753.52840 293.00013 DYNA PROP> 21.79604 -3737.38299 2059.76513 16.99955 2114.47957 DYNA INTERN> 692.61817 981.22346 0.00000 371.49896 298.88237 DYNA EXTERN> -1802.26010 -3710.66812 0.00000 -2584.82316 0.00000 DYNA PRESS> 0.00000 -1409.65304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153200 UPDECI: Nonbond update at step 1153220 UPDECI: Nonbond update at step 1153240 UPDECI: Nonbond update at step 1153260 UPDECI: Nonbond update at step 1153280 DYNA> 1153300 2306.60000 -3756.15043 2073.86255 -5830.01298 303.95081 DYNA PROP> 21.17386 -3734.58222 2130.91332 21.56820 1777.17997 DYNA INTERN> 652.05222 927.07188 0.00000 354.12459 299.09304 DYNA EXTERN> -1791.28769 -3699.84593 0.00000 -2571.22109 0.00000 DYNA PRESS> 0.00000 -1184.78664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153300 UPDECI: Nonbond update at step 1153320 UPDECI: Nonbond update at step 1153340 UPDECI: Nonbond update at step 1153360 UPDECI: Nonbond update at step 1153380 DYNA> 1153400 2306.80000 -3754.90541 2057.36415 -5812.26956 301.53276 DYNA PROP> 21.14794 -3734.88884 2114.90429 20.01657 1409.19625 DYNA INTERN> 678.16322 949.33644 0.00000 385.22428 292.61696 DYNA EXTERN> -1855.89739 -3699.32068 0.00000 -2562.39239 0.00000 DYNA PRESS> 0.00000 -939.46416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1153400 2306.80000 -3754.90541 2057.36415 -5812.26956 301.53276 DYNA PROP> 21.14794 -3733.09046 2114.90429 21.81495 1409.19625 DYNA INTERN> 678.16322 949.33644 0.00000 385.22428 292.61696 DYNA EXTERN> -1855.89739 -3699.32068 0.00000 -2562.39239 0.00000 DYNA PRESS> 0.00000 -939.46416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153400 UPDECI: Nonbond update at step 1153420 UPDECI: Nonbond update at step 1153440 UPDECI: Nonbond update at step 1153460 UPDECI: Nonbond update at step 1153480 DYNA> 1153500 2307.00000 -3755.11944 2077.93538 -5833.05482 304.54774 DYNA PROP> 21.12419 -3735.15007 2135.32987 19.96937 1660.85048 DYNA INTERN> 672.79640 946.85734 0.00000 354.63623 298.72214 DYNA EXTERN> -1825.13324 -3725.34216 0.00000 -2555.59153 0.00000 DYNA PRESS> 0.00000 -1107.23365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153500 UPDECI: Nonbond update at step 1153520 UPDECI: Nonbond update at step 1153540 UPDECI: Nonbond update at step 1153560 UPDECI: Nonbond update at step 1153580 DYNA> 1153600 2307.20000 -3751.21089 2028.61350 -5779.82439 297.31899 DYNA PROP> 21.44661 -3734.28301 2088.90695 16.92789 3178.46158 DYNA INTERN> 710.63807 960.10562 0.00000 356.09399 316.23948 DYNA EXTERN> -1833.91646 -3737.13955 0.00000 -2551.84554 0.00000 DYNA PRESS> 0.00000 -2118.97438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99201 OLD TEMPERATURE - 297.3190 NEW TEMPERATURE - 292.5890 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608941E-02 -1.12755509E-02 54.839363 VELOCITY : -4.93445494E-14 -1.20829490E-14 1.12279490E-04 ANGULAR MOMENTUM : 3.2422189 -10.004251 -6.78760594E-09 KINETIC ENERGY : 1.78638434E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1153600 2307.20000 -3783.48376 1996.34063 -5779.82439 292.58899 DYNA PROP> 21.44661 -3763.38810 2056.62480 20.09566 3174.53938 DYNA INTERN> 710.63807 960.10562 0.00000 356.09399 316.23948 DYNA EXTERN> -1833.91646 -3737.13955 0.00000 -2551.84554 0.00000 DYNA PRESS> 0.00000 -2116.35959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153600 UPDECI: Nonbond update at step 1153620 UPDECI: Nonbond update at step 1153640 UPDECI: Nonbond update at step 1153660 UPDECI: Nonbond update at step 1153680 DYNA> 1153700 2307.40000 -3786.27731 2034.81755 -5821.09486 298.22827 DYNA PROP> 20.95518 -3767.05656 2091.46999 19.22075 1999.06082 DYNA INTERN> 656.62431 918.04295 0.00000 368.93627 317.13987 DYNA EXTERN> -1795.60413 -3737.67222 0.00000 -2548.56190 0.00000 DYNA PRESS> 0.00000 -1332.70722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153700 UPDECI: Nonbond update at step 1153720 UPDECI: Nonbond update at step 1153740 UPDECI: Nonbond update at step 1153760 UPDECI: Nonbond update at step 1153780 DYNA> 1153800 2307.60000 -3784.34293 2013.19977 -5797.54270 295.05991 DYNA PROP> 21.28022 -3766.98944 2071.50552 17.35349 3053.02795 DYNA INTERN> 687.27657 959.63326 0.00000 388.08687 293.69724 DYNA EXTERN> -1865.59102 -3707.47255 0.00000 -2553.17306 0.00000 DYNA PRESS> 0.00000 -2035.35197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1153800 2307.60000 -3784.34293 2013.19977 -5797.54270 295.05991 DYNA PROP> 21.28022 -3766.87493 2071.50552 17.46800 3053.02795 DYNA INTERN> 687.27657 959.63326 0.00000 388.08687 293.69724 DYNA EXTERN> -1865.59102 -3707.47255 0.00000 -2553.17306 0.00000 DYNA PRESS> 0.00000 -2035.35197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153800 UPDECI: Nonbond update at step 1153820 UPDECI: Nonbond update at step 1153840 UPDECI: Nonbond update at step 1153860 UPDECI: Nonbond update at step 1153880 DYNA> 1153900 2307.80000 -3786.98635 2010.68258 -5797.66894 294.69099 DYNA PROP> 20.72485 -3766.26273 2066.36223 20.72363 1236.14073 DYNA INTERN> 643.94524 971.51822 0.00000 379.22399 312.27017 DYNA EXTERN> -1830.68336 -3726.04810 0.00000 -2547.89510 0.00000 DYNA PRESS> 0.00000 -824.09382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1153900 UPDECI: Nonbond update at step 1153920 UPDECI: Nonbond update at step 1153940 UPDECI: Nonbond update at step 1153960 UPDECI: Nonbond update at step 1153980 DYNA> 1154000 2308.00000 -3784.92351 2034.24897 -5819.17248 298.14494 DYNA PROP> 20.88918 -3766.73936 2092.07921 18.18415 3173.62495 DYNA INTERN> 650.35537 978.70875 0.00000 360.60545 307.15109 DYNA EXTERN> -1845.80337 -3724.63621 0.00000 -2545.55355 0.00000 DYNA PRESS> 0.00000 -2115.74996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2308.00000 -3767.14433 2045.94543 -5813.08976 299.85920 AVER PROP> 21.15015 -3747.82479 2103.90402 19.31954 2165.70152 AVER INTERN> 661.79746 944.62411 0.00000 375.72076 304.85347 AVER EXTERN> -1826.20376 -3712.08999 0.00000 -2561.79182 0.00000 AVER PRESS> 0.00000 -1443.80101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2308.00000 15.22200 25.47897 25.96439 3.73427 FLUC PROP> 0.27238 15.44211 25.06015 1.18481 771.16719 FLUC INTERN> 19.28684 18.38999 0.00000 11.83483 11.58208 FLUC EXTERN> 21.76577 20.22196 0.00000 13.61818 0.00000 FLUC PRESS> 0.00000 514.11146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.48060563E-02 -4.48060563E-02 E AT STEP 0 : -3725.3994 -3725.3994 CORR. COEFFICIENT : -0.83760470 -0.83760470 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1154000 2308.00000 -3784.92351 2034.24897 -5819.17248 298.14494 DYNA PROP> 20.88918 -3759.29910 2092.07921 25.62441 3173.62495 DYNA INTERN> 650.35537 978.70875 0.00000 360.60545 307.15109 DYNA EXTERN> -1845.80337 -3724.63621 0.00000 -2545.55355 0.00000 DYNA PRESS> 0.00000 -2115.74996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154000 UPDECI: Nonbond update at step 1154020 UPDECI: Nonbond update at step 1154040 UPDECI: Nonbond update at step 1154060 UPDECI: Nonbond update at step 1154080 DYNA> 1154100 2308.20000 -3785.63736 2051.50724 -5837.14460 300.67436 DYNA PROP> 20.83778 -3766.67889 2108.66271 18.95846 1331.96221 DYNA INTERN> 653.91859 945.51935 0.00000 391.98776 303.81018 DYNA EXTERN> -1866.25663 -3712.45845 0.00000 -2553.66539 0.00000 DYNA PRESS> 0.00000 -887.97481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154100 UPDECI: Nonbond update at step 1154120 UPDECI: Nonbond update at step 1154140 UPDECI: Nonbond update at step 1154160 UPDECI: Nonbond update at step 1154180 DYNA> 1154200 2308.40000 -3784.89812 2054.27693 -5839.17505 301.08029 DYNA PROP> 21.05465 -3765.77151 2111.20170 19.12661 1002.18821 DYNA INTERN> 647.83363 925.57855 0.00000 370.51114 302.05045 DYNA EXTERN> -1846.45739 -3707.31495 0.00000 -2531.37648 0.00000 DYNA PRESS> 0.00000 -668.12547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1154200 2308.40000 -3784.89812 2054.27693 -5839.17505 301.08029 DYNA PROP> 21.05465 -3770.76178 2111.20170 14.13634 1002.18821 DYNA INTERN> 647.83363 925.57855 0.00000 370.51114 302.05045 DYNA EXTERN> -1846.45739 -3707.31495 0.00000 -2531.37648 0.00000 DYNA PRESS> 0.00000 -668.12547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154200 UPDECI: Nonbond update at step 1154220 UPDECI: Nonbond update at step 1154240 UPDECI: Nonbond update at step 1154260 UPDECI: Nonbond update at step 1154280 DYNA> 1154300 2308.60000 -3784.16273 2011.65339 -5795.81612 294.83327 DYNA PROP> 21.10351 -3765.83517 2069.29195 18.32756 2154.75066 DYNA INTERN> 654.14973 959.48444 0.00000 373.87143 313.10189 DYNA EXTERN> -1835.41861 -3706.93638 0.00000 -2554.06862 0.00000 DYNA PRESS> 0.00000 -1436.50044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154300 UPDECI: Nonbond update at step 1154320 UPDECI: Nonbond update at step 1154340 UPDECI: Nonbond update at step 1154360 UPDECI: Nonbond update at step 1154380 DYNA> 1154400 2308.80000 -3785.16303 2005.70069 -5790.86372 293.96083 DYNA PROP> 20.89691 -3766.12291 2062.46073 19.04012 2181.40819 DYNA INTERN> 674.18071 925.11111 0.00000 406.07076 299.08493 DYNA EXTERN> -1805.30330 -3731.66962 0.00000 -2558.33832 0.00000 DYNA PRESS> 0.00000 -1454.27213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1154400 2308.80000 -3785.16303 2005.70069 -5790.86372 293.96083 DYNA PROP> 20.89691 -3775.29013 2062.46073 9.87290 2181.40819 DYNA INTERN> 674.18071 925.11111 0.00000 406.07076 299.08493 DYNA EXTERN> -1805.30330 -3731.66962 0.00000 -2558.33832 0.00000 DYNA PRESS> 0.00000 -1454.27213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154400 UPDECI: Nonbond update at step 1154420 UPDECI: Nonbond update at step 1154440 UPDECI: Nonbond update at step 1154460 UPDECI: Nonbond update at step 1154480 DYNA> 1154500 2309.00000 -3786.04493 2076.71001 -5862.75494 304.36814 DYNA PROP> 20.72173 -3766.13290 2132.43121 19.91204 1906.00189 DYNA INTERN> 637.62354 942.43945 0.00000 355.40944 313.00249 DYNA EXTERN> -1832.07117 -3732.82249 0.00000 -2546.33619 0.00000 DYNA PRESS> 0.00000 -1270.66793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154500 UPDECI: Nonbond update at step 1154520 UPDECI: Nonbond update at step 1154540 UPDECI: Nonbond update at step 1154560 UPDECI: Nonbond update at step 1154580 DYNA> 1154600 2309.20000 -3788.71042 2085.36673 -5874.07715 305.63689 DYNA PROP> 20.36299 -3766.58270 2139.56361 22.12772 2724.85112 DYNA INTERN> 639.05618 961.70396 0.00000 355.99174 315.87251 DYNA EXTERN> -1865.16249 -3718.52643 0.00000 -2563.01262 0.00000 DYNA PRESS> 0.00000 -1816.56741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1154600 2309.20000 -3788.71042 2085.36673 -5874.07715 305.63689 DYNA PROP> 20.36299 -3776.29756 2139.56361 12.41286 2724.85112 DYNA INTERN> 639.05618 961.70396 0.00000 355.99174 315.87251 DYNA EXTERN> -1865.16249 -3718.52643 0.00000 -2563.01262 0.00000 DYNA PRESS> 0.00000 -1816.56741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154600 UPDECI: Nonbond update at step 1154620 UPDECI: Nonbond update at step 1154640 UPDECI: Nonbond update at step 1154660 UPDECI: Nonbond update at step 1154680 DYNA> 1154700 2309.40000 -3784.54888 2002.54848 -5787.09736 293.49883 DYNA PROP> 21.26013 -3766.72688 2060.56483 17.82200 1666.62363 DYNA INTERN> 647.61566 952.51047 0.00000 384.89103 312.94704 DYNA EXTERN> -1838.87628 -3679.17052 0.00000 -2567.01475 0.00000 DYNA PRESS> 0.00000 -1111.08242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154700 UPDECI: Nonbond update at step 1154720 UPDECI: Nonbond update at step 1154740 UPDECI: Nonbond update at step 1154760 UPDECI: Nonbond update at step 1154780 DYNA> 1154800 2309.60000 -3784.73062 2052.74613 -5837.47674 300.85593 DYNA PROP> 20.87674 -3766.02383 2109.83267 18.70679 2442.11005 DYNA INTERN> 649.95580 968.15164 0.00000 375.47936 294.73521 DYNA EXTERN> -1866.99883 -3709.11513 0.00000 -2549.68479 0.00000 DYNA PRESS> 0.00000 -1628.07337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1154800 2309.60000 -3784.73062 2052.74613 -5837.47674 300.85593 DYNA PROP> 20.87674 -3765.73664 2109.83267 18.99398 2442.11005 DYNA INTERN> 649.95580 968.15164 0.00000 375.47936 294.73521 DYNA EXTERN> -1866.99883 -3709.11513 0.00000 -2549.68479 0.00000 DYNA PRESS> 0.00000 -1628.07337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154800 UPDECI: Nonbond update at step 1154820 UPDECI: Nonbond update at step 1154840 UPDECI: Nonbond update at step 1154860 UPDECI: Nonbond update at step 1154880 DYNA> 1154900 2309.80000 -3784.16381 1992.72084 -5776.88465 292.05847 DYNA PROP> 21.28628 -3766.31655 2051.39703 17.84726 2715.66699 DYNA INTERN> 672.51439 940.51456 0.00000 393.56499 309.03858 DYNA EXTERN> -1844.61331 -3693.78094 0.00000 -2554.12292 0.00000 DYNA PRESS> 0.00000 -1810.44466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1154900 UPDECI: Nonbond update at step 1154920 UPDECI: Nonbond update at step 1154940 UPDECI: Nonbond update at step 1154960 UPDECI: Nonbond update at step 1154980 DYNA> 1155000 2310.00000 -3786.84272 2092.05513 -5878.89785 306.61716 DYNA PROP> 20.79967 -3766.29569 2147.65638 20.54703 2838.01433 DYNA INTERN> 644.99058 937.51774 0.00000 361.73919 306.80897 DYNA EXTERN> -1868.93742 -3697.52287 0.00000 -2563.49405 0.00000 DYNA PRESS> 0.00000 -1892.00955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2310.00000 -3785.27283 2044.17002 -5829.44285 299.59899 AVER PROP> 20.94920 -3766.26237 2101.20866 19.01046 2099.72239 AVER INTERN> 652.20095 947.09151 0.00000 372.39357 305.40875 AVER EXTERN> -1842.99219 -3710.78094 0.00000 -2552.76450 0.00000 AVER PRESS> 0.00000 -1399.81493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2310.00000 1.16405 25.35426 26.08744 3.71599 FLUC PROP> 0.23236 0.41165 24.64653 1.18357 818.81152 FLUC INTERN> 18.20028 21.30447 0.00000 15.56160 12.62808 FLUC EXTERN> 21.41405 20.19727 0.00000 10.37737 0.00000 FLUC PRESS> 0.00000 545.87435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.13022800E-04 -3.13022800E-04 E AT STEP 0 : -3766.1057 -3766.1057 CORR. COEFFICIENT : -0.21951387 -0.21951387 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1155000 2310.00000 -3786.84272 2092.05513 -5878.89785 306.61716 DYNA PROP> 20.79967 -3773.38622 2147.65638 13.45651 2838.01433 DYNA INTERN> 644.99058 937.51774 0.00000 361.73919 306.80897 DYNA EXTERN> -1868.93742 -3697.52287 0.00000 -2563.49405 0.00000 DYNA PRESS> 0.00000 -1892.00955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155000 UPDECI: Nonbond update at step 1155020 UPDECI: Nonbond update at step 1155040 UPDECI: Nonbond update at step 1155060 UPDECI: Nonbond update at step 1155080 DYNA> 1155100 2310.20000 -3784.94478 2064.31316 -5849.25794 302.55123 DYNA PROP> 20.85275 -3765.72288 2120.57703 19.22190 1607.83888 DYNA INTERN> 621.67009 939.52503 0.00000 378.64249 298.36548 DYNA EXTERN> -1854.20922 -3674.72988 0.00000 -2558.52192 0.00000 DYNA PRESS> 0.00000 -1071.89258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155100 UPDECI: Nonbond update at step 1155120 UPDECI: Nonbond update at step 1155140 UPDECI: Nonbond update at step 1155160 UPDECI: Nonbond update at step 1155180 DYNA> 1155200 2310.40000 -3785.27167 2036.59225 -5821.86392 298.48838 DYNA PROP> 20.81200 -3765.50094 2092.49138 19.77073 2565.21819 DYNA INTERN> 666.53078 938.34668 0.00000 385.45607 301.12101 DYNA EXTERN> -1851.30484 -3708.38022 0.00000 -2553.63339 0.00000 DYNA PRESS> 0.00000 -1710.14546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1155200 2310.40000 -3785.27167 2036.59225 -5821.86392 298.48838 DYNA PROP> 20.81200 -3767.56948 2092.49138 17.70219 2565.21819 DYNA INTERN> 666.53078 938.34668 0.00000 385.45607 301.12101 DYNA EXTERN> -1851.30484 -3708.38022 0.00000 -2553.63339 0.00000 DYNA PRESS> 0.00000 -1710.14546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155200 UPDECI: Nonbond update at step 1155220 UPDECI: Nonbond update at step 1155240 UPDECI: Nonbond update at step 1155260 UPDECI: Nonbond update at step 1155280 DYNA> 1155300 2310.60000 -3782.85872 2047.35147 -5830.21019 300.06528 DYNA PROP> 21.33521 -3765.01627 2105.50251 17.84245 2605.49034 DYNA INTERN> 676.53866 928.48859 0.00000 386.18172 299.55696 DYNA EXTERN> -1856.72743 -3715.33600 0.00000 -2548.91269 0.00000 DYNA PRESS> 0.00000 -1736.99356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155300 UPDECI: Nonbond update at step 1155320 UPDECI: Nonbond update at step 1155340 UPDECI: Nonbond update at step 1155360 UPDECI: Nonbond update at step 1155380 DYNA> 1155400 2310.80000 -3783.44095 2031.04404 -5814.48498 297.67522 DYNA PROP> 21.00759 -3764.91907 2089.00442 18.52188 2216.77638 DYNA INTERN> 651.00591 956.80752 0.00000 355.78593 325.26073 DYNA EXTERN> -1846.87130 -3712.26263 0.00000 -2544.21114 0.00000 DYNA PRESS> 0.00000 -1477.85092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1155400 2310.80000 -3783.44095 2031.04404 -5814.48498 297.67522 DYNA PROP> 21.00759 -3766.04652 2089.00442 17.39442 2216.77638 DYNA INTERN> 651.00591 956.80752 0.00000 355.78593 325.26073 DYNA EXTERN> -1846.87130 -3712.26263 0.00000 -2544.21114 0.00000 DYNA PRESS> 0.00000 -1477.85092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155400 UPDECI: Nonbond update at step 1155420 UPDECI: Nonbond update at step 1155440 UPDECI: Nonbond update at step 1155460 UPDECI: Nonbond update at step 1155480 DYNA> 1155500 2311.00000 -3783.62614 2031.33469 -5814.96083 297.71781 DYNA PROP> 21.01195 -3764.41396 2088.35107 19.21218 769.52214 DYNA INTERN> 655.45455 898.43480 0.00000 377.01980 320.75971 DYNA EXTERN> -1816.34121 -3707.77463 0.00000 -2542.51385 0.00000 DYNA PRESS> 0.00000 -513.01476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155500 UPDECI: Nonbond update at step 1155520 UPDECI: Nonbond update at step 1155540 UPDECI: Nonbond update at step 1155560 UPDECI: Nonbond update at step 1155580 DYNA> 1155600 2311.20000 -3784.99238 2012.99709 -5797.98947 295.03021 DYNA PROP> 20.90240 -3764.87551 2069.68325 20.11687 1415.44036 DYNA INTERN> 641.10972 975.67260 0.00000 374.42581 318.38483 DYNA EXTERN> -1854.86795 -3706.38784 0.00000 -2546.32664 0.00000 DYNA PRESS> 0.00000 -943.62691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1155600 2311.20000 -3784.99238 2012.99709 -5797.98947 295.03021 DYNA PROP> 20.90240 -3767.41698 2069.68325 17.57540 1415.44036 DYNA INTERN> 641.10972 975.67260 0.00000 374.42581 318.38483 DYNA EXTERN> -1854.86795 -3706.38784 0.00000 -2546.32664 0.00000 DYNA PRESS> 0.00000 -943.62691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155600 UPDECI: Nonbond update at step 1155620 UPDECI: Nonbond update at step 1155640 UPDECI: Nonbond update at step 1155660 UPDECI: Nonbond update at step 1155680 DYNA> 1155700 2311.40000 -3785.17529 2069.70317 -5854.87846 303.34120 DYNA PROP> 20.78793 -3764.60052 2125.41616 20.57477 2569.82400 DYNA INTERN> 647.70498 925.68715 0.00000 374.12390 308.68242 DYNA EXTERN> -1841.11423 -3716.96485 0.00000 -2552.99785 0.00000 DYNA PRESS> 0.00000 -1713.21600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155700 UPDECI: Nonbond update at step 1155720 UPDECI: Nonbond update at step 1155740 UPDECI: Nonbond update at step 1155760 UPDECI: Nonbond update at step 1155780 DYNA> 1155800 2311.60000 -3785.23913 2016.10938 -5801.34851 295.48635 DYNA PROP> 20.82916 -3764.56869 2072.44627 20.67044 2951.70060 DYNA INTERN> 683.64294 932.60139 0.00000 382.82638 318.95087 DYNA EXTERN> -1874.70063 -3691.22440 0.00000 -2553.44505 0.00000 DYNA PRESS> 0.00000 -1967.80040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1155800 2311.60000 -3785.23913 2016.10938 -5801.34851 295.48635 DYNA PROP> 20.82916 -3768.46481 2072.44627 16.77432 2951.70060 DYNA INTERN> 683.64294 932.60139 0.00000 382.82638 318.95087 DYNA EXTERN> -1874.70063 -3691.22440 0.00000 -2553.44505 0.00000 DYNA PRESS> 0.00000 -1967.80040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155800 UPDECI: Nonbond update at step 1155820 UPDECI: Nonbond update at step 1155840 UPDECI: Nonbond update at step 1155860 UPDECI: Nonbond update at step 1155880 DYNA> 1155900 2311.80000 -3783.74709 2049.43251 -5833.17961 300.37028 DYNA PROP> 20.92160 -3764.19197 2106.64396 19.55513 1745.94969 DYNA INTERN> 645.89271 960.56483 0.00000 376.81520 291.31460 DYNA EXTERN> -1831.48191 -3724.33385 0.00000 -2551.95118 0.00000 DYNA PRESS> 0.00000 -1163.96646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1155900 UPDECI: Nonbond update at step 1155920 UPDECI: Nonbond update at step 1155940 UPDECI: Nonbond update at step 1155960 UPDECI: Nonbond update at step 1155980 DYNA> 1156000 2312.00000 -3782.59713 2036.21484 -5818.81197 298.43306 DYNA PROP> 21.48609 -3763.94300 2094.54830 18.65413 1611.79874 DYNA INTERN> 674.52412 906.01400 0.00000 378.85770 306.89948 DYNA EXTERN> -1825.21063 -3689.83558 0.00000 -2570.06106 0.00000 DYNA PRESS> 0.00000 -1074.53249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2312.00000 -3783.89942 2039.08890 -5822.98831 298.85429 AVER PROP> 21.03446 -3764.83037 2096.30211 19.06905 2094.24960 AVER INTERN> 657.09905 942.71715 0.00000 377.30189 304.52317 AVER EXTERN> -1850.04439 -3701.79631 0.00000 -2552.78887 0.00000 AVER PRESS> 0.00000 -1396.16640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2312.00000 1.32380 25.34742 26.15327 3.71499 FLUC PROP> 0.25483 0.60981 24.59566 1.32936 717.68140 FLUC INTERN> 18.55258 19.04108 0.00000 11.44218 11.50856 FLUC EXTERN> 15.62858 17.04772 0.00000 6.98499 0.00000 FLUC PRESS> 0.00000 478.45427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71192155E-03 1.71192155E-03 E AT STEP 0 : -3765.6872 -3765.6872 CORR. COEFFICIENT : 0.81039578 0.81039578 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1156000 2312.00000 -3782.59713 2036.21484 -5818.81197 298.43306 DYNA PROP> 21.48609 -3767.32355 2094.54830 15.27358 1611.79874 DYNA INTERN> 674.52412 906.01400 0.00000 378.85770 306.89948 DYNA EXTERN> -1825.21063 -3689.83558 0.00000 -2570.06106 0.00000 DYNA PRESS> 0.00000 -1074.53249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156000 UPDECI: Nonbond update at step 1156020 UPDECI: Nonbond update at step 1156040 UPDECI: Nonbond update at step 1156060 UPDECI: Nonbond update at step 1156080 DYNA> 1156100 2312.20000 -3782.80291 2066.82928 -5849.63219 302.92000 DYNA PROP> 21.17843 -3763.42880 2124.93831 19.37411 2252.82112 DYNA INTERN> 669.78675 923.42304 0.00000 379.23367 310.17607 DYNA EXTERN> -1857.65643 -3708.88398 0.00000 -2565.71130 0.00000 DYNA PRESS> 0.00000 -1501.88074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156100 UPDECI: Nonbond update at step 1156120 UPDECI: Nonbond update at step 1156140 UPDECI: Nonbond update at step 1156160 UPDECI: Nonbond update at step 1156180 DYNA> 1156200 2312.40000 -3785.42240 2082.17609 -5867.59849 305.16927 DYNA PROP> 20.85959 -3763.49155 2138.07636 21.93086 2169.99030 DYNA INTERN> 633.82951 952.62716 0.00000 356.92750 292.12023 DYNA EXTERN> -1817.33077 -3739.64520 0.00000 -2546.12693 0.00000 DYNA PRESS> 0.00000 -1446.66020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1156200 2312.40000 -3785.42240 2082.17609 -5867.59849 305.16927 DYNA PROP> 20.85959 -3760.69913 2138.07636 24.72328 2169.99030 DYNA INTERN> 633.82951 952.62716 0.00000 356.92750 292.12023 DYNA EXTERN> -1817.33077 -3739.64520 0.00000 -2546.12693 0.00000 DYNA PRESS> 0.00000 -1446.66020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156200 UPDECI: Nonbond update at step 1156220 UPDECI: Nonbond update at step 1156240 UPDECI: Nonbond update at step 1156260 UPDECI: Nonbond update at step 1156280 DYNA> 1156300 2312.60000 -3784.46655 2026.54475 -5811.01130 297.01579 DYNA PROP> 20.99943 -3764.59390 2083.69530 19.87266 2424.55270 DYNA INTERN> 653.42420 968.32688 0.00000 383.67566 292.40817 DYNA EXTERN> -1843.86636 -3695.61431 0.00000 -2569.36554 0.00000 DYNA PRESS> 0.00000 -1616.36847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156300 UPDECI: Nonbond update at step 1156320 UPDECI: Nonbond update at step 1156340 UPDECI: Nonbond update at step 1156360 UPDECI: Nonbond update at step 1156380 DYNA> 1156400 2312.80000 -3783.19174 2104.17863 -5887.37037 308.39402 DYNA PROP> 20.85286 -3763.34370 2160.91991 19.84803 2749.76451 DYNA INTERN> 638.07157 912.99538 0.00000 385.64651 312.49922 DYNA EXTERN> -1848.38521 -3722.18076 0.00000 -2566.01708 0.00000 DYNA PRESS> 0.00000 -1833.17634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1156400 2312.80000 -3783.19174 2104.17863 -5887.37037 308.39402 DYNA PROP> 20.85286 -3764.82313 2160.91991 18.36861 2749.76451 DYNA INTERN> 638.07157 912.99538 0.00000 385.64651 312.49922 DYNA EXTERN> -1848.38521 -3722.18076 0.00000 -2566.01708 0.00000 DYNA PRESS> 0.00000 -1833.17634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156400 UPDECI: Nonbond update at step 1156420 UPDECI: Nonbond update at step 1156440 UPDECI: Nonbond update at step 1156460 UPDECI: Nonbond update at step 1156480 DYNA> 1156500 2313.00000 -3782.03995 2033.91149 -5815.95144 298.09548 DYNA PROP> 20.87646 -3763.09654 2090.97573 18.94342 2055.36138 DYNA INTERN> 633.33822 942.58484 0.00000 370.37564 295.86732 DYNA EXTERN> -1833.55977 -3667.16435 0.00000 -2557.39334 0.00000 DYNA PRESS> 0.00000 -1370.24092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156500 UPDECI: Nonbond update at step 1156520 UPDECI: Nonbond update at step 1156540 UPDECI: Nonbond update at step 1156560 UPDECI: Nonbond update at step 1156580 DYNA> 1156600 2313.20000 -3783.00168 2063.45670 -5846.45839 302.42570 DYNA PROP> 20.76863 -3762.80662 2119.69212 20.19507 3436.64612 DYNA INTERN> 662.38412 936.62616 0.00000 381.57978 306.58312 DYNA EXTERN> -1840.39868 -3737.30498 0.00000 -2555.92791 0.00000 DYNA PRESS> 0.00000 -2291.09741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1156600 2313.20000 -3783.00168 2063.45670 -5846.45839 302.42570 DYNA PROP> 20.76863 -3756.05431 2119.69212 26.94738 3436.64612 DYNA INTERN> 662.38412 936.62616 0.00000 381.57978 306.58312 DYNA EXTERN> -1840.39868 -3737.30498 0.00000 -2555.92791 0.00000 DYNA PRESS> 0.00000 -2291.09741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156600 UPDECI: Nonbond update at step 1156620 UPDECI: Nonbond update at step 1156640 UPDECI: Nonbond update at step 1156660 UPDECI: Nonbond update at step 1156680 DYNA> 1156700 2313.40000 -3782.21004 2089.78282 -5871.99285 306.28413 DYNA PROP> 21.02006 -3763.10668 2147.33634 19.10336 1005.93031 DYNA INTERN> 631.98433 954.84672 0.00000 376.39214 298.78766 DYNA EXTERN> -1829.56384 -3761.84156 0.00000 -2542.59831 0.00000 DYNA PRESS> 0.00000 -670.62021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156700 UPDECI: Nonbond update at step 1156720 UPDECI: Nonbond update at step 1156740 UPDECI: Nonbond update at step 1156760 UPDECI: Nonbond update at step 1156780 DYNA> 1156800 2313.60000 -3782.78051 2008.78351 -5791.56402 294.41265 DYNA PROP> 20.68938 -3762.76757 2065.35379 20.01294 1642.91463 DYNA INTERN> 630.56088 990.80508 0.00000 384.29561 310.69465 DYNA EXTERN> -1833.53580 -3738.16543 0.00000 -2536.21901 0.00000 DYNA PRESS> 0.00000 -1095.27642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1156800 2313.60000 -3782.78051 2008.78351 -5791.56402 294.41265 DYNA PROP> 20.68938 -3770.12401 2065.35379 12.65650 1642.91463 DYNA INTERN> 630.56088 990.80508 0.00000 384.29561 310.69465 DYNA EXTERN> -1833.53580 -3738.16543 0.00000 -2536.21901 0.00000 DYNA PRESS> 0.00000 -1095.27642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156800 UPDECI: Nonbond update at step 1156820 UPDECI: Nonbond update at step 1156840 UPDECI: Nonbond update at step 1156860 UPDECI: Nonbond update at step 1156880 DYNA> 1156900 2313.80000 -3781.90845 2055.70824 -5837.61669 301.29007 DYNA PROP> 21.11641 -3762.77939 2113.89853 19.12906 1400.76026 DYNA INTERN> 671.72424 952.80689 0.00000 368.49992 283.30157 DYNA EXTERN> -1860.69845 -3708.71859 0.00000 -2544.53227 0.00000 DYNA PRESS> 0.00000 -933.84017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1156900 UPDECI: Nonbond update at step 1156920 UPDECI: Nonbond update at step 1156940 UPDECI: Nonbond update at step 1156960 UPDECI: Nonbond update at step 1156980 DYNA> 1157000 2314.00000 -3782.43338 2043.38600 -5825.81938 299.48409 DYNA PROP> 20.94354 -3762.70213 2100.46529 19.73125 3311.48763 DYNA INTERN> 633.95029 943.81649 0.00000 380.86026 334.38504 DYNA EXTERN> -1857.79140 -3704.40811 0.00000 -2556.63195 0.00000 DYNA PRESS> 0.00000 -2207.65842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2314.00000 -3782.57142 2042.48576 -5825.05718 299.35215 AVER PROP> 21.12749 -3763.35611 2100.13107 19.21531 2102.59934 AVER INTERN> 660.07565 946.75687 0.00000 377.02740 307.26667 AVER EXTERN> -1843.19624 -3718.41332 0.00000 -2554.57421 0.00000 AVER PRESS> 0.00000 -1401.73289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2314.00000 1.34566 26.47315 27.17470 3.87998 FLUC PROP> 0.24762 0.59275 25.74303 1.30555 804.95839 FLUC INTERN> 18.65286 19.17442 0.00000 12.75740 12.06975 FLUC EXTERN> 17.57931 25.87349 0.00000 11.55841 0.00000 FLUC PRESS> 0.00000 536.63892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42004637E-03 1.42004637E-03 E AT STEP 0 : -3764.0668 -3764.0668 CORR. COEFFICIENT : 0.69157863 0.69157863 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1157000 2314.00000 -3782.43338 2043.38600 -5825.81938 299.48409 DYNA PROP> 20.94354 -3768.05385 2100.46529 14.37953 3311.48763 DYNA INTERN> 633.95029 943.81649 0.00000 380.86026 334.38504 DYNA EXTERN> -1857.79140 -3704.40811 0.00000 -2556.63195 0.00000 DYNA PRESS> 0.00000 -2207.65842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157000 UPDECI: Nonbond update at step 1157020 UPDECI: Nonbond update at step 1157040 UPDECI: Nonbond update at step 1157060 UPDECI: Nonbond update at step 1157080 DYNA> 1157100 2314.20000 -3782.52045 2026.74676 -5809.26721 297.04539 DYNA PROP> 21.02671 -3763.62247 2084.39416 18.89798 2966.40065 DYNA INTERN> 654.49075 939.61005 0.00000 376.06911 328.20765 DYNA EXTERN> -1849.02959 -3697.79983 0.00000 -2560.81537 0.00000 DYNA PRESS> 0.00000 -1977.60044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157100 UPDECI: Nonbond update at step 1157120 UPDECI: Nonbond update at step 1157140 UPDECI: Nonbond update at step 1157160 UPDECI: Nonbond update at step 1157180 DYNA> 1157200 2314.40000 -3781.97656 2037.47129 -5819.44785 298.61721 DYNA PROP> 21.28949 -3762.94162 2095.77536 19.03494 3363.11372 DYNA INTERN> 670.48890 936.39702 0.00000 368.84258 313.65431 DYNA EXTERN> -1844.44038 -3713.14465 0.00000 -2551.24562 0.00000 DYNA PRESS> 0.00000 -2242.07582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1157200 2314.40000 -3781.97656 2037.47129 -5819.44785 298.61721 DYNA PROP> 21.28949 -3761.03409 2095.77536 20.94247 3363.11372 DYNA INTERN> 670.48890 936.39702 0.00000 368.84258 313.65431 DYNA EXTERN> -1844.44038 -3713.14465 0.00000 -2551.24562 0.00000 DYNA PRESS> 0.00000 -2242.07582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157200 UPDECI: Nonbond update at step 1157220 UPDECI: Nonbond update at step 1157240 UPDECI: Nonbond update at step 1157260 UPDECI: Nonbond update at step 1157280 DYNA> 1157300 2314.60000 -3779.70306 2007.17852 -5786.88158 294.17742 DYNA PROP> 21.21055 -3762.55296 2066.20015 17.15010 1754.62287 DYNA INTERN> 652.82701 985.88172 0.00000 385.72013 315.17896 DYNA EXTERN> -1874.65351 -3693.65306 0.00000 -2558.18283 0.00000 DYNA PRESS> 0.00000 -1169.74858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157300 UPDECI: Nonbond update at step 1157320 UPDECI: Nonbond update at step 1157340 UPDECI: Nonbond update at step 1157360 UPDECI: Nonbond update at step 1157380 DYNA> 1157400 2314.80000 -3780.07584 1998.02181 -5778.09765 292.83539 DYNA PROP> 21.40978 -3762.20665 2057.64556 17.86919 2215.32201 DYNA INTERN> 678.13717 993.43964 0.00000 379.57327 291.80713 DYNA EXTERN> -1847.75073 -3715.83375 0.00000 -2557.47038 0.00000 DYNA PRESS> 0.00000 -1476.88134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1157400 2314.80000 -3780.07584 1998.02181 -5778.09765 292.83539 DYNA PROP> 21.40978 -3761.75252 2057.64556 18.32332 2215.32201 DYNA INTERN> 678.13717 993.43964 0.00000 379.57327 291.80713 DYNA EXTERN> -1847.75073 -3715.83375 0.00000 -2557.47038 0.00000 DYNA PRESS> 0.00000 -1476.88134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157400 UPDECI: Nonbond update at step 1157420 UPDECI: Nonbond update at step 1157440 UPDECI: Nonbond update at step 1157460 UPDECI: Nonbond update at step 1157480 DYNA> 1157500 2315.00000 -3781.60431 2048.02663 -5829.63094 300.16423 DYNA PROP> 20.99681 -3761.93111 2105.78509 19.67320 1769.65533 DYNA INTERN> 647.04201 951.55935 0.00000 376.74285 307.00955 DYNA EXTERN> -1832.95410 -3732.96592 0.00000 -2546.06468 0.00000 DYNA PRESS> 0.00000 -1179.77022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157500 UPDECI: Nonbond update at step 1157520 UPDECI: Nonbond update at step 1157540 UPDECI: Nonbond update at step 1157560 UPDECI: Nonbond update at step 1157580 DYNA> 1157600 2315.20000 -3780.35934 2027.93590 -5808.29525 297.21968 DYNA PROP> 21.30709 -3762.88203 2087.28664 17.47731 1885.70225 DYNA INTERN> 658.98364 958.00188 0.00000 365.78104 318.92262 DYNA EXTERN> -1831.86806 -3713.95772 0.00000 -2564.15865 0.00000 DYNA PRESS> 0.00000 -1257.13483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1157600 2315.20000 -3780.35934 2027.93590 -5808.29525 297.21968 DYNA PROP> 21.30709 -3760.28228 2087.28664 20.07706 1885.70225 DYNA INTERN> 658.98364 958.00188 0.00000 365.78104 318.92262 DYNA EXTERN> -1831.86806 -3713.95772 0.00000 -2564.15865 0.00000 DYNA PRESS> 0.00000 -1257.13483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157600 UPDECI: Nonbond update at step 1157620 UPDECI: Nonbond update at step 1157640 UPDECI: Nonbond update at step 1157660 UPDECI: Nonbond update at step 1157680 DYNA> 1157700 2315.40000 -3780.20951 2053.93528 -5834.14479 301.03022 DYNA PROP> 21.41198 -3763.10150 2113.95408 17.10801 1578.91188 DYNA INTERN> 670.58277 965.12799 0.00000 374.62725 298.47343 DYNA EXTERN> -1838.37663 -3742.92715 0.00000 -2561.65245 0.00000 DYNA PRESS> 0.00000 -1052.60792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157700 UPDECI: Nonbond update at step 1157720 UPDECI: Nonbond update at step 1157740 UPDECI: Nonbond update at step 1157760 UPDECI: Nonbond update at step 1157780 DYNA> 1157800 2315.60000 -3779.80513 2026.21471 -5806.01984 296.96742 DYNA PROP> 21.34152 -3762.50677 2085.82074 17.29835 1768.17076 DYNA INTERN> 679.52003 960.08141 0.00000 365.86286 310.06973 DYNA EXTERN> -1859.16874 -3706.29016 0.00000 -2556.09498 0.00000 DYNA PRESS> 0.00000 -1178.78051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1157800 2315.60000 -3779.80513 2026.21471 -5806.01984 296.96742 DYNA PROP> 21.34152 -3757.17153 2085.82074 22.63359 1768.17076 DYNA INTERN> 679.52003 960.08141 0.00000 365.86286 310.06973 DYNA EXTERN> -1859.16874 -3706.29016 0.00000 -2556.09498 0.00000 DYNA PRESS> 0.00000 -1178.78051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157800 UPDECI: Nonbond update at step 1157820 UPDECI: Nonbond update at step 1157840 UPDECI: Nonbond update at step 1157860 UPDECI: Nonbond update at step 1157880 DYNA> 1157900 2315.80000 -3782.33432 2043.31537 -5825.64969 299.47373 DYNA PROP> 20.90575 -3761.51853 2100.20576 20.81580 2714.99695 DYNA INTERN> 655.09582 936.56525 0.00000 383.67658 297.28424 DYNA EXTERN> -1849.98705 -3691.76518 0.00000 -2556.51936 0.00000 DYNA PRESS> 0.00000 -1809.99796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1157900 UPDECI: Nonbond update at step 1157920 UPDECI: Nonbond update at step 1157940 UPDECI: Nonbond update at step 1157960 UPDECI: Nonbond update at step 1157980 DYNA> 1158000 2316.00000 -3781.18702 2039.31793 -5820.50494 298.88786 DYNA PROP> 21.09661 -3761.19466 2096.70702 19.99236 2236.88478 DYNA INTERN> 673.02341 926.80062 0.00000 382.43965 302.46955 DYNA EXTERN> -1836.79963 -3717.18577 0.00000 -2551.25277 0.00000 DYNA PRESS> 0.00000 -1491.25652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2316.00000 -3781.75035 2038.34120 -5820.09155 298.74471 AVER PROP> 21.13434 -3762.47188 2096.17338 19.27847 2119.76851 AVER INTERN> 662.42061 944.89218 0.00000 381.13579 304.07097 AVER EXTERN> -1837.91219 -3719.07908 0.00000 -2555.61982 0.00000 AVER PRESS> 0.00000 -1413.17901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2316.00000 1.22044 24.62985 25.35706 3.60982 FLUC PROP> 0.21971 0.57280 23.99263 1.20136 758.95929 FLUC INTERN> 18.83128 21.99442 0.00000 13.05199 13.32449 FLUC EXTERN> 18.93263 18.76504 0.00000 6.40285 0.00000 FLUC PRESS> 0.00000 505.97286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.26126058E-04 9.26126058E-04 E AT STEP 0 : -3762.9354 -3762.9354 CORR. COEFFICIENT : 0.46673985 0.46673985 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1158000 2316.00000 -3781.18702 2039.31793 -5820.50494 298.88786 DYNA PROP> 21.09661 -3761.91656 2096.70702 19.27046 2236.88478 DYNA INTERN> 673.02341 926.80062 0.00000 382.43965 302.46955 DYNA EXTERN> -1836.79963 -3717.18577 0.00000 -2551.25277 0.00000 DYNA PRESS> 0.00000 -1491.25652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158000 UPDECI: Nonbond update at step 1158020 UPDECI: Nonbond update at step 1158040 UPDECI: Nonbond update at step 1158060 UPDECI: Nonbond update at step 1158080 DYNA> 1158100 2316.20000 -3780.38996 2086.08667 -5866.47663 305.74241 DYNA PROP> 21.22262 -3760.48707 2143.36602 19.90289 1598.29883 DYNA INTERN> 669.06168 916.41339 0.00000 356.51766 318.96146 DYNA EXTERN> -1873.56126 -3704.92988 0.00000 -2548.93969 0.00000 DYNA PRESS> 0.00000 -1065.53255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158100 UPDECI: Nonbond update at step 1158120 UPDECI: Nonbond update at step 1158140 UPDECI: Nonbond update at step 1158160 UPDECI: Nonbond update at step 1158180 DYNA> 1158200 2316.40000 -3781.07891 2049.50197 -5830.58087 300.38046 DYNA PROP> 20.92888 -3760.30518 2106.12180 20.77372 1738.70646 DYNA INTERN> 649.93363 943.22873 0.00000 385.94196 293.12448 DYNA EXTERN> -1834.41927 -3732.14440 0.00000 -2536.24600 0.00000 DYNA PRESS> 0.00000 -1159.13764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1158200 2316.40000 -3781.07891 2049.50197 -5830.58087 300.38046 DYNA PROP> 20.92888 -3774.87590 2106.12180 6.20300 1738.70646 DYNA INTERN> 649.93363 943.22873 0.00000 385.94196 293.12448 DYNA EXTERN> -1834.41927 -3732.14440 0.00000 -2536.24600 0.00000 DYNA PRESS> 0.00000 -1159.13764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158200 UPDECI: Nonbond update at step 1158220 UPDECI: Nonbond update at step 1158240 UPDECI: Nonbond update at step 1158260 UPDECI: Nonbond update at step 1158280 DYNA> 1158300 2316.60000 -3780.58283 2031.86523 -5812.44806 297.79557 DYNA PROP> 21.24030 -3761.30431 2090.03044 19.27852 1823.05006 DYNA INTERN> 683.07886 941.94557 0.00000 367.16394 309.95184 DYNA EXTERN> -1853.93678 -3714.46873 0.00000 -2546.18274 0.00000 DYNA PRESS> 0.00000 -1215.36670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158300 UPDECI: Nonbond update at step 1158320 UPDECI: Nonbond update at step 1158340 UPDECI: Nonbond update at step 1158360 UPDECI: Nonbond update at step 1158380 DYNA> 1158400 2316.80000 -3781.04477 2021.65389 -5802.69866 296.29897 DYNA PROP> 21.34207 -3762.07551 2079.64738 18.96926 2335.14919 DYNA INTERN> 689.94256 927.86494 0.00000 362.10638 320.76166 DYNA EXTERN> -1876.84098 -3677.35232 0.00000 -2549.18090 0.00000 DYNA PRESS> 0.00000 -1556.76613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1158400 2316.80000 -3781.04477 2021.65389 -5802.69866 296.29897 DYNA PROP> 21.34207 -3765.63637 2079.64738 15.40840 2335.14919 DYNA INTERN> 689.94256 927.86494 0.00000 362.10638 320.76166 DYNA EXTERN> -1876.84098 -3677.35232 0.00000 -2549.18090 0.00000 DYNA PRESS> 0.00000 -1556.76613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158400 UPDECI: Nonbond update at step 1158420 UPDECI: Nonbond update at step 1158440 UPDECI: Nonbond update at step 1158460 UPDECI: Nonbond update at step 1158480 DYNA> 1158500 2317.00000 -3780.36847 2031.27014 -5811.63862 297.70835 DYNA PROP> 21.46737 -3762.19032 2090.79822 18.17816 2246.77646 DYNA INTERN> 710.78619 919.49484 0.00000 354.26300 298.71444 DYNA EXTERN> -1851.56121 -3686.56670 0.00000 -2556.76919 0.00000 DYNA PRESS> 0.00000 -1497.85097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158500 UPDECI: Nonbond update at step 1158520 UPDECI: Nonbond update at step 1158540 UPDECI: Nonbond update at step 1158560 UPDECI: Nonbond update at step 1158580 DYNA> 1158600 2317.20000 -3780.48738 2044.52653 -5825.01391 299.65125 DYNA PROP> 21.26493 -3761.34987 2102.75481 19.13750 1457.31438 DYNA INTERN> 661.97135 937.95876 0.00000 372.89697 326.51604 DYNA EXTERN> -1864.04119 -3699.28553 0.00000 -2561.03031 0.00000 DYNA PRESS> 0.00000 -971.54292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1158600 2317.20000 -3780.48738 2044.52653 -5825.01391 299.65125 DYNA PROP> 21.26493 -3754.19107 2102.75481 26.29631 1457.31438 DYNA INTERN> 661.97135 937.95876 0.00000 372.89697 326.51604 DYNA EXTERN> -1864.04119 -3699.28553 0.00000 -2561.03031 0.00000 DYNA PRESS> 0.00000 -971.54292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158600 UPDECI: Nonbond update at step 1158620 UPDECI: Nonbond update at step 1158640 UPDECI: Nonbond update at step 1158660 UPDECI: Nonbond update at step 1158680 DYNA> 1158700 2317.40000 -3781.52007 2036.50948 -5818.02955 298.47624 DYNA PROP> 21.25965 -3760.89926 2094.21831 20.62081 3141.04458 DYNA INTERN> 671.01761 943.59506 0.00000 378.70461 312.31371 DYNA EXTERN> -1841.59936 -3728.85363 0.00000 -2553.20755 0.00000 DYNA PRESS> 0.00000 -2094.02972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158700 UPDECI: Nonbond update at step 1158720 UPDECI: Nonbond update at step 1158740 UPDECI: Nonbond update at step 1158760 UPDECI: Nonbond update at step 1158780 DYNA> 1158800 2317.60000 -3781.37946 2071.77506 -5853.15452 303.64486 DYNA PROP> 20.91126 -3759.89776 2128.70534 21.48170 2319.75198 DYNA INTERN> 647.55967 937.92137 0.00000 365.98678 301.90818 DYNA EXTERN> -1857.98557 -3699.28359 0.00000 -2549.26137 0.00000 DYNA PRESS> 0.00000 -1546.50132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1158800 2317.60000 -3781.37946 2071.77506 -5853.15452 303.64486 DYNA PROP> 20.91126 -3765.38859 2128.70534 15.99087 2319.75198 DYNA INTERN> 647.55967 937.92137 0.00000 365.98678 301.90818 DYNA EXTERN> -1857.98557 -3699.28359 0.00000 -2549.26137 0.00000 DYNA PRESS> 0.00000 -1546.50132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158800 UPDECI: Nonbond update at step 1158820 UPDECI: Nonbond update at step 1158840 UPDECI: Nonbond update at step 1158860 UPDECI: Nonbond update at step 1158880 DYNA> 1158900 2317.80000 -3778.13659 2062.14107 -5840.27766 302.23288 DYNA PROP> 21.55825 -3758.90502 2121.40824 19.23157 1711.75741 DYNA INTERN> 688.03450 943.49980 0.00000 359.22923 293.09330 DYNA EXTERN> -1860.53490 -3731.15774 0.00000 -2532.44186 0.00000 DYNA PRESS> 0.00000 -1141.17161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1158900 UPDECI: Nonbond update at step 1158920 UPDECI: Nonbond update at step 1158940 UPDECI: Nonbond update at step 1158960 UPDECI: Nonbond update at step 1158980 DYNA> 1159000 2318.00000 -3778.19441 2039.72490 -5817.91930 298.94751 DYNA PROP> 21.61121 -3759.11944 2099.21930 19.07497 2301.06513 DYNA INTERN> 697.59210 943.97747 0.00000 373.25968 293.46425 DYNA EXTERN> -1856.39035 -3748.61488 0.00000 -2521.20757 0.00000 DYNA PRESS> 0.00000 -1534.04342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2318.00000 -3780.18666 2042.87605 -5823.06271 299.40935 AVER PROP> 21.21960 -3760.77047 2101.13752 19.41619 2050.52678 AVER INTERN> 667.02384 943.67147 0.00000 372.72827 304.81015 AVER EXTERN> -1851.00086 -3713.51987 0.00000 -2546.77570 0.00000 AVER PRESS> 0.00000 -1367.01785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2318.00000 1.45242 25.29844 25.93422 3.70781 FLUC PROP> 0.21852 1.06207 24.66212 1.16333 725.91919 FLUC INTERN> 17.51501 20.46246 0.00000 13.95822 12.14543 FLUC EXTERN> 15.47782 17.03416 0.00000 9.70184 0.00000 FLUC PRESS> 0.00000 483.94613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.83717929E-03 1.83717929E-03 E AT STEP 0 : -3761.6900 -3761.6900 CORR. COEFFICIENT : 0.49935075 0.49935075 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1159000 2318.00000 -3778.19441 2039.72490 -5817.91930 298.94751 DYNA PROP> 21.61121 -3766.02098 2099.21930 12.17342 2301.06513 DYNA INTERN> 697.59210 943.97747 0.00000 373.25968 293.46425 DYNA EXTERN> -1856.39035 -3748.61488 0.00000 -2521.20757 0.00000 DYNA PRESS> 0.00000 -1534.04342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159000 UPDECI: Nonbond update at step 1159020 UPDECI: Nonbond update at step 1159040 UPDECI: Nonbond update at step 1159060 UPDECI: Nonbond update at step 1159080 DYNA> 1159100 2318.20000 -3779.92220 2076.88799 -5856.81019 304.39423 DYNA PROP> 21.12249 -3759.62447 2134.76097 20.29773 1939.77814 DYNA INTERN> 661.28363 939.75520 0.00000 390.92804 299.74712 DYNA EXTERN> -1866.89865 -3735.86355 0.00000 -2545.76198 0.00000 DYNA PRESS> 0.00000 -1293.18543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159100 UPDECI: Nonbond update at step 1159120 UPDECI: Nonbond update at step 1159140 UPDECI: Nonbond update at step 1159160 UPDECI: Nonbond update at step 1159180 DYNA> 1159200 2318.40000 -3780.70538 2052.50727 -5833.21265 300.82092 DYNA PROP> 21.00643 -3760.32947 2110.03184 20.37591 2086.94699 DYNA INTERN> 642.18793 954.39103 0.00000 366.57557 302.71196 DYNA EXTERN> -1838.79748 -3702.95629 0.00000 -2557.32537 0.00000 DYNA PRESS> 0.00000 -1391.29800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1159200 2318.40000 -3780.70538 2052.50727 -5833.21265 300.82092 DYNA PROP> 21.00643 -3753.34339 2110.03184 27.36199 2086.94699 DYNA INTERN> 642.18793 954.39103 0.00000 366.57557 302.71196 DYNA EXTERN> -1838.79748 -3702.95629 0.00000 -2557.32537 0.00000 DYNA PRESS> 0.00000 -1391.29800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159200 UPDECI: Nonbond update at step 1159220 UPDECI: Nonbond update at step 1159240 UPDECI: Nonbond update at step 1159260 UPDECI: Nonbond update at step 1159280 DYNA> 1159300 2318.60000 -3779.69006 2060.16219 -5839.85225 301.94285 DYNA PROP> 21.39299 -3760.56877 2118.57372 19.12129 2580.95407 DYNA INTERN> 678.66580 949.36592 0.00000 356.71808 294.00594 DYNA EXTERN> -1865.58751 -3701.68027 0.00000 -2551.34021 0.00000 DYNA PRESS> 0.00000 -1720.63605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159300 UPDECI: Nonbond update at step 1159320 UPDECI: Nonbond update at step 1159340 UPDECI: Nonbond update at step 1159360 UPDECI: Nonbond update at step 1159380 DYNA> 1159400 2318.80000 -3781.27883 2092.35861 -5873.63744 306.66164 DYNA PROP> 21.02407 -3760.15067 2148.89661 21.12816 2124.63650 DYNA INTERN> 647.74951 922.61589 0.00000 376.04407 299.27523 DYNA EXTERN> -1835.68978 -3732.71637 0.00000 -2550.91599 0.00000 DYNA PRESS> 0.00000 -1416.42433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1159400 2318.80000 -3781.27883 2092.35861 -5873.63744 306.66164 DYNA PROP> 21.02407 -3756.26613 2148.89661 25.01270 2124.63650 DYNA INTERN> 647.74951 922.61589 0.00000 376.04407 299.27523 DYNA EXTERN> -1835.68978 -3732.71637 0.00000 -2550.91599 0.00000 DYNA PRESS> 0.00000 -1416.42433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159400 UPDECI: Nonbond update at step 1159420 UPDECI: Nonbond update at step 1159440 UPDECI: Nonbond update at step 1159460 UPDECI: Nonbond update at step 1159480 DYNA> 1159500 2319.00000 -3779.52039 2030.88300 -5810.40339 297.65161 DYNA PROP> 21.03772 -3759.54032 2087.83975 19.98006 2364.34657 DYNA INTERN> 660.92721 918.46872 0.00000 407.01718 326.46222 DYNA EXTERN> -1871.76584 -3684.32308 0.00000 -2567.18980 0.00000 DYNA PRESS> 0.00000 -1576.23105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159500 UPDECI: Nonbond update at step 1159520 UPDECI: Nonbond update at step 1159540 UPDECI: Nonbond update at step 1159560 UPDECI: Nonbond update at step 1159580 DYNA> 1159600 2319.20000 -3779.80384 2091.86862 -5871.67246 306.58983 DYNA PROP> 20.59347 -3758.09457 2146.59062 21.70927 2133.07079 DYNA INTERN> 643.27309 911.66046 0.00000 358.92171 325.30344 DYNA EXTERN> -1850.27832 -3736.37259 0.00000 -2524.18025 0.00000 DYNA PRESS> 0.00000 -1422.04720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1159600 2319.20000 -3779.80384 2091.86862 -5871.67246 306.58983 DYNA PROP> 20.59347 -3758.09484 2146.59062 21.70900 2133.07079 DYNA INTERN> 643.27309 911.66046 0.00000 358.92171 325.30344 DYNA EXTERN> -1850.27832 -3736.37259 0.00000 -2524.18025 0.00000 DYNA PRESS> 0.00000 -1422.04720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159600 UPDECI: Nonbond update at step 1159620 UPDECI: Nonbond update at step 1159640 UPDECI: Nonbond update at step 1159660 UPDECI: Nonbond update at step 1159680 DYNA> 1159700 2319.40000 -3780.28652 2095.81904 -5876.10555 307.16881 DYNA PROP> 20.55843 -3758.57233 2150.58899 21.71419 1054.60276 DYNA INTERN> 621.03691 909.86158 0.00000 400.85673 311.19980 DYNA EXTERN> -1860.40613 -3738.17171 0.00000 -2520.48274 0.00000 DYNA PRESS> 0.00000 -703.06851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159700 UPDECI: Nonbond update at step 1159720 UPDECI: Nonbond update at step 1159740 UPDECI: Nonbond update at step 1159760 UPDECI: Nonbond update at step 1159780 DYNA> 1159800 2319.60000 -3778.48429 2034.34355 -5812.82784 298.15880 DYNA PROP> 20.94356 -3759.00297 2091.01950 19.48132 1992.42705 DYNA INTERN> 648.21757 964.44569 0.00000 388.25130 304.11201 DYNA EXTERN> -1846.20471 -3745.35850 0.00000 -2526.29121 0.00000 DYNA PRESS> 0.00000 -1328.28470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1159800 2319.60000 -3778.48429 2034.34355 -5812.82784 298.15880 DYNA PROP> 20.94356 -3758.24050 2091.01950 20.24379 1992.42705 DYNA INTERN> 648.21757 964.44569 0.00000 388.25130 304.11201 DYNA EXTERN> -1846.20471 -3745.35850 0.00000 -2526.29121 0.00000 DYNA PRESS> 0.00000 -1328.28470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159800 UPDECI: Nonbond update at step 1159820 UPDECI: Nonbond update at step 1159840 UPDECI: Nonbond update at step 1159860 UPDECI: Nonbond update at step 1159880 DYNA> 1159900 2319.80000 -3778.43262 2074.99405 -5853.42667 304.11665 DYNA PROP> 20.86041 -3758.63717 2131.94725 19.79545 2573.32684 DYNA INTERN> 668.71409 946.33682 0.00000 365.25474 298.42836 DYNA EXTERN> -1862.75060 -3731.32078 0.00000 -2538.08931 0.00000 DYNA PRESS> 0.00000 -1715.55123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1159900 UPDECI: Nonbond update at step 1159920 UPDECI: Nonbond update at step 1159940 UPDECI: Nonbond update at step 1159960 UPDECI: Nonbond update at step 1159980 DYNA> 1160000 2320.00000 -3776.54535 2037.59004 -5814.13538 298.63461 DYNA PROP> 21.38589 -3757.57616 2095.68309 18.96919 3161.59703 DYNA INTERN> 686.08341 951.63800 0.00000 368.47950 310.90399 DYNA EXTERN> -1896.11873 -3689.76403 0.00000 -2545.35753 0.00000 DYNA PRESS> 0.00000 -2107.73135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2320.00000 -3778.68453 2045.03305 -5823.71758 299.72548 AVER PROP> 21.18238 -3759.39749 2102.88747 19.28703 2111.94571 AVER INTERN> 663.21682 944.47756 0.00000 375.43505 306.79072 AVER EXTERN> -1848.11033 -3724.91186 0.00000 -2540.61553 0.00000 AVER PRESS> 0.00000 -1407.96380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2320.00000 1.49551 25.13668 25.91570 3.68410 FLUC PROP> 0.25541 0.79654 24.44989 1.31174 789.08373 FLUC INTERN> 18.54231 20.58914 0.00000 11.31643 11.69893 FLUC EXTERN> 18.98296 18.52820 0.00000 13.86428 0.00000 FLUC PRESS> 0.00000 526.05582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78671290E-03 1.78671290E-03 E AT STEP 0 : -3760.2917 -3760.2917 CORR. COEFFICIENT : 0.64752422 0.64752422 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1160000 2320.00000 -3776.54535 2037.59004 -5814.13538 298.63461 DYNA PROP> 21.38589 -3757.91135 2095.68309 18.63399 3161.59703 DYNA INTERN> 686.08341 951.63800 0.00000 368.47950 310.90399 DYNA EXTERN> -1896.11873 -3689.76403 0.00000 -2545.35753 0.00000 DYNA PRESS> 0.00000 -2107.73135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160000 UPDECI: Nonbond update at step 1160020 UPDECI: Nonbond update at step 1160040 UPDECI: Nonbond update at step 1160060 UPDECI: Nonbond update at step 1160080 DYNA> 1160100 2320.20000 -3776.05675 2057.76150 -5833.81825 301.59100 DYNA PROP> 21.34699 -3756.75107 2115.83921 19.30568 3233.10294 DYNA INTERN> 688.28323 914.07380 0.00000 370.23426 312.71026 DYNA EXTERN> -1869.69252 -3721.84664 0.00000 -2527.58064 0.00000 DYNA PRESS> 0.00000 -2155.40196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160100 UPDECI: Nonbond update at step 1160120 UPDECI: Nonbond update at step 1160140 UPDECI: Nonbond update at step 1160160 UPDECI: Nonbond update at step 1160180 DYNA> 1160200 2320.40000 -3776.67854 2021.10270 -5797.78124 296.21819 DYNA PROP> 21.19832 -3756.54695 2078.08612 20.13160 821.36212 DYNA INTERN> 645.30117 923.40799 0.00000 363.99722 311.46692 DYNA EXTERN> -1823.72508 -3697.04659 0.00000 -2521.18287 0.00000 DYNA PRESS> 0.00000 -547.57474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1160200 2320.40000 -3776.67854 2021.10270 -5797.78124 296.21819 DYNA PROP> 21.19832 -3765.87720 2078.08612 10.80134 821.36212 DYNA INTERN> 645.30117 923.40799 0.00000 363.99722 311.46692 DYNA EXTERN> -1823.72508 -3697.04659 0.00000 -2521.18287 0.00000 DYNA PRESS> 0.00000 -547.57474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160200 UPDECI: Nonbond update at step 1160220 UPDECI: Nonbond update at step 1160240 UPDECI: Nonbond update at step 1160260 UPDECI: Nonbond update at step 1160280 DYNA> 1160300 2320.60000 -3778.56959 2072.06083 -5850.63042 303.68675 DYNA PROP> 21.03973 -3757.60783 2128.78745 20.96176 1802.26263 DYNA INTERN> 654.62253 912.10346 0.00000 368.42369 293.06592 DYNA EXTERN> -1834.34511 -3709.46965 0.00000 -2535.03125 0.00000 DYNA PRESS> 0.00000 -1201.50842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160300 UPDECI: Nonbond update at step 1160320 UPDECI: Nonbond update at step 1160340 UPDECI: Nonbond update at step 1160360 UPDECI: Nonbond update at step 1160380 DYNA> 1160400 2320.80000 -3779.25607 2045.73693 -5824.99300 299.82864 DYNA PROP> 21.18331 -3759.41753 2103.22519 19.83854 2061.22907 DYNA INTERN> 668.97699 919.83143 0.00000 367.06281 308.47168 DYNA EXTERN> -1812.59436 -3734.86780 0.00000 -2541.87375 0.00000 DYNA PRESS> 0.00000 -1374.15271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1160400 2320.80000 -3779.25607 2045.73693 -5824.99300 299.82864 DYNA PROP> 21.18331 -3754.36881 2103.22519 24.88726 2061.22907 DYNA INTERN> 668.97699 919.83143 0.00000 367.06281 308.47168 DYNA EXTERN> -1812.59436 -3734.86780 0.00000 -2541.87375 0.00000 DYNA PRESS> 0.00000 -1374.15271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160400 UPDECI: Nonbond update at step 1160420 UPDECI: Nonbond update at step 1160440 UPDECI: Nonbond update at step 1160460 UPDECI: Nonbond update at step 1160480 DYNA> 1160500 2321.00000 -3779.86611 2059.10884 -5838.97495 301.78847 DYNA PROP> 21.25054 -3760.46443 2116.66296 19.40169 2653.84757 DYNA INTERN> 672.16887 952.16676 0.00000 350.25123 290.72106 DYNA EXTERN> -1846.64238 -3687.03568 0.00000 -2570.60481 0.00000 DYNA PRESS> 0.00000 -1769.23172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160500 UPDECI: Nonbond update at step 1160520 UPDECI: Nonbond update at step 1160540 UPDECI: Nonbond update at step 1160560 UPDECI: Nonbond update at step 1160580 DYNA> 1160600 2321.20000 -3780.30694 2029.48303 -5809.78997 297.44643 DYNA PROP> 20.86305 -3759.74054 2085.62448 20.56640 2319.12093 DYNA INTERN> 624.50934 938.07221 0.00000 394.71157 312.67097 DYNA EXTERN> -1795.81167 -3721.17624 0.00000 -2562.76615 0.00000 DYNA PRESS> 0.00000 -1546.08062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1160600 2321.20000 -3780.30694 2029.48303 -5809.78997 297.44643 DYNA PROP> 20.86305 -3759.59593 2085.62448 20.71101 2319.12093 DYNA INTERN> 624.50934 938.07221 0.00000 394.71157 312.67097 DYNA EXTERN> -1795.81167 -3721.17624 0.00000 -2562.76615 0.00000 DYNA PRESS> 0.00000 -1546.08062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160600 UPDECI: Nonbond update at step 1160620 UPDECI: Nonbond update at step 1160640 UPDECI: Nonbond update at step 1160660 UPDECI: Nonbond update at step 1160680 DYNA> 1160700 2321.40000 -3778.64176 2003.73658 -5782.37834 293.67296 DYNA PROP> 21.20236 -3759.94548 2062.00604 18.69628 3034.74156 DYNA INTERN> 688.24047 950.99084 0.00000 379.08335 299.82597 DYNA EXTERN> -1833.90819 -3696.28803 0.00000 -2570.32275 0.00000 DYNA PRESS> 0.00000 -2023.16104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160700 UPDECI: Nonbond update at step 1160720 UPDECI: Nonbond update at step 1160740 UPDECI: Nonbond update at step 1160760 UPDECI: Nonbond update at step 1160780 DYNA> 1160800 2321.60000 -3778.07189 2020.09283 -5798.16472 296.07018 DYNA PROP> 21.34388 -3760.13626 2078.97160 17.93563 1221.38872 DYNA INTERN> 661.76614 926.69653 0.00000 374.87406 304.07483 DYNA EXTERN> -1775.06810 -3722.22819 0.00000 -2568.27999 0.00000 DYNA PRESS> 0.00000 -814.25915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1160800 2321.60000 -3778.07189 2020.09283 -5798.16472 296.07018 DYNA PROP> 21.34388 -3761.99487 2078.97160 16.07702 1221.38872 DYNA INTERN> 661.76614 926.69653 0.00000 374.87406 304.07483 DYNA EXTERN> -1775.06810 -3722.22819 0.00000 -2568.27999 0.00000 DYNA PRESS> 0.00000 -814.25915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160800 UPDECI: Nonbond update at step 1160820 UPDECI: Nonbond update at step 1160840 UPDECI: Nonbond update at step 1160860 UPDECI: Nonbond update at step 1160880 DYNA> 1160900 2321.80000 -3779.36171 2039.82170 -5819.18341 298.96169 DYNA PROP> 21.04979 -3760.23132 2097.98936 19.13040 2874.61476 DYNA INTERN> 668.81901 959.75239 0.00000 372.18808 296.72027 DYNA EXTERN> -1798.74714 -3741.32683 0.00000 -2576.58920 0.00000 DYNA PRESS> 0.00000 -1916.40984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1160900 UPDECI: Nonbond update at step 1160920 UPDECI: Nonbond update at step 1160940 UPDECI: Nonbond update at step 1160960 UPDECI: Nonbond update at step 1160980 DYNA> 1161000 2322.00000 -3779.63940 2013.93104 -5793.57044 295.16709 DYNA PROP> 20.77794 -3760.15379 2071.01883 19.48561 1738.06590 DYNA INTERN> 639.56916 968.79154 0.00000 387.19713 311.14739 DYNA EXTERN> -1815.08284 -3707.92603 0.00000 -2577.26679 0.00000 DYNA PRESS> 0.00000 -1158.71060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2322.00000 -3778.22546 2039.89530 -5818.12076 298.97248 AVER PROP> 21.20610 -3758.94759 2097.71804 19.27788 2158.44686 AVER INTERN> 663.75399 935.90828 0.00000 373.52601 302.89606 AVER EXTERN> -1828.33678 -3710.80893 0.00000 -2555.05939 0.00000 AVER PRESS> 0.00000 -1438.96457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2322.00000 1.80465 25.43330 25.92698 3.72757 FLUC PROP> 0.23640 1.43309 24.75831 1.26358 777.22292 FLUC INTERN> 19.79502 19.80738 0.00000 11.88659 11.29741 FLUC EXTERN> 30.07015 15.80511 0.00000 18.62887 0.00000 FLUC PRESS> 0.00000 518.14861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.19707569E-03 -4.19707569E-03 E AT STEP 0 : -3756.8469 -3756.8469 CORR. COEFFICIENT : -0.84543713 -0.84543713 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1161000 2322.00000 -3779.63940 2013.93104 -5793.57044 295.16709 DYNA PROP> 20.77794 -3754.55146 2071.01883 25.08794 1738.06590 DYNA INTERN> 639.56916 968.79154 0.00000 387.19713 311.14739 DYNA EXTERN> -1815.08284 -3707.92603 0.00000 -2577.26679 0.00000 DYNA PRESS> 0.00000 -1158.71060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161000 UPDECI: Nonbond update at step 1161020 UPDECI: Nonbond update at step 1161040 UPDECI: Nonbond update at step 1161060 UPDECI: Nonbond update at step 1161080 DYNA> 1161100 2322.20000 -3779.56392 2051.85045 -5831.41437 300.72466 DYNA PROP> 20.77086 -3758.81161 2107.92813 20.75231 1354.53990 DYNA INTERN> 646.50056 945.92798 0.00000 361.43678 322.41146 DYNA EXTERN> -1828.32002 -3730.28077 0.00000 -2549.09035 0.00000 DYNA PRESS> 0.00000 -903.02660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161100 UPDECI: Nonbond update at step 1161120 UPDECI: Nonbond update at step 1161140 UPDECI: Nonbond update at step 1161160 UPDECI: Nonbond update at step 1161180 DYNA> 1161200 2322.40000 -3775.09433 2004.75798 -5779.85231 293.82266 DYNA PROP> 21.62501 -3758.49908 2064.69250 16.59525 1649.54738 DYNA INTERN> 669.03774 961.54004 0.00000 383.45579 316.71791 DYNA EXTERN> -1822.11565 -3730.84926 0.00000 -2557.63887 0.00000 DYNA PRESS> 0.00000 -1099.69825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1161200 2322.40000 -3775.09433 2004.75798 -5779.85231 293.82266 DYNA PROP> 21.62501 -3756.00198 2064.69250 19.09236 1649.54738 DYNA INTERN> 669.03774 961.54004 0.00000 383.45579 316.71791 DYNA EXTERN> -1822.11565 -3730.84926 0.00000 -2557.63887 0.00000 DYNA PRESS> 0.00000 -1099.69825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161200 UPDECI: Nonbond update at step 1161220 UPDECI: Nonbond update at step 1161240 UPDECI: Nonbond update at step 1161260 UPDECI: Nonbond update at step 1161280 DYNA> 1161300 2322.60000 -3777.42363 2032.16433 -5809.58795 297.83941 DYNA PROP> 20.93860 -3757.05101 2089.61367 20.37261 4013.41128 DYNA INTERN> 666.97473 954.79077 0.00000 374.36073 310.63944 DYNA EXTERN> -1852.07326 -3703.96548 0.00000 -2560.31488 0.00000 DYNA PRESS> 0.00000 -2675.60752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161300 UPDECI: Nonbond update at step 1161320 UPDECI: Nonbond update at step 1161340 UPDECI: Nonbond update at step 1161360 UPDECI: Nonbond update at step 1161380 DYNA> 1161400 2322.80000 -3776.31147 2064.29384 -5840.60531 302.54839 DYNA PROP> 21.15017 -3756.67053 2122.55209 19.64094 2011.02880 DYNA INTERN> 648.09323 954.81839 0.00000 382.22860 283.25466 DYNA EXTERN> -1833.11035 -3745.29401 0.00000 -2530.59584 0.00000 DYNA PRESS> 0.00000 -1340.68586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1161400 2322.80000 -3776.31147 2064.29384 -5840.60531 302.54839 DYNA PROP> 21.15017 -3752.01173 2122.55209 24.29974 2011.02880 DYNA INTERN> 648.09323 954.81839 0.00000 382.22860 283.25466 DYNA EXTERN> -1833.11035 -3745.29401 0.00000 -2530.59584 0.00000 DYNA PRESS> 0.00000 -1340.68586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161400 UPDECI: Nonbond update at step 1161420 UPDECI: Nonbond update at step 1161440 UPDECI: Nonbond update at step 1161460 UPDECI: Nonbond update at step 1161480 DYNA> 1161500 2323.00000 -3774.36369 2027.99834 -5802.36203 297.22883 DYNA PROP> 21.30774 -3755.78391 2086.76841 18.57978 2514.59760 DYNA INTERN> 667.34191 951.46750 0.00000 408.11679 291.27069 DYNA EXTERN> -1887.68293 -3718.20908 0.00000 -2514.66692 0.00000 DYNA PRESS> 0.00000 -1676.39840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161500 UPDECI: Nonbond update at step 1161520 UPDECI: Nonbond update at step 1161540 UPDECI: Nonbond update at step 1161560 UPDECI: Nonbond update at step 1161580 DYNA> 1161600 2323.20000 -3774.97016 2029.56798 -5804.53815 297.45888 DYNA PROP> 21.41665 -3755.54786 2088.02157 19.42230 2058.96218 DYNA INTERN> 689.21635 939.19263 0.00000 381.69321 313.15141 DYNA EXTERN> -1855.91858 -3763.03974 0.00000 -2508.83343 0.00000 DYNA PRESS> 0.00000 -1372.64145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1161600 2323.20000 -3774.97016 2029.56798 -5804.53815 297.45888 DYNA PROP> 21.41665 -3746.01149 2088.02157 28.95867 2058.96218 DYNA INTERN> 689.21635 939.19263 0.00000 381.69321 313.15141 DYNA EXTERN> -1855.91858 -3763.03974 0.00000 -2508.83343 0.00000 DYNA PRESS> 0.00000 -1372.64145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161600 UPDECI: Nonbond update at step 1161620 UPDECI: Nonbond update at step 1161640 UPDECI: Nonbond update at step 1161660 UPDECI: Nonbond update at step 1161680 DYNA> 1161700 2323.40000 -3775.43704 2097.40832 -5872.84537 307.40174 DYNA PROP> 21.27860 -3755.61761 2155.40788 19.81943 1826.23221 DYNA INTERN> 668.52132 917.41306 0.00000 376.88788 330.21635 DYNA EXTERN> -1878.46396 -3777.42233 0.00000 -2509.99769 0.00000 DYNA PRESS> 0.00000 -1217.48814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161700 UPDECI: Nonbond update at step 1161720 UPDECI: Nonbond update at step 1161740 UPDECI: Nonbond update at step 1161760 UPDECI: Nonbond update at step 1161780 DYNA> 1161800 2323.60000 -3775.55014 2083.20150 -5858.75164 305.31955 DYNA PROP> 21.14740 -3755.55018 2140.81987 19.99995 1935.25085 DYNA INTERN> 681.09471 944.97916 0.00000 358.99701 286.12660 DYNA EXTERN> -1868.75969 -3751.62346 0.00000 -2509.56597 0.00000 DYNA PRESS> 0.00000 -1290.16724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99227 OLD TEMPERATURE - 305.3196 NEW TEMPERATURE - 300.6198 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608941E-02 -1.12755509E-02 54.842220 VELOCITY : -1.98172622E-14 3.15085461E-14 1.68162215E-05 ANGULAR MOMENTUM : 1.0710874 -1.2369996 1.12360901E-08 KINETIC ENERGY : 4.00710646E-06 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1161800 2323.60000 -3807.61633 2051.13530 -5858.75164 300.61984 DYNA PROP> 21.14740 -3788.39844 2108.74438 19.21790 1931.15569 DYNA INTERN> 681.09471 944.97916 0.00000 358.99701 286.12660 DYNA EXTERN> -1868.75969 -3751.62346 0.00000 -2509.56597 0.00000 DYNA PRESS> 0.00000 -1287.43713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161800 UPDECI: Nonbond update at step 1161820 UPDECI: Nonbond update at step 1161840 UPDECI: Nonbond update at step 1161860 UPDECI: Nonbond update at step 1161880 DYNA> 1161900 2323.80000 -3806.86178 2042.07624 -5848.93802 299.29212 DYNA PROP> 21.22851 -3788.54353 2100.44173 18.31825 1974.00098 DYNA INTERN> 667.27671 988.11693 0.00000 353.69621 292.02970 DYNA EXTERN> -1859.25463 -3771.07536 0.00000 -2519.72757 0.00000 DYNA PRESS> 0.00000 -1316.00066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1161900 UPDECI: Nonbond update at step 1161920 UPDECI: Nonbond update at step 1161940 UPDECI: Nonbond update at step 1161960 UPDECI: Nonbond update at step 1161980 DYNA> 1162000 2324.00000 -3807.84034 2034.61329 -5842.45363 298.19834 DYNA PROP> 20.99825 -3788.26064 2091.22603 19.57970 2110.75510 DYNA INTERN> 673.01446 920.04048 0.00000 370.60750 299.54126 DYNA EXTERN> -1847.82438 -3716.41368 0.00000 -2541.41927 0.00000 DYNA PRESS> 0.00000 -1407.17007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2324.00000 -3782.49258 2046.48375 -5828.97633 299.93810 AVER PROP> 21.16605 -3763.21466 2104.32385 19.27792 1965.71273 AVER INTERN> 662.46971 943.20456 0.00000 375.08491 307.23616 AVER EXTERN> -1847.25598 -3739.83466 0.00000 -2529.88103 0.00000 AVER PRESS> 0.00000 -1310.47515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2324.00000 12.52952 25.23263 26.40558 3.69816 FLUC PROP> 0.23468 12.57988 24.72813 1.21533 695.66978 FLUC INTERN> 18.07732 20.10775 0.00000 16.00681 13.09369 FLUC EXTERN> 25.76161 24.39441 0.00000 21.70680 0.00000 FLUC PRESS> 0.00000 463.77985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.68195885E-02 -2.68195885E-02 E AT STEP 0 : -3749.7915 -3749.7915 CORR. COEFFICIENT : -0.61543865 -0.61543865 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1162000 2324.00000 -3807.84034 2034.61329 -5842.45363 298.19834 DYNA PROP> 20.99825 -3785.85787 2091.22603 21.98247 2110.75510 DYNA INTERN> 673.01446 920.04048 0.00000 370.60750 299.54126 DYNA EXTERN> -1847.82438 -3716.41368 0.00000 -2541.41927 0.00000 DYNA PRESS> 0.00000 -1407.17007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162000 UPDECI: Nonbond update at step 1162020 UPDECI: Nonbond update at step 1162040 UPDECI: Nonbond update at step 1162060 UPDECI: Nonbond update at step 1162080 DYNA> 1162100 2324.20000 -3810.42554 2069.35866 -5879.78421 303.29071 DYNA PROP> 20.76740 -3789.85309 2125.10791 20.57245 2407.48609 DYNA INTERN> 637.18089 928.44527 0.00000 382.06754 302.90680 DYNA EXTERN> -1835.26360 -3730.19697 0.00000 -2564.92413 0.00000 DYNA PRESS> 0.00000 -1604.99073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162100 UPDECI: Nonbond update at step 1162120 UPDECI: Nonbond update at step 1162140 UPDECI: Nonbond update at step 1162160 UPDECI: Nonbond update at step 1162180 DYNA> 1162200 2324.40000 -3808.77132 2021.07358 -5829.84489 296.21392 DYNA PROP> 21.12220 -3790.42244 2078.55349 18.34888 2061.65789 DYNA INTERN> 667.30626 944.60159 0.00000 369.40077 326.92259 DYNA EXTERN> -1834.65087 -3735.05670 0.00000 -2568.36854 0.00000 DYNA PRESS> 0.00000 -1374.43859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1162200 2324.40000 -3808.77132 2021.07358 -5829.84489 296.21392 DYNA PROP> 21.12220 -3789.05338 2078.55349 19.71794 2061.65789 DYNA INTERN> 667.30626 944.60159 0.00000 369.40077 326.92259 DYNA EXTERN> -1834.65087 -3735.05670 0.00000 -2568.36854 0.00000 DYNA PRESS> 0.00000 -1374.43859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162200 UPDECI: Nonbond update at step 1162220 UPDECI: Nonbond update at step 1162240 UPDECI: Nonbond update at step 1162260 UPDECI: Nonbond update at step 1162280 DYNA> 1162300 2324.60000 -3806.74732 2011.92931 -5818.67663 294.87371 DYNA PROP> 21.73921 -3790.65791 2071.83311 16.08941 2679.28677 DYNA INTERN> 695.26761 966.45797 0.00000 354.17703 288.78236 DYNA EXTERN> -1839.18965 -3723.04119 0.00000 -2561.13077 0.00000 DYNA PRESS> 0.00000 -1786.19118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162300 UPDECI: Nonbond update at step 1162320 UPDECI: Nonbond update at step 1162340 UPDECI: Nonbond update at step 1162360 UPDECI: Nonbond update at step 1162380 DYNA> 1162400 2324.80000 -3808.61233 1992.05466 -5800.66699 291.96083 DYNA PROP> 21.20430 -3789.98592 2050.00452 18.62641 1745.33947 DYNA INTERN> 673.48261 937.50751 0.00000 376.19948 316.44659 DYNA EXTERN> -1810.97744 -3751.36310 0.00000 -2541.96265 0.00000 DYNA PRESS> 0.00000 -1163.55965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1162400 2324.80000 -3808.61233 1992.05466 -5800.66699 291.96083 DYNA PROP> 21.20430 -3786.13830 2050.00452 22.47403 1745.33947 DYNA INTERN> 673.48261 937.50751 0.00000 376.19948 316.44659 DYNA EXTERN> -1810.97744 -3751.36310 0.00000 -2541.96265 0.00000 DYNA PRESS> 0.00000 -1163.55965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162400 UPDECI: Nonbond update at step 1162420 UPDECI: Nonbond update at step 1162440 UPDECI: Nonbond update at step 1162460 UPDECI: Nonbond update at step 1162480 DYNA> 1162500 2325.00000 -3810.06325 2036.85361 -5846.91686 298.52668 DYNA PROP> 20.94931 -3790.39557 2093.71952 19.66768 3588.53372 DYNA INTERN> 673.29199 933.29865 0.00000 375.06061 303.08807 DYNA EXTERN> -1859.18396 -3704.55648 0.00000 -2567.91574 0.00000 DYNA PRESS> 0.00000 -2392.35581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162500 UPDECI: Nonbond update at step 1162520 UPDECI: Nonbond update at step 1162540 UPDECI: Nonbond update at step 1162560 UPDECI: Nonbond update at step 1162580 DYNA> 1162600 2325.20000 -3808.82542 2023.16817 -5831.99358 296.52091 DYNA PROP> 21.19014 -3789.18124 2080.41478 19.64418 2675.50176 DYNA INTERN> 689.25568 942.35092 0.00000 376.52793 306.80759 DYNA EXTERN> -1831.26798 -3770.15089 0.00000 -2545.51684 0.00000 DYNA PRESS> 0.00000 -1783.66784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1162600 2325.20000 -3808.82542 2023.16817 -5831.99358 296.52091 DYNA PROP> 21.19014 -3795.75198 2080.41478 13.07343 2675.50176 DYNA INTERN> 689.25568 942.35092 0.00000 376.52793 306.80759 DYNA EXTERN> -1831.26798 -3770.15089 0.00000 -2545.51684 0.00000 DYNA PRESS> 0.00000 -1783.66784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162600 UPDECI: Nonbond update at step 1162620 UPDECI: Nonbond update at step 1162640 UPDECI: Nonbond update at step 1162660 UPDECI: Nonbond update at step 1162680 DYNA> 1162700 2325.40000 -3808.34243 2012.46147 -5820.80391 294.95171 DYNA PROP> 21.18588 -3789.23178 2069.91437 19.11066 1954.58190 DYNA INTERN> 682.00514 919.29222 0.00000 382.49792 301.66841 DYNA EXTERN> -1811.50177 -3752.47274 0.00000 -2542.29310 0.00000 DYNA PRESS> 0.00000 -1303.05460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162700 UPDECI: Nonbond update at step 1162720 UPDECI: Nonbond update at step 1162740 UPDECI: Nonbond update at step 1162760 UPDECI: Nonbond update at step 1162780 DYNA> 1162800 2325.60000 -3805.98365 2002.08330 -5808.06695 293.43065 DYNA PROP> 21.64996 -3788.66914 2061.79096 17.31451 75.19963 DYNA INTERN> 683.97849 924.91948 0.00000 374.27344 279.93293 DYNA EXTERN> -1842.33319 -3685.79839 0.00000 -2543.03969 0.00000 DYNA PRESS> 0.00000 -50.13309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1162800 2325.60000 -3805.98365 2002.08330 -5808.06695 293.43065 DYNA PROP> 21.64996 -3784.23748 2061.79096 21.74617 75.19963 DYNA INTERN> 683.97849 924.91948 0.00000 374.27344 279.93293 DYNA EXTERN> -1842.33319 -3685.79839 0.00000 -2543.03969 0.00000 DYNA PRESS> 0.00000 -50.13309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162800 UPDECI: Nonbond update at step 1162820 UPDECI: Nonbond update at step 1162840 UPDECI: Nonbond update at step 1162860 UPDECI: Nonbond update at step 1162880 DYNA> 1162900 2325.80000 -3810.30507 2052.27202 -5862.57708 300.78644 DYNA PROP> 21.11498 -3789.44330 2109.27905 20.86177 2544.81795 DYNA INTERN> 657.93740 933.27228 0.00000 377.00290 295.05641 DYNA EXTERN> -1867.37670 -3710.19751 0.00000 -2548.27186 0.00000 DYNA PRESS> 0.00000 -1696.54530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1162900 UPDECI: Nonbond update at step 1162920 UPDECI: Nonbond update at step 1162940 UPDECI: Nonbond update at step 1162960 UPDECI: Nonbond update at step 1162980 DYNA> 1163000 2326.00000 -3807.34720 2041.81276 -5849.15995 299.25351 DYNA PROP> 21.38262 -3788.51098 2100.57892 18.83622 1380.11382 DYNA INTERN> 681.29460 908.00461 0.00000 367.55945 325.98979 DYNA EXTERN> -1870.07355 -3726.00753 0.00000 -2535.92733 0.00000 DYNA PRESS> 0.00000 -920.07588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2326.00000 -3808.72548 2033.86694 -5842.59242 298.08895 AVER PROP> 21.13577 -3789.55814 2091.37906 19.16734 2137.90279 AVER INTERN> 667.73732 933.71022 0.00000 371.73750 301.80018 AVER EXTERN> -1835.48488 -3729.70942 0.00000 -2552.38334 0.00000 AVER PRESS> 0.00000 -1425.26853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2326.00000 1.19291 26.16759 26.86472 3.83519 FLUC PROP> 0.23172 0.64509 25.56946 1.16370 818.27244 FLUC INTERN> 18.99742 19.03440 0.00000 14.19135 11.66918 FLUC EXTERN> 19.69023 17.41048 0.00000 10.19133 0.00000 FLUC PRESS> 0.00000 545.51496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36246490E-03 1.36246490E-03 E AT STEP 0 : -3790.2401 -3790.2401 CORR. COEFFICIENT : 0.60969786 0.60969786 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1163000 2326.00000 -3807.34720 2041.81276 -5849.15995 299.25351 DYNA PROP> 21.38262 -3792.09844 2100.57892 15.24875 1380.11382 DYNA INTERN> 681.29460 908.00461 0.00000 367.55945 325.98979 DYNA EXTERN> -1870.07355 -3726.00753 0.00000 -2535.92733 0.00000 DYNA PRESS> 0.00000 -920.07588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163000 UPDECI: Nonbond update at step 1163020 UPDECI: Nonbond update at step 1163040 UPDECI: Nonbond update at step 1163060 UPDECI: Nonbond update at step 1163080 DYNA> 1163100 2326.20000 -3807.94637 2047.60287 -5855.54924 300.10212 DYNA PROP> 21.26768 -3788.68128 2105.68509 19.26509 3045.89922 DYNA INTERN> 656.78156 939.99294 0.00000 386.40096 302.67123 DYNA EXTERN> -1882.54506 -3724.14290 0.00000 -2534.70797 0.00000 DYNA PRESS> 0.00000 -2030.59948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163100 UPDECI: Nonbond update at step 1163120 UPDECI: Nonbond update at step 1163140 UPDECI: Nonbond update at step 1163160 UPDECI: Nonbond update at step 1163180 DYNA> 1163200 2326.40000 -3809.43238 2071.11673 -5880.54911 303.54838 DYNA PROP> 21.38852 -3789.19627 2129.45209 20.23611 2157.14929 DYNA INTERN> 653.16285 910.69305 0.00000 360.11153 291.34707 DYNA EXTERN> -1849.00153 -3711.02416 0.00000 -2535.83791 0.00000 DYNA PRESS> 0.00000 -1438.09953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1163200 2326.40000 -3809.43238 2071.11673 -5880.54911 303.54838 DYNA PROP> 21.38852 -3782.17505 2129.45209 27.25733 2157.14929 DYNA INTERN> 653.16285 910.69305 0.00000 360.11153 291.34707 DYNA EXTERN> -1849.00153 -3711.02416 0.00000 -2535.83791 0.00000 DYNA PRESS> 0.00000 -1438.09953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163200 UPDECI: Nonbond update at step 1163220 UPDECI: Nonbond update at step 1163240 UPDECI: Nonbond update at step 1163260 UPDECI: Nonbond update at step 1163280 DYNA> 1163300 2326.60000 -3810.67897 2057.67767 -5868.35664 301.57871 DYNA PROP> 21.19742 -3789.85693 2115.64907 20.82205 3229.01164 DYNA INTERN> 685.48207 900.74767 0.00000 369.72170 317.00587 DYNA EXTERN> -1854.80949 -3728.40808 0.00000 -2558.09639 0.00000 DYNA PRESS> 0.00000 -2152.67442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163300 UPDECI: Nonbond update at step 1163320 UPDECI: Nonbond update at step 1163340 UPDECI: Nonbond update at step 1163360 UPDECI: Nonbond update at step 1163380 DYNA> 1163400 2326.80000 -3807.39974 2016.91885 -5824.31860 295.60499 DYNA PROP> 21.70318 -3788.57342 2076.84454 18.82633 2259.05636 DYNA INTERN> 689.50141 936.23689 0.00000 381.08165 298.62138 DYNA EXTERN> -1880.91541 -3701.25909 0.00000 -2547.58543 0.00000 DYNA PRESS> 0.00000 -1506.03757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1163400 2326.80000 -3807.39974 2016.91885 -5824.31860 295.60499 DYNA PROP> 21.70318 -3785.05404 2076.84454 22.34570 2259.05636 DYNA INTERN> 689.50141 936.23689 0.00000 381.08165 298.62138 DYNA EXTERN> -1880.91541 -3701.25909 0.00000 -2547.58543 0.00000 DYNA PRESS> 0.00000 -1506.03757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163400 UPDECI: Nonbond update at step 1163420 UPDECI: Nonbond update at step 1163440 UPDECI: Nonbond update at step 1163460 UPDECI: Nonbond update at step 1163480 DYNA> 1163500 2327.00000 -3809.37716 2059.51614 -5868.89330 301.84816 DYNA PROP> 21.25155 -3788.12048 2117.17692 21.25669 2850.56831 DYNA INTERN> 667.98260 908.65583 0.00000 358.55727 310.16512 DYNA EXTERN> -1828.64919 -3748.31648 0.00000 -2537.28846 0.00000 DYNA PRESS> 0.00000 -1900.37887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163500 UPDECI: Nonbond update at step 1163520 UPDECI: Nonbond update at step 1163540 UPDECI: Nonbond update at step 1163560 UPDECI: Nonbond update at step 1163580 DYNA> 1163600 2327.20000 -3806.38655 2061.78063 -5868.16718 302.18005 DYNA PROP> 21.42560 -3787.85840 2121.67188 18.52815 1808.83649 DYNA INTERN> 678.57885 955.39404 0.00000 376.50019 276.44067 DYNA EXTERN> -1861.58173 -3748.23793 0.00000 -2545.26128 0.00000 DYNA PRESS> 0.00000 -1205.89099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1163600 2327.20000 -3806.38655 2061.78063 -5868.16718 302.18005 DYNA PROP> 21.42560 -3789.44158 2121.67188 16.94497 1808.83649 DYNA INTERN> 678.57885 955.39404 0.00000 376.50019 276.44067 DYNA EXTERN> -1861.58173 -3748.23793 0.00000 -2545.26128 0.00000 DYNA PRESS> 0.00000 -1205.89099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163600 UPDECI: Nonbond update at step 1163620 UPDECI: Nonbond update at step 1163640 UPDECI: Nonbond update at step 1163660 UPDECI: Nonbond update at step 1163680 DYNA> 1163700 2327.40000 -3806.66356 2016.44077 -5823.10433 295.53492 DYNA PROP> 21.59779 -3787.99134 2075.98397 18.67222 1921.07979 DYNA INTERN> 673.82584 941.50179 0.00000 394.76221 297.15515 DYNA EXTERN> -1843.82199 -3747.93148 0.00000 -2538.59585 0.00000 DYNA PRESS> 0.00000 -1280.71986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163700 UPDECI: Nonbond update at step 1163720 UPDECI: Nonbond update at step 1163740 UPDECI: Nonbond update at step 1163760 UPDECI: Nonbond update at step 1163780 DYNA> 1163800 2327.60000 -3806.19128 2008.39783 -5814.58911 294.35613 DYNA PROP> 21.54074 -3787.87131 2068.03830 18.31997 2098.93280 DYNA INTERN> 685.29501 954.35236 0.00000 376.66836 296.99553 DYNA EXTERN> -1866.51061 -3710.26662 0.00000 -2551.12314 0.00000 DYNA PRESS> 0.00000 -1399.28854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1163800 2327.60000 -3806.19128 2008.39783 -5814.58911 294.35613 DYNA PROP> 21.54074 -3786.03788 2068.03830 20.15340 2098.93280 DYNA INTERN> 685.29501 954.35236 0.00000 376.66836 296.99553 DYNA EXTERN> -1866.51061 -3710.26662 0.00000 -2551.12314 0.00000 DYNA PRESS> 0.00000 -1399.28854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163800 UPDECI: Nonbond update at step 1163820 UPDECI: Nonbond update at step 1163840 UPDECI: Nonbond update at step 1163860 UPDECI: Nonbond update at step 1163880 DYNA> 1163900 2327.80000 -3807.80015 2030.22316 -5838.02331 297.55491 DYNA PROP> 21.54396 -3788.03193 2088.79322 19.76822 2146.40015 DYNA INTERN> 689.49672 896.67381 0.00000 371.43119 313.69910 DYNA EXTERN> -1832.48440 -3720.07628 0.00000 -2556.76345 0.00000 DYNA PRESS> 0.00000 -1430.93343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1163900 UPDECI: Nonbond update at step 1163920 UPDECI: Nonbond update at step 1163940 UPDECI: Nonbond update at step 1163960 UPDECI: Nonbond update at step 1163980 DYNA> 1164000 2328.00000 -3806.35096 2052.21296 -5858.56392 300.77779 DYNA PROP> 21.68823 -3787.73746 2111.81766 18.61350 2814.11684 DYNA INTERN> 680.40356 919.34327 0.00000 361.12025 293.90206 DYNA EXTERN> -1848.22239 -3714.67134 0.00000 -2550.43933 0.00000 DYNA PRESS> 0.00000 -1876.07789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2328.00000 -3807.93114 2032.22466 -5840.15580 297.84825 AVER PROP> 21.36393 -3788.36103 2090.93101 19.57011 2118.89359 AVER INTERN> 673.63161 929.62883 0.00000 376.95803 302.07811 AVER EXTERN> -1846.67877 -3732.04378 0.00000 -2543.72983 0.00000 AVER PRESS> 0.00000 -1412.59572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2328.00000 1.22568 24.01370 24.70050 3.51951 FLUC PROP> 0.22848 0.62132 23.39955 1.16252 788.42972 FLUC INTERN> 17.61818 20.84634 0.00000 12.26562 12.78558 FLUC EXTERN> 22.00571 18.79308 0.00000 8.25728 0.00000 FLUC PRESS> 0.00000 525.61981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54277073E-03 1.54277073E-03 E AT STEP 0 : -3789.1332 -3789.1332 CORR. COEFFICIENT : 0.71678980 0.71678980 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1164000 2328.00000 -3806.35096 2052.21296 -5858.56392 300.77779 DYNA PROP> 21.68823 -3785.01662 2111.81766 21.33434 2814.11684 DYNA INTERN> 680.40356 919.34327 0.00000 361.12025 293.90206 DYNA EXTERN> -1848.22239 -3714.67134 0.00000 -2550.43933 0.00000 DYNA PRESS> 0.00000 -1876.07789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164000 UPDECI: Nonbond update at step 1164020 UPDECI: Nonbond update at step 1164040 UPDECI: Nonbond update at step 1164060 UPDECI: Nonbond update at step 1164080 DYNA> 1164100 2328.20000 -3807.79183 2022.91880 -5830.71063 296.48436 DYNA PROP> 21.34410 -3788.22871 2081.79576 19.56311 2056.67274 DYNA INTERN> 668.90189 923.71443 0.00000 370.18537 286.45612 DYNA EXTERN> -1805.86684 -3726.85369 0.00000 -2547.24790 0.00000 DYNA PRESS> 0.00000 -1371.11516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164100 UPDECI: Nonbond update at step 1164120 UPDECI: Nonbond update at step 1164140 UPDECI: Nonbond update at step 1164160 UPDECI: Nonbond update at step 1164180 DYNA> 1164200 2328.40000 -3806.99722 1987.80293 -5794.80015 291.33768 DYNA PROP> 21.65356 -3787.98660 2047.62086 19.01062 1514.61547 DYNA INTERN> 699.47882 934.67754 0.00000 361.42721 297.04470 DYNA EXTERN> -1834.75911 -3713.14478 0.00000 -2539.52454 0.00000 DYNA PRESS> 0.00000 -1009.74364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1164200 2328.40000 -3806.99722 1987.80293 -5794.80015 291.33768 DYNA PROP> 21.65356 -3787.03105 2047.62086 19.96618 1514.61547 DYNA INTERN> 699.47882 934.67754 0.00000 361.42721 297.04470 DYNA EXTERN> -1834.75911 -3713.14478 0.00000 -2539.52454 0.00000 DYNA PRESS> 0.00000 -1009.74364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164200 UPDECI: Nonbond update at step 1164220 UPDECI: Nonbond update at step 1164240 UPDECI: Nonbond update at step 1164260 UPDECI: Nonbond update at step 1164280 DYNA> 1164300 2328.60000 -3807.62847 2019.90226 -5827.53074 296.04225 DYNA PROP> 21.38071 -3788.31046 2078.56267 19.31801 1413.66464 DYNA INTERN> 670.48558 915.34269 0.00000 388.17038 307.28634 DYNA EXTERN> -1834.36962 -3724.96687 0.00000 -2549.47924 0.00000 DYNA PRESS> 0.00000 -942.44309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164300 UPDECI: Nonbond update at step 1164320 UPDECI: Nonbond update at step 1164340 UPDECI: Nonbond update at step 1164360 UPDECI: Nonbond update at step 1164380 DYNA> 1164400 2328.80000 -3806.09813 1995.80614 -5801.90427 292.51066 DYNA PROP> 21.69598 -3788.16387 2055.78153 17.93426 2818.70515 DYNA INTERN> 672.38957 930.03978 0.00000 405.01048 302.58499 DYNA EXTERN> -1812.77236 -3729.89373 0.00000 -2569.26300 0.00000 DYNA PRESS> 0.00000 -1879.13677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1164400 2328.80000 -3806.09813 1995.80614 -5801.90427 292.51066 DYNA PROP> 21.69598 -3788.34640 2055.78153 17.75172 2818.70515 DYNA INTERN> 672.38957 930.03978 0.00000 405.01048 302.58499 DYNA EXTERN> -1812.77236 -3729.89373 0.00000 -2569.26300 0.00000 DYNA PRESS> 0.00000 -1879.13677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164400 UPDECI: Nonbond update at step 1164420 UPDECI: Nonbond update at step 1164440 UPDECI: Nonbond update at step 1164460 UPDECI: Nonbond update at step 1164480 DYNA> 1164500 2329.00000 -3807.74137 2012.33531 -5820.07668 294.93322 DYNA PROP> 21.42125 -3788.11517 2070.98697 19.62619 2239.23446 DYNA INTERN> 674.58591 932.01927 0.00000 359.42534 273.58015 DYNA EXTERN> -1776.79904 -3709.60145 0.00000 -2573.28685 0.00000 DYNA PRESS> 0.00000 -1492.82297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164500 UPDECI: Nonbond update at step 1164520 UPDECI: Nonbond update at step 1164540 UPDECI: Nonbond update at step 1164560 UPDECI: Nonbond update at step 1164580 DYNA> 1164600 2329.20000 -3809.14062 2035.64031 -5844.78093 298.34886 DYNA PROP> 21.14800 -3788.32394 2093.56358 20.81668 2679.17143 DYNA INTERN> 667.90184 923.58853 0.00000 385.71879 289.65627 DYNA EXTERN> -1799.81992 -3736.23532 0.00000 -2575.59112 0.00000 DYNA PRESS> 0.00000 -1786.11429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1164600 2329.20000 -3809.14062 2035.64031 -5844.78093 298.34886 DYNA PROP> 21.14800 -3793.78733 2093.56358 15.35329 2679.17143 DYNA INTERN> 667.90184 923.58853 0.00000 385.71879 289.65627 DYNA EXTERN> -1799.81992 -3736.23532 0.00000 -2575.59112 0.00000 DYNA PRESS> 0.00000 -1786.11429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164600 UPDECI: Nonbond update at step 1164620 UPDECI: Nonbond update at step 1164640 UPDECI: Nonbond update at step 1164660 UPDECI: Nonbond update at step 1164680 DYNA> 1164700 2329.40000 -3806.67758 2009.27987 -5815.95745 294.48540 DYNA PROP> 21.72997 -3787.71802 2068.97150 18.95956 3400.69871 DYNA INTERN> 706.24251 913.06215 0.00000 392.27942 288.11783 DYNA EXTERN> -1817.35439 -3730.47510 0.00000 -2567.82988 0.00000 DYNA PRESS> 0.00000 -2267.13247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164700 UPDECI: Nonbond update at step 1164720 UPDECI: Nonbond update at step 1164740 UPDECI: Nonbond update at step 1164760 UPDECI: Nonbond update at step 1164780 DYNA> 1164800 2329.60000 -3808.96742 2031.65702 -5840.62444 297.76506 DYNA PROP> 21.12527 -3786.95729 2088.86917 22.01013 1010.07673 DYNA INTERN> 675.24819 912.11297 0.00000 378.33226 281.41373 DYNA EXTERN> -1815.54688 -3720.72635 0.00000 -2551.45836 0.00000 DYNA PRESS> 0.00000 -673.38449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1164800 2329.60000 -3808.96742 2031.65702 -5840.62444 297.76506 DYNA PROP> 21.12527 -3784.43060 2088.86917 24.53683 1010.07673 DYNA INTERN> 675.24819 912.11297 0.00000 378.33226 281.41373 DYNA EXTERN> -1815.54688 -3720.72635 0.00000 -2551.45836 0.00000 DYNA PRESS> 0.00000 -673.38449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164800 UPDECI: Nonbond update at step 1164820 UPDECI: Nonbond update at step 1164840 UPDECI: Nonbond update at step 1164860 UPDECI: Nonbond update at step 1164880 DYNA> 1164900 2329.80000 -3809.06802 2066.34107 -5875.40908 302.84844 DYNA PROP> 21.08397 -3786.79728 2123.53638 22.27074 1608.00686 DYNA INTERN> 657.73960 955.34128 0.00000 351.77591 285.29237 DYNA EXTERN> -1843.26619 -3727.56757 0.00000 -2554.72448 0.00000 DYNA PRESS> 0.00000 -1072.00458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1164900 UPDECI: Nonbond update at step 1164920 UPDECI: Nonbond update at step 1164940 UPDECI: Nonbond update at step 1164960 UPDECI: Nonbond update at step 1164980 DYNA> 1165000 2330.00000 -3807.46361 2050.35353 -5857.81714 300.50527 DYNA PROP> 21.45825 -3787.09958 2109.31845 20.36403 2004.13804 DYNA INTERN> 667.55321 898.80815 0.00000 395.73628 291.77175 DYNA EXTERN> -1815.98185 -3741.34000 0.00000 -2554.36468 0.00000 DYNA PRESS> 0.00000 -1336.09203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2330.00000 -3807.48559 2026.27399 -5833.75958 296.97610 AVER PROP> 21.40404 -3787.80588 2085.30170 19.67971 2098.44056 AVER INTERN> 670.59010 932.19256 0.00000 374.70516 297.06933 AVER EXTERN> -1826.49668 -3722.81908 0.00000 -2559.00097 0.00000 AVER PRESS> 0.00000 -1398.96037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2330.00000 1.26349 26.89481 27.60719 3.94178 FLUC PROP> 0.24026 0.50310 26.18385 1.30360 730.95758 FLUC INTERN> 17.77117 19.95676 0.00000 13.64740 11.22078 FLUC EXTERN> 21.93190 16.79279 0.00000 12.40044 0.00000 FLUC PRESS> 0.00000 487.30505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16622696E-03 1.16622696E-03 E AT STEP 0 : -3788.3896 -3788.3896 CORR. COEFFICIENT : 0.66917837 0.66917837 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1165000 2330.00000 -3807.46361 2050.35353 -5857.81714 300.50527 DYNA PROP> 21.45825 -3776.67058 2109.31845 30.79303 2004.13804 DYNA INTERN> 667.55321 898.80815 0.00000 395.73628 291.77175 DYNA EXTERN> -1815.98185 -3741.34000 0.00000 -2554.36468 0.00000 DYNA PRESS> 0.00000 -1336.09203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165000 UPDECI: Nonbond update at step 1165020 UPDECI: Nonbond update at step 1165040 UPDECI: Nonbond update at step 1165060 UPDECI: Nonbond update at step 1165080 DYNA> 1165100 2330.20000 -3810.13844 2045.14607 -5855.28452 299.74205 DYNA PROP> 20.88941 -3787.61605 2102.43944 22.52239 2647.57819 DYNA INTERN> 634.03307 932.35962 0.00000 383.65605 287.43134 DYNA EXTERN> -1837.11665 -3703.37563 0.00000 -2552.27232 0.00000 DYNA PRESS> 0.00000 -1765.05212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165100 UPDECI: Nonbond update at step 1165120 UPDECI: Nonbond update at step 1165140 UPDECI: Nonbond update at step 1165160 UPDECI: Nonbond update at step 1165180 DYNA> 1165200 2330.40000 -3807.27393 2036.32217 -5843.59610 298.44879 DYNA PROP> 21.51855 -3787.54832 2096.38468 19.72561 1645.80610 DYNA INTERN> 668.00267 943.66281 0.00000 373.48858 294.32945 DYNA EXTERN> -1830.66874 -3740.41181 0.00000 -2551.99908 0.00000 DYNA PRESS> 0.00000 -1097.20406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1165200 2330.40000 -3807.27393 2036.32217 -5843.59610 298.44879 DYNA PROP> 21.51855 -3782.16429 2096.38468 25.10964 1645.80610 DYNA INTERN> 668.00267 943.66281 0.00000 373.48858 294.32945 DYNA EXTERN> -1830.66874 -3740.41181 0.00000 -2551.99908 0.00000 DYNA PRESS> 0.00000 -1097.20406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165200 UPDECI: Nonbond update at step 1165220 UPDECI: Nonbond update at step 1165240 UPDECI: Nonbond update at step 1165260 UPDECI: Nonbond update at step 1165280 DYNA> 1165300 2330.60000 -3808.13827 2015.07164 -5823.20991 295.33426 DYNA PROP> 21.52658 -3787.25520 2074.59252 20.88307 2689.74686 DYNA INTERN> 696.35839 902.44992 0.00000 381.63685 304.02246 DYNA EXTERN> -1803.03453 -3749.77946 0.00000 -2554.86355 0.00000 DYNA PRESS> 0.00000 -1793.16458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165300 UPDECI: Nonbond update at step 1165320 UPDECI: Nonbond update at step 1165340 UPDECI: Nonbond update at step 1165360 UPDECI: Nonbond update at step 1165380 DYNA> 1165400 2330.80000 -3807.92571 2031.51241 -5839.43812 297.74386 DYNA PROP> 21.33117 -3787.14324 2090.76160 20.78247 2195.32855 DYNA INTERN> 655.24614 972.94865 0.00000 386.48972 287.32240 DYNA EXTERN> -1831.58486 -3764.41000 0.00000 -2545.45018 0.00000 DYNA PRESS> 0.00000 -1463.55237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1165400 2330.80000 -3807.92571 2031.51241 -5839.43812 297.74386 DYNA PROP> 21.33117 -3785.87350 2090.76160 22.05221 2195.32855 DYNA INTERN> 655.24614 972.94865 0.00000 386.48972 287.32240 DYNA EXTERN> -1831.58486 -3764.41000 0.00000 -2545.45018 0.00000 DYNA PRESS> 0.00000 -1463.55237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165400 UPDECI: Nonbond update at step 1165420 UPDECI: Nonbond update at step 1165440 UPDECI: Nonbond update at step 1165460 UPDECI: Nonbond update at step 1165480 DYNA> 1165500 2331.00000 -3807.06278 2031.74805 -5838.81083 297.77840 DYNA PROP> 21.72189 -3787.93567 2092.00045 19.12711 1971.48096 DYNA INTERN> 683.84812 935.73937 0.00000 371.77175 278.40117 DYNA EXTERN> -1836.95163 -3712.51182 0.00000 -2559.10779 0.00000 DYNA PRESS> 0.00000 -1314.32064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165500 UPDECI: Nonbond update at step 1165520 UPDECI: Nonbond update at step 1165540 UPDECI: Nonbond update at step 1165560 UPDECI: Nonbond update at step 1165580 DYNA> 1165600 2331.20000 -3805.70590 1969.35076 -5775.05666 288.63329 DYNA PROP> 21.60859 -3787.27664 2030.31712 18.42926 2546.84532 DYNA INTERN> 676.37884 957.01375 0.00000 401.93381 290.51834 DYNA EXTERN> -1857.06989 -3686.16804 0.00000 -2557.66348 0.00000 DYNA PRESS> 0.00000 -1697.89688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1165600 2331.20000 -3805.70590 1969.35076 -5775.05666 288.63329 DYNA PROP> 21.60859 -3791.86331 2030.31712 13.84259 2546.84532 DYNA INTERN> 676.37884 957.01375 0.00000 401.93381 290.51834 DYNA EXTERN> -1857.06989 -3686.16804 0.00000 -2557.66348 0.00000 DYNA PRESS> 0.00000 -1697.89688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165600 UPDECI: Nonbond update at step 1165620 UPDECI: Nonbond update at step 1165640 UPDECI: Nonbond update at step 1165660 UPDECI: Nonbond update at step 1165680 DYNA> 1165700 2331.40000 -3807.49270 2023.32637 -5830.81908 296.54409 DYNA PROP> 21.35747 -3786.96883 2082.72219 20.52387 1253.70568 DYNA INTERN> 648.72865 938.12722 0.00000 374.46515 292.95506 DYNA EXTERN> -1819.88326 -3714.16527 0.00000 -2551.04662 0.00000 DYNA PRESS> 0.00000 -835.80379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165700 UPDECI: Nonbond update at step 1165720 UPDECI: Nonbond update at step 1165740 UPDECI: Nonbond update at step 1165760 UPDECI: Nonbond update at step 1165780 DYNA> 1165800 2331.60000 -3808.95487 2034.91676 -5843.87163 298.24281 DYNA PROP> 21.34057 -3787.44546 2093.16234 21.50941 1943.43299 DYNA INTERN> 672.15898 895.29121 0.00000 368.39055 305.80876 DYNA EXTERN> -1821.82065 -3710.37633 0.00000 -2553.32414 0.00000 DYNA PRESS> 0.00000 -1295.62200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1165800 2331.60000 -3808.95487 2034.91676 -5843.87163 298.24281 DYNA PROP> 21.34057 -3784.45272 2093.16234 24.50215 1943.43299 DYNA INTERN> 672.15898 895.29121 0.00000 368.39055 305.80876 DYNA EXTERN> -1821.82065 -3710.37633 0.00000 -2553.32414 0.00000 DYNA PRESS> 0.00000 -1295.62200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165800 UPDECI: Nonbond update at step 1165820 UPDECI: Nonbond update at step 1165840 UPDECI: Nonbond update at step 1165860 UPDECI: Nonbond update at step 1165880 DYNA> 1165900 2331.80000 -3808.67844 2015.65654 -5824.33498 295.41998 DYNA PROP> 21.26461 -3788.33744 2074.56640 20.34100 1575.27873 DYNA INTERN> 660.88026 963.39102 0.00000 391.69013 286.54711 DYNA EXTERN> -1841.40618 -3720.52779 0.00000 -2564.90952 0.00000 DYNA PRESS> 0.00000 -1050.18582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1165900 UPDECI: Nonbond update at step 1165920 UPDECI: Nonbond update at step 1165940 UPDECI: Nonbond update at step 1165960 UPDECI: Nonbond update at step 1165980 DYNA> 1166000 2332.00000 -3809.19725 2027.76274 -5836.96000 297.19430 DYNA PROP> 21.37153 -3788.62402 2086.53865 20.57323 2116.05521 DYNA INTERN> 667.60451 921.96309 0.00000 364.68947 308.22672 DYNA EXTERN> -1797.27997 -3738.52951 0.00000 -2563.63430 0.00000 DYNA PRESS> 0.00000 -1410.70347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2332.00000 -3807.42443 2022.49661 -5829.92104 296.42248 AVER PROP> 21.54660 -3787.49246 2082.30059 19.93197 2069.04764 AVER INTERN> 674.29456 934.56578 0.00000 379.38155 295.66616 AVER EXTERN> -1830.71191 -3728.61459 0.00000 -2554.50259 0.00000 AVER PRESS> 0.00000 -1379.36509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2332.00000 1.24708 24.59406 25.40682 3.60457 FLUC PROP> 0.23861 0.44417 23.85324 1.29601 701.28723 FLUC INTERN> 17.93497 20.67929 0.00000 12.59997 11.55522 FLUC EXTERN> 20.74607 20.75548 0.00000 5.61835 0.00000 FLUC PRESS> 0.00000 467.52482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.12673446E-04 -6.12673446E-04 E AT STEP 0 : -3787.1858 -3787.1858 CORR. COEFFICIENT : -0.39819305 -0.39819305 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1166000 2332.00000 -3809.19725 2027.76274 -5836.96000 297.19430 DYNA PROP> 21.37153 -3788.46824 2086.53865 20.72901 2116.05521 DYNA INTERN> 667.60451 921.96309 0.00000 364.68947 308.22672 DYNA EXTERN> -1797.27997 -3738.52951 0.00000 -2563.63430 0.00000 DYNA PRESS> 0.00000 -1410.70347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166000 UPDECI: Nonbond update at step 1166020 UPDECI: Nonbond update at step 1166040 UPDECI: Nonbond update at step 1166060 UPDECI: Nonbond update at step 1166080 DYNA> 1166100 2332.20000 -3807.52382 2006.75394 -5814.27776 294.11519 DYNA PROP> 21.58962 -3788.16075 2066.30751 19.36307 1709.99582 DYNA INTERN> 668.69358 918.21511 0.00000 382.69104 298.94062 DYNA EXTERN> -1792.29144 -3735.60768 0.00000 -2554.91898 0.00000 DYNA PRESS> 0.00000 -1139.99721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166100 UPDECI: Nonbond update at step 1166120 UPDECI: Nonbond update at step 1166140 UPDECI: Nonbond update at step 1166160 UPDECI: Nonbond update at step 1166180 DYNA> 1166200 2332.40000 -3805.13735 2039.26809 -5844.40545 298.88056 DYNA PROP> 21.88983 -3786.99084 2100.66812 18.14651 3173.60483 DYNA INTERN> 690.37921 932.06922 0.00000 381.93998 291.84371 DYNA EXTERN> -1847.28162 -3748.67053 0.00000 -2544.68543 0.00000 DYNA PRESS> 0.00000 -2115.73655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1166200 2332.40000 -3805.13735 2039.26809 -5844.40545 298.88056 DYNA PROP> 21.88983 -3781.11501 2100.66812 24.02234 3173.60483 DYNA INTERN> 690.37921 932.06922 0.00000 381.93998 291.84371 DYNA EXTERN> -1847.28162 -3748.67053 0.00000 -2544.68543 0.00000 DYNA PRESS> 0.00000 -2115.73655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166200 UPDECI: Nonbond update at step 1166220 UPDECI: Nonbond update at step 1166240 UPDECI: Nonbond update at step 1166260 UPDECI: Nonbond update at step 1166280 DYNA> 1166300 2332.60000 -3806.51667 2056.97093 -5863.48760 301.47513 DYNA PROP> 21.47453 -3786.27992 2116.62802 20.23675 3153.58844 DYNA INTERN> 688.14106 938.55383 0.00000 356.92527 291.83985 DYNA EXTERN> -1836.00247 -3765.15025 0.00000 -2537.79488 0.00000 DYNA PRESS> 0.00000 -2102.39230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166300 UPDECI: Nonbond update at step 1166320 UPDECI: Nonbond update at step 1166340 UPDECI: Nonbond update at step 1166360 UPDECI: Nonbond update at step 1166380 DYNA> 1166400 2332.80000 -3806.26550 2056.96700 -5863.23250 301.47455 DYNA PROP> 21.42188 -3786.29829 2116.10568 19.96721 1376.28442 DYNA INTERN> 658.84979 897.67210 0.00000 357.09138 323.10836 DYNA EXTERN> -1839.50640 -3716.54340 0.00000 -2543.90432 0.00000 DYNA PRESS> 0.00000 -917.52295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1166400 2332.80000 -3806.26550 2056.96700 -5863.23250 301.47455 DYNA PROP> 21.42188 -3780.23516 2116.10568 26.03034 1376.28442 DYNA INTERN> 658.84979 897.67210 0.00000 357.09138 323.10836 DYNA EXTERN> -1839.50640 -3716.54340 0.00000 -2543.90432 0.00000 DYNA PRESS> 0.00000 -917.52295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166400 UPDECI: Nonbond update at step 1166420 UPDECI: Nonbond update at step 1166440 UPDECI: Nonbond update at step 1166460 UPDECI: Nonbond update at step 1166480 DYNA> 1166500 2333.00000 -3805.33710 2049.78078 -5855.11789 300.42132 DYNA PROP> 21.45125 -3786.25722 2109.39481 19.07989 1505.21178 DYNA INTERN> 657.21180 935.17169 0.00000 375.56816 307.79248 DYNA EXTERN> -1895.81856 -3701.09610 0.00000 -2533.94737 0.00000 DYNA PRESS> 0.00000 -1003.47452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166500 UPDECI: Nonbond update at step 1166520 UPDECI: Nonbond update at step 1166540 UPDECI: Nonbond update at step 1166560 UPDECI: Nonbond update at step 1166580 DYNA> 1166600 2333.20000 -3806.97323 2037.63317 -5844.60639 298.64094 DYNA PROP> 21.17759 -3786.17563 2095.95172 20.79760 1245.90477 DYNA INTERN> 662.13364 919.17919 0.00000 381.16347 289.64083 DYNA EXTERN> -1825.34522 -3720.27506 0.00000 -2551.10325 0.00000 DYNA PRESS> 0.00000 -830.60318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1166600 2333.20000 -3806.97323 2037.63317 -5844.60639 298.64094 DYNA PROP> 21.17759 -3790.81992 2095.95172 16.15330 1245.90477 DYNA INTERN> 662.13364 919.17919 0.00000 381.16347 289.64083 DYNA EXTERN> -1825.34522 -3720.27506 0.00000 -2551.10325 0.00000 DYNA PRESS> 0.00000 -830.60318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166600 UPDECI: Nonbond update at step 1166620 UPDECI: Nonbond update at step 1166640 UPDECI: Nonbond update at step 1166660 UPDECI: Nonbond update at step 1166680 DYNA> 1166700 2333.40000 -3807.50866 2058.61433 -5866.12299 301.71599 DYNA PROP> 21.17628 -3786.70281 2117.25064 20.80584 2652.30969 DYNA INTERN> 663.28278 926.18635 0.00000 371.45008 314.11716 DYNA EXTERN> -1828.20634 -3754.71226 0.00000 -2558.24076 0.00000 DYNA PRESS> 0.00000 -1768.20646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166700 UPDECI: Nonbond update at step 1166720 UPDECI: Nonbond update at step 1166740 UPDECI: Nonbond update at step 1166760 UPDECI: Nonbond update at step 1166780 DYNA> 1166800 2333.60000 -3808.36223 2026.01458 -5834.37681 296.93808 DYNA PROP> 21.23858 -3787.01910 2083.65174 21.34313 2853.61639 DYNA INTERN> 671.10839 929.17437 0.00000 363.20833 298.00642 DYNA EXTERN> -1822.69334 -3701.62305 0.00000 -2571.55793 0.00000 DYNA PRESS> 0.00000 -1902.41092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1166800 2333.60000 -3808.36223 2026.01458 -5834.37681 296.93808 DYNA PROP> 21.23858 -3784.60865 2083.65174 23.75359 2853.61639 DYNA INTERN> 671.10839 929.17437 0.00000 363.20833 298.00642 DYNA EXTERN> -1822.69334 -3701.62305 0.00000 -2571.55793 0.00000 DYNA PRESS> 0.00000 -1902.41092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166800 UPDECI: Nonbond update at step 1166820 UPDECI: Nonbond update at step 1166840 UPDECI: Nonbond update at step 1166860 UPDECI: Nonbond update at step 1166880 DYNA> 1166900 2333.80000 -3806.28395 2024.15747 -5830.44142 296.66590 DYNA PROP> 21.57096 -3787.31315 2083.75993 18.97080 1768.26095 DYNA INTERN> 656.81226 929.67762 0.00000 368.21739 309.32190 DYNA EXTERN> -1821.88887 -3704.35366 0.00000 -2568.22807 0.00000 DYNA PRESS> 0.00000 -1178.84063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1166900 UPDECI: Nonbond update at step 1166920 UPDECI: Nonbond update at step 1166940 UPDECI: Nonbond update at step 1166960 UPDECI: Nonbond update at step 1166980 DYNA> 1167000 2334.00000 -3806.35420 1997.51623 -5803.87043 292.76129 DYNA PROP> 21.34670 -3787.50275 2057.15187 18.85145 3959.50264 DYNA INTERN> 688.22619 909.37070 0.00000 396.48440 325.39136 DYNA EXTERN> -1836.83790 -3720.05855 0.00000 -2566.44663 0.00000 DYNA PRESS> 0.00000 -2639.66843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2334.00000 -3806.60993 2026.31418 -5832.92411 296.98199 AVER PROP> 21.47621 -3786.84808 2085.61046 19.76185 2095.00250 AVER INTERN> 678.73440 931.45577 0.00000 373.53251 297.44452 AVER EXTERN> -1833.65129 -3726.44850 0.00000 -2553.99152 0.00000 AVER PRESS> 0.00000 -1396.66833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2334.00000 1.22559 24.35301 24.87241 3.56924 FLUC PROP> 0.21910 0.77540 23.87528 1.07768 717.67896 FLUC INTERN> 17.62947 19.27954 0.00000 14.64378 11.63028 FLUC EXTERN> 24.68350 20.33425 0.00000 13.22218 0.00000 FLUC PRESS> 0.00000 478.45264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.27055686E-04 4.27055686E-04 E AT STEP 0 : -3787.0618 -3787.0618 CORR. COEFFICIENT : 0.15899003 0.15899003 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1167000 2334.00000 -3806.35420 1997.51623 -5803.87043 292.76129 DYNA PROP> 21.34670 -3792.36080 2057.15187 13.99339 3959.50264 DYNA INTERN> 688.22619 909.37070 0.00000 396.48440 325.39136 DYNA EXTERN> -1836.83790 -3720.05855 0.00000 -2566.44663 0.00000 DYNA PRESS> 0.00000 -2639.66843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167000 UPDECI: Nonbond update at step 1167020 UPDECI: Nonbond update at step 1167040 UPDECI: Nonbond update at step 1167060 UPDECI: Nonbond update at step 1167080 DYNA> 1167100 2334.20000 -3807.44677 2031.10165 -5838.54842 297.68366 DYNA PROP> 21.18220 -3786.91605 2089.23553 20.53072 1981.75290 DYNA INTERN> 654.88152 936.43701 0.00000 370.06533 312.35121 DYNA EXTERN> -1837.66491 -3713.82376 0.00000 -2560.79483 0.00000 DYNA PRESS> 0.00000 -1321.16860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167100 UPDECI: Nonbond update at step 1167120 UPDECI: Nonbond update at step 1167140 UPDECI: Nonbond update at step 1167160 UPDECI: Nonbond update at step 1167180 DYNA> 1167200 2334.40000 -3804.72837 2025.25283 -5829.98120 296.82644 DYNA PROP> 21.48857 -3786.03522 2084.90615 18.69315 566.34290 DYNA INTERN> 678.95711 954.29946 0.00000 340.15031 296.83725 DYNA EXTERN> -1802.50384 -3749.89057 0.00000 -2547.83093 0.00000 DYNA PRESS> 0.00000 -377.56193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1167200 2334.40000 -3804.72837 2025.25283 -5829.98120 296.82644 DYNA PROP> 21.48857 -3780.58965 2084.90615 24.13872 566.34290 DYNA INTERN> 678.95711 954.29946 0.00000 340.15031 296.83725 DYNA EXTERN> -1802.50384 -3749.89057 0.00000 -2547.83093 0.00000 DYNA PRESS> 0.00000 -377.56193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167200 UPDECI: Nonbond update at step 1167220 UPDECI: Nonbond update at step 1167240 UPDECI: Nonbond update at step 1167260 UPDECI: Nonbond update at step 1167280 DYNA> 1167300 2334.60000 -3804.05006 1987.94257 -5791.99263 291.35815 DYNA PROP> 21.59218 -3786.69598 2048.29618 17.35408 1158.81167 DYNA INTERN> 686.02723 936.01642 0.00000 395.36712 299.08981 DYNA EXTERN> -1818.85919 -3741.83799 0.00000 -2547.79604 0.00000 DYNA PRESS> 0.00000 -772.54112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167300 UPDECI: Nonbond update at step 1167320 UPDECI: Nonbond update at step 1167340 UPDECI: Nonbond update at step 1167360 UPDECI: Nonbond update at step 1167380 DYNA> 1167400 2334.80000 -3806.23966 2023.47796 -5829.71762 296.56631 DYNA PROP> 21.09127 -3786.54325 2081.84108 19.69641 1868.13001 DYNA INTERN> 654.03226 951.36781 0.00000 372.18211 306.10973 DYNA EXTERN> -1817.07554 -3737.54772 0.00000 -2558.78627 0.00000 DYNA PRESS> 0.00000 -1245.42001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1167400 2334.80000 -3806.23966 2023.47796 -5829.71762 296.56631 DYNA PROP> 21.09127 -3785.10454 2081.84108 21.13512 1868.13001 DYNA INTERN> 654.03226 951.36781 0.00000 372.18211 306.10973 DYNA EXTERN> -1817.07554 -3737.54772 0.00000 -2558.78627 0.00000 DYNA PRESS> 0.00000 -1245.42001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167400 UPDECI: Nonbond update at step 1167420 UPDECI: Nonbond update at step 1167440 UPDECI: Nonbond update at step 1167460 UPDECI: Nonbond update at step 1167480 DYNA> 1167500 2335.00000 -3805.94797 2037.80691 -5843.75488 298.66640 DYNA PROP> 21.44711 -3786.60924 2096.42361 19.33873 2203.27833 DYNA INTERN> 701.64950 909.83018 0.00000 353.02221 291.63959 DYNA EXTERN> -1815.41935 -3732.50168 0.00000 -2551.97533 0.00000 DYNA PRESS> 0.00000 -1468.85222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167500 UPDECI: Nonbond update at step 1167520 UPDECI: Nonbond update at step 1167540 UPDECI: Nonbond update at step 1167560 UPDECI: Nonbond update at step 1167580 DYNA> 1167600 2335.20000 -3807.19048 2045.05214 -5852.24262 299.72828 DYNA PROP> 20.96288 -3785.69840 2102.08280 21.49207 1783.49043 DYNA INTERN> 655.97620 945.96216 0.00000 369.07231 311.74899 DYNA EXTERN> -1841.63051 -3747.12831 0.00000 -2546.24345 0.00000 DYNA PRESS> 0.00000 -1188.99362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1167600 2335.20000 -3807.19048 2045.05214 -5852.24262 299.72828 DYNA PROP> 20.96288 -3790.59331 2102.08280 16.59716 1783.49043 DYNA INTERN> 655.97620 945.96216 0.00000 369.07231 311.74899 DYNA EXTERN> -1841.63051 -3747.12831 0.00000 -2546.24345 0.00000 DYNA PRESS> 0.00000 -1188.99362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167600 UPDECI: Nonbond update at step 1167620 UPDECI: Nonbond update at step 1167640 UPDECI: Nonbond update at step 1167660 UPDECI: Nonbond update at step 1167680 DYNA> 1167700 2335.40000 -3804.96623 2021.82974 -5826.79597 296.32474 DYNA PROP> 21.31704 -3785.53470 2079.98041 19.43153 1681.17603 DYNA INTERN> 692.34751 921.94449 0.00000 361.18627 291.69888 DYNA EXTERN> -1820.83489 -3728.89103 0.00000 -2544.24720 0.00000 DYNA PRESS> 0.00000 -1120.78402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167700 UPDECI: Nonbond update at step 1167720 UPDECI: Nonbond update at step 1167740 UPDECI: Nonbond update at step 1167760 UPDECI: Nonbond update at step 1167780 DYNA> 1167800 2335.60000 -3807.72283 2072.22934 -5879.95217 303.71144 DYNA PROP> 20.92030 -3785.75374 2128.09854 21.96910 1717.54415 DYNA INTERN> 654.08156 894.57648 0.00000 354.73653 304.64405 DYNA EXTERN> -1814.40788 -3721.54756 0.00000 -2552.03534 0.00000 DYNA PRESS> 0.00000 -1145.02943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1167800 2335.60000 -3807.72283 2072.22934 -5879.95217 303.71144 DYNA PROP> 20.92030 -3789.69101 2128.09854 18.03182 1717.54415 DYNA INTERN> 654.08156 894.57648 0.00000 354.73653 304.64405 DYNA EXTERN> -1814.40788 -3721.54756 0.00000 -2552.03534 0.00000 DYNA PRESS> 0.00000 -1145.02943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167800 UPDECI: Nonbond update at step 1167820 UPDECI: Nonbond update at step 1167840 UPDECI: Nonbond update at step 1167860 UPDECI: Nonbond update at step 1167880 DYNA> 1167900 2335.80000 -3804.64189 2036.23638 -5840.87827 298.43622 DYNA PROP> 21.07484 -3785.02711 2094.04238 19.61478 1856.76145 DYNA INTERN> 642.34891 944.39408 0.00000 378.86756 308.30190 DYNA EXTERN> -1848.39950 -3713.08088 0.00000 -2553.31035 0.00000 DYNA PRESS> 0.00000 -1237.84096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1167900 UPDECI: Nonbond update at step 1167920 UPDECI: Nonbond update at step 1167940 UPDECI: Nonbond update at step 1167960 UPDECI: Nonbond update at step 1167980 DYNA> 1168000 2336.00000 -3802.19867 2022.25397 -5824.45264 296.38692 DYNA PROP> 21.64265 -3784.71392 2082.89200 17.48475 2115.06715 DYNA INTERN> 669.57148 948.45416 0.00000 361.17705 294.75550 DYNA EXTERN> -1825.14561 -3730.12183 0.00000 -2543.14340 0.00000 DYNA PRESS> 0.00000 -1410.04477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2336.00000 -3805.67187 2027.61614 -5833.28801 297.17281 AVER PROP> 21.27784 -3786.15207 2086.16906 19.51980 2170.47219 AVER INTERN> 669.75043 936.59217 0.00000 371.64779 301.56354 AVER EXTERN> -1830.05525 -3730.51570 0.00000 -2552.27098 0.00000 AVER PRESS> 0.00000 -1446.98146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2336.00000 1.29860 23.84984 24.52705 3.49550 FLUC PROP> 0.22078 0.70029 23.20637 1.15703 625.64658 FLUC INTERN> 17.43180 21.89766 0.00000 12.47726 12.37207 FLUC EXTERN> 17.40947 17.04077 0.00000 6.34405 0.00000 FLUC PRESS> 0.00000 417.09772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07462377E-03 2.07462377E-03 E AT STEP 0 : -3787.1904 -3787.1904 CORR. COEFFICIENT : 0.85520100 0.85520100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1168000 2336.00000 -3802.19867 2022.25397 -5824.45264 296.38692 DYNA PROP> 21.64265 -3776.24601 2082.89200 25.95266 2115.06715 DYNA INTERN> 669.57148 948.45416 0.00000 361.17705 294.75550 DYNA EXTERN> -1825.14561 -3730.12183 0.00000 -2543.14340 0.00000 DYNA PRESS> 0.00000 -1410.04477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168000 UPDECI: Nonbond update at step 1168020 UPDECI: Nonbond update at step 1168040 UPDECI: Nonbond update at step 1168060 UPDECI: Nonbond update at step 1168080 DYNA> 1168100 2336.20000 -3803.17624 2046.59629 -5849.77253 299.95459 DYNA PROP> 21.20060 -3783.69953 2105.31343 19.47671 2277.56059 DYNA INTERN> 659.28727 931.49528 0.00000 355.44965 315.64165 DYNA EXTERN> -1836.80013 -3749.68888 0.00000 -2525.15736 0.00000 DYNA PRESS> 0.00000 -1518.37373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168100 UPDECI: Nonbond update at step 1168120 UPDECI: Nonbond update at step 1168140 UPDECI: Nonbond update at step 1168160 UPDECI: Nonbond update at step 1168180 DYNA> 1168200 2336.40000 -3802.73400 2021.55971 -5824.29371 296.28517 DYNA PROP> 21.26570 -3783.27135 2080.37137 19.46265 1563.33016 DYNA INTERN> 672.55696 924.88148 0.00000 374.34183 299.80810 DYNA EXTERN> -1837.01598 -3751.45932 0.00000 -2507.40678 0.00000 DYNA PRESS> 0.00000 -1042.22011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1168200 2336.40000 -3802.73400 2021.55971 -5824.29371 296.28517 DYNA PROP> 21.26570 -3791.44008 2080.37137 11.29393 1563.33016 DYNA INTERN> 672.55696 924.88148 0.00000 374.34183 299.80810 DYNA EXTERN> -1837.01598 -3751.45932 0.00000 -2507.40678 0.00000 DYNA PRESS> 0.00000 -1042.22011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168200 UPDECI: Nonbond update at step 1168220 UPDECI: Nonbond update at step 1168240 UPDECI: Nonbond update at step 1168260 UPDECI: Nonbond update at step 1168280 DYNA> 1168300 2336.60000 -3800.85633 2002.17399 -5803.03032 293.44394 DYNA PROP> 21.65037 -3783.18591 2062.37467 17.67042 2052.71505 DYNA INTERN> 682.78903 967.04130 0.00000 372.35084 302.57557 DYNA EXTERN> -1887.89049 -3722.84916 0.00000 -2517.04741 0.00000 DYNA PRESS> 0.00000 -1368.47670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168300 UPDECI: Nonbond update at step 1168320 UPDECI: Nonbond update at step 1168340 UPDECI: Nonbond update at step 1168360 UPDECI: Nonbond update at step 1168380 DYNA> 1168400 2336.80000 -3803.52902 2051.71249 -5855.24151 300.70444 DYNA PROP> 21.22252 -3783.81223 2109.99748 19.71679 2399.60015 DYNA INTERN> 659.09368 925.11489 0.00000 372.98301 317.80228 DYNA EXTERN> -1864.22316 -3734.92411 0.00000 -2531.08809 0.00000 DYNA PRESS> 0.00000 -1599.73343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1168400 2336.80000 -3803.52902 2051.71249 -5855.24151 300.70444 DYNA PROP> 21.22252 -3788.18915 2109.99748 15.33987 2399.60015 DYNA INTERN> 659.09368 925.11489 0.00000 372.98301 317.80228 DYNA EXTERN> -1864.22316 -3734.92411 0.00000 -2531.08809 0.00000 DYNA PRESS> 0.00000 -1599.73343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168400 UPDECI: Nonbond update at step 1168420 UPDECI: Nonbond update at step 1168440 UPDECI: Nonbond update at step 1168460 UPDECI: Nonbond update at step 1168480 DYNA> 1168500 2337.00000 -3803.61374 2039.07308 -5842.68683 298.85197 DYNA PROP> 21.31477 -3784.58142 2096.88068 19.03232 890.34757 DYNA INTERN> 649.20548 955.55923 0.00000 333.11927 318.74796 DYNA EXTERN> -1847.14495 -3700.11841 0.00000 -2552.05541 0.00000 DYNA PRESS> 0.00000 -593.56505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168500 UPDECI: Nonbond update at step 1168520 UPDECI: Nonbond update at step 1168540 UPDECI: Nonbond update at step 1168560 UPDECI: Nonbond update at step 1168580 DYNA> 1168600 2337.20000 -3803.86004 2032.77016 -5836.63021 297.92820 DYNA PROP> 21.33777 -3785.68823 2091.49644 18.17181 2837.30152 DYNA INTERN> 671.64085 922.93552 0.00000 361.79460 317.91222 DYNA EXTERN> -1843.96315 -3710.75597 0.00000 -2556.19429 0.00000 DYNA PRESS> 0.00000 -1891.53434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1168600 2337.20000 -3803.86004 2032.77016 -5836.63021 297.92820 DYNA PROP> 21.33777 -3783.53475 2091.49644 20.32530 2837.30152 DYNA INTERN> 671.64085 922.93552 0.00000 361.79460 317.91222 DYNA EXTERN> -1843.96315 -3710.75597 0.00000 -2556.19429 0.00000 DYNA PRESS> 0.00000 -1891.53434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168600 UPDECI: Nonbond update at step 1168620 UPDECI: Nonbond update at step 1168640 UPDECI: Nonbond update at step 1168660 UPDECI: Nonbond update at step 1168680 DYNA> 1168700 2337.40000 -3803.22732 2039.61363 -5842.84095 298.93120 DYNA PROP> 21.40347 -3784.94013 2098.62457 18.28719 1101.90862 DYNA INTERN> 667.22508 931.19226 0.00000 367.05679 299.24380 DYNA EXTERN> -1831.83043 -3735.04420 0.00000 -2540.68426 0.00000 DYNA PRESS> 0.00000 -734.60575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168700 UPDECI: Nonbond update at step 1168720 UPDECI: Nonbond update at step 1168740 UPDECI: Nonbond update at step 1168760 UPDECI: Nonbond update at step 1168780 DYNA> 1168800 2337.60000 -3802.12699 2033.28688 -5835.41387 298.00393 DYNA PROP> 21.64977 -3784.66636 2093.03275 17.46063 2651.49574 DYNA INTERN> 695.77054 924.21173 0.00000 386.13854 287.14140 DYNA EXTERN> -1834.18251 -3734.60808 0.00000 -2559.88548 0.00000 DYNA PRESS> 0.00000 -1767.66383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1168800 2337.60000 -3802.12699 2033.28688 -5835.41387 298.00393 DYNA PROP> 21.64977 -3778.24746 2093.03275 23.87953 2651.49574 DYNA INTERN> 695.77054 924.21173 0.00000 386.13854 287.14140 DYNA EXTERN> -1834.18251 -3734.60808 0.00000 -2559.88548 0.00000 DYNA PRESS> 0.00000 -1767.66383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168800 UPDECI: Nonbond update at step 1168820 UPDECI: Nonbond update at step 1168840 UPDECI: Nonbond update at step 1168860 UPDECI: Nonbond update at step 1168880 DYNA> 1168900 2337.80000 -3803.29723 2013.21988 -5816.51711 295.06286 DYNA PROP> 21.31699 -3784.67093 2071.49241 18.62630 1471.77980 DYNA INTERN> 649.71402 932.87844 0.00000 381.38971 302.87957 DYNA EXTERN> -1825.84990 -3691.27632 0.00000 -2566.25262 0.00000 DYNA PRESS> 0.00000 -981.18653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1168900 UPDECI: Nonbond update at step 1168920 UPDECI: Nonbond update at step 1168940 UPDECI: Nonbond update at step 1168960 UPDECI: Nonbond update at step 1168980 DYNA> 1169000 2338.00000 -3802.96668 2072.10818 -5875.07486 303.69369 DYNA PROP> 21.01997 -3783.30041 2129.46375 19.66627 1320.60210 DYNA INTERN> 637.71423 914.41941 0.00000 361.76815 311.71873 DYNA EXTERN> -1840.34011 -3716.20208 0.00000 -2544.15320 0.00000 DYNA PRESS> 0.00000 -880.40140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2338.00000 -3803.60808 2035.77680 -5839.38488 298.36886 AVER PROP> 21.24604 -3784.23901 2093.88335 19.36906 2042.76309 AVER INTERN> 667.27693 933.59774 0.00000 370.49889 302.20812 AVER EXTERN> -1844.57257 -3726.72598 0.00000 -2541.66801 0.00000 AVER PRESS> 0.00000 -1361.84206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2338.00000 1.29889 24.58311 25.31354 3.60297 FLUC PROP> 0.23041 0.73548 23.91000 1.24797 757.87759 FLUC INTERN> 17.72068 21.22255 0.00000 11.85464 12.47581 FLUC EXTERN> 19.86871 20.92465 0.00000 19.73229 0.00000 FLUC PRESS> 0.00000 505.25173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.08365272E-03 -1.08365272E-03 E AT STEP 0 : -3783.6966 -3783.6966 CORR. COEFFICIENT : -0.42533009 -0.42533009 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1169000 2338.00000 -3802.96668 2072.10818 -5875.07486 303.69369 DYNA PROP> 21.01997 -3781.51912 2129.46375 21.44756 1320.60210 DYNA INTERN> 637.71423 914.41941 0.00000 361.76815 311.71873 DYNA EXTERN> -1840.34011 -3716.20208 0.00000 -2544.15320 0.00000 DYNA PRESS> 0.00000 -880.40140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169000 UPDECI: Nonbond update at step 1169020 UPDECI: Nonbond update at step 1169040 UPDECI: Nonbond update at step 1169060 UPDECI: Nonbond update at step 1169080 DYNA> 1169100 2338.20000 -3800.10086 2005.95261 -5806.05347 293.99775 DYNA PROP> 21.65467 -3782.90786 2066.36985 17.19300 1906.40205 DYNA INTERN> 690.46009 909.50690 0.00000 388.08363 294.31780 DYNA EXTERN> -1831.89354 -3719.43091 0.00000 -2537.09743 0.00000 DYNA PRESS> 0.00000 -1270.93470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169100 UPDECI: Nonbond update at step 1169120 UPDECI: Nonbond update at step 1169140 UPDECI: Nonbond update at step 1169160 UPDECI: Nonbond update at step 1169180 DYNA> 1169200 2338.40000 -3804.64547 2058.12866 -5862.77413 301.64481 DYNA PROP> 20.97973 -3782.95453 2114.33829 21.69094 2331.53384 DYNA INTERN> 689.27256 897.55673 0.00000 346.65678 311.21420 DYNA EXTERN> -1838.92922 -3728.24810 0.00000 -2540.29708 0.00000 DYNA PRESS> 0.00000 -1554.35589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1169200 2338.40000 -3804.64547 2058.12866 -5862.77413 301.64481 DYNA PROP> 20.97973 -3789.59073 2114.33829 15.05475 2331.53384 DYNA INTERN> 689.27256 897.55673 0.00000 346.65678 311.21420 DYNA EXTERN> -1838.92922 -3728.24810 0.00000 -2540.29708 0.00000 DYNA PRESS> 0.00000 -1554.35589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169200 UPDECI: Nonbond update at step 1169220 UPDECI: Nonbond update at step 1169240 UPDECI: Nonbond update at step 1169260 UPDECI: Nonbond update at step 1169280 DYNA> 1169300 2338.60000 -3803.60502 2027.80717 -5831.41219 297.20081 DYNA PROP> 21.14080 -3783.45522 2085.47417 20.14980 2307.86440 DYNA INTERN> 681.98538 938.33010 0.00000 358.31443 291.82843 DYNA EXTERN> -1809.49491 -3744.81401 0.00000 -2547.56161 0.00000 DYNA PRESS> 0.00000 -1538.57627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169300 UPDECI: Nonbond update at step 1169320 UPDECI: Nonbond update at step 1169340 UPDECI: Nonbond update at step 1169360 UPDECI: Nonbond update at step 1169380 DYNA> 1169400 2338.80000 -3803.97397 2040.08450 -5844.05847 299.00021 DYNA PROP> 21.30537 -3784.50746 2098.01542 19.46651 645.58672 DYNA INTERN> 656.05735 923.93767 0.00000 360.06437 306.28117 DYNA EXTERN> -1804.12000 -3743.25766 0.00000 -2543.02137 0.00000 DYNA PRESS> 0.00000 -430.39114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1169400 2338.80000 -3803.97397 2040.08450 -5844.05847 299.00021 DYNA PROP> 21.30537 -3789.21350 2098.01542 14.76047 645.58672 DYNA INTERN> 656.05735 923.93767 0.00000 360.06437 306.28117 DYNA EXTERN> -1804.12000 -3743.25766 0.00000 -2543.02137 0.00000 DYNA PRESS> 0.00000 -430.39114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169400 UPDECI: Nonbond update at step 1169420 UPDECI: Nonbond update at step 1169440 UPDECI: Nonbond update at step 1169460 UPDECI: Nonbond update at step 1169480 DYNA> 1169500 2339.00000 -3802.01449 2014.33941 -5816.35389 295.22694 DYNA PROP> 21.43794 -3784.25084 2074.06491 17.76365 3089.43466 DYNA INTERN> 668.69807 961.45175 0.00000 353.89742 294.61141 DYNA EXTERN> -1819.88789 -3725.73282 0.00000 -2549.39183 0.00000 DYNA PRESS> 0.00000 -2059.62311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169500 UPDECI: Nonbond update at step 1169520 UPDECI: Nonbond update at step 1169540 UPDECI: Nonbond update at step 1169560 UPDECI: Nonbond update at step 1169580 DYNA> 1169600 2339.20000 -3802.45134 2028.92371 -5831.37505 297.36445 DYNA PROP> 21.43428 -3783.87711 2088.16444 18.57423 804.96886 DYNA INTERN> 667.13430 917.05100 0.00000 359.28425 286.73136 DYNA EXTERN> -1805.13699 -3709.17955 0.00000 -2547.25942 0.00000 DYNA PRESS> 0.00000 -536.64591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1169600 2339.20000 -3802.45134 2028.92371 -5831.37505 297.36445 DYNA PROP> 21.43428 -3783.80385 2088.16444 18.64748 804.96886 DYNA INTERN> 667.13430 917.05100 0.00000 359.28425 286.73136 DYNA EXTERN> -1805.13699 -3709.17955 0.00000 -2547.25942 0.00000 DYNA PRESS> 0.00000 -536.64591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169600 UPDECI: Nonbond update at step 1169620 UPDECI: Nonbond update at step 1169640 UPDECI: Nonbond update at step 1169660 UPDECI: Nonbond update at step 1169680 DYNA> 1169700 2339.40000 -3801.84383 2043.05668 -5844.90051 299.43582 DYNA PROP> 21.37286 -3782.49104 2101.60865 19.35279 2236.28805 DYNA INTERN> 663.85319 921.87178 0.00000 379.08756 299.87403 DYNA EXTERN> -1839.15373 -3732.39152 0.00000 -2538.04182 0.00000 DYNA PRESS> 0.00000 -1490.85870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169700 UPDECI: Nonbond update at step 1169720 UPDECI: Nonbond update at step 1169740 UPDECI: Nonbond update at step 1169760 UPDECI: Nonbond update at step 1169780 DYNA> 1169800 2339.60000 -3803.42933 2054.05556 -5857.48489 301.04785 DYNA PROP> 20.92491 -3782.90844 2111.15061 20.52089 2601.02427 DYNA INTERN> 659.74043 954.43508 0.00000 344.27971 299.37482 DYNA EXTERN> -1817.33927 -3754.69252 0.00000 -2543.28313 0.00000 DYNA PRESS> 0.00000 -1734.01618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1169800 2339.60000 -3803.42933 2054.05556 -5857.48489 301.04785 DYNA PROP> 20.92491 -3782.69797 2111.15061 20.73136 2601.02427 DYNA INTERN> 659.74043 954.43508 0.00000 344.27971 299.37482 DYNA EXTERN> -1817.33927 -3754.69252 0.00000 -2543.28313 0.00000 DYNA PRESS> 0.00000 -1734.01618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169800 UPDECI: Nonbond update at step 1169820 UPDECI: Nonbond update at step 1169840 UPDECI: Nonbond update at step 1169860 UPDECI: Nonbond update at step 1169880 DYNA> 1169900 2339.80000 -3803.34385 2033.26759 -5836.61144 298.00111 DYNA PROP> 21.15135 -3783.46291 2090.88622 19.88094 2399.48807 DYNA INTERN> 671.11363 918.69776 0.00000 382.18353 305.42333 DYNA EXTERN> -1812.65278 -3748.44544 0.00000 -2552.93146 0.00000 DYNA PRESS> 0.00000 -1599.65871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1169900 UPDECI: Nonbond update at step 1169920 UPDECI: Nonbond update at step 1169940 UPDECI: Nonbond update at step 1169960 UPDECI: Nonbond update at step 1169980 DYNA> 1170000 2340.00000 -3801.03231 2019.58232 -5820.61463 295.99536 DYNA PROP> 21.52126 -3783.09677 2078.58428 17.93554 3104.66240 DYNA INTERN> 691.90418 915.22312 0.00000 360.22851 306.44106 DYNA EXTERN> -1822.86845 -3713.01876 0.00000 -2558.52429 0.00000 DYNA PRESS> 0.00000 -2069.77493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2340.00000 -3802.71861 2033.25253 -5835.97114 297.99890 AVER PROP> 21.26285 -3783.30342 2091.50581 19.41519 2074.27376 AVER INTERN> 670.57649 934.23009 0.00000 361.27182 301.69389 AVER EXTERN> -1833.51908 -3724.54782 0.00000 -2545.67653 0.00000 AVER PRESS> 0.00000 -1382.84917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2340.00000 1.25810 24.14283 24.80452 3.53844 FLUC PROP> 0.23333 0.56091 23.43118 1.23786 718.15233 FLUC INTERN> 17.81328 19.47347 0.00000 12.30447 12.53907 FLUC EXTERN> 21.79102 19.19880 0.00000 5.37132 0.00000 FLUC PRESS> 0.00000 478.76822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16430186E-04 2.16430186E-04 E AT STEP 0 : -3783.4117 -3783.4117 CORR. COEFFICIENT : 0.11138688 0.11138688 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1170000 2340.00000 -3801.03231 2019.58232 -5820.61463 295.99536 DYNA PROP> 21.52126 -3783.17411 2078.58428 17.85821 3104.66240 DYNA INTERN> 691.90418 915.22312 0.00000 360.22851 306.44106 DYNA EXTERN> -1822.86845 -3713.01876 0.00000 -2558.52429 0.00000 DYNA PRESS> 0.00000 -2069.77493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170000 UPDECI: Nonbond update at step 1170020 UPDECI: Nonbond update at step 1170040 UPDECI: Nonbond update at step 1170060 UPDECI: Nonbond update at step 1170080 DYNA> 1170100 2340.20000 -3801.86724 2030.36860 -5832.23584 297.57622 DYNA PROP> 21.19282 -3782.41018 2087.43341 19.45706 1943.15821 DYNA INTERN> 664.65817 904.03025 0.00000 390.91693 300.19472 DYNA EXTERN> -1845.55480 -3695.61664 0.00000 -2550.86446 0.00000 DYNA PRESS> 0.00000 -1295.43881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170100 UPDECI: Nonbond update at step 1170120 UPDECI: Nonbond update at step 1170140 UPDECI: Nonbond update at step 1170160 UPDECI: Nonbond update at step 1170180 DYNA> 1170200 2340.40000 -3800.18558 2006.11502 -5806.30060 294.02155 DYNA PROP> 21.15655 -3782.09287 2064.22920 18.09271 2920.42465 DYNA INTERN> 684.79942 930.99552 0.00000 366.46304 308.38754 DYNA EXTERN> -1860.10976 -3689.82394 0.00000 -2547.01242 0.00000 DYNA PRESS> 0.00000 -1946.94977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1170200 2340.40000 -3800.18558 2006.11502 -5806.30060 294.02155 DYNA PROP> 21.15655 -3774.31215 2064.22920 25.87344 2920.42465 DYNA INTERN> 684.79942 930.99552 0.00000 366.46304 308.38754 DYNA EXTERN> -1860.10976 -3689.82394 0.00000 -2547.01242 0.00000 DYNA PRESS> 0.00000 -1946.94977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170200 UPDECI: Nonbond update at step 1170220 UPDECI: Nonbond update at step 1170240 UPDECI: Nonbond update at step 1170260 UPDECI: Nonbond update at step 1170280 DYNA> 1170300 2340.60000 -3799.40502 2021.04732 -5820.45234 296.21007 DYNA PROP> 21.20463 -3781.20069 2079.29243 18.20434 1530.86534 DYNA INTERN> 642.07398 947.06612 0.00000 377.11900 313.87277 DYNA EXTERN> -1832.47230 -3732.32155 0.00000 -2535.79038 0.00000 DYNA PRESS> 0.00000 -1020.57689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170300 UPDECI: Nonbond update at step 1170320 UPDECI: Nonbond update at step 1170340 UPDECI: Nonbond update at step 1170360 UPDECI: Nonbond update at step 1170380 DYNA> 1170400 2340.80000 -3801.12778 2027.84066 -5828.96844 297.20572 DYNA PROP> 20.73112 -3781.12993 2084.75991 19.99785 1518.84168 DYNA INTERN> 637.33224 934.55886 0.00000 375.49648 327.70305 DYNA EXTERN> -1833.27598 -3734.31123 0.00000 -2536.47186 0.00000 DYNA PRESS> 0.00000 -1012.56112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1170400 2340.80000 -3801.12778 2027.84066 -5828.96844 297.20572 DYNA PROP> 20.73112 -3782.14405 2084.75991 18.98373 1518.84168 DYNA INTERN> 637.33224 934.55886 0.00000 375.49648 327.70305 DYNA EXTERN> -1833.27598 -3734.31123 0.00000 -2536.47186 0.00000 DYNA PRESS> 0.00000 -1012.56112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170400 UPDECI: Nonbond update at step 1170420 UPDECI: Nonbond update at step 1170440 UPDECI: Nonbond update at step 1170460 UPDECI: Nonbond update at step 1170480 DYNA> 1170500 2341.00000 -3799.50603 2005.35712 -5804.86315 293.91047 DYNA PROP> 21.42128 -3781.43521 2063.96838 18.07082 2290.77578 DYNA INTERN> 654.21346 954.78328 0.00000 394.64520 305.15316 DYNA EXTERN> -1850.84032 -3716.55851 0.00000 -2546.25943 0.00000 DYNA PRESS> 0.00000 -1527.18386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170500 UPDECI: Nonbond update at step 1170520 UPDECI: Nonbond update at step 1170540 UPDECI: Nonbond update at step 1170560 UPDECI: Nonbond update at step 1170580 DYNA> 1170600 2341.20000 -3800.80968 2026.56793 -5827.37761 297.01919 DYNA PROP> 21.17116 -3781.05838 2083.81167 19.75129 1437.37508 DYNA INTERN> 666.12254 942.15476 0.00000 368.85444 302.98293 DYNA EXTERN> -1851.60173 -3712.73229 0.00000 -2543.15826 0.00000 DYNA PRESS> 0.00000 -958.25005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1170600 2341.20000 -3800.80968 2026.56793 -5827.37761 297.01919 DYNA PROP> 21.17116 -3781.83906 2083.81167 18.97062 1437.37508 DYNA INTERN> 666.12254 942.15476 0.00000 368.85444 302.98293 DYNA EXTERN> -1851.60173 -3712.73229 0.00000 -2543.15826 0.00000 DYNA PRESS> 0.00000 -958.25005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170600 UPDECI: Nonbond update at step 1170620 UPDECI: Nonbond update at step 1170640 UPDECI: Nonbond update at step 1170660 UPDECI: Nonbond update at step 1170680 DYNA> 1170700 2341.40000 -3798.87354 2037.01672 -5835.89025 298.55059 DYNA PROP> 21.52320 -3781.92326 2096.82791 16.95028 -11.19433 DYNA INTERN> 660.74588 911.82799 0.00000 364.55630 310.70985 DYNA EXTERN> -1823.68025 -3713.81187 0.00000 -2546.23816 0.00000 DYNA PRESS> 0.00000 7.46288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170700 UPDECI: Nonbond update at step 1170720 UPDECI: Nonbond update at step 1170740 UPDECI: Nonbond update at step 1170760 UPDECI: Nonbond update at step 1170780 DYNA> 1170800 2341.60000 -3801.12865 2033.42637 -5834.55501 298.02438 DYNA PROP> 21.11724 -3781.78079 2091.29941 19.34786 1770.92876 DYNA INTERN> 654.56724 901.21841 0.00000 373.10192 299.97608 DYNA EXTERN> -1829.82464 -3688.39018 0.00000 -2545.20385 0.00000 DYNA PRESS> 0.00000 -1180.61917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1170800 2341.60000 -3801.12865 2033.42637 -5834.55501 298.02438 DYNA PROP> 21.11724 -3782.04743 2091.29941 19.08122 1770.92876 DYNA INTERN> 654.56724 901.21841 0.00000 373.10192 299.97608 DYNA EXTERN> -1829.82464 -3688.39018 0.00000 -2545.20385 0.00000 DYNA PRESS> 0.00000 -1180.61917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170800 UPDECI: Nonbond update at step 1170820 UPDECI: Nonbond update at step 1170840 UPDECI: Nonbond update at step 1170860 UPDECI: Nonbond update at step 1170880 DYNA> 1170900 2341.80000 -3801.89186 2030.09892 -5831.99078 297.53670 DYNA PROP> 21.27162 -3782.34363 2087.69191 19.54823 2707.46280 DYNA INTERN> 674.93246 938.04942 0.00000 382.99162 276.99784 DYNA EXTERN> -1861.05406 -3685.34353 0.00000 -2558.56453 0.00000 DYNA PRESS> 0.00000 -1804.97520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1170900 UPDECI: Nonbond update at step 1170920 UPDECI: Nonbond update at step 1170940 UPDECI: Nonbond update at step 1170960 UPDECI: Nonbond update at step 1170980 DYNA> 1171000 2342.00000 -3802.22984 2030.02634 -5832.25618 297.52606 DYNA PROP> 20.78588 -3782.27077 2086.81481 19.95907 1305.23460 DYNA INTERN> 618.60740 975.92755 0.00000 358.18808 303.84890 DYNA EXTERN> -1847.44938 -3680.74923 0.00000 -2560.62950 0.00000 DYNA PRESS> 0.00000 -870.15640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2342.00000 -3800.90741 2028.28168 -5829.18909 297.27036 AVER PROP> 21.14955 -3781.72068 2085.83839 19.18673 2072.38483 AVER INTERN> 660.66678 927.73751 0.00000 374.05301 303.33282 AVER EXTERN> -1847.34483 -3700.45067 0.00000 -2547.18370 0.00000 AVER PRESS> 0.00000 -1381.58989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2342.00000 1.12499 24.14716 24.73325 3.53907 FLUC PROP> 0.22338 0.51086 23.53935 1.10751 764.68775 FLUC INTERN> 17.63066 18.66246 0.00000 10.80006 12.73604 FLUC EXTERN> 14.59631 20.56173 0.00000 8.11546 0.00000 FLUC PRESS> 0.00000 509.79183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.16210003E-04 4.16210003E-04 E AT STEP 0 : -3781.9290 -3781.9290 CORR. COEFFICIENT : 0.23519004 0.23519004 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1171000 2342.00000 -3802.22984 2030.02634 -5832.25618 297.52606 DYNA PROP> 20.78588 -3785.03840 2086.81481 17.19144 1305.23460 DYNA INTERN> 618.60740 975.92755 0.00000 358.18808 303.84890 DYNA EXTERN> -1847.44938 -3680.74923 0.00000 -2560.62950 0.00000 DYNA PRESS> 0.00000 -870.15640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171000 UPDECI: Nonbond update at step 1171020 UPDECI: Nonbond update at step 1171040 UPDECI: Nonbond update at step 1171060 UPDECI: Nonbond update at step 1171080 DYNA> 1171100 2342.20000 -3802.54106 2044.08260 -5846.62366 299.58618 DYNA PROP> 21.10945 -3782.73282 2101.25432 19.80824 1913.50669 DYNA INTERN> 630.49469 922.31734 0.00000 376.56553 298.34468 DYNA EXTERN> -1855.97772 -3654.83877 0.00000 -2563.52940 0.00000 DYNA PRESS> 0.00000 -1275.67112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171100 UPDECI: Nonbond update at step 1171120 UPDECI: Nonbond update at step 1171140 UPDECI: Nonbond update at step 1171160 UPDECI: Nonbond update at step 1171180 DYNA> 1171200 2342.40000 -3801.87554 2034.76281 -5836.63835 298.22025 DYNA PROP> 21.24405 -3782.50617 2092.74691 19.36937 3106.92169 DYNA INTERN> 676.09560 900.28355 0.00000 364.71508 332.96514 DYNA EXTERN> -1819.91121 -3728.52773 0.00000 -2562.25877 0.00000 DYNA PRESS> 0.00000 -2071.28113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1171200 2342.40000 -3801.87554 2034.76281 -5836.63835 298.22025 DYNA PROP> 21.24405 -3784.38792 2092.74691 17.48762 3106.92169 DYNA INTERN> 676.09560 900.28355 0.00000 364.71508 332.96514 DYNA EXTERN> -1819.91121 -3728.52773 0.00000 -2562.25877 0.00000 DYNA PRESS> 0.00000 -2071.28113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171200 UPDECI: Nonbond update at step 1171220 UPDECI: Nonbond update at step 1171240 UPDECI: Nonbond update at step 1171260 UPDECI: Nonbond update at step 1171280 DYNA> 1171300 2342.60000 -3802.46628 2033.49907 -5835.96535 298.03503 DYNA PROP> 21.06751 -3781.85848 2090.35719 20.60779 2131.16467 DYNA INTERN> 651.39606 919.46448 0.00000 388.73656 298.17931 DYNA EXTERN> -1837.51374 -3695.27090 0.00000 -2560.95711 0.00000 DYNA PRESS> 0.00000 -1420.77644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171300 UPDECI: Nonbond update at step 1171320 UPDECI: Nonbond update at step 1171340 UPDECI: Nonbond update at step 1171360 UPDECI: Nonbond update at step 1171380 DYNA> 1171400 2342.80000 -3800.89164 2049.31365 -5850.20528 300.35286 DYNA PROP> 21.13339 -3781.54909 2106.70415 19.34255 1930.98393 DYNA INTERN> 656.51885 941.69727 0.00000 377.85813 282.60944 DYNA EXTERN> -1859.73792 -3695.75621 0.00000 -2553.39485 0.00000 DYNA PRESS> 0.00000 -1287.32262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1171400 2342.80000 -3800.89164 2049.31365 -5850.20528 300.35286 DYNA PROP> 21.13339 -3794.19456 2106.70415 6.69708 1930.98393 DYNA INTERN> 656.51885 941.69727 0.00000 377.85813 282.60944 DYNA EXTERN> -1859.73792 -3695.75621 0.00000 -2553.39485 0.00000 DYNA PRESS> 0.00000 -1287.32262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171400 UPDECI: Nonbond update at step 1171420 UPDECI: Nonbond update at step 1171440 UPDECI: Nonbond update at step 1171460 UPDECI: Nonbond update at step 1171480 DYNA> 1171500 2343.00000 -3799.82714 2028.79672 -5828.62386 297.34584 DYNA PROP> 21.31924 -3781.18448 2087.13016 18.64266 3937.80494 DYNA INTERN> 679.38778 928.35543 0.00000 385.59894 289.05730 DYNA EXTERN> -1880.65211 -3683.42862 0.00000 -2546.94258 0.00000 DYNA PRESS> 0.00000 -2625.20329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171500 UPDECI: Nonbond update at step 1171520 UPDECI: Nonbond update at step 1171540 UPDECI: Nonbond update at step 1171560 UPDECI: Nonbond update at step 1171580 DYNA> 1171600 2343.20000 -3802.08909 2039.11407 -5841.20317 298.85798 DYNA PROP> 21.09429 -3781.12557 2095.63854 20.96352 2273.83157 DYNA INTERN> 693.31572 923.62781 0.00000 355.04170 291.05838 DYNA EXTERN> -1868.99856 -3682.27138 0.00000 -2552.97683 0.00000 DYNA PRESS> 0.00000 -1515.88772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1171600 2343.20000 -3802.08909 2039.11407 -5841.20317 298.85798 DYNA PROP> 21.09429 -3780.16735 2095.63854 21.92174 2273.83157 DYNA INTERN> 693.31572 923.62781 0.00000 355.04170 291.05838 DYNA EXTERN> -1868.99856 -3682.27138 0.00000 -2552.97683 0.00000 DYNA PRESS> 0.00000 -1515.88772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171600 UPDECI: Nonbond update at step 1171620 UPDECI: Nonbond update at step 1171640 UPDECI: Nonbond update at step 1171660 UPDECI: Nonbond update at step 1171680 DYNA> 1171700 2343.40000 -3798.50098 2029.29041 -5827.79139 297.41820 DYNA PROP> 21.70927 -3780.79001 2089.36456 17.71097 1932.13637 DYNA INTERN> 679.72246 936.11325 0.00000 358.50471 300.65510 DYNA EXTERN> -1849.58845 -3731.03831 0.00000 -2522.16015 0.00000 DYNA PRESS> 0.00000 -1288.09092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171700 UPDECI: Nonbond update at step 1171720 UPDECI: Nonbond update at step 1171740 UPDECI: Nonbond update at step 1171760 UPDECI: Nonbond update at step 1171780 DYNA> 1171800 2343.60000 -3799.19170 2042.47367 -5841.66537 299.35037 DYNA PROP> 21.29978 -3779.68124 2100.37150 19.51046 2063.37744 DYNA INTERN> 670.76962 920.69388 0.00000 376.07196 300.72311 DYNA EXTERN> -1890.59932 -3703.63828 0.00000 -2515.68636 0.00000 DYNA PRESS> 0.00000 -1375.58496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1171800 2343.60000 -3799.19170 2042.47367 -5841.66537 299.35037 DYNA PROP> 21.29978 -3780.97279 2100.37150 18.21891 2063.37744 DYNA INTERN> 670.76962 920.69388 0.00000 376.07196 300.72311 DYNA EXTERN> -1890.59932 -3703.63828 0.00000 -2515.68636 0.00000 DYNA PRESS> 0.00000 -1375.58496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171800 UPDECI: Nonbond update at step 1171820 UPDECI: Nonbond update at step 1171840 UPDECI: Nonbond update at step 1171860 UPDECI: Nonbond update at step 1171880 DYNA> 1171900 2343.80000 -3798.80584 2056.26610 -5855.07194 301.37183 DYNA PROP> 21.32122 -3779.52306 2114.47494 19.28279 2962.05008 DYNA INTERN> 669.84956 907.86546 0.00000 367.76685 317.49256 DYNA EXTERN> -1863.41706 -3723.77684 0.00000 -2530.85247 0.00000 DYNA PRESS> 0.00000 -1974.70006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1171900 UPDECI: Nonbond update at step 1171920 UPDECI: Nonbond update at step 1171940 UPDECI: Nonbond update at step 1171960 UPDECI: Nonbond update at step 1171980 DYNA> 1172000 2344.00000 -3798.32845 2009.26865 -5807.59710 294.48376 DYNA PROP> 21.14751 -3779.17885 2066.91697 19.14959 2746.44862 DYNA INTERN> 658.16267 936.86903 0.00000 391.37037 313.23755 DYNA EXTERN> -1871.91484 -3686.55377 0.00000 -2548.76810 0.00000 DYNA PRESS> 0.00000 -1830.96575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2344.00000 -3800.34195 2028.20624 -5828.54819 297.25930 AVER PROP> 21.24487 -3781.04697 2086.09252 19.29498 2083.80440 AVER INTERN> 663.68186 926.32926 0.00000 371.72989 306.14631 AVER EXTERN> -1847.15401 -3703.96189 0.00000 -2545.31961 0.00000 AVER PRESS> 0.00000 -1389.20293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2344.00000 1.60171 24.99562 25.78785 3.66343 FLUC PROP> 0.24278 1.07436 24.23430 1.30819 687.79467 FLUC INTERN> 17.71027 20.46561 0.00000 11.54621 11.75320 FLUC EXTERN> 23.83429 22.96488 0.00000 16.85222 0.00000 FLUC PRESS> 0.00000 458.52978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.54301555E-03 3.54301555E-03 E AT STEP 0 : -3782.8202 -3782.8202 CORR. COEFFICIENT : 0.95199207 0.95199207 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1172000 2344.00000 -3798.32845 2009.26865 -5807.59710 294.48376 DYNA PROP> 21.14751 -3777.42077 2066.91697 20.90768 2746.44862 DYNA INTERN> 658.16267 936.86903 0.00000 391.37037 313.23755 DYNA EXTERN> -1871.91484 -3686.55377 0.00000 -2548.76810 0.00000 DYNA PRESS> 0.00000 -1830.96575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172000 UPDECI: Nonbond update at step 1172020 UPDECI: Nonbond update at step 1172040 UPDECI: Nonbond update at step 1172060 UPDECI: Nonbond update at step 1172080 DYNA> 1172100 2344.20000 -3799.69106 2034.46426 -5834.15532 298.17649 DYNA PROP> 21.17785 -3780.13711 2092.36584 19.55395 2364.00574 DYNA INTERN> 642.25863 968.84373 0.00000 364.79751 301.55475 DYNA EXTERN> -1855.25891 -3711.97414 0.00000 -2544.37689 0.00000 DYNA PRESS> 0.00000 -1576.00383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172100 UPDECI: Nonbond update at step 1172120 UPDECI: Nonbond update at step 1172140 UPDECI: Nonbond update at step 1172160 UPDECI: Nonbond update at step 1172180 DYNA> 1172200 2344.40000 -3800.86981 2058.78168 -5859.65149 301.74052 DYNA PROP> 20.92702 -3780.13805 2115.35221 20.73176 2676.58803 DYNA INTERN> 652.54998 923.73097 0.00000 382.94656 291.75464 DYNA EXTERN> -1851.14727 -3702.81749 0.00000 -2556.66887 0.00000 DYNA PRESS> 0.00000 -1784.39202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1172200 2344.40000 -3800.86981 2058.78168 -5859.65149 301.74052 DYNA PROP> 20.92702 -3775.26995 2115.35221 25.59985 2676.58803 DYNA INTERN> 652.54998 923.73097 0.00000 382.94656 291.75464 DYNA EXTERN> -1851.14727 -3702.81749 0.00000 -2556.66887 0.00000 DYNA PRESS> 0.00000 -1784.39202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172200 UPDECI: Nonbond update at step 1172220 UPDECI: Nonbond update at step 1172240 UPDECI: Nonbond update at step 1172260 UPDECI: Nonbond update at step 1172280 DYNA> 1172300 2344.60000 -3803.09470 2104.08436 -5907.17906 308.38020 DYNA PROP> 20.47907 -3779.26801 2158.37194 23.82669 1414.62585 DYNA INTERN> 610.45128 930.04470 0.00000 362.82781 308.47030 DYNA EXTERN> -1834.76922 -3735.52719 0.00000 -2548.67674 0.00000 DYNA PRESS> 0.00000 -943.08390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172300 UPDECI: Nonbond update at step 1172320 UPDECI: Nonbond update at step 1172340 UPDECI: Nonbond update at step 1172360 UPDECI: Nonbond update at step 1172380 DYNA> 1172400 2344.80000 -3795.72064 1975.32653 -5771.04716 289.50911 DYNA PROP> 21.68383 -3779.68518 2036.52616 16.03545 1303.15419 DYNA INTERN> 680.54265 936.86085 0.00000 371.10580 320.05830 DYNA EXTERN> -1841.50670 -3695.01674 0.00000 -2543.09132 0.00000 DYNA PRESS> 0.00000 -868.76946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1172400 2344.80000 -3795.72064 1975.32653 -5771.04716 289.50911 DYNA PROP> 21.68383 -3776.43902 2036.52616 19.28162 1303.15419 DYNA INTERN> 680.54265 936.86085 0.00000 371.10580 320.05830 DYNA EXTERN> -1841.50670 -3695.01674 0.00000 -2543.09132 0.00000 DYNA PRESS> 0.00000 -868.76946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172400 UPDECI: Nonbond update at step 1172420 UPDECI: Nonbond update at step 1172440 UPDECI: Nonbond update at step 1172460 UPDECI: Nonbond update at step 1172480 DYNA> 1172500 2345.00000 -3798.19823 2012.64163 -5810.83986 294.97811 DYNA PROP> 21.16874 -3778.74542 2070.71703 19.45281 2219.05683 DYNA INTERN> 678.29957 942.35541 0.00000 375.71504 285.47795 DYNA EXTERN> -1871.30222 -3678.75883 0.00000 -2542.62678 0.00000 DYNA PRESS> 0.00000 -1479.37122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172500 UPDECI: Nonbond update at step 1172520 UPDECI: Nonbond update at step 1172540 UPDECI: Nonbond update at step 1172560 UPDECI: Nonbond update at step 1172580 DYNA> 1172600 2345.20000 -3796.32245 1995.20486 -5791.52731 292.42253 DYNA PROP> 21.33563 -3778.88729 2054.54666 17.43516 3216.51556 DYNA INTERN> 663.66554 948.76478 0.00000 365.51010 326.19400 DYNA EXTERN> -1878.49999 -3670.11031 0.00000 -2547.05143 0.00000 DYNA PRESS> 0.00000 -2144.34370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1172600 2345.20000 -3796.32245 1995.20486 -5791.52731 292.42253 DYNA PROP> 21.33563 -3779.48819 2054.54666 16.83426 3216.51556 DYNA INTERN> 663.66554 948.76478 0.00000 365.51010 326.19400 DYNA EXTERN> -1878.49999 -3670.11031 0.00000 -2547.05143 0.00000 DYNA PRESS> 0.00000 -2144.34370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172600 UPDECI: Nonbond update at step 1172620 UPDECI: Nonbond update at step 1172640 UPDECI: Nonbond update at step 1172660 UPDECI: Nonbond update at step 1172680 DYNA> 1172700 2345.40000 -3799.23064 2060.37909 -5859.60973 301.97464 DYNA PROP> 20.84200 -3777.78150 2115.93624 21.44914 1729.26292 DYNA INTERN> 641.43031 893.61845 0.00000 393.99008 299.45420 DYNA EXTERN> -1846.34123 -3700.30824 0.00000 -2541.45331 0.00000 DYNA PRESS> 0.00000 -1152.84195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172700 UPDECI: Nonbond update at step 1172720 UPDECI: Nonbond update at step 1172740 UPDECI: Nonbond update at step 1172760 UPDECI: Nonbond update at step 1172780 DYNA> 1172800 2345.60000 -3796.51162 1986.74069 -5783.25231 291.18200 DYNA PROP> 21.07930 -3778.42094 2044.45839 18.09068 193.50604 DYNA INTERN> 643.15666 951.01560 0.00000 357.29043 313.86047 DYNA EXTERN> -1808.06087 -3704.14948 0.00000 -2536.36514 0.00000 DYNA PRESS> 0.00000 -129.00403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1172800 2345.60000 -3796.51162 1986.74069 -5783.25231 291.18200 DYNA PROP> 21.07930 -3779.90841 2044.45839 16.60321 193.50604 DYNA INTERN> 643.15666 951.01560 0.00000 357.29043 313.86047 DYNA EXTERN> -1808.06087 -3704.14948 0.00000 -2536.36514 0.00000 DYNA PRESS> 0.00000 -129.00403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172800 UPDECI: Nonbond update at step 1172820 UPDECI: Nonbond update at step 1172840 UPDECI: Nonbond update at step 1172860 UPDECI: Nonbond update at step 1172880 DYNA> 1172900 2345.80000 -3798.41710 2064.95814 -5863.37524 302.64576 DYNA PROP> 20.92934 -3779.07415 2121.55164 19.34295 1972.08960 DYNA INTERN> 655.07001 937.49076 0.00000 353.01674 302.02664 DYNA EXTERN> -1880.31894 -3685.35015 0.00000 -2545.31030 0.00000 DYNA PRESS> 0.00000 -1314.72640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1172900 UPDECI: Nonbond update at step 1172920 UPDECI: Nonbond update at step 1172940 UPDECI: Nonbond update at step 1172960 UPDECI: Nonbond update at step 1172980 DYNA> 1173000 2346.00000 -3799.27861 2081.72242 -5881.00103 305.10277 DYNA PROP> 20.82813 -3779.68335 2137.64738 19.59526 967.76768 DYNA INTERN> 643.36066 913.87013 0.00000 361.90620 303.47713 DYNA EXTERN> -1865.58481 -3701.33469 0.00000 -2536.69565 0.00000 DYNA PRESS> 0.00000 -645.17846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2346.00000 -3798.43089 2029.84791 -5828.27880 297.49991 AVER PROP> 21.16732 -3779.19133 2087.56743 19.23956 2098.20743 AVER INTERN> 660.90430 930.63687 0.00000 369.69710 304.89355 AVER EXTERN> -1845.16357 -3704.44150 0.00000 -2544.80555 0.00000 AVER PRESS> 0.00000 -1398.80495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2346.00000 1.27636 24.25893 24.96354 3.55545 FLUC PROP> 0.21501 0.74139 23.68582 1.11496 684.72363 FLUC INTERN> 17.20040 19.92733 0.00000 13.31522 12.73760 FLUC EXTERN> 20.61595 21.13843 0.00000 5.34158 0.00000 FLUC PRESS> 0.00000 456.48242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65890231E-03 1.65890231E-03 E AT STEP 0 : -3780.0216 -3780.0216 CORR. COEFFICIENT : 0.64592733 0.64592733 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1173000 2346.00000 -3799.27861 2081.72242 -5881.00103 305.10277 DYNA PROP> 20.82813 -3782.45695 2137.64738 16.82167 967.76768 DYNA INTERN> 643.36066 913.87013 0.00000 361.90620 303.47713 DYNA EXTERN> -1865.58481 -3701.33469 0.00000 -2536.69565 0.00000 DYNA PRESS> 0.00000 -645.17846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173000 UPDECI: Nonbond update at step 1173020 UPDECI: Nonbond update at step 1173040 UPDECI: Nonbond update at step 1173060 UPDECI: Nonbond update at step 1173080 DYNA> 1173100 2346.20000 -3797.80162 2041.95610 -5839.75772 299.27452 DYNA PROP> 21.11608 -3779.51142 2099.10020 18.29020 1365.50070 DYNA INTERN> 668.09353 906.83866 0.00000 375.83864 307.29534 DYNA EXTERN> -1855.79595 -3695.67388 0.00000 -2546.35407 0.00000 DYNA PRESS> 0.00000 -910.33380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173100 UPDECI: Nonbond update at step 1173120 UPDECI: Nonbond update at step 1173140 UPDECI: Nonbond update at step 1173160 UPDECI: Nonbond update at step 1173180 DYNA> 1173200 2346.40000 -3797.99938 2045.13594 -5843.13532 299.74056 DYNA PROP> 21.35280 -3779.35224 2103.29698 18.64714 2435.94140 DYNA INTERN> 667.34098 934.15558 0.00000 364.96500 294.51638 DYNA EXTERN> -1854.16410 -3705.65549 0.00000 -2544.29367 0.00000 DYNA PRESS> 0.00000 -1623.96094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1173200 2346.40000 -3797.99938 2045.13594 -5843.13532 299.74056 DYNA PROP> 21.35280 -3778.77074 2103.29698 19.22864 2435.94140 DYNA INTERN> 667.34098 934.15558 0.00000 364.96500 294.51638 DYNA EXTERN> -1854.16410 -3705.65549 0.00000 -2544.29367 0.00000 DYNA PRESS> 0.00000 -1623.96094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173200 UPDECI: Nonbond update at step 1173220 UPDECI: Nonbond update at step 1173240 UPDECI: Nonbond update at step 1173260 UPDECI: Nonbond update at step 1173280 DYNA> 1173300 2346.60000 -3799.68012 2066.58919 -5866.26931 302.88481 DYNA PROP> 21.18521 -3779.15308 2123.24417 20.52704 3961.12912 DYNA INTERN> 687.54982 899.55903 0.00000 339.67042 305.18435 DYNA EXTERN> -1869.22375 -3686.77601 0.00000 -2542.23317 0.00000 DYNA PRESS> 0.00000 -2640.75274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173300 UPDECI: Nonbond update at step 1173320 UPDECI: Nonbond update at step 1173340 UPDECI: Nonbond update at step 1173360 UPDECI: Nonbond update at step 1173380 DYNA> 1173400 2346.80000 -3796.15692 1983.44010 -5779.59702 290.69826 DYNA PROP> 21.58780 -3779.14720 2043.51903 17.00972 2487.50630 DYNA INTERN> 674.58558 957.04728 0.00000 366.82909 299.29002 DYNA EXTERN> -1853.53107 -3673.10223 0.00000 -2550.71569 0.00000 DYNA PRESS> 0.00000 -1658.33753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1173400 2346.80000 -3796.15692 1983.44010 -5779.59702 290.69826 DYNA PROP> 21.58780 -3774.44801 2043.51903 21.70891 2487.50630 DYNA INTERN> 674.58558 957.04728 0.00000 366.82909 299.29002 DYNA EXTERN> -1853.53107 -3673.10223 0.00000 -2550.71569 0.00000 DYNA PRESS> 0.00000 -1658.33753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173400 UPDECI: Nonbond update at step 1173420 UPDECI: Nonbond update at step 1173440 UPDECI: Nonbond update at step 1173460 UPDECI: Nonbond update at step 1173480 DYNA> 1173500 2347.00000 -3798.51435 2069.71709 -5868.23144 303.34324 DYNA PROP> 21.01759 -3778.27944 2127.06404 20.23491 2089.57077 DYNA INTERN> 697.43049 898.67383 0.00000 368.87979 273.40641 DYNA EXTERN> -1855.24669 -3701.62547 0.00000 -2549.74980 0.00000 DYNA PRESS> 0.00000 -1393.04718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173500 UPDECI: Nonbond update at step 1173520 UPDECI: Nonbond update at step 1173540 UPDECI: Nonbond update at step 1173560 UPDECI: Nonbond update at step 1173580 DYNA> 1173600 2347.20000 -3795.77083 2004.49131 -5800.26215 293.78358 DYNA PROP> 21.58011 -3777.37136 2063.67834 18.39947 1066.95042 DYNA INTERN> 683.07025 947.42059 0.00000 343.63913 294.93390 DYNA EXTERN> -1868.00289 -3657.63100 0.00000 -2543.69213 0.00000 DYNA PRESS> 0.00000 -711.30028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1173600 2347.20000 -3795.77083 2004.49131 -5800.26215 293.78358 DYNA PROP> 21.58011 -3774.12780 2063.67834 21.64303 1066.95042 DYNA INTERN> 683.07025 947.42059 0.00000 343.63913 294.93390 DYNA EXTERN> -1868.00289 -3657.63100 0.00000 -2543.69213 0.00000 DYNA PRESS> 0.00000 -711.30028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173600 UPDECI: Nonbond update at step 1173620 UPDECI: Nonbond update at step 1173640 UPDECI: Nonbond update at step 1173660 UPDECI: Nonbond update at step 1173680 DYNA> 1173700 2347.40000 -3796.75247 2025.70309 -5822.45556 296.89243 DYNA PROP> 21.33734 -3778.76220 2084.48568 17.99027 2743.14426 DYNA INTERN> 680.41832 923.85558 0.00000 380.83004 284.00324 DYNA EXTERN> -1850.06554 -3702.01305 0.00000 -2539.48416 0.00000 DYNA PRESS> 0.00000 -1828.76284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173700 UPDECI: Nonbond update at step 1173720 UPDECI: Nonbond update at step 1173740 UPDECI: Nonbond update at step 1173760 UPDECI: Nonbond update at step 1173780 DYNA> 1173800 2347.60000 -3796.74407 1986.74480 -5783.48887 291.18260 DYNA PROP> 21.21288 -3778.84797 2045.37178 17.89610 2006.94487 DYNA INTERN> 664.14633 925.22304 0.00000 363.38746 323.46023 DYNA EXTERN> -1813.35624 -3692.28462 0.00000 -2554.06507 0.00000 DYNA PRESS> 0.00000 -1337.96325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1173800 2347.60000 -3796.74407 1986.74480 -5783.48887 291.18260 DYNA PROP> 21.21288 -3777.56034 2045.37178 19.18373 2006.94487 DYNA INTERN> 664.14633 925.22304 0.00000 363.38746 323.46023 DYNA EXTERN> -1813.35624 -3692.28462 0.00000 -2554.06507 0.00000 DYNA PRESS> 0.00000 -1337.96325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173800 UPDECI: Nonbond update at step 1173820 UPDECI: Nonbond update at step 1173840 UPDECI: Nonbond update at step 1173860 UPDECI: Nonbond update at step 1173880 DYNA> 1173900 2347.80000 -3795.90053 1965.37064 -5761.27117 288.04995 DYNA PROP> 21.50505 -3779.28121 2025.20003 16.61932 2375.48049 DYNA INTERN> 682.54500 938.48038 0.00000 395.36468 307.68922 DYNA EXTERN> -1841.91238 -3669.53742 0.00000 -2573.90064 0.00000 DYNA PRESS> 0.00000 -1583.65366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1173900 UPDECI: Nonbond update at step 1173920 UPDECI: Nonbond update at step 1173940 UPDECI: Nonbond update at step 1173960 UPDECI: Nonbond update at step 1173980 DYNA> 1174000 2348.00000 -3798.99518 2042.98515 -5841.98032 299.42534 DYNA PROP> 21.10697 -3778.52934 2099.32282 20.46583 3345.19096 DYNA INTERN> 675.42929 888.33000 0.00000 370.12447 317.82828 DYNA EXTERN> -1839.46139 -3683.83100 0.00000 -2570.39998 0.00000 DYNA PRESS> 0.00000 -2230.12731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2348.00000 -3798.00123 2025.34832 -5823.34955 296.84044 AVER PROP> 21.16175 -3778.80465 2082.93144 19.19658 2055.71913 AVER INTERN> 665.42905 929.74092 0.00000 366.17734 300.69053 AVER EXTERN> -1842.50314 -3693.42875 0.00000 -2549.45551 0.00000 AVER PRESS> 0.00000 -1370.47942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2348.00000 1.31211 27.22344 28.06698 3.98994 FLUC PROP> 0.25885 0.56335 26.42943 1.35428 790.92196 FLUC INTERN> 19.30040 23.06325 0.00000 14.29819 12.64904 FLUC EXTERN> 20.32942 15.48421 0.00000 11.43178 0.00000 FLUC PRESS> 0.00000 527.28131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.56890543E-04 8.56890543E-04 E AT STEP 0 : -3779.2335 -3779.2335 CORR. COEFFICIENT : 0.43909290 0.43909290 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1174000 2348.00000 -3798.99518 2042.98515 -5841.98032 299.42534 DYNA PROP> 21.10697 -3774.71790 2099.32282 24.27728 3345.19096 DYNA INTERN> 675.42929 888.33000 0.00000 370.12447 317.82828 DYNA EXTERN> -1839.46139 -3683.83100 0.00000 -2570.39998 0.00000 DYNA PRESS> 0.00000 -2230.12731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174000 UPDECI: Nonbond update at step 1174020 UPDECI: Nonbond update at step 1174040 UPDECI: Nonbond update at step 1174060 UPDECI: Nonbond update at step 1174080 DYNA> 1174100 2348.20000 -3800.43066 2017.47168 -5817.90234 295.68601 DYNA PROP> 20.86184 -3778.88441 2072.61613 21.54626 1605.70028 DYNA INTERN> 654.91523 920.77681 0.00000 361.27615 301.28327 DYNA EXTERN> -1822.39552 -3669.47661 0.00000 -2564.28168 0.00000 DYNA PRESS> 0.00000 -1070.46685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174100 UPDECI: Nonbond update at step 1174120 UPDECI: Nonbond update at step 1174140 UPDECI: Nonbond update at step 1174160 UPDECI: Nonbond update at step 1174180 DYNA> 1174200 2348.40000 -3798.21005 2004.88808 -5803.09813 293.84173 DYNA PROP> 21.24638 -3779.63135 2062.65636 18.57871 1402.34346 DYNA INTERN> 657.50673 943.79095 0.00000 358.56110 306.14244 DYNA EXTERN> -1783.65015 -3698.29697 0.00000 -2587.15223 0.00000 DYNA PRESS> 0.00000 -934.89564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1174200 2348.40000 -3798.21005 2004.88808 -5803.09813 293.84173 DYNA PROP> 21.24638 -3784.51407 2062.65636 13.69599 1402.34346 DYNA INTERN> 657.50673 943.79095 0.00000 358.56110 306.14244 DYNA EXTERN> -1783.65015 -3698.29697 0.00000 -2587.15223 0.00000 DYNA PRESS> 0.00000 -934.89564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174200 UPDECI: Nonbond update at step 1174220 UPDECI: Nonbond update at step 1174240 UPDECI: Nonbond update at step 1174260 UPDECI: Nonbond update at step 1174280 DYNA> 1174300 2348.60000 -3799.84184 2035.62140 -5835.46324 298.34609 DYNA PROP> 21.02149 -3779.41641 2092.26849 20.42543 3218.31517 DYNA INTERN> 644.45821 904.88950 0.00000 406.01312 293.50140 DYNA EXTERN> -1794.29480 -3712.01258 0.00000 -2578.01808 0.00000 DYNA PRESS> 0.00000 -2145.54344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174300 UPDECI: Nonbond update at step 1174320 UPDECI: Nonbond update at step 1174340 UPDECI: Nonbond update at step 1174360 UPDECI: Nonbond update at step 1174380 DYNA> 1174400 2348.80000 -3796.96823 1988.96003 -5785.92826 291.50727 DYNA PROP> 21.46713 -3779.14576 2047.82583 17.82246 1282.57353 DYNA INTERN> 687.32529 921.06931 0.00000 366.60048 301.13734 DYNA EXTERN> -1809.56258 -3675.57900 0.00000 -2576.91911 0.00000 DYNA PRESS> 0.00000 -855.04902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1174400 2348.80000 -3796.96823 1988.96003 -5785.92826 291.50727 DYNA PROP> 21.46713 -3779.24567 2047.82583 17.72256 1282.57353 DYNA INTERN> 687.32529 921.06931 0.00000 366.60048 301.13734 DYNA EXTERN> -1809.56258 -3675.57900 0.00000 -2576.91911 0.00000 DYNA PRESS> 0.00000 -855.04902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174400 UPDECI: Nonbond update at step 1174420 UPDECI: Nonbond update at step 1174440 UPDECI: Nonbond update at step 1174460 UPDECI: Nonbond update at step 1174480 DYNA> 1174500 2349.00000 -3799.24685 2043.24421 -5842.49106 299.46331 DYNA PROP> 20.95777 -3778.74192 2099.94480 20.50492 3624.66937 DYNA INTERN> 649.58880 947.44273 0.00000 377.35411 300.09608 DYNA EXTERN> -1838.16502 -3717.70878 0.00000 -2561.09898 0.00000 DYNA PRESS> 0.00000 -2416.44625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174500 UPDECI: Nonbond update at step 1174520 UPDECI: Nonbond update at step 1174540 UPDECI: Nonbond update at step 1174560 UPDECI: Nonbond update at step 1174580 DYNA> 1174600 2349.20000 -3797.28238 2015.71429 -5812.99667 295.42845 DYNA PROP> 21.27368 -3777.96155 2072.89762 19.32083 1928.07830 DYNA INTERN> 682.05855 942.83620 0.00000 384.89092 292.06775 DYNA EXTERN> -1856.38217 -3715.56460 0.00000 -2542.90333 0.00000 DYNA PRESS> 0.00000 -1285.38554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1174600 2349.20000 -3797.28238 2015.71429 -5812.99667 295.42845 DYNA PROP> 21.27368 -3779.32758 2072.89762 17.95480 1928.07830 DYNA INTERN> 682.05855 942.83620 0.00000 384.89092 292.06775 DYNA EXTERN> -1856.38217 -3715.56460 0.00000 -2542.90333 0.00000 DYNA PRESS> 0.00000 -1285.38554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174600 UPDECI: Nonbond update at step 1174620 UPDECI: Nonbond update at step 1174640 UPDECI: Nonbond update at step 1174660 UPDECI: Nonbond update at step 1174680 DYNA> 1174700 2349.40000 -3796.33993 2013.20993 -5809.54987 295.06140 DYNA PROP> 21.01026 -3776.11411 2069.21666 20.22582 1071.11684 DYNA INTERN> 670.27901 920.72842 0.00000 400.77134 313.27157 DYNA EXTERN> -1884.86838 -3697.67907 0.00000 -2532.05276 0.00000 DYNA PRESS> 0.00000 -714.07789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174700 UPDECI: Nonbond update at step 1174720 UPDECI: Nonbond update at step 1174740 UPDECI: Nonbond update at step 1174760 UPDECI: Nonbond update at step 1174780 DYNA> 1174800 2349.60000 -3794.40847 2012.28420 -5806.69267 294.92572 DYNA PROP> 21.17461 -3776.09954 2069.74093 18.30892 3219.98219 DYNA INTERN> 689.50029 931.63622 0.00000 386.26108 283.33966 DYNA EXTERN> -1835.26124 -3722.29279 0.00000 -2539.87588 0.00000 DYNA PRESS> 0.00000 -2146.65479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1174800 2349.60000 -3794.40847 2012.28420 -5806.69267 294.92572 DYNA PROP> 21.17461 -3777.63626 2069.74093 16.77221 3219.98219 DYNA INTERN> 689.50029 931.63622 0.00000 386.26108 283.33966 DYNA EXTERN> -1835.26124 -3722.29279 0.00000 -2539.87588 0.00000 DYNA PRESS> 0.00000 -2146.65479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174800 UPDECI: Nonbond update at step 1174820 UPDECI: Nonbond update at step 1174840 UPDECI: Nonbond update at step 1174860 UPDECI: Nonbond update at step 1174880 DYNA> 1174900 2349.80000 -3794.56638 2002.54165 -5797.10803 293.49783 DYNA PROP> 21.10082 -3775.67751 2059.56971 18.88887 1757.56934 DYNA INTERN> 644.77893 938.06622 0.00000 371.28337 317.05988 DYNA EXTERN> -1830.10804 -3715.92931 0.00000 -2522.25907 0.00000 DYNA PRESS> 0.00000 -1171.71289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1174900 UPDECI: Nonbond update at step 1174920 UPDECI: Nonbond update at step 1174940 UPDECI: Nonbond update at step 1174960 UPDECI: Nonbond update at step 1174980 DYNA> 1175000 2350.00000 -3796.41260 2021.95726 -5818.36986 296.34343 DYNA PROP> 21.09352 -3776.90624 2079.23391 19.50637 1797.72509 DYNA INTERN> 654.36037 968.48783 0.00000 371.56138 283.25378 DYNA EXTERN> -1838.85388 -3712.70608 0.00000 -2544.47327 0.00000 DYNA PRESS> 0.00000 -1198.48340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2350.00000 -3797.07583 2021.78999 -5818.86582 296.31892 AVER PROP> 21.15406 -3777.96852 2079.11948 19.10731 2052.16217 AVER INTERN> 666.86785 922.55521 0.00000 379.43077 298.82751 AVER EXTERN> -1830.00426 -3700.18779 0.00000 -2556.35511 0.00000 AVER PRESS> 0.00000 -1368.10811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2350.00000 1.82544 23.09136 23.64326 3.38433 FLUC PROP> 0.22462 1.39918 22.39073 1.16928 839.66548 FLUC INTERN> 18.35457 20.38796 0.00000 13.22885 12.53733 FLUC EXTERN> 26.53099 20.04104 0.00000 20.95823 0.00000 FLUC PRESS> 0.00000 559.77699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.11110075E-03 4.11110075E-03 E AT STEP 0 : -3780.0261 -3780.0261 CORR. COEFFICIENT : 0.84819227 0.84819227 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1175000 2350.00000 -3796.41260 2021.95726 -5818.36986 296.34343 DYNA PROP> 21.09352 -3775.86165 2079.23391 20.55096 1797.72509 DYNA INTERN> 654.36037 968.48783 0.00000 371.56138 283.25378 DYNA EXTERN> -1838.85388 -3712.70608 0.00000 -2544.47327 0.00000 DYNA PRESS> 0.00000 -1198.48340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175000 UPDECI: Nonbond update at step 1175020 UPDECI: Nonbond update at step 1175040 UPDECI: Nonbond update at step 1175060 UPDECI: Nonbond update at step 1175080 DYNA> 1175100 2350.20000 -3795.57691 2068.75436 -5864.33127 303.20214 DYNA PROP> 21.30186 -3776.98416 2126.84673 18.59275 2029.65563 DYNA INTERN> 662.17546 914.35122 0.00000 383.01019 271.89223 DYNA EXTERN> -1857.94106 -3690.81077 0.00000 -2547.00854 0.00000 DYNA PRESS> 0.00000 -1353.10376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175100 UPDECI: Nonbond update at step 1175120 UPDECI: Nonbond update at step 1175140 UPDECI: Nonbond update at step 1175160 UPDECI: Nonbond update at step 1175180 DYNA> 1175200 2350.40000 -3796.96177 1999.87127 -5796.83305 293.10645 DYNA PROP> 21.25693 -3777.55461 2057.63586 19.40716 2368.26014 DYNA INTERN> 668.48336 947.79008 0.00000 380.30575 303.15274 DYNA EXTERN> -1857.73080 -3683.97605 0.00000 -2554.85813 0.00000 DYNA PRESS> 0.00000 -1578.84009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1175200 2350.40000 -3796.96177 1999.87127 -5796.83305 293.10645 DYNA PROP> 21.25693 -3777.55870 2057.63586 19.40307 2368.26014 DYNA INTERN> 668.48336 947.79008 0.00000 380.30575 303.15274 DYNA EXTERN> -1857.73080 -3683.97605 0.00000 -2554.85813 0.00000 DYNA PRESS> 0.00000 -1578.84009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175200 UPDECI: Nonbond update at step 1175220 UPDECI: Nonbond update at step 1175240 UPDECI: Nonbond update at step 1175260 UPDECI: Nonbond update at step 1175280 DYNA> 1175300 2350.60000 -3796.18916 2003.85792 -5800.04708 293.69075 DYNA PROP> 21.25900 -3778.00055 2062.42031 18.18861 1521.02377 DYNA INTERN> 681.85051 917.55843 0.00000 386.65934 308.74129 DYNA EXTERN> -1847.59982 -3680.22895 0.00000 -2567.02789 0.00000 DYNA PRESS> 0.00000 -1014.01585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175300 UPDECI: Nonbond update at step 1175320 UPDECI: Nonbond update at step 1175340 UPDECI: Nonbond update at step 1175360 UPDECI: Nonbond update at step 1175380 DYNA> 1175400 2350.80000 -3794.25641 1971.41845 -5765.67486 288.93633 DYNA PROP> 21.58334 -3777.21461 2031.07320 17.04180 2677.89793 DYNA INTERN> 694.54233 926.92844 0.00000 383.69942 309.59994 DYNA EXTERN> -1847.46759 -3672.12264 0.00000 -2560.85476 0.00000 DYNA PRESS> 0.00000 -1785.26528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1175400 2350.80000 -3794.25641 1971.41845 -5765.67486 288.93633 DYNA PROP> 21.58334 -3769.17024 2031.07320 25.08617 2677.89793 DYNA INTERN> 694.54233 926.92844 0.00000 383.69942 309.59994 DYNA EXTERN> -1847.46759 -3672.12264 0.00000 -2560.85476 0.00000 DYNA PRESS> 0.00000 -1785.26528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175400 UPDECI: Nonbond update at step 1175420 UPDECI: Nonbond update at step 1175440 UPDECI: Nonbond update at step 1175460 UPDECI: Nonbond update at step 1175480 DYNA> 1175500 2351.00000 -3795.33805 2028.51250 -5823.85055 297.30419 DYNA PROP> 21.33301 -3777.40233 2086.73893 17.93572 2041.70032 DYNA INTERN> 670.52706 920.11840 0.00000 389.57114 294.16452 DYNA EXTERN> -1827.99604 -3722.39006 0.00000 -2547.84557 0.00000 DYNA PRESS> 0.00000 -1361.13355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175500 UPDECI: Nonbond update at step 1175520 UPDECI: Nonbond update at step 1175540 UPDECI: Nonbond update at step 1175560 UPDECI: Nonbond update at step 1175580 DYNA> 1175600 2351.20000 -3793.32540 1938.18151 -5731.50691 284.06504 DYNA PROP> 21.63466 -3777.24027 1997.65254 16.08513 3211.89592 DYNA INTERN> 706.38235 930.46230 0.00000 394.16581 307.69163 DYNA EXTERN> -1839.28612 -3670.15502 0.00000 -2560.76786 0.00000 DYNA PRESS> 0.00000 -2141.26395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1175600 2351.20000 -3793.32540 1938.18151 -5731.50691 284.06504 DYNA PROP> 21.63466 -3772.46110 1997.65254 20.86430 3211.89592 DYNA INTERN> 706.38235 930.46230 0.00000 394.16581 307.69163 DYNA EXTERN> -1839.28612 -3670.15502 0.00000 -2560.76786 0.00000 DYNA PRESS> 0.00000 -2141.26395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175600 UPDECI: Nonbond update at step 1175620 UPDECI: Nonbond update at step 1175640 UPDECI: Nonbond update at step 1175660 UPDECI: Nonbond update at step 1175680 DYNA> 1175700 2351.40000 -3797.07161 1966.98663 -5764.05823 288.28679 DYNA PROP> 21.25827 -3777.57817 2024.09910 19.49344 2130.69424 DYNA INTERN> 681.01098 926.35787 0.00000 398.43373 293.10608 DYNA EXTERN> -1812.92785 -3687.06406 0.00000 -2562.97498 0.00000 DYNA PRESS> 0.00000 -1420.46282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175700 UPDECI: Nonbond update at step 1175720 UPDECI: Nonbond update at step 1175740 UPDECI: Nonbond update at step 1175760 UPDECI: Nonbond update at step 1175780 DYNA> 1175800 2351.60000 -3797.48173 2063.72760 -5861.20933 302.46541 DYNA PROP> 21.10951 -3777.54301 2120.37666 19.93872 1530.96150 DYNA INTERN> 672.92865 894.94861 0.00000 346.58930 288.93965 DYNA EXTERN> -1792.73763 -3716.59231 0.00000 -2555.28560 0.00000 DYNA PRESS> 0.00000 -1020.64100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1175800 2351.60000 -3797.48173 2063.72760 -5861.20933 302.46541 DYNA PROP> 21.10951 -3775.91445 2120.37666 21.56728 1530.96150 DYNA INTERN> 672.92865 894.94861 0.00000 346.58930 288.93965 DYNA EXTERN> -1792.73763 -3716.59231 0.00000 -2555.28560 0.00000 DYNA PRESS> 0.00000 -1020.64100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175800 UPDECI: Nonbond update at step 1175820 UPDECI: Nonbond update at step 1175840 UPDECI: Nonbond update at step 1175860 UPDECI: Nonbond update at step 1175880 DYNA> 1175900 2351.80000 -3796.02914 1986.56669 -5782.59583 291.15650 DYNA PROP> 21.15134 -3777.25460 2043.45956 18.77455 1597.62456 DYNA INTERN> 654.25835 940.50178 0.00000 371.71806 326.87752 DYNA EXTERN> -1838.37956 -3678.41410 0.00000 -2559.15788 0.00000 DYNA PRESS> 0.00000 -1065.08304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1175900 UPDECI: Nonbond update at step 1175920 UPDECI: Nonbond update at step 1175940 UPDECI: Nonbond update at step 1175960 UPDECI: Nonbond update at step 1175980 DYNA> 1176000 2352.00000 -3795.09567 2022.14961 -5817.24528 296.37162 DYNA PROP> 21.06280 -3776.38196 2078.71506 18.71371 430.87533 DYNA INTERN> 658.41010 919.57376 0.00000 376.91727 307.35543 DYNA EXTERN> -1822.11213 -3708.01962 0.00000 -2549.37008 0.00000 DYNA PRESS> 0.00000 -287.25022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2352.00000 -3796.34311 2022.68814 -5819.03125 296.45055 AVER PROP> 21.14406 -3777.22016 2080.05769 19.12295 2106.03109 AVER INTERN> 662.20230 926.72664 0.00000 379.66901 296.77197 AVER EXTERN> -1829.55301 -3698.70253 0.00000 -2556.14562 0.00000 AVER PRESS> 0.00000 -1404.02073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2352.00000 1.22185 25.81324 26.49642 3.78326 FLUC PROP> 0.23977 0.41190 25.11561 1.25031 716.67020 FLUC INTERN> 19.16554 19.58385 0.00000 12.52579 13.67993 FLUC EXTERN> 19.28927 16.04416 0.00000 7.03521 0.00000 FLUC PRESS> 0.00000 477.78013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.96752471E-05 -6.96752471E-05 E AT STEP 0 : -3777.1853 -3777.1853 CORR. COEFFICIENT : -4.88315630E-02 -4.88315630E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1176000 2352.00000 -3795.09567 2022.14961 -5817.24528 296.37162 DYNA PROP> 21.06280 -3774.87018 2078.71506 20.22549 430.87533 DYNA INTERN> 658.41010 919.57376 0.00000 376.91727 307.35543 DYNA EXTERN> -1822.11213 -3708.01962 0.00000 -2549.37008 0.00000 DYNA PRESS> 0.00000 -287.25022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176000 UPDECI: Nonbond update at step 1176020 UPDECI: Nonbond update at step 1176040 UPDECI: Nonbond update at step 1176060 UPDECI: Nonbond update at step 1176080 DYNA> 1176100 2352.20000 -3795.78951 2018.75745 -5814.54697 295.87446 DYNA PROP> 20.82368 -3777.10539 2075.70713 18.68412 1744.30562 DYNA INTERN> 656.71902 953.68753 0.00000 376.32129 303.21928 DYNA EXTERN> -1831.54597 -3718.20673 0.00000 -2554.74139 0.00000 DYNA PRESS> 0.00000 -1162.87041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176100 UPDECI: Nonbond update at step 1176120 UPDECI: Nonbond update at step 1176140 UPDECI: Nonbond update at step 1176160 UPDECI: Nonbond update at step 1176180 DYNA> 1176200 2352.40000 -3795.78135 2010.73981 -5806.52116 294.69937 DYNA PROP> 21.00951 -3776.94641 2067.60969 18.83494 3154.94691 DYNA INTERN> 657.57744 951.19255 0.00000 367.07848 318.29800 DYNA EXTERN> -1852.80675 -3689.49668 0.00000 -2558.36421 0.00000 DYNA PRESS> 0.00000 -2103.29794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1176200 2352.40000 -3795.78135 2010.73981 -5806.52116 294.69937 DYNA PROP> 21.00951 -3775.45371 2067.60969 20.32764 3154.94691 DYNA INTERN> 657.57744 951.19255 0.00000 367.07848 318.29800 DYNA EXTERN> -1852.80675 -3689.49668 0.00000 -2558.36421 0.00000 DYNA PRESS> 0.00000 -2103.29794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176200 UPDECI: Nonbond update at step 1176220 UPDECI: Nonbond update at step 1176240 UPDECI: Nonbond update at step 1176260 UPDECI: Nonbond update at step 1176280 DYNA> 1176300 2352.60000 -3795.42392 2035.83172 -5831.25564 298.37691 DYNA PROP> 20.96100 -3775.96294 2092.15411 19.46098 3499.69652 DYNA INTERN> 652.26582 904.52718 0.00000 387.05865 312.52528 DYNA EXTERN> -1872.60075 -3644.47205 0.00000 -2570.55978 0.00000 DYNA PRESS> 0.00000 -2333.13101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176300 UPDECI: Nonbond update at step 1176320 UPDECI: Nonbond update at step 1176340 UPDECI: Nonbond update at step 1176360 UPDECI: Nonbond update at step 1176380 DYNA> 1176400 2352.80000 -3795.06101 2041.78153 -5836.84254 299.24893 DYNA PROP> 21.18881 -3775.93846 2098.63870 19.12256 1153.30974 DYNA INTERN> 646.31661 924.73330 0.00000 381.76277 294.65480 DYNA EXTERN> -1830.33532 -3692.49028 0.00000 -2561.48443 0.00000 DYNA PRESS> 0.00000 -768.87316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1176400 2352.80000 -3795.06101 2041.78153 -5836.84254 299.24893 DYNA PROP> 21.18881 -3777.22592 2098.63870 17.83509 1153.30974 DYNA INTERN> 646.31661 924.73330 0.00000 381.76277 294.65480 DYNA EXTERN> -1830.33532 -3692.49028 0.00000 -2561.48443 0.00000 DYNA PRESS> 0.00000 -768.87316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176400 UPDECI: Nonbond update at step 1176420 UPDECI: Nonbond update at step 1176440 UPDECI: Nonbond update at step 1176460 UPDECI: Nonbond update at step 1176480 DYNA> 1176500 2353.00000 -3794.23257 1995.17946 -5789.41203 292.41881 DYNA PROP> 21.35550 -3776.10536 2053.23869 18.12721 1869.74256 DYNA INTERN> 694.00726 903.99085 0.00000 399.00980 288.34850 DYNA EXTERN> -1811.39861 -3709.15967 0.00000 -2554.21016 0.00000 DYNA PRESS> 0.00000 -1246.49504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176500 UPDECI: Nonbond update at step 1176520 UPDECI: Nonbond update at step 1176540 UPDECI: Nonbond update at step 1176560 UPDECI: Nonbond update at step 1176580 DYNA> 1176600 2353.20000 -3795.49462 2013.90509 -5809.39971 295.16329 DYNA PROP> 21.01215 -3776.10887 2070.16364 19.38575 2646.85022 DYNA INTERN> 660.64262 941.50805 0.00000 386.91072 321.42368 DYNA EXTERN> -1813.36607 -3741.74847 0.00000 -2564.77025 0.00000 DYNA PRESS> 0.00000 -1764.56682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1176600 2353.20000 -3795.49462 2013.90509 -5809.39971 295.16329 DYNA PROP> 21.01215 -3778.71943 2070.16364 16.77519 2646.85022 DYNA INTERN> 660.64262 941.50805 0.00000 386.91072 321.42368 DYNA EXTERN> -1813.36607 -3741.74847 0.00000 -2564.77025 0.00000 DYNA PRESS> 0.00000 -1764.56682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176600 UPDECI: Nonbond update at step 1176620 UPDECI: Nonbond update at step 1176640 UPDECI: Nonbond update at step 1176660 UPDECI: Nonbond update at step 1176680 DYNA> 1176700 2353.40000 -3795.44975 2063.99422 -5859.44397 302.50448 DYNA PROP> 20.70096 -3775.78064 2119.50574 19.66911 2968.29724 DYNA INTERN> 626.73462 937.28482 0.00000 369.07808 320.99228 DYNA EXTERN> -1778.71008 -3769.40598 0.00000 -2565.41772 0.00000 DYNA PRESS> 0.00000 -1978.86483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176700 UPDECI: Nonbond update at step 1176720 UPDECI: Nonbond update at step 1176740 UPDECI: Nonbond update at step 1176760 UPDECI: Nonbond update at step 1176780 DYNA> 1176800 2353.60000 -3793.48229 2022.49775 -5815.98003 296.42265 DYNA PROP> 21.03357 -3775.36028 2079.71684 18.12201 1466.34944 DYNA INTERN> 671.26613 930.46847 0.00000 368.31440 307.07360 DYNA EXTERN> -1834.35848 -3697.25717 0.00000 -2561.48699 0.00000 DYNA PRESS> 0.00000 -977.56629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1176800 2353.60000 -3793.48229 2022.49775 -5815.98003 296.42265 DYNA PROP> 21.03357 -3770.05073 2079.71684 23.43156 1466.34944 DYNA INTERN> 671.26613 930.46847 0.00000 368.31440 307.07360 DYNA EXTERN> -1834.35848 -3697.25717 0.00000 -2561.48699 0.00000 DYNA PRESS> 0.00000 -977.56629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176800 UPDECI: Nonbond update at step 1176820 UPDECI: Nonbond update at step 1176840 UPDECI: Nonbond update at step 1176860 UPDECI: Nonbond update at step 1176880 DYNA> 1176900 2353.80000 -3794.50995 2066.98611 -5861.49606 302.94298 DYNA PROP> 20.76101 -3774.99753 2122.88995 19.51242 2389.18978 DYNA INTERN> 636.00642 919.01785 0.00000 361.19239 316.03479 DYNA EXTERN> -1858.29980 -3685.07028 0.00000 -2550.37742 0.00000 DYNA PRESS> 0.00000 -1592.79318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1176900 UPDECI: Nonbond update at step 1176920 UPDECI: Nonbond update at step 1176940 UPDECI: Nonbond update at step 1176960 UPDECI: Nonbond update at step 1176980 DYNA> 1177000 2354.00000 -3792.04724 2028.37464 -5820.42188 297.28398 DYNA PROP> 21.35502 -3774.25904 2086.06424 17.78820 2376.56956 DYNA INTERN> 686.14845 916.44227 0.00000 371.22480 322.21920 DYNA EXTERN> -1845.60696 -3732.56767 0.00000 -2538.28197 0.00000 DYNA PRESS> 0.00000 -1584.37971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2354.00000 -3794.78019 2026.51196 -5821.29215 297.01098 AVER PROP> 21.01751 -3775.86730 2083.25602 18.91289 2156.45350 AVER INTERN> 654.70141 930.44471 0.00000 376.28059 305.59653 AVER EXTERN> -1829.85174 -3700.19517 0.00000 -2558.26848 0.00000 AVER PRESS> 0.00000 -1437.63567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2354.00000 1.20752 23.37281 23.85223 3.42558 FLUC PROP> 0.20636 0.71382 22.75782 1.05093 672.62191 FLUC INTERN> 17.30687 19.72922 0.00000 12.30502 12.47750 FLUC EXTERN> 25.17259 26.18392 0.00000 6.62645 0.00000 FLUC PRESS> 0.00000 448.41461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.20128868E-03 2.20128868E-03 E AT STEP 0 : -3776.9690 -3776.9690 CORR. COEFFICIENT : 0.89022228 0.89022228 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1177000 2354.00000 -3792.04724 2028.37464 -5820.42188 297.28398 DYNA PROP> 21.35502 -3772.67271 2086.06424 19.37453 2376.56956 DYNA INTERN> 686.14845 916.44227 0.00000 371.22480 322.21920 DYNA EXTERN> -1845.60696 -3732.56767 0.00000 -2538.28197 0.00000 DYNA PRESS> 0.00000 -1584.37971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177000 UPDECI: Nonbond update at step 1177020 UPDECI: Nonbond update at step 1177040 UPDECI: Nonbond update at step 1177060 UPDECI: Nonbond update at step 1177080 DYNA> 1177100 2354.20000 -3794.61670 2020.25386 -5814.87055 296.09378 DYNA PROP> 20.88235 -3774.14762 2075.44827 20.46907 1105.97883 DYNA INTERN> 670.15131 896.81516 0.00000 403.52979 296.84693 DYNA EXTERN> -1849.48313 -3708.39799 0.00000 -2524.33262 0.00000 DYNA PRESS> 0.00000 -737.31922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177100 UPDECI: Nonbond update at step 1177120 UPDECI: Nonbond update at step 1177140 UPDECI: Nonbond update at step 1177160 UPDECI: Nonbond update at step 1177180 DYNA> 1177200 2354.40000 -3792.36899 2013.50054 -5805.86953 295.10399 DYNA PROP> 21.03774 -3773.84799 2070.85851 18.52100 1704.53752 DYNA INTERN> 674.89021 944.02898 0.00000 370.95759 280.43006 DYNA EXTERN> -1840.08016 -3715.96505 0.00000 -2520.13116 0.00000 DYNA PRESS> 0.00000 -1136.35835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1177200 2354.40000 -3792.36899 2013.50054 -5805.86953 295.10399 DYNA PROP> 21.03774 -3773.83749 2070.85851 18.53150 1704.53752 DYNA INTERN> 674.89021 944.02898 0.00000 370.95759 280.43006 DYNA EXTERN> -1840.08016 -3715.96505 0.00000 -2520.13116 0.00000 DYNA PRESS> 0.00000 -1136.35835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177200 UPDECI: Nonbond update at step 1177220 UPDECI: Nonbond update at step 1177240 UPDECI: Nonbond update at step 1177260 UPDECI: Nonbond update at step 1177280 DYNA> 1177300 2354.60000 -3792.28440 2042.97539 -5835.25978 299.42391 DYNA PROP> 21.24353 -3774.16151 2100.45359 18.12289 1424.06094 DYNA INTERN> 674.05735 917.80981 0.00000 381.79423 310.12233 DYNA EXTERN> -1875.27651 -3710.98934 0.00000 -2532.77765 0.00000 DYNA PRESS> 0.00000 -949.37396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177300 UPDECI: Nonbond update at step 1177320 UPDECI: Nonbond update at step 1177340 UPDECI: Nonbond update at step 1177360 UPDECI: Nonbond update at step 1177380 DYNA> 1177400 2354.80000 -3794.32952 2043.32548 -5837.65500 299.47522 DYNA PROP> 20.68779 -3774.02439 2098.88980 20.30514 1518.88446 DYNA INTERN> 625.97726 930.49859 0.00000 387.87917 318.10852 DYNA EXTERN> -1871.67795 -3691.03277 0.00000 -2537.40782 0.00000 DYNA PRESS> 0.00000 -1012.58964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1177400 2354.80000 -3794.32952 2043.32548 -5837.65500 299.47522 DYNA PROP> 20.68779 -3769.69156 2098.88980 24.63797 1518.88446 DYNA INTERN> 625.97726 930.49859 0.00000 387.87917 318.10852 DYNA EXTERN> -1871.67795 -3691.03277 0.00000 -2537.40782 0.00000 DYNA PRESS> 0.00000 -1012.58964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177400 UPDECI: Nonbond update at step 1177420 UPDECI: Nonbond update at step 1177440 UPDECI: Nonbond update at step 1177460 UPDECI: Nonbond update at step 1177480 DYNA> 1177500 2355.00000 -3793.88992 2037.26907 -5831.15899 298.58757 DYNA PROP> 20.99356 -3774.51593 2093.59679 19.37400 2817.71138 DYNA INTERN> 674.24285 947.91359 0.00000 390.39821 288.09286 DYNA EXTERN> -1853.79241 -3732.56193 0.00000 -2545.45216 0.00000 DYNA PRESS> 0.00000 -1878.47425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177500 UPDECI: Nonbond update at step 1177520 UPDECI: Nonbond update at step 1177540 UPDECI: Nonbond update at step 1177560 UPDECI: Nonbond update at step 1177580 DYNA> 1177600 2355.20000 -3793.60955 2006.77795 -5800.38750 294.11871 DYNA PROP> 20.84525 -3774.59300 2063.32950 19.01655 2621.07589 DYNA INTERN> 633.90984 937.88400 0.00000 389.55822 332.15712 DYNA EXTERN> -1854.86940 -3693.69512 0.00000 -2545.33217 0.00000 DYNA PRESS> 0.00000 -1747.38393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1177600 2355.20000 -3793.60955 2006.77795 -5800.38750 294.11871 DYNA PROP> 20.84525 -3776.36251 2063.32950 17.24704 2621.07589 DYNA INTERN> 633.90984 937.88400 0.00000 389.55822 332.15712 DYNA EXTERN> -1854.86940 -3693.69512 0.00000 -2545.33217 0.00000 DYNA PRESS> 0.00000 -1747.38393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177600 UPDECI: Nonbond update at step 1177620 UPDECI: Nonbond update at step 1177640 UPDECI: Nonbond update at step 1177660 UPDECI: Nonbond update at step 1177680 DYNA> 1177700 2355.40000 -3794.41674 2061.79945 -5856.21619 302.18281 DYNA PROP> 20.81926 -3773.82624 2116.83315 20.59051 1119.02010 DYNA INTERN> 641.08837 912.27102 0.00000 380.22786 299.77149 DYNA EXTERN> -1830.01439 -3721.77385 0.00000 -2537.78670 0.00000 DYNA PRESS> 0.00000 -746.01340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177700 UPDECI: Nonbond update at step 1177720 UPDECI: Nonbond update at step 1177740 UPDECI: Nonbond update at step 1177760 UPDECI: Nonbond update at step 1177780 DYNA> 1177800 2355.60000 -3792.48988 2013.90715 -5806.39703 295.16359 DYNA PROP> 20.92079 -3773.69626 2070.55940 18.79361 3058.30684 DYNA INTERN> 645.16957 948.30128 0.00000 384.68190 307.04322 DYNA EXTERN> -1828.39032 -3736.00150 0.00000 -2527.20116 0.00000 DYNA PRESS> 0.00000 -2038.87122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1177800 2355.60000 -3792.48988 2013.90715 -5806.39703 295.16359 DYNA PROP> 20.92079 -3772.78962 2070.55940 19.70026 3058.30684 DYNA INTERN> 645.16957 948.30128 0.00000 384.68190 307.04322 DYNA EXTERN> -1828.39032 -3736.00150 0.00000 -2527.20116 0.00000 DYNA PRESS> 0.00000 -2038.87122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177800 UPDECI: Nonbond update at step 1177820 UPDECI: Nonbond update at step 1177840 UPDECI: Nonbond update at step 1177860 UPDECI: Nonbond update at step 1177880 DYNA> 1177900 2355.80000 -3791.26456 2049.40635 -5840.67091 300.36645 DYNA PROP> 20.93318 -3773.28957 2105.91142 17.97499 3061.60116 DYNA INTERN> 660.22173 938.72523 0.00000 372.30646 307.80803 DYNA EXTERN> -1850.58159 -3744.94254 0.00000 -2524.20824 0.00000 DYNA PRESS> 0.00000 -2041.06744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1177900 UPDECI: Nonbond update at step 1177920 UPDECI: Nonbond update at step 1177940 UPDECI: Nonbond update at step 1177960 UPDECI: Nonbond update at step 1177980 DYNA> 1178000 2356.00000 -3791.03636 2001.88608 -5792.92244 293.40175 DYNA PROP> 21.00884 -3773.82683 2059.23248 17.20953 1025.09895 DYNA INTERN> 649.62963 973.63621 0.00000 364.65234 310.38444 DYNA EXTERN> -1853.44891 -3698.17795 0.00000 -2539.59820 0.00000 DYNA PRESS> 0.00000 -683.39930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2356.00000 -3792.94761 2031.61717 -5824.56478 297.75921 AVER PROP> 20.97742 -3774.07714 2088.22625 18.87047 2024.97437 AVER INTERN> 656.50607 936.99812 0.00000 378.37277 300.38449 AVER EXTERN> -1852.14091 -3710.95172 0.00000 -2533.73359 0.00000 AVER PRESS> 0.00000 -1349.98292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2356.00000 1.11502 25.43709 25.91624 3.72813 FLUC PROP> 0.21710 0.49597 24.86200 1.06984 876.97534 FLUC INTERN> 17.57415 20.03833 0.00000 11.54770 13.35991 FLUC EXTERN> 19.31853 17.89181 0.00000 8.32090 0.00000 FLUC PRESS> 0.00000 584.65023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.85953243E-04 6.85953243E-04 E AT STEP 0 : -3774.4205 -3774.4205 CORR. COEFFICIENT : 0.39925431 0.39925431 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1178000 2356.00000 -3791.03636 2001.88608 -5792.92244 293.40175 DYNA PROP> 21.00884 -3768.78126 2059.23248 22.25510 1025.09895 DYNA INTERN> 649.62963 973.63621 0.00000 364.65234 310.38444 DYNA EXTERN> -1853.44891 -3698.17795 0.00000 -2539.59820 0.00000 DYNA PRESS> 0.00000 -683.39930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178000 UPDECI: Nonbond update at step 1178020 UPDECI: Nonbond update at step 1178040 UPDECI: Nonbond update at step 1178060 UPDECI: Nonbond update at step 1178080 DYNA> 1178100 2356.20000 -3792.14139 2015.38745 -5807.52884 295.38054 DYNA PROP> 20.80363 -3773.38949 2071.41558 18.75190 2826.27654 DYNA INTERN> 647.13771 959.18398 0.00000 377.22288 289.56561 DYNA EXTERN> -1835.98389 -3708.59584 0.00000 -2536.05928 0.00000 DYNA PRESS> 0.00000 -1884.18436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178100 UPDECI: Nonbond update at step 1178120 UPDECI: Nonbond update at step 1178140 UPDECI: Nonbond update at step 1178160 UPDECI: Nonbond update at step 1178180 DYNA> 1178200 2356.40000 -3791.01688 2030.85444 -5821.87132 297.64743 DYNA PROP> 21.11966 -3772.56190 2088.15399 18.45498 1033.73403 DYNA INTERN> 663.61434 934.84669 0.00000 372.12196 302.57695 DYNA EXTERN> -1858.53907 -3710.41035 0.00000 -2526.08185 0.00000 DYNA PRESS> 0.00000 -689.15602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1178200 2356.40000 -3791.01688 2030.85444 -5821.87132 297.64743 DYNA PROP> 21.11966 -3773.59494 2088.15399 17.42194 1033.73403 DYNA INTERN> 663.61434 934.84669 0.00000 372.12196 302.57695 DYNA EXTERN> -1858.53907 -3710.41035 0.00000 -2526.08185 0.00000 DYNA PRESS> 0.00000 -689.15602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178200 UPDECI: Nonbond update at step 1178220 UPDECI: Nonbond update at step 1178240 UPDECI: Nonbond update at step 1178260 UPDECI: Nonbond update at step 1178280 DYNA> 1178300 2356.60000 -3792.06220 2031.14062 -5823.20282 297.68937 DYNA PROP> 21.01025 -3772.58068 2087.59138 19.48152 339.43594 DYNA INTERN> 649.47298 913.95685 0.00000 373.90859 322.17874 DYNA EXTERN> -1855.69389 -3685.63698 0.00000 -2541.38910 0.00000 DYNA PRESS> 0.00000 -226.29063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178300 UPDECI: Nonbond update at step 1178320 UPDECI: Nonbond update at step 1178340 UPDECI: Nonbond update at step 1178360 UPDECI: Nonbond update at step 1178380 DYNA> 1178400 2356.80000 -3791.76396 2005.16178 -5796.92574 293.88184 DYNA PROP> 21.16105 -3773.73338 2063.31926 18.03058 1973.82538 DYNA INTERN> 670.35374 945.48816 0.00000 388.46552 292.68432 DYNA EXTERN> -1836.29622 -3690.11991 0.00000 -2567.50136 0.00000 DYNA PRESS> 0.00000 -1315.88359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1178400 2356.80000 -3791.76396 2005.16178 -5796.92574 293.88184 DYNA PROP> 21.16105 -3773.11817 2063.31926 18.64579 1973.82538 DYNA INTERN> 670.35374 945.48816 0.00000 388.46552 292.68432 DYNA EXTERN> -1836.29622 -3690.11991 0.00000 -2567.50136 0.00000 DYNA PRESS> 0.00000 -1315.88359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178400 UPDECI: Nonbond update at step 1178420 UPDECI: Nonbond update at step 1178440 UPDECI: Nonbond update at step 1178460 UPDECI: Nonbond update at step 1178480 DYNA> 1178500 2357.00000 -3793.71767 2014.55814 -5808.27581 295.25900 DYNA PROP> 20.87697 -3774.41795 2071.36622 19.29972 3220.54876 DYNA INTERN> 642.62542 943.90480 0.00000 399.59841 297.14160 DYNA EXTERN> -1845.83631 -3671.83479 0.00000 -2573.87494 0.00000 DYNA PRESS> 0.00000 -2147.03251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178500 UPDECI: Nonbond update at step 1178520 UPDECI: Nonbond update at step 1178540 UPDECI: Nonbond update at step 1178560 UPDECI: Nonbond update at step 1178580 DYNA> 1178600 2357.20000 -3794.58951 2064.95364 -5859.54315 302.64510 DYNA PROP> 20.49819 -3774.11353 2120.25155 20.47598 2313.06034 DYNA INTERN> 631.88719 867.91142 0.00000 403.47014 334.22796 DYNA EXTERN> -1836.93626 -3700.65445 0.00000 -2559.44915 0.00000 DYNA PRESS> 0.00000 -1542.04023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1178600 2357.20000 -3794.58951 2064.95364 -5859.54315 302.64510 DYNA PROP> 20.49819 -3782.95148 2120.25155 11.63803 2313.06034 DYNA INTERN> 631.88719 867.91142 0.00000 403.47014 334.22796 DYNA EXTERN> -1836.93626 -3700.65445 0.00000 -2559.44915 0.00000 DYNA PRESS> 0.00000 -1542.04023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178600 UPDECI: Nonbond update at step 1178620 UPDECI: Nonbond update at step 1178640 UPDECI: Nonbond update at step 1178660 UPDECI: Nonbond update at step 1178680 DYNA> 1178700 2357.40000 -3792.21364 2013.40357 -5805.61720 295.08978 DYNA PROP> 21.21687 -3773.95486 2070.92539 18.25877 2246.33182 DYNA INTERN> 672.43399 928.03852 0.00000 393.22694 291.41986 DYNA EXTERN> -1846.53150 -3685.13896 0.00000 -2559.06606 0.00000 DYNA PRESS> 0.00000 -1497.55454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178700 UPDECI: Nonbond update at step 1178720 UPDECI: Nonbond update at step 1178740 UPDECI: Nonbond update at step 1178760 UPDECI: Nonbond update at step 1178780 DYNA> 1178800 2357.60000 -3793.27762 2035.02074 -5828.29836 298.25805 DYNA PROP> 20.66598 -3773.75901 2091.27008 19.51861 547.03533 DYNA INTERN> 621.88248 926.13702 0.00000 367.81609 297.53182 DYNA EXTERN> -1830.51180 -3663.92226 0.00000 -2547.23170 0.00000 DYNA PRESS> 0.00000 -364.69022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1178800 2357.60000 -3793.27762 2035.02074 -5828.29836 298.25805 DYNA PROP> 20.66598 -3778.66578 2091.27008 14.61184 547.03533 DYNA INTERN> 621.88248 926.13702 0.00000 367.81609 297.53182 DYNA EXTERN> -1830.51180 -3663.92226 0.00000 -2547.23170 0.00000 DYNA PRESS> 0.00000 -364.69022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178800 UPDECI: Nonbond update at step 1178820 UPDECI: Nonbond update at step 1178840 UPDECI: Nonbond update at step 1178860 UPDECI: Nonbond update at step 1178880 DYNA> 1178900 2357.80000 -3792.23086 2021.58255 -5813.81341 296.28852 DYNA PROP> 20.99417 -3773.39379 2078.82060 18.83707 1892.56053 DYNA INTERN> 637.66397 913.56042 0.00000 367.39083 319.37811 DYNA EXTERN> -1817.34024 -3705.53740 0.00000 -2528.92910 0.00000 DYNA PRESS> 0.00000 -1261.70702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1178900 UPDECI: Nonbond update at step 1178920 UPDECI: Nonbond update at step 1178940 UPDECI: Nonbond update at step 1178960 UPDECI: Nonbond update at step 1178980 DYNA> 1179000 2358.00000 -3792.31981 2024.56147 -5816.88128 296.72511 DYNA PROP> 20.90106 -3772.98858 2080.75269 19.33123 1785.31947 DYNA INTERN> 642.79511 928.64316 0.00000 374.02519 311.46611 DYNA EXTERN> -1865.45867 -3671.02036 0.00000 -2537.33182 0.00000 DYNA PRESS> 0.00000 -1190.21298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2358.00000 -3792.44779 2020.13662 -5812.58441 296.07660 AVER PROP> 20.98901 -3773.48853 2077.01663 18.95926 2063.79967 AVER INTERN> 655.01455 930.23144 0.00000 381.54164 301.80109 AVER EXTERN> -1841.01319 -3691.90949 0.00000 -2548.25045 0.00000 AVER PRESS> 0.00000 -1375.86645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2358.00000 1.16717 22.85849 23.51917 3.35020 FLUC PROP> 0.21652 0.63267 22.21975 1.08676 732.51863 FLUC INTERN> 16.08425 20.70111 0.00000 14.22251 12.02473 FLUC EXTERN> 18.87260 14.23444 0.00000 15.61331 0.00000 FLUC PRESS> 0.00000 488.34575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.41401568E-04 -5.41401568E-04 E AT STEP 0 : -3773.2176 -3773.2176 CORR. COEFFICIENT : -0.24703277 -0.24703277 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1179000 2358.00000 -3792.31981 2024.56147 -5816.88128 296.72511 DYNA PROP> 20.90106 -3775.10298 2080.75269 17.21683 1785.31947 DYNA INTERN> 642.79511 928.64316 0.00000 374.02519 311.46611 DYNA EXTERN> -1865.45867 -3671.02036 0.00000 -2537.33182 0.00000 DYNA PRESS> 0.00000 -1190.21298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179000 UPDECI: Nonbond update at step 1179020 UPDECI: Nonbond update at step 1179040 UPDECI: Nonbond update at step 1179060 UPDECI: Nonbond update at step 1179080 DYNA> 1179100 2358.20000 -3793.25232 2076.62468 -5869.87700 304.35564 DYNA PROP> 20.70309 -3772.54108 2131.22101 20.71124 1905.91296 DYNA INTERN> 640.53050 906.20162 0.00000 368.79637 286.85565 DYNA EXTERN> -1829.60238 -3702.97956 0.00000 -2539.67921 0.00000 DYNA PRESS> 0.00000 -1270.60864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179100 UPDECI: Nonbond update at step 1179120 UPDECI: Nonbond update at step 1179140 UPDECI: Nonbond update at step 1179160 UPDECI: Nonbond update at step 1179180 DYNA> 1179200 2358.40000 -3791.66453 2040.46808 -5832.13261 299.05643 DYNA PROP> 21.14408 -3772.75892 2097.20136 18.90561 3222.31957 DYNA INTERN> 658.74308 893.18143 0.00000 357.99780 332.53575 DYNA EXTERN> -1828.38905 -3689.90042 0.00000 -2556.30121 0.00000 DYNA PRESS> 0.00000 -2148.21304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1179200 2358.40000 -3791.66453 2040.46808 -5832.13261 299.05643 DYNA PROP> 21.14408 -3771.66470 2097.20136 19.99983 3222.31957 DYNA INTERN> 658.74308 893.18143 0.00000 357.99780 332.53575 DYNA EXTERN> -1828.38905 -3689.90042 0.00000 -2556.30121 0.00000 DYNA PRESS> 0.00000 -2148.21304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179200 UPDECI: Nonbond update at step 1179220 UPDECI: Nonbond update at step 1179240 UPDECI: Nonbond update at step 1179260 UPDECI: Nonbond update at step 1179280 DYNA> 1179300 2358.60000 -3794.39007 2070.97709 -5865.36715 303.52791 DYNA PROP> 20.84951 -3773.72202 2126.42951 20.66805 2134.31078 DYNA INTERN> 638.27996 915.64086 0.00000 378.06172 293.06894 DYNA EXTERN> -1839.76478 -3694.67873 0.00000 -2555.97511 0.00000 DYNA PRESS> 0.00000 -1422.87385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179300 UPDECI: Nonbond update at step 1179320 UPDECI: Nonbond update at step 1179340 UPDECI: Nonbond update at step 1179360 UPDECI: Nonbond update at step 1179380 DYNA> 1179400 2358.80000 -3792.62975 2058.00579 -5850.63555 301.62680 DYNA PROP> 21.21118 -3774.03516 2115.18720 18.59460 2330.95575 DYNA INTERN> 686.21382 884.65816 0.00000 361.95599 291.33735 DYNA EXTERN> -1817.52956 -3697.18270 0.00000 -2560.08861 0.00000 DYNA PRESS> 0.00000 -1553.97050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1179400 2358.80000 -3792.62975 2058.00579 -5850.63555 301.62680 DYNA PROP> 21.21118 -3771.55475 2115.18720 21.07500 2330.95575 DYNA INTERN> 686.21382 884.65816 0.00000 361.95599 291.33735 DYNA EXTERN> -1817.52956 -3697.18270 0.00000 -2560.08861 0.00000 DYNA PRESS> 0.00000 -1553.97050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179400 UPDECI: Nonbond update at step 1179420 UPDECI: Nonbond update at step 1179440 UPDECI: Nonbond update at step 1179460 UPDECI: Nonbond update at step 1179480 DYNA> 1179500 2359.00000 -3792.69302 2010.24802 -5802.94104 294.62730 DYNA PROP> 21.10927 -3773.80612 2067.83275 18.88690 2991.75824 DYNA INTERN> 671.08118 968.79706 0.00000 363.33597 307.88321 DYNA EXTERN> -1867.94276 -3695.26633 0.00000 -2550.82937 0.00000 DYNA PRESS> 0.00000 -1994.50549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179500 UPDECI: Nonbond update at step 1179520 UPDECI: Nonbond update at step 1179540 UPDECI: Nonbond update at step 1179560 UPDECI: Nonbond update at step 1179580 DYNA> 1179600 2359.20000 -3793.19161 1977.05076 -5770.24237 289.76182 DYNA PROP> 21.22108 -3773.62366 2034.28351 19.56795 2026.62647 DYNA INTERN> 682.63368 915.65282 0.00000 384.95391 329.45663 DYNA EXTERN> -1832.06430 -3694.23633 0.00000 -2556.63879 0.00000 DYNA PRESS> 0.00000 -1351.08431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1179600 2359.20000 -3793.19161 1977.05076 -5770.24237 289.76182 DYNA PROP> 21.22108 -3778.44367 2034.28351 14.74793 2026.62647 DYNA INTERN> 682.63368 915.65282 0.00000 384.95391 329.45663 DYNA EXTERN> -1832.06430 -3694.23633 0.00000 -2556.63879 0.00000 DYNA PRESS> 0.00000 -1351.08431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179600 UPDECI: Nonbond update at step 1179620 UPDECI: Nonbond update at step 1179640 UPDECI: Nonbond update at step 1179660 UPDECI: Nonbond update at step 1179680 DYNA> 1179700 2359.40000 -3792.04568 2006.48614 -5798.53182 294.07594 DYNA PROP> 21.17641 -3773.29224 2064.36140 18.75344 3135.35244 DYNA INTERN> 679.92945 939.24349 0.00000 360.53761 321.30080 DYNA EXTERN> -1842.39817 -3688.53701 0.00000 -2568.60798 0.00000 DYNA PRESS> 0.00000 -2090.23496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179700 UPDECI: Nonbond update at step 1179720 UPDECI: Nonbond update at step 1179740 UPDECI: Nonbond update at step 1179760 UPDECI: Nonbond update at step 1179780 DYNA> 1179800 2359.60000 -3791.61497 2033.74258 -5825.35755 298.07072 DYNA PROP> 21.25150 -3772.46255 2091.68220 19.15242 1962.29822 DYNA INTERN> 656.64817 910.48626 0.00000 362.38434 305.19694 DYNA EXTERN> -1789.97500 -3716.00437 0.00000 -2554.09387 0.00000 DYNA PRESS> 0.00000 -1308.19881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1179800 2359.60000 -3791.61497 2033.74258 -5825.35755 298.07072 DYNA PROP> 21.25150 -3772.97194 2091.68220 18.64303 1962.29822 DYNA INTERN> 656.64817 910.48626 0.00000 362.38434 305.19694 DYNA EXTERN> -1789.97500 -3716.00437 0.00000 -2554.09387 0.00000 DYNA PRESS> 0.00000 -1308.19881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179800 UPDECI: Nonbond update at step 1179820 UPDECI: Nonbond update at step 1179840 UPDECI: Nonbond update at step 1179860 UPDECI: Nonbond update at step 1179880 DYNA> 1179900 2359.80000 -3793.26020 2066.26887 -5859.52906 302.83786 DYNA PROP> 20.93608 -3771.87125 2123.08250 21.38895 3123.13920 DYNA INTERN> 645.43105 914.47140 0.00000 354.80631 295.64308 DYNA EXTERN> -1817.07571 -3707.33617 0.00000 -2545.46903 0.00000 DYNA PRESS> 0.00000 -2082.09280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1179900 UPDECI: Nonbond update at step 1179920 UPDECI: Nonbond update at step 1179940 UPDECI: Nonbond update at step 1179960 UPDECI: Nonbond update at step 1179980 DYNA> 1180000 2360.00000 -3791.83985 2061.82183 -5853.66168 302.18609 DYNA PROP> 21.16425 -3771.84154 2119.14324 19.99831 2287.80990 DYNA INTERN> 663.95360 935.46489 0.00000 374.97837 292.36597 DYNA EXTERN> -1865.14476 -3698.88834 0.00000 -2556.39141 0.00000 DYNA PRESS> 0.00000 -1525.20660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2360.00000 -3792.08998 2030.08098 -5822.17096 297.53407 AVER PROP> 21.08117 -3773.00292 2087.34273 19.08706 2139.65379 AVER INTERN> 659.26511 927.69870 0.00000 370.50328 301.04603 AVER EXTERN> -1829.60738 -3698.26661 0.00000 -2552.81009 0.00000 AVER PRESS> 0.00000 -1426.43586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2360.00000 1.07946 24.50046 24.97645 3.59085 FLUC PROP> 0.19751 0.66877 24.05293 0.96802 723.63442 FLUC INTERN> 17.55003 21.61248 0.00000 11.88283 11.33809 FLUC EXTERN> 18.51337 19.01930 0.00000 8.37927 0.00000 FLUC PRESS> 0.00000 482.42295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.16997441E-04 8.16997441E-04 E AT STEP 0 : -3773.4118 -3773.4118 CORR. COEFFICIENT : 0.35265633 0.35265633 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1180000 2360.00000 -3791.83985 2061.82183 -5853.66168 302.18609 DYNA PROP> 21.16425 -3773.21458 2119.14324 18.62527 2287.80990 DYNA INTERN> 663.95360 935.46489 0.00000 374.97837 292.36597 DYNA EXTERN> -1865.14476 -3698.88834 0.00000 -2556.39141 0.00000 DYNA PRESS> 0.00000 -1525.20660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180000 UPDECI: Nonbond update at step 1180020 UPDECI: Nonbond update at step 1180040 UPDECI: Nonbond update at step 1180060 UPDECI: Nonbond update at step 1180080 DYNA> 1180100 2360.20000 -3788.35304 2010.02923 -5798.38227 294.59523 DYNA PROP> 21.44453 -3771.32564 2069.34693 17.02740 2649.99340 DYNA INTERN> 673.70687 938.26631 0.00000 376.09094 323.82474 DYNA EXTERN> -1850.53143 -3707.39518 0.00000 -2552.34450 0.00000 DYNA PRESS> 0.00000 -1766.66227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180100 UPDECI: Nonbond update at step 1180120 UPDECI: Nonbond update at step 1180140 UPDECI: Nonbond update at step 1180160 UPDECI: Nonbond update at step 1180180 DYNA> 1180200 2360.40000 -3791.37528 2071.59355 -5862.96883 303.61826 DYNA PROP> 21.17795 -3771.80200 2128.95766 19.57328 1967.57142 DYNA INTERN> 635.57171 926.02951 0.00000 379.67577 297.93872 DYNA EXTERN> -1833.26147 -3731.78320 0.00000 -2537.13986 0.00000 DYNA PRESS> 0.00000 -1311.71428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1180200 2360.40000 -3791.37528 2071.59355 -5862.96883 303.61826 DYNA PROP> 21.17795 -3774.41256 2128.95766 16.96271 1967.57142 DYNA INTERN> 635.57171 926.02951 0.00000 379.67577 297.93872 DYNA EXTERN> -1833.26147 -3731.78320 0.00000 -2537.13986 0.00000 DYNA PRESS> 0.00000 -1311.71428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180200 UPDECI: Nonbond update at step 1180220 UPDECI: Nonbond update at step 1180240 UPDECI: Nonbond update at step 1180260 UPDECI: Nonbond update at step 1180280 DYNA> 1180300 2360.60000 -3791.82325 2059.53023 -5851.35348 301.85023 DYNA PROP> 20.87795 -3771.65934 2116.48236 20.16391 1536.76769 DYNA INTERN> 634.34286 940.51615 0.00000 386.48234 299.20009 DYNA EXTERN> -1855.68553 -3719.41598 0.00000 -2536.79341 0.00000 DYNA PRESS> 0.00000 -1024.51179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180300 UPDECI: Nonbond update at step 1180320 UPDECI: Nonbond update at step 1180340 UPDECI: Nonbond update at step 1180360 UPDECI: Nonbond update at step 1180380 DYNA> 1180400 2360.80000 -3792.51212 2025.60112 -5818.11324 296.87749 DYNA PROP> 20.81273 -3771.70136 2081.70320 20.81075 3108.24760 DYNA INTERN> 664.14261 924.20791 0.00000 384.34621 304.93671 DYNA EXTERN> -1819.99391 -3736.01346 0.00000 -2539.73930 0.00000 DYNA PRESS> 0.00000 -2072.16507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1180400 2360.80000 -3792.51212 2025.60112 -5818.11324 296.87749 DYNA PROP> 20.81273 -3771.24908 2081.70320 21.26304 3108.24760 DYNA INTERN> 664.14261 924.20791 0.00000 384.34621 304.93671 DYNA EXTERN> -1819.99391 -3736.01346 0.00000 -2539.73930 0.00000 DYNA PRESS> 0.00000 -2072.16507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180400 UPDECI: Nonbond update at step 1180420 UPDECI: Nonbond update at step 1180440 UPDECI: Nonbond update at step 1180460 UPDECI: Nonbond update at step 1180480 DYNA> 1180500 2361.00000 -3793.28909 2030.92715 -5824.21624 297.65808 DYNA PROP> 20.87011 -3771.81228 2086.38279 21.47680 2019.63081 DYNA INTERN> 650.30067 910.93878 0.00000 379.19268 322.46918 DYNA EXTERN> -1825.53134 -3715.14078 0.00000 -2546.44542 0.00000 DYNA PRESS> 0.00000 -1346.42054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180500 UPDECI: Nonbond update at step 1180520 UPDECI: Nonbond update at step 1180540 UPDECI: Nonbond update at step 1180560 UPDECI: Nonbond update at step 1180580 DYNA> 1180600 2361.20000 -3791.32389 2040.04939 -5831.37329 298.99506 DYNA PROP> 20.95742 -3771.64637 2096.92861 19.67752 2595.73073 DYNA INTERN> 642.55545 948.04194 0.00000 356.45138 293.44247 DYNA EXTERN> -1819.46272 -3695.70276 0.00000 -2556.69905 0.00000 DYNA PRESS> 0.00000 -1730.48715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1180600 2361.20000 -3791.32389 2040.04939 -5831.37329 298.99506 DYNA PROP> 20.95742 -3773.00741 2096.92861 18.31648 2595.73073 DYNA INTERN> 642.55545 948.04194 0.00000 356.45138 293.44247 DYNA EXTERN> -1819.46272 -3695.70276 0.00000 -2556.69905 0.00000 DYNA PRESS> 0.00000 -1730.48715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180600 UPDECI: Nonbond update at step 1180620 UPDECI: Nonbond update at step 1180640 UPDECI: Nonbond update at step 1180660 UPDECI: Nonbond update at step 1180680 DYNA> 1180700 2361.40000 -3789.65101 2025.87972 -5815.53073 296.91832 DYNA PROP> 21.23600 -3771.72117 2084.51386 17.92984 1840.37921 DYNA INTERN> 656.38370 954.84027 0.00000 371.05762 314.28531 DYNA EXTERN> -1843.01800 -3723.94891 0.00000 -2545.13072 0.00000 DYNA PRESS> 0.00000 -1226.91947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180700 UPDECI: Nonbond update at step 1180720 UPDECI: Nonbond update at step 1180740 UPDECI: Nonbond update at step 1180760 UPDECI: Nonbond update at step 1180780 DYNA> 1180800 2361.60000 -3791.81534 2046.73635 -5838.55168 299.97512 DYNA PROP> 21.22319 -3771.77360 2104.61164 20.04174 3037.24498 DYNA INTERN> 691.57841 894.82265 0.00000 386.44036 306.61597 DYNA EXTERN> -1836.19977 -3731.81538 0.00000 -2549.99392 0.00000 DYNA PRESS> 0.00000 -2024.82999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1180800 2361.60000 -3791.81534 2046.73635 -5838.55168 299.97512 DYNA PROP> 21.22319 -3769.71497 2104.61164 22.10036 3037.24498 DYNA INTERN> 691.57841 894.82265 0.00000 386.44036 306.61597 DYNA EXTERN> -1836.19977 -3731.81538 0.00000 -2549.99392 0.00000 DYNA PRESS> 0.00000 -2024.82999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180800 UPDECI: Nonbond update at step 1180820 UPDECI: Nonbond update at step 1180840 UPDECI: Nonbond update at step 1180860 UPDECI: Nonbond update at step 1180880 DYNA> 1180900 2361.80000 -3791.25411 2054.54669 -5845.80080 301.11983 DYNA PROP> 21.20775 -3772.44489 2113.18005 18.80922 1802.97218 DYNA INTERN> 645.97449 947.52862 0.00000 361.45783 290.00870 DYNA EXTERN> -1830.88945 -3721.44884 0.00000 -2538.43214 0.00000 DYNA PRESS> 0.00000 -1201.98145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1180900 UPDECI: Nonbond update at step 1180920 UPDECI: Nonbond update at step 1180940 UPDECI: Nonbond update at step 1180960 UPDECI: Nonbond update at step 1180980 DYNA> 1181000 2362.00000 -3792.23284 2045.26733 -5837.50017 299.75982 DYNA PROP> 20.91301 -3772.09185 2102.05805 20.14099 2109.96056 DYNA INTERN> 641.61344 941.80109 0.00000 379.07601 311.31789 DYNA EXTERN> -1834.28706 -3726.50182 0.00000 -2550.51974 0.00000 DYNA PRESS> 0.00000 -1406.64038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2362.00000 -3791.00913 2034.47518 -5825.48431 298.17809 AVER PROP> 21.16350 -3771.77525 2092.17703 19.23388 2054.53950 AVER INTERN> 663.44924 935.98269 0.00000 372.93571 300.95942 AVER EXTERN> -1832.84892 -3719.73885 0.00000 -2546.22361 0.00000 AVER PRESS> 0.00000 -1369.69300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2362.00000 1.24936 25.80771 26.60380 3.78245 FLUC PROP> 0.23960 0.30830 25.12732 1.32096 736.64522 FLUC INTERN> 19.28090 19.90739 0.00000 13.00262 13.64460 FLUC EXTERN> 17.59279 18.53575 0.00000 8.04689 0.00000 FLUC PRESS> 0.00000 491.09681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.61981176E-04 -1.61981176E-04 E AT STEP 0 : -3771.6942 -3771.6942 CORR. COEFFICIENT : -0.15167190 -0.15167190 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1181000 2362.00000 -3792.23284 2045.26733 -5837.50017 299.75982 DYNA PROP> 20.91301 -3774.92170 2102.05805 17.31114 2109.96056 DYNA INTERN> 641.61344 941.80109 0.00000 379.07601 311.31789 DYNA EXTERN> -1834.28706 -3726.50182 0.00000 -2550.51974 0.00000 DYNA PRESS> 0.00000 -1406.64038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181000 UPDECI: Nonbond update at step 1181020 UPDECI: Nonbond update at step 1181040 UPDECI: Nonbond update at step 1181060 UPDECI: Nonbond update at step 1181080 DYNA> 1181100 2362.20000 -3789.39304 1994.32981 -5783.72285 292.29428 DYNA PROP> 21.38762 -3772.46575 2053.35508 16.92729 386.70022 DYNA INTERN> 673.48832 955.92089 0.00000 376.88684 325.47072 DYNA EXTERN> -1816.97320 -3755.42155 0.00000 -2543.09487 0.00000 DYNA PRESS> 0.00000 -257.80014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181100 UPDECI: Nonbond update at step 1181120 UPDECI: Nonbond update at step 1181140 UPDECI: Nonbond update at step 1181160 UPDECI: Nonbond update at step 1181180 DYNA> 1181200 2362.40000 -3791.53873 2057.69778 -5849.23651 301.58166 DYNA PROP> 21.16288 -3772.62018 2115.43602 18.91855 1971.65961 DYNA INTERN> 657.87604 922.34211 0.00000 363.35989 297.79634 DYNA EXTERN> -1803.35425 -3730.51732 0.00000 -2556.73932 0.00000 DYNA PRESS> 0.00000 -1314.43974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1181200 2362.40000 -3791.53873 2057.69778 -5849.23651 301.58166 DYNA PROP> 21.16288 -3779.62968 2115.43602 11.90905 1971.65961 DYNA INTERN> 657.87604 922.34211 0.00000 363.35989 297.79634 DYNA EXTERN> -1803.35425 -3730.51732 0.00000 -2556.73932 0.00000 DYNA PRESS> 0.00000 -1314.43974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181200 UPDECI: Nonbond update at step 1181220 UPDECI: Nonbond update at step 1181240 UPDECI: Nonbond update at step 1181260 UPDECI: Nonbond update at step 1181280 DYNA> 1181300 2362.60000 -3791.58709 2008.42294 -5800.01003 294.35981 DYNA PROP> 21.25146 -3773.89106 2067.31926 17.69603 1300.13218 DYNA INTERN> 667.96225 947.42599 0.00000 378.52919 301.75617 DYNA EXTERN> -1824.05915 -3700.83188 0.00000 -2570.79260 0.00000 DYNA PRESS> 0.00000 -866.75479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181300 UPDECI: Nonbond update at step 1181320 UPDECI: Nonbond update at step 1181340 UPDECI: Nonbond update at step 1181360 UPDECI: Nonbond update at step 1181380 DYNA> 1181400 2362.80000 -3792.63634 2041.19682 -5833.83317 299.16323 DYNA PROP> 21.26423 -3773.53231 2099.40046 19.10403 2688.75866 DYNA INTERN> 671.17378 939.78292 0.00000 368.10298 312.26419 DYNA EXTERN> -1818.47886 -3728.99135 0.00000 -2577.68684 0.00000 DYNA PRESS> 0.00000 -1792.50578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1181400 2362.80000 -3792.63634 2041.19682 -5833.83317 299.16323 DYNA PROP> 21.26423 -3764.29077 2099.40046 28.34557 2688.75866 DYNA INTERN> 671.17378 939.78292 0.00000 368.10298 312.26419 DYNA EXTERN> -1818.47886 -3728.99135 0.00000 -2577.68684 0.00000 DYNA PRESS> 0.00000 -1792.50578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181400 UPDECI: Nonbond update at step 1181420 UPDECI: Nonbond update at step 1181440 UPDECI: Nonbond update at step 1181460 UPDECI: Nonbond update at step 1181480 DYNA> 1181500 2363.00000 -3792.32770 2039.35314 -5831.68084 298.89302 DYNA PROP> 20.80760 -3771.84473 2095.79460 20.48297 3826.49552 DYNA INTERN> 658.57564 924.24161 0.00000 392.85356 296.33308 DYNA EXTERN> -1846.02706 -3691.82723 0.00000 -2565.83043 0.00000 DYNA PRESS> 0.00000 -2550.99701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181500 UPDECI: Nonbond update at step 1181520 UPDECI: Nonbond update at step 1181540 UPDECI: Nonbond update at step 1181560 UPDECI: Nonbond update at step 1181580 DYNA> 1181600 2363.20000 -3790.46784 2042.93468 -5833.40252 299.41794 DYNA PROP> 21.03420 -3771.11922 2100.19455 19.34862 2402.14052 DYNA INTERN> 667.19028 952.01961 0.00000 364.29949 302.69963 DYNA EXTERN> -1854.03418 -3721.03297 0.00000 -2544.54439 0.00000 DYNA PRESS> 0.00000 -1601.42701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1181600 2363.20000 -3790.46784 2042.93468 -5833.40252 299.41794 DYNA PROP> 21.03420 -3772.32087 2100.19455 18.14696 2402.14052 DYNA INTERN> 667.19028 952.01961 0.00000 364.29949 302.69963 DYNA EXTERN> -1854.03418 -3721.03297 0.00000 -2544.54439 0.00000 DYNA PRESS> 0.00000 -1601.42701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181600 UPDECI: Nonbond update at step 1181620 UPDECI: Nonbond update at step 1181640 UPDECI: Nonbond update at step 1181660 UPDECI: Nonbond update at step 1181680 DYNA> 1181700 2363.40000 -3788.12828 2039.76127 -5827.88955 298.95284 DYNA PROP> 21.06780 -3769.49661 2097.03673 18.63166 1820.06728 DYNA INTERN> 665.68437 929.52584 0.00000 375.36327 310.92654 DYNA EXTERN> -1869.45237 -3723.01561 0.00000 -2516.92158 0.00000 DYNA PRESS> 0.00000 -1213.37819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181700 UPDECI: Nonbond update at step 1181720 UPDECI: Nonbond update at step 1181740 UPDECI: Nonbond update at step 1181760 UPDECI: Nonbond update at step 1181780 DYNA> 1181800 2363.60000 -3787.03589 1973.55048 -5760.58637 289.24881 DYNA PROP> 21.26722 -3770.28220 2032.31719 16.75369 1601.05105 DYNA INTERN> 667.62393 983.13439 0.00000 376.48017 323.87334 DYNA EXTERN> -1857.31303 -3723.05202 0.00000 -2531.33315 0.00000 DYNA PRESS> 0.00000 -1067.36736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1181800 2363.60000 -3787.03589 1973.55048 -5760.58637 289.24881 DYNA PROP> 21.26722 -3774.96658 2032.31719 12.06931 1601.05105 DYNA INTERN> 667.62393 983.13439 0.00000 376.48017 323.87334 DYNA EXTERN> -1857.31303 -3723.05202 0.00000 -2531.33315 0.00000 DYNA PRESS> 0.00000 -1067.36736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181800 UPDECI: Nonbond update at step 1181820 UPDECI: Nonbond update at step 1181840 UPDECI: Nonbond update at step 1181860 UPDECI: Nonbond update at step 1181880 DYNA> 1181900 2363.80000 -3788.82686 2059.57885 -5848.40572 301.85735 DYNA PROP> 21.24464 -3770.20582 2117.47208 18.62104 2039.18838 DYNA INTERN> 683.71061 932.79114 0.00000 356.65823 287.35677 DYNA EXTERN> -1849.45158 -3725.41928 0.00000 -2534.05162 0.00000 DYNA PRESS> 0.00000 -1359.45892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1181900 UPDECI: Nonbond update at step 1181920 UPDECI: Nonbond update at step 1181940 UPDECI: Nonbond update at step 1181960 UPDECI: Nonbond update at step 1181980 DYNA> 1182000 2364.00000 -3788.41430 2014.12484 -5802.53914 295.19549 DYNA PROP> 21.19499 -3769.97540 2071.75385 18.43890 3581.70036 DYNA INTERN> 694.86402 946.04983 0.00000 367.71158 292.76333 DYNA EXTERN> -1858.90907 -3698.38771 0.00000 -2546.63112 0.00000 DYNA PRESS> 0.00000 -2387.80024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2364.00000 -3790.61936 2036.62411 -5827.24346 298.49305 AVER PROP> 21.07835 -3771.51099 2093.95308 19.10836 2077.51392 AVER INTERN> 662.16813 934.03443 0.00000 374.74845 308.37928 AVER EXTERN> -1836.96920 -3721.22540 0.00000 -2548.37915 0.00000 AVER PRESS> 0.00000 -1385.00928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2364.00000 1.90912 25.21502 25.71812 3.69558 FLUC PROP> 0.22824 1.50715 24.55786 1.18703 705.42710 FLUC INTERN> 17.01848 20.37535 0.00000 13.85430 12.65466 FLUC EXTERN> 20.52576 18.17612 0.00000 17.55574 0.00000 FLUC PRESS> 0.00000 470.28473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.21565962E-03 4.21565962E-03 E AT STEP 0 : -3773.6209 -3773.6209 CORR. COEFFICIENT : 0.80745736 0.80745736 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1182000 2364.00000 -3788.41430 2014.12484 -5802.53914 295.19549 DYNA PROP> 21.19499 -3770.05904 2071.75385 18.35526 3581.70036 DYNA INTERN> 694.86402 946.04983 0.00000 367.71158 292.76333 DYNA EXTERN> -1858.90907 -3698.38771 0.00000 -2546.63112 0.00000 DYNA PRESS> 0.00000 -2387.80024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182000 UPDECI: Nonbond update at step 1182020 UPDECI: Nonbond update at step 1182040 UPDECI: Nonbond update at step 1182060 UPDECI: Nonbond update at step 1182080 DYNA> 1182100 2364.20000 -3789.37577 2044.62279 -5833.99855 299.66535 DYNA PROP> 20.89817 -3770.28934 2101.62709 19.08643 2755.77112 DYNA INTERN> 635.57397 957.51601 0.00000 375.53329 312.97863 DYNA EXTERN> -1851.28161 -3724.36043 0.00000 -2539.95842 0.00000 DYNA PRESS> 0.00000 -1837.18074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182100 UPDECI: Nonbond update at step 1182120 UPDECI: Nonbond update at step 1182140 UPDECI: Nonbond update at step 1182160 UPDECI: Nonbond update at step 1182180 DYNA> 1182200 2364.40000 -3788.58222 2050.74730 -5839.32952 300.56298 DYNA PROP> 20.83320 -3769.92693 2107.84907 18.65529 2484.35445 DYNA INTERN> 661.76863 942.86111 0.00000 361.75740 322.21584 DYNA EXTERN> -1900.18592 -3696.83431 0.00000 -2530.91228 0.00000 DYNA PRESS> 0.00000 -1656.23630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1182200 2364.40000 -3788.58222 2050.74730 -5839.32952 300.56298 DYNA PROP> 20.83320 -3774.68665 2107.84907 13.89558 2484.35445 DYNA INTERN> 661.76863 942.86111 0.00000 361.75740 322.21584 DYNA EXTERN> -1900.18592 -3696.83431 0.00000 -2530.91228 0.00000 DYNA PRESS> 0.00000 -1656.23630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182200 UPDECI: Nonbond update at step 1182220 UPDECI: Nonbond update at step 1182240 UPDECI: Nonbond update at step 1182260 UPDECI: Nonbond update at step 1182280 DYNA> 1182300 2364.60000 -3787.94350 2002.69742 -5790.64091 293.52066 DYNA PROP> 21.17730 -3769.46618 2060.18870 18.47732 2194.94637 DYNA INTERN> 657.72852 928.06423 0.00000 380.64985 333.65407 DYNA EXTERN> -1835.13700 -3724.85371 0.00000 -2530.74687 0.00000 DYNA PRESS> 0.00000 -1463.29758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182300 UPDECI: Nonbond update at step 1182320 UPDECI: Nonbond update at step 1182340 UPDECI: Nonbond update at step 1182360 UPDECI: Nonbond update at step 1182380 DYNA> 1182400 2364.80000 -3787.32541 2012.42817 -5799.75358 294.94682 DYNA PROP> 21.30955 -3770.31450 2071.26186 17.01091 1782.46022 DYNA INTERN> 659.43709 959.17638 0.00000 364.26368 295.03879 DYNA EXTERN> -1841.64271 -3687.74054 0.00000 -2548.28627 0.00000 DYNA PRESS> 0.00000 -1188.30681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1182400 2364.80000 -3787.32541 2012.42817 -5799.75358 294.94682 DYNA PROP> 21.30955 -3769.44376 2071.26186 17.88165 1782.46022 DYNA INTERN> 659.43709 959.17638 0.00000 364.26368 295.03879 DYNA EXTERN> -1841.64271 -3687.74054 0.00000 -2548.28627 0.00000 DYNA PRESS> 0.00000 -1188.30681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182400 UPDECI: Nonbond update at step 1182420 UPDECI: Nonbond update at step 1182440 UPDECI: Nonbond update at step 1182460 UPDECI: Nonbond update at step 1182480 DYNA> 1182500 2365.00000 -3790.51500 2060.26660 -5850.78160 301.95815 DYNA PROP> 20.88068 -3770.30535 2116.10662 20.20965 1138.91733 DYNA INTERN> 631.61863 950.86997 0.00000 372.73337 295.77515 DYNA EXTERN> -1854.75847 -3691.62634 0.00000 -2555.39391 0.00000 DYNA PRESS> 0.00000 -759.27822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182500 UPDECI: Nonbond update at step 1182520 UPDECI: Nonbond update at step 1182540 UPDECI: Nonbond update at step 1182560 UPDECI: Nonbond update at step 1182580 DYNA> 1182600 2365.20000 -3788.69907 2014.49745 -5803.19652 295.25010 DYNA PROP> 21.14079 -3770.39283 2072.07400 18.30624 2483.07982 DYNA INTERN> 677.67391 911.25417 0.00000 360.21773 317.00013 DYNA EXTERN> -1835.01440 -3673.93239 0.00000 -2560.39567 0.00000 DYNA PRESS> 0.00000 -1655.38655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1182600 2365.20000 -3788.69907 2014.49745 -5803.19652 295.25010 DYNA PROP> 21.14079 -3771.45001 2072.07400 17.24906 2483.07982 DYNA INTERN> 677.67391 911.25417 0.00000 360.21773 317.00013 DYNA EXTERN> -1835.01440 -3673.93239 0.00000 -2560.39567 0.00000 DYNA PRESS> 0.00000 -1655.38655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182600 UPDECI: Nonbond update at step 1182620 UPDECI: Nonbond update at step 1182640 UPDECI: Nonbond update at step 1182660 UPDECI: Nonbond update at step 1182680 DYNA> 1182700 2365.40000 -3789.16870 2021.01198 -5810.18068 296.20489 DYNA PROP> 21.37838 -3770.65678 2078.83476 18.51192 3126.93665 DYNA INTERN> 696.04962 913.54917 0.00000 385.61530 298.23511 DYNA EXTERN> -1849.16029 -3675.25673 0.00000 -2579.21285 0.00000 DYNA PRESS> 0.00000 -2084.62443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182700 UPDECI: Nonbond update at step 1182720 UPDECI: Nonbond update at step 1182740 UPDECI: Nonbond update at step 1182760 UPDECI: Nonbond update at step 1182780 DYNA> 1182800 2365.60000 -3788.90496 2037.61856 -5826.52352 298.63879 DYNA PROP> 21.00857 -3770.07516 2095.49426 18.82980 2173.39824 DYNA INTERN> 647.10977 967.84738 0.00000 348.48780 307.20656 DYNA EXTERN> -1834.00864 -3692.87488 0.00000 -2570.29151 0.00000 DYNA PRESS> 0.00000 -1448.93216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1182800 2365.60000 -3788.90496 2037.61856 -5826.52352 298.63879 DYNA PROP> 21.00857 -3768.55795 2095.49426 20.34701 2173.39824 DYNA INTERN> 647.10977 967.84738 0.00000 348.48780 307.20656 DYNA EXTERN> -1834.00864 -3692.87488 0.00000 -2570.29151 0.00000 DYNA PRESS> 0.00000 -1448.93216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182800 UPDECI: Nonbond update at step 1182820 UPDECI: Nonbond update at step 1182840 UPDECI: Nonbond update at step 1182860 UPDECI: Nonbond update at step 1182880 DYNA> 1182900 2365.80000 -3789.91626 2050.65740 -5840.57366 300.54980 DYNA PROP> 21.15203 -3769.30581 2107.13310 20.61045 3978.88082 DYNA INTERN> 683.28071 910.45560 0.00000 365.23672 284.65926 DYNA EXTERN> -1813.59205 -3701.72660 0.00000 -2568.88730 0.00000 DYNA PRESS> 0.00000 -2652.58721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1182900 UPDECI: Nonbond update at step 1182920 UPDECI: Nonbond update at step 1182940 UPDECI: Nonbond update at step 1182960 UPDECI: Nonbond update at step 1182980 DYNA> 1183000 2366.00000 -3790.20129 2048.40388 -5838.60516 300.21952 DYNA PROP> 20.69448 -3769.57113 2104.49268 20.63015 1718.09116 DYNA INTERN> 624.49987 954.09965 0.00000 352.22388 319.00229 DYNA EXTERN> -1808.02787 -3716.80651 0.00000 -2563.59649 0.00000 DYNA PRESS> 0.00000 -1145.39411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2366.00000 -3789.07806 2035.11884 -5824.19690 298.27243 AVER PROP> 21.06357 -3770.02435 2092.27414 19.05372 2128.53041 AVER INTERN> 660.16721 931.17210 0.00000 368.88777 305.66919 AVER EXTERN> -1836.40611 -3700.90188 0.00000 -2552.78518 0.00000 AVER PRESS> 0.00000 -1419.02027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2366.00000 1.05565 21.27652 21.93204 3.11834 FLUC PROP> 0.19377 0.35512 20.59895 1.08544 734.34467 FLUC INTERN> 16.55430 18.56458 0.00000 10.93088 13.14947 FLUC EXTERN> 25.50854 18.59040 0.00000 16.40015 0.00000 FLUC PRESS> 0.00000 489.56312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.35986849E-04 -1.35986849E-04 E AT STEP 0 : -3769.9563 -3769.9563 CORR. COEFFICIENT : -0.11054357 -0.11054357 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1183000 2366.00000 -3790.20129 2048.40388 -5838.60516 300.21952 DYNA PROP> 20.69448 -3769.83821 2104.49268 20.36308 1718.09116 DYNA INTERN> 624.49987 954.09965 0.00000 352.22388 319.00229 DYNA EXTERN> -1808.02787 -3716.80651 0.00000 -2563.59649 0.00000 DYNA PRESS> 0.00000 -1145.39411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183000 UPDECI: Nonbond update at step 1183020 UPDECI: Nonbond update at step 1183040 UPDECI: Nonbond update at step 1183060 UPDECI: Nonbond update at step 1183080 DYNA> 1183100 2366.20000 -3787.43570 2023.73972 -5811.17543 296.60468 DYNA PROP> 21.02857 -3768.93862 2081.10448 18.49708 3307.69497 DYNA INTERN> 672.67002 956.46266 0.00000 369.40524 297.44914 DYNA EXTERN> -1840.81977 -3717.64794 0.00000 -2548.69477 0.00000 DYNA PRESS> 0.00000 -2205.12998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183100 UPDECI: Nonbond update at step 1183120 UPDECI: Nonbond update at step 1183140 UPDECI: Nonbond update at step 1183160 UPDECI: Nonbond update at step 1183180 DYNA> 1183200 2366.40000 -3788.06297 2034.15973 -5822.22270 298.13186 DYNA PROP> 20.89949 -3769.11620 2091.06857 18.94677 711.97655 DYNA INTERN> 657.65513 931.45234 0.00000 366.16423 302.40757 DYNA EXTERN> -1861.02928 -3682.93564 0.00000 -2535.93704 0.00000 DYNA PRESS> 0.00000 -474.65103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1183200 2366.40000 -3788.06297 2034.15973 -5822.22270 298.13186 DYNA PROP> 20.89949 -3773.88744 2091.06857 14.17553 711.97655 DYNA INTERN> 657.65513 931.45234 0.00000 366.16423 302.40757 DYNA EXTERN> -1861.02928 -3682.93564 0.00000 -2535.93704 0.00000 DYNA PRESS> 0.00000 -474.65103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183200 UPDECI: Nonbond update at step 1183220 UPDECI: Nonbond update at step 1183240 UPDECI: Nonbond update at step 1183260 UPDECI: Nonbond update at step 1183280 DYNA> 1183300 2366.60000 -3788.61897 2060.18970 -5848.80867 301.94688 DYNA PROP> 21.01195 -3768.71847 2116.25149 19.90050 2121.38565 DYNA INTERN> 674.87736 916.00983 0.00000 352.05643 300.42738 DYNA EXTERN> -1842.86471 -3697.13778 0.00000 -2552.17718 0.00000 DYNA PRESS> 0.00000 -1414.25710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183300 UPDECI: Nonbond update at step 1183320 UPDECI: Nonbond update at step 1183340 UPDECI: Nonbond update at step 1183360 UPDECI: Nonbond update at step 1183380 DYNA> 1183400 2366.80000 -3787.66820 2042.12370 -5829.79190 299.29908 DYNA PROP> 20.99950 -3768.77296 2098.95805 18.89523 1923.96687 DYNA INTERN> 661.73768 913.09336 0.00000 346.69979 309.05991 DYNA EXTERN> -1835.16945 -3679.16304 0.00000 -2546.05014 0.00000 DYNA PRESS> 0.00000 -1282.64458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1183400 2366.80000 -3787.66820 2042.12370 -5829.79190 299.29908 DYNA PROP> 20.99950 -3770.66599 2098.95805 17.00221 1923.96687 DYNA INTERN> 661.73768 913.09336 0.00000 346.69979 309.05991 DYNA EXTERN> -1835.16945 -3679.16304 0.00000 -2546.05014 0.00000 DYNA PRESS> 0.00000 -1282.64458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183400 UPDECI: Nonbond update at step 1183420 UPDECI: Nonbond update at step 1183440 UPDECI: Nonbond update at step 1183460 UPDECI: Nonbond update at step 1183480 DYNA> 1183500 2367.00000 -3785.12468 2003.77111 -5788.89579 293.67802 DYNA PROP> 21.48027 -3769.00645 2062.76768 16.11823 362.33127 DYNA INTERN> 676.28466 940.07089 0.00000 347.61550 320.21603 DYNA EXTERN> -1827.51302 -3709.72253 0.00000 -2535.84731 0.00000 DYNA PRESS> 0.00000 -241.55418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183500 UPDECI: Nonbond update at step 1183520 UPDECI: Nonbond update at step 1183540 UPDECI: Nonbond update at step 1183560 UPDECI: Nonbond update at step 1183580 DYNA> 1183600 2367.20000 -3785.93123 2007.37540 -5793.30663 294.20628 DYNA PROP> 21.33186 -3768.49192 2065.05269 17.43931 3039.93279 DYNA INTERN> 662.97940 944.66539 0.00000 376.97605 306.62784 DYNA EXTERN> -1830.60259 -3713.83191 0.00000 -2540.12081 0.00000 DYNA PRESS> 0.00000 -2026.62186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1183600 2367.20000 -3785.93123 2007.37540 -5793.30663 294.20628 DYNA PROP> 21.33186 -3763.99888 2065.05269 21.93234 3039.93279 DYNA INTERN> 662.97940 944.66539 0.00000 376.97605 306.62784 DYNA EXTERN> -1830.60259 -3713.83191 0.00000 -2540.12081 0.00000 DYNA PRESS> 0.00000 -2026.62186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183600 UPDECI: Nonbond update at step 1183620 UPDECI: Nonbond update at step 1183640 UPDECI: Nonbond update at step 1183660 UPDECI: Nonbond update at step 1183680 DYNA> 1183700 2367.40000 -3786.44436 2026.78188 -5813.22625 297.05054 DYNA PROP> 20.96553 -3767.69628 2083.60185 18.74808 1304.32254 DYNA INTERN> 642.78802 910.86457 0.00000 378.75561 310.16355 DYNA EXTERN> -1807.54403 -3717.03628 0.00000 -2531.21769 0.00000 DYNA PRESS> 0.00000 -869.54836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183700 UPDECI: Nonbond update at step 1183720 UPDECI: Nonbond update at step 1183740 UPDECI: Nonbond update at step 1183760 UPDECI: Nonbond update at step 1183780 DYNA> 1183800 2367.60000 -3786.35198 2071.11248 -5857.46446 303.54775 DYNA PROP> 21.01137 -3767.74988 2128.06782 18.60210 1879.94802 DYNA INTERN> 673.33767 926.83738 0.00000 371.91956 281.86173 DYNA EXTERN> -1852.92028 -3718.89553 0.00000 -2539.60499 0.00000 DYNA PRESS> 0.00000 -1253.29868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1183800 2367.60000 -3786.35198 2071.11248 -5857.46446 303.54775 DYNA PROP> 21.01137 -3762.65520 2128.06782 23.69678 1879.94802 DYNA INTERN> 673.33767 926.83738 0.00000 371.91956 281.86173 DYNA EXTERN> -1852.92028 -3718.89553 0.00000 -2539.60499 0.00000 DYNA PRESS> 0.00000 -1253.29868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183800 UPDECI: Nonbond update at step 1183820 UPDECI: Nonbond update at step 1183840 UPDECI: Nonbond update at step 1183860 UPDECI: Nonbond update at step 1183880 DYNA> 1183900 2367.80000 -3785.73583 1996.91049 -5782.64633 292.67251 DYNA PROP> 21.12889 -3767.92811 2054.70460 17.80772 1180.47669 DYNA INTERN> 665.18357 974.24124 0.00000 370.99830 312.19170 DYNA EXTERN> -1842.95381 -3715.81347 0.00000 -2546.49386 0.00000 DYNA PRESS> 0.00000 -786.98446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1183900 UPDECI: Nonbond update at step 1183920 UPDECI: Nonbond update at step 1183940 UPDECI: Nonbond update at step 1183960 UPDECI: Nonbond update at step 1183980 DYNA> 1184000 2368.00000 -3786.64269 2062.57737 -5849.22006 302.29682 DYNA PROP> 21.08675 -3768.00733 2119.61065 18.63535 2205.13085 DYNA INTERN> 651.10359 910.94630 0.00000 380.83455 311.78383 DYNA EXTERN> -1837.02696 -3731.88153 0.00000 -2534.97985 0.00000 DYNA PRESS> 0.00000 -1470.08724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2368.00000 -3787.35005 2037.49628 -5824.84633 298.62087 AVER PROP> 21.00411 -3768.41243 2094.32035 18.93762 2101.31227 AVER INTERN> 659.56574 932.92935 0.00000 366.76664 307.85121 AVER EXTERN> -1836.48906 -3712.97782 0.00000 -2542.49240 0.00000 AVER PRESS> 0.00000 -1400.87485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2368.00000 1.19734 24.70197 25.38759 3.62039 FLUC PROP> 0.20726 0.59794 24.02145 1.10881 779.60109 FLUC INTERN> 17.82538 20.24587 0.00000 15.24606 11.84364 FLUC EXTERN> 18.79021 21.57461 0.00000 7.56817 0.00000 FLUC PRESS> 0.00000 519.73406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78386857E-03 1.78386857E-03 E AT STEP 0 : -3769.3053 -3769.3053 CORR. COEFFICIENT : 0.86121811 0.86121811 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1184000 2368.00000 -3786.64269 2062.57737 -5849.22006 302.29682 DYNA PROP> 21.08675 -3772.66932 2119.61065 13.97337 2205.13085 DYNA INTERN> 651.10359 910.94630 0.00000 380.83455 311.78383 DYNA EXTERN> -1837.02696 -3731.88153 0.00000 -2534.97985 0.00000 DYNA PRESS> 0.00000 -1470.08724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184000 UPDECI: Nonbond update at step 1184020 UPDECI: Nonbond update at step 1184040 UPDECI: Nonbond update at step 1184060 UPDECI: Nonbond update at step 1184080 DYNA> 1184100 2368.20000 -3785.61016 2055.22541 -5840.83556 301.21930 DYNA PROP> 21.15136 -3767.38100 2112.57441 18.22916 2550.97510 DYNA INTERN> 655.15907 942.41934 0.00000 373.86137 306.06031 DYNA EXTERN> -1855.03133 -3716.41593 0.00000 -2546.88840 0.00000 DYNA PRESS> 0.00000 -1700.65007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184100 UPDECI: Nonbond update at step 1184120 UPDECI: Nonbond update at step 1184140 UPDECI: Nonbond update at step 1184160 UPDECI: Nonbond update at step 1184180 DYNA> 1184200 2368.40000 -3784.12816 2006.43120 -5790.55936 294.06789 DYNA PROP> 21.27541 -3766.84889 2065.21914 17.27926 1532.28845 DYNA INTERN> 668.10523 941.13458 0.00000 384.83148 300.60349 DYNA EXTERN> -1840.20233 -3701.97696 0.00000 -2543.05485 0.00000 DYNA PRESS> 0.00000 -1021.52563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1184200 2368.40000 -3784.12816 2006.43120 -5790.55936 294.06789 DYNA PROP> 21.27541 -3754.83008 2065.21914 29.29807 1532.28845 DYNA INTERN> 668.10523 941.13458 0.00000 384.83148 300.60349 DYNA EXTERN> -1840.20233 -3701.97696 0.00000 -2543.05485 0.00000 DYNA PRESS> 0.00000 -1021.52563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184200 UPDECI: Nonbond update at step 1184220 UPDECI: Nonbond update at step 1184240 UPDECI: Nonbond update at step 1184260 UPDECI: Nonbond update at step 1184280 DYNA> 1184300 2368.60000 -3786.82159 2065.28105 -5852.10263 302.69308 DYNA PROP> 20.97219 -3768.39666 2122.80680 18.42493 2853.73476 DYNA INTERN> 651.72999 927.29875 0.00000 369.15020 302.30626 DYNA EXTERN> -1862.57036 -3694.15193 0.00000 -2545.86554 0.00000 DYNA PRESS> 0.00000 -1902.48984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184300 UPDECI: Nonbond update at step 1184320 UPDECI: Nonbond update at step 1184340 UPDECI: Nonbond update at step 1184360 UPDECI: Nonbond update at step 1184380 DYNA> 1184400 2368.80000 -3788.44847 2040.41036 -5828.85883 299.04797 DYNA PROP> 20.92937 -3768.80706 2097.36209 19.64141 1826.08455 DYNA INTERN> 657.84243 926.54728 0.00000 392.75218 281.26087 DYNA EXTERN> -1823.26713 -3707.03426 0.00000 -2556.96018 0.00000 DYNA PRESS> 0.00000 -1217.38970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1184400 2368.80000 -3788.44847 2040.41036 -5828.85883 299.04797 DYNA PROP> 20.92937 -3770.44950 2097.36209 17.99897 1826.08455 DYNA INTERN> 657.84243 926.54728 0.00000 392.75218 281.26087 DYNA EXTERN> -1823.26713 -3707.03426 0.00000 -2556.96018 0.00000 DYNA PRESS> 0.00000 -1217.38970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184400 UPDECI: Nonbond update at step 1184420 UPDECI: Nonbond update at step 1184440 UPDECI: Nonbond update at step 1184460 UPDECI: Nonbond update at step 1184480 DYNA> 1184500 2369.00000 -3786.27775 1991.55842 -5777.83617 291.88810 DYNA PROP> 21.33943 -3769.30376 2050.20445 16.97399 1498.63285 DYNA INTERN> 671.14850 925.97221 0.00000 384.20668 317.65697 DYNA EXTERN> -1794.66687 -3719.52817 0.00000 -2562.62549 0.00000 DYNA PRESS> 0.00000 -999.08856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184500 UPDECI: Nonbond update at step 1184520 UPDECI: Nonbond update at step 1184540 UPDECI: Nonbond update at step 1184560 UPDECI: Nonbond update at step 1184580 DYNA> 1184600 2369.20000 -3787.50346 2038.77552 -5826.27898 298.80836 DYNA PROP> 21.39587 -3770.13230 2097.40251 17.37116 3012.32928 DYNA INTERN> 656.28587 955.86455 0.00000 361.81867 306.87222 DYNA EXTERN> -1817.99371 -3719.26241 0.00000 -2569.86416 0.00000 DYNA PRESS> 0.00000 -2008.21952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1184600 2369.20000 -3787.50346 2038.77552 -5826.27898 298.80836 DYNA PROP> 21.39587 -3771.85134 2097.40251 15.65212 3012.32928 DYNA INTERN> 656.28587 955.86455 0.00000 361.81867 306.87222 DYNA EXTERN> -1817.99371 -3719.26241 0.00000 -2569.86416 0.00000 DYNA PRESS> 0.00000 -2008.21952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184600 UPDECI: Nonbond update at step 1184620 UPDECI: Nonbond update at step 1184640 UPDECI: Nonbond update at step 1184660 UPDECI: Nonbond update at step 1184680 DYNA> 1184700 2369.40000 -3789.36263 2062.76994 -5852.13257 302.32505 DYNA PROP> 20.92367 -3770.09013 2119.67296 19.27250 2623.52958 DYNA INTERN> 648.07112 928.50358 0.00000 379.02718 306.84839 DYNA EXTERN> -1833.95003 -3697.98487 0.00000 -2582.64795 0.00000 DYNA PRESS> 0.00000 -1749.01972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184700 UPDECI: Nonbond update at step 1184720 UPDECI: Nonbond update at step 1184740 UPDECI: Nonbond update at step 1184760 UPDECI: Nonbond update at step 1184780 DYNA> 1184800 2369.60000 -3788.06546 2057.79163 -5845.85709 301.59541 DYNA PROP> 21.13826 -3770.02311 2115.97714 18.04235 2345.05114 DYNA INTERN> 661.48369 909.66026 0.00000 386.80693 285.00320 DYNA EXTERN> -1810.34013 -3698.55501 0.00000 -2579.91603 0.00000 DYNA PRESS> 0.00000 -1563.36743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1184800 2369.60000 -3788.06546 2057.79163 -5845.85709 301.59541 DYNA PROP> 21.13826 -3766.66921 2115.97714 21.39625 2345.05114 DYNA INTERN> 661.48369 909.66026 0.00000 386.80693 285.00320 DYNA EXTERN> -1810.34013 -3698.55501 0.00000 -2579.91603 0.00000 DYNA PRESS> 0.00000 -1563.36743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184800 UPDECI: Nonbond update at step 1184820 UPDECI: Nonbond update at step 1184840 UPDECI: Nonbond update at step 1184860 UPDECI: Nonbond update at step 1184880 DYNA> 1184900 2369.80000 -3790.83952 2063.23404 -5854.07356 302.39307 DYNA PROP> 20.92578 -3769.92793 2118.57335 20.91159 2191.01155 DYNA INTERN> 657.76158 911.07450 0.00000 362.27363 309.91930 DYNA EXTERN> -1815.67657 -3703.70689 0.00000 -2575.71911 0.00000 DYNA PRESS> 0.00000 -1460.67437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1184900 UPDECI: Nonbond update at step 1184920 UPDECI: Nonbond update at step 1184940 UPDECI: Nonbond update at step 1184960 UPDECI: Nonbond update at step 1184980 DYNA> 1185000 2370.00000 -3790.52339 2045.75143 -5836.27482 299.83077 DYNA PROP> 21.07747 -3770.38236 2102.46994 20.14103 894.93565 DYNA INTERN> 667.85321 906.04373 0.00000 373.67364 293.20290 DYNA EXTERN> -1770.80969 -3742.38066 0.00000 -2563.85796 0.00000 DYNA PRESS> 0.00000 -596.62377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2370.00000 -3788.02746 2031.70245 -5819.72991 297.77171 AVER PROP> 21.05105 -3768.98842 2088.81178 19.03904 2105.98339 AVER INTERN> 659.71869 927.96068 0.00000 383.88738 303.26016 AVER EXTERN> -1824.12063 -3708.67860 0.00000 -2561.75759 0.00000 AVER PRESS> 0.00000 -1403.98892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2370.00000 1.72120 27.20601 27.92410 3.98739 FLUC PROP> 0.24516 1.17508 26.47370 1.35295 740.93729 FLUC INTERN> 18.07744 20.95349 0.00000 10.10411 11.55457 FLUC EXTERN> 21.87023 16.91508 0.00000 15.77082 0.00000 FLUC PRESS> 0.00000 493.95819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.75407030E-03 -3.75407030E-03 E AT STEP 0 : -3767.1095 -3767.1095 CORR. COEFFICIENT : -0.92224285 -0.92224285 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1185000 2370.00000 -3790.52339 2045.75143 -5836.27482 299.83077 DYNA PROP> 21.07747 -3773.05851 2102.46994 17.46487 894.93565 DYNA INTERN> 667.85321 906.04373 0.00000 373.67364 293.20290 DYNA EXTERN> -1770.80969 -3742.38066 0.00000 -2563.85796 0.00000 DYNA PRESS> 0.00000 -596.62377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185000 UPDECI: Nonbond update at step 1185020 UPDECI: Nonbond update at step 1185040 UPDECI: Nonbond update at step 1185060 UPDECI: Nonbond update at step 1185080 DYNA> 1185100 2370.20000 -3788.15603 2019.81863 -5807.97466 296.02999 DYNA PROP> 21.36787 -3770.24102 2077.83339 17.91500 1998.32568 DYNA INTERN> 702.95389 886.89129 0.00000 380.52031 289.56974 DYNA EXTERN> -1777.23354 -3724.96613 0.00000 -2565.71022 0.00000 DYNA PRESS> 0.00000 -1332.21712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185100 UPDECI: Nonbond update at step 1185120 UPDECI: Nonbond update at step 1185140 UPDECI: Nonbond update at step 1185160 UPDECI: Nonbond update at step 1185180 DYNA> 1185200 2370.40000 -3789.09080 1996.29112 -5785.38193 292.58174 DYNA PROP> 21.14330 -3770.89290 2053.73146 18.19790 2966.99892 DYNA INTERN> 673.23263 921.24542 0.00000 368.15794 314.62084 DYNA EXTERN> -1795.40643 -3691.80057 0.00000 -2575.43176 0.00000 DYNA PRESS> 0.00000 -1977.99928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1185200 2370.40000 -3789.09080 1996.29112 -5785.38193 292.58174 DYNA PROP> 21.14330 -3766.44862 2053.73146 22.64218 2966.99892 DYNA INTERN> 673.23263 921.24542 0.00000 368.15794 314.62084 DYNA EXTERN> -1795.40643 -3691.80057 0.00000 -2575.43176 0.00000 DYNA PRESS> 0.00000 -1977.99928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185200 UPDECI: Nonbond update at step 1185220 UPDECI: Nonbond update at step 1185240 UPDECI: Nonbond update at step 1185260 UPDECI: Nonbond update at step 1185280 DYNA> 1185300 2370.60000 -3789.49050 1996.45688 -5785.94738 292.60603 DYNA PROP> 20.78535 -3770.62585 2052.43051 18.86466 1450.81700 DYNA INTERN> 659.87784 928.52030 0.00000 376.88707 316.71804 DYNA EXTERN> -1785.76679 -3698.32906 0.00000 -2583.85479 0.00000 DYNA PRESS> 0.00000 -967.21133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185300 UPDECI: Nonbond update at step 1185320 UPDECI: Nonbond update at step 1185340 UPDECI: Nonbond update at step 1185360 UPDECI: Nonbond update at step 1185380 DYNA> 1185400 2370.80000 -3789.61689 2005.87476 -5795.49166 293.98634 DYNA PROP> 20.75949 -3770.18438 2061.30119 19.43252 3800.55050 DYNA INTERN> 669.57867 959.93608 0.00000 375.57300 309.61007 DYNA EXTERN> -1832.02701 -3682.94390 0.00000 -2595.21856 0.00000 DYNA PRESS> 0.00000 -2533.70033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1185400 2370.80000 -3789.61689 2005.87476 -5795.49166 293.98634 DYNA PROP> 20.75949 -3765.96698 2061.30119 23.64991 3800.55050 DYNA INTERN> 669.57867 959.93608 0.00000 375.57300 309.61007 DYNA EXTERN> -1832.02701 -3682.94390 0.00000 -2595.21856 0.00000 DYNA PRESS> 0.00000 -2533.70033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185400 UPDECI: Nonbond update at step 1185420 UPDECI: Nonbond update at step 1185440 UPDECI: Nonbond update at step 1185460 UPDECI: Nonbond update at step 1185480 DYNA> 1185500 2371.00000 -3787.96175 2010.07052 -5798.03227 294.60128 DYNA PROP> 20.96522 -3769.80374 2066.79373 18.15801 2405.41495 DYNA INTERN> 634.55855 954.78451 0.00000 388.86051 310.35917 DYNA EXTERN> -1798.97747 -3704.44941 0.00000 -2583.16812 0.00000 DYNA PRESS> 0.00000 -1603.60996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185500 UPDECI: Nonbond update at step 1185520 UPDECI: Nonbond update at step 1185540 UPDECI: Nonbond update at step 1185560 UPDECI: Nonbond update at step 1185580 DYNA> 1185600 2371.20000 -3788.54774 2078.11014 -5866.65788 304.57335 DYNA PROP> 20.87010 -3768.89099 2133.32870 19.65675 3458.62069 DYNA INTERN> 654.02903 919.86006 0.00000 329.23962 300.68878 DYNA EXTERN> -1826.73684 -3672.49055 0.00000 -2571.24798 0.00000 DYNA PRESS> 0.00000 -2305.74712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1185600 2371.20000 -3788.54774 2078.11014 -5866.65788 304.57335 DYNA PROP> 20.87010 -3770.08123 2133.32870 18.46651 3458.62069 DYNA INTERN> 654.02903 919.86006 0.00000 329.23962 300.68878 DYNA EXTERN> -1826.73684 -3672.49055 0.00000 -2571.24798 0.00000 DYNA PRESS> 0.00000 -2305.74712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185600 UPDECI: Nonbond update at step 1185620 UPDECI: Nonbond update at step 1185640 UPDECI: Nonbond update at step 1185660 UPDECI: Nonbond update at step 1185680 DYNA> 1185700 2371.40000 -3787.15705 2056.23165 -5843.38870 301.36678 DYNA PROP> 20.80388 -3767.84187 2111.57123 19.31518 1841.80532 DYNA INTERN> 630.19193 920.07272 0.00000 373.18529 312.63373 DYNA EXTERN> -1840.94983 -3675.99479 0.00000 -2562.52775 0.00000 DYNA PRESS> 0.00000 -1227.87021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185700 UPDECI: Nonbond update at step 1185720 UPDECI: Nonbond update at step 1185740 UPDECI: Nonbond update at step 1185760 UPDECI: Nonbond update at step 1185780 DYNA> 1185800 2371.60000 -3786.52097 2026.16100 -5812.68196 296.95954 DYNA PROP> 21.02198 -3768.34465 2082.60082 18.17632 1743.80901 DYNA INTERN> 659.01372 920.11866 0.00000 391.17421 303.48906 DYNA EXTERN> -1847.87230 -3679.57200 0.00000 -2559.03332 0.00000 DYNA PRESS> 0.00000 -1162.53934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1185800 2371.60000 -3786.52097 2026.16100 -5812.68196 296.95954 DYNA PROP> 21.02198 -3763.72940 2082.60082 22.79157 1743.80901 DYNA INTERN> 659.01372 920.11866 0.00000 391.17421 303.48906 DYNA EXTERN> -1847.87230 -3679.57200 0.00000 -2559.03332 0.00000 DYNA PRESS> 0.00000 -1162.53934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185800 UPDECI: Nonbond update at step 1185820 UPDECI: Nonbond update at step 1185840 UPDECI: Nonbond update at step 1185860 UPDECI: Nonbond update at step 1185880 DYNA> 1185900 2371.80000 -3788.08516 2095.01451 -5883.09967 307.05090 DYNA PROP> 20.60632 -3767.99472 2149.59211 20.09044 2169.95686 DYNA INTERN> 643.96637 912.33375 0.00000 361.41738 301.39215 DYNA EXTERN> -1844.42169 -3701.13077 0.00000 -2556.65686 0.00000 DYNA PRESS> 0.00000 -1446.63791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1185900 UPDECI: Nonbond update at step 1185920 UPDECI: Nonbond update at step 1185940 UPDECI: Nonbond update at step 1185960 UPDECI: Nonbond update at step 1185980 DYNA> 1186000 2372.00000 -3786.89028 2016.51410 -5803.40438 295.54567 DYNA PROP> 20.82501 -3767.71317 2071.58420 19.17711 312.25351 DYNA INTERN> 662.68115 915.16506 0.00000 392.45490 320.02558 DYNA EXTERN> -1783.53362 -3761.75713 0.00000 -2548.44033 0.00000 DYNA PRESS> 0.00000 -208.16901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2372.00000 -3788.03029 2028.19734 -5816.22763 297.25800 AVER PROP> 20.92176 -3769.28911 2084.42050 18.74118 2060.31571 AVER INTERN> 654.98103 924.41404 0.00000 376.41516 307.17306 AVER EXTERN> -1805.51407 -3704.33167 0.00000 -2569.36517 0.00000 AVER PRESS> 0.00000 -1373.54380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2372.00000 1.54689 26.44801 26.87458 3.87629 FLUC PROP> 0.23251 1.06878 25.92066 1.09589 842.00294 FLUC INTERN> 18.69823 18.70534 0.00000 12.95954 12.74042 FLUC EXTERN> 24.93689 24.78769 0.00000 13.11003 0.00000 FLUC PRESS> 0.00000 561.33529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.38149095E-03 3.38149095E-03 E AT STEP 0 : -3770.9815 -3770.9815 CORR. COEFFICIENT : 0.91333682 0.91333682 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1186000 2372.00000 -3786.89028 2016.51410 -5803.40438 295.54567 DYNA PROP> 20.82501 -3767.61816 2071.58420 19.27212 312.25351 DYNA INTERN> 662.68115 915.16506 0.00000 392.45490 320.02558 DYNA EXTERN> -1783.53362 -3761.75713 0.00000 -2548.44033 0.00000 DYNA PRESS> 0.00000 -208.16901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186000 UPDECI: Nonbond update at step 1186020 UPDECI: Nonbond update at step 1186040 UPDECI: Nonbond update at step 1186060 UPDECI: Nonbond update at step 1186080 DYNA> 1186100 2372.20000 -3786.26590 2073.32798 -5859.59388 303.87246 DYNA PROP> 20.55503 -3766.47750 2128.02343 19.78840 2759.71560 DYNA INTERN> 655.03535 906.83733 0.00000 399.44150 300.95893 DYNA EXTERN> -1831.61998 -3733.51069 0.00000 -2556.73633 0.00000 DYNA PRESS> 0.00000 -1839.81040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186100 UPDECI: Nonbond update at step 1186120 UPDECI: Nonbond update at step 1186140 UPDECI: Nonbond update at step 1186160 UPDECI: Nonbond update at step 1186180 DYNA> 1186200 2372.40000 -3785.73433 2055.47466 -5841.20898 301.25583 DYNA PROP> 20.64432 -3766.70682 2110.68240 19.02750 3155.55187 DYNA INTERN> 627.40662 912.57320 0.00000 381.99534 308.11296 DYNA EXTERN> -1835.38139 -3680.92061 0.00000 -2554.99510 0.00000 DYNA PRESS> 0.00000 -2103.70125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1186200 2372.40000 -3785.73433 2055.47466 -5841.20898 301.25583 DYNA PROP> 20.64432 -3764.40606 2110.68240 21.32827 3155.55187 DYNA INTERN> 627.40662 912.57320 0.00000 381.99534 308.11296 DYNA EXTERN> -1835.38139 -3680.92061 0.00000 -2554.99510 0.00000 DYNA PRESS> 0.00000 -2103.70125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186200 UPDECI: Nonbond update at step 1186220 UPDECI: Nonbond update at step 1186240 UPDECI: Nonbond update at step 1186260 UPDECI: Nonbond update at step 1186280 DYNA> 1186300 2372.60000 -3786.24214 2019.17496 -5805.41710 295.93565 DYNA PROP> 20.78235 -3767.47279 2074.60784 18.76935 2247.48852 DYNA INTERN> 662.33342 912.92090 0.00000 395.39945 299.95471 DYNA EXTERN> -1825.84939 -3692.09441 0.00000 -2558.08178 0.00000 DYNA PRESS> 0.00000 -1498.32568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186300 UPDECI: Nonbond update at step 1186320 UPDECI: Nonbond update at step 1186340 UPDECI: Nonbond update at step 1186360 UPDECI: Nonbond update at step 1186380 DYNA> 1186400 2372.80000 -3787.34646 2030.34525 -5817.69171 297.57280 DYNA PROP> 20.81776 -3768.18177 2085.65616 19.16469 2382.20179 DYNA INTERN> 662.96032 934.87286 0.00000 350.21594 308.04446 DYNA EXTERN> -1799.61047 -3701.95791 0.00000 -2572.21692 0.00000 DYNA PRESS> 0.00000 -1588.13453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1186400 2372.80000 -3787.34646 2030.34525 -5817.69171 297.57280 DYNA PROP> 20.81776 -3774.05397 2085.65616 13.29248 2382.20179 DYNA INTERN> 662.96032 934.87286 0.00000 350.21594 308.04446 DYNA EXTERN> -1799.61047 -3701.95791 0.00000 -2572.21692 0.00000 DYNA PRESS> 0.00000 -1588.13453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186400 UPDECI: Nonbond update at step 1186420 UPDECI: Nonbond update at step 1186440 UPDECI: Nonbond update at step 1186460 UPDECI: Nonbond update at step 1186480 DYNA> 1186500 2373.00000 -3785.89010 2028.87247 -5814.76257 297.35694 DYNA PROP> 21.07938 -3768.51205 2086.23169 17.37806 2146.18472 DYNA INTERN> 648.77232 949.94642 0.00000 372.75393 304.87523 DYNA EXTERN> -1816.89982 -3681.54451 0.00000 -2592.66615 0.00000 DYNA PRESS> 0.00000 -1430.78981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186500 UPDECI: Nonbond update at step 1186520 UPDECI: Nonbond update at step 1186540 UPDECI: Nonbond update at step 1186560 UPDECI: Nonbond update at step 1186580 DYNA> 1186600 2373.20000 -3784.43238 2002.71252 -5787.14490 293.52287 DYNA PROP> 21.37859 -3768.01209 2061.80177 16.42029 1578.45161 DYNA INTERN> 682.09026 901.23646 0.00000 379.69385 311.84251 DYNA EXTERN> -1787.82493 -3693.82077 0.00000 -2580.36227 0.00000 DYNA PRESS> 0.00000 -1052.30108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1186600 2373.20000 -3784.43238 2002.71252 -5787.14490 293.52287 DYNA PROP> 21.37859 -3761.63350 2061.80177 22.79888 1578.45161 DYNA INTERN> 682.09026 901.23646 0.00000 379.69385 311.84251 DYNA EXTERN> -1787.82493 -3693.82077 0.00000 -2580.36227 0.00000 DYNA PRESS> 0.00000 -1052.30108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186600 UPDECI: Nonbond update at step 1186620 UPDECI: Nonbond update at step 1186640 UPDECI: Nonbond update at step 1186660 UPDECI: Nonbond update at step 1186680 DYNA> 1186700 2373.40000 -3786.81618 2039.27872 -5826.09490 298.88211 DYNA PROP> 21.12659 -3768.23644 2096.46800 18.57974 2979.46180 DYNA INTERN> 662.10643 918.14252 0.00000 372.58336 304.65317 DYNA EXTERN> -1825.90806 -3680.61686 0.00000 -2577.05547 0.00000 DYNA PRESS> 0.00000 -1986.30787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186700 UPDECI: Nonbond update at step 1186720 UPDECI: Nonbond update at step 1186740 UPDECI: Nonbond update at step 1186760 UPDECI: Nonbond update at step 1186780 DYNA> 1186800 2373.60000 -3786.07925 2058.75261 -5844.83187 301.73626 DYNA PROP> 21.40158 -3767.73036 2116.91602 18.34889 2264.96834 DYNA INTERN> 679.59578 902.75654 0.00000 382.92474 300.62496 DYNA EXTERN> -1801.76771 -3747.63085 0.00000 -2561.33532 0.00000 DYNA PRESS> 0.00000 -1509.97889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1186800 2373.60000 -3786.07925 2058.75261 -5844.83187 301.73626 DYNA PROP> 21.40158 -3761.82261 2116.91602 24.25664 2264.96834 DYNA INTERN> 679.59578 902.75654 0.00000 382.92474 300.62496 DYNA EXTERN> -1801.76771 -3747.63085 0.00000 -2561.33532 0.00000 DYNA PRESS> 0.00000 -1509.97889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186800 UPDECI: Nonbond update at step 1186820 UPDECI: Nonbond update at step 1186840 UPDECI: Nonbond update at step 1186860 UPDECI: Nonbond update at step 1186880 DYNA> 1186900 2373.80000 -3785.86738 2042.95738 -5828.82476 299.42127 DYNA PROP> 21.05962 -3767.36566 2100.40992 18.50172 2184.56683 DYNA INTERN> 672.27541 918.97710 0.00000 377.76584 280.51528 DYNA EXTERN> -1787.27051 -3725.90116 0.00000 -2565.18672 0.00000 DYNA PRESS> 0.00000 -1456.37788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1186900 UPDECI: Nonbond update at step 1186920 UPDECI: Nonbond update at step 1186940 UPDECI: Nonbond update at step 1186960 UPDECI: Nonbond update at step 1186980 DYNA> 1187000 2374.00000 -3785.33727 1995.35250 -5780.68977 292.44417 DYNA PROP> 21.18047 -3767.29240 2052.34591 18.04487 1381.85338 DYNA INTERN> 671.87464 957.83700 0.00000 376.54932 297.35222 DYNA EXTERN> -1831.04176 -3675.63828 0.00000 -2577.62290 0.00000 DYNA PRESS> 0.00000 -921.23559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2374.00000 -3786.27325 2034.39321 -5820.66646 298.16608 AVER PROP> 20.94741 -3767.50576 2090.70337 18.76749 2113.41361 AVER INTERN> 656.73260 926.33029 0.00000 378.02024 302.22371 AVER EXTERN> -1807.22442 -3709.16785 0.00000 -2567.58103 0.00000 AVER PRESS> 0.00000 -1408.94241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2374.00000 1.27639 24.89029 25.52639 3.64799 FLUC PROP> 0.24068 0.63246 24.26780 1.14794 759.44843 FLUC INTERN> 18.56739 19.89053 0.00000 12.85369 11.53533 FLUC EXTERN> 19.31659 21.82096 0.00000 13.90758 0.00000 FLUC PRESS> 0.00000 506.29896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.26172019E-04 -9.26172019E-04 E AT STEP 0 : -3767.0422 -3767.0422 CORR. COEFFICIENT : -0.42273615 -0.42273615 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1187000 2374.00000 -3785.33727 1995.35250 -5780.68977 292.44417 DYNA PROP> 21.18047 -3769.63662 2052.34591 15.70065 1381.85338 DYNA INTERN> 671.87464 957.83700 0.00000 376.54932 297.35222 DYNA EXTERN> -1831.04176 -3675.63828 0.00000 -2577.62290 0.00000 DYNA PRESS> 0.00000 -921.23559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187000 UPDECI: Nonbond update at step 1187020 UPDECI: Nonbond update at step 1187040 UPDECI: Nonbond update at step 1187060 UPDECI: Nonbond update at step 1187080 DYNA> 1187100 2374.20000 -3787.22910 2016.78773 -5804.01683 295.58577 DYNA PROP> 20.76305 -3767.13453 2071.75368 20.09458 2168.64648 DYNA INTERN> 650.79915 899.43830 0.00000 405.67734 284.71293 DYNA EXTERN> -1800.47322 -3681.36630 0.00000 -2562.80502 0.00000 DYNA PRESS> 0.00000 -1445.76432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187100 UPDECI: Nonbond update at step 1187120 UPDECI: Nonbond update at step 1187140 UPDECI: Nonbond update at step 1187160 UPDECI: Nonbond update at step 1187180 DYNA> 1187200 2374.40000 -3784.37826 2013.50109 -5797.87934 295.10407 DYNA PROP> 21.18280 -3766.98722 2071.14616 17.39103 2484.09856 DYNA INTERN> 666.92674 955.22725 0.00000 357.95168 277.76866 DYNA EXTERN> -1804.06479 -3684.29280 0.00000 -2567.39608 0.00000 DYNA PRESS> 0.00000 -1656.06571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1187200 2374.40000 -3784.37826 2013.50109 -5797.87934 295.10407 DYNA PROP> 21.18280 -3767.76366 2071.14616 16.61459 2484.09856 DYNA INTERN> 666.92674 955.22725 0.00000 357.95168 277.76866 DYNA EXTERN> -1804.06479 -3684.29280 0.00000 -2567.39608 0.00000 DYNA PRESS> 0.00000 -1656.06571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187200 UPDECI: Nonbond update at step 1187220 UPDECI: Nonbond update at step 1187240 UPDECI: Nonbond update at step 1187260 UPDECI: Nonbond update at step 1187280 DYNA> 1187300 2374.60000 -3785.84805 2040.95477 -5826.80283 299.12776 DYNA PROP> 20.93299 -3766.08787 2097.24125 19.76018 1764.30396 DYNA INTERN> 637.11564 935.78088 0.00000 348.07871 313.85594 DYNA EXTERN> -1830.25141 -3667.31036 0.00000 -2564.07222 0.00000 DYNA PRESS> 0.00000 -1176.20264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187300 UPDECI: Nonbond update at step 1187320 UPDECI: Nonbond update at step 1187340 UPDECI: Nonbond update at step 1187360 UPDECI: Nonbond update at step 1187380 DYNA> 1187400 2374.80000 -3788.91849 2087.63473 -5876.55322 305.96930 DYNA PROP> 20.48230 -3767.05947 2141.85780 21.85902 3150.41034 DYNA INTERN> 653.63135 928.32196 0.00000 354.06239 287.95884 DYNA EXTERN> -1847.54504 -3675.65359 0.00000 -2577.32914 0.00000 DYNA PRESS> 0.00000 -2100.27356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1187400 2374.80000 -3788.91849 2087.63473 -5876.55322 305.96930 DYNA PROP> 20.48230 -3777.15091 2141.85780 11.76758 3150.41034 DYNA INTERN> 653.63135 928.32196 0.00000 354.06239 287.95884 DYNA EXTERN> -1847.54504 -3675.65359 0.00000 -2577.32914 0.00000 DYNA PRESS> 0.00000 -2100.27356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187400 UPDECI: Nonbond update at step 1187420 UPDECI: Nonbond update at step 1187440 UPDECI: Nonbond update at step 1187460 UPDECI: Nonbond update at step 1187480 DYNA> 1187500 2375.00000 -3787.22012 2068.40922 -5855.62934 303.15156 DYNA PROP> 20.89646 -3766.21112 2124.00918 21.00900 2166.44147 DYNA INTERN> 649.43883 936.34398 0.00000 372.07891 287.56238 DYNA EXTERN> -1831.07515 -3705.50636 0.00000 -2564.47192 0.00000 DYNA PRESS> 0.00000 -1444.29431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187500 UPDECI: Nonbond update at step 1187520 UPDECI: Nonbond update at step 1187540 UPDECI: Nonbond update at step 1187560 UPDECI: Nonbond update at step 1187580 DYNA> 1187600 2375.20000 -3783.95288 2009.50965 -5793.46253 294.51908 DYNA PROP> 20.95041 -3765.41257 2066.57661 18.54031 2968.70190 DYNA INTERN> 648.75671 982.61884 0.00000 371.60990 289.38254 DYNA EXTERN> -1866.03862 -3673.44687 0.00000 -2546.34504 0.00000 DYNA PRESS> 0.00000 -1979.13460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1187600 2375.20000 -3783.95288 2009.50965 -5793.46253 294.51908 DYNA PROP> 20.95041 -3771.52565 2066.57661 12.42722 2968.70190 DYNA INTERN> 648.75671 982.61884 0.00000 371.60990 289.38254 DYNA EXTERN> -1866.03862 -3673.44687 0.00000 -2546.34504 0.00000 DYNA PRESS> 0.00000 -1979.13460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187600 UPDECI: Nonbond update at step 1187620 UPDECI: Nonbond update at step 1187640 UPDECI: Nonbond update at step 1187660 UPDECI: Nonbond update at step 1187680 DYNA> 1187700 2375.40000 -3783.75181 2037.75544 -5821.50725 298.65886 DYNA PROP> 21.00142 -3764.85020 2095.01804 18.90161 1117.84931 DYNA INTERN> 643.87382 962.32383 0.00000 390.92743 277.75721 DYNA EXTERN> -1828.73798 -3728.41763 0.00000 -2539.23394 0.00000 DYNA PRESS> 0.00000 -745.23287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187700 UPDECI: Nonbond update at step 1187720 UPDECI: Nonbond update at step 1187740 UPDECI: Nonbond update at step 1187760 UPDECI: Nonbond update at step 1187780 DYNA> 1187800 2375.60000 -3785.39736 2049.64478 -5835.04214 300.40139 DYNA PROP> 20.96492 -3765.66330 2106.53675 19.73405 2279.79803 DYNA INTERN> 653.84995 960.03304 0.00000 385.55309 291.33453 DYNA EXTERN> -1835.83194 -3741.56666 0.00000 -2548.41414 0.00000 DYNA PRESS> 0.00000 -1519.86535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1187800 2375.60000 -3785.39736 2049.64478 -5835.04214 300.40139 DYNA PROP> 20.96492 -3761.08068 2106.53675 24.31667 2279.79803 DYNA INTERN> 653.84995 960.03304 0.00000 385.55309 291.33453 DYNA EXTERN> -1835.83194 -3741.56666 0.00000 -2548.41414 0.00000 DYNA PRESS> 0.00000 -1519.86535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187800 UPDECI: Nonbond update at step 1187820 UPDECI: Nonbond update at step 1187840 UPDECI: Nonbond update at step 1187860 UPDECI: Nonbond update at step 1187880 DYNA> 1187900 2375.80000 -3784.76983 2079.28590 -5864.05573 304.74567 DYNA PROP> 21.10795 -3765.22116 2136.32950 19.54867 1801.85055 DYNA INTERN> 649.78166 918.64035 0.00000 377.82380 295.58942 DYNA EXTERN> -1833.53373 -3714.43823 0.00000 -2557.91900 0.00000 DYNA PRESS> 0.00000 -1201.23370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1187900 UPDECI: Nonbond update at step 1187920 UPDECI: Nonbond update at step 1187940 UPDECI: Nonbond update at step 1187960 UPDECI: Nonbond update at step 1187980 DYNA> 1188000 2376.00000 -3784.64313 2040.44067 -5825.08380 299.05241 DYNA PROP> 21.12583 -3765.50272 2097.47300 19.14040 2237.15346 DYNA INTERN> 673.55986 905.00048 0.00000 382.54931 296.44668 DYNA EXTERN> -1823.87202 -3690.44288 0.00000 -2568.32523 0.00000 DYNA PRESS> 0.00000 -1491.43564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2376.00000 -3785.05169 2032.86814 -5817.91983 297.94256 AVER PROP> 21.01534 -3766.08699 2089.76294 18.96470 2054.03697 AVER INTERN> 656.67237 932.03816 0.00000 379.04911 294.37863 AVER EXTERN> -1823.73852 -3697.54069 0.00000 -2558.77890 0.00000 AVER PRESS> 0.00000 -1369.35798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2376.00000 1.39601 25.45067 26.05000 3.73012 FLUC PROP> 0.23500 0.88815 24.85593 1.24168 687.14686 FLUC INTERN> 18.17965 21.51532 0.00000 15.63539 11.71052 FLUC EXTERN> 17.43669 25.02568 0.00000 12.18415 0.00000 FLUC PRESS> 0.00000 458.09791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.66465516E-03 2.66465516E-03 E AT STEP 0 : -3767.4207 -3767.4207 CORR. COEFFICIENT : 0.86609015 0.86609015 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1188000 2376.00000 -3784.64313 2040.44067 -5825.08380 299.05241 DYNA PROP> 21.12583 -3768.90387 2097.47300 15.73926 2237.15346 DYNA INTERN> 673.55986 905.00048 0.00000 382.54931 296.44668 DYNA EXTERN> -1823.87202 -3690.44288 0.00000 -2568.32523 0.00000 DYNA PRESS> 0.00000 -1491.43564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188000 UPDECI: Nonbond update at step 1188020 UPDECI: Nonbond update at step 1188040 UPDECI: Nonbond update at step 1188060 UPDECI: Nonbond update at step 1188080 DYNA> 1188100 2376.20000 -3783.80785 2046.58397 -5830.39182 299.95279 DYNA PROP> 21.23846 -3765.34885 2104.63596 18.45900 2058.07364 DYNA INTERN> 659.65656 918.64034 0.00000 381.76896 298.25782 DYNA EXTERN> -1794.43442 -3740.08973 0.00000 -2554.19135 0.00000 DYNA PRESS> 0.00000 -1372.04909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188100 UPDECI: Nonbond update at step 1188120 UPDECI: Nonbond update at step 1188140 UPDECI: Nonbond update at step 1188160 UPDECI: Nonbond update at step 1188180 DYNA> 1188200 2376.40000 -3784.64056 2051.70045 -5836.34101 300.70267 DYNA PROP> 20.87313 -3764.95249 2108.74847 19.68807 3137.95374 DYNA INTERN> 659.03999 929.14410 0.00000 367.55131 311.02617 DYNA EXTERN> -1819.33741 -3724.27224 0.00000 -2559.49294 0.00000 DYNA PRESS> 0.00000 -2091.96916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1188200 2376.40000 -3784.64056 2051.70045 -5836.34101 300.70267 DYNA PROP> 20.87313 -3772.89757 2108.74847 11.74299 3137.95374 DYNA INTERN> 659.03999 929.14410 0.00000 367.55131 311.02617 DYNA EXTERN> -1819.33741 -3724.27224 0.00000 -2559.49294 0.00000 DYNA PRESS> 0.00000 -2091.96916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188200 UPDECI: Nonbond update at step 1188220 UPDECI: Nonbond update at step 1188240 UPDECI: Nonbond update at step 1188260 UPDECI: Nonbond update at step 1188280 DYNA> 1188300 2376.60000 -3783.04749 2032.57863 -5815.62612 297.90013 DYNA PROP> 20.99094 -3764.43279 2090.73927 18.61470 2325.62302 DYNA INTERN> 643.60423 978.45809 0.00000 370.80494 301.93684 DYNA EXTERN> -1838.37487 -3720.66495 0.00000 -2551.39040 0.00000 DYNA PRESS> 0.00000 -1550.41535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188300 UPDECI: Nonbond update at step 1188320 UPDECI: Nonbond update at step 1188340 UPDECI: Nonbond update at step 1188360 UPDECI: Nonbond update at step 1188380 DYNA> 1188400 2376.80000 -3783.34347 2041.18106 -5824.52453 299.16092 DYNA PROP> 21.23172 -3764.27191 2099.27724 19.07156 1192.72674 DYNA INTERN> 668.35288 915.63363 0.00000 385.82727 299.59065 DYNA EXTERN> -1826.81355 -3724.37864 0.00000 -2542.73677 0.00000 DYNA PRESS> 0.00000 -795.15116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1188400 2376.80000 -3783.34347 2041.18106 -5824.52453 299.16092 DYNA PROP> 21.23172 -3767.00621 2099.27724 16.33726 1192.72674 DYNA INTERN> 668.35288 915.63363 0.00000 385.82727 299.59065 DYNA EXTERN> -1826.81355 -3724.37864 0.00000 -2542.73677 0.00000 DYNA PRESS> 0.00000 -795.15116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188400 UPDECI: Nonbond update at step 1188420 UPDECI: Nonbond update at step 1188440 UPDECI: Nonbond update at step 1188460 UPDECI: Nonbond update at step 1188480 DYNA> 1188500 2377.00000 -3783.21234 2000.39027 -5783.60260 293.18252 DYNA PROP> 21.31815 -3764.30977 2058.30511 18.90257 3614.55712 DYNA INTERN> 679.33579 947.42652 0.00000 372.52213 293.19013 DYNA EXTERN> -1841.62194 -3685.35197 0.00000 -2549.10327 0.00000 DYNA PRESS> 0.00000 -2409.70474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188500 UPDECI: Nonbond update at step 1188520 UPDECI: Nonbond update at step 1188540 UPDECI: Nonbond update at step 1188560 UPDECI: Nonbond update at step 1188580 DYNA> 1188600 2377.20000 -3784.11186 2021.73956 -5805.85142 296.31153 DYNA PROP> 20.87976 -3763.77917 2077.91402 20.33268 4336.90309 DYNA INTERN> 662.05927 943.77353 0.00000 369.73016 311.35384 DYNA EXTERN> -1835.48930 -3705.30960 0.00000 -2551.96932 0.00000 DYNA PRESS> 0.00000 -2891.26873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1188600 2377.20000 -3784.11186 2021.73956 -5805.85142 296.31153 DYNA PROP> 20.87976 -3767.31275 2077.91402 16.79911 4336.90309 DYNA INTERN> 662.05927 943.77353 0.00000 369.73016 311.35384 DYNA EXTERN> -1835.48930 -3705.30960 0.00000 -2551.96932 0.00000 DYNA PRESS> 0.00000 -2891.26873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188600 UPDECI: Nonbond update at step 1188620 UPDECI: Nonbond update at step 1188640 UPDECI: Nonbond update at step 1188660 UPDECI: Nonbond update at step 1188680 DYNA> 1188700 2377.40000 -3783.04450 2032.74464 -5815.78914 297.92446 DYNA PROP> 20.88168 -3764.01392 2089.55588 19.03058 1378.85040 DYNA INTERN> 629.26795 933.68821 0.00000 392.48384 327.29133 DYNA EXTERN> -1843.49882 -3710.90923 0.00000 -2544.11242 0.00000 DYNA PRESS> 0.00000 -919.23360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188700 UPDECI: Nonbond update at step 1188720 UPDECI: Nonbond update at step 1188740 UPDECI: Nonbond update at step 1188760 UPDECI: Nonbond update at step 1188780 DYNA> 1188800 2377.60000 -3784.34015 2094.78819 -5879.12834 307.01773 DYNA PROP> 20.73635 -3763.30628 2150.06310 21.03388 1403.07328 DYNA INTERN> 646.31435 920.68861 0.00000 350.17811 303.06237 DYNA EXTERN> -1808.50914 -3745.94522 0.00000 -2544.91743 0.00000 DYNA PRESS> 0.00000 -935.38219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1188800 2377.60000 -3784.34015 2094.78819 -5879.12834 307.01773 DYNA PROP> 20.73635 -3775.13726 2150.06310 9.20290 1403.07328 DYNA INTERN> 646.31435 920.68861 0.00000 350.17811 303.06237 DYNA EXTERN> -1808.50914 -3745.94522 0.00000 -2544.91743 0.00000 DYNA PRESS> 0.00000 -935.38219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188800 UPDECI: Nonbond update at step 1188820 UPDECI: Nonbond update at step 1188840 UPDECI: Nonbond update at step 1188860 UPDECI: Nonbond update at step 1188880 DYNA> 1188900 2377.80000 -3783.34087 2061.84751 -5845.18838 302.18986 DYNA PROP> 21.06634 -3763.83015 2118.75177 19.51071 2659.22379 DYNA INTERN> 654.23217 909.29136 0.00000 372.01438 293.37731 DYNA EXTERN> -1820.52912 -3709.18864 0.00000 -2544.38584 0.00000 DYNA PRESS> 0.00000 -1772.81586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1188900 UPDECI: Nonbond update at step 1188920 UPDECI: Nonbond update at step 1188940 UPDECI: Nonbond update at step 1188960 UPDECI: Nonbond update at step 1188980 DYNA> 1189000 2378.00000 -3782.29122 2026.15429 -5808.44550 296.95856 DYNA PROP> 21.35840 -3763.70268 2084.18963 18.58854 616.29031 DYNA INTERN> 678.81730 922.51410 0.00000 377.29559 305.75201 DYNA EXTERN> -1824.41951 -3717.21540 0.00000 -2551.18959 0.00000 DYNA PRESS> 0.00000 -410.86021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2378.00000 -3783.36957 2033.08921 -5816.45878 297.97496 AVER PROP> 21.11062 -3764.24991 2090.44792 19.11967 2039.85754 AVER INTERN> 659.81187 930.96205 0.00000 378.80577 301.41819 AVER EXTERN> -1826.70928 -3709.67195 0.00000 -2551.07543 0.00000 AVER PRESS> 0.00000 -1359.90503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2378.00000 1.17659 24.41332 25.04020 3.57808 FLUC PROP> 0.21598 0.60778 23.84291 1.09189 845.93877 FLUC INTERN> 17.70462 20.11020 0.00000 12.20683 12.12754 FLUC EXTERN> 20.46857 19.36634 0.00000 7.17065 0.00000 FLUC PRESS> 0.00000 563.95918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.79736564E-03 1.79736564E-03 E AT STEP 0 : -3765.1495 -3765.1495 CORR. COEFFICIENT : 0.85369215 0.85369215 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1189000 2378.00000 -3782.29122 2026.15429 -5808.44550 296.95856 DYNA PROP> 21.35840 -3762.57724 2084.18963 19.71398 616.29031 DYNA INTERN> 678.81730 922.51410 0.00000 377.29559 305.75201 DYNA EXTERN> -1824.41951 -3717.21540 0.00000 -2551.18959 0.00000 DYNA PRESS> 0.00000 -410.86021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189000 UPDECI: Nonbond update at step 1189020 UPDECI: Nonbond update at step 1189040 UPDECI: Nonbond update at step 1189060 UPDECI: Nonbond update at step 1189080 DYNA> 1189100 2378.20000 -3783.11813 2043.44330 -5826.56143 299.49248 DYNA PROP> 20.99779 -3764.15399 2100.53773 18.96414 2070.93543 DYNA INTERN> 648.01473 955.53894 0.00000 363.87911 306.63587 DYNA EXTERN> -1855.14205 -3674.86761 0.00000 -2570.62043 0.00000 DYNA PRESS> 0.00000 -1380.62362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189100 UPDECI: Nonbond update at step 1189120 UPDECI: Nonbond update at step 1189140 UPDECI: Nonbond update at step 1189160 UPDECI: Nonbond update at step 1189180 DYNA> 1189200 2378.40000 -3782.38973 2021.76739 -5804.15712 296.31560 DYNA PROP> 21.19275 -3763.81710 2079.25801 18.57264 2148.63639 DYNA INTERN> 677.26377 905.96647 0.00000 372.11043 303.09676 DYNA EXTERN> -1796.59174 -3694.60685 0.00000 -2571.39596 0.00000 DYNA PRESS> 0.00000 -1432.42426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1189200 2378.40000 -3782.38973 2021.76739 -5804.15712 296.31560 DYNA PROP> 21.19275 -3763.94592 2079.25801 18.44382 2148.63639 DYNA INTERN> 677.26377 905.96647 0.00000 372.11043 303.09676 DYNA EXTERN> -1796.59174 -3694.60685 0.00000 -2571.39596 0.00000 DYNA PRESS> 0.00000 -1432.42426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189200 UPDECI: Nonbond update at step 1189220 UPDECI: Nonbond update at step 1189240 UPDECI: Nonbond update at step 1189260 UPDECI: Nonbond update at step 1189280 DYNA> 1189300 2378.60000 -3781.54469 2029.38724 -5810.93193 297.43239 DYNA PROP> 21.25614 -3763.81885 2087.33897 17.72584 2431.47529 DYNA INTERN> 673.45028 960.74356 0.00000 369.94215 300.10732 DYNA EXTERN> -1830.73105 -3716.23527 0.00000 -2568.20892 0.00000 DYNA PRESS> 0.00000 -1620.98353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189300 UPDECI: Nonbond update at step 1189320 UPDECI: Nonbond update at step 1189340 UPDECI: Nonbond update at step 1189360 UPDECI: Nonbond update at step 1189380 DYNA> 1189400 2378.80000 -3783.23518 2084.56201 -5867.79719 305.51895 DYNA PROP> 20.93680 -3763.19190 2140.82887 20.04328 2045.67048 DYNA INTERN> 651.55684 899.33336 0.00000 365.74153 311.45081 DYNA EXTERN> -1828.04715 -3715.06652 0.00000 -2552.76606 0.00000 DYNA PRESS> 0.00000 -1363.78032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1189400 2378.80000 -3783.23518 2084.56201 -5867.79719 305.51895 DYNA PROP> 20.93680 -3767.03258 2140.82887 16.20260 2045.67048 DYNA INTERN> 651.55684 899.33336 0.00000 365.74153 311.45081 DYNA EXTERN> -1828.04715 -3715.06652 0.00000 -2552.76606 0.00000 DYNA PRESS> 0.00000 -1363.78032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189400 UPDECI: Nonbond update at step 1189420 UPDECI: Nonbond update at step 1189440 UPDECI: Nonbond update at step 1189460 UPDECI: Nonbond update at step 1189480 DYNA> 1189500 2379.00000 -3781.38409 2012.48694 -5793.87104 294.95544 DYNA PROP> 20.96115 -3761.78186 2069.15725 19.60223 1954.75282 DYNA INTERN> 654.21450 953.68350 0.00000 371.92814 303.31751 DYNA EXTERN> -1808.00091 -3718.80319 0.00000 -2550.21059 0.00000 DYNA PRESS> 0.00000 -1303.16854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189500 UPDECI: Nonbond update at step 1189520 UPDECI: Nonbond update at step 1189540 UPDECI: Nonbond update at step 1189560 UPDECI: Nonbond update at step 1189580 DYNA> 1189600 2379.20000 -3778.77360 2029.67284 -5808.44643 297.47425 DYNA PROP> 21.38567 -3760.91418 2087.63164 17.85941 1847.33801 DYNA INTERN> 667.12338 902.13610 0.00000 407.60600 293.20926 DYNA EXTERN> -1827.87011 -3708.80723 0.00000 -2541.84384 0.00000 DYNA PRESS> 0.00000 -1231.55867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1189600 2379.20000 -3778.77360 2029.67284 -5808.44643 297.47425 DYNA PROP> 21.38567 -3754.63997 2087.63164 24.13363 1847.33801 DYNA INTERN> 667.12338 902.13610 0.00000 407.60600 293.20926 DYNA EXTERN> -1827.87011 -3708.80723 0.00000 -2541.84384 0.00000 DYNA PRESS> 0.00000 -1231.55867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189600 UPDECI: Nonbond update at step 1189620 UPDECI: Nonbond update at step 1189640 UPDECI: Nonbond update at step 1189660 UPDECI: Nonbond update at step 1189680 DYNA> 1189700 2379.40000 -3782.19151 2078.00913 -5860.20064 304.55854 DYNA PROP> 20.95258 -3761.39065 2134.51218 20.80087 1810.34807 DYNA INTERN> 648.77194 933.21158 0.00000 362.44264 312.53733 DYNA EXTERN> -1835.26866 -3748.43073 0.00000 -2533.46474 0.00000 DYNA PRESS> 0.00000 -1206.89871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189700 UPDECI: Nonbond update at step 1189720 UPDECI: Nonbond update at step 1189740 UPDECI: Nonbond update at step 1189760 UPDECI: Nonbond update at step 1189780 DYNA> 1189800 2379.60000 -3782.11252 2008.56804 -5790.68056 294.38107 DYNA PROP> 21.13047 -3762.03532 2065.45164 20.07719 3057.60894 DYNA INTERN> 674.68738 949.84236 0.00000 386.08982 317.43574 DYNA EXTERN> -1872.65194 -3709.01109 0.00000 -2537.07283 0.00000 DYNA PRESS> 0.00000 -2038.40596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1189800 2379.60000 -3782.11252 2008.56804 -5790.68056 294.38107 DYNA PROP> 21.13047 -3760.07017 2065.45164 22.04234 3057.60894 DYNA INTERN> 674.68738 949.84236 0.00000 386.08982 317.43574 DYNA EXTERN> -1872.65194 -3709.01109 0.00000 -2537.07283 0.00000 DYNA PRESS> 0.00000 -2038.40596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189800 UPDECI: Nonbond update at step 1189820 UPDECI: Nonbond update at step 1189840 UPDECI: Nonbond update at step 1189860 UPDECI: Nonbond update at step 1189880 DYNA> 1189900 2379.80000 -3779.82475 2009.69895 -5789.52371 294.54682 DYNA PROP> 21.56396 -3762.21837 2069.11305 17.60639 1977.37213 DYNA INTERN> 674.44178 939.62081 0.00000 380.59503 309.63866 DYNA EXTERN> -1820.70451 -3741.32770 0.00000 -2531.78777 0.00000 DYNA PRESS> 0.00000 -1318.24809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1189900 UPDECI: Nonbond update at step 1189920 UPDECI: Nonbond update at step 1189940 UPDECI: Nonbond update at step 1189960 UPDECI: Nonbond update at step 1189980 DYNA> 1190000 2380.00000 -3779.75526 2009.46561 -5789.22087 294.51262 DYNA PROP> 21.31668 -3761.08470 2067.25687 18.67055 2728.70788 DYNA INTERN> 665.70752 936.38413 0.00000 382.40167 321.86234 DYNA EXTERN> -1870.27987 -3684.19933 0.00000 -2541.09732 0.00000 DYNA PRESS> 0.00000 -1819.13859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2380.00000 -3781.63217 2035.56298 -5817.19515 298.33752 AVER PROP> 21.14628 -3762.53180 2092.87186 19.10037 2145.43628 AVER INTERN> 664.09392 929.80075 0.00000 381.19994 304.48553 AVER EXTERN> -1833.50455 -3713.48041 0.00000 -2549.79033 0.00000 AVER PRESS> 0.00000 -1430.29085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2380.00000 1.54496 24.13244 24.83788 3.53691 FLUC PROP> 0.23512 1.14098 23.47127 1.19977 666.74899 FLUC INTERN> 17.94782 21.51133 0.00000 12.51114 11.50413 FLUC EXTERN> 24.29858 21.25758 0.00000 15.72927 0.00000 FLUC PRESS> 0.00000 444.49933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.29573019E-03 3.29573019E-03 E AT STEP 0 : -3764.1813 -3764.1813 CORR. COEFFICIENT : 0.83384060 0.83384060 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1190000 2380.00000 -3779.75526 2009.46561 -5789.22087 294.51262 DYNA PROP> 21.31668 -3765.60785 2067.25687 14.14740 2728.70788 DYNA INTERN> 665.70752 936.38413 0.00000 382.40167 321.86234 DYNA EXTERN> -1870.27987 -3684.19933 0.00000 -2541.09732 0.00000 DYNA PRESS> 0.00000 -1819.13859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190000 UPDECI: Nonbond update at step 1190020 UPDECI: Nonbond update at step 1190040 UPDECI: Nonbond update at step 1190060 UPDECI: Nonbond update at step 1190080 DYNA> 1190100 2380.20000 -3782.14113 2068.84266 -5850.98380 303.21508 DYNA PROP> 20.87009 -3761.62200 2124.51938 20.51913 1351.54111 DYNA INTERN> 667.34770 921.21450 0.00000 372.16796 274.73445 DYNA EXTERN> -1847.33150 -3701.70227 0.00000 -2537.41464 0.00000 DYNA PRESS> 0.00000 -901.02741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190100 UPDECI: Nonbond update at step 1190120 UPDECI: Nonbond update at step 1190140 UPDECI: Nonbond update at step 1190160 UPDECI: Nonbond update at step 1190180 DYNA> 1190200 2380.40000 -3778.53239 1996.07873 -5774.61111 292.55061 DYNA PROP> 21.52875 -3761.25601 2054.62086 17.27638 1889.49075 DYNA INTERN> 677.04890 934.70744 0.00000 368.29905 337.20941 DYNA EXTERN> -1823.82095 -3724.20835 0.00000 -2543.84661 0.00000 DYNA PRESS> 0.00000 -1259.66050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1190200 2380.40000 -3778.53239 1996.07873 -5774.61111 292.55061 DYNA PROP> 21.52875 -3751.53053 2054.62086 27.00186 1889.49075 DYNA INTERN> 677.04890 934.70744 0.00000 368.29905 337.20941 DYNA EXTERN> -1823.82095 -3724.20835 0.00000 -2543.84661 0.00000 DYNA PRESS> 0.00000 -1259.66050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190200 UPDECI: Nonbond update at step 1190220 UPDECI: Nonbond update at step 1190240 UPDECI: Nonbond update at step 1190260 UPDECI: Nonbond update at step 1190280 DYNA> 1190300 2380.60000 -3781.82961 2065.65382 -5847.48343 302.74772 DYNA PROP> 21.06548 -3761.57338 2121.49883 20.25623 3012.45110 DYNA INTERN> 658.56176 909.41290 0.00000 361.21706 318.19293 DYNA EXTERN> -1828.96880 -3709.60572 0.00000 -2556.29356 0.00000 DYNA PRESS> 0.00000 -2008.30073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190300 UPDECI: Nonbond update at step 1190320 UPDECI: Nonbond update at step 1190340 UPDECI: Nonbond update at step 1190360 UPDECI: Nonbond update at step 1190380 DYNA> 1190400 2380.80000 -3780.67392 2019.86689 -5800.54081 296.03706 DYNA PROP> 21.17177 -3761.40374 2076.91954 19.27018 1758.22178 DYNA INTERN> 683.52600 930.49159 0.00000 357.63265 315.50364 DYNA EXTERN> -1842.94595 -3688.72303 0.00000 -2556.02569 0.00000 DYNA PRESS> 0.00000 -1172.14786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1190400 2380.80000 -3780.67392 2019.86689 -5800.54081 296.03706 DYNA PROP> 21.17177 -3761.47071 2076.91954 19.20321 1758.22178 DYNA INTERN> 683.52600 930.49159 0.00000 357.63265 315.50364 DYNA EXTERN> -1842.94595 -3688.72303 0.00000 -2556.02569 0.00000 DYNA PRESS> 0.00000 -1172.14786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190400 UPDECI: Nonbond update at step 1190420 UPDECI: Nonbond update at step 1190440 UPDECI: Nonbond update at step 1190460 UPDECI: Nonbond update at step 1190480 DYNA> 1190500 2381.00000 -3781.23166 2001.08623 -5782.31790 293.28452 DYNA PROP> 21.13987 -3761.93167 2057.88667 19.29999 2924.41916 DYNA INTERN> 688.59134 917.16002 0.00000 372.06871 319.33989 DYNA EXTERN> -1847.85955 -3662.82611 0.00000 -2568.79219 0.00000 DYNA PRESS> 0.00000 -1949.61277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190500 UPDECI: Nonbond update at step 1190520 UPDECI: Nonbond update at step 1190540 UPDECI: Nonbond update at step 1190560 UPDECI: Nonbond update at step 1190580 DYNA> 1190600 2381.20000 -3781.56689 2033.32093 -5814.88783 298.00892 DYNA PROP> 21.19394 -3762.56963 2090.16248 18.99726 3457.72375 DYNA INTERN> 684.03054 902.69066 0.00000 401.89921 309.60918 DYNA EXTERN> -1827.28474 -3712.00486 0.00000 -2573.82782 0.00000 DYNA PRESS> 0.00000 -2305.14917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1190600 2381.20000 -3781.56689 2033.32093 -5814.88783 298.00892 DYNA PROP> 21.19394 -3762.57238 2090.16248 18.99451 3457.72375 DYNA INTERN> 684.03054 902.69066 0.00000 401.89921 309.60918 DYNA EXTERN> -1827.28474 -3712.00486 0.00000 -2573.82782 0.00000 DYNA PRESS> 0.00000 -2305.14917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190600 UPDECI: Nonbond update at step 1190620 UPDECI: Nonbond update at step 1190640 UPDECI: Nonbond update at step 1190660 UPDECI: Nonbond update at step 1190680 DYNA> 1190700 2381.40000 -3781.01816 2019.36571 -5800.38386 295.96361 DYNA PROP> 21.28423 -3762.56618 2076.58003 18.45198 2377.07069 DYNA INTERN> 682.01269 920.06606 0.00000 403.15546 306.12501 DYNA EXTERN> -1825.02432 -3727.12328 0.00000 -2559.59548 0.00000 DYNA PRESS> 0.00000 -1584.71380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190700 UPDECI: Nonbond update at step 1190720 UPDECI: Nonbond update at step 1190740 UPDECI: Nonbond update at step 1190760 UPDECI: Nonbond update at step 1190780 DYNA> 1190800 2381.60000 -3781.46412 2083.99315 -5865.45727 305.43558 DYNA PROP> 20.90926 -3761.25481 2140.55022 20.20930 2482.18983 DYNA INTERN> 621.77440 943.44160 0.00000 372.64432 298.25703 DYNA EXTERN> -1843.12555 -3714.15862 0.00000 -2544.29044 0.00000 DYNA PRESS> 0.00000 -1654.79322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1190800 2381.60000 -3781.46412 2083.99315 -5865.45727 305.43558 DYNA PROP> 20.90926 -3754.30804 2140.55022 27.15607 2482.18983 DYNA INTERN> 621.77440 943.44160 0.00000 372.64432 298.25703 DYNA EXTERN> -1843.12555 -3714.15862 0.00000 -2544.29044 0.00000 DYNA PRESS> 0.00000 -1654.79322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190800 UPDECI: Nonbond update at step 1190820 UPDECI: Nonbond update at step 1190840 UPDECI: Nonbond update at step 1190860 UPDECI: Nonbond update at step 1190880 DYNA> 1190900 2381.80000 -3780.75370 2037.86424 -5818.61794 298.67480 DYNA PROP> 21.10097 -3761.11220 2094.52585 19.64150 1980.19366 DYNA INTERN> 669.21920 908.13693 0.00000 371.82166 309.95093 DYNA EXTERN> -1847.14952 -3687.31541 0.00000 -2543.28173 0.00000 DYNA PRESS> 0.00000 -1320.12911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1190900 UPDECI: Nonbond update at step 1190920 UPDECI: Nonbond update at step 1190940 UPDECI: Nonbond update at step 1190960 UPDECI: Nonbond update at step 1190980 DYNA> 1191000 2382.00000 -3779.19434 2041.61412 -5820.80845 299.22439 DYNA PROP> 21.19943 -3760.47947 2099.14011 18.71486 773.17212 DYNA INTERN> 644.95101 968.57459 0.00000 369.37252 310.95010 DYNA EXTERN> -1856.56685 -3725.11138 0.00000 -2532.97845 0.00000 DYNA PRESS> 0.00000 -515.44808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2382.00000 -3780.66493 2031.42209 -5812.08702 297.73062 AVER PROP> 21.12818 -3761.61880 2088.55389 19.04613 2118.63786 AVER INTERN> 665.65569 925.61870 0.00000 377.65790 308.96518 AVER EXTERN> -1840.57321 -3697.95206 0.00000 -2551.45922 0.00000 AVER PRESS> 0.00000 -1412.42524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2382.00000 1.08967 23.52034 24.07992 3.44720 FLUC PROP> 0.19321 0.54412 22.94515 1.04030 739.68535 FLUC INTERN> 17.99188 19.14441 0.00000 13.26684 13.46522 FLUC EXTERN> 21.57144 20.37845 0.00000 12.78632 0.00000 FLUC PRESS> 0.00000 493.12357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.00071433E-05 2.00071433E-05 E AT STEP 0 : -3761.6288 -3761.6288 CORR. COEFFICIENT : 1.06144036E-02 1.06144036E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1191000 2382.00000 -3779.19434 2041.61412 -5820.80845 299.22439 DYNA PROP> 21.19943 -3758.25919 2099.14011 20.93515 773.17212 DYNA INTERN> 644.95101 968.57459 0.00000 369.37252 310.95010 DYNA EXTERN> -1856.56685 -3725.11138 0.00000 -2532.97845 0.00000 DYNA PRESS> 0.00000 -515.44808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191000 UPDECI: Nonbond update at step 1191020 UPDECI: Nonbond update at step 1191040 UPDECI: Nonbond update at step 1191060 UPDECI: Nonbond update at step 1191080 DYNA> 1191100 2382.20000 -3779.94899 2017.00939 -5796.95838 295.61826 DYNA PROP> 21.11569 -3760.64948 2074.20031 19.29951 1057.34903 DYNA INTERN> 663.33640 935.68759 0.00000 398.90974 304.08138 DYNA EXTERN> -1823.66522 -3734.20690 0.00000 -2541.10138 0.00000 DYNA PRESS> 0.00000 -704.89936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191100 UPDECI: Nonbond update at step 1191120 UPDECI: Nonbond update at step 1191140 UPDECI: Nonbond update at step 1191160 UPDECI: Nonbond update at step 1191180 DYNA> 1191200 2382.40000 -3782.37208 2059.94528 -5842.31736 301.91106 DYNA PROP> 20.83707 -3761.39846 2116.22957 20.97362 3048.63270 DYNA INTERN> 650.00540 977.63377 0.00000 371.17084 294.33498 DYNA EXTERN> -1843.35198 -3753.42687 0.00000 -2538.68350 0.00000 DYNA PRESS> 0.00000 -2032.42180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1191200 2382.40000 -3782.37208 2059.94528 -5842.31736 301.91106 DYNA PROP> 20.83707 -3770.90504 2116.22957 11.46704 3048.63270 DYNA INTERN> 650.00540 977.63377 0.00000 371.17084 294.33498 DYNA EXTERN> -1843.35198 -3753.42687 0.00000 -2538.68350 0.00000 DYNA PRESS> 0.00000 -2032.42180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191200 UPDECI: Nonbond update at step 1191220 UPDECI: Nonbond update at step 1191240 UPDECI: Nonbond update at step 1191260 UPDECI: Nonbond update at step 1191280 DYNA> 1191300 2382.60000 -3780.14345 2010.90749 -5791.05094 294.72395 DYNA PROP> 21.39919 -3761.65761 2069.57704 18.48583 1992.76093 DYNA INTERN> 689.27608 957.47892 0.00000 382.06493 300.72968 DYNA EXTERN> -1866.82497 -3700.33299 0.00000 -2553.44259 0.00000 DYNA PRESS> 0.00000 -1328.50729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191300 UPDECI: Nonbond update at step 1191320 UPDECI: Nonbond update at step 1191340 UPDECI: Nonbond update at step 1191360 UPDECI: Nonbond update at step 1191380 DYNA> 1191400 2382.80000 -3781.34723 2092.45445 -5873.80168 306.67569 DYNA PROP> 21.19435 -3761.32753 2149.69288 20.01971 2108.02987 DYNA INTERN> 664.97430 927.62526 0.00000 372.97406 309.60200 DYNA EXTERN> -1862.11089 -3741.19617 0.00000 -2545.67025 0.00000 DYNA PRESS> 0.00000 -1405.35325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1191400 2382.80000 -3781.34723 2092.45445 -5873.80168 306.67569 DYNA PROP> 21.19435 -3763.52110 2149.69288 17.82613 2108.02987 DYNA INTERN> 664.97430 927.62526 0.00000 372.97406 309.60200 DYNA EXTERN> -1862.11089 -3741.19617 0.00000 -2545.67025 0.00000 DYNA PRESS> 0.00000 -1405.35325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191400 UPDECI: Nonbond update at step 1191420 UPDECI: Nonbond update at step 1191440 UPDECI: Nonbond update at step 1191460 UPDECI: Nonbond update at step 1191480 DYNA> 1191500 2383.00000 -3780.66645 2053.28562 -5833.95207 300.93500 DYNA PROP> 21.30956 -3761.71790 2111.36883 18.94855 2665.74567 DYNA INTERN> 669.65740 935.60058 0.00000 367.90536 296.05498 DYNA EXTERN> -1836.52651 -3717.73612 0.00000 -2548.90776 0.00000 DYNA PRESS> 0.00000 -1777.16378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191500 UPDECI: Nonbond update at step 1191520 UPDECI: Nonbond update at step 1191540 UPDECI: Nonbond update at step 1191560 UPDECI: Nonbond update at step 1191580 DYNA> 1191600 2383.20000 -3779.18892 2032.32808 -5811.51700 297.86341 DYNA PROP> 21.63409 -3761.81584 2092.02638 17.37308 2904.17221 DYNA INTERN> 684.96160 929.72475 0.00000 375.64521 313.17315 DYNA EXTERN> -1873.25671 -3680.23101 0.00000 -2561.53399 0.00000 DYNA PRESS> 0.00000 -1936.11481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1191600 2383.20000 -3779.18892 2032.32808 -5811.51700 297.86341 DYNA PROP> 21.63409 -3756.41799 2092.02638 22.77094 2904.17221 DYNA INTERN> 684.96160 929.72475 0.00000 375.64521 313.17315 DYNA EXTERN> -1873.25671 -3680.23101 0.00000 -2561.53399 0.00000 DYNA PRESS> 0.00000 -1936.11481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191600 UPDECI: Nonbond update at step 1191620 UPDECI: Nonbond update at step 1191640 UPDECI: Nonbond update at step 1191660 UPDECI: Nonbond update at step 1191680 DYNA> 1191700 2383.40000 -3781.83347 2052.82618 -5834.65966 300.86766 DYNA PROP> 21.00463 -3760.95482 2109.24931 20.87866 1265.22878 DYNA INTERN> 642.03356 956.53353 0.00000 381.58636 300.21887 DYNA EXTERN> -1862.39204 -3711.07312 0.00000 -2541.56681 0.00000 DYNA PRESS> 0.00000 -843.48585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191700 UPDECI: Nonbond update at step 1191720 UPDECI: Nonbond update at step 1191740 UPDECI: Nonbond update at step 1191760 UPDECI: Nonbond update at step 1191780 DYNA> 1191800 2383.60000 -3781.09949 2059.51879 -5840.61827 301.84855 DYNA PROP> 21.22237 -3760.80100 2116.71816 20.29848 2528.90309 DYNA INTERN> 676.31748 955.98835 0.00000 364.29067 301.93735 DYNA EXTERN> -1891.07769 -3712.41547 0.00000 -2535.65897 0.00000 DYNA PRESS> 0.00000 -1685.93540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1191800 2383.60000 -3781.09949 2059.51879 -5840.61827 301.84855 DYNA PROP> 21.22237 -3758.75020 2116.71816 22.34928 2528.90309 DYNA INTERN> 676.31748 955.98835 0.00000 364.29067 301.93735 DYNA EXTERN> -1891.07769 -3712.41547 0.00000 -2535.65897 0.00000 DYNA PRESS> 0.00000 -1685.93540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191800 UPDECI: Nonbond update at step 1191820 UPDECI: Nonbond update at step 1191840 UPDECI: Nonbond update at step 1191860 UPDECI: Nonbond update at step 1191880 DYNA> 1191900 2383.80000 -3780.77353 2050.56575 -5831.33928 300.53637 DYNA PROP> 21.47550 -3761.22587 2109.23251 19.54766 1848.67123 DYNA INTERN> 672.22351 930.46078 0.00000 380.68536 305.27742 DYNA EXTERN> -1864.95538 -3711.99287 0.00000 -2543.03811 0.00000 DYNA PRESS> 0.00000 -1232.44748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1191900 UPDECI: Nonbond update at step 1191920 UPDECI: Nonbond update at step 1191940 UPDECI: Nonbond update at step 1191960 UPDECI: Nonbond update at step 1191980 DYNA> 1192000 2384.00000 -3779.55224 2010.93330 -5790.48554 294.72773 DYNA PROP> 21.59435 -3760.75593 2069.98056 18.79631 3409.40562 DYNA INTERN> 690.41829 889.11666 0.00000 399.24475 330.36827 DYNA EXTERN> -1841.02293 -3724.20935 0.00000 -2534.40124 0.00000 DYNA PRESS> 0.00000 -2272.93708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2384.00000 -3780.52056 2038.73856 -5819.25912 298.80294 AVER PROP> 21.33445 -3761.20493 2096.68754 19.31564 2104.07409 AVER INTERN> 675.27306 926.95527 0.00000 384.11802 302.62737 AVER EXTERN> -1849.51473 -3715.17507 0.00000 -2543.54304 0.00000 AVER PRESS> 0.00000 -1402.71606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2384.00000 1.05569 23.57863 24.19767 3.45575 FLUC PROP> 0.20421 0.40708 23.01183 1.06031 688.21317 FLUC INTERN> 17.40672 23.50621 0.00000 12.99838 11.74156 FLUC EXTERN> 19.19967 19.76870 0.00000 7.12829 0.00000 FLUC PRESS> 0.00000 458.80878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.14031758E-04 2.14031758E-04 E AT STEP 0 : -3761.3120 -3761.3120 CORR. COEFFICIENT : 0.15177704 0.15177704 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1192000 2384.00000 -3779.55224 2010.93330 -5790.48554 294.72773 DYNA PROP> 21.59435 -3759.01684 2069.98056 20.53540 3409.40562 DYNA INTERN> 690.41829 889.11666 0.00000 399.24475 330.36827 DYNA EXTERN> -1841.02293 -3724.20935 0.00000 -2534.40124 0.00000 DYNA PRESS> 0.00000 -2272.93708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192000 UPDECI: Nonbond update at step 1192020 UPDECI: Nonbond update at step 1192040 UPDECI: Nonbond update at step 1192060 UPDECI: Nonbond update at step 1192080 DYNA> 1192100 2384.20000 -3779.34004 2019.91372 -5799.25376 296.04393 DYNA PROP> 21.54049 -3760.72067 2078.94442 18.61937 1892.77966 DYNA INTERN> 679.82671 925.46518 0.00000 395.63718 313.79944 DYNA EXTERN> -1881.93546 -3712.01753 0.00000 -2520.02927 0.00000 DYNA PRESS> 0.00000 -1261.85311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192100 UPDECI: Nonbond update at step 1192120 UPDECI: Nonbond update at step 1192140 UPDECI: Nonbond update at step 1192160 UPDECI: Nonbond update at step 1192180 DYNA> 1192200 2384.40000 -3779.32722 1996.41282 -5775.74004 292.59957 DYNA PROP> 21.44889 -3760.37793 2054.97496 18.94929 1338.01286 DYNA INTERN> 658.62654 953.68255 0.00000 395.39283 320.93125 DYNA EXTERN> -1874.46717 -3704.68979 0.00000 -2525.21627 0.00000 DYNA PRESS> 0.00000 -892.00858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1192200 2384.40000 -3779.32722 1996.41282 -5775.74004 292.59957 DYNA PROP> 21.44889 -3757.26387 2054.97496 22.06334 1338.01286 DYNA INTERN> 658.62654 953.68255 0.00000 395.39283 320.93125 DYNA EXTERN> -1874.46717 -3704.68979 0.00000 -2525.21627 0.00000 DYNA PRESS> 0.00000 -892.00858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192200 UPDECI: Nonbond update at step 1192220 UPDECI: Nonbond update at step 1192240 UPDECI: Nonbond update at step 1192260 UPDECI: Nonbond update at step 1192280 DYNA> 1192300 2384.60000 -3780.92035 2060.58554 -5841.50590 302.00490 DYNA PROP> 21.08226 -3760.19252 2116.94160 20.72783 1341.47802 DYNA INTERN> 678.23347 934.55625 0.00000 363.00531 302.91898 DYNA EXTERN> -1848.06832 -3750.76887 0.00000 -2521.38271 0.00000 DYNA PRESS> 0.00000 -894.31868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192300 UPDECI: Nonbond update at step 1192320 UPDECI: Nonbond update at step 1192340 UPDECI: Nonbond update at step 1192360 UPDECI: Nonbond update at step 1192380 DYNA> 1192400 2384.80000 -3778.38998 2007.24535 -5785.63533 294.18722 DYNA PROP> 21.44378 -3760.42934 2065.85688 17.96064 956.02398 DYNA INTERN> 677.62873 967.72476 0.00000 365.92877 299.67855 DYNA EXTERN> -1854.43312 -3709.14201 0.00000 -2533.02102 0.00000 DYNA PRESS> 0.00000 -637.34932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1192400 2384.80000 -3778.38998 2007.24535 -5785.63533 294.18722 DYNA PROP> 21.44378 -3761.37446 2065.85688 17.01552 956.02398 DYNA INTERN> 677.62873 967.72476 0.00000 365.92877 299.67855 DYNA EXTERN> -1854.43312 -3709.14201 0.00000 -2533.02102 0.00000 DYNA PRESS> 0.00000 -637.34932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192400 UPDECI: Nonbond update at step 1192420 UPDECI: Nonbond update at step 1192440 UPDECI: Nonbond update at step 1192460 UPDECI: Nonbond update at step 1192480 DYNA> 1192500 2385.00000 -3783.07226 2084.74170 -5867.81396 305.54529 DYNA PROP> 20.73380 -3761.17493 2140.05302 21.89734 2732.64431 DYNA INTERN> 634.85266 906.26287 0.00000 394.59890 315.48906 DYNA EXTERN> -1852.64722 -3718.79473 0.00000 -2547.57550 0.00000 DYNA PRESS> 0.00000 -1821.76287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192500 UPDECI: Nonbond update at step 1192520 UPDECI: Nonbond update at step 1192540 UPDECI: Nonbond update at step 1192560 UPDECI: Nonbond update at step 1192580 DYNA> 1192600 2385.20000 -3780.38870 2044.07674 -5824.46544 299.58532 DYNA PROP> 21.03961 -3760.28637 2100.72692 20.10233 2395.70009 DYNA INTERN> 672.95818 946.23780 0.00000 370.94154 307.28592 DYNA EXTERN> -1862.18229 -3729.92691 0.00000 -2529.77969 0.00000 DYNA PRESS> 0.00000 -1597.13339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1192600 2385.20000 -3780.38870 2044.07674 -5824.46544 299.58532 DYNA PROP> 21.03961 -3764.63403 2100.72692 15.75468 2395.70009 DYNA INTERN> 672.95818 946.23780 0.00000 370.94154 307.28592 DYNA EXTERN> -1862.18229 -3729.92691 0.00000 -2529.77969 0.00000 DYNA PRESS> 0.00000 -1597.13339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192600 UPDECI: Nonbond update at step 1192620 UPDECI: Nonbond update at step 1192640 UPDECI: Nonbond update at step 1192660 UPDECI: Nonbond update at step 1192680 DYNA> 1192700 2385.40000 -3778.49828 2063.23062 -5841.72890 302.39257 DYNA PROP> 21.26257 -3760.37169 2121.00877 18.12659 2604.66169 DYNA INTERN> 688.82477 876.05565 0.00000 374.66287 308.99862 DYNA EXTERN> -1823.15134 -3737.15754 0.00000 -2529.96192 0.00000 DYNA PRESS> 0.00000 -1736.44113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192700 UPDECI: Nonbond update at step 1192720 UPDECI: Nonbond update at step 1192740 UPDECI: Nonbond update at step 1192760 UPDECI: Nonbond update at step 1192780 DYNA> 1192800 2385.60000 -3780.52165 2026.42970 -5806.95135 296.99893 DYNA PROP> 21.08514 -3761.55281 2083.62793 18.96884 1919.11746 DYNA INTERN> 644.94443 990.74060 0.00000 365.98723 295.02098 DYNA EXTERN> -1815.96042 -3726.84822 0.00000 -2560.83595 0.00000 DYNA PRESS> 0.00000 -1279.41164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1192800 2385.60000 -3780.52165 2026.42970 -5806.95135 296.99893 DYNA PROP> 21.08514 -3769.00755 2083.62793 11.51410 1919.11746 DYNA INTERN> 644.94443 990.74060 0.00000 365.98723 295.02098 DYNA EXTERN> -1815.96042 -3726.84822 0.00000 -2560.83595 0.00000 DYNA PRESS> 0.00000 -1279.41164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192800 UPDECI: Nonbond update at step 1192820 UPDECI: Nonbond update at step 1192840 UPDECI: Nonbond update at step 1192860 UPDECI: Nonbond update at step 1192880 DYNA> 1192900 2385.80000 -3779.84561 2057.97586 -5837.82147 301.62241 DYNA PROP> 21.03798 -3760.44979 2114.97951 19.39582 2088.32725 DYNA INTERN> 647.88837 940.07265 0.00000 381.63045 304.48518 DYNA EXTERN> -1833.55556 -3723.39370 0.00000 -2554.94886 0.00000 DYNA PRESS> 0.00000 -1392.21817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1192900 UPDECI: Nonbond update at step 1192920 UPDECI: Nonbond update at step 1192940 UPDECI: Nonbond update at step 1192960 UPDECI: Nonbond update at step 1192980 DYNA> 1193000 2386.00000 -3780.55140 2031.18955 -5811.74094 297.69654 DYNA PROP> 21.02139 -3761.06175 2088.27272 19.48964 2518.77402 DYNA INTERN> 665.81939 950.51639 0.00000 392.84409 309.84151 DYNA EXTERN> -1851.76470 -3714.13931 0.00000 -2564.85833 0.00000 DYNA PRESS> 0.00000 -1679.18268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2386.00000 -3779.80949 2045.55965 -5825.36915 299.80266 AVER PROP> 21.26088 -3760.57933 2103.25129 19.23016 2068.66295 AVER INTERN> 671.13762 934.06636 0.00000 377.55136 302.77538 AVER EXTERN> -1846.85912 -3727.86748 0.00000 -2536.17326 0.00000 AVER PRESS> 0.00000 -1379.10863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2386.00000 1.23734 25.28661 26.07742 3.70607 FLUC PROP> 0.25535 0.40915 24.52869 1.28996 702.32665 FLUC INTERN> 19.79088 24.48496 0.00000 13.56668 11.97934 FLUC EXTERN> 20.52038 12.78692 0.00000 14.61203 0.00000 FLUC PRESS> 0.00000 468.21777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.34932555E-04 -5.34932555E-04 E AT STEP 0 : -3760.3116 -3760.3116 CORR. COEFFICIENT : -0.37741977 -0.37741977 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1193000 2386.00000 -3780.55140 2031.18955 -5811.74094 297.69654 DYNA PROP> 21.02139 -3764.78621 2088.27272 15.76518 2518.77402 DYNA INTERN> 665.81939 950.51639 0.00000 392.84409 309.84151 DYNA EXTERN> -1851.76470 -3714.13931 0.00000 -2564.85833 0.00000 DYNA PRESS> 0.00000 -1679.18268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193000 UPDECI: Nonbond update at step 1193020 UPDECI: Nonbond update at step 1193040 UPDECI: Nonbond update at step 1193060 UPDECI: Nonbond update at step 1193080 DYNA> 1193100 2386.20000 -3780.57015 2036.85561 -5817.42576 298.52698 DYNA PROP> 21.15502 -3760.75837 2093.65207 19.81178 1384.74893 DYNA INTERN> 651.95414 928.57811 0.00000 382.87332 311.50441 DYNA EXTERN> -1829.81798 -3711.20775 0.00000 -2551.31001 0.00000 DYNA PRESS> 0.00000 -923.16595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193100 UPDECI: Nonbond update at step 1193120 UPDECI: Nonbond update at step 1193140 UPDECI: Nonbond update at step 1193160 UPDECI: Nonbond update at step 1193180 DYNA> 1193200 2386.40000 -3779.11226 2019.11072 -5798.22298 295.92624 DYNA PROP> 21.30034 -3760.53056 2076.91287 18.58170 848.20112 DYNA INTERN> 665.65843 954.22903 0.00000 368.93509 313.81046 DYNA EXTERN> -1833.38189 -3731.65733 0.00000 -2535.81677 0.00000 DYNA PRESS> 0.00000 -565.46741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1193200 2386.40000 -3779.11226 2019.11072 -5798.22298 295.92624 DYNA PROP> 21.30034 -3755.62726 2076.91287 23.48500 848.20112 DYNA INTERN> 665.65843 954.22903 0.00000 368.93509 313.81046 DYNA EXTERN> -1833.38189 -3731.65733 0.00000 -2535.81677 0.00000 DYNA PRESS> 0.00000 -565.46741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193200 UPDECI: Nonbond update at step 1193220 UPDECI: Nonbond update at step 1193240 UPDECI: Nonbond update at step 1193260 UPDECI: Nonbond update at step 1193280 DYNA> 1193300 2386.60000 -3778.82600 2063.39979 -5842.22579 302.41736 DYNA PROP> 21.19324 -3760.38242 2121.51266 18.44358 3108.98908 DYNA INTERN> 657.73360 957.79485 0.00000 365.26004 314.03694 DYNA EXTERN> -1878.74364 -3711.86027 0.00000 -2546.44731 0.00000 DYNA PRESS> 0.00000 -2072.65939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193300 UPDECI: Nonbond update at step 1193320 UPDECI: Nonbond update at step 1193340 UPDECI: Nonbond update at step 1193360 UPDECI: Nonbond update at step 1193380 DYNA> 1193400 2386.80000 -3777.76084 1998.70976 -5776.47060 292.93622 DYNA PROP> 21.60482 -3760.35712 2058.69826 17.40372 3779.02765 DYNA INTERN> 707.04390 984.00301 0.00000 391.78313 289.28996 DYNA EXTERN> -1888.05718 -3714.51512 0.00000 -2546.01830 0.00000 DYNA PRESS> 0.00000 -2519.35177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1193400 2386.80000 -3777.76084 1998.70976 -5776.47060 292.93622 DYNA PROP> 21.60482 -3760.35890 2058.69826 17.40194 3779.02765 DYNA INTERN> 707.04390 984.00301 0.00000 391.78313 289.28996 DYNA EXTERN> -1888.05718 -3714.51512 0.00000 -2546.01830 0.00000 DYNA PRESS> 0.00000 -2519.35177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193400 UPDECI: Nonbond update at step 1193420 UPDECI: Nonbond update at step 1193440 UPDECI: Nonbond update at step 1193460 UPDECI: Nonbond update at step 1193480 DYNA> 1193500 2387.00000 -3778.78408 2048.61756 -5827.40165 300.25084 DYNA PROP> 21.22442 -3758.91597 2106.47646 19.86812 1920.19142 DYNA INTERN> 640.88124 959.99199 0.00000 381.54499 299.14088 DYNA EXTERN> -1857.14437 -3709.34195 0.00000 -2542.47444 0.00000 DYNA PRESS> 0.00000 -1280.12761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193500 UPDECI: Nonbond update at step 1193520 UPDECI: Nonbond update at step 1193540 UPDECI: Nonbond update at step 1193560 UPDECI: Nonbond update at step 1193580 DYNA> 1193600 2387.20000 -3779.99609 2076.49353 -5856.48963 304.33641 DYNA PROP> 20.80595 -3758.55652 2132.92803 21.43957 1086.92879 DYNA INTERN> 624.21257 956.30621 0.00000 395.25571 284.59346 DYNA EXTERN> -1856.79462 -3720.62749 0.00000 -2539.43546 0.00000 DYNA PRESS> 0.00000 -724.61920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1193600 2387.20000 -3779.99609 2076.49353 -5856.48963 304.33641 DYNA PROP> 20.80595 -3766.47318 2132.92803 13.52291 1086.92879 DYNA INTERN> 624.21257 956.30621 0.00000 395.25571 284.59346 DYNA EXTERN> -1856.79462 -3720.62749 0.00000 -2539.43546 0.00000 DYNA PRESS> 0.00000 -724.61920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193600 UPDECI: Nonbond update at step 1193620 UPDECI: Nonbond update at step 1193640 UPDECI: Nonbond update at step 1193660 UPDECI: Nonbond update at step 1193680 DYNA> 1193700 2387.40000 -3777.90838 2046.06207 -5823.97045 299.87630 DYNA PROP> 21.37436 -3759.06546 2104.79243 18.84293 1437.96331 DYNA INTERN> 667.88783 943.04723 0.00000 390.77980 310.97576 DYNA EXTERN> -1865.26210 -3723.53586 0.00000 -2547.86312 0.00000 DYNA PRESS> 0.00000 -958.64220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193700 UPDECI: Nonbond update at step 1193720 UPDECI: Nonbond update at step 1193740 UPDECI: Nonbond update at step 1193760 UPDECI: Nonbond update at step 1193780 DYNA> 1193800 2387.60000 -3777.51786 2009.72310 -5787.24096 294.55036 DYNA PROP> 21.50948 -3759.51842 2069.34644 17.99944 642.45713 DYNA INTERN> 672.70445 951.76727 0.00000 378.55287 284.01804 DYNA EXTERN> -1808.37890 -3726.65870 0.00000 -2539.24599 0.00000 DYNA PRESS> 0.00000 -428.30475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1193800 2387.60000 -3777.51786 2009.72310 -5787.24096 294.55036 DYNA PROP> 21.50948 -3757.60406 2069.34644 19.91380 642.45713 DYNA INTERN> 672.70445 951.76727 0.00000 378.55287 284.01804 DYNA EXTERN> -1808.37890 -3726.65870 0.00000 -2539.24599 0.00000 DYNA PRESS> 0.00000 -428.30475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193800 UPDECI: Nonbond update at step 1193820 UPDECI: Nonbond update at step 1193840 UPDECI: Nonbond update at step 1193860 UPDECI: Nonbond update at step 1193880 DYNA> 1193900 2387.80000 -3778.64691 2045.36518 -5824.01209 299.77416 DYNA PROP> 21.47897 -3759.27362 2104.06075 19.37329 3319.32933 DYNA INTERN> 715.10193 906.64165 0.00000 374.36856 291.20244 DYNA EXTERN> -1840.86921 -3717.64158 0.00000 -2552.81590 0.00000 DYNA PRESS> 0.00000 -2212.88622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1193900 UPDECI: Nonbond update at step 1193920 UPDECI: Nonbond update at step 1193940 UPDECI: Nonbond update at step 1193960 UPDECI: Nonbond update at step 1193980 DYNA> 1194000 2388.00000 -3779.82219 2069.28743 -5849.10962 303.28027 DYNA PROP> 21.38730 -3759.04682 2126.85610 20.77538 1577.23966 DYNA INTERN> 680.87289 912.79211 0.00000 371.95296 290.92262 DYNA EXTERN> -1852.24384 -3718.38984 0.00000 -2535.01651 0.00000 DYNA PRESS> 0.00000 -1051.49311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2388.00000 -3779.05167 2042.10304 -5821.15470 299.29605 AVER PROP> 21.27873 -3759.70771 2100.13737 19.34396 2107.16264 AVER INTERN> 669.80484 937.99084 0.00000 380.39175 304.42641 AVER EXTERN> -1849.92397 -3718.49823 0.00000 -2545.34634 0.00000 AVER PRESS> 0.00000 -1404.77509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2388.00000 1.24594 24.26488 24.90877 3.55633 FLUC PROP> 0.21431 0.85076 23.69128 1.11546 691.75868 FLUC INTERN> 18.53691 20.85912 0.00000 12.07012 13.55061 FLUC EXTERN> 17.90765 15.69361 0.00000 8.50785 0.00000 FLUC PRESS> 0.00000 461.17246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.17799497E-03 2.17799497E-03 E AT STEP 0 : -3760.7978 -3760.7978 CORR. COEFFICIENT : 0.73902233 0.73902233 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1194000 2388.00000 -3779.82219 2069.28743 -5849.10962 303.28027 DYNA PROP> 21.38730 -3765.14859 2126.85610 14.67361 1577.23966 DYNA INTERN> 680.87289 912.79211 0.00000 371.95296 290.92262 DYNA EXTERN> -1852.24384 -3718.38984 0.00000 -2535.01651 0.00000 DYNA PRESS> 0.00000 -1051.49311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194000 UPDECI: Nonbond update at step 1194020 UPDECI: Nonbond update at step 1194040 UPDECI: Nonbond update at step 1194060 UPDECI: Nonbond update at step 1194080 DYNA> 1194100 2388.20000 -3778.06355 2039.43576 -5817.49932 298.90513 DYNA PROP> 21.35968 -3758.57542 2098.41198 19.48813 806.31422 DYNA INTERN> 680.27413 929.97985 0.00000 389.76965 292.35925 DYNA EXTERN> -1856.26043 -3732.60670 0.00000 -2521.01507 0.00000 DYNA PRESS> 0.00000 -537.54282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194100 UPDECI: Nonbond update at step 1194120 UPDECI: Nonbond update at step 1194140 UPDECI: Nonbond update at step 1194160 UPDECI: Nonbond update at step 1194180 DYNA> 1194200 2388.40000 -3778.03200 2047.89197 -5825.92398 300.14449 DYNA PROP> 21.28584 -3758.06386 2106.12085 19.96815 2750.60492 DYNA INTERN> 686.70007 956.47779 0.00000 363.34211 325.49267 DYNA EXTERN> -1894.77356 -3722.83182 0.00000 -2540.33124 0.00000 DYNA PRESS> 0.00000 -1833.73661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1194200 2388.40000 -3778.03200 2047.89197 -5825.92398 300.14449 DYNA PROP> 21.28584 -3756.58902 2106.12085 21.44298 2750.60492 DYNA INTERN> 686.70007 956.47779 0.00000 363.34211 325.49267 DYNA EXTERN> -1894.77356 -3722.83182 0.00000 -2540.33124 0.00000 DYNA PRESS> 0.00000 -1833.73661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194200 UPDECI: Nonbond update at step 1194220 UPDECI: Nonbond update at step 1194240 UPDECI: Nonbond update at step 1194260 UPDECI: Nonbond update at step 1194280 DYNA> 1194300 2388.60000 -3776.16795 2032.47128 -5808.63922 297.88440 DYNA PROP> 21.70356 -3757.73891 2092.36965 18.42904 1850.46188 DYNA INTERN> 679.23399 922.72466 0.00000 387.60374 299.15361 DYNA EXTERN> -1842.47378 -3719.37753 0.00000 -2535.50392 0.00000 DYNA PRESS> 0.00000 -1233.64125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194300 UPDECI: Nonbond update at step 1194320 UPDECI: Nonbond update at step 1194340 UPDECI: Nonbond update at step 1194360 UPDECI: Nonbond update at step 1194380 DYNA> 1194400 2388.80000 -3777.43895 2013.05601 -5790.49496 295.03884 DYNA PROP> 21.68850 -3757.74135 2072.02992 19.69760 1674.85490 DYNA INTERN> 686.99074 958.92782 0.00000 381.32970 283.34320 DYNA EXTERN> -1840.99006 -3720.29637 0.00000 -2539.79998 0.00000 DYNA PRESS> 0.00000 -1116.56993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1194400 2388.80000 -3777.43895 2013.05601 -5790.49496 295.03884 DYNA PROP> 21.68850 -3761.80412 2072.02992 15.63483 1674.85490 DYNA INTERN> 686.99074 958.92782 0.00000 381.32970 283.34320 DYNA EXTERN> -1840.99006 -3720.29637 0.00000 -2539.79998 0.00000 DYNA PRESS> 0.00000 -1116.56993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194400 UPDECI: Nonbond update at step 1194420 UPDECI: Nonbond update at step 1194440 UPDECI: Nonbond update at step 1194460 UPDECI: Nonbond update at step 1194480 DYNA> 1194500 2389.00000 -3779.83591 2067.97140 -5847.80731 303.08739 DYNA PROP> 21.23149 -3758.48331 2125.99188 21.35260 3007.03417 DYNA INTERN> 686.13589 940.89006 0.00000 364.29975 297.48935 DYNA EXTERN> -1872.12813 -3707.21341 0.00000 -2557.28081 0.00000 DYNA PRESS> 0.00000 -2004.68945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194500 UPDECI: Nonbond update at step 1194520 UPDECI: Nonbond update at step 1194540 UPDECI: Nonbond update at step 1194560 UPDECI: Nonbond update at step 1194580 DYNA> 1194600 2389.20000 -3777.90170 2016.98288 -5794.88458 295.61437 DYNA PROP> 21.89243 -3759.27876 2078.00135 18.62294 2955.03422 DYNA INTERN> 704.12228 925.19417 0.00000 359.54319 310.59567 DYNA EXTERN> -1837.15315 -3698.87288 0.00000 -2558.31385 0.00000 DYNA PRESS> 0.00000 -1970.02281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1194600 2389.20000 -3777.90170 2016.98288 -5794.88458 295.61437 DYNA PROP> 21.89243 -3757.06089 2078.00135 20.84081 2955.03422 DYNA INTERN> 704.12228 925.19417 0.00000 359.54319 310.59567 DYNA EXTERN> -1837.15315 -3698.87288 0.00000 -2558.31385 0.00000 DYNA PRESS> 0.00000 -1970.02281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194600 UPDECI: Nonbond update at step 1194620 UPDECI: Nonbond update at step 1194640 UPDECI: Nonbond update at step 1194660 UPDECI: Nonbond update at step 1194680 DYNA> 1194700 2389.40000 -3779.04106 2048.80593 -5827.84700 300.27845 DYNA PROP> 21.60652 -3759.54377 2108.81054 19.49729 2184.19552 DYNA INTERN> 685.35952 922.27433 0.00000 352.43342 304.44899 DYNA EXTERN> -1840.63716 -3700.29863 0.00000 -2551.42748 0.00000 DYNA PRESS> 0.00000 -1456.13035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194700 UPDECI: Nonbond update at step 1194720 UPDECI: Nonbond update at step 1194740 UPDECI: Nonbond update at step 1194760 UPDECI: Nonbond update at step 1194780 DYNA> 1194800 2389.60000 -3781.65618 2058.54115 -5840.19733 301.70527 DYNA PROP> 21.21373 -3759.62715 2116.36482 22.02904 1728.07021 DYNA INTERN> 680.85636 885.65649 0.00000 363.25876 304.55939 DYNA EXTERN> -1819.80906 -3702.86009 0.00000 -2551.85918 0.00000 DYNA PRESS> 0.00000 -1152.04681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1194800 2389.60000 -3781.65618 2058.54115 -5840.19733 301.70527 DYNA PROP> 21.21373 -3765.45368 2116.36482 16.20251 1728.07021 DYNA INTERN> 680.85636 885.65649 0.00000 363.25876 304.55939 DYNA EXTERN> -1819.80906 -3702.86009 0.00000 -2551.85918 0.00000 DYNA PRESS> 0.00000 -1152.04681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194800 UPDECI: Nonbond update at step 1194820 UPDECI: Nonbond update at step 1194840 UPDECI: Nonbond update at step 1194860 UPDECI: Nonbond update at step 1194880 DYNA> 1194900 2389.80000 -3777.14237 1998.06455 -5775.20691 292.84165 DYNA PROP> 21.87907 -3759.17213 2059.66790 17.97024 1484.19419 DYNA INTERN> 695.36214 951.95241 0.00000 362.48987 309.71810 DYNA EXTERN> -1827.65743 -3715.10286 0.00000 -2551.96914 0.00000 DYNA PRESS> 0.00000 -989.46280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1194900 UPDECI: Nonbond update at step 1194920 UPDECI: Nonbond update at step 1194940 UPDECI: Nonbond update at step 1194960 UPDECI: Nonbond update at step 1194980 DYNA> 1195000 2390.00000 -3779.25629 2065.29582 -5844.55211 302.69525 DYNA PROP> 21.49588 -3758.65412 2125.02529 20.60217 1783.78791 DYNA INTERN> 677.35001 928.13800 0.00000 355.11757 303.13528 DYNA EXTERN> -1842.03044 -3730.42612 0.00000 -2535.83641 0.00000 DYNA PRESS> 0.00000 -1189.19194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2390.00000 -3778.44334 2036.64278 -5815.08612 298.49578 AVER PROP> 21.51748 -3758.66439 2095.97893 19.77895 2075.94952 AVER INTERN> 681.99293 931.09217 0.00000 370.42114 303.33364 AVER EXTERN> -1851.69620 -3706.61879 0.00000 -2543.61100 0.00000 AVER PRESS> 0.00000 -1383.96635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2390.00000 1.21646 23.16234 23.62608 3.39473 FLUC PROP> 0.19468 0.68579 22.55845 1.01035 753.35644 FLUC INTERN> 17.45407 20.15728 0.00000 13.78223 12.73282 FLUC EXTERN> 20.12291 14.45468 0.00000 10.67618 0.00000 FLUC PRESS> 0.00000 502.23763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.44534026E-03 -1.44534026E-03 E AT STEP 0 : -3757.9410 -3757.9410 CORR. COEFFICIENT : -0.60840268 -0.60840268 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1195000 2390.00000 -3779.25629 2065.29582 -5844.55211 302.69525 DYNA PROP> 21.49588 -3760.44845 2125.02529 18.80784 1783.78791 DYNA INTERN> 677.35001 928.13800 0.00000 355.11757 303.13528 DYNA EXTERN> -1842.03044 -3730.42612 0.00000 -2535.83641 0.00000 DYNA PRESS> 0.00000 -1189.19194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195000 UPDECI: Nonbond update at step 1195020 UPDECI: Nonbond update at step 1195040 UPDECI: Nonbond update at step 1195060 UPDECI: Nonbond update at step 1195080 DYNA> 1195100 2390.20000 -3780.36124 2083.05733 -5863.41858 305.29842 DYNA PROP> 21.37176 -3758.72894 2142.48427 21.63230 3845.73800 DYNA INTERN> 672.05180 947.31016 0.00000 352.63292 292.34754 DYNA EXTERN> -1853.13643 -3732.67430 0.00000 -2541.95026 0.00000 DYNA PRESS> 0.00000 -2563.82533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195100 UPDECI: Nonbond update at step 1195120 UPDECI: Nonbond update at step 1195140 UPDECI: Nonbond update at step 1195160 UPDECI: Nonbond update at step 1195180 DYNA> 1195200 2390.40000 -3778.09971 1995.16741 -5773.26712 292.41704 DYNA PROP> 21.92069 -3758.81119 2057.17615 19.28853 3132.61645 DYNA INTERN> 687.42893 949.21978 0.00000 382.73995 300.90809 DYNA EXTERN> -1870.39207 -3666.74530 0.00000 -2556.42651 0.00000 DYNA PRESS> 0.00000 -2088.41097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1195200 2390.40000 -3778.09971 1995.16741 -5773.26712 292.41704 DYNA PROP> 21.92069 -3755.22644 2057.17615 22.87328 3132.61645 DYNA INTERN> 687.42893 949.21978 0.00000 382.73995 300.90809 DYNA EXTERN> -1870.39207 -3666.74530 0.00000 -2556.42651 0.00000 DYNA PRESS> 0.00000 -2088.41097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195200 UPDECI: Nonbond update at step 1195220 UPDECI: Nonbond update at step 1195240 UPDECI: Nonbond update at step 1195260 UPDECI: Nonbond update at step 1195280 DYNA> 1195300 2390.60000 -3780.45493 2075.41504 -5855.86997 304.17835 DYNA PROP> 21.46296 -3758.26857 2134.82996 22.18637 230.16633 DYNA INTERN> 641.42699 929.87926 0.00000 361.00137 304.50176 DYNA EXTERN> -1816.73937 -3733.63650 0.00000 -2542.30349 0.00000 DYNA PRESS> 0.00000 -153.44422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195300 UPDECI: Nonbond update at step 1195320 UPDECI: Nonbond update at step 1195340 UPDECI: Nonbond update at step 1195360 UPDECI: Nonbond update at step 1195380 DYNA> 1195400 2390.80000 -3778.76858 2021.86203 -5800.63061 296.32948 DYNA PROP> 21.75937 -3758.53498 2082.73414 20.23360 2944.08309 DYNA INTERN> 711.45610 903.67955 0.00000 369.72839 316.86056 DYNA EXTERN> -1831.52828 -3726.02902 0.00000 -2544.79790 0.00000 DYNA PRESS> 0.00000 -1962.72206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1195400 2390.80000 -3778.76858 2021.86203 -5800.63061 296.32948 DYNA PROP> 21.75937 -3765.75948 2082.73414 13.00910 2944.08309 DYNA INTERN> 711.45610 903.67955 0.00000 369.72839 316.86056 DYNA EXTERN> -1831.52828 -3726.02902 0.00000 -2544.79790 0.00000 DYNA PRESS> 0.00000 -1962.72206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195400 UPDECI: Nonbond update at step 1195420 UPDECI: Nonbond update at step 1195440 UPDECI: Nonbond update at step 1195460 UPDECI: Nonbond update at step 1195480 DYNA> 1195500 2391.00000 -3777.05553 2049.31742 -5826.37295 300.35341 DYNA PROP> 21.94033 -3757.65914 2110.43580 19.39639 2551.62073 DYNA INTERN> 686.74327 930.76550 0.00000 335.79249 305.18019 DYNA EXTERN> -1835.80403 -3696.89834 0.00000 -2552.15203 0.00000 DYNA PRESS> 0.00000 -1701.08049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195500 UPDECI: Nonbond update at step 1195520 UPDECI: Nonbond update at step 1195540 UPDECI: Nonbond update at step 1195560 UPDECI: Nonbond update at step 1195580 DYNA> 1195600 2391.20000 -3779.15081 2034.82653 -5813.97734 298.22959 DYNA PROP> 21.35897 -3757.00291 2093.83717 22.14789 2202.96607 DYNA INTERN> 655.86051 934.59106 0.00000 387.36770 316.79557 DYNA EXTERN> -1839.18300 -3726.88389 0.00000 -2542.52529 0.00000 DYNA PRESS> 0.00000 -1468.64405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1195600 2391.20000 -3779.15081 2034.82653 -5813.97734 298.22959 DYNA PROP> 21.35897 -3761.81310 2093.83717 17.33771 2202.96607 DYNA INTERN> 655.86051 934.59106 0.00000 387.36770 316.79557 DYNA EXTERN> -1839.18300 -3726.88389 0.00000 -2542.52529 0.00000 DYNA PRESS> 0.00000 -1468.64405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195600 UPDECI: Nonbond update at step 1195620 UPDECI: Nonbond update at step 1195640 UPDECI: Nonbond update at step 1195660 UPDECI: Nonbond update at step 1195680 DYNA> 1195700 2391.40000 -3775.13608 2033.83861 -5808.97468 298.08480 DYNA PROP> 21.86415 -3756.64883 2096.13396 18.48724 529.39558 DYNA INTERN> 682.75167 919.52053 0.00000 389.33895 312.41253 DYNA EXTERN> -1833.37530 -3728.79238 0.00000 -2550.83068 0.00000 DYNA PRESS> 0.00000 -352.93039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195700 UPDECI: Nonbond update at step 1195720 UPDECI: Nonbond update at step 1195740 UPDECI: Nonbond update at step 1195760 UPDECI: Nonbond update at step 1195780 DYNA> 1195800 2391.60000 -3778.12937 2100.59028 -5878.71965 307.86810 DYNA PROP> 21.44894 -3755.92577 2159.39269 22.20360 2397.40892 DYNA INTERN> 680.80524 890.17446 0.00000 381.77035 310.19583 DYNA EXTERN> -1858.48400 -3753.90984 0.00000 -2529.27169 0.00000 DYNA PRESS> 0.00000 -1598.27261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1195800 2391.60000 -3778.12937 2100.59028 -5878.71965 307.86810 DYNA PROP> 21.44894 -3763.11265 2159.39269 15.01672 2397.40892 DYNA INTERN> 680.80524 890.17446 0.00000 381.77035 310.19583 DYNA EXTERN> -1858.48400 -3753.90984 0.00000 -2529.27169 0.00000 DYNA PRESS> 0.00000 -1598.27261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195800 UPDECI: Nonbond update at step 1195820 UPDECI: Nonbond update at step 1195840 UPDECI: Nonbond update at step 1195860 UPDECI: Nonbond update at step 1195880 DYNA> 1195900 2391.80000 -3774.88049 2089.59235 -5864.47283 306.25621 DYNA PROP> 21.69961 -3755.90047 2150.50262 18.98002 2519.49824 DYNA INTERN> 670.41411 896.43691 0.00000 380.41893 304.74968 DYNA EXTERN> -1855.77097 -3733.01021 0.00000 -2527.71129 0.00000 DYNA PRESS> 0.00000 -1679.66549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1195900 UPDECI: Nonbond update at step 1195920 UPDECI: Nonbond update at step 1195940 UPDECI: Nonbond update at step 1195960 UPDECI: Nonbond update at step 1195980 DYNA> 1196000 2392.00000 -3776.38872 2025.95124 -5802.33996 296.92880 DYNA PROP> 21.46908 -3756.72497 2085.60373 19.66374 2616.66260 DYNA INTERN> 704.62668 923.69987 0.00000 388.27732 296.87038 DYNA EXTERN> -1884.61332 -3689.29784 0.00000 -2541.90305 0.00000 DYNA PRESS> 0.00000 -1744.44173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2392.00000 -3777.71665 2043.63034 -5821.34699 299.51990 AVER PROP> 21.67106 -3757.53331 2104.17853 20.18334 2118.83394 AVER INTERN> 685.76389 929.44317 0.00000 371.64386 303.42400 AVER EXTERN> -1848.92297 -3719.95229 0.00000 -2542.74665 0.00000 AVER PRESS> 0.00000 -1412.55596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2392.00000 1.61656 25.17366 25.67889 3.68952 FLUC PROP> 0.23340 1.09044 24.46772 1.22144 758.94562 FLUC INTERN> 18.01576 20.23947 0.00000 14.90227 12.14678 FLUC EXTERN> 18.64670 22.09151 0.00000 8.82544 0.00000 FLUC PRESS> 0.00000 505.96375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.53649772E-03 3.53649772E-03 E AT STEP 0 : -3759.3033 -3759.3033 CORR. COEFFICIENT : 0.93622787 0.93622787 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1196000 2392.00000 -3776.38872 2025.95124 -5802.33996 296.92880 DYNA PROP> 21.46908 -3752.97823 2085.60373 23.41049 2616.66260 DYNA INTERN> 704.62668 923.69987 0.00000 388.27732 296.87038 DYNA EXTERN> -1884.61332 -3689.29784 0.00000 -2541.90305 0.00000 DYNA PRESS> 0.00000 -1744.44173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196000 UPDECI: Nonbond update at step 1196020 UPDECI: Nonbond update at step 1196040 UPDECI: Nonbond update at step 1196060 UPDECI: Nonbond update at step 1196080 DYNA> 1196100 2392.20000 -3775.17469 2021.84016 -5797.01485 296.32627 DYNA PROP> 21.68184 -3756.90401 2082.46821 18.27068 3342.70483 DYNA INTERN> 695.40796 936.59444 0.00000 371.21791 307.38597 DYNA EXTERN> -1864.78157 -3707.00797 0.00000 -2535.83158 0.00000 DYNA PRESS> 0.00000 -2228.46989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196100 UPDECI: Nonbond update at step 1196120 UPDECI: Nonbond update at step 1196140 UPDECI: Nonbond update at step 1196160 UPDECI: Nonbond update at step 1196180 DYNA> 1196200 2392.40000 -3777.25319 2050.12500 -5827.37819 300.47177 DYNA PROP> 21.48042 -3757.18824 2109.56536 20.06495 2020.25818 DYNA INTERN> 708.58438 925.01678 0.00000 344.10763 282.74564 DYNA EXTERN> -1834.73768 -3706.75381 0.00000 -2546.34113 0.00000 DYNA PRESS> 0.00000 -1346.83879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1196200 2392.40000 -3777.25319 2050.12500 -5827.37819 300.47177 DYNA PROP> 21.48042 -3762.75564 2109.56536 14.49756 2020.25818 DYNA INTERN> 708.58438 925.01678 0.00000 344.10763 282.74564 DYNA EXTERN> -1834.73768 -3706.75381 0.00000 -2546.34113 0.00000 DYNA PRESS> 0.00000 -1346.83879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196200 UPDECI: Nonbond update at step 1196220 UPDECI: Nonbond update at step 1196240 UPDECI: Nonbond update at step 1196260 UPDECI: Nonbond update at step 1196280 DYNA> 1196300 2392.60000 -3777.20420 2012.50641 -5789.71061 294.95829 DYNA PROP> 21.48814 -3757.78130 2072.28704 19.42290 2364.53198 DYNA INTERN> 689.75594 939.84096 0.00000 399.51618 305.63409 DYNA EXTERN> -1888.98837 -3692.90316 0.00000 -2542.56625 0.00000 DYNA PRESS> 0.00000 -1576.35465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196300 UPDECI: Nonbond update at step 1196320 UPDECI: Nonbond update at step 1196340 UPDECI: Nonbond update at step 1196360 UPDECI: Nonbond update at step 1196380 DYNA> 1196400 2392.80000 -3778.15426 2059.26514 -5837.41940 301.81138 DYNA PROP> 21.31471 -3757.33815 2118.19113 20.81611 2892.69263 DYNA INTERN> 663.15177 913.12547 0.00000 384.07208 326.43699 DYNA EXTERN> -1826.72468 -3756.33645 0.00000 -2541.14459 0.00000 DYNA PRESS> 0.00000 -1928.46175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1196400 2392.80000 -3778.15426 2059.26514 -5837.41940 301.81138 DYNA PROP> 21.31471 -3755.05033 2118.19113 23.10393 2892.69263 DYNA INTERN> 663.15177 913.12547 0.00000 384.07208 326.43699 DYNA EXTERN> -1826.72468 -3756.33645 0.00000 -2541.14459 0.00000 DYNA PRESS> 0.00000 -1928.46175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196400 UPDECI: Nonbond update at step 1196420 UPDECI: Nonbond update at step 1196440 UPDECI: Nonbond update at step 1196460 UPDECI: Nonbond update at step 1196480 DYNA> 1196500 2393.00000 -3775.66759 2049.83541 -5825.50300 300.42933 DYNA PROP> 21.68106 -3757.58943 2110.88480 18.07816 1400.86346 DYNA INTERN> 686.00275 960.59809 0.00000 371.98100 281.00370 DYNA EXTERN> -1869.11206 -3715.30147 0.00000 -2540.67501 0.00000 DYNA PRESS> 0.00000 -933.90897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196500 UPDECI: Nonbond update at step 1196520 UPDECI: Nonbond update at step 1196540 UPDECI: Nonbond update at step 1196560 UPDECI: Nonbond update at step 1196580 DYNA> 1196600 2393.20000 -3776.92626 2076.45998 -5853.38624 304.33150 DYNA PROP> 21.36730 -3757.15631 2135.85860 19.76994 1598.13534 DYNA INTERN> 670.76347 931.33270 0.00000 350.04115 309.38975 DYNA EXTERN> -1869.07855 -3710.25710 0.00000 -2535.57766 0.00000 DYNA PRESS> 0.00000 -1065.42356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1196600 2393.20000 -3776.92626 2076.45998 -5853.38624 304.33150 DYNA PROP> 21.36730 -3757.20583 2135.85860 19.72043 1598.13534 DYNA INTERN> 670.76347 931.33270 0.00000 350.04115 309.38975 DYNA EXTERN> -1869.07855 -3710.25710 0.00000 -2535.57766 0.00000 DYNA PRESS> 0.00000 -1065.42356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196600 UPDECI: Nonbond update at step 1196620 UPDECI: Nonbond update at step 1196640 UPDECI: Nonbond update at step 1196660 UPDECI: Nonbond update at step 1196680 DYNA> 1196700 2393.40000 -3776.50615 2062.78326 -5839.28941 302.32700 DYNA PROP> 21.77679 -3758.00839 2123.68579 18.49776 2997.69421 DYNA INTERN> 682.60149 916.22347 0.00000 373.57682 321.98054 DYNA EXTERN> -1875.65698 -3711.48211 0.00000 -2546.53263 0.00000 DYNA PRESS> 0.00000 -1998.46281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196700 UPDECI: Nonbond update at step 1196720 UPDECI: Nonbond update at step 1196740 UPDECI: Nonbond update at step 1196760 UPDECI: Nonbond update at step 1196780 DYNA> 1196800 2393.60000 -3778.57749 2062.84432 -5841.42182 302.33595 DYNA PROP> 21.36481 -3757.95091 2121.90020 20.62659 1873.29001 DYNA INTERN> 666.85928 914.56994 0.00000 372.29952 316.06546 DYNA EXTERN> -1824.19734 -3747.16449 0.00000 -2539.85419 0.00000 DYNA PRESS> 0.00000 -1248.86001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1196800 2393.60000 -3778.57749 2062.84432 -5841.42182 302.33595 DYNA PROP> 21.36481 -3756.07095 2121.90020 22.50654 1873.29001 DYNA INTERN> 666.85928 914.56994 0.00000 372.29952 316.06546 DYNA EXTERN> -1824.19734 -3747.16449 0.00000 -2539.85419 0.00000 DYNA PRESS> 0.00000 -1248.86001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196800 UPDECI: Nonbond update at step 1196820 UPDECI: Nonbond update at step 1196840 UPDECI: Nonbond update at step 1196860 UPDECI: Nonbond update at step 1196880 DYNA> 1196900 2393.80000 -3776.14860 2027.43906 -5803.58766 297.14686 DYNA PROP> 21.98036 -3758.08444 2088.86240 18.06416 2942.99052 DYNA INTERN> 714.08066 901.38282 0.00000 374.97855 301.71310 DYNA EXTERN> -1819.74582 -3721.07636 0.00000 -2554.92062 0.00000 DYNA PRESS> 0.00000 -1961.99368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1196900 UPDECI: Nonbond update at step 1196920 UPDECI: Nonbond update at step 1196940 UPDECI: Nonbond update at step 1196960 UPDECI: Nonbond update at step 1196980 DYNA> 1197000 2394.00000 -3778.21577 2022.64630 -5800.86207 296.44442 DYNA PROP> 21.75787 -3758.27201 2083.10500 19.94376 2774.84188 DYNA INTERN> 696.50200 934.21316 0.00000 364.73994 310.68173 DYNA EXTERN> -1843.72646 -3695.32477 0.00000 -2567.94767 0.00000 DYNA PRESS> 0.00000 -1849.89459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2394.00000 -3777.34087 2044.22416 -5821.56503 299.60693 AVER PROP> 21.51005 -3757.49138 2103.77089 19.84949 2095.52245 AVER INTERN> 680.16586 926.05144 0.00000 372.06572 306.35441 AVER EXTERN> -1849.69501 -3714.10351 0.00000 -2542.40393 0.00000 AVER PRESS> 0.00000 -1397.01496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2394.00000 1.34409 25.22852 26.01563 3.69756 FLUC PROP> 0.24844 0.51786 24.48292 1.32652 808.58102 FLUC INTERN> 17.69197 22.72164 0.00000 13.76684 11.76446 FLUC EXTERN> 19.21332 17.18216 0.00000 7.82814 0.00000 FLUC PRESS> 0.00000 539.05402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.19109584E-03 -1.19109584E-03 E AT STEP 0 : -3756.8952 -3756.8952 CORR. COEFFICIENT : -0.66396795 -0.66396795 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1197000 2394.00000 -3778.21577 2022.64630 -5800.86207 296.44442 DYNA PROP> 21.75787 -3753.80687 2083.10500 24.40890 2774.84188 DYNA INTERN> 696.50200 934.21316 0.00000 364.73994 310.68173 DYNA EXTERN> -1843.72646 -3695.32477 0.00000 -2567.94767 0.00000 DYNA PRESS> 0.00000 -1849.89459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197000 UPDECI: Nonbond update at step 1197020 UPDECI: Nonbond update at step 1197040 UPDECI: Nonbond update at step 1197060 UPDECI: Nonbond update at step 1197080 DYNA> 1197100 2394.20000 -3777.57165 2020.26994 -5797.84159 296.09613 DYNA PROP> 21.89765 -3756.99163 2080.33737 20.58002 2189.82121 DYNA INTERN> 707.33081 904.36282 0.00000 371.90145 318.10859 DYNA EXTERN> -1861.56468 -3679.30760 0.00000 -2558.67298 0.00000 DYNA PRESS> 0.00000 -1459.88081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197100 UPDECI: Nonbond update at step 1197120 UPDECI: Nonbond update at step 1197140 UPDECI: Nonbond update at step 1197160 UPDECI: Nonbond update at step 1197180 DYNA> 1197200 2394.40000 -3776.98779 2063.43625 -5840.42404 302.42270 DYNA PROP> 21.65857 -3756.51681 2123.70030 20.47098 1309.07648 DYNA INTERN> 666.25288 934.22253 0.00000 366.81735 303.61319 DYNA EXTERN> -1845.95712 -3718.96694 0.00000 -2546.40592 0.00000 DYNA PRESS> 0.00000 -872.71766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1197200 2394.40000 -3776.98779 2063.43625 -5840.42404 302.42270 DYNA PROP> 21.65857 -3759.23231 2123.70030 17.75548 1309.07648 DYNA INTERN> 666.25288 934.22253 0.00000 366.81735 303.61319 DYNA EXTERN> -1845.95712 -3718.96694 0.00000 -2546.40592 0.00000 DYNA PRESS> 0.00000 -872.71766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197200 UPDECI: Nonbond update at step 1197220 UPDECI: Nonbond update at step 1197240 UPDECI: Nonbond update at step 1197260 UPDECI: Nonbond update at step 1197280 DYNA> 1197300 2394.60000 -3778.07454 2068.24158 -5846.31612 303.12699 DYNA PROP> 21.36734 -3756.05841 2126.97866 22.01613 1132.37024 DYNA INTERN> 640.51246 961.17150 0.00000 364.21641 314.37681 DYNA EXTERN> -1844.80516 -3742.64038 0.00000 -2539.14776 0.00000 DYNA PRESS> 0.00000 -754.91349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197300 UPDECI: Nonbond update at step 1197320 UPDECI: Nonbond update at step 1197340 UPDECI: Nonbond update at step 1197360 UPDECI: Nonbond update at step 1197380 DYNA> 1197400 2394.80000 -3775.07652 2015.11710 -5790.19362 295.34092 DYNA PROP> 21.76819 -3755.76640 2076.14395 19.31012 2805.23058 DYNA INTERN> 685.75540 946.15556 0.00000 371.35535 318.42976 DYNA EXTERN> -1847.28749 -3721.39548 0.00000 -2543.20673 0.00000 DYNA PRESS> 0.00000 -1870.15372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1197400 2394.80000 -3775.07652 2015.11710 -5790.19362 295.34092 DYNA PROP> 21.76819 -3752.40972 2076.14395 22.66679 2805.23058 DYNA INTERN> 685.75540 946.15556 0.00000 371.35535 318.42976 DYNA EXTERN> -1847.28749 -3721.39548 0.00000 -2543.20673 0.00000 DYNA PRESS> 0.00000 -1870.15372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197400 UPDECI: Nonbond update at step 1197420 UPDECI: Nonbond update at step 1197440 UPDECI: Nonbond update at step 1197460 UPDECI: Nonbond update at step 1197480 DYNA> 1197500 2395.00000 -3776.16509 2093.85488 -5870.01997 306.88094 DYNA PROP> 21.43406 -3755.50732 2153.28668 20.65777 1246.96076 DYNA INTERN> 652.64780 920.93899 0.00000 383.04909 288.87932 DYNA EXTERN> -1842.17670 -3735.12039 0.00000 -2538.23807 0.00000 DYNA PRESS> 0.00000 -831.30717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197500 UPDECI: Nonbond update at step 1197520 UPDECI: Nonbond update at step 1197540 UPDECI: Nonbond update at step 1197560 UPDECI: Nonbond update at step 1197580 DYNA> 1197600 2395.20000 -3776.11365 2076.97175 -5853.08540 304.40650 DYNA PROP> 21.40917 -3755.56454 2136.66071 20.54911 2814.87495 DYNA INTERN> 656.30228 956.91272 0.00000 367.74744 313.87581 DYNA EXTERN> -1869.93943 -3736.87372 0.00000 -2541.11051 0.00000 DYNA PRESS> 0.00000 -1876.58330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1197600 2395.20000 -3776.11365 2076.97175 -5853.08540 304.40650 DYNA PROP> 21.40917 -3757.70002 2136.66071 18.41363 2814.87495 DYNA INTERN> 656.30228 956.91272 0.00000 367.74744 313.87581 DYNA EXTERN> -1869.93943 -3736.87372 0.00000 -2541.11051 0.00000 DYNA PRESS> 0.00000 -1876.58330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197600 UPDECI: Nonbond update at step 1197620 UPDECI: Nonbond update at step 1197640 UPDECI: Nonbond update at step 1197660 UPDECI: Nonbond update at step 1197680 DYNA> 1197700 2395.40000 -3775.88095 2057.13364 -5833.01459 301.49898 DYNA PROP> 21.29899 -3755.83553 2116.50920 20.04542 1893.37016 DYNA INTERN> 672.34997 911.49268 0.00000 375.79953 310.50518 DYNA EXTERN> -1841.65857 -3725.85521 0.00000 -2535.64817 0.00000 DYNA PRESS> 0.00000 -1262.24677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197700 UPDECI: Nonbond update at step 1197720 UPDECI: Nonbond update at step 1197740 UPDECI: Nonbond update at step 1197760 UPDECI: Nonbond update at step 1197780 DYNA> 1197800 2395.60000 -3775.72070 2045.23369 -5820.95439 299.75489 DYNA PROP> 21.53778 -3755.32553 2104.88431 20.39517 3445.64675 DYNA INTERN> 705.24454 903.72869 0.00000 387.86832 298.24188 DYNA EXTERN> -1855.37710 -3720.08806 0.00000 -2540.57267 0.00000 DYNA PRESS> 0.00000 -2297.09784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1197800 2395.60000 -3775.72070 2045.23369 -5820.95439 299.75489 DYNA PROP> 21.53778 -3758.87969 2104.88431 16.84101 3445.64675 DYNA INTERN> 705.24454 903.72869 0.00000 387.86832 298.24188 DYNA EXTERN> -1855.37710 -3720.08806 0.00000 -2540.57267 0.00000 DYNA PRESS> 0.00000 -2297.09784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197800 UPDECI: Nonbond update at step 1197820 UPDECI: Nonbond update at step 1197840 UPDECI: Nonbond update at step 1197860 UPDECI: Nonbond update at step 1197880 DYNA> 1197900 2395.80000 -3772.17894 1980.32363 -5752.50256 290.24150 DYNA PROP> 21.79947 -3755.11819 2042.71099 17.06075 2285.39051 DYNA INTERN> 699.28500 971.33611 0.00000 377.32962 303.93237 DYNA EXTERN> -1869.28151 -3697.76187 0.00000 -2537.34228 0.00000 DYNA PRESS> 0.00000 -1523.59367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1197900 UPDECI: Nonbond update at step 1197920 UPDECI: Nonbond update at step 1197940 UPDECI: Nonbond update at step 1197960 UPDECI: Nonbond update at step 1197980 DYNA> 1198000 2396.00000 -3774.42454 2037.68371 -5812.10825 298.64834 DYNA PROP> 21.48929 -3754.79399 2097.50327 19.63054 1911.77180 DYNA INTERN> 674.31818 934.83668 0.00000 386.53681 314.50781 DYNA EXTERN> -1867.66530 -3713.54170 0.00000 -2541.10073 0.00000 DYNA PRESS> 0.00000 -1274.51454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2396.00000 -3775.91516 2043.67264 -5819.58780 299.52610 AVER PROP> 21.57993 -3755.88612 2103.77323 20.02904 2112.96585 AVER INTERN> 679.97237 934.02334 0.00000 375.13380 303.89343 AVER EXTERN> -1852.63997 -3716.90994 0.00000 -2543.06083 0.00000 AVER PRESS> 0.00000 -1408.64390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2396.00000 1.40539 25.67552 26.40458 3.76307 FLUC PROP> 0.23017 0.77934 25.02870 1.22871 800.99348 FLUC INTERN> 18.60467 21.25661 0.00000 11.88779 11.81880 FLUC EXTERN> 17.47862 20.17104 0.00000 9.09319 0.00000 FLUC PRESS> 0.00000 533.99565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.33911403E-03 2.33911403E-03 E AT STEP 0 : -3757.0569 -3757.0569 CORR. COEFFICIENT : 0.86643571 0.86643571 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1198000 2396.00000 -3774.42454 2037.68371 -5812.10825 298.64834 DYNA PROP> 21.48929 -3760.55586 2097.50327 13.86868 1911.77180 DYNA INTERN> 674.31818 934.83668 0.00000 386.53681 314.50781 DYNA EXTERN> -1867.66530 -3713.54170 0.00000 -2541.10073 0.00000 DYNA PRESS> 0.00000 -1274.51454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198000 UPDECI: Nonbond update at step 1198020 UPDECI: Nonbond update at step 1198040 UPDECI: Nonbond update at step 1198060 UPDECI: Nonbond update at step 1198080 DYNA> 1198100 2396.20000 -3772.56618 2005.18703 -5777.75321 293.88554 DYNA PROP> 21.72734 -3753.92971 2065.84041 18.63647 2634.87083 DYNA INTERN> 673.10170 964.82019 0.00000 380.45117 323.46907 DYNA EXTERN> -1875.07901 -3703.42351 0.00000 -2541.09282 0.00000 DYNA PRESS> 0.00000 -1756.58055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198100 UPDECI: Nonbond update at step 1198120 UPDECI: Nonbond update at step 1198140 UPDECI: Nonbond update at step 1198160 UPDECI: Nonbond update at step 1198180 DYNA> 1198200 2396.40000 -3775.13750 2057.37858 -5832.51608 301.53488 DYNA PROP> 21.43552 -3754.75689 2116.96729 20.38061 2596.02861 DYNA INTERN> 681.70260 918.37232 0.00000 381.31404 297.99710 DYNA EXTERN> -1872.67707 -3687.25912 0.00000 -2551.96596 0.00000 DYNA PRESS> 0.00000 -1730.68574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1198200 2396.40000 -3775.13750 2057.37858 -5832.51608 301.53488 DYNA PROP> 21.43552 -3755.41274 2116.96729 19.72476 2596.02861 DYNA INTERN> 681.70260 918.37232 0.00000 381.31404 297.99710 DYNA EXTERN> -1872.67707 -3687.25912 0.00000 -2551.96596 0.00000 DYNA PRESS> 0.00000 -1730.68574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198200 UPDECI: Nonbond update at step 1198220 UPDECI: Nonbond update at step 1198240 UPDECI: Nonbond update at step 1198260 UPDECI: Nonbond update at step 1198280 DYNA> 1198300 2396.60000 -3774.46056 2062.38383 -5836.84439 302.26846 DYNA PROP> 21.70056 -3754.30421 2122.30138 20.15636 2241.61798 DYNA INTERN> 680.80858 891.92188 0.00000 370.66509 300.74245 DYNA EXTERN> -1862.07627 -3682.64749 0.00000 -2536.25863 0.00000 DYNA PRESS> 0.00000 -1494.41199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198300 UPDECI: Nonbond update at step 1198320 UPDECI: Nonbond update at step 1198340 UPDECI: Nonbond update at step 1198360 UPDECI: Nonbond update at step 1198380 DYNA> 1198400 2396.80000 -3775.37452 2073.09276 -5848.46729 303.83799 DYNA PROP> 21.29966 -3754.01990 2131.74172 21.35463 553.72899 DYNA INTERN> 664.78642 909.98706 0.00000 374.56642 309.83113 DYNA EXTERN> -1846.63688 -3735.60648 0.00000 -2525.39495 0.00000 DYNA PRESS> 0.00000 -369.15266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1198400 2396.80000 -3775.37452 2073.09276 -5848.46729 303.83799 DYNA PROP> 21.29966 -3758.40447 2131.74172 16.97005 553.72899 DYNA INTERN> 664.78642 909.98706 0.00000 374.56642 309.83113 DYNA EXTERN> -1846.63688 -3735.60648 0.00000 -2525.39495 0.00000 DYNA PRESS> 0.00000 -369.15266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198400 UPDECI: Nonbond update at step 1198420 UPDECI: Nonbond update at step 1198440 UPDECI: Nonbond update at step 1198460 UPDECI: Nonbond update at step 1198480 DYNA> 1198500 2397.00000 -3775.01952 2065.13759 -5840.15711 302.67206 DYNA PROP> 21.47123 -3754.72712 2124.61913 20.29240 2300.67195 DYNA INTERN> 675.39098 904.33429 0.00000 361.85001 292.84471 DYNA EXTERN> -1847.56694 -3700.38743 0.00000 -2526.62273 0.00000 DYNA PRESS> 0.00000 -1533.78130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198500 UPDECI: Nonbond update at step 1198520 UPDECI: Nonbond update at step 1198540 UPDECI: Nonbond update at step 1198560 UPDECI: Nonbond update at step 1198580 DYNA> 1198600 2397.20000 -3772.10687 2007.67445 -5779.78132 294.25011 DYNA PROP> 21.98746 -3755.09142 2070.02603 17.01545 2236.55018 DYNA INTERN> 697.69300 955.09553 0.00000 355.70802 308.79581 DYNA EXTERN> -1862.43642 -3693.87812 0.00000 -2540.75915 0.00000 DYNA PRESS> 0.00000 -1491.03345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1198600 2397.20000 -3772.10687 2007.67445 -5779.78132 294.25011 DYNA PROP> 21.98746 -3757.33517 2070.02603 14.77170 2236.55018 DYNA INTERN> 697.69300 955.09553 0.00000 355.70802 308.79581 DYNA EXTERN> -1862.43642 -3693.87812 0.00000 -2540.75915 0.00000 DYNA PRESS> 0.00000 -1491.03345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198600 UPDECI: Nonbond update at step 1198620 UPDECI: Nonbond update at step 1198640 UPDECI: Nonbond update at step 1198660 UPDECI: Nonbond update at step 1198680 DYNA> 1198700 2397.40000 -3773.62789 2040.13458 -5813.76247 299.00755 DYNA PROP> 21.72808 -3754.74587 2100.75995 18.88202 2736.98921 DYNA INTERN> 715.31322 943.19954 0.00000 349.24810 299.54560 DYNA EXTERN> -1876.24020 -3713.31843 0.00000 -2531.51030 0.00000 DYNA PRESS> 0.00000 -1824.65947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198700 UPDECI: Nonbond update at step 1198720 UPDECI: Nonbond update at step 1198740 UPDECI: Nonbond update at step 1198760 UPDECI: Nonbond update at step 1198780 DYNA> 1198800 2397.60000 -3773.49687 2031.73781 -5805.23468 297.77690 DYNA PROP> 21.41225 -3753.89384 2091.50465 19.60303 1391.76996 DYNA INTERN> 686.54377 919.52311 0.00000 389.12889 304.91044 DYNA EXTERN> -1848.42326 -3722.21984 0.00000 -2534.69780 0.00000 DYNA PRESS> 0.00000 -927.84664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1198800 2397.60000 -3773.49687 2031.73781 -5805.23468 297.77690 DYNA PROP> 21.41225 -3754.52500 2091.50465 18.97187 1391.76996 DYNA INTERN> 686.54377 919.52311 0.00000 389.12889 304.91044 DYNA EXTERN> -1848.42326 -3722.21984 0.00000 -2534.69780 0.00000 DYNA PRESS> 0.00000 -927.84664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198800 UPDECI: Nonbond update at step 1198820 UPDECI: Nonbond update at step 1198840 UPDECI: Nonbond update at step 1198860 UPDECI: Nonbond update at step 1198880 DYNA> 1198900 2397.80000 -3774.51320 2041.21673 -5815.72994 299.16615 DYNA PROP> 21.32491 -3754.70884 2100.62359 19.80436 1814.86923 DYNA INTERN> 662.49826 953.96813 0.00000 363.94576 314.14602 DYNA EXTERN> -1897.87527 -3664.66545 0.00000 -2547.74739 0.00000 DYNA PRESS> 0.00000 -1209.91282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1198900 UPDECI: Nonbond update at step 1198920 UPDECI: Nonbond update at step 1198940 UPDECI: Nonbond update at step 1198960 UPDECI: Nonbond update at step 1198980 DYNA> 1199000 2398.00000 -3774.03509 2034.72511 -5808.76020 298.21472 DYNA PROP> 21.36066 -3754.77941 2094.36154 19.25568 2035.38627 DYNA INTERN> 685.39780 932.88248 0.00000 365.99581 279.08074 DYNA EXTERN> -1820.23784 -3712.90050 0.00000 -2538.97870 0.00000 DYNA PRESS> 0.00000 -1356.92418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2398.00000 -3774.35226 2049.87588 -5824.22814 300.43526 AVER PROP> 21.52290 -3754.45116 2109.56923 19.90110 2099.31107 AVER INTERN> 679.77719 926.45713 0.00000 370.52748 301.86686 AVER EXTERN> -1862.36692 -3703.14748 0.00000 -2537.34239 0.00000 AVER PRESS> 0.00000 -1399.54071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2398.00000 1.28744 24.70877 25.60495 3.62138 FLUC PROP> 0.23731 0.31026 23.91078 1.37262 694.42971 FLUC INTERN> 18.38344 21.01196 0.00000 14.24575 11.53390 FLUC EXTERN> 18.60806 18.56387 0.00000 7.00996 0.00000 FLUC PRESS> 0.00000 462.95314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.34819851E-06 -4.34819851E-06 E AT STEP 0 : -3754.4490 -3754.4490 CORR. COEFFICIENT : -4.04566049E-03 -4.04566049E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1199000 2398.00000 -3774.03509 2034.72511 -5808.76020 298.21472 DYNA PROP> 21.36066 -3750.07024 2094.36154 23.96485 2035.38627 DYNA INTERN> 685.39780 932.88248 0.00000 365.99581 279.08074 DYNA EXTERN> -1820.23784 -3712.90050 0.00000 -2538.97870 0.00000 DYNA PRESS> 0.00000 -1356.92418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199000 UPDECI: Nonbond update at step 1199020 UPDECI: Nonbond update at step 1199040 UPDECI: Nonbond update at step 1199060 UPDECI: Nonbond update at step 1199080 DYNA> 1199100 2398.20000 -3775.79113 2066.15561 -5841.94674 302.82126 DYNA PROP> 21.37721 -3755.49191 2125.05367 20.29922 3670.70578 DYNA INTERN> 675.74119 930.02426 0.00000 371.61700 319.18558 DYNA EXTERN> -1869.59789 -3715.82735 0.00000 -2553.08953 0.00000 DYNA PRESS> 0.00000 -2447.13719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199100 UPDECI: Nonbond update at step 1199120 UPDECI: Nonbond update at step 1199140 UPDECI: Nonbond update at step 1199160 UPDECI: Nonbond update at step 1199180 DYNA> 1199200 2398.40000 -3775.57630 2067.94594 -5843.52224 303.08366 DYNA PROP> 21.08924 -3754.33520 2125.54808 21.24110 1740.40575 DYNA INTERN> 655.04048 946.83898 0.00000 386.84260 299.95232 DYNA EXTERN> -1859.24042 -3738.47439 0.00000 -2534.48181 0.00000 DYNA PRESS> 0.00000 -1160.27050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1199200 2398.40000 -3775.57630 2067.94594 -5843.52224 303.08366 DYNA PROP> 21.08924 -3753.25542 2125.54808 22.32088 1740.40575 DYNA INTERN> 655.04048 946.83898 0.00000 386.84260 299.95232 DYNA EXTERN> -1859.24042 -3738.47439 0.00000 -2534.48181 0.00000 DYNA PRESS> 0.00000 -1160.27050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199200 UPDECI: Nonbond update at step 1199220 UPDECI: Nonbond update at step 1199240 UPDECI: Nonbond update at step 1199260 UPDECI: Nonbond update at step 1199280 DYNA> 1199300 2398.60000 -3772.51779 2021.91924 -5794.43703 296.33786 DYNA PROP> 22.03480 -3755.18155 2083.77504 17.33624 2151.47333 DYNA INTERN> 682.44553 940.16281 0.00000 381.14358 320.60918 DYNA EXTERN> -1836.62685 -3730.67882 0.00000 -2551.49245 0.00000 DYNA PRESS> 0.00000 -1434.31555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199300 UPDECI: Nonbond update at step 1199320 UPDECI: Nonbond update at step 1199340 UPDECI: Nonbond update at step 1199360 UPDECI: Nonbond update at step 1199380 DYNA> 1199400 2398.80000 -3776.49011 2022.89023 -5799.38034 296.48017 DYNA PROP> 21.38491 -3755.28296 2081.93265 21.20715 2763.93224 DYNA INTERN> 688.12683 941.82706 0.00000 385.45107 315.25148 DYNA EXTERN> -1834.86082 -3736.34427 0.00000 -2558.83169 0.00000 DYNA PRESS> 0.00000 -1842.62149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1199400 2398.80000 -3776.49011 2022.89023 -5799.38034 296.48017 DYNA PROP> 21.38491 -3751.95767 2081.93265 24.53244 2763.93224 DYNA INTERN> 688.12683 941.82706 0.00000 385.45107 315.25148 DYNA EXTERN> -1834.86082 -3736.34427 0.00000 -2558.83169 0.00000 DYNA PRESS> 0.00000 -1842.62149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199400 UPDECI: Nonbond update at step 1199420 UPDECI: Nonbond update at step 1199440 UPDECI: Nonbond update at step 1199460 UPDECI: Nonbond update at step 1199480 DYNA> 1199500 2399.00000 -3774.39968 1983.18411 -5757.58379 290.66074 DYNA PROP> 21.89832 -3755.90891 2044.85101 18.49077 1490.29239 DYNA INTERN> 716.47621 946.02688 0.00000 382.37954 302.73649 DYNA EXTERN> -1823.69159 -3712.94800 0.00000 -2568.56332 0.00000 DYNA PRESS> 0.00000 -993.52826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199500 UPDECI: Nonbond update at step 1199520 UPDECI: Nonbond update at step 1199540 UPDECI: Nonbond update at step 1199560 UPDECI: Nonbond update at step 1199580 DYNA> 1199600 2399.20000 -3776.58923 2031.16717 -5807.75640 297.69326 DYNA PROP> 21.22486 -3755.97443 2090.49233 20.61480 1907.55941 DYNA INTERN> 670.49411 948.98474 0.00000 369.07093 288.79956 DYNA EXTERN> -1825.25828 -3682.23926 0.00000 -2577.60819 0.00000 DYNA PRESS> 0.00000 -1271.70627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1199600 2399.20000 -3776.58923 2031.16717 -5807.75640 297.69326 DYNA PROP> 21.22486 -3754.67347 2090.49233 21.91576 1907.55941 DYNA INTERN> 670.49411 948.98474 0.00000 369.07093 288.79956 DYNA EXTERN> -1825.25828 -3682.23926 0.00000 -2577.60819 0.00000 DYNA PRESS> 0.00000 -1271.70627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199600 UPDECI: Nonbond update at step 1199620 UPDECI: Nonbond update at step 1199640 UPDECI: Nonbond update at step 1199660 UPDECI: Nonbond update at step 1199680 DYNA> 1199700 2399.40000 -3774.80289 2034.41864 -5809.22153 298.16981 DYNA PROP> 21.42316 -3755.45773 2094.65968 19.34516 1875.84471 DYNA INTERN> 659.89902 941.27680 0.00000 359.68518 304.77627 DYNA EXTERN> -1814.85132 -3673.95633 0.00000 -2586.05114 0.00000 DYNA PRESS> 0.00000 -1250.56314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199700 UPDECI: Nonbond update at step 1199720 UPDECI: Nonbond update at step 1199740 UPDECI: Nonbond update at step 1199760 UPDECI: Nonbond update at step 1199780 DYNA> 1199800 2399.60000 -3772.83001 1992.05608 -5764.88609 291.96104 DYNA PROP> 21.87848 -3755.34714 2054.41366 17.48287 1826.78640 DYNA INTERN> 690.81067 947.48454 0.00000 362.59241 316.12701 DYNA EXTERN> -1796.06245 -3719.99878 0.00000 -2565.83950 0.00000 DYNA PRESS> 0.00000 -1217.85760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1199800 2399.60000 -3772.83001 1992.05608 -5764.88609 291.96104 DYNA PROP> 21.87848 -3753.53689 2054.41366 19.29312 1826.78640 DYNA INTERN> 690.81067 947.48454 0.00000 362.59241 316.12701 DYNA EXTERN> -1796.06245 -3719.99878 0.00000 -2565.83950 0.00000 DYNA PRESS> 0.00000 -1217.85760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199800 UPDECI: Nonbond update at step 1199820 UPDECI: Nonbond update at step 1199840 UPDECI: Nonbond update at step 1199860 UPDECI: Nonbond update at step 1199880 DYNA> 1199900 2399.80000 -3776.34304 2083.17984 -5859.52289 305.31638 DYNA PROP> 21.23638 -3755.61552 2141.99577 20.72752 3110.29535 DYNA INTERN> 665.94265 927.52318 0.00000 355.61154 297.89710 DYNA EXTERN> -1814.63396 -3730.31687 0.00000 -2561.54653 0.00000 DYNA PRESS> 0.00000 -2073.53023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1199900 UPDECI: Nonbond update at step 1199920 UPDECI: Nonbond update at step 1199940 UPDECI: Nonbond update at step 1199960 UPDECI: Nonbond update at step 1199980 DYNA> 1200000 2400.00000 -3774.81070 2035.87578 -5810.68648 298.38337 DYNA PROP> 21.23418 -3754.92067 2095.10336 19.89003 1750.98288 DYNA INTERN> 662.66818 950.09984 0.00000 395.89137 297.82546 DYNA EXTERN> -1832.23064 -3715.54152 0.00000 -2569.39917 0.00000 DYNA PRESS> 0.00000 -1167.32192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2400.00000 -3775.19071 2042.94895 -5818.13966 299.42003 AVER PROP> 21.44269 -3755.30265 2102.61880 19.88807 2117.23080 AVER INTERN> 672.05238 927.53256 0.00000 379.92353 306.28604 AVER EXTERN> -1830.25557 -3713.66969 0.00000 -2560.00891 0.00000 AVER PRESS> 0.00000 -1411.48720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2400.00000 1.12222 24.35649 24.82467 3.56975 FLUC PROP> 0.20480 0.47884 23.70653 1.07241 707.44102 FLUC INTERN> 18.34444 19.77214 0.00000 12.25586 12.44070 FLUC EXTERN> 19.86233 18.63405 0.00000 15.23792 0.00000 FLUC PRESS> 0.00000 471.62735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.92872158E-04 -6.92872158E-04 E AT STEP 0 : -3754.9559 -3754.9559 CORR. COEFFICIENT : -0.41771112 -0.41771112 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1200000 2400.00000 -3774.81070 2035.87578 -5810.68648 298.38337 DYNA PROP> 21.23418 -3757.81696 2095.10336 16.99374 1750.98288 DYNA INTERN> 662.66818 950.09984 0.00000 395.89137 297.82546 DYNA EXTERN> -1832.23064 -3715.54152 0.00000 -2569.39917 0.00000 DYNA PRESS> 0.00000 -1167.32192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200000 UPDECI: Nonbond update at step 1200020 UPDECI: Nonbond update at step 1200040 UPDECI: Nonbond update at step 1200060 UPDECI: Nonbond update at step 1200080 DYNA> 1200100 2400.20000 -3775.65637 2017.39316 -5793.04953 295.67451 DYNA PROP> 21.18578 -3754.71017 2076.55002 20.94620 2870.17211 DYNA INTERN> 649.15908 948.44480 0.00000 391.20555 309.17614 DYNA EXTERN> -1823.24360 -3713.08006 0.00000 -2554.71143 0.00000 DYNA PRESS> 0.00000 -1913.44807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200100 UPDECI: Nonbond update at step 1200120 UPDECI: Nonbond update at step 1200140 UPDECI: Nonbond update at step 1200160 UPDECI: Nonbond update at step 1200180 DYNA> 1200200 2400.40000 -3773.98570 2047.93652 -5821.92222 300.15102 DYNA PROP> 21.56032 -3754.98266 2108.70746 19.00305 1009.47054 DYNA INTERN> 672.79517 920.23929 0.00000 374.62920 299.57975 DYNA EXTERN> -1819.86870 -3712.27954 0.00000 -2557.01739 0.00000 DYNA PRESS> 0.00000 -672.98036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1200200 2400.40000 -3773.98570 2047.93652 -5821.92222 300.15102 DYNA PROP> 21.56032 -3753.64738 2108.70746 20.33832 1009.47054 DYNA INTERN> 672.79517 920.23929 0.00000 374.62920 299.57975 DYNA EXTERN> -1819.86870 -3712.27954 0.00000 -2557.01739 0.00000 DYNA PRESS> 0.00000 -672.98036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200200 UPDECI: Nonbond update at step 1200220 UPDECI: Nonbond update at step 1200240 UPDECI: Nonbond update at step 1200260 UPDECI: Nonbond update at step 1200280 DYNA> 1200300 2400.60000 -3773.83212 2042.45129 -5816.28340 299.34709 DYNA PROP> 21.38067 -3754.13173 2102.92051 19.70039 1242.77747 DYNA INTERN> 658.85335 956.48284 0.00000 355.35901 308.23359 DYNA EXTERN> -1815.00032 -3739.03790 0.00000 -2541.17398 0.00000 DYNA PRESS> 0.00000 -828.51832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200300 UPDECI: Nonbond update at step 1200320 UPDECI: Nonbond update at step 1200340 UPDECI: Nonbond update at step 1200360 UPDECI: Nonbond update at step 1200380 DYNA> 1200400 2400.80000 -3771.82327 2007.42518 -5779.24845 294.21357 DYNA PROP> 21.80522 -3753.28698 2068.71550 18.53629 2671.33811 DYNA INTERN> 709.95283 955.08094 0.00000 350.63740 312.61698 DYNA EXTERN> -1863.25852 -3696.85771 0.00000 -2547.42038 0.00000 DYNA PRESS> 0.00000 -1780.89207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1200400 2400.80000 -3771.82327 2007.42518 -5779.24845 294.21357 DYNA PROP> 21.80522 -3748.67698 2068.71550 23.14629 2671.33811 DYNA INTERN> 709.95283 955.08094 0.00000 350.63740 312.61698 DYNA EXTERN> -1863.25852 -3696.85771 0.00000 -2547.42038 0.00000 DYNA PRESS> 0.00000 -1780.89207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200400 UPDECI: Nonbond update at step 1200420 UPDECI: Nonbond update at step 1200440 UPDECI: Nonbond update at step 1200460 UPDECI: Nonbond update at step 1200480 DYNA> 1200500 2401.00000 -3775.53054 2066.62875 -5842.15929 302.89061 DYNA PROP> 20.95544 -3753.96927 2124.16860 21.56127 3106.26139 DYNA INTERN> 635.18854 963.16667 0.00000 372.41251 300.21005 DYNA EXTERN> -1863.24085 -3692.43562 0.00000 -2557.46059 0.00000 DYNA PRESS> 0.00000 -2070.84093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200500 UPDECI: Nonbond update at step 1200520 UPDECI: Nonbond update at step 1200540 UPDECI: Nonbond update at step 1200560 UPDECI: Nonbond update at step 1200580 DYNA> 1200600 2401.20000 -3774.08062 2039.77131 -5813.85193 298.95431 DYNA PROP> 21.38313 -3753.91622 2099.40269 20.16440 1309.08359 DYNA INTERN> 667.18136 960.38759 0.00000 386.22112 281.71503 DYNA EXTERN> -1817.76718 -3752.69679 0.00000 -2538.89307 0.00000 DYNA PRESS> 0.00000 -872.72239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1200600 2401.20000 -3774.08062 2039.77131 -5813.85193 298.95431 DYNA PROP> 21.38313 -3759.71417 2099.40269 14.36645 1309.08359 DYNA INTERN> 667.18136 960.38759 0.00000 386.22112 281.71503 DYNA EXTERN> -1817.76718 -3752.69679 0.00000 -2538.89307 0.00000 DYNA PRESS> 0.00000 -872.72239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200600 UPDECI: Nonbond update at step 1200620 UPDECI: Nonbond update at step 1200640 UPDECI: Nonbond update at step 1200660 UPDECI: Nonbond update at step 1200680 DYNA> 1200700 2401.40000 -3773.99640 2081.94376 -5855.94016 305.13521 DYNA PROP> 21.25710 -3753.71471 2141.49649 20.28169 1623.13730 DYNA INTERN> 667.24333 922.74586 0.00000 346.11156 304.47857 DYNA EXTERN> -1835.34370 -3723.02485 0.00000 -2538.15094 0.00000 DYNA PRESS> 0.00000 -1082.09153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200700 UPDECI: Nonbond update at step 1200720 UPDECI: Nonbond update at step 1200740 UPDECI: Nonbond update at step 1200760 UPDECI: Nonbond update at step 1200780 DYNA> 1200800 2401.60000 -3773.02544 2026.75767 -5799.78312 297.04699 DYNA PROP> 21.59372 -3754.41341 2087.54492 18.61203 3701.54468 DYNA INTERN> 695.58790 965.84098 0.00000 374.63692 306.26962 DYNA EXTERN> -1879.02184 -3705.80448 0.00000 -2557.29222 0.00000 DYNA PRESS> 0.00000 -2467.69645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1200800 2401.60000 -3773.02544 2026.75767 -5799.78312 297.04699 DYNA PROP> 21.59372 -3759.39943 2087.54492 13.62601 3701.54468 DYNA INTERN> 695.58790 965.84098 0.00000 374.63692 306.26962 DYNA EXTERN> -1879.02184 -3705.80448 0.00000 -2557.29222 0.00000 DYNA PRESS> 0.00000 -2467.69645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200800 UPDECI: Nonbond update at step 1200820 UPDECI: Nonbond update at step 1200840 UPDECI: Nonbond update at step 1200860 UPDECI: Nonbond update at step 1200880 DYNA> 1200900 2401.80000 -3772.83424 2057.39587 -5830.23011 301.53741 DYNA PROP> 21.61949 -3754.54687 2118.27955 18.28738 1991.50562 DYNA INTERN> 679.99079 931.40742 0.00000 383.98775 289.35150 DYNA EXTERN> -1829.53876 -3715.02136 0.00000 -2570.40745 0.00000 DYNA PRESS> 0.00000 -1327.67042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200900 UPDECI: Nonbond update at step 1200920 UPDECI: Nonbond update at step 1200940 UPDECI: Nonbond update at step 1200960 UPDECI: Nonbond update at step 1200980 DYNA> 1201000 2402.00000 -3772.55211 2027.85111 -5800.40322 297.20725 DYNA PROP> 21.80821 -3754.67998 2088.97977 17.87213 3603.17014 DYNA INTERN> 713.78466 890.23296 0.00000 389.01152 298.55433 DYNA EXTERN> -1811.83916 -3716.43598 0.00000 -2563.71156 0.00000 DYNA PRESS> 0.00000 -2402.11343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2402.00000 -3774.02416 2040.17771 -5814.20188 299.01387 AVER PROP> 21.44800 -3754.08717 2099.98731 19.93700 2049.57420 AVER INTERN> 673.38540 936.30607 0.00000 374.62989 306.52033 AVER EXTERN> -1834.43260 -3717.78872 0.00000 -2552.82225 0.00000 AVER PRESS> 0.00000 -1366.38280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2402.00000 1.23221 24.16616 24.87833 3.54186 FLUC PROP> 0.22311 0.47911 23.44234 1.25192 724.67965 FLUC INTERN> 17.56666 20.07812 0.00000 15.43003 11.01387 FLUC EXTERN> 21.59441 17.35030 0.00000 9.19598 0.00000 FLUC PRESS> 0.00000 483.11977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.19121460E-04 3.19121460E-04 E AT STEP 0 : -3754.2469 -3754.2469 CORR. COEFFICIENT : 0.19227642 0.19227642 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1201000 2402.00000 -3772.55211 2027.85111 -5800.40322 297.20725 DYNA PROP> 21.80821 -3749.35995 2088.97977 23.19216 3603.17014 DYNA INTERN> 713.78466 890.23296 0.00000 389.01152 298.55433 DYNA EXTERN> -1811.83916 -3716.43598 0.00000 -2563.71156 0.00000 DYNA PRESS> 0.00000 -2402.11343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201000 UPDECI: Nonbond update at step 1201020 UPDECI: Nonbond update at step 1201040 UPDECI: Nonbond update at step 1201060 UPDECI: Nonbond update at step 1201080 DYNA> 1201100 2402.20000 -3773.21993 2030.88196 -5804.10188 297.65146 DYNA PROP> 21.55409 -3753.56893 2091.19132 19.65100 1349.68103 DYNA INTERN> 675.23932 929.12697 0.00000 381.06755 331.72431 DYNA EXTERN> -1800.24511 -3765.99867 0.00000 -2555.01625 0.00000 DYNA PRESS> 0.00000 -899.78735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201100 UPDECI: Nonbond update at step 1201120 UPDECI: Nonbond update at step 1201140 UPDECI: Nonbond update at step 1201160 UPDECI: Nonbond update at step 1201180 DYNA> 1201200 2402.40000 -3771.46323 1990.14892 -5761.61215 291.68152 DYNA PROP> 21.77717 -3754.03077 2051.41120 17.43246 2637.04177 DYNA INTERN> 713.21301 930.48201 0.00000 382.57663 319.28175 DYNA EXTERN> -1818.93342 -3723.62235 0.00000 -2564.60979 0.00000 DYNA PRESS> 0.00000 -1758.02785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1201200 2402.40000 -3771.46323 1990.14892 -5761.61215 291.68152 DYNA PROP> 21.77717 -3757.91010 2051.41120 13.55314 2637.04177 DYNA INTERN> 713.21301 930.48201 0.00000 382.57663 319.28175 DYNA EXTERN> -1818.93342 -3723.62235 0.00000 -2564.60979 0.00000 DYNA PRESS> 0.00000 -1758.02785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201200 UPDECI: Nonbond update at step 1201220 UPDECI: Nonbond update at step 1201240 UPDECI: Nonbond update at step 1201260 UPDECI: Nonbond update at step 1201280 DYNA> 1201300 2402.60000 -3772.78567 2022.82177 -5795.60744 296.47014 DYNA PROP> 21.36355 -3754.03811 2081.94040 18.74756 1934.27455 DYNA INTERN> 691.95931 909.69570 0.00000 385.33721 293.01345 DYNA EXTERN> -1817.76501 -3689.20711 0.00000 -2568.64100 0.00000 DYNA PRESS> 0.00000 -1289.51637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201300 UPDECI: Nonbond update at step 1201320 UPDECI: Nonbond update at step 1201340 UPDECI: Nonbond update at step 1201360 UPDECI: Nonbond update at step 1201380 DYNA> 1201400 2402.80000 -3773.64524 2068.20801 -5841.85326 303.12207 DYNA PROP> 21.08609 -3754.20676 2127.28891 19.43848 2763.82648 DYNA INTERN> 654.78323 974.66095 0.00000 384.20085 278.42802 DYNA EXTERN> -1839.18228 -3723.53349 0.00000 -2571.21054 0.00000 DYNA PRESS> 0.00000 -1842.55099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1201400 2402.80000 -3773.64524 2068.20801 -5841.85326 303.12207 DYNA PROP> 21.08609 -3763.96517 2127.28891 9.68007 2763.82648 DYNA INTERN> 654.78323 974.66095 0.00000 384.20085 278.42802 DYNA EXTERN> -1839.18228 -3723.53349 0.00000 -2571.21054 0.00000 DYNA PRESS> 0.00000 -1842.55099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201400 UPDECI: Nonbond update at step 1201420 UPDECI: Nonbond update at step 1201440 UPDECI: Nonbond update at step 1201460 UPDECI: Nonbond update at step 1201480 DYNA> 1201500 2403.00000 -3771.06542 2005.18855 -5776.25397 293.88577 DYNA PROP> 21.44333 -3752.00755 2064.92038 19.05786 597.85159 DYNA INTERN> 665.08361 949.59178 0.00000 368.67709 318.84005 DYNA EXTERN> -1813.12967 -3716.38753 0.00000 -2548.92929 0.00000 DYNA PRESS> 0.00000 -398.56773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201500 UPDECI: Nonbond update at step 1201520 UPDECI: Nonbond update at step 1201540 UPDECI: Nonbond update at step 1201560 UPDECI: Nonbond update at step 1201580 DYNA> 1201600 2403.20000 -3772.34836 2089.41482 -5861.76318 306.23019 DYNA PROP> 21.22127 -3751.68881 2147.37119 20.65955 2289.31852 DYNA INTERN> 675.06437 888.64567 0.00000 372.11281 325.81360 DYNA EXTERN> -1859.94013 -3711.05771 0.00000 -2552.40178 0.00000 DYNA PRESS> 0.00000 -1526.21235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1201600 2403.20000 -3772.34836 2089.41482 -5861.76318 306.23019 DYNA PROP> 21.22127 -3759.85434 2147.37119 12.49402 2289.31852 DYNA INTERN> 675.06437 888.64567 0.00000 372.11281 325.81360 DYNA EXTERN> -1859.94013 -3711.05771 0.00000 -2552.40178 0.00000 DYNA PRESS> 0.00000 -1526.21235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201600 UPDECI: Nonbond update at step 1201620 UPDECI: Nonbond update at step 1201640 UPDECI: Nonbond update at step 1201660 UPDECI: Nonbond update at step 1201680 DYNA> 1201700 2403.40000 -3771.49263 2042.46679 -5813.95943 299.34937 DYNA PROP> 21.41000 -3752.48592 2102.41341 19.00671 2317.53230 DYNA INTERN> 674.04993 935.18353 0.00000 386.15614 294.66598 DYNA EXTERN> -1853.27028 -3708.05578 0.00000 -2542.68893 0.00000 DYNA PRESS> 0.00000 -1545.02153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201700 UPDECI: Nonbond update at step 1201720 UPDECI: Nonbond update at step 1201740 UPDECI: Nonbond update at step 1201760 UPDECI: Nonbond update at step 1201780 DYNA> 1201800 2403.60000 -3771.93208 2040.20075 -5812.13283 299.01725 DYNA PROP> 21.37710 -3751.85537 2099.33774 20.07671 2478.85996 DYNA INTERN> 684.01484 912.23026 0.00000 385.74517 301.51256 DYNA EXTERN> -1835.69263 -3715.68439 0.00000 -2544.25864 0.00000 DYNA PRESS> 0.00000 -1652.57330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1201800 2403.60000 -3771.93208 2040.20075 -5812.13283 299.01725 DYNA PROP> 21.37710 -3758.76370 2099.33774 13.16838 2478.85996 DYNA INTERN> 684.01484 912.23026 0.00000 385.74517 301.51256 DYNA EXTERN> -1835.69263 -3715.68439 0.00000 -2544.25864 0.00000 DYNA PRESS> 0.00000 -1652.57330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201800 UPDECI: Nonbond update at step 1201820 UPDECI: Nonbond update at step 1201840 UPDECI: Nonbond update at step 1201860 UPDECI: Nonbond update at step 1201880 DYNA> 1201900 2403.80000 -3768.75749 2002.67389 -5771.43137 293.51721 DYNA PROP> 21.79948 -3751.44491 2064.15890 17.31257 2032.75588 DYNA INTERN> 688.41977 966.95522 0.00000 390.24768 310.36023 DYNA EXTERN> -1872.07462 -3716.24060 0.00000 -2539.09905 0.00000 DYNA PRESS> 0.00000 -1355.17059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1201900 UPDECI: Nonbond update at step 1201920 UPDECI: Nonbond update at step 1201940 UPDECI: Nonbond update at step 1201960 UPDECI: Nonbond update at step 1201980 DYNA> 1202000 2404.00000 -3771.00052 2006.49988 -5777.50040 294.07796 DYNA PROP> 21.63489 -3751.31009 2066.54052 19.69043 1768.50609 DYNA INTERN> 704.10620 913.08795 0.00000 365.32415 316.79439 DYNA EXTERN> -1811.72921 -3737.80263 0.00000 -2527.28125 0.00000 DYNA PRESS> 0.00000 -1179.00406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2404.00000 -3772.42937 2042.37336 -5814.80273 299.33567 AVER PROP> 21.33888 -3752.68792 2101.60139 19.74145 2215.51998 AVER INTERN> 673.76639 933.06705 0.00000 382.84214 305.37669 AVER EXTERN> -1838.49044 -3717.21324 0.00000 -2554.15132 0.00000 AVER PRESS> 0.00000 -1477.01332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2404.00000 1.44215 26.56804 27.17382 3.89388 FLUC PROP> 0.21061 1.07184 25.94789 1.09994 709.94216 FLUC INTERN> 17.95313 23.88119 0.00000 10.55621 12.09883 FLUC EXTERN> 23.97216 18.12815 0.00000 10.53585 0.00000 FLUC PRESS> 0.00000 473.29477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.15166623E-03 3.15166623E-03 E AT STEP 0 : -3754.2653 -3754.2653 CORR. COEFFICIENT : 0.84882821 0.84882821 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1202000 2404.00000 -3771.00052 2006.49988 -5777.50040 294.07796 DYNA PROP> 21.63489 -3751.39548 2066.54052 19.60505 1768.50609 DYNA INTERN> 704.10620 913.08795 0.00000 365.32415 316.79439 DYNA EXTERN> -1811.72921 -3737.80263 0.00000 -2527.28125 0.00000 DYNA PRESS> 0.00000 -1179.00406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202000 UPDECI: Nonbond update at step 1202020 UPDECI: Nonbond update at step 1202040 UPDECI: Nonbond update at step 1202060 UPDECI: Nonbond update at step 1202080 DYNA> 1202100 2404.20000 -3770.60301 2056.46151 -5827.06451 301.40047 DYNA PROP> 21.55466 -3751.52787 2116.76097 19.07514 2266.86115 DYNA INTERN> 678.26160 939.91838 0.00000 379.54042 280.11720 DYNA EXTERN> -1844.13372 -3729.21914 0.00000 -2531.54925 0.00000 DYNA PRESS> 0.00000 -1511.24077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202100 UPDECI: Nonbond update at step 1202120 UPDECI: Nonbond update at step 1202140 UPDECI: Nonbond update at step 1202160 UPDECI: Nonbond update at step 1202180 DYNA> 1202200 2404.40000 -3770.44425 2033.14560 -5803.58985 297.98323 DYNA PROP> 21.46027 -3750.94643 2093.21093 19.49783 2606.88414 DYNA INTERN> 660.05955 970.95655 0.00000 351.36162 331.04765 DYNA EXTERN> -1844.64906 -3733.27440 0.00000 -2539.09176 0.00000 DYNA PRESS> 0.00000 -1737.92276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1202200 2404.40000 -3770.44425 2033.14560 -5803.58985 297.98323 DYNA PROP> 21.46027 -3751.46711 2093.21093 18.97714 2606.88414 DYNA INTERN> 660.05955 970.95655 0.00000 351.36162 331.04765 DYNA EXTERN> -1844.64906 -3733.27440 0.00000 -2539.09176 0.00000 DYNA PRESS> 0.00000 -1737.92276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202200 UPDECI: Nonbond update at step 1202220 UPDECI: Nonbond update at step 1202240 UPDECI: Nonbond update at step 1202260 UPDECI: Nonbond update at step 1202280 DYNA> 1202300 2404.60000 -3771.32986 2085.52910 -5856.85896 305.66069 DYNA PROP> 21.26581 -3750.41645 2144.22780 20.91342 1894.38635 DYNA INTERN> 663.00712 917.53537 0.00000 382.19416 295.82627 DYNA EXTERN> -1846.86177 -3740.03512 0.00000 -2528.52499 0.00000 DYNA PRESS> 0.00000 -1262.92423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202300 UPDECI: Nonbond update at step 1202320 UPDECI: Nonbond update at step 1202340 UPDECI: Nonbond update at step 1202360 UPDECI: Nonbond update at step 1202380 DYNA> 1202400 2404.80000 -3769.91708 2045.66416 -5815.58123 299.81798 DYNA PROP> 21.69107 -3750.17994 2106.25982 19.73714 1708.22719 DYNA INTERN> 686.74439 913.47395 0.00000 381.33294 284.62259 DYNA EXTERN> -1820.71001 -3730.03697 0.00000 -2531.00812 0.00000 DYNA PRESS> 0.00000 -1138.81813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1202400 2404.80000 -3769.91708 2045.66416 -5815.58123 299.81798 DYNA PROP> 21.69107 -3740.48344 2106.25982 29.43364 1708.22719 DYNA INTERN> 686.74439 913.47395 0.00000 381.33294 284.62259 DYNA EXTERN> -1820.71001 -3730.03697 0.00000 -2531.00812 0.00000 DYNA PRESS> 0.00000 -1138.81813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202400 UPDECI: Nonbond update at step 1202420 UPDECI: Nonbond update at step 1202440 UPDECI: Nonbond update at step 1202460 UPDECI: Nonbond update at step 1202480 DYNA> 1202500 2405.00000 -3769.58187 2035.49618 -5805.07805 298.32773 DYNA PROP> 21.76097 -3751.14882 2096.61494 18.43305 1830.00827 DYNA INTERN> 680.77748 934.92776 0.00000 396.32282 323.46046 DYNA EXTERN> -1856.91998 -3720.38868 0.00000 -2563.25791 0.00000 DYNA PRESS> 0.00000 -1220.00551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202500 UPDECI: Nonbond update at step 1202520 UPDECI: Nonbond update at step 1202540 UPDECI: Nonbond update at step 1202560 UPDECI: Nonbond update at step 1202580 DYNA> 1202600 2405.20000 -3772.15081 2024.01630 -5796.16712 296.64521 DYNA PROP> 21.36097 -3751.75372 2082.73883 20.39709 2510.86485 DYNA INTERN> 679.90959 933.96429 0.00000 391.02632 295.67922 DYNA EXTERN> -1821.04477 -3716.02737 0.00000 -2559.67441 0.00000 DYNA PRESS> 0.00000 -1673.90990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1202600 2405.20000 -3772.15081 2024.01630 -5796.16712 296.64521 DYNA PROP> 21.36097 -3754.20860 2082.73883 17.94221 2510.86485 DYNA INTERN> 679.90959 933.96429 0.00000 391.02632 295.67922 DYNA EXTERN> -1821.04477 -3716.02737 0.00000 -2559.67441 0.00000 DYNA PRESS> 0.00000 -1673.90990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202600 UPDECI: Nonbond update at step 1202620 UPDECI: Nonbond update at step 1202640 UPDECI: Nonbond update at step 1202660 UPDECI: Nonbond update at step 1202680 DYNA> 1202700 2405.40000 -3770.45419 2050.19337 -5820.64756 300.48179 DYNA PROP> 21.67830 -3751.89089 2110.56289 18.56330 2941.77329 DYNA INTERN> 708.07861 904.15990 0.00000 386.75474 307.61254 DYNA EXTERN> -1827.60088 -3735.60791 0.00000 -2564.04455 0.00000 DYNA PRESS> 0.00000 -1961.18220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202700 UPDECI: Nonbond update at step 1202720 UPDECI: Nonbond update at step 1202740 UPDECI: Nonbond update at step 1202760 UPDECI: Nonbond update at step 1202780 DYNA> 1202800 2405.60000 -3771.39397 2002.81483 -5774.20880 293.53787 DYNA PROP> 21.69912 -3752.22657 2062.68946 19.16740 2247.84496 DYNA INTERN> 707.28619 958.28365 0.00000 382.91132 285.10837 DYNA EXTERN> -1803.65477 -3741.74732 0.00000 -2562.39624 0.00000 DYNA PRESS> 0.00000 -1498.56331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1202800 2405.60000 -3771.39397 2002.81483 -5774.20880 293.53787 DYNA PROP> 21.69912 -3756.86001 2062.68946 14.53396 2247.84496 DYNA INTERN> 707.28619 958.28365 0.00000 382.91132 285.10837 DYNA EXTERN> -1803.65477 -3741.74732 0.00000 -2562.39624 0.00000 DYNA PRESS> 0.00000 -1498.56331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202800 UPDECI: Nonbond update at step 1202820 UPDECI: Nonbond update at step 1202840 UPDECI: Nonbond update at step 1202860 UPDECI: Nonbond update at step 1202880 DYNA> 1202900 2405.80000 -3770.74008 2052.65926 -5823.39934 300.84320 DYNA PROP> 21.59315 -3751.54840 2112.83543 19.19168 2438.18569 DYNA INTERN> 688.52593 941.47961 0.00000 369.34729 294.20340 DYNA EXTERN> -1849.19726 -3711.96437 0.00000 -2555.79395 0.00000 DYNA PRESS> 0.00000 -1625.45713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1202900 UPDECI: Nonbond update at step 1202920 UPDECI: Nonbond update at step 1202940 UPDECI: Nonbond update at step 1202960 UPDECI: Nonbond update at step 1202980 DYNA> 1203000 2406.00000 -3773.14189 2017.49832 -5790.64021 295.68992 DYNA PROP> 21.15433 -3751.13493 2075.18715 22.00696 551.82801 DYNA INTERN> 668.12160 932.39421 0.00000 361.77743 304.33017 DYNA EXTERN> -1819.46399 -3703.44870 0.00000 -2534.35093 0.00000 DYNA PRESS> 0.00000 -367.88534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2406.00000 -3771.11417 2043.33584 -5814.45001 299.47673 AVER PROP> 21.43931 -3751.25947 2102.89128 19.85470 2033.55303 AVER INTERN> 678.22637 934.89088 0.00000 381.48989 299.83341 AVER EXTERN> -1835.96831 -3726.19664 0.00000 -2546.72562 0.00000 AVER PRESS> 0.00000 -1355.70202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2406.00000 1.27174 25.28651 25.95360 3.70606 FLUC PROP> 0.23405 0.65047 24.61631 1.25645 678.84735 FLUC INTERN> 18.14693 21.65821 0.00000 12.49258 12.58439 FLUC EXTERN> 18.19943 19.69651 0.00000 13.74943 0.00000 FLUC PRESS> 0.00000 452.56490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23690277E-03 -1.23690277E-03 E AT STEP 0 : -3750.6404 -3750.6404 CORR. COEFFICIENT : -0.54893091 -0.54893091 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1203000 2406.00000 -3773.14189 2017.49832 -5790.64021 295.68992 DYNA PROP> 21.15433 -3750.13775 2075.18715 23.00414 551.82801 DYNA INTERN> 668.12160 932.39421 0.00000 361.77743 304.33017 DYNA EXTERN> -1819.46399 -3703.44870 0.00000 -2534.35093 0.00000 DYNA PRESS> 0.00000 -367.88534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203000 UPDECI: Nonbond update at step 1203020 UPDECI: Nonbond update at step 1203040 UPDECI: Nonbond update at step 1203060 UPDECI: Nonbond update at step 1203080 DYNA> 1203100 2406.20000 -3771.03132 2030.24755 -5801.27887 297.55848 DYNA PROP> 21.43426 -3751.32064 2089.87784 19.71068 2761.65163 DYNA INTERN> 686.47843 954.19817 0.00000 363.41865 302.18603 DYNA EXTERN> -1831.42684 -3728.35807 0.00000 -2547.77525 0.00000 DYNA PRESS> 0.00000 -1841.10109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203100 UPDECI: Nonbond update at step 1203120 UPDECI: Nonbond update at step 1203140 UPDECI: Nonbond update at step 1203160 UPDECI: Nonbond update at step 1203180 DYNA> 1203200 2406.40000 -3775.07329 2081.10639 -5856.17968 305.01249 DYNA PROP> 20.95203 -3752.44807 2138.32490 22.62522 2454.75777 DYNA INTERN> 662.73492 932.95091 0.00000 374.98816 283.20166 DYNA EXTERN> -1843.00324 -3710.90777 0.00000 -2556.14433 0.00000 DYNA PRESS> 0.00000 -1636.50518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1203200 2406.40000 -3775.07329 2081.10639 -5856.17968 305.01249 DYNA PROP> 20.95203 -3763.12054 2138.32490 11.95275 2454.75777 DYNA INTERN> 662.73492 932.95091 0.00000 374.98816 283.20166 DYNA EXTERN> -1843.00324 -3710.90777 0.00000 -2556.14433 0.00000 DYNA PRESS> 0.00000 -1636.50518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203200 UPDECI: Nonbond update at step 1203220 UPDECI: Nonbond update at step 1203240 UPDECI: Nonbond update at step 1203260 UPDECI: Nonbond update at step 1203280 DYNA> 1203300 2406.60000 -3772.26057 2035.18677 -5807.44734 298.28239 DYNA PROP> 21.38540 -3751.72957 2094.79225 20.53099 1733.97520 DYNA INTERN> 687.83181 983.05761 0.00000 364.58157 285.69431 DYNA EXTERN> -1843.96332 -3733.41949 0.00000 -2551.22984 0.00000 DYNA PRESS> 0.00000 -1155.98347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203300 UPDECI: Nonbond update at step 1203320 UPDECI: Nonbond update at step 1203340 UPDECI: Nonbond update at step 1203360 UPDECI: Nonbond update at step 1203380 DYNA> 1203400 2406.80000 -3774.11807 2093.89266 -5868.01073 306.88648 DYNA PROP> 21.05385 -3750.96982 2150.70321 23.14825 2215.43654 DYNA INTERN> 659.03221 934.55179 0.00000 366.37101 287.50506 DYNA EXTERN> -1844.41443 -3718.04573 0.00000 -2553.01064 0.00000 DYNA PRESS> 0.00000 -1476.95770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1203400 2406.80000 -3774.11807 2093.89266 -5868.01073 306.88648 DYNA PROP> 21.05385 -3758.92340 2150.70321 15.19467 2215.43654 DYNA INTERN> 659.03221 934.55179 0.00000 366.37101 287.50506 DYNA EXTERN> -1844.41443 -3718.04573 0.00000 -2553.01064 0.00000 DYNA PRESS> 0.00000 -1476.95770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203400 UPDECI: Nonbond update at step 1203420 UPDECI: Nonbond update at step 1203440 UPDECI: Nonbond update at step 1203460 UPDECI: Nonbond update at step 1203480 DYNA> 1203500 2407.00000 -3772.20753 2068.37505 -5840.58258 303.14655 DYNA PROP> 21.13985 -3751.07672 2126.25485 21.13081 2352.30480 DYNA INTERN> 650.95721 946.17983 0.00000 381.15046 304.12941 DYNA EXTERN> -1826.31858 -3734.87213 0.00000 -2561.80877 0.00000 DYNA PRESS> 0.00000 -1568.20320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203500 UPDECI: Nonbond update at step 1203520 UPDECI: Nonbond update at step 1203540 UPDECI: Nonbond update at step 1203560 UPDECI: Nonbond update at step 1203580 DYNA> 1203600 2407.20000 -3768.69420 2035.22241 -5803.91661 298.28761 DYNA PROP> 21.67612 -3750.74242 2096.69482 17.95177 1316.95190 DYNA INTERN> 681.13168 945.20827 0.00000 378.27320 320.89512 DYNA EXTERN> -1814.05520 -3767.91162 0.00000 -2547.45807 0.00000 DYNA PRESS> 0.00000 -877.96794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1203600 2407.20000 -3768.69420 2035.22241 -5803.91661 298.28761 DYNA PROP> 21.67612 -3747.13381 2096.69482 21.56039 1316.95190 DYNA INTERN> 681.13168 945.20827 0.00000 378.27320 320.89512 DYNA EXTERN> -1814.05520 -3767.91162 0.00000 -2547.45807 0.00000 DYNA PRESS> 0.00000 -877.96794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203600 UPDECI: Nonbond update at step 1203620 UPDECI: Nonbond update at step 1203640 UPDECI: Nonbond update at step 1203660 UPDECI: Nonbond update at step 1203680 DYNA> 1203700 2407.40000 -3770.75613 2064.66091 -5835.41704 302.60219 DYNA PROP> 21.23939 -3750.15777 2123.13886 20.59836 1779.04665 DYNA INTERN> 669.84904 907.21677 0.00000 361.57921 306.83225 DYNA EXTERN> -1809.05574 -3731.86801 0.00000 -2539.97056 0.00000 DYNA PRESS> 0.00000 -1186.03110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203700 UPDECI: Nonbond update at step 1203720 UPDECI: Nonbond update at step 1203740 UPDECI: Nonbond update at step 1203760 UPDECI: Nonbond update at step 1203780 DYNA> 1203800 2407.60000 -3770.23109 2037.87018 -5808.10127 298.67567 DYNA PROP> 21.15644 -3749.47205 2096.51651 20.75904 2168.41271 DYNA INTERN> 659.09027 941.03983 0.00000 393.02230 297.79652 DYNA EXTERN> -1828.26053 -3744.44057 0.00000 -2526.34909 0.00000 DYNA PRESS> 0.00000 -1445.60848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1203800 2407.60000 -3770.23109 2037.87018 -5808.10127 298.67567 DYNA PROP> 21.15644 -3756.87419 2096.51651 13.35690 2168.41271 DYNA INTERN> 659.09027 941.03983 0.00000 393.02230 297.79652 DYNA EXTERN> -1828.26053 -3744.44057 0.00000 -2526.34909 0.00000 DYNA PRESS> 0.00000 -1445.60848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203800 UPDECI: Nonbond update at step 1203820 UPDECI: Nonbond update at step 1203840 UPDECI: Nonbond update at step 1203860 UPDECI: Nonbond update at step 1203880 DYNA> 1203900 2407.80000 -3769.90946 2082.77054 -5852.68000 305.25639 DYNA PROP> 21.12447 -3748.92218 2141.46947 20.98728 1951.27802 DYNA INTERN> 628.17246 978.85552 0.00000 397.13684 303.68645 DYNA EXTERN> -1883.06499 -3749.80978 0.00000 -2527.65650 0.00000 DYNA PRESS> 0.00000 -1300.85201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1203900 UPDECI: Nonbond update at step 1203920 UPDECI: Nonbond update at step 1203940 UPDECI: Nonbond update at step 1203960 UPDECI: Nonbond update at step 1203980 DYNA> 1204000 2408.00000 -3770.87530 2073.65279 -5844.52808 303.92007 DYNA PROP> 21.00877 -3749.14621 2131.49168 21.72909 2423.82024 DYNA INTERN> 654.47171 910.08276 0.00000 377.29814 304.92979 DYNA EXTERN> -1840.77305 -3708.03892 0.00000 -2542.49851 0.00000 DYNA PRESS> 0.00000 -1615.88016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2408.00000 -3770.57754 2045.94538 -5816.52292 299.85920 AVER PROP> 21.37699 -3750.73338 2105.48193 19.84416 2072.90370 AVER INTERN> 677.21696 939.37714 0.00000 374.64942 302.66695 AVER EXTERN> -1835.91916 -3729.62303 0.00000 -2544.89120 0.00000 AVER PRESS> 0.00000 -1381.93580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2408.00000 1.62270 24.42145 25.10558 3.57927 FLUC PROP> 0.22931 1.08368 23.65890 1.29686 702.08487 FLUC INTERN> 18.56741 22.50189 0.00000 11.44839 11.84932 FLUC EXTERN> 19.85461 19.77048 0.00000 11.01227 0.00000 FLUC PRESS> 0.00000 468.05658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.31608761E-03 3.31608761E-03 E AT STEP 0 : -3752.3931 -3752.3931 CORR. COEFFICIENT : 0.88335322 0.88335322 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1204000 2408.00000 -3770.87530 2073.65279 -5844.52808 303.92007 DYNA PROP> 21.00877 -3749.48636 2131.49168 21.38894 2423.82024 DYNA INTERN> 654.47171 910.08276 0.00000 377.29814 304.92979 DYNA EXTERN> -1840.77305 -3708.03892 0.00000 -2542.49851 0.00000 DYNA PRESS> 0.00000 -1615.88016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204000 UPDECI: Nonbond update at step 1204020 UPDECI: Nonbond update at step 1204040 UPDECI: Nonbond update at step 1204060 UPDECI: Nonbond update at step 1204080 DYNA> 1204100 2408.20000 -3769.91149 2032.34609 -5802.25758 297.86605 DYNA PROP> 21.23321 -3749.66213 2091.51932 20.24936 2256.94436 DYNA INTERN> 669.28834 968.47438 0.00000 370.21935 282.64003 DYNA EXTERN> -1797.88763 -3745.10050 0.00000 -2549.89155 0.00000 DYNA PRESS> 0.00000 -1504.62957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204100 UPDECI: Nonbond update at step 1204120 UPDECI: Nonbond update at step 1204140 UPDECI: Nonbond update at step 1204160 UPDECI: Nonbond update at step 1204180 DYNA> 1204200 2408.40000 -3768.68353 2008.80425 -5777.48778 294.41569 DYNA PROP> 21.53793 -3750.44921 2069.61720 18.23431 1197.56732 DYNA INTERN> 691.22137 930.73924 0.00000 370.59266 326.66390 DYNA EXTERN> -1817.26712 -3732.02485 0.00000 -2547.41298 0.00000 DYNA PRESS> 0.00000 -798.37822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1204200 2408.40000 -3768.68353 2008.80425 -5777.48778 294.41569 DYNA PROP> 21.53793 -3749.31204 2069.61720 19.37149 1197.56732 DYNA INTERN> 691.22137 930.73924 0.00000 370.59266 326.66390 DYNA EXTERN> -1817.26712 -3732.02485 0.00000 -2547.41298 0.00000 DYNA PRESS> 0.00000 -798.37822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204200 UPDECI: Nonbond update at step 1204220 UPDECI: Nonbond update at step 1204240 UPDECI: Nonbond update at step 1204260 UPDECI: Nonbond update at step 1204280 DYNA> 1204300 2408.60000 -3769.89503 2044.01157 -5813.90659 299.57577 DYNA PROP> 21.21522 -3750.69444 2103.20064 19.20059 2525.44096 DYNA INTERN> 668.70957 958.87224 0.00000 359.68082 308.80097 DYNA EXTERN> -1841.15475 -3710.46373 0.00000 -2558.35171 0.00000 DYNA PRESS> 0.00000 -1683.62731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204300 UPDECI: Nonbond update at step 1204320 UPDECI: Nonbond update at step 1204340 UPDECI: Nonbond update at step 1204360 UPDECI: Nonbond update at step 1204380 DYNA> 1204400 2408.80000 -3769.36655 2060.45644 -5829.82299 301.98597 DYNA PROP> 21.11531 -3749.65253 2119.57617 19.71403 1456.72516 DYNA INTERN> 656.09724 953.16811 0.00000 377.11185 307.54357 DYNA EXTERN> -1819.62366 -3756.53840 0.00000 -2547.58170 0.00000 DYNA PRESS> 0.00000 -971.15011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1204400 2408.80000 -3769.36655 2060.45644 -5829.82299 301.98597 DYNA PROP> 21.11531 -3745.12352 2119.57617 24.24304 1456.72516 DYNA INTERN> 656.09724 953.16811 0.00000 377.11185 307.54357 DYNA EXTERN> -1819.62366 -3756.53840 0.00000 -2547.58170 0.00000 DYNA PRESS> 0.00000 -971.15011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204400 UPDECI: Nonbond update at step 1204420 UPDECI: Nonbond update at step 1204440 UPDECI: Nonbond update at step 1204460 UPDECI: Nonbond update at step 1204480 DYNA> 1204500 2409.00000 -3767.87792 2058.02825 -5825.90617 301.63009 DYNA PROP> 21.53927 -3749.69485 2118.55358 18.18307 1946.08999 DYNA INTERN> 682.53257 943.30268 0.00000 377.70498 280.03216 DYNA EXTERN> -1853.77315 -3709.04318 0.00000 -2546.66223 0.00000 DYNA PRESS> 0.00000 -1297.39333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204500 UPDECI: Nonbond update at step 1204520 UPDECI: Nonbond update at step 1204540 UPDECI: Nonbond update at step 1204560 UPDECI: Nonbond update at step 1204580 DYNA> 1204600 2409.20000 -3770.23460 2053.55006 -5823.78466 300.97376 DYNA PROP> 21.25678 -3748.71127 2111.11712 21.52333 2502.33816 DYNA INTERN> 672.86259 949.57736 0.00000 384.38009 286.42377 DYNA EXTERN> -1838.54605 -3736.21204 0.00000 -2542.27039 0.00000 DYNA PRESS> 0.00000 -1668.22544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1204600 2409.20000 -3770.23460 2053.55006 -5823.78466 300.97376 DYNA PROP> 21.25678 -3745.02372 2111.11712 25.21088 2502.33816 DYNA INTERN> 672.86259 949.57736 0.00000 384.38009 286.42377 DYNA EXTERN> -1838.54605 -3736.21204 0.00000 -2542.27039 0.00000 DYNA PRESS> 0.00000 -1668.22544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204600 UPDECI: Nonbond update at step 1204620 UPDECI: Nonbond update at step 1204640 UPDECI: Nonbond update at step 1204660 UPDECI: Nonbond update at step 1204680 DYNA> 1204700 2409.40000 -3767.45840 2007.33434 -5774.79274 294.20026 DYNA PROP> 21.90632 -3749.88349 2068.70676 17.57490 2543.80883 DYNA INTERN> 711.29929 957.74305 0.00000 390.65133 329.18901 DYNA EXTERN> -1844.20142 -3754.68904 0.00000 -2564.78497 0.00000 DYNA PRESS> 0.00000 -1695.87255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204700 UPDECI: Nonbond update at step 1204720 UPDECI: Nonbond update at step 1204740 UPDECI: Nonbond update at step 1204760 UPDECI: Nonbond update at step 1204780 DYNA> 1204800 2409.60000 -3768.69863 2017.89275 -5786.59137 295.74773 DYNA PROP> 21.23708 -3749.39407 2076.84128 19.30455 2038.15196 DYNA INTERN> 654.28841 968.14672 0.00000 368.53022 321.11027 DYNA EXTERN> -1840.71996 -3693.47499 0.00000 -2564.47205 0.00000 DYNA PRESS> 0.00000 -1358.76797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1204800 2409.60000 -3768.69863 2017.89275 -5786.59137 295.74773 DYNA PROP> 21.23708 -3754.06354 2076.84128 14.63508 2038.15196 DYNA INTERN> 654.28841 968.14672 0.00000 368.53022 321.11027 DYNA EXTERN> -1840.71996 -3693.47499 0.00000 -2564.47205 0.00000 DYNA PRESS> 0.00000 -1358.76797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204800 UPDECI: Nonbond update at step 1204820 UPDECI: Nonbond update at step 1204840 UPDECI: Nonbond update at step 1204860 UPDECI: Nonbond update at step 1204880 DYNA> 1204900 2409.80000 -3768.79372 2043.57448 -5812.36821 299.51171 DYNA PROP> 21.27100 -3749.64679 2102.90117 19.14693 3314.15283 DYNA INTERN> 683.79280 910.38991 0.00000 375.84440 325.44250 DYNA EXTERN> -1868.03092 -3690.18874 0.00000 -2549.61816 0.00000 DYNA PRESS> 0.00000 -2209.43522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1204900 UPDECI: Nonbond update at step 1204920 UPDECI: Nonbond update at step 1204940 UPDECI: Nonbond update at step 1204960 UPDECI: Nonbond update at step 1204980 DYNA> 1205000 2410.00000 -3769.79729 2030.89299 -5800.69028 297.65308 DYNA PROP> 21.25803 -3749.81039 2088.76674 19.98690 1462.32158 DYNA INTERN> 654.04693 942.14343 0.00000 374.77574 302.67571 DYNA EXTERN> -1787.73906 -3731.19208 0.00000 -2555.40094 0.00000 DYNA PRESS> 0.00000 -974.88106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2410.00000 -3769.38964 2045.13534 -5814.52498 299.74047 AVER PROP> 21.33326 -3749.69069 2104.23359 19.69895 2161.51503 AVER INTERN> 671.55371 940.04691 0.00000 377.63295 304.84998 AVER EXTERN> -1829.98222 -3727.00212 0.00000 -2551.62420 0.00000 AVER PRESS> 0.00000 -1441.01002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2410.00000 1.11779 25.07379 25.70439 3.67488 FLUC PROP> 0.20735 0.49606 24.46840 1.09399 718.35756 FLUC INTERN> 17.89637 19.71882 0.00000 12.74343 12.62707 FLUC EXTERN> 18.42542 18.49433 0.00000 6.47944 0.00000 FLUC PRESS> 0.00000 478.90504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.40758849E-04 7.40758849E-04 E AT STEP 0 : -3750.0614 -3750.0614 CORR. COEFFICIENT : 0.43107124 0.43107124 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1205000 2410.00000 -3769.79729 2030.89299 -5800.69028 297.65308 DYNA PROP> 21.25803 -3748.68617 2088.76674 21.11112 1462.32158 DYNA INTERN> 654.04693 942.14343 0.00000 374.77574 302.67571 DYNA EXTERN> -1787.73906 -3731.19208 0.00000 -2555.40094 0.00000 DYNA PRESS> 0.00000 -974.88106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205000 UPDECI: Nonbond update at step 1205020 UPDECI: Nonbond update at step 1205040 UPDECI: Nonbond update at step 1205060 UPDECI: Nonbond update at step 1205080 DYNA> 1205100 2410.20000 -3767.67331 2029.80794 -5797.48125 297.49405 DYNA PROP> 21.63215 -3750.38714 2090.30824 17.28617 1465.29132 DYNA INTERN> 671.86492 925.61771 0.00000 375.74252 327.68927 DYNA EXTERN> -1808.44430 -3723.70189 0.00000 -2566.24947 0.00000 DYNA PRESS> 0.00000 -976.86088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205100 UPDECI: Nonbond update at step 1205120 UPDECI: Nonbond update at step 1205140 UPDECI: Nonbond update at step 1205160 UPDECI: Nonbond update at step 1205180 DYNA> 1205200 2410.40000 -3770.26401 2080.98953 -5851.25354 304.99536 DYNA PROP> 21.03247 -3749.26730 2138.26098 20.99671 1679.60504 DYNA INTERN> 630.71912 953.33500 0.00000 383.43538 297.00555 DYNA EXTERN> -1822.24746 -3737.20608 0.00000 -2556.29504 0.00000 DYNA PRESS> 0.00000 -1119.73669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1205200 2410.40000 -3770.26401 2080.98953 -5851.25354 304.99536 DYNA PROP> 21.03247 -3755.02085 2138.26098 15.24317 1679.60504 DYNA INTERN> 630.71912 953.33500 0.00000 383.43538 297.00555 DYNA EXTERN> -1822.24746 -3737.20608 0.00000 -2556.29504 0.00000 DYNA PRESS> 0.00000 -1119.73669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205200 UPDECI: Nonbond update at step 1205220 UPDECI: Nonbond update at step 1205240 UPDECI: Nonbond update at step 1205260 UPDECI: Nonbond update at step 1205280 DYNA> 1205300 2410.60000 -3767.13297 2023.54201 -5790.67498 296.57570 DYNA PROP> 21.54417 -3748.95577 2083.49370 18.17720 1226.66740 DYNA INTERN> 677.06155 946.08085 0.00000 374.48492 317.61650 DYNA EXTERN> -1817.25437 -3735.91013 0.00000 -2552.75431 0.00000 DYNA PRESS> 0.00000 -817.77826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205300 UPDECI: Nonbond update at step 1205320 UPDECI: Nonbond update at step 1205340 UPDECI: Nonbond update at step 1205360 UPDECI: Nonbond update at step 1205380 DYNA> 1205400 2410.80000 -3768.16008 2047.84792 -5816.00800 300.13804 DYNA PROP> 21.35568 -3748.82539 2106.78981 19.33469 2718.95625 DYNA INTERN> 692.96451 946.21435 0.00000 378.54323 291.19567 DYNA EXTERN> -1829.16771 -3741.14994 0.00000 -2554.60810 0.00000 DYNA PRESS> 0.00000 -1812.63750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1205400 2410.80000 -3768.16008 2047.84792 -5816.00800 300.13804 DYNA PROP> 21.35568 -3751.98615 2106.78981 16.17392 2718.95625 DYNA INTERN> 692.96451 946.21435 0.00000 378.54323 291.19567 DYNA EXTERN> -1829.16771 -3741.14994 0.00000 -2554.60810 0.00000 DYNA PRESS> 0.00000 -1812.63750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205400 UPDECI: Nonbond update at step 1205420 UPDECI: Nonbond update at step 1205440 UPDECI: Nonbond update at step 1205460 UPDECI: Nonbond update at step 1205480 DYNA> 1205500 2411.00000 -3768.37353 2063.21264 -5831.58617 302.38993 DYNA PROP> 21.21167 -3748.42587 2121.28492 19.94766 2347.96784 DYNA INTERN> 669.96303 934.22002 0.00000 362.78026 318.88337 DYNA EXTERN> -1849.84268 -3715.04188 0.00000 -2552.54828 0.00000 DYNA PRESS> 0.00000 -1565.31189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205500 UPDECI: Nonbond update at step 1205520 UPDECI: Nonbond update at step 1205540 UPDECI: Nonbond update at step 1205560 UPDECI: Nonbond update at step 1205580 DYNA> 1205600 2411.20000 -3768.47223 2084.89230 -5853.36453 305.56736 DYNA PROP> 21.28905 -3749.33822 2143.37580 19.13400 3336.04358 DYNA INTERN> 654.43465 954.18508 0.00000 388.86413 302.66660 DYNA EXTERN> -1871.80714 -3721.84589 0.00000 -2559.86196 0.00000 DYNA PRESS> 0.00000 -2224.02906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1205600 2411.20000 -3768.47223 2084.89230 -5853.36453 305.56736 DYNA PROP> 21.28905 -3745.62276 2143.37580 22.84947 3336.04358 DYNA INTERN> 654.43465 954.18508 0.00000 388.86413 302.66660 DYNA EXTERN> -1871.80714 -3721.84589 0.00000 -2559.86196 0.00000 DYNA PRESS> 0.00000 -2224.02906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205600 UPDECI: Nonbond update at step 1205620 UPDECI: Nonbond update at step 1205640 UPDECI: Nonbond update at step 1205660 UPDECI: Nonbond update at step 1205680 DYNA> 1205700 2411.40000 -3771.13396 2064.36798 -5835.50193 302.55926 DYNA PROP> 21.02334 -3749.79310 2121.50836 21.34085 3697.28020 DYNA INTERN> 654.54772 936.80499 0.00000 382.22648 320.27168 DYNA EXTERN> -1840.80517 -3712.75942 0.00000 -2575.78821 0.00000 DYNA PRESS> 0.00000 -2464.85347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205700 UPDECI: Nonbond update at step 1205720 UPDECI: Nonbond update at step 1205740 UPDECI: Nonbond update at step 1205760 UPDECI: Nonbond update at step 1205780 DYNA> 1205800 2411.60000 -3768.79885 2011.33780 -5780.13665 294.78702 DYNA PROP> 21.39955 -3749.33773 2069.70029 19.46112 4002.19470 DYNA INTERN> 678.99454 934.72909 0.00000 393.53525 302.96496 DYNA EXTERN> -1825.18921 -3689.63371 0.00000 -2575.53757 0.00000 DYNA PRESS> 0.00000 -2668.12980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1205800 2411.60000 -3768.79885 2011.33780 -5780.13665 294.78702 DYNA PROP> 21.39955 -3753.06518 2069.70029 15.73367 4002.19470 DYNA INTERN> 678.99454 934.72909 0.00000 393.53525 302.96496 DYNA EXTERN> -1825.18921 -3689.63371 0.00000 -2575.53757 0.00000 DYNA PRESS> 0.00000 -2668.12980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205800 UPDECI: Nonbond update at step 1205820 UPDECI: Nonbond update at step 1205840 UPDECI: Nonbond update at step 1205860 UPDECI: Nonbond update at step 1205880 DYNA> 1205900 2411.80000 -3769.66407 2035.38582 -5805.04989 298.31156 DYNA PROP> 21.30077 -3749.48276 2093.02683 20.18131 2754.32385 DYNA INTERN> 704.99657 950.19061 0.00000 367.35952 276.43701 DYNA EXTERN> -1872.10264 -3658.97965 0.00000 -2572.95132 0.00000 DYNA PRESS> 0.00000 -1836.21590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1205900 UPDECI: Nonbond update at step 1205920 UPDECI: Nonbond update at step 1205940 UPDECI: Nonbond update at step 1205960 UPDECI: Nonbond update at step 1205980 DYNA> 1206000 2412.00000 -3769.49729 2078.36583 -5847.86312 304.61082 DYNA PROP> 20.84066 -3748.12446 2134.63422 21.37282 1415.71790 DYNA INTERN> 642.66743 950.30447 0.00000 372.79965 285.67308 DYNA EXTERN> -1812.85891 -3748.68808 0.00000 -2537.76075 0.00000 DYNA PRESS> 0.00000 -943.81193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2412.00000 -3768.76266 2048.57974 -5817.34240 300.24529 AVER PROP> 21.23891 -3749.25390 2107.10952 19.50875 2117.64199 AVER INTERN> 669.25381 943.49609 0.00000 378.30527 301.21791 AVER EXTERN> -1826.19370 -3721.85835 0.00000 -2561.56343 0.00000 AVER PRESS> 0.00000 -1411.76133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2412.00000 1.16207 25.29468 25.87500 3.70726 FLUC PROP> 0.21157 0.51395 24.67214 1.13374 811.99987 FLUC INTERN> 17.99045 21.62800 0.00000 12.17674 12.15938 FLUC EXTERN> 18.37486 22.70632 0.00000 9.20573 0.00000 FLUC PRESS> 0.00000 541.33325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.44934774E-04 5.44934774E-04 E AT STEP 0 : -3749.5266 -3749.5266 CORR. COEFFICIENT : 0.30607633 0.30607633 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1206000 2412.00000 -3769.49729 2078.36583 -5847.86312 304.61082 DYNA PROP> 20.84066 -3753.74283 2134.63422 15.75446 1415.71790 DYNA INTERN> 642.66743 950.30447 0.00000 372.79965 285.67308 DYNA EXTERN> -1812.85891 -3748.68808 0.00000 -2537.76075 0.00000 DYNA PRESS> 0.00000 -943.81193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206000 UPDECI: Nonbond update at step 1206020 UPDECI: Nonbond update at step 1206040 UPDECI: Nonbond update at step 1206060 UPDECI: Nonbond update at step 1206080 DYNA> 1206100 2412.20000 -3765.56035 2030.31000 -5795.87035 297.56763 DYNA PROP> 21.55229 -3747.53387 2089.90193 18.02648 1232.12838 DYNA INTERN> 697.35847 937.27630 0.00000 397.94190 308.69775 DYNA EXTERN> -1835.50980 -3767.21557 0.00000 -2534.41941 0.00000 DYNA PRESS> 0.00000 -821.41892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206100 UPDECI: Nonbond update at step 1206120 UPDECI: Nonbond update at step 1206140 UPDECI: Nonbond update at step 1206160 UPDECI: Nonbond update at step 1206180 DYNA> 1206200 2412.40000 -3766.19524 2047.91641 -5814.11166 300.14808 DYNA PROP> 21.21146 -3747.00687 2106.16244 19.18837 1933.45613 DYNA INTERN> 656.77590 973.10454 0.00000 360.19464 305.87184 DYNA EXTERN> -1852.13264 -3725.05913 0.00000 -2532.86681 0.00000 DYNA PRESS> 0.00000 -1288.97075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1206200 2412.40000 -3766.19524 2047.91641 -5814.11166 300.14808 DYNA PROP> 21.21146 -3748.51659 2106.16244 17.67865 1933.45613 DYNA INTERN> 656.77590 973.10454 0.00000 360.19464 305.87184 DYNA EXTERN> -1852.13264 -3725.05913 0.00000 -2532.86681 0.00000 DYNA PRESS> 0.00000 -1288.97075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206200 UPDECI: Nonbond update at step 1206220 UPDECI: Nonbond update at step 1206240 UPDECI: Nonbond update at step 1206260 UPDECI: Nonbond update at step 1206280 DYNA> 1206300 2412.60000 -3765.33047 2056.69749 -5822.02797 301.43505 DYNA PROP> 21.08794 -3746.70181 2115.29324 18.62867 2807.14326 DYNA INTERN> 641.53622 983.57463 0.00000 366.41760 307.50400 DYNA EXTERN> -1856.70003 -3737.06499 0.00000 -2527.29538 0.00000 DYNA PRESS> 0.00000 -1871.42884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206300 UPDECI: Nonbond update at step 1206320 UPDECI: Nonbond update at step 1206340 UPDECI: Nonbond update at step 1206360 UPDECI: Nonbond update at step 1206380 DYNA> 1206400 2412.80000 -3767.18836 2054.79190 -5821.98026 301.15576 DYNA PROP> 20.82791 -3746.92781 2111.79788 20.26055 2280.13065 DYNA INTERN> 662.60299 909.91921 0.00000 381.55130 308.84344 DYNA EXTERN> -1843.06889 -3704.00147 0.00000 -2537.82683 0.00000 DYNA PRESS> 0.00000 -1520.08710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1206400 2412.80000 -3767.18836 2054.79190 -5821.98026 301.15576 DYNA PROP> 20.82791 -3745.22736 2111.79788 21.96100 2280.13065 DYNA INTERN> 662.60299 909.91921 0.00000 381.55130 308.84344 DYNA EXTERN> -1843.06889 -3704.00147 0.00000 -2537.82683 0.00000 DYNA PRESS> 0.00000 -1520.08710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206400 UPDECI: Nonbond update at step 1206420 UPDECI: Nonbond update at step 1206440 UPDECI: Nonbond update at step 1206460 UPDECI: Nonbond update at step 1206480 DYNA> 1206500 2413.00000 -3765.29330 2009.81289 -5775.10619 294.56352 DYNA PROP> 21.30866 -3747.69050 2068.99440 17.60280 1447.77567 DYNA INTERN> 673.24138 967.79227 0.00000 362.02049 320.98279 DYNA EXTERN> -1833.80496 -3729.74614 0.00000 -2535.59203 0.00000 DYNA PRESS> 0.00000 -965.18378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206500 UPDECI: Nonbond update at step 1206520 UPDECI: Nonbond update at step 1206540 UPDECI: Nonbond update at step 1206560 UPDECI: Nonbond update at step 1206580 DYNA> 1206600 2413.20000 -3765.11127 2049.96215 -5815.07341 300.44790 DYNA PROP> 21.33832 -3748.09783 2109.69678 17.01344 2386.61462 DYNA INTERN> 669.08064 922.87249 0.00000 395.29777 309.31594 DYNA EXTERN> -1867.68283 -3697.06265 0.00000 -2546.89477 0.00000 DYNA PRESS> 0.00000 -1591.07642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1206600 2413.20000 -3765.11127 2049.96215 -5815.07341 300.44790 DYNA PROP> 21.33832 -3754.28533 2109.69678 10.82593 2386.61462 DYNA INTERN> 669.08064 922.87249 0.00000 395.29777 309.31594 DYNA EXTERN> -1867.68283 -3697.06265 0.00000 -2546.89477 0.00000 DYNA PRESS> 0.00000 -1591.07642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206600 UPDECI: Nonbond update at step 1206620 UPDECI: Nonbond update at step 1206640 UPDECI: Nonbond update at step 1206660 UPDECI: Nonbond update at step 1206680 DYNA> 1206700 2413.40000 -3765.54585 2069.83805 -5835.38389 303.36097 DYNA PROP> 21.08907 -3746.69098 2128.29697 18.85486 1710.24369 DYNA INTERN> 657.09389 946.68882 0.00000 363.65932 282.86265 DYNA EXTERN> -1866.20035 -3681.87902 0.00000 -2537.60920 0.00000 DYNA PRESS> 0.00000 -1140.16246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206700 UPDECI: Nonbond update at step 1206720 UPDECI: Nonbond update at step 1206740 UPDECI: Nonbond update at step 1206760 UPDECI: Nonbond update at step 1206780 DYNA> 1206800 2413.60000 -3765.05890 2057.59129 -5822.65019 301.56605 DYNA PROP> 21.20352 -3746.32396 2116.23099 18.73495 3466.48083 DYNA INTERN> 656.72192 948.68132 0.00000 381.78478 313.91528 DYNA EXTERN> -1868.58752 -3706.90941 0.00000 -2548.25655 0.00000 DYNA PRESS> 0.00000 -2310.98722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1206800 2413.60000 -3765.05890 2057.59129 -5822.65019 301.56605 DYNA PROP> 21.20352 -3749.78145 2116.23099 15.27745 3466.48083 DYNA INTERN> 656.72192 948.68132 0.00000 381.78478 313.91528 DYNA EXTERN> -1868.58752 -3706.90941 0.00000 -2548.25655 0.00000 DYNA PRESS> 0.00000 -2310.98722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206800 UPDECI: Nonbond update at step 1206820 UPDECI: Nonbond update at step 1206840 UPDECI: Nonbond update at step 1206860 UPDECI: Nonbond update at step 1206880 DYNA> 1206900 2413.80000 -3764.92611 2044.45614 -5809.38226 299.64093 DYNA PROP> 21.28442 -3746.08004 2102.52842 18.84607 296.29220 DYNA INTERN> 667.48921 922.41230 0.00000 370.68094 302.75411 DYNA EXTERN> -1837.68575 -3703.39515 0.00000 -2531.63792 0.00000 DYNA PRESS> 0.00000 -197.52814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1206900 UPDECI: Nonbond update at step 1206920 UPDECI: Nonbond update at step 1206940 UPDECI: Nonbond update at step 1206960 UPDECI: Nonbond update at step 1206980 DYNA> 1207000 2414.00000 -3764.98892 2064.77798 -5829.76690 302.61935 DYNA PROP> 21.11079 -3746.12306 2122.91874 18.86586 2779.19499 DYNA INTERN> 664.27185 909.83490 0.00000 397.99433 326.27986 DYNA EXTERN> -1859.94530 -3732.64233 0.00000 -2535.56022 0.00000 DYNA PRESS> 0.00000 -1852.79666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2414.00000 -3766.19296 2049.74555 -5815.93851 300.41616 AVER PROP> 21.15271 -3746.88397 2107.67913 19.30899 2059.00949 AVER INTERN> 662.93795 944.94783 0.00000 377.68923 301.34117 AVER EXTERN> -1850.46869 -3715.16137 0.00000 -2537.22463 0.00000 AVER PRESS> 0.00000 -1372.67299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2414.00000 1.14920 24.36406 25.00070 3.57086 FLUC PROP> 0.20959 0.58270 23.79634 1.09255 718.78479 FLUC INTERN> 17.48664 21.04774 0.00000 13.94497 12.99165 FLUC EXTERN> 16.26794 22.30713 0.00000 6.39940 0.00000 FLUC PRESS> 0.00000 479.18986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.17537750E-03 1.17537750E-03 E AT STEP 0 : -3747.4722 -3747.4722 CORR. COEFFICIENT : 0.58229626 0.58229626 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1207000 2414.00000 -3764.98892 2064.77798 -5829.76690 302.61935 DYNA PROP> 21.11079 -3748.83564 2122.91874 16.15328 2779.19499 DYNA INTERN> 664.27185 909.83490 0.00000 397.99433 326.27986 DYNA EXTERN> -1859.94530 -3732.64233 0.00000 -2535.56022 0.00000 DYNA PRESS> 0.00000 -1852.79666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207000 UPDECI: Nonbond update at step 1207020 UPDECI: Nonbond update at step 1207040 UPDECI: Nonbond update at step 1207060 UPDECI: Nonbond update at step 1207080 DYNA> 1207100 2414.20000 -3766.05696 2076.97565 -5843.03261 304.40707 DYNA PROP> 20.72538 -3744.98492 2132.89082 21.07203 764.52165 DYNA INTERN> 656.87565 915.71619 0.00000 376.85422 298.30460 DYNA EXTERN> -1837.62744 -3734.22878 0.00000 -2518.92704 0.00000 DYNA PRESS> 0.00000 -509.68110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207100 UPDECI: Nonbond update at step 1207120 UPDECI: Nonbond update at step 1207140 UPDECI: Nonbond update at step 1207160 UPDECI: Nonbond update at step 1207180 DYNA> 1207200 2414.40000 -3763.21749 2060.96424 -5824.18172 302.06040 DYNA PROP> 21.41108 -3745.93840 2120.18838 17.27909 3339.90482 DYNA INTERN> 688.61598 935.59820 0.00000 380.05859 291.22501 DYNA EXTERN> -1856.70669 -3727.58747 0.00000 -2535.38535 0.00000 DYNA PRESS> 0.00000 -2226.60321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99285 OLD TEMPERATURE - 302.0604 NEW TEMPERATURE - 297.7558 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755510E-02 54.938775 VELOCITY : 5.73919472E-14 -5.85209282E-14 1.08029139E-04 ANGULAR MOMENTUM : 2.6640408 -12.156300 3.06155580E-08 KINETIC ENERGY : 1.65369674E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1207200 2414.40000 -3792.58822 2031.59351 -5824.18172 297.75575 DYNA PROP> 21.41108 -3772.85463 2090.80956 19.73359 3336.30788 DYNA INTERN> 688.61598 935.59820 0.00000 380.05859 291.22501 DYNA EXTERN> -1856.70669 -3727.58747 0.00000 -2535.38535 0.00000 DYNA PRESS> 0.00000 -2224.20525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207200 UPDECI: Nonbond update at step 1207220 UPDECI: Nonbond update at step 1207240 UPDECI: Nonbond update at step 1207260 UPDECI: Nonbond update at step 1207280 DYNA> 1207300 2414.60000 -3796.84364 2065.22060 -5862.06424 302.68422 DYNA PROP> 20.45744 -3775.09524 2119.88962 21.74840 2894.37351 DYNA INTERN> 622.32638 957.74787 0.00000 381.81084 270.66958 DYNA EXTERN> -1844.30379 -3709.84464 0.00000 -2540.47048 0.00000 DYNA PRESS> 0.00000 -1929.58234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207300 UPDECI: Nonbond update at step 1207320 UPDECI: Nonbond update at step 1207340 UPDECI: Nonbond update at step 1207360 UPDECI: Nonbond update at step 1207380 DYNA> 1207400 2414.80000 -3793.63499 2011.78268 -5805.41767 294.85222 DYNA PROP> 21.21346 -3775.84115 2070.12809 17.79384 1651.51271 DYNA INTERN> 656.20153 920.97868 0.00000 377.84593 304.41011 DYNA EXTERN> -1841.21425 -3676.06731 0.00000 -2547.57236 0.00000 DYNA PRESS> 0.00000 -1101.00847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1207400 2414.80000 -3793.63499 2011.78268 -5805.41767 294.85222 DYNA PROP> 21.21346 -3771.80918 2070.12809 21.82581 1651.51271 DYNA INTERN> 656.20153 920.97868 0.00000 377.84593 304.41011 DYNA EXTERN> -1841.21425 -3676.06731 0.00000 -2547.57236 0.00000 DYNA PRESS> 0.00000 -1101.00847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207400 UPDECI: Nonbond update at step 1207420 UPDECI: Nonbond update at step 1207440 UPDECI: Nonbond update at step 1207460 UPDECI: Nonbond update at step 1207480 DYNA> 1207500 2415.00000 -3795.36344 2006.36344 -5801.72688 294.05796 DYNA PROP> 21.02764 -3776.34751 2063.61520 19.01592 2529.10547 DYNA INTERN> 655.27556 929.10992 0.00000 391.60533 319.74402 DYNA EXTERN> -1858.50819 -3679.82277 0.00000 -2559.13074 0.00000 DYNA PRESS> 0.00000 -1686.07031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207500 UPDECI: Nonbond update at step 1207520 UPDECI: Nonbond update at step 1207540 UPDECI: Nonbond update at step 1207560 UPDECI: Nonbond update at step 1207580 DYNA> 1207600 2415.20000 -3795.32658 2032.51745 -5827.84403 297.89116 DYNA PROP> 21.11230 -3776.72020 2089.86996 18.60638 2656.23456 DYNA INTERN> 668.05454 885.23921 0.00000 370.30848 295.53857 DYNA EXTERN> -1839.80750 -3650.37973 0.00000 -2556.79760 0.00000 DYNA PRESS> 0.00000 -1770.82304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1207600 2415.20000 -3795.32658 2032.51745 -5827.84403 297.89116 DYNA PROP> 21.11230 -3769.42762 2089.86996 25.89896 2656.23456 DYNA INTERN> 668.05454 885.23921 0.00000 370.30848 295.53857 DYNA EXTERN> -1839.80750 -3650.37973 0.00000 -2556.79760 0.00000 DYNA PRESS> 0.00000 -1770.82304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207600 UPDECI: Nonbond update at step 1207620 UPDECI: Nonbond update at step 1207640 UPDECI: Nonbond update at step 1207660 UPDECI: Nonbond update at step 1207680 DYNA> 1207700 2415.40000 -3796.86901 2034.66199 -5831.53100 298.20547 DYNA PROP> 20.96595 -3776.96863 2090.87062 19.90038 2308.88330 DYNA INTERN> 646.57701 904.92885 0.00000 383.47986 288.68544 DYNA EXTERN> -1828.22179 -3659.59766 0.00000 -2567.38271 0.00000 DYNA PRESS> 0.00000 -1539.25553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207700 UPDECI: Nonbond update at step 1207720 UPDECI: Nonbond update at step 1207740 UPDECI: Nonbond update at step 1207760 UPDECI: Nonbond update at step 1207780 DYNA> 1207800 2415.60000 -3794.92797 2023.26476 -5818.19273 296.53506 DYNA PROP> 21.11423 -3776.06434 2080.70835 18.86363 3725.39995 DYNA INTERN> 671.26379 972.42748 0.00000 359.70962 286.88421 DYNA EXTERN> -1889.40644 -3664.92155 0.00000 -2554.14984 0.00000 DYNA PRESS> 0.00000 -2483.59996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1207800 2415.60000 -3794.92797 2023.26476 -5818.19273 296.53506 DYNA PROP> 21.11423 -3771.02609 2080.70835 23.90188 3725.39995 DYNA INTERN> 671.26379 972.42748 0.00000 359.70962 286.88421 DYNA EXTERN> -1889.40644 -3664.92155 0.00000 -2554.14984 0.00000 DYNA PRESS> 0.00000 -2483.59996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207800 UPDECI: Nonbond update at step 1207820 UPDECI: Nonbond update at step 1207840 UPDECI: Nonbond update at step 1207860 UPDECI: Nonbond update at step 1207880 DYNA> 1207900 2415.80000 -3794.39880 2057.18218 -5851.58099 301.50609 DYNA PROP> 20.86747 -3775.30143 2114.56536 19.09737 1193.97451 DYNA INTERN> 632.16900 938.28289 0.00000 357.20489 315.52313 DYNA EXTERN> -1825.23295 -3741.09652 0.00000 -2528.43141 0.00000 DYNA PRESS> 0.00000 -795.98301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1207900 UPDECI: Nonbond update at step 1207920 UPDECI: Nonbond update at step 1207940 UPDECI: Nonbond update at step 1207960 UPDECI: Nonbond update at step 1207980 DYNA> 1208000 2416.00000 -3794.24876 2056.85147 -5851.10023 301.45762 DYNA PROP> 20.83320 -3774.58164 2113.04788 19.66712 1487.19986 DYNA INTERN> 661.82946 955.12406 0.00000 354.16708 290.79448 DYNA EXTERN> -1832.23424 -3761.68980 0.00000 -2519.09126 0.00000 DYNA PRESS> 0.00000 -991.46657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2416.00000 -3788.89679 2036.34073 -5825.23753 298.45151 AVER PROP> 21.04741 -3769.84216 2093.50286 19.05463 2097.99829 AVER INTERN> 661.32105 934.16723 0.00000 376.32572 299.43648 AVER EXTERN> -1852.58899 -3700.22741 0.00000 -2543.67159 0.00000 AVER PRESS> 0.00000 -1398.66553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2416.00000 12.33487 29.46969 27.18642 4.31916 FLUC PROP> 0.23811 12.36361 28.98762 1.25780 777.15849 FLUC INTERN> 18.84386 20.78645 0.00000 12.13599 12.16100 FLUC EXTERN> 18.45742 31.43599 0.00000 16.45264 0.00000 FLUC PRESS> 0.00000 518.10566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.94166318E-02 -2.94166318E-02 E AT STEP 0 : -3755.1191 -3755.1191 CORR. COEFFICIENT : -0.68684192 -0.68684192 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1208000 2416.00000 -3794.24876 2056.85147 -5851.10023 301.45762 DYNA PROP> 20.83320 -3778.76101 2113.04788 15.48775 1487.19986 DYNA INTERN> 661.82946 955.12406 0.00000 354.16708 290.79448 DYNA EXTERN> -1832.23424 -3761.68980 0.00000 -2519.09126 0.00000 DYNA PRESS> 0.00000 -991.46657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208000 UPDECI: Nonbond update at step 1208020 UPDECI: Nonbond update at step 1208040 UPDECI: Nonbond update at step 1208060 UPDECI: Nonbond update at step 1208080 DYNA> 1208100 2416.20000 -3795.96855 2101.53302 -5897.50157 308.00627 DYNA PROP> 20.65404 -3775.19896 2156.81922 20.76959 2455.22594 DYNA INTERN> 622.73385 930.45424 0.00000 370.11071 311.56078 DYNA EXTERN> -1838.28574 -3770.46215 0.00000 -2523.61325 0.00000 DYNA PRESS> 0.00000 -1636.81729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208100 UPDECI: Nonbond update at step 1208120 UPDECI: Nonbond update at step 1208140 UPDECI: Nonbond update at step 1208160 UPDECI: Nonbond update at step 1208180 DYNA> 1208200 2416.40000 -3792.90819 1998.52518 -5791.43338 292.90917 DYNA PROP> 21.19867 -3775.18557 2057.06718 17.72263 2917.26196 DYNA INTERN> 671.66429 958.16275 0.00000 383.82903 287.58448 DYNA EXTERN> -1828.90648 -3714.61556 0.00000 -2549.15189 0.00000 DYNA PRESS> 0.00000 -1944.84131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1208200 2416.40000 -3792.90819 1998.52518 -5791.43338 292.90917 DYNA PROP> 21.19867 -3766.73183 2057.06718 26.17636 2917.26196 DYNA INTERN> 671.66429 958.16275 0.00000 383.82903 287.58448 DYNA EXTERN> -1828.90648 -3714.61556 0.00000 -2549.15189 0.00000 DYNA PRESS> 0.00000 -1944.84131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208200 UPDECI: Nonbond update at step 1208220 UPDECI: Nonbond update at step 1208240 UPDECI: Nonbond update at step 1208260 UPDECI: Nonbond update at step 1208280 DYNA> 1208300 2416.60000 -3795.90298 2067.35953 -5863.26252 302.99771 DYNA PROP> 20.98719 -3776.51484 2124.34113 19.38814 2416.63006 DYNA INTERN> 652.69790 934.33172 0.00000 374.11184 291.68774 DYNA EXTERN> -1867.81316 -3689.40302 0.00000 -2558.87553 0.00000 DYNA PRESS> 0.00000 -1611.08670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208300 UPDECI: Nonbond update at step 1208320 UPDECI: Nonbond update at step 1208340 UPDECI: Nonbond update at step 1208360 UPDECI: Nonbond update at step 1208380 DYNA> 1208400 2416.80000 -3795.59407 2033.40556 -5828.99963 298.02133 DYNA PROP> 20.90029 -3776.72179 2090.95242 18.87228 1693.94311 DYNA INTERN> 649.15338 928.42630 0.00000 380.77963 302.10913 DYNA EXTERN> -1844.38116 -3683.39119 0.00000 -2561.69571 0.00000 DYNA PRESS> 0.00000 -1129.29541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1208400 2416.80000 -3795.59407 2033.40556 -5828.99963 298.02133 DYNA PROP> 20.90029 -3776.36030 2090.95242 19.23377 1693.94311 DYNA INTERN> 649.15338 928.42630 0.00000 380.77963 302.10913 DYNA EXTERN> -1844.38116 -3683.39119 0.00000 -2561.69571 0.00000 DYNA PRESS> 0.00000 -1129.29541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208400 UPDECI: Nonbond update at step 1208420 UPDECI: Nonbond update at step 1208440 UPDECI: Nonbond update at step 1208460 UPDECI: Nonbond update at step 1208480 DYNA> 1208500 2417.00000 -3794.69797 2029.50841 -5824.20638 297.45015 DYNA PROP> 21.15738 -3775.60806 2086.83333 19.08991 991.15956 DYNA INTERN> 657.30472 904.34415 0.00000 380.84546 291.69633 DYNA EXTERN> -1811.33082 -3687.40815 0.00000 -2559.65807 0.00000 DYNA PRESS> 0.00000 -660.77304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208500 UPDECI: Nonbond update at step 1208520 UPDECI: Nonbond update at step 1208540 UPDECI: Nonbond update at step 1208560 UPDECI: Nonbond update at step 1208580 DYNA> 1208600 2417.20000 -3795.12245 2020.50092 -5815.62337 296.12999 DYNA PROP> 21.07528 -3775.19655 2077.75472 19.92589 1758.17595 DYNA INTERN> 676.63670 929.39352 0.00000 369.27585 298.41731 DYNA EXTERN> -1821.67278 -3709.23608 0.00000 -2558.43788 0.00000 DYNA PRESS> 0.00000 -1172.11730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1208600 2417.20000 -3795.12245 2020.50092 -5815.62337 296.12999 DYNA PROP> 21.07528 -3775.40307 2077.75472 19.71938 1758.17595 DYNA INTERN> 676.63670 929.39352 0.00000 369.27585 298.41731 DYNA EXTERN> -1821.67278 -3709.23608 0.00000 -2558.43788 0.00000 DYNA PRESS> 0.00000 -1172.11730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208600 UPDECI: Nonbond update at step 1208620 UPDECI: Nonbond update at step 1208640 UPDECI: Nonbond update at step 1208660 UPDECI: Nonbond update at step 1208680 DYNA> 1208700 2417.40000 -3792.82903 2025.62698 -5818.45600 296.88128 DYNA PROP> 21.27087 -3774.23934 2084.23660 18.58969 1488.68210 DYNA INTERN> 651.21962 925.24407 0.00000 391.65975 311.55680 DYNA EXTERN> -1863.74405 -3690.93591 0.00000 -2543.45627 0.00000 DYNA PRESS> 0.00000 -992.45473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208700 UPDECI: Nonbond update at step 1208720 UPDECI: Nonbond update at step 1208740 UPDECI: Nonbond update at step 1208760 UPDECI: Nonbond update at step 1208780 DYNA> 1208800 2417.60000 -3793.04770 2033.38577 -5826.43346 298.01843 DYNA PROP> 21.06902 -3773.29407 2090.57758 19.75363 2477.93814 DYNA INTERN> 634.80867 944.56008 0.00000 409.77643 299.51439 DYNA EXTERN> -1878.48056 -3693.83049 0.00000 -2542.78199 0.00000 DYNA PRESS> 0.00000 -1651.95876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1208800 2417.60000 -3793.04770 2033.38577 -5826.43346 298.01843 DYNA PROP> 21.06902 -3774.39663 2090.57758 18.65107 2477.93814 DYNA INTERN> 634.80867 944.56008 0.00000 409.77643 299.51439 DYNA EXTERN> -1878.48056 -3693.83049 0.00000 -2542.78199 0.00000 DYNA PRESS> 0.00000 -1651.95876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208800 UPDECI: Nonbond update at step 1208820 UPDECI: Nonbond update at step 1208840 UPDECI: Nonbond update at step 1208860 UPDECI: Nonbond update at step 1208880 DYNA> 1208900 2417.80000 -3791.90283 2002.02386 -5793.92669 293.42194 DYNA PROP> 21.42186 -3773.89420 2060.43481 18.00863 3036.33178 DYNA INTERN> 690.66657 941.33122 0.00000 383.45763 298.93902 DYNA EXTERN> -1870.21022 -3684.60539 0.00000 -2553.50552 0.00000 DYNA PRESS> 0.00000 -2024.22119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1208900 UPDECI: Nonbond update at step 1208920 UPDECI: Nonbond update at step 1208940 UPDECI: Nonbond update at step 1208960 UPDECI: Nonbond update at step 1208980 DYNA> 1209000 2418.00000 -3792.42775 1997.28416 -5789.71191 292.72728 DYNA PROP> 21.22225 -3773.98921 2055.04482 18.43855 103.98423 DYNA INTERN> 662.54437 949.70725 0.00000 351.99735 293.72116 DYNA EXTERN> -1805.64407 -3695.32052 0.00000 -2546.71746 0.00000 DYNA PRESS> 0.00000 -69.32282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2418.00000 -3794.04065 2031.14297 -5825.18362 297.68972 AVER PROP> 21.04597 -3774.89453 2088.58210 19.14612 2115.17099 AVER INTERN> 656.69807 940.75502 0.00000 379.25819 299.58519 AVER EXTERN> -1847.17376 -3705.07876 0.00000 -2549.22758 0.00000 AVER PRESS> 0.00000 -1410.11399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2418.00000 1.52672 25.99297 26.58417 3.80960 FLUC PROP> 0.24024 1.05307 25.27558 1.23678 772.19032 FLUC INTERN> 19.27234 22.23872 0.00000 13.20116 12.25382 FLUC EXTERN> 19.61198 24.29300 0.00000 12.59618 0.00000 FLUC PRESS> 0.00000 514.79355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08737144E-03 2.08737144E-03 E AT STEP 0 : -3775.9393 -3775.9393 CORR. COEFFICIENT : 0.57220542 0.57220542 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1209000 2418.00000 -3792.42775 1997.28416 -5789.71191 292.72728 DYNA PROP> 21.22225 -3773.80743 2055.04482 18.62032 103.98423 DYNA INTERN> 662.54437 949.70725 0.00000 351.99735 293.72116 DYNA EXTERN> -1805.64407 -3695.32052 0.00000 -2546.71746 0.00000 DYNA PRESS> 0.00000 -69.32282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209000 UPDECI: Nonbond update at step 1209020 UPDECI: Nonbond update at step 1209040 UPDECI: Nonbond update at step 1209060 UPDECI: Nonbond update at step 1209080 DYNA> 1209100 2418.20000 -3795.30519 2027.24532 -5822.55051 297.11847 DYNA PROP> 20.80881 -3775.13886 2083.30894 20.16632 1673.57033 DYNA INTERN> 620.13706 945.00980 0.00000 376.68999 314.57835 DYNA EXTERN> -1835.49102 -3685.03519 0.00000 -2558.43951 0.00000 DYNA PRESS> 0.00000 -1115.71355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209100 UPDECI: Nonbond update at step 1209120 UPDECI: Nonbond update at step 1209140 UPDECI: Nonbond update at step 1209160 UPDECI: Nonbond update at step 1209180 DYNA> 1209200 2418.40000 -3795.86513 2063.49347 -5859.35860 302.43109 DYNA PROP> 20.95753 -3776.28749 2120.02383 19.57764 1515.91123 DYNA INTERN> 649.92651 900.66554 0.00000 355.12669 293.05945 DYNA EXTERN> -1792.56489 -3708.56556 0.00000 -2557.00634 0.00000 DYNA PRESS> 0.00000 -1010.60748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1209200 2418.40000 -3795.86513 2063.49347 -5859.35860 302.43109 DYNA PROP> 20.95753 -3783.07156 2120.02383 12.79357 1515.91123 DYNA INTERN> 649.92651 900.66554 0.00000 355.12669 293.05945 DYNA EXTERN> -1792.56489 -3708.56556 0.00000 -2557.00634 0.00000 DYNA PRESS> 0.00000 -1010.60748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209200 UPDECI: Nonbond update at step 1209220 UPDECI: Nonbond update at step 1209240 UPDECI: Nonbond update at step 1209260 UPDECI: Nonbond update at step 1209280 DYNA> 1209300 2418.60000 -3795.09102 2031.00995 -5826.10097 297.67022 DYNA PROP> 20.98495 -3776.09197 2088.19598 18.99905 1795.47187 DYNA INTERN> 670.38893 927.28937 0.00000 364.17042 312.84995 DYNA EXTERN> -1834.18057 -3719.01311 0.00000 -2547.60597 0.00000 DYNA PRESS> 0.00000 -1196.98125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209300 UPDECI: Nonbond update at step 1209320 UPDECI: Nonbond update at step 1209340 UPDECI: Nonbond update at step 1209360 UPDECI: Nonbond update at step 1209380 DYNA> 1209400 2418.80000 -3795.22076 2015.55673 -5810.77748 295.40535 DYNA PROP> 21.10672 -3776.24642 2072.57851 18.97434 1408.21041 DYNA INTERN> 654.74964 946.50513 0.00000 354.61690 318.88008 DYNA EXTERN> -1847.30139 -3678.84222 0.00000 -2559.38563 0.00000 DYNA PRESS> 0.00000 -938.80694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1209400 2418.80000 -3795.22076 2015.55673 -5810.77748 295.40535 DYNA PROP> 21.10672 -3777.12517 2072.57851 18.09559 1408.21041 DYNA INTERN> 654.74964 946.50513 0.00000 354.61690 318.88008 DYNA EXTERN> -1847.30139 -3678.84222 0.00000 -2559.38563 0.00000 DYNA PRESS> 0.00000 -938.80694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209400 UPDECI: Nonbond update at step 1209420 UPDECI: Nonbond update at step 1209440 UPDECI: Nonbond update at step 1209460 UPDECI: Nonbond update at step 1209480 DYNA> 1209500 2419.00000 -3793.91229 1985.02219 -5778.93448 290.93013 DYNA PROP> 21.15510 -3776.62279 2043.30409 17.28950 1299.75082 DYNA INTERN> 656.24253 989.75530 0.00000 363.96893 323.40706 DYNA EXTERN> -1842.75733 -3701.29601 0.00000 -2568.25496 0.00000 DYNA PRESS> 0.00000 -866.50055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209500 UPDECI: Nonbond update at step 1209520 UPDECI: Nonbond update at step 1209540 UPDECI: Nonbond update at step 1209560 UPDECI: Nonbond update at step 1209580 DYNA> 1209600 2419.20000 -3792.56824 1994.21421 -5786.78245 292.27734 DYNA PROP> 21.27113 -3775.82110 2053.03731 16.74714 1347.57298 DYNA INTERN> 674.52202 930.57305 0.00000 363.67476 308.94868 DYNA EXTERN> -1795.36798 -3695.50804 0.00000 -2573.62494 0.00000 DYNA PRESS> 0.00000 -898.38199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1209600 2419.20000 -3792.56824 1994.21421 -5786.78245 292.27734 DYNA PROP> 21.27113 -3768.70785 2053.03731 23.86039 1347.57298 DYNA INTERN> 674.52202 930.57305 0.00000 363.67476 308.94868 DYNA EXTERN> -1795.36798 -3695.50804 0.00000 -2573.62494 0.00000 DYNA PRESS> 0.00000 -898.38199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209600 UPDECI: Nonbond update at step 1209620 UPDECI: Nonbond update at step 1209640 UPDECI: Nonbond update at step 1209660 UPDECI: Nonbond update at step 1209680 DYNA> 1209700 2419.40000 -3795.02627 2045.74261 -5840.76888 299.82948 DYNA PROP> 20.79910 -3775.03578 2101.54947 19.99049 2135.90526 DYNA INTERN> 633.93784 925.50582 0.00000 382.48935 322.19475 DYNA EXTERN> -1853.15888 -3681.23714 0.00000 -2570.50061 0.00000 DYNA PRESS> 0.00000 -1423.93684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209700 UPDECI: Nonbond update at step 1209720 UPDECI: Nonbond update at step 1209740 UPDECI: Nonbond update at step 1209760 UPDECI: Nonbond update at step 1209780 DYNA> 1209800 2419.60000 -3794.76680 2037.60205 -5832.36885 298.63637 DYNA PROP> 20.92460 -3774.31457 2094.23007 20.45223 2196.55445 DYNA INTERN> 655.28808 917.93155 0.00000 370.18001 322.04194 DYNA EXTERN> -1839.79165 -3698.55027 0.00000 -2559.46852 0.00000 DYNA PRESS> 0.00000 -1464.36963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1209800 2419.60000 -3794.76680 2037.60205 -5832.36885 298.63637 DYNA PROP> 20.92460 -3776.96876 2094.23007 17.79804 2196.55445 DYNA INTERN> 655.28808 917.93155 0.00000 370.18001 322.04194 DYNA EXTERN> -1839.79165 -3698.55027 0.00000 -2559.46852 0.00000 DYNA PRESS> 0.00000 -1464.36963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209800 UPDECI: Nonbond update at step 1209820 UPDECI: Nonbond update at step 1209840 UPDECI: Nonbond update at step 1209860 UPDECI: Nonbond update at step 1209880 DYNA> 1209900 2419.80000 -3792.16667 2044.86386 -5837.03054 299.70069 DYNA PROP> 21.13518 -3774.43361 2103.40305 17.73306 2485.69036 DYNA INTERN> 671.42165 944.68754 0.00000 351.88730 295.10676 DYNA EXTERN> -1868.87265 -3673.31065 0.00000 -2557.95048 0.00000 DYNA PRESS> 0.00000 -1657.12691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1209900 UPDECI: Nonbond update at step 1209920 UPDECI: Nonbond update at step 1209940 UPDECI: Nonbond update at step 1209960 UPDECI: Nonbond update at step 1209980 DYNA> 1210000 2420.00000 -3794.33262 2060.02979 -5854.36241 301.92344 DYNA PROP> 20.67698 -3774.48650 2116.31960 19.84612 2356.67542 DYNA INTERN> 651.91870 947.50048 0.00000 345.27598 300.66325 DYNA EXTERN> -1837.04420 -3706.42550 0.00000 -2556.25112 0.00000 DYNA PRESS> 0.00000 -1571.11695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2420.00000 -3794.45791 2031.48417 -5825.94207 297.73972 AVER PROP> 21.01160 -3775.39120 2088.67945 19.06670 2100.38061 AVER INTERN> 660.80546 935.91224 0.00000 368.34157 302.31227 AVER EXTERN> -1837.99431 -3694.51725 0.00000 -2560.80206 0.00000 AVER PRESS> 0.00000 -1400.25374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2420.00000 1.26691 21.98944 22.72579 3.22283 FLUC PROP> 0.22416 0.79729 21.33118 1.12357 706.26990 FLUC INTERN> 16.94186 20.24389 0.00000 10.86981 13.19189 FLUC EXTERN> 20.36394 19.47904 0.00000 9.43445 0.00000 FLUC PRESS> 0.00000 470.84660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15290320E-03 1.15290320E-03 E AT STEP 0 : -3775.9682 -3775.9682 CORR. COEFFICIENT : 0.41742984 0.41742984 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1210000 2420.00000 -3794.33262 2060.02979 -5854.36241 301.92344 DYNA PROP> 20.67698 -3774.75759 2116.31960 19.57503 2356.67542 DYNA INTERN> 651.91870 947.50048 0.00000 345.27598 300.66325 DYNA EXTERN> -1837.04420 -3706.42550 0.00000 -2556.25112 0.00000 DYNA PRESS> 0.00000 -1571.11695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210000 UPDECI: Nonbond update at step 1210020 UPDECI: Nonbond update at step 1210040 UPDECI: Nonbond update at step 1210060 UPDECI: Nonbond update at step 1210080 DYNA> 1210100 2420.20000 -3792.84295 1986.38059 -5779.22353 291.12922 DYNA PROP> 21.29260 -3775.56495 2044.79198 17.27800 689.71144 DYNA INTERN> 674.29411 955.20513 0.00000 358.80403 287.17547 DYNA EXTERN> -1840.60962 -3654.81314 0.00000 -2559.27950 0.00000 DYNA PRESS> 0.00000 -459.80763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210100 UPDECI: Nonbond update at step 1210120 UPDECI: Nonbond update at step 1210140 UPDECI: Nonbond update at step 1210160 UPDECI: Nonbond update at step 1210180 DYNA> 1210200 2420.40000 -3794.64063 2029.76139 -5824.40202 297.48723 DYNA PROP> 20.80979 -3774.81877 2086.15505 19.82186 1196.62195 DYNA INTERN> 647.68780 954.91348 0.00000 381.96169 298.17196 DYNA EXTERN> -1817.16175 -3736.18128 0.00000 -2553.79394 0.00000 DYNA PRESS> 0.00000 -797.74797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1210200 2420.40000 -3794.64063 2029.76139 -5824.40202 297.48723 DYNA PROP> 20.80979 -3780.48771 2086.15505 14.15293 1196.62195 DYNA INTERN> 647.68780 954.91348 0.00000 381.96169 298.17196 DYNA EXTERN> -1817.16175 -3736.18128 0.00000 -2553.79394 0.00000 DYNA PRESS> 0.00000 -797.74797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210200 UPDECI: Nonbond update at step 1210220 UPDECI: Nonbond update at step 1210240 UPDECI: Nonbond update at step 1210260 UPDECI: Nonbond update at step 1210280 DYNA> 1210300 2420.60000 -3794.08700 2044.72210 -5838.80910 299.67991 DYNA PROP> 21.00536 -3774.89197 2101.02986 19.19503 2190.14339 DYNA INTERN> 669.85798 927.52931 0.00000 361.11984 303.68305 DYNA EXTERN> -1859.63574 -3683.29393 0.00000 -2558.06960 0.00000 DYNA PRESS> 0.00000 -1460.09559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210300 UPDECI: Nonbond update at step 1210320 UPDECI: Nonbond update at step 1210340 UPDECI: Nonbond update at step 1210360 UPDECI: Nonbond update at step 1210380 DYNA> 1210400 2420.80000 -3795.14608 2067.20642 -5862.35251 302.97527 DYNA PROP> 20.77277 -3774.62001 2123.01668 20.52608 1917.51972 DYNA INTERN> 655.80793 929.55424 0.00000 339.15312 297.82196 DYNA EXTERN> -1821.17380 -3707.47491 0.00000 -2556.04103 0.00000 DYNA PRESS> 0.00000 -1278.34648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1210400 2420.80000 -3795.14608 2067.20642 -5862.35251 302.97527 DYNA PROP> 20.77277 -3770.94260 2123.01668 24.20348 1917.51972 DYNA INTERN> 655.80793 929.55424 0.00000 339.15312 297.82196 DYNA EXTERN> -1821.17380 -3707.47491 0.00000 -2556.04103 0.00000 DYNA PRESS> 0.00000 -1278.34648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210400 UPDECI: Nonbond update at step 1210420 UPDECI: Nonbond update at step 1210440 UPDECI: Nonbond update at step 1210460 UPDECI: Nonbond update at step 1210480 DYNA> 1210500 2421.00000 -3792.97931 2035.81760 -5828.79692 298.37484 DYNA PROP> 21.17847 -3774.81719 2093.65424 18.16213 2908.99608 DYNA INTERN> 691.87740 923.41988 0.00000 374.64813 296.93573 DYNA EXTERN> -1849.25105 -3696.47392 0.00000 -2569.95308 0.00000 DYNA PRESS> 0.00000 -1939.33072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210500 UPDECI: Nonbond update at step 1210520 UPDECI: Nonbond update at step 1210540 UPDECI: Nonbond update at step 1210560 UPDECI: Nonbond update at step 1210580 DYNA> 1210600 2421.20000 -3794.47889 2025.45681 -5819.93570 296.85634 DYNA PROP> 20.82321 -3774.97881 2082.22156 19.50008 1617.23310 DYNA INTERN> 661.54084 971.56280 0.00000 368.62647 295.92223 DYNA EXTERN> -1837.24359 -3713.62659 0.00000 -2566.71786 0.00000 DYNA PRESS> 0.00000 -1078.15540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1210600 2421.20000 -3794.47889 2025.45681 -5819.93570 296.85634 DYNA PROP> 20.82321 -3770.45743 2082.22156 24.02146 1617.23310 DYNA INTERN> 661.54084 971.56280 0.00000 368.62647 295.92223 DYNA EXTERN> -1837.24359 -3713.62659 0.00000 -2566.71786 0.00000 DYNA PRESS> 0.00000 -1078.15540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210600 UPDECI: Nonbond update at step 1210620 UPDECI: Nonbond update at step 1210640 UPDECI: Nonbond update at step 1210660 UPDECI: Nonbond update at step 1210680 DYNA> 1210700 2421.40000 -3794.47678 2088.86921 -5883.34599 306.15023 DYNA PROP> 20.62256 -3773.75354 2144.18316 20.72324 3362.65461 DYNA INTERN> 636.08242 909.69255 0.00000 386.89874 285.49212 DYNA EXTERN> -1848.02571 -3686.08293 0.00000 -2567.40318 0.00000 DYNA PRESS> 0.00000 -2241.76974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210700 UPDECI: Nonbond update at step 1210720 UPDECI: Nonbond update at step 1210740 UPDECI: Nonbond update at step 1210760 UPDECI: Nonbond update at step 1210780 DYNA> 1210800 2421.60000 -3793.22440 2065.34675 -5858.57115 302.70271 DYNA PROP> 20.74599 -3772.82142 2121.03016 20.40297 1900.65927 DYNA INTERN> 662.76180 904.45579 0.00000 378.11304 294.60670 DYNA EXTERN> -1822.69690 -3723.50170 0.00000 -2552.30987 0.00000 DYNA PRESS> 0.00000 -1267.10618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1210800 2421.60000 -3793.22440 2065.34675 -5858.57115 302.70271 DYNA PROP> 20.74599 -3774.39688 2121.03016 18.82752 1900.65927 DYNA INTERN> 662.76180 904.45579 0.00000 378.11304 294.60670 DYNA EXTERN> -1822.69690 -3723.50170 0.00000 -2552.30987 0.00000 DYNA PRESS> 0.00000 -1267.10618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210800 UPDECI: Nonbond update at step 1210820 UPDECI: Nonbond update at step 1210840 UPDECI: Nonbond update at step 1210860 UPDECI: Nonbond update at step 1210880 DYNA> 1210900 2421.80000 -3793.63393 2071.22134 -5864.85526 303.56371 DYNA PROP> 20.74875 -3772.19280 2126.55142 21.44113 2116.05792 DYNA INTERN> 651.16638 929.72739 0.00000 366.03476 296.00332 DYNA EXTERN> -1860.99309 -3714.11369 0.00000 -2532.68033 0.00000 DYNA PRESS> 0.00000 -1410.70528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1210900 UPDECI: Nonbond update at step 1210920 UPDECI: Nonbond update at step 1210940 UPDECI: Nonbond update at step 1210960 UPDECI: Nonbond update at step 1210980 DYNA> 1211000 2422.00000 -3792.33782 2041.70913 -5834.04695 299.23832 DYNA PROP> 21.20235 -3773.33249 2099.06051 19.00533 2754.20563 DYNA INTERN> 669.20386 958.38673 0.00000 362.38479 286.86204 DYNA EXTERN> -1875.61650 -3701.17543 0.00000 -2534.09245 0.00000 DYNA PRESS> 0.00000 -1836.13709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2422.00000 -3793.30482 2035.28475 -5828.58958 298.29675 AVER PROP> 20.97611 -3774.30645 2092.29062 18.99837 2106.12794 AVER INTERN> 661.06720 944.01654 0.00000 368.21057 297.03726 AVER EXTERN> -1840.14091 -3702.09427 0.00000 -2556.68597 0.00000 AVER PRESS> 0.00000 -1404.08529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2422.00000 1.38595 23.33312 23.89399 3.41976 FLUC PROP> 0.19692 1.04598 22.75777 1.03266 629.65629 FLUC INTERN> 17.33776 18.14672 0.00000 12.72811 11.36050 FLUC EXTERN> 19.61333 21.52242 0.00000 11.47014 0.00000 FLUC PRESS> 0.00000 419.77086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.02043682E-03 3.02043682E-03 E AT STEP 0 : -3775.8182 -3775.8182 CORR. COEFFICIENT : 0.83359886 0.83359886 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1211000 2422.00000 -3792.33782 2041.70913 -5834.04695 299.23832 DYNA PROP> 21.20235 -3780.10512 2099.06051 12.23270 2754.20563 DYNA INTERN> 669.20386 958.38673 0.00000 362.38479 286.86204 DYNA EXTERN> -1875.61650 -3701.17543 0.00000 -2534.09245 0.00000 DYNA PRESS> 0.00000 -1836.13709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211000 UPDECI: Nonbond update at step 1211020 UPDECI: Nonbond update at step 1211040 UPDECI: Nonbond update at step 1211060 UPDECI: Nonbond update at step 1211080 DYNA> 1211100 2422.20000 -3792.35332 2036.51022 -5828.86354 298.47635 DYNA PROP> 20.93898 -3773.53208 2093.82868 18.82124 2985.48140 DYNA INTERN> 661.05252 905.34007 0.00000 393.72412 315.28055 DYNA EXTERN> -1830.59131 -3725.27444 0.00000 -2548.39504 0.00000 DYNA PRESS> 0.00000 -1990.32093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211100 UPDECI: Nonbond update at step 1211120 UPDECI: Nonbond update at step 1211140 UPDECI: Nonbond update at step 1211160 UPDECI: Nonbond update at step 1211180 DYNA> 1211200 2422.40000 -3792.72722 2028.36824 -5821.09546 297.28304 DYNA PROP> 20.75961 -3773.06816 2084.75761 19.65907 1313.28422 DYNA INTERN> 636.85526 959.07172 0.00000 372.57302 313.06782 DYNA EXTERN> -1848.54369 -3709.76399 0.00000 -2544.35560 0.00000 DYNA PRESS> 0.00000 -875.52282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1211200 2422.40000 -3792.72722 2028.36824 -5821.09546 297.28304 DYNA PROP> 20.75961 -3776.53754 2084.75761 16.18968 1313.28422 DYNA INTERN> 636.85526 959.07172 0.00000 372.57302 313.06782 DYNA EXTERN> -1848.54369 -3709.76399 0.00000 -2544.35560 0.00000 DYNA PRESS> 0.00000 -875.52282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211200 UPDECI: Nonbond update at step 1211220 UPDECI: Nonbond update at step 1211240 UPDECI: Nonbond update at step 1211260 UPDECI: Nonbond update at step 1211280 DYNA> 1211300 2422.60000 -3791.25655 2057.53857 -5848.79513 301.55833 DYNA PROP> 20.86433 -3772.81799 2114.40785 18.43856 1345.19747 DYNA INTERN> 666.21565 910.54629 0.00000 395.52423 306.43690 DYNA EXTERN> -1799.80503 -3798.66786 0.00000 -2529.04530 0.00000 DYNA PRESS> 0.00000 -896.79831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211300 UPDECI: Nonbond update at step 1211320 UPDECI: Nonbond update at step 1211340 UPDECI: Nonbond update at step 1211360 UPDECI: Nonbond update at step 1211380 DYNA> 1211400 2422.80000 -3791.18279 2028.84802 -5820.03081 297.35336 DYNA PROP> 20.94134 -3772.34660 2086.57249 18.83619 2498.87413 DYNA INTERN> 692.69947 955.70459 0.00000 359.56206 306.30048 DYNA EXTERN> -1833.20296 -3763.64234 0.00000 -2537.45211 0.00000 DYNA PRESS> 0.00000 -1665.91609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1211400 2422.80000 -3791.18279 2028.84802 -5820.03081 297.35336 DYNA PROP> 20.94134 -3774.02560 2086.57249 17.15719 2498.87413 DYNA INTERN> 692.69947 955.70459 0.00000 359.56206 306.30048 DYNA EXTERN> -1833.20296 -3763.64234 0.00000 -2537.45211 0.00000 DYNA PRESS> 0.00000 -1665.91609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211400 UPDECI: Nonbond update at step 1211420 UPDECI: Nonbond update at step 1211440 UPDECI: Nonbond update at step 1211460 UPDECI: Nonbond update at step 1211480 DYNA> 1211500 2423.00000 -3791.04879 2051.22051 -5842.26930 300.63233 DYNA PROP> 21.17533 -3773.14662 2109.42883 17.90217 3046.44896 DYNA INTERN> 671.86388 924.07164 0.00000 383.77033 304.31625 DYNA EXTERN> -1835.96281 -3734.17892 0.00000 -2556.14967 0.00000 DYNA PRESS> 0.00000 -2030.96597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211500 UPDECI: Nonbond update at step 1211520 UPDECI: Nonbond update at step 1211540 UPDECI: Nonbond update at step 1211560 UPDECI: Nonbond update at step 1211580 DYNA> 1211600 2423.20000 -3793.11574 2066.46421 -5859.57995 302.86649 DYNA PROP> 21.10654 -3774.65897 2124.06425 18.45677 2647.72272 DYNA INTERN> 666.89748 940.95024 0.00000 364.54206 278.42633 DYNA EXTERN> -1850.34608 -3695.20456 0.00000 -2564.84543 0.00000 DYNA PRESS> 0.00000 -1765.14848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1211600 2423.20000 -3793.11574 2066.46421 -5859.57995 302.86649 DYNA PROP> 21.10654 -3766.13281 2124.06425 26.98293 2647.72272 DYNA INTERN> 666.89748 940.95024 0.00000 364.54206 278.42633 DYNA EXTERN> -1850.34608 -3695.20456 0.00000 -2564.84543 0.00000 DYNA PRESS> 0.00000 -1765.14848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211600 UPDECI: Nonbond update at step 1211620 UPDECI: Nonbond update at step 1211640 UPDECI: Nonbond update at step 1211660 UPDECI: Nonbond update at step 1211680 DYNA> 1211700 2423.40000 -3794.19912 2071.91598 -5866.11511 303.66552 DYNA PROP> 20.73845 -3774.02401 2127.94281 20.17511 936.52869 DYNA INTERN> 644.21057 950.93030 0.00000 370.57096 307.26215 DYNA EXTERN> -1863.38003 -3715.95077 0.00000 -2559.75828 0.00000 DYNA PRESS> 0.00000 -624.35246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211700 UPDECI: Nonbond update at step 1211720 UPDECI: Nonbond update at step 1211740 UPDECI: Nonbond update at step 1211760 UPDECI: Nonbond update at step 1211780 DYNA> 1211800 2423.60000 -3791.05881 2000.86802 -5791.92683 293.25254 DYNA PROP> 21.43673 -3773.94319 2060.00102 17.11562 1491.56184 DYNA INTERN> 670.45057 944.71336 0.00000 383.04549 306.66229 DYNA EXTERN> -1829.43552 -3707.52315 0.00000 -2559.83987 0.00000 DYNA PRESS> 0.00000 -994.37456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1211800 2423.60000 -3791.05881 2000.86802 -5791.92683 293.25254 DYNA PROP> 21.43673 -3769.57477 2060.00102 21.48404 1491.56184 DYNA INTERN> 670.45057 944.71336 0.00000 383.04549 306.66229 DYNA EXTERN> -1829.43552 -3707.52315 0.00000 -2559.83987 0.00000 DYNA PRESS> 0.00000 -994.37456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211800 UPDECI: Nonbond update at step 1211820 UPDECI: Nonbond update at step 1211840 UPDECI: Nonbond update at step 1211860 UPDECI: Nonbond update at step 1211880 DYNA> 1211900 2423.80000 -3792.41596 2068.28787 -5860.70383 303.13377 DYNA PROP> 21.01788 -3773.70999 2125.63923 18.70597 2246.06367 DYNA INTERN> 668.65229 931.26175 0.00000 372.20827 300.96833 DYNA EXTERN> -1834.38583 -3743.59194 0.00000 -2555.81670 0.00000 DYNA PRESS> 0.00000 -1497.37578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1211900 UPDECI: Nonbond update at step 1211920 UPDECI: Nonbond update at step 1211940 UPDECI: Nonbond update at step 1211960 UPDECI: Nonbond update at step 1211980 DYNA> 1212000 2424.00000 -3792.64283 2026.45547 -5819.09830 297.00270 DYNA PROP> 20.92257 -3773.18734 2083.28894 19.45549 2084.65593 DYNA INTERN> 666.19657 905.53320 0.00000 416.79347 290.47141 DYNA EXTERN> -1844.11302 -3697.21650 0.00000 -2556.76343 0.00000 DYNA PRESS> 0.00000 -1389.77062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2424.00000 -3792.41994 2040.24415 -5832.66409 299.02361 AVER PROP> 20.98759 -3773.40203 2097.29529 19.01792 2048.11087 AVER INTERN> 660.45737 945.77655 0.00000 376.43152 303.94374 AVER EXTERN> -1841.86232 -3726.70930 0.00000 -2550.70166 0.00000 AVER PRESS> 0.00000 -1365.40725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2424.00000 1.20390 25.80110 26.46571 3.78148 FLUC PROP> 0.21316 0.60813 25.11781 1.13258 799.85947 FLUC INTERN> 19.94854 20.48648 0.00000 14.23209 12.94514 FLUC EXTERN> 16.51477 24.26726 0.00000 9.99331 0.00000 FLUC PRESS> 0.00000 533.23964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.61001597E-04 -6.61001597E-04 E AT STEP 0 : -3773.0712 -3773.0712 CORR. COEFFICIENT : -0.31377166 -0.31377166 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1212000 2424.00000 -3792.64283 2026.45547 -5819.09830 297.00270 DYNA PROP> 20.92257 -3778.80487 2083.28894 13.83796 2084.65593 DYNA INTERN> 666.19657 905.53320 0.00000 416.79347 290.47141 DYNA EXTERN> -1844.11302 -3697.21650 0.00000 -2556.76343 0.00000 DYNA PRESS> 0.00000 -1389.77062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212000 UPDECI: Nonbond update at step 1212020 UPDECI: Nonbond update at step 1212040 UPDECI: Nonbond update at step 1212060 UPDECI: Nonbond update at step 1212080 DYNA> 1212100 2424.20000 -3792.56463 2040.67292 -5833.23756 299.08645 DYNA PROP> 21.11753 -3772.95610 2097.65589 19.60853 1892.28884 DYNA INTERN> 647.62355 924.18098 0.00000 357.80704 317.50169 DYNA EXTERN> -1841.80812 -3685.01092 0.00000 -2553.53178 0.00000 DYNA PRESS> 0.00000 -1261.52589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212100 UPDECI: Nonbond update at step 1212120 UPDECI: Nonbond update at step 1212140 UPDECI: Nonbond update at step 1212160 UPDECI: Nonbond update at step 1212180 DYNA> 1212200 2424.40000 -3793.35319 2029.07785 -5822.43104 297.38705 DYNA PROP> 21.01490 -3773.12606 2086.16635 20.22713 4150.04127 DYNA INTERN> 693.61050 915.65738 0.00000 383.75770 290.65152 DYNA EXTERN> -1849.53866 -3689.47866 0.00000 -2567.09084 0.00000 DYNA PRESS> 0.00000 -2766.69418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1212200 2424.40000 -3793.35319 2029.07785 -5822.43104 297.38705 DYNA PROP> 21.01490 -3770.65357 2086.16635 22.69962 4150.04127 DYNA INTERN> 693.61050 915.65738 0.00000 383.75770 290.65152 DYNA EXTERN> -1849.53866 -3689.47866 0.00000 -2567.09084 0.00000 DYNA PRESS> 0.00000 -2766.69418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212200 UPDECI: Nonbond update at step 1212220 UPDECI: Nonbond update at step 1212240 UPDECI: Nonbond update at step 1212260 UPDECI: Nonbond update at step 1212280 DYNA> 1212300 2424.60000 -3791.01513 2005.06692 -5796.08205 293.86794 DYNA PROP> 21.34728 -3773.14071 2063.91529 17.87442 1529.92213 DYNA INTERN> 683.61769 947.04968 0.00000 373.32978 312.77618 DYNA EXTERN> -1836.90035 -3707.80721 0.00000 -2568.14781 0.00000 DYNA PRESS> 0.00000 -1019.94809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212300 UPDECI: Nonbond update at step 1212320 UPDECI: Nonbond update at step 1212340 UPDECI: Nonbond update at step 1212360 UPDECI: Nonbond update at step 1212380 DYNA> 1212400 2424.80000 -3791.73769 2044.74726 -5836.48495 299.68360 DYNA PROP> 21.05720 -3773.13507 2102.46209 18.60262 1971.23243 DYNA INTERN> 660.00564 941.45531 0.00000 385.36668 302.02026 DYNA EXTERN> -1873.15360 -3683.06597 0.00000 -2569.11329 0.00000 DYNA PRESS> 0.00000 -1314.15495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1212400 2424.80000 -3791.73769 2044.74726 -5836.48495 299.68360 DYNA PROP> 21.05720 -3773.41174 2102.46209 18.32595 1971.23243 DYNA INTERN> 660.00564 941.45531 0.00000 385.36668 302.02026 DYNA EXTERN> -1873.15360 -3683.06597 0.00000 -2569.11329 0.00000 DYNA PRESS> 0.00000 -1314.15495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212400 UPDECI: Nonbond update at step 1212420 UPDECI: Nonbond update at step 1212440 UPDECI: Nonbond update at step 1212460 UPDECI: Nonbond update at step 1212480 DYNA> 1212500 2425.00000 -3791.14975 2042.50375 -5833.65350 299.35478 DYNA PROP> 21.11482 -3773.34158 2101.03470 17.80816 3346.47172 DYNA INTERN> 668.19111 941.26704 0.00000 364.44642 305.86197 DYNA EXTERN> -1833.55681 -3719.53829 0.00000 -2560.32494 0.00000 DYNA PRESS> 0.00000 -2230.98115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212500 UPDECI: Nonbond update at step 1212520 UPDECI: Nonbond update at step 1212540 UPDECI: Nonbond update at step 1212560 UPDECI: Nonbond update at step 1212580 DYNA> 1212600 2425.20000 -3792.22476 2057.21137 -5849.43613 301.51037 DYNA PROP> 21.05677 -3772.57515 2114.45560 19.64960 1635.96102 DYNA INTERN> 649.03855 944.60931 0.00000 354.13506 304.46452 DYNA EXTERN> -1856.08131 -3693.57934 0.00000 -2552.02290 0.00000 DYNA PRESS> 0.00000 -1090.64068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1212600 2425.20000 -3792.22476 2057.21137 -5849.43613 301.51037 DYNA PROP> 21.05677 -3773.53542 2114.45560 18.68934 1635.96102 DYNA INTERN> 649.03855 944.60931 0.00000 354.13506 304.46452 DYNA EXTERN> -1856.08131 -3693.57934 0.00000 -2552.02290 0.00000 DYNA PRESS> 0.00000 -1090.64068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212600 UPDECI: Nonbond update at step 1212620 UPDECI: Nonbond update at step 1212640 UPDECI: Nonbond update at step 1212660 UPDECI: Nonbond update at step 1212680 DYNA> 1212700 2425.40000 -3791.15221 1997.11204 -5788.26424 292.70205 DYNA PROP> 21.12174 -3771.93083 2054.99173 19.22138 2061.48726 DYNA INTERN> 675.56943 960.51200 0.00000 385.56334 300.46599 DYNA EXTERN> -1836.67357 -3736.23197 0.00000 -2537.46946 0.00000 DYNA PRESS> 0.00000 -1374.32484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212700 UPDECI: Nonbond update at step 1212720 UPDECI: Nonbond update at step 1212740 UPDECI: Nonbond update at step 1212760 UPDECI: Nonbond update at step 1212780 DYNA> 1212800 2425.60000 -3791.88581 2045.23041 -5837.11622 299.75441 DYNA PROP> 20.98172 -3771.61091 2101.66646 20.27491 1406.31855 DYNA INTERN> 640.24941 943.93881 0.00000 360.71343 313.32877 DYNA EXTERN> -1848.01230 -3715.11258 0.00000 -2532.22174 0.00000 DYNA PRESS> 0.00000 -937.54570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1212800 2425.60000 -3791.88581 2045.23041 -5837.11622 299.75441 DYNA PROP> 20.98172 -3775.10607 2101.66646 16.77974 1406.31855 DYNA INTERN> 640.24941 943.93881 0.00000 360.71343 313.32877 DYNA EXTERN> -1848.01230 -3715.11258 0.00000 -2532.22174 0.00000 DYNA PRESS> 0.00000 -937.54570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212800 UPDECI: Nonbond update at step 1212820 UPDECI: Nonbond update at step 1212840 UPDECI: Nonbond update at step 1212860 UPDECI: Nonbond update at step 1212880 DYNA> 1212900 2425.80000 -3790.59458 2062.82596 -5853.42053 302.33326 DYNA PROP> 21.18392 -3771.93699 2120.64438 18.65759 2307.58905 DYNA INTERN> 663.14948 920.44885 0.00000 353.05854 286.26114 DYNA EXTERN> -1840.00960 -3695.38314 0.00000 -2540.94581 0.00000 DYNA PRESS> 0.00000 -1538.39270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1212900 UPDECI: Nonbond update at step 1212920 UPDECI: Nonbond update at step 1212940 UPDECI: Nonbond update at step 1212960 UPDECI: Nonbond update at step 1212980 DYNA> 1213000 2426.00000 -3791.30026 2050.81023 -5842.11049 300.57220 DYNA PROP> 20.79831 -3771.68517 2107.41561 19.61510 1338.98807 DYNA INTERN> 661.10139 955.89622 0.00000 374.48232 294.82069 DYNA EXTERN> -1859.19895 -3724.15166 0.00000 -2545.06051 0.00000 DYNA PRESS> 0.00000 -892.65871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2426.00000 -3791.70797 2038.79009 -5830.49807 298.81050 AVER PROP> 21.06481 -3772.53483 2096.30559 19.17315 2068.50405 AVER INTERN> 661.65956 937.08199 0.00000 374.55114 302.70604 AVER EXTERN> -1848.08485 -3707.05733 0.00000 -2551.35461 0.00000 AVER PRESS> 0.00000 -1379.00270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2426.00000 1.16981 24.68599 25.34041 3.61804 FLUC PROP> 0.20735 0.61134 24.09406 1.08125 825.12058 FLUC INTERN> 18.41011 19.05643 0.00000 13.94404 13.32108 FLUC EXTERN> 16.06087 15.90121 0.00000 11.76487 0.00000 FLUC PRESS> 0.00000 550.08039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82089407E-03 1.82089407E-03 E AT STEP 0 : -3773.4462 -3773.4462 CORR. COEFFICIENT : 0.85982449 0.85982449 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1213000 2426.00000 -3791.30026 2050.81023 -5842.11049 300.57220 DYNA PROP> 20.79831 -3772.48093 2107.41561 18.81934 1338.98807 DYNA INTERN> 661.10139 955.89622 0.00000 374.48232 294.82069 DYNA EXTERN> -1859.19895 -3724.15166 0.00000 -2545.06051 0.00000 DYNA PRESS> 0.00000 -892.65871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213000 UPDECI: Nonbond update at step 1213020 UPDECI: Nonbond update at step 1213040 UPDECI: Nonbond update at step 1213060 UPDECI: Nonbond update at step 1213080 DYNA> 1213100 2426.20000 -3791.04124 2020.26011 -5811.30135 296.09469 DYNA PROP> 20.97170 -3772.65739 2078.09709 18.38385 2605.41241 DYNA INTERN> 675.16931 946.85801 0.00000 391.88462 295.31097 DYNA EXTERN> -1841.11653 -3719.23692 0.00000 -2560.17081 0.00000 DYNA PRESS> 0.00000 -1736.94161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213100 UPDECI: Nonbond update at step 1213120 UPDECI: Nonbond update at step 1213140 UPDECI: Nonbond update at step 1213160 UPDECI: Nonbond update at step 1213180 DYNA> 1213200 2426.40000 -3792.04289 2047.53911 -5839.58199 300.09278 DYNA PROP> 20.87069 -3772.21274 2103.80253 19.83015 1687.28909 DYNA INTERN> 653.79289 939.76071 0.00000 380.45540 290.08231 DYNA EXTERN> -1844.75939 -3697.90722 0.00000 -2561.00669 0.00000 DYNA PRESS> 0.00000 -1124.85939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1213200 2426.40000 -3792.04289 2047.53911 -5839.58199 300.09278 DYNA PROP> 20.87069 -3771.66683 2103.80253 20.37606 1687.28909 DYNA INTERN> 653.79289 939.76071 0.00000 380.45540 290.08231 DYNA EXTERN> -1844.75939 -3697.90722 0.00000 -2561.00669 0.00000 DYNA PRESS> 0.00000 -1124.85939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213200 UPDECI: Nonbond update at step 1213220 UPDECI: Nonbond update at step 1213240 UPDECI: Nonbond update at step 1213260 UPDECI: Nonbond update at step 1213280 DYNA> 1213300 2426.60000 -3791.29520 2070.11777 -5861.41297 303.40197 DYNA PROP> 20.92826 -3772.31045 2126.61625 18.98475 -47.77439 DYNA INTERN> 633.60207 971.43779 0.00000 343.74307 281.15213 DYNA EXTERN> -1840.38149 -3690.28352 0.00000 -2560.68303 0.00000 DYNA PRESS> 0.00000 31.84959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213300 UPDECI: Nonbond update at step 1213320 UPDECI: Nonbond update at step 1213340 UPDECI: Nonbond update at step 1213360 UPDECI: Nonbond update at step 1213380 DYNA> 1213400 2426.80000 -3789.76791 2024.51314 -5814.28105 296.71803 DYNA PROP> 21.32412 -3771.83708 2083.21643 17.93083 3531.80472 DYNA INTERN> 681.13419 954.72885 0.00000 375.12152 288.41127 DYNA EXTERN> -1859.61529 -3697.89754 0.00000 -2556.16406 0.00000 DYNA PRESS> 0.00000 -2354.53648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1213400 2426.80000 -3789.76791 2024.51314 -5814.28105 296.71803 DYNA PROP> 21.32412 -3772.83673 2083.21643 16.93119 3531.80472 DYNA INTERN> 681.13419 954.72885 0.00000 375.12152 288.41127 DYNA EXTERN> -1859.61529 -3697.89754 0.00000 -2556.16406 0.00000 DYNA PRESS> 0.00000 -2354.53648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213400 UPDECI: Nonbond update at step 1213420 UPDECI: Nonbond update at step 1213440 UPDECI: Nonbond update at step 1213460 UPDECI: Nonbond update at step 1213480 DYNA> 1213500 2427.00000 -3789.02043 2012.11002 -5801.13045 294.90020 DYNA PROP> 21.20120 -3771.56813 2071.34343 17.45230 3049.43910 DYNA INTERN> 662.69379 982.86717 0.00000 389.12198 296.08322 DYNA EXTERN> -1870.24915 -3712.24062 0.00000 -2549.40683 0.00000 DYNA PRESS> 0.00000 -2032.95940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213500 UPDECI: Nonbond update at step 1213520 UPDECI: Nonbond update at step 1213540 UPDECI: Nonbond update at step 1213560 UPDECI: Nonbond update at step 1213580 DYNA> 1213600 2427.20000 -3790.13566 2027.15804 -5817.29370 297.10567 DYNA PROP> 21.08178 -3770.88811 2085.32115 19.24754 2506.95931 DYNA INTERN> 663.32371 959.88439 0.00000 362.04440 303.35378 DYNA EXTERN> -1863.22767 -3693.35026 0.00000 -2549.32205 0.00000 DYNA PRESS> 0.00000 -1671.30621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1213600 2427.20000 -3790.13566 2027.15804 -5817.29370 297.10567 DYNA PROP> 21.08178 -3770.04846 2085.32115 20.08720 2506.95931 DYNA INTERN> 663.32371 959.88439 0.00000 362.04440 303.35378 DYNA EXTERN> -1863.22767 -3693.35026 0.00000 -2549.32205 0.00000 DYNA PRESS> 0.00000 -1671.30621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213600 UPDECI: Nonbond update at step 1213620 UPDECI: Nonbond update at step 1213640 UPDECI: Nonbond update at step 1213660 UPDECI: Nonbond update at step 1213680 DYNA> 1213700 2427.40000 -3787.35123 1963.89475 -5751.24598 287.83364 DYNA PROP> 21.70762 -3771.30384 2024.81570 16.04739 1240.77043 DYNA INTERN> 680.58098 964.97896 0.00000 377.83994 309.70063 DYNA EXTERN> -1862.69336 -3663.00140 0.00000 -2558.65173 0.00000 DYNA PRESS> 0.00000 -827.18028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213700 UPDECI: Nonbond update at step 1213720 UPDECI: Nonbond update at step 1213740 UPDECI: Nonbond update at step 1213760 UPDECI: Nonbond update at step 1213780 DYNA> 1213800 2427.60000 -3791.36807 2005.57476 -5796.94283 293.94237 DYNA PROP> 21.15969 -3770.26147 2062.91469 21.10660 2961.27697 DYNA INTERN> 709.36604 929.35379 0.00000 370.17381 305.94530 DYNA EXTERN> -1862.48548 -3700.76635 0.00000 -2548.52993 0.00000 DYNA PRESS> 0.00000 -1974.18465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1213800 2427.60000 -3791.36807 2005.57476 -5796.94283 293.94237 DYNA PROP> 21.15969 -3765.27389 2062.91469 26.09418 2961.27697 DYNA INTERN> 709.36604 929.35379 0.00000 370.17381 305.94530 DYNA EXTERN> -1862.48548 -3700.76635 0.00000 -2548.52993 0.00000 DYNA PRESS> 0.00000 -1974.18465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213800 UPDECI: Nonbond update at step 1213820 UPDECI: Nonbond update at step 1213840 UPDECI: Nonbond update at step 1213860 UPDECI: Nonbond update at step 1213880 DYNA> 1213900 2427.80000 -3786.71218 2013.68628 -5800.39847 295.13122 DYNA PROP> 21.49096 -3769.24925 2074.27204 17.46293 3100.62521 DYNA INTERN> 694.17507 942.19793 0.00000 391.45175 317.45068 DYNA EXTERN> -1891.14537 -3720.00205 0.00000 -2534.52648 0.00000 DYNA PRESS> 0.00000 -2067.08348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1213900 UPDECI: Nonbond update at step 1213920 UPDECI: Nonbond update at step 1213940 UPDECI: Nonbond update at step 1213960 UPDECI: Nonbond update at step 1213980 DYNA> 1214000 2428.00000 -3788.58299 2054.94660 -5843.52959 301.17844 DYNA PROP> 21.31123 -3768.45596 2113.44579 20.12703 2286.08591 DYNA INTERN> 679.13667 899.35990 0.00000 383.20597 302.71636 DYNA EXTERN> -1869.81217 -3708.68750 0.00000 -2529.44881 0.00000 DYNA PRESS> 0.00000 -1524.05727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2428.00000 -3790.26623 2037.94999 -5828.21622 298.68737 AVER PROP> 21.10380 -3771.03401 2095.64661 19.23222 2128.33302 AVER INTERN> 662.29025 945.64541 0.00000 376.76864 298.96402 AVER EXTERN> -1854.29614 -3706.22678 0.00000 -2551.36163 0.00000 AVER PRESS> 0.00000 -1418.88868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2428.00000 1.46109 24.45281 25.20488 3.58387 FLUC PROP> 0.25465 1.23889 23.73450 1.15756 688.76913 FLUC INTERN> 18.52508 19.60016 0.00000 12.59553 12.54283 FLUC EXTERN> 17.91160 18.26018 0.00000 10.92873 0.00000 FLUC PRESS> 0.00000 459.17942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.95980728E-03 3.95980728E-03 E AT STEP 0 : -3773.0159 -3773.0159 CORR. COEFFICIENT : 0.92267814 0.92267814 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1214000 2428.00000 -3788.58299 2054.94660 -5843.52959 301.17844 DYNA PROP> 21.31123 -3764.49171 2113.44579 24.09128 2286.08591 DYNA INTERN> 679.13667 899.35990 0.00000 383.20597 302.71636 DYNA EXTERN> -1869.81217 -3708.68750 0.00000 -2529.44881 0.00000 DYNA PRESS> 0.00000 -1524.05727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214000 UPDECI: Nonbond update at step 1214020 UPDECI: Nonbond update at step 1214040 UPDECI: Nonbond update at step 1214060 UPDECI: Nonbond update at step 1214080 DYNA> 1214100 2428.20000 -3788.40619 2070.64975 -5859.05594 303.47993 DYNA PROP> 21.07130 -3767.89385 2128.08438 20.51234 1161.32508 DYNA INTERN> 666.93484 919.02715 0.00000 365.29224 294.11937 DYNA EXTERN> -1865.08114 -3723.87165 0.00000 -2515.47674 0.00000 DYNA PRESS> 0.00000 -774.21672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214100 UPDECI: Nonbond update at step 1214120 UPDECI: Nonbond update at step 1214140 UPDECI: Nonbond update at step 1214160 UPDECI: Nonbond update at step 1214180 DYNA> 1214200 2428.40000 -3786.67377 2028.77541 -5815.44918 297.34272 DYNA PROP> 21.26264 -3768.67456 2087.48722 17.99921 2543.80960 DYNA INTERN> 679.97876 963.97358 0.00000 365.17911 303.04619 DYNA EXTERN> -1882.33890 -3702.89940 0.00000 -2542.38851 0.00000 DYNA PRESS> 0.00000 -1695.87307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1214200 2428.40000 -3786.67377 2028.77541 -5815.44918 297.34272 DYNA PROP> 21.26264 -3769.22820 2087.48722 17.44557 2543.80960 DYNA INTERN> 679.97876 963.97358 0.00000 365.17911 303.04619 DYNA EXTERN> -1882.33890 -3702.89940 0.00000 -2542.38851 0.00000 DYNA PRESS> 0.00000 -1695.87307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214200 UPDECI: Nonbond update at step 1214220 UPDECI: Nonbond update at step 1214240 UPDECI: Nonbond update at step 1214260 UPDECI: Nonbond update at step 1214280 DYNA> 1214300 2428.60000 -3788.00910 2019.30382 -5807.31292 295.95454 DYNA PROP> 21.34754 -3769.76273 2078.11731 18.24636 2866.31246 DYNA INTERN> 698.71579 903.76158 0.00000 383.71573 308.25859 DYNA EXTERN> -1823.30729 -3711.56407 0.00000 -2566.89325 0.00000 DYNA PRESS> 0.00000 -1910.87497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214300 UPDECI: Nonbond update at step 1214320 UPDECI: Nonbond update at step 1214340 UPDECI: Nonbond update at step 1214360 UPDECI: Nonbond update at step 1214380 DYNA> 1214400 2428.80000 -3788.78341 1997.05840 -5785.84181 292.69419 DYNA PROP> 21.52080 -3770.48169 2056.57470 18.30171 2640.67263 DYNA INTERN> 698.06413 963.47329 0.00000 347.28754 302.18012 DYNA EXTERN> -1861.46677 -3653.47883 0.00000 -2581.90128 0.00000 DYNA PRESS> 0.00000 -1760.44842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1214400 2428.80000 -3788.78341 1997.05840 -5785.84181 292.69419 DYNA PROP> 21.52080 -3767.73677 2056.57470 21.04664 2640.67263 DYNA INTERN> 698.06413 963.47329 0.00000 347.28754 302.18012 DYNA EXTERN> -1861.46677 -3653.47883 0.00000 -2581.90128 0.00000 DYNA PRESS> 0.00000 -1760.44842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214400 UPDECI: Nonbond update at step 1214420 UPDECI: Nonbond update at step 1214440 UPDECI: Nonbond update at step 1214460 UPDECI: Nonbond update at step 1214480 DYNA> 1214500 2429.00000 -3789.13644 1994.02739 -5783.16382 292.24996 DYNA PROP> 21.39316 -3770.88286 2053.42762 18.25358 2635.45844 DYNA INTERN> 684.88638 932.41717 0.00000 388.93935 304.66510 DYNA EXTERN> -1838.06619 -3688.22462 0.00000 -2567.78100 0.00000 DYNA PRESS> 0.00000 -1756.97230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214500 UPDECI: Nonbond update at step 1214520 UPDECI: Nonbond update at step 1214540 UPDECI: Nonbond update at step 1214560 UPDECI: Nonbond update at step 1214580 DYNA> 1214600 2429.20000 -3789.48101 2001.62731 -5791.10833 293.36382 DYNA PROP> 21.20807 -3769.78967 2059.60008 19.69135 1371.80811 DYNA INTERN> 678.28348 963.69740 0.00000 378.02768 310.59825 DYNA EXTERN> -1874.81274 -3691.76425 0.00000 -2555.13815 0.00000 DYNA PRESS> 0.00000 -914.53874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1214600 2429.20000 -3789.48101 2001.62731 -5791.10833 293.36382 DYNA PROP> 21.20807 -3765.90410 2059.60008 23.57691 1371.80811 DYNA INTERN> 678.28348 963.69740 0.00000 378.02768 310.59825 DYNA EXTERN> -1874.81274 -3691.76425 0.00000 -2555.13815 0.00000 DYNA PRESS> 0.00000 -914.53874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214600 UPDECI: Nonbond update at step 1214620 UPDECI: Nonbond update at step 1214640 UPDECI: Nonbond update at step 1214660 UPDECI: Nonbond update at step 1214680 DYNA> 1214700 2429.40000 -3787.90324 2056.93122 -5844.83446 301.46931 DYNA PROP> 21.11704 -3769.20853 2115.38941 18.69471 1574.17222 DYNA INTERN> 661.82269 952.14133 0.00000 373.94750 280.08005 DYNA EXTERN> -1853.34784 -3725.34133 0.00000 -2534.13687 0.00000 DYNA PRESS> 0.00000 -1049.44814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214700 UPDECI: Nonbond update at step 1214720 UPDECI: Nonbond update at step 1214740 UPDECI: Nonbond update at step 1214760 UPDECI: Nonbond update at step 1214780 DYNA> 1214800 2429.60000 -3787.31672 1988.64678 -5775.96350 291.46136 DYNA PROP> 21.27578 -3768.83750 2046.97730 18.47922 1938.69559 DYNA INTERN> 682.46916 944.07092 0.00000 395.37269 309.21635 DYNA EXTERN> -1830.89596 -3738.32273 0.00000 -2537.87393 0.00000 DYNA PRESS> 0.00000 -1292.46373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1214800 2429.60000 -3787.31672 1988.64678 -5775.96350 291.46136 DYNA PROP> 21.27578 -3760.47382 2046.97730 26.84290 1938.69559 DYNA INTERN> 682.46916 944.07092 0.00000 395.37269 309.21635 DYNA EXTERN> -1830.89596 -3738.32273 0.00000 -2537.87393 0.00000 DYNA PRESS> 0.00000 -1292.46373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214800 UPDECI: Nonbond update at step 1214820 UPDECI: Nonbond update at step 1214840 UPDECI: Nonbond update at step 1214860 UPDECI: Nonbond update at step 1214880 DYNA> 1214900 2429.80000 -3788.53611 2087.47053 -5876.00664 305.94523 DYNA PROP> 20.94249 -3768.09530 2144.18990 20.44082 2619.20743 DYNA INTERN> 659.44440 939.46962 0.00000 358.15679 294.63195 DYNA EXTERN> -1872.25099 -3713.29119 0.00000 -2542.16721 0.00000 DYNA PRESS> 0.00000 -1746.13829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1214900 UPDECI: Nonbond update at step 1214920 UPDECI: Nonbond update at step 1214940 UPDECI: Nonbond update at step 1214960 UPDECI: Nonbond update at step 1214980 DYNA> 1215000 2430.00000 -3788.41566 2054.06775 -5842.48342 301.04963 DYNA PROP> 21.04330 -3768.28047 2111.62825 20.13520 1408.86951 DYNA INTERN> 654.07378 950.17741 0.00000 373.58986 289.70895 DYNA EXTERN> -1859.39689 -3714.23765 0.00000 -2536.39888 0.00000 DYNA PRESS> 0.00000 -939.24634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2430.00000 -3788.56842 2039.42608 -5827.99450 298.90371 AVER PROP> 21.18656 -3769.20146 2097.53186 19.36696 2104.09191 AVER INTERN> 666.29199 938.74428 0.00000 372.44399 300.27230 AVER EXTERN> -1847.08755 -3712.78536 0.00000 -2545.87413 0.00000 AVER PRESS> 0.00000 -1402.72794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2430.00000 1.38562 27.68290 27.88710 4.05728 FLUC PROP> 0.21077 0.94907 27.12363 1.08277 747.87286 FLUC INTERN> 17.24408 19.77523 0.00000 13.12402 12.37315 FLUC EXTERN> 18.78522 23.95516 0.00000 19.38765 0.00000 FLUC PRESS> 0.00000 498.58191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.90078182E-05 5.90078182E-05 E AT STEP 0 : -3769.2310 -3769.2310 CORR. COEFFICIENT : 1.79481543E-02 1.79481543E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1215000 2430.00000 -3788.41566 2054.06775 -5842.48342 301.04963 DYNA PROP> 21.04330 -3770.31442 2111.62825 18.10125 1408.86951 DYNA INTERN> 654.07378 950.17741 0.00000 373.58986 289.70895 DYNA EXTERN> -1859.39689 -3714.23765 0.00000 -2536.39888 0.00000 DYNA PRESS> 0.00000 -939.24634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215000 UPDECI: Nonbond update at step 1215020 UPDECI: Nonbond update at step 1215040 UPDECI: Nonbond update at step 1215060 UPDECI: Nonbond update at step 1215080 DYNA> 1215100 2430.20000 -3786.96225 2041.98501 -5828.94726 299.27875 DYNA PROP> 21.44658 -3768.88947 2101.54318 18.07278 2167.55484 DYNA INTERN> 678.79362 960.62986 0.00000 366.04080 286.38753 DYNA EXTERN> -1870.67351 -3716.29947 0.00000 -2533.82610 0.00000 DYNA PRESS> 0.00000 -1445.03656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215100 UPDECI: Nonbond update at step 1215120 UPDECI: Nonbond update at step 1215140 UPDECI: Nonbond update at step 1215160 UPDECI: Nonbond update at step 1215180 DYNA> 1215200 2430.40000 -3787.50249 2007.28354 -5794.78602 294.19281 DYNA PROP> 21.20588 -3768.88822 2065.61129 18.61427 2040.86505 DYNA INTERN> 663.27585 952.51642 0.00000 375.64892 309.58797 DYNA EXTERN> -1841.18551 -3709.58987 0.00000 -2545.03980 0.00000 DYNA PRESS> 0.00000 -1360.57670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1215200 2430.40000 -3787.50249 2007.28354 -5794.78602 294.19281 DYNA PROP> 21.20588 -3770.35356 2065.61129 17.14893 2040.86505 DYNA INTERN> 663.27585 952.51642 0.00000 375.64892 309.58797 DYNA EXTERN> -1841.18551 -3709.58987 0.00000 -2545.03980 0.00000 DYNA PRESS> 0.00000 -1360.57670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215200 UPDECI: Nonbond update at step 1215220 UPDECI: Nonbond update at step 1215240 UPDECI: Nonbond update at step 1215260 UPDECI: Nonbond update at step 1215280 DYNA> 1215300 2430.60000 -3786.93446 2043.57767 -5830.51213 299.51218 DYNA PROP> 21.17005 -3768.44138 2102.34977 18.49308 2112.12789 DYNA INTERN> 656.08239 942.70858 0.00000 362.21502 302.24959 DYNA EXTERN> -1836.92294 -3721.08114 0.00000 -2535.76363 0.00000 DYNA PRESS> 0.00000 -1408.08526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215300 UPDECI: Nonbond update at step 1215320 UPDECI: Nonbond update at step 1215340 UPDECI: Nonbond update at step 1215360 UPDECI: Nonbond update at step 1215380 DYNA> 1215400 2430.80000 -3786.30279 2026.14724 -5812.45002 296.95753 DYNA PROP> 21.34547 -3769.58535 2086.21789 16.71744 1551.13822 DYNA INTERN> 643.08418 981.19131 0.00000 348.00335 307.57229 DYNA EXTERN> -1843.88722 -3697.82144 0.00000 -2550.59250 0.00000 DYNA PRESS> 0.00000 -1034.09214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1215400 2430.80000 -3786.30279 2026.14724 -5812.45002 296.95753 DYNA PROP> 21.34547 -3768.70067 2086.21789 17.60211 1551.13822 DYNA INTERN> 643.08418 981.19131 0.00000 348.00335 307.57229 DYNA EXTERN> -1843.88722 -3697.82144 0.00000 -2550.59250 0.00000 DYNA PRESS> 0.00000 -1034.09214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215400 UPDECI: Nonbond update at step 1215420 UPDECI: Nonbond update at step 1215440 UPDECI: Nonbond update at step 1215460 UPDECI: Nonbond update at step 1215480 DYNA> 1215500 2431.00000 -3789.87157 2071.95719 -5861.82875 303.67156 DYNA PROP> 20.94395 -3769.89430 2128.85337 19.97727 3096.72291 DYNA INTERN> 632.46748 955.95088 0.00000 372.42788 301.90157 DYNA EXTERN> -1882.69708 -3675.53304 0.00000 -2566.34645 0.00000 DYNA PRESS> 0.00000 -2064.48194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215500 UPDECI: Nonbond update at step 1215520 UPDECI: Nonbond update at step 1215540 UPDECI: Nonbond update at step 1215560 UPDECI: Nonbond update at step 1215580 DYNA> 1215600 2431.20000 -3788.14670 2013.77298 -5801.91968 295.14392 DYNA PROP> 21.13666 -3770.08417 2072.59429 18.06253 3448.78480 DYNA INTERN> 670.89600 968.64282 0.00000 350.96837 299.42705 DYNA EXTERN> -1840.74924 -3688.24910 0.00000 -2562.85558 0.00000 DYNA PRESS> 0.00000 -2299.18987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1215600 2431.20000 -3788.14670 2013.77298 -5801.91968 295.14392 DYNA PROP> 21.13666 -3764.38962 2072.59429 23.75708 3448.78480 DYNA INTERN> 670.89600 968.64282 0.00000 350.96837 299.42705 DYNA EXTERN> -1840.74924 -3688.24910 0.00000 -2562.85558 0.00000 DYNA PRESS> 0.00000 -2299.18987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215600 UPDECI: Nonbond update at step 1215620 UPDECI: Nonbond update at step 1215640 UPDECI: Nonbond update at step 1215660 UPDECI: Nonbond update at step 1215680 DYNA> 1215700 2431.40000 -3790.00993 2053.61696 -5843.62688 300.98356 DYNA PROP> 20.86253 -3770.27118 2110.51012 19.73874 2001.55269 DYNA INTERN> 663.03441 932.04524 0.00000 366.00081 296.43885 DYNA EXTERN> -1849.22729 -3694.20228 0.00000 -2557.71663 0.00000 DYNA PRESS> 0.00000 -1334.36846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215700 UPDECI: Nonbond update at step 1215720 UPDECI: Nonbond update at step 1215740 UPDECI: Nonbond update at step 1215760 UPDECI: Nonbond update at step 1215780 DYNA> 1215800 2431.60000 -3789.19662 2036.47633 -5825.67295 298.47139 DYNA PROP> 21.19842 -3769.35433 2093.81078 19.84230 1705.62215 DYNA INTERN> 676.77856 904.92680 0.00000 382.56610 285.65949 DYNA EXTERN> -1811.37991 -3718.42870 0.00000 -2545.79530 0.00000 DYNA PRESS> 0.00000 -1137.08143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1215800 2431.60000 -3789.19662 2036.47633 -5825.67295 298.47139 DYNA PROP> 21.19842 -3768.16072 2093.81078 21.03591 1705.62215 DYNA INTERN> 676.77856 904.92680 0.00000 382.56610 285.65949 DYNA EXTERN> -1811.37991 -3718.42870 0.00000 -2545.79530 0.00000 DYNA PRESS> 0.00000 -1137.08143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215800 UPDECI: Nonbond update at step 1215820 UPDECI: Nonbond update at step 1215840 UPDECI: Nonbond update at step 1215860 UPDECI: Nonbond update at step 1215880 DYNA> 1215900 2431.80000 -3785.27534 2003.62835 -5788.90369 293.65710 DYNA PROP> 21.43086 -3769.03323 2064.13567 16.24211 1872.37157 DYNA INTERN> 643.96411 987.49301 0.00000 377.99715 290.73572 DYNA EXTERN> -1825.01406 -3713.59977 0.00000 -2550.47984 0.00000 DYNA PRESS> 0.00000 -1248.24772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1215900 UPDECI: Nonbond update at step 1215920 UPDECI: Nonbond update at step 1215940 UPDECI: Nonbond update at step 1215960 UPDECI: Nonbond update at step 1215980 DYNA> 1216000 2432.00000 -3787.98188 2016.11209 -5804.09398 295.48675 DYNA PROP> 20.87105 -3767.76100 2073.09057 20.22089 2863.82927 DYNA INTERN> 646.90771 941.23934 0.00000 382.21227 305.41930 DYNA EXTERN> -1835.03687 -3697.71033 0.00000 -2547.12540 0.00000 DYNA PRESS> 0.00000 -1909.21952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2432.00000 -3788.46442 2034.82374 -5823.28815 298.22918 AVER PROP> 21.08319 -3769.17973 2092.66973 19.28469 2087.07500 AVER INTERN> 661.26421 943.45404 0.00000 371.13431 298.67982 AVER EXTERN> -1842.62980 -3705.59277 0.00000 -2549.59796 0.00000 AVER PRESS> 0.00000 -1391.38334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2432.00000 1.35413 24.90213 25.65408 3.64972 FLUC PROP> 0.23519 0.68355 24.20470 1.30234 749.45451 FLUC INTERN> 18.39990 21.73465 0.00000 12.82378 10.47580 FLUC EXTERN> 19.85606 19.50590 0.00000 10.67146 0.00000 FLUC PRESS> 0.00000 499.63634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.63262609E-04 -6.63262609E-04 E AT STEP 0 : -3768.8478 -3768.8478 CORR. COEFFICIENT : -0.28010827 -0.28010827 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1216000 2432.00000 -3787.98188 2016.11209 -5804.09398 295.48675 DYNA PROP> 20.87105 -3762.14401 2073.09057 25.83788 2863.82927 DYNA INTERN> 646.90771 941.23934 0.00000 382.21227 305.41930 DYNA EXTERN> -1835.03687 -3697.71033 0.00000 -2547.12540 0.00000 DYNA PRESS> 0.00000 -1909.21952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216000 UPDECI: Nonbond update at step 1216020 UPDECI: Nonbond update at step 1216040 UPDECI: Nonbond update at step 1216060 UPDECI: Nonbond update at step 1216080 DYNA> 1216100 2432.20000 -3786.28610 2046.70612 -5832.99222 299.97069 DYNA PROP> 21.12918 -3768.11842 2105.67777 18.16767 1653.27703 DYNA INTERN> 646.15325 945.77792 0.00000 387.88473 289.70905 DYNA EXTERN> -1835.63172 -3723.54174 0.00000 -2543.34371 0.00000 DYNA PRESS> 0.00000 -1102.18468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216100 UPDECI: Nonbond update at step 1216120 UPDECI: Nonbond update at step 1216140 UPDECI: Nonbond update at step 1216160 UPDECI: Nonbond update at step 1216180 DYNA> 1216200 2432.40000 -3787.71192 2049.62201 -5837.33393 300.39805 DYNA PROP> 20.78650 -3767.42443 2106.21880 20.28749 1256.82853 DYNA INTERN> 651.58547 928.78930 0.00000 380.85754 295.03255 DYNA EXTERN> -1859.18043 -3702.12077 0.00000 -2532.29759 0.00000 DYNA PRESS> 0.00000 -837.88569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1216200 2432.40000 -3787.71192 2049.62201 -5837.33393 300.39805 DYNA PROP> 20.78650 -3765.91794 2106.21880 21.79398 1256.82853 DYNA INTERN> 651.58547 928.78930 0.00000 380.85754 295.03255 DYNA EXTERN> -1859.18043 -3702.12077 0.00000 -2532.29759 0.00000 DYNA PRESS> 0.00000 -837.88569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216200 UPDECI: Nonbond update at step 1216220 UPDECI: Nonbond update at step 1216240 UPDECI: Nonbond update at step 1216260 UPDECI: Nonbond update at step 1216280 DYNA> 1216300 2432.60000 -3785.77496 2021.71308 -5807.48804 296.30765 DYNA PROP> 21.23258 -3767.50406 2080.19572 18.27091 775.64852 DYNA INTERN> 641.84628 976.84794 0.00000 382.01310 290.83123 DYNA EXTERN> -1867.92780 -3687.74960 0.00000 -2543.34920 0.00000 DYNA PRESS> 0.00000 -517.09901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216300 UPDECI: Nonbond update at step 1216320 UPDECI: Nonbond update at step 1216340 UPDECI: Nonbond update at step 1216360 UPDECI: Nonbond update at step 1216380 DYNA> 1216400 2432.80000 -3784.07333 2039.84353 -5823.91687 298.96489 DYNA PROP> 21.48745 -3766.96158 2099.99220 17.11175 2325.42118 DYNA INTERN> 674.37534 910.09761 0.00000 402.30028 311.49836 DYNA EXTERN> -1869.70627 -3702.58363 0.00000 -2549.89856 0.00000 DYNA PRESS> 0.00000 -1550.28079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1216400 2432.80000 -3784.07333 2039.84353 -5823.91687 298.96489 DYNA PROP> 21.48745 -3766.27281 2099.99220 17.80052 2325.42118 DYNA INTERN> 674.37534 910.09761 0.00000 402.30028 311.49836 DYNA EXTERN> -1869.70627 -3702.58363 0.00000 -2549.89856 0.00000 DYNA PRESS> 0.00000 -1550.28079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216400 UPDECI: Nonbond update at step 1216420 UPDECI: Nonbond update at step 1216440 UPDECI: Nonbond update at step 1216460 UPDECI: Nonbond update at step 1216480 DYNA> 1216500 2433.00000 -3786.70111 2032.28317 -5818.98428 297.85683 DYNA PROP> 21.19876 -3767.76743 2091.42600 18.93367 2005.13468 DYNA INTERN> 665.65570 944.40921 0.00000 379.01338 286.29954 DYNA EXTERN> -1819.22839 -3712.19946 0.00000 -2562.93426 0.00000 DYNA PRESS> 0.00000 -1336.75645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216500 UPDECI: Nonbond update at step 1216520 UPDECI: Nonbond update at step 1216540 UPDECI: Nonbond update at step 1216560 UPDECI: Nonbond update at step 1216580 DYNA> 1216600 2433.20000 -3787.59453 2075.17654 -5862.77106 304.14339 DYNA PROP> 21.10534 -3767.36991 2133.14092 20.22461 2688.37683 DYNA INTERN> 686.38887 900.11266 0.00000 358.11142 279.38546 DYNA EXTERN> -1816.06836 -3713.10493 0.00000 -2557.59617 0.00000 DYNA PRESS> 0.00000 -1792.25122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1216600 2433.20000 -3787.59453 2075.17654 -5862.77106 304.14339 DYNA PROP> 21.10534 -3767.36756 2133.14092 20.22697 2688.37683 DYNA INTERN> 686.38887 900.11266 0.00000 358.11142 279.38546 DYNA EXTERN> -1816.06836 -3713.10493 0.00000 -2557.59617 0.00000 DYNA PRESS> 0.00000 -1792.25122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216600 UPDECI: Nonbond update at step 1216620 UPDECI: Nonbond update at step 1216640 UPDECI: Nonbond update at step 1216660 UPDECI: Nonbond update at step 1216680 DYNA> 1216700 2433.40000 -3788.10867 2050.86314 -5838.97181 300.57996 DYNA PROP> 21.07477 -3766.37205 2108.27858 21.73662 1480.62158 DYNA INTERN> 636.66075 961.87379 0.00000 339.92833 317.80694 DYNA EXTERN> -1837.41247 -3725.92661 0.00000 -2531.90253 0.00000 DYNA PRESS> 0.00000 -987.08105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216700 UPDECI: Nonbond update at step 1216720 UPDECI: Nonbond update at step 1216740 UPDECI: Nonbond update at step 1216760 UPDECI: Nonbond update at step 1216780 DYNA> 1216800 2433.60000 -3785.37502 2055.81705 -5841.19208 301.30601 DYNA PROP> 21.51025 -3766.34640 2115.56232 19.02862 2765.36028 DYNA INTERN> 674.66875 922.94635 0.00000 374.17340 292.76504 DYNA EXTERN> -1864.58833 -3697.76569 0.00000 -2543.39160 0.00000 DYNA PRESS> 0.00000 -1843.57352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1216800 2433.60000 -3785.37502 2055.81705 -5841.19208 301.30601 DYNA PROP> 21.51025 -3765.77236 2115.56232 19.60266 2765.36028 DYNA INTERN> 674.66875 922.94635 0.00000 374.17340 292.76504 DYNA EXTERN> -1864.58833 -3697.76569 0.00000 -2543.39160 0.00000 DYNA PRESS> 0.00000 -1843.57352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216800 UPDECI: Nonbond update at step 1216820 UPDECI: Nonbond update at step 1216840 UPDECI: Nonbond update at step 1216860 UPDECI: Nonbond update at step 1216880 DYNA> 1216900 2433.80000 -3788.04267 2043.52597 -5831.56863 299.50460 DYNA PROP> 20.84270 -3766.56271 2100.90433 21.47996 1234.74722 DYNA INTERN> 642.62214 934.74465 0.00000 371.80221 298.93961 DYNA EXTERN> -1837.94485 -3702.96343 0.00000 -2538.76896 0.00000 DYNA PRESS> 0.00000 -823.16481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1216900 UPDECI: Nonbond update at step 1216920 UPDECI: Nonbond update at step 1216940 UPDECI: Nonbond update at step 1216960 UPDECI: Nonbond update at step 1216980 DYNA> 1217000 2434.00000 -3785.00841 2053.59280 -5838.60121 300.98002 DYNA PROP> 21.48096 -3767.25449 2114.21227 17.75392 2055.93679 DYNA INTERN> 670.50153 932.54363 0.00000 371.08917 301.56366 DYNA EXTERN> -1803.33491 -3755.74424 0.00000 -2555.22005 0.00000 DYNA PRESS> 0.00000 -1370.62453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2434.00000 -3786.59662 2039.79115 -5826.38777 298.95722 AVER PROP> 21.14783 -3767.11803 2098.23657 19.47859 2089.08664 AVER INTERN> 664.56169 938.74225 0.00000 373.85477 299.20495 AVER EXTERN> -1847.68943 -3708.11352 0.00000 -2546.94848 0.00000 AVER PRESS> 0.00000 -1392.72443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2434.00000 1.26410 24.42409 25.15606 3.57966 FLUC PROP> 0.26564 0.56180 23.72705 1.30347 828.16450 FLUC INTERN> 18.75902 19.34298 0.00000 15.22073 12.47773 FLUC EXTERN> 18.75674 14.45586 0.00000 9.49027 0.00000 FLUC PRESS> 0.00000 552.10966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.35450883E-03 1.35450883E-03 E AT STEP 0 : -3767.7960 -3767.7960 CORR. COEFFICIENT : 0.69599643 0.69599643 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1217000 2434.00000 -3785.00841 2053.59280 -5838.60121 300.98002 DYNA PROP> 21.48096 -3760.98461 2114.21227 24.02380 2055.93679 DYNA INTERN> 670.50153 932.54363 0.00000 371.08917 301.56366 DYNA EXTERN> -1803.33491 -3755.74424 0.00000 -2555.22005 0.00000 DYNA PRESS> 0.00000 -1370.62453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217000 UPDECI: Nonbond update at step 1217020 UPDECI: Nonbond update at step 1217040 UPDECI: Nonbond update at step 1217060 UPDECI: Nonbond update at step 1217080 DYNA> 1217100 2434.20000 -3787.00652 2074.90578 -5861.91231 304.10371 DYNA PROP> 21.10051 -3766.93869 2132.90918 20.06783 2068.96859 DYNA INTERN> 670.19970 940.00433 0.00000 363.77799 274.70026 DYNA EXTERN> -1815.49783 -3742.67095 0.00000 -2552.42580 0.00000 DYNA PRESS> 0.00000 -1379.31239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217100 UPDECI: Nonbond update at step 1217120 UPDECI: Nonbond update at step 1217140 UPDECI: Nonbond update at step 1217160 UPDECI: Nonbond update at step 1217180 DYNA> 1217200 2434.40000 -3786.09543 2025.44638 -5811.54181 296.85481 DYNA PROP> 21.26206 -3767.43573 2084.39292 18.65969 700.03878 DYNA INTERN> 680.69565 933.83437 0.00000 371.32714 298.31746 DYNA EXTERN> -1794.91980 -3746.83679 0.00000 -2553.95984 0.00000 DYNA PRESS> 0.00000 -466.69252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1217200 2434.40000 -3786.09543 2025.44638 -5811.54181 296.85481 DYNA PROP> 21.26206 -3767.04978 2084.39292 19.04565 700.03878 DYNA INTERN> 680.69565 933.83437 0.00000 371.32714 298.31746 DYNA EXTERN> -1794.91980 -3746.83679 0.00000 -2553.95984 0.00000 DYNA PRESS> 0.00000 -466.69252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217200 UPDECI: Nonbond update at step 1217220 UPDECI: Nonbond update at step 1217240 UPDECI: Nonbond update at step 1217260 UPDECI: Nonbond update at step 1217280 DYNA> 1217300 2434.60000 -3785.99290 2017.18661 -5803.17951 295.64423 DYNA PROP> 21.51140 -3768.41054 2077.17544 17.58236 2851.75279 DYNA INTERN> 715.38618 941.42387 0.00000 358.37978 274.12917 DYNA EXTERN> -1817.04416 -3705.98161 0.00000 -2569.47274 0.00000 DYNA PRESS> 0.00000 -1901.16853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217300 UPDECI: Nonbond update at step 1217320 UPDECI: Nonbond update at step 1217340 UPDECI: Nonbond update at step 1217360 UPDECI: Nonbond update at step 1217380 DYNA> 1217400 2434.80000 -3787.76455 2002.08988 -5789.85444 293.43162 DYNA PROP> 20.96976 -3768.46718 2060.25580 19.29738 1100.38504 DYNA INTERN> 648.12377 940.21268 0.00000 399.71622 299.15720 DYNA EXTERN> -1825.24202 -3696.68082 0.00000 -2555.14146 0.00000 DYNA PRESS> 0.00000 -733.59003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1217400 2434.80000 -3787.76455 2002.08988 -5789.85444 293.43162 DYNA PROP> 20.96976 -3764.57269 2060.25580 23.19186 1100.38504 DYNA INTERN> 648.12377 940.21268 0.00000 399.71622 299.15720 DYNA EXTERN> -1825.24202 -3696.68082 0.00000 -2555.14146 0.00000 DYNA PRESS> 0.00000 -733.59003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217400 UPDECI: Nonbond update at step 1217420 UPDECI: Nonbond update at step 1217440 UPDECI: Nonbond update at step 1217460 UPDECI: Nonbond update at step 1217480 DYNA> 1217500 2435.00000 -3788.11325 2077.08295 -5865.19620 304.42280 DYNA PROP> 21.14904 -3768.82449 2135.10021 19.28876 2715.82031 DYNA INTERN> 655.33399 923.96518 0.00000 364.36557 285.63654 DYNA EXTERN> -1807.98234 -3721.29874 0.00000 -2565.21640 0.00000 DYNA PRESS> 0.00000 -1810.54687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217500 UPDECI: Nonbond update at step 1217520 UPDECI: Nonbond update at step 1217540 UPDECI: Nonbond update at step 1217560 UPDECI: Nonbond update at step 1217580 DYNA> 1217600 2435.20000 -3787.41658 1989.56399 -5776.98057 291.59579 DYNA PROP> 21.02602 -3767.32716 2047.37937 20.08942 1047.87335 DYNA INTERN> 659.23655 954.53647 0.00000 396.04172 304.25866 DYNA EXTERN> -1821.04917 -3719.02324 0.00000 -2550.98156 0.00000 DYNA PRESS> 0.00000 -698.58224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1217600 2435.20000 -3787.41658 1989.56399 -5776.98057 291.59579 DYNA PROP> 21.02602 -3760.85547 2047.37937 26.56110 1047.87335 DYNA INTERN> 659.23655 954.53647 0.00000 396.04172 304.25866 DYNA EXTERN> -1821.04917 -3719.02324 0.00000 -2550.98156 0.00000 DYNA PRESS> 0.00000 -698.58224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217600 UPDECI: Nonbond update at step 1217620 UPDECI: Nonbond update at step 1217640 UPDECI: Nonbond update at step 1217660 UPDECI: Nonbond update at step 1217680 DYNA> 1217700 2435.40000 -3786.64062 2018.71190 -5805.35252 295.86778 DYNA PROP> 21.25214 -3768.00215 2077.04974 18.63847 1613.27725 DYNA INTERN> 668.71023 938.26572 0.00000 393.91215 282.27452 DYNA EXTERN> -1849.35943 -3675.26264 0.00000 -2563.89307 0.00000 DYNA PRESS> 0.00000 -1075.51817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217700 UPDECI: Nonbond update at step 1217720 UPDECI: Nonbond update at step 1217740 UPDECI: Nonbond update at step 1217760 UPDECI: Nonbond update at step 1217780 DYNA> 1217800 2435.60000 -3785.91205 2027.08713 -5812.99918 297.09528 DYNA PROP> 21.40475 -3767.06100 2086.16666 18.85105 1413.42088 DYNA INTERN> 656.82435 955.37821 0.00000 387.30332 285.98293 DYNA EXTERN> -1821.97756 -3714.41411 0.00000 -2562.09633 0.00000 DYNA PRESS> 0.00000 -942.28059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1217800 2435.60000 -3785.91205 2027.08713 -5812.99918 297.09528 DYNA PROP> 21.40475 -3761.75484 2086.16666 24.15721 1413.42088 DYNA INTERN> 656.82435 955.37821 0.00000 387.30332 285.98293 DYNA EXTERN> -1821.97756 -3714.41411 0.00000 -2562.09633 0.00000 DYNA PRESS> 0.00000 -942.28059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217800 UPDECI: Nonbond update at step 1217820 UPDECI: Nonbond update at step 1217840 UPDECI: Nonbond update at step 1217860 UPDECI: Nonbond update at step 1217880 DYNA> 1217900 2435.80000 -3787.63896 2028.29551 -5815.93447 297.27238 DYNA PROP> 21.16395 -3767.13992 2086.03323 20.49904 2827.45129 DYNA INTERN> 662.57648 956.98413 0.00000 383.30469 309.52824 DYNA EXTERN> -1860.04111 -3694.66659 0.00000 -2573.62032 0.00000 DYNA PRESS> 0.00000 -1884.96753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1217900 UPDECI: Nonbond update at step 1217920 UPDECI: Nonbond update at step 1217940 UPDECI: Nonbond update at step 1217960 UPDECI: Nonbond update at step 1217980 DYNA> 1218000 2436.00000 -3786.65766 2045.14394 -5831.80161 299.74174 DYNA PROP> 21.21886 -3766.26628 2103.54482 20.39138 2819.12564 DYNA INTERN> 659.63417 917.89717 0.00000 376.63679 289.24182 DYNA EXTERN> -1850.40279 -3668.42691 0.00000 -2556.38186 0.00000 DYNA PRESS> 0.00000 -1879.41710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2436.00000 -3787.05187 2036.98609 -5824.03797 298.54610 AVER PROP> 21.18669 -3767.60923 2095.30894 19.44264 2113.14062 AVER INTERN> 665.84369 934.25926 0.00000 379.29096 295.33137 AVER EXTERN> -1832.58242 -3704.49807 0.00000 -2561.68276 0.00000 AVER PRESS> 0.00000 -1408.76042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2436.00000 1.18048 26.07258 26.70994 3.82127 FLUC PROP> 0.20778 0.68048 25.52912 1.11462 762.69719 FLUC INTERN> 17.89664 20.54155 0.00000 12.70702 12.51619 FLUC EXTERN> 19.77627 22.22378 0.00000 6.32017 0.00000 FLUC PRESS> 0.00000 508.46480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.74198966E-04 4.74198966E-04 E AT STEP 0 : -3767.8466 -3767.8466 CORR. COEFFICIENT : 0.20116538 0.20116538 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1218000 2436.00000 -3786.65766 2045.14394 -5831.80161 299.74174 DYNA PROP> 21.21886 -3762.17481 2103.54482 24.48285 2819.12564 DYNA INTERN> 659.63417 917.89717 0.00000 376.63679 289.24182 DYNA EXTERN> -1850.40279 -3668.42691 0.00000 -2556.38186 0.00000 DYNA PRESS> 0.00000 -1879.41710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218000 UPDECI: Nonbond update at step 1218020 UPDECI: Nonbond update at step 1218040 UPDECI: Nonbond update at step 1218060 UPDECI: Nonbond update at step 1218080 DYNA> 1218100 2436.20000 -3787.07021 2063.46873 -5850.53894 302.42746 DYNA PROP> 21.33151 -3766.98266 2122.09454 20.08755 1514.96096 DYNA INTERN> 674.34242 923.66664 0.00000 361.44303 274.94936 DYNA EXTERN> -1816.55392 -3724.21625 0.00000 -2544.17022 0.00000 DYNA PRESS> 0.00000 -1009.97398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218100 UPDECI: Nonbond update at step 1218120 UPDECI: Nonbond update at step 1218140 UPDECI: Nonbond update at step 1218160 UPDECI: Nonbond update at step 1218180 DYNA> 1218200 2436.40000 -3786.90292 2010.43956 -5797.34248 294.65537 DYNA PROP> 21.15011 -3766.94951 2068.94417 19.95341 2246.91801 DYNA INTERN> 657.62519 948.76447 0.00000 376.19057 318.68244 DYNA EXTERN> -1804.39651 -3740.34666 0.00000 -2553.86198 0.00000 DYNA PRESS> 0.00000 -1497.94534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1218200 2436.40000 -3786.90292 2010.43956 -5797.34248 294.65537 DYNA PROP> 21.15011 -3770.95321 2068.94417 15.94971 2246.91801 DYNA INTERN> 657.62519 948.76447 0.00000 376.19057 318.68244 DYNA EXTERN> -1804.39651 -3740.34666 0.00000 -2553.86198 0.00000 DYNA PRESS> 0.00000 -1497.94534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218200 UPDECI: Nonbond update at step 1218220 UPDECI: Nonbond update at step 1218240 UPDECI: Nonbond update at step 1218260 UPDECI: Nonbond update at step 1218280 DYNA> 1218300 2436.60000 -3785.52531 2030.14327 -5815.66858 297.54320 DYNA PROP> 21.00058 -3767.13978 2088.88303 18.38553 2848.65125 DYNA INTERN> 648.74871 965.18990 0.00000 377.41006 291.51910 DYNA EXTERN> -1818.44433 -3712.65243 0.00000 -2567.43958 0.00000 DYNA PRESS> 0.00000 -1899.10084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218300 UPDECI: Nonbond update at step 1218320 UPDECI: Nonbond update at step 1218340 UPDECI: Nonbond update at step 1218360 UPDECI: Nonbond update at step 1218380 DYNA> 1218400 2436.80000 -3786.89609 2030.55499 -5817.45109 297.60354 DYNA PROP> 20.91935 -3767.05153 2088.12186 19.84456 2578.33574 DYNA INTERN> 650.35125 952.01353 0.00000 391.67592 290.15112 DYNA EXTERN> -1819.57042 -3726.22413 0.00000 -2555.84836 0.00000 DYNA PRESS> 0.00000 -1718.89049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1218400 2436.80000 -3786.89609 2030.55499 -5817.45109 297.60354 DYNA PROP> 20.91935 -3763.86062 2088.12186 23.03548 2578.33574 DYNA INTERN> 650.35125 952.01353 0.00000 391.67592 290.15112 DYNA EXTERN> -1819.57042 -3726.22413 0.00000 -2555.84836 0.00000 DYNA PRESS> 0.00000 -1718.89049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218400 UPDECI: Nonbond update at step 1218420 UPDECI: Nonbond update at step 1218440 UPDECI: Nonbond update at step 1218460 UPDECI: Nonbond update at step 1218480 DYNA> 1218500 2437.00000 -3787.54375 2031.65035 -5819.19411 297.76408 DYNA PROP> 20.85541 -3767.28648 2088.88713 20.25728 1795.24287 DYNA INTERN> 632.82859 983.08996 0.00000 379.31242 292.81652 DYNA EXTERN> -1788.64334 -3749.78019 0.00000 -2568.81808 0.00000 DYNA PRESS> 0.00000 -1196.82858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218500 UPDECI: Nonbond update at step 1218520 UPDECI: Nonbond update at step 1218540 UPDECI: Nonbond update at step 1218560 UPDECI: Nonbond update at step 1218580 DYNA> 1218600 2437.20000 -3785.62640 2050.56817 -5836.19457 300.53672 DYNA PROP> 21.15810 -3767.00071 2108.75410 18.62569 2502.58836 DYNA INTERN> 664.89381 934.69753 0.00000 369.33388 291.72285 DYNA EXTERN> -1839.84229 -3689.20361 0.00000 -2567.79673 0.00000 DYNA PRESS> 0.00000 -1668.39224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1218600 2437.20000 -3785.62640 2050.56817 -5836.19457 300.53672 DYNA PROP> 21.15810 -3769.65295 2108.75410 15.97345 2502.58836 DYNA INTERN> 664.89381 934.69753 0.00000 369.33388 291.72285 DYNA EXTERN> -1839.84229 -3689.20361 0.00000 -2567.79673 0.00000 DYNA PRESS> 0.00000 -1668.39224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218600 UPDECI: Nonbond update at step 1218620 UPDECI: Nonbond update at step 1218640 UPDECI: Nonbond update at step 1218660 UPDECI: Nonbond update at step 1218680 DYNA> 1218700 2437.40000 -3786.30041 2044.60033 -5830.90074 299.66206 DYNA PROP> 21.00920 -3766.27357 2102.15628 20.02684 2542.29536 DYNA INTERN> 679.90276 926.45469 0.00000 382.99016 306.37880 DYNA EXTERN> -1834.51817 -3738.49692 0.00000 -2553.61204 0.00000 DYNA PRESS> 0.00000 -1694.86357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218700 UPDECI: Nonbond update at step 1218720 UPDECI: Nonbond update at step 1218740 UPDECI: Nonbond update at step 1218760 UPDECI: Nonbond update at step 1218780 DYNA> 1218800 2437.60000 -3784.40035 2032.76611 -5817.16646 297.92761 DYNA PROP> 21.31305 -3765.51093 2092.16653 18.88941 3222.98884 DYNA INTERN> 671.18612 919.83618 0.00000 394.81592 311.82529 DYNA EXTERN> -1853.66928 -3706.87717 0.00000 -2554.28352 0.00000 DYNA PRESS> 0.00000 -2148.65923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1218800 2437.60000 -3784.40035 2032.76611 -5817.16646 297.92761 DYNA PROP> 21.31305 -3767.36536 2092.16653 17.03499 3222.98884 DYNA INTERN> 671.18612 919.83618 0.00000 394.81592 311.82529 DYNA EXTERN> -1853.66928 -3706.87717 0.00000 -2554.28352 0.00000 DYNA PRESS> 0.00000 -2148.65923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218800 UPDECI: Nonbond update at step 1218820 UPDECI: Nonbond update at step 1218840 UPDECI: Nonbond update at step 1218860 UPDECI: Nonbond update at step 1218880 DYNA> 1218900 2437.80000 -3784.20060 2055.44002 -5839.64062 301.25076 DYNA PROP> 21.07539 -3764.86134 2113.85786 19.33926 2362.06549 DYNA INTERN> 648.83451 953.40094 0.00000 360.54430 290.05985 DYNA EXTERN> -1824.44325 -3722.30912 0.00000 -2545.72785 0.00000 DYNA PRESS> 0.00000 -1574.71033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1218900 UPDECI: Nonbond update at step 1218920 UPDECI: Nonbond update at step 1218940 UPDECI: Nonbond update at step 1218960 UPDECI: Nonbond update at step 1218980 DYNA> 1219000 2438.00000 -3783.31630 2024.50835 -5807.82465 296.71733 DYNA PROP> 21.15082 -3764.20678 2082.96448 19.10952 1776.07185 DYNA INTERN> 653.18960 940.76642 0.00000 377.42092 287.49374 DYNA EXTERN> -1849.77934 -3670.11133 0.00000 -2546.80467 0.00000 DYNA PRESS> 0.00000 -1184.04790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2438.00000 -3785.93856 2034.30105 -5820.23961 298.15257 AVER PROP> 21.15209 -3766.49278 2092.64608 19.44578 2122.15096 AVER INTERN> 660.71530 936.64405 0.00000 381.82851 300.93217 AVER EXTERN> -1827.58341 -3715.66648 0.00000 -2557.10975 0.00000 AVER PRESS> 0.00000 -1414.76731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2438.00000 1.41744 26.56044 27.33760 3.89277 FLUC PROP> 0.23780 0.86870 25.96806 1.22553 746.70741 FLUC INTERN> 18.29359 19.30920 0.00000 15.75395 13.84308 FLUC EXTERN> 20.43082 20.38505 0.00000 7.64087 0.00000 FLUC PRESS> 0.00000 497.80494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.32614230E-03 2.32614230E-03 E AT STEP 0 : -3767.6570 -3767.6570 CORR. COEFFICIENT : 0.77299748 0.77299748 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1219000 2438.00000 -3783.31630 2024.50835 -5807.82465 296.71733 DYNA PROP> 21.15082 -3763.09641 2082.96448 20.21989 1776.07185 DYNA INTERN> 653.18960 940.76642 0.00000 377.42092 287.49374 DYNA EXTERN> -1849.77934 -3670.11133 0.00000 -2546.80467 0.00000 DYNA PRESS> 0.00000 -1184.04790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219000 UPDECI: Nonbond update at step 1219020 UPDECI: Nonbond update at step 1219040 UPDECI: Nonbond update at step 1219060 UPDECI: Nonbond update at step 1219080 DYNA> 1219100 2438.20000 -3783.63733 2021.28403 -5804.92137 296.24476 DYNA PROP> 21.23770 -3764.35893 2079.49941 19.27840 1306.90247 DYNA INTERN> 680.53612 926.74169 0.00000 367.97656 311.56674 DYNA EXTERN> -1858.67389 -3696.16335 0.00000 -2536.90523 0.00000 DYNA PRESS> 0.00000 -871.26831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219100 UPDECI: Nonbond update at step 1219120 UPDECI: Nonbond update at step 1219140 UPDECI: Nonbond update at step 1219160 UPDECI: Nonbond update at step 1219180 DYNA> 1219200 2438.40000 -3783.44767 2038.87969 -5822.32735 298.82363 DYNA PROP> 21.16749 -3764.41811 2097.68559 19.02955 1807.07638 DYNA INTERN> 658.99846 960.54866 0.00000 365.67045 281.71327 DYNA EXTERN> -1871.76865 -3681.92406 0.00000 -2535.56548 0.00000 DYNA PRESS> 0.00000 -1204.71759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1219200 2438.40000 -3783.44767 2038.87969 -5822.32735 298.82363 DYNA PROP> 21.16749 -3761.24931 2097.68559 22.19836 1807.07638 DYNA INTERN> 658.99846 960.54866 0.00000 365.67045 281.71327 DYNA EXTERN> -1871.76865 -3681.92406 0.00000 -2535.56548 0.00000 DYNA PRESS> 0.00000 -1204.71759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219200 UPDECI: Nonbond update at step 1219220 UPDECI: Nonbond update at step 1219240 UPDECI: Nonbond update at step 1219260 UPDECI: Nonbond update at step 1219280 DYNA> 1219300 2438.60000 -3783.70684 2033.56341 -5817.27025 298.04446 DYNA PROP> 21.15765 -3764.28332 2091.90603 19.42352 1885.02316 DYNA INTERN> 650.54023 967.27641 0.00000 366.59235 320.39093 DYNA EXTERN> -1891.74651 -3698.77320 0.00000 -2531.55047 0.00000 DYNA PRESS> 0.00000 -1256.68211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219300 UPDECI: Nonbond update at step 1219320 UPDECI: Nonbond update at step 1219340 UPDECI: Nonbond update at step 1219360 UPDECI: Nonbond update at step 1219380 DYNA> 1219400 2438.80000 -3782.91681 2081.11880 -5864.03561 305.01431 DYNA PROP> 21.05034 -3763.79446 2139.53499 19.12235 996.32599 DYNA INTERN> 637.69174 979.13532 0.00000 371.86727 307.38630 DYNA EXTERN> -1884.57830 -3758.14099 0.00000 -2517.39695 0.00000 DYNA PRESS> 0.00000 -664.21733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1219400 2438.80000 -3782.91681 2081.11880 -5864.03561 305.01431 DYNA PROP> 21.05034 -3764.23920 2139.53499 18.67762 996.32599 DYNA INTERN> 637.69174 979.13532 0.00000 371.86727 307.38630 DYNA EXTERN> -1884.57830 -3758.14099 0.00000 -2517.39695 0.00000 DYNA PRESS> 0.00000 -664.21733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219400 UPDECI: Nonbond update at step 1219420 UPDECI: Nonbond update at step 1219440 UPDECI: Nonbond update at step 1219460 UPDECI: Nonbond update at step 1219480 DYNA> 1219500 2439.00000 -3779.43148 2028.59215 -5808.02363 297.31586 DYNA PROP> 21.60712 -3763.26192 2090.13457 16.16955 1696.70768 DYNA INTERN> 663.43416 981.27501 0.00000 375.33440 289.91052 DYNA EXTERN> -1882.24970 -3722.65241 0.00000 -2513.07561 0.00000 DYNA PRESS> 0.00000 -1131.13845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219500 UPDECI: Nonbond update at step 1219520 UPDECI: Nonbond update at step 1219540 UPDECI: Nonbond update at step 1219560 UPDECI: Nonbond update at step 1219580 DYNA> 1219600 2439.20000 -3783.22005 2025.35934 -5808.57939 296.84205 DYNA PROP> 20.98618 -3763.63891 2083.44712 19.58114 1305.27918 DYNA INTERN> 677.82551 937.94332 0.00000 353.38862 291.38840 DYNA EXTERN> -1827.74005 -3717.89599 0.00000 -2523.48920 0.00000 DYNA PRESS> 0.00000 -870.18612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1219600 2439.20000 -3783.22005 2025.35934 -5808.57939 296.84205 DYNA PROP> 20.98618 -3763.49683 2083.44712 19.72322 1305.27918 DYNA INTERN> 677.82551 937.94332 0.00000 353.38862 291.38840 DYNA EXTERN> -1827.74005 -3717.89599 0.00000 -2523.48920 0.00000 DYNA PRESS> 0.00000 -870.18612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219600 UPDECI: Nonbond update at step 1219620 UPDECI: Nonbond update at step 1219640 UPDECI: Nonbond update at step 1219660 UPDECI: Nonbond update at step 1219680 DYNA> 1219700 2439.40000 -3784.91695 2052.66258 -5837.57953 300.84369 DYNA PROP> 20.90210 -3764.55450 2109.96829 20.36245 1676.99517 DYNA INTERN> 653.42677 917.31781 0.00000 375.51559 289.78679 DYNA EXTERN> -1842.48227 -3687.50394 0.00000 -2543.64029 0.00000 DYNA PRESS> 0.00000 -1117.99678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219700 UPDECI: Nonbond update at step 1219720 UPDECI: Nonbond update at step 1219740 UPDECI: Nonbond update at step 1219760 UPDECI: Nonbond update at step 1219780 DYNA> 1219800 2439.60000 -3783.41515 2036.39682 -5819.81197 298.45973 DYNA PROP> 21.33529 -3764.64137 2095.41464 18.77378 2248.32210 DYNA INTERN> 662.37924 970.10231 0.00000 358.44684 301.78222 DYNA EXTERN> -1854.20231 -3719.27702 0.00000 -2539.04325 0.00000 DYNA PRESS> 0.00000 -1498.88140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1219800 2439.60000 -3783.41515 2036.39682 -5819.81197 298.45973 DYNA PROP> 21.33529 -3760.15498 2095.41464 23.26017 2248.32210 DYNA INTERN> 662.37924 970.10231 0.00000 358.44684 301.78222 DYNA EXTERN> -1854.20231 -3719.27702 0.00000 -2539.04325 0.00000 DYNA PRESS> 0.00000 -1498.88140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219800 UPDECI: Nonbond update at step 1219820 UPDECI: Nonbond update at step 1219840 UPDECI: Nonbond update at step 1219860 UPDECI: Nonbond update at step 1219880 DYNA> 1219900 2439.80000 -3785.61856 2060.41271 -5846.03127 301.97957 DYNA PROP> 20.91034 -3764.28621 2117.54097 21.33235 2501.97201 DYNA INTERN> 649.29560 929.57039 0.00000 372.78948 297.53374 DYNA EXTERN> -1858.38754 -3693.62499 0.00000 -2543.20794 0.00000 DYNA PRESS> 0.00000 -1667.98134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1219900 UPDECI: Nonbond update at step 1219920 UPDECI: Nonbond update at step 1219940 UPDECI: Nonbond update at step 1219960 UPDECI: Nonbond update at step 1219980 DYNA> 1220000 2440.00000 -3782.55966 2027.94511 -5810.50477 297.22103 DYNA PROP> 21.51248 -3763.79001 2087.38903 18.76964 1502.68686 DYNA INTERN> 663.62988 917.16840 0.00000 386.63366 312.24534 DYNA EXTERN> -1833.29128 -3725.06304 0.00000 -2531.82773 0.00000 DYNA PRESS> 0.00000 -1001.79124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2440.00000 -3783.59723 2042.38476 -5825.98199 299.33734 AVER PROP> 21.15352 -3764.13505 2100.76967 19.46218 2057.87948 AVER INTERN> 665.09182 940.94622 0.00000 370.85450 301.46711 AVER EXTERN> -1860.81214 -3711.49765 0.00000 -2532.03185 0.00000 AVER PRESS> 0.00000 -1371.91965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2440.00000 1.16767 25.73778 26.27222 3.77220 FLUC PROP> 0.20923 0.54363 25.14653 1.12985 674.72366 FLUC INTERN> 17.70856 19.26264 0.00000 12.21637 12.04411 FLUC EXTERN> 19.91916 24.06966 0.00000 11.88932 0.00000 FLUC PRESS> 0.00000 449.81577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.87549345E-05 -3.87549345E-05 E AT STEP 0 : -3764.1157 -3764.1157 CORR. COEFFICIENT : -2.05795420E-02 -2.05795420E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1220000 2440.00000 -3782.55966 2027.94511 -5810.50477 297.22103 DYNA PROP> 21.51248 -3758.62974 2087.38903 23.92992 1502.68686 DYNA INTERN> 663.62988 917.16840 0.00000 386.63366 312.24534 DYNA EXTERN> -1833.29128 -3725.06304 0.00000 -2531.82773 0.00000 DYNA PRESS> 0.00000 -1001.79124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220000 UPDECI: Nonbond update at step 1220020 UPDECI: Nonbond update at step 1220040 UPDECI: Nonbond update at step 1220060 UPDECI: Nonbond update at step 1220080 DYNA> 1220100 2440.20000 -3786.59655 2092.84467 -5879.44122 306.73288 DYNA PROP> 20.72277 -3764.50944 2148.77572 22.08711 2021.10962 DYNA INTERN> 647.63604 916.40421 0.00000 350.81227 309.53121 DYNA EXTERN> -1853.65912 -3706.32256 0.00000 -2543.84328 0.00000 DYNA PRESS> 0.00000 -1347.40641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220100 UPDECI: Nonbond update at step 1220120 UPDECI: Nonbond update at step 1220140 UPDECI: Nonbond update at step 1220160 UPDECI: Nonbond update at step 1220180 DYNA> 1220200 2440.40000 -3781.29020 1998.18008 -5779.47027 292.85859 DYNA PROP> 21.65964 -3764.50429 2059.21579 16.78590 2270.02458 DYNA INTERN> 668.88816 973.10063 0.00000 363.36347 312.54374 DYNA EXTERN> -1854.28587 -3696.54987 0.00000 -2546.53054 0.00000 DYNA PRESS> 0.00000 -1513.34972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1220200 2440.40000 -3781.29020 1998.18008 -5779.47027 292.85859 DYNA PROP> 21.65964 -3757.05086 2059.21579 24.23934 2270.02458 DYNA INTERN> 668.88816 973.10063 0.00000 363.36347 312.54374 DYNA EXTERN> -1854.28587 -3696.54987 0.00000 -2546.53054 0.00000 DYNA PRESS> 0.00000 -1513.34972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220200 UPDECI: Nonbond update at step 1220220 UPDECI: Nonbond update at step 1220240 UPDECI: Nonbond update at step 1220260 UPDECI: Nonbond update at step 1220280 DYNA> 1220300 2440.60000 -3782.74305 2055.41478 -5838.15783 301.24706 DYNA PROP> 21.33639 -3762.93473 2114.09395 19.80832 1248.84713 DYNA INTERN> 683.44598 931.89540 0.00000 353.09293 301.94676 DYNA EXTERN> -1874.96198 -3712.25138 0.00000 -2521.32554 0.00000 DYNA PRESS> 0.00000 -832.56475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220300 UPDECI: Nonbond update at step 1220320 UPDECI: Nonbond update at step 1220340 UPDECI: Nonbond update at step 1220360 UPDECI: Nonbond update at step 1220380 DYNA> 1220400 2440.80000 -3781.06815 2035.15999 -5816.22814 298.27846 DYNA PROP> 21.37583 -3762.25561 2094.56461 18.81254 2621.64508 DYNA INTERN> 666.94948 960.02517 0.00000 372.76164 298.56184 DYNA EXTERN> -1868.18333 -3738.50721 0.00000 -2507.83573 0.00000 DYNA PRESS> 0.00000 -1747.76339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1220400 2440.80000 -3781.06815 2035.15999 -5816.22814 298.27846 DYNA PROP> 21.37583 -3765.81760 2094.56461 15.25055 2621.64508 DYNA INTERN> 666.94948 960.02517 0.00000 372.76164 298.56184 DYNA EXTERN> -1868.18333 -3738.50721 0.00000 -2507.83573 0.00000 DYNA PRESS> 0.00000 -1747.76339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220400 UPDECI: Nonbond update at step 1220420 UPDECI: Nonbond update at step 1220440 UPDECI: Nonbond update at step 1220460 UPDECI: Nonbond update at step 1220480 DYNA> 1220500 2441.00000 -3782.28235 2064.79023 -5847.07257 302.62115 DYNA PROP> 20.97560 -3761.95750 2122.98249 20.32485 897.77269 DYNA INTERN> 627.10010 946.17259 0.00000 387.54659 304.15860 DYNA EXTERN> -1853.69030 -3743.88422 0.00000 -2514.47594 0.00000 DYNA PRESS> 0.00000 -598.51513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220500 UPDECI: Nonbond update at step 1220520 UPDECI: Nonbond update at step 1220540 UPDECI: Nonbond update at step 1220560 UPDECI: Nonbond update at step 1220580 DYNA> 1220600 2441.20000 -3783.52226 2042.53948 -5826.06174 299.36002 DYNA PROP> 21.01195 -3763.58993 2100.46154 19.93233 1291.52346 DYNA INTERN> 633.72701 976.04935 0.00000 374.37871 301.35293 DYNA EXTERN> -1846.52035 -3736.65056 0.00000 -2528.39883 0.00000 DYNA PRESS> 0.00000 -861.01564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1220600 2441.20000 -3783.52226 2042.53948 -5826.06174 299.36002 DYNA PROP> 21.01195 -3761.62228 2100.46154 21.89998 1291.52346 DYNA INTERN> 633.72701 976.04935 0.00000 374.37871 301.35293 DYNA EXTERN> -1846.52035 -3736.65056 0.00000 -2528.39883 0.00000 DYNA PRESS> 0.00000 -861.01564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220600 UPDECI: Nonbond update at step 1220620 UPDECI: Nonbond update at step 1220640 UPDECI: Nonbond update at step 1220660 UPDECI: Nonbond update at step 1220680 DYNA> 1220700 2441.40000 -3782.84178 2012.39571 -5795.23749 294.94207 DYNA PROP> 21.48259 -3765.12885 2073.34354 17.71293 2623.51474 DYNA INTERN> 680.36004 928.21759 0.00000 377.50917 326.54650 DYNA EXTERN> -1846.48627 -3729.34334 0.00000 -2532.04119 0.00000 DYNA PRESS> 0.00000 -1749.00983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220700 UPDECI: Nonbond update at step 1220720 UPDECI: Nonbond update at step 1220740 UPDECI: Nonbond update at step 1220760 UPDECI: Nonbond update at step 1220780 DYNA> 1220800 2441.60000 -3785.51546 2053.75502 -5839.27048 301.00380 DYNA PROP> 21.32821 -3765.77240 2112.73539 19.74306 1312.23954 DYNA INTERN> 658.37289 931.04458 0.00000 370.40292 298.65370 DYNA EXTERN> -1844.50612 -3708.18499 0.00000 -2545.05346 0.00000 DYNA PRESS> 0.00000 -874.82636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1220800 2441.60000 -3785.51546 2053.75502 -5839.27048 301.00380 DYNA PROP> 21.32821 -3770.46725 2112.73539 15.04822 1312.23954 DYNA INTERN> 658.37289 931.04458 0.00000 370.40292 298.65370 DYNA EXTERN> -1844.50612 -3708.18499 0.00000 -2545.05346 0.00000 DYNA PRESS> 0.00000 -874.82636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220800 UPDECI: Nonbond update at step 1220820 UPDECI: Nonbond update at step 1220840 UPDECI: Nonbond update at step 1220860 UPDECI: Nonbond update at step 1220880 DYNA> 1220900 2441.80000 -3784.58220 2050.58643 -5835.16863 300.53940 DYNA PROP> 21.39840 -3765.27803 2109.76400 19.30417 2137.11201 DYNA INTERN> 665.51419 956.28812 0.00000 386.84257 306.69371 DYNA EXTERN> -1872.43305 -3720.73475 0.00000 -2557.33941 0.00000 DYNA PRESS> 0.00000 -1424.74134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1220900 UPDECI: Nonbond update at step 1220920 UPDECI: Nonbond update at step 1220940 UPDECI: Nonbond update at step 1220960 UPDECI: Nonbond update at step 1220980 DYNA> 1221000 2442.00000 -3785.75408 2022.60933 -5808.36341 296.43900 DYNA PROP> 21.19313 -3765.01681 2081.03198 20.73727 3008.34641 DYNA INTERN> 696.70527 953.15980 0.00000 376.97693 303.88860 DYNA EXTERN> -1847.68311 -3737.83565 0.00000 -2553.57525 0.00000 DYNA PRESS> 0.00000 -2005.56427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2442.00000 -3783.64996 2048.26205 -5831.91201 300.19873 AVER PROP> 21.22466 -3764.06990 2107.00520 19.58006 2088.18628 AVER INTERN> 666.32130 939.80954 0.00000 370.50538 303.16896 AVER EXTERN> -1853.48646 -3723.69143 0.00000 -2534.53929 0.00000 AVER PRESS> 0.00000 -1392.12418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2442.00000 1.64052 25.27120 25.78273 3.70381 FLUC PROP> 0.22268 1.21784 24.58438 1.19910 773.61998 FLUC INTERN> 19.17269 19.30341 0.00000 13.85285 12.15779 FLUC EXTERN> 19.62534 22.39213 0.00000 14.71136 0.00000 FLUC PRESS> 0.00000 515.74665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.87059718E-03 -1.87059718E-03 E AT STEP 0 : -3763.1337 -3763.1337 CORR. COEFFICIENT : -0.44340203 -0.44340203 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1221000 2442.00000 -3785.75408 2022.60933 -5808.36341 296.43900 DYNA PROP> 21.19313 -3769.35905 2081.03198 16.39503 3008.34641 DYNA INTERN> 696.70527 953.15980 0.00000 376.97693 303.88860 DYNA EXTERN> -1847.68311 -3737.83565 0.00000 -2553.57525 0.00000 DYNA PRESS> 0.00000 -2005.56427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221000 UPDECI: Nonbond update at step 1221020 UPDECI: Nonbond update at step 1221040 UPDECI: Nonbond update at step 1221060 UPDECI: Nonbond update at step 1221080 DYNA> 1221100 2442.20000 -3783.51738 2041.73946 -5825.25685 299.24277 DYNA PROP> 21.45649 -3764.43832 2102.03483 19.07906 2631.28349 DYNA INTERN> 663.53350 941.83992 0.00000 356.96759 298.19035 DYNA EXTERN> -1805.65323 -3738.50770 0.00000 -2541.62728 0.00000 DYNA PRESS> 0.00000 -1754.18899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221100 UPDECI: Nonbond update at step 1221120 UPDECI: Nonbond update at step 1221140 UPDECI: Nonbond update at step 1221160 UPDECI: Nonbond update at step 1221180 DYNA> 1221200 2442.40000 -3784.23533 2036.11670 -5820.35202 298.41868 DYNA PROP> 21.24184 -3763.72397 2094.75654 20.51136 2422.42864 DYNA INTERN> 685.67829 942.73772 0.00000 368.25775 293.68742 DYNA EXTERN> -1830.59597 -3736.52189 0.00000 -2543.59535 0.00000 DYNA PRESS> 0.00000 -1614.95242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1221200 2442.40000 -3784.23533 2036.11670 -5820.35202 298.41868 DYNA PROP> 21.24184 -3757.96387 2094.75654 26.27145 2422.42864 DYNA INTERN> 685.67829 942.73772 0.00000 368.25775 293.68742 DYNA EXTERN> -1830.59597 -3736.52189 0.00000 -2543.59535 0.00000 DYNA PRESS> 0.00000 -1614.95242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221200 UPDECI: Nonbond update at step 1221220 UPDECI: Nonbond update at step 1221240 UPDECI: Nonbond update at step 1221260 UPDECI: Nonbond update at step 1221280 DYNA> 1221300 2442.60000 -3783.76600 2033.46850 -5817.23450 298.03055 DYNA PROP> 21.22486 -3763.93720 2092.85478 19.82880 2190.50990 DYNA INTERN> 674.49720 935.67023 0.00000 390.26254 295.69218 DYNA EXTERN> -1842.22967 -3733.19319 0.00000 -2537.93380 0.00000 DYNA PRESS> 0.00000 -1460.33994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221300 UPDECI: Nonbond update at step 1221320 UPDECI: Nonbond update at step 1221340 UPDECI: Nonbond update at step 1221360 UPDECI: Nonbond update at step 1221380 DYNA> 1221400 2442.80000 -3784.68589 2082.49925 -5867.18514 305.21663 DYNA PROP> 20.85997 -3763.65875 2140.04490 21.02715 1912.55999 DYNA INTERN> 639.33843 931.96484 0.00000 363.54637 326.05107 DYNA EXTERN> -1872.87181 -3721.42829 0.00000 -2533.78575 0.00000 DYNA PRESS> 0.00000 -1275.03999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1221400 2442.80000 -3784.68589 2082.49925 -5867.18514 305.21663 DYNA PROP> 20.85997 -3766.62588 2140.04490 18.06001 1912.55999 DYNA INTERN> 639.33843 931.96484 0.00000 363.54637 326.05107 DYNA EXTERN> -1872.87181 -3721.42829 0.00000 -2533.78575 0.00000 DYNA PRESS> 0.00000 -1275.03999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221400 UPDECI: Nonbond update at step 1221420 UPDECI: Nonbond update at step 1221440 UPDECI: Nonbond update at step 1221460 UPDECI: Nonbond update at step 1221480 DYNA> 1221500 2443.00000 -3782.65230 2035.29222 -5817.94452 298.29784 DYNA PROP> 21.14003 -3763.12887 2093.99027 19.52343 1836.39106 DYNA INTERN> 673.01589 923.72320 0.00000 397.55061 305.53717 DYNA EXTERN> -1865.98536 -3717.40086 0.00000 -2534.38517 0.00000 DYNA PRESS> 0.00000 -1224.26071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221500 UPDECI: Nonbond update at step 1221520 UPDECI: Nonbond update at step 1221540 UPDECI: Nonbond update at step 1221560 UPDECI: Nonbond update at step 1221580 DYNA> 1221600 2443.20000 -3782.24324 2064.22887 -5846.47211 302.53887 DYNA PROP> 21.53881 -3763.34716 2124.70922 18.89609 2178.45051 DYNA INTERN> 692.77414 915.82144 0.00000 390.10490 311.29778 DYNA EXTERN> -1880.94683 -3748.17897 0.00000 -2527.34457 0.00000 DYNA PRESS> 0.00000 -1452.30034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1221600 2443.20000 -3782.24324 2064.22887 -5846.47211 302.53887 DYNA PROP> 21.53881 -3764.20816 2124.70922 18.03508 2178.45051 DYNA INTERN> 692.77414 915.82144 0.00000 390.10490 311.29778 DYNA EXTERN> -1880.94683 -3748.17897 0.00000 -2527.34457 0.00000 DYNA PRESS> 0.00000 -1452.30034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221600 UPDECI: Nonbond update at step 1221620 UPDECI: Nonbond update at step 1221640 UPDECI: Nonbond update at step 1221660 UPDECI: Nonbond update at step 1221680 DYNA> 1221700 2443.40000 -3784.37624 2068.19611 -5852.57235 303.12032 DYNA PROP> 21.21214 -3763.04232 2126.66787 21.33392 1720.36885 DYNA INTERN> 661.00719 922.48277 0.00000 385.86418 313.78176 DYNA EXTERN> -1842.14134 -3766.85821 0.00000 -2526.70871 0.00000 DYNA PRESS> 0.00000 -1146.91257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221700 UPDECI: Nonbond update at step 1221720 UPDECI: Nonbond update at step 1221740 UPDECI: Nonbond update at step 1221760 UPDECI: Nonbond update at step 1221780 DYNA> 1221800 2443.60000 -3783.62557 2023.38031 -5807.00587 296.55200 DYNA PROP> 21.56117 -3763.54215 2083.41343 20.08342 1717.77450 DYNA INTERN> 668.81387 981.36010 0.00000 380.24936 308.28100 DYNA EXTERN> -1877.55014 -3730.26542 0.00000 -2537.89465 0.00000 DYNA PRESS> 0.00000 -1145.18300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1221800 2443.60000 -3783.62557 2023.38031 -5807.00587 296.55200 DYNA PROP> 21.56117 -3758.78111 2083.41343 24.84446 1717.77450 DYNA INTERN> 668.81387 981.36010 0.00000 380.24936 308.28100 DYNA EXTERN> -1877.55014 -3730.26542 0.00000 -2537.89465 0.00000 DYNA PRESS> 0.00000 -1145.18300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221800 UPDECI: Nonbond update at step 1221820 UPDECI: Nonbond update at step 1221840 UPDECI: Nonbond update at step 1221860 UPDECI: Nonbond update at step 1221880 DYNA> 1221900 2443.80000 -3781.71125 2012.50897 -5794.22023 294.95867 DYNA PROP> 21.61192 -3763.33466 2073.40697 18.37659 919.22062 DYNA INTERN> 673.28802 973.48959 0.00000 363.57905 326.31678 DYNA EXTERN> -1831.22847 -3759.09303 0.00000 -2540.57216 0.00000 DYNA PRESS> 0.00000 -612.81375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1221900 UPDECI: Nonbond update at step 1221920 UPDECI: Nonbond update at step 1221940 UPDECI: Nonbond update at step 1221960 UPDECI: Nonbond update at step 1221980 DYNA> 1222000 2444.00000 -3783.07834 2044.17238 -5827.25072 299.59934 DYNA PROP> 21.52258 -3763.64212 2104.36461 19.43622 4421.83478 DYNA INTERN> 692.93756 926.86594 0.00000 358.32147 318.86509 DYNA EXTERN> -1844.09293 -3708.72203 0.00000 -2571.42583 0.00000 DYNA PRESS> 0.00000 -2947.88985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2444.00000 -3783.47776 2043.94338 -5827.42114 299.56578 AVER PROP> 21.33907 -3763.69359 2103.29572 19.78418 2114.49895 AVER INTERN> 670.45636 941.56415 0.00000 380.04285 307.43655 AVER EXTERN> -1850.56430 -3737.69855 0.00000 -2538.65820 0.00000 AVER PRESS> 0.00000 -1409.66597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2444.00000 1.17399 25.26211 25.87259 3.70248 FLUC PROP> 0.22486 0.51852 24.63473 1.16681 732.93964 FLUC INTERN> 18.55461 22.23236 0.00000 14.71442 12.60728 FLUC EXTERN> 18.19475 18.13212 0.00000 10.29772 0.00000 FLUC PRESS> 0.00000 488.62643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.28142552E-03 1.28142552E-03 E AT STEP 0 : -3764.3349 -3764.3349 CORR. COEFFICIENT : 0.71341190 0.71341190 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1222000 2444.00000 -3783.07834 2044.17238 -5827.25072 299.59934 DYNA PROP> 21.52258 -3761.46313 2104.36461 21.61521 4421.83478 DYNA INTERN> 692.93756 926.86594 0.00000 358.32147 318.86509 DYNA EXTERN> -1844.09293 -3708.72203 0.00000 -2571.42583 0.00000 DYNA PRESS> 0.00000 -2947.88985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222000 UPDECI: Nonbond update at step 1222020 UPDECI: Nonbond update at step 1222040 UPDECI: Nonbond update at step 1222060 UPDECI: Nonbond update at step 1222080 DYNA> 1222100 2444.20000 -3783.25590 2009.58198 -5792.83789 294.52968 DYNA PROP> 21.47525 -3763.80065 2069.29904 19.45526 3006.17219 DYNA INTERN> 685.14165 936.62595 0.00000 359.49149 321.50212 DYNA EXTERN> -1797.41219 -3725.77468 0.00000 -2572.41223 0.00000 DYNA PRESS> 0.00000 -2004.11480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222100 UPDECI: Nonbond update at step 1222120 UPDECI: Nonbond update at step 1222140 UPDECI: Nonbond update at step 1222160 UPDECI: Nonbond update at step 1222180 DYNA> 1222200 2444.40000 -3782.42850 2000.08939 -5782.51788 293.13842 DYNA PROP> 21.51755 -3763.25500 2060.44399 19.17350 1566.28559 DYNA INTERN> 667.08662 972.73733 0.00000 370.53744 309.50011 DYNA EXTERN> -1835.94879 -3703.47849 0.00000 -2562.95211 0.00000 DYNA PRESS> 0.00000 -1044.19039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1222200 2444.40000 -3782.42850 2000.08939 -5782.51788 293.13842 DYNA PROP> 21.51755 -3764.64454 2060.44399 17.78396 1566.28559 DYNA INTERN> 667.08662 972.73733 0.00000 370.53744 309.50011 DYNA EXTERN> -1835.94879 -3703.47849 0.00000 -2562.95211 0.00000 DYNA PRESS> 0.00000 -1044.19039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222200 UPDECI: Nonbond update at step 1222220 UPDECI: Nonbond update at step 1222240 UPDECI: Nonbond update at step 1222260 UPDECI: Nonbond update at step 1222280 DYNA> 1222300 2444.60000 -3783.02940 2022.03198 -5805.06138 296.35438 DYNA PROP> 21.31887 -3763.31641 2081.60707 19.71299 2368.04672 DYNA INTERN> 691.10886 945.41425 0.00000 367.69171 298.85504 DYNA EXTERN> -1818.17893 -3736.11943 0.00000 -2553.83289 0.00000 DYNA PRESS> 0.00000 -1578.69781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222300 UPDECI: Nonbond update at step 1222320 UPDECI: Nonbond update at step 1222340 UPDECI: Nonbond update at step 1222360 UPDECI: Nonbond update at step 1222380 DYNA> 1222400 2444.80000 -3782.84381 2059.85820 -5842.70200 301.89830 DYNA PROP> 21.46667 -3763.75648 2119.63192 19.08733 1939.37433 DYNA INTERN> 674.37003 937.52126 0.00000 378.22117 313.33195 DYNA EXTERN> -1832.25632 -3754.61328 0.00000 -2559.27681 0.00000 DYNA PRESS> 0.00000 -1292.91622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1222400 2444.80000 -3782.84381 2059.85820 -5842.70200 301.89830 DYNA PROP> 21.46667 -3759.40250 2119.63192 23.44130 1939.37433 DYNA INTERN> 674.37003 937.52126 0.00000 378.22117 313.33195 DYNA EXTERN> -1832.25632 -3754.61328 0.00000 -2559.27681 0.00000 DYNA PRESS> 0.00000 -1292.91622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222400 UPDECI: Nonbond update at step 1222420 UPDECI: Nonbond update at step 1222440 UPDECI: Nonbond update at step 1222460 UPDECI: Nonbond update at step 1222480 DYNA> 1222500 2445.00000 -3784.29655 2078.91482 -5863.21137 304.69128 DYNA PROP> 21.31025 -3763.05900 2137.50811 21.23755 1828.35727 DYNA INTERN> 684.17142 896.98846 0.00000 369.32065 291.87373 DYNA EXTERN> -1816.73806 -3734.62006 0.00000 -2554.20750 0.00000 DYNA PRESS> 0.00000 -1218.90485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222500 UPDECI: Nonbond update at step 1222520 UPDECI: Nonbond update at step 1222540 UPDECI: Nonbond update at step 1222560 UPDECI: Nonbond update at step 1222580 DYNA> 1222600 2445.20000 -3785.24801 2065.04023 -5850.28825 302.65779 DYNA PROP> 20.99799 -3763.46917 2122.57056 21.77885 2014.15525 DYNA INTERN> 664.91790 953.91364 0.00000 349.76966 284.61446 DYNA EXTERN> -1836.62864 -3718.88950 0.00000 -2547.98578 0.00000 DYNA PRESS> 0.00000 -1342.77017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1222600 2445.20000 -3785.24801 2065.04023 -5850.28825 302.65779 DYNA PROP> 20.99799 -3763.33534 2122.57056 21.91268 2014.15525 DYNA INTERN> 664.91790 953.91364 0.00000 349.76966 284.61446 DYNA EXTERN> -1836.62864 -3718.88950 0.00000 -2547.98578 0.00000 DYNA PRESS> 0.00000 -1342.77017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222600 UPDECI: Nonbond update at step 1222620 UPDECI: Nonbond update at step 1222640 UPDECI: Nonbond update at step 1222660 UPDECI: Nonbond update at step 1222680 DYNA> 1222700 2445.40000 -3785.64886 2042.58293 -5828.23178 299.36639 DYNA PROP> 21.11513 -3764.30470 2100.41181 21.34416 2113.87000 DYNA INTERN> 662.64497 927.62829 0.00000 384.41580 311.49287 DYNA EXTERN> -1825.82208 -3729.83270 0.00000 -2558.75893 0.00000 DYNA PRESS> 0.00000 -1409.24666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222700 UPDECI: Nonbond update at step 1222720 UPDECI: Nonbond update at step 1222740 UPDECI: Nonbond update at step 1222760 UPDECI: Nonbond update at step 1222780 DYNA> 1222800 2445.60000 -3782.14217 2048.32403 -5830.46621 300.20782 DYNA PROP> 21.56029 -3764.15426 2108.71762 17.98791 3257.51834 DYNA INTERN> 691.77991 919.62013 0.00000 366.91297 301.34628 DYNA EXTERN> -1832.00145 -3716.14589 0.00000 -2561.97815 0.00000 DYNA PRESS> 0.00000 -2171.67890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1222800 2445.60000 -3782.14217 2048.32403 -5830.46621 300.20782 DYNA PROP> 21.56029 -3756.05862 2108.71762 26.08355 3257.51834 DYNA INTERN> 691.77991 919.62013 0.00000 366.91297 301.34628 DYNA EXTERN> -1832.00145 -3716.14589 0.00000 -2561.97815 0.00000 DYNA PRESS> 0.00000 -2171.67890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222800 UPDECI: Nonbond update at step 1222820 UPDECI: Nonbond update at step 1222840 UPDECI: Nonbond update at step 1222860 UPDECI: Nonbond update at step 1222880 DYNA> 1222900 2445.80000 -3783.09284 2040.52017 -5823.61301 299.06406 DYNA PROP> 21.40820 -3763.37979 2099.70611 19.71306 1459.68556 DYNA INTERN> 686.26657 932.60145 0.00000 377.45286 301.44110 DYNA EXTERN> -1828.15802 -3735.65473 0.00000 -2557.56225 0.00000 DYNA PRESS> 0.00000 -973.12370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1222900 UPDECI: Nonbond update at step 1222920 UPDECI: Nonbond update at step 1222940 UPDECI: Nonbond update at step 1222960 UPDECI: Nonbond update at step 1222980 DYNA> 1223000 2446.00000 -3780.23813 2056.85876 -5837.09689 301.45869 DYNA PROP> 21.62416 -3761.97308 2117.29357 18.26505 1680.15801 DYNA INTERN> 695.49061 932.98700 0.00000 390.28627 306.51132 DYNA EXTERN> -1859.67384 -3765.91343 0.00000 -2536.78481 0.00000 DYNA PRESS> 0.00000 -1120.10534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2446.00000 -3783.31830 2039.30408 -5822.62238 298.88583 AVER PROP> 21.37101 -3763.52707 2098.67825 19.79123 2145.62840 AVER INTERN> 676.91871 936.43973 0.00000 369.78935 305.74755 AVER EXTERN> -1829.26665 -3722.97104 0.00000 -2559.28002 0.00000 AVER PRESS> 0.00000 -1430.41893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2446.00000 1.20445 25.14301 25.87541 3.68503 FLUC PROP> 0.22052 0.49229 24.43488 1.20261 652.12131 FLUC INTERN> 17.40601 20.30645 0.00000 12.73021 11.72258 FLUC EXTERN> 16.16619 16.92014 0.00000 8.56230 0.00000 FLUC PRESS> 0.00000 434.74754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.04690875E-05 9.04690875E-05 E AT STEP 0 : -3763.5723 -3763.5723 CORR. COEFFICIENT : 5.30506220E-02 5.30506220E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1223000 2446.00000 -3780.23813 2056.85876 -5837.09689 301.45869 DYNA PROP> 21.62416 -3755.95074 2117.29357 24.28739 1680.15801 DYNA INTERN> 695.49061 932.98700 0.00000 390.28627 306.51132 DYNA EXTERN> -1859.67384 -3765.91343 0.00000 -2536.78481 0.00000 DYNA PRESS> 0.00000 -1120.10534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223000 UPDECI: Nonbond update at step 1223020 UPDECI: Nonbond update at step 1223040 UPDECI: Nonbond update at step 1223060 UPDECI: Nonbond update at step 1223080 DYNA> 1223100 2446.20000 -3781.23338 2053.06236 -5834.29573 300.90228 DYNA PROP> 21.51342 -3761.04776 2111.83357 20.18562 1746.86552 DYNA INTERN> 704.63264 936.23242 0.00000 354.93892 301.49547 DYNA EXTERN> -1832.31301 -3760.49951 0.00000 -2538.78266 0.00000 DYNA PRESS> 0.00000 -1164.57701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223100 UPDECI: Nonbond update at step 1223120 UPDECI: Nonbond update at step 1223140 UPDECI: Nonbond update at step 1223160 UPDECI: Nonbond update at step 1223180 DYNA> 1223200 2446.40000 -3783.70970 2044.36205 -5828.07175 299.62714 DYNA PROP> 21.02151 -3761.17268 2101.69512 22.53702 1515.44096 DYNA INTERN> 665.91789 932.39563 0.00000 367.80652 308.86716 DYNA EXTERN> -1839.23302 -3724.92198 0.00000 -2538.90395 0.00000 DYNA PRESS> 0.00000 -1010.29398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1223200 2446.40000 -3783.70970 2044.36205 -5828.07175 299.62714 DYNA PROP> 21.02151 -3759.77555 2101.69512 23.93415 1515.44096 DYNA INTERN> 665.91789 932.39563 0.00000 367.80652 308.86716 DYNA EXTERN> -1839.23302 -3724.92198 0.00000 -2538.90395 0.00000 DYNA PRESS> 0.00000 -1010.29398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223200 UPDECI: Nonbond update at step 1223220 UPDECI: Nonbond update at step 1223240 UPDECI: Nonbond update at step 1223260 UPDECI: Nonbond update at step 1223280 DYNA> 1223300 2446.60000 -3781.84958 2052.42142 -5834.27100 300.80834 DYNA PROP> 21.45356 -3761.84064 2112.26213 20.00894 2456.46085 DYNA INTERN> 686.93091 932.51291 0.00000 352.16168 297.12971 DYNA EXTERN> -1838.12986 -3718.08467 0.00000 -2546.79168 0.00000 DYNA PRESS> 0.00000 -1637.64057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223300 UPDECI: Nonbond update at step 1223320 UPDECI: Nonbond update at step 1223340 UPDECI: Nonbond update at step 1223360 UPDECI: Nonbond update at step 1223380 DYNA> 1223400 2446.80000 -3783.75785 2086.76215 -5870.52000 305.84141 DYNA PROP> 21.02232 -3761.64539 2144.54957 22.11245 4019.14228 DYNA INTERN> 683.99966 934.99661 0.00000 346.29122 304.73562 DYNA EXTERN> -1867.70554 -3708.19199 0.00000 -2564.64557 0.00000 DYNA PRESS> 0.00000 -2679.42819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1223400 2446.80000 -3783.75785 2086.76215 -5870.52000 305.84141 DYNA PROP> 21.02232 -3762.64877 2144.54957 21.10907 4019.14228 DYNA INTERN> 683.99966 934.99661 0.00000 346.29122 304.73562 DYNA EXTERN> -1867.70554 -3708.19199 0.00000 -2564.64557 0.00000 DYNA PRESS> 0.00000 -2679.42819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223400 UPDECI: Nonbond update at step 1223420 UPDECI: Nonbond update at step 1223440 UPDECI: Nonbond update at step 1223460 UPDECI: Nonbond update at step 1223480 DYNA> 1223500 2447.00000 -3779.00218 2014.10684 -5793.10903 295.19286 DYNA PROP> 21.75699 -3761.22529 2076.24671 17.77689 2651.77937 DYNA INTERN> 687.72002 953.21814 0.00000 367.71843 316.23141 DYNA EXTERN> -1836.14411 -3732.30401 0.00000 -2549.54891 0.00000 DYNA PRESS> 0.00000 -1767.85291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223500 UPDECI: Nonbond update at step 1223520 UPDECI: Nonbond update at step 1223540 UPDECI: Nonbond update at step 1223560 UPDECI: Nonbond update at step 1223580 DYNA> 1223600 2447.20000 -3783.07192 2055.73251 -5838.80443 301.29362 DYNA PROP> 21.08193 -3760.84832 2113.66138 22.22360 772.23461 DYNA INTERN> 672.61390 897.65060 0.00000 383.43334 319.97775 DYNA EXTERN> -1821.90233 -3752.13052 0.00000 -2538.44718 0.00000 DYNA PRESS> 0.00000 -514.82307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1223600 2447.20000 -3783.07192 2055.73251 -5838.80443 301.29362 DYNA PROP> 21.08193 -3763.17017 2113.66138 19.90175 772.23461 DYNA INTERN> 672.61390 897.65060 0.00000 383.43334 319.97775 DYNA EXTERN> -1821.90233 -3752.13052 0.00000 -2538.44718 0.00000 DYNA PRESS> 0.00000 -514.82307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223600 UPDECI: Nonbond update at step 1223620 UPDECI: Nonbond update at step 1223640 UPDECI: Nonbond update at step 1223660 UPDECI: Nonbond update at step 1223680 DYNA> 1223700 2447.40000 -3780.99109 2045.01886 -5826.00995 299.72340 DYNA PROP> 21.33352 -3761.38597 2105.18884 19.60512 2676.47041 DYNA INTERN> 641.28047 992.24324 0.00000 384.29722 305.10680 DYNA EXTERN> -1866.12102 -3744.45038 0.00000 -2538.36627 0.00000 DYNA PRESS> 0.00000 -1784.31360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223700 UPDECI: Nonbond update at step 1223720 UPDECI: Nonbond update at step 1223740 UPDECI: Nonbond update at step 1223760 UPDECI: Nonbond update at step 1223780 DYNA> 1223800 2447.60000 -3781.50659 2053.53881 -5835.04539 300.97211 DYNA PROP> 21.67746 -3761.16339 2113.79575 20.34320 1730.49121 DYNA INTERN> 684.00677 950.00102 0.00000 376.32432 286.29509 DYNA EXTERN> -1822.15708 -3757.18829 0.00000 -2552.32723 0.00000 DYNA PRESS> 0.00000 -1153.66081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1223800 2447.60000 -3781.50659 2053.53881 -5835.04539 300.97211 DYNA PROP> 21.67746 -3760.27018 2113.79575 21.23641 1730.49121 DYNA INTERN> 684.00677 950.00102 0.00000 376.32432 286.29509 DYNA EXTERN> -1822.15708 -3757.18829 0.00000 -2552.32723 0.00000 DYNA PRESS> 0.00000 -1153.66081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223800 UPDECI: Nonbond update at step 1223820 UPDECI: Nonbond update at step 1223840 UPDECI: Nonbond update at step 1223860 UPDECI: Nonbond update at step 1223880 DYNA> 1223900 2447.80000 -3781.27022 2075.37580 -5856.64602 304.17260 DYNA PROP> 21.33130 -3760.65833 2134.71477 20.61189 988.77994 DYNA INTERN> 633.34463 974.69131 0.00000 357.94948 299.66134 DYNA EXTERN> -1839.18602 -3728.61134 0.00000 -2554.49543 0.00000 DYNA PRESS> 0.00000 -659.18662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1223900 UPDECI: Nonbond update at step 1223920 UPDECI: Nonbond update at step 1223940 UPDECI: Nonbond update at step 1223960 UPDECI: Nonbond update at step 1223980 DYNA> 1224000 2448.00000 -3779.72873 2041.60708 -5821.33582 299.22336 DYNA PROP> 21.68135 -3760.82759 2102.73394 18.90115 1617.61325 DYNA INTERN> 676.57277 895.66198 0.00000 373.94439 319.15607 DYNA EXTERN> -1823.21936 -3720.75324 0.00000 -2542.69841 0.00000 DYNA PRESS> 0.00000 -1078.40883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2448.00000 -3781.20598 2044.57856 -5825.78454 299.65887 AVER PROP> 21.46875 -3761.25666 2104.43281 19.94932 2083.15029 AVER INTERN> 680.43280 942.26006 0.00000 367.93652 303.27950 AVER EXTERN> -1837.45808 -3735.66071 0.00000 -2546.57463 0.00000 AVER PRESS> 0.00000 -1388.76686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2448.00000 1.21441 24.54029 25.33795 3.59669 FLUC PROP> 0.23592 0.38469 23.74190 1.26772 821.03314 FLUC INTERN> 18.87377 21.30923 0.00000 14.09796 12.05794 FLUC EXTERN> 18.20947 20.62175 0.00000 9.02926 0.00000 FLUC PRESS> 0.00000 547.35543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.63914265E-04 6.63914265E-04 E AT STEP 0 : -3761.5889 -3761.5889 CORR. COEFFICIENT : 0.49821034 0.49821034 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1224000 2448.00000 -3779.72873 2041.60708 -5821.33582 299.22336 DYNA PROP> 21.68135 -3760.30410 2102.73394 19.42463 1617.61325 DYNA INTERN> 676.57277 895.66198 0.00000 373.94439 319.15607 DYNA EXTERN> -1823.21936 -3720.75324 0.00000 -2542.69841 0.00000 DYNA PRESS> 0.00000 -1078.40883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224000 UPDECI: Nonbond update at step 1224020 UPDECI: Nonbond update at step 1224040 UPDECI: Nonbond update at step 1224060 UPDECI: Nonbond update at step 1224080 DYNA> 1224100 2448.20000 -3781.85101 2047.18909 -5829.04010 300.04148 DYNA PROP> 21.20284 -3760.31894 2105.81537 21.53206 1121.70637 DYNA INTERN> 664.13462 941.16505 0.00000 396.69114 300.58631 DYNA EXTERN> -1870.47533 -3711.65654 0.00000 -2549.48534 0.00000 DYNA PRESS> 0.00000 -747.80424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224100 UPDECI: Nonbond update at step 1224120 UPDECI: Nonbond update at step 1224140 UPDECI: Nonbond update at step 1224160 UPDECI: Nonbond update at step 1224180 DYNA> 1224200 2448.40000 -3780.91893 2038.60215 -5819.52108 298.78295 DYNA PROP> 21.33965 -3759.82825 2097.65193 21.09068 2674.68420 DYNA INTERN> 667.40176 988.66823 0.00000 352.58223 299.36737 DYNA EXTERN> -1842.66561 -3739.26294 0.00000 -2545.61213 0.00000 DYNA PRESS> 0.00000 -1783.12280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1224200 2448.40000 -3780.91893 2038.60215 -5819.52108 298.78295 DYNA PROP> 21.33965 -3757.97288 2097.65193 22.94605 2674.68420 DYNA INTERN> 667.40176 988.66823 0.00000 352.58223 299.36737 DYNA EXTERN> -1842.66561 -3739.26294 0.00000 -2545.61213 0.00000 DYNA PRESS> 0.00000 -1783.12280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224200 UPDECI: Nonbond update at step 1224220 UPDECI: Nonbond update at step 1224240 UPDECI: Nonbond update at step 1224260 UPDECI: Nonbond update at step 1224280 DYNA> 1224300 2448.60000 -3779.94429 2002.42718 -5782.37146 293.48105 DYNA PROP> 21.43604 -3760.09490 2062.49052 19.84938 2456.76984 DYNA INTERN> 691.18071 986.63507 0.00000 365.48165 312.83489 DYNA EXTERN> -1843.40718 -3728.56795 0.00000 -2566.52864 0.00000 DYNA PRESS> 0.00000 -1637.84656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224300 UPDECI: Nonbond update at step 1224320 UPDECI: Nonbond update at step 1224340 UPDECI: Nonbond update at step 1224360 UPDECI: Nonbond update at step 1224380 DYNA> 1224400 2448.80000 -3779.14089 2004.54289 -5783.68378 293.79114 DYNA PROP> 21.83233 -3759.93816 2065.04226 19.20273 1861.38799 DYNA INTERN> 689.60967 969.91700 0.00000 391.33852 307.22163 DYNA EXTERN> -1890.11852 -3687.60191 0.00000 -2564.05018 0.00000 DYNA PRESS> 0.00000 -1240.92533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1224400 2448.80000 -3779.14089 2004.54289 -5783.68378 293.79114 DYNA PROP> 21.83233 -3758.75493 2065.04226 20.38596 1861.38799 DYNA INTERN> 689.60967 969.91700 0.00000 391.33852 307.22163 DYNA EXTERN> -1890.11852 -3687.60191 0.00000 -2564.05018 0.00000 DYNA PRESS> 0.00000 -1240.92533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224400 UPDECI: Nonbond update at step 1224420 UPDECI: Nonbond update at step 1224440 UPDECI: Nonbond update at step 1224460 UPDECI: Nonbond update at step 1224480 DYNA> 1224500 2449.00000 -3779.79878 2059.96727 -5839.76604 301.91428 DYNA PROP> 21.42932 -3760.36273 2119.73860 19.43605 1220.28934 DYNA INTERN> 681.31116 956.59445 0.00000 361.17401 285.42920 DYNA EXTERN> -1861.11192 -3701.45834 0.00000 -2561.70462 0.00000 DYNA PRESS> 0.00000 -813.52623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224500 UPDECI: Nonbond update at step 1224520 UPDECI: Nonbond update at step 1224540 UPDECI: Nonbond update at step 1224560 UPDECI: Nonbond update at step 1224580 DYNA> 1224600 2449.20000 -3781.43070 2028.16756 -5809.59826 297.25363 DYNA PROP> 21.21778 -3760.78079 2086.43058 20.64991 1826.69842 DYNA INTERN> 657.36004 936.51963 0.00000 361.25415 300.25460 DYNA EXTERN> -1821.22801 -3695.82128 0.00000 -2547.93738 0.00000 DYNA PRESS> 0.00000 -1217.79895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1224600 2449.20000 -3781.43070 2028.16756 -5809.59826 297.25363 DYNA PROP> 21.21778 -3759.58894 2086.43058 21.84176 1826.69842 DYNA INTERN> 657.36004 936.51963 0.00000 361.25415 300.25460 DYNA EXTERN> -1821.22801 -3695.82128 0.00000 -2547.93738 0.00000 DYNA PRESS> 0.00000 -1217.79895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224600 UPDECI: Nonbond update at step 1224620 UPDECI: Nonbond update at step 1224640 UPDECI: Nonbond update at step 1224660 UPDECI: Nonbond update at step 1224680 DYNA> 1224700 2449.40000 -3781.28555 2057.48009 -5838.76564 301.54975 DYNA PROP> 21.25361 -3760.33890 2115.61261 20.94665 2185.73557 DYNA INTERN> 671.52972 924.46825 0.00000 358.41596 329.03531 DYNA EXTERN> -1833.97784 -3729.81068 0.00000 -2558.42636 0.00000 DYNA PRESS> 0.00000 -1457.15705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224700 UPDECI: Nonbond update at step 1224720 UPDECI: Nonbond update at step 1224740 UPDECI: Nonbond update at step 1224760 UPDECI: Nonbond update at step 1224780 DYNA> 1224800 2449.60000 -3779.89890 2052.58272 -5832.48162 300.83198 DYNA PROP> 21.36273 -3760.02063 2111.51021 19.87827 2857.29934 DYNA INTERN> 678.65691 926.71181 0.00000 370.56753 314.24251 DYNA EXTERN> -1869.16736 -3700.81053 0.00000 -2552.68249 0.00000 DYNA PRESS> 0.00000 -1904.86623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1224800 2449.60000 -3779.89890 2052.58272 -5832.48162 300.83198 DYNA PROP> 21.36273 -3758.08174 2111.51021 21.81716 2857.29934 DYNA INTERN> 678.65691 926.71181 0.00000 370.56753 314.24251 DYNA EXTERN> -1869.16736 -3700.81053 0.00000 -2552.68249 0.00000 DYNA PRESS> 0.00000 -1904.86623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224800 UPDECI: Nonbond update at step 1224820 UPDECI: Nonbond update at step 1224840 UPDECI: Nonbond update at step 1224860 UPDECI: Nonbond update at step 1224880 DYNA> 1224900 2449.80000 -3780.29999 2074.17727 -5854.47726 303.99694 DYNA PROP> 21.28357 -3759.34956 2132.83489 20.95044 2057.38988 DYNA INTERN> 670.97157 927.97070 0.00000 374.66024 284.96717 DYNA EXTERN> -1873.52428 -3698.06634 0.00000 -2541.45631 0.00000 DYNA PRESS> 0.00000 -1371.59325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1224900 UPDECI: Nonbond update at step 1224920 UPDECI: Nonbond update at step 1224940 UPDECI: Nonbond update at step 1224960 UPDECI: Nonbond update at step 1224980 DYNA> 1225000 2450.00000 -3779.32548 2051.54466 -5830.87014 300.67984 DYNA PROP> 21.32662 -3758.71767 2110.70326 20.60780 2341.20235 DYNA INTERN> 654.71937 963.14714 0.00000 386.73846 316.06275 DYNA EXTERN> -1889.94585 -3722.92712 0.00000 -2538.66489 0.00000 DYNA PRESS> 0.00000 -1560.80157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2450.00000 -3779.97953 2045.24931 -5825.22883 299.75718 AVER PROP> 21.42348 -3760.10632 2104.85954 19.87321 2126.19472 AVER INTERN> 674.83334 945.73396 0.00000 369.83368 302.80311 AVER EXTERN> -1846.98537 -3720.16233 0.00000 -2551.28522 0.00000 AVER PRESS> 0.00000 -1417.46315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2450.00000 1.26072 24.62785 25.33057 3.60952 FLUC PROP> 0.23948 0.48456 23.88808 1.29491 742.35454 FLUC INTERN> 18.59998 21.10055 0.00000 11.59988 11.75577 FLUC EXTERN> 18.63688 17.89028 0.00000 8.04270 0.00000 FLUC PRESS> 0.00000 494.90302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.56394374E-04 7.56394374E-04 E AT STEP 0 : -3760.4849 -3760.4849 CORR. COEFFICIENT : 0.45061507 0.45061507 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1225000 2450.00000 -3779.32548 2051.54466 -5830.87014 300.67984 DYNA PROP> 21.32662 -3752.72149 2110.70326 26.60399 2341.20235 DYNA INTERN> 654.71937 963.14714 0.00000 386.73846 316.06275 DYNA EXTERN> -1889.94585 -3722.92712 0.00000 -2538.66489 0.00000 DYNA PRESS> 0.00000 -1560.80157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225000 UPDECI: Nonbond update at step 1225020 UPDECI: Nonbond update at step 1225040 UPDECI: Nonbond update at step 1225060 UPDECI: Nonbond update at step 1225080 DYNA> 1225100 2450.20000 -3778.45596 2059.26654 -5837.72250 301.81158 DYNA PROP> 21.37876 -3758.26188 2118.88354 20.19408 1954.58139 DYNA INTERN> 659.81372 951.54237 0.00000 368.73701 304.27138 DYNA EXTERN> -1864.02806 -3739.38616 0.00000 -2518.67276 0.00000 DYNA PRESS> 0.00000 -1303.05426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225100 UPDECI: Nonbond update at step 1225120 UPDECI: Nonbond update at step 1225140 UPDECI: Nonbond update at step 1225160 UPDECI: Nonbond update at step 1225180 DYNA> 1225200 2450.40000 -3778.16933 2058.01986 -5836.18919 301.62886 DYNA PROP> 21.59945 -3758.51407 2118.41870 19.65526 2792.23780 DYNA INTERN> 676.97548 967.14792 0.00000 368.30203 299.30892 DYNA EXTERN> -1919.95717 -3691.15650 0.00000 -2536.80987 0.00000 DYNA PRESS> 0.00000 -1861.49186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1225200 2450.40000 -3778.16933 2058.01986 -5836.18919 301.62886 DYNA PROP> 21.59945 -3752.72303 2118.41870 25.44630 2792.23780 DYNA INTERN> 676.97548 967.14792 0.00000 368.30203 299.30892 DYNA EXTERN> -1919.95717 -3691.15650 0.00000 -2536.80987 0.00000 DYNA PRESS> 0.00000 -1861.49186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225200 UPDECI: Nonbond update at step 1225220 UPDECI: Nonbond update at step 1225240 UPDECI: Nonbond update at step 1225260 UPDECI: Nonbond update at step 1225280 DYNA> 1225300 2450.60000 -3780.34975 2073.35801 -5853.70776 303.87686 DYNA PROP> 21.19277 -3758.49495 2131.69454 21.85480 2409.94461 DYNA INTERN> 662.97918 937.39767 0.00000 362.13926 303.22766 DYNA EXTERN> -1858.88926 -3731.40732 0.00000 -2529.15495 0.00000 DYNA PRESS> 0.00000 -1606.62974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225300 UPDECI: Nonbond update at step 1225320 UPDECI: Nonbond update at step 1225340 UPDECI: Nonbond update at step 1225360 UPDECI: Nonbond update at step 1225380 DYNA> 1225400 2450.80000 -3779.53068 2040.86379 -5820.39446 299.11442 DYNA PROP> 21.32119 -3758.64747 2100.14186 20.88320 2067.23395 DYNA INTERN> 668.55094 945.95487 0.00000 369.31523 294.33156 DYNA EXTERN> -1851.16111 -3719.96490 0.00000 -2527.42105 0.00000 DYNA PRESS> 0.00000 -1378.15597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1225400 2450.80000 -3779.53068 2040.86379 -5820.39446 299.11442 DYNA PROP> 21.32119 -3764.25363 2100.14186 15.27704 2067.23395 DYNA INTERN> 668.55094 945.95487 0.00000 369.31523 294.33156 DYNA EXTERN> -1851.16111 -3719.96490 0.00000 -2527.42105 0.00000 DYNA PRESS> 0.00000 -1378.15597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225400 UPDECI: Nonbond update at step 1225420 UPDECI: Nonbond update at step 1225440 UPDECI: Nonbond update at step 1225460 UPDECI: Nonbond update at step 1225480 DYNA> 1225500 2451.00000 -3778.79828 2057.82212 -5836.62039 301.59988 DYNA PROP> 21.38062 -3758.99262 2118.09395 19.80566 2338.74355 DYNA INTERN> 670.05004 954.84211 0.00000 394.69387 279.44709 DYNA EXTERN> -1888.87087 -3710.62183 0.00000 -2536.16081 0.00000 DYNA PRESS> 0.00000 -1559.16237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225500 UPDECI: Nonbond update at step 1225520 UPDECI: Nonbond update at step 1225540 UPDECI: Nonbond update at step 1225560 UPDECI: Nonbond update at step 1225580 DYNA> 1225600 2451.20000 -3778.52368 2064.54163 -5843.06531 302.58471 DYNA PROP> 21.49801 -3758.44074 2124.50738 20.08294 1921.16102 DYNA INTERN> 672.64935 931.62002 0.00000 361.06317 282.59010 DYNA EXTERN> -1845.65994 -3725.47559 0.00000 -2519.85242 0.00000 DYNA PRESS> 0.00000 -1280.77401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1225600 2451.20000 -3778.52368 2064.54163 -5843.06531 302.58471 DYNA PROP> 21.49801 -3755.33905 2124.50738 23.18463 1921.16102 DYNA INTERN> 672.64935 931.62002 0.00000 361.06317 282.59010 DYNA EXTERN> -1845.65994 -3725.47559 0.00000 -2519.85242 0.00000 DYNA PRESS> 0.00000 -1280.77401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225600 UPDECI: Nonbond update at step 1225620 UPDECI: Nonbond update at step 1225640 UPDECI: Nonbond update at step 1225660 UPDECI: Nonbond update at step 1225680 DYNA> 1225700 2451.40000 -3778.55134 2047.31899 -5825.87033 300.06052 DYNA PROP> 21.58564 -3758.40373 2107.17969 20.14761 2515.15462 DYNA INTERN> 685.99048 916.02922 0.00000 361.12827 295.77335 DYNA EXTERN> -1844.80016 -3701.97897 0.00000 -2538.01252 0.00000 DYNA PRESS> 0.00000 -1676.76975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225700 UPDECI: Nonbond update at step 1225720 UPDECI: Nonbond update at step 1225740 UPDECI: Nonbond update at step 1225760 UPDECI: Nonbond update at step 1225780 DYNA> 1225800 2451.60000 -3778.80894 2062.36832 -5841.17726 302.26619 DYNA PROP> 21.47414 -3759.04336 2122.80279 19.76558 2510.40392 DYNA INTERN> 684.17987 956.45095 0.00000 354.30996 307.20954 DYNA EXTERN> -1840.57785 -3761.32293 0.00000 -2541.42680 0.00000 DYNA PRESS> 0.00000 -1673.60261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1225800 2451.60000 -3778.80894 2062.36832 -5841.17726 302.26619 DYNA PROP> 21.47414 -3763.30727 2122.80279 15.50168 2510.40392 DYNA INTERN> 684.17987 956.45095 0.00000 354.30996 307.20954 DYNA EXTERN> -1840.57785 -3761.32293 0.00000 -2541.42680 0.00000 DYNA PRESS> 0.00000 -1673.60261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225800 UPDECI: Nonbond update at step 1225820 UPDECI: Nonbond update at step 1225840 UPDECI: Nonbond update at step 1225860 UPDECI: Nonbond update at step 1225880 DYNA> 1225900 2451.80000 -3777.06653 2048.50585 -5825.57237 300.23446 DYNA PROP> 21.49274 -3758.17715 2109.48402 18.88937 1675.21298 DYNA INTERN> 672.16277 918.26794 0.00000 367.23406 316.97716 DYNA EXTERN> -1845.75771 -3714.21637 0.00000 -2540.24022 0.00000 DYNA PRESS> 0.00000 -1116.80865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1225900 UPDECI: Nonbond update at step 1225920 UPDECI: Nonbond update at step 1225940 UPDECI: Nonbond update at step 1225960 UPDECI: Nonbond update at step 1225980 DYNA> 1226000 2452.00000 -3779.51732 2050.13114 -5829.64847 300.47267 DYNA PROP> 21.16764 -3758.52541 2109.50918 20.99191 2269.07710 DYNA INTERN> 669.18309 950.38972 0.00000 371.91801 303.74311 DYNA EXTERN> -1867.38000 -3700.48354 0.00000 -2557.01886 0.00000 DYNA PRESS> 0.00000 -1512.71807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2452.00000 -3778.56725 2050.84326 -5829.41051 300.57704 AVER PROP> 21.46079 -3758.57055 2110.84082 19.99669 2055.82136 AVER INTERN> 675.98707 948.14169 0.00000 365.84366 301.12052 AVER EXTERN> -1869.52695 -3716.93312 0.00000 -2534.04339 0.00000 AVER PRESS> 0.00000 -1370.54758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2452.00000 1.11366 26.11060 26.82281 3.82684 FLUC PROP> 0.20604 0.25972 25.38832 1.18205 627.85334 FLUC INTERN> 18.52241 21.07343 0.00000 12.34537 12.07217 FLUC EXTERN> 22.61313 18.86427 0.00000 9.17227 0.00000 FLUC PRESS> 0.00000 418.56890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31431147E-04 1.31431147E-04 E AT STEP 0 : -3758.6363 -3758.6363 CORR. COEFFICIENT : 0.14608224 0.14608224 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1226000 2452.00000 -3779.51732 2050.13114 -5829.64847 300.47267 DYNA PROP> 21.16764 -3760.29225 2109.50918 19.22508 2269.07710 DYNA INTERN> 669.18309 950.38972 0.00000 371.91801 303.74311 DYNA EXTERN> -1867.38000 -3700.48354 0.00000 -2557.01886 0.00000 DYNA PRESS> 0.00000 -1512.71807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226000 UPDECI: Nonbond update at step 1226020 UPDECI: Nonbond update at step 1226040 UPDECI: Nonbond update at step 1226060 UPDECI: Nonbond update at step 1226080 DYNA> 1226100 2452.20000 -3777.28539 2028.76060 -5806.04599 297.34055 DYNA PROP> 21.73020 -3758.47966 2089.78279 18.80573 1479.62926 DYNA INTERN> 691.24559 909.95379 0.00000 364.00683 279.41734 DYNA EXTERN> -1815.09150 -3669.91593 0.00000 -2565.66211 0.00000 DYNA PRESS> 0.00000 -986.41951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226100 UPDECI: Nonbond update at step 1226120 UPDECI: Nonbond update at step 1226140 UPDECI: Nonbond update at step 1226160 UPDECI: Nonbond update at step 1226180 DYNA> 1226200 2452.40000 -3777.45076 2024.59740 -5802.04816 296.73038 DYNA PROP> 21.68022 -3758.93651 2085.74563 18.51425 1410.78330 DYNA INTERN> 681.78455 946.32809 0.00000 371.48576 299.20212 DYNA EXTERN> -1855.54796 -3676.62808 0.00000 -2568.67264 0.00000 DYNA PRESS> 0.00000 -940.52220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1226200 2452.40000 -3777.45076 2024.59740 -5802.04816 296.73038 DYNA PROP> 21.68022 -3756.49758 2085.74563 20.95318 1410.78330 DYNA INTERN> 681.78455 946.32809 0.00000 371.48576 299.20212 DYNA EXTERN> -1855.54796 -3676.62808 0.00000 -2568.67264 0.00000 DYNA PRESS> 0.00000 -940.52220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226200 UPDECI: Nonbond update at step 1226220 UPDECI: Nonbond update at step 1226240 UPDECI: Nonbond update at step 1226260 UPDECI: Nonbond update at step 1226280 DYNA> 1226300 2452.60000 -3778.19167 2029.07124 -5807.26290 297.38608 DYNA PROP> 21.64497 -3759.13861 2089.88836 19.05306 1952.51347 DYNA INTERN> 695.72657 924.63288 0.00000 355.74001 308.38523 DYNA EXTERN> -1820.67171 -3725.73846 0.00000 -2545.33743 0.00000 DYNA PRESS> 0.00000 -1301.67564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226300 UPDECI: Nonbond update at step 1226320 UPDECI: Nonbond update at step 1226340 UPDECI: Nonbond update at step 1226360 UPDECI: Nonbond update at step 1226380 DYNA> 1226400 2452.80000 -3778.90589 2039.12183 -5818.02772 298.85912 DYNA PROP> 21.41167 -3759.47640 2099.36737 19.42948 1588.32566 DYNA INTERN> 660.55714 969.89511 0.00000 364.65887 297.92990 DYNA EXTERN> -1873.00102 -3681.30607 0.00000 -2556.76166 0.00000 DYNA PRESS> 0.00000 -1058.88377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1226400 2452.80000 -3778.90589 2039.12183 -5818.02772 298.85912 DYNA PROP> 21.41167 -3762.30402 2099.36737 16.60187 1588.32566 DYNA INTERN> 660.55714 969.89511 0.00000 364.65887 297.92990 DYNA EXTERN> -1873.00102 -3681.30607 0.00000 -2556.76166 0.00000 DYNA PRESS> 0.00000 -1058.88377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226400 UPDECI: Nonbond update at step 1226420 UPDECI: Nonbond update at step 1226440 UPDECI: Nonbond update at step 1226460 UPDECI: Nonbond update at step 1226480 DYNA> 1226500 2453.00000 -3777.71601 1999.52242 -5777.23843 293.05532 DYNA PROP> 21.24089 -3758.82944 2060.12889 18.88658 1741.10958 DYNA INTERN> 673.35803 967.00195 0.00000 380.41363 293.43887 DYNA EXTERN> -1858.58496 -3694.38570 0.00000 -2538.48024 0.00000 DYNA PRESS> 0.00000 -1160.73972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226500 UPDECI: Nonbond update at step 1226520 UPDECI: Nonbond update at step 1226540 UPDECI: Nonbond update at step 1226560 UPDECI: Nonbond update at step 1226580 DYNA> 1226600 2453.20000 -3776.34446 2030.37852 -5806.72299 297.57768 DYNA PROP> 22.06264 -3759.05797 2093.94726 17.28650 1233.91152 DYNA INTERN> 692.19170 945.81294 0.00000 376.11456 299.27606 DYNA EXTERN> -1807.84356 -3774.59389 0.00000 -2537.68081 0.00000 DYNA PRESS> 0.00000 -822.60768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1226600 2453.20000 -3776.34446 2030.37852 -5806.72299 297.57768 DYNA PROP> 22.06264 -3757.09027 2093.94726 19.25420 1233.91152 DYNA INTERN> 692.19170 945.81294 0.00000 376.11456 299.27606 DYNA EXTERN> -1807.84356 -3774.59389 0.00000 -2537.68081 0.00000 DYNA PRESS> 0.00000 -822.60768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226600 UPDECI: Nonbond update at step 1226620 UPDECI: Nonbond update at step 1226640 UPDECI: Nonbond update at step 1226660 UPDECI: Nonbond update at step 1226680 DYNA> 1226700 2453.40000 -3780.96047 2069.19037 -5850.15084 303.26604 DYNA PROP> 21.19932 -3758.22312 2127.85461 22.73734 1940.88037 DYNA INTERN> 660.85983 917.78369 0.00000 374.58024 285.90676 DYNA EXTERN> -1831.24908 -3710.04817 0.00000 -2547.98411 0.00000 DYNA PRESS> 0.00000 -1293.92025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226700 UPDECI: Nonbond update at step 1226720 UPDECI: Nonbond update at step 1226740 UPDECI: Nonbond update at step 1226760 UPDECI: Nonbond update at step 1226780 DYNA> 1226800 2453.60000 -3777.80430 2040.63763 -5818.44193 299.08128 DYNA PROP> 21.80150 -3758.66422 2102.44678 19.14008 2746.04674 DYNA INTERN> 694.57198 917.89648 0.00000 377.29238 320.96785 DYNA EXTERN> -1850.71745 -3732.43179 0.00000 -2546.02139 0.00000 DYNA PRESS> 0.00000 -1830.69782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1226800 2453.60000 -3777.80430 2040.63763 -5818.44193 299.08128 DYNA PROP> 21.80150 -3754.32730 2102.44678 23.47701 2746.04674 DYNA INTERN> 694.57198 917.89648 0.00000 377.29238 320.96785 DYNA EXTERN> -1850.71745 -3732.43179 0.00000 -2546.02139 0.00000 DYNA PRESS> 0.00000 -1830.69782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226800 UPDECI: Nonbond update at step 1226820 UPDECI: Nonbond update at step 1226840 UPDECI: Nonbond update at step 1226860 UPDECI: Nonbond update at step 1226880 DYNA> 1226900 2453.80000 -3777.81050 2010.43910 -5788.24960 294.65530 DYNA PROP> 21.74646 -3758.49584 2072.02999 19.31466 2359.80543 DYNA INTERN> 686.10276 945.77954 0.00000 384.66595 316.91637 DYNA EXTERN> -1853.17591 -3722.94292 0.00000 -2545.59539 0.00000 DYNA PRESS> 0.00000 -1573.20362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1226900 UPDECI: Nonbond update at step 1226920 UPDECI: Nonbond update at step 1226940 UPDECI: Nonbond update at step 1226960 UPDECI: Nonbond update at step 1226980 DYNA> 1227000 2454.00000 -3778.93479 2071.19669 -5850.13148 303.56010 DYNA PROP> 21.44306 -3757.68198 2130.56661 21.25281 1549.36241 DYNA INTERN> 661.21276 946.15108 0.00000 372.19233 269.24961 DYNA EXTERN> -1821.32048 -3755.11387 0.00000 -2522.50290 0.00000 DYNA PRESS> 0.00000 -1032.90827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2454.00000 -3778.84365 2046.41502 -5825.25867 299.92803 AVER PROP> 21.50064 -3758.74973 2106.69852 20.09392 2140.62592 AVER INTERN> 675.82754 942.18765 0.00000 367.85122 297.43260 AVER EXTERN> -1844.12475 -3715.13365 0.00000 -2549.29927 0.00000 AVER PRESS> 0.00000 -1427.08395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2454.00000 1.17110 23.83082 24.65024 3.49271 FLUC PROP> 0.22558 0.46942 23.12094 1.20724 699.64343 FLUC INTERN> 17.33216 20.89720 0.00000 12.97707 11.00263 FLUC EXTERN> 18.85603 23.39729 0.00000 12.35910 0.00000 FLUC PRESS> 0.00000 466.42895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.73676840E-04 8.73676840E-04 E AT STEP 0 : -3759.1870 -3759.1870 CORR. COEFFICIENT : 0.53727741 0.53727741 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1227000 2454.00000 -3778.93479 2071.19669 -5850.13148 303.56010 DYNA PROP> 21.44306 -3760.88293 2130.56661 18.05185 1549.36241 DYNA INTERN> 661.21276 946.15108 0.00000 372.19233 269.24961 DYNA EXTERN> -1821.32048 -3755.11387 0.00000 -2522.50290 0.00000 DYNA PRESS> 0.00000 -1032.90827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227000 UPDECI: Nonbond update at step 1227020 UPDECI: Nonbond update at step 1227040 UPDECI: Nonbond update at step 1227060 UPDECI: Nonbond update at step 1227080 DYNA> 1227100 2454.20000 -3775.41107 2022.24444 -5797.65551 296.38552 DYNA PROP> 22.06170 -3757.69210 2085.02086 17.71897 2085.83244 DYNA INTERN> 692.72136 942.03684 0.00000 370.68315 306.66062 DYNA EXTERN> -1853.02170 -3719.09817 0.00000 -2537.63760 0.00000 DYNA PRESS> 0.00000 -1390.55496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227100 UPDECI: Nonbond update at step 1227120 UPDECI: Nonbond update at step 1227140 UPDECI: Nonbond update at step 1227160 UPDECI: Nonbond update at step 1227180 DYNA> 1227200 2454.40000 -3776.66238 2071.93107 -5848.59345 303.66773 DYNA PROP> 21.69692 -3757.13593 2132.94133 19.52645 3237.20620 DYNA INTERN> 701.45495 914.24340 0.00000 366.14341 283.54301 DYNA EXTERN> -1865.47026 -3707.09663 0.00000 -2541.41133 0.00000 DYNA PRESS> 0.00000 -2158.13747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1227200 2454.40000 -3776.66238 2071.93107 -5848.59345 303.66773 DYNA PROP> 21.69692 -3757.86275 2132.94133 18.79964 3237.20620 DYNA INTERN> 701.45495 914.24340 0.00000 366.14341 283.54301 DYNA EXTERN> -1865.47026 -3707.09663 0.00000 -2541.41133 0.00000 DYNA PRESS> 0.00000 -2158.13747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227200 UPDECI: Nonbond update at step 1227220 UPDECI: Nonbond update at step 1227240 UPDECI: Nonbond update at step 1227260 UPDECI: Nonbond update at step 1227280 DYNA> 1227300 2454.60000 -3777.96274 2023.55387 -5801.51661 296.57744 DYNA PROP> 21.72069 -3758.20460 2083.97577 19.75814 269.07099 DYNA INTERN> 669.31380 946.38702 0.00000 364.87374 294.01773 DYNA EXTERN> -1817.62451 -3716.52753 0.00000 -2541.95686 0.00000 DYNA PRESS> 0.00000 -179.38066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227300 UPDECI: Nonbond update at step 1227320 UPDECI: Nonbond update at step 1227340 UPDECI: Nonbond update at step 1227360 UPDECI: Nonbond update at step 1227380 DYNA> 1227400 2454.80000 -3777.71812 2013.96954 -5791.68766 295.17273 DYNA PROP> 21.83790 -3758.36808 2075.07710 19.35004 2416.99051 DYNA INTERN> 702.71029 935.66288 0.00000 367.74377 302.00502 DYNA EXTERN> -1835.71632 -3715.85935 0.00000 -2548.23393 0.00000 DYNA PRESS> 0.00000 -1611.32701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1227400 2454.80000 -3777.71812 2013.96954 -5791.68766 295.17273 DYNA PROP> 21.83790 -3761.79492 2075.07710 15.92320 2416.99051 DYNA INTERN> 702.71029 935.66288 0.00000 367.74377 302.00502 DYNA EXTERN> -1835.71632 -3715.85935 0.00000 -2548.23393 0.00000 DYNA PRESS> 0.00000 -1611.32701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227400 UPDECI: Nonbond update at step 1227420 UPDECI: Nonbond update at step 1227440 UPDECI: Nonbond update at step 1227460 UPDECI: Nonbond update at step 1227480 DYNA> 1227500 2455.00000 -3777.80765 2036.27182 -5814.07947 298.44141 DYNA PROP> 21.60918 -3758.42124 2096.50165 19.38641 2471.30121 DYNA INTERN> 684.22117 927.24583 0.00000 369.80567 301.07121 DYNA EXTERN> -1837.67731 -3710.12888 0.00000 -2548.61716 0.00000 DYNA PRESS> 0.00000 -1647.53414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227500 UPDECI: Nonbond update at step 1227520 UPDECI: Nonbond update at step 1227540 UPDECI: Nonbond update at step 1227560 UPDECI: Nonbond update at step 1227580 DYNA> 1227600 2455.20000 -3779.25242 2073.67013 -5852.92255 303.92261 DYNA PROP> 21.09326 -3757.37431 2131.80792 21.87811 2865.14883 DYNA INTERN> 647.61929 922.12299 0.00000 392.40172 301.08841 DYNA EXTERN> -1885.60721 -3708.83709 0.00000 -2521.71067 0.00000 DYNA PRESS> 0.00000 -1910.09922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1227600 2455.20000 -3779.25242 2073.67013 -5852.92255 303.92261 DYNA PROP> 21.09326 -3763.49408 2131.80792 15.75834 2865.14883 DYNA INTERN> 647.61929 922.12299 0.00000 392.40172 301.08841 DYNA EXTERN> -1885.60721 -3708.83709 0.00000 -2521.71067 0.00000 DYNA PRESS> 0.00000 -1910.09922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227600 UPDECI: Nonbond update at step 1227620 UPDECI: Nonbond update at step 1227640 UPDECI: Nonbond update at step 1227660 UPDECI: Nonbond update at step 1227680 DYNA> 1227700 2455.40000 -3774.74058 2001.43307 -5776.17365 293.33535 DYNA PROP> 21.81616 -3757.80618 2063.51279 16.93440 1812.35536 DYNA INTERN> 694.88777 945.59336 0.00000 379.74269 310.69683 DYNA EXTERN> -1870.07143 -3701.83009 0.00000 -2535.19278 0.00000 DYNA PRESS> 0.00000 -1208.23691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227700 UPDECI: Nonbond update at step 1227720 UPDECI: Nonbond update at step 1227740 UPDECI: Nonbond update at step 1227760 UPDECI: Nonbond update at step 1227780 DYNA> 1227800 2455.60000 -3778.90712 2036.63476 -5815.54188 298.49461 DYNA PROP> 21.09298 -3757.75631 2094.93995 21.15082 1001.21951 DYNA INTERN> 634.95610 958.40171 0.00000 371.43081 316.07784 DYNA EXTERN> -1854.85413 -3704.62240 0.00000 -2536.93181 0.00000 DYNA PRESS> 0.00000 -667.47967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1227800 2455.60000 -3778.90712 2036.63476 -5815.54188 298.49461 DYNA PROP> 21.09298 -3758.38859 2094.93995 20.51853 1001.21951 DYNA INTERN> 634.95610 958.40171 0.00000 371.43081 316.07784 DYNA EXTERN> -1854.85413 -3704.62240 0.00000 -2536.93181 0.00000 DYNA PRESS> 0.00000 -667.47967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227800 UPDECI: Nonbond update at step 1227820 UPDECI: Nonbond update at step 1227840 UPDECI: Nonbond update at step 1227860 UPDECI: Nonbond update at step 1227880 DYNA> 1227900 2455.80000 -3776.02608 2036.15414 -5812.18022 298.42417 DYNA PROP> 21.35256 -3757.53297 2096.35470 18.49311 941.34277 DYNA INTERN> 635.71049 976.07049 0.00000 371.37541 317.87169 DYNA EXTERN> -1885.84079 -3694.42415 0.00000 -2532.94336 0.00000 DYNA PRESS> 0.00000 -627.56184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1227900 UPDECI: Nonbond update at step 1227920 UPDECI: Nonbond update at step 1227940 UPDECI: Nonbond update at step 1227960 UPDECI: Nonbond update at step 1227980 DYNA> 1228000 2456.00000 -3775.99382 2046.76192 -5822.75574 299.97887 DYNA PROP> 21.44556 -3757.25095 2107.15539 18.74287 1537.17219 DYNA INTERN> 649.73497 946.38463 0.00000 383.36089 295.75027 DYNA EXTERN> -1861.62605 -3703.93931 0.00000 -2532.42114 0.00000 DYNA PRESS> 0.00000 -1024.78146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2456.00000 -3777.61942 2042.39238 -5820.01180 299.33846 AVER PROP> 21.48382 -3757.66350 2102.25847 19.95592 2056.75411 AVER INTERN> 672.11030 944.46539 0.00000 371.13731 299.78641 AVER EXTERN> -1856.49509 -3714.18403 0.00000 -2536.83209 0.00000 AVER PRESS> 0.00000 -1371.16941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2456.00000 1.18214 23.72896 24.46760 3.47778 FLUC PROP> 0.23118 0.39363 23.06069 1.20580 764.72725 FLUC INTERN> 18.04529 21.74144 0.00000 12.18581 10.82226 FLUC EXTERN> 19.98318 17.84058 0.00000 9.32337 0.00000 FLUC PRESS> 0.00000 509.81817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.37815076E-04 4.37815076E-04 E AT STEP 0 : -3757.8826 -3757.8826 CORR. COEFFICIENT : 0.32108246 0.32108246 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1228000 2456.00000 -3775.99382 2046.76192 -5822.75574 299.97887 DYNA PROP> 21.44556 -3751.95840 2107.15539 24.03542 1537.17219 DYNA INTERN> 649.73497 946.38463 0.00000 383.36089 295.75027 DYNA EXTERN> -1861.62605 -3703.93931 0.00000 -2532.42114 0.00000 DYNA PRESS> 0.00000 -1024.78146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228000 UPDECI: Nonbond update at step 1228020 UPDECI: Nonbond update at step 1228040 UPDECI: Nonbond update at step 1228060 UPDECI: Nonbond update at step 1228080 DYNA> 1228100 2456.20000 -3777.40726 2049.34360 -5826.75086 300.35725 DYNA PROP> 21.22327 -3757.22522 2108.20185 20.18203 2081.63850 DYNA INTERN> 666.16410 941.27708 0.00000 361.49096 304.68929 DYNA EXTERN> -1873.98396 -3687.40414 0.00000 -2538.98418 0.00000 DYNA PRESS> 0.00000 -1387.75900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228100 UPDECI: Nonbond update at step 1228120 UPDECI: Nonbond update at step 1228140 UPDECI: Nonbond update at step 1228160 UPDECI: Nonbond update at step 1228180 DYNA> 1228200 2456.40000 -3778.71127 2057.31396 -5836.02523 301.52541 DYNA PROP> 21.11987 -3757.22733 2114.92052 21.48393 1852.53820 DYNA INTERN> 652.12810 913.93040 0.00000 402.99926 280.60168 DYNA EXTERN> -1826.73793 -3720.12406 0.00000 -2538.82268 0.00000 DYNA PRESS> 0.00000 -1235.02547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1228200 2456.40000 -3778.71127 2057.31396 -5836.02523 301.52541 DYNA PROP> 21.11987 -3758.44222 2114.92052 20.26905 1852.53820 DYNA INTERN> 652.12810 913.93040 0.00000 402.99926 280.60168 DYNA EXTERN> -1826.73793 -3720.12406 0.00000 -2538.82268 0.00000 DYNA PRESS> 0.00000 -1235.02547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228200 UPDECI: Nonbond update at step 1228220 UPDECI: Nonbond update at step 1228240 UPDECI: Nonbond update at step 1228260 UPDECI: Nonbond update at step 1228280 DYNA> 1228300 2456.60000 -3777.07941 2019.02467 -5796.10408 295.91363 DYNA PROP> 21.29440 -3757.31122 2077.85959 19.76819 2687.16350 DYNA INTERN> 664.55859 975.09706 0.00000 387.19813 298.43280 DYNA EXTERN> -1851.71389 -3719.84142 0.00000 -2549.83535 0.00000 DYNA PRESS> 0.00000 -1791.44233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228300 UPDECI: Nonbond update at step 1228320 UPDECI: Nonbond update at step 1228340 UPDECI: Nonbond update at step 1228360 UPDECI: Nonbond update at step 1228380 DYNA> 1228400 2456.80000 -3775.65763 2032.38255 -5808.04017 297.87139 DYNA PROP> 21.50768 -3757.27091 2092.45432 18.38672 1561.12112 DYNA INTERN> 653.19086 955.68228 0.00000 372.71553 314.82499 DYNA EXTERN> -1822.51226 -3726.15065 0.00000 -2555.79093 0.00000 DYNA PRESS> 0.00000 -1040.74742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1228400 2456.80000 -3775.65763 2032.38255 -5808.04017 297.87139 DYNA PROP> 21.50768 -3758.96163 2092.45432 16.69600 1561.12112 DYNA INTERN> 653.19086 955.68228 0.00000 372.71553 314.82499 DYNA EXTERN> -1822.51226 -3726.15065 0.00000 -2555.79093 0.00000 DYNA PRESS> 0.00000 -1040.74742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228400 UPDECI: Nonbond update at step 1228420 UPDECI: Nonbond update at step 1228440 UPDECI: Nonbond update at step 1228460 UPDECI: Nonbond update at step 1228480 DYNA> 1228500 2457.00000 -3776.68357 2014.24722 -5790.93078 295.21343 DYNA PROP> 21.23793 -3757.35062 2073.06114 19.33294 2008.43411 DYNA INTERN> 667.75936 950.23748 0.00000 405.05288 298.52966 DYNA EXTERN> -1864.43356 -3695.22717 0.00000 -2552.84944 0.00000 DYNA PRESS> 0.00000 -1338.95607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228500 UPDECI: Nonbond update at step 1228520 UPDECI: Nonbond update at step 1228540 UPDECI: Nonbond update at step 1228560 UPDECI: Nonbond update at step 1228580 DYNA> 1228600 2457.20000 -3779.30488 2029.77027 -5809.07516 297.48853 DYNA PROP> 20.95888 -3757.52916 2087.10695 21.77572 2383.53377 DYNA INTERN> 666.16743 955.79936 0.00000 377.27775 295.39876 DYNA EXTERN> -1838.72597 -3710.54460 0.00000 -2554.44788 0.00000 DYNA PRESS> 0.00000 -1589.02251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1228600 2457.20000 -3779.30488 2029.77027 -5809.07516 297.48853 DYNA PROP> 20.95888 -3764.56926 2087.10695 14.73562 2383.53377 DYNA INTERN> 666.16743 955.79936 0.00000 377.27775 295.39876 DYNA EXTERN> -1838.72597 -3710.54460 0.00000 -2554.44788 0.00000 DYNA PRESS> 0.00000 -1589.02251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228600 UPDECI: Nonbond update at step 1228620 UPDECI: Nonbond update at step 1228640 UPDECI: Nonbond update at step 1228660 UPDECI: Nonbond update at step 1228680 DYNA> 1228700 2457.40000 -3778.98847 2069.88399 -5848.87246 303.36770 DYNA PROP> 21.02192 -3757.76507 2128.08525 21.22341 2457.78886 DYNA INTERN> 670.50543 921.30306 0.00000 386.49499 296.27173 DYNA EXTERN> -1849.91145 -3720.00995 0.00000 -2553.52626 0.00000 DYNA PRESS> 0.00000 -1638.52591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228700 UPDECI: Nonbond update at step 1228720 UPDECI: Nonbond update at step 1228740 UPDECI: Nonbond update at step 1228760 UPDECI: Nonbond update at step 1228780 DYNA> 1228800 2457.60000 -3778.42857 2056.70015 -5835.12872 301.43544 DYNA PROP> 21.39493 -3757.42316 2116.12905 21.00541 1117.48481 DYNA INTERN> 650.51922 966.00930 0.00000 390.19438 293.10907 DYNA EXTERN> -1837.36126 -3763.25320 0.00000 -2534.34624 0.00000 DYNA PRESS> 0.00000 -744.98987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1228800 2457.60000 -3778.42857 2056.70015 -5835.12872 301.43544 DYNA PROP> 21.39493 -3765.20335 2116.12905 13.22522 1117.48481 DYNA INTERN> 650.51922 966.00930 0.00000 390.19438 293.10907 DYNA EXTERN> -1837.36126 -3763.25320 0.00000 -2534.34624 0.00000 DYNA PRESS> 0.00000 -744.98987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228800 UPDECI: Nonbond update at step 1228820 UPDECI: Nonbond update at step 1228840 UPDECI: Nonbond update at step 1228860 UPDECI: Nonbond update at step 1228880 DYNA> 1228900 2457.80000 -3776.58684 2023.39215 -5799.97899 296.55373 DYNA PROP> 21.55298 -3756.62268 2084.12911 19.96416 2608.64564 DYNA INTERN> 689.41281 975.93774 0.00000 381.81852 300.95434 DYNA EXTERN> -1838.68509 -3785.84652 0.00000 -2523.57078 0.00000 DYNA PRESS> 0.00000 -1739.09710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1228900 UPDECI: Nonbond update at step 1228920 UPDECI: Nonbond update at step 1228940 UPDECI: Nonbond update at step 1228960 UPDECI: Nonbond update at step 1228980 DYNA> 1229000 2458.00000 -3775.58560 2020.32394 -5795.90954 296.10405 DYNA PROP> 21.45620 -3756.40913 2081.05323 19.17647 1115.39509 DYNA INTERN> 664.36283 982.51969 0.00000 397.53578 302.00040 DYNA EXTERN> -1834.91593 -3766.06882 0.00000 -2541.34348 0.00000 DYNA PRESS> 0.00000 -743.59672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2458.00000 -3777.05721 2043.03201 -5820.08922 299.43220 AVER PROP> 21.35572 -3757.26152 2102.41247 19.79569 2139.07056 AVER INTERN> 669.61316 941.01668 0.00000 382.03803 303.34972 AVER EXTERN> -1848.15121 -3724.37701 0.00000 -2543.57859 0.00000 AVER PRESS> 0.00000 -1426.04704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2458.00000 1.18827 24.58739 25.28742 3.60359 FLUC PROP> 0.23744 0.44914 24.05116 1.22376 675.30506 FLUC INTERN> 17.90569 19.88269 0.00000 11.85280 11.86678 FLUC EXTERN> 20.75237 27.87293 0.00000 10.59726 0.00000 FLUC PRESS> 0.00000 450.20337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.86063738E-04 1.86063738E-04 E AT STEP 0 : -3757.3546 -3757.3546 CORR. COEFFICIENT : 0.11958902 0.11958902 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1229000 2458.00000 -3775.58560 2020.32394 -5795.90954 296.10405 DYNA PROP> 21.45620 -3744.07756 2081.05323 31.50805 1115.39509 DYNA INTERN> 664.36283 982.51969 0.00000 397.53578 302.00040 DYNA EXTERN> -1834.91593 -3766.06882 0.00000 -2541.34348 0.00000 DYNA PRESS> 0.00000 -743.59672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229000 UPDECI: Nonbond update at step 1229020 UPDECI: Nonbond update at step 1229040 UPDECI: Nonbond update at step 1229060 UPDECI: Nonbond update at step 1229080 DYNA> 1229100 2458.20000 -3776.54173 2060.66418 -5837.20591 302.01642 DYNA PROP> 21.36700 -3755.53554 2120.12225 21.00619 1544.02482 DYNA INTERN> 665.72299 942.36116 0.00000 372.32757 296.35229 DYNA EXTERN> -1856.71745 -3710.70358 0.00000 -2546.54889 0.00000 DYNA PRESS> 0.00000 -1029.34988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229100 UPDECI: Nonbond update at step 1229120 UPDECI: Nonbond update at step 1229140 UPDECI: Nonbond update at step 1229160 UPDECI: Nonbond update at step 1229180 DYNA> 1229200 2458.40000 -3774.91258 2075.85673 -5850.76931 304.24308 DYNA PROP> 21.58010 -3754.65371 2136.49000 20.25887 2038.37466 DYNA INTERN> 680.07585 977.50155 0.00000 358.02069 291.21653 DYNA EXTERN> -1851.04632 -3781.80690 0.00000 -2524.73070 0.00000 DYNA PRESS> 0.00000 -1358.91644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1229200 2458.40000 -3774.91258 2075.85673 -5850.76931 304.24308 DYNA PROP> 21.58010 -3757.39493 2136.49000 17.51764 2038.37466 DYNA INTERN> 680.07585 977.50155 0.00000 358.02069 291.21653 DYNA EXTERN> -1851.04632 -3781.80690 0.00000 -2524.73070 0.00000 DYNA PRESS> 0.00000 -1358.91644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229200 UPDECI: Nonbond update at step 1229220 UPDECI: Nonbond update at step 1229240 UPDECI: Nonbond update at step 1229260 UPDECI: Nonbond update at step 1229280 DYNA> 1229300 2458.60000 -3772.52045 2055.01511 -5827.53556 301.18848 DYNA PROP> 21.84836 -3754.79095 2117.01720 17.72950 2326.47677 DYNA INTERN> 679.52722 923.50105 0.00000 378.00006 308.55360 DYNA EXTERN> -1891.81282 -3693.27564 0.00000 -2532.02904 0.00000 DYNA PRESS> 0.00000 -1550.98451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229300 UPDECI: Nonbond update at step 1229320 UPDECI: Nonbond update at step 1229340 UPDECI: Nonbond update at step 1229360 UPDECI: Nonbond update at step 1229380 DYNA> 1229400 2458.80000 -3777.04546 2078.24648 -5855.29193 304.59333 DYNA PROP> 20.93582 -3754.25983 2135.54548 22.78562 1777.63969 DYNA INTERN> 661.25630 946.02249 0.00000 360.85357 309.42703 DYNA EXTERN> -1878.22116 -3724.30744 0.00000 -2530.32272 0.00000 DYNA PRESS> 0.00000 -1185.09313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1229400 2458.80000 -3777.04546 2078.24648 -5855.29193 304.59333 DYNA PROP> 20.93582 -3756.21402 2135.54548 20.83144 1777.63969 DYNA INTERN> 661.25630 946.02249 0.00000 360.85357 309.42703 DYNA EXTERN> -1878.22116 -3724.30744 0.00000 -2530.32272 0.00000 DYNA PRESS> 0.00000 -1185.09313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229400 UPDECI: Nonbond update at step 1229420 UPDECI: Nonbond update at step 1229440 UPDECI: Nonbond update at step 1229460 UPDECI: Nonbond update at step 1229480 DYNA> 1229500 2459.00000 -3773.96411 2007.00905 -5780.97316 294.15258 DYNA PROP> 21.45113 -3755.02202 2067.69591 18.94209 1986.07086 DYNA INTERN> 645.56360 978.35788 0.00000 388.81848 327.16736 DYNA EXTERN> -1886.00943 -3700.08279 0.00000 -2534.78826 0.00000 DYNA PRESS> 0.00000 -1324.04724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229500 UPDECI: Nonbond update at step 1229520 UPDECI: Nonbond update at step 1229540 UPDECI: Nonbond update at step 1229560 UPDECI: Nonbond update at step 1229580 DYNA> 1229600 2459.20000 -3779.27197 2102.94056 -5882.21253 308.21256 DYNA PROP> 20.74332 -3755.81823 2159.68607 23.45375 2226.28305 DYNA INTERN> 624.21136 947.08280 0.00000 388.12209 292.67181 DYNA EXTERN> -1896.60129 -3687.91485 0.00000 -2549.78445 0.00000 DYNA PRESS> 0.00000 -1484.18870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1229600 2459.20000 -3779.27197 2102.94056 -5882.21253 308.21256 DYNA PROP> 20.74332 -3762.29564 2159.68607 16.97634 2226.28305 DYNA INTERN> 624.21136 947.08280 0.00000 388.12209 292.67181 DYNA EXTERN> -1896.60129 -3687.91485 0.00000 -2549.78445 0.00000 DYNA PRESS> 0.00000 -1484.18870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229600 UPDECI: Nonbond update at step 1229620 UPDECI: Nonbond update at step 1229640 UPDECI: Nonbond update at step 1229660 UPDECI: Nonbond update at step 1229680 DYNA> 1229700 2459.40000 -3776.70073 2032.75391 -5809.45464 297.92582 DYNA PROP> 21.03213 -3755.28361 2091.24129 21.41712 2423.44810 DYNA INTERN> 645.65798 964.69720 0.00000 357.05856 328.65111 DYNA EXTERN> -1862.56553 -3682.91158 0.00000 -2560.04238 0.00000 DYNA PRESS> 0.00000 -1615.63207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229700 UPDECI: Nonbond update at step 1229720 UPDECI: Nonbond update at step 1229740 UPDECI: Nonbond update at step 1229760 UPDECI: Nonbond update at step 1229780 DYNA> 1229800 2459.60000 -3774.84405 2025.41414 -5800.25820 296.85008 DYNA PROP> 21.49904 -3756.02144 2085.45346 18.82262 572.03495 DYNA INTERN> 648.28995 988.02485 0.00000 369.79564 286.94036 DYNA EXTERN> -1838.32488 -3721.49831 0.00000 -2533.48581 0.00000 DYNA PRESS> 0.00000 -381.35664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1229800 2459.60000 -3774.84405 2025.41414 -5800.25820 296.85008 DYNA PROP> 21.49904 -3760.02894 2085.45346 14.81511 572.03495 DYNA INTERN> 648.28995 988.02485 0.00000 369.79564 286.94036 DYNA EXTERN> -1838.32488 -3721.49831 0.00000 -2533.48581 0.00000 DYNA PRESS> 0.00000 -381.35664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229800 UPDECI: Nonbond update at step 1229820 UPDECI: Nonbond update at step 1229840 UPDECI: Nonbond update at step 1229860 UPDECI: Nonbond update at step 1229880 DYNA> 1229900 2459.80000 -3775.30758 2043.76517 -5819.07275 299.53966 DYNA PROP> 21.41488 -3755.85584 2103.73422 19.45173 1933.95479 DYNA INTERN> 676.51263 974.49887 0.00000 365.75792 307.82404 DYNA EXTERN> -1856.12365 -3764.26092 0.00000 -2523.28164 0.00000 DYNA PRESS> 0.00000 -1289.30319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1229900 UPDECI: Nonbond update at step 1229920 UPDECI: Nonbond update at step 1229940 UPDECI: Nonbond update at step 1229960 UPDECI: Nonbond update at step 1229980 DYNA> 1230000 2460.00000 -3775.48062 2103.58254 -5879.06316 308.30665 DYNA PROP> 21.00764 -3754.88808 2161.82746 20.59254 820.64960 DYNA INTERN> 633.42184 937.01884 0.00000 378.96328 314.13551 DYNA EXTERN> -1860.71638 -3768.36231 0.00000 -2513.52394 0.00000 DYNA PRESS> 0.00000 -547.09973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2460.00000 -3775.19084 2049.14740 -5824.33824 300.32849 AVER PROP> 21.41761 -3755.23330 2109.02462 19.95755 2113.40781 AVER INTERN> 672.78361 950.72585 0.00000 375.21119 304.46470 AVER EXTERN> -1868.07320 -3722.67884 0.00000 -2536.77156 0.00000 AVER PRESS> 0.00000 -1408.93854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2460.00000 1.38295 26.90131 27.72024 3.94273 FLUC PROP> 0.24487 0.68098 26.22261 1.33756 740.74721 FLUC INTERN> 18.64005 21.78510 0.00000 14.51444 11.46567 FLUC EXTERN> 20.08925 32.31273 0.00000 11.79805 0.00000 FLUC PRESS> 0.00000 493.83147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.10236720E-04 -6.10236720E-04 E AT STEP 0 : -3754.9279 -3754.9279 CORR. COEFFICIENT : -0.25868701 -0.25868701 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1230000 2460.00000 -3775.48062 2103.58254 -5879.06316 308.30665 DYNA PROP> 21.00764 -3751.76539 2161.82746 23.71523 820.64960 DYNA INTERN> 633.42184 937.01884 0.00000 378.96328 314.13551 DYNA EXTERN> -1860.71638 -3768.36231 0.00000 -2513.52394 0.00000 DYNA PRESS> 0.00000 -547.09973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230000 UPDECI: Nonbond update at step 1230020 UPDECI: Nonbond update at step 1230040 UPDECI: Nonbond update at step 1230060 UPDECI: Nonbond update at step 1230080 DYNA> 1230100 2460.20000 -3776.96102 2092.76831 -5869.72933 306.72169 DYNA PROP> 20.84782 -3754.29492 2148.92769 22.66610 3059.02820 DYNA INTERN> 648.91179 979.25798 0.00000 361.78865 307.30979 DYNA EXTERN> -1917.17933 -3721.07291 0.00000 -2528.74530 0.00000 DYNA PRESS> 0.00000 -2039.35213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230100 UPDECI: Nonbond update at step 1230120 UPDECI: Nonbond update at step 1230140 UPDECI: Nonbond update at step 1230160 UPDECI: Nonbond update at step 1230180 DYNA> 1230200 2460.40000 -3774.09782 2045.71561 -5819.81343 299.82552 DYNA PROP> 21.19367 -3754.43093 2104.98154 19.66689 2304.49943 DYNA INTERN> 638.78152 938.62321 0.00000 365.24036 320.31294 DYNA EXTERN> -1832.89982 -3719.02194 0.00000 -2530.84970 0.00000 DYNA PRESS> 0.00000 -1536.33295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1230200 2460.40000 -3774.09782 2045.71561 -5819.81343 299.82552 DYNA PROP> 21.19367 -3756.88095 2104.98154 17.21688 2304.49943 DYNA INTERN> 638.78152 938.62321 0.00000 365.24036 320.31294 DYNA EXTERN> -1832.89982 -3719.02194 0.00000 -2530.84970 0.00000 DYNA PRESS> 0.00000 -1536.33295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230200 UPDECI: Nonbond update at step 1230220 UPDECI: Nonbond update at step 1230240 UPDECI: Nonbond update at step 1230260 UPDECI: Nonbond update at step 1230280 DYNA> 1230300 2460.60000 -3774.56061 2044.05278 -5818.61338 299.58181 DYNA PROP> 20.93218 -3753.23500 2101.77009 21.32561 2456.92497 DYNA INTERN> 657.31952 970.23772 0.00000 377.65071 296.55794 DYNA EXTERN> -1872.06652 -3722.66310 0.00000 -2525.64966 0.00000 DYNA PRESS> 0.00000 -1637.94998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230300 UPDECI: Nonbond update at step 1230320 UPDECI: Nonbond update at step 1230340 UPDECI: Nonbond update at step 1230360 UPDECI: Nonbond update at step 1230380 DYNA> 1230400 2460.80000 -3772.17610 2057.61628 -5829.79238 301.56971 DYNA PROP> 21.46493 -3753.11860 2117.16507 19.05750 1954.15613 DYNA INTERN> 683.48663 933.64179 0.00000 371.87754 302.84658 DYNA EXTERN> -1865.53719 -3724.85260 0.00000 -2531.25513 0.00000 DYNA PRESS> 0.00000 -1302.77075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1230400 2460.80000 -3772.17610 2057.61628 -5829.79238 301.56971 DYNA PROP> 21.46493 -3752.40710 2117.16507 19.76900 1954.15613 DYNA INTERN> 683.48663 933.64179 0.00000 371.87754 302.84658 DYNA EXTERN> -1865.53719 -3724.85260 0.00000 -2531.25513 0.00000 DYNA PRESS> 0.00000 -1302.77075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230400 UPDECI: Nonbond update at step 1230420 UPDECI: Nonbond update at step 1230440 UPDECI: Nonbond update at step 1230460 UPDECI: Nonbond update at step 1230480 DYNA> 1230500 2461.00000 -3772.83456 2025.15133 -5797.98589 296.81156 DYNA PROP> 21.32879 -3753.19287 2084.29758 19.64169 1563.78851 DYNA INTERN> 670.57631 957.51070 0.00000 379.05538 288.92692 DYNA EXTERN> -1859.11801 -3705.63482 0.00000 -2529.30236 0.00000 DYNA PRESS> 0.00000 -1042.52567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230500 UPDECI: Nonbond update at step 1230520 UPDECI: Nonbond update at step 1230540 UPDECI: Nonbond update at step 1230560 UPDECI: Nonbond update at step 1230580 DYNA> 1230600 2461.20000 -3775.70699 2081.54826 -5857.25525 305.07725 DYNA PROP> 21.20140 -3754.02177 2139.21271 21.68522 986.57461 DYNA INTERN> 657.10922 915.39840 0.00000 371.19187 304.44938 DYNA EXTERN> -1849.61691 -3720.02641 0.00000 -2535.76079 0.00000 DYNA PRESS> 0.00000 -657.71641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1230600 2461.20000 -3775.70699 2081.54826 -5857.25525 305.07725 DYNA PROP> 21.20140 -3759.01851 2139.21271 16.68847 986.57461 DYNA INTERN> 657.10922 915.39840 0.00000 371.19187 304.44938 DYNA EXTERN> -1849.61691 -3720.02641 0.00000 -2535.76079 0.00000 DYNA PRESS> 0.00000 -657.71641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230600 UPDECI: Nonbond update at step 1230620 UPDECI: Nonbond update at step 1230640 UPDECI: Nonbond update at step 1230660 UPDECI: Nonbond update at step 1230680 DYNA> 1230700 2461.40000 -3774.14595 2031.23530 -5805.38125 297.70325 DYNA PROP> 21.41696 -3754.92491 2090.83657 19.22104 2320.41576 DYNA INTERN> 671.47139 971.79098 0.00000 385.36314 304.67883 DYNA EXTERN> -1870.93261 -3709.68959 0.00000 -2558.06339 0.00000 DYNA PRESS> 0.00000 -1546.94384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230700 UPDECI: Nonbond update at step 1230720 UPDECI: Nonbond update at step 1230740 UPDECI: Nonbond update at step 1230760 UPDECI: Nonbond update at step 1230780 DYNA> 1230800 2461.60000 -3774.48568 2054.21128 -5828.69696 301.07067 DYNA PROP> 21.53555 -3754.78807 2113.61034 19.69761 1807.61991 DYNA INTERN> 680.41501 941.25358 0.00000 379.49299 301.63741 DYNA EXTERN> -1844.14367 -3747.59022 0.00000 -2539.76207 0.00000 DYNA PRESS> 0.00000 -1205.07994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1230800 2461.60000 -3774.48568 2054.21128 -5828.69696 301.07067 DYNA PROP> 21.53555 -3755.27702 2113.61034 19.20866 1807.61991 DYNA INTERN> 680.41501 941.25358 0.00000 379.49299 301.63741 DYNA EXTERN> -1844.14367 -3747.59022 0.00000 -2539.76207 0.00000 DYNA PRESS> 0.00000 -1205.07994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230800 UPDECI: Nonbond update at step 1230820 UPDECI: Nonbond update at step 1230840 UPDECI: Nonbond update at step 1230860 UPDECI: Nonbond update at step 1230880 DYNA> 1230900 2461.80000 -3771.95402 2072.34697 -5844.30099 303.72868 DYNA PROP> 21.59118 -3753.81275 2133.21097 18.14127 669.04684 DYNA INTERN> 652.25958 936.13940 0.00000 368.99546 312.15114 DYNA EXTERN> -1834.87504 -3767.72274 0.00000 -2511.24879 0.00000 DYNA PRESS> 0.00000 -446.03123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1230900 UPDECI: Nonbond update at step 1230920 UPDECI: Nonbond update at step 1230940 UPDECI: Nonbond update at step 1230960 UPDECI: Nonbond update at step 1230980 DYNA> 1231000 2462.00000 -3772.57118 2028.21912 -5800.79030 297.26119 DYNA PROP> 21.52674 -3752.66788 2087.62901 19.90330 2372.56967 DYNA INTERN> 683.17739 938.57920 0.00000 387.19739 320.38753 DYNA EXTERN> -1889.63787 -3736.10182 0.00000 -2504.39212 0.00000 DYNA PRESS> 0.00000 -1581.71312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2462.00000 -3773.59012 2054.66897 -5828.25909 301.13775 AVER PROP> 21.36438 -3753.85226 2113.89229 19.73786 2111.93503 AVER INTERN> 671.85319 950.80534 0.00000 373.89137 305.92186 AVER EXTERN> -1860.03843 -3740.22342 0.00000 -2530.46900 0.00000 AVER PRESS> 0.00000 -1407.95668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2462.00000 1.26370 26.08938 26.82332 3.82373 FLUC PROP> 0.22816 0.62863 25.45910 1.19955 604.63127 FLUC INTERN> 18.13746 21.70180 0.00000 11.69366 12.30634 FLUC EXTERN> 20.18682 21.40363 0.00000 12.81152 0.00000 FLUC PRESS> 0.00000 403.08752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.90296255E-04 5.90296255E-04 E AT STEP 0 : -3754.1477 -3754.1477 CORR. COEFFICIENT : 0.27107272 0.27107272 VELOCITIES HAVE BEEN SCALED - 0.99247 OLD TEMPERATURE - 297.2612 NEW TEMPERATURE - 292.7994 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755510E-02 54.969289 VELOCITY : -9.69048459E-15 -2.09142061E-14 6.30219669E-05 ANGULAR MOMENTUM : 1.7355430 -6.5042661 1.02888733E-08 KINETIC ENERGY : 5.62805003E-05 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1231000 2462.00000 -3803.01397 1997.77634 -5800.79030 292.79941 DYNA PROP> 21.52674 -3783.20206 2057.17723 19.81191 2368.45359 DYNA INTERN> 683.17739 938.57920 0.00000 387.19739 320.38753 DYNA EXTERN> -1889.63787 -3736.10182 0.00000 -2504.39212 0.00000 DYNA PRESS> 0.00000 -1578.96906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231000 UPDECI: Nonbond update at step 1231020 UPDECI: Nonbond update at step 1231040 UPDECI: Nonbond update at step 1231060 UPDECI: Nonbond update at step 1231080 DYNA> 1231100 2462.20000 -3802.67647 2071.53665 -5874.21313 303.60992 DYNA PROP> 21.29127 -3783.27902 2131.02119 19.39745 1471.13993 DYNA INTERN> 638.78451 963.78998 0.00000 365.14874 294.87775 DYNA EXTERN> -1882.99737 -3752.87347 0.00000 -2500.94327 0.00000 DYNA PRESS> 0.00000 -980.75995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231100 UPDECI: Nonbond update at step 1231120 UPDECI: Nonbond update at step 1231140 UPDECI: Nonbond update at step 1231160 UPDECI: Nonbond update at step 1231180 DYNA> 1231200 2462.40000 -3804.67914 2056.82456 -5861.50369 301.45368 DYNA PROP> 21.24100 -3783.57634 2115.00208 21.10280 1609.43600 DYNA INTERN> 653.57769 918.23722 0.00000 377.50498 306.37474 DYNA EXTERN> -1872.60951 -3731.26564 0.00000 -2513.32317 0.00000 DYNA PRESS> 0.00000 -1072.95733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1231200 2462.40000 -3804.67914 2056.82456 -5861.50369 301.45368 DYNA PROP> 21.24100 -3779.87935 2115.00208 24.79979 1609.43600 DYNA INTERN> 653.57769 918.23722 0.00000 377.50498 306.37474 DYNA EXTERN> -1872.60951 -3731.26564 0.00000 -2513.32317 0.00000 DYNA PRESS> 0.00000 -1072.95733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231200 UPDECI: Nonbond update at step 1231220 UPDECI: Nonbond update at step 1231240 UPDECI: Nonbond update at step 1231260 UPDECI: Nonbond update at step 1231280 DYNA> 1231300 2462.60000 -3804.13366 2030.52327 -5834.65693 297.59889 DYNA PROP> 21.32055 -3783.43069 2089.24493 20.70298 2101.07098 DYNA INTERN> 688.11869 940.59545 0.00000 354.48974 300.10646 DYNA EXTERN> -1890.83217 -3697.65881 0.00000 -2529.47630 0.00000 DYNA PRESS> 0.00000 -1400.71399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231300 UPDECI: Nonbond update at step 1231320 UPDECI: Nonbond update at step 1231340 UPDECI: Nonbond update at step 1231360 UPDECI: Nonbond update at step 1231380 DYNA> 1231400 2462.80000 -3805.23793 2064.33133 -5869.56926 302.55389 DYNA PROP> 20.89142 -3783.06768 2121.27499 22.17025 2072.19930 DYNA INTERN> 641.62097 921.60150 0.00000 378.07174 300.25421 DYNA EXTERN> -1895.51612 -3693.52740 0.00000 -2522.07416 0.00000 DYNA PRESS> 0.00000 -1381.46620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1231400 2462.80000 -3805.23793 2064.33133 -5869.56926 302.55389 DYNA PROP> 20.89142 -3783.62947 2121.27499 21.60846 2072.19930 DYNA INTERN> 641.62097 921.60150 0.00000 378.07174 300.25421 DYNA EXTERN> -1895.51612 -3693.52740 0.00000 -2522.07416 0.00000 DYNA PRESS> 0.00000 -1381.46620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231400 UPDECI: Nonbond update at step 1231420 UPDECI: Nonbond update at step 1231440 UPDECI: Nonbond update at step 1231460 UPDECI: Nonbond update at step 1231480 DYNA> 1231500 2463.00000 -3801.52730 2048.41107 -5849.93837 300.22057 DYNA PROP> 21.51129 -3783.27861 2108.58762 18.24869 1555.92200 DYNA INTERN> 678.69838 938.02119 0.00000 353.48585 295.18434 DYNA EXTERN> -1889.10418 -3706.85532 0.00000 -2519.36863 0.00000 DYNA PRESS> 0.00000 -1037.28133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231500 UPDECI: Nonbond update at step 1231520 UPDECI: Nonbond update at step 1231540 UPDECI: Nonbond update at step 1231560 UPDECI: Nonbond update at step 1231580 DYNA> 1231600 2463.20000 -3802.17607 2021.47259 -5823.64867 296.27240 DYNA PROP> 21.40030 -3783.13647 2080.90515 19.03960 1470.81905 DYNA INTERN> 693.82996 958.41586 0.00000 358.56282 266.70784 DYNA EXTERN> -1882.16279 -3683.31539 0.00000 -2535.68696 0.00000 DYNA PRESS> 0.00000 -980.54604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1231600 2463.20000 -3802.17607 2021.47259 -5823.64867 296.27240 DYNA PROP> 21.40030 -3782.56310 2080.90515 19.61298 1470.81905 DYNA INTERN> 693.82996 958.41586 0.00000 358.56282 266.70784 DYNA EXTERN> -1882.16279 -3683.31539 0.00000 -2535.68696 0.00000 DYNA PRESS> 0.00000 -980.54604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231600 UPDECI: Nonbond update at step 1231620 UPDECI: Nonbond update at step 1231640 UPDECI: Nonbond update at step 1231660 UPDECI: Nonbond update at step 1231680 DYNA> 1231700 2463.40000 -3801.04540 2054.53556 -5855.58096 301.11820 DYNA PROP> 21.54122 -3782.62976 2115.27929 18.41564 2558.94104 DYNA INTERN> 678.23072 927.95588 0.00000 372.23594 305.82262 DYNA EXTERN> -1869.42784 -3747.19618 0.00000 -2523.20209 0.00000 DYNA PRESS> 0.00000 -1705.96069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231700 UPDECI: Nonbond update at step 1231720 UPDECI: Nonbond update at step 1231740 UPDECI: Nonbond update at step 1231760 UPDECI: Nonbond update at step 1231780 DYNA> 1231800 2463.60000 -3802.54260 2059.19355 -5861.73616 301.80088 DYNA PROP> 21.20492 -3781.65387 2117.50366 20.88873 2135.47688 DYNA INTERN> 656.64060 944.06847 0.00000 360.72255 296.71556 DYNA EXTERN> -1869.10689 -3738.58990 0.00000 -2512.18654 0.00000 DYNA PRESS> 0.00000 -1423.65125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1231800 2463.60000 -3802.54260 2059.19355 -5861.73616 301.80088 DYNA PROP> 21.20492 -3785.48539 2117.50366 17.05721 2135.47688 DYNA INTERN> 656.64060 944.06847 0.00000 360.72255 296.71556 DYNA EXTERN> -1869.10689 -3738.58990 0.00000 -2512.18654 0.00000 DYNA PRESS> 0.00000 -1423.65125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231800 UPDECI: Nonbond update at step 1231820 UPDECI: Nonbond update at step 1231840 UPDECI: Nonbond update at step 1231860 UPDECI: Nonbond update at step 1231880 DYNA> 1231900 2463.80000 -3801.14550 2040.25946 -5841.40496 299.02585 DYNA PROP> 21.13334 -3781.09503 2099.12014 20.05047 1532.63669 DYNA INTERN> 662.76436 939.81179 0.00000 372.37298 297.74942 DYNA EXTERN> -1887.66341 -3724.15771 0.00000 -2502.28240 0.00000 DYNA PRESS> 0.00000 -1021.75780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1231900 UPDECI: Nonbond update at step 1231920 UPDECI: Nonbond update at step 1231940 UPDECI: Nonbond update at step 1231960 UPDECI: Nonbond update at step 1231980 DYNA> 1232000 2464.00000 -3800.07898 2011.40946 -5811.48844 294.79752 DYNA PROP> 21.52843 -3780.78242 2071.46908 19.29655 3344.00478 DYNA INTERN> 679.68971 952.50885 0.00000 366.88512 308.90227 DYNA EXTERN> -1909.80540 -3712.31295 0.00000 -2497.35605 0.00000 DYNA PRESS> 0.00000 -2229.33652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2464.00000 -3802.45301 2039.32558 -5841.77859 298.88898 AVER PROP> 21.35797 -3782.73150 2098.48939 19.72152 2084.59829 AVER INTERN> 671.11317 937.88313 0.00000 368.98565 305.84195 AVER EXTERN> -1883.14256 -3725.86138 0.00000 -2516.59856 0.00000 AVER PRESS> 0.00000 -1389.73219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2464.00000 1.36982 24.16560 24.73184 3.54177 FLUC PROP> 0.19370 0.98587 23.57726 1.06324 690.77307 FLUC INTERN> 17.63045 18.34383 0.00000 10.44279 11.87881 FLUC EXTERN> 16.23999 24.32246 0.00000 11.39480 0.00000 FLUC PRESS> 0.00000 460.51538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.97434094E-03 2.97434094E-03 E AT STEP 0 : -3784.2202 -3784.2202 CORR. COEFFICIENT : 0.87092479 0.87092479 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1232000 2464.00000 -3800.07898 2011.40946 -5811.48844 294.79752 DYNA PROP> 21.52843 -3777.08764 2071.46908 22.99133 3344.00478 DYNA INTERN> 679.68971 952.50885 0.00000 366.88512 308.90227 DYNA EXTERN> -1909.80540 -3712.31295 0.00000 -2497.35605 0.00000 DYNA PRESS> 0.00000 -2229.33652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232000 UPDECI: Nonbond update at step 1232020 UPDECI: Nonbond update at step 1232040 UPDECI: Nonbond update at step 1232060 UPDECI: Nonbond update at step 1232080 DYNA> 1232100 2464.20000 -3800.40458 2062.21424 -5862.61882 302.24360 DYNA PROP> 21.14280 -3779.56985 2120.60730 20.83473 961.00907 DYNA INTERN> 640.83080 954.32757 0.00000 362.93681 300.38401 DYNA EXTERN> -1874.51347 -3760.32966 0.00000 -2486.25488 0.00000 DYNA PRESS> 0.00000 -640.67271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232100 UPDECI: Nonbond update at step 1232120 UPDECI: Nonbond update at step 1232140 UPDECI: Nonbond update at step 1232160 UPDECI: Nonbond update at step 1232180 DYNA> 1232200 2464.40000 -3799.07847 2020.75956 -5819.83804 296.16790 DYNA PROP> 21.58759 -3780.37248 2081.51236 18.70599 2349.07913 DYNA INTERN> 676.27021 984.53122 0.00000 355.08602 298.38698 DYNA EXTERN> -1895.78036 -3732.37630 0.00000 -2505.95581 0.00000 DYNA PRESS> 0.00000 -1566.05275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1232200 2464.40000 -3799.07847 2020.75956 -5819.83804 296.16790 DYNA PROP> 21.58759 -3780.08904 2081.51236 18.98943 2349.07913 DYNA INTERN> 676.27021 984.53122 0.00000 355.08602 298.38698 DYNA EXTERN> -1895.78036 -3732.37630 0.00000 -2505.95581 0.00000 DYNA PRESS> 0.00000 -1566.05275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232200 UPDECI: Nonbond update at step 1232220 UPDECI: Nonbond update at step 1232240 UPDECI: Nonbond update at step 1232260 UPDECI: Nonbond update at step 1232280 DYNA> 1232300 2464.60000 -3798.76341 2033.68422 -5832.44763 298.06217 DYNA PROP> 21.59564 -3780.46916 2093.58811 18.29425 2044.91014 DYNA INTERN> 685.22382 930.93862 0.00000 373.14157 313.03875 DYNA EXTERN> -1887.70161 -3723.78305 0.00000 -2523.30572 0.00000 DYNA PRESS> 0.00000 -1363.27342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232300 UPDECI: Nonbond update at step 1232320 UPDECI: Nonbond update at step 1232340 UPDECI: Nonbond update at step 1232360 UPDECI: Nonbond update at step 1232380 DYNA> 1232400 2464.80000 -3798.59687 2005.87121 -5804.46808 293.98582 DYNA PROP> 21.65250 -3781.40367 2066.61666 17.19319 1548.41421 DYNA INTERN> 686.12090 956.25534 0.00000 361.53565 320.97057 DYNA EXTERN> -1892.32206 -3713.35402 0.00000 -2523.67446 0.00000 DYNA PRESS> 0.00000 -1032.27614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1232400 2464.80000 -3798.59687 2005.87121 -5804.46808 293.98582 DYNA PROP> 21.65250 -3774.96037 2066.61666 23.63650 1548.41421 DYNA INTERN> 686.12090 956.25534 0.00000 361.53565 320.97057 DYNA EXTERN> -1892.32206 -3713.35402 0.00000 -2523.67446 0.00000 DYNA PRESS> 0.00000 -1032.27614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232400 UPDECI: Nonbond update at step 1232420 UPDECI: Nonbond update at step 1232440 UPDECI: Nonbond update at step 1232460 UPDECI: Nonbond update at step 1232480 DYNA> 1232500 2465.00000 -3800.59823 2059.59217 -5860.19040 301.85931 DYNA PROP> 21.49820 -3781.54294 2119.54301 19.05529 1081.40942 DYNA INTERN> 661.16176 947.08682 0.00000 367.69796 284.72046 DYNA EXTERN> -1866.07775 -3733.26329 0.00000 -2521.51635 0.00000 DYNA PRESS> 0.00000 -720.93961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232500 UPDECI: Nonbond update at step 1232520 UPDECI: Nonbond update at step 1232540 UPDECI: Nonbond update at step 1232560 UPDECI: Nonbond update at step 1232580 DYNA> 1232600 2465.20000 -3801.92152 2043.42380 -5845.34531 299.48963 DYNA PROP> 21.51067 -3781.61944 2102.86469 20.30207 1800.56708 DYNA INTERN> 670.70363 964.32537 0.00000 371.13508 306.21527 DYNA EXTERN> -1882.41115 -3757.79500 0.00000 -2517.51850 0.00000 DYNA PRESS> 0.00000 -1200.37805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1232600 2465.20000 -3801.92152 2043.42380 -5845.34531 299.48963 DYNA PROP> 21.51067 -3782.06887 2102.86469 19.85264 1800.56708 DYNA INTERN> 670.70363 964.32537 0.00000 371.13508 306.21527 DYNA EXTERN> -1882.41115 -3757.79500 0.00000 -2517.51850 0.00000 DYNA PRESS> 0.00000 -1200.37805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232600 UPDECI: Nonbond update at step 1232620 UPDECI: Nonbond update at step 1232640 UPDECI: Nonbond update at step 1232660 UPDECI: Nonbond update at step 1232680 DYNA> 1232700 2465.40000 -3801.01840 2037.03579 -5838.05419 298.55338 DYNA PROP> 21.45102 -3781.30458 2097.19138 19.71382 2841.67962 DYNA INTERN> 663.16333 951.99175 0.00000 363.45831 328.29808 DYNA EXTERN> -1865.91890 -3756.15680 0.00000 -2522.88996 0.00000 DYNA PRESS> 0.00000 -1894.45308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232700 UPDECI: Nonbond update at step 1232720 UPDECI: Nonbond update at step 1232740 UPDECI: Nonbond update at step 1232760 UPDECI: Nonbond update at step 1232780 DYNA> 1232800 2465.60000 -3802.61048 2046.63620 -5849.24669 299.96044 DYNA PROP> 21.28692 -3781.63827 2105.32517 20.97221 1697.83619 DYNA INTERN> 658.09411 924.01597 0.00000 369.01641 301.01409 DYNA EXTERN> -1867.87554 -3695.74201 0.00000 -2537.76972 0.00000 DYNA PRESS> 0.00000 -1131.89080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1232800 2465.60000 -3802.61048 2046.63620 -5849.24669 299.96044 DYNA PROP> 21.28692 -3780.69104 2105.32517 21.91944 1697.83619 DYNA INTERN> 658.09411 924.01597 0.00000 369.01641 301.01409 DYNA EXTERN> -1867.87554 -3695.74201 0.00000 -2537.76972 0.00000 DYNA PRESS> 0.00000 -1131.89080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232800 UPDECI: Nonbond update at step 1232820 UPDECI: Nonbond update at step 1232840 UPDECI: Nonbond update at step 1232860 UPDECI: Nonbond update at step 1232880 DYNA> 1232900 2465.80000 -3800.69905 2019.71923 -5820.41828 296.01542 DYNA PROP> 21.57053 -3780.86787 2079.82815 19.83118 2471.10617 DYNA INTERN> 686.48592 964.03824 0.00000 369.49778 304.04120 DYNA EXTERN> -1860.66736 -3763.53903 0.00000 -2520.27503 0.00000 DYNA PRESS> 0.00000 -1647.40411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1232900 UPDECI: Nonbond update at step 1232920 UPDECI: Nonbond update at step 1232940 UPDECI: Nonbond update at step 1232960 UPDECI: Nonbond update at step 1232980 DYNA> 1233000 2466.00000 -3801.93104 2058.08050 -5860.01154 301.63775 DYNA PROP> 21.28723 -3781.62816 2117.22816 20.30288 1813.05647 DYNA INTERN> 669.12325 906.69927 0.00000 365.12360 311.71124 DYNA EXTERN> -1854.64819 -3718.85586 0.00000 -2539.16486 0.00000 DYNA PRESS> 0.00000 -1208.70431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2466.00000 -3800.74109 2036.03757 -5836.77866 298.40708 AVER PROP> 21.38419 -3780.93321 2095.46532 19.80787 2076.53847 AVER INTERN> 671.43731 943.59373 0.00000 364.49957 306.77751 AVER EXTERN> -1877.28037 -3728.37013 0.00000 -2517.43628 0.00000 AVER PRESS> 0.00000 -1384.35898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2466.00000 1.36097 24.16721 24.96782 3.54201 FLUC PROP> 0.23172 0.73143 23.39793 1.26064 713.58319 FLUC INTERN> 18.52920 19.05791 0.00000 9.92277 12.15320 FLUC EXTERN> 17.37115 17.63981 0.00000 12.85045 0.00000 FLUC PRESS> 0.00000 475.72213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.59459557E-03 -1.59459557E-03 E AT STEP 0 : -3780.1351 -3780.1351 CORR. COEFFICIENT : -0.62934386 -0.62934386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1233000 2466.00000 -3801.93104 2058.08050 -5860.01154 301.63775 DYNA PROP> 21.28723 -3786.13344 2117.22816 15.79760 1813.05647 DYNA INTERN> 669.12325 906.69927 0.00000 365.12360 311.71124 DYNA EXTERN> -1854.64819 -3718.85586 0.00000 -2539.16486 0.00000 DYNA PRESS> 0.00000 -1208.70431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233000 UPDECI: Nonbond update at step 1233020 UPDECI: Nonbond update at step 1233040 UPDECI: Nonbond update at step 1233060 UPDECI: Nonbond update at step 1233080 DYNA> 1233100 2466.20000 -3801.23353 2014.67677 -5815.91030 295.27638 DYNA PROP> 21.54160 -3781.99506 2074.87157 19.23848 2702.53175 DYNA INTERN> 674.18083 908.52289 0.00000 380.29759 328.52271 DYNA EXTERN> -1834.27162 -3714.13732 0.00000 -2559.02538 0.00000 DYNA PRESS> 0.00000 -1801.68784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233100 UPDECI: Nonbond update at step 1233120 UPDECI: Nonbond update at step 1233140 UPDECI: Nonbond update at step 1233160 UPDECI: Nonbond update at step 1233180 DYNA> 1233200 2466.40000 -3801.44315 2002.32143 -5803.76458 293.46555 DYNA PROP> 21.41724 -3781.81918 2062.28746 19.62397 2435.68528 DYNA INTERN> 669.28496 942.83477 0.00000 376.11173 318.91447 DYNA EXTERN> -1838.50592 -3737.65307 0.00000 -2534.75152 0.00000 DYNA PRESS> 0.00000 -1623.79019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1233200 2466.40000 -3801.44315 2002.32143 -5803.76458 293.46555 DYNA PROP> 21.41724 -3776.58519 2062.28746 24.85796 2435.68528 DYNA INTERN> 669.28496 942.83477 0.00000 376.11173 318.91447 DYNA EXTERN> -1838.50592 -3737.65307 0.00000 -2534.75152 0.00000 DYNA PRESS> 0.00000 -1623.79019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233200 UPDECI: Nonbond update at step 1233220 UPDECI: Nonbond update at step 1233240 UPDECI: Nonbond update at step 1233260 UPDECI: Nonbond update at step 1233280 DYNA> 1233300 2466.60000 -3801.46055 2004.20186 -5805.66241 293.74115 DYNA PROP> 21.29700 -3781.51941 2063.58823 19.94115 2332.40335 DYNA INTERN> 665.36498 941.70605 0.00000 385.27629 319.73501 DYNA EXTERN> -1863.23244 -3726.53456 0.00000 -2527.97774 0.00000 DYNA PRESS> 0.00000 -1554.93557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233300 UPDECI: Nonbond update at step 1233320 UPDECI: Nonbond update at step 1233340 UPDECI: Nonbond update at step 1233360 UPDECI: Nonbond update at step 1233380 DYNA> 1233400 2466.80000 -3801.56373 2061.48486 -5863.04858 302.13670 DYNA PROP> 21.38912 -3781.79770 2121.31773 19.76603 2422.53427 DYNA INTERN> 652.47068 950.43178 0.00000 370.15974 317.04256 DYNA EXTERN> -1866.23488 -3757.30099 0.00000 -2529.61748 0.00000 DYNA PRESS> 0.00000 -1615.02285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1233400 2466.80000 -3801.56373 2061.48486 -5863.04858 302.13670 DYNA PROP> 21.38912 -3778.58179 2121.31773 22.98194 2422.53427 DYNA INTERN> 652.47068 950.43178 0.00000 370.15974 317.04256 DYNA EXTERN> -1866.23488 -3757.30099 0.00000 -2529.61748 0.00000 DYNA PRESS> 0.00000 -1615.02285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233400 UPDECI: Nonbond update at step 1233420 UPDECI: Nonbond update at step 1233440 UPDECI: Nonbond update at step 1233460 UPDECI: Nonbond update at step 1233480 DYNA> 1233500 2467.00000 -3800.43033 2012.72681 -5813.15713 294.99059 DYNA PROP> 21.32247 -3780.98245 2072.66354 19.44787 2628.29508 DYNA INTERN> 680.58711 1008.59566 0.00000 370.22796 306.65944 DYNA EXTERN> -1907.47327 -3748.97763 0.00000 -2522.77641 0.00000 DYNA PRESS> 0.00000 -1752.19672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233500 UPDECI: Nonbond update at step 1233520 UPDECI: Nonbond update at step 1233540 UPDECI: Nonbond update at step 1233560 UPDECI: Nonbond update at step 1233580 DYNA> 1233600 2467.20000 -3799.76913 2058.25871 -5858.02784 301.66387 DYNA PROP> 21.35449 -3780.41027 2117.86070 19.35886 2144.24172 DYNA INTERN> 670.83070 958.12682 0.00000 369.39790 296.13543 DYNA EXTERN> -1898.04159 -3742.44014 0.00000 -2512.03696 0.00000 DYNA PRESS> 0.00000 -1429.49448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1233600 2467.20000 -3799.76913 2058.25871 -5858.02784 301.66387 DYNA PROP> 21.35449 -3785.84035 2117.86070 13.92878 2144.24172 DYNA INTERN> 670.83070 958.12682 0.00000 369.39790 296.13543 DYNA EXTERN> -1898.04159 -3742.44014 0.00000 -2512.03696 0.00000 DYNA PRESS> 0.00000 -1429.49448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233600 UPDECI: Nonbond update at step 1233620 UPDECI: Nonbond update at step 1233640 UPDECI: Nonbond update at step 1233660 UPDECI: Nonbond update at step 1233680 DYNA> 1233700 2467.40000 -3802.12245 2105.00958 -5907.13203 308.51580 DYNA PROP> 21.18379 -3780.32330 2163.04874 21.79915 855.07754 DYNA INTERN> 666.07459 910.11103 0.00000 346.28948 291.76021 DYNA EXTERN> -1863.54592 -3745.67799 0.00000 -2512.14343 0.00000 DYNA PRESS> 0.00000 -570.05169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233700 UPDECI: Nonbond update at step 1233720 UPDECI: Nonbond update at step 1233740 UPDECI: Nonbond update at step 1233760 UPDECI: Nonbond update at step 1233780 DYNA> 1233800 2467.60000 -3800.49591 2056.33532 -5856.83122 301.38197 DYNA PROP> 21.65060 -3780.60068 2116.26216 19.89523 2578.11908 DYNA INTERN> 680.65136 909.76416 0.00000 369.82917 306.19612 DYNA EXTERN> -1879.15345 -3725.55656 0.00000 -2518.56204 0.00000 DYNA PRESS> 0.00000 -1718.74606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1233800 2467.60000 -3800.49591 2056.33532 -5856.83122 301.38197 DYNA PROP> 21.65060 -3777.86627 2116.26216 22.62964 2578.11908 DYNA INTERN> 680.65136 909.76416 0.00000 369.82917 306.19612 DYNA EXTERN> -1879.15345 -3725.55656 0.00000 -2518.56204 0.00000 DYNA PRESS> 0.00000 -1718.74606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233800 UPDECI: Nonbond update at step 1233820 UPDECI: Nonbond update at step 1233840 UPDECI: Nonbond update at step 1233860 UPDECI: Nonbond update at step 1233880 DYNA> 1233900 2467.80000 -3800.40318 2074.86097 -5875.26414 304.09714 DYNA PROP> 21.44655 -3780.91482 2135.08562 19.48836 2708.61075 DYNA INTERN> 657.84662 936.95574 0.00000 347.75140 317.06925 DYNA EXTERN> -1904.06774 -3714.88610 0.00000 -2515.93332 0.00000 DYNA PRESS> 0.00000 -1805.74050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1233900 UPDECI: Nonbond update at step 1233920 UPDECI: Nonbond update at step 1233940 UPDECI: Nonbond update at step 1233960 UPDECI: Nonbond update at step 1233980 DYNA> 1234000 2468.00000 -3798.49523 1983.83133 -5782.32657 290.75560 DYNA PROP> 21.70617 -3781.21560 2045.96628 17.27963 2407.94673 DYNA INTERN> 688.16333 960.42394 0.00000 366.10223 307.99925 DYNA EXTERN> -1861.82931 -3720.20068 0.00000 -2522.98532 0.00000 DYNA PRESS> 0.00000 -1605.29782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2468.00000 -3801.01036 2038.66703 -5839.67739 298.79246 AVER PROP> 21.39133 -3781.13184 2098.31059 19.87852 2096.37799 AVER INTERN> 668.24956 943.08988 0.00000 364.30919 309.84978 AVER EXTERN> -1871.46506 -3727.46251 0.00000 -2526.24823 0.00000 AVER PRESS> 0.00000 -1397.58533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2468.00000 1.28767 25.72105 26.19940 3.76975 FLUC PROP> 0.20336 0.71786 25.11272 1.16958 775.14357 FLUC INTERN> 16.67991 21.27348 0.00000 12.13068 12.91680 FLUC EXTERN> 25.01308 22.48948 0.00000 16.46917 0.00000 FLUC PRESS> 0.00000 516.76238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.84274839E-03 1.84274839E-03 E AT STEP 0 : -3782.0541 -3782.0541 CORR. COEFFICIENT : 0.74102983 0.74102983 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1234000 2468.00000 -3798.49523 1983.83133 -5782.32657 290.75560 DYNA PROP> 21.70617 -3783.27099 2045.96628 15.22425 2407.94673 DYNA INTERN> 688.16333 960.42394 0.00000 366.10223 307.99925 DYNA EXTERN> -1861.82931 -3720.20068 0.00000 -2522.98532 0.00000 DYNA PRESS> 0.00000 -1605.29782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234000 UPDECI: Nonbond update at step 1234020 UPDECI: Nonbond update at step 1234040 UPDECI: Nonbond update at step 1234060 UPDECI: Nonbond update at step 1234080 DYNA> 1234100 2468.20000 -3802.29748 2055.78533 -5858.08281 301.30137 DYNA PROP> 20.88270 -3780.51564 2113.06215 21.78184 1508.88294 DYNA INTERN> 642.63310 944.09575 0.00000 387.97189 316.96504 DYNA EXTERN> -1882.04966 -3746.10130 0.00000 -2521.59761 0.00000 DYNA PRESS> 0.00000 -1005.92196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234100 UPDECI: Nonbond update at step 1234120 UPDECI: Nonbond update at step 1234140 UPDECI: Nonbond update at step 1234160 UPDECI: Nonbond update at step 1234180 DYNA> 1234200 2468.40000 -3800.14275 2018.24846 -5818.39121 295.79986 DYNA PROP> 21.26572 -3780.47228 2077.83411 19.67046 2154.28543 DYNA INTERN> 672.35776 953.67193 0.00000 365.05191 291.38500 DYNA EXTERN> -1874.54318 -3703.77433 0.00000 -2522.54029 0.00000 DYNA PRESS> 0.00000 -1436.19029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1234200 2468.40000 -3800.14275 2018.24846 -5818.39121 295.79986 DYNA PROP> 21.26572 -3776.18014 2077.83411 23.96261 2154.28543 DYNA INTERN> 672.35776 953.67193 0.00000 365.05191 291.38500 DYNA EXTERN> -1874.54318 -3703.77433 0.00000 -2522.54029 0.00000 DYNA PRESS> 0.00000 -1436.19029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234200 UPDECI: Nonbond update at step 1234220 UPDECI: Nonbond update at step 1234240 UPDECI: Nonbond update at step 1234260 UPDECI: Nonbond update at step 1234280 DYNA> 1234300 2468.60000 -3799.70546 2021.27047 -5820.97593 296.24278 DYNA PROP> 21.58465 -3781.09497 2081.19229 18.61049 2082.28728 DYNA INTERN> 696.65429 929.21256 0.00000 365.98558 312.08586 DYNA EXTERN> -1872.55301 -3716.07381 0.00000 -2536.28741 0.00000 DYNA PRESS> 0.00000 -1388.19152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234300 UPDECI: Nonbond update at step 1234320 UPDECI: Nonbond update at step 1234340 UPDECI: Nonbond update at step 1234360 UPDECI: Nonbond update at step 1234380 DYNA> 1234400 2468.80000 -3801.16233 2048.33485 -5849.49718 300.20940 DYNA PROP> 21.24524 -3781.18619 2107.27635 19.97615 1295.48029 DYNA INTERN> 656.23366 960.47123 0.00000 358.98187 303.77476 DYNA EXTERN> -1845.98522 -3749.64364 0.00000 -2533.32984 0.00000 DYNA PRESS> 0.00000 -863.65352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1234400 2468.80000 -3801.16233 2048.33485 -5849.49718 300.20940 DYNA PROP> 21.24524 -3786.06974 2107.27635 15.09260 1295.48029 DYNA INTERN> 656.23366 960.47123 0.00000 358.98187 303.77476 DYNA EXTERN> -1845.98522 -3749.64364 0.00000 -2533.32984 0.00000 DYNA PRESS> 0.00000 -863.65352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234400 UPDECI: Nonbond update at step 1234420 UPDECI: Nonbond update at step 1234440 UPDECI: Nonbond update at step 1234460 UPDECI: Nonbond update at step 1234480 DYNA> 1234500 2469.00000 -3801.84235 2008.49447 -5810.33681 294.37029 DYNA PROP> 21.29237 -3782.27493 2067.66194 19.56741 2735.01309 DYNA INTERN> 677.61152 962.82063 0.00000 374.91102 310.16335 DYNA EXTERN> -1855.29270 -3726.24174 0.00000 -2554.30889 0.00000 DYNA PRESS> 0.00000 -1823.34206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234500 UPDECI: Nonbond update at step 1234520 UPDECI: Nonbond update at step 1234540 UPDECI: Nonbond update at step 1234560 UPDECI: Nonbond update at step 1234580 DYNA> 1234600 2469.20000 -3802.32397 2038.52987 -5840.85384 298.77236 DYNA PROP> 21.26031 -3782.17687 2096.67461 20.14710 1294.99484 DYNA INTERN> 646.64487 932.93118 0.00000 356.09744 321.08794 DYNA EXTERN> -1858.60703 -3693.52036 0.00000 -2545.48787 0.00000 DYNA PRESS> 0.00000 -863.32989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1234600 2469.20000 -3802.32397 2038.52987 -5840.85384 298.77236 DYNA PROP> 21.26031 -3789.20061 2096.67461 13.12336 1294.99484 DYNA INTERN> 646.64487 932.93118 0.00000 356.09744 321.08794 DYNA EXTERN> -1858.60703 -3693.52036 0.00000 -2545.48787 0.00000 DYNA PRESS> 0.00000 -863.32989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234600 UPDECI: Nonbond update at step 1234620 UPDECI: Nonbond update at step 1234640 UPDECI: Nonbond update at step 1234660 UPDECI: Nonbond update at step 1234680 DYNA> 1234700 2469.40000 -3799.76479 2012.60666 -5812.37145 294.97298 DYNA PROP> 21.49745 -3780.85858 2072.63919 18.90621 1822.20147 DYNA INTERN> 668.15247 966.92245 0.00000 379.75080 309.70094 DYNA EXTERN> -1873.03749 -3729.21279 0.00000 -2534.64784 0.00000 DYNA PRESS> 0.00000 -1214.80098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234700 UPDECI: Nonbond update at step 1234720 UPDECI: Nonbond update at step 1234740 UPDECI: Nonbond update at step 1234760 UPDECI: Nonbond update at step 1234780 DYNA> 1234800 2469.60000 -3800.49673 2032.69584 -5833.19257 297.91731 DYNA PROP> 21.29459 -3781.08514 2092.19401 19.41159 2962.16313 DYNA INTERN> 680.35710 934.87399 0.00000 353.42523 326.72324 DYNA EXTERN> -1846.77828 -3753.59617 0.00000 -2528.19768 0.00000 DYNA PRESS> 0.00000 -1974.77542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1234800 2469.60000 -3800.49673 2032.69584 -5833.19257 297.91731 DYNA PROP> 21.29459 -3782.73485 2092.19401 17.76188 2962.16313 DYNA INTERN> 680.35710 934.87399 0.00000 353.42523 326.72324 DYNA EXTERN> -1846.77828 -3753.59617 0.00000 -2528.19768 0.00000 DYNA PRESS> 0.00000 -1974.77542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234800 UPDECI: Nonbond update at step 1234820 UPDECI: Nonbond update at step 1234840 UPDECI: Nonbond update at step 1234860 UPDECI: Nonbond update at step 1234880 DYNA> 1234900 2469.80000 -3798.73078 2020.34554 -5819.07632 296.10721 DYNA PROP> 21.50680 -3780.40099 2081.14484 18.32980 1693.22052 DYNA INTERN> 686.44854 975.68060 0.00000 341.75113 297.92928 DYNA EXTERN> -1842.95487 -3757.34126 0.00000 -2520.58974 0.00000 DYNA PRESS> 0.00000 -1128.81368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1234900 UPDECI: Nonbond update at step 1234920 UPDECI: Nonbond update at step 1234940 UPDECI: Nonbond update at step 1234960 UPDECI: Nonbond update at step 1234980 DYNA> 1235000 2470.00000 -3797.43483 1998.56818 -5796.00302 292.91547 DYNA PROP> 21.73226 -3780.32910 2060.34236 17.10573 1139.60708 DYNA INTERN> 678.35735 952.93289 0.00000 380.10464 312.83427 DYNA EXTERN> -1875.06936 -3724.57026 0.00000 -2520.59254 0.00000 DYNA PRESS> 0.00000 -759.73805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2470.00000 -3800.69173 2037.48865 -5838.18038 298.61976 AVER PROP> 21.30927 -3780.97119 2096.64711 19.72054 2088.03405 AVER INTERN> 669.84771 946.54081 0.00000 364.50475 303.68271 AVER EXTERN> -1862.06291 -3727.81471 0.00000 -2532.87874 0.00000 AVER PRESS> 0.00000 -1392.02270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2470.00000 1.17286 23.20111 23.89082 3.40042 FLUC PROP> 0.20062 0.64422 22.57073 1.10674 783.17833 FLUC INTERN> 17.85061 19.29566 0.00000 11.89772 13.32981 FLUC EXTERN> 18.95143 20.00481 0.00000 11.74883 0.00000 FLUC PRESS> 0.00000 522.11889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.58520232E-04 3.58520232E-04 E AT STEP 0 : -3781.1506 -3781.1506 CORR. COEFFICIENT : 0.16065384 0.16065384 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1235000 2470.00000 -3797.43483 1998.56818 -5796.00302 292.91547 DYNA PROP> 21.73226 -3778.46078 2060.34236 18.97405 1139.60708 DYNA INTERN> 678.35735 952.93289 0.00000 380.10464 312.83427 DYNA EXTERN> -1875.06936 -3724.57026 0.00000 -2520.59254 0.00000 DYNA PRESS> 0.00000 -759.73805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235000 UPDECI: Nonbond update at step 1235020 UPDECI: Nonbond update at step 1235040 UPDECI: Nonbond update at step 1235060 UPDECI: Nonbond update at step 1235080 DYNA> 1235100 2470.20000 -3799.79828 2037.90313 -5837.70142 298.68050 DYNA PROP> 21.38000 -3781.13005 2097.99308 18.66823 1805.47249 DYNA INTERN> 689.48452 913.66484 0.00000 354.71761 310.16213 DYNA EXTERN> -1833.94489 -3752.21765 0.00000 -2519.56798 0.00000 DYNA PRESS> 0.00000 -1203.64833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235100 UPDECI: Nonbond update at step 1235120 UPDECI: Nonbond update at step 1235140 UPDECI: Nonbond update at step 1235160 UPDECI: Nonbond update at step 1235180 DYNA> 1235200 2470.40000 -3800.11115 2030.31372 -5830.42487 297.56818 DYNA PROP> 21.63681 -3781.13035 2090.77117 18.98080 2206.02774 DYNA INTERN> 697.00007 933.40680 0.00000 353.51241 303.36609 DYNA EXTERN> -1856.67686 -3734.27689 0.00000 -2526.75649 0.00000 DYNA PRESS> 0.00000 -1470.68516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1235200 2470.40000 -3800.11115 2030.31372 -5830.42487 297.56818 DYNA PROP> 21.63681 -3777.20440 2090.77117 22.90675 2206.02774 DYNA INTERN> 697.00007 933.40680 0.00000 353.51241 303.36609 DYNA EXTERN> -1856.67686 -3734.27689 0.00000 -2526.75649 0.00000 DYNA PRESS> 0.00000 -1470.68516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235200 UPDECI: Nonbond update at step 1235220 UPDECI: Nonbond update at step 1235240 UPDECI: Nonbond update at step 1235260 UPDECI: Nonbond update at step 1235280 DYNA> 1235300 2470.60000 -3800.28549 2038.32668 -5838.61217 298.74258 DYNA PROP> 21.47759 -3781.41965 2098.39072 18.86585 2083.17196 DYNA INTERN> 663.43403 928.41836 0.00000 360.37427 326.42069 DYNA EXTERN> -1843.28318 -3732.08566 0.00000 -2541.89068 0.00000 DYNA PRESS> 0.00000 -1388.78131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235300 UPDECI: Nonbond update at step 1235320 UPDECI: Nonbond update at step 1235340 UPDECI: Nonbond update at step 1235360 UPDECI: Nonbond update at step 1235380 DYNA> 1235400 2470.80000 -3798.88554 2027.62165 -5826.50719 297.17362 DYNA PROP> 21.71436 -3781.19836 2088.98036 17.68718 2726.46456 DYNA INTERN> 694.78128 949.00589 0.00000 366.36858 292.18924 DYNA EXTERN> -1873.44508 -3702.23646 0.00000 -2553.17064 0.00000 DYNA PRESS> 0.00000 -1817.64304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1235400 2470.80000 -3798.88554 2027.62165 -5826.50719 297.17362 DYNA PROP> 21.71436 -3782.45512 2088.98036 16.43041 2726.46456 DYNA INTERN> 694.78128 949.00589 0.00000 366.36858 292.18924 DYNA EXTERN> -1873.44508 -3702.23646 0.00000 -2553.17064 0.00000 DYNA PRESS> 0.00000 -1817.64304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235400 UPDECI: Nonbond update at step 1235420 UPDECI: Nonbond update at step 1235440 UPDECI: Nonbond update at step 1235460 UPDECI: Nonbond update at step 1235480 DYNA> 1235500 2471.00000 -3802.02446 2031.12851 -5833.15298 297.68760 DYNA PROP> 21.18373 -3780.42175 2089.43996 21.60272 3271.34490 DYNA INTERN> 665.86766 992.84533 0.00000 348.88486 287.45013 DYNA EXTERN> -1874.12549 -3706.46664 0.00000 -2547.60882 0.00000 DYNA PRESS> 0.00000 -2180.89660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235500 UPDECI: Nonbond update at step 1235520 UPDECI: Nonbond update at step 1235540 UPDECI: Nonbond update at step 1235560 UPDECI: Nonbond update at step 1235580 DYNA> 1235600 2471.20000 -3800.30826 2038.23204 -5838.54030 298.72871 DYNA PROP> 21.50210 -3780.81517 2099.39863 19.49309 2733.37244 DYNA INTERN> 664.29352 975.58537 0.00000 368.35174 309.32161 DYNA EXTERN> -1886.43382 -3738.01714 0.00000 -2531.64158 0.00000 DYNA PRESS> 0.00000 -1822.24830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1235600 2471.20000 -3800.30826 2038.23204 -5838.54030 298.72871 DYNA PROP> 21.50210 -3780.62943 2099.39863 19.67883 2733.37244 DYNA INTERN> 664.29352 975.58537 0.00000 368.35174 309.32161 DYNA EXTERN> -1886.43382 -3738.01714 0.00000 -2531.64158 0.00000 DYNA PRESS> 0.00000 -1822.24830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235600 UPDECI: Nonbond update at step 1235620 UPDECI: Nonbond update at step 1235640 UPDECI: Nonbond update at step 1235660 UPDECI: Nonbond update at step 1235680 DYNA> 1235700 2471.40000 -3800.69272 2039.98343 -5840.67615 298.98540 DYNA PROP> 21.57406 -3780.45270 2099.93405 20.24003 1325.36419 DYNA INTERN> 687.47901 949.23287 0.00000 357.83212 279.60634 DYNA EXTERN> -1862.36858 -3733.15200 0.00000 -2519.30590 0.00000 DYNA PRESS> 0.00000 -883.57613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235700 UPDECI: Nonbond update at step 1235720 UPDECI: Nonbond update at step 1235740 UPDECI: Nonbond update at step 1235760 UPDECI: Nonbond update at step 1235780 DYNA> 1235800 2471.60000 -3800.33649 2057.28952 -5857.62601 301.52182 DYNA PROP> 21.38542 -3779.62614 2116.78202 20.71035 1854.49580 DYNA INTERN> 664.31808 917.34586 0.00000 369.37690 326.26863 DYNA EXTERN> -1868.37845 -3754.91932 0.00000 -2511.63770 0.00000 DYNA PRESS> 0.00000 -1236.33053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1235800 2471.60000 -3800.33649 2057.28952 -5857.62601 301.52182 DYNA PROP> 21.38542 -3782.66372 2116.78202 17.67277 1854.49580 DYNA INTERN> 664.31808 917.34586 0.00000 369.37690 326.26863 DYNA EXTERN> -1868.37845 -3754.91932 0.00000 -2511.63770 0.00000 DYNA PRESS> 0.00000 -1236.33053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235800 UPDECI: Nonbond update at step 1235820 UPDECI: Nonbond update at step 1235840 UPDECI: Nonbond update at step 1235860 UPDECI: Nonbond update at step 1235880 DYNA> 1235900 2471.80000 -3797.66235 2025.35679 -5823.01914 296.84168 DYNA PROP> 22.00809 -3779.42944 2087.13341 18.23291 2049.19247 DYNA INTERN> 700.62016 921.57823 0.00000 402.88913 321.57803 DYNA EXTERN> -1895.45939 -3759.51332 0.00000 -2514.71198 0.00000 DYNA PRESS> 0.00000 -1366.12831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1235900 UPDECI: Nonbond update at step 1235920 UPDECI: Nonbond update at step 1235940 UPDECI: Nonbond update at step 1235960 UPDECI: Nonbond update at step 1235980 DYNA> 1236000 2472.00000 -3798.01560 2028.61614 -5826.63175 297.31938 DYNA PROP> 21.61604 -3778.47776 2089.15721 19.53784 2227.08071 DYNA INTERN> 694.59254 965.75334 0.00000 354.55924 307.18742 DYNA EXTERN> -1873.58340 -3763.58951 0.00000 -2511.55137 0.00000 DYNA PRESS> 0.00000 -1484.72047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2472.00000 -3800.34885 2039.69460 -5840.04344 298.94306 AVER PROP> 21.44812 -3780.40543 2099.52295 19.94342 2125.39582 AVER INTERN> 676.47312 946.12754 0.00000 366.13033 303.77364 AVER EXTERN> -1865.82237 -3737.16430 0.00000 -2529.56139 0.00000 AVER PRESS> 0.00000 -1416.93055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2472.00000 1.45958 24.87767 25.78330 3.64614 FLUC PROP> 0.24975 0.79521 24.02328 1.39393 735.05659 FLUC INTERN> 18.86194 22.87871 0.00000 13.78154 12.41977 FLUC EXTERN> 17.42596 25.23025 0.00000 14.55922 0.00000 FLUC PRESS> 0.00000 490.03773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.13980285E-03 2.13980285E-03 E AT STEP 0 : -3781.4764 -3781.4764 CORR. COEFFICIENT : 0.77678733 0.77678733 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1236000 2472.00000 -3798.01560 2028.61614 -5826.63175 297.31938 DYNA PROP> 21.61604 -3779.37832 2089.15721 18.63728 2227.08071 DYNA INTERN> 694.59254 965.75334 0.00000 354.55924 307.18742 DYNA EXTERN> -1873.58340 -3763.58951 0.00000 -2511.55137 0.00000 DYNA PRESS> 0.00000 -1484.72047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236000 UPDECI: Nonbond update at step 1236020 UPDECI: Nonbond update at step 1236040 UPDECI: Nonbond update at step 1236060 UPDECI: Nonbond update at step 1236080 DYNA> 1236100 2472.20000 -3794.94430 2012.79207 -5807.73637 295.00016 DYNA PROP> 21.96945 -3778.08382 2075.69186 16.86048 1680.64645 DYNA INTERN> 703.08688 947.03430 0.00000 361.11830 301.10450 DYNA EXTERN> -1850.50005 -3757.47401 0.00000 -2512.10629 0.00000 DYNA PRESS> 0.00000 -1120.43097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236100 UPDECI: Nonbond update at step 1236120 UPDECI: Nonbond update at step 1236140 UPDECI: Nonbond update at step 1236160 UPDECI: Nonbond update at step 1236180 DYNA> 1236200 2472.40000 -3798.87417 2077.54837 -5876.42254 304.49101 DYNA PROP> 21.09846 -3776.77941 2135.30730 22.09475 2027.32840 DYNA INTERN> 653.51286 932.71981 0.00000 365.17554 296.94142 DYNA EXTERN> -1887.48424 -3740.82327 0.00000 -2496.46467 0.00000 DYNA PRESS> 0.00000 -1351.55227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1236200 2472.40000 -3798.87417 2077.54837 -5876.42254 304.49101 DYNA PROP> 21.09846 -3773.36897 2135.30730 25.50519 2027.32840 DYNA INTERN> 653.51286 932.71981 0.00000 365.17554 296.94142 DYNA EXTERN> -1887.48424 -3740.82327 0.00000 -2496.46467 0.00000 DYNA PRESS> 0.00000 -1351.55227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236200 UPDECI: Nonbond update at step 1236220 UPDECI: Nonbond update at step 1236240 UPDECI: Nonbond update at step 1236260 UPDECI: Nonbond update at step 1236280 DYNA> 1236300 2472.60000 -3799.28170 2069.08431 -5868.36601 303.25050 DYNA PROP> 21.19750 -3778.07841 2127.35243 21.20329 1297.52114 DYNA INTERN> 651.23796 930.49138 0.00000 388.20397 293.93145 DYNA EXTERN> -1870.21803 -3727.58818 0.00000 -2534.42456 0.00000 DYNA PRESS> 0.00000 -865.01410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236300 UPDECI: Nonbond update at step 1236320 UPDECI: Nonbond update at step 1236340 UPDECI: Nonbond update at step 1236360 UPDECI: Nonbond update at step 1236380 DYNA> 1236400 2472.80000 -3799.31370 2066.47736 -5865.79106 302.86842 DYNA PROP> 21.26794 -3778.88138 2125.45467 20.43233 2010.20860 DYNA INTERN> 665.78139 911.48207 0.00000 374.50965 310.00581 DYNA EXTERN> -1839.82909 -3743.16668 0.00000 -2544.57423 0.00000 DYNA PRESS> 0.00000 -1340.13907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1236400 2472.80000 -3799.31370 2066.47736 -5865.79106 302.86842 DYNA PROP> 21.26794 -3782.21216 2125.45467 17.10155 2010.20860 DYNA INTERN> 665.78139 911.48207 0.00000 374.50965 310.00581 DYNA EXTERN> -1839.82909 -3743.16668 0.00000 -2544.57423 0.00000 DYNA PRESS> 0.00000 -1340.13907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236400 UPDECI: Nonbond update at step 1236420 UPDECI: Nonbond update at step 1236440 UPDECI: Nonbond update at step 1236460 UPDECI: Nonbond update at step 1236480 DYNA> 1236500 2473.00000 -3798.09146 2008.35994 -5806.45140 294.35057 DYNA PROP> 21.58996 -3778.83252 2068.49169 19.25894 2283.21632 DYNA INTERN> 692.03081 922.03623 0.00000 377.97380 323.59793 DYNA EXTERN> -1835.73649 -3740.28416 0.00000 -2546.06952 0.00000 DYNA PRESS> 0.00000 -1522.14421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236500 UPDECI: Nonbond update at step 1236520 UPDECI: Nonbond update at step 1236540 UPDECI: Nonbond update at step 1236560 UPDECI: Nonbond update at step 1236580 DYNA> 1236600 2473.20000 -3798.93437 2069.17325 -5868.10761 303.26353 DYNA PROP> 21.24157 -3778.65221 2127.18954 20.28215 1866.73909 DYNA INTERN> 655.84863 942.92327 0.00000 392.29896 284.72963 DYNA EXTERN> -1886.06205 -3720.73725 0.00000 -2537.10880 0.00000 DYNA PRESS> 0.00000 -1244.49273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1236600 2473.20000 -3798.93437 2069.17325 -5868.10761 303.26353 DYNA PROP> 21.24157 -3768.77330 2127.18954 30.16107 1866.73909 DYNA INTERN> 655.84863 942.92327 0.00000 392.29896 284.72963 DYNA EXTERN> -1886.06205 -3720.73725 0.00000 -2537.10880 0.00000 DYNA PRESS> 0.00000 -1244.49273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236600 UPDECI: Nonbond update at step 1236620 UPDECI: Nonbond update at step 1236640 UPDECI: Nonbond update at step 1236660 UPDECI: Nonbond update at step 1236680 DYNA> 1236700 2473.40000 -3798.78997 2026.83033 -5825.62030 297.05764 DYNA PROP> 21.35580 -3779.91789 2086.19167 18.87208 3410.88380 DYNA INTERN> 679.46912 959.52726 0.00000 370.64687 304.79465 DYNA EXTERN> -1879.24358 -3707.77459 0.00000 -2553.04002 0.00000 DYNA PRESS> 0.00000 -2273.92253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236700 UPDECI: Nonbond update at step 1236720 UPDECI: Nonbond update at step 1236740 UPDECI: Nonbond update at step 1236760 UPDECI: Nonbond update at step 1236780 DYNA> 1236800 2473.60000 -3799.03623 2018.39523 -5817.43147 295.82137 DYNA PROP> 21.22173 -3778.98944 2077.26719 20.04679 1561.97891 DYNA INTERN> 669.67648 985.15443 0.00000 356.64934 311.44459 DYNA EXTERN> -1881.75990 -3718.99635 0.00000 -2539.60005 0.00000 DYNA PRESS> 0.00000 -1041.31927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1236800 2473.60000 -3799.03623 2018.39523 -5817.43147 295.82137 DYNA PROP> 21.22173 -3779.81867 2077.26719 19.21757 1561.97891 DYNA INTERN> 669.67648 985.15443 0.00000 356.64934 311.44459 DYNA EXTERN> -1881.75990 -3718.99635 0.00000 -2539.60005 0.00000 DYNA PRESS> 0.00000 -1041.31927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236800 UPDECI: Nonbond update at step 1236820 UPDECI: Nonbond update at step 1236840 UPDECI: Nonbond update at step 1236860 UPDECI: Nonbond update at step 1236880 DYNA> 1236900 2473.80000 -3797.80730 2025.94340 -5823.75070 296.92765 DYNA PROP> 21.25876 -3777.87300 2084.98901 19.93430 1738.10821 DYNA INTERN> 664.33079 960.41578 0.00000 371.84001 306.07700 DYNA EXTERN> -1852.77935 -3749.74991 0.00000 -2523.88503 0.00000 DYNA PRESS> 0.00000 -1158.73881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1236900 UPDECI: Nonbond update at step 1236920 UPDECI: Nonbond update at step 1236940 UPDECI: Nonbond update at step 1236960 UPDECI: Nonbond update at step 1236980 DYNA> 1237000 2474.00000 -3798.01019 2053.97761 -5851.98780 301.03642 DYNA PROP> 21.30603 -3777.58097 2112.49834 20.42923 2360.23230 DYNA INTERN> 676.90808 943.20609 0.00000 386.09910 306.36927 DYNA EXTERN> -1890.21858 -3745.26008 0.00000 -2529.09169 0.00000 DYNA PRESS> 0.00000 -1573.48820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2474.00000 -3798.11976 2034.92029 -5833.04005 298.24333 AVER PROP> 21.38145 -3778.33753 2094.26554 19.78223 2130.78820 AVER INTERN> 674.02582 939.17466 0.00000 379.34193 303.67966 AVER EXTERN> -1863.19483 -3736.20196 0.00000 -2529.86534 0.00000 AVER PRESS> 0.00000 -1420.52547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2474.00000 1.35788 25.41814 26.11084 3.72535 FLUC PROP> 0.23797 0.83096 24.80162 1.24394 711.71351 FLUC INTERN> 18.38974 21.41368 0.00000 12.77778 11.44355 FLUC EXTERN> 18.67152 21.21776 0.00000 17.14346 0.00000 FLUC PRESS> 0.00000 474.47568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.94826759E-04 -8.94826759E-04 E AT STEP 0 : -3777.8897 -3777.8897 CORR. COEFFICIENT : -0.31086367 -0.31086367 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1237000 2474.00000 -3798.01019 2053.97761 -5851.98780 301.03642 DYNA PROP> 21.30603 -3780.60883 2112.49834 17.40136 2360.23230 DYNA INTERN> 676.90808 943.20609 0.00000 386.09910 306.36927 DYNA EXTERN> -1890.21858 -3745.26008 0.00000 -2529.09169 0.00000 DYNA PRESS> 0.00000 -1573.48820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237000 UPDECI: Nonbond update at step 1237020 UPDECI: Nonbond update at step 1237040 UPDECI: Nonbond update at step 1237060 UPDECI: Nonbond update at step 1237080 DYNA> 1237100 2474.20000 -3794.56955 1994.26287 -5788.83242 292.28447 DYNA PROP> 21.89730 -3776.79841 2056.18883 17.77114 2914.19227 DYNA INTERN> 688.35352 978.55066 0.00000 363.09312 341.59586 DYNA EXTERN> -1910.54698 -3746.75803 0.00000 -2503.12057 0.00000 DYNA PRESS> 0.00000 -1942.79485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237100 UPDECI: Nonbond update at step 1237120 UPDECI: Nonbond update at step 1237140 UPDECI: Nonbond update at step 1237160 UPDECI: Nonbond update at step 1237180 DYNA> 1237200 2474.40000 -3795.40618 1998.54692 -5793.95310 292.91235 DYNA PROP> 21.61685 -3776.39281 2058.72176 19.01338 1999.48324 DYNA INTERN> 715.66076 928.04721 0.00000 401.42378 282.24674 DYNA EXTERN> -1863.23576 -3764.13988 0.00000 -2493.95596 0.00000 DYNA PRESS> 0.00000 -1332.98882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1237200 2474.40000 -3795.40618 1998.54692 -5793.95310 292.91235 DYNA PROP> 21.61685 -3775.78621 2058.72176 19.61998 1999.48324 DYNA INTERN> 715.66076 928.04721 0.00000 401.42378 282.24674 DYNA EXTERN> -1863.23576 -3764.13988 0.00000 -2493.95596 0.00000 DYNA PRESS> 0.00000 -1332.98882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237200 UPDECI: Nonbond update at step 1237220 UPDECI: Nonbond update at step 1237240 UPDECI: Nonbond update at step 1237260 UPDECI: Nonbond update at step 1237280 DYNA> 1237300 2474.60000 -3795.54489 2055.92853 -5851.47341 301.32235 DYNA PROP> 21.51522 -3776.32343 2115.75296 19.22145 2451.70033 DYNA INTERN> 684.87920 937.89853 0.00000 382.57956 300.84922 DYNA EXTERN> -1898.55132 -3749.20742 0.00000 -2509.92119 0.00000 DYNA PRESS> 0.00000 -1634.46689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237300 UPDECI: Nonbond update at step 1237320 UPDECI: Nonbond update at step 1237340 UPDECI: Nonbond update at step 1237360 UPDECI: Nonbond update at step 1237380 DYNA> 1237400 2474.80000 -3794.89127 2019.31666 -5814.20793 295.95642 DYNA PROP> 21.68289 -3776.55503 2080.41894 18.33624 1181.60828 DYNA INTERN> 677.36646 968.96721 0.00000 379.66799 297.28648 DYNA EXTERN> -1871.84208 -3767.18676 0.00000 -2498.46724 0.00000 DYNA PRESS> 0.00000 -787.73886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1237400 2474.80000 -3794.89127 2019.31666 -5814.20793 295.95642 DYNA PROP> 21.68289 -3773.22747 2080.41894 21.66380 1181.60828 DYNA INTERN> 677.36646 968.96721 0.00000 379.66799 297.28648 DYNA EXTERN> -1871.84208 -3767.18676 0.00000 -2498.46724 0.00000 DYNA PRESS> 0.00000 -787.73886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237400 UPDECI: Nonbond update at step 1237420 UPDECI: Nonbond update at step 1237440 UPDECI: Nonbond update at step 1237460 UPDECI: Nonbond update at step 1237480 DYNA> 1237500 2475.00000 -3797.93070 2065.66344 -5863.59415 302.74913 DYNA PROP> 21.23058 -3777.18669 2123.97938 20.74401 2096.60506 DYNA INTERN> 658.38372 928.36223 0.00000 384.51808 300.47791 DYNA EXTERN> -1892.03840 -3726.54505 0.00000 -2516.75263 0.00000 DYNA PRESS> 0.00000 -1397.73671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237500 UPDECI: Nonbond update at step 1237520 UPDECI: Nonbond update at step 1237540 UPDECI: Nonbond update at step 1237560 UPDECI: Nonbond update at step 1237580 DYNA> 1237600 2475.20000 -3800.98751 2105.50953 -5906.49704 308.58908 DYNA PROP> 20.70274 -3777.32069 2161.66718 23.66682 1294.42288 DYNA INTERN> 651.86075 928.59131 0.00000 360.07376 284.87486 DYNA EXTERN> -1877.47387 -3731.86415 0.00000 -2522.55970 0.00000 DYNA PRESS> 0.00000 -862.94858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1237600 2475.20000 -3800.98751 2105.50953 -5906.49704 308.58908 DYNA PROP> 20.70274 -3789.83764 2161.66718 11.14986 1294.42288 DYNA INTERN> 651.86075 928.59131 0.00000 360.07376 284.87486 DYNA EXTERN> -1877.47387 -3731.86415 0.00000 -2522.55970 0.00000 DYNA PRESS> 0.00000 -862.94858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237600 UPDECI: Nonbond update at step 1237620 UPDECI: Nonbond update at step 1237640 UPDECI: Nonbond update at step 1237660 UPDECI: Nonbond update at step 1237680 DYNA> 1237700 2475.40000 -3797.72093 2016.19606 -5813.91699 295.49906 DYNA PROP> 21.42996 -3777.26795 2075.84603 20.45297 2510.47823 DYNA INTERN> 670.72614 959.62507 0.00000 373.60816 316.29671 DYNA EXTERN> -1893.78282 -3697.51009 0.00000 -2542.88015 0.00000 DYNA PRESS> 0.00000 -1673.65216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237700 UPDECI: Nonbond update at step 1237720 UPDECI: Nonbond update at step 1237740 UPDECI: Nonbond update at step 1237760 UPDECI: Nonbond update at step 1237780 DYNA> 1237800 2475.60000 -3799.12385 2102.14615 -5901.27000 308.09613 DYNA PROP> 21.10842 -3777.88704 2160.15954 21.23681 1280.16765 DYNA INTERN> 650.28000 910.18488 0.00000 383.89991 312.29944 DYNA EXTERN> -1885.13378 -3742.79884 0.00000 -2530.00161 0.00000 DYNA PRESS> 0.00000 -853.44510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1237800 2475.60000 -3799.12385 2102.14615 -5901.27000 308.09613 DYNA PROP> 21.10842 -3788.39330 2160.15954 10.73055 1280.16765 DYNA INTERN> 650.28000 910.18488 0.00000 383.89991 312.29944 DYNA EXTERN> -1885.13378 -3742.79884 0.00000 -2530.00161 0.00000 DYNA PRESS> 0.00000 -853.44510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237800 UPDECI: Nonbond update at step 1237820 UPDECI: Nonbond update at step 1237840 UPDECI: Nonbond update at step 1237860 UPDECI: Nonbond update at step 1237880 DYNA> 1237900 2475.80000 -3799.11464 2110.33621 -5909.45086 309.29649 DYNA PROP> 21.06469 -3777.66357 2168.42379 21.45108 1910.39432 DYNA INTERN> 667.63844 931.43993 0.00000 382.49976 278.03752 DYNA EXTERN> -1881.39416 -3763.68296 0.00000 -2523.98938 0.00000 DYNA PRESS> 0.00000 -1273.59621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1237900 UPDECI: Nonbond update at step 1237920 UPDECI: Nonbond update at step 1237940 UPDECI: Nonbond update at step 1237960 UPDECI: Nonbond update at step 1237980 DYNA> 1238000 2476.00000 -3796.97949 2050.37868 -5847.35817 300.50895 DYNA PROP> 21.55580 -3778.03315 2109.99284 18.94634 582.66977 DYNA INTERN> 664.93592 936.97049 0.00000 380.46336 320.35989 DYNA EXTERN> -1861.77809 -3767.81995 0.00000 -2520.48979 0.00000 DYNA PRESS> 0.00000 -388.44651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2476.00000 -3796.94878 2046.38830 -5843.33707 299.92411 AVER PROP> 21.42744 -3777.13301 2105.83975 19.81576 2069.90497 AVER INTERN> 677.93380 937.94564 0.00000 378.48987 305.75208 AVER EXTERN> -1885.75837 -3740.65874 0.00000 -2517.04136 0.00000 AVER PRESS> 0.00000 -1379.93665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2476.00000 1.44739 27.79863 28.66800 4.07424 FLUC PROP> 0.26838 0.55901 27.00590 1.46242 741.96943 FLUC INTERN> 18.92682 19.97148 0.00000 9.61499 12.96332 FLUC EXTERN> 18.54928 18.01111 0.00000 13.66240 0.00000 FLUC PRESS> 0.00000 494.64629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.36203073E-03 -1.36203073E-03 E AT STEP 0 : -3776.4513 -3776.4513 CORR. COEFFICIENT : -0.70336186 -0.70336186 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1238000 2476.00000 -3796.97949 2050.37868 -5847.35817 300.50895 DYNA PROP> 21.55580 -3781.25422 2109.99284 15.72527 582.66977 DYNA INTERN> 664.93592 936.97049 0.00000 380.46336 320.35989 DYNA EXTERN> -1861.77809 -3767.81995 0.00000 -2520.48979 0.00000 DYNA PRESS> 0.00000 -388.44651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238000 UPDECI: Nonbond update at step 1238020 UPDECI: Nonbond update at step 1238040 UPDECI: Nonbond update at step 1238060 UPDECI: Nonbond update at step 1238080 DYNA> 1238100 2476.20000 -3798.72981 2036.28163 -5835.01144 298.44285 DYNA PROP> 21.28293 -3778.03710 2094.57408 20.69270 1405.18255 DYNA INTERN> 661.39938 951.65017 0.00000 371.85344 305.03961 DYNA EXTERN> -1848.78029 -3752.80806 0.00000 -2523.36571 0.00000 DYNA PRESS> 0.00000 -936.78837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238100 UPDECI: Nonbond update at step 1238120 UPDECI: Nonbond update at step 1238140 UPDECI: Nonbond update at step 1238160 UPDECI: Nonbond update at step 1238180 DYNA> 1238200 2476.40000 -3796.16106 2041.02502 -5837.18608 299.13805 DYNA PROP> 21.72388 -3777.47397 2101.28618 18.68709 2864.47498 DYNA INTERN> 704.84435 925.01389 0.00000 354.01739 305.10059 DYNA EXTERN> -1864.79729 -3724.31222 0.00000 -2537.05279 0.00000 DYNA PRESS> 0.00000 -1909.64998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1238200 2476.40000 -3796.16106 2041.02502 -5837.18608 299.13805 DYNA PROP> 21.72388 -3771.33636 2101.28618 24.82470 2864.47498 DYNA INTERN> 704.84435 925.01389 0.00000 354.01739 305.10059 DYNA EXTERN> -1864.79729 -3724.31222 0.00000 -2537.05279 0.00000 DYNA PRESS> 0.00000 -1909.64998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238200 UPDECI: Nonbond update at step 1238220 UPDECI: Nonbond update at step 1238240 UPDECI: Nonbond update at step 1238260 UPDECI: Nonbond update at step 1238280 DYNA> 1238300 2476.60000 -3799.03517 2097.15024 -5896.18541 307.36392 DYNA PROP> 21.12273 -3777.32631 2154.51943 21.70886 3639.09181 DYNA INTERN> 661.79250 934.85392 0.00000 358.22242 287.31013 DYNA EXTERN> -1869.28407 -3721.33467 0.00000 -2547.74565 0.00000 DYNA PRESS> 0.00000 -2426.06120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238300 UPDECI: Nonbond update at step 1238320 UPDECI: Nonbond update at step 1238340 UPDECI: Nonbond update at step 1238360 UPDECI: Nonbond update at step 1238380 DYNA> 1238400 2476.80000 -3794.83157 2007.55573 -5802.38731 294.23271 DYNA PROP> 21.71070 -3776.42072 2068.38934 18.41085 2363.40605 DYNA INTERN> 694.14733 943.79619 0.00000 368.70605 300.40485 DYNA EXTERN> -1857.32530 -3727.71715 0.00000 -2524.39927 0.00000 DYNA PRESS> 0.00000 -1575.60404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1238400 2476.80000 -3794.83157 2007.55573 -5802.38731 294.23271 DYNA PROP> 21.71070 -3777.07817 2068.38934 17.75340 2363.40605 DYNA INTERN> 694.14733 943.79619 0.00000 368.70605 300.40485 DYNA EXTERN> -1857.32530 -3727.71715 0.00000 -2524.39927 0.00000 DYNA PRESS> 0.00000 -1575.60404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238400 UPDECI: Nonbond update at step 1238420 UPDECI: Nonbond update at step 1238440 UPDECI: Nonbond update at step 1238460 UPDECI: Nonbond update at step 1238480 DYNA> 1238500 2477.00000 -3795.23306 2056.82474 -5852.05779 301.45370 DYNA PROP> 21.56741 -3775.57301 2116.32601 19.66005 1501.53765 DYNA INTERN> 684.76962 924.51932 0.00000 367.04454 296.82953 DYNA EXTERN> -1882.55884 -3727.29980 0.00000 -2515.36218 0.00000 DYNA PRESS> 0.00000 -1001.02510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238500 UPDECI: Nonbond update at step 1238520 UPDECI: Nonbond update at step 1238540 UPDECI: Nonbond update at step 1238560 UPDECI: Nonbond update at step 1238580 DYNA> 1238600 2477.20000 -3795.72950 2055.60103 -5851.33054 301.27435 DYNA PROP> 21.51056 -3775.73365 2114.75673 19.99586 1284.43096 DYNA INTERN> 683.77381 890.89327 0.00000 383.72434 308.83107 DYNA EXTERN> -1865.53689 -3746.63289 0.00000 -2506.38325 0.00000 DYNA PRESS> 0.00000 -856.28731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1238600 2477.20000 -3795.72950 2055.60103 -5851.33054 301.27435 DYNA PROP> 21.51056 -3778.44317 2114.75673 17.28633 1284.43096 DYNA INTERN> 683.77381 890.89327 0.00000 383.72434 308.83107 DYNA EXTERN> -1865.53689 -3746.63289 0.00000 -2506.38325 0.00000 DYNA PRESS> 0.00000 -856.28731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238600 UPDECI: Nonbond update at step 1238620 UPDECI: Nonbond update at step 1238640 UPDECI: Nonbond update at step 1238660 UPDECI: Nonbond update at step 1238680 DYNA> 1238700 2477.40000 -3794.53473 1998.73576 -5793.27049 292.94003 DYNA PROP> 21.56235 -3775.42867 2058.85661 19.10606 2888.32396 DYNA INTERN> 693.47681 945.12440 0.00000 402.08408 316.03668 DYNA EXTERN> -1881.69709 -3745.30468 0.00000 -2522.99069 0.00000 DYNA PRESS> 0.00000 -1925.54930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238700 UPDECI: Nonbond update at step 1238720 UPDECI: Nonbond update at step 1238740 UPDECI: Nonbond update at step 1238760 UPDECI: Nonbond update at step 1238780 DYNA> 1238800 2477.60000 -3796.32688 2053.11767 -5849.44455 300.91039 DYNA PROP> 21.14488 -3774.88728 2110.86217 21.43960 1590.71666 DYNA INTERN> 666.54016 953.45444 0.00000 368.22944 297.48857 DYNA EXTERN> -1864.23458 -3757.62488 0.00000 -2513.29770 0.00000 DYNA PRESS> 0.00000 -1060.47778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1238800 2477.60000 -3796.32688 2053.11767 -5849.44455 300.91039 DYNA PROP> 21.14488 -3768.37395 2110.86217 27.95293 1590.71666 DYNA INTERN> 666.54016 953.45444 0.00000 368.22944 297.48857 DYNA EXTERN> -1864.23458 -3757.62488 0.00000 -2513.29770 0.00000 DYNA PRESS> 0.00000 -1060.47778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238800 UPDECI: Nonbond update at step 1238820 UPDECI: Nonbond update at step 1238840 UPDECI: Nonbond update at step 1238860 UPDECI: Nonbond update at step 1238880 DYNA> 1238900 2477.80000 -3794.07029 2018.62027 -5812.69056 295.85435 DYNA PROP> 21.63876 -3775.72338 2079.06763 18.34691 2177.31456 DYNA INTERN> 683.89169 949.76440 0.00000 372.84554 313.25492 DYNA EXTERN> -1888.70220 -3725.98478 0.00000 -2517.76012 0.00000 DYNA PRESS> 0.00000 -1451.54304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1238900 UPDECI: Nonbond update at step 1238920 UPDECI: Nonbond update at step 1238940 UPDECI: Nonbond update at step 1238960 UPDECI: Nonbond update at step 1238980 DYNA> 1239000 2478.00000 -3794.58570 2035.02813 -5829.61383 298.25914 DYNA PROP> 21.54943 -3775.38593 2094.79802 19.19978 1992.93768 DYNA INTERN> 688.06750 935.89030 0.00000 374.86333 295.92842 DYNA EXTERN> -1872.03763 -3739.25386 0.00000 -2513.07189 0.00000 DYNA PRESS> 0.00000 -1328.62512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2478.00000 -3796.03822 2039.44940 -5835.48763 298.90713 AVER PROP> 21.44195 -3776.27581 2098.73573 19.76242 2109.64161 AVER INTERN> 679.08091 943.94369 0.00000 370.33047 304.02565 AVER EXTERN> -1871.76739 -3737.71881 0.00000 -2523.38215 0.00000 AVER PRESS> 0.00000 -1406.42774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2478.00000 1.32403 24.00286 24.73878 3.51792 FLUC PROP> 0.19777 0.91221 23.40085 1.07050 711.86778 FLUC INTERN> 17.50509 22.38447 0.00000 13.03973 13.17066 FLUC EXTERN> 19.97500 18.33048 0.00000 10.68583 0.00000 FLUC PRESS> 0.00000 474.57852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.80638793E-03 2.80638793E-03 E AT STEP 0 : -3777.6804 -3777.6804 CORR. COEFFICIENT : 0.88810246 0.88810246 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1239000 2478.00000 -3794.58570 2035.02813 -5829.61383 298.25914 DYNA PROP> 21.54943 -3775.33888 2094.79802 19.24682 1992.93768 DYNA INTERN> 688.06750 935.89030 0.00000 374.86333 295.92842 DYNA EXTERN> -1872.03763 -3739.25386 0.00000 -2513.07189 0.00000 DYNA PRESS> 0.00000 -1328.62512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239000 UPDECI: Nonbond update at step 1239020 UPDECI: Nonbond update at step 1239040 UPDECI: Nonbond update at step 1239060 UPDECI: Nonbond update at step 1239080 DYNA> 1239100 2478.20000 -3792.34074 2035.83819 -5828.17894 298.37786 DYNA PROP> 21.77226 -3774.48106 2096.60723 17.85969 2996.74336 DYNA INTERN> 695.84068 964.88825 0.00000 367.15513 298.04774 DYNA EXTERN> -1889.37191 -3756.89203 0.00000 -2507.84679 0.00000 DYNA PRESS> 0.00000 -1997.82891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239100 UPDECI: Nonbond update at step 1239120 UPDECI: Nonbond update at step 1239140 UPDECI: Nonbond update at step 1239160 UPDECI: Nonbond update at step 1239180 DYNA> 1239200 2478.40000 -3795.04894 2076.54546 -5871.59440 304.34402 DYNA PROP> 21.27105 -3774.35222 2134.62479 20.69672 1017.16698 DYNA INTERN> 667.12410 902.86351 0.00000 392.63001 300.07417 DYNA EXTERN> -1877.82192 -3747.73716 0.00000 -2508.72710 0.00000 DYNA PRESS> 0.00000 -678.11132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1239200 2478.40000 -3795.04894 2076.54546 -5871.59440 304.34402 DYNA PROP> 21.27105 -3770.74076 2134.62479 24.30818 1017.16698 DYNA INTERN> 667.12410 902.86351 0.00000 392.63001 300.07417 DYNA EXTERN> -1877.82192 -3747.73716 0.00000 -2508.72710 0.00000 DYNA PRESS> 0.00000 -678.11132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239200 UPDECI: Nonbond update at step 1239220 UPDECI: Nonbond update at step 1239240 UPDECI: Nonbond update at step 1239260 UPDECI: Nonbond update at step 1239280 DYNA> 1239300 2478.60000 -3796.04439 2085.24761 -5881.29200 305.61943 DYNA PROP> 21.35619 -3774.73925 2144.12532 21.30514 3363.26865 DYNA INTERN> 678.62850 951.61422 0.00000 386.03937 281.68228 DYNA EXTERN> -1875.11977 -3786.70278 0.00000 -2517.43382 0.00000 DYNA PRESS> 0.00000 -2242.17910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239300 UPDECI: Nonbond update at step 1239320 UPDECI: Nonbond update at step 1239340 UPDECI: Nonbond update at step 1239360 UPDECI: Nonbond update at step 1239380 DYNA> 1239400 2478.80000 -3794.27489 2013.49277 -5807.76766 295.10286 DYNA PROP> 21.70676 -3776.46384 2074.88178 17.81105 1231.65316 DYNA INTERN> 688.67706 957.93962 0.00000 376.32356 291.43300 DYNA EXTERN> -1858.57547 -3738.35870 0.00000 -2525.20672 0.00000 DYNA PRESS> 0.00000 -821.10210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1239400 2478.80000 -3794.27489 2013.49277 -5807.76766 295.10286 DYNA PROP> 21.70676 -3775.38266 2074.88178 18.89223 1231.65316 DYNA INTERN> 688.67706 957.93962 0.00000 376.32356 291.43300 DYNA EXTERN> -1858.57547 -3738.35870 0.00000 -2525.20672 0.00000 DYNA PRESS> 0.00000 -821.10210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239400 UPDECI: Nonbond update at step 1239420 UPDECI: Nonbond update at step 1239440 UPDECI: Nonbond update at step 1239460 UPDECI: Nonbond update at step 1239480 DYNA> 1239500 2479.00000 -3797.56288 2024.99779 -5822.56067 296.78906 DYNA PROP> 21.38161 -3777.10109 2083.63237 20.46180 1333.82988 DYNA INTERN> 685.09374 954.19193 0.00000 373.67865 305.98338 DYNA EXTERN> -1864.84674 -3733.76557 0.00000 -2542.89606 0.00000 DYNA PRESS> 0.00000 -889.21992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239500 UPDECI: Nonbond update at step 1239520 UPDECI: Nonbond update at step 1239540 UPDECI: Nonbond update at step 1239560 UPDECI: Nonbond update at step 1239580 DYNA> 1239600 2479.20000 -3796.87205 2011.61245 -5808.48450 294.82727 DYNA PROP> 21.28924 -3776.86970 2070.69944 20.00234 1658.36748 DYNA INTERN> 654.14417 947.47168 0.00000 388.51169 297.44435 DYNA EXTERN> -1831.49653 -3715.07534 0.00000 -2549.48451 0.00000 DYNA PRESS> 0.00000 -1105.57832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1239600 2479.20000 -3796.87205 2011.61245 -5808.48450 294.82727 DYNA PROP> 21.28924 -3771.11712 2070.69944 25.75493 1658.36748 DYNA INTERN> 654.14417 947.47168 0.00000 388.51169 297.44435 DYNA EXTERN> -1831.49653 -3715.07534 0.00000 -2549.48451 0.00000 DYNA PRESS> 0.00000 -1105.57832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239600 UPDECI: Nonbond update at step 1239620 UPDECI: Nonbond update at step 1239640 UPDECI: Nonbond update at step 1239660 UPDECI: Nonbond update at step 1239680 DYNA> 1239700 2479.40000 -3797.66442 2070.05740 -5867.72183 303.39312 DYNA PROP> 21.30398 -3777.44408 2128.91420 20.22034 3816.97021 DYNA INTERN> 654.75955 939.74148 0.00000 373.85798 314.00824 DYNA EXTERN> -1838.77104 -3753.83526 0.00000 -2557.48277 0.00000 DYNA PRESS> 0.00000 -2544.64680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239700 UPDECI: Nonbond update at step 1239720 UPDECI: Nonbond update at step 1239740 UPDECI: Nonbond update at step 1239760 UPDECI: Nonbond update at step 1239780 DYNA> 1239800 2479.60000 -3797.09656 2029.75516 -5826.85173 297.48631 DYNA PROP> 21.36774 -3776.50116 2087.70693 20.59541 1047.21485 DYNA INTERN> 697.99693 927.67065 0.00000 387.72487 294.16299 DYNA EXTERN> -1847.32186 -3729.24400 0.00000 -2557.84130 0.00000 DYNA PRESS> 0.00000 -698.14323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1239800 2479.60000 -3797.09656 2029.75516 -5826.85173 297.48631 DYNA PROP> 21.36774 -3776.31200 2087.70693 20.78457 1047.21485 DYNA INTERN> 697.99693 927.67065 0.00000 387.72487 294.16299 DYNA EXTERN> -1847.32186 -3729.24400 0.00000 -2557.84130 0.00000 DYNA PRESS> 0.00000 -698.14323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239800 UPDECI: Nonbond update at step 1239820 UPDECI: Nonbond update at step 1239840 UPDECI: Nonbond update at step 1239860 UPDECI: Nonbond update at step 1239880 DYNA> 1239900 2479.80000 -3795.91435 2064.38223 -5860.29658 302.56135 DYNA PROP> 21.04325 -3774.73306 2122.16221 21.18130 468.12103 DYNA INTERN> 645.22479 903.62697 0.00000 383.26093 301.47340 DYNA EXTERN> -1843.14921 -3709.63106 0.00000 -2541.10241 0.00000 DYNA PRESS> 0.00000 -312.08069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1239900 UPDECI: Nonbond update at step 1239920 UPDECI: Nonbond update at step 1239940 UPDECI: Nonbond update at step 1239960 UPDECI: Nonbond update at step 1239980 DYNA> 1240000 2480.00000 -3793.26474 2029.43315 -5822.69789 297.43912 DYNA PROP> 21.38711 -3774.10960 2088.35325 19.15514 1207.51039 DYNA INTERN> 687.45928 911.54141 0.00000 369.71821 305.38761 DYNA EXTERN> -1856.50990 -3715.98763 0.00000 -2524.30688 0.00000 DYNA PRESS> 0.00000 -805.00692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2480.00000 -3795.47337 2039.86376 -5835.33713 298.96786 AVER PROP> 21.42643 -3775.73909 2099.06786 19.73428 2128.18523 AVER INTERN> 678.36906 941.39162 0.00000 376.04776 302.93493 AVER EXTERN> -1862.92577 -3737.14554 0.00000 -2534.00919 0.00000 AVER PRESS> 0.00000 -1418.79015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2480.00000 1.64879 24.90248 25.57864 3.64977 FLUC PROP> 0.24015 1.14432 24.19525 1.30326 696.31134 FLUC INTERN> 18.49818 19.99991 0.00000 13.54092 11.52919 FLUC EXTERN> 23.14314 22.15963 0.00000 17.97613 0.00000 FLUC PRESS> 0.00000 464.20756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.14776583E-03 -1.14776583E-03 E AT STEP 0 : -3775.1646 -3775.1646 CORR. COEFFICIENT : -0.28954471 -0.28954471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1240000 2480.00000 -3793.26474 2029.43315 -5822.69789 297.43912 DYNA PROP> 21.38711 -3775.07577 2088.35325 18.18897 1207.51039 DYNA INTERN> 687.45928 911.54141 0.00000 369.71821 305.38761 DYNA EXTERN> -1856.50990 -3715.98763 0.00000 -2524.30688 0.00000 DYNA PRESS> 0.00000 -805.00692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240000 UPDECI: Nonbond update at step 1240020 UPDECI: Nonbond update at step 1240040 UPDECI: Nonbond update at step 1240060 UPDECI: Nonbond update at step 1240080 DYNA> 1240100 2480.20000 -3794.63148 2037.75346 -5832.38494 298.65857 DYNA PROP> 21.09669 -3774.12745 2095.55174 20.50403 2205.94071 DYNA INTERN> 665.34520 956.84393 0.00000 367.22061 294.97685 DYNA EXTERN> -1871.73707 -3722.83141 0.00000 -2522.20306 0.00000 DYNA PRESS> 0.00000 -1470.62714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240100 UPDECI: Nonbond update at step 1240120 UPDECI: Nonbond update at step 1240140 UPDECI: Nonbond update at step 1240160 UPDECI: Nonbond update at step 1240180 DYNA> 1240200 2480.40000 -3795.73440 2076.51592 -5872.25032 304.33970 DYNA PROP> 21.07120 -3774.68069 2134.16517 21.05371 1451.00779 DYNA INTERN> 668.30110 907.81944 0.00000 387.06842 289.91766 DYNA EXTERN> -1869.90212 -3723.10122 0.00000 -2532.35360 0.00000 DYNA PRESS> 0.00000 -967.33853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1240200 2480.40000 -3795.73440 2076.51592 -5872.25032 304.33970 DYNA PROP> 21.07120 -3778.08649 2134.16517 17.64790 1451.00779 DYNA INTERN> 668.30110 907.81944 0.00000 387.06842 289.91766 DYNA EXTERN> -1869.90212 -3723.10122 0.00000 -2532.35360 0.00000 DYNA PRESS> 0.00000 -967.33853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240200 UPDECI: Nonbond update at step 1240220 UPDECI: Nonbond update at step 1240240 UPDECI: Nonbond update at step 1240260 UPDECI: Nonbond update at step 1240280 DYNA> 1240300 2480.60000 -3793.60651 2004.96871 -5798.57523 293.85355 DYNA PROP> 21.64732 -3774.93569 2064.92880 18.67083 2513.68572 DYNA INTERN> 683.80574 951.97175 0.00000 400.23847 317.18612 DYNA EXTERN> -1871.70693 -3750.02171 0.00000 -2530.04867 0.00000 DYNA PRESS> 0.00000 -1675.79048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240300 UPDECI: Nonbond update at step 1240320 UPDECI: Nonbond update at step 1240340 UPDECI: Nonbond update at step 1240360 UPDECI: Nonbond update at step 1240380 DYNA> 1240400 2480.80000 -3795.14616 2044.94328 -5840.08945 299.71233 DYNA PROP> 21.40473 -3775.34702 2104.21520 19.79914 2803.66958 DYNA INTERN> 660.55428 948.45563 0.00000 362.42317 326.56237 DYNA EXTERN> -1857.75799 -3742.11650 0.00000 -2538.21039 0.00000 DYNA PRESS> 0.00000 -1869.11306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1240400 2480.80000 -3795.14616 2044.94328 -5840.08945 299.71233 DYNA PROP> 21.40473 -3774.94260 2104.21520 20.20356 2803.66958 DYNA INTERN> 660.55428 948.45563 0.00000 362.42317 326.56237 DYNA EXTERN> -1857.75799 -3742.11650 0.00000 -2538.21039 0.00000 DYNA PRESS> 0.00000 -1869.11306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240400 UPDECI: Nonbond update at step 1240420 UPDECI: Nonbond update at step 1240440 UPDECI: Nonbond update at step 1240460 UPDECI: Nonbond update at step 1240480 DYNA> 1240500 2481.00000 -3794.55783 2004.69348 -5799.25131 293.81321 DYNA PROP> 21.68503 -3775.84614 2065.60610 18.71169 1668.71895 DYNA INTERN> 661.53622 976.64502 0.00000 376.60816 330.06618 DYNA EXTERN> -1893.45705 -3711.63250 0.00000 -2539.01736 0.00000 DYNA PRESS> 0.00000 -1112.47930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240500 UPDECI: Nonbond update at step 1240520 UPDECI: Nonbond update at step 1240540 UPDECI: Nonbond update at step 1240560 UPDECI: Nonbond update at step 1240580 DYNA> 1240600 2481.20000 -3796.54583 2050.79870 -5847.34453 300.57051 DYNA PROP> 21.33777 -3775.77441 2110.29241 20.77142 2206.04301 DYNA INTERN> 652.32275 953.95344 0.00000 372.15529 307.47457 DYNA EXTERN> -1870.32085 -3724.02462 0.00000 -2538.90510 0.00000 DYNA PRESS> 0.00000 -1470.69534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1240600 2481.20000 -3796.54583 2050.79870 -5847.34453 300.57051 DYNA PROP> 21.33777 -3780.45261 2110.29241 16.09323 2206.04301 DYNA INTERN> 652.32275 953.95344 0.00000 372.15529 307.47457 DYNA EXTERN> -1870.32085 -3724.02462 0.00000 -2538.90510 0.00000 DYNA PRESS> 0.00000 -1470.69534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240600 UPDECI: Nonbond update at step 1240620 UPDECI: Nonbond update at step 1240640 UPDECI: Nonbond update at step 1240660 UPDECI: Nonbond update at step 1240680 DYNA> 1240700 2481.40000 -3796.54317 2070.99063 -5867.53381 303.52989 DYNA PROP> 21.40075 -3775.02598 2130.10000 21.51719 1900.37427 DYNA INTERN> 676.68726 910.85972 0.00000 394.20215 299.58133 DYNA EXTERN> -1877.34187 -3735.33112 0.00000 -2536.19130 0.00000 DYNA PRESS> 0.00000 -1266.91618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240700 UPDECI: Nonbond update at step 1240720 UPDECI: Nonbond update at step 1240740 UPDECI: Nonbond update at step 1240760 UPDECI: Nonbond update at step 1240780 DYNA> 1240800 2481.60000 -3796.41327 2071.40047 -5867.81374 303.58996 DYNA PROP> 21.41932 -3774.36668 2130.67239 22.04659 2002.80457 DYNA INTERN> 667.16495 943.00317 0.00000 375.18108 305.80534 DYNA EXTERN> -1897.63722 -3742.32947 0.00000 -2519.00158 0.00000 DYNA PRESS> 0.00000 -1335.20304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1240800 2481.60000 -3796.41327 2071.40047 -5867.81374 303.58996 DYNA PROP> 21.41932 -3774.27622 2130.67239 22.13706 2002.80457 DYNA INTERN> 667.16495 943.00317 0.00000 375.18108 305.80534 DYNA EXTERN> -1897.63722 -3742.32947 0.00000 -2519.00158 0.00000 DYNA PRESS> 0.00000 -1335.20304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240800 UPDECI: Nonbond update at step 1240820 UPDECI: Nonbond update at step 1240840 UPDECI: Nonbond update at step 1240860 UPDECI: Nonbond update at step 1240880 DYNA> 1240900 2481.80000 -3793.63085 2039.38113 -5833.01198 298.89712 DYNA PROP> 21.98838 -3774.48026 2101.15957 19.15060 2920.88175 DYNA INTERN> 716.56178 924.34660 0.00000 375.85302 326.15373 DYNA EXTERN> -1895.46638 -3755.80410 0.00000 -2524.65664 0.00000 DYNA PRESS> 0.00000 -1947.25450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1240900 UPDECI: Nonbond update at step 1240920 UPDECI: Nonbond update at step 1240940 UPDECI: Nonbond update at step 1240960 UPDECI: Nonbond update at step 1240980 DYNA> 1241000 2482.00000 -3794.55087 2056.62767 -5851.17855 301.42482 DYNA PROP> 21.79012 -3773.91789 2116.98124 20.63298 1131.53671 DYNA INTERN> 689.93927 916.01238 0.00000 382.97656 296.49566 DYNA EXTERN> -1865.92423 -3759.87400 0.00000 -2510.80419 0.00000 DYNA PRESS> 0.00000 -754.35781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2482.00000 -3794.65528 2046.69533 -5841.35061 299.96911 AVER PROP> 21.48259 -3774.73997 2106.43862 19.91531 2045.42393 AVER INTERN> 680.40782 936.29021 0.00000 374.67174 309.61500 AVER EXTERN> -1876.24800 -3737.06685 0.00000 -2529.02053 0.00000 AVER PRESS> 0.00000 -1363.61596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2482.00000 1.35431 25.65327 26.40034 3.75981 FLUC PROP> 0.26391 0.63278 25.14196 1.31798 813.01501 FLUC INTERN> 18.66478 20.13201 0.00000 13.44612 12.98402 FLUC EXTERN> 18.18100 17.51403 0.00000 9.33388 0.00000 FLUC PRESS> 0.00000 542.01001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.34467049E-04 3.34467049E-04 E AT STEP 0 : -3774.9074 -3774.9074 CORR. COEFFICIENT : 0.15258516 0.15258516 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1241000 2482.00000 -3794.55087 2056.62767 -5851.17855 301.42482 DYNA PROP> 21.79012 -3773.09169 2116.98124 21.45918 1131.53671 DYNA INTERN> 689.93927 916.01238 0.00000 382.97656 296.49566 DYNA EXTERN> -1865.92423 -3759.87400 0.00000 -2510.80419 0.00000 DYNA PRESS> 0.00000 -754.35781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241000 UPDECI: Nonbond update at step 1241020 UPDECI: Nonbond update at step 1241040 UPDECI: Nonbond update at step 1241060 UPDECI: Nonbond update at step 1241080 DYNA> 1241100 2482.20000 -3796.86199 2112.78634 -5909.64833 309.65558 DYNA PROP> 21.02119 -3774.03045 2170.53879 22.83154 1665.38293 DYNA INTERN> 645.83579 925.62696 0.00000 388.92004 284.79573 DYNA EXTERN> -1878.16892 -3757.07152 0.00000 -2519.58641 0.00000 DYNA PRESS> 0.00000 -1110.25529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241100 UPDECI: Nonbond update at step 1241120 UPDECI: Nonbond update at step 1241140 UPDECI: Nonbond update at step 1241160 UPDECI: Nonbond update at step 1241180 DYNA> 1241200 2482.40000 -3795.34411 2077.18801 -5872.53212 304.43820 DYNA PROP> 21.50465 -3774.57561 2137.20638 20.76851 2371.45315 DYNA INTERN> 676.20718 925.82954 0.00000 369.81109 306.31459 DYNA EXTERN> -1866.26265 -3758.72669 0.00000 -2525.70518 0.00000 DYNA PRESS> 0.00000 -1580.96877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1241200 2482.40000 -3795.34411 2077.18801 -5872.53212 304.43820 DYNA PROP> 21.50465 -3774.89476 2137.20638 20.44935 2371.45315 DYNA INTERN> 676.20718 925.82954 0.00000 369.81109 306.31459 DYNA EXTERN> -1866.26265 -3758.72669 0.00000 -2525.70518 0.00000 DYNA PRESS> 0.00000 -1580.96877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241200 UPDECI: Nonbond update at step 1241220 UPDECI: Nonbond update at step 1241240 UPDECI: Nonbond update at step 1241260 UPDECI: Nonbond update at step 1241280 DYNA> 1241300 2482.60000 -3794.89944 2027.35997 -5822.25942 297.13527 DYNA PROP> 21.62619 -3775.03662 2088.26866 19.86282 2154.73441 DYNA INTERN> 678.30774 942.57113 0.00000 384.62177 306.70702 DYNA EXTERN> -1870.43954 -3718.35954 0.00000 -2545.66799 0.00000 DYNA PRESS> 0.00000 -1436.48961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241300 UPDECI: Nonbond update at step 1241320 UPDECI: Nonbond update at step 1241340 UPDECI: Nonbond update at step 1241360 UPDECI: Nonbond update at step 1241380 DYNA> 1241400 2482.80000 -3794.31396 2037.95633 -5832.27029 298.68830 DYNA PROP> 21.58317 -3774.11724 2099.20959 20.19672 3605.94998 DYNA INTERN> 695.76718 951.51367 0.00000 376.25031 301.17772 DYNA EXTERN> -1877.69840 -3729.38597 0.00000 -2549.89479 0.00000 DYNA PRESS> 0.00000 -2403.96665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1241400 2482.80000 -3794.31396 2037.95633 -5832.27029 298.68830 DYNA PROP> 21.58317 -3769.40467 2099.20959 24.90929 3605.94998 DYNA INTERN> 695.76718 951.51367 0.00000 376.25031 301.17772 DYNA EXTERN> -1877.69840 -3729.38597 0.00000 -2549.89479 0.00000 DYNA PRESS> 0.00000 -2403.96665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241400 UPDECI: Nonbond update at step 1241420 UPDECI: Nonbond update at step 1241440 UPDECI: Nonbond update at step 1241460 UPDECI: Nonbond update at step 1241480 DYNA> 1241500 2483.00000 -3796.69031 2048.12549 -5844.81580 300.17872 DYNA PROP> 21.09290 -3773.96279 2106.58378 22.72752 1982.59942 DYNA INTERN> 647.18060 942.89237 0.00000 374.32764 315.20426 DYNA EXTERN> -1831.08553 -3757.66533 0.00000 -2535.66982 0.00000 DYNA PRESS> 0.00000 -1321.73295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241500 UPDECI: Nonbond update at step 1241520 UPDECI: Nonbond update at step 1241540 UPDECI: Nonbond update at step 1241560 UPDECI: Nonbond update at step 1241580 DYNA> 1241600 2483.20000 -3797.67455 2126.64854 -5924.32310 311.68727 DYNA PROP> 21.03930 -3774.45617 2184.14536 23.21839 1122.25705 DYNA INTERN> 633.03869 948.26997 0.00000 332.01319 301.17802 DYNA EXTERN> -1846.90700 -3753.40644 0.00000 -2538.50953 0.00000 DYNA PRESS> 0.00000 -748.17137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1241600 2483.20000 -3797.67455 2126.64854 -5924.32310 311.68727 DYNA PROP> 21.03930 -3783.82696 2184.14536 13.84759 1122.25705 DYNA INTERN> 633.03869 948.26997 0.00000 332.01319 301.17802 DYNA EXTERN> -1846.90700 -3753.40644 0.00000 -2538.50953 0.00000 DYNA PRESS> 0.00000 -748.17137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241600 UPDECI: Nonbond update at step 1241620 UPDECI: Nonbond update at step 1241640 UPDECI: Nonbond update at step 1241660 UPDECI: Nonbond update at step 1241680 DYNA> 1241700 2483.40000 -3792.74245 2013.08432 -5805.82676 295.04299 DYNA PROP> 22.07836 -3775.01720 2075.83653 17.72525 1216.96749 DYNA INTERN> 730.55333 928.66758 0.00000 356.03300 309.19472 DYNA EXTERN> -1827.63103 -3757.40791 0.00000 -2545.23645 0.00000 DYNA PRESS> 0.00000 -811.31166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241700 UPDECI: Nonbond update at step 1241720 UPDECI: Nonbond update at step 1241740 UPDECI: Nonbond update at step 1241760 UPDECI: Nonbond update at step 1241780 DYNA> 1241800 2483.60000 -3793.08067 2046.08244 -5839.16311 299.87928 DYNA PROP> 21.58538 -3774.58184 2107.91412 18.49883 2533.14070 DYNA INTERN> 662.45082 966.20894 0.00000 360.97203 304.86416 DYNA EXTERN> -1855.62070 -3732.81360 0.00000 -2545.22475 0.00000 DYNA PRESS> 0.00000 -1688.76047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1241800 2483.60000 -3793.08067 2046.08244 -5839.16311 299.87928 DYNA PROP> 21.58538 -3774.25825 2107.91412 18.82242 2533.14070 DYNA INTERN> 662.45082 966.20894 0.00000 360.97203 304.86416 DYNA EXTERN> -1855.62070 -3732.81360 0.00000 -2545.22475 0.00000 DYNA PRESS> 0.00000 -1688.76047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241800 UPDECI: Nonbond update at step 1241820 UPDECI: Nonbond update at step 1241840 UPDECI: Nonbond update at step 1241860 UPDECI: Nonbond update at step 1241880 DYNA> 1241900 2483.80000 -3792.32860 2032.98308 -5825.31168 297.95941 DYNA PROP> 21.47004 -3772.45844 2093.74390 19.87016 2294.40798 DYNA INTERN> 667.81001 928.05709 0.00000 361.23586 314.82664 DYNA EXTERN> -1879.29381 -3694.59687 0.00000 -2523.35060 0.00000 DYNA PRESS> 0.00000 -1529.60532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1241900 UPDECI: Nonbond update at step 1241920 UPDECI: Nonbond update at step 1241940 UPDECI: Nonbond update at step 1241960 UPDECI: Nonbond update at step 1241980 DYNA> 1242000 2484.00000 -3792.80144 2070.75722 -5863.55866 303.49568 DYNA PROP> 21.30466 -3771.85370 2130.36857 20.94774 2579.64546 DYNA INTERN> 651.89865 958.29163 0.00000 346.92019 315.01257 DYNA EXTERN> -1879.91095 -3732.40632 0.00000 -2523.36441 0.00000 DYNA PRESS> 0.00000 -1719.76364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2484.00000 -3794.32477 2046.38966 -5840.71443 299.92431 AVER PROP> 21.55077 -3774.14938 2106.92127 20.17539 2109.79001 AVER INTERN> 677.47059 947.07377 0.00000 367.23012 304.97325 AVER EXTERN> -1868.37523 -3734.24255 0.00000 -2534.84437 0.00000 AVER PRESS> 0.00000 -1406.52667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2484.00000 1.43362 25.93415 26.75788 3.80098 FLUC PROP> 0.22891 0.77263 25.20683 1.31452 839.96230 FLUC INTERN> 18.53762 21.32280 0.00000 13.17062 11.84498 FLUC EXTERN> 21.09204 19.06667 0.00000 10.99374 0.00000 FLUC PRESS> 0.00000 559.97487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42952795E-03 1.42952795E-03 E AT STEP 0 : -3774.8649 -3774.8649 CORR. COEFFICIENT : 0.53410725 0.53410725 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1242000 2484.00000 -3792.80144 2070.75722 -5863.55866 303.49568 DYNA PROP> 21.30466 -3776.03326 2130.36857 16.76818 2579.64546 DYNA INTERN> 651.89865 958.29163 0.00000 346.92019 315.01257 DYNA EXTERN> -1879.91095 -3732.40632 0.00000 -2523.36441 0.00000 DYNA PRESS> 0.00000 -1719.76364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242000 UPDECI: Nonbond update at step 1242020 UPDECI: Nonbond update at step 1242040 UPDECI: Nonbond update at step 1242060 UPDECI: Nonbond update at step 1242080 DYNA> 1242100 2484.20000 -3792.79762 2086.46286 -5879.26048 305.79755 DYNA PROP> 21.30269 -3772.07125 2146.11572 20.72637 2386.90709 DYNA INTERN> 670.18151 934.34499 0.00000 340.48905 296.31403 DYNA EXTERN> -1846.65949 -3745.78035 0.00000 -2528.15022 0.00000 DYNA PRESS> 0.00000 -1591.27139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242100 UPDECI: Nonbond update at step 1242120 UPDECI: Nonbond update at step 1242140 UPDECI: Nonbond update at step 1242160 UPDECI: Nonbond update at step 1242180 DYNA> 1242200 2484.40000 -3793.11451 2036.29924 -5829.41375 298.44543 DYNA PROP> 21.30842 -3772.76623 2095.54444 20.34829 1941.93388 DYNA INTERN> 681.05897 937.99043 0.00000 377.61954 289.61565 DYNA EXTERN> -1843.51069 -3741.78038 0.00000 -2530.40727 0.00000 DYNA PRESS> 0.00000 -1294.62259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1242200 2484.40000 -3793.11451 2036.29924 -5829.41375 298.44543 DYNA PROP> 21.30842 -3769.83494 2095.54444 23.27958 1941.93388 DYNA INTERN> 681.05897 937.99043 0.00000 377.61954 289.61565 DYNA EXTERN> -1843.51069 -3741.78038 0.00000 -2530.40727 0.00000 DYNA PRESS> 0.00000 -1294.62259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242200 UPDECI: Nonbond update at step 1242220 UPDECI: Nonbond update at step 1242240 UPDECI: Nonbond update at step 1242260 UPDECI: Nonbond update at step 1242280 DYNA> 1242300 2484.60000 -3791.99169 2042.56041 -5834.55210 299.36309 DYNA PROP> 21.36265 -3772.86396 2102.56180 19.12773 2135.15989 DYNA INTERN> 662.65823 918.63515 0.00000 368.92246 313.03699 DYNA EXTERN> -1858.72306 -3694.84477 0.00000 -2544.23710 0.00000 DYNA PRESS> 0.00000 -1423.43993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242300 UPDECI: Nonbond update at step 1242320 UPDECI: Nonbond update at step 1242340 UPDECI: Nonbond update at step 1242360 UPDECI: Nonbond update at step 1242380 DYNA> 1242400 2484.80000 -3795.63266 2036.27866 -5831.91132 298.44242 DYNA PROP> 21.29372 -3773.60244 2094.15674 22.03022 2261.55812 DYNA INTERN> 689.76797 920.20768 0.00000 380.86216 290.64687 DYNA EXTERN> -1836.19908 -3738.92072 0.00000 -2538.27621 0.00000 DYNA PRESS> 0.00000 -1507.70541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1242400 2484.80000 -3795.63266 2036.27866 -5831.91132 298.44242 DYNA PROP> 21.29372 -3775.86978 2094.15674 19.76289 2261.55812 DYNA INTERN> 689.76797 920.20768 0.00000 380.86216 290.64687 DYNA EXTERN> -1836.19908 -3738.92072 0.00000 -2538.27621 0.00000 DYNA PRESS> 0.00000 -1507.70541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242400 UPDECI: Nonbond update at step 1242420 UPDECI: Nonbond update at step 1242440 UPDECI: Nonbond update at step 1242460 UPDECI: Nonbond update at step 1242480 DYNA> 1242500 2485.00000 -3794.85420 2055.72421 -5850.57841 301.29241 DYNA PROP> 20.98051 -3773.44347 2114.08387 21.41073 3024.11011 DYNA INTERN> 653.92854 949.92537 0.00000 375.79529 283.22877 DYNA EXTERN> -1852.81703 -3709.12823 0.00000 -2551.51112 0.00000 DYNA PRESS> 0.00000 -2016.07341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242500 UPDECI: Nonbond update at step 1242520 UPDECI: Nonbond update at step 1242540 UPDECI: Nonbond update at step 1242560 UPDECI: Nonbond update at step 1242580 DYNA> 1242600 2485.20000 -3794.59987 2040.29136 -5834.89123 299.03053 DYNA PROP> 21.16232 -3774.32456 2099.36559 20.27530 3359.26677 DYNA INTERN> 650.09548 935.80496 0.00000 360.64405 306.38119 DYNA EXTERN> -1846.11341 -3674.52359 0.00000 -2567.17992 0.00000 DYNA PRESS> 0.00000 -2239.51118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1242600 2485.20000 -3794.59987 2040.29136 -5834.89123 299.03053 DYNA PROP> 21.16232 -3780.06903 2099.36559 14.53083 3359.26677 DYNA INTERN> 650.09548 935.80496 0.00000 360.64405 306.38119 DYNA EXTERN> -1846.11341 -3674.52359 0.00000 -2567.17992 0.00000 DYNA PRESS> 0.00000 -2239.51118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242600 UPDECI: Nonbond update at step 1242620 UPDECI: Nonbond update at step 1242640 UPDECI: Nonbond update at step 1242660 UPDECI: Nonbond update at step 1242680 DYNA> 1242700 2485.40000 -3793.48536 2019.27083 -5812.75619 295.94970 DYNA PROP> 21.50661 -3774.86661 2080.02590 18.61875 1666.69317 DYNA INTERN> 664.31880 968.90234 0.00000 356.87129 306.85500 DYNA EXTERN> -1848.52950 -3686.48976 0.00000 -2574.68435 0.00000 DYNA PRESS> 0.00000 -1111.12878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242700 UPDECI: Nonbond update at step 1242720 UPDECI: Nonbond update at step 1242740 UPDECI: Nonbond update at step 1242760 UPDECI: Nonbond update at step 1242780 DYNA> 1242800 2485.60000 -3793.89965 2048.23038 -5842.13003 300.19409 DYNA PROP> 21.42786 -3773.87538 2107.40521 20.02427 3024.31781 DYNA INTERN> 697.49729 927.30475 0.00000 374.45201 284.88861 DYNA EXTERN> -1849.49437 -3715.68357 0.00000 -2561.09474 0.00000 DYNA PRESS> 0.00000 -2016.21188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1242800 2485.60000 -3793.89965 2048.23038 -5842.13003 300.19409 DYNA PROP> 21.42786 -3769.86375 2107.40521 24.03589 3024.31781 DYNA INTERN> 697.49729 927.30475 0.00000 374.45201 284.88861 DYNA EXTERN> -1849.49437 -3715.68357 0.00000 -2561.09474 0.00000 DYNA PRESS> 0.00000 -2016.21188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242800 UPDECI: Nonbond update at step 1242820 UPDECI: Nonbond update at step 1242840 UPDECI: Nonbond update at step 1242860 UPDECI: Nonbond update at step 1242880 DYNA> 1242900 2485.80000 -3793.73899 2047.15864 -5840.89763 300.03701 DYNA PROP> 21.27578 -3773.79677 2105.71144 19.94222 2965.54193 DYNA INTERN> 703.37660 919.17628 0.00000 376.30816 299.24415 DYNA EXTERN> -1834.29843 -3758.91990 0.00000 -2545.78449 0.00000 DYNA PRESS> 0.00000 -1977.02795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1242900 UPDECI: Nonbond update at step 1242920 UPDECI: Nonbond update at step 1242940 UPDECI: Nonbond update at step 1242960 UPDECI: Nonbond update at step 1242980 DYNA> 1243000 2486.00000 -3792.10913 2003.15055 -5795.25969 293.58707 DYNA PROP> 21.60981 -3773.96867 2063.40153 18.14046 2760.85788 DYNA INTERN> 692.92695 952.46577 0.00000 385.59487 299.98385 DYNA EXTERN> -1857.36040 -3730.87340 0.00000 -2537.99734 0.00000 DYNA PRESS> 0.00000 -1840.57192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2486.00000 -3793.30966 2040.60970 -5833.91936 299.07718 AVER PROP> 21.38788 -3773.45977 2100.15371 19.84989 2149.92632 AVER INTERN> 671.66966 941.80951 0.00000 370.10058 297.96429 AVER EXTERN> -1849.51154 -3718.34846 0.00000 -2547.60339 0.00000 AVER PRESS> 0.00000 -1433.28422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2486.00000 1.29503 24.67253 25.13091 3.61607 FLUC PROP> 0.21775 0.80777 24.16041 1.18109 732.05434 FLUC INTERN> 17.53460 20.97351 0.00000 14.02589 11.15159 FLUC EXTERN> 23.92663 24.75483 0.00000 14.54580 0.00000 FLUC PRESS> 0.00000 488.03623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.32681977E-03 -2.32681977E-03 E AT STEP 0 : -3772.2952 -3772.2952 CORR. COEFFICIENT : -0.83154388 -0.83154388 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1243000 2486.00000 -3792.10913 2003.15055 -5795.25969 293.58707 DYNA PROP> 21.60981 -3768.13300 2063.40153 23.97614 2760.85788 DYNA INTERN> 692.92695 952.46577 0.00000 385.59487 299.98385 DYNA EXTERN> -1857.36040 -3730.87340 0.00000 -2537.99734 0.00000 DYNA PRESS> 0.00000 -1840.57192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243000 UPDECI: Nonbond update at step 1243020 UPDECI: Nonbond update at step 1243040 UPDECI: Nonbond update at step 1243060 UPDECI: Nonbond update at step 1243080 DYNA> 1243100 2486.20000 -3791.83651 2034.08659 -5825.92310 298.12114 DYNA PROP> 21.45474 -3773.94417 2094.72979 17.89234 2226.51448 DYNA INTERN> 679.15145 939.97222 0.00000 370.56233 300.15513 DYNA EXTERN> -1834.03321 -3739.14414 0.00000 -2542.58687 0.00000 DYNA PRESS> 0.00000 -1484.34299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243100 UPDECI: Nonbond update at step 1243120 UPDECI: Nonbond update at step 1243140 UPDECI: Nonbond update at step 1243160 UPDECI: Nonbond update at step 1243180 DYNA> 1243200 2486.40000 -3791.94637 2028.35026 -5820.29663 297.28041 DYNA PROP> 21.20475 -3773.28584 2087.82887 18.66053 1441.10497 DYNA INTERN> 649.39100 947.58878 0.00000 377.95706 306.64858 DYNA EXTERN> -1856.10138 -3705.47267 0.00000 -2540.30801 0.00000 DYNA PRESS> 0.00000 -960.73665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1243200 2486.40000 -3791.94637 2028.35026 -5820.29663 297.28041 DYNA PROP> 21.20475 -3773.11840 2087.82887 18.82797 1441.10497 DYNA INTERN> 649.39100 947.58878 0.00000 377.95706 306.64858 DYNA EXTERN> -1856.10138 -3705.47267 0.00000 -2540.30801 0.00000 DYNA PRESS> 0.00000 -960.73665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243200 UPDECI: Nonbond update at step 1243220 UPDECI: Nonbond update at step 1243240 UPDECI: Nonbond update at step 1243260 UPDECI: Nonbond update at step 1243280 DYNA> 1243300 2486.60000 -3791.90329 2030.92238 -5822.82567 297.65738 DYNA PROP> 21.39218 -3772.00491 2089.63108 19.89838 2264.08520 DYNA INTERN> 684.10909 933.30389 0.00000 362.40027 315.71191 DYNA EXTERN> -1851.63890 -3734.14595 0.00000 -2532.56598 0.00000 DYNA PRESS> 0.00000 -1509.39013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243300 UPDECI: Nonbond update at step 1243320 UPDECI: Nonbond update at step 1243340 UPDECI: Nonbond update at step 1243360 UPDECI: Nonbond update at step 1243380 DYNA> 1243400 2486.80000 -3789.49741 2036.80549 -5826.30290 298.51963 DYNA PROP> 21.63333 -3771.57233 2097.46920 17.92508 1361.05761 DYNA INTERN> 664.12971 962.25345 0.00000 339.86330 319.58714 DYNA EXTERN> -1870.98826 -3719.18359 0.00000 -2521.96464 0.00000 DYNA PRESS> 0.00000 -907.37174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1243400 2486.80000 -3789.49741 2036.80549 -5826.30290 298.51963 DYNA PROP> 21.63333 -3769.36435 2097.46920 20.13306 1361.05761 DYNA INTERN> 664.12971 962.25345 0.00000 339.86330 319.58714 DYNA EXTERN> -1870.98826 -3719.18359 0.00000 -2521.96464 0.00000 DYNA PRESS> 0.00000 -907.37174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243400 UPDECI: Nonbond update at step 1243420 UPDECI: Nonbond update at step 1243440 UPDECI: Nonbond update at step 1243460 UPDECI: Nonbond update at step 1243480 DYNA> 1243500 2487.00000 -3791.85691 2058.24694 -5850.10386 301.66215 DYNA PROP> 21.09831 -3771.45301 2117.05890 20.40391 1837.16335 DYNA INTERN> 653.52746 917.70782 0.00000 381.83705 298.76979 DYNA EXTERN> -1834.85532 -3738.38138 0.00000 -2528.70927 0.00000 DYNA PRESS> 0.00000 -1224.77556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243500 UPDECI: Nonbond update at step 1243520 UPDECI: Nonbond update at step 1243540 UPDECI: Nonbond update at step 1243560 UPDECI: Nonbond update at step 1243580 DYNA> 1243600 2487.20000 -3791.61607 2065.39651 -5857.01258 302.71000 DYNA PROP> 21.35506 -3771.66094 2125.04103 19.95513 1593.38005 DYNA INTERN> 669.66139 928.51169 0.00000 373.96282 291.09068 DYNA EXTERN> -1860.53640 -3718.13796 0.00000 -2541.56480 0.00000 DYNA PRESS> 0.00000 -1062.25337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1243600 2487.20000 -3791.61607 2065.39651 -5857.01258 302.71000 DYNA PROP> 21.35506 -3761.38849 2125.04103 30.22758 1593.38005 DYNA INTERN> 669.66139 928.51169 0.00000 373.96282 291.09068 DYNA EXTERN> -1860.53640 -3718.13796 0.00000 -2541.56480 0.00000 DYNA PRESS> 0.00000 -1062.25337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243600 UPDECI: Nonbond update at step 1243620 UPDECI: Nonbond update at step 1243640 UPDECI: Nonbond update at step 1243660 UPDECI: Nonbond update at step 1243680 DYNA> 1243700 2487.40000 -3791.41832 2066.63012 -5858.04844 302.89081 DYNA PROP> 21.50451 -3771.95446 2126.70930 19.46387 1578.66480 DYNA INTERN> 686.46368 911.80481 0.00000 370.82834 293.62003 DYNA EXTERN> -1854.11699 -3725.52440 0.00000 -2541.12391 0.00000 DYNA PRESS> 0.00000 -1052.44320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243700 UPDECI: Nonbond update at step 1243720 UPDECI: Nonbond update at step 1243740 UPDECI: Nonbond update at step 1243760 UPDECI: Nonbond update at step 1243780 DYNA> 1243800 2487.60000 -3790.47079 1999.54353 -5790.01432 293.05842 DYNA PROP> 21.69682 -3771.11935 2060.50092 19.35144 4012.09060 DYNA INTERN> 743.35874 944.98113 0.00000 387.83106 273.18731 DYNA EXTERN> -1869.39767 -3739.28096 0.00000 -2530.69394 0.00000 DYNA PRESS> 0.00000 -2674.72707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1243800 2487.60000 -3790.47079 1999.54353 -5790.01432 293.05842 DYNA PROP> 21.69682 -3759.17567 2060.50092 31.29512 4012.09060 DYNA INTERN> 743.35874 944.98113 0.00000 387.83106 273.18731 DYNA EXTERN> -1869.39767 -3739.28096 0.00000 -2530.69394 0.00000 DYNA PRESS> 0.00000 -2674.72707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243800 UPDECI: Nonbond update at step 1243820 UPDECI: Nonbond update at step 1243840 UPDECI: Nonbond update at step 1243860 UPDECI: Nonbond update at step 1243880 DYNA> 1243900 2487.80000 -3788.80513 1983.44098 -5772.24611 290.69838 DYNA PROP> 22.05379 -3771.92659 2046.48920 16.87854 1829.13582 DYNA INTERN> 721.35004 952.01725 0.00000 380.18982 313.92413 DYNA EXTERN> -1850.94652 -3767.31137 0.00000 -2521.46946 0.00000 DYNA PRESS> 0.00000 -1219.42388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1243900 UPDECI: Nonbond update at step 1243920 UPDECI: Nonbond update at step 1243940 UPDECI: Nonbond update at step 1243960 UPDECI: Nonbond update at step 1243980 DYNA> 1244000 2488.00000 -3792.16352 2072.36419 -5864.52771 303.73121 DYNA PROP> 21.28371 -3771.50714 2131.59935 20.65639 2307.79721 DYNA INTERN> 654.51705 962.76183 0.00000 337.71107 312.62544 DYNA EXTERN> -1879.53403 -3731.75641 0.00000 -2520.85265 0.00000 DYNA PRESS> 0.00000 -1538.53148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2488.00000 -3791.88633 2048.42260 -5840.30893 300.22226 AVER PROP> 21.29340 -3772.11202 2107.74952 19.77431 2039.40697 AVER INTERN> 666.49271 941.87643 0.00000 369.23498 307.24869 AVER EXTERN> -1858.43351 -3733.52864 0.00000 -2533.19958 0.00000 AVER PRESS> 0.00000 -1359.60465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2488.00000 1.41874 24.46520 25.20741 3.58568 FLUC PROP> 0.25653 0.93547 23.83049 1.26920 747.57597 FLUC INTERN> 18.79808 20.67551 0.00000 13.98337 11.44569 FLUC EXTERN> 17.55855 17.42900 0.00000 8.16836 0.00000 FLUC PRESS> 0.00000 498.38398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53418550E-03 2.53418550E-03 E AT STEP 0 : -3773.3804 -3773.3804 CORR. COEFFICIENT : 0.78201696 0.78201696 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1244000 2488.00000 -3792.16352 2072.36419 -5864.52771 303.73121 DYNA PROP> 21.28371 -3773.58212 2131.59935 18.58140 2307.79721 DYNA INTERN> 654.51705 962.76183 0.00000 337.71107 312.62544 DYNA EXTERN> -1879.53403 -3731.75641 0.00000 -2520.85265 0.00000 DYNA PRESS> 0.00000 -1538.53148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244000 UPDECI: Nonbond update at step 1244020 UPDECI: Nonbond update at step 1244040 UPDECI: Nonbond update at step 1244060 UPDECI: Nonbond update at step 1244080 DYNA> 1244100 2488.20000 -3792.21249 2065.26058 -5857.47307 302.69008 DYNA PROP> 21.52326 -3772.27006 2125.24066 19.94243 2064.29254 DYNA INTERN> 685.26424 936.41694 0.00000 373.66482 290.81273 DYNA EXTERN> -1849.77352 -3761.40695 0.00000 -2532.45132 0.00000 DYNA PRESS> 0.00000 -1376.19503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244100 UPDECI: Nonbond update at step 1244120 UPDECI: Nonbond update at step 1244140 UPDECI: Nonbond update at step 1244160 UPDECI: Nonbond update at step 1244180 DYNA> 1244200 2488.40000 -3792.76697 2028.99402 -5821.76099 297.37476 DYNA PROP> 21.45580 -3772.56065 2088.85516 20.20631 2404.03058 DYNA INTERN> 681.51004 929.79974 0.00000 375.55724 307.47655 DYNA EXTERN> -1856.58388 -3705.08448 0.00000 -2554.43619 0.00000 DYNA PRESS> 0.00000 -1602.68706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1244200 2488.40000 -3792.76697 2028.99402 -5821.76099 297.37476 DYNA PROP> 21.45580 -3770.27793 2088.85516 22.48904 2404.03058 DYNA INTERN> 681.51004 929.79974 0.00000 375.55724 307.47655 DYNA EXTERN> -1856.58388 -3705.08448 0.00000 -2554.43619 0.00000 DYNA PRESS> 0.00000 -1602.68706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244200 UPDECI: Nonbond update at step 1244220 UPDECI: Nonbond update at step 1244240 UPDECI: Nonbond update at step 1244260 UPDECI: Nonbond update at step 1244280 DYNA> 1244300 2488.60000 -3793.72046 2074.92052 -5868.64098 304.10587 DYNA PROP> 21.16368 -3772.01461 2133.57997 21.70585 2471.11711 DYNA INTERN> 650.71343 940.18578 0.00000 369.85882 299.65428 DYNA EXTERN> -1860.84446 -3725.18262 0.00000 -2543.02620 0.00000 DYNA PRESS> 0.00000 -1647.41140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244300 UPDECI: Nonbond update at step 1244320 UPDECI: Nonbond update at step 1244340 UPDECI: Nonbond update at step 1244360 UPDECI: Nonbond update at step 1244380 DYNA> 1244400 2488.80000 -3792.08727 2039.38894 -5831.47621 298.89827 DYNA PROP> 21.48855 -3771.89392 2098.84704 20.19335 2873.75549 DYNA INTERN> 691.28261 921.83746 0.00000 353.62006 315.62074 DYNA EXTERN> -1867.07184 -3711.38220 0.00000 -2535.38303 0.00000 DYNA PRESS> 0.00000 -1915.83699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1244400 2488.80000 -3792.08727 2039.38894 -5831.47621 298.89827 DYNA PROP> 21.48855 -3767.38120 2098.84704 24.70607 2873.75549 DYNA INTERN> 691.28261 921.83746 0.00000 353.62006 315.62074 DYNA EXTERN> -1867.07184 -3711.38220 0.00000 -2535.38303 0.00000 DYNA PRESS> 0.00000 -1915.83699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244400 UPDECI: Nonbond update at step 1244420 UPDECI: Nonbond update at step 1244440 UPDECI: Nonbond update at step 1244460 UPDECI: Nonbond update at step 1244480 DYNA> 1244500 2489.00000 -3793.50469 2083.97652 -5877.48121 305.43314 DYNA PROP> 20.86934 -3771.05796 2141.07824 22.44673 3690.88895 DYNA INTERN> 666.47881 926.74739 0.00000 356.21513 279.42209 DYNA EXTERN> -1847.73378 -3730.80466 0.00000 -2527.80618 0.00000 DYNA PRESS> 0.00000 -2460.59263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244500 UPDECI: Nonbond update at step 1244520 UPDECI: Nonbond update at step 1244540 UPDECI: Nonbond update at step 1244560 UPDECI: Nonbond update at step 1244580 DYNA> 1244600 2489.20000 -3792.47919 2087.08051 -5879.55971 305.88807 DYNA PROP> 21.05527 -3771.02498 2144.39011 21.45421 1139.00219 DYNA INTERN> 652.34011 916.30691 0.00000 369.66082 299.77992 DYNA EXTERN> -1856.46182 -3734.46512 0.00000 -2526.72053 0.00000 DYNA PRESS> 0.00000 -759.33479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1244600 2489.20000 -3792.47919 2087.08051 -5879.55971 305.88807 DYNA PROP> 21.05527 -3780.85798 2144.39011 11.62121 1139.00219 DYNA INTERN> 652.34011 916.30691 0.00000 369.66082 299.77992 DYNA EXTERN> -1856.46182 -3734.46512 0.00000 -2526.72053 0.00000 DYNA PRESS> 0.00000 -759.33479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244600 UPDECI: Nonbond update at step 1244620 UPDECI: Nonbond update at step 1244640 UPDECI: Nonbond update at step 1244660 UPDECI: Nonbond update at step 1244680 DYNA> 1244700 2489.40000 -3790.51718 2037.77818 -5828.29536 298.66219 DYNA PROP> 21.50460 -3770.11403 2096.23348 20.40315 1853.81015 DYNA INTERN> 673.38565 925.83714 0.00000 371.99497 294.97618 DYNA EXTERN> -1859.33598 -3708.40977 0.00000 -2526.74356 0.00000 DYNA PRESS> 0.00000 -1235.87343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244700 UPDECI: Nonbond update at step 1244720 UPDECI: Nonbond update at step 1244740 UPDECI: Nonbond update at step 1244760 UPDECI: Nonbond update at step 1244780 DYNA> 1244800 2489.60000 -3791.94729 2087.51140 -5879.45870 305.95122 DYNA PROP> 21.07487 -3770.21607 2144.65323 21.73122 3213.87457 DYNA INTERN> 676.85901 898.31030 0.00000 364.92358 292.85422 DYNA EXTERN> -1881.59004 -3683.50767 0.00000 -2547.30811 0.00000 DYNA PRESS> 0.00000 -2142.58305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1244800 2489.60000 -3791.94729 2087.51140 -5879.45870 305.95122 DYNA PROP> 21.07487 -3766.41661 2144.65323 25.53069 3213.87457 DYNA INTERN> 676.85901 898.31030 0.00000 364.92358 292.85422 DYNA EXTERN> -1881.59004 -3683.50767 0.00000 -2547.30811 0.00000 DYNA PRESS> 0.00000 -2142.58305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244800 UPDECI: Nonbond update at step 1244820 UPDECI: Nonbond update at step 1244840 UPDECI: Nonbond update at step 1244860 UPDECI: Nonbond update at step 1244880 DYNA> 1244900 2489.80000 -3789.99497 2053.68068 -5843.67565 300.99290 DYNA PROP> 21.35347 -3769.93344 2112.54658 20.06153 1415.92359 DYNA INTERN> 664.85481 937.39964 0.00000 370.29328 285.37041 DYNA EXTERN> -1836.19822 -3732.22467 0.00000 -2533.17090 0.00000 DYNA PRESS> 0.00000 -943.94906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1244900 UPDECI: Nonbond update at step 1244920 UPDECI: Nonbond update at step 1244940 UPDECI: Nonbond update at step 1244960 UPDECI: Nonbond update at step 1244980 DYNA> 1245000 2490.00000 -3791.63099 2086.41899 -5878.04999 305.79112 DYNA PROP> 21.00679 -3770.31527 2143.85800 21.31572 1576.14671 DYNA INTERN> 647.73757 922.19769 0.00000 385.01024 285.29815 DYNA EXTERN> -1847.85794 -3733.45679 0.00000 -2536.97891 0.00000 DYNA PRESS> 0.00000 -1050.76447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2490.00000 -3791.08791 2043.92036 -5835.00827 299.56240 AVER PROP> 21.40040 -3771.24423 2103.44592 19.84368 2115.57389 AVER INTERN> 672.35456 942.59422 0.00000 368.69687 293.89382 AVER EXTERN> -1857.94668 -3719.03762 0.00000 -2535.56343 0.00000 AVER PRESS> 0.00000 -1410.38259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2490.00000 1.44932 25.57666 26.23113 3.74858 FLUC PROP> 0.22058 0.92960 24.96958 1.12393 827.27875 FLUC INTERN> 18.90160 21.81037 0.00000 12.61210 12.00639 FLUC EXTERN> 16.74646 19.05329 0.00000 9.46164 0.00000 FLUC PRESS> 0.00000 551.51917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.89807222E-03 2.89807222E-03 E AT STEP 0 : -3772.6947 -3772.6947 CORR. COEFFICIENT : 0.89995833 0.89995833 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1245000 2490.00000 -3791.63099 2086.41899 -5878.04999 305.79112 DYNA PROP> 21.00679 -3769.43161 2143.85800 22.19938 1576.14671 DYNA INTERN> 647.73757 922.19769 0.00000 385.01024 285.29815 DYNA EXTERN> -1847.85794 -3733.45679 0.00000 -2536.97891 0.00000 DYNA PRESS> 0.00000 -1050.76447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245000 UPDECI: Nonbond update at step 1245020 UPDECI: Nonbond update at step 1245040 UPDECI: Nonbond update at step 1245060 UPDECI: Nonbond update at step 1245080 DYNA> 1245100 2490.20000 -3791.45910 2063.40717 -5854.86626 302.41844 DYNA PROP> 20.89237 -3770.00975 2120.33833 21.44934 1396.29568 DYNA INTERN> 657.88813 898.88988 0.00000 377.40879 299.48923 DYNA EXTERN> -1849.34016 -3672.45539 0.00000 -2566.74674 0.00000 DYNA PRESS> 0.00000 -930.86378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245100 UPDECI: Nonbond update at step 1245120 UPDECI: Nonbond update at step 1245140 UPDECI: Nonbond update at step 1245160 UPDECI: Nonbond update at step 1245180 DYNA> 1245200 2490.40000 -3789.37334 2051.61707 -5840.99042 300.69045 DYNA PROP> 21.19196 -3769.96656 2110.43443 19.40679 2448.52527 DYNA INTERN> 668.97658 936.17840 0.00000 368.84335 298.33202 DYNA EXTERN> -1867.23984 -3693.31335 0.00000 -2552.76759 0.00000 DYNA PRESS> 0.00000 -1632.35018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1245200 2490.40000 -3789.37334 2051.61707 -5840.99042 300.69045 DYNA PROP> 21.19196 -3769.58352 2110.43443 19.78983 2448.52527 DYNA INTERN> 668.97658 936.17840 0.00000 368.84335 298.33202 DYNA EXTERN> -1867.23984 -3693.31335 0.00000 -2552.76759 0.00000 DYNA PRESS> 0.00000 -1632.35018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245200 UPDECI: Nonbond update at step 1245220 UPDECI: Nonbond update at step 1245240 UPDECI: Nonbond update at step 1245260 UPDECI: Nonbond update at step 1245280 DYNA> 1245300 2490.60000 -3790.83404 2089.90809 -5880.74213 306.30249 DYNA PROP> 20.81579 -3769.20353 2146.79533 21.63051 1996.71737 DYNA INTERN> 654.87412 911.55891 0.00000 355.93079 312.18852 DYNA EXTERN> -1860.01292 -3712.50706 0.00000 -2542.77449 0.00000 DYNA PRESS> 0.00000 -1331.14491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245300 UPDECI: Nonbond update at step 1245320 UPDECI: Nonbond update at step 1245340 UPDECI: Nonbond update at step 1245360 UPDECI: Nonbond update at step 1245380 DYNA> 1245400 2490.80000 -3787.75345 2007.70432 -5795.45778 294.25448 DYNA PROP> 21.26593 -3769.73623 2067.21048 18.01723 1378.27126 DYNA INTERN> 663.39164 945.70154 0.00000 381.64220 304.20874 DYNA EXTERN> -1849.73667 -3714.00861 0.00000 -2526.65663 0.00000 DYNA PRESS> 0.00000 -918.84750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1245400 2490.80000 -3787.75345 2007.70432 -5795.45778 294.25448 DYNA PROP> 21.26593 -3766.17057 2067.21048 21.58288 1378.27126 DYNA INTERN> 663.39164 945.70154 0.00000 381.64220 304.20874 DYNA EXTERN> -1849.73667 -3714.00861 0.00000 -2526.65663 0.00000 DYNA PRESS> 0.00000 -918.84750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245400 UPDECI: Nonbond update at step 1245420 UPDECI: Nonbond update at step 1245440 UPDECI: Nonbond update at step 1245460 UPDECI: Nonbond update at step 1245480 DYNA> 1245500 2491.00000 -3790.01468 2082.50707 -5872.52175 305.21777 DYNA PROP> 20.97913 -3769.49352 2139.75885 20.52117 2454.05302 DYNA INTERN> 641.26980 930.59425 0.00000 357.51907 308.92222 DYNA EXTERN> -1880.43935 -3702.80225 0.00000 -2527.58548 0.00000 DYNA PRESS> 0.00000 -1636.03535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245500 UPDECI: Nonbond update at step 1245520 UPDECI: Nonbond update at step 1245540 UPDECI: Nonbond update at step 1245560 UPDECI: Nonbond update at step 1245580 DYNA> 1245600 2491.20000 -3790.21442 2057.85134 -5848.06576 301.60417 DYNA PROP> 21.16116 -3770.42861 2115.74226 19.78581 1480.62949 DYNA INTERN> 685.16951 893.88706 0.00000 373.23170 312.95802 DYNA EXTERN> -1856.82118 -3731.41336 0.00000 -2525.07752 0.00000 DYNA PRESS> 0.00000 -987.08633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1245600 2491.20000 -3790.21442 2057.85134 -5848.06576 301.60417 DYNA PROP> 21.16116 -3770.96493 2115.74226 19.24949 1480.62949 DYNA INTERN> 685.16951 893.88706 0.00000 373.23170 312.95802 DYNA EXTERN> -1856.82118 -3731.41336 0.00000 -2525.07752 0.00000 DYNA PRESS> 0.00000 -987.08633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245600 UPDECI: Nonbond update at step 1245620 UPDECI: Nonbond update at step 1245640 UPDECI: Nonbond update at step 1245660 UPDECI: Nonbond update at step 1245680 DYNA> 1245700 2491.40000 -3791.04373 2073.72497 -5864.76870 303.93065 DYNA PROP> 20.90918 -3769.61396 2129.91778 21.42977 3444.54901 DYNA INTERN> 677.07464 921.66118 0.00000 364.87151 312.53656 DYNA EXTERN> -1879.09271 -3728.28369 0.00000 -2533.53620 0.00000 DYNA PRESS> 0.00000 -2296.36600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245700 UPDECI: Nonbond update at step 1245720 UPDECI: Nonbond update at step 1245740 UPDECI: Nonbond update at step 1245760 UPDECI: Nonbond update at step 1245780 DYNA> 1245800 2491.60000 -3787.68809 2042.59195 -5830.28003 299.36771 DYNA PROP> 21.16645 -3769.00452 2101.05777 18.68357 2574.39351 DYNA INTERN> 675.33838 946.80402 0.00000 381.77216 288.64222 DYNA EXTERN> -1863.09546 -3732.68287 0.00000 -2527.05848 0.00000 DYNA PRESS> 0.00000 -1716.26234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1245800 2491.60000 -3787.68809 2042.59195 -5830.28003 299.36771 DYNA PROP> 21.16645 -3766.90033 2101.05777 20.78776 2574.39351 DYNA INTERN> 675.33838 946.80402 0.00000 381.77216 288.64222 DYNA EXTERN> -1863.09546 -3732.68287 0.00000 -2527.05848 0.00000 DYNA PRESS> 0.00000 -1716.26234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245800 UPDECI: Nonbond update at step 1245820 UPDECI: Nonbond update at step 1245840 UPDECI: Nonbond update at step 1245860 UPDECI: Nonbond update at step 1245880 DYNA> 1245900 2491.80000 -3790.02544 2094.42647 -5884.45192 306.96471 DYNA PROP> 20.93433 -3769.27346 2151.51715 20.75198 810.06839 DYNA INTERN> 648.94191 914.02827 0.00000 373.93439 304.50974 DYNA EXTERN> -1875.45141 -3735.19321 0.00000 -2515.22160 0.00000 DYNA PRESS> 0.00000 -540.04559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1245900 UPDECI: Nonbond update at step 1245920 UPDECI: Nonbond update at step 1245940 UPDECI: Nonbond update at step 1245960 UPDECI: Nonbond update at step 1245980 DYNA> 1246000 2492.00000 -3790.20121 2054.01023 -5844.21143 301.04120 DYNA PROP> 20.97332 -3769.10908 2110.55768 21.09213 1337.72853 DYNA INTERN> 652.59274 962.23539 0.00000 376.56478 296.80115 DYNA EXTERN> -1871.26555 -3750.05623 0.00000 -2511.08371 0.00000 DYNA PRESS> 0.00000 -891.81902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2492.00000 -3789.17561 2040.70332 -5829.87893 299.09091 AVER PROP> 21.18817 -3769.72465 2099.06198 19.45096 2087.42045 AVER INTERN> 665.56193 938.75253 0.00000 372.29196 302.44813 AVER EXTERN> -1860.62236 -3714.62030 0.00000 -2533.69082 0.00000 AVER PRESS> 0.00000 -1391.61364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2492.00000 1.19479 25.26275 25.97878 3.70258 FLUC PROP> 0.23338 0.44060 24.54716 1.19847 728.35913 FLUC INTERN> 18.13540 20.74182 0.00000 11.69309 11.63685 FLUC EXTERN> 14.98329 22.39782 0.00000 14.93301 0.00000 FLUC PRESS> 0.00000 485.57275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.27485999E-04 9.27485999E-04 E AT STEP 0 : -3770.1889 -3770.1889 CORR. COEFFICIENT : 0.60767114 0.60767114 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1246000 2492.00000 -3790.20121 2054.01023 -5844.21143 301.04120 DYNA PROP> 20.97332 -3773.54440 2110.55768 16.65680 1337.72853 DYNA INTERN> 652.59274 962.23539 0.00000 376.56478 296.80115 DYNA EXTERN> -1871.26555 -3750.05623 0.00000 -2511.08371 0.00000 DYNA PRESS> 0.00000 -891.81902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246000 UPDECI: Nonbond update at step 1246020 UPDECI: Nonbond update at step 1246040 UPDECI: Nonbond update at step 1246060 UPDECI: Nonbond update at step 1246080 DYNA> 1246100 2492.20000 -3788.28126 2055.24883 -5843.53010 301.22273 DYNA PROP> 21.32869 -3769.31367 2113.71313 18.96759 2366.50451 DYNA INTERN> 656.90844 990.16089 0.00000 364.65298 288.52944 DYNA EXTERN> -1870.91395 -3737.73802 0.00000 -2535.12988 0.00000 DYNA PRESS> 0.00000 -1577.66967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246100 UPDECI: Nonbond update at step 1246120 UPDECI: Nonbond update at step 1246140 UPDECI: Nonbond update at step 1246160 UPDECI: Nonbond update at step 1246180 DYNA> 1246200 2492.40000 -3789.57842 2027.65277 -5817.23119 297.17818 DYNA PROP> 21.06134 -3769.65819 2085.13503 19.92024 2181.39907 DYNA INTERN> 668.12919 919.89332 0.00000 377.04006 283.32167 DYNA EXTERN> -1790.58407 -3728.26416 0.00000 -2546.76720 0.00000 DYNA PRESS> 0.00000 -1454.26605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1246200 2492.40000 -3789.57842 2027.65277 -5817.23119 297.17818 DYNA PROP> 21.06134 -3769.57431 2085.13503 20.00412 2181.39907 DYNA INTERN> 668.12919 919.89332 0.00000 377.04006 283.32167 DYNA EXTERN> -1790.58407 -3728.26416 0.00000 -2546.76720 0.00000 DYNA PRESS> 0.00000 -1454.26605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246200 UPDECI: Nonbond update at step 1246220 UPDECI: Nonbond update at step 1246240 UPDECI: Nonbond update at step 1246260 UPDECI: Nonbond update at step 1246280 DYNA> 1246300 2492.60000 -3790.10689 2035.40134 -5825.50822 298.31383 DYNA PROP> 20.70859 -3769.40154 2091.45259 20.70535 1106.58035 DYNA INTERN> 629.15671 946.28601 0.00000 397.72016 307.94493 DYNA EXTERN> -1826.22607 -3735.95139 0.00000 -2544.43858 0.00000 DYNA PRESS> 0.00000 -737.72023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246300 UPDECI: Nonbond update at step 1246320 UPDECI: Nonbond update at step 1246340 UPDECI: Nonbond update at step 1246360 UPDECI: Nonbond update at step 1246380 DYNA> 1246400 2492.80000 -3789.04947 2029.34036 -5818.38983 297.42552 DYNA PROP> 21.12806 -3770.47100 2088.01068 18.57847 2416.74416 DYNA INTERN> 659.11778 976.38710 0.00000 350.01506 315.44933 DYNA EXTERN> -1861.38962 -3711.16888 0.00000 -2546.80059 0.00000 DYNA PRESS> 0.00000 -1611.16277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1246400 2492.80000 -3789.04947 2029.34036 -5818.38983 297.42552 DYNA PROP> 21.12806 -3764.01803 2088.01068 25.03145 2416.74416 DYNA INTERN> 659.11778 976.38710 0.00000 350.01506 315.44933 DYNA EXTERN> -1861.38962 -3711.16888 0.00000 -2546.80059 0.00000 DYNA PRESS> 0.00000 -1611.16277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246400 UPDECI: Nonbond update at step 1246420 UPDECI: Nonbond update at step 1246440 UPDECI: Nonbond update at step 1246460 UPDECI: Nonbond update at step 1246480 DYNA> 1246500 2493.00000 -3789.62563 2044.02251 -5833.64814 299.57738 DYNA PROP> 20.89423 -3770.71178 2101.18616 18.91385 2539.63991 DYNA INTERN> 642.75591 958.25428 0.00000 372.25093 308.14962 DYNA EXTERN> -1873.02002 -3693.58769 0.00000 -2548.45117 0.00000 DYNA PRESS> 0.00000 -1693.09327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246500 UPDECI: Nonbond update at step 1246520 UPDECI: Nonbond update at step 1246540 UPDECI: Nonbond update at step 1246560 UPDECI: Nonbond update at step 1246580 DYNA> 1246600 2493.20000 -3789.63956 2028.20330 -5817.84286 297.25887 DYNA PROP> 21.19885 -3770.79676 2086.66460 18.84280 2378.84151 DYNA INTERN> 669.19697 947.61523 0.00000 372.35594 308.63574 DYNA EXTERN> -1854.69235 -3727.57336 0.00000 -2533.38104 0.00000 DYNA PRESS> 0.00000 -1585.89434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1246600 2493.20000 -3789.63956 2028.20330 -5817.84286 297.25887 DYNA PROP> 21.19885 -3773.89281 2086.66460 15.74675 2378.84151 DYNA INTERN> 669.19697 947.61523 0.00000 372.35594 308.63574 DYNA EXTERN> -1854.69235 -3727.57336 0.00000 -2533.38104 0.00000 DYNA PRESS> 0.00000 -1585.89434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246600 UPDECI: Nonbond update at step 1246620 UPDECI: Nonbond update at step 1246640 UPDECI: Nonbond update at step 1246660 UPDECI: Nonbond update at step 1246680 DYNA> 1246700 2493.40000 -3786.69993 2000.40141 -5787.10135 293.18415 DYNA PROP> 21.66922 -3771.26070 2061.43196 15.43923 1271.77956 DYNA INTERN> 690.11577 979.60639 0.00000 381.60360 320.77755 DYNA EXTERN> -1883.10744 -3737.80059 0.00000 -2538.29662 0.00000 DYNA PRESS> 0.00000 -847.85304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246700 UPDECI: Nonbond update at step 1246720 UPDECI: Nonbond update at step 1246740 UPDECI: Nonbond update at step 1246760 UPDECI: Nonbond update at step 1246780 DYNA> 1246800 2493.60000 -3789.52332 2063.35667 -5852.87999 302.41104 DYNA PROP> 21.05404 -3770.07745 2120.99953 19.44586 2370.22820 DYNA INTERN> 650.68518 973.51330 0.00000 372.40201 301.02859 DYNA EXTERN> -1902.12393 -3713.25037 0.00000 -2535.13476 0.00000 DYNA PRESS> 0.00000 -1580.15214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1246800 2493.60000 -3789.52332 2063.35667 -5852.87999 302.41104 DYNA PROP> 21.05404 -3766.79178 2120.99953 22.73154 2370.22820 DYNA INTERN> 650.68518 973.51330 0.00000 372.40201 301.02859 DYNA EXTERN> -1902.12393 -3713.25037 0.00000 -2535.13476 0.00000 DYNA PRESS> 0.00000 -1580.15214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246800 UPDECI: Nonbond update at step 1246820 UPDECI: Nonbond update at step 1246840 UPDECI: Nonbond update at step 1246860 UPDECI: Nonbond update at step 1246880 DYNA> 1246900 2493.80000 -3789.39203 2037.99118 -5827.38320 298.69341 DYNA PROP> 21.26091 -3769.50684 2095.78288 19.88519 1055.18469 DYNA INTERN> 659.82478 908.35343 0.00000 387.54705 310.52344 DYNA EXTERN> -1855.65339 -3708.37234 0.00000 -2529.60616 0.00000 DYNA PRESS> 0.00000 -703.45646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1246900 UPDECI: Nonbond update at step 1246920 UPDECI: Nonbond update at step 1246940 UPDECI: Nonbond update at step 1246960 UPDECI: Nonbond update at step 1246980 DYNA> 1247000 2494.00000 -3789.11304 2020.82166 -5809.93469 296.17700 DYNA PROP> 21.15351 -3769.63700 2079.25460 19.47604 2813.19217 DYNA INTERN> 692.81264 953.58530 0.00000 361.78812 283.30808 DYNA EXTERN> -1848.23202 -3717.49243 0.00000 -2535.70438 0.00000 DYNA PRESS> 0.00000 -1875.46144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2494.00000 -3789.28542 2047.27231 -5836.55774 300.05367 AVER PROP> 21.10278 -3769.99644 2105.13583 19.28898 2155.92319 AVER INTERN> 659.37408 946.18480 0.00000 372.98574 306.46083 AVER EXTERN> -1856.67355 -3726.21116 0.00000 -2538.67847 0.00000 AVER PRESS> 0.00000 -1437.28213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2494.00000 1.10207 24.85535 25.48003 3.64287 FLUC PROP> 0.20009 0.59618 24.27559 1.06998 726.58424 FLUC INTERN> 18.39429 20.71992 0.00000 13.17381 11.52940 FLUC EXTERN> 21.26549 16.89985 0.00000 8.91139 0.00000 FLUC PRESS> 0.00000 484.38949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.71379152E-04 -5.71379152E-04 E AT STEP 0 : -3769.7105 -3769.7105 CORR. COEFFICIENT : -0.27666406 -0.27666406 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1247000 2494.00000 -3789.11304 2020.82166 -5809.93469 296.17700 DYNA PROP> 21.15351 -3765.43971 2079.25460 23.67333 2813.19217 DYNA INTERN> 692.81264 953.58530 0.00000 361.78812 283.30808 DYNA EXTERN> -1848.23202 -3717.49243 0.00000 -2535.70438 0.00000 DYNA PRESS> 0.00000 -1875.46144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247000 UPDECI: Nonbond update at step 1247020 UPDECI: Nonbond update at step 1247040 UPDECI: Nonbond update at step 1247060 UPDECI: Nonbond update at step 1247080 DYNA> 1247100 2494.20000 -3788.75232 2000.48618 -5789.23850 293.19657 DYNA PROP> 21.17263 -3769.65172 2059.21327 19.10060 2406.36883 DYNA INTERN> 657.46980 988.73933 0.00000 391.35533 314.38954 DYNA EXTERN> -1865.16039 -3737.28995 0.00000 -2538.74216 0.00000 DYNA PRESS> 0.00000 -1604.24589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247100 UPDECI: Nonbond update at step 1247120 UPDECI: Nonbond update at step 1247140 UPDECI: Nonbond update at step 1247160 UPDECI: Nonbond update at step 1247180 DYNA> 1247200 2494.40000 -3788.52587 2062.44485 -5850.97072 302.27740 DYNA PROP> 20.93475 -3768.52422 2120.20442 20.00166 1200.66422 DYNA INTERN> 630.01082 956.45061 0.00000 359.66394 339.11739 DYNA EXTERN> -1854.43596 -3754.03207 0.00000 -2527.74546 0.00000 DYNA PRESS> 0.00000 -800.44281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1247200 2494.40000 -3788.52587 2062.44485 -5850.97072 302.27740 DYNA PROP> 20.93475 -3761.56590 2120.20442 26.95998 1200.66422 DYNA INTERN> 630.01082 956.45061 0.00000 359.66394 339.11739 DYNA EXTERN> -1854.43596 -3754.03207 0.00000 -2527.74546 0.00000 DYNA PRESS> 0.00000 -800.44281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247200 UPDECI: Nonbond update at step 1247220 UPDECI: Nonbond update at step 1247240 UPDECI: Nonbond update at step 1247260 UPDECI: Nonbond update at step 1247280 DYNA> 1247300 2494.60000 -3786.97421 2039.66854 -5826.64274 298.93924 DYNA PROP> 21.20270 -3768.49006 2098.55297 18.48415 2272.57466 DYNA INTERN> 659.78454 909.36592 0.00000 392.26762 310.40077 DYNA EXTERN> -1840.09467 -3728.97827 0.00000 -2529.38866 0.00000 DYNA PRESS> 0.00000 -1515.04977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247300 UPDECI: Nonbond update at step 1247320 UPDECI: Nonbond update at step 1247340 UPDECI: Nonbond update at step 1247360 UPDECI: Nonbond update at step 1247380 DYNA> 1247400 2494.80000 -3788.95691 2047.93980 -5836.89671 300.15150 DYNA PROP> 21.04291 -3769.15542 2105.86881 19.80148 1838.01108 DYNA INTERN> 622.13355 954.79912 0.00000 380.23791 311.83557 DYNA EXTERN> -1865.39856 -3696.33229 0.00000 -2544.17200 0.00000 DYNA PRESS> 0.00000 -1225.34072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1247400 2494.80000 -3788.95691 2047.93980 -5836.89671 300.15150 DYNA PROP> 21.04291 -3769.59800 2105.86881 19.35891 1838.01108 DYNA INTERN> 622.13355 954.79912 0.00000 380.23791 311.83557 DYNA EXTERN> -1865.39856 -3696.33229 0.00000 -2544.17200 0.00000 DYNA PRESS> 0.00000 -1225.34072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247400 UPDECI: Nonbond update at step 1247420 UPDECI: Nonbond update at step 1247440 UPDECI: Nonbond update at step 1247460 UPDECI: Nonbond update at step 1247480 DYNA> 1247500 2495.00000 -3789.09988 2042.03452 -5831.13439 299.28601 DYNA PROP> 21.07069 -3768.98098 2099.53323 20.11890 2017.24176 DYNA INTERN> 631.94648 925.45005 0.00000 388.28695 325.95569 DYNA EXTERN> -1878.53009 -3691.69939 0.00000 -2532.54409 0.00000 DYNA PRESS> 0.00000 -1344.82784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247500 UPDECI: Nonbond update at step 1247520 UPDECI: Nonbond update at step 1247540 UPDECI: Nonbond update at step 1247560 UPDECI: Nonbond update at step 1247580 DYNA> 1247600 2495.20000 -3788.49457 2036.80820 -5825.30277 298.52003 DYNA PROP> 21.00843 -3768.60755 2094.34578 19.88702 3032.80653 DYNA INTERN> 675.31704 917.53269 0.00000 374.96593 298.75979 DYNA EXTERN> -1867.89853 -3701.85662 0.00000 -2522.12307 0.00000 DYNA PRESS> 0.00000 -2021.87102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1247600 2495.20000 -3788.49457 2036.80820 -5825.30277 298.52003 DYNA PROP> 21.00843 -3765.81221 2094.34578 22.68236 3032.80653 DYNA INTERN> 675.31704 917.53269 0.00000 374.96593 298.75979 DYNA EXTERN> -1867.89853 -3701.85662 0.00000 -2522.12307 0.00000 DYNA PRESS> 0.00000 -2021.87102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247600 UPDECI: Nonbond update at step 1247620 UPDECI: Nonbond update at step 1247640 UPDECI: Nonbond update at step 1247660 UPDECI: Nonbond update at step 1247680 DYNA> 1247700 2495.40000 -3788.84840 2078.85729 -5867.70569 304.68285 DYNA PROP> 21.08139 -3768.03077 2136.35261 20.81764 1741.79589 DYNA INTERN> 659.19610 925.50578 0.00000 371.81356 301.82780 DYNA EXTERN> -1898.93269 -3697.45781 0.00000 -2529.65843 0.00000 DYNA PRESS> 0.00000 -1161.19726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247700 UPDECI: Nonbond update at step 1247720 UPDECI: Nonbond update at step 1247740 UPDECI: Nonbond update at step 1247760 UPDECI: Nonbond update at step 1247780 DYNA> 1247800 2495.60000 -3788.31696 2031.41712 -5819.73409 297.72990 DYNA PROP> 21.29752 -3768.28417 2089.47815 20.03280 2028.66393 DYNA INTERN> 677.24636 935.31626 0.00000 379.41657 297.08896 DYNA EXTERN> -1848.88530 -3737.19261 0.00000 -2522.72433 0.00000 DYNA PRESS> 0.00000 -1352.44262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1247800 2495.60000 -3788.31696 2031.41712 -5819.73409 297.72990 DYNA PROP> 21.29752 -3766.26558 2089.47815 22.05138 2028.66393 DYNA INTERN> 677.24636 935.31626 0.00000 379.41657 297.08896 DYNA EXTERN> -1848.88530 -3737.19261 0.00000 -2522.72433 0.00000 DYNA PRESS> 0.00000 -1352.44262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247800 UPDECI: Nonbond update at step 1247820 UPDECI: Nonbond update at step 1247840 UPDECI: Nonbond update at step 1247860 UPDECI: Nonbond update at step 1247880 DYNA> 1247900 2495.80000 -3790.92940 2046.04946 -5836.97886 299.87445 DYNA PROP> 20.87426 -3769.02302 2101.82280 21.90639 1614.00024 DYNA INTERN> 661.47244 905.19034 0.00000 378.90801 318.31099 DYNA EXTERN> -1842.10442 -3719.58175 0.00000 -2539.17447 0.00000 DYNA PRESS> 0.00000 -1076.00016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1247900 UPDECI: Nonbond update at step 1247920 UPDECI: Nonbond update at step 1247940 UPDECI: Nonbond update at step 1247960 UPDECI: Nonbond update at step 1247980 DYNA> 1248000 2496.00000 -3787.36696 2009.67781 -5797.04477 294.54372 DYNA PROP> 21.36558 -3769.17168 2068.67295 18.19528 2461.67376 DYNA INTERN> 667.79262 981.26224 0.00000 357.09714 306.35152 DYNA EXTERN> -1860.72292 -3690.96205 0.00000 -2557.86331 0.00000 DYNA PRESS> 0.00000 -1641.11584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2496.00000 -3788.25328 2040.03156 -5828.28485 298.99245 AVER PROP> 21.19260 -3768.83711 2098.29005 19.41618 2076.94657 AVER INTERN> 665.90960 934.83839 0.00000 376.76438 310.59466 AVER EXTERN> -1854.60323 -3728.76001 0.00000 -2533.02864 0.00000 AVER PRESS> 0.00000 -1384.63105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2496.00000 1.10592 23.80469 24.43280 3.48888 FLUC PROP> 0.19411 0.51975 23.21945 1.07776 813.52900 FLUC INTERN> 17.50458 23.13587 0.00000 13.16945 13.01439 FLUC EXTERN> 20.95880 19.88809 0.00000 8.88161 0.00000 FLUC PRESS> 0.00000 542.35267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.68141053E-04 7.68141053E-04 E AT STEP 0 : -3769.2216 -3769.2216 CORR. COEFFICIENT : 0.42663518 0.42663518 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1248000 2496.00000 -3787.36696 2009.67781 -5797.04477 294.54372 DYNA PROP> 21.36558 -3771.15752 2068.67295 16.20944 2461.67376 DYNA INTERN> 667.79262 981.26224 0.00000 357.09714 306.35152 DYNA EXTERN> -1860.72292 -3690.96205 0.00000 -2557.86331 0.00000 DYNA PRESS> 0.00000 -1641.11584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248000 UPDECI: Nonbond update at step 1248020 UPDECI: Nonbond update at step 1248040 UPDECI: Nonbond update at step 1248060 UPDECI: Nonbond update at step 1248080 DYNA> 1248100 2496.20000 -3790.34780 2106.76775 -5897.11555 308.77348 DYNA PROP> 20.62144 -3768.80408 2162.36947 21.54372 2349.69276 DYNA INTERN> 636.86785 907.59323 0.00000 354.46516 317.72386 DYNA EXTERN> -1846.62291 -3704.71985 0.00000 -2562.42288 0.00000 DYNA PRESS> 0.00000 -1566.46184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248100 UPDECI: Nonbond update at step 1248120 UPDECI: Nonbond update at step 1248140 UPDECI: Nonbond update at step 1248160 UPDECI: Nonbond update at step 1248180 DYNA> 1248200 2496.40000 -3788.28201 2047.52072 -5835.80273 300.09008 DYNA PROP> 21.24153 -3768.89067 2105.46487 19.39134 1531.52840 DYNA INTERN> 684.35923 921.31249 0.00000 367.56336 310.72044 DYNA EXTERN> -1855.02015 -3717.57076 0.00000 -2547.16735 0.00000 DYNA PRESS> 0.00000 -1021.01894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1248200 2496.40000 -3788.28201 2047.52072 -5835.80273 300.09008 DYNA PROP> 21.24153 -3772.15897 2105.46487 16.12304 1531.52840 DYNA INTERN> 684.35923 921.31249 0.00000 367.56336 310.72044 DYNA EXTERN> -1855.02015 -3717.57076 0.00000 -2547.16735 0.00000 DYNA PRESS> 0.00000 -1021.01894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248200 UPDECI: Nonbond update at step 1248220 UPDECI: Nonbond update at step 1248240 UPDECI: Nonbond update at step 1248260 UPDECI: Nonbond update at step 1248280 DYNA> 1248300 2496.60000 -3785.56863 2068.22147 -5853.79010 303.12404 DYNA PROP> 21.22670 -3767.27417 2126.80069 18.29445 2328.00855 DYNA INTERN> 660.90298 935.23874 0.00000 378.00924 286.95009 DYNA EXTERN> -1876.25326 -3711.64997 0.00000 -2526.98793 0.00000 DYNA PRESS> 0.00000 -1552.00570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248300 UPDECI: Nonbond update at step 1248320 UPDECI: Nonbond update at step 1248340 UPDECI: Nonbond update at step 1248360 UPDECI: Nonbond update at step 1248380 DYNA> 1248400 2496.80000 -3786.63986 2044.20721 -5830.84707 299.60444 DYNA PROP> 21.13613 -3766.95368 2102.16501 19.68618 2306.69018 DYNA INTERN> 667.75779 956.35428 0.00000 367.10624 296.78976 DYNA EXTERN> -1851.48758 -3734.15228 0.00000 -2533.21529 0.00000 DYNA PRESS> 0.00000 -1537.79346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1248400 2496.80000 -3786.63986 2044.20721 -5830.84707 299.60444 DYNA PROP> 21.13613 -3771.25159 2102.16501 15.38827 2306.69018 DYNA INTERN> 667.75779 956.35428 0.00000 367.10624 296.78976 DYNA EXTERN> -1851.48758 -3734.15228 0.00000 -2533.21529 0.00000 DYNA PRESS> 0.00000 -1537.79346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248400 UPDECI: Nonbond update at step 1248420 UPDECI: Nonbond update at step 1248440 UPDECI: Nonbond update at step 1248460 UPDECI: Nonbond update at step 1248480 DYNA> 1248500 2497.00000 -3787.87535 2086.81687 -5874.69221 305.84943 DYNA PROP> 20.85948 -3766.27571 2143.16700 21.59964 2680.08707 DYNA INTERN> 662.24029 891.88304 0.00000 375.39121 301.12754 DYNA EXTERN> -1819.89671 -3762.50682 0.00000 -2522.93076 0.00000 DYNA PRESS> 0.00000 -1786.72471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248500 UPDECI: Nonbond update at step 1248520 UPDECI: Nonbond update at step 1248540 UPDECI: Nonbond update at step 1248560 UPDECI: Nonbond update at step 1248580 DYNA> 1248600 2497.20000 -3785.67016 2056.62680 -5842.29695 301.42469 DYNA PROP> 21.11498 -3766.75388 2114.65397 18.91627 2442.88658 DYNA INTERN> 663.63293 917.13479 0.00000 371.83827 313.75448 DYNA EXTERN> -1827.08028 -3759.47888 0.00000 -2522.09827 0.00000 DYNA PRESS> 0.00000 -1628.59105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1248600 2497.20000 -3785.67016 2056.62680 -5842.29695 301.42469 DYNA PROP> 21.11498 -3768.20923 2114.65397 17.46093 2442.88658 DYNA INTERN> 663.63293 917.13479 0.00000 371.83827 313.75448 DYNA EXTERN> -1827.08028 -3759.47888 0.00000 -2522.09827 0.00000 DYNA PRESS> 0.00000 -1628.59105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248600 UPDECI: Nonbond update at step 1248620 UPDECI: Nonbond update at step 1248640 UPDECI: Nonbond update at step 1248660 UPDECI: Nonbond update at step 1248680 DYNA> 1248700 2497.40000 -3785.72439 2056.29555 -5842.01994 301.37614 DYNA PROP> 21.31072 -3766.82776 2114.69411 18.89663 2669.91265 DYNA INTERN> 686.83683 934.85393 0.00000 387.76007 303.45597 DYNA EXTERN> -1874.21943 -3744.41127 0.00000 -2536.29604 0.00000 DYNA PRESS> 0.00000 -1779.94177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248700 UPDECI: Nonbond update at step 1248720 UPDECI: Nonbond update at step 1248740 UPDECI: Nonbond update at step 1248760 UPDECI: Nonbond update at step 1248780 DYNA> 1248800 2497.60000 -3784.03558 2048.02589 -5832.06147 300.16412 DYNA PROP> 21.49905 -3766.35743 2107.29533 17.67815 2214.29185 DYNA INTERN> 680.41606 953.25721 0.00000 385.47182 315.10291 DYNA EXTERN> -1885.41594 -3747.26909 0.00000 -2533.62444 0.00000 DYNA PRESS> 0.00000 -1476.19457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1248800 2497.60000 -3784.03558 2048.02589 -5832.06147 300.16412 DYNA PROP> 21.49905 -3763.30285 2107.29533 20.73273 2214.29185 DYNA INTERN> 680.41606 953.25721 0.00000 385.47182 315.10291 DYNA EXTERN> -1885.41594 -3747.26909 0.00000 -2533.62444 0.00000 DYNA PRESS> 0.00000 -1476.19457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248800 UPDECI: Nonbond update at step 1248820 UPDECI: Nonbond update at step 1248840 UPDECI: Nonbond update at step 1248860 UPDECI: Nonbond update at step 1248880 DYNA> 1248900 2497.80000 -3785.99949 2019.91832 -5805.91781 296.04460 DYNA PROP> 20.96732 -3766.01113 2076.85516 19.98836 2648.76151 DYNA INTERN> 650.81252 963.03870 0.00000 394.22282 303.72940 DYNA EXTERN> -1855.01765 -3731.99456 0.00000 -2530.70904 0.00000 DYNA PRESS> 0.00000 -1765.84101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1248900 UPDECI: Nonbond update at step 1248920 UPDECI: Nonbond update at step 1248940 UPDECI: Nonbond update at step 1248960 UPDECI: Nonbond update at step 1248980 DYNA> 1249000 2498.00000 -3781.96445 2020.05039 -5802.01484 296.06396 DYNA PROP> 21.71203 -3765.74615 2081.15074 16.21830 2416.70721 DYNA INTERN> 704.75662 961.28563 0.00000 385.40732 290.06464 DYNA EXTERN> -1862.83717 -3760.40291 0.00000 -2520.28896 0.00000 DYNA PRESS> 0.00000 -1611.13814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2498.00000 -3786.35104 2046.08126 -5832.43230 299.87911 AVER PROP> 21.15387 -3767.04581 2104.00217 19.30524 2119.55561 AVER INTERN> 666.09939 940.20370 0.00000 373.09280 305.85365 AVER EXTERN> -1854.70367 -3728.78068 0.00000 -2534.19749 0.00000 AVER PRESS> 0.00000 -1413.03707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2498.00000 1.58609 24.35860 25.18272 3.57006 FLUC PROP> 0.22511 1.10730 23.65675 1.25515 730.07050 FLUC INTERN> 17.40664 20.90958 0.00000 14.91163 11.60157 FLUC EXTERN> 19.83435 25.27940 0.00000 12.79025 0.00000 FLUC PRESS> 0.00000 486.71367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.45263636E-03 3.45263636E-03 E AT STEP 0 : -3768.7739 -3768.7739 CORR. COEFFICIENT : 0.90010960 0.90010960 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1249000 2498.00000 -3781.96445 2020.05039 -5802.01484 296.06396 DYNA PROP> 21.71203 -3762.75007 2081.15074 19.21438 2416.70721 DYNA INTERN> 704.75662 961.28563 0.00000 385.40732 290.06464 DYNA EXTERN> -1862.83717 -3760.40291 0.00000 -2520.28896 0.00000 DYNA PRESS> 0.00000 -1611.13814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249000 UPDECI: Nonbond update at step 1249020 UPDECI: Nonbond update at step 1249040 UPDECI: Nonbond update at step 1249060 UPDECI: Nonbond update at step 1249080 DYNA> 1249100 2498.20000 -3783.53732 2037.66522 -5821.20253 298.64563 DYNA PROP> 21.47397 -3766.07999 2097.92079 17.45732 3188.26674 DYNA INTERN> 689.69564 923.16976 0.00000 373.32541 300.91247 DYNA EXTERN> -1861.29591 -3714.42355 0.00000 -2532.58636 0.00000 DYNA PRESS> 0.00000 -2125.51116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249100 UPDECI: Nonbond update at step 1249120 UPDECI: Nonbond update at step 1249140 UPDECI: Nonbond update at step 1249160 UPDECI: Nonbond update at step 1249180 DYNA> 1249200 2498.40000 -3783.47422 2013.42091 -5796.89513 295.09232 DYNA PROP> 21.50549 -3766.58855 2073.50348 16.88567 2479.06488 DYNA INTERN> 686.81399 945.83597 0.00000 359.12367 310.53064 DYNA EXTERN> -1875.12778 -3683.87932 0.00000 -2540.19231 0.00000 DYNA PRESS> 0.00000 -1652.70992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1249200 2498.40000 -3783.47422 2013.42091 -5796.89513 295.09232 DYNA PROP> 21.50549 -3764.27875 2073.50348 19.19547 2479.06488 DYNA INTERN> 686.81399 945.83597 0.00000 359.12367 310.53064 DYNA EXTERN> -1875.12778 -3683.87932 0.00000 -2540.19231 0.00000 DYNA PRESS> 0.00000 -1652.70992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249200 UPDECI: Nonbond update at step 1249220 UPDECI: Nonbond update at step 1249240 UPDECI: Nonbond update at step 1249260 UPDECI: Nonbond update at step 1249280 DYNA> 1249300 2498.60000 -3784.87482 2040.51902 -5825.39384 299.06389 DYNA PROP> 21.29340 -3766.97260 2098.85293 17.90221 3503.01849 DYNA INTERN> 679.85032 929.98675 0.00000 358.04510 318.67113 DYNA EXTERN> -1864.12110 -3703.17432 0.00000 -2544.65173 0.00000 DYNA PRESS> 0.00000 -2335.34566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249300 UPDECI: Nonbond update at step 1249320 UPDECI: Nonbond update at step 1249340 UPDECI: Nonbond update at step 1249360 UPDECI: Nonbond update at step 1249380 DYNA> 1249400 2498.80000 -3787.71077 2115.83768 -5903.54845 310.10280 DYNA PROP> 20.60682 -3766.20485 2171.07832 21.50593 3156.94871 DYNA INTERN> 635.78795 922.87584 0.00000 361.44043 296.47124 DYNA EXTERN> -1842.24409 -3740.31056 0.00000 -2537.56926 0.00000 DYNA PRESS> 0.00000 -2104.63248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1249400 2498.80000 -3787.71077 2115.83768 -5903.54845 310.10280 DYNA PROP> 20.60682 -3767.30124 2171.07832 20.40954 3156.94871 DYNA INTERN> 635.78795 922.87584 0.00000 361.44043 296.47124 DYNA EXTERN> -1842.24409 -3740.31056 0.00000 -2537.56926 0.00000 DYNA PRESS> 0.00000 -2104.63248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249400 UPDECI: Nonbond update at step 1249420 UPDECI: Nonbond update at step 1249440 UPDECI: Nonbond update at step 1249460 UPDECI: Nonbond update at step 1249480 DYNA> 1249500 2499.00000 -3783.45580 2020.66161 -5804.11741 296.15354 DYNA PROP> 21.35023 -3765.67882 2079.43741 17.77698 1044.90006 DYNA INTERN> 658.29350 961.63346 0.00000 374.04284 308.46207 DYNA EXTERN> -1856.53950 -3713.88722 0.00000 -2536.12257 0.00000 DYNA PRESS> 0.00000 -696.60004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249500 UPDECI: Nonbond update at step 1249520 UPDECI: Nonbond update at step 1249540 UPDECI: Nonbond update at step 1249560 UPDECI: Nonbond update at step 1249580 DYNA> 1249600 2499.20000 -3784.53244 2058.58983 -5843.12227 301.71240 DYNA PROP> 21.18749 -3765.42109 2116.80493 19.11135 665.51976 DYNA INTERN> 640.90280 927.64255 0.00000 380.50498 297.38711 DYNA EXTERN> -1831.41750 -3722.38173 0.00000 -2535.76049 0.00000 DYNA PRESS> 0.00000 -443.67984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1249600 2499.20000 -3784.53244 2058.58983 -5843.12227 301.71240 DYNA PROP> 21.18749 -3768.18516 2116.80493 16.34727 665.51976 DYNA INTERN> 640.90280 927.64255 0.00000 380.50498 297.38711 DYNA EXTERN> -1831.41750 -3722.38173 0.00000 -2535.76049 0.00000 DYNA PRESS> 0.00000 -443.67984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249600 UPDECI: Nonbond update at step 1249620 UPDECI: Nonbond update at step 1249640 UPDECI: Nonbond update at step 1249660 UPDECI: Nonbond update at step 1249680 DYNA> 1249700 2499.40000 -3786.44069 2053.38552 -5839.82621 300.94964 DYNA PROP> 20.97007 -3765.47952 2110.45575 20.96117 2830.51570 DYNA INTERN> 657.97506 945.88670 0.00000 394.33326 313.30901 DYNA EXTERN> -1849.66490 -3767.76934 0.00000 -2533.89602 0.00000 DYNA PRESS> 0.00000 -1887.01047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249700 UPDECI: Nonbond update at step 1249720 UPDECI: Nonbond update at step 1249740 UPDECI: Nonbond update at step 1249760 UPDECI: Nonbond update at step 1249780 DYNA> 1249800 2499.60000 -3786.18560 2024.43237 -5810.61797 296.70619 DYNA PROP> 21.33926 -3767.38503 2083.05850 18.80057 2240.00622 DYNA INTERN> 656.48127 969.03596 0.00000 373.65630 300.57500 DYNA EXTERN> -1812.10708 -3733.54702 0.00000 -2564.71239 0.00000 DYNA PRESS> 0.00000 -1493.33748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1249800 2499.60000 -3786.18560 2024.43237 -5810.61797 296.70619 DYNA PROP> 21.33926 -3772.17743 2083.05850 14.00816 2240.00622 DYNA INTERN> 656.48127 969.03596 0.00000 373.65630 300.57500 DYNA EXTERN> -1812.10708 -3733.54702 0.00000 -2564.71239 0.00000 DYNA PRESS> 0.00000 -1493.33748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249800 UPDECI: Nonbond update at step 1249820 UPDECI: Nonbond update at step 1249840 UPDECI: Nonbond update at step 1249860 UPDECI: Nonbond update at step 1249880 DYNA> 1249900 2499.80000 -3784.12454 2038.34915 -5822.47369 298.74587 DYNA PROP> 21.63333 -3767.14912 2098.35152 16.97541 3626.10191 DYNA INTERN> 699.20257 917.84096 0.00000 387.46419 289.58658 DYNA EXTERN> -1860.21312 -3685.11982 0.00000 -2571.23507 0.00000 DYNA PRESS> 0.00000 -2417.40128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1249900 UPDECI: Nonbond update at step 1249920 UPDECI: Nonbond update at step 1249940 UPDECI: Nonbond update at step 1249960 UPDECI: Nonbond update at step 1249980 DYNA> 1250000 2500.00000 -3786.36433 2059.96670 -5846.33102 301.91420 DYNA PROP> 20.96553 -3766.72704 2117.63224 19.63729 2425.27211 DYNA INTERN> 638.59289 947.08758 0.00000 391.00899 313.62425 DYNA EXTERN> -1854.36295 -3714.09496 0.00000 -2568.18682 0.00000 DYNA PRESS> 0.00000 -1616.84807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2500.00000 -3785.54902 2043.44436 -5828.99338 299.49264 AVER PROP> 21.13491 -3766.24938 2101.33382 19.29965 2166.23234 AVER INTERN> 663.11180 937.57804 0.00000 375.07450 306.97621 AVER EXTERN> -1848.17494 -3720.06837 0.00000 -2543.49063 0.00000 AVER PRESS> 0.00000 -1444.15490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2500.00000 1.34981 25.58544 26.37028 3.74987 FLUC PROP> 0.25278 0.57404 24.80749 1.35784 684.58750 FLUC INTERN> 18.71493 22.68621 0.00000 12.13959 11.28479 FLUC EXTERN> 20.50631 18.07615 0.00000 14.74118 0.00000 FLUC PRESS> 0.00000 456.39166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.68825651E-04 -6.68825651E-04 E AT STEP 0 : -3765.9146 -3765.9146 CORR. COEFFICIENT : -0.33634397 -0.33634397 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1250000 2500.00000 -3786.36433 2059.96670 -5846.33102 301.91420 DYNA PROP> 20.96553 -3766.65036 2117.63224 19.71397 2425.27211 DYNA INTERN> 638.59289 947.08758 0.00000 391.00899 313.62425 DYNA EXTERN> -1854.36295 -3714.09496 0.00000 -2568.18682 0.00000 DYNA PRESS> 0.00000 -1616.84807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250000 UPDECI: Nonbond update at step 1250020 UPDECI: Nonbond update at step 1250040 UPDECI: Nonbond update at step 1250060 UPDECI: Nonbond update at step 1250080 DYNA> 1250100 2500.20000 -3784.97283 2044.76969 -5829.74251 299.68688 DYNA PROP> 21.29277 -3766.11271 2103.38009 18.86012 1161.81960 DYNA INTERN> 676.66051 929.32830 0.00000 346.13951 317.12355 DYNA EXTERN> -1826.44368 -3736.56118 0.00000 -2535.98954 0.00000 DYNA PRESS> 0.00000 -774.54640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250100 UPDECI: Nonbond update at step 1250120 UPDECI: Nonbond update at step 1250140 UPDECI: Nonbond update at step 1250160 UPDECI: Nonbond update at step 1250180 DYNA> 1250200 2500.40000 -3786.90103 2054.88213 -5841.78317 301.16899 DYNA PROP> 20.99871 -3766.18251 2111.93045 20.71852 2590.48705 DYNA INTERN> 648.96148 941.68569 0.00000 393.42572 311.21446 DYNA EXTERN> -1881.48853 -3720.32484 0.00000 -2535.25716 0.00000 DYNA PRESS> 0.00000 -1726.99136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1250200 2500.40000 -3786.90103 2054.88213 -5841.78317 301.16899 DYNA PROP> 20.99871 -3772.61416 2111.93045 14.28688 2590.48705 DYNA INTERN> 648.96148 941.68569 0.00000 393.42572 311.21446 DYNA EXTERN> -1881.48853 -3720.32484 0.00000 -2535.25716 0.00000 DYNA PRESS> 0.00000 -1726.99136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250200 UPDECI: Nonbond update at step 1250220 UPDECI: Nonbond update at step 1250240 UPDECI: Nonbond update at step 1250260 UPDECI: Nonbond update at step 1250280 DYNA> 1250300 2500.60000 -3782.42275 2008.65199 -5791.07474 294.39338 DYNA PROP> 21.61711 -3766.36576 2069.95135 16.05698 2472.85602 DYNA INTERN> 704.68464 955.74572 0.00000 358.16822 309.25855 DYNA EXTERN> -1834.81385 -3748.73010 0.00000 -2535.38792 0.00000 DYNA PRESS> 0.00000 -1648.57068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250300 UPDECI: Nonbond update at step 1250320 UPDECI: Nonbond update at step 1250340 UPDECI: Nonbond update at step 1250360 UPDECI: Nonbond update at step 1250380 DYNA> 1250400 2500.80000 -3786.62382 2085.51054 -5872.13436 305.65797 DYNA PROP> 20.86408 -3765.36601 2142.63456 21.25781 2628.91620 DYNA INTERN> 644.17981 950.59970 0.00000 357.09575 308.26219 DYNA EXTERN> -1878.41887 -3715.07513 0.00000 -2538.77781 0.00000 DYNA PRESS> 0.00000 -1752.61080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1250400 2500.80000 -3786.62382 2085.51054 -5872.13436 305.65797 DYNA PROP> 20.86408 -3764.46868 2142.63456 22.15514 2628.91620 DYNA INTERN> 644.17981 950.59970 0.00000 357.09575 308.26219 DYNA EXTERN> -1878.41887 -3715.07513 0.00000 -2538.77781 0.00000 DYNA PRESS> 0.00000 -1752.61080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250400 UPDECI: Nonbond update at step 1250420 UPDECI: Nonbond update at step 1250440 UPDECI: Nonbond update at step 1250460 UPDECI: Nonbond update at step 1250480 DYNA> 1250500 2501.00000 -3781.79177 2019.31696 -5801.10873 295.95646 DYNA PROP> 21.56735 -3764.58504 2080.07687 17.20673 2389.30193 DYNA INTERN> 675.42634 949.38338 0.00000 390.85293 293.75286 DYNA EXTERN> -1854.76140 -3730.35518 0.00000 -2525.40767 0.00000 DYNA PRESS> 0.00000 -1592.86795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250500 UPDECI: Nonbond update at step 1250520 UPDECI: Nonbond update at step 1250540 UPDECI: Nonbond update at step 1250560 UPDECI: Nonbond update at step 1250580 DYNA> 1250600 2501.20000 -3784.03103 2016.81470 -5800.84573 295.58973 DYNA PROP> 21.20493 -3764.39896 2075.07661 19.63207 3558.80129 DYNA INTERN> 685.54738 955.74150 0.00000 390.56044 305.95437 DYNA EXTERN> -1862.47124 -3735.24448 0.00000 -2540.93369 0.00000 DYNA PRESS> 0.00000 -2372.53419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1250600 2501.20000 -3784.03103 2016.81470 -5800.84573 295.58973 DYNA PROP> 21.20493 -3771.06653 2075.07661 12.96450 3558.80129 DYNA INTERN> 685.54738 955.74150 0.00000 390.56044 305.95437 DYNA EXTERN> -1862.47124 -3735.24448 0.00000 -2540.93369 0.00000 DYNA PRESS> 0.00000 -2372.53419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250600 UPDECI: Nonbond update at step 1250620 UPDECI: Nonbond update at step 1250640 UPDECI: Nonbond update at step 1250660 UPDECI: Nonbond update at step 1250680 DYNA> 1250700 2501.40000 -3785.32723 2056.34751 -5841.67474 301.38376 DYNA PROP> 21.09350 -3764.59267 2113.73025 20.73455 3169.21921 DYNA INTERN> 664.44880 932.36481 0.00000 402.09663 304.78831 DYNA EXTERN> -1842.30837 -3753.06089 0.00000 -2550.00403 0.00000 DYNA PRESS> 0.00000 -2112.81281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250700 UPDECI: Nonbond update at step 1250720 UPDECI: Nonbond update at step 1250740 UPDECI: Nonbond update at step 1250760 UPDECI: Nonbond update at step 1250780 DYNA> 1250800 2501.60000 -3784.21096 2042.28409 -5826.49505 299.32259 DYNA PROP> 21.28033 -3764.64016 2101.09211 19.57080 1925.93233 DYNA INTERN> 655.71790 995.73725 0.00000 372.69246 295.02091 DYNA EXTERN> -1856.85467 -3739.75829 0.00000 -2549.05061 0.00000 DYNA PRESS> 0.00000 -1283.95488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1250800 2501.60000 -3784.21096 2042.28409 -5826.49505 299.32259 DYNA PROP> 21.28033 -3758.24661 2101.09211 25.96436 1925.93233 DYNA INTERN> 655.71790 995.73725 0.00000 372.69246 295.02091 DYNA EXTERN> -1856.85467 -3739.75829 0.00000 -2549.05061 0.00000 DYNA PRESS> 0.00000 -1283.95488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250800 UPDECI: Nonbond update at step 1250820 UPDECI: Nonbond update at step 1250840 UPDECI: Nonbond update at step 1250860 UPDECI: Nonbond update at step 1250880 DYNA> 1250900 2501.80000 -3784.91099 2046.11683 -5831.02782 299.88432 DYNA PROP> 21.41059 -3765.16793 2104.88830 19.74306 1854.95481 DYNA INTERN> 657.89221 930.32931 0.00000 378.33478 313.69591 DYNA EXTERN> -1850.14559 -3706.36524 0.00000 -2554.76920 0.00000 DYNA PRESS> 0.00000 -1236.63654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1250900 UPDECI: Nonbond update at step 1250920 UPDECI: Nonbond update at step 1250940 UPDECI: Nonbond update at step 1250960 UPDECI: Nonbond update at step 1250980 DYNA> 1251000 2502.00000 -3785.68673 2033.13387 -5818.82060 297.98151 DYNA PROP> 21.25986 -3765.76514 2091.74050 19.92159 2048.50948 DYNA INTERN> 665.87672 951.32429 0.00000 379.96344 291.63184 DYNA EXTERN> -1840.50487 -3710.49271 0.00000 -2556.61932 0.00000 DYNA PRESS> 0.00000 -1365.67299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2502.00000 -3784.71024 2047.31113 -5832.02137 300.05936 AVER PROP> 21.24087 -3765.21872 2105.79253 19.49152 2054.02375 AVER INTERN> 665.34278 941.94976 0.00000 373.70564 304.17683 AVER EXTERN> -1846.80975 -3728.52031 0.00000 -2541.86631 0.00000 AVER PRESS> 0.00000 -1369.34917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2502.00000 1.23033 24.55285 25.28676 3.59853 FLUC PROP> 0.21718 0.72147 23.86607 1.12868 751.41958 FLUC INTERN> 18.12972 19.91550 0.00000 15.99479 11.05543 FLUC EXTERN> 18.40722 17.56200 0.00000 10.29493 0.00000 FLUC PRESS> 0.00000 500.94638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52071595E-03 1.52071595E-03 E AT STEP 0 : -3765.9798 -3765.9798 CORR. COEFFICIENT : 0.60847318 0.60847318 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1251000 2502.00000 -3785.68673 2033.13387 -5818.82060 297.98151 DYNA PROP> 21.25986 -3770.87762 2091.74050 14.80911 2048.50948 DYNA INTERN> 665.87672 951.32429 0.00000 379.96344 291.63184 DYNA EXTERN> -1840.50487 -3710.49271 0.00000 -2556.61932 0.00000 DYNA PRESS> 0.00000 -1365.67299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251000 UPDECI: Nonbond update at step 1251020 UPDECI: Nonbond update at step 1251040 UPDECI: Nonbond update at step 1251060 UPDECI: Nonbond update at step 1251080 DYNA> 1251100 2502.20000 -3783.67525 2048.85018 -5832.52544 300.28493 DYNA PROP> 21.41218 -3764.94782 2108.68346 18.72743 1890.11296 DYNA INTERN> 688.98593 964.25264 0.00000 348.26640 288.83820 DYNA EXTERN> -1842.53820 -3726.94172 0.00000 -2553.38869 0.00000 DYNA PRESS> 0.00000 -1260.07531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251100 UPDECI: Nonbond update at step 1251120 UPDECI: Nonbond update at step 1251140 UPDECI: Nonbond update at step 1251160 UPDECI: Nonbond update at step 1251180 DYNA> 1251200 2502.40000 -3783.93584 2019.73232 -5803.66815 296.01734 DYNA PROP> 21.35560 -3764.76763 2078.79108 19.16820 1748.84343 DYNA INTERN> 662.03442 929.80221 0.00000 388.76568 326.49577 DYNA EXTERN> -1827.99247 -3738.98327 0.00000 -2543.79050 0.00000 DYNA PRESS> 0.00000 -1165.89562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1251200 2502.40000 -3783.93584 2019.73232 -5803.66815 296.01734 DYNA PROP> 21.35560 -3770.10980 2078.79108 13.82603 1748.84343 DYNA INTERN> 662.03442 929.80221 0.00000 388.76568 326.49577 DYNA EXTERN> -1827.99247 -3738.98327 0.00000 -2543.79050 0.00000 DYNA PRESS> 0.00000 -1165.89562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251200 UPDECI: Nonbond update at step 1251220 UPDECI: Nonbond update at step 1251240 UPDECI: Nonbond update at step 1251260 UPDECI: Nonbond update at step 1251280 DYNA> 1251300 2502.60000 -3784.01828 2045.27820 -5829.29648 299.76141 DYNA PROP> 21.12133 -3764.36042 2104.05740 19.65786 1506.54320 DYNA INTERN> 662.39060 904.95722 0.00000 364.73383 320.43006 DYNA EXTERN> -1820.27825 -3716.81884 0.00000 -2544.71111 0.00000 DYNA PRESS> 0.00000 -1004.36214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251300 UPDECI: Nonbond update at step 1251320 UPDECI: Nonbond update at step 1251340 UPDECI: Nonbond update at step 1251360 UPDECI: Nonbond update at step 1251380 DYNA> 1251400 2502.80000 -3784.59037 2072.07848 -5856.66885 303.68933 DYNA PROP> 21.35620 -3764.42608 2130.50182 20.16429 3186.52914 DYNA INTERN> 678.43256 926.60569 0.00000 360.30555 320.20324 DYNA EXTERN> -1882.75265 -3703.43031 0.00000 -2556.03292 0.00000 DYNA PRESS> 0.00000 -2124.35276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1251400 2502.80000 -3784.59037 2072.07848 -5856.66885 303.68933 DYNA PROP> 21.35620 -3769.17521 2130.50182 15.41516 3186.52914 DYNA INTERN> 678.43256 926.60569 0.00000 360.30555 320.20324 DYNA EXTERN> -1882.75265 -3703.43031 0.00000 -2556.03292 0.00000 DYNA PRESS> 0.00000 -2124.35276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251400 UPDECI: Nonbond update at step 1251420 UPDECI: Nonbond update at step 1251440 UPDECI: Nonbond update at step 1251460 UPDECI: Nonbond update at step 1251480 DYNA> 1251500 2503.00000 -3784.20495 2050.60017 -5834.80513 300.54141 DYNA PROP> 21.39387 -3764.11104 2109.86522 20.09391 2361.24188 DYNA INTERN> 671.47702 934.22516 0.00000 359.60761 309.26275 DYNA EXTERN> -1843.01727 -3722.00693 0.00000 -2544.35346 0.00000 DYNA PRESS> 0.00000 -1574.16126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251500 UPDECI: Nonbond update at step 1251520 UPDECI: Nonbond update at step 1251540 UPDECI: Nonbond update at step 1251560 UPDECI: Nonbond update at step 1251580 DYNA> 1251600 2503.20000 -3784.34535 2040.05182 -5824.39717 298.99542 DYNA PROP> 21.21525 -3763.73229 2099.01914 20.61306 862.38313 DYNA INTERN> 647.69701 943.55002 0.00000 384.56802 299.59993 DYNA EXTERN> -1835.68357 -3721.71993 0.00000 -2542.40864 0.00000 DYNA PRESS> 0.00000 -574.92209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1251600 2503.20000 -3784.34535 2040.05182 -5824.39717 298.99542 DYNA PROP> 21.21525 -3761.73858 2099.01914 22.60676 862.38313 DYNA INTERN> 647.69701 943.55002 0.00000 384.56802 299.59993 DYNA EXTERN> -1835.68357 -3721.71993 0.00000 -2542.40864 0.00000 DYNA PRESS> 0.00000 -574.92209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251600 UPDECI: Nonbond update at step 1251620 UPDECI: Nonbond update at step 1251640 UPDECI: Nonbond update at step 1251660 UPDECI: Nonbond update at step 1251680 DYNA> 1251700 2503.40000 -3784.32496 2090.67659 -5875.00156 306.41512 DYNA PROP> 21.00108 -3762.47512 2147.89127 21.84984 1001.86295 DYNA INTERN> 633.53062 930.61877 0.00000 376.62024 281.69122 DYNA EXTERN> -1836.73615 -3726.30048 0.00000 -2534.42579 0.00000 DYNA PRESS> 0.00000 -667.90863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251700 UPDECI: Nonbond update at step 1251720 UPDECI: Nonbond update at step 1251740 UPDECI: Nonbond update at step 1251760 UPDECI: Nonbond update at step 1251780 DYNA> 1251800 2503.60000 -3784.07519 2067.46372 -5851.53891 303.01298 DYNA PROP> 21.19544 -3763.28571 2125.61795 20.78949 3099.74270 DYNA INTERN> 668.53153 931.05369 0.00000 368.17751 319.32895 DYNA EXTERN> -1839.55697 -3753.44088 0.00000 -2545.63275 0.00000 DYNA PRESS> 0.00000 -2066.49513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1251800 2503.60000 -3784.07519 2067.46372 -5851.53891 303.01298 DYNA PROP> 21.19544 -3765.96569 2125.61795 18.10950 3099.74270 DYNA INTERN> 668.53153 931.05369 0.00000 368.17751 319.32895 DYNA EXTERN> -1839.55697 -3753.44088 0.00000 -2545.63275 0.00000 DYNA PRESS> 0.00000 -2066.49513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251800 UPDECI: Nonbond update at step 1251820 UPDECI: Nonbond update at step 1251840 UPDECI: Nonbond update at step 1251860 UPDECI: Nonbond update at step 1251880 DYNA> 1251900 2503.80000 -3782.22997 2027.08952 -5809.31950 297.09563 DYNA PROP> 21.48329 -3761.54403 2086.34035 20.68594 1677.80361 DYNA INTERN> 671.01613 917.07672 0.00000 372.82447 315.40367 DYNA EXTERN> -1852.01612 -3691.81132 0.00000 -2541.81304 0.00000 DYNA PRESS> 0.00000 -1118.53574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1251900 UPDECI: Nonbond update at step 1251920 UPDECI: Nonbond update at step 1251940 UPDECI: Nonbond update at step 1251960 UPDECI: Nonbond update at step 1251980 DYNA> 1252000 2504.00000 -3783.00383 2077.34131 -5860.34514 304.46067 DYNA PROP> 21.02825 -3761.41950 2135.08200 21.58433 1779.37528 DYNA INTERN> 661.57756 922.93459 0.00000 406.37417 278.42763 DYNA EXTERN> -1873.12457 -3737.14219 0.00000 -2519.39234 0.00000 DYNA PRESS> 0.00000 -1186.25018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2504.00000 -3783.53093 2045.98813 -5829.51907 299.86546 AVER PROP> 21.39705 -3763.80539 2105.16315 19.72554 2115.43164 AVER INTERN> 674.88607 939.04779 0.00000 372.79334 302.51973 AVER EXTERN> -1850.75190 -3722.37797 0.00000 -2545.63613 0.00000 AVER PRESS> 0.00000 -1410.28776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2504.00000 1.50312 22.91951 23.63329 3.35914 FLUC PROP> 0.22400 1.12452 22.24760 1.19387 696.87530 FLUC INTERN> 17.83803 20.67984 0.00000 12.25962 12.08041 FLUC EXTERN> 16.25886 19.64546 0.00000 9.63227 0.00000 FLUC PRESS> 0.00000 464.58354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.66508470E-03 3.66508470E-03 E AT STEP 0 : -3765.6398 -3765.6398 CORR. COEFFICIENT : 0.94086532 0.94086532 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1252000 2504.00000 -3783.00383 2077.34131 -5860.34514 304.46067 DYNA PROP> 21.02825 -3765.06059 2135.08200 17.94324 1779.37528 DYNA INTERN> 661.57756 922.93459 0.00000 406.37417 278.42763 DYNA EXTERN> -1873.12457 -3737.14219 0.00000 -2519.39234 0.00000 DYNA PRESS> 0.00000 -1186.25018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252000 UPDECI: Nonbond update at step 1252020 UPDECI: Nonbond update at step 1252040 UPDECI: Nonbond update at step 1252060 UPDECI: Nonbond update at step 1252080 DYNA> 1252100 2504.20000 -3781.45502 2026.69647 -5808.15149 297.03802 DYNA PROP> 21.74478 -3762.62211 2087.42921 18.83291 875.85393 DYNA INTERN> 682.51955 938.66035 0.00000 371.22205 309.94649 DYNA EXTERN> -1855.99614 -3729.99232 0.00000 -2524.51147 0.00000 DYNA PRESS> 0.00000 -583.90262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252100 UPDECI: Nonbond update at step 1252120 UPDECI: Nonbond update at step 1252140 UPDECI: Nonbond update at step 1252160 UPDECI: Nonbond update at step 1252180 DYNA> 1252200 2504.40000 -3783.56825 2057.34440 -5840.91265 301.52987 DYNA PROP> 21.16672 -3762.92328 2116.64649 20.64497 2130.03188 DYNA INTERN> 682.56554 919.63799 0.00000 364.81798 286.26025 DYNA EXTERN> -1863.57498 -3708.83494 0.00000 -2521.78450 0.00000 DYNA PRESS> 0.00000 -1420.02125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1252200 2504.40000 -3783.56825 2057.34440 -5840.91265 301.52987 DYNA PROP> 21.16672 -3760.51083 2116.64649 23.05742 2130.03188 DYNA INTERN> 682.56554 919.63799 0.00000 364.81798 286.26025 DYNA EXTERN> -1863.57498 -3708.83494 0.00000 -2521.78450 0.00000 DYNA PRESS> 0.00000 -1420.02125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252200 UPDECI: Nonbond update at step 1252220 UPDECI: Nonbond update at step 1252240 UPDECI: Nonbond update at step 1252260 UPDECI: Nonbond update at step 1252280 DYNA> 1252300 2504.60000 -3783.92885 2037.20817 -5821.13703 298.57865 DYNA PROP> 21.43529 -3763.06859 2096.41285 20.86026 2235.00257 DYNA INTERN> 664.21256 936.77790 0.00000 391.71553 310.07006 DYNA EXTERN> -1841.77046 -3736.34149 0.00000 -2545.80114 0.00000 DYNA PRESS> 0.00000 -1490.00171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252300 UPDECI: Nonbond update at step 1252320 UPDECI: Nonbond update at step 1252340 UPDECI: Nonbond update at step 1252360 UPDECI: Nonbond update at step 1252380 DYNA> 1252400 2504.80000 -3784.08238 2059.15841 -5843.24078 301.79573 DYNA PROP> 21.38208 -3763.77451 2118.21055 20.30787 2121.78704 DYNA INTERN> 677.06205 921.64188 0.00000 384.20844 289.28011 DYNA EXTERN> -1851.76553 -3702.55529 0.00000 -2561.11245 0.00000 DYNA PRESS> 0.00000 -1414.52470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1252400 2504.80000 -3784.08238 2059.15841 -5843.24078 301.79573 DYNA PROP> 21.38208 -3765.52716 2118.21055 18.55522 2121.78704 DYNA INTERN> 677.06205 921.64188 0.00000 384.20844 289.28011 DYNA EXTERN> -1851.76553 -3702.55529 0.00000 -2561.11245 0.00000 DYNA PRESS> 0.00000 -1414.52470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252400 UPDECI: Nonbond update at step 1252420 UPDECI: Nonbond update at step 1252440 UPDECI: Nonbond update at step 1252460 UPDECI: Nonbond update at step 1252480 DYNA> 1252500 2505.00000 -3782.66140 2034.65172 -5817.31312 298.20397 DYNA PROP> 21.72413 -3764.19952 2095.36974 18.46188 3475.03035 DYNA INTERN> 691.36231 924.16177 0.00000 369.25246 291.09774 DYNA EXTERN> -1803.01673 -3719.99874 0.00000 -2570.17192 0.00000 DYNA PRESS> 0.00000 -2316.68690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252500 UPDECI: Nonbond update at step 1252520 UPDECI: Nonbond update at step 1252540 UPDECI: Nonbond update at step 1252560 UPDECI: Nonbond update at step 1252580 DYNA> 1252600 2505.20000 -3785.44417 2079.83463 -5865.27880 304.82609 DYNA PROP> 21.12678 -3763.51553 2137.12477 21.92864 3224.87878 DYNA INTERN> 678.03261 874.03100 0.00000 379.17084 310.56133 DYNA EXTERN> -1855.99103 -3686.17805 0.00000 -2564.90551 0.00000 DYNA PRESS> 0.00000 -2149.91919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1252600 2505.20000 -3785.44417 2079.83463 -5865.27880 304.82609 DYNA PROP> 21.12678 -3765.57545 2137.12477 19.86873 3224.87878 DYNA INTERN> 678.03261 874.03100 0.00000 379.17084 310.56133 DYNA EXTERN> -1855.99103 -3686.17805 0.00000 -2564.90551 0.00000 DYNA PRESS> 0.00000 -2149.91919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252600 UPDECI: Nonbond update at step 1252620 UPDECI: Nonbond update at step 1252640 UPDECI: Nonbond update at step 1252660 UPDECI: Nonbond update at step 1252680 DYNA> 1252700 2505.40000 -3783.32024 2021.99238 -5805.31262 296.34858 DYNA PROP> 21.54129 -3763.73665 2081.61434 19.58359 2530.32395 DYNA INTERN> 701.28721 923.98845 0.00000 367.66562 315.11605 DYNA EXTERN> -1856.92116 -3680.33750 0.00000 -2576.11128 0.00000 DYNA PRESS> 0.00000 -1686.88263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252700 UPDECI: Nonbond update at step 1252720 UPDECI: Nonbond update at step 1252740 UPDECI: Nonbond update at step 1252760 UPDECI: Nonbond update at step 1252780 DYNA> 1252800 2505.60000 -3781.49219 2013.38649 -5794.87869 295.08728 DYNA PROP> 21.45015 -3761.77001 2072.52199 19.72218 2040.09929 DYNA INTERN> 690.67190 930.63018 0.00000 382.07375 301.86406 DYNA EXTERN> -1823.55369 -3717.81903 0.00000 -2558.74585 0.00000 DYNA PRESS> 0.00000 -1360.06620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1252800 2505.60000 -3781.49219 2013.38649 -5794.87869 295.08728 DYNA PROP> 21.45015 -3760.48930 2072.52199 21.00289 2040.09929 DYNA INTERN> 690.67190 930.63018 0.00000 382.07375 301.86406 DYNA EXTERN> -1823.55369 -3717.81903 0.00000 -2558.74585 0.00000 DYNA PRESS> 0.00000 -1360.06620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252800 UPDECI: Nonbond update at step 1252820 UPDECI: Nonbond update at step 1252840 UPDECI: Nonbond update at step 1252860 UPDECI: Nonbond update at step 1252880 DYNA> 1252900 2505.80000 -3778.91041 2023.66862 -5802.57903 296.59426 DYNA PROP> 21.63092 -3760.97950 2083.86175 17.93091 2818.89670 DYNA INTERN> 699.76177 952.85228 0.00000 378.44308 315.63504 DYNA EXTERN> -1851.53866 -3769.42724 0.00000 -2528.30531 0.00000 DYNA PRESS> 0.00000 -1879.26447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1252900 UPDECI: Nonbond update at step 1252920 UPDECI: Nonbond update at step 1252940 UPDECI: Nonbond update at step 1252960 UPDECI: Nonbond update at step 1252980 DYNA> 1253000 2506.00000 -3780.31262 2078.61404 -5858.92666 304.64720 DYNA PROP> 21.62607 -3761.27944 2138.08304 19.03318 2747.03074 DYNA INTERN> 692.49948 886.58745 0.00000 374.66904 282.37675 DYNA EXTERN> -1845.59055 -3719.86873 0.00000 -2529.60011 0.00000 DYNA PRESS> 0.00000 -1831.35383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2506.00000 -3782.48992 2043.41539 -5825.90531 299.48839 AVER PROP> 21.45172 -3762.67629 2102.86148 19.81364 2073.64790 AVER INTERN> 674.70449 933.84417 0.00000 371.40922 303.67217 AVER EXTERN> -1841.10741 -3722.38661 0.00000 -2546.04135 0.00000 AVER PRESS> 0.00000 -1382.43194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2506.00000 1.61608 23.37857 24.08565 3.42643 FLUC PROP> 0.23081 1.07973 22.67171 1.24163 756.12013 FLUC INTERN> 19.21106 19.07896 0.00000 11.62673 11.05076 FLUC EXTERN> 20.03315 23.58088 0.00000 19.54154 0.00000 FLUC PRESS> 0.00000 504.08008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.43964175E-03 1.43964175E-03 E AT STEP 0 : -3763.3968 -3763.3968 CORR. COEFFICIENT : 0.38490009 0.38490009 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1253000 2506.00000 -3780.31262 2078.61404 -5858.92666 304.64720 DYNA PROP> 21.62607 -3762.54963 2138.08304 17.76300 2747.03074 DYNA INTERN> 692.49948 886.58745 0.00000 374.66904 282.37675 DYNA EXTERN> -1845.59055 -3719.86873 0.00000 -2529.60011 0.00000 DYNA PRESS> 0.00000 -1831.35383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253000 UPDECI: Nonbond update at step 1253020 UPDECI: Nonbond update at step 1253040 UPDECI: Nonbond update at step 1253060 UPDECI: Nonbond update at step 1253080 DYNA> 1253100 2506.20000 -3780.11058 2036.57648 -5816.68706 298.48606 DYNA PROP> 21.51517 -3760.93671 2096.04762 19.17388 714.38749 DYNA INTERN> 672.53523 902.51898 0.00000 392.72383 317.41731 DYNA EXTERN> -1848.16132 -3717.57199 0.00000 -2536.14911 0.00000 DYNA PRESS> 0.00000 -476.25833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253100 UPDECI: Nonbond update at step 1253120 UPDECI: Nonbond update at step 1253140 UPDECI: Nonbond update at step 1253160 UPDECI: Nonbond update at step 1253180 DYNA> 1253200 2506.40000 -3780.65936 2044.17570 -5824.83506 299.59983 DYNA PROP> 21.43716 -3761.06003 2103.25916 19.59933 3236.62336 DYNA INTERN> 691.35861 909.85723 0.00000 409.67941 304.23161 DYNA EXTERN> -1889.41937 -3695.45276 0.00000 -2555.08979 0.00000 DYNA PRESS> 0.00000 -2157.74891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1253200 2506.40000 -3780.65936 2044.17570 -5824.83506 299.59983 DYNA PROP> 21.43716 -3764.40233 2103.25916 16.25703 3236.62336 DYNA INTERN> 691.35861 909.85723 0.00000 409.67941 304.23161 DYNA EXTERN> -1889.41937 -3695.45276 0.00000 -2555.08979 0.00000 DYNA PRESS> 0.00000 -2157.74891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253200 UPDECI: Nonbond update at step 1253220 UPDECI: Nonbond update at step 1253240 UPDECI: Nonbond update at step 1253260 UPDECI: Nonbond update at step 1253280 DYNA> 1253300 2506.60000 -3781.67214 2023.96186 -5805.63401 296.63723 DYNA PROP> 21.33877 -3760.88929 2082.66229 20.78285 1470.99168 DYNA INTERN> 652.70490 970.12521 0.00000 381.48463 302.27460 DYNA EXTERN> -1843.38054 -3730.58799 0.00000 -2538.25482 0.00000 DYNA PRESS> 0.00000 -980.66112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253300 UPDECI: Nonbond update at step 1253320 UPDECI: Nonbond update at step 1253340 UPDECI: Nonbond update at step 1253360 UPDECI: Nonbond update at step 1253380 DYNA> 1253400 2506.80000 -3781.32303 2039.04770 -5820.37073 298.84825 DYNA PROP> 21.30391 -3759.94931 2097.37239 21.37372 2100.85557 DYNA INTERN> 654.85652 940.28951 0.00000 371.97600 326.43025 DYNA EXTERN> -1864.53135 -3712.12003 0.00000 -2537.27163 0.00000 DYNA PRESS> 0.00000 -1400.57038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1253400 2506.80000 -3781.32303 2039.04770 -5820.37073 298.84825 DYNA PROP> 21.30391 -3758.64023 2097.37239 22.68280 2100.85557 DYNA INTERN> 654.85652 940.28951 0.00000 371.97600 326.43025 DYNA EXTERN> -1864.53135 -3712.12003 0.00000 -2537.27163 0.00000 DYNA PRESS> 0.00000 -1400.57038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253400 UPDECI: Nonbond update at step 1253420 UPDECI: Nonbond update at step 1253440 UPDECI: Nonbond update at step 1253460 UPDECI: Nonbond update at step 1253480 DYNA> 1253500 2507.00000 -3781.45578 2058.70341 -5840.15919 301.72905 DYNA PROP> 21.41510 -3761.06779 2118.14104 20.38799 2326.04475 DYNA INTERN> 698.37006 921.50890 0.00000 358.97081 287.61375 DYNA EXTERN> -1869.85756 -3702.09694 0.00000 -2534.66821 0.00000 DYNA PRESS> 0.00000 -1550.69650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253500 UPDECI: Nonbond update at step 1253520 UPDECI: Nonbond update at step 1253540 UPDECI: Nonbond update at step 1253560 UPDECI: Nonbond update at step 1253580 DYNA> 1253600 2507.20000 -3780.40732 2058.00927 -5838.41660 301.62731 DYNA PROP> 21.43207 -3760.94920 2118.17839 19.45813 2795.13878 DYNA INTERN> 653.54164 963.11098 0.00000 365.02491 309.82222 DYNA EXTERN> -1855.26386 -3740.95585 0.00000 -2533.69663 0.00000 DYNA PRESS> 0.00000 -1863.42586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1253600 2507.20000 -3780.40732 2058.00927 -5838.41660 301.62731 DYNA PROP> 21.43207 -3757.02573 2118.17839 23.38159 2795.13878 DYNA INTERN> 653.54164 963.11098 0.00000 365.02491 309.82222 DYNA EXTERN> -1855.26386 -3740.95585 0.00000 -2533.69663 0.00000 DYNA PRESS> 0.00000 -1863.42586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253600 UPDECI: Nonbond update at step 1253620 UPDECI: Nonbond update at step 1253640 UPDECI: Nonbond update at step 1253660 UPDECI: Nonbond update at step 1253680 DYNA> 1253700 2507.40000 -3780.78085 2059.47715 -5840.25800 301.84245 DYNA PROP> 21.50881 -3760.78377 2118.98655 19.99708 1779.41720 DYNA INTERN> 658.05354 956.53318 0.00000 390.55290 297.65124 DYNA EXTERN> -1895.67581 -3718.70941 0.00000 -2528.66364 0.00000 DYNA PRESS> 0.00000 -1186.27813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253700 UPDECI: Nonbond update at step 1253720 UPDECI: Nonbond update at step 1253740 UPDECI: Nonbond update at step 1253760 UPDECI: Nonbond update at step 1253780 DYNA> 1253800 2507.60000 -3781.64134 2061.65666 -5843.29799 302.16188 DYNA PROP> 21.19765 -3761.11298 2120.33171 20.52836 1521.83980 DYNA INTERN> 663.40585 916.50783 0.00000 398.15214 281.97542 DYNA EXTERN> -1836.65633 -3734.48757 0.00000 -2532.19534 0.00000 DYNA PRESS> 0.00000 -1014.55987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1253800 2507.60000 -3781.64134 2061.65666 -5843.29799 302.16188 DYNA PROP> 21.19765 -3768.17724 2120.33171 13.46409 1521.83980 DYNA INTERN> 663.40585 916.50783 0.00000 398.15214 281.97542 DYNA EXTERN> -1836.65633 -3734.48757 0.00000 -2532.19534 0.00000 DYNA PRESS> 0.00000 -1014.55987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253800 UPDECI: Nonbond update at step 1253820 UPDECI: Nonbond update at step 1253840 UPDECI: Nonbond update at step 1253860 UPDECI: Nonbond update at step 1253880 DYNA> 1253900 2507.80000 -3781.04462 2059.46355 -5840.50817 301.84045 DYNA PROP> 21.41802 -3760.88119 2118.50911 20.16343 1952.58706 DYNA INTERN> 667.81455 912.61529 0.00000 382.11062 311.93643 DYNA EXTERN> -1836.56551 -3748.69989 0.00000 -2529.71966 0.00000 DYNA PRESS> 0.00000 -1301.72471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1253900 UPDECI: Nonbond update at step 1253920 UPDECI: Nonbond update at step 1253940 UPDECI: Nonbond update at step 1253960 UPDECI: Nonbond update at step 1253980 DYNA> 1254000 2508.00000 -3780.56571 2020.04648 -5800.61219 296.06338 DYNA PROP> 21.31055 -3761.88899 2080.24702 18.67672 2706.72174 DYNA INTERN> 681.76477 951.47489 0.00000 380.58886 310.61186 DYNA EXTERN> -1838.35431 -3740.69585 0.00000 -2546.00242 0.00000 DYNA PRESS> 0.00000 -1804.48116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2508.00000 -3780.74030 2052.56142 -5833.30173 300.82886 AVER PROP> 21.40855 -3760.94738 2111.94498 19.79292 2090.01170 AVER INTERN> 669.11223 933.53221 0.00000 375.79880 305.70180 AVER EXTERN> -1854.15905 -3727.01188 0.00000 -2536.27583 0.00000 AVER PRESS> 0.00000 -1393.34113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2508.00000 1.05823 24.93365 25.57973 3.65434 FLUC PROP> 0.20254 0.33222 24.40065 1.11218 664.00320 FLUC INTERN> 17.25978 22.76997 0.00000 14.21396 13.97281 FLUC EXTERN> 19.50264 21.47127 0.00000 7.01079 0.00000 FLUC PRESS> 0.00000 442.66880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.38123649E-04 -3.38123649E-04 E AT STEP 0 : -3760.7782 -3760.7782 CORR. COEFFICIENT : -0.29380492 -0.29380492 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1254000 2508.00000 -3780.56571 2020.04648 -5800.61219 296.06338 DYNA PROP> 21.31055 -3766.88112 2080.24702 13.68459 2706.72174 DYNA INTERN> 681.76477 951.47489 0.00000 380.58886 310.61186 DYNA EXTERN> -1838.35431 -3740.69585 0.00000 -2546.00242 0.00000 DYNA PRESS> 0.00000 -1804.48116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254000 UPDECI: Nonbond update at step 1254020 UPDECI: Nonbond update at step 1254040 UPDECI: Nonbond update at step 1254060 UPDECI: Nonbond update at step 1254080 DYNA> 1254100 2508.20000 -3780.50602 2089.43925 -5869.94527 306.23377 DYNA PROP> 21.37930 -3760.89339 2148.95572 19.61263 1562.45848 DYNA INTERN> 664.17408 934.75711 0.00000 361.23831 295.87946 DYNA EXTERN> -1839.30321 -3740.22090 0.00000 -2546.47014 0.00000 DYNA PRESS> 0.00000 -1041.63899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254100 UPDECI: Nonbond update at step 1254120 UPDECI: Nonbond update at step 1254140 UPDECI: Nonbond update at step 1254160 UPDECI: Nonbond update at step 1254180 DYNA> 1254200 2508.40000 -3782.45735 2059.18070 -5841.63805 301.79900 DYNA PROP> 20.87380 -3760.68244 2116.41726 21.77491 1644.36663 DYNA INTERN> 650.40712 954.55013 0.00000 359.15773 318.75323 DYNA EXTERN> -1814.31215 -3758.32618 0.00000 -2551.86793 0.00000 DYNA PRESS> 0.00000 -1096.24442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1254200 2508.40000 -3782.45735 2059.18070 -5841.63805 301.79900 DYNA PROP> 20.87380 -3762.96435 2116.41726 19.49300 1644.36663 DYNA INTERN> 650.40712 954.55013 0.00000 359.15773 318.75323 DYNA EXTERN> -1814.31215 -3758.32618 0.00000 -2551.86793 0.00000 DYNA PRESS> 0.00000 -1096.24442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254200 UPDECI: Nonbond update at step 1254220 UPDECI: Nonbond update at step 1254240 UPDECI: Nonbond update at step 1254260 UPDECI: Nonbond update at step 1254280 DYNA> 1254300 2508.60000 -3782.58466 2048.56128 -5831.14594 300.24259 DYNA PROP> 21.27381 -3761.80666 2107.77205 20.77800 2955.90757 DYNA INTERN> 670.93806 943.52435 0.00000 367.81481 312.13600 DYNA EXTERN> -1852.13938 -3704.30953 0.00000 -2569.11024 0.00000 DYNA PRESS> 0.00000 -1970.60505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254300 UPDECI: Nonbond update at step 1254320 UPDECI: Nonbond update at step 1254340 UPDECI: Nonbond update at step 1254360 UPDECI: Nonbond update at step 1254380 DYNA> 1254400 2508.80000 -3783.43415 2037.56522 -5820.99937 298.63098 DYNA PROP> 21.33345 -3762.35632 2096.54578 21.07783 1227.85419 DYNA INTERN> 664.16057 941.77290 0.00000 361.87286 315.51596 DYNA EXTERN> -1785.10921 -3764.46055 0.00000 -2554.75191 0.00000 DYNA PRESS> 0.00000 -818.56946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1254400 2508.80000 -3783.43415 2037.56522 -5820.99937 298.63098 DYNA PROP> 21.33345 -3757.13710 2096.54578 26.29706 1227.85419 DYNA INTERN> 664.16057 941.77290 0.00000 361.87286 315.51596 DYNA EXTERN> -1785.10921 -3764.46055 0.00000 -2554.75191 0.00000 DYNA PRESS> 0.00000 -818.56946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254400 UPDECI: Nonbond update at step 1254420 UPDECI: Nonbond update at step 1254440 UPDECI: Nonbond update at step 1254460 UPDECI: Nonbond update at step 1254480 DYNA> 1254500 2509.00000 -3783.94407 2068.21051 -5852.15458 303.12243 DYNA PROP> 21.28998 -3762.34417 2126.96537 21.59989 2293.94629 DYNA INTERN> 676.84418 951.88078 0.00000 373.43732 285.96349 DYNA EXTERN> -1842.77173 -3744.08867 0.00000 -2553.41996 0.00000 DYNA PRESS> 0.00000 -1529.29753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254500 UPDECI: Nonbond update at step 1254520 UPDECI: Nonbond update at step 1254540 UPDECI: Nonbond update at step 1254560 UPDECI: Nonbond update at step 1254580 DYNA> 1254600 2509.20000 -3781.57986 2023.38960 -5804.96945 296.55336 DYNA PROP> 21.68251 -3761.42445 2083.69783 20.15541 3346.06373 DYNA INTERN> 712.59067 927.33669 0.00000 371.08136 304.40034 DYNA EXTERN> -1842.90176 -3736.59973 0.00000 -2540.87703 0.00000 DYNA PRESS> 0.00000 -2230.70915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1254600 2509.20000 -3781.57986 2023.38960 -5804.96945 296.55336 DYNA PROP> 21.68251 -3761.54965 2083.69783 20.03020 3346.06373 DYNA INTERN> 712.59067 927.33669 0.00000 371.08136 304.40034 DYNA EXTERN> -1842.90176 -3736.59973 0.00000 -2540.87703 0.00000 DYNA PRESS> 0.00000 -2230.70915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254600 UPDECI: Nonbond update at step 1254620 UPDECI: Nonbond update at step 1254640 UPDECI: Nonbond update at step 1254660 UPDECI: Nonbond update at step 1254680 DYNA> 1254700 2509.40000 -3781.56763 2061.23502 -5842.80264 302.10009 DYNA PROP> 21.61181 -3762.18010 2121.86839 19.38753 2108.18891 DYNA INTERN> 670.72263 966.90088 0.00000 361.45889 305.40683 DYNA EXTERN> -1849.19295 -3758.96216 0.00000 -2539.13676 0.00000 DYNA PRESS> 0.00000 -1405.45928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254700 UPDECI: Nonbond update at step 1254720 UPDECI: Nonbond update at step 1254740 UPDECI: Nonbond update at step 1254760 UPDECI: Nonbond update at step 1254780 DYNA> 1254800 2509.60000 -3784.36753 2091.49944 -5875.86696 306.53572 DYNA PROP> 21.04675 -3762.45139 2149.39968 21.91613 1809.99765 DYNA INTERN> 660.97493 921.52484 0.00000 359.34710 293.44025 DYNA EXTERN> -1840.49895 -3717.73469 0.00000 -2552.92044 0.00000 DYNA PRESS> 0.00000 -1206.66510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1254800 2509.60000 -3784.36753 2091.49944 -5875.86696 306.53572 DYNA PROP> 21.04675 -3755.21425 2149.39968 29.15327 1809.99765 DYNA INTERN> 660.97493 921.52484 0.00000 359.34710 293.44025 DYNA EXTERN> -1840.49895 -3717.73469 0.00000 -2552.92044 0.00000 DYNA PRESS> 0.00000 -1206.66510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254800 UPDECI: Nonbond update at step 1254820 UPDECI: Nonbond update at step 1254840 UPDECI: Nonbond update at step 1254860 UPDECI: Nonbond update at step 1254880 DYNA> 1254900 2509.80000 -3783.13664 2050.28856 -5833.42520 300.49574 DYNA PROP> 21.16868 -3762.84971 2109.28647 20.28694 2290.66300 DYNA INTERN> 668.79187 894.87608 0.00000 376.93825 304.79209 DYNA EXTERN> -1817.03244 -3710.36673 0.00000 -2551.42432 0.00000 DYNA PRESS> 0.00000 -1527.10867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1254900 UPDECI: Nonbond update at step 1254920 UPDECI: Nonbond update at step 1254940 UPDECI: Nonbond update at step 1254960 UPDECI: Nonbond update at step 1254980 DYNA> 1255000 2510.00000 -3782.56747 2065.53826 -5848.10572 302.73078 DYNA PROP> 21.40973 -3761.99714 2124.79035 20.57033 1610.22847 DYNA INTERN> 680.54010 937.54233 0.00000 361.72770 308.53880 DYNA EXTERN> -1866.61212 -3722.41353 0.00000 -2547.42900 0.00000 DYNA PRESS> 0.00000 -1073.48565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2510.00000 -3781.89663 2051.64685 -5833.54348 300.69482 AVER PROP> 21.48089 -3761.98899 2111.36279 19.90764 2156.17257 AVER INTERN> 674.93970 939.07391 0.00000 368.60359 304.13468 AVER EXTERN> -1832.75441 -3736.60651 0.00000 -2550.93444 0.00000 AVER PRESS> 0.00000 -1437.44838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2510.00000 1.45265 23.71981 24.56633 3.47644 FLUC PROP> 0.26796 0.71886 22.96688 1.33206 657.48308 FLUC INTERN> 19.20633 21.03635 0.00000 13.66236 12.00442 FLUC EXTERN> 21.89503 20.94316 0.00000 8.85525 0.00000 FLUC PRESS> 0.00000 438.32205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.58197982E-03 -1.58197982E-03 E AT STEP 0 : -3761.1972 -3761.1972 CORR. COEFFICIENT : -0.63527991 -0.63527991 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1255000 2510.00000 -3782.56747 2065.53826 -5848.10572 302.73078 DYNA PROP> 21.40973 -3765.18199 2124.79035 17.38548 1610.22847 DYNA INTERN> 680.54010 937.54233 0.00000 361.72770 308.53880 DYNA EXTERN> -1866.61212 -3722.41353 0.00000 -2547.42900 0.00000 DYNA PRESS> 0.00000 -1073.48565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255000 UPDECI: Nonbond update at step 1255020 UPDECI: Nonbond update at step 1255040 UPDECI: Nonbond update at step 1255060 UPDECI: Nonbond update at step 1255080 DYNA> 1255100 2510.20000 -3782.10532 2075.46461 -5857.56993 304.18561 DYNA PROP> 21.44818 -3761.77632 2135.15031 20.32900 1423.54250 DYNA INTERN> 668.03812 931.05823 0.00000 365.59793 283.77858 DYNA EXTERN> -1810.59517 -3758.57840 0.00000 -2536.86920 0.00000 DYNA PRESS> 0.00000 -949.02834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255100 UPDECI: Nonbond update at step 1255120 UPDECI: Nonbond update at step 1255140 UPDECI: Nonbond update at step 1255160 UPDECI: Nonbond update at step 1255180 DYNA> 1255200 2510.40000 -3780.76790 2030.73915 -5811.50706 297.63053 DYNA PROP> 21.77517 -3761.34409 2091.43964 19.42382 1799.24722 DYNA INTERN> 694.35716 920.07450 0.00000 379.44314 301.18841 DYNA EXTERN> -1840.30995 -3717.60864 0.00000 -2548.65168 0.00000 DYNA PRESS> 0.00000 -1199.49815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1255200 2510.40000 -3780.76790 2030.73915 -5811.50706 297.63053 DYNA PROP> 21.77517 -3757.90154 2091.43964 22.86637 1799.24722 DYNA INTERN> 694.35716 920.07450 0.00000 379.44314 301.18841 DYNA EXTERN> -1840.30995 -3717.60864 0.00000 -2548.65168 0.00000 DYNA PRESS> 0.00000 -1199.49815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255200 UPDECI: Nonbond update at step 1255220 UPDECI: Nonbond update at step 1255240 UPDECI: Nonbond update at step 1255260 UPDECI: Nonbond update at step 1255280 DYNA> 1255300 2510.60000 -3780.92782 2035.05587 -5815.98369 298.26320 DYNA PROP> 21.55265 -3761.32348 2095.36359 19.60434 3298.22206 DYNA INTERN> 703.94885 949.28486 0.00000 376.80516 286.30155 DYNA EXTERN> -1862.60190 -3725.24756 0.00000 -2544.47467 0.00000 DYNA PRESS> 0.00000 -2198.81471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255300 UPDECI: Nonbond update at step 1255320 UPDECI: Nonbond update at step 1255340 UPDECI: Nonbond update at step 1255360 UPDECI: Nonbond update at step 1255380 DYNA> 1255400 2510.80000 -3782.24815 2066.43792 -5848.68606 302.86264 DYNA PROP> 21.49605 -3761.58000 2125.82489 20.66815 2331.58554 DYNA INTERN> 694.79439 907.71922 0.00000 366.19863 307.28470 DYNA EXTERN> -1822.92257 -3757.44847 0.00000 -2544.31196 0.00000 DYNA PRESS> 0.00000 -1554.39036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1255400 2510.80000 -3782.24815 2066.43792 -5848.68606 302.86264 DYNA PROP> 21.49605 -3763.49329 2125.82489 18.75486 2331.58554 DYNA INTERN> 694.79439 907.71922 0.00000 366.19863 307.28470 DYNA EXTERN> -1822.92257 -3757.44847 0.00000 -2544.31196 0.00000 DYNA PRESS> 0.00000 -1554.39036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255400 UPDECI: Nonbond update at step 1255420 UPDECI: Nonbond update at step 1255440 UPDECI: Nonbond update at step 1255460 UPDECI: Nonbond update at step 1255480 DYNA> 1255500 2511.00000 -3780.13209 2075.06578 -5855.19787 304.12716 DYNA PROP> 21.72560 -3761.09958 2135.14749 19.03251 3362.73460 DYNA INTERN> 704.87917 908.48122 0.00000 381.29375 282.81611 DYNA EXTERN> -1873.58037 -3707.16380 0.00000 -2551.92395 0.00000 DYNA PRESS> 0.00000 -2241.82307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255500 UPDECI: Nonbond update at step 1255520 UPDECI: Nonbond update at step 1255540 UPDECI: Nonbond update at step 1255560 UPDECI: Nonbond update at step 1255580 DYNA> 1255600 2511.20000 -3779.61597 2030.93772 -5810.55369 297.65963 DYNA PROP> 21.44147 -3760.63740 2090.77636 18.97856 1716.65464 DYNA INTERN> 660.84921 937.79182 0.00000 394.39145 313.77057 DYNA EXTERN> -1841.16832 -3730.94374 0.00000 -2545.24467 0.00000 DYNA PRESS> 0.00000 -1144.43643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1255600 2511.20000 -3779.61597 2030.93772 -5810.55369 297.65963 DYNA PROP> 21.44147 -3756.84692 2090.77636 22.76904 1716.65464 DYNA INTERN> 660.84921 937.79182 0.00000 394.39145 313.77057 DYNA EXTERN> -1841.16832 -3730.94374 0.00000 -2545.24467 0.00000 DYNA PRESS> 0.00000 -1144.43643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255600 UPDECI: Nonbond update at step 1255620 UPDECI: Nonbond update at step 1255640 UPDECI: Nonbond update at step 1255660 UPDECI: Nonbond update at step 1255680 DYNA> 1255700 2511.40000 -3780.66641 2068.78552 -5849.45193 303.20671 DYNA PROP> 21.31375 -3760.11364 2126.75857 20.55277 1073.63774 DYNA INTERN> 690.91063 890.05673 0.00000 355.85361 299.04205 DYNA EXTERN> -1830.07109 -3729.41295 0.00000 -2525.83091 0.00000 DYNA PRESS> 0.00000 -715.75849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255700 UPDECI: Nonbond update at step 1255720 UPDECI: Nonbond update at step 1255740 UPDECI: Nonbond update at step 1255760 UPDECI: Nonbond update at step 1255780 DYNA> 1255800 2511.60000 -3781.39294 2060.47448 -5841.86742 301.98862 DYNA PROP> 21.37981 -3760.64682 2118.50189 20.74612 2717.80712 DYNA INTERN> 681.75486 938.01780 0.00000 374.35553 294.09265 DYNA EXTERN> -1851.55564 -3741.30496 0.00000 -2537.22767 0.00000 DYNA PRESS> 0.00000 -1811.87141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1255800 2511.60000 -3781.39294 2060.47448 -5841.86742 301.98862 DYNA PROP> 21.37981 -3756.14758 2118.50189 25.24536 2717.80712 DYNA INTERN> 681.75486 938.01780 0.00000 374.35553 294.09265 DYNA EXTERN> -1851.55564 -3741.30496 0.00000 -2537.22767 0.00000 DYNA PRESS> 0.00000 -1811.87141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255800 UPDECI: Nonbond update at step 1255820 UPDECI: Nonbond update at step 1255840 UPDECI: Nonbond update at step 1255860 UPDECI: Nonbond update at step 1255880 DYNA> 1255900 2511.80000 -3780.57770 2045.80258 -5826.38028 299.83827 DYNA PROP> 21.34951 -3760.45632 2104.08458 20.12138 2780.46844 DYNA INTERN> 675.52502 913.02491 0.00000 385.97806 299.24534 DYNA EXTERN> -1866.04814 -3677.06984 0.00000 -2557.03564 0.00000 DYNA PRESS> 0.00000 -1853.64562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1255900 UPDECI: Nonbond update at step 1255920 UPDECI: Nonbond update at step 1255940 UPDECI: Nonbond update at step 1255960 UPDECI: Nonbond update at step 1255980 DYNA> 1256000 2512.00000 -3779.79198 2062.03077 -5841.82276 302.21671 DYNA PROP> 21.21418 -3759.84021 2120.04792 19.95177 3012.10041 DYNA INTERN> 681.18939 914.54339 0.00000 380.80054 304.64749 DYNA EXTERN> -1880.07589 -3695.18650 0.00000 -2547.74118 0.00000 DYNA PRESS> 0.00000 -2008.06694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2512.00000 -3780.79885 2047.84763 -5828.64648 300.13799 AVER PROP> 21.48033 -3760.98310 2107.30267 19.81575 2107.70981 AVER INTERN> 680.27640 933.49798 0.00000 371.04812 300.71637 AVER EXTERN> -1843.17717 -3727.17555 0.00000 -2543.83263 0.00000 AVER PRESS> 0.00000 -1405.13987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2512.00000 1.33212 24.97939 25.64411 3.66105 FLUC PROP> 0.22395 0.66983 24.33785 1.15188 659.46540 FLUC INTERN> 17.21857 20.96980 0.00000 12.41480 10.34584 FLUC EXTERN> 18.82790 24.08374 0.00000 9.31468 0.00000 FLUC PRESS> 0.00000 439.64360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.15335886E-03 2.15335886E-03 E AT STEP 0 : -3762.0609 -3762.0609 CORR. COEFFICIENT : 0.92802130 0.92802130 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1256000 2512.00000 -3779.79198 2062.03077 -5841.82276 302.21671 DYNA PROP> 21.21418 -3769.08527 2120.04792 10.70671 3012.10041 DYNA INTERN> 681.18939 914.54339 0.00000 380.80054 304.64749 DYNA EXTERN> -1880.07589 -3695.18650 0.00000 -2547.74118 0.00000 DYNA PRESS> 0.00000 -2008.06694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256000 UPDECI: Nonbond update at step 1256020 UPDECI: Nonbond update at step 1256040 UPDECI: Nonbond update at step 1256060 UPDECI: Nonbond update at step 1256080 DYNA> 1256100 2512.20000 -3779.51416 2057.21762 -5836.73178 301.51129 DYNA PROP> 21.18009 -3759.83591 2115.91461 19.67825 1409.30901 DYNA INTERN> 647.02079 924.81993 0.00000 361.38322 306.02024 DYNA EXTERN> -1849.35514 -3678.17583 0.00000 -2548.44499 0.00000 DYNA PRESS> 0.00000 -939.53934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256100 UPDECI: Nonbond update at step 1256120 UPDECI: Nonbond update at step 1256140 UPDECI: Nonbond update at step 1256160 UPDECI: Nonbond update at step 1256180 DYNA> 1256200 2512.40000 -3781.51805 2035.30571 -5816.82376 298.29982 DYNA PROP> 21.06042 -3759.89824 2092.34657 21.61981 2664.90406 DYNA INTERN> 655.65537 910.33527 0.00000 381.96239 310.48105 DYNA EXTERN> -1863.47422 -3667.31167 0.00000 -2544.47194 0.00000 DYNA PRESS> 0.00000 -1776.60271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1256200 2512.40000 -3781.51805 2035.30571 -5816.82376 298.29982 DYNA PROP> 21.06042 -3762.81568 2092.34657 18.70237 2664.90406 DYNA INTERN> 655.65537 910.33527 0.00000 381.96239 310.48105 DYNA EXTERN> -1863.47422 -3667.31167 0.00000 -2544.47194 0.00000 DYNA PRESS> 0.00000 -1776.60271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256200 UPDECI: Nonbond update at step 1256220 UPDECI: Nonbond update at step 1256240 UPDECI: Nonbond update at step 1256260 UPDECI: Nonbond update at step 1256280 DYNA> 1256300 2512.60000 -3776.42628 2028.42768 -5804.85396 297.29175 DYNA PROP> 22.03651 -3759.80534 2090.67300 16.62094 1360.17320 DYNA INTERN> 687.59146 945.90787 0.00000 355.75284 328.35379 DYNA EXTERN> -1845.63223 -3743.55221 0.00000 -2533.27548 0.00000 DYNA PRESS> 0.00000 -906.78214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256300 UPDECI: Nonbond update at step 1256320 UPDECI: Nonbond update at step 1256340 UPDECI: Nonbond update at step 1256360 UPDECI: Nonbond update at step 1256380 DYNA> 1256400 2512.80000 -3776.51163 2022.85717 -5799.36879 296.47533 DYNA PROP> 21.81745 -3758.53819 2084.19137 17.97344 2510.17828 DYNA INTERN> 706.28439 933.31913 0.00000 370.97713 302.36055 DYNA EXTERN> -1897.36544 -3686.01690 0.00000 -2528.92766 0.00000 DYNA PRESS> 0.00000 -1673.45219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1256400 2512.80000 -3776.51163 2022.85717 -5799.36879 296.47533 DYNA PROP> 21.81745 -3753.71628 2084.19137 22.79534 2510.17828 DYNA INTERN> 706.28439 933.31913 0.00000 370.97713 302.36055 DYNA EXTERN> -1897.36544 -3686.01690 0.00000 -2528.92766 0.00000 DYNA PRESS> 0.00000 -1673.45219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256400 UPDECI: Nonbond update at step 1256420 UPDECI: Nonbond update at step 1256440 UPDECI: Nonbond update at step 1256460 UPDECI: Nonbond update at step 1256480 DYNA> 1256500 2513.00000 -3777.80642 2079.84115 -5857.64757 304.82705 DYNA PROP> 21.37222 -3757.40096 2138.91640 20.40545 1956.10398 DYNA INTERN> 693.01663 909.45857 0.00000 354.62701 306.22496 DYNA EXTERN> -1907.62271 -3698.19731 0.00000 -2515.15472 0.00000 DYNA PRESS> 0.00000 -1304.06932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256500 UPDECI: Nonbond update at step 1256520 UPDECI: Nonbond update at step 1256540 UPDECI: Nonbond update at step 1256560 UPDECI: Nonbond update at step 1256580 DYNA> 1256600 2513.20000 -3776.83318 2039.39409 -5816.22728 298.89902 DYNA PROP> 21.56493 -3757.49606 2099.26807 19.33713 2332.12343 DYNA INTERN> 668.82859 957.99086 0.00000 354.82610 327.35602 DYNA EXTERN> -1871.57974 -3721.95360 0.00000 -2531.69551 0.00000 DYNA PRESS> 0.00000 -1554.74895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1256600 2513.20000 -3776.83318 2039.39409 -5816.22728 298.89902 DYNA PROP> 21.56493 -3752.63386 2099.26807 24.19933 2332.12343 DYNA INTERN> 668.82859 957.99086 0.00000 354.82610 327.35602 DYNA EXTERN> -1871.57974 -3721.95360 0.00000 -2531.69551 0.00000 DYNA PRESS> 0.00000 -1554.74895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256600 UPDECI: Nonbond update at step 1256620 UPDECI: Nonbond update at step 1256640 UPDECI: Nonbond update at step 1256660 UPDECI: Nonbond update at step 1256680 DYNA> 1256700 2513.40000 -3775.69971 2020.41993 -5796.11965 296.11812 DYNA PROP> 21.69544 -3757.74750 2080.93237 17.95222 3123.57555 DYNA INTERN> 691.99446 935.62101 0.00000 353.87621 303.52435 DYNA EXTERN> -1870.22420 -3670.89149 0.00000 -2540.01999 0.00000 DYNA PRESS> 0.00000 -2082.38370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256700 UPDECI: Nonbond update at step 1256720 UPDECI: Nonbond update at step 1256740 UPDECI: Nonbond update at step 1256760 UPDECI: Nonbond update at step 1256780 DYNA> 1256800 2513.60000 -3777.15531 2060.21328 -5837.36859 301.95034 DYNA PROP> 21.39667 -3758.28298 2119.59916 18.87232 2322.46579 DYNA INTERN> 676.14209 947.27511 0.00000 367.69631 310.75617 DYNA EXTERN> -1868.13116 -3723.55245 0.00000 -2547.55465 0.00000 DYNA PRESS> 0.00000 -1548.31053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1256800 2513.60000 -3777.15531 2060.21328 -5837.36859 301.95034 DYNA PROP> 21.39667 -3756.70206 2119.59916 20.45325 2322.46579 DYNA INTERN> 676.14209 947.27511 0.00000 367.69631 310.75617 DYNA EXTERN> -1868.13116 -3723.55245 0.00000 -2547.55465 0.00000 DYNA PRESS> 0.00000 -1548.31053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256800 UPDECI: Nonbond update at step 1256820 UPDECI: Nonbond update at step 1256840 UPDECI: Nonbond update at step 1256860 UPDECI: Nonbond update at step 1256880 DYNA> 1256900 2513.80000 -3778.66062 2077.20881 -5855.86943 304.44125 DYNA PROP> 21.29400 -3758.64156 2135.93695 20.01906 2313.94701 DYNA INTERN> 654.90170 965.75938 0.00000 366.17103 300.12498 DYNA EXTERN> -1872.39853 -3726.24034 0.00000 -2544.18765 0.00000 DYNA PRESS> 0.00000 -1542.63134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1256900 UPDECI: Nonbond update at step 1256920 UPDECI: Nonbond update at step 1256940 UPDECI: Nonbond update at step 1256960 UPDECI: Nonbond update at step 1256980 DYNA> 1257000 2514.00000 -3778.22340 2034.37909 -5812.60249 298.16401 DYNA PROP> 21.30435 -3758.29506 2093.41854 19.92834 1313.04212 DYNA INTERN> 683.88060 977.38812 0.00000 369.69087 276.30672 DYNA EXTERN> -1849.64030 -3719.85650 0.00000 -2550.37200 0.00000 DYNA PRESS> 0.00000 -875.36141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2514.00000 -3778.29341 2048.44104 -5826.73445 300.22497 AVER PROP> 21.42309 -3758.57770 2107.58185 19.71571 2088.88834 AVER INTERN> 677.52425 928.79876 0.00000 369.69247 303.76158 AVER EXTERN> -1863.87170 -3704.95617 0.00000 -2537.68365 0.00000 AVER PRESS> 0.00000 -1392.59223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2514.00000 1.53342 26.36003 26.97859 3.86340 FLUC PROP> 0.24358 1.03747 25.74566 1.26514 780.10074 FLUC INTERN> 18.20483 20.47390 0.00000 12.02666 12.79336 FLUC EXTERN> 22.10372 22.38948 0.00000 10.87991 0.00000 FLUC PRESS> 0.00000 520.06716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.49960624E-03 2.49960624E-03 E AT STEP 0 : -3759.8288 -3759.8288 CORR. COEFFICIENT : 0.69551628 0.69551628 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1257000 2514.00000 -3778.22340 2034.37909 -5812.60249 298.16401 DYNA PROP> 21.30435 -3758.25770 2093.41854 19.96570 1313.04212 DYNA INTERN> 683.88060 977.38812 0.00000 369.69087 276.30672 DYNA EXTERN> -1849.64030 -3719.85650 0.00000 -2550.37200 0.00000 DYNA PRESS> 0.00000 -875.36141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257000 UPDECI: Nonbond update at step 1257020 UPDECI: Nonbond update at step 1257040 UPDECI: Nonbond update at step 1257060 UPDECI: Nonbond update at step 1257080 DYNA> 1257100 2514.20000 -3778.16300 2085.86981 -5864.03280 305.71063 DYNA PROP> 21.49056 -3758.20737 2145.14781 19.95563 1642.34830 DYNA INTERN> 672.72716 917.78087 0.00000 366.96666 293.50728 DYNA EXTERN> -1849.20299 -3722.21573 0.00000 -2543.59605 0.00000 DYNA PRESS> 0.00000 -1094.89887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257100 UPDECI: Nonbond update at step 1257120 UPDECI: Nonbond update at step 1257140 UPDECI: Nonbond update at step 1257160 UPDECI: Nonbond update at step 1257180 DYNA> 1257200 2514.40000 -3777.39073 2064.76934 -5842.16007 302.61809 DYNA PROP> 21.61206 -3757.58609 2124.49833 19.80464 2466.01075 DYNA INTERN> 659.39217 912.04558 0.00000 369.93271 326.54531 DYNA EXTERN> -1843.99958 -3732.49319 0.00000 -2533.58306 0.00000 DYNA PRESS> 0.00000 -1644.00717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1257200 2514.40000 -3777.39073 2064.76934 -5842.16007 302.61809 DYNA PROP> 21.61206 -3750.65178 2124.49833 26.73895 2466.01075 DYNA INTERN> 659.39217 912.04558 0.00000 369.93271 326.54531 DYNA EXTERN> -1843.99958 -3732.49319 0.00000 -2533.58306 0.00000 DYNA PRESS> 0.00000 -1644.00717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257200 UPDECI: Nonbond update at step 1257220 UPDECI: Nonbond update at step 1257240 UPDECI: Nonbond update at step 1257260 UPDECI: Nonbond update at step 1257280 DYNA> 1257300 2514.60000 -3776.24581 2039.90200 -5816.14782 298.97346 DYNA PROP> 21.31985 -3756.76270 2099.72749 19.48311 739.83758 DYNA INTERN> 661.70889 968.22350 0.00000 374.31776 298.80226 DYNA EXTERN> -1880.37088 -3726.71780 0.00000 -2512.11154 0.00000 DYNA PRESS> 0.00000 -493.22505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257300 UPDECI: Nonbond update at step 1257320 UPDECI: Nonbond update at step 1257340 UPDECI: Nonbond update at step 1257360 UPDECI: Nonbond update at step 1257380 DYNA> 1257400 2514.80000 -3778.07993 2090.21871 -5868.29864 306.34801 DYNA PROP> 20.88920 -3756.54427 2147.52898 21.53565 1977.76574 DYNA INTERN> 665.24901 924.21070 0.00000 329.92317 310.64071 DYNA EXTERN> -1858.86844 -3732.19817 0.00000 -2507.25562 0.00000 DYNA PRESS> 0.00000 -1318.51049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1257400 2514.80000 -3778.07993 2090.21871 -5868.29864 306.34801 DYNA PROP> 20.88920 -3761.99373 2147.52898 16.08619 1977.76574 DYNA INTERN> 665.24901 924.21070 0.00000 329.92317 310.64071 DYNA EXTERN> -1858.86844 -3732.19817 0.00000 -2507.25562 0.00000 DYNA PRESS> 0.00000 -1318.51049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257400 UPDECI: Nonbond update at step 1257420 UPDECI: Nonbond update at step 1257440 UPDECI: Nonbond update at step 1257460 UPDECI: Nonbond update at step 1257480 DYNA> 1257500 2515.00000 -3775.30944 2028.92689 -5804.23632 297.36492 DYNA PROP> 21.57684 -3757.28295 2089.31852 18.02649 2212.82180 DYNA INTERN> 701.75467 939.17450 0.00000 364.69009 297.43836 DYNA EXTERN> -1868.20080 -3723.50872 0.00000 -2515.58442 0.00000 DYNA PRESS> 0.00000 -1475.21453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257500 UPDECI: Nonbond update at step 1257520 UPDECI: Nonbond update at step 1257540 UPDECI: Nonbond update at step 1257560 UPDECI: Nonbond update at step 1257580 DYNA> 1257600 2515.20000 -3775.67363 2063.15006 -5838.82369 302.38076 DYNA PROP> 21.66388 -3757.15644 2123.31529 18.51719 889.83212 DYNA INTERN> 705.83845 908.53067 0.00000 359.66139 287.14526 DYNA EXTERN> -1825.56248 -3772.04393 0.00000 -2502.39306 0.00000 DYNA PRESS> 0.00000 -593.22141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1257600 2515.20000 -3775.67363 2063.15006 -5838.82369 302.38076 DYNA PROP> 21.66388 -3753.73521 2123.31529 21.93842 889.83212 DYNA INTERN> 705.83845 908.53067 0.00000 359.66139 287.14526 DYNA EXTERN> -1825.56248 -3772.04393 0.00000 -2502.39306 0.00000 DYNA PRESS> 0.00000 -593.22141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257600 UPDECI: Nonbond update at step 1257620 UPDECI: Nonbond update at step 1257640 UPDECI: Nonbond update at step 1257660 UPDECI: Nonbond update at step 1257680 DYNA> 1257700 2515.40000 -3776.83916 2056.41355 -5833.25271 301.39344 DYNA PROP> 21.24722 -3756.87510 2115.22380 19.96406 975.17401 DYNA INTERN> 677.17329 936.94075 0.00000 363.03592 307.66082 DYNA EXTERN> -1875.64580 -3734.27438 0.00000 -2508.14331 0.00000 DYNA PRESS> 0.00000 -650.11601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257700 UPDECI: Nonbond update at step 1257720 UPDECI: Nonbond update at step 1257740 UPDECI: Nonbond update at step 1257760 UPDECI: Nonbond update at step 1257780 DYNA> 1257800 2515.60000 -3774.79635 2063.64359 -5838.43994 302.45309 DYNA PROP> 21.53723 -3756.46084 2124.73367 18.33551 1665.79834 DYNA INTERN> 664.00213 933.09434 0.00000 370.42117 285.47980 DYNA EXTERN> -1833.02169 -3738.59188 0.00000 -2519.82381 0.00000 DYNA PRESS> 0.00000 -1110.53222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99287 OLD TEMPERATURE - 302.4531 NEW TEMPERATURE - 298.1550 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608941E-02 -1.12755510E-02 55.005647 VELOCITY : -9.36915295E-14 -3.67030547E-14 6.71782395E-05 ANGULAR MOMENTUM : 3.5717766 -6.3079127 -3.29395086E-08 KINETIC ENERGY : 6.39486351E-05 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1257800 2515.60000 -3804.12212 2034.31782 -5838.43994 298.15503 DYNA PROP> 21.53723 -3783.75233 2095.39794 20.36979 1661.90142 DYNA INTERN> 664.00213 933.09434 0.00000 370.42117 285.47980 DYNA EXTERN> -1833.02169 -3738.59188 0.00000 -2519.82381 0.00000 DYNA PRESS> 0.00000 -1107.93428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257800 UPDECI: Nonbond update at step 1257820 UPDECI: Nonbond update at step 1257840 UPDECI: Nonbond update at step 1257860 UPDECI: Nonbond update at step 1257880 DYNA> 1257900 2515.80000 -3805.78509 2039.52453 -5845.30962 298.91814 DYNA PROP> 21.28157 -3786.13645 2098.75329 19.64865 2806.66550 DYNA INTERN> 682.66791 953.83346 0.00000 346.88814 281.42909 DYNA EXTERN> -1835.34986 -3754.17782 0.00000 -2520.60054 0.00000 DYNA PRESS> 0.00000 -1871.11033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1257900 UPDECI: Nonbond update at step 1257920 UPDECI: Nonbond update at step 1257940 UPDECI: Nonbond update at step 1257960 UPDECI: Nonbond update at step 1257980 DYNA> 1258000 2516.00000 -3808.07143 2087.37406 -5895.44549 305.93109 DYNA PROP> 20.99417 -3786.24234 2144.49380 21.82909 11.44565 DYNA INTERN> 629.51430 904.78904 0.00000 365.37213 318.48985 DYNA EXTERN> -1843.07756 -3740.77575 0.00000 -2529.75750 0.00000 DYNA PRESS> 0.00000 -7.63043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2516.00000 -3782.80805 2053.24016 -5836.04821 300.92834 AVER PROP> 21.42030 -3763.02689 2112.58196 19.78116 2093.20721 AVER INTERN> 678.50529 935.91580 0.00000 363.84525 300.75149 AVER EXTERN> -1855.94883 -3737.35768 0.00000 -2521.75953 0.00000 AVER PRESS> 0.00000 -1395.47148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2516.00000 11.65855 25.80598 25.03240 3.78219 FLUC PROP> 0.21035 11.62921 25.22329 1.11027 764.80114 FLUC INTERN> 18.19895 18.66941 0.00000 13.19484 12.02006 FLUC EXTERN> 17.73994 15.60713 0.00000 13.47417 0.00000 FLUC PRESS> 0.00000 509.86743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.67722326E-02 -2.67722326E-02 E AT STEP 0 : -3749.6274 -3749.6274 CORR. COEFFICIENT : -0.66457402 -0.66457402 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1258000 2516.00000 -3808.07143 2087.37406 -5895.44549 305.93109 DYNA PROP> 20.99417 -3789.50082 2144.49380 18.57061 11.44565 DYNA INTERN> 629.51430 904.78904 0.00000 365.37213 318.48985 DYNA EXTERN> -1843.07756 -3740.77575 0.00000 -2529.75750 0.00000 DYNA PRESS> 0.00000 -7.63043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258000 UPDECI: Nonbond update at step 1258020 UPDECI: Nonbond update at step 1258040 UPDECI: Nonbond update at step 1258060 UPDECI: Nonbond update at step 1258080 DYNA> 1258100 2516.20000 -3804.28136 1996.78891 -5801.07028 292.65469 DYNA PROP> 21.73154 -3786.82107 2057.85750 17.46030 2611.14122 DYNA INTERN> 703.31114 930.13423 0.00000 369.28953 281.91003 DYNA EXTERN> -1820.41412 -3724.57827 0.00000 -2540.72283 0.00000 DYNA PRESS> 0.00000 -1740.76081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258100 UPDECI: Nonbond update at step 1258120 UPDECI: Nonbond update at step 1258140 UPDECI: Nonbond update at step 1258160 UPDECI: Nonbond update at step 1258180 DYNA> 1258200 2516.40000 -3808.40154 2005.12505 -5813.52659 293.87646 DYNA PROP> 21.39843 -3787.75135 2064.12923 20.65019 874.82681 DYNA INTERN> 658.18567 941.93432 0.00000 379.56679 303.37598 DYNA EXTERN> -1796.29300 -3763.76793 0.00000 -2536.52841 0.00000 DYNA PRESS> 0.00000 -583.21787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1258200 2516.40000 -3808.40154 2005.12505 -5813.52659 293.87646 DYNA PROP> 21.39843 -3789.91363 2064.12923 18.48791 874.82681 DYNA INTERN> 658.18567 941.93432 0.00000 379.56679 303.37598 DYNA EXTERN> -1796.29300 -3763.76793 0.00000 -2536.52841 0.00000 DYNA PRESS> 0.00000 -583.21787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258200 UPDECI: Nonbond update at step 1258220 UPDECI: Nonbond update at step 1258240 UPDECI: Nonbond update at step 1258260 UPDECI: Nonbond update at step 1258280 DYNA> 1258300 2516.60000 -3808.49512 2068.75035 -5877.24548 303.20155 DYNA PROP> 21.28129 -3788.00890 2128.08455 20.48622 2481.70793 DYNA INTERN> 638.92277 952.14249 0.00000 367.98575 277.12287 DYNA EXTERN> -1861.85405 -3701.85254 0.00000 -2549.71276 0.00000 DYNA PRESS> 0.00000 -1654.47196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258300 UPDECI: Nonbond update at step 1258320 UPDECI: Nonbond update at step 1258340 UPDECI: Nonbond update at step 1258360 UPDECI: Nonbond update at step 1258380 DYNA> 1258400 2516.80000 -3807.44988 2046.51488 -5853.96476 299.94266 DYNA PROP> 21.38599 -3787.60206 2105.89548 19.84782 1325.08464 DYNA INTERN> 685.26606 897.19573 0.00000 364.10461 297.79442 DYNA EXTERN> -1866.54884 -3709.70091 0.00000 -2522.07583 0.00000 DYNA PRESS> 0.00000 -883.38976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1258400 2516.80000 -3807.44988 2046.51488 -5853.96476 299.94266 DYNA PROP> 21.38599 -3791.65360 2105.89548 15.79628 1325.08464 DYNA INTERN> 685.26606 897.19573 0.00000 364.10461 297.79442 DYNA EXTERN> -1866.54884 -3709.70091 0.00000 -2522.07583 0.00000 DYNA PRESS> 0.00000 -883.38976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258400 UPDECI: Nonbond update at step 1258420 UPDECI: Nonbond update at step 1258440 UPDECI: Nonbond update at step 1258460 UPDECI: Nonbond update at step 1258480 DYNA> 1258500 2517.00000 -3806.51491 2040.41850 -5846.93341 299.04916 DYNA PROP> 21.29797 -3786.38501 2099.48102 20.12990 1180.02279 DYNA INTERN> 645.96181 953.00364 0.00000 343.20061 311.21509 DYNA EXTERN> -1884.74742 -3703.74627 0.00000 -2511.82088 0.00000 DYNA PRESS> 0.00000 -786.68186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258500 UPDECI: Nonbond update at step 1258520 UPDECI: Nonbond update at step 1258540 UPDECI: Nonbond update at step 1258560 UPDECI: Nonbond update at step 1258580 DYNA> 1258600 2517.20000 -3805.32145 2074.44585 -5879.76729 304.03630 DYNA PROP> 21.21898 -3785.26771 2133.65868 20.05374 378.18817 DYNA INTERN> 651.01645 942.95311 0.00000 376.86016 276.99457 DYNA EXTERN> -1866.12717 -3751.33698 0.00000 -2510.12743 0.00000 DYNA PRESS> 0.00000 -252.12544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1258600 2517.20000 -3805.32145 2074.44585 -5879.76729 304.03630 DYNA PROP> 21.21898 -3783.35971 2133.65868 21.96173 378.18817 DYNA INTERN> 651.01645 942.95311 0.00000 376.86016 276.99457 DYNA EXTERN> -1866.12717 -3751.33698 0.00000 -2510.12743 0.00000 DYNA PRESS> 0.00000 -252.12544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258600 UPDECI: Nonbond update at step 1258620 UPDECI: Nonbond update at step 1258640 UPDECI: Nonbond update at step 1258660 UPDECI: Nonbond update at step 1258680 DYNA> 1258700 2517.40000 -3804.05492 2027.53768 -5831.59260 297.16131 DYNA PROP> 21.56904 -3785.22846 2087.74473 18.82646 1872.79910 DYNA INTERN> 670.38154 940.46514 0.00000 381.54743 302.86741 DYNA EXTERN> -1901.13456 -3723.35185 0.00000 -2502.36770 0.00000 DYNA PRESS> 0.00000 -1248.53274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258700 UPDECI: Nonbond update at step 1258720 UPDECI: Nonbond update at step 1258740 UPDECI: Nonbond update at step 1258760 UPDECI: Nonbond update at step 1258780 DYNA> 1258800 2517.60000 -3803.20074 2049.95734 -5853.15809 300.44720 DYNA PROP> 21.64179 -3784.55237 2110.45359 18.64837 1249.45989 DYNA INTERN> 678.07981 933.36591 0.00000 371.29276 294.50034 DYNA EXTERN> -1880.78109 -3756.38189 0.00000 -2493.23393 0.00000 DYNA PRESS> 0.00000 -832.97326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1258800 2517.60000 -3803.20074 2049.95734 -5853.15809 300.44720 DYNA PROP> 21.64179 -3792.37879 2110.45359 10.82196 1249.45989 DYNA INTERN> 678.07981 933.36591 0.00000 371.29276 294.50034 DYNA EXTERN> -1880.78109 -3756.38189 0.00000 -2493.23393 0.00000 DYNA PRESS> 0.00000 -832.97326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258800 UPDECI: Nonbond update at step 1258820 UPDECI: Nonbond update at step 1258840 UPDECI: Nonbond update at step 1258860 UPDECI: Nonbond update at step 1258880 DYNA> 1258900 2517.80000 -3803.45994 2043.00152 -5846.46146 299.42774 DYNA PROP> 21.53865 -3783.64000 2102.65596 19.81994 1140.59107 DYNA INTERN> 679.94280 929.66612 0.00000 368.71234 296.02948 DYNA EXTERN> -1884.47027 -3738.58559 0.00000 -2497.75634 0.00000 DYNA PRESS> 0.00000 -760.39404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1258900 UPDECI: Nonbond update at step 1258920 UPDECI: Nonbond update at step 1258940 UPDECI: Nonbond update at step 1258960 UPDECI: Nonbond update at step 1258980 DYNA> 1259000 2518.00000 -3802.78369 2061.59543 -5864.37913 302.15291 DYNA PROP> 21.51487 -3783.21896 2121.54582 19.56473 2395.59092 DYNA INTERN> 665.79708 939.72770 0.00000 339.71139 324.64965 DYNA EXTERN> -1873.96218 -3757.84383 0.00000 -2502.45894 0.00000 DYNA PRESS> 0.00000 -1597.06061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2518.00000 -3805.83988 2041.01969 -5846.85958 299.13727 AVER PROP> 21.42640 -3786.02267 2100.48494 19.81721 2107.43985 AVER INTERN> 672.78188 933.96406 0.00000 368.77689 301.54572 AVER EXTERN> -1870.52391 -3733.32116 0.00000 -2520.08306 0.00000 AVER PRESS> 0.00000 -1404.95990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2518.00000 1.94623 24.01795 24.59695 3.52013 FLUC PROP> 0.21406 1.61664 23.44083 1.16378 755.94780 FLUC INTERN> 16.94810 19.34453 0.00000 11.76800 11.33289 FLUC EXTERN> 29.59668 15.92330 0.00000 19.28723 0.00000 FLUC PRESS> 0.00000 503.96520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.84663631E-03 4.84663631E-03 E AT STEP 0 : -3788.4484 -3788.4484 CORR. COEFFICIENT : 0.86543680 0.86543680 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1259000 2518.00000 -3802.78369 2061.59543 -5864.37913 302.15291 DYNA PROP> 21.51487 -3788.75597 2121.54582 14.02772 2395.59092 DYNA INTERN> 665.79708 939.72770 0.00000 339.71139 324.64965 DYNA EXTERN> -1873.96218 -3757.84383 0.00000 -2502.45894 0.00000 DYNA PRESS> 0.00000 -1597.06061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259000 UPDECI: Nonbond update at step 1259020 UPDECI: Nonbond update at step 1259040 UPDECI: Nonbond update at step 1259060 UPDECI: Nonbond update at step 1259080 DYNA> 1259100 2518.20000 -3805.28385 2084.27348 -5889.55733 305.47666 DYNA PROP> 21.37781 -3783.66693 2142.86803 21.61691 2764.63172 DYNA INTERN> 697.77758 926.51158 0.00000 366.64298 301.46523 DYNA EXTERN> -1902.64210 -3788.90247 0.00000 -2490.41012 0.00000 DYNA PRESS> 0.00000 -1843.08781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259100 UPDECI: Nonbond update at step 1259120 UPDECI: Nonbond update at step 1259140 UPDECI: Nonbond update at step 1259160 UPDECI: Nonbond update at step 1259180 DYNA> 1259200 2518.40000 -3807.45867 2080.21240 -5887.67107 304.88146 DYNA PROP> 21.04147 -3784.18017 2137.75355 23.27850 2315.09418 DYNA INTERN> 666.05923 927.22265 0.00000 369.71442 283.12615 DYNA EXTERN> -1887.47079 -3731.91653 0.00000 -2514.40620 0.00000 DYNA PRESS> 0.00000 -1543.39612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99327 OLD TEMPERATURE - 304.8815 NEW TEMPERATURE - 300.7927 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608941E-02 -1.12755510E-02 55.005751 VELOCITY : 6.05256096E-15 5.08025062E-15 3.35141200E-06 ANGULAR MOMENTUM : 5.55103266E-02 -0.34230842 -3.56354743E-09 KINETIC ENERGY : 1.59158443E-07 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1259200 2518.40000 -3835.35664 2052.31443 -5887.67107 300.79266 DYNA PROP> 21.04147 -3816.16659 2109.84828 19.19005 2311.74556 DYNA INTERN> 666.05923 927.22265 0.00000 369.71442 283.12615 DYNA EXTERN> -1887.47079 -3731.91653 0.00000 -2514.40620 0.00000 DYNA PRESS> 0.00000 -1541.16371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259200 UPDECI: Nonbond update at step 1259220 UPDECI: Nonbond update at step 1259240 UPDECI: Nonbond update at step 1259260 UPDECI: Nonbond update at step 1259280 DYNA> 1259300 2518.60000 -3831.73715 1991.47023 -5823.20737 291.87517 DYNA PROP> 22.08980 -3814.08791 2054.26515 17.64924 2287.94784 DYNA INTERN> 694.82344 956.12364 0.00000 363.11197 300.60973 DYNA EXTERN> -1892.55970 -3716.84073 0.00000 -2528.47572 0.00000 DYNA PRESS> 0.00000 -1525.29856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259300 UPDECI: Nonbond update at step 1259320 UPDECI: Nonbond update at step 1259340 UPDECI: Nonbond update at step 1259360 UPDECI: Nonbond update at step 1259380 DYNA> 1259400 2518.80000 -3833.99088 2028.05819 -5862.04907 297.23760 DYNA PROP> 21.75682 -3813.66152 2088.57562 20.32936 884.87704 DYNA INTERN> 681.60241 914.25174 0.00000 376.93936 288.21193 DYNA EXTERN> -1849.51130 -3752.77751 0.00000 -2520.76571 0.00000 DYNA PRESS> 0.00000 -589.91803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1259400 2518.80000 -3833.99088 2028.05819 -5862.04907 297.23760 DYNA PROP> 21.75682 -3810.71895 2088.57562 23.27193 884.87704 DYNA INTERN> 681.60241 914.25174 0.00000 376.93936 288.21193 DYNA EXTERN> -1849.51130 -3752.77751 0.00000 -2520.76571 0.00000 DYNA PRESS> 0.00000 -589.91803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259400 UPDECI: Nonbond update at step 1259420 UPDECI: Nonbond update at step 1259440 UPDECI: Nonbond update at step 1259460 UPDECI: Nonbond update at step 1259480 DYNA> 1259500 2519.00000 -3834.55039 2036.50296 -5871.05335 298.47529 DYNA PROP> 21.73358 -3813.47941 2096.53858 21.07098 2897.20403 DYNA INTERN> 698.21961 902.05259 0.00000 371.98003 312.28800 DYNA EXTERN> -1878.96143 -3754.88591 0.00000 -2521.74624 0.00000 DYNA PRESS> 0.00000 -1931.46936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259500 UPDECI: Nonbond update at step 1259520 UPDECI: Nonbond update at step 1259540 UPDECI: Nonbond update at step 1259560 UPDECI: Nonbond update at step 1259580 DYNA> 1259600 2519.20000 -3835.01469 2009.27171 -5844.28641 294.48421 DYNA PROP> 21.57644 -3813.97664 2069.16134 21.03805 1963.31890 DYNA INTERN> 661.04430 944.70012 0.00000 379.45509 304.59234 DYNA EXTERN> -1895.21007 -3713.31051 0.00000 -2525.55767 0.00000 DYNA PRESS> 0.00000 -1308.87926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1259600 2519.20000 -3835.01469 2009.27171 -5844.28641 294.48421 DYNA PROP> 21.57644 -3815.76920 2069.16134 19.24549 1963.31890 DYNA INTERN> 661.04430 944.70012 0.00000 379.45509 304.59234 DYNA EXTERN> -1895.21007 -3713.31051 0.00000 -2525.55767 0.00000 DYNA PRESS> 0.00000 -1308.87926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259600 UPDECI: Nonbond update at step 1259620 UPDECI: Nonbond update at step 1259640 UPDECI: Nonbond update at step 1259660 UPDECI: Nonbond update at step 1259680 DYNA> 1259700 2519.40000 -3833.66204 2000.01523 -5833.67727 293.12755 DYNA PROP> 21.75509 -3814.69442 2061.50027 18.96762 1754.17802 DYNA INTERN> 674.79731 920.58603 0.00000 371.58848 308.55700 DYNA EXTERN> -1825.41716 -3748.73387 0.00000 -2535.05507 0.00000 DYNA PRESS> 0.00000 -1169.45201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259700 UPDECI: Nonbond update at step 1259720 UPDECI: Nonbond update at step 1259740 UPDECI: Nonbond update at step 1259760 UPDECI: Nonbond update at step 1259780 DYNA> 1259800 2519.60000 -3832.95735 1989.60076 -5822.55811 291.60118 DYNA PROP> 22.03286 -3814.84138 2052.47404 18.11597 3106.52493 DYNA INTERN> 696.55150 919.83494 0.00000 353.10742 313.14652 DYNA EXTERN> -1847.29395 -3698.90883 0.00000 -2558.99571 0.00000 DYNA PRESS> 0.00000 -2071.01662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1259800 2519.60000 -3832.95735 1989.60076 -5822.55811 291.60118 DYNA PROP> 22.03286 -3805.74810 2052.47404 27.20925 3106.52493 DYNA INTERN> 696.55150 919.83494 0.00000 353.10742 313.14652 DYNA EXTERN> -1847.29395 -3698.90883 0.00000 -2558.99571 0.00000 DYNA PRESS> 0.00000 -2071.01662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259800 UPDECI: Nonbond update at step 1259820 UPDECI: Nonbond update at step 1259840 UPDECI: Nonbond update at step 1259860 UPDECI: Nonbond update at step 1259880 DYNA> 1259900 2519.80000 -3833.27493 2017.72179 -5850.99672 295.72267 DYNA PROP> 21.82923 -3814.28434 2079.11199 18.99060 1846.46939 DYNA INTERN> 697.06231 899.80783 0.00000 360.34259 311.61550 DYNA EXTERN> -1841.55998 -3735.22543 0.00000 -2543.03954 0.00000 DYNA PRESS> 0.00000 -1230.97959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1259900 UPDECI: Nonbond update at step 1259920 UPDECI: Nonbond update at step 1259940 UPDECI: Nonbond update at step 1259960 UPDECI: Nonbond update at step 1259980 DYNA> 1260000 2520.00000 -3833.92143 1984.77540 -5818.69683 290.89396 DYNA PROP> 21.75398 -3814.27810 2045.70986 19.64333 2248.42534 DYNA INTERN> 699.87091 926.67446 0.00000 388.83857 307.40600 DYNA EXTERN> -1845.62734 -3759.73105 0.00000 -2536.12838 0.00000 DYNA PRESS> 0.00000 -1498.95023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2520.00000 -3828.18417 2028.32128 -5856.50545 297.27616 AVER PROP> 21.62233 -3808.04806 2088.72285 20.13611 2124.14484 AVER INTERN> 683.24437 924.82754 0.00000 369.07089 296.91805 AVER EXTERN> -1866.80882 -3737.24815 0.00000 -2526.50932 0.00000 AVER PRESS> 0.00000 -1416.09656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2520.00000 12.33032 28.95203 24.88509 4.24329 FLUC PROP> 0.20832 12.21291 28.35000 1.10576 716.74886 FLUC INTERN> 17.05929 20.68770 0.00000 10.14372 12.06263 FLUC EXTERN> 21.20493 25.29472 0.00000 19.23477 0.00000 FLUC PRESS> 0.00000 477.83257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.99343173E-02 -2.99343173E-02 E AT STEP 0 : -3793.0659 -3793.0659 CORR. COEFFICIENT : -0.70755341 -0.70755341 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1260000 2520.00000 -3833.92143 1984.77540 -5818.69683 290.89396 DYNA PROP> 21.75398 -3815.08711 2045.70986 18.83432 2248.42534 DYNA INTERN> 699.87091 926.67446 0.00000 388.83857 307.40600 DYNA EXTERN> -1845.62734 -3759.73105 0.00000 -2536.12838 0.00000 DYNA PRESS> 0.00000 -1498.95023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260000 UPDECI: Nonbond update at step 1260020 UPDECI: Nonbond update at step 1260040 UPDECI: Nonbond update at step 1260060 UPDECI: Nonbond update at step 1260080 DYNA> 1260100 2520.20000 -3832.96498 2014.42212 -5847.38711 295.23906 DYNA PROP> 21.84005 -3813.69310 2075.67103 19.27188 1113.52296 DYNA INTERN> 692.37953 894.21197 0.00000 382.19548 291.12182 DYNA EXTERN> -1836.96280 -3743.49600 0.00000 -2526.83710 0.00000 DYNA PRESS> 0.00000 -742.34864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260100 UPDECI: Nonbond update at step 1260120 UPDECI: Nonbond update at step 1260140 UPDECI: Nonbond update at step 1260160 UPDECI: Nonbond update at step 1260180 DYNA> 1260200 2520.40000 -3835.18281 2034.06851 -5869.25132 298.11849 DYNA PROP> 21.30377 -3812.93898 2093.05849 22.24383 200.42893 DYNA INTERN> 667.89658 932.73546 0.00000 363.41396 282.91300 DYNA EXTERN> -1866.42585 -3744.12326 0.00000 -2505.66120 0.00000 DYNA PRESS> 0.00000 -133.61929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1260200 2520.40000 -3835.18281 2034.06851 -5869.25132 298.11849 DYNA PROP> 21.30377 -3817.17447 2093.05849 18.00834 200.42893 DYNA INTERN> 667.89658 932.73546 0.00000 363.41396 282.91300 DYNA EXTERN> -1866.42585 -3744.12326 0.00000 -2505.66120 0.00000 DYNA PRESS> 0.00000 -133.61929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260200 UPDECI: Nonbond update at step 1260220 UPDECI: Nonbond update at step 1260240 UPDECI: Nonbond update at step 1260260 UPDECI: Nonbond update at step 1260280 DYNA> 1260300 2520.60000 -3832.23094 2006.94705 -5839.17799 294.14350 DYNA PROP> 22.04032 -3813.81273 2069.55448 18.41821 1613.51402 DYNA INTERN> 698.75698 943.05252 0.00000 371.78203 302.04159 DYNA EXTERN> -1855.32597 -3769.52480 0.00000 -2529.96036 0.00000 DYNA PRESS> 0.00000 -1075.67602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260300 UPDECI: Nonbond update at step 1260320 UPDECI: Nonbond update at step 1260340 UPDECI: Nonbond update at step 1260360 UPDECI: Nonbond update at step 1260380 DYNA> 1260400 2520.80000 -3834.35896 2020.98850 -5855.34746 296.20145 DYNA PROP> 21.66657 -3813.88252 2081.66136 20.47644 1677.31272 DYNA INTERN> 668.82382 931.06697 0.00000 386.48117 311.74619 DYNA EXTERN> -1903.43393 -3707.71789 0.00000 -2542.31378 0.00000 DYNA PRESS> 0.00000 -1118.20848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1260400 2520.80000 -3834.35896 2020.98850 -5855.34746 296.20145 DYNA PROP> 21.66657 -3810.24761 2081.66136 24.11135 1677.31272 DYNA INTERN> 668.82382 931.06697 0.00000 386.48117 311.74619 DYNA EXTERN> -1903.43393 -3707.71789 0.00000 -2542.31378 0.00000 DYNA PRESS> 0.00000 -1118.20848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260400 UPDECI: Nonbond update at step 1260420 UPDECI: Nonbond update at step 1260440 UPDECI: Nonbond update at step 1260460 UPDECI: Nonbond update at step 1260480 DYNA> 1260500 2521.00000 -3835.21304 2046.49250 -5881.70554 299.93938 DYNA PROP> 21.63329 -3814.18444 2107.02101 21.02861 2588.59155 DYNA INTERN> 668.42285 911.07349 0.00000 377.13539 320.35495 DYNA EXTERN> -1885.53400 -3730.84918 0.00000 -2542.30904 0.00000 DYNA PRESS> 0.00000 -1725.72770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260500 UPDECI: Nonbond update at step 1260520 UPDECI: Nonbond update at step 1260540 UPDECI: Nonbond update at step 1260560 UPDECI: Nonbond update at step 1260580 DYNA> 1260600 2521.20000 -3834.27202 2025.20632 -5859.47834 296.81962 DYNA PROP> 21.85802 -3813.92499 2085.98576 20.34703 3106.03395 DYNA INTERN> 725.28484 873.08410 0.00000 385.67546 304.50834 DYNA EXTERN> -1866.57194 -3749.65223 0.00000 -2531.80691 0.00000 DYNA PRESS> 0.00000 -2070.68930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1260600 2521.20000 -3834.27202 2025.20632 -5859.47834 296.81962 DYNA PROP> 21.85802 -3821.49965 2085.98576 12.77237 3106.03395 DYNA INTERN> 725.28484 873.08410 0.00000 385.67546 304.50834 DYNA EXTERN> -1866.57194 -3749.65223 0.00000 -2531.80691 0.00000 DYNA PRESS> 0.00000 -2070.68930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260600 UPDECI: Nonbond update at step 1260620 UPDECI: Nonbond update at step 1260640 UPDECI: Nonbond update at step 1260660 UPDECI: Nonbond update at step 1260680 DYNA> 1260700 2521.40000 -3834.04388 2003.19013 -5837.23401 293.59287 DYNA PROP> 21.97308 -3814.38516 2065.02321 19.65872 2424.43450 DYNA INTERN> 697.11244 952.65258 0.00000 387.97251 287.15337 DYNA EXTERN> -1864.51420 -3757.89544 0.00000 -2539.71528 0.00000 DYNA PRESS> 0.00000 -1616.28967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260700 UPDECI: Nonbond update at step 1260720 UPDECI: Nonbond update at step 1260740 UPDECI: Nonbond update at step 1260760 UPDECI: Nonbond update at step 1260780 DYNA> 1260800 2521.60000 -3834.90652 2026.25789 -5861.16442 296.97375 DYNA PROP> 21.87437 -3815.29385 2088.17253 19.61267 1592.03066 DYNA INTERN> 679.92771 931.48010 0.00000 370.29800 290.21924 DYNA EXTERN> -1836.04378 -3749.55417 0.00000 -2547.49152 0.00000 DYNA PRESS> 0.00000 -1061.35378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1260800 2521.60000 -3834.90652 2026.25789 -5861.16442 296.97375 DYNA PROP> 21.87437 -3814.75703 2088.17253 20.14949 1592.03066 DYNA INTERN> 679.92771 931.48010 0.00000 370.29800 290.21924 DYNA EXTERN> -1836.04378 -3749.55417 0.00000 -2547.49152 0.00000 DYNA PRESS> 0.00000 -1061.35378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260800 UPDECI: Nonbond update at step 1260820 UPDECI: Nonbond update at step 1260840 UPDECI: Nonbond update at step 1260860 UPDECI: Nonbond update at step 1260880 DYNA> 1260900 2521.80000 -3836.27029 2009.84736 -5846.11765 294.56857 DYNA PROP> 21.73991 -3815.64560 2070.55171 20.62469 2239.99628 DYNA INTERN> 687.87253 904.16015 0.00000 367.86613 314.99161 DYNA EXTERN> -1833.34488 -3726.39833 0.00000 -2561.26486 0.00000 DYNA PRESS> 0.00000 -1493.33085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1260900 UPDECI: Nonbond update at step 1260920 UPDECI: Nonbond update at step 1260940 UPDECI: Nonbond update at step 1260960 UPDECI: Nonbond update at step 1260980 DYNA> 1261000 2522.00000 -3835.15718 2039.81417 -5874.97135 298.96059 DYNA PROP> 21.74260 -3815.25152 2100.93514 19.90566 2729.30067 DYNA INTERN> 692.06558 952.21703 0.00000 360.62877 275.05698 DYNA EXTERN> -1863.22301 -3725.96092 0.00000 -2565.75578 0.00000 DYNA PRESS> 0.00000 -1819.53378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2522.00000 -3834.46856 2025.04214 -5859.51069 296.79556 AVER PROP> 21.75117 -3814.14361 2086.01459 20.32494 2067.42942 AVER INTERN> 687.23376 922.85445 0.00000 371.49235 297.89089 AVER EXTERN> -1854.97204 -3746.43316 0.00000 -2537.57694 0.00000 AVER PRESS> 0.00000 -1378.28628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2522.00000 1.35955 25.66423 26.15062 3.76142 FLUC PROP> 0.22585 0.76472 25.02051 1.21173 771.43737 FLUC INTERN> 18.08673 19.76650 0.00000 12.99496 12.29790 FLUC EXTERN> 19.33039 20.03038 0.00000 15.21692 0.00000 FLUC PRESS> 0.00000 514.29158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.10154891E-03 -2.10154891E-03 E AT STEP 0 : -3813.0918 -3813.0918 CORR. COEFFICIENT : -0.79331886 -0.79331886 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1261000 2522.00000 -3835.15718 2039.81417 -5874.97135 298.96059 DYNA PROP> 21.74260 -3814.93412 2100.93514 20.22307 2729.30067 DYNA INTERN> 692.06558 952.21703 0.00000 360.62877 275.05698 DYNA EXTERN> -1863.22301 -3725.96092 0.00000 -2565.75578 0.00000 DYNA PRESS> 0.00000 -1819.53378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261000 UPDECI: Nonbond update at step 1261020 UPDECI: Nonbond update at step 1261040 UPDECI: Nonbond update at step 1261060 UPDECI: Nonbond update at step 1261080 DYNA> 1261100 2522.20000 -3835.14713 2001.65089 -5836.79802 293.36728 DYNA PROP> 21.70949 -3814.36684 2062.01423 20.78029 1951.31073 DYNA INTERN> 693.05128 917.92134 0.00000 354.06676 287.45697 DYNA EXTERN> -1822.09043 -3712.70383 0.00000 -2554.50010 0.00000 DYNA PRESS> 0.00000 -1300.87382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261100 UPDECI: Nonbond update at step 1261120 UPDECI: Nonbond update at step 1261140 UPDECI: Nonbond update at step 1261160 UPDECI: Nonbond update at step 1261180 DYNA> 1261200 2522.40000 -3835.42058 2033.18194 -5868.60251 297.98855 DYNA PROP> 21.55679 -3813.13150 2092.29410 22.28907 1932.99996 DYNA INTERN> 682.12514 926.83869 0.00000 362.45728 284.00516 DYNA EXTERN> -1817.18475 -3762.51512 0.00000 -2544.32891 0.00000 DYNA PRESS> 0.00000 -1288.66664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1261200 2522.40000 -3835.42058 2033.18194 -5868.60251 297.98855 DYNA PROP> 21.55679 -3816.19133 2092.29410 19.22925 1932.99996 DYNA INTERN> 682.12514 926.83869 0.00000 362.45728 284.00516 DYNA EXTERN> -1817.18475 -3762.51512 0.00000 -2544.32891 0.00000 DYNA PRESS> 0.00000 -1288.66664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261200 UPDECI: Nonbond update at step 1261220 UPDECI: Nonbond update at step 1261240 UPDECI: Nonbond update at step 1261260 UPDECI: Nonbond update at step 1261280 DYNA> 1261300 2522.60000 -3831.61896 1998.53694 -5830.15590 292.91089 DYNA PROP> 22.03890 -3812.57835 2060.63787 19.04061 2182.05500 DYNA INTERN> 720.84828 922.49349 0.00000 369.46802 293.92596 DYNA EXTERN> -1857.46154 -3748.44589 0.00000 -2530.98422 0.00000 DYNA PRESS> 0.00000 -1454.70334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261300 UPDECI: Nonbond update at step 1261320 UPDECI: Nonbond update at step 1261340 UPDECI: Nonbond update at step 1261360 UPDECI: Nonbond update at step 1261380 DYNA> 1261400 2522.80000 -3832.19713 2010.97071 -5843.16784 294.73322 DYNA PROP> 21.69976 -3812.02814 2071.75169 20.16899 1154.75260 DYNA INTERN> 654.85737 934.96800 0.00000 370.89475 312.27593 DYNA EXTERN> -1847.90470 -3745.29419 0.00000 -2522.96500 0.00000 DYNA PRESS> 0.00000 -769.83507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1261400 2522.80000 -3832.19713 2010.97071 -5843.16784 294.73322 DYNA PROP> 21.69976 -3810.41673 2071.75169 21.78040 1154.75260 DYNA INTERN> 654.85737 934.96800 0.00000 370.89475 312.27593 DYNA EXTERN> -1847.90470 -3745.29419 0.00000 -2522.96500 0.00000 DYNA PRESS> 0.00000 -769.83507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261400 UPDECI: Nonbond update at step 1261420 UPDECI: Nonbond update at step 1261440 UPDECI: Nonbond update at step 1261460 UPDECI: Nonbond update at step 1261480 DYNA> 1261500 2523.00000 -3835.07780 2079.79933 -5914.87713 304.82092 DYNA PROP> 21.02925 -3812.71386 2137.78517 22.36394 4098.51712 DYNA INTERN> 658.43297 929.05550 0.00000 377.14734 282.04353 DYNA EXTERN> -1888.80113 -3747.73591 0.00000 -2525.01943 0.00000 DYNA PRESS> 0.00000 -2732.34475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261500 UPDECI: Nonbond update at step 1261520 UPDECI: Nonbond update at step 1261540 UPDECI: Nonbond update at step 1261560 UPDECI: Nonbond update at step 1261580 DYNA> 1261600 2523.20000 -3829.99020 2004.15989 -5834.15009 293.73500 DYNA PROP> 21.64056 -3811.05809 2065.12647 18.93210 1812.07784 DYNA INTERN> 691.36937 933.54920 0.00000 375.13572 304.61760 DYNA EXTERN> -1866.85330 -3755.78791 0.00000 -2516.18076 0.00000 DYNA PRESS> 0.00000 -1208.05189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1261600 2523.20000 -3829.99020 2004.15989 -5834.15009 293.73500 DYNA PROP> 21.64056 -3808.05893 2065.12647 21.93126 1812.07784 DYNA INTERN> 691.36937 933.54920 0.00000 375.13572 304.61760 DYNA EXTERN> -1866.85330 -3755.78791 0.00000 -2516.18076 0.00000 DYNA PRESS> 0.00000 -1208.05189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261600 UPDECI: Nonbond update at step 1261620 UPDECI: Nonbond update at step 1261640 UPDECI: Nonbond update at step 1261660 UPDECI: Nonbond update at step 1261680 DYNA> 1261700 2523.40000 -3830.13952 2032.44317 -5862.58270 297.88028 DYNA PROP> 21.55315 -3810.77056 2092.78944 19.36896 1611.39133 DYNA INTERN> 680.95020 917.21818 0.00000 345.94115 315.54817 DYNA EXTERN> -1868.36806 -3742.21848 0.00000 -2511.65384 0.00000 DYNA PRESS> 0.00000 -1074.26089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261700 UPDECI: Nonbond update at step 1261720 UPDECI: Nonbond update at step 1261740 UPDECI: Nonbond update at step 1261760 UPDECI: Nonbond update at step 1261780 DYNA> 1261800 2523.60000 -3830.92508 2031.91420 -5862.83928 297.80275 DYNA PROP> 21.36402 -3809.80817 2091.00158 21.11691 2349.98601 DYNA INTERN> 672.45733 904.56915 0.00000 382.96643 304.27742 DYNA EXTERN> -1873.49561 -3739.39607 0.00000 -2514.21793 0.00000 DYNA PRESS> 0.00000 -1566.65734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1261800 2523.60000 -3830.92508 2031.91420 -5862.83928 297.80275 DYNA PROP> 21.36402 -3809.56436 2091.00158 21.36072 2349.98601 DYNA INTERN> 672.45733 904.56915 0.00000 382.96643 304.27742 DYNA EXTERN> -1873.49561 -3739.39607 0.00000 -2514.21793 0.00000 DYNA PRESS> 0.00000 -1566.65734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261800 UPDECI: Nonbond update at step 1261820 UPDECI: Nonbond update at step 1261840 UPDECI: Nonbond update at step 1261860 UPDECI: Nonbond update at step 1261880 DYNA> 1261900 2523.80000 -3830.58575 2039.88306 -5870.46882 298.97069 DYNA PROP> 21.47545 -3810.47330 2099.51834 20.11245 2419.77980 DYNA INTERN> 665.86271 945.29019 0.00000 384.98605 304.04861 DYNA EXTERN> -1893.60125 -3756.59496 0.00000 -2520.46016 0.00000 DYNA PRESS> 0.00000 -1613.18653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1261900 UPDECI: Nonbond update at step 1261920 UPDECI: Nonbond update at step 1261940 UPDECI: Nonbond update at step 1261960 UPDECI: Nonbond update at step 1261980 DYNA> 1262000 2524.00000 -3829.32461 2026.67928 -5856.00389 297.03550 DYNA PROP> 21.84906 -3810.88610 2087.60625 18.43851 1248.13842 DYNA INTERN> 691.42069 919.88803 0.00000 376.57408 321.74359 DYNA EXTERN> -1891.05829 -3749.60825 0.00000 -2524.96373 0.00000 DYNA PRESS> 0.00000 -832.09228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2524.00000 -3832.00321 2024.11675 -5856.11996 296.65993 AVER PROP> 21.61100 -3811.90977 2084.40284 20.09344 2082.73464 AVER INTERN> 680.66301 929.37154 0.00000 367.68024 299.31517 AVER EXTERN> -1862.59358 -3742.73190 0.00000 -2527.82443 0.00000 AVER PRESS> 0.00000 -1388.48976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2524.00000 2.04156 25.99864 26.24788 3.81043 FLUC PROP> 0.26337 1.56349 25.20292 1.27760 689.82503 FLUC INTERN> 20.06870 21.64886 0.00000 11.53251 13.79801 FLUC EXTERN> 27.93372 17.03294 0.00000 15.26388 0.00000 FLUC PRESS> 0.00000 459.88335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.09400858E-03 5.09400858E-03 E AT STEP 0 : -3814.4593 -3814.4593 CORR. COEFFICIENT : 0.94053476 0.94053476 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1262000 2524.00000 -3829.32461 2026.67928 -5856.00389 297.03550 DYNA PROP> 21.84906 -3809.29221 2087.60625 20.03240 1248.13842 DYNA INTERN> 691.42069 919.88803 0.00000 376.57408 321.74359 DYNA EXTERN> -1891.05829 -3749.60825 0.00000 -2524.96373 0.00000 DYNA PRESS> 0.00000 -832.09228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262000 UPDECI: Nonbond update at step 1262020 UPDECI: Nonbond update at step 1262040 UPDECI: Nonbond update at step 1262060 UPDECI: Nonbond update at step 1262080 DYNA> 1262100 2524.20000 -3831.63186 2005.86087 -5837.49273 293.98430 DYNA PROP> 21.33418 -3811.10187 2064.79916 20.52999 1637.14308 DYNA INTERN> 665.24382 937.83933 0.00000 375.65117 313.36290 DYNA EXTERN> -1857.17356 -3740.68945 0.00000 -2531.72694 0.00000 DYNA PRESS> 0.00000 -1091.42872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262100 UPDECI: Nonbond update at step 1262120 UPDECI: Nonbond update at step 1262140 UPDECI: Nonbond update at step 1262160 UPDECI: Nonbond update at step 1262180 DYNA> 1262200 2524.40000 -3831.32004 2036.97763 -5868.29767 298.54486 DYNA PROP> 21.52842 -3810.91568 2096.24784 20.40435 2069.79962 DYNA INTERN> 660.57001 945.95321 0.00000 371.14437 312.99187 DYNA EXTERN> -1881.51909 -3739.96897 0.00000 -2537.46906 0.00000 DYNA PRESS> 0.00000 -1379.86641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1262200 2524.40000 -3831.32004 2036.97763 -5868.29767 298.54486 DYNA PROP> 21.52842 -3816.75345 2096.24784 14.56658 2069.79962 DYNA INTERN> 660.57001 945.95321 0.00000 371.14437 312.99187 DYNA EXTERN> -1881.51909 -3739.96897 0.00000 -2537.46906 0.00000 DYNA PRESS> 0.00000 -1379.86641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262200 UPDECI: Nonbond update at step 1262220 UPDECI: Nonbond update at step 1262240 UPDECI: Nonbond update at step 1262260 UPDECI: Nonbond update at step 1262280 DYNA> 1262300 2524.60000 -3831.04650 2016.95595 -5848.00246 295.61043 DYNA PROP> 21.38488 -3810.43512 2076.55044 20.61138 2416.48355 DYNA INTERN> 675.67684 930.51312 0.00000 359.93764 308.64823 DYNA EXTERN> -1883.32602 -3706.67703 0.00000 -2532.77525 0.00000 DYNA PRESS> 0.00000 -1610.98903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262300 UPDECI: Nonbond update at step 1262320 UPDECI: Nonbond update at step 1262340 UPDECI: Nonbond update at step 1262360 UPDECI: Nonbond update at step 1262380 DYNA> 1262400 2524.80000 -3828.97662 2005.59035 -5834.56696 293.94465 DYNA PROP> 21.74979 -3810.23432 2066.63498 18.74229 1346.66288 DYNA INTERN> 662.96253 940.99994 0.00000 369.55525 320.89155 DYNA EXTERN> -1886.45275 -3726.65660 0.00000 -2515.86688 0.00000 DYNA PRESS> 0.00000 -897.77525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1262400 2524.80000 -3828.97662 2005.59035 -5834.56696 293.94465 DYNA PROP> 21.74979 -3800.33470 2066.63498 28.64192 1346.66288 DYNA INTERN> 662.96253 940.99994 0.00000 369.55525 320.89155 DYNA EXTERN> -1886.45275 -3726.65660 0.00000 -2515.86688 0.00000 DYNA PRESS> 0.00000 -897.77525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262400 UPDECI: Nonbond update at step 1262420 UPDECI: Nonbond update at step 1262440 UPDECI: Nonbond update at step 1262460 UPDECI: Nonbond update at step 1262480 DYNA> 1262500 2525.00000 -3830.56662 2044.56173 -5875.12835 299.65640 DYNA PROP> 21.51684 -3809.48256 2104.03770 21.08406 3571.11272 DYNA INTERN> 690.21433 893.40971 0.00000 375.82023 314.97146 DYNA EXTERN> -1910.59118 -3735.52344 0.00000 -2503.42946 0.00000 DYNA PRESS> 0.00000 -2380.74181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262500 UPDECI: Nonbond update at step 1262520 UPDECI: Nonbond update at step 1262540 UPDECI: Nonbond update at step 1262560 UPDECI: Nonbond update at step 1262580 DYNA> 1262600 2525.20000 -3829.48507 2035.98449 -5865.46956 298.39930 DYNA PROP> 21.38897 -3808.70638 2095.46544 20.77869 1734.25794 DYNA INTERN> 664.39624 931.22369 0.00000 359.23242 311.03111 DYNA EXTERN> -1926.78624 -3711.04953 0.00000 -2493.51726 0.00000 DYNA PRESS> 0.00000 -1156.17196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1262600 2525.20000 -3829.48507 2035.98449 -5865.46956 298.39930 DYNA PROP> 21.38897 -3811.34510 2095.46544 18.13997 1734.25794 DYNA INTERN> 664.39624 931.22369 0.00000 359.23242 311.03111 DYNA EXTERN> -1926.78624 -3711.04953 0.00000 -2493.51726 0.00000 DYNA PRESS> 0.00000 -1156.17196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262600 UPDECI: Nonbond update at step 1262620 UPDECI: Nonbond update at step 1262640 UPDECI: Nonbond update at step 1262660 UPDECI: Nonbond update at step 1262680 DYNA> 1262700 2525.40000 -3831.13372 2032.98625 -5864.11998 297.95987 DYNA PROP> 21.33107 -3809.45682 2091.75737 21.67690 1661.36499 DYNA INTERN> 666.62085 950.55163 0.00000 355.77853 310.49969 DYNA EXTERN> -1908.83290 -3727.56240 0.00000 -2511.17537 0.00000 DYNA PRESS> 0.00000 -1107.57666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262700 UPDECI: Nonbond update at step 1262720 UPDECI: Nonbond update at step 1262740 UPDECI: Nonbond update at step 1262760 UPDECI: Nonbond update at step 1262780 DYNA> 1262800 2525.60000 -3831.37253 2062.73042 -5894.10295 302.31926 DYNA PROP> 21.23461 -3809.46125 2121.10728 21.91128 2849.57338 DYNA INTERN> 663.83431 922.91251 0.00000 378.83268 322.55731 DYNA EXTERN> -1906.22526 -3763.41282 0.00000 -2512.60168 0.00000 DYNA PRESS> 0.00000 -1899.71558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1262800 2525.60000 -3831.37253 2062.73042 -5894.10295 302.31926 DYNA PROP> 21.23461 -3805.74388 2121.10728 25.62866 2849.57338 DYNA INTERN> 663.83431 922.91251 0.00000 378.83268 322.55731 DYNA EXTERN> -1906.22526 -3763.41282 0.00000 -2512.60168 0.00000 DYNA PRESS> 0.00000 -1899.71558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262800 UPDECI: Nonbond update at step 1262820 UPDECI: Nonbond update at step 1262840 UPDECI: Nonbond update at step 1262860 UPDECI: Nonbond update at step 1262880 DYNA> 1262900 2525.80000 -3830.18514 2047.01025 -5877.19538 300.01527 DYNA PROP> 21.41498 -3809.66610 2106.70030 20.51904 2566.12496 DYNA INTERN> 657.49369 967.36122 0.00000 357.89572 326.99527 DYNA EXTERN> -1924.93883 -3746.08989 0.00000 -2515.91257 0.00000 DYNA PRESS> 0.00000 -1710.74997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1262900 UPDECI: Nonbond update at step 1262920 UPDECI: Nonbond update at step 1262940 UPDECI: Nonbond update at step 1262960 UPDECI: Nonbond update at step 1262980 DYNA> 1263000 2526.00000 -3831.60326 2023.51487 -5855.11813 296.57172 DYNA PROP> 21.07452 -3809.91072 2081.29338 21.69254 2393.99550 DYNA INTERN> 672.14992 938.19966 0.00000 371.29030 306.81436 DYNA EXTERN> -1878.94343 -3745.82870 0.00000 -2518.80024 0.00000 DYNA PRESS> 0.00000 -1595.99700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2526.00000 -3830.08391 2029.52676 -5859.61068 297.45284 AVER PROP> 21.55618 -3810.08528 2089.51761 19.99863 2020.49723 AVER INTERN> 676.32567 932.26903 0.00000 371.28287 307.66176 AVER EXTERN> -1891.49890 -3738.62428 0.00000 -2517.02681 0.00000 AVER PRESS> 0.00000 -1346.99815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2526.00000 1.33639 25.77753 26.44358 3.77802 FLUC PROP> 0.24336 0.70489 25.09864 1.28463 757.73372 FLUC INTERN> 18.14480 19.94761 0.00000 10.98345 11.72390 FLUC EXTERN> 21.16248 19.98261 0.00000 13.06310 0.00000 FLUC PRESS> 0.00000 505.15581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73544587E-03 1.73544587E-03 E AT STEP 0 : -3810.9539 -3810.9539 CORR. COEFFICIENT : 0.71071699 0.71071699 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1263000 2526.00000 -3831.60326 2023.51487 -5855.11813 296.57172 DYNA PROP> 21.07452 -3812.99987 2081.29338 18.60339 2393.99550 DYNA INTERN> 672.14992 938.19966 0.00000 371.29030 306.81436 DYNA EXTERN> -1878.94343 -3745.82870 0.00000 -2518.80024 0.00000 DYNA PRESS> 0.00000 -1595.99700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263000 UPDECI: Nonbond update at step 1263020 UPDECI: Nonbond update at step 1263040 UPDECI: Nonbond update at step 1263060 UPDECI: Nonbond update at step 1263080 DYNA> 1263100 2526.20000 -3828.23065 2004.86199 -5833.09265 293.83791 DYNA PROP> 21.95574 -3810.14062 2066.26885 18.09003 1802.97623 DYNA INTERN> 691.65138 912.76736 0.00000 368.35150 297.55564 DYNA EXTERN> -1837.78556 -3750.39755 0.00000 -2515.23541 0.00000 DYNA PRESS> 0.00000 -1201.98415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263100 UPDECI: Nonbond update at step 1263120 UPDECI: Nonbond update at step 1263140 UPDECI: Nonbond update at step 1263160 UPDECI: Nonbond update at step 1263180 DYNA> 1263200 2526.40000 -3829.99480 1994.80950 -5824.80430 292.36458 DYNA PROP> 21.52352 -3810.51231 2054.60277 19.48250 2639.91341 DYNA INTERN> 686.61934 934.43134 0.00000 384.51781 326.59506 DYNA EXTERN> -1877.34748 -3749.93903 0.00000 -2529.68134 0.00000 DYNA PRESS> 0.00000 -1759.94228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1263200 2526.40000 -3829.99480 1994.80950 -5824.80430 292.36458 DYNA PROP> 21.52352 -3806.40294 2054.60277 23.59186 2639.91341 DYNA INTERN> 686.61934 934.43134 0.00000 384.51781 326.59506 DYNA EXTERN> -1877.34748 -3749.93903 0.00000 -2529.68134 0.00000 DYNA PRESS> 0.00000 -1759.94228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263200 UPDECI: Nonbond update at step 1263220 UPDECI: Nonbond update at step 1263240 UPDECI: Nonbond update at step 1263260 UPDECI: Nonbond update at step 1263280 DYNA> 1263300 2526.60000 -3829.96878 2002.30654 -5832.27532 293.46337 DYNA PROP> 21.54049 -3810.41470 2061.92493 19.55408 1224.63155 DYNA INTERN> 678.08842 936.17152 0.00000 364.35975 314.35040 DYNA EXTERN> -1833.08422 -3760.51877 0.00000 -2531.64242 0.00000 DYNA PRESS> 0.00000 -816.42103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263300 UPDECI: Nonbond update at step 1263320 UPDECI: Nonbond update at step 1263340 UPDECI: Nonbond update at step 1263360 UPDECI: Nonbond update at step 1263380 DYNA> 1263400 2526.80000 -3829.44414 1999.29285 -5828.73699 293.02168 DYNA PROP> 21.73446 -3810.94244 2059.95531 18.50170 3965.44194 DYNA INTERN> 730.33514 915.70093 0.00000 353.89215 311.18378 DYNA EXTERN> -1872.20470 -3717.91273 0.00000 -2549.73156 0.00000 DYNA PRESS> 0.00000 -2643.62796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1263400 2526.80000 -3829.44414 1999.29285 -5828.73699 293.02168 DYNA PROP> 21.73446 -3812.61384 2059.95531 16.83030 3965.44194 DYNA INTERN> 730.33514 915.70093 0.00000 353.89215 311.18378 DYNA EXTERN> -1872.20470 -3717.91273 0.00000 -2549.73156 0.00000 DYNA PRESS> 0.00000 -2643.62796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263400 UPDECI: Nonbond update at step 1263420 UPDECI: Nonbond update at step 1263440 UPDECI: Nonbond update at step 1263460 UPDECI: Nonbond update at step 1263480 DYNA> 1263500 2527.00000 -3830.59128 2033.90778 -5864.49906 298.09493 DYNA PROP> 21.37907 -3810.78358 2093.22715 19.80770 1553.19625 DYNA INTERN> 671.87069 940.25225 0.00000 375.41464 295.66354 DYNA EXTERN> -1886.18625 -3723.90359 0.00000 -2537.61035 0.00000 DYNA PRESS> 0.00000 -1035.46417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263500 UPDECI: Nonbond update at step 1263520 UPDECI: Nonbond update at step 1263540 UPDECI: Nonbond update at step 1263560 UPDECI: Nonbond update at step 1263580 DYNA> 1263600 2527.20000 -3826.76851 1974.34281 -5801.11131 289.36493 DYNA PROP> 21.69532 -3809.78856 2036.49607 16.97995 3826.50279 DYNA INTERN> 713.57924 975.53744 0.00000 359.64125 311.87275 DYNA EXTERN> -1886.66821 -3756.11428 0.00000 -2518.95949 0.00000 DYNA PRESS> 0.00000 -2551.00186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1263600 2527.20000 -3826.76851 1974.34281 -5801.11131 289.36493 DYNA PROP> 21.69532 -3807.26490 2036.49607 19.50361 3826.50279 DYNA INTERN> 713.57924 975.53744 0.00000 359.64125 311.87275 DYNA EXTERN> -1886.66821 -3756.11428 0.00000 -2518.95949 0.00000 DYNA PRESS> 0.00000 -2551.00186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263600 UPDECI: Nonbond update at step 1263620 UPDECI: Nonbond update at step 1263640 UPDECI: Nonbond update at step 1263660 UPDECI: Nonbond update at step 1263680 DYNA> 1263700 2527.40000 -3829.40320 2028.32268 -5857.72588 297.27637 DYNA PROP> 21.12026 -3808.57761 2086.59858 20.82559 3154.69037 DYNA INTERN> 654.75315 938.21078 0.00000 379.85093 321.92725 DYNA EXTERN> -1892.97822 -3747.62308 0.00000 -2511.86671 0.00000 DYNA PRESS> 0.00000 -2103.12692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263700 UPDECI: Nonbond update at step 1263720 UPDECI: Nonbond update at step 1263740 UPDECI: Nonbond update at step 1263760 UPDECI: Nonbond update at step 1263780 DYNA> 1263800 2527.60000 -3827.81752 2004.00342 -5831.82094 293.71207 DYNA PROP> 21.43742 -3808.70000 2063.71266 19.11753 2422.60517 DYNA INTERN> 682.64668 946.96020 0.00000 369.83426 312.27050 DYNA EXTERN> -1883.29399 -3737.61680 0.00000 -2522.62179 0.00000 DYNA PRESS> 0.00000 -1615.07011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1263800 2527.60000 -3827.81752 2004.00342 -5831.82094 293.71207 DYNA PROP> 21.43742 -3812.31937 2063.71266 15.49815 2422.60517 DYNA INTERN> 682.64668 946.96020 0.00000 369.83426 312.27050 DYNA EXTERN> -1883.29399 -3737.61680 0.00000 -2522.62179 0.00000 DYNA PRESS> 0.00000 -1615.07011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263800 UPDECI: Nonbond update at step 1263820 UPDECI: Nonbond update at step 1263840 UPDECI: Nonbond update at step 1263860 UPDECI: Nonbond update at step 1263880 DYNA> 1263900 2527.80000 -3826.38972 2054.31871 -5880.70843 301.08641 DYNA PROP> 21.79209 -3808.30298 2115.41137 18.08674 1448.18086 DYNA INTERN> 675.35354 926.86342 0.00000 353.42417 305.72817 DYNA EXTERN> -1851.15174 -3771.97854 0.00000 -2518.94746 0.00000 DYNA PRESS> 0.00000 -965.45391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1263900 UPDECI: Nonbond update at step 1263920 UPDECI: Nonbond update at step 1263940 UPDECI: Nonbond update at step 1263960 UPDECI: Nonbond update at step 1263980 DYNA> 1264000 2528.00000 -3828.31775 2046.05006 -5874.36781 299.87454 DYNA PROP> 21.29932 -3808.24999 2105.51840 20.06776 1251.16167 DYNA INTERN> 655.66743 952.21132 0.00000 364.71492 287.21900 DYNA EXTERN> -1852.05361 -3768.77952 0.00000 -2513.34735 0.00000 DYNA PRESS> 0.00000 -834.10778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2528.00000 -3829.46242 2023.55640 -5853.01882 296.57781 AVER PROP> 21.41742 -3809.66080 2082.96320 19.80162 2164.02374 AVER INTERN> 672.63810 933.23850 0.00000 370.89726 307.24179 AVER EXTERN> -1873.64532 -3737.64958 0.00000 -2525.73955 0.00000 AVER PRESS> 0.00000 -1442.68249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2528.00000 1.45223 25.01944 25.55881 3.66692 FLUC PROP> 0.21030 1.01290 24.40143 1.12433 735.07349 FLUC INTERN> 17.80285 20.90331 0.00000 10.87200 12.11011 FLUC EXTERN> 19.44689 21.52298 0.00000 11.21671 0.00000 FLUC PRESS> 0.00000 490.04900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.83165392E-03 2.83165392E-03 E AT STEP 0 : -3811.0780 -3811.0780 CORR. COEFFICIENT : 0.80701654 0.80701654 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1264000 2528.00000 -3828.31775 2046.05006 -5874.36781 299.87454 DYNA PROP> 21.29932 -3806.13363 2105.51840 22.18412 1251.16167 DYNA INTERN> 655.66743 952.21132 0.00000 364.71492 287.21900 DYNA EXTERN> -1852.05361 -3768.77952 0.00000 -2513.34735 0.00000 DYNA PRESS> 0.00000 -834.10778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264000 UPDECI: Nonbond update at step 1264020 UPDECI: Nonbond update at step 1264040 UPDECI: Nonbond update at step 1264060 UPDECI: Nonbond update at step 1264080 DYNA> 1264100 2528.20000 -3828.11221 2041.58201 -5869.69422 299.21969 DYNA PROP> 21.25539 -3808.40760 2100.76541 19.70461 1978.51424 DYNA INTERN> 657.91582 930.78148 0.00000 361.82418 306.22807 DYNA EXTERN> -1876.95939 -3729.61684 0.00000 -2519.86755 0.00000 DYNA PRESS> 0.00000 -1319.00949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264100 UPDECI: Nonbond update at step 1264120 UPDECI: Nonbond update at step 1264140 UPDECI: Nonbond update at step 1264160 UPDECI: Nonbond update at step 1264180 DYNA> 1264200 2528.40000 -3827.99828 2040.84947 -5868.84775 299.11233 DYNA PROP> 21.37156 -3809.01491 2100.66400 18.98337 1800.58233 DYNA INTERN> 657.34694 961.89257 0.00000 364.86454 317.54286 DYNA EXTERN> -1848.54344 -3802.95182 0.00000 -2518.99939 0.00000 DYNA PRESS> 0.00000 -1200.38822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1264200 2528.40000 -3827.99828 2040.84947 -5868.84775 299.11233 DYNA PROP> 21.37156 -3804.11830 2100.66400 23.87998 1800.58233 DYNA INTERN> 657.34694 961.89257 0.00000 364.86454 317.54286 DYNA EXTERN> -1848.54344 -3802.95182 0.00000 -2518.99939 0.00000 DYNA PRESS> 0.00000 -1200.38822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264200 UPDECI: Nonbond update at step 1264220 UPDECI: Nonbond update at step 1264240 UPDECI: Nonbond update at step 1264260 UPDECI: Nonbond update at step 1264280 DYNA> 1264300 2528.60000 -3831.11985 2038.14801 -5869.26786 298.71639 DYNA PROP> 20.70849 -3808.72925 2094.83230 22.39059 1424.29218 DYNA INTERN> 623.37804 980.03966 0.00000 331.96827 309.59639 DYNA EXTERN> -1862.33397 -3734.64650 0.00000 -2517.26974 0.00000 DYNA PRESS> 0.00000 -949.52812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264300 UPDECI: Nonbond update at step 1264320 UPDECI: Nonbond update at step 1264340 UPDECI: Nonbond update at step 1264360 UPDECI: Nonbond update at step 1264380 DYNA> 1264400 2528.80000 -3828.34418 2060.05136 -5888.39554 301.92661 DYNA PROP> 21.15808 -3807.49197 2118.46151 20.85221 1242.54900 DYNA INTERN> 640.55068 979.69956 0.00000 345.59277 308.10507 DYNA EXTERN> -1897.47208 -3766.01783 0.00000 -2498.85371 0.00000 DYNA PRESS> 0.00000 -828.36600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1264400 2528.80000 -3828.34418 2060.05136 -5888.39554 301.92661 DYNA PROP> 21.15808 -3804.83736 2118.46151 23.50682 1242.54900 DYNA INTERN> 640.55068 979.69956 0.00000 345.59277 308.10507 DYNA EXTERN> -1897.47208 -3766.01783 0.00000 -2498.85371 0.00000 DYNA PRESS> 0.00000 -828.36600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264400 UPDECI: Nonbond update at step 1264420 UPDECI: Nonbond update at step 1264440 UPDECI: Nonbond update at step 1264460 UPDECI: Nonbond update at step 1264480 DYNA> 1264500 2529.00000 -3825.70842 2012.74743 -5838.45585 294.99362 DYNA PROP> 21.45729 -3807.43527 2073.14409 18.27315 3150.70114 DYNA INTERN> 696.27725 935.66826 0.00000 358.71713 320.22853 DYNA EXTERN> -1872.91824 -3772.33020 0.00000 -2504.09858 0.00000 DYNA PRESS> 0.00000 -2100.46743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264500 UPDECI: Nonbond update at step 1264520 UPDECI: Nonbond update at step 1264540 UPDECI: Nonbond update at step 1264560 UPDECI: Nonbond update at step 1264580 DYNA> 1264600 2529.20000 -3827.98389 2016.78914 -5844.77303 295.58598 DYNA PROP> 21.34367 -3808.03749 2075.45585 19.94640 2341.86888 DYNA INTERN> 698.94971 900.48242 0.00000 378.83196 288.09498 DYNA EXTERN> -1896.80214 -3706.07464 0.00000 -2508.25533 0.00000 DYNA PRESS> 0.00000 -1561.24592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1264600 2529.20000 -3827.98389 2016.78914 -5844.77303 295.58598 DYNA PROP> 21.34367 -3804.49621 2075.45585 23.48768 2341.86888 DYNA INTERN> 698.94971 900.48242 0.00000 378.83196 288.09498 DYNA EXTERN> -1896.80214 -3706.07464 0.00000 -2508.25533 0.00000 DYNA PRESS> 0.00000 -1561.24592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264600 UPDECI: Nonbond update at step 1264620 UPDECI: Nonbond update at step 1264640 UPDECI: Nonbond update at step 1264660 UPDECI: Nonbond update at step 1264680 DYNA> 1264700 2529.40000 -3827.07158 2028.19675 -5855.26833 297.25791 DYNA PROP> 21.28839 -3807.48268 2086.89468 19.58890 1741.86563 DYNA INTERN> 685.33671 939.53969 0.00000 370.15221 306.69007 DYNA EXTERN> -1891.68262 -3767.02308 0.00000 -2498.28130 0.00000 DYNA PRESS> 0.00000 -1161.24376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264700 UPDECI: Nonbond update at step 1264720 UPDECI: Nonbond update at step 1264740 UPDECI: Nonbond update at step 1264760 UPDECI: Nonbond update at step 1264780 DYNA> 1264800 2529.60000 -3827.00100 2050.91814 -5877.91914 300.58802 DYNA PROP> 21.04288 -3806.50415 2108.75808 20.49686 1930.45276 DYNA INTERN> 656.12657 954.49049 0.00000 362.72051 298.01272 DYNA EXTERN> -1903.48374 -3760.61868 0.00000 -2485.16702 0.00000 DYNA PRESS> 0.00000 -1286.96851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1264800 2529.60000 -3827.00100 2050.91814 -5877.91914 300.58802 DYNA PROP> 21.04288 -3805.05294 2108.75808 21.94806 1930.45276 DYNA INTERN> 656.12657 954.49049 0.00000 362.72051 298.01272 DYNA EXTERN> -1903.48374 -3760.61868 0.00000 -2485.16702 0.00000 DYNA PRESS> 0.00000 -1286.96851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264800 UPDECI: Nonbond update at step 1264820 UPDECI: Nonbond update at step 1264840 UPDECI: Nonbond update at step 1264860 UPDECI: Nonbond update at step 1264880 DYNA> 1264900 2529.80000 -3825.64776 2007.54867 -5833.19644 294.23167 DYNA PROP> 21.47287 -3807.79293 2068.08463 17.85484 2547.15596 DYNA INTERN> 690.83911 953.71840 0.00000 374.07174 301.53345 DYNA EXTERN> -1915.25041 -3739.13758 0.00000 -2498.97115 0.00000 DYNA PRESS> 0.00000 -1698.10397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1264900 UPDECI: Nonbond update at step 1264920 UPDECI: Nonbond update at step 1264940 UPDECI: Nonbond update at step 1264960 UPDECI: Nonbond update at step 1264980 DYNA> 1265000 2530.00000 -3827.63827 2056.51894 -5884.15721 301.40888 DYNA PROP> 21.17083 -3808.21958 2115.60016 19.41869 3215.86868 DYNA INTERN> 665.29039 940.42805 0.00000 375.96963 291.33886 DYNA EXTERN> -1884.03006 -3755.70914 0.00000 -2517.44494 0.00000 DYNA PRESS> 0.00000 -2143.91245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2530.00000 -3827.51503 2036.19315 -5863.70818 298.42988 AVER PROP> 21.29636 -3807.87753 2095.10700 19.63749 2059.19266 AVER INTERN> 668.53461 944.71074 0.00000 364.61609 304.39884 AVER EXTERN> -1889.81488 -3749.77614 0.00000 -2506.37744 0.00000 AVER PRESS> 0.00000 -1372.79511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2530.00000 1.27015 24.24289 24.92070 3.55310 FLUC PROP> 0.21136 0.71284 23.61544 1.13006 647.22891 FLUC INTERN> 17.05280 19.55302 0.00000 13.99971 12.97438 FLUC EXTERN> 19.01903 19.27285 0.00000 11.89420 0.00000 FLUC PRESS> 0.00000 431.48594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80495774E-03 1.80495774E-03 E AT STEP 0 : -3808.7809 -3808.7809 CORR. COEFFICIENT : 0.73094904 0.73094904 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1265000 2530.00000 -3827.63827 2056.51894 -5884.15721 301.40888 DYNA PROP> 21.17083 -3806.66438 2115.60016 20.97389 3215.86868 DYNA INTERN> 665.29039 940.42805 0.00000 375.96963 291.33886 DYNA EXTERN> -1884.03006 -3755.70914 0.00000 -2517.44494 0.00000 DYNA PRESS> 0.00000 -2143.91245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265000 UPDECI: Nonbond update at step 1265020 UPDECI: Nonbond update at step 1265040 UPDECI: Nonbond update at step 1265060 UPDECI: Nonbond update at step 1265080 DYNA> 1265100 2530.20000 -3828.21094 2042.25206 -5870.46300 299.31789 DYNA PROP> 21.25123 -3808.52475 2101.36465 19.68619 2452.66804 DYNA INTERN> 685.21391 926.41089 0.00000 370.77305 283.59485 DYNA EXTERN> -1867.51882 -3752.94243 0.00000 -2515.99444 0.00000 DYNA PRESS> 0.00000 -1635.11203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265100 UPDECI: Nonbond update at step 1265120 UPDECI: Nonbond update at step 1265140 UPDECI: Nonbond update at step 1265160 UPDECI: Nonbond update at step 1265180 DYNA> 1265200 2530.40000 -3827.49651 2039.01137 -5866.50788 298.84293 DYNA PROP> 21.31749 -3808.15464 2098.18032 19.34187 1641.22840 DYNA INTERN> 643.73939 959.25781 0.00000 363.14651 294.67023 DYNA EXTERN> -1851.23667 -3766.01751 0.00000 -2510.06764 0.00000 DYNA PRESS> 0.00000 -1094.15227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1265200 2530.40000 -3827.49651 2039.01137 -5866.50788 298.84293 DYNA PROP> 21.31749 -3797.79907 2098.18032 29.69744 1641.22840 DYNA INTERN> 643.73939 959.25781 0.00000 363.14651 294.67023 DYNA EXTERN> -1851.23667 -3766.01751 0.00000 -2510.06764 0.00000 DYNA PRESS> 0.00000 -1094.15227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265200 UPDECI: Nonbond update at step 1265220 UPDECI: Nonbond update at step 1265240 UPDECI: Nonbond update at step 1265260 UPDECI: Nonbond update at step 1265280 DYNA> 1265300 2530.60000 -3826.82845 2054.77519 -5881.60364 301.15332 DYNA PROP> 21.37661 -3807.71685 2113.72564 19.11160 2681.63805 DYNA INTERN> 682.40279 919.88459 0.00000 381.98324 301.49295 DYNA EXTERN> -1890.57567 -3765.12656 0.00000 -2511.66498 0.00000 DYNA PRESS> 0.00000 -1787.75870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265300 UPDECI: Nonbond update at step 1265320 UPDECI: Nonbond update at step 1265340 UPDECI: Nonbond update at step 1265360 UPDECI: Nonbond update at step 1265380 DYNA> 1265400 2530.80000 -3825.50252 2014.00826 -5839.51078 295.17841 DYNA PROP> 21.38113 -3807.39993 2074.16162 18.10259 743.54994 DYNA INTERN> 640.50051 940.11457 0.00000 375.08106 311.93875 DYNA EXTERN> -1846.08324 -3750.53069 0.00000 -2510.53174 0.00000 DYNA PRESS> 0.00000 -495.69996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1265400 2530.80000 -3825.50252 2014.00826 -5839.51078 295.17841 DYNA PROP> 21.38113 -3803.30479 2074.16162 22.19772 743.54994 DYNA INTERN> 640.50051 940.11457 0.00000 375.08106 311.93875 DYNA EXTERN> -1846.08324 -3750.53069 0.00000 -2510.53174 0.00000 DYNA PRESS> 0.00000 -495.69996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265400 UPDECI: Nonbond update at step 1265420 UPDECI: Nonbond update at step 1265440 UPDECI: Nonbond update at step 1265460 UPDECI: Nonbond update at step 1265480 DYNA> 1265500 2531.00000 -3826.85890 2036.78725 -5863.64614 298.51696 DYNA PROP> 21.47799 -3807.04180 2095.65247 19.81710 1760.74036 DYNA INTERN> 675.27500 924.42816 0.00000 368.24187 292.57456 DYNA EXTERN> -1857.60609 -3748.36735 0.00000 -2518.19229 0.00000 DYNA PRESS> 0.00000 -1173.82691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265500 UPDECI: Nonbond update at step 1265520 UPDECI: Nonbond update at step 1265540 UPDECI: Nonbond update at step 1265560 UPDECI: Nonbond update at step 1265580 DYNA> 1265600 2531.20000 -3826.60372 2038.70738 -5865.31109 298.79838 DYNA PROP> 21.45374 -3807.25824 2098.06258 19.34548 1634.92384 DYNA INTERN> 669.28923 942.55169 0.00000 377.84299 302.61026 DYNA EXTERN> -1896.79139 -3737.48823 0.00000 -2523.32564 0.00000 DYNA PRESS> 0.00000 -1089.94923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1265600 2531.20000 -3826.60372 2038.70738 -5865.31109 298.79838 DYNA PROP> 21.45374 -3809.66953 2098.06258 16.93419 1634.92384 DYNA INTERN> 669.28923 942.55169 0.00000 377.84299 302.61026 DYNA EXTERN> -1896.79139 -3737.48823 0.00000 -2523.32564 0.00000 DYNA PRESS> 0.00000 -1089.94923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265600 UPDECI: Nonbond update at step 1265620 UPDECI: Nonbond update at step 1265640 UPDECI: Nonbond update at step 1265660 UPDECI: Nonbond update at step 1265680 DYNA> 1265700 2531.40000 -3826.52711 2031.19722 -5857.72434 297.69767 DYNA PROP> 21.14349 -3807.05264 2090.16117 19.47447 2446.14077 DYNA INTERN> 659.48775 957.71218 0.00000 359.44138 304.35824 DYNA EXTERN> -1862.86518 -3759.70262 0.00000 -2516.15608 0.00000 DYNA PRESS> 0.00000 -1630.76052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265700 UPDECI: Nonbond update at step 1265720 UPDECI: Nonbond update at step 1265740 UPDECI: Nonbond update at step 1265760 UPDECI: Nonbond update at step 1265780 DYNA> 1265800 2531.60000 -3826.91574 1999.77834 -5826.69408 293.09283 DYNA PROP> 21.42227 -3807.37133 2058.62806 19.54441 1808.36720 DYNA INTERN> 690.20154 919.43949 0.00000 369.66095 307.07240 DYNA EXTERN> -1867.46799 -3723.28998 0.00000 -2522.31049 0.00000 DYNA PRESS> 0.00000 -1205.57813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1265800 2531.60000 -3826.91574 1999.77834 -5826.69408 293.09283 DYNA PROP> 21.42227 -3809.58776 2058.62806 17.32798 1808.36720 DYNA INTERN> 690.20154 919.43949 0.00000 369.66095 307.07240 DYNA EXTERN> -1867.46799 -3723.28998 0.00000 -2522.31049 0.00000 DYNA PRESS> 0.00000 -1205.57813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265800 UPDECI: Nonbond update at step 1265820 UPDECI: Nonbond update at step 1265840 UPDECI: Nonbond update at step 1265860 UPDECI: Nonbond update at step 1265880 DYNA> 1265900 2531.80000 -3826.54148 2023.80839 -5850.34987 296.61474 DYNA PROP> 21.33401 -3806.97054 2083.19951 19.57095 2547.46303 DYNA INTERN> 659.45849 987.56736 0.00000 363.45918 297.53525 DYNA EXTERN> -1878.17006 -3768.57684 0.00000 -2511.62325 0.00000 DYNA PRESS> 0.00000 -1698.30869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1265900 UPDECI: Nonbond update at step 1265920 UPDECI: Nonbond update at step 1265940 UPDECI: Nonbond update at step 1265960 UPDECI: Nonbond update at step 1265980 DYNA> 1266000 2532.00000 -3828.85112 2041.60276 -5870.45388 299.22273 DYNA PROP> 21.16361 -3806.87702 2098.58555 21.97410 3547.02524 DYNA INTERN> 652.67236 963.80118 0.00000 394.23555 299.18812 DYNA EXTERN> -1907.42442 -3751.96783 0.00000 -2520.95884 0.00000 DYNA PRESS> 0.00000 -2364.68349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2532.00000 -3827.14010 2029.52361 -5856.66371 297.45238 AVER PROP> 21.32636 -3807.51195 2088.41075 19.62815 2089.13966 AVER INTERN> 668.51871 943.02396 0.00000 369.59127 298.46695 AVER EXTERN> -1870.08480 -3749.49567 0.00000 -2516.68414 0.00000 AVER PRESS> 0.00000 -1392.75977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2532.00000 1.14925 24.05757 24.80291 3.52594 FLUC PROP> 0.20231 0.59186 23.47322 1.08873 776.39197 FLUC INTERN> 16.77393 19.66005 0.00000 11.48295 11.60232 FLUC EXTERN> 19.59962 19.28682 0.00000 5.14510 0.00000 FLUC PRESS> 0.00000 517.59465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70203972E-03 1.70203972E-03 E AT STEP 0 : -3808.3638 -3808.3638 CORR. COEFFICIENT : 0.83016328 0.83016328 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1266000 2532.00000 -3828.85112 2041.60276 -5870.45388 299.22273 DYNA PROP> 21.16361 -3814.56900 2098.58555 14.28212 3547.02524 DYNA INTERN> 652.67236 963.80118 0.00000 394.23555 299.18812 DYNA EXTERN> -1907.42442 -3751.96783 0.00000 -2520.95884 0.00000 DYNA PRESS> 0.00000 -2364.68349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266000 UPDECI: Nonbond update at step 1266020 UPDECI: Nonbond update at step 1266040 UPDECI: Nonbond update at step 1266060 UPDECI: Nonbond update at step 1266080 DYNA> 1266100 2532.20000 -3826.74612 2073.02063 -5899.76675 303.82742 DYNA PROP> 21.54767 -3807.21950 2132.07483 19.52662 1776.03662 DYNA INTERN> 675.48447 916.50130 0.00000 378.18462 304.37321 DYNA EXTERN> -1899.05454 -3767.90127 0.00000 -2507.35455 0.00000 DYNA PRESS> 0.00000 -1184.02442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266100 UPDECI: Nonbond update at step 1266120 UPDECI: Nonbond update at step 1266140 UPDECI: Nonbond update at step 1266160 UPDECI: Nonbond update at step 1266180 DYNA> 1266200 2532.40000 -3828.15902 2060.64870 -5888.80772 302.01415 DYNA PROP> 21.24556 -3806.73188 2118.79039 21.42714 3241.02674 DYNA INTERN> 672.81085 938.26195 0.00000 355.49119 298.16959 DYNA EXTERN> -1886.33495 -3757.61634 0.00000 -2509.59001 0.00000 DYNA PRESS> 0.00000 -2160.68449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1266200 2532.40000 -3828.15902 2060.64870 -5888.80772 302.01415 DYNA PROP> 21.24556 -3811.52916 2118.79039 16.62986 3241.02674 DYNA INTERN> 672.81085 938.26195 0.00000 355.49119 298.16959 DYNA EXTERN> -1886.33495 -3757.61634 0.00000 -2509.59001 0.00000 DYNA PRESS> 0.00000 -2160.68449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266200 UPDECI: Nonbond update at step 1266220 UPDECI: Nonbond update at step 1266240 UPDECI: Nonbond update at step 1266260 UPDECI: Nonbond update at step 1266280 DYNA> 1266300 2532.60000 -3825.68208 2068.19256 -5893.87463 303.11980 DYNA PROP> 21.35332 -3806.11606 2127.83738 19.56601 2286.02868 DYNA INTERN> 669.98956 948.24347 0.00000 355.89505 303.46406 DYNA EXTERN> -1899.38020 -3759.56978 0.00000 -2512.51680 0.00000 DYNA PRESS> 0.00000 -1524.01912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266300 UPDECI: Nonbond update at step 1266320 UPDECI: Nonbond update at step 1266340 UPDECI: Nonbond update at step 1266360 UPDECI: Nonbond update at step 1266380 DYNA> 1266400 2532.80000 -3824.87060 2011.63038 -5836.50098 294.82990 DYNA PROP> 21.29118 -3805.27032 2070.81708 19.60028 1864.15818 DYNA INTERN> 681.95653 931.23892 0.00000 366.33014 312.91369 DYNA EXTERN> -1908.43749 -3715.68844 0.00000 -2504.81434 0.00000 DYNA PRESS> 0.00000 -1242.77212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1266400 2532.80000 -3824.87060 2011.63038 -5836.50098 294.82990 DYNA PROP> 21.29118 -3804.50219 2070.81708 20.36841 1864.15818 DYNA INTERN> 681.95653 931.23892 0.00000 366.33014 312.91369 DYNA EXTERN> -1908.43749 -3715.68844 0.00000 -2504.81434 0.00000 DYNA PRESS> 0.00000 -1242.77212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266400 UPDECI: Nonbond update at step 1266420 UPDECI: Nonbond update at step 1266440 UPDECI: Nonbond update at step 1266460 UPDECI: Nonbond update at step 1266480 DYNA> 1266500 2533.00000 -3824.00247 2011.19210 -5835.19458 294.76566 DYNA PROP> 21.70980 -3805.51603 2071.32681 18.48644 2358.93262 DYNA INTERN> 679.34804 949.66892 0.00000 344.17232 315.90525 DYNA EXTERN> -1904.26776 -3719.83891 0.00000 -2500.18243 0.00000 DYNA PRESS> 0.00000 -1572.62174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266500 UPDECI: Nonbond update at step 1266520 UPDECI: Nonbond update at step 1266540 UPDECI: Nonbond update at step 1266560 UPDECI: Nonbond update at step 1266580 DYNA> 1266600 2533.20000 -3824.83603 2042.71385 -5867.54989 299.38557 DYNA PROP> 21.74645 -3805.98052 2102.85176 18.85552 3506.26209 DYNA INTERN> 702.17540 903.71002 0.00000 365.22596 300.87458 DYNA EXTERN> -1891.13621 -3743.53602 0.00000 -2504.86361 0.00000 DYNA PRESS> 0.00000 -2337.50806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1266600 2533.20000 -3824.83603 2042.71385 -5867.54989 299.38557 DYNA PROP> 21.74645 -3803.16610 2102.85176 21.66994 3506.26209 DYNA INTERN> 702.17540 903.71002 0.00000 365.22596 300.87458 DYNA EXTERN> -1891.13621 -3743.53602 0.00000 -2504.86361 0.00000 DYNA PRESS> 0.00000 -2337.50806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266600 UPDECI: Nonbond update at step 1266620 UPDECI: Nonbond update at step 1266640 UPDECI: Nonbond update at step 1266660 UPDECI: Nonbond update at step 1266680 DYNA> 1266700 2533.40000 -3826.63709 2007.14290 -5833.77999 294.17220 DYNA PROP> 21.28589 -3806.24697 2065.94411 20.39012 2304.07804 DYNA INTERN> 650.09994 975.25322 0.00000 365.82786 301.76300 DYNA EXTERN> -1901.78943 -3708.62054 0.00000 -2516.31403 0.00000 DYNA PRESS> 0.00000 -1536.05203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266700 UPDECI: Nonbond update at step 1266720 UPDECI: Nonbond update at step 1266740 UPDECI: Nonbond update at step 1266760 UPDECI: Nonbond update at step 1266780 DYNA> 1266800 2533.60000 -3826.29145 1997.07776 -5823.36921 292.69703 DYNA PROP> 21.33854 -3806.44001 2056.49658 19.85144 1805.55088 DYNA INTERN> 655.97247 949.25465 0.00000 379.89186 306.54350 DYNA EXTERN> -1909.34781 -3689.59109 0.00000 -2516.09280 0.00000 DYNA PRESS> 0.00000 -1203.70059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1266800 2533.60000 -3826.29145 1997.07776 -5823.36921 292.69703 DYNA PROP> 21.33854 -3803.90867 2056.49658 22.38278 1805.55088 DYNA INTERN> 655.97247 949.25465 0.00000 379.89186 306.54350 DYNA EXTERN> -1909.34781 -3689.59109 0.00000 -2516.09280 0.00000 DYNA PRESS> 0.00000 -1203.70059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266800 UPDECI: Nonbond update at step 1266820 UPDECI: Nonbond update at step 1266840 UPDECI: Nonbond update at step 1266860 UPDECI: Nonbond update at step 1266880 DYNA> 1266900 2533.80000 -3826.50111 2072.85042 -5899.35153 303.80247 DYNA PROP> 21.20161 -3805.94656 2131.98596 20.55455 781.37935 DYNA INTERN> 643.68417 943.84990 0.00000 382.21514 275.25705 DYNA EXTERN> -1878.93825 -3752.39895 0.00000 -2513.02058 0.00000 DYNA PRESS> 0.00000 -520.91956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1266900 UPDECI: Nonbond update at step 1266920 UPDECI: Nonbond update at step 1266940 UPDECI: Nonbond update at step 1266960 UPDECI: Nonbond update at step 1266980 DYNA> 1267000 2534.00000 -3824.64620 2026.32487 -5850.97107 296.98356 DYNA PROP> 21.41175 -3805.14354 2085.97287 19.50266 1724.15883 DYNA INTERN> 650.07810 965.84242 0.00000 360.72834 308.91568 DYNA EXTERN> -1877.23376 -3752.64333 0.00000 -2506.65852 0.00000 DYNA PRESS> 0.00000 -1149.43922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2534.00000 -3825.91896 2034.27765 -5860.19661 298.14914 AVER PROP> 21.41394 -3806.15811 2093.55676 19.76085 2100.28075 AVER INTERN> 672.16899 936.30527 0.00000 368.28889 300.52592 AVER EXTERN> -1889.64689 -3738.62996 0.00000 -2509.20883 0.00000 AVER PRESS> 0.00000 -1400.18717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2534.00000 1.28797 25.27547 26.02663 3.70444 FLUC PROP> 0.23022 0.60730 24.61542 1.24436 769.21190 FLUC INTERN> 16.89812 20.85149 0.00000 12.21910 12.87151 FLUC EXTERN> 17.46329 25.14458 0.00000 5.71305 0.00000 FLUC PRESS> 0.00000 512.80794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.24487897E-04 8.24487897E-04 E AT STEP 0 : -3806.5708 -3806.5708 CORR. COEFFICIENT : 0.39191430 0.39191430 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1267000 2534.00000 -3824.64620 2026.32487 -5850.97107 296.98356 DYNA PROP> 21.41175 -3799.15922 2085.97287 25.48697 1724.15883 DYNA INTERN> 650.07810 965.84242 0.00000 360.72834 308.91568 DYNA EXTERN> -1877.23376 -3752.64333 0.00000 -2506.65852 0.00000 DYNA PRESS> 0.00000 -1149.43922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267000 UPDECI: Nonbond update at step 1267020 UPDECI: Nonbond update at step 1267040 UPDECI: Nonbond update at step 1267060 UPDECI: Nonbond update at step 1267080 DYNA> 1267100 2534.20000 -3824.48851 2042.78430 -5867.27281 299.39590 DYNA PROP> 21.54782 -3805.94946 2102.69351 18.53906 2934.19895 DYNA INTERN> 713.69564 963.73827 0.00000 346.39001 288.93307 DYNA EXTERN> -1905.22227 -3757.08819 0.00000 -2517.71934 0.00000 DYNA PRESS> 0.00000 -1956.13264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267100 UPDECI: Nonbond update at step 1267120 UPDECI: Nonbond update at step 1267140 UPDECI: Nonbond update at step 1267160 UPDECI: Nonbond update at step 1267180 DYNA> 1267200 2534.40000 -3826.13376 2068.36214 -5894.49590 303.14466 DYNA PROP> 21.18718 -3806.76056 2126.93402 19.37320 2549.57562 DYNA INTERN> 679.76137 935.42287 0.00000 372.24960 268.71817 DYNA EXTERN> -1873.03607 -3738.92426 0.00000 -2538.68760 0.00000 DYNA PRESS> 0.00000 -1699.71708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1267200 2534.40000 -3826.13376 2068.36214 -5894.49590 303.14466 DYNA PROP> 21.18718 -3800.73999 2126.93402 25.39377 2549.57562 DYNA INTERN> 679.76137 935.42287 0.00000 372.24960 268.71817 DYNA EXTERN> -1873.03607 -3738.92426 0.00000 -2538.68760 0.00000 DYNA PRESS> 0.00000 -1699.71708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267200 UPDECI: Nonbond update at step 1267220 UPDECI: Nonbond update at step 1267240 UPDECI: Nonbond update at step 1267260 UPDECI: Nonbond update at step 1267280 DYNA> 1267300 2534.60000 -3827.72591 2067.89925 -5895.62516 303.07681 DYNA PROP> 21.00952 -3806.40236 2124.43903 21.32355 1697.86954 DYNA INTERN> 664.40326 920.39113 0.00000 337.63801 300.90526 DYNA EXTERN> -1849.46821 -3732.66974 0.00000 -2536.82488 0.00000 DYNA PRESS> 0.00000 -1131.91302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267300 UPDECI: Nonbond update at step 1267320 UPDECI: Nonbond update at step 1267340 UPDECI: Nonbond update at step 1267360 UPDECI: Nonbond update at step 1267380 DYNA> 1267400 2534.80000 -3826.90573 2056.94196 -5883.84769 301.47088 DYNA PROP> 21.06894 -3806.13536 2113.71772 20.77037 1120.27313 DYNA INTERN> 638.21502 921.93559 0.00000 390.22214 287.66505 DYNA EXTERN> -1842.58463 -3752.07598 0.00000 -2527.22487 0.00000 DYNA PRESS> 0.00000 -746.84876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1267400 2534.80000 -3826.90573 2056.94196 -5883.84769 301.47088 DYNA PROP> 21.06894 -3810.18875 2113.71772 16.71698 1120.27313 DYNA INTERN> 638.21502 921.93559 0.00000 390.22214 287.66505 DYNA EXTERN> -1842.58463 -3752.07598 0.00000 -2527.22487 0.00000 DYNA PRESS> 0.00000 -746.84876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267400 UPDECI: Nonbond update at step 1267420 UPDECI: Nonbond update at step 1267440 UPDECI: Nonbond update at step 1267460 UPDECI: Nonbond update at step 1267480 DYNA> 1267500 2535.00000 -3822.65387 1975.02294 -5797.67681 289.46461 DYNA PROP> 21.61748 -3806.08568 2035.53371 16.56819 1702.33930 DYNA INTERN> 685.26940 960.20403 0.00000 374.35066 312.47039 DYNA EXTERN> -1889.70997 -3699.24490 0.00000 -2541.01641 0.00000 DYNA PRESS> 0.00000 -1134.89287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267500 UPDECI: Nonbond update at step 1267520 UPDECI: Nonbond update at step 1267540 UPDECI: Nonbond update at step 1267560 UPDECI: Nonbond update at step 1267580 DYNA> 1267600 2535.20000 -3825.60451 2052.40309 -5878.00760 300.80566 DYNA PROP> 21.01798 -3805.50710 2110.51570 20.09741 2335.80837 DYNA INTERN> 649.68941 929.32210 0.00000 408.13355 300.73865 DYNA EXTERN> -1892.77467 -3751.46245 0.00000 -2521.65419 0.00000 DYNA PRESS> 0.00000 -1557.20558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1267600 2535.20000 -3825.60451 2052.40309 -5878.00760 300.80566 DYNA PROP> 21.01798 -3810.34652 2110.51570 15.25799 2335.80837 DYNA INTERN> 649.68941 929.32210 0.00000 408.13355 300.73865 DYNA EXTERN> -1892.77467 -3751.46245 0.00000 -2521.65419 0.00000 DYNA PRESS> 0.00000 -1557.20558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267600 UPDECI: Nonbond update at step 1267620 UPDECI: Nonbond update at step 1267640 UPDECI: Nonbond update at step 1267660 UPDECI: Nonbond update at step 1267680 DYNA> 1267700 2535.40000 -3824.72236 2049.03038 -5873.75274 300.31134 DYNA PROP> 21.33827 -3804.84218 2107.62589 19.88018 2245.88159 DYNA INTERN> 677.61290 937.19665 0.00000 365.86779 309.18953 DYNA EXTERN> -1873.64130 -3777.14714 0.00000 -2512.83117 0.00000 DYNA PRESS> 0.00000 -1497.25439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267700 UPDECI: Nonbond update at step 1267720 UPDECI: Nonbond update at step 1267740 UPDECI: Nonbond update at step 1267760 UPDECI: Nonbond update at step 1267780 DYNA> 1267800 2535.60000 -3827.42462 2087.25413 -5914.67874 305.91352 DYNA PROP> 21.12502 -3804.92844 2144.40533 22.49618 3485.17623 DYNA INTERN> 673.77314 917.67050 0.00000 363.50009 300.90181 DYNA EXTERN> -1884.57756 -3776.54946 0.00000 -2509.39727 0.00000 DYNA PRESS> 0.00000 -2323.45082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1267800 2535.60000 -3827.42462 2087.25413 -5914.67874 305.91352 DYNA PROP> 21.12502 -3807.51734 2144.40533 19.90728 3485.17623 DYNA INTERN> 673.77314 917.67050 0.00000 363.50009 300.90181 DYNA EXTERN> -1884.57756 -3776.54946 0.00000 -2509.39727 0.00000 DYNA PRESS> 0.00000 -2323.45082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267800 UPDECI: Nonbond update at step 1267820 UPDECI: Nonbond update at step 1267840 UPDECI: Nonbond update at step 1267860 UPDECI: Nonbond update at step 1267880 DYNA> 1267900 2535.80000 -3823.31719 2011.03628 -5834.35347 294.74282 DYNA PROP> 21.63830 -3804.71099 2070.78054 18.60620 1797.59317 DYNA INTERN> 684.26329 943.91972 0.00000 397.79452 295.93105 DYNA EXTERN> -1916.18434 -3733.26574 0.00000 -2506.81197 0.00000 DYNA PRESS> 0.00000 -1198.39544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1267900 UPDECI: Nonbond update at step 1267920 UPDECI: Nonbond update at step 1267940 UPDECI: Nonbond update at step 1267960 UPDECI: Nonbond update at step 1267980 DYNA> 1268000 2536.00000 -3824.10929 2044.55237 -5868.66166 299.65503 DYNA PROP> 21.43723 -3805.12248 2104.24515 18.98681 1812.00233 DYNA INTERN> 673.88522 921.15322 0.00000 371.11039 315.50970 DYNA EXTERN> -1874.34603 -3772.26736 0.00000 -2503.70680 0.00000 DYNA PRESS> 0.00000 -1208.00155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2536.00000 -3825.14966 2036.46891 -5861.61857 298.47030 AVER PROP> 21.28781 -3805.60816 2095.09613 19.54150 2103.20859 AVER INTERN> 667.77019 938.81379 0.00000 373.69338 301.02342 AVER EXTERN> -1875.29399 -3748.46842 0.00000 -2519.15692 0.00000 AVER PRESS> 0.00000 -1402.13906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2536.00000 1.20009 24.85952 25.58353 3.64348 FLUC PROP> 0.21104 0.74864 24.29869 1.09603 804.19797 FLUC INTERN> 17.65437 20.81706 0.00000 17.84546 13.02498 FLUC EXTERN> 19.80068 24.73996 0.00000 13.90868 0.00000 FLUC PRESS> 0.00000 536.13198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.69258166E-03 1.69258166E-03 E AT STEP 0 : -3806.4553 -3806.4553 CORR. COEFFICIENT : 0.65265933 0.65265933 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1268000 2536.00000 -3824.10929 2044.55237 -5868.66166 299.65503 DYNA PROP> 21.43723 -3800.76192 2104.24515 23.34738 1812.00233 DYNA INTERN> 673.88522 921.15322 0.00000 371.11039 315.50970 DYNA EXTERN> -1874.34603 -3772.26736 0.00000 -2503.70680 0.00000 DYNA PRESS> 0.00000 -1208.00155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268000 UPDECI: Nonbond update at step 1268020 UPDECI: Nonbond update at step 1268040 UPDECI: Nonbond update at step 1268060 UPDECI: Nonbond update at step 1268080 DYNA> 1268100 2536.20000 -3823.24457 2040.86837 -5864.11293 299.11510 DYNA PROP> 21.59332 -3804.88153 2101.00361 18.36304 585.28158 DYNA INTERN> 684.48092 918.92657 0.00000 378.48951 312.13216 DYNA EXTERN> -1908.13429 -3741.95403 0.00000 -2508.05377 0.00000 DYNA PRESS> 0.00000 -390.18772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268100 UPDECI: Nonbond update at step 1268120 UPDECI: Nonbond update at step 1268140 UPDECI: Nonbond update at step 1268160 UPDECI: Nonbond update at step 1268180 DYNA> 1268200 2536.40000 -3821.31194 2055.76837 -5877.08031 301.29888 DYNA PROP> 21.47194 -3804.30637 2116.08499 17.00557 1620.67459 DYNA INTERN> 661.20537 913.57573 0.00000 363.00869 315.07123 DYNA EXTERN> -1862.28410 -3755.89809 0.00000 -2511.75914 0.00000 DYNA PRESS> 0.00000 -1080.44972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1268200 2536.40000 -3821.31194 2055.76837 -5877.08031 301.29888 DYNA PROP> 21.47194 -3801.67109 2116.08499 19.64085 1620.67459 DYNA INTERN> 661.20537 913.57573 0.00000 363.00869 315.07123 DYNA EXTERN> -1862.28410 -3755.89809 0.00000 -2511.75914 0.00000 DYNA PRESS> 0.00000 -1080.44972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268200 UPDECI: Nonbond update at step 1268220 UPDECI: Nonbond update at step 1268240 UPDECI: Nonbond update at step 1268260 UPDECI: Nonbond update at step 1268280 DYNA> 1268300 2536.60000 -3822.69323 2013.58000 -5836.27323 295.11564 DYNA PROP> 21.23388 -3803.57709 2071.49347 19.11614 1629.75370 DYNA INTERN> 674.70365 939.57499 0.00000 382.53527 301.44744 DYNA EXTERN> -1901.71186 -3714.82652 0.00000 -2517.99620 0.00000 DYNA PRESS> 0.00000 -1086.50247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268300 UPDECI: Nonbond update at step 1268320 UPDECI: Nonbond update at step 1268340 UPDECI: Nonbond update at step 1268360 UPDECI: Nonbond update at step 1268380 DYNA> 1268400 2536.80000 -3823.60254 2040.16066 -5863.76320 299.01137 DYNA PROP> 21.27063 -3804.59164 2098.57323 19.01089 1565.31441 DYNA INTERN> 665.07791 910.41199 0.00000 369.92100 310.60740 DYNA EXTERN> -1862.46003 -3736.14867 0.00000 -2521.17280 0.00000 DYNA PRESS> 0.00000 -1043.54294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1268400 2536.80000 -3823.60254 2040.16066 -5863.76320 299.01137 DYNA PROP> 21.27063 -3803.85558 2098.57323 19.74696 1565.31441 DYNA INTERN> 665.07791 910.41199 0.00000 369.92100 310.60740 DYNA EXTERN> -1862.46003 -3736.14867 0.00000 -2521.17280 0.00000 DYNA PRESS> 0.00000 -1043.54294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268400 UPDECI: Nonbond update at step 1268420 UPDECI: Nonbond update at step 1268440 UPDECI: Nonbond update at step 1268460 UPDECI: Nonbond update at step 1268480 DYNA> 1268500 2537.00000 -3822.82776 2015.15270 -5837.98046 295.34614 DYNA PROP> 21.44027 -3804.97371 2074.16000 17.85406 2228.28149 DYNA INTERN> 679.71652 953.77119 0.00000 377.34069 303.42647 DYNA EXTERN> -1860.88272 -3762.54216 0.00000 -2528.81044 0.00000 DYNA PRESS> 0.00000 -1485.52099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268500 UPDECI: Nonbond update at step 1268520 UPDECI: Nonbond update at step 1268540 UPDECI: Nonbond update at step 1268560 UPDECI: Nonbond update at step 1268580 DYNA> 1268600 2537.20000 -3822.69415 2022.11327 -5844.80743 296.36630 DYNA PROP> 21.25431 -3805.25660 2081.18367 17.43755 1545.50462 DYNA INTERN> 673.00530 953.04210 0.00000 375.42135 294.97249 DYNA EXTERN> -1895.46877 -3715.55867 0.00000 -2530.22122 0.00000 DYNA PRESS> 0.00000 -1030.33641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1268600 2537.20000 -3822.69415 2022.11327 -5844.80743 296.36630 DYNA PROP> 21.25431 -3795.56664 2081.18367 27.12751 1545.50462 DYNA INTERN> 673.00530 953.04210 0.00000 375.42135 294.97249 DYNA EXTERN> -1895.46877 -3715.55867 0.00000 -2530.22122 0.00000 DYNA PRESS> 0.00000 -1030.33641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268600 UPDECI: Nonbond update at step 1268620 UPDECI: Nonbond update at step 1268640 UPDECI: Nonbond update at step 1268660 UPDECI: Nonbond update at step 1268680 DYNA> 1268700 2537.40000 -3824.59384 2038.25463 -5862.84847 298.73202 DYNA PROP> 21.04220 -3805.17298 2095.83136 19.42086 2522.54250 DYNA INTERN> 661.27432 897.45658 0.00000 408.83361 317.13192 DYNA EXTERN> -1894.22397 -3730.25425 0.00000 -2523.06667 0.00000 DYNA PRESS> 0.00000 -1681.69500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268700 UPDECI: Nonbond update at step 1268720 UPDECI: Nonbond update at step 1268740 UPDECI: Nonbond update at step 1268760 UPDECI: Nonbond update at step 1268780 DYNA> 1268800 2537.60000 -3823.21664 2006.15800 -5829.37465 294.02785 DYNA PROP> 21.46492 -3805.75175 2065.92127 17.46489 3155.43943 DYNA INTERN> 677.74622 957.44180 0.00000 385.76424 307.00158 DYNA EXTERN> -1892.51134 -3735.91359 0.00000 -2528.90355 0.00000 DYNA PRESS> 0.00000 -2103.62628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1268800 2537.60000 -3823.21664 2006.15800 -5829.37465 294.02785 DYNA PROP> 21.46492 -3807.11828 2065.92127 16.09836 3155.43943 DYNA INTERN> 677.74622 957.44180 0.00000 385.76424 307.00158 DYNA EXTERN> -1892.51134 -3735.91359 0.00000 -2528.90355 0.00000 DYNA PRESS> 0.00000 -2103.62628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268800 UPDECI: Nonbond update at step 1268820 UPDECI: Nonbond update at step 1268840 UPDECI: Nonbond update at step 1268860 UPDECI: Nonbond update at step 1268880 DYNA> 1268900 2537.80000 -3823.16047 2028.58692 -5851.74739 297.31509 DYNA PROP> 21.53565 -3805.37629 2088.07934 17.78418 2222.30819 DYNA INTERN> 699.84869 910.47378 0.00000 359.49243 319.89103 DYNA EXTERN> -1871.34278 -3751.68819 0.00000 -2518.42235 0.00000 DYNA PRESS> 0.00000 -1481.53880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1268900 UPDECI: Nonbond update at step 1268920 UPDECI: Nonbond update at step 1268940 UPDECI: Nonbond update at step 1268960 UPDECI: Nonbond update at step 1268980 DYNA> 1269000 2538.00000 -3825.18454 2050.53338 -5875.71792 300.53163 DYNA PROP> 20.90118 -3805.17318 2107.96006 20.01136 2953.85019 DYNA INTERN> 646.32475 960.07566 0.00000 363.37325 296.13205 DYNA EXTERN> -1886.92737 -3723.07107 0.00000 -2531.62519 0.00000 DYNA PRESS> 0.00000 -1969.23346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2538.00000 -3824.17353 2035.20524 -5859.37877 298.28509 AVER PROP> 21.20485 -3804.79211 2093.34144 19.38143 2114.72461 AVER INTERN> 665.26548 932.78685 0.00000 373.47883 306.42384 AVER EXTERN> -1877.64539 -3739.60843 0.00000 -2520.07996 0.00000 AVER PRESS> 0.00000 -1409.81640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2538.00000 1.34987 27.05875 27.86838 3.96580 FLUC PROP> 0.25661 0.63509 26.43768 1.32808 763.05941 FLUC INTERN> 18.74748 19.84547 0.00000 12.79220 11.73149 FLUC EXTERN> 18.37552 18.69184 0.00000 8.13572 0.00000 FLUC PRESS> 0.00000 508.70627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.13730248E-03 -1.13730248E-03 E AT STEP 0 : -3804.2229 -3804.2229 CORR. COEFFICIENT : -0.51694800 -0.51694800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1269000 2538.00000 -3825.18454 2050.53338 -5875.71792 300.53163 DYNA PROP> 20.90118 -3797.86145 2107.96006 27.32309 2953.85019 DYNA INTERN> 646.32475 960.07566 0.00000 363.37325 296.13205 DYNA EXTERN> -1886.92737 -3723.07107 0.00000 -2531.62519 0.00000 DYNA PRESS> 0.00000 -1969.23346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269000 UPDECI: Nonbond update at step 1269020 UPDECI: Nonbond update at step 1269040 UPDECI: Nonbond update at step 1269060 UPDECI: Nonbond update at step 1269080 DYNA> 1269100 2538.20000 -3824.81132 2026.46076 -5851.27208 297.00348 DYNA PROP> 20.91435 -3804.38762 2083.83589 20.42370 2217.69590 DYNA INTERN> 638.40337 955.04888 0.00000 374.74435 318.76440 DYNA EXTERN> -1850.50230 -3769.43664 0.00000 -2518.29414 0.00000 DYNA PRESS> 0.00000 -1478.46393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269100 UPDECI: Nonbond update at step 1269120 UPDECI: Nonbond update at step 1269140 UPDECI: Nonbond update at step 1269160 UPDECI: Nonbond update at step 1269180 DYNA> 1269200 2538.40000 -3823.15638 2038.57866 -5861.73505 298.77951 DYNA PROP> 21.29985 -3804.06110 2097.30371 19.09529 1740.70021 DYNA INTERN> 651.42795 947.04203 0.00000 373.20823 295.62785 DYNA EXTERN> -1870.89077 -3731.55255 0.00000 -2526.59779 0.00000 DYNA PRESS> 0.00000 -1160.46681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1269200 2538.40000 -3823.15638 2038.57866 -5861.73505 298.77951 DYNA PROP> 21.29985 -3801.01221 2097.30371 22.14417 1740.70021 DYNA INTERN> 651.42795 947.04203 0.00000 373.20823 295.62785 DYNA EXTERN> -1870.89077 -3731.55255 0.00000 -2526.59779 0.00000 DYNA PRESS> 0.00000 -1160.46681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269200 UPDECI: Nonbond update at step 1269220 UPDECI: Nonbond update at step 1269240 UPDECI: Nonbond update at step 1269260 UPDECI: Nonbond update at step 1269280 DYNA> 1269300 2538.60000 -3823.89983 2021.37973 -5845.27956 296.25879 DYNA PROP> 21.36035 -3805.06953 2080.61246 18.83030 2672.57109 DYNA INTERN> 661.86788 975.48511 0.00000 369.14513 288.97376 DYNA EXTERN> -1855.90124 -3764.48770 0.00000 -2520.36250 0.00000 DYNA PRESS> 0.00000 -1781.71406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269300 UPDECI: Nonbond update at step 1269320 UPDECI: Nonbond update at step 1269340 UPDECI: Nonbond update at step 1269360 UPDECI: Nonbond update at step 1269380 DYNA> 1269400 2538.80000 -3822.55920 2016.79476 -5839.35396 295.58680 DYNA PROP> 21.55846 -3805.75469 2077.82474 16.80451 3340.24480 DYNA INTERN> 678.12909 927.42629 0.00000 386.45471 306.37158 DYNA EXTERN> -1890.71235 -3705.33342 0.00000 -2541.68985 0.00000 DYNA PRESS> 0.00000 -2226.82987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1269400 2538.80000 -3822.55920 2016.79476 -5839.35396 295.58680 DYNA PROP> 21.55846 -3801.82542 2077.82474 20.73378 3340.24480 DYNA INTERN> 678.12909 927.42629 0.00000 386.45471 306.37158 DYNA EXTERN> -1890.71235 -3705.33342 0.00000 -2541.68985 0.00000 DYNA PRESS> 0.00000 -2226.82987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269400 UPDECI: Nonbond update at step 1269420 UPDECI: Nonbond update at step 1269440 UPDECI: Nonbond update at step 1269460 UPDECI: Nonbond update at step 1269480 DYNA> 1269500 2539.00000 -3826.94607 2032.15076 -5859.09683 297.83742 DYNA PROP> 20.93517 -3806.02218 2089.30485 20.92390 1904.85302 DYNA INTERN> 665.58795 985.36050 0.00000 344.02312 281.09593 DYNA EXTERN> -1889.07517 -3705.69433 0.00000 -2540.39483 0.00000 DYNA PRESS> 0.00000 -1269.90201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269500 UPDECI: Nonbond update at step 1269520 UPDECI: Nonbond update at step 1269540 UPDECI: Nonbond update at step 1269560 UPDECI: Nonbond update at step 1269580 DYNA> 1269600 2539.20000 -3824.98315 2044.29777 -5869.28092 299.61772 DYNA PROP> 21.39996 -3805.33796 2102.65500 19.64519 2420.38961 DYNA INTERN> 677.76571 919.38823 0.00000 385.61757 282.61757 DYNA EXTERN> -1874.13900 -3722.63110 0.00000 -2537.89990 0.00000 DYNA PRESS> 0.00000 -1613.59308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1269600 2539.20000 -3824.98315 2044.29777 -5869.28092 299.61772 DYNA PROP> 21.39996 -3806.24676 2102.65500 18.73639 2420.38961 DYNA INTERN> 677.76571 919.38823 0.00000 385.61757 282.61757 DYNA EXTERN> -1874.13900 -3722.63110 0.00000 -2537.89990 0.00000 DYNA PRESS> 0.00000 -1613.59308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269600 UPDECI: Nonbond update at step 1269620 UPDECI: Nonbond update at step 1269640 UPDECI: Nonbond update at step 1269660 UPDECI: Nonbond update at step 1269680 DYNA> 1269700 2539.40000 -3822.82010 2023.53546 -5846.35556 296.57474 DYNA PROP> 21.51053 -3804.64133 2082.98694 18.17877 2716.69851 DYNA INTERN> 677.62726 934.47679 0.00000 389.78603 289.06052 DYNA EXTERN> -1883.88794 -3735.57883 0.00000 -2517.83939 0.00000 DYNA PRESS> 0.00000 -1811.13234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269700 UPDECI: Nonbond update at step 1269720 UPDECI: Nonbond update at step 1269740 UPDECI: Nonbond update at step 1269760 UPDECI: Nonbond update at step 1269780 DYNA> 1269800 2539.60000 -3824.09869 2032.24197 -5856.34066 297.85079 DYNA PROP> 21.14668 -3803.83939 2090.60868 20.25930 1859.06446 DYNA INTERN> 670.66670 903.21255 0.00000 389.73181 310.44387 DYNA EXTERN> -1870.44932 -3764.32813 0.00000 -2495.61814 0.00000 DYNA PRESS> 0.00000 -1239.37631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1269800 2539.60000 -3824.09869 2032.24197 -5856.34066 297.85079 DYNA PROP> 21.14668 -3800.84438 2090.60868 23.25431 1859.06446 DYNA INTERN> 670.66670 903.21255 0.00000 389.73181 310.44387 DYNA EXTERN> -1870.44932 -3764.32813 0.00000 -2495.61814 0.00000 DYNA PRESS> 0.00000 -1239.37631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269800 UPDECI: Nonbond update at step 1269820 UPDECI: Nonbond update at step 1269840 UPDECI: Nonbond update at step 1269860 UPDECI: Nonbond update at step 1269880 DYNA> 1269900 2539.80000 -3824.02134 2030.81969 -5854.84103 297.64233 DYNA PROP> 21.17560 -3803.40769 2089.15463 20.61365 1200.30459 DYNA INTERN> 670.03171 918.90619 0.00000 402.88354 293.92251 DYNA EXTERN> -1892.28632 -3757.05645 0.00000 -2491.24221 0.00000 DYNA PRESS> 0.00000 -800.20306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1269900 UPDECI: Nonbond update at step 1269920 UPDECI: Nonbond update at step 1269940 UPDECI: Nonbond update at step 1269960 UPDECI: Nonbond update at step 1269980 DYNA> 1270000 2540.00000 -3822.93516 2041.46744 -5864.40260 299.20290 DYNA PROP> 21.39286 -3803.45816 2100.86336 19.47700 1002.70024 DYNA INTERN> 652.22141 928.17014 0.00000 380.39238 304.39680 DYNA EXTERN> -1876.13203 -3735.04839 0.00000 -2518.40289 0.00000 DYNA PRESS> 0.00000 -668.46682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2540.00000 -3824.17038 2032.29057 -5856.46095 297.85791 AVER PROP> 21.29191 -3804.65267 2090.85482 19.51771 2023.47093 AVER INTERN> 666.25304 931.48325 0.00000 375.86059 304.06657 AVER EXTERN> -1874.78737 -3739.12046 0.00000 -2520.21657 0.00000 AVER PRESS> 0.00000 -1348.98062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2540.00000 1.43626 25.47715 26.30749 3.73400 FLUC PROP> 0.25548 0.74793 24.74826 1.37700 769.43222 FLUC INTERN> 18.73913 21.58569 0.00000 14.82937 12.68234 FLUC EXTERN> 19.25750 22.65711 0.00000 15.09700 0.00000 FLUC PRESS> 0.00000 512.95482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.78947591E-04 9.78947591E-04 E AT STEP 0 : -3805.1426 -3805.1426 CORR. COEFFICIENT : 0.37783769 0.37783769 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1270000 2540.00000 -3822.93516 2041.46744 -5864.40260 299.20290 DYNA PROP> 21.39286 -3801.84332 2100.86336 21.09184 1002.70024 DYNA INTERN> 652.22141 928.17014 0.00000 380.39238 304.39680 DYNA EXTERN> -1876.13203 -3735.04839 0.00000 -2518.40289 0.00000 DYNA PRESS> 0.00000 -668.46682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270000 UPDECI: Nonbond update at step 1270020 UPDECI: Nonbond update at step 1270040 UPDECI: Nonbond update at step 1270060 UPDECI: Nonbond update at step 1270080 DYNA> 1270100 2540.20000 -3822.32202 1988.89445 -5811.21646 291.49766 DYNA PROP> 21.54875 -3803.73755 2049.41211 18.58447 2767.09149 DYNA INTERN> 692.67741 945.77778 0.00000 372.78277 310.30038 DYNA EXTERN> -1889.80461 -3713.77386 0.00000 -2529.17633 0.00000 DYNA PRESS> 0.00000 -1844.72766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270100 UPDECI: Nonbond update at step 1270120 UPDECI: Nonbond update at step 1270140 UPDECI: Nonbond update at step 1270160 UPDECI: Nonbond update at step 1270180 DYNA> 1270200 2540.40000 -3822.38994 2005.18445 -5827.57439 293.88517 DYNA PROP> 21.62618 -3803.10459 2065.58116 19.28535 1957.65564 DYNA INTERN> 665.34808 918.46517 0.00000 403.27785 307.53687 DYNA EXTERN> -1845.46588 -3740.48425 0.00000 -2536.25225 0.00000 DYNA PRESS> 0.00000 -1305.10376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1270200 2540.40000 -3822.38994 2005.18445 -5827.57439 293.88517 DYNA PROP> 21.62618 -3795.58450 2065.58116 26.80544 1957.65564 DYNA INTERN> 665.34808 918.46517 0.00000 403.27785 307.53687 DYNA EXTERN> -1845.46588 -3740.48425 0.00000 -2536.25225 0.00000 DYNA PRESS> 0.00000 -1305.10376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270200 UPDECI: Nonbond update at step 1270220 UPDECI: Nonbond update at step 1270240 UPDECI: Nonbond update at step 1270260 UPDECI: Nonbond update at step 1270280 DYNA> 1270300 2540.60000 -3824.50503 2070.67691 -5895.18194 303.48391 DYNA PROP> 21.31556 -3802.81756 2129.24819 21.68747 520.92251 DYNA INTERN> 618.28807 938.35151 0.00000 362.78351 302.32207 DYNA EXTERN> -1836.23274 -3755.78229 0.00000 -2524.91207 0.00000 DYNA PRESS> 0.00000 -347.28167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270300 UPDECI: Nonbond update at step 1270320 UPDECI: Nonbond update at step 1270340 UPDECI: Nonbond update at step 1270360 UPDECI: Nonbond update at step 1270380 DYNA> 1270400 2540.80000 -3821.78937 2050.40340 -5872.19276 300.51257 DYNA PROP> 21.62029 -3803.44459 2111.12477 18.34477 3124.83129 DYNA INTERN> 668.59315 934.11108 0.00000 358.99200 325.00722 DYNA EXTERN> -1874.37647 -3762.96091 0.00000 -2521.55884 0.00000 DYNA PRESS> 0.00000 -2083.22086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1270400 2540.80000 -3821.78937 2050.40340 -5872.19276 300.51257 DYNA PROP> 21.62029 -3801.27939 2111.12477 20.50997 3124.83129 DYNA INTERN> 668.59315 934.11108 0.00000 358.99200 325.00722 DYNA EXTERN> -1874.37647 -3762.96091 0.00000 -2521.55884 0.00000 DYNA PRESS> 0.00000 -2083.22086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270400 UPDECI: Nonbond update at step 1270420 UPDECI: Nonbond update at step 1270440 UPDECI: Nonbond update at step 1270460 UPDECI: Nonbond update at step 1270480 DYNA> 1270500 2541.00000 -3822.90839 2031.76530 -5854.67368 297.78093 DYNA PROP> 21.53133 -3804.04824 2092.30883 18.86015 2850.67924 DYNA INTERN> 667.88134 952.19073 0.00000 374.79014 288.82184 DYNA EXTERN> -1861.95336 -3746.60605 0.00000 -2529.79832 0.00000 DYNA PRESS> 0.00000 -1900.45283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270500 UPDECI: Nonbond update at step 1270520 UPDECI: Nonbond update at step 1270540 UPDECI: Nonbond update at step 1270560 UPDECI: Nonbond update at step 1270580 DYNA> 1270600 2541.20000 -3823.86402 2112.26090 -5936.12492 309.57857 DYNA PROP> 21.40697 -3803.13983 2170.89994 20.72419 2558.49383 DYNA INTERN> 659.45591 881.12490 0.00000 369.38081 294.90486 DYNA EXTERN> -1865.48104 -3747.67552 0.00000 -2527.83485 0.00000 DYNA PRESS> 0.00000 -1705.66255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1270600 2541.20000 -3823.86402 2112.26090 -5936.12492 309.57857 DYNA PROP> 21.40697 -3807.38175 2170.89994 16.48227 2558.49383 DYNA INTERN> 659.45591 881.12490 0.00000 369.38081 294.90486 DYNA EXTERN> -1865.48104 -3747.67552 0.00000 -2527.83485 0.00000 DYNA PRESS> 0.00000 -1705.66255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270600 UPDECI: Nonbond update at step 1270620 UPDECI: Nonbond update at step 1270640 UPDECI: Nonbond update at step 1270660 UPDECI: Nonbond update at step 1270680 DYNA> 1270700 2541.40000 -3823.93629 2029.78923 -5853.72552 297.49131 DYNA PROP> 21.42988 -3803.43745 2088.66037 20.49884 1163.72099 DYNA INTERN> 670.37757 924.70057 0.00000 348.35153 308.08045 DYNA EXTERN> -1872.42374 -3704.78681 0.00000 -2528.02509 0.00000 DYNA PRESS> 0.00000 -775.81399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270700 UPDECI: Nonbond update at step 1270720 UPDECI: Nonbond update at step 1270740 UPDECI: Nonbond update at step 1270760 UPDECI: Nonbond update at step 1270780 DYNA> 1270800 2541.60000 -3822.15226 2016.02562 -5838.17788 295.47408 DYNA PROP> 21.72309 -3804.08276 2077.29958 18.06951 1803.38819 DYNA INTERN> 685.68285 964.72445 0.00000 378.83469 297.74452 DYNA EXTERN> -1880.35652 -3754.57167 0.00000 -2530.23621 0.00000 DYNA PRESS> 0.00000 -1202.25879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1270800 2541.60000 -3822.15226 2016.02562 -5838.17788 295.47408 DYNA PROP> 21.72309 -3799.48570 2077.29958 22.66656 1803.38819 DYNA INTERN> 685.68285 964.72445 0.00000 378.83469 297.74452 DYNA EXTERN> -1880.35652 -3754.57167 0.00000 -2530.23621 0.00000 DYNA PRESS> 0.00000 -1202.25879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270800 UPDECI: Nonbond update at step 1270820 UPDECI: Nonbond update at step 1270840 UPDECI: Nonbond update at step 1270860 UPDECI: Nonbond update at step 1270880 DYNA> 1270900 2541.80000 -3823.86497 2054.11450 -5877.97947 301.05648 DYNA PROP> 21.36746 -3804.02770 2113.24928 19.83727 2619.59985 DYNA INTERN> 678.56531 893.86235 0.00000 388.14618 295.72522 DYNA EXTERN> -1889.93931 -3703.35193 0.00000 -2540.98730 0.00000 DYNA PRESS> 0.00000 -1746.39990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1270900 UPDECI: Nonbond update at step 1270920 UPDECI: Nonbond update at step 1270940 UPDECI: Nonbond update at step 1270960 UPDECI: Nonbond update at step 1270980 DYNA> 1271000 2542.00000 -3822.10048 2018.31317 -5840.41365 295.80935 DYNA PROP> 21.38398 -3802.35511 2077.77398 19.74537 2203.73167 DYNA INTERN> 661.40932 973.81282 0.00000 350.13224 306.17600 DYNA EXTERN> -1869.13182 -3746.09287 0.00000 -2516.71934 0.00000 DYNA PRESS> 0.00000 -1469.15445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2542.00000 -3823.29173 2033.93911 -5857.23084 298.09952 AVER PROP> 21.47619 -3803.46930 2093.40931 19.82243 2195.22759 AVER INTERN> 672.99256 929.85881 0.00000 369.52490 303.50213 AVER EXTERN> -1866.66275 -3737.58473 0.00000 -2528.86176 0.00000 AVER PRESS> 0.00000 -1463.48506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2542.00000 1.14908 24.34269 25.06076 3.56773 FLUC PROP> 0.21795 0.42139 23.67286 1.18507 752.14421 FLUC INTERN> 18.28203 19.19399 0.00000 12.87762 12.46733 FLUC EXTERN> 18.90296 18.50958 0.00000 5.77712 0.00000 FLUC PRESS> 0.00000 501.42947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.48478655E-04 -3.48478655E-04 E AT STEP 0 : -3803.2949 -3803.2949 CORR. COEFFICIENT : -0.23872702 -0.23872702 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1271000 2542.00000 -3822.10048 2018.31317 -5840.41365 295.80935 DYNA PROP> 21.38398 -3802.99146 2077.77398 19.10902 2203.73167 DYNA INTERN> 661.40932 973.81282 0.00000 350.13224 306.17600 DYNA EXTERN> -1869.13182 -3746.09287 0.00000 -2516.71934 0.00000 DYNA PRESS> 0.00000 -1469.15445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271000 UPDECI: Nonbond update at step 1271020 UPDECI: Nonbond update at step 1271040 UPDECI: Nonbond update at step 1271060 UPDECI: Nonbond update at step 1271080 DYNA> 1271100 2542.20000 -3822.37572 2043.51614 -5865.89186 299.50316 DYNA PROP> 21.51639 -3801.97277 2102.77492 20.40295 2754.08454 DYNA INTERN> 674.58016 915.74752 0.00000 377.25754 294.21679 DYNA EXTERN> -1882.50099 -3728.67707 0.00000 -2516.51581 0.00000 DYNA PRESS> 0.00000 -1836.05636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271100 UPDECI: Nonbond update at step 1271120 UPDECI: Nonbond update at step 1271140 UPDECI: Nonbond update at step 1271160 UPDECI: Nonbond update at step 1271180 DYNA> 1271200 2542.40000 -3821.36352 2029.47797 -5850.84149 297.44569 DYNA PROP> 21.70127 -3801.96327 2089.36418 19.40025 2490.26797 DYNA INTERN> 705.34542 926.64661 0.00000 364.73003 312.22227 DYNA EXTERN> -1874.25747 -3769.58517 0.00000 -2515.94317 0.00000 DYNA PRESS> 0.00000 -1660.17865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1271200 2542.40000 -3821.36352 2029.47797 -5850.84149 297.44569 DYNA PROP> 21.70127 -3802.35934 2089.36418 19.00418 2490.26797 DYNA INTERN> 705.34542 926.64661 0.00000 364.73003 312.22227 DYNA EXTERN> -1874.25747 -3769.58517 0.00000 -2515.94317 0.00000 DYNA PRESS> 0.00000 -1660.17865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271200 UPDECI: Nonbond update at step 1271220 UPDECI: Nonbond update at step 1271240 UPDECI: Nonbond update at step 1271260 UPDECI: Nonbond update at step 1271280 DYNA> 1271300 2542.60000 -3821.99744 2036.37062 -5858.36806 298.45589 DYNA PROP> 21.61008 -3802.57521 2096.28565 19.42222 2097.35376 DYNA INTERN> 709.69777 924.22599 0.00000 366.50757 295.15912 DYNA EXTERN> -1894.92490 -3744.61605 0.00000 -2514.41754 0.00000 DYNA PRESS> 0.00000 -1398.23584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271300 UPDECI: Nonbond update at step 1271320 UPDECI: Nonbond update at step 1271340 UPDECI: Nonbond update at step 1271360 UPDECI: Nonbond update at step 1271380 DYNA> 1271400 2542.80000 -3823.95286 2065.28962 -5889.24247 302.69434 DYNA PROP> 21.09353 -3802.56566 2123.77742 21.38720 2097.82009 DYNA INTERN> 649.42978 920.40999 0.00000 372.62728 301.32720 DYNA EXTERN> -1851.15370 -3768.71983 0.00000 -2513.16319 0.00000 DYNA PRESS> 0.00000 -1398.54673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1271400 2542.80000 -3823.95286 2065.28962 -5889.24247 302.69434 DYNA PROP> 21.09353 -3807.52819 2123.77742 16.42467 2097.82009 DYNA INTERN> 649.42978 920.40999 0.00000 372.62728 301.32720 DYNA EXTERN> -1851.15370 -3768.71983 0.00000 -2513.16319 0.00000 DYNA PRESS> 0.00000 -1398.54673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271400 UPDECI: Nonbond update at step 1271420 UPDECI: Nonbond update at step 1271440 UPDECI: Nonbond update at step 1271460 UPDECI: Nonbond update at step 1271480 DYNA> 1271500 2543.00000 -3821.22226 1992.62626 -5813.84851 292.04460 DYNA PROP> 21.64101 -3802.70179 2052.80104 18.52047 599.99460 DYNA INTERN> 691.56471 942.45359 0.00000 374.31147 312.13426 DYNA EXTERN> -1867.20809 -3735.97126 0.00000 -2531.13320 0.00000 DYNA PRESS> 0.00000 -399.99640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271500 UPDECI: Nonbond update at step 1271520 UPDECI: Nonbond update at step 1271540 UPDECI: Nonbond update at step 1271560 UPDECI: Nonbond update at step 1271580 DYNA> 1271600 2543.20000 -3822.69979 2016.54181 -5839.24160 295.54973 DYNA PROP> 21.50373 -3803.16328 2075.84938 19.53651 2811.67098 DYNA INTERN> 686.67054 909.48697 0.00000 374.79740 307.67004 DYNA EXTERN> -1840.86255 -3740.17662 0.00000 -2536.82739 0.00000 DYNA PRESS> 0.00000 -1874.44732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1271600 2543.20000 -3822.69979 2016.54181 -5839.24160 295.54973 DYNA PROP> 21.50373 -3800.33862 2075.84938 22.36117 2811.67098 DYNA INTERN> 686.67054 909.48697 0.00000 374.79740 307.67004 DYNA EXTERN> -1840.86255 -3740.17662 0.00000 -2536.82739 0.00000 DYNA PRESS> 0.00000 -1874.44732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271600 UPDECI: Nonbond update at step 1271620 UPDECI: Nonbond update at step 1271640 UPDECI: Nonbond update at step 1271660 UPDECI: Nonbond update at step 1271680 DYNA> 1271700 2543.40000 -3821.39925 2023.77026 -5845.16951 296.60915 DYNA PROP> 21.55883 -3802.97011 2083.53902 18.42913 1643.99563 DYNA INTERN> 690.10342 921.83101 0.00000 354.95574 297.30973 DYNA EXTERN> -1828.92053 -3750.17170 0.00000 -2530.27719 0.00000 DYNA PRESS> 0.00000 -1095.99709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271700 UPDECI: Nonbond update at step 1271720 UPDECI: Nonbond update at step 1271740 UPDECI: Nonbond update at step 1271760 UPDECI: Nonbond update at step 1271780 DYNA> 1271800 2543.60000 -3823.13859 2061.73179 -5884.87038 302.17289 DYNA PROP> 21.16637 -3802.55820 2120.22439 20.58038 1079.98464 DYNA INTERN> 654.08718 946.60882 0.00000 392.19115 296.42242 DYNA EXTERN> -1884.23554 -3778.58961 0.00000 -2511.35480 0.00000 DYNA PRESS> 0.00000 -719.98976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1271800 2543.60000 -3823.13859 2061.73179 -5884.87038 302.17289 DYNA PROP> 21.16637 -3810.11682 2120.22439 13.02177 1079.98464 DYNA INTERN> 654.08718 946.60882 0.00000 392.19115 296.42242 DYNA EXTERN> -1884.23554 -3778.58961 0.00000 -2511.35480 0.00000 DYNA PRESS> 0.00000 -719.98976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271800 UPDECI: Nonbond update at step 1271820 UPDECI: Nonbond update at step 1271840 UPDECI: Nonbond update at step 1271860 UPDECI: Nonbond update at step 1271880 DYNA> 1271900 2543.80000 -3821.88095 2049.09648 -5870.97743 300.32103 DYNA PROP> 21.46399 -3802.10492 2108.77631 19.77602 1800.83668 DYNA INTERN> 685.47354 909.68872 0.00000 361.45684 288.51129 DYNA EXTERN> -1846.34502 -3755.25528 0.00000 -2514.50751 0.00000 DYNA PRESS> 0.00000 -1200.55779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1271900 UPDECI: Nonbond update at step 1271920 UPDECI: Nonbond update at step 1271940 UPDECI: Nonbond update at step 1271960 UPDECI: Nonbond update at step 1271980 DYNA> 1272000 2544.00000 -3821.92086 2032.29776 -5854.21861 297.85896 DYNA PROP> 21.45847 -3801.66102 2091.62701 20.25984 1167.93081 DYNA INTERN> 672.58065 951.70740 0.00000 361.86238 305.26370 DYNA EXTERN> -1880.95149 -3755.29498 0.00000 -2509.38627 0.00000 DYNA PRESS> 0.00000 -778.62054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2544.00000 -3822.21610 2032.44105 -5854.65715 297.87997 AVER PROP> 21.45957 -3802.41408 2091.84144 19.80202 2022.80322 AVER INTERN> 677.05605 937.63012 0.00000 372.04935 299.14255 AVER EXTERN> -1869.87731 -3750.96826 0.00000 -2519.68966 0.00000 AVER PRESS> 0.00000 -1348.53548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2544.00000 1.22197 24.46679 25.27797 3.58592 FLUC PROP> 0.23577 0.49174 23.73183 1.26163 701.08780 FLUC INTERN> 18.14890 20.04809 0.00000 14.71352 11.08618 FLUC EXTERN> 19.31779 22.27142 0.00000 10.36744 0.00000 FLUC PRESS> 0.00000 467.39187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.92555637E-04 -7.92555637E-04 E AT STEP 0 : -3802.0174 -3802.0174 CORR. COEFFICIENT : -0.46526921 -0.46526921 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1272000 2544.00000 -3821.92086 2032.29776 -5854.21861 297.85896 DYNA PROP> 21.45847 -3797.12512 2091.62701 24.79574 1167.93081 DYNA INTERN> 672.58065 951.70740 0.00000 361.86238 305.26370 DYNA EXTERN> -1880.95149 -3755.29498 0.00000 -2509.38627 0.00000 DYNA PRESS> 0.00000 -778.62054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272000 UPDECI: Nonbond update at step 1272020 UPDECI: Nonbond update at step 1272040 UPDECI: Nonbond update at step 1272060 UPDECI: Nonbond update at step 1272080 DYNA> 1272100 2544.20000 -3822.70688 2053.68156 -5876.38844 300.99303 DYNA PROP> 21.11444 -3801.45843 2112.13240 21.24845 2619.23281 DYNA INTERN> 669.43114 939.91284 0.00000 369.86685 289.77665 DYNA EXTERN> -1860.04526 -3773.04331 0.00000 -2512.28736 0.00000 DYNA PRESS> 0.00000 -1746.15520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272100 UPDECI: Nonbond update at step 1272120 UPDECI: Nonbond update at step 1272140 UPDECI: Nonbond update at step 1272160 UPDECI: Nonbond update at step 1272180 DYNA> 1272200 2544.40000 -3822.38618 1998.86744 -5821.25362 292.95933 DYNA PROP> 21.52213 -3802.70030 2058.83469 19.68588 2502.91163 DYNA INTERN> 671.15317 954.33181 0.00000 361.88049 310.43228 DYNA EXTERN> -1862.32757 -3729.69194 0.00000 -2527.03186 0.00000 DYNA PRESS> 0.00000 -1668.60775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1272200 2544.40000 -3822.38618 1998.86744 -5821.25362 292.95933 DYNA PROP> 21.52213 -3801.24235 2058.83469 21.14383 2502.91163 DYNA INTERN> 671.15317 954.33181 0.00000 361.88049 310.43228 DYNA EXTERN> -1862.32757 -3729.69194 0.00000 -2527.03186 0.00000 DYNA PRESS> 0.00000 -1668.60775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272200 UPDECI: Nonbond update at step 1272220 UPDECI: Nonbond update at step 1272240 UPDECI: Nonbond update at step 1272260 UPDECI: Nonbond update at step 1272280 DYNA> 1272300 2544.60000 -3823.20976 2053.31420 -5876.52396 300.93919 DYNA PROP> 21.49648 -3802.43556 2113.03347 20.77420 2965.25462 DYNA INTERN> 689.43909 947.27804 0.00000 374.94761 294.58376 DYNA EXTERN> -1860.57430 -3792.85648 0.00000 -2529.34166 0.00000 DYNA PRESS> 0.00000 -1976.83642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272300 UPDECI: Nonbond update at step 1272320 UPDECI: Nonbond update at step 1272340 UPDECI: Nonbond update at step 1272360 UPDECI: Nonbond update at step 1272380 DYNA> 1272400 2544.80000 -3821.84385 2004.03781 -5825.88166 293.71711 DYNA PROP> 21.75677 -3802.99420 2065.34465 18.84966 1966.87816 DYNA INTERN> 699.00032 945.16018 0.00000 364.72461 314.93240 DYNA EXTERN> -1862.04264 -3743.97662 0.00000 -2543.67991 0.00000 DYNA PRESS> 0.00000 -1311.25210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1272400 2544.80000 -3821.84385 2004.03781 -5825.88166 293.71711 DYNA PROP> 21.75677 -3799.17332 2065.34465 22.67053 1966.87816 DYNA INTERN> 699.00032 945.16018 0.00000 364.72461 314.93240 DYNA EXTERN> -1862.04264 -3743.97662 0.00000 -2543.67991 0.00000 DYNA PRESS> 0.00000 -1311.25210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272400 UPDECI: Nonbond update at step 1272420 UPDECI: Nonbond update at step 1272440 UPDECI: Nonbond update at step 1272460 UPDECI: Nonbond update at step 1272480 DYNA> 1272500 2545.00000 -3822.28066 2005.76734 -5828.04800 293.97060 DYNA PROP> 21.49344 -3802.29373 2065.29195 19.98692 3110.55754 DYNA INTERN> 688.27912 950.21110 0.00000 373.05093 302.49001 DYNA EXTERN> -1841.43645 -3768.12951 0.00000 -2532.51320 0.00000 DYNA PRESS> 0.00000 -2073.70503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272500 UPDECI: Nonbond update at step 1272520 UPDECI: Nonbond update at step 1272540 UPDECI: Nonbond update at step 1272560 UPDECI: Nonbond update at step 1272580 DYNA> 1272600 2545.20000 -3822.04686 2023.84805 -5845.89491 296.62055 DYNA PROP> 21.50857 -3801.92674 2083.21168 20.12012 2628.71394 DYNA INTERN> 654.87450 959.40729 0.00000 396.96524 313.46063 DYNA EXTERN> -1889.23021 -3761.49441 0.00000 -2519.87796 0.00000 DYNA PRESS> 0.00000 -1752.47596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1272600 2545.20000 -3822.04686 2023.84805 -5845.89491 296.62055 DYNA PROP> 21.50857 -3803.13542 2083.21168 18.91144 2628.71394 DYNA INTERN> 654.87450 959.40729 0.00000 396.96524 313.46063 DYNA EXTERN> -1889.23021 -3761.49441 0.00000 -2519.87796 0.00000 DYNA PRESS> 0.00000 -1752.47596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272600 UPDECI: Nonbond update at step 1272620 UPDECI: Nonbond update at step 1272640 UPDECI: Nonbond update at step 1272660 UPDECI: Nonbond update at step 1272680 DYNA> 1272700 2545.40000 -3821.35883 2016.05541 -5837.41424 295.47844 DYNA PROP> 21.82564 -3802.79038 2077.63573 18.56846 2023.50085 DYNA INTERN> 671.75468 988.54400 0.00000 354.42044 300.25588 DYNA EXTERN> -1828.40514 -3801.04921 0.00000 -2522.93490 0.00000 DYNA PRESS> 0.00000 -1349.00057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272700 UPDECI: Nonbond update at step 1272720 UPDECI: Nonbond update at step 1272740 UPDECI: Nonbond update at step 1272760 UPDECI: Nonbond update at step 1272780 DYNA> 1272800 2545.60000 -3822.03058 2025.32885 -5847.35943 296.83758 DYNA PROP> 21.49984 -3801.92476 2084.68770 20.10582 2204.35832 DYNA INTERN> 674.50577 934.17680 0.00000 375.24133 325.82700 DYNA EXTERN> -1860.56957 -3775.88758 0.00000 -2520.65318 0.00000 DYNA PRESS> 0.00000 -1469.57221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1272800 2545.60000 -3822.03058 2025.32885 -5847.35943 296.83758 DYNA PROP> 21.49984 -3799.10024 2084.68770 22.93035 2204.35832 DYNA INTERN> 674.50577 934.17680 0.00000 375.24133 325.82700 DYNA EXTERN> -1860.56957 -3775.88758 0.00000 -2520.65318 0.00000 DYNA PRESS> 0.00000 -1469.57221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272800 UPDECI: Nonbond update at step 1272820 UPDECI: Nonbond update at step 1272840 UPDECI: Nonbond update at step 1272860 UPDECI: Nonbond update at step 1272880 DYNA> 1272900 2545.80000 -3820.26532 1998.86563 -5819.13095 292.95906 DYNA PROP> 21.54902 -3800.58011 2059.04700 19.68521 3364.42560 DYNA INTERN> 712.09225 934.31246 0.00000 350.01479 321.89702 DYNA EXTERN> -1855.49667 -3767.04467 0.00000 -2514.90613 0.00000 DYNA PRESS> 0.00000 -2242.95040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1272900 UPDECI: Nonbond update at step 1272920 UPDECI: Nonbond update at step 1272940 UPDECI: Nonbond update at step 1272960 UPDECI: Nonbond update at step 1272980 DYNA> 1273000 2546.00000 -3822.25169 2069.18165 -5891.43334 303.26477 DYNA PROP> 21.25395 -3800.35546 2127.68831 21.89622 1563.33141 DYNA INTERN> 647.90655 940.10066 0.00000 365.74619 304.40581 DYNA EXTERN> -1884.38579 -3752.66943 0.00000 -2512.53734 0.00000 DYNA PRESS> 0.00000 -1042.22094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2546.00000 -3821.88722 2037.12985 -5859.01707 298.56717 AVER PROP> 21.48646 -3801.95494 2096.93540 19.93227 2132.88156 AVER INTERN> 676.43301 940.52386 0.00000 369.49117 305.73607 AVER EXTERN> -1860.07322 -3768.48381 0.00000 -2522.64414 0.00000 AVER PRESS> 0.00000 -1421.92104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2546.00000 1.28543 24.28305 24.93397 3.55899 FLUC PROP> 0.22202 0.73553 23.64508 1.15079 758.47172 FLUC INTERN> 17.55991 20.17543 0.00000 11.99055 12.64926 FLUC EXTERN> 18.16026 20.66844 0.00000 10.37417 0.00000 FLUC PRESS> 0.00000 505.64781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.35302544E-03 1.35302544E-03 E AT STEP 0 : -3802.6321 -3802.6321 CORR. COEFFICIENT : 0.53102168 0.53102168 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1273000 2546.00000 -3822.25169 2069.18165 -5891.43334 303.26477 DYNA PROP> 21.25395 -3807.61900 2127.68831 14.63269 1563.33141 DYNA INTERN> 647.90655 940.10066 0.00000 365.74619 304.40581 DYNA EXTERN> -1884.38579 -3752.66943 0.00000 -2512.53734 0.00000 DYNA PRESS> 0.00000 -1042.22094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273000 UPDECI: Nonbond update at step 1273020 UPDECI: Nonbond update at step 1273040 UPDECI: Nonbond update at step 1273060 UPDECI: Nonbond update at step 1273080 DYNA> 1273100 2546.20000 -3821.00590 2032.12900 -5853.13490 297.83423 DYNA PROP> 21.43542 -3799.95354 2092.00637 21.05235 872.21115 DYNA INTERN> 656.58221 945.87604 0.00000 360.77420 312.62792 DYNA EXTERN> -1852.16234 -3782.96114 0.00000 -2493.87179 0.00000 DYNA PRESS> 0.00000 -581.47410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273100 UPDECI: Nonbond update at step 1273120 UPDECI: Nonbond update at step 1273140 UPDECI: Nonbond update at step 1273160 UPDECI: Nonbond update at step 1273180 DYNA> 1273200 2546.40000 -3817.78946 2003.81906 -5821.60851 293.68505 DYNA PROP> 22.07049 -3799.57335 2066.72576 18.21611 889.60103 DYNA INTERN> 684.58485 958.33004 0.00000 360.49605 315.58958 DYNA EXTERN> -1851.79686 -3803.81723 0.00000 -2484.99494 0.00000 DYNA PRESS> 0.00000 -593.06735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1273200 2546.40000 -3817.78946 2003.81906 -5821.60851 293.68505 DYNA PROP> 22.07049 -3794.64656 2066.72576 23.14289 889.60103 DYNA INTERN> 684.58485 958.33004 0.00000 360.49605 315.58958 DYNA EXTERN> -1851.79686 -3803.81723 0.00000 -2484.99494 0.00000 DYNA PRESS> 0.00000 -593.06735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273200 UPDECI: Nonbond update at step 1273220 UPDECI: Nonbond update at step 1273240 UPDECI: Nonbond update at step 1273260 UPDECI: Nonbond update at step 1273280 DYNA> 1273300 2546.60000 -3818.69437 2056.88238 -5875.57675 301.46215 DYNA PROP> 21.93025 -3798.63421 2118.76152 20.06016 2062.92528 DYNA INTERN> 676.77134 934.86523 0.00000 363.45378 290.89525 DYNA EXTERN> -1889.45636 -3745.14718 0.00000 -2506.95881 0.00000 DYNA PRESS> 0.00000 -1375.28352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273300 UPDECI: Nonbond update at step 1273320 UPDECI: Nonbond update at step 1273340 UPDECI: Nonbond update at step 1273360 UPDECI: Nonbond update at step 1273380 DYNA> 1273400 2546.80000 -3819.55450 2080.01322 -5899.56772 304.85227 DYNA PROP> 21.84746 -3799.40129 2141.45537 20.15321 1149.07271 DYNA INTERN> 674.89438 898.97382 0.00000 363.73860 303.32684 DYNA EXTERN> -1896.19165 -3731.20471 0.00000 -2513.10499 0.00000 DYNA PRESS> 0.00000 -766.04847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1273400 2546.80000 -3819.55450 2080.01322 -5899.56772 304.85227 DYNA PROP> 21.84746 -3804.67675 2141.45537 14.87774 1149.07271 DYNA INTERN> 674.89438 898.97382 0.00000 363.73860 303.32684 DYNA EXTERN> -1896.19165 -3731.20471 0.00000 -2513.10499 0.00000 DYNA PRESS> 0.00000 -766.04847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273400 UPDECI: Nonbond update at step 1273420 UPDECI: Nonbond update at step 1273440 UPDECI: Nonbond update at step 1273460 UPDECI: Nonbond update at step 1273480 DYNA> 1273500 2547.00000 -3819.66350 2032.12426 -5851.78776 297.83354 DYNA PROP> 21.68585 -3799.23625 2093.46471 20.42725 2855.51769 DYNA INTERN> 706.81714 923.68237 0.00000 366.88817 293.43506 DYNA EXTERN> -1889.75665 -3750.15252 0.00000 -2502.70132 0.00000 DYNA PRESS> 0.00000 -1903.67846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273500 UPDECI: Nonbond update at step 1273520 UPDECI: Nonbond update at step 1273540 UPDECI: Nonbond update at step 1273560 UPDECI: Nonbond update at step 1273580 DYNA> 1273600 2547.20000 -3820.30215 2011.54164 -5831.84379 294.81689 DYNA PROP> 21.53688 -3799.17471 2072.26764 21.12744 3572.26492 DYNA INTERN> 674.82605 956.62733 0.00000 365.63535 315.21974 DYNA EXTERN> -1908.32054 -3711.92873 0.00000 -2523.90299 0.00000 DYNA PRESS> 0.00000 -2381.50995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1273600 2547.20000 -3820.30215 2011.54164 -5831.84379 294.81689 DYNA PROP> 21.53688 -3803.29510 2072.26764 17.00705 3572.26492 DYNA INTERN> 674.82605 956.62733 0.00000 365.63535 315.21974 DYNA EXTERN> -1908.32054 -3711.92873 0.00000 -2523.90299 0.00000 DYNA PRESS> 0.00000 -2381.50995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273600 UPDECI: Nonbond update at step 1273620 UPDECI: Nonbond update at step 1273640 UPDECI: Nonbond update at step 1273660 UPDECI: Nonbond update at step 1273680 DYNA> 1273700 2547.40000 -3817.01592 1991.39640 -5808.41232 291.86435 DYNA PROP> 22.28785 -3799.46910 2055.79257 17.54682 921.36241 DYNA INTERN> 712.07456 944.60613 0.00000 356.41363 307.82670 DYNA EXTERN> -1863.82970 -3737.74736 0.00000 -2527.75628 0.00000 DYNA PRESS> 0.00000 -614.24161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273700 UPDECI: Nonbond update at step 1273720 UPDECI: Nonbond update at step 1273740 UPDECI: Nonbond update at step 1273760 UPDECI: Nonbond update at step 1273780 DYNA> 1273800 2547.60000 -3821.05150 2040.14554 -5861.19704 299.00916 DYNA PROP> 21.63933 -3799.87369 2101.07183 21.17781 2388.44102 DYNA INTERN> 714.31593 911.87036 0.00000 356.66274 292.40664 DYNA EXTERN> -1884.42477 -3715.95242 0.00000 -2536.07551 0.00000 DYNA PRESS> 0.00000 -1592.29401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1273800 2547.60000 -3821.05150 2040.14554 -5861.19704 299.00916 DYNA PROP> 21.63933 -3794.42674 2101.07183 26.62476 2388.44102 DYNA INTERN> 714.31593 911.87036 0.00000 356.66274 292.40664 DYNA EXTERN> -1884.42477 -3715.95242 0.00000 -2536.07551 0.00000 DYNA PRESS> 0.00000 -1592.29401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273800 UPDECI: Nonbond update at step 1273820 UPDECI: Nonbond update at step 1273840 UPDECI: Nonbond update at step 1273860 UPDECI: Nonbond update at step 1273880 DYNA> 1273900 2547.80000 -3820.77287 2034.39513 -5855.16800 298.16636 DYNA PROP> 21.70107 -3799.72630 2095.55007 21.04657 695.97162 DYNA INTERN> 685.91792 948.87894 0.00000 359.70175 299.21000 DYNA EXTERN> -1873.77856 -3759.35598 0.00000 -2515.74206 0.00000 DYNA PRESS> 0.00000 -463.98108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1273900 UPDECI: Nonbond update at step 1273920 UPDECI: Nonbond update at step 1273940 UPDECI: Nonbond update at step 1273960 UPDECI: Nonbond update at step 1273980 DYNA> 1274000 2548.00000 -3821.48767 2044.48939 -5865.97706 299.64580 DYNA PROP> 21.32343 -3798.89539 2103.59959 22.59228 1762.78932 DYNA INTERN> 661.96918 960.20685 0.00000 383.65908 284.66079 DYNA EXTERN> -1878.87312 -3762.69668 0.00000 -2514.90315 0.00000 DYNA PRESS> 0.00000 -1175.19288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2548.00000 -3819.81575 2031.18701 -5851.00276 297.69617 AVER PROP> 21.75704 -3799.37541 2092.50700 20.44034 2092.30664 AVER INTERN> 688.94888 938.60184 0.00000 362.40280 301.57085 AVER EXTERN> -1881.38764 -3748.67770 0.00000 -2512.46179 0.00000 AVER PRESS> 0.00000 -1394.87110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2548.00000 1.17053 24.31472 25.00803 3.56363 FLUC PROP> 0.21848 0.45509 23.64785 1.19122 886.07179 FLUC INTERN> 19.00362 19.92532 0.00000 10.56882 13.20099 FLUC EXTERN> 19.75019 21.46604 0.00000 12.65668 0.00000 FLUC PRESS> 0.00000 590.71453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.48567351E-05 -4.48567351E-05 E AT STEP 0 : -3799.3530 -3799.3530 CORR. COEFFICIENT : -2.84538334E-02 -2.84538334E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1274000 2548.00000 -3821.48767 2044.48939 -5865.97706 299.64580 DYNA PROP> 21.32343 -3804.26695 2103.59959 17.22072 1762.78932 DYNA INTERN> 661.96918 960.20685 0.00000 383.65908 284.66079 DYNA EXTERN> -1878.87312 -3762.69668 0.00000 -2514.90315 0.00000 DYNA PRESS> 0.00000 -1175.19288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274000 UPDECI: Nonbond update at step 1274020 UPDECI: Nonbond update at step 1274040 UPDECI: Nonbond update at step 1274060 UPDECI: Nonbond update at step 1274080 DYNA> 1274100 2548.20000 -3819.91062 2038.09082 -5858.00143 298.70801 DYNA PROP> 21.67470 -3799.33760 2098.66177 20.57302 2788.21418 DYNA INTERN> 706.71765 929.00050 0.00000 343.99496 278.09665 DYNA EXTERN> -1869.22273 -3721.86608 0.00000 -2524.72239 0.00000 DYNA PRESS> 0.00000 -1858.80945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274100 UPDECI: Nonbond update at step 1274120 UPDECI: Nonbond update at step 1274140 UPDECI: Nonbond update at step 1274160 UPDECI: Nonbond update at step 1274180 DYNA> 1274200 2548.40000 -3818.99819 2021.56391 -5840.56210 296.28578 DYNA PROP> 21.81444 -3799.11345 2083.23560 19.88474 2663.13423 DYNA INTERN> 682.86212 969.36386 0.00000 385.04677 295.19045 DYNA EXTERN> -1893.14892 -3765.63319 0.00000 -2514.24319 0.00000 DYNA PRESS> 0.00000 -1775.42282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1274200 2548.40000 -3818.99819 2021.56391 -5840.56210 296.28578 DYNA PROP> 21.81444 -3795.07730 2083.23560 23.92089 2663.13423 DYNA INTERN> 682.86212 969.36386 0.00000 385.04677 295.19045 DYNA EXTERN> -1893.14892 -3765.63319 0.00000 -2514.24319 0.00000 DYNA PRESS> 0.00000 -1775.42282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274200 UPDECI: Nonbond update at step 1274220 UPDECI: Nonbond update at step 1274240 UPDECI: Nonbond update at step 1274260 UPDECI: Nonbond update at step 1274280 DYNA> 1274300 2548.60000 -3818.19896 2014.02419 -5832.22315 295.18074 DYNA PROP> 21.79080 -3799.19890 2075.75067 19.00006 1132.86180 DYNA INTERN> 699.99186 940.78779 0.00000 369.65331 298.23472 DYNA EXTERN> -1861.80088 -3763.71846 0.00000 -2515.37148 0.00000 DYNA PRESS> 0.00000 -755.24120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274300 UPDECI: Nonbond update at step 1274320 UPDECI: Nonbond update at step 1274340 UPDECI: Nonbond update at step 1274360 UPDECI: Nonbond update at step 1274380 DYNA> 1274400 2548.80000 -3820.00538 2045.32035 -5865.32573 299.76759 DYNA PROP> 21.40237 -3798.98583 2104.80935 21.01955 2633.01047 DYNA INTERN> 682.03216 953.11206 0.00000 368.66039 300.92701 DYNA EXTERN> -1909.00776 -3743.34519 0.00000 -2517.70440 0.00000 DYNA PRESS> 0.00000 -1755.34031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1274400 2548.80000 -3820.00538 2045.32035 -5865.32573 299.76759 DYNA PROP> 21.40237 -3799.90785 2104.80935 20.09753 2633.01047 DYNA INTERN> 682.03216 953.11206 0.00000 368.66039 300.92701 DYNA EXTERN> -1909.00776 -3743.34519 0.00000 -2517.70440 0.00000 DYNA PRESS> 0.00000 -1755.34031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274400 UPDECI: Nonbond update at step 1274420 UPDECI: Nonbond update at step 1274440 UPDECI: Nonbond update at step 1274460 UPDECI: Nonbond update at step 1274480 DYNA> 1274500 2549.00000 -3819.73758 2058.50416 -5878.24174 301.69984 DYNA PROP> 21.59704 -3799.32258 2118.62714 20.41500 1081.42940 DYNA INTERN> 666.62346 949.52393 0.00000 335.36262 300.45101 DYNA EXTERN> -1862.59538 -3748.76167 0.00000 -2518.84571 0.00000 DYNA PRESS> 0.00000 -720.95294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274500 UPDECI: Nonbond update at step 1274520 UPDECI: Nonbond update at step 1274540 UPDECI: Nonbond update at step 1274560 UPDECI: Nonbond update at step 1274580 DYNA> 1274600 2549.20000 -3820.48495 2004.94518 -5825.43013 293.85010 DYNA PROP> 21.40192 -3799.38380 2064.50614 21.10115 490.04715 DYNA INTERN> 682.18729 947.48891 0.00000 371.52158 303.83702 DYNA EXTERN> -1876.49001 -3740.01988 0.00000 -2513.95504 0.00000 DYNA PRESS> 0.00000 -326.69810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1274600 2549.20000 -3820.48495 2004.94518 -5825.43013 293.85010 DYNA PROP> 21.40192 -3807.26168 2064.50614 13.22327 490.04715 DYNA INTERN> 682.18729 947.48891 0.00000 371.52158 303.83702 DYNA EXTERN> -1876.49001 -3740.01988 0.00000 -2513.95504 0.00000 DYNA PRESS> 0.00000 -326.69810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274600 UPDECI: Nonbond update at step 1274620 UPDECI: Nonbond update at step 1274640 UPDECI: Nonbond update at step 1274660 UPDECI: Nonbond update at step 1274680 DYNA> 1274700 2549.40000 -3821.66737 2055.12013 -5876.78750 301.20387 DYNA PROP> 21.41004 -3799.89308 2113.62287 21.77429 -81.62526 DYNA INTERN> 669.97161 911.39202 0.00000 371.36601 285.07987 DYNA EXTERN> -1849.11009 -3749.97208 0.00000 -2515.51484 0.00000 DYNA PRESS> 0.00000 54.41684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274700 UPDECI: Nonbond update at step 1274720 UPDECI: Nonbond update at step 1274740 UPDECI: Nonbond update at step 1274760 UPDECI: Nonbond update at step 1274780 DYNA> 1274800 2549.60000 -3821.08945 2036.12575 -5857.21521 298.42000 DYNA PROP> 21.38119 -3800.14430 2094.80642 20.94515 2291.55465 DYNA INTERN> 665.52885 935.38607 0.00000 405.59884 292.61206 DYNA EXTERN> -1888.90806 -3740.58842 0.00000 -2526.84455 0.00000 DYNA PRESS> 0.00000 -1527.70310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1274800 2549.60000 -3821.08945 2036.12575 -5857.21521 298.42000 DYNA PROP> 21.38119 -3803.94623 2094.80642 17.14323 2291.55465 DYNA INTERN> 665.52885 935.38607 0.00000 405.59884 292.61206 DYNA EXTERN> -1888.90806 -3740.58842 0.00000 -2526.84455 0.00000 DYNA PRESS> 0.00000 -1527.70310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274800 UPDECI: Nonbond update at step 1274820 UPDECI: Nonbond update at step 1274840 UPDECI: Nonbond update at step 1274860 UPDECI: Nonbond update at step 1274880 DYNA> 1274900 2549.80000 -3821.24002 2067.81457 -5889.05459 303.06440 DYNA PROP> 21.42251 -3800.57116 2127.22118 20.66886 2676.18007 DYNA INTERN> 681.28222 925.11320 0.00000 359.58946 305.18864 DYNA EXTERN> -1867.81424 -3755.24546 0.00000 -2537.16842 0.00000 DYNA PRESS> 0.00000 -1784.12005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1274900 UPDECI: Nonbond update at step 1274920 UPDECI: Nonbond update at step 1274940 UPDECI: Nonbond update at step 1274960 UPDECI: Nonbond update at step 1274980 DYNA> 1275000 2550.00000 -3818.76702 2001.19462 -5819.96164 293.30040 DYNA PROP> 21.66393 -3800.64361 2062.41707 18.12342 3689.83371 DYNA INTERN> 700.51131 952.26935 0.00000 376.34099 327.41329 DYNA EXTERN> -1891.90842 -3736.76121 0.00000 -2547.82694 0.00000 DYNA PRESS> 0.00000 -2459.88914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2550.00000 -3819.74173 2037.05754 -5856.79928 298.55657 AVER PROP> 21.58647 -3799.62725 2097.40343 20.11448 2033.30928 AVER INTERN> 682.97838 944.52939 0.00000 366.24488 297.93960 AVER EXTERN> -1883.00377 -3743.63356 0.00000 -2521.85420 0.00000 AVER PRESS> 0.00000 -1355.53952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2550.00000 1.19731 24.69244 25.40114 3.61899 FLUC PROP> 0.23294 0.59670 24.10250 1.20774 754.33294 FLUC INTERN> 17.95961 19.33089 0.00000 12.86639 11.63127 FLUC EXTERN> 14.69752 18.00825 0.00000 7.66242 0.00000 FLUC PRESS> 0.00000 502.88863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.68866931E-03 -1.68866931E-03 E AT STEP 0 : -3798.7821 -3798.7821 CORR. COEFFICIENT : -0.81695180 -0.81695180 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1275000 2550.00000 -3818.76702 2001.19462 -5819.96164 293.30040 DYNA PROP> 21.66393 -3798.46193 2062.41707 20.30510 3689.83371 DYNA INTERN> 700.51131 952.26935 0.00000 376.34099 327.41329 DYNA EXTERN> -1891.90842 -3736.76121 0.00000 -2547.82694 0.00000 DYNA PRESS> 0.00000 -2459.88914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275000 UPDECI: Nonbond update at step 1275020 UPDECI: Nonbond update at step 1275040 UPDECI: Nonbond update at step 1275060 UPDECI: Nonbond update at step 1275080 DYNA> 1275100 2550.20000 -3820.01502 2021.77240 -5841.78742 296.31634 DYNA PROP> 21.57161 -3800.69698 2082.41337 19.31804 2652.15580 DYNA INTERN> 709.40359 954.53164 0.00000 350.80119 280.92009 DYNA EXTERN> -1862.81842 -3725.18915 0.00000 -2549.43636 0.00000 DYNA PRESS> 0.00000 -1768.10386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275100 UPDECI: Nonbond update at step 1275120 UPDECI: Nonbond update at step 1275140 UPDECI: Nonbond update at step 1275160 UPDECI: Nonbond update at step 1275180 DYNA> 1275200 2550.40000 -3820.30675 2043.40170 -5863.70845 299.48639 DYNA PROP> 21.40803 -3800.48303 2102.72708 19.82372 3024.37651 DYNA INTERN> 680.04684 973.35805 0.00000 340.21564 289.23870 DYNA EXTERN> -1863.00717 -3735.34749 0.00000 -2548.21303 0.00000 DYNA PRESS> 0.00000 -2016.25101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1275200 2550.40000 -3820.30675 2043.40170 -5863.70845 299.48639 DYNA PROP> 21.40803 -3803.76244 2102.72708 16.54430 3024.37651 DYNA INTERN> 680.04684 973.35805 0.00000 340.21564 289.23870 DYNA EXTERN> -1863.00717 -3735.34749 0.00000 -2548.21303 0.00000 DYNA PRESS> 0.00000 -2016.25101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275200 UPDECI: Nonbond update at step 1275220 UPDECI: Nonbond update at step 1275240 UPDECI: Nonbond update at step 1275260 UPDECI: Nonbond update at step 1275280 DYNA> 1275300 2550.60000 -3819.83648 2070.73807 -5890.57455 303.49288 DYNA PROP> 21.55842 -3800.15954 2130.48377 19.67694 2851.55073 DYNA INTERN> 690.40501 919.36338 0.00000 347.25762 291.74706 DYNA EXTERN> -1852.13801 -3747.29466 0.00000 -2539.91495 0.00000 DYNA PRESS> 0.00000 -1901.03382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275300 UPDECI: Nonbond update at step 1275320 UPDECI: Nonbond update at step 1275340 UPDECI: Nonbond update at step 1275360 UPDECI: Nonbond update at step 1275380 DYNA> 1275400 2550.80000 -3818.95154 2056.71625 -5875.66778 301.43780 DYNA PROP> 21.45878 -3799.18200 2116.25464 19.76954 2393.56061 DYNA INTERN> 670.31375 962.54878 0.00000 348.85777 303.33046 DYNA EXTERN> -1854.46725 -3777.78328 0.00000 -2528.46801 0.00000 DYNA PRESS> 0.00000 -1595.70707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1275400 2550.80000 -3818.95154 2056.71625 -5875.66778 301.43780 DYNA PROP> 21.45878 -3801.58312 2116.25464 17.36842 2393.56061 DYNA INTERN> 670.31375 962.54878 0.00000 348.85777 303.33046 DYNA EXTERN> -1854.46725 -3777.78328 0.00000 -2528.46801 0.00000 DYNA PRESS> 0.00000 -1595.70707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275400 UPDECI: Nonbond update at step 1275420 UPDECI: Nonbond update at step 1275440 UPDECI: Nonbond update at step 1275460 UPDECI: Nonbond update at step 1275480 DYNA> 1275500 2551.00000 -3818.58640 2019.13662 -5837.72303 295.93003 DYNA PROP> 21.25300 -3798.25512 2078.20980 20.33128 1820.67685 DYNA INTERN> 687.46612 947.92643 0.00000 354.92459 304.28712 DYNA EXTERN> -1869.33245 -3725.42297 0.00000 -2537.57185 0.00000 DYNA PRESS> 0.00000 -1213.78457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275500 UPDECI: Nonbond update at step 1275520 UPDECI: Nonbond update at step 1275540 UPDECI: Nonbond update at step 1275560 UPDECI: Nonbond update at step 1275580 DYNA> 1275600 2551.20000 -3818.48585 2043.41291 -5861.89876 299.48803 DYNA PROP> 21.36704 -3797.93951 2102.59247 20.54634 3043.10752 DYNA INTERN> 679.10851 961.05708 0.00000 354.01711 287.11258 DYNA EXTERN> -1889.97970 -3726.26558 0.00000 -2526.94877 0.00000 DYNA PRESS> 0.00000 -2028.73834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1275600 2551.20000 -3818.48585 2043.41291 -5861.89876 299.48803 DYNA PROP> 21.36704 -3791.04058 2102.59247 27.44527 3043.10752 DYNA INTERN> 679.10851 961.05708 0.00000 354.01711 287.11258 DYNA EXTERN> -1889.97970 -3726.26558 0.00000 -2526.94877 0.00000 DYNA PRESS> 0.00000 -2028.73834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275600 UPDECI: Nonbond update at step 1275620 UPDECI: Nonbond update at step 1275640 UPDECI: Nonbond update at step 1275660 UPDECI: Nonbond update at step 1275680 DYNA> 1275700 2551.40000 -3819.42469 2049.88000 -5869.30469 300.43586 DYNA PROP> 21.29582 -3797.49110 2107.63260 21.93360 2940.74431 DYNA INTERN> 702.89049 893.39831 0.00000 384.59596 294.52691 DYNA EXTERN> -1881.06379 -3729.64744 0.00000 -2534.00513 0.00000 DYNA PRESS> 0.00000 -1960.49621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275700 UPDECI: Nonbond update at step 1275720 UPDECI: Nonbond update at step 1275740 UPDECI: Nonbond update at step 1275760 UPDECI: Nonbond update at step 1275780 DYNA> 1275800 2551.60000 -3816.47086 2019.11373 -5835.58459 295.92668 DYNA PROP> 21.75688 -3797.97683 2079.76065 18.49403 1463.20418 DYNA INTERN> 696.80426 943.37586 0.00000 357.63352 296.23669 DYNA EXTERN> -1861.24050 -3745.47119 0.00000 -2522.92322 0.00000 DYNA PRESS> 0.00000 -975.46945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1275800 2551.60000 -3816.47086 2019.11373 -5835.58459 295.92668 DYNA PROP> 21.75688 -3808.76150 2079.76065 7.70937 1463.20418 DYNA INTERN> 696.80426 943.37586 0.00000 357.63352 296.23669 DYNA EXTERN> -1861.24050 -3745.47119 0.00000 -2522.92322 0.00000 DYNA PRESS> 0.00000 -975.46945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275800 UPDECI: Nonbond update at step 1275820 UPDECI: Nonbond update at step 1275840 UPDECI: Nonbond update at step 1275860 UPDECI: Nonbond update at step 1275880 DYNA> 1275900 2551.80000 -3817.72417 2060.03410 -5877.75827 301.92408 DYNA PROP> 21.43646 -3798.05565 2120.18164 19.66852 2077.41278 DYNA INTERN> 643.04906 939.48273 0.00000 361.03539 325.05491 DYNA EXTERN> -1854.07986 -3766.12989 0.00000 -2526.17061 0.00000 DYNA PRESS> 0.00000 -1384.94186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1275900 UPDECI: Nonbond update at step 1275920 UPDECI: Nonbond update at step 1275940 UPDECI: Nonbond update at step 1275960 UPDECI: Nonbond update at step 1275980 DYNA> 1276000 2552.00000 -3816.61631 1989.76407 -5806.38037 291.62511 DYNA PROP> 21.61572 -3797.99703 2050.20674 18.61928 3184.52237 DYNA INTERN> 697.78388 931.43375 0.00000 377.60345 326.12361 DYNA EXTERN> -1891.32937 -3719.73584 0.00000 -2528.25986 0.00000 DYNA PRESS> 0.00000 -2123.01491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2552.00000 -3818.82996 2035.66707 -5854.49703 298.35278 AVER PROP> 21.45388 -3798.95456 2095.29215 19.87540 2188.27511 AVER INTERN> 681.63196 944.41096 0.00000 361.08987 301.74084 AVER EXTERN> -1864.01903 -3745.71882 0.00000 -2533.63281 0.00000 AVER PRESS> 0.00000 -1458.85007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2552.00000 1.60443 25.61975 26.28422 3.75490 FLUC PROP> 0.20047 1.25283 25.03387 1.10002 812.50623 FLUC INTERN> 17.53384 22.14258 0.00000 11.57869 12.03843 FLUC EXTERN> 18.33477 17.82735 0.00000 9.91497 0.00000 FLUC PRESS> 0.00000 541.67082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.76290745E-03 3.76290745E-03 E AT STEP 0 : -3800.8379 -3800.8379 CORR. COEFFICIENT : 0.86703972 0.86703972 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1276000 2552.00000 -3816.61631 1989.76407 -5806.38037 291.62511 DYNA PROP> 21.61572 -3794.06989 2050.20674 22.54642 3184.52237 DYNA INTERN> 697.78388 931.43375 0.00000 377.60345 326.12361 DYNA EXTERN> -1891.32937 -3719.73584 0.00000 -2528.25986 0.00000 DYNA PRESS> 0.00000 -2123.01491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276000 UPDECI: Nonbond update at step 1276020 UPDECI: Nonbond update at step 1276040 UPDECI: Nonbond update at step 1276060 UPDECI: Nonbond update at step 1276080 DYNA> 1276100 2552.20000 -3819.58168 2075.55777 -5895.13944 304.19927 DYNA PROP> 20.86896 -3796.81854 2133.03220 22.76314 2449.62062 DYNA INTERN> 657.27198 922.95755 0.00000 362.81333 318.21617 DYNA EXTERN> -1920.37248 -3734.49041 0.00000 -2501.53559 0.00000 DYNA PRESS> 0.00000 -1633.08041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276100 UPDECI: Nonbond update at step 1276120 UPDECI: Nonbond update at step 1276140 UPDECI: Nonbond update at step 1276160 UPDECI: Nonbond update at step 1276180 DYNA> 1276200 2552.40000 -3815.61377 2037.11879 -5852.73256 298.56555 DYNA PROP> 21.73730 -3796.51768 2098.39651 19.09609 1432.23869 DYNA INTERN> 670.50325 936.70352 0.00000 376.31822 302.09443 DYNA EXTERN> -1882.87597 -3752.16557 0.00000 -2503.31044 0.00000 DYNA PRESS> 0.00000 -954.82579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1276200 2552.40000 -3815.61377 2037.11879 -5852.73256 298.56555 DYNA PROP> 21.73730 -3795.48844 2098.39651 20.12533 1432.23869 DYNA INTERN> 670.50325 936.70352 0.00000 376.31822 302.09443 DYNA EXTERN> -1882.87597 -3752.16557 0.00000 -2503.31044 0.00000 DYNA PRESS> 0.00000 -954.82579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276200 UPDECI: Nonbond update at step 1276220 UPDECI: Nonbond update at step 1276240 UPDECI: Nonbond update at step 1276260 UPDECI: Nonbond update at step 1276280 DYNA> 1276300 2552.60000 -3816.97007 1992.40585 -5809.37592 292.01230 DYNA PROP> 21.49490 -3796.77771 2052.52134 20.19237 1646.28234 DYNA INTERN> 684.87725 933.25791 0.00000 359.32497 320.72459 DYNA EXTERN> -1890.19220 -3690.07392 0.00000 -2527.29452 0.00000 DYNA PRESS> 0.00000 -1097.52156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276300 UPDECI: Nonbond update at step 1276320 UPDECI: Nonbond update at step 1276340 UPDECI: Nonbond update at step 1276360 UPDECI: Nonbond update at step 1276380 DYNA> 1276400 2552.80000 -3819.08682 2072.95960 -5892.04642 303.81847 DYNA PROP> 21.06280 -3797.50469 2131.31105 21.58213 1580.37880 DYNA INTERN> 647.21698 913.15894 0.00000 368.19909 342.46697 DYNA EXTERN> -1879.83368 -3743.28487 0.00000 -2539.96985 0.00000 DYNA PRESS> 0.00000 -1053.58587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1276400 2552.80000 -3819.08682 2072.95960 -5892.04642 303.81847 DYNA PROP> 21.06280 -3795.10252 2131.31105 23.98429 1580.37880 DYNA INTERN> 647.21698 913.15894 0.00000 368.19909 342.46697 DYNA EXTERN> -1879.83368 -3743.28487 0.00000 -2539.96985 0.00000 DYNA PRESS> 0.00000 -1053.58587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276400 UPDECI: Nonbond update at step 1276420 UPDECI: Nonbond update at step 1276440 UPDECI: Nonbond update at step 1276460 UPDECI: Nonbond update at step 1276480 DYNA> 1276500 2553.00000 -3819.74367 2030.81604 -5850.55971 297.64180 DYNA PROP> 21.43047 -3798.74968 2089.89496 20.99399 2632.10458 DYNA INTERN> 683.49277 924.40120 0.00000 370.36066 294.54133 DYNA EXTERN> -1869.89445 -3698.97686 0.00000 -2554.48437 0.00000 DYNA PRESS> 0.00000 -1754.73639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276500 UPDECI: Nonbond update at step 1276520 UPDECI: Nonbond update at step 1276540 UPDECI: Nonbond update at step 1276560 UPDECI: Nonbond update at step 1276580 DYNA> 1276600 2553.20000 -3816.29901 2026.83044 -5843.12945 297.05766 DYNA PROP> 21.94654 -3798.81186 2089.27408 17.48715 792.77705 DYNA INTERN> 697.06733 946.97161 0.00000 366.14883 303.26555 DYNA EXTERN> -1865.60403 -3745.55908 0.00000 -2545.41964 0.00000 DYNA PRESS> 0.00000 -528.51803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1276600 2553.20000 -3816.29901 2026.83044 -5843.12945 297.05766 DYNA PROP> 21.94654 -3797.57930 2089.27408 18.71970 792.77705 DYNA INTERN> 697.06733 946.97161 0.00000 366.14883 303.26555 DYNA EXTERN> -1865.60403 -3745.55908 0.00000 -2545.41964 0.00000 DYNA PRESS> 0.00000 -528.51803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276600 UPDECI: Nonbond update at step 1276620 UPDECI: Nonbond update at step 1276640 UPDECI: Nonbond update at step 1276660 UPDECI: Nonbond update at step 1276680 DYNA> 1276700 2553.40000 -3817.55475 2039.33787 -5856.89262 298.89078 DYNA PROP> 21.41724 -3797.24355 2099.31922 20.31120 2633.01704 DYNA INTERN> 698.33245 902.85520 0.00000 378.88468 302.93941 DYNA EXTERN> -1848.25947 -3759.39462 0.00000 -2532.25027 0.00000 DYNA PRESS> 0.00000 -1755.34470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276700 UPDECI: Nonbond update at step 1276720 UPDECI: Nonbond update at step 1276740 UPDECI: Nonbond update at step 1276760 UPDECI: Nonbond update at step 1276780 DYNA> 1276800 2553.60000 -3817.72528 2026.38450 -5844.10978 296.99230 DYNA PROP> 21.60017 -3797.45864 2086.38677 20.26664 1571.85810 DYNA INTERN> 691.15817 922.93437 0.00000 380.30461 311.84635 DYNA EXTERN> -1880.11938 -3741.09094 0.00000 -2529.14295 0.00000 DYNA PRESS> 0.00000 -1047.90540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1276800 2553.60000 -3817.72528 2026.38450 -5844.10978 296.99230 DYNA PROP> 21.60017 -3798.66447 2086.38677 19.06080 1571.85810 DYNA INTERN> 691.15817 922.93437 0.00000 380.30461 311.84635 DYNA EXTERN> -1880.11938 -3741.09094 0.00000 -2529.14295 0.00000 DYNA PRESS> 0.00000 -1047.90540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276800 UPDECI: Nonbond update at step 1276820 UPDECI: Nonbond update at step 1276840 UPDECI: Nonbond update at step 1276860 UPDECI: Nonbond update at step 1276880 DYNA> 1276900 2553.80000 -3816.72580 2045.02435 -5861.75015 299.72421 DYNA PROP> 21.44845 -3797.47720 2105.96891 19.24860 2857.93095 DYNA INTERN> 668.74938 952.78092 0.00000 353.28301 315.16757 DYNA EXTERN> -1880.17568 -3731.32289 0.00000 -2540.23246 0.00000 DYNA PRESS> 0.00000 -1905.28730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1276900 UPDECI: Nonbond update at step 1276920 UPDECI: Nonbond update at step 1276940 UPDECI: Nonbond update at step 1276960 UPDECI: Nonbond update at step 1276980 DYNA> 1277000 2554.00000 -3817.54572 2004.95686 -5822.50257 293.85181 DYNA PROP> 21.33820 -3797.19018 2064.71509 20.35554 3851.53190 DYNA INTERN> 673.53924 967.53099 0.00000 353.31675 321.59724 DYNA EXTERN> -1866.75001 -3737.50792 0.00000 -2534.22886 0.00000 DYNA PRESS> 0.00000 -2567.68794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2554.00000 -3817.40580 2031.43430 -5848.84010 297.73241 AVER PROP> 21.51240 -3797.38776 2091.48827 20.01804 2047.62575 AVER INTERN> 680.90768 937.53294 0.00000 368.84887 305.70985 AVER EXTERN> -1877.57176 -3734.67016 0.00000 -2529.59752 0.00000 AVER PRESS> 0.00000 -1365.08383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2554.00000 1.36695 26.83562 27.49175 3.93310 FLUC PROP> 0.23333 0.77654 26.17363 1.25948 733.89538 FLUC INTERN> 18.56596 21.94755 0.00000 13.28549 11.89735 FLUC EXTERN> 18.95809 15.92210 0.00000 16.35452 0.00000 FLUC PRESS> 0.00000 489.26359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.45198403E-04 -5.45198403E-04 E AT STEP 0 : -3797.1149 -3797.1149 CORR. COEFFICIENT : -0.20267615 -0.20267615 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1277000 2554.00000 -3817.54572 2004.95686 -5822.50257 293.85181 DYNA PROP> 21.33820 -3796.68500 2064.71509 20.86072 3851.53190 DYNA INTERN> 673.53924 967.53099 0.00000 353.31675 321.59724 DYNA EXTERN> -1866.75001 -3737.50792 0.00000 -2534.22886 0.00000 DYNA PRESS> 0.00000 -2567.68794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277000 UPDECI: Nonbond update at step 1277020 UPDECI: Nonbond update at step 1277040 UPDECI: Nonbond update at step 1277060 UPDECI: Nonbond update at step 1277080 DYNA> 1277100 2554.20000 -3816.80907 2037.83840 -5854.64747 298.67102 DYNA PROP> 21.28359 -3796.62660 2097.41134 20.18247 1072.89034 DYNA INTERN> 650.29959 920.81368 0.00000 360.02394 336.01065 DYNA EXTERN> -1903.37085 -3694.61898 0.00000 -2523.80549 0.00000 DYNA PRESS> 0.00000 -715.26023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277100 UPDECI: Nonbond update at step 1277120 UPDECI: Nonbond update at step 1277140 UPDECI: Nonbond update at step 1277160 UPDECI: Nonbond update at step 1277180 DYNA> 1277200 2554.40000 -3818.27893 2069.98075 -5888.25968 303.38188 DYNA PROP> 21.26929 -3796.36703 2128.15329 21.91190 1646.64386 DYNA INTERN> 666.72252 908.60611 0.00000 342.50899 311.64128 DYNA EXTERN> -1871.79911 -3730.30226 0.00000 -2515.63721 0.00000 DYNA PRESS> 0.00000 -1097.76258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1277200 2554.40000 -3818.27893 2069.98075 -5888.25968 303.38188 DYNA PROP> 21.26929 -3799.23808 2128.15329 19.04085 1646.64386 DYNA INTERN> 666.72252 908.60611 0.00000 342.50899 311.64128 DYNA EXTERN> -1871.79911 -3730.30226 0.00000 -2515.63721 0.00000 DYNA PRESS> 0.00000 -1097.76258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277200 UPDECI: Nonbond update at step 1277220 UPDECI: Nonbond update at step 1277240 UPDECI: Nonbond update at step 1277260 UPDECI: Nonbond update at step 1277280 DYNA> 1277300 2554.60000 -3817.02751 2031.67154 -5848.69906 297.76718 DYNA PROP> 21.49656 -3796.75341 2091.18275 20.27410 2236.81251 DYNA INTERN> 683.46234 926.09974 0.00000 369.42276 311.06250 DYNA EXTERN> -1899.10369 -3704.41896 0.00000 -2535.22375 0.00000 DYNA PRESS> 0.00000 -1491.20834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277300 UPDECI: Nonbond update at step 1277320 UPDECI: Nonbond update at step 1277340 UPDECI: Nonbond update at step 1277360 UPDECI: Nonbond update at step 1277380 DYNA> 1277400 2554.80000 -3818.54062 2065.86923 -5884.40985 302.77929 DYNA PROP> 21.46900 -3797.31307 2125.27980 21.22755 2569.65302 DYNA INTERN> 686.92330 936.83129 0.00000 361.72673 295.76867 DYNA EXTERN> -1891.37343 -3733.08211 0.00000 -2541.20429 0.00000 DYNA PRESS> 0.00000 -1713.10202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1277400 2554.80000 -3818.54062 2065.86923 -5884.40985 302.77929 DYNA PROP> 21.46900 -3792.14754 2125.27980 26.39307 2569.65302 DYNA INTERN> 686.92330 936.83129 0.00000 361.72673 295.76867 DYNA EXTERN> -1891.37343 -3733.08211 0.00000 -2541.20429 0.00000 DYNA PRESS> 0.00000 -1713.10202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277400 UPDECI: Nonbond update at step 1277420 UPDECI: Nonbond update at step 1277440 UPDECI: Nonbond update at step 1277460 UPDECI: Nonbond update at step 1277480 DYNA> 1277500 2555.00000 -3819.30426 2019.58765 -5838.89192 295.99614 DYNA PROP> 21.20442 -3797.54637 2077.44606 21.75790 2093.37566 DYNA INTERN> 663.64715 913.03124 0.00000 352.98545 338.25022 DYNA EXTERN> -1837.19833 -3718.17752 0.00000 -2551.43012 0.00000 DYNA PRESS> 0.00000 -1395.58377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277500 UPDECI: Nonbond update at step 1277520 UPDECI: Nonbond update at step 1277540 UPDECI: Nonbond update at step 1277560 UPDECI: Nonbond update at step 1277580 DYNA> 1277600 2555.20000 -3817.34735 2024.58680 -5841.93415 296.72883 DYNA PROP> 21.68419 -3798.37003 2085.15053 18.97733 2553.81105 DYNA INTERN> 673.09531 974.01184 0.00000 351.87396 313.04543 DYNA EXTERN> -1895.95478 -3703.33277 0.00000 -2554.67314 0.00000 DYNA PRESS> 0.00000 -1702.54070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1277600 2555.20000 -3817.34735 2024.58680 -5841.93415 296.72883 DYNA PROP> 21.68419 -3795.76459 2085.15053 21.58276 2553.81105 DYNA INTERN> 673.09531 974.01184 0.00000 351.87396 313.04543 DYNA EXTERN> -1895.95478 -3703.33277 0.00000 -2554.67314 0.00000 DYNA PRESS> 0.00000 -1702.54070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277600 UPDECI: Nonbond update at step 1277620 UPDECI: Nonbond update at step 1277640 UPDECI: Nonbond update at step 1277660 UPDECI: Nonbond update at step 1277680 DYNA> 1277700 2555.40000 -3814.95593 1963.60913 -5778.56506 287.79178 DYNA PROP> 22.11847 -3798.56091 2026.38557 16.39502 1859.66405 DYNA INTERN> 688.19655 969.82242 0.00000 373.73660 331.13404 DYNA EXTERN> -1860.65929 -3733.55087 0.00000 -2547.24450 0.00000 DYNA PRESS> 0.00000 -1239.77603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277700 UPDECI: Nonbond update at step 1277720 UPDECI: Nonbond update at step 1277740 UPDECI: Nonbond update at step 1277760 UPDECI: Nonbond update at step 1277780 DYNA> 1277800 2555.60000 -3816.03975 2023.80587 -5839.84561 296.61437 DYNA PROP> 21.61383 -3796.63582 2084.14497 19.40393 2415.92547 DYNA INTERN> 676.54625 946.62631 0.00000 382.29861 299.73662 DYNA EXTERN> -1884.70778 -3723.22461 0.00000 -2537.12102 0.00000 DYNA PRESS> 0.00000 -1610.61698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1277800 2555.60000 -3816.03975 2023.80587 -5839.84561 296.61437 DYNA PROP> 21.61383 -3796.41932 2084.14497 19.62042 2415.92547 DYNA INTERN> 676.54625 946.62631 0.00000 382.29861 299.73662 DYNA EXTERN> -1884.70778 -3723.22461 0.00000 -2537.12102 0.00000 DYNA PRESS> 0.00000 -1610.61698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277800 UPDECI: Nonbond update at step 1277820 UPDECI: Nonbond update at step 1277840 UPDECI: Nonbond update at step 1277860 UPDECI: Nonbond update at step 1277880 DYNA> 1277900 2555.80000 -3817.12055 2015.21034 -5832.33090 295.35459 DYNA PROP> 21.45066 -3796.21239 2074.49104 20.90817 2364.09288 DYNA INTERN> 674.74153 935.99347 0.00000 374.93969 303.34696 DYNA EXTERN> -1867.15685 -3716.94615 0.00000 -2537.24955 0.00000 DYNA PRESS> 0.00000 -1576.06192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1277900 UPDECI: Nonbond update at step 1277920 UPDECI: Nonbond update at step 1277940 UPDECI: Nonbond update at step 1277960 UPDECI: Nonbond update at step 1277980 DYNA> 1278000 2556.00000 -3814.33674 2012.59522 -5826.93196 294.97131 DYNA PROP> 22.01677 -3795.90733 2074.72202 18.42941 1449.48521 DYNA INTERN> 710.15171 947.18329 0.00000 351.78795 303.54568 DYNA EXTERN> -1805.57995 -3799.32324 0.00000 -2534.69739 0.00000 DYNA PRESS> 0.00000 -966.32347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2556.00000 -3816.97703 2029.64903 -5846.62606 297.47076 AVER PROP> 21.52688 -3796.98470 2089.63433 19.99233 2063.85836 AVER INTERN> 681.41749 938.00911 0.00000 360.45930 308.74381 AVER EXTERN> -1866.48916 -3730.79500 0.00000 -2537.97162 0.00000 AVER PRESS> 0.00000 -1375.90558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2556.00000 1.29520 23.63356 24.37999 3.46380 FLUC PROP> 0.21757 0.77997 22.95154 1.17558 804.69217 FLUC INTERN> 17.78873 18.60362 0.00000 11.61822 13.12221 FLUC EXTERN> 19.71737 20.66448 0.00000 10.91488 0.00000 FLUC PRESS> 0.00000 536.46145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.41603008E-05 -6.41603008E-05 E AT STEP 0 : -3796.9526 -3796.9526 CORR. COEFFICIENT : -2.37463280E-02 -2.37463280E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1278000 2556.00000 -3814.33674 2012.59522 -5826.93196 294.97131 DYNA PROP> 22.01677 -3795.42917 2074.72202 18.90757 1449.48521 DYNA INTERN> 710.15171 947.18329 0.00000 351.78795 303.54568 DYNA EXTERN> -1805.57995 -3799.32324 0.00000 -2534.69739 0.00000 DYNA PRESS> 0.00000 -966.32347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278000 UPDECI: Nonbond update at step 1278020 UPDECI: Nonbond update at step 1278040 UPDECI: Nonbond update at step 1278060 UPDECI: Nonbond update at step 1278080 DYNA> 1278100 2556.20000 -3817.33336 2032.97210 -5850.30547 297.95780 DYNA PROP> 21.46747 -3795.71757 2092.12367 21.61580 1552.95207 DYNA INTERN> 667.27041 933.66671 0.00000 353.06758 295.76739 DYNA EXTERN> -1859.00706 -3699.45942 0.00000 -2541.61109 0.00000 DYNA PRESS> 0.00000 -1035.30138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278100 UPDECI: Nonbond update at step 1278120 UPDECI: Nonbond update at step 1278140 UPDECI: Nonbond update at step 1278160 UPDECI: Nonbond update at step 1278180 DYNA> 1278200 2556.40000 -3813.20776 1973.87350 -5787.08125 289.29615 DYNA PROP> 22.23416 -3796.07050 2037.70021 17.13725 2187.01704 DYNA INTERN> 730.81924 943.43350 0.00000 373.97629 304.56851 DYNA EXTERN> -1858.98938 -3743.27356 0.00000 -2537.61585 0.00000 DYNA PRESS> 0.00000 -1458.01136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1278200 2556.40000 -3813.20776 1973.87350 -5787.08125 289.29615 DYNA PROP> 22.23416 -3785.67894 2037.70021 27.52882 2187.01704 DYNA INTERN> 730.81924 943.43350 0.00000 373.97629 304.56851 DYNA EXTERN> -1858.98938 -3743.27356 0.00000 -2537.61585 0.00000 DYNA PRESS> 0.00000 -1458.01136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278200 UPDECI: Nonbond update at step 1278220 UPDECI: Nonbond update at step 1278240 UPDECI: Nonbond update at step 1278260 UPDECI: Nonbond update at step 1278280 DYNA> 1278300 2556.60000 -3817.22020 2023.41316 -5840.63336 296.55681 DYNA PROP> 21.31695 -3795.62250 2083.16034 21.59770 2680.18672 DYNA INTERN> 663.15149 947.73027 0.00000 366.73461 323.41841 DYNA EXTERN> -1838.01725 -3758.23865 0.00000 -2545.41223 0.00000 DYNA PRESS> 0.00000 -1786.79115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278300 UPDECI: Nonbond update at step 1278320 UPDECI: Nonbond update at step 1278340 UPDECI: Nonbond update at step 1278360 UPDECI: Nonbond update at step 1278380 DYNA> 1278400 2556.80000 -3814.13655 1977.98381 -5792.12035 289.89857 DYNA PROP> 22.15081 -3795.45225 2040.28080 18.68430 2310.00932 DYNA INTERN> 710.28516 957.03088 0.00000 380.67159 308.98414 DYNA EXTERN> -1874.71792 -3742.56615 0.00000 -2531.80805 0.00000 DYNA PRESS> 0.00000 -1540.00621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1278400 2556.80000 -3814.13655 1977.98381 -5792.12035 289.89857 DYNA PROP> 22.15081 -3792.69832 2040.28080 21.43823 2310.00932 DYNA INTERN> 710.28516 957.03088 0.00000 380.67159 308.98414 DYNA EXTERN> -1874.71792 -3742.56615 0.00000 -2531.80805 0.00000 DYNA PRESS> 0.00000 -1540.00621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278400 UPDECI: Nonbond update at step 1278420 UPDECI: Nonbond update at step 1278440 UPDECI: Nonbond update at step 1278460 UPDECI: Nonbond update at step 1278480 DYNA> 1278500 2557.00000 -3816.20866 2012.76193 -5828.97059 294.99574 DYNA PROP> 21.66844 -3795.25412 2073.38808 20.95454 2332.06611 DYNA INTERN> 709.60508 920.12928 0.00000 354.68639 312.58801 DYNA EXTERN> -1832.67874 -3771.14148 0.00000 -2522.15913 0.00000 DYNA PRESS> 0.00000 -1554.71074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278500 UPDECI: Nonbond update at step 1278520 UPDECI: Nonbond update at step 1278540 UPDECI: Nonbond update at step 1278560 UPDECI: Nonbond update at step 1278580 DYNA> 1278600 2557.20000 -3816.55039 2045.91290 -5862.46328 299.85444 DYNA PROP> 21.67571 -3795.51912 2106.35469 21.03127 3253.12633 DYNA INTERN> 712.00026 936.69129 0.00000 368.79674 298.02936 DYNA EXTERN> -1910.40729 -3735.18548 0.00000 -2532.38816 0.00000 DYNA PRESS> 0.00000 -2168.75088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1278600 2557.20000 -3816.55039 2045.91290 -5862.46328 299.85444 DYNA PROP> 21.67571 -3792.38568 2106.35469 24.16471 3253.12633 DYNA INTERN> 712.00026 936.69129 0.00000 368.79674 298.02936 DYNA EXTERN> -1910.40729 -3735.18548 0.00000 -2532.38816 0.00000 DYNA PRESS> 0.00000 -2168.75088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278600 UPDECI: Nonbond update at step 1278620 UPDECI: Nonbond update at step 1278640 UPDECI: Nonbond update at step 1278660 UPDECI: Nonbond update at step 1278680 DYNA> 1278700 2557.40000 -3818.64506 2063.76167 -5882.40673 302.47040 DYNA PROP> 21.24178 -3794.89326 2121.75228 23.75180 1449.66925 DYNA INTERN> 665.31544 930.15424 0.00000 377.96895 285.08092 DYNA EXTERN> -1878.38713 -3747.24702 0.00000 -2515.29213 0.00000 DYNA PRESS> 0.00000 -966.44616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278700 UPDECI: Nonbond update at step 1278720 UPDECI: Nonbond update at step 1278740 UPDECI: Nonbond update at step 1278760 UPDECI: Nonbond update at step 1278780 DYNA> 1278800 2557.60000 -3817.45672 2069.01828 -5886.47500 303.24082 DYNA PROP> 21.47012 -3795.23231 2128.47846 22.22441 2454.99001 DYNA INTERN> 675.62298 920.80125 0.00000 354.37453 306.68811 DYNA EXTERN> -1880.82125 -3747.62130 0.00000 -2515.51933 0.00000 DYNA PRESS> 0.00000 -1636.66000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1278800 2557.60000 -3817.45672 2069.01828 -5886.47500 303.24082 DYNA PROP> 21.47012 -3796.22634 2128.47846 21.23039 2454.99001 DYNA INTERN> 675.62298 920.80125 0.00000 354.37453 306.68811 DYNA EXTERN> -1880.82125 -3747.62130 0.00000 -2515.51933 0.00000 DYNA PRESS> 0.00000 -1636.66000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278800 UPDECI: Nonbond update at step 1278820 UPDECI: Nonbond update at step 1278840 UPDECI: Nonbond update at step 1278860 UPDECI: Nonbond update at step 1278880 DYNA> 1278900 2557.80000 -3814.21169 1992.62390 -5806.83559 292.04426 DYNA PROP> 21.95121 -3795.10159 2054.44157 19.11010 3076.27950 DYNA INTERN> 747.22081 930.41424 0.00000 358.93781 317.17283 DYNA EXTERN> -1919.71237 -3710.86166 0.00000 -2530.00726 0.00000 DYNA PRESS> 0.00000 -2050.85300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1278900 UPDECI: Nonbond update at step 1278920 UPDECI: Nonbond update at step 1278940 UPDECI: Nonbond update at step 1278960 UPDECI: Nonbond update at step 1278980 DYNA> 1279000 2558.00000 -3817.24943 2071.58908 -5888.83851 303.61760 DYNA PROP> 21.41668 -3796.24032 2131.00180 21.00911 3056.27919 DYNA INTERN> 660.66227 923.91611 0.00000 371.55116 314.28876 DYNA EXTERN> -1894.42469 -3735.13716 0.00000 -2529.69496 0.00000 DYNA PRESS> 0.00000 -2037.51946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2558.00000 -3815.81918 2030.17108 -5845.99025 297.54727 AVER PROP> 21.67542 -3795.53344 2091.03180 20.28574 2059.51830 AVER INTERN> 688.31780 936.77041 0.00000 367.79618 301.83947 AVER EXTERN> -1866.26604 -3744.73961 0.00000 -2529.70846 0.00000 AVER PRESS> 0.00000 -1373.01220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2558.00000 1.46282 25.16439 26.16037 3.68816 FLUC PROP> 0.27088 0.40937 24.24008 1.56199 718.50937 FLUC INTERN> 19.19857 20.26344 0.00000 13.38700 12.27411 FLUC EXTERN> 21.44449 17.63779 0.00000 10.28508 0.00000 FLUC PRESS> 0.00000 479.00625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.91867059E-04 4.91867059E-04 E AT STEP 0 : -3795.7796 -3795.7796 CORR. COEFFICIENT : 0.34685233 0.34685233 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1279000 2558.00000 -3817.24943 2071.58908 -5888.83851 303.61760 DYNA PROP> 21.41668 -3808.38241 2131.00180 8.86702 3056.27919 DYNA INTERN> 660.66227 923.91611 0.00000 371.55116 314.28876 DYNA EXTERN> -1894.42469 -3735.13716 0.00000 -2529.69496 0.00000 DYNA PRESS> 0.00000 -2037.51946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279000 UPDECI: Nonbond update at step 1279020 UPDECI: Nonbond update at step 1279040 UPDECI: Nonbond update at step 1279060 UPDECI: Nonbond update at step 1279080 DYNA> 1279100 2558.20000 -3817.25323 2053.90467 -5871.15789 301.02573 DYNA PROP> 21.38911 -3796.94873 2113.85103 20.30450 2421.28142 DYNA INTERN> 674.46978 934.00016 0.00000 367.71021 315.58859 DYNA EXTERN> -1880.88148 -3736.10832 0.00000 -2545.93682 0.00000 DYNA PRESS> 0.00000 -1614.18761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279100 UPDECI: Nonbond update at step 1279120 UPDECI: Nonbond update at step 1279140 UPDECI: Nonbond update at step 1279160 UPDECI: Nonbond update at step 1279180 DYNA> 1279200 2558.40000 -3817.07693 2022.15927 -5839.23620 296.37304 DYNA PROP> 21.84744 -3797.62549 2082.93727 19.45143 2340.88577 DYNA INTERN> 700.72775 917.12361 0.00000 364.73596 298.03466 DYNA EXTERN> -1876.61981 -3682.31921 0.00000 -2560.91915 0.00000 DYNA PRESS> 0.00000 -1560.59051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1279200 2558.40000 -3817.07693 2022.15927 -5839.23620 296.37304 DYNA PROP> 21.84744 -3802.52019 2082.93727 14.55673 2340.88577 DYNA INTERN> 700.72775 917.12361 0.00000 364.73596 298.03466 DYNA EXTERN> -1876.61981 -3682.31921 0.00000 -2560.91915 0.00000 DYNA PRESS> 0.00000 -1560.59051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279200 UPDECI: Nonbond update at step 1279220 UPDECI: Nonbond update at step 1279240 UPDECI: Nonbond update at step 1279260 UPDECI: Nonbond update at step 1279280 DYNA> 1279300 2558.60000 -3819.64920 2083.98393 -5903.63313 305.43423 DYNA PROP> 21.17511 -3797.22018 2142.23774 22.42902 1745.02707 DYNA INTERN> 623.18846 925.37839 0.00000 338.92030 324.23849 DYNA EXTERN> -1821.72964 -3739.33425 0.00000 -2554.29488 0.00000 DYNA PRESS> 0.00000 -1163.35138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279300 UPDECI: Nonbond update at step 1279320 UPDECI: Nonbond update at step 1279340 UPDECI: Nonbond update at step 1279360 UPDECI: Nonbond update at step 1279380 DYNA> 1279400 2558.80000 -3818.45499 2019.40163 -5837.85662 295.96887 DYNA PROP> 21.25716 -3797.43957 2078.55082 21.01542 2131.95640 DYNA INTERN> 659.90928 970.06900 0.00000 361.32843 304.83199 DYNA EXTERN> -1842.46132 -3733.90504 0.00000 -2557.62896 0.00000 DYNA PRESS> 0.00000 -1421.30427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1279400 2558.80000 -3818.45499 2019.40163 -5837.85662 295.96887 DYNA PROP> 21.25716 -3801.88218 2078.55082 16.57281 2131.95640 DYNA INTERN> 659.90928 970.06900 0.00000 361.32843 304.83199 DYNA EXTERN> -1842.46132 -3733.90504 0.00000 -2557.62896 0.00000 DYNA PRESS> 0.00000 -1421.30427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279400 UPDECI: Nonbond update at step 1279420 UPDECI: Nonbond update at step 1279440 UPDECI: Nonbond update at step 1279460 UPDECI: Nonbond update at step 1279480 DYNA> 1279500 2559.00000 -3816.81321 2054.65823 -5871.47143 301.13617 DYNA PROP> 21.46417 -3796.96861 2114.48101 19.84460 2736.29474 DYNA INTERN> 672.93471 946.16719 0.00000 342.34567 286.12085 DYNA EXTERN> -1846.27625 -3716.04702 0.00000 -2556.71659 0.00000 DYNA PRESS> 0.00000 -1824.19649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279500 UPDECI: Nonbond update at step 1279520 UPDECI: Nonbond update at step 1279540 UPDECI: Nonbond update at step 1279560 UPDECI: Nonbond update at step 1279580 DYNA> 1279600 2559.20000 -3817.36767 2009.51071 -5826.87838 294.51923 DYNA PROP> 21.39864 -3797.03680 2068.97338 20.33087 3918.95920 DYNA INTERN> 680.31885 927.77140 0.00000 363.47383 322.04776 DYNA EXTERN> -1831.66131 -3738.56270 0.00000 -2550.26621 0.00000 DYNA PRESS> 0.00000 -2612.63946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1279600 2559.20000 -3817.36767 2009.51071 -5826.87838 294.51923 DYNA PROP> 21.39864 -3799.14667 2068.97338 18.22100 3918.95920 DYNA INTERN> 680.31885 927.77140 0.00000 363.47383 322.04776 DYNA EXTERN> -1831.66131 -3738.56270 0.00000 -2550.26621 0.00000 DYNA PRESS> 0.00000 -2612.63946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279600 UPDECI: Nonbond update at step 1279620 UPDECI: Nonbond update at step 1279640 UPDECI: Nonbond update at step 1279660 UPDECI: Nonbond update at step 1279680 DYNA> 1279700 2559.40000 -3819.13446 2027.39516 -5846.52963 297.14043 DYNA PROP> 21.28559 -3797.59694 2085.34001 21.53752 1728.22166 DYNA INTERN> 681.82404 908.53896 0.00000 369.91846 311.18832 DYNA EXTERN> -1843.62668 -3724.36664 0.00000 -2550.00608 0.00000 DYNA PRESS> 0.00000 -1152.14777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279700 UPDECI: Nonbond update at step 1279720 UPDECI: Nonbond update at step 1279740 UPDECI: Nonbond update at step 1279760 UPDECI: Nonbond update at step 1279780 DYNA> 1279800 2559.60000 -3817.03270 2004.75925 -5821.79195 293.82285 DYNA PROP> 21.39390 -3798.55197 2065.32225 18.48073 1380.59578 DYNA INTERN> 639.80901 950.37064 0.00000 394.47795 329.88937 DYNA EXTERN> -1840.79005 -3728.73146 0.00000 -2566.81741 0.00000 DYNA PRESS> 0.00000 -920.39719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1279800 2559.60000 -3817.03270 2004.75925 -5821.79195 293.82285 DYNA PROP> 21.39390 -3801.02637 2065.32225 16.00633 1380.59578 DYNA INTERN> 639.80901 950.37064 0.00000 394.47795 329.88937 DYNA EXTERN> -1840.79005 -3728.73146 0.00000 -2566.81741 0.00000 DYNA PRESS> 0.00000 -920.39719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279800 UPDECI: Nonbond update at step 1279820 UPDECI: Nonbond update at step 1279840 UPDECI: Nonbond update at step 1279860 UPDECI: Nonbond update at step 1279880 DYNA> 1279900 2559.80000 -3820.98895 2052.00198 -5872.99093 300.74687 DYNA PROP> 20.84509 -3797.52024 2108.04322 23.46871 2032.82591 DYNA INTERN> 655.56259 905.26612 0.00000 390.34691 280.14650 DYNA EXTERN> -1838.04433 -3685.67251 0.00000 -2580.59621 0.00000 DYNA PRESS> 0.00000 -1355.21727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1279900 UPDECI: Nonbond update at step 1279920 UPDECI: Nonbond update at step 1279940 UPDECI: Nonbond update at step 1279960 UPDECI: Nonbond update at step 1279980 DYNA> 1280000 2560.00000 -3818.39144 2050.45210 -5868.84354 300.51971 DYNA PROP> 20.94637 -3796.56259 2107.62329 21.82885 1154.56860 DYNA INTERN> 639.48206 942.44548 0.00000 368.24734 284.45929 DYNA EXTERN> -1796.38575 -3743.88835 0.00000 -2563.20361 0.00000 DYNA PRESS> 0.00000 -769.71240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2560.00000 -3817.31438 2029.59617 -5846.91055 297.46301 AVER PROP> 21.44245 -3797.36059 2089.44212 19.95379 2140.73455 AVER INTERN> 674.20117 935.54049 0.00000 365.30081 304.67155 AVER EXTERN> -1843.10854 -3726.18993 0.00000 -2557.32610 0.00000 AVER PRESS> 0.00000 -1427.15637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2560.00000 1.26809 25.60406 26.39525 3.75260 FLUC PROP> 0.24144 0.50254 24.91674 1.29999 657.26751 FLUC INTERN> 19.04242 20.93989 0.00000 14.31884 13.47765 FLUC EXTERN> 21.17809 18.00960 0.00000 11.77787 0.00000 FLUC PRESS> 0.00000 438.17834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.12975020E-04 -8.12975020E-04 E AT STEP 0 : -3796.9537 -3796.9537 CORR. COEFFICIENT : -0.46699487 -0.46699487 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1280000 2560.00000 -3818.39144 2050.45210 -5868.84354 300.51971 DYNA PROP> 20.94637 -3798.24255 2107.62329 20.14889 1154.56860 DYNA INTERN> 639.48206 942.44548 0.00000 368.24734 284.45929 DYNA EXTERN> -1796.38575 -3743.88835 0.00000 -2563.20361 0.00000 DYNA PRESS> 0.00000 -769.71240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280000 UPDECI: Nonbond update at step 1280020 UPDECI: Nonbond update at step 1280040 UPDECI: Nonbond update at step 1280060 UPDECI: Nonbond update at step 1280080 DYNA> 1280100 2560.20000 -3815.84959 2043.05064 -5858.90023 299.43494 DYNA PROP> 21.40314 -3796.83413 2102.55910 19.01545 2489.16722 DYNA INTERN> 679.68424 943.20093 0.00000 347.91218 310.58286 DYNA EXTERN> -1828.14406 -3746.07496 0.00000 -2566.06141 0.00000 DYNA PRESS> 0.00000 -1659.44481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280100 UPDECI: Nonbond update at step 1280120 UPDECI: Nonbond update at step 1280140 UPDECI: Nonbond update at step 1280160 UPDECI: Nonbond update at step 1280180 DYNA> 1280200 2560.40000 -3815.79323 2006.24015 -5822.03338 294.03989 DYNA PROP> 21.60193 -3796.78342 2066.30801 19.00981 1922.51700 DYNA INTERN> 681.62324 946.95304 0.00000 341.64069 301.07815 DYNA EXTERN> -1812.30397 -3721.59728 0.00000 -2559.42726 0.00000 DYNA PRESS> 0.00000 -1281.67800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1280200 2560.40000 -3815.79323 2006.24015 -5822.03338 294.03989 DYNA PROP> 21.60193 -3789.91299 2066.30801 25.88024 1922.51700 DYNA INTERN> 681.62324 946.95304 0.00000 341.64069 301.07815 DYNA EXTERN> -1812.30397 -3721.59728 0.00000 -2559.42726 0.00000 DYNA PRESS> 0.00000 -1281.67800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280200 UPDECI: Nonbond update at step 1280220 UPDECI: Nonbond update at step 1280240 UPDECI: Nonbond update at step 1280260 UPDECI: Nonbond update at step 1280280 DYNA> 1280300 2560.60000 -3817.08002 2062.76426 -5879.84429 302.32422 DYNA PROP> 21.11849 -3796.34914 2120.50796 20.73088 1577.40505 DYNA INTERN> 669.44969 896.94964 0.00000 373.66553 306.78721 DYNA EXTERN> -1870.52409 -3706.57997 0.00000 -2549.59231 0.00000 DYNA PRESS> 0.00000 -1051.60337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280300 UPDECI: Nonbond update at step 1280320 UPDECI: Nonbond update at step 1280340 UPDECI: Nonbond update at step 1280360 UPDECI: Nonbond update at step 1280380 DYNA> 1280400 2560.80000 -3816.48224 2011.39958 -5827.88182 294.79607 DYNA PROP> 21.17997 -3797.01713 2070.31294 19.46511 892.84774 DYNA INTERN> 641.93536 948.73156 0.00000 359.80065 306.80103 DYNA EXTERN> -1820.53221 -3709.82335 0.00000 -2554.79486 0.00000 DYNA PRESS> 0.00000 -595.23182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1280400 2560.80000 -3816.48224 2011.39958 -5827.88182 294.79607 DYNA PROP> 21.17997 -3794.78229 2070.31294 21.69996 892.84774 DYNA INTERN> 641.93536 948.73156 0.00000 359.80065 306.80103 DYNA EXTERN> -1820.53221 -3709.82335 0.00000 -2554.79486 0.00000 DYNA PRESS> 0.00000 -595.23182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280400 UPDECI: Nonbond update at step 1280420 UPDECI: Nonbond update at step 1280440 UPDECI: Nonbond update at step 1280460 UPDECI: Nonbond update at step 1280480 DYNA> 1280500 2561.00000 -3815.77293 2002.45608 -5818.22902 293.48529 DYNA PROP> 21.32310 -3796.66375 2061.61395 19.10918 1675.40953 DYNA INTERN> 671.68715 953.20548 0.00000 372.10649 300.66159 DYNA EXTERN> -1837.68112 -3727.60072 0.00000 -2550.60788 0.00000 DYNA PRESS> 0.00000 -1116.93968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280500 UPDECI: Nonbond update at step 1280520 UPDECI: Nonbond update at step 1280540 UPDECI: Nonbond update at step 1280560 UPDECI: Nonbond update at step 1280580 DYNA> 1280600 2561.20000 -3817.48842 2045.34762 -5862.83604 299.77159 DYNA PROP> 20.98443 -3796.60173 2102.65351 20.88669 2706.39164 DYNA INTERN> 654.96393 936.71959 0.00000 363.58628 299.72155 DYNA EXTERN> -1860.33670 -3702.21221 0.00000 -2555.27848 0.00000 DYNA PRESS> 0.00000 -1804.26109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1280600 2561.20000 -3817.48842 2045.34762 -5862.83604 299.77159 DYNA PROP> 20.98443 -3799.71599 2102.65351 17.77243 2706.39164 DYNA INTERN> 654.96393 936.71959 0.00000 363.58628 299.72155 DYNA EXTERN> -1860.33670 -3702.21221 0.00000 -2555.27848 0.00000 DYNA PRESS> 0.00000 -1804.26109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280600 UPDECI: Nonbond update at step 1280620 UPDECI: Nonbond update at step 1280640 UPDECI: Nonbond update at step 1280660 UPDECI: Nonbond update at step 1280680 DYNA> 1280700 2561.40000 -3814.15053 2038.21592 -5852.36644 298.72634 DYNA PROP> 21.44307 -3795.95737 2098.38001 18.19316 1918.75039 DYNA INTERN> 686.06277 928.74012 0.00000 360.32146 313.32583 DYNA EXTERN> -1849.94644 -3746.53144 0.00000 -2544.33875 0.00000 DYNA PRESS> 0.00000 -1279.16693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280700 UPDECI: Nonbond update at step 1280720 UPDECI: Nonbond update at step 1280740 UPDECI: Nonbond update at step 1280760 UPDECI: Nonbond update at step 1280780 DYNA> 1280800 2561.60000 -3816.03286 2061.33162 -5877.36447 302.11424 DYNA PROP> 21.09699 -3795.33871 2118.85790 20.69414 2487.09669 DYNA INTERN> 679.39202 915.27824 0.00000 371.94993 298.72520 DYNA EXTERN> -1860.19013 -3732.11782 0.00000 -2550.40191 0.00000 DYNA PRESS> 0.00000 -1658.06446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1280800 2561.60000 -3816.03286 2061.33162 -5877.36447 302.11424 DYNA PROP> 21.09699 -3795.24697 2118.85790 20.78588 2487.09669 DYNA INTERN> 679.39202 915.27824 0.00000 371.94993 298.72520 DYNA EXTERN> -1860.19013 -3732.11782 0.00000 -2550.40191 0.00000 DYNA PRESS> 0.00000 -1658.06446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280800 UPDECI: Nonbond update at step 1280820 UPDECI: Nonbond update at step 1280840 UPDECI: Nonbond update at step 1280860 UPDECI: Nonbond update at step 1280880 DYNA> 1280900 2561.80000 -3815.43418 2018.05207 -5833.48625 295.77108 DYNA PROP> 21.19633 -3796.10461 2077.00065 19.32958 1571.10944 DYNA INTERN> 663.05679 958.83741 0.00000 356.94988 305.53297 DYNA EXTERN> -1848.92815 -3729.96959 0.00000 -2538.96556 0.00000 DYNA PRESS> 0.00000 -1047.40629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1280900 UPDECI: Nonbond update at step 1280920 UPDECI: Nonbond update at step 1280940 UPDECI: Nonbond update at step 1280960 UPDECI: Nonbond update at step 1280980 DYNA> 1281000 2562.00000 -3817.90248 2071.74152 -5889.64400 303.63995 DYNA PROP> 20.70208 -3796.57216 2128.31317 21.33032 2010.85249 DYNA INTERN> 638.21218 940.48095 0.00000 363.47533 309.22113 DYNA EXTERN> -1876.51724 -3722.45489 0.00000 -2542.06145 0.00000 DYNA PRESS> 0.00000 -1340.56833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2562.00000 -3815.96652 2031.95795 -5847.92447 297.80916 AVER PROP> 21.23665 -3796.34218 2090.83754 19.62435 2082.74303 AVER INTERN> 666.55843 940.15148 0.00000 362.86269 302.33969 AVER EXTERN> -1845.29301 -3722.42546 0.00000 -2552.11829 0.00000 AVER PRESS> 0.00000 -1388.49535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2562.00000 1.25549 24.62921 25.28514 3.60972 FLUC PROP> 0.23059 0.52993 23.93221 1.23824 692.46444 FLUC INTERN> 18.02342 21.34278 0.00000 11.85845 11.03137 FLUC EXTERN> 21.77942 14.32986 0.00000 9.73118 0.00000 FLUC PRESS> 0.00000 461.64296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.96967680E-04 8.96967680E-04 E AT STEP 0 : -3796.7911 -3796.7911 CORR. COEFFICIENT : 0.48861925 0.48861925 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1281000 2562.00000 -3817.90248 2071.74152 -5889.64400 303.63995 DYNA PROP> 20.70208 -3804.60761 2128.31317 13.29486 2010.85249 DYNA INTERN> 638.21218 940.48095 0.00000 363.47533 309.22113 DYNA EXTERN> -1876.51724 -3722.45489 0.00000 -2542.06145 0.00000 DYNA PRESS> 0.00000 -1340.56833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281000 UPDECI: Nonbond update at step 1281020 UPDECI: Nonbond update at step 1281040 UPDECI: Nonbond update at step 1281060 UPDECI: Nonbond update at step 1281080 DYNA> 1281100 2562.20000 -3815.56388 2018.25719 -5833.82107 295.80114 DYNA PROP> 21.46096 -3796.88385 2077.69832 18.68003 2952.11139 DYNA INTERN> 678.98031 945.68851 0.00000 359.16070 313.51645 DYNA EXTERN> -1858.98484 -3722.69577 0.00000 -2549.48644 0.00000 DYNA PRESS> 0.00000 -1968.07426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281100 UPDECI: Nonbond update at step 1281120 UPDECI: Nonbond update at step 1281140 UPDECI: Nonbond update at step 1281160 UPDECI: Nonbond update at step 1281180 DYNA> 1281200 2562.40000 -3815.53649 2018.54870 -5834.08519 295.84387 DYNA PROP> 21.37231 -3796.48106 2077.37327 19.05542 1733.10844 DYNA INTERN> 687.14139 935.29358 0.00000 355.15285 299.08438 DYNA EXTERN> -1836.57666 -3724.81053 0.00000 -2549.37020 0.00000 DYNA PRESS> 0.00000 -1155.40562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1281200 2562.40000 -3815.53649 2018.54870 -5834.08519 295.84387 DYNA PROP> 21.37231 -3799.75554 2077.37327 15.78095 1733.10844 DYNA INTERN> 687.14139 935.29358 0.00000 355.15285 299.08438 DYNA EXTERN> -1836.57666 -3724.81053 0.00000 -2549.37020 0.00000 DYNA PRESS> 0.00000 -1155.40562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281200 UPDECI: Nonbond update at step 1281220 UPDECI: Nonbond update at step 1281240 UPDECI: Nonbond update at step 1281260 UPDECI: Nonbond update at step 1281280 DYNA> 1281300 2562.60000 -3817.10221 2100.84604 -5917.94825 307.90558 DYNA PROP> 21.18939 -3796.90496 2158.70297 20.19725 3622.53912 DYNA INTERN> 684.72219 908.61514 0.00000 357.42740 281.52543 DYNA EXTERN> -1848.58133 -3741.53031 0.00000 -2560.12677 0.00000 DYNA PRESS> 0.00000 -2415.02608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281300 UPDECI: Nonbond update at step 1281320 UPDECI: Nonbond update at step 1281340 UPDECI: Nonbond update at step 1281360 UPDECI: Nonbond update at step 1281380 DYNA> 1281400 2562.80000 -3813.96728 2000.62731 -5814.59459 293.21726 DYNA PROP> 21.66778 -3796.40537 2061.20820 17.56191 3147.87112 DYNA INTERN> 671.56028 956.07339 0.00000 376.74268 318.57476 DYNA EXTERN> -1854.62743 -3727.69551 0.00000 -2555.22276 0.00000 DYNA PRESS> 0.00000 -2098.58075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1281400 2562.80000 -3813.96728 2000.62731 -5814.59459 293.21726 DYNA PROP> 21.66778 -3797.03125 2061.20820 16.93604 3147.87112 DYNA INTERN> 671.56028 956.07339 0.00000 376.74268 318.57476 DYNA EXTERN> -1854.62743 -3727.69551 0.00000 -2555.22276 0.00000 DYNA PRESS> 0.00000 -2098.58075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281400 UPDECI: Nonbond update at step 1281420 UPDECI: Nonbond update at step 1281440 UPDECI: Nonbond update at step 1281460 UPDECI: Nonbond update at step 1281480 DYNA> 1281500 2563.00000 -3814.40855 2043.70506 -5858.11361 299.53085 DYNA PROP> 21.25013 -3796.02055 2102.87149 18.38799 2234.72132 DYNA INTERN> 676.93519 940.81641 0.00000 362.65262 299.54981 DYNA EXTERN> -1850.66714 -3745.44209 0.00000 -2541.95841 0.00000 DYNA PRESS> 0.00000 -1489.81421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281500 UPDECI: Nonbond update at step 1281520 UPDECI: Nonbond update at step 1281540 UPDECI: Nonbond update at step 1281560 UPDECI: Nonbond update at step 1281580 DYNA> 1281600 2563.20000 -3814.81246 2036.15305 -5850.96551 298.42401 DYNA PROP> 21.35355 -3795.80781 2095.09392 19.00464 2498.53632 DYNA INTERN> 681.08361 938.78310 0.00000 359.95475 298.76176 DYNA EXTERN> -1830.46487 -3750.74847 0.00000 -2548.33540 0.00000 DYNA PRESS> 0.00000 -1665.69088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1281600 2563.20000 -3814.81246 2036.15305 -5850.96551 298.42401 DYNA PROP> 21.35355 -3792.33186 2095.09392 22.48060 2498.53632 DYNA INTERN> 681.08361 938.78310 0.00000 359.95475 298.76176 DYNA EXTERN> -1830.46487 -3750.74847 0.00000 -2548.33540 0.00000 DYNA PRESS> 0.00000 -1665.69088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281600 UPDECI: Nonbond update at step 1281620 UPDECI: Nonbond update at step 1281640 UPDECI: Nonbond update at step 1281660 UPDECI: Nonbond update at step 1281680 DYNA> 1281700 2563.40000 -3814.34445 2021.38338 -5835.72783 296.25932 DYNA PROP> 21.27786 -3795.94439 2080.69529 18.40005 2510.51841 DYNA INTERN> 669.76972 949.53996 0.00000 379.20513 303.98248 DYNA EXTERN> -1841.90135 -3747.65990 0.00000 -2548.66387 0.00000 DYNA PRESS> 0.00000 -1673.67894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281700 UPDECI: Nonbond update at step 1281720 UPDECI: Nonbond update at step 1281740 UPDECI: Nonbond update at step 1281760 UPDECI: Nonbond update at step 1281780 DYNA> 1281800 2563.60000 -3814.59900 2008.88006 -5823.47905 294.42680 DYNA PROP> 21.01686 -3796.04334 2067.72042 18.55565 1408.62255 DYNA INTERN> 657.93214 946.20923 0.00000 380.81814 302.38709 DYNA EXTERN> -1847.34874 -3724.21470 0.00000 -2539.26219 0.00000 DYNA PRESS> 0.00000 -939.08170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1281800 2563.60000 -3814.59900 2008.88006 -5823.47905 294.42680 DYNA PROP> 21.01686 -3796.86532 2067.72042 17.73367 1408.62255 DYNA INTERN> 657.93214 946.20923 0.00000 380.81814 302.38709 DYNA EXTERN> -1847.34874 -3724.21470 0.00000 -2539.26219 0.00000 DYNA PRESS> 0.00000 -939.08170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281800 UPDECI: Nonbond update at step 1281820 UPDECI: Nonbond update at step 1281840 UPDECI: Nonbond update at step 1281860 UPDECI: Nonbond update at step 1281880 DYNA> 1281900 2563.80000 -3816.28403 2064.46686 -5880.75089 302.57375 DYNA PROP> 21.17078 -3795.98270 2122.62747 20.30133 2085.80642 DYNA INTERN> 674.95649 936.36326 0.00000 362.27745 291.50989 DYNA EXTERN> -1842.99202 -3748.03074 0.00000 -2554.83522 0.00000 DYNA PRESS> 0.00000 -1390.53761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1281900 UPDECI: Nonbond update at step 1281920 UPDECI: Nonbond update at step 1281940 UPDECI: Nonbond update at step 1281960 UPDECI: Nonbond update at step 1281980 DYNA> 1282000 2564.00000 -3814.76194 2031.13745 -5845.89939 297.68891 DYNA PROP> 21.26678 -3795.97107 2090.65168 18.79088 1987.34432 DYNA INTERN> 649.10215 960.64950 0.00000 381.88901 307.79914 DYNA EXTERN> -1832.18394 -3758.63586 0.00000 -2554.51939 0.00000 DYNA PRESS> 0.00000 -1324.89621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2564.00000 -3815.60965 2032.71759 -5848.32724 297.92050 AVER PROP> 21.21219 -3796.10087 2091.24450 19.50877 2112.77912 AVER INTERN> 668.21196 946.76678 0.00000 367.55835 301.82025 AVER EXTERN> -1845.25630 -3738.14744 0.00000 -2549.28084 0.00000 AVER PRESS> 0.00000 -1408.51942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2564.00000 1.33751 25.69716 26.60689 3.76624 FLUC PROP> 0.24755 0.46371 24.88262 1.37904 813.48518 FLUC INTERN> 18.45939 20.17094 0.00000 11.64126 12.29200 FLUC EXTERN> 15.09499 14.54023 0.00000 6.24852 0.00000 FLUC PRESS> 0.00000 542.32346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22558834E-03 1.22558834E-03 E AT STEP 0 : -3796.7143 -3796.7143 CORR. COEFFICIENT : 0.76296851 0.76296851 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1282000 2564.00000 -3814.76194 2031.13745 -5845.89939 297.68891 DYNA PROP> 21.26678 -3794.99362 2090.65168 19.76832 1987.34432 DYNA INTERN> 649.10215 960.64950 0.00000 381.88901 307.79914 DYNA EXTERN> -1832.18394 -3758.63586 0.00000 -2554.51939 0.00000 DYNA PRESS> 0.00000 -1324.89621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282000 UPDECI: Nonbond update at step 1282020 UPDECI: Nonbond update at step 1282040 UPDECI: Nonbond update at step 1282060 UPDECI: Nonbond update at step 1282080 DYNA> 1282100 2564.20000 -3813.49643 1999.96054 -5813.45697 293.11954 DYNA PROP> 21.52774 -3795.97704 2060.65730 17.51939 1280.29298 DYNA INTERN> 681.96292 948.07301 0.00000 372.73586 304.38624 DYNA EXTERN> -1825.74418 -3742.97905 0.00000 -2551.89177 0.00000 DYNA PRESS> 0.00000 -853.52865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282100 UPDECI: Nonbond update at step 1282120 UPDECI: Nonbond update at step 1282140 UPDECI: Nonbond update at step 1282160 UPDECI: Nonbond update at step 1282180 DYNA> 1282200 2564.40000 -3814.88071 2042.05618 -5856.93690 299.28918 DYNA PROP> 21.21884 -3795.75637 2101.34846 19.12435 1396.24519 DYNA INTERN> 669.96128 922.91206 0.00000 354.37424 297.98047 DYNA EXTERN> -1829.15706 -3725.66566 0.00000 -2547.34223 0.00000 DYNA PRESS> 0.00000 -930.83013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1282200 2564.40000 -3814.88071 2042.05618 -5856.93690 299.28918 DYNA PROP> 21.21884 -3789.07188 2101.34846 25.80883 1396.24519 DYNA INTERN> 669.96128 922.91206 0.00000 354.37424 297.98047 DYNA EXTERN> -1829.15706 -3725.66566 0.00000 -2547.34223 0.00000 DYNA PRESS> 0.00000 -930.83013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282200 UPDECI: Nonbond update at step 1282220 UPDECI: Nonbond update at step 1282240 UPDECI: Nonbond update at step 1282260 UPDECI: Nonbond update at step 1282280 DYNA> 1282300 2564.60000 -3814.32435 2014.11318 -5828.43753 295.19378 DYNA PROP> 21.47357 -3795.38485 2073.64601 18.93950 1531.84972 DYNA INTERN> 680.85348 916.63862 0.00000 365.50613 302.04345 DYNA EXTERN> -1821.13955 -3731.36286 0.00000 -2540.97681 0.00000 DYNA PRESS> 0.00000 -1021.23314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282300 UPDECI: Nonbond update at step 1282320 UPDECI: Nonbond update at step 1282340 UPDECI: Nonbond update at step 1282360 UPDECI: Nonbond update at step 1282380 DYNA> 1282400 2564.80000 -3814.35934 2041.31309 -5855.67243 299.18028 DYNA PROP> 21.20240 -3794.43685 2100.40101 19.92249 1707.38307 DYNA INTERN> 656.13652 917.73130 0.00000 379.66908 321.90147 DYNA EXTERN> -1868.75785 -3716.92283 0.00000 -2545.43012 0.00000 DYNA PRESS> 0.00000 -1138.25538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1282400 2564.80000 -3814.35934 2041.31309 -5855.67243 299.18028 DYNA PROP> 21.20240 -3790.02489 2100.40101 24.33445 1707.38307 DYNA INTERN> 656.13652 917.73130 0.00000 379.66908 321.90147 DYNA EXTERN> -1868.75785 -3716.92283 0.00000 -2545.43012 0.00000 DYNA PRESS> 0.00000 -1138.25538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282400 UPDECI: Nonbond update at step 1282420 UPDECI: Nonbond update at step 1282440 UPDECI: Nonbond update at step 1282460 UPDECI: Nonbond update at step 1282480 DYNA> 1282500 2565.00000 -3814.52324 2052.50321 -5867.02645 300.82033 DYNA PROP> 21.24320 -3795.22644 2111.98134 19.29680 2100.20050 DYNA INTERN> 623.99300 965.36408 0.00000 368.01222 302.68536 DYNA EXTERN> -1856.37477 -3717.87567 0.00000 -2552.83066 0.00000 DYNA PRESS> 0.00000 -1400.13367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282500 UPDECI: Nonbond update at step 1282520 UPDECI: Nonbond update at step 1282540 UPDECI: Nonbond update at step 1282560 UPDECI: Nonbond update at step 1282580 DYNA> 1282600 2565.20000 -3814.52492 2003.49107 -5818.01599 293.63698 DYNA PROP> 21.60254 -3795.85518 2063.43338 18.66974 2716.03659 DYNA INTERN> 715.39840 928.60564 0.00000 352.00524 318.09056 DYNA EXTERN> -1843.15778 -3731.00320 0.00000 -2557.95485 0.00000 DYNA PRESS> 0.00000 -1810.69106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1282600 2565.20000 -3814.52492 2003.49107 -5818.01599 293.63698 DYNA PROP> 21.60254 -3800.09906 2063.43338 14.42586 2716.03659 DYNA INTERN> 715.39840 928.60564 0.00000 352.00524 318.09056 DYNA EXTERN> -1843.15778 -3731.00320 0.00000 -2557.95485 0.00000 DYNA PRESS> 0.00000 -1810.69106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282600 UPDECI: Nonbond update at step 1282620 UPDECI: Nonbond update at step 1282640 UPDECI: Nonbond update at step 1282660 UPDECI: Nonbond update at step 1282680 DYNA> 1282700 2565.40000 -3814.71891 2024.91786 -5839.63677 296.77735 DYNA PROP> 21.24178 -3795.84868 2084.22262 18.87023 2825.38123 DYNA INTERN> 665.44604 940.15983 0.00000 373.83416 301.57364 DYNA EXTERN> -1820.91916 -3737.19866 0.00000 -2562.53262 0.00000 DYNA PRESS> 0.00000 -1883.58749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282700 UPDECI: Nonbond update at step 1282720 UPDECI: Nonbond update at step 1282740 UPDECI: Nonbond update at step 1282760 UPDECI: Nonbond update at step 1282780 DYNA> 1282800 2565.60000 -3815.24305 2021.29450 -5836.53755 296.24630 DYNA PROP> 21.11681 -3794.97337 2079.11935 20.26968 2250.29393 DYNA INTERN> 661.78105 945.14122 0.00000 377.78302 302.21656 DYNA EXTERN> -1850.73789 -3711.87248 0.00000 -2560.84905 0.00000 DYNA PRESS> 0.00000 -1500.19595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1282800 2565.60000 -3815.24305 2021.29450 -5836.53755 296.24630 DYNA PROP> 21.11681 -3795.33992 2079.11935 19.90313 2250.29393 DYNA INTERN> 661.78105 945.14122 0.00000 377.78302 302.21656 DYNA EXTERN> -1850.73789 -3711.87248 0.00000 -2560.84905 0.00000 DYNA PRESS> 0.00000 -1500.19595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282800 UPDECI: Nonbond update at step 1282820 UPDECI: Nonbond update at step 1282840 UPDECI: Nonbond update at step 1282860 UPDECI: Nonbond update at step 1282880 DYNA> 1282900 2565.80000 -3814.86784 2041.61163 -5856.47946 299.22403 DYNA PROP> 21.23465 -3794.58848 2099.91540 20.27936 3046.21929 DYNA INTERN> 670.07652 938.30261 0.00000 385.14731 287.14105 DYNA EXTERN> -1842.38679 -3743.13883 0.00000 -2551.62133 0.00000 DYNA PRESS> 0.00000 -2030.81286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1282900 UPDECI: Nonbond update at step 1282920 UPDECI: Nonbond update at step 1282940 UPDECI: Nonbond update at step 1282960 UPDECI: Nonbond update at step 1282980 DYNA> 1283000 2566.00000 -3813.72961 1996.65786 -5810.38746 292.63549 DYNA PROP> 21.17437 -3793.99834 2054.82923 19.73127 2359.45215 DYNA INTERN> 668.42666 960.35133 0.00000 372.33133 308.94313 DYNA EXTERN> -1811.71050 -3761.23513 0.00000 -2547.49427 0.00000 DYNA PRESS> 0.00000 -1572.96810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2566.00000 -3814.89195 2033.77505 -5848.66700 298.07548 AVER PROP> 21.22320 -3795.29232 2092.56899 19.59963 2085.54965 AVER INTERN> 666.79535 942.40836 0.00000 369.12544 301.31721 AVER EXTERN> -1842.88772 -3731.93140 0.00000 -2553.49423 0.00000 AVER PRESS> 0.00000 -1390.36643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2566.00000 1.26207 25.26631 26.02529 3.70310 FLUC PROP> 0.22575 0.59436 24.62708 1.21891 825.14206 FLUC INTERN> 18.79086 20.20961 0.00000 12.55573 11.44120 FLUC EXTERN> 17.61662 18.67513 0.00000 7.40529 0.00000 FLUC PRESS> 0.00000 550.09470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.07610883E-03 1.07610883E-03 E AT STEP 0 : -3795.8309 -3795.8309 CORR. COEFFICIENT : 0.52265604 0.52265604 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1283000 2566.00000 -3813.72961 1996.65786 -5810.38746 292.63549 DYNA PROP> 21.17437 -3789.77197 2054.82923 23.95764 2359.45215 DYNA INTERN> 668.42666 960.35133 0.00000 372.33133 308.94313 DYNA EXTERN> -1811.71050 -3761.23513 0.00000 -2547.49427 0.00000 DYNA PRESS> 0.00000 -1572.96810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283000 UPDECI: Nonbond update at step 1283020 UPDECI: Nonbond update at step 1283040 UPDECI: Nonbond update at step 1283060 UPDECI: Nonbond update at step 1283080 DYNA> 1283100 2566.20000 -3812.64124 2017.66705 -5830.30829 295.71465 DYNA PROP> 21.13760 -3793.13669 2075.76962 19.50455 1097.85003 DYNA INTERN> 658.64647 954.74314 0.00000 385.82035 311.59114 DYNA EXTERN> -1840.90251 -3760.90727 0.00000 -2539.29962 0.00000 DYNA PRESS> 0.00000 -731.90002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283100 UPDECI: Nonbond update at step 1283120 UPDECI: Nonbond update at step 1283140 UPDECI: Nonbond update at step 1283160 UPDECI: Nonbond update at step 1283180 DYNA> 1283200 2566.40000 -3811.68898 2043.77294 -5855.46191 299.54080 DYNA PROP> 21.66337 -3794.19695 2104.57198 17.49202 2685.36776 DYNA INTERN> 716.09396 926.75838 0.00000 360.82606 291.45182 DYNA EXTERN> -1836.17556 -3776.45312 0.00000 -2537.96345 0.00000 DYNA PRESS> 0.00000 -1790.24518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1283200 2566.40000 -3811.68898 2043.77294 -5855.46191 299.54080 DYNA PROP> 21.66337 -3792.08695 2104.57198 19.60203 2685.36776 DYNA INTERN> 716.09396 926.75838 0.00000 360.82606 291.45182 DYNA EXTERN> -1836.17556 -3776.45312 0.00000 -2537.96345 0.00000 DYNA PRESS> 0.00000 -1790.24518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283200 UPDECI: Nonbond update at step 1283220 UPDECI: Nonbond update at step 1283240 UPDECI: Nonbond update at step 1283260 UPDECI: Nonbond update at step 1283280 DYNA> 1283300 2566.60000 -3811.57948 1996.74295 -5808.32242 292.64796 DYNA PROP> 21.53651 -3793.81272 2057.65100 17.76675 2223.30896 DYNA INTERN> 675.84189 980.48996 0.00000 357.66544 316.94258 DYNA EXTERN> -1858.01202 -3741.29037 0.00000 -2539.95991 0.00000 DYNA PRESS> 0.00000 -1482.20597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283300 UPDECI: Nonbond update at step 1283320 UPDECI: Nonbond update at step 1283340 UPDECI: Nonbond update at step 1283360 UPDECI: Nonbond update at step 1283380 DYNA> 1283400 2566.80000 -3812.89571 2013.15547 -5826.05118 295.05342 DYNA PROP> 21.25742 -3793.42144 2072.25732 19.47427 1806.01921 DYNA INTERN> 676.29475 949.63878 0.00000 355.21398 291.06636 DYNA EXTERN> -1816.22460 -3746.38684 0.00000 -2535.65361 0.00000 DYNA PRESS> 0.00000 -1204.01281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1283400 2566.80000 -3812.89571 2013.15547 -5826.05118 295.05342 DYNA PROP> 21.25742 -3786.15992 2072.25732 26.73578 1806.01921 DYNA INTERN> 676.29475 949.63878 0.00000 355.21398 291.06636 DYNA EXTERN> -1816.22460 -3746.38684 0.00000 -2535.65361 0.00000 DYNA PRESS> 0.00000 -1204.01281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283400 UPDECI: Nonbond update at step 1283420 UPDECI: Nonbond update at step 1283440 UPDECI: Nonbond update at step 1283460 UPDECI: Nonbond update at step 1283480 DYNA> 1283500 2567.00000 -3811.57297 2003.36937 -5814.94233 293.61914 DYNA PROP> 21.39801 -3793.60596 2063.11890 17.96700 1683.76364 DYNA INTERN> 697.00654 954.71094 0.00000 364.41142 307.36985 DYNA EXTERN> -1854.96961 -3738.97095 0.00000 -2544.50052 0.00000 DYNA PRESS> 0.00000 -1122.50909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283500 UPDECI: Nonbond update at step 1283520 UPDECI: Nonbond update at step 1283540 UPDECI: Nonbond update at step 1283560 UPDECI: Nonbond update at step 1283580 DYNA> 1283600 2567.20000 -3812.36316 2030.75593 -5843.11910 297.63299 DYNA PROP> 21.33526 -3794.16902 2089.91719 18.19414 2071.77665 DYNA INTERN> 695.92451 934.19523 0.00000 364.55974 298.35992 DYNA EXTERN> -1834.86065 -3748.30413 0.00000 -2552.99372 0.00000 DYNA PRESS> 0.00000 -1381.18444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1283600 2567.20000 -3812.36316 2030.75593 -5843.11910 297.63299 DYNA PROP> 21.33526 -3792.16884 2089.91719 20.19432 2071.77665 DYNA INTERN> 695.92451 934.19523 0.00000 364.55974 298.35992 DYNA EXTERN> -1834.86065 -3748.30413 0.00000 -2552.99372 0.00000 DYNA PRESS> 0.00000 -1381.18444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283600 UPDECI: Nonbond update at step 1283620 UPDECI: Nonbond update at step 1283640 UPDECI: Nonbond update at step 1283660 UPDECI: Nonbond update at step 1283680 DYNA> 1283700 2567.40000 -3813.62899 2037.85224 -5851.48123 298.67304 DYNA PROP> 21.18992 -3794.94821 2096.54284 18.68079 881.89723 DYNA INTERN> 643.24196 962.02865 0.00000 385.91742 290.26678 DYNA EXTERN> -1815.88835 -3746.36695 0.00000 -2570.68074 0.00000 DYNA PRESS> 0.00000 -587.93148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283700 UPDECI: Nonbond update at step 1283720 UPDECI: Nonbond update at step 1283740 UPDECI: Nonbond update at step 1283760 UPDECI: Nonbond update at step 1283780 DYNA> 1283800 2567.60000 -3815.02476 2045.19704 -5860.22180 299.74952 DYNA PROP> 20.94547 -3794.43606 2102.63114 20.58870 2726.97046 DYNA INTERN> 686.11551 921.62932 0.00000 360.48635 282.11822 DYNA EXTERN> -1855.01813 -3691.00584 0.00000 -2564.54724 0.00000 DYNA PRESS> 0.00000 -1817.98031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1283800 2567.60000 -3815.02476 2045.19704 -5860.22180 299.74952 DYNA PROP> 20.94547 -3790.43156 2102.63114 24.59320 2726.97046 DYNA INTERN> 686.11551 921.62932 0.00000 360.48635 282.11822 DYNA EXTERN> -1855.01813 -3691.00584 0.00000 -2564.54724 0.00000 DYNA PRESS> 0.00000 -1817.98031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283800 UPDECI: Nonbond update at step 1283820 UPDECI: Nonbond update at step 1283840 UPDECI: Nonbond update at step 1283860 UPDECI: Nonbond update at step 1283880 DYNA> 1283900 2567.80000 -3815.94400 2008.10333 -5824.04733 294.31296 DYNA PROP> 21.01691 -3794.95316 2065.10592 20.99084 2175.93604 DYNA INTERN> 649.96648 930.50071 0.00000 378.01784 303.62753 DYNA EXTERN> -1805.39705 -3712.37854 0.00000 -2568.38430 0.00000 DYNA PRESS> 0.00000 -1450.62403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1283900 UPDECI: Nonbond update at step 1283920 UPDECI: Nonbond update at step 1283940 UPDECI: Nonbond update at step 1283960 UPDECI: Nonbond update at step 1283980 DYNA> 1284000 2568.00000 -3813.93944 2009.77773 -5823.71716 294.55837 DYNA PROP> 21.36070 -3794.90404 2069.57913 19.03540 2466.76294 DYNA INTERN> 692.02215 922.32447 0.00000 376.44953 306.17393 DYNA EXTERN> -1838.14447 -3716.72464 0.00000 -2565.81814 0.00000 DYNA PRESS> 0.00000 -1644.50863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2568.00000 -3813.55944 2033.47210 -5847.03154 298.03108 AVER PROP> 21.18299 -3794.06658 2091.95604 19.49286 2132.23825 AVER INTERN> 667.46359 944.07242 0.00000 368.41942 302.26594 AVER EXTERN> -1839.84967 -3737.12020 0.00000 -2552.28304 0.00000 AVER PRESS> 0.00000 -1421.49216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2568.00000 1.32378 24.94501 25.61883 3.65601 FLUC PROP> 0.22744 0.68919 24.25405 1.25780 753.79229 FLUC INTERN> 18.35510 21.20024 0.00000 13.06868 12.55021 FLUC EXTERN> 21.95186 25.70249 0.00000 12.64678 0.00000 FLUC PRESS> 0.00000 502.52819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.81610862E-03 -1.81610862E-03 E AT STEP 0 : -3793.1576 -3793.1576 CORR. COEFFICIENT : -0.76069466 -0.76069466 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1284000 2568.00000 -3813.93944 2009.77773 -5823.71716 294.55837 DYNA PROP> 21.36070 -3793.37179 2069.57913 20.56765 2466.76294 DYNA INTERN> 692.02215 922.32447 0.00000 376.44953 306.17393 DYNA EXTERN> -1838.14447 -3716.72464 0.00000 -2565.81814 0.00000 DYNA PRESS> 0.00000 -1644.50863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284000 UPDECI: Nonbond update at step 1284020 UPDECI: Nonbond update at step 1284040 UPDECI: Nonbond update at step 1284060 UPDECI: Nonbond update at step 1284080 DYNA> 1284100 2568.20000 -3814.34623 2053.40293 -5867.74917 300.95219 DYNA PROP> 21.35041 -3794.10636 2112.91451 20.23987 2356.97920 DYNA INTERN> 646.67007 958.96963 0.00000 370.35215 292.33040 DYNA EXTERN> -1840.23939 -3745.75530 0.00000 -2550.07672 0.00000 DYNA PRESS> 0.00000 -1571.31946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284100 UPDECI: Nonbond update at step 1284120 UPDECI: Nonbond update at step 1284140 UPDECI: Nonbond update at step 1284160 UPDECI: Nonbond update at step 1284180 DYNA> 1284200 2568.40000 -3811.94910 2019.66412 -5831.61322 296.00734 DYNA PROP> 21.54955 -3793.23758 2079.96343 18.71152 2442.70332 DYNA INTERN> 683.87243 947.23041 0.00000 371.71709 287.72745 DYNA EXTERN> -1853.94007 -3720.42774 0.00000 -2547.79278 0.00000 DYNA PRESS> 0.00000 -1628.46888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1284200 2568.40000 -3811.94910 2019.66412 -5831.61322 296.00734 DYNA PROP> 21.54955 -3793.36551 2079.96343 18.58359 2442.70332 DYNA INTERN> 683.87243 947.23041 0.00000 371.71709 287.72745 DYNA EXTERN> -1853.94007 -3720.42774 0.00000 -2547.79278 0.00000 DYNA PRESS> 0.00000 -1628.46888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284200 UPDECI: Nonbond update at step 1284220 UPDECI: Nonbond update at step 1284240 UPDECI: Nonbond update at step 1284260 UPDECI: Nonbond update at step 1284280 DYNA> 1284300 2568.60000 -3812.30464 2052.23124 -5864.53589 300.78047 DYNA PROP> 21.29399 -3792.69948 2111.96178 19.60517 2836.08746 DYNA INTERN> 672.04752 917.11906 0.00000 368.46053 290.72538 DYNA EXTERN> -1809.53052 -3770.98673 0.00000 -2532.37113 0.00000 DYNA PRESS> 0.00000 -1890.72497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284300 UPDECI: Nonbond update at step 1284320 UPDECI: Nonbond update at step 1284340 UPDECI: Nonbond update at step 1284360 UPDECI: Nonbond update at step 1284380 DYNA> 1284400 2568.80000 -3813.58363 2003.57442 -5817.15805 293.64920 DYNA PROP> 21.20015 -3793.36752 2062.28388 20.21611 2522.31808 DYNA INTERN> 672.89609 955.38216 0.00000 375.80664 298.54367 DYNA EXTERN> -1831.34636 -3736.46822 0.00000 -2551.97202 0.00000 DYNA PRESS> 0.00000 -1681.54539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1284400 2568.80000 -3813.58363 2003.57442 -5817.15805 293.64920 DYNA PROP> 21.20015 -3792.88245 2062.28388 20.70117 2522.31808 DYNA INTERN> 672.89609 955.38216 0.00000 375.80664 298.54367 DYNA EXTERN> -1831.34636 -3736.46822 0.00000 -2551.97202 0.00000 DYNA PRESS> 0.00000 -1681.54539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284400 UPDECI: Nonbond update at step 1284420 UPDECI: Nonbond update at step 1284440 UPDECI: Nonbond update at step 1284460 UPDECI: Nonbond update at step 1284480 DYNA> 1284500 2569.00000 -3811.37853 2036.03095 -5847.40949 298.40611 DYNA PROP> 21.64616 -3793.39191 2096.81660 17.98663 1940.73484 DYNA INTERN> 703.38855 912.20451 0.00000 365.23190 285.27152 DYNA EXTERN> -1853.40519 -3712.66346 0.00000 -2547.43732 0.00000 DYNA PRESS> 0.00000 -1293.82323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284500 UPDECI: Nonbond update at step 1284520 UPDECI: Nonbond update at step 1284540 UPDECI: Nonbond update at step 1284560 UPDECI: Nonbond update at step 1284580 DYNA> 1284600 2569.20000 -3812.08059 2017.52122 -5829.60181 295.69328 DYNA PROP> 21.44700 -3793.36957 2077.57848 18.71103 2740.44877 DYNA INTERN> 681.21237 968.97532 0.00000 364.33816 306.88797 DYNA EXTERN> -1919.70036 -3677.83063 0.00000 -2553.48465 0.00000 DYNA PRESS> 0.00000 -1826.96584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1284600 2569.20000 -3812.08059 2017.52122 -5829.60181 295.69328 DYNA PROP> 21.44700 -3793.62688 2077.57848 18.45372 2740.44877 DYNA INTERN> 681.21237 968.97532 0.00000 364.33816 306.88797 DYNA EXTERN> -1919.70036 -3677.83063 0.00000 -2553.48465 0.00000 DYNA PRESS> 0.00000 -1826.96584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284600 UPDECI: Nonbond update at step 1284620 UPDECI: Nonbond update at step 1284640 UPDECI: Nonbond update at step 1284660 UPDECI: Nonbond update at step 1284680 DYNA> 1284700 2569.40000 -3812.72160 2053.24655 -5865.96815 300.92927 DYNA PROP> 21.35923 -3792.70301 2112.59942 20.01859 2117.78684 DYNA INTERN> 667.80800 938.67883 0.00000 367.91736 292.16718 DYNA EXTERN> -1836.81052 -3747.18849 0.00000 -2548.54050 0.00000 DYNA PRESS> 0.00000 -1411.85789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284700 UPDECI: Nonbond update at step 1284720 UPDECI: Nonbond update at step 1284740 UPDECI: Nonbond update at step 1284760 UPDECI: Nonbond update at step 1284780 DYNA> 1284800 2569.60000 -3812.22364 2019.04713 -5831.27077 295.91692 DYNA PROP> 21.19372 -3792.32049 2077.78595 19.90315 1305.41552 DYNA INTERN> 663.16508 970.49414 0.00000 370.51571 292.17618 DYNA EXTERN> -1812.99477 -3766.10585 0.00000 -2548.52126 0.00000 DYNA PRESS> 0.00000 -870.27701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1284800 2569.60000 -3812.22364 2019.04713 -5831.27077 295.91692 DYNA PROP> 21.19372 -3789.98336 2077.78595 22.24028 1305.41552 DYNA INTERN> 663.16508 970.49414 0.00000 370.51571 292.17618 DYNA EXTERN> -1812.99477 -3766.10585 0.00000 -2548.52126 0.00000 DYNA PRESS> 0.00000 -870.27701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284800 UPDECI: Nonbond update at step 1284820 UPDECI: Nonbond update at step 1284840 UPDECI: Nonbond update at step 1284860 UPDECI: Nonbond update at step 1284880 DYNA> 1284900 2569.80000 -3811.41874 2026.58796 -5838.00670 297.02212 DYNA PROP> 21.54346 -3792.65277 2086.70532 18.76597 2779.17861 DYNA INTERN> 695.00105 926.19875 0.00000 372.58618 298.22620 DYNA EXTERN> -1858.29335 -3724.96757 0.00000 -2546.75796 0.00000 DYNA PRESS> 0.00000 -1852.78574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1284900 UPDECI: Nonbond update at step 1284920 UPDECI: Nonbond update at step 1284940 UPDECI: Nonbond update at step 1284960 UPDECI: Nonbond update at step 1284980 DYNA> 1285000 2570.00000 -3812.41972 2061.21881 -5873.63853 302.09771 DYNA PROP> 21.03972 -3792.29153 2119.67074 20.12819 2743.99962 DYNA INTERN> 630.48527 982.70650 0.00000 361.07401 290.40782 DYNA EXTERN> -1842.82677 -3754.51610 0.00000 -2540.96926 0.00000 DYNA PRESS> 0.00000 -1829.33308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2570.00000 -3812.77698 2033.27111 -5846.04809 298.00162 AVER PROP> 21.32742 -3793.02064 2092.54581 19.75634 2078.97589 AVER INTERN> 672.39153 943.34842 0.00000 368.41278 294.80188 AVER EXTERN> -1847.21966 -3729.82492 0.00000 -2547.95811 0.00000 AVER PRESS> 0.00000 -1385.98392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2570.00000 1.14385 24.66297 25.21052 3.61467 FLUC PROP> 0.20556 0.57198 24.10928 1.05657 769.99914 FLUC INTERN> 18.62422 21.56261 0.00000 11.58289 10.65169 FLUC EXTERN> 17.66122 17.83057 0.00000 6.87971 0.00000 FLUC PRESS> 0.00000 513.33276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.47469222E-03 1.47469222E-03 E AT STEP 0 : -3793.7587 -3793.7587 CORR. COEFFICIENT : 0.74426445 0.74426445 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1285000 2570.00000 -3812.41972 2061.21881 -5873.63853 302.09771 DYNA PROP> 21.03972 -3797.80714 2119.67074 14.61258 2743.99962 DYNA INTERN> 630.48527 982.70650 0.00000 361.07401 290.40782 DYNA EXTERN> -1842.82677 -3754.51610 0.00000 -2540.96926 0.00000 DYNA PRESS> 0.00000 -1829.33308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285000 UPDECI: Nonbond update at step 1285020 UPDECI: Nonbond update at step 1285040 UPDECI: Nonbond update at step 1285060 UPDECI: Nonbond update at step 1285080 DYNA> 1285100 2570.20000 -3812.00878 2051.89095 -5863.89973 300.73059 DYNA PROP> 20.93513 -3791.31559 2109.85855 20.69320 1971.52301 DYNA INTERN> 626.64438 963.51724 0.00000 365.47420 290.47082 DYNA EXTERN> -1822.98046 -3744.54524 0.00000 -2542.48067 0.00000 DYNA PRESS> 0.00000 -1314.34868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285100 UPDECI: Nonbond update at step 1285120 UPDECI: Nonbond update at step 1285140 UPDECI: Nonbond update at step 1285160 UPDECI: Nonbond update at step 1285180 DYNA> 1285200 2570.40000 -3811.46158 2007.18410 -5818.64568 294.17824 DYNA PROP> 21.24621 -3790.85578 2065.66105 20.60580 1449.54042 DYNA INTERN> 658.66507 959.95762 0.00000 383.11022 325.93340 DYNA EXTERN> -1872.32371 -3721.73247 0.00000 -2552.25580 0.00000 DYNA PRESS> 0.00000 -966.36028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1285200 2570.40000 -3811.46158 2007.18410 -5818.64568 294.17824 DYNA PROP> 21.24621 -3796.64602 2065.66105 14.81556 1449.54042 DYNA INTERN> 658.66507 959.95762 0.00000 383.11022 325.93340 DYNA EXTERN> -1872.32371 -3721.73247 0.00000 -2552.25580 0.00000 DYNA PRESS> 0.00000 -966.36028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285200 UPDECI: Nonbond update at step 1285220 UPDECI: Nonbond update at step 1285240 UPDECI: Nonbond update at step 1285260 UPDECI: Nonbond update at step 1285280 DYNA> 1285300 2570.60000 -3812.61154 2023.91404 -5836.52558 296.63022 DYNA PROP> 20.73778 -3790.16720 2080.52132 22.44434 1552.87317 DYNA INTERN> 638.62107 942.22609 0.00000 373.10000 286.93884 DYNA EXTERN> -1840.16841 -3695.93460 0.00000 -2541.30856 0.00000 DYNA PRESS> 0.00000 -1035.24878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285300 UPDECI: Nonbond update at step 1285320 UPDECI: Nonbond update at step 1285340 UPDECI: Nonbond update at step 1285360 UPDECI: Nonbond update at step 1285380 DYNA> 1285400 2570.80000 -3808.46133 2010.17493 -5818.63626 294.61658 DYNA PROP> 21.88414 -3791.45365 2071.63179 17.00768 1137.16555 DYNA INTERN> 694.72139 942.90091 0.00000 372.25809 293.37876 DYNA EXTERN> -1844.21348 -3730.83509 0.00000 -2546.84684 0.00000 DYNA PRESS> 0.00000 -758.11037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1285400 2570.80000 -3808.46133 2010.17493 -5818.63626 294.61658 DYNA PROP> 21.88414 -3786.87657 2071.63179 21.58476 1137.16555 DYNA INTERN> 694.72139 942.90091 0.00000 372.25809 293.37876 DYNA EXTERN> -1844.21348 -3730.83509 0.00000 -2546.84684 0.00000 DYNA PRESS> 0.00000 -758.11037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285400 UPDECI: Nonbond update at step 1285420 UPDECI: Nonbond update at step 1285440 UPDECI: Nonbond update at step 1285460 UPDECI: Nonbond update at step 1285480 DYNA> 1285500 2571.00000 -3812.19613 2043.06103 -5855.25716 299.43646 DYNA PROP> 21.01842 -3791.14751 2100.77387 21.04862 831.09950 DYNA INTERN> 660.40586 958.82115 0.00000 383.50783 295.85426 DYNA EXTERN> -1866.29168 -3742.58794 0.00000 -2544.96664 0.00000 DYNA PRESS> 0.00000 -554.06633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285500 UPDECI: Nonbond update at step 1285520 UPDECI: Nonbond update at step 1285540 UPDECI: Nonbond update at step 1285560 UPDECI: Nonbond update at step 1285580 DYNA> 1285600 2571.20000 -3810.33315 2065.34116 -5875.67431 302.70189 DYNA PROP> 21.42159 -3791.46531 2125.40008 18.86784 1356.61944 DYNA INTERN> 660.53854 930.38393 0.00000 368.62168 316.85561 DYNA EXTERN> -1869.43671 -3736.84335 0.00000 -2545.79401 0.00000 DYNA PRESS> 0.00000 -904.41296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1285600 2571.20000 -3810.33315 2065.34116 -5875.67431 302.70189 DYNA PROP> 21.42159 -3791.41184 2125.40008 18.92131 1356.61944 DYNA INTERN> 660.53854 930.38393 0.00000 368.62168 316.85561 DYNA EXTERN> -1869.43671 -3736.84335 0.00000 -2545.79401 0.00000 DYNA PRESS> 0.00000 -904.41296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285600 UPDECI: Nonbond update at step 1285620 UPDECI: Nonbond update at step 1285640 UPDECI: Nonbond update at step 1285660 UPDECI: Nonbond update at step 1285680 DYNA> 1285700 2571.40000 -3809.53505 1979.19676 -5788.73181 290.07634 DYNA PROP> 21.57341 -3790.70562 2039.48711 18.82943 3189.33603 DYNA INTERN> 703.53773 955.32515 0.00000 359.25769 302.92154 DYNA EXTERN> -1865.51583 -3705.21176 0.00000 -2539.04632 0.00000 DYNA PRESS> 0.00000 -2126.22402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285700 UPDECI: Nonbond update at step 1285720 UPDECI: Nonbond update at step 1285740 UPDECI: Nonbond update at step 1285760 UPDECI: Nonbond update at step 1285780 DYNA> 1285800 2571.60000 -3810.86190 2052.41624 -5863.27815 300.80758 DYNA PROP> 21.25318 -3790.92046 2110.94401 19.94145 2062.53728 DYNA INTERN> 642.43986 932.19883 0.00000 401.71802 340.55582 DYNA EXTERN> -1857.24370 -3782.72312 0.00000 -2540.22386 0.00000 DYNA PRESS> 0.00000 -1375.02485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1285800 2571.60000 -3810.86190 2052.41624 -5863.27815 300.80758 DYNA PROP> 21.25318 -3795.98265 2110.94401 14.87925 2062.53728 DYNA INTERN> 642.43986 932.19883 0.00000 401.71802 340.55582 DYNA EXTERN> -1857.24370 -3782.72312 0.00000 -2540.22386 0.00000 DYNA PRESS> 0.00000 -1375.02485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285800 UPDECI: Nonbond update at step 1285820 UPDECI: Nonbond update at step 1285840 UPDECI: Nonbond update at step 1285860 UPDECI: Nonbond update at step 1285880 DYNA> 1285900 2571.80000 -3813.85874 2071.84689 -5885.70564 303.65539 DYNA PROP> 20.91919 -3791.19899 2128.19483 22.65976 2380.96461 DYNA INTERN> 641.67422 980.38266 0.00000 358.64711 307.30924 DYNA EXTERN> -1853.84635 -3778.16513 0.00000 -2541.70739 0.00000 DYNA PRESS> 0.00000 -1587.30974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1285900 UPDECI: Nonbond update at step 1285920 UPDECI: Nonbond update at step 1285940 UPDECI: Nonbond update at step 1285960 UPDECI: Nonbond update at step 1285980 DYNA> 1286000 2572.00000 -3811.10329 2059.35695 -5870.46024 301.82483 DYNA PROP> 21.59599 -3791.94124 2119.39321 19.16206 3081.18519 DYNA INTERN> 695.07455 920.56495 0.00000 363.02252 304.59960 DYNA EXTERN> -1856.08901 -3755.41175 0.00000 -2542.22110 0.00000 DYNA PRESS> 0.00000 -2054.12346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2572.00000 -3810.83663 2036.21421 -5847.05085 298.43297 AVER PROP> 21.30434 -3791.13701 2095.31229 19.69962 2019.99073 AVER INTERN> 666.39675 947.65799 0.00000 372.21529 300.35361 AVER EXTERN> -1852.57926 -3738.48220 0.00000 -2542.61303 0.00000 AVER PRESS> 0.00000 -1346.66049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2572.00000 1.25898 26.31895 27.13483 3.85738 FLUC PROP> 0.23148 0.43837 25.61509 1.30509 758.09069 FLUC INTERN> 18.37403 22.23489 0.00000 15.19011 13.14872 FLUC EXTERN> 22.57576 26.45756 0.00000 5.14969 0.00000 FLUC PRESS> 0.00000 505.39380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22354622E-04 1.22354622E-04 E AT STEP 0 : -3791.1982 -3791.1982 CORR. COEFFICIENT : 8.05720875E-02 8.05720875E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1286000 2572.00000 -3811.10329 2059.35695 -5870.46024 301.82483 DYNA PROP> 21.59599 -3792.26338 2119.39321 18.83992 3081.18519 DYNA INTERN> 695.07455 920.56495 0.00000 363.02252 304.59960 DYNA EXTERN> -1856.08901 -3755.41175 0.00000 -2542.22110 0.00000 DYNA PRESS> 0.00000 -2054.12346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286000 UPDECI: Nonbond update at step 1286020 UPDECI: Nonbond update at step 1286040 UPDECI: Nonbond update at step 1286060 UPDECI: Nonbond update at step 1286080 DYNA> 1286100 2572.20000 -3812.22234 2023.29686 -5835.51920 296.53977 DYNA PROP> 21.53119 -3792.21511 2082.25421 20.00723 2615.92745 DYNA INTERN> 688.57189 933.72614 0.00000 378.15354 306.70467 DYNA EXTERN> -1877.07294 -3703.72618 0.00000 -2561.87632 0.00000 DYNA PRESS> 0.00000 -1743.95163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286100 UPDECI: Nonbond update at step 1286120 UPDECI: Nonbond update at step 1286140 UPDECI: Nonbond update at step 1286160 UPDECI: Nonbond update at step 1286180 DYNA> 1286200 2572.40000 -3810.31465 2011.65419 -5821.96884 294.83339 DYNA PROP> 21.74703 -3792.04492 2071.82221 18.26973 953.71580 DYNA INTERN> 686.53039 947.49816 0.00000 378.40511 302.52315 DYNA EXTERN> -1842.75678 -3738.05621 0.00000 -2556.11267 0.00000 DYNA PRESS> 0.00000 -635.81053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1286200 2572.40000 -3810.31465 2011.65419 -5821.96884 294.83339 DYNA PROP> 21.74703 -3784.53213 2071.82221 25.78252 953.71580 DYNA INTERN> 686.53039 947.49816 0.00000 378.40511 302.52315 DYNA EXTERN> -1842.75678 -3738.05621 0.00000 -2556.11267 0.00000 DYNA PRESS> 0.00000 -635.81053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286200 UPDECI: Nonbond update at step 1286220 UPDECI: Nonbond update at step 1286240 UPDECI: Nonbond update at step 1286260 UPDECI: Nonbond update at step 1286280 DYNA> 1286300 2572.60000 -3813.09341 2072.44486 -5885.53827 303.74303 DYNA PROP> 20.83260 -3790.60560 2128.69117 22.48781 1641.81181 DYNA INTERN> 652.81100 940.08801 0.00000 356.91483 298.00475 DYNA EXTERN> -1865.83150 -3717.65254 0.00000 -2549.87282 0.00000 DYNA PRESS> 0.00000 -1094.54121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286300 UPDECI: Nonbond update at step 1286320 UPDECI: Nonbond update at step 1286340 UPDECI: Nonbond update at step 1286360 UPDECI: Nonbond update at step 1286380 DYNA> 1286400 2572.80000 -3809.82507 2050.60706 -5860.43213 300.54242 DYNA PROP> 21.05046 -3790.02695 2107.85393 19.79812 1629.28980 DYNA INTERN> 645.12953 958.04600 0.00000 383.88698 290.59383 DYNA EXTERN> -1889.65626 -3701.83132 0.00000 -2546.60090 0.00000 DYNA PRESS> 0.00000 -1086.19320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1286400 2572.80000 -3809.82507 2050.60706 -5860.43213 300.54242 DYNA PROP> 21.05046 -3788.61656 2107.85393 21.20851 1629.28980 DYNA INTERN> 645.12953 958.04600 0.00000 383.88698 290.59383 DYNA EXTERN> -1889.65626 -3701.83132 0.00000 -2546.60090 0.00000 DYNA PRESS> 0.00000 -1086.19320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286400 UPDECI: Nonbond update at step 1286420 UPDECI: Nonbond update at step 1286440 UPDECI: Nonbond update at step 1286460 UPDECI: Nonbond update at step 1286480 DYNA> 1286500 2573.00000 -3808.65596 1988.73684 -5797.39279 291.47456 DYNA PROP> 21.43478 -3790.02256 2047.74516 18.63340 1698.75929 DYNA INTERN> 666.17302 941.54737 0.00000 396.79113 317.86706 DYNA EXTERN> -1842.74386 -3727.43963 0.00000 -2549.58789 0.00000 DYNA PRESS> 0.00000 -1132.50619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286500 UPDECI: Nonbond update at step 1286520 UPDECI: Nonbond update at step 1286540 UPDECI: Nonbond update at step 1286560 UPDECI: Nonbond update at step 1286580 DYNA> 1286600 2573.20000 -3809.20765 2039.34904 -5848.55669 298.89242 DYNA PROP> 21.14181 -3789.83361 2096.94244 19.37404 2580.75371 DYNA INTERN> 642.23578 936.98602 0.00000 373.35712 314.45167 DYNA EXTERN> -1861.88366 -3709.10800 0.00000 -2544.59562 0.00000 DYNA PRESS> 0.00000 -1720.50247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1286600 2573.20000 -3809.20765 2039.34904 -5848.55669 298.89242 DYNA PROP> 21.14181 -3786.07020 2096.94244 23.13745 2580.75371 DYNA INTERN> 642.23578 936.98602 0.00000 373.35712 314.45167 DYNA EXTERN> -1861.88366 -3709.10800 0.00000 -2544.59562 0.00000 DYNA PRESS> 0.00000 -1720.50247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286600 UPDECI: Nonbond update at step 1286620 UPDECI: Nonbond update at step 1286640 UPDECI: Nonbond update at step 1286660 UPDECI: Nonbond update at step 1286680 DYNA> 1286700 2573.40000 -3809.75003 2019.43847 -5829.18850 295.97427 DYNA PROP> 21.26329 -3790.52113 2077.81690 19.22891 3031.54904 DYNA INTERN> 667.99565 951.87100 0.00000 385.36820 300.90358 DYNA EXTERN> -1867.85837 -3712.28937 0.00000 -2555.17921 0.00000 DYNA PRESS> 0.00000 -2021.03269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286700 UPDECI: Nonbond update at step 1286720 UPDECI: Nonbond update at step 1286740 UPDECI: Nonbond update at step 1286760 UPDECI: Nonbond update at step 1286780 DYNA> 1286800 2573.60000 -3808.37482 1995.11351 -5803.48833 292.40914 DYNA PROP> 21.21042 -3790.44512 2054.36660 17.92970 2977.94322 DYNA INTERN> 667.69798 954.50261 0.00000 359.31392 331.68533 DYNA EXTERN> -1812.79804 -3729.56475 0.00000 -2574.32538 0.00000 DYNA PRESS> 0.00000 -1985.29548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1286800 2573.60000 -3808.37482 1995.11351 -5803.48833 292.40914 DYNA PROP> 21.21042 -3785.07746 2054.36660 23.29736 2977.94322 DYNA INTERN> 667.69798 954.50261 0.00000 359.31392 331.68533 DYNA EXTERN> -1812.79804 -3729.56475 0.00000 -2574.32538 0.00000 DYNA PRESS> 0.00000 -1985.29548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286800 UPDECI: Nonbond update at step 1286820 UPDECI: Nonbond update at step 1286840 UPDECI: Nonbond update at step 1286860 UPDECI: Nonbond update at step 1286880 DYNA> 1286900 2573.80000 -3807.81932 1995.44172 -5803.26104 292.45725 DYNA PROP> 21.27273 -3790.41429 2054.61564 17.40503 2791.29526 DYNA INTERN> 681.22584 921.48952 0.00000 386.09253 315.42274 DYNA EXTERN> -1816.45701 -3732.86028 0.00000 -2558.17439 0.00000 DYNA PRESS> 0.00000 -1860.86351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1286900 UPDECI: Nonbond update at step 1286920 UPDECI: Nonbond update at step 1286940 UPDECI: Nonbond update at step 1286960 UPDECI: Nonbond update at step 1286980 DYNA> 1287000 2574.00000 -3807.90308 2015.09267 -5822.99575 295.33734 DYNA PROP> 21.15721 -3789.27740 2073.01881 18.62568 1737.89567 DYNA INTERN> 663.92042 947.42859 0.00000 378.08410 313.47802 DYNA EXTERN> -1867.60311 -3720.41446 0.00000 -2537.88932 0.00000 DYNA PRESS> 0.00000 -1158.59711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2574.00000 -3810.10754 2034.66041 -5844.76795 298.20524 AVER PROP> 21.15847 -3790.66161 2093.00011 19.44593 2159.52779 AVER INTERN> 661.00216 942.90171 0.00000 373.67424 301.06546 AVER EXTERN> -1852.11131 -3718.35324 0.00000 -2552.94697 0.00000 AVER PRESS> 0.00000 -1439.68519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2574.00000 1.61441 23.29667 23.97847 3.41442 FLUC PROP> 0.25811 0.96686 22.54760 1.26518 669.57664 FLUC INTERN> 19.03265 20.08684 0.00000 13.28950 12.73334 FLUC EXTERN> 18.25750 16.14988 0.00000 9.81836 0.00000 FLUC PRESS> 0.00000 446.38442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.46955068E-03 2.46955068E-03 E AT STEP 0 : -3791.8976 -3791.8976 CORR. COEFFICIENT : 0.73733345 0.73733345 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1287000 2574.00000 -3807.90308 2015.09267 -5822.99575 295.33734 DYNA PROP> 21.15721 -3790.57270 2073.01881 17.33038 1737.89567 DYNA INTERN> 663.92042 947.42859 0.00000 378.08410 313.47802 DYNA EXTERN> -1867.60311 -3720.41446 0.00000 -2537.88932 0.00000 DYNA PRESS> 0.00000 -1158.59711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287000 UPDECI: Nonbond update at step 1287020 UPDECI: Nonbond update at step 1287040 UPDECI: Nonbond update at step 1287060 UPDECI: Nonbond update at step 1287080 DYNA> 1287100 2574.20000 -3808.34516 2046.66900 -5855.01416 299.96525 DYNA PROP> 20.99280 -3788.80938 2104.30805 19.53578 2135.79599 DYNA INTERN> 636.35178 977.50003 0.00000 356.98867 307.47975 DYNA EXTERN> -1872.16990 -3725.15642 0.00000 -2536.00806 0.00000 DYNA PRESS> 0.00000 -1423.86400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287100 UPDECI: Nonbond update at step 1287120 UPDECI: Nonbond update at step 1287140 UPDECI: Nonbond update at step 1287160 UPDECI: Nonbond update at step 1287180 DYNA> 1287200 2574.40000 -3808.08602 2038.58392 -5846.66994 298.78028 DYNA PROP> 21.13895 -3788.99703 2096.20874 19.08899 3027.63927 DYNA INTERN> 680.38080 966.71636 0.00000 355.62766 297.52463 DYNA EXTERN> -1889.71014 -3726.67901 0.00000 -2530.53024 0.00000 DYNA PRESS> 0.00000 -2018.42618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1287200 2574.40000 -3808.08602 2038.58392 -5846.66994 298.78028 DYNA PROP> 21.13895 -3788.31746 2096.20874 19.76856 3027.63927 DYNA INTERN> 680.38080 966.71636 0.00000 355.62766 297.52463 DYNA EXTERN> -1889.71014 -3726.67901 0.00000 -2530.53024 0.00000 DYNA PRESS> 0.00000 -2018.42618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287200 UPDECI: Nonbond update at step 1287220 UPDECI: Nonbond update at step 1287240 UPDECI: Nonbond update at step 1287260 UPDECI: Nonbond update at step 1287280 DYNA> 1287300 2574.60000 -3810.88377 2111.50385 -5922.38763 309.46762 DYNA PROP> 20.77004 -3789.52740 2167.20772 21.35637 3459.86698 DYNA INTERN> 654.42157 922.16868 0.00000 337.46136 294.10999 DYNA EXTERN> -1875.63134 -3729.63872 0.00000 -2525.27916 0.00000 DYNA PRESS> 0.00000 -2306.57798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287300 UPDECI: Nonbond update at step 1287320 UPDECI: Nonbond update at step 1287340 UPDECI: Nonbond update at step 1287360 UPDECI: Nonbond update at step 1287380 DYNA> 1287400 2574.80000 -3808.45323 2024.35345 -5832.80669 296.69463 DYNA PROP> 21.09568 -3790.17019 2083.26350 18.28305 1981.70350 DYNA INTERN> 639.66962 964.59293 0.00000 364.19541 305.85783 DYNA EXTERN> -1870.64020 -3709.35370 0.00000 -2527.12857 0.00000 DYNA PRESS> 0.00000 -1321.13567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1287400 2574.80000 -3808.45323 2024.35345 -5832.80669 296.69463 DYNA PROP> 21.09568 -3790.71812 2083.26350 17.73511 1981.70350 DYNA INTERN> 639.66962 964.59293 0.00000 364.19541 305.85783 DYNA EXTERN> -1870.64020 -3709.35370 0.00000 -2527.12857 0.00000 DYNA PRESS> 0.00000 -1321.13567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287400 UPDECI: Nonbond update at step 1287420 UPDECI: Nonbond update at step 1287440 UPDECI: Nonbond update at step 1287460 UPDECI: Nonbond update at step 1287480 DYNA> 1287500 2575.00000 -3808.11580 1995.25869 -5803.37449 292.43042 DYNA PROP> 21.06782 -3789.76226 2053.76066 18.35354 2088.99625 DYNA INTERN> 678.45755 953.92634 0.00000 375.12063 289.67529 DYNA EXTERN> -1837.86157 -3718.70990 0.00000 -2543.98282 0.00000 DYNA PRESS> 0.00000 -1392.66416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287500 UPDECI: Nonbond update at step 1287520 UPDECI: Nonbond update at step 1287540 UPDECI: Nonbond update at step 1287560 UPDECI: Nonbond update at step 1287580 DYNA> 1287600 2575.20000 -3809.70531 2038.81076 -5848.51607 298.81353 DYNA PROP> 21.00150 -3790.55367 2096.77512 19.15164 4012.68346 DYNA INTERN> 670.96431 977.02892 0.00000 350.85222 300.06379 DYNA EXTERN> -1867.30735 -3716.24204 0.00000 -2563.87590 0.00000 DYNA PRESS> 0.00000 -2675.12231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1287600 2575.20000 -3809.70531 2038.81076 -5848.51607 298.81353 DYNA PROP> 21.00150 -3785.10194 2096.77512 24.60337 4012.68346 DYNA INTERN> 670.96431 977.02892 0.00000 350.85222 300.06379 DYNA EXTERN> -1867.30735 -3716.24204 0.00000 -2563.87590 0.00000 DYNA PRESS> 0.00000 -2675.12231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287600 UPDECI: Nonbond update at step 1287620 UPDECI: Nonbond update at step 1287640 UPDECI: Nonbond update at step 1287660 UPDECI: Nonbond update at step 1287680 DYNA> 1287700 2575.40000 -3809.80719 2001.38006 -5811.18726 293.32758 DYNA PROP> 21.43852 -3791.68214 2060.42480 18.12505 2417.50265 DYNA INTERN> 683.29502 954.72946 0.00000 366.74070 310.52405 DYNA EXTERN> -1825.38188 -3737.09853 0.00000 -2563.99607 0.00000 DYNA PRESS> 0.00000 -1611.66843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287700 UPDECI: Nonbond update at step 1287720 UPDECI: Nonbond update at step 1287740 UPDECI: Nonbond update at step 1287760 UPDECI: Nonbond update at step 1287780 DYNA> 1287800 2575.60000 -3812.92707 2043.18593 -5856.11300 299.45476 DYNA PROP> 20.91163 -3792.37182 2099.99314 20.55525 3849.39189 DYNA INTERN> 674.72367 937.26013 0.00000 376.53957 296.65514 DYNA EXTERN> -1840.72673 -3735.57980 0.00000 -2564.98498 0.00000 DYNA PRESS> 0.00000 -2566.26126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1287800 2575.60000 -3812.92707 2043.18593 -5856.11300 299.45476 DYNA PROP> 20.91163 -3796.72369 2099.99314 16.20339 3849.39189 DYNA INTERN> 674.72367 937.26013 0.00000 376.53957 296.65514 DYNA EXTERN> -1840.72673 -3735.57980 0.00000 -2564.98498 0.00000 DYNA PRESS> 0.00000 -2566.26126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287800 UPDECI: Nonbond update at step 1287820 UPDECI: Nonbond update at step 1287840 UPDECI: Nonbond update at step 1287860 UPDECI: Nonbond update at step 1287880 DYNA> 1287900 2575.80000 -3808.84947 2001.07558 -5809.92505 293.28296 DYNA PROP> 21.40817 -3791.43533 2061.04243 17.41413 834.19233 DYNA INTERN> 642.51289 986.74795 0.00000 372.64295 305.95409 DYNA EXTERN> -1846.36565 -3715.87821 0.00000 -2555.53906 0.00000 DYNA PRESS> 0.00000 -556.12822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1287900 UPDECI: Nonbond update at step 1287920 UPDECI: Nonbond update at step 1287940 UPDECI: Nonbond update at step 1287960 UPDECI: Nonbond update at step 1287980 DYNA> 1288000 2576.00000 -3809.73746 1988.88691 -5798.62437 291.49656 DYNA PROP> 21.15649 -3790.43310 2047.07891 19.30436 2894.97376 DYNA INTERN> 695.72002 941.31982 0.00000 376.65085 300.65069 DYNA EXTERN> -1845.04798 -3722.09835 0.00000 -2545.81943 0.00000 DYNA PRESS> 0.00000 -1929.98251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2576.00000 -3809.56400 2036.99443 -5846.55843 298.54732 AVER PROP> 21.08771 -3790.27150 2094.86308 19.29249 2134.79322 AVER INTERN> 662.02507 945.31825 0.00000 365.54498 300.94085 AVER EXTERN> -1849.62359 -3726.35074 0.00000 -2544.41324 0.00000 AVER PRESS> 0.00000 -1423.19548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2576.00000 1.46087 24.40114 24.97956 3.57630 FLUC PROP> 0.20207 1.07863 23.78497 1.03953 836.48834 FLUC INTERN> 17.90888 21.94083 0.00000 11.51857 11.81785 FLUC EXTERN> 22.21011 13.23838 0.00000 15.24420 0.00000 FLUC PRESS> 0.00000 557.65890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.11813366E-03 -3.11813366E-03 E AT STEP 0 : -3788.7109 -3788.7109 CORR. COEFFICIENT : -0.83451090 -0.83451090 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1288000 2576.00000 -3809.73746 1988.88691 -5798.62437 291.49656 DYNA PROP> 21.15649 -3785.05390 2047.07891 24.68356 2894.97376 DYNA INTERN> 695.72002 941.31982 0.00000 376.65085 300.65069 DYNA EXTERN> -1845.04798 -3722.09835 0.00000 -2545.81943 0.00000 DYNA PRESS> 0.00000 -1929.98251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288000 UPDECI: Nonbond update at step 1288020 UPDECI: Nonbond update at step 1288040 UPDECI: Nonbond update at step 1288060 UPDECI: Nonbond update at step 1288080 DYNA> 1288100 2576.20000 -3808.44169 2039.87766 -5848.31934 298.96989 DYNA PROP> 21.12847 -3789.70381 2097.98869 18.73787 2723.48535 DYNA INTERN> 671.75439 954.02123 0.00000 366.31408 282.59752 DYNA EXTERN> -1837.11761 -3736.87002 0.00000 -2549.01893 0.00000 DYNA PRESS> 0.00000 -1815.65690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288100 UPDECI: Nonbond update at step 1288120 UPDECI: Nonbond update at step 1288140 UPDECI: Nonbond update at step 1288160 UPDECI: Nonbond update at step 1288180 DYNA> 1288200 2576.40000 -3809.64157 2036.72112 -5846.36269 298.50726 DYNA PROP> 21.00546 -3789.77753 2094.12779 19.86404 2466.80171 DYNA INTERN> 660.81972 939.56069 0.00000 375.51986 298.02686 DYNA EXTERN> -1864.53297 -3700.12946 0.00000 -2555.62738 0.00000 DYNA PRESS> 0.00000 -1644.53447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1288200 2576.40000 -3809.64157 2036.72112 -5846.36269 298.50726 DYNA PROP> 21.00546 -3789.17557 2094.12779 20.46600 2466.80171 DYNA INTERN> 660.81972 939.56069 0.00000 375.51986 298.02686 DYNA EXTERN> -1864.53297 -3700.12946 0.00000 -2555.62738 0.00000 DYNA PRESS> 0.00000 -1644.53447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288200 UPDECI: Nonbond update at step 1288220 UPDECI: Nonbond update at step 1288240 UPDECI: Nonbond update at step 1288260 UPDECI: Nonbond update at step 1288280 DYNA> 1288300 2576.60000 -3809.47710 2062.05270 -5871.52980 302.21993 DYNA PROP> 21.12565 -3789.49705 2120.00249 19.98005 3723.18916 DYNA INTERN> 684.05964 940.05711 0.00000 365.25677 270.14484 DYNA EXTERN> -1855.52274 -3740.78467 0.00000 -2534.74075 0.00000 DYNA PRESS> 0.00000 -2482.12611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288300 UPDECI: Nonbond update at step 1288320 UPDECI: Nonbond update at step 1288340 UPDECI: Nonbond update at step 1288360 UPDECI: Nonbond update at step 1288380 DYNA> 1288400 2576.80000 -3807.54475 2031.75332 -5839.29807 297.77917 DYNA PROP> 21.40906 -3789.18032 2091.44275 18.36443 2007.52939 DYNA INTERN> 683.41838 946.53848 0.00000 351.12309 297.73562 DYNA EXTERN> -1846.29327 -3735.15640 0.00000 -2536.66398 0.00000 DYNA PRESS> 0.00000 -1338.35293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1288400 2576.80000 -3807.54475 2031.75332 -5839.29807 297.77917 DYNA PROP> 21.40906 -3783.54606 2091.44275 23.99869 2007.52939 DYNA INTERN> 683.41838 946.53848 0.00000 351.12309 297.73562 DYNA EXTERN> -1846.29327 -3735.15640 0.00000 -2536.66398 0.00000 DYNA PRESS> 0.00000 -1338.35293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288400 UPDECI: Nonbond update at step 1288420 UPDECI: Nonbond update at step 1288440 UPDECI: Nonbond update at step 1288460 UPDECI: Nonbond update at step 1288480 DYNA> 1288500 2577.00000 -3807.52378 2041.76313 -5849.28691 299.24623 DYNA PROP> 21.22461 -3788.33918 2100.99530 19.18460 715.67085 DYNA INTERN> 652.37993 950.44015 0.00000 374.85385 296.09414 DYNA EXTERN> -1852.51004 -3732.53870 0.00000 -2538.00625 0.00000 DYNA PRESS> 0.00000 -477.11390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288500 UPDECI: Nonbond update at step 1288520 UPDECI: Nonbond update at step 1288540 UPDECI: Nonbond update at step 1288560 UPDECI: Nonbond update at step 1288580 DYNA> 1288600 2577.20000 -3807.01509 2037.12577 -5844.14085 298.56657 DYNA PROP> 21.40948 -3788.52084 2097.26103 18.49425 3328.84129 DYNA INTERN> 664.92064 950.92499 0.00000 363.61932 314.84872 DYNA EXTERN> -1858.49156 -3731.16953 0.00000 -2548.79344 0.00000 DYNA PRESS> 0.00000 -2219.22753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1288600 2577.20000 -3807.01509 2037.12577 -5844.14085 298.56657 DYNA PROP> 21.40948 -3784.90461 2097.26103 22.11048 3328.84129 DYNA INTERN> 664.92064 950.92499 0.00000 363.61932 314.84872 DYNA EXTERN> -1858.49156 -3731.16953 0.00000 -2548.79344 0.00000 DYNA PRESS> 0.00000 -2219.22753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288600 UPDECI: Nonbond update at step 1288620 UPDECI: Nonbond update at step 1288640 UPDECI: Nonbond update at step 1288660 UPDECI: Nonbond update at step 1288680 DYNA> 1288700 2577.40000 -3807.63028 2016.62992 -5824.26021 295.56264 DYNA PROP> 21.48516 -3789.03572 2076.48638 18.59456 2815.88275 DYNA INTERN> 682.68406 917.11228 0.00000 378.76895 298.16724 DYNA EXTERN> -1828.96560 -3727.95453 0.00000 -2544.07260 0.00000 DYNA PRESS> 0.00000 -1877.25517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288700 UPDECI: Nonbond update at step 1288720 UPDECI: Nonbond update at step 1288740 UPDECI: Nonbond update at step 1288760 UPDECI: Nonbond update at step 1288780 DYNA> 1288800 2577.60000 -3806.36515 2007.44279 -5813.80794 294.21615 DYNA PROP> 21.58378 -3788.80618 2068.23174 17.55897 786.85004 DYNA INTERN> 687.14747 931.13272 0.00000 384.00445 283.41882 DYNA EXTERN> -1850.89279 -3711.73407 0.00000 -2536.88455 0.00000 DYNA PRESS> 0.00000 -524.56669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1288800 2577.60000 -3806.36515 2007.44279 -5813.80794 294.21615 DYNA PROP> 21.58378 -3784.45489 2068.23174 21.91026 786.85004 DYNA INTERN> 687.14747 931.13272 0.00000 384.00445 283.41882 DYNA EXTERN> -1850.89279 -3711.73407 0.00000 -2536.88455 0.00000 DYNA PRESS> 0.00000 -524.56669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288800 UPDECI: Nonbond update at step 1288820 UPDECI: Nonbond update at step 1288840 UPDECI: Nonbond update at step 1288860 UPDECI: Nonbond update at step 1288880 DYNA> 1288900 2577.80000 -3807.45396 2003.67434 -5811.12830 293.66384 DYNA PROP> 21.55404 -3788.83162 2063.61545 18.62234 1475.23084 DYNA INTERN> 675.55760 919.88789 0.00000 361.39644 316.21957 DYNA EXTERN> -1854.24215 -3693.88183 0.00000 -2536.06580 0.00000 DYNA PRESS> 0.00000 -983.48723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1288900 UPDECI: Nonbond update at step 1288920 UPDECI: Nonbond update at step 1288940 UPDECI: Nonbond update at step 1288960 UPDECI: Nonbond update at step 1288980 DYNA> 1289000 2578.00000 -3807.40741 2037.89832 -5845.30572 298.67980 DYNA PROP> 21.52840 -3788.55375 2097.56015 18.85365 772.86853 DYNA INTERN> 675.94359 886.71544 0.00000 355.42862 306.19729 DYNA EXTERN> -1814.31284 -3715.15268 0.00000 -2540.12514 0.00000 DYNA PRESS> 0.00000 -515.24569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2578.00000 -3808.54055 2036.05497 -5844.59552 298.40963 AVER PROP> 21.26048 -3789.00962 2094.66060 19.53093 2037.93413 AVER INTERN> 670.03200 937.75104 0.00000 364.99560 299.17971 AVER EXTERN> -1851.35495 -3723.00112 0.00000 -2542.19780 0.00000 AVER PRESS> 0.00000 -1358.62275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2578.00000 1.21238 24.73132 25.45117 3.62469 FLUC PROP> 0.22899 0.62664 24.06293 1.23174 778.50046 FLUC INTERN> 17.48608 21.31192 0.00000 11.03181 10.78695 FLUC EXTERN> 18.28992 16.68894 0.00000 7.15983 0.00000 FLUC PRESS> 0.00000 519.00031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77218497E-03 1.77218497E-03 E AT STEP 0 : -3789.8966 -3789.8966 CORR. COEFFICIENT : 0.81639325 0.81639325 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1289000 2578.00000 -3807.40741 2037.89832 -5845.30572 298.67980 DYNA PROP> 21.52840 -3791.26748 2097.56015 16.13993 772.86853 DYNA INTERN> 675.94359 886.71544 0.00000 355.42862 306.19729 DYNA EXTERN> -1814.31284 -3715.15268 0.00000 -2540.12514 0.00000 DYNA PRESS> 0.00000 -515.24569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289000 UPDECI: Nonbond update at step 1289020 UPDECI: Nonbond update at step 1289040 UPDECI: Nonbond update at step 1289060 UPDECI: Nonbond update at step 1289080 DYNA> 1289100 2578.20000 -3807.74769 2049.55777 -5857.30545 300.38864 DYNA PROP> 21.43917 -3789.08263 2109.48127 18.66505 1765.36819 DYNA INTERN> 682.36374 923.84845 0.00000 359.68114 278.18873 DYNA EXTERN> -1852.16403 -3698.40959 0.00000 -2550.81389 0.00000 DYNA PRESS> 0.00000 -1176.91213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289100 UPDECI: Nonbond update at step 1289120 UPDECI: Nonbond update at step 1289140 UPDECI: Nonbond update at step 1289160 UPDECI: Nonbond update at step 1289180 DYNA> 1289200 2578.40000 -3809.39570 2036.31837 -5845.71407 298.44824 DYNA PROP> 21.33878 -3789.67443 2095.20755 19.72127 1900.18351 DYNA INTERN> 656.29764 957.83646 0.00000 364.86115 310.82121 DYNA EXTERN> -1853.13461 -3728.73707 0.00000 -2553.65885 0.00000 DYNA PRESS> 0.00000 -1266.78901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1289200 2578.40000 -3809.39570 2036.31837 -5845.71407 298.44824 DYNA PROP> 21.33878 -3788.91614 2095.20755 20.47956 1900.18351 DYNA INTERN> 656.29764 957.83646 0.00000 364.86115 310.82121 DYNA EXTERN> -1853.13461 -3728.73707 0.00000 -2553.65885 0.00000 DYNA PRESS> 0.00000 -1266.78901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289200 UPDECI: Nonbond update at step 1289220 UPDECI: Nonbond update at step 1289240 UPDECI: Nonbond update at step 1289260 UPDECI: Nonbond update at step 1289280 DYNA> 1289300 2578.60000 -3809.22192 2073.81082 -5883.03275 303.94323 DYNA PROP> 21.13725 -3789.69310 2132.41531 19.52882 2282.82735 DYNA INTERN> 618.79968 936.26366 0.00000 369.45631 295.84883 DYNA EXTERN> -1822.07785 -3725.89295 0.00000 -2555.43043 0.00000 DYNA PRESS> 0.00000 -1521.88490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289300 UPDECI: Nonbond update at step 1289320 UPDECI: Nonbond update at step 1289340 UPDECI: Nonbond update at step 1289360 UPDECI: Nonbond update at step 1289380 DYNA> 1289400 2578.80000 -3808.81183 2005.60597 -5814.41780 293.94694 DYNA PROP> 21.55565 -3790.34311 2065.31339 18.46871 2484.65643 DYNA INTERN> 666.74612 952.61186 0.00000 368.22543 289.86346 DYNA EXTERN> -1813.63853 -3715.53729 0.00000 -2562.68884 0.00000 DYNA PRESS> 0.00000 -1656.43762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1289400 2578.80000 -3808.81183 2005.60597 -5814.41780 293.94694 DYNA PROP> 21.55565 -3786.25896 2065.31339 22.55287 2484.65643 DYNA INTERN> 666.74612 952.61186 0.00000 368.22543 289.86346 DYNA EXTERN> -1813.63853 -3715.53729 0.00000 -2562.68884 0.00000 DYNA PRESS> 0.00000 -1656.43762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289400 UPDECI: Nonbond update at step 1289420 UPDECI: Nonbond update at step 1289440 UPDECI: Nonbond update at step 1289460 UPDECI: Nonbond update at step 1289480 DYNA> 1289500 2579.00000 -3808.95924 1991.04948 -5800.00873 291.81351 DYNA PROP> 21.37605 -3790.32810 2050.19642 18.63114 2090.95716 DYNA INTERN> 673.12251 928.61452 0.00000 365.81030 319.97309 DYNA EXTERN> -1816.59409 -3702.14920 0.00000 -2568.78585 0.00000 DYNA PRESS> 0.00000 -1393.97144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289500 UPDECI: Nonbond update at step 1289520 UPDECI: Nonbond update at step 1289540 UPDECI: Nonbond update at step 1289560 UPDECI: Nonbond update at step 1289580 DYNA> 1289600 2579.20000 -3809.38410 2013.87349 -5823.25759 295.15865 DYNA PROP> 21.43181 -3789.76139 2072.63466 19.62271 3292.50967 DYNA INTERN> 694.92733 936.44043 0.00000 374.86435 287.34097 DYNA EXTERN> -1841.09897 -3720.87779 0.00000 -2554.85392 0.00000 DYNA PRESS> 0.00000 -2195.00644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1289600 2579.20000 -3809.38410 2013.87349 -5823.25759 295.15865 DYNA PROP> 21.43181 -3788.87273 2072.63466 20.51137 3292.50967 DYNA INTERN> 694.92733 936.44043 0.00000 374.86435 287.34097 DYNA EXTERN> -1841.09897 -3720.87779 0.00000 -2554.85392 0.00000 DYNA PRESS> 0.00000 -2195.00644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289600 UPDECI: Nonbond update at step 1289620 UPDECI: Nonbond update at step 1289640 UPDECI: Nonbond update at step 1289660 UPDECI: Nonbond update at step 1289680 DYNA> 1289700 2579.40000 -3807.89136 2003.98984 -5811.88120 293.71008 DYNA PROP> 21.29768 -3788.83872 2063.09946 19.05264 2946.64961 DYNA INTERN> 662.54707 950.19350 0.00000 366.80801 321.16989 DYNA EXTERN> -1843.60295 -3717.86430 0.00000 -2551.13243 0.00000 DYNA PRESS> 0.00000 -1964.43307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289700 UPDECI: Nonbond update at step 1289720 UPDECI: Nonbond update at step 1289740 UPDECI: Nonbond update at step 1289760 UPDECI: Nonbond update at step 1289780 DYNA> 1289800 2579.60000 -3808.25352 2080.50281 -5888.75634 304.92403 DYNA PROP> 21.00829 -3788.28729 2138.67314 19.96624 786.95270 DYNA INTERN> 620.66825 945.17029 0.00000 379.42983 285.12524 DYNA EXTERN> -1843.75074 -3719.23870 0.00000 -2556.16053 0.00000 DYNA PRESS> 0.00000 -524.63514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1289800 2579.60000 -3808.25352 2080.50281 -5888.75634 304.92403 DYNA PROP> 21.00829 -3789.62280 2138.67314 18.63072 786.95270 DYNA INTERN> 620.66825 945.17029 0.00000 379.42983 285.12524 DYNA EXTERN> -1843.75074 -3719.23870 0.00000 -2556.16053 0.00000 DYNA PRESS> 0.00000 -524.63514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289800 UPDECI: Nonbond update at step 1289820 UPDECI: Nonbond update at step 1289840 UPDECI: Nonbond update at step 1289860 UPDECI: Nonbond update at step 1289880 DYNA> 1289900 2579.80000 -3806.54459 2041.46161 -5848.00619 299.20204 DYNA PROP> 21.17495 -3787.49087 2099.91029 19.05372 2963.55395 DYNA INTERN> 659.38358 934.47422 0.00000 387.23578 298.25522 DYNA EXTERN> -1843.01853 -3731.61593 0.00000 -2552.72053 0.00000 DYNA PRESS> 0.00000 -1975.70264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1289900 UPDECI: Nonbond update at step 1289920 UPDECI: Nonbond update at step 1289940 UPDECI: Nonbond update at step 1289960 UPDECI: Nonbond update at step 1289980 DYNA> 1290000 2580.00000 -3806.63793 2052.82098 -5859.45890 300.86690 DYNA PROP> 20.94849 -3787.41055 2110.45433 19.22737 1218.45302 DYNA INTERN> 645.96731 965.96144 0.00000 373.28647 289.35188 DYNA EXTERN> -1855.95930 -3730.62046 0.00000 -2547.44625 0.00000 DYNA PRESS> 0.00000 -812.30202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2580.00000 -3808.66038 2030.10504 -5838.76542 297.53759 AVER PROP> 21.24342 -3789.12490 2088.71064 19.53547 2109.00111 AVER INTERN> 664.35254 938.78857 0.00000 370.73142 299.55431 AVER EXTERN> -1834.71033 -3721.60089 0.00000 -2555.88103 0.00000 AVER PRESS> 0.00000 -1406.00074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2580.00000 1.52965 24.06139 24.81598 3.52650 FLUC PROP> 0.23147 1.00918 23.40321 1.20651 961.21858 FLUC INTERN> 17.97503 22.89227 0.00000 11.65619 12.09034 FLUC EXTERN> 16.54533 15.11569 0.00000 8.00936 0.00000 FLUC PRESS> 0.00000 640.81239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.94473564E-03 1.94473564E-03 E AT STEP 0 : -3790.0982 -3790.0982 CORR. COEFFICIENT : 0.55628813 0.55628813 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1290000 2580.00000 -3806.63793 2052.82098 -5859.45890 300.86690 DYNA PROP> 20.94849 -3791.60839 2110.45433 15.02953 1218.45302 DYNA INTERN> 645.96731 965.96144 0.00000 373.28647 289.35188 DYNA EXTERN> -1855.95930 -3730.62046 0.00000 -2547.44625 0.00000 DYNA PRESS> 0.00000 -812.30202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290000 UPDECI: Nonbond update at step 1290020 UPDECI: Nonbond update at step 1290040 UPDECI: Nonbond update at step 1290060 UPDECI: Nonbond update at step 1290080 DYNA> 1290100 2580.20000 -3805.55294 2038.77919 -5844.33213 298.80890 DYNA PROP> 21.11202 -3786.82387 2097.23986 18.72907 3028.70722 DYNA INTERN> 665.04331 977.45524 0.00000 366.52816 279.03303 DYNA EXTERN> -1855.98426 -3745.66931 0.00000 -2530.73829 0.00000 DYNA PRESS> 0.00000 -2019.13815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290100 UPDECI: Nonbond update at step 1290120 UPDECI: Nonbond update at step 1290140 UPDECI: Nonbond update at step 1290160 UPDECI: Nonbond update at step 1290180 DYNA> 1290200 2580.40000 -3805.80846 2014.01091 -5819.81937 295.17879 DYNA PROP> 21.13650 -3787.48538 2072.49105 18.32308 1677.62133 DYNA INTERN> 655.87830 989.71500 0.00000 341.42282 323.33406 DYNA EXTERN> -1861.87007 -3740.36142 0.00000 -2527.93807 0.00000 DYNA PRESS> 0.00000 -1118.41422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1290200 2580.40000 -3805.80846 2014.01091 -5819.81937 295.17879 DYNA PROP> 21.13650 -3795.04070 2072.49105 10.76776 1677.62133 DYNA INTERN> 655.87830 989.71500 0.00000 341.42282 323.33406 DYNA EXTERN> -1861.87007 -3740.36142 0.00000 -2527.93807 0.00000 DYNA PRESS> 0.00000 -1118.41422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290200 UPDECI: Nonbond update at step 1290220 UPDECI: Nonbond update at step 1290240 UPDECI: Nonbond update at step 1290260 UPDECI: Nonbond update at step 1290280 DYNA> 1290300 2580.60000 -3805.91921 2052.62969 -5858.54890 300.83887 DYNA PROP> 21.21338 -3787.76991 2111.51944 18.14929 2116.84226 DYNA INTERN> 654.52100 955.38647 0.00000 370.11385 286.74141 DYNA EXTERN> -1846.06163 -3735.32184 0.00000 -2543.92816 0.00000 DYNA PRESS> 0.00000 -1411.22817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290300 UPDECI: Nonbond update at step 1290320 UPDECI: Nonbond update at step 1290340 UPDECI: Nonbond update at step 1290360 UPDECI: Nonbond update at step 1290380 DYNA> 1290400 2580.80000 -3808.16442 2080.27432 -5888.43874 304.89054 DYNA PROP> 20.87328 -3787.51573 2137.29938 20.64869 2500.99147 DYNA INTERN> 645.30544 921.40913 0.00000 376.72360 306.87082 DYNA EXTERN> -1834.18261 -3748.27024 0.00000 -2556.29487 0.00000 DYNA PRESS> 0.00000 -1667.32765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1290400 2580.80000 -3808.16442 2080.27432 -5888.43874 304.89054 DYNA PROP> 20.87328 -3785.69343 2137.29938 22.47099 2500.99147 DYNA INTERN> 645.30544 921.40913 0.00000 376.72360 306.87082 DYNA EXTERN> -1834.18261 -3748.27024 0.00000 -2556.29487 0.00000 DYNA PRESS> 0.00000 -1667.32765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290400 UPDECI: Nonbond update at step 1290420 UPDECI: Nonbond update at step 1290440 UPDECI: Nonbond update at step 1290460 UPDECI: Nonbond update at step 1290480 DYNA> 1290500 2581.00000 -3806.63138 2027.73894 -5834.37032 297.19081 DYNA PROP> 21.05112 -3787.99107 2086.60880 18.64030 2115.01016 DYNA INTERN> 669.91560 939.88796 0.00000 375.09626 305.49173 DYNA EXTERN> -1827.52361 -3732.56493 0.00000 -2564.67333 0.00000 DYNA PRESS> 0.00000 -1410.00677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290500 UPDECI: Nonbond update at step 1290520 UPDECI: Nonbond update at step 1290540 UPDECI: Nonbond update at step 1290560 UPDECI: Nonbond update at step 1290580 DYNA> 1290600 2581.20000 -3806.87630 2032.36560 -5839.24190 297.86891 DYNA PROP> 21.20063 -3787.60117 2090.81667 19.27514 1545.91114 DYNA INTERN> 658.14452 947.35683 0.00000 354.00461 312.36439 DYNA EXTERN> -1828.89425 -3722.91617 0.00000 -2559.30184 0.00000 DYNA PRESS> 0.00000 -1030.60743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1290600 2581.20000 -3806.87630 2032.36560 -5839.24190 297.86891 DYNA PROP> 21.20063 -3787.56845 2090.81667 19.30786 1545.91114 DYNA INTERN> 658.14452 947.35683 0.00000 354.00461 312.36439 DYNA EXTERN> -1828.89425 -3722.91617 0.00000 -2559.30184 0.00000 DYNA PRESS> 0.00000 -1030.60743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290600 UPDECI: Nonbond update at step 1290620 UPDECI: Nonbond update at step 1290640 UPDECI: Nonbond update at step 1290660 UPDECI: Nonbond update at step 1290680 DYNA> 1290700 2581.40000 -3807.36737 2025.70116 -5833.06853 296.89215 DYNA PROP> 21.29688 -3787.95309 2084.48203 19.41428 2456.52887 DYNA INTERN> 667.67003 945.52648 0.00000 358.93943 311.94454 DYNA EXTERN> -1822.36514 -3756.24953 0.00000 -2538.53434 0.00000 DYNA PRESS> 0.00000 -1637.68592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290700 UPDECI: Nonbond update at step 1290720 UPDECI: Nonbond update at step 1290740 UPDECI: Nonbond update at step 1290760 UPDECI: Nonbond update at step 1290780 DYNA> 1290800 2581.60000 -3807.69539 2047.74056 -5855.43596 300.12230 DYNA PROP> 21.24812 -3787.62105 2106.68242 20.07434 2153.04305 DYNA INTERN> 675.05350 960.64809 0.00000 381.60944 295.21525 DYNA EXTERN> -1874.25710 -3732.98106 0.00000 -2560.72408 0.00000 DYNA PRESS> 0.00000 -1435.36203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1290800 2581.60000 -3807.69539 2047.74056 -5855.43596 300.12230 DYNA PROP> 21.24812 -3789.64810 2106.68242 18.04729 2153.04305 DYNA INTERN> 675.05350 960.64809 0.00000 381.60944 295.21525 DYNA EXTERN> -1874.25710 -3732.98106 0.00000 -2560.72408 0.00000 DYNA PRESS> 0.00000 -1435.36203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290800 UPDECI: Nonbond update at step 1290820 UPDECI: Nonbond update at step 1290840 UPDECI: Nonbond update at step 1290860 UPDECI: Nonbond update at step 1290880 DYNA> 1290900 2581.80000 -3804.86769 1998.45337 -5803.32106 292.89864 DYNA PROP> 21.81517 -3787.73693 2060.07169 17.13077 2680.48791 DYNA INTERN> 681.77122 954.16963 0.00000 372.94748 304.48989 DYNA EXTERN> -1838.60487 -3728.07898 0.00000 -2550.01542 0.00000 DYNA PRESS> 0.00000 -1786.99194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1290900 UPDECI: Nonbond update at step 1290920 UPDECI: Nonbond update at step 1290940 UPDECI: Nonbond update at step 1290960 UPDECI: Nonbond update at step 1290980 DYNA> 1291000 2582.00000 -3807.96997 2067.43314 -5875.40311 303.00850 DYNA PROP> 21.10466 -3786.86108 2125.13726 21.10889 1947.66448 DYNA INTERN> 666.28884 923.17078 0.00000 382.00043 289.45646 DYNA EXTERN> -1898.35049 -3691.01432 0.00000 -2546.95481 0.00000 DYNA PRESS> 0.00000 -1298.44299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2582.00000 -3806.82608 2034.73706 -5841.56315 298.21648 AVER PROP> 21.16697 -3787.40366 2092.99999 19.42242 2095.36819 AVER INTERN> 662.47645 946.00330 0.00000 369.97063 301.54006 AVER EXTERN> -1841.86878 -3733.31669 0.00000 -2546.36811 0.00000 AVER PRESS> 0.00000 -1396.91213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2582.00000 1.16391 24.20595 24.84834 3.54769 FLUC PROP> 0.24041 0.42918 23.52986 1.14510 651.80406 FLUC INTERN> 16.90304 21.49375 0.00000 13.42102 12.31962 FLUC EXTERN> 17.87369 17.47120 0.00000 13.01259 0.00000 FLUC PRESS> 0.00000 434.53604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.06872354E-04 -7.06872354E-04 E AT STEP 0 : -3787.0499 -3787.0499 CORR. COEFFICIENT : -0.47545693 -0.47545693 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1291000 2582.00000 -3807.96997 2067.43314 -5875.40311 303.00850 DYNA PROP> 21.10466 -3789.85151 2125.13726 18.11846 1947.66448 DYNA INTERN> 666.28884 923.17078 0.00000 382.00043 289.45646 DYNA EXTERN> -1898.35049 -3691.01432 0.00000 -2546.95481 0.00000 DYNA PRESS> 0.00000 -1298.44299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291000 UPDECI: Nonbond update at step 1291020 UPDECI: Nonbond update at step 1291040 UPDECI: Nonbond update at step 1291060 UPDECI: Nonbond update at step 1291080 DYNA> 1291100 2582.20000 -3806.45127 2052.29620 -5858.74747 300.78999 DYNA PROP> 21.36963 -3786.76975 2110.91629 19.68152 2400.32992 DYNA INTERN> 700.70271 925.98259 0.00000 369.11739 279.58659 DYNA EXTERN> -1853.45253 -3732.73634 0.00000 -2547.94788 0.00000 DYNA PRESS> 0.00000 -1600.21994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291100 UPDECI: Nonbond update at step 1291120 UPDECI: Nonbond update at step 1291140 UPDECI: Nonbond update at step 1291160 UPDECI: Nonbond update at step 1291180 DYNA> 1291200 2582.40000 -3804.28725 2008.08316 -5812.37040 294.31001 DYNA PROP> 21.54621 -3785.64408 2067.83579 18.64317 1767.30861 DYNA INTERN> 682.85854 936.56179 0.00000 367.88007 296.27905 DYNA EXTERN> -1831.77112 -3733.06631 0.00000 -2531.11242 0.00000 DYNA PRESS> 0.00000 -1178.20574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1291200 2582.40000 -3804.28725 2008.08316 -5812.37040 294.31001 DYNA PROP> 21.54621 -3774.17274 2067.83579 30.11451 1767.30861 DYNA INTERN> 682.85854 936.56179 0.00000 367.88007 296.27905 DYNA EXTERN> -1831.77112 -3733.06631 0.00000 -2531.11242 0.00000 DYNA PRESS> 0.00000 -1178.20574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291200 UPDECI: Nonbond update at step 1291220 UPDECI: Nonbond update at step 1291240 UPDECI: Nonbond update at step 1291260 UPDECI: Nonbond update at step 1291280 DYNA> 1291300 2582.60000 -3806.21894 2045.16597 -5851.38491 299.74496 DYNA PROP> 21.17030 -3785.85946 2103.29521 20.35948 2337.28807 DYNA INTERN> 663.64767 915.13157 0.00000 362.62495 305.33879 DYNA EXTERN> -1837.74585 -3712.26097 0.00000 -2548.12106 0.00000 DYNA PRESS> 0.00000 -1558.19205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291300 UPDECI: Nonbond update at step 1291320 UPDECI: Nonbond update at step 1291340 UPDECI: Nonbond update at step 1291360 UPDECI: Nonbond update at step 1291380 DYNA> 1291400 2582.80000 -3805.34271 2033.81678 -5839.15949 298.08160 DYNA PROP> 21.36257 -3785.73149 2092.63915 19.61122 1358.12417 DYNA INTERN> 660.32098 927.84484 0.00000 381.67715 298.05579 DYNA EXTERN> -1833.26960 -3735.39066 0.00000 -2538.39798 0.00000 DYNA PRESS> 0.00000 -905.41611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1291400 2582.80000 -3805.34271 2033.81678 -5839.15949 298.08160 DYNA PROP> 21.36257 -3783.15455 2092.63915 22.18815 1358.12417 DYNA INTERN> 660.32098 927.84484 0.00000 381.67715 298.05579 DYNA EXTERN> -1833.26960 -3735.39066 0.00000 -2538.39798 0.00000 DYNA PRESS> 0.00000 -905.41611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291400 UPDECI: Nonbond update at step 1291420 UPDECI: Nonbond update at step 1291440 UPDECI: Nonbond update at step 1291460 UPDECI: Nonbond update at step 1291480 DYNA> 1291500 2583.00000 -3807.49470 2072.33290 -5879.82760 303.72662 DYNA PROP> 20.98971 -3785.83997 2129.42895 21.65473 2989.77183 DYNA INTERN> 648.17843 906.62794 0.00000 384.73869 290.99661 DYNA EXTERN> -1844.73143 -3704.86518 0.00000 -2560.77267 0.00000 DYNA PRESS> 0.00000 -1993.18122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291500 UPDECI: Nonbond update at step 1291520 UPDECI: Nonbond update at step 1291540 UPDECI: Nonbond update at step 1291560 UPDECI: Nonbond update at step 1291580 DYNA> 1291600 2583.20000 -3808.45041 2059.38445 -5867.83486 301.82886 DYNA PROP> 20.95235 -3786.72672 2116.45007 21.72369 753.21571 DYNA INTERN> 638.15654 903.16585 0.00000 387.33123 296.92163 DYNA EXTERN> -1811.75414 -3731.39578 0.00000 -2550.26019 0.00000 DYNA PRESS> 0.00000 -502.14381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1291600 2583.20000 -3808.45041 2059.38445 -5867.83486 301.82886 DYNA PROP> 20.95235 -3787.62623 2116.45007 20.82418 753.21571 DYNA INTERN> 638.15654 903.16585 0.00000 387.33123 296.92163 DYNA EXTERN> -1811.75414 -3731.39578 0.00000 -2550.26019 0.00000 DYNA PRESS> 0.00000 -502.14381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291600 UPDECI: Nonbond update at step 1291620 UPDECI: Nonbond update at step 1291640 UPDECI: Nonbond update at step 1291660 UPDECI: Nonbond update at step 1291680 DYNA> 1291700 2583.40000 -3804.95015 1995.76266 -5800.71280 292.50428 DYNA PROP> 21.54419 -3787.10166 2056.42707 17.84849 239.41960 DYNA INTERN> 673.94683 949.56724 0.00000 372.07713 312.48290 DYNA EXTERN> -1823.56932 -3730.76834 0.00000 -2554.44924 0.00000 DYNA PRESS> 0.00000 -159.61307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291700 UPDECI: Nonbond update at step 1291720 UPDECI: Nonbond update at step 1291740 UPDECI: Nonbond update at step 1291760 UPDECI: Nonbond update at step 1291780 DYNA> 1291800 2583.60000 -3806.90667 2027.78752 -5834.69418 297.19793 DYNA PROP> 21.21382 -3786.85463 2086.33345 20.05203 2466.42281 DYNA INTERN> 642.89521 951.31090 0.00000 379.72270 311.42353 DYNA EXTERN> -1845.92064 -3720.00360 0.00000 -2554.12228 0.00000 DYNA PRESS> 0.00000 -1644.28187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1291800 2583.60000 -3806.90667 2027.78752 -5834.69418 297.19793 DYNA PROP> 21.21382 -3791.13383 2086.33345 15.77284 2466.42281 DYNA INTERN> 642.89521 951.31090 0.00000 379.72270 311.42353 DYNA EXTERN> -1845.92064 -3720.00360 0.00000 -2554.12228 0.00000 DYNA PRESS> 0.00000 -1644.28187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291800 UPDECI: Nonbond update at step 1291820 UPDECI: Nonbond update at step 1291840 UPDECI: Nonbond update at step 1291860 UPDECI: Nonbond update at step 1291880 DYNA> 1291900 2583.80000 -3808.74269 2034.26405 -5843.00674 298.14715 DYNA PROP> 21.05274 -3787.05144 2091.72056 21.69125 976.15522 DYNA INTERN> 651.07971 945.24690 0.00000 371.30686 295.43734 DYNA EXTERN> -1811.29370 -3719.51710 0.00000 -2575.26675 0.00000 DYNA PRESS> 0.00000 -650.77015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1291900 UPDECI: Nonbond update at step 1291920 UPDECI: Nonbond update at step 1291940 UPDECI: Nonbond update at step 1291960 UPDECI: Nonbond update at step 1291980 DYNA> 1292000 2584.00000 -3807.91373 2025.33950 -5833.25323 296.83914 DYNA PROP> 21.04374 -3787.21332 2083.26859 20.70041 3017.42400 DYNA INTERN> 652.58581 933.76942 0.00000 373.23385 330.02385 DYNA EXTERN> -1835.71912 -3716.51333 0.00000 -2570.63373 0.00000 DYNA PRESS> 0.00000 -2011.61600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2584.00000 -3806.13652 2034.64738 -5840.78390 298.20333 AVER PROP> 21.28692 -3786.51451 2093.51804 19.62201 2024.35063 AVER INTERN> 666.15536 937.30010 0.00000 377.63191 299.43966 AVER EXTERN> -1839.23065 -3729.65348 0.00000 -2552.42681 0.00000 AVER PRESS> 0.00000 -1349.56709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2584.00000 1.27269 23.20650 23.93634 3.40121 FLUC PROP> 0.23080 0.57161 22.46659 1.23280 681.85536 FLUC INTERN> 18.53833 17.99295 0.00000 12.86548 12.47763 FLUC EXTERN> 21.43550 20.76387 0.00000 11.35237 0.00000 FLUC PRESS> 0.00000 454.57024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23869025E-03 -1.23869025E-03 E AT STEP 0 : -3785.8946 -3785.8946 CORR. COEFFICIENT : -0.62556390 -0.62556390 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1292000 2584.00000 -3807.91373 2025.33950 -5833.25323 296.83914 DYNA PROP> 21.04374 -3794.07534 2083.26859 13.83839 3017.42400 DYNA INTERN> 652.58581 933.76942 0.00000 373.23385 330.02385 DYNA EXTERN> -1835.71912 -3716.51333 0.00000 -2570.63373 0.00000 DYNA PRESS> 0.00000 -2011.61600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292000 UPDECI: Nonbond update at step 1292020 UPDECI: Nonbond update at step 1292040 UPDECI: Nonbond update at step 1292060 UPDECI: Nonbond update at step 1292080 DYNA> 1292100 2584.20000 -3808.84334 2026.33854 -5835.18188 296.98557 DYNA PROP> 21.02157 -3787.23332 2083.89070 21.61003 2436.38963 DYNA INTERN> 671.90773 929.26297 0.00000 379.88224 321.44715 DYNA EXTERN> -1822.84889 -3739.78931 0.00000 -2575.04377 0.00000 DYNA PRESS> 0.00000 -1624.25975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292100 UPDECI: Nonbond update at step 1292120 UPDECI: Nonbond update at step 1292140 UPDECI: Nonbond update at step 1292160 UPDECI: Nonbond update at step 1292180 DYNA> 1292200 2584.40000 -3807.52412 2035.75601 -5843.28013 298.36581 DYNA PROP> 21.43175 -3787.40190 2094.32486 20.12222 1427.78244 DYNA INTERN> 652.69680 912.36429 0.00000 381.36500 304.76557 DYNA EXTERN> -1821.46744 -3701.76203 0.00000 -2571.24232 0.00000 DYNA PRESS> 0.00000 -951.85496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1292200 2584.40000 -3807.52412 2035.75601 -5843.28013 298.36581 DYNA PROP> 21.43175 -3796.15700 2094.32486 11.36712 1427.78244 DYNA INTERN> 652.69680 912.36429 0.00000 381.36500 304.76557 DYNA EXTERN> -1821.46744 -3701.76203 0.00000 -2571.24232 0.00000 DYNA PRESS> 0.00000 -951.85496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292200 UPDECI: Nonbond update at step 1292220 UPDECI: Nonbond update at step 1292240 UPDECI: Nonbond update at step 1292260 UPDECI: Nonbond update at step 1292280 DYNA> 1292300 2584.60000 -3804.30860 2001.06906 -5805.37766 293.28200 DYNA PROP> 21.60337 -3786.31959 2061.83016 17.98902 1630.98569 DYNA INTERN> 674.11573 951.74872 0.00000 386.29679 297.77565 DYNA EXTERN> -1828.56070 -3747.23476 0.00000 -2539.51909 0.00000 DYNA PRESS> 0.00000 -1087.32379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292300 UPDECI: Nonbond update at step 1292320 UPDECI: Nonbond update at step 1292340 UPDECI: Nonbond update at step 1292360 UPDECI: Nonbond update at step 1292380 DYNA> 1292400 2584.80000 -3806.08767 2021.92007 -5828.00774 296.33798 DYNA PROP> 21.22530 -3785.38014 2080.02951 20.70752 2636.77256 DYNA INTERN> 661.90690 967.23654 0.00000 380.89145 301.67893 DYNA EXTERN> -1868.03499 -3724.18456 0.00000 -2547.50201 0.00000 DYNA PRESS> 0.00000 -1757.84837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1292400 2584.80000 -3806.08767 2021.92007 -5828.00774 296.33798 DYNA PROP> 21.22530 -3787.72056 2080.02951 18.36711 2636.77256 DYNA INTERN> 661.90690 967.23654 0.00000 380.89145 301.67893 DYNA EXTERN> -1868.03499 -3724.18456 0.00000 -2547.50201 0.00000 DYNA PRESS> 0.00000 -1757.84837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292400 UPDECI: Nonbond update at step 1292420 UPDECI: Nonbond update at step 1292440 UPDECI: Nonbond update at step 1292460 UPDECI: Nonbond update at step 1292480 DYNA> 1292500 2585.00000 -3805.89020 2066.10673 -5871.99693 302.81410 DYNA PROP> 21.20591 -3785.10711 2123.60285 20.78309 2724.47314 DYNA INTERN> 674.52103 947.92064 0.00000 369.20021 288.30815 DYNA EXTERN> -1873.63639 -3733.56531 0.00000 -2544.74527 0.00000 DYNA PRESS> 0.00000 -1816.31542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292500 UPDECI: Nonbond update at step 1292520 UPDECI: Nonbond update at step 1292540 UPDECI: Nonbond update at step 1292560 UPDECI: Nonbond update at step 1292580 DYNA> 1292600 2585.20000 -3804.19461 2035.00566 -5839.20026 298.25584 DYNA PROP> 21.40429 -3785.22653 2094.11532 18.96808 1110.05625 DYNA INTERN> 667.83153 931.32534 0.00000 368.45381 303.19987 DYNA EXTERN> -1838.97244 -3726.89323 0.00000 -2544.14513 0.00000 DYNA PRESS> 0.00000 -740.03750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1292600 2585.20000 -3804.19461 2035.00566 -5839.20026 298.25584 DYNA PROP> 21.40429 -3782.80875 2094.11532 21.38585 1110.05625 DYNA INTERN> 667.83153 931.32534 0.00000 368.45381 303.19987 DYNA EXTERN> -1838.97244 -3726.89323 0.00000 -2544.14513 0.00000 DYNA PRESS> 0.00000 -740.03750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292600 UPDECI: Nonbond update at step 1292620 UPDECI: Nonbond update at step 1292640 UPDECI: Nonbond update at step 1292660 UPDECI: Nonbond update at step 1292680 DYNA> 1292700 2585.40000 -3804.80895 2049.64592 -5854.45487 300.40156 DYNA PROP> 21.27419 -3784.72778 2107.71350 20.08116 1350.68450 DYNA INTERN> 661.31810 923.32869 0.00000 378.54206 310.51660 DYNA EXTERN> -1870.26929 -3715.90722 0.00000 -2541.98381 0.00000 DYNA PRESS> 0.00000 -900.45634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292700 UPDECI: Nonbond update at step 1292720 UPDECI: Nonbond update at step 1292740 UPDECI: Nonbond update at step 1292760 UPDECI: Nonbond update at step 1292780 DYNA> 1292800 2585.60000 -3802.56669 2018.64339 -5821.21008 295.85774 DYNA PROP> 21.50548 -3783.92906 2078.20942 18.63763 3097.19223 DYNA INTERN> 688.65399 946.29998 0.00000 388.76990 302.83841 DYNA EXTERN> -1896.00239 -3714.02893 0.00000 -2537.74104 0.00000 DYNA PRESS> 0.00000 -2064.79482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1292800 2585.60000 -3802.56669 2018.64339 -5821.21008 295.85774 DYNA PROP> 21.50548 -3786.93970 2078.20942 15.62699 3097.19223 DYNA INTERN> 688.65399 946.29998 0.00000 388.76990 302.83841 DYNA EXTERN> -1896.00239 -3714.02893 0.00000 -2537.74104 0.00000 DYNA PRESS> 0.00000 -2064.79482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292800 UPDECI: Nonbond update at step 1292820 UPDECI: Nonbond update at step 1292840 UPDECI: Nonbond update at step 1292860 UPDECI: Nonbond update at step 1292880 DYNA> 1292900 2585.80000 -3803.65941 2049.89813 -5853.55754 300.43852 DYNA PROP> 21.29896 -3782.96766 2108.76590 20.69175 2270.29844 DYNA INTERN> 672.96962 950.57576 0.00000 353.23772 299.86251 DYNA EXTERN> -1891.48252 -3711.99069 0.00000 -2526.72994 0.00000 DYNA PRESS> 0.00000 -1513.53229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1292900 UPDECI: Nonbond update at step 1292920 UPDECI: Nonbond update at step 1292940 UPDECI: Nonbond update at step 1292960 UPDECI: Nonbond update at step 1292980 DYNA> 1293000 2586.00000 -3802.45428 2050.01952 -5852.47380 300.45631 DYNA PROP> 21.41147 -3783.20469 2109.09135 19.24958 1188.15954 DYNA INTERN> 668.97789 981.78587 0.00000 381.47775 275.26453 DYNA EXTERN> -1867.50723 -3766.00534 0.00000 -2526.46726 0.00000 DYNA PRESS> 0.00000 -792.10636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2586.00000 -3804.94819 2034.93086 -5839.87905 298.24488 AVER PROP> 21.31510 -3785.28625 2093.91655 19.66195 2167.29514 AVER INTERN> 667.28889 945.09037 0.00000 377.74891 300.95092 AVER EXTERN> -1853.88362 -3731.00490 0.00000 -2546.06962 0.00000 AVER PRESS> 0.00000 -1444.86343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2586.00000 1.81170 24.19599 24.81041 3.54623 FLUC PROP> 0.22989 1.41911 23.47503 1.23629 858.93174 FLUC INTERN> 18.85856 20.09192 0.00000 11.70998 11.72509 FLUC EXTERN> 24.55078 19.75730 0.00000 15.95775 0.00000 FLUC PRESS> 0.00000 572.62116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.72966431E-03 4.72966431E-03 E AT STEP 0 : -3787.6534 -3787.6534 CORR. COEFFICIENT : 0.96210853 0.96210853 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1293000 2586.00000 -3802.45428 2050.01952 -5852.47380 300.45631 DYNA PROP> 21.41147 -3781.48272 2109.09135 20.97156 1188.15954 DYNA INTERN> 668.97789 981.78587 0.00000 381.47775 275.26453 DYNA EXTERN> -1867.50723 -3766.00534 0.00000 -2526.46726 0.00000 DYNA PRESS> 0.00000 -792.10636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293000 UPDECI: Nonbond update at step 1293020 UPDECI: Nonbond update at step 1293040 UPDECI: Nonbond update at step 1293060 UPDECI: Nonbond update at step 1293080 DYNA> 1293100 2586.20000 -3801.65038 2038.23378 -5839.88417 298.72896 DYNA PROP> 21.75050 -3784.14104 2098.83200 17.50935 1439.59344 DYNA INTERN> 667.78710 922.03905 0.00000 393.88897 286.15281 DYNA EXTERN> -1814.77493 -3755.50697 0.00000 -2539.47020 0.00000 DYNA PRESS> 0.00000 -959.72896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293100 UPDECI: Nonbond update at step 1293120 UPDECI: Nonbond update at step 1293140 UPDECI: Nonbond update at step 1293160 UPDECI: Nonbond update at step 1293180 DYNA> 1293200 2586.40000 -3803.85642 2013.28224 -5817.13866 295.07200 DYNA PROP> 21.37749 -3784.87711 2072.26023 18.97931 1061.20297 DYNA INTERN> 655.97660 971.70085 0.00000 378.80747 296.45778 DYNA EXTERN> -1824.64588 -3750.26732 0.00000 -2545.16815 0.00000 DYNA PRESS> 0.00000 -707.46865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1293200 2586.40000 -3803.85642 2013.28224 -5817.13866 295.07200 DYNA PROP> 21.37749 -3785.76705 2072.26023 18.08938 1061.20297 DYNA INTERN> 655.97660 971.70085 0.00000 378.80747 296.45778 DYNA EXTERN> -1824.64588 -3750.26732 0.00000 -2545.16815 0.00000 DYNA PRESS> 0.00000 -707.46865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293200 UPDECI: Nonbond update at step 1293220 UPDECI: Nonbond update at step 1293240 UPDECI: Nonbond update at step 1293260 UPDECI: Nonbond update at step 1293280 DYNA> 1293300 2586.60000 -3805.19715 2029.89237 -5835.08952 297.50642 DYNA PROP> 21.31777 -3785.68271 2088.52148 19.51444 2263.69020 DYNA INTERN> 680.19999 915.57621 0.00000 402.75642 291.76701 DYNA EXTERN> -1834.39778 -3725.42469 0.00000 -2565.56667 0.00000 DYNA PRESS> 0.00000 -1509.12680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293300 UPDECI: Nonbond update at step 1293320 UPDECI: Nonbond update at step 1293340 UPDECI: Nonbond update at step 1293360 UPDECI: Nonbond update at step 1293380 DYNA> 1293400 2586.80000 -3804.86123 2049.44599 -5854.30722 300.37225 DYNA PROP> 21.30955 -3784.62706 2107.64280 20.23418 1850.41501 DYNA INTERN> 645.74141 934.64115 0.00000 374.71398 291.53782 DYNA EXTERN> -1777.81255 -3772.39569 0.00000 -2550.73335 0.00000 DYNA PRESS> 0.00000 -1233.61001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1293400 2586.80000 -3804.86123 2049.44599 -5854.30722 300.37225 DYNA PROP> 21.30955 -3789.23850 2107.64280 15.62273 1850.41501 DYNA INTERN> 645.74141 934.64115 0.00000 374.71398 291.53782 DYNA EXTERN> -1777.81255 -3772.39569 0.00000 -2550.73335 0.00000 DYNA PRESS> 0.00000 -1233.61001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293400 UPDECI: Nonbond update at step 1293420 UPDECI: Nonbond update at step 1293440 UPDECI: Nonbond update at step 1293460 UPDECI: Nonbond update at step 1293480 DYNA> 1293500 2587.00000 -3802.25690 2046.04370 -5848.30059 299.87361 DYNA PROP> 21.63999 -3784.91852 2106.80592 17.33838 2337.46208 DYNA INTERN> 682.15878 956.98305 0.00000 381.58449 272.76446 DYNA EXTERN> -1827.40983 -3762.13601 0.00000 -2552.24553 0.00000 DYNA PRESS> 0.00000 -1558.30806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293500 UPDECI: Nonbond update at step 1293520 UPDECI: Nonbond update at step 1293540 UPDECI: Nonbond update at step 1293560 UPDECI: Nonbond update at step 1293580 DYNA> 1293600 2587.20000 -3804.84631 2039.84731 -5844.69362 298.96545 DYNA PROP> 21.34672 -3784.51133 2098.08606 20.33498 2638.35378 DYNA INTERN> 686.55124 906.49445 0.00000 359.92636 317.66954 DYNA EXTERN> -1855.95435 -3726.75541 0.00000 -2532.62545 0.00000 DYNA PRESS> 0.00000 -1758.90252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1293600 2587.20000 -3804.84631 2039.84731 -5844.69362 298.96545 DYNA PROP> 21.34672 -3788.65120 2098.08606 16.19511 2638.35378 DYNA INTERN> 686.55124 906.49445 0.00000 359.92636 317.66954 DYNA EXTERN> -1855.95435 -3726.75541 0.00000 -2532.62545 0.00000 DYNA PRESS> 0.00000 -1758.90252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293600 UPDECI: Nonbond update at step 1293620 UPDECI: Nonbond update at step 1293640 UPDECI: Nonbond update at step 1293660 UPDECI: Nonbond update at step 1293680 DYNA> 1293700 2587.40000 -3802.70247 2020.38993 -5823.09240 296.11372 DYNA PROP> 21.44974 -3783.32263 2079.49216 19.37984 1848.74840 DYNA INTERN> 678.17536 927.07018 0.00000 354.26115 320.42992 DYNA EXTERN> -1844.65298 -3729.38083 0.00000 -2528.99521 0.00000 DYNA PRESS> 0.00000 -1232.49893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293700 UPDECI: Nonbond update at step 1293720 UPDECI: Nonbond update at step 1293740 UPDECI: Nonbond update at step 1293760 UPDECI: Nonbond update at step 1293780 DYNA> 1293800 2587.60000 -3804.80700 2088.91158 -5893.71858 306.15644 DYNA PROP> 21.20266 -3784.05509 2146.33502 20.75192 1223.66411 DYNA INTERN> 652.38329 910.22965 0.00000 366.26712 308.93614 DYNA EXTERN> -1836.70378 -3750.20635 0.00000 -2544.62465 0.00000 DYNA PRESS> 0.00000 -815.77608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1293800 2587.60000 -3804.80700 2088.91158 -5893.71858 306.15644 DYNA PROP> 21.20266 -3785.61145 2146.33502 19.19555 1223.66411 DYNA INTERN> 652.38329 910.22965 0.00000 366.26712 308.93614 DYNA EXTERN> -1836.70378 -3750.20635 0.00000 -2544.62465 0.00000 DYNA PRESS> 0.00000 -815.77608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293800 UPDECI: Nonbond update at step 1293820 UPDECI: Nonbond update at step 1293840 UPDECI: Nonbond update at step 1293860 UPDECI: Nonbond update at step 1293880 DYNA> 1293900 2587.80000 -3805.06702 2023.40676 -5828.47378 296.55588 DYNA PROP> 21.10776 -3784.75381 2081.48836 20.31321 1545.80573 DYNA INTERN> 644.96901 947.80416 0.00000 380.13800 316.41101 DYNA EXTERN> -1838.21024 -3730.87547 0.00000 -2548.71026 0.00000 DYNA PRESS> 0.00000 -1030.53715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1293900 UPDECI: Nonbond update at step 1293920 UPDECI: Nonbond update at step 1293940 UPDECI: Nonbond update at step 1293960 UPDECI: Nonbond update at step 1293980 DYNA> 1294000 2588.00000 -3806.18131 2053.45793 -5859.63925 300.96026 DYNA PROP> 21.19438 -3785.31770 2111.19667 20.86361 2744.70345 DYNA INTERN> 698.71274 867.49178 0.00000 397.87322 295.91897 DYNA EXTERN> -1818.26926 -3753.29797 0.00000 -2548.06872 0.00000 DYNA PRESS> 0.00000 -1829.80230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2588.00000 -3804.05821 2034.32742 -5838.38562 298.15644 AVER PROP> 21.37880 -3784.48659 2093.04470 19.57162 2037.61594 AVER INTERN> 673.18262 932.07785 0.00000 378.66842 300.64671 AVER EXTERN> -1835.96390 -3739.76493 0.00000 -2547.23238 0.00000 AVER PRESS> 0.00000 -1358.41062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2588.00000 1.25322 23.75514 24.40598 3.48162 FLUC PROP> 0.21231 0.69843 23.09578 1.14795 730.65467 FLUC INTERN> 17.66317 21.25994 0.00000 16.24933 12.70560 FLUC EXTERN> 21.10835 21.05762 0.00000 11.76728 0.00000 FLUC PRESS> 0.00000 487.10311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.13888517E-04 -4.13888517E-04 E AT STEP 0 : -3784.2794 -3784.2794 CORR. COEFFICIENT : -0.17106887 -0.17106887 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1294000 2588.00000 -3806.18131 2053.45793 -5859.63925 300.96026 DYNA PROP> 21.19438 -3793.15040 2111.19667 13.03092 2744.70345 DYNA INTERN> 698.71274 867.49178 0.00000 397.87322 295.91897 DYNA EXTERN> -1818.26926 -3753.29797 0.00000 -2548.06872 0.00000 DYNA PRESS> 0.00000 -1829.80230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294000 UPDECI: Nonbond update at step 1294020 UPDECI: Nonbond update at step 1294040 UPDECI: Nonbond update at step 1294060 UPDECI: Nonbond update at step 1294080 DYNA> 1294100 2588.20000 -3803.67470 2016.42615 -5820.10085 295.53278 DYNA PROP> 21.78449 -3784.78789 2076.59401 18.88682 2660.72372 DYNA INTERN> 682.76518 939.15475 0.00000 362.86445 318.95017 DYNA EXTERN> -1809.94195 -3762.23544 0.00000 -2551.65801 0.00000 DYNA PRESS> 0.00000 -1773.81581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294100 UPDECI: Nonbond update at step 1294120 UPDECI: Nonbond update at step 1294140 UPDECI: Nonbond update at step 1294160 UPDECI: Nonbond update at step 1294180 DYNA> 1294200 2588.40000 -3804.06030 2011.14548 -5815.20578 294.75883 DYNA PROP> 21.37309 -3784.51903 2070.06533 19.54127 1994.95506 DYNA INTERN> 667.75979 928.04982 0.00000 391.03133 315.47108 DYNA EXTERN> -1846.80706 -3713.95545 0.00000 -2556.75530 0.00000 DYNA PRESS> 0.00000 -1329.97004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1294200 2588.40000 -3804.06030 2011.14548 -5815.20578 294.75883 DYNA PROP> 21.37309 -3792.50855 2070.06533 11.55175 1994.95506 DYNA INTERN> 667.75979 928.04982 0.00000 391.03133 315.47108 DYNA EXTERN> -1846.80706 -3713.95545 0.00000 -2556.75530 0.00000 DYNA PRESS> 0.00000 -1329.97004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294200 UPDECI: Nonbond update at step 1294220 UPDECI: Nonbond update at step 1294240 UPDECI: Nonbond update at step 1294260 UPDECI: Nonbond update at step 1294280 DYNA> 1294300 2588.60000 -3802.95192 2016.23820 -5819.19012 295.50523 DYNA PROP> 21.67266 -3785.55111 2077.40244 17.40081 2648.01754 DYNA INTERN> 705.86963 930.17675 0.00000 378.71348 305.98423 DYNA EXTERN> -1836.16914 -3730.51857 0.00000 -2573.24651 0.00000 DYNA PRESS> 0.00000 -1765.34503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294300 UPDECI: Nonbond update at step 1294320 UPDECI: Nonbond update at step 1294340 UPDECI: Nonbond update at step 1294360 UPDECI: Nonbond update at step 1294380 DYNA> 1294400 2588.80000 -3805.97889 2053.71669 -5859.69558 300.99818 DYNA PROP> 21.31711 -3785.46067 2112.34294 20.51822 3340.82863 DYNA INTERN> 660.55424 932.28891 0.00000 382.46519 294.61135 DYNA EXTERN> -1814.61578 -3731.55061 0.00000 -2583.44888 0.00000 DYNA PRESS> 0.00000 -2227.21908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1294400 2588.80000 -3805.97889 2053.71669 -5859.69558 300.99818 DYNA PROP> 21.31711 -3781.67001 2112.34294 24.30888 3340.82863 DYNA INTERN> 660.55424 932.28891 0.00000 382.46519 294.61135 DYNA EXTERN> -1814.61578 -3731.55061 0.00000 -2583.44888 0.00000 DYNA PRESS> 0.00000 -2227.21908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294400 UPDECI: Nonbond update at step 1294420 UPDECI: Nonbond update at step 1294440 UPDECI: Nonbond update at step 1294460 UPDECI: Nonbond update at step 1294480 DYNA> 1294500 2589.00000 -3805.74713 2018.32231 -5824.06944 295.81069 DYNA PROP> 21.41325 -3785.89198 2077.64304 19.85515 1874.46081 DYNA INTERN> 679.26848 919.94013 0.00000 373.48504 312.11352 DYNA EXTERN> -1806.63682 -3715.89108 0.00000 -2586.34870 0.00000 DYNA PRESS> 0.00000 -1249.64054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294500 UPDECI: Nonbond update at step 1294520 UPDECI: Nonbond update at step 1294540 UPDECI: Nonbond update at step 1294560 UPDECI: Nonbond update at step 1294580 DYNA> 1294600 2589.20000 -3806.23974 2018.85974 -5825.09948 295.88945 DYNA PROP> 21.40136 -3785.18793 2077.42258 21.05181 3501.00203 DYNA INTERN> 669.92478 955.61873 0.00000 370.62550 294.12981 DYNA EXTERN> -1816.62018 -3728.03981 0.00000 -2570.73831 0.00000 DYNA PRESS> 0.00000 -2334.00135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1294600 2589.20000 -3806.23974 2018.85974 -5825.09948 295.88945 DYNA PROP> 21.40136 -3786.73891 2077.42258 19.50083 3501.00203 DYNA INTERN> 669.92478 955.61873 0.00000 370.62550 294.12981 DYNA EXTERN> -1816.62018 -3728.03981 0.00000 -2570.73831 0.00000 DYNA PRESS> 0.00000 -2334.00135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294600 UPDECI: Nonbond update at step 1294620 UPDECI: Nonbond update at step 1294640 UPDECI: Nonbond update at step 1294660 UPDECI: Nonbond update at step 1294680 DYNA> 1294700 2589.40000 -3802.58344 2028.31952 -5830.90296 297.27590 DYNA PROP> 21.85763 -3784.42843 2089.06562 18.15501 1904.58683 DYNA INTERN> 686.85684 910.52784 0.00000 380.04862 315.66392 DYNA EXTERN> -1805.21939 -3759.22196 0.00000 -2559.55883 0.00000 DYNA PRESS> 0.00000 -1269.72456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294700 UPDECI: Nonbond update at step 1294720 UPDECI: Nonbond update at step 1294740 UPDECI: Nonbond update at step 1294760 UPDECI: Nonbond update at step 1294780 DYNA> 1294800 2589.60000 -3804.03691 2063.37163 -5867.40854 302.41323 DYNA PROP> 21.60361 -3784.77409 2122.90916 19.26282 1987.02268 DYNA INTERN> 666.60203 877.59786 0.00000 369.06756 322.89343 DYNA EXTERN> -1819.66825 -3727.22730 0.00000 -2556.67387 0.00000 DYNA PRESS> 0.00000 -1324.68179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1294800 2589.60000 -3804.03691 2063.37163 -5867.40854 302.41323 DYNA PROP> 21.60361 -3780.81931 2122.90916 23.21760 1987.02268 DYNA INTERN> 666.60203 877.59786 0.00000 369.06756 322.89343 DYNA EXTERN> -1819.66825 -3727.22730 0.00000 -2556.67387 0.00000 DYNA PRESS> 0.00000 -1324.68179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294800 UPDECI: Nonbond update at step 1294820 UPDECI: Nonbond update at step 1294840 UPDECI: Nonbond update at step 1294860 UPDECI: Nonbond update at step 1294880 DYNA> 1294900 2589.80000 -3804.89489 2062.97804 -5867.87293 302.35555 DYNA PROP> 21.39765 -3784.78231 2121.56695 20.11257 1614.05310 DYNA INTERN> 663.60158 914.47952 0.00000 379.70429 299.46256 DYNA EXTERN> -1849.22260 -3723.91518 0.00000 -2551.98309 0.00000 DYNA PRESS> 0.00000 -1076.03540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1294900 UPDECI: Nonbond update at step 1294920 UPDECI: Nonbond update at step 1294940 UPDECI: Nonbond update at step 1294960 UPDECI: Nonbond update at step 1294980 DYNA> 1295000 2590.00000 -3802.17653 2045.38300 -5847.55953 299.77677 DYNA PROP> 21.64630 -3784.43752 2105.75906 17.73901 3017.65636 DYNA INTERN> 679.69207 949.58658 0.00000 361.11152 305.38128 DYNA EXTERN> -1856.71704 -3734.74726 0.00000 -2551.86667 0.00000 DYNA PRESS> 0.00000 -2011.77090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2590.00000 -3804.59624 2034.79204 -5839.38828 298.22453 AVER PROP> 21.45003 -3784.87275 2093.95589 19.72349 2143.84408 AVER INTERN> 672.57203 929.89930 0.00000 373.29744 304.46546 AVER EXTERN> -1825.87080 -3729.88640 0.00000 -2563.86529 0.00000 AVER PRESS> 0.00000 -1429.22939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2590.00000 1.15860 24.65449 25.17422 3.61343 FLUC PROP> 0.21602 0.47802 23.99678 1.15314 764.71677 FLUC INTERN> 17.13802 20.83020 0.00000 12.83362 12.11426 FLUC EXTERN> 20.79448 17.28853 0.00000 13.50783 0.00000 FLUC PRESS> 0.00000 509.81118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.33076152E-04 6.33076152E-04 E AT STEP 0 : -3785.1896 -3785.1896 CORR. COEFFICIENT : 0.38231386 0.38231386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1295000 2590.00000 -3802.17653 2045.38300 -5847.55953 299.77677 DYNA PROP> 21.64630 -3775.01602 2105.75906 27.16051 3017.65636 DYNA INTERN> 679.69207 949.58658 0.00000 361.11152 305.38128 DYNA EXTERN> -1856.71704 -3734.74726 0.00000 -2551.86667 0.00000 DYNA PRESS> 0.00000 -2011.77090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295000 UPDECI: Nonbond update at step 1295020 UPDECI: Nonbond update at step 1295040 UPDECI: Nonbond update at step 1295060 UPDECI: Nonbond update at step 1295080 DYNA> 1295100 2590.20000 -3802.32746 2039.91009 -5842.23755 298.97465 DYNA PROP> 21.65401 -3783.62658 2099.78248 18.70088 2204.23991 DYNA INTERN> 687.50284 925.18739 0.00000 360.39264 308.73585 DYNA EXTERN> -1848.55467 -3724.67097 0.00000 -2550.83063 0.00000 DYNA PRESS> 0.00000 -1469.49327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295100 UPDECI: Nonbond update at step 1295120 UPDECI: Nonbond update at step 1295140 UPDECI: Nonbond update at step 1295160 UPDECI: Nonbond update at step 1295180 DYNA> 1295200 2590.40000 -3803.10338 2032.83481 -5835.93819 297.93768 DYNA PROP> 21.27708 -3783.07905 2091.31995 20.02433 2772.50412 DYNA INTERN> 653.18171 932.22736 0.00000 395.18147 321.25544 DYNA EXTERN> -1854.26154 -3723.62278 0.00000 -2559.89985 0.00000 DYNA PRESS> 0.00000 -1848.33608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1295200 2590.40000 -3803.10338 2032.83481 -5835.93819 297.93768 DYNA PROP> 21.27708 -3783.67096 2091.31995 19.43242 2772.50412 DYNA INTERN> 653.18171 932.22736 0.00000 395.18147 321.25544 DYNA EXTERN> -1854.26154 -3723.62278 0.00000 -2559.89985 0.00000 DYNA PRESS> 0.00000 -1848.33608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295200 UPDECI: Nonbond update at step 1295220 UPDECI: Nonbond update at step 1295240 UPDECI: Nonbond update at step 1295260 UPDECI: Nonbond update at step 1295280 DYNA> 1295300 2590.60000 -3802.01655 2015.00273 -5817.01928 295.32416 DYNA PROP> 21.46449 -3783.62045 2075.16776 18.39610 1988.80850 DYNA INTERN> 685.34358 962.53118 0.00000 390.97962 290.94511 DYNA EXTERN> -1833.50256 -3760.00005 0.00000 -2553.31615 0.00000 DYNA PRESS> 0.00000 -1325.87233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295300 UPDECI: Nonbond update at step 1295320 UPDECI: Nonbond update at step 1295340 UPDECI: Nonbond update at step 1295360 UPDECI: Nonbond update at step 1295380 DYNA> 1295400 2590.80000 -3802.96657 2042.59147 -5845.55804 299.36764 DYNA PROP> 21.23326 -3783.03492 2100.91011 19.93165 2473.83966 DYNA INTERN> 671.15464 957.02818 0.00000 374.44175 306.94034 DYNA EXTERN> -1862.47022 -3726.24647 0.00000 -2566.40625 0.00000 DYNA PRESS> 0.00000 -1649.22644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1295400 2590.80000 -3802.96657 2042.59147 -5845.55804 299.36764 DYNA PROP> 21.23326 -3785.54578 2100.91011 17.42079 2473.83966 DYNA INTERN> 671.15464 957.02818 0.00000 374.44175 306.94034 DYNA EXTERN> -1862.47022 -3726.24647 0.00000 -2566.40625 0.00000 DYNA PRESS> 0.00000 -1649.22644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295400 UPDECI: Nonbond update at step 1295420 UPDECI: Nonbond update at step 1295440 UPDECI: Nonbond update at step 1295460 UPDECI: Nonbond update at step 1295480 DYNA> 1295500 2591.00000 -3803.48460 2077.73601 -5881.22061 304.51852 DYNA PROP> 20.90246 -3781.95951 2134.40740 21.52509 918.17094 DYNA INTERN> 623.09163 945.66136 0.00000 358.43207 294.68139 DYNA EXTERN> -1814.55137 -3748.05746 0.00000 -2540.47824 0.00000 DYNA PRESS> 0.00000 -612.11396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295500 UPDECI: Nonbond update at step 1295520 UPDECI: Nonbond update at step 1295540 UPDECI: Nonbond update at step 1295560 UPDECI: Nonbond update at step 1295580 DYNA> 1295600 2591.20000 -3800.67228 2063.67984 -5864.35211 302.45841 DYNA PROP> 21.45210 -3781.46906 2122.35732 19.20321 1168.22846 DYNA INTERN> 672.32268 926.93665 0.00000 374.86476 297.53258 DYNA EXTERN> -1856.78026 -3750.48625 0.00000 -2528.74226 0.00000 DYNA PRESS> 0.00000 -778.81897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1295600 2591.20000 -3800.67228 2063.67984 -5864.35211 302.45841 DYNA PROP> 21.45210 -3782.70684 2122.35732 17.96544 1168.22846 DYNA INTERN> 672.32268 926.93665 0.00000 374.86476 297.53258 DYNA EXTERN> -1856.78026 -3750.48625 0.00000 -2528.74226 0.00000 DYNA PRESS> 0.00000 -778.81897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295600 UPDECI: Nonbond update at step 1295620 UPDECI: Nonbond update at step 1295640 UPDECI: Nonbond update at step 1295660 UPDECI: Nonbond update at step 1295680 DYNA> 1295700 2591.40000 -3802.74016 2072.08174 -5874.82190 303.68981 DYNA PROP> 21.25017 -3781.90344 2129.54100 20.83672 2272.41820 DYNA INTERN> 663.60338 922.91477 0.00000 384.13702 297.12135 DYNA EXTERN> -1851.49064 -3749.99043 0.00000 -2541.11734 0.00000 DYNA PRESS> 0.00000 -1514.94546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295700 UPDECI: Nonbond update at step 1295720 UPDECI: Nonbond update at step 1295740 UPDECI: Nonbond update at step 1295760 UPDECI: Nonbond update at step 1295780 DYNA> 1295800 2591.60000 -3801.17022 1989.36865 -5790.53887 291.56716 DYNA PROP> 21.42600 -3782.40553 2048.37196 18.76469 2944.06673 DYNA INTERN> 680.20982 974.05049 0.00000 371.87179 295.33425 DYNA EXTERN> -1849.36715 -3704.21139 0.00000 -2558.42668 0.00000 DYNA PRESS> 0.00000 -1962.71115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1295800 2591.60000 -3801.17022 1989.36865 -5790.53887 291.56716 DYNA PROP> 21.42600 -3779.80736 2048.37196 21.36286 2944.06673 DYNA INTERN> 680.20982 974.05049 0.00000 371.87179 295.33425 DYNA EXTERN> -1849.36715 -3704.21139 0.00000 -2558.42668 0.00000 DYNA PRESS> 0.00000 -1962.71115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295800 UPDECI: Nonbond update at step 1295820 UPDECI: Nonbond update at step 1295840 UPDECI: Nonbond update at step 1295860 UPDECI: Nonbond update at step 1295880 DYNA> 1295900 2591.80000 -3801.30142 2065.49116 -5866.79258 302.72388 DYNA PROP> 21.19949 -3781.64874 2122.92760 19.65269 1882.61165 DYNA INTERN> 674.21564 948.36890 0.00000 367.60278 289.94979 DYNA EXTERN> -1853.76140 -3746.44733 0.00000 -2546.72097 0.00000 DYNA PRESS> 0.00000 -1255.07443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1295900 UPDECI: Nonbond update at step 1295920 UPDECI: Nonbond update at step 1295940 UPDECI: Nonbond update at step 1295960 UPDECI: Nonbond update at step 1295980 DYNA> 1296000 2592.00000 -3801.00649 2045.79896 -5846.80545 299.83774 DYNA PROP> 21.27531 -3780.94700 2103.53153 20.05949 1822.99594 DYNA INTERN> 692.03957 916.91677 0.00000 380.80766 290.58629 DYNA EXTERN> -1859.90673 -3721.55041 0.00000 -2545.69860 0.00000 DYNA PRESS> 0.00000 -1215.33063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2592.00000 -3802.02380 2043.93158 -5845.95537 299.56405 AVER PROP> 21.34720 -3782.52150 2102.43711 19.50230 2049.47227 AVER INTERN> 671.54981 932.83292 0.00000 372.93488 305.06963 AVER EXTERN> -1839.69737 -3739.18532 0.00000 -2549.45992 0.00000 AVER PRESS> 0.00000 -1366.31485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2592.00000 1.37042 25.67475 26.34039 3.76296 FLUC PROP> 0.21405 0.82389 25.11274 1.12294 675.20842 FLUC INTERN> 18.51070 21.97221 0.00000 14.22700 12.68825 FLUC EXTERN> 17.66582 20.82321 0.00000 10.08788 0.00000 FLUC PRESS> 0.00000 450.13894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41637670E-03 2.41637670E-03 E AT STEP 0 : -3783.7309 -3783.7309 CORR. COEFFICIENT : 0.84664833 0.84664833 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1296000 2592.00000 -3801.00649 2045.79896 -5846.80545 299.83774 DYNA PROP> 21.27531 -3774.85401 2103.53153 26.15248 1822.99594 DYNA INTERN> 692.03957 916.91677 0.00000 380.80766 290.58629 DYNA EXTERN> -1859.90673 -3721.55041 0.00000 -2545.69860 0.00000 DYNA PRESS> 0.00000 -1215.33063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296000 UPDECI: Nonbond update at step 1296020 UPDECI: Nonbond update at step 1296040 UPDECI: Nonbond update at step 1296060 UPDECI: Nonbond update at step 1296080 DYNA> 1296100 2592.20000 -3800.85166 2025.05830 -5825.90996 296.79793 DYNA PROP> 21.39981 -3781.64792 2083.61607 19.20374 1999.69530 DYNA INTERN> 681.90348 923.44552 0.00000 348.31250 312.09663 DYNA EXTERN> -1833.16332 -3712.64348 0.00000 -2545.86131 0.00000 DYNA PRESS> 0.00000 -1333.13020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296100 UPDECI: Nonbond update at step 1296120 UPDECI: Nonbond update at step 1296140 UPDECI: Nonbond update at step 1296160 UPDECI: Nonbond update at step 1296180 DYNA> 1296200 2592.40000 -3800.94128 2034.09020 -5835.03149 298.12167 DYNA PROP> 21.18113 -3782.35477 2092.68014 18.58651 862.82253 DYNA INTERN> 669.46786 946.68461 0.00000 355.46461 286.25203 DYNA EXTERN> -1831.33931 -3721.86911 0.00000 -2539.69217 0.00000 DYNA PRESS> 0.00000 -575.21502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1296200 2592.40000 -3800.94128 2034.09020 -5835.03149 298.12167 DYNA PROP> 21.18113 -3781.14888 2092.68014 19.79241 862.82253 DYNA INTERN> 669.46786 946.68461 0.00000 355.46461 286.25203 DYNA EXTERN> -1831.33931 -3721.86911 0.00000 -2539.69217 0.00000 DYNA PRESS> 0.00000 -575.21502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296200 UPDECI: Nonbond update at step 1296220 UPDECI: Nonbond update at step 1296240 UPDECI: Nonbond update at step 1296260 UPDECI: Nonbond update at step 1296280 DYNA> 1296300 2592.60000 -3803.03281 2028.11339 -5831.14620 297.24569 DYNA PROP> 21.01053 -3782.42135 2084.95455 20.61146 2743.26885 DYNA INTERN> 657.57334 947.49951 0.00000 348.62331 335.73013 DYNA EXTERN> -1843.89735 -3714.39825 0.00000 -2562.27688 0.00000 DYNA PRESS> 0.00000 -1828.84590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296300 UPDECI: Nonbond update at step 1296320 UPDECI: Nonbond update at step 1296340 UPDECI: Nonbond update at step 1296360 UPDECI: Nonbond update at step 1296380 DYNA> 1296400 2592.80000 -3803.07505 2033.80282 -5836.87787 298.07955 DYNA PROP> 20.97967 -3782.32686 2090.27672 20.74819 1885.10488 DYNA INTERN> 650.03997 956.19296 0.00000 371.06015 296.64823 DYNA EXTERN> -1825.72174 -3730.67269 0.00000 -2554.42473 0.00000 DYNA PRESS> 0.00000 -1256.73659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1296400 2592.80000 -3803.07505 2033.80282 -5836.87787 298.07955 DYNA PROP> 20.97967 -3784.45211 2090.27672 18.62295 1885.10488 DYNA INTERN> 650.03997 956.19296 0.00000 371.06015 296.64823 DYNA EXTERN> -1825.72174 -3730.67269 0.00000 -2554.42473 0.00000 DYNA PRESS> 0.00000 -1256.73659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296400 UPDECI: Nonbond update at step 1296420 UPDECI: Nonbond update at step 1296440 UPDECI: Nonbond update at step 1296460 UPDECI: Nonbond update at step 1296480 DYNA> 1296500 2593.00000 -3799.24350 1988.67904 -5787.92253 291.46609 DYNA PROP> 21.72136 -3782.69486 2048.92192 16.54864 2850.47994 DYNA INTERN> 699.72706 947.11479 0.00000 371.72425 289.82414 DYNA EXTERN> -1830.16464 -3717.49368 0.00000 -2548.65445 0.00000 DYNA PRESS> 0.00000 -1900.31996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296500 UPDECI: Nonbond update at step 1296520 UPDECI: Nonbond update at step 1296540 UPDECI: Nonbond update at step 1296560 UPDECI: Nonbond update at step 1296580 DYNA> 1296600 2593.20000 -3802.25303 2045.84292 -5848.09596 299.84418 DYNA PROP> 20.91056 -3781.88275 2102.27805 20.37029 -52.33415 DYNA INTERN> 613.03742 936.63674 0.00000 372.98417 303.10575 DYNA EXTERN> -1795.63453 -3740.38060 0.00000 -2537.84489 0.00000 DYNA PRESS> 0.00000 34.88943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1296600 2593.20000 -3802.25303 2045.84292 -5848.09596 299.84418 DYNA PROP> 20.91056 -3787.61289 2102.27805 14.64015 -52.33415 DYNA INTERN> 613.03742 936.63674 0.00000 372.98417 303.10575 DYNA EXTERN> -1795.63453 -3740.38060 0.00000 -2537.84489 0.00000 DYNA PRESS> 0.00000 34.88943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296600 UPDECI: Nonbond update at step 1296620 UPDECI: Nonbond update at step 1296640 UPDECI: Nonbond update at step 1296660 UPDECI: Nonbond update at step 1296680 DYNA> 1296700 2593.40000 -3801.04631 2025.72155 -5826.76786 296.89514 DYNA PROP> 21.17177 -3782.00689 2083.83484 19.03942 2432.82363 DYNA INTERN> 676.24149 907.26713 0.00000 374.25118 304.88566 DYNA EXTERN> -1838.45488 -3689.03399 0.00000 -2561.92444 0.00000 DYNA PRESS> 0.00000 -1621.88242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296700 UPDECI: Nonbond update at step 1296720 UPDECI: Nonbond update at step 1296740 UPDECI: Nonbond update at step 1296760 UPDECI: Nonbond update at step 1296780 DYNA> 1296800 2593.60000 -3801.19092 2037.08797 -5838.27890 298.56103 DYNA PROP> 21.28439 -3782.58546 2095.43339 18.60547 2361.64243 DYNA INTERN> 646.79654 953.59333 0.00000 365.56114 312.56486 DYNA EXTERN> -1814.72711 -3742.61790 0.00000 -2559.44975 0.00000 DYNA PRESS> 0.00000 -1574.42828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1296800 2593.60000 -3801.19092 2037.08797 -5838.27890 298.56103 DYNA PROP> 21.28439 -3783.15814 2095.43339 18.03279 2361.64243 DYNA INTERN> 646.79654 953.59333 0.00000 365.56114 312.56486 DYNA EXTERN> -1814.72711 -3742.61790 0.00000 -2559.44975 0.00000 DYNA PRESS> 0.00000 -1574.42828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296800 UPDECI: Nonbond update at step 1296820 UPDECI: Nonbond update at step 1296840 UPDECI: Nonbond update at step 1296860 UPDECI: Nonbond update at step 1296880 DYNA> 1296900 2593.80000 -3798.41467 1981.06098 -5779.47565 290.34957 DYNA PROP> 21.86630 -3782.50513 2042.18060 15.90954 2572.33218 DYNA INTERN> 721.94538 962.00665 0.00000 358.48143 298.07874 DYNA EXTERN> -1835.04858 -3723.59878 0.00000 -2561.34049 0.00000 DYNA PRESS> 0.00000 -1714.88812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1296900 UPDECI: Nonbond update at step 1296920 UPDECI: Nonbond update at step 1296940 UPDECI: Nonbond update at step 1296960 UPDECI: Nonbond update at step 1296980 DYNA> 1297000 2594.00000 -3802.13070 2045.18746 -5847.31816 299.74811 DYNA PROP> 21.11836 -3781.91597 2102.47193 20.21473 2571.29760 DYNA INTERN> 643.11383 950.22013 0.00000 358.51155 300.69479 DYNA EXTERN> -1824.69844 -3714.59181 0.00000 -2560.56820 0.00000 DYNA PRESS> 0.00000 -1714.19840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2594.00000 -3801.41982 2035.70205 -5837.12188 298.35791 AVER PROP> 21.19705 -3782.11315 2093.62904 19.30668 2150.10944 AVER INTERN> 662.94752 936.04488 0.00000 369.88968 306.83655 AVER EXTERN> -1834.46090 -3724.49963 0.00000 -2553.87997 0.00000 AVER PRESS> 0.00000 -1433.40630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2594.00000 1.18913 24.29480 25.06196 3.56071 FLUC PROP> 0.23902 0.38735 23.60396 1.24290 701.08274 FLUC INTERN> 18.97891 21.09083 0.00000 11.60519 12.76840 FLUC EXTERN> 19.31723 18.93407 0.00000 8.77488 0.00000 FLUC PRESS> 0.00000 467.38849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.03635263E-04 -4.03635263E-04 E AT STEP 0 : -3781.9111 -3781.9111 CORR. COEFFICIENT : -0.30081244 -0.30081244 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1297000 2594.00000 -3802.13070 2045.18746 -5847.31816 299.74811 DYNA PROP> 21.11836 -3784.64833 2102.47193 17.48237 2571.29760 DYNA INTERN> 643.11383 950.22013 0.00000 358.51155 300.69479 DYNA EXTERN> -1824.69844 -3714.59181 0.00000 -2560.56820 0.00000 DYNA PRESS> 0.00000 -1714.19840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297000 UPDECI: Nonbond update at step 1297020 UPDECI: Nonbond update at step 1297040 UPDECI: Nonbond update at step 1297060 UPDECI: Nonbond update at step 1297080 DYNA> 1297100 2594.20000 -3801.61356 2023.76873 -5825.38229 296.60893 DYNA PROP> 21.38647 -3782.76910 2081.94533 18.84446 2118.72943 DYNA INTERN> 663.27607 926.24837 0.00000 371.03744 312.37640 DYNA EXTERN> -1789.13933 -3746.30141 0.00000 -2562.87983 0.00000 DYNA PRESS> 0.00000 -1412.48629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297100 UPDECI: Nonbond update at step 1297120 UPDECI: Nonbond update at step 1297140 UPDECI: Nonbond update at step 1297160 UPDECI: Nonbond update at step 1297180 DYNA> 1297200 2594.40000 -3801.04359 2036.61028 -5837.65386 298.49102 DYNA PROP> 21.29801 -3782.73425 2095.26551 18.30934 2456.04961 DYNA INTERN> 660.62573 921.42754 0.00000 388.84772 307.23820 DYNA EXTERN> -1795.38461 -3765.99809 0.00000 -2554.41034 0.00000 DYNA PRESS> 0.00000 -1637.36641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1297200 2594.40000 -3801.04359 2036.61028 -5837.65386 298.49102 DYNA PROP> 21.29801 -3788.47101 2095.26551 12.57258 2456.04961 DYNA INTERN> 660.62573 921.42754 0.00000 388.84772 307.23820 DYNA EXTERN> -1795.38461 -3765.99809 0.00000 -2554.41034 0.00000 DYNA PRESS> 0.00000 -1637.36641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297200 UPDECI: Nonbond update at step 1297220 UPDECI: Nonbond update at step 1297240 UPDECI: Nonbond update at step 1297260 UPDECI: Nonbond update at step 1297280 DYNA> 1297300 2594.60000 -3802.27577 2070.75761 -5873.03338 303.49574 DYNA PROP> 21.00603 -3781.36784 2127.47509 20.90794 1659.92485 DYNA INTERN> 674.36936 925.09421 0.00000 357.16166 282.08438 DYNA EXTERN> -1819.97785 -3743.21013 0.00000 -2548.55500 0.00000 DYNA PRESS> 0.00000 -1106.61657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297300 UPDECI: Nonbond update at step 1297320 UPDECI: Nonbond update at step 1297340 UPDECI: Nonbond update at step 1297360 UPDECI: Nonbond update at step 1297380 DYNA> 1297400 2594.80000 -3801.28386 2040.91457 -5842.19843 299.12187 DYNA PROP> 20.87425 -3780.29509 2097.49658 20.98877 1663.15177 DYNA INTERN> 652.36149 933.90916 0.00000 393.57882 293.12029 DYNA EXTERN> -1845.87244 -3727.03135 0.00000 -2542.26440 0.00000 DYNA PRESS> 0.00000 -1108.76785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1297400 2594.80000 -3801.28386 2040.91457 -5842.19843 299.12187 DYNA PROP> 20.87425 -3787.85621 2097.49658 13.42765 1663.15177 DYNA INTERN> 652.36149 933.90916 0.00000 393.57882 293.12029 DYNA EXTERN> -1845.87244 -3727.03135 0.00000 -2542.26440 0.00000 DYNA PRESS> 0.00000 -1108.76785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297400 UPDECI: Nonbond update at step 1297420 UPDECI: Nonbond update at step 1297440 UPDECI: Nonbond update at step 1297460 UPDECI: Nonbond update at step 1297480 DYNA> 1297500 2595.00000 -3800.00514 2032.78318 -5832.78833 297.93011 DYNA PROP> 21.49250 -3780.84451 2091.80856 19.16063 1194.62244 DYNA INTERN> 659.53724 942.09478 0.00000 392.12761 283.78641 DYNA EXTERN> -1812.43050 -3770.53729 0.00000 -2527.36659 0.00000 DYNA PRESS> 0.00000 -796.41496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297500 UPDECI: Nonbond update at step 1297520 UPDECI: Nonbond update at step 1297540 UPDECI: Nonbond update at step 1297560 UPDECI: Nonbond update at step 1297580 DYNA> 1297600 2595.20000 -3800.41985 2069.81693 -5870.23679 303.35787 DYNA PROP> 21.32514 -3780.28905 2127.84093 20.13080 2262.07725 DYNA INTERN> 683.25159 898.24098 0.00000 384.51164 293.18522 DYNA EXTERN> -1833.87984 -3759.86139 0.00000 -2535.68499 0.00000 DYNA PRESS> 0.00000 -1508.05150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1297600 2595.20000 -3800.41985 2069.81693 -5870.23679 303.35787 DYNA PROP> 21.32514 -3775.80469 2127.84093 24.61516 2262.07725 DYNA INTERN> 683.25159 898.24098 0.00000 384.51164 293.18522 DYNA EXTERN> -1833.87984 -3759.86139 0.00000 -2535.68499 0.00000 DYNA PRESS> 0.00000 -1508.05150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297600 UPDECI: Nonbond update at step 1297620 UPDECI: Nonbond update at step 1297640 UPDECI: Nonbond update at step 1297660 UPDECI: Nonbond update at step 1297680 DYNA> 1297700 2595.40000 -3798.93996 2008.78140 -5807.72135 294.41234 DYNA PROP> 21.68373 -3780.93279 2068.89842 18.00717 2014.69316 DYNA INTERN> 669.84774 953.86326 0.00000 372.32215 329.46477 DYNA EXTERN> -1860.40709 -3727.15107 0.00000 -2545.66112 0.00000 DYNA PRESS> 0.00000 -1343.12877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297700 UPDECI: Nonbond update at step 1297720 UPDECI: Nonbond update at step 1297740 UPDECI: Nonbond update at step 1297760 UPDECI: Nonbond update at step 1297780 DYNA> 1297800 2595.60000 -3802.09170 2073.32973 -5875.42143 303.87272 DYNA PROP> 21.09179 -3781.65023 2130.82355 20.44147 2840.83895 DYNA INTERN> 670.58186 925.96024 0.00000 367.26639 284.73562 DYNA EXTERN> -1849.80299 -3711.27396 0.00000 -2562.88859 0.00000 DYNA PRESS> 0.00000 -1893.89263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1297800 2595.60000 -3802.09170 2073.32973 -5875.42143 303.87272 DYNA PROP> 21.09179 -3788.91761 2130.82355 13.17409 2840.83895 DYNA INTERN> 670.58186 925.96024 0.00000 367.26639 284.73562 DYNA EXTERN> -1849.80299 -3711.27396 0.00000 -2562.88859 0.00000 DYNA PRESS> 0.00000 -1893.89263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297800 UPDECI: Nonbond update at step 1297820 UPDECI: Nonbond update at step 1297840 UPDECI: Nonbond update at step 1297860 UPDECI: Nonbond update at step 1297880 DYNA> 1297900 2595.80000 -3802.38696 2065.89055 -5868.27751 302.78241 DYNA PROP> 21.11438 -3781.42853 2122.38278 20.95843 1923.82229 DYNA INTERN> 689.71266 880.99381 0.00000 361.01599 288.47448 DYNA EXTERN> -1843.31480 -3672.52538 0.00000 -2572.63427 0.00000 DYNA PRESS> 0.00000 -1282.54819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1297900 UPDECI: Nonbond update at step 1297920 UPDECI: Nonbond update at step 1297940 UPDECI: Nonbond update at step 1297960 UPDECI: Nonbond update at step 1297980 DYNA> 1298000 2596.00000 -3800.93436 2043.88038 -5844.81474 299.55654 DYNA PROP> 20.96920 -3781.44564 2101.25051 19.48873 2647.36493 DYNA INTERN> 639.67414 928.68419 0.00000 380.17017 313.96755 DYNA EXTERN> -1840.41775 -3694.94177 0.00000 -2571.95126 0.00000 DYNA PRESS> 0.00000 -1764.90995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2596.00000 -3800.84260 2039.49094 -5840.33354 298.91322 AVER PROP> 21.22909 -3781.44388 2097.69156 19.39872 2076.67634 AVER INTERN> 663.72035 933.71217 0.00000 375.43004 302.30506 AVER EXTERN> -1824.62246 -3738.49038 0.00000 -2552.38832 0.00000 AVER PRESS> 0.00000 -1384.45089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2596.00000 1.28855 26.09285 26.72266 3.82424 FLUC PROP> 0.22540 0.83194 25.60970 1.15636 679.89942 FLUC INTERN> 17.39426 20.41506 0.00000 14.28481 11.89083 FLUC EXTERN> 17.91331 25.85468 0.00000 15.44731 0.00000 FLUC PRESS> 0.00000 453.26628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22374261E-03 1.22374261E-03 E AT STEP 0 : -3782.0564 -3782.0564 CORR. COEFFICIENT : 0.42462781 0.42462781 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1298000 2596.00000 -3800.93436 2043.88038 -5844.81474 299.55654 DYNA PROP> 20.96920 -3786.60411 2101.25051 14.33026 2647.36493 DYNA INTERN> 639.67414 928.68419 0.00000 380.17017 313.96755 DYNA EXTERN> -1840.41775 -3694.94177 0.00000 -2571.95126 0.00000 DYNA PRESS> 0.00000 -1764.90995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298000 UPDECI: Nonbond update at step 1298020 UPDECI: Nonbond update at step 1298040 UPDECI: Nonbond update at step 1298060 UPDECI: Nonbond update at step 1298080 DYNA> 1298100 2596.20000 -3801.23333 2031.36724 -5832.60057 297.72259 DYNA PROP> 21.12719 -3781.37256 2089.06710 19.86076 2588.23269 DYNA INTERN> 674.69850 917.96360 0.00000 379.57098 289.43668 DYNA EXTERN> -1804.04822 -3709.50116 0.00000 -2580.72095 0.00000 DYNA PRESS> 0.00000 -1725.48846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298100 UPDECI: Nonbond update at step 1298120 UPDECI: Nonbond update at step 1298140 UPDECI: Nonbond update at step 1298160 UPDECI: Nonbond update at step 1298180 DYNA> 1298200 2596.40000 -3800.03024 2036.08860 -5836.11884 298.41456 DYNA PROP> 21.04690 -3781.01972 2094.43033 19.01052 3051.71662 DYNA INTERN> 655.02545 968.75406 0.00000 360.04342 286.05096 DYNA EXTERN> -1846.89133 -3695.68555 0.00000 -2563.41585 0.00000 DYNA PRESS> 0.00000 -2034.47775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1298200 2596.40000 -3800.03024 2036.08860 -5836.11884 298.41456 DYNA PROP> 21.04690 -3777.60225 2094.43033 22.42799 3051.71662 DYNA INTERN> 655.02545 968.75406 0.00000 360.04342 286.05096 DYNA EXTERN> -1846.89133 -3695.68555 0.00000 -2563.41585 0.00000 DYNA PRESS> 0.00000 -2034.47775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298200 UPDECI: Nonbond update at step 1298220 UPDECI: Nonbond update at step 1298240 UPDECI: Nonbond update at step 1298260 UPDECI: Nonbond update at step 1298280 DYNA> 1298300 2596.60000 -3797.79843 2015.47421 -5813.27265 295.39326 DYNA PROP> 21.38167 -3780.87833 2075.46608 16.92010 1780.80756 DYNA INTERN> 664.98221 949.07422 0.00000 361.02636 306.32746 DYNA EXTERN> -1822.74155 -3735.27891 0.00000 -2536.66244 0.00000 DYNA PRESS> 0.00000 -1187.20504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298300 UPDECI: Nonbond update at step 1298320 UPDECI: Nonbond update at step 1298340 UPDECI: Nonbond update at step 1298360 UPDECI: Nonbond update at step 1298380 DYNA> 1298400 2596.80000 -3798.42123 2046.99235 -5845.41358 300.01264 DYNA PROP> 21.46506 -3781.02411 2106.47765 17.39712 1023.30577 DYNA INTERN> 679.39642 935.27597 0.00000 375.38040 295.72394 DYNA EXTERN> -1842.94158 -3742.26090 0.00000 -2545.98782 0.00000 DYNA PRESS> 0.00000 -682.20385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1298400 2596.80000 -3798.42123 2046.99235 -5845.41358 300.01264 DYNA PROP> 21.46506 -3780.19886 2106.47765 18.22237 1023.30577 DYNA INTERN> 679.39642 935.27597 0.00000 375.38040 295.72394 DYNA EXTERN> -1842.94158 -3742.26090 0.00000 -2545.98782 0.00000 DYNA PRESS> 0.00000 -682.20385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298400 UPDECI: Nonbond update at step 1298420 UPDECI: Nonbond update at step 1298440 UPDECI: Nonbond update at step 1298460 UPDECI: Nonbond update at step 1298480 DYNA> 1298500 2597.00000 -3800.53604 2036.93868 -5837.47472 298.53915 DYNA PROP> 21.22466 -3781.50168 2095.08381 19.03436 1239.74236 DYNA INTERN> 618.10158 930.45216 0.00000 380.24826 303.71528 DYNA EXTERN> -1821.50150 -3686.93388 0.00000 -2561.55663 0.00000 DYNA PRESS> 0.00000 -826.49491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298500 UPDECI: Nonbond update at step 1298520 UPDECI: Nonbond update at step 1298540 UPDECI: Nonbond update at step 1298560 UPDECI: Nonbond update at step 1298580 DYNA> 1298600 2597.20000 -3800.18116 2042.73827 -5842.91944 299.38915 DYNA PROP> 21.35233 -3781.17839 2101.04590 19.00278 3385.18382 DYNA INTERN> 673.02196 941.98561 0.00000 391.09271 304.88085 DYNA EXTERN> -1888.39864 -3697.91631 0.00000 -2567.58562 0.00000 DYNA PRESS> 0.00000 -2256.78921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1298600 2597.20000 -3800.18116 2042.73827 -5842.91944 299.38915 DYNA PROP> 21.35233 -3773.48447 2101.04590 26.69670 3385.18382 DYNA INTERN> 673.02196 941.98561 0.00000 391.09271 304.88085 DYNA EXTERN> -1888.39864 -3697.91631 0.00000 -2567.58562 0.00000 DYNA PRESS> 0.00000 -2256.78921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298600 UPDECI: Nonbond update at step 1298620 UPDECI: Nonbond update at step 1298640 UPDECI: Nonbond update at step 1298660 UPDECI: Nonbond update at step 1298680 DYNA> 1298700 2597.40000 -3798.77577 2021.71914 -5820.49492 296.30853 DYNA PROP> 21.48113 -3780.85134 2080.34822 17.92444 1832.22634 DYNA INTERN> 661.24658 940.35605 0.00000 379.40198 304.43255 DYNA EXTERN> -1828.09710 -3731.09930 0.00000 -2546.73568 0.00000 DYNA PRESS> 0.00000 -1221.48423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298700 UPDECI: Nonbond update at step 1298720 UPDECI: Nonbond update at step 1298740 UPDECI: Nonbond update at step 1298760 UPDECI: Nonbond update at step 1298780 DYNA> 1298800 2597.60000 -3799.08380 1990.89001 -5789.97381 291.79013 DYNA PROP> 21.36888 -3780.55733 2049.38775 18.52647 2908.19234 DYNA INTERN> 680.04126 947.26242 0.00000 384.21515 293.61088 DYNA EXTERN> -1842.50811 -3686.82733 0.00000 -2565.76809 0.00000 DYNA PRESS> 0.00000 -1938.79489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1298800 2597.60000 -3799.08380 1990.89001 -5789.97381 291.79013 DYNA PROP> 21.36888 -3776.23394 2049.38775 22.84987 2908.19234 DYNA INTERN> 680.04126 947.26242 0.00000 384.21515 293.61088 DYNA EXTERN> -1842.50811 -3686.82733 0.00000 -2565.76809 0.00000 DYNA PRESS> 0.00000 -1938.79489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298800 UPDECI: Nonbond update at step 1298820 UPDECI: Nonbond update at step 1298840 UPDECI: Nonbond update at step 1298860 UPDECI: Nonbond update at step 1298880 DYNA> 1298900 2597.80000 -3796.25543 2022.15584 -5818.41128 296.37254 DYNA PROP> 21.70667 -3780.05208 2083.09291 16.20336 1001.58510 DYNA INTERN> 682.78455 933.33973 0.00000 368.24780 298.87829 DYNA EXTERN> -1811.99465 -3732.12659 0.00000 -2557.54041 0.00000 DYNA PRESS> 0.00000 -667.72340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1298900 UPDECI: Nonbond update at step 1298920 UPDECI: Nonbond update at step 1298940 UPDECI: Nonbond update at step 1298960 UPDECI: Nonbond update at step 1298980 DYNA> 1299000 2598.00000 -3797.47317 2030.86297 -5828.33614 297.64868 DYNA PROP> 21.55511 -3779.64228 2090.13456 17.83089 2170.98448 DYNA INTERN> 684.00041 965.67909 0.00000 370.81993 274.66936 DYNA EXTERN> -1840.99555 -3738.81633 0.00000 -2543.69306 0.00000 DYNA PRESS> 0.00000 -1447.32298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2598.00000 -3800.00188 2038.87590 -5838.87778 298.82307 AVER PROP> 21.16873 -3780.70195 2096.77531 19.29992 2096.14454 AVER INTERN> 661.96486 938.81512 0.00000 371.01402 298.24070 AVER EXTERN> -1835.27773 -3716.02589 0.00000 -2557.60886 0.00000 AVER PRESS> 0.00000 -1397.42969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2598.00000 1.27743 26.18270 26.84414 3.83741 FLUC PROP> 0.22489 0.68890 25.54766 1.19704 785.69914 FLUC INTERN> 17.71688 19.38710 0.00000 11.70404 11.43806 FLUC EXTERN> 18.90530 19.27715 0.00000 12.42155 0.00000 FLUC PRESS> 0.00000 523.79943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.74965461E-03 1.74965461E-03 E AT STEP 0 : -3781.5777 -3781.5777 CORR. COEFFICIENT : 0.73317534 0.73317534 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1299000 2598.00000 -3797.47317 2030.86297 -5828.33614 297.64868 DYNA PROP> 21.55511 -3776.79067 2090.13456 20.68250 2170.98448 DYNA INTERN> 684.00041 965.67909 0.00000 370.81993 274.66936 DYNA EXTERN> -1840.99555 -3738.81633 0.00000 -2543.69306 0.00000 DYNA PRESS> 0.00000 -1447.32298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299000 UPDECI: Nonbond update at step 1299020 UPDECI: Nonbond update at step 1299040 UPDECI: Nonbond update at step 1299060 UPDECI: Nonbond update at step 1299080 DYNA> 1299100 2598.20000 -3800.98092 2081.30615 -5882.28706 305.04176 DYNA PROP> 21.03080 -3779.84542 2137.94204 21.13549 2769.40983 DYNA INTERN> 657.71009 916.35898 0.00000 373.36643 296.89456 DYNA EXTERN> -1845.23898 -3725.69797 0.00000 -2555.68018 0.00000 DYNA PRESS> 0.00000 -1846.27322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299100 UPDECI: Nonbond update at step 1299120 UPDECI: Nonbond update at step 1299140 UPDECI: Nonbond update at step 1299160 UPDECI: Nonbond update at step 1299180 DYNA> 1299200 2598.40000 -3799.15816 2063.18745 -5862.34561 302.38624 DYNA PROP> 21.54327 -3780.52272 2122.18856 18.63544 1094.42021 DYNA INTERN> 692.71862 913.49635 0.00000 358.32299 296.19674 DYNA EXTERN> -1853.48297 -3718.86995 0.00000 -2550.72738 0.00000 DYNA PRESS> 0.00000 -729.61347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1299200 2598.40000 -3799.15816 2063.18745 -5862.34561 302.38624 DYNA PROP> 21.54327 -3784.70573 2122.18856 14.45243 1094.42021 DYNA INTERN> 692.71862 913.49635 0.00000 358.32299 296.19674 DYNA EXTERN> -1853.48297 -3718.86995 0.00000 -2550.72738 0.00000 DYNA PRESS> 0.00000 -729.61347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299200 UPDECI: Nonbond update at step 1299220 UPDECI: Nonbond update at step 1299240 UPDECI: Nonbond update at step 1299260 UPDECI: Nonbond update at step 1299280 DYNA> 1299300 2598.60000 -3799.29903 2037.49943 -5836.79846 298.62133 DYNA PROP> 21.29093 -3780.10866 2096.22460 19.19037 2060.22089 DYNA INTERN> 665.26709 965.96990 0.00000 366.07811 293.55633 DYNA EXTERN> -1806.01567 -3780.29402 0.00000 -2541.36020 0.00000 DYNA PRESS> 0.00000 -1373.48059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299300 UPDECI: Nonbond update at step 1299320 UPDECI: Nonbond update at step 1299340 UPDECI: Nonbond update at step 1299360 UPDECI: Nonbond update at step 1299380 DYNA> 1299400 2598.80000 -3798.98795 2035.84724 -5834.83519 298.37918 DYNA PROP> 21.33482 -3779.92168 2093.76647 19.06627 928.86030 DYNA INTERN> 671.96436 928.42156 0.00000 364.67723 288.18663 DYNA EXTERN> -1798.58351 -3740.92853 0.00000 -2548.57292 0.00000 DYNA PRESS> 0.00000 -619.24020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1299400 2598.80000 -3798.98795 2035.84724 -5834.83519 298.37918 DYNA PROP> 21.33482 -3783.66740 2093.76647 15.32055 928.86030 DYNA INTERN> 671.96436 928.42156 0.00000 364.67723 288.18663 DYNA EXTERN> -1798.58351 -3740.92853 0.00000 -2548.57292 0.00000 DYNA PRESS> 0.00000 -619.24020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299400 UPDECI: Nonbond update at step 1299420 UPDECI: Nonbond update at step 1299440 UPDECI: Nonbond update at step 1299460 UPDECI: Nonbond update at step 1299480 DYNA> 1299500 2599.00000 -3798.07470 2020.91291 -5818.98761 296.19037 DYNA PROP> 21.18631 -3779.82016 2079.50672 18.25454 1474.99141 DYNA INTERN> 634.00359 937.37722 0.00000 377.49683 305.96290 DYNA EXTERN> -1819.32687 -3677.81670 0.00000 -2576.68457 0.00000 DYNA PRESS> 0.00000 -983.32761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299500 UPDECI: Nonbond update at step 1299520 UPDECI: Nonbond update at step 1299540 UPDECI: Nonbond update at step 1299560 UPDECI: Nonbond update at step 1299580 DYNA> 1299600 2599.20000 -3798.38206 2064.76635 -5863.14841 302.61765 DYNA PROP> 21.30600 -3779.65920 2123.25775 18.72287 1889.40261 DYNA INTERN> 659.85758 901.65232 0.00000 377.76450 283.91854 DYNA EXTERN> -1789.98528 -3724.61959 0.00000 -2571.73648 0.00000 DYNA PRESS> 0.00000 -1259.60174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1299600 2599.20000 -3798.38206 2064.76635 -5863.14841 302.61765 DYNA PROP> 21.30600 -3774.76123 2123.25775 23.62083 1889.40261 DYNA INTERN> 659.85758 901.65232 0.00000 377.76450 283.91854 DYNA EXTERN> -1789.98528 -3724.61959 0.00000 -2571.73648 0.00000 DYNA PRESS> 0.00000 -1259.60174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299600 UPDECI: Nonbond update at step 1299620 UPDECI: Nonbond update at step 1299640 UPDECI: Nonbond update at step 1299660 UPDECI: Nonbond update at step 1299680 DYNA> 1299700 2599.40000 -3797.55210 2031.38073 -5828.93284 297.72456 DYNA PROP> 21.55479 -3779.33077 2090.35085 18.22133 2715.60279 DYNA INTERN> 682.14260 943.24143 0.00000 357.54763 294.71148 DYNA EXTERN> -1808.62835 -3735.90270 0.00000 -2562.04494 0.00000 DYNA PRESS> 0.00000 -1810.40186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299700 UPDECI: Nonbond update at step 1299720 UPDECI: Nonbond update at step 1299740 UPDECI: Nonbond update at step 1299760 UPDECI: Nonbond update at step 1299780 DYNA> 1299800 2599.60000 -3798.39825 2012.58147 -5810.97972 294.96929 DYNA PROP> 21.31409 -3779.56502 2071.12012 18.83324 1368.19693 DYNA INTERN> 661.89297 956.74325 0.00000 354.39533 291.78697 DYNA EXTERN> -1799.58344 -3704.59903 0.00000 -2571.61578 0.00000 DYNA PRESS> 0.00000 -912.13129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1299800 2599.60000 -3798.39825 2012.58147 -5810.97972 294.96929 DYNA PROP> 21.31409 -3778.23892 2071.12012 20.15933 1368.19693 DYNA INTERN> 661.89297 956.74325 0.00000 354.39533 291.78697 DYNA EXTERN> -1799.58344 -3704.59903 0.00000 -2571.61578 0.00000 DYNA PRESS> 0.00000 -912.13129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299800 UPDECI: Nonbond update at step 1299820 UPDECI: Nonbond update at step 1299840 UPDECI: Nonbond update at step 1299860 UPDECI: Nonbond update at step 1299880 DYNA> 1299900 2599.80000 -3800.34463 2061.40478 -5861.74941 302.12497 DYNA PROP> 21.00419 -3779.62364 2118.37860 20.72100 1665.69997 DYNA INTERN> 658.96967 931.44880 0.00000 338.97338 297.41649 DYNA EXTERN> -1809.15707 -3699.65080 0.00000 -2579.74989 0.00000 DYNA PRESS> 0.00000 -1110.46665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1299900 UPDECI: Nonbond update at step 1299920 UPDECI: Nonbond update at step 1299940 UPDECI: Nonbond update at step 1299960 UPDECI: Nonbond update at step 1299980 DYNA> 1300000 2600.00000 -3797.57094 2086.73165 -5884.30259 305.83694 DYNA PROP> 21.25330 -3779.07387 2145.60197 18.49707 2503.95389 DYNA INTERN> 660.14322 942.89223 0.00000 361.46610 301.44981 DYNA EXTERN> -1829.19627 -3754.90607 0.00000 -2566.15162 0.00000 DYNA PRESS> 0.00000 -1669.30259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2600.00000 -3799.12508 2045.04924 -5844.17432 299.72786 AVER PROP> 21.24491 -3779.76106 2103.13604 19.36401 2145.30918 AVER INTERN> 666.61741 937.28423 0.00000 365.51355 297.37199 AVER EXTERN> -1825.35143 -3723.07838 0.00000 -2562.53170 0.00000 AVER PRESS> 0.00000 -1430.20612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2600.00000 1.37128 26.15322 27.03386 3.83309 FLUC PROP> 0.26436 0.41787 25.41390 1.43372 751.57721 FLUC INTERN> 18.31073 20.93941 0.00000 13.16659 11.84007 FLUC EXTERN> 21.44098 22.38284 0.00000 12.47703 0.00000 FLUC PRESS> 0.00000 501.05147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.57751015E-04 8.57751015E-04 E AT STEP 0 : -3780.1904 -3780.1904 CORR. COEFFICIENT : 0.59255324 0.59255324 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1300000 2600.00000 -3797.57094 2086.73165 -5884.30259 305.83694 DYNA PROP> 21.25330 -3772.27261 2145.60197 25.29833 2503.95389 DYNA INTERN> 660.14322 942.89223 0.00000 361.46610 301.44981 DYNA EXTERN> -1829.19627 -3754.90607 0.00000 -2566.15162 0.00000 DYNA PRESS> 0.00000 -1669.30259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300000 UPDECI: Nonbond update at step 1300020 UPDECI: Nonbond update at step 1300040 UPDECI: Nonbond update at step 1300060 UPDECI: Nonbond update at step 1300080 DYNA> 1300100 2600.20000 -3796.05504 2028.81922 -5824.87426 297.34914 DYNA PROP> 21.67484 -3778.36890 2088.89221 17.68614 733.74068 DYNA INTERN> 686.13926 947.62173 0.00000 374.52232 294.05628 DYNA EXTERN> -1850.08737 -3724.49656 0.00000 -2552.62991 0.00000 DYNA PRESS> 0.00000 -489.16045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300100 UPDECI: Nonbond update at step 1300120 UPDECI: Nonbond update at step 1300140 UPDECI: Nonbond update at step 1300160 UPDECI: Nonbond update at step 1300180 DYNA> 1300200 2600.40000 -3798.42753 2048.30696 -5846.73449 300.20532 DYNA PROP> 21.07703 -3777.76781 2105.86373 20.65972 2908.94214 DYNA INTERN> 634.34736 969.97661 0.00000 366.58241 293.82730 DYNA EXTERN> -1845.58544 -3707.05951 0.00000 -2558.82322 0.00000 DYNA PRESS> 0.00000 -1939.29476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1300200 2600.40000 -3798.42753 2048.30696 -5846.73449 300.20532 DYNA PROP> 21.07703 -3774.46506 2105.86373 23.96247 2908.94214 DYNA INTERN> 634.34736 969.97661 0.00000 366.58241 293.82730 DYNA EXTERN> -1845.58544 -3707.05951 0.00000 -2558.82322 0.00000 DYNA PRESS> 0.00000 -1939.29476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300200 UPDECI: Nonbond update at step 1300220 UPDECI: Nonbond update at step 1300240 UPDECI: Nonbond update at step 1300260 UPDECI: Nonbond update at step 1300280 DYNA> 1300300 2600.60000 -3799.28820 2063.11429 -5862.40250 302.37552 DYNA PROP> 21.04987 -3777.66170 2120.56789 21.62651 1439.35634 DYNA INTERN> 657.55616 933.49226 0.00000 369.10988 295.95240 DYNA EXTERN> -1821.48462 -3732.91254 0.00000 -2564.11603 0.00000 DYNA PRESS> 0.00000 -959.57089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300300 UPDECI: Nonbond update at step 1300320 UPDECI: Nonbond update at step 1300340 UPDECI: Nonbond update at step 1300360 UPDECI: Nonbond update at step 1300380 DYNA> 1300400 2600.80000 -3797.89306 2084.79750 -5882.69056 305.55347 DYNA PROP> 21.29823 -3777.18504 2142.98804 20.70802 1482.57861 DYNA INTERN> 669.76987 881.86725 0.00000 381.31999 302.45722 DYNA EXTERN> -1819.69117 -3737.24791 0.00000 -2561.16582 0.00000 DYNA PRESS> 0.00000 -988.38574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1300400 2600.80000 -3797.89306 2084.79750 -5882.69056 305.55347 DYNA PROP> 21.29823 -3778.26093 2142.98804 19.63213 1482.57861 DYNA INTERN> 669.76987 881.86725 0.00000 381.31999 302.45722 DYNA EXTERN> -1819.69117 -3737.24791 0.00000 -2561.16582 0.00000 DYNA PRESS> 0.00000 -988.38574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300400 UPDECI: Nonbond update at step 1300420 UPDECI: Nonbond update at step 1300440 UPDECI: Nonbond update at step 1300460 UPDECI: Nonbond update at step 1300480 DYNA> 1300500 2601.00000 -3797.81108 2043.28451 -5841.09559 299.46921 DYNA PROP> 21.41661 -3777.16004 2101.83269 20.65104 1617.28946 DYNA INTERN> 674.55776 891.11139 0.00000 380.76308 297.77159 DYNA EXTERN> -1821.02426 -3699.23267 0.00000 -2565.04248 0.00000 DYNA PRESS> 0.00000 -1078.19298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300500 UPDECI: Nonbond update at step 1300520 UPDECI: Nonbond update at step 1300540 UPDECI: Nonbond update at step 1300560 UPDECI: Nonbond update at step 1300580 DYNA> 1300600 2601.20000 -3799.33743 2071.24769 -5870.58512 303.56757 DYNA PROP> 21.24880 -3777.61681 2128.48373 21.72062 2540.75609 DYNA INTERN> 674.72868 903.76521 0.00000 368.45480 291.98477 DYNA EXTERN> -1813.40459 -3716.18583 0.00000 -2579.92815 0.00000 DYNA PRESS> 0.00000 -1693.83739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1300600 2601.20000 -3799.33743 2071.24769 -5870.58512 303.56757 DYNA PROP> 21.24880 -3782.32292 2128.48373 17.01451 2540.75609 DYNA INTERN> 674.72868 903.76521 0.00000 368.45480 291.98477 DYNA EXTERN> -1813.40459 -3716.18583 0.00000 -2579.92815 0.00000 DYNA PRESS> 0.00000 -1693.83739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300600 UPDECI: Nonbond update at step 1300620 UPDECI: Nonbond update at step 1300640 UPDECI: Nonbond update at step 1300660 UPDECI: Nonbond update at step 1300680 DYNA> 1300700 2601.40000 -3797.11880 2048.59933 -5845.71813 300.24817 DYNA PROP> 21.66447 -3777.59212 2107.84007 19.52668 2139.81706 DYNA INTERN> 685.68540 901.80552 0.00000 384.66241 291.45891 DYNA EXTERN> -1839.13587 -3675.80480 0.00000 -2594.38971 0.00000 DYNA PRESS> 0.00000 -1426.54471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300700 UPDECI: Nonbond update at step 1300720 UPDECI: Nonbond update at step 1300740 UPDECI: Nonbond update at step 1300760 UPDECI: Nonbond update at step 1300780 DYNA> 1300800 2601.60000 -3797.25911 2051.97568 -5849.23479 300.74301 DYNA PROP> 21.47828 -3777.05227 2111.45008 20.20685 1763.17467 DYNA INTERN> 669.99169 940.52636 0.00000 358.83906 298.11798 DYNA EXTERN> -1829.45743 -3718.10629 0.00000 -2569.14616 0.00000 DYNA PRESS> 0.00000 -1175.44978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1300800 2601.60000 -3797.25911 2051.97568 -5849.23479 300.74301 DYNA PROP> 21.47828 -3775.29148 2111.45008 21.96763 1763.17467 DYNA INTERN> 669.99169 940.52636 0.00000 358.83906 298.11798 DYNA EXTERN> -1829.45743 -3718.10629 0.00000 -2569.14616 0.00000 DYNA PRESS> 0.00000 -1175.44978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300800 UPDECI: Nonbond update at step 1300820 UPDECI: Nonbond update at step 1300840 UPDECI: Nonbond update at step 1300860 UPDECI: Nonbond update at step 1300880 DYNA> 1300900 2601.80000 -3797.40913 2055.67365 -5853.08278 301.28500 DYNA PROP> 21.38017 -3776.89160 2114.17894 20.51753 3366.02381 DYNA INTERN> 674.84447 920.29475 0.00000 376.40720 304.68419 DYNA EXTERN> -1860.52091 -3713.83572 0.00000 -2554.95675 0.00000 DYNA PRESS> 0.00000 -2244.01587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300900 UPDECI: Nonbond update at step 1300920 UPDECI: Nonbond update at step 1300940 UPDECI: Nonbond update at step 1300960 UPDECI: Nonbond update at step 1300980 DYNA> 1301000 2602.00000 -3798.26563 2069.78242 -5868.04806 303.35282 DYNA PROP> 21.19384 -3777.17003 2127.86250 21.09560 2462.77316 DYNA INTERN> 660.82826 912.52242 0.00000 331.88319 310.75211 DYNA EXTERN> -1826.27274 -3701.54532 0.00000 -2556.21596 0.00000 DYNA PRESS> 0.00000 -1641.84878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2602.00000 -3797.28733 2039.39198 -5836.67931 298.89871 AVER PROP> 21.45790 -3777.61330 2098.42263 19.67403 2099.55369 AVER INTERN> 678.03383 925.38974 0.00000 370.03708 299.29068 AVER EXTERN> -1828.39915 -3715.88900 0.00000 -2565.14249 0.00000 AVER PRESS> 0.00000 -1399.70246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2602.00000 1.21144 26.36668 27.12956 3.86437 FLUC PROP> 0.24844 0.49908 25.61397 1.26395 720.62178 FLUC INTERN> 17.66088 21.16625 0.00000 14.28728 12.19546 FLUC EXTERN> 18.01323 19.06009 0.00000 13.42159 0.00000 FLUC PRESS> 0.00000 480.41452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20049444E-03 1.20049444E-03 E AT STEP 0 : -3778.2141 -3778.2141 CORR. COEFFICIENT : 0.69437690 0.69437690 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1301000 2602.00000 -3798.26563 2069.78242 -5868.04806 303.35282 DYNA PROP> 21.19384 -3783.26432 2127.86250 15.00131 2462.77316 DYNA INTERN> 660.82826 912.52242 0.00000 331.88319 310.75211 DYNA EXTERN> -1826.27274 -3701.54532 0.00000 -2556.21596 0.00000 DYNA PRESS> 0.00000 -1641.84878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301000 UPDECI: Nonbond update at step 1301020 UPDECI: Nonbond update at step 1301040 UPDECI: Nonbond update at step 1301060 UPDECI: Nonbond update at step 1301080 DYNA> 1301100 2602.20000 -3796.04195 2063.44171 -5859.48367 302.42350 DYNA PROP> 21.81421 -3777.63262 2123.36742 18.40933 2405.88079 DYNA INTERN> 705.22116 898.27396 0.00000 351.98587 304.99347 DYNA EXTERN> -1853.12940 -3707.03847 0.00000 -2559.79026 0.00000 DYNA PRESS> 0.00000 -1603.92052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301100 UPDECI: Nonbond update at step 1301120 UPDECI: Nonbond update at step 1301140 UPDECI: Nonbond update at step 1301160 UPDECI: Nonbond update at step 1301180 DYNA> 1301200 2602.40000 -3796.91544 2046.83521 -5843.75065 299.98961 DYNA PROP> 21.14907 -3776.64205 2104.72751 20.27339 1430.09086 DYNA INTERN> 653.36322 940.79046 0.00000 387.10299 295.50536 DYNA EXTERN> -1852.58766 -3730.59468 0.00000 -2537.33034 0.00000 DYNA PRESS> 0.00000 -953.39390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1301200 2602.40000 -3796.91544 2046.83521 -5843.75065 299.98961 DYNA PROP> 21.14907 -3775.00763 2104.72751 21.90781 1430.09086 DYNA INTERN> 653.36322 940.79046 0.00000 387.10299 295.50536 DYNA EXTERN> -1852.58766 -3730.59468 0.00000 -2537.33034 0.00000 DYNA PRESS> 0.00000 -953.39390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301200 UPDECI: Nonbond update at step 1301220 UPDECI: Nonbond update at step 1301240 UPDECI: Nonbond update at step 1301260 UPDECI: Nonbond update at step 1301280 DYNA> 1301300 2602.60000 -3795.62667 2038.11664 -5833.74332 298.71180 DYNA PROP> 21.42479 -3776.06239 2097.25650 19.56429 2042.73916 DYNA INTERN> 677.72674 927.92933 0.00000 361.53284 317.92231 DYNA EXTERN> -1857.03819 -3742.32196 0.00000 -2519.49439 0.00000 DYNA PRESS> 0.00000 -1361.82610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301300 UPDECI: Nonbond update at step 1301320 UPDECI: Nonbond update at step 1301340 UPDECI: Nonbond update at step 1301360 UPDECI: Nonbond update at step 1301380 DYNA> 1301400 2602.80000 -3794.90568 2050.95142 -5845.85711 300.59289 DYNA PROP> 21.70060 -3776.29761 2111.55649 18.60807 1849.90361 DYNA INTERN> 691.22627 912.39777 0.00000 343.72846 311.59384 DYNA EXTERN> -1818.11585 -3762.65162 0.00000 -2524.03597 0.00000 DYNA PRESS> 0.00000 -1233.26908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1301400 2602.80000 -3794.90568 2050.95142 -5845.85711 300.59289 DYNA PROP> 21.70060 -3780.97006 2111.55649 13.93563 1849.90361 DYNA INTERN> 691.22627 912.39777 0.00000 343.72846 311.59384 DYNA EXTERN> -1818.11585 -3762.65162 0.00000 -2524.03597 0.00000 DYNA PRESS> 0.00000 -1233.26908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301400 UPDECI: Nonbond update at step 1301420 UPDECI: Nonbond update at step 1301440 UPDECI: Nonbond update at step 1301460 UPDECI: Nonbond update at step 1301480 DYNA> 1301500 2603.00000 -3797.08576 2047.77248 -5844.85824 300.12698 DYNA PROP> 21.33577 -3776.58171 2106.39218 20.50405 1617.88218 DYNA INTERN> 665.69351 963.24445 0.00000 351.74433 307.72625 DYNA EXTERN> -1841.83644 -3734.79207 0.00000 -2556.63826 0.00000 DYNA PRESS> 0.00000 -1078.58812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301500 UPDECI: Nonbond update at step 1301520 UPDECI: Nonbond update at step 1301540 UPDECI: Nonbond update at step 1301560 UPDECI: Nonbond update at step 1301580 DYNA> 1301600 2603.20000 -3797.74502 2067.24916 -5864.99418 302.98153 DYNA PROP> 21.54703 -3777.10356 2126.60098 20.64146 4889.76194 DYNA INTERN> 689.81891 936.36452 0.00000 367.33311 285.52565 DYNA EXTERN> -1854.33467 -3714.10762 0.00000 -2575.59408 0.00000 DYNA PRESS> 0.00000 -3259.84129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1301600 2603.20000 -3797.74502 2067.24916 -5864.99418 302.98153 DYNA PROP> 21.54703 -3781.62321 2126.60098 16.12181 4889.76194 DYNA INTERN> 689.81891 936.36452 0.00000 367.33311 285.52565 DYNA EXTERN> -1854.33467 -3714.10762 0.00000 -2575.59408 0.00000 DYNA PRESS> 0.00000 -3259.84129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301600 UPDECI: Nonbond update at step 1301620 UPDECI: Nonbond update at step 1301640 UPDECI: Nonbond update at step 1301660 UPDECI: Nonbond update at step 1301680 DYNA> 1301700 2603.40000 -3796.49459 2046.50613 -5843.00072 299.94138 DYNA PROP> 21.67053 -3776.74976 2106.51366 19.74483 2916.28673 DYNA INTERN> 696.99424 899.73179 0.00000 374.43777 295.06777 DYNA EXTERN> -1826.90702 -3722.60100 0.00000 -2559.72427 0.00000 DYNA PRESS> 0.00000 -1944.19115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301700 UPDECI: Nonbond update at step 1301720 UPDECI: Nonbond update at step 1301740 UPDECI: Nonbond update at step 1301760 UPDECI: Nonbond update at step 1301780 DYNA> 1301800 2603.60000 -3795.45759 2037.53887 -5832.99645 298.62711 DYNA PROP> 21.31100 -3775.90333 2096.86001 19.55426 793.03776 DYNA INTERN> 668.88646 959.22182 0.00000 360.20449 293.90460 DYNA EXTERN> -1819.52438 -3742.31902 0.00000 -2553.37043 0.00000 DYNA PRESS> 0.00000 -528.69184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1301800 2603.60000 -3795.45759 2037.53887 -5832.99645 298.62711 DYNA PROP> 21.31100 -3773.73669 2096.86001 21.72090 793.03776 DYNA INTERN> 668.88646 959.22182 0.00000 360.20449 293.90460 DYNA EXTERN> -1819.52438 -3742.31902 0.00000 -2553.37043 0.00000 DYNA PRESS> 0.00000 -528.69184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301800 UPDECI: Nonbond update at step 1301820 UPDECI: Nonbond update at step 1301840 UPDECI: Nonbond update at step 1301860 UPDECI: Nonbond update at step 1301880 DYNA> 1301900 2603.80000 -3795.81853 2023.48389 -5819.30242 296.56718 DYNA PROP> 21.49867 -3776.43505 2082.59610 19.38349 2163.84316 DYNA INTERN> 677.67369 913.32324 0.00000 399.54315 308.10660 DYNA EXTERN> -1820.40712 -3719.14811 0.00000 -2578.39388 0.00000 DYNA PRESS> 0.00000 -1442.56211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1301900 UPDECI: Nonbond update at step 1301920 UPDECI: Nonbond update at step 1301940 UPDECI: Nonbond update at step 1301960 UPDECI: Nonbond update at step 1301980 DYNA> 1302000 2604.00000 -3797.07458 2044.61243 -5841.68701 299.66384 DYNA PROP> 21.31969 -3776.81273 2102.82127 20.26185 2305.48334 DYNA INTERN> 697.81026 929.75104 0.00000 380.81885 279.80480 DYNA EXTERN> -1840.29752 -3709.07965 0.00000 -2580.49479 0.00000 DYNA PRESS> 0.00000 -1536.98889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2604.00000 -3796.34962 2042.09419 -5838.44380 299.29475 AVER PROP> 21.46578 -3776.62418 2101.26913 19.72544 2098.24628 AVER INTERN> 677.33323 938.96136 0.00000 362.25641 299.30941 AVER EXTERN> -1842.46081 -3719.50927 0.00000 -2554.33413 0.00000 AVER PRESS> 0.00000 -1398.83086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2604.00000 1.19493 24.24160 24.97009 3.55291 FLUC PROP> 0.22215 0.46847 23.60309 1.20958 801.60575 FLUC INTERN> 19.01538 19.37003 0.00000 10.67123 12.66586 FLUC EXTERN> 21.27625 20.91180 0.00000 18.70661 0.00000 FLUC PRESS> 0.00000 534.40383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.45538054E-04 7.45538054E-04 E AT STEP 0 : -3776.9973 -3776.9973 CORR. COEFFICIENT : 0.45940612 0.45940612 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1302000 2604.00000 -3797.07458 2044.61243 -5841.68701 299.66384 DYNA PROP> 21.31969 -3779.33153 2102.82127 17.74305 2305.48334 DYNA INTERN> 697.81026 929.75104 0.00000 380.81885 279.80480 DYNA EXTERN> -1840.29752 -3709.07965 0.00000 -2580.49479 0.00000 DYNA PRESS> 0.00000 -1536.98889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302000 UPDECI: Nonbond update at step 1302020 UPDECI: Nonbond update at step 1302040 UPDECI: Nonbond update at step 1302060 UPDECI: Nonbond update at step 1302080 DYNA> 1302100 2604.20000 -3795.16155 2020.69234 -5815.85389 296.15804 DYNA PROP> 21.55991 -3776.48250 2081.48195 18.67905 2501.86511 DYNA INTERN> 690.73562 949.28544 0.00000 362.70772 307.28034 DYNA EXTERN> -1836.14842 -3751.95482 0.00000 -2537.75976 0.00000 DYNA PRESS> 0.00000 -1667.91007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302100 UPDECI: Nonbond update at step 1302120 UPDECI: Nonbond update at step 1302140 UPDECI: Nonbond update at step 1302160 UPDECI: Nonbond update at step 1302180 DYNA> 1302200 2604.40000 -3794.07860 2028.52964 -5822.60824 297.30670 DYNA PROP> 21.75717 -3775.22015 2088.99441 18.85845 2547.13087 DYNA INTERN> 659.19648 954.59099 0.00000 373.13656 316.37015 DYNA EXTERN> -1879.14138 -3705.15091 0.00000 -2541.61013 0.00000 DYNA PRESS> 0.00000 -1698.08725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1302200 2604.40000 -3794.07860 2028.52964 -5822.60824 297.30670 DYNA PROP> 21.75717 -3770.92517 2088.99441 23.15343 2547.13087 DYNA INTERN> 659.19648 954.59099 0.00000 373.13656 316.37015 DYNA EXTERN> -1879.14138 -3705.15091 0.00000 -2541.61013 0.00000 DYNA PRESS> 0.00000 -1698.08725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302200 UPDECI: Nonbond update at step 1302220 UPDECI: Nonbond update at step 1302240 UPDECI: Nonbond update at step 1302260 UPDECI: Nonbond update at step 1302280 DYNA> 1302300 2604.60000 -3795.17693 2038.43570 -5833.61263 298.75856 DYNA PROP> 21.50604 -3774.81064 2097.64921 20.36629 1165.26108 DYNA INTERN> 672.94875 923.88895 0.00000 378.92316 298.88385 DYNA EXTERN> -1838.50150 -3733.68713 0.00000 -2536.06869 0.00000 DYNA PRESS> 0.00000 -776.84072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302300 UPDECI: Nonbond update at step 1302320 UPDECI: Nonbond update at step 1302340 UPDECI: Nonbond update at step 1302360 UPDECI: Nonbond update at step 1302380 DYNA> 1302400 2604.80000 -3792.77626 2021.89769 -5814.67394 296.33470 DYNA PROP> 21.74974 -3774.68314 2083.03937 18.09312 2821.65594 DYNA INTERN> 684.00130 963.13412 0.00000 355.21129 306.99255 DYNA EXTERN> -1863.83431 -3726.44691 0.00000 -2533.73199 0.00000 DYNA PRESS> 0.00000 -1881.10396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1302400 2604.80000 -3792.77626 2021.89769 -5814.67394 296.33470 DYNA PROP> 21.74974 -3773.81705 2083.03937 18.95920 2821.65594 DYNA INTERN> 684.00130 963.13412 0.00000 355.21129 306.99255 DYNA EXTERN> -1863.83431 -3726.44691 0.00000 -2533.73199 0.00000 DYNA PRESS> 0.00000 -1881.10396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302400 UPDECI: Nonbond update at step 1302420 UPDECI: Nonbond update at step 1302440 UPDECI: Nonbond update at step 1302460 UPDECI: Nonbond update at step 1302480 DYNA> 1302500 2605.00000 -3794.71067 2025.88465 -5820.59532 296.91904 DYNA PROP> 21.58519 -3774.80937 2085.44275 19.90131 1997.02991 DYNA INTERN> 695.97697 949.52172 0.00000 362.55817 287.59422 DYNA EXTERN> -1852.53714 -3714.29376 0.00000 -2549.41550 0.00000 DYNA PRESS> 0.00000 -1331.35327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302500 UPDECI: Nonbond update at step 1302520 UPDECI: Nonbond update at step 1302540 UPDECI: Nonbond update at step 1302560 UPDECI: Nonbond update at step 1302580 DYNA> 1302600 2605.20000 -3796.52785 2104.23170 -5900.75955 308.40179 DYNA PROP> 21.23268 -3774.73464 2161.75232 21.79322 2078.93474 DYNA INTERN> 674.92627 925.32573 0.00000 379.55368 289.97716 DYNA EXTERN> -1852.01319 -3771.23300 0.00000 -2547.29619 0.00000 DYNA PRESS> 0.00000 -1385.95649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1302600 2605.20000 -3796.52785 2104.23170 -5900.75955 308.40179 DYNA PROP> 21.23268 -3782.42693 2161.75232 14.10092 2078.93474 DYNA INTERN> 674.92627 925.32573 0.00000 379.55368 289.97716 DYNA EXTERN> -1852.01319 -3771.23300 0.00000 -2547.29619 0.00000 DYNA PRESS> 0.00000 -1385.95649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302600 UPDECI: Nonbond update at step 1302620 UPDECI: Nonbond update at step 1302640 UPDECI: Nonbond update at step 1302660 UPDECI: Nonbond update at step 1302680 DYNA> 1302700 2605.40000 -3792.28321 2007.49992 -5799.78313 294.22453 DYNA PROP> 21.75245 -3774.70248 2069.14702 17.58073 1036.59084 DYNA INTERN> 682.83503 992.70561 0.00000 355.31523 302.89963 DYNA EXTERN> -1849.01610 -3746.64522 0.00000 -2537.87731 0.00000 DYNA PRESS> 0.00000 -691.06056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302700 UPDECI: Nonbond update at step 1302720 UPDECI: Nonbond update at step 1302740 UPDECI: Nonbond update at step 1302760 UPDECI: Nonbond update at step 1302780 DYNA> 1302800 2605.60000 -3795.72647 2068.00396 -5863.73043 303.09216 DYNA PROP> 21.08909 -3774.26786 2125.46330 21.45862 2043.70449 DYNA INTERN> 668.21669 946.91362 0.00000 368.31867 299.35835 DYNA EXTERN> -1889.13180 -3722.24763 0.00000 -2535.15833 0.00000 DYNA PRESS> 0.00000 -1362.46966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1302800 2605.60000 -3795.72647 2068.00396 -5863.73043 303.09216 DYNA PROP> 21.08909 -3779.21388 2125.46330 16.51259 2043.70449 DYNA INTERN> 668.21669 946.91362 0.00000 368.31867 299.35835 DYNA EXTERN> -1889.13180 -3722.24763 0.00000 -2535.15833 0.00000 DYNA PRESS> 0.00000 -1362.46966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302800 UPDECI: Nonbond update at step 1302820 UPDECI: Nonbond update at step 1302840 UPDECI: Nonbond update at step 1302860 UPDECI: Nonbond update at step 1302880 DYNA> 1302900 2605.80000 -3795.18527 2041.12798 -5836.31325 299.15315 DYNA PROP> 21.43181 -3774.87421 2099.92135 20.31106 2541.25304 DYNA INTERN> 695.79203 943.68911 0.00000 358.74980 300.52611 DYNA EXTERN> -1857.43600 -3735.88173 0.00000 -2541.75258 0.00000 DYNA PRESS> 0.00000 -1694.16869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1302900 UPDECI: Nonbond update at step 1302920 UPDECI: Nonbond update at step 1302940 UPDECI: Nonbond update at step 1302960 UPDECI: Nonbond update at step 1302980 DYNA> 1303000 2606.00000 -3793.84143 2040.99580 -5834.83722 299.13377 DYNA PROP> 21.50738 -3774.16695 2100.36311 19.67448 1602.73097 DYNA INTERN> 657.74863 958.21618 0.00000 387.46689 311.76432 DYNA EXTERN> -1848.50178 -3764.79898 0.00000 -2536.73247 0.00000 DYNA PRESS> 0.00000 -1068.48731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2606.00000 -3794.82335 2045.73192 -5840.55527 299.82791 AVER PROP> 21.46220 -3775.03272 2105.10613 19.79063 2027.73855 AVER INTERN> 678.60077 942.81437 0.00000 367.14067 304.70367 AVER EXTERN> -1852.87968 -3740.33064 0.00000 -2540.60443 0.00000 AVER PRESS> 0.00000 -1351.82570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2606.00000 1.23074 23.02276 23.65570 3.37428 FLUC PROP> 0.21026 0.69284 22.37735 1.13547 643.63186 FLUC INTERN> 18.21023 20.97094 0.00000 11.12422 13.24769 FLUC EXTERN> 18.59403 19.68084 0.00000 9.06423 0.00000 FLUC PRESS> 0.00000 429.08791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.81856712E-03 1.81856712E-03 E AT STEP 0 : -3775.9429 -3775.9429 CORR. COEFFICIENT : 0.75771379 0.75771379 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1303000 2606.00000 -3793.84143 2040.99580 -5834.83722 299.13377 DYNA PROP> 21.50738 -3773.65036 2100.36311 20.19106 1602.73097 DYNA INTERN> 657.74863 958.21618 0.00000 387.46689 311.76432 DYNA EXTERN> -1848.50178 -3764.79898 0.00000 -2536.73247 0.00000 DYNA PRESS> 0.00000 -1068.48731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303000 UPDECI: Nonbond update at step 1303020 UPDECI: Nonbond update at step 1303040 UPDECI: Nonbond update at step 1303060 UPDECI: Nonbond update at step 1303080 DYNA> 1303100 2606.20000 -3792.88445 2061.79405 -5854.67850 302.18202 DYNA PROP> 21.82154 -3773.75600 2122.28307 19.12845 2346.65832 DYNA INTERN> 703.49354 921.06849 0.00000 352.24076 295.44938 DYNA EXTERN> -1835.27734 -3760.14554 0.00000 -2531.50780 0.00000 DYNA PRESS> 0.00000 -1564.43888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303100 UPDECI: Nonbond update at step 1303120 UPDECI: Nonbond update at step 1303140 UPDECI: Nonbond update at step 1303160 UPDECI: Nonbond update at step 1303180 DYNA> 1303200 2606.40000 -3792.87046 2012.66838 -5805.53885 294.98203 DYNA PROP> 21.52263 -3772.86026 2072.89906 20.01020 2836.04269 DYNA INTERN> 688.46043 964.30486 0.00000 365.03829 289.37785 DYNA EXTERN> -1846.67439 -3727.26864 0.00000 -2538.77724 0.00000 DYNA PRESS> 0.00000 -1890.69513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1303200 2606.40000 -3792.87046 2012.66838 -5805.53885 294.98203 DYNA PROP> 21.52263 -3768.10695 2072.89906 24.76351 2836.04269 DYNA INTERN> 688.46043 964.30486 0.00000 365.03829 289.37785 DYNA EXTERN> -1846.67439 -3727.26864 0.00000 -2538.77724 0.00000 DYNA PRESS> 0.00000 -1890.69513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303200 UPDECI: Nonbond update at step 1303220 UPDECI: Nonbond update at step 1303240 UPDECI: Nonbond update at step 1303260 UPDECI: Nonbond update at step 1303280 DYNA> 1303300 2606.60000 -3793.81523 2018.83514 -5812.65037 295.88585 DYNA PROP> 21.56976 -3773.92801 2078.44040 19.88722 2177.65859 DYNA INTERN> 692.06510 993.41307 0.00000 352.46065 294.08559 DYNA EXTERN> -1866.44287 -3733.34942 0.00000 -2544.88248 0.00000 DYNA PRESS> 0.00000 -1451.77239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303300 UPDECI: Nonbond update at step 1303320 UPDECI: Nonbond update at step 1303340 UPDECI: Nonbond update at step 1303360 UPDECI: Nonbond update at step 1303380 DYNA> 1303400 2606.80000 -3792.63376 2027.84790 -5820.48166 297.20678 DYNA PROP> 21.82014 -3774.38783 2089.64520 18.24592 1925.62497 DYNA INTERN> 670.02785 978.09408 0.00000 364.60649 305.16211 DYNA EXTERN> -1871.33889 -3729.89948 0.00000 -2537.13381 0.00000 DYNA PRESS> 0.00000 -1283.74998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1303400 2606.80000 -3792.63376 2027.84790 -5820.48166 297.20678 DYNA PROP> 21.82014 -3776.23234 2089.64520 16.40142 1925.62497 DYNA INTERN> 670.02785 978.09408 0.00000 364.60649 305.16211 DYNA EXTERN> -1871.33889 -3729.89948 0.00000 -2537.13381 0.00000 DYNA PRESS> 0.00000 -1283.74998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303400 UPDECI: Nonbond update at step 1303420 UPDECI: Nonbond update at step 1303440 UPDECI: Nonbond update at step 1303460 UPDECI: Nonbond update at step 1303480 DYNA> 1303500 2607.00000 -3795.02955 2051.14741 -5846.17696 300.62162 DYNA PROP> 21.46758 -3774.16291 2110.68890 20.86665 3243.49968 DYNA INTERN> 679.40978 930.58087 0.00000 371.60576 290.63738 DYNA EXTERN> -1871.58835 -3709.27074 0.00000 -2537.55167 0.00000 DYNA PRESS> 0.00000 -2162.33312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303500 UPDECI: Nonbond update at step 1303520 UPDECI: Nonbond update at step 1303540 UPDECI: Nonbond update at step 1303560 UPDECI: Nonbond update at step 1303580 DYNA> 1303600 2607.20000 -3792.57929 2012.04349 -5804.62278 294.89044 DYNA PROP> 21.77475 -3774.41494 2073.25548 18.16435 2038.68791 DYNA INTERN> 686.42944 948.39722 0.00000 365.12750 309.01178 DYNA EXTERN> -1847.90255 -3726.67615 0.00000 -2539.01002 0.00000 DYNA PRESS> 0.00000 -1359.12527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1303600 2607.20000 -3792.57929 2012.04349 -5804.62278 294.89044 DYNA PROP> 21.77475 -3772.16765 2073.25548 20.41164 2038.68791 DYNA INTERN> 686.42944 948.39722 0.00000 365.12750 309.01178 DYNA EXTERN> -1847.90255 -3726.67615 0.00000 -2539.01002 0.00000 DYNA PRESS> 0.00000 -1359.12527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303600 UPDECI: Nonbond update at step 1303620 UPDECI: Nonbond update at step 1303640 UPDECI: Nonbond update at step 1303660 UPDECI: Nonbond update at step 1303680 DYNA> 1303700 2607.40000 -3795.77073 2055.98030 -5851.75103 301.32994 DYNA PROP> 21.34809 -3775.13253 2115.10100 20.63820 2883.71541 DYNA INTERN> 687.54511 948.99475 0.00000 355.53408 290.90812 DYNA EXTERN> -1821.53399 -3758.02144 0.00000 -2555.17767 0.00000 DYNA PRESS> 0.00000 -1922.47694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303700 UPDECI: Nonbond update at step 1303720 UPDECI: Nonbond update at step 1303740 UPDECI: Nonbond update at step 1303760 UPDECI: Nonbond update at step 1303780 DYNA> 1303800 2607.60000 -3798.25613 2051.55075 -5849.80689 300.68073 DYNA PROP> 21.10210 -3775.24531 2109.02032 23.01083 1928.81907 DYNA INTERN> 641.25284 950.03008 0.00000 379.59565 294.42189 DYNA EXTERN> -1845.64539 -3713.37804 0.00000 -2556.08392 0.00000 DYNA PRESS> 0.00000 -1285.87938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1303800 2607.60000 -3798.25613 2051.55075 -5849.80689 300.68073 DYNA PROP> 21.10210 -3776.71472 2109.02032 21.54141 1928.81907 DYNA INTERN> 641.25284 950.03008 0.00000 379.59565 294.42189 DYNA EXTERN> -1845.64539 -3713.37804 0.00000 -2556.08392 0.00000 DYNA PRESS> 0.00000 -1285.87938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303800 UPDECI: Nonbond update at step 1303820 UPDECI: Nonbond update at step 1303840 UPDECI: Nonbond update at step 1303860 UPDECI: Nonbond update at step 1303880 DYNA> 1303900 2607.80000 -3794.62155 2069.96784 -5864.58940 303.37999 DYNA PROP> 21.52298 -3774.75654 2130.37044 19.86502 1320.86930 DYNA INTERN> 667.33737 932.96888 0.00000 358.03964 309.97855 DYNA EXTERN> -1829.14883 -3749.52398 0.00000 -2554.24102 0.00000 DYNA PRESS> 0.00000 -880.57953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1303900 UPDECI: Nonbond update at step 1303920 UPDECI: Nonbond update at step 1303940 UPDECI: Nonbond update at step 1303960 UPDECI: Nonbond update at step 1303980 DYNA> 1304000 2608.00000 -3794.80265 2016.52208 -5811.32473 295.54684 DYNA PROP> 21.51416 -3774.82011 2076.89697 19.98254 1819.60445 DYNA INTERN> 673.10323 984.69145 0.00000 361.16287 307.26562 DYNA EXTERN> -1833.45882 -3753.37516 0.00000 -2550.71392 0.00000 DYNA PRESS> 0.00000 -1213.06964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2608.00000 -3794.24732 2047.11085 -5841.35817 300.03001 AVER PROP> 21.52629 -3774.25984 2107.07552 19.98748 2148.05744 AVER INTERN> 679.85463 938.41221 0.00000 364.07209 304.44917 AVER EXTERN> -1850.97378 -3733.27894 0.00000 -2543.89354 0.00000 AVER PRESS> 0.00000 -1432.03830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2608.00000 1.36624 24.12402 24.79566 3.53568 FLUC PROP> 0.22234 0.75735 23.43013 1.22744 614.32787 FLUC INTERN> 17.97879 19.31042 0.00000 12.50451 12.98233 FLUC EXTERN> 16.74399 15.40972 0.00000 8.43906 0.00000 FLUC PRESS> 0.00000 409.55191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.08190248E-03 -2.08190248E-03 E AT STEP 0 : -3773.2178 -3773.2178 CORR. COEFFICIENT : -0.79354460 -0.79354460 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1304000 2608.00000 -3794.80265 2016.52208 -5811.32473 295.54684 DYNA PROP> 21.51416 -3776.45824 2076.89697 18.34441 1819.60445 DYNA INTERN> 673.10323 984.69145 0.00000 361.16287 307.26562 DYNA EXTERN> -1833.45882 -3753.37516 0.00000 -2550.71392 0.00000 DYNA PRESS> 0.00000 -1213.06964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304000 UPDECI: Nonbond update at step 1304020 UPDECI: Nonbond update at step 1304040 UPDECI: Nonbond update at step 1304060 UPDECI: Nonbond update at step 1304080 DYNA> 1304100 2608.20000 -3795.89349 2034.57125 -5830.46474 298.19217 DYNA PROP> 21.36086 -3774.17732 2093.21606 21.71617 3522.82098 DYNA INTERN> 677.09572 968.81288 0.00000 365.18292 302.97425 DYNA EXTERN> -1850.44974 -3723.37817 0.00000 -2570.70258 0.00000 DYNA PRESS> 0.00000 -2348.54732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304100 UPDECI: Nonbond update at step 1304120 UPDECI: Nonbond update at step 1304140 UPDECI: Nonbond update at step 1304160 UPDECI: Nonbond update at step 1304180 DYNA> 1304200 2608.40000 -3793.75156 2067.63814 -5861.38970 303.03854 DYNA PROP> 21.73692 -3774.29382 2128.42842 19.45774 128.72458 DYNA INTERN> 692.49566 889.28183 0.00000 365.85762 303.20716 DYNA EXTERN> -1833.98198 -3731.42951 0.00000 -2546.82047 0.00000 DYNA PRESS> 0.00000 -85.81639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1304200 2608.40000 -3793.75156 2067.63814 -5861.38970 303.03854 DYNA PROP> 21.73692 -3763.31746 2128.42842 30.43410 128.72458 DYNA INTERN> 692.49566 889.28183 0.00000 365.85762 303.20716 DYNA EXTERN> -1833.98198 -3731.42951 0.00000 -2546.82047 0.00000 DYNA PRESS> 0.00000 -85.81639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304200 UPDECI: Nonbond update at step 1304220 UPDECI: Nonbond update at step 1304240 UPDECI: Nonbond update at step 1304260 UPDECI: Nonbond update at step 1304280 DYNA> 1304300 2608.60000 -3795.95425 2064.08613 -5860.04038 302.51795 DYNA PROP> 21.21158 -3773.62899 2121.66892 22.32526 1995.64260 DYNA INTERN> 700.39932 876.44564 0.00000 369.37887 298.15058 DYNA EXTERN> -1842.67382 -3702.18658 0.00000 -2559.55439 0.00000 DYNA PRESS> 0.00000 -1330.42840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304300 UPDECI: Nonbond update at step 1304320 UPDECI: Nonbond update at step 1304340 UPDECI: Nonbond update at step 1304360 UPDECI: Nonbond update at step 1304380 DYNA> 1304400 2608.80000 -3792.52345 2056.30582 -5848.82927 301.37765 DYNA PROP> 21.71124 -3773.65377 2117.03300 18.86969 3381.68240 DYNA INTERN> 678.97550 918.49855 0.00000 378.67459 308.86643 DYNA EXTERN> -1866.21262 -3707.77314 0.00000 -2559.85858 0.00000 DYNA PRESS> 0.00000 -2254.45493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1304400 2608.80000 -3792.52345 2056.30582 -5848.82927 301.37765 DYNA PROP> 21.71124 -3770.15470 2117.03300 22.36876 3381.68240 DYNA INTERN> 678.97550 918.49855 0.00000 378.67459 308.86643 DYNA EXTERN> -1866.21262 -3707.77314 0.00000 -2559.85858 0.00000 DYNA PRESS> 0.00000 -2254.45493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304400 UPDECI: Nonbond update at step 1304420 UPDECI: Nonbond update at step 1304440 UPDECI: Nonbond update at step 1304460 UPDECI: Nonbond update at step 1304480 DYNA> 1304500 2609.00000 -3793.79979 2070.02570 -5863.82549 303.38847 DYNA PROP> 21.16717 -3772.77594 2128.99026 21.02385 1914.37531 DYNA INTERN> 672.34993 881.70655 0.00000 371.50246 303.28143 DYNA EXTERN> -1832.78059 -3712.89075 0.00000 -2546.99452 0.00000 DYNA PRESS> 0.00000 -1276.25021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304500 UPDECI: Nonbond update at step 1304520 UPDECI: Nonbond update at step 1304540 UPDECI: Nonbond update at step 1304560 UPDECI: Nonbond update at step 1304580 DYNA> 1304600 2609.20000 -3790.43746 2019.96822 -5810.40567 296.05191 DYNA PROP> 21.90567 -3773.10889 2081.92895 17.32857 3571.67911 DYNA INTERN> 715.48712 944.53529 0.00000 362.39174 302.92826 DYNA EXTERN> -1861.86700 -3717.90903 0.00000 -2555.97205 0.00000 DYNA PRESS> 0.00000 -2381.11941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1304600 2609.20000 -3790.43746 2019.96822 -5810.40567 296.05191 DYNA PROP> 21.90567 -3772.63230 2081.92895 17.80516 3571.67911 DYNA INTERN> 715.48712 944.53529 0.00000 362.39174 302.92826 DYNA EXTERN> -1861.86700 -3717.90903 0.00000 -2555.97205 0.00000 DYNA PRESS> 0.00000 -2381.11941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304600 UPDECI: Nonbond update at step 1304620 UPDECI: Nonbond update at step 1304640 UPDECI: Nonbond update at step 1304660 UPDECI: Nonbond update at step 1304680 DYNA> 1304700 2609.40000 -3791.65205 2047.19693 -5838.84898 300.04263 DYNA PROP> 21.33203 -3772.25670 2107.07118 19.39535 2100.12932 DYNA INTERN> 662.42329 924.87308 0.00000 369.71924 296.76090 DYNA EXTERN> -1870.24647 -3680.48967 0.00000 -2541.88937 0.00000 DYNA PRESS> 0.00000 -1400.08621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304700 UPDECI: Nonbond update at step 1304720 UPDECI: Nonbond update at step 1304740 UPDECI: Nonbond update at step 1304760 UPDECI: Nonbond update at step 1304780 DYNA> 1304800 2609.60000 -3791.35852 2066.32189 -5857.68042 302.84563 DYNA PROP> 21.16231 -3771.57950 2125.71533 19.77902 1947.22431 DYNA INTERN> 676.27999 939.52509 0.00000 363.88327 296.31808 DYNA EXTERN> -1865.47704 -3751.18958 0.00000 -2517.02022 0.00000 DYNA PRESS> 0.00000 -1298.14954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1304800 2609.60000 -3791.35852 2066.32189 -5857.68042 302.84563 DYNA PROP> 21.16231 -3770.82475 2125.71533 20.53377 1947.22431 DYNA INTERN> 676.27999 939.52509 0.00000 363.88327 296.31808 DYNA EXTERN> -1865.47704 -3751.18958 0.00000 -2517.02022 0.00000 DYNA PRESS> 0.00000 -1298.14954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304800 UPDECI: Nonbond update at step 1304820 UPDECI: Nonbond update at step 1304840 UPDECI: Nonbond update at step 1304860 UPDECI: Nonbond update at step 1304880 DYNA> 1304900 2609.80000 -3793.19753 2072.75428 -5865.95181 303.78838 DYNA PROP> 20.97101 -3770.72047 2129.79016 22.47706 2702.87700 DYNA INTERN> 638.84001 971.17639 0.00000 371.66541 308.88720 DYNA EXTERN> -1872.96790 -3757.87974 0.00000 -2525.67318 0.00000 DYNA PRESS> 0.00000 -1801.91800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1304900 UPDECI: Nonbond update at step 1304920 UPDECI: Nonbond update at step 1304940 UPDECI: Nonbond update at step 1304960 UPDECI: Nonbond update at step 1304980 DYNA> 1305000 2610.00000 -3790.01102 2026.56847 -5816.57949 297.01927 DYNA PROP> 21.58938 -3771.27899 2086.86474 18.73203 3707.51476 DYNA INTERN> 689.15874 949.81883 0.00000 389.77985 301.89443 DYNA EXTERN> -1875.79550 -3753.28469 0.00000 -2518.15116 0.00000 DYNA PRESS> 0.00000 -2471.67651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2610.00000 -3792.77848 2040.34747 -5833.12595 299.03875 AVER PROP> 21.47712 -3772.90225 2099.99526 19.87623 2048.08820 AVER INTERN> 678.04066 935.36128 0.00000 366.21721 303.96669 AVER EXTERN> -1851.50339 -3721.02550 0.00000 -2544.18291 0.00000 AVER PRESS> 0.00000 -1365.39214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2610.00000 1.77600 24.95974 25.69100 3.65817 FLUC PROP> 0.21787 1.28090 24.29069 1.24413 849.36800 FLUC INTERN> 17.76563 22.74213 0.00000 11.63588 12.45545 FLUC EXTERN> 24.63260 22.45518 0.00000 16.81380 0.00000 FLUC PRESS> 0.00000 566.24533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.23965004E-03 4.23965004E-03 E AT STEP 0 : -3775.0242 -3775.0242 CORR. COEFFICIENT : 0.95548344 0.95548344 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1305000 2610.00000 -3790.01102 2026.56847 -5816.57949 297.01927 DYNA PROP> 21.58938 -3786.08954 2086.86474 3.92148 3707.51476 DYNA INTERN> 689.15874 949.81883 0.00000 389.77985 301.89443 DYNA EXTERN> -1875.79550 -3753.28469 0.00000 -2518.15116 0.00000 DYNA PRESS> 0.00000 -2471.67651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305000 UPDECI: Nonbond update at step 1305020 UPDECI: Nonbond update at step 1305040 UPDECI: Nonbond update at step 1305060 UPDECI: Nonbond update at step 1305080 DYNA> 1305100 2610.20000 -3791.73615 2084.61795 -5876.35410 305.52715 DYNA PROP> 21.57997 -3771.74582 2143.66590 19.99033 1058.47039 DYNA INTERN> 668.34073 925.34996 0.00000 371.52583 301.17233 DYNA EXTERN> -1869.78347 -3741.50665 0.00000 -2531.45283 0.00000 DYNA PRESS> 0.00000 -705.64693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305100 UPDECI: Nonbond update at step 1305120 UPDECI: Nonbond update at step 1305140 UPDECI: Nonbond update at step 1305160 UPDECI: Nonbond update at step 1305180 DYNA> 1305200 2610.40000 -3792.24162 2049.10520 -5841.34683 300.32231 DYNA PROP> 21.57896 -3772.66850 2108.61732 19.57312 2132.56995 DYNA INTERN> 665.91542 994.65863 0.00000 355.23201 318.23383 DYNA EXTERN> -1857.05588 -3775.83622 0.00000 -2542.49461 0.00000 DYNA PRESS> 0.00000 -1421.71330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1305200 2610.40000 -3792.24162 2049.10520 -5841.34683 300.32231 DYNA PROP> 21.57896 -3768.76514 2108.61732 23.47649 2132.56995 DYNA INTERN> 665.91542 994.65863 0.00000 355.23201 318.23383 DYNA EXTERN> -1857.05588 -3775.83622 0.00000 -2542.49461 0.00000 DYNA PRESS> 0.00000 -1421.71330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305200 UPDECI: Nonbond update at step 1305220 UPDECI: Nonbond update at step 1305240 UPDECI: Nonbond update at step 1305260 UPDECI: Nonbond update at step 1305280 DYNA> 1305300 2610.60000 -3793.06170 2043.76637 -5836.82807 299.53983 DYNA PROP> 21.44332 -3772.64830 2102.60958 20.41340 2083.71818 DYNA INTERN> 681.65048 951.75331 0.00000 354.60086 293.45320 DYNA EXTERN> -1820.86068 -3746.86857 0.00000 -2550.55665 0.00000 DYNA PRESS> 0.00000 -1389.14545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305300 UPDECI: Nonbond update at step 1305320 UPDECI: Nonbond update at step 1305340 UPDECI: Nonbond update at step 1305360 UPDECI: Nonbond update at step 1305380 DYNA> 1305400 2610.80000 -3792.57200 2066.48867 -5859.06067 302.87008 DYNA PROP> 21.37699 -3772.51013 2125.36426 20.06186 2490.35871 DYNA INTERN> 662.88357 933.49190 0.00000 363.67840 306.89971 DYNA EXTERN> -1838.65283 -3737.12115 0.00000 -2550.24027 0.00000 DYNA PRESS> 0.00000 -1660.23914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1305400 2610.80000 -3792.57200 2066.48867 -5859.06067 302.87008 DYNA PROP> 21.37699 -3777.88556 2125.36426 14.68643 2490.35871 DYNA INTERN> 662.88357 933.49190 0.00000 363.67840 306.89971 DYNA EXTERN> -1838.65283 -3737.12115 0.00000 -2550.24027 0.00000 DYNA PRESS> 0.00000 -1660.23914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305400 UPDECI: Nonbond update at step 1305420 UPDECI: Nonbond update at step 1305440 UPDECI: Nonbond update at step 1305460 UPDECI: Nonbond update at step 1305480 DYNA> 1305500 2611.00000 -3790.41080 2029.05175 -5819.46255 297.38322 DYNA PROP> 21.83910 -3772.65947 2090.51711 17.75133 1330.32569 DYNA INTERN> 694.35913 931.14260 0.00000 376.34099 291.44952 DYNA EXTERN> -1813.10979 -3749.39908 0.00000 -2550.24592 0.00000 DYNA PRESS> 0.00000 -886.88379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305500 UPDECI: Nonbond update at step 1305520 UPDECI: Nonbond update at step 1305540 UPDECI: Nonbond update at step 1305560 UPDECI: Nonbond update at step 1305580 DYNA> 1305600 2611.20000 -3792.37230 2037.57286 -5829.94515 298.63210 DYNA PROP> 21.48551 -3772.64138 2096.72831 19.73091 536.22578 DYNA INTERN> 661.00796 960.76304 0.00000 379.41662 302.72839 DYNA EXTERN> -1819.20228 -3757.11574 0.00000 -2557.54314 0.00000 DYNA PRESS> 0.00000 -357.48386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1305600 2611.20000 -3792.37230 2037.57286 -5829.94515 298.63210 DYNA PROP> 21.48551 -3769.16569 2096.72831 23.20660 536.22578 DYNA INTERN> 661.00796 960.76304 0.00000 379.41662 302.72839 DYNA EXTERN> -1819.20228 -3757.11574 0.00000 -2557.54314 0.00000 DYNA PRESS> 0.00000 -357.48386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305600 UPDECI: Nonbond update at step 1305620 UPDECI: Nonbond update at step 1305640 UPDECI: Nonbond update at step 1305660 UPDECI: Nonbond update at step 1305680 DYNA> 1305700 2611.40000 -3793.04988 2049.94610 -5842.99598 300.44555 DYNA PROP> 21.52208 -3773.17193 2109.16328 19.87795 2543.68109 DYNA INTERN> 685.98168 906.12483 0.00000 366.91348 311.60717 DYNA EXTERN> -1817.64155 -3735.92597 0.00000 -2560.05563 0.00000 DYNA PRESS> 0.00000 -1695.78739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305700 UPDECI: Nonbond update at step 1305720 UPDECI: Nonbond update at step 1305740 UPDECI: Nonbond update at step 1305760 UPDECI: Nonbond update at step 1305780 DYNA> 1305800 2611.60000 -3793.50563 2085.99786 -5879.50349 305.72939 DYNA PROP> 21.15648 -3771.92109 2143.98121 21.58454 587.22727 DYNA INTERN> 647.37516 942.35225 0.00000 338.64504 291.34606 DYNA EXTERN> -1843.45698 -3717.35628 0.00000 -2538.40874 0.00000 DYNA PRESS> 0.00000 -391.48485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1305800 2611.60000 -3793.50563 2085.99786 -5879.50349 305.72939 DYNA PROP> 21.15648 -3768.98813 2143.98121 24.51750 587.22727 DYNA INTERN> 647.37516 942.35225 0.00000 338.64504 291.34606 DYNA EXTERN> -1843.45698 -3717.35628 0.00000 -2538.40874 0.00000 DYNA PRESS> 0.00000 -391.48485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305800 UPDECI: Nonbond update at step 1305820 UPDECI: Nonbond update at step 1305840 UPDECI: Nonbond update at step 1305860 UPDECI: Nonbond update at step 1305880 DYNA> 1305900 2611.80000 -3791.19465 2044.87839 -5836.07304 299.70281 DYNA PROP> 21.61339 -3771.36146 2104.51743 19.83319 1345.64326 DYNA INTERN> 692.46116 925.87345 0.00000 349.62508 296.07606 DYNA EXTERN> -1851.39950 -3724.15643 0.00000 -2524.55286 0.00000 DYNA PRESS> 0.00000 -897.09551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1305900 UPDECI: Nonbond update at step 1305920 UPDECI: Nonbond update at step 1305940 UPDECI: Nonbond update at step 1305960 UPDECI: Nonbond update at step 1305980 DYNA> 1306000 2612.00000 -3791.53946 2067.07847 -5858.61793 302.95652 DYNA PROP> 21.27514 -3771.20373 2125.29047 20.33573 1420.80365 DYNA INTERN> 658.44183 922.89736 0.00000 359.68562 309.38992 DYNA EXTERN> -1867.71492 -3722.42719 0.00000 -2518.89055 0.00000 DYNA PRESS> 0.00000 -947.20243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2612.00000 -3792.08347 2047.80542 -5839.88889 300.13181 AVER PROP> 21.47451 -3772.28734 2107.17775 19.79613 2115.23258 AVER INTERN> 677.54057 942.88134 0.00000 362.24918 304.91080 AVER EXTERN> -1842.02353 -3742.01929 0.00000 -2543.42795 0.00000 AVER PRESS> 0.00000 -1410.15505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2612.00000 1.32871 24.15758 24.89261 3.54060 FLUC PROP> 0.23919 0.61376 23.42371 1.31411 785.43572 FLUC INTERN> 19.51045 20.06668 0.00000 13.30949 12.02161 FLUC EXTERN> 23.55026 17.24034 0.00000 14.46282 0.00000 FLUC PRESS> 0.00000 523.62381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.43785543E-05 2.43785543E-05 E AT STEP 0 : -3772.2995 -3772.2995 CORR. COEFFICIENT : 1.14662387E-02 1.14662387E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1306000 2612.00000 -3791.53946 2067.07847 -5858.61793 302.95652 DYNA PROP> 21.27514 -3775.87016 2125.29047 15.66930 1420.80365 DYNA INTERN> 658.44183 922.89736 0.00000 359.68562 309.38992 DYNA EXTERN> -1867.71492 -3722.42719 0.00000 -2518.89055 0.00000 DYNA PRESS> 0.00000 -947.20243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306000 UPDECI: Nonbond update at step 1306020 UPDECI: Nonbond update at step 1306040 UPDECI: Nonbond update at step 1306060 UPDECI: Nonbond update at step 1306080 DYNA> 1306100 2612.20000 -3790.77593 2027.52677 -5818.30270 297.15972 DYNA PROP> 21.53509 -3771.45423 2087.04020 19.32170 2258.18500 DYNA INTERN> 690.00065 957.15210 0.00000 358.69133 319.71985 DYNA EXTERN> -1884.33681 -3731.97517 0.00000 -2527.55465 0.00000 DYNA PRESS> 0.00000 -1505.45666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306100 UPDECI: Nonbond update at step 1306120 UPDECI: Nonbond update at step 1306140 UPDECI: Nonbond update at step 1306160 UPDECI: Nonbond update at step 1306180 DYNA> 1306200 2612.40000 -3791.47601 2074.53550 -5866.01151 304.04944 DYNA PROP> 21.20439 -3770.97882 2133.53428 20.49719 1401.41862 DYNA INTERN> 663.28756 967.60675 0.00000 356.55558 321.44607 DYNA EXTERN> -1893.53377 -3752.63783 0.00000 -2528.73587 0.00000 DYNA PRESS> 0.00000 -934.27908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1306200 2612.40000 -3791.47601 2074.53550 -5866.01151 304.04944 DYNA PROP> 21.20439 -3767.05944 2133.53428 24.41657 1401.41862 DYNA INTERN> 663.28756 967.60675 0.00000 356.55558 321.44607 DYNA EXTERN> -1893.53377 -3752.63783 0.00000 -2528.73587 0.00000 DYNA PRESS> 0.00000 -934.27908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306200 UPDECI: Nonbond update at step 1306220 UPDECI: Nonbond update at step 1306240 UPDECI: Nonbond update at step 1306260 UPDECI: Nonbond update at step 1306280 DYNA> 1306300 2612.60000 -3791.93115 2055.61218 -5847.54333 301.27599 DYNA PROP> 21.51528 -3772.30400 2115.78684 19.62715 2832.05174 DYNA INTERN> 678.55788 936.42448 0.00000 359.78174 309.22158 DYNA EXTERN> -1898.16848 -3680.74615 0.00000 -2552.61439 0.00000 DYNA PRESS> 0.00000 -1888.03449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306300 UPDECI: Nonbond update at step 1306320 UPDECI: Nonbond update at step 1306340 UPDECI: Nonbond update at step 1306360 UPDECI: Nonbond update at step 1306380 DYNA> 1306400 2612.80000 -3792.12423 1997.59778 -5789.72202 292.77324 DYNA PROP> 21.80930 -3772.80653 2058.30786 19.31770 3018.80795 DYNA INTERN> 722.78363 930.99482 0.00000 360.20482 321.76069 DYNA EXTERN> -1876.42801 -3677.98659 0.00000 -2571.05138 0.00000 DYNA PRESS> 0.00000 -2012.53863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1306400 2612.80000 -3792.12423 1997.59778 -5789.72202 292.77324 DYNA PROP> 21.80930 -3769.07616 2058.30786 23.04807 3018.80795 DYNA INTERN> 722.78363 930.99482 0.00000 360.20482 321.76069 DYNA EXTERN> -1876.42801 -3677.98659 0.00000 -2571.05138 0.00000 DYNA PRESS> 0.00000 -2012.53863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306400 UPDECI: Nonbond update at step 1306420 UPDECI: Nonbond update at step 1306440 UPDECI: Nonbond update at step 1306460 UPDECI: Nonbond update at step 1306480 DYNA> 1306500 2613.00000 -3794.23544 2104.60550 -5898.84094 308.45658 DYNA PROP> 21.53571 -3773.10306 2163.98081 21.13238 3355.06545 DYNA INTERN> 690.04501 896.26236 0.00000 363.85755 295.65440 DYNA EXTERN> -1868.85294 -3702.93063 0.00000 -2572.87669 0.00000 DYNA PRESS> 0.00000 -2236.71030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306500 UPDECI: Nonbond update at step 1306520 UPDECI: Nonbond update at step 1306540 UPDECI: Nonbond update at step 1306560 UPDECI: Nonbond update at step 1306580 DYNA> 1306600 2613.20000 -3792.91127 2029.20826 -5822.11953 297.40616 DYNA PROP> 21.63258 -3773.03744 2089.77921 19.87383 3078.60679 DYNA INTERN> 692.05742 962.63503 0.00000 358.66853 324.68588 DYNA EXTERN> -1868.76486 -3730.95415 0.00000 -2560.44739 0.00000 DYNA PRESS> 0.00000 -2052.40453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1306600 2613.20000 -3792.91127 2029.20826 -5822.11953 297.40616 DYNA PROP> 21.63258 -3770.14054 2089.77921 22.77073 3078.60679 DYNA INTERN> 692.05742 962.63503 0.00000 358.66853 324.68588 DYNA EXTERN> -1868.76486 -3730.95415 0.00000 -2560.44739 0.00000 DYNA PRESS> 0.00000 -2052.40453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306600 UPDECI: Nonbond update at step 1306620 UPDECI: Nonbond update at step 1306640 UPDECI: Nonbond update at step 1306660 UPDECI: Nonbond update at step 1306680 DYNA> 1306700 2613.40000 -3792.85565 2067.09869 -5859.95434 302.95948 DYNA PROP> 21.65929 -3772.68656 2127.34705 20.16908 1972.93915 DYNA INTERN> 672.37992 924.20604 0.00000 349.53963 295.63080 DYNA EXTERN> -1836.35190 -3696.32266 0.00000 -2569.03617 0.00000 DYNA PRESS> 0.00000 -1315.29276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306700 UPDECI: Nonbond update at step 1306720 UPDECI: Nonbond update at step 1306740 UPDECI: Nonbond update at step 1306760 UPDECI: Nonbond update at step 1306780 DYNA> 1306800 2613.60000 -3792.34699 2049.00984 -5841.35683 300.30833 DYNA PROP> 21.69208 -3772.57195 2109.83080 19.77504 2058.09760 DYNA INTERN> 670.91041 920.39607 0.00000 364.68201 318.78552 DYNA EXTERN> -1854.31125 -3702.01565 0.00000 -2559.80394 0.00000 DYNA PRESS> 0.00000 -1372.06507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1306800 2613.60000 -3792.34699 2049.00984 -5841.35683 300.30833 DYNA PROP> 21.69208 -3774.92917 2109.83080 17.41782 2058.09760 DYNA INTERN> 670.91041 920.39607 0.00000 364.68201 318.78552 DYNA EXTERN> -1854.31125 -3702.01565 0.00000 -2559.80394 0.00000 DYNA PRESS> 0.00000 -1372.06507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306800 UPDECI: Nonbond update at step 1306820 UPDECI: Nonbond update at step 1306840 UPDECI: Nonbond update at step 1306860 UPDECI: Nonbond update at step 1306880 DYNA> 1306900 2613.80000 -3792.52669 2044.31033 -5836.83701 299.61956 DYNA PROP> 21.81756 -3772.53884 2105.29427 19.98785 1335.19752 DYNA INTERN> 704.97202 908.18102 0.00000 372.36087 289.17464 DYNA EXTERN> -1818.71613 -3736.62745 0.00000 -2556.18198 0.00000 DYNA PRESS> 0.00000 -890.13168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1306900 UPDECI: Nonbond update at step 1306920 UPDECI: Nonbond update at step 1306940 UPDECI: Nonbond update at step 1306960 UPDECI: Nonbond update at step 1306980 DYNA> 1307000 2614.00000 -3793.56371 2077.24747 -5870.81117 304.44691 DYNA PROP> 21.68621 -3772.26222 2136.79997 21.30149 3114.08267 DYNA INTERN> 712.09757 896.23665 0.00000 370.00258 276.24296 DYNA EXTERN> -1818.29841 -3741.24402 0.00000 -2565.84851 0.00000 DYNA PRESS> 0.00000 -2076.05511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2614.00000 -3792.26083 2048.28785 -5840.54868 300.20251 AVER PROP> 21.55716 -3772.25455 2108.30198 20.00628 2159.69004 AVER INTERN> 675.61504 936.49716 0.00000 364.91797 305.25219 AVER EXTERN> -1855.73610 -3715.02029 0.00000 -2552.07463 0.00000 AVER PRESS> 0.00000 -1439.79336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2614.00000 1.33041 25.40594 26.02002 3.72356 FLUC PROP> 0.23813 0.68248 24.73550 1.17390 651.11657 FLUC INTERN> 18.65638 21.57950 0.00000 13.95862 13.15120 FLUC EXTERN> 22.40593 21.43461 0.00000 16.49824 0.00000 FLUC PRESS> 0.00000 434.07771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.69768196E-03 -1.69768196E-03 E AT STEP 0 : -3771.4049 -3771.4049 CORR. COEFFICIENT : -0.71808004 -0.71808004 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1307000 2614.00000 -3793.56371 2077.24747 -5870.81117 304.44691 DYNA PROP> 21.68621 -3773.42708 2136.79997 20.13663 3114.08267 DYNA INTERN> 712.09757 896.23665 0.00000 370.00258 276.24296 DYNA EXTERN> -1818.29841 -3741.24402 0.00000 -2565.84851 0.00000 DYNA PRESS> 0.00000 -2076.05511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307000 UPDECI: Nonbond update at step 1307020 UPDECI: Nonbond update at step 1307040 UPDECI: Nonbond update at step 1307060 UPDECI: Nonbond update at step 1307080 DYNA> 1307100 2614.20000 -3792.37979 2021.22377 -5813.60355 296.23593 DYNA PROP> 21.72176 -3771.82155 2081.56431 20.55823 2451.63504 DYNA INTERN> 677.85515 974.08538 0.00000 359.71211 304.80245 DYNA EXTERN> -1833.67720 -3733.78403 0.00000 -2562.59742 0.00000 DYNA PRESS> 0.00000 -1634.42336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307100 UPDECI: Nonbond update at step 1307120 UPDECI: Nonbond update at step 1307140 UPDECI: Nonbond update at step 1307160 UPDECI: Nonbond update at step 1307180 DYNA> 1307200 2614.40000 -3790.98605 2051.28146 -5842.26752 300.64127 DYNA PROP> 21.76306 -3771.01755 2112.08503 19.96850 1708.36910 DYNA INTERN> 682.33618 971.53058 0.00000 380.74498 294.01972 DYNA EXTERN> -1869.23956 -3752.45157 0.00000 -2549.20785 0.00000 DYNA PRESS> 0.00000 -1138.91273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1307200 2614.40000 -3790.98605 2051.28146 -5842.26752 300.64127 DYNA PROP> 21.76306 -3773.06774 2112.08503 17.91832 1708.36910 DYNA INTERN> 682.33618 971.53058 0.00000 380.74498 294.01972 DYNA EXTERN> -1869.23956 -3752.45157 0.00000 -2549.20785 0.00000 DYNA PRESS> 0.00000 -1138.91273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307200 UPDECI: Nonbond update at step 1307220 UPDECI: Nonbond update at step 1307240 UPDECI: Nonbond update at step 1307260 UPDECI: Nonbond update at step 1307280 DYNA> 1307300 2614.60000 -3790.68808 2084.60955 -5875.29762 305.52592 DYNA PROP> 21.52552 -3770.47354 2144.87642 20.21454 792.35390 DYNA INTERN> 664.77374 939.65422 0.00000 352.06473 282.49952 DYNA EXTERN> -1816.19843 -3758.15438 0.00000 -2539.93702 0.00000 DYNA PRESS> 0.00000 -528.23594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307300 UPDECI: Nonbond update at step 1307320 UPDECI: Nonbond update at step 1307340 UPDECI: Nonbond update at step 1307360 UPDECI: Nonbond update at step 1307380 DYNA> 1307400 2614.80000 -3791.21671 2077.03824 -5868.25495 304.41625 DYNA PROP> 21.42111 -3769.47307 2135.65207 21.74364 3490.31739 DYNA INTERN> 674.87257 910.95942 0.00000 375.90271 286.75762 DYNA EXTERN> -1820.89783 -3756.67541 0.00000 -2539.17404 0.00000 DYNA PRESS> 0.00000 -2326.87826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1307400 2614.80000 -3791.21671 2077.03824 -5868.25495 304.41625 DYNA PROP> 21.42111 -3766.79517 2135.65207 24.42153 3490.31739 DYNA INTERN> 674.87257 910.95942 0.00000 375.90271 286.75762 DYNA EXTERN> -1820.89783 -3756.67541 0.00000 -2539.17404 0.00000 DYNA PRESS> 0.00000 -2326.87826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307400 UPDECI: Nonbond update at step 1307420 UPDECI: Nonbond update at step 1307440 UPDECI: Nonbond update at step 1307460 UPDECI: Nonbond update at step 1307480 DYNA> 1307500 2615.00000 -3787.46522 1976.28363 -5763.74885 289.64938 DYNA PROP> 22.11207 -3769.92825 2038.74007 17.53698 2535.96778 DYNA INTERN> 713.46175 970.40037 0.00000 369.50437 301.64460 DYNA EXTERN> -1822.57463 -3755.51932 0.00000 -2540.66599 0.00000 DYNA PRESS> 0.00000 -1690.64519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307500 UPDECI: Nonbond update at step 1307520 UPDECI: Nonbond update at step 1307540 UPDECI: Nonbond update at step 1307560 UPDECI: Nonbond update at step 1307580 DYNA> 1307600 2615.20000 -3789.18158 2063.12918 -5852.31076 302.37770 DYNA PROP> 21.39367 -3769.60733 2122.26666 19.57426 1619.22696 DYNA INTERN> 661.42930 936.68732 0.00000 366.69096 324.57144 DYNA EXTERN> -1886.04706 -3707.23376 0.00000 -2548.40897 0.00000 DYNA PRESS> 0.00000 -1079.48464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1307600 2615.20000 -3789.18158 2063.12918 -5852.31076 302.37770 DYNA PROP> 21.39367 -3777.81866 2122.26666 11.36292 1619.22696 DYNA INTERN> 661.42930 936.68732 0.00000 366.69096 324.57144 DYNA EXTERN> -1886.04706 -3707.23376 0.00000 -2548.40897 0.00000 DYNA PRESS> 0.00000 -1079.48464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307600 UPDECI: Nonbond update at step 1307620 UPDECI: Nonbond update at step 1307640 UPDECI: Nonbond update at step 1307660 UPDECI: Nonbond update at step 1307680 DYNA> 1307700 2615.40000 -3788.15672 2053.24896 -5841.40568 300.92963 DYNA PROP> 21.26727 -3769.35401 2112.12137 18.80271 1484.40186 DYNA INTERN> 669.22323 937.85381 0.00000 361.33432 303.07723 DYNA EXTERN> -1850.27190 -3729.69928 0.00000 -2532.92310 0.00000 DYNA PRESS> 0.00000 -989.60124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307700 UPDECI: Nonbond update at step 1307720 UPDECI: Nonbond update at step 1307740 UPDECI: Nonbond update at step 1307760 UPDECI: Nonbond update at step 1307780 DYNA> 1307800 2615.60000 -3789.23977 2042.50605 -5831.74583 299.35512 DYNA PROP> 21.40630 -3768.70507 2100.26571 20.53470 2243.06545 DYNA INTERN> 713.23048 933.47987 0.00000 375.61364 285.50294 DYNA EXTERN> -1851.99253 -3760.23641 0.00000 -2527.34382 0.00000 DYNA PRESS> 0.00000 -1495.37697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1307800 2615.60000 -3789.23977 2042.50605 -5831.74583 299.35512 DYNA PROP> 21.40630 -3774.62430 2100.26571 14.61548 2243.06545 DYNA INTERN> 713.23048 933.47987 0.00000 375.61364 285.50294 DYNA EXTERN> -1851.99253 -3760.23641 0.00000 -2527.34382 0.00000 DYNA PRESS> 0.00000 -1495.37697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307800 UPDECI: Nonbond update at step 1307820 UPDECI: Nonbond update at step 1307840 UPDECI: Nonbond update at step 1307860 UPDECI: Nonbond update at step 1307880 DYNA> 1307900 2615.80000 -3789.39597 2030.58605 -5819.98202 297.60809 DYNA PROP> 21.13452 -3768.00072 2088.30094 21.39525 3315.98915 DYNA INTERN> 670.10688 939.44361 0.00000 384.21555 299.24616 DYNA EXTERN> -1851.81391 -3724.72791 0.00000 -2536.45240 0.00000 DYNA PRESS> 0.00000 -2210.65944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1307900 UPDECI: Nonbond update at step 1307920 UPDECI: Nonbond update at step 1307940 UPDECI: Nonbond update at step 1307960 UPDECI: Nonbond update at step 1307980 DYNA> 1308000 2616.00000 -3788.92286 2062.91229 -5851.83515 302.34591 DYNA PROP> 21.10313 -3767.15429 2120.17560 21.76857 1180.27630 DYNA INTERN> 665.17110 902.09442 0.00000 388.04606 299.02290 DYNA EXTERN> -1875.44876 -3698.15576 0.00000 -2532.56511 0.00000 DYNA PRESS> 0.00000 -786.85087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2616.00000 -3789.70336 2043.54846 -5833.25182 299.50790 AVER PROP> 21.58621 -3769.77844 2103.33020 19.92492 2095.62476 AVER INTERN> 681.45855 940.15009 0.00000 367.26714 301.11848 AVER EXTERN> -1841.60602 -3737.87147 0.00000 -2543.76860 0.00000 AVER PRESS> 0.00000 -1397.08317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2616.00000 1.80326 23.66342 24.48791 3.46817 FLUC PROP> 0.24477 1.25656 23.01770 1.21683 829.23324 FLUC INTERN> 19.39350 22.08120 0.00000 11.49014 11.62034 FLUC EXTERN> 23.35299 20.36111 0.00000 10.39526 0.00000 FLUC PRESS> 0.00000 552.82216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.12679967E-03 4.12679967E-03 E AT STEP 0 : -3771.8439 -3771.8439 CORR. COEFFICIENT : 0.94806552 0.94806552 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1308000 2616.00000 -3788.92286 2062.91229 -5851.83515 302.34591 DYNA PROP> 21.10313 -3774.16829 2120.17560 14.75457 1180.27630 DYNA INTERN> 665.17110 902.09442 0.00000 388.04606 299.02290 DYNA EXTERN> -1875.44876 -3698.15576 0.00000 -2532.56511 0.00000 DYNA PRESS> 0.00000 -786.85087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308000 UPDECI: Nonbond update at step 1308020 UPDECI: Nonbond update at step 1308040 UPDECI: Nonbond update at step 1308060 UPDECI: Nonbond update at step 1308080 DYNA> 1308100 2616.20000 -3785.57439 2046.96707 -5832.54146 300.00894 DYNA PROP> 21.90073 -3767.96320 2108.31321 17.61119 2885.63035 DYNA INTERN> 709.51869 917.94375 0.00000 368.49560 287.78509 DYNA EXTERN> -1878.34687 -3700.07682 0.00000 -2537.86089 0.00000 DYNA PRESS> 0.00000 -1923.75357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308100 UPDECI: Nonbond update at step 1308120 UPDECI: Nonbond update at step 1308140 UPDECI: Nonbond update at step 1308160 UPDECI: Nonbond update at step 1308180 DYNA> 1308200 2616.40000 -3788.30421 2069.21955 -5857.52376 303.27032 DYNA PROP> 21.43788 -3768.63119 2128.90866 19.67302 2410.47009 DYNA INTERN> 659.22162 939.82306 0.00000 345.66482 320.67133 DYNA EXTERN> -1871.73158 -3715.84011 0.00000 -2535.33290 0.00000 DYNA PRESS> 0.00000 -1606.98006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1308200 2616.40000 -3788.30421 2069.21955 -5857.52376 303.27032 DYNA PROP> 21.43788 -3765.99538 2128.90866 22.30883 2410.47009 DYNA INTERN> 659.22162 939.82306 0.00000 345.66482 320.67133 DYNA EXTERN> -1871.73158 -3715.84011 0.00000 -2535.33290 0.00000 DYNA PRESS> 0.00000 -1606.98006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308200 UPDECI: Nonbond update at step 1308220 UPDECI: Nonbond update at step 1308240 UPDECI: Nonbond update at step 1308260 UPDECI: Nonbond update at step 1308280 DYNA> 1308300 2616.60000 -3789.14000 2069.51057 -5858.65057 303.31297 DYNA PROP> 21.30560 -3768.63059 2128.03218 20.50941 1972.53436 DYNA INTERN> 673.54174 920.72983 0.00000 342.77627 310.24742 DYNA EXTERN> -1868.86982 -3708.09773 0.00000 -2528.97829 0.00000 DYNA PRESS> 0.00000 -1315.02291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308300 UPDECI: Nonbond update at step 1308320 UPDECI: Nonbond update at step 1308340 UPDECI: Nonbond update at step 1308360 UPDECI: Nonbond update at step 1308380 DYNA> 1308400 2616.80000 -3790.29606 2043.98781 -5834.28387 299.57229 DYNA PROP> 21.08118 -3768.77291 2101.99753 21.52315 1785.43071 DYNA INTERN> 653.16339 951.14030 0.00000 389.73389 304.28190 DYNA EXTERN> -1886.03238 -3709.81848 0.00000 -2536.75249 0.00000 DYNA PRESS> 0.00000 -1190.28714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1308400 2616.80000 -3790.29606 2043.98781 -5834.28387 299.57229 DYNA PROP> 21.08118 -3772.28634 2101.99753 18.00972 1785.43071 DYNA INTERN> 653.16339 951.14030 0.00000 389.73389 304.28190 DYNA EXTERN> -1886.03238 -3709.81848 0.00000 -2536.75249 0.00000 DYNA PRESS> 0.00000 -1190.28714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308400 UPDECI: Nonbond update at step 1308420 UPDECI: Nonbond update at step 1308440 UPDECI: Nonbond update at step 1308460 UPDECI: Nonbond update at step 1308480 DYNA> 1308500 2617.00000 -3788.34073 2049.71483 -5838.05556 300.41166 DYNA PROP> 21.59861 -3768.75319 2110.18731 19.58754 1542.91001 DYNA INTERN> 692.30672 895.44799 0.00000 371.67526 307.92509 DYNA EXTERN> -1852.49832 -3723.64700 0.00000 -2529.26531 0.00000 DYNA PRESS> 0.00000 -1028.60667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308500 UPDECI: Nonbond update at step 1308520 UPDECI: Nonbond update at step 1308540 UPDECI: Nonbond update at step 1308560 UPDECI: Nonbond update at step 1308580 DYNA> 1308600 2617.20000 -3788.09595 2076.73895 -5864.83490 304.37238 DYNA PROP> 21.69784 -3769.00324 2137.81582 19.09271 2256.68303 DYNA INTERN> 684.17769 910.35734 0.00000 381.95844 286.03120 DYNA EXTERN> -1891.29232 -3718.68729 0.00000 -2517.37997 0.00000 DYNA PRESS> 0.00000 -1504.45536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1308600 2617.20000 -3788.09595 2076.73895 -5864.83490 304.37238 DYNA PROP> 21.69784 -3769.57203 2137.81582 18.52392 2256.68303 DYNA INTERN> 684.17769 910.35734 0.00000 381.95844 286.03120 DYNA EXTERN> -1891.29232 -3718.68729 0.00000 -2517.37997 0.00000 DYNA PRESS> 0.00000 -1504.45536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308600 UPDECI: Nonbond update at step 1308620 UPDECI: Nonbond update at step 1308640 UPDECI: Nonbond update at step 1308660 UPDECI: Nonbond update at step 1308680 DYNA> 1308700 2617.40000 -3786.51326 1998.60067 -5785.11392 292.92023 DYNA PROP> 22.14611 -3767.96329 2060.64588 18.54996 1548.85066 DYNA INTERN> 731.75072 957.72356 0.00000 342.62052 307.66455 DYNA EXTERN> -1868.39501 -3747.06818 0.00000 -2509.41008 0.00000 DYNA PRESS> 0.00000 -1032.56710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308700 UPDECI: Nonbond update at step 1308720 UPDECI: Nonbond update at step 1308740 UPDECI: Nonbond update at step 1308760 UPDECI: Nonbond update at step 1308780 DYNA> 1308800 2617.60000 -3790.44598 2081.40731 -5871.85329 305.05659 DYNA PROP> 21.21227 -3767.98318 2139.39128 22.46280 1971.70609 DYNA INTERN> 651.57332 954.93714 0.00000 392.70420 295.17621 DYNA EXTERN> -1930.04218 -3717.84387 0.00000 -2518.35811 0.00000 DYNA PRESS> 0.00000 -1314.47073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1308800 2617.60000 -3790.44598 2081.40731 -5871.85329 305.05659 DYNA PROP> 21.21227 -3772.91414 2139.39128 17.53185 1971.70609 DYNA INTERN> 651.57332 954.93714 0.00000 392.70420 295.17621 DYNA EXTERN> -1930.04218 -3717.84387 0.00000 -2518.35811 0.00000 DYNA PRESS> 0.00000 -1314.47073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308800 UPDECI: Nonbond update at step 1308820 UPDECI: Nonbond update at step 1308840 UPDECI: Nonbond update at step 1308860 UPDECI: Nonbond update at step 1308880 DYNA> 1308900 2617.80000 -3786.30545 2051.43866 -5837.74411 300.66431 DYNA PROP> 21.93667 -3767.85948 2113.18689 18.44597 2511.52403 DYNA INTERN> 695.23759 949.56912 0.00000 376.15895 279.09629 DYNA EXTERN> -1875.28266 -3744.48260 0.00000 -2518.04080 0.00000 DYNA PRESS> 0.00000 -1674.34935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1308900 UPDECI: Nonbond update at step 1308920 UPDECI: Nonbond update at step 1308940 UPDECI: Nonbond update at step 1308960 UPDECI: Nonbond update at step 1308980 DYNA> 1309000 2618.00000 -3786.85439 2038.34410 -5825.19849 298.74513 DYNA PROP> 21.89297 -3767.62441 2099.51145 19.22998 1614.12343 DYNA INTERN> 674.44721 974.26382 0.00000 375.65330 294.87537 DYNA EXTERN> -1879.87124 -3744.99077 0.00000 -2519.57618 0.00000 DYNA PRESS> 0.00000 -1076.08228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2618.00000 -3788.18476 2047.53182 -5835.71658 300.09171 AVER PROP> 21.55979 -3768.22624 2107.41018 19.95852 2080.22377 AVER INTERN> 678.39235 936.91788 0.00000 370.29152 301.10001 AVER EXTERN> -1878.23241 -3718.52478 0.00000 -2525.66114 0.00000 AVER PRESS> 0.00000 -1386.81585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2618.00000 1.29583 24.85078 25.57028 3.64220 FLUC PROP> 0.25886 0.60412 24.16970 1.27455 750.35775 FLUC INTERN> 18.01024 21.11542 0.00000 14.58320 12.32281 FLUC EXTERN> 17.03492 19.14544 0.00000 9.36977 0.00000 FLUC PRESS> 0.00000 500.23850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.14089878E-04 4.14089878E-04 E AT STEP 0 : -3768.4335 -3768.4335 CORR. COEFFICIENT : 0.19787174 0.19787174 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1309000 2618.00000 -3786.85439 2038.34410 -5825.19849 298.74513 DYNA PROP> 21.89297 -3767.62608 2099.51145 19.22831 1614.12343 DYNA INTERN> 674.44721 974.26382 0.00000 375.65330 294.87537 DYNA EXTERN> -1879.87124 -3744.99077 0.00000 -2519.57618 0.00000 DYNA PRESS> 0.00000 -1076.08228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309000 UPDECI: Nonbond update at step 1309020 UPDECI: Nonbond update at step 1309040 UPDECI: Nonbond update at step 1309060 UPDECI: Nonbond update at step 1309080 DYNA> 1309100 2618.20000 -3786.20951 2039.60109 -5825.81060 298.92936 DYNA PROP> 21.87871 -3767.88223 2101.50690 18.32728 2204.25527 DYNA INTERN> 702.96692 943.11339 0.00000 369.23856 293.64474 DYNA EXTERN> -1905.34682 -3703.04756 0.00000 -2526.37983 0.00000 DYNA PRESS> 0.00000 -1469.50352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309100 UPDECI: Nonbond update at step 1309120 UPDECI: Nonbond update at step 1309140 UPDECI: Nonbond update at step 1309160 UPDECI: Nonbond update at step 1309180 DYNA> 1309200 2618.40000 -3788.23392 2021.97146 -5810.20539 296.34552 DYNA PROP> 21.58021 -3767.60110 2081.78063 20.63283 419.96207 DYNA INTERN> 663.76813 950.00191 0.00000 380.57012 323.65296 DYNA EXTERN> -1898.64144 -3722.58994 0.00000 -2506.96714 0.00000 DYNA PRESS> 0.00000 -279.97471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1309200 2618.40000 -3788.23392 2021.97146 -5810.20539 296.34552 DYNA PROP> 21.58021 -3770.98258 2081.78063 17.25134 419.96207 DYNA INTERN> 663.76813 950.00191 0.00000 380.57012 323.65296 DYNA EXTERN> -1898.64144 -3722.58994 0.00000 -2506.96714 0.00000 DYNA PRESS> 0.00000 -279.97471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309200 UPDECI: Nonbond update at step 1309220 UPDECI: Nonbond update at step 1309240 UPDECI: Nonbond update at step 1309260 UPDECI: Nonbond update at step 1309280 DYNA> 1309300 2618.60000 -3788.18390 2062.28926 -5850.47317 302.25460 DYNA PROP> 21.53812 -3767.53933 2121.94012 20.64458 1246.00238 DYNA INTERN> 693.93484 922.44410 0.00000 370.55859 294.09933 DYNA EXTERN> -1859.83489 -3763.84584 0.00000 -2507.82930 0.00000 DYNA PRESS> 0.00000 -830.66825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309300 UPDECI: Nonbond update at step 1309320 UPDECI: Nonbond update at step 1309340 UPDECI: Nonbond update at step 1309360 UPDECI: Nonbond update at step 1309380 DYNA> 1309400 2618.80000 -3788.66301 2106.25898 -5894.92199 308.69892 DYNA PROP> 21.37333 -3767.17987 2164.95565 21.48314 2906.11936 DYNA INTERN> 684.11009 898.57597 0.00000 355.95143 306.68418 DYNA EXTERN> -1873.48839 -3735.76383 0.00000 -2530.99144 0.00000 DYNA PRESS> 0.00000 -1937.41291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1309400 2618.80000 -3788.66301 2106.25898 -5894.92199 308.69892 DYNA PROP> 21.37333 -3769.09991 2164.95565 19.56310 2906.11936 DYNA INTERN> 684.11009 898.57597 0.00000 355.95143 306.68418 DYNA EXTERN> -1873.48839 -3735.76383 0.00000 -2530.99144 0.00000 DYNA PRESS> 0.00000 -1937.41291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309400 UPDECI: Nonbond update at step 1309420 UPDECI: Nonbond update at step 1309440 UPDECI: Nonbond update at step 1309460 UPDECI: Nonbond update at step 1309480 DYNA> 1309500 2619.00000 -3788.59657 2089.36129 -5877.95786 306.22235 DYNA PROP> 21.37809 -3767.05804 2148.06184 21.53853 2236.16916 DYNA INTERN> 683.06530 942.51734 0.00000 334.09285 295.28560 DYNA EXTERN> -1854.04818 -3747.90189 0.00000 -2530.96888 0.00000 DYNA PRESS> 0.00000 -1490.77944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309500 UPDECI: Nonbond update at step 1309520 UPDECI: Nonbond update at step 1309540 UPDECI: Nonbond update at step 1309560 UPDECI: Nonbond update at step 1309580 DYNA> 1309600 2619.20000 -3786.53742 2049.20444 -5835.74186 300.33685 DYNA PROP> 21.84152 -3767.72149 2110.66560 18.81593 1876.32936 DYNA INTERN> 678.53305 928.73425 0.00000 362.48320 313.66695 DYNA EXTERN> -1883.90190 -3715.85078 0.00000 -2519.40662 0.00000 DYNA PRESS> 0.00000 -1250.88624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1309600 2619.20000 -3786.53742 2049.20444 -5835.74186 300.33685 DYNA PROP> 21.84152 -3770.33569 2110.66560 16.20173 1876.32936 DYNA INTERN> 678.53305 928.73425 0.00000 362.48320 313.66695 DYNA EXTERN> -1883.90190 -3715.85078 0.00000 -2519.40662 0.00000 DYNA PRESS> 0.00000 -1250.88624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309600 UPDECI: Nonbond update at step 1309620 UPDECI: Nonbond update at step 1309640 UPDECI: Nonbond update at step 1309660 UPDECI: Nonbond update at step 1309680 DYNA> 1309700 2619.40000 -3788.77142 2035.54995 -5824.32137 298.33561 DYNA PROP> 21.56005 -3768.20341 2095.28821 20.56801 1523.75131 DYNA INTERN> 669.57111 901.20637 0.00000 375.47400 318.96048 DYNA EXTERN> -1827.84357 -3740.29874 0.00000 -2521.39101 0.00000 DYNA PRESS> 0.00000 -1015.83421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309700 UPDECI: Nonbond update at step 1309720 UPDECI: Nonbond update at step 1309740 UPDECI: Nonbond update at step 1309760 UPDECI: Nonbond update at step 1309780 DYNA> 1309800 2619.60000 -3789.02156 2084.56957 -5873.59113 305.52006 DYNA PROP> 21.64615 -3768.25224 2144.60342 20.76932 3352.14305 DYNA INTERN> 673.78422 934.82048 0.00000 366.69159 306.12335 DYNA EXTERN> -1859.37659 -3757.79668 0.00000 -2537.83749 0.00000 DYNA PRESS> 0.00000 -2234.76204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1309800 2619.60000 -3789.02156 2084.56957 -5873.59113 305.52006 DYNA PROP> 21.64615 -3770.77017 2144.60342 18.25139 3352.14305 DYNA INTERN> 673.78422 934.82048 0.00000 366.69159 306.12335 DYNA EXTERN> -1859.37659 -3757.79668 0.00000 -2537.83749 0.00000 DYNA PRESS> 0.00000 -2234.76204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309800 UPDECI: Nonbond update at step 1309820 UPDECI: Nonbond update at step 1309840 UPDECI: Nonbond update at step 1309860 UPDECI: Nonbond update at step 1309880 DYNA> 1309900 2619.80000 -3789.18826 2103.67504 -5892.86330 308.32021 DYNA PROP> 21.38402 -3766.93631 2162.47568 22.25196 2207.28028 DYNA INTERN> 695.89206 917.24016 0.00000 362.39932 270.17032 DYNA EXTERN> -1883.65159 -3725.66463 0.00000 -2529.24894 0.00000 DYNA PRESS> 0.00000 -1471.52019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1309900 UPDECI: Nonbond update at step 1309920 UPDECI: Nonbond update at step 1309940 UPDECI: Nonbond update at step 1309960 UPDECI: Nonbond update at step 1309980 DYNA> 1310000 2620.00000 -3786.07612 2032.51414 -5818.59026 297.89068 DYNA PROP> 21.82429 -3766.61850 2094.16434 19.45762 1706.21344 DYNA INTERN> 682.63071 952.38029 0.00000 383.01508 313.30408 DYNA EXTERN> -1862.16279 -3758.78789 0.00000 -2528.96973 0.00000 DYNA PRESS> 0.00000 -1137.47563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2620.00000 -3787.62254 2048.35797 -5835.98052 300.21279 AVER PROP> 21.66463 -3767.47547 2108.79317 20.14707 2125.29568 AVER INTERN> 684.77608 935.67191 0.00000 372.14596 306.65289 AVER EXTERN> -1871.65556 -3739.54187 0.00000 -2524.02993 0.00000 AVER PRESS> 0.00000 -1416.86379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2620.00000 1.13883 25.99120 26.61856 3.80934 FLUC PROP> 0.22235 0.43373 25.38990 1.16235 786.25365 FLUC INTERN> 18.07111 20.46564 0.00000 13.03909 12.66125 FLUC EXTERN> 18.88595 19.14741 0.00000 9.14289 0.00000 FLUC PRESS> 0.00000 524.16910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.67446831E-05 2.67446831E-05 E AT STEP 0 : -3767.4889 -3767.4889 CORR. COEFFICIENT : 1.78004301E-02 1.78004301E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1310000 2620.00000 -3786.07612 2032.51414 -5818.59026 297.89068 DYNA PROP> 21.82429 -3759.40270 2094.16434 26.67342 1706.21344 DYNA INTERN> 682.63071 952.38029 0.00000 383.01508 313.30408 DYNA EXTERN> -1862.16279 -3758.78789 0.00000 -2528.96973 0.00000 DYNA PRESS> 0.00000 -1137.47563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310000 UPDECI: Nonbond update at step 1310020 UPDECI: Nonbond update at step 1310040 UPDECI: Nonbond update at step 1310060 UPDECI: Nonbond update at step 1310080 DYNA> 1310100 2620.20000 -3788.48852 2070.66796 -5859.15648 303.48260 DYNA PROP> 21.46265 -3765.87477 2130.15656 22.61375 2838.42952 DYNA INTERN> 681.59334 919.91609 0.00000 359.43862 304.39722 DYNA EXTERN> -1865.10015 -3743.72736 0.00000 -2515.67423 0.00000 DYNA PRESS> 0.00000 -1892.28635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310100 UPDECI: Nonbond update at step 1310120 UPDECI: Nonbond update at step 1310140 UPDECI: Nonbond update at step 1310160 UPDECI: Nonbond update at step 1310180 DYNA> 1310200 2620.40000 -3785.94174 2045.51231 -5831.45405 299.79572 DYNA PROP> 21.87978 -3766.03873 2107.17986 19.90301 2246.57439 DYNA INTERN> 713.29390 916.66416 0.00000 387.52945 298.55259 DYNA EXTERN> -1908.55027 -3714.74363 0.00000 -2524.20025 0.00000 DYNA PRESS> 0.00000 -1497.71626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1310200 2620.40000 -3785.94174 2045.51231 -5831.45405 299.79572 DYNA PROP> 21.87978 -3770.45997 2107.17986 15.48177 2246.57439 DYNA INTERN> 713.29390 916.66416 0.00000 387.52945 298.55259 DYNA EXTERN> -1908.55027 -3714.74363 0.00000 -2524.20025 0.00000 DYNA PRESS> 0.00000 -1497.71626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310200 UPDECI: Nonbond update at step 1310220 UPDECI: Nonbond update at step 1310240 UPDECI: Nonbond update at step 1310260 UPDECI: Nonbond update at step 1310280 DYNA> 1310300 2620.60000 -3785.11965 2026.49101 -5811.61066 297.00791 DYNA PROP> 21.96805 -3766.27046 2088.90208 18.84919 407.20028 DYNA INTERN> 677.52135 953.57168 0.00000 364.94017 312.94248 DYNA EXTERN> -1871.38240 -3719.46973 0.00000 -2529.73421 0.00000 DYNA PRESS> 0.00000 -271.46685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310300 UPDECI: Nonbond update at step 1310320 UPDECI: Nonbond update at step 1310340 UPDECI: Nonbond update at step 1310360 UPDECI: Nonbond update at step 1310380 DYNA> 1310400 2620.80000 -3788.84210 2052.61095 -5841.45305 300.83612 DYNA PROP> 21.62234 -3767.10710 2112.90176 21.73500 3167.08914 DYNA INTERN> 681.49620 946.34752 0.00000 375.49137 285.98728 DYNA EXTERN> -1904.34366 -3677.51087 0.00000 -2548.92089 0.00000 DYNA PRESS> 0.00000 -2111.39276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1310400 2620.80000 -3788.84210 2052.61095 -5841.45305 300.83612 DYNA PROP> 21.62234 -3768.96539 2112.90176 19.87672 3167.08914 DYNA INTERN> 681.49620 946.34752 0.00000 375.49137 285.98728 DYNA EXTERN> -1904.34366 -3677.51087 0.00000 -2548.92089 0.00000 DYNA PRESS> 0.00000 -2111.39276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310400 UPDECI: Nonbond update at step 1310420 UPDECI: Nonbond update at step 1310440 UPDECI: Nonbond update at step 1310460 UPDECI: Nonbond update at step 1310480 DYNA> 1310500 2621.00000 -3787.78019 2047.76321 -5835.54340 300.12562 DYNA PROP> 21.60087 -3766.81287 2108.73509 20.96732 2220.31847 DYNA INTERN> 676.43984 936.72243 0.00000 352.42733 313.38984 DYNA EXTERN> -1828.30082 -3751.60015 0.00000 -2534.62188 0.00000 DYNA PRESS> 0.00000 -1480.21231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310500 UPDECI: Nonbond update at step 1310520 UPDECI: Nonbond update at step 1310540 UPDECI: Nonbond update at step 1310560 UPDECI: Nonbond update at step 1310580 DYNA> 1310600 2621.20000 -3787.05638 2055.55961 -5842.61600 301.26828 DYNA PROP> 21.84614 -3767.46311 2117.33000 19.59328 3061.59968 DYNA INTERN> 687.14540 958.46390 0.00000 379.76213 297.38688 DYNA EXTERN> -1858.52734 -3764.20827 0.00000 -2542.63870 0.00000 DYNA PRESS> 0.00000 -2041.06645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1310600 2621.20000 -3787.05638 2055.55961 -5842.61600 301.26828 DYNA PROP> 21.84614 -3772.47387 2117.33000 14.58251 3061.59968 DYNA INTERN> 687.14540 958.46390 0.00000 379.76213 297.38688 DYNA EXTERN> -1858.52734 -3764.20827 0.00000 -2542.63870 0.00000 DYNA PRESS> 0.00000 -2041.06645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310600 UPDECI: Nonbond update at step 1310620 UPDECI: Nonbond update at step 1310640 UPDECI: Nonbond update at step 1310660 UPDECI: Nonbond update at step 1310680 DYNA> 1310700 2621.40000 -3786.40479 2027.31283 -5813.71762 297.12836 DYNA PROP> 22.05970 -3767.08122 2089.62653 19.32357 2107.88611 DYNA INTERN> 724.90200 940.44780 0.00000 363.57311 310.91952 DYNA EXTERN> -1854.66082 -3758.06643 0.00000 -2540.83279 0.00000 DYNA PRESS> 0.00000 -1405.25741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310700 UPDECI: Nonbond update at step 1310720 UPDECI: Nonbond update at step 1310740 UPDECI: Nonbond update at step 1310760 UPDECI: Nonbond update at step 1310780 DYNA> 1310800 2621.60000 -3787.26770 2045.51279 -5832.78049 299.79579 DYNA PROP> 21.76170 -3766.57607 2106.83774 20.69163 2992.15329 DYNA INTERN> 698.37423 940.10390 0.00000 369.18098 282.41630 DYNA EXTERN> -1844.45311 -3743.78920 0.00000 -2534.61359 0.00000 DYNA PRESS> 0.00000 -1994.76886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1310800 2621.60000 -3787.26770 2045.51279 -5832.78049 299.79579 DYNA PROP> 21.76170 -3769.94769 2106.83774 17.32001 2992.15329 DYNA INTERN> 698.37423 940.10390 0.00000 369.18098 282.41630 DYNA EXTERN> -1844.45311 -3743.78920 0.00000 -2534.61359 0.00000 DYNA PRESS> 0.00000 -1994.76886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310800 UPDECI: Nonbond update at step 1310820 UPDECI: Nonbond update at step 1310840 UPDECI: Nonbond update at step 1310860 UPDECI: Nonbond update at step 1310880 DYNA> 1310900 2621.80000 -3787.33472 2048.00579 -5835.34052 300.16118 DYNA PROP> 21.75649 -3767.13153 2109.50726 20.20319 1727.57700 DYNA INTERN> 675.83655 944.56951 0.00000 369.99989 321.88162 DYNA EXTERN> -1885.75523 -3728.18614 0.00000 -2533.68671 0.00000 DYNA PRESS> 0.00000 -1151.71800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1310900 UPDECI: Nonbond update at step 1310920 UPDECI: Nonbond update at step 1310940 UPDECI: Nonbond update at step 1310960 UPDECI: Nonbond update at step 1310980 DYNA> 1311000 2622.00000 -3787.15677 2019.89140 -5807.04817 296.04065 DYNA PROP> 21.94948 -3765.97240 2080.49585 21.18437 880.64576 DYNA INTERN> 703.84075 947.95051 0.00000 363.57378 318.32192 DYNA EXTERN> -1839.95155 -3773.25671 0.00000 -2527.52688 0.00000 DYNA PRESS> 0.00000 -587.09717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2622.00000 -3787.02028 2048.28824 -5835.30852 300.20257 AVER PROP> 21.81782 -3766.57590 2109.62009 20.44438 2074.07977 AVER INTERN> 689.06923 932.98403 0.00000 371.58752 304.66637 AVER EXTERN> -1871.05704 -3729.72104 0.00000 -2532.83759 0.00000 AVER PRESS> 0.00000 -1382.71984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2622.00000 1.17451 24.38397 25.08500 3.57378 FLUC PROP> 0.21683 0.51622 23.72363 1.15785 850.60278 FLUC INTERN> 17.06920 18.70205 0.00000 13.09818 12.64064 FLUC EXTERN> 19.42725 21.36668 0.00000 9.69466 0.00000 FLUC PRESS> 0.00000 567.06852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.78063814E-04 -9.78063814E-04 E AT STEP 0 : -3766.0864 -3766.0864 CORR. COEFFICIENT : -0.54694464 -0.54694464 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1311000 2622.00000 -3787.15677 2019.89140 -5807.04817 296.04065 DYNA PROP> 21.94948 -3761.66570 2080.49585 25.49107 880.64576 DYNA INTERN> 703.84075 947.95051 0.00000 363.57378 318.32192 DYNA EXTERN> -1839.95155 -3773.25671 0.00000 -2527.52688 0.00000 DYNA PRESS> 0.00000 -587.09717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311000 UPDECI: Nonbond update at step 1311020 UPDECI: Nonbond update at step 1311040 UPDECI: Nonbond update at step 1311060 UPDECI: Nonbond update at step 1311080 DYNA> 1311100 2622.20000 -3786.23706 2027.25377 -5813.49083 297.11970 DYNA PROP> 21.98387 -3766.92044 2088.93943 19.31662 3477.91991 DYNA INTERN> 726.07913 901.20392 0.00000 375.03351 310.44290 DYNA EXTERN> -1854.61620 -3732.10425 0.00000 -2539.52986 0.00000 DYNA PRESS> 0.00000 -2318.61328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311100 UPDECI: Nonbond update at step 1311120 UPDECI: Nonbond update at step 1311140 UPDECI: Nonbond update at step 1311160 UPDECI: Nonbond update at step 1311180 DYNA> 1311200 2622.40000 -3787.18781 2070.96371 -5858.15152 303.52595 DYNA PROP> 21.52019 -3766.15498 2131.15522 21.03284 1973.50830 DYNA INTERN> 664.88801 928.47562 0.00000 349.47282 331.72196 DYNA EXTERN> -1870.82278 -3732.13481 0.00000 -2529.75234 0.00000 DYNA PRESS> 0.00000 -1315.67220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1311200 2622.40000 -3787.18781 2070.96371 -5858.15152 303.52595 DYNA PROP> 21.52019 -3770.05655 2131.15522 17.13126 1973.50830 DYNA INTERN> 664.88801 928.47562 0.00000 349.47282 331.72196 DYNA EXTERN> -1870.82278 -3732.13481 0.00000 -2529.75234 0.00000 DYNA PRESS> 0.00000 -1315.67220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311200 UPDECI: Nonbond update at step 1311220 UPDECI: Nonbond update at step 1311240 UPDECI: Nonbond update at step 1311260 UPDECI: Nonbond update at step 1311280 DYNA> 1311300 2622.60000 -3784.38184 2032.98250 -5817.36434 297.95932 DYNA PROP> 22.13713 -3766.67559 2096.19026 17.70625 2369.38011 DYNA INTERN> 699.04139 935.92531 0.00000 354.80344 304.81653 DYNA EXTERN> -1836.18776 -3740.56080 0.00000 -2535.20245 0.00000 DYNA PRESS> 0.00000 -1579.58674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311300 UPDECI: Nonbond update at step 1311320 UPDECI: Nonbond update at step 1311340 UPDECI: Nonbond update at step 1311360 UPDECI: Nonbond update at step 1311380 DYNA> 1311400 2622.80000 -3786.25184 2033.37607 -5819.62791 298.01700 DYNA PROP> 21.94679 -3767.13919 2095.54454 19.11265 1408.64975 DYNA INTERN> 671.45518 973.33556 0.00000 349.52691 306.49967 DYNA EXTERN> -1833.62984 -3750.18177 0.00000 -2536.63362 0.00000 DYNA PRESS> 0.00000 -939.09983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1311400 2622.80000 -3786.25184 2033.37607 -5819.62791 298.01700 DYNA PROP> 21.94679 -3762.80270 2095.54454 23.44913 1408.64975 DYNA INTERN> 671.45518 973.33556 0.00000 349.52691 306.49967 DYNA EXTERN> -1833.62984 -3750.18177 0.00000 -2536.63362 0.00000 DYNA PRESS> 0.00000 -939.09983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311400 UPDECI: Nonbond update at step 1311420 UPDECI: Nonbond update at step 1311440 UPDECI: Nonbond update at step 1311460 UPDECI: Nonbond update at step 1311480 DYNA> 1311500 2623.00000 -3787.04589 2048.83353 -5835.87943 300.28249 DYNA PROP> 21.92905 -3767.61155 2110.56638 19.43434 2505.40465 DYNA INTERN> 686.70555 930.00860 0.00000 332.24507 323.91888 DYNA EXTERN> -1842.73565 -3723.64744 0.00000 -2542.37443 0.00000 DYNA PRESS> 0.00000 -1670.26977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311500 UPDECI: Nonbond update at step 1311520 UPDECI: Nonbond update at step 1311540 UPDECI: Nonbond update at step 1311560 UPDECI: Nonbond update at step 1311580 DYNA> 1311600 2623.20000 -3785.06113 2023.38768 -5808.44881 296.55308 DYNA PROP> 21.87981 -3766.39020 2085.33985 18.67093 1680.96473 DYNA INTERN> 674.00125 960.20256 0.00000 361.25120 316.27148 DYNA EXTERN> -1849.33780 -3730.33735 0.00000 -2540.50014 0.00000 DYNA PRESS> 0.00000 -1120.64315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1311600 2623.20000 -3785.06113 2023.38768 -5808.44881 296.55308 DYNA PROP> 21.87981 -3765.43470 2085.33985 19.62642 1680.96473 DYNA INTERN> 674.00125 960.20256 0.00000 361.25120 316.27148 DYNA EXTERN> -1849.33780 -3730.33735 0.00000 -2540.50014 0.00000 DYNA PRESS> 0.00000 -1120.64315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311600 UPDECI: Nonbond update at step 1311620 UPDECI: Nonbond update at step 1311640 UPDECI: Nonbond update at step 1311660 UPDECI: Nonbond update at step 1311680 DYNA> 1311700 2623.40000 -3786.34479 2061.57678 -5847.92157 302.15017 DYNA PROP> 21.35831 -3765.54267 2121.70627 20.80213 2016.02996 DYNA INTERN> 658.57822 930.17495 0.00000 385.34057 324.97656 DYNA EXTERN> -1848.80741 -3761.52417 0.00000 -2536.66028 0.00000 DYNA PRESS> 0.00000 -1344.01997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311700 UPDECI: Nonbond update at step 1311720 UPDECI: Nonbond update at step 1311740 UPDECI: Nonbond update at step 1311760 UPDECI: Nonbond update at step 1311780 DYNA> 1311800 2623.60000 -3783.61077 2000.73017 -5784.34094 293.23233 DYNA PROP> 22.07996 -3766.05138 2063.75908 17.55939 1263.38688 DYNA INTERN> 700.00995 952.78743 0.00000 349.78211 312.21336 DYNA EXTERN> -1842.86133 -3713.50660 0.00000 -2542.76585 0.00000 DYNA PRESS> 0.00000 -842.25792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1311800 2623.60000 -3783.61077 2000.73017 -5784.34094 293.23233 DYNA PROP> 22.07996 -3757.95218 2063.75908 25.65859 1263.38688 DYNA INTERN> 700.00995 952.78743 0.00000 349.78211 312.21336 DYNA EXTERN> -1842.86133 -3713.50660 0.00000 -2542.76585 0.00000 DYNA PRESS> 0.00000 -842.25792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311800 UPDECI: Nonbond update at step 1311820 UPDECI: Nonbond update at step 1311840 UPDECI: Nonbond update at step 1311860 UPDECI: Nonbond update at step 1311880 DYNA> 1311900 2623.80000 -3786.32011 2050.37218 -5836.69229 300.50800 DYNA PROP> 21.78429 -3766.36618 2110.88323 19.95393 2386.01354 DYNA INTERN> 686.82204 942.30853 0.00000 357.77604 314.55858 DYNA EXTERN> -1854.86735 -3741.41123 0.00000 -2541.87889 0.00000 DYNA PRESS> 0.00000 -1590.67569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1311900 UPDECI: Nonbond update at step 1311920 UPDECI: Nonbond update at step 1311940 UPDECI: Nonbond update at step 1311960 UPDECI: Nonbond update at step 1311980 DYNA> 1312000 2624.00000 -3786.35847 2038.21198 -5824.57045 298.72577 DYNA PROP> 21.74834 -3766.09570 2098.63954 20.26277 1518.17343 DYNA INTERN> 686.15105 953.28697 0.00000 367.33238 314.04458 DYNA EXTERN> -1857.65974 -3747.32436 0.00000 -2540.40132 0.00000 DYNA PRESS> 0.00000 -1012.11562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2624.00000 -3786.72601 2046.33143 -5833.05744 299.91578 AVER PROP> 21.71079 -3766.47381 2107.09417 20.25220 2177.97729 AVER INTERN> 683.62655 936.90098 0.00000 364.56091 311.54715 AVER EXTERN> -1856.00896 -3734.42414 0.00000 -2539.25993 0.00000 AVER PRESS> 0.00000 -1451.98486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2624.00000 1.28919 24.09416 24.77348 3.53130 FLUC PROP> 0.20760 0.63466 23.39236 1.20288 723.08217 FLUC INTERN> 18.10462 19.98502 0.00000 12.27229 12.30845 FLUC EXTERN> 18.53901 18.45535 0.00000 5.05385 0.00000 FLUC PRESS> 0.00000 482.05478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.12903310E-04 9.12903310E-04 E AT STEP 0 : -3766.9307 -3766.9307 CORR. COEFFICIENT : 0.41523488 0.41523488 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1312000 2624.00000 -3786.35847 2038.21198 -5824.57045 298.72577 DYNA PROP> 21.74834 -3766.45452 2098.63954 19.90395 1518.17343 DYNA INTERN> 686.15105 953.28697 0.00000 367.33238 314.04458 DYNA EXTERN> -1857.65974 -3747.32436 0.00000 -2540.40132 0.00000 DYNA PRESS> 0.00000 -1012.11562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312000 UPDECI: Nonbond update at step 1312020 UPDECI: Nonbond update at step 1312040 UPDECI: Nonbond update at step 1312060 UPDECI: Nonbond update at step 1312080 DYNA> 1312100 2624.20000 -3784.27493 2060.93616 -5845.21109 302.05628 DYNA PROP> 21.89161 -3764.92993 2122.10748 19.34500 2857.11145 DYNA INTERN> 701.09401 947.11076 0.00000 340.40501 293.77818 DYNA EXTERN> -1864.98085 -3743.06158 0.00000 -2519.55661 0.00000 DYNA PRESS> 0.00000 -1904.74097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312100 UPDECI: Nonbond update at step 1312120 UPDECI: Nonbond update at step 1312140 UPDECI: Nonbond update at step 1312160 UPDECI: Nonbond update at step 1312180 DYNA> 1312200 2624.40000 -3785.01732 2038.36285 -5823.38017 298.74788 DYNA PROP> 21.57082 -3765.23636 2098.66572 19.78096 1480.83238 DYNA INTERN> 670.12231 942.82032 0.00000 395.20467 303.13403 DYNA EXTERN> -1860.59488 -3762.47712 0.00000 -2511.58950 0.00000 DYNA PRESS> 0.00000 -987.22159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1312200 2624.40000 -3785.01732 2038.36285 -5823.38017 298.74788 DYNA PROP> 21.57082 -3763.40366 2098.66572 21.61366 1480.83238 DYNA INTERN> 670.12231 942.82032 0.00000 395.20467 303.13403 DYNA EXTERN> -1860.59488 -3762.47712 0.00000 -2511.58950 0.00000 DYNA PRESS> 0.00000 -987.22159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312200 UPDECI: Nonbond update at step 1312220 UPDECI: Nonbond update at step 1312240 UPDECI: Nonbond update at step 1312260 UPDECI: Nonbond update at step 1312280 DYNA> 1312300 2624.60000 -3784.80370 2084.10433 -5868.90802 305.45187 DYNA PROP> 21.34870 -3764.35952 2142.77699 20.44417 1415.51283 DYNA INTERN> 655.12605 950.01946 0.00000 349.60320 310.88303 DYNA EXTERN> -1896.50745 -3745.42517 0.00000 -2492.60715 0.00000 DYNA PRESS> 0.00000 -943.67522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312300 UPDECI: Nonbond update at step 1312320 UPDECI: Nonbond update at step 1312340 UPDECI: Nonbond update at step 1312360 UPDECI: Nonbond update at step 1312380 DYNA> 1312400 2624.80000 -3784.14982 2083.27828 -5867.42810 305.33080 DYNA PROP> 21.28084 -3763.90080 2142.54127 20.24902 884.43072 DYNA INTERN> 657.76605 944.07376 0.00000 365.51750 311.64764 DYNA EXTERN> -1867.77192 -3769.41437 0.00000 -2509.24676 0.00000 DYNA PRESS> 0.00000 -589.62048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1312400 2624.80000 -3784.14982 2083.27828 -5867.42810 305.33080 DYNA PROP> 21.28084 -3771.91568 2142.54127 12.23414 884.43072 DYNA INTERN> 657.76605 944.07376 0.00000 365.51750 311.64764 DYNA EXTERN> -1867.77192 -3769.41437 0.00000 -2509.24676 0.00000 DYNA PRESS> 0.00000 -589.62048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312400 UPDECI: Nonbond update at step 1312420 UPDECI: Nonbond update at step 1312440 UPDECI: Nonbond update at step 1312460 UPDECI: Nonbond update at step 1312480 DYNA> 1312500 2625.00000 -3784.29015 2063.64444 -5847.93459 302.45322 DYNA PROP> 21.38576 -3763.23199 2121.97630 21.05816 2162.99520 DYNA INTERN> 675.88075 928.45616 0.00000 371.42464 298.62720 DYNA EXTERN> -1823.76575 -3778.59538 0.00000 -2519.96221 0.00000 DYNA PRESS> 0.00000 -1441.99680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312500 UPDECI: Nonbond update at step 1312520 UPDECI: Nonbond update at step 1312540 UPDECI: Nonbond update at step 1312560 UPDECI: Nonbond update at step 1312580 DYNA> 1312600 2625.20000 -3784.68667 2042.08461 -5826.77127 299.29335 DYNA PROP> 21.29615 -3763.26808 2100.47606 21.41858 1962.15000 DYNA INTERN> 692.75301 942.23259 0.00000 361.99627 302.13817 DYNA EXTERN> -1854.41373 -3734.24033 0.00000 -2537.23725 0.00000 DYNA PRESS> 0.00000 -1308.10000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1312600 2625.20000 -3784.68667 2042.08461 -5826.77127 299.29335 DYNA PROP> 21.29615 -3769.33552 2100.47606 15.35115 1962.15000 DYNA INTERN> 692.75301 942.23259 0.00000 361.99627 302.13817 DYNA EXTERN> -1854.41373 -3734.24033 0.00000 -2537.23725 0.00000 DYNA PRESS> 0.00000 -1308.10000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312600 UPDECI: Nonbond update at step 1312620 UPDECI: Nonbond update at step 1312640 UPDECI: Nonbond update at step 1312660 UPDECI: Nonbond update at step 1312680 DYNA> 1312700 2625.40000 -3782.25938 2046.01926 -5828.27864 299.87002 DYNA PROP> 21.76166 -3763.66648 2106.76708 18.59290 2503.15625 DYNA INTERN> 694.70212 917.50349 0.00000 366.11494 303.45539 DYNA EXTERN> -1877.85260 -3686.71218 0.00000 -2545.48980 0.00000 DYNA PRESS> 0.00000 -1668.77083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312700 UPDECI: Nonbond update at step 1312720 UPDECI: Nonbond update at step 1312740 UPDECI: Nonbond update at step 1312760 UPDECI: Nonbond update at step 1312780 DYNA> 1312800 2625.60000 -3784.19157 2044.44040 -5828.63197 299.63862 DYNA PROP> 21.20241 -3764.04795 2103.44359 20.14362 2798.68674 DYNA INTERN> 641.85429 955.42033 0.00000 378.03995 324.06828 DYNA EXTERN> -1870.27861 -3710.48932 0.00000 -2547.24689 0.00000 DYNA PRESS> 0.00000 -1865.79116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1312800 2625.60000 -3784.19157 2044.44040 -5828.63197 299.63862 DYNA PROP> 21.20241 -3764.97215 2103.44359 19.21942 2798.68674 DYNA INTERN> 641.85429 955.42033 0.00000 378.03995 324.06828 DYNA EXTERN> -1870.27861 -3710.48932 0.00000 -2547.24689 0.00000 DYNA PRESS> 0.00000 -1865.79116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312800 UPDECI: Nonbond update at step 1312820 UPDECI: Nonbond update at step 1312840 UPDECI: Nonbond update at step 1312860 UPDECI: Nonbond update at step 1312880 DYNA> 1312900 2625.80000 -3784.04826 2015.53301 -5799.58127 295.40188 DYNA PROP> 21.52521 -3763.95694 2075.11808 20.09132 3469.50817 DYNA INTERN> 690.65262 913.55677 0.00000 372.84619 319.53604 DYNA EXTERN> -1851.23096 -3698.43108 0.00000 -2546.51085 0.00000 DYNA PRESS> 0.00000 -2313.00545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1312900 UPDECI: Nonbond update at step 1312920 UPDECI: Nonbond update at step 1312940 UPDECI: Nonbond update at step 1312960 UPDECI: Nonbond update at step 1312980 DYNA> 1313000 2626.00000 -3786.98212 2062.97641 -5849.95854 302.35531 DYNA PROP> 21.11534 -3763.91966 2119.51269 23.06246 148.43125 DYNA INTERN> 672.15483 914.63331 0.00000 383.31155 296.33288 DYNA EXTERN> -1832.00333 -3759.37292 0.00000 -2525.01485 0.00000 DYNA PRESS> 0.00000 -98.95417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2626.00000 -3784.02774 2048.09173 -5832.11947 300.17377 AVER PROP> 21.51930 -3764.11383 2107.83712 19.91391 2074.08473 AVER INTERN> 675.03230 936.81634 0.00000 368.05049 307.59750 AVER EXTERN> -1863.29229 -3729.16353 0.00000 -2527.16029 0.00000 AVER PRESS> 0.00000 -1382.72316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2626.00000 1.35530 26.09651 26.72758 3.82477 FLUC PROP> 0.21778 0.75777 25.49761 1.15355 783.91292 FLUC INTERN> 18.09399 19.93289 0.00000 11.56075 11.51613 FLUC EXTERN> 19.09115 27.15383 0.00000 17.13027 0.00000 FLUC PRESS> 0.00000 522.60861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.75056414E-03 1.75056414E-03 E AT STEP 0 : -3764.9900 -3764.9900 CORR. COEFFICIENT : 0.66688686 0.66688686 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1313000 2626.00000 -3786.98212 2062.97641 -5849.95854 302.35531 DYNA PROP> 21.11534 -3776.56230 2119.51269 10.41983 148.43125 DYNA INTERN> 672.15483 914.63331 0.00000 383.31155 296.33288 DYNA EXTERN> -1832.00333 -3759.37292 0.00000 -2525.01485 0.00000 DYNA PRESS> 0.00000 -98.95417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313000 UPDECI: Nonbond update at step 1313020 UPDECI: Nonbond update at step 1313040 UPDECI: Nonbond update at step 1313060 UPDECI: Nonbond update at step 1313080 DYNA> 1313100 2626.20000 -3781.42623 2036.65046 -5818.07670 298.49691 DYNA PROP> 21.90589 -3764.06967 2098.28283 17.35657 1937.77390 DYNA INTERN> 694.46407 909.89960 0.00000 353.19552 302.21964 DYNA EXTERN> -1846.90362 -3698.63873 0.00000 -2532.31318 0.00000 DYNA PRESS> 0.00000 -1291.84927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313100 UPDECI: Nonbond update at step 1313120 UPDECI: Nonbond update at step 1313140 UPDECI: Nonbond update at step 1313160 UPDECI: Nonbond update at step 1313180 DYNA> 1313200 2626.40000 -3784.01767 2070.05546 -5854.07313 303.39283 DYNA PROP> 21.36171 -3762.89416 2127.99799 21.12351 809.87355 DYNA INTERN> 654.27708 936.34880 0.00000 352.24523 311.18857 DYNA EXTERN> -1830.46042 -3742.76009 0.00000 -2534.91231 0.00000 DYNA PRESS> 0.00000 -539.91570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1313200 2626.40000 -3784.01767 2070.05546 -5854.07313 303.39283 DYNA PROP> 21.36171 -3764.90244 2127.99799 19.11523 809.87355 DYNA INTERN> 654.27708 936.34880 0.00000 352.24523 311.18857 DYNA EXTERN> -1830.46042 -3742.76009 0.00000 -2534.91231 0.00000 DYNA PRESS> 0.00000 -539.91570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313200 UPDECI: Nonbond update at step 1313220 UPDECI: Nonbond update at step 1313240 UPDECI: Nonbond update at step 1313260 UPDECI: Nonbond update at step 1313280 DYNA> 1313300 2626.60000 -3783.31506 2028.57549 -5811.89055 297.31342 DYNA PROP> 21.49039 -3762.85165 2087.38894 20.46342 1220.56901 DYNA INTERN> 669.93398 948.44223 0.00000 361.70596 291.05814 DYNA EXTERN> -1859.42601 -3682.91352 0.00000 -2540.69133 0.00000 DYNA PRESS> 0.00000 -813.71267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313300 UPDECI: Nonbond update at step 1313320 UPDECI: Nonbond update at step 1313340 UPDECI: Nonbond update at step 1313360 UPDECI: Nonbond update at step 1313380 DYNA> 1313400 2626.80000 -3781.44574 2014.47605 -5795.92179 295.24697 DYNA PROP> 21.80963 -3763.03031 2075.35330 18.41543 1354.74323 DYNA INTERN> 699.31253 945.30734 0.00000 373.79684 301.29564 DYNA EXTERN> -1848.27688 -3723.11831 0.00000 -2544.23895 0.00000 DYNA PRESS> 0.00000 -903.16215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1313400 2626.80000 -3781.44574 2014.47605 -5795.92179 295.24697 DYNA PROP> 21.80963 -3757.70586 2075.35330 23.73988 1354.74323 DYNA INTERN> 699.31253 945.30734 0.00000 373.79684 301.29564 DYNA EXTERN> -1848.27688 -3723.11831 0.00000 -2544.23895 0.00000 DYNA PRESS> 0.00000 -903.16215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313400 UPDECI: Nonbond update at step 1313420 UPDECI: Nonbond update at step 1313440 UPDECI: Nonbond update at step 1313460 UPDECI: Nonbond update at step 1313480 DYNA> 1313500 2627.00000 -3784.31250 2055.18476 -5839.49726 301.21334 DYNA PROP> 21.26874 -3763.08505 2113.72200 21.22746 2589.87504 DYNA INTERN> 686.42800 931.01001 0.00000 367.14539 291.98131 DYNA EXTERN> -1847.42528 -3727.94553 0.00000 -2540.69117 0.00000 DYNA PRESS> 0.00000 -1726.58336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313500 UPDECI: Nonbond update at step 1313520 UPDECI: Nonbond update at step 1313540 UPDECI: Nonbond update at step 1313560 UPDECI: Nonbond update at step 1313580 DYNA> 1313600 2627.20000 -3783.26139 2045.33850 -5828.59989 299.77025 DYNA PROP> 21.56268 -3763.77655 2105.25000 19.48484 3121.88296 DYNA INTERN> 666.77025 940.66886 0.00000 375.48391 321.99152 DYNA EXTERN> -1843.20436 -3745.37247 0.00000 -2544.93761 0.00000 DYNA PRESS> 0.00000 -2081.25531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1313600 2627.20000 -3783.26139 2045.33850 -5828.59989 299.77025 DYNA PROP> 21.56268 -3763.92900 2105.25000 19.33239 3121.88296 DYNA INTERN> 666.77025 940.66886 0.00000 375.48391 321.99152 DYNA EXTERN> -1843.20436 -3745.37247 0.00000 -2544.93761 0.00000 DYNA PRESS> 0.00000 -2081.25531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313600 UPDECI: Nonbond update at step 1313620 UPDECI: Nonbond update at step 1313640 UPDECI: Nonbond update at step 1313660 UPDECI: Nonbond update at step 1313680 DYNA> 1313700 2627.40000 -3785.47877 2059.48217 -5844.96094 301.84318 DYNA PROP> 21.41139 -3764.34051 2118.04923 21.13826 2320.40770 DYNA INTERN> 666.29426 898.63374 0.00000 370.85361 318.61400 DYNA EXTERN> -1866.92622 -3684.44931 0.00000 -2547.98101 0.00000 DYNA PRESS> 0.00000 -1546.93847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313700 UPDECI: Nonbond update at step 1313720 UPDECI: Nonbond update at step 1313740 UPDECI: Nonbond update at step 1313760 UPDECI: Nonbond update at step 1313780 DYNA> 1313800 2627.60000 -3783.03036 2053.03998 -5836.07034 300.89900 DYNA PROP> 21.75755 -3763.71789 2113.45825 19.31246 3515.18921 DYNA INTERN> 704.92283 908.42487 0.00000 356.29854 306.23008 DYNA EXTERN> -1835.62056 -3740.55541 0.00000 -2535.77069 0.00000 DYNA PRESS> 0.00000 -2343.45947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1313800 2627.60000 -3783.03036 2053.03998 -5836.07034 300.89900 DYNA PROP> 21.75755 -3761.56973 2113.45825 21.46062 3515.18921 DYNA INTERN> 704.92283 908.42487 0.00000 356.29854 306.23008 DYNA EXTERN> -1835.62056 -3740.55541 0.00000 -2535.77069 0.00000 DYNA PRESS> 0.00000 -2343.45947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313800 UPDECI: Nonbond update at step 1313820 UPDECI: Nonbond update at step 1313840 UPDECI: Nonbond update at step 1313860 UPDECI: Nonbond update at step 1313880 DYNA> 1313900 2627.80000 -3784.61093 2043.38517 -5827.99610 299.48396 DYNA PROP> 21.32546 -3763.22260 2101.47253 21.38833 2413.27544 DYNA INTERN> 665.74977 956.85154 0.00000 373.20192 282.06304 DYNA EXTERN> -1858.45917 -3713.60748 0.00000 -2533.79573 0.00000 DYNA PRESS> 0.00000 -1608.85029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1313900 UPDECI: Nonbond update at step 1313920 UPDECI: Nonbond update at step 1313940 UPDECI: Nonbond update at step 1313960 UPDECI: Nonbond update at step 1313980 DYNA> 1314000 2628.00000 -3784.59587 2070.41817 -5855.01404 303.44599 DYNA PROP> 21.44315 -3763.16988 2128.61277 21.42599 2285.62861 DYNA INTERN> 668.45505 921.54978 0.00000 367.20517 302.14404 DYNA EXTERN> -1871.64785 -3703.97218 0.00000 -2538.74806 0.00000 DYNA PRESS> 0.00000 -1523.75241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2628.00000 -3783.34797 2043.73386 -5827.08183 299.53507 AVER PROP> 21.51256 -3763.48715 2103.30558 19.86081 2097.49074 AVER INTERN> 676.72124 932.09024 0.00000 366.59640 305.91699 AVER EXTERN> -1851.91054 -3717.92299 0.00000 -2538.57317 0.00000 AVER PRESS> 0.00000 -1398.32716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2628.00000 1.24225 25.54465 26.16504 3.74389 FLUC PROP> 0.23530 0.48023 24.85306 1.25488 758.86043 FLUC INTERN> 18.07707 19.89345 0.00000 11.13335 11.55969 FLUC EXTERN> 19.36332 22.43643 0.00000 5.92939 0.00000 FLUC PRESS> 0.00000 505.90695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.57334176E-04 -2.57334176E-04 E AT STEP 0 : -3763.3584 -3763.3584 CORR. COEFFICIENT : -0.15468850 -0.15468850 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1314000 2628.00000 -3784.59587 2070.41817 -5855.01404 303.44599 DYNA PROP> 21.44315 -3758.86072 2128.61277 25.73515 2285.62861 DYNA INTERN> 668.45505 921.54978 0.00000 367.20517 302.14404 DYNA EXTERN> -1871.64785 -3703.97218 0.00000 -2538.74806 0.00000 DYNA PRESS> 0.00000 -1523.75241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314000 UPDECI: Nonbond update at step 1314020 UPDECI: Nonbond update at step 1314040 UPDECI: Nonbond update at step 1314060 UPDECI: Nonbond update at step 1314080 DYNA> 1314100 2628.20000 -3782.00899 2001.94833 -5783.95733 293.41087 DYNA PROP> 21.44336 -3762.49221 2061.27358 19.51678 980.94426 DYNA INTERN> 672.24005 947.91096 0.00000 366.82995 313.29729 DYNA EXTERN> -1835.88167 -3719.56108 0.00000 -2528.79283 0.00000 DYNA PRESS> 0.00000 -653.96284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314100 UPDECI: Nonbond update at step 1314120 UPDECI: Nonbond update at step 1314140 UPDECI: Nonbond update at step 1314160 UPDECI: Nonbond update at step 1314180 DYNA> 1314200 2628.40000 -3781.90572 2051.67847 -5833.58419 300.69945 DYNA PROP> 21.37428 -3763.16162 2111.29699 18.74410 2419.20565 DYNA INTERN> 640.48227 955.13928 0.00000 348.92811 324.13222 DYNA EXTERN> -1845.40990 -3721.03989 0.00000 -2535.81629 0.00000 DYNA PRESS> 0.00000 -1612.80377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1314200 2628.40000 -3781.90572 2051.67847 -5833.58419 300.69945 DYNA PROP> 21.37428 -3754.96160 2111.29699 26.94412 2419.20565 DYNA INTERN> 640.48227 955.13928 0.00000 348.92811 324.13222 DYNA EXTERN> -1845.40990 -3721.03989 0.00000 -2535.81629 0.00000 DYNA PRESS> 0.00000 -1612.80377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314200 UPDECI: Nonbond update at step 1314220 UPDECI: Nonbond update at step 1314240 UPDECI: Nonbond update at step 1314260 UPDECI: Nonbond update at step 1314280 DYNA> 1314300 2628.60000 -3783.53763 2058.21370 -5841.75133 301.65727 DYNA PROP> 21.25507 -3763.09347 2116.71116 20.44417 2713.69658 DYNA INTERN> 686.03598 924.92592 0.00000 372.11576 279.32780 DYNA EXTERN> -1847.84059 -3718.82035 0.00000 -2537.49585 0.00000 DYNA PRESS> 0.00000 -1809.13105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314300 UPDECI: Nonbond update at step 1314320 UPDECI: Nonbond update at step 1314340 UPDECI: Nonbond update at step 1314360 UPDECI: Nonbond update at step 1314380 DYNA> 1314400 2628.80000 -3783.38280 2054.77826 -5838.16107 301.15377 DYNA PROP> 21.11452 -3763.44417 2113.57133 19.93863 2283.26737 DYNA INTERN> 652.40815 958.42361 0.00000 355.08403 301.46071 DYNA EXTERN> -1856.13738 -3699.81019 0.00000 -2549.59000 0.00000 DYNA PRESS> 0.00000 -1522.17824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1314400 2628.80000 -3783.38280 2054.77826 -5838.16107 301.15377 DYNA PROP> 21.11452 -3761.67680 2113.57133 21.70601 2283.26737 DYNA INTERN> 652.40815 958.42361 0.00000 355.08403 301.46071 DYNA EXTERN> -1856.13738 -3699.81019 0.00000 -2549.59000 0.00000 DYNA PRESS> 0.00000 -1522.17824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314400 UPDECI: Nonbond update at step 1314420 UPDECI: Nonbond update at step 1314440 UPDECI: Nonbond update at step 1314460 UPDECI: Nonbond update at step 1314480 DYNA> 1314500 2629.00000 -3785.32813 2061.68713 -5847.01526 302.16635 DYNA PROP> 20.83841 -3762.95446 2118.17520 22.37367 3349.79595 DYNA INTERN> 661.37489 941.74908 0.00000 372.89257 293.64797 DYNA EXTERN> -1895.91468 -3666.70932 0.00000 -2554.05575 0.00000 DYNA PRESS> 0.00000 -2233.19730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314500 UPDECI: Nonbond update at step 1314520 UPDECI: Nonbond update at step 1314540 UPDECI: Nonbond update at step 1314560 UPDECI: Nonbond update at step 1314580 DYNA> 1314600 2629.20000 -3781.91222 2025.34439 -5807.25661 296.83986 DYNA PROP> 21.16634 -3762.29489 2083.63941 19.61733 1199.08104 DYNA INTERN> 657.87357 948.70191 0.00000 381.47942 296.15087 DYNA EXTERN> -1852.15772 -3709.52954 0.00000 -2529.77514 0.00000 DYNA PRESS> 0.00000 -799.38736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1314600 2629.20000 -3781.91222 2025.34439 -5807.25661 296.83986 DYNA PROP> 21.16634 -3759.77983 2083.63941 22.13239 1199.08104 DYNA INTERN> 657.87357 948.70191 0.00000 381.47942 296.15087 DYNA EXTERN> -1852.15772 -3709.52954 0.00000 -2529.77514 0.00000 DYNA PRESS> 0.00000 -799.38736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314600 UPDECI: Nonbond update at step 1314620 UPDECI: Nonbond update at step 1314640 UPDECI: Nonbond update at step 1314660 UPDECI: Nonbond update at step 1314680 DYNA> 1314700 2629.40000 -3781.78739 2008.81014 -5790.59753 294.41656 DYNA PROP> 20.99271 -3761.56584 2066.68791 20.22155 1023.53210 DYNA INTERN> 651.99525 959.97973 0.00000 376.18467 299.92912 DYNA EXTERN> -1872.99940 -3680.03220 0.00000 -2525.65471 0.00000 DYNA PRESS> 0.00000 -682.35473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314700 UPDECI: Nonbond update at step 1314720 UPDECI: Nonbond update at step 1314740 UPDECI: Nonbond update at step 1314760 UPDECI: Nonbond update at step 1314780 DYNA> 1314800 2629.60000 -3780.97332 2067.33420 -5848.30752 302.99400 DYNA PROP> 21.24212 -3761.17701 2125.41885 19.79630 2074.93703 DYNA INTERN> 651.11902 927.74933 0.00000 372.05692 299.61721 DYNA EXTERN> -1870.75955 -3687.71108 0.00000 -2540.37937 0.00000 DYNA PRESS> 0.00000 -1383.29135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1314800 2629.60000 -3780.97332 2067.33420 -5848.30752 302.99400 DYNA PROP> 21.24212 -3757.34123 2125.41885 23.63208 2074.93703 DYNA INTERN> 651.11902 927.74933 0.00000 372.05692 299.61721 DYNA EXTERN> -1870.75955 -3687.71108 0.00000 -2540.37937 0.00000 DYNA PRESS> 0.00000 -1383.29135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314800 UPDECI: Nonbond update at step 1314820 UPDECI: Nonbond update at step 1314840 UPDECI: Nonbond update at step 1314860 UPDECI: Nonbond update at step 1314880 DYNA> 1314900 2629.80000 -3780.60196 2028.12938 -5808.73134 297.24804 DYNA PROP> 21.14504 -3761.28551 2086.55382 19.31644 1029.76859 DYNA INTERN> 659.54591 935.27260 0.00000 398.86946 294.68655 DYNA EXTERN> -1848.18857 -3729.79224 0.00000 -2519.12505 0.00000 DYNA PRESS> 0.00000 -686.51239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1314900 UPDECI: Nonbond update at step 1314920 UPDECI: Nonbond update at step 1314940 UPDECI: Nonbond update at step 1314960 UPDECI: Nonbond update at step 1314980 DYNA> 1315000 2630.00000 -3780.18482 2071.48948 -5851.67429 303.60301 DYNA PROP> 21.06000 -3761.13128 2129.60721 19.05354 2312.73409 DYNA INTERN> 651.25404 917.73645 0.00000 389.94294 308.81450 DYNA EXTERN> -1857.35780 -3730.40967 0.00000 -2531.65475 0.00000 DYNA PRESS> 0.00000 -1541.82273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2630.00000 -3781.98608 2039.95476 -5821.94085 298.98120 AVER PROP> 21.28268 -3762.42240 2098.65171 19.56368 2081.26976 AVER INTERN> 665.70200 939.85168 0.00000 372.04187 302.32646 AVER EXTERN> -1859.03575 -3706.85038 0.00000 -2535.97673 0.00000 AVER PRESS> 0.00000 -1387.51318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2630.00000 1.55045 26.36973 27.24228 3.86482 FLUC PROP> 0.25528 0.85730 25.59079 1.31906 739.19039 FLUC INTERN> 18.95870 18.19959 0.00000 13.91196 12.90992 FLUC EXTERN> 18.27198 18.55015 0.00000 8.86892 0.00000 FLUC PRESS> 0.00000 492.79360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.52952272E-03 2.52952272E-03 E AT STEP 0 : -3763.6884 -3763.6884 CORR. COEFFICIENT : 0.85175912 0.85175912 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1315000 2630.00000 -3780.18482 2071.48948 -5851.67429 303.60301 DYNA PROP> 21.06000 -3756.04216 2129.60721 24.14266 2312.73409 DYNA INTERN> 651.25404 917.73645 0.00000 389.94294 308.81450 DYNA EXTERN> -1857.35780 -3730.40967 0.00000 -2531.65475 0.00000 DYNA PRESS> 0.00000 -1541.82273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315000 UPDECI: Nonbond update at step 1315020 UPDECI: Nonbond update at step 1315040 UPDECI: Nonbond update at step 1315060 UPDECI: Nonbond update at step 1315080 DYNA> 1315100 2630.20000 -3780.17434 2028.53973 -5808.71408 297.30818 DYNA PROP> 21.30381 -3761.42874 2086.74506 18.74560 2580.37419 DYNA INTERN> 677.89237 923.65613 0.00000 399.95990 304.23147 DYNA EXTERN> -1870.41326 -3703.51089 0.00000 -2540.52979 0.00000 DYNA PRESS> 0.00000 -1720.24946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315100 UPDECI: Nonbond update at step 1315120 UPDECI: Nonbond update at step 1315140 UPDECI: Nonbond update at step 1315160 UPDECI: Nonbond update at step 1315180 DYNA> 1315200 2630.40000 -3779.81330 2052.85983 -5832.67313 300.87260 DYNA PROP> 21.02561 -3761.37485 2111.19722 18.43845 2370.99504 DYNA INTERN> 650.33054 978.93456 0.00000 379.38356 292.60677 DYNA EXTERN> -1880.91985 -3710.16679 0.00000 -2542.84191 0.00000 DYNA PRESS> 0.00000 -1580.66336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1315200 2630.40000 -3779.81330 2052.85983 -5832.67313 300.87260 DYNA PROP> 21.02561 -3754.32793 2111.19722 25.48537 2370.99504 DYNA INTERN> 650.33054 978.93456 0.00000 379.38356 292.60677 DYNA EXTERN> -1880.91985 -3710.16679 0.00000 -2542.84191 0.00000 DYNA PRESS> 0.00000 -1580.66336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315200 UPDECI: Nonbond update at step 1315220 UPDECI: Nonbond update at step 1315240 UPDECI: Nonbond update at step 1315260 UPDECI: Nonbond update at step 1315280 DYNA> 1315300 2630.60000 -3781.93968 2044.85050 -5826.79019 299.69873 DYNA PROP> 20.82407 -3761.70014 2101.31087 20.23955 2179.30962 DYNA INTERN> 632.32357 979.11460 0.00000 376.88941 304.89795 DYNA EXTERN> -1855.09213 -3724.11380 0.00000 -2540.80980 0.00000 DYNA PRESS> 0.00000 -1452.87308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315300 UPDECI: Nonbond update at step 1315320 UPDECI: Nonbond update at step 1315340 UPDECI: Nonbond update at step 1315360 UPDECI: Nonbond update at step 1315380 DYNA> 1315400 2630.80000 -3779.28805 2071.74048 -5851.02852 303.63979 DYNA PROP> 21.20174 -3761.47335 2130.46860 17.81470 2093.58951 DYNA INTERN> 654.51944 938.47476 0.00000 361.48317 301.89106 DYNA EXTERN> -1840.45115 -3727.97930 0.00000 -2538.96650 0.00000 DYNA PRESS> 0.00000 -1395.72634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1315400 2630.80000 -3779.28805 2071.74048 -5851.02852 303.63979 DYNA PROP> 21.20174 -3756.55434 2130.46860 22.73371 2093.58951 DYNA INTERN> 654.51944 938.47476 0.00000 361.48317 301.89106 DYNA EXTERN> -1840.45115 -3727.97930 0.00000 -2538.96650 0.00000 DYNA PRESS> 0.00000 -1395.72634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315400 UPDECI: Nonbond update at step 1315420 UPDECI: Nonbond update at step 1315440 UPDECI: Nonbond update at step 1315460 UPDECI: Nonbond update at step 1315480 DYNA> 1315500 2631.00000 -3781.64167 2010.95444 -5792.59611 294.73083 DYNA PROP> 20.86517 -3761.76241 2067.23889 19.87926 2964.01002 DYNA INTERN> 688.03691 948.90706 0.00000 391.48252 281.13823 DYNA EXTERN> -1864.88892 -3698.71520 0.00000 -2538.55672 0.00000 DYNA PRESS> 0.00000 -1976.00668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315500 UPDECI: Nonbond update at step 1315520 UPDECI: Nonbond update at step 1315540 UPDECI: Nonbond update at step 1315560 UPDECI: Nonbond update at step 1315580 DYNA> 1315600 2631.20000 -3780.86702 2028.02362 -5808.89064 297.23254 DYNA PROP> 21.08482 -3761.71097 2085.29006 19.15605 2498.79838 DYNA INTERN> 657.68773 948.16894 0.00000 369.94079 305.80432 DYNA EXTERN> -1841.42865 -3708.93392 0.00000 -2540.12986 0.00000 DYNA PRESS> 0.00000 -1665.86558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1315600 2631.20000 -3780.86702 2028.02362 -5808.89064 297.23254 DYNA PROP> 21.08482 -3750.84229 2085.29006 30.02473 2498.79838 DYNA INTERN> 657.68773 948.16894 0.00000 369.94079 305.80432 DYNA EXTERN> -1841.42865 -3708.93392 0.00000 -2540.12986 0.00000 DYNA PRESS> 0.00000 -1665.86558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315600 UPDECI: Nonbond update at step 1315620 UPDECI: Nonbond update at step 1315640 UPDECI: Nonbond update at step 1315660 UPDECI: Nonbond update at step 1315680 DYNA> 1315700 2631.40000 -3782.58193 2065.47146 -5848.05339 302.72099 DYNA PROP> 20.90787 -3762.22856 2121.88350 20.35337 1701.94939 DYNA INTERN> 658.36401 901.39246 0.00000 379.85335 304.44411 DYNA EXTERN> -1851.70256 -3682.40977 0.00000 -2557.99500 0.00000 DYNA PRESS> 0.00000 -1134.63292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315700 UPDECI: Nonbond update at step 1315720 UPDECI: Nonbond update at step 1315740 UPDECI: Nonbond update at step 1315760 UPDECI: Nonbond update at step 1315780 DYNA> 1315800 2631.60000 -3779.80087 2009.78910 -5789.58997 294.56004 DYNA PROP> 21.19953 -3761.81409 2067.98524 17.98678 2713.77292 DYNA INTERN> 649.53514 945.29060 0.00000 388.87138 336.12627 DYNA EXTERN> -1861.07115 -3706.65336 0.00000 -2541.68886 0.00000 DYNA PRESS> 0.00000 -1809.18195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1315800 2631.60000 -3779.80087 2009.78910 -5789.58997 294.56004 DYNA PROP> 21.19953 -3756.91282 2067.98524 22.88805 2713.77292 DYNA INTERN> 649.53514 945.29060 0.00000 388.87138 336.12627 DYNA EXTERN> -1861.07115 -3706.65336 0.00000 -2541.68886 0.00000 DYNA PRESS> 0.00000 -1809.18195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315800 UPDECI: Nonbond update at step 1315820 UPDECI: Nonbond update at step 1315840 UPDECI: Nonbond update at step 1315860 UPDECI: Nonbond update at step 1315880 DYNA> 1315900 2631.80000 -3781.51843 2058.79300 -5840.31143 301.74218 DYNA PROP> 20.88396 -3761.89722 2115.72390 19.62121 2587.47438 DYNA INTERN> 652.40988 945.26832 0.00000 391.64784 316.23757 DYNA EXTERN> -1869.23683 -3735.79866 0.00000 -2540.83956 0.00000 DYNA PRESS> 0.00000 -1724.98292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1315900 UPDECI: Nonbond update at step 1315920 UPDECI: Nonbond update at step 1315940 UPDECI: Nonbond update at step 1315960 UPDECI: Nonbond update at step 1315980 DYNA> 1316000 2632.00000 -3782.27401 2071.12583 -5853.39984 303.54971 DYNA PROP> 20.93817 -3761.63022 2127.37632 20.64380 2532.04183 DYNA INTERN> 656.39363 908.23617 0.00000 401.34202 301.13562 DYNA EXTERN> -1845.86127 -3739.88073 0.00000 -2534.76528 0.00000 DYNA PRESS> 0.00000 -1688.02789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2632.00000 -3780.90074 2046.82607 -5827.72681 299.98827 AVER PROP> 21.04130 -3761.75149 2104.27380 19.14925 2102.03544 AVER INTERN> 656.68411 941.85221 0.00000 380.70176 301.55507 AVER EXTERN> -1851.55889 -3716.21566 0.00000 -2540.74541 0.00000 AVER PRESS> 0.00000 -1401.35696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2632.00000 1.20851 26.23488 26.95261 3.84505 FLUC PROP> 0.23344 0.35278 25.58695 1.27872 737.90615 FLUC INTERN> 18.15590 20.77339 0.00000 10.77507 14.27418 FLUC EXTERN> 16.34637 14.42997 0.00000 7.63474 0.00000 FLUC PRESS> 0.00000 491.93743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.61670942E-04 -6.61670942E-04 E AT STEP 0 : -3761.4203 -3761.4203 CORR. COEFFICIENT : -0.54143627 -0.54143627 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1316000 2632.00000 -3782.27401 2071.12583 -5853.39984 303.54971 DYNA PROP> 20.93817 -3762.69616 2127.37632 19.57786 2532.04183 DYNA INTERN> 656.39363 908.23617 0.00000 401.34202 301.13562 DYNA EXTERN> -1845.86127 -3739.88073 0.00000 -2534.76528 0.00000 DYNA PRESS> 0.00000 -1688.02789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316000 UPDECI: Nonbond update at step 1316020 UPDECI: Nonbond update at step 1316040 UPDECI: Nonbond update at step 1316060 UPDECI: Nonbond update at step 1316080 DYNA> 1316100 2632.20000 -3779.56732 2036.74313 -5816.31045 298.51049 DYNA PROP> 21.30782 -3762.01694 2096.14066 17.55037 1253.11963 DYNA INTERN> 667.44309 933.63941 0.00000 384.94744 302.23526 DYNA EXTERN> -1851.72419 -3719.95201 0.00000 -2532.89945 0.00000 DYNA PRESS> 0.00000 -835.41309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316100 UPDECI: Nonbond update at step 1316120 UPDECI: Nonbond update at step 1316140 UPDECI: Nonbond update at step 1316160 UPDECI: Nonbond update at step 1316180 DYNA> 1316200 2632.40000 -3782.57309 2048.37466 -5830.94775 300.21524 DYNA PROP> 20.98766 -3761.87529 2105.43680 20.69781 2390.76498 DYNA INTERN> 646.94123 931.92759 0.00000 388.60134 306.80728 DYNA EXTERN> -1848.77347 -3701.65337 0.00000 -2554.79835 0.00000 DYNA PRESS> 0.00000 -1593.84332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1316200 2632.40000 -3782.57309 2048.37466 -5830.94775 300.21524 DYNA PROP> 20.98766 -3767.59431 2105.43680 14.97879 2390.76498 DYNA INTERN> 646.94123 931.92759 0.00000 388.60134 306.80728 DYNA EXTERN> -1848.77347 -3701.65337 0.00000 -2554.79835 0.00000 DYNA PRESS> 0.00000 -1593.84332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316200 UPDECI: Nonbond update at step 1316220 UPDECI: Nonbond update at step 1316240 UPDECI: Nonbond update at step 1316260 UPDECI: Nonbond update at step 1316280 DYNA> 1316300 2632.60000 -3781.05340 1987.34809 -5768.40148 291.27102 DYNA PROP> 21.32298 -3762.28301 2046.43978 18.77039 3485.67905 DYNA INTERN> 692.14840 948.22634 0.00000 389.46460 305.59858 DYNA EXTERN> -1868.47066 -3672.24554 0.00000 -2563.12320 0.00000 DYNA PRESS> 0.00000 -2323.78603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316300 UPDECI: Nonbond update at step 1316320 UPDECI: Nonbond update at step 1316340 UPDECI: Nonbond update at step 1316360 UPDECI: Nonbond update at step 1316380 DYNA> 1316400 2632.80000 -3781.97167 2034.91305 -5816.88472 298.24227 DYNA PROP> 21.30028 -3761.91120 2093.16497 20.06047 3365.37698 DYNA INTERN> 681.79950 932.77055 0.00000 348.13508 333.94166 DYNA EXTERN> -1868.88107 -3686.21714 0.00000 -2558.43331 0.00000 DYNA PRESS> 0.00000 -2243.58465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1316400 2632.80000 -3781.97167 2034.91305 -5816.88472 298.24227 DYNA PROP> 21.30028 -3759.44587 2093.16497 22.52580 3365.37698 DYNA INTERN> 681.79950 932.77055 0.00000 348.13508 333.94166 DYNA EXTERN> -1868.88107 -3686.21714 0.00000 -2558.43331 0.00000 DYNA PRESS> 0.00000 -2243.58465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316400 UPDECI: Nonbond update at step 1316420 UPDECI: Nonbond update at step 1316440 UPDECI: Nonbond update at step 1316460 UPDECI: Nonbond update at step 1316480 DYNA> 1316500 2633.00000 -3780.74521 2036.78534 -5817.53055 298.51668 DYNA PROP> 21.30614 -3761.81514 2095.35242 18.93007 2583.76985 DYNA INTERN> 689.11856 915.54205 0.00000 395.33502 287.02017 DYNA EXTERN> -1871.74613 -3670.08194 0.00000 -2562.71829 0.00000 DYNA PRESS> 0.00000 -1722.51323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316500 UPDECI: Nonbond update at step 1316520 UPDECI: Nonbond update at step 1316540 UPDECI: Nonbond update at step 1316560 UPDECI: Nonbond update at step 1316580 DYNA> 1316600 2633.20000 -3781.27050 2043.89147 -5825.16197 299.55817 DYNA PROP> 21.29072 -3761.59731 2101.67915 19.67319 3119.50374 DYNA INTERN> 669.27064 899.86759 0.00000 391.20948 294.31638 DYNA EXTERN> -1846.27818 -3656.45808 0.00000 -2577.08979 0.00000 DYNA PRESS> 0.00000 -2079.66916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1316600 2633.20000 -3781.27050 2043.89147 -5825.16197 299.55817 DYNA PROP> 21.29072 -3759.57243 2101.67915 21.69807 3119.50374 DYNA INTERN> 669.27064 899.86759 0.00000 391.20948 294.31638 DYNA EXTERN> -1846.27818 -3656.45808 0.00000 -2577.08979 0.00000 DYNA PRESS> 0.00000 -2079.66916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316600 UPDECI: Nonbond update at step 1316620 UPDECI: Nonbond update at step 1316640 UPDECI: Nonbond update at step 1316660 UPDECI: Nonbond update at step 1316680 DYNA> 1316700 2633.40000 -3782.00276 2073.91288 -5855.91564 303.95819 DYNA PROP> 21.02465 -3760.87919 2130.57781 21.12357 2793.85179 DYNA INTERN> 660.24044 939.69494 0.00000 371.74795 284.86233 DYNA EXTERN> -1865.40700 -3696.27787 0.00000 -2550.77643 0.00000 DYNA PRESS> 0.00000 -1862.56786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316700 UPDECI: Nonbond update at step 1316720 UPDECI: Nonbond update at step 1316740 UPDECI: Nonbond update at step 1316760 UPDECI: Nonbond update at step 1316780 DYNA> 1316800 2633.60000 -3781.16824 2026.05006 -5807.21829 296.94328 DYNA PROP> 21.20939 -3761.04805 2083.95785 20.12018 2878.43027 DYNA INTERN> 701.91921 918.26264 0.00000 389.38629 294.03987 DYNA EXTERN> -1814.91188 -3757.77394 0.00000 -2538.14049 0.00000 DYNA PRESS> 0.00000 -1918.95351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1316800 2633.60000 -3781.16824 2026.05006 -5807.21829 296.94328 DYNA PROP> 21.20939 -3761.86623 2083.95785 19.30201 2878.43027 DYNA INTERN> 701.91921 918.26264 0.00000 389.38629 294.03987 DYNA EXTERN> -1814.91188 -3757.77394 0.00000 -2538.14049 0.00000 DYNA PRESS> 0.00000 -1918.95351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316800 UPDECI: Nonbond update at step 1316820 UPDECI: Nonbond update at step 1316840 UPDECI: Nonbond update at step 1316860 UPDECI: Nonbond update at step 1316880 DYNA> 1316900 2633.80000 -3780.60756 2026.58586 -5807.19342 297.02181 DYNA PROP> 21.21520 -3761.46928 2085.45870 19.13827 271.89289 DYNA INTERN> 655.98945 961.56809 0.00000 368.08275 296.02395 DYNA EXTERN> -1832.65110 -3707.57781 0.00000 -2548.62875 0.00000 DYNA PRESS> 0.00000 -181.26193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1316900 UPDECI: Nonbond update at step 1316920 UPDECI: Nonbond update at step 1316940 UPDECI: Nonbond update at step 1316960 UPDECI: Nonbond update at step 1316980 DYNA> 1317000 2634.00000 -3780.87816 2052.11317 -5832.99133 300.76316 DYNA PROP> 21.25631 -3761.63680 2110.92066 19.24137 3347.07688 DYNA INTERN> 680.34270 910.71830 0.00000 393.59208 301.39916 DYNA EXTERN> -1879.64014 -3677.35798 0.00000 -2562.04545 0.00000 DYNA PRESS> 0.00000 -2231.38458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2634.00000 -3781.00787 2035.74851 -5816.75638 298.36472 AVER PROP> 21.24151 -3761.58757 2094.01223 19.42030 2109.09490 AVER INTERN> 665.21212 930.67109 0.00000 384.36620 301.50351 AVER EXTERN> -1844.70674 -3702.32711 0.00000 -2551.47544 0.00000 AVER PRESS> 0.00000 -1406.06327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2634.00000 1.10717 24.09077 24.70489 3.53081 FLUC PROP> 0.21059 0.43936 23.48756 1.11333 719.63050 FLUC INTERN> 17.78215 22.12981 0.00000 12.11760 12.05129 FLUC EXTERN> 16.70008 27.42668 0.00000 11.58078 0.00000 FLUC PRESS> 0.00000 479.75367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.14810287E-04 8.14810287E-04 E AT STEP 0 : -3761.9954 -3761.9954 CORR. COEFFICIENT : 0.53536175 0.53536175 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1317000 2634.00000 -3780.87816 2052.11317 -5832.99133 300.76316 DYNA PROP> 21.25631 -3759.30415 2110.92066 21.57402 3347.07688 DYNA INTERN> 680.34270 910.71830 0.00000 393.59208 301.39916 DYNA EXTERN> -1879.64014 -3677.35798 0.00000 -2562.04545 0.00000 DYNA PRESS> 0.00000 -2231.38458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317000 UPDECI: Nonbond update at step 1317020 UPDECI: Nonbond update at step 1317040 UPDECI: Nonbond update at step 1317060 UPDECI: Nonbond update at step 1317080 DYNA> 1317100 2634.20000 -3780.56406 2036.50043 -5817.06450 298.47492 DYNA PROP> 21.29379 -3760.84439 2094.54361 19.71967 2124.78281 DYNA INTERN> 706.73280 907.98921 0.00000 378.55612 295.31601 DYNA EXTERN> -1846.81199 -3706.03811 0.00000 -2552.80853 0.00000 DYNA PRESS> 0.00000 -1416.52188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317100 UPDECI: Nonbond update at step 1317120 UPDECI: Nonbond update at step 1317140 UPDECI: Nonbond update at step 1317160 UPDECI: Nonbond update at step 1317180 DYNA> 1317200 2634.40000 -3780.25076 2064.67250 -5844.92325 302.60389 DYNA PROP> 21.19353 -3759.78150 2122.88825 20.46925 2907.70568 DYNA INTERN> 652.73706 926.65955 0.00000 382.10006 294.37446 DYNA EXTERN> -1846.03856 -3697.99221 0.00000 -2556.76362 0.00000 DYNA PRESS> 0.00000 -1938.47045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1317200 2634.40000 -3780.25076 2064.67250 -5844.92325 302.60389 DYNA PROP> 21.19353 -3756.47891 2122.88825 23.77185 2907.70568 DYNA INTERN> 652.73706 926.65955 0.00000 382.10006 294.37446 DYNA EXTERN> -1846.03856 -3697.99221 0.00000 -2556.76362 0.00000 DYNA PRESS> 0.00000 -1938.47045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317200 UPDECI: Nonbond update at step 1317220 UPDECI: Nonbond update at step 1317240 UPDECI: Nonbond update at step 1317260 UPDECI: Nonbond update at step 1317280 DYNA> 1317300 2634.60000 -3779.10140 2042.47012 -5821.57152 299.34985 DYNA PROP> 21.20433 -3758.88113 2100.58892 20.22027 1402.24792 DYNA INTERN> 668.54387 922.58416 0.00000 377.11880 302.46840 DYNA EXTERN> -1865.65360 -3701.03443 0.00000 -2525.59872 0.00000 DYNA PRESS> 0.00000 -934.83195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317300 UPDECI: Nonbond update at step 1317320 UPDECI: Nonbond update at step 1317340 UPDECI: Nonbond update at step 1317360 UPDECI: Nonbond update at step 1317380 DYNA> 1317400 2634.80000 -3776.50936 2011.28472 -5787.79408 294.77924 DYNA PROP> 21.62884 -3758.92239 2072.45899 17.58698 3672.12794 DYNA INTERN> 677.90075 971.41360 0.00000 374.74245 280.36894 DYNA EXTERN> -1881.55612 -3685.27186 0.00000 -2525.39184 0.00000 DYNA PRESS> 0.00000 -2448.08529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1317400 2634.80000 -3776.50936 2011.28472 -5787.79408 294.77924 DYNA PROP> 21.62884 -3751.96186 2072.45899 24.54750 3672.12794 DYNA INTERN> 677.90075 971.41360 0.00000 374.74245 280.36894 DYNA EXTERN> -1881.55612 -3685.27186 0.00000 -2525.39184 0.00000 DYNA PRESS> 0.00000 -2448.08529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317400 UPDECI: Nonbond update at step 1317420 UPDECI: Nonbond update at step 1317440 UPDECI: Nonbond update at step 1317460 UPDECI: Nonbond update at step 1317480 DYNA> 1317500 2635.00000 -3782.41971 2106.55063 -5888.97034 308.74166 DYNA PROP> 20.77241 -3758.08356 2161.63020 24.33615 2168.25628 DYNA INTERN> 652.86979 933.73581 0.00000 346.16018 294.68744 DYNA EXTERN> -1862.35450 -3730.11609 0.00000 -2523.95298 0.00000 DYNA PRESS> 0.00000 -1445.50419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317500 UPDECI: Nonbond update at step 1317520 UPDECI: Nonbond update at step 1317540 UPDECI: Nonbond update at step 1317560 UPDECI: Nonbond update at step 1317580 DYNA> 1317600 2635.20000 -3776.10331 2061.26517 -5837.36848 302.10450 DYNA PROP> 21.81300 -3758.01623 2121.97009 18.08708 2512.25662 DYNA INTERN> 688.84218 918.33366 0.00000 378.20691 275.17828 DYNA EXTERN> -1845.11775 -3741.45244 0.00000 -2511.35932 0.00000 DYNA PRESS> 0.00000 -1674.83775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1317600 2635.20000 -3776.10331 2061.26517 -5837.36848 302.10450 DYNA PROP> 21.81300 -3757.68485 2121.97009 18.41846 2512.25662 DYNA INTERN> 688.84218 918.33366 0.00000 378.20691 275.17828 DYNA EXTERN> -1845.11775 -3741.45244 0.00000 -2511.35932 0.00000 DYNA PRESS> 0.00000 -1674.83775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317600 UPDECI: Nonbond update at step 1317620 UPDECI: Nonbond update at step 1317640 UPDECI: Nonbond update at step 1317660 UPDECI: Nonbond update at step 1317680 DYNA> 1317700 2635.40000 -3778.06265 2069.30693 -5847.36958 303.28313 DYNA PROP> 21.36698 -3757.45133 2127.65415 20.61132 2682.95090 DYNA INTERN> 690.71472 907.22588 0.00000 375.88855 295.60069 DYNA EXTERN> -1877.95770 -3736.08417 0.00000 -2502.75755 0.00000 DYNA PRESS> 0.00000 -1788.63394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317700 UPDECI: Nonbond update at step 1317720 UPDECI: Nonbond update at step 1317740 UPDECI: Nonbond update at step 1317760 UPDECI: Nonbond update at step 1317780 DYNA> 1317800 2635.60000 -3778.53456 2074.77715 -5853.31171 304.08486 DYNA PROP> 21.31703 -3757.20480 2132.45616 21.32976 2152.68823 DYNA INTERN> 678.37784 922.83109 0.00000 360.18901 303.27299 DYNA EXTERN> -1885.21667 -3722.10945 0.00000 -2510.65652 0.00000 DYNA PRESS> 0.00000 -1435.12548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1317800 2635.60000 -3778.53456 2074.77715 -5853.31171 304.08486 DYNA PROP> 21.31703 -3762.58541 2132.45616 15.94915 2152.68823 DYNA INTERN> 678.37784 922.83109 0.00000 360.18901 303.27299 DYNA EXTERN> -1885.21667 -3722.10945 0.00000 -2510.65652 0.00000 DYNA PRESS> 0.00000 -1435.12548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317800 UPDECI: Nonbond update at step 1317820 UPDECI: Nonbond update at step 1317840 UPDECI: Nonbond update at step 1317860 UPDECI: Nonbond update at step 1317880 DYNA> 1317900 2635.80000 -3778.29803 2024.74432 -5803.04234 296.75191 DYNA PROP> 21.32256 -3758.09357 2083.47514 20.20446 2165.58675 DYNA INTERN> 664.74895 933.55504 0.00000 403.53251 320.58666 DYNA EXTERN> -1872.61196 -3731.80450 0.00000 -2521.04904 0.00000 DYNA PRESS> 0.00000 -1443.72450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1317900 UPDECI: Nonbond update at step 1317920 UPDECI: Nonbond update at step 1317940 UPDECI: Nonbond update at step 1317960 UPDECI: Nonbond update at step 1317980 DYNA> 1318000 2636.00000 -3778.95258 2062.48367 -5841.43625 302.28309 DYNA PROP> 21.26582 -3759.19573 2121.21207 19.75685 1772.97990 DYNA INTERN> 659.06181 939.54179 0.00000 376.70130 286.61593 DYNA EXTERN> -1830.76362 -3735.30083 0.00000 -2537.29262 0.00000 DYNA PRESS> 0.00000 -1181.98660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2636.00000 -3778.38223 2041.50077 -5819.88299 299.20778 AVER PROP> 21.36621 -3758.72110 2100.48802 19.66113 2023.32796 AVER INTERN> 671.77168 935.86378 0.00000 374.60638 299.73337 AVER EXTERN> -1855.92160 -3719.79498 0.00000 -2526.14162 0.00000 AVER PRESS> 0.00000 -1348.88531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2636.00000 1.65086 26.04365 26.83088 3.81703 FLUC PROP> 0.22837 1.27093 25.34264 1.23451 766.33168 FLUC INTERN> 17.53757 21.82450 0.00000 12.02206 13.06630 FLUC EXTERN> 20.64464 19.41743 0.00000 19.48241 0.00000 FLUC PRESS> 0.00000 510.88779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.61097735E-03 3.61097735E-03 E AT STEP 0 : -3760.5284 -3760.5284 CORR. COEFFICIENT : 0.82018854 0.82018854 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1318000 2636.00000 -3778.95258 2062.48367 -5841.43625 302.28309 DYNA PROP> 21.26582 -3759.41316 2121.21207 19.53942 1772.97990 DYNA INTERN> 659.06181 939.54179 0.00000 376.70130 286.61593 DYNA EXTERN> -1830.76362 -3735.30083 0.00000 -2537.29262 0.00000 DYNA PRESS> 0.00000 -1181.98660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318000 UPDECI: Nonbond update at step 1318020 UPDECI: Nonbond update at step 1318040 UPDECI: Nonbond update at step 1318060 UPDECI: Nonbond update at step 1318080 DYNA> 1318100 2636.20000 -3780.44064 2045.19007 -5825.63070 299.74850 DYNA PROP> 21.33104 -3760.06568 2103.99732 20.37496 1367.09615 DYNA INTERN> 653.72745 920.10360 0.00000 370.93282 321.76335 DYNA EXTERN> -1852.04645 -3690.52406 0.00000 -2549.58741 0.00000 DYNA PRESS> 0.00000 -911.39743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318100 UPDECI: Nonbond update at step 1318120 UPDECI: Nonbond update at step 1318140 UPDECI: Nonbond update at step 1318160 UPDECI: Nonbond update at step 1318180 DYNA> 1318200 2636.40000 -3779.39969 2039.51813 -5818.91782 298.91720 DYNA PROP> 21.57820 -3761.18697 2099.95505 18.21272 2412.55323 DYNA INTERN> 681.65847 913.87008 0.00000 369.29045 306.12259 DYNA EXTERN> -1834.37865 -3707.84067 0.00000 -2547.64009 0.00000 DYNA PRESS> 0.00000 -1608.36882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1318200 2636.40000 -3779.39969 2039.51813 -5818.91782 298.91720 DYNA PROP> 21.57820 -3759.60912 2099.95505 19.79057 2412.55323 DYNA INTERN> 681.65847 913.87008 0.00000 369.29045 306.12259 DYNA EXTERN> -1834.37865 -3707.84067 0.00000 -2547.64009 0.00000 DYNA PRESS> 0.00000 -1608.36882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318200 UPDECI: Nonbond update at step 1318220 UPDECI: Nonbond update at step 1318240 UPDECI: Nonbond update at step 1318260 UPDECI: Nonbond update at step 1318280 DYNA> 1318300 2636.60000 -3781.71248 2047.23504 -5828.94753 300.04821 DYNA PROP> 21.38160 -3761.45820 2105.92280 20.25429 1165.41798 DYNA INTERN> 669.17737 925.61137 0.00000 355.32495 310.62128 DYNA EXTERN> -1816.23008 -3724.13324 0.00000 -2549.31918 0.00000 DYNA PRESS> 0.00000 -776.94532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318300 UPDECI: Nonbond update at step 1318320 UPDECI: Nonbond update at step 1318340 UPDECI: Nonbond update at step 1318360 UPDECI: Nonbond update at step 1318380 DYNA> 1318400 2636.80000 -3780.83069 2043.84259 -5824.67328 299.55100 DYNA PROP> 21.57803 -3761.34640 2103.28440 19.48430 1410.46936 DYNA INTERN> 666.80264 895.82083 0.00000 412.77510 308.57764 DYNA EXTERN> -1831.29001 -3721.61181 0.00000 -2555.74766 0.00000 DYNA PRESS> 0.00000 -940.31291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1318400 2636.80000 -3780.83069 2043.84259 -5824.67328 299.55100 DYNA PROP> 21.57803 -3759.59131 2103.28440 21.23939 1410.46936 DYNA INTERN> 666.80264 895.82083 0.00000 412.77510 308.57764 DYNA EXTERN> -1831.29001 -3721.61181 0.00000 -2555.74766 0.00000 DYNA PRESS> 0.00000 -940.31291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318400 UPDECI: Nonbond update at step 1318420 UPDECI: Nonbond update at step 1318440 UPDECI: Nonbond update at step 1318460 UPDECI: Nonbond update at step 1318480 DYNA> 1318500 2637.00000 -3781.73561 2073.34590 -5855.08151 303.87509 DYNA PROP> 21.16243 -3760.72260 2130.75439 21.01301 2018.41807 DYNA INTERN> 659.73176 943.06605 0.00000 354.80503 301.69281 DYNA EXTERN> -1837.85190 -3728.20616 0.00000 -2548.31910 0.00000 DYNA PRESS> 0.00000 -1345.61205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318500 UPDECI: Nonbond update at step 1318520 UPDECI: Nonbond update at step 1318540 UPDECI: Nonbond update at step 1318560 UPDECI: Nonbond update at step 1318580 DYNA> 1318600 2637.20000 -3780.55542 2063.39497 -5843.95039 302.41665 DYNA PROP> 21.33722 -3759.77438 2121.58590 20.78104 3025.26678 DYNA INTERN> 683.83503 930.82705 0.00000 371.10287 284.71231 DYNA EXTERN> -1865.57255 -3693.17999 0.00000 -2555.67511 0.00000 DYNA PRESS> 0.00000 -2016.84452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1318600 2637.20000 -3780.55542 2063.39497 -5843.95039 302.41665 DYNA PROP> 21.33722 -3759.88214 2121.58590 20.67328 3025.26678 DYNA INTERN> 683.83503 930.82705 0.00000 371.10287 284.71231 DYNA EXTERN> -1865.57255 -3693.17999 0.00000 -2555.67511 0.00000 DYNA PRESS> 0.00000 -2016.84452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318600 UPDECI: Nonbond update at step 1318620 UPDECI: Nonbond update at step 1318640 UPDECI: Nonbond update at step 1318660 UPDECI: Nonbond update at step 1318680 DYNA> 1318700 2637.40000 -3778.01314 2030.86656 -5808.87969 297.64920 DYNA PROP> 21.52516 -3759.22557 2090.57833 18.78757 2250.69710 DYNA INTERN> 689.38297 936.68638 0.00000 381.95738 279.25669 DYNA EXTERN> -1826.44124 -3718.29022 0.00000 -2551.43166 0.00000 DYNA PRESS> 0.00000 -1500.46474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318700 UPDECI: Nonbond update at step 1318720 UPDECI: Nonbond update at step 1318740 UPDECI: Nonbond update at step 1318760 UPDECI: Nonbond update at step 1318780 DYNA> 1318800 2637.60000 -3776.64207 1992.05604 -5768.69811 291.96103 DYNA PROP> 21.88550 -3758.80640 2052.48755 17.83567 1634.55887 DYNA INTERN> 694.34640 926.68600 0.00000 399.08994 303.58883 DYNA EXTERN> -1851.11187 -3705.13384 0.00000 -2536.16358 0.00000 DYNA PRESS> 0.00000 -1089.70591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1318800 2637.60000 -3776.64207 1992.05604 -5768.69811 291.96103 DYNA PROP> 21.88550 -3757.12394 2052.48755 19.51813 1634.55887 DYNA INTERN> 694.34640 926.68600 0.00000 399.08994 303.58883 DYNA EXTERN> -1851.11187 -3705.13384 0.00000 -2536.16358 0.00000 DYNA PRESS> 0.00000 -1089.70591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318800 UPDECI: Nonbond update at step 1318820 UPDECI: Nonbond update at step 1318840 UPDECI: Nonbond update at step 1318860 UPDECI: Nonbond update at step 1318880 DYNA> 1318900 2637.80000 -3777.56493 2023.05221 -5800.61714 296.50391 DYNA PROP> 21.39005 -3758.66734 2082.67556 18.89759 1421.38935 DYNA INTERN> 670.28555 922.01555 0.00000 361.97995 309.84005 DYNA EXTERN> -1825.94185 -3722.08889 0.00000 -2516.70751 0.00000 DYNA PRESS> 0.00000 -947.59290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1318900 UPDECI: Nonbond update at step 1318920 UPDECI: Nonbond update at step 1318940 UPDECI: Nonbond update at step 1318960 UPDECI: Nonbond update at step 1318980 DYNA> 1319000 2638.00000 -3778.18916 2038.26328 -5816.45243 298.73329 DYNA PROP> 21.28342 -3758.58116 2097.42842 19.60800 2475.77215 DYNA INTERN> 677.73948 930.87026 0.00000 352.51379 305.25813 DYNA EXTERN> -1828.97543 -3725.07310 0.00000 -2528.78556 0.00000 DYNA PRESS> 0.00000 -1650.51476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2638.00000 -3779.69017 2042.49390 -5822.18407 299.35334 AVER PROP> 21.36657 -3760.02311 2101.49106 19.66707 2193.82895 AVER INTERN> 668.98351 932.88254 0.00000 375.42955 302.84098 AVER EXTERN> -1842.70543 -3714.25731 0.00000 -2545.35792 0.00000 AVER PRESS> 0.00000 -1462.55263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2638.00000 1.67755 25.37062 26.31621 3.71839 FLUC PROP> 0.23752 1.20689 24.68188 1.26899 676.09454 FLUC INTERN> 17.29767 22.05754 0.00000 13.11295 11.77364 FLUC EXTERN> 15.55487 13.56111 0.00000 12.12460 0.00000 FLUC PRESS> 0.00000 450.72969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.97662396E-03 2.97662396E-03 E AT STEP 0 : -3761.5129 -3761.5129 CORR. COEFFICIENT : 0.71197494 0.71197494 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1319000 2638.00000 -3778.18916 2038.26328 -5816.45243 298.73329 DYNA PROP> 21.28342 -3753.26740 2097.42842 24.92176 2475.77215 DYNA INTERN> 677.73948 930.87026 0.00000 352.51379 305.25813 DYNA EXTERN> -1828.97543 -3725.07310 0.00000 -2528.78556 0.00000 DYNA PRESS> 0.00000 -1650.51476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319000 UPDECI: Nonbond update at step 1319020 UPDECI: Nonbond update at step 1319040 UPDECI: Nonbond update at step 1319060 UPDECI: Nonbond update at step 1319080 DYNA> 1319100 2638.20000 -3778.80948 2032.96281 -5811.77229 297.95644 DYNA PROP> 21.35630 -3759.27772 2092.15325 19.53177 1678.50515 DYNA INTERN> 669.01343 926.04832 0.00000 380.54762 309.26287 DYNA EXTERN> -1813.22508 -3744.54300 0.00000 -2538.87645 0.00000 DYNA PRESS> 0.00000 -1119.00343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319100 UPDECI: Nonbond update at step 1319120 UPDECI: Nonbond update at step 1319140 UPDECI: Nonbond update at step 1319160 UPDECI: Nonbond update at step 1319180 DYNA> 1319200 2638.40000 -3780.06324 2090.09996 -5870.16320 306.33061 DYNA PROP> 21.35241 -3760.21768 2149.02166 19.84556 1884.77962 DYNA INTERN> 656.41908 922.41073 0.00000 371.49314 300.03793 DYNA EXTERN> -1826.49307 -3749.10592 0.00000 -2544.92510 0.00000 DYNA PRESS> 0.00000 -1256.51975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1319200 2638.40000 -3780.06324 2090.09996 -5870.16320 306.33061 DYNA PROP> 21.35241 -3758.40740 2149.02166 21.65585 1884.77962 DYNA INTERN> 656.41908 922.41073 0.00000 371.49314 300.03793 DYNA EXTERN> -1826.49307 -3749.10592 0.00000 -2544.92510 0.00000 DYNA PRESS> 0.00000 -1256.51975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319200 UPDECI: Nonbond update at step 1319220 UPDECI: Nonbond update at step 1319240 UPDECI: Nonbond update at step 1319260 UPDECI: Nonbond update at step 1319280 DYNA> 1319300 2638.60000 -3781.39211 2064.49487 -5845.88698 302.57786 DYNA PROP> 20.98303 -3759.99265 2121.39053 21.39947 1987.91994 DYNA INTERN> 653.68473 923.32585 0.00000 379.45992 305.97931 DYNA EXTERN> -1787.25760 -3771.12305 0.00000 -2549.95614 0.00000 DYNA PRESS> 0.00000 -1325.27996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319300 UPDECI: Nonbond update at step 1319320 UPDECI: Nonbond update at step 1319340 UPDECI: Nonbond update at step 1319360 UPDECI: Nonbond update at step 1319380 DYNA> 1319400 2638.80000 -3779.12263 1997.91503 -5777.03766 292.81974 DYNA PROP> 21.39066 -3760.64377 2057.13127 18.47887 1979.77088 DYNA INTERN> 687.59787 922.90083 0.00000 400.37488 311.21501 DYNA EXTERN> -1815.73081 -3724.16311 0.00000 -2559.23234 0.00000 DYNA PRESS> 0.00000 -1319.84726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1319400 2638.80000 -3779.12263 1997.91503 -5777.03766 292.81974 DYNA PROP> 21.39066 -3757.03422 2057.13127 22.08841 1979.77088 DYNA INTERN> 687.59787 922.90083 0.00000 400.37488 311.21501 DYNA EXTERN> -1815.73081 -3724.16311 0.00000 -2559.23234 0.00000 DYNA PRESS> 0.00000 -1319.84726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319400 UPDECI: Nonbond update at step 1319420 UPDECI: Nonbond update at step 1319440 UPDECI: Nonbond update at step 1319460 UPDECI: Nonbond update at step 1319480 DYNA> 1319500 2639.00000 -3778.89958 2025.44932 -5804.34891 296.85524 DYNA PROP> 21.63224 -3760.36113 2084.99335 18.53846 1533.54726 DYNA INTERN> 681.42565 933.31821 0.00000 363.26289 309.42868 DYNA EXTERN> -1807.21630 -3720.60047 0.00000 -2563.96756 0.00000 DYNA PRESS> 0.00000 -1022.36484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319500 UPDECI: Nonbond update at step 1319520 UPDECI: Nonbond update at step 1319540 UPDECI: Nonbond update at step 1319560 UPDECI: Nonbond update at step 1319580 DYNA> 1319600 2639.20000 -3780.06330 2073.28272 -5853.34602 303.86583 DYNA PROP> 21.15071 -3758.85378 2130.34203 21.20952 2647.66078 DYNA INTERN> 644.61319 941.81419 0.00000 358.97542 306.67085 DYNA EXTERN> -1818.91817 -3733.49782 0.00000 -2553.00369 0.00000 DYNA PRESS> 0.00000 -1765.10718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1319600 2639.20000 -3780.06330 2073.28272 -5853.34602 303.86583 DYNA PROP> 21.15071 -3760.93664 2130.34203 19.12666 2647.66078 DYNA INTERN> 644.61319 941.81419 0.00000 358.97542 306.67085 DYNA EXTERN> -1818.91817 -3733.49782 0.00000 -2553.00369 0.00000 DYNA PRESS> 0.00000 -1765.10718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319600 UPDECI: Nonbond update at step 1319620 UPDECI: Nonbond update at step 1319640 UPDECI: Nonbond update at step 1319660 UPDECI: Nonbond update at step 1319680 DYNA> 1319700 2639.40000 -3778.53908 2038.58992 -5817.12900 298.78116 DYNA PROP> 21.52609 -3759.26220 2097.91101 19.27688 3392.13853 DYNA INTERN> 687.12019 966.34792 0.00000 336.01170 276.09090 DYNA EXTERN> -1816.25577 -3688.09797 0.00000 -2578.34597 0.00000 DYNA PRESS> 0.00000 -2261.42568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319700 UPDECI: Nonbond update at step 1319720 UPDECI: Nonbond update at step 1319740 UPDECI: Nonbond update at step 1319760 UPDECI: Nonbond update at step 1319780 DYNA> 1319800 2639.60000 -3779.35392 2021.11941 -5800.47333 296.22064 DYNA PROP> 21.21890 -3758.37398 2078.65888 20.97994 2717.13993 DYNA INTERN> 669.50485 915.64999 0.00000 380.10438 306.60878 DYNA EXTERN> -1855.10040 -3641.09217 0.00000 -2576.14877 0.00000 DYNA PRESS> 0.00000 -1811.42662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1319800 2639.60000 -3779.35392 2021.11941 -5800.47333 296.22064 DYNA PROP> 21.21890 -3754.23842 2078.65888 25.11550 2717.13993 DYNA INTERN> 669.50485 915.64999 0.00000 380.10438 306.60878 DYNA EXTERN> -1855.10040 -3641.09217 0.00000 -2576.14877 0.00000 DYNA PRESS> 0.00000 -1811.42662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319800 UPDECI: Nonbond update at step 1319820 UPDECI: Nonbond update at step 1319840 UPDECI: Nonbond update at step 1319860 UPDECI: Nonbond update at step 1319880 DYNA> 1319900 2639.80000 -3779.28948 2090.84080 -5870.13028 306.43919 DYNA PROP> 20.77862 -3757.65083 2147.13512 21.63866 2373.75607 DYNA INTERN> 635.00763 953.12993 0.00000 375.14543 291.96971 DYNA EXTERN> -1832.63471 -3744.20122 0.00000 -2548.54705 0.00000 DYNA PRESS> 0.00000 -1582.50405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1319900 UPDECI: Nonbond update at step 1319920 UPDECI: Nonbond update at step 1319940 UPDECI: Nonbond update at step 1319960 UPDECI: Nonbond update at step 1319980 DYNA> 1320000 2640.00000 -3776.58855 2012.42964 -5789.01820 294.94704 DYNA PROP> 21.05992 -3757.16354 2070.66023 19.42501 1760.16908 DYNA INTERN> 654.86824 934.32442 0.00000 392.50157 304.75158 DYNA EXTERN> -1809.34005 -3725.08849 0.00000 -2541.03548 0.00000 DYNA PRESS> 0.00000 -1173.44605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2640.00000 -3778.87301 2042.01673 -5820.88975 299.28340 AVER PROP> 21.29139 -3759.33227 2100.63921 19.54074 2154.52478 AVER INTERN> 666.57251 936.47715 0.00000 374.68639 298.20053 AVER EXTERN> -1820.59479 -3720.93924 0.00000 -2555.29231 0.00000 AVER PRESS> 0.00000 -1436.34985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2640.00000 1.46012 25.56877 26.38487 3.74743 FLUC PROP> 0.22244 0.95461 24.92375 1.19438 705.60880 FLUC INTERN> 16.91931 21.70472 0.00000 14.11701 12.28957 FLUC EXTERN> 17.86143 29.60670 0.00000 13.74020 0.00000 FLUC PRESS> 0.00000 470.40587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.11099061E-03 2.11099061E-03 E AT STEP 0 : -3760.3888 -3760.3888 CORR. COEFFICIENT : 0.63836650 0.63836650 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1320000 2640.00000 -3776.58855 2012.42964 -5789.01820 294.94704 DYNA PROP> 21.05992 -3751.57082 2070.66023 25.01773 1760.16908 DYNA INTERN> 654.86824 934.32442 0.00000 392.50157 304.75158 DYNA EXTERN> -1809.34005 -3725.08849 0.00000 -2541.03548 0.00000 DYNA PRESS> 0.00000 -1173.44605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320000 UPDECI: Nonbond update at step 1320020 UPDECI: Nonbond update at step 1320040 UPDECI: Nonbond update at step 1320060 UPDECI: Nonbond update at step 1320080 DYNA> 1320100 2640.20000 -3774.33050 2017.95554 -5792.28604 295.75693 DYNA PROP> 21.58126 -3757.54536 2078.35625 16.78514 2998.07455 DYNA INTERN> 682.43582 950.94640 0.00000 362.72712 308.24848 DYNA EXTERN> -1856.46300 -3697.97142 0.00000 -2542.20943 0.00000 DYNA PRESS> 0.00000 -1998.71637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320100 UPDECI: Nonbond update at step 1320120 UPDECI: Nonbond update at step 1320140 UPDECI: Nonbond update at step 1320160 UPDECI: Nonbond update at step 1320180 DYNA> 1320200 2640.40000 -3775.47012 2015.63044 -5791.10055 295.41616 DYNA PROP> 21.41875 -3756.92266 2074.91190 18.54745 1480.80451 DYNA INTERN> 678.23976 957.92667 0.00000 376.36710 281.72713 DYNA EXTERN> -1821.01865 -3724.57123 0.00000 -2539.77134 0.00000 DYNA PRESS> 0.00000 -987.20301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1320200 2640.40000 -3775.47012 2015.63044 -5791.10055 295.41616 DYNA PROP> 21.41875 -3744.85841 2074.91190 30.61170 1480.80451 DYNA INTERN> 678.23976 957.92667 0.00000 376.36710 281.72713 DYNA EXTERN> -1821.01865 -3724.57123 0.00000 -2539.77134 0.00000 DYNA PRESS> 0.00000 -987.20301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320200 UPDECI: Nonbond update at step 1320220 UPDECI: Nonbond update at step 1320240 UPDECI: Nonbond update at step 1320260 UPDECI: Nonbond update at step 1320280 DYNA> 1320300 2640.60000 -3777.93997 2057.34196 -5835.28193 301.52951 DYNA PROP> 21.10475 -3757.57875 2114.72565 20.36122 2565.96325 DYNA INTERN> 658.60866 929.06647 0.00000 372.02539 296.63211 DYNA EXTERN> -1828.00128 -3703.39306 0.00000 -2560.22023 0.00000 DYNA PRESS> 0.00000 -1710.64217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320300 UPDECI: Nonbond update at step 1320320 UPDECI: Nonbond update at step 1320340 UPDECI: Nonbond update at step 1320360 UPDECI: Nonbond update at step 1320380 DYNA> 1320400 2640.80000 -3775.68959 2007.29953 -5782.98911 294.19516 DYNA PROP> 21.52402 -3757.88077 2066.97304 17.80881 1998.55705 DYNA INTERN> 682.22858 948.96366 0.00000 359.75286 283.39376 DYNA EXTERN> -1813.74890 -3694.79935 0.00000 -2548.77973 0.00000 DYNA PRESS> 0.00000 -1332.37137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1320400 2640.80000 -3775.68959 2007.29953 -5782.98911 294.19516 DYNA PROP> 21.52402 -3754.79974 2066.97304 20.88984 1998.55705 DYNA INTERN> 682.22858 948.96366 0.00000 359.75286 283.39376 DYNA EXTERN> -1813.74890 -3694.79935 0.00000 -2548.77973 0.00000 DYNA PRESS> 0.00000 -1332.37137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320400 UPDECI: Nonbond update at step 1320420 UPDECI: Nonbond update at step 1320440 UPDECI: Nonbond update at step 1320460 UPDECI: Nonbond update at step 1320480 DYNA> 1320500 2641.00000 -3777.31164 2045.55246 -5822.86410 299.80161 DYNA PROP> 21.00519 -3757.99790 2103.53075 19.31374 2241.64577 DYNA INTERN> 647.79105 940.59167 0.00000 351.06991 320.91601 DYNA EXTERN> -1797.13416 -3723.58003 0.00000 -2562.51855 0.00000 DYNA PRESS> 0.00000 -1494.43051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320500 UPDECI: Nonbond update at step 1320520 UPDECI: Nonbond update at step 1320540 UPDECI: Nonbond update at step 1320560 UPDECI: Nonbond update at step 1320580 DYNA> 1320600 2641.20000 -3777.55109 2033.75398 -5811.30507 298.07239 DYNA PROP> 21.42352 -3759.64359 2093.60160 17.90750 3614.50432 DYNA INTERN> 662.95683 939.04007 0.00000 370.92562 317.09704 DYNA EXTERN> -1846.48570 -3680.44390 0.00000 -2574.39502 0.00000 DYNA PRESS> 0.00000 -2409.66954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1320600 2641.20000 -3777.55109 2033.75398 -5811.30507 298.07239 DYNA PROP> 21.42352 -3755.80283 2093.60160 21.74826 3614.50432 DYNA INTERN> 662.95683 939.04007 0.00000 370.92562 317.09704 DYNA EXTERN> -1846.48570 -3680.44390 0.00000 -2574.39502 0.00000 DYNA PRESS> 0.00000 -2409.66954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320600 UPDECI: Nonbond update at step 1320620 UPDECI: Nonbond update at step 1320640 UPDECI: Nonbond update at step 1320660 UPDECI: Nonbond update at step 1320680 DYNA> 1320700 2641.40000 -3779.33753 2045.27245 -5824.60997 299.76057 DYNA PROP> 21.12617 -3759.55708 2103.53999 19.78045 1931.00069 DYNA INTERN> 647.57580 921.09519 0.00000 396.57375 300.72195 DYNA EXTERN> -1806.56721 -3720.80101 0.00000 -2563.20844 0.00000 DYNA PRESS> 0.00000 -1287.33379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320700 UPDECI: Nonbond update at step 1320720 UPDECI: Nonbond update at step 1320740 UPDECI: Nonbond update at step 1320760 UPDECI: Nonbond update at step 1320780 DYNA> 1320800 2641.60000 -3778.18043 2038.78054 -5816.96097 298.80910 DYNA PROP> 20.98734 -3757.52477 2096.31130 20.65566 2900.48376 DYNA INTERN> 624.42981 974.99509 0.00000 385.21664 305.46594 DYNA EXTERN> -1865.91122 -3669.59497 0.00000 -2571.56226 0.00000 DYNA PRESS> 0.00000 -1933.65584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1320800 2641.60000 -3778.18043 2038.78054 -5816.96097 298.80910 DYNA PROP> 20.98734 -3758.76751 2096.31130 19.41292 2900.48376 DYNA INTERN> 624.42981 974.99509 0.00000 385.21664 305.46594 DYNA EXTERN> -1865.91122 -3669.59497 0.00000 -2571.56226 0.00000 DYNA PRESS> 0.00000 -1933.65584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320800 UPDECI: Nonbond update at step 1320820 UPDECI: Nonbond update at step 1320840 UPDECI: Nonbond update at step 1320860 UPDECI: Nonbond update at step 1320880 DYNA> 1320900 2641.80000 -3776.97573 2062.24313 -5839.21886 302.24784 DYNA PROP> 21.22692 -3757.33003 2120.73445 19.64570 2157.94903 DYNA INTERN> 653.30020 939.96133 0.00000 361.07197 297.18692 DYNA EXTERN> -1837.27405 -3701.57175 0.00000 -2551.89348 0.00000 DYNA PRESS> 0.00000 -1438.63269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1320900 UPDECI: Nonbond update at step 1320920 UPDECI: Nonbond update at step 1320940 UPDECI: Nonbond update at step 1320960 UPDECI: Nonbond update at step 1320980 DYNA> 1321000 2642.00000 -3776.75895 2080.45242 -5857.21137 304.91664 DYNA PROP> 21.19169 -3757.20975 2138.91139 19.54920 1993.23021 DYNA INTERN> 650.66104 929.85388 0.00000 395.87851 283.14393 DYNA EXTERN> -1855.53211 -3718.13955 0.00000 -2543.07706 0.00000 DYNA PRESS> 0.00000 -1328.82014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2642.00000 -3777.22683 2041.21761 -5818.44444 299.16628 AVER PROP> 21.17081 -3757.79519 2099.51833 19.43164 2057.70323 AVER INTERN> 657.21374 938.50698 0.00000 375.24632 301.29807 AVER EXTERN> -1828.62733 -3705.91122 0.00000 -2556.17100 0.00000 AVER PRESS> 0.00000 -1371.80215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2642.00000 1.34937 23.23634 23.85738 3.40558 FLUC PROP> 0.20799 0.83958 22.60582 1.15484 702.08176 FLUC INTERN> 16.64947 19.23699 0.00000 12.17788 12.08353 FLUC EXTERN> 17.27294 15.78361 0.00000 11.41118 0.00000 FLUC PRESS> 0.00000 468.05451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.95816629E-04 -9.95816629E-04 E AT STEP 0 : -3757.2968 -3757.2968 CORR. COEFFICIENT : -0.34239319 -0.34239319 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1321000 2642.00000 -3776.75895 2080.45242 -5857.21137 304.91664 DYNA PROP> 21.19169 -3757.41257 2138.91139 19.34638 1993.23021 DYNA INTERN> 650.66104 929.85388 0.00000 395.87851 283.14393 DYNA EXTERN> -1855.53211 -3718.13955 0.00000 -2543.07706 0.00000 DYNA PRESS> 0.00000 -1328.82014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321000 UPDECI: Nonbond update at step 1321020 UPDECI: Nonbond update at step 1321040 UPDECI: Nonbond update at step 1321060 UPDECI: Nonbond update at step 1321080 DYNA> 1321100 2642.20000 -3777.62047 2074.54694 -5852.16742 304.05112 DYNA PROP> 20.88785 -3756.54424 2131.93842 21.07623 1500.73718 DYNA INTERN> 637.69544 971.63512 0.00000 359.79728 302.29380 DYNA EXTERN> -1866.92965 -3729.94099 0.00000 -2526.71841 0.00000 DYNA PRESS> 0.00000 -1000.49145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321100 UPDECI: Nonbond update at step 1321120 UPDECI: Nonbond update at step 1321140 UPDECI: Nonbond update at step 1321160 UPDECI: Nonbond update at step 1321180 DYNA> 1321200 2642.40000 -3776.82878 2070.11969 -5846.94846 303.40225 DYNA PROP> 21.12940 -3757.00845 2128.17872 19.82033 1683.84342 DYNA INTERN> 657.70563 928.28402 0.00000 385.33015 283.90625 DYNA EXTERN> -1845.26950 -3739.33632 0.00000 -2517.56869 0.00000 DYNA PRESS> 0.00000 -1122.56228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99208 OLD TEMPERATURE - 303.4022 NEW TEMPERATURE - 298.6141 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755510E-02 55.189652 VELOCITY : -3.19469507E-14 1.30022550E-14 1.45226607E-04 ANGULAR MOMENTUM : 7.2854989 -14.897143 2.75946116E-08 KINETIC ENERGY : 2.98859059E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1321200 2642.40000 -3809.49863 2037.44984 -5846.94846 298.61407 DYNA PROP> 21.12940 -3790.14385 2095.49928 19.35478 1679.65107 DYNA INTERN> 657.70563 928.28402 0.00000 385.33015 283.90625 DYNA EXTERN> -1845.26950 -3739.33632 0.00000 -2517.56869 0.00000 DYNA PRESS> 0.00000 -1119.76738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321200 UPDECI: Nonbond update at step 1321220 UPDECI: Nonbond update at step 1321240 UPDECI: Nonbond update at step 1321260 UPDECI: Nonbond update at step 1321280 DYNA> 1321300 2642.60000 -3807.90495 2049.24084 -5857.14579 300.34219 DYNA PROP> 21.30698 -3790.62377 2109.03231 17.28118 2239.70673 DYNA INTERN> 633.49604 963.28520 0.00000 387.94397 290.54911 DYNA EXTERN> -1878.31858 -3718.54089 0.00000 -2535.56064 0.00000 DYNA PRESS> 0.00000 -1493.13782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321300 UPDECI: Nonbond update at step 1321320 UPDECI: Nonbond update at step 1321340 UPDECI: Nonbond update at step 1321360 UPDECI: Nonbond update at step 1321380 DYNA> 1321400 2642.80000 -3810.26400 2005.72076 -5815.98476 293.96377 DYNA PROP> 21.28105 -3791.05220 2064.05421 19.21179 339.40129 DYNA INTERN> 652.23402 919.53811 0.00000 391.35338 313.18463 DYNA EXTERN> -1837.70504 -3713.31066 0.00000 -2541.27919 0.00000 DYNA PRESS> 0.00000 -226.26753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1321400 2642.80000 -3810.26400 2005.72076 -5815.98476 293.96377 DYNA PROP> 21.28105 -3789.35474 2064.05421 20.90926 339.40129 DYNA INTERN> 652.23402 919.53811 0.00000 391.35338 313.18463 DYNA EXTERN> -1837.70504 -3713.31066 0.00000 -2541.27919 0.00000 DYNA PRESS> 0.00000 -226.26753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321400 UPDECI: Nonbond update at step 1321420 UPDECI: Nonbond update at step 1321440 UPDECI: Nonbond update at step 1321460 UPDECI: Nonbond update at step 1321480 DYNA> 1321500 2643.00000 -3809.85670 2029.64223 -5839.49893 297.46976 DYNA PROP> 21.33447 -3792.00096 2089.33464 17.85575 3127.26123 DYNA INTERN> 653.21523 960.96333 0.00000 379.82821 292.29525 DYNA EXTERN> -1860.87651 -3714.44681 0.00000 -2550.47763 0.00000 DYNA PRESS> 0.00000 -2084.84082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321500 UPDECI: Nonbond update at step 1321520 UPDECI: Nonbond update at step 1321540 UPDECI: Nonbond update at step 1321560 UPDECI: Nonbond update at step 1321580 DYNA> 1321600 2643.20000 -3812.21369 2072.03272 -5884.24641 303.68263 DYNA PROP> 20.56784 -3790.72297 2128.37569 21.49071 514.70486 DYNA INTERN> 604.33624 927.62309 0.00000 381.57575 317.51513 DYNA EXTERN> -1831.02047 -3748.74330 0.00000 -2535.53285 0.00000 DYNA PRESS> 0.00000 -343.13657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1321600 2643.20000 -3812.21369 2072.03272 -5884.24641 303.68263 DYNA PROP> 20.56784 -3791.75373 2128.37569 20.45996 514.70486 DYNA INTERN> 604.33624 927.62309 0.00000 381.57575 317.51513 DYNA EXTERN> -1831.02047 -3748.74330 0.00000 -2535.53285 0.00000 DYNA PRESS> 0.00000 -343.13657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321600 UPDECI: Nonbond update at step 1321620 UPDECI: Nonbond update at step 1321640 UPDECI: Nonbond update at step 1321660 UPDECI: Nonbond update at step 1321680 DYNA> 1321700 2643.40000 -3808.60712 2018.56383 -5827.17095 295.84608 DYNA PROP> 21.41496 -3791.21841 2077.99660 17.38871 1955.23316 DYNA INTERN> 671.61842 926.61984 0.00000 394.06485 292.93451 DYNA EXTERN> -1848.86883 -3704.01756 0.00000 -2559.52217 0.00000 DYNA PRESS> 0.00000 -1303.48877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321700 UPDECI: Nonbond update at step 1321720 UPDECI: Nonbond update at step 1321740 UPDECI: Nonbond update at step 1321760 UPDECI: Nonbond update at step 1321780 DYNA> 1321800 2643.60000 -3810.67976 1985.40824 -5796.08800 290.98671 DYNA PROP> 21.09772 -3791.17350 2042.99044 19.50626 2102.66155 DYNA INTERN> 636.59378 944.28274 0.00000 393.00450 309.59947 DYNA EXTERN> -1815.11127 -3688.50094 0.00000 -2575.95626 0.00000 DYNA PRESS> 0.00000 -1401.77437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1321800 2643.60000 -3810.67976 1985.40824 -5796.08800 290.98671 DYNA PROP> 21.09772 -3788.30167 2042.99044 22.37809 2102.66155 DYNA INTERN> 636.59378 944.28274 0.00000 393.00450 309.59947 DYNA EXTERN> -1815.11127 -3688.50094 0.00000 -2575.95626 0.00000 DYNA PRESS> 0.00000 -1401.77437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321800 UPDECI: Nonbond update at step 1321820 UPDECI: Nonbond update at step 1321840 UPDECI: Nonbond update at step 1321860 UPDECI: Nonbond update at step 1321880 DYNA> 1321900 2643.80000 -3811.46304 1998.41731 -5809.88035 292.89336 DYNA PROP> 21.03887 -3791.05999 2055.25938 20.40305 3051.57374 DYNA INTERN> 662.21185 932.67641 0.00000 414.88475 294.66998 DYNA EXTERN> -1825.73623 -3712.64908 0.00000 -2575.93804 0.00000 DYNA PRESS> 0.00000 -2034.38250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1321900 UPDECI: Nonbond update at step 1321920 UPDECI: Nonbond update at step 1321940 UPDECI: Nonbond update at step 1321960 UPDECI: Nonbond update at step 1321980 DYNA> 1322000 2644.00000 -3809.85992 2030.09500 -5839.95492 297.53612 DYNA PROP> 21.35621 -3790.82847 2087.82503 19.03145 1993.21680 DYNA INTERN> 677.44210 899.02380 0.00000 400.77417 307.08847 DYNA EXTERN> -1839.35161 -3715.58309 0.00000 -2569.34876 0.00000 DYNA PRESS> 0.00000 -1328.81120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2644.00000 -3803.54185 2038.90906 -5842.45091 298.82793 AVER PROP> 21.10410 -3784.16627 2097.03648 19.37558 2063.40703 AVER INTERN> 653.39790 933.10772 0.00000 382.72141 303.56113 AVER EXTERN> -1842.65944 -3726.07476 0.00000 -2546.50486 0.00000 AVER PRESS> 0.00000 -1375.60468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2644.00000 13.67493 29.60834 27.66162 4.33948 FLUC PROP> 0.23002 13.72417 29.18792 1.23145 780.18161 FLUC INTERN> 17.01067 19.96797 0.00000 13.38349 12.41793 FLUC EXTERN> 19.25408 22.82431 0.00000 19.48186 0.00000 FLUC PRESS> 0.00000 520.12107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.33038797E-02 -3.33038797E-02 E AT STEP 0 : -3767.4977 -3767.4977 CORR. COEFFICIENT : -0.70051571 -0.70051571 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1322000 2644.00000 -3809.85992 2030.09500 -5839.95492 297.53612 DYNA PROP> 21.35621 -3792.60903 2087.82503 17.25089 1993.21680 DYNA INTERN> 677.44210 899.02380 0.00000 400.77417 307.08847 DYNA EXTERN> -1839.35161 -3715.58309 0.00000 -2569.34876 0.00000 DYNA PRESS> 0.00000 -1328.81120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322000 UPDECI: Nonbond update at step 1322020 UPDECI: Nonbond update at step 1322040 UPDECI: Nonbond update at step 1322060 UPDECI: Nonbond update at step 1322080 DYNA> 1322100 2644.20000 -3810.58644 2026.14315 -5836.72960 296.95693 DYNA PROP> 21.02741 -3790.14937 2082.77841 20.43707 2143.48010 DYNA INTERN> 659.78938 947.29424 0.00000 366.13720 297.45298 DYNA EXTERN> -1823.47838 -3733.64476 0.00000 -2550.28027 0.00000 DYNA PRESS> 0.00000 -1428.98673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322100 UPDECI: Nonbond update at step 1322120 UPDECI: Nonbond update at step 1322140 UPDECI: Nonbond update at step 1322160 UPDECI: Nonbond update at step 1322180 DYNA> 1322200 2644.40000 -3810.87786 2035.17034 -5846.04821 298.27998 DYNA PROP> 21.06732 -3790.34094 2091.69043 20.53692 2062.77214 DYNA INTERN> 646.75276 930.20037 0.00000 364.15092 291.76868 DYNA EXTERN> -1851.06341 -3662.24081 0.00000 -2565.61672 0.00000 DYNA PRESS> 0.00000 -1375.18143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1322200 2644.40000 -3810.87786 2035.17034 -5846.04821 298.27998 DYNA PROP> 21.06732 -3792.61526 2091.69043 18.26260 2062.77214 DYNA INTERN> 646.75276 930.20037 0.00000 364.15092 291.76868 DYNA EXTERN> -1851.06341 -3662.24081 0.00000 -2565.61672 0.00000 DYNA PRESS> 0.00000 -1375.18143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322200 UPDECI: Nonbond update at step 1322220 UPDECI: Nonbond update at step 1322240 UPDECI: Nonbond update at step 1322260 UPDECI: Nonbond update at step 1322280 DYNA> 1322300 2644.60000 -3809.87442 2049.38737 -5859.26179 300.36366 DYNA PROP> 21.14071 -3790.27578 2107.30508 19.59864 879.05631 DYNA INTERN> 651.96638 921.68309 0.00000 366.00933 305.87420 DYNA EXTERN> -1842.57934 -3696.45114 0.00000 -2565.76433 0.00000 DYNA PRESS> 0.00000 -586.03754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322300 UPDECI: Nonbond update at step 1322320 UPDECI: Nonbond update at step 1322340 UPDECI: Nonbond update at step 1322360 UPDECI: Nonbond update at step 1322380 DYNA> 1322400 2644.80000 -3810.55825 2063.27433 -5873.83257 302.39897 DYNA PROP> 21.03361 -3790.49642 2120.15605 20.06183 2159.17415 DYNA INTERN> 667.17571 904.51107 0.00000 361.32971 306.86950 DYNA EXTERN> -1812.57526 -3739.08446 0.00000 -2562.05885 0.00000 DYNA PRESS> 0.00000 -1439.44943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1322400 2644.80000 -3810.55825 2063.27433 -5873.83257 302.39897 DYNA PROP> 21.03361 -3792.41660 2120.15605 18.14165 2159.17415 DYNA INTERN> 667.17571 904.51107 0.00000 361.32971 306.86950 DYNA EXTERN> -1812.57526 -3739.08446 0.00000 -2562.05885 0.00000 DYNA PRESS> 0.00000 -1439.44943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322400 UPDECI: Nonbond update at step 1322420 UPDECI: Nonbond update at step 1322440 UPDECI: Nonbond update at step 1322460 UPDECI: Nonbond update at step 1322480 DYNA> 1322500 2645.00000 -3811.18383 2017.64043 -5828.82426 295.71075 DYNA PROP> 20.87988 -3791.21254 2074.59901 19.97129 2781.15212 DYNA INTERN> 675.37341 951.85030 0.00000 366.34422 322.89101 DYNA EXTERN> -1836.16528 -3752.85538 0.00000 -2556.26254 0.00000 DYNA PRESS> 0.00000 -1854.10141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322500 UPDECI: Nonbond update at step 1322520 UPDECI: Nonbond update at step 1322540 UPDECI: Nonbond update at step 1322560 UPDECI: Nonbond update at step 1322580 DYNA> 1322600 2645.20000 -3809.15555 2040.94781 -5850.10336 299.12674 DYNA PROP> 21.10940 -3790.33367 2098.61797 18.82188 2594.72833 DYNA INTERN> 652.94124 947.97332 0.00000 379.67588 286.74961 DYNA EXTERN> -1839.62803 -3719.51243 0.00000 -2558.30295 0.00000 DYNA PRESS> 0.00000 -1729.81888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1322600 2645.20000 -3809.15555 2040.94781 -5850.10336 299.12674 DYNA PROP> 21.10940 -3790.18722 2098.61797 18.96834 2594.72833 DYNA INTERN> 652.94124 947.97332 0.00000 379.67588 286.74961 DYNA EXTERN> -1839.62803 -3719.51243 0.00000 -2558.30295 0.00000 DYNA PRESS> 0.00000 -1729.81888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322600 UPDECI: Nonbond update at step 1322620 UPDECI: Nonbond update at step 1322640 UPDECI: Nonbond update at step 1322660 UPDECI: Nonbond update at step 1322680 DYNA> 1322700 2645.40000 -3809.18893 2068.89440 -5878.08332 303.22266 DYNA PROP> 21.12276 -3790.70627 2126.91774 18.48266 1901.22804 DYNA INTERN> 665.93626 931.45677 0.00000 360.16757 301.83753 DYNA EXTERN> -1839.55690 -3751.28432 0.00000 -2546.64023 0.00000 DYNA PRESS> 0.00000 -1267.48536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322700 UPDECI: Nonbond update at step 1322720 UPDECI: Nonbond update at step 1322740 UPDECI: Nonbond update at step 1322760 UPDECI: Nonbond update at step 1322780 DYNA> 1322800 2645.60000 -3808.56078 2018.52513 -5827.08591 295.84041 DYNA PROP> 20.99593 -3789.91624 2076.57939 18.64454 1344.05692 DYNA INTERN> 641.00252 931.69857 0.00000 379.21426 310.12662 DYNA EXTERN> -1810.05756 -3740.84339 0.00000 -2538.22691 0.00000 DYNA PRESS> 0.00000 -896.03795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1322800 2645.60000 -3808.56078 2018.52513 -5827.08591 295.84041 DYNA PROP> 20.99593 -3783.55369 2076.57939 25.00709 1344.05692 DYNA INTERN> 641.00252 931.69857 0.00000 379.21426 310.12662 DYNA EXTERN> -1810.05756 -3740.84339 0.00000 -2538.22691 0.00000 DYNA PRESS> 0.00000 -896.03795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322800 UPDECI: Nonbond update at step 1322820 UPDECI: Nonbond update at step 1322840 UPDECI: Nonbond update at step 1322860 UPDECI: Nonbond update at step 1322880 DYNA> 1322900 2645.80000 -3809.38202 2022.66611 -5832.04814 296.44732 DYNA PROP> 20.93004 -3790.31159 2080.12317 19.07043 3222.00853 DYNA INTERN> 668.16937 919.86325 0.00000 372.29628 326.83582 DYNA EXTERN> -1863.41056 -3705.32633 0.00000 -2550.47597 0.00000 DYNA PRESS> 0.00000 -2148.00569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1322900 UPDECI: Nonbond update at step 1322920 UPDECI: Nonbond update at step 1322940 UPDECI: Nonbond update at step 1322960 UPDECI: Nonbond update at step 1322980 DYNA> 1323000 2646.00000 -3809.70717 2018.50944 -5828.21661 295.83811 DYNA PROP> 20.86049 -3790.50546 2076.15038 19.20171 2932.12448 DYNA INTERN> 646.12662 969.97182 0.00000 347.42879 315.03371 DYNA EXTERN> -1843.32251 -3708.20798 0.00000 -2555.24706 0.00000 DYNA PRESS> 0.00000 -1954.74965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2646.00000 -3809.68531 2034.24884 -5843.93415 298.14492 AVER PROP> 21.06579 -3790.46162 2091.91645 19.22368 2111.31827 AVER INTERN> 656.92067 937.17461 0.00000 365.97045 305.27802 AVER EXTERN> -1832.19408 -3721.61771 0.00000 -2555.46610 0.00000 AVER PRESS> 0.00000 -1407.54552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2646.00000 1.02665 22.96211 23.57339 3.36539 FLUC PROP> 0.20521 0.34124 22.40021 1.05887 722.69386 FLUC INTERN> 16.96041 23.13702 0.00000 16.31956 14.02214 FLUC EXTERN> 18.87758 22.46925 0.00000 8.40929 0.00000 FLUC PRESS> 0.00000 481.79591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.65965886E-04 2.65965886E-04 E AT STEP 0 : -3790.5947 -3790.5947 CORR. COEFFICIENT : 0.22499753 0.22499753 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1323000 2646.00000 -3809.70717 2018.50944 -5828.21661 295.83811 DYNA PROP> 20.86049 -3788.98135 2076.15038 20.72581 2932.12448 DYNA INTERN> 646.12662 969.97182 0.00000 347.42879 315.03371 DYNA EXTERN> -1843.32251 -3708.20798 0.00000 -2555.24706 0.00000 DYNA PRESS> 0.00000 -1954.74965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323000 UPDECI: Nonbond update at step 1323020 UPDECI: Nonbond update at step 1323040 UPDECI: Nonbond update at step 1323060 UPDECI: Nonbond update at step 1323080 DYNA> 1323100 2646.20000 -3808.36340 2012.82255 -5821.18594 295.00463 DYNA PROP> 21.13488 -3789.39487 2070.59725 18.96853 1988.23044 DYNA INTERN> 638.78991 947.21017 0.00000 376.24313 298.43497 DYNA EXTERN> -1826.32056 -3696.16625 0.00000 -2559.37732 0.00000 DYNA PRESS> 0.00000 -1325.48696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323100 UPDECI: Nonbond update at step 1323120 UPDECI: Nonbond update at step 1323140 UPDECI: Nonbond update at step 1323160 UPDECI: Nonbond update at step 1323180 DYNA> 1323200 2646.40000 -3808.76243 2025.09080 -5833.85323 296.80269 DYNA PROP> 21.07885 -3789.23428 2082.83584 19.52815 1747.62281 DYNA INTERN> 645.02135 933.17736 0.00000 390.06788 301.15521 DYNA EXTERN> -1855.54082 -3687.67571 0.00000 -2560.05851 0.00000 DYNA PRESS> 0.00000 -1165.08187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1323200 2646.40000 -3808.76243 2025.09080 -5833.85323 296.80269 DYNA PROP> 21.07885 -3792.95150 2082.83584 15.81093 1747.62281 DYNA INTERN> 645.02135 933.17736 0.00000 390.06788 301.15521 DYNA EXTERN> -1855.54082 -3687.67571 0.00000 -2560.05851 0.00000 DYNA PRESS> 0.00000 -1165.08187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323200 UPDECI: Nonbond update at step 1323220 UPDECI: Nonbond update at step 1323240 UPDECI: Nonbond update at step 1323260 UPDECI: Nonbond update at step 1323280 DYNA> 1323300 2646.60000 -3808.55755 2022.51925 -5831.07680 296.42580 DYNA PROP> 20.89965 -3788.04831 2079.33485 20.50923 1573.14651 DYNA INTERN> 650.97808 948.40839 0.00000 403.04210 311.00141 DYNA EXTERN> -1864.70650 -3740.21130 0.00000 -2539.58897 0.00000 DYNA PRESS> 0.00000 -1048.76434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323300 UPDECI: Nonbond update at step 1323320 UPDECI: Nonbond update at step 1323340 UPDECI: Nonbond update at step 1323360 UPDECI: Nonbond update at step 1323380 DYNA> 1323400 2646.80000 -3807.78102 2023.38064 -5831.16166 296.55205 DYNA PROP> 21.06806 -3787.97375 2081.24541 19.80727 950.99958 DYNA INTERN> 654.08140 929.03919 0.00000 380.16977 323.19651 DYNA EXTERN> -1829.79451 -3758.55528 0.00000 -2529.29873 0.00000 DYNA PRESS> 0.00000 -633.99972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1323400 2646.80000 -3807.78102 2023.38064 -5831.16166 296.55205 DYNA PROP> 21.06806 -3795.15892 2081.24541 12.62210 950.99958 DYNA INTERN> 654.08140 929.03919 0.00000 380.16977 323.19651 DYNA EXTERN> -1829.79451 -3758.55528 0.00000 -2529.29873 0.00000 DYNA PRESS> 0.00000 -633.99972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323400 UPDECI: Nonbond update at step 1323420 UPDECI: Nonbond update at step 1323440 UPDECI: Nonbond update at step 1323460 UPDECI: Nonbond update at step 1323480 DYNA> 1323500 2647.00000 -3805.11152 2011.02332 -5816.13485 294.74093 DYNA PROP> 21.65892 -3788.25950 2071.58194 16.85203 2552.50607 DYNA INTERN> 680.77936 957.80966 0.00000 361.52488 296.16320 DYNA EXTERN> -1850.00181 -3723.19437 0.00000 -2539.21577 0.00000 DYNA PRESS> 0.00000 -1701.67071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323500 UPDECI: Nonbond update at step 1323520 UPDECI: Nonbond update at step 1323540 UPDECI: Nonbond update at step 1323560 UPDECI: Nonbond update at step 1323580 DYNA> 1323600 2647.20000 -3808.06716 2063.17841 -5871.24557 302.38491 DYNA PROP> 21.01873 -3788.04329 2121.02098 20.02387 2804.24253 DYNA INTERN> 666.40764 971.10700 0.00000 364.99041 288.84191 DYNA EXTERN> -1860.63474 -3754.41144 0.00000 -2547.54636 0.00000 DYNA PRESS> 0.00000 -1869.49502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1323600 2647.20000 -3808.06716 2063.17841 -5871.24557 302.38491 DYNA PROP> 21.01873 -3786.28926 2121.02098 21.77791 2804.24253 DYNA INTERN> 666.40764 971.10700 0.00000 364.99041 288.84191 DYNA EXTERN> -1860.63474 -3754.41144 0.00000 -2547.54636 0.00000 DYNA PRESS> 0.00000 -1869.49502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323600 UPDECI: Nonbond update at step 1323620 UPDECI: Nonbond update at step 1323640 UPDECI: Nonbond update at step 1323660 UPDECI: Nonbond update at step 1323680 DYNA> 1323700 2647.40000 -3806.61113 2052.69752 -5859.30865 300.84881 DYNA PROP> 21.37165 -3787.35577 2111.47207 19.25536 3291.87440 DYNA INTERN> 686.34343 940.22203 0.00000 363.05558 301.51532 DYNA EXTERN> -1873.15219 -3730.06774 0.00000 -2547.22509 0.00000 DYNA PRESS> 0.00000 -2194.58293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323700 UPDECI: Nonbond update at step 1323720 UPDECI: Nonbond update at step 1323740 UPDECI: Nonbond update at step 1323760 UPDECI: Nonbond update at step 1323780 DYNA> 1323800 2647.60000 -3805.88458 1997.57491 -5803.45949 292.76989 DYNA PROP> 21.37882 -3786.86703 2056.94456 19.01755 2740.16264 DYNA INTERN> 677.08184 960.54813 0.00000 375.15732 310.07852 DYNA EXTERN> -1870.06579 -3707.27165 0.00000 -2548.98785 0.00000 DYNA PRESS> 0.00000 -1826.77510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1323800 2647.60000 -3805.88458 1997.57491 -5803.45949 292.76989 DYNA PROP> 21.37882 -3785.40670 2056.94456 20.47788 2740.16264 DYNA INTERN> 677.08184 960.54813 0.00000 375.15732 310.07852 DYNA EXTERN> -1870.06579 -3707.27165 0.00000 -2548.98785 0.00000 DYNA PRESS> 0.00000 -1826.77510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323800 UPDECI: Nonbond update at step 1323820 UPDECI: Nonbond update at step 1323840 UPDECI: Nonbond update at step 1323860 UPDECI: Nonbond update at step 1323880 DYNA> 1323900 2647.80000 -3806.42979 2004.01235 -5810.44214 293.71338 DYNA PROP> 21.47887 -3787.45286 2063.68844 18.97694 1862.86024 DYNA INTERN> 667.98343 952.17312 0.00000 360.25812 304.09154 DYNA EXTERN> -1824.66143 -3726.60502 0.00000 -2543.68191 0.00000 DYNA PRESS> 0.00000 -1241.90683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1323900 UPDECI: Nonbond update at step 1323920 UPDECI: Nonbond update at step 1323940 UPDECI: Nonbond update at step 1323960 UPDECI: Nonbond update at step 1323980 DYNA> 1324000 2648.00000 -3805.13691 1998.40811 -5803.54502 292.89201 DYNA PROP> 21.74258 -3788.26460 2059.87404 16.87231 1147.76337 DYNA INTERN> 681.75720 955.09723 0.00000 359.85422 310.45703 DYNA EXTERN> -1806.93798 -3761.05281 0.00000 -2542.71991 0.00000 DYNA PRESS> 0.00000 -765.17558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2648.00000 -3807.58274 2029.38489 -5836.96763 297.43205 AVER PROP> 21.17118 -3788.16308 2087.65721 19.41966 2067.48523 AVER INTERN> 659.94651 942.91310 0.00000 373.90709 301.50385 AVER EXTERN> -1843.74945 -3726.70316 0.00000 -2544.78557 0.00000 AVER PRESS> 0.00000 -1378.32348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2648.00000 1.26147 23.41827 24.05011 3.43224 FLUC PROP> 0.23314 0.85685 22.82602 1.14069 670.40052 FLUC INTERN> 17.25072 20.29430 0.00000 14.05925 11.79743 FLUC EXTERN> 20.79058 24.72130 0.00000 10.22833 0.00000 FLUC PRESS> 0.00000 446.93368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53662405E-03 2.53662405E-03 E AT STEP 0 : -3789.4327 -3789.4327 CORR. COEFFICIENT : 0.85459972 0.85459972 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1324000 2648.00000 -3805.13691 1998.40811 -5803.54502 292.89201 DYNA PROP> 21.74258 -3788.08098 2059.87404 17.05593 1147.76337 DYNA INTERN> 681.75720 955.09723 0.00000 359.85422 310.45703 DYNA EXTERN> -1806.93798 -3761.05281 0.00000 -2542.71991 0.00000 DYNA PRESS> 0.00000 -765.17558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324000 UPDECI: Nonbond update at step 1324020 UPDECI: Nonbond update at step 1324040 UPDECI: Nonbond update at step 1324060 UPDECI: Nonbond update at step 1324080 DYNA> 1324100 2648.20000 -3807.59308 2034.34536 -5841.93844 298.15907 DYNA PROP> 21.42873 -3787.97574 2093.29742 19.61735 2413.72957 DYNA INTERN> 656.58031 983.13861 0.00000 371.85843 295.82600 DYNA EXTERN> -1865.51968 -3734.65848 0.00000 -2549.16363 0.00000 DYNA PRESS> 0.00000 -1609.15305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324100 UPDECI: Nonbond update at step 1324120 UPDECI: Nonbond update at step 1324140 UPDECI: Nonbond update at step 1324160 UPDECI: Nonbond update at step 1324180 DYNA> 1324200 2648.40000 -3809.36568 2059.81036 -5869.17603 301.89128 DYNA PROP> 21.05176 -3788.37932 2117.50053 20.98635 1707.73778 DYNA INTERN> 649.37778 907.98363 0.00000 373.87806 309.95215 DYNA EXTERN> -1833.58490 -3727.70189 0.00000 -2549.08087 0.00000 DYNA PRESS> 0.00000 -1138.49185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1324200 2648.40000 -3809.36568 2059.81036 -5869.17603 301.89128 DYNA PROP> 21.05176 -3788.55521 2117.50053 20.81047 1707.73778 DYNA INTERN> 649.37778 907.98363 0.00000 373.87806 309.95215 DYNA EXTERN> -1833.58490 -3727.70189 0.00000 -2549.08087 0.00000 DYNA PRESS> 0.00000 -1138.49185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324200 UPDECI: Nonbond update at step 1324220 UPDECI: Nonbond update at step 1324240 UPDECI: Nonbond update at step 1324260 UPDECI: Nonbond update at step 1324280 DYNA> 1324300 2648.60000 -3807.83438 2013.37594 -5821.21033 295.08573 DYNA PROP> 21.30374 -3789.31124 2072.17230 18.52314 3142.24176 DYNA INTERN> 669.69855 934.40071 0.00000 369.52741 313.22221 DYNA EXTERN> -1840.98529 -3715.23306 0.00000 -2551.84085 0.00000 DYNA PRESS> 0.00000 -2094.82784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324300 UPDECI: Nonbond update at step 1324320 UPDECI: Nonbond update at step 1324340 UPDECI: Nonbond update at step 1324360 UPDECI: Nonbond update at step 1324380 DYNA> 1324400 2648.80000 -3811.60888 2106.43145 -5918.04033 308.72420 DYNA PROP> 20.54031 -3789.23760 2161.46189 22.37128 966.42571 DYNA INTERN> 591.30063 951.34363 0.00000 349.49196 296.61969 DYNA EXTERN> -1823.20522 -3723.84689 0.00000 -2559.74414 0.00000 DYNA PRESS> 0.00000 -644.28380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1324400 2648.80000 -3811.60888 2106.43145 -5918.04033 308.72420 DYNA PROP> 20.54031 -3794.40300 2161.46189 17.20588 966.42571 DYNA INTERN> 591.30063 951.34363 0.00000 349.49196 296.61969 DYNA EXTERN> -1823.20522 -3723.84689 0.00000 -2559.74414 0.00000 DYNA PRESS> 0.00000 -644.28380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324400 UPDECI: Nonbond update at step 1324420 UPDECI: Nonbond update at step 1324440 UPDECI: Nonbond update at step 1324460 UPDECI: Nonbond update at step 1324480 DYNA> 1324500 2649.00000 -3807.82295 2006.37541 -5814.19836 294.05972 DYNA PROP> 21.16768 -3789.09809 2064.39705 18.72486 2181.33968 DYNA INTERN> 639.53409 973.79275 0.00000 372.18302 292.79116 DYNA EXTERN> -1817.14734 -3715.37555 0.00000 -2559.97648 0.00000 DYNA PRESS> 0.00000 -1454.22645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324500 UPDECI: Nonbond update at step 1324520 UPDECI: Nonbond update at step 1324540 UPDECI: Nonbond update at step 1324560 UPDECI: Nonbond update at step 1324580 DYNA> 1324600 2649.20000 -3807.64881 2002.60406 -5810.25286 293.50698 DYNA PROP> 21.10629 -3788.33966 2059.80104 19.30914 1533.39937 DYNA INTERN> 664.74702 917.17286 0.00000 380.49909 316.69443 DYNA EXTERN> -1813.11314 -3720.53928 0.00000 -2555.71385 0.00000 DYNA PRESS> 0.00000 -1022.26625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1324600 2649.20000 -3807.64881 2002.60406 -5810.25286 293.50698 DYNA PROP> 21.10629 -3784.25991 2059.80104 23.38890 1533.39937 DYNA INTERN> 664.74702 917.17286 0.00000 380.49909 316.69443 DYNA EXTERN> -1813.11314 -3720.53928 0.00000 -2555.71385 0.00000 DYNA PRESS> 0.00000 -1022.26625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324600 UPDECI: Nonbond update at step 1324620 UPDECI: Nonbond update at step 1324640 UPDECI: Nonbond update at step 1324660 UPDECI: Nonbond update at step 1324680 DYNA> 1324700 2649.40000 -3807.21231 2103.50549 -5910.71780 308.29536 DYNA PROP> 20.97644 -3787.75169 2160.20123 19.46062 2242.54993 DYNA INTERN> 645.61905 912.87893 0.00000 382.03607 279.28752 DYNA EXTERN> -1850.19606 -3729.35270 0.00000 -2550.99061 0.00000 DYNA PRESS> 0.00000 -1495.03329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324700 UPDECI: Nonbond update at step 1324720 UPDECI: Nonbond update at step 1324740 UPDECI: Nonbond update at step 1324760 UPDECI: Nonbond update at step 1324780 DYNA> 1324800 2649.60000 -3808.10942 2049.82791 -5857.93733 300.42823 DYNA PROP> 20.61735 -3786.93108 2105.81924 21.17835 1897.32517 DYNA INTERN> 639.16421 936.96622 0.00000 365.69110 284.09751 DYNA EXTERN> -1839.40244 -3700.51830 0.00000 -2543.93563 0.00000 DYNA PRESS> 0.00000 -1264.88345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1324800 2649.60000 -3808.10942 2049.82791 -5857.93733 300.42823 DYNA PROP> 20.61735 -3788.69926 2105.81924 19.41016 1897.32517 DYNA INTERN> 639.16421 936.96622 0.00000 365.69110 284.09751 DYNA EXTERN> -1839.40244 -3700.51830 0.00000 -2543.93563 0.00000 DYNA PRESS> 0.00000 -1264.88345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324800 UPDECI: Nonbond update at step 1324820 UPDECI: Nonbond update at step 1324840 UPDECI: Nonbond update at step 1324860 UPDECI: Nonbond update at step 1324880 DYNA> 1324900 2649.80000 -3804.60703 2031.02714 -5835.63417 297.67274 DYNA PROP> 21.51122 -3787.08802 2090.75359 17.51902 2469.99756 DYNA INTERN> 679.25502 925.32489 0.00000 395.44708 287.30861 DYNA EXTERN> -1860.36868 -3713.43031 0.00000 -2549.17078 0.00000 DYNA PRESS> 0.00000 -1646.66504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1324900 UPDECI: Nonbond update at step 1324920 UPDECI: Nonbond update at step 1324940 UPDECI: Nonbond update at step 1324960 UPDECI: Nonbond update at step 1324980 DYNA> 1325000 2650.00000 -3805.78128 2022.75778 -5828.53906 296.46076 DYNA PROP> 21.31570 -3786.98652 2081.40389 18.79476 1367.13019 DYNA INTERN> 647.56636 968.20299 0.00000 392.71269 284.99498 DYNA EXTERN> -1836.27088 -3731.32015 0.00000 -2554.42505 0.00000 DYNA PRESS> 0.00000 -911.42013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2650.00000 -3807.59320 2026.45827 -5834.05147 297.00311 AVER PROP> 21.16552 -3788.23714 2084.51203 19.35607 2134.26286 AVER INTERN> 662.54750 944.06862 0.00000 373.59261 298.57540 AVER EXTERN> -1839.19947 -3720.86187 0.00000 -2552.77426 0.00000 AVER PRESS> 0.00000 -1422.84191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2650.00000 1.34507 25.04371 25.67822 3.67047 FLUC PROP> 0.23465 0.85517 24.54363 1.11719 770.03145 FLUC INTERN> 17.65159 19.41853 0.00000 12.93560 11.31904 FLUC EXTERN> 17.02890 16.79339 0.00000 5.77996 0.00000 FLUC PRESS> 0.00000 513.35430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.06074315E-03 2.06074315E-03 E AT STEP 0 : -3789.2685 -3789.2685 CORR. COEFFICIENT : 0.69563076 0.69563076 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1325000 2650.00000 -3805.78128 2022.75778 -5828.53906 296.46076 DYNA PROP> 21.31570 -3778.70366 2081.40389 27.07761 1367.13019 DYNA INTERN> 647.56636 968.20299 0.00000 392.71269 284.99498 DYNA EXTERN> -1836.27088 -3731.32015 0.00000 -2554.42505 0.00000 DYNA PRESS> 0.00000 -911.42013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325000 UPDECI: Nonbond update at step 1325020 UPDECI: Nonbond update at step 1325040 UPDECI: Nonbond update at step 1325060 UPDECI: Nonbond update at step 1325080 DYNA> 1325100 2650.20000 -3805.66101 1981.63871 -5787.29973 290.43424 DYNA PROP> 21.33281 -3786.71605 2040.68730 18.94497 2464.01456 DYNA INTERN> 680.02944 961.96833 0.00000 409.46295 297.21860 DYNA EXTERN> -1833.22170 -3778.08570 0.00000 -2524.67165 0.00000 DYNA PRESS> 0.00000 -1642.67637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325100 UPDECI: Nonbond update at step 1325120 UPDECI: Nonbond update at step 1325140 UPDECI: Nonbond update at step 1325160 UPDECI: Nonbond update at step 1325180 DYNA> 1325200 2650.40000 -3805.21106 2032.63758 -5837.84865 297.90877 DYNA PROP> 21.20653 -3786.69546 2091.72013 18.51561 2022.92529 DYNA INTERN> 663.13822 951.02676 0.00000 396.05498 318.66462 DYNA EXTERN> -1833.05605 -3813.14323 0.00000 -2520.53395 0.00000 DYNA PRESS> 0.00000 -1348.61686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1325200 2650.40000 -3805.21106 2032.63758 -5837.84865 297.90877 DYNA PROP> 21.20653 -3790.99580 2091.72013 14.21527 2022.92529 DYNA INTERN> 663.13822 951.02676 0.00000 396.05498 318.66462 DYNA EXTERN> -1833.05605 -3813.14323 0.00000 -2520.53395 0.00000 DYNA PRESS> 0.00000 -1348.61686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325200 UPDECI: Nonbond update at step 1325220 UPDECI: Nonbond update at step 1325240 UPDECI: Nonbond update at step 1325260 UPDECI: Nonbond update at step 1325280 DYNA> 1325300 2650.60000 -3807.67491 2061.61471 -5869.28962 302.15573 DYNA PROP> 20.84603 -3786.61359 2118.31256 21.06133 2764.87482 DYNA INTERN> 652.95856 939.97203 0.00000 404.50474 296.47593 DYNA EXTERN> -1894.70614 -3731.22329 0.00000 -2537.27145 0.00000 DYNA PRESS> 0.00000 -1843.24988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325300 UPDECI: Nonbond update at step 1325320 UPDECI: Nonbond update at step 1325340 UPDECI: Nonbond update at step 1325360 UPDECI: Nonbond update at step 1325380 DYNA> 1325400 2650.80000 -3805.37497 2045.60433 -5850.97931 299.80921 DYNA PROP> 21.08694 -3786.83641 2104.48956 18.53857 1645.88576 DYNA INTERN> 659.00717 945.99569 0.00000 376.35246 302.18295 DYNA EXTERN> -1863.10925 -3745.61604 0.00000 -2525.79230 0.00000 DYNA PRESS> 0.00000 -1097.25717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1325400 2650.80000 -3805.37497 2045.60433 -5850.97931 299.80921 DYNA PROP> 21.08694 -3794.38100 2104.48956 10.99398 1645.88576 DYNA INTERN> 659.00717 945.99569 0.00000 376.35246 302.18295 DYNA EXTERN> -1863.10925 -3745.61604 0.00000 -2525.79230 0.00000 DYNA PRESS> 0.00000 -1097.25717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325400 UPDECI: Nonbond update at step 1325420 UPDECI: Nonbond update at step 1325440 UPDECI: Nonbond update at step 1325460 UPDECI: Nonbond update at step 1325480 DYNA> 1325500 2651.00000 -3806.31336 2068.58444 -5874.89780 303.17724 DYNA PROP> 20.84140 -3786.27339 2125.82746 20.03997 1774.01598 DYNA INTERN> 634.56381 936.24813 0.00000 388.74858 295.36760 DYNA EXTERN> -1868.95915 -3733.43081 0.00000 -2527.43597 0.00000 DYNA PRESS> 0.00000 -1182.67732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325500 UPDECI: Nonbond update at step 1325520 UPDECI: Nonbond update at step 1325540 UPDECI: Nonbond update at step 1325560 UPDECI: Nonbond update at step 1325580 DYNA> 1325600 2651.20000 -3802.83605 2018.74342 -5821.57947 295.87240 DYNA PROP> 21.41084 -3786.04027 2078.83748 16.79578 2640.11107 DYNA INTERN> 672.45550 967.96324 0.00000 381.98097 284.95011 DYNA EXTERN> -1869.82011 -3738.41624 0.00000 -2520.69294 0.00000 DYNA PRESS> 0.00000 -1760.07405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1325600 2651.20000 -3802.83605 2018.74342 -5821.57947 295.87240 DYNA PROP> 21.41084 -3780.62238 2078.83748 22.21367 2640.11107 DYNA INTERN> 672.45550 967.96324 0.00000 381.98097 284.95011 DYNA EXTERN> -1869.82011 -3738.41624 0.00000 -2520.69294 0.00000 DYNA PRESS> 0.00000 -1760.07405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325600 UPDECI: Nonbond update at step 1325620 UPDECI: Nonbond update at step 1325640 UPDECI: Nonbond update at step 1325660 UPDECI: Nonbond update at step 1325680 DYNA> 1325700 2651.40000 -3803.92285 2024.00751 -5827.93036 296.64392 DYNA PROP> 21.09223 -3785.03326 2081.98713 18.88959 1537.82531 DYNA INTERN> 656.84749 930.38836 0.00000 369.01183 311.95874 DYNA EXTERN> -1833.53008 -3749.91485 0.00000 -2512.69185 0.00000 DYNA PRESS> 0.00000 -1025.21687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325700 UPDECI: Nonbond update at step 1325720 UPDECI: Nonbond update at step 1325740 UPDECI: Nonbond update at step 1325760 UPDECI: Nonbond update at step 1325780 DYNA> 1325800 2651.60000 -3804.37152 2024.25384 -5828.62536 296.68003 DYNA PROP> 21.02960 -3785.17815 2081.72792 19.19336 2026.57868 DYNA INTERN> 654.12449 936.64599 0.00000 387.30167 320.63051 DYNA EXTERN> -1877.17679 -3716.53009 0.00000 -2533.62115 0.00000 DYNA PRESS> 0.00000 -1351.05245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1325800 2651.60000 -3804.37152 2024.25384 -5828.62536 296.68003 DYNA PROP> 21.02960 -3788.55191 2081.72792 15.81961 2026.57868 DYNA INTERN> 654.12449 936.64599 0.00000 387.30167 320.63051 DYNA EXTERN> -1877.17679 -3716.53009 0.00000 -2533.62115 0.00000 DYNA PRESS> 0.00000 -1351.05245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325800 UPDECI: Nonbond update at step 1325820 UPDECI: Nonbond update at step 1325840 UPDECI: Nonbond update at step 1325860 UPDECI: Nonbond update at step 1325880 DYNA> 1325900 2651.80000 -3805.20914 2031.97846 -5837.18759 297.81217 DYNA PROP> 20.90091 -3785.20139 2088.83045 20.00774 3836.40136 DYNA INTERN> 669.23004 931.64940 0.00000 364.91990 320.07773 DYNA EXTERN> -1865.81332 -3726.90640 0.00000 -2530.34493 0.00000 DYNA PRESS> 0.00000 -2557.60091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1325900 UPDECI: Nonbond update at step 1325920 UPDECI: Nonbond update at step 1325940 UPDECI: Nonbond update at step 1325960 UPDECI: Nonbond update at step 1325980 DYNA> 1326000 2652.00000 -3804.37262 2010.94822 -5815.32085 294.72992 DYNA PROP> 21.02899 -3785.77443 2068.93523 18.59820 2602.33879 DYNA INTERN> 663.48132 951.57769 0.00000 391.34299 276.71059 DYNA EXTERN> -1847.64432 -3712.49006 0.00000 -2538.29905 0.00000 DYNA PRESS> 0.00000 -1734.89253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2652.00000 -3805.42439 2037.12926 -5842.55365 298.56708 AVER PROP> 21.13590 -3786.06693 2095.20354 19.35746 2055.76340 AVER INTERN> 661.07377 937.86660 0.00000 384.77173 301.69997 AVER EXTERN> -1855.90500 -3744.94895 0.00000 -2527.11177 0.00000 AVER PRESS> 0.00000 -1370.50893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2652.00000 1.27904 25.93637 26.54601 3.80130 FLUC PROP> 0.22164 0.70298 25.38806 1.11926 665.28029 FLUC INTERN> 18.09018 20.64689 0.00000 12.33141 11.83515 FLUC EXTERN> 17.39455 22.97378 0.00000 7.77798 0.00000 FLUC PRESS> 0.00000 443.52020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.01167478E-03 2.01167478E-03 E AT STEP 0 : -3787.0738 -3787.0738 CORR. COEFFICIENT : 0.82608672 0.82608672 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1326000 2652.00000 -3804.37262 2010.94822 -5815.32085 294.72992 DYNA PROP> 21.02899 -3778.65068 2068.93523 25.72194 2602.33879 DYNA INTERN> 663.48132 951.57769 0.00000 391.34299 276.71059 DYNA EXTERN> -1847.64432 -3712.49006 0.00000 -2538.29905 0.00000 DYNA PRESS> 0.00000 -1734.89253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326000 UPDECI: Nonbond update at step 1326020 UPDECI: Nonbond update at step 1326040 UPDECI: Nonbond update at step 1326060 UPDECI: Nonbond update at step 1326080 DYNA> 1326100 2652.20000 -3802.76367 2019.07375 -5821.83741 295.92082 DYNA PROP> 21.13289 -3785.25218 2077.53408 17.51149 2690.85203 DYNA INTERN> 668.36419 953.27572 0.00000 381.33093 296.85254 DYNA EXTERN> -1868.78101 -3714.62815 0.00000 -2538.25163 0.00000 DYNA PRESS> 0.00000 -1793.90135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326100 UPDECI: Nonbond update at step 1326120 UPDECI: Nonbond update at step 1326140 UPDECI: Nonbond update at step 1326160 UPDECI: Nonbond update at step 1326180 DYNA> 1326200 2652.40000 -3803.55144 2051.63539 -5855.18683 300.69314 DYNA PROP> 20.87636 -3784.01974 2109.07116 19.53170 3570.78634 DYNA INTERN> 647.23600 960.00865 0.00000 362.55355 291.17710 DYNA EXTERN> -1870.90461 -3719.30093 0.00000 -2525.95659 0.00000 DYNA PRESS> 0.00000 -2380.52423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1326200 2652.40000 -3803.55144 2051.63539 -5855.18683 300.69314 DYNA PROP> 20.87636 -3785.51275 2109.07116 18.03870 3570.78634 DYNA INTERN> 647.23600 960.00865 0.00000 362.55355 291.17710 DYNA EXTERN> -1870.90461 -3719.30093 0.00000 -2525.95659 0.00000 DYNA PRESS> 0.00000 -2380.52423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326200 UPDECI: Nonbond update at step 1326220 UPDECI: Nonbond update at step 1326240 UPDECI: Nonbond update at step 1326260 UPDECI: Nonbond update at step 1326280 DYNA> 1326300 2652.60000 -3803.99331 2064.00240 -5867.99571 302.50568 DYNA PROP> 20.93303 -3783.61375 2121.19870 20.37956 1414.27498 DYNA INTERN> 673.59239 914.79478 0.00000 366.75081 289.25063 DYNA EXTERN> -1890.14142 -3703.26753 0.00000 -2518.97538 0.00000 DYNA PRESS> 0.00000 -942.84999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326300 UPDECI: Nonbond update at step 1326320 UPDECI: Nonbond update at step 1326340 UPDECI: Nonbond update at step 1326360 UPDECI: Nonbond update at step 1326380 DYNA> 1326400 2652.80000 -3803.54052 2054.89797 -5858.43849 301.17131 DYNA PROP> 21.01219 -3783.67311 2112.41418 19.86741 2899.22622 DYNA INTERN> 652.62460 928.19040 0.00000 362.76512 300.84454 DYNA EXTERN> -1887.98951 -3689.65542 0.00000 -2525.21822 0.00000 DYNA PRESS> 0.00000 -1932.81748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1326400 2652.80000 -3803.54052 2054.89797 -5858.43849 301.17131 DYNA PROP> 21.01219 -3792.14426 2112.41418 11.39626 2899.22622 DYNA INTERN> 652.62460 928.19040 0.00000 362.76512 300.84454 DYNA EXTERN> -1887.98951 -3689.65542 0.00000 -2525.21822 0.00000 DYNA PRESS> 0.00000 -1932.81748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326400 UPDECI: Nonbond update at step 1326420 UPDECI: Nonbond update at step 1326440 UPDECI: Nonbond update at step 1326460 UPDECI: Nonbond update at step 1326480 DYNA> 1326500 2653.00000 -3804.07892 2057.63425 -5861.71317 301.57235 DYNA PROP> 20.99828 -3783.82056 2115.18252 20.25837 1878.96088 DYNA INTERN> 637.83585 984.40686 0.00000 379.30493 278.28187 DYNA EXTERN> -1893.45504 -3726.55398 0.00000 -2521.53365 0.00000 DYNA PRESS> 0.00000 -1252.64058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326500 UPDECI: Nonbond update at step 1326520 UPDECI: Nonbond update at step 1326540 UPDECI: Nonbond update at step 1326560 UPDECI: Nonbond update at step 1326580 DYNA> 1326600 2653.20000 -3802.39035 2051.71160 -5854.10195 300.70431 DYNA PROP> 21.24319 -3783.11686 2109.55418 19.27348 2457.78629 DYNA INTERN> 682.04412 932.70804 0.00000 372.95335 304.00370 DYNA EXTERN> -1881.43650 -3758.49787 0.00000 -2505.87678 0.00000 DYNA PRESS> 0.00000 -1638.52419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1326600 2653.20000 -3802.39035 2051.71160 -5854.10195 300.70431 DYNA PROP> 21.24319 -3777.32452 2109.55418 25.06582 2457.78629 DYNA INTERN> 682.04412 932.70804 0.00000 372.95335 304.00370 DYNA EXTERN> -1881.43650 -3758.49787 0.00000 -2505.87678 0.00000 DYNA PRESS> 0.00000 -1638.52419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326600 UPDECI: Nonbond update at step 1326620 UPDECI: Nonbond update at step 1326640 UPDECI: Nonbond update at step 1326660 UPDECI: Nonbond update at step 1326680 DYNA> 1326700 2653.40000 -3801.90059 2025.49537 -5827.39596 296.86199 DYNA PROP> 21.18806 -3782.16737 2083.31218 19.73322 858.26769 DYNA INTERN> 661.17061 970.32090 0.00000 393.28411 296.69922 DYNA EXTERN> -1864.69149 -3784.77978 0.00000 -2499.39952 0.00000 DYNA PRESS> 0.00000 -572.17846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326700 UPDECI: Nonbond update at step 1326720 UPDECI: Nonbond update at step 1326740 UPDECI: Nonbond update at step 1326760 UPDECI: Nonbond update at step 1326780 DYNA> 1326800 2653.60000 -3803.51937 2038.21151 -5841.73087 298.72570 DYNA PROP> 20.97478 -3783.32246 2095.24672 20.19691 2504.46679 DYNA INTERN> 642.79773 956.06143 0.00000 372.09778 300.00239 DYNA EXTERN> -1856.88775 -3754.28863 0.00000 -2501.51383 0.00000 DYNA PRESS> 0.00000 -1669.64453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1326800 2653.60000 -3803.51937 2038.21151 -5841.73087 298.72570 DYNA PROP> 20.97478 -3788.25276 2095.24672 15.26660 2504.46679 DYNA INTERN> 642.79773 956.06143 0.00000 372.09778 300.00239 DYNA EXTERN> -1856.88775 -3754.28863 0.00000 -2501.51383 0.00000 DYNA PRESS> 0.00000 -1669.64453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326800 UPDECI: Nonbond update at step 1326820 UPDECI: Nonbond update at step 1326840 UPDECI: Nonbond update at step 1326860 UPDECI: Nonbond update at step 1326880 DYNA> 1326900 2653.80000 -3802.19081 2067.75455 -5869.94536 303.05561 DYNA PROP> 21.18401 -3783.08956 2125.62313 19.10125 2703.81663 DYNA INTERN> 656.69916 935.84800 0.00000 379.27320 277.83487 DYNA EXTERN> -1865.66435 -3744.13485 0.00000 -2509.80138 0.00000 DYNA PRESS> 0.00000 -1802.54442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1326900 UPDECI: Nonbond update at step 1326920 UPDECI: Nonbond update at step 1326940 UPDECI: Nonbond update at step 1326960 UPDECI: Nonbond update at step 1326980 DYNA> 1327000 2654.00000 -3803.18359 2052.69484 -5855.87843 300.84841 DYNA PROP> 21.07862 -3784.07878 2110.78191 19.10482 2129.69367 DYNA INTERN> 652.08971 970.40019 0.00000 360.73847 281.95015 DYNA EXTERN> -1872.34025 -3735.53657 0.00000 -2513.18013 0.00000 DYNA PRESS> 0.00000 -1419.79578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2654.00000 -3802.87222 2037.54520 -5840.41742 298.62804 AVER PROP> 21.08979 -3783.58315 2095.41920 19.28907 2035.34749 AVER INTERN> 657.28760 952.20658 0.00000 374.51749 297.53617 AVER EXTERN> -1871.31558 -3734.91466 0.00000 -2515.73502 0.00000 AVER PRESS> 0.00000 -1356.89833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2654.00000 1.28210 22.97670 23.56437 3.36753 FLUC PROP> 0.21471 0.79205 22.35175 1.15066 810.52392 FLUC INTERN> 16.96280 19.87144 0.00000 13.35931 11.56137 FLUC EXTERN> 18.91180 27.41296 0.00000 11.40796 0.00000 FLUC PRESS> 0.00000 540.34928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.95922078E-03 1.95922078E-03 E AT STEP 0 : -3784.5637 -3784.5637 CORR. COEFFICIENT : 0.71406906 0.71406906 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1327000 2654.00000 -3803.18359 2052.69484 -5855.87843 300.84841 DYNA PROP> 21.07862 -3782.91294 2110.78191 20.27065 2129.69367 DYNA INTERN> 652.08971 970.40019 0.00000 360.73847 281.95015 DYNA EXTERN> -1872.34025 -3735.53657 0.00000 -2513.18013 0.00000 DYNA PRESS> 0.00000 -1419.79578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327000 UPDECI: Nonbond update at step 1327020 UPDECI: Nonbond update at step 1327040 UPDECI: Nonbond update at step 1327060 UPDECI: Nonbond update at step 1327080 DYNA> 1327100 2654.20000 -3803.17576 2044.78102 -5847.95678 299.68854 DYNA PROP> 21.00917 -3783.81681 2102.90839 19.35895 1768.64212 DYNA INTERN> 636.78770 965.60823 0.00000 361.86255 300.39713 DYNA EXTERN> -1883.56275 -3706.97960 0.00000 -2522.07004 0.00000 DYNA PRESS> 0.00000 -1179.09475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327100 UPDECI: Nonbond update at step 1327120 UPDECI: Nonbond update at step 1327140 UPDECI: Nonbond update at step 1327160 UPDECI: Nonbond update at step 1327180 DYNA> 1327200 2654.40000 -3801.61860 2033.74135 -5835.35995 298.07054 DYNA PROP> 21.34652 -3784.12123 2093.52770 17.49737 2385.90642 DYNA INTERN> 650.01236 965.20972 0.00000 393.21302 315.76744 DYNA EXTERN> -1887.99401 -3747.29313 0.00000 -2524.27535 0.00000 DYNA PRESS> 0.00000 -1590.60428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1327200 2654.40000 -3801.61860 2033.74135 -5835.35995 298.07054 DYNA PROP> 21.34652 -3781.11363 2093.52770 20.50497 2385.90642 DYNA INTERN> 650.01236 965.20972 0.00000 393.21302 315.76744 DYNA EXTERN> -1887.99401 -3747.29313 0.00000 -2524.27535 0.00000 DYNA PRESS> 0.00000 -1590.60428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327200 UPDECI: Nonbond update at step 1327220 UPDECI: Nonbond update at step 1327240 UPDECI: Nonbond update at step 1327260 UPDECI: Nonbond update at step 1327280 DYNA> 1327300 2654.60000 -3804.28264 2041.46512 -5845.74776 299.20256 DYNA PROP> 21.03825 -3784.11970 2098.71757 20.16294 2740.45429 DYNA INTERN> 659.44389 960.02562 0.00000 390.30175 283.87618 DYNA EXTERN> -1863.46379 -3738.34202 0.00000 -2537.58938 0.00000 DYNA PRESS> 0.00000 -1826.96953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327300 UPDECI: Nonbond update at step 1327320 UPDECI: Nonbond update at step 1327340 UPDECI: Nonbond update at step 1327360 UPDECI: Nonbond update at step 1327380 DYNA> 1327400 2654.80000 -3802.67041 2037.05401 -5839.72441 298.55605 DYNA PROP> 21.20070 -3784.52859 2095.68884 18.14182 1172.37425 DYNA INTERN> 663.22274 938.69303 0.00000 382.17401 291.07660 DYNA EXTERN> -1862.74603 -3723.80201 0.00000 -2528.34275 0.00000 DYNA PRESS> 0.00000 -781.58283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1327400 2654.80000 -3802.67041 2037.05401 -5839.72441 298.55605 DYNA PROP> 21.20070 -3793.54876 2095.68884 9.12164 1172.37425 DYNA INTERN> 663.22274 938.69303 0.00000 382.17401 291.07660 DYNA EXTERN> -1862.74603 -3723.80201 0.00000 -2528.34275 0.00000 DYNA PRESS> 0.00000 -781.58283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327400 UPDECI: Nonbond update at step 1327420 UPDECI: Nonbond update at step 1327440 UPDECI: Nonbond update at step 1327460 UPDECI: Nonbond update at step 1327480 DYNA> 1327500 2655.00000 -3803.87423 2060.06185 -5863.93607 301.92814 DYNA PROP> 21.01028 -3783.56241 2116.82913 20.31182 2870.15303 DYNA INTERN> 664.99970 916.04310 0.00000 372.79799 290.90791 DYNA EXTERN> -1838.24526 -3744.46468 0.00000 -2525.97484 0.00000 DYNA PRESS> 0.00000 -1913.43536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327500 UPDECI: Nonbond update at step 1327520 UPDECI: Nonbond update at step 1327540 UPDECI: Nonbond update at step 1327560 UPDECI: Nonbond update at step 1327580 DYNA> 1327600 2655.20000 -3802.12520 2014.77762 -5816.90282 295.29117 DYNA PROP> 21.39314 -3784.35454 2074.32084 17.77066 2280.96517 DYNA INTERN> 677.67523 960.72804 0.00000 370.12621 291.79075 DYNA EXTERN> -1863.04562 -3720.87217 0.00000 -2533.30526 0.00000 DYNA PRESS> 0.00000 -1520.64345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1327600 2655.20000 -3802.12520 2014.77762 -5816.90282 295.29117 DYNA PROP> 21.39314 -3777.84490 2074.32084 24.28030 2280.96517 DYNA INTERN> 677.67523 960.72804 0.00000 370.12621 291.79075 DYNA EXTERN> -1863.04562 -3720.87217 0.00000 -2533.30526 0.00000 DYNA PRESS> 0.00000 -1520.64345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327600 UPDECI: Nonbond update at step 1327620 UPDECI: Nonbond update at step 1327640 UPDECI: Nonbond update at step 1327660 UPDECI: Nonbond update at step 1327680 DYNA> 1327700 2655.40000 -3803.84392 2041.14307 -5844.98700 299.15536 DYNA PROP> 21.28109 -3784.21910 2099.09602 19.62482 2288.10860 DYNA INTERN> 657.87303 935.20017 0.00000 397.57198 289.60755 DYNA EXTERN> -1820.56933 -3770.27163 0.00000 -2534.39875 0.00000 DYNA PRESS> 0.00000 -1525.40573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327700 UPDECI: Nonbond update at step 1327720 UPDECI: Nonbond update at step 1327740 UPDECI: Nonbond update at step 1327760 UPDECI: Nonbond update at step 1327780 DYNA> 1327800 2655.60000 -3802.04890 2058.90962 -5860.95852 301.75927 DYNA PROP> 21.26373 -3783.19424 2117.41212 18.85466 2040.64964 DYNA INTERN> 648.04486 926.85148 0.00000 377.07101 321.19448 DYNA EXTERN> -1868.80166 -3749.47648 0.00000 -2515.84221 0.00000 DYNA PRESS> 0.00000 -1360.43309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1327800 2655.60000 -3802.04890 2058.90962 -5860.95852 301.75927 DYNA PROP> 21.26373 -3782.15204 2117.41212 19.89686 2040.64964 DYNA INTERN> 648.04486 926.85148 0.00000 377.07101 321.19448 DYNA EXTERN> -1868.80166 -3749.47648 0.00000 -2515.84221 0.00000 DYNA PRESS> 0.00000 -1360.43309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327800 UPDECI: Nonbond update at step 1327820 UPDECI: Nonbond update at step 1327840 UPDECI: Nonbond update at step 1327860 UPDECI: Nonbond update at step 1327880 DYNA> 1327900 2655.80000 -3800.71784 2017.58543 -5818.30327 295.70269 DYNA PROP> 21.49224 -3782.55224 2076.94721 18.16560 2190.78698 DYNA INTERN> 671.15516 957.50431 0.00000 366.76001 303.36551 DYNA EXTERN> -1871.72910 -3730.24740 0.00000 -2515.11176 0.00000 DYNA PRESS> 0.00000 -1460.52466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1327900 UPDECI: Nonbond update at step 1327920 UPDECI: Nonbond update at step 1327940 UPDECI: Nonbond update at step 1327960 UPDECI: Nonbond update at step 1327980 DYNA> 1328000 2656.00000 -3802.25346 2060.64421 -5862.89766 302.01350 DYNA PROP> 20.98286 -3782.17834 2118.04857 20.07512 2070.29809 DYNA INTERN> 635.67446 953.07015 0.00000 365.04529 300.13736 DYNA EXTERN> -1868.66847 -3734.53968 0.00000 -2513.61677 0.00000 DYNA PRESS> 0.00000 -1380.19873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2656.00000 -3803.03109 2033.95474 -5836.98583 298.10182 AVER PROP> 21.15589 -3783.68096 2092.00531 19.35012 2155.97045 AVER INTERN> 659.25559 949.20549 0.00000 375.76869 297.42573 AVER EXTERN> -1862.60042 -3730.48935 0.00000 -2525.55156 0.00000 AVER PRESS> 0.00000 -1437.31363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2656.00000 1.21247 23.28025 23.85955 3.41202 FLUC PROP> 0.21323 0.67355 22.68639 1.10394 688.04906 FLUC INTERN> 17.44255 20.06333 0.00000 11.59418 11.76237 FLUC EXTERN> 18.89929 18.14407 0.00000 8.28578 0.00000 FLUC PRESS> 0.00000 458.69937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44729048E-03 1.44729048E-03 E AT STEP 0 : -3784.4053 -3784.4053 CORR. COEFFICIENT : 0.62028790 0.62028790 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1328000 2656.00000 -3802.25346 2060.64421 -5862.89766 302.01350 DYNA PROP> 20.98286 -3782.17299 2118.04857 20.08047 2070.29809 DYNA INTERN> 635.67446 953.07015 0.00000 365.04529 300.13736 DYNA EXTERN> -1868.66847 -3734.53968 0.00000 -2513.61677 0.00000 DYNA PRESS> 0.00000 -1380.19873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328000 UPDECI: Nonbond update at step 1328020 UPDECI: Nonbond update at step 1328040 UPDECI: Nonbond update at step 1328060 UPDECI: Nonbond update at step 1328080 DYNA> 1328100 2656.20000 -3801.70649 2038.75776 -5840.46425 298.80576 DYNA PROP> 21.35738 -3782.40814 2096.60889 19.29835 2214.69654 DYNA INTERN> 698.48334 903.00630 0.00000 382.27452 310.50266 DYNA EXTERN> -1862.74090 -3760.94308 0.00000 -2511.04709 0.00000 DYNA PRESS> 0.00000 -1476.46436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328100 UPDECI: Nonbond update at step 1328120 UPDECI: Nonbond update at step 1328140 UPDECI: Nonbond update at step 1328160 UPDECI: Nonbond update at step 1328180 DYNA> 1328200 2656.40000 -3802.48312 2072.91051 -5875.39363 303.81128 DYNA PROP> 21.15230 -3783.04586 2130.76077 19.43725 1673.83445 DYNA INTERN> 639.80770 918.40161 0.00000 387.87545 284.12452 DYNA EXTERN> -1822.65635 -3761.92846 0.00000 -2521.01809 0.00000 DYNA PRESS> 0.00000 -1115.88963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1328200 2656.40000 -3802.48312 2072.91051 -5875.39363 303.81128 DYNA PROP> 21.15230 -3780.46706 2130.76077 22.01605 1673.83445 DYNA INTERN> 639.80770 918.40161 0.00000 387.87545 284.12452 DYNA EXTERN> -1822.65635 -3761.92846 0.00000 -2521.01809 0.00000 DYNA PRESS> 0.00000 -1115.88963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328200 UPDECI: Nonbond update at step 1328220 UPDECI: Nonbond update at step 1328240 UPDECI: Nonbond update at step 1328260 UPDECI: Nonbond update at step 1328280 DYNA> 1328300 2656.60000 -3802.76827 2044.46707 -5847.23534 299.64253 DYNA PROP> 21.10334 -3783.50768 2102.32689 19.26059 1924.12165 DYNA INTERN> 653.88578 950.43059 0.00000 388.13437 294.13488 DYNA EXTERN> -1861.04175 -3743.75191 0.00000 -2529.02730 0.00000 DYNA PRESS> 0.00000 -1282.74776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328300 UPDECI: Nonbond update at step 1328320 UPDECI: Nonbond update at step 1328340 UPDECI: Nonbond update at step 1328360 UPDECI: Nonbond update at step 1328380 DYNA> 1328400 2656.80000 -3802.78356 2008.72249 -5811.50606 294.40371 DYNA PROP> 21.06021 -3783.30356 2066.40990 19.48000 1799.69619 DYNA INTERN> 639.51778 949.45246 0.00000 384.83177 332.94066 DYNA EXTERN> -1867.94935 -3714.98080 0.00000 -2535.31858 0.00000 DYNA PRESS> 0.00000 -1199.79746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1328400 2656.80000 -3802.78356 2008.72249 -5811.50606 294.40371 DYNA PROP> 21.06021 -3778.08163 2066.40990 24.70193 1799.69619 DYNA INTERN> 639.51778 949.45246 0.00000 384.83177 332.94066 DYNA EXTERN> -1867.94935 -3714.98080 0.00000 -2535.31858 0.00000 DYNA PRESS> 0.00000 -1199.79746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328400 UPDECI: Nonbond update at step 1328420 UPDECI: Nonbond update at step 1328440 UPDECI: Nonbond update at step 1328460 UPDECI: Nonbond update at step 1328480 DYNA> 1328500 2657.00000 -3802.14337 2010.44268 -5812.58606 294.65583 DYNA PROP> 21.33661 -3783.49259 2069.59672 18.65078 1867.98500 DYNA INTERN> 673.26934 941.01126 0.00000 362.38079 282.43956 DYNA EXTERN> -1810.42652 -3720.67281 0.00000 -2540.58766 0.00000 DYNA PRESS> 0.00000 -1245.32334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328500 UPDECI: Nonbond update at step 1328520 UPDECI: Nonbond update at step 1328540 UPDECI: Nonbond update at step 1328560 UPDECI: Nonbond update at step 1328580 DYNA> 1328600 2657.20000 -3804.01110 2028.40680 -5832.41790 297.28869 DYNA PROP> 20.85516 -3782.37644 2084.40344 21.63466 1885.64305 DYNA INTERN> 653.00121 945.30029 0.00000 384.97789 315.33263 DYNA EXTERN> -1853.64481 -3747.99769 0.00000 -2529.38742 0.00000 DYNA PRESS> 0.00000 -1257.09537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1328600 2657.20000 -3804.01110 2028.40680 -5832.41790 297.28869 DYNA PROP> 20.85516 -3781.00558 2084.40344 23.00552 1885.64305 DYNA INTERN> 653.00121 945.30029 0.00000 384.97789 315.33263 DYNA EXTERN> -1853.64481 -3747.99769 0.00000 -2529.38742 0.00000 DYNA PRESS> 0.00000 -1257.09537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328600 UPDECI: Nonbond update at step 1328620 UPDECI: Nonbond update at step 1328640 UPDECI: Nonbond update at step 1328660 UPDECI: Nonbond update at step 1328680 DYNA> 1328700 2657.40000 -3801.69403 2033.16623 -5834.86026 297.98625 DYNA PROP> 21.39454 -3782.97999 2091.99429 18.71404 2606.50100 DYNA INTERN> 685.06304 920.16139 0.00000 365.27466 277.86535 DYNA EXTERN> -1849.70028 -3709.19495 0.00000 -2524.32948 0.00000 DYNA PRESS> 0.00000 -1737.66733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328700 UPDECI: Nonbond update at step 1328720 UPDECI: Nonbond update at step 1328740 UPDECI: Nonbond update at step 1328760 UPDECI: Nonbond update at step 1328780 DYNA> 1328800 2657.60000 -3802.51341 2046.29783 -5848.81125 299.91085 DYNA PROP> 21.12602 -3782.98851 2103.77995 19.52490 2068.59554 DYNA INTERN> 668.15981 923.78476 0.00000 379.85494 297.10715 DYNA EXTERN> -1878.93142 -3708.88533 0.00000 -2529.90116 0.00000 DYNA PRESS> 0.00000 -1379.06369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1328800 2657.60000 -3802.51341 2046.29783 -5848.81125 299.91085 DYNA PROP> 21.12602 -3784.73583 2103.77995 17.77758 2068.59554 DYNA INTERN> 668.15981 923.78476 0.00000 379.85494 297.10715 DYNA EXTERN> -1878.93142 -3708.88533 0.00000 -2529.90116 0.00000 DYNA PRESS> 0.00000 -1379.06369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328800 UPDECI: Nonbond update at step 1328820 UPDECI: Nonbond update at step 1328840 UPDECI: Nonbond update at step 1328860 UPDECI: Nonbond update at step 1328880 DYNA> 1328900 2657.80000 -3799.19083 1966.32863 -5765.51946 288.19035 DYNA PROP> 21.66671 -3782.36498 2026.39384 16.82585 2883.43440 DYNA INTERN> 694.00390 948.86007 0.00000 400.61033 304.68967 DYNA EXTERN> -1869.85413 -3707.61523 0.00000 -2536.21407 0.00000 DYNA PRESS> 0.00000 -1922.28960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1328900 UPDECI: Nonbond update at step 1328920 UPDECI: Nonbond update at step 1328940 UPDECI: Nonbond update at step 1328960 UPDECI: Nonbond update at step 1328980 DYNA> 1329000 2658.00000 -3800.43637 2045.07522 -5845.51159 299.73166 DYNA PROP> 21.10978 -3781.30007 2103.02143 19.13630 1123.72287 DYNA INTERN> 676.28117 937.78222 0.00000 369.67634 300.51872 DYNA EXTERN> -1857.08046 -3742.75716 0.00000 -2529.93241 0.00000 DYNA PRESS> 0.00000 -749.14858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2658.00000 -3802.14990 2032.30562 -5834.45553 297.86012 AVER PROP> 21.14757 -3782.83815 2090.24132 19.31175 2060.47704 AVER INTERN> 661.09267 940.47529 0.00000 374.67400 301.04198 AVER EXTERN> -1858.98439 -3724.54728 0.00000 -2528.20779 0.00000 AVER PRESS> 0.00000 -1373.65136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2658.00000 1.30401 25.18036 25.98515 3.69050 FLUC PROP> 0.24025 0.55526 24.41514 1.28782 729.63232 FLUC INTERN> 18.69775 23.89199 0.00000 12.68601 12.22229 FLUC EXTERN> 20.90908 19.30677 0.00000 8.64346 0.00000 FLUC PRESS> 0.00000 486.42154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.80866095E-04 6.80866095E-04 E AT STEP 0 : -3783.1789 -3783.1789 CORR. COEFFICIENT : 0.35397575 0.35397575 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1329000 2658.00000 -3800.43637 2045.07522 -5845.51159 299.73166 DYNA PROP> 21.10978 -3778.25316 2103.02143 22.18321 1123.72287 DYNA INTERN> 676.28117 937.78222 0.00000 369.67634 300.51872 DYNA EXTERN> -1857.08046 -3742.75716 0.00000 -2529.93241 0.00000 DYNA PRESS> 0.00000 -749.14858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329000 UPDECI: Nonbond update at step 1329020 UPDECI: Nonbond update at step 1329040 UPDECI: Nonbond update at step 1329060 UPDECI: Nonbond update at step 1329080 DYNA> 1329100 2658.20000 -3801.12086 2004.84984 -5805.97070 293.83612 DYNA PROP> 21.34106 -3781.86569 2063.40172 19.25517 2562.10720 DYNA INTERN> 670.69456 929.90665 0.00000 395.42103 292.77556 DYNA EXTERN> -1867.24074 -3700.40094 0.00000 -2527.12681 0.00000 DYNA PRESS> 0.00000 -1708.07146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329100 UPDECI: Nonbond update at step 1329120 UPDECI: Nonbond update at step 1329140 UPDECI: Nonbond update at step 1329160 UPDECI: Nonbond update at step 1329180 DYNA> 1329200 2658.40000 -3804.77864 2069.82927 -5874.60791 303.35968 DYNA PROP> 20.74749 -3782.30626 2125.52592 22.47238 3703.07149 DYNA INTERN> 652.64848 949.81710 0.00000 377.36553 326.54638 DYNA EXTERN> -1886.25870 -3755.80795 0.00000 -2538.91874 0.00000 DYNA PRESS> 0.00000 -2468.71433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1329200 2658.40000 -3804.77864 2069.82927 -5874.60791 303.35968 DYNA PROP> 20.74749 -3791.43921 2125.52592 13.33943 3703.07149 DYNA INTERN> 652.64848 949.81710 0.00000 377.36553 326.54638 DYNA EXTERN> -1886.25870 -3755.80795 0.00000 -2538.91874 0.00000 DYNA PRESS> 0.00000 -2468.71433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329200 UPDECI: Nonbond update at step 1329220 UPDECI: Nonbond update at step 1329240 UPDECI: Nonbond update at step 1329260 UPDECI: Nonbond update at step 1329280 DYNA> 1329300 2658.60000 -3803.81584 2045.94756 -5849.76340 299.85951 DYNA PROP> 20.98884 -3783.40668 2103.05502 20.40916 518.28549 DYNA INTERN> 650.30779 952.97283 0.00000 360.16667 296.03371 DYNA EXTERN> -1820.78986 -3739.00173 0.00000 -2549.45281 0.00000 DYNA PRESS> 0.00000 -345.52366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329300 UPDECI: Nonbond update at step 1329320 UPDECI: Nonbond update at step 1329340 UPDECI: Nonbond update at step 1329360 UPDECI: Nonbond update at step 1329380 DYNA> 1329400 2658.80000 -3802.23493 2030.44391 -5832.67884 297.58726 DYNA PROP> 21.20821 -3782.69523 2088.36342 19.53970 2568.01779 DYNA INTERN> 671.84801 940.35606 0.00000 391.11384 306.45905 DYNA EXTERN> -1841.91832 -3754.76016 0.00000 -2545.77731 0.00000 DYNA PRESS> 0.00000 -1712.01186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1329400 2658.80000 -3802.23493 2030.44391 -5832.67884 297.58726 DYNA PROP> 21.20821 -3778.86256 2088.36342 23.37237 2568.01779 DYNA INTERN> 671.84801 940.35606 0.00000 391.11384 306.45905 DYNA EXTERN> -1841.91832 -3754.76016 0.00000 -2545.77731 0.00000 DYNA PRESS> 0.00000 -1712.01186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329400 UPDECI: Nonbond update at step 1329420 UPDECI: Nonbond update at step 1329440 UPDECI: Nonbond update at step 1329460 UPDECI: Nonbond update at step 1329480 DYNA> 1329500 2659.00000 -3801.02759 2026.65906 -5827.68665 297.03254 DYNA PROP> 21.25946 -3782.85081 2085.72608 18.17678 1957.47027 DYNA INTERN> 675.05612 941.76867 0.00000 383.51988 285.67698 DYNA EXTERN> -1841.66138 -3725.75331 0.00000 -2546.29360 0.00000 DYNA PRESS> 0.00000 -1304.98018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329500 UPDECI: Nonbond update at step 1329520 UPDECI: Nonbond update at step 1329540 UPDECI: Nonbond update at step 1329560 UPDECI: Nonbond update at step 1329580 DYNA> 1329600 2659.20000 -3799.57309 2019.01774 -5818.59083 295.91261 DYNA PROP> 21.22409 -3782.23768 2078.23996 17.33541 3798.19412 DYNA INTERN> 676.80369 959.36343 0.00000 370.93447 307.53924 DYNA EXTERN> -1905.98088 -3685.48732 0.00000 -2541.76347 0.00000 DYNA PRESS> 0.00000 -2532.12941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1329600 2659.20000 -3799.57309 2019.01774 -5818.59083 295.91261 DYNA PROP> 21.22409 -3780.50559 2078.23996 19.06750 3798.19412 DYNA INTERN> 676.80369 959.36343 0.00000 370.93447 307.53924 DYNA EXTERN> -1905.98088 -3685.48732 0.00000 -2541.76347 0.00000 DYNA PRESS> 0.00000 -2532.12941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329600 UPDECI: Nonbond update at step 1329620 UPDECI: Nonbond update at step 1329640 UPDECI: Nonbond update at step 1329660 UPDECI: Nonbond update at step 1329680 DYNA> 1329700 2659.40000 -3798.75445 2002.93820 -5801.69265 293.55595 DYNA PROP> 21.38343 -3781.11790 2061.95932 17.63656 1299.49954 DYNA INTERN> 665.95868 952.08396 0.00000 378.15426 293.57072 DYNA EXTERN> -1850.80785 -3720.42201 0.00000 -2520.23041 0.00000 DYNA PRESS> 0.00000 -866.33303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329700 UPDECI: Nonbond update at step 1329720 UPDECI: Nonbond update at step 1329740 UPDECI: Nonbond update at step 1329760 UPDECI: Nonbond update at step 1329780 DYNA> 1329800 2659.60000 -3802.12158 2050.83326 -5852.95484 300.57558 DYNA PROP> 20.84744 -3780.07223 2106.54585 22.04936 2690.81238 DYNA INTERN> 668.28248 930.86980 0.00000 379.54745 303.17643 DYNA EXTERN> -1889.86171 -3724.67205 0.00000 -2520.29723 0.00000 DYNA PRESS> 0.00000 -1793.87492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1329800 2659.60000 -3802.12158 2050.83326 -5852.95484 300.57558 DYNA PROP> 20.84744 -3785.04550 2106.54585 17.07608 2690.81238 DYNA INTERN> 668.28248 930.86980 0.00000 379.54745 303.17643 DYNA EXTERN> -1889.86171 -3724.67205 0.00000 -2520.29723 0.00000 DYNA PRESS> 0.00000 -1793.87492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329800 UPDECI: Nonbond update at step 1329820 UPDECI: Nonbond update at step 1329840 UPDECI: Nonbond update at step 1329860 UPDECI: Nonbond update at step 1329880 DYNA> 1329900 2659.80000 -3796.61842 2014.30192 -5810.92034 295.22145 DYNA PROP> 21.73048 -3779.85983 2075.12064 16.75859 1834.83858 DYNA INTERN> 700.53372 945.49382 0.00000 387.80576 287.38743 DYNA EXTERN> -1873.11469 -3741.19720 0.00000 -2517.82918 0.00000 DYNA PRESS> 0.00000 -1223.22572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1329900 UPDECI: Nonbond update at step 1329920 UPDECI: Nonbond update at step 1329940 UPDECI: Nonbond update at step 1329960 UPDECI: Nonbond update at step 1329980 DYNA> 1330000 2660.00000 -3798.93756 2014.84988 -5813.78744 295.30176 DYNA PROP> 21.42008 -3780.77651 2073.91303 18.16104 1271.75558 DYNA INTERN> 670.56719 923.25937 0.00000 367.57447 300.06832 DYNA EXTERN> -1822.46409 -3742.07860 0.00000 -2510.71411 0.00000 DYNA PRESS> 0.00000 -847.83705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2660.00000 -3801.08728 2037.10752 -5838.19480 298.56390 AVER PROP> 21.18185 -3781.72871 2095.18606 19.35857 2087.82809 AVER INTERN> 663.79243 938.89755 0.00000 382.41469 299.72020 AVER EXTERN> -1856.99866 -3734.06665 0.00000 -2531.95436 0.00000 AVER PRESS> 0.00000 -1391.88539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2660.00000 1.66605 25.13217 25.79056 3.68344 FLUC PROP> 0.23883 1.14743 24.40636 1.31285 811.45737 FLUC INTERN> 18.57809 20.49707 0.00000 12.63184 11.86875 FLUC EXTERN> 24.32321 18.66986 0.00000 11.03745 0.00000 FLUC PRESS> 0.00000 540.97158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.75816014E-03 2.75816014E-03 E AT STEP 0 : -3783.1092 -3783.1092 CORR. COEFFICIENT : 0.69390925 0.69390925 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1330000 2660.00000 -3798.93756 2014.84988 -5813.78744 295.30176 DYNA PROP> 21.42008 -3776.60823 2073.91303 22.32933 1271.75558 DYNA INTERN> 670.56719 923.25937 0.00000 367.57447 300.06832 DYNA EXTERN> -1822.46409 -3742.07860 0.00000 -2510.71411 0.00000 DYNA PRESS> 0.00000 -847.83705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330000 UPDECI: Nonbond update at step 1330020 UPDECI: Nonbond update at step 1330040 UPDECI: Nonbond update at step 1330060 UPDECI: Nonbond update at step 1330080 DYNA> 1330100 2660.20000 -3800.33683 2021.37906 -5821.71589 296.25869 DYNA PROP> 20.92324 -3781.27463 2079.33162 19.06220 2683.99639 DYNA INTERN> 656.34947 960.87251 0.00000 398.97186 310.80561 DYNA EXTERN> -1874.13955 -3750.32406 0.00000 -2524.25172 0.00000 DYNA PRESS> 0.00000 -1789.33093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330100 UPDECI: Nonbond update at step 1330120 UPDECI: Nonbond update at step 1330140 UPDECI: Nonbond update at step 1330160 UPDECI: Nonbond update at step 1330180 DYNA> 1330200 2660.40000 -3798.95672 2032.46821 -5831.42493 297.88395 DYNA PROP> 21.36163 -3780.88119 2091.28482 18.07553 2535.81342 DYNA INTERN> 682.89463 923.64898 0.00000 386.67316 302.63004 DYNA EXTERN> -1853.85513 -3745.13222 0.00000 -2528.28438 0.00000 DYNA PRESS> 0.00000 -1690.54228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1330200 2660.40000 -3798.95672 2032.46821 -5831.42493 297.88395 DYNA PROP> 21.36163 -3780.14043 2091.28482 18.81629 2535.81342 DYNA INTERN> 682.89463 923.64898 0.00000 386.67316 302.63004 DYNA EXTERN> -1853.85513 -3745.13222 0.00000 -2528.28438 0.00000 DYNA PRESS> 0.00000 -1690.54228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330200 UPDECI: Nonbond update at step 1330220 UPDECI: Nonbond update at step 1330240 UPDECI: Nonbond update at step 1330260 UPDECI: Nonbond update at step 1330280 DYNA> 1330300 2660.60000 -3801.10411 2023.65142 -5824.75553 296.59173 DYNA PROP> 21.43391 -3781.65147 2081.98704 19.45264 299.70517 DYNA INTERN> 661.09516 937.81046 0.00000 380.28849 298.77327 DYNA EXTERN> -1824.32909 -3742.45007 0.00000 -2535.94375 0.00000 DYNA PRESS> 0.00000 -199.80345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330300 UPDECI: Nonbond update at step 1330320 UPDECI: Nonbond update at step 1330340 UPDECI: Nonbond update at step 1330360 UPDECI: Nonbond update at step 1330380 DYNA> 1330400 2660.80000 -3801.99736 2024.27070 -5826.26805 296.68250 DYNA PROP> 21.40786 -3782.48694 2082.07826 19.51042 3069.37126 DYNA INTERN> 691.73655 897.78482 0.00000 395.26043 306.06713 DYNA EXTERN> -1816.81048 -3736.97917 0.00000 -2563.32732 0.00000 DYNA PRESS> 0.00000 -2046.24751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1330400 2660.80000 -3801.99736 2024.27070 -5826.26805 296.68250 DYNA PROP> 21.40786 -3779.88967 2082.07826 22.10768 3069.37126 DYNA INTERN> 691.73655 897.78482 0.00000 395.26043 306.06713 DYNA EXTERN> -1816.81048 -3736.97917 0.00000 -2563.32732 0.00000 DYNA PRESS> 0.00000 -2046.24751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330400 UPDECI: Nonbond update at step 1330420 UPDECI: Nonbond update at step 1330440 UPDECI: Nonbond update at step 1330460 UPDECI: Nonbond update at step 1330480 DYNA> 1330500 2661.00000 -3803.53205 2038.18639 -5841.71845 298.72202 DYNA PROP> 20.95598 -3782.46794 2094.13264 21.06411 2545.13500 DYNA INTERN> 650.35458 924.75482 0.00000 391.70402 298.19056 DYNA EXTERN> -1818.33279 -3719.28641 0.00000 -2569.10323 0.00000 DYNA PRESS> 0.00000 -1696.75666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330500 UPDECI: Nonbond update at step 1330520 UPDECI: Nonbond update at step 1330540 UPDECI: Nonbond update at step 1330560 UPDECI: Nonbond update at step 1330580 DYNA> 1330600 2661.20000 -3800.29976 2028.38231 -5828.68208 297.28511 DYNA PROP> 21.13405 -3781.71676 2086.50362 18.58300 1947.93457 DYNA INTERN> 644.83096 953.93418 0.00000 380.72621 310.95531 DYNA EXTERN> -1857.11430 -3713.98780 0.00000 -2548.02664 0.00000 DYNA PRESS> 0.00000 -1298.62305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1330600 2661.20000 -3800.29976 2028.38231 -5828.68208 297.28511 DYNA PROP> 21.13405 -3781.27414 2086.50362 19.02563 1947.93457 DYNA INTERN> 644.83096 953.93418 0.00000 380.72621 310.95531 DYNA EXTERN> -1857.11430 -3713.98780 0.00000 -2548.02664 0.00000 DYNA PRESS> 0.00000 -1298.62305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330600 UPDECI: Nonbond update at step 1330620 UPDECI: Nonbond update at step 1330640 UPDECI: Nonbond update at step 1330660 UPDECI: Nonbond update at step 1330680 DYNA> 1330700 2661.40000 -3799.74124 2060.68755 -5860.42879 302.01985 DYNA PROP> 21.11928 -3781.12852 2118.29106 18.61272 2936.36701 DYNA INTERN> 659.98771 918.30674 0.00000 389.29037 296.55907 DYNA EXTERN> -1857.82007 -3721.55129 0.00000 -2545.20131 0.00000 DYNA PRESS> 0.00000 -1957.57801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330700 UPDECI: Nonbond update at step 1330720 UPDECI: Nonbond update at step 1330740 UPDECI: Nonbond update at step 1330760 UPDECI: Nonbond update at step 1330780 DYNA> 1330800 2661.60000 -3798.05124 2014.31477 -5812.36601 295.22333 DYNA PROP> 21.27861 -3780.04034 2072.49116 18.01090 1179.58806 DYNA INTERN> 676.40611 903.82292 0.00000 371.91429 311.56144 DYNA EXTERN> -1823.30605 -3718.79707 0.00000 -2533.96765 0.00000 DYNA PRESS> 0.00000 -786.39204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1330800 2661.60000 -3798.05124 2014.31477 -5812.36601 295.22333 DYNA PROP> 21.27861 -3782.53408 2072.49116 15.51716 1179.58806 DYNA INTERN> 676.40611 903.82292 0.00000 371.91429 311.56144 DYNA EXTERN> -1823.30605 -3718.79707 0.00000 -2533.96765 0.00000 DYNA PRESS> 0.00000 -786.39204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330800 UPDECI: Nonbond update at step 1330820 UPDECI: Nonbond update at step 1330840 UPDECI: Nonbond update at step 1330860 UPDECI: Nonbond update at step 1330880 DYNA> 1330900 2661.80000 -3799.13342 2053.38231 -5852.51573 300.94917 DYNA PROP> 21.04287 -3779.84479 2110.20039 19.28862 1743.16856 DYNA INTERN> 641.97698 925.08722 0.00000 385.51903 319.54588 DYNA EXTERN> -1855.10608 -3740.39896 0.00000 -2529.13980 0.00000 DYNA PRESS> 0.00000 -1162.11237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1330900 UPDECI: Nonbond update at step 1330920 UPDECI: Nonbond update at step 1330940 UPDECI: Nonbond update at step 1330960 UPDECI: Nonbond update at step 1330980 DYNA> 1331000 2662.00000 -3801.87051 2074.54052 -5876.41103 304.05018 DYNA PROP> 20.46492 -3780.08240 2129.25064 21.78811 2160.70724 DYNA INTERN> 613.23173 939.36596 0.00000 385.10543 301.17830 DYNA EXTERN> -1875.56213 -3710.62458 0.00000 -2529.10573 0.00000 DYNA PRESS> 0.00000 -1440.47150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2662.00000 -3800.35534 2033.40111 -5833.75645 298.02067 AVER PROP> 21.14321 -3781.13547 2091.06079 19.21987 2143.05708 AVER INTERN> 659.24574 941.35111 0.00000 383.40489 298.48210 AVER EXTERN> -1846.67853 -3729.89227 0.00000 -2539.66949 0.00000 AVER PRESS> 0.00000 -1428.70472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2662.00000 1.45427 23.73067 24.10420 3.47803 FLUC PROP> 0.21457 0.97046 23.07728 1.11879 787.77130 FLUC INTERN> 17.59180 22.05556 0.00000 12.47394 11.87680 FLUC EXTERN> 23.99162 15.74711 0.00000 14.49589 0.00000 FLUC PRESS> 0.00000 525.18087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.47751733E-03 1.47751733E-03 E AT STEP 0 : -3781.8750 -3781.8750 CORR. COEFFICIENT : 0.43950438 0.43950438 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1331000 2662.00000 -3801.87051 2074.54052 -5876.41103 304.05018 DYNA PROP> 20.46492 -3788.34177 2129.25064 13.52874 2160.70724 DYNA INTERN> 613.23173 939.36596 0.00000 385.10543 301.17830 DYNA EXTERN> -1875.56213 -3710.62458 0.00000 -2529.10573 0.00000 DYNA PRESS> 0.00000 -1440.47150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331000 UPDECI: Nonbond update at step 1331020 UPDECI: Nonbond update at step 1331040 UPDECI: Nonbond update at step 1331060 UPDECI: Nonbond update at step 1331080 DYNA> 1331100 2662.20000 -3801.21583 2069.14052 -5870.35636 303.25874 DYNA PROP> 20.65777 -3780.67164 2124.79609 20.54419 2492.40810 DYNA INTERN> 609.64058 961.65716 0.00000 363.93827 307.21078 DYNA EXTERN> -1833.06676 -3746.72583 0.00000 -2533.01057 0.00000 DYNA PRESS> 0.00000 -1661.60540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331100 UPDECI: Nonbond update at step 1331120 UPDECI: Nonbond update at step 1331140 UPDECI: Nonbond update at step 1331160 UPDECI: Nonbond update at step 1331180 DYNA> 1331200 2662.40000 -3798.37412 1998.81514 -5797.18926 292.95166 DYNA PROP> 21.36845 -3780.87579 2057.33488 17.49833 646.09232 DYNA INTERN> 674.57315 926.87227 0.00000 392.81133 305.68889 DYNA EXTERN> -1810.90341 -3755.72364 0.00000 -2530.50784 0.00000 DYNA PRESS> 0.00000 -430.72821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1331200 2662.40000 -3798.37412 1998.81514 -5797.18926 292.95166 DYNA PROP> 21.36845 -3789.46109 2057.33488 8.91303 646.09232 DYNA INTERN> 674.57315 926.87227 0.00000 392.81133 305.68889 DYNA EXTERN> -1810.90341 -3755.72364 0.00000 -2530.50784 0.00000 DYNA PRESS> 0.00000 -430.72821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331200 UPDECI: Nonbond update at step 1331220 UPDECI: Nonbond update at step 1331240 UPDECI: Nonbond update at step 1331260 UPDECI: Nonbond update at step 1331280 DYNA> 1331300 2662.60000 -3798.78319 2047.95522 -5846.73841 300.15376 DYNA PROP> 21.09618 -3780.53205 2105.67656 18.25114 1378.12614 DYNA INTERN> 659.07372 921.69758 0.00000 383.09292 297.00816 DYNA EXTERN> -1832.19506 -3720.56817 0.00000 -2554.84757 0.00000 DYNA PRESS> 0.00000 -918.75076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331300 UPDECI: Nonbond update at step 1331320 UPDECI: Nonbond update at step 1331340 UPDECI: Nonbond update at step 1331360 UPDECI: Nonbond update at step 1331380 DYNA> 1331400 2662.80000 -3799.57793 2028.14645 -5827.72438 297.25054 DYNA PROP> 21.19755 -3780.65673 2085.29021 18.92120 2698.76253 DYNA INTERN> 673.88540 886.48271 0.00000 392.71187 297.65121 DYNA EXTERN> -1816.91492 -3696.29043 0.00000 -2565.25022 0.00000 DYNA PRESS> 0.00000 -1799.17502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1331400 2662.80000 -3799.57793 2028.14645 -5827.72438 297.25054 DYNA PROP> 21.19755 -3780.34645 2085.29021 19.23148 2698.76253 DYNA INTERN> 673.88540 886.48271 0.00000 392.71187 297.65121 DYNA EXTERN> -1816.91492 -3696.29043 0.00000 -2565.25022 0.00000 DYNA PRESS> 0.00000 -1799.17502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331400 UPDECI: Nonbond update at step 1331420 UPDECI: Nonbond update at step 1331440 UPDECI: Nonbond update at step 1331460 UPDECI: Nonbond update at step 1331480 DYNA> 1331500 2663.00000 -3799.96389 2059.80092 -5859.76480 301.88990 DYNA PROP> 20.79439 -3779.92778 2115.54720 20.03611 2363.92832 DYNA INTERN> 653.40572 914.70960 0.00000 392.04173 286.64136 DYNA EXTERN> -1830.96870 -3716.82478 0.00000 -2558.76972 0.00000 DYNA PRESS> 0.00000 -1575.95222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331500 UPDECI: Nonbond update at step 1331520 UPDECI: Nonbond update at step 1331540 UPDECI: Nonbond update at step 1331560 UPDECI: Nonbond update at step 1331580 DYNA> 1331600 2663.20000 -3799.38616 2081.06782 -5880.45398 305.00683 DYNA PROP> 20.80147 -3778.88161 2136.85813 20.50455 2607.08473 DYNA INTERN> 655.63620 901.15561 0.00000 376.38441 270.60326 DYNA EXTERN> -1807.74143 -3739.62836 0.00000 -2536.86367 0.00000 DYNA PRESS> 0.00000 -1738.05649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1331600 2663.20000 -3799.38616 2081.06782 -5880.45398 305.00683 DYNA PROP> 20.80147 -3775.97073 2136.85813 23.41543 2607.08473 DYNA INTERN> 655.63620 901.15561 0.00000 376.38441 270.60326 DYNA EXTERN> -1807.74143 -3739.62836 0.00000 -2536.86367 0.00000 DYNA PRESS> 0.00000 -1738.05649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331600 UPDECI: Nonbond update at step 1331620 UPDECI: Nonbond update at step 1331640 UPDECI: Nonbond update at step 1331660 UPDECI: Nonbond update at step 1331680 DYNA> 1331700 2663.40000 -3799.20629 2065.83323 -5865.03951 302.77401 DYNA PROP> 20.82957 -3779.76702 2122.49432 19.43927 2211.05922 DYNA INTERN> 658.07813 904.20717 0.00000 377.04071 277.61043 DYNA EXTERN> -1824.40178 -3713.94162 0.00000 -2543.63255 0.00000 DYNA PRESS> 0.00000 -1474.03948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331700 UPDECI: Nonbond update at step 1331720 UPDECI: Nonbond update at step 1331740 UPDECI: Nonbond update at step 1331760 UPDECI: Nonbond update at step 1331780 DYNA> 1331800 2663.60000 -3799.71715 2037.97590 -5837.69305 298.69117 DYNA PROP> 20.79969 -3780.13964 2094.59399 19.57751 3061.11583 DYNA INTERN> 655.60642 950.86866 0.00000 381.31523 296.60274 DYNA EXTERN> -1847.70008 -3722.32486 0.00000 -2552.06116 0.00000 DYNA PRESS> 0.00000 -2040.74389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1331800 2663.60000 -3799.71715 2037.97590 -5837.69305 298.69117 DYNA PROP> 20.79969 -3783.30016 2094.59399 16.41699 3061.11583 DYNA INTERN> 655.60642 950.86866 0.00000 381.31523 296.60274 DYNA EXTERN> -1847.70008 -3722.32486 0.00000 -2552.06116 0.00000 DYNA PRESS> 0.00000 -2040.74389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331800 UPDECI: Nonbond update at step 1331820 UPDECI: Nonbond update at step 1331840 UPDECI: Nonbond update at step 1331860 UPDECI: Nonbond update at step 1331880 DYNA> 1331900 2663.80000 -3799.67032 2045.95372 -5845.62404 299.86042 DYNA PROP> 20.91343 -3780.66539 2102.56246 19.00493 592.09226 DYNA INTERN> 650.20049 895.40444 0.00000 362.72647 299.99662 DYNA EXTERN> -1805.62594 -3698.50992 0.00000 -2549.81619 0.00000 DYNA PRESS> 0.00000 -394.72817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1331900 UPDECI: Nonbond update at step 1331920 UPDECI: Nonbond update at step 1331940 UPDECI: Nonbond update at step 1331960 UPDECI: Nonbond update at step 1331980 DYNA> 1332000 2664.00000 -3799.87383 2013.82608 -5813.69991 295.15171 DYNA PROP> 20.76813 -3780.68826 2069.87729 19.18558 2854.19664 DYNA INTERN> 639.16760 943.38652 0.00000 380.01753 295.11001 DYNA EXTERN> -1829.00224 -3673.52440 0.00000 -2568.85495 0.00000 DYNA PRESS> 0.00000 -1902.79776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2664.00000 -3799.21849 2036.01696 -5835.23544 298.40406 AVER PROP> 21.03218 -3780.21602 2093.02272 19.00247 2044.22232 AVER INTERN> 656.73840 931.82915 0.00000 380.41874 299.10276 AVER EXTERN> -1832.19769 -3723.63488 0.00000 -2547.49193 0.00000 AVER PRESS> 0.00000 -1362.81488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2664.00000 1.24085 26.96525 27.60426 3.95210 FLUC PROP> 0.22026 0.58733 26.37977 1.19856 767.25803 FLUC INTERN> 16.82828 21.71024 0.00000 15.42254 12.30374 FLUC EXTERN> 18.94370 26.94503 0.00000 12.91591 0.00000 FLUC PRESS> 0.00000 511.50535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.95812992E-04 6.95812992E-04 E AT STEP 0 : -3780.5643 -3780.5643 CORR. COEFFICIENT : 0.34199601 0.34199601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1332000 2664.00000 -3799.87383 2013.82608 -5813.69991 295.15171 DYNA PROP> 20.76813 -3780.90638 2069.87729 18.96746 2854.19664 DYNA INTERN> 639.16760 943.38652 0.00000 380.01753 295.11001 DYNA EXTERN> -1829.00224 -3673.52440 0.00000 -2568.85495 0.00000 DYNA PRESS> 0.00000 -1902.79776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332000 UPDECI: Nonbond update at step 1332020 UPDECI: Nonbond update at step 1332040 UPDECI: Nonbond update at step 1332060 UPDECI: Nonbond update at step 1332080 DYNA> 1332100 2664.20000 -3800.29537 2025.93564 -5826.23101 296.92652 DYNA PROP> 20.81921 -3780.77897 2081.72908 19.51640 2864.40578 DYNA INTERN> 660.10083 942.09000 0.00000 372.81194 312.01353 DYNA EXTERN> -1856.19015 -3689.75422 0.00000 -2567.30295 0.00000 DYNA PRESS> 0.00000 -1909.60385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332100 UPDECI: Nonbond update at step 1332120 UPDECI: Nonbond update at step 1332140 UPDECI: Nonbond update at step 1332160 UPDECI: Nonbond update at step 1332180 DYNA> 1332200 2664.40000 -3798.75070 2026.78153 -5825.53223 297.05049 DYNA PROP> 21.09158 -3780.55901 2083.75258 18.19170 1771.37585 DYNA INTERN> 657.66798 941.73595 0.00000 373.20256 296.74671 DYNA EXTERN> -1827.42447 -3699.30161 0.00000 -2568.15936 0.00000 DYNA PRESS> 0.00000 -1180.91723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1332200 2664.40000 -3798.75070 2026.78153 -5825.53223 297.05049 DYNA PROP> 21.09158 -3788.46116 2083.75258 10.28954 1771.37585 DYNA INTERN> 657.66798 941.73595 0.00000 373.20256 296.74671 DYNA EXTERN> -1827.42447 -3699.30161 0.00000 -2568.15936 0.00000 DYNA PRESS> 0.00000 -1180.91723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332200 UPDECI: Nonbond update at step 1332220 UPDECI: Nonbond update at step 1332240 UPDECI: Nonbond update at step 1332260 UPDECI: Nonbond update at step 1332280 DYNA> 1332300 2664.60000 -3799.88935 2064.18806 -5864.07740 302.53289 DYNA PROP> 20.81963 -3780.50693 2119.57704 19.38242 1887.58870 DYNA INTERN> 635.97625 931.86432 0.00000 373.14392 302.65670 DYNA EXTERN> -1829.81436 -3712.08208 0.00000 -2565.82216 0.00000 DYNA PRESS> 0.00000 -1258.39247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332300 UPDECI: Nonbond update at step 1332320 UPDECI: Nonbond update at step 1332340 UPDECI: Nonbond update at step 1332360 UPDECI: Nonbond update at step 1332380 DYNA> 1332400 2664.80000 -3798.38395 2017.43099 -5815.81494 295.68005 DYNA PROP> 20.62427 -3779.37762 2073.30467 19.00633 1954.59637 DYNA INTERN> 629.69544 933.76309 0.00000 379.62455 314.64847 DYNA EXTERN> -1821.24336 -3701.42604 0.00000 -2550.87710 0.00000 DYNA PRESS> 0.00000 -1303.06424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1332400 2664.80000 -3798.38395 2017.43099 -5815.81494 295.68005 DYNA PROP> 20.62427 -3780.32569 2073.30467 18.05827 1954.59637 DYNA INTERN> 629.69544 933.76309 0.00000 379.62455 314.64847 DYNA EXTERN> -1821.24336 -3701.42604 0.00000 -2550.87710 0.00000 DYNA PRESS> 0.00000 -1303.06424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332400 UPDECI: Nonbond update at step 1332420 UPDECI: Nonbond update at step 1332440 UPDECI: Nonbond update at step 1332460 UPDECI: Nonbond update at step 1332480 DYNA> 1332500 2665.00000 -3798.02749 2014.32640 -5812.35389 295.22503 DYNA PROP> 20.82945 -3779.02703 2070.53884 19.00047 2209.48541 DYNA INTERN> 649.93303 918.58457 0.00000 382.36365 298.88026 DYNA EXTERN> -1843.28081 -3669.92876 0.00000 -2548.90584 0.00000 DYNA PRESS> 0.00000 -1472.99027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332500 UPDECI: Nonbond update at step 1332520 UPDECI: Nonbond update at step 1332540 UPDECI: Nonbond update at step 1332560 UPDECI: Nonbond update at step 1332580 DYNA> 1332600 2665.20000 -3798.36837 1986.19304 -5784.56140 291.10173 DYNA PROP> 21.11618 -3779.25569 2042.57551 19.11268 2246.84353 DYNA INTERN> 673.98636 912.83148 0.00000 408.38531 306.16402 DYNA EXTERN> -1834.44201 -3710.58067 0.00000 -2540.90589 0.00000 DYNA PRESS> 0.00000 -1497.89569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1332600 2665.20000 -3798.36837 1986.19304 -5784.56140 291.10173 DYNA PROP> 21.11618 -3789.00135 2042.57551 9.36702 2246.84353 DYNA INTERN> 673.98636 912.83148 0.00000 408.38531 306.16402 DYNA EXTERN> -1834.44201 -3710.58067 0.00000 -2540.90589 0.00000 DYNA PRESS> 0.00000 -1497.89569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332600 UPDECI: Nonbond update at step 1332620 UPDECI: Nonbond update at step 1332640 UPDECI: Nonbond update at step 1332660 UPDECI: Nonbond update at step 1332680 DYNA> 1332700 2665.40000 -3797.05743 2002.46952 -5799.52696 293.48726 DYNA PROP> 21.08055 -3778.28422 2059.38543 18.77321 1248.13647 DYNA INTERN> 645.76593 951.44872 0.00000 375.83827 326.23107 DYNA EXTERN> -1846.08255 -3721.13057 0.00000 -2531.59783 0.00000 DYNA PRESS> 0.00000 -832.09098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332700 UPDECI: Nonbond update at step 1332720 UPDECI: Nonbond update at step 1332740 UPDECI: Nonbond update at step 1332760 UPDECI: Nonbond update at step 1332780 DYNA> 1332800 2665.60000 -3797.56265 2053.98119 -5851.54384 301.03695 DYNA PROP> 21.22731 -3778.40864 2110.94247 19.15401 2923.89964 DYNA INTERN> 673.43271 920.63643 0.00000 385.26052 297.92454 DYNA EXTERN> -1866.75542 -3726.86248 0.00000 -2535.18014 0.00000 DYNA PRESS> 0.00000 -1949.26643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1332800 2665.60000 -3797.56265 2053.98119 -5851.54384 301.03695 DYNA PROP> 21.22731 -3780.79512 2110.94247 16.76753 2923.89964 DYNA INTERN> 673.43271 920.63643 0.00000 385.26052 297.92454 DYNA EXTERN> -1866.75542 -3726.86248 0.00000 -2535.18014 0.00000 DYNA PRESS> 0.00000 -1949.26643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332800 UPDECI: Nonbond update at step 1332820 UPDECI: Nonbond update at step 1332840 UPDECI: Nonbond update at step 1332860 UPDECI: Nonbond update at step 1332880 DYNA> 1332900 2665.80000 -3796.04829 2004.65799 -5800.70628 293.80801 DYNA PROP> 21.29881 -3778.53553 2062.98400 17.51276 2371.39613 DYNA INTERN> 694.60597 944.78403 0.00000 370.56855 312.29698 DYNA EXTERN> -1861.33304 -3737.25656 0.00000 -2524.37222 0.00000 DYNA PRESS> 0.00000 -1580.93075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1332900 UPDECI: Nonbond update at step 1332920 UPDECI: Nonbond update at step 1332940 UPDECI: Nonbond update at step 1332960 UPDECI: Nonbond update at step 1332980 DYNA> 1333000 2666.00000 -3797.88398 2021.74867 -5819.63265 296.31286 DYNA PROP> 21.25693 -3778.23691 2078.54070 19.64707 3117.32186 DYNA INTERN> 692.99406 924.72029 0.00000 382.33971 314.83058 DYNA EXTERN> -1878.72653 -3716.17792 0.00000 -2539.61283 0.00000 DYNA PRESS> 0.00000 -2078.21458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2666.00000 -3798.20474 2027.76964 -5825.97438 297.19531 AVER PROP> 20.98455 -3779.35943 2084.30936 18.84532 2092.01728 AVER INTERN> 659.03815 930.70115 0.00000 383.48694 304.25226 AVER EXTERN> -1847.33791 -3706.88431 0.00000 -2549.23067 0.00000 AVER PRESS> 0.00000 -1394.67819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2666.00000 1.41709 25.15467 25.78892 3.68674 FLUC PROP> 0.22627 0.98973 24.57545 1.19086 712.40261 FLUC INTERN> 18.03522 19.46037 0.00000 12.63334 11.90226 FLUC EXTERN> 20.45222 20.75473 0.00000 14.74941 0.00000 FLUC PRESS> 0.00000 474.93507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.28474517E-03 3.28474517E-03 E AT STEP 0 : -3781.0034 -3781.0034 CORR. COEFFICIENT : 0.95806693 0.95806693 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1333000 2666.00000 -3797.88398 2021.74867 -5819.63265 296.31286 DYNA PROP> 21.25693 -3779.70862 2078.54070 18.17536 3117.32186 DYNA INTERN> 692.99406 924.72029 0.00000 382.33971 314.83058 DYNA EXTERN> -1878.72653 -3716.17792 0.00000 -2539.61283 0.00000 DYNA PRESS> 0.00000 -2078.21458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333000 UPDECI: Nonbond update at step 1333020 UPDECI: Nonbond update at step 1333040 UPDECI: Nonbond update at step 1333060 UPDECI: Nonbond update at step 1333080 DYNA> 1333100 2666.20000 -3796.57719 1990.41676 -5786.99395 291.72077 DYNA PROP> 21.44318 -3778.32628 2048.93390 18.25091 2287.95071 DYNA INTERN> 689.74613 941.74221 0.00000 376.59401 298.72431 DYNA EXTERN> -1815.31399 -3735.88826 0.00000 -2542.59835 0.00000 DYNA PRESS> 0.00000 -1525.30047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333100 UPDECI: Nonbond update at step 1333120 UPDECI: Nonbond update at step 1333140 UPDECI: Nonbond update at step 1333160 UPDECI: Nonbond update at step 1333180 DYNA> 1333200 2666.40000 -3798.33118 2011.35849 -5809.68968 294.79005 DYNA PROP> 20.96616 -3778.30263 2067.98085 20.02855 1261.40777 DYNA INTERN> 653.78103 967.38121 0.00000 371.28736 297.95357 DYNA EXTERN> -1811.63603 -3743.03855 0.00000 -2545.41827 0.00000 DYNA PRESS> 0.00000 -840.93852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1333200 2666.40000 -3798.33118 2011.35849 -5809.68968 294.79005 DYNA PROP> 20.96616 -3786.55950 2067.98085 11.77169 1261.40777 DYNA INTERN> 653.78103 967.38121 0.00000 371.28736 297.95357 DYNA EXTERN> -1811.63603 -3743.03855 0.00000 -2545.41827 0.00000 DYNA PRESS> 0.00000 -840.93852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333200 UPDECI: Nonbond update at step 1333220 UPDECI: Nonbond update at step 1333240 UPDECI: Nonbond update at step 1333260 UPDECI: Nonbond update at step 1333280 DYNA> 1333300 2666.60000 -3797.39426 2034.02577 -5831.42003 298.11223 DYNA PROP> 20.97590 -3777.73303 2091.51873 19.66123 2779.25806 DYNA INTERN> 669.49417 932.20435 0.00000 405.43900 281.18386 DYNA EXTERN> -1848.52534 -3728.75867 0.00000 -2542.45741 0.00000 DYNA PRESS> 0.00000 -1852.83870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333300 UPDECI: Nonbond update at step 1333320 UPDECI: Nonbond update at step 1333340 UPDECI: Nonbond update at step 1333360 UPDECI: Nonbond update at step 1333380 DYNA> 1333400 2666.80000 -3798.75351 2055.70581 -5854.45933 301.28971 DYNA PROP> 20.91520 -3778.42012 2112.57381 20.33340 2074.41711 DYNA INTERN> 650.72846 932.06623 0.00000 357.56915 299.69946 DYNA EXTERN> -1810.80734 -3728.30926 0.00000 -2555.40603 0.00000 DYNA PRESS> 0.00000 -1382.94474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1333400 2666.80000 -3798.75351 2055.70581 -5854.45933 301.28971 DYNA PROP> 20.91520 -3776.64975 2112.57381 22.10376 2074.41711 DYNA INTERN> 650.72846 932.06623 0.00000 357.56915 299.69946 DYNA EXTERN> -1810.80734 -3728.30926 0.00000 -2555.40603 0.00000 DYNA PRESS> 0.00000 -1382.94474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333400 UPDECI: Nonbond update at step 1333420 UPDECI: Nonbond update at step 1333440 UPDECI: Nonbond update at step 1333460 UPDECI: Nonbond update at step 1333480 DYNA> 1333500 2667.00000 -3800.06380 2056.94856 -5857.01236 301.47185 DYNA PROP> 20.78585 -3778.87497 2113.13820 21.18883 2525.01586 DYNA INTERN> 662.56794 915.82763 0.00000 361.02688 299.82800 DYNA EXTERN> -1843.53265 -3686.65402 0.00000 -2566.07614 0.00000 DYNA PRESS> 0.00000 -1683.34390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333500 UPDECI: Nonbond update at step 1333520 UPDECI: Nonbond update at step 1333540 UPDECI: Nonbond update at step 1333560 UPDECI: Nonbond update at step 1333580 DYNA> 1333600 2667.20000 -3798.11052 2046.28650 -5844.39702 299.90919 DYNA PROP> 21.13554 -3778.55021 2104.26684 19.56031 2413.46031 DYNA INTERN> 655.16585 903.55677 0.00000 361.80198 304.42446 DYNA EXTERN> -1786.89788 -3711.26081 0.00000 -2571.18738 0.00000 DYNA PRESS> 0.00000 -1608.97354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1333600 2667.20000 -3798.11052 2046.28650 -5844.39702 299.90919 DYNA PROP> 21.13554 -3776.27913 2104.26684 21.83139 2413.46031 DYNA INTERN> 655.16585 903.55677 0.00000 361.80198 304.42446 DYNA EXTERN> -1786.89788 -3711.26081 0.00000 -2571.18738 0.00000 DYNA PRESS> 0.00000 -1608.97354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333600 UPDECI: Nonbond update at step 1333620 UPDECI: Nonbond update at step 1333640 UPDECI: Nonbond update at step 1333660 UPDECI: Nonbond update at step 1333680 DYNA> 1333700 2667.40000 -3799.58927 2006.69224 -5806.28151 294.10615 DYNA PROP> 20.90082 -3778.31112 2063.44619 21.27815 1758.49845 DYNA INTERN> 624.51395 969.56169 0.00000 383.56261 292.89039 DYNA EXTERN> -1802.96748 -3713.93901 0.00000 -2559.90368 0.00000 DYNA PRESS> 0.00000 -1172.33230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333700 UPDECI: Nonbond update at step 1333720 UPDECI: Nonbond update at step 1333740 UPDECI: Nonbond update at step 1333760 UPDECI: Nonbond update at step 1333780 DYNA> 1333800 2667.60000 -3796.02724 2029.78638 -5825.81363 297.49089 DYNA PROP> 21.32936 -3777.95685 2088.59256 18.07039 2709.41161 DYNA INTERN> 669.05344 919.54117 0.00000 382.64572 294.01581 DYNA EXTERN> -1833.97073 -3704.30470 0.00000 -2552.79434 0.00000 DYNA PRESS> 0.00000 -1806.27440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1333800 2667.60000 -3796.02724 2029.78638 -5825.81363 297.49089 DYNA PROP> 21.32936 -3775.08984 2088.59256 20.93740 2709.41161 DYNA INTERN> 669.05344 919.54117 0.00000 382.64572 294.01581 DYNA EXTERN> -1833.97073 -3704.30470 0.00000 -2552.79434 0.00000 DYNA PRESS> 0.00000 -1806.27440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333800 UPDECI: Nonbond update at step 1333820 UPDECI: Nonbond update at step 1333840 UPDECI: Nonbond update at step 1333860 UPDECI: Nonbond update at step 1333880 DYNA> 1333900 2667.80000 -3798.08399 2009.10513 -5807.18912 294.45979 DYNA PROP> 21.06585 -3778.64114 2066.24073 19.44285 1136.36531 DYNA INTERN> 650.40140 929.99009 0.00000 405.30718 292.87151 DYNA EXTERN> -1799.46709 -3736.84931 0.00000 -2549.44290 0.00000 DYNA PRESS> 0.00000 -757.57687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1333900 UPDECI: Nonbond update at step 1333920 UPDECI: Nonbond update at step 1333940 UPDECI: Nonbond update at step 1333960 UPDECI: Nonbond update at step 1333980 DYNA> 1334000 2668.00000 -3797.29999 2013.75963 -5811.05963 295.14197 DYNA PROP> 21.33516 -3779.27471 2072.23639 18.02528 2359.87666 DYNA INTERN> 661.73464 919.14775 0.00000 373.36268 310.22073 DYNA EXTERN> -1833.62779 -3679.31090 0.00000 -2562.58675 0.00000 DYNA PRESS> 0.00000 -1573.25111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2668.00000 -3797.66957 2026.79141 -5824.46099 297.05194 AVER PROP> 21.12942 -3778.40790 2084.57493 19.26167 2099.20478 AVER INTERN> 658.84840 935.52103 0.00000 369.37447 302.42706 AVER EXTERN> -1820.47132 -3718.35392 0.00000 -2551.80672 0.00000 AVER PRESS> 0.00000 -1399.46985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2668.00000 1.22884 24.67442 25.39509 3.61635 FLUC PROP> 0.23519 0.39216 23.86374 1.27507 699.19570 FLUC INTERN> 18.15248 21.80668 0.00000 13.64725 11.99415 FLUC EXTERN> 20.94313 16.04330 0.00000 11.34501 0.00000 FLUC PRESS> 0.00000 466.13046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.08860544E-05 4.08860544E-05 E AT STEP 0 : -3778.4284 -3778.4284 CORR. COEFFICIENT : 3.00970629E-02 3.00970629E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1334000 2668.00000 -3797.29999 2013.75963 -5811.05963 295.14197 DYNA PROP> 21.33516 -3774.80107 2072.23639 22.49892 2359.87666 DYNA INTERN> 661.73464 919.14775 0.00000 373.36268 310.22073 DYNA EXTERN> -1833.62779 -3679.31090 0.00000 -2562.58675 0.00000 DYNA PRESS> 0.00000 -1573.25111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334000 UPDECI: Nonbond update at step 1334020 UPDECI: Nonbond update at step 1334040 UPDECI: Nonbond update at step 1334060 UPDECI: Nonbond update at step 1334080 DYNA> 1334100 2668.20000 -3799.12713 2069.15685 -5868.28398 303.26113 DYNA PROP> 20.93023 -3779.26680 2125.72575 19.86033 3040.08208 DYNA INTERN> 664.53410 907.92702 0.00000 359.58931 287.83617 DYNA EXTERN> -1811.52874 -3710.26789 0.00000 -2566.37395 0.00000 DYNA PRESS> 0.00000 -2026.72139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334100 UPDECI: Nonbond update at step 1334120 UPDECI: Nonbond update at step 1334140 UPDECI: Nonbond update at step 1334160 UPDECI: Nonbond update at step 1334180 DYNA> 1334200 2668.40000 -3796.16809 1997.91068 -5794.07876 292.81910 DYNA PROP> 21.41733 -3778.69788 2057.33620 17.47021 3272.99626 DYNA INTERN> 681.23967 950.91215 0.00000 380.03732 293.56592 DYNA EXTERN> -1815.78428 -3723.42985 0.00000 -2560.61969 0.00000 DYNA PRESS> 0.00000 -2181.99751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1334200 2668.40000 -3796.16809 1997.91068 -5794.07876 292.81910 DYNA PROP> 21.41733 -3772.88401 2057.33620 23.28408 3272.99626 DYNA INTERN> 681.23967 950.91215 0.00000 380.03732 293.56592 DYNA EXTERN> -1815.78428 -3723.42985 0.00000 -2560.61969 0.00000 DYNA PRESS> 0.00000 -2181.99751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334200 UPDECI: Nonbond update at step 1334220 UPDECI: Nonbond update at step 1334240 UPDECI: Nonbond update at step 1334260 UPDECI: Nonbond update at step 1334280 DYNA> 1334300 2668.60000 -3797.16646 2057.34914 -5854.51560 301.53056 DYNA PROP> 21.10811 -3778.04606 2115.33352 19.12040 1826.90097 DYNA INTERN> 638.52274 922.01793 0.00000 370.68855 287.80367 DYNA EXTERN> -1770.78250 -3763.39686 0.00000 -2539.36913 0.00000 DYNA PRESS> 0.00000 -1217.93398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334300 UPDECI: Nonbond update at step 1334320 UPDECI: Nonbond update at step 1334340 UPDECI: Nonbond update at step 1334360 UPDECI: Nonbond update at step 1334380 DYNA> 1334400 2668.80000 -3796.96164 2049.07670 -5846.03834 300.31813 DYNA PROP> 21.19112 -3777.50278 2106.94264 19.45886 2446.51401 DYNA INTERN> 655.99424 945.85798 0.00000 367.67778 295.87917 DYNA EXTERN> -1862.10922 -3704.15982 0.00000 -2545.17846 0.00000 DYNA PRESS> 0.00000 -1631.00934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1334400 2668.80000 -3796.96164 2049.07670 -5846.03834 300.31813 DYNA PROP> 21.19112 -3770.59085 2106.94264 26.37080 2446.51401 DYNA INTERN> 655.99424 945.85798 0.00000 367.67778 295.87917 DYNA EXTERN> -1862.10922 -3704.15982 0.00000 -2545.17846 0.00000 DYNA PRESS> 0.00000 -1631.00934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334400 UPDECI: Nonbond update at step 1334420 UPDECI: Nonbond update at step 1334440 UPDECI: Nonbond update at step 1334460 UPDECI: Nonbond update at step 1334480 DYNA> 1334500 2669.00000 -3796.63876 2016.27156 -5812.91032 295.51012 DYNA PROP> 21.27421 -3777.62609 2074.42235 19.01267 1769.83010 DYNA INTERN> 659.95176 927.23455 0.00000 376.79438 301.38227 DYNA EXTERN> -1811.35532 -3725.45658 0.00000 -2541.46138 0.00000 DYNA PRESS> 0.00000 -1179.88673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334500 UPDECI: Nonbond update at step 1334520 UPDECI: Nonbond update at step 1334540 UPDECI: Nonbond update at step 1334560 UPDECI: Nonbond update at step 1334580 DYNA> 1334600 2669.20000 -3799.77732 2048.82458 -5848.60190 300.28118 DYNA PROP> 20.63642 -3777.72328 2104.11332 22.05404 2004.26382 DYNA INTERN> 644.79953 934.52603 0.00000 379.14194 302.09756 DYNA EXTERN> -1837.16339 -3726.63591 0.00000 -2545.36767 0.00000 DYNA PRESS> 0.00000 -1336.17588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1334600 2669.20000 -3799.77732 2048.82458 -5848.60190 300.28118 DYNA PROP> 20.63642 -3778.06223 2104.11332 21.71509 2004.26382 DYNA INTERN> 644.79953 934.52603 0.00000 379.14194 302.09756 DYNA EXTERN> -1837.16339 -3726.63591 0.00000 -2545.36767 0.00000 DYNA PRESS> 0.00000 -1336.17588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334600 UPDECI: Nonbond update at step 1334620 UPDECI: Nonbond update at step 1334640 UPDECI: Nonbond update at step 1334660 UPDECI: Nonbond update at step 1334680 DYNA> 1334700 2669.40000 -3795.05250 2000.12118 -5795.17368 293.14308 DYNA PROP> 21.47816 -3777.32789 2059.24877 17.72461 2091.85847 DYNA INTERN> 669.27600 935.05414 0.00000 379.22232 299.11538 DYNA EXTERN> -1852.69068 -3677.56156 0.00000 -2547.58929 0.00000 DYNA PRESS> 0.00000 -1394.57232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334700 UPDECI: Nonbond update at step 1334720 UPDECI: Nonbond update at step 1334740 UPDECI: Nonbond update at step 1334760 UPDECI: Nonbond update at step 1334780 DYNA> 1334800 2669.60000 -3793.87945 2020.49337 -5814.37282 296.12888 DYNA PROP> 21.40163 -3776.26433 2079.22387 17.61512 3346.69937 DYNA INTERN> 673.09319 959.07135 0.00000 368.10537 291.20418 DYNA EXTERN> -1824.32597 -3731.41539 0.00000 -2550.10554 0.00000 DYNA PRESS> 0.00000 -2231.13291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1334800 2669.60000 -3793.87945 2020.49337 -5814.37282 296.12888 DYNA PROP> 21.40163 -3768.55340 2079.22387 25.32605 3346.69937 DYNA INTERN> 673.09319 959.07135 0.00000 368.10537 291.20418 DYNA EXTERN> -1824.32597 -3731.41539 0.00000 -2550.10554 0.00000 DYNA PRESS> 0.00000 -2231.13291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334800 UPDECI: Nonbond update at step 1334820 UPDECI: Nonbond update at step 1334840 UPDECI: Nonbond update at step 1334860 UPDECI: Nonbond update at step 1334880 DYNA> 1334900 2669.80000 -3796.23393 2041.03857 -5837.27251 299.14004 DYNA PROP> 20.95241 -3775.94980 2097.46167 20.28413 1380.07923 DYNA INTERN> 650.00643 904.25473 0.00000 385.27287 301.41922 DYNA EXTERN> -1813.19593 -3728.85541 0.00000 -2536.17441 0.00000 DYNA PRESS> 0.00000 -920.05282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1334900 UPDECI: Nonbond update at step 1334920 UPDECI: Nonbond update at step 1334940 UPDECI: Nonbond update at step 1334960 UPDECI: Nonbond update at step 1334980 DYNA> 1335000 2670.00000 -3793.46887 2030.92296 -5824.39183 297.65747 DYNA PROP> 21.31918 -3775.48268 2089.18782 17.98619 1768.36117 DYNA INTERN> 676.88984 904.58046 0.00000 380.14037 302.69706 DYNA EXTERN> -1843.28576 -3706.51645 0.00000 -2538.89735 0.00000 DYNA PRESS> 0.00000 -1178.90744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2670.00000 -3796.70516 2025.60805 -5822.31321 296.87850 AVER PROP> 21.14734 -3777.48844 2083.26168 19.21673 2110.23275 AVER INTERN> 661.47574 927.44477 0.00000 374.60014 302.89383 AVER EXTERN> -1820.04716 -3720.85115 0.00000 -2547.82938 0.00000 AVER PRESS> 0.00000 -1406.82183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2670.00000 1.51312 25.23788 25.73110 3.69893 FLUC PROP> 0.21431 1.08002 24.68690 1.13283 665.83415 FLUC INTERN> 17.75570 19.55295 0.00000 14.06263 11.33365 FLUC EXTERN> 20.77241 17.84271 0.00000 9.34671 0.00000 FLUC PRESS> 0.00000 443.88943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.52343982E-03 3.52343982E-03 E AT STEP 0 : -3779.2519 -3779.2519 CORR. COEFFICIENT : 0.94177083 0.94177083 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1335000 2670.00000 -3793.46887 2030.92296 -5824.39183 297.65747 DYNA PROP> 21.31918 -3770.87395 2089.18782 22.59492 1768.36117 DYNA INTERN> 676.88984 904.58046 0.00000 380.14037 302.69706 DYNA EXTERN> -1843.28576 -3706.51645 0.00000 -2538.89735 0.00000 DYNA PRESS> 0.00000 -1178.90744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335000 UPDECI: Nonbond update at step 1335020 UPDECI: Nonbond update at step 1335040 UPDECI: Nonbond update at step 1335060 UPDECI: Nonbond update at step 1335080 DYNA> 1335100 2670.20000 -3793.80770 1997.74336 -5791.55106 292.79458 DYNA PROP> 21.13924 -3775.22782 2056.17623 18.57988 1721.12540 DYNA INTERN> 664.80075 945.18028 0.00000 384.27215 292.98983 DYNA EXTERN> -1836.19443 -3713.76977 0.00000 -2528.82987 0.00000 DYNA PRESS> 0.00000 -1147.41693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335100 UPDECI: Nonbond update at step 1335120 UPDECI: Nonbond update at step 1335140 UPDECI: Nonbond update at step 1335160 UPDECI: Nonbond update at step 1335180 DYNA> 1335200 2670.40000 -3793.51380 2034.07042 -5827.58422 298.11877 DYNA PROP> 21.46345 -3775.47579 2092.94086 18.03801 2048.88347 DYNA INTERN> 667.29708 936.50394 0.00000 400.83347 288.42167 DYNA EXTERN> -1869.50336 -3727.14226 0.00000 -2523.99476 0.00000 DYNA PRESS> 0.00000 -1365.92231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1335200 2670.40000 -3793.51380 2034.07042 -5827.58422 298.11877 DYNA PROP> 21.46345 -3774.99599 2092.94086 18.51781 2048.88347 DYNA INTERN> 667.29708 936.50394 0.00000 400.83347 288.42167 DYNA EXTERN> -1869.50336 -3727.14226 0.00000 -2523.99476 0.00000 DYNA PRESS> 0.00000 -1365.92231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335200 UPDECI: Nonbond update at step 1335220 UPDECI: Nonbond update at step 1335240 UPDECI: Nonbond update at step 1335260 UPDECI: Nonbond update at step 1335280 DYNA> 1335300 2670.60000 -3795.67667 2052.86901 -5848.54568 300.87394 DYNA PROP> 21.09809 -3775.25517 2109.71580 20.42150 3316.50340 DYNA INTERN> 667.73877 929.66764 0.00000 357.04719 303.51629 DYNA EXTERN> -1868.78806 -3705.20834 0.00000 -2532.51917 0.00000 DYNA PRESS> 0.00000 -2211.00226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335300 UPDECI: Nonbond update at step 1335320 UPDECI: Nonbond update at step 1335340 UPDECI: Nonbond update at step 1335360 UPDECI: Nonbond update at step 1335380 DYNA> 1335400 2670.80000 -3794.50762 2020.13053 -5814.63814 296.07570 DYNA PROP> 21.27833 -3775.42801 2077.78266 19.07961 837.81906 DYNA INTERN> 647.54626 940.54845 0.00000 386.23749 286.81920 DYNA EXTERN> -1861.00234 -3689.21025 0.00000 -2525.57696 0.00000 DYNA PRESS> 0.00000 -558.54604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1335400 2670.80000 -3794.50762 2020.13053 -5814.63814 296.07570 DYNA PROP> 21.27833 -3777.30693 2077.78266 17.20069 837.81906 DYNA INTERN> 647.54626 940.54845 0.00000 386.23749 286.81920 DYNA EXTERN> -1861.00234 -3689.21025 0.00000 -2525.57696 0.00000 DYNA PRESS> 0.00000 -558.54604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335400 UPDECI: Nonbond update at step 1335420 UPDECI: Nonbond update at step 1335440 UPDECI: Nonbond update at step 1335460 UPDECI: Nonbond update at step 1335480 DYNA> 1335500 2671.00000 -3794.64266 2048.23997 -5842.88263 300.19550 DYNA PROP> 21.17464 -3775.22627 2105.46331 19.41639 2545.48161 DYNA INTERN> 650.23320 923.53226 0.00000 389.02276 295.90775 DYNA EXTERN> -1880.56432 -3689.46502 0.00000 -2531.54927 0.00000 DYNA PRESS> 0.00000 -1696.98774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335500 UPDECI: Nonbond update at step 1335520 UPDECI: Nonbond update at step 1335540 UPDECI: Nonbond update at step 1335560 UPDECI: Nonbond update at step 1335580 DYNA> 1335600 2671.20000 -3795.82263 2054.66650 -5850.48913 301.13739 DYNA PROP> 20.95398 -3775.38547 2110.75388 20.43716 1916.41164 DYNA INTERN> 650.86452 914.84202 0.00000 371.62986 275.51718 DYNA EXTERN> -1850.81984 -3658.95497 0.00000 -2553.56791 0.00000 DYNA PRESS> 0.00000 -1277.60776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1335600 2671.20000 -3795.82263 2054.66650 -5850.48913 301.13739 DYNA PROP> 20.95398 -3778.33441 2110.75388 17.48822 1916.41164 DYNA INTERN> 650.86452 914.84202 0.00000 371.62986 275.51718 DYNA EXTERN> -1850.81984 -3658.95497 0.00000 -2553.56791 0.00000 DYNA PRESS> 0.00000 -1277.60776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335600 UPDECI: Nonbond update at step 1335620 UPDECI: Nonbond update at step 1335640 UPDECI: Nonbond update at step 1335660 UPDECI: Nonbond update at step 1335680 DYNA> 1335700 2671.40000 -3795.91702 2090.89748 -5886.81449 306.44749 DYNA PROP> 20.88485 -3775.68199 2146.67898 20.23503 2351.30260 DYNA INTERN> 664.67167 870.11138 0.00000 389.57367 293.11598 DYNA EXTERN> -1848.23647 -3710.09579 0.00000 -2545.95493 0.00000 DYNA PRESS> 0.00000 -1567.53507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335700 UPDECI: Nonbond update at step 1335720 UPDECI: Nonbond update at step 1335740 UPDECI: Nonbond update at step 1335760 UPDECI: Nonbond update at step 1335780 DYNA> 1335800 2671.60000 -3793.78437 2007.45114 -5801.23551 294.21738 DYNA PROP> 21.17142 -3775.67325 2065.39069 18.11112 2360.47340 DYNA INTERN> 664.51815 920.50393 0.00000 395.13854 299.69644 DYNA EXTERN> -1851.01923 -3682.33222 0.00000 -2547.74112 0.00000 DYNA PRESS> 0.00000 -1573.64893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1335800 2671.60000 -3793.78437 2007.45114 -5801.23551 294.21738 DYNA PROP> 21.17142 -3769.97250 2065.39069 23.81187 2360.47340 DYNA INTERN> 664.51815 920.50393 0.00000 395.13854 299.69644 DYNA EXTERN> -1851.01923 -3682.33222 0.00000 -2547.74112 0.00000 DYNA PRESS> 0.00000 -1573.64893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335800 UPDECI: Nonbond update at step 1335820 UPDECI: Nonbond update at step 1335840 UPDECI: Nonbond update at step 1335860 UPDECI: Nonbond update at step 1335880 DYNA> 1335900 2671.80000 -3796.09426 2053.93408 -5850.02834 301.03004 DYNA PROP> 20.70776 -3775.05056 2109.32754 21.04370 1880.65578 DYNA INTERN> 621.54782 938.03493 0.00000 418.83759 305.70109 DYNA EXTERN> -1877.01551 -3713.83477 0.00000 -2543.29949 0.00000 DYNA PRESS> 0.00000 -1253.77052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1335900 UPDECI: Nonbond update at step 1335920 UPDECI: Nonbond update at step 1335940 UPDECI: Nonbond update at step 1335960 UPDECI: Nonbond update at step 1335980 DYNA> 1336000 2672.00000 -3795.02836 2055.33642 -5850.36478 301.23557 DYNA PROP> 20.90079 -3775.61254 2112.20852 19.41582 971.31664 DYNA INTERN> 634.58015 951.52078 0.00000 358.58783 316.21884 DYNA EXTERN> -1863.22926 -3726.20575 0.00000 -2521.83737 0.00000 DYNA PRESS> 0.00000 -647.54443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2672.00000 -3794.58804 2029.10011 -5823.68815 297.39031 AVER PROP> 21.13896 -3775.44248 2086.53936 19.14556 2054.97206 AVER INTERN> 660.86073 923.47900 0.00000 387.10301 296.12840 AVER EXTERN> -1855.47203 -3699.93424 0.00000 -2535.85303 0.00000 AVER PRESS> 0.00000 -1369.98137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2672.00000 1.05289 24.24131 24.87060 3.55287 FLUC PROP> 0.21314 0.29788 23.57748 1.12583 625.02309 FLUC INTERN> 17.61916 19.31900 0.00000 16.01136 12.37971 FLUC EXTERN> 16.25113 19.84945 0.00000 9.73174 0.00000 FLUC PRESS> 0.00000 416.68206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.07215860E-04 -6.07215860E-04 E AT STEP 0 : -3775.1386 -3775.1386 CORR. COEFFICIENT : -0.58845445 -0.58845445 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1336000 2672.00000 -3795.02836 2055.33642 -5850.36478 301.23557 DYNA PROP> 20.90079 -3778.43708 2112.20852 16.59128 971.31664 DYNA INTERN> 634.58015 951.52078 0.00000 358.58783 316.21884 DYNA EXTERN> -1863.22926 -3726.20575 0.00000 -2521.83737 0.00000 DYNA PRESS> 0.00000 -647.54443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336000 UPDECI: Nonbond update at step 1336020 UPDECI: Nonbond update at step 1336040 UPDECI: Nonbond update at step 1336060 UPDECI: Nonbond update at step 1336080 DYNA> 1336100 2672.20000 -3795.11688 2044.16085 -5839.27773 299.59765 DYNA PROP> 21.11197 -3776.20613 2101.98513 18.91076 1893.17455 DYNA INTERN> 654.93577 908.57494 0.00000 373.12438 310.98111 DYNA EXTERN> -1849.87996 -3713.75297 0.00000 -2523.26099 0.00000 DYNA PRESS> 0.00000 -1262.11637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336100 UPDECI: Nonbond update at step 1336120 UPDECI: Nonbond update at step 1336140 UPDECI: Nonbond update at step 1336160 UPDECI: Nonbond update at step 1336180 DYNA> 1336200 2672.40000 -3795.46254 2016.40970 -5811.87224 295.53037 DYNA PROP> 21.24613 -3776.18440 2073.68959 19.27814 1755.20365 DYNA INTERN> 690.88797 920.97228 0.00000 391.43072 298.59048 DYNA EXTERN> -1849.02764 -3730.67963 0.00000 -2534.04641 0.00000 DYNA PRESS> 0.00000 -1170.13577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1336200 2672.40000 -3795.46254 2016.40970 -5811.87224 295.53037 DYNA PROP> 21.24613 -3774.67164 2073.68959 20.79090 1755.20365 DYNA INTERN> 690.88797 920.97228 0.00000 391.43072 298.59048 DYNA EXTERN> -1849.02764 -3730.67963 0.00000 -2534.04641 0.00000 DYNA PRESS> 0.00000 -1170.13577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336200 UPDECI: Nonbond update at step 1336220 UPDECI: Nonbond update at step 1336240 UPDECI: Nonbond update at step 1336260 UPDECI: Nonbond update at step 1336280 DYNA> 1336300 2672.60000 -3795.87886 2055.53882 -5851.41769 301.26524 DYNA PROP> 21.14342 -3776.61154 2113.25077 19.26732 2114.67338 DYNA INTERN> 667.27145 926.92959 0.00000 389.93172 280.18191 DYNA EXTERN> -1829.32957 -3739.18970 0.00000 -2547.21310 0.00000 DYNA PRESS> 0.00000 -1409.78225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336300 UPDECI: Nonbond update at step 1336320 UPDECI: Nonbond update at step 1336340 UPDECI: Nonbond update at step 1336360 UPDECI: Nonbond update at step 1336380 DYNA> 1336400 2672.80000 -3793.78500 2029.25724 -5823.04224 297.41334 DYNA PROP> 21.32411 -3776.62133 2088.91253 17.16367 1419.95367 DYNA INTERN> 660.68702 935.10490 0.00000 393.36430 305.82967 DYNA EXTERN> -1820.63913 -3738.65348 0.00000 -2558.73551 0.00000 DYNA PRESS> 0.00000 -946.63578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1336400 2672.80000 -3793.78500 2029.25724 -5823.04224 297.41334 DYNA PROP> 21.32411 -3775.09574 2088.91253 18.68927 1419.95367 DYNA INTERN> 660.68702 935.10490 0.00000 393.36430 305.82967 DYNA EXTERN> -1820.63913 -3738.65348 0.00000 -2558.73551 0.00000 DYNA PRESS> 0.00000 -946.63578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336400 UPDECI: Nonbond update at step 1336420 UPDECI: Nonbond update at step 1336440 UPDECI: Nonbond update at step 1336460 UPDECI: Nonbond update at step 1336480 DYNA> 1336500 2673.00000 -3797.22250 2057.00530 -5854.22780 301.48017 DYNA PROP> 20.85593 -3776.09892 2113.47917 21.12359 1350.07984 DYNA INTERN> 637.83295 926.27951 0.00000 383.80455 309.11401 DYNA EXTERN> -1841.04651 -3706.19476 0.00000 -2564.01757 0.00000 DYNA PRESS> 0.00000 -900.05323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336500 UPDECI: Nonbond update at step 1336520 UPDECI: Nonbond update at step 1336540 UPDECI: Nonbond update at step 1336560 UPDECI: Nonbond update at step 1336580 DYNA> 1336600 2673.20000 -3797.30013 2033.70693 -5831.00706 298.06550 DYNA PROP> 20.89573 -3776.40001 2090.45327 20.90012 1949.71391 DYNA INTERN> 641.13281 950.97815 0.00000 382.79631 307.55800 DYNA EXTERN> -1828.92416 -3736.13607 0.00000 -2548.41209 0.00000 DYNA PRESS> 0.00000 -1299.80927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1336600 2673.20000 -3797.30013 2033.70693 -5831.00706 298.06550 DYNA PROP> 20.89573 -3781.48853 2090.45327 15.81160 1949.71391 DYNA INTERN> 641.13281 950.97815 0.00000 382.79631 307.55800 DYNA EXTERN> -1828.92416 -3736.13607 0.00000 -2548.41209 0.00000 DYNA PRESS> 0.00000 -1299.80927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336600 UPDECI: Nonbond update at step 1336620 UPDECI: Nonbond update at step 1336640 UPDECI: Nonbond update at step 1336660 UPDECI: Nonbond update at step 1336680 DYNA> 1336700 2673.40000 -3794.44140 2009.30276 -5803.74416 294.48876 DYNA PROP> 21.42584 -3776.50999 2068.97365 17.93141 1488.91948 DYNA INTERN> 675.28598 932.00984 0.00000 374.56770 295.80814 DYNA EXTERN> -1822.13373 -3695.74870 0.00000 -2563.53340 0.00000 DYNA PRESS> 0.00000 -992.61298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336700 UPDECI: Nonbond update at step 1336720 UPDECI: Nonbond update at step 1336740 UPDECI: Nonbond update at step 1336760 UPDECI: Nonbond update at step 1336780 DYNA> 1336800 2673.60000 -3794.77345 1982.77344 -5777.54689 290.60055 DYNA PROP> 21.15752 -3776.21342 2041.37291 18.56004 3173.37640 DYNA INTERN> 662.30877 970.46306 0.00000 386.72469 291.45256 DYNA EXTERN> -1808.26937 -3721.14262 0.00000 -2559.08398 0.00000 DYNA PRESS> 0.00000 -2115.58426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1336800 2673.60000 -3794.77345 1982.77344 -5777.54689 290.60055 DYNA PROP> 21.15752 -3774.84646 2041.37291 19.92699 3173.37640 DYNA INTERN> 662.30877 970.46306 0.00000 386.72469 291.45256 DYNA EXTERN> -1808.26937 -3721.14262 0.00000 -2559.08398 0.00000 DYNA PRESS> 0.00000 -2115.58426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336800 UPDECI: Nonbond update at step 1336820 UPDECI: Nonbond update at step 1336840 UPDECI: Nonbond update at step 1336860 UPDECI: Nonbond update at step 1336880 DYNA> 1336900 2673.80000 -3796.32669 2044.13594 -5840.46263 299.59400 DYNA PROP> 20.83026 -3775.23024 2100.76403 21.09645 3438.54606 DYNA INTERN> 643.05157 924.38077 0.00000 376.06316 327.18881 DYNA EXTERN> -1860.66773 -3703.17917 0.00000 -2547.30004 0.00000 DYNA PRESS> 0.00000 -2292.36404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1336900 UPDECI: Nonbond update at step 1336920 UPDECI: Nonbond update at step 1336940 UPDECI: Nonbond update at step 1336960 UPDECI: Nonbond update at step 1336980 DYNA> 1337000 2674.00000 -3795.05366 2021.65535 -5816.70901 296.29918 DYNA PROP> 21.13548 -3774.84923 2079.73212 20.20444 2969.42306 DYNA INTERN> 649.31311 928.26982 0.00000 394.97942 291.30444 DYNA EXTERN> -1869.42419 -3673.66849 0.00000 -2537.48312 0.00000 DYNA PRESS> 0.00000 -1979.61537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2674.00000 -3795.35742 2028.25849 -5823.61591 297.26696 AVER PROP> 21.20267 -3776.04699 2086.19787 19.31043 2124.57990 AVER INTERN> 662.22791 927.26312 0.00000 388.67638 298.54640 AVER EXTERN> -1835.19898 -3717.62194 0.00000 -2547.50879 0.00000 AVER PRESS> 0.00000 -1416.38660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2674.00000 1.21143 24.03950 24.84124 3.52329 FLUC PROP> 0.22871 0.57446 23.31458 1.19474 776.48239 FLUC INTERN> 17.90353 20.87853 0.00000 13.22751 11.93206 FLUC EXTERN> 19.13034 20.41831 0.00000 13.77960 0.00000 FLUC PRESS> 0.00000 517.65492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03768324E-03 1.03768324E-03 E AT STEP 0 : -3776.5663 -3776.5663 CORR. COEFFICIENT : 0.52145353 0.52145353 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1337000 2674.00000 -3795.05366 2021.65535 -5816.70901 296.29918 DYNA PROP> 21.13548 -3784.95620 2079.73212 10.09746 2969.42306 DYNA INTERN> 649.31311 928.26982 0.00000 394.97942 291.30444 DYNA EXTERN> -1869.42419 -3673.66849 0.00000 -2537.48312 0.00000 DYNA PRESS> 0.00000 -1979.61537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337000 UPDECI: Nonbond update at step 1337020 UPDECI: Nonbond update at step 1337040 UPDECI: Nonbond update at step 1337060 UPDECI: Nonbond update at step 1337080 DYNA> 1337100 2674.20000 -3795.45773 2067.24062 -5862.69835 302.98028 DYNA PROP> 21.00246 -3773.41817 2123.83995 22.03956 734.13397 DYNA INTERN> 664.50383 915.61903 0.00000 372.07627 283.78654 DYNA EXTERN> -1876.73066 -3690.39132 0.00000 -2531.56203 0.00000 DYNA PRESS> 0.00000 -489.42264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337100 UPDECI: Nonbond update at step 1337120 UPDECI: Nonbond update at step 1337140 UPDECI: Nonbond update at step 1337160 UPDECI: Nonbond update at step 1337180 DYNA> 1337200 2674.40000 -3793.17983 2034.73725 -5827.91708 298.21650 DYNA PROP> 20.99899 -3772.76887 2091.89919 20.41097 1643.64513 DYNA INTERN> 638.14479 916.33471 0.00000 379.99102 300.39838 DYNA EXTERN> -1873.64834 -3670.57297 0.00000 -2518.56466 0.00000 DYNA PRESS> 0.00000 -1095.76342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1337200 2674.40000 -3793.17983 2034.73725 -5827.91708 298.21650 DYNA PROP> 20.99899 -3775.40623 2091.89919 17.77361 1643.64513 DYNA INTERN> 638.14479 916.33471 0.00000 379.99102 300.39838 DYNA EXTERN> -1873.64834 -3670.57297 0.00000 -2518.56466 0.00000 DYNA PRESS> 0.00000 -1095.76342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337200 UPDECI: Nonbond update at step 1337220 UPDECI: Nonbond update at step 1337240 UPDECI: Nonbond update at step 1337260 UPDECI: Nonbond update at step 1337280 DYNA> 1337300 2674.60000 -3789.64289 1968.59945 -5758.24234 288.52317 DYNA PROP> 21.50122 -3772.60877 2028.46051 17.03412 1691.21388 DYNA INTERN> 685.68112 966.75350 0.00000 385.85592 309.19699 DYNA EXTERN> -1850.22025 -3738.15325 0.00000 -2517.35636 0.00000 DYNA PRESS> 0.00000 -1127.47592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337300 UPDECI: Nonbond update at step 1337320 UPDECI: Nonbond update at step 1337340 UPDECI: Nonbond update at step 1337360 UPDECI: Nonbond update at step 1337380 DYNA> 1337400 2674.80000 -3791.85281 2000.23885 -5792.09166 293.16033 DYNA PROP> 20.98642 -3772.89415 2057.10586 18.95865 843.80930 DYNA INTERN> 654.67693 949.78160 0.00000 361.08303 320.59459 DYNA EXTERN> -1829.08947 -3716.52677 0.00000 -2532.61157 0.00000 DYNA PRESS> 0.00000 -562.53953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1337400 2674.80000 -3791.85281 2000.23885 -5792.09166 293.16033 DYNA PROP> 20.98642 -3776.97066 2057.10586 14.88214 843.80930 DYNA INTERN> 654.67693 949.78160 0.00000 361.08303 320.59459 DYNA EXTERN> -1829.08947 -3716.52677 0.00000 -2532.61157 0.00000 DYNA PRESS> 0.00000 -562.53953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337400 UPDECI: Nonbond update at step 1337420 UPDECI: Nonbond update at step 1337440 UPDECI: Nonbond update at step 1337460 UPDECI: Nonbond update at step 1337480 DYNA> 1337500 2675.00000 -3791.58035 1973.86957 -5765.44992 289.29557 DYNA PROP> 21.21896 -3773.72200 2032.43984 17.85834 1422.33174 DYNA INTERN> 662.27234 953.98498 0.00000 374.94856 293.09512 DYNA EXTERN> -1807.03341 -3706.77004 0.00000 -2535.94746 0.00000 DYNA PRESS> 0.00000 -948.22116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337500 UPDECI: Nonbond update at step 1337520 UPDECI: Nonbond update at step 1337540 UPDECI: Nonbond update at step 1337560 UPDECI: Nonbond update at step 1337580 DYNA> 1337600 2675.20000 -3792.10774 2006.83479 -5798.94253 294.12704 DYNA PROP> 21.14285 -3773.87985 2064.94538 18.22789 2768.92615 DYNA INTERN> 670.22847 956.62370 0.00000 367.69057 300.01933 DYNA EXTERN> -1836.22378 -3697.35216 0.00000 -2559.92866 0.00000 DYNA PRESS> 0.00000 -1845.95077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1337600 2675.20000 -3792.10774 2006.83479 -5798.94253 294.12704 DYNA PROP> 21.14285 -3775.86107 2064.94538 16.24667 2768.92615 DYNA INTERN> 670.22847 956.62370 0.00000 367.69057 300.01933 DYNA EXTERN> -1836.22378 -3697.35216 0.00000 -2559.92866 0.00000 DYNA PRESS> 0.00000 -1845.95077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337600 UPDECI: Nonbond update at step 1337620 UPDECI: Nonbond update at step 1337640 UPDECI: Nonbond update at step 1337660 UPDECI: Nonbond update at step 1337680 DYNA> 1337700 2675.40000 -3792.95175 2000.74612 -5793.69787 293.23467 DYNA PROP> 20.95386 -3774.10535 2058.00684 18.84640 2197.44826 DYNA INTERN> 629.51046 982.49345 0.00000 378.44696 298.99966 DYNA EXTERN> -1839.11764 -3688.52801 0.00000 -2555.50276 0.00000 DYNA PRESS> 0.00000 -1464.96551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337700 UPDECI: Nonbond update at step 1337720 UPDECI: Nonbond update at step 1337740 UPDECI: Nonbond update at step 1337760 UPDECI: Nonbond update at step 1337780 DYNA> 1337800 2675.60000 -3794.20366 2014.32441 -5808.52807 295.22474 DYNA PROP> 21.18987 -3775.24636 2072.23964 18.95730 1456.44827 DYNA INTERN> 665.41807 941.93993 0.00000 362.89542 293.87154 DYNA EXTERN> -1826.85602 -3705.75658 0.00000 -2540.04043 0.00000 DYNA PRESS> 0.00000 -970.96552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1337800 2675.60000 -3794.20366 2014.32441 -5808.52807 295.22474 DYNA PROP> 21.18987 -3777.13878 2072.23964 17.06488 1456.44827 DYNA INTERN> 665.41807 941.93993 0.00000 362.89542 293.87154 DYNA EXTERN> -1826.85602 -3705.75658 0.00000 -2540.04043 0.00000 DYNA PRESS> 0.00000 -970.96552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337800 UPDECI: Nonbond update at step 1337820 UPDECI: Nonbond update at step 1337840 UPDECI: Nonbond update at step 1337860 UPDECI: Nonbond update at step 1337880 DYNA> 1337900 2675.80000 -3792.46913 1985.94113 -5778.41026 291.06481 DYNA PROP> 21.04454 -3774.17614 2043.65389 18.29299 476.87762 DYNA INTERN> 628.79889 963.31470 0.00000 360.15063 301.23472 DYNA EXTERN> -1821.84999 -3674.96895 0.00000 -2535.09026 0.00000 DYNA PRESS> 0.00000 -317.91842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1337900 UPDECI: Nonbond update at step 1337920 UPDECI: Nonbond update at step 1337940 UPDECI: Nonbond update at step 1337960 UPDECI: Nonbond update at step 1337980 DYNA> 1338000 2676.00000 -3794.87206 2052.01049 -5846.88255 300.74812 DYNA PROP> 20.85901 -3774.71977 2108.33878 20.15228 2203.12751 DYNA INTERN> 657.50973 938.73279 0.00000 359.79190 287.57717 DYNA EXTERN> -1822.58235 -3719.59690 0.00000 -2548.31489 0.00000 DYNA PRESS> 0.00000 -1468.75167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2676.00000 -3792.93298 2024.38814 -5817.32112 296.69971 AVER PROP> 21.12931 -3773.70113 2082.06753 19.23185 2073.84950 AVER INTERN> 658.57293 937.19022 0.00000 376.79261 298.72684 AVER EXTERN> -1851.94356 -3699.14416 0.00000 -2537.51600 0.00000 AVER PRESS> 0.00000 -1382.56633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2676.00000 1.38872 24.28697 25.14338 3.55956 FLUC PROP> 0.25299 0.78418 23.56809 1.25950 726.67022 FLUC INTERN> 18.50413 21.07893 0.00000 11.84922 11.83342 FLUC EXTERN> 18.58812 22.02007 0.00000 13.91059 0.00000 FLUC PRESS> 0.00000 484.44681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.59382355E-03 -1.59382355E-03 E AT STEP 0 : -3772.9034 -3772.9034 CORR. COEFFICIENT : -0.58672547 -0.58672547 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1338000 2676.00000 -3794.87206 2052.01049 -5846.88255 300.74812 DYNA PROP> 20.85901 -3770.77564 2108.33878 24.09642 2203.12751 DYNA INTERN> 657.50973 938.73279 0.00000 359.79190 287.57717 DYNA EXTERN> -1822.58235 -3719.59690 0.00000 -2548.31489 0.00000 DYNA PRESS> 0.00000 -1468.75167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338000 UPDECI: Nonbond update at step 1338020 UPDECI: Nonbond update at step 1338040 UPDECI: Nonbond update at step 1338060 UPDECI: Nonbond update at step 1338080 DYNA> 1338100 2676.20000 -3794.31869 2069.17345 -5863.49214 303.26356 DYNA PROP> 20.79146 -3773.65442 2124.44277 20.66427 1798.80845 DYNA INTERN> 653.95419 918.85242 0.00000 384.05249 282.08322 DYNA EXTERN> -1874.22771 -3681.87761 0.00000 -2546.32914 0.00000 DYNA PRESS> 0.00000 -1199.20563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338100 UPDECI: Nonbond update at step 1338120 UPDECI: Nonbond update at step 1338140 UPDECI: Nonbond update at step 1338160 UPDECI: Nonbond update at step 1338180 DYNA> 1338200 2676.40000 -3792.37357 2040.88651 -5833.26008 299.11775 DYNA PROP> 21.00597 -3773.58637 2097.71133 18.78720 2275.65547 DYNA INTERN> 653.64675 960.19272 0.00000 367.43096 311.83332 DYNA EXTERN> -1913.45166 -3666.74352 0.00000 -2546.16864 0.00000 DYNA PRESS> 0.00000 -1517.10364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1338200 2676.40000 -3792.37357 2040.88651 -5833.26008 299.11775 DYNA PROP> 21.00597 -3773.66929 2097.71133 18.70429 2275.65547 DYNA INTERN> 653.64675 960.19272 0.00000 367.43096 311.83332 DYNA EXTERN> -1913.45166 -3666.74352 0.00000 -2546.16864 0.00000 DYNA PRESS> 0.00000 -1517.10364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338200 UPDECI: Nonbond update at step 1338220 UPDECI: Nonbond update at step 1338240 UPDECI: Nonbond update at step 1338260 UPDECI: Nonbond update at step 1338280 DYNA> 1338300 2676.60000 -3791.88681 2074.92209 -5866.80890 304.10610 DYNA PROP> 21.05954 -3772.71463 2131.70248 19.17218 2035.03815 DYNA INTERN> 652.38945 911.15941 0.00000 363.01362 283.71720 DYNA EXTERN> -1809.49022 -3738.59311 0.00000 -2529.00525 0.00000 DYNA PRESS> 0.00000 -1356.69210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338300 UPDECI: Nonbond update at step 1338320 UPDECI: Nonbond update at step 1338340 UPDECI: Nonbond update at step 1338360 UPDECI: Nonbond update at step 1338380 DYNA> 1338400 2676.80000 -3791.94793 2003.11339 -5795.06132 293.58163 DYNA PROP> 20.87448 -3772.41116 2059.81011 19.53677 1703.63916 DYNA INTERN> 640.87044 940.79859 0.00000 390.71095 318.89010 DYNA EXTERN> -1856.85426 -3705.53069 0.00000 -2523.94644 0.00000 DYNA PRESS> 0.00000 -1135.75944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1338400 2676.80000 -3791.94793 2003.11339 -5795.06132 293.58163 DYNA PROP> 20.87448 -3769.91202 2059.81011 22.03591 1703.63916 DYNA INTERN> 640.87044 940.79859 0.00000 390.71095 318.89010 DYNA EXTERN> -1856.85426 -3705.53069 0.00000 -2523.94644 0.00000 DYNA PRESS> 0.00000 -1135.75944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338400 UPDECI: Nonbond update at step 1338420 UPDECI: Nonbond update at step 1338440 UPDECI: Nonbond update at step 1338460 UPDECI: Nonbond update at step 1338480 DYNA> 1338500 2677.00000 -3793.07429 2049.51903 -5842.59332 300.38296 DYNA PROP> 20.88605 -3772.32061 2105.32306 20.75368 1745.90733 DYNA INTERN> 667.74296 911.23979 0.00000 386.21752 287.66901 DYNA EXTERN> -1876.60246 -3695.16393 0.00000 -2523.69621 0.00000 DYNA PRESS> 0.00000 -1163.93822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338500 UPDECI: Nonbond update at step 1338520 UPDECI: Nonbond update at step 1338540 UPDECI: Nonbond update at step 1338560 UPDECI: Nonbond update at step 1338580 DYNA> 1338600 2677.20000 -3790.03321 2009.14915 -5799.18236 294.46624 DYNA PROP> 21.17595 -3772.70614 2067.74609 17.32707 1462.60422 DYNA INTERN> 651.31546 978.52325 0.00000 390.19594 302.60584 DYNA EXTERN> -1909.16761 -3691.97978 0.00000 -2520.67546 0.00000 DYNA PRESS> 0.00000 -975.06948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1338600 2677.20000 -3790.03321 2009.14915 -5799.18236 294.46624 DYNA PROP> 21.17595 -3769.51917 2067.74609 20.51405 1462.60422 DYNA INTERN> 651.31546 978.52325 0.00000 390.19594 302.60584 DYNA EXTERN> -1909.16761 -3691.97978 0.00000 -2520.67546 0.00000 DYNA PRESS> 0.00000 -975.06948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338600 UPDECI: Nonbond update at step 1338620 UPDECI: Nonbond update at step 1338640 UPDECI: Nonbond update at step 1338660 UPDECI: Nonbond update at step 1338680 DYNA> 1338700 2677.40000 -3790.26608 2001.67790 -5791.94398 293.37124 DYNA PROP> 21.19497 -3772.26037 2059.09711 18.00571 2232.67385 DYNA INTERN> 663.80527 937.86412 0.00000 395.24598 302.38836 DYNA EXTERN> -1882.28083 -3682.15569 0.00000 -2526.81119 0.00000 DYNA PRESS> 0.00000 -1488.44924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338700 UPDECI: Nonbond update at step 1338720 UPDECI: Nonbond update at step 1338740 UPDECI: Nonbond update at step 1338760 UPDECI: Nonbond update at step 1338780 DYNA> 1338800 2677.60000 -3792.21780 2067.72651 -5859.94431 303.05150 DYNA PROP> 20.61287 -3771.20924 2122.61592 21.00857 1407.22849 DYNA INTERN> 643.63431 900.58875 0.00000 371.37866 288.33038 DYNA EXTERN> -1839.25299 -3701.26993 0.00000 -2523.35349 0.00000 DYNA PRESS> 0.00000 -938.15233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1338800 2677.60000 -3792.21780 2067.72651 -5859.94431 303.05150 DYNA PROP> 20.61287 -3764.15520 2122.61592 28.06260 1407.22849 DYNA INTERN> 643.63431 900.58875 0.00000 371.37866 288.33038 DYNA EXTERN> -1839.25299 -3701.26993 0.00000 -2523.35349 0.00000 DYNA PRESS> 0.00000 -938.15233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338800 UPDECI: Nonbond update at step 1338820 UPDECI: Nonbond update at step 1338840 UPDECI: Nonbond update at step 1338860 UPDECI: Nonbond update at step 1338880 DYNA> 1338900 2677.80000 -3792.50448 2016.81442 -5809.31889 295.58968 DYNA PROP> 20.83949 -3772.62857 2072.96016 19.87591 2779.51797 DYNA INTERN> 674.29491 941.22955 0.00000 375.84699 310.15240 DYNA EXTERN> -1857.92826 -3722.95021 0.00000 -2529.96427 0.00000 DYNA PRESS> 0.00000 -1853.01198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1338900 UPDECI: Nonbond update at step 1338920 UPDECI: Nonbond update at step 1338940 UPDECI: Nonbond update at step 1338960 UPDECI: Nonbond update at step 1338980 DYNA> 1339000 2678.00000 -3790.45598 2013.40039 -5803.85637 295.08932 DYNA PROP> 21.27076 -3772.52868 2071.51703 17.92730 1679.16606 DYNA INTERN> 680.67280 929.79611 0.00000 388.68345 291.83579 DYNA EXTERN> -1875.91891 -3676.87794 0.00000 -2542.04768 0.00000 DYNA PRESS> 0.00000 -1119.44404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2678.00000 -3791.77295 2036.19585 -5827.96880 298.43028 AVER PROP> 21.02175 -3772.81019 2093.09180 18.96277 2036.76054 AVER INTERN> 657.47170 936.01685 0.00000 376.77265 301.65988 AVER EXTERN> -1862.01265 -3705.73023 0.00000 -2532.14699 0.00000 AVER PRESS> 0.00000 -1357.84036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2678.00000 1.34822 24.21074 25.01323 3.54839 FLUC PROP> 0.22347 0.79180 23.58193 1.19836 717.71012 FLUC INTERN> 17.80971 19.86298 0.00000 12.72469 12.45051 FLUC EXTERN> 19.24737 19.63245 0.00000 9.92713 0.00000 FLUC PRESS> 0.00000 478.47342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16186284E-03 2.16186284E-03 E AT STEP 0 : -3773.8922 -3773.8922 CORR. COEFFICIENT : 0.78817438 0.78817438 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1339000 2678.00000 -3790.45598 2013.40039 -5803.85637 295.08932 DYNA PROP> 21.27076 -3767.21457 2071.51703 23.24141 1679.16606 DYNA INTERN> 680.67280 929.79611 0.00000 388.68345 291.83579 DYNA EXTERN> -1875.91891 -3676.87794 0.00000 -2542.04768 0.00000 DYNA PRESS> 0.00000 -1119.44404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339000 UPDECI: Nonbond update at step 1339020 UPDECI: Nonbond update at step 1339040 UPDECI: Nonbond update at step 1339060 UPDECI: Nonbond update at step 1339080 DYNA> 1339100 2678.20000 -3788.71362 1996.59076 -5785.30438 292.62565 DYNA PROP> 21.47401 -3772.35163 2055.82644 16.36199 2403.20169 DYNA INTERN> 712.99660 912.34925 0.00000 390.61769 292.25446 DYNA EXTERN> -1865.42212 -3691.65299 0.00000 -2536.44727 0.00000 DYNA PRESS> 0.00000 -1602.13446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339100 UPDECI: Nonbond update at step 1339120 UPDECI: Nonbond update at step 1339140 UPDECI: Nonbond update at step 1339160 UPDECI: Nonbond update at step 1339180 DYNA> 1339200 2678.40000 -3790.08254 2016.09530 -5806.17784 295.48429 DYNA PROP> 20.93196 -3770.89403 2073.06097 19.18851 1964.38785 DYNA INTERN> 660.60267 909.55981 0.00000 406.00750 299.48234 DYNA EXTERN> -1853.75879 -3696.17491 0.00000 -2531.89647 0.00000 DYNA PRESS> 0.00000 -1309.59190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1339200 2678.40000 -3790.08254 2016.09530 -5806.17784 295.48429 DYNA PROP> 20.93196 -3768.41461 2073.06097 21.66793 1964.38785 DYNA INTERN> 660.60267 909.55981 0.00000 406.00750 299.48234 DYNA EXTERN> -1853.75879 -3696.17491 0.00000 -2531.89647 0.00000 DYNA PRESS> 0.00000 -1309.59190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339200 UPDECI: Nonbond update at step 1339220 UPDECI: Nonbond update at step 1339240 UPDECI: Nonbond update at step 1339260 UPDECI: Nonbond update at step 1339280 DYNA> 1339300 2678.60000 -3790.16774 2003.59653 -5793.76428 293.65244 DYNA PROP> 21.15744 -3771.15005 2061.12167 19.01769 3554.94729 DYNA INTERN> 666.24981 934.17548 0.00000 397.92462 295.97122 DYNA EXTERN> -1877.14530 -3670.01738 0.00000 -2540.92273 0.00000 DYNA PRESS> 0.00000 -2369.96486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339300 UPDECI: Nonbond update at step 1339320 UPDECI: Nonbond update at step 1339340 UPDECI: Nonbond update at step 1339360 UPDECI: Nonbond update at step 1339380 DYNA> 1339400 2678.80000 -3789.52777 2004.22885 -5793.75662 293.74511 DYNA PROP> 21.38696 -3771.59264 2062.92389 17.93513 2800.46712 DYNA INTERN> 688.85456 943.30561 0.00000 383.65427 294.94121 DYNA EXTERN> -1843.52660 -3719.62336 0.00000 -2541.36232 0.00000 DYNA PRESS> 0.00000 -1866.97808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1339400 2678.80000 -3789.52777 2004.22885 -5793.75662 293.74511 DYNA PROP> 21.38696 -3768.90751 2062.92389 20.62026 2800.46712 DYNA INTERN> 688.85456 943.30561 0.00000 383.65427 294.94121 DYNA EXTERN> -1843.52660 -3719.62336 0.00000 -2541.36232 0.00000 DYNA PRESS> 0.00000 -1866.97808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339400 UPDECI: Nonbond update at step 1339420 UPDECI: Nonbond update at step 1339440 UPDECI: Nonbond update at step 1339460 UPDECI: Nonbond update at step 1339480 DYNA> 1339500 2679.00000 -3790.85102 2038.88053 -5829.73155 298.82375 DYNA PROP> 20.93231 -3771.43269 2096.23688 19.41833 1367.52527 DYNA INTERN> 629.38491 957.85172 0.00000 373.51811 299.82561 DYNA EXTERN> -1833.04844 -3720.27000 0.00000 -2536.99345 0.00000 DYNA PRESS> 0.00000 -911.68351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339500 UPDECI: Nonbond update at step 1339520 UPDECI: Nonbond update at step 1339540 UPDECI: Nonbond update at step 1339560 UPDECI: Nonbond update at step 1339580 DYNA> 1339600 2679.20000 -3791.49901 2028.81181 -5820.31081 297.34805 DYNA PROP> 21.05349 -3771.70023 2085.76135 19.79878 3259.09972 DYNA INTERN> 650.35935 925.81344 0.00000 378.18882 298.38262 DYNA EXTERN> -1839.19959 -3681.52393 0.00000 -2552.33152 0.00000 DYNA PRESS> 0.00000 -2172.73315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1339600 2679.20000 -3791.49901 2028.81181 -5820.31081 297.34805 DYNA PROP> 21.05349 -3771.60930 2085.76135 19.88971 3259.09972 DYNA INTERN> 650.35935 925.81344 0.00000 378.18882 298.38262 DYNA EXTERN> -1839.19959 -3681.52393 0.00000 -2552.33152 0.00000 DYNA PRESS> 0.00000 -2172.73315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339600 UPDECI: Nonbond update at step 1339620 UPDECI: Nonbond update at step 1339640 UPDECI: Nonbond update at step 1339660 UPDECI: Nonbond update at step 1339680 DYNA> 1339700 2679.40000 -3791.05624 2062.80010 -5853.85634 302.32947 DYNA PROP> 21.19463 -3771.83092 2120.40265 19.22532 3090.83706 DYNA INTERN> 647.14731 904.15634 0.00000 352.44418 309.51142 DYNA EXTERN> -1792.16801 -3730.02831 0.00000 -2544.91927 0.00000 DYNA PRESS> 0.00000 -2060.55804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339700 UPDECI: Nonbond update at step 1339720 UPDECI: Nonbond update at step 1339740 UPDECI: Nonbond update at step 1339760 UPDECI: Nonbond update at step 1339780 DYNA> 1339800 2679.60000 -3792.07130 2029.28680 -5821.35810 297.41767 DYNA PROP> 20.98335 -3772.12669 2086.73362 19.94461 1336.78562 DYNA INTERN> 652.85175 947.12588 0.00000 371.06382 289.01769 DYNA EXTERN> -1818.54463 -3716.97714 0.00000 -2545.89548 0.00000 DYNA PRESS> 0.00000 -891.19042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1339800 2679.60000 -3792.07130 2029.28680 -5821.35810 297.41767 DYNA PROP> 20.98335 -3775.86482 2086.73362 16.20648 1336.78562 DYNA INTERN> 652.85175 947.12588 0.00000 371.06382 289.01769 DYNA EXTERN> -1818.54463 -3716.97714 0.00000 -2545.89548 0.00000 DYNA PRESS> 0.00000 -891.19042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339800 UPDECI: Nonbond update at step 1339820 UPDECI: Nonbond update at step 1339840 UPDECI: Nonbond update at step 1339860 UPDECI: Nonbond update at step 1339880 DYNA> 1339900 2679.80000 -3791.86418 2036.91299 -5828.77716 298.53538 DYNA PROP> 21.06618 -3771.70561 2093.79589 20.15857 1827.39107 DYNA INTERN> 658.65030 932.42146 0.00000 386.84221 300.66400 DYNA EXTERN> -1852.01254 -3702.25503 0.00000 -2553.08756 0.00000 DYNA PRESS> 0.00000 -1218.26072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1339900 UPDECI: Nonbond update at step 1339920 UPDECI: Nonbond update at step 1339940 UPDECI: Nonbond update at step 1339960 UPDECI: Nonbond update at step 1339980 DYNA> 1340000 2680.00000 -3791.67498 2042.40657 -5834.08155 299.34054 DYNA PROP> 21.21919 -3771.57028 2100.33384 20.10471 1681.27978 DYNA INTERN> 667.10724 935.40116 0.00000 373.79195 298.22013 DYNA EXTERN> -1876.39769 -3691.73408 0.00000 -2540.47027 0.00000 DYNA PRESS> 0.00000 -1120.85319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2680.00000 -3790.82418 2027.13377 -5817.95795 297.10212 AVER PROP> 21.11914 -3771.64594 2084.66708 19.17825 2129.94509 AVER INTERN> 660.21670 929.19370 0.00000 380.57809 303.81776 AVER EXTERN> -1849.64764 -3698.65221 0.00000 -2543.46433 0.00000 AVER PRESS> 0.00000 -1419.96339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2680.00000 1.12043 23.66122 24.33317 3.46785 FLUC PROP> 0.22501 0.38737 23.05613 1.13483 739.38922 FLUC INTERN> 17.45253 19.29214 0.00000 13.26220 13.28839 FLUC EXTERN> 20.68755 19.72267 0.00000 6.73367 0.00000 FLUC PRESS> 0.00000 492.92615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.46294597E-04 -3.46294597E-04 E AT STEP 0 : -3771.4726 -3771.4726 CORR. COEFFICIENT : -0.25806392 -0.25806392 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1340000 2680.00000 -3791.67498 2042.40657 -5834.08155 299.34054 DYNA PROP> 21.21919 -3768.47865 2100.33384 23.19634 1681.27978 DYNA INTERN> 667.10724 935.40116 0.00000 373.79195 298.22013 DYNA EXTERN> -1876.39769 -3691.73408 0.00000 -2540.47027 0.00000 DYNA PRESS> 0.00000 -1120.85319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340000 UPDECI: Nonbond update at step 1340020 UPDECI: Nonbond update at step 1340040 UPDECI: Nonbond update at step 1340060 UPDECI: Nonbond update at step 1340080 DYNA> 1340100 2680.20000 -3791.11325 2082.42833 -5873.54158 305.20623 DYNA PROP> 21.12686 -3771.25227 2139.84681 19.86098 2449.23884 DYNA INTERN> 631.42721 937.18487 0.00000 360.20088 314.40418 DYNA EXTERN> -1892.98134 -3681.37611 0.00000 -2542.40128 0.00000 DYNA PRESS> 0.00000 -1632.82590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340100 UPDECI: Nonbond update at step 1340120 UPDECI: Nonbond update at step 1340140 UPDECI: Nonbond update at step 1340160 UPDECI: Nonbond update at step 1340180 DYNA> 1340200 2680.40000 -3787.49818 1982.26831 -5769.76649 290.52652 DYNA PROP> 21.46105 -3770.59602 2042.23142 16.90216 3422.78421 DYNA INTERN> 667.59695 972.60353 0.00000 374.85112 309.32392 DYNA EXTERN> -1866.66218 -3701.61397 0.00000 -2525.86586 0.00000 DYNA PRESS> 0.00000 -2281.85614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1340200 2680.40000 -3787.49818 1982.26831 -5769.76649 290.52652 DYNA PROP> 21.46105 -3763.25171 2042.23142 24.24647 3422.78421 DYNA INTERN> 667.59695 972.60353 0.00000 374.85112 309.32392 DYNA EXTERN> -1866.66218 -3701.61397 0.00000 -2525.86586 0.00000 DYNA PRESS> 0.00000 -2281.85614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340200 UPDECI: Nonbond update at step 1340220 UPDECI: Nonbond update at step 1340240 UPDECI: Nonbond update at step 1340260 UPDECI: Nonbond update at step 1340280 DYNA> 1340300 2680.60000 -3790.59963 2030.05753 -5820.65716 297.53063 DYNA PROP> 20.88668 -3769.84121 2086.46018 20.75842 2927.33369 DYNA INTERN> 686.69189 919.71020 0.00000 372.75385 288.67818 DYNA EXTERN> -1873.66962 -3683.91476 0.00000 -2530.90689 0.00000 DYNA PRESS> 0.00000 -1951.55579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340300 UPDECI: Nonbond update at step 1340320 UPDECI: Nonbond update at step 1340340 UPDECI: Nonbond update at step 1340360 UPDECI: Nonbond update at step 1340380 DYNA> 1340400 2680.80000 -3790.28624 2056.49090 -5846.77713 301.40477 DYNA PROP> 20.90400 -3769.32746 2113.11194 20.95877 1455.08320 DYNA INTERN> 645.19575 928.82016 0.00000 361.87042 306.98236 DYNA EXTERN> -1856.27776 -3700.81786 0.00000 -2532.55021 0.00000 DYNA PRESS> 0.00000 -970.05547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1340400 2680.80000 -3790.28624 2056.49090 -5846.77713 301.40477 DYNA PROP> 20.90400 -3764.23554 2113.11194 26.05070 1455.08320 DYNA INTERN> 645.19575 928.82016 0.00000 361.87042 306.98236 DYNA EXTERN> -1856.27776 -3700.81786 0.00000 -2532.55021 0.00000 DYNA PRESS> 0.00000 -970.05547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340400 UPDECI: Nonbond update at step 1340420 UPDECI: Nonbond update at step 1340440 UPDECI: Nonbond update at step 1340460 UPDECI: Nonbond update at step 1340480 DYNA> 1340500 2681.00000 -3788.52721 2002.66752 -5791.19473 293.51628 DYNA PROP> 21.38327 -3768.86387 2060.96783 19.66334 1985.85103 DYNA INTERN> 678.23878 953.51006 0.00000 362.84473 309.50709 DYNA EXTERN> -1861.07289 -3714.60894 0.00000 -2519.61356 0.00000 DYNA PRESS> 0.00000 -1323.90069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340500 UPDECI: Nonbond update at step 1340520 UPDECI: Nonbond update at step 1340540 UPDECI: Nonbond update at step 1340560 UPDECI: Nonbond update at step 1340580 DYNA> 1340600 2681.20000 -3789.54518 2065.73546 -5855.28063 302.75968 DYNA PROP> 21.37585 -3770.11995 2124.30881 19.42522 2036.54261 DYNA INTERN> 675.54898 913.34739 0.00000 371.35322 282.98649 DYNA EXTERN> -1880.36353 -3681.17671 0.00000 -2536.97647 0.00000 DYNA PRESS> 0.00000 -1357.69507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1340600 2681.20000 -3789.54518 2065.73546 -5855.28063 302.75968 DYNA PROP> 21.37585 -3776.52251 2124.30881 13.02267 2036.54261 DYNA INTERN> 675.54898 913.34739 0.00000 371.35322 282.98649 DYNA EXTERN> -1880.36353 -3681.17671 0.00000 -2536.97647 0.00000 DYNA PRESS> 0.00000 -1357.69507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340600 UPDECI: Nonbond update at step 1340620 UPDECI: Nonbond update at step 1340640 UPDECI: Nonbond update at step 1340660 UPDECI: Nonbond update at step 1340680 DYNA> 1340700 2681.40000 -3791.56461 2029.91916 -5821.48377 297.51035 DYNA PROP> 21.12234 -3770.72336 2087.76787 20.84125 1648.06002 DYNA INTERN> 639.49365 945.15158 0.00000 379.31969 287.15874 DYNA EXTERN> -1823.44305 -3708.49725 0.00000 -2540.66713 0.00000 DYNA PRESS> 0.00000 -1098.70668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340700 UPDECI: Nonbond update at step 1340720 UPDECI: Nonbond update at step 1340740 UPDECI: Nonbond update at step 1340760 UPDECI: Nonbond update at step 1340780 DYNA> 1340800 2681.60000 -3790.77223 2013.35613 -5804.12835 295.08283 DYNA PROP> 21.43580 -3771.62995 2072.57359 19.14228 4152.80336 DYNA INTERN> 703.64478 958.77476 0.00000 375.49691 288.21853 DYNA EXTERN> -1877.84256 -3694.89699 0.00000 -2557.52379 0.00000 DYNA PRESS> 0.00000 -2768.53557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1340800 2681.60000 -3790.77223 2013.35613 -5804.12835 295.08283 DYNA PROP> 21.43580 -3780.77454 2072.57359 9.99769 4152.80336 DYNA INTERN> 703.64478 958.77476 0.00000 375.49691 288.21853 DYNA EXTERN> -1877.84256 -3694.89699 0.00000 -2557.52379 0.00000 DYNA PRESS> 0.00000 -2768.53557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340800 UPDECI: Nonbond update at step 1340820 UPDECI: Nonbond update at step 1340840 UPDECI: Nonbond update at step 1340860 UPDECI: Nonbond update at step 1340880 DYNA> 1340900 2681.80000 -3790.16399 2051.89368 -5842.05767 300.73099 DYNA PROP> 21.58196 -3771.50229 2111.69207 18.66170 1759.66517 DYNA INTERN> 691.65183 909.26388 0.00000 372.70099 293.56516 DYNA EXTERN> -1856.02779 -3711.90821 0.00000 -2541.30354 0.00000 DYNA PRESS> 0.00000 -1173.11012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1340900 UPDECI: Nonbond update at step 1340920 UPDECI: Nonbond update at step 1340940 UPDECI: Nonbond update at step 1340960 UPDECI: Nonbond update at step 1340980 DYNA> 1341000 2682.00000 -3789.20706 2012.01810 -5801.22515 294.88672 DYNA PROP> 21.62347 -3771.31080 2072.30287 17.89625 2477.22578 DYNA INTERN> 704.42501 914.97011 0.00000 368.72650 305.24808 DYNA EXTERN> -1821.71371 -3732.17363 0.00000 -2540.70752 0.00000 DYNA PRESS> 0.00000 -1651.48385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2682.00000 -3789.87758 2030.52193 -5820.39951 297.59869 AVER PROP> 21.27959 -3770.44809 2088.82114 19.42949 2062.87940 AVER INTERN> 668.97106 929.74886 0.00000 376.36128 298.01564 AVER EXTERN> -1863.64283 -3693.11006 0.00000 -2536.74347 0.00000 AVER PRESS> 0.00000 -1375.25293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2682.00000 1.58073 26.71923 27.69751 3.91604 FLUC PROP> 0.26547 0.87970 25.99352 1.40521 735.46327 FLUC INTERN> 18.86494 20.79739 0.00000 11.90543 11.98661 FLUC EXTERN> 18.82902 16.39825 0.00000 9.98474 0.00000 FLUC PRESS> 0.00000 490.30885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.69353567E-04 -6.69353567E-04 E AT STEP 0 : -3770.1131 -3770.1131 CORR. COEFFICIENT : -0.21964983 -0.21964983 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1341000 2682.00000 -3789.20706 2012.01810 -5801.22515 294.88672 DYNA PROP> 21.62347 -3771.14476 2072.30287 18.06229 2477.22578 DYNA INTERN> 704.42501 914.97011 0.00000 368.72650 305.24808 DYNA EXTERN> -1821.71371 -3732.17363 0.00000 -2540.70752 0.00000 DYNA PRESS> 0.00000 -1651.48385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341000 UPDECI: Nonbond update at step 1341020 UPDECI: Nonbond update at step 1341040 UPDECI: Nonbond update at step 1341060 UPDECI: Nonbond update at step 1341080 DYNA> 1341100 2682.20000 -3790.00380 2037.46588 -5827.46968 298.61642 DYNA PROP> 21.66114 -3770.52305 2096.67594 19.48074 2382.54185 DYNA INTERN> 703.94710 947.80244 0.00000 369.31832 269.66968 DYNA EXTERN> -1886.15160 -3692.09365 0.00000 -2539.96196 0.00000 DYNA PRESS> 0.00000 -1588.36124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341100 UPDECI: Nonbond update at step 1341120 UPDECI: Nonbond update at step 1341140 UPDECI: Nonbond update at step 1341160 UPDECI: Nonbond update at step 1341180 DYNA> 1341200 2682.40000 -3791.98893 2065.88047 -5857.86941 302.78094 DYNA PROP> 21.25892 -3770.74460 2123.25938 21.24433 1654.96317 DYNA INTERN> 652.67253 923.17007 0.00000 375.77912 291.56084 DYNA EXTERN> -1871.06091 -3680.87689 0.00000 -2549.11417 0.00000 DYNA PRESS> 0.00000 -1103.30878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1341200 2682.40000 -3791.98893 2065.88047 -5857.86941 302.78094 DYNA PROP> 21.25892 -3766.54125 2123.25938 25.44768 1654.96317 DYNA INTERN> 652.67253 923.17007 0.00000 375.77912 291.56084 DYNA EXTERN> -1871.06091 -3680.87689 0.00000 -2549.11417 0.00000 DYNA PRESS> 0.00000 -1103.30878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341200 UPDECI: Nonbond update at step 1341220 UPDECI: Nonbond update at step 1341240 UPDECI: Nonbond update at step 1341260 UPDECI: Nonbond update at step 1341280 DYNA> 1341300 2682.60000 -3790.23060 2028.10675 -5818.33735 297.24472 DYNA PROP> 21.16539 -3770.48812 2086.20117 19.74248 2137.89014 DYNA INTERN> 661.13257 972.96077 0.00000 349.52426 289.75755 DYNA EXTERN> -1869.13297 -3665.41161 0.00000 -2557.16792 0.00000 DYNA PRESS> 0.00000 -1425.26009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341300 UPDECI: Nonbond update at step 1341320 UPDECI: Nonbond update at step 1341340 UPDECI: Nonbond update at step 1341360 UPDECI: Nonbond update at step 1341380 DYNA> 1341400 2682.80000 -3788.37625 1991.30832 -5779.68457 291.85144 DYNA PROP> 21.51733 -3770.23774 2051.26658 18.13851 3039.69062 DYNA INTERN> 694.01544 943.03607 0.00000 379.49327 316.82182 DYNA EXTERN> -1894.56210 -3675.87612 0.00000 -2542.61295 0.00000 DYNA PRESS> 0.00000 -2026.46042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1341400 2682.80000 -3788.37625 1991.30832 -5779.68457 291.85144 DYNA PROP> 21.51733 -3769.33586 2051.26658 19.04039 3039.69062 DYNA INTERN> 694.01544 943.03607 0.00000 379.49327 316.82182 DYNA EXTERN> -1894.56210 -3675.87612 0.00000 -2542.61295 0.00000 DYNA PRESS> 0.00000 -2026.46042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341400 UPDECI: Nonbond update at step 1341420 UPDECI: Nonbond update at step 1341440 UPDECI: Nonbond update at step 1341460 UPDECI: Nonbond update at step 1341480 DYNA> 1341500 2683.00000 -3789.28386 2029.77432 -5819.05818 297.48912 DYNA PROP> 21.22056 -3770.33822 2087.98988 18.94564 1680.79602 DYNA INTERN> 649.34443 971.50876 0.00000 386.83944 293.01123 DYNA EXTERN> -1881.20947 -3698.02433 0.00000 -2540.52824 0.00000 DYNA PRESS> 0.00000 -1120.53068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341500 UPDECI: Nonbond update at step 1341520 UPDECI: Nonbond update at step 1341540 UPDECI: Nonbond update at step 1341560 UPDECI: Nonbond update at step 1341580 DYNA> 1341600 2683.20000 -3790.02102 2073.10295 -5863.12396 303.83948 DYNA PROP> 21.07475 -3769.61677 2130.54704 20.40425 1792.85791 DYNA INTERN> 644.70339 935.02017 0.00000 373.22056 282.33710 DYNA EXTERN> -1858.20624 -3691.58514 0.00000 -2548.61380 0.00000 DYNA PRESS> 0.00000 -1195.23861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1341600 2683.20000 -3790.02102 2073.10295 -5863.12396 303.83948 DYNA PROP> 21.07475 -3770.79065 2130.54704 19.23037 1792.85791 DYNA INTERN> 644.70339 935.02017 0.00000 373.22056 282.33710 DYNA EXTERN> -1858.20624 -3691.58514 0.00000 -2548.61380 0.00000 DYNA PRESS> 0.00000 -1195.23861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341600 UPDECI: Nonbond update at step 1341620 UPDECI: Nonbond update at step 1341640 UPDECI: Nonbond update at step 1341660 UPDECI: Nonbond update at step 1341680 DYNA> 1341700 2683.40000 -3787.98243 2002.35515 -5790.33757 293.47050 DYNA PROP> 21.41397 -3769.00032 2061.79210 18.98210 2254.14956 DYNA INTERN> 691.51067 931.48177 0.00000 382.68692 307.41974 DYNA EXTERN> -1858.95418 -3706.15544 0.00000 -2538.32706 0.00000 DYNA PRESS> 0.00000 -1502.76637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341700 UPDECI: Nonbond update at step 1341720 UPDECI: Nonbond update at step 1341740 UPDECI: Nonbond update at step 1341760 UPDECI: Nonbond update at step 1341780 DYNA> 1341800 2683.60000 -3788.21743 2081.97865 -5870.19609 305.14033 DYNA PROP> 21.22212 -3768.57415 2140.46633 19.64328 1761.06239 DYNA INTERN> 643.20668 948.54173 0.00000 370.74642 273.27701 DYNA EXTERN> -1879.89682 -3691.43483 0.00000 -2534.63628 0.00000 DYNA PRESS> 0.00000 -1174.04159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1341800 2683.60000 -3788.21743 2081.97865 -5870.19609 305.14033 DYNA PROP> 21.22212 -3763.94079 2140.46633 24.27664 1761.06239 DYNA INTERN> 643.20668 948.54173 0.00000 370.74642 273.27701 DYNA EXTERN> -1879.89682 -3691.43483 0.00000 -2534.63628 0.00000 DYNA PRESS> 0.00000 -1174.04159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341800 UPDECI: Nonbond update at step 1341820 UPDECI: Nonbond update at step 1341840 UPDECI: Nonbond update at step 1341860 UPDECI: Nonbond update at step 1341880 DYNA> 1341900 2683.80000 -3787.51862 1990.34994 -5777.86856 291.71098 DYNA PROP> 21.89296 -3770.02316 2051.23319 17.49546 2614.95125 DYNA INTERN> 694.30163 953.09371 0.00000 371.94060 297.26414 DYNA EXTERN> -1863.43573 -3679.85199 0.00000 -2551.18092 0.00000 DYNA PRESS> 0.00000 -1743.30084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1341900 UPDECI: Nonbond update at step 1341920 UPDECI: Nonbond update at step 1341940 UPDECI: Nonbond update at step 1341960 UPDECI: Nonbond update at step 1341980 DYNA> 1342000 2684.00000 -3789.26428 2023.25932 -5812.52360 296.53427 DYNA PROP> 21.56130 -3769.88335 2082.58001 19.38092 1897.88867 DYNA INTERN> 674.68310 917.18274 0.00000 381.36984 293.22460 DYNA EXTERN> -1854.51130 -3688.11915 0.00000 -2536.35343 0.00000 DYNA PRESS> 0.00000 -1265.25912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2684.00000 -3789.49547 2033.21223 -5822.70770 297.99299 AVER PROP> 21.33443 -3769.93945 2091.86960 19.55602 2096.33960 AVER INTERN> 668.15208 938.48791 0.00000 374.87894 295.42681 AVER EXTERN> -1862.14467 -3694.00765 0.00000 -2543.50113 0.00000 AVER PRESS> 0.00000 -1397.55973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2684.00000 1.34444 25.23333 26.04990 3.69826 FLUC PROP> 0.21895 0.81167 24.62712 1.16976 685.55909 FLUC INTERN> 17.97557 20.04359 0.00000 12.68997 12.26582 FLUC EXTERN> 15.53723 19.13970 0.00000 6.89864 0.00000 FLUC PRESS> 0.00000 457.03940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.12043958E-03 2.12043958E-03 E AT STEP 0 : -3771.0007 -3771.0007 CORR. COEFFICIENT : 0.75414274 0.75414274 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1342000 2684.00000 -3789.26428 2023.25932 -5812.52360 296.53427 DYNA PROP> 21.56130 -3761.86095 2082.58001 27.40332 1897.88867 DYNA INTERN> 674.68310 917.18274 0.00000 381.36984 293.22460 DYNA EXTERN> -1854.51130 -3688.11915 0.00000 -2536.35343 0.00000 DYNA PRESS> 0.00000 -1265.25912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342000 UPDECI: Nonbond update at step 1342020 UPDECI: Nonbond update at step 1342040 UPDECI: Nonbond update at step 1342060 UPDECI: Nonbond update at step 1342080 DYNA> 1342100 2684.20000 -3790.47743 1977.36319 -5767.84062 289.80761 DYNA PROP> 21.60274 -3770.89113 2036.72564 19.58630 2484.51304 DYNA INTERN> 687.42935 894.52924 0.00000 386.08777 312.24889 DYNA EXTERN> -1844.15866 -3649.08271 0.00000 -2554.89450 0.00000 DYNA PRESS> 0.00000 -1656.34203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342100 UPDECI: Nonbond update at step 1342120 UPDECI: Nonbond update at step 1342140 UPDECI: Nonbond update at step 1342160 UPDECI: Nonbond update at step 1342180 DYNA> 1342200 2684.40000 -3791.37512 2039.29316 -5830.66828 298.88423 DYNA PROP> 21.33015 -3770.81275 2097.59206 20.56237 2241.65110 DYNA INTERN> 680.96845 945.40087 0.00000 373.69619 289.69671 DYNA EXTERN> -1851.68665 -3716.75723 0.00000 -2551.98663 0.00000 DYNA PRESS> 0.00000 -1494.43406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1342200 2684.40000 -3791.37512 2039.29316 -5830.66828 298.88423 DYNA PROP> 21.33015 -3759.89791 2097.59206 31.47721 2241.65110 DYNA INTERN> 680.96845 945.40087 0.00000 373.69619 289.69671 DYNA EXTERN> -1851.68665 -3716.75723 0.00000 -2551.98663 0.00000 DYNA PRESS> 0.00000 -1494.43406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342200 UPDECI: Nonbond update at step 1342220 UPDECI: Nonbond update at step 1342240 UPDECI: Nonbond update at step 1342260 UPDECI: Nonbond update at step 1342280 DYNA> 1342300 2684.60000 -3791.43465 2050.66148 -5842.09613 300.55040 DYNA PROP> 21.36332 -3771.06530 2109.15460 20.36935 1789.60973 DYNA INTERN> 650.73414 976.26134 0.00000 372.52221 280.09206 DYNA EXTERN> -1841.97904 -3737.06507 0.00000 -2542.66177 0.00000 DYNA PRESS> 0.00000 -1193.07316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342300 UPDECI: Nonbond update at step 1342320 UPDECI: Nonbond update at step 1342340 UPDECI: Nonbond update at step 1342360 UPDECI: Nonbond update at step 1342380 DYNA> 1342400 2684.80000 -3788.13599 1973.59182 -5761.72781 289.25487 DYNA PROP> 21.89333 -3770.61732 2034.48754 17.51867 1033.60832 DYNA INTERN> 690.80203 928.85333 0.00000 398.36753 314.28280 DYNA EXTERN> -1831.86858 -3719.82445 0.00000 -2542.34048 0.00000 DYNA PRESS> 0.00000 -689.07221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1342400 2684.80000 -3788.13599 1973.59182 -5761.72781 289.25487 DYNA PROP> 21.89333 -3772.20067 2034.48754 15.93531 1033.60832 DYNA INTERN> 690.80203 928.85333 0.00000 398.36753 314.28280 DYNA EXTERN> -1831.86858 -3719.82445 0.00000 -2542.34048 0.00000 DYNA PRESS> 0.00000 -689.07221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342400 UPDECI: Nonbond update at step 1342420 UPDECI: Nonbond update at step 1342440 UPDECI: Nonbond update at step 1342460 UPDECI: Nonbond update at step 1342480 DYNA> 1342500 2685.00000 -3789.94476 2041.12937 -5831.07412 299.15335 DYNA PROP> 21.41010 -3769.72652 2098.87795 20.21824 1250.82243 DYNA INTERN> 668.83106 941.32336 0.00000 369.29990 287.23951 DYNA EXTERN> -1855.94506 -3693.08978 0.00000 -2548.73311 0.00000 DYNA PRESS> 0.00000 -833.88162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342500 UPDECI: Nonbond update at step 1342520 UPDECI: Nonbond update at step 1342540 UPDECI: Nonbond update at step 1342560 UPDECI: Nonbond update at step 1342580 DYNA> 1342600 2685.20000 -3787.52532 2001.52216 -5789.04748 293.34841 DYNA PROP> 21.75501 -3769.68508 2061.70088 17.84024 3408.82479 DYNA INTERN> 667.12930 963.59668 0.00000 358.73551 318.44986 DYNA EXTERN> -1823.22065 -3717.63754 0.00000 -2556.10063 0.00000 DYNA PRESS> 0.00000 -2272.54986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1342600 2685.20000 -3787.52532 2001.52216 -5789.04748 293.34841 DYNA PROP> 21.75501 -3764.43224 2061.70088 23.09308 3408.82479 DYNA INTERN> 667.12930 963.59668 0.00000 358.73551 318.44986 DYNA EXTERN> -1823.22065 -3717.63754 0.00000 -2556.10063 0.00000 DYNA PRESS> 0.00000 -2272.54986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342600 UPDECI: Nonbond update at step 1342620 UPDECI: Nonbond update at step 1342640 UPDECI: Nonbond update at step 1342660 UPDECI: Nonbond update at step 1342680 DYNA> 1342700 2685.40000 -3790.91860 2027.13329 -5818.05189 297.10205 DYNA PROP> 20.91973 -3769.35162 2083.34285 21.56698 2380.55705 DYNA INTERN> 642.88846 962.87042 0.00000 377.24024 296.53135 DYNA EXTERN> -1849.10560 -3707.47296 0.00000 -2541.00380 0.00000 DYNA PRESS> 0.00000 -1587.03804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342700 UPDECI: Nonbond update at step 1342720 UPDECI: Nonbond update at step 1342740 UPDECI: Nonbond update at step 1342760 UPDECI: Nonbond update at step 1342780 DYNA> 1342800 2685.60000 -3789.08134 2053.67620 -5842.75754 300.99225 DYNA PROP> 21.18511 -3769.07273 2110.92556 20.00861 1539.97591 DYNA INTERN> 685.90754 901.73692 0.00000 375.71517 298.07267 DYNA EXTERN> -1829.50577 -3742.88871 0.00000 -2531.79535 0.00000 DYNA PRESS> 0.00000 -1026.65061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1342800 2685.60000 -3789.08134 2053.67620 -5842.75754 300.99225 DYNA PROP> 21.18511 -3772.99492 2110.92556 16.08642 1539.97591 DYNA INTERN> 685.90754 901.73692 0.00000 375.71517 298.07267 DYNA EXTERN> -1829.50577 -3742.88871 0.00000 -2531.79535 0.00000 DYNA PRESS> 0.00000 -1026.65061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342800 UPDECI: Nonbond update at step 1342820 UPDECI: Nonbond update at step 1342840 UPDECI: Nonbond update at step 1342860 UPDECI: Nonbond update at step 1342880 DYNA> 1342900 2685.80000 -3787.28257 2027.02302 -5814.30560 297.08588 DYNA PROP> 21.24684 -3768.90667 2085.40671 18.37590 475.92323 DYNA INTERN> 668.22026 936.47801 0.00000 383.61351 295.05331 DYNA EXTERN> -1856.61980 -3713.17197 0.00000 -2527.87891 0.00000 DYNA PRESS> 0.00000 -317.28215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1342900 UPDECI: Nonbond update at step 1342920 UPDECI: Nonbond update at step 1342940 UPDECI: Nonbond update at step 1342960 UPDECI: Nonbond update at step 1342980 DYNA> 1343000 2686.00000 -3789.10824 2055.44213 -5844.55038 301.25107 DYNA PROP> 21.01601 -3768.97687 2113.00504 20.13138 2024.03157 DYNA INTERN> 683.54563 897.26519 0.00000 379.98913 306.08607 DYNA EXTERN> -1855.32179 -3730.75458 0.00000 -2525.36004 0.00000 DYNA PRESS> 0.00000 -1349.35438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2686.00000 -3789.43368 2030.34723 -5819.78091 297.57309 AVER PROP> 21.31223 -3769.92934 2088.86877 19.50434 2098.96094 AVER INTERN> 665.08425 938.25600 0.00000 377.55718 299.73057 AVER EXTERN> -1849.49664 -3707.90250 0.00000 -2543.00976 0.00000 AVER PRESS> 0.00000 -1399.30729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2686.00000 1.58267 25.25709 25.93462 3.70175 FLUC PROP> 0.27073 0.78878 24.42283 1.41651 727.78612 FLUC INTERN> 18.79222 21.10530 0.00000 13.34832 12.20240 FLUC EXTERN> 18.21977 24.68081 0.00000 11.13289 0.00000 FLUC PRESS> 0.00000 485.19075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.37116505E-03 2.37116505E-03 E AT STEP 0 : -3771.1161 -3771.1161 CORR. COEFFICIENT : 0.86779350 0.86779350 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1343000 2686.00000 -3789.10824 2055.44213 -5844.55038 301.25107 DYNA PROP> 21.01601 -3772.41573 2113.00504 16.69252 2024.03157 DYNA INTERN> 683.54563 897.26519 0.00000 379.98913 306.08607 DYNA EXTERN> -1855.32179 -3730.75458 0.00000 -2525.36004 0.00000 DYNA PRESS> 0.00000 -1349.35438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343000 UPDECI: Nonbond update at step 1343020 UPDECI: Nonbond update at step 1343040 UPDECI: Nonbond update at step 1343060 UPDECI: Nonbond update at step 1343080 DYNA> 1343100 2686.20000 -3788.36619 1999.34010 -5787.70629 293.02860 DYNA PROP> 21.08608 -3768.81954 2057.18480 19.54665 3214.64936 DYNA INTERN> 664.84981 989.19120 0.00000 361.03612 309.96566 DYNA EXTERN> -1877.12864 -3704.54213 0.00000 -2531.07831 0.00000 DYNA PRESS> 0.00000 -2143.09957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343100 UPDECI: Nonbond update at step 1343120 UPDECI: Nonbond update at step 1343140 UPDECI: Nonbond update at step 1343160 UPDECI: Nonbond update at step 1343180 DYNA> 1343200 2686.40000 -3790.26248 2055.85223 -5846.11471 301.31117 DYNA PROP> 20.80602 -3768.77742 2111.76606 21.48506 1819.74569 DYNA INTERN> 632.87843 973.50401 0.00000 371.08712 286.92824 DYNA EXTERN> -1877.81516 -3693.78800 0.00000 -2538.90935 0.00000 DYNA PRESS> 0.00000 -1213.16379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1343200 2686.40000 -3790.26248 2055.85223 -5846.11471 301.31117 DYNA PROP> 20.80602 -3767.98769 2111.76606 22.27479 1819.74569 DYNA INTERN> 632.87843 973.50401 0.00000 371.08712 286.92824 DYNA EXTERN> -1877.81516 -3693.78800 0.00000 -2538.90935 0.00000 DYNA PRESS> 0.00000 -1213.16379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343200 UPDECI: Nonbond update at step 1343220 UPDECI: Nonbond update at step 1343240 UPDECI: Nonbond update at step 1343260 UPDECI: Nonbond update at step 1343280 DYNA> 1343300 2686.60000 -3788.62327 1999.59715 -5788.22042 293.06628 DYNA PROP> 20.87637 -3769.45672 2057.13082 19.16655 1283.07679 DYNA INTERN> 669.56784 964.47865 0.00000 388.06161 288.05688 DYNA EXTERN> -1854.49597 -3690.54765 0.00000 -2553.34178 0.00000 DYNA PRESS> 0.00000 -855.38453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343300 UPDECI: Nonbond update at step 1343320 UPDECI: Nonbond update at step 1343340 UPDECI: Nonbond update at step 1343360 UPDECI: Nonbond update at step 1343380 DYNA> 1343400 2686.80000 -3789.09545 2024.16304 -5813.25849 296.66672 DYNA PROP> 20.99764 -3770.15462 2081.73131 18.94083 2087.15019 DYNA INTERN> 660.94609 941.52615 0.00000 369.19432 278.49062 DYNA EXTERN> -1861.68670 -3647.21124 0.00000 -2554.51772 0.00000 DYNA PRESS> 0.00000 -1391.43346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1343400 2686.80000 -3789.09545 2024.16304 -5813.25849 296.66672 DYNA PROP> 20.99764 -3765.69522 2081.73131 23.40024 2087.15019 DYNA INTERN> 660.94609 941.52615 0.00000 369.19432 278.49062 DYNA EXTERN> -1861.68670 -3647.21124 0.00000 -2554.51772 0.00000 DYNA PRESS> 0.00000 -1391.43346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343400 UPDECI: Nonbond update at step 1343420 UPDECI: Nonbond update at step 1343440 UPDECI: Nonbond update at step 1343460 UPDECI: Nonbond update at step 1343480 DYNA> 1343500 2687.00000 -3790.29585 2051.97297 -5842.26883 300.74262 DYNA PROP> 21.07952 -3770.94567 2109.21398 19.35018 1813.98235 DYNA INTERN> 664.48043 902.20021 0.00000 374.81843 298.05838 DYNA EXTERN> -1852.13838 -3669.32912 0.00000 -2560.35877 0.00000 DYNA PRESS> 0.00000 -1209.32156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343500 UPDECI: Nonbond update at step 1343520 UPDECI: Nonbond update at step 1343540 UPDECI: Nonbond update at step 1343560 UPDECI: Nonbond update at step 1343580 DYNA> 1343600 2687.20000 -3789.70425 2046.93932 -5836.64358 300.00487 DYNA PROP> 21.01149 -3770.11360 2104.07601 19.59066 1694.83434 DYNA INTERN> 660.12605 901.05292 0.00000 385.33501 302.98333 DYNA EXTERN> -1823.55981 -3705.06061 0.00000 -2557.52046 0.00000 DYNA PRESS> 0.00000 -1129.88956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1343600 2687.20000 -3789.70425 2046.93932 -5836.64358 300.00487 DYNA PROP> 21.01149 -3771.71031 2104.07601 17.99394 1694.83434 DYNA INTERN> 660.12605 901.05292 0.00000 385.33501 302.98333 DYNA EXTERN> -1823.55981 -3705.06061 0.00000 -2557.52046 0.00000 DYNA PRESS> 0.00000 -1129.88956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343600 UPDECI: Nonbond update at step 1343620 UPDECI: Nonbond update at step 1343640 UPDECI: Nonbond update at step 1343660 UPDECI: Nonbond update at step 1343680 DYNA> 1343700 2687.40000 -3787.31379 2065.19113 -5852.50492 302.67990 DYNA PROP> 21.37425 -3769.08484 2123.73871 18.22895 3248.69610 DYNA INTERN> 680.72916 917.60187 0.00000 368.48303 292.75273 DYNA EXTERN> -1855.68164 -3712.96420 0.00000 -2543.42587 0.00000 DYNA PRESS> 0.00000 -2165.79740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343700 UPDECI: Nonbond update at step 1343720 UPDECI: Nonbond update at step 1343740 UPDECI: Nonbond update at step 1343760 UPDECI: Nonbond update at step 1343780 DYNA> 1343800 2687.60000 -3787.03387 2044.31106 -5831.34493 299.61967 DYNA PROP> 21.15846 -3768.57266 2102.37040 18.46121 1685.03086 DYNA INTERN> 644.03962 921.40558 0.00000 378.39621 302.54983 DYNA EXTERN> -1854.37308 -3684.08638 0.00000 -2539.27672 0.00000 DYNA PRESS> 0.00000 -1123.35391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1343800 2687.60000 -3787.03387 2044.31106 -5831.34493 299.61967 DYNA PROP> 21.15846 -3767.58031 2102.37040 19.45356 1685.03086 DYNA INTERN> 644.03962 921.40558 0.00000 378.39621 302.54983 DYNA EXTERN> -1854.37308 -3684.08638 0.00000 -2539.27672 0.00000 DYNA PRESS> 0.00000 -1123.35391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343800 UPDECI: Nonbond update at step 1343820 UPDECI: Nonbond update at step 1343840 UPDECI: Nonbond update at step 1343860 UPDECI: Nonbond update at step 1343880 DYNA> 1343900 2687.80000 -3788.87961 2097.07478 -5885.95438 307.35286 DYNA PROP> 20.72048 -3767.43662 2152.38655 21.44299 701.28499 DYNA INTERN> 646.81662 888.97459 0.00000 364.77017 310.62415 DYNA EXTERN> -1824.73052 -3742.33708 0.00000 -2530.07232 0.00000 DYNA PRESS> 0.00000 -467.52332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1343900 UPDECI: Nonbond update at step 1343920 UPDECI: Nonbond update at step 1343940 UPDECI: Nonbond update at step 1343960 UPDECI: Nonbond update at step 1343980 DYNA> 1344000 2688.00000 -3783.84093 1992.63823 -5776.47916 292.04636 DYNA PROP> 21.51972 -3767.08534 2051.86909 16.75559 2133.32952 DYNA INTERN> 692.29790 954.67028 0.00000 367.68092 307.07190 DYNA EXTERN> -1839.88562 -3730.99383 0.00000 -2527.32071 0.00000 DYNA PRESS> 0.00000 -1422.21968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2688.00000 -3788.34855 2033.04990 -5821.39845 297.96920 AVER PROP> 21.10363 -3769.16664 2090.59985 19.18191 2105.38239 AVER INTERN> 661.93269 934.02929 0.00000 376.95596 301.04252 AVER EXTERN> -1851.21313 -3699.52127 0.00000 -2544.62451 0.00000 AVER PRESS> 0.00000 -1403.58826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2688.00000 1.55596 25.20982 25.75875 3.69482 FLUC PROP> 0.22657 1.08063 24.51696 1.21879 706.23017 FLUC INTERN> 17.45262 24.63794 0.00000 10.45686 12.75854 FLUC EXTERN> 19.66125 23.19960 0.00000 13.93175 0.00000 FLUC PRESS> 0.00000 470.82011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.28826204E-03 1.28826204E-03 E AT STEP 0 : -3769.8114 -3769.8114 CORR. COEFFICIENT : 0.34414243 0.34414243 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1344000 2688.00000 -3783.84093 1992.63823 -5776.47916 292.04636 DYNA PROP> 21.51972 -3763.88657 2051.86909 19.95436 2133.32952 DYNA INTERN> 692.29790 954.67028 0.00000 367.68092 307.07190 DYNA EXTERN> -1839.88562 -3730.99383 0.00000 -2527.32071 0.00000 DYNA PRESS> 0.00000 -1422.21968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344000 UPDECI: Nonbond update at step 1344020 UPDECI: Nonbond update at step 1344040 UPDECI: Nonbond update at step 1344060 UPDECI: Nonbond update at step 1344080 DYNA> 1344100 2688.20000 -3788.09070 2071.27131 -5859.36201 303.57103 DYNA PROP> 20.59098 -3767.16174 2126.92884 20.92896 2605.46204 DYNA INTERN> 644.14355 913.97392 0.00000 389.66232 310.13698 DYNA EXTERN> -1844.98321 -3748.53746 0.00000 -2523.75811 0.00000 DYNA PRESS> 0.00000 -1736.97470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344100 UPDECI: Nonbond update at step 1344120 UPDECI: Nonbond update at step 1344140 UPDECI: Nonbond update at step 1344160 UPDECI: Nonbond update at step 1344180 DYNA> 1344200 2688.40000 -3786.70669 2037.18924 -5823.89593 298.57587 DYNA PROP> 21.16793 -3767.76153 2094.94067 18.94515 693.08880 DYNA INTERN> 673.26411 907.83207 0.00000 371.41187 310.04439 DYNA EXTERN> -1821.88890 -3748.07591 0.00000 -2516.48355 0.00000 DYNA PRESS> 0.00000 -462.05920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1344200 2688.40000 -3786.70669 2037.18924 -5823.89593 298.57587 DYNA PROP> 21.16793 -3766.93648 2094.94067 19.77020 693.08880 DYNA INTERN> 673.26411 907.83207 0.00000 371.41187 310.04439 DYNA EXTERN> -1821.88890 -3748.07591 0.00000 -2516.48355 0.00000 DYNA PRESS> 0.00000 -462.05920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344200 UPDECI: Nonbond update at step 1344220 UPDECI: Nonbond update at step 1344240 UPDECI: Nonbond update at step 1344260 UPDECI: Nonbond update at step 1344280 DYNA> 1344300 2688.60000 -3786.79062 2018.34214 -5805.13276 295.81359 DYNA PROP> 21.10053 -3767.62945 2076.32666 19.16117 1863.35091 DYNA INTERN> 677.35177 929.52625 0.00000 385.39494 285.95181 DYNA EXTERN> -1845.03269 -3715.51157 0.00000 -2522.81326 0.00000 DYNA PRESS> 0.00000 -1242.23394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344300 UPDECI: Nonbond update at step 1344320 UPDECI: Nonbond update at step 1344340 UPDECI: Nonbond update at step 1344360 UPDECI: Nonbond update at step 1344380 DYNA> 1344400 2688.80000 -3786.37787 2055.32007 -5841.69794 301.23318 DYNA PROP> 21.19938 -3767.20652 2113.69837 19.17135 2251.68353 DYNA INTERN> 656.10154 929.69268 0.00000 366.48667 314.74175 DYNA EXTERN> -1853.19574 -3719.93935 0.00000 -2535.58550 0.00000 DYNA PRESS> 0.00000 -1501.12235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1344400 2688.80000 -3786.37787 2055.32007 -5841.69794 301.23318 DYNA PROP> 21.19938 -3765.82447 2113.69837 20.55340 2251.68353 DYNA INTERN> 656.10154 929.69268 0.00000 366.48667 314.74175 DYNA EXTERN> -1853.19574 -3719.93935 0.00000 -2535.58550 0.00000 DYNA PRESS> 0.00000 -1501.12235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344400 UPDECI: Nonbond update at step 1344420 UPDECI: Nonbond update at step 1344440 UPDECI: Nonbond update at step 1344460 UPDECI: Nonbond update at step 1344480 DYNA> 1344500 2689.00000 -3786.88828 2009.81112 -5796.69939 294.56326 DYNA PROP> 20.98819 -3767.39538 2067.84458 19.49290 3028.60161 DYNA INTERN> 646.61773 966.55665 0.00000 391.18273 311.10245 DYNA EXTERN> -1853.19070 -3713.47694 0.00000 -2545.49131 0.00000 DYNA PRESS> 0.00000 -2019.06774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344500 UPDECI: Nonbond update at step 1344520 UPDECI: Nonbond update at step 1344540 UPDECI: Nonbond update at step 1344560 UPDECI: Nonbond update at step 1344580 DYNA> 1344600 2689.20000 -3785.65634 2017.46035 -5803.11669 295.68435 DYNA PROP> 21.50434 -3767.37057 2076.62944 18.28577 3240.78656 DYNA INTERN> 702.11759 946.11202 0.00000 368.29992 305.05896 DYNA EXTERN> -1871.52548 -3712.48507 0.00000 -2540.69463 0.00000 DYNA PRESS> 0.00000 -2160.52437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1344600 2689.20000 -3785.65634 2017.46035 -5803.11669 295.68435 DYNA PROP> 21.50434 -3767.56636 2076.62944 18.08998 3240.78656 DYNA INTERN> 702.11759 946.11202 0.00000 368.29992 305.05896 DYNA EXTERN> -1871.52548 -3712.48507 0.00000 -2540.69463 0.00000 DYNA PRESS> 0.00000 -2160.52437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344600 UPDECI: Nonbond update at step 1344620 UPDECI: Nonbond update at step 1344640 UPDECI: Nonbond update at step 1344660 UPDECI: Nonbond update at step 1344680 DYNA> 1344700 2689.40000 -3787.67021 2035.23234 -5822.90255 298.28906 DYNA PROP> 21.31041 -3768.19425 2093.43371 19.47596 1792.31633 DYNA INTERN> 660.36671 932.53844 0.00000 360.30833 310.60988 DYNA EXTERN> -1816.20835 -3726.87301 0.00000 -2543.64454 0.00000 DYNA PRESS> 0.00000 -1194.87755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344700 UPDECI: Nonbond update at step 1344720 UPDECI: Nonbond update at step 1344740 UPDECI: Nonbond update at step 1344760 UPDECI: Nonbond update at step 1344780 DYNA> 1344800 2689.60000 -3787.81616 2046.03454 -5833.85070 299.87226 DYNA PROP> 20.82922 -3766.82854 2102.33403 20.98762 2590.78671 DYNA INTERN> 634.92029 941.09022 0.00000 378.35006 299.59068 DYNA EXTERN> -1826.13145 -3713.76654 0.00000 -2547.90396 0.00000 DYNA PRESS> 0.00000 -1727.19114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1344800 2689.60000 -3787.81616 2046.03454 -5833.85070 299.87226 DYNA PROP> 20.82922 -3769.42126 2102.33403 18.39490 2590.78671 DYNA INTERN> 634.92029 941.09022 0.00000 378.35006 299.59068 DYNA EXTERN> -1826.13145 -3713.76654 0.00000 -2547.90396 0.00000 DYNA PRESS> 0.00000 -1727.19114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344800 UPDECI: Nonbond update at step 1344820 UPDECI: Nonbond update at step 1344840 UPDECI: Nonbond update at step 1344860 UPDECI: Nonbond update at step 1344880 DYNA> 1344900 2689.80000 -3785.43969 2054.13317 -5839.57286 301.05922 DYNA PROP> 21.35784 -3766.73407 2112.87864 18.70563 1331.57886 DYNA INTERN> 665.59343 901.36824 0.00000 370.49995 320.78254 DYNA EXTERN> -1831.82909 -3732.53425 0.00000 -2533.45367 0.00000 DYNA PRESS> 0.00000 -887.71924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1344900 UPDECI: Nonbond update at step 1344920 UPDECI: Nonbond update at step 1344940 UPDECI: Nonbond update at step 1344960 UPDECI: Nonbond update at step 1344980 DYNA> 1345000 2690.00000 -3786.77232 2054.73366 -5841.50599 301.14723 DYNA PROP> 20.83823 -3765.62378 2110.65301 21.14854 490.08431 DYNA INTERN> 635.83858 944.16946 0.00000 360.71622 296.75626 DYNA EXTERN> -1860.08853 -3701.78061 0.00000 -2517.11736 0.00000 DYNA PRESS> 0.00000 -326.72288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2690.00000 -3786.53877 2035.13770 -5821.67647 298.27519 AVER PROP> 21.15326 -3767.25542 2092.98689 19.28336 2138.17387 AVER INTERN> 662.29666 934.67352 0.00000 374.07549 307.29533 AVER EXTERN> -1851.54665 -3714.30042 0.00000 -2534.17041 0.00000 AVER PRESS> 0.00000 -1425.44924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2690.00000 1.12567 24.82077 25.32933 3.63780 FLUC PROP> 0.21989 0.49610 24.21512 1.10535 725.94046 FLUC INTERN> 18.31329 19.52932 0.00000 13.80884 12.64768 FLUC EXTERN> 18.20899 19.88685 0.00000 9.86293 0.00000 FLUC PRESS> 0.00000 483.96031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.62763866E-04 6.62763866E-04 E AT STEP 0 : -3767.5871 -3767.5871 CORR. COEFFICIENT : 0.38565383 0.38565383 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1345000 2690.00000 -3786.77232 2054.73366 -5841.50599 301.14723 DYNA PROP> 20.83823 -3773.28774 2110.65301 13.48458 490.08431 DYNA INTERN> 635.83858 944.16946 0.00000 360.71622 296.75626 DYNA EXTERN> -1860.08853 -3701.78061 0.00000 -2517.11736 0.00000 DYNA PRESS> 0.00000 -326.72288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345000 UPDECI: Nonbond update at step 1345020 UPDECI: Nonbond update at step 1345040 UPDECI: Nonbond update at step 1345060 UPDECI: Nonbond update at step 1345080 DYNA> 1345100 2690.20000 -3783.86067 2030.55393 -5814.41460 297.60338 DYNA PROP> 21.26484 -3765.59542 2089.16770 18.26525 1503.34040 DYNA INTERN> 675.92530 947.13933 0.00000 371.77569 313.58021 DYNA EXTERN> -1887.97279 -3729.55906 0.00000 -2505.30327 0.00000 DYNA PRESS> 0.00000 -1002.22693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345100 UPDECI: Nonbond update at step 1345120 UPDECI: Nonbond update at step 1345140 UPDECI: Nonbond update at step 1345160 UPDECI: Nonbond update at step 1345180 DYNA> 1345200 2690.40000 -3787.23079 2109.57424 -5896.80504 309.18481 DYNA PROP> 20.89087 -3765.48583 2165.87654 21.74496 1055.26101 DYNA INTERN> 680.23533 875.77981 0.00000 363.36341 301.68032 DYNA EXTERN> -1843.59385 -3779.43765 0.00000 -2494.83241 0.00000 DYNA PRESS> 0.00000 -703.50734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1345200 2690.40000 -3787.23079 2109.57424 -5896.80504 309.18481 DYNA PROP> 20.89087 -3771.22531 2165.87654 16.00548 1055.26101 DYNA INTERN> 680.23533 875.77981 0.00000 363.36341 301.68032 DYNA EXTERN> -1843.59385 -3779.43765 0.00000 -2494.83241 0.00000 DYNA PRESS> 0.00000 -703.50734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345200 UPDECI: Nonbond update at step 1345220 UPDECI: Nonbond update at step 1345240 UPDECI: Nonbond update at step 1345260 UPDECI: Nonbond update at step 1345280 DYNA> 1345300 2690.60000 -3783.99571 2018.53465 -5802.53036 295.84181 DYNA PROP> 21.65020 -3765.66643 2077.42236 18.32928 2339.65816 DYNA INTERN> 709.42622 916.32783 0.00000 372.39186 294.80169 DYNA EXTERN> -1863.42582 -3723.34665 0.00000 -2508.70550 0.00000 DYNA PRESS> 0.00000 -1559.77211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345300 UPDECI: Nonbond update at step 1345320 UPDECI: Nonbond update at step 1345340 UPDECI: Nonbond update at step 1345360 UPDECI: Nonbond update at step 1345380 DYNA> 1345400 2690.80000 -3785.22778 2001.41703 -5786.64481 293.33300 DYNA PROP> 21.55588 -3766.29664 2060.39414 18.93114 1529.04336 DYNA INTERN> 665.65501 937.45322 0.00000 353.43758 342.51375 DYNA EXTERN> -1860.02815 -3691.39509 0.00000 -2534.28111 0.00000 DYNA PRESS> 0.00000 -1019.36224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1345400 2690.80000 -3785.22778 2001.41703 -5786.64481 293.33300 DYNA PROP> 21.55588 -3764.80535 2060.39414 20.42243 1529.04336 DYNA INTERN> 665.65501 937.45322 0.00000 353.43758 342.51375 DYNA EXTERN> -1860.02815 -3691.39509 0.00000 -2534.28111 0.00000 DYNA PRESS> 0.00000 -1019.36224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345400 UPDECI: Nonbond update at step 1345420 UPDECI: Nonbond update at step 1345440 UPDECI: Nonbond update at step 1345460 UPDECI: Nonbond update at step 1345480 DYNA> 1345500 2691.00000 -3784.90562 1994.12705 -5779.03267 292.26456 DYNA PROP> 21.80401 -3767.33391 2054.76920 17.57171 2504.75872 DYNA INTERN> 683.55129 934.59120 0.00000 369.62273 317.64841 DYNA EXTERN> -1833.00724 -3709.05485 0.00000 -2542.38421 0.00000 DYNA PRESS> 0.00000 -1669.83915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345500 UPDECI: Nonbond update at step 1345520 UPDECI: Nonbond update at step 1345540 UPDECI: Nonbond update at step 1345560 UPDECI: Nonbond update at step 1345580 DYNA> 1345600 2691.20000 -3785.72302 2036.17913 -5821.90215 298.42783 DYNA PROP> 21.17550 -3766.73916 2094.79291 18.98387 2767.89450 DYNA INTERN> 686.43510 942.99118 0.00000 371.50609 292.61056 DYNA EXTERN> -1882.86833 -3686.26153 0.00000 -2546.31522 0.00000 DYNA PRESS> 0.00000 -1845.26300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1345600 2691.20000 -3785.72302 2036.17913 -5821.90215 298.42783 DYNA PROP> 21.17550 -3771.52567 2094.79291 14.19736 2767.89450 DYNA INTERN> 686.43510 942.99118 0.00000 371.50609 292.61056 DYNA EXTERN> -1882.86833 -3686.26153 0.00000 -2546.31522 0.00000 DYNA PRESS> 0.00000 -1845.26300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345600 UPDECI: Nonbond update at step 1345620 UPDECI: Nonbond update at step 1345640 UPDECI: Nonbond update at step 1345660 UPDECI: Nonbond update at step 1345680 DYNA> 1345700 2691.40000 -3786.33434 2037.67897 -5824.01331 298.64765 DYNA PROP> 21.06124 -3766.00386 2095.26263 20.33048 2426.72031 DYNA INTERN> 653.20520 932.42282 0.00000 373.13151 303.01365 DYNA EXTERN> -1826.78190 -3719.02579 0.00000 -2539.97879 0.00000 DYNA PRESS> 0.00000 -1617.81354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345700 UPDECI: Nonbond update at step 1345720 UPDECI: Nonbond update at step 1345740 UPDECI: Nonbond update at step 1345760 UPDECI: Nonbond update at step 1345780 DYNA> 1345800 2691.60000 -3785.43505 2050.37022 -5835.80527 300.50771 DYNA PROP> 21.26454 -3765.90809 2108.52114 19.52696 2289.28284 DYNA INTERN> 644.39779 954.47529 0.00000 362.51430 286.48105 DYNA EXTERN> -1861.22552 -3677.84725 0.00000 -2544.60093 0.00000 DYNA PRESS> 0.00000 -1526.18856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1345800 2691.60000 -3785.43505 2050.37022 -5835.80527 300.50771 DYNA PROP> 21.26454 -3771.13908 2108.52114 14.29598 2289.28284 DYNA INTERN> 644.39779 954.47529 0.00000 362.51430 286.48105 DYNA EXTERN> -1861.22552 -3677.84725 0.00000 -2544.60093 0.00000 DYNA PRESS> 0.00000 -1526.18856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345800 UPDECI: Nonbond update at step 1345820 UPDECI: Nonbond update at step 1345840 UPDECI: Nonbond update at step 1345860 UPDECI: Nonbond update at step 1345880 DYNA> 1345900 2691.80000 -3786.15239 2059.53273 -5845.68512 301.85059 DYNA PROP> 21.10146 -3766.63564 2117.56475 19.51675 2219.02037 DYNA INTERN> 674.08265 957.63977 0.00000 356.44296 293.26384 DYNA EXTERN> -1887.17440 -3697.29771 0.00000 -2542.64222 0.00000 DYNA PRESS> 0.00000 -1479.34691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1345900 UPDECI: Nonbond update at step 1345920 UPDECI: Nonbond update at step 1345940 UPDECI: Nonbond update at step 1345960 UPDECI: Nonbond update at step 1345980 DYNA> 1346000 2692.00000 -3785.95316 2012.89057 -5798.84373 295.01460 DYNA PROP> 21.02933 -3766.59894 2070.79639 19.35422 1552.38306 DYNA INTERN> 665.84791 934.76258 0.00000 379.63705 305.08044 DYNA EXTERN> -1835.14877 -3702.50300 0.00000 -2546.51993 0.00000 DYNA PRESS> 0.00000 -1034.92204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2692.00000 -3785.56936 2026.14751 -5811.71686 296.95757 AVER PROP> 21.27493 -3766.17451 2084.32616 19.39484 2080.98101 AVER INTERN> 670.69246 939.47431 0.00000 371.90641 303.80878 AVER EXTERN> -1856.87943 -3712.06982 0.00000 -2528.64957 0.00000 AVER PRESS> 0.00000 -1387.32067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2692.00000 1.17353 25.64897 26.15123 3.75918 FLUC PROP> 0.22675 0.53774 25.03431 1.12826 790.53912 FLUC INTERN> 17.90620 19.60581 0.00000 12.06714 11.73582 FLUC EXTERN> 20.31267 22.79375 0.00000 18.32896 0.00000 FLUC PRESS> 0.00000 527.02608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.81164176E-04 -9.81164176E-04 E AT STEP 0 : -3765.6834 -3765.6834 CORR. COEFFICIENT : -0.52671896 -0.52671896 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1346000 2692.00000 -3785.95316 2012.89057 -5798.84373 295.01460 DYNA PROP> 21.02933 -3763.12768 2070.79639 22.82548 1552.38306 DYNA INTERN> 665.84791 934.76258 0.00000 379.63705 305.08044 DYNA EXTERN> -1835.14877 -3702.50300 0.00000 -2546.51993 0.00000 DYNA PRESS> 0.00000 -1034.92204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346000 UPDECI: Nonbond update at step 1346020 UPDECI: Nonbond update at step 1346040 UPDECI: Nonbond update at step 1346060 UPDECI: Nonbond update at step 1346080 DYNA> 1346100 2692.20000 -3785.15853 2059.98716 -5845.14569 301.91720 DYNA PROP> 21.37679 -3766.25096 2118.16371 18.90757 1683.96841 DYNA INTERN> 672.30030 931.94661 0.00000 366.28561 295.48260 DYNA EXTERN> -1841.25159 -3740.76688 0.00000 -2529.14235 0.00000 DYNA PRESS> 0.00000 -1122.64560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346100 UPDECI: Nonbond update at step 1346120 UPDECI: Nonbond update at step 1346140 UPDECI: Nonbond update at step 1346160 UPDECI: Nonbond update at step 1346180 DYNA> 1346200 2692.40000 -3785.33297 2000.28711 -5785.62009 293.16740 DYNA PROP> 21.09172 -3766.21561 2058.72759 19.11736 2426.69268 DYNA INTERN> 681.75146 989.02120 0.00000 363.27882 296.18609 DYNA EXTERN> -1881.50851 -3715.84733 0.00000 -2518.50182 0.00000 DYNA PRESS> 0.00000 -1617.79512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1346200 2692.40000 -3785.33297 2000.28711 -5785.62009 293.16740 DYNA PROP> 21.09172 -3767.47456 2058.72759 17.85842 2426.69268 DYNA INTERN> 681.75146 989.02120 0.00000 363.27882 296.18609 DYNA EXTERN> -1881.50851 -3715.84733 0.00000 -2518.50182 0.00000 DYNA PRESS> 0.00000 -1617.79512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346200 UPDECI: Nonbond update at step 1346220 UPDECI: Nonbond update at step 1346240 UPDECI: Nonbond update at step 1346260 UPDECI: Nonbond update at step 1346280 DYNA> 1346300 2692.60000 -3784.08237 2015.44685 -5799.52922 295.38925 DYNA PROP> 21.27789 -3764.79026 2073.47703 19.29211 1180.28222 DYNA INTERN> 668.63071 931.81701 0.00000 403.07564 313.46856 DYNA EXTERN> -1868.00063 -3742.75624 0.00000 -2505.76427 0.00000 DYNA PRESS> 0.00000 -786.85481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346300 UPDECI: Nonbond update at step 1346320 UPDECI: Nonbond update at step 1346340 UPDECI: Nonbond update at step 1346360 UPDECI: Nonbond update at step 1346380 DYNA> 1346400 2692.80000 -3782.85098 2009.54218 -5792.39315 294.52385 DYNA PROP> 21.48209 -3764.38678 2068.97247 18.46419 2495.88233 DYNA INTERN> 708.76238 926.25183 0.00000 364.66423 294.21525 DYNA EXTERN> -1862.25889 -3702.08531 0.00000 -2521.94264 0.00000 DYNA PRESS> 0.00000 -1663.92155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1346400 2692.80000 -3782.85098 2009.54218 -5792.39315 294.52385 DYNA PROP> 21.48209 -3757.72770 2068.97247 25.12327 2495.88233 DYNA INTERN> 708.76238 926.25183 0.00000 364.66423 294.21525 DYNA EXTERN> -1862.25889 -3702.08531 0.00000 -2521.94264 0.00000 DYNA PRESS> 0.00000 -1663.92155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346400 UPDECI: Nonbond update at step 1346420 UPDECI: Nonbond update at step 1346440 UPDECI: Nonbond update at step 1346460 UPDECI: Nonbond update at step 1346480 DYNA> 1346500 2693.00000 -3784.24508 2007.03093 -5791.27601 294.15579 DYNA PROP> 21.45820 -3765.01957 2065.45391 19.22552 1474.94509 DYNA INTERN> 665.00299 932.71498 0.00000 379.27340 299.58793 DYNA EXTERN> -1837.00643 -3693.61689 0.00000 -2537.23200 0.00000 DYNA PRESS> 0.00000 -983.29673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346500 UPDECI: Nonbond update at step 1346520 UPDECI: Nonbond update at step 1346540 UPDECI: Nonbond update at step 1346560 UPDECI: Nonbond update at step 1346580 DYNA> 1346600 2693.20000 -3784.62884 2006.55426 -5791.18310 294.08593 DYNA PROP> 21.28569 -3765.48512 2064.64973 19.14372 3090.61077 DYNA INTERN> 677.83087 928.05986 0.00000 376.84477 296.16597 DYNA EXTERN> -1857.52600 -3673.37401 0.00000 -2539.18455 0.00000 DYNA PRESS> 0.00000 -2060.40718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1346600 2693.20000 -3784.62884 2006.55426 -5791.18310 294.08593 DYNA PROP> 21.28569 -3767.31219 2064.64973 17.31664 3090.61077 DYNA INTERN> 677.83087 928.05986 0.00000 376.84477 296.16597 DYNA EXTERN> -1857.52600 -3673.37401 0.00000 -2539.18455 0.00000 DYNA PRESS> 0.00000 -2060.40718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346600 UPDECI: Nonbond update at step 1346620 UPDECI: Nonbond update at step 1346640 UPDECI: Nonbond update at step 1346660 UPDECI: Nonbond update at step 1346680 DYNA> 1346700 2693.40000 -3784.90141 2038.93171 -5823.83312 298.83125 DYNA PROP> 21.15510 -3765.25125 2096.55356 19.65016 1404.73149 DYNA INTERN> 658.12976 930.79309 0.00000 371.00823 289.57212 DYNA EXTERN> -1863.14507 -3673.21992 0.00000 -2536.97133 0.00000 DYNA PRESS> 0.00000 -936.48766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346700 UPDECI: Nonbond update at step 1346720 UPDECI: Nonbond update at step 1346740 UPDECI: Nonbond update at step 1346760 UPDECI: Nonbond update at step 1346780 DYNA> 1346800 2693.60000 -3784.27467 2064.05200 -5848.32667 302.51295 DYNA PROP> 21.37652 -3764.20119 2122.41049 20.07348 2890.45182 DYNA INTERN> 694.53413 898.98231 0.00000 374.73570 302.98069 DYNA EXTERN> -1849.50159 -3749.50418 0.00000 -2520.55372 0.00000 DYNA PRESS> 0.00000 -1926.96788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1346800 2693.60000 -3784.27467 2064.05200 -5848.32667 302.51295 DYNA PROP> 21.37652 -3763.86071 2122.41049 20.41396 2890.45182 DYNA INTERN> 694.53413 898.98231 0.00000 374.73570 302.98069 DYNA EXTERN> -1849.50159 -3749.50418 0.00000 -2520.55372 0.00000 DYNA PRESS> 0.00000 -1926.96788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346800 UPDECI: Nonbond update at step 1346820 UPDECI: Nonbond update at step 1346840 UPDECI: Nonbond update at step 1346860 UPDECI: Nonbond update at step 1346880 DYNA> 1346900 2693.80000 -3785.81066 2069.02556 -5854.83622 303.24189 DYNA PROP> 21.02454 -3764.29939 2125.90840 21.51127 1644.78885 DYNA INTERN> 650.04605 916.48463 0.00000 378.93389 330.71417 DYNA EXTERN> -1864.47944 -3748.37075 0.00000 -2518.16478 0.00000 DYNA PRESS> 0.00000 -1096.52590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1346900 UPDECI: Nonbond update at step 1346920 UPDECI: Nonbond update at step 1346940 UPDECI: Nonbond update at step 1346960 UPDECI: Nonbond update at step 1346980 DYNA> 1347000 2694.00000 -3781.88703 2015.62859 -5797.51562 295.41589 DYNA PROP> 21.84479 -3764.29981 2076.62856 17.58722 1014.05124 DYNA INTERN> 700.08261 954.31728 0.00000 366.15169 309.19902 DYNA EXTERN> -1877.29019 -3728.18867 0.00000 -2521.78735 0.00000 DYNA PRESS> 0.00000 -676.03416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2694.00000 -3784.50635 2029.57495 -5814.08131 297.45990 AVER PROP> 21.25539 -3765.09684 2087.81155 19.40951 2026.77767 AVER INTERN> 669.60923 940.35563 0.00000 373.96155 306.03368 AVER EXTERN> -1863.48352 -3714.47756 0.00000 -2526.08032 0.00000 AVER PRESS> 0.00000 -1351.18511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2694.00000 1.21770 23.73245 24.25064 3.47829 FLUC PROP> 0.20926 0.78753 23.22928 1.10323 785.35678 FLUC INTERN> 18.15464 22.39748 0.00000 12.13942 13.38627 FLUC EXTERN> 18.86368 29.56350 0.00000 13.12174 0.00000 FLUC PRESS> 0.00000 523.57118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.09705143E-03 2.09705143E-03 E AT STEP 0 : -3766.1464 -3766.1464 CORR. COEFFICIENT : 0.76868943 0.76868943 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1347000 2694.00000 -3781.88703 2015.62859 -5797.51562 295.41589 DYNA PROP> 21.84479 -3758.93650 2076.62856 22.95054 1014.05124 DYNA INTERN> 700.08261 954.31728 0.00000 366.15169 309.19902 DYNA EXTERN> -1877.29019 -3728.18867 0.00000 -2521.78735 0.00000 DYNA PRESS> 0.00000 -676.03416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347000 UPDECI: Nonbond update at step 1347020 UPDECI: Nonbond update at step 1347040 UPDECI: Nonbond update at step 1347060 UPDECI: Nonbond update at step 1347080 DYNA> 1347100 2694.20000 -3783.55601 2058.11369 -5841.66970 301.64262 DYNA PROP> 21.37644 -3764.60925 2117.21573 18.94675 3790.14064 DYNA INTERN> 677.44623 931.23655 0.00000 365.50977 299.65144 DYNA EXTERN> -1866.33052 -3716.56842 0.00000 -2532.61475 0.00000 DYNA PRESS> 0.00000 -2526.76043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347100 UPDECI: Nonbond update at step 1347120 UPDECI: Nonbond update at step 1347140 UPDECI: Nonbond update at step 1347160 UPDECI: Nonbond update at step 1347180 DYNA> 1347200 2694.40000 -3784.48230 2048.57744 -5833.05974 300.24496 DYNA PROP> 21.49735 -3765.15494 2106.79786 19.32736 792.73948 DYNA INTERN> 690.48225 889.84922 0.00000 375.33001 295.21041 DYNA EXTERN> -1848.15014 -3710.09244 0.00000 -2525.68905 0.00000 DYNA PRESS> 0.00000 -528.49298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1347200 2694.40000 -3784.48230 2048.57744 -5833.05974 300.24496 DYNA PROP> 21.49735 -3770.00246 2106.79786 14.47984 792.73948 DYNA INTERN> 690.48225 889.84922 0.00000 375.33001 295.21041 DYNA EXTERN> -1848.15014 -3710.09244 0.00000 -2525.68905 0.00000 DYNA PRESS> 0.00000 -528.49298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347200 UPDECI: Nonbond update at step 1347220 UPDECI: Nonbond update at step 1347240 UPDECI: Nonbond update at step 1347260 UPDECI: Nonbond update at step 1347280 DYNA> 1347300 2694.60000 -3783.76966 2020.62382 -5804.39348 296.14800 DYNA PROP> 21.51001 -3764.72471 2079.73485 19.04494 1664.50608 DYNA INTERN> 679.75421 932.70998 0.00000 390.63289 296.81445 DYNA EXTERN> -1823.64364 -3762.10637 0.00000 -2518.55502 0.00000 DYNA PRESS> 0.00000 -1109.67072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347300 UPDECI: Nonbond update at step 1347320 UPDECI: Nonbond update at step 1347340 UPDECI: Nonbond update at step 1347360 UPDECI: Nonbond update at step 1347380 DYNA> 1347400 2694.80000 -3784.01792 2017.93040 -5801.94832 295.75325 DYNA PROP> 21.33522 -3764.60953 2076.34997 19.40839 1807.57704 DYNA INTERN> 657.58649 981.32558 0.00000 360.64176 318.16582 DYNA EXTERN> -1855.46459 -3730.56228 0.00000 -2533.64110 0.00000 DYNA PRESS> 0.00000 -1205.05136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1347400 2694.80000 -3784.01792 2017.93040 -5801.94832 295.75325 DYNA PROP> 21.33522 -3759.56287 2076.34997 24.45505 1807.57704 DYNA INTERN> 657.58649 981.32558 0.00000 360.64176 318.16582 DYNA EXTERN> -1855.46459 -3730.56228 0.00000 -2533.64110 0.00000 DYNA PRESS> 0.00000 -1205.05136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347400 UPDECI: Nonbond update at step 1347420 UPDECI: Nonbond update at step 1347440 UPDECI: Nonbond update at step 1347460 UPDECI: Nonbond update at step 1347480 DYNA> 1347500 2695.00000 -3783.43101 2024.56158 -5807.99259 296.72513 DYNA PROP> 21.52027 -3765.13332 2083.98213 18.29770 4090.22389 DYNA INTERN> 694.85782 937.23619 0.00000 362.24418 293.71615 DYNA EXTERN> -1876.98483 -3679.02425 0.00000 -2540.03785 0.00000 DYNA PRESS> 0.00000 -2726.81593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347500 UPDECI: Nonbond update at step 1347520 UPDECI: Nonbond update at step 1347540 UPDECI: Nonbond update at step 1347560 UPDECI: Nonbond update at step 1347580 DYNA> 1347600 2695.20000 -3785.55579 2061.88842 -5847.44422 302.19585 DYNA PROP> 21.21067 -3764.30665 2119.29383 21.24914 1847.46909 DYNA INTERN> 671.65770 924.03797 0.00000 359.67634 300.49336 DYNA EXTERN> -1842.57319 -3723.40052 0.00000 -2537.33587 0.00000 DYNA PRESS> 0.00000 -1231.64606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1347600 2695.20000 -3785.55579 2061.88842 -5847.44422 302.19585 DYNA PROP> 21.21067 -3757.98074 2119.29383 27.57505 1847.46909 DYNA INTERN> 671.65770 924.03797 0.00000 359.67634 300.49336 DYNA EXTERN> -1842.57319 -3723.40052 0.00000 -2537.33587 0.00000 DYNA PRESS> 0.00000 -1231.64606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347600 UPDECI: Nonbond update at step 1347620 UPDECI: Nonbond update at step 1347640 UPDECI: Nonbond update at step 1347660 UPDECI: Nonbond update at step 1347680 DYNA> 1347700 2695.40000 -3783.16629 1985.16976 -5768.33606 290.95176 DYNA PROP> 21.63031 -3765.46275 2045.78602 17.70354 1131.46810 DYNA INTERN> 692.38536 947.58379 0.00000 383.72721 311.44113 DYNA EXTERN> -1879.14666 -3699.79440 0.00000 -2524.53249 0.00000 DYNA PRESS> 0.00000 -754.31206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347700 UPDECI: Nonbond update at step 1347720 UPDECI: Nonbond update at step 1347740 UPDECI: Nonbond update at step 1347760 UPDECI: Nonbond update at step 1347780 DYNA> 1347800 2695.60000 -3784.13953 2042.36014 -5826.49967 299.33373 DYNA PROP> 21.41369 -3765.19764 2101.70337 18.94189 1988.02169 DYNA INTERN> 678.76733 932.17515 0.00000 378.83634 297.61485 DYNA EXTERN> -1875.66579 -3714.62803 0.00000 -2523.59952 0.00000 DYNA PRESS> 0.00000 -1325.34779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1347800 2695.60000 -3784.13953 2042.36014 -5826.49967 299.33373 DYNA PROP> 21.41369 -3771.70635 2101.70337 12.43318 1988.02169 DYNA INTERN> 678.76733 932.17515 0.00000 378.83634 297.61485 DYNA EXTERN> -1875.66579 -3714.62803 0.00000 -2523.59952 0.00000 DYNA PRESS> 0.00000 -1325.34779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347800 UPDECI: Nonbond update at step 1347820 UPDECI: Nonbond update at step 1347840 UPDECI: Nonbond update at step 1347860 UPDECI: Nonbond update at step 1347880 DYNA> 1347900 2695.80000 -3783.56341 2031.22503 -5814.78845 297.70174 DYNA PROP> 21.27543 -3764.21724 2089.44317 19.34617 1117.20410 DYNA INTERN> 662.19044 947.80227 0.00000 375.56250 299.62327 DYNA EXTERN> -1853.42553 -3727.69586 0.00000 -2518.84554 0.00000 DYNA PRESS> 0.00000 -744.80274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1347900 UPDECI: Nonbond update at step 1347920 UPDECI: Nonbond update at step 1347940 UPDECI: Nonbond update at step 1347960 UPDECI: Nonbond update at step 1347980 DYNA> 1348000 2696.00000 -3783.03286 2043.26702 -5826.29988 299.46665 DYNA PROP> 21.38084 -3764.24602 2102.28885 18.78684 1756.29930 DYNA INTERN> 657.57517 949.30361 0.00000 356.97311 300.45108 DYNA EXTERN> -1852.71116 -3721.46219 0.00000 -2516.42950 0.00000 DYNA PRESS> 0.00000 -1170.86620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2696.00000 -3784.28157 2040.12265 -5824.40421 299.00580 AVER PROP> 21.33967 -3764.75993 2098.68958 19.52164 2104.04231 AVER INTERN> 673.96053 933.07576 0.00000 374.52307 304.33234 AVER EXTERN> -1862.85281 -3718.41386 0.00000 -2529.02924 0.00000 AVER PRESS> 0.00000 -1402.69487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2696.00000 1.24452 24.12626 24.93515 3.53601 FLUC PROP> 0.23865 0.36813 23.38063 1.30066 768.92507 FLUC INTERN> 18.26536 20.16699 0.00000 10.60863 12.29744 FLUC EXTERN> 19.03619 20.77351 0.00000 6.50933 0.00000 FLUC PRESS> 0.00000 512.61671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.67221036E-04 -1.67221036E-04 E AT STEP 0 : -3764.6762 -3764.6762 CORR. COEFFICIENT : -0.13113048 -0.13113048 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1348000 2696.00000 -3783.03286 2043.26702 -5826.29988 299.46665 DYNA PROP> 21.38084 -3765.87528 2102.28885 17.15758 1756.29930 DYNA INTERN> 657.57517 949.30361 0.00000 356.97311 300.45108 DYNA EXTERN> -1852.71116 -3721.46219 0.00000 -2516.42950 0.00000 DYNA PRESS> 0.00000 -1170.86620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348000 UPDECI: Nonbond update at step 1348020 UPDECI: Nonbond update at step 1348040 UPDECI: Nonbond update at step 1348060 UPDECI: Nonbond update at step 1348080 DYNA> 1348100 2696.20000 -3784.34034 2054.94578 -5839.28612 301.17832 DYNA PROP> 20.89547 -3763.71478 2111.80663 20.62556 1605.24294 DYNA INTERN> 632.70583 965.22872 0.00000 385.00772 308.74223 DYNA EXTERN> -1900.31408 -3710.09165 0.00000 -2520.56488 0.00000 DYNA PRESS> 0.00000 -1070.16196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348100 UPDECI: Nonbond update at step 1348120 UPDECI: Nonbond update at step 1348140 UPDECI: Nonbond update at step 1348160 UPDECI: Nonbond update at step 1348180 DYNA> 1348200 2696.40000 -3783.96093 2037.37554 -5821.33647 298.60318 DYNA PROP> 21.31417 -3764.80876 2095.66151 19.15217 1508.10563 DYNA INTERN> 646.00671 937.11016 0.00000 364.58855 305.96569 DYNA EXTERN> -1845.41545 -3700.83603 0.00000 -2528.75610 0.00000 DYNA PRESS> 0.00000 -1005.40375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1348200 2696.40000 -3783.96093 2037.37554 -5821.33647 298.60318 DYNA PROP> 21.31417 -3767.04571 2095.66151 16.91522 1508.10563 DYNA INTERN> 646.00671 937.11016 0.00000 364.58855 305.96569 DYNA EXTERN> -1845.41545 -3700.83603 0.00000 -2528.75610 0.00000 DYNA PRESS> 0.00000 -1005.40375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348200 UPDECI: Nonbond update at step 1348220 UPDECI: Nonbond update at step 1348240 UPDECI: Nonbond update at step 1348260 UPDECI: Nonbond update at step 1348280 DYNA> 1348300 2696.60000 -3784.69163 2028.37552 -5813.06716 297.28411 DYNA PROP> 21.24458 -3764.68081 2085.86238 20.01083 2288.40708 DYNA INTERN> 690.22361 908.16484 0.00000 387.69589 281.83884 DYNA EXTERN> -1851.03251 -3684.29452 0.00000 -2545.66330 0.00000 DYNA PRESS> 0.00000 -1525.60472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348300 UPDECI: Nonbond update at step 1348320 UPDECI: Nonbond update at step 1348340 UPDECI: Nonbond update at step 1348360 UPDECI: Nonbond update at step 1348380 DYNA> 1348400 2696.80000 -3784.83708 2055.59208 -5840.42916 301.27304 DYNA PROP> 21.10250 -3765.18390 2113.08410 19.65319 2062.13561 DYNA INTERN> 663.33811 917.62132 0.00000 372.93611 298.99279 DYNA EXTERN> -1850.65784 -3703.24809 0.00000 -2539.41156 0.00000 DYNA PRESS> 0.00000 -1374.75707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1348400 2696.80000 -3784.83708 2055.59208 -5840.42916 301.27304 DYNA PROP> 21.10250 -3774.19120 2113.08410 10.64588 2062.13561 DYNA INTERN> 663.33811 917.62132 0.00000 372.93611 298.99279 DYNA EXTERN> -1850.65784 -3703.24809 0.00000 -2539.41156 0.00000 DYNA PRESS> 0.00000 -1374.75707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348400 UPDECI: Nonbond update at step 1348420 UPDECI: Nonbond update at step 1348440 UPDECI: Nonbond update at step 1348460 UPDECI: Nonbond update at step 1348480 DYNA> 1348500 2697.00000 -3784.63568 2022.99855 -5807.63422 296.49605 DYNA PROP> 21.13338 -3764.81243 2080.37714 19.82325 2238.42298 DYNA INTERN> 647.82129 925.51913 0.00000 381.90266 306.06615 DYNA EXTERN> -1819.11891 -3686.72461 0.00000 -2563.09992 0.00000 DYNA PRESS> 0.00000 -1492.28199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348500 UPDECI: Nonbond update at step 1348520 UPDECI: Nonbond update at step 1348540 UPDECI: Nonbond update at step 1348560 UPDECI: Nonbond update at step 1348580 DYNA> 1348600 2697.20000 -3783.28332 2014.70512 -5797.98844 295.28054 DYNA PROP> 21.32184 -3764.99426 2073.58839 18.28906 1746.41035 DYNA INTERN> 646.84664 939.89805 0.00000 386.40171 314.18383 DYNA EXTERN> -1826.92077 -3703.02642 0.00000 -2555.37148 0.00000 DYNA PRESS> 0.00000 -1164.27357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1348600 2697.20000 -3783.28332 2014.70512 -5797.98844 295.28054 DYNA PROP> 21.32184 -3763.41606 2073.58839 19.86726 1746.41035 DYNA INTERN> 646.84664 939.89805 0.00000 386.40171 314.18383 DYNA EXTERN> -1826.92077 -3703.02642 0.00000 -2555.37148 0.00000 DYNA PRESS> 0.00000 -1164.27357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348600 UPDECI: Nonbond update at step 1348620 UPDECI: Nonbond update at step 1348640 UPDECI: Nonbond update at step 1348660 UPDECI: Nonbond update at step 1348680 DYNA> 1348700 2697.40000 -3784.38519 2030.15610 -5814.54130 297.54508 DYNA PROP> 21.05365 -3765.58719 2088.30193 18.79801 2327.07797 DYNA INTERN> 663.52559 949.28986 0.00000 374.73608 294.41892 DYNA EXTERN> -1845.19370 -3694.28786 0.00000 -2557.03019 0.00000 DYNA PRESS> 0.00000 -1551.38531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348700 UPDECI: Nonbond update at step 1348720 UPDECI: Nonbond update at step 1348740 UPDECI: Nonbond update at step 1348760 UPDECI: Nonbond update at step 1348780 DYNA> 1348800 2697.60000 -3785.99926 2043.10608 -5829.10534 299.44306 DYNA PROP> 20.89372 -3765.70355 2099.86265 20.29571 1850.00449 DYNA INTERN> 649.03894 932.14603 0.00000 366.51511 318.99270 DYNA EXTERN> -1822.44100 -3714.61673 0.00000 -2558.74038 0.00000 DYNA PRESS> 0.00000 -1233.33633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1348800 2697.60000 -3785.99926 2043.10608 -5829.10534 299.44306 DYNA PROP> 20.89372 -3766.75550 2099.86265 19.24376 1850.00449 DYNA INTERN> 649.03894 932.14603 0.00000 366.51511 318.99270 DYNA EXTERN> -1822.44100 -3714.61673 0.00000 -2558.74038 0.00000 DYNA PRESS> 0.00000 -1233.33633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348800 UPDECI: Nonbond update at step 1348820 UPDECI: Nonbond update at step 1348840 UPDECI: Nonbond update at step 1348860 UPDECI: Nonbond update at step 1348880 DYNA> 1348900 2697.80000 -3785.86936 2057.51739 -5843.38675 301.55522 DYNA PROP> 20.93410 -3764.87309 2114.55870 20.99627 1865.66811 DYNA INTERN> 663.45107 939.01500 0.00000 362.37203 310.56133 DYNA EXTERN> -1864.84926 -3701.97974 0.00000 -2551.95717 0.00000 DYNA PRESS> 0.00000 -1243.77874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1348900 UPDECI: Nonbond update at step 1348920 UPDECI: Nonbond update at step 1348940 UPDECI: Nonbond update at step 1348960 UPDECI: Nonbond update at step 1348980 DYNA> 1349000 2698.00000 -3784.74384 2062.62658 -5847.37042 302.30404 DYNA PROP> 21.01211 -3764.63902 2119.76880 20.10482 1576.96302 DYNA INTERN> 641.88576 955.98967 0.00000 359.26158 303.37114 DYNA EXTERN> -1849.06852 -3717.71497 0.00000 -2541.09507 0.00000 DYNA PRESS> 0.00000 -1051.30868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2698.00000 -3784.05519 2035.28088 -5819.33608 298.29618 AVER PROP> 21.22250 -3764.72088 2093.28571 19.33431 2094.78301 AVER INTERN> 664.22099 934.56795 0.00000 375.68689 306.69430 AVER EXTERN> -1852.14530 -3702.77697 0.00000 -2545.58394 0.00000 AVER PRESS> 0.00000 -1396.52200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2698.00000 1.10582 23.83225 24.50075 3.49292 FLUC PROP> 0.19116 0.55484 23.26477 1.05838 732.99142 FLUC INTERN> 17.16012 19.81711 0.00000 12.97506 12.53221 FLUC EXTERN> 22.47731 14.76344 0.00000 13.76436 0.00000 FLUC PRESS> 0.00000 488.66095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.34245631E-04 -8.34245631E-04 E AT STEP 0 : -3764.3033 -3764.3033 CORR. COEFFICIENT : -0.43404672 -0.43404672 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1349000 2698.00000 -3784.74384 2062.62658 -5847.37042 302.30404 DYNA PROP> 21.01211 -3773.69594 2119.76880 11.04789 1576.96302 DYNA INTERN> 641.88576 955.98967 0.00000 359.26158 303.37114 DYNA EXTERN> -1849.06852 -3717.71497 0.00000 -2541.09507 0.00000 DYNA PRESS> 0.00000 -1051.30868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349000 UPDECI: Nonbond update at step 1349020 UPDECI: Nonbond update at step 1349040 UPDECI: Nonbond update at step 1349060 UPDECI: Nonbond update at step 1349080 DYNA> 1349100 2698.20000 -3782.75483 2002.75696 -5785.51178 293.52939 DYNA PROP> 21.36599 -3763.95159 2061.24901 18.80324 1518.05811 DYNA INTERN> 679.89167 932.42467 0.00000 379.43634 300.71943 DYNA EXTERN> -1829.71758 -3700.43966 0.00000 -2547.82665 0.00000 DYNA PRESS> 0.00000 -1012.03874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349100 UPDECI: Nonbond update at step 1349120 UPDECI: Nonbond update at step 1349140 UPDECI: Nonbond update at step 1349160 UPDECI: Nonbond update at step 1349180 DYNA> 1349200 2698.40000 -3784.75789 2057.54995 -5842.30784 301.55999 DYNA PROP> 20.97020 -3764.63279 2114.80126 20.12510 2668.17729 DYNA INTERN> 620.70431 962.47447 0.00000 352.54410 301.30883 DYNA EXTERN> -1839.46024 -3676.23275 0.00000 -2563.64655 0.00000 DYNA PRESS> 0.00000 -1778.78486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1349200 2698.40000 -3784.75789 2057.54995 -5842.30784 301.55999 DYNA PROP> 20.97020 -3766.31592 2114.80126 18.44197 2668.17729 DYNA INTERN> 620.70431 962.47447 0.00000 352.54410 301.30883 DYNA EXTERN> -1839.46024 -3676.23275 0.00000 -2563.64655 0.00000 DYNA PRESS> 0.00000 -1778.78486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349200 UPDECI: Nonbond update at step 1349220 UPDECI: Nonbond update at step 1349240 UPDECI: Nonbond update at step 1349260 UPDECI: Nonbond update at step 1349280 DYNA> 1349300 2698.60000 -3782.51470 2020.50869 -5803.02339 296.13113 DYNA PROP> 21.42843 -3764.39215 2079.59316 18.12255 2871.17707 DYNA INTERN> 705.35651 910.61526 0.00000 359.68858 303.75020 DYNA EXTERN> -1825.42891 -3697.46363 0.00000 -2559.54140 0.00000 DYNA PRESS> 0.00000 -1914.11805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349300 UPDECI: Nonbond update at step 1349320 UPDECI: Nonbond update at step 1349340 UPDECI: Nonbond update at step 1349360 UPDECI: Nonbond update at step 1349380 DYNA> 1349400 2698.80000 -3783.42081 2041.30235 -5824.72315 299.17870 DYNA PROP> 21.04975 -3763.06479 2098.96948 20.35601 998.78394 DYNA INTERN> 665.53356 934.02809 0.00000 352.43124 293.01609 DYNA EXTERN> -1833.80409 -3706.56072 0.00000 -2529.36733 0.00000 DYNA PRESS> 0.00000 -665.85596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1349400 2698.80000 -3783.42081 2041.30235 -5824.72315 299.17870 DYNA PROP> 21.04975 -3754.33315 2098.96948 29.08766 998.78394 DYNA INTERN> 665.53356 934.02809 0.00000 352.43124 293.01609 DYNA EXTERN> -1833.80409 -3706.56072 0.00000 -2529.36733 0.00000 DYNA PRESS> 0.00000 -665.85596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349400 UPDECI: Nonbond update at step 1349420 UPDECI: Nonbond update at step 1349440 UPDECI: Nonbond update at step 1349460 UPDECI: Nonbond update at step 1349480 DYNA> 1349500 2699.00000 -3784.99506 2053.70098 -5838.69604 300.99588 DYNA PROP> 20.99280 -3764.21614 2110.80394 20.77893 2167.20661 DYNA INTERN> 653.35968 933.20423 0.00000 392.38551 307.50171 DYNA EXTERN> -1866.90405 -3713.01167 0.00000 -2545.23145 0.00000 DYNA PRESS> 0.00000 -1444.80441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349500 UPDECI: Nonbond update at step 1349520 UPDECI: Nonbond update at step 1349540 UPDECI: Nonbond update at step 1349560 UPDECI: Nonbond update at step 1349580 DYNA> 1349600 2699.20000 -3783.36213 2043.22688 -5826.58901 299.46077 DYNA PROP> 21.25475 -3763.55422 2102.19228 19.80791 2301.79961 DYNA INTERN> 666.02187 929.49412 0.00000 394.86949 300.61144 DYNA EXTERN> -1841.94362 -3726.74239 0.00000 -2548.89992 0.00000 DYNA PRESS> 0.00000 -1534.53307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1349600 2699.20000 -3783.36213 2043.22688 -5826.58901 299.46077 DYNA PROP> 21.25475 -3761.56928 2102.19228 21.79284 2301.79961 DYNA INTERN> 666.02187 929.49412 0.00000 394.86949 300.61144 DYNA EXTERN> -1841.94362 -3726.74239 0.00000 -2548.89992 0.00000 DYNA PRESS> 0.00000 -1534.53307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349600 UPDECI: Nonbond update at step 1349620 UPDECI: Nonbond update at step 1349640 UPDECI: Nonbond update at step 1349660 UPDECI: Nonbond update at step 1349680 DYNA> 1349700 2699.40000 -3784.01806 2064.96644 -5848.98450 302.64697 DYNA PROP> 21.18777 -3764.08110 2123.23373 19.93695 2412.23630 DYNA INTERN> 671.42668 943.65034 0.00000 362.22148 287.53358 DYNA EXTERN> -1817.45031 -3737.05059 0.00000 -2559.31568 0.00000 DYNA PRESS> 0.00000 -1608.15754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349700 UPDECI: Nonbond update at step 1349720 UPDECI: Nonbond update at step 1349740 UPDECI: Nonbond update at step 1349760 UPDECI: Nonbond update at step 1349780 DYNA> 1349800 2699.60000 -3782.28362 2035.80435 -5818.08797 298.37290 DYNA PROP> 21.45455 -3763.13683 2094.65838 19.14678 1165.27164 DYNA INTERN> 675.57652 928.91233 0.00000 389.91408 294.65417 DYNA EXTERN> -1837.28739 -3723.45829 0.00000 -2546.39940 0.00000 DYNA PRESS> 0.00000 -776.84776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1349800 2699.60000 -3782.28362 2035.80435 -5818.08797 298.37290 DYNA PROP> 21.45455 -3763.61206 2094.65838 18.67156 1165.27164 DYNA INTERN> 675.57652 928.91233 0.00000 389.91408 294.65417 DYNA EXTERN> -1837.28739 -3723.45829 0.00000 -2546.39940 0.00000 DYNA PRESS> 0.00000 -776.84776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349800 UPDECI: Nonbond update at step 1349820 UPDECI: Nonbond update at step 1349840 UPDECI: Nonbond update at step 1349860 UPDECI: Nonbond update at step 1349880 DYNA> 1349900 2699.80000 -3782.95599 2058.96791 -5841.92390 301.76781 DYNA PROP> 21.15788 -3763.05194 2116.73810 19.90405 2881.38973 DYNA INTERN> 654.77218 932.87419 0.00000 391.81350 309.76761 DYNA EXTERN> -1855.57833 -3713.94972 0.00000 -2561.62334 0.00000 DYNA PRESS> 0.00000 -1920.92649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1349900 UPDECI: Nonbond update at step 1349920 UPDECI: Nonbond update at step 1349940 UPDECI: Nonbond update at step 1349960 UPDECI: Nonbond update at step 1349980 DYNA> 1350000 2700.00000 -3781.12718 2032.28470 -5813.41188 297.85705 DYNA PROP> 21.48686 -3762.55747 2091.58573 18.56971 1425.48376 DYNA INTERN> 668.27371 954.77080 0.00000 370.26974 302.00224 DYNA EXTERN> -1843.73150 -3711.58167 0.00000 -2553.41522 0.00000 DYNA PRESS> 0.00000 -950.32251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2700.00000 -3783.21124 2041.95219 -5825.16343 299.27394 AVER PROP> 21.22942 -3763.77226 2100.26572 19.43898 2107.92948 AVER INTERN> 663.84030 941.37338 0.00000 372.28801 301.83715 AVER EXTERN> -1837.03392 -3717.10206 0.00000 -2550.36630 0.00000 AVER PRESS> 0.00000 -1405.28632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2700.00000 1.25823 24.43801 25.08614 3.58170 FLUC PROP> 0.23689 0.63391 23.76014 1.21517 675.77315 FLUC INTERN> 18.12322 20.50888 0.00000 13.19671 12.46495 FLUC EXTERN> 17.07470 19.98670 0.00000 9.81526 0.00000 FLUC PRESS> 0.00000 450.51544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.64245444E-03 1.64245444E-03 E AT STEP 0 : -3764.5943 -3764.5943 CORR. COEFFICIENT : 0.74795127 0.74795127 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1350000 2700.00000 -3781.12718 2032.28470 -5813.41188 297.85705 DYNA PROP> 21.48686 -3760.16605 2091.58573 20.96113 1425.48376 DYNA INTERN> 668.27371 954.77080 0.00000 370.26974 302.00224 DYNA EXTERN> -1843.73150 -3711.58167 0.00000 -2553.41522 0.00000 DYNA PRESS> 0.00000 -950.32251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350000 UPDECI: Nonbond update at step 1350020 UPDECI: Nonbond update at step 1350040 UPDECI: Nonbond update at step 1350060 UPDECI: Nonbond update at step 1350080 DYNA> 1350100 2700.20000 -3782.07848 2052.76984 -5834.84832 300.85941 DYNA PROP> 20.95302 -3762.14647 2110.79489 19.93200 2874.83387 DYNA INTERN> 668.80846 879.54649 0.00000 388.47663 315.80123 DYNA EXTERN> -1815.05126 -3713.02297 0.00000 -2559.40690 0.00000 DYNA PRESS> 0.00000 -1916.55592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350100 UPDECI: Nonbond update at step 1350120 UPDECI: Nonbond update at step 1350140 UPDECI: Nonbond update at step 1350160 UPDECI: Nonbond update at step 1350180 DYNA> 1350200 2700.40000 -3780.40002 2011.64421 -5792.04423 294.83192 DYNA PROP> 21.28409 -3761.68904 2070.68940 18.71097 1820.82299 DYNA INTERN> 653.27937 969.67495 0.00000 379.38695 289.69613 DYNA EXTERN> -1847.07887 -3706.12403 0.00000 -2530.87872 0.00000 DYNA PRESS> 0.00000 -1213.88199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1350200 2700.40000 -3780.40002 2011.64421 -5792.04423 294.83192 DYNA PROP> 21.28409 -3769.76996 2070.68940 10.63006 1820.82299 DYNA INTERN> 653.27937 969.67495 0.00000 379.38695 289.69613 DYNA EXTERN> -1847.07887 -3706.12403 0.00000 -2530.87872 0.00000 DYNA PRESS> 0.00000 -1213.88199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350200 UPDECI: Nonbond update at step 1350220 UPDECI: Nonbond update at step 1350240 UPDECI: Nonbond update at step 1350260 UPDECI: Nonbond update at step 1350280 DYNA> 1350300 2700.60000 -3779.23186 2033.49707 -5812.72893 298.03474 DYNA PROP> 21.63006 -3761.59132 2093.27792 17.64054 2607.31151 DYNA INTERN> 654.72860 970.89239 0.00000 374.20209 291.83916 DYNA EXTERN> -1861.79375 -3703.93535 0.00000 -2538.66207 0.00000 DYNA PRESS> 0.00000 -1738.20767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350300 UPDECI: Nonbond update at step 1350320 UPDECI: Nonbond update at step 1350340 UPDECI: Nonbond update at step 1350360 UPDECI: Nonbond update at step 1350380 DYNA> 1350400 2700.80000 -3779.77668 2030.09290 -5809.86958 297.53581 DYNA PROP> 21.66992 -3760.97353 2090.25493 18.80316 2235.58718 DYNA INTERN> 673.86142 953.60241 0.00000 350.87720 309.42054 DYNA EXTERN> -1865.13733 -3706.94945 0.00000 -2525.54436 0.00000 DYNA PRESS> 0.00000 -1490.39145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1350400 2700.80000 -3779.77668 2030.09290 -5809.86958 297.53581 DYNA PROP> 21.66992 -3759.02357 2090.25493 20.75311 2235.58718 DYNA INTERN> 673.86142 953.60241 0.00000 350.87720 309.42054 DYNA EXTERN> -1865.13733 -3706.94945 0.00000 -2525.54436 0.00000 DYNA PRESS> 0.00000 -1490.39145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350400 UPDECI: Nonbond update at step 1350420 UPDECI: Nonbond update at step 1350440 UPDECI: Nonbond update at step 1350460 UPDECI: Nonbond update at step 1350480 DYNA> 1350500 2701.00000 -3780.99964 2058.70473 -5839.70437 301.72924 DYNA PROP> 21.08258 -3760.01743 2117.05580 20.98220 1961.63312 DYNA INTERN> 652.34653 930.91755 0.00000 393.61158 302.00660 DYNA EXTERN> -1871.94182 -3740.53698 0.00000 -2506.10783 0.00000 DYNA PRESS> 0.00000 -1307.75541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350500 UPDECI: Nonbond update at step 1350520 UPDECI: Nonbond update at step 1350540 UPDECI: Nonbond update at step 1350560 UPDECI: Nonbond update at step 1350580 DYNA> 1350600 2701.20000 -3781.47972 2049.84251 -5831.32223 300.43037 DYNA PROP> 21.32249 -3760.34521 2107.87908 21.13451 863.52081 DYNA INTERN> 658.45933 934.53001 0.00000 394.06644 281.17550 DYNA EXTERN> -1883.60945 -3711.83321 0.00000 -2504.11085 0.00000 DYNA PRESS> 0.00000 -575.68054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1350600 2701.20000 -3781.47972 2049.84251 -5831.32223 300.43037 DYNA PROP> 21.32249 -3758.42758 2107.87908 23.05214 863.52081 DYNA INTERN> 658.45933 934.53001 0.00000 394.06644 281.17550 DYNA EXTERN> -1883.60945 -3711.83321 0.00000 -2504.11085 0.00000 DYNA PRESS> 0.00000 -575.68054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350600 UPDECI: Nonbond update at step 1350620 UPDECI: Nonbond update at step 1350640 UPDECI: Nonbond update at step 1350660 UPDECI: Nonbond update at step 1350680 DYNA> 1350700 2701.40000 -3781.43629 2051.36910 -5832.80539 300.65411 DYNA PROP> 21.30671 -3761.04433 2109.52981 20.39196 1449.59805 DYNA INTERN> 664.86096 920.73854 0.00000 372.02188 294.45193 DYNA EXTERN> -1864.35824 -3690.38234 0.00000 -2530.13814 0.00000 DYNA PRESS> 0.00000 -966.39870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350700 UPDECI: Nonbond update at step 1350720 UPDECI: Nonbond update at step 1350740 UPDECI: Nonbond update at step 1350760 UPDECI: Nonbond update at step 1350780 DYNA> 1350800 2701.60000 -3778.20241 2010.67536 -5788.87777 294.68993 DYNA PROP> 21.51148 -3760.95243 2071.42258 17.24998 2833.96016 DYNA INTERN> 658.48330 940.16781 0.00000 389.60242 328.91472 DYNA EXTERN> -1892.62624 -3674.17172 0.00000 -2539.24806 0.00000 DYNA PRESS> 0.00000 -1889.30677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1350800 2701.60000 -3778.20241 2010.67536 -5788.87777 294.68993 DYNA PROP> 21.51148 -3752.83207 2071.42258 25.37034 2833.96016 DYNA INTERN> 658.48330 940.16781 0.00000 389.60242 328.91472 DYNA EXTERN> -1892.62624 -3674.17172 0.00000 -2539.24806 0.00000 DYNA PRESS> 0.00000 -1889.30677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350800 UPDECI: Nonbond update at step 1350820 UPDECI: Nonbond update at step 1350840 UPDECI: Nonbond update at step 1350860 UPDECI: Nonbond update at step 1350880 DYNA> 1350900 2701.80000 -3780.34826 2045.15748 -5825.50574 299.74372 DYNA PROP> 21.21732 -3760.80317 2103.65303 19.54509 960.86882 DYNA INTERN> 675.04600 919.44666 0.00000 368.16081 306.09926 DYNA EXTERN> -1886.56377 -3686.48748 0.00000 -2521.20722 0.00000 DYNA PRESS> 0.00000 -640.57921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1350900 UPDECI: Nonbond update at step 1350920 UPDECI: Nonbond update at step 1350940 UPDECI: Nonbond update at step 1350960 UPDECI: Nonbond update at step 1350980 DYNA> 1351000 2702.00000 -3780.04651 2040.49048 -5820.53699 299.05971 DYNA PROP> 21.47243 -3759.85183 2098.71982 20.19469 1712.89611 DYNA INTERN> 675.75169 927.96347 0.00000 390.72990 294.41001 DYNA EXTERN> -1873.38826 -3727.20503 0.00000 -2508.79876 0.00000 DYNA PRESS> 0.00000 -1141.93074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2702.00000 -3780.64603 2038.48585 -5819.13187 298.76591 AVER PROP> 21.34319 -3761.02685 2097.34784 19.61918 2044.23954 AVER INTERN> 668.94757 934.20450 0.00000 377.96998 303.11063 AVER EXTERN> -1863.62039 -3709.92694 0.00000 -2529.81722 0.00000 AVER PRESS> 0.00000 -1362.82636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2702.00000 1.22329 23.83402 24.54498 3.49318 FLUC PROP> 0.22697 0.65786 23.16040 1.18541 651.78221 FLUC INTERN> 17.01635 19.84011 0.00000 13.11993 12.43447 FLUC EXTERN> 22.41675 20.29487 0.00000 17.72292 0.00000 FLUC PRESS> 0.00000 434.52147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72637883E-03 1.72637883E-03 E AT STEP 0 : -3761.8909 -3761.8909 CORR. COEFFICIENT : 0.75755416 0.75755416 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1351000 2702.00000 -3780.04651 2040.49048 -5820.53699 299.05971 DYNA PROP> 21.47243 -3763.89819 2098.71982 16.14832 1712.89611 DYNA INTERN> 675.75169 927.96347 0.00000 390.72990 294.41001 DYNA EXTERN> -1873.38826 -3727.20503 0.00000 -2508.79876 0.00000 DYNA PRESS> 0.00000 -1141.93074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351000 UPDECI: Nonbond update at step 1351020 UPDECI: Nonbond update at step 1351040 UPDECI: Nonbond update at step 1351060 UPDECI: Nonbond update at step 1351080 DYNA> 1351100 2702.20000 -3779.94294 2049.13959 -5829.08253 300.32735 DYNA PROP> 21.23787 -3760.32741 2108.13260 19.61553 3796.71062 DYNA INTERN> 668.85133 922.72851 0.00000 379.62603 324.10574 DYNA EXTERN> -1885.62267 -3713.31856 0.00000 -2525.45291 0.00000 DYNA PRESS> 0.00000 -2531.14041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351100 UPDECI: Nonbond update at step 1351120 UPDECI: Nonbond update at step 1351140 UPDECI: Nonbond update at step 1351160 UPDECI: Nonbond update at step 1351180 DYNA> 1351200 2702.40000 -3782.01177 2070.40143 -5852.41320 303.44354 DYNA PROP> 21.05260 -3761.00851 2127.70442 21.00327 306.57419 DYNA INTERN> 620.28141 951.30880 0.00000 374.30605 302.18862 DYNA EXTERN> -1861.07596 -3713.33746 0.00000 -2526.08467 0.00000 DYNA PRESS> 0.00000 -204.38279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1351200 2702.40000 -3782.01177 2070.40143 -5852.41320 303.44354 DYNA PROP> 21.05260 -3759.84786 2127.70442 22.16391 306.57419 DYNA INTERN> 620.28141 951.30880 0.00000 374.30605 302.18862 DYNA EXTERN> -1861.07596 -3713.33746 0.00000 -2526.08467 0.00000 DYNA PRESS> 0.00000 -204.38279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351200 UPDECI: Nonbond update at step 1351220 UPDECI: Nonbond update at step 1351240 UPDECI: Nonbond update at step 1351260 UPDECI: Nonbond update at step 1351280 DYNA> 1351300 2702.60000 -3782.29356 2063.77362 -5846.06718 302.47215 DYNA PROP> 21.20473 -3762.00996 2121.65442 20.28360 1854.45820 DYNA INTERN> 654.88789 962.87112 0.00000 359.48348 288.13663 DYNA EXTERN> -1866.77071 -3708.30882 0.00000 -2536.36678 0.00000 DYNA PRESS> 0.00000 -1236.30547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351300 UPDECI: Nonbond update at step 1351320 UPDECI: Nonbond update at step 1351340 UPDECI: Nonbond update at step 1351360 UPDECI: Nonbond update at step 1351380 DYNA> 1351400 2702.80000 -3782.59789 2071.78570 -5854.38359 303.64642 DYNA PROP> 21.06055 -3761.51493 2129.02753 21.08296 1661.63519 DYNA INTERN> 677.03154 888.24440 0.00000 374.65634 271.28489 DYNA EXTERN> -1811.25241 -3713.98335 0.00000 -2540.36499 0.00000 DYNA PRESS> 0.00000 -1107.75680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1351400 2702.80000 -3782.59789 2071.78570 -5854.38359 303.64642 DYNA PROP> 21.06055 -3760.71114 2129.02753 21.88675 1661.63519 DYNA INTERN> 677.03154 888.24440 0.00000 374.65634 271.28489 DYNA EXTERN> -1811.25241 -3713.98335 0.00000 -2540.36499 0.00000 DYNA PRESS> 0.00000 -1107.75680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351400 UPDECI: Nonbond update at step 1351420 UPDECI: Nonbond update at step 1351440 UPDECI: Nonbond update at step 1351460 UPDECI: Nonbond update at step 1351480 DYNA> 1351500 2703.00000 -3782.21977 2058.04670 -5840.26647 301.63280 DYNA PROP> 21.25103 -3761.71733 2115.42907 20.50244 3293.15866 DYNA INTERN> 673.70166 943.40243 0.00000 383.29935 284.15029 DYNA EXTERN> -1860.71681 -3718.93367 0.00000 -2545.16972 0.00000 DYNA PRESS> 0.00000 -2195.43910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351500 UPDECI: Nonbond update at step 1351520 UPDECI: Nonbond update at step 1351540 UPDECI: Nonbond update at step 1351560 UPDECI: Nonbond update at step 1351580 DYNA> 1351600 2703.20000 -3780.76960 2030.29230 -5811.06189 297.56504 DYNA PROP> 21.59886 -3762.50314 2089.73347 18.26646 2301.04311 DYNA INTERN> 702.60742 916.87184 0.00000 374.98693 311.05079 DYNA EXTERN> -1843.60377 -3719.32970 0.00000 -2553.64541 0.00000 DYNA PRESS> 0.00000 -1534.02874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1351600 2703.20000 -3780.76960 2030.29230 -5811.06189 297.56504 DYNA PROP> 21.59886 -3769.48233 2089.73347 11.28726 2301.04311 DYNA INTERN> 702.60742 916.87184 0.00000 374.98693 311.05079 DYNA EXTERN> -1843.60377 -3719.32970 0.00000 -2553.64541 0.00000 DYNA PRESS> 0.00000 -1534.02874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351600 UPDECI: Nonbond update at step 1351620 UPDECI: Nonbond update at step 1351640 UPDECI: Nonbond update at step 1351660 UPDECI: Nonbond update at step 1351680 DYNA> 1351700 2703.40000 -3780.18092 2005.51404 -5785.69496 293.93347 DYNA PROP> 21.61484 -3762.45336 2066.06775 17.72756 1296.98946 DYNA INTERN> 670.31803 948.55036 0.00000 382.96075 288.93974 DYNA EXTERN> -1814.70819 -3710.31945 0.00000 -2551.43621 0.00000 DYNA PRESS> 0.00000 -864.65964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351700 UPDECI: Nonbond update at step 1351720 UPDECI: Nonbond update at step 1351740 UPDECI: Nonbond update at step 1351760 UPDECI: Nonbond update at step 1351780 DYNA> 1351800 2703.60000 -3781.47465 2024.81635 -5806.29100 296.76247 DYNA PROP> 21.15538 -3761.73869 2083.51346 19.73596 2547.06675 DYNA INTERN> 669.53622 944.27046 0.00000 375.87994 290.20104 DYNA EXTERN> -1853.44167 -3680.67348 0.00000 -2552.06350 0.00000 DYNA PRESS> 0.00000 -1698.04450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1351800 2703.60000 -3781.47465 2024.81635 -5806.29100 296.76247 DYNA PROP> 21.15538 -3760.31702 2083.51346 21.15763 2547.06675 DYNA INTERN> 669.53622 944.27046 0.00000 375.87994 290.20104 DYNA EXTERN> -1853.44167 -3680.67348 0.00000 -2552.06350 0.00000 DYNA PRESS> 0.00000 -1698.04450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351800 UPDECI: Nonbond update at step 1351820 UPDECI: Nonbond update at step 1351840 UPDECI: Nonbond update at step 1351860 UPDECI: Nonbond update at step 1351880 DYNA> 1351900 2703.80000 -3780.64757 2027.58701 -5808.23457 297.16854 DYNA PROP> 21.33220 -3760.59644 2086.32782 20.05113 2707.95982 DYNA INTERN> 674.72962 944.00786 0.00000 373.46649 295.62482 DYNA EXTERN> -1825.73028 -3738.46061 0.00000 -2531.87247 0.00000 DYNA PRESS> 0.00000 -1805.30655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1351900 UPDECI: Nonbond update at step 1351920 UPDECI: Nonbond update at step 1351940 UPDECI: Nonbond update at step 1351960 UPDECI: Nonbond update at step 1351980 DYNA> 1352000 2704.00000 -3779.69208 2017.93383 -5797.62591 295.75375 DYNA PROP> 21.24847 -3760.55105 2077.34621 19.14103 2610.25644 DYNA INTERN> 654.26394 961.77922 0.00000 383.79598 310.08384 DYNA EXTERN> -1852.92685 -3713.35958 0.00000 -2541.26246 0.00000 DYNA PRESS> 0.00000 -1740.17096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2704.00000 -3780.85160 2041.37362 -5822.22523 299.18915 AVER PROP> 21.27519 -3761.29540 2100.04404 19.55620 2156.20431 AVER INTERN> 671.95348 939.39209 0.00000 372.50958 299.07668 AVER EXTERN> -1851.09051 -3714.62355 0.00000 -2539.44299 0.00000 AVER PRESS> 0.00000 -1437.46954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2704.00000 1.28919 23.56760 24.16097 3.45413 FLUC PROP> 0.21138 0.77918 22.89138 1.15612 762.39795 FLUC INTERN> 17.64636 20.12393 0.00000 10.50423 12.35758 FLUC EXTERN> 20.51104 16.72941 0.00000 12.84349 0.00000 FLUC PRESS> 0.00000 508.26530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.65305447E-04 -5.65305447E-04 E AT STEP 0 : -3761.0125 -3761.0125 CORR. COEFFICIENT : -0.20943632 -0.20943632 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1352000 2704.00000 -3779.69208 2017.93383 -5797.62591 295.75375 DYNA PROP> 21.24847 -3763.41336 2077.34621 16.27872 2610.25644 DYNA INTERN> 654.26394 961.77922 0.00000 383.79598 310.08384 DYNA EXTERN> -1852.92685 -3713.35958 0.00000 -2541.26246 0.00000 DYNA PRESS> 0.00000 -1740.17096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352000 UPDECI: Nonbond update at step 1352020 UPDECI: Nonbond update at step 1352040 UPDECI: Nonbond update at step 1352060 UPDECI: Nonbond update at step 1352080 DYNA> 1352100 2704.20000 -3781.84103 2065.50793 -5847.34896 302.72634 DYNA PROP> 21.35595 -3761.51459 2124.17885 20.32644 2522.98029 DYNA INTERN> 673.91199 952.06229 0.00000 364.93432 316.07528 DYNA EXTERN> -1882.53011 -3732.68270 0.00000 -2539.12003 0.00000 DYNA PRESS> 0.00000 -1681.98686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352100 UPDECI: Nonbond update at step 1352120 UPDECI: Nonbond update at step 1352140 UPDECI: Nonbond update at step 1352160 UPDECI: Nonbond update at step 1352180 DYNA> 1352200 2704.40000 -3779.84850 2029.78041 -5809.62891 297.49001 DYNA PROP> 21.51671 -3761.32105 2089.45455 18.52744 1935.41025 DYNA INTERN> 689.04508 963.36567 0.00000 375.30756 291.36132 DYNA EXTERN> -1870.50901 -3715.67329 0.00000 -2542.52623 0.00000 DYNA PRESS> 0.00000 -1290.27350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1352200 2704.40000 -3779.84850 2029.78041 -5809.62891 297.49001 DYNA PROP> 21.51671 -3758.93863 2089.45455 20.90986 1935.41025 DYNA INTERN> 689.04508 963.36567 0.00000 375.30756 291.36132 DYNA EXTERN> -1870.50901 -3715.67329 0.00000 -2542.52623 0.00000 DYNA PRESS> 0.00000 -1290.27350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352200 UPDECI: Nonbond update at step 1352220 UPDECI: Nonbond update at step 1352240 UPDECI: Nonbond update at step 1352260 UPDECI: Nonbond update at step 1352280 DYNA> 1352300 2704.60000 -3778.27711 1991.95458 -5770.23168 291.94616 DYNA PROP> 21.63407 -3760.99602 2052.73920 17.28108 2534.15314 DYNA INTERN> 709.37743 973.86812 0.00000 370.76178 307.89591 DYNA EXTERN> -1871.45827 -3721.40313 0.00000 -2539.27352 0.00000 DYNA PRESS> 0.00000 -1689.43543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352300 UPDECI: Nonbond update at step 1352320 UPDECI: Nonbond update at step 1352340 UPDECI: Nonbond update at step 1352360 UPDECI: Nonbond update at step 1352380 DYNA> 1352400 2704.80000 -3781.50570 2058.01661 -5839.52231 301.62839 DYNA PROP> 21.10762 -3761.65158 2116.33258 19.85413 839.48179 DYNA INTERN> 642.04732 949.52657 0.00000 367.31739 290.04403 DYNA EXTERN> -1833.70567 -3704.09793 0.00000 -2550.65402 0.00000 DYNA PRESS> 0.00000 -559.65453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1352400 2704.80000 -3781.50570 2058.01661 -5839.52231 301.62839 DYNA PROP> 21.10762 -3762.03963 2116.33258 19.46607 839.48179 DYNA INTERN> 642.04732 949.52657 0.00000 367.31739 290.04403 DYNA EXTERN> -1833.70567 -3704.09793 0.00000 -2550.65402 0.00000 DYNA PRESS> 0.00000 -559.65453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352400 UPDECI: Nonbond update at step 1352420 UPDECI: Nonbond update at step 1352440 UPDECI: Nonbond update at step 1352460 UPDECI: Nonbond update at step 1352480 DYNA> 1352500 2705.00000 -3781.62667 2053.10153 -5834.72819 300.90802 DYNA PROP> 21.08903 -3761.90563 2111.03659 19.72104 1533.65750 DYNA INTERN> 672.00932 904.79073 0.00000 378.05193 305.89527 DYNA EXTERN> -1840.76545 -3696.77115 0.00000 -2557.93884 0.00000 DYNA PRESS> 0.00000 -1022.43833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352500 UPDECI: Nonbond update at step 1352520 UPDECI: Nonbond update at step 1352540 UPDECI: Nonbond update at step 1352560 UPDECI: Nonbond update at step 1352580 DYNA> 1352600 2705.20000 -3779.91623 2010.08920 -5790.00544 294.60402 DYNA PROP> 21.27349 -3761.49319 2069.40819 18.42304 2206.75731 DYNA INTERN> 657.37543 947.71743 0.00000 356.94645 301.16629 DYNA EXTERN> -1783.20263 -3721.03986 0.00000 -2548.96856 0.00000 DYNA PRESS> 0.00000 -1471.17154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1352600 2705.20000 -3779.91623 2010.08920 -5790.00544 294.60402 DYNA PROP> 21.27349 -3756.38638 2069.40819 23.52985 2206.75731 DYNA INTERN> 657.37543 947.71743 0.00000 356.94645 301.16629 DYNA EXTERN> -1783.20263 -3721.03986 0.00000 -2548.96856 0.00000 DYNA PRESS> 0.00000 -1471.17154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352600 UPDECI: Nonbond update at step 1352620 UPDECI: Nonbond update at step 1352640 UPDECI: Nonbond update at step 1352660 UPDECI: Nonbond update at step 1352680 DYNA> 1352700 2705.40000 -3781.45558 2068.13119 -5849.58676 303.11081 DYNA PROP> 21.00038 -3761.03334 2125.02466 20.42224 2094.51782 DYNA INTERN> 648.52553 957.76827 0.00000 367.79398 292.83011 DYNA EXTERN> -1860.88192 -3698.88205 0.00000 -2556.74068 0.00000 DYNA PRESS> 0.00000 -1396.34521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352700 UPDECI: Nonbond update at step 1352720 UPDECI: Nonbond update at step 1352740 UPDECI: Nonbond update at step 1352760 UPDECI: Nonbond update at step 1352780 DYNA> 1352800 2705.60000 -3778.73531 2037.27341 -5816.00872 298.58821 DYNA PROP> 21.39876 -3760.40730 2096.03458 18.32800 2469.23968 DYNA INTERN> 672.88458 951.37077 0.00000 356.14031 300.29123 DYNA EXTERN> -1839.27514 -3711.79378 0.00000 -2545.62669 0.00000 DYNA PRESS> 0.00000 -1646.15979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1352800 2705.60000 -3778.73531 2037.27341 -5816.00872 298.58821 DYNA PROP> 21.39876 -3755.10741 2096.03458 23.62789 2469.23968 DYNA INTERN> 672.88458 951.37077 0.00000 356.14031 300.29123 DYNA EXTERN> -1839.27514 -3711.79378 0.00000 -2545.62669 0.00000 DYNA PRESS> 0.00000 -1646.15979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352800 UPDECI: Nonbond update at step 1352820 UPDECI: Nonbond update at step 1352840 UPDECI: Nonbond update at step 1352860 UPDECI: Nonbond update at step 1352880 DYNA> 1352900 2705.80000 -3778.56824 2032.93895 -5811.50719 297.95294 DYNA PROP> 21.32589 -3758.99112 2091.26111 19.57712 1859.87917 DYNA INTERN> 694.31836 961.45057 0.00000 379.78218 285.61894 DYNA EXTERN> -1877.21965 -3730.92155 0.00000 -2524.53604 0.00000 DYNA PRESS> 0.00000 -1239.91945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1352900 UPDECI: Nonbond update at step 1352920 UPDECI: Nonbond update at step 1352940 UPDECI: Nonbond update at step 1352960 UPDECI: Nonbond update at step 1352980 DYNA> 1353000 2706.00000 -3777.35294 2026.15925 -5803.51219 296.95929 DYNA PROP> 21.40598 -3758.57580 2085.27499 18.77714 1715.22699 DYNA INTERN> 668.76124 925.60967 0.00000 358.95277 321.20964 DYNA EXTERN> -1831.60170 -3722.68794 0.00000 -2523.75586 0.00000 DYNA PRESS> 0.00000 -1143.48466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2706.00000 -3780.31365 2043.96540 -5824.27905 299.56900 AVER PROP> 21.24677 -3760.83013 2102.41440 19.48352 2063.38879 AVER INTERN> 666.79788 935.94021 0.00000 372.35707 303.39053 AVER EXTERN> -1843.39645 -3717.10422 0.00000 -2542.26407 0.00000 AVER PRESS> 0.00000 -1375.59253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2706.00000 1.43376 25.90920 26.56612 3.79732 FLUC PROP> 0.20779 0.99770 25.34068 1.12066 700.96192 FLUC INTERN> 17.95697 21.20389 0.00000 11.66495 12.61837 FLUC EXTERN> 19.66652 17.86591 0.00000 12.73898 0.00000 FLUC PRESS> 0.00000 467.30795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.23386817E-03 2.23386817E-03 E AT STEP 0 : -3761.9482 -3761.9482 CORR. COEFFICIENT : 0.64635062 0.64635062 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1353000 2706.00000 -3777.35294 2026.15925 -5803.51219 296.95929 DYNA PROP> 21.40598 -3757.58550 2085.27499 19.76744 1715.22699 DYNA INTERN> 668.76124 925.60967 0.00000 358.95277 321.20964 DYNA EXTERN> -1831.60170 -3722.68794 0.00000 -2523.75586 0.00000 DYNA PRESS> 0.00000 -1143.48466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353000 UPDECI: Nonbond update at step 1353020 UPDECI: Nonbond update at step 1353040 UPDECI: Nonbond update at step 1353060 UPDECI: Nonbond update at step 1353080 DYNA> 1353100 2706.20000 -3778.77316 2024.91442 -5803.68758 296.77684 DYNA PROP> 21.37481 -3758.79417 2083.35449 19.97900 2100.22499 DYNA INTERN> 684.57204 917.94920 0.00000 376.17317 323.71176 DYNA EXTERN> -1860.27164 -3707.98266 0.00000 -2537.83945 0.00000 DYNA PRESS> 0.00000 -1400.14999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353100 UPDECI: Nonbond update at step 1353120 UPDECI: Nonbond update at step 1353140 UPDECI: Nonbond update at step 1353160 UPDECI: Nonbond update at step 1353180 DYNA> 1353200 2706.40000 -3778.26453 2018.22438 -5796.48891 295.79633 DYNA PROP> 21.44722 -3758.86189 2077.39871 19.40265 2424.83152 DYNA INTERN> 661.54147 957.84556 0.00000 375.26504 307.71926 DYNA EXTERN> -1830.99960 -3727.78801 0.00000 -2540.07262 0.00000 DYNA PRESS> 0.00000 -1616.55434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1353200 2706.40000 -3778.26453 2018.22438 -5796.48891 295.79633 DYNA PROP> 21.44722 -3757.06371 2077.39871 21.20082 2424.83152 DYNA INTERN> 661.54147 957.84556 0.00000 375.26504 307.71926 DYNA EXTERN> -1830.99960 -3727.78801 0.00000 -2540.07262 0.00000 DYNA PRESS> 0.00000 -1616.55434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353200 UPDECI: Nonbond update at step 1353220 UPDECI: Nonbond update at step 1353240 UPDECI: Nonbond update at step 1353260 UPDECI: Nonbond update at step 1353280 DYNA> 1353300 2706.60000 -3779.09313 2040.92352 -5820.01665 299.12318 DYNA PROP> 21.32367 -3759.63645 2099.86505 19.45668 2097.07204 DYNA INTERN> 650.80755 968.76518 0.00000 382.40436 300.55803 DYNA EXTERN> -1855.30318 -3726.59503 0.00000 -2540.65356 0.00000 DYNA PRESS> 0.00000 -1398.04802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353300 UPDECI: Nonbond update at step 1353320 UPDECI: Nonbond update at step 1353340 UPDECI: Nonbond update at step 1353360 UPDECI: Nonbond update at step 1353380 DYNA> 1353400 2706.80000 -3778.20958 2008.08288 -5786.29246 294.30997 DYNA PROP> 21.19862 -3759.81020 2067.34185 18.39937 2950.45663 DYNA INTERN> 664.37997 956.07371 0.00000 383.88031 309.25064 DYNA EXTERN> -1843.01482 -3709.44909 0.00000 -2547.41318 0.00000 DYNA PRESS> 0.00000 -1966.97109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1353400 2706.80000 -3778.20958 2008.08288 -5786.29246 294.30997 DYNA PROP> 21.19862 -3760.62092 2067.34185 17.58865 2950.45663 DYNA INTERN> 664.37997 956.07371 0.00000 383.88031 309.25064 DYNA EXTERN> -1843.01482 -3709.44909 0.00000 -2547.41318 0.00000 DYNA PRESS> 0.00000 -1966.97109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353400 UPDECI: Nonbond update at step 1353420 UPDECI: Nonbond update at step 1353440 UPDECI: Nonbond update at step 1353460 UPDECI: Nonbond update at step 1353480 DYNA> 1353500 2707.00000 -3778.92993 2031.28301 -5810.21294 297.71024 DYNA PROP> 21.33430 -3759.84412 2090.07346 19.08581 3457.09882 DYNA INTERN> 673.60068 960.45206 0.00000 389.85154 304.86724 DYNA EXTERN> -1853.94093 -3738.85696 0.00000 -2546.18655 0.00000 DYNA PRESS> 0.00000 -2304.73254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353500 UPDECI: Nonbond update at step 1353520 UPDECI: Nonbond update at step 1353540 UPDECI: Nonbond update at step 1353560 UPDECI: Nonbond update at step 1353580 DYNA> 1353600 2707.20000 -3776.04264 1994.48533 -5770.52797 292.31707 DYNA PROP> 21.74769 -3759.90501 2055.63391 16.13763 2263.45424 DYNA INTERN> 693.44404 950.39515 0.00000 379.37513 300.56788 DYNA EXTERN> -1832.95999 -3706.99511 0.00000 -2554.35506 0.00000 DYNA PRESS> 0.00000 -1508.96949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1353600 2707.20000 -3776.04264 1994.48533 -5770.52797 292.31707 DYNA PROP> 21.74769 -3760.35547 2055.63391 15.68717 2263.45424 DYNA INTERN> 693.44404 950.39515 0.00000 379.37513 300.56788 DYNA EXTERN> -1832.95999 -3706.99511 0.00000 -2554.35506 0.00000 DYNA PRESS> 0.00000 -1508.96949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353600 UPDECI: Nonbond update at step 1353620 UPDECI: Nonbond update at step 1353640 UPDECI: Nonbond update at step 1353660 UPDECI: Nonbond update at step 1353680 DYNA> 1353700 2707.40000 -3777.90257 2011.34527 -5789.24785 294.78811 DYNA PROP> 21.27977 -3759.55106 2070.14983 18.35151 1525.34110 DYNA INTERN> 681.45415 931.29312 0.00000 375.15223 304.47375 DYNA EXTERN> -1815.28619 -3722.72167 0.00000 -2543.61324 0.00000 DYNA PRESS> 0.00000 -1016.89406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353700 UPDECI: Nonbond update at step 1353720 UPDECI: Nonbond update at step 1353740 UPDECI: Nonbond update at step 1353760 UPDECI: Nonbond update at step 1353780 DYNA> 1353800 2707.60000 -3780.27897 2014.13504 -5794.41402 295.19699 DYNA PROP> 20.97557 -3760.29041 2071.58779 19.98857 1793.79804 DYNA INTERN> 647.81596 942.88112 0.00000 368.12923 327.49421 DYNA EXTERN> -1803.31342 -3719.27327 0.00000 -2558.14786 0.00000 DYNA PRESS> 0.00000 -1195.86536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1353800 2707.60000 -3780.27897 2014.13504 -5794.41402 295.19699 DYNA PROP> 20.97557 -3764.32639 2071.58779 15.95259 1793.79804 DYNA INTERN> 647.81596 942.88112 0.00000 368.12923 327.49421 DYNA EXTERN> -1803.31342 -3719.27327 0.00000 -2558.14786 0.00000 DYNA PRESS> 0.00000 -1195.86536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353800 UPDECI: Nonbond update at step 1353820 UPDECI: Nonbond update at step 1353840 UPDECI: Nonbond update at step 1353860 UPDECI: Nonbond update at step 1353880 DYNA> 1353900 2707.80000 -3779.68688 2032.59751 -5812.28439 297.90290 DYNA PROP> 21.04127 -3760.00962 2090.63557 19.67727 2696.19068 DYNA INTERN> 657.31723 952.35972 0.00000 374.35632 308.41854 DYNA EXTERN> -1828.11042 -3729.64188 0.00000 -2546.98391 0.00000 DYNA PRESS> 0.00000 -1797.46045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1353900 UPDECI: Nonbond update at step 1353920 UPDECI: Nonbond update at step 1353940 UPDECI: Nonbond update at step 1353960 UPDECI: Nonbond update at step 1353980 DYNA> 1354000 2708.00000 -3778.34698 2033.00834 -5811.35533 297.96311 DYNA PROP> 21.41258 -3760.22345 2092.35645 18.12354 2440.99912 DYNA INTERN> 661.60860 946.95241 0.00000 382.61149 296.57880 DYNA EXTERN> -1858.60628 -3693.92209 0.00000 -2546.57825 0.00000 DYNA PRESS> 0.00000 -1627.33275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2708.00000 -3779.05991 2038.01323 -5817.07313 298.69664 AVER PROP> 21.27313 -3759.60949 2096.36175 19.45042 2140.44078 AVER INTERN> 666.65819 938.71826 0.00000 375.41462 305.77265 AVER EXTERN> -1840.57793 -3716.31384 0.00000 -2546.74510 0.00000 AVER PRESS> 0.00000 -1426.96052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2708.00000 1.21446 24.85728 25.59880 3.64315 FLUC PROP> 0.23052 0.58126 24.16577 1.22020 928.94055 FLUC INTERN> 17.86023 20.46568 0.00000 10.29247 12.45861 FLUC EXTERN> 21.34356 18.38456 0.00000 7.81848 0.00000 FLUC PRESS> 0.00000 619.29370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.57550737E-03 -1.57550737E-03 E AT STEP 0 : -3758.8209 -3758.8209 CORR. COEFFICIENT : -0.78245530 -0.78245530 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1354000 2708.00000 -3778.34698 2033.00834 -5811.35533 297.96311 DYNA PROP> 21.41258 -3756.53252 2092.35645 21.81447 2440.99912 DYNA INTERN> 661.60860 946.95241 0.00000 382.61149 296.57880 DYNA EXTERN> -1858.60628 -3693.92209 0.00000 -2546.57825 0.00000 DYNA PRESS> 0.00000 -1627.33275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354000 UPDECI: Nonbond update at step 1354020 UPDECI: Nonbond update at step 1354040 UPDECI: Nonbond update at step 1354060 UPDECI: Nonbond update at step 1354080 DYNA> 1354100 2708.20000 -3781.97542 2091.30264 -5873.27805 306.50688 DYNA PROP> 20.68050 -3759.74490 2147.20874 22.23052 1122.12448 DYNA INTERN> 612.59886 958.86513 0.00000 373.30747 303.08746 DYNA EXTERN> -1852.68544 -3715.39059 0.00000 -2553.06094 0.00000 DYNA PRESS> 0.00000 -748.08299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354100 UPDECI: Nonbond update at step 1354120 UPDECI: Nonbond update at step 1354140 UPDECI: Nonbond update at step 1354160 UPDECI: Nonbond update at step 1354180 DYNA> 1354200 2708.40000 -3777.32312 2021.33903 -5798.66215 296.25282 DYNA PROP> 21.62407 -3759.64476 2081.72446 17.67835 3515.53411 DYNA INTERN> 715.63918 932.16749 0.00000 397.16510 278.05782 DYNA EXTERN> -1870.07300 -3708.49652 0.00000 -2543.12221 0.00000 DYNA PRESS> 0.00000 -2343.68941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1354200 2708.40000 -3777.32312 2021.33903 -5798.66215 296.25282 DYNA PROP> 21.62407 -3760.95046 2081.72446 16.37265 3515.53411 DYNA INTERN> 715.63918 932.16749 0.00000 397.16510 278.05782 DYNA EXTERN> -1870.07300 -3708.49652 0.00000 -2543.12221 0.00000 DYNA PRESS> 0.00000 -2343.68941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354200 UPDECI: Nonbond update at step 1354220 UPDECI: Nonbond update at step 1354240 UPDECI: Nonbond update at step 1354260 UPDECI: Nonbond update at step 1354280 DYNA> 1354300 2708.60000 -3779.18617 2025.81064 -5804.99681 296.90819 DYNA PROP> 21.18566 -3759.35620 2084.05006 19.82996 983.47877 DYNA INTERN> 663.89832 946.19644 0.00000 369.85588 318.34481 DYNA EXTERN> -1862.88048 -3702.62462 0.00000 -2537.78717 0.00000 DYNA PRESS> 0.00000 -655.65251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354300 UPDECI: Nonbond update at step 1354320 UPDECI: Nonbond update at step 1354340 UPDECI: Nonbond update at step 1354360 UPDECI: Nonbond update at step 1354380 DYNA> 1354400 2708.80000 -3780.05213 2056.48641 -5836.53855 301.40412 DYNA PROP> 20.90847 -3758.85979 2113.50293 21.19235 -262.19371 DYNA INTERN> 617.53075 961.25963 0.00000 385.05957 288.58547 DYNA EXTERN> -1843.06490 -3716.53338 0.00000 -2529.37569 0.00000 DYNA PRESS> 0.00000 174.79580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1354400 2708.80000 -3780.05213 2056.48641 -5836.53855 301.40412 DYNA PROP> 20.90847 -3763.68328 2113.50293 16.36885 -262.19371 DYNA INTERN> 617.53075 961.25963 0.00000 385.05957 288.58547 DYNA EXTERN> -1843.06490 -3716.53338 0.00000 -2529.37569 0.00000 DYNA PRESS> 0.00000 174.79580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354400 UPDECI: Nonbond update at step 1354420 UPDECI: Nonbond update at step 1354440 UPDECI: Nonbond update at step 1354460 UPDECI: Nonbond update at step 1354480 DYNA> 1354500 2709.00000 -3780.00230 2033.20020 -5813.20250 297.99123 DYNA PROP> 21.09710 -3759.41822 2091.37588 20.58408 2174.05149 DYNA INTERN> 678.95363 933.57204 0.00000 386.27386 299.16760 DYNA EXTERN> -1864.12198 -3699.28961 0.00000 -2547.75805 0.00000 DYNA PRESS> 0.00000 -1449.36766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354500 UPDECI: Nonbond update at step 1354520 UPDECI: Nonbond update at step 1354540 UPDECI: Nonbond update at step 1354560 UPDECI: Nonbond update at step 1354580 DYNA> 1354600 2709.20000 -3779.67206 2035.05992 -5814.73198 298.26379 DYNA PROP> 21.62693 -3760.35211 2094.61493 19.31995 4165.55203 DYNA INTERN> 715.05744 920.71622 0.00000 368.10750 287.51344 DYNA EXTERN> -1868.58271 -3680.41300 0.00000 -2557.13086 0.00000 DYNA PRESS> 0.00000 -2777.03469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1354600 2709.20000 -3779.67206 2035.05992 -5814.73198 298.26379 DYNA PROP> 21.62693 -3760.73977 2094.61493 18.93229 4165.55203 DYNA INTERN> 715.05744 920.71622 0.00000 368.10750 287.51344 DYNA EXTERN> -1868.58271 -3680.41300 0.00000 -2557.13086 0.00000 DYNA PRESS> 0.00000 -2777.03469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354600 UPDECI: Nonbond update at step 1354620 UPDECI: Nonbond update at step 1354640 UPDECI: Nonbond update at step 1354660 UPDECI: Nonbond update at step 1354680 DYNA> 1354700 2709.40000 -3779.19694 2069.10292 -5848.29986 303.25323 DYNA PROP> 21.34962 -3758.97378 2127.31309 20.22316 2121.39407 DYNA INTERN> 672.93143 937.07239 0.00000 348.41556 310.26821 DYNA EXTERN> -1886.06136 -3687.53070 0.00000 -2543.39539 0.00000 DYNA PRESS> 0.00000 -1414.26271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354700 UPDECI: Nonbond update at step 1354720 UPDECI: Nonbond update at step 1354740 UPDECI: Nonbond update at step 1354760 UPDECI: Nonbond update at step 1354780 DYNA> 1354800 2709.60000 -3777.03675 2028.05169 -5805.08844 297.23665 DYNA PROP> 21.69093 -3758.07542 2088.13692 18.96133 1744.20549 DYNA INTERN> 680.81624 939.64559 0.00000 371.01091 325.28870 DYNA EXTERN> -1854.27205 -3739.31709 0.00000 -2528.26075 0.00000 DYNA PRESS> 0.00000 -1162.80366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1354800 2709.60000 -3777.03675 2028.05169 -5805.08844 297.23665 DYNA PROP> 21.69093 -3758.54836 2088.13692 18.48840 1744.20549 DYNA INTERN> 680.81624 939.64559 0.00000 371.01091 325.28870 DYNA EXTERN> -1854.27205 -3739.31709 0.00000 -2528.26075 0.00000 DYNA PRESS> 0.00000 -1162.80366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354800 UPDECI: Nonbond update at step 1354820 UPDECI: Nonbond update at step 1354840 UPDECI: Nonbond update at step 1354860 UPDECI: Nonbond update at step 1354880 DYNA> 1354900 2709.80000 -3775.49636 2024.95928 -5800.45564 296.78342 DYNA PROP> 21.81140 -3757.48770 2085.81444 18.00865 2804.22448 DYNA INTERN> 720.07337 905.87608 0.00000 355.27766 308.70464 DYNA EXTERN> -1848.10507 -3692.96599 0.00000 -2549.31633 0.00000 DYNA PRESS> 0.00000 -1869.48299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1354900 UPDECI: Nonbond update at step 1354920 UPDECI: Nonbond update at step 1354940 UPDECI: Nonbond update at step 1354960 UPDECI: Nonbond update at step 1354980 DYNA> 1355000 2710.00000 -3776.55709 2047.42355 -5823.98064 300.07584 DYNA PROP> 21.36922 -3757.43083 2107.03442 19.12626 1949.59285 DYNA INTERN> 665.39106 949.48448 0.00000 360.82196 301.50111 DYNA EXTERN> -1832.14297 -3718.48576 0.00000 -2550.55052 0.00000 DYNA PRESS> 0.00000 -1299.72857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2710.00000 -3778.66764 2039.80362 -5818.47126 298.95904 AVER PROP> 21.38544 -3759.04580 2098.67618 19.62184 2095.72091 AVER INTERN> 674.86295 938.41312 0.00000 374.53279 302.94362 AVER EXTERN> -1856.47897 -3709.10770 0.00000 -2543.63707 0.00000 AVER PRESS> 0.00000 -1397.14728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2710.00000 1.39390 24.08849 24.76002 3.53047 FLUC PROP> 0.22815 0.97038 23.42678 1.16393 821.61763 FLUC INTERN> 19.42565 19.70558 0.00000 14.99905 13.18076 FLUC EXTERN> 17.51279 18.83613 0.00000 8.90865 0.00000 FLUC PRESS> 0.00000 547.74509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.57129380E-03 2.57129380E-03 E AT STEP 0 : -3760.3327 -3760.3327 CORR. COEFFICIENT : 0.76492886 0.76492886 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1355000 2710.00000 -3776.55709 2047.42355 -5823.98064 300.07584 DYNA PROP> 21.36922 -3759.64605 2107.03442 16.91104 1949.59285 DYNA INTERN> 665.39106 949.48448 0.00000 360.82196 301.50111 DYNA EXTERN> -1832.14297 -3718.48576 0.00000 -2550.55052 0.00000 DYNA PRESS> 0.00000 -1299.72857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355000 UPDECI: Nonbond update at step 1355020 UPDECI: Nonbond update at step 1355040 UPDECI: Nonbond update at step 1355060 UPDECI: Nonbond update at step 1355080 DYNA> 1355100 2710.20000 -3778.19272 2068.21618 -5846.40890 303.12326 DYNA PROP> 21.33132 -3756.86080 2126.51821 21.33191 1000.61685 DYNA INTERN> 658.74233 935.11958 0.00000 364.84425 292.68431 DYNA EXTERN> -1831.34769 -3718.12284 0.00000 -2548.32884 0.00000 DYNA PRESS> 0.00000 -667.07790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355100 UPDECI: Nonbond update at step 1355120 UPDECI: Nonbond update at step 1355140 UPDECI: Nonbond update at step 1355160 UPDECI: Nonbond update at step 1355180 DYNA> 1355200 2710.40000 -3775.73832 2019.52074 -5795.25906 295.98633 DYNA PROP> 21.47677 -3756.97667 2080.04662 18.76165 3294.73303 DYNA INTERN> 689.13014 982.61213 0.00000 368.68961 305.67878 DYNA EXTERN> -1874.24159 -3721.52405 0.00000 -2545.60408 0.00000 DYNA PRESS> 0.00000 -2196.48869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1355200 2710.40000 -3775.73832 2019.52074 -5795.25906 295.98633 DYNA PROP> 21.47677 -3748.75404 2080.04662 26.98428 3294.73303 DYNA INTERN> 689.13014 982.61213 0.00000 368.68961 305.67878 DYNA EXTERN> -1874.24159 -3721.52405 0.00000 -2545.60408 0.00000 DYNA PRESS> 0.00000 -2196.48869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355200 UPDECI: Nonbond update at step 1355220 UPDECI: Nonbond update at step 1355240 UPDECI: Nonbond update at step 1355260 UPDECI: Nonbond update at step 1355280 DYNA> 1355300 2710.60000 -3775.92611 2059.17657 -5835.10268 301.79839 DYNA PROP> 21.59412 -3756.82279 2119.19246 19.10332 3002.90123 DYNA INTERN> 681.12609 928.71378 0.00000 358.22487 316.21809 DYNA EXTERN> -1870.28397 -3708.96293 0.00000 -2540.13860 0.00000 DYNA PRESS> 0.00000 -2001.93415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355300 UPDECI: Nonbond update at step 1355320 UPDECI: Nonbond update at step 1355340 UPDECI: Nonbond update at step 1355360 UPDECI: Nonbond update at step 1355380 DYNA> 1355400 2710.80000 -3774.84146 2066.38863 -5841.23009 302.85541 DYNA PROP> 21.55557 -3756.89058 2126.70719 17.95088 1699.78693 DYNA INTERN> 668.19573 949.37477 0.00000 375.90449 284.70935 DYNA EXTERN> -1847.40192 -3722.50397 0.00000 -2549.50854 0.00000 DYNA PRESS> 0.00000 -1133.19128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1355400 2710.80000 -3774.84146 2066.38863 -5841.23009 302.85541 DYNA PROP> 21.55557 -3752.81889 2126.70719 22.02258 1699.78693 DYNA INTERN> 668.19573 949.37477 0.00000 375.90449 284.70935 DYNA EXTERN> -1847.40192 -3722.50397 0.00000 -2549.50854 0.00000 DYNA PRESS> 0.00000 -1133.19128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355400 UPDECI: Nonbond update at step 1355420 UPDECI: Nonbond update at step 1355440 UPDECI: Nonbond update at step 1355460 UPDECI: Nonbond update at step 1355480 DYNA> 1355500 2711.00000 -3776.81762 2065.31183 -5842.12945 302.69759 DYNA PROP> 21.39745 -3757.51388 2124.55257 19.30374 1731.52016 DYNA INTERN> 680.13700 929.80695 0.00000 359.64151 301.29231 DYNA EXTERN> -1859.71925 -3694.83679 0.00000 -2558.45118 0.00000 DYNA PRESS> 0.00000 -1154.34677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355500 UPDECI: Nonbond update at step 1355520 UPDECI: Nonbond update at step 1355540 UPDECI: Nonbond update at step 1355560 UPDECI: Nonbond update at step 1355580 DYNA> 1355600 2711.20000 -3776.68078 2053.92822 -5830.60899 301.02918 DYNA PROP> 21.33215 -3757.07789 2113.02631 19.60289 2768.27498 DYNA INTERN> 665.49998 955.32667 0.00000 375.42791 293.23636 DYNA EXTERN> -1865.84866 -3688.94091 0.00000 -2565.31035 0.00000 DYNA PRESS> 0.00000 -1845.51666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1355600 2711.20000 -3776.68078 2053.92822 -5830.60899 301.02918 DYNA PROP> 21.33215 -3755.92845 2113.02631 20.75233 2768.27498 DYNA INTERN> 665.49998 955.32667 0.00000 375.42791 293.23636 DYNA EXTERN> -1865.84866 -3688.94091 0.00000 -2565.31035 0.00000 DYNA PRESS> 0.00000 -1845.51666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355600 UPDECI: Nonbond update at step 1355620 UPDECI: Nonbond update at step 1355640 UPDECI: Nonbond update at step 1355660 UPDECI: Nonbond update at step 1355680 DYNA> 1355700 2711.40000 -3778.61352 2055.49282 -5834.10634 301.25849 DYNA PROP> 21.49037 -3757.30609 2113.74077 21.30743 2998.91309 DYNA INTERN> 681.94771 909.11727 0.00000 371.49990 308.75365 DYNA EXTERN> -1841.01046 -3695.41859 0.00000 -2568.99582 0.00000 DYNA PRESS> 0.00000 -1999.27540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355700 UPDECI: Nonbond update at step 1355720 UPDECI: Nonbond update at step 1355740 UPDECI: Nonbond update at step 1355760 UPDECI: Nonbond update at step 1355780 DYNA> 1355800 2711.60000 -3776.63242 2012.59142 -5789.22384 294.97075 DYNA PROP> 21.41950 -3757.64143 2072.40770 18.99099 2255.72200 DYNA INTERN> 662.17009 981.83688 0.00000 367.05500 304.67248 DYNA EXTERN> -1859.94110 -3687.17257 0.00000 -2557.84463 0.00000 DYNA PRESS> 0.00000 -1503.81466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1355800 2711.60000 -3776.63242 2012.59142 -5789.22384 294.97075 DYNA PROP> 21.41950 -3761.47661 2072.40770 15.15582 2255.72200 DYNA INTERN> 662.17009 981.83688 0.00000 367.05500 304.67248 DYNA EXTERN> -1859.94110 -3687.17257 0.00000 -2557.84463 0.00000 DYNA PRESS> 0.00000 -1503.81466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355800 UPDECI: Nonbond update at step 1355820 UPDECI: Nonbond update at step 1355840 UPDECI: Nonbond update at step 1355860 UPDECI: Nonbond update at step 1355880 DYNA> 1355900 2711.80000 -3775.57672 2021.87741 -5797.45413 296.33173 DYNA PROP> 21.76600 -3757.23544 2082.61690 18.34128 2565.63880 DYNA INTERN> 687.80380 947.55066 0.00000 357.87476 302.95073 DYNA EXTERN> -1845.43868 -3689.22763 0.00000 -2558.96777 0.00000 DYNA PRESS> 0.00000 -1710.42586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1355900 UPDECI: Nonbond update at step 1355920 UPDECI: Nonbond update at step 1355940 UPDECI: Nonbond update at step 1355960 UPDECI: Nonbond update at step 1355980 DYNA> 1356000 2712.00000 -3777.99704 2017.51847 -5795.51552 295.69287 DYNA PROP> 21.38971 -3758.08028 2076.65765 19.91676 2385.70151 DYNA INTERN> 663.19199 957.57756 0.00000 380.10294 302.44422 DYNA EXTERN> -1795.78454 -3733.33951 0.00000 -2569.70816 0.00000 DYNA PRESS> 0.00000 -1590.46767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2712.00000 -3776.97852 2043.78656 -5820.76508 299.54279 AVER PROP> 21.42526 -3757.21471 2103.07209 19.76382 2079.08185 AVER INTERN> 674.02851 940.96620 0.00000 368.71034 302.01620 AVER EXTERN> -1843.86715 -3709.41428 0.00000 -2553.20489 0.00000 AVER PRESS> 0.00000 -1386.05457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2712.00000 1.23532 24.60494 25.33838 3.60617 FLUC PROP> 0.23510 0.42624 23.87794 1.27635 808.31373 FLUC INTERN> 19.06374 20.33081 0.00000 12.83275 12.01907 FLUC EXTERN> 16.57529 16.75098 0.00000 9.66351 0.00000 FLUC PRESS> 0.00000 538.87582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.02621499E-04 -5.02621499E-04 E AT STEP 0 : -3756.9631 -3756.9631 CORR. COEFFICIENT : -0.34040353 -0.34040353 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1356000 2712.00000 -3777.99704 2017.51847 -5795.51552 295.69287 DYNA PROP> 21.38971 -3757.23857 2076.65765 20.75848 2385.70151 DYNA INTERN> 663.19199 957.57756 0.00000 380.10294 302.44422 DYNA EXTERN> -1795.78454 -3733.33951 0.00000 -2569.70816 0.00000 DYNA PRESS> 0.00000 -1590.46767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356000 UPDECI: Nonbond update at step 1356020 UPDECI: Nonbond update at step 1356040 UPDECI: Nonbond update at step 1356060 UPDECI: Nonbond update at step 1356080 DYNA> 1356100 2712.20000 -3776.99712 2041.00126 -5817.99838 299.13457 DYNA PROP> 21.39254 -3757.64601 2100.10065 19.35110 2494.03107 DYNA INTERN> 689.87962 919.96559 0.00000 364.96460 302.09260 DYNA EXTERN> -1804.24302 -3730.24415 0.00000 -2560.41362 0.00000 DYNA PRESS> 0.00000 -1662.68738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356100 UPDECI: Nonbond update at step 1356120 UPDECI: Nonbond update at step 1356140 UPDECI: Nonbond update at step 1356160 UPDECI: Nonbond update at step 1356180 DYNA> 1356200 2712.40000 -3777.75736 2021.28962 -5799.04698 296.24558 DYNA PROP> 21.26555 -3757.96251 2080.11588 19.79485 2842.90377 DYNA INTERN> 695.92352 952.17645 0.00000 371.58477 301.31649 DYNA EXTERN> -1832.67995 -3735.34270 0.00000 -2552.02554 0.00000 DYNA PRESS> 0.00000 -1895.26918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1356200 2712.40000 -3777.75736 2021.28962 -5799.04698 296.24558 DYNA PROP> 21.26555 -3761.30573 2080.11588 16.45163 2842.90377 DYNA INTERN> 695.92352 952.17645 0.00000 371.58477 301.31649 DYNA EXTERN> -1832.67995 -3735.34270 0.00000 -2552.02554 0.00000 DYNA PRESS> 0.00000 -1895.26918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356200 UPDECI: Nonbond update at step 1356220 UPDECI: Nonbond update at step 1356240 UPDECI: Nonbond update at step 1356260 UPDECI: Nonbond update at step 1356280 DYNA> 1356300 2712.60000 -3775.56901 2061.12498 -5836.69399 302.08396 DYNA PROP> 21.44399 -3757.04778 2120.92124 18.52123 2463.45369 DYNA INTERN> 664.74869 942.56030 0.00000 379.93185 294.42217 DYNA EXTERN> -1833.04489 -3748.56957 0.00000 -2536.74252 0.00000 DYNA PRESS> 0.00000 -1642.30246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356300 UPDECI: Nonbond update at step 1356320 UPDECI: Nonbond update at step 1356340 UPDECI: Nonbond update at step 1356360 UPDECI: Nonbond update at step 1356380 DYNA> 1356400 2712.80000 -3776.98520 2018.85014 -5795.83534 295.88805 DYNA PROP> 21.20962 -3756.62536 2076.98319 20.35984 852.34063 DYNA INTERN> 674.66099 960.62841 0.00000 370.64494 314.33663 DYNA EXTERN> -1846.42760 -3717.07513 0.00000 -2552.60357 0.00000 DYNA PRESS> 0.00000 -568.22709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1356400 2712.80000 -3776.98520 2018.85014 -5795.83534 295.88805 DYNA PROP> 21.20962 -3762.38643 2076.98319 14.59877 852.34063 DYNA INTERN> 674.66099 960.62841 0.00000 370.64494 314.33663 DYNA EXTERN> -1846.42760 -3717.07513 0.00000 -2552.60357 0.00000 DYNA PRESS> 0.00000 -568.22709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356400 UPDECI: Nonbond update at step 1356420 UPDECI: Nonbond update at step 1356440 UPDECI: Nonbond update at step 1356460 UPDECI: Nonbond update at step 1356480 DYNA> 1356500 2713.00000 -3773.66455 2005.00387 -5778.66842 293.85870 DYNA PROP> 21.78844 -3757.22934 2066.73488 16.43521 2300.74846 DYNA INTERN> 684.49954 997.81545 0.00000 370.31021 295.23146 DYNA EXTERN> -1844.84475 -3722.69462 0.00000 -2558.98572 0.00000 DYNA PRESS> 0.00000 -1533.83231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356500 UPDECI: Nonbond update at step 1356520 UPDECI: Nonbond update at step 1356540 UPDECI: Nonbond update at step 1356560 UPDECI: Nonbond update at step 1356580 DYNA> 1356600 2713.20000 -3775.65515 2023.23400 -5798.88915 296.53055 DYNA PROP> 21.24212 -3755.94123 2082.15082 19.71393 1162.21322 DYNA INTERN> 663.48788 951.07632 0.00000 408.06730 287.23503 DYNA EXTERN> -1824.63167 -3742.68755 0.00000 -2541.43646 0.00000 DYNA PRESS> 0.00000 -774.80881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1356600 2713.20000 -3775.65515 2023.23400 -5798.88915 296.53055 DYNA PROP> 21.24212 -3755.08996 2082.15082 20.56519 1162.21322 DYNA INTERN> 663.48788 951.07632 0.00000 408.06730 287.23503 DYNA EXTERN> -1824.63167 -3742.68755 0.00000 -2541.43646 0.00000 DYNA PRESS> 0.00000 -774.80881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356600 UPDECI: Nonbond update at step 1356620 UPDECI: Nonbond update at step 1356640 UPDECI: Nonbond update at step 1356660 UPDECI: Nonbond update at step 1356680 DYNA> 1356700 2713.40000 -3776.07841 2004.97824 -5781.05666 293.85494 DYNA PROP> 21.26696 -3756.14633 2063.66676 19.93208 3045.16737 DYNA INTERN> 690.27197 953.22655 0.00000 407.77556 294.12389 DYNA EXTERN> -1853.93006 -3735.50717 0.00000 -2537.01741 0.00000 DYNA PRESS> 0.00000 -2030.11158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356700 UPDECI: Nonbond update at step 1356720 UPDECI: Nonbond update at step 1356740 UPDECI: Nonbond update at step 1356760 UPDECI: Nonbond update at step 1356780 DYNA> 1356800 2713.60000 -3774.98435 2014.03300 -5789.01735 295.18203 DYNA PROP> 21.28014 -3755.60151 2072.87764 19.38284 2456.50616 DYNA INTERN> 675.87259 969.19248 0.00000 402.13682 294.67627 DYNA EXTERN> -1835.44727 -3757.96125 0.00000 -2537.48700 0.00000 DYNA PRESS> 0.00000 -1637.67078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1356800 2713.60000 -3774.98435 2014.03300 -5789.01735 295.18203 DYNA PROP> 21.28014 -3758.89161 2072.87764 16.09275 2456.50616 DYNA INTERN> 675.87259 969.19248 0.00000 402.13682 294.67627 DYNA EXTERN> -1835.44727 -3757.96125 0.00000 -2537.48700 0.00000 DYNA PRESS> 0.00000 -1637.67078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356800 UPDECI: Nonbond update at step 1356820 UPDECI: Nonbond update at step 1356840 UPDECI: Nonbond update at step 1356860 UPDECI: Nonbond update at step 1356880 DYNA> 1356900 2713.80000 -3775.75159 2078.84737 -5854.59897 304.68140 DYNA PROP> 21.14262 -3756.06162 2137.36443 19.68998 1712.71082 DYNA INTERN> 656.40333 951.36136 0.00000 392.41712 268.01358 DYNA EXTERN> -1836.20999 -3754.11598 0.00000 -2532.46838 0.00000 DYNA PRESS> 0.00000 -1141.80722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1356900 UPDECI: Nonbond update at step 1356920 UPDECI: Nonbond update at step 1356940 UPDECI: Nonbond update at step 1356960 UPDECI: Nonbond update at step 1356980 DYNA> 1357000 2714.00000 -3776.41102 2050.08372 -5826.49473 300.46572 DYNA PROP> 21.02080 -3755.41537 2107.20401 20.99564 3169.37296 DYNA INTERN> 648.68204 929.71623 0.00000 382.59644 311.58295 DYNA EXTERN> -1857.98257 -3687.32452 0.00000 -2553.76530 0.00000 DYNA PRESS> 0.00000 -2112.91531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2714.00000 -3776.27080 2044.71589 -5820.98669 299.67900 AVER PROP> 21.30097 -3756.67468 2103.50395 19.59612 2105.32189 AVER INTERN> 672.43235 942.58549 0.00000 383.21075 302.67088 AVER EXTERN> -1840.04497 -3734.66234 0.00000 -2547.17884 0.00000 AVER PRESS> 0.00000 -1403.54793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2714.00000 1.43323 26.76811 27.50410 3.92320 FLUC PROP> 0.23015 0.88224 26.12627 1.21185 767.77720 FLUC INTERN> 19.08956 20.57006 0.00000 12.53658 12.87808 FLUC EXTERN> 18.63926 25.82395 0.00000 13.03603 0.00000 FLUC PRESS> 0.00000 511.85147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.80919339E-03 2.80919339E-03 E AT STEP 0 : -3758.0807 -3758.0807 CORR. COEFFICIENT : 0.91918699 0.91918699 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1357000 2714.00000 -3776.41102 2050.08372 -5826.49473 300.46572 DYNA PROP> 21.02080 -3756.44654 2107.20401 19.96447 3169.37296 DYNA INTERN> 648.68204 929.71623 0.00000 382.59644 311.58295 DYNA EXTERN> -1857.98257 -3687.32452 0.00000 -2553.76530 0.00000 DYNA PRESS> 0.00000 -2112.91531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357000 UPDECI: Nonbond update at step 1357020 UPDECI: Nonbond update at step 1357040 UPDECI: Nonbond update at step 1357060 UPDECI: Nonbond update at step 1357080 DYNA> 1357100 2714.20000 -3774.06594 2005.33523 -5779.40117 293.90726 DYNA PROP> 21.57361 -3755.91068 2065.50358 18.15526 2279.92729 DYNA INTERN> 683.27806 962.20612 0.00000 365.36794 327.10186 DYNA EXTERN> -1841.29061 -3717.85425 0.00000 -2558.21028 0.00000 DYNA PRESS> 0.00000 -1519.95153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357100 UPDECI: Nonbond update at step 1357120 UPDECI: Nonbond update at step 1357140 UPDECI: Nonbond update at step 1357160 UPDECI: Nonbond update at step 1357180 DYNA> 1357200 2714.40000 -3775.51209 2038.51425 -5814.02633 298.77007 DYNA PROP> 21.47619 -3755.98094 2098.00409 19.53114 2931.62112 DYNA INTERN> 702.00309 925.97201 0.00000 382.05673 280.38991 DYNA EXTERN> -1849.38378 -3691.77372 0.00000 -2563.29057 0.00000 DYNA PRESS> 0.00000 -1954.41408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1357200 2714.40000 -3775.51209 2038.51425 -5814.02633 298.77007 DYNA PROP> 21.47619 -3752.29176 2098.00409 23.22033 2931.62112 DYNA INTERN> 702.00309 925.97201 0.00000 382.05673 280.38991 DYNA EXTERN> -1849.38378 -3691.77372 0.00000 -2563.29057 0.00000 DYNA PRESS> 0.00000 -1954.41408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357200 UPDECI: Nonbond update at step 1357220 UPDECI: Nonbond update at step 1357240 UPDECI: Nonbond update at step 1357260 UPDECI: Nonbond update at step 1357280 DYNA> 1357300 2714.60000 -3773.32403 2037.87235 -5811.19637 298.67599 DYNA PROP> 21.79230 -3754.93646 2099.18573 18.38757 1994.68229 DYNA INTERN> 694.83622 941.78706 0.00000 400.08669 304.85169 DYNA EXTERN> -1850.85048 -3744.89107 0.00000 -2557.01648 0.00000 DYNA PRESS> 0.00000 -1329.78820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357300 UPDECI: Nonbond update at step 1357320 UPDECI: Nonbond update at step 1357340 UPDECI: Nonbond update at step 1357360 UPDECI: Nonbond update at step 1357380 DYNA> 1357400 2714.80000 -3776.08129 2030.01603 -5806.09732 297.52455 DYNA PROP> 21.36697 -3755.69004 2089.57471 20.39125 2028.50801 DYNA INTERN> 683.41271 939.12725 0.00000 381.08160 290.64096 DYNA EXTERN> -1823.26151 -3721.36753 0.00000 -2555.73079 0.00000 DYNA PRESS> 0.00000 -1352.33868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1357400 2714.80000 -3776.08129 2030.01603 -5806.09732 297.52455 DYNA PROP> 21.36697 -3754.92148 2089.57471 21.15981 2028.50801 DYNA INTERN> 683.41271 939.12725 0.00000 381.08160 290.64096 DYNA EXTERN> -1823.26151 -3721.36753 0.00000 -2555.73079 0.00000 DYNA PRESS> 0.00000 -1352.33868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357400 UPDECI: Nonbond update at step 1357420 UPDECI: Nonbond update at step 1357440 UPDECI: Nonbond update at step 1357460 UPDECI: Nonbond update at step 1357480 DYNA> 1357500 2715.00000 -3774.77313 2025.75472 -5800.52785 296.90000 DYNA PROP> 21.85062 -3756.16325 2087.29779 18.60988 2098.01906 DYNA INTERN> 681.10860 964.32808 0.00000 363.65826 304.08521 DYNA EXTERN> -1851.30372 -3711.44772 0.00000 -2550.95655 0.00000 DYNA PRESS> 0.00000 -1398.67937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357500 UPDECI: Nonbond update at step 1357520 UPDECI: Nonbond update at step 1357540 UPDECI: Nonbond update at step 1357560 UPDECI: Nonbond update at step 1357580 DYNA> 1357600 2715.20000 -3776.77282 2052.10426 -5828.87708 300.76186 DYNA PROP> 21.38901 -3755.99313 2110.88257 20.77969 1543.04005 DYNA INTERN> 674.13559 885.63016 0.00000 391.13992 287.80013 DYNA EXTERN> -1788.85167 -3736.71773 0.00000 -2542.01348 0.00000 DYNA PRESS> 0.00000 -1028.69337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1357600 2715.20000 -3776.77282 2052.10426 -5828.87708 300.76186 DYNA PROP> 21.38901 -3759.69797 2110.88257 17.07485 1543.04005 DYNA INTERN> 674.13559 885.63016 0.00000 391.13992 287.80013 DYNA EXTERN> -1788.85167 -3736.71773 0.00000 -2542.01348 0.00000 DYNA PRESS> 0.00000 -1028.69337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357600 UPDECI: Nonbond update at step 1357620 UPDECI: Nonbond update at step 1357640 UPDECI: Nonbond update at step 1357660 UPDECI: Nonbond update at step 1357680 DYNA> 1357700 2715.40000 -3775.74325 2071.20019 -5846.94344 303.56061 DYNA PROP> 21.27997 -3755.62986 2130.61765 20.11339 3256.84164 DYNA INTERN> 688.63171 913.34385 0.00000 398.05870 293.70999 DYNA EXTERN> -1863.86375 -3729.92911 0.00000 -2546.89484 0.00000 DYNA PRESS> 0.00000 -2171.22776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357700 UPDECI: Nonbond update at step 1357720 UPDECI: Nonbond update at step 1357740 UPDECI: Nonbond update at step 1357760 UPDECI: Nonbond update at step 1357780 DYNA> 1357800 2715.60000 -3774.49306 2057.52002 -5832.01308 301.55561 DYNA PROP> 21.37642 -3754.82666 2116.79300 19.66640 755.60685 DYNA INTERN> 659.87899 923.82417 0.00000 386.86251 310.63917 DYNA EXTERN> -1864.10821 -3718.86114 0.00000 -2530.24857 0.00000 DYNA PRESS> 0.00000 -503.73790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1357800 2715.60000 -3774.49306 2057.52002 -5832.01308 301.55561 DYNA PROP> 21.37642 -3758.05762 2116.79300 16.43544 755.60685 DYNA INTERN> 659.87899 923.82417 0.00000 386.86251 310.63917 DYNA EXTERN> -1864.10821 -3718.86114 0.00000 -2530.24857 0.00000 DYNA PRESS> 0.00000 -503.73790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357800 UPDECI: Nonbond update at step 1357820 UPDECI: Nonbond update at step 1357840 UPDECI: Nonbond update at step 1357860 UPDECI: Nonbond update at step 1357880 DYNA> 1357900 2715.80000 -3772.27986 2013.35382 -5785.63367 295.08249 DYNA PROP> 21.67771 -3754.82641 2074.85471 17.45344 1956.17988 DYNA INTERN> 689.82775 968.14038 0.00000 381.65430 308.40578 DYNA EXTERN> -1870.93666 -3724.24918 0.00000 -2538.47604 0.00000 DYNA PRESS> 0.00000 -1304.11992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1357900 UPDECI: Nonbond update at step 1357920 UPDECI: Nonbond update at step 1357940 UPDECI: Nonbond update at step 1357960 UPDECI: Nonbond update at step 1357980 DYNA> 1358000 2716.00000 -3775.83438 2039.25360 -5815.08798 298.87843 DYNA PROP> 21.60251 -3756.17300 2099.46802 19.66138 2816.91990 DYNA INTERN> 691.04595 930.57920 0.00000 365.36768 307.07439 DYNA EXTERN> -1861.59700 -3686.88529 0.00000 -2560.67292 0.00000 DYNA PRESS> 0.00000 -1877.94660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2716.00000 -3775.27702 2041.84575 -5817.12276 299.25834 AVER PROP> 21.49466 -3755.43365 2101.37869 19.84337 2094.21558 AVER INTERN> 679.07382 931.62610 0.00000 378.87106 303.61768 AVER EXTERN> -1845.74523 -3715.72599 0.00000 -2548.84020 0.00000 AVER PRESS> 0.00000 -1396.14372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2716.00000 1.10113 23.43184 24.09498 3.43423 FLUC PROP> 0.21750 0.55233 22.92114 1.04238 729.68455 FLUC INTERN> 17.68713 21.58238 0.00000 14.53069 12.38306 FLUC EXTERN> 20.69757 18.78505 0.00000 9.60089 0.00000 FLUC PRESS> 0.00000 486.45637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.04252419E-04 9.04252419E-04 E AT STEP 0 : -3755.8862 -3755.8862 CORR. COEFFICIENT : 0.47260786 0.47260786 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1358000 2716.00000 -3775.83438 2039.25360 -5815.08798 298.87843 DYNA PROP> 21.60251 -3753.99845 2099.46802 21.83593 2816.91990 DYNA INTERN> 691.04595 930.57920 0.00000 365.36768 307.07439 DYNA EXTERN> -1861.59700 -3686.88529 0.00000 -2560.67292 0.00000 DYNA PRESS> 0.00000 -1877.94660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358000 UPDECI: Nonbond update at step 1358020 UPDECI: Nonbond update at step 1358040 UPDECI: Nonbond update at step 1358060 UPDECI: Nonbond update at step 1358080 DYNA> 1358100 2716.20000 -3775.84969 2034.42014 -5810.26984 298.17003 DYNA PROP> 21.45926 -3755.47069 2093.69703 20.37900 3135.09964 DYNA INTERN> 664.67733 925.75027 0.00000 371.51836 325.78659 DYNA EXTERN> -1827.17552 -3717.25396 0.00000 -2553.57291 0.00000 DYNA PRESS> 0.00000 -2090.06643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358100 UPDECI: Nonbond update at step 1358120 UPDECI: Nonbond update at step 1358140 UPDECI: Nonbond update at step 1358160 UPDECI: Nonbond update at step 1358180 DYNA> 1358200 2716.40000 -3775.35320 2042.14737 -5817.50057 299.30255 DYNA PROP> 21.45665 -3756.28134 2101.40377 19.07185 1447.59722 DYNA INTERN> 661.05790 937.00288 0.00000 387.32036 320.81526 DYNA EXTERN> -1816.65898 -3743.35176 0.00000 -2563.68623 0.00000 DYNA PRESS> 0.00000 -965.06481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1358200 2716.40000 -3775.35320 2042.14737 -5817.50057 299.30255 DYNA PROP> 21.45665 -3750.53087 2101.40377 24.82233 1447.59722 DYNA INTERN> 661.05790 937.00288 0.00000 387.32036 320.81526 DYNA EXTERN> -1816.65898 -3743.35176 0.00000 -2563.68623 0.00000 DYNA PRESS> 0.00000 -965.06481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358200 UPDECI: Nonbond update at step 1358220 UPDECI: Nonbond update at step 1358240 UPDECI: Nonbond update at step 1358260 UPDECI: Nonbond update at step 1358280 DYNA> 1358300 2716.60000 -3775.96543 2034.50996 -5810.47539 298.18319 DYNA PROP> 21.32514 -3755.78600 2093.07226 20.17943 2012.54787 DYNA INTERN> 657.34384 960.07547 0.00000 366.29993 317.78312 DYNA EXTERN> -1835.94599 -3706.36505 0.00000 -2569.66673 0.00000 DYNA PRESS> 0.00000 -1341.69858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358300 UPDECI: Nonbond update at step 1358320 UPDECI: Nonbond update at step 1358340 UPDECI: Nonbond update at step 1358360 UPDECI: Nonbond update at step 1358380 DYNA> 1358400 2716.80000 -3776.27815 2058.14901 -5834.42716 301.64779 DYNA PROP> 21.33696 -3755.14576 2116.71855 21.13238 2497.73029 DYNA INTERN> 680.51273 901.92608 0.00000 372.99672 313.17429 DYNA EXTERN> -1847.15016 -3687.50086 0.00000 -2568.38596 0.00000 DYNA PRESS> 0.00000 -1665.15353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1358400 2716.80000 -3776.27815 2058.14901 -5834.42716 301.64779 DYNA PROP> 21.33696 -3760.41566 2116.71855 15.86249 2497.73029 DYNA INTERN> 680.51273 901.92608 0.00000 372.99672 313.17429 DYNA EXTERN> -1847.15016 -3687.50086 0.00000 -2568.38596 0.00000 DYNA PRESS> 0.00000 -1665.15353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358400 UPDECI: Nonbond update at step 1358420 UPDECI: Nonbond update at step 1358440 UPDECI: Nonbond update at step 1358460 UPDECI: Nonbond update at step 1358480 DYNA> 1358500 2717.00000 -3773.65269 2017.81730 -5791.46999 295.73667 DYNA PROP> 21.77529 -3754.72476 2078.30756 18.92793 2225.95968 DYNA INTERN> 673.72411 921.06444 0.00000 375.96653 329.02959 DYNA EXTERN> -1861.29385 -3665.66029 0.00000 -2564.30053 0.00000 DYNA PRESS> 0.00000 -1483.97312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358500 UPDECI: Nonbond update at step 1358520 UPDECI: Nonbond update at step 1358540 UPDECI: Nonbond update at step 1358560 UPDECI: Nonbond update at step 1358580 DYNA> 1358600 2717.20000 -3774.66226 2055.69810 -5830.36036 301.28858 DYNA PROP> 21.78173 -3753.83376 2115.51267 20.82850 3192.99389 DYNA INTERN> 691.71662 938.27298 0.00000 373.17120 295.94437 DYNA EXTERN> -1863.25052 -3710.14854 0.00000 -2556.06647 0.00000 DYNA PRESS> 0.00000 -2128.66260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1358600 2717.20000 -3774.66226 2055.69810 -5830.36036 301.28858 DYNA PROP> 21.78173 -3755.72520 2115.51267 18.93705 3192.99389 DYNA INTERN> 691.71662 938.27298 0.00000 373.17120 295.94437 DYNA EXTERN> -1863.25052 -3710.14854 0.00000 -2556.06647 0.00000 DYNA PRESS> 0.00000 -2128.66260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358600 UPDECI: Nonbond update at step 1358620 UPDECI: Nonbond update at step 1358640 UPDECI: Nonbond update at step 1358660 UPDECI: Nonbond update at step 1358680 DYNA> 1358700 2717.40000 -3773.73110 2037.47552 -5811.20662 298.61783 DYNA PROP> 21.81366 -3754.43198 2098.53942 19.29912 3247.85347 DYNA INTERN> 695.26460 932.71188 0.00000 377.43369 298.24072 DYNA EXTERN> -1874.84842 -3690.57755 0.00000 -2549.43154 0.00000 DYNA PRESS> 0.00000 -2165.23564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358700 UPDECI: Nonbond update at step 1358720 UPDECI: Nonbond update at step 1358740 UPDECI: Nonbond update at step 1358760 UPDECI: Nonbond update at step 1358780 DYNA> 1358800 2717.60000 -3773.30269 2042.46577 -5815.76847 299.34922 DYNA PROP> 21.56159 -3754.84576 2103.69538 18.45693 2448.08920 DYNA INTERN> 685.09456 944.72092 0.00000 381.04139 305.54262 DYNA EXTERN> -1865.23593 -3719.46618 0.00000 -2547.46583 0.00000 DYNA PRESS> 0.00000 -1632.05947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1358800 2717.60000 -3773.30269 2042.46577 -5815.76847 299.34922 DYNA PROP> 21.56159 -3749.36434 2103.69538 23.93835 2448.08920 DYNA INTERN> 685.09456 944.72092 0.00000 381.04139 305.54262 DYNA EXTERN> -1865.23593 -3719.46618 0.00000 -2547.46583 0.00000 DYNA PRESS> 0.00000 -1632.05947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358800 UPDECI: Nonbond update at step 1358820 UPDECI: Nonbond update at step 1358840 UPDECI: Nonbond update at step 1358860 UPDECI: Nonbond update at step 1358880 DYNA> 1358900 2717.80000 -3774.25647 2039.75944 -5814.01591 298.95257 DYNA PROP> 21.68865 -3754.62733 2099.67862 19.62914 2134.54962 DYNA INTERN> 666.86151 929.71808 0.00000 393.91850 325.11378 DYNA EXTERN> -1834.69302 -3738.41457 0.00000 -2556.52019 0.00000 DYNA PRESS> 0.00000 -1423.03308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1358900 UPDECI: Nonbond update at step 1358920 UPDECI: Nonbond update at step 1358940 UPDECI: Nonbond update at step 1358960 UPDECI: Nonbond update at step 1358980 DYNA> 1359000 2718.00000 -3774.05465 2032.79585 -5806.85050 297.93197 DYNA PROP> 21.55457 -3755.10927 2092.87587 18.94538 1875.91252 DYNA INTERN> 700.42010 883.73894 0.00000 372.71867 329.10250 DYNA EXTERN> -1833.35070 -3702.40724 0.00000 -2557.07277 0.00000 DYNA PRESS> 0.00000 -1250.60835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2718.00000 -3774.90809 2039.43293 -5814.34102 298.90471 AVER PROP> 21.54088 -3755.01841 2099.09754 19.88968 2142.01685 AVER INTERN> 681.92633 928.40075 0.00000 377.42260 308.01109 AVER EXTERN> -1840.06767 -3712.94704 0.00000 -2557.08708 0.00000 AVER PRESS> 0.00000 -1428.01123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2718.00000 1.36888 24.76723 25.56407 3.62995 FLUC PROP> 0.24779 0.84170 24.03026 1.29081 715.97219 FLUC INTERN> 17.94027 22.01334 0.00000 10.48798 12.47216 FLUC EXTERN> 18.77684 18.91174 0.00000 8.79911 0.00000 FLUC PRESS> 0.00000 477.31479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10806523E-03 2.10806523E-03 E AT STEP 0 : -3756.0735 -3756.0735 CORR. COEFFICIENT : 0.72299626 0.72299626 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1359000 2718.00000 -3774.05465 2032.79585 -5806.85050 297.93197 DYNA PROP> 21.55457 -3746.18673 2092.87587 27.86792 1875.91252 DYNA INTERN> 700.42010 883.73894 0.00000 372.71867 329.10250 DYNA EXTERN> -1833.35070 -3702.40724 0.00000 -2557.07277 0.00000 DYNA PRESS> 0.00000 -1250.60835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359000 UPDECI: Nonbond update at step 1359020 UPDECI: Nonbond update at step 1359040 UPDECI: Nonbond update at step 1359060 UPDECI: Nonbond update at step 1359080 DYNA> 1359100 2718.20000 -3775.41306 2087.48723 -5862.90029 305.94768 DYNA PROP> 21.17481 -3753.59088 2145.56395 21.82218 660.80868 DYNA INTERN> 646.50054 906.26791 0.00000 380.79074 302.03947 DYNA EXTERN> -1828.64648 -3744.10793 0.00000 -2525.74456 0.00000 DYNA PRESS> 0.00000 -440.53912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359100 UPDECI: Nonbond update at step 1359120 UPDECI: Nonbond update at step 1359140 UPDECI: Nonbond update at step 1359160 UPDECI: Nonbond update at step 1359180 DYNA> 1359200 2718.40000 -3773.87442 2041.84081 -5815.71523 299.25762 DYNA PROP> 21.56164 -3753.99116 2101.26189 19.88326 1722.82255 DYNA INTERN> 667.51106 914.12040 0.00000 392.05499 329.54536 DYNA EXTERN> -1861.81410 -3728.38366 0.00000 -2528.74928 0.00000 DYNA PRESS> 0.00000 -1148.54836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1359200 2718.40000 -3773.87442 2041.84081 -5815.71523 299.25762 DYNA PROP> 21.56164 -3762.67474 2101.26189 11.19969 1722.82255 DYNA INTERN> 667.51106 914.12040 0.00000 392.05499 329.54536 DYNA EXTERN> -1861.81410 -3728.38366 0.00000 -2528.74928 0.00000 DYNA PRESS> 0.00000 -1148.54836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359200 UPDECI: Nonbond update at step 1359220 UPDECI: Nonbond update at step 1359240 UPDECI: Nonbond update at step 1359260 UPDECI: Nonbond update at step 1359280 DYNA> 1359300 2718.60000 -3772.86310 2018.26344 -5791.12655 295.80206 DYNA PROP> 21.65727 -3754.14478 2078.58599 18.71833 2741.35017 DYNA INTERN> 687.49404 930.79585 0.00000 407.13315 302.75126 DYNA EXTERN> -1877.81349 -3713.04225 0.00000 -2528.44509 0.00000 DYNA PRESS> 0.00000 -1827.56678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359300 UPDECI: Nonbond update at step 1359320 UPDECI: Nonbond update at step 1359340 UPDECI: Nonbond update at step 1359360 UPDECI: Nonbond update at step 1359380 DYNA> 1359400 2718.80000 -3774.45272 2056.90308 -5831.35580 301.46519 DYNA PROP> 21.10906 -3753.89111 2115.47437 20.56161 3012.40436 DYNA INTERN> 658.20840 922.79922 0.00000 394.74731 319.19338 DYNA EXTERN> -1829.28384 -3767.42556 0.00000 -2529.59470 0.00000 DYNA PRESS> 0.00000 -2008.26957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1359400 2718.80000 -3774.45272 2056.90308 -5831.35580 301.46519 DYNA PROP> 21.10906 -3756.30901 2115.47437 18.14370 3012.40436 DYNA INTERN> 658.20840 922.79922 0.00000 394.74731 319.19338 DYNA EXTERN> -1829.28384 -3767.42556 0.00000 -2529.59470 0.00000 DYNA PRESS> 0.00000 -2008.26957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359400 UPDECI: Nonbond update at step 1359420 UPDECI: Nonbond update at step 1359440 UPDECI: Nonbond update at step 1359460 UPDECI: Nonbond update at step 1359480 DYNA> 1359500 2719.00000 -3773.34721 2053.85615 -5827.20336 301.01862 DYNA PROP> 21.62821 -3754.19188 2113.80121 19.15533 2173.17241 DYNA INTERN> 676.76638 948.89665 0.00000 364.92843 302.62144 DYNA EXTERN> -1835.54235 -3725.81794 0.00000 -2559.05599 0.00000 DYNA PRESS> 0.00000 -1448.78160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359500 UPDECI: Nonbond update at step 1359520 UPDECI: Nonbond update at step 1359540 UPDECI: Nonbond update at step 1359560 UPDECI: Nonbond update at step 1359580 DYNA> 1359600 2719.20000 -3774.49183 2079.51620 -5854.00803 304.77942 DYNA PROP> 21.27046 -3753.42473 2137.81196 21.06710 1905.08285 DYNA INTERN> 688.26558 920.53011 0.00000 361.43683 281.22534 DYNA EXTERN> -1804.28060 -3752.99154 0.00000 -2548.19375 0.00000 DYNA PRESS> 0.00000 -1270.05523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1359600 2719.20000 -3774.49183 2079.51620 -5854.00803 304.77942 DYNA PROP> 21.27046 -3754.91036 2137.81196 19.58147 1905.08285 DYNA INTERN> 688.26558 920.53011 0.00000 361.43683 281.22534 DYNA EXTERN> -1804.28060 -3752.99154 0.00000 -2548.19375 0.00000 DYNA PRESS> 0.00000 -1270.05523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359600 UPDECI: Nonbond update at step 1359620 UPDECI: Nonbond update at step 1359640 UPDECI: Nonbond update at step 1359660 UPDECI: Nonbond update at step 1359680 DYNA> 1359700 2719.40000 -3772.47977 2043.49495 -5815.97472 299.50005 DYNA PROP> 21.78839 -3753.89900 2103.73639 18.58077 1998.63069 DYNA INTERN> 693.78709 904.32168 0.00000 375.78839 292.08674 DYNA EXTERN> -1780.19840 -3750.50054 0.00000 -2551.25968 0.00000 DYNA PRESS> 0.00000 -1332.42046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359700 UPDECI: Nonbond update at step 1359720 UPDECI: Nonbond update at step 1359740 UPDECI: Nonbond update at step 1359760 UPDECI: Nonbond update at step 1359780 DYNA> 1359800 2719.60000 -3774.72837 2052.62147 -5827.34984 300.83766 DYNA PROP> 21.32768 -3754.50171 2111.27847 20.22667 1533.59093 DYNA INTERN> 685.91687 943.02439 0.00000 392.30536 290.99032 DYNA EXTERN> -1829.09323 -3751.67957 0.00000 -2558.81398 0.00000 DYNA PRESS> 0.00000 -1022.39395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1359800 2719.60000 -3774.72837 2052.62147 -5827.34984 300.83766 DYNA PROP> 21.32768 -3762.11515 2111.27847 12.61323 1533.59093 DYNA INTERN> 685.91687 943.02439 0.00000 392.30536 290.99032 DYNA EXTERN> -1829.09323 -3751.67957 0.00000 -2558.81398 0.00000 DYNA PRESS> 0.00000 -1022.39395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359800 UPDECI: Nonbond update at step 1359820 UPDECI: Nonbond update at step 1359840 UPDECI: Nonbond update at step 1359860 UPDECI: Nonbond update at step 1359880 DYNA> 1359900 2719.80000 -3773.36008 2033.38658 -5806.74666 298.01855 DYNA PROP> 21.59547 -3754.78364 2093.36105 18.57644 2310.20067 DYNA INTERN> 687.60220 954.00789 0.00000 365.18160 317.92719 DYNA EXTERN> -1859.85983 -3702.60012 0.00000 -2569.00559 0.00000 DYNA PRESS> 0.00000 -1540.13378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1359900 UPDECI: Nonbond update at step 1359920 UPDECI: Nonbond update at step 1359940 UPDECI: Nonbond update at step 1359960 UPDECI: Nonbond update at step 1359980 DYNA> 1360000 2720.00000 -3774.50839 2036.20328 -5810.71167 298.43137 DYNA PROP> 21.38638 -3754.48530 2095.07478 20.02310 1618.89812 DYNA INTERN> 654.11351 956.59128 0.00000 382.92850 290.32293 DYNA EXTERN> -1823.94851 -3703.85595 0.00000 -2566.86343 0.00000 DYNA PRESS> 0.00000 -1079.26542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2720.00000 -3773.80519 2042.57773 -5816.38292 299.36562 AVER PROP> 21.47552 -3754.02120 2101.94471 19.78399 2057.37158 AVER INTERN> 680.34258 936.36734 0.00000 376.54933 305.70755 AVER EXTERN> -1841.29156 -3727.87335 0.00000 -2546.18481 0.00000 AVER PRESS> 0.00000 -1371.58105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2720.00000 1.13277 24.48158 25.14906 3.58809 FLUC PROP> 0.20917 0.48600 23.84649 1.12874 756.41212 FLUC INTERN> 18.20315 20.83294 0.00000 14.27651 13.28503 FLUC EXTERN> 26.62144 19.27282 0.00000 14.66975 0.00000 FLUC PRESS> 0.00000 504.27474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.99218755E-04 -4.99218755E-04 E AT STEP 0 : -3753.7713 -3753.7713 CORR. COEFFICIENT : -0.29652516 -0.29652516 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1360000 2720.00000 -3774.50839 2036.20328 -5810.71167 298.43137 DYNA PROP> 21.38638 -3763.71162 2095.07478 10.79677 1618.89812 DYNA INTERN> 654.11351 956.59128 0.00000 382.92850 290.32293 DYNA EXTERN> -1823.94851 -3703.85595 0.00000 -2566.86343 0.00000 DYNA PRESS> 0.00000 -1079.26542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360000 UPDECI: Nonbond update at step 1360020 UPDECI: Nonbond update at step 1360040 UPDECI: Nonbond update at step 1360060 UPDECI: Nonbond update at step 1360080 DYNA> 1360100 2720.20000 -3775.24979 2049.38817 -5824.63796 300.36378 DYNA PROP> 21.24914 -3754.47780 2107.26321 20.77199 1988.85979 DYNA INTERN> 666.04714 915.50319 0.00000 356.43232 296.94615 DYNA EXTERN> -1819.06636 -3657.00395 0.00000 -2583.49646 0.00000 DYNA PRESS> 0.00000 -1325.90653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360100 UPDECI: Nonbond update at step 1360120 UPDECI: Nonbond update at step 1360140 UPDECI: Nonbond update at step 1360160 UPDECI: Nonbond update at step 1360180 DYNA> 1360200 2720.40000 -3772.38423 2021.88939 -5794.27362 296.33349 DYNA PROP> 21.64170 -3754.37541 2081.82902 18.00882 1336.78949 DYNA INTERN> 693.80870 956.31967 0.00000 385.55545 275.75201 DYNA EXTERN> -1839.69115 -3700.99185 0.00000 -2565.02646 0.00000 DYNA PRESS> 0.00000 -891.19299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1360200 2720.40000 -3772.38423 2021.88939 -5794.27362 296.33349 DYNA PROP> 21.64170 -3751.11230 2081.82902 21.27193 1336.78949 DYNA INTERN> 693.80870 956.31967 0.00000 385.55545 275.75201 DYNA EXTERN> -1839.69115 -3700.99185 0.00000 -2565.02646 0.00000 DYNA PRESS> 0.00000 -891.19299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360200 UPDECI: Nonbond update at step 1360220 UPDECI: Nonbond update at step 1360240 UPDECI: Nonbond update at step 1360260 UPDECI: Nonbond update at step 1360280 DYNA> 1360300 2720.60000 -3770.77388 2008.42246 -5779.19633 294.35974 DYNA PROP> 21.79020 -3753.73378 2069.53542 17.04009 1732.25708 DYNA INTERN> 687.79446 959.70881 0.00000 360.47784 311.56499 DYNA EXTERN> -1831.42421 -3705.94278 0.00000 -2561.37544 0.00000 DYNA PRESS> 0.00000 -1154.83806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360300 UPDECI: Nonbond update at step 1360320 UPDECI: Nonbond update at step 1360340 UPDECI: Nonbond update at step 1360360 UPDECI: Nonbond update at step 1360380 DYNA> 1360400 2720.80000 -3772.26603 2070.45740 -5842.72344 303.45174 DYNA PROP> 21.37594 -3752.66936 2129.35422 19.59667 1303.21439 DYNA INTERN> 686.14413 922.18636 0.00000 342.16627 278.54141 DYNA EXTERN> -1813.76025 -3705.48406 0.00000 -2552.51730 0.00000 DYNA PRESS> 0.00000 -868.80959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1360400 2720.80000 -3772.26603 2070.45740 -5842.72344 303.45174 DYNA PROP> 21.37594 -3751.61350 2129.35422 20.65254 1303.21439 DYNA INTERN> 686.14413 922.18636 0.00000 342.16627 278.54141 DYNA EXTERN> -1813.76025 -3705.48406 0.00000 -2552.51730 0.00000 DYNA PRESS> 0.00000 -868.80959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360400 UPDECI: Nonbond update at step 1360420 UPDECI: Nonbond update at step 1360440 UPDECI: Nonbond update at step 1360460 UPDECI: Nonbond update at step 1360480 DYNA> 1360500 2721.00000 -3774.06073 2034.13403 -5808.19476 298.12809 DYNA PROP> 21.22490 -3753.15564 2091.55302 20.90509 2097.45959 DYNA INTERN> 642.50003 965.80796 0.00000 385.18649 283.31765 DYNA EXTERN> -1814.49653 -3714.93468 0.00000 -2555.57568 0.00000 DYNA PRESS> 0.00000 -1398.30639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360500 UPDECI: Nonbond update at step 1360520 UPDECI: Nonbond update at step 1360540 UPDECI: Nonbond update at step 1360560 UPDECI: Nonbond update at step 1360580 DYNA> 1360600 2721.20000 -3773.45848 2045.19602 -5818.65450 299.74937 DYNA PROP> 21.38134 -3753.62065 2104.25566 19.83783 2449.93418 DYNA INTERN> 687.43330 913.62549 0.00000 361.88654 313.40173 DYNA EXTERN> -1838.01506 -3702.12065 0.00000 -2554.86584 0.00000 DYNA PRESS> 0.00000 -1633.28945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1360600 2721.20000 -3773.45848 2045.19602 -5818.65450 299.74937 DYNA PROP> 21.38134 -3760.92866 2104.25566 12.52981 2449.93418 DYNA INTERN> 687.43330 913.62549 0.00000 361.88654 313.40173 DYNA EXTERN> -1838.01506 -3702.12065 0.00000 -2554.86584 0.00000 DYNA PRESS> 0.00000 -1633.28945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360600 UPDECI: Nonbond update at step 1360620 UPDECI: Nonbond update at step 1360640 UPDECI: Nonbond update at step 1360660 UPDECI: Nonbond update at step 1360680 DYNA> 1360700 2721.40000 -3773.86517 2037.23290 -5811.09806 298.58227 DYNA PROP> 21.28709 -3753.36444 2095.52147 20.50073 2133.84277 DYNA INTERN> 676.80984 936.59817 0.00000 364.75752 292.87837 DYNA EXTERN> -1831.56555 -3691.08820 0.00000 -2559.48820 0.00000 DYNA PRESS> 0.00000 -1422.56185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360700 UPDECI: Nonbond update at step 1360720 UPDECI: Nonbond update at step 1360740 UPDECI: Nonbond update at step 1360760 UPDECI: Nonbond update at step 1360780 DYNA> 1360800 2721.60000 -3773.44208 2051.65670 -5825.09879 300.69626 DYNA PROP> 21.18908 -3752.29704 2109.55096 21.14505 3706.64315 DYNA INTERN> 658.35091 943.51589 0.00000 393.38762 300.72680 DYNA EXTERN> -1839.15194 -3712.69162 0.00000 -2569.23645 0.00000 DYNA PRESS> 0.00000 -2471.09543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1360800 2721.60000 -3773.44208 2051.65670 -5825.09879 300.69626 DYNA PROP> 21.18908 -3757.28828 2109.55096 16.15380 3706.64315 DYNA INTERN> 658.35091 943.51589 0.00000 393.38762 300.72680 DYNA EXTERN> -1839.15194 -3712.69162 0.00000 -2569.23645 0.00000 DYNA PRESS> 0.00000 -2471.09543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360800 UPDECI: Nonbond update at step 1360820 UPDECI: Nonbond update at step 1360840 UPDECI: Nonbond update at step 1360860 UPDECI: Nonbond update at step 1360880 DYNA> 1360900 2721.80000 -3770.07970 2004.00567 -5774.08538 293.71240 DYNA PROP> 21.89427 -3753.13297 2065.22518 16.94673 2576.53946 DYNA INTERN> 693.11807 939.42038 0.00000 394.93485 289.25508 DYNA EXTERN> -1820.26469 -3699.74323 0.00000 -2570.80583 0.00000 DYNA PRESS> 0.00000 -1717.69297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1360900 UPDECI: Nonbond update at step 1360920 UPDECI: Nonbond update at step 1360940 UPDECI: Nonbond update at step 1360960 UPDECI: Nonbond update at step 1360980 DYNA> 1361000 2722.00000 -3771.93772 2029.21070 -5801.14842 297.40652 DYNA PROP> 21.39593 -3752.32584 2087.76077 19.61188 2139.12565 DYNA INTERN> 688.92892 921.16157 0.00000 354.93579 310.15240 DYNA EXTERN> -1821.35721 -3694.59493 0.00000 -2560.37496 0.00000 DYNA PRESS> 0.00000 -1426.08376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2722.00000 -3772.92186 2034.92285 -5807.84472 298.24371 AVER PROP> 21.42221 -3753.29316 2093.80220 19.62870 2106.35120 AVER INTERN> 676.84491 937.75670 0.00000 374.63839 298.45426 AVER EXTERN> -1827.64521 -3703.82513 0.00000 -2564.06863 0.00000 AVER PRESS> 0.00000 -1404.23413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2722.00000 1.26559 24.00456 24.70518 3.51817 FLUC PROP> 0.21588 0.73916 23.34290 1.12219 666.21258 FLUC INTERN> 17.58531 19.88772 0.00000 16.28922 12.91781 FLUC EXTERN> 15.89564 16.58562 0.00000 9.13939 0.00000 FLUC PRESS> 0.00000 444.14172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.12929380E-03 2.12929380E-03 E AT STEP 0 : -3754.3589 -3754.3589 CORR. COEFFICIENT : 0.83158903 0.83158903 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1361000 2722.00000 -3771.93772 2029.21070 -5801.14842 297.40652 DYNA PROP> 21.39593 -3752.23952 2087.76077 19.69820 2139.12565 DYNA INTERN> 688.92892 921.16157 0.00000 354.93579 310.15240 DYNA EXTERN> -1821.35721 -3694.59493 0.00000 -2560.37496 0.00000 DYNA PRESS> 0.00000 -1426.08376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361000 UPDECI: Nonbond update at step 1361020 UPDECI: Nonbond update at step 1361040 UPDECI: Nonbond update at step 1361060 UPDECI: Nonbond update at step 1361080 DYNA> 1361100 2722.20000 -3772.39634 2054.91868 -5827.31502 301.17435 DYNA PROP> 21.27087 -3752.92738 2112.78675 19.46896 2689.67555 DYNA INTERN> 676.15534 921.28233 0.00000 388.15000 289.81955 DYNA EXTERN> -1820.17080 -3714.52334 0.00000 -2568.02811 0.00000 DYNA PRESS> 0.00000 -1793.11703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361100 UPDECI: Nonbond update at step 1361120 UPDECI: Nonbond update at step 1361140 UPDECI: Nonbond update at step 1361160 UPDECI: Nonbond update at step 1361180 DYNA> 1361200 2722.40000 -3772.05056 1987.84244 -5759.89300 291.34347 DYNA PROP> 21.29587 -3753.36753 2046.53086 18.68303 1798.75918 DYNA INTERN> 679.90972 946.17148 0.00000 361.77389 320.14215 DYNA EXTERN> -1821.44194 -3672.22655 0.00000 -2574.22174 0.00000 DYNA PRESS> 0.00000 -1199.17278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1361200 2722.40000 -3772.05056 1987.84244 -5759.89300 291.34347 DYNA PROP> 21.29587 -3751.11739 2046.53086 20.93317 1798.75918 DYNA INTERN> 679.90972 946.17148 0.00000 361.77389 320.14215 DYNA EXTERN> -1821.44194 -3672.22655 0.00000 -2574.22174 0.00000 DYNA PRESS> 0.00000 -1199.17278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361200 UPDECI: Nonbond update at step 1361220 UPDECI: Nonbond update at step 1361240 UPDECI: Nonbond update at step 1361260 UPDECI: Nonbond update at step 1361280 DYNA> 1361300 2722.60000 -3772.41347 2031.17048 -5803.58395 297.69375 DYNA PROP> 21.39943 -3753.28919 2089.77619 19.12428 1702.70491 DYNA INTERN> 678.54635 955.29083 0.00000 353.56098 305.55617 DYNA EXTERN> -1769.35661 -3762.38769 0.00000 -2564.79398 0.00000 DYNA PRESS> 0.00000 -1135.13661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361300 UPDECI: Nonbond update at step 1361320 UPDECI: Nonbond update at step 1361340 UPDECI: Nonbond update at step 1361360 UPDECI: Nonbond update at step 1361380 DYNA> 1361400 2722.80000 -3772.51039 2040.60664 -5813.11702 299.07674 DYNA PROP> 21.26052 -3752.77428 2098.52298 19.73611 2743.84878 DYNA INTERN> 681.90398 900.80996 0.00000 374.48157 294.91910 DYNA EXTERN> -1838.27713 -3658.81442 0.00000 -2568.14008 0.00000 DYNA PRESS> 0.00000 -1829.23252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1361400 2722.80000 -3772.51039 2040.60664 -5813.11702 299.07674 DYNA PROP> 21.26052 -3755.60434 2098.52298 16.90605 2743.84878 DYNA INTERN> 681.90398 900.80996 0.00000 374.48157 294.91910 DYNA EXTERN> -1838.27713 -3658.81442 0.00000 -2568.14008 0.00000 DYNA PRESS> 0.00000 -1829.23252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361400 UPDECI: Nonbond update at step 1361420 UPDECI: Nonbond update at step 1361440 UPDECI: Nonbond update at step 1361460 UPDECI: Nonbond update at step 1361480 DYNA> 1361500 2723.00000 -3772.45731 2016.99503 -5789.45234 295.61616 DYNA PROP> 20.80715 -3751.47973 2073.78408 20.97758 1944.02542 DYNA INTERN> 635.04797 958.27026 0.00000 396.48896 304.54703 DYNA EXTERN> -1830.91563 -3702.24077 0.00000 -2550.65017 0.00000 DYNA PRESS> 0.00000 -1296.01695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361500 UPDECI: Nonbond update at step 1361520 UPDECI: Nonbond update at step 1361540 UPDECI: Nonbond update at step 1361560 UPDECI: Nonbond update at step 1361580 DYNA> 1361600 2723.20000 -3770.31228 2011.47101 -5781.78329 294.80654 DYNA PROP> 21.58350 -3751.74664 2070.73166 18.56564 4108.41377 DYNA INTERN> 699.83142 950.01443 0.00000 372.06211 304.31208 DYNA EXTERN> -1849.72475 -3696.70998 0.00000 -2561.56860 0.00000 DYNA PRESS> 0.00000 -2738.94252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1361600 2723.20000 -3770.31228 2011.47101 -5781.78329 294.80654 DYNA PROP> 21.58350 -3752.52276 2070.73166 17.78952 4108.41377 DYNA INTERN> 699.83142 950.01443 0.00000 372.06211 304.31208 DYNA EXTERN> -1849.72475 -3696.70998 0.00000 -2561.56860 0.00000 DYNA PRESS> 0.00000 -2738.94252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361600 UPDECI: Nonbond update at step 1361620 UPDECI: Nonbond update at step 1361640 UPDECI: Nonbond update at step 1361660 UPDECI: Nonbond update at step 1361680 DYNA> 1361700 2723.40000 -3769.67893 2022.12794 -5791.80686 296.36845 DYNA PROP> 21.68146 -3751.14029 2081.61906 18.53864 2262.66256 DYNA INTERN> 685.40350 926.62231 0.00000 396.83981 299.64073 DYNA EXTERN> -1849.18871 -3694.58456 0.00000 -2556.53995 0.00000 DYNA PRESS> 0.00000 -1508.44171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361700 UPDECI: Nonbond update at step 1361720 UPDECI: Nonbond update at step 1361740 UPDECI: Nonbond update at step 1361760 UPDECI: Nonbond update at step 1361780 DYNA> 1361800 2723.60000 -3770.52690 2016.73764 -5787.26454 295.57843 DYNA PROP> 21.69884 -3751.47425 2075.87497 19.05266 1969.95695 DYNA INTERN> 707.00079 914.63437 0.00000 385.24502 291.70983 DYNA EXTERN> -1825.84135 -3699.03108 0.00000 -2560.98212 0.00000 DYNA PRESS> 0.00000 -1313.30463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1361800 2723.60000 -3770.52690 2016.73764 -5787.26454 295.57843 DYNA PROP> 21.69884 -3748.53546 2075.87497 21.99145 1969.95695 DYNA INTERN> 707.00079 914.63437 0.00000 385.24502 291.70983 DYNA EXTERN> -1825.84135 -3699.03108 0.00000 -2560.98212 0.00000 DYNA PRESS> 0.00000 -1313.30463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361800 UPDECI: Nonbond update at step 1361820 UPDECI: Nonbond update at step 1361840 UPDECI: Nonbond update at step 1361860 UPDECI: Nonbond update at step 1361880 DYNA> 1361900 2723.80000 -3770.46755 1998.68061 -5769.14816 292.93194 DYNA PROP> 21.54161 -3752.55294 2058.85246 17.91461 4177.99938 DYNA INTERN> 678.69000 950.15423 0.00000 380.63115 315.94388 DYNA EXTERN> -1840.57446 -3687.37063 0.00000 -2566.62231 0.00000 DYNA PRESS> 0.00000 -2785.33292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1361900 UPDECI: Nonbond update at step 1361920 UPDECI: Nonbond update at step 1361940 UPDECI: Nonbond update at step 1361960 UPDECI: Nonbond update at step 1361980 DYNA> 1362000 2724.00000 -3771.88594 2085.49816 -5857.38411 305.65616 DYNA PROP> 21.29337 -3752.05483 2143.59174 19.83111 2126.83665 DYNA INTERN> 686.23752 898.88365 0.00000 373.08372 307.90046 DYNA EXTERN> -1864.53418 -3694.13522 0.00000 -2564.82005 0.00000 DYNA PRESS> 0.00000 -1417.89110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2724.00000 -3771.66592 2032.41888 -5804.08480 297.87672 AVER PROP> 21.29977 -3752.19617 2090.82521 19.46976 2088.04073 AVER INTERN> 671.93858 937.95492 0.00000 375.91131 301.94400 AVER EXTERN> -1825.28929 -3705.08053 0.00000 -2561.46379 0.00000 AVER PRESS> 0.00000 -1392.02716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2724.00000 1.20982 24.12665 24.81873 3.53607 FLUC PROP> 0.21764 0.73758 23.51640 1.10341 811.56576 FLUC INTERN> 17.53755 18.83757 0.00000 12.33100 11.38244 FLUC EXTERN> 22.68705 22.12288 0.00000 6.28209 0.00000 FLUC PRESS> 0.00000 541.04384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77864464E-03 1.77864464E-03 E AT STEP 0 : -3753.0864 -3753.0864 CORR. COEFFICIENT : 0.69612408 0.69612408 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1362000 2724.00000 -3771.88594 2085.49816 -5857.38411 305.65616 DYNA PROP> 21.29337 -3749.80927 2143.59174 22.07668 2126.83665 DYNA INTERN> 686.23752 898.88365 0.00000 373.08372 307.90046 DYNA EXTERN> -1864.53418 -3694.13522 0.00000 -2564.82005 0.00000 DYNA PRESS> 0.00000 -1417.89110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362000 UPDECI: Nonbond update at step 1362020 UPDECI: Nonbond update at step 1362040 UPDECI: Nonbond update at step 1362060 UPDECI: Nonbond update at step 1362080 DYNA> 1362100 2724.20000 -3772.14229 2051.54477 -5823.68706 300.67986 DYNA PROP> 21.25012 -3752.25829 2109.11534 19.88400 902.72885 DYNA INTERN> 704.99683 883.31344 0.00000 377.29812 296.23862 DYNA EXTERN> -1785.35393 -3761.06480 0.00000 -2539.11534 0.00000 DYNA PRESS> 0.00000 -601.81924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362100 UPDECI: Nonbond update at step 1362120 UPDECI: Nonbond update at step 1362140 UPDECI: Nonbond update at step 1362160 UPDECI: Nonbond update at step 1362180 DYNA> 1362200 2724.40000 -3770.89436 2027.21652 -5798.11088 297.11424 DYNA PROP> 21.60226 -3752.42954 2086.75658 18.46482 2322.38105 DYNA INTERN> 687.05074 941.31597 0.00000 358.47310 311.51155 DYNA EXTERN> -1831.70087 -3708.96859 0.00000 -2555.79280 0.00000 DYNA PRESS> 0.00000 -1548.25403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1362200 2724.40000 -3770.89436 2027.21652 -5798.11088 297.11424 DYNA PROP> 21.60226 -3750.01453 2086.75658 20.87983 2322.38105 DYNA INTERN> 687.05074 941.31597 0.00000 358.47310 311.51155 DYNA EXTERN> -1831.70087 -3708.96859 0.00000 -2555.79280 0.00000 DYNA PRESS> 0.00000 -1548.25403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362200 UPDECI: Nonbond update at step 1362220 UPDECI: Nonbond update at step 1362240 UPDECI: Nonbond update at step 1362260 UPDECI: Nonbond update at step 1362280 DYNA> 1362300 2724.60000 -3772.88671 2068.34035 -5841.22706 303.14146 DYNA PROP> 21.37451 -3753.08018 2126.89537 19.80653 2679.86995 DYNA INTERN> 674.84130 933.57120 0.00000 387.21606 288.39303 DYNA EXTERN> -1830.99672 -3716.94927 0.00000 -2577.30267 0.00000 DYNA PRESS> 0.00000 -1786.57997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362300 UPDECI: Nonbond update at step 1362320 UPDECI: Nonbond update at step 1362340 UPDECI: Nonbond update at step 1362360 UPDECI: Nonbond update at step 1362380 DYNA> 1362400 2724.80000 -3770.86619 2013.41761 -5784.28381 295.09184 DYNA PROP> 21.44045 -3752.78507 2073.30466 18.08112 3617.89095 DYNA INTERN> 694.07101 951.87319 0.00000 366.24899 330.55261 DYNA EXTERN> -1831.41706 -3724.84620 0.00000 -2570.76635 0.00000 DYNA PRESS> 0.00000 -2411.92730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1362400 2724.80000 -3770.86619 2013.41761 -5784.28381 295.09184 DYNA PROP> 21.44045 -3750.76423 2073.30466 20.10197 3617.89095 DYNA INTERN> 694.07101 951.87319 0.00000 366.24899 330.55261 DYNA EXTERN> -1831.41706 -3724.84620 0.00000 -2570.76635 0.00000 DYNA PRESS> 0.00000 -2411.92730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362400 UPDECI: Nonbond update at step 1362420 UPDECI: Nonbond update at step 1362440 UPDECI: Nonbond update at step 1362460 UPDECI: Nonbond update at step 1362480 DYNA> 1362500 2725.00000 -3771.53929 2093.12002 -5864.65931 306.77324 DYNA PROP> 21.22672 -3751.75480 2151.63571 19.78449 2023.93169 DYNA INTERN> 650.73033 922.79326 0.00000 369.10459 284.22250 DYNA EXTERN> -1833.01460 -3694.48819 0.00000 -2564.00720 0.00000 DYNA PRESS> 0.00000 -1349.28779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362500 UPDECI: Nonbond update at step 1362520 UPDECI: Nonbond update at step 1362540 UPDECI: Nonbond update at step 1362560 UPDECI: Nonbond update at step 1362580 DYNA> 1362600 2725.20000 -3771.31612 2046.15198 -5817.46809 299.88948 DYNA PROP> 21.53292 -3752.71858 2106.13193 18.59754 1854.12566 DYNA INTERN> 709.76756 945.37246 0.00000 365.46732 284.11721 DYNA EXTERN> -1781.49680 -3771.59836 0.00000 -2569.09748 0.00000 DYNA PRESS> 0.00000 -1236.08377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1362600 2725.20000 -3771.31612 2046.15198 -5817.46809 299.88948 DYNA PROP> 21.53292 -3751.35473 2106.13193 19.96138 1854.12566 DYNA INTERN> 709.76756 945.37246 0.00000 365.46732 284.11721 DYNA EXTERN> -1781.49680 -3771.59836 0.00000 -2569.09748 0.00000 DYNA PRESS> 0.00000 -1236.08377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362600 UPDECI: Nonbond update at step 1362620 UPDECI: Nonbond update at step 1362640 UPDECI: Nonbond update at step 1362660 UPDECI: Nonbond update at step 1362680 DYNA> 1362700 2725.40000 -3768.93980 1996.04130 -5764.98110 292.54512 DYNA PROP> 21.84599 -3752.13406 2057.46658 16.80574 2084.23276 DYNA INTERN> 688.79425 972.86530 0.00000 370.12972 301.83876 DYNA EXTERN> -1831.25219 -3698.97769 0.00000 -2568.37925 0.00000 DYNA PRESS> 0.00000 -1389.48851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362700 UPDECI: Nonbond update at step 1362720 UPDECI: Nonbond update at step 1362740 UPDECI: Nonbond update at step 1362760 UPDECI: Nonbond update at step 1362780 DYNA> 1362800 2725.60000 -3770.33410 2080.87807 -5851.21217 304.97902 DYNA PROP> 21.53518 -3751.12147 2140.74206 19.21263 1468.24230 DYNA INTERN> 673.12180 918.58645 0.00000 342.75548 295.45191 DYNA EXTERN> -1832.47216 -3681.88395 0.00000 -2566.77168 0.00000 DYNA PRESS> 0.00000 -978.82820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1362800 2725.60000 -3770.33410 2080.87807 -5851.21217 304.97902 DYNA PROP> 21.53518 -3749.62803 2140.74206 20.70606 1468.24230 DYNA INTERN> 673.12180 918.58645 0.00000 342.75548 295.45191 DYNA EXTERN> -1832.47216 -3681.88395 0.00000 -2566.77168 0.00000 DYNA PRESS> 0.00000 -978.82820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362800 UPDECI: Nonbond update at step 1362820 UPDECI: Nonbond update at step 1362840 UPDECI: Nonbond update at step 1362860 UPDECI: Nonbond update at step 1362880 DYNA> 1362900 2725.80000 -3769.37456 2021.41141 -5790.78597 296.26343 DYNA PROP> 21.58228 -3750.78238 2081.74574 18.59219 1842.09111 DYNA INTERN> 681.45027 950.14264 0.00000 373.51713 285.17958 DYNA EXTERN> -1790.02980 -3738.14699 0.00000 -2552.89880 0.00000 DYNA PRESS> 0.00000 -1228.06074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1362900 UPDECI: Nonbond update at step 1362920 UPDECI: Nonbond update at step 1362940 UPDECI: Nonbond update at step 1362960 UPDECI: Nonbond update at step 1362980 DYNA> 1363000 2726.00000 -3768.37278 2013.65350 -5782.02628 295.12641 DYNA PROP> 21.64759 -3749.93538 2074.31882 18.43739 1094.21054 DYNA INTERN> 689.13355 927.54143 0.00000 388.22521 319.90902 DYNA EXTERN> -1825.58400 -3729.72860 0.00000 -2551.52289 0.00000 DYNA PRESS> 0.00000 -729.47369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2726.00000 -3771.44143 2042.85463 -5814.29607 299.40621 AVER PROP> 21.40068 -3751.84821 2101.64556 19.59322 2156.78905 AVER INTERN> 678.40457 934.88640 0.00000 371.18514 304.44744 AVER EXTERN> -1829.42426 -3711.12202 0.00000 -2562.67333 0.00000 AVER PRESS> 0.00000 -1437.85937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2726.00000 1.26294 24.69139 25.49419 3.61884 FLUC PROP> 0.20741 0.78425 24.02952 1.14468 765.87965 FLUC INTERN> 16.76759 19.79776 0.00000 12.34561 11.72644 FLUC EXTERN> 19.92060 19.74842 0.00000 9.42248 0.00000 FLUC PRESS> 0.00000 510.58643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03999346E-03 2.03999346E-03 E AT STEP 0 : -3752.8692 -3752.8692 CORR. COEFFICIENT : 0.75090477 0.75090477 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1363000 2726.00000 -3768.37278 2013.65350 -5782.02628 295.12641 DYNA PROP> 21.64759 -3750.61580 2074.31882 17.75698 1094.21054 DYNA INTERN> 689.13355 927.54143 0.00000 388.22521 319.90902 DYNA EXTERN> -1825.58400 -3729.72860 0.00000 -2551.52289 0.00000 DYNA PRESS> 0.00000 -729.47369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363000 UPDECI: Nonbond update at step 1363020 UPDECI: Nonbond update at step 1363040 UPDECI: Nonbond update at step 1363060 UPDECI: Nonbond update at step 1363080 DYNA> 1363100 2726.20000 -3770.59502 2062.34539 -5832.94041 302.26283 DYNA PROP> 21.05026 -3749.46887 2120.07348 21.12615 2742.82783 DYNA INTERN> 652.70532 978.41465 0.00000 350.06061 305.39113 DYNA EXTERN> -1830.78770 -3748.25928 0.00000 -2540.46514 0.00000 DYNA PRESS> 0.00000 -1828.55189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363100 UPDECI: Nonbond update at step 1363120 UPDECI: Nonbond update at step 1363140 UPDECI: Nonbond update at step 1363160 UPDECI: Nonbond update at step 1363180 DYNA> 1363200 2726.40000 -3772.02515 2058.26237 -5830.28752 301.66441 DYNA PROP> 21.01574 -3750.09903 2114.70926 21.92612 1647.56684 DYNA INTERN> 696.19156 934.00427 0.00000 374.42801 304.08574 DYNA EXTERN> -1894.82963 -3708.96649 0.00000 -2535.20099 0.00000 DYNA PRESS> 0.00000 -1098.37790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1363200 2726.40000 -3772.02515 2058.26237 -5830.28752 301.66441 DYNA PROP> 21.01574 -3751.27779 2114.70926 20.74736 1647.56684 DYNA INTERN> 696.19156 934.00427 0.00000 374.42801 304.08574 DYNA EXTERN> -1894.82963 -3708.96649 0.00000 -2535.20099 0.00000 DYNA PRESS> 0.00000 -1098.37790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363200 UPDECI: Nonbond update at step 1363220 UPDECI: Nonbond update at step 1363240 UPDECI: Nonbond update at step 1363260 UPDECI: Nonbond update at step 1363280 DYNA> 1363300 2726.60000 -3769.28022 2029.79746 -5799.07768 297.49251 DYNA PROP> 21.36239 -3750.39939 2088.71208 18.88083 1948.22293 DYNA INTERN> 636.30955 978.81961 0.00000 378.07852 314.52558 DYNA EXTERN> -1851.20154 -3718.78821 0.00000 -2536.82119 0.00000 DYNA PRESS> 0.00000 -1298.81529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363300 UPDECI: Nonbond update at step 1363320 UPDECI: Nonbond update at step 1363340 UPDECI: Nonbond update at step 1363360 UPDECI: Nonbond update at step 1363380 DYNA> 1363400 2726.80000 -3770.40105 2022.89819 -5793.29924 296.48134 DYNA PROP> 21.49269 -3750.77669 2081.83476 19.62436 1897.75214 DYNA INTERN> 681.22116 902.06155 0.00000 372.64226 342.82108 DYNA EXTERN> -1829.09509 -3724.14087 0.00000 -2538.80933 0.00000 DYNA PRESS> 0.00000 -1265.16809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1363400 2726.80000 -3770.40105 2022.89819 -5793.29924 296.48134 DYNA PROP> 21.49269 -3749.37852 2081.83476 21.02253 1897.75214 DYNA INTERN> 681.22116 902.06155 0.00000 372.64226 342.82108 DYNA EXTERN> -1829.09509 -3724.14087 0.00000 -2538.80933 0.00000 DYNA PRESS> 0.00000 -1265.16809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363400 UPDECI: Nonbond update at step 1363420 UPDECI: Nonbond update at step 1363440 UPDECI: Nonbond update at step 1363460 UPDECI: Nonbond update at step 1363480 DYNA> 1363500 2727.00000 -3770.31182 2054.91377 -5825.22560 301.17363 DYNA PROP> 21.61991 -3750.95275 2114.02672 19.35907 2283.82788 DYNA INTERN> 690.09386 938.58633 0.00000 373.03321 316.99701 DYNA EXTERN> -1853.18559 -3743.43448 0.00000 -2547.31593 0.00000 DYNA PRESS> 0.00000 -1522.55192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363500 UPDECI: Nonbond update at step 1363520 UPDECI: Nonbond update at step 1363540 UPDECI: Nonbond update at step 1363560 UPDECI: Nonbond update at step 1363580 DYNA> 1363600 2727.20000 -3770.13964 2028.65161 -5798.79125 297.32457 DYNA PROP> 21.60280 -3751.03080 2088.33679 19.10884 2328.17602 DYNA INTERN> 680.07920 946.76747 0.00000 355.73122 318.00867 DYNA EXTERN> -1797.40536 -3756.85056 0.00000 -2545.12189 0.00000 DYNA PRESS> 0.00000 -1552.11734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1363600 2727.20000 -3770.13964 2028.65161 -5798.79125 297.32457 DYNA PROP> 21.60280 -3754.23410 2088.33679 15.90554 2328.17602 DYNA INTERN> 680.07920 946.76747 0.00000 355.73122 318.00867 DYNA EXTERN> -1797.40536 -3756.85056 0.00000 -2545.12189 0.00000 DYNA PRESS> 0.00000 -1552.11734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363600 UPDECI: Nonbond update at step 1363620 UPDECI: Nonbond update at step 1363640 UPDECI: Nonbond update at step 1363660 UPDECI: Nonbond update at step 1363680 DYNA> 1363700 2727.40000 -3770.09893 2046.46161 -5816.56054 299.93486 DYNA PROP> 21.66305 -3749.98899 2106.20230 20.10994 3632.14022 DYNA INTERN> 708.34421 946.74473 0.00000 382.20856 303.90547 DYNA EXTERN> -1879.56590 -3729.41569 0.00000 -2548.78193 0.00000 DYNA PRESS> 0.00000 -2421.42682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363700 UPDECI: Nonbond update at step 1363720 UPDECI: Nonbond update at step 1363740 UPDECI: Nonbond update at step 1363760 UPDECI: Nonbond update at step 1363780 DYNA> 1363800 2727.60000 -3767.94098 2026.21674 -5794.15772 296.96771 DYNA PROP> 22.03397 -3749.05910 2088.02519 18.88188 740.96219 DYNA INTERN> 712.09966 922.84490 0.00000 356.53539 318.79332 DYNA EXTERN> -1822.79803 -3738.48216 0.00000 -2543.15080 0.00000 DYNA PRESS> 0.00000 -493.97479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1363800 2727.60000 -3767.94098 2026.21674 -5794.15772 296.96771 DYNA PROP> 22.03397 -3747.57082 2088.02519 20.37016 740.96219 DYNA INTERN> 712.09966 922.84490 0.00000 356.53539 318.79332 DYNA EXTERN> -1822.79803 -3738.48216 0.00000 -2543.15080 0.00000 DYNA PRESS> 0.00000 -493.97479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363800 UPDECI: Nonbond update at step 1363820 UPDECI: Nonbond update at step 1363840 UPDECI: Nonbond update at step 1363860 UPDECI: Nonbond update at step 1363880 DYNA> 1363900 2727.80000 -3771.19437 2031.32295 -5802.51733 297.71609 DYNA PROP> 21.36698 -3748.98656 2090.34463 22.20781 2286.55559 DYNA INTERN> 679.28365 931.79000 0.00000 378.55613 304.16755 DYNA EXTERN> -1821.72166 -3733.82143 0.00000 -2540.77157 0.00000 DYNA PRESS> 0.00000 -1524.37039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1363900 UPDECI: Nonbond update at step 1363920 UPDECI: Nonbond update at step 1363940 UPDECI: Nonbond update at step 1363960 UPDECI: Nonbond update at step 1363980 DYNA> 1364000 2728.00000 -3770.18451 2047.89929 -5818.08380 300.14557 DYNA PROP> 21.70814 -3749.47481 2108.07294 20.70970 2632.71138 DYNA INTERN> 669.81795 954.56160 0.00000 365.24338 314.41847 DYNA EXTERN> -1846.93954 -3733.16621 0.00000 -2542.01944 0.00000 DYNA PRESS> 0.00000 -1755.14092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2728.00000 -3769.85319 2048.71701 -5818.57021 300.26541 AVER PROP> 21.54067 -3750.03946 2108.14982 19.81374 2045.60198 AVER INTERN> 688.20846 938.74648 0.00000 367.04134 307.90904 AVER EXTERN> -1845.51025 -3732.28473 0.00000 -2542.68054 0.00000 AVER PRESS> 0.00000 -1363.73465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2728.00000 1.17257 25.72013 26.45384 3.76961 FLUC PROP> 0.26111 0.68048 24.93121 1.17975 882.07600 FLUC INTERN> 18.86736 22.57908 0.00000 11.09503 12.18023 FLUC EXTERN> 18.95661 14.26008 0.00000 7.07186 0.00000 FLUC PRESS> 0.00000 588.05067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.45828028E-04 7.45828028E-04 E AT STEP 0 : -3750.4127 -3750.4127 CORR. COEFFICIENT : 0.31639600 0.31639600 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1364000 2728.00000 -3770.18451 2047.89929 -5818.08380 300.14557 DYNA PROP> 21.70814 -3746.48456 2108.07294 23.69995 2632.71138 DYNA INTERN> 669.81795 954.56160 0.00000 365.24338 314.41847 DYNA EXTERN> -1846.93954 -3733.16621 0.00000 -2542.01944 0.00000 DYNA PRESS> 0.00000 -1755.14092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364000 UPDECI: Nonbond update at step 1364020 UPDECI: Nonbond update at step 1364040 UPDECI: Nonbond update at step 1364060 UPDECI: Nonbond update at step 1364080 DYNA> 1364100 2728.20000 -3770.98006 2057.83702 -5828.81708 301.60207 DYNA PROP> 21.73542 -3750.40521 2118.50541 20.57485 960.97092 DYNA INTERN> 676.86115 937.69999 0.00000 377.17251 310.61361 DYNA EXTERN> -1875.06888 -3696.57488 0.00000 -2559.52058 0.00000 DYNA PRESS> 0.00000 -640.64728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364100 UPDECI: Nonbond update at step 1364120 UPDECI: Nonbond update at step 1364140 UPDECI: Nonbond update at step 1364160 UPDECI: Nonbond update at step 1364180 DYNA> 1364200 2728.40000 -3771.52731 2030.01165 -5801.53895 297.52391 DYNA PROP> 21.60398 -3749.54955 2090.02899 21.97776 2817.69335 DYNA INTERN> 689.16346 961.60735 0.00000 378.33440 309.68523 DYNA EXTERN> -1865.89968 -3721.11157 0.00000 -2553.31815 0.00000 DYNA PRESS> 0.00000 -1878.46223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1364200 2728.40000 -3771.52731 2030.01165 -5801.53895 297.52391 DYNA PROP> 21.60398 -3751.34011 2090.02899 20.18720 2817.69335 DYNA INTERN> 689.16346 961.60735 0.00000 378.33440 309.68523 DYNA EXTERN> -1865.89968 -3721.11157 0.00000 -2553.31815 0.00000 DYNA PRESS> 0.00000 -1878.46223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364200 UPDECI: Nonbond update at step 1364220 UPDECI: Nonbond update at step 1364240 UPDECI: Nonbond update at step 1364260 UPDECI: Nonbond update at step 1364280 DYNA> 1364300 2728.60000 -3769.04508 2026.10014 -5795.14522 296.95062 DYNA PROP> 22.00990 -3749.61374 2088.38928 19.43135 1644.05385 DYNA INTERN> 707.61414 930.97132 0.00000 372.69386 306.75007 DYNA EXTERN> -1842.30972 -3726.01288 0.00000 -2544.85201 0.00000 DYNA PRESS> 0.00000 -1096.03590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364300 UPDECI: Nonbond update at step 1364320 UPDECI: Nonbond update at step 1364340 UPDECI: Nonbond update at step 1364360 UPDECI: Nonbond update at step 1364380 DYNA> 1364400 2728.80000 -3769.18724 2042.86605 -5812.05329 299.40788 DYNA PROP> 21.98436 -3749.43933 2105.35926 19.74791 2027.70970 DYNA INTERN> 688.94706 964.75533 0.00000 352.87661 308.24779 DYNA EXTERN> -1847.24129 -3732.74235 0.00000 -2546.89644 0.00000 DYNA PRESS> 0.00000 -1351.80646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1364400 2728.80000 -3769.18724 2042.86605 -5812.05329 299.40788 DYNA PROP> 21.98436 -3736.27638 2105.35926 32.91086 2027.70970 DYNA INTERN> 688.94706 964.75533 0.00000 352.87661 308.24779 DYNA EXTERN> -1847.24129 -3732.74235 0.00000 -2546.89644 0.00000 DYNA PRESS> 0.00000 -1351.80646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364400 UPDECI: Nonbond update at step 1364420 UPDECI: Nonbond update at step 1364440 UPDECI: Nonbond update at step 1364460 UPDECI: Nonbond update at step 1364480 DYNA> 1364500 2729.00000 -3769.06407 2069.57338 -5838.63745 303.32218 DYNA PROP> 21.91028 -3749.22269 2131.63571 19.84138 2304.52721 DYNA INTERN> 681.35469 933.59962 0.00000 396.79523 291.53627 DYNA EXTERN> -1869.04947 -3752.93616 0.00000 -2519.93762 0.00000 DYNA PRESS> 0.00000 -1536.35148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364500 UPDECI: Nonbond update at step 1364520 UPDECI: Nonbond update at step 1364540 UPDECI: Nonbond update at step 1364560 UPDECI: Nonbond update at step 1364580 DYNA> 1364600 2729.20000 -3768.96364 2052.48196 -5821.44560 300.81721 DYNA PROP> 21.68746 -3749.08942 2113.81703 19.87423 2684.75613 DYNA INTERN> 697.40528 940.35599 0.00000 375.84305 315.88097 DYNA EXTERN> -1870.19213 -3759.45218 0.00000 -2521.28658 0.00000 DYNA PRESS> 0.00000 -1789.83742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1364600 2729.20000 -3768.96364 2052.48196 -5821.44560 300.81721 DYNA PROP> 21.68746 -3751.14575 2113.81703 17.81789 2684.75613 DYNA INTERN> 697.40528 940.35599 0.00000 375.84305 315.88097 DYNA EXTERN> -1870.19213 -3759.45218 0.00000 -2521.28658 0.00000 DYNA PRESS> 0.00000 -1789.83742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364600 UPDECI: Nonbond update at step 1364620 UPDECI: Nonbond update at step 1364640 UPDECI: Nonbond update at step 1364660 UPDECI: Nonbond update at step 1364680 DYNA> 1364700 2729.40000 -3770.92825 2108.06228 -5878.99053 308.96321 DYNA PROP> 21.58557 -3749.01687 2168.19690 21.91138 1866.57681 DYNA INTERN> 676.55669 933.21301 0.00000 355.31603 299.58661 DYNA EXTERN> -1863.36175 -3751.52669 0.00000 -2528.77443 0.00000 DYNA PRESS> 0.00000 -1244.38454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364700 UPDECI: Nonbond update at step 1364720 UPDECI: Nonbond update at step 1364740 UPDECI: Nonbond update at step 1364760 UPDECI: Nonbond update at step 1364780 DYNA> 1364800 2729.60000 -3769.57601 2084.06305 -5853.63906 305.44582 DYNA PROP> 21.87206 -3748.79688 2145.35037 20.77913 1679.06245 DYNA INTERN> 698.99727 961.96786 0.00000 359.77650 282.77504 DYNA EXTERN> -1856.84675 -3776.91242 0.00000 -2523.39656 0.00000 DYNA PRESS> 0.00000 -1119.37497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99148 OLD TEMPERATURE - 305.4458 NEW TEMPERATURE - 300.2606 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755512E-02 55.272176 VELOCITY : 6.13803477E-14 -8.00390502E-14 9.04483670E-05 ANGULAR MOMENTUM : 0.99363679 -11.982167 -3.23497220E-08 KINETIC ENERGY : 1.15924573E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1364800 2729.60000 -3804.95471 2048.68435 -5853.63906 300.26063 DYNA PROP> 21.87206 -3784.52999 2109.96272 20.42472 1674.72167 DYNA INTERN> 698.99727 961.96786 0.00000 359.77650 282.77504 DYNA EXTERN> -1856.84675 -3776.91242 0.00000 -2523.39656 0.00000 DYNA PRESS> 0.00000 -1116.48111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364800 UPDECI: Nonbond update at step 1364820 UPDECI: Nonbond update at step 1364840 UPDECI: Nonbond update at step 1364860 UPDECI: Nonbond update at step 1364880 DYNA> 1364900 2729.80000 -3803.78389 2016.68020 -5820.46409 295.57001 DYNA PROP> 22.07572 -3784.66700 2078.58137 19.11689 1630.96458 DYNA INTERN> 683.20233 984.30778 0.00000 371.24431 316.99898 DYNA EXTERN> -1867.59689 -3787.43253 0.00000 -2521.18806 0.00000 DYNA PRESS> 0.00000 -1087.30972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1364900 UPDECI: Nonbond update at step 1364920 UPDECI: Nonbond update at step 1364940 UPDECI: Nonbond update at step 1364960 UPDECI: Nonbond update at step 1364980 DYNA> 1365000 2730.00000 -3804.30078 2007.89046 -5812.19124 294.28177 DYNA PROP> 21.78698 -3784.51073 2068.56510 19.79005 554.46316 DYNA INTERN> 683.96415 923.87821 0.00000 377.31621 309.51631 DYNA EXTERN> -1845.32879 -3740.68266 0.00000 -2520.85467 0.00000 DYNA PRESS> 0.00000 -369.64211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2730.00000 -3776.81544 2050.65953 -5827.47497 300.55011 AVER PROP> 21.80625 -3756.41390 2111.87415 20.40154 2058.88516 AVER INTERN> 694.14196 936.98559 0.00000 368.76061 304.17570 AVER EXTERN> -1859.98792 -3737.80436 0.00000 -2533.74655 0.00000 AVER PRESS> 0.00000 -1372.59011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2730.00000 14.01641 26.42501 28.65577 3.87292 FLUC PROP> 0.22523 14.04944 25.83861 1.23292 818.60831 FLUC INTERN> 19.43865 20.59898 0.00000 12.19412 11.89958 FLUC EXTERN> 17.58071 22.11515 0.00000 14.19870 0.00000 FLUC PRESS> 0.00000 545.73887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.26378136E-02 -3.26378136E-02 E AT STEP 0 : -3740.0787 -3740.0787 CORR. COEFFICIENT : -0.67061193 -0.67061193 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1365000 2730.00000 -3804.30078 2007.89046 -5812.19124 294.28177 DYNA PROP> 21.78698 -3788.68029 2068.56510 15.62049 554.46316 DYNA INTERN> 683.96415 923.87821 0.00000 377.31621 309.51631 DYNA EXTERN> -1845.32879 -3740.68266 0.00000 -2520.85467 0.00000 DYNA PRESS> 0.00000 -369.64211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365000 UPDECI: Nonbond update at step 1365020 UPDECI: Nonbond update at step 1365040 UPDECI: Nonbond update at step 1365060 UPDECI: Nonbond update at step 1365080 DYNA> 1365100 2730.20000 -3803.50708 2002.47617 -5805.98325 293.48823 DYNA PROP> 21.93579 -3784.70376 2064.20963 18.80332 2759.17127 DYNA INTERN> 710.18232 942.49745 0.00000 366.70156 328.89206 DYNA EXTERN> -1858.15634 -3768.68065 0.00000 -2527.41965 0.00000 DYNA PRESS> 0.00000 -1839.44752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365100 UPDECI: Nonbond update at step 1365120 UPDECI: Nonbond update at step 1365140 UPDECI: Nonbond update at step 1365160 UPDECI: Nonbond update at step 1365180 DYNA> 1365200 2730.40000 -3806.25936 2018.67921 -5824.93857 295.86299 DYNA PROP> 21.75465 -3785.63501 2078.32388 20.62435 3441.88646 DYNA INTERN> 693.21887 912.52956 0.00000 363.76747 314.98451 DYNA EXTERN> -1855.03727 -3701.80194 0.00000 -2552.59978 0.00000 DYNA PRESS> 0.00000 -2294.59098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1365200 2730.40000 -3806.25936 2018.67921 -5824.93857 295.86299 DYNA PROP> 21.75465 -3781.19811 2078.32388 25.06124 3441.88646 DYNA INTERN> 693.21887 912.52956 0.00000 363.76747 314.98451 DYNA EXTERN> -1855.03727 -3701.80194 0.00000 -2552.59978 0.00000 DYNA PRESS> 0.00000 -2294.59098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365200 UPDECI: Nonbond update at step 1365220 UPDECI: Nonbond update at step 1365240 UPDECI: Nonbond update at step 1365260 UPDECI: Nonbond update at step 1365280 DYNA> 1365300 2730.60000 -3803.93188 2018.63961 -5822.57149 295.85719 DYNA PROP> 21.59905 -3784.33438 2078.82484 19.59751 1774.40820 DYNA INTERN> 694.16448 929.73680 0.00000 367.96336 302.57040 DYNA EXTERN> -1870.75240 -3699.33300 0.00000 -2546.92114 0.00000 DYNA PRESS> 0.00000 -1182.93880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365300 UPDECI: Nonbond update at step 1365320 UPDECI: Nonbond update at step 1365340 UPDECI: Nonbond update at step 1365360 UPDECI: Nonbond update at step 1365380 DYNA> 1365400 2730.80000 -3803.43986 2025.15009 -5828.58995 296.81138 DYNA PROP> 21.86887 -3784.02506 2085.48656 19.41480 2038.45867 DYNA INTERN> 709.70208 910.12846 0.00000 358.88462 298.07307 DYNA EXTERN> -1839.06188 -3725.40943 0.00000 -2540.90688 0.00000 DYNA PRESS> 0.00000 -1358.97245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1365400 2730.80000 -3803.43986 2025.15009 -5828.58995 296.81138 DYNA PROP> 21.86887 -3783.47960 2085.48656 19.96027 2038.45867 DYNA INTERN> 709.70208 910.12846 0.00000 358.88462 298.07307 DYNA EXTERN> -1839.06188 -3725.40943 0.00000 -2540.90688 0.00000 DYNA PRESS> 0.00000 -1358.97245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365400 UPDECI: Nonbond update at step 1365420 UPDECI: Nonbond update at step 1365440 UPDECI: Nonbond update at step 1365460 UPDECI: Nonbond update at step 1365480 DYNA> 1365500 2731.00000 -3803.00881 2024.51349 -5827.52230 296.71808 DYNA PROP> 21.60756 -3783.22095 2083.92197 19.78786 2745.01243 DYNA INTERN> 699.72237 918.47146 0.00000 363.94242 309.54071 DYNA EXTERN> -1868.27641 -3725.98430 0.00000 -2524.93855 0.00000 DYNA PRESS> 0.00000 -1830.00829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365500 UPDECI: Nonbond update at step 1365520 UPDECI: Nonbond update at step 1365540 UPDECI: Nonbond update at step 1365560 UPDECI: Nonbond update at step 1365580 DYNA> 1365600 2731.20000 -3801.79876 2022.59165 -5824.39041 296.43641 DYNA PROP> 21.83488 -3783.55181 2083.76990 18.24695 1299.45323 DYNA INTERN> 699.08019 920.52806 0.00000 362.16387 319.96709 DYNA EXTERN> -1868.44695 -3718.10694 0.00000 -2539.57573 0.00000 DYNA PRESS> 0.00000 -866.30215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1365600 2731.20000 -3801.79876 2022.59165 -5824.39041 296.43641 DYNA PROP> 21.83488 -3779.46552 2083.76990 22.33324 1299.45323 DYNA INTERN> 699.08019 920.52806 0.00000 362.16387 319.96709 DYNA EXTERN> -1868.44695 -3718.10694 0.00000 -2539.57573 0.00000 DYNA PRESS> 0.00000 -866.30215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365600 UPDECI: Nonbond update at step 1365620 UPDECI: Nonbond update at step 1365640 UPDECI: Nonbond update at step 1365660 UPDECI: Nonbond update at step 1365680 DYNA> 1365700 2731.40000 -3804.39089 2038.36041 -5842.75130 298.74752 DYNA PROP> 21.55783 -3784.43939 2097.56114 19.95151 1062.86201 DYNA INTERN> 680.02524 925.60184 0.00000 346.45317 290.75147 DYNA EXTERN> -1834.50295 -3718.00780 0.00000 -2533.07228 0.00000 DYNA PRESS> 0.00000 -708.57468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365700 UPDECI: Nonbond update at step 1365720 UPDECI: Nonbond update at step 1365740 UPDECI: Nonbond update at step 1365760 UPDECI: Nonbond update at step 1365780 DYNA> 1365800 2731.60000 -3803.71395 2036.56488 -5840.27883 298.48437 DYNA PROP> 21.90673 -3784.64252 2097.05301 19.07143 3879.54234 DYNA INTERN> 723.68860 932.54070 0.00000 357.36748 299.57080 DYNA EXTERN> -1893.79433 -3719.09628 0.00000 -2540.55580 0.00000 DYNA PRESS> 0.00000 -2586.36156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1365800 2731.60000 -3803.71395 2036.56488 -5840.27883 298.48437 DYNA PROP> 21.90673 -3781.04502 2097.05301 22.66893 3879.54234 DYNA INTERN> 723.68860 932.54070 0.00000 357.36748 299.57080 DYNA EXTERN> -1893.79433 -3719.09628 0.00000 -2540.55580 0.00000 DYNA PRESS> 0.00000 -2586.36156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365800 UPDECI: Nonbond update at step 1365820 UPDECI: Nonbond update at step 1365840 UPDECI: Nonbond update at step 1365860 UPDECI: Nonbond update at step 1365880 DYNA> 1365900 2731.80000 -3804.13768 2032.15458 -5836.29226 297.83798 DYNA PROP> 21.84806 -3783.78389 2092.13697 20.35379 2526.83245 DYNA INTERN> 720.46240 867.76686 0.00000 374.42906 316.17567 DYNA EXTERN> -1837.57752 -3753.27358 0.00000 -2524.27516 0.00000 DYNA PRESS> 0.00000 -1684.55496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1365900 UPDECI: Nonbond update at step 1365920 UPDECI: Nonbond update at step 1365940 UPDECI: Nonbond update at step 1365960 UPDECI: Nonbond update at step 1365980 DYNA> 1366000 2732.00000 -3802.15043 1996.96371 -5799.11414 292.68031 DYNA PROP> 21.97004 -3783.36492 2058.09775 18.78551 2203.76791 DYNA INTERN> 690.69906 950.23905 0.00000 368.45349 322.10026 DYNA EXTERN> -1866.67879 -3740.63066 0.00000 -2523.29656 0.00000 DYNA PRESS> 0.00000 -1469.17860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2732.00000 -3804.16205 2028.74127 -5832.90332 297.33772 AVER PROP> 21.66997 -3784.19064 2088.64605 19.97141 2165.73811 AVER INTERN> 688.86688 923.55531 0.00000 366.76462 306.63377 AVER EXTERN> -1857.88163 -3725.13519 0.00000 -2535.70708 0.00000 AVER PRESS> 0.00000 -1443.82541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2732.00000 1.27864 24.66453 25.21460 3.61490 FLUC PROP> 0.22099 0.65828 24.07795 1.16036 822.87056 FLUC INTERN> 19.44762 19.66206 0.00000 12.28300 12.34214 FLUC EXTERN> 19.77248 25.95783 0.00000 10.93710 0.00000 FLUC PRESS> 0.00000 548.58037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.33219676E-03 1.33219676E-03 E AT STEP 0 : -3784.8574 -3784.8574 CORR. COEFFICIENT : 0.58420399 0.58420399 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1366000 2732.00000 -3802.15043 1996.96371 -5799.11414 292.68031 DYNA PROP> 21.97004 -3774.30117 2058.09775 27.84926 2203.76791 DYNA INTERN> 690.69906 950.23905 0.00000 368.45349 322.10026 DYNA EXTERN> -1866.67879 -3740.63066 0.00000 -2523.29656 0.00000 DYNA PRESS> 0.00000 -1469.17860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366000 UPDECI: Nonbond update at step 1366020 UPDECI: Nonbond update at step 1366040 UPDECI: Nonbond update at step 1366060 UPDECI: Nonbond update at step 1366080 DYNA> 1366100 2732.20000 -3803.44908 2052.04973 -5855.49881 300.75387 DYNA PROP> 21.67082 -3782.82432 2111.27798 20.62476 2164.94736 DYNA INTERN> 669.76903 921.01982 0.00000 381.76636 315.13670 DYNA EXTERN> -1890.37283 -3732.37542 0.00000 -2520.44246 0.00000 DYNA PRESS> 0.00000 -1443.29824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366100 UPDECI: Nonbond update at step 1366120 UPDECI: Nonbond update at step 1366140 UPDECI: Nonbond update at step 1366160 UPDECI: Nonbond update at step 1366180 DYNA> 1366200 2732.40000 -3802.27325 2037.18977 -5839.46301 298.57595 DYNA PROP> 21.72726 -3782.11056 2096.78162 20.16269 1844.09207 DYNA INTERN> 682.39905 908.58627 0.00000 395.92066 294.46743 DYNA EXTERN> -1832.82794 -3773.06555 0.00000 -2514.94294 0.00000 DYNA PRESS> 0.00000 -1229.39471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1366200 2732.40000 -3802.27325 2037.18977 -5839.46301 298.57595 DYNA PROP> 21.72726 -3777.60784 2096.78162 24.66541 1844.09207 DYNA INTERN> 682.39905 908.58627 0.00000 395.92066 294.46743 DYNA EXTERN> -1832.82794 -3773.06555 0.00000 -2514.94294 0.00000 DYNA PRESS> 0.00000 -1229.39471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366200 UPDECI: Nonbond update at step 1366220 UPDECI: Nonbond update at step 1366240 UPDECI: Nonbond update at step 1366260 UPDECI: Nonbond update at step 1366280 DYNA> 1366300 2732.60000 -3800.74354 2002.46588 -5803.20941 293.48672 DYNA PROP> 22.11185 -3783.02901 2064.63739 17.71452 2395.67860 DYNA INTERN> 716.72138 914.87451 0.00000 382.42971 319.56731 DYNA EXTERN> -1879.02358 -3729.14196 0.00000 -2528.63678 0.00000 DYNA PRESS> 0.00000 -1597.11907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366300 UPDECI: Nonbond update at step 1366320 UPDECI: Nonbond update at step 1366340 UPDECI: Nonbond update at step 1366360 UPDECI: Nonbond update at step 1366380 DYNA> 1366400 2732.80000 -3804.29101 2025.14278 -5829.43379 296.81031 DYNA PROP> 21.80675 -3783.34395 2084.71324 20.94706 746.93744 DYNA INTERN> 688.55999 907.05518 0.00000 368.93329 309.83977 DYNA EXTERN> -1878.16497 -3705.51227 0.00000 -2520.14478 0.00000 DYNA PRESS> 0.00000 -497.95829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1366400 2732.80000 -3804.29101 2025.14278 -5829.43379 296.81031 DYNA PROP> 21.80675 -3782.37967 2084.71324 21.91133 746.93744 DYNA INTERN> 688.55999 907.05518 0.00000 368.93329 309.83977 DYNA EXTERN> -1878.16497 -3705.51227 0.00000 -2520.14478 0.00000 DYNA PRESS> 0.00000 -497.95829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366400 UPDECI: Nonbond update at step 1366420 UPDECI: Nonbond update at step 1366440 UPDECI: Nonbond update at step 1366460 UPDECI: Nonbond update at step 1366480 DYNA> 1366500 2733.00000 -3802.84980 2029.03365 -5831.88345 297.38057 DYNA PROP> 21.76942 -3783.67770 2089.78098 19.17211 2432.06592 DYNA INTERN> 685.31922 933.64441 0.00000 380.18815 319.68342 DYNA EXTERN> -1916.15526 -3705.64555 0.00000 -2528.91783 0.00000 DYNA PRESS> 0.00000 -1621.37728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366500 UPDECI: Nonbond update at step 1366520 UPDECI: Nonbond update at step 1366540 UPDECI: Nonbond update at step 1366560 UPDECI: Nonbond update at step 1366580 DYNA> 1366600 2733.20000 -3805.15763 2071.20518 -5876.36281 303.56134 DYNA PROP> 20.95258 -3783.79676 2129.26963 21.36087 1472.74432 DYNA INTERN> 646.16487 924.11167 0.00000 363.58349 293.91561 DYNA EXTERN> -1858.56617 -3703.89201 0.00000 -2541.68029 0.00000 DYNA PRESS> 0.00000 -981.82955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1366600 2733.20000 -3805.15763 2071.20518 -5876.36281 303.56134 DYNA PROP> 20.95258 -3788.73847 2129.26963 16.41916 1472.74432 DYNA INTERN> 646.16487 924.11167 0.00000 363.58349 293.91561 DYNA EXTERN> -1858.56617 -3703.89201 0.00000 -2541.68029 0.00000 DYNA PRESS> 0.00000 -981.82955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366600 UPDECI: Nonbond update at step 1366620 UPDECI: Nonbond update at step 1366640 UPDECI: Nonbond update at step 1366660 UPDECI: Nonbond update at step 1366680 DYNA> 1366700 2733.40000 -3803.16210 2001.25224 -5804.41434 293.30885 DYNA PROP> 21.84284 -3784.60925 2062.19111 18.55285 2041.76046 DYNA INTERN> 703.62531 919.63486 0.00000 379.61286 279.57091 DYNA EXTERN> -1865.08064 -3685.94643 0.00000 -2535.83121 0.00000 DYNA PRESS> 0.00000 -1361.17364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366700 UPDECI: Nonbond update at step 1366720 UPDECI: Nonbond update at step 1366740 UPDECI: Nonbond update at step 1366760 UPDECI: Nonbond update at step 1366780 DYNA> 1366800 2733.60000 -3802.67478 2029.65294 -5832.32772 297.47133 DYNA PROP> 21.70006 -3783.82125 2090.40470 18.85353 3411.62442 DYNA INTERN> 693.23084 932.46169 0.00000 383.13711 321.38393 DYNA EXTERN> -1887.84046 -3730.24067 0.00000 -2544.46016 0.00000 DYNA PRESS> 0.00000 -2274.41628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1366800 2733.60000 -3802.67478 2029.65294 -5832.32772 297.47133 DYNA PROP> 21.70006 -3783.15826 2090.40470 19.51652 3411.62442 DYNA INTERN> 693.23084 932.46169 0.00000 383.13711 321.38393 DYNA EXTERN> -1887.84046 -3730.24067 0.00000 -2544.46016 0.00000 DYNA PRESS> 0.00000 -2274.41628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366800 UPDECI: Nonbond update at step 1366820 UPDECI: Nonbond update at step 1366840 UPDECI: Nonbond update at step 1366860 UPDECI: Nonbond update at step 1366880 DYNA> 1366900 2733.80000 -3802.15610 2008.18294 -5810.33904 294.32463 DYNA PROP> 21.61348 -3782.94668 2068.36180 19.20942 1302.25467 DYNA INTERN> 675.20612 937.04581 0.00000 375.43425 302.19614 DYNA EXTERN> -1843.53903 -3714.22426 0.00000 -2542.45807 0.00000 DYNA PRESS> 0.00000 -868.16978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1366900 UPDECI: Nonbond update at step 1366920 UPDECI: Nonbond update at step 1366940 UPDECI: Nonbond update at step 1366960 UPDECI: Nonbond update at step 1366980 DYNA> 1367000 2734.00000 -3804.40726 2057.79717 -5862.20443 301.59623 DYNA PROP> 21.18934 -3782.79308 2115.51933 21.61418 2060.82239 DYNA INTERN> 688.98960 903.89493 0.00000 381.09900 290.35651 DYNA EXTERN> -1872.70057 -3718.40487 0.00000 -2535.43903 0.00000 DYNA PRESS> 0.00000 -1373.88159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2734.00000 -3803.14156 2030.51448 -5833.65604 297.59760 AVER PROP> 21.60984 -3783.21743 2090.29050 19.92413 2101.64230 AVER INTERN> 683.86611 925.19514 0.00000 374.72781 305.32935 AVER EXTERN> -1870.58673 -3720.42556 0.00000 -2531.76215 0.00000 AVER PRESS> 0.00000 -1401.09486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2734.00000 1.27962 24.50564 25.21245 3.59161 FLUC PROP> 0.23487 0.68395 23.83827 1.21685 774.59414 FLUC INTERN> 17.71086 18.76513 0.00000 10.95179 12.37247 FLUC EXTERN> 20.22193 17.72640 0.00000 8.70662 0.00000 FLUC PRESS> 0.00000 516.39609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.02350950E-03 -1.02350950E-03 E AT STEP 0 : -3782.7052 -3782.7052 CORR. COEFFICIENT : -0.43199505 -0.43199505 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1367000 2734.00000 -3804.40726 2057.79717 -5862.20443 301.59623 DYNA PROP> 21.18934 -3786.99679 2115.51933 17.41047 2060.82239 DYNA INTERN> 688.98960 903.89493 0.00000 381.09900 290.35651 DYNA EXTERN> -1872.70057 -3718.40487 0.00000 -2535.43903 0.00000 DYNA PRESS> 0.00000 -1373.88159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367000 UPDECI: Nonbond update at step 1367020 UPDECI: Nonbond update at step 1367040 UPDECI: Nonbond update at step 1367060 UPDECI: Nonbond update at step 1367080 DYNA> 1367100 2734.20000 -3800.81810 2070.60570 -5871.42380 303.47348 DYNA PROP> 21.41801 -3781.73789 2130.64363 19.08022 1693.70492 DYNA INTERN> 659.59460 949.21229 0.00000 356.26509 288.39169 DYNA EXTERN> -1860.62327 -3734.46514 0.00000 -2529.79906 0.00000 DYNA PRESS> 0.00000 -1129.13661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367100 UPDECI: Nonbond update at step 1367120 UPDECI: Nonbond update at step 1367140 UPDECI: Nonbond update at step 1367160 UPDECI: Nonbond update at step 1367180 DYNA> 1367200 2734.40000 -3801.81578 2053.78205 -5855.59784 301.00776 DYNA PROP> 21.32296 -3781.17374 2112.21379 20.64204 2945.88165 DYNA INTERN> 681.91570 934.29792 0.00000 380.18797 307.29603 DYNA EXTERN> -1911.74386 -3710.80207 0.00000 -2536.74953 0.00000 DYNA PRESS> 0.00000 -1963.92110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1367200 2734.40000 -3801.81578 2053.78205 -5855.59784 301.00776 DYNA PROP> 21.32296 -3778.77755 2112.21379 23.03824 2945.88165 DYNA INTERN> 681.91570 934.29792 0.00000 380.18797 307.29603 DYNA EXTERN> -1911.74386 -3710.80207 0.00000 -2536.74953 0.00000 DYNA PRESS> 0.00000 -1963.92110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367200 UPDECI: Nonbond update at step 1367220 UPDECI: Nonbond update at step 1367240 UPDECI: Nonbond update at step 1367260 UPDECI: Nonbond update at step 1367280 DYNA> 1367300 2734.60000 -3800.30770 2026.87154 -5827.17924 297.06368 DYNA PROP> 21.77704 -3781.78217 2087.54492 18.52553 2179.61803 DYNA INTERN> 687.68598 946.30136 0.00000 373.81251 289.38222 DYNA EXTERN> -1846.59177 -3756.77081 0.00000 -2520.99873 0.00000 DYNA PRESS> 0.00000 -1453.07868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367300 UPDECI: Nonbond update at step 1367320 UPDECI: Nonbond update at step 1367340 UPDECI: Nonbond update at step 1367360 UPDECI: Nonbond update at step 1367380 DYNA> 1367400 2734.80000 -3804.17727 2037.59090 -5841.76817 298.63474 DYNA PROP> 21.09932 -3782.43402 2094.96013 21.74325 1595.19897 DYNA INTERN> 658.15768 929.48504 0.00000 361.19624 306.32598 DYNA EXTERN> -1871.00482 -3688.98913 0.00000 -2536.93916 0.00000 DYNA PRESS> 0.00000 -1063.46598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1367400 2734.80000 -3804.17727 2037.59090 -5841.76817 298.63474 DYNA PROP> 21.09932 -3783.91120 2094.96013 20.26607 1595.19897 DYNA INTERN> 658.15768 929.48504 0.00000 361.19624 306.32598 DYNA EXTERN> -1871.00482 -3688.98913 0.00000 -2536.93916 0.00000 DYNA PRESS> 0.00000 -1063.46598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367400 UPDECI: Nonbond update at step 1367420 UPDECI: Nonbond update at step 1367440 UPDECI: Nonbond update at step 1367460 UPDECI: Nonbond update at step 1367480 DYNA> 1367500 2735.00000 -3803.99762 2041.74440 -5845.74202 299.24349 DYNA PROP> 21.24351 -3783.50366 2100.39689 20.49396 2268.00545 DYNA INTERN> 664.29814 958.97185 0.00000 382.42150 291.30276 DYNA EXTERN> -1881.24923 -3714.34616 0.00000 -2547.14088 0.00000 DYNA PRESS> 0.00000 -1512.00363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367500 UPDECI: Nonbond update at step 1367520 UPDECI: Nonbond update at step 1367540 UPDECI: Nonbond update at step 1367560 UPDECI: Nonbond update at step 1367580 DYNA> 1367600 2735.20000 -3801.80543 2046.94102 -5848.74644 300.00512 DYNA PROP> 21.49592 -3782.41345 2106.65338 19.39198 2185.85901 DYNA INTERN> 688.97693 894.60292 0.00000 362.97829 331.29015 DYNA EXTERN> -1857.25340 -3732.41539 0.00000 -2536.92594 0.00000 DYNA PRESS> 0.00000 -1457.23934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1367600 2735.20000 -3801.80543 2046.94102 -5848.74644 300.00512 DYNA PROP> 21.49592 -3787.35942 2106.65338 14.44601 2185.85901 DYNA INTERN> 688.97693 894.60292 0.00000 362.97829 331.29015 DYNA EXTERN> -1857.25340 -3732.41539 0.00000 -2536.92594 0.00000 DYNA PRESS> 0.00000 -1457.23934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367600 UPDECI: Nonbond update at step 1367620 UPDECI: Nonbond update at step 1367640 UPDECI: Nonbond update at step 1367660 UPDECI: Nonbond update at step 1367680 DYNA> 1367700 2735.40000 -3802.42268 2037.30402 -5839.72670 298.59270 DYNA PROP> 21.27332 -3782.10696 2095.59827 20.31571 1653.03826 DYNA INTERN> 669.13743 935.15905 0.00000 380.94028 283.82085 DYNA EXTERN> -1858.28236 -3701.70088 0.00000 -2548.80108 0.00000 DYNA PRESS> 0.00000 -1102.02551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367700 UPDECI: Nonbond update at step 1367720 UPDECI: Nonbond update at step 1367740 UPDECI: Nonbond update at step 1367760 UPDECI: Nonbond update at step 1367780 DYNA> 1367800 2735.60000 -3802.60703 2017.51243 -5820.11945 295.69199 DYNA PROP> 21.25216 -3782.55048 2076.19159 20.05654 2109.00750 DYNA INTERN> 671.96839 919.30553 0.00000 376.81923 318.26233 DYNA EXTERN> -1839.32942 -3712.74189 0.00000 -2554.40364 0.00000 DYNA PRESS> 0.00000 -1406.00500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1367800 2735.60000 -3802.60703 2017.51243 -5820.11945 295.69199 DYNA PROP> 21.25216 -3786.69807 2076.19159 15.90895 2109.00750 DYNA INTERN> 671.96839 919.30553 0.00000 376.81923 318.26233 DYNA EXTERN> -1839.32942 -3712.74189 0.00000 -2554.40364 0.00000 DYNA PRESS> 0.00000 -1406.00500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367800 UPDECI: Nonbond update at step 1367820 UPDECI: Nonbond update at step 1367840 UPDECI: Nonbond update at step 1367860 UPDECI: Nonbond update at step 1367880 DYNA> 1367900 2735.80000 -3801.98919 2039.72343 -5841.71262 298.94729 DYNA PROP> 21.53939 -3781.93453 2098.86180 20.05466 2984.80737 DYNA INTERN> 708.94646 912.81169 0.00000 356.59651 289.00611 DYNA EXTERN> -1857.26613 -3697.63847 0.00000 -2554.16880 0.00000 DYNA PRESS> 0.00000 -1989.87158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1367900 UPDECI: Nonbond update at step 1367920 UPDECI: Nonbond update at step 1367940 UPDECI: Nonbond update at step 1367960 UPDECI: Nonbond update at step 1367980 DYNA> 1368000 2736.00000 -3803.09400 2024.68801 -5827.78201 296.74366 DYNA PROP> 21.29534 -3782.19963 2083.49003 20.89438 2244.49104 DYNA INTERN> 667.03238 955.25649 0.00000 371.09874 295.28538 DYNA EXTERN> -1860.02215 -3712.22165 0.00000 -2544.21120 0.00000 DYNA PRESS> 0.00000 -1496.32736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2736.00000 -3801.94391 2027.66700 -5829.61090 297.18027 AVER PROP> 21.43454 -3782.17285 2086.98357 19.77106 2097.86791 AVER INTERN> 676.18521 939.49301 0.00000 373.97618 299.47901 AVER EXTERN> -1863.95508 -3715.37595 0.00000 -2539.41329 0.00000 AVER PRESS> 0.00000 -1398.57861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2736.00000 1.15964 23.60914 24.31933 3.46022 FLUC PROP> 0.19885 0.53280 22.99330 1.13439 702.54670 FLUC INTERN> 16.60318 19.88533 0.00000 11.02103 11.73636 FLUC EXTERN> 16.98873 22.02358 0.00000 10.87488 0.00000 FLUC PRESS> 0.00000 468.36446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.57576659E-04 -3.57576659E-04 E AT STEP 0 : -3781.9939 -3781.9939 CORR. COEFFICIENT : -0.19373856 -0.19373856 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1368000 2736.00000 -3803.09400 2024.68801 -5827.78201 296.74366 DYNA PROP> 21.29534 -3786.32673 2083.49003 16.76728 2244.49104 DYNA INTERN> 667.03238 955.25649 0.00000 371.09874 295.28538 DYNA EXTERN> -1860.02215 -3712.22165 0.00000 -2544.21120 0.00000 DYNA PRESS> 0.00000 -1496.32736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368000 UPDECI: Nonbond update at step 1368020 UPDECI: Nonbond update at step 1368040 UPDECI: Nonbond update at step 1368060 UPDECI: Nonbond update at step 1368080 DYNA> 1368100 2736.20000 -3802.63296 2033.58852 -5836.22148 298.04814 DYNA PROP> 21.51128 -3781.45613 2092.61578 21.17683 1221.91885 DYNA INTERN> 682.83008 921.45996 0.00000 371.12421 288.69903 DYNA EXTERN> -1809.90801 -3751.02358 0.00000 -2539.40316 0.00000 DYNA PRESS> 0.00000 -814.61257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368100 UPDECI: Nonbond update at step 1368120 UPDECI: Nonbond update at step 1368140 UPDECI: Nonbond update at step 1368160 UPDECI: Nonbond update at step 1368180 DYNA> 1368200 2736.40000 -3800.65935 2032.48247 -5833.14181 297.88604 DYNA PROP> 21.54354 -3780.91278 2092.81297 19.74657 1223.77459 DYNA INTERN> 695.87081 964.38815 0.00000 356.35584 278.77788 DYNA EXTERN> -1856.57770 -3737.52268 0.00000 -2534.43411 0.00000 DYNA PRESS> 0.00000 -815.84973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1368200 2736.40000 -3800.65935 2032.48247 -5833.14181 297.88604 DYNA PROP> 21.54354 -3781.76259 2092.81297 18.89676 1223.77459 DYNA INTERN> 695.87081 964.38815 0.00000 356.35584 278.77788 DYNA EXTERN> -1856.57770 -3737.52268 0.00000 -2534.43411 0.00000 DYNA PRESS> 0.00000 -815.84973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368200 UPDECI: Nonbond update at step 1368220 UPDECI: Nonbond update at step 1368240 UPDECI: Nonbond update at step 1368260 UPDECI: Nonbond update at step 1368280 DYNA> 1368300 2736.60000 -3800.64856 2006.25339 -5806.90196 294.04183 DYNA PROP> 21.65566 -3781.05138 2066.54566 19.59719 2905.07089 DYNA INTERN> 692.86982 943.74970 0.00000 370.14905 296.55953 DYNA EXTERN> -1826.18374 -3758.48846 0.00000 -2525.55786 0.00000 DYNA PRESS> 0.00000 -1936.71393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368300 UPDECI: Nonbond update at step 1368320 UPDECI: Nonbond update at step 1368340 UPDECI: Nonbond update at step 1368360 UPDECI: Nonbond update at step 1368380 DYNA> 1368400 2736.80000 -3801.81092 2006.46637 -5808.27730 294.07305 DYNA PROP> 21.40395 -3781.82552 2065.83562 19.98540 2049.90578 DYNA INTERN> 682.68900 952.19594 0.00000 369.93719 300.72225 DYNA EXTERN> -1863.29692 -3705.43261 0.00000 -2545.09214 0.00000 DYNA PRESS> 0.00000 -1366.60386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1368400 2736.80000 -3801.81092 2006.46637 -5808.27730 294.07305 DYNA PROP> 21.40395 -3778.21111 2065.83562 23.59982 2049.90578 DYNA INTERN> 682.68900 952.19594 0.00000 369.93719 300.72225 DYNA EXTERN> -1863.29692 -3705.43261 0.00000 -2545.09214 0.00000 DYNA PRESS> 0.00000 -1366.60386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368400 UPDECI: Nonbond update at step 1368420 UPDECI: Nonbond update at step 1368440 UPDECI: Nonbond update at step 1368460 UPDECI: Nonbond update at step 1368480 DYNA> 1368500 2737.00000 -3801.53070 2039.74665 -5841.27735 298.95069 DYNA PROP> 21.17009 -3781.86991 2098.91001 19.66079 2691.00349 DYNA INTERN> 650.37344 933.63641 0.00000 360.62599 340.94219 DYNA EXTERN> -1867.60296 -3697.82640 0.00000 -2561.42602 0.00000 DYNA PRESS> 0.00000 -1794.00232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368500 UPDECI: Nonbond update at step 1368520 UPDECI: Nonbond update at step 1368540 UPDECI: Nonbond update at step 1368560 UPDECI: Nonbond update at step 1368580 DYNA> 1368600 2737.20000 -3801.14737 2040.99630 -5842.14367 299.13385 DYNA PROP> 21.49249 -3781.77313 2100.92615 19.37423 2569.83522 DYNA INTERN> 661.78482 949.62174 0.00000 372.16915 314.52393 DYNA EXTERN> -1870.85289 -3721.95722 0.00000 -2547.43321 0.00000 DYNA PRESS> 0.00000 -1713.22348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1368600 2737.20000 -3801.14737 2040.99630 -5842.14367 299.13385 DYNA PROP> 21.49249 -3784.96269 2100.92615 16.18468 2569.83522 DYNA INTERN> 661.78482 949.62174 0.00000 372.16915 314.52393 DYNA EXTERN> -1870.85289 -3721.95722 0.00000 -2547.43321 0.00000 DYNA PRESS> 0.00000 -1713.22348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368600 UPDECI: Nonbond update at step 1368620 UPDECI: Nonbond update at step 1368640 UPDECI: Nonbond update at step 1368660 UPDECI: Nonbond update at step 1368680 DYNA> 1368700 2737.40000 -3799.59419 2013.68603 -5813.28021 295.13118 DYNA PROP> 21.86205 -3781.00547 2074.13274 18.58871 1562.13137 DYNA INTERN> 687.15247 943.47728 0.00000 375.64357 301.28756 DYNA EXTERN> -1874.10798 -3711.64131 0.00000 -2535.09181 0.00000 DYNA PRESS> 0.00000 -1041.42092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368700 UPDECI: Nonbond update at step 1368720 UPDECI: Nonbond update at step 1368740 UPDECI: Nonbond update at step 1368760 UPDECI: Nonbond update at step 1368780 DYNA> 1368800 2737.60000 -3799.47649 1987.89106 -5787.36755 291.35060 DYNA PROP> 21.49371 -3780.25210 2047.79466 19.22439 2210.94217 DYNA INTERN> 678.66159 955.66722 0.00000 397.90054 301.85251 DYNA EXTERN> -1832.41519 -3758.64690 0.00000 -2530.38732 0.00000 DYNA PRESS> 0.00000 -1473.96145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1368800 2737.60000 -3799.47649 1987.89106 -5787.36755 291.35060 DYNA PROP> 21.49371 -3782.86994 2047.79466 16.60655 2210.94217 DYNA INTERN> 678.66159 955.66722 0.00000 397.90054 301.85251 DYNA EXTERN> -1832.41519 -3758.64690 0.00000 -2530.38732 0.00000 DYNA PRESS> 0.00000 -1473.96145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368800 UPDECI: Nonbond update at step 1368820 UPDECI: Nonbond update at step 1368840 UPDECI: Nonbond update at step 1368860 UPDECI: Nonbond update at step 1368880 DYNA> 1368900 2737.80000 -3799.70533 2025.71551 -5825.42084 296.89425 DYNA PROP> 21.47464 -3780.58384 2085.35264 19.12149 2267.75951 DYNA INTERN> 669.66969 923.24987 0.00000 400.37634 304.19528 DYNA EXTERN> -1852.00946 -3725.82585 0.00000 -2545.07672 0.00000 DYNA PRESS> 0.00000 -1511.83968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1368900 UPDECI: Nonbond update at step 1368920 UPDECI: Nonbond update at step 1368940 UPDECI: Nonbond update at step 1368960 UPDECI: Nonbond update at step 1368980 DYNA> 1369000 2738.00000 -3799.87517 1986.64296 -5786.51813 291.16768 DYNA PROP> 21.31375 -3779.54523 2045.49696 20.32994 3019.40880 DYNA INTERN> 692.30168 945.61781 0.00000 397.47404 297.43924 DYNA EXTERN> -1858.75162 -3719.37686 0.00000 -2541.22242 0.00000 DYNA PRESS> 0.00000 -2012.93920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2738.00000 -3800.92221 2024.66228 -5825.58449 296.73989 AVER PROP> 21.48588 -3781.05495 2084.26185 19.86726 2042.93565 AVER INTERN> 680.12703 933.57847 0.00000 380.20823 299.66407 AVER EXTERN> -1852.97796 -3725.51187 0.00000 -2540.67247 0.00000 AVER PRESS> 0.00000 -1361.95710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2738.00000 1.29283 25.32912 26.15045 3.71230 FLUC PROP> 0.21274 0.69308 24.71194 1.18089 800.58577 FLUC INTERN> 18.01196 20.12515 0.00000 13.29537 13.49711 FLUC EXTERN> 16.72698 20.36981 0.00000 9.01575 0.00000 FLUC PRESS> 0.00000 533.72384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.55250139E-03 1.55250139E-03 E AT STEP 0 : -3781.8320 -3781.8320 CORR. COEFFICIENT : 0.64663567 0.64663567 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1369000 2738.00000 -3799.87517 1986.64296 -5786.51813 291.16768 DYNA PROP> 21.31375 -3777.60730 2045.49696 22.26788 3019.40880 DYNA INTERN> 692.30168 945.61781 0.00000 397.47404 297.43924 DYNA EXTERN> -1858.75162 -3719.37686 0.00000 -2541.22242 0.00000 DYNA PRESS> 0.00000 -2012.93920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369000 UPDECI: Nonbond update at step 1369020 UPDECI: Nonbond update at step 1369040 UPDECI: Nonbond update at step 1369060 UPDECI: Nonbond update at step 1369080 DYNA> 1369100 2738.20000 -3798.61803 2022.23314 -5820.85117 296.38387 DYNA PROP> 21.63184 -3779.52799 2082.36565 19.09004 1199.23362 DYNA INTERN> 679.99923 932.92727 0.00000 376.26876 292.05495 DYNA EXTERN> -1800.24941 -3770.97087 0.00000 -2530.88110 0.00000 DYNA PRESS> 0.00000 -799.48908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369100 UPDECI: Nonbond update at step 1369120 UPDECI: Nonbond update at step 1369140 UPDECI: Nonbond update at step 1369160 UPDECI: Nonbond update at step 1369180 DYNA> 1369200 2738.40000 -3801.78299 2039.68262 -5841.46561 298.94131 DYNA PROP> 21.14810 -3780.31019 2097.08686 21.47280 2971.22636 DYNA INTERN> 667.22623 949.08954 0.00000 349.75575 320.92295 DYNA EXTERN> -1895.33104 -3688.14950 0.00000 -2544.97953 0.00000 DYNA PRESS> 0.00000 -1980.81757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1369200 2738.40000 -3801.78299 2039.68262 -5841.46561 298.94131 DYNA PROP> 21.14810 -3782.88323 2097.08686 18.89976 2971.22636 DYNA INTERN> 667.22623 949.08954 0.00000 349.75575 320.92295 DYNA EXTERN> -1895.33104 -3688.14950 0.00000 -2544.97953 0.00000 DYNA PRESS> 0.00000 -1980.81757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369200 UPDECI: Nonbond update at step 1369220 UPDECI: Nonbond update at step 1369240 UPDECI: Nonbond update at step 1369260 UPDECI: Nonbond update at step 1369280 DYNA> 1369300 2738.60000 -3799.59270 2045.17199 -5844.76469 299.74585 DYNA PROP> 21.45538 -3780.68510 2105.35213 18.90760 3056.87780 DYNA INTERN> 686.31938 930.98480 0.00000 369.61475 300.64248 DYNA EXTERN> -1879.43895 -3705.36023 0.00000 -2547.52693 0.00000 DYNA PRESS> 0.00000 -2037.91854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369300 UPDECI: Nonbond update at step 1369320 UPDECI: Nonbond update at step 1369340 UPDECI: Nonbond update at step 1369360 UPDECI: Nonbond update at step 1369380 DYNA> 1369400 2738.80000 -3802.63979 2046.26322 -5848.90302 299.90578 DYNA PROP> 21.35244 -3781.17004 2104.94867 21.46975 3540.31361 DYNA INTERN> 690.86803 923.68359 0.00000 387.84466 300.32618 DYNA EXTERN> -1845.97876 -3746.66205 0.00000 -2558.98466 0.00000 DYNA PRESS> 0.00000 -2360.20907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1369400 2738.80000 -3802.63979 2046.26322 -5848.90302 299.90578 DYNA PROP> 21.35244 -3773.12918 2104.94867 29.51061 3540.31361 DYNA INTERN> 690.86803 923.68359 0.00000 387.84466 300.32618 DYNA EXTERN> -1845.97876 -3746.66205 0.00000 -2558.98466 0.00000 DYNA PRESS> 0.00000 -2360.20907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369400 UPDECI: Nonbond update at step 1369420 UPDECI: Nonbond update at step 1369440 UPDECI: Nonbond update at step 1369460 UPDECI: Nonbond update at step 1369480 DYNA> 1369500 2739.00000 -3802.21916 2046.53192 -5848.75108 299.94516 DYNA PROP> 21.51222 -3781.96544 2105.55297 20.25372 526.93776 DYNA INTERN> 679.34264 907.43547 0.00000 366.20984 304.67982 DYNA EXTERN> -1835.82403 -3703.91927 0.00000 -2566.67555 0.00000 DYNA PRESS> 0.00000 -351.29184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369500 UPDECI: Nonbond update at step 1369520 UPDECI: Nonbond update at step 1369540 UPDECI: Nonbond update at step 1369560 UPDECI: Nonbond update at step 1369580 DYNA> 1369600 2739.20000 -3801.12966 2016.91641 -5818.04607 295.60463 DYNA PROP> 21.66154 -3782.36287 2077.67062 18.76679 1984.49512 DYNA INTERN> 668.82573 919.15310 0.00000 391.17680 323.22675 DYNA EXTERN> -1848.47475 -3711.12881 0.00000 -2560.82488 0.00000 DYNA PRESS> 0.00000 -1322.99675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1369600 2739.20000 -3801.12966 2016.91641 -5818.04607 295.60463 DYNA PROP> 21.66154 -3777.42008 2077.67062 23.70958 1984.49512 DYNA INTERN> 668.82573 919.15310 0.00000 391.17680 323.22675 DYNA EXTERN> -1848.47475 -3711.12881 0.00000 -2560.82488 0.00000 DYNA PRESS> 0.00000 -1322.99675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369600 UPDECI: Nonbond update at step 1369620 UPDECI: Nonbond update at step 1369640 UPDECI: Nonbond update at step 1369660 UPDECI: Nonbond update at step 1369680 DYNA> 1369700 2739.40000 -3802.24108 2019.45944 -5821.70051 295.97735 DYNA PROP> 21.42655 -3781.62924 2078.41481 20.61184 3581.67920 DYNA INTERN> 693.23856 917.99940 0.00000 385.18558 315.42679 DYNA EXTERN> -1865.26367 -3719.18851 0.00000 -2549.09865 0.00000 DYNA PRESS> 0.00000 -2387.78613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369700 UPDECI: Nonbond update at step 1369720 UPDECI: Nonbond update at step 1369740 UPDECI: Nonbond update at step 1369760 UPDECI: Nonbond update at step 1369780 DYNA> 1369800 2739.60000 -3800.46546 2028.46577 -5828.93122 297.29734 DYNA PROP> 21.40407 -3780.61444 2088.01370 19.85102 1999.44576 DYNA INTERN> 687.31485 936.47151 0.00000 386.89569 276.85995 DYNA EXTERN> -1842.87004 -3750.73839 0.00000 -2522.86479 0.00000 DYNA PRESS> 0.00000 -1332.96384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1369800 2739.60000 -3800.46546 2028.46577 -5828.93122 297.29734 DYNA PROP> 21.40407 -3776.51284 2088.01370 23.95261 1999.44576 DYNA INTERN> 687.31485 936.47151 0.00000 386.89569 276.85995 DYNA EXTERN> -1842.87004 -3750.73839 0.00000 -2522.86479 0.00000 DYNA PRESS> 0.00000 -1332.96384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369800 UPDECI: Nonbond update at step 1369820 UPDECI: Nonbond update at step 1369840 UPDECI: Nonbond update at step 1369860 UPDECI: Nonbond update at step 1369880 DYNA> 1369900 2739.80000 -3801.30932 2030.12374 -5831.43306 297.54033 DYNA PROP> 21.33685 -3780.81898 2088.73487 20.49034 3342.60831 DYNA INTERN> 674.93739 909.48748 0.00000 390.50651 303.95243 DYNA EXTERN> -1854.66163 -3706.73708 0.00000 -2548.91816 0.00000 DYNA PRESS> 0.00000 -2228.40554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1369900 UPDECI: Nonbond update at step 1369920 UPDECI: Nonbond update at step 1369940 UPDECI: Nonbond update at step 1369960 UPDECI: Nonbond update at step 1369980 DYNA> 1370000 2740.00000 -3802.43588 2060.40553 -5862.84141 301.97851 DYNA PROP> 21.03138 -3780.55932 2117.82720 21.87655 1221.62373 DYNA INTERN> 643.30979 912.70790 0.00000 399.01709 288.70976 DYNA EXTERN> -1846.58496 -3706.33375 0.00000 -2553.66723 0.00000 DYNA PRESS> 0.00000 -814.41582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2740.00000 -3800.74457 2022.95268 -5823.69725 296.48933 AVER PROP> 21.49367 -3780.93680 2082.37334 19.80777 2103.26883 AVER INTERN> 678.77604 926.69725 0.00000 383.39035 304.04163 AVER EXTERN> -1846.97473 -3723.35143 0.00000 -2546.27638 0.00000 AVER PRESS> 0.00000 -1402.17922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2740.00000 1.53460 23.67055 24.46672 3.46922 FLUC PROP> 0.24374 0.89735 22.85354 1.32658 835.35143 FLUC INTERN> 18.66919 21.29998 0.00000 12.72523 13.18458 FLUC EXTERN> 20.46106 21.87740 0.00000 11.93331 0.00000 FLUC PRESS> 0.00000 556.90095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.56777910E-03 -1.56777910E-03 E AT STEP 0 : -3780.1521 -3780.1521 CORR. COEFFICIENT : -0.50435023 -0.50435023 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1370000 2740.00000 -3802.43588 2060.40553 -5862.84141 301.97851 DYNA PROP> 21.03138 -3781.97597 2117.82720 20.45991 1221.62373 DYNA INTERN> 643.30979 912.70790 0.00000 399.01709 288.70976 DYNA EXTERN> -1846.58496 -3706.33375 0.00000 -2553.66723 0.00000 DYNA PRESS> 0.00000 -814.41582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370000 UPDECI: Nonbond update at step 1370020 UPDECI: Nonbond update at step 1370040 UPDECI: Nonbond update at step 1370060 UPDECI: Nonbond update at step 1370080 DYNA> 1370100 2740.20000 -3800.71091 2051.00479 -5851.71571 300.60072 DYNA PROP> 21.27920 -3780.51150 2109.89157 20.19941 1589.89605 DYNA INTERN> 683.94263 932.80408 0.00000 373.51595 288.85240 DYNA EXTERN> -1847.69342 -3734.14836 0.00000 -2548.98900 0.00000 DYNA PRESS> 0.00000 -1059.93070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370100 UPDECI: Nonbond update at step 1370120 UPDECI: Nonbond update at step 1370140 UPDECI: Nonbond update at step 1370160 UPDECI: Nonbond update at step 1370180 DYNA> 1370200 2740.40000 -3799.45634 2053.69055 -5853.14689 300.99435 DYNA PROP> 21.19053 -3779.84899 2112.58336 19.60736 353.96759 DYNA INTERN> 645.99489 966.25315 0.00000 386.91151 290.74018 DYNA EXTERN> -1885.09371 -3723.42245 0.00000 -2534.53046 0.00000 DYNA PRESS> 0.00000 -235.97839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1370200 2740.40000 -3799.45634 2053.69055 -5853.14689 300.99435 DYNA PROP> 21.19053 -3777.15829 2112.58336 22.29805 353.96759 DYNA INTERN> 645.99489 966.25315 0.00000 386.91151 290.74018 DYNA EXTERN> -1885.09371 -3723.42245 0.00000 -2534.53046 0.00000 DYNA PRESS> 0.00000 -235.97839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370200 UPDECI: Nonbond update at step 1370220 UPDECI: Nonbond update at step 1370240 UPDECI: Nonbond update at step 1370260 UPDECI: Nonbond update at step 1370280 DYNA> 1370300 2740.60000 -3799.19921 2029.14939 -5828.34860 297.39753 DYNA PROP> 21.38201 -3778.99763 2087.60291 20.20158 2518.67252 DYNA INTERN> 685.86478 933.63238 0.00000 368.07687 287.76961 DYNA EXTERN> -1891.59129 -3687.36166 0.00000 -2524.73928 0.00000 DYNA PRESS> 0.00000 -1679.11502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370300 UPDECI: Nonbond update at step 1370320 UPDECI: Nonbond update at step 1370340 UPDECI: Nonbond update at step 1370360 UPDECI: Nonbond update at step 1370380 DYNA> 1370400 2740.80000 -3797.62273 2020.00578 -5817.62851 296.05742 DYNA PROP> 21.53048 -3778.56266 2079.58700 19.06008 2783.39979 DYNA INTERN> 684.20286 925.59946 0.00000 367.54583 297.75333 DYNA EXTERN> -1847.10676 -3730.55349 0.00000 -2515.06975 0.00000 DYNA PRESS> 0.00000 -1855.59986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1370400 2740.80000 -3797.62273 2020.00578 -5817.62851 296.05742 DYNA PROP> 21.53048 -3780.68877 2079.58700 16.93396 2783.39979 DYNA INTERN> 684.20286 925.59946 0.00000 367.54583 297.75333 DYNA EXTERN> -1847.10676 -3730.55349 0.00000 -2515.06975 0.00000 DYNA PRESS> 0.00000 -1855.59986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370400 UPDECI: Nonbond update at step 1370420 UPDECI: Nonbond update at step 1370440 UPDECI: Nonbond update at step 1370460 UPDECI: Nonbond update at step 1370480 DYNA> 1370500 2741.00000 -3798.96877 2029.20616 -5828.17493 297.40585 DYNA PROP> 21.46320 -3779.13333 2088.18614 19.83545 2705.01865 DYNA INTERN> 685.62892 897.28522 0.00000 372.46308 289.71900 DYNA EXTERN> -1851.80274 -3687.21427 0.00000 -2534.25414 0.00000 DYNA PRESS> 0.00000 -1803.34576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370500 UPDECI: Nonbond update at step 1370520 UPDECI: Nonbond update at step 1370540 UPDECI: Nonbond update at step 1370560 UPDECI: Nonbond update at step 1370580 DYNA> 1370600 2741.20000 -3797.57477 2023.34950 -5820.92427 296.54748 DYNA PROP> 21.70202 -3778.74454 2083.45229 18.83023 2493.54752 DYNA INTERN> 681.39577 905.66021 0.00000 387.17750 309.84269 DYNA EXTERN> -1861.82977 -3716.73408 0.00000 -2526.43659 0.00000 DYNA PRESS> 0.00000 -1662.36502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1370600 2741.20000 -3797.57477 2023.34950 -5820.92427 296.54748 DYNA PROP> 21.70202 -3777.51402 2083.45229 20.06075 2493.54752 DYNA INTERN> 681.39577 905.66021 0.00000 387.17750 309.84269 DYNA EXTERN> -1861.82977 -3716.73408 0.00000 -2526.43659 0.00000 DYNA PRESS> 0.00000 -1662.36502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370600 UPDECI: Nonbond update at step 1370620 UPDECI: Nonbond update at step 1370640 UPDECI: Nonbond update at step 1370660 UPDECI: Nonbond update at step 1370680 DYNA> 1370700 2741.40000 -3798.79148 1988.46070 -5787.25219 291.43409 DYNA PROP> 21.59437 -3779.01031 2048.39131 19.78117 1364.68931 DYNA INTERN> 665.32644 946.42270 0.00000 388.08334 285.09679 DYNA EXTERN> -1828.94257 -3700.77851 0.00000 -2542.46038 0.00000 DYNA PRESS> 0.00000 -909.79287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370700 UPDECI: Nonbond update at step 1370720 UPDECI: Nonbond update at step 1370740 UPDECI: Nonbond update at step 1370760 UPDECI: Nonbond update at step 1370780 DYNA> 1370800 2741.60000 -3798.53996 2034.07355 -5832.61350 298.11923 DYNA PROP> 21.66692 -3778.94256 2093.69305 19.59739 1441.14288 DYNA INTERN> 661.59630 939.63262 0.00000 397.60895 289.32076 DYNA EXTERN> -1855.07611 -3722.22628 0.00000 -2543.46974 0.00000 DYNA PRESS> 0.00000 -960.76192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1370800 2741.60000 -3798.53996 2034.07355 -5832.61350 298.11923 DYNA PROP> 21.66692 -3776.31206 2093.69305 22.22790 1441.14288 DYNA INTERN> 661.59630 939.63262 0.00000 397.60895 289.32076 DYNA EXTERN> -1855.07611 -3722.22628 0.00000 -2543.46974 0.00000 DYNA PRESS> 0.00000 -960.76192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370800 UPDECI: Nonbond update at step 1370820 UPDECI: Nonbond update at step 1370840 UPDECI: Nonbond update at step 1370860 UPDECI: Nonbond update at step 1370880 DYNA> 1370900 2741.80000 -3797.97284 2019.48892 -5817.46176 295.98167 DYNA PROP> 21.54934 -3779.13965 2079.60252 18.83319 1035.65293 DYNA INTERN> 675.28533 941.66719 0.00000 363.10559 290.30802 DYNA EXTERN> -1827.78853 -3713.54424 0.00000 -2546.49513 0.00000 DYNA PRESS> 0.00000 -690.43529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1370900 UPDECI: Nonbond update at step 1370920 UPDECI: Nonbond update at step 1370940 UPDECI: Nonbond update at step 1370960 UPDECI: Nonbond update at step 1370980 DYNA> 1371000 2742.00000 -3798.00907 2023.06208 -5821.07114 296.50536 DYNA PROP> 21.44543 -3778.16343 2082.28129 19.84564 1721.96118 DYNA INTERN> 680.12787 923.38678 0.00000 393.20425 276.32682 DYNA EXTERN> -1825.53433 -3734.14414 0.00000 -2534.43841 0.00000 DYNA PRESS> 0.00000 -1147.97412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2742.00000 -3798.80100 2028.06625 -5826.86725 297.23878 AVER PROP> 21.42447 -3779.05789 2087.30505 19.74311 2075.80143 AVER INTERN> 674.06134 925.58735 0.00000 381.49534 297.94652 AVER EXTERN> -1857.01417 -3712.59636 0.00000 -2536.34726 0.00000 AVER PRESS> 0.00000 -1383.86762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2742.00000 1.29637 24.16464 24.97165 3.54163 FLUC PROP> 0.22379 0.70590 23.46840 1.20757 722.41304 FLUC INTERN> 17.15644 20.30155 0.00000 12.59903 11.54072 FLUC EXTERN> 17.40403 17.39518 0.00000 11.92936 0.00000 FLUC PRESS> 0.00000 481.60870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77969681E-03 1.77969681E-03 E AT STEP 0 : -3779.9486 -3779.9486 CORR. COEFFICIENT : 0.72779782 0.72779782 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1371000 2742.00000 -3798.00907 2023.06208 -5821.07114 296.50536 DYNA PROP> 21.44543 -3780.19707 2082.28129 17.81200 1721.96118 DYNA INTERN> 680.12787 923.38678 0.00000 393.20425 276.32682 DYNA EXTERN> -1825.53433 -3734.14414 0.00000 -2534.43841 0.00000 DYNA PRESS> 0.00000 -1147.97412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371000 UPDECI: Nonbond update at step 1371020 UPDECI: Nonbond update at step 1371040 UPDECI: Nonbond update at step 1371060 UPDECI: Nonbond update at step 1371080 DYNA> 1371100 2742.20000 -3797.22910 2028.19757 -5825.42667 297.25803 DYNA PROP> 21.56035 -3778.11910 2088.10280 19.11001 4452.17169 DYNA INTERN> 702.20663 905.99935 0.00000 408.03127 292.11608 DYNA EXTERN> -1866.07211 -3727.93074 0.00000 -2539.77715 0.00000 DYNA PRESS> 0.00000 -2968.11446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371100 UPDECI: Nonbond update at step 1371120 UPDECI: Nonbond update at step 1371140 UPDECI: Nonbond update at step 1371160 UPDECI: Nonbond update at step 1371180 DYNA> 1371200 2742.40000 -3799.75816 2074.27645 -5874.03462 304.01147 DYNA PROP> 21.16861 -3778.05271 2131.96748 21.70545 1439.12377 DYNA INTERN> 672.80681 896.69741 0.00000 363.50940 299.43802 DYNA EXTERN> -1849.04168 -3742.75451 0.00000 -2514.69007 0.00000 DYNA PRESS> 0.00000 -959.41585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1371200 2742.40000 -3799.75816 2074.27645 -5874.03462 304.01147 DYNA PROP> 21.16861 -3784.95489 2131.96748 14.80327 1439.12377 DYNA INTERN> 672.80681 896.69741 0.00000 363.50940 299.43802 DYNA EXTERN> -1849.04168 -3742.75451 0.00000 -2514.69007 0.00000 DYNA PRESS> 0.00000 -959.41585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371200 UPDECI: Nonbond update at step 1371220 UPDECI: Nonbond update at step 1371240 UPDECI: Nonbond update at step 1371260 UPDECI: Nonbond update at step 1371280 DYNA> 1371300 2742.60000 -3798.49217 2056.30845 -5854.80062 301.37804 DYNA PROP> 21.25842 -3778.31169 2114.93922 20.18047 704.09834 DYNA INTERN> 676.10419 906.92659 0.00000 379.94214 297.47566 DYNA EXTERN> -1857.09168 -3738.72024 0.00000 -2519.43728 0.00000 DYNA PRESS> 0.00000 -469.39890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371300 UPDECI: Nonbond update at step 1371320 UPDECI: Nonbond update at step 1371340 UPDECI: Nonbond update at step 1371360 UPDECI: Nonbond update at step 1371380 DYNA> 1371400 2742.80000 -3799.57348 2048.15618 -5847.72966 300.18322 DYNA PROP> 21.43819 -3778.78662 2106.36185 20.78687 3734.94061 DYNA INTERN> 697.37474 945.92013 0.00000 364.91354 285.55898 DYNA EXTERN> -1884.84268 -3729.05616 0.00000 -2527.59821 0.00000 DYNA PRESS> 0.00000 -2489.96041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1371400 2742.80000 -3799.57348 2048.15618 -5847.72966 300.18322 DYNA PROP> 21.43819 -3778.74048 2106.36185 20.83300 3734.94061 DYNA INTERN> 697.37474 945.92013 0.00000 364.91354 285.55898 DYNA EXTERN> -1884.84268 -3729.05616 0.00000 -2527.59821 0.00000 DYNA PRESS> 0.00000 -2489.96041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371400 UPDECI: Nonbond update at step 1371420 UPDECI: Nonbond update at step 1371440 UPDECI: Nonbond update at step 1371460 UPDECI: Nonbond update at step 1371480 DYNA> 1371500 2743.00000 -3796.80647 2003.40787 -5800.21434 293.62479 DYNA PROP> 21.52313 -3778.42933 2063.68271 18.37714 1337.64772 DYNA INTERN> 674.24475 938.35972 0.00000 377.04350 316.29925 DYNA EXTERN> -1843.67163 -3721.41810 0.00000 -2541.07184 0.00000 DYNA PRESS> 0.00000 -891.76514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371500 UPDECI: Nonbond update at step 1371520 UPDECI: Nonbond update at step 1371540 UPDECI: Nonbond update at step 1371560 UPDECI: Nonbond update at step 1371580 DYNA> 1371600 2743.20000 -3798.52961 2032.48661 -5831.01622 297.88664 DYNA PROP> 21.26019 -3778.06411 2090.92879 20.46550 1577.06261 DYNA INTERN> 656.50182 943.90823 0.00000 350.63126 314.58037 DYNA EXTERN> -1821.02907 -3744.38586 0.00000 -2531.22296 0.00000 DYNA PRESS> 0.00000 -1051.37507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1371600 2743.20000 -3798.52961 2032.48661 -5831.01622 297.88664 DYNA PROP> 21.26019 -3778.65447 2090.92879 19.87514 1577.06261 DYNA INTERN> 656.50182 943.90823 0.00000 350.63126 314.58037 DYNA EXTERN> -1821.02907 -3744.38586 0.00000 -2531.22296 0.00000 DYNA PRESS> 0.00000 -1051.37507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371600 UPDECI: Nonbond update at step 1371620 UPDECI: Nonbond update at step 1371640 UPDECI: Nonbond update at step 1371660 UPDECI: Nonbond update at step 1371680 DYNA> 1371700 2743.40000 -3796.44954 2030.06280 -5826.51234 297.53140 DYNA PROP> 21.61279 -3778.70286 2091.01664 17.74668 2591.54050 DYNA INTERN> 696.52171 935.10588 0.00000 386.93958 287.38898 DYNA EXTERN> -1850.91079 -3741.95157 0.00000 -2539.60613 0.00000 DYNA PRESS> 0.00000 -1727.69367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371700 UPDECI: Nonbond update at step 1371720 UPDECI: Nonbond update at step 1371740 UPDECI: Nonbond update at step 1371760 UPDECI: Nonbond update at step 1371780 DYNA> 1371800 2743.60000 -3798.52400 2036.54895 -5835.07295 298.48203 DYNA PROP> 21.37787 -3778.63710 2095.65554 19.88690 1003.50306 DYNA INTERN> 667.29078 926.05509 0.00000 395.36429 312.43596 DYNA EXTERN> -1865.32751 -3732.07602 0.00000 -2538.81554 0.00000 DYNA PRESS> 0.00000 -669.00204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1371800 2743.60000 -3798.52400 2036.54895 -5835.07295 298.48203 DYNA PROP> 21.37787 -3779.16477 2095.65554 19.35923 1003.50306 DYNA INTERN> 667.29078 926.05509 0.00000 395.36429 312.43596 DYNA EXTERN> -1865.32751 -3732.07602 0.00000 -2538.81554 0.00000 DYNA PRESS> 0.00000 -669.00204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371800 UPDECI: Nonbond update at step 1371820 UPDECI: Nonbond update at step 1371840 UPDECI: Nonbond update at step 1371860 UPDECI: Nonbond update at step 1371880 DYNA> 1371900 2743.80000 -3798.54276 2026.33871 -5824.88147 296.98559 DYNA PROP> 21.52319 -3779.02130 2085.49281 19.52145 618.23630 DYNA INTERN> 669.41994 925.84100 0.00000 386.48335 310.23045 DYNA EXTERN> -1814.22673 -3759.06765 0.00000 -2543.56183 0.00000 DYNA PRESS> 0.00000 -412.15754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1371900 UPDECI: Nonbond update at step 1371920 UPDECI: Nonbond update at step 1371940 UPDECI: Nonbond update at step 1371960 UPDECI: Nonbond update at step 1371980 DYNA> 1372000 2744.00000 -3798.77990 2040.10209 -5838.88198 299.00279 DYNA PROP> 21.62888 -3779.52401 2100.42798 19.25588 1067.66457 DYNA INTERN> 675.07833 940.15166 0.00000 383.90133 288.04043 DYNA EXTERN> -1802.23937 -3772.96937 0.00000 -2550.84499 0.00000 DYNA PRESS> 0.00000 -711.77638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2744.00000 -3798.22746 2037.00386 -5835.23132 298.54870 AVER PROP> 21.41678 -3778.49857 2096.18727 19.72889 2059.38818 AVER INTERN> 676.44298 933.15567 0.00000 378.32077 302.35608 AVER EXTERN> -1847.85773 -3743.04438 0.00000 -2534.60472 0.00000 AVER PRESS> 0.00000 -1372.92545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2744.00000 1.04545 23.48575 24.13209 3.44213 FLUC PROP> 0.19079 0.39401 22.88857 1.05180 819.46025 FLUC INTERN> 17.57209 20.77003 0.00000 15.56144 11.86441 FLUC EXTERN> 23.63022 18.71857 0.00000 10.03935 0.00000 FLUC PRESS> 0.00000 546.30684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.34884664E-04 -9.34884664E-04 E AT STEP 0 : -3778.0307 -3778.0307 CORR. COEFFICIENT : -0.68495008 -0.68495008 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1372000 2744.00000 -3798.77990 2040.10209 -5838.88198 299.00279 DYNA PROP> 21.62888 -3777.00505 2100.42798 21.77484 1067.66457 DYNA INTERN> 675.07833 940.15166 0.00000 383.90133 288.04043 DYNA EXTERN> -1802.23937 -3772.96937 0.00000 -2550.84499 0.00000 DYNA PRESS> 0.00000 -711.77638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372000 UPDECI: Nonbond update at step 1372020 UPDECI: Nonbond update at step 1372040 UPDECI: Nonbond update at step 1372060 UPDECI: Nonbond update at step 1372080 DYNA> 1372100 2744.20000 -3798.01897 2007.59274 -5805.61171 294.23813 DYNA PROP> 21.61563 -3778.79266 2067.40221 19.22630 2343.88710 DYNA INTERN> 710.33174 952.66816 0.00000 377.72915 289.45404 DYNA EXTERN> -1860.73216 -3717.50021 0.00000 -2557.56244 0.00000 DYNA PRESS> 0.00000 -1562.59140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372100 UPDECI: Nonbond update at step 1372120 UPDECI: Nonbond update at step 1372140 UPDECI: Nonbond update at step 1372160 UPDECI: Nonbond update at step 1372180 DYNA> 1372200 2744.40000 -3798.68161 2074.78113 -5873.46274 304.08544 DYNA PROP> 21.19818 -3777.79959 2133.15888 20.88202 1624.64617 DYNA INTERN> 664.16760 893.08644 0.00000 362.27123 314.68193 DYNA EXTERN> -1821.30253 -3741.65971 0.00000 -2544.70770 0.00000 DYNA PRESS> 0.00000 -1083.09745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1372200 2744.40000 -3798.68161 2074.78113 -5873.46274 304.08544 DYNA PROP> 21.19818 -3779.06811 2133.15888 19.61350 1624.64617 DYNA INTERN> 664.16760 893.08644 0.00000 362.27123 314.68193 DYNA EXTERN> -1821.30253 -3741.65971 0.00000 -2544.70770 0.00000 DYNA PRESS> 0.00000 -1083.09745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372200 UPDECI: Nonbond update at step 1372220 UPDECI: Nonbond update at step 1372240 UPDECI: Nonbond update at step 1372260 UPDECI: Nonbond update at step 1372280 DYNA> 1372300 2744.60000 -3797.00475 2039.88288 -5836.88763 298.97066 DYNA PROP> 21.62989 -3777.98658 2099.82582 19.01817 2024.59287 DYNA INTERN> 676.36119 938.22042 0.00000 373.99317 306.57694 DYNA EXTERN> -1853.62776 -3741.99534 0.00000 -2536.41625 0.00000 DYNA PRESS> 0.00000 -1349.72858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372300 UPDECI: Nonbond update at step 1372320 UPDECI: Nonbond update at step 1372340 UPDECI: Nonbond update at step 1372360 UPDECI: Nonbond update at step 1372380 DYNA> 1372400 2744.80000 -3797.03634 2036.77429 -5833.81063 298.51506 DYNA PROP> 21.31558 -3777.27483 2095.97976 19.76150 2035.57002 DYNA INTERN> 652.40359 950.40744 0.00000 371.87477 315.64310 DYNA EXTERN> -1855.25140 -3742.60028 0.00000 -2526.28784 0.00000 DYNA PRESS> 0.00000 -1357.04668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1372400 2744.80000 -3797.03634 2036.77429 -5833.81063 298.51506 DYNA PROP> 21.31558 -3774.15924 2095.97976 22.87710 2035.57002 DYNA INTERN> 652.40359 950.40744 0.00000 371.87477 315.64310 DYNA EXTERN> -1855.25140 -3742.60028 0.00000 -2526.28784 0.00000 DYNA PRESS> 0.00000 -1357.04668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372400 UPDECI: Nonbond update at step 1372420 UPDECI: Nonbond update at step 1372440 UPDECI: Nonbond update at step 1372460 UPDECI: Nonbond update at step 1372480 DYNA> 1372500 2745.00000 -3796.16899 2014.82616 -5810.99515 295.29828 DYNA PROP> 21.54224 -3777.69804 2074.91617 18.47095 875.19223 DYNA INTERN> 682.38217 940.69785 0.00000 353.16808 315.96967 DYNA EXTERN> -1840.74225 -3730.92373 0.00000 -2531.54694 0.00000 DYNA PRESS> 0.00000 -583.46148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372500 UPDECI: Nonbond update at step 1372520 UPDECI: Nonbond update at step 1372540 UPDECI: Nonbond update at step 1372560 UPDECI: Nonbond update at step 1372580 DYNA> 1372600 2745.20000 -3797.64960 2018.62581 -5816.27541 295.85517 DYNA PROP> 21.37696 -3777.74360 2077.16347 19.90600 1817.71613 DYNA INTERN> 698.80246 917.56014 0.00000 342.57153 321.02234 DYNA EXTERN> -1850.51649 -3707.29418 0.00000 -2538.42120 0.00000 DYNA PRESS> 0.00000 -1211.81075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1372600 2745.20000 -3797.64960 2018.62581 -5816.27541 295.85517 DYNA PROP> 21.37696 -3779.64019 2077.16347 18.00941 1817.71613 DYNA INTERN> 698.80246 917.56014 0.00000 342.57153 321.02234 DYNA EXTERN> -1850.51649 -3707.29418 0.00000 -2538.42120 0.00000 DYNA PRESS> 0.00000 -1211.81075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372600 UPDECI: Nonbond update at step 1372620 UPDECI: Nonbond update at step 1372640 UPDECI: Nonbond update at step 1372660 UPDECI: Nonbond update at step 1372680 DYNA> 1372700 2745.40000 -3798.93235 2056.11344 -5855.04579 301.34945 DYNA PROP> 21.06271 -3777.57364 2113.60648 21.35871 2954.79954 DYNA INTERN> 682.29822 936.08450 0.00000 366.55942 289.88487 DYNA EXTERN> -1880.11875 -3714.43913 0.00000 -2535.31493 0.00000 DYNA PRESS> 0.00000 -1969.86636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372700 UPDECI: Nonbond update at step 1372720 UPDECI: Nonbond update at step 1372740 UPDECI: Nonbond update at step 1372760 UPDECI: Nonbond update at step 1372780 DYNA> 1372800 2745.60000 -3796.96921 2049.94195 -5846.91116 300.44494 DYNA PROP> 21.35634 -3777.46840 2108.45745 19.50081 2908.29671 DYNA INTERN> 687.96790 956.92104 0.00000 354.55221 288.23887 DYNA EXTERN> -1857.29161 -3734.08290 0.00000 -2543.21668 0.00000 DYNA PRESS> 0.00000 -1938.86448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1372800 2745.60000 -3796.96921 2049.94195 -5846.91116 300.44494 DYNA PROP> 21.35634 -3784.25546 2108.45745 12.71375 2908.29671 DYNA INTERN> 687.96790 956.92104 0.00000 354.55221 288.23887 DYNA EXTERN> -1857.29161 -3734.08290 0.00000 -2543.21668 0.00000 DYNA PRESS> 0.00000 -1938.86448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372800 UPDECI: Nonbond update at step 1372820 UPDECI: Nonbond update at step 1372840 UPDECI: Nonbond update at step 1372860 UPDECI: Nonbond update at step 1372880 DYNA> 1372900 2745.80000 -3795.23925 2030.01590 -5825.25515 297.52453 DYNA PROP> 21.52136 -3776.76249 2089.32274 18.47675 313.80141 DYNA INTERN> 688.23321 919.83585 0.00000 374.57997 313.66296 DYNA EXTERN> -1843.56055 -3748.45212 0.00000 -2529.55447 0.00000 DYNA PRESS> 0.00000 -209.20094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1372900 UPDECI: Nonbond update at step 1372920 UPDECI: Nonbond update at step 1372940 UPDECI: Nonbond update at step 1372960 UPDECI: Nonbond update at step 1372980 DYNA> 1373000 2746.00000 -3795.22970 2041.58808 -5836.81778 299.22058 DYNA PROP> 21.53693 -3777.68949 2101.84467 17.54022 2039.41561 DYNA INTERN> 669.61477 961.05403 0.00000 342.36542 303.40256 DYNA EXTERN> -1845.03498 -3723.70340 0.00000 -2544.51618 0.00000 DYNA PRESS> 0.00000 -1359.61040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2746.00000 -3797.28433 2034.46194 -5831.74627 298.17615 AVER PROP> 21.38766 -3777.61896 2093.46166 19.66537 2113.41878 AVER INTERN> 677.77815 934.08434 0.00000 369.69505 306.78954 AVER EXTERN> -1853.60655 -3726.24597 0.00000 -2540.24083 0.00000 AVER PRESS> 0.00000 -1408.94586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2746.00000 1.26854 24.09350 24.80221 3.53121 FLUC PROP> 0.21624 0.61326 23.45867 1.14881 703.37630 FLUC INTERN> 17.97666 19.65297 0.00000 11.91660 11.71817 FLUC EXTERN> 17.39332 20.03301 0.00000 9.02078 0.00000 FLUC PRESS> 0.00000 468.91754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71446816E-03 1.71446816E-03 E AT STEP 0 : -3778.4771 -3778.4771 CORR. COEFFICIENT : 0.80703774 0.80703774 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1373000 2746.00000 -3795.22970 2041.58808 -5836.81778 299.22058 DYNA PROP> 21.53693 -3773.61424 2101.84467 21.61546 2039.41561 DYNA INTERN> 669.61477 961.05403 0.00000 342.36542 303.40256 DYNA EXTERN> -1845.03498 -3723.70340 0.00000 -2544.51618 0.00000 DYNA PRESS> 0.00000 -1359.61040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373000 UPDECI: Nonbond update at step 1373020 UPDECI: Nonbond update at step 1373040 UPDECI: Nonbond update at step 1373060 UPDECI: Nonbond update at step 1373080 DYNA> 1373100 2746.20000 -3797.62749 2037.04273 -5834.67023 298.55440 DYNA PROP> 21.14144 -3777.63715 2094.89779 19.99034 1712.57764 DYNA INTERN> 635.49772 966.56774 0.00000 373.59169 322.13960 DYNA EXTERN> -1868.41119 -3716.05762 0.00000 -2547.99817 0.00000 DYNA PRESS> 0.00000 -1141.71843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373100 UPDECI: Nonbond update at step 1373120 UPDECI: Nonbond update at step 1373140 UPDECI: Nonbond update at step 1373160 UPDECI: Nonbond update at step 1373180 DYNA> 1373200 2746.40000 -3794.23745 2017.34155 -5811.57900 295.66694 DYNA PROP> 21.64247 -3777.06539 2078.22907 17.17206 3043.16002 DYNA INTERN> 694.71940 949.37147 0.00000 379.74158 298.62840 DYNA EXTERN> -1828.05963 -3763.26386 0.00000 -2542.71637 0.00000 DYNA PRESS> 0.00000 -2028.77335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1373200 2746.40000 -3794.23745 2017.34155 -5811.57900 295.66694 DYNA PROP> 21.64247 -3771.14728 2078.22907 23.09017 3043.16002 DYNA INTERN> 694.71940 949.37147 0.00000 379.74158 298.62840 DYNA EXTERN> -1828.05963 -3763.26386 0.00000 -2542.71637 0.00000 DYNA PRESS> 0.00000 -2028.77335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373200 UPDECI: Nonbond update at step 1373220 UPDECI: Nonbond update at step 1373240 UPDECI: Nonbond update at step 1373260 UPDECI: Nonbond update at step 1373280 DYNA> 1373300 2746.60000 -3797.19787 2057.84841 -5855.04627 301.60374 DYNA PROP> 20.99967 -3776.71562 2115.56300 20.48224 1625.47517 DYNA INTERN> 649.45566 956.48040 0.00000 367.20174 305.55814 DYNA EXTERN> -1840.88486 -3742.24195 0.00000 -2550.61539 0.00000 DYNA PRESS> 0.00000 -1083.65011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373300 UPDECI: Nonbond update at step 1373320 UPDECI: Nonbond update at step 1373340 UPDECI: Nonbond update at step 1373360 UPDECI: Nonbond update at step 1373380 DYNA> 1373400 2746.80000 -3795.20045 1982.01576 -5777.21621 290.48950 DYNA PROP> 21.35064 -3776.41117 2041.39919 18.78928 1950.18296 DYNA INTERN> 683.83955 977.27718 0.00000 380.52184 312.80976 DYNA EXTERN> -1841.18528 -3741.94252 0.00000 -2548.53674 0.00000 DYNA PRESS> 0.00000 -1300.12198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1373400 2746.80000 -3795.20045 1982.01576 -5777.21621 290.48950 DYNA PROP> 21.35064 -3763.95091 2041.39919 31.24954 1950.18296 DYNA INTERN> 683.83955 977.27718 0.00000 380.52184 312.80976 DYNA EXTERN> -1841.18528 -3741.94252 0.00000 -2548.53674 0.00000 DYNA PRESS> 0.00000 -1300.12198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373400 UPDECI: Nonbond update at step 1373420 UPDECI: Nonbond update at step 1373440 UPDECI: Nonbond update at step 1373460 UPDECI: Nonbond update at step 1373480 DYNA> 1373500 2747.00000 -3795.73738 2018.13288 -5813.87026 295.78292 DYNA PROP> 21.61653 -3776.96776 2077.68319 18.76962 2474.96924 DYNA INTERN> 688.57771 948.66841 0.00000 350.37075 299.99025 DYNA EXTERN> -1851.17124 -3709.74719 0.00000 -2540.55895 0.00000 DYNA PRESS> 0.00000 -1649.97949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373500 UPDECI: Nonbond update at step 1373520 UPDECI: Nonbond update at step 1373540 UPDECI: Nonbond update at step 1373560 UPDECI: Nonbond update at step 1373580 DYNA> 1373600 2747.20000 -3795.93481 2027.03205 -5822.96686 297.08721 DYNA PROP> 21.37693 -3776.73659 2086.08443 19.19822 2045.36620 DYNA INTERN> 680.70548 951.73094 0.00000 368.22841 296.63631 DYNA EXTERN> -1840.93004 -3751.17454 0.00000 -2528.16341 0.00000 DYNA PRESS> 0.00000 -1363.57747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1373600 2747.20000 -3795.93481 2027.03205 -5822.96686 297.08721 DYNA PROP> 21.37693 -3775.06555 2086.08443 20.86927 2045.36620 DYNA INTERN> 680.70548 951.73094 0.00000 368.22841 296.63631 DYNA EXTERN> -1840.93004 -3751.17454 0.00000 -2528.16341 0.00000 DYNA PRESS> 0.00000 -1363.57747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373600 UPDECI: Nonbond update at step 1373620 UPDECI: Nonbond update at step 1373640 UPDECI: Nonbond update at step 1373660 UPDECI: Nonbond update at step 1373680 DYNA> 1373700 2747.40000 -3797.83037 2041.35170 -5839.18207 299.18593 DYNA PROP> 21.10121 -3777.36139 2099.56484 20.46898 1597.49228 DYNA INTERN> 654.20907 953.76709 0.00000 387.02370 300.19330 DYNA EXTERN> -1833.57565 -3747.98697 0.00000 -2552.81261 0.00000 DYNA PRESS> 0.00000 -1064.99485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373700 UPDECI: Nonbond update at step 1373720 UPDECI: Nonbond update at step 1373740 UPDECI: Nonbond update at step 1373760 UPDECI: Nonbond update at step 1373780 DYNA> 1373800 2747.60000 -3797.48968 2046.56575 -5844.05543 299.95012 DYNA PROP> 21.16664 -3777.06546 2104.44845 20.42422 2516.30329 DYNA INTERN> 675.21054 950.75160 0.00000 376.21142 308.43718 DYNA EXTERN> -1884.41520 -3713.95449 0.00000 -2556.29648 0.00000 DYNA PRESS> 0.00000 -1677.53553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1373800 2747.60000 -3797.48968 2046.56575 -5844.05543 299.95012 DYNA PROP> 21.16664 -3778.65818 2104.44845 18.83149 2516.30329 DYNA INTERN> 675.21054 950.75160 0.00000 376.21142 308.43718 DYNA EXTERN> -1884.41520 -3713.95449 0.00000 -2556.29648 0.00000 DYNA PRESS> 0.00000 -1677.53553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373800 UPDECI: Nonbond update at step 1373820 UPDECI: Nonbond update at step 1373840 UPDECI: Nonbond update at step 1373860 UPDECI: Nonbond update at step 1373880 DYNA> 1373900 2747.80000 -3794.81796 1988.28604 -5783.10400 291.40849 DYNA PROP> 21.47444 -3777.14306 2048.29260 17.67490 1638.16746 DYNA INTERN> 676.20879 953.16822 0.00000 374.19576 290.44773 DYNA EXTERN> -1829.84718 -3691.55604 0.00000 -2555.72128 0.00000 DYNA PRESS> 0.00000 -1092.11164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1373900 UPDECI: Nonbond update at step 1373920 UPDECI: Nonbond update at step 1373940 UPDECI: Nonbond update at step 1373960 UPDECI: Nonbond update at step 1373980 DYNA> 1374000 2748.00000 -3796.77090 2075.86750 -5872.63840 304.24466 DYNA PROP> 21.12203 -3776.55752 2133.63407 20.21338 3215.15621 DYNA INTERN> 658.87359 933.51779 0.00000 376.44573 315.45395 DYNA EXTERN> -1875.75789 -3721.15712 0.00000 -2560.01445 0.00000 DYNA PRESS> 0.00000 -2143.43747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2748.00000 -3796.52482 2031.21001 -5827.73483 297.69954 AVER PROP> 21.31931 -3776.99077 2089.80240 19.53406 2093.63139 AVER INTERN> 671.17185 935.28252 0.00000 375.07932 308.13242 AVER EXTERN> -1839.97151 -3730.10733 0.00000 -2547.32211 0.00000 AVER PRESS> 0.00000 -1395.75426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2748.00000 1.11336 25.26979 25.98881 3.70361 FLUC PROP> 0.21958 0.38184 24.68234 1.14439 712.63103 FLUC INTERN> 17.98677 20.38806 0.00000 11.00764 12.67574 FLUC EXTERN> 16.48181 20.50474 0.00000 7.04901 0.00000 FLUC PRESS> 0.00000 475.08735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.91164144E-04 2.91164144E-04 E AT STEP 0 : -3777.1365 -3777.1365 CORR. COEFFICIENT : 0.22012497 0.22012497 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1374000 2748.00000 -3796.77090 2075.86750 -5872.63840 304.24466 DYNA PROP> 21.12203 -3770.23730 2133.63407 26.53360 3215.15621 DYNA INTERN> 658.87359 933.51779 0.00000 376.44573 315.45395 DYNA EXTERN> -1875.75789 -3721.15712 0.00000 -2560.01445 0.00000 DYNA PRESS> 0.00000 -2143.43747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374000 UPDECI: Nonbond update at step 1374020 UPDECI: Nonbond update at step 1374040 UPDECI: Nonbond update at step 1374060 UPDECI: Nonbond update at step 1374080 DYNA> 1374100 2748.20000 -3797.78583 2045.60638 -5843.39221 299.80951 DYNA PROP> 21.09534 -3776.78273 2102.99785 21.00310 1383.97232 DYNA INTERN> 648.16319 939.44855 0.00000 356.87880 320.27705 DYNA EXTERN> -1853.58068 -3693.11688 0.00000 -2561.46224 0.00000 DYNA PRESS> 0.00000 -922.64822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374100 UPDECI: Nonbond update at step 1374120 UPDECI: Nonbond update at step 1374140 UPDECI: Nonbond update at step 1374160 UPDECI: Nonbond update at step 1374180 DYNA> 1374200 2748.40000 -3795.67512 2042.52291 -5838.19804 299.35759 DYNA PROP> 21.21168 -3775.85734 2101.35080 19.81779 1919.49912 DYNA INTERN> 660.33256 923.94542 0.00000 363.69218 313.90503 DYNA EXTERN> -1852.98563 -3704.14051 0.00000 -2542.94709 0.00000 DYNA PRESS> 0.00000 -1279.66608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1374200 2748.40000 -3795.67512 2042.52291 -5838.19804 299.35759 DYNA PROP> 21.21168 -3770.30010 2101.35080 25.37502 1919.49912 DYNA INTERN> 660.33256 923.94542 0.00000 363.69218 313.90503 DYNA EXTERN> -1852.98563 -3704.14051 0.00000 -2542.94709 0.00000 DYNA PRESS> 0.00000 -1279.66608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374200 UPDECI: Nonbond update at step 1374220 UPDECI: Nonbond update at step 1374240 UPDECI: Nonbond update at step 1374260 UPDECI: Nonbond update at step 1374280 DYNA> 1374300 2748.60000 -3795.18082 2026.76310 -5821.94391 297.04779 DYNA PROP> 21.38545 -3775.32416 2085.70380 19.85665 1559.14652 DYNA INTERN> 668.22287 928.27069 0.00000 361.93188 296.09667 DYNA EXTERN> -1846.30395 -3687.25488 0.00000 -2542.90719 0.00000 DYNA PRESS> 0.00000 -1039.43101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374300 UPDECI: Nonbond update at step 1374320 UPDECI: Nonbond update at step 1374340 UPDECI: Nonbond update at step 1374360 UPDECI: Nonbond update at step 1374380 DYNA> 1374400 2748.80000 -3794.46299 2044.11787 -5838.58086 299.59135 DYNA PROP> 21.29768 -3775.16659 2102.89768 19.29639 1312.22670 DYNA INTERN> 659.85808 932.67229 0.00000 371.79655 303.57443 DYNA EXTERN> -1846.85770 -3733.58598 0.00000 -2526.03852 0.00000 DYNA PRESS> 0.00000 -874.81780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1374400 2748.80000 -3794.46299 2044.11787 -5838.58086 299.59135 DYNA PROP> 21.29768 -3779.64056 2102.89768 14.82243 1312.22670 DYNA INTERN> 659.85808 932.67229 0.00000 371.79655 303.57443 DYNA EXTERN> -1846.85770 -3733.58598 0.00000 -2526.03852 0.00000 DYNA PRESS> 0.00000 -874.81780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374400 UPDECI: Nonbond update at step 1374420 UPDECI: Nonbond update at step 1374440 UPDECI: Nonbond update at step 1374460 UPDECI: Nonbond update at step 1374480 DYNA> 1374500 2749.00000 -3795.04607 2043.27196 -5838.31804 299.46737 DYNA PROP> 21.26578 -3774.83971 2101.99733 20.20637 505.10457 DYNA INTERN> 667.43020 925.67384 0.00000 374.42082 283.90462 DYNA EXTERN> -1837.56203 -3723.60920 0.00000 -2528.57628 0.00000 DYNA PRESS> 0.00000 -336.73638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374500 UPDECI: Nonbond update at step 1374520 UPDECI: Nonbond update at step 1374540 UPDECI: Nonbond update at step 1374560 UPDECI: Nonbond update at step 1374580 DYNA> 1374600 2749.20000 -3795.66607 2030.16938 -5825.83545 297.54702 DYNA PROP> 21.36416 -3775.43365 2088.20426 20.23242 656.18724 DYNA INTERN> 661.40020 932.17752 0.00000 378.76780 291.36072 DYNA EXTERN> -1816.22347 -3741.66341 0.00000 -2531.65480 0.00000 DYNA PRESS> 0.00000 -437.45816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1374600 2749.20000 -3795.66607 2030.16938 -5825.83545 297.54702 DYNA PROP> 21.36416 -3777.80592 2088.20426 17.86015 656.18724 DYNA INTERN> 661.40020 932.17752 0.00000 378.76780 291.36072 DYNA EXTERN> -1816.22347 -3741.66341 0.00000 -2531.65480 0.00000 DYNA PRESS> 0.00000 -437.45816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374600 UPDECI: Nonbond update at step 1374620 UPDECI: Nonbond update at step 1374640 UPDECI: Nonbond update at step 1374660 UPDECI: Nonbond update at step 1374680 DYNA> 1374700 2749.40000 -3792.94258 2028.65772 -5821.60030 297.32547 DYNA PROP> 21.36239 -3775.89718 2088.96473 17.04541 1533.62945 DYNA INTERN> 644.89442 963.38224 0.00000 388.31353 314.26266 DYNA EXTERN> -1850.87212 -3747.17829 0.00000 -2534.40273 0.00000 DYNA PRESS> 0.00000 -1022.41963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374700 UPDECI: Nonbond update at step 1374720 UPDECI: Nonbond update at step 1374740 UPDECI: Nonbond update at step 1374760 UPDECI: Nonbond update at step 1374780 DYNA> 1374800 2749.60000 -3795.47453 2058.08516 -5853.55969 301.63843 DYNA PROP> 21.13648 -3775.51912 2115.79812 19.95541 2489.66428 DYNA INTERN> 650.34780 957.53905 0.00000 352.25377 298.49711 DYNA EXTERN> -1884.22369 -3678.18518 0.00000 -2549.78854 0.00000 DYNA PRESS> 0.00000 -1659.77618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1374800 2749.60000 -3795.47453 2058.08516 -5853.55969 301.63843 DYNA PROP> 21.13648 -3772.87516 2115.79812 22.59937 2489.66428 DYNA INTERN> 650.34780 957.53905 0.00000 352.25377 298.49711 DYNA EXTERN> -1884.22369 -3678.18518 0.00000 -2549.78854 0.00000 DYNA PRESS> 0.00000 -1659.77618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374800 UPDECI: Nonbond update at step 1374820 UPDECI: Nonbond update at step 1374840 UPDECI: Nonbond update at step 1374860 UPDECI: Nonbond update at step 1374880 DYNA> 1374900 2749.80000 -3797.15696 2076.24433 -5873.40129 304.29989 DYNA PROP> 20.83022 -3776.28831 2132.97814 20.86865 2620.82964 DYNA INTERN> 653.27684 946.51255 0.00000 356.05221 288.23626 DYNA EXTERN> -1862.64241 -3704.40645 0.00000 -2550.43029 0.00000 DYNA PRESS> 0.00000 -1747.21976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1374900 UPDECI: Nonbond update at step 1374920 UPDECI: Nonbond update at step 1374940 UPDECI: Nonbond update at step 1374960 UPDECI: Nonbond update at step 1374980 DYNA> 1375000 2750.00000 -3796.42636 2042.20118 -5838.62754 299.31044 DYNA PROP> 20.97537 -3776.02251 2099.14402 20.40385 2543.29153 DYNA INTERN> 655.71791 921.26407 0.00000 401.35321 298.55385 DYNA EXTERN> -1848.16664 -3705.24072 0.00000 -2562.10923 0.00000 DYNA PRESS> 0.00000 -1695.52769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2750.00000 -3795.28421 2034.14790 -5829.43211 298.13013 AVER PROP> 21.26509 -3775.77317 2092.68912 19.51104 2099.91618 AVER INTERN> 668.72095 936.12745 0.00000 369.02435 301.00483 AVER EXTERN> -1851.23168 -3708.95184 0.00000 -2544.12619 0.00000 AVER PRESS> 0.00000 -1399.94412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2750.00000 1.36933 23.95744 24.81062 3.51127 FLUC PROP> 0.25434 0.64346 23.11249 1.35936 678.70621 FLUC INTERN> 18.07173 20.50254 0.00000 12.64675 11.96162 FLUC EXTERN> 19.03697 19.36671 0.00000 11.79318 0.00000 FLUC PRESS> 0.00000 452.47080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.56704851E-04 3.56704851E-04 E AT STEP 0 : -3775.9517 -3775.9517 CORR. COEFFICIENT : 0.16002787 0.16002787 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1375000 2750.00000 -3796.42636 2042.20118 -5838.62754 299.31044 DYNA PROP> 20.97537 -3778.75395 2099.14402 17.67241 2543.29153 DYNA INTERN> 655.71791 921.26407 0.00000 401.35321 298.55385 DYNA EXTERN> -1848.16664 -3705.24072 0.00000 -2562.10923 0.00000 DYNA PRESS> 0.00000 -1695.52769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375000 UPDECI: Nonbond update at step 1375020 UPDECI: Nonbond update at step 1375040 UPDECI: Nonbond update at step 1375060 UPDECI: Nonbond update at step 1375080 DYNA> 1375100 2750.20000 -3794.72459 2016.80916 -5811.53376 295.58891 DYNA PROP> 21.07883 -3775.46923 2074.74338 19.25536 2447.26656 DYNA INTERN> 659.10016 966.55285 0.00000 371.20437 297.51219 DYNA EXTERN> -1844.58419 -3711.11828 0.00000 -2550.20085 0.00000 DYNA PRESS> 0.00000 -1631.51104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375100 UPDECI: Nonbond update at step 1375120 UPDECI: Nonbond update at step 1375140 UPDECI: Nonbond update at step 1375160 UPDECI: Nonbond update at step 1375180 DYNA> 1375200 2750.40000 -3795.67539 2043.30838 -5838.98377 299.47271 DYNA PROP> 20.81220 -3775.53783 2099.87662 20.13756 1738.74227 DYNA INTERN> 646.39045 983.85432 0.00000 368.28295 312.82459 DYNA EXTERN> -1884.86075 -3711.06328 0.00000 -2554.41206 0.00000 DYNA PRESS> 0.00000 -1159.16151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1375200 2750.40000 -3795.67539 2043.30838 -5838.98377 299.47271 DYNA PROP> 20.81220 -3775.24571 2099.87662 20.42968 1738.74227 DYNA INTERN> 646.39045 983.85432 0.00000 368.28295 312.82459 DYNA EXTERN> -1884.86075 -3711.06328 0.00000 -2554.41206 0.00000 DYNA PRESS> 0.00000 -1159.16151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375200 UPDECI: Nonbond update at step 1375220 UPDECI: Nonbond update at step 1375240 UPDECI: Nonbond update at step 1375260 UPDECI: Nonbond update at step 1375280 DYNA> 1375300 2750.60000 -3794.80264 2067.39246 -5862.19510 303.00254 DYNA PROP> 20.95470 -3775.15309 2123.89304 19.64955 3132.68391 DYNA INTERN> 639.91536 948.31769 0.00000 379.20240 283.51718 DYNA EXTERN> -1853.20119 -3715.55455 0.00000 -2544.39199 0.00000 DYNA PRESS> 0.00000 -2088.45594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375300 UPDECI: Nonbond update at step 1375320 UPDECI: Nonbond update at step 1375340 UPDECI: Nonbond update at step 1375360 UPDECI: Nonbond update at step 1375380 DYNA> 1375400 2750.80000 -3794.78381 2065.42420 -5860.20800 302.71406 DYNA PROP> 21.15507 -3775.03532 2122.63187 19.74848 2148.90744 DYNA INTERN> 694.17580 911.91799 0.00000 369.82617 314.16766 DYNA EXTERN> -1883.85570 -3740.19507 0.00000 -2526.24485 0.00000 DYNA PRESS> 0.00000 -1432.60496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1375400 2750.80000 -3794.78381 2065.42420 -5860.20800 302.71406 DYNA PROP> 21.15507 -3774.30138 2122.63187 20.48243 2148.90744 DYNA INTERN> 694.17580 911.91799 0.00000 369.82617 314.16766 DYNA EXTERN> -1883.85570 -3740.19507 0.00000 -2526.24485 0.00000 DYNA PRESS> 0.00000 -1432.60496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375400 UPDECI: Nonbond update at step 1375420 UPDECI: Nonbond update at step 1375440 UPDECI: Nonbond update at step 1375460 UPDECI: Nonbond update at step 1375480 DYNA> 1375500 2751.00000 -3794.86522 2029.50745 -5824.37267 297.45001 DYNA PROP> 21.04923 -3775.46480 2087.37826 19.40042 1463.21896 DYNA INTERN> 664.80797 935.05793 0.00000 368.49592 318.00411 DYNA EXTERN> -1848.69056 -3719.58691 0.00000 -2542.46114 0.00000 DYNA PRESS> 0.00000 -975.47931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375500 UPDECI: Nonbond update at step 1375520 UPDECI: Nonbond update at step 1375540 UPDECI: Nonbond update at step 1375560 UPDECI: Nonbond update at step 1375580 DYNA> 1375600 2751.20000 -3793.70739 2026.29189 -5819.99928 296.97873 DYNA PROP> 21.39964 -3775.30176 2085.35474 18.40563 2757.41940 DYNA INTERN> 696.63984 918.95535 0.00000 358.00841 311.80387 DYNA EXTERN> -1807.16798 -3740.72628 0.00000 -2557.51249 0.00000 DYNA PRESS> 0.00000 -1838.27960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1375600 2751.20000 -3793.70739 2026.29189 -5819.99928 296.97873 DYNA PROP> 21.39964 -3767.50994 2085.35474 26.19745 2757.41940 DYNA INTERN> 696.63984 918.95535 0.00000 358.00841 311.80387 DYNA EXTERN> -1807.16798 -3740.72628 0.00000 -2557.51249 0.00000 DYNA PRESS> 0.00000 -1838.27960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375600 UPDECI: Nonbond update at step 1375620 UPDECI: Nonbond update at step 1375640 UPDECI: Nonbond update at step 1375660 UPDECI: Nonbond update at step 1375680 DYNA> 1375700 2751.40000 -3794.40671 2050.49547 -5844.90218 300.52607 DYNA PROP> 20.99522 -3774.28847 2107.73648 20.11823 920.23825 DYNA INTERN> 654.12393 891.99166 0.00000 381.76268 300.61512 DYNA EXTERN> -1831.57339 -3692.93313 0.00000 -2548.88904 0.00000 DYNA PRESS> 0.00000 -613.49217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375700 UPDECI: Nonbond update at step 1375720 UPDECI: Nonbond update at step 1375740 UPDECI: Nonbond update at step 1375760 UPDECI: Nonbond update at step 1375780 DYNA> 1375800 2751.60000 -3792.90816 2037.46808 -5830.37623 298.61674 DYNA PROP> 21.21295 -3773.80724 2096.08425 19.10091 2523.04323 DYNA INTERN> 658.82257 943.70518 0.00000 357.06277 302.93361 DYNA EXTERN> -1861.20808 -3685.58164 0.00000 -2546.11065 0.00000 DYNA PRESS> 0.00000 -1682.02882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1375800 2751.60000 -3792.90816 2037.46808 -5830.37623 298.61674 DYNA PROP> 21.21295 -3779.12032 2096.08425 13.78784 2523.04323 DYNA INTERN> 658.82257 943.70518 0.00000 357.06277 302.93361 DYNA EXTERN> -1861.20808 -3685.58164 0.00000 -2546.11065 0.00000 DYNA PRESS> 0.00000 -1682.02882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375800 UPDECI: Nonbond update at step 1375820 UPDECI: Nonbond update at step 1375840 UPDECI: Nonbond update at step 1375860 UPDECI: Nonbond update at step 1375880 DYNA> 1375900 2751.80000 -3795.72561 2070.06307 -5865.78867 303.39395 DYNA PROP> 20.69197 -3774.00575 2125.79536 21.71986 1199.00641 DYNA INTERN> 627.37585 939.76661 0.00000 368.22520 296.81473 DYNA EXTERN> -1844.70559 -3709.01635 0.00000 -2544.24913 0.00000 DYNA PRESS> 0.00000 -799.33761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1375900 UPDECI: Nonbond update at step 1375920 UPDECI: Nonbond update at step 1375940 UPDECI: Nonbond update at step 1375960 UPDECI: Nonbond update at step 1375980 DYNA> 1376000 2752.00000 -3794.29363 2032.98327 -5827.27690 297.95943 DYNA PROP> 21.02582 -3774.66000 2090.24669 19.63363 2612.67593 DYNA INTERN> 639.79352 963.01970 0.00000 379.38892 299.48315 DYNA EXTERN> -1858.32991 -3711.07317 0.00000 -2539.55911 0.00000 DYNA PRESS> 0.00000 -1741.78395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2752.00000 -3794.20842 2032.98548 -5827.19390 297.95976 AVER PROP> 21.13026 -3774.91697 2090.85827 19.29145 2109.34630 AVER INTERN> 662.85554 939.47213 0.00000 375.09722 299.90100 AVER EXTERN> -1845.55200 -3712.91484 0.00000 -2546.05295 0.00000 AVER PRESS> 0.00000 -1406.23087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2752.00000 1.16047 26.35178 26.88162 3.86219 FLUC PROP> 0.20375 0.69639 25.74675 1.04922 881.58619 FLUC INTERN> 18.63499 21.14162 0.00000 13.68300 11.89886 FLUC EXTERN> 19.47698 19.22458 0.00000 8.08391 0.00000 FLUC PRESS> 0.00000 587.72413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07740528E-03 2.07740528E-03 E AT STEP 0 : -3775.9567 -3775.9567 CORR. COEFFICIENT : 0.86115410 0.86115410 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1376000 2752.00000 -3794.29363 2032.98327 -5827.27690 297.95943 DYNA PROP> 21.02582 -3772.51041 2090.24669 21.78322 2612.67593 DYNA INTERN> 639.79352 963.01970 0.00000 379.38892 299.48315 DYNA EXTERN> -1858.32991 -3711.07317 0.00000 -2539.55911 0.00000 DYNA PRESS> 0.00000 -1741.78395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376000 UPDECI: Nonbond update at step 1376020 UPDECI: Nonbond update at step 1376040 UPDECI: Nonbond update at step 1376060 UPDECI: Nonbond update at step 1376080 DYNA> 1376100 2752.20000 -3793.83749 2022.36074 -5816.19823 296.40257 DYNA PROP> 21.05393 -3774.94891 2080.28183 18.88857 2372.13749 DYNA INTERN> 643.53630 950.95158 0.00000 392.31906 308.75016 DYNA EXTERN> -1873.25656 -3692.96884 0.00000 -2545.52992 0.00000 DYNA PRESS> 0.00000 -1581.42499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376100 UPDECI: Nonbond update at step 1376120 UPDECI: Nonbond update at step 1376140 UPDECI: Nonbond update at step 1376160 UPDECI: Nonbond update at step 1376180 DYNA> 1376200 2752.40000 -3793.94493 2061.84347 -5855.78840 302.18926 DYNA PROP> 21.24070 -3774.32486 2119.13605 19.62007 2796.61330 DYNA INTERN> 689.85999 916.27009 0.00000 387.49594 278.60386 DYNA EXTERN> -1872.19072 -3718.91588 0.00000 -2536.91168 0.00000 DYNA PRESS> 0.00000 -1864.40887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1376200 2752.40000 -3793.94493 2061.84347 -5855.78840 302.18926 DYNA PROP> 21.24070 -3774.36351 2119.13605 19.58142 2796.61330 DYNA INTERN> 689.85999 916.27009 0.00000 387.49594 278.60386 DYNA EXTERN> -1872.19072 -3718.91588 0.00000 -2536.91168 0.00000 DYNA PRESS> 0.00000 -1864.40887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376200 UPDECI: Nonbond update at step 1376220 UPDECI: Nonbond update at step 1376240 UPDECI: Nonbond update at step 1376260 UPDECI: Nonbond update at step 1376280 DYNA> 1376300 2752.60000 -3794.39370 2046.67246 -5841.06616 299.96576 DYNA PROP> 20.73247 -3774.52264 2103.04444 19.87106 1664.10373 DYNA INTERN> 620.85325 945.20093 0.00000 389.38739 322.46825 DYNA EXTERN> -1857.73832 -3716.54438 0.00000 -2544.69328 0.00000 DYNA PRESS> 0.00000 -1109.40249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376300 UPDECI: Nonbond update at step 1376320 UPDECI: Nonbond update at step 1376340 UPDECI: Nonbond update at step 1376360 UPDECI: Nonbond update at step 1376380 DYNA> 1376400 2752.80000 -3793.21471 2040.68644 -5833.90115 299.08843 DYNA PROP> 21.14681 -3774.41114 2098.46073 18.80357 3252.69248 DYNA INTERN> 665.10362 923.39449 0.00000 370.40230 306.68111 DYNA EXTERN> -1856.29953 -3685.67562 0.00000 -2557.50752 0.00000 DYNA PRESS> 0.00000 -2168.46166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1376400 2752.80000 -3793.21471 2040.68644 -5833.90115 299.08843 DYNA PROP> 21.14681 -3770.89723 2098.46073 22.31748 3252.69248 DYNA INTERN> 665.10362 923.39449 0.00000 370.40230 306.68111 DYNA EXTERN> -1856.29953 -3685.67562 0.00000 -2557.50752 0.00000 DYNA PRESS> 0.00000 -2168.46166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376400 UPDECI: Nonbond update at step 1376420 UPDECI: Nonbond update at step 1376440 UPDECI: Nonbond update at step 1376460 UPDECI: Nonbond update at step 1376480 DYNA> 1376500 2753.00000 -3795.13445 2026.55019 -5821.68464 297.01658 DYNA PROP> 20.58581 -3774.01254 2082.05159 21.12191 1763.44641 DYNA INTERN> 642.35356 931.97484 0.00000 396.85371 302.99692 DYNA EXTERN> -1806.01299 -3752.36003 0.00000 -2537.49065 0.00000 DYNA PRESS> 0.00000 -1175.63094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376500 UPDECI: Nonbond update at step 1376520 UPDECI: Nonbond update at step 1376540 UPDECI: Nonbond update at step 1376560 UPDECI: Nonbond update at step 1376580 DYNA> 1376600 2753.20000 -3793.88818 2041.45417 -5835.34235 299.20095 DYNA PROP> 21.03595 -3774.87089 2099.08838 19.01729 586.48591 DYNA INTERN> 650.72564 919.06926 0.00000 368.97355 295.66631 DYNA EXTERN> -1836.89504 -3680.61098 0.00000 -2552.27109 0.00000 DYNA PRESS> 0.00000 -390.99060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1376600 2753.20000 -3793.88818 2041.45417 -5835.34235 299.20095 DYNA PROP> 21.03595 -3778.75265 2099.08838 15.13553 586.48591 DYNA INTERN> 650.72564 919.06926 0.00000 368.97355 295.66631 DYNA EXTERN> -1836.89504 -3680.61098 0.00000 -2552.27109 0.00000 DYNA PRESS> 0.00000 -390.99060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376600 UPDECI: Nonbond update at step 1376620 UPDECI: Nonbond update at step 1376640 UPDECI: Nonbond update at step 1376660 UPDECI: Nonbond update at step 1376680 DYNA> 1376700 2753.40000 -3795.75025 2038.08137 -5833.83162 298.70663 DYNA PROP> 20.95817 -3774.85038 2094.17350 20.89986 1261.69266 DYNA INTERN> 643.83998 941.24945 0.00000 386.30420 280.18606 DYNA EXTERN> -1830.58059 -3694.63581 0.00000 -2560.19492 0.00000 DYNA PRESS> 0.00000 -841.12844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376700 UPDECI: Nonbond update at step 1376720 UPDECI: Nonbond update at step 1376740 UPDECI: Nonbond update at step 1376760 UPDECI: Nonbond update at step 1376780 DYNA> 1376800 2753.60000 -3793.75501 2029.32052 -5823.07553 297.42261 DYNA PROP> 21.17480 -3774.93992 2088.55903 18.81509 2019.76237 DYNA INTERN> 684.66242 932.63886 0.00000 366.44230 269.81368 DYNA EXTERN> -1843.65313 -3667.66309 0.00000 -2565.31657 0.00000 DYNA PRESS> 0.00000 -1346.50825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1376800 2753.60000 -3793.75501 2029.32052 -5823.07553 297.42261 DYNA PROP> 21.17480 -3778.66753 2088.55903 15.08748 2019.76237 DYNA INTERN> 684.66242 932.63886 0.00000 366.44230 269.81368 DYNA EXTERN> -1843.65313 -3667.66309 0.00000 -2565.31657 0.00000 DYNA PRESS> 0.00000 -1346.50825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376800 UPDECI: Nonbond update at step 1376820 UPDECI: Nonbond update at step 1376840 UPDECI: Nonbond update at step 1376860 UPDECI: Nonbond update at step 1376880 DYNA> 1376900 2753.80000 -3793.48430 2026.55185 -5820.03615 297.01683 DYNA PROP> 21.38107 -3774.98327 2086.16995 18.50103 954.23235 DYNA INTERN> 680.91237 987.96169 0.00000 364.61878 279.87119 DYNA EXTERN> -1843.67666 -3738.98057 0.00000 -2550.74295 0.00000 DYNA PRESS> 0.00000 -636.15490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1376900 UPDECI: Nonbond update at step 1376920 UPDECI: Nonbond update at step 1376940 UPDECI: Nonbond update at step 1376960 UPDECI: Nonbond update at step 1376980 DYNA> 1377000 2754.00000 -3793.51700 2049.86840 -5843.38540 300.43416 DYNA PROP> 21.20906 -3774.06439 2108.23128 19.45261 1348.21293 DYNA INTERN> 661.22644 918.15104 0.00000 380.79481 302.69542 DYNA EXTERN> -1871.37891 -3677.01328 0.00000 -2557.86092 0.00000 DYNA PRESS> 0.00000 -898.80862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2754.00000 -3793.82895 2031.60183 -5825.43079 297.75697 AVER PROP> 21.09841 -3774.57624 2089.36682 19.25272 2120.92786 AVER INTERN> 659.92572 936.38048 0.00000 379.71369 298.53220 AVER EXTERN> -1847.09978 -3703.48069 0.00000 -2549.40240 0.00000 AVER PRESS> 0.00000 -1413.95191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2754.00000 1.04195 22.22217 22.87104 3.25694 FLUC PROP> 0.21853 0.28104 21.66236 1.07931 844.70094 FLUC INTERN> 18.18257 19.08173 0.00000 13.69632 12.18542 FLUC EXTERN> 17.39890 22.45300 0.00000 10.30936 0.00000 FLUC PRESS> 0.00000 563.13396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.35179792E-06 2.35179792E-06 E AT STEP 0 : -3774.5774 -3774.5774 CORR. COEFFICIENT : 2.41573043E-03 2.41573043E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1377000 2754.00000 -3793.51700 2049.86840 -5843.38540 300.43416 DYNA PROP> 21.20906 -3776.32507 2108.23128 17.19193 1348.21293 DYNA INTERN> 661.22644 918.15104 0.00000 380.79481 302.69542 DYNA EXTERN> -1871.37891 -3677.01328 0.00000 -2557.86092 0.00000 DYNA PRESS> 0.00000 -898.80862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377000 UPDECI: Nonbond update at step 1377020 UPDECI: Nonbond update at step 1377040 UPDECI: Nonbond update at step 1377060 UPDECI: Nonbond update at step 1377080 DYNA> 1377100 2754.20000 -3794.72438 2070.42856 -5865.15294 303.44752 DYNA PROP> 21.00056 -3773.66714 2127.40148 21.05724 2328.65690 DYNA INTERN> 646.48866 907.46511 0.00000 384.95464 295.44621 DYNA EXTERN> -1884.87201 -3668.90301 0.00000 -2545.73254 0.00000 DYNA PRESS> 0.00000 -1552.43794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377100 UPDECI: Nonbond update at step 1377120 UPDECI: Nonbond update at step 1377140 UPDECI: Nonbond update at step 1377160 UPDECI: Nonbond update at step 1377180 DYNA> 1377200 2754.40000 -3794.63182 2056.24850 -5850.88032 301.36925 DYNA PROP> 20.92647 -3773.50411 2113.23842 21.12771 1898.34703 DYNA INTERN> 640.08066 944.85478 0.00000 371.67889 299.24943 DYNA EXTERN> -1902.23881 -3680.12437 0.00000 -2524.38091 0.00000 DYNA PRESS> 0.00000 -1265.56469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1377200 2754.40000 -3794.63182 2056.24850 -5850.88032 301.36925 DYNA PROP> 20.92647 -3783.40822 2113.23842 11.22360 1898.34703 DYNA INTERN> 640.08066 944.85478 0.00000 371.67889 299.24943 DYNA EXTERN> -1902.23881 -3680.12437 0.00000 -2524.38091 0.00000 DYNA PRESS> 0.00000 -1265.56469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377200 UPDECI: Nonbond update at step 1377220 UPDECI: Nonbond update at step 1377240 UPDECI: Nonbond update at step 1377260 UPDECI: Nonbond update at step 1377280 DYNA> 1377300 2754.60000 -3791.34803 2038.25798 -5829.60601 298.73251 DYNA PROP> 21.09196 -3772.38734 2096.69826 18.96069 1047.96278 DYNA INTERN> 641.92652 925.36970 0.00000 393.34142 288.11982 DYNA EXTERN> -1878.15849 -3692.01318 0.00000 -2508.19179 0.00000 DYNA PRESS> 0.00000 -698.64186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377300 UPDECI: Nonbond update at step 1377320 UPDECI: Nonbond update at step 1377340 UPDECI: Nonbond update at step 1377360 UPDECI: Nonbond update at step 1377380 DYNA> 1377400 2754.80000 -3792.94043 1995.99722 -5788.93765 292.53866 DYNA PROP> 21.06872 -3772.76911 2054.11326 20.17132 466.89347 DYNA INTERN> 644.54103 947.65286 0.00000 371.99771 301.05524 DYNA EXTERN> -1854.19471 -3680.89351 0.00000 -2519.09627 0.00000 DYNA PRESS> 0.00000 -311.26232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1377400 2754.80000 -3792.94043 1995.99722 -5788.93765 292.53866 DYNA PROP> 21.06872 -3774.38740 2054.11326 18.55303 466.89347 DYNA INTERN> 644.54103 947.65286 0.00000 371.99771 301.05524 DYNA EXTERN> -1854.19471 -3680.89351 0.00000 -2519.09627 0.00000 DYNA PRESS> 0.00000 -311.26232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377400 UPDECI: Nonbond update at step 1377420 UPDECI: Nonbond update at step 1377440 UPDECI: Nonbond update at step 1377460 UPDECI: Nonbond update at step 1377480 DYNA> 1377500 2755.00000 -3791.77766 2015.19326 -5806.97092 295.35208 DYNA PROP> 21.40282 -3773.06390 2074.61481 18.71376 1120.57048 DYNA INTERN> 654.40795 940.43065 0.00000 374.35254 311.72657 DYNA EXTERN> -1869.80706 -3682.66582 0.00000 -2535.41576 0.00000 DYNA PRESS> 0.00000 -747.04699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377500 UPDECI: Nonbond update at step 1377520 UPDECI: Nonbond update at step 1377540 UPDECI: Nonbond update at step 1377560 UPDECI: Nonbond update at step 1377580 DYNA> 1377600 2755.20000 -3793.52449 2020.90883 -5814.43332 296.18977 DYNA PROP> 21.21655 -3773.62242 2079.11915 19.90207 1728.93481 DYNA INTERN> 675.93221 933.14702 0.00000 366.52208 322.00860 DYNA EXTERN> -1866.29356 -3698.08106 0.00000 -2547.66861 0.00000 DYNA PRESS> 0.00000 -1152.62321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1377600 2755.20000 -3793.52449 2020.90883 -5814.43332 296.18977 DYNA PROP> 21.21655 -3776.06205 2079.11915 17.46244 1728.93481 DYNA INTERN> 675.93221 933.14702 0.00000 366.52208 322.00860 DYNA EXTERN> -1866.29356 -3698.08106 0.00000 -2547.66861 0.00000 DYNA PRESS> 0.00000 -1152.62321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377600 UPDECI: Nonbond update at step 1377620 UPDECI: Nonbond update at step 1377640 UPDECI: Nonbond update at step 1377660 UPDECI: Nonbond update at step 1377680 DYNA> 1377700 2755.40000 -3791.95095 2037.37730 -5829.32825 298.60344 DYNA PROP> 21.17728 -3772.98137 2096.18763 18.96958 2529.59747 DYNA INTERN> 672.60715 933.56575 0.00000 362.08573 293.10385 DYNA EXTERN> -1848.95833 -3704.04398 0.00000 -2537.68841 0.00000 DYNA PRESS> 0.00000 -1686.39831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377700 UPDECI: Nonbond update at step 1377720 UPDECI: Nonbond update at step 1377740 UPDECI: Nonbond update at step 1377760 UPDECI: Nonbond update at step 1377780 DYNA> 1377800 2755.60000 -3792.90316 2029.42346 -5822.32662 297.43770 DYNA PROP> 21.07801 -3773.07845 2087.69822 19.82471 1357.76327 DYNA INTERN> 656.20129 941.34026 0.00000 392.34774 280.95826 DYNA EXTERN> -1838.21932 -3721.87911 0.00000 -2533.07575 0.00000 DYNA PRESS> 0.00000 -905.17552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1377800 2755.60000 -3792.90316 2029.42346 -5822.32662 297.43770 DYNA PROP> 21.07801 -3767.75377 2087.69822 25.14939 1357.76327 DYNA INTERN> 656.20129 941.34026 0.00000 392.34774 280.95826 DYNA EXTERN> -1838.21932 -3721.87911 0.00000 -2533.07575 0.00000 DYNA PRESS> 0.00000 -905.17552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377800 UPDECI: Nonbond update at step 1377820 UPDECI: Nonbond update at step 1377840 UPDECI: Nonbond update at step 1377860 UPDECI: Nonbond update at step 1377880 DYNA> 1377900 2755.80000 -3795.13978 2006.46064 -5801.60042 294.07221 DYNA PROP> 20.90223 -3773.39941 2063.17270 21.74037 2584.82745 DYNA INTERN> 647.85705 953.25244 0.00000 390.91664 328.34949 DYNA EXTERN> -1848.37129 -3742.48577 0.00000 -2531.11898 0.00000 DYNA PRESS> 0.00000 -1723.21830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1377900 UPDECI: Nonbond update at step 1377920 UPDECI: Nonbond update at step 1377940 UPDECI: Nonbond update at step 1377960 UPDECI: Nonbond update at step 1377980 DYNA> 1378000 2756.00000 -3793.06772 2035.22093 -5828.28865 298.28739 DYNA PROP> 21.25328 -3773.18202 2093.23660 19.88571 3102.20646 DYNA INTERN> 678.16332 918.90344 0.00000 397.92281 301.53232 DYNA EXTERN> -1867.47108 -3725.36799 0.00000 -2531.97146 0.00000 DYNA PRESS> 0.00000 -2068.13764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2756.00000 -3792.74448 2035.89100 -5828.63547 298.38560 AVER PROP> 21.22156 -3773.24735 2094.37628 19.49712 2035.00102 AVER INTERN> 663.89180 930.19342 0.00000 380.30296 300.50815 AVER EXTERN> -1867.70067 -3702.77076 0.00000 -2533.06037 0.00000 AVER PRESS> 0.00000 -1356.66735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2756.00000 1.33678 25.23800 26.02011 3.69895 FLUC PROP> 0.25126 0.49727 24.46213 1.36410 713.77807 FLUC INTERN> 18.18836 20.39287 0.00000 12.31096 11.92537 FLUC EXTERN> 21.69865 23.48881 0.00000 12.63732 0.00000 FLUC PRESS> 0.00000 475.85205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.33422154E-05 -5.33422154E-05 E AT STEP 0 : -3773.2207 -3773.2207 CORR. COEFFICIENT : -3.09661111E-02 -3.09661111E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1378000 2756.00000 -3793.06772 2035.22093 -5828.28865 298.28739 DYNA PROP> 21.25328 -3769.80417 2093.23660 23.26356 3102.20646 DYNA INTERN> 678.16332 918.90344 0.00000 397.92281 301.53232 DYNA EXTERN> -1867.47108 -3725.36799 0.00000 -2531.97146 0.00000 DYNA PRESS> 0.00000 -2068.13764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378000 UPDECI: Nonbond update at step 1378020 UPDECI: Nonbond update at step 1378040 UPDECI: Nonbond update at step 1378060 UPDECI: Nonbond update at step 1378080 DYNA> 1378100 2756.20000 -3792.86499 2051.58587 -5844.45086 300.68588 DYNA PROP> 21.27234 -3773.49207 2109.88639 19.37292 2762.04690 DYNA INTERN> 679.18260 946.99687 0.00000 362.02159 296.53014 DYNA EXTERN> -1871.30552 -3715.52297 0.00000 -2542.35358 0.00000 DYNA PRESS> 0.00000 -1841.36460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378100 UPDECI: Nonbond update at step 1378120 UPDECI: Nonbond update at step 1378140 UPDECI: Nonbond update at step 1378160 UPDECI: Nonbond update at step 1378180 DYNA> 1378200 2756.40000 -3791.75709 1990.12340 -5781.88049 291.67778 DYNA PROP> 21.53833 -3774.83737 2050.31738 16.91972 2138.60740 DYNA INTERN> 686.42670 975.04802 0.00000 358.24211 306.75869 DYNA EXTERN> -1837.65305 -3708.90858 0.00000 -2561.79438 0.00000 DYNA PRESS> 0.00000 -1425.73827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1378200 2756.40000 -3791.75709 1990.12340 -5781.88049 291.67778 DYNA PROP> 21.53833 -3772.58767 2050.31738 19.16942 2138.60740 DYNA INTERN> 686.42670 975.04802 0.00000 358.24211 306.75869 DYNA EXTERN> -1837.65305 -3708.90858 0.00000 -2561.79438 0.00000 DYNA PRESS> 0.00000 -1425.73827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378200 UPDECI: Nonbond update at step 1378220 UPDECI: Nonbond update at step 1378240 UPDECI: Nonbond update at step 1378260 UPDECI: Nonbond update at step 1378280 DYNA> 1378300 2756.60000 -3793.92250 1999.03418 -5792.95668 292.98376 DYNA PROP> 21.19211 -3774.45274 2056.98646 19.46976 1393.18029 DYNA INTERN> 681.99049 942.86925 0.00000 389.19585 302.66343 DYNA EXTERN> -1814.81879 -3732.21131 0.00000 -2562.64560 0.00000 DYNA PRESS> 0.00000 -928.78686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378300 UPDECI: Nonbond update at step 1378320 UPDECI: Nonbond update at step 1378340 UPDECI: Nonbond update at step 1378360 UPDECI: Nonbond update at step 1378380 DYNA> 1378400 2756.80000 -3792.82318 2060.76218 -5853.58536 302.03078 DYNA PROP> 21.06420 -3773.85836 2119.34143 18.96482 2169.10590 DYNA INTERN> 645.42842 959.48169 0.00000 368.86658 287.13241 DYNA EXTERN> -1835.32115 -3722.58082 0.00000 -2556.59249 0.00000 DYNA PRESS> 0.00000 -1446.07060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1378400 2756.80000 -3792.82318 2060.76218 -5853.58536 302.03078 DYNA PROP> 21.06420 -3774.59204 2119.34143 18.23114 2169.10590 DYNA INTERN> 645.42842 959.48169 0.00000 368.86658 287.13241 DYNA EXTERN> -1835.32115 -3722.58082 0.00000 -2556.59249 0.00000 DYNA PRESS> 0.00000 -1446.07060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378400 UPDECI: Nonbond update at step 1378420 UPDECI: Nonbond update at step 1378440 UPDECI: Nonbond update at step 1378460 UPDECI: Nonbond update at step 1378480 DYNA> 1378500 2757.00000 -3792.04132 2051.29816 -5843.33948 300.64371 DYNA PROP> 21.31810 -3773.22378 2109.78849 18.81754 1777.46239 DYNA INTERN> 680.47057 912.65402 0.00000 373.48855 297.12777 DYNA EXTERN> -1843.30671 -3700.07365 0.00000 -2563.70004 0.00000 DYNA PRESS> 0.00000 -1184.97493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378500 UPDECI: Nonbond update at step 1378520 UPDECI: Nonbond update at step 1378540 UPDECI: Nonbond update at step 1378560 UPDECI: Nonbond update at step 1378580 DYNA> 1378600 2757.20000 -3791.73830 2042.77492 -5834.51321 299.39452 DYNA PROP> 21.32642 -3773.45818 2101.52382 18.28012 2260.50289 DYNA INTERN> 679.87010 931.92778 0.00000 380.51511 296.55524 DYNA EXTERN> -1837.44401 -3737.54797 0.00000 -2548.38946 0.00000 DYNA PRESS> 0.00000 -1507.00193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1378600 2757.20000 -3791.73830 2042.77492 -5834.51321 299.39452 DYNA PROP> 21.32642 -3763.48058 2101.52382 28.25772 2260.50289 DYNA INTERN> 679.87010 931.92778 0.00000 380.51511 296.55524 DYNA EXTERN> -1837.44401 -3737.54797 0.00000 -2548.38946 0.00000 DYNA PRESS> 0.00000 -1507.00193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378600 UPDECI: Nonbond update at step 1378620 UPDECI: Nonbond update at step 1378640 UPDECI: Nonbond update at step 1378660 UPDECI: Nonbond update at step 1378680 DYNA> 1378700 2757.40000 -3792.15295 2071.79630 -5863.94926 303.64798 DYNA PROP> 21.03635 -3773.23003 2129.82661 18.92293 1300.10127 DYNA INTERN> 655.95863 941.89395 0.00000 362.90374 302.13517 DYNA EXTERN> -1847.98691 -3743.31417 0.00000 -2535.53968 0.00000 DYNA PRESS> 0.00000 -866.73418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378700 UPDECI: Nonbond update at step 1378720 UPDECI: Nonbond update at step 1378740 UPDECI: Nonbond update at step 1378760 UPDECI: Nonbond update at step 1378780 DYNA> 1378800 2757.60000 -3792.25431 2044.32316 -5836.57748 299.62144 DYNA PROP> 21.17344 -3773.00750 2102.71545 19.24681 2160.54371 DYNA INTERN> 661.56792 936.28569 0.00000 367.12989 290.65914 DYNA EXTERN> -1853.36895 -3694.29778 0.00000 -2544.55337 0.00000 DYNA PRESS> 0.00000 -1440.36247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1378800 2757.60000 -3792.25431 2044.32316 -5836.57748 299.62144 DYNA PROP> 21.17344 -3772.38749 2102.71545 19.86682 2160.54371 DYNA INTERN> 661.56792 936.28569 0.00000 367.12989 290.65914 DYNA EXTERN> -1853.36895 -3694.29778 0.00000 -2544.55337 0.00000 DYNA PRESS> 0.00000 -1440.36247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378800 UPDECI: Nonbond update at step 1378820 UPDECI: Nonbond update at step 1378840 UPDECI: Nonbond update at step 1378860 UPDECI: Nonbond update at step 1378880 DYNA> 1378900 2757.80000 -3791.64406 2024.71973 -5816.36379 296.74831 DYNA PROP> 21.40746 -3773.05612 2084.07424 18.58795 1742.66050 DYNA INTERN> 680.36765 921.53598 0.00000 385.92817 302.82897 DYNA EXTERN> -1843.81666 -3716.75965 0.00000 -2546.44825 0.00000 DYNA PRESS> 0.00000 -1161.77367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1378900 UPDECI: Nonbond update at step 1378920 UPDECI: Nonbond update at step 1378940 UPDECI: Nonbond update at step 1378960 UPDECI: Nonbond update at step 1378980 DYNA> 1379000 2758.00000 -3792.41356 2007.24231 -5799.65587 294.18677 DYNA PROP> 21.18875 -3773.37092 2065.59224 19.04263 1839.60959 DYNA INTERN> 651.37300 941.41519 0.00000 392.64711 284.24933 DYNA EXTERN> -1810.66706 -3704.70855 0.00000 -2553.96489 0.00000 DYNA PRESS> 0.00000 -1226.40639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2758.00000 -3792.89869 2039.12957 -5832.02827 298.86025 AVER PROP> 21.17372 -3773.54050 2097.21086 19.35820 2107.18770 AVER INTERN> 663.02702 937.12696 0.00000 375.67750 298.29398 AVER EXTERN> -1844.33485 -3712.13535 0.00000 -2549.68353 0.00000 AVER PRESS> 0.00000 -1404.79180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2758.00000 1.26885 24.76066 25.41898 3.62899 FLUC PROP> 0.22661 0.64967 24.09923 1.20167 629.15287 FLUC INTERN> 17.57408 18.64290 0.00000 15.46095 11.27173 FLUC EXTERN> 18.32987 17.61646 0.00000 11.41835 0.00000 FLUC PRESS> 0.00000 419.43525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22223400E-03 1.22223400E-03 E AT STEP 0 : -3774.1522 -3774.1522 CORR. COEFFICIENT : 0.54308793 0.54308793 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1379000 2758.00000 -3792.41356 2007.24231 -5799.65587 294.18677 DYNA PROP> 21.18875 -3774.73713 2065.59224 17.67643 1839.60959 DYNA INTERN> 651.37300 941.41519 0.00000 392.64711 284.24933 DYNA EXTERN> -1810.66706 -3704.70855 0.00000 -2553.96489 0.00000 DYNA PRESS> 0.00000 -1226.40639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379000 UPDECI: Nonbond update at step 1379020 UPDECI: Nonbond update at step 1379040 UPDECI: Nonbond update at step 1379060 UPDECI: Nonbond update at step 1379080 DYNA> 1379100 2758.20000 -3792.92310 2047.68129 -5840.60439 300.11361 DYNA PROP> 21.28108 -3773.32438 2105.24723 19.59873 2231.98678 DYNA INTERN> 678.05003 946.33705 0.00000 374.39177 290.01510 DYNA EXTERN> -1848.98529 -3719.07647 0.00000 -2561.33658 0.00000 DYNA PRESS> 0.00000 -1487.99119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379100 UPDECI: Nonbond update at step 1379120 UPDECI: Nonbond update at step 1379140 UPDECI: Nonbond update at step 1379160 UPDECI: Nonbond update at step 1379180 DYNA> 1379200 2758.40000 -3792.34038 2029.01223 -5821.35261 297.37743 DYNA PROP> 21.38647 -3772.99560 2086.93383 19.34478 2436.70686 DYNA INTERN> 685.62373 918.29528 0.00000 382.56203 306.49576 DYNA EXTERN> -1842.01494 -3705.51254 0.00000 -2566.80193 0.00000 DYNA PRESS> 0.00000 -1624.47124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1379200 2758.40000 -3792.34038 2029.01223 -5821.35261 297.37743 DYNA PROP> 21.38647 -3770.86957 2086.93383 21.47081 2436.70686 DYNA INTERN> 685.62373 918.29528 0.00000 382.56203 306.49576 DYNA EXTERN> -1842.01494 -3705.51254 0.00000 -2566.80193 0.00000 DYNA PRESS> 0.00000 -1624.47124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379200 UPDECI: Nonbond update at step 1379220 UPDECI: Nonbond update at step 1379240 UPDECI: Nonbond update at step 1379260 UPDECI: Nonbond update at step 1379280 DYNA> 1379300 2758.60000 -3793.21812 2053.38659 -5846.60470 300.94980 DYNA PROP> 21.14267 -3773.23127 2110.75870 19.98685 844.25744 DYNA INTERN> 645.82460 942.94765 0.00000 382.29235 296.87792 DYNA EXTERN> -1820.31705 -3727.21094 0.00000 -2567.01923 0.00000 DYNA PRESS> 0.00000 -562.83829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379300 UPDECI: Nonbond update at step 1379320 UPDECI: Nonbond update at step 1379340 UPDECI: Nonbond update at step 1379360 UPDECI: Nonbond update at step 1379380 DYNA> 1379400 2758.80000 -3791.20675 2016.71634 -5807.92309 295.57531 DYNA PROP> 21.10464 -3772.15429 2074.79169 19.05246 1274.74895 DYNA INTERN> 659.64672 946.17239 0.00000 392.30727 297.03874 DYNA EXTERN> -1819.47042 -3739.10872 0.00000 -2544.50907 0.00000 DYNA PRESS> 0.00000 -849.83263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1379400 2758.80000 -3791.20675 2016.71634 -5807.92309 295.57531 DYNA PROP> 21.10464 -3774.44698 2074.79169 16.75977 1274.74895 DYNA INTERN> 659.64672 946.17239 0.00000 392.30727 297.03874 DYNA EXTERN> -1819.47042 -3739.10872 0.00000 -2544.50907 0.00000 DYNA PRESS> 0.00000 -849.83263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379400 UPDECI: Nonbond update at step 1379420 UPDECI: Nonbond update at step 1379440 UPDECI: Nonbond update at step 1379460 UPDECI: Nonbond update at step 1379480 DYNA> 1379500 2759.00000 -3789.63900 2008.59080 -5798.22980 294.38441 DYNA PROP> 21.35976 -3771.63128 2067.28082 18.00772 2236.31124 DYNA INTERN> 681.43997 927.61134 0.00000 407.33173 312.13441 DYNA EXTERN> -1853.32261 -3719.36152 0.00000 -2554.06312 0.00000 DYNA PRESS> 0.00000 -1490.87416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379500 UPDECI: Nonbond update at step 1379520 UPDECI: Nonbond update at step 1379540 UPDECI: Nonbond update at step 1379560 UPDECI: Nonbond update at step 1379580 DYNA> 1379600 2759.20000 -3791.95778 2064.04980 -5856.00759 302.51263 DYNA PROP> 21.15608 -3772.68985 2121.65233 19.26793 2961.69873 DYNA INTERN> 651.28932 926.48187 0.00000 357.58850 295.24997 DYNA EXTERN> -1831.68226 -3687.60283 0.00000 -2567.33215 0.00000 DYNA PRESS> 0.00000 -1974.46582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1379600 2759.20000 -3791.95778 2064.04980 -5856.00759 302.51263 DYNA PROP> 21.15608 -3776.23220 2121.65233 15.72558 2961.69873 DYNA INTERN> 651.28932 926.48187 0.00000 357.58850 295.24997 DYNA EXTERN> -1831.68226 -3687.60283 0.00000 -2567.33215 0.00000 DYNA PRESS> 0.00000 -1974.46582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379600 UPDECI: Nonbond update at step 1379620 UPDECI: Nonbond update at step 1379640 UPDECI: Nonbond update at step 1379660 UPDECI: Nonbond update at step 1379680 DYNA> 1379700 2759.40000 -3792.49141 2051.52877 -5844.02018 300.67751 DYNA PROP> 21.07515 -3772.63016 2108.24423 19.86125 3529.29184 DYNA INTERN> 684.56360 906.95563 0.00000 384.99036 301.53623 DYNA EXTERN> -1846.18032 -3714.32946 0.00000 -2561.55623 0.00000 DYNA PRESS> 0.00000 -2352.86123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379700 UPDECI: Nonbond update at step 1379720 UPDECI: Nonbond update at step 1379740 UPDECI: Nonbond update at step 1379760 UPDECI: Nonbond update at step 1379780 DYNA> 1379800 2759.60000 -3791.95127 2041.05325 -5833.00452 299.14219 DYNA PROP> 21.15789 -3772.69886 2098.66588 19.25241 1919.98797 DYNA INTERN> 658.55239 941.62043 0.00000 386.73475 310.02987 DYNA EXTERN> -1836.30162 -3736.51070 0.00000 -2557.12964 0.00000 DYNA PRESS> 0.00000 -1279.99198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1379800 2759.60000 -3791.95127 2041.05325 -5833.00452 299.14219 DYNA PROP> 21.15789 -3769.65160 2098.66588 22.29967 1919.98797 DYNA INTERN> 658.55239 941.62043 0.00000 386.73475 310.02987 DYNA EXTERN> -1836.30162 -3736.51070 0.00000 -2557.12964 0.00000 DYNA PRESS> 0.00000 -1279.99198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379800 UPDECI: Nonbond update at step 1379820 UPDECI: Nonbond update at step 1379840 UPDECI: Nonbond update at step 1379860 UPDECI: Nonbond update at step 1379880 DYNA> 1379900 2759.80000 -3793.04619 2047.47747 -5840.52366 300.08374 DYNA PROP> 20.56444 -3772.26515 2103.32500 20.78104 2427.02827 DYNA INTERN> 641.18663 930.20095 0.00000 351.46464 321.05191 DYNA EXTERN> -1846.44534 -3666.42809 0.00000 -2571.55438 0.00000 DYNA PRESS> 0.00000 -1618.01885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1379900 UPDECI: Nonbond update at step 1379920 UPDECI: Nonbond update at step 1379940 UPDECI: Nonbond update at step 1379960 UPDECI: Nonbond update at step 1379980 DYNA> 1380000 2760.00000 -3789.60460 2012.99587 -5802.60047 295.03003 DYNA PROP> 21.23884 -3771.55483 2071.20784 18.04976 1227.01660 DYNA INTERN> 648.11762 940.35665 0.00000 382.53816 304.58872 DYNA EXTERN> -1848.17186 -3684.70348 0.00000 -2545.32628 0.00000 DYNA PRESS> 0.00000 -818.01107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2760.00000 -3791.84307 2038.57688 -5830.41995 298.77925 AVER PROP> 21.14150 -3772.59093 2096.33691 19.25214 2163.79559 AVER INTERN> 661.73572 931.36809 0.00000 384.22700 300.59862 AVER EXTERN> -1834.08914 -3714.50853 0.00000 -2559.75172 0.00000 AVER PRESS> 0.00000 -1442.53039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2760.00000 1.16710 23.04173 23.67007 3.37706 FLUC PROP> 0.21420 0.59492 22.42403 1.07882 735.54657 FLUC INTERN> 17.43492 19.78536 0.00000 13.86760 11.20875 FLUC EXTERN> 16.75891 24.36513 0.00000 7.55205 0.00000 FLUC PRESS> 0.00000 490.36438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.27518893E-03 1.27518893E-03 E AT STEP 0 : -3773.2292 -3773.2292 CORR. COEFFICIENT : 0.61876377 0.61876377 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1380000 2760.00000 -3789.60460 2012.99587 -5802.60047 295.03003 DYNA PROP> 21.23884 -3772.90016 2071.20784 16.70443 1227.01660 DYNA INTERN> 648.11762 940.35665 0.00000 382.53816 304.58872 DYNA EXTERN> -1848.17186 -3684.70348 0.00000 -2545.32628 0.00000 DYNA PRESS> 0.00000 -818.01107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380000 UPDECI: Nonbond update at step 1380020 UPDECI: Nonbond update at step 1380040 UPDECI: Nonbond update at step 1380060 UPDECI: Nonbond update at step 1380080 DYNA> 1380100 2760.20000 -3788.99442 2029.13735 -5818.13176 297.39577 DYNA PROP> 21.43754 -3771.29835 2088.48774 17.69606 2418.81330 DYNA INTERN> 689.47518 944.23717 0.00000 379.43642 278.35049 DYNA EXTERN> -1881.87795 -3687.78803 0.00000 -2539.96505 0.00000 DYNA PRESS> 0.00000 -1612.54220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380100 UPDECI: Nonbond update at step 1380120 UPDECI: Nonbond update at step 1380140 UPDECI: Nonbond update at step 1380160 UPDECI: Nonbond update at step 1380180 DYNA> 1380200 2760.40000 -3789.43479 2030.47344 -5819.90824 297.59159 DYNA PROP> 21.32122 -3770.65727 2089.76448 18.77753 1276.89861 DYNA INTERN> 684.07575 948.86916 0.00000 399.12903 267.20664 DYNA EXTERN> -1866.71577 -3723.26249 0.00000 -2529.21057 0.00000 DYNA PRESS> 0.00000 -851.26574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1380200 2760.40000 -3789.43479 2030.47344 -5819.90824 297.59159 DYNA PROP> 21.32122 -3766.84575 2089.76448 22.58905 1276.89861 DYNA INTERN> 684.07575 948.86916 0.00000 399.12903 267.20664 DYNA EXTERN> -1866.71577 -3723.26249 0.00000 -2529.21057 0.00000 DYNA PRESS> 0.00000 -851.26574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380200 UPDECI: Nonbond update at step 1380220 UPDECI: Nonbond update at step 1380240 UPDECI: Nonbond update at step 1380260 UPDECI: Nonbond update at step 1380280 DYNA> 1380300 2760.60000 -3790.51907 2062.71592 -5853.23499 302.31713 DYNA PROP> 21.15585 -3770.11085 2120.78066 20.40821 2390.05997 DYNA INTERN> 662.20191 955.94729 0.00000 354.90498 281.67787 DYNA EXTERN> -1846.85171 -3741.75705 0.00000 -2519.35827 0.00000 DYNA PRESS> 0.00000 -1593.37331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380300 UPDECI: Nonbond update at step 1380320 UPDECI: Nonbond update at step 1380340 UPDECI: Nonbond update at step 1380360 UPDECI: Nonbond update at step 1380380 DYNA> 1380400 2760.80000 -3788.93907 2058.82130 -5847.76037 301.74633 DYNA PROP> 21.47440 -3770.20302 2118.23741 18.73605 2044.02261 DYNA INTERN> 691.59500 901.68999 0.00000 372.94902 280.14729 DYNA EXTERN> -1873.27713 -3696.91730 0.00000 -2523.94725 0.00000 DYNA PRESS> 0.00000 -1362.68174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1380400 2760.80000 -3788.93907 2058.82130 -5847.76037 301.74633 DYNA PROP> 21.47440 -3774.20329 2118.23741 14.73577 2044.02261 DYNA INTERN> 691.59500 901.68999 0.00000 372.94902 280.14729 DYNA EXTERN> -1873.27713 -3696.91730 0.00000 -2523.94725 0.00000 DYNA PRESS> 0.00000 -1362.68174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380400 UPDECI: Nonbond update at step 1380420 UPDECI: Nonbond update at step 1380440 UPDECI: Nonbond update at step 1380460 UPDECI: Nonbond update at step 1380480 DYNA> 1380500 2761.00000 -3787.62977 2001.64066 -5789.27043 293.36578 DYNA PROP> 21.45392 -3770.51778 2062.10635 17.11199 2443.36221 DYNA INTERN> 686.63046 954.73276 0.00000 387.93317 296.66215 DYNA EXTERN> -1893.65991 -3683.67835 0.00000 -2537.89071 0.00000 DYNA PRESS> 0.00000 -1628.90814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380500 UPDECI: Nonbond update at step 1380520 UPDECI: Nonbond update at step 1380540 UPDECI: Nonbond update at step 1380560 UPDECI: Nonbond update at step 1380580 DYNA> 1380600 2761.20000 -3791.98452 2043.85270 -5835.83722 299.55249 DYNA PROP> 20.94706 -3770.60163 2100.68712 21.38289 1739.16237 DYNA INTERN> 672.00255 944.22119 0.00000 374.85933 282.68456 DYNA EXTERN> -1848.57411 -3718.99418 0.00000 -2542.03657 0.00000 DYNA PRESS> 0.00000 -1159.44158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1380600 2761.20000 -3791.98452 2043.85270 -5835.83722 299.55249 DYNA PROP> 20.94706 -3778.49474 2100.68712 13.48978 1739.16237 DYNA INTERN> 672.00255 944.22119 0.00000 374.85933 282.68456 DYNA EXTERN> -1848.57411 -3718.99418 0.00000 -2542.03657 0.00000 DYNA PRESS> 0.00000 -1159.44158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380600 UPDECI: Nonbond update at step 1380620 UPDECI: Nonbond update at step 1380640 UPDECI: Nonbond update at step 1380660 UPDECI: Nonbond update at step 1380680 DYNA> 1380700 2761.40000 -3790.80865 2030.84415 -5821.65280 297.64592 DYNA PROP> 21.04023 -3770.86499 2088.21788 19.94366 2271.88118 DYNA INTERN> 668.46374 942.34968 0.00000 374.89730 280.71873 DYNA EXTERN> -1876.88935 -3650.43197 0.00000 -2560.76092 0.00000 DYNA PRESS> 0.00000 -1514.58745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380700 UPDECI: Nonbond update at step 1380720 UPDECI: Nonbond update at step 1380740 UPDECI: Nonbond update at step 1380760 UPDECI: Nonbond update at step 1380780 DYNA> 1380800 2761.60000 -3787.82644 2000.03907 -5787.86551 293.13105 DYNA PROP> 21.46860 -3770.97216 2060.51305 16.85427 1980.83937 DYNA INTERN> 656.94339 1000.62244 0.00000 374.75962 295.17347 DYNA EXTERN> -1875.16756 -3692.00085 0.00000 -2548.19601 0.00000 DYNA PRESS> 0.00000 -1320.55958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1380800 2761.60000 -3787.82644 2000.03907 -5787.86551 293.13105 DYNA PROP> 21.46860 -3770.97727 2060.51305 16.84917 1980.83937 DYNA INTERN> 656.94339 1000.62244 0.00000 374.75962 295.17347 DYNA EXTERN> -1875.16756 -3692.00085 0.00000 -2548.19601 0.00000 DYNA PRESS> 0.00000 -1320.55958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380800 UPDECI: Nonbond update at step 1380820 UPDECI: Nonbond update at step 1380840 UPDECI: Nonbond update at step 1380860 UPDECI: Nonbond update at step 1380880 DYNA> 1380900 2761.80000 -3787.93724 1995.22378 -5783.16102 292.42530 DYNA PROP> 21.39961 -3770.23112 2054.48052 17.70612 2839.74268 DYNA INTERN> 699.62394 964.05322 0.00000 347.94103 291.26323 DYNA EXTERN> -1817.53172 -3717.46216 0.00000 -2551.04855 0.00000 DYNA PRESS> 0.00000 -1893.16178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1380900 UPDECI: Nonbond update at step 1380920 UPDECI: Nonbond update at step 1380940 UPDECI: Nonbond update at step 1380960 UPDECI: Nonbond update at step 1380980 DYNA> 1381000 2762.00000 -3788.04804 2017.85613 -5805.90417 295.74236 DYNA PROP> 21.42549 -3770.76342 2077.60376 17.28462 394.12850 DYNA INTERN> 648.48826 974.11749 0.00000 365.78459 296.05730 DYNA EXTERN> -1821.61520 -3708.76952 0.00000 -2559.96710 0.00000 DYNA PRESS> 0.00000 -262.75234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2762.00000 -3789.96236 2040.48900 -5830.45137 299.05949 AVER PROP> 21.18146 -3770.57681 2098.65286 19.38555 2052.32376 AVER INTERN> 663.36204 938.82606 0.00000 379.33791 296.27366 AVER EXTERN> -1864.43554 -3703.95310 0.00000 -2539.86239 0.00000 AVER PRESS> 0.00000 -1368.21584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2762.00000 1.28672 25.60084 26.38520 3.75213 FLUC PROP> 0.25106 0.48642 24.91554 1.34510 816.04762 FLUC INTERN> 17.41836 20.31733 0.00000 14.29988 11.68013 FLUC EXTERN> 18.85563 20.41667 0.00000 14.19817 0.00000 FLUC PRESS> 0.00000 544.03175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.68082039E-04 5.68082039E-04 E AT STEP 0 : -3770.8611 -3770.8611 CORR. COEFFICIENT : 0.33714131 0.33714131 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1381000 2762.00000 -3788.04804 2017.85613 -5805.90417 295.74236 DYNA PROP> 21.42549 -3774.93585 2077.60376 13.11219 394.12850 DYNA INTERN> 648.48826 974.11749 0.00000 365.78459 296.05730 DYNA EXTERN> -1821.61520 -3708.76952 0.00000 -2559.96710 0.00000 DYNA PRESS> 0.00000 -262.75234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381000 UPDECI: Nonbond update at step 1381020 UPDECI: Nonbond update at step 1381040 UPDECI: Nonbond update at step 1381060 UPDECI: Nonbond update at step 1381080 DYNA> 1381100 2762.20000 -3791.63785 2039.62374 -5831.26159 298.93268 DYNA PROP> 20.94632 -3770.84830 2096.11385 20.78956 1696.04864 DYNA INTERN> 656.33439 967.44081 0.00000 377.07475 296.48452 DYNA EXTERN> -1844.86557 -3724.20743 0.00000 -2559.52306 0.00000 DYNA PRESS> 0.00000 -1130.69909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381100 UPDECI: Nonbond update at step 1381120 UPDECI: Nonbond update at step 1381140 UPDECI: Nonbond update at step 1381160 UPDECI: Nonbond update at step 1381180 DYNA> 1381200 2762.40000 -3791.78192 2070.95139 -5862.73331 303.52414 DYNA PROP> 20.81067 -3770.41059 2126.25195 21.37133 2933.62190 DYNA INTERN> 653.94164 948.70510 0.00000 373.18471 278.34091 DYNA EXTERN> -1836.88628 -3727.43726 0.00000 -2552.58213 0.00000 DYNA PRESS> 0.00000 -1955.74793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1381200 2762.40000 -3791.78192 2070.95139 -5862.73331 303.52414 DYNA PROP> 20.81067 -3778.69681 2126.25195 13.08511 2933.62190 DYNA INTERN> 653.94164 948.70510 0.00000 373.18471 278.34091 DYNA EXTERN> -1836.88628 -3727.43726 0.00000 -2552.58213 0.00000 DYNA PRESS> 0.00000 -1955.74793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381200 UPDECI: Nonbond update at step 1381220 UPDECI: Nonbond update at step 1381240 UPDECI: Nonbond update at step 1381260 UPDECI: Nonbond update at step 1381280 DYNA> 1381300 2762.60000 -3787.21769 2000.21719 -5787.43488 293.15715 DYNA PROP> 21.44820 -3769.53638 2058.85093 17.68131 1687.00902 DYNA INTERN> 702.87625 955.66622 0.00000 392.45009 311.46670 DYNA EXTERN> -1884.77751 -3722.70276 0.00000 -2542.41386 0.00000 DYNA PRESS> 0.00000 -1124.67268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381300 UPDECI: Nonbond update at step 1381320 UPDECI: Nonbond update at step 1381340 UPDECI: Nonbond update at step 1381360 UPDECI: Nonbond update at step 1381380 DYNA> 1381400 2762.80000 -3787.43443 2044.34678 -5831.78121 299.62490 DYNA PROP> 21.24000 -3769.17953 2102.64266 18.25490 829.64141 DYNA INTERN> 661.69870 949.26280 0.00000 368.44270 304.28615 DYNA EXTERN> -1861.59504 -3727.07141 0.00000 -2526.80513 0.00000 DYNA PRESS> 0.00000 -553.09427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1381400 2762.80000 -3787.43443 2044.34678 -5831.78121 299.62490 DYNA PROP> 21.24000 -3779.50569 2102.64266 7.92874 829.64141 DYNA INTERN> 661.69870 949.26280 0.00000 368.44270 304.28615 DYNA EXTERN> -1861.59504 -3727.07141 0.00000 -2526.80513 0.00000 DYNA PRESS> 0.00000 -553.09427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381400 UPDECI: Nonbond update at step 1381420 UPDECI: Nonbond update at step 1381440 UPDECI: Nonbond update at step 1381460 UPDECI: Nonbond update at step 1381480 DYNA> 1381500 2763.00000 -3787.32983 2051.65091 -5838.98074 300.69541 DYNA PROP> 21.06202 -3768.57455 2109.14870 18.75528 2284.07350 DYNA INTERN> 675.86716 936.06398 0.00000 381.61275 284.77985 DYNA EXTERN> -1848.27193 -3750.95085 0.00000 -2518.08169 0.00000 DYNA PRESS> 0.00000 -1522.71567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381500 UPDECI: Nonbond update at step 1381520 UPDECI: Nonbond update at step 1381540 UPDECI: Nonbond update at step 1381560 UPDECI: Nonbond update at step 1381580 DYNA> 1381600 2763.20000 -3787.39100 2062.26264 -5849.65364 302.25070 DYNA PROP> 21.15545 -3768.56779 2119.56636 18.82321 1871.46994 DYNA INTERN> 650.84137 934.49163 0.00000 359.25888 318.65986 DYNA EXTERN> -1879.50955 -3711.79859 0.00000 -2521.59723 0.00000 DYNA PRESS> 0.00000 -1247.64663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1381600 2763.20000 -3787.39100 2062.26264 -5849.65364 302.25070 DYNA PROP> 21.15545 -3767.73063 2119.56636 19.66037 1871.46994 DYNA INTERN> 650.84137 934.49163 0.00000 359.25888 318.65986 DYNA EXTERN> -1879.50955 -3711.79859 0.00000 -2521.59723 0.00000 DYNA PRESS> 0.00000 -1247.64663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381600 UPDECI: Nonbond update at step 1381620 UPDECI: Nonbond update at step 1381640 UPDECI: Nonbond update at step 1381660 UPDECI: Nonbond update at step 1381680 DYNA> 1381700 2763.40000 -3788.19705 2082.27763 -5870.47468 305.18415 DYNA PROP> 20.97498 -3768.68773 2139.11815 19.50932 1276.44694 DYNA INTERN> 649.74419 920.87814 0.00000 367.99500 306.16689 DYNA EXTERN> -1874.96888 -3716.78717 0.00000 -2523.50284 0.00000 DYNA PRESS> 0.00000 -850.96463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381700 UPDECI: Nonbond update at step 1381720 UPDECI: Nonbond update at step 1381740 UPDECI: Nonbond update at step 1381760 UPDECI: Nonbond update at step 1381780 DYNA> 1381800 2763.60000 -3788.61440 2030.26437 -5818.87877 297.56095 DYNA PROP> 20.92422 -3769.51971 2087.32812 19.09469 2237.07921 DYNA INTERN> 644.38514 964.52884 0.00000 380.25347 314.24091 DYNA EXTERN> -1880.68629 -3702.52472 0.00000 -2539.07612 0.00000 DYNA PRESS> 0.00000 -1491.38614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1381800 2763.60000 -3788.61440 2030.26437 -5818.87877 297.56095 DYNA PROP> 20.92422 -3766.20529 2087.32812 22.40912 2237.07921 DYNA INTERN> 644.38514 964.52884 0.00000 380.25347 314.24091 DYNA EXTERN> -1880.68629 -3702.52472 0.00000 -2539.07612 0.00000 DYNA PRESS> 0.00000 -1491.38614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381800 UPDECI: Nonbond update at step 1381820 UPDECI: Nonbond update at step 1381840 UPDECI: Nonbond update at step 1381860 UPDECI: Nonbond update at step 1381880 DYNA> 1381900 2763.80000 -3791.09839 2104.70682 -5895.80521 308.47143 DYNA PROP> 20.85323 -3770.63541 2160.25882 20.46298 1663.70000 DYNA INTERN> 631.73241 910.04615 0.00000 392.84019 309.35910 DYNA EXTERN> -1854.25419 -3745.53730 0.00000 -2539.99158 0.00000 DYNA PRESS> 0.00000 -1109.13333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1381900 UPDECI: Nonbond update at step 1381920 UPDECI: Nonbond update at step 1381940 UPDECI: Nonbond update at step 1381960 UPDECI: Nonbond update at step 1381980 DYNA> 1382000 2764.00000 -3788.37742 2029.17678 -5817.55420 297.40154 DYNA PROP> 21.26489 -3770.81446 2087.72314 17.56296 1629.16717 DYNA INTERN> 667.09280 949.45939 0.00000 367.30266 298.83574 DYNA EXTERN> -1887.49578 -3662.93594 0.00000 -2549.81307 0.00000 DYNA PRESS> 0.00000 -1086.11144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2764.00000 -3788.73361 2044.24035 -5832.97396 299.60930 AVER PROP> 21.05688 -3769.60395 2101.61920 19.12966 2030.49563 AVER INTERN> 662.41079 947.89314 0.00000 375.17679 302.08419 AVER EXTERN> -1856.80728 -3726.50662 0.00000 -2537.22496 0.00000 AVER PRESS> 0.00000 -1353.66375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2764.00000 1.58550 25.87608 26.52425 3.79247 FLUC PROP> 0.25275 0.97306 25.09214 1.35322 704.15627 FLUC INTERN> 19.48669 20.60931 0.00000 13.37777 11.91193 FLUC EXTERN> 21.45985 20.68485 0.00000 14.58592 0.00000 FLUC PRESS> 0.00000 469.43751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.49089571E-04 4.49089571E-04 E AT STEP 0 : -3769.8287 -3769.8287 CORR. COEFFICIENT : 0.13322955 0.13322955 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1382000 2764.00000 -3788.37742 2029.17678 -5817.55420 297.40154 DYNA PROP> 21.26489 -3767.07014 2087.72314 21.30729 1629.16717 DYNA INTERN> 667.09280 949.45939 0.00000 367.30266 298.83574 DYNA EXTERN> -1887.49578 -3662.93594 0.00000 -2549.81307 0.00000 DYNA PRESS> 0.00000 -1086.11144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382000 UPDECI: Nonbond update at step 1382020 UPDECI: Nonbond update at step 1382040 UPDECI: Nonbond update at step 1382060 UPDECI: Nonbond update at step 1382080 DYNA> 1382100 2764.20000 -3790.98314 2069.85554 -5860.83868 303.36353 DYNA PROP> 20.94964 -3770.84822 2126.25474 20.13492 2388.37108 DYNA INTERN> 667.89708 911.87054 0.00000 376.35452 300.29553 DYNA EXTERN> -1862.72505 -3692.13331 0.00000 -2562.39800 0.00000 DYNA PRESS> 0.00000 -1592.24739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382100 UPDECI: Nonbond update at step 1382120 UPDECI: Nonbond update at step 1382140 UPDECI: Nonbond update at step 1382160 UPDECI: Nonbond update at step 1382180 DYNA> 1382200 2764.40000 -3790.13608 2063.47407 -5853.61015 302.42825 DYNA PROP> 20.91027 -3769.82896 2119.55775 20.30712 1080.56406 DYNA INTERN> 647.34267 905.68831 0.00000 366.45415 302.51530 DYNA EXTERN> -1800.02400 -3725.89395 0.00000 -2549.69263 0.00000 DYNA PRESS> 0.00000 -720.37604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1382200 2764.40000 -3790.13608 2063.47407 -5853.61015 302.42825 DYNA PROP> 20.91027 -3768.48443 2119.55775 21.65164 1080.56406 DYNA INTERN> 647.34267 905.68831 0.00000 366.45415 302.51530 DYNA EXTERN> -1800.02400 -3725.89395 0.00000 -2549.69263 0.00000 DYNA PRESS> 0.00000 -720.37604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382200 UPDECI: Nonbond update at step 1382220 UPDECI: Nonbond update at step 1382240 UPDECI: Nonbond update at step 1382260 UPDECI: Nonbond update at step 1382280 DYNA> 1382300 2764.60000 -3789.50516 2045.84514 -5835.35030 299.84450 DYNA PROP> 21.19074 -3770.60295 2103.48021 18.90221 1579.46016 DYNA INTERN> 658.60590 947.70930 0.00000 386.47958 266.89130 DYNA EXTERN> -1846.20913 -3703.51451 0.00000 -2545.31274 0.00000 DYNA PRESS> 0.00000 -1052.97344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382300 UPDECI: Nonbond update at step 1382320 UPDECI: Nonbond update at step 1382340 UPDECI: Nonbond update at step 1382360 UPDECI: Nonbond update at step 1382380 DYNA> 1382400 2764.80000 -3789.81716 2037.83493 -5827.65209 298.67051 DYNA PROP> 21.10384 -3770.25594 2095.26089 19.56123 2576.50694 DYNA INTERN> 667.08017 901.76979 0.00000 400.11011 286.06471 DYNA EXTERN> -1835.27030 -3701.20369 0.00000 -2546.20287 0.00000 DYNA PRESS> 0.00000 -1717.67129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1382400 2764.80000 -3789.81716 2037.83493 -5827.65209 298.67051 DYNA PROP> 21.10384 -3761.61510 2095.26089 28.20207 2576.50694 DYNA INTERN> 667.08017 901.76979 0.00000 400.11011 286.06471 DYNA EXTERN> -1835.27030 -3701.20369 0.00000 -2546.20287 0.00000 DYNA PRESS> 0.00000 -1717.67129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382400 UPDECI: Nonbond update at step 1382420 UPDECI: Nonbond update at step 1382440 UPDECI: Nonbond update at step 1382460 UPDECI: Nonbond update at step 1382480 DYNA> 1382500 2765.00000 -3789.04531 2028.98936 -5818.03467 297.37408 DYNA PROP> 21.00805 -3768.75905 2085.53607 20.28627 1395.20316 DYNA INTERN> 648.55643 976.13946 0.00000 360.55455 303.71982 DYNA EXTERN> -1824.47854 -3748.38183 0.00000 -2534.14457 0.00000 DYNA PRESS> 0.00000 -930.13544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382500 UPDECI: Nonbond update at step 1382520 UPDECI: Nonbond update at step 1382540 UPDECI: Nonbond update at step 1382560 UPDECI: Nonbond update at step 1382580 DYNA> 1382600 2765.20000 -3788.43431 2015.27196 -5803.70628 295.36362 DYNA PROP> 21.25208 -3769.04634 2072.60277 19.38797 1920.70605 DYNA INTERN> 677.19476 915.60191 0.00000 359.17454 318.85101 DYNA EXTERN> -1830.24548 -3709.65466 0.00000 -2534.62836 0.00000 DYNA PRESS> 0.00000 -1280.47070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1382600 2765.20000 -3788.43431 2015.27196 -5803.70628 295.36362 DYNA PROP> 21.25208 -3760.73374 2072.60277 27.70057 1920.70605 DYNA INTERN> 677.19476 915.60191 0.00000 359.17454 318.85101 DYNA EXTERN> -1830.24548 -3709.65466 0.00000 -2534.62836 0.00000 DYNA PRESS> 0.00000 -1280.47070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382600 UPDECI: Nonbond update at step 1382620 UPDECI: Nonbond update at step 1382640 UPDECI: Nonbond update at step 1382660 UPDECI: Nonbond update at step 1382680 DYNA> 1382700 2765.40000 -3788.08172 2029.42034 -5817.50206 297.43724 DYNA PROP> 21.25909 -3769.63915 2087.25337 18.44257 1723.82035 DYNA INTERN> 658.39712 946.96815 0.00000 372.85970 304.35260 DYNA EXTERN> -1833.05571 -3713.56056 0.00000 -2553.46337 0.00000 DYNA PRESS> 0.00000 -1149.21357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382700 UPDECI: Nonbond update at step 1382720 UPDECI: Nonbond update at step 1382740 UPDECI: Nonbond update at step 1382760 UPDECI: Nonbond update at step 1382780 DYNA> 1382800 2765.60000 -3791.42405 2046.92731 -5838.35136 300.00311 DYNA PROP> 20.98819 -3770.58050 2102.82982 20.84355 1232.77612 DYNA INTERN> 649.93530 910.98455 0.00000 384.98679 302.71057 DYNA EXTERN> -1840.10305 -3673.19076 0.00000 -2573.67477 0.00000 DYNA PRESS> 0.00000 -821.85074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1382800 2765.60000 -3791.42405 2046.92731 -5838.35136 300.00311 DYNA PROP> 20.98819 -3768.55638 2102.82982 22.86767 1232.77612 DYNA INTERN> 649.93530 910.98455 0.00000 384.98679 302.71057 DYNA EXTERN> -1840.10305 -3673.19076 0.00000 -2573.67477 0.00000 DYNA PRESS> 0.00000 -821.85074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382800 UPDECI: Nonbond update at step 1382820 UPDECI: Nonbond update at step 1382840 UPDECI: Nonbond update at step 1382860 UPDECI: Nonbond update at step 1382880 DYNA> 1382900 2765.80000 -3790.34440 2034.16068 -5824.50509 298.13200 DYNA PROP> 21.13263 -3771.26153 2091.91777 19.08287 1421.66424 DYNA INTERN> 653.10820 950.16081 0.00000 387.45259 292.57154 DYNA EXTERN> -1832.87312 -3706.75875 0.00000 -2568.16636 0.00000 DYNA PRESS> 0.00000 -947.77616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1382900 UPDECI: Nonbond update at step 1382920 UPDECI: Nonbond update at step 1382940 UPDECI: Nonbond update at step 1382960 UPDECI: Nonbond update at step 1382980 DYNA> 1383000 2766.00000 -3792.48598 2052.34703 -5844.83301 300.79744 DYNA PROP> 20.77449 -3770.76566 2107.86539 21.72032 1633.04950 DYNA INTERN> 639.81670 941.82625 0.00000 376.13527 299.46431 DYNA EXTERN> -1838.29758 -3707.19654 0.00000 -2556.58142 0.00000 DYNA PRESS> 0.00000 -1088.69967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2766.00000 -3789.33711 2038.80820 -5828.14531 298.81315 AVER PROP> 21.09680 -3770.18154 2096.27800 19.15557 2141.38825 AVER INTERN> 659.62373 939.99583 0.00000 373.46241 304.28733 AVER EXTERN> -1844.85860 -3705.64327 0.00000 -2555.01274 0.00000 AVER PRESS> 0.00000 -1427.59217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2766.00000 1.25270 23.75496 24.40392 3.48159 FLUC PROP> 0.20496 0.73626 23.14764 1.10340 701.66413 FLUC INTERN> 17.45113 21.14651 0.00000 12.29040 13.45468 FLUC EXTERN> 18.00235 21.56727 0.00000 12.14074 0.00000 FLUC PRESS> 0.00000 467.77608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.14480405E-04 1.14480405E-04 E AT STEP 0 : -3770.2388 -3770.2388 CORR. COEFFICIENT : 4.48859683E-02 4.48859683E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1383000 2766.00000 -3792.48598 2052.34703 -5844.83301 300.79744 DYNA PROP> 20.77449 -3782.42662 2107.86539 10.05936 1633.04950 DYNA INTERN> 639.81670 941.82625 0.00000 376.13527 299.46431 DYNA EXTERN> -1838.29758 -3707.19654 0.00000 -2556.58142 0.00000 DYNA PRESS> 0.00000 -1088.69967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383000 UPDECI: Nonbond update at step 1383020 UPDECI: Nonbond update at step 1383040 UPDECI: Nonbond update at step 1383060 UPDECI: Nonbond update at step 1383080 DYNA> 1383100 2766.20000 -3789.36313 2022.24526 -5811.60838 296.38564 DYNA PROP> 20.99794 -3770.21641 2079.82862 19.14672 1784.41557 DYNA INTERN> 657.19331 945.50936 0.00000 369.52507 305.04387 DYNA EXTERN> -1841.27465 -3698.90819 0.00000 -2548.69715 0.00000 DYNA PRESS> 0.00000 -1189.61038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383100 UPDECI: Nonbond update at step 1383120 UPDECI: Nonbond update at step 1383140 UPDECI: Nonbond update at step 1383160 UPDECI: Nonbond update at step 1383180 DYNA> 1383200 2766.40000 -3787.70318 2036.39922 -5824.10240 298.46008 DYNA PROP> 21.34074 -3769.98143 2095.16815 17.72175 2415.61232 DYNA INTERN> 721.04171 899.40134 0.00000 365.75225 272.02826 DYNA EXTERN> -1813.03682 -3712.55258 0.00000 -2556.73656 0.00000 DYNA PRESS> 0.00000 -1610.40822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1383200 2766.40000 -3787.70318 2036.39922 -5824.10240 298.46008 DYNA PROP> 21.34074 -3764.95295 2095.16815 22.75024 2415.61232 DYNA INTERN> 721.04171 899.40134 0.00000 365.75225 272.02826 DYNA EXTERN> -1813.03682 -3712.55258 0.00000 -2556.73656 0.00000 DYNA PRESS> 0.00000 -1610.40822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383200 UPDECI: Nonbond update at step 1383220 UPDECI: Nonbond update at step 1383240 UPDECI: Nonbond update at step 1383260 UPDECI: Nonbond update at step 1383280 DYNA> 1383300 2766.60000 -3789.19905 2028.28151 -5817.48057 297.27033 DYNA PROP> 21.15702 -3769.71717 2086.45314 19.48188 2320.69584 DYNA INTERN> 651.35080 940.08511 0.00000 370.08301 301.79845 DYNA EXTERN> -1824.48102 -3686.36775 0.00000 -2569.94917 0.00000 DYNA PRESS> 0.00000 -1547.13056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383300 UPDECI: Nonbond update at step 1383320 UPDECI: Nonbond update at step 1383340 UPDECI: Nonbond update at step 1383360 UPDECI: Nonbond update at step 1383380 DYNA> 1383400 2766.80000 -3790.64723 2080.39533 -5871.04256 304.90827 DYNA PROP> 20.89961 -3769.76438 2137.23430 20.88286 1856.19140 DYNA INTERN> 654.69333 910.95627 0.00000 369.40040 296.84054 DYNA EXTERN> -1822.06558 -3701.08883 0.00000 -2579.77869 0.00000 DYNA PRESS> 0.00000 -1237.46094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1383400 2766.80000 -3790.64723 2080.39533 -5871.04256 304.90827 DYNA PROP> 20.89961 -3776.09215 2137.23430 14.55508 1856.19140 DYNA INTERN> 654.69333 910.95627 0.00000 369.40040 296.84054 DYNA EXTERN> -1822.06558 -3701.08883 0.00000 -2579.77869 0.00000 DYNA PRESS> 0.00000 -1237.46094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383400 UPDECI: Nonbond update at step 1383420 UPDECI: Nonbond update at step 1383440 UPDECI: Nonbond update at step 1383460 UPDECI: Nonbond update at step 1383480 DYNA> 1383500 2767.00000 -3790.02770 2032.22082 -5822.24852 297.84769 DYNA PROP> 21.01102 -3769.52067 2089.30698 20.50703 2742.76715 DYNA INTERN> 640.97800 930.72021 0.00000 375.80900 306.56227 DYNA EXTERN> -1812.92353 -3683.35297 0.00000 -2580.04149 0.00000 DYNA PRESS> 0.00000 -1828.51143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383500 UPDECI: Nonbond update at step 1383520 UPDECI: Nonbond update at step 1383540 UPDECI: Nonbond update at step 1383560 UPDECI: Nonbond update at step 1383580 DYNA> 1383600 2767.20000 -3790.09920 2033.27982 -5823.37902 298.00290 DYNA PROP> 20.84979 -3769.26697 2089.95983 20.83223 2598.56234 DYNA INTERN> 667.79973 900.63806 0.00000 374.45487 291.66110 DYNA EXTERN> -1798.64078 -3683.56815 0.00000 -2575.72385 0.00000 DYNA PRESS> 0.00000 -1732.37490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1383600 2767.20000 -3790.09920 2033.27982 -5823.37902 298.00290 DYNA PROP> 20.84979 -3767.19344 2089.95983 22.90576 2598.56234 DYNA INTERN> 667.79973 900.63806 0.00000 374.45487 291.66110 DYNA EXTERN> -1798.64078 -3683.56815 0.00000 -2575.72385 0.00000 DYNA PRESS> 0.00000 -1732.37490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383600 UPDECI: Nonbond update at step 1383620 UPDECI: Nonbond update at step 1383640 UPDECI: Nonbond update at step 1383660 UPDECI: Nonbond update at step 1383680 DYNA> 1383700 2767.40000 -3789.10074 2015.75699 -5804.85773 295.43471 DYNA PROP> 21.13666 -3769.13201 2073.51181 19.96873 1276.59388 DYNA INTERN> 660.07782 932.61210 0.00000 403.65670 293.96438 DYNA EXTERN> -1805.66886 -3721.59405 0.00000 -2567.90583 0.00000 DYNA PRESS> 0.00000 -851.06259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383700 UPDECI: Nonbond update at step 1383720 UPDECI: Nonbond update at step 1383740 UPDECI: Nonbond update at step 1383760 UPDECI: Nonbond update at step 1383780 DYNA> 1383800 2767.60000 -3785.80526 2008.12654 -5793.93180 294.31637 DYNA PROP> 21.69762 -3768.37687 2067.75968 17.42839 2212.63623 DYNA INTERN> 691.18273 949.39403 0.00000 389.03480 273.49115 DYNA EXTERN> -1843.20215 -3683.93502 0.00000 -2569.89734 0.00000 DYNA PRESS> 0.00000 -1475.09082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1383800 2767.60000 -3785.80526 2008.12654 -5793.93180 294.31637 DYNA PROP> 21.69762 -3771.80657 2067.75968 13.99869 2212.63623 DYNA INTERN> 691.18273 949.39403 0.00000 389.03480 273.49115 DYNA EXTERN> -1843.20215 -3683.93502 0.00000 -2569.89734 0.00000 DYNA PRESS> 0.00000 -1475.09082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383800 UPDECI: Nonbond update at step 1383820 UPDECI: Nonbond update at step 1383840 UPDECI: Nonbond update at step 1383860 UPDECI: Nonbond update at step 1383880 DYNA> 1383900 2767.80000 -3788.42512 2049.90533 -5838.33045 300.43958 DYNA PROP> 20.92770 -3768.29403 2106.79703 20.13109 2498.25384 DYNA INTERN> 645.50096 903.43578 0.00000 400.51446 291.57771 DYNA EXTERN> -1856.54902 -3661.39136 0.00000 -2561.41899 0.00000 DYNA PRESS> 0.00000 -1665.50256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1383900 UPDECI: Nonbond update at step 1383920 UPDECI: Nonbond update at step 1383940 UPDECI: Nonbond update at step 1383960 UPDECI: Nonbond update at step 1383980 DYNA> 1384000 2768.00000 -3789.59151 2081.92612 -5871.51763 305.13263 DYNA PROP> 20.86862 -3768.22370 2138.40132 21.36781 2818.33735 DYNA INTERN> 646.78978 919.60896 0.00000 372.87336 290.51438 DYNA EXTERN> -1853.00892 -3686.30311 0.00000 -2561.99208 0.00000 DYNA PRESS> 0.00000 -1878.89157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2768.00000 -3788.62066 2028.80418 -5817.42484 297.34694 AVER PROP> 21.16288 -3769.29175 2086.78421 19.32891 2173.42500 AVER INTERN> 664.81860 928.38842 0.00000 378.50397 296.82083 AVER EXTERN> -1826.26032 -3693.04295 0.00000 -2566.65339 0.00000 AVER PRESS> 0.00000 -1448.95000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2768.00000 1.29598 26.52136 27.19289 3.88704 FLUC PROP> 0.21368 0.78054 25.89340 1.14440 636.57112 FLUC INTERN> 17.17457 19.98688 0.00000 14.89429 11.61595 FLUC EXTERN> 17.61265 19.12424 0.00000 9.11318 0.00000 FLUC PRESS> 0.00000 424.38075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.47158566E-03 2.47158566E-03 E AT STEP 0 : -3770.5288 -3770.5288 CORR. COEFFICIENT : 0.91408965 0.91408965 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1384000 2768.00000 -3789.59151 2081.92612 -5871.51763 305.13263 DYNA PROP> 20.86862 -3768.65713 2138.40132 20.93438 2818.33735 DYNA INTERN> 646.78978 919.60896 0.00000 372.87336 290.51438 DYNA EXTERN> -1853.00892 -3686.30311 0.00000 -2561.99208 0.00000 DYNA PRESS> 0.00000 -1878.89157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384000 UPDECI: Nonbond update at step 1384020 UPDECI: Nonbond update at step 1384040 UPDECI: Nonbond update at step 1384060 UPDECI: Nonbond update at step 1384080 DYNA> 1384100 2768.20000 -3787.01542 1996.98903 -5784.00445 292.68402 DYNA PROP> 21.28483 -3767.92156 2055.06227 19.09385 1724.60566 DYNA INTERN> 667.08724 923.47952 0.00000 367.13400 308.50750 DYNA EXTERN> -1829.58879 -3670.50337 0.00000 -2550.12055 0.00000 DYNA PRESS> 0.00000 -1149.73710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384100 UPDECI: Nonbond update at step 1384120 UPDECI: Nonbond update at step 1384140 UPDECI: Nonbond update at step 1384160 UPDECI: Nonbond update at step 1384180 DYNA> 1384200 2768.40000 -3787.68937 2028.47033 -5816.15971 297.29801 DYNA PROP> 21.16540 -3767.91235 2085.85283 19.77703 1180.06750 DYNA INTERN> 660.22155 939.99688 0.00000 372.51902 309.13348 DYNA EXTERN> -1846.48339 -3696.28188 0.00000 -2555.26537 0.00000 DYNA PRESS> 0.00000 -786.71167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1384200 2768.40000 -3787.68937 2028.47033 -5816.15971 297.29801 DYNA PROP> 21.16540 -3772.20062 2085.85283 15.48876 1180.06750 DYNA INTERN> 660.22155 939.99688 0.00000 372.51902 309.13348 DYNA EXTERN> -1846.48339 -3696.28188 0.00000 -2555.26537 0.00000 DYNA PRESS> 0.00000 -786.71167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384200 UPDECI: Nonbond update at step 1384220 UPDECI: Nonbond update at step 1384240 UPDECI: Nonbond update at step 1384260 UPDECI: Nonbond update at step 1384280 DYNA> 1384300 2768.60000 -3786.34869 2007.91116 -5794.25986 294.28480 DYNA PROP> 21.44239 -3768.12751 2066.95616 18.22118 2063.75146 DYNA INTERN> 691.61531 938.18212 0.00000 378.23409 287.28385 DYNA EXTERN> -1834.27913 -3705.63432 0.00000 -2549.66178 0.00000 DYNA PRESS> 0.00000 -1375.83430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384300 UPDECI: Nonbond update at step 1384320 UPDECI: Nonbond update at step 1384340 UPDECI: Nonbond update at step 1384360 UPDECI: Nonbond update at step 1384380 DYNA> 1384400 2768.80000 -3786.79759 2048.66072 -5835.45831 300.25716 DYNA PROP> 20.88179 -3767.19039 2105.80044 19.60719 1755.88866 DYNA INTERN> 629.87676 941.36144 0.00000 382.44417 305.87872 DYNA EXTERN> -1855.07650 -3692.94156 0.00000 -2547.00134 0.00000 DYNA PRESS> 0.00000 -1170.59244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1384400 2768.80000 -3786.79759 2048.66072 -5835.45831 300.25716 DYNA PROP> 20.88179 -3771.21810 2105.80044 15.57948 1755.88866 DYNA INTERN> 629.87676 941.36144 0.00000 382.44417 305.87872 DYNA EXTERN> -1855.07650 -3692.94156 0.00000 -2547.00134 0.00000 DYNA PRESS> 0.00000 -1170.59244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384400 UPDECI: Nonbond update at step 1384420 UPDECI: Nonbond update at step 1384440 UPDECI: Nonbond update at step 1384460 UPDECI: Nonbond update at step 1384480 DYNA> 1384500 2769.00000 -3785.88469 2028.04377 -5813.92846 297.23549 DYNA PROP> 20.95693 -3766.86634 2085.53624 19.01835 2031.87854 DYNA INTERN> 649.57503 944.74961 0.00000 369.46806 301.84670 DYNA EXTERN> -1833.50348 -3705.35707 0.00000 -2540.70731 0.00000 DYNA PRESS> 0.00000 -1354.58569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384500 UPDECI: Nonbond update at step 1384520 UPDECI: Nonbond update at step 1384540 UPDECI: Nonbond update at step 1384560 UPDECI: Nonbond update at step 1384580 DYNA> 1384600 2769.20000 -3786.64782 2021.64168 -5808.28950 296.29718 DYNA PROP> 20.95800 -3766.96990 2078.52896 19.67792 2281.63938 DYNA INTERN> 652.91559 927.57621 0.00000 412.21061 300.16111 DYNA EXTERN> -1861.82329 -3680.31520 0.00000 -2559.01454 0.00000 DYNA PRESS> 0.00000 -1521.09292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1384600 2769.20000 -3786.64782 2021.64168 -5808.28950 296.29718 DYNA PROP> 20.95800 -3770.56099 2078.52896 16.08683 2281.63938 DYNA INTERN> 652.91559 927.57621 0.00000 412.21061 300.16111 DYNA EXTERN> -1861.82329 -3680.31520 0.00000 -2559.01454 0.00000 DYNA PRESS> 0.00000 -1521.09292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384600 UPDECI: Nonbond update at step 1384620 UPDECI: Nonbond update at step 1384640 UPDECI: Nonbond update at step 1384660 UPDECI: Nonbond update at step 1384680 DYNA> 1384700 2769.40000 -3785.96720 1978.72481 -5764.69201 290.00717 DYNA PROP> 21.12132 -3767.38169 2036.48210 18.58550 1871.69813 DYNA INTERN> 659.57830 946.61810 0.00000 373.92589 304.20845 DYNA EXTERN> -1814.33737 -3664.86883 0.00000 -2569.81654 0.00000 DYNA PRESS> 0.00000 -1247.79876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384700 UPDECI: Nonbond update at step 1384720 UPDECI: Nonbond update at step 1384740 UPDECI: Nonbond update at step 1384760 UPDECI: Nonbond update at step 1384780 DYNA> 1384800 2769.60000 -3787.60944 2071.42371 -5859.03315 303.59337 DYNA PROP> 20.83540 -3767.25775 2127.86177 20.35169 2604.00410 DYNA INTERN> 647.67515 915.55686 0.00000 396.47242 293.26442 DYNA EXTERN> -1846.05643 -3684.22005 0.00000 -2581.72552 0.00000 DYNA PRESS> 0.00000 -1736.00274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1384800 2769.60000 -3787.60944 2071.42371 -5859.03315 303.59337 DYNA PROP> 20.83540 -3766.32851 2127.86177 21.28093 2604.00410 DYNA INTERN> 647.67515 915.55686 0.00000 396.47242 293.26442 DYNA EXTERN> -1846.05643 -3684.22005 0.00000 -2581.72552 0.00000 DYNA PRESS> 0.00000 -1736.00274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384800 UPDECI: Nonbond update at step 1384820 UPDECI: Nonbond update at step 1384840 UPDECI: Nonbond update at step 1384860 UPDECI: Nonbond update at step 1384880 DYNA> 1384900 2769.80000 -3786.27914 2049.49960 -5835.77874 300.38011 DYNA PROP> 20.98127 -3767.63861 2107.03977 18.64053 943.67767 DYNA INTERN> 644.12876 933.39455 0.00000 385.98165 289.56852 DYNA EXTERN> -1826.98966 -3696.56570 0.00000 -2565.29686 0.00000 DYNA PRESS> 0.00000 -629.11845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1384900 UPDECI: Nonbond update at step 1384920 UPDECI: Nonbond update at step 1384940 UPDECI: Nonbond update at step 1384960 UPDECI: Nonbond update at step 1384980 DYNA> 1385000 2770.00000 -3787.05445 2063.31264 -5850.36710 302.40459 DYNA PROP> 20.85555 -3767.62697 2119.87677 19.42748 2746.94756 DYNA INTERN> 653.60836 937.94116 0.00000 376.53639 298.70121 DYNA EXTERN> -1853.47139 -3694.25514 0.00000 -2569.42769 0.00000 DYNA PRESS> 0.00000 -1831.29838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2770.00000 -3786.65585 2033.03558 -5819.69143 297.96710 AVER PROP> 21.05276 -3767.46534 2090.61186 19.19051 2004.22233 AVER INTERN> 654.04225 932.33146 0.00000 383.30100 302.65473 AVER EXTERN> -1840.40516 -3693.16853 0.00000 -2558.44718 0.00000 AVER PRESS> 0.00000 -1336.14822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2770.00000 1.11582 25.60763 26.21189 3.75312 FLUC PROP> 0.21380 0.47483 25.05802 1.06140 753.74084 FLUC INTERN> 18.57616 18.80445 0.00000 12.66735 11.80592 FLUC EXTERN> 18.66542 16.05927 0.00000 11.93220 0.00000 FLUC PRESS> 0.00000 502.49389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.46325099E-04 7.46325099E-04 E AT STEP 0 : -3767.8389 -3767.8389 CORR. COEFFICIENT : 0.45373102 0.45373102 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1385000 2770.00000 -3787.05445 2063.31264 -5850.36710 302.40459 DYNA PROP> 20.85555 -3768.22766 2119.87677 18.82679 2746.94756 DYNA INTERN> 653.60836 937.94116 0.00000 376.53639 298.70121 DYNA EXTERN> -1853.47139 -3694.25514 0.00000 -2569.42769 0.00000 DYNA PRESS> 0.00000 -1831.29838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385000 UPDECI: Nonbond update at step 1385020 UPDECI: Nonbond update at step 1385040 UPDECI: Nonbond update at step 1385060 UPDECI: Nonbond update at step 1385080 DYNA> 1385100 2770.20000 -3782.20121 2007.27105 -5789.47226 294.19098 DYNA PROP> 21.44961 -3766.20073 2067.11888 16.00047 1851.70796 DYNA INTERN> 664.84720 951.50095 0.00000 360.39824 306.91339 DYNA EXTERN> -1808.51250 -3709.26910 0.00000 -2555.35044 0.00000 DYNA PRESS> 0.00000 -1234.47198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385100 UPDECI: Nonbond update at step 1385120 UPDECI: Nonbond update at step 1385140 UPDECI: Nonbond update at step 1385160 UPDECI: Nonbond update at step 1385180 DYNA> 1385200 2770.40000 -3787.25907 2054.64073 -5841.89980 301.13361 DYNA PROP> 20.46657 -3765.81134 2110.43950 21.44774 1782.18546 DYNA INTERN> 616.73209 932.28815 0.00000 370.22782 307.12644 DYNA EXTERN> -1819.20270 -3683.68299 0.00000 -2565.38862 0.00000 DYNA PRESS> 0.00000 -1188.12364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1385200 2770.40000 -3787.25907 2054.64073 -5841.89980 301.13361 DYNA PROP> 20.46657 -3769.52590 2110.43950 17.73317 1782.18546 DYNA INTERN> 616.73209 932.28815 0.00000 370.22782 307.12644 DYNA EXTERN> -1819.20270 -3683.68299 0.00000 -2565.38862 0.00000 DYNA PRESS> 0.00000 -1188.12364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385200 UPDECI: Nonbond update at step 1385220 UPDECI: Nonbond update at step 1385240 UPDECI: Nonbond update at step 1385260 UPDECI: Nonbond update at step 1385280 DYNA> 1385300 2770.60000 -3786.51193 2039.53647 -5826.04840 298.91989 DYNA PROP> 20.99537 -3766.23561 2096.17637 20.27632 2305.70896 DYNA INTERN> 643.02954 946.66540 0.00000 379.72760 291.71746 DYNA EXTERN> -1861.80649 -3653.15574 0.00000 -2572.22618 0.00000 DYNA PRESS> 0.00000 -1537.13930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385300 UPDECI: Nonbond update at step 1385320 UPDECI: Nonbond update at step 1385340 UPDECI: Nonbond update at step 1385360 UPDECI: Nonbond update at step 1385380 DYNA> 1385400 2770.80000 -3784.33554 2055.95484 -5840.29038 301.32621 DYNA PROP> 21.24352 -3765.58522 2114.07763 18.75032 2491.01481 DYNA INTERN> 679.30996 896.73981 0.00000 390.73981 298.30657 DYNA EXTERN> -1842.09349 -3701.12546 0.00000 -2562.16758 0.00000 DYNA PRESS> 0.00000 -1660.67654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1385400 2770.80000 -3784.33554 2055.95484 -5840.29038 301.32621 DYNA PROP> 21.24352 -3764.24119 2114.07763 20.09434 2491.01481 DYNA INTERN> 679.30996 896.73981 0.00000 390.73981 298.30657 DYNA EXTERN> -1842.09349 -3701.12546 0.00000 -2562.16758 0.00000 DYNA PRESS> 0.00000 -1660.67654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385400 UPDECI: Nonbond update at step 1385420 UPDECI: Nonbond update at step 1385440 UPDECI: Nonbond update at step 1385460 UPDECI: Nonbond update at step 1385480 DYNA> 1385500 2771.00000 -3785.94933 2094.07419 -5880.02351 306.91308 DYNA PROP> 20.85024 -3765.05290 2150.06190 20.89643 2620.94386 DYNA INTERN> 678.67159 898.81534 0.00000 355.27583 279.60355 DYNA EXTERN> -1859.16216 -3679.30553 0.00000 -2553.92213 0.00000 DYNA PRESS> 0.00000 -1747.29591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385500 UPDECI: Nonbond update at step 1385520 UPDECI: Nonbond update at step 1385540 UPDECI: Nonbond update at step 1385560 UPDECI: Nonbond update at step 1385580 DYNA> 1385600 2771.20000 -3782.92072 2022.97554 -5805.89627 296.49268 DYNA PROP> 21.26746 -3765.40989 2081.83718 17.51083 1828.59389 DYNA INTERN> 659.85897 944.80689 0.00000 378.36543 305.32032 DYNA EXTERN> -1828.62606 -3732.75242 0.00000 -2532.86939 0.00000 DYNA PRESS> 0.00000 -1219.06259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1385600 2771.20000 -3782.92072 2022.97554 -5805.89627 296.49268 DYNA PROP> 21.26746 -3757.43885 2081.83718 25.48188 1828.59389 DYNA INTERN> 659.85897 944.80689 0.00000 378.36543 305.32032 DYNA EXTERN> -1828.62606 -3732.75242 0.00000 -2532.86939 0.00000 DYNA PRESS> 0.00000 -1219.06259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385600 UPDECI: Nonbond update at step 1385620 UPDECI: Nonbond update at step 1385640 UPDECI: Nonbond update at step 1385660 UPDECI: Nonbond update at step 1385680 DYNA> 1385700 2771.40000 -3784.14794 2009.56477 -5793.71271 294.52716 DYNA PROP> 21.06811 -3765.20279 2067.23910 18.94515 1624.52988 DYNA INTERN> 655.79176 938.75064 0.00000 385.12950 299.14872 DYNA EXTERN> -1841.76243 -3685.76259 0.00000 -2545.00829 0.00000 DYNA PRESS> 0.00000 -1083.01992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385700 UPDECI: Nonbond update at step 1385720 UPDECI: Nonbond update at step 1385740 UPDECI: Nonbond update at step 1385760 UPDECI: Nonbond update at step 1385780 DYNA> 1385800 2771.60000 -3784.20613 2041.83334 -5826.03947 299.25652 DYNA PROP> 21.13231 -3765.73345 2099.14088 18.47268 2463.03361 DYNA INTERN> 662.54879 946.11333 0.00000 356.09601 298.70973 DYNA EXTERN> -1842.95793 -3693.84035 0.00000 -2552.70905 0.00000 DYNA PRESS> 0.00000 -1642.02241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1385800 2771.60000 -3784.20613 2041.83334 -5826.03947 299.25652 DYNA PROP> 21.13231 -3769.33235 2099.14088 14.87378 2463.03361 DYNA INTERN> 662.54879 946.11333 0.00000 356.09601 298.70973 DYNA EXTERN> -1842.95793 -3693.84035 0.00000 -2552.70905 0.00000 DYNA PRESS> 0.00000 -1642.02241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385800 UPDECI: Nonbond update at step 1385820 UPDECI: Nonbond update at step 1385840 UPDECI: Nonbond update at step 1385860 UPDECI: Nonbond update at step 1385880 DYNA> 1385900 2771.80000 -3788.43869 2095.50841 -5883.94710 307.12329 DYNA PROP> 20.25702 -3766.11341 2148.91103 22.32528 821.82888 DYNA INTERN> 606.32427 962.01252 0.00000 363.98579 289.10315 DYNA EXTERN> -1822.04278 -3719.32691 0.00000 -2564.00315 0.00000 DYNA PRESS> 0.00000 -547.88592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1385900 UPDECI: Nonbond update at step 1385920 UPDECI: Nonbond update at step 1385940 UPDECI: Nonbond update at step 1385960 UPDECI: Nonbond update at step 1385980 DYNA> 1386000 2772.00000 -3785.13598 2027.54732 -5812.68331 297.16273 DYNA PROP> 20.82049 -3766.45735 2084.21730 18.67863 2664.09973 DYNA INTERN> 640.44790 944.29453 0.00000 374.12435 309.69581 DYNA EXTERN> -1863.15329 -3644.39942 0.00000 -2573.69317 0.00000 DYNA PRESS> 0.00000 -1776.06649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2772.00000 -3784.95731 2038.50057 -5823.45788 298.76806 AVER PROP> 21.01241 -3765.85589 2095.80637 19.10141 2076.50682 AVER INTERN> 658.59158 936.49554 0.00000 370.68459 297.49337 AVER EXTERN> -1836.82465 -3692.92432 0.00000 -2556.97398 0.00000 AVER PRESS> 0.00000 -1384.33788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2772.00000 1.27567 26.46513 27.17905 3.87880 FLUC PROP> 0.23630 0.59065 25.75949 1.26252 673.31547 FLUC INTERN> 17.80939 20.35912 0.00000 12.24594 12.09909 FLUC EXTERN> 18.27191 20.63891 0.00000 12.50420 0.00000 FLUC PRESS> 0.00000 448.87698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.50371820E-04 4.50371820E-04 E AT STEP 0 : -3766.0813 -3766.0813 CORR. COEFFICIENT : 0.22011565 0.22011565 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1386000 2772.00000 -3785.13598 2027.54732 -5812.68331 297.16273 DYNA PROP> 20.82049 -3765.79924 2084.21730 19.33674 2664.09973 DYNA INTERN> 640.44790 944.29453 0.00000 374.12435 309.69581 DYNA EXTERN> -1863.15329 -3644.39942 0.00000 -2573.69317 0.00000 DYNA PRESS> 0.00000 -1776.06649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386000 UPDECI: Nonbond update at step 1386020 UPDECI: Nonbond update at step 1386040 UPDECI: Nonbond update at step 1386060 UPDECI: Nonbond update at step 1386080 DYNA> 1386100 2772.20000 -3785.04224 2040.75995 -5825.80219 299.09921 DYNA PROP> 20.59206 -3765.80604 2096.65881 19.23619 2856.75278 DYNA INTERN> 620.57050 935.44457 0.00000 379.49155 314.34026 DYNA EXTERN> -1826.08228 -3689.60278 0.00000 -2559.96401 0.00000 DYNA PRESS> 0.00000 -1904.50185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386100 UPDECI: Nonbond update at step 1386120 UPDECI: Nonbond update at step 1386140 UPDECI: Nonbond update at step 1386160 UPDECI: Nonbond update at step 1386180 DYNA> 1386200 2772.40000 -3782.93930 2002.87888 -5785.81817 293.54725 DYNA PROP> 21.12659 -3765.57219 2060.54577 17.36711 3816.30607 DYNA INTERN> 683.04344 946.36731 0.00000 353.22770 312.85765 DYNA EXTERN> -1846.05271 -3664.40291 0.00000 -2570.85865 0.00000 DYNA PRESS> 0.00000 -2544.20405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1386200 2772.40000 -3782.93930 2002.87888 -5785.81817 293.54725 DYNA PROP> 21.12659 -3767.28460 2060.54577 15.65470 3816.30607 DYNA INTERN> 683.04344 946.36731 0.00000 353.22770 312.85765 DYNA EXTERN> -1846.05271 -3664.40291 0.00000 -2570.85865 0.00000 DYNA PRESS> 0.00000 -2544.20405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386200 UPDECI: Nonbond update at step 1386220 UPDECI: Nonbond update at step 1386240 UPDECI: Nonbond update at step 1386260 UPDECI: Nonbond update at step 1386280 DYNA> 1386300 2772.60000 -3784.79251 2063.24096 -5848.03348 302.39408 DYNA PROP> 20.80592 -3765.72300 2119.28590 19.06951 767.90887 DYNA INTERN> 645.68596 891.00479 0.00000 407.28141 300.66916 DYNA EXTERN> -1823.50839 -3697.82113 0.00000 -2571.34528 0.00000 DYNA PRESS> 0.00000 -511.93925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386300 UPDECI: Nonbond update at step 1386320 UPDECI: Nonbond update at step 1386340 UPDECI: Nonbond update at step 1386360 UPDECI: Nonbond update at step 1386380 DYNA> 1386400 2772.80000 -3786.90800 2071.29667 -5858.20466 303.57475 DYNA PROP> 20.54170 -3765.99083 2125.76047 20.91716 1629.85072 DYNA INTERN> 629.77567 921.82837 0.00000 382.43888 324.69732 DYNA EXTERN> -1843.34729 -3697.41317 0.00000 -2576.18444 0.00000 DYNA PRESS> 0.00000 -1086.56715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1386400 2772.80000 -3786.90800 2071.29667 -5858.20466 303.57475 DYNA PROP> 20.54170 -3771.19627 2125.76047 15.71173 1629.85072 DYNA INTERN> 629.77567 921.82837 0.00000 382.43888 324.69732 DYNA EXTERN> -1843.34729 -3697.41317 0.00000 -2576.18444 0.00000 DYNA PRESS> 0.00000 -1086.56715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386400 UPDECI: Nonbond update at step 1386420 UPDECI: Nonbond update at step 1386440 UPDECI: Nonbond update at step 1386460 UPDECI: Nonbond update at step 1386480 DYNA> 1386500 2773.00000 -3785.98604 2062.74027 -5848.72631 302.32070 DYNA PROP> 20.76080 -3766.66003 2118.61128 19.32601 1866.59135 DYNA INTERN> 632.32823 932.12917 0.00000 391.05325 309.70274 DYNA EXTERN> -1827.90284 -3704.59237 0.00000 -2581.44449 0.00000 DYNA PRESS> 0.00000 -1244.39423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386500 UPDECI: Nonbond update at step 1386520 UPDECI: Nonbond update at step 1386540 UPDECI: Nonbond update at step 1386560 UPDECI: Nonbond update at step 1386580 DYNA> 1386600 2773.20000 -3786.95758 2031.41643 -5818.37401 297.72979 DYNA PROP> 21.03290 -3766.93253 2088.11148 20.02505 2507.75580 DYNA INTERN> 655.58114 925.53836 0.00000 389.83581 309.19387 DYNA EXTERN> -1824.11059 -3688.97526 0.00000 -2585.43735 0.00000 DYNA PRESS> 0.00000 -1671.83720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1386600 2773.20000 -3786.95758 2031.41643 -5818.37401 297.72979 DYNA PROP> 21.03290 -3765.23043 2088.11148 21.72715 2507.75580 DYNA INTERN> 655.58114 925.53836 0.00000 389.83581 309.19387 DYNA EXTERN> -1824.11059 -3688.97526 0.00000 -2585.43735 0.00000 DYNA PRESS> 0.00000 -1671.83720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386600 UPDECI: Nonbond update at step 1386620 UPDECI: Nonbond update at step 1386640 UPDECI: Nonbond update at step 1386660 UPDECI: Nonbond update at step 1386680 DYNA> 1386700 2773.40000 -3786.26046 2056.71955 -5842.98000 301.43829 DYNA PROP> 21.10660 -3767.13920 2113.69504 19.12126 2538.75223 DYNA INTERN> 627.03493 923.12170 0.00000 416.92789 313.64916 DYNA EXTERN> -1831.12295 -3714.05060 0.00000 -2578.54013 0.00000 DYNA PRESS> 0.00000 -1692.50149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386700 UPDECI: Nonbond update at step 1386720 UPDECI: Nonbond update at step 1386740 UPDECI: Nonbond update at step 1386760 UPDECI: Nonbond update at step 1386780 DYNA> 1386800 2773.60000 -3785.49757 2040.35596 -5825.85353 299.04000 DYNA PROP> 21.03569 -3766.24734 2097.07888 19.25023 1700.11324 DYNA INTERN> 680.53106 908.05877 0.00000 394.14052 303.85224 DYNA EXTERN> -1831.71016 -3718.90156 0.00000 -2561.82440 0.00000 DYNA PRESS> 0.00000 -1133.40883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1386800 2773.60000 -3785.49757 2040.35596 -5825.85353 299.04000 DYNA PROP> 21.03569 -3765.16531 2097.07888 20.33226 1700.11324 DYNA INTERN> 680.53106 908.05877 0.00000 394.14052 303.85224 DYNA EXTERN> -1831.71016 -3718.90156 0.00000 -2561.82440 0.00000 DYNA PRESS> 0.00000 -1133.40883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386800 UPDECI: Nonbond update at step 1386820 UPDECI: Nonbond update at step 1386840 UPDECI: Nonbond update at step 1386860 UPDECI: Nonbond update at step 1386880 DYNA> 1386900 2773.80000 -3785.51967 2073.80380 -5859.32347 303.94220 DYNA PROP> 20.85568 -3765.42447 2130.13594 20.09520 865.56557 DYNA INTERN> 644.33095 932.79764 0.00000 396.31272 299.29158 DYNA EXTERN> -1863.34288 -3702.03538 0.00000 -2566.67810 0.00000 DYNA PRESS> 0.00000 -577.04371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1386900 UPDECI: Nonbond update at step 1386920 UPDECI: Nonbond update at step 1386940 UPDECI: Nonbond update at step 1386960 UPDECI: Nonbond update at step 1386980 DYNA> 1387000 2774.00000 -3784.57401 2060.24238 -5844.81638 301.95460 DYNA PROP> 21.15937 -3764.76467 2117.70257 19.80934 2909.14013 DYNA INTERN> 668.93577 922.26916 0.00000 384.37943 296.19829 DYNA EXTERN> -1821.68388 -3735.53619 0.00000 -2559.37895 0.00000 DYNA PRESS> 0.00000 -1939.42675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2774.00000 -3784.98161 2042.16573 -5827.14734 299.30524 AVER PROP> 20.91066 -3766.03850 2098.98611 18.94310 2116.32477 AVER INTERN> 651.60785 928.45782 0.00000 387.28797 306.99427 AVER EXTERN> -1829.15704 -3700.56632 0.00000 -2571.77188 0.00000 AVER PRESS> 0.00000 -1410.88318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2774.00000 1.11586 24.35798 24.79274 3.56997 FLUC PROP> 0.21052 0.66470 23.94143 0.97734 729.86031 FLUC INTERN> 16.93566 20.60277 0.00000 16.64347 12.34894 FLUC EXTERN> 22.18009 26.02012 0.00000 8.26351 0.00000 FLUC PRESS> 0.00000 486.57354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65131117E-05 1.65131117E-05 E AT STEP 0 : -3766.0468 -3766.0468 CORR. COEFFICIENT : 7.17154025E-03 7.17154025E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1387000 2774.00000 -3784.57401 2060.24238 -5844.81638 301.95460 DYNA PROP> 21.15937 -3754.69111 2117.70257 29.88290 2909.14013 DYNA INTERN> 668.93577 922.26916 0.00000 384.37943 296.19829 DYNA EXTERN> -1821.68388 -3735.53619 0.00000 -2559.37895 0.00000 DYNA PRESS> 0.00000 -1939.42675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387000 UPDECI: Nonbond update at step 1387020 UPDECI: Nonbond update at step 1387040 UPDECI: Nonbond update at step 1387060 UPDECI: Nonbond update at step 1387080 DYNA> 1387100 2774.20000 -3785.95742 2049.28773 -5835.24515 300.34906 DYNA PROP> 21.06409 -3765.70677 2105.95566 20.25065 1789.98738 DYNA INTERN> 669.91318 935.63300 0.00000 383.77592 328.44546 DYNA EXTERN> -1839.07562 -3750.73456 0.00000 -2563.20254 0.00000 DYNA PRESS> 0.00000 -1193.32492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387100 UPDECI: Nonbond update at step 1387120 UPDECI: Nonbond update at step 1387140 UPDECI: Nonbond update at step 1387160 UPDECI: Nonbond update at step 1387180 DYNA> 1387200 2774.40000 -3785.24828 2014.41597 -5799.66425 295.23816 DYNA PROP> 21.16380 -3766.51287 2072.55783 18.73541 2682.27567 DYNA INTERN> 664.92377 953.29319 0.00000 369.49634 293.76936 DYNA EXTERN> -1804.83942 -3699.13512 0.00000 -2577.17237 0.00000 DYNA PRESS> 0.00000 -1788.18378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1387200 2774.40000 -3785.24828 2014.41597 -5799.66425 295.23816 DYNA PROP> 21.16380 -3767.25695 2072.55783 17.99134 2682.27567 DYNA INTERN> 664.92377 953.29319 0.00000 369.49634 293.76936 DYNA EXTERN> -1804.83942 -3699.13512 0.00000 -2577.17237 0.00000 DYNA PRESS> 0.00000 -1788.18378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387200 UPDECI: Nonbond update at step 1387220 UPDECI: Nonbond update at step 1387240 UPDECI: Nonbond update at step 1387260 UPDECI: Nonbond update at step 1387280 DYNA> 1387300 2774.60000 -3783.15389 2044.21835 -5827.37224 299.60608 DYNA PROP> 21.13838 -3765.18671 2102.46217 17.96718 2451.37720 DYNA INTERN> 664.07009 935.54100 0.00000 370.38628 324.32275 DYNA EXTERN> -1834.55297 -3724.07299 0.00000 -2563.06639 0.00000 DYNA PRESS> 0.00000 -1634.25147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387300 UPDECI: Nonbond update at step 1387320 UPDECI: Nonbond update at step 1387340 UPDECI: Nonbond update at step 1387360 UPDECI: Nonbond update at step 1387380 DYNA> 1387400 2774.80000 -3784.30403 2031.58624 -5815.89027 297.75468 DYNA PROP> 20.96425 -3764.88090 2088.67810 19.42313 383.25882 DYNA INTERN> 665.18587 938.63521 0.00000 372.14047 304.91807 DYNA EXTERN> -1807.52871 -3735.39565 0.00000 -2553.84552 0.00000 DYNA PRESS> 0.00000 -255.50588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1387400 2774.80000 -3784.30403 2031.58624 -5815.89027 297.75468 DYNA PROP> 20.96425 -3763.64731 2088.67810 20.65672 383.25882 DYNA INTERN> 665.18587 938.63521 0.00000 372.14047 304.91807 DYNA EXTERN> -1807.52871 -3735.39565 0.00000 -2553.84552 0.00000 DYNA PRESS> 0.00000 -255.50588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387400 UPDECI: Nonbond update at step 1387420 UPDECI: Nonbond update at step 1387440 UPDECI: Nonbond update at step 1387460 UPDECI: Nonbond update at step 1387480 DYNA> 1387500 2775.00000 -3783.31326 2029.92728 -5813.24054 297.51154 DYNA PROP> 21.27922 -3764.71726 2087.47563 18.59600 1865.90524 DYNA INTERN> 670.79146 946.30726 0.00000 381.13712 310.82444 DYNA EXTERN> -1850.75464 -3725.61278 0.00000 -2545.93341 0.00000 DYNA PRESS> 0.00000 -1243.93683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387500 UPDECI: Nonbond update at step 1387520 UPDECI: Nonbond update at step 1387540 UPDECI: Nonbond update at step 1387560 UPDECI: Nonbond update at step 1387580 DYNA> 1387600 2775.20000 -3785.55995 2047.20221 -5832.76216 300.04340 DYNA PROP> 20.98313 -3765.51705 2103.46504 20.04291 1716.86162 DYNA INTERN> 665.82159 912.54769 0.00000 384.51253 302.00345 DYNA EXTERN> -1843.78428 -3691.81444 0.00000 -2562.04871 0.00000 DYNA PRESS> 0.00000 -1144.57441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1387600 2775.20000 -3785.55995 2047.20221 -5832.76216 300.04340 DYNA PROP> 20.98313 -3767.00551 2103.46504 18.55444 1716.86162 DYNA INTERN> 665.82159 912.54769 0.00000 384.51253 302.00345 DYNA EXTERN> -1843.78428 -3691.81444 0.00000 -2562.04871 0.00000 DYNA PRESS> 0.00000 -1144.57441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387600 UPDECI: Nonbond update at step 1387620 UPDECI: Nonbond update at step 1387640 UPDECI: Nonbond update at step 1387660 UPDECI: Nonbond update at step 1387680 DYNA> 1387700 2775.40000 -3784.23397 2004.89810 -5789.13207 293.84320 DYNA PROP> 21.15226 -3765.52801 2062.62936 18.70596 1897.71106 DYNA INTERN> 666.47373 939.67785 0.00000 373.16217 314.50035 DYNA EXTERN> -1814.19061 -3703.99637 0.00000 -2564.75918 0.00000 DYNA PRESS> 0.00000 -1265.14071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387700 UPDECI: Nonbond update at step 1387720 UPDECI: Nonbond update at step 1387740 UPDECI: Nonbond update at step 1387760 UPDECI: Nonbond update at step 1387780 DYNA> 1387800 2775.60000 -3784.93480 2065.48676 -5850.42156 302.72323 DYNA PROP> 20.90376 -3765.03924 2122.84703 19.89557 1624.51013 DYNA INTERN> 640.68158 921.76657 0.00000 369.85303 295.87106 DYNA EXTERN> -1806.36565 -3703.74820 0.00000 -2568.47995 0.00000 DYNA PRESS> 0.00000 -1083.00675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1387800 2775.60000 -3784.93480 2065.48676 -5850.42156 302.72323 DYNA PROP> 20.90376 -3757.71807 2122.84703 27.21673 1624.51013 DYNA INTERN> 640.68158 921.76657 0.00000 369.85303 295.87106 DYNA EXTERN> -1806.36565 -3703.74820 0.00000 -2568.47995 0.00000 DYNA PRESS> 0.00000 -1083.00675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387800 UPDECI: Nonbond update at step 1387820 UPDECI: Nonbond update at step 1387840 UPDECI: Nonbond update at step 1387860 UPDECI: Nonbond update at step 1387880 DYNA> 1387900 2775.80000 -3782.94754 2048.86549 -5831.81302 300.28717 DYNA PROP> 21.21102 -3764.59220 2107.71833 18.35534 3123.35024 DYNA INTERN> 663.07795 930.48976 0.00000 387.09503 322.68540 DYNA EXTERN> -1836.47730 -3737.42855 0.00000 -2561.25531 0.00000 DYNA PRESS> 0.00000 -2082.23349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1387900 UPDECI: Nonbond update at step 1387920 UPDECI: Nonbond update at step 1387940 UPDECI: Nonbond update at step 1387960 UPDECI: Nonbond update at step 1387980 DYNA> 1388000 2776.00000 -3782.93224 2066.65132 -5849.58356 302.89391 DYNA PROP> 21.05124 -3763.26089 2123.58261 19.67134 -347.79222 DYNA INTERN> 653.08056 921.97487 0.00000 378.22512 283.58828 DYNA EXTERN> -1823.43174 -3715.08565 0.00000 -2547.93500 0.00000 DYNA PRESS> 0.00000 231.86148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2776.00000 -3784.30941 2044.74023 -5829.04965 299.68257 AVER PROP> 21.04821 -3765.16107 2102.19013 19.14834 2117.57644 AVER INTERN> 658.28864 938.14700 0.00000 376.77970 302.52088 AVER EXTERN> -1831.80120 -3711.46902 0.00000 -2561.51565 0.00000 AVER PRESS> 0.00000 -1411.71763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2776.00000 1.20981 25.47620 26.04481 3.73386 FLUC PROP> 0.22610 0.63305 24.89735 1.13828 800.52841 FLUC INTERN> 17.78735 20.51038 0.00000 13.41532 12.46261 FLUC EXTERN> 19.12995 17.67115 0.00000 9.18673 0.00000 FLUC PRESS> 0.00000 533.68560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.28218669E-03 1.28218669E-03 E AT STEP 0 : -3765.8028 -3765.8028 CORR. COEFFICIENT : 0.58468318 0.58468318 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1388000 2776.00000 -3782.93224 2066.65132 -5849.58356 302.89391 DYNA PROP> 21.05124 -3756.99043 2123.58261 25.94180 -347.79222 DYNA INTERN> 653.08056 921.97487 0.00000 378.22512 283.58828 DYNA EXTERN> -1823.43174 -3715.08565 0.00000 -2547.93500 0.00000 DYNA PRESS> 0.00000 231.86148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388000 UPDECI: Nonbond update at step 1388020 UPDECI: Nonbond update at step 1388040 UPDECI: Nonbond update at step 1388060 UPDECI: Nonbond update at step 1388080 DYNA> 1388100 2776.20000 -3780.30220 1977.56252 -5757.86473 289.83682 DYNA PROP> 21.64564 -3763.19277 2037.21364 17.10943 1695.10389 DYNA INTERN> 681.80524 978.88897 0.00000 368.39554 294.56423 DYNA EXTERN> -1864.93128 -3662.34699 0.00000 -2554.24043 0.00000 DYNA PRESS> 0.00000 -1130.06926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388100 UPDECI: Nonbond update at step 1388120 UPDECI: Nonbond update at step 1388140 UPDECI: Nonbond update at step 1388160 UPDECI: Nonbond update at step 1388180 DYNA> 1388200 2776.40000 -3780.92813 2023.19237 -5804.12050 296.52445 DYNA PROP> 21.27572 -3763.57586 2082.00262 17.35227 1996.90554 DYNA INTERN> 672.54460 917.06966 0.00000 379.39808 312.73180 DYNA EXTERN> -1826.47996 -3698.21133 0.00000 -2561.17335 0.00000 DYNA PRESS> 0.00000 -1331.27036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1388200 2776.40000 -3780.92813 2023.19237 -5804.12050 296.52445 DYNA PROP> 21.27572 -3763.20156 2082.00262 17.72657 1996.90554 DYNA INTERN> 672.54460 917.06966 0.00000 379.39808 312.73180 DYNA EXTERN> -1826.47996 -3698.21133 0.00000 -2561.17335 0.00000 DYNA PRESS> 0.00000 -1331.27036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388200 UPDECI: Nonbond update at step 1388220 UPDECI: Nonbond update at step 1388240 UPDECI: Nonbond update at step 1388260 UPDECI: Nonbond update at step 1388280 DYNA> 1388300 2776.60000 -3782.81979 2041.91674 -5824.73653 299.26875 DYNA PROP> 21.31659 -3764.67795 2100.27973 18.14184 2405.88336 DYNA INTERN> 672.22514 945.43267 0.00000 390.38104 300.60434 DYNA EXTERN> -1812.92321 -3749.01196 0.00000 -2571.44455 0.00000 DYNA PRESS> 0.00000 -1603.92224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388300 UPDECI: Nonbond update at step 1388320 UPDECI: Nonbond update at step 1388340 UPDECI: Nonbond update at step 1388360 UPDECI: Nonbond update at step 1388380 DYNA> 1388400 2776.80000 -3781.17565 1969.00753 -5750.18317 288.58298 DYNA PROP> 21.55034 -3765.17502 2028.50711 16.00063 -63.69339 DYNA INTERN> 680.59756 967.42084 0.00000 407.20098 292.34852 DYNA EXTERN> -1833.19590 -3692.62348 0.00000 -2571.93169 0.00000 DYNA PRESS> 0.00000 42.46226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1388400 2776.80000 -3781.17565 1969.00753 -5750.18317 288.58298 DYNA PROP> 21.55034 -3764.22828 2028.50711 16.94737 -63.69339 DYNA INTERN> 680.59756 967.42084 0.00000 407.20098 292.34852 DYNA EXTERN> -1833.19590 -3692.62348 0.00000 -2571.93169 0.00000 DYNA PRESS> 0.00000 42.46226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388400 UPDECI: Nonbond update at step 1388420 UPDECI: Nonbond update at step 1388440 UPDECI: Nonbond update at step 1388460 UPDECI: Nonbond update at step 1388480 DYNA> 1388500 2777.00000 -3781.54105 2008.67355 -5790.21460 294.39654 DYNA PROP> 21.15583 -3763.89498 2066.58109 17.64607 3747.76390 DYNA INTERN> 686.86292 945.07601 0.00000 422.49533 284.57769 DYNA EXTERN> -1861.01561 -3709.67158 0.00000 -2558.53937 0.00000 DYNA PRESS> 0.00000 -2498.50927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388500 UPDECI: Nonbond update at step 1388520 UPDECI: Nonbond update at step 1388540 UPDECI: Nonbond update at step 1388560 UPDECI: Nonbond update at step 1388580 DYNA> 1388600 2777.20000 -3781.48678 2059.79371 -5841.28049 301.88884 DYNA PROP> 21.07299 -3763.29197 2116.66715 18.19481 743.53530 DYNA INTERN> 641.33234 960.05609 0.00000 366.21616 317.40721 DYNA EXTERN> -1840.59640 -3737.25935 0.00000 -2548.43654 0.00000 DYNA PRESS> 0.00000 -495.69020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1388600 2777.20000 -3781.48678 2059.79371 -5841.28049 301.88884 DYNA PROP> 21.07299 -3768.77738 2116.66715 12.70940 743.53530 DYNA INTERN> 641.33234 960.05609 0.00000 366.21616 317.40721 DYNA EXTERN> -1840.59640 -3737.25935 0.00000 -2548.43654 0.00000 DYNA PRESS> 0.00000 -495.69020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388600 UPDECI: Nonbond update at step 1388620 UPDECI: Nonbond update at step 1388640 UPDECI: Nonbond update at step 1388660 UPDECI: Nonbond update at step 1388680 DYNA> 1388700 2777.40000 -3782.24351 2047.36030 -5829.60381 300.06657 DYNA PROP> 20.77866 -3762.89224 2103.32504 19.35128 2570.14682 DYNA INTERN> 639.11005 936.17529 0.00000 383.86234 291.02992 DYNA EXTERN> -1825.80851 -3689.24619 0.00000 -2564.72670 0.00000 DYNA PRESS> 0.00000 -1713.43121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388700 UPDECI: Nonbond update at step 1388720 UPDECI: Nonbond update at step 1388740 UPDECI: Nonbond update at step 1388760 UPDECI: Nonbond update at step 1388780 DYNA> 1388800 2777.60000 -3780.96671 1991.61802 -5772.58473 291.89683 DYNA PROP> 21.10184 -3763.06074 2049.04280 17.90597 3933.35334 DYNA INTERN> 664.57356 955.90884 0.00000 387.11406 304.26511 DYNA EXTERN> -1799.38644 -3720.67758 0.00000 -2564.38228 0.00000 DYNA PRESS> 0.00000 -2622.23556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1388800 2777.60000 -3780.96671 1991.61802 -5772.58473 291.89683 DYNA PROP> 21.10184 -3759.51511 2049.04280 21.45160 3933.35334 DYNA INTERN> 664.57356 955.90884 0.00000 387.11406 304.26511 DYNA EXTERN> -1799.38644 -3720.67758 0.00000 -2564.38228 0.00000 DYNA PRESS> 0.00000 -2622.23556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388800 UPDECI: Nonbond update at step 1388820 UPDECI: Nonbond update at step 1388840 UPDECI: Nonbond update at step 1388860 UPDECI: Nonbond update at step 1388880 DYNA> 1388900 2777.80000 -3784.05235 2082.71261 -5866.76496 305.24790 DYNA PROP> 20.59696 -3763.07467 2137.10684 20.97768 1219.36035 DYNA INTERN> 644.31623 930.21003 0.00000 370.04564 291.41945 DYNA EXTERN> -1824.33945 -3719.93776 0.00000 -2558.47909 0.00000 DYNA PRESS> 0.00000 -812.90690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1388900 UPDECI: Nonbond update at step 1388920 UPDECI: Nonbond update at step 1388940 UPDECI: Nonbond update at step 1388960 UPDECI: Nonbond update at step 1388980 DYNA> 1389000 2778.00000 -3782.48535 2098.42919 -5880.91454 307.55136 DYNA PROP> 21.00887 -3762.99622 2154.53666 19.48914 2214.45832 DYNA INTERN> 661.06399 894.68622 0.00000 377.04862 288.50277 DYNA EXTERN> -1879.79809 -3657.00773 0.00000 -2565.41034 0.00000 DYNA PRESS> 0.00000 -1476.30555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2778.00000 -3782.45215 2041.60178 -5824.05392 299.22259 AVER PROP> 20.99875 -3763.49068 2098.49193 18.96147 2159.39534 AVER INTERN> 658.63208 940.10901 0.00000 384.00364 296.54396 AVER EXTERN> -1834.06355 -3707.40421 0.00000 -2561.87486 0.00000 AVER PRESS> 0.00000 -1439.59689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2778.00000 1.28317 24.98082 25.66301 3.66126 FLUC PROP> 0.23549 0.71547 24.36021 1.15583 898.26872 FLUC INTERN> 17.99792 21.47842 0.00000 14.06013 11.89961 FLUC EXTERN> 18.69429 23.61322 0.00000 7.65927 0.00000 FLUC PRESS> 0.00000 598.84582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.96749679E-04 7.96749679E-04 E AT STEP 0 : -3763.8894 -3763.8894 CORR. COEFFICIENT : 0.32146794 0.32146794 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1389000 2778.00000 -3782.48535 2098.42919 -5880.91454 307.55136 DYNA PROP> 21.00887 -3762.93485 2154.53666 19.55050 2214.45832 DYNA INTERN> 661.06399 894.68622 0.00000 377.04862 288.50277 DYNA EXTERN> -1879.79809 -3657.00773 0.00000 -2565.41034 0.00000 DYNA PRESS> 0.00000 -1476.30555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389000 UPDECI: Nonbond update at step 1389020 UPDECI: Nonbond update at step 1389040 UPDECI: Nonbond update at step 1389060 UPDECI: Nonbond update at step 1389080 DYNA> 1389100 2778.20000 -3782.26430 2040.42414 -5822.68844 299.04999 DYNA PROP> 21.03508 -3762.91078 2096.48744 19.35352 1220.68140 DYNA INTERN> 668.85173 915.45334 0.00000 358.73742 319.56024 DYNA EXTERN> -1809.99449 -3715.06706 0.00000 -2560.22962 0.00000 DYNA PRESS> 0.00000 -813.78760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389100 UPDECI: Nonbond update at step 1389120 UPDECI: Nonbond update at step 1389140 UPDECI: Nonbond update at step 1389160 UPDECI: Nonbond update at step 1389180 DYNA> 1389200 2778.40000 -3782.63143 2022.48306 -5805.11449 296.42050 DYNA PROP> 20.77809 -3762.82523 2078.30580 19.80620 1544.11647 DYNA INTERN> 654.81554 930.25139 0.00000 387.26677 298.92638 DYNA EXTERN> -1832.49369 -3681.25385 0.00000 -2562.62702 0.00000 DYNA PRESS> 0.00000 -1029.41098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1389200 2778.40000 -3782.63143 2022.48306 -5805.11449 296.42050 DYNA PROP> 20.77809 -3757.20741 2078.30580 25.42401 1544.11647 DYNA INTERN> 654.81554 930.25139 0.00000 387.26677 298.92638 DYNA EXTERN> -1832.49369 -3681.25385 0.00000 -2562.62702 0.00000 DYNA PRESS> 0.00000 -1029.41098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389200 UPDECI: Nonbond update at step 1389220 UPDECI: Nonbond update at step 1389240 UPDECI: Nonbond update at step 1389260 UPDECI: Nonbond update at step 1389280 DYNA> 1389300 2778.60000 -3784.56774 2106.28286 -5890.85060 308.70242 DYNA PROP> 20.46205 -3762.78097 2160.38548 21.78676 1590.01289 DYNA INTERN> 619.58175 911.71651 0.00000 357.04207 306.68185 DYNA EXTERN> -1827.90951 -3703.92850 0.00000 -2554.03477 0.00000 DYNA PRESS> 0.00000 -1060.00859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389300 UPDECI: Nonbond update at step 1389320 UPDECI: Nonbond update at step 1389340 UPDECI: Nonbond update at step 1389360 UPDECI: Nonbond update at step 1389380 DYNA> 1389400 2778.80000 -3781.84314 2073.15999 -5855.00313 303.84784 DYNA PROP> 20.97052 -3762.68243 2129.83573 19.16071 2539.73493 DYNA INTERN> 642.60122 913.66256 0.00000 392.97412 318.13067 DYNA EXTERN> -1864.41201 -3697.33551 0.00000 -2560.62418 0.00000 DYNA PRESS> 0.00000 -1693.15662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1389400 2778.80000 -3781.84314 2073.15999 -5855.00313 303.84784 DYNA PROP> 20.97052 -3760.97835 2129.83573 20.86478 2539.73493 DYNA INTERN> 642.60122 913.66256 0.00000 392.97412 318.13067 DYNA EXTERN> -1864.41201 -3697.33551 0.00000 -2560.62418 0.00000 DYNA PRESS> 0.00000 -1693.15662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389400 UPDECI: Nonbond update at step 1389420 UPDECI: Nonbond update at step 1389440 UPDECI: Nonbond update at step 1389460 UPDECI: Nonbond update at step 1389480 DYNA> 1389500 2779.00000 -3781.85405 2018.54354 -5800.39758 295.84311 DYNA PROP> 20.78351 -3762.38755 2075.34374 19.46650 2631.64986 DYNA INTERN> 641.05812 973.73123 0.00000 396.69263 318.97010 DYNA EXTERN> -1840.52305 -3732.45132 0.00000 -2557.87529 0.00000 DYNA PRESS> 0.00000 -1754.43324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389500 UPDECI: Nonbond update at step 1389520 UPDECI: Nonbond update at step 1389540 UPDECI: Nonbond update at step 1389560 UPDECI: Nonbond update at step 1389580 DYNA> 1389600 2779.20000 -3783.69063 2053.71095 -5837.40158 300.99734 DYNA PROP> 20.74770 -3762.91250 2109.02631 20.77814 2258.55209 DYNA INTERN> 660.35373 910.95141 0.00000 396.66028 289.14817 DYNA EXTERN> -1826.33381 -3708.21231 0.00000 -2559.96905 0.00000 DYNA PRESS> 0.00000 -1505.70139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1389600 2779.20000 -3783.69063 2053.71095 -5837.40158 300.99734 DYNA PROP> 20.74770 -3762.15630 2109.02631 21.53433 2258.55209 DYNA INTERN> 660.35373 910.95141 0.00000 396.66028 289.14817 DYNA EXTERN> -1826.33381 -3708.21231 0.00000 -2559.96905 0.00000 DYNA PRESS> 0.00000 -1505.70139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389600 UPDECI: Nonbond update at step 1389620 UPDECI: Nonbond update at step 1389640 UPDECI: Nonbond update at step 1389660 UPDECI: Nonbond update at step 1389680 DYNA> 1389700 2779.40000 -3781.02140 2013.65867 -5794.68007 295.12717 DYNA PROP> 21.41965 -3763.92869 2073.00788 17.09271 1760.03901 DYNA INTERN> 679.62953 925.85044 0.00000 396.81104 289.40382 DYNA EXTERN> -1787.40370 -3745.05740 0.00000 -2553.91380 0.00000 DYNA PRESS> 0.00000 -1173.35934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389700 UPDECI: Nonbond update at step 1389720 UPDECI: Nonbond update at step 1389740 UPDECI: Nonbond update at step 1389760 UPDECI: Nonbond update at step 1389780 DYNA> 1389800 2779.60000 -3782.84234 2040.85080 -5823.69315 299.11252 DYNA PROP> 21.06644 -3764.67342 2099.31424 18.16892 1113.50867 DYNA INTERN> 632.96519 946.22543 0.00000 392.02266 296.42334 DYNA EXTERN> -1846.19355 -3656.45957 0.00000 -2588.67665 0.00000 DYNA PRESS> 0.00000 -742.33911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1389800 2779.60000 -3782.84234 2040.85080 -5823.69315 299.11252 DYNA PROP> 21.06644 -3767.44100 2099.31424 15.40134 1113.50867 DYNA INTERN> 632.96519 946.22543 0.00000 392.02266 296.42334 DYNA EXTERN> -1846.19355 -3656.45957 0.00000 -2588.67665 0.00000 DYNA PRESS> 0.00000 -742.33911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389800 UPDECI: Nonbond update at step 1389820 UPDECI: Nonbond update at step 1389840 UPDECI: Nonbond update at step 1389860 UPDECI: Nonbond update at step 1389880 DYNA> 1389900 2779.80000 -3782.93498 1999.29077 -5782.22575 293.02137 DYNA PROP> 21.30860 -3764.36267 2057.51200 18.57230 1743.14000 DYNA INTERN> 659.67574 923.36968 0.00000 391.26062 313.46191 DYNA EXTERN> -1765.57580 -3732.76941 0.00000 -2571.64848 0.00000 DYNA PRESS> 0.00000 -1162.09333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1389900 UPDECI: Nonbond update at step 1389920 UPDECI: Nonbond update at step 1389940 UPDECI: Nonbond update at step 1389960 UPDECI: Nonbond update at step 1389980 DYNA> 1390000 2780.00000 -3784.00172 2058.81620 -5842.81792 301.74558 DYNA PROP> 20.81807 -3763.81665 2115.18103 20.18507 2061.64548 DYNA INTERN> 638.53636 944.56302 0.00000 381.59330 304.95800 DYNA EXTERN> -1806.21382 -3741.08770 0.00000 -2565.16709 0.00000 DYNA PRESS> 0.00000 -1374.43032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2780.00000 -3782.35653 2038.68561 -5821.04214 298.79518 AVER PROP> 21.03523 -3763.33623 2095.74915 19.02031 2007.43201 AVER INTERN> 658.15728 938.03401 0.00000 383.03237 302.30575 AVER EXTERN> -1832.11898 -3706.18852 0.00000 -2564.26404 0.00000 AVER PRESS> 0.00000 -1338.28800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2780.00000 1.30409 24.44153 24.98646 3.58222 FLUC PROP> 0.20759 0.71694 23.82940 1.12364 924.71971 FLUC INTERN> 17.11920 19.86377 0.00000 14.58836 10.80140 FLUC EXTERN> 22.35774 26.16301 0.00000 11.16803 0.00000 FLUC PRESS> 0.00000 616.47980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.54280551E-03 -1.54280551E-03 E AT STEP 0 : -3762.5641 -3762.5641 CORR. COEFFICIENT : -0.62121285 -0.62121285 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1390000 2780.00000 -3784.00172 2058.81620 -5842.81792 301.74558 DYNA PROP> 20.81807 -3768.23632 2115.18103 15.76540 2061.64548 DYNA INTERN> 638.53636 944.56302 0.00000 381.59330 304.95800 DYNA EXTERN> -1806.21382 -3741.08770 0.00000 -2565.16709 0.00000 DYNA PRESS> 0.00000 -1374.43032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390000 UPDECI: Nonbond update at step 1390020 UPDECI: Nonbond update at step 1390040 UPDECI: Nonbond update at step 1390060 UPDECI: Nonbond update at step 1390080 DYNA> 1390100 2780.20000 -3783.46303 2025.66706 -5809.13009 296.88715 DYNA PROP> 21.25095 -3764.27329 2083.91243 19.18974 2803.25778 DYNA INTERN> 656.02942 964.38459 0.00000 389.43244 287.24730 DYNA EXTERN> -1813.92894 -3714.66459 0.00000 -2577.63030 0.00000 DYNA PRESS> 0.00000 -1868.83852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390100 UPDECI: Nonbond update at step 1390120 UPDECI: Nonbond update at step 1390140 UPDECI: Nonbond update at step 1390160 UPDECI: Nonbond update at step 1390180 DYNA> 1390200 2780.40000 -3783.51133 2045.82113 -5829.33246 299.84099 DYNA PROP> 21.28769 -3764.07174 2103.76023 19.43958 2406.48886 DYNA INTERN> 662.47109 937.44906 0.00000 383.31751 308.35163 DYNA EXTERN> -1801.29863 -3736.15121 0.00000 -2583.47189 0.00000 DYNA PRESS> 0.00000 -1604.32591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1390200 2780.40000 -3783.51133 2045.82113 -5829.33246 299.84099 DYNA PROP> 21.28769 -3766.21796 2103.76023 17.29337 2406.48886 DYNA INTERN> 662.47109 937.44906 0.00000 383.31751 308.35163 DYNA EXTERN> -1801.29863 -3736.15121 0.00000 -2583.47189 0.00000 DYNA PRESS> 0.00000 -1604.32591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390200 UPDECI: Nonbond update at step 1390220 UPDECI: Nonbond update at step 1390240 UPDECI: Nonbond update at step 1390260 UPDECI: Nonbond update at step 1390280 DYNA> 1390300 2780.60000 -3784.07343 2064.38676 -5848.46019 302.56201 DYNA PROP> 21.02417 -3764.27456 2122.23869 19.79888 2106.70843 DYNA INTERN> 641.90154 933.78765 0.00000 391.79968 288.44901 DYNA EXTERN> -1765.57444 -3760.60326 0.00000 -2578.22037 0.00000 DYNA PRESS> 0.00000 -1404.47229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390300 UPDECI: Nonbond update at step 1390320 UPDECI: Nonbond update at step 1390340 UPDECI: Nonbond update at step 1390360 UPDECI: Nonbond update at step 1390380 DYNA> 1390400 2780.80000 -3783.03417 2070.03975 -5853.07392 303.39053 DYNA PROP> 21.17972 -3763.33069 2127.89181 19.70348 2111.43447 DYNA INTERN> 651.33816 927.93850 0.00000 378.26030 310.94676 DYNA EXTERN> -1808.35747 -3740.20827 0.00000 -2572.99190 0.00000 DYNA PRESS> 0.00000 -1407.62298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1390400 2780.80000 -3783.03417 2070.03975 -5853.07392 303.39053 DYNA PROP> 21.17972 -3765.16607 2127.89181 17.86811 2111.43447 DYNA INTERN> 651.33816 927.93850 0.00000 378.26030 310.94676 DYNA EXTERN> -1808.35747 -3740.20827 0.00000 -2572.99190 0.00000 DYNA PRESS> 0.00000 -1407.62298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390400 UPDECI: Nonbond update at step 1390420 UPDECI: Nonbond update at step 1390440 UPDECI: Nonbond update at step 1390460 UPDECI: Nonbond update at step 1390480 DYNA> 1390500 2781.00000 -3781.91045 2019.75345 -5801.66390 296.02044 DYNA PROP> 21.29133 -3762.76693 2077.64278 19.14352 1990.98950 DYNA INTERN> 673.00341 937.08863 0.00000 385.17624 287.02719 DYNA EXTERN> -1799.88301 -3719.02747 0.00000 -2565.04889 0.00000 DYNA PRESS> 0.00000 -1327.32633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390500 UPDECI: Nonbond update at step 1390520 UPDECI: Nonbond update at step 1390540 UPDECI: Nonbond update at step 1390560 UPDECI: Nonbond update at step 1390580 DYNA> 1390600 2781.20000 -3781.19044 2018.63621 -5799.82664 295.85669 DYNA PROP> 21.25773 -3763.28374 2077.16735 17.90670 2817.28906 DYNA INTERN> 657.20347 932.85979 0.00000 380.15868 309.22668 DYNA EXTERN> -1824.63304 -3680.18302 0.00000 -2574.45920 0.00000 DYNA PRESS> 0.00000 -1878.19271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1390600 2781.20000 -3781.19044 2018.63621 -5799.82664 295.85669 DYNA PROP> 21.25773 -3761.94598 2077.16735 19.24446 2817.28906 DYNA INTERN> 657.20347 932.85979 0.00000 380.15868 309.22668 DYNA EXTERN> -1824.63304 -3680.18302 0.00000 -2574.45920 0.00000 DYNA PRESS> 0.00000 -1878.19271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390600 UPDECI: Nonbond update at step 1390620 UPDECI: Nonbond update at step 1390640 UPDECI: Nonbond update at step 1390660 UPDECI: Nonbond update at step 1390680 DYNA> 1390700 2781.40000 -3783.31978 2073.08760 -5856.40738 303.83723 DYNA PROP> 20.82903 -3763.03836 2129.09533 20.28143 1572.18633 DYNA INTERN> 647.40208 946.33807 0.00000 389.16051 283.84452 DYNA EXTERN> -1822.97330 -3731.81418 0.00000 -2568.36507 0.00000 DYNA PRESS> 0.00000 -1048.12422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390700 UPDECI: Nonbond update at step 1390720 UPDECI: Nonbond update at step 1390740 UPDECI: Nonbond update at step 1390760 UPDECI: Nonbond update at step 1390780 DYNA> 1390800 2781.60000 -3781.24658 2055.00912 -5836.25570 301.18760 DYNA PROP> 21.17900 -3762.75474 2112.17413 18.49184 1829.71167 DYNA INTERN> 661.31255 904.65466 0.00000 392.18023 310.38834 DYNA EXTERN> -1791.51514 -3754.85997 0.00000 -2558.41637 0.00000 DYNA PRESS> 0.00000 -1219.80778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1390800 2781.60000 -3781.24658 2055.00912 -5836.25570 301.18760 DYNA PROP> 21.17900 -3758.47751 2112.17413 22.76907 1829.71167 DYNA INTERN> 661.31255 904.65466 0.00000 392.18023 310.38834 DYNA EXTERN> -1791.51514 -3754.85997 0.00000 -2558.41637 0.00000 DYNA PRESS> 0.00000 -1219.80778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390800 UPDECI: Nonbond update at step 1390820 UPDECI: Nonbond update at step 1390840 UPDECI: Nonbond update at step 1390860 UPDECI: Nonbond update at step 1390880 DYNA> 1390900 2781.80000 -3782.64984 2068.80634 -5851.45618 303.20976 DYNA PROP> 20.92616 -3762.55317 2124.94144 20.09667 3119.54707 DYNA INTERN> 676.57459 923.70608 0.00000 372.06379 310.36535 DYNA EXTERN> -1839.09482 -3720.19940 0.00000 -2574.87177 0.00000 DYNA PRESS> 0.00000 -2079.69805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1390900 UPDECI: Nonbond update at step 1390920 UPDECI: Nonbond update at step 1390940 UPDECI: Nonbond update at step 1390960 UPDECI: Nonbond update at step 1390980 DYNA> 1391000 2782.00000 -3781.26826 2039.69359 -5820.96185 298.94292 DYNA PROP> 21.06168 -3762.64170 2097.27524 18.62656 2194.95920 DYNA INTERN> 651.94742 952.74087 0.00000 386.47654 315.53181 DYNA EXTERN> -1854.38829 -3697.82363 0.00000 -2575.44657 0.00000 DYNA PRESS> 0.00000 -1463.30613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2782.00000 -3782.45398 2035.71427 -5818.16825 298.35970 AVER PROP> 21.12272 -3763.26432 2093.28232 19.18967 2115.39182 AVER INTERN> 662.48888 940.73509 0.00000 383.39495 300.64584 AVER EXTERN> -1814.76798 -3717.45574 0.00000 -2573.20930 0.00000 AVER PRESS> 0.00000 -1410.26121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2782.00000 1.30967 24.87006 25.55911 3.64502 FLUC PROP> 0.23077 0.68608 24.30886 1.12583 694.44816 FLUC INTERN> 19.51076 21.40071 0.00000 12.39729 12.19724 FLUC EXTERN> 18.92689 22.31259 0.00000 7.49854 0.00000 FLUC PRESS> 0.00000 462.96544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03336385E-03 2.03336385E-03 E AT STEP 0 : -3764.2820 -3764.2820 CORR. COEFFICIENT : 0.85555378 0.85555378 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1391000 2782.00000 -3781.26826 2039.69359 -5820.96185 298.94292 DYNA PROP> 21.06168 -3760.19034 2097.27524 21.07792 2194.95920 DYNA INTERN> 651.94742 952.74087 0.00000 386.47654 315.53181 DYNA EXTERN> -1854.38829 -3697.82363 0.00000 -2575.44657 0.00000 DYNA PRESS> 0.00000 -1463.30613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391000 UPDECI: Nonbond update at step 1391020 UPDECI: Nonbond update at step 1391040 UPDECI: Nonbond update at step 1391060 UPDECI: Nonbond update at step 1391080 DYNA> 1391100 2782.20000 -3781.48031 2019.47782 -5800.95813 295.98004 DYNA PROP> 21.14403 -3762.79590 2077.85539 18.68441 2178.70041 DYNA INTERN> 646.00064 965.10291 0.00000 386.68124 294.69011 DYNA EXTERN> -1803.68874 -3715.03881 0.00000 -2574.70548 0.00000 DYNA PRESS> 0.00000 -1452.46694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391100 UPDECI: Nonbond update at step 1391120 UPDECI: Nonbond update at step 1391140 UPDECI: Nonbond update at step 1391160 UPDECI: Nonbond update at step 1391180 DYNA> 1391200 2782.40000 -3781.54362 2064.22764 -5845.77127 302.53869 DYNA PROP> 20.82014 -3762.01991 2120.88834 19.52372 2535.71257 DYNA INTERN> 644.31357 933.15958 0.00000 387.88009 302.54483 DYNA EXTERN> -1844.66104 -3703.29125 0.00000 -2565.71705 0.00000 DYNA PRESS> 0.00000 -1690.47505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1391200 2782.40000 -3781.54362 2064.22764 -5845.77127 302.53869 DYNA PROP> 20.82014 -3760.91127 2120.88834 20.63235 2535.71257 DYNA INTERN> 644.31357 933.15958 0.00000 387.88009 302.54483 DYNA EXTERN> -1844.66104 -3703.29125 0.00000 -2565.71705 0.00000 DYNA PRESS> 0.00000 -1690.47505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391200 UPDECI: Nonbond update at step 1391220 UPDECI: Nonbond update at step 1391240 UPDECI: Nonbond update at step 1391260 UPDECI: Nonbond update at step 1391280 DYNA> 1391300 2782.60000 -3780.09940 2011.17096 -5791.27036 294.76256 DYNA PROP> 20.99200 -3762.06326 2068.75054 18.03614 589.42979 DYNA INTERN> 647.19704 969.70840 0.00000 393.61773 289.96277 DYNA EXTERN> -1811.40012 -3723.80056 0.00000 -2556.55562 0.00000 DYNA PRESS> 0.00000 -392.95319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391300 UPDECI: Nonbond update at step 1391320 UPDECI: Nonbond update at step 1391340 UPDECI: Nonbond update at step 1391360 UPDECI: Nonbond update at step 1391380 DYNA> 1391400 2782.80000 -3777.24683 2024.07070 -5801.31753 296.65318 DYNA PROP> 21.41262 -3761.53603 2084.12527 15.71079 3778.94462 DYNA INTERN> 712.46424 905.02238 0.00000 410.41955 305.85297 DYNA EXTERN> -1811.36137 -3760.75517 0.00000 -2562.96013 0.00000 DYNA PRESS> 0.00000 -2519.29642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1391400 2782.80000 -3777.24683 2024.07070 -5801.31753 296.65318 DYNA PROP> 21.41262 -3757.47854 2084.12527 19.76829 3778.94462 DYNA INTERN> 712.46424 905.02238 0.00000 410.41955 305.85297 DYNA EXTERN> -1811.36137 -3760.75517 0.00000 -2562.96013 0.00000 DYNA PRESS> 0.00000 -2519.29642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391400 UPDECI: Nonbond update at step 1391420 UPDECI: Nonbond update at step 1391440 UPDECI: Nonbond update at step 1391460 UPDECI: Nonbond update at step 1391480 DYNA> 1391500 2783.00000 -3781.91404 2081.33743 -5863.25147 305.04635 DYNA PROP> 20.51569 -3761.54757 2136.91794 20.36647 1852.67250 DYNA INTERN> 639.77612 948.07198 0.00000 356.51876 290.24966 DYNA EXTERN> -1816.06381 -3706.53256 0.00000 -2575.27162 0.00000 DYNA PRESS> 0.00000 -1235.11500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391500 UPDECI: Nonbond update at step 1391520 UPDECI: Nonbond update at step 1391540 UPDECI: Nonbond update at step 1391560 UPDECI: Nonbond update at step 1391580 DYNA> 1391600 2783.20000 -3779.85702 2045.43270 -5825.28972 299.78406 DYNA PROP> 21.02533 -3761.79259 2103.08583 18.06443 1135.98436 DYNA INTERN> 652.15816 961.04652 0.00000 369.87169 308.51992 DYNA EXTERN> -1832.90559 -3711.67600 0.00000 -2572.30442 0.00000 DYNA PRESS> 0.00000 -757.32291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1391600 2783.20000 -3779.85702 2045.43270 -5825.28972 299.78406 DYNA PROP> 21.02533 -3760.73375 2103.08583 19.12327 1135.98436 DYNA INTERN> 652.15816 961.04652 0.00000 369.87169 308.51992 DYNA EXTERN> -1832.90559 -3711.67600 0.00000 -2572.30442 0.00000 DYNA PRESS> 0.00000 -757.32291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391600 UPDECI: Nonbond update at step 1391620 UPDECI: Nonbond update at step 1391640 UPDECI: Nonbond update at step 1391660 UPDECI: Nonbond update at step 1391680 DYNA> 1391700 2783.40000 -3782.20838 2044.22359 -5826.43197 299.60685 DYNA PROP> 20.89087 -3763.00520 2101.07675 19.20318 1661.69423 DYNA INTERN> 639.58610 934.96052 0.00000 364.42796 292.99198 DYNA EXTERN> -1772.03331 -3702.15551 0.00000 -2584.20971 0.00000 DYNA PRESS> 0.00000 -1107.79615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391700 UPDECI: Nonbond update at step 1391720 UPDECI: Nonbond update at step 1391740 UPDECI: Nonbond update at step 1391760 UPDECI: Nonbond update at step 1391780 DYNA> 1391800 2783.60000 -3784.12417 2042.83635 -5826.96051 299.40353 DYNA PROP> 20.65914 -3763.65526 2098.20829 20.46891 4250.57909 DYNA INTERN> 666.66499 907.24823 0.00000 377.62481 313.96359 DYNA EXTERN> -1796.82445 -3696.16273 0.00000 -2599.47495 0.00000 DYNA PRESS> 0.00000 -2833.71939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1391800 2783.60000 -3784.12417 2042.83635 -5826.96051 299.40353 DYNA PROP> 20.65914 -3761.20181 2098.20829 22.92235 4250.57909 DYNA INTERN> 666.66499 907.24823 0.00000 377.62481 313.96359 DYNA EXTERN> -1796.82445 -3696.16273 0.00000 -2599.47495 0.00000 DYNA PRESS> 0.00000 -2833.71939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391800 UPDECI: Nonbond update at step 1391820 UPDECI: Nonbond update at step 1391840 UPDECI: Nonbond update at step 1391860 UPDECI: Nonbond update at step 1391880 DYNA> 1391900 2783.80000 -3781.30661 2065.76841 -5847.07502 302.76451 DYNA PROP> 20.97453 -3762.13698 2122.50895 19.16963 1501.05473 DYNA INTERN> 644.32526 907.58274 0.00000 371.88932 323.72812 DYNA EXTERN> -1784.38227 -3743.87327 0.00000 -2566.34493 0.00000 DYNA PRESS> 0.00000 -1000.70315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1391900 UPDECI: Nonbond update at step 1391920 UPDECI: Nonbond update at step 1391940 UPDECI: Nonbond update at step 1391960 UPDECI: Nonbond update at step 1391980 DYNA> 1392000 2784.00000 -3781.16809 2045.53210 -5826.70019 299.79862 DYNA PROP> 21.20244 -3762.57276 2103.15823 18.59533 2047.94848 DYNA INTERN> 641.86223 975.13508 0.00000 367.49021 293.59321 DYNA EXTERN> -1821.00876 -3720.05392 0.00000 -2563.71824 0.00000 DYNA PRESS> 0.00000 -1365.29899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2784.00000 -3781.32168 2042.11135 -5823.43303 299.29727 AVER PROP> 20.96610 -3762.32078 2099.11700 19.00090 2096.42575 AVER INTERN> 654.04303 938.33618 0.00000 381.41142 302.30970 AVER EXTERN> -1812.43291 -3713.33352 0.00000 -2573.76693 0.00000 AVER PRESS> 0.00000 -1397.61717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2784.00000 1.32815 24.19388 24.81152 3.54592 FLUC PROP> 0.23550 0.72154 23.54737 1.21808 845.72826 FLUC INTERN> 18.14453 21.44963 0.00000 16.15877 12.59801 FLUC EXTERN> 21.59872 18.03939 0.00000 11.83524 0.00000 FLUC PRESS> 0.00000 563.81884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.72973355E-04 -5.72973355E-04 E AT STEP 0 : -3762.0340 -3762.0340 CORR. COEFFICIENT : -0.22923567 -0.22923567 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1392000 2784.00000 -3781.16809 2045.53210 -5826.70019 299.79862 DYNA PROP> 21.20244 -3762.89202 2103.15823 18.27608 2047.94848 DYNA INTERN> 641.86223 975.13508 0.00000 367.49021 293.59321 DYNA EXTERN> -1821.00876 -3720.05392 0.00000 -2563.71824 0.00000 DYNA PRESS> 0.00000 -1365.29899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392000 UPDECI: Nonbond update at step 1392020 UPDECI: Nonbond update at step 1392040 UPDECI: Nonbond update at step 1392060 UPDECI: Nonbond update at step 1392080 DYNA> 1392100 2784.20000 -3780.95726 2030.68491 -5811.64218 297.62258 DYNA PROP> 21.15094 -3762.76386 2088.56954 18.19340 3480.45351 DYNA INTERN> 624.88500 951.02728 0.00000 382.02850 326.93721 DYNA EXTERN> -1801.81055 -3711.51957 0.00000 -2583.19005 0.00000 DYNA PRESS> 0.00000 -2320.30234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392100 UPDECI: Nonbond update at step 1392120 UPDECI: Nonbond update at step 1392140 UPDECI: Nonbond update at step 1392160 UPDECI: Nonbond update at step 1392180 DYNA> 1392200 2784.40000 -3781.84665 2029.05610 -5810.90275 297.38386 DYNA PROP> 21.06327 -3762.23620 2085.82239 19.61045 1581.12081 DYNA INTERN> 660.73974 954.71707 0.00000 379.74551 299.60254 DYNA EXTERN> -1826.96008 -3694.31915 0.00000 -2584.42836 0.00000 DYNA PRESS> 0.00000 -1054.08054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1392200 2784.40000 -3781.84665 2029.05610 -5810.90275 297.38386 DYNA PROP> 21.06327 -3762.91633 2085.82239 18.93032 1581.12081 DYNA INTERN> 660.73974 954.71707 0.00000 379.74551 299.60254 DYNA EXTERN> -1826.96008 -3694.31915 0.00000 -2584.42836 0.00000 DYNA PRESS> 0.00000 -1054.08054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392200 UPDECI: Nonbond update at step 1392220 UPDECI: Nonbond update at step 1392240 UPDECI: Nonbond update at step 1392260 UPDECI: Nonbond update at step 1392280 DYNA> 1392300 2784.60000 -3778.98069 2038.82635 -5817.80704 298.81581 DYNA PROP> 21.27395 -3760.71328 2096.46475 18.26741 1227.81355 DYNA INTERN> 655.92184 912.64238 0.00000 378.08089 307.47014 DYNA EXTERN> -1812.89258 -3679.72560 0.00000 -2579.30410 0.00000 DYNA PRESS> 0.00000 -818.54237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392300 UPDECI: Nonbond update at step 1392320 UPDECI: Nonbond update at step 1392340 UPDECI: Nonbond update at step 1392360 UPDECI: Nonbond update at step 1392380 DYNA> 1392400 2784.80000 -3780.23100 2080.57040 -5860.80140 304.93393 DYNA PROP> 20.83642 -3759.45373 2136.41446 20.77727 1888.63490 DYNA INTERN> 625.20970 931.05665 0.00000 395.69821 297.47274 DYNA EXTERN> -1828.40289 -3724.20546 0.00000 -2557.63036 0.00000 DYNA PRESS> 0.00000 -1259.08993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1392400 2784.80000 -3780.23100 2080.57040 -5860.80140 304.93393 DYNA PROP> 20.83642 -3758.15218 2136.41446 22.07882 1888.63490 DYNA INTERN> 625.20970 931.05665 0.00000 395.69821 297.47274 DYNA EXTERN> -1828.40289 -3724.20546 0.00000 -2557.63036 0.00000 DYNA PRESS> 0.00000 -1259.08993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392400 UPDECI: Nonbond update at step 1392420 UPDECI: Nonbond update at step 1392440 UPDECI: Nonbond update at step 1392460 UPDECI: Nonbond update at step 1392480 DYNA> 1392500 2785.00000 -3779.82888 2069.86536 -5849.69424 303.36497 DYNA PROP> 20.85703 -3758.83330 2125.62992 20.99558 2699.85505 DYNA INTERN> 652.06447 928.41926 0.00000 403.08231 281.50467 DYNA EXTERN> -1871.77839 -3689.19372 0.00000 -2553.79283 0.00000 DYNA PRESS> 0.00000 -1799.90337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392500 UPDECI: Nonbond update at step 1392520 UPDECI: Nonbond update at step 1392540 UPDECI: Nonbond update at step 1392560 UPDECI: Nonbond update at step 1392580 DYNA> 1392600 2785.20000 -3780.33590 2072.35855 -5852.69444 303.73038 DYNA PROP> 20.79160 -3760.03837 2128.28361 20.29753 455.88646 DYNA INTERN> 642.56863 915.46451 0.00000 358.04257 313.52019 DYNA EXTERN> -1801.49342 -3716.03205 0.00000 -2564.76488 0.00000 DYNA PRESS> 0.00000 -303.92431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1392600 2785.20000 -3780.33590 2072.35855 -5852.69444 303.73038 DYNA PROP> 20.79160 -3767.75453 2128.28361 12.58137 455.88646 DYNA INTERN> 642.56863 915.46451 0.00000 358.04257 313.52019 DYNA EXTERN> -1801.49342 -3716.03205 0.00000 -2564.76488 0.00000 DYNA PRESS> 0.00000 -303.92431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392600 UPDECI: Nonbond update at step 1392620 UPDECI: Nonbond update at step 1392640 UPDECI: Nonbond update at step 1392660 UPDECI: Nonbond update at step 1392680 DYNA> 1392700 2785.40000 -3778.65894 1981.52629 -5760.18523 290.41776 DYNA PROP> 21.30798 -3761.24084 2040.48559 17.41809 919.36690 DYNA INTERN> 677.26475 941.71815 0.00000 372.13312 312.05313 DYNA EXTERN> -1806.98460 -3688.42699 0.00000 -2567.94279 0.00000 DYNA PRESS> 0.00000 -612.91127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392700 UPDECI: Nonbond update at step 1392720 UPDECI: Nonbond update at step 1392740 UPDECI: Nonbond update at step 1392760 UPDECI: Nonbond update at step 1392780 DYNA> 1392800 2785.60000 -3778.59373 2038.52568 -5817.11941 298.77175 DYNA PROP> 21.57570 -3761.55639 2098.05597 17.03733 1282.89841 DYNA INTERN> 690.46384 909.39120 0.00000 387.42995 299.35166 DYNA EXTERN> -1798.90785 -3744.68571 0.00000 -2560.16249 0.00000 DYNA PRESS> 0.00000 -855.26561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1392800 2785.60000 -3778.59373 2038.52568 -5817.11941 298.77175 DYNA PROP> 21.57570 -3754.12241 2098.05597 24.47132 1282.89841 DYNA INTERN> 690.46384 909.39120 0.00000 387.42995 299.35166 DYNA EXTERN> -1798.90785 -3744.68571 0.00000 -2560.16249 0.00000 DYNA PRESS> 0.00000 -855.26561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392800 UPDECI: Nonbond update at step 1392820 UPDECI: Nonbond update at step 1392840 UPDECI: Nonbond update at step 1392860 UPDECI: Nonbond update at step 1392880 DYNA> 1392900 2785.80000 -3778.11272 2021.13669 -5799.24941 296.22317 DYNA PROP> 21.61068 -3760.43384 2081.01890 17.67888 2513.01645 DYNA INTERN> 696.20117 934.72160 0.00000 391.17604 302.16233 DYNA EXTERN> -1861.00375 -3704.60319 0.00000 -2557.90361 0.00000 DYNA PRESS> 0.00000 -1675.34430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1392900 UPDECI: Nonbond update at step 1392920 UPDECI: Nonbond update at step 1392940 UPDECI: Nonbond update at step 1392960 UPDECI: Nonbond update at step 1392980 DYNA> 1393000 2786.00000 -3780.39478 2046.73261 -5827.12738 299.97457 DYNA PROP> 21.19352 -3760.50885 2104.19924 19.88592 1785.97398 DYNA INTERN> 675.39206 953.36168 0.00000 367.43073 291.53154 DYNA EXTERN> -1813.16794 -3738.67318 0.00000 -2563.00227 0.00000 DYNA PRESS> 0.00000 -1190.64932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2786.00000 -3779.96606 2044.84482 -5824.81088 299.69789 AVER PROP> 21.07701 -3760.81076 2102.31058 19.15530 2091.45450 AVER INTERN> 659.67246 932.69690 0.00000 381.94046 300.55892 AVER EXTERN> -1825.96088 -3706.13935 0.00000 -2567.57937 0.00000 AVER PRESS> 0.00000 -1394.30300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2786.00000 1.59154 24.29760 24.97810 3.56112 FLUC PROP> 0.22407 1.18779 23.63717 1.18209 793.93430 FLUC INTERN> 17.75041 19.04681 0.00000 14.84427 12.09737 FLUC EXTERN> 20.79546 22.44949 0.00000 11.82687 0.00000 FLUC PRESS> 0.00000 529.28953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08389152E-03 2.08389152E-03 E AT STEP 0 : -3761.8537 -3761.8537 CORR. COEFFICIENT : 0.50645972 0.50645972 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1393000 2786.00000 -3780.39478 2046.73261 -5827.12738 299.97457 DYNA PROP> 21.19352 -3761.42037 2104.19924 18.97441 1785.97398 DYNA INTERN> 675.39206 953.36168 0.00000 367.43073 291.53154 DYNA EXTERN> -1813.16794 -3738.67318 0.00000 -2563.00227 0.00000 DYNA PRESS> 0.00000 -1190.64932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393000 UPDECI: Nonbond update at step 1393020 UPDECI: Nonbond update at step 1393040 UPDECI: Nonbond update at step 1393060 UPDECI: Nonbond update at step 1393080 DYNA> 1393100 2786.20000 -3780.17240 2016.90336 -5797.07576 295.60272 DYNA PROP> 21.15077 -3761.03477 2075.09136 19.13762 2741.19467 DYNA INTERN> 652.91522 944.33733 0.00000 397.76929 302.58857 DYNA EXTERN> -1814.66462 -3712.74005 0.00000 -2567.28149 0.00000 DYNA PRESS> 0.00000 -1827.46311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393100 UPDECI: Nonbond update at step 1393120 UPDECI: Nonbond update at step 1393140 UPDECI: Nonbond update at step 1393160 UPDECI: Nonbond update at step 1393180 DYNA> 1393200 2786.40000 -3779.72910 2037.43002 -5817.15913 298.61116 DYNA PROP> 21.14712 -3761.81717 2097.24975 17.91194 3261.27306 DYNA INTERN> 665.58409 970.22334 0.00000 370.70752 284.00464 DYNA EXTERN> -1824.64321 -3703.80226 0.00000 -2579.23324 0.00000 DYNA PRESS> 0.00000 -2174.18204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1393200 2786.40000 -3779.72910 2037.43002 -5817.15913 298.61116 DYNA PROP> 21.14712 -3758.76858 2097.24975 20.96052 3261.27306 DYNA INTERN> 665.58409 970.22334 0.00000 370.70752 284.00464 DYNA EXTERN> -1824.64321 -3703.80226 0.00000 -2579.23324 0.00000 DYNA PRESS> 0.00000 -2174.18204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393200 UPDECI: Nonbond update at step 1393220 UPDECI: Nonbond update at step 1393240 UPDECI: Nonbond update at step 1393260 UPDECI: Nonbond update at step 1393280 DYNA> 1393300 2786.60000 -3780.81557 2113.06451 -5893.88008 309.69635 DYNA PROP> 20.76228 -3760.63123 2170.35381 20.18433 1524.52641 DYNA INTERN> 625.34439 926.53973 0.00000 400.72913 285.76961 DYNA EXTERN> -1869.76701 -3692.90004 0.00000 -2569.59590 0.00000 DYNA PRESS> 0.00000 -1016.35094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393300 UPDECI: Nonbond update at step 1393320 UPDECI: Nonbond update at step 1393340 UPDECI: Nonbond update at step 1393360 UPDECI: Nonbond update at step 1393380 DYNA> 1393400 2786.80000 -3778.10771 1996.25086 -5774.35857 292.57583 DYNA PROP> 21.36014 -3760.41685 2056.15691 17.69086 2495.79938 DYNA INTERN> 675.22923 970.51482 0.00000 380.75495 301.66476 DYNA EXTERN> -1842.64515 -3704.15046 0.00000 -2555.72674 0.00000 DYNA PRESS> 0.00000 -1663.86625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1393400 2786.80000 -3778.10771 1996.25086 -5774.35857 292.57583 DYNA PROP> 21.36014 -3760.80718 2056.15691 17.30053 2495.79938 DYNA INTERN> 675.22923 970.51482 0.00000 380.75495 301.66476 DYNA EXTERN> -1842.64515 -3704.15046 0.00000 -2555.72674 0.00000 DYNA PRESS> 0.00000 -1663.86625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393400 UPDECI: Nonbond update at step 1393420 UPDECI: Nonbond update at step 1393440 UPDECI: Nonbond update at step 1393460 UPDECI: Nonbond update at step 1393480 DYNA> 1393500 2787.00000 -3778.96808 2070.75212 -5849.72021 303.49494 DYNA PROP> 21.20836 -3759.52499 2128.96604 19.44310 2132.23631 DYNA INTERN> 650.90403 943.23255 0.00000 383.23507 291.67867 DYNA EXTERN> -1837.08610 -3737.45342 0.00000 -2544.23101 0.00000 DYNA PRESS> 0.00000 -1421.49087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393500 UPDECI: Nonbond update at step 1393520 UPDECI: Nonbond update at step 1393540 UPDECI: Nonbond update at step 1393560 UPDECI: Nonbond update at step 1393580 DYNA> 1393600 2787.20000 -3779.19315 2049.82841 -5829.02156 300.42830 DYNA PROP> 21.32925 -3759.08574 2107.79179 20.10741 706.88382 DYNA INTERN> 661.53380 915.04106 0.00000 376.05672 309.42534 DYNA EXTERN> -1848.23638 -3687.06047 0.00000 -2555.78164 0.00000 DYNA PRESS> 0.00000 -471.25588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1393600 2787.20000 -3779.19315 2049.82841 -5829.02156 300.42830 DYNA PROP> 21.32925 -3757.73642 2107.79179 21.45673 706.88382 DYNA INTERN> 661.53380 915.04106 0.00000 376.05672 309.42534 DYNA EXTERN> -1848.23638 -3687.06047 0.00000 -2555.78164 0.00000 DYNA PRESS> 0.00000 -471.25588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393600 UPDECI: Nonbond update at step 1393620 UPDECI: Nonbond update at step 1393640 UPDECI: Nonbond update at step 1393660 UPDECI: Nonbond update at step 1393680 DYNA> 1393700 2787.40000 -3777.73070 2041.82613 -5819.55684 299.25547 DYNA PROP> 21.56359 -3758.91746 2101.04582 18.81324 2395.18494 DYNA INTERN> 693.27401 916.90736 0.00000 371.42741 298.84292 DYNA EXTERN> -1847.04146 -3697.92699 0.00000 -2555.04008 0.00000 DYNA PRESS> 0.00000 -1596.78996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393700 UPDECI: Nonbond update at step 1393720 UPDECI: Nonbond update at step 1393740 UPDECI: Nonbond update at step 1393760 UPDECI: Nonbond update at step 1393780 DYNA> 1393800 2787.60000 -3777.01655 2053.52099 -5830.53754 300.96950 DYNA PROP> 21.41134 -3758.51828 2112.81072 18.49827 3770.95689 DYNA INTERN> 700.69772 898.78116 0.00000 392.99771 304.07447 DYNA EXTERN> -1867.43573 -3700.53115 0.00000 -2559.12171 0.00000 DYNA PRESS> 0.00000 -2513.97126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1393800 2787.60000 -3777.01655 2053.52099 -5830.53754 300.96950 DYNA PROP> 21.41134 -3758.89914 2112.81072 18.11741 3770.95689 DYNA INTERN> 700.69772 898.78116 0.00000 392.99771 304.07447 DYNA EXTERN> -1867.43573 -3700.53115 0.00000 -2559.12171 0.00000 DYNA PRESS> 0.00000 -2513.97126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393800 UPDECI: Nonbond update at step 1393820 UPDECI: Nonbond update at step 1393840 UPDECI: Nonbond update at step 1393860 UPDECI: Nonbond update at step 1393880 DYNA> 1393900 2787.80000 -3776.96010 2029.62275 -5806.58285 297.46691 DYNA PROP> 21.42751 -3758.28416 2089.07286 18.67594 1442.41672 DYNA INTERN> 664.90306 925.54737 0.00000 393.21790 304.35121 DYNA EXTERN> -1832.75984 -3701.24365 0.00000 -2560.59891 0.00000 DYNA PRESS> 0.00000 -961.61115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1393900 UPDECI: Nonbond update at step 1393920 UPDECI: Nonbond update at step 1393940 UPDECI: Nonbond update at step 1393960 UPDECI: Nonbond update at step 1393980 DYNA> 1394000 2788.00000 -3777.98190 2070.47012 -5848.45202 303.45361 DYNA PROP> 21.31122 -3758.03351 2128.84546 19.94839 1347.63822 DYNA INTERN> 695.45139 889.90000 0.00000 376.47736 307.22120 DYNA EXTERN> -1821.92266 -3731.23114 0.00000 -2564.34817 0.00000 DYNA PRESS> 0.00000 -898.42548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2788.00000 -3779.04798 2041.63632 -5820.68430 299.22765 AVER PROP> 21.24271 -3759.59094 2100.00747 19.45704 2126.78439 AVER INTERN> 669.66424 930.97748 0.00000 387.11243 298.01811 AVER EXTERN> -1837.82024 -3708.51638 0.00000 -2560.11994 0.00000 AVER PRESS> 0.00000 -1417.85626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2788.00000 1.50340 26.28179 26.65317 3.85193 FLUC PROP> 0.22412 1.19037 25.77494 1.09085 857.71486 FLUC INTERN> 17.38076 20.37343 0.00000 12.98508 11.60034 FLUC EXTERN> 19.17668 16.41521 0.00000 8.45933 0.00000 FLUC PRESS> 0.00000 571.80991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.92955428E-03 3.92955428E-03 E AT STEP 0 : -3761.5577 -3761.5577 CORR. COEFFICIENT : 0.95295144 0.95295144 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1394000 2788.00000 -3777.98190 2070.47012 -5848.45202 303.45361 DYNA PROP> 21.31122 -3755.41518 2128.84546 22.56672 1347.63822 DYNA INTERN> 695.45139 889.90000 0.00000 376.47736 307.22120 DYNA EXTERN> -1821.92266 -3731.23114 0.00000 -2564.34817 0.00000 DYNA PRESS> 0.00000 -898.42548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394000 UPDECI: Nonbond update at step 1394020 UPDECI: Nonbond update at step 1394040 UPDECI: Nonbond update at step 1394060 UPDECI: Nonbond update at step 1394080 DYNA> 1394100 2788.20000 -3778.30001 2071.72994 -5850.02996 303.63825 DYNA PROP> 21.12811 -3759.09371 2130.00215 19.20631 2335.45247 DYNA INTERN> 670.75570 913.29103 0.00000 362.42670 304.53032 DYNA EXTERN> -1839.54818 -3689.73243 0.00000 -2571.75311 0.00000 DYNA PRESS> 0.00000 -1556.96832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394100 UPDECI: Nonbond update at step 1394120 UPDECI: Nonbond update at step 1394140 UPDECI: Nonbond update at step 1394160 UPDECI: Nonbond update at step 1394180 DYNA> 1394200 2788.40000 -3779.25095 2066.93739 -5846.18834 302.93584 DYNA PROP> 21.07863 -3759.17022 2124.67547 20.08074 2284.78495 DYNA INTERN> 654.18382 933.56414 0.00000 382.63406 300.63889 DYNA EXTERN> -1781.42043 -3766.09063 0.00000 -2569.69820 0.00000 DYNA PRESS> 0.00000 -1523.18997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1394200 2788.40000 -3779.25095 2066.93739 -5846.18834 302.93584 DYNA PROP> 21.07863 -3768.27453 2124.67547 10.97642 2284.78495 DYNA INTERN> 654.18382 933.56414 0.00000 382.63406 300.63889 DYNA EXTERN> -1781.42043 -3766.09063 0.00000 -2569.69820 0.00000 DYNA PRESS> 0.00000 -1523.18997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394200 UPDECI: Nonbond update at step 1394220 UPDECI: Nonbond update at step 1394240 UPDECI: Nonbond update at step 1394260 UPDECI: Nonbond update at step 1394280 DYNA> 1394300 2788.60000 -3777.36977 2025.06545 -5802.43522 296.79898 DYNA PROP> 21.68950 -3760.45686 2085.91246 16.91291 2234.96232 DYNA INTERN> 684.47261 926.44994 0.00000 381.18186 303.92167 DYNA EXTERN> -1776.78251 -3734.72619 0.00000 -2586.95261 0.00000 DYNA PRESS> 0.00000 -1489.97488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394300 UPDECI: Nonbond update at step 1394320 UPDECI: Nonbond update at step 1394340 UPDECI: Nonbond update at step 1394360 UPDECI: Nonbond update at step 1394380 DYNA> 1394400 2788.80000 -3780.29133 2041.21127 -5821.50260 299.16535 DYNA PROP> 21.10566 -3760.16474 2099.40342 20.12659 2297.63219 DYNA INTERN> 643.33399 970.88952 0.00000 398.94541 284.44283 DYNA EXTERN> -1802.73647 -3724.80773 0.00000 -2591.57016 0.00000 DYNA PRESS> 0.00000 -1531.75479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1394400 2788.80000 -3780.29133 2041.21127 -5821.50260 299.16535 DYNA PROP> 21.10566 -3753.85657 2099.40342 26.43476 2297.63219 DYNA INTERN> 643.33399 970.88952 0.00000 398.94541 284.44283 DYNA EXTERN> -1802.73647 -3724.80773 0.00000 -2591.57016 0.00000 DYNA PRESS> 0.00000 -1531.75479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394400 UPDECI: Nonbond update at step 1394420 UPDECI: Nonbond update at step 1394440 UPDECI: Nonbond update at step 1394460 UPDECI: Nonbond update at step 1394480 DYNA> 1394500 2789.00000 -3779.62600 2057.49470 -5837.12070 301.55190 DYNA PROP> 21.38009 -3760.56387 2116.94804 19.06213 2591.07640 DYNA INTERN> 673.41920 945.65109 0.00000 378.03194 287.30771 DYNA EXTERN> -1817.35607 -3732.53469 0.00000 -2571.63988 0.00000 DYNA PRESS> 0.00000 -1727.38426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394500 UPDECI: Nonbond update at step 1394520 UPDECI: Nonbond update at step 1394540 UPDECI: Nonbond update at step 1394560 UPDECI: Nonbond update at step 1394580 DYNA> 1394600 2789.20000 -3779.73858 2071.09258 -5850.83117 303.54484 DYNA PROP> 21.17534 -3759.35407 2128.87737 20.38451 1422.51846 DYNA INTERN> 649.67391 904.28142 0.00000 388.85363 312.17255 DYNA EXTERN> -1822.54538 -3720.10560 0.00000 -2563.16170 0.00000 DYNA PRESS> 0.00000 -948.34564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1394600 2789.20000 -3779.73858 2071.09258 -5850.83117 303.54484 DYNA PROP> 21.17534 -3763.47563 2128.87737 16.26295 1422.51846 DYNA INTERN> 649.67391 904.28142 0.00000 388.85363 312.17255 DYNA EXTERN> -1822.54538 -3720.10560 0.00000 -2563.16170 0.00000 DYNA PRESS> 0.00000 -948.34564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394600 UPDECI: Nonbond update at step 1394620 UPDECI: Nonbond update at step 1394640 UPDECI: Nonbond update at step 1394660 UPDECI: Nonbond update at step 1394680 DYNA> 1394700 2789.40000 -3779.00414 2076.69075 -5855.69489 304.36532 DYNA PROP> 21.30281 -3759.18101 2135.94992 19.82313 2148.10951 DYNA INTERN> 668.06661 919.59930 0.00000 397.87861 304.28095 DYNA EXTERN> -1839.37565 -3740.84674 0.00000 -2565.29797 0.00000 DYNA PRESS> 0.00000 -1432.07301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394700 UPDECI: Nonbond update at step 1394720 UPDECI: Nonbond update at step 1394740 UPDECI: Nonbond update at step 1394760 UPDECI: Nonbond update at step 1394780 DYNA> 1394800 2789.60000 -3777.94547 2017.15282 -5795.09829 295.63928 DYNA PROP> 21.37312 -3758.82838 2076.68273 19.11709 1706.40650 DYNA INTERN> 681.33372 931.44737 0.00000 398.78595 306.78423 DYNA EXTERN> -1820.50044 -3722.96516 0.00000 -2569.98396 0.00000 DYNA PRESS> 0.00000 -1137.60434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1394800 2789.60000 -3777.94547 2017.15282 -5795.09829 295.63928 DYNA PROP> 21.37312 -3755.36669 2076.68273 22.57878 1706.40650 DYNA INTERN> 681.33372 931.44737 0.00000 398.78595 306.78423 DYNA EXTERN> -1820.50044 -3722.96516 0.00000 -2569.98396 0.00000 DYNA PRESS> 0.00000 -1137.60434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394800 UPDECI: Nonbond update at step 1394820 UPDECI: Nonbond update at step 1394840 UPDECI: Nonbond update at step 1394860 UPDECI: Nonbond update at step 1394880 DYNA> 1394900 2789.80000 -3777.51205 2070.60807 -5848.12012 303.47382 DYNA PROP> 21.47654 -3758.03039 2130.11210 19.48166 2971.15735 DYNA INTERN> 679.85846 925.64750 0.00000 368.87756 305.04520 DYNA EXTERN> -1844.52587 -3722.66631 0.00000 -2560.35665 0.00000 DYNA PRESS> 0.00000 -1980.77157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1394900 UPDECI: Nonbond update at step 1394920 UPDECI: Nonbond update at step 1394940 UPDECI: Nonbond update at step 1394960 UPDECI: Nonbond update at step 1394980 DYNA> 1395000 2790.00000 -3775.95561 2044.71009 -5820.66570 299.67815 DYNA PROP> 21.63804 -3757.83988 2104.90723 18.11573 2858.60147 DYNA INTERN> 692.36360 927.11823 0.00000 387.40452 291.26309 DYNA EXTERN> -1827.38370 -3736.15717 0.00000 -2555.27428 0.00000 DYNA PRESS> 0.00000 -1905.73431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2790.00000 -3778.79799 2044.89711 -5823.69510 299.70556 AVER PROP> 21.27910 -3759.22746 2103.61559 19.57053 2123.22339 AVER INTERN> 667.30430 938.85005 0.00000 382.14672 302.01855 AVER EXTERN> -1820.31797 -3721.93245 0.00000 -2571.76430 0.00000 AVER PRESS> 0.00000 -1415.48226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2790.00000 1.26705 25.56864 26.20285 3.74741 FLUC PROP> 0.22069 0.74930 24.98174 1.14409 605.67339 FLUC INTERN> 17.72486 21.34811 0.00000 12.36634 11.97121 FLUC EXTERN> 22.84223 19.78195 0.00000 10.19650 0.00000 FLUC PRESS> 0.00000 403.78226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.06524807E-03 1.06524807E-03 E AT STEP 0 : -3759.7606 -3759.7606 CORR. COEFFICIENT : 0.41039908 0.41039908 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1395000 2790.00000 -3775.95561 2044.71009 -5820.66570 299.67815 DYNA PROP> 21.63804 -3755.82770 2104.90723 20.12792 2858.60147 DYNA INTERN> 692.36360 927.11823 0.00000 387.40452 291.26309 DYNA EXTERN> -1827.38370 -3736.15717 0.00000 -2555.27428 0.00000 DYNA PRESS> 0.00000 -1905.73431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395000 UPDECI: Nonbond update at step 1395020 UPDECI: Nonbond update at step 1395040 UPDECI: Nonbond update at step 1395060 UPDECI: Nonbond update at step 1395080 DYNA> 1395100 2790.20000 -3776.42109 2045.05413 -5821.47522 299.72857 DYNA PROP> 21.25574 -3756.48185 2104.03137 19.93923 2606.83402 DYNA INTERN> 656.13413 957.18081 0.00000 402.59846 315.15297 DYNA EXTERN> -1861.50989 -3738.40220 0.00000 -2552.62950 0.00000 DYNA PRESS> 0.00000 -1737.88935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395100 UPDECI: Nonbond update at step 1395120 UPDECI: Nonbond update at step 1395140 UPDECI: Nonbond update at step 1395160 UPDECI: Nonbond update at step 1395180 DYNA> 1395200 2790.40000 -3776.23742 2037.92544 -5814.16287 298.68377 DYNA PROP> 21.07274 -3755.68241 2095.77872 20.55501 1831.24839 DYNA INTERN> 664.33558 923.82399 0.00000 392.69490 315.27513 DYNA EXTERN> -1828.63024 -3743.61335 0.00000 -2538.04888 0.00000 DYNA PRESS> 0.00000 -1220.83226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1395200 2790.40000 -3776.23742 2037.92544 -5814.16287 298.68377 DYNA PROP> 21.07274 -3754.26128 2095.77872 21.97614 1831.24839 DYNA INTERN> 664.33558 923.82399 0.00000 392.69490 315.27513 DYNA EXTERN> -1828.63024 -3743.61335 0.00000 -2538.04888 0.00000 DYNA PRESS> 0.00000 -1220.83226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395200 UPDECI: Nonbond update at step 1395220 UPDECI: Nonbond update at step 1395240 UPDECI: Nonbond update at step 1395260 UPDECI: Nonbond update at step 1395280 DYNA> 1395300 2790.60000 -3775.36594 2048.88133 -5824.24727 300.28950 DYNA PROP> 21.28288 -3756.09523 2107.71810 19.27071 1120.69040 DYNA INTERN> 640.73232 923.27101 0.00000 374.45129 317.12356 DYNA EXTERN> -1823.61624 -3704.21233 0.00000 -2551.99688 0.00000 DYNA PRESS> 0.00000 -747.12693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395300 UPDECI: Nonbond update at step 1395320 UPDECI: Nonbond update at step 1395340 UPDECI: Nonbond update at step 1395360 UPDECI: Nonbond update at step 1395380 DYNA> 1395400 2790.80000 -3776.64619 2052.34145 -5828.98764 300.79662 DYNA PROP> 21.31017 -3757.65338 2111.23731 18.99281 1666.65482 DYNA INTERN> 659.49337 930.96352 0.00000 380.73288 293.21505 DYNA EXTERN> -1842.52043 -3685.31692 0.00000 -2565.55511 0.00000 DYNA PRESS> 0.00000 -1111.10321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1395400 2790.80000 -3776.64619 2052.34145 -5828.98764 300.79662 DYNA PROP> 21.31017 -3767.82569 2111.23731 8.82050 1666.65482 DYNA INTERN> 659.49337 930.96352 0.00000 380.73288 293.21505 DYNA EXTERN> -1842.52043 -3685.31692 0.00000 -2565.55511 0.00000 DYNA PRESS> 0.00000 -1111.10321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395400 UPDECI: Nonbond update at step 1395420 UPDECI: Nonbond update at step 1395440 UPDECI: Nonbond update at step 1395460 UPDECI: Nonbond update at step 1395480 DYNA> 1395500 2791.00000 -3776.00048 2046.45793 -5822.45841 299.93432 DYNA PROP> 21.30163 -3756.99728 2105.38863 19.00320 3154.21059 DYNA INTERN> 656.75740 937.16667 0.00000 387.12223 306.71427 DYNA EXTERN> -1826.79113 -3716.46386 0.00000 -2566.96398 0.00000 DYNA PRESS> 0.00000 -2102.80706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395500 UPDECI: Nonbond update at step 1395520 UPDECI: Nonbond update at step 1395540 UPDECI: Nonbond update at step 1395560 UPDECI: Nonbond update at step 1395580 DYNA> 1395600 2791.20000 -3778.19764 2049.64272 -5827.84036 300.40109 DYNA PROP> 21.11671 -3757.39574 2106.42801 20.80190 1240.94325 DYNA INTERN> 642.56197 950.02507 0.00000 374.55086 306.29244 DYNA EXTERN> -1810.22323 -3723.35233 0.00000 -2567.69514 0.00000 DYNA PRESS> 0.00000 -827.29550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1395600 2791.20000 -3778.19764 2049.64272 -5827.84036 300.40109 DYNA PROP> 21.11671 -3758.81052 2106.42801 19.38712 1240.94325 DYNA INTERN> 642.56197 950.02507 0.00000 374.55086 306.29244 DYNA EXTERN> -1810.22323 -3723.35233 0.00000 -2567.69514 0.00000 DYNA PRESS> 0.00000 -827.29550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395600 UPDECI: Nonbond update at step 1395620 UPDECI: Nonbond update at step 1395640 UPDECI: Nonbond update at step 1395660 UPDECI: Nonbond update at step 1395680 DYNA> 1395700 2791.40000 -3777.04702 2048.97236 -5826.01938 300.30284 DYNA PROP> 21.12084 -3756.98536 2106.53379 20.06167 2502.95409 DYNA INTERN> 675.95426 953.28975 0.00000 367.19968 311.64990 DYNA EXTERN> -1862.64956 -3699.11211 0.00000 -2572.35130 0.00000 DYNA PRESS> 0.00000 -1668.63606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395700 UPDECI: Nonbond update at step 1395720 UPDECI: Nonbond update at step 1395740 UPDECI: Nonbond update at step 1395760 UPDECI: Nonbond update at step 1395780 DYNA> 1395800 2791.60000 -3777.65689 2042.66846 -5820.32535 299.37892 DYNA PROP> 21.03499 -3756.52030 2099.72413 21.13658 3102.56526 DYNA INTERN> 651.05419 920.96790 0.00000 385.58520 290.90786 DYNA EXTERN> -1831.45019 -3677.13400 0.00000 -2560.25631 0.00000 DYNA PRESS> 0.00000 -2068.37684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1395800 2791.60000 -3777.65689 2042.66846 -5820.32535 299.37892 DYNA PROP> 21.03499 -3763.96170 2099.72413 13.69519 3102.56526 DYNA INTERN> 651.05419 920.96790 0.00000 385.58520 290.90786 DYNA EXTERN> -1831.45019 -3677.13400 0.00000 -2560.25631 0.00000 DYNA PRESS> 0.00000 -2068.37684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395800 UPDECI: Nonbond update at step 1395820 UPDECI: Nonbond update at step 1395840 UPDECI: Nonbond update at step 1395860 UPDECI: Nonbond update at step 1395880 DYNA> 1395900 2791.80000 -3776.01143 2028.49528 -5804.50671 297.30166 DYNA PROP> 21.37789 -3757.16280 2088.10483 18.84863 1705.85521 DYNA INTERN> 676.52359 941.73057 0.00000 388.69744 285.18830 DYNA EXTERN> -1822.11685 -3710.67125 0.00000 -2563.85852 0.00000 DYNA PRESS> 0.00000 -1137.23681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1395900 UPDECI: Nonbond update at step 1395920 UPDECI: Nonbond update at step 1395940 UPDECI: Nonbond update at step 1395960 UPDECI: Nonbond update at step 1395980 DYNA> 1396000 2792.00000 -3775.30285 2064.89086 -5840.19371 302.63590 DYNA PROP> 21.48979 -3757.30880 2124.72903 17.99405 1779.80703 DYNA INTERN> 670.20105 978.52146 0.00000 361.98184 297.51227 DYNA EXTERN> -1882.23934 -3703.88306 0.00000 -2562.28792 0.00000 DYNA PRESS> 0.00000 -1186.53802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2792.00000 -3776.29250 2041.97236 -5818.26486 299.27690 AVER PROP> 21.21799 -3756.77427 2100.53089 19.51823 2092.14182 AVER INTERN> 663.57432 944.84258 0.00000 375.96409 300.40958 AVER EXTERN> -1833.82856 -3709.80266 0.00000 -2559.42421 0.00000 AVER PRESS> 0.00000 -1394.76121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2792.00000 1.25319 23.88417 24.61604 3.50053 FLUC PROP> 0.22853 0.61399 23.16825 1.21999 697.88476 FLUC INTERN> 17.56905 21.96206 0.00000 16.49617 12.27000 FLUC EXTERN> 18.11956 19.31678 0.00000 9.58908 0.00000 FLUC PRESS> 0.00000 465.25650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.12255393E-04 -6.12255393E-04 E AT STEP 0 : -3756.4678 -3756.4678 CORR. COEFFICIENT : -0.28785968 -0.28785968 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1396000 2792.00000 -3775.30285 2064.89086 -5840.19371 302.63590 DYNA PROP> 21.48979 -3758.84584 2124.72903 16.45701 1779.80703 DYNA INTERN> 670.20105 978.52146 0.00000 361.98184 297.51227 DYNA EXTERN> -1882.23934 -3703.88306 0.00000 -2562.28792 0.00000 DYNA PRESS> 0.00000 -1186.53802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396000 UPDECI: Nonbond update at step 1396020 UPDECI: Nonbond update at step 1396040 UPDECI: Nonbond update at step 1396060 UPDECI: Nonbond update at step 1396080 DYNA> 1396100 2792.20000 -3774.95758 2034.98098 -5809.93856 298.25222 DYNA PROP> 21.33521 -3756.21816 2094.66682 18.73943 1789.01531 DYNA INTERN> 655.30312 974.61617 0.00000 374.80714 285.81251 DYNA EXTERN> -1840.00876 -3717.57230 0.00000 -2542.89644 0.00000 DYNA PRESS> 0.00000 -1192.67688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396100 UPDECI: Nonbond update at step 1396120 UPDECI: Nonbond update at step 1396140 UPDECI: Nonbond update at step 1396160 UPDECI: Nonbond update at step 1396180 DYNA> 1396200 2792.40000 -3775.24811 2085.52838 -5860.77649 305.66059 DYNA PROP> 21.16310 -3755.96925 2144.24581 19.27886 1975.85233 DYNA INTERN> 652.43256 943.18676 0.00000 372.12132 275.72303 DYNA EXTERN> -1850.97930 -3715.41735 0.00000 -2537.84351 0.00000 DYNA PRESS> 0.00000 -1317.23489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1396200 2792.40000 -3775.24811 2085.52838 -5860.77649 305.66059 DYNA PROP> 21.16310 -3758.86542 2144.24581 16.38269 1975.85233 DYNA INTERN> 652.43256 943.18676 0.00000 372.12132 275.72303 DYNA EXTERN> -1850.97930 -3715.41735 0.00000 -2537.84351 0.00000 DYNA PRESS> 0.00000 -1317.23489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396200 UPDECI: Nonbond update at step 1396220 UPDECI: Nonbond update at step 1396240 UPDECI: Nonbond update at step 1396260 UPDECI: Nonbond update at step 1396280 DYNA> 1396300 2792.60000 -3773.89780 2019.83850 -5793.73631 296.03290 DYNA PROP> 21.27296 -3755.12034 2078.82220 18.77746 631.28779 DYNA INTERN> 642.77334 968.71938 0.00000 366.66840 298.07859 DYNA EXTERN> -1860.13752 -3669.30901 0.00000 -2540.52948 0.00000 DYNA PRESS> 0.00000 -420.85853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396300 UPDECI: Nonbond update at step 1396320 UPDECI: Nonbond update at step 1396340 UPDECI: Nonbond update at step 1396360 UPDECI: Nonbond update at step 1396380 DYNA> 1396400 2792.80000 -3774.72884 2027.04834 -5801.77718 297.08960 DYNA PROP> 21.32704 -3755.37873 2085.68458 19.35010 2133.34765 DYNA INTERN> 675.46351 963.53427 0.00000 372.77602 287.76174 DYNA EXTERN> -1850.96189 -3701.57056 0.00000 -2548.78027 0.00000 DYNA PRESS> 0.00000 -1422.23177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1396400 2792.80000 -3774.72884 2027.04834 -5801.77718 297.08960 DYNA PROP> 21.32704 -3755.47065 2085.68458 19.25819 2133.34765 DYNA INTERN> 675.46351 963.53427 0.00000 372.77602 287.76174 DYNA EXTERN> -1850.96189 -3701.57056 0.00000 -2548.78027 0.00000 DYNA PRESS> 0.00000 -1422.23177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396400 UPDECI: Nonbond update at step 1396420 UPDECI: Nonbond update at step 1396440 UPDECI: Nonbond update at step 1396460 UPDECI: Nonbond update at step 1396480 DYNA> 1396500 2793.00000 -3774.04006 2004.38755 -5778.42761 293.76837 DYNA PROP> 21.40706 -3755.69816 2064.24156 18.34191 1263.01806 DYNA INTERN> 677.81794 944.93813 0.00000 374.02722 306.23424 DYNA EXTERN> -1841.89759 -3682.92578 0.00000 -2556.62178 0.00000 DYNA PRESS> 0.00000 -842.01204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396500 UPDECI: Nonbond update at step 1396520 UPDECI: Nonbond update at step 1396540 UPDECI: Nonbond update at step 1396560 UPDECI: Nonbond update at step 1396580 DYNA> 1396600 2793.20000 -3775.56970 2050.82034 -5826.39004 300.57368 DYNA PROP> 21.34786 -3755.99985 2110.28315 19.56985 1733.49220 DYNA INTERN> 648.18965 970.89337 0.00000 380.51368 291.61551 DYNA EXTERN> -1812.74469 -3737.57488 0.00000 -2567.28268 0.00000 DYNA PRESS> 0.00000 -1155.66147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1396600 2793.20000 -3775.56970 2050.82034 -5826.39004 300.57368 DYNA PROP> 21.34786 -3750.97035 2110.28315 24.59935 1733.49220 DYNA INTERN> 648.18965 970.89337 0.00000 380.51368 291.61551 DYNA EXTERN> -1812.74469 -3737.57488 0.00000 -2567.28268 0.00000 DYNA PRESS> 0.00000 -1155.66147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396600 UPDECI: Nonbond update at step 1396620 UPDECI: Nonbond update at step 1396640 UPDECI: Nonbond update at step 1396660 UPDECI: Nonbond update at step 1396680 DYNA> 1396700 2793.40000 -3775.01663 2018.48541 -5793.50204 295.83459 DYNA PROP> 21.63953 -3756.61010 2078.58140 18.40653 4643.74301 DYNA INTERN> 708.88349 959.35959 0.00000 373.99134 304.07936 DYNA EXTERN> -1852.84408 -3711.43563 0.00000 -2575.53611 0.00000 DYNA PRESS> 0.00000 -3095.82867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396700 UPDECI: Nonbond update at step 1396720 UPDECI: Nonbond update at step 1396740 UPDECI: Nonbond update at step 1396760 UPDECI: Nonbond update at step 1396780 DYNA> 1396800 2793.60000 -3773.41019 2033.16490 -5806.57509 297.98605 DYNA PROP> 21.49745 -3755.64193 2093.45426 17.76826 2262.67980 DYNA INTERN> 683.22880 959.84313 0.00000 366.85418 291.72322 DYNA EXTERN> -1833.72529 -3722.43554 0.00000 -2552.06359 0.00000 DYNA PRESS> 0.00000 -1508.45320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1396800 2793.60000 -3773.41019 2033.16490 -5806.57509 297.98605 DYNA PROP> 21.49745 -3753.07034 2093.45426 20.33986 2262.67980 DYNA INTERN> 683.22880 959.84313 0.00000 366.85418 291.72322 DYNA EXTERN> -1833.72529 -3722.43554 0.00000 -2552.06359 0.00000 DYNA PRESS> 0.00000 -1508.45320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396800 UPDECI: Nonbond update at step 1396820 UPDECI: Nonbond update at step 1396840 UPDECI: Nonbond update at step 1396860 UPDECI: Nonbond update at step 1396880 DYNA> 1396900 2793.80000 -3774.47541 2043.83434 -5818.30975 299.54980 DYNA PROP> 21.15431 -3755.32062 2102.94097 19.15479 2248.83368 DYNA INTERN> 648.36834 976.81227 0.00000 395.91180 310.72145 DYNA EXTERN> -1867.95639 -3747.40441 0.00000 -2534.76282 0.00000 DYNA PRESS> 0.00000 -1499.22245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1396900 UPDECI: Nonbond update at step 1396920 UPDECI: Nonbond update at step 1396940 UPDECI: Nonbond update at step 1396960 UPDECI: Nonbond update at step 1396980 DYNA> 1397000 2794.00000 -3774.86175 2042.07376 -5816.93552 299.29176 DYNA PROP> 21.40155 -3755.94083 2101.66562 18.92092 1715.80127 DYNA INTERN> 669.26745 946.78511 0.00000 384.83659 314.93011 DYNA EXTERN> -1850.54091 -3721.79748 0.00000 -2560.41639 0.00000 DYNA PRESS> 0.00000 -1143.86751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2794.00000 -3775.32011 2049.82651 -5825.14663 300.42803 AVER PROP> 21.27291 -3755.74722 2108.53971 19.57290 2046.08614 AVER INTERN> 667.20841 946.20563 0.00000 375.14451 295.32495 AVER EXTERN> -1842.22112 -3715.87320 0.00000 -2550.93580 0.00000 AVER PRESS> 0.00000 -1364.05743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2794.00000 1.28520 26.26990 26.94226 3.85019 FLUC PROP> 0.23242 0.56093 25.60601 1.24795 748.21184 FLUC INTERN> 17.97303 19.76054 0.00000 13.83305 11.20063 FLUC EXTERN> 21.40186 21.85639 0.00000 11.72964 0.00000 FLUC PRESS> 0.00000 498.80789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.72668058E-04 4.72668058E-04 E AT STEP 0 : -3755.9838 -3755.9838 CORR. COEFFICIENT : 0.24325169 0.24325169 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1397000 2794.00000 -3774.86175 2042.07376 -5816.93552 299.29176 DYNA PROP> 21.40155 -3752.79751 2101.66562 22.06425 1715.80127 DYNA INTERN> 669.26745 946.78511 0.00000 384.83659 314.93011 DYNA EXTERN> -1850.54091 -3721.79748 0.00000 -2560.41639 0.00000 DYNA PRESS> 0.00000 -1143.86751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397000 UPDECI: Nonbond update at step 1397020 UPDECI: Nonbond update at step 1397040 UPDECI: Nonbond update at step 1397060 UPDECI: Nonbond update at step 1397080 DYNA> 1397100 2794.20000 -3774.97273 2025.00223 -5799.97497 296.78971 DYNA PROP> 21.31541 -3756.47939 2084.98344 18.49335 2454.20376 DYNA INTERN> 660.44392 960.41502 0.00000 372.65184 326.56684 DYNA EXTERN> -1807.38988 -3746.54139 0.00000 -2566.12132 0.00000 DYNA PRESS> 0.00000 -1636.13584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397100 UPDECI: Nonbond update at step 1397120 UPDECI: Nonbond update at step 1397140 UPDECI: Nonbond update at step 1397160 UPDECI: Nonbond update at step 1397180 DYNA> 1397200 2794.40000 -3775.44400 2024.10791 -5799.55191 296.65864 DYNA PROP> 21.47883 -3755.66910 2084.13133 19.77491 1755.27939 DYNA INTERN> 676.96141 972.28264 0.00000 374.05917 279.43448 DYNA EXTERN> -1837.23014 -3697.72491 0.00000 -2567.33456 0.00000 DYNA PRESS> 0.00000 -1170.18626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1397200 2794.40000 -3775.44400 2024.10791 -5799.55191 296.65864 DYNA PROP> 21.47883 -3753.53141 2084.13133 21.91260 1755.27939 DYNA INTERN> 676.96141 972.28264 0.00000 374.05917 279.43448 DYNA EXTERN> -1837.23014 -3697.72491 0.00000 -2567.33456 0.00000 DYNA PRESS> 0.00000 -1170.18626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397200 UPDECI: Nonbond update at step 1397220 UPDECI: Nonbond update at step 1397240 UPDECI: Nonbond update at step 1397260 UPDECI: Nonbond update at step 1397280 DYNA> 1397300 2794.60000 -3775.97696 2032.07919 -5808.05614 297.82693 DYNA PROP> 21.51325 -3755.53487 2091.84183 20.44208 3156.21891 DYNA INTERN> 682.74771 911.99790 0.00000 383.57796 322.17850 DYNA EXTERN> -1845.38906 -3683.96551 0.00000 -2579.20364 0.00000 DYNA PRESS> 0.00000 -2104.14594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397300 UPDECI: Nonbond update at step 1397320 UPDECI: Nonbond update at step 1397340 UPDECI: Nonbond update at step 1397360 UPDECI: Nonbond update at step 1397380 DYNA> 1397400 2794.80000 -3775.82475 2057.51733 -5833.34208 301.55521 DYNA PROP> 21.48847 -3755.71301 2117.22632 20.11174 2395.45425 DYNA INTERN> 646.39559 956.90029 0.00000 362.31014 322.10657 DYNA EXTERN> -1808.97338 -3733.55315 0.00000 -2578.52814 0.00000 DYNA PRESS> 0.00000 -1596.96950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1397400 2794.80000 -3775.82475 2057.51733 -5833.34208 301.55521 DYNA PROP> 21.48847 -3757.90127 2117.22632 17.92348 2395.45425 DYNA INTERN> 646.39559 956.90029 0.00000 362.31014 322.10657 DYNA EXTERN> -1808.97338 -3733.55315 0.00000 -2578.52814 0.00000 DYNA PRESS> 0.00000 -1596.96950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397400 UPDECI: Nonbond update at step 1397420 UPDECI: Nonbond update at step 1397440 UPDECI: Nonbond update at step 1397460 UPDECI: Nonbond update at step 1397480 DYNA> 1397500 2795.00000 -3777.63123 2087.17863 -5864.80986 305.90245 DYNA PROP> 20.91756 -3755.77563 2144.76836 21.85560 2139.11010 DYNA INTERN> 652.09122 963.19732 0.00000 376.00912 272.67664 DYNA EXTERN> -1816.85333 -3721.87884 0.00000 -2590.05199 0.00000 DYNA PRESS> 0.00000 -1426.07340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397500 UPDECI: Nonbond update at step 1397520 UPDECI: Nonbond update at step 1397540 UPDECI: Nonbond update at step 1397560 UPDECI: Nonbond update at step 1397580 DYNA> 1397600 2795.20000 -3774.96244 2036.41762 -5811.38006 298.46278 DYNA PROP> 21.65804 -3756.16726 2096.44698 18.79518 2429.36866 DYNA INTERN> 687.54477 960.87876 0.00000 347.62830 306.15010 DYNA EXTERN> -1791.83056 -3752.98618 0.00000 -2568.76524 0.00000 DYNA PRESS> 0.00000 -1619.57910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1397600 2795.20000 -3774.96244 2036.41762 -5811.38006 298.46278 DYNA PROP> 21.65804 -3758.23491 2096.44698 16.72753 2429.36866 DYNA INTERN> 687.54477 960.87876 0.00000 347.62830 306.15010 DYNA EXTERN> -1791.83056 -3752.98618 0.00000 -2568.76524 0.00000 DYNA PRESS> 0.00000 -1619.57910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397600 UPDECI: Nonbond update at step 1397620 UPDECI: Nonbond update at step 1397640 UPDECI: Nonbond update at step 1397660 UPDECI: Nonbond update at step 1397680 DYNA> 1397700 2795.40000 -3775.35030 2042.46984 -5817.82013 299.34981 DYNA PROP> 21.15067 -3755.05290 2100.61777 20.29740 2649.01985 DYNA INTERN> 655.27846 972.25637 0.00000 405.60364 310.99634 DYNA EXTERN> -1852.10267 -3742.72476 0.00000 -2567.12752 0.00000 DYNA PRESS> 0.00000 -1766.01323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397700 UPDECI: Nonbond update at step 1397720 UPDECI: Nonbond update at step 1397740 UPDECI: Nonbond update at step 1397760 UPDECI: Nonbond update at step 1397780 DYNA> 1397800 2795.60000 -3776.25474 2048.24243 -5824.49717 300.19586 DYNA PROP> 21.29697 -3755.99979 2106.52033 20.25495 1441.89819 DYNA INTERN> 646.98199 969.34762 0.00000 390.99087 305.90941 DYNA EXTERN> -1831.36174 -3744.16566 0.00000 -2562.19965 0.00000 DYNA PRESS> 0.00000 -961.26546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1397800 2795.60000 -3776.25474 2048.24243 -5824.49717 300.19586 DYNA PROP> 21.29697 -3757.44758 2106.52033 18.80716 1441.89819 DYNA INTERN> 646.98199 969.34762 0.00000 390.99087 305.90941 DYNA EXTERN> -1831.36174 -3744.16566 0.00000 -2562.19965 0.00000 DYNA PRESS> 0.00000 -961.26546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397800 UPDECI: Nonbond update at step 1397820 UPDECI: Nonbond update at step 1397840 UPDECI: Nonbond update at step 1397860 UPDECI: Nonbond update at step 1397880 DYNA> 1397900 2795.80000 -3775.09619 2077.81585 -5852.91204 304.53022 DYNA PROP> 21.27185 -3756.03782 2136.26024 19.05837 3041.60134 DYNA INTERN> 702.53831 918.80231 0.00000 372.11488 290.12300 DYNA EXTERN> -1841.70453 -3728.40152 0.00000 -2566.38450 0.00000 DYNA PRESS> 0.00000 -2027.73423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1397900 UPDECI: Nonbond update at step 1397920 UPDECI: Nonbond update at step 1397940 UPDECI: Nonbond update at step 1397960 UPDECI: Nonbond update at step 1397980 DYNA> 1398000 2796.00000 -3775.99657 2069.26468 -5845.26125 303.27693 DYNA PROP> 20.96612 -3755.35393 2125.95224 20.64264 2961.41321 DYNA INTERN> 670.17751 933.90494 0.00000 371.07593 311.12117 DYNA EXTERN> -1852.17174 -3708.83772 0.00000 -2570.53135 0.00000 DYNA PRESS> 0.00000 -1974.27547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2796.00000 -3775.45323 2045.31046 -5820.76368 299.76614 AVER PROP> 21.32683 -3755.74551 2104.43734 19.70772 2204.62564 AVER INTERN> 670.09737 940.66896 0.00000 382.94158 302.97629 AVER EXTERN> -1823.72947 -3722.89734 0.00000 -2570.82107 0.00000 AVER PRESS> 0.00000 -1469.75042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2796.00000 1.16783 22.95917 23.70811 3.36496 FLUC PROP> 0.23340 0.36706 22.17704 1.21159 704.15007 FLUC INTERN> 18.41387 20.54062 0.00000 14.92210 13.47110 FLUC EXTERN> 18.93288 20.09185 0.00000 9.01985 0.00000 FLUC PRESS> 0.00000 469.43338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.59751234E-04 5.59751234E-04 E AT STEP 0 : -3756.0257 -3756.0257 CORR. COEFFICIENT : 0.44021876 0.44021876 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1398000 2796.00000 -3775.99657 2069.26468 -5845.26125 303.27693 DYNA PROP> 20.96612 -3762.66821 2125.95224 13.32837 2961.41321 DYNA INTERN> 670.17751 933.90494 0.00000 371.07593 311.12117 DYNA EXTERN> -1852.17174 -3708.83772 0.00000 -2570.53135 0.00000 DYNA PRESS> 0.00000 -1974.27547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398000 UPDECI: Nonbond update at step 1398020 UPDECI: Nonbond update at step 1398040 UPDECI: Nonbond update at step 1398060 UPDECI: Nonbond update at step 1398080 DYNA> 1398100 2796.20000 -3773.44315 2052.03906 -5825.48221 300.75230 DYNA PROP> 21.70128 -3755.02015 2111.10716 18.42300 2249.42610 DYNA INTERN> 682.63528 946.25397 0.00000 377.94184 297.12755 DYNA EXTERN> -1833.00075 -3741.46906 0.00000 -2554.97102 0.00000 DYNA PRESS> 0.00000 -1499.61740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398100 UPDECI: Nonbond update at step 1398120 UPDECI: Nonbond update at step 1398140 UPDECI: Nonbond update at step 1398160 UPDECI: Nonbond update at step 1398180 DYNA> 1398200 2796.40000 -3773.22368 2045.52540 -5818.74908 299.79764 DYNA PROP> 21.09749 -3754.14644 2103.53859 19.07724 1523.48170 DYNA INTERN> 649.86246 949.31091 0.00000 370.17238 317.43868 DYNA EXTERN> -1840.91528 -3704.67504 0.00000 -2559.94320 0.00000 DYNA PRESS> 0.00000 -1015.65447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1398200 2796.40000 -3773.22368 2045.52540 -5818.74908 299.79764 DYNA PROP> 21.09749 -3746.04007 2103.53859 27.18361 1523.48170 DYNA INTERN> 649.86246 949.31091 0.00000 370.17238 317.43868 DYNA EXTERN> -1840.91528 -3704.67504 0.00000 -2559.94320 0.00000 DYNA PRESS> 0.00000 -1015.65447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398200 UPDECI: Nonbond update at step 1398220 UPDECI: Nonbond update at step 1398240 UPDECI: Nonbond update at step 1398260 UPDECI: Nonbond update at step 1398280 DYNA> 1398300 2796.60000 -3773.74921 2044.94999 -5818.69920 299.71331 DYNA PROP> 21.04173 -3753.27945 2102.13511 20.46976 716.44149 DYNA INTERN> 650.55618 952.32347 0.00000 401.84806 292.52761 DYNA EXTERN> -1827.34597 -3747.49162 0.00000 -2541.11692 0.00000 DYNA PRESS> 0.00000 -477.62766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398300 UPDECI: Nonbond update at step 1398320 UPDECI: Nonbond update at step 1398340 UPDECI: Nonbond update at step 1398360 UPDECI: Nonbond update at step 1398380 DYNA> 1398400 2796.80000 -3772.04539 2040.65376 -5812.69915 299.08364 DYNA PROP> 21.26967 -3753.53173 2099.44441 18.51366 1412.74111 DYNA INTERN> 661.67750 970.93212 0.00000 378.13584 300.02229 DYNA EXTERN> -1875.17105 -3700.36006 0.00000 -2547.93579 0.00000 DYNA PRESS> 0.00000 -941.82741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1398400 2796.80000 -3772.04539 2040.65376 -5812.69915 299.08364 DYNA PROP> 21.26967 -3748.88075 2099.44441 23.16464 1412.74111 DYNA INTERN> 661.67750 970.93212 0.00000 378.13584 300.02229 DYNA EXTERN> -1875.17105 -3700.36006 0.00000 -2547.93579 0.00000 DYNA PRESS> 0.00000 -941.82741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398400 UPDECI: Nonbond update at step 1398420 UPDECI: Nonbond update at step 1398440 UPDECI: Nonbond update at step 1398460 UPDECI: Nonbond update at step 1398480 DYNA> 1398500 2797.00000 -3772.83252 2042.71281 -5815.54533 299.38542 DYNA PROP> 21.04525 -3753.68058 2101.25348 19.15194 3513.89116 DYNA INTERN> 666.86974 953.38833 0.00000 401.22223 309.03564 DYNA EXTERN> -1893.07332 -3698.30677 0.00000 -2554.68118 0.00000 DYNA PRESS> 0.00000 -2342.59411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398500 UPDECI: Nonbond update at step 1398520 UPDECI: Nonbond update at step 1398540 UPDECI: Nonbond update at step 1398560 UPDECI: Nonbond update at step 1398580 DYNA> 1398600 2797.20000 -3773.34836 2037.12567 -5810.47403 298.56656 DYNA PROP> 21.20661 -3753.06166 2094.79152 20.28669 1851.52666 DYNA INTERN> 673.61513 961.79596 0.00000 389.57999 318.27350 DYNA EXTERN> -1866.26589 -3741.39006 0.00000 -2546.08267 0.00000 DYNA PRESS> 0.00000 -1234.35110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1398600 2797.20000 -3773.34836 2037.12567 -5810.47403 298.56656 DYNA PROP> 21.20661 -3753.68045 2094.79152 19.66790 1851.52666 DYNA INTERN> 673.61513 961.79596 0.00000 389.57999 318.27350 DYNA EXTERN> -1866.26589 -3741.39006 0.00000 -2546.08267 0.00000 DYNA PRESS> 0.00000 -1234.35110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398600 UPDECI: Nonbond update at step 1398620 UPDECI: Nonbond update at step 1398640 UPDECI: Nonbond update at step 1398660 UPDECI: Nonbond update at step 1398680 DYNA> 1398700 2797.40000 -3772.03462 2065.77617 -5837.81079 302.76565 DYNA PROP> 21.33023 -3752.47788 2124.30892 19.55675 2766.82298 DYNA INTERN> 698.44112 940.69599 0.00000 362.40595 292.51332 DYNA EXTERN> -1869.24419 -3732.44010 0.00000 -2530.18288 0.00000 DYNA PRESS> 0.00000 -1844.54866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398700 UPDECI: Nonbond update at step 1398720 UPDECI: Nonbond update at step 1398740 UPDECI: Nonbond update at step 1398760 UPDECI: Nonbond update at step 1398780 DYNA> 1398800 2797.60000 -3770.02983 2040.08194 -5810.11177 298.99983 DYNA PROP> 21.53304 -3751.62253 2099.69461 18.40731 2770.58355 DYNA INTERN> 707.28380 937.14024 0.00000 374.52835 306.22794 DYNA EXTERN> -1839.19805 -3772.67136 0.00000 -2523.42269 0.00000 DYNA PRESS> 0.00000 -1847.05570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99314 OLD TEMPERATURE - 298.9998 NEW TEMPERATURE - 294.9099 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755512E-02 55.336131 VELOCITY : -6.23830254E-14 -5.83514034E-14 8.89670135E-05 ANGULAR MOMENTUM : 2.0517911 -9.7409038 1.14899358E-08 KINETIC ENERGY : 1.12158468E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1398800 2797.60000 -3797.93586 2012.17591 -5810.11177 294.90985 DYNA PROP> 21.53304 -3778.06670 2071.78179 19.86916 2767.24796 DYNA INTERN> 707.28380 937.14024 0.00000 374.52835 306.22794 DYNA EXTERN> -1839.19805 -3772.67136 0.00000 -2523.42269 0.00000 DYNA PRESS> 0.00000 -1844.83197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398800 UPDECI: Nonbond update at step 1398820 UPDECI: Nonbond update at step 1398840 UPDECI: Nonbond update at step 1398860 UPDECI: Nonbond update at step 1398880 DYNA> 1398900 2797.80000 -3800.54736 2030.90954 -5831.45690 297.65550 DYNA PROP> 21.30298 -3780.45706 2088.80725 20.09031 2561.52605 DYNA INTERN> 673.20152 950.84277 0.00000 380.02714 316.89702 DYNA EXTERN> -1866.48504 -3748.33917 0.00000 -2537.60115 0.00000 DYNA PRESS> 0.00000 -1707.68403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1398900 UPDECI: Nonbond update at step 1398920 UPDECI: Nonbond update at step 1398940 UPDECI: Nonbond update at step 1398960 UPDECI: Nonbond update at step 1398980 DYNA> 1399000 2798.00000 -3801.32205 2032.24059 -5833.56264 297.85059 DYNA PROP> 21.38661 -3781.58851 2091.41345 19.73355 2641.57265 DYNA INTERN> 669.67463 939.56326 0.00000 369.11894 296.64393 DYNA EXTERN> -1837.37414 -3724.37265 0.00000 -2546.81661 0.00000 DYNA PRESS> 0.00000 -1761.04844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2798.00000 -3778.34111 2047.52438 -5825.86549 300.09062 AVER PROP> 21.23613 -3758.92182 2105.77990 19.41929 1977.42081 AVER INTERN> 671.81794 944.25158 0.00000 378.93008 306.36562 AVER EXTERN> -1851.86527 -3732.23397 0.00000 -2543.13148 0.00000 AVER PRESS> 0.00000 -1318.28054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2798.00000 10.94866 25.77613 25.69380 3.77782 FLUC PROP> 0.20173 10.85839 25.25554 1.04280 803.71526 FLUC INTERN> 17.58891 21.81803 0.00000 13.99051 12.91069 FLUC EXTERN> 19.79815 25.43728 0.00000 12.79557 0.00000 FLUC PRESS> 0.00000 535.81018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.40514987E-02 -2.40514987E-02 E AT STEP 0 : -3746.8840 -3746.8840 CORR. COEFFICIENT : -0.63941941 -0.63941941 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1399000 2798.00000 -3801.32205 2032.24059 -5833.56264 297.85059 DYNA PROP> 21.38661 -3779.72740 2091.41345 21.59466 2641.57265 DYNA INTERN> 669.67463 939.56326 0.00000 369.11894 296.64393 DYNA EXTERN> -1837.37414 -3724.37265 0.00000 -2546.81661 0.00000 DYNA PRESS> 0.00000 -1761.04844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399000 UPDECI: Nonbond update at step 1399020 UPDECI: Nonbond update at step 1399040 UPDECI: Nonbond update at step 1399060 UPDECI: Nonbond update at step 1399080 DYNA> 1399100 2798.20000 -3801.59891 2022.26518 -5823.86409 296.38856 DYNA PROP> 21.29639 -3782.67236 2081.54240 18.92655 1721.63459 DYNA INTERN> 658.58138 949.42944 0.00000 375.74106 299.23907 DYNA EXTERN> -1850.47602 -3699.72607 0.00000 -2556.65296 0.00000 DYNA PRESS> 0.00000 -1147.75640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399100 UPDECI: Nonbond update at step 1399120 UPDECI: Nonbond update at step 1399140 UPDECI: Nonbond update at step 1399160 UPDECI: Nonbond update at step 1399180 DYNA> 1399200 2798.40000 -3801.42049 2006.48211 -5807.90260 294.07535 DYNA PROP> 21.60554 -3782.33310 2065.80696 19.08739 1951.37110 DYNA INTERN> 670.95175 951.23138 0.00000 368.35673 301.02512 DYNA EXTERN> -1833.71104 -3707.73521 0.00000 -2558.02132 0.00000 DYNA PRESS> 0.00000 -1300.91407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1399200 2798.40000 -3801.42049 2006.48211 -5807.90260 294.07535 DYNA PROP> 21.60554 -3778.52448 2065.80696 22.89601 1951.37110 DYNA INTERN> 670.95175 951.23138 0.00000 368.35673 301.02512 DYNA EXTERN> -1833.71104 -3707.73521 0.00000 -2558.02132 0.00000 DYNA PRESS> 0.00000 -1300.91407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399200 UPDECI: Nonbond update at step 1399220 UPDECI: Nonbond update at step 1399240 UPDECI: Nonbond update at step 1399260 UPDECI: Nonbond update at step 1399280 DYNA> 1399300 2798.60000 -3802.24059 2052.07552 -5854.31611 300.75765 DYNA PROP> 21.16977 -3782.53714 2110.57646 19.70345 2520.86911 DYNA INTERN> 647.91363 928.66172 0.00000 368.61886 330.34963 DYNA EXTERN> -1863.80085 -3694.08719 0.00000 -2571.97191 0.00000 DYNA PRESS> 0.00000 -1680.57941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399300 UPDECI: Nonbond update at step 1399320 UPDECI: Nonbond update at step 1399340 UPDECI: Nonbond update at step 1399360 UPDECI: Nonbond update at step 1399380 DYNA> 1399400 2798.80000 -3801.09795 2031.53475 -5832.63270 297.74714 DYNA PROP> 21.42438 -3782.54530 2090.78444 18.55265 2385.54837 DYNA INTERN> 687.82511 950.57875 0.00000 349.96982 302.99782 DYNA EXTERN> -1827.00163 -3744.04330 0.00000 -2552.95929 0.00000 DYNA PRESS> 0.00000 -1590.36558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1399400 2798.80000 -3801.09795 2031.53475 -5832.63270 297.74714 DYNA PROP> 21.42438 -3779.37618 2090.78444 21.72177 2385.54837 DYNA INTERN> 687.82511 950.57875 0.00000 349.96982 302.99782 DYNA EXTERN> -1827.00163 -3744.04330 0.00000 -2552.95929 0.00000 DYNA PRESS> 0.00000 -1590.36558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399400 UPDECI: Nonbond update at step 1399420 UPDECI: Nonbond update at step 1399440 UPDECI: Nonbond update at step 1399460 UPDECI: Nonbond update at step 1399480 DYNA> 1399500 2799.00000 -3801.68697 2049.09400 -5850.78097 300.32067 DYNA PROP> 21.10437 -3781.46443 2107.01280 20.22254 1349.82237 DYNA INTERN> 676.06765 957.36753 0.00000 380.89127 287.94189 DYNA EXTERN> -1884.56758 -3710.67692 0.00000 -2557.80482 0.00000 DYNA PRESS> 0.00000 -899.88158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399500 UPDECI: Nonbond update at step 1399520 UPDECI: Nonbond update at step 1399540 UPDECI: Nonbond update at step 1399560 UPDECI: Nonbond update at step 1399580 DYNA> 1399600 2799.20000 -3802.35815 2080.89155 -5883.24970 304.98100 DYNA PROP> 20.83297 -3781.35061 2137.55377 21.00754 2674.28882 DYNA INTERN> 626.25586 923.38599 0.00000 373.27007 322.30934 DYNA EXTERN> -1837.56682 -3733.16882 0.00000 -2557.73532 0.00000 DYNA PRESS> 0.00000 -1782.85921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1399600 2799.20000 -3802.35815 2080.89155 -5883.24970 304.98100 DYNA PROP> 20.83297 -3780.69945 2137.55377 21.65870 2674.28882 DYNA INTERN> 626.25586 923.38599 0.00000 373.27007 322.30934 DYNA EXTERN> -1837.56682 -3733.16882 0.00000 -2557.73532 0.00000 DYNA PRESS> 0.00000 -1782.85921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399600 UPDECI: Nonbond update at step 1399620 UPDECI: Nonbond update at step 1399640 UPDECI: Nonbond update at step 1399660 UPDECI: Nonbond update at step 1399680 DYNA> 1399700 2799.40000 -3800.69152 2069.79174 -5870.48326 303.35418 DYNA PROP> 21.44485 -3781.88024 2128.37102 18.81128 2828.59291 DYNA INTERN> 668.18206 933.20325 0.00000 370.13228 296.61423 DYNA EXTERN> -1865.10061 -3717.86180 0.00000 -2555.65267 0.00000 DYNA PRESS> 0.00000 -1885.72860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399700 UPDECI: Nonbond update at step 1399720 UPDECI: Nonbond update at step 1399740 UPDECI: Nonbond update at step 1399760 UPDECI: Nonbond update at step 1399780 DYNA> 1399800 2799.60000 -3800.84051 2008.77400 -5809.61451 294.41126 DYNA PROP> 21.22660 -3780.66375 2066.66893 20.17677 2664.84123 DYNA INTERN> 672.66103 937.14443 0.00000 372.21482 334.33923 DYNA EXTERN> -1869.82551 -3700.07024 0.00000 -2556.07827 0.00000 DYNA PRESS> 0.00000 -1776.56082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1399800 2799.60000 -3800.84051 2008.77400 -5809.61451 294.41126 DYNA PROP> 21.22660 -3776.69178 2066.66893 24.14873 2664.84123 DYNA INTERN> 672.66103 937.14443 0.00000 372.21482 334.33923 DYNA EXTERN> -1869.82551 -3700.07024 0.00000 -2556.07827 0.00000 DYNA PRESS> 0.00000 -1776.56082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399800 UPDECI: Nonbond update at step 1399820 UPDECI: Nonbond update at step 1399840 UPDECI: Nonbond update at step 1399860 UPDECI: Nonbond update at step 1399880 DYNA> 1399900 2799.80000 -3798.91628 2027.54493 -5826.46121 297.16238 DYNA PROP> 21.40633 -3780.26348 2087.39390 18.65280 2002.27568 DYNA INTERN> 676.37257 950.59622 0.00000 382.36757 307.97911 DYNA EXTERN> -1848.98800 -3742.35624 0.00000 -2552.43244 0.00000 DYNA PRESS> 0.00000 -1334.85046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1399900 UPDECI: Nonbond update at step 1399920 UPDECI: Nonbond update at step 1399940 UPDECI: Nonbond update at step 1399960 UPDECI: Nonbond update at step 1399980 DYNA> 1400000 2800.00000 -3801.66584 2038.07982 -5839.74566 298.70640 DYNA PROP> 21.04021 -3781.21836 2096.08740 20.44747 2283.68074 DYNA INTERN> 662.21708 928.43500 0.00000 350.56231 330.27902 DYNA EXTERN> -1819.54830 -3719.69927 0.00000 -2571.99150 0.00000 DYNA PRESS> 0.00000 -1522.45383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2800.00000 -3801.25859 2032.84685 -5834.10544 297.93944 AVER PROP> 21.29403 -3781.71462 2091.47691 19.54397 2154.40677 AVER INTERN> 672.95202 936.62722 0.00000 371.60022 308.01769 AVER EXTERN> -1847.11843 -3718.80592 0.00000 -2557.37825 0.00000 AVER PRESS> 0.00000 -1436.27118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2800.00000 1.35330 23.95786 24.64652 3.51133 FLUC PROP> 0.23196 0.76392 23.21969 1.22472 759.47412 FLUC INTERN> 19.54729 19.56292 0.00000 11.96333 13.78845 FLUC EXTERN> 19.73531 19.80800 0.00000 6.39548 0.00000 FLUC PRESS> 0.00000 506.31608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08921929E-03 2.08921929E-03 E AT STEP 0 : -3782.7603 -3782.7603 CORR. COEFFICIENT : 0.78949195 0.78949195 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1400000 2800.00000 -3801.66584 2038.07982 -5839.74566 298.70640 DYNA PROP> 21.04021 -3780.12323 2096.08740 21.54260 2283.68074 DYNA INTERN> 662.21708 928.43500 0.00000 350.56231 330.27902 DYNA EXTERN> -1819.54830 -3719.69927 0.00000 -2571.99150 0.00000 DYNA PRESS> 0.00000 -1522.45383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400000 UPDECI: Nonbond update at step 1400020 UPDECI: Nonbond update at step 1400040 UPDECI: Nonbond update at step 1400060 UPDECI: Nonbond update at step 1400080 DYNA> 1400100 2800.20000 -3802.08061 2066.73634 -5868.81695 302.90637 DYNA PROP> 21.32388 -3781.73792 2125.17781 20.34269 914.32781 DYNA INTERN> 670.27400 923.05307 0.00000 377.46786 295.83905 DYNA EXTERN> -1844.68891 -3734.95413 0.00000 -2555.80788 0.00000 DYNA PRESS> 0.00000 -609.55188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400100 UPDECI: Nonbond update at step 1400120 UPDECI: Nonbond update at step 1400140 UPDECI: Nonbond update at step 1400160 UPDECI: Nonbond update at step 1400180 DYNA> 1400200 2800.40000 -3799.33548 2006.55051 -5805.88598 294.08538 DYNA PROP> 21.76060 -3781.47649 2067.02135 17.85898 1817.02280 DYNA INTERN> 709.28655 916.61933 0.00000 392.07111 294.57065 DYNA EXTERN> -1829.22592 -3736.07062 0.00000 -2553.13709 0.00000 DYNA PRESS> 0.00000 -1211.34853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1400200 2800.40000 -3799.33548 2006.55051 -5805.88598 294.08538 DYNA PROP> 21.76060 -3775.01331 2067.02135 24.32216 1817.02280 DYNA INTERN> 709.28655 916.61933 0.00000 392.07111 294.57065 DYNA EXTERN> -1829.22592 -3736.07062 0.00000 -2553.13709 0.00000 DYNA PRESS> 0.00000 -1211.34853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400200 UPDECI: Nonbond update at step 1400220 UPDECI: Nonbond update at step 1400240 UPDECI: Nonbond update at step 1400260 UPDECI: Nonbond update at step 1400280 DYNA> 1400300 2800.60000 -3800.91680 2024.16181 -5825.07861 296.66654 DYNA PROP> 21.26607 -3781.30465 2083.13242 19.61215 1288.41455 DYNA INTERN> 673.00957 937.20887 0.00000 357.74821 321.43413 DYNA EXTERN> -1818.91899 -3755.14094 0.00000 -2540.41947 0.00000 DYNA PRESS> 0.00000 -858.94303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400300 UPDECI: Nonbond update at step 1400320 UPDECI: Nonbond update at step 1400340 UPDECI: Nonbond update at step 1400360 UPDECI: Nonbond update at step 1400380 DYNA> 1400400 2800.80000 -3800.17562 2043.43247 -5843.60809 299.49090 DYNA PROP> 21.52994 -3781.05730 2102.69497 19.11832 1475.86128 DYNA INTERN> 697.45688 935.15908 0.00000 365.31405 269.67814 DYNA EXTERN> -1824.74815 -3726.09658 0.00000 -2560.37151 0.00000 DYNA PRESS> 0.00000 -983.90752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1400400 2800.80000 -3800.17562 2043.43247 -5843.60809 299.49090 DYNA PROP> 21.52994 -3770.83419 2102.69497 29.34142 1475.86128 DYNA INTERN> 697.45688 935.15908 0.00000 365.31405 269.67814 DYNA EXTERN> -1824.74815 -3726.09658 0.00000 -2560.37151 0.00000 DYNA PRESS> 0.00000 -983.90752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400400 UPDECI: Nonbond update at step 1400420 UPDECI: Nonbond update at step 1400440 UPDECI: Nonbond update at step 1400460 UPDECI: Nonbond update at step 1400480 DYNA> 1400500 2801.00000 -3799.84206 2003.44980 -5803.29187 293.63093 DYNA PROP> 21.52131 -3781.32359 2062.75665 18.51848 1298.01986 DYNA INTERN> 686.48089 921.86848 0.00000 387.83751 311.68636 DYNA EXTERN> -1858.69633 -3697.84264 0.00000 -2554.62612 0.00000 DYNA PRESS> 0.00000 -865.34657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400500 UPDECI: Nonbond update at step 1400520 UPDECI: Nonbond update at step 1400540 UPDECI: Nonbond update at step 1400560 UPDECI: Nonbond update at step 1400580 DYNA> 1400600 2801.20000 -3800.94470 2050.68754 -5851.63224 300.55422 DYNA PROP> 21.25050 -3781.25024 2109.01965 19.69445 2566.47467 DYNA INTERN> 653.50451 930.76824 0.00000 396.72851 284.05581 DYNA EXTERN> -1847.94031 -3718.15361 0.00000 -2550.59538 0.00000 DYNA PRESS> 0.00000 -1710.98311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1400600 2801.20000 -3800.94470 2050.68754 -5851.63224 300.55422 DYNA PROP> 21.25050 -3779.68049 2109.01965 21.26420 2566.47467 DYNA INTERN> 653.50451 930.76824 0.00000 396.72851 284.05581 DYNA EXTERN> -1847.94031 -3718.15361 0.00000 -2550.59538 0.00000 DYNA PRESS> 0.00000 -1710.98311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400600 UPDECI: Nonbond update at step 1400620 UPDECI: Nonbond update at step 1400640 UPDECI: Nonbond update at step 1400660 UPDECI: Nonbond update at step 1400680 DYNA> 1400700 2801.40000 -3801.33891 2076.66602 -5878.00493 304.36170 DYNA PROP> 21.03331 -3780.87884 2133.99536 20.46006 3302.48441 DYNA INTERN> 667.68674 926.33829 0.00000 371.33483 299.69360 DYNA EXTERN> -1883.40363 -3703.76280 0.00000 -2555.89196 0.00000 DYNA PRESS> 0.00000 -2201.65627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400700 UPDECI: Nonbond update at step 1400720 UPDECI: Nonbond update at step 1400740 UPDECI: Nonbond update at step 1400760 UPDECI: Nonbond update at step 1400780 DYNA> 1400800 2801.60000 -3799.59570 2017.88812 -5817.48381 295.74705 DYNA PROP> 21.44211 -3780.78671 2077.65957 18.80899 2510.04165 DYNA INTERN> 690.76870 950.18722 0.00000 346.14340 305.17417 DYNA EXTERN> -1826.52726 -3732.17870 0.00000 -2551.05135 0.00000 DYNA PRESS> 0.00000 -1673.36110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1400800 2801.60000 -3799.59570 2017.88812 -5817.48381 295.74705 DYNA PROP> 21.44211 -3781.19168 2077.65957 18.40402 2510.04165 DYNA INTERN> 690.76870 950.18722 0.00000 346.14340 305.17417 DYNA EXTERN> -1826.52726 -3732.17870 0.00000 -2551.05135 0.00000 DYNA PRESS> 0.00000 -1673.36110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400800 UPDECI: Nonbond update at step 1400820 UPDECI: Nonbond update at step 1400840 UPDECI: Nonbond update at step 1400860 UPDECI: Nonbond update at step 1400880 DYNA> 1400900 2801.80000 -3802.67163 2084.62660 -5887.29823 305.52842 DYNA PROP> 20.79493 -3780.48474 2141.00435 22.18689 2179.23581 DYNA INTERN> 644.02725 920.08040 0.00000 362.50732 293.09152 DYNA EXTERN> -1836.85574 -3719.66934 0.00000 -2550.47964 0.00000 DYNA PRESS> 0.00000 -1452.82387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400900 UPDECI: Nonbond update at step 1400920 UPDECI: Nonbond update at step 1400940 UPDECI: Nonbond update at step 1400960 UPDECI: Nonbond update at step 1400980 DYNA> 1401000 2802.00000 -3799.92976 2011.12517 -5811.05494 294.75585 DYNA PROP> 21.29526 -3780.75724 2069.87741 19.17252 1981.57271 DYNA INTERN> 660.70431 956.55116 0.00000 383.60575 300.35642 DYNA EXTERN> -1862.95635 -3693.68655 0.00000 -2555.62967 0.00000 DYNA PRESS> 0.00000 -1321.04847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2802.00000 -3800.71556 2035.41991 -5836.13547 298.31656 AVER PROP> 21.31950 -3781.12484 2094.19595 19.59072 2112.99761 AVER INTERN> 674.42792 938.62830 0.00000 372.49821 303.48539 AVER EXTERN> -1842.18477 -3728.70185 0.00000 -2554.28868 0.00000 AVER PRESS> 0.00000 -1408.66508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2802.00000 1.22383 24.90135 25.70383 3.64961 FLUC PROP> 0.23721 0.46625 24.24794 1.23883 687.91250 FLUC INTERN> 17.05653 20.73199 0.00000 13.89402 13.11217 FLUC EXTERN> 17.04761 18.31758 0.00000 7.50119 0.00000 FLUC PRESS> 0.00000 458.60833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39572467E-03 1.39572467E-03 E AT STEP 0 : -3781.8234 -3781.8234 CORR. COEFFICIENT : 0.86415781 0.86415781 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1401000 2802.00000 -3799.92976 2011.12517 -5811.05494 294.75585 DYNA PROP> 21.29526 -3779.54527 2069.87741 20.38449 1981.57271 DYNA INTERN> 660.70431 956.55116 0.00000 383.60575 300.35642 DYNA EXTERN> -1862.95635 -3693.68655 0.00000 -2555.62967 0.00000 DYNA PRESS> 0.00000 -1321.04847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401000 UPDECI: Nonbond update at step 1401020 UPDECI: Nonbond update at step 1401040 UPDECI: Nonbond update at step 1401060 UPDECI: Nonbond update at step 1401080 DYNA> 1401100 2802.20000 -3800.35337 2055.65556 -5856.00893 301.28235 DYNA PROP> 21.28006 -3780.33841 2113.93506 20.01496 2486.86419 DYNA INTERN> 681.81601 905.63466 0.00000 377.97266 291.52032 DYNA EXTERN> -1838.72107 -3737.00012 0.00000 -2537.23139 0.00000 DYNA PRESS> 0.00000 -1657.90946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401100 UPDECI: Nonbond update at step 1401120 UPDECI: Nonbond update at step 1401140 UPDECI: Nonbond update at step 1401160 UPDECI: Nonbond update at step 1401180 DYNA> 1401200 2802.40000 -3797.08032 1983.13460 -5780.21492 290.65348 DYNA PROP> 21.76603 -3780.11762 2044.08934 16.96269 3104.37727 DYNA INTERN> 716.96197 939.53165 0.00000 393.75129 304.96544 DYNA EXTERN> -1873.69926 -3705.47635 0.00000 -2556.24965 0.00000 DYNA PRESS> 0.00000 -2069.58484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1401200 2802.40000 -3797.08032 1983.13460 -5780.21492 290.65348 DYNA PROP> 21.76603 -3775.84969 2044.08934 21.23062 3104.37727 DYNA INTERN> 716.96197 939.53165 0.00000 393.75129 304.96544 DYNA EXTERN> -1873.69926 -3705.47635 0.00000 -2556.24965 0.00000 DYNA PRESS> 0.00000 -2069.58484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401200 UPDECI: Nonbond update at step 1401220 UPDECI: Nonbond update at step 1401240 UPDECI: Nonbond update at step 1401260 UPDECI: Nonbond update at step 1401280 DYNA> 1401300 2802.60000 -3798.01064 2053.86638 -5851.87702 301.02012 DYNA PROP> 21.33363 -3779.38359 2113.69603 18.62705 2555.09373 DYNA INTERN> 672.04897 937.08527 0.00000 379.82878 307.14101 DYNA EXTERN> -1856.51290 -3753.17289 0.00000 -2538.29527 0.00000 DYNA PRESS> 0.00000 -1703.39582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401300 UPDECI: Nonbond update at step 1401320 UPDECI: Nonbond update at step 1401340 UPDECI: Nonbond update at step 1401360 UPDECI: Nonbond update at step 1401380 DYNA> 1401400 2802.80000 -3799.69215 2041.30874 -5841.00088 299.17964 DYNA PROP> 21.24007 -3778.05161 2098.77579 21.64054 2188.23766 DYNA INTERN> 683.08752 913.67903 0.00000 393.73194 318.47092 DYNA EXTERN> -1869.14270 -3732.47819 0.00000 -2548.34941 0.00000 DYNA PRESS> 0.00000 -1458.82510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1401400 2802.80000 -3799.69215 2041.30874 -5841.00088 299.17964 DYNA PROP> 21.24007 -3784.99805 2098.77579 14.69410 2188.23766 DYNA INTERN> 683.08752 913.67903 0.00000 393.73194 318.47092 DYNA EXTERN> -1869.14270 -3732.47819 0.00000 -2548.34941 0.00000 DYNA PRESS> 0.00000 -1458.82510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401400 UPDECI: Nonbond update at step 1401420 UPDECI: Nonbond update at step 1401440 UPDECI: Nonbond update at step 1401460 UPDECI: Nonbond update at step 1401480 DYNA> 1401500 2803.00000 -3797.82192 2039.99900 -5837.82091 298.98768 DYNA PROP> 21.38463 -3777.91825 2098.99538 19.90366 743.17297 DYNA INTERN> 703.43864 928.35584 0.00000 383.49918 289.13489 DYNA EXTERN> -1842.18402 -3760.91143 0.00000 -2539.15403 0.00000 DYNA PRESS> 0.00000 -495.44865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401500 UPDECI: Nonbond update at step 1401520 UPDECI: Nonbond update at step 1401540 UPDECI: Nonbond update at step 1401560 UPDECI: Nonbond update at step 1401580 DYNA> 1401600 2803.20000 -3797.05190 2037.45589 -5834.50779 298.61495 DYNA PROP> 21.72865 -3779.11632 2098.43598 17.93558 3164.30879 DYNA INTERN> 722.96251 915.92826 0.00000 390.68661 288.67213 DYNA EXTERN> -1889.62064 -3714.41941 0.00000 -2548.71725 0.00000 DYNA PRESS> 0.00000 -2109.53920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1401600 2803.20000 -3797.05190 2037.45589 -5834.50779 298.61495 DYNA PROP> 21.72865 -3780.81960 2098.43598 16.23230 3164.30879 DYNA INTERN> 722.96251 915.92826 0.00000 390.68661 288.67213 DYNA EXTERN> -1889.62064 -3714.41941 0.00000 -2548.71725 0.00000 DYNA PRESS> 0.00000 -2109.53920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401600 UPDECI: Nonbond update at step 1401620 UPDECI: Nonbond update at step 1401640 UPDECI: Nonbond update at step 1401660 UPDECI: Nonbond update at step 1401680 DYNA> 1401700 2803.40000 -3801.18070 2075.64649 -5876.82719 304.21227 DYNA PROP> 21.18690 -3779.56541 2133.82201 21.61529 1872.10896 DYNA INTERN> 654.10127 900.00567 0.00000 369.09825 329.36758 DYNA EXTERN> -1822.78473 -3752.43747 0.00000 -2554.17777 0.00000 DYNA PRESS> 0.00000 -1248.07264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401700 UPDECI: Nonbond update at step 1401720 UPDECI: Nonbond update at step 1401740 UPDECI: Nonbond update at step 1401760 UPDECI: Nonbond update at step 1401780 DYNA> 1401800 2803.60000 -3800.26479 2058.44171 -5858.70650 301.69069 DYNA PROP> 21.28822 -3780.29349 2117.24192 19.97130 2364.14044 DYNA INTERN> 678.85719 907.20300 0.00000 383.68037 292.28735 DYNA EXTERN> -1840.88358 -3724.90136 0.00000 -2554.94947 0.00000 DYNA PRESS> 0.00000 -1576.09363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1401800 2803.60000 -3800.26479 2058.44171 -5858.70650 301.69069 DYNA PROP> 21.28822 -3787.37883 2117.24192 12.88596 2364.14044 DYNA INTERN> 678.85719 907.20300 0.00000 383.68037 292.28735 DYNA EXTERN> -1840.88358 -3724.90136 0.00000 -2554.94947 0.00000 DYNA PRESS> 0.00000 -1576.09363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401800 UPDECI: Nonbond update at step 1401820 UPDECI: Nonbond update at step 1401840 UPDECI: Nonbond update at step 1401860 UPDECI: Nonbond update at step 1401880 DYNA> 1401900 2803.80000 -3797.84702 2008.38874 -5806.23576 294.35479 DYNA PROP> 21.70410 -3779.56299 2069.03159 18.28404 1456.69044 DYNA INTERN> 682.82721 912.55401 0.00000 406.30113 315.14482 DYNA EXTERN> -1835.50151 -3724.70347 0.00000 -2562.85794 0.00000 DYNA PRESS> 0.00000 -971.12696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1401900 UPDECI: Nonbond update at step 1401920 UPDECI: Nonbond update at step 1401940 UPDECI: Nonbond update at step 1401960 UPDECI: Nonbond update at step 1401980 DYNA> 1402000 2804.00000 -3799.18877 2036.31364 -5835.50241 298.44754 DYNA PROP> 21.21740 -3778.86153 2094.25101 20.32724 1436.45854 DYNA INTERN> 661.37499 917.99959 0.00000 390.25317 318.68951 DYNA EXTERN> -1825.48886 -3736.34337 0.00000 -2561.98744 0.00000 DYNA PRESS> 0.00000 -957.63903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2804.00000 -3798.92639 2039.09492 -5838.02131 298.85517 AVER PROP> 21.35483 -3779.25499 2098.10505 19.67140 2093.54078 AVER INTERN> 674.97419 930.01121 0.00000 383.41143 300.81807 AVER EXTERN> -1849.37251 -3727.72674 0.00000 -2550.13696 0.00000 AVER PRESS> 0.00000 -1395.69386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2804.00000 1.41592 23.65580 24.47658 3.46706 FLUC PROP> 0.25552 0.71755 22.88265 1.36712 742.87165 FLUC INTERN> 19.12324 19.22297 0.00000 11.46701 11.89359 FLUC EXTERN> 19.75021 19.41208 0.00000 9.41054 0.00000 FLUC PRESS> 0.00000 495.24777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.70151727E-04 4.70151727E-04 E AT STEP 0 : -3779.4903 -3779.4903 CORR. COEFFICIENT : 0.18914595 0.18914595 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1402000 2804.00000 -3799.18877 2036.31364 -5835.50241 298.44754 DYNA PROP> 21.21740 -3775.07201 2094.25101 24.11676 1436.45854 DYNA INTERN> 661.37499 917.99959 0.00000 390.25317 318.68951 DYNA EXTERN> -1825.48886 -3736.34337 0.00000 -2561.98744 0.00000 DYNA PRESS> 0.00000 -957.63903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402000 UPDECI: Nonbond update at step 1402020 UPDECI: Nonbond update at step 1402040 UPDECI: Nonbond update at step 1402060 UPDECI: Nonbond update at step 1402080 DYNA> 1402100 2804.20000 -3799.35234 2026.28525 -5825.63760 296.97776 DYNA PROP> 21.35437 -3778.72657 2084.96403 20.62578 2707.75863 DYNA INTERN> 658.84247 922.59582 0.00000 384.25620 326.17657 DYNA EXTERN> -1808.69588 -3741.49985 0.00000 -2567.31293 0.00000 DYNA PRESS> 0.00000 -1805.17242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402100 UPDECI: Nonbond update at step 1402120 UPDECI: Nonbond update at step 1402140 UPDECI: Nonbond update at step 1402160 UPDECI: Nonbond update at step 1402180 DYNA> 1402200 2804.40000 -3799.25610 2018.94596 -5818.20207 295.90209 DYNA PROP> 21.51117 -3778.79463 2077.56745 20.46148 1947.79966 DYNA INTERN> 695.22064 913.64799 0.00000 408.29270 293.75342 DYNA EXTERN> -1790.33683 -3784.59973 0.00000 -2554.18027 0.00000 DYNA PRESS> 0.00000 -1298.53311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1402200 2804.40000 -3799.25610 2018.94596 -5818.20207 295.90209 DYNA PROP> 21.51117 -3771.66681 2077.56745 27.58930 1947.79966 DYNA INTERN> 695.22064 913.64799 0.00000 408.29270 293.75342 DYNA EXTERN> -1790.33683 -3784.59973 0.00000 -2554.18027 0.00000 DYNA PRESS> 0.00000 -1298.53311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402200 UPDECI: Nonbond update at step 1402220 UPDECI: Nonbond update at step 1402240 UPDECI: Nonbond update at step 1402260 UPDECI: Nonbond update at step 1402280 DYNA> 1402300 2804.60000 -3798.58431 2016.96836 -5815.55267 295.61225 DYNA PROP> 21.49657 -3779.95190 2076.94578 18.63241 2359.22502 DYNA INTERN> 659.98522 965.68606 0.00000 384.04559 285.97497 DYNA EXTERN> -1833.67403 -3704.01986 0.00000 -2573.55061 0.00000 DYNA PRESS> 0.00000 -1572.81668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402300 UPDECI: Nonbond update at step 1402320 UPDECI: Nonbond update at step 1402340 UPDECI: Nonbond update at step 1402360 UPDECI: Nonbond update at step 1402380 DYNA> 1402400 2804.80000 -3798.09860 1994.08417 -5792.18277 292.25828 DYNA PROP> 21.44261 -3779.43806 2053.88230 18.66054 2016.47677 DYNA INTERN> 667.94737 942.48307 0.00000 408.92307 310.46086 DYNA EXTERN> -1850.35591 -3706.52742 0.00000 -2565.11382 0.00000 DYNA PRESS> 0.00000 -1344.31784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1402400 2804.80000 -3798.09860 1994.08417 -5792.18277 292.25828 DYNA PROP> 21.44261 -3778.31966 2053.88230 19.77894 2016.47677 DYNA INTERN> 667.94737 942.48307 0.00000 408.92307 310.46086 DYNA EXTERN> -1850.35591 -3706.52742 0.00000 -2565.11382 0.00000 DYNA PRESS> 0.00000 -1344.31784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402400 UPDECI: Nonbond update at step 1402420 UPDECI: Nonbond update at step 1402440 UPDECI: Nonbond update at step 1402460 UPDECI: Nonbond update at step 1402480 DYNA> 1402500 2805.00000 -3798.49689 2017.89448 -5816.39136 295.74798 DYNA PROP> 21.48188 -3780.23614 2077.70166 18.26074 2193.57575 DYNA INTERN> 650.68487 956.03282 0.00000 378.16372 325.23320 DYNA EXTERN> -1836.52412 -3707.62478 0.00000 -2582.35707 0.00000 DYNA PRESS> 0.00000 -1462.38383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402500 UPDECI: Nonbond update at step 1402520 UPDECI: Nonbond update at step 1402540 UPDECI: Nonbond update at step 1402560 UPDECI: Nonbond update at step 1402580 DYNA> 1402600 2805.20000 -3797.59450 2015.20592 -5812.80042 295.35394 DYNA PROP> 21.42841 -3779.88022 2075.74822 17.71428 2630.73305 DYNA INTERN> 649.90740 966.58083 0.00000 382.55616 308.24158 DYNA EXTERN> -1832.58048 -3704.51626 0.00000 -2582.98964 0.00000 DYNA PRESS> 0.00000 -1753.82204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1402600 2805.20000 -3797.59450 2015.20592 -5812.80042 295.35394 DYNA PROP> 21.42841 -3774.37082 2075.74822 23.22368 2630.73305 DYNA INTERN> 649.90740 966.58083 0.00000 382.55616 308.24158 DYNA EXTERN> -1832.58048 -3704.51626 0.00000 -2582.98964 0.00000 DYNA PRESS> 0.00000 -1753.82204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402600 UPDECI: Nonbond update at step 1402620 UPDECI: Nonbond update at step 1402640 UPDECI: Nonbond update at step 1402660 UPDECI: Nonbond update at step 1402680 DYNA> 1402700 2805.40000 -3798.24050 2013.19291 -5811.43340 295.05891 DYNA PROP> 21.31692 -3779.12077 2072.04900 19.11973 2421.06671 DYNA INTERN> 657.29160 982.96090 0.00000 395.08706 299.49480 DYNA EXTERN> -1862.75452 -3713.02215 0.00000 -2570.49110 0.00000 DYNA PRESS> 0.00000 -1614.04447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402700 UPDECI: Nonbond update at step 1402720 UPDECI: Nonbond update at step 1402740 UPDECI: Nonbond update at step 1402760 UPDECI: Nonbond update at step 1402780 DYNA> 1402800 2805.60000 -3798.97966 2005.13753 -5804.11720 293.87829 DYNA PROP> 21.28683 -3779.64050 2063.55596 19.33916 1364.69241 DYNA INTERN> 690.50083 934.27929 0.00000 387.57109 312.33273 DYNA EXTERN> -1824.99473 -3738.18803 0.00000 -2565.61837 0.00000 DYNA PRESS> 0.00000 -909.79494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1402800 2805.60000 -3798.97966 2005.13753 -5804.11720 293.87829 DYNA PROP> 21.28683 -3782.57787 2063.55596 16.40179 1364.69241 DYNA INTERN> 690.50083 934.27929 0.00000 387.57109 312.33273 DYNA EXTERN> -1824.99473 -3738.18803 0.00000 -2565.61837 0.00000 DYNA PRESS> 0.00000 -909.79494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402800 UPDECI: Nonbond update at step 1402820 UPDECI: Nonbond update at step 1402840 UPDECI: Nonbond update at step 1402860 UPDECI: Nonbond update at step 1402880 DYNA> 1402900 2805.80000 -3798.71497 2001.69901 -5800.41398 293.37433 DYNA PROP> 21.24372 -3779.06197 2059.69059 19.65300 2190.91083 DYNA INTERN> 658.19917 944.36604 0.00000 402.05304 324.57525 DYNA EXTERN> -1833.55301 -3734.08843 0.00000 -2561.96604 0.00000 DYNA PRESS> 0.00000 -1460.60722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1402900 UPDECI: Nonbond update at step 1402920 UPDECI: Nonbond update at step 1402940 UPDECI: Nonbond update at step 1402960 UPDECI: Nonbond update at step 1402980 DYNA> 1403000 2806.00000 -3799.18589 2064.74466 -5863.93055 302.61447 DYNA PROP> 20.91687 -3778.17700 2121.41601 21.00889 2619.69457 DYNA INTERN> 690.10833 903.69800 0.00000 364.75309 311.12608 DYNA EXTERN> -1823.10858 -3750.03105 0.00000 -2560.47642 0.00000 DYNA PRESS> 0.00000 -1746.46305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2806.00000 -3798.87712 2025.12737 -5824.00449 296.80805 AVER PROP> 21.27066 -3779.27413 2083.93521 19.60299 2091.24282 AVER INTERN> 663.46993 941.06291 0.00000 390.71670 304.99872 AVER EXTERN> -1825.62458 -3730.14808 0.00000 -2568.48009 0.00000 AVER PRESS> 0.00000 -1394.16188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2806.00000 1.09521 24.03994 24.58934 3.52336 FLUC PROP> 0.21540 0.52313 23.48760 1.05556 673.80085 FLUC INTERN> 18.24041 22.53708 0.00000 12.62621 12.86797 FLUC EXTERN> 15.70110 17.16278 0.00000 7.10502 0.00000 FLUC PRESS> 0.00000 449.20057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.14318345E-05 -2.14318345E-05 E AT STEP 0 : -3779.2634 -3779.2634 CORR. COEFFICIENT : -1.18265664E-02 -1.18265664E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1403000 2806.00000 -3799.18589 2064.74466 -5863.93055 302.61447 DYNA PROP> 20.91687 -3775.62532 2121.41601 23.56057 2619.69457 DYNA INTERN> 690.10833 903.69800 0.00000 364.75309 311.12608 DYNA EXTERN> -1823.10858 -3750.03105 0.00000 -2560.47642 0.00000 DYNA PRESS> 0.00000 -1746.46305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403000 UPDECI: Nonbond update at step 1403020 UPDECI: Nonbond update at step 1403040 UPDECI: Nonbond update at step 1403060 UPDECI: Nonbond update at step 1403080 DYNA> 1403100 2806.20000 -3795.81019 2031.41820 -5827.22839 297.73005 DYNA PROP> 21.22459 -3777.40180 2090.59992 18.40839 814.78472 DYNA INTERN> 639.66821 946.96191 0.00000 372.62420 301.19652 DYNA EXTERN> -1806.47240 -3734.12802 0.00000 -2547.07881 0.00000 DYNA PRESS> 0.00000 -543.18982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403100 UPDECI: Nonbond update at step 1403120 UPDECI: Nonbond update at step 1403140 UPDECI: Nonbond update at step 1403160 UPDECI: Nonbond update at step 1403180 DYNA> 1403200 2806.40000 -3797.43535 2054.24664 -5851.68199 301.07585 DYNA PROP> 20.97794 -3777.05434 2111.85139 20.38101 1916.04310 DYNA INTERN> 651.58629 911.65046 0.00000 400.66442 299.66780 DYNA EXTERN> -1852.20809 -3703.13955 0.00000 -2559.90332 0.00000 DYNA PRESS> 0.00000 -1277.36207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1403200 2806.40000 -3797.43535 2054.24664 -5851.68199 301.07585 DYNA PROP> 20.97794 -3779.71670 2111.85139 17.71865 1916.04310 DYNA INTERN> 651.58629 911.65046 0.00000 400.66442 299.66780 DYNA EXTERN> -1852.20809 -3703.13955 0.00000 -2559.90332 0.00000 DYNA PRESS> 0.00000 -1277.36207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403200 UPDECI: Nonbond update at step 1403220 UPDECI: Nonbond update at step 1403240 UPDECI: Nonbond update at step 1403260 UPDECI: Nonbond update at step 1403280 DYNA> 1403300 2806.60000 -3796.47906 1996.63425 -5793.11331 292.63203 DYNA PROP> 21.47623 -3776.78441 2055.40244 19.69464 2765.66708 DYNA INTERN> 714.83743 896.29587 0.00000 417.50064 303.62991 DYNA EXTERN> -1877.23073 -3699.03837 0.00000 -2549.10805 0.00000 DYNA PRESS> 0.00000 -1843.77805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403300 UPDECI: Nonbond update at step 1403320 UPDECI: Nonbond update at step 1403340 UPDECI: Nonbond update at step 1403360 UPDECI: Nonbond update at step 1403380 DYNA> 1403400 2806.80000 -3796.50313 2042.86576 -5839.36890 299.40784 DYNA PROP> 21.09330 -3776.47763 2101.24514 20.02550 1718.37114 DYNA INTERN> 654.47607 909.53494 0.00000 417.47097 304.44168 DYNA EXTERN> -1838.44863 -3732.87356 0.00000 -2553.97036 0.00000 DYNA PRESS> 0.00000 -1145.58076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1403400 2806.80000 -3796.50313 2042.86576 -5839.36890 299.40784 DYNA PROP> 21.09330 -3783.53713 2101.24514 12.96600 1718.37114 DYNA INTERN> 654.47607 909.53494 0.00000 417.47097 304.44168 DYNA EXTERN> -1838.44863 -3732.87356 0.00000 -2553.97036 0.00000 DYNA PRESS> 0.00000 -1145.58076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403400 UPDECI: Nonbond update at step 1403420 UPDECI: Nonbond update at step 1403440 UPDECI: Nonbond update at step 1403460 UPDECI: Nonbond update at step 1403480 DYNA> 1403500 2807.00000 -3795.29785 2055.21614 -5850.51399 301.21794 DYNA PROP> 21.34159 -3776.51388 2114.29204 18.78397 2157.45969 DYNA INTERN> 661.47307 925.87609 0.00000 370.04053 313.90237 DYNA EXTERN> -1864.45357 -3714.61522 0.00000 -2542.73724 0.00000 DYNA PRESS> 0.00000 -1438.30646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403500 UPDECI: Nonbond update at step 1403520 UPDECI: Nonbond update at step 1403540 UPDECI: Nonbond update at step 1403560 UPDECI: Nonbond update at step 1403580 DYNA> 1403600 2807.20000 -3794.65413 2001.00053 -5795.65467 293.27196 DYNA PROP> 21.42340 -3776.34879 2060.17253 18.30535 2461.26976 DYNA INTERN> 664.58275 955.47799 0.00000 388.70457 321.79429 DYNA EXTERN> -1867.25200 -3723.18067 0.00000 -2535.78159 0.00000 DYNA PRESS> 0.00000 -1640.84651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1403600 2807.20000 -3794.65413 2001.00053 -5795.65467 293.27196 DYNA PROP> 21.42340 -3774.86957 2060.17253 19.78457 2461.26976 DYNA INTERN> 664.58275 955.47799 0.00000 388.70457 321.79429 DYNA EXTERN> -1867.25200 -3723.18067 0.00000 -2535.78159 0.00000 DYNA PRESS> 0.00000 -1640.84651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403600 UPDECI: Nonbond update at step 1403620 UPDECI: Nonbond update at step 1403640 UPDECI: Nonbond update at step 1403660 UPDECI: Nonbond update at step 1403680 DYNA> 1403700 2807.40000 -3796.52131 2065.14980 -5861.67112 302.67385 DYNA PROP> 20.86845 -3776.06199 2122.10887 20.45932 1389.69210 DYNA INTERN> 640.83061 942.88365 0.00000 376.55366 308.61850 DYNA EXTERN> -1843.08226 -3754.58306 0.00000 -2532.89222 0.00000 DYNA PRESS> 0.00000 -926.46140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403700 UPDECI: Nonbond update at step 1403720 UPDECI: Nonbond update at step 1403740 UPDECI: Nonbond update at step 1403760 UPDECI: Nonbond update at step 1403780 DYNA> 1403800 2807.60000 -3794.02222 2011.16763 -5805.18985 294.76208 DYNA PROP> 21.38800 -3776.20993 2070.71125 17.81229 1245.53999 DYNA INTERN> 668.23643 935.70063 0.00000 355.42756 315.73696 DYNA EXTERN> -1815.22453 -3734.52633 0.00000 -2530.54057 0.00000 DYNA PRESS> 0.00000 -830.35999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1403800 2807.60000 -3794.02222 2011.16763 -5805.18985 294.76208 DYNA PROP> 21.38800 -3769.67761 2070.71125 24.34462 1245.53999 DYNA INTERN> 668.23643 935.70063 0.00000 355.42756 315.73696 DYNA EXTERN> -1815.22453 -3734.52633 0.00000 -2530.54057 0.00000 DYNA PRESS> 0.00000 -830.35999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403800 UPDECI: Nonbond update at step 1403820 UPDECI: Nonbond update at step 1403840 UPDECI: Nonbond update at step 1403860 UPDECI: Nonbond update at step 1403880 DYNA> 1403900 2807.80000 -3795.23153 1998.24990 -5793.48142 292.86882 DYNA PROP> 21.03220 -3776.04579 2056.93243 19.18573 1258.17454 DYNA INTERN> 642.83015 944.64847 0.00000 414.34013 307.67828 DYNA EXTERN> -1851.97366 -3706.62479 0.00000 -2544.38000 0.00000 DYNA PRESS> 0.00000 -838.78303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1403900 UPDECI: Nonbond update at step 1403920 UPDECI: Nonbond update at step 1403940 UPDECI: Nonbond update at step 1403960 UPDECI: Nonbond update at step 1403980 DYNA> 1404000 2808.00000 -3795.06705 2062.09586 -5857.16291 302.22625 DYNA PROP> 21.08229 -3775.09520 2120.02508 19.97185 1781.99395 DYNA INTERN> 667.23331 913.06154 0.00000 389.08806 306.92779 DYNA EXTERN> -1905.29903 -3682.85320 0.00000 -2545.32138 0.00000 DYNA PRESS> 0.00000 -1187.99596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2808.00000 -3795.91241 2032.31449 -5828.22691 297.86142 AVER PROP> 21.15943 -3776.45047 2090.71282 19.46194 2048.50755 AVER INTERN> 660.23385 936.78513 0.00000 382.90289 308.00021 AVER EXTERN> -1849.28952 -3720.85704 0.00000 -2546.00244 0.00000 AVER PRESS> 0.00000 -1365.67170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2808.00000 1.15136 25.75427 26.26516 3.77461 FLUC PROP> 0.21113 0.60088 25.09054 1.06682 806.69340 FLUC INTERN> 17.51394 20.26204 0.00000 13.74137 11.70621 FLUC EXTERN> 19.91261 17.45457 0.00000 8.96999 0.00000 FLUC PRESS> 0.00000 537.79560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.76727508E-03 1.76727508E-03 E AT STEP 0 : -3777.3350 -3777.3350 CORR. COEFFICIENT : 0.84903720 0.84903720 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1404000 2808.00000 -3795.06705 2062.09586 -5857.16291 302.22625 DYNA PROP> 21.08229 -3778.21600 2120.02508 16.85105 1781.99395 DYNA INTERN> 667.23331 913.06154 0.00000 389.08806 306.92779 DYNA EXTERN> -1905.29903 -3682.85320 0.00000 -2545.32138 0.00000 DYNA PRESS> 0.00000 -1187.99596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404000 UPDECI: Nonbond update at step 1404020 UPDECI: Nonbond update at step 1404040 UPDECI: Nonbond update at step 1404060 UPDECI: Nonbond update at step 1404080 DYNA> 1404100 2808.20000 -3793.56473 2020.15263 -5813.71736 296.07894 DYNA PROP> 21.20866 -3775.14213 2079.16481 18.42260 786.31582 DYNA INTERN> 638.90686 974.97099 0.00000 392.07932 305.03137 DYNA EXTERN> -1849.64038 -3735.57185 0.00000 -2539.49367 0.00000 DYNA PRESS> 0.00000 -524.21055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404100 UPDECI: Nonbond update at step 1404120 UPDECI: Nonbond update at step 1404140 UPDECI: Nonbond update at step 1404160 UPDECI: Nonbond update at step 1404180 DYNA> 1404200 2808.40000 -3796.25988 2037.94931 -5834.20919 298.68727 DYNA PROP> 20.80331 -3774.94261 2094.58196 21.31727 3269.43114 DYNA INTERN> 685.54412 939.23696 0.00000 365.83409 290.31182 DYNA EXTERN> -1855.28578 -3709.89553 0.00000 -2549.95488 0.00000 DYNA PRESS> 0.00000 -2179.62076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1404200 2808.40000 -3796.25988 2037.94931 -5834.20919 298.68727 DYNA PROP> 20.80331 -3769.53117 2094.58196 26.72871 3269.43114 DYNA INTERN> 685.54412 939.23696 0.00000 365.83409 290.31182 DYNA EXTERN> -1855.28578 -3709.89553 0.00000 -2549.95488 0.00000 DYNA PRESS> 0.00000 -2179.62076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404200 UPDECI: Nonbond update at step 1404220 UPDECI: Nonbond update at step 1404240 UPDECI: Nonbond update at step 1404260 UPDECI: Nonbond update at step 1404280 DYNA> 1404300 2808.60000 -3796.06874 2070.24199 -5866.31073 303.42017 DYNA PROP> 21.15736 -3776.43989 2128.78147 19.62885 2392.04604 DYNA INTERN> 636.81377 960.12018 0.00000 378.97743 300.57641 DYNA EXTERN> -1860.73038 -3737.11755 0.00000 -2544.95058 0.00000 DYNA PRESS> 0.00000 -1594.69736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404300 UPDECI: Nonbond update at step 1404320 UPDECI: Nonbond update at step 1404340 UPDECI: Nonbond update at step 1404360 UPDECI: Nonbond update at step 1404380 DYNA> 1404400 2808.80000 -3796.18706 2025.08325 -5821.27031 296.80159 DYNA PROP> 21.09047 -3776.17262 2083.03008 20.01444 1084.72781 DYNA INTERN> 655.27585 942.65885 0.00000 381.28289 308.24970 DYNA EXTERN> -1816.97355 -3752.84650 0.00000 -2538.91755 0.00000 DYNA PRESS> 0.00000 -723.15187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1404400 2808.80000 -3796.18706 2025.08325 -5821.27031 296.80159 DYNA PROP> 21.09047 -3781.72043 2083.03008 14.46664 1084.72781 DYNA INTERN> 655.27585 942.65885 0.00000 381.28289 308.24970 DYNA EXTERN> -1816.97355 -3752.84650 0.00000 -2538.91755 0.00000 DYNA PRESS> 0.00000 -723.15187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404400 UPDECI: Nonbond update at step 1404420 UPDECI: Nonbond update at step 1404440 UPDECI: Nonbond update at step 1404460 UPDECI: Nonbond update at step 1404480 DYNA> 1404500 2809.00000 -3792.90376 2018.58554 -5811.48930 295.84926 DYNA PROP> 21.61158 -3776.14436 2079.13528 16.75940 1834.94082 DYNA INTERN> 704.55711 961.76768 0.00000 375.86074 285.98726 DYNA EXTERN> -1870.76365 -3726.42478 0.00000 -2542.47366 0.00000 DYNA PRESS> 0.00000 -1223.29388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404500 UPDECI: Nonbond update at step 1404520 UPDECI: Nonbond update at step 1404540 UPDECI: Nonbond update at step 1404560 UPDECI: Nonbond update at step 1404580 DYNA> 1404600 2809.20000 -3795.61616 2053.00698 -5848.62315 300.89416 DYNA PROP> 20.84129 -3775.18098 2110.22505 20.43519 1917.12480 DYNA INTERN> 635.98598 970.92491 0.00000 373.28103 296.22440 DYNA EXTERN> -1865.78889 -3725.26417 0.00000 -2533.98641 0.00000 DYNA PRESS> 0.00000 -1278.08320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1404600 2809.20000 -3795.61616 2053.00698 -5848.62315 300.89416 DYNA PROP> 20.84129 -3771.00660 2110.22505 24.60956 1917.12480 DYNA INTERN> 635.98598 970.92491 0.00000 373.28103 296.22440 DYNA EXTERN> -1865.78889 -3725.26417 0.00000 -2533.98641 0.00000 DYNA PRESS> 0.00000 -1278.08320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404600 UPDECI: Nonbond update at step 1404620 UPDECI: Nonbond update at step 1404640 UPDECI: Nonbond update at step 1404660 UPDECI: Nonbond update at step 1404680 DYNA> 1404700 2809.40000 -3794.56216 2024.28273 -5818.84488 296.68426 DYNA PROP> 21.32521 -3776.03098 2083.07728 18.53118 1935.23802 DYNA INTERN> 680.11883 928.63920 0.00000 385.18807 305.91419 DYNA EXTERN> -1823.87258 -3743.82314 0.00000 -2551.00945 0.00000 DYNA PRESS> 0.00000 -1290.15868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404700 UPDECI: Nonbond update at step 1404720 UPDECI: Nonbond update at step 1404740 UPDECI: Nonbond update at step 1404760 UPDECI: Nonbond update at step 1404780 DYNA> 1404800 2809.60000 -3795.51468 2035.02882 -5830.54350 298.25924 DYNA PROP> 21.06372 -3776.17124 2092.56902 19.34345 3130.36069 DYNA INTERN> 656.66410 951.58269 0.00000 378.98545 309.26168 DYNA EXTERN> -1827.69629 -3740.43424 0.00000 -2558.90689 0.00000 DYNA PRESS> 0.00000 -2086.90713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1404800 2809.60000 -3795.51468 2035.02882 -5830.54350 298.25924 DYNA PROP> 21.06372 -3773.98349 2092.56902 21.53120 3130.36069 DYNA INTERN> 656.66410 951.58269 0.00000 378.98545 309.26168 DYNA EXTERN> -1827.69629 -3740.43424 0.00000 -2558.90689 0.00000 DYNA PRESS> 0.00000 -2086.90713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404800 UPDECI: Nonbond update at step 1404820 UPDECI: Nonbond update at step 1404840 UPDECI: Nonbond update at step 1404860 UPDECI: Nonbond update at step 1404880 DYNA> 1404900 2809.80000 -3793.70540 2026.52986 -5820.23526 297.01361 DYNA PROP> 21.30007 -3775.46233 2085.15329 18.24307 873.75356 DYNA INTERN> 656.12416 943.77081 0.00000 372.28372 288.40131 DYNA EXTERN> -1851.24322 -3698.00998 0.00000 -2531.56206 0.00000 DYNA PRESS> 0.00000 -582.50237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1404900 UPDECI: Nonbond update at step 1404920 UPDECI: Nonbond update at step 1404940 UPDECI: Nonbond update at step 1404960 UPDECI: Nonbond update at step 1404980 DYNA> 1405000 2810.00000 -3793.96914 2036.15798 -5830.12712 298.42473 DYNA PROP> 21.19902 -3775.25500 2094.48704 18.71414 1808.26242 DYNA INTERN> 670.75986 916.93658 0.00000 364.64578 306.84610 DYNA EXTERN> -1856.33408 -3677.62357 0.00000 -2555.35777 0.00000 DYNA PRESS> 0.00000 -1205.50828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2810.00000 -3795.04821 2036.79993 -5831.84814 298.51881 AVER PROP> 21.16806 -3775.65054 2094.99348 19.39767 2108.86090 AVER INTERN> 664.24986 944.60419 0.00000 378.69065 304.61839 AVER EXTERN> -1852.34503 -3728.20977 0.00000 -2543.45643 0.00000 AVER PRESS> 0.00000 -1405.90727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2810.00000 1.22831 24.80324 25.57808 3.63523 FLUC PROP> 0.22611 0.51976 24.13941 1.22100 742.02357 FLUC INTERN> 18.79851 21.21213 0.00000 9.89295 12.50711 FLUC EXTERN> 18.42355 18.08699 0.00000 7.44157 0.00000 FLUC PRESS> 0.00000 494.68238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.42675311E-04 -6.42675311E-04 E AT STEP 0 : -3775.3289 -3775.3289 CORR. COEFFICIENT : -0.35694412 -0.35694412 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1405000 2810.00000 -3793.96914 2036.15798 -5830.12712 298.42473 DYNA PROP> 21.19902 -3776.03046 2094.48704 17.93868 1808.26242 DYNA INTERN> 670.75986 916.93658 0.00000 364.64578 306.84610 DYNA EXTERN> -1856.33408 -3677.62357 0.00000 -2555.35777 0.00000 DYNA PRESS> 0.00000 -1205.50828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405000 UPDECI: Nonbond update at step 1405020 UPDECI: Nonbond update at step 1405040 UPDECI: Nonbond update at step 1405060 UPDECI: Nonbond update at step 1405080 DYNA> 1405100 2810.20000 -3795.47974 2036.69433 -5832.17407 298.50334 DYNA PROP> 21.14267 -3776.62650 2094.16188 18.85324 2677.29933 DYNA INTERN> 685.41855 926.79765 0.00000 378.92862 300.11828 DYNA EXTERN> -1833.45653 -3726.86023 0.00000 -2563.12041 0.00000 DYNA PRESS> 0.00000 -1784.86622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405100 UPDECI: Nonbond update at step 1405120 UPDECI: Nonbond update at step 1405140 UPDECI: Nonbond update at step 1405160 UPDECI: Nonbond update at step 1405180 DYNA> 1405200 2810.40000 -3798.43835 2042.00522 -5840.44357 299.28172 DYNA PROP> 20.63922 -3776.13760 2097.30268 22.30075 3223.01185 DYNA INTERN> 650.86644 939.98317 0.00000 369.01814 295.33682 DYNA EXTERN> -1824.63308 -3719.53612 0.00000 -2551.47894 0.00000 DYNA PRESS> 0.00000 -2148.67457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1405200 2810.40000 -3798.43835 2042.00522 -5840.44357 299.28172 DYNA PROP> 20.63922 -3779.02083 2097.30268 19.41752 3223.01185 DYNA INTERN> 650.86644 939.98317 0.00000 369.01814 295.33682 DYNA EXTERN> -1824.63308 -3719.53612 0.00000 -2551.47894 0.00000 DYNA PRESS> 0.00000 -2148.67457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405200 UPDECI: Nonbond update at step 1405220 UPDECI: Nonbond update at step 1405240 UPDECI: Nonbond update at step 1405260 UPDECI: Nonbond update at step 1405280 DYNA> 1405300 2810.60000 -3798.09699 2077.13943 -5875.23642 304.43108 DYNA PROP> 20.69636 -3776.03493 2132.85255 22.06207 1721.70198 DYNA INTERN> 645.59666 931.94259 0.00000 355.94922 310.84809 DYNA EXTERN> -1853.78450 -3720.54657 0.00000 -2545.24191 0.00000 DYNA PRESS> 0.00000 -1147.80132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405300 UPDECI: Nonbond update at step 1405320 UPDECI: Nonbond update at step 1405340 UPDECI: Nonbond update at step 1405360 UPDECI: Nonbond update at step 1405380 DYNA> 1405400 2810.80000 -3795.01281 2052.73765 -5847.75046 300.85469 DYNA PROP> 21.25304 -3776.45754 2110.89671 18.55527 2382.44803 DYNA INTERN> 649.05607 965.66540 0.00000 377.41976 304.17292 DYNA EXTERN> -1878.94110 -3706.11416 0.00000 -2559.00936 0.00000 DYNA PRESS> 0.00000 -1588.29869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1405400 2810.80000 -3795.01281 2052.73765 -5847.75046 300.85469 DYNA PROP> 21.25304 -3769.82301 2110.89671 25.18980 2382.44803 DYNA INTERN> 649.05607 965.66540 0.00000 377.41976 304.17292 DYNA EXTERN> -1878.94110 -3706.11416 0.00000 -2559.00936 0.00000 DYNA PRESS> 0.00000 -1588.29869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405400 UPDECI: Nonbond update at step 1405420 UPDECI: Nonbond update at step 1405440 UPDECI: Nonbond update at step 1405460 UPDECI: Nonbond update at step 1405480 DYNA> 1405500 2811.00000 -3797.06335 2048.13801 -5845.20135 300.18055 DYNA PROP> 20.98072 -3776.68974 2105.13382 20.37361 2311.64852 DYNA INTERN> 678.21510 941.79341 0.00000 374.44998 281.25716 DYNA EXTERN> -1831.51966 -3744.00029 0.00000 -2545.39706 0.00000 DYNA PRESS> 0.00000 -1541.09901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405500 UPDECI: Nonbond update at step 1405520 UPDECI: Nonbond update at step 1405540 UPDECI: Nonbond update at step 1405560 UPDECI: Nonbond update at step 1405580 DYNA> 1405600 2811.20000 -3796.76787 2089.02186 -5885.78973 306.17260 DYNA PROP> 20.98037 -3777.10183 2146.52638 19.66603 2148.95619 DYNA INTERN> 630.63491 949.14601 0.00000 385.05267 308.47757 DYNA EXTERN> -1862.13512 -3758.97423 0.00000 -2537.99154 0.00000 DYNA PRESS> 0.00000 -1432.63746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1405600 2811.20000 -3796.76787 2089.02186 -5885.78973 306.17260 DYNA PROP> 20.98037 -3773.94728 2146.52638 22.82059 2148.95619 DYNA INTERN> 630.63491 949.14601 0.00000 385.05267 308.47757 DYNA EXTERN> -1862.13512 -3758.97423 0.00000 -2537.99154 0.00000 DYNA PRESS> 0.00000 -1432.63746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405600 UPDECI: Nonbond update at step 1405620 UPDECI: Nonbond update at step 1405640 UPDECI: Nonbond update at step 1405660 UPDECI: Nonbond update at step 1405680 DYNA> 1405700 2811.40000 -3794.99432 2036.86201 -5831.85633 298.52791 DYNA PROP> 20.95791 -3776.21090 2095.14473 18.78341 2055.43454 DYNA INTERN> 639.75498 974.50168 0.00000 375.81793 324.67585 DYNA EXTERN> -1858.00622 -3757.08373 0.00000 -2531.51682 0.00000 DYNA PRESS> 0.00000 -1370.28969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405700 UPDECI: Nonbond update at step 1405720 UPDECI: Nonbond update at step 1405740 UPDECI: Nonbond update at step 1405760 UPDECI: Nonbond update at step 1405780 DYNA> 1405800 2811.60000 -3794.58696 2009.93248 -5804.51943 294.58105 DYNA PROP> 21.33188 -3776.31439 2068.93860 18.27257 1433.55771 DYNA INTERN> 673.43865 938.62011 0.00000 383.02310 288.15093 DYNA EXTERN> -1832.14963 -3714.92113 0.00000 -2540.68146 0.00000 DYNA PRESS> 0.00000 -955.70514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1405800 2811.60000 -3794.58696 2009.93248 -5804.51943 294.58105 DYNA PROP> 21.33188 -3775.99001 2068.93860 18.59695 1433.55771 DYNA INTERN> 673.43865 938.62011 0.00000 383.02310 288.15093 DYNA EXTERN> -1832.14963 -3714.92113 0.00000 -2540.68146 0.00000 DYNA PRESS> 0.00000 -955.70514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405800 UPDECI: Nonbond update at step 1405820 UPDECI: Nonbond update at step 1405840 UPDECI: Nonbond update at step 1405860 UPDECI: Nonbond update at step 1405880 DYNA> 1405900 2811.80000 -3797.05604 2080.48847 -5877.54452 304.92192 DYNA PROP> 20.85173 -3776.50640 2137.73655 20.54964 2565.82688 DYNA INTERN> 659.00624 943.03300 0.00000 378.88545 279.86584 DYNA EXTERN> -1842.42720 -3748.48457 0.00000 -2547.42326 0.00000 DYNA PRESS> 0.00000 -1710.55126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1405900 UPDECI: Nonbond update at step 1405920 UPDECI: Nonbond update at step 1405940 UPDECI: Nonbond update at step 1405960 UPDECI: Nonbond update at step 1405980 DYNA> 1406000 2812.00000 -3795.38244 2048.50459 -5843.88703 300.23428 DYNA PROP> 21.35477 -3776.87025 2107.75632 18.51219 674.49853 DYNA INTERN> 659.47946 934.20400 0.00000 381.57264 316.03477 DYNA EXTERN> -1858.39613 -3723.52357 0.00000 -2553.25818 0.00000 DYNA PRESS> 0.00000 -449.66568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2812.00000 -3795.66047 2038.41296 -5834.07343 298.75522 AVER PROP> 21.11400 -3776.36058 2096.29951 19.29989 2090.30547 AVER INTERN> 661.83776 940.58793 0.00000 376.42317 304.56520 AVER EXTERN> -1847.09094 -3723.24454 0.00000 -2547.15200 0.00000 AVER PRESS> 0.00000 -1393.53698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2812.00000 1.09938 24.36507 25.07258 3.57101 FLUC PROP> 0.21044 0.36167 23.75031 1.13467 746.03588 FLUC INTERN> 18.17825 21.29180 0.00000 12.67134 11.87091 FLUC EXTERN> 20.88564 19.20618 0.00000 10.01507 0.00000 FLUC PRESS> 0.00000 497.35726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.39780921E-04 -2.39780921E-04 E AT STEP 0 : -3776.2406 -3776.2406 CORR. COEFFICIENT : -0.19138857 -0.19138857 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1406000 2812.00000 -3795.38244 2048.50459 -5843.88703 300.23428 DYNA PROP> 21.35477 -3764.50638 2107.75632 30.87606 674.49853 DYNA INTERN> 659.47946 934.20400 0.00000 381.57264 316.03477 DYNA EXTERN> -1858.39613 -3723.52357 0.00000 -2553.25818 0.00000 DYNA PRESS> 0.00000 -449.66568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406000 UPDECI: Nonbond update at step 1406020 UPDECI: Nonbond update at step 1406040 UPDECI: Nonbond update at step 1406060 UPDECI: Nonbond update at step 1406080 DYNA> 1406100 2812.20000 -3797.14841 2066.89880 -5864.04721 302.93018 DYNA PROP> 21.05353 -3776.62305 2123.95224 20.52536 2273.30313 DYNA INTERN> 661.98691 916.08352 0.00000 372.18746 301.68253 DYNA EXTERN> -1829.88402 -3724.30688 0.00000 -2561.79672 0.00000 DYNA PRESS> 0.00000 -1515.53542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406100 UPDECI: Nonbond update at step 1406120 UPDECI: Nonbond update at step 1406140 UPDECI: Nonbond update at step 1406160 UPDECI: Nonbond update at step 1406180 DYNA> 1406200 2812.40000 -3796.81063 2045.35079 -5842.16142 299.77205 DYNA PROP> 20.90175 -3776.27578 2102.73149 20.53485 3224.58198 DYNA INTERN> 649.37514 956.09677 0.00000 398.25889 309.51739 DYNA EXTERN> -1849.35877 -3739.64442 0.00000 -2566.40642 0.00000 DYNA PRESS> 0.00000 -2149.72132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1406200 2812.40000 -3796.81063 2045.35079 -5842.16142 299.77205 DYNA PROP> 20.90175 -3780.91100 2102.73149 15.89963 3224.58198 DYNA INTERN> 649.37514 956.09677 0.00000 398.25889 309.51739 DYNA EXTERN> -1849.35877 -3739.64442 0.00000 -2566.40642 0.00000 DYNA PRESS> 0.00000 -2149.72132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406200 UPDECI: Nonbond update at step 1406220 UPDECI: Nonbond update at step 1406240 UPDECI: Nonbond update at step 1406260 UPDECI: Nonbond update at step 1406280 DYNA> 1406300 2812.60000 -3795.77954 2049.56431 -5845.34385 300.38960 DYNA PROP> 21.18677 -3776.39748 2108.27747 19.38206 1512.73657 DYNA INTERN> 663.20213 929.64415 0.00000 379.15029 293.91125 DYNA EXTERN> -1809.28308 -3747.68234 0.00000 -2554.28625 0.00000 DYNA PRESS> 0.00000 -1008.49105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406300 UPDECI: Nonbond update at step 1406320 UPDECI: Nonbond update at step 1406340 UPDECI: Nonbond update at step 1406360 UPDECI: Nonbond update at step 1406380 DYNA> 1406400 2812.80000 -3794.84977 2026.41900 -5821.26877 296.99736 DYNA PROP> 21.23503 -3775.53479 2085.25390 19.31498 2457.73268 DYNA INTERN> 670.50608 932.51000 0.00000 393.98585 309.19583 DYNA EXTERN> -1850.20345 -3726.09056 0.00000 -2551.17251 0.00000 DYNA PRESS> 0.00000 -1638.48845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1406400 2812.80000 -3794.84977 2026.41900 -5821.26877 296.99736 DYNA PROP> 21.23503 -3769.10068 2085.25390 25.74909 2457.73268 DYNA INTERN> 670.50608 932.51000 0.00000 393.98585 309.19583 DYNA EXTERN> -1850.20345 -3726.09056 0.00000 -2551.17251 0.00000 DYNA PRESS> 0.00000 -1638.48845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406400 UPDECI: Nonbond update at step 1406420 UPDECI: Nonbond update at step 1406440 UPDECI: Nonbond update at step 1406460 UPDECI: Nonbond update at step 1406480 DYNA> 1406500 2813.00000 -3795.58892 2054.31871 -5849.90763 301.08641 DYNA PROP> 21.29239 -3775.23361 2112.86181 20.35532 1009.26828 DYNA INTERN> 652.28125 940.98715 0.00000 377.07976 297.03030 DYNA EXTERN> -1837.23152 -3735.85360 0.00000 -2544.20098 0.00000 DYNA PRESS> 0.00000 -672.84552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406500 UPDECI: Nonbond update at step 1406520 UPDECI: Nonbond update at step 1406540 UPDECI: Nonbond update at step 1406560 UPDECI: Nonbond update at step 1406580 DYNA> 1406600 2813.20000 -3795.39913 2033.38866 -5828.78779 298.01885 DYNA PROP> 21.28299 -3775.51154 2092.36726 19.88759 1780.17767 DYNA INTERN> 650.41970 964.74609 0.00000 372.45410 277.76084 DYNA EXTERN> -1859.48404 -3667.90777 0.00000 -2566.77671 0.00000 DYNA PRESS> 0.00000 -1186.78511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1406600 2813.20000 -3795.39913 2033.38866 -5828.78779 298.01885 DYNA PROP> 21.28299 -3774.56822 2092.36726 20.83091 1780.17767 DYNA INTERN> 650.41970 964.74609 0.00000 372.45410 277.76084 DYNA EXTERN> -1859.48404 -3667.90777 0.00000 -2566.77671 0.00000 DYNA PRESS> 0.00000 -1186.78511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406600 UPDECI: Nonbond update at step 1406620 UPDECI: Nonbond update at step 1406640 UPDECI: Nonbond update at step 1406660 UPDECI: Nonbond update at step 1406680 DYNA> 1406700 2813.40000 -3795.37506 2027.77943 -5823.15449 297.19675 DYNA PROP> 21.27865 -3775.38048 2087.22605 19.99459 2316.24791 DYNA INTERN> 668.96748 912.07354 0.00000 393.24158 305.79707 DYNA EXTERN> -1823.37338 -3720.10773 0.00000 -2559.75305 0.00000 DYNA PRESS> 0.00000 -1544.16527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406700 UPDECI: Nonbond update at step 1406720 UPDECI: Nonbond update at step 1406740 UPDECI: Nonbond update at step 1406760 UPDECI: Nonbond update at step 1406780 DYNA> 1406800 2813.60000 -3795.18042 2036.59980 -5831.78023 298.48948 DYNA PROP> 21.50402 -3776.19382 2096.83692 18.98660 2521.80169 DYNA INTERN> 668.20332 939.28415 0.00000 374.13452 294.39945 DYNA EXTERN> -1830.97711 -3704.65011 0.00000 -2572.17444 0.00000 DYNA PRESS> 0.00000 -1681.20113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1406800 2813.60000 -3795.18042 2036.59980 -5831.78023 298.48948 DYNA PROP> 21.50402 -3781.25895 2096.83692 13.92148 2521.80169 DYNA INTERN> 668.20332 939.28415 0.00000 374.13452 294.39945 DYNA EXTERN> -1830.97711 -3704.65011 0.00000 -2572.17444 0.00000 DYNA PRESS> 0.00000 -1681.20113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406800 UPDECI: Nonbond update at step 1406820 UPDECI: Nonbond update at step 1406840 UPDECI: Nonbond update at step 1406860 UPDECI: Nonbond update at step 1406880 DYNA> 1406900 2813.80000 -3794.83349 2008.17417 -5803.00766 294.32335 DYNA PROP> 21.57394 -3776.12684 2068.41950 18.70665 1522.47806 DYNA INTERN> 694.71782 905.67879 0.00000 364.74940 284.90822 DYNA EXTERN> -1807.84036 -3688.53891 0.00000 -2556.68261 0.00000 DYNA PRESS> 0.00000 -1014.98537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1406900 UPDECI: Nonbond update at step 1406920 UPDECI: Nonbond update at step 1406940 UPDECI: Nonbond update at step 1406960 UPDECI: Nonbond update at step 1406980 DYNA> 1407000 2814.00000 -3796.48517 2041.48805 -5837.97322 299.20592 DYNA PROP> 20.91479 -3775.22936 2098.74913 21.25581 2274.37536 DYNA INTERN> 640.78159 964.02192 0.00000 364.56309 287.93786 DYNA EXTERN> -1860.26272 -3678.16226 0.00000 -2556.85270 0.00000 DYNA PRESS> 0.00000 -1516.25024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2814.00000 -3795.51534 2034.23218 -5829.74753 298.14248 AVER PROP> 21.25457 -3775.91129 2093.05034 19.60405 2106.19266 AVER INTERN> 665.18440 941.16813 0.00000 379.35154 297.04490 AVER EXTERN> -1838.39679 -3714.97061 0.00000 -2559.12910 0.00000 AVER PRESS> 0.00000 -1404.12844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2814.00000 1.16660 24.15770 24.78064 3.54062 FLUC PROP> 0.22470 0.58380 23.55165 1.17596 723.04143 FLUC INTERN> 16.93323 19.52363 0.00000 12.33191 12.26238 FLUC EXTERN> 20.36650 21.18385 0.00000 7.75812 0.00000 FLUC PRESS> 0.00000 482.02762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22188173E-03 1.22188173E-03 E AT STEP 0 : -3776.5228 -3776.5228 CORR. COEFFICIENT : 0.60419247 0.60419247 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1407000 2814.00000 -3796.48517 2041.48805 -5837.97322 299.20592 DYNA PROP> 20.91479 -3775.35677 2098.74913 21.12841 2274.37536 DYNA INTERN> 640.78159 964.02192 0.00000 364.56309 287.93786 DYNA EXTERN> -1860.26272 -3678.16226 0.00000 -2556.85270 0.00000 DYNA PRESS> 0.00000 -1516.25024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407000 UPDECI: Nonbond update at step 1407020 UPDECI: Nonbond update at step 1407040 UPDECI: Nonbond update at step 1407060 UPDECI: Nonbond update at step 1407080 DYNA> 1407100 2814.20000 -3796.91746 2107.58488 -5904.50234 308.89324 DYNA PROP> 21.06838 -3775.00495 2164.75352 21.91251 2303.30000 DYNA INTERN> 658.73684 885.19289 0.00000 353.12861 278.04842 DYNA EXTERN> -1819.79354 -3714.43144 0.00000 -2545.38412 0.00000 DYNA PRESS> 0.00000 -1535.53333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407100 UPDECI: Nonbond update at step 1407120 UPDECI: Nonbond update at step 1407140 UPDECI: Nonbond update at step 1407160 UPDECI: Nonbond update at step 1407180 DYNA> 1407200 2814.40000 -3794.97967 2059.79153 -5854.77121 301.88852 DYNA PROP> 21.14578 -3775.51957 2118.33056 19.46010 2776.46752 DYNA INTERN> 651.39833 936.48199 0.00000 365.34531 307.30637 DYNA EXTERN> -1870.91513 -3694.79601 0.00000 -2549.59207 0.00000 DYNA PRESS> 0.00000 -1850.97835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1407200 2814.40000 -3794.97967 2059.79153 -5854.77121 301.88852 DYNA PROP> 21.14578 -3772.53790 2118.33056 22.44178 2776.46752 DYNA INTERN> 651.39833 936.48199 0.00000 365.34531 307.30637 DYNA EXTERN> -1870.91513 -3694.79601 0.00000 -2549.59207 0.00000 DYNA PRESS> 0.00000 -1850.97835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407200 UPDECI: Nonbond update at step 1407220 UPDECI: Nonbond update at step 1407240 UPDECI: Nonbond update at step 1407260 UPDECI: Nonbond update at step 1407280 DYNA> 1407300 2814.60000 -3792.82832 2013.24088 -5806.06920 295.06594 DYNA PROP> 21.53486 -3775.19114 2073.72868 17.63718 814.11006 DYNA INTERN> 668.40700 976.38879 0.00000 370.32667 314.53709 DYNA EXTERN> -1902.68708 -3673.80713 0.00000 -2559.23454 0.00000 DYNA PRESS> 0.00000 -542.74004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407300 UPDECI: Nonbond update at step 1407320 UPDECI: Nonbond update at step 1407340 UPDECI: Nonbond update at step 1407360 UPDECI: Nonbond update at step 1407380 DYNA> 1407400 2814.80000 -3793.67391 2042.88738 -5836.56130 299.41101 DYNA PROP> 21.42541 -3774.93460 2102.51368 18.73932 1976.24907 DYNA INTERN> 676.50945 941.65842 0.00000 363.81092 266.35168 DYNA EXTERN> -1831.51854 -3709.48918 0.00000 -2543.88405 0.00000 DYNA PRESS> 0.00000 -1317.49938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1407400 2814.80000 -3793.67391 2042.88738 -5836.56130 299.41101 DYNA PROP> 21.42541 -3770.11043 2102.51368 23.56348 1976.24907 DYNA INTERN> 676.50945 941.65842 0.00000 363.81092 266.35168 DYNA EXTERN> -1831.51854 -3709.48918 0.00000 -2543.88405 0.00000 DYNA PRESS> 0.00000 -1317.49938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407400 UPDECI: Nonbond update at step 1407420 UPDECI: Nonbond update at step 1407440 UPDECI: Nonbond update at step 1407460 UPDECI: Nonbond update at step 1407480 DYNA> 1407500 2815.00000 -3794.77624 2024.25334 -5819.02958 296.67995 DYNA PROP> 21.25314 -3775.28649 2082.65409 19.48975 1173.33268 DYNA INTERN> 660.77646 939.95284 0.00000 373.82741 307.55371 DYNA EXTERN> -1840.79568 -3722.65216 0.00000 -2537.69216 0.00000 DYNA PRESS> 0.00000 -782.22179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407500 UPDECI: Nonbond update at step 1407520 UPDECI: Nonbond update at step 1407540 UPDECI: Nonbond update at step 1407560 UPDECI: Nonbond update at step 1407580 DYNA> 1407600 2815.20000 -3796.25902 2042.93026 -5839.18928 299.41729 DYNA PROP> 21.25947 -3775.94632 2101.03999 20.31270 1930.43846 DYNA INTERN> 657.22712 947.22470 0.00000 355.04797 303.63178 DYNA EXTERN> -1847.33696 -3699.44120 0.00000 -2555.54270 0.00000 DYNA PRESS> 0.00000 -1286.95897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1407600 2815.20000 -3796.25902 2042.93026 -5839.18928 299.41729 DYNA PROP> 21.25947 -3776.12300 2101.03999 20.13602 1930.43846 DYNA INTERN> 657.22712 947.22470 0.00000 355.04797 303.63178 DYNA EXTERN> -1847.33696 -3699.44120 0.00000 -2555.54270 0.00000 DYNA PRESS> 0.00000 -1286.95897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407600 UPDECI: Nonbond update at step 1407620 UPDECI: Nonbond update at step 1407640 UPDECI: Nonbond update at step 1407660 UPDECI: Nonbond update at step 1407680 DYNA> 1407700 2815.40000 -3795.65142 2032.48756 -5828.13898 297.88678 DYNA PROP> 21.43799 -3775.36338 2091.79398 20.28804 1912.51578 DYNA INTERN> 646.54315 958.25656 0.00000 372.27205 300.53948 DYNA EXTERN> -1853.65653 -3687.64285 0.00000 -2564.45084 0.00000 DYNA PRESS> 0.00000 -1275.01052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407700 UPDECI: Nonbond update at step 1407720 UPDECI: Nonbond update at step 1407740 UPDECI: Nonbond update at step 1407760 UPDECI: Nonbond update at step 1407780 DYNA> 1407800 2815.60000 -3796.82882 2091.49666 -5888.32549 306.53531 DYNA PROP> 21.13578 -3775.55077 2149.72227 21.27806 1460.56557 DYNA INTERN> 639.40727 947.57971 0.00000 366.18316 293.83318 DYNA EXTERN> -1863.16479 -3693.50538 0.00000 -2578.65863 0.00000 DYNA PRESS> 0.00000 -973.71038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1407800 2815.60000 -3796.82882 2091.49666 -5888.32549 306.53531 DYNA PROP> 21.13578 -3780.34607 2149.72227 16.48276 1460.56557 DYNA INTERN> 639.40727 947.57971 0.00000 366.18316 293.83318 DYNA EXTERN> -1863.16479 -3693.50538 0.00000 -2578.65863 0.00000 DYNA PRESS> 0.00000 -973.71038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407800 UPDECI: Nonbond update at step 1407820 UPDECI: Nonbond update at step 1407840 UPDECI: Nonbond update at step 1407860 UPDECI: Nonbond update at step 1407880 DYNA> 1407900 2815.80000 -3795.67587 1995.76559 -5791.44146 292.50471 DYNA PROP> 21.41597 -3775.29628 2054.78120 20.37959 3787.61967 DYNA INTERN> 690.94447 932.51450 0.00000 400.74759 304.73809 DYNA EXTERN> -1849.56480 -3706.70261 0.00000 -2564.11870 0.00000 DYNA PRESS> 0.00000 -2525.07978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1407900 UPDECI: Nonbond update at step 1407920 UPDECI: Nonbond update at step 1407940 UPDECI: Nonbond update at step 1407960 UPDECI: Nonbond update at step 1407980 DYNA> 1408000 2816.00000 -3792.32870 1998.30288 -5790.63159 292.87658 DYNA PROP> 21.42017 -3773.79431 2059.04542 18.53440 2593.93701 DYNA INTERN> 691.93477 948.97464 0.00000 352.53924 302.55366 DYNA EXTERN> -1827.73334 -3711.96075 0.00000 -2546.93981 0.00000 DYNA PRESS> 0.00000 -1729.29134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2816.00000 -3794.92147 2035.25537 -5830.17684 298.29244 AVER PROP> 21.32482 -3775.23572 2094.31791 19.68575 2150.28122 AVER INTERN> 668.17637 938.76788 0.00000 369.27947 299.60381 AVER EXTERN> -1849.41836 -3701.03721 0.00000 -2555.54880 0.00000 AVER PRESS> 0.00000 -1433.52081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2816.00000 1.09570 23.30950 23.95676 3.41630 FLUC PROP> 0.21133 0.47032 22.70292 1.08577 828.11233 FLUC INTERN> 17.14102 19.15768 0.00000 12.32843 11.68009 FLUC EXTERN> 19.62138 16.67283 0.00000 10.41019 0.00000 FLUC PRESS> 0.00000 552.07489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45115294E-04 1.45115294E-04 E AT STEP 0 : -3775.3084 -3775.3084 CORR. COEFFICIENT : 8.90697215E-02 8.90697215E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1408000 2816.00000 -3792.32870 1998.30288 -5790.63159 292.87658 DYNA PROP> 21.42017 -3767.69385 2059.04542 24.63486 2593.93701 DYNA INTERN> 691.93477 948.97464 0.00000 352.53924 302.55366 DYNA EXTERN> -1827.73334 -3711.96075 0.00000 -2546.93981 0.00000 DYNA PRESS> 0.00000 -1729.29134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408000 UPDECI: Nonbond update at step 1408020 UPDECI: Nonbond update at step 1408040 UPDECI: Nonbond update at step 1408060 UPDECI: Nonbond update at step 1408080 DYNA> 1408100 2816.20000 -3792.69174 2033.98800 -5826.67974 298.10669 DYNA PROP> 21.48367 -3773.76210 2094.09033 18.92963 2207.75280 DYNA INTERN> 671.35907 952.11620 0.00000 382.39134 296.75809 DYNA EXTERN> -1840.75689 -3739.68842 0.00000 -2548.85912 0.00000 DYNA PRESS> 0.00000 -1471.83520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408100 UPDECI: Nonbond update at step 1408120 UPDECI: Nonbond update at step 1408140 UPDECI: Nonbond update at step 1408160 UPDECI: Nonbond update at step 1408180 DYNA> 1408200 2816.40000 -3793.42969 2041.54482 -5834.97450 299.21424 DYNA PROP> 21.20579 -3773.44735 2100.19354 19.98234 580.83970 DYNA INTERN> 653.48419 920.31236 0.00000 391.88303 291.61027 DYNA EXTERN> -1818.60746 -3725.90742 0.00000 -2547.74948 0.00000 DYNA PRESS> 0.00000 -387.22647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1408200 2816.40000 -3793.42969 2041.54482 -5834.97450 299.21424 DYNA PROP> 21.20579 -3781.39135 2100.19354 12.03833 580.83970 DYNA INTERN> 653.48419 920.31236 0.00000 391.88303 291.61027 DYNA EXTERN> -1818.60746 -3725.90742 0.00000 -2547.74948 0.00000 DYNA PRESS> 0.00000 -387.22647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408200 UPDECI: Nonbond update at step 1408220 UPDECI: Nonbond update at step 1408240 UPDECI: Nonbond update at step 1408260 UPDECI: Nonbond update at step 1408280 DYNA> 1408300 2816.60000 -3790.70054 2023.55234 -5814.25289 296.57721 DYNA PROP> 21.35995 -3772.17966 2083.00711 18.52088 2549.06593 DYNA INTERN> 677.02543 966.26123 0.00000 375.61873 300.99372 DYNA EXTERN> -1878.75787 -3707.39104 0.00000 -2548.00308 0.00000 DYNA PRESS> 0.00000 -1699.37728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408300 UPDECI: Nonbond update at step 1408320 UPDECI: Nonbond update at step 1408340 UPDECI: Nonbond update at step 1408360 UPDECI: Nonbond update at step 1408380 DYNA> 1408400 2816.80000 -3791.13232 2038.16411 -5829.29643 298.71875 DYNA PROP> 21.34172 -3771.87181 2097.99579 19.26051 2218.66017 DYNA INTERN> 662.71583 953.67452 0.00000 340.90969 319.57690 DYNA EXTERN> -1804.71134 -3769.37572 0.00000 -2532.08632 0.00000 DYNA PRESS> 0.00000 -1479.10678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1408400 2816.80000 -3791.13232 2038.16411 -5829.29643 298.71875 DYNA PROP> 21.34172 -3774.24335 2097.99579 16.88897 2218.66017 DYNA INTERN> 662.71583 953.67452 0.00000 340.90969 319.57690 DYNA EXTERN> -1804.71134 -3769.37572 0.00000 -2532.08632 0.00000 DYNA PRESS> 0.00000 -1479.10678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408400 UPDECI: Nonbond update at step 1408420 UPDECI: Nonbond update at step 1408440 UPDECI: Nonbond update at step 1408460 UPDECI: Nonbond update at step 1408480 DYNA> 1408500 2817.00000 -3792.35835 2038.03793 -5830.39628 298.70026 DYNA PROP> 21.18190 -3772.33156 2096.93727 20.02679 2995.36517 DYNA INTERN> 660.47197 954.13709 0.00000 380.47550 303.99753 DYNA EXTERN> -1889.06222 -3700.12447 0.00000 -2540.29169 0.00000 DYNA PRESS> 0.00000 -1996.91011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408500 UPDECI: Nonbond update at step 1408520 UPDECI: Nonbond update at step 1408540 UPDECI: Nonbond update at step 1408560 UPDECI: Nonbond update at step 1408580 DYNA> 1408600 2817.20000 -3793.61853 2031.45591 -5825.07444 297.73558 DYNA PROP> 21.17382 -3772.59921 2089.88298 21.01932 1773.70880 DYNA INTERN> 635.27730 965.39089 0.00000 369.30933 316.12571 DYNA EXTERN> -1819.97777 -3743.15129 0.00000 -2548.04861 0.00000 DYNA PRESS> 0.00000 -1182.47254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1408600 2817.20000 -3793.61853 2031.45591 -5825.07444 297.73558 DYNA PROP> 21.17382 -3770.82944 2089.88298 22.78909 1773.70880 DYNA INTERN> 635.27730 965.39089 0.00000 369.30933 316.12571 DYNA EXTERN> -1819.97777 -3743.15129 0.00000 -2548.04861 0.00000 DYNA PRESS> 0.00000 -1182.47254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408600 UPDECI: Nonbond update at step 1408620 UPDECI: Nonbond update at step 1408640 UPDECI: Nonbond update at step 1408660 UPDECI: Nonbond update at step 1408680 DYNA> 1408700 2817.40000 -3790.99330 1996.04056 -5787.03386 292.54501 DYNA PROP> 21.86585 -3773.50128 2058.00070 17.49202 2292.67566 DYNA INTERN> 715.16350 981.04074 0.00000 359.29569 289.37725 DYNA EXTERN> -1865.66698 -3709.34849 0.00000 -2556.89557 0.00000 DYNA PRESS> 0.00000 -1528.45044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408700 UPDECI: Nonbond update at step 1408720 UPDECI: Nonbond update at step 1408740 UPDECI: Nonbond update at step 1408760 UPDECI: Nonbond update at step 1408780 DYNA> 1408800 2817.60000 -3794.60285 2067.23851 -5861.84136 302.97997 DYNA PROP> 21.31658 -3773.34153 2125.75593 21.26132 2170.46643 DYNA INTERN> 667.08738 940.77850 0.00000 352.30592 287.63972 DYNA EXTERN> -1841.99650 -3711.46315 0.00000 -2556.19324 0.00000 DYNA PRESS> 0.00000 -1446.97762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1408800 2817.60000 -3794.60285 2067.23851 -5861.84136 302.97997 DYNA PROP> 21.31658 -3770.74490 2125.75593 23.85795 2170.46643 DYNA INTERN> 667.08738 940.77850 0.00000 352.30592 287.63972 DYNA EXTERN> -1841.99650 -3711.46315 0.00000 -2556.19324 0.00000 DYNA PRESS> 0.00000 -1446.97762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408800 UPDECI: Nonbond update at step 1408820 UPDECI: Nonbond update at step 1408840 UPDECI: Nonbond update at step 1408860 UPDECI: Nonbond update at step 1408880 DYNA> 1408900 2817.80000 -3792.19095 2055.74211 -5847.93306 301.29503 DYNA PROP> 21.69575 -3774.05633 2116.68049 18.13462 1341.67776 DYNA INTERN> 668.89700 924.64730 0.00000 382.23918 302.95162 DYNA EXTERN> -1841.31460 -3730.87969 0.00000 -2554.47386 0.00000 DYNA PRESS> 0.00000 -894.45184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1408900 UPDECI: Nonbond update at step 1408920 UPDECI: Nonbond update at step 1408940 UPDECI: Nonbond update at step 1408960 UPDECI: Nonbond update at step 1408980 DYNA> 1409000 2818.00000 -3792.14116 1986.66638 -5778.80754 291.17111 DYNA PROP> 21.75333 -3773.68633 2047.07456 18.45483 1660.48274 DYNA INTERN> 667.95375 995.80082 0.00000 382.33697 315.26335 DYNA EXTERN> -1865.29655 -3706.50317 0.00000 -2568.36271 0.00000 DYNA PRESS> 0.00000 -1106.98849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2818.00000 -3792.70952 2039.07593 -5831.78545 298.85239 AVER PROP> 21.37558 -3772.91898 2098.44908 19.79053 2027.12058 AVER INTERN> 669.81831 944.27699 0.00000 372.29719 299.02577 AVER EXTERN> -1838.99342 -3729.37292 0.00000 -2548.83738 0.00000 AVER PRESS> 0.00000 -1351.41372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2818.00000 1.35212 25.76311 26.55721 3.77591 FLUC PROP> 0.21960 0.80088 25.20875 1.15153 728.80811 FLUC INTERN> 17.41683 22.26581 0.00000 12.97885 12.38852 FLUC EXTERN> 20.12732 21.92667 0.00000 9.84042 0.00000 FLUC PRESS> 0.00000 485.87207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.58283954E-04 -5.58283954E-04 E AT STEP 0 : -3772.6396 -3772.6396 CORR. COEFFICIENT : -0.20123310 -0.20123310 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1409000 2818.00000 -3792.14116 1986.66638 -5778.80754 291.17111 DYNA PROP> 21.75333 -3769.31424 2047.07456 22.82691 1660.48274 DYNA INTERN> 667.95375 995.80082 0.00000 382.33697 315.26335 DYNA EXTERN> -1865.29655 -3706.50317 0.00000 -2568.36271 0.00000 DYNA PRESS> 0.00000 -1106.98849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409000 UPDECI: Nonbond update at step 1409020 UPDECI: Nonbond update at step 1409040 UPDECI: Nonbond update at step 1409060 UPDECI: Nonbond update at step 1409080 DYNA> 1409100 2818.20000 -3791.12655 2000.79747 -5791.92402 293.24220 DYNA PROP> 21.88952 -3773.38879 2061.83679 17.73776 3526.87609 DYNA INTERN> 723.94514 922.75039 0.00000 389.70222 304.76056 DYNA EXTERN> -1878.71039 -3692.24176 0.00000 -2562.13018 0.00000 DYNA PRESS> 0.00000 -2351.25073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409100 UPDECI: Nonbond update at step 1409120 UPDECI: Nonbond update at step 1409140 UPDECI: Nonbond update at step 1409160 UPDECI: Nonbond update at step 1409180 DYNA> 1409200 2818.40000 -3791.66898 1979.46891 -5771.13789 290.11623 DYNA PROP> 21.47990 -3774.39329 2040.26891 17.27569 1457.75374 DYNA INTERN> 661.71505 966.19458 0.00000 383.73036 320.79218 DYNA EXTERN> -1857.72684 -3677.37103 0.00000 -2568.47219 0.00000 DYNA PRESS> 0.00000 -971.83583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1409200 2818.40000 -3791.66898 1979.46891 -5771.13789 290.11623 DYNA PROP> 21.47990 -3777.87398 2040.26891 13.79500 1457.75374 DYNA INTERN> 661.71505 966.19458 0.00000 383.73036 320.79218 DYNA EXTERN> -1857.72684 -3677.37103 0.00000 -2568.47219 0.00000 DYNA PRESS> 0.00000 -971.83583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409200 UPDECI: Nonbond update at step 1409220 UPDECI: Nonbond update at step 1409240 UPDECI: Nonbond update at step 1409260 UPDECI: Nonbond update at step 1409280 DYNA> 1409300 2818.60000 -3793.44831 2040.97454 -5834.42285 299.13066 DYNA PROP> 21.08080 -3773.80152 2099.69807 19.64679 3053.34220 DYNA INTERN> 688.82113 936.42977 0.00000 378.65765 288.63812 DYNA EXTERN> -1827.86559 -3735.26159 0.00000 -2563.84233 0.00000 DYNA PRESS> 0.00000 -2035.56147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409300 UPDECI: Nonbond update at step 1409320 UPDECI: Nonbond update at step 1409340 UPDECI: Nonbond update at step 1409360 UPDECI: Nonbond update at step 1409380 DYNA> 1409400 2818.80000 -3793.65784 2058.31131 -5851.96915 301.67158 DYNA PROP> 20.88922 -3772.30878 2115.27317 21.34906 1221.86638 DYNA INTERN> 653.11060 924.35379 0.00000 361.51848 314.66014 DYNA EXTERN> -1845.01915 -3700.82393 0.00000 -2559.76908 0.00000 DYNA PRESS> 0.00000 -814.57759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1409400 2818.80000 -3793.65784 2058.31131 -5851.96915 301.67158 DYNA PROP> 20.88922 -3777.34664 2115.27317 16.31120 1221.86638 DYNA INTERN> 653.11060 924.35379 0.00000 361.51848 314.66014 DYNA EXTERN> -1845.01915 -3700.82393 0.00000 -2559.76908 0.00000 DYNA PRESS> 0.00000 -814.57759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409400 UPDECI: Nonbond update at step 1409420 UPDECI: Nonbond update at step 1409440 UPDECI: Nonbond update at step 1409460 UPDECI: Nonbond update at step 1409480 DYNA> 1409500 2819.00000 -3789.42584 2015.31856 -5804.74440 295.37045 DYNA PROP> 21.76483 -3771.44439 2076.63608 17.98145 1030.26682 DYNA INTERN> 681.96984 932.84849 0.00000 387.44285 288.49544 DYNA EXTERN> -1866.27428 -3684.53590 0.00000 -2544.69083 0.00000 DYNA PRESS> 0.00000 -686.84455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409500 UPDECI: Nonbond update at step 1409520 UPDECI: Nonbond update at step 1409540 UPDECI: Nonbond update at step 1409560 UPDECI: Nonbond update at step 1409580 DYNA> 1409600 2819.20000 -3792.34626 2034.41297 -5826.75923 298.16897 DYNA PROP> 21.23889 -3771.17295 2092.83495 21.17331 2591.29889 DYNA INTERN> 688.00396 945.40573 0.00000 346.37747 302.63608 DYNA EXTERN> -1870.62865 -3702.93891 0.00000 -2535.61491 0.00000 DYNA PRESS> 0.00000 -1727.53259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1409600 2819.20000 -3792.34626 2034.41297 -5826.75923 298.16897 DYNA PROP> 21.23889 -3776.90245 2092.83495 15.44382 2591.29889 DYNA INTERN> 688.00396 945.40573 0.00000 346.37747 302.63608 DYNA EXTERN> -1870.62865 -3702.93891 0.00000 -2535.61491 0.00000 DYNA PRESS> 0.00000 -1727.53259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409600 UPDECI: Nonbond update at step 1409620 UPDECI: Nonbond update at step 1409640 UPDECI: Nonbond update at step 1409660 UPDECI: Nonbond update at step 1409680 DYNA> 1409700 2819.40000 -3790.73335 2041.45594 -5832.18929 299.20121 DYNA PROP> 21.42894 -3771.39478 2101.70519 19.33856 2570.83857 DYNA INTERN> 666.97152 944.36393 0.00000 364.79415 306.06940 DYNA EXTERN> -1853.11001 -3719.70289 0.00000 -2541.57539 0.00000 DYNA PRESS> 0.00000 -1713.89238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409700 UPDECI: Nonbond update at step 1409720 UPDECI: Nonbond update at step 1409740 UPDECI: Nonbond update at step 1409760 UPDECI: Nonbond update at step 1409780 DYNA> 1409800 2819.60000 -3790.64179 2029.99055 -5820.63234 297.52081 DYNA PROP> 21.16328 -3771.23144 2089.36068 19.41035 2071.48690 DYNA INTERN> 657.81736 927.60105 0.00000 388.28247 303.76285 DYNA EXTERN> -1835.92772 -3707.23459 0.00000 -2554.93376 0.00000 DYNA PRESS> 0.00000 -1380.99127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1409800 2819.60000 -3790.64179 2029.99055 -5820.63234 297.52081 DYNA PROP> 21.16328 -3766.53915 2089.36068 24.10264 2071.48690 DYNA INTERN> 657.81736 927.60105 0.00000 388.28247 303.76285 DYNA EXTERN> -1835.92772 -3707.23459 0.00000 -2554.93376 0.00000 DYNA PRESS> 0.00000 -1380.99127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409800 UPDECI: Nonbond update at step 1409820 UPDECI: Nonbond update at step 1409840 UPDECI: Nonbond update at step 1409860 UPDECI: Nonbond update at step 1409880 DYNA> 1409900 2819.80000 -3791.35988 2051.58681 -5842.94669 300.68602 DYNA PROP> 21.40456 -3771.82239 2111.06802 19.53749 1857.82405 DYNA INTERN> 664.18522 927.11314 0.00000 376.91274 307.85972 DYNA EXTERN> -1841.87132 -3718.34008 0.00000 -2558.80611 0.00000 DYNA PRESS> 0.00000 -1238.54937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1409900 UPDECI: Nonbond update at step 1409920 UPDECI: Nonbond update at step 1409940 UPDECI: Nonbond update at step 1409960 UPDECI: Nonbond update at step 1409980 DYNA> 1410000 2820.00000 -3793.72001 2088.97864 -5882.69865 306.16626 DYNA PROP> 20.95936 -3771.25836 2146.30593 22.46166 3511.77286 DYNA INTERN> 661.49688 940.46702 0.00000 354.94536 293.22035 DYNA EXTERN> -1861.33369 -3725.19407 0.00000 -2546.30050 0.00000 DYNA PRESS> 0.00000 -2341.18191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2820.00000 -3791.98938 2036.43811 -5828.42749 298.46578 AVER PROP> 21.37737 -3772.25561 2095.63866 19.73377 2119.85408 AVER INTERN> 673.06237 937.21438 0.00000 372.57047 302.83000 AVER EXTERN> -1856.40160 -3702.33471 0.00000 -2555.36840 0.00000 AVER PRESS> 0.00000 -1413.23606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2820.00000 1.50109 24.74932 25.54723 3.62733 FLUC PROP> 0.21850 1.12073 24.06166 1.17692 778.16539 FLUC INTERN> 17.39704 20.48768 0.00000 14.16901 12.36544 FLUC EXTERN> 16.81898 16.99342 0.00000 10.61816 0.00000 FLUC PRESS> 0.00000 518.77693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.97811313E-03 2.97811313E-03 E AT STEP 0 : -3773.7462 -3773.7462 CORR. COEFFICIENT : 0.76709804 0.76709804 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1410000 2820.00000 -3793.72001 2088.97864 -5882.69865 306.16626 DYNA PROP> 20.95936 -3775.82070 2146.30593 17.89932 3511.77286 DYNA INTERN> 661.49688 940.46702 0.00000 354.94536 293.22035 DYNA EXTERN> -1861.33369 -3725.19407 0.00000 -2546.30050 0.00000 DYNA PRESS> 0.00000 -2341.18191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410000 UPDECI: Nonbond update at step 1410020 UPDECI: Nonbond update at step 1410040 UPDECI: Nonbond update at step 1410060 UPDECI: Nonbond update at step 1410080 DYNA> 1410100 2820.20000 -3789.73109 2041.51484 -5831.24593 299.20984 DYNA PROP> 21.74289 -3771.27265 2101.97033 18.45844 1338.83329 DYNA INTERN> 703.30275 903.96482 0.00000 368.02787 275.78585 DYNA EXTERN> -1836.03142 -3697.98487 0.00000 -2548.31094 0.00000 DYNA PRESS> 0.00000 -892.55553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410100 UPDECI: Nonbond update at step 1410120 UPDECI: Nonbond update at step 1410140 UPDECI: Nonbond update at step 1410160 UPDECI: Nonbond update at step 1410180 DYNA> 1410200 2820.40000 -3792.62314 2025.65574 -5818.27888 296.88549 DYNA PROP> 21.33319 -3771.33786 2083.77211 21.28528 3208.05699 DYNA INTERN> 683.96410 913.35396 0.00000 361.11555 289.66902 DYNA EXTERN> -1831.99264 -3668.99556 0.00000 -2565.39332 0.00000 DYNA PRESS> 0.00000 -2138.70466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1410200 2820.40000 -3792.62314 2025.65574 -5818.27888 296.88549 DYNA PROP> 21.33319 -3768.16283 2083.77211 24.46031 3208.05699 DYNA INTERN> 683.96410 913.35396 0.00000 361.11555 289.66902 DYNA EXTERN> -1831.99264 -3668.99556 0.00000 -2565.39332 0.00000 DYNA PRESS> 0.00000 -2138.70466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410200 UPDECI: Nonbond update at step 1410220 UPDECI: Nonbond update at step 1410240 UPDECI: Nonbond update at step 1410260 UPDECI: Nonbond update at step 1410280 DYNA> 1410300 2820.60000 -3793.85283 2068.70696 -5862.55979 303.19519 DYNA PROP> 20.90450 -3771.27322 2125.31168 22.57961 2205.23629 DYNA INTERN> 643.26568 956.41522 0.00000 358.21472 294.30502 DYNA EXTERN> -1851.15777 -3702.61992 0.00000 -2560.98275 0.00000 DYNA PRESS> 0.00000 -1470.15753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410300 UPDECI: Nonbond update at step 1410320 UPDECI: Nonbond update at step 1410340 UPDECI: Nonbond update at step 1410360 UPDECI: Nonbond update at step 1410380 DYNA> 1410400 2820.80000 -3788.00347 2006.44469 -5794.44816 294.06987 DYNA PROP> 21.83623 -3771.38687 2068.52430 16.61660 2329.96277 DYNA INTERN> 719.34931 941.49125 0.00000 357.32980 286.48433 DYNA EXTERN> -1848.15005 -3703.89070 0.00000 -2547.06210 0.00000 DYNA PRESS> 0.00000 -1553.30851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1410400 2820.80000 -3788.00347 2006.44469 -5794.44816 294.06987 DYNA PROP> 21.83623 -3771.30507 2068.52430 16.69840 2329.96277 DYNA INTERN> 719.34931 941.49125 0.00000 357.32980 286.48433 DYNA EXTERN> -1848.15005 -3703.89070 0.00000 -2547.06210 0.00000 DYNA PRESS> 0.00000 -1553.30851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410400 UPDECI: Nonbond update at step 1410420 UPDECI: Nonbond update at step 1410440 UPDECI: Nonbond update at step 1410460 UPDECI: Nonbond update at step 1410480 DYNA> 1410500 2821.00000 -3789.48973 2056.43964 -5845.92938 301.39726 DYNA PROP> 21.33769 -3770.38877 2115.78830 19.10096 1783.45966 DYNA INTERN> 662.95563 951.38127 0.00000 366.49017 311.13961 DYNA EXTERN> -1887.50066 -3712.32541 0.00000 -2538.06998 0.00000 DYNA PRESS> 0.00000 -1188.97311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410500 UPDECI: Nonbond update at step 1410520 UPDECI: Nonbond update at step 1410540 UPDECI: Nonbond update at step 1410560 UPDECI: Nonbond update at step 1410580 DYNA> 1410600 2821.20000 -3789.13270 2053.84507 -5842.97777 301.01700 DYNA PROP> 21.67366 -3770.31262 2114.67365 18.82008 1517.37540 DYNA INTERN> 695.22714 944.03708 0.00000 356.53339 282.44164 DYNA EXTERN> -1879.37233 -3724.55024 0.00000 -2517.29445 0.00000 DYNA PRESS> 0.00000 -1011.58360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1410600 2821.20000 -3789.13270 2053.84507 -5842.97777 301.01700 DYNA PROP> 21.67366 -3766.82834 2114.67365 22.30436 1517.37540 DYNA INTERN> 695.22714 944.03708 0.00000 356.53339 282.44164 DYNA EXTERN> -1879.37233 -3724.55024 0.00000 -2517.29445 0.00000 DYNA PRESS> 0.00000 -1011.58360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410600 UPDECI: Nonbond update at step 1410620 UPDECI: Nonbond update at step 1410640 UPDECI: Nonbond update at step 1410660 UPDECI: Nonbond update at step 1410680 DYNA> 1410700 2821.40000 -3790.06718 2019.81362 -5809.88080 296.02925 DYNA PROP> 21.80109 -3771.21066 2080.68502 18.85652 1656.39631 DYNA INTERN> 678.32335 949.17870 0.00000 395.91573 287.78323 DYNA EXTERN> -1875.64040 -3719.47915 0.00000 -2525.96224 0.00000 DYNA PRESS> 0.00000 -1104.26421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410700 UPDECI: Nonbond update at step 1410720 UPDECI: Nonbond update at step 1410740 UPDECI: Nonbond update at step 1410760 UPDECI: Nonbond update at step 1410780 DYNA> 1410800 2821.60000 -3792.10578 2036.65076 -5828.75654 298.49695 DYNA PROP> 21.33367 -3771.55325 2095.74711 20.55253 3150.32850 DYNA INTERN> 708.25076 916.41804 0.00000 374.98593 291.37793 DYNA EXTERN> -1880.99392 -3696.82831 0.00000 -2541.96696 0.00000 DYNA PRESS> 0.00000 -2100.21900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1410800 2821.60000 -3792.10578 2036.65076 -5828.75654 298.49695 DYNA PROP> 21.33367 -3771.66493 2095.74711 20.44085 3150.32850 DYNA INTERN> 708.25076 916.41804 0.00000 374.98593 291.37793 DYNA EXTERN> -1880.99392 -3696.82831 0.00000 -2541.96696 0.00000 DYNA PRESS> 0.00000 -2100.21900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410800 UPDECI: Nonbond update at step 1410820 UPDECI: Nonbond update at step 1410840 UPDECI: Nonbond update at step 1410860 UPDECI: Nonbond update at step 1410880 DYNA> 1410900 2821.80000 -3793.99064 2087.52099 -5881.51163 305.95263 DYNA PROP> 20.99973 -3772.11428 2144.95529 21.87636 1726.52791 DYNA INTERN> 652.95705 904.69480 0.00000 369.71896 287.72462 DYNA EXTERN> -1843.79643 -3701.88424 0.00000 -2550.92638 0.00000 DYNA PRESS> 0.00000 -1151.01861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1410900 UPDECI: Nonbond update at step 1410920 UPDECI: Nonbond update at step 1410940 UPDECI: Nonbond update at step 1410960 UPDECI: Nonbond update at step 1410980 DYNA> 1411000 2822.00000 -3791.33509 2049.47071 -5840.80580 300.37588 DYNA PROP> 21.43711 -3771.70512 2108.69930 19.62998 2630.90484 DYNA INTERN> 672.38764 925.98879 0.00000 370.81367 322.70181 DYNA EXTERN> -1847.08405 -3726.22295 0.00000 -2559.39073 0.00000 DYNA PRESS> 0.00000 -1753.93656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2822.00000 -3791.02616 2035.46013 -5826.48629 298.32245 AVER PROP> 21.41331 -3771.23454 2094.82727 19.79162 2065.15735 AVER INTERN> 675.35758 938.75885 0.00000 368.49602 299.52167 AVER EXTERN> -1861.95004 -3702.04929 0.00000 -2544.62108 0.00000 AVER PRESS> 0.00000 -1376.77157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2822.00000 1.34467 26.22279 26.97290 3.84328 FLUC PROP> 0.23672 0.64237 25.47729 1.30564 718.76791 FLUC INTERN> 18.50607 20.95304 0.00000 13.26814 11.94526 FLUC EXTERN> 23.25324 14.83401 0.00000 14.74530 0.00000 FLUC PRESS> 0.00000 479.17861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.68551572E-04 -2.68551572E-04 E AT STEP 0 : -3771.1001 -3771.1001 CORR. COEFFICIENT : -0.12068536 -0.12068536 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1411000 2822.00000 -3791.33509 2049.47071 -5840.80580 300.37588 DYNA PROP> 21.43711 -3760.80170 2108.69930 30.53340 2630.90484 DYNA INTERN> 672.38764 925.98879 0.00000 370.81367 322.70181 DYNA EXTERN> -1847.08405 -3726.22295 0.00000 -2559.39073 0.00000 DYNA PRESS> 0.00000 -1753.93656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411000 UPDECI: Nonbond update at step 1411020 UPDECI: Nonbond update at step 1411040 UPDECI: Nonbond update at step 1411060 UPDECI: Nonbond update at step 1411080 DYNA> 1411100 2822.20000 -3792.21581 2049.35133 -5841.56714 300.35838 DYNA PROP> 20.94680 -3770.79262 2106.49567 21.42319 2453.01013 DYNA INTERN> 635.84279 924.74960 0.00000 388.65759 310.21736 DYNA EXTERN> -1860.86788 -3668.72530 0.00000 -2571.44129 0.00000 DYNA PRESS> 0.00000 -1635.34009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411100 UPDECI: Nonbond update at step 1411120 UPDECI: Nonbond update at step 1411140 UPDECI: Nonbond update at step 1411160 UPDECI: Nonbond update at step 1411180 DYNA> 1411200 2822.40000 -3787.71166 1985.50420 -5773.21587 291.00078 DYNA PROP> 21.67757 -3770.54008 2046.52112 17.17159 1592.14758 DYNA INTERN> 674.48947 951.54714 0.00000 382.72360 310.93909 DYNA EXTERN> -1835.27409 -3705.89880 0.00000 -2551.74228 0.00000 DYNA PRESS> 0.00000 -1061.43172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1411200 2822.40000 -3787.71166 1985.50420 -5773.21587 291.00078 DYNA PROP> 21.67757 -3773.52452 2046.52112 14.18714 1592.14758 DYNA INTERN> 674.48947 951.54714 0.00000 382.72360 310.93909 DYNA EXTERN> -1835.27409 -3705.89880 0.00000 -2551.74228 0.00000 DYNA PRESS> 0.00000 -1061.43172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411200 UPDECI: Nonbond update at step 1411220 UPDECI: Nonbond update at step 1411240 UPDECI: Nonbond update at step 1411260 UPDECI: Nonbond update at step 1411280 DYNA> 1411300 2822.60000 -3789.14161 2046.99480 -5836.13641 300.01300 DYNA PROP> 21.39790 -3769.42911 2105.83011 19.71250 2008.89390 DYNA INTERN> 669.49027 952.30059 0.00000 386.81292 286.94062 DYNA EXTERN> -1875.72164 -3724.84223 0.00000 -2531.11694 0.00000 DYNA PRESS> 0.00000 -1339.26260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411300 UPDECI: Nonbond update at step 1411320 UPDECI: Nonbond update at step 1411340 UPDECI: Nonbond update at step 1411360 UPDECI: Nonbond update at step 1411380 DYNA> 1411400 2822.80000 -3788.39751 2063.24518 -5851.64269 302.39470 DYNA PROP> 21.63694 -3769.84714 2123.26578 18.55037 1920.05002 DYNA INTERN> 698.60233 938.04014 0.00000 377.44993 285.79012 DYNA EXTERN> -1879.78823 -3744.30913 0.00000 -2527.42784 0.00000 DYNA PRESS> 0.00000 -1280.03335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1411400 2822.80000 -3788.39751 2063.24518 -5851.64269 302.39470 DYNA PROP> 21.63694 -3767.35045 2123.26578 21.04706 1920.05002 DYNA INTERN> 698.60233 938.04014 0.00000 377.44993 285.79012 DYNA EXTERN> -1879.78823 -3744.30913 0.00000 -2527.42784 0.00000 DYNA PRESS> 0.00000 -1280.03335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411400 UPDECI: Nonbond update at step 1411420 UPDECI: Nonbond update at step 1411440 UPDECI: Nonbond update at step 1411460 UPDECI: Nonbond update at step 1411480 DYNA> 1411500 2823.00000 -3790.20829 1993.63753 -5783.84582 292.19282 DYNA PROP> 21.49023 -3770.69507 2053.20871 19.51322 3169.50016 DYNA INTERN> 695.29561 950.09875 0.00000 385.31343 295.01145 DYNA EXTERN> -1858.19340 -3712.85213 0.00000 -2538.51952 0.00000 DYNA PRESS> 0.00000 -2113.00011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411500 UPDECI: Nonbond update at step 1411520 UPDECI: Nonbond update at step 1411540 UPDECI: Nonbond update at step 1411560 UPDECI: Nonbond update at step 1411580 DYNA> 1411600 2823.20000 -3791.06971 2037.94056 -5829.01027 298.68599 DYNA PROP> 21.35121 -3770.54828 2096.57201 20.52143 3159.91607 DYNA INTERN> 677.17820 978.40268 0.00000 366.57346 291.60313 DYNA EXTERN> -1852.20950 -3742.99274 0.00000 -2547.56550 0.00000 DYNA PRESS> 0.00000 -2106.61071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1411600 2823.20000 -3791.06971 2037.94056 -5829.01027 298.68599 DYNA PROP> 21.35121 -3767.39580 2096.57201 23.67391 3159.91607 DYNA INTERN> 677.17820 978.40268 0.00000 366.57346 291.60313 DYNA EXTERN> -1852.20950 -3742.99274 0.00000 -2547.56550 0.00000 DYNA PRESS> 0.00000 -2106.61071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411600 UPDECI: Nonbond update at step 1411620 UPDECI: Nonbond update at step 1411640 UPDECI: Nonbond update at step 1411660 UPDECI: Nonbond update at step 1411680 DYNA> 1411700 2823.40000 -3789.78148 2046.19368 -5835.97516 299.89559 DYNA PROP> 21.55621 -3770.81738 2106.23162 18.96409 2366.07586 DYNA INTERN> 676.80006 965.86945 0.00000 351.10255 294.12472 DYNA EXTERN> -1843.26224 -3733.55619 0.00000 -2547.05351 0.00000 DYNA PRESS> 0.00000 -1577.38390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411700 UPDECI: Nonbond update at step 1411720 UPDECI: Nonbond update at step 1411740 UPDECI: Nonbond update at step 1411760 UPDECI: Nonbond update at step 1411780 DYNA> 1411800 2823.60000 -3789.39812 2040.61256 -5830.01068 299.07760 DYNA PROP> 21.51019 -3770.73833 2100.55918 18.65979 1944.13210 DYNA INTERN> 681.69365 957.37144 0.00000 368.99381 288.13290 DYNA EXTERN> -1862.68720 -3710.66951 0.00000 -2552.84576 0.00000 DYNA PRESS> 0.00000 -1296.08807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1411800 2823.60000 -3789.39812 2040.61256 -5830.01068 299.07760 DYNA PROP> 21.51019 -3774.72910 2100.55918 14.66903 1944.13210 DYNA INTERN> 681.69365 957.37144 0.00000 368.99381 288.13290 DYNA EXTERN> -1862.68720 -3710.66951 0.00000 -2552.84576 0.00000 DYNA PRESS> 0.00000 -1296.08807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411800 UPDECI: Nonbond update at step 1411820 UPDECI: Nonbond update at step 1411840 UPDECI: Nonbond update at step 1411860 UPDECI: Nonbond update at step 1411880 DYNA> 1411900 2823.80000 -3789.95208 2047.92367 -5837.87575 300.14914 DYNA PROP> 21.29856 -3770.49247 2106.60816 19.45961 1857.47145 DYNA INTERN> 657.19150 941.83523 0.00000 387.02369 310.79653 DYNA EXTERN> -1856.47259 -3710.01122 0.00000 -2568.23889 0.00000 DYNA PRESS> 0.00000 -1238.31430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1411900 UPDECI: Nonbond update at step 1411920 UPDECI: Nonbond update at step 1411940 UPDECI: Nonbond update at step 1411960 UPDECI: Nonbond update at step 1411980 DYNA> 1412000 2824.00000 -3789.26730 2019.65810 -5808.92540 296.00646 DYNA PROP> 21.58180 -3770.77950 2079.67749 18.48780 1594.84134 DYNA INTERN> 670.94192 946.06461 0.00000 372.75209 285.34924 DYNA EXTERN> -1809.13097 -3724.70066 0.00000 -2550.20163 0.00000 DYNA PRESS> 0.00000 -1063.22756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2824.00000 -3790.11845 2036.19554 -5826.31399 298.43023 AVER PROP> 21.33980 -3770.46078 2095.18375 19.65767 2146.65028 AVER INTERN> 672.87582 942.50170 0.00000 374.51301 302.13738 AVER EXTERN> -1844.80988 -3725.23202 0.00000 -2548.30000 0.00000 AVER PRESS> 0.00000 -1431.10019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2824.00000 1.07744 24.34873 24.83232 3.56861 FLUC PROP> 0.19232 0.53439 23.82554 1.02636 757.83400 FLUC INTERN> 16.81438 19.56544 0.00000 10.26580 12.08707 FLUC EXTERN> 18.05706 25.71715 0.00000 14.32489 0.00000 FLUC PRESS> 0.00000 505.22267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.81745115E-05 -8.81745115E-05 E AT STEP 0 : -3770.4166 -3770.4166 CORR. COEFFICIENT : -4.76313650E-02 -4.76313650E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1412000 2824.00000 -3789.26730 2019.65810 -5808.92540 296.00646 DYNA PROP> 21.58180 -3770.80905 2079.67749 18.45825 1594.84134 DYNA INTERN> 670.94192 946.06461 0.00000 372.75209 285.34924 DYNA EXTERN> -1809.13097 -3724.70066 0.00000 -2550.20163 0.00000 DYNA PRESS> 0.00000 -1063.22756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412000 UPDECI: Nonbond update at step 1412020 UPDECI: Nonbond update at step 1412040 UPDECI: Nonbond update at step 1412060 UPDECI: Nonbond update at step 1412080 DYNA> 1412100 2824.20000 -3789.67779 2038.11530 -5827.79309 298.71160 DYNA PROP> 21.45478 -3770.59938 2097.46143 19.07841 1651.32473 DYNA INTERN> 670.99833 964.56672 0.00000 382.68411 304.45725 DYNA EXTERN> -1828.80759 -3773.60792 0.00000 -2548.08399 0.00000 DYNA PRESS> 0.00000 -1100.88315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412100 UPDECI: Nonbond update at step 1412120 UPDECI: Nonbond update at step 1412140 UPDECI: Nonbond update at step 1412160 UPDECI: Nonbond update at step 1412180 DYNA> 1412200 2824.40000 -3788.32319 2040.88693 -5829.21012 299.11782 DYNA PROP> 21.26736 -3769.48035 2100.20383 18.84285 3011.37631 DYNA INTERN> 662.17069 944.06167 0.00000 390.75304 330.75853 DYNA EXTERN> -1864.84004 -3757.42265 0.00000 -2534.69137 0.00000 DYNA PRESS> 0.00000 -2007.58421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1412200 2824.40000 -3788.32319 2040.88693 -5829.21012 299.11782 DYNA PROP> 21.26736 -3769.63477 2100.20383 18.68842 3011.37631 DYNA INTERN> 662.17069 944.06167 0.00000 390.75304 330.75853 DYNA EXTERN> -1864.84004 -3757.42265 0.00000 -2534.69137 0.00000 DYNA PRESS> 0.00000 -2007.58421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412200 UPDECI: Nonbond update at step 1412220 UPDECI: Nonbond update at step 1412240 UPDECI: Nonbond update at step 1412260 UPDECI: Nonbond update at step 1412280 DYNA> 1412300 2824.60000 -3785.76792 2022.06050 -5807.82842 296.35856 DYNA PROP> 21.71540 -3768.66338 2083.34591 17.10454 1291.04866 DYNA INTERN> 694.63275 931.78242 0.00000 375.73882 304.67519 DYNA EXTERN> -1851.98122 -3748.54901 0.00000 -2514.12737 0.00000 DYNA PRESS> 0.00000 -860.69911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412300 UPDECI: Nonbond update at step 1412320 UPDECI: Nonbond update at step 1412340 UPDECI: Nonbond update at step 1412360 UPDECI: Nonbond update at step 1412380 DYNA> 1412400 2824.80000 -3788.58849 2085.21609 -5873.80458 305.61482 DYNA PROP> 21.20765 -3768.12769 2143.25873 20.46081 595.29157 DYNA INTERN> 665.69709 941.83818 0.00000 368.22384 274.01112 DYNA EXTERN> -1860.57829 -3741.48987 0.00000 -2521.50665 0.00000 DYNA PRESS> 0.00000 -396.86105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1412400 2824.80000 -3788.58849 2085.21609 -5873.80458 305.61482 DYNA PROP> 21.20765 -3762.94076 2143.25873 25.64773 595.29157 DYNA INTERN> 665.69709 941.83818 0.00000 368.22384 274.01112 DYNA EXTERN> -1860.57829 -3741.48987 0.00000 -2521.50665 0.00000 DYNA PRESS> 0.00000 -396.86105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412400 UPDECI: Nonbond update at step 1412420 UPDECI: Nonbond update at step 1412440 UPDECI: Nonbond update at step 1412460 UPDECI: Nonbond update at step 1412480 DYNA> 1412500 2825.00000 -3788.38923 2087.49350 -5875.88273 305.94860 DYNA PROP> 21.39277 -3768.61251 2146.00402 19.77672 2171.22989 DYNA INTERN> 701.55030 945.64711 0.00000 353.78623 285.58295 DYNA EXTERN> -1882.84524 -3733.58747 0.00000 -2546.01663 0.00000 DYNA PRESS> 0.00000 -1447.48659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412500 UPDECI: Nonbond update at step 1412520 UPDECI: Nonbond update at step 1412540 UPDECI: Nonbond update at step 1412560 UPDECI: Nonbond update at step 1412580 DYNA> 1412600 2825.20000 -3790.67202 2080.76893 -5871.44094 304.96303 DYNA PROP> 21.15855 -3768.96171 2137.94336 21.71031 3088.76067 DYNA INTERN> 678.99516 929.62818 0.00000 372.69955 299.39552 DYNA EXTERN> -1842.88746 -3768.60190 0.00000 -2540.66999 0.00000 DYNA PRESS> 0.00000 -2059.17378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99254 OLD TEMPERATURE - 304.9630 NEW TEMPERATURE - 300.4295 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755512E-02 55.346217 VELOCITY : -2.99583073E-14 -4.57489581E-14 3.52116572E-05 ANGULAR MOMENTUM : 1.9143324 -3.6070153 -8.93100786E-09 KINETIC ENERGY : 1.75689972E-05 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1412600 2825.20000 -3821.60440 2049.83655 -5871.44094 300.42950 DYNA PROP> 21.15855 -3802.54550 2107.00301 19.05889 3085.04418 DYNA INTERN> 678.99516 929.62818 0.00000 372.69955 299.39552 DYNA EXTERN> -1842.88746 -3768.60190 0.00000 -2540.66999 0.00000 DYNA PRESS> 0.00000 -2056.69612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412600 UPDECI: Nonbond update at step 1412620 UPDECI: Nonbond update at step 1412640 UPDECI: Nonbond update at step 1412660 UPDECI: Nonbond update at step 1412680 DYNA> 1412700 2825.40000 -3818.61147 2042.47106 -5861.08253 299.34999 DYNA PROP> 21.61081 -3799.85834 2102.22236 18.75313 2187.38902 DYNA INTERN> 681.32409 944.04786 0.00000 366.35883 287.95365 DYNA EXTERN> -1882.56548 -3721.85645 0.00000 -2536.34502 0.00000 DYNA PRESS> 0.00000 -1458.25934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412700 UPDECI: Nonbond update at step 1412720 UPDECI: Nonbond update at step 1412740 UPDECI: Nonbond update at step 1412760 UPDECI: Nonbond update at step 1412780 DYNA> 1412800 2825.60000 -3818.14996 2016.82693 -5834.97690 295.59152 DYNA PROP> 21.52349 -3799.42847 2076.43837 18.72149 2842.70499 DYNA INTERN> 688.44653 959.07361 0.00000 375.34749 307.48175 DYNA EXTERN> -1885.09559 -3776.79743 0.00000 -2503.43325 0.00000 DYNA PRESS> 0.00000 -1895.13666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1412800 2825.60000 -3818.14996 2016.82693 -5834.97690 295.59152 DYNA PROP> 21.52349 -3794.97630 2076.43837 23.17367 2842.70499 DYNA INTERN> 688.44653 959.07361 0.00000 375.34749 307.48175 DYNA EXTERN> -1885.09559 -3776.79743 0.00000 -2503.43325 0.00000 DYNA PRESS> 0.00000 -1895.13666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412800 UPDECI: Nonbond update at step 1412820 UPDECI: Nonbond update at step 1412840 UPDECI: Nonbond update at step 1412860 UPDECI: Nonbond update at step 1412880 DYNA> 1412900 2825.80000 -3818.75254 2066.10755 -5884.86009 302.81422 DYNA PROP> 21.47267 -3799.83817 2125.22365 18.91437 1613.52489 DYNA INTERN> 665.25876 959.17190 0.00000 371.87191 291.09131 DYNA EXTERN> -1883.69176 -3784.46010 0.00000 -2504.10210 0.00000 DYNA PRESS> 0.00000 -1075.68326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1412900 UPDECI: Nonbond update at step 1412920 UPDECI: Nonbond update at step 1412940 UPDECI: Nonbond update at step 1412960 UPDECI: Nonbond update at step 1412980 DYNA> 1413000 2826.00000 -3818.15238 2038.13257 -5856.28495 298.71413 DYNA PROP> 21.31343 -3798.60631 2096.56249 19.54608 468.17525 DYNA INTERN> 677.21208 928.75159 0.00000 367.15846 288.34690 DYNA EXTERN> -1854.52339 -3758.34718 0.00000 -2504.88342 0.00000 DYNA PRESS> 0.00000 -312.11683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2826.00000 -3800.87953 2050.00887 -5850.88840 300.45475 AVER PROP> 21.34897 -3781.28207 2108.79505 19.59746 2069.04365 AVER INTERN> 674.70526 947.04192 0.00000 370.96352 297.90529 AVER EXTERN> -1860.28528 -3752.63192 0.00000 -2528.58720 0.00000 AVER PRESS> 0.00000 -1379.36244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2826.00000 14.96274 28.20929 27.10360 4.13443 FLUC PROP> 0.19999 14.92999 27.62720 1.11467 767.80214 FLUC INTERN> 17.21095 20.58398 0.00000 12.51111 12.34564 FLUC EXTERN> 24.46168 21.49641 0.00000 16.75180 0.00000 FLUC PRESS> 0.00000 511.86810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.26412863E-02 -4.26412863E-02 E AT STEP 0 : -3759.9401 -3759.9401 CORR. COEFFICIENT : -0.82447957 -0.82447957 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1413000 2826.00000 -3818.15238 2038.13257 -5856.28495 298.71413 DYNA PROP> 21.31343 -3793.54212 2096.56249 24.61027 468.17525 DYNA INTERN> 677.21208 928.75159 0.00000 367.15846 288.34690 DYNA EXTERN> -1854.52339 -3758.34718 0.00000 -2504.88342 0.00000 DYNA PRESS> 0.00000 -312.11683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413000 UPDECI: Nonbond update at step 1413020 UPDECI: Nonbond update at step 1413040 UPDECI: Nonbond update at step 1413060 UPDECI: Nonbond update at step 1413080 DYNA> 1413100 2826.20000 -3820.76826 2088.83173 -5909.59999 306.14473 DYNA PROP> 20.75436 -3798.75767 2145.29847 22.01060 1586.58746 DYNA INTERN> 624.09608 975.80340 0.00000 390.71666 274.56833 DYNA EXTERN> -1883.45263 -3767.41847 0.00000 -2523.91335 0.00000 DYNA PRESS> 0.00000 -1057.72498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413100 UPDECI: Nonbond update at step 1413120 UPDECI: Nonbond update at step 1413140 UPDECI: Nonbond update at step 1413160 UPDECI: Nonbond update at step 1413180 DYNA> 1413200 2826.40000 -3817.78363 1987.18882 -5804.97245 291.24768 DYNA PROP> 21.65786 -3799.64520 2047.41833 18.13842 2378.34020 DYNA INTERN> 674.85051 952.90303 0.00000 362.90879 326.38581 DYNA EXTERN> -1868.52770 -3726.74508 0.00000 -2526.74783 0.00000 DYNA PRESS> 0.00000 -1585.56013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1413200 2826.40000 -3817.78363 1987.18882 -5804.97245 291.24768 DYNA PROP> 21.65786 -3800.51993 2047.41833 17.26369 2378.34020 DYNA INTERN> 674.85051 952.90303 0.00000 362.90879 326.38581 DYNA EXTERN> -1868.52770 -3726.74508 0.00000 -2526.74783 0.00000 DYNA PRESS> 0.00000 -1585.56013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413200 UPDECI: Nonbond update at step 1413220 UPDECI: Nonbond update at step 1413240 UPDECI: Nonbond update at step 1413260 UPDECI: Nonbond update at step 1413280 DYNA> 1413300 2826.60000 -3819.67452 2066.14749 -5885.82202 302.82007 DYNA PROP> 21.25144 -3799.17392 2124.30680 20.50061 3076.66916 DYNA INTERN> 671.40384 927.11040 0.00000 357.99916 296.83651 DYNA EXTERN> -1880.95944 -3725.84879 0.00000 -2532.36370 0.00000 DYNA PRESS> 0.00000 -2051.11277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413300 UPDECI: Nonbond update at step 1413320 UPDECI: Nonbond update at step 1413340 UPDECI: Nonbond update at step 1413360 UPDECI: Nonbond update at step 1413380 DYNA> 1413400 2826.80000 -3817.89857 1984.10751 -5802.00608 290.79607 DYNA PROP> 21.54290 -3799.21382 2043.88174 18.68474 1513.58482 DYNA INTERN> 681.12935 977.35407 0.00000 354.60811 298.81293 DYNA EXTERN> -1870.34703 -3720.64620 0.00000 -2522.91730 0.00000 DYNA PRESS> 0.00000 -1009.05655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1413400 2826.80000 -3817.89857 1984.10751 -5802.00608 290.79607 DYNA PROP> 21.54290 -3801.43596 2043.88174 16.46261 1513.58482 DYNA INTERN> 681.12935 977.35407 0.00000 354.60811 298.81293 DYNA EXTERN> -1870.34703 -3720.64620 0.00000 -2522.91730 0.00000 DYNA PRESS> 0.00000 -1009.05655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413400 UPDECI: Nonbond update at step 1413420 UPDECI: Nonbond update at step 1413440 UPDECI: Nonbond update at step 1413460 UPDECI: Nonbond update at step 1413480 DYNA> 1413500 2827.00000 -3817.44237 2024.91328 -5842.35565 296.77668 DYNA PROP> 21.69203 -3798.54903 2084.86553 18.89334 2347.16140 DYNA INTERN> 713.00247 944.99055 0.00000 368.86982 291.71514 DYNA EXTERN> -1894.05006 -3738.54545 0.00000 -2528.33812 0.00000 DYNA PRESS> 0.00000 -1564.77427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413500 UPDECI: Nonbond update at step 1413520 UPDECI: Nonbond update at step 1413540 UPDECI: Nonbond update at step 1413560 UPDECI: Nonbond update at step 1413580 DYNA> 1413600 2827.20000 -3818.89711 2036.45620 -5855.35331 298.46844 DYNA PROP> 21.35362 -3798.55491 2095.02929 20.34220 2606.68487 DYNA INTERN> 678.30979 943.49630 0.00000 369.75943 300.74820 DYNA EXTERN> -1877.87616 -3743.39858 0.00000 -2526.39229 0.00000 DYNA PRESS> 0.00000 -1737.78991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1413600 2827.20000 -3818.89711 2036.45620 -5855.35331 298.46844 DYNA PROP> 21.35362 -3796.51621 2095.02929 22.38090 2606.68487 DYNA INTERN> 678.30979 943.49630 0.00000 369.75943 300.74820 DYNA EXTERN> -1877.87616 -3743.39858 0.00000 -2526.39229 0.00000 DYNA PRESS> 0.00000 -1737.78991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413600 UPDECI: Nonbond update at step 1413620 UPDECI: Nonbond update at step 1413640 UPDECI: Nonbond update at step 1413660 UPDECI: Nonbond update at step 1413680 DYNA> 1413700 2827.40000 -3819.92095 2026.45762 -5846.37857 297.00302 DYNA PROP> 21.18072 -3799.39570 2085.29464 20.52525 2406.11180 DYNA INTERN> 659.58322 958.30287 0.00000 369.27627 301.44293 DYNA EXTERN> -1889.68175 -3704.41258 0.00000 -2540.88953 0.00000 DYNA PRESS> 0.00000 -1604.07453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413700 UPDECI: Nonbond update at step 1413720 UPDECI: Nonbond update at step 1413740 UPDECI: Nonbond update at step 1413760 UPDECI: Nonbond update at step 1413780 DYNA> 1413800 2827.60000 -3820.45574 2052.07891 -5872.53465 300.75814 DYNA PROP> 21.51442 -3800.57701 2111.52856 19.87873 3179.47445 DYNA INTERN> 680.34153 907.57454 0.00000 371.43438 299.34886 DYNA EXTERN> -1834.76052 -3740.82602 0.00000 -2555.64741 0.00000 DYNA PRESS> 0.00000 -2119.64963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1413800 2827.60000 -3820.45574 2052.07891 -5872.53465 300.75814 DYNA PROP> 21.51442 -3803.98956 2111.52856 16.46618 3179.47445 DYNA INTERN> 680.34153 907.57454 0.00000 371.43438 299.34886 DYNA EXTERN> -1834.76052 -3740.82602 0.00000 -2555.64741 0.00000 DYNA PRESS> 0.00000 -2119.64963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413800 UPDECI: Nonbond update at step 1413820 UPDECI: Nonbond update at step 1413840 UPDECI: Nonbond update at step 1413860 UPDECI: Nonbond update at step 1413880 DYNA> 1413900 2827.80000 -3818.52705 2008.34114 -5826.86819 294.34782 DYNA PROP> 21.65067 -3799.72228 2068.68308 18.80477 1716.27958 DYNA INTERN> 694.55194 933.52994 0.00000 375.26672 310.36627 DYNA EXTERN> -1855.65778 -3742.22116 0.00000 -2542.70412 0.00000 DYNA PRESS> 0.00000 -1144.18639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1413900 UPDECI: Nonbond update at step 1413920 UPDECI: Nonbond update at step 1413940 UPDECI: Nonbond update at step 1413960 UPDECI: Nonbond update at step 1413980 DYNA> 1414000 2828.00000 -3820.34153 2048.28394 -5868.62547 300.20194 DYNA PROP> 21.30737 -3799.79059 2107.21010 20.55094 2078.00448 DYNA INTERN> 642.31068 954.77424 0.00000 385.44749 315.68038 DYNA EXTERN> -1874.03581 -3761.35917 0.00000 -2531.44329 0.00000 DYNA PRESS> 0.00000 -1385.33632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2828.00000 -3818.96675 2032.59596 -5851.56271 297.90267 AVER PROP> 21.40632 -3799.26485 2091.69699 19.70190 2132.37066 AVER INTERN> 674.67469 940.23676 0.00000 368.28049 298.52800 AVER EXTERN> -1868.58750 -3733.37911 0.00000 -2531.31604 0.00000 AVER PRESS> 0.00000 -1421.58044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2828.00000 1.13228 23.36693 23.91016 3.42472 FLUC PROP> 0.20891 0.50813 22.78330 1.06965 807.59842 FLUC INTERN> 17.06516 20.19169 0.00000 12.18647 11.73730 FLUC EXTERN> 20.24601 21.81534 0.00000 11.19126 0.00000 FLUC PRESS> 0.00000 538.39895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.45830950E-04 -8.45830950E-04 E AT STEP 0 : -3798.8415 -3798.8415 CORR. COEFFICIENT : -0.48052929 -0.48052929 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1414000 2828.00000 -3820.34153 2048.28394 -5868.62547 300.20194 DYNA PROP> 21.30737 -3792.58685 2107.21010 27.75468 2078.00448 DYNA INTERN> 642.31068 954.77424 0.00000 385.44749 315.68038 DYNA EXTERN> -1874.03581 -3761.35917 0.00000 -2531.44329 0.00000 DYNA PRESS> 0.00000 -1385.33632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414000 UPDECI: Nonbond update at step 1414020 UPDECI: Nonbond update at step 1414040 UPDECI: Nonbond update at step 1414060 UPDECI: Nonbond update at step 1414080 DYNA> 1414100 2828.20000 -3818.01430 2006.11002 -5824.12432 294.02082 DYNA PROP> 21.62449 -3799.10203 2066.63460 18.91228 3205.27906 DYNA INTERN> 699.19404 959.59549 0.00000 368.72558 295.47811 DYNA EXTERN> -1886.41111 -3730.63490 0.00000 -2530.07153 0.00000 DYNA PRESS> 0.00000 -2136.85271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414100 UPDECI: Nonbond update at step 1414120 UPDECI: Nonbond update at step 1414140 UPDECI: Nonbond update at step 1414160 UPDECI: Nonbond update at step 1414180 DYNA> 1414200 2828.40000 -3820.53916 2053.44911 -5873.98827 300.95896 DYNA PROP> 21.30967 -3798.83629 2110.99485 21.70287 1678.42971 DYNA INTERN> 639.89840 937.28625 0.00000 377.71896 329.45631 DYNA EXTERN> -1843.68994 -3789.53474 0.00000 -2525.12352 0.00000 DYNA PRESS> 0.00000 -1118.95314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1414200 2828.40000 -3820.53916 2053.44911 -5873.98827 300.95896 DYNA PROP> 21.30967 -3801.48964 2110.99485 19.04952 1678.42971 DYNA INTERN> 639.89840 937.28625 0.00000 377.71896 329.45631 DYNA EXTERN> -1843.68994 -3789.53474 0.00000 -2525.12352 0.00000 DYNA PRESS> 0.00000 -1118.95314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414200 UPDECI: Nonbond update at step 1414220 UPDECI: Nonbond update at step 1414240 UPDECI: Nonbond update at step 1414260 UPDECI: Nonbond update at step 1414280 DYNA> 1414300 2828.60000 -3820.55212 2000.06544 -5820.61756 293.13491 DYNA PROP> 21.36309 -3799.39618 2058.16418 21.15593 1588.66901 DYNA INTERN> 673.66694 891.36177 0.00000 389.03954 309.97743 DYNA EXTERN> -1837.41174 -3709.54100 0.00000 -2537.71049 0.00000 DYNA PRESS> 0.00000 -1059.11267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414300 UPDECI: Nonbond update at step 1414320 UPDECI: Nonbond update at step 1414340 UPDECI: Nonbond update at step 1414360 UPDECI: Nonbond update at step 1414380 DYNA> 1414400 2828.80000 -3820.41919 2016.33949 -5836.75867 295.52008 DYNA PROP> 21.46279 -3800.32904 2075.26515 20.09014 2725.84791 DYNA INTERN> 682.11215 919.08907 0.00000 370.78547 293.00337 DYNA EXTERN> -1843.80890 -3705.33728 0.00000 -2552.60255 0.00000 DYNA PRESS> 0.00000 -1817.23194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1414400 2828.80000 -3820.41919 2016.33949 -5836.75867 295.52008 DYNA PROP> 21.46279 -3803.14845 2075.26515 17.27074 2725.84791 DYNA INTERN> 682.11215 919.08907 0.00000 370.78547 293.00337 DYNA EXTERN> -1843.80890 -3705.33728 0.00000 -2552.60255 0.00000 DYNA PRESS> 0.00000 -1817.23194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414400 UPDECI: Nonbond update at step 1414420 UPDECI: Nonbond update at step 1414440 UPDECI: Nonbond update at step 1414460 UPDECI: Nonbond update at step 1414480 DYNA> 1414500 2829.00000 -3819.67210 2026.30936 -5845.98146 296.98129 DYNA PROP> 21.34593 -3799.96054 2085.70029 19.71156 2426.91731 DYNA INTERN> 672.06144 966.72500 0.00000 364.02310 286.30856 DYNA EXTERN> -1878.25834 -3708.82004 0.00000 -2548.02117 0.00000 DYNA PRESS> 0.00000 -1617.94487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414500 UPDECI: Nonbond update at step 1414520 UPDECI: Nonbond update at step 1414540 UPDECI: Nonbond update at step 1414560 UPDECI: Nonbond update at step 1414580 DYNA> 1414600 2829.20000 -3818.29251 2004.82513 -5823.11764 293.83250 DYNA PROP> 21.60027 -3799.59026 2065.47713 18.70225 1982.60126 DYNA INTERN> 674.93116 953.77393 0.00000 405.03170 293.40393 DYNA EXTERN> -1865.19986 -3740.62394 0.00000 -2544.43457 0.00000 DYNA PRESS> 0.00000 -1321.73417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1414600 2829.20000 -3818.29251 2004.82513 -5823.11764 293.83250 DYNA PROP> 21.60027 -3806.55792 2065.47713 11.73459 1982.60126 DYNA INTERN> 674.93116 953.77393 0.00000 405.03170 293.40393 DYNA EXTERN> -1865.19986 -3740.62394 0.00000 -2544.43457 0.00000 DYNA PRESS> 0.00000 -1321.73417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414600 UPDECI: Nonbond update at step 1414620 UPDECI: Nonbond update at step 1414640 UPDECI: Nonbond update at step 1414660 UPDECI: Nonbond update at step 1414680 DYNA> 1414700 2829.40000 -3818.60288 2015.43521 -5834.03809 295.38754 DYNA PROP> 21.57772 -3799.33376 2075.71076 19.26912 2880.67903 DYNA INTERN> 713.32367 923.21250 0.00000 381.80879 295.58805 DYNA EXTERN> -1869.20001 -3730.33559 0.00000 -2548.43549 0.00000 DYNA PRESS> 0.00000 -1920.45269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414700 UPDECI: Nonbond update at step 1414720 UPDECI: Nonbond update at step 1414740 UPDECI: Nonbond update at step 1414760 UPDECI: Nonbond update at step 1414780 DYNA> 1414800 2829.60000 -3820.37228 2019.89354 -5840.26581 296.04097 DYNA PROP> 21.42547 -3799.52669 2078.72351 20.84558 1608.83031 DYNA INTERN> 668.45015 922.77998 0.00000 359.81035 323.43163 DYNA EXTERN> -1847.80672 -3719.83833 0.00000 -2547.09287 0.00000 DYNA PRESS> 0.00000 -1072.55354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1414800 2829.60000 -3820.37228 2019.89354 -5840.26581 296.04097 DYNA PROP> 21.42547 -3799.03859 2078.72351 21.33369 1608.83031 DYNA INTERN> 668.45015 922.77998 0.00000 359.81035 323.43163 DYNA EXTERN> -1847.80672 -3719.83833 0.00000 -2547.09287 0.00000 DYNA PRESS> 0.00000 -1072.55354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414800 UPDECI: Nonbond update at step 1414820 UPDECI: Nonbond update at step 1414840 UPDECI: Nonbond update at step 1414860 UPDECI: Nonbond update at step 1414880 DYNA> 1414900 2829.80000 -3821.04778 2085.48326 -5906.53104 305.65397 DYNA PROP> 21.21048 -3799.62749 2143.62790 21.42029 2652.81151 DYNA INTERN> 667.09603 903.32997 0.00000 350.00238 309.31459 DYNA EXTERN> -1831.40227 -3761.98217 0.00000 -2542.88957 0.00000 DYNA PRESS> 0.00000 -1768.54100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1414900 UPDECI: Nonbond update at step 1414920 UPDECI: Nonbond update at step 1414940 UPDECI: Nonbond update at step 1414960 UPDECI: Nonbond update at step 1414980 DYNA> 1415000 2830.00000 -3819.34328 2047.88345 -5867.22672 300.14324 DYNA PROP> 21.36352 -3799.60752 2107.36897 19.73576 2947.64644 DYNA INTERN> 682.68340 899.06698 0.00000 352.44922 324.92077 DYNA EXTERN> -1839.70047 -3747.04260 0.00000 -2539.60404 0.00000 DYNA PRESS> 0.00000 -1965.09763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2830.00000 -3819.34635 2026.71254 -5846.05890 297.04038 AVER PROP> 21.48689 -3799.51125 2086.22555 19.83511 2066.50139 AVER INTERN> 676.44465 934.31743 0.00000 370.58939 303.81272 AVER EXTERN> -1858.99465 -3731.63936 0.00000 -2540.58908 0.00000 AVER PRESS> 0.00000 -1377.66759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2830.00000 1.14856 24.16282 24.88225 3.54137 FLUC PROP> 0.21814 0.34214 23.49951 1.20665 821.26016 FLUC INTERN> 17.97028 22.30660 0.00000 12.88813 11.97269 FLUC EXTERN> 17.36800 21.69421 0.00000 8.18209 0.00000 FLUC PRESS> 0.00000 547.50678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.02182749E-04 -3.02182749E-04 E AT STEP 0 : -3799.3600 -3799.3600 CORR. COEFFICIENT : -0.25495800 -0.25495800 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1415000 2830.00000 -3819.34328 2047.88345 -5867.22672 300.14324 DYNA PROP> 21.36352 -3797.53634 2107.36897 21.80694 2947.64644 DYNA INTERN> 682.68340 899.06698 0.00000 352.44922 324.92077 DYNA EXTERN> -1839.70047 -3747.04260 0.00000 -2539.60404 0.00000 DYNA PRESS> 0.00000 -1965.09763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415000 UPDECI: Nonbond update at step 1415020 UPDECI: Nonbond update at step 1415040 UPDECI: Nonbond update at step 1415060 UPDECI: Nonbond update at step 1415080 DYNA> 1415100 2830.20000 -3819.04617 2037.48014 -5856.52631 298.61851 DYNA PROP> 21.48499 -3799.40423 2097.73040 19.64195 3535.07833 DYNA INTERN> 659.19886 975.72146 0.00000 370.43303 304.42132 DYNA EXTERN> -1872.28350 -3749.23910 0.00000 -2544.77839 0.00000 DYNA PRESS> 0.00000 -2356.71889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415100 UPDECI: Nonbond update at step 1415120 UPDECI: Nonbond update at step 1415140 UPDECI: Nonbond update at step 1415160 UPDECI: Nonbond update at step 1415180 DYNA> 1415200 2830.40000 -3818.29525 2024.91165 -5843.20690 296.77644 DYNA PROP> 21.53707 -3798.41253 2084.63484 19.88272 2143.03534 DYNA INTERN> 677.33721 927.12181 0.00000 396.76437 311.75439 DYNA EXTERN> -1881.85214 -3740.71879 0.00000 -2533.61375 0.00000 DYNA PRESS> 0.00000 -1428.69022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1415200 2830.40000 -3818.29525 2024.91165 -5843.20690 296.77644 DYNA PROP> 21.53707 -3790.77324 2084.63484 27.52201 2143.03534 DYNA INTERN> 677.33721 927.12181 0.00000 396.76437 311.75439 DYNA EXTERN> -1881.85214 -3740.71879 0.00000 -2533.61375 0.00000 DYNA PRESS> 0.00000 -1428.69022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415200 UPDECI: Nonbond update at step 1415220 UPDECI: Nonbond update at step 1415240 UPDECI: Nonbond update at step 1415260 UPDECI: Nonbond update at step 1415280 DYNA> 1415300 2830.60000 -3818.47469 2061.89957 -5880.37426 302.19748 DYNA PROP> 21.37359 -3797.49529 2120.66361 20.97940 1691.46261 DYNA INTERN> 663.41249 891.74488 0.00000 402.49302 296.48626 DYNA EXTERN> -1852.39501 -3755.36413 0.00000 -2526.75177 0.00000 DYNA PRESS> 0.00000 -1127.64174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415300 UPDECI: Nonbond update at step 1415320 UPDECI: Nonbond update at step 1415340 UPDECI: Nonbond update at step 1415360 UPDECI: Nonbond update at step 1415380 DYNA> 1415400 2830.80000 -3816.02630 1998.43423 -5814.46053 292.89584 DYNA PROP> 21.49938 -3796.49582 2058.50927 19.53048 2684.03822 DYNA INTERN> 680.50012 934.09135 0.00000 383.42778 314.91502 DYNA EXTERN> -1852.97526 -3750.43075 0.00000 -2523.98879 0.00000 DYNA PRESS> 0.00000 -1789.35881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1415400 2830.80000 -3816.02630 1998.43423 -5814.46053 292.89584 DYNA PROP> 21.49938 -3793.19345 2058.50927 22.83285 2684.03822 DYNA INTERN> 680.50012 934.09135 0.00000 383.42778 314.91502 DYNA EXTERN> -1852.97526 -3750.43075 0.00000 -2523.98879 0.00000 DYNA PRESS> 0.00000 -1789.35881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415400 UPDECI: Nonbond update at step 1415420 UPDECI: Nonbond update at step 1415440 UPDECI: Nonbond update at step 1415460 UPDECI: Nonbond update at step 1415480 DYNA> 1415500 2831.00000 -3816.43920 2021.80129 -5838.24049 296.32057 DYNA PROP> 21.45778 -3797.29383 2081.94777 19.14537 2427.24365 DYNA INTERN> 672.14032 939.09952 0.00000 370.82926 316.88636 DYNA EXTERN> -1873.38898 -3739.65955 0.00000 -2524.14743 0.00000 DYNA PRESS> 0.00000 -1618.16244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415500 UPDECI: Nonbond update at step 1415520 UPDECI: Nonbond update at step 1415540 UPDECI: Nonbond update at step 1415560 UPDECI: Nonbond update at step 1415580 DYNA> 1415600 2831.20000 -3815.69452 2017.23461 -5832.92913 295.65127 DYNA PROP> 21.90305 -3797.42461 2078.60690 18.26991 1114.13246 DYNA INTERN> 696.95478 961.11230 0.00000 365.90569 294.80279 DYNA EXTERN> -1891.41575 -3724.77068 0.00000 -2535.51826 0.00000 DYNA PRESS> 0.00000 -742.75498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1415600 2831.20000 -3815.69452 2017.23461 -5832.92913 295.65127 DYNA PROP> 21.90305 -3790.60762 2078.60690 25.08690 1114.13246 DYNA INTERN> 696.95478 961.11230 0.00000 365.90569 294.80279 DYNA EXTERN> -1891.41575 -3724.77068 0.00000 -2535.51826 0.00000 DYNA PRESS> 0.00000 -742.75498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415600 UPDECI: Nonbond update at step 1415620 UPDECI: Nonbond update at step 1415640 UPDECI: Nonbond update at step 1415660 UPDECI: Nonbond update at step 1415680 DYNA> 1415700 2831.40000 -3816.13007 2009.44244 -5825.57252 294.50923 DYNA PROP> 21.64376 -3796.85025 2070.07877 19.27982 2457.91287 DYNA INTERN> 676.21255 945.11122 0.00000 383.72075 298.24332 DYNA EXTERN> -1900.91235 -3695.83305 0.00000 -2532.11496 0.00000 DYNA PRESS> 0.00000 -1638.60858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415700 UPDECI: Nonbond update at step 1415720 UPDECI: Nonbond update at step 1415740 UPDECI: Nonbond update at step 1415760 UPDECI: Nonbond update at step 1415780 DYNA> 1415800 2831.60000 -3818.50140 2012.42859 -5830.92999 294.94689 DYNA PROP> 21.47919 -3797.77010 2072.00756 20.73130 1055.84508 DYNA INTERN> 653.27200 927.81227 0.00000 408.61880 295.03265 DYNA EXTERN> -1854.86364 -3724.23259 0.00000 -2536.56948 0.00000 DYNA PRESS> 0.00000 -703.89672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1415800 2831.60000 -3818.50140 2012.42859 -5830.92999 294.94689 DYNA PROP> 21.47919 -3797.80056 2072.00756 20.70084 1055.84508 DYNA INTERN> 653.27200 927.81227 0.00000 408.61880 295.03265 DYNA EXTERN> -1854.86364 -3724.23259 0.00000 -2536.56948 0.00000 DYNA PRESS> 0.00000 -703.89672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415800 UPDECI: Nonbond update at step 1415820 UPDECI: Nonbond update at step 1415840 UPDECI: Nonbond update at step 1415860 UPDECI: Nonbond update at step 1415880 DYNA> 1415900 2831.80000 -3817.28429 2013.40404 -5830.68833 295.08985 DYNA PROP> 21.68109 -3797.99194 2073.88267 19.29235 2545.51917 DYNA INTERN> 676.99961 943.73821 0.00000 380.88095 303.90750 DYNA EXTERN> -1836.05078 -3747.98983 0.00000 -2552.17399 0.00000 DYNA PRESS> 0.00000 -1697.01278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1415900 UPDECI: Nonbond update at step 1415920 UPDECI: Nonbond update at step 1415940 UPDECI: Nonbond update at step 1415960 UPDECI: Nonbond update at step 1415980 DYNA> 1416000 2832.00000 -3817.83326 2013.04184 -5830.87510 295.03677 DYNA PROP> 21.17422 -3797.57654 2071.98270 20.25672 3242.29373 DYNA INTERN> 658.42856 958.88052 0.00000 382.66201 302.70065 DYNA EXTERN> -1847.53710 -3736.70515 0.00000 -2549.30459 0.00000 DYNA PRESS> 0.00000 -2161.52915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2832.00000 -3817.61568 2028.11227 -5845.72795 297.24553 AVER PROP> 21.51716 -3797.69497 2087.88329 19.92071 2062.08899 AVER INTERN> 673.24447 931.90173 0.00000 380.20058 303.49286 AVER EXTERN> -1862.32585 -3737.60012 0.00000 -2534.64162 0.00000 AVER PRESS> 0.00000 -1374.72600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2832.00000 1.41597 26.73291 27.62652 3.91805 FLUC PROP> 0.23295 0.82780 26.01492 1.27796 744.62903 FLUC INTERN> 18.15222 20.06322 0.00000 15.01793 13.40741 FLUC EXTERN> 20.48529 20.35504 0.00000 9.77092 0.00000 FLUC PRESS> 0.00000 496.41935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65732254E-03 1.65732254E-03 E AT STEP 0 : -3798.5245 -3798.5245 CORR. COEFFICIENT : 0.57795000 0.57795000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1416000 2832.00000 -3817.83326 2013.04184 -5830.87510 295.03677 DYNA PROP> 21.17422 -3804.13300 2071.98270 13.70026 3242.29373 DYNA INTERN> 658.42856 958.88052 0.00000 382.66201 302.70065 DYNA EXTERN> -1847.53710 -3736.70515 0.00000 -2549.30459 0.00000 DYNA PRESS> 0.00000 -2161.52915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416000 UPDECI: Nonbond update at step 1416020 UPDECI: Nonbond update at step 1416040 UPDECI: Nonbond update at step 1416060 UPDECI: Nonbond update at step 1416080 DYNA> 1416100 2832.20000 -3818.27948 2053.09222 -5871.37170 300.90666 DYNA PROP> 21.20230 -3797.66555 2111.78567 20.61393 1900.34640 DYNA INTERN> 661.46260 939.60954 0.00000 342.35657 297.18756 DYNA EXTERN> -1851.21943 -3710.12038 0.00000 -2550.64817 0.00000 DYNA PRESS> 0.00000 -1266.89760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416100 UPDECI: Nonbond update at step 1416120 UPDECI: Nonbond update at step 1416140 UPDECI: Nonbond update at step 1416160 UPDECI: Nonbond update at step 1416180 DYNA> 1416200 2832.40000 -3818.28227 1998.11113 -5816.39341 292.84848 DYNA PROP> 21.49235 -3799.03702 2057.11400 19.24526 2247.02499 DYNA INTERN> 681.96358 927.42811 0.00000 359.53160 314.54218 DYNA EXTERN> -1822.13834 -3727.31543 0.00000 -2550.40511 0.00000 DYNA PRESS> 0.00000 -1498.01666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1416200 2832.40000 -3818.28227 1998.11113 -5816.39341 292.84848 DYNA PROP> 21.49235 -3799.66338 2057.11400 18.61889 2247.02499 DYNA INTERN> 681.96358 927.42811 0.00000 359.53160 314.54218 DYNA EXTERN> -1822.13834 -3727.31543 0.00000 -2550.40511 0.00000 DYNA PRESS> 0.00000 -1498.01666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416200 UPDECI: Nonbond update at step 1416220 UPDECI: Nonbond update at step 1416240 UPDECI: Nonbond update at step 1416260 UPDECI: Nonbond update at step 1416280 DYNA> 1416300 2832.60000 -3820.23628 2039.71639 -5859.95267 298.94626 DYNA PROP> 21.33372 -3799.71717 2097.66057 20.51911 973.77612 DYNA INTERN> 676.94561 922.79166 0.00000 378.11311 292.79264 DYNA EXTERN> -1858.88991 -3715.89271 0.00000 -2555.81306 0.00000 DYNA PRESS> 0.00000 -649.18408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416300 UPDECI: Nonbond update at step 1416320 UPDECI: Nonbond update at step 1416340 UPDECI: Nonbond update at step 1416360 UPDECI: Nonbond update at step 1416380 DYNA> 1416400 2832.80000 -3819.68397 2016.19272 -5835.87668 295.49857 DYNA PROP> 21.39557 -3800.01988 2075.39503 19.66409 3863.34734 DYNA INTERN> 676.56528 940.82224 0.00000 374.37518 287.49122 DYNA EXTERN> -1842.57858 -3706.59978 0.00000 -2565.95225 0.00000 DYNA PRESS> 0.00000 -2575.56489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1416400 2832.80000 -3819.68397 2016.19272 -5835.87668 295.49857 DYNA PROP> 21.39557 -3802.62068 2075.39503 17.06329 3863.34734 DYNA INTERN> 676.56528 940.82224 0.00000 374.37518 287.49122 DYNA EXTERN> -1842.57858 -3706.59978 0.00000 -2565.95225 0.00000 DYNA PRESS> 0.00000 -2575.56489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416400 UPDECI: Nonbond update at step 1416420 UPDECI: Nonbond update at step 1416440 UPDECI: Nonbond update at step 1416460 UPDECI: Nonbond update at step 1416480 DYNA> 1416500 2833.00000 -3819.03764 2041.34637 -5860.38402 299.18515 DYNA PROP> 21.38450 -3798.71764 2100.10338 20.32000 -73.18401 DYNA INTERN> 663.05880 933.18389 0.00000 390.85587 286.44685 DYNA EXTERN> -1844.05344 -3750.06018 0.00000 -2539.81581 0.00000 DYNA PRESS> 0.00000 48.78934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416500 UPDECI: Nonbond update at step 1416520 UPDECI: Nonbond update at step 1416540 UPDECI: Nonbond update at step 1416560 UPDECI: Nonbond update at step 1416580 DYNA> 1416600 2833.20000 -3818.82637 2050.84000 -5869.66637 300.57657 DYNA PROP> 21.20412 -3798.14658 2108.98028 20.67979 1327.53903 DYNA INTERN> 661.95957 912.29325 0.00000 367.53749 284.15485 DYNA EXTERN> -1808.57344 -3740.36775 0.00000 -2546.67033 0.00000 DYNA PRESS> 0.00000 -885.02602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1416600 2833.20000 -3818.82637 2050.84000 -5869.66637 300.57657 DYNA PROP> 21.20412 -3806.41450 2108.98028 12.41187 1327.53903 DYNA INTERN> 661.95957 912.29325 0.00000 367.53749 284.15485 DYNA EXTERN> -1808.57344 -3740.36775 0.00000 -2546.67033 0.00000 DYNA PRESS> 0.00000 -885.02602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416600 UPDECI: Nonbond update at step 1416620 UPDECI: Nonbond update at step 1416640 UPDECI: Nonbond update at step 1416660 UPDECI: Nonbond update at step 1416680 DYNA> 1416700 2833.40000 -3813.51858 1966.07474 -5779.59332 288.15314 DYNA PROP> 21.93493 -3797.65714 2029.12788 15.86144 1670.74531 DYNA INTERN> 674.10387 954.23147 0.00000 377.84190 306.57640 DYNA EXTERN> -1841.51654 -3700.66990 0.00000 -2550.16052 0.00000 DYNA PRESS> 0.00000 -1113.83020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416700 UPDECI: Nonbond update at step 1416720 UPDECI: Nonbond update at step 1416740 UPDECI: Nonbond update at step 1416760 UPDECI: Nonbond update at step 1416780 DYNA> 1416800 2833.60000 -3818.12948 2036.76908 -5854.89856 298.51429 DYNA PROP> 21.39680 -3797.14550 2095.96501 20.98398 2244.32167 DYNA INTERN> 674.96922 945.49750 0.00000 367.13202 285.40493 DYNA EXTERN> -1883.04170 -3678.51122 0.00000 -2566.34931 0.00000 DYNA PRESS> 0.00000 -1496.21445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1416800 2833.60000 -3818.12948 2036.76908 -5854.89856 298.51429 DYNA PROP> 21.39680 -3793.10350 2095.96501 25.02598 2244.32167 DYNA INTERN> 674.96922 945.49750 0.00000 367.13202 285.40493 DYNA EXTERN> -1883.04170 -3678.51122 0.00000 -2566.34931 0.00000 DYNA PRESS> 0.00000 -1496.21445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416800 UPDECI: Nonbond update at step 1416820 UPDECI: Nonbond update at step 1416840 UPDECI: Nonbond update at step 1416860 UPDECI: Nonbond update at step 1416880 DYNA> 1416900 2833.80000 -3816.08960 2024.53961 -5840.62921 296.72191 DYNA PROP> 21.61052 -3796.44480 2084.77618 19.64480 842.74542 DYNA INTERN> 667.21207 914.29338 0.00000 393.93939 298.84134 DYNA EXTERN> -1867.51073 -3705.49144 0.00000 -2541.91322 0.00000 DYNA PRESS> 0.00000 -561.83028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1416900 UPDECI: Nonbond update at step 1416920 UPDECI: Nonbond update at step 1416940 UPDECI: Nonbond update at step 1416960 UPDECI: Nonbond update at step 1416980 DYNA> 1417000 2834.00000 -3818.83678 2057.53143 -5876.36821 301.55728 DYNA PROP> 21.05420 -3797.15250 2115.28541 21.68428 2936.14365 DYNA INTERN> 662.38677 905.60484 0.00000 382.54380 283.98585 DYNA EXTERN> -1840.92346 -3703.10379 0.00000 -2566.86223 0.00000 DYNA PRESS> 0.00000 -1957.42910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2834.00000 -3817.91319 2026.56949 -5844.48268 297.01941 AVER PROP> 21.43514 -3798.11695 2085.94877 19.79624 2146.54910 AVER INTERN> 674.12949 928.57917 0.00000 373.39785 297.75179 AVER EXTERN> -1845.47974 -3719.97937 0.00000 -2552.88188 0.00000 AVER PRESS> 0.00000 -1431.03273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2834.00000 1.50853 25.57768 26.48844 3.74873 FLUC PROP> 0.22822 1.06990 24.86029 1.25899 888.57729 FLUC INTERN> 17.82531 19.72468 0.00000 13.62123 11.09629 FLUC EXTERN> 16.35503 19.71610 0.00000 7.22610 0.00000 FLUC PRESS> 0.00000 592.38486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30850232E-03 2.30850232E-03 E AT STEP 0 : -3799.2724 -3799.2724 CORR. COEFFICIENT : 0.62286928 0.62286928 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1417000 2834.00000 -3818.83678 2057.53143 -5876.36821 301.55728 DYNA PROP> 21.05420 -3798.27365 2115.28541 20.56313 2936.14365 DYNA INTERN> 662.38677 905.60484 0.00000 382.54380 283.98585 DYNA EXTERN> -1840.92346 -3703.10379 0.00000 -2566.86223 0.00000 DYNA PRESS> 0.00000 -1957.42910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417000 UPDECI: Nonbond update at step 1417020 UPDECI: Nonbond update at step 1417040 UPDECI: Nonbond update at step 1417060 UPDECI: Nonbond update at step 1417080 DYNA> 1417100 2834.20000 -3816.65133 1997.72129 -5814.37262 292.79135 DYNA PROP> 21.70496 -3798.34714 2059.25055 18.30419 2074.13604 DYNA INTERN> 675.75284 957.52924 0.00000 375.30270 307.72396 DYNA EXTERN> -1858.69436 -3699.54645 0.00000 -2572.44055 0.00000 DYNA PRESS> 0.00000 -1382.75736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417100 UPDECI: Nonbond update at step 1417120 UPDECI: Nonbond update at step 1417140 UPDECI: Nonbond update at step 1417160 UPDECI: Nonbond update at step 1417180 DYNA> 1417200 2834.40000 -3817.78646 2057.33956 -5875.12602 301.52916 DYNA PROP> 21.59947 -3797.53121 2117.32815 20.25525 2622.30332 DYNA INTERN> 673.56393 955.30336 0.00000 359.05049 282.57794 DYNA EXTERN> -1833.08147 -3759.25648 0.00000 -2553.28377 0.00000 DYNA PRESS> 0.00000 -1748.20221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1417200 2834.40000 -3817.78646 2057.33956 -5875.12602 301.52916 DYNA PROP> 21.59947 -3797.51139 2117.32815 20.27507 2622.30332 DYNA INTERN> 673.56393 955.30336 0.00000 359.05049 282.57794 DYNA EXTERN> -1833.08147 -3759.25648 0.00000 -2553.28377 0.00000 DYNA PRESS> 0.00000 -1748.20221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417200 UPDECI: Nonbond update at step 1417220 UPDECI: Nonbond update at step 1417240 UPDECI: Nonbond update at step 1417260 UPDECI: Nonbond update at step 1417280 DYNA> 1417300 2834.60000 -3815.52468 2018.54354 -5834.06822 295.84311 DYNA PROP> 21.61322 -3797.06619 2080.06747 18.45850 2298.08148 DYNA INTERN> 659.09507 977.45964 0.00000 357.86053 315.74420 DYNA EXTERN> -1855.95313 -3750.64536 0.00000 -2537.62918 0.00000 DYNA PRESS> 0.00000 -1532.05432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417300 UPDECI: Nonbond update at step 1417320 UPDECI: Nonbond update at step 1417340 UPDECI: Nonbond update at step 1417360 UPDECI: Nonbond update at step 1417380 DYNA> 1417400 2834.80000 -3814.96851 1978.69309 -5793.66160 290.00252 DYNA PROP> 21.83636 -3797.07559 2040.50754 17.89292 2625.78190 DYNA INTERN> 704.12335 968.00654 0.00000 379.60703 325.75256 DYNA EXTERN> -1880.87182 -3745.56422 0.00000 -2544.71505 0.00000 DYNA PRESS> 0.00000 -1750.52127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1417400 2834.80000 -3814.96851 1978.69309 -5793.66160 290.00252 DYNA PROP> 21.83636 -3798.15754 2040.50754 16.81097 2625.78190 DYNA INTERN> 704.12335 968.00654 0.00000 379.60703 325.75256 DYNA EXTERN> -1880.87182 -3745.56422 0.00000 -2544.71505 0.00000 DYNA PRESS> 0.00000 -1750.52127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417400 UPDECI: Nonbond update at step 1417420 UPDECI: Nonbond update at step 1417440 UPDECI: Nonbond update at step 1417460 UPDECI: Nonbond update at step 1417480 DYNA> 1417500 2835.00000 -3817.57921 2027.90511 -5845.48432 297.21517 DYNA PROP> 21.42681 -3797.39951 2087.77215 20.17970 3385.75193 DYNA INTERN> 659.82927 959.57168 0.00000 393.65942 292.71436 DYNA EXTERN> -1875.77088 -3730.09928 0.00000 -2545.38888 0.00000 DYNA PRESS> 0.00000 -2257.16795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417500 UPDECI: Nonbond update at step 1417520 UPDECI: Nonbond update at step 1417540 UPDECI: Nonbond update at step 1417560 UPDECI: Nonbond update at step 1417580 DYNA> 1417600 2835.20000 -3818.07651 2023.07804 -5841.15455 296.50770 DYNA PROP> 21.38858 -3796.54430 2082.12115 21.53221 1837.36170 DYNA INTERN> 686.07764 948.98395 0.00000 378.02497 295.41088 DYNA EXTERN> -1849.56697 -3761.21137 0.00000 -2538.87367 0.00000 DYNA PRESS> 0.00000 -1224.90780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1417600 2835.20000 -3818.07651 2023.07804 -5841.15455 296.50770 DYNA PROP> 21.38858 -3801.05999 2082.12115 17.01653 1837.36170 DYNA INTERN> 686.07764 948.98395 0.00000 378.02497 295.41088 DYNA EXTERN> -1849.56697 -3761.21137 0.00000 -2538.87367 0.00000 DYNA PRESS> 0.00000 -1224.90780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417600 UPDECI: Nonbond update at step 1417620 UPDECI: Nonbond update at step 1417640 UPDECI: Nonbond update at step 1417660 UPDECI: Nonbond update at step 1417680 DYNA> 1417700 2835.40000 -3816.66926 2025.04341 -5841.71267 296.79575 DYNA PROP> 21.57312 -3796.83402 2085.08215 19.83525 1174.84416 DYNA INTERN> 670.52727 963.23516 0.00000 363.65220 287.11043 DYNA EXTERN> -1841.06179 -3756.37093 0.00000 -2528.80501 0.00000 DYNA PRESS> 0.00000 -783.22944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417700 UPDECI: Nonbond update at step 1417720 UPDECI: Nonbond update at step 1417740 UPDECI: Nonbond update at step 1417760 UPDECI: Nonbond update at step 1417780 DYNA> 1417800 2835.60000 -3817.80922 2058.99616 -5876.80538 301.77195 DYNA PROP> 21.45872 -3796.81240 2118.05784 20.99682 1721.23900 DYNA INTERN> 685.87153 938.52957 0.00000 371.72233 282.66641 DYNA EXTERN> -1891.76939 -3716.09040 0.00000 -2547.73543 0.00000 DYNA PRESS> 0.00000 -1147.49266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1417800 2835.60000 -3817.80922 2058.99616 -5876.80538 301.77195 DYNA PROP> 21.45872 -3800.24639 2118.05784 17.56283 1721.23900 DYNA INTERN> 685.87153 938.52957 0.00000 371.72233 282.66641 DYNA EXTERN> -1891.76939 -3716.09040 0.00000 -2547.73543 0.00000 DYNA PRESS> 0.00000 -1147.49266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417800 UPDECI: Nonbond update at step 1417820 UPDECI: Nonbond update at step 1417840 UPDECI: Nonbond update at step 1417860 UPDECI: Nonbond update at step 1417880 DYNA> 1417900 2835.80000 -3818.41372 2048.58949 -5867.00321 300.24672 DYNA PROP> 21.15738 -3796.50179 2106.63969 21.91193 1394.40636 DYNA INTERN> 657.42291 929.51209 0.00000 357.30181 301.35739 DYNA EXTERN> -1845.71528 -3723.13803 0.00000 -2543.74409 0.00000 DYNA PRESS> 0.00000 -929.60424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1417900 UPDECI: Nonbond update at step 1417920 UPDECI: Nonbond update at step 1417940 UPDECI: Nonbond update at step 1417960 UPDECI: Nonbond update at step 1417980 DYNA> 1418000 2836.00000 -3817.12793 2000.16625 -5817.29418 293.14969 DYNA PROP> 21.73779 -3796.95821 2060.22229 20.16973 1115.77778 DYNA INTERN> 707.39399 934.43671 0.00000 399.98046 298.17032 DYNA EXTERN> -1879.07488 -3736.40457 0.00000 -2541.79621 0.00000 DYNA PRESS> 0.00000 -743.85185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2836.00000 -3817.11102 2035.22047 -5852.33149 298.28732 AVER PROP> 21.55542 -3797.11747 2095.21477 19.99354 2056.21468 AVER INTERN> 677.50064 943.01474 0.00000 369.91659 295.70741 AVER EXTERN> -1861.16409 -3731.38043 0.00000 -2545.92634 0.00000 AVER PRESS> 0.00000 -1370.80979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2836.00000 1.35104 25.22336 26.04690 3.69680 FLUC PROP> 0.24944 0.55493 24.47175 1.37099 731.13355 FLUC INTERN> 18.20220 20.55913 0.00000 12.34163 12.04241 FLUC EXTERN> 17.60529 25.30472 0.00000 13.77168 0.00000 FLUC PRESS> 0.00000 487.42237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.43902435E-03 1.43902435E-03 E AT STEP 0 : -3797.8377 -3797.8377 CORR. COEFFICIENT : 0.74857726 0.74857726 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1418000 2836.00000 -3817.12793 2000.16625 -5817.29418 293.14969 DYNA PROP> 21.73779 -3805.45915 2060.22229 11.66878 1115.77778 DYNA INTERN> 707.39399 934.43671 0.00000 399.98046 298.17032 DYNA EXTERN> -1879.07488 -3736.40457 0.00000 -2541.79621 0.00000 DYNA PRESS> 0.00000 -743.85185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418000 UPDECI: Nonbond update at step 1418020 UPDECI: Nonbond update at step 1418040 UPDECI: Nonbond update at step 1418060 UPDECI: Nonbond update at step 1418080 DYNA> 1418100 2836.20000 -3817.73034 2043.12039 -5860.85073 299.44516 DYNA PROP> 21.44264 -3797.52783 2103.15384 20.20251 2082.95610 DYNA INTERN> 677.79292 925.47517 0.00000 361.91245 312.44178 DYNA EXTERN> -1878.99452 -3713.85874 0.00000 -2545.61980 0.00000 DYNA PRESS> 0.00000 -1388.63740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418100 UPDECI: Nonbond update at step 1418120 UPDECI: Nonbond update at step 1418140 UPDECI: Nonbond update at step 1418160 UPDECI: Nonbond update at step 1418180 DYNA> 1418200 2836.40000 -3817.98897 2058.69715 -5876.68612 301.72813 DYNA PROP> 21.37750 -3797.13177 2118.35543 20.85719 2824.87136 DYNA INTERN> 674.29923 910.63786 0.00000 401.37435 305.77790 DYNA EXTERN> -1867.54444 -3764.82022 0.00000 -2536.41080 0.00000 DYNA PRESS> 0.00000 -1883.24758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1418200 2836.40000 -3817.98897 2058.69715 -5876.68612 301.72813 DYNA PROP> 21.37750 -3797.72970 2118.35543 20.25927 2824.87136 DYNA INTERN> 674.29923 910.63786 0.00000 401.37435 305.77790 DYNA EXTERN> -1867.54444 -3764.82022 0.00000 -2536.41080 0.00000 DYNA PRESS> 0.00000 -1883.24758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418200 UPDECI: Nonbond update at step 1418220 UPDECI: Nonbond update at step 1418240 UPDECI: Nonbond update at step 1418260 UPDECI: Nonbond update at step 1418280 DYNA> 1418300 2836.60000 -3818.51142 2044.58315 -5863.09457 299.65954 DYNA PROP> 21.33178 -3796.88751 2103.59165 21.62392 2690.85193 DYNA INTERN> 661.64896 921.61697 0.00000 396.33525 289.99995 DYNA EXTERN> -1853.06687 -3729.60904 0.00000 -2550.01979 0.00000 DYNA PRESS> 0.00000 -1793.90129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418300 UPDECI: Nonbond update at step 1418320 UPDECI: Nonbond update at step 1418340 UPDECI: Nonbond update at step 1418360 UPDECI: Nonbond update at step 1418380 DYNA> 1418400 2836.80000 -3814.49392 1992.89040 -5807.38432 292.08332 DYNA PROP> 21.83711 -3796.23048 2054.51848 18.26344 2398.70120 DYNA INTERN> 711.12258 919.09034 0.00000 385.56040 318.98293 DYNA EXTERN> -1877.52271 -3721.29880 0.00000 -2543.31906 0.00000 DYNA PRESS> 0.00000 -1599.13413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1418400 2836.80000 -3814.49392 1992.89040 -5807.38432 292.08332 DYNA PROP> 21.83711 -3796.19314 2054.51848 18.30078 2398.70120 DYNA INTERN> 711.12258 919.09034 0.00000 385.56040 318.98293 DYNA EXTERN> -1877.52271 -3721.29880 0.00000 -2543.31906 0.00000 DYNA PRESS> 0.00000 -1599.13413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418400 UPDECI: Nonbond update at step 1418420 UPDECI: Nonbond update at step 1418440 UPDECI: Nonbond update at step 1418460 UPDECI: Nonbond update at step 1418480 DYNA> 1418500 2837.00000 -3817.14563 2055.35396 -5872.49959 301.23814 DYNA PROP> 21.35053 -3796.13820 2114.14820 21.00743 2352.91902 DYNA INTERN> 700.99851 895.79829 0.00000 389.55043 304.00402 DYNA EXTERN> -1877.80722 -3751.42420 0.00000 -2533.61942 0.00000 DYNA PRESS> 0.00000 -1568.61268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418500 UPDECI: Nonbond update at step 1418520 UPDECI: Nonbond update at step 1418540 UPDECI: Nonbond update at step 1418560 UPDECI: Nonbond update at step 1418580 DYNA> 1418600 2837.20000 -3816.08906 2059.54586 -5875.63492 301.85252 DYNA PROP> 21.32874 -3795.29005 2118.38700 20.79901 2651.97830 DYNA INTERN> 650.73359 911.02719 0.00000 379.13433 318.09905 DYNA EXTERN> -1873.84046 -3728.66977 0.00000 -2532.11884 0.00000 DYNA PRESS> 0.00000 -1767.98553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1418600 2837.20000 -3816.08906 2059.54586 -5875.63492 301.85252 DYNA PROP> 21.32874 -3791.48602 2118.38700 24.60304 2651.97830 DYNA INTERN> 650.73359 911.02719 0.00000 379.13433 318.09905 DYNA EXTERN> -1873.84046 -3728.66977 0.00000 -2532.11884 0.00000 DYNA PRESS> 0.00000 -1767.98553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418600 UPDECI: Nonbond update at step 1418620 UPDECI: Nonbond update at step 1418640 UPDECI: Nonbond update at step 1418660 UPDECI: Nonbond update at step 1418680 DYNA> 1418700 2837.40000 -3815.74339 2046.16600 -5861.90939 299.89153 DYNA PROP> 21.31664 -3794.87505 2104.89308 20.86834 805.04277 DYNA INTERN> 626.94222 959.57329 0.00000 396.37095 285.46381 DYNA EXTERN> -1876.92039 -3725.22745 0.00000 -2528.11180 0.00000 DYNA PRESS> 0.00000 -536.69518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418700 UPDECI: Nonbond update at step 1418720 UPDECI: Nonbond update at step 1418740 UPDECI: Nonbond update at step 1418760 UPDECI: Nonbond update at step 1418780 DYNA> 1418800 2837.60000 -3816.65173 2075.31444 -5891.96617 304.16360 DYNA PROP> 21.23919 -3795.77005 2133.59715 20.88168 955.54845 DYNA INTERN> 640.32320 918.74384 0.00000 366.22326 301.54002 DYNA EXTERN> -1880.92114 -3696.03818 0.00000 -2541.83716 0.00000 DYNA PRESS> 0.00000 -637.03230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1418800 2837.60000 -3816.65173 2075.31444 -5891.96617 304.16360 DYNA PROP> 21.23919 -3798.65207 2133.59715 17.99966 955.54845 DYNA INTERN> 640.32320 918.74384 0.00000 366.22326 301.54002 DYNA EXTERN> -1880.92114 -3696.03818 0.00000 -2541.83716 0.00000 DYNA PRESS> 0.00000 -637.03230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418800 UPDECI: Nonbond update at step 1418820 UPDECI: Nonbond update at step 1418840 UPDECI: Nonbond update at step 1418860 UPDECI: Nonbond update at step 1418880 DYNA> 1418900 2837.80000 -3817.08394 2037.17809 -5854.26204 298.57424 DYNA PROP> 21.11194 -3796.13454 2095.09453 20.94940 1230.57402 DYNA INTERN> 638.62916 919.96726 0.00000 392.62614 319.26277 DYNA EXTERN> -1869.31073 -3705.05313 0.00000 -2550.38350 0.00000 DYNA PRESS> 0.00000 -820.38268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1418900 UPDECI: Nonbond update at step 1418920 UPDECI: Nonbond update at step 1418940 UPDECI: Nonbond update at step 1418960 UPDECI: Nonbond update at step 1418980 DYNA> 1419000 2838.00000 -3817.32562 2033.39750 -5850.72312 298.02014 DYNA PROP> 21.18482 -3796.69658 2092.00014 20.62904 1394.43604 DYNA INTERN> 674.09577 912.52014 0.00000 374.28350 306.22674 DYNA EXTERN> -1830.40156 -3728.26146 0.00000 -2559.18624 0.00000 DYNA PRESS> 0.00000 -929.62403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2838.00000 -3816.23711 2027.37222 -5843.60933 297.13706 AVER PROP> 21.51270 -3796.28572 2087.22216 19.95139 2037.14602 AVER INTERN> 676.73274 931.84396 0.00000 381.12326 303.24448 AVER EXTERN> -1866.01572 -3729.66150 0.00000 -2540.87654 0.00000 AVER PRESS> 0.00000 -1358.09735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2838.00000 1.30903 22.76528 23.42920 3.33654 FLUC PROP> 0.21882 0.79963 22.15157 1.10493 718.59118 FLUC INTERN> 18.45556 21.86360 0.00000 11.07648 12.03196 FLUC EXTERN> 17.10788 18.32169 0.00000 9.25261 0.00000 FLUC PRESS> 0.00000 479.06079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77686149E-03 1.77686149E-03 E AT STEP 0 : -3797.1750 -3797.1750 CORR. COEFFICIENT : 0.64146371 0.64146371 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1419000 2838.00000 -3817.32562 2033.39750 -5850.72312 298.02014 DYNA PROP> 21.18482 -3803.57689 2092.00014 13.74873 1394.43604 DYNA INTERN> 674.09577 912.52014 0.00000 374.28350 306.22674 DYNA EXTERN> -1830.40156 -3728.26146 0.00000 -2559.18624 0.00000 DYNA PRESS> 0.00000 -929.62403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419000 UPDECI: Nonbond update at step 1419020 UPDECI: Nonbond update at step 1419040 UPDECI: Nonbond update at step 1419060 UPDECI: Nonbond update at step 1419080 DYNA> 1419100 2838.20000 -3816.18721 1992.64593 -5808.83314 292.04749 DYNA PROP> 21.58106 -3796.74109 2052.54343 19.44612 2511.95863 DYNA INTERN> 701.32243 915.25784 0.00000 364.24366 313.50803 DYNA EXTERN> -1814.36342 -3720.49440 0.00000 -2568.30728 0.00000 DYNA PRESS> 0.00000 -1674.63909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419100 UPDECI: Nonbond update at step 1419120 UPDECI: Nonbond update at step 1419140 UPDECI: Nonbond update at step 1419160 UPDECI: Nonbond update at step 1419180 DYNA> 1419200 2838.40000 -3815.25489 2043.01099 -5858.26589 299.42912 DYNA PROP> 21.42152 -3796.84424 2103.38382 18.41065 2350.15877 DYNA INTERN> 670.51948 942.78016 0.00000 367.72848 292.01991 DYNA EXTERN> -1865.39253 -3678.27175 0.00000 -2587.64964 0.00000 DYNA PRESS> 0.00000 -1566.77251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1419200 2838.40000 -3815.25489 2043.01099 -5858.26589 299.42912 DYNA PROP> 21.42152 -3797.59156 2103.38382 17.66333 2350.15877 DYNA INTERN> 670.51948 942.78016 0.00000 367.72848 292.01991 DYNA EXTERN> -1865.39253 -3678.27175 0.00000 -2587.64964 0.00000 DYNA PRESS> 0.00000 -1566.77251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419200 UPDECI: Nonbond update at step 1419220 UPDECI: Nonbond update at step 1419240 UPDECI: Nonbond update at step 1419260 UPDECI: Nonbond update at step 1419280 DYNA> 1419300 2838.60000 -3815.90764 2022.62191 -5838.52955 296.44085 DYNA PROP> 21.24947 -3795.72320 2081.75356 20.18445 1778.04944 DYNA INTERN> 657.31338 944.18671 0.00000 367.16105 311.80324 DYNA EXTERN> -1849.79804 -3700.97843 0.00000 -2568.21746 0.00000 DYNA PRESS> 0.00000 -1185.36629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419300 UPDECI: Nonbond update at step 1419320 UPDECI: Nonbond update at step 1419340 UPDECI: Nonbond update at step 1419360 UPDECI: Nonbond update at step 1419380 DYNA> 1419400 2838.80000 -3816.54328 2052.21342 -5868.75670 300.77786 DYNA PROP> 21.19883 -3795.45839 2109.91434 21.08489 2264.01980 DYNA INTERN> 671.57308 899.32013 0.00000 343.86971 310.34789 DYNA EXTERN> -1846.11227 -3674.60503 0.00000 -2573.15022 0.00000 DYNA PRESS> 0.00000 -1509.34653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1419400 2838.80000 -3816.54328 2052.21342 -5868.75670 300.77786 DYNA PROP> 21.19883 -3800.95976 2109.91434 15.58352 2264.01980 DYNA INTERN> 671.57308 899.32013 0.00000 343.86971 310.34789 DYNA EXTERN> -1846.11227 -3674.60503 0.00000 -2573.15022 0.00000 DYNA PRESS> 0.00000 -1509.34653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419400 UPDECI: Nonbond update at step 1419420 UPDECI: Nonbond update at step 1419440 UPDECI: Nonbond update at step 1419460 UPDECI: Nonbond update at step 1419480 DYNA> 1419500 2839.00000 -3814.71815 1993.77169 -5808.48984 292.21248 DYNA PROP> 21.48229 -3795.78580 2053.04165 18.93235 2610.10598 DYNA INTERN> 697.81105 906.48611 0.00000 355.45765 322.19812 DYNA EXTERN> -1822.96915 -3699.48307 0.00000 -2567.99055 0.00000 DYNA PRESS> 0.00000 -1740.07065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419500 UPDECI: Nonbond update at step 1419520 UPDECI: Nonbond update at step 1419540 UPDECI: Nonbond update at step 1419560 UPDECI: Nonbond update at step 1419580 DYNA> 1419600 2839.20000 -3814.44804 1998.16000 -5812.60804 292.85564 DYNA PROP> 21.63405 -3795.91601 2058.08992 18.53203 1064.51851 DYNA INTERN> 688.20108 938.94091 0.00000 364.87081 290.28551 DYNA EXTERN> -1817.20197 -3703.73548 0.00000 -2573.96889 0.00000 DYNA PRESS> 0.00000 -709.67900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1419600 2839.20000 -3814.44804 1998.16000 -5812.60804 292.85564 DYNA PROP> 21.63405 -3799.30972 2058.08992 15.13832 1064.51851 DYNA INTERN> 688.20108 938.94091 0.00000 364.87081 290.28551 DYNA EXTERN> -1817.20197 -3703.73548 0.00000 -2573.96889 0.00000 DYNA PRESS> 0.00000 -709.67900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419600 UPDECI: Nonbond update at step 1419620 UPDECI: Nonbond update at step 1419640 UPDECI: Nonbond update at step 1419660 UPDECI: Nonbond update at step 1419680 DYNA> 1419700 2839.40000 -3814.88980 2040.79938 -5855.68919 299.10498 DYNA PROP> 21.29011 -3795.43811 2099.81291 19.45169 1370.47779 DYNA INTERN> 673.15106 944.26996 0.00000 374.50518 289.42666 DYNA EXTERN> -1844.19953 -3727.53814 0.00000 -2565.30437 0.00000 DYNA PRESS> 0.00000 -913.65186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419700 UPDECI: Nonbond update at step 1419720 UPDECI: Nonbond update at step 1419740 UPDECI: Nonbond update at step 1419760 UPDECI: Nonbond update at step 1419780 DYNA> 1419800 2839.60000 -3814.54436 1988.97293 -5803.51729 291.50916 DYNA PROP> 21.41972 -3794.34483 2048.05079 20.19953 1543.34596 DYNA INTERN> 679.25115 945.36556 0.00000 359.75504 310.12834 DYNA EXTERN> -1817.58643 -3723.44547 0.00000 -2556.98548 0.00000 DYNA PRESS> 0.00000 -1028.89731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1419800 2839.60000 -3814.54436 1988.97293 -5803.51729 291.50916 DYNA PROP> 21.41972 -3792.26370 2048.05079 22.28066 1543.34596 DYNA INTERN> 679.25115 945.36556 0.00000 359.75504 310.12834 DYNA EXTERN> -1817.58643 -3723.44547 0.00000 -2556.98548 0.00000 DYNA PRESS> 0.00000 -1028.89731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419800 UPDECI: Nonbond update at step 1419820 UPDECI: Nonbond update at step 1419840 UPDECI: Nonbond update at step 1419860 UPDECI: Nonbond update at step 1419880 DYNA> 1419900 2839.80000 -3815.55669 2048.16603 -5863.72273 300.18466 DYNA PROP> 21.04670 -3794.82063 2105.88949 20.73606 2539.04518 DYNA INTERN> 655.06555 915.11350 0.00000 363.60176 318.41458 DYNA EXTERN> -1838.45626 -3729.10888 0.00000 -2548.35299 0.00000 DYNA PRESS> 0.00000 -1692.69679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1419900 UPDECI: Nonbond update at step 1419920 UPDECI: Nonbond update at step 1419940 UPDECI: Nonbond update at step 1419960 UPDECI: Nonbond update at step 1419980 DYNA> 1420000 2840.00000 -3813.30122 2032.51415 -5845.81537 297.89068 DYNA PROP> 21.49459 -3794.00422 2091.46288 19.29700 1671.04247 DYNA INTERN> 668.02187 916.25631 0.00000 368.12585 305.26718 DYNA EXTERN> -1852.26705 -3710.99195 0.00000 -2540.22759 0.00000 DYNA PRESS> 0.00000 -1114.02831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2840.00000 -3815.29275 2022.45634 -5837.74909 296.41658 AVER PROP> 21.34846 -3795.55845 2081.65510 19.73430 2147.70820 AVER INTERN> 666.03304 931.97316 0.00000 370.34815 302.97254 AVER EXTERN> -1839.15337 -3703.54474 0.00000 -2566.37786 0.00000 AVER PRESS> 0.00000 -1431.80547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2840.00000 1.45339 24.25113 25.03045 3.55431 FLUC PROP> 0.23784 0.83083 23.51274 1.27660 779.41236 FLUC INTERN> 18.32528 21.14891 0.00000 13.53695 13.02424 FLUC EXTERN> 18.59275 15.90853 0.00000 11.55164 0.00000 FLUC PRESS> 0.00000 519.60824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.63450894E-03 2.63450894E-03 E AT STEP 0 : -3796.8770 -3796.8770 CORR. COEFFICIENT : 0.91536486 0.91536486 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1420000 2840.00000 -3813.30122 2032.51415 -5845.81537 297.89068 DYNA PROP> 21.49459 -3790.93891 2091.46288 22.36231 1671.04247 DYNA INTERN> 668.02187 916.25631 0.00000 368.12585 305.26718 DYNA EXTERN> -1852.26705 -3710.99195 0.00000 -2540.22759 0.00000 DYNA PRESS> 0.00000 -1114.02831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420000 UPDECI: Nonbond update at step 1420020 UPDECI: Nonbond update at step 1420040 UPDECI: Nonbond update at step 1420060 UPDECI: Nonbond update at step 1420080 DYNA> 1420100 2840.20000 -3813.24410 2059.28704 -5872.53114 301.81458 DYNA PROP> 21.07457 -3792.80218 2117.28560 20.44192 863.84714 DYNA INTERN> 659.63344 902.78410 0.00000 379.28429 283.55961 DYNA EXTERN> -1859.89443 -3704.34376 0.00000 -2533.55439 0.00000 DYNA PRESS> 0.00000 -575.89809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420100 UPDECI: Nonbond update at step 1420120 UPDECI: Nonbond update at step 1420140 UPDECI: Nonbond update at step 1420160 UPDECI: Nonbond update at step 1420180 DYNA> 1420200 2840.40000 -3811.56770 2026.88154 -5838.44924 297.06515 DYNA PROP> 21.06922 -3791.90520 2085.02511 19.66251 1907.03767 DYNA INTERN> 642.25216 929.74754 0.00000 380.05210 335.92178 DYNA EXTERN> -1845.99925 -3748.00466 0.00000 -2532.41890 0.00000 DYNA PRESS> 0.00000 -1271.35845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1420200 2840.40000 -3811.56770 2026.88154 -5838.44924 297.06515 DYNA PROP> 21.06922 -3785.78601 2085.02511 25.78170 1907.03767 DYNA INTERN> 642.25216 929.74754 0.00000 380.05210 335.92178 DYNA EXTERN> -1845.99925 -3748.00466 0.00000 -2532.41890 0.00000 DYNA PRESS> 0.00000 -1271.35845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420200 UPDECI: Nonbond update at step 1420220 UPDECI: Nonbond update at step 1420240 UPDECI: Nonbond update at step 1420260 UPDECI: Nonbond update at step 1420280 DYNA> 1420300 2840.60000 -3811.77326 2047.30127 -5859.07454 300.05792 DYNA PROP> 20.95910 -3791.68553 2104.64020 20.08773 1374.98882 DYNA INTERN> 638.31235 935.41838 0.00000 393.19823 299.01845 DYNA EXTERN> -1838.95506 -3749.48051 0.00000 -2536.58637 0.00000 DYNA PRESS> 0.00000 -916.65921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420300 UPDECI: Nonbond update at step 1420320 UPDECI: Nonbond update at step 1420340 UPDECI: Nonbond update at step 1420360 UPDECI: Nonbond update at step 1420380 DYNA> 1420400 2840.80000 -3811.72631 2029.16233 -5840.88865 297.39943 DYNA PROP> 21.04854 -3791.67145 2086.57366 20.05486 2667.57672 DYNA INTERN> 666.51632 925.53760 0.00000 384.18607 292.80826 DYNA EXTERN> -1873.52910 -3687.39790 0.00000 -2549.00989 0.00000 DYNA PRESS> 0.00000 -1778.38448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1420400 2840.80000 -3811.72631 2029.16233 -5840.88865 297.39943 DYNA PROP> 21.04854 -3789.80385 2086.57366 21.92246 2667.57672 DYNA INTERN> 666.51632 925.53760 0.00000 384.18607 292.80826 DYNA EXTERN> -1873.52910 -3687.39790 0.00000 -2549.00989 0.00000 DYNA PRESS> 0.00000 -1778.38448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420400 UPDECI: Nonbond update at step 1420420 UPDECI: Nonbond update at step 1420440 UPDECI: Nonbond update at step 1420460 UPDECI: Nonbond update at step 1420480 DYNA> 1420500 2841.00000 -3809.52175 2010.73789 -5820.25964 294.69909 DYNA PROP> 21.70306 -3792.05196 2071.31352 17.46980 2583.52138 DYNA INTERN> 686.14179 959.44856 0.00000 383.07126 291.14101 DYNA EXTERN> -1869.75407 -3714.81081 0.00000 -2555.49739 0.00000 DYNA PRESS> 0.00000 -1722.34759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420500 UPDECI: Nonbond update at step 1420520 UPDECI: Nonbond update at step 1420540 UPDECI: Nonbond update at step 1420560 UPDECI: Nonbond update at step 1420580 DYNA> 1420600 2841.20000 -3811.88140 1997.78197 -5809.66337 292.80024 DYNA PROP> 21.60495 -3793.31810 2057.48221 18.56330 2577.77366 DYNA INTERN> 697.97458 954.50122 0.00000 364.20566 301.85142 DYNA EXTERN> -1853.48711 -3717.13241 0.00000 -2557.57673 0.00000 DYNA PRESS> 0.00000 -1718.51577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1420600 2841.20000 -3811.88140 1997.78197 -5809.66337 292.80024 DYNA PROP> 21.60495 -3791.99157 2057.48221 19.88983 2577.77366 DYNA INTERN> 697.97458 954.50122 0.00000 364.20566 301.85142 DYNA EXTERN> -1853.48711 -3717.13241 0.00000 -2557.57673 0.00000 DYNA PRESS> 0.00000 -1718.51577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420600 UPDECI: Nonbond update at step 1420620 UPDECI: Nonbond update at step 1420640 UPDECI: Nonbond update at step 1420660 UPDECI: Nonbond update at step 1420680 DYNA> 1420700 2841.40000 -3813.27402 2037.47365 -5850.74767 298.61756 DYNA PROP> 21.33710 -3793.63043 2095.96812 19.64359 2236.72372 DYNA INTERN> 683.27297 917.49423 0.00000 379.53529 294.51701 DYNA EXTERN> -1879.68754 -3685.87109 0.00000 -2560.00856 0.00000 DYNA PRESS> 0.00000 -1491.14915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420700 UPDECI: Nonbond update at step 1420720 UPDECI: Nonbond update at step 1420740 UPDECI: Nonbond update at step 1420760 UPDECI: Nonbond update at step 1420780 DYNA> 1420800 2841.60000 -3811.92289 2023.97882 -5835.90171 296.63972 DYNA PROP> 21.56407 -3793.35156 2084.05222 18.57133 1390.84385 DYNA INTERN> 676.87344 949.36517 0.00000 368.33615 280.61175 DYNA EXTERN> -1843.31312 -3718.23494 0.00000 -2549.54015 0.00000 DYNA PRESS> 0.00000 -927.22924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1420800 2841.60000 -3811.92289 2023.97882 -5835.90171 296.63972 DYNA PROP> 21.56407 -3795.69630 2084.05222 16.22659 1390.84385 DYNA INTERN> 676.87344 949.36517 0.00000 368.33615 280.61175 DYNA EXTERN> -1843.31312 -3718.23494 0.00000 -2549.54015 0.00000 DYNA PRESS> 0.00000 -927.22924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420800 UPDECI: Nonbond update at step 1420820 UPDECI: Nonbond update at step 1420840 UPDECI: Nonbond update at step 1420860 UPDECI: Nonbond update at step 1420880 DYNA> 1420900 2841.80000 -3810.60642 2000.48757 -5811.09398 293.19678 DYNA PROP> 21.67290 -3792.72114 2061.65991 17.88527 1567.98581 DYNA INTERN> 696.65680 948.37678 0.00000 378.24845 287.17603 DYNA EXTERN> -1833.09940 -3768.11144 0.00000 -2520.34120 0.00000 DYNA PRESS> 0.00000 -1045.32388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1420900 UPDECI: Nonbond update at step 1420920 UPDECI: Nonbond update at step 1420940 UPDECI: Nonbond update at step 1420960 UPDECI: Nonbond update at step 1420980 DYNA> 1421000 2842.00000 -3812.21384 2020.58974 -5832.80358 296.14301 DYNA PROP> 21.69068 -3793.59381 2081.04344 18.62003 2982.44356 DYNA INTERN> 705.54441 889.19556 0.00000 360.65319 309.76582 DYNA EXTERN> -1852.20734 -3707.18979 0.00000 -2538.56543 0.00000 DYNA PRESS> 0.00000 -1988.29571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2842.00000 -3812.18577 2028.04674 -5840.23251 297.23592 AVER PROP> 21.26427 -3792.63575 2086.70314 19.55002 2054.96325 AVER INTERN> 666.43208 932.35814 0.00000 381.88163 298.73121 AVER EXTERN> -1856.73260 -3718.88799 0.00000 -2544.01499 0.00000 AVER PRESS> 0.00000 -1369.97550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2842.00000 1.33459 24.22794 24.90088 3.55091 FLUC PROP> 0.24495 0.68555 23.61684 1.20231 779.50616 FLUC INTERN> 19.43319 19.08976 0.00000 13.42798 12.60207 FLUC EXTERN> 19.40350 23.79612 0.00000 10.76111 0.00000 FLUC PRESS> 0.00000 519.67077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.26460245E-04 -7.26460245E-04 E AT STEP 0 : -3792.2722 -3792.2722 CORR. COEFFICIENT : -0.30590242 -0.30590242 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1421000 2842.00000 -3812.21384 2020.58974 -5832.80358 296.14301 DYNA PROP> 21.69068 -3793.08475 2081.04344 19.12909 2982.44356 DYNA INTERN> 705.54441 889.19556 0.00000 360.65319 309.76582 DYNA EXTERN> -1852.20734 -3707.18979 0.00000 -2538.56543 0.00000 DYNA PRESS> 0.00000 -1988.29571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421000 UPDECI: Nonbond update at step 1421020 UPDECI: Nonbond update at step 1421040 UPDECI: Nonbond update at step 1421060 UPDECI: Nonbond update at step 1421080 DYNA> 1421100 2842.20000 -3813.81014 2079.87948 -5893.68962 304.83267 DYNA PROP> 21.37772 -3793.46321 2138.48479 20.34692 2557.41622 DYNA INTERN> 666.03235 908.92831 0.00000 401.45348 287.81887 DYNA EXTERN> -1884.00694 -3728.99095 0.00000 -2544.92473 0.00000 DYNA PRESS> 0.00000 -1704.94415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421100 UPDECI: Nonbond update at step 1421120 UPDECI: Nonbond update at step 1421140 UPDECI: Nonbond update at step 1421160 UPDECI: Nonbond update at step 1421180 DYNA> 1421200 2842.40000 -3811.16182 2004.95917 -5816.12100 293.85215 DYNA PROP> 21.42699 -3792.71101 2065.27965 18.45081 2424.20899 DYNA INTERN> 669.99466 961.91799 0.00000 405.16866 291.76358 DYNA EXTERN> -1894.25754 -3711.80282 0.00000 -2538.90552 0.00000 DYNA PRESS> 0.00000 -1616.13933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1421200 2842.40000 -3811.16182 2004.95917 -5816.12100 293.85215 DYNA PROP> 21.42699 -3796.82160 2065.27965 14.34022 2424.20899 DYNA INTERN> 669.99466 961.91799 0.00000 405.16866 291.76358 DYNA EXTERN> -1894.25754 -3711.80282 0.00000 -2538.90552 0.00000 DYNA PRESS> 0.00000 -1616.13933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421200 UPDECI: Nonbond update at step 1421220 UPDECI: Nonbond update at step 1421240 UPDECI: Nonbond update at step 1421260 UPDECI: Nonbond update at step 1421280 DYNA> 1421300 2842.60000 -3812.60874 2041.46175 -5854.07049 299.20206 DYNA PROP> 21.18214 -3791.72727 2099.75518 20.88147 1550.82194 DYNA INTERN> 651.14676 912.56728 0.00000 400.46641 318.08256 DYNA EXTERN> -1884.93308 -3721.42213 0.00000 -2529.97830 0.00000 DYNA PRESS> 0.00000 -1033.88129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421300 UPDECI: Nonbond update at step 1421320 UPDECI: Nonbond update at step 1421340 UPDECI: Nonbond update at step 1421360 UPDECI: Nonbond update at step 1421380 DYNA> 1421400 2842.80000 -3810.76344 2014.06467 -5824.82811 295.18667 DYNA PROP> 21.66464 -3793.50369 2075.16495 17.25974 3213.52165 DYNA INTERN> 674.66732 960.70478 0.00000 387.89446 281.19760 DYNA EXTERN> -1828.90827 -3745.23636 0.00000 -2555.14764 0.00000 DYNA PRESS> 0.00000 -2142.34777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1421400 2842.80000 -3810.76344 2014.06467 -5824.82811 295.18667 DYNA PROP> 21.66464 -3790.41548 2075.16495 20.34795 3213.52165 DYNA INTERN> 674.66732 960.70478 0.00000 387.89446 281.19760 DYNA EXTERN> -1828.90827 -3745.23636 0.00000 -2555.14764 0.00000 DYNA PRESS> 0.00000 -2142.34777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421400 UPDECI: Nonbond update at step 1421420 UPDECI: Nonbond update at step 1421440 UPDECI: Nonbond update at step 1421460 UPDECI: Nonbond update at step 1421480 DYNA> 1421500 2843.00000 -3809.11031 1983.87087 -5792.98118 290.76139 DYNA PROP> 21.72271 -3791.70226 2044.47961 17.40805 1199.24233 DYNA INTERN> 664.36327 946.99196 0.00000 389.64506 301.28814 DYNA EXTERN> -1847.78894 -3704.09509 0.00000 -2543.38558 0.00000 DYNA PRESS> 0.00000 -799.49489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421500 UPDECI: Nonbond update at step 1421520 UPDECI: Nonbond update at step 1421540 UPDECI: Nonbond update at step 1421560 UPDECI: Nonbond update at step 1421580 DYNA> 1421600 2843.20000 -3809.82888 2034.03316 -5843.86204 298.11331 DYNA PROP> 21.29594 -3790.41155 2092.82342 19.41733 3088.79311 DYNA INTERN> 680.27975 910.35579 0.00000 369.05485 300.45617 DYNA EXTERN> -1864.12219 -3718.86579 0.00000 -2521.02062 0.00000 DYNA PRESS> 0.00000 -2059.19541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1421600 2843.20000 -3809.82888 2034.03316 -5843.86204 298.11331 DYNA PROP> 21.29594 -3782.53493 2092.82342 27.29395 3088.79311 DYNA INTERN> 680.27975 910.35579 0.00000 369.05485 300.45617 DYNA EXTERN> -1864.12219 -3718.86579 0.00000 -2521.02062 0.00000 DYNA PRESS> 0.00000 -2059.19541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421600 UPDECI: Nonbond update at step 1421620 UPDECI: Nonbond update at step 1421640 UPDECI: Nonbond update at step 1421660 UPDECI: Nonbond update at step 1421680 DYNA> 1421700 2843.40000 -3809.13843 2058.25165 -5867.39008 301.66284 DYNA PROP> 21.39874 -3789.98989 2117.07102 19.14854 991.16410 DYNA INTERN> 661.21732 901.58602 0.00000 403.16781 307.88488 DYNA EXTERN> -1892.53071 -3731.66529 0.00000 -2517.05011 0.00000 DYNA PRESS> 0.00000 -660.77607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421700 UPDECI: Nonbond update at step 1421720 UPDECI: Nonbond update at step 1421740 UPDECI: Nonbond update at step 1421760 UPDECI: Nonbond update at step 1421780 DYNA> 1421800 2843.60000 -3809.75525 2033.64435 -5843.39961 298.05632 DYNA PROP> 21.33240 -3789.81260 2091.91997 19.94265 1845.88100 DYNA INTERN> 647.26035 951.31754 0.00000 376.05621 306.74909 DYNA EXTERN> -1878.96320 -3735.03324 0.00000 -2510.78636 0.00000 DYNA PRESS> 0.00000 -1230.58733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1421800 2843.60000 -3809.75525 2033.64435 -5843.39961 298.05632 DYNA PROP> 21.33240 -3785.33732 2091.91997 24.41793 1845.88100 DYNA INTERN> 647.26035 951.31754 0.00000 376.05621 306.74909 DYNA EXTERN> -1878.96320 -3735.03324 0.00000 -2510.78636 0.00000 DYNA PRESS> 0.00000 -1230.58733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421800 UPDECI: Nonbond update at step 1421820 UPDECI: Nonbond update at step 1421840 UPDECI: Nonbond update at step 1421860 UPDECI: Nonbond update at step 1421880 DYNA> 1421900 2843.80000 -3811.39943 2035.92897 -5847.32840 298.39116 DYNA PROP> 21.04345 -3790.43197 2093.40642 20.96746 2506.97869 DYNA INTERN> 666.40123 924.67515 0.00000 376.09762 290.69633 DYNA EXTERN> -1850.82980 -3729.04922 0.00000 -2525.31972 0.00000 DYNA PRESS> 0.00000 -1671.31912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1421900 UPDECI: Nonbond update at step 1421920 UPDECI: Nonbond update at step 1421940 UPDECI: Nonbond update at step 1421960 UPDECI: Nonbond update at step 1421980 DYNA> 1422000 2844.00000 -3809.65202 2007.67935 -5817.33136 294.25082 DYNA PROP> 21.47589 -3790.78072 2066.86117 18.87130 1082.52700 DYNA INTERN> 665.91684 930.60849 0.00000 413.20096 292.89772 DYNA EXTERN> -1874.12713 -3712.01413 0.00000 -2533.81413 0.00000 DYNA PRESS> 0.00000 -721.68467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2844.00000 -3811.12357 2033.11438 -5844.23795 297.97865 AVER PROP> 21.32644 -3791.51293 2091.95283 19.61064 2098.51499 AVER INTERN> 664.74227 929.73023 0.00000 386.90214 300.71165 AVER EXTERN> -1866.42605 -3727.24922 0.00000 -2532.64897 0.00000 AVER PRESS> 0.00000 -1399.01000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2844.00000 1.63195 24.85298 25.52683 3.64252 FLUC PROP> 0.21164 1.17890 24.24085 1.14859 774.18604 FLUC INTERN> 17.17582 18.72431 0.00000 13.13345 12.18712 FLUC EXTERN> 19.38336 19.07625 0.00000 12.69197 0.00000 FLUC PRESS> 0.00000 516.12403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.49771953E-03 3.49771953E-03 E AT STEP 0 : -3793.2635 -3793.2635 CORR. COEFFICIENT : 0.85647685 0.85647685 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1422000 2844.00000 -3809.65202 2007.67935 -5817.33136 294.25082 DYNA PROP> 21.47589 -3796.19097 2066.86117 13.46105 1082.52700 DYNA INTERN> 665.91684 930.60849 0.00000 413.20096 292.89772 DYNA EXTERN> -1874.12713 -3712.01413 0.00000 -2533.81413 0.00000 DYNA PRESS> 0.00000 -721.68467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422000 UPDECI: Nonbond update at step 1422020 UPDECI: Nonbond update at step 1422040 UPDECI: Nonbond update at step 1422060 UPDECI: Nonbond update at step 1422080 DYNA> 1422100 2844.20000 -3810.46682 2033.00632 -5843.47314 297.96281 DYNA PROP> 21.29563 -3791.58128 2092.06145 18.88554 2549.72211 DYNA INTERN> 682.39661 918.36379 0.00000 361.39084 316.80072 DYNA EXTERN> -1876.15820 -3697.27688 0.00000 -2548.99003 0.00000 DYNA PRESS> 0.00000 -1699.81474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422100 UPDECI: Nonbond update at step 1422120 UPDECI: Nonbond update at step 1422140 UPDECI: Nonbond update at step 1422160 UPDECI: Nonbond update at step 1422180 DYNA> 1422200 2844.40000 -3810.25789 2021.55088 -5831.80877 296.28387 DYNA PROP> 21.28912 -3791.13550 2080.61489 19.12240 3353.46242 DYNA INTERN> 663.61775 947.92947 0.00000 372.22446 312.70999 DYNA EXTERN> -1887.64925 -3691.43288 0.00000 -2549.20832 0.00000 DYNA PRESS> 0.00000 -2235.64161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1422200 2844.40000 -3810.25789 2021.55088 -5831.80877 296.28387 DYNA PROP> 21.28912 -3792.53639 2080.61489 17.72150 3353.46242 DYNA INTERN> 663.61775 947.92947 0.00000 372.22446 312.70999 DYNA EXTERN> -1887.64925 -3691.43288 0.00000 -2549.20832 0.00000 DYNA PRESS> 0.00000 -2235.64161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422200 UPDECI: Nonbond update at step 1422220 UPDECI: Nonbond update at step 1422240 UPDECI: Nonbond update at step 1422260 UPDECI: Nonbond update at step 1422280 DYNA> 1422300 2844.60000 -3811.53560 2036.43052 -5847.96612 298.46467 DYNA PROP> 21.08023 -3791.08768 2094.23425 20.44792 2077.75212 DYNA INTERN> 675.50750 896.09481 0.00000 400.98610 277.47972 DYNA EXTERN> -1841.27087 -3709.45283 0.00000 -2547.31055 0.00000 DYNA PRESS> 0.00000 -1385.16808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422300 UPDECI: Nonbond update at step 1422320 UPDECI: Nonbond update at step 1422340 UPDECI: Nonbond update at step 1422360 UPDECI: Nonbond update at step 1422380 DYNA> 1422400 2844.80000 -3809.89473 2040.13378 -5850.02851 299.00743 DYNA PROP> 21.28095 -3790.70276 2098.79270 19.19197 1058.08591 DYNA INTERN> 642.38073 928.29224 0.00000 406.63412 302.87441 DYNA EXTERN> -1854.22196 -3755.75844 0.00000 -2520.22960 0.00000 DYNA PRESS> 0.00000 -705.39061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1422400 2844.80000 -3809.89473 2040.13378 -5850.02851 299.00743 DYNA PROP> 21.28095 -3798.60638 2098.79270 11.28836 1058.08591 DYNA INTERN> 642.38073 928.29224 0.00000 406.63412 302.87441 DYNA EXTERN> -1854.22196 -3755.75844 0.00000 -2520.22960 0.00000 DYNA PRESS> 0.00000 -705.39061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422400 UPDECI: Nonbond update at step 1422420 UPDECI: Nonbond update at step 1422440 UPDECI: Nonbond update at step 1422460 UPDECI: Nonbond update at step 1422480 DYNA> 1422500 2845.00000 -3808.12229 2048.40076 -5856.52305 300.21906 DYNA PROP> 21.22210 -3789.48521 2107.57235 18.63709 3005.87783 DYNA INTERN> 660.79692 928.01366 0.00000 366.94863 301.63707 DYNA EXTERN> -1888.16273 -3697.71175 0.00000 -2528.04484 0.00000 DYNA PRESS> 0.00000 -2003.91856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422500 UPDECI: Nonbond update at step 1422520 UPDECI: Nonbond update at step 1422540 UPDECI: Nonbond update at step 1422560 UPDECI: Nonbond update at step 1422580 DYNA> 1422600 2845.20000 -3808.71928 2071.48298 -5880.20226 303.60205 DYNA PROP> 21.13671 -3789.71009 2129.98068 19.00919 1704.76242 DYNA INTERN> 633.81971 943.07734 0.00000 391.35596 299.55847 DYNA EXTERN> -1893.61172 -3730.35480 0.00000 -2524.04722 0.00000 DYNA PRESS> 0.00000 -1136.50828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1422600 2845.20000 -3808.71928 2071.48298 -5880.20226 303.60205 DYNA PROP> 21.13671 -3794.08613 2129.98068 14.63315 1704.76242 DYNA INTERN> 633.81971 943.07734 0.00000 391.35596 299.55847 DYNA EXTERN> -1893.61172 -3730.35480 0.00000 -2524.04722 0.00000 DYNA PRESS> 0.00000 -1136.50828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422600 UPDECI: Nonbond update at step 1422620 UPDECI: Nonbond update at step 1422640 UPDECI: Nonbond update at step 1422660 UPDECI: Nonbond update at step 1422680 DYNA> 1422700 2845.40000 -3809.67552 2071.01371 -5880.68924 303.53328 DYNA PROP> 21.11598 -3789.44800 2128.18819 20.22752 1629.46036 DYNA INTERN> 646.30756 906.18709 0.00000 394.75292 288.65614 DYNA EXTERN> -1856.83147 -3742.88587 0.00000 -2516.87560 0.00000 DYNA PRESS> 0.00000 -1086.30691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422700 UPDECI: Nonbond update at step 1422720 UPDECI: Nonbond update at step 1422740 UPDECI: Nonbond update at step 1422760 UPDECI: Nonbond update at step 1422780 DYNA> 1422800 2845.60000 -3809.85252 2026.84042 -5836.69294 297.05912 DYNA PROP> 21.09326 -3789.80982 2084.25065 20.04270 3151.15648 DYNA INTERN> 674.48785 937.02893 0.00000 369.48949 288.73812 DYNA EXTERN> -1885.93553 -3691.72360 0.00000 -2528.77820 0.00000 DYNA PRESS> 0.00000 -2100.77099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1422800 2845.60000 -3809.85252 2026.84042 -5836.69294 297.05912 DYNA PROP> 21.09326 -3786.36459 2084.25065 23.48793 3151.15648 DYNA INTERN> 674.48785 937.02893 0.00000 369.48949 288.73812 DYNA EXTERN> -1885.93553 -3691.72360 0.00000 -2528.77820 0.00000 DYNA PRESS> 0.00000 -2100.77099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422800 UPDECI: Nonbond update at step 1422820 UPDECI: Nonbond update at step 1422840 UPDECI: Nonbond update at step 1422860 UPDECI: Nonbond update at step 1422880 DYNA> 1422900 2845.80000 -3811.14451 2050.51580 -5861.66032 300.52905 DYNA PROP> 20.95301 -3791.08627 2107.96722 20.05824 1753.28745 DYNA INTERN> 637.66255 931.32221 0.00000 392.26087 295.79965 DYNA EXTERN> -1875.97190 -3700.60352 0.00000 -2542.13016 0.00000 DYNA PRESS> 0.00000 -1168.85830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1422900 UPDECI: Nonbond update at step 1422920 UPDECI: Nonbond update at step 1422940 UPDECI: Nonbond update at step 1422960 UPDECI: Nonbond update at step 1422980 DYNA> 1423000 2846.00000 -3806.74407 1990.61429 -5797.35836 291.74972 DYNA PROP> 21.79898 -3790.65443 2051.88477 16.08964 2496.97060 DYNA INTERN> 690.12276 943.20616 0.00000 401.50045 297.49141 DYNA EXTERN> -1854.06941 -3736.70544 0.00000 -2538.90429 0.00000 DYNA PRESS> 0.00000 -1664.64707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2846.00000 -3809.86467 2032.53796 -5842.40263 297.89417 AVER PROP> 21.22851 -3790.41452 2090.89181 19.45015 2137.32614 AVER INTERN> 664.44287 933.28681 0.00000 384.51042 300.26769 AVER EXTERN> -1871.23022 -3719.42565 0.00000 -2534.25455 0.00000 AVER PRESS> 0.00000 -1424.88410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2846.00000 1.28080 24.74303 25.31464 3.62640 FLUC PROP> 0.20595 0.73296 24.12218 1.10631 768.16791 FLUC INTERN> 17.52719 20.19706 0.00000 14.20541 12.32570 FLUC EXTERN> 18.85663 22.04621 0.00000 11.22860 0.00000 FLUC PRESS> 0.00000 512.11194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.21179474E-03 1.21179474E-03 E AT STEP 0 : -3791.0210 -3791.0210 CORR. COEFFICIENT : 0.47726494 0.47726494 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1423000 2846.00000 -3806.74407 1990.61429 -5797.35836 291.74972 DYNA PROP> 21.79898 -3790.99670 2051.88477 15.74737 2496.97060 DYNA INTERN> 690.12276 943.20616 0.00000 401.50045 297.49141 DYNA EXTERN> -1854.06941 -3736.70544 0.00000 -2538.90429 0.00000 DYNA PRESS> 0.00000 -1664.64707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423000 UPDECI: Nonbond update at step 1423020 UPDECI: Nonbond update at step 1423040 UPDECI: Nonbond update at step 1423060 UPDECI: Nonbond update at step 1423080 DYNA> 1423100 2846.20000 -3809.07491 2033.06071 -5842.13561 297.97078 DYNA PROP> 21.23486 -3789.52883 2091.09937 19.54608 1982.39542 DYNA INTERN> 657.82790 961.15092 0.00000 374.93276 311.28115 DYNA EXTERN> -1845.12473 -3775.38284 0.00000 -2526.82076 0.00000 DYNA PRESS> 0.00000 -1321.59695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423100 UPDECI: Nonbond update at step 1423120 UPDECI: Nonbond update at step 1423140 UPDECI: Nonbond update at step 1423160 UPDECI: Nonbond update at step 1423180 DYNA> 1423200 2846.40000 -3807.05989 2013.76672 -5820.82661 295.14301 DYNA PROP> 21.44716 -3789.20678 2073.54065 17.85311 2032.14198 DYNA INTERN> 688.99028 943.69775 0.00000 370.73080 282.79626 DYNA EXTERN> -1836.71337 -3733.99759 0.00000 -2536.33074 0.00000 DYNA PRESS> 0.00000 -1354.76132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1423200 2846.40000 -3807.05989 2013.76672 -5820.82661 295.14301 DYNA PROP> 21.44716 -3797.60672 2073.54065 9.45316 2032.14198 DYNA INTERN> 688.99028 943.69775 0.00000 370.73080 282.79626 DYNA EXTERN> -1836.71337 -3733.99759 0.00000 -2536.33074 0.00000 DYNA PRESS> 0.00000 -1354.76132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423200 UPDECI: Nonbond update at step 1423220 UPDECI: Nonbond update at step 1423240 UPDECI: Nonbond update at step 1423260 UPDECI: Nonbond update at step 1423280 DYNA> 1423300 2846.60000 -3808.17020 2019.97363 -5828.14383 296.05271 DYNA PROP> 21.39786 -3789.22971 2078.74625 18.94049 3325.38122 DYNA INTERN> 683.40476 931.60394 0.00000 373.92608 295.68554 DYNA EXTERN> -1865.99929 -3699.31124 0.00000 -2547.45362 0.00000 DYNA PRESS> 0.00000 -2216.92081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423300 UPDECI: Nonbond update at step 1423320 UPDECI: Nonbond update at step 1423340 UPDECI: Nonbond update at step 1423360 UPDECI: Nonbond update at step 1423380 DYNA> 1423400 2846.80000 -3810.26901 2024.09347 -5834.36248 296.65652 DYNA PROP> 21.04618 -3789.83423 2081.82282 20.43478 1226.92081 DYNA INTERN> 660.02936 908.20266 0.00000 378.76206 303.34081 DYNA EXTERN> -1813.81568 -3731.31146 0.00000 -2539.57022 0.00000 DYNA PRESS> 0.00000 -817.94721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1423400 2846.80000 -3810.26901 2024.09347 -5834.36248 296.65652 DYNA PROP> 21.04618 -3790.26498 2081.82282 20.00403 1226.92081 DYNA INTERN> 660.02936 908.20266 0.00000 378.76206 303.34081 DYNA EXTERN> -1813.81568 -3731.31146 0.00000 -2539.57022 0.00000 DYNA PRESS> 0.00000 -817.94721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423400 UPDECI: Nonbond update at step 1423420 UPDECI: Nonbond update at step 1423440 UPDECI: Nonbond update at step 1423460 UPDECI: Nonbond update at step 1423480 DYNA> 1423500 2847.00000 -3809.53675 2052.07398 -5861.61072 300.75742 DYNA PROP> 21.13877 -3789.51306 2109.78321 20.02368 3426.06153 DYNA INTERN> 681.69112 889.38791 0.00000 393.55562 287.66233 DYNA EXTERN> -1842.93778 -3729.61769 0.00000 -2541.35225 0.00000 DYNA PRESS> 0.00000 -2284.04102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423500 UPDECI: Nonbond update at step 1423520 UPDECI: Nonbond update at step 1423540 UPDECI: Nonbond update at step 1423560 UPDECI: Nonbond update at step 1423580 DYNA> 1423600 2847.20000 -3808.67977 2003.44636 -5812.12613 293.63043 DYNA PROP> 21.20435 -3790.05623 2062.28652 18.62354 3190.91457 DYNA INTERN> 646.72757 961.49269 0.00000 409.76190 294.74748 DYNA EXTERN> -1868.43486 -3698.73318 0.00000 -2557.68773 0.00000 DYNA PRESS> 0.00000 -2127.27638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1423600 2847.20000 -3808.67977 2003.44636 -5812.12613 293.63043 DYNA PROP> 21.20435 -3786.88673 2062.28652 21.79304 3190.91457 DYNA INTERN> 646.72757 961.49269 0.00000 409.76190 294.74748 DYNA EXTERN> -1868.43486 -3698.73318 0.00000 -2557.68773 0.00000 DYNA PRESS> 0.00000 -2127.27638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423600 UPDECI: Nonbond update at step 1423620 UPDECI: Nonbond update at step 1423640 UPDECI: Nonbond update at step 1423660 UPDECI: Nonbond update at step 1423680 DYNA> 1423700 2847.40000 -3810.70443 2044.24770 -5854.95213 299.61038 DYNA PROP> 20.92291 -3789.06689 2100.35272 21.63753 208.16845 DYNA INTERN> 628.87548 932.61525 0.00000 376.43145 301.37475 DYNA EXTERN> -1810.17189 -3736.56721 0.00000 -2547.50997 0.00000 DYNA PRESS> 0.00000 -138.77897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423700 UPDECI: Nonbond update at step 1423720 UPDECI: Nonbond update at step 1423740 UPDECI: Nonbond update at step 1423760 UPDECI: Nonbond update at step 1423780 DYNA> 1423800 2847.60000 -3807.01169 2011.29413 -5818.30583 294.78062 DYNA PROP> 21.46451 -3788.72117 2070.60585 18.29052 3721.66228 DYNA INTERN> 677.69736 953.41863 0.00000 369.30449 309.20877 DYNA EXTERN> -1844.06964 -3740.38727 0.00000 -2543.47817 0.00000 DYNA PRESS> 0.00000 -2481.10819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1423800 2847.60000 -3807.01169 2011.29413 -5818.30583 294.78062 DYNA PROP> 21.46451 -3776.64654 2070.60585 30.36516 3721.66228 DYNA INTERN> 677.69736 953.41863 0.00000 369.30449 309.20877 DYNA EXTERN> -1844.06964 -3740.38727 0.00000 -2543.47817 0.00000 DYNA PRESS> 0.00000 -2481.10819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423800 UPDECI: Nonbond update at step 1423820 UPDECI: Nonbond update at step 1423840 UPDECI: Nonbond update at step 1423860 UPDECI: Nonbond update at step 1423880 DYNA> 1423900 2847.80000 -3810.58460 2065.68881 -5876.27341 302.75285 DYNA PROP> 20.66822 -3788.36400 2120.86561 22.22060 1837.97476 DYNA INTERN> 641.91398 922.48987 0.00000 402.59821 307.55363 DYNA EXTERN> -1897.92658 -3717.48382 0.00000 -2535.41870 0.00000 DYNA PRESS> 0.00000 -1225.31651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1423900 UPDECI: Nonbond update at step 1423920 UPDECI: Nonbond update at step 1423940 UPDECI: Nonbond update at step 1423960 UPDECI: Nonbond update at step 1423980 DYNA> 1424000 2848.00000 -3806.81379 2011.12759 -5817.94138 294.75621 DYNA PROP> 21.50916 -3789.08356 2070.69004 17.73023 2698.04612 DYNA INTERN> 676.52908 923.93434 0.00000 406.96456 305.59987 DYNA EXTERN> -1849.02721 -3734.79319 0.00000 -2547.14883 0.00000 DYNA PRESS> 0.00000 -1798.69742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2848.00000 -3808.70402 2027.20869 -5835.91271 297.11310 AVER PROP> 21.22938 -3789.31084 2085.38371 19.39318 2066.77599 AVER INTERN> 664.44601 935.59956 0.00000 382.87600 301.94954 AVER EXTERN> -1848.26209 -3731.08118 0.00000 -2541.44056 0.00000 AVER PRESS> 0.00000 -1377.85066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2848.00000 1.23956 23.19913 23.90699 3.40013 FLUC PROP> 0.22335 0.52585 22.47071 1.21082 852.11674 FLUC INTERN> 17.67307 20.06477 0.00000 11.55516 12.08315 FLUC EXTERN> 24.60147 22.77344 0.00000 8.98843 0.00000 FLUC PRESS> 0.00000 568.07782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.48978518E-04 7.48978518E-04 E AT STEP 0 : -3789.6857 -3789.6857 CORR. COEFFICIENT : 0.41116713 0.41116713 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1424000 2848.00000 -3806.81379 2011.12759 -5817.94138 294.75621 DYNA PROP> 21.50916 -3788.89894 2070.69004 17.91485 2698.04612 DYNA INTERN> 676.52908 923.93434 0.00000 406.96456 305.59987 DYNA EXTERN> -1849.02721 -3734.79319 0.00000 -2547.14883 0.00000 DYNA PRESS> 0.00000 -1798.69742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424000 UPDECI: Nonbond update at step 1424020 UPDECI: Nonbond update at step 1424040 UPDECI: Nonbond update at step 1424060 UPDECI: Nonbond update at step 1424080 DYNA> 1424100 2848.20000 -3807.98506 2013.95213 -5821.93719 295.17018 DYNA PROP> 21.36208 -3788.81060 2072.55185 19.17446 2648.44232 DYNA INTERN> 684.50872 948.79872 0.00000 374.37804 298.88026 DYNA EXTERN> -1860.59302 -3734.19876 0.00000 -2533.71114 0.00000 DYNA PRESS> 0.00000 -1765.62821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424100 UPDECI: Nonbond update at step 1424120 UPDECI: Nonbond update at step 1424140 UPDECI: Nonbond update at step 1424160 UPDECI: Nonbond update at step 1424180 DYNA> 1424200 2848.40000 -3808.21253 2054.69800 -5862.91054 301.14200 DYNA PROP> 21.01372 -3788.41248 2112.20848 19.80006 1726.20773 DYNA INTERN> 671.87374 927.38546 0.00000 410.01031 285.46464 DYNA EXTERN> -1878.06919 -3759.70489 0.00000 -2519.87061 0.00000 DYNA PRESS> 0.00000 -1150.80515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1424200 2848.40000 -3808.21253 2054.69800 -5862.91054 301.14200 DYNA PROP> 21.01372 -3787.14769 2112.20848 21.06485 1726.20773 DYNA INTERN> 671.87374 927.38546 0.00000 410.01031 285.46464 DYNA EXTERN> -1878.06919 -3759.70489 0.00000 -2519.87061 0.00000 DYNA PRESS> 0.00000 -1150.80515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424200 UPDECI: Nonbond update at step 1424220 UPDECI: Nonbond update at step 1424240 UPDECI: Nonbond update at step 1424260 UPDECI: Nonbond update at step 1424280 DYNA> 1424300 2848.60000 -3806.58990 2063.16347 -5869.75338 302.38273 DYNA PROP> 21.36548 -3788.10353 2121.73066 18.48637 1822.23878 DYNA INTERN> 661.37997 922.01381 0.00000 396.96928 295.32468 DYNA EXTERN> -1869.32007 -3754.50401 0.00000 -2521.61703 0.00000 DYNA PRESS> 0.00000 -1214.82585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424300 UPDECI: Nonbond update at step 1424320 UPDECI: Nonbond update at step 1424340 UPDECI: Nonbond update at step 1424360 UPDECI: Nonbond update at step 1424380 DYNA> 1424400 2848.80000 -3806.34875 1983.71640 -5790.06515 290.73875 DYNA PROP> 21.54103 -3788.11266 2043.02578 18.23609 1990.14002 DYNA INTERN> 671.95262 939.89831 0.00000 417.25946 304.78123 DYNA EXTERN> -1871.65767 -3722.44153 0.00000 -2529.85757 0.00000 DYNA PRESS> 0.00000 -1326.76001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1424400 2848.80000 -3806.34875 1983.71640 -5790.06515 290.73875 DYNA PROP> 21.54103 -3783.18837 2043.02578 23.16038 1990.14002 DYNA INTERN> 671.95262 939.89831 0.00000 417.25946 304.78123 DYNA EXTERN> -1871.65767 -3722.44153 0.00000 -2529.85757 0.00000 DYNA PRESS> 0.00000 -1326.76001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424400 UPDECI: Nonbond update at step 1424420 UPDECI: Nonbond update at step 1424440 UPDECI: Nonbond update at step 1424460 UPDECI: Nonbond update at step 1424480 DYNA> 1424500 2849.00000 -3808.27659 2041.54075 -5849.81733 299.21364 DYNA PROP> 21.25113 -3788.32503 2099.49016 19.95155 1883.27856 DYNA INTERN> 655.00098 969.77985 0.00000 367.26028 308.22764 DYNA EXTERN> -1916.86270 -3692.98566 0.00000 -2540.23773 0.00000 DYNA PRESS> 0.00000 -1255.51904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424500 UPDECI: Nonbond update at step 1424520 UPDECI: Nonbond update at step 1424540 UPDECI: Nonbond update at step 1424560 UPDECI: Nonbond update at step 1424580 DYNA> 1424600 2849.20000 -3807.69518 2020.85400 -5828.54918 296.18174 DYNA PROP> 21.60109 -3789.31951 2080.44429 18.37568 643.33586 DYNA INTERN> 673.53317 954.34809 0.00000 365.01145 303.96052 DYNA EXTERN> -1841.48389 -3748.87201 0.00000 -2535.04650 0.00000 DYNA PRESS> 0.00000 -428.89057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1424600 2849.20000 -3807.69518 2020.85400 -5828.54918 296.18174 DYNA PROP> 21.60109 -3784.35387 2080.44429 23.34132 643.33586 DYNA INTERN> 673.53317 954.34809 0.00000 365.01145 303.96052 DYNA EXTERN> -1841.48389 -3748.87201 0.00000 -2535.04650 0.00000 DYNA PRESS> 0.00000 -428.89057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424600 UPDECI: Nonbond update at step 1424620 UPDECI: Nonbond update at step 1424640 UPDECI: Nonbond update at step 1424660 UPDECI: Nonbond update at step 1424680 DYNA> 1424700 2849.40000 -3810.21422 2030.78925 -5841.00348 297.63787 DYNA PROP> 21.13440 -3789.42540 2088.84784 20.78882 932.26398 DYNA INTERN> 663.21363 918.75476 0.00000 374.52995 312.05922 DYNA EXTERN> -1849.91439 -3715.47547 0.00000 -2544.17117 0.00000 DYNA PRESS> 0.00000 -621.50932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424700 UPDECI: Nonbond update at step 1424720 UPDECI: Nonbond update at step 1424740 UPDECI: Nonbond update at step 1424760 UPDECI: Nonbond update at step 1424780 DYNA> 1424800 2849.60000 -3809.85083 2048.69411 -5858.54494 300.26206 DYNA PROP> 21.22174 -3789.68201 2107.28821 20.16881 2816.99658 DYNA INTERN> 659.34628 915.42097 0.00000 386.66096 309.52195 DYNA EXTERN> -1872.20500 -3725.49263 0.00000 -2531.79746 0.00000 DYNA PRESS> 0.00000 -1877.99772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1424800 2849.60000 -3809.85083 2048.69411 -5858.54494 300.26206 DYNA PROP> 21.22174 -3789.80444 2107.28821 20.04639 2816.99658 DYNA INTERN> 659.34628 915.42097 0.00000 386.66096 309.52195 DYNA EXTERN> -1872.20500 -3725.49263 0.00000 -2531.79746 0.00000 DYNA PRESS> 0.00000 -1877.99772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424800 UPDECI: Nonbond update at step 1424820 UPDECI: Nonbond update at step 1424840 UPDECI: Nonbond update at step 1424860 UPDECI: Nonbond update at step 1424880 DYNA> 1424900 2849.80000 -3808.23747 2031.11838 -5839.35585 297.68611 DYNA PROP> 21.59583 -3789.05207 2090.71446 19.18540 3341.59417 DYNA INTERN> 697.32108 936.61290 0.00000 362.68399 316.64487 DYNA EXTERN> -1860.02084 -3766.75032 0.00000 -2525.84753 0.00000 DYNA PRESS> 0.00000 -2227.72945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1424900 UPDECI: Nonbond update at step 1424920 UPDECI: Nonbond update at step 1424940 UPDECI: Nonbond update at step 1424960 UPDECI: Nonbond update at step 1424980 DYNA> 1425000 2850.00000 -3808.33230 2024.07090 -5832.40320 296.65321 DYNA PROP> 21.41020 -3788.48923 2083.12529 19.84306 2598.15424 DYNA INTERN> 677.14956 914.81238 0.00000 384.32094 300.23252 DYNA EXTERN> -1875.94675 -3701.21585 0.00000 -2531.75600 0.00000 DYNA PRESS> 0.00000 -1732.10282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2850.00000 -3808.25155 2032.12726 -5840.37881 297.83398 AVER PROP> 21.30065 -3788.73675 2090.65835 19.51480 2054.96375 AVER INTERN> 669.37473 934.50195 0.00000 384.15848 305.31475 AVER EXTERN> -1867.98663 -3733.12796 0.00000 -2532.61413 0.00000 AVER PRESS> 0.00000 -1369.97583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2850.00000 1.37464 25.03824 25.77929 3.66967 FLUC PROP> 0.23930 0.63416 24.33451 1.28877 838.61319 FLUC INTERN> 18.13437 20.07113 0.00000 13.17985 11.90419 FLUC EXTERN> 18.00987 24.51359 0.00000 8.35662 0.00000 FLUC PRESS> 0.00000 559.07546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.62407068E-04 -9.62407068E-04 E AT STEP 0 : -3788.2551 -3788.2551 CORR. COEFFICIENT : -0.43809672 -0.43809672 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1425000 2850.00000 -3808.33230 2024.07090 -5832.40320 296.65321 DYNA PROP> 21.41020 -3779.31208 2083.12529 29.02022 2598.15424 DYNA INTERN> 677.14956 914.81238 0.00000 384.32094 300.23252 DYNA EXTERN> -1875.94675 -3701.21585 0.00000 -2531.75600 0.00000 DYNA PRESS> 0.00000 -1732.10282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425000 UPDECI: Nonbond update at step 1425020 UPDECI: Nonbond update at step 1425040 UPDECI: Nonbond update at step 1425060 UPDECI: Nonbond update at step 1425080 DYNA> 1425100 2850.20000 -3807.61956 2028.15039 -5835.76995 297.25111 DYNA PROP> 21.55108 -3788.57663 2088.61374 19.04293 3121.80584 DYNA INTERN> 694.56666 938.46388 0.00000 370.20044 269.78065 DYNA EXTERN> -1874.68473 -3691.48481 0.00000 -2542.61204 0.00000 DYNA PRESS> 0.00000 -2081.20389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425100 UPDECI: Nonbond update at step 1425120 UPDECI: Nonbond update at step 1425140 UPDECI: Nonbond update at step 1425160 UPDECI: Nonbond update at step 1425180 DYNA> 1425200 2850.40000 -3807.92614 2015.17965 -5823.10579 295.35009 DYNA PROP> 21.54507 -3787.34170 2074.49971 20.58444 1099.39322 DYNA INTERN> 712.97876 910.49588 0.00000 380.27779 314.14744 DYNA EXTERN> -1886.05417 -3722.23957 0.00000 -2532.71193 0.00000 DYNA PRESS> 0.00000 -732.92881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1425200 2850.40000 -3807.92614 2015.17965 -5823.10579 295.35009 DYNA PROP> 21.54507 -3785.09006 2074.49971 22.83608 1099.39322 DYNA INTERN> 712.97876 910.49588 0.00000 380.27779 314.14744 DYNA EXTERN> -1886.05417 -3722.23957 0.00000 -2532.71193 0.00000 DYNA PRESS> 0.00000 -732.92881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425200 UPDECI: Nonbond update at step 1425220 UPDECI: Nonbond update at step 1425240 UPDECI: Nonbond update at step 1425260 UPDECI: Nonbond update at step 1425280 DYNA> 1425300 2850.60000 -3805.30330 2011.47925 -5816.78255 294.80775 DYNA PROP> 21.77113 -3787.04915 2072.67323 18.25415 1136.46318 DYNA INTERN> 668.81444 973.85352 0.00000 356.76544 297.28052 DYNA EXTERN> -1846.80768 -3740.14724 0.00000 -2526.54156 0.00000 DYNA PRESS> 0.00000 -757.64212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425300 UPDECI: Nonbond update at step 1425320 UPDECI: Nonbond update at step 1425340 UPDECI: Nonbond update at step 1425360 UPDECI: Nonbond update at step 1425380 DYNA> 1425400 2850.80000 -3808.49406 2066.15939 -5874.65345 302.82181 DYNA PROP> 21.44652 -3787.91751 2125.49709 20.57656 1682.62822 DYNA INTERN> 712.69688 898.46233 0.00000 376.28165 285.68166 DYNA EXTERN> -1850.35767 -3759.06281 0.00000 -2538.35549 0.00000 DYNA PRESS> 0.00000 -1121.75215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1425400 2850.80000 -3808.49406 2066.15939 -5874.65345 302.82181 DYNA PROP> 21.44652 -3790.42434 2125.49709 18.06972 1682.62822 DYNA INTERN> 712.69688 898.46233 0.00000 376.28165 285.68166 DYNA EXTERN> -1850.35767 -3759.06281 0.00000 -2538.35549 0.00000 DYNA PRESS> 0.00000 -1121.75215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425400 UPDECI: Nonbond update at step 1425420 UPDECI: Nonbond update at step 1425440 UPDECI: Nonbond update at step 1425460 UPDECI: Nonbond update at step 1425480 DYNA> 1425500 2851.00000 -3809.35846 2078.96976 -5888.32822 304.69934 DYNA PROP> 21.23444 -3788.23495 2137.62968 21.12351 1015.18982 DYNA INTERN> 644.77692 940.43316 0.00000 385.51714 307.99759 DYNA EXTERN> -1871.23098 -3764.85007 0.00000 -2530.97197 0.00000 DYNA PRESS> 0.00000 -676.79321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425500 UPDECI: Nonbond update at step 1425520 UPDECI: Nonbond update at step 1425540 UPDECI: Nonbond update at step 1425560 UPDECI: Nonbond update at step 1425580 DYNA> 1425600 2851.20000 -3809.66294 2057.34499 -5867.00793 301.52995 DYNA PROP> 21.14964 -3787.30999 2115.28212 22.35295 1715.90312 DYNA INTERN> 641.79174 936.81569 0.00000 389.83055 319.14788 DYNA EXTERN> -1881.33315 -3744.91774 0.00000 -2528.34289 0.00000 DYNA PRESS> 0.00000 -1143.93542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1425600 2851.20000 -3809.66294 2057.34499 -5867.00793 301.52995 DYNA PROP> 21.14964 -3787.23036 2115.28212 22.43257 1715.90312 DYNA INTERN> 641.79174 936.81569 0.00000 389.83055 319.14788 DYNA EXTERN> -1881.33315 -3744.91774 0.00000 -2528.34289 0.00000 DYNA PRESS> 0.00000 -1143.93542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425600 UPDECI: Nonbond update at step 1425620 UPDECI: Nonbond update at step 1425640 UPDECI: Nonbond update at step 1425660 UPDECI: Nonbond update at step 1425680 DYNA> 1425700 2851.40000 -3807.44826 2033.59641 -5841.04467 298.04930 DYNA PROP> 21.39218 -3787.26767 2092.84376 20.18059 1718.53800 DYNA INTERN> 667.27532 950.49166 0.00000 385.63906 306.40497 DYNA EXTERN> -1879.93949 -3753.51637 0.00000 -2517.39981 0.00000 DYNA PRESS> 0.00000 -1145.69200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425700 UPDECI: Nonbond update at step 1425720 UPDECI: Nonbond update at step 1425740 UPDECI: Nonbond update at step 1425760 UPDECI: Nonbond update at step 1425780 DYNA> 1425800 2851.60000 -3806.51921 2024.52845 -5831.04767 296.72027 DYNA PROP> 21.44781 -3787.30097 2084.75477 19.21825 1828.21423 DYNA INTERN> 672.98500 943.89916 0.00000 376.65284 305.40705 DYNA EXTERN> -1833.93934 -3788.96112 0.00000 -2507.09124 0.00000 DYNA PRESS> 0.00000 -1218.80949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1425800 2851.60000 -3806.51921 2024.52845 -5831.04767 296.72027 DYNA PROP> 21.44781 -3793.26589 2084.75477 13.25333 1828.21423 DYNA INTERN> 672.98500 943.89916 0.00000 376.65284 305.40705 DYNA EXTERN> -1833.93934 -3788.96112 0.00000 -2507.09124 0.00000 DYNA PRESS> 0.00000 -1218.80949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425800 UPDECI: Nonbond update at step 1425820 UPDECI: Nonbond update at step 1425840 UPDECI: Nonbond update at step 1425860 UPDECI: Nonbond update at step 1425880 DYNA> 1425900 2851.80000 -3807.20722 2034.27112 -5841.47833 298.14818 DYNA PROP> 21.10457 -3786.77053 2093.10661 20.43669 2107.22562 DYNA INTERN> 652.52929 955.29450 0.00000 392.56929 301.96942 DYNA EXTERN> -1891.63166 -3732.97924 0.00000 -2519.22994 0.00000 DYNA PRESS> 0.00000 -1404.81708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1425900 UPDECI: Nonbond update at step 1425920 UPDECI: Nonbond update at step 1425940 UPDECI: Nonbond update at step 1425960 UPDECI: Nonbond update at step 1425980 DYNA> 1426000 2852.00000 -3805.69271 2039.87617 -5845.56888 298.96968 DYNA PROP> 21.68972 -3787.52475 2100.31702 18.16796 1462.37899 DYNA INTERN> 653.95238 927.88874 0.00000 409.19997 318.25948 DYNA EXTERN> -1902.64274 -3727.03904 0.00000 -2525.18767 0.00000 DYNA PRESS> 0.00000 -974.91933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2852.00000 -3807.49644 2037.72341 -5845.21985 298.65416 AVER PROP> 21.41974 -3787.62932 2097.33726 19.86712 2080.02941 AVER INTERN> 673.80789 937.73268 0.00000 381.59590 303.43543 AVER EXTERN> -1874.19856 -3739.44281 0.00000 -2528.15040 0.00000 AVER PRESS> 0.00000 -1386.68627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2852.00000 1.34797 26.10914 26.80524 3.82662 FLUC PROP> 0.24161 0.62746 25.49093 1.30881 679.99559 FLUC INTERN> 17.96668 20.07189 0.00000 13.79577 11.18802 FLUC EXTERN> 18.75168 21.63890 0.00000 10.63461 0.00000 FLUC PRESS> 0.00000 453.33039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.55004266E-03 1.55004266E-03 E AT STEP 0 : -3788.4051 -3788.4051 CORR. COEFFICIENT : 0.71312175 0.71312175 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1426000 2852.00000 -3805.69271 2039.87617 -5845.56888 298.96968 DYNA PROP> 21.68972 -3784.66851 2100.31702 21.02420 1462.37899 DYNA INTERN> 653.95238 927.88874 0.00000 409.19997 318.25948 DYNA EXTERN> -1902.64274 -3727.03904 0.00000 -2525.18767 0.00000 DYNA PRESS> 0.00000 -974.91933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426000 UPDECI: Nonbond update at step 1426020 UPDECI: Nonbond update at step 1426040 UPDECI: Nonbond update at step 1426060 UPDECI: Nonbond update at step 1426080 DYNA> 1426100 2852.20000 -3808.09193 2065.63650 -5873.72843 302.74518 DYNA PROP> 21.27481 -3787.62904 2123.95386 20.46288 2622.29733 DYNA INTERN> 662.07377 928.31764 0.00000 408.29068 293.00834 DYNA EXTERN> -1927.22788 -3705.33963 0.00000 -2532.85135 0.00000 DYNA PRESS> 0.00000 -1748.19822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426100 UPDECI: Nonbond update at step 1426120 UPDECI: Nonbond update at step 1426140 UPDECI: Nonbond update at step 1426160 UPDECI: Nonbond update at step 1426180 DYNA> 1426200 2852.40000 -3807.21532 2032.70756 -5839.92288 297.91903 DYNA PROP> 21.15960 -3787.76976 2091.34826 19.44556 2050.93221 DYNA INTERN> 660.03195 934.65394 0.00000 403.51655 283.35025 DYNA EXTERN> -1857.33393 -3721.66961 0.00000 -2542.47204 0.00000 DYNA PRESS> 0.00000 -1367.28814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1426200 2852.40000 -3807.21532 2032.70756 -5839.92288 297.91903 DYNA PROP> 21.15960 -3798.28691 2091.34826 8.92841 2050.93221 DYNA INTERN> 660.03195 934.65394 0.00000 403.51655 283.35025 DYNA EXTERN> -1857.33393 -3721.66961 0.00000 -2542.47204 0.00000 DYNA PRESS> 0.00000 -1367.28814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426200 UPDECI: Nonbond update at step 1426220 UPDECI: Nonbond update at step 1426240 UPDECI: Nonbond update at step 1426260 UPDECI: Nonbond update at step 1426280 DYNA> 1426300 2852.60000 -3806.51592 2037.18842 -5843.70434 298.57575 DYNA PROP> 21.44671 -3787.93156 2096.50496 18.58436 2108.36451 DYNA INTERN> 674.47392 902.96681 0.00000 404.71753 316.91643 DYNA EXTERN> -1869.17522 -3720.17738 0.00000 -2553.42644 0.00000 DYNA PRESS> 0.00000 -1405.57634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426300 UPDECI: Nonbond update at step 1426320 UPDECI: Nonbond update at step 1426340 UPDECI: Nonbond update at step 1426360 UPDECI: Nonbond update at step 1426380 DYNA> 1426400 2852.80000 -3805.18938 2002.35711 -5807.54648 293.47078 DYNA PROP> 21.60559 -3787.54462 2063.02561 17.64476 2955.17143 DYNA INTERN> 684.84423 916.92341 0.00000 394.92689 317.97145 DYNA EXTERN> -1855.20590 -3697.05875 0.00000 -2569.94781 0.00000 DYNA PRESS> 0.00000 -1970.11429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1426400 2852.80000 -3805.18938 2002.35711 -5807.54648 293.47078 DYNA PROP> 21.60559 -3785.83585 2063.02561 19.35353 2955.17143 DYNA INTERN> 684.84423 916.92341 0.00000 394.92689 317.97145 DYNA EXTERN> -1855.20590 -3697.05875 0.00000 -2569.94781 0.00000 DYNA PRESS> 0.00000 -1970.11429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426400 UPDECI: Nonbond update at step 1426420 UPDECI: Nonbond update at step 1426440 UPDECI: Nonbond update at step 1426460 UPDECI: Nonbond update at step 1426480 DYNA> 1426500 2853.00000 -3806.31610 2019.37529 -5825.69139 295.96501 DYNA PROP> 21.32889 -3788.19437 2078.90596 18.12173 1656.52936 DYNA INTERN> 666.69914 888.93856 0.00000 391.65618 320.39717 DYNA EXTERN> -1821.67548 -3723.04846 0.00000 -2548.65851 0.00000 DYNA PRESS> 0.00000 -1104.35291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426500 UPDECI: Nonbond update at step 1426520 UPDECI: Nonbond update at step 1426540 UPDECI: Nonbond update at step 1426560 UPDECI: Nonbond update at step 1426580 DYNA> 1426600 2853.20000 -3806.58627 2050.19732 -5856.78359 300.48237 DYNA PROP> 21.33460 -3787.06447 2107.95233 19.52180 2454.58939 DYNA INTERN> 657.44518 879.96612 0.00000 397.91678 310.75612 DYNA EXTERN> -1832.15558 -3736.66215 0.00000 -2534.05005 0.00000 DYNA PRESS> 0.00000 -1636.39292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1426600 2853.20000 -3806.58627 2050.19732 -5856.78359 300.48237 DYNA PROP> 21.33460 -3782.41739 2107.95233 24.16889 2454.58939 DYNA INTERN> 657.44518 879.96612 0.00000 397.91678 310.75612 DYNA EXTERN> -1832.15558 -3736.66215 0.00000 -2534.05005 0.00000 DYNA PRESS> 0.00000 -1636.39292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426600 UPDECI: Nonbond update at step 1426620 UPDECI: Nonbond update at step 1426640 UPDECI: Nonbond update at step 1426660 UPDECI: Nonbond update at step 1426680 DYNA> 1426700 2853.40000 -3803.66719 2018.68840 -5822.35558 295.86434 DYNA PROP> 21.32611 -3786.12151 2077.95436 17.54568 1329.17596 DYNA INTERN> 662.55272 901.86603 0.00000 412.15580 323.29655 DYNA EXTERN> -1868.70133 -3737.60668 0.00000 -2515.91868 0.00000 DYNA PRESS> 0.00000 -886.11731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426700 UPDECI: Nonbond update at step 1426720 UPDECI: Nonbond update at step 1426740 UPDECI: Nonbond update at step 1426760 UPDECI: Nonbond update at step 1426780 DYNA> 1426800 2853.60000 -3805.68506 2017.39365 -5823.07871 295.67458 DYNA PROP> 21.30852 -3786.85195 2075.72092 18.83311 1000.20885 DYNA INTERN> 674.97619 958.09358 0.00000 373.17717 289.92281 DYNA EXTERN> -1826.34452 -3773.51144 0.00000 -2519.39251 0.00000 DYNA PRESS> 0.00000 -666.80590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1426800 2853.60000 -3805.68506 2017.39365 -5823.07871 295.67458 DYNA PROP> 21.30852 -3785.31150 2075.72092 20.37356 1000.20885 DYNA INTERN> 674.97619 958.09358 0.00000 373.17717 289.92281 DYNA EXTERN> -1826.34452 -3773.51144 0.00000 -2519.39251 0.00000 DYNA PRESS> 0.00000 -666.80590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426800 UPDECI: Nonbond update at step 1426820 UPDECI: Nonbond update at step 1426840 UPDECI: Nonbond update at step 1426860 UPDECI: Nonbond update at step 1426880 DYNA> 1426900 2853.80000 -3804.11161 2058.35265 -5862.46426 301.67764 DYNA PROP> 21.30106 -3786.06445 2117.57029 18.04716 943.61790 DYNA INTERN> 646.63907 951.72940 0.00000 380.24718 310.16333 DYNA EXTERN> -1849.41062 -3786.15302 0.00000 -2515.67961 0.00000 DYNA PRESS> 0.00000 -629.07860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1426900 UPDECI: Nonbond update at step 1426920 UPDECI: Nonbond update at step 1426940 UPDECI: Nonbond update at step 1426960 UPDECI: Nonbond update at step 1426980 DYNA> 1427000 2854.00000 -3803.96635 2030.18112 -5834.14747 297.54874 DYNA PROP> 21.22844 -3785.00136 2088.80434 18.96499 1872.21286 DYNA INTERN> 652.46937 946.59111 0.00000 391.19957 303.74719 DYNA EXTERN> -1887.62216 -3723.69204 0.00000 -2516.84050 0.00000 DYNA PRESS> 0.00000 -1248.14191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2854.00000 -3806.50370 2034.40813 -5840.91183 298.16827 AVER PROP> 21.19779 -3787.06686 2092.71288 19.43685 2157.15693 AVER INTERN> 657.65761 930.00796 0.00000 396.62829 306.79937 AVER EXTERN> -1870.87007 -3724.85776 0.00000 -2536.27723 0.00000 AVER PRESS> 0.00000 -1438.10462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2854.00000 1.52498 24.61103 25.31901 3.60706 FLUC PROP> 0.25067 0.84383 23.84093 1.31897 745.33218 FLUC INTERN> 18.92750 20.55875 0.00000 14.06971 11.96149 FLUC EXTERN> 24.39186 23.22150 0.00000 17.30772 0.00000 FLUC PRESS> 0.00000 496.88812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.35198162E-03 2.35198162E-03 E AT STEP 0 : -3788.2440 -3788.2440 CORR. COEFFICIENT : 0.80461724 0.80461724 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1427000 2854.00000 -3803.96635 2030.18112 -5834.14747 297.54874 DYNA PROP> 21.22844 -3777.84967 2088.80434 26.11667 1872.21286 DYNA INTERN> 652.46937 946.59111 0.00000 391.19957 303.74719 DYNA EXTERN> -1887.62216 -3723.69204 0.00000 -2516.84050 0.00000 DYNA PRESS> 0.00000 -1248.14191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427000 UPDECI: Nonbond update at step 1427020 UPDECI: Nonbond update at step 1427040 UPDECI: Nonbond update at step 1427060 UPDECI: Nonbond update at step 1427080 DYNA> 1427100 2854.20000 -3803.36323 2050.78113 -5854.14436 300.56794 DYNA PROP> 21.54726 -3784.93001 2110.01118 18.43323 2399.76300 DYNA INTERN> 669.79611 918.56312 0.00000 397.77501 303.46784 DYNA EXTERN> -1873.26591 -3758.35979 0.00000 -2512.12075 0.00000 DYNA PRESS> 0.00000 -1599.84200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427100 UPDECI: Nonbond update at step 1427120 UPDECI: Nonbond update at step 1427140 UPDECI: Nonbond update at step 1427160 UPDECI: Nonbond update at step 1427180 DYNA> 1427200 2854.40000 -3805.93498 2097.58822 -5903.52321 307.42811 DYNA PROP> 20.87748 -3785.55425 2154.01241 20.38073 1357.10344 DYNA INTERN> 638.30959 912.40131 0.00000 379.37899 305.98687 DYNA EXTERN> -1876.73813 -3742.40890 0.00000 -2520.45293 0.00000 DYNA PRESS> 0.00000 -904.73563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1427200 2854.40000 -3805.93498 2097.58822 -5903.52321 307.42811 DYNA PROP> 20.87748 -3791.62176 2154.01241 14.31323 1357.10344 DYNA INTERN> 638.30959 912.40131 0.00000 379.37899 305.98687 DYNA EXTERN> -1876.73813 -3742.40890 0.00000 -2520.45293 0.00000 DYNA PRESS> 0.00000 -904.73563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427200 UPDECI: Nonbond update at step 1427220 UPDECI: Nonbond update at step 1427240 UPDECI: Nonbond update at step 1427260 UPDECI: Nonbond update at step 1427280 DYNA> 1427300 2854.60000 -3804.01954 2032.36583 -5836.38537 297.86894 DYNA PROP> 21.16175 -3785.23856 2090.66693 18.78098 452.93170 DYNA INTERN> 665.20826 920.56607 0.00000 399.06639 316.27595 DYNA EXTERN> -1883.27326 -3736.44800 0.00000 -2517.78079 0.00000 DYNA PRESS> 0.00000 -301.95447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427300 UPDECI: Nonbond update at step 1427320 UPDECI: Nonbond update at step 1427340 UPDECI: Nonbond update at step 1427360 UPDECI: Nonbond update at step 1427380 DYNA> 1427400 2854.80000 -3803.77538 2025.88309 -5829.65846 296.91881 DYNA PROP> 21.43098 -3785.31294 2084.14376 18.46244 2750.10075 DYNA INTERN> 667.35155 950.53175 0.00000 403.87514 305.42129 DYNA EXTERN> -1919.66320 -3706.63811 0.00000 -2530.53690 0.00000 DYNA PRESS> 0.00000 -1833.40050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1427400 2854.80000 -3803.77538 2025.88309 -5829.65846 296.91881 DYNA PROP> 21.43098 -3779.90766 2084.14376 23.86772 2750.10075 DYNA INTERN> 667.35155 950.53175 0.00000 403.87514 305.42129 DYNA EXTERN> -1919.66320 -3706.63811 0.00000 -2530.53690 0.00000 DYNA PRESS> 0.00000 -1833.40050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427400 UPDECI: Nonbond update at step 1427420 UPDECI: Nonbond update at step 1427440 UPDECI: Nonbond update at step 1427460 UPDECI: Nonbond update at step 1427480 DYNA> 1427500 2855.00000 -3805.64954 2070.68025 -5876.32979 303.48440 DYNA PROP> 20.86204 -3785.44363 2127.55440 20.20591 2226.42013 DYNA INTERN> 656.60740 937.09132 0.00000 371.16253 299.61881 DYNA EXTERN> -1887.24936 -3723.40120 0.00000 -2530.15928 0.00000 DYNA PRESS> 0.00000 -1484.28009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427500 UPDECI: Nonbond update at step 1427520 UPDECI: Nonbond update at step 1427540 UPDECI: Nonbond update at step 1427560 UPDECI: Nonbond update at step 1427580 DYNA> 1427600 2855.20000 -3804.62707 1978.98705 -5783.61412 290.04560 DYNA PROP> 21.09364 -3784.83898 2036.69646 19.78809 2349.99626 DYNA INTERN> 688.00325 948.26993 0.00000 384.43993 316.19572 DYNA EXTERN> -1860.48484 -3728.69280 0.00000 -2531.34532 0.00000 DYNA PRESS> 0.00000 -1566.66418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1427600 2855.20000 -3804.62707 1978.98705 -5783.61412 290.04560 DYNA PROP> 21.09364 -3789.05326 2036.69646 15.57381 2349.99626 DYNA INTERN> 688.00325 948.26993 0.00000 384.43993 316.19572 DYNA EXTERN> -1860.48484 -3728.69280 0.00000 -2531.34532 0.00000 DYNA PRESS> 0.00000 -1566.66418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427600 UPDECI: Nonbond update at step 1427620 UPDECI: Nonbond update at step 1427640 UPDECI: Nonbond update at step 1427660 UPDECI: Nonbond update at step 1427680 DYNA> 1427700 2855.40000 -3804.72597 2042.78562 -5847.51158 299.39609 DYNA PROP> 21.44468 -3785.88940 2101.76509 18.83657 3313.73802 DYNA INTERN> 691.34771 951.06966 0.00000 353.38064 288.96854 DYNA EXTERN> -1884.45388 -3702.98404 0.00000 -2544.84022 0.00000 DYNA PRESS> 0.00000 -2209.15868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427700 UPDECI: Nonbond update at step 1427720 UPDECI: Nonbond update at step 1427740 UPDECI: Nonbond update at step 1427760 UPDECI: Nonbond update at step 1427780 DYNA> 1427800 2855.60000 -3805.55435 2038.95932 -5844.51367 298.83530 DYNA PROP> 21.06974 -3785.76034 2096.33417 19.79400 1907.64814 DYNA INTERN> 644.60371 953.02898 0.00000 379.96596 285.03200 DYNA EXTERN> -1857.74424 -3724.40569 0.00000 -2524.99440 0.00000 DYNA PRESS> 0.00000 -1271.76543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1427800 2855.60000 -3805.55435 2038.95932 -5844.51367 298.83530 DYNA PROP> 21.06974 -3784.16633 2096.33417 21.38802 1907.64814 DYNA INTERN> 644.60371 953.02898 0.00000 379.96596 285.03200 DYNA EXTERN> -1857.74424 -3724.40569 0.00000 -2524.99440 0.00000 DYNA PRESS> 0.00000 -1271.76543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427800 UPDECI: Nonbond update at step 1427820 UPDECI: Nonbond update at step 1427840 UPDECI: Nonbond update at step 1427860 UPDECI: Nonbond update at step 1427880 DYNA> 1427900 2855.80000 -3805.30761 2040.15299 -5845.46060 299.01025 DYNA PROP> 21.02954 -3785.68359 2096.59432 19.62402 2312.14701 DYNA INTERN> 671.75394 900.93070 0.00000 409.09326 288.70287 DYNA EXTERN> -1883.67656 -3698.22897 0.00000 -2534.03585 0.00000 DYNA PRESS> 0.00000 -1541.43134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1427900 UPDECI: Nonbond update at step 1427920 UPDECI: Nonbond update at step 1427940 UPDECI: Nonbond update at step 1427960 UPDECI: Nonbond update at step 1427980 DYNA> 1428000 2856.00000 -3804.98682 2068.68628 -5873.67310 303.19216 DYNA PROP> 20.95756 -3785.29636 2125.33301 19.69046 2207.83962 DYNA INTERN> 661.10516 929.99447 0.00000 392.27654 298.68212 DYNA EXTERN> -1858.23573 -3766.92327 0.00000 -2530.57239 0.00000 DYNA PRESS> 0.00000 -1471.89308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2856.00000 -3804.59770 2035.96759 -5840.56529 298.39682 AVER PROP> 21.12275 -3785.34908 2093.71385 19.24862 2086.48457 AVER INTERN> 657.45516 938.01357 0.00000 393.08546 303.15284 AVER EXTERN> -1873.30016 -3733.32866 0.00000 -2525.64350 0.00000 AVER PRESS> 0.00000 -1390.98971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2856.00000 1.12142 25.52172 26.17998 3.74053 FLUC PROP> 0.21932 0.41561 24.94203 1.15593 734.52076 FLUC INTERN> 18.10677 21.82631 0.00000 16.95696 12.00152 FLUC EXTERN> 22.18386 20.28636 0.00000 8.42664 0.00000 FLUC PRESS> 0.00000 489.68051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.58886160E-04 -5.58886160E-04 E AT STEP 0 : -3785.0694 -3785.0694 CORR. COEFFICIENT : -0.38819317 -0.38819317 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1428000 2856.00000 -3804.98682 2068.68628 -5873.67310 303.19216 DYNA PROP> 20.95756 -3782.91631 2125.33301 22.07051 2207.83962 DYNA INTERN> 661.10516 929.99447 0.00000 392.27654 298.68212 DYNA EXTERN> -1858.23573 -3766.92327 0.00000 -2530.57239 0.00000 DYNA PRESS> 0.00000 -1471.89308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428000 UPDECI: Nonbond update at step 1428020 UPDECI: Nonbond update at step 1428040 UPDECI: Nonbond update at step 1428060 UPDECI: Nonbond update at step 1428080 DYNA> 1428100 2856.20000 -3802.98180 2051.51374 -5854.49554 300.67531 DYNA PROP> 20.90739 -3784.19551 2108.21669 18.78628 2869.65342 DYNA INTERN> 656.59604 938.97338 0.00000 401.22482 308.07358 DYNA EXTERN> -1878.37357 -3757.64176 0.00000 -2523.34802 0.00000 DYNA PRESS> 0.00000 -1913.10228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428100 UPDECI: Nonbond update at step 1428120 UPDECI: Nonbond update at step 1428140 UPDECI: Nonbond update at step 1428160 UPDECI: Nonbond update at step 1428180 DYNA> 1428200 2856.40000 -3802.67741 2041.37149 -5844.04889 299.18883 DYNA PROP> 20.93374 -3784.10910 2098.46890 18.56831 985.35447 DYNA INTERN> 655.74758 942.44950 0.00000 395.23141 284.25178 DYNA EXTERN> -1871.15091 -3731.62210 0.00000 -2518.95615 0.00000 DYNA PRESS> 0.00000 -656.90298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1428200 2856.40000 -3802.67741 2041.37149 -5844.04889 299.18883 DYNA PROP> 20.93374 -3782.73914 2098.46890 19.93827 985.35447 DYNA INTERN> 655.74758 942.44950 0.00000 395.23141 284.25178 DYNA EXTERN> -1871.15091 -3731.62210 0.00000 -2518.95615 0.00000 DYNA PRESS> 0.00000 -656.90298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428200 UPDECI: Nonbond update at step 1428220 UPDECI: Nonbond update at step 1428240 UPDECI: Nonbond update at step 1428260 UPDECI: Nonbond update at step 1428280 DYNA> 1428300 2856.60000 -3803.45355 2055.36470 -5858.81825 301.23972 DYNA PROP> 20.96493 -3784.34423 2112.53643 19.10932 771.01294 DYNA INTERN> 629.97703 935.60090 0.00000 382.31492 299.15916 DYNA EXTERN> -1845.07461 -3748.67648 0.00000 -2512.11917 0.00000 DYNA PRESS> 0.00000 -514.00863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428300 UPDECI: Nonbond update at step 1428320 UPDECI: Nonbond update at step 1428340 UPDECI: Nonbond update at step 1428360 UPDECI: Nonbond update at step 1428380 DYNA> 1428400 2856.80000 -3805.42680 2017.23564 -5822.66245 295.65142 DYNA PROP> 21.01157 -3785.63622 2074.25205 19.79058 3052.57398 DYNA INTERN> 665.63118 973.96751 0.00000 370.44523 300.37762 DYNA EXTERN> -1888.51864 -3711.68409 0.00000 -2532.88124 0.00000 DYNA PRESS> 0.00000 -2035.04932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1428400 2856.80000 -3805.42680 2017.23564 -5822.66245 295.65142 DYNA PROP> 21.01157 -3787.19036 2074.25205 18.23645 3052.57398 DYNA INTERN> 665.63118 973.96751 0.00000 370.44523 300.37762 DYNA EXTERN> -1888.51864 -3711.68409 0.00000 -2532.88124 0.00000 DYNA PRESS> 0.00000 -2035.04932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428400 UPDECI: Nonbond update at step 1428420 UPDECI: Nonbond update at step 1428440 UPDECI: Nonbond update at step 1428460 UPDECI: Nonbond update at step 1428480 DYNA> 1428500 2857.00000 -3804.61193 2031.86407 -5836.47600 297.79540 DYNA PROP> 21.12802 -3785.05438 2089.17215 19.55755 2718.86160 DYNA INTERN> 673.41689 941.75232 0.00000 373.06459 284.71339 DYNA EXTERN> -1854.78144 -3718.07234 0.00000 -2536.56941 0.00000 DYNA PRESS> 0.00000 -1812.57440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428500 UPDECI: Nonbond update at step 1428520 UPDECI: Nonbond update at step 1428540 UPDECI: Nonbond update at step 1428560 UPDECI: Nonbond update at step 1428580 DYNA> 1428600 2857.20000 -3802.70460 2010.93399 -5813.63859 294.72783 DYNA PROP> 21.19120 -3785.15275 2069.27439 17.55186 2590.35420 DYNA INTERN> 671.47263 923.06850 0.00000 382.91809 312.52947 DYNA EXTERN> -1873.63175 -3708.66842 0.00000 -2521.32711 0.00000 DYNA PRESS> 0.00000 -1726.90280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1428600 2857.20000 -3802.70460 2010.93399 -5813.63859 294.72783 DYNA PROP> 21.19120 -3781.24861 2069.27439 21.45599 2590.35420 DYNA INTERN> 671.47263 923.06850 0.00000 382.91809 312.52947 DYNA EXTERN> -1873.63175 -3708.66842 0.00000 -2521.32711 0.00000 DYNA PRESS> 0.00000 -1726.90280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428600 UPDECI: Nonbond update at step 1428620 UPDECI: Nonbond update at step 1428640 UPDECI: Nonbond update at step 1428660 UPDECI: Nonbond update at step 1428680 DYNA> 1428700 2857.40000 -3802.80861 2026.69562 -5829.50423 297.03790 DYNA PROP> 20.93547 -3784.55583 2085.02496 18.25279 2639.57897 DYNA INTERN> 663.31559 959.19063 0.00000 382.74346 292.24650 DYNA EXTERN> -1854.76173 -3752.53487 0.00000 -2519.70380 0.00000 DYNA PRESS> 0.00000 -1759.71932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428700 UPDECI: Nonbond update at step 1428720 UPDECI: Nonbond update at step 1428740 UPDECI: Nonbond update at step 1428760 UPDECI: Nonbond update at step 1428780 DYNA> 1428800 2857.60000 -3804.00562 2031.09423 -5835.09984 297.68257 DYNA PROP> 21.03772 -3784.54591 2088.35826 19.45970 852.69144 DYNA INTERN> 659.12757 925.82377 0.00000 393.34666 330.41293 DYNA EXTERN> -1904.02472 -3710.74013 0.00000 -2529.04592 0.00000 DYNA PRESS> 0.00000 -568.46096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1428800 2857.60000 -3804.00562 2031.09423 -5835.09984 297.68257 DYNA PROP> 21.03772 -3788.88831 2088.35826 15.11731 852.69144 DYNA INTERN> 659.12757 925.82377 0.00000 393.34666 330.41293 DYNA EXTERN> -1904.02472 -3710.74013 0.00000 -2529.04592 0.00000 DYNA PRESS> 0.00000 -568.46096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428800 UPDECI: Nonbond update at step 1428820 UPDECI: Nonbond update at step 1428840 UPDECI: Nonbond update at step 1428860 UPDECI: Nonbond update at step 1428880 DYNA> 1428900 2857.80000 -3802.27592 2029.12972 -5831.40564 297.39465 DYNA PROP> 21.49698 -3784.21281 2087.92492 18.06311 2678.58679 DYNA INTERN> 676.98574 921.93237 0.00000 392.10468 313.73009 DYNA EXTERN> -1869.15289 -3741.45761 0.00000 -2525.54803 0.00000 DYNA PRESS> 0.00000 -1785.72453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1428900 UPDECI: Nonbond update at step 1428920 UPDECI: Nonbond update at step 1428940 UPDECI: Nonbond update at step 1428960 UPDECI: Nonbond update at step 1428980 DYNA> 1429000 2858.00000 -3803.25795 2056.51040 -5859.76835 301.40763 DYNA PROP> 20.95907 -3783.85909 2113.12046 19.39886 2437.02586 DYNA INTERN> 649.86001 920.49190 0.00000 374.27718 310.11524 DYNA EXTERN> -1874.42272 -3700.76132 0.00000 -2539.32865 0.00000 DYNA PRESS> 0.00000 -1624.68391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2858.00000 -3803.73220 2033.14166 -5836.87386 297.98265 AVER PROP> 21.01425 -3784.63773 2090.42580 19.09447 2071.29789 AVER INTERN> 660.95762 942.03994 0.00000 390.17741 298.24339 AVER EXTERN> -1874.81760 -3728.24124 0.00000 -2525.23339 0.00000 AVER PRESS> 0.00000 -1380.86526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2858.00000 1.18992 24.40045 25.05533 3.57620 FLUC PROP> 0.21206 0.48709 23.73893 1.16151 744.18611 FLUC INTERN> 17.25646 20.08713 0.00000 15.03128 11.43141 FLUC EXTERN> 16.64925 18.25000 0.00000 6.43463 0.00000 FLUC PRESS> 0.00000 496.12407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63694781E-04 1.63694781E-04 E AT STEP 0 : -3784.7197 -3784.7197 CORR. COEFFICIENT : 9.70137063E-02 9.70137063E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1429000 2858.00000 -3803.25795 2056.51040 -5859.76835 301.40763 DYNA PROP> 20.95907 -3780.24553 2113.12046 23.01242 2437.02586 DYNA INTERN> 649.86001 920.49190 0.00000 374.27718 310.11524 DYNA EXTERN> -1874.42272 -3700.76132 0.00000 -2539.32865 0.00000 DYNA PRESS> 0.00000 -1624.68391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429000 UPDECI: Nonbond update at step 1429020 UPDECI: Nonbond update at step 1429040 UPDECI: Nonbond update at step 1429060 UPDECI: Nonbond update at step 1429080 DYNA> 1429100 2858.20000 -3803.48167 2022.22048 -5825.70215 296.38201 DYNA PROP> 20.71240 -3783.64021 2078.42324 19.84146 470.57643 DYNA INTERN> 627.77773 982.14826 0.00000 389.70425 300.98552 DYNA EXTERN> -1871.48049 -3709.62672 0.00000 -2545.21071 0.00000 DYNA PRESS> 0.00000 -313.71762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429100 UPDECI: Nonbond update at step 1429120 UPDECI: Nonbond update at step 1429140 UPDECI: Nonbond update at step 1429160 UPDECI: Nonbond update at step 1429180 DYNA> 1429200 2858.40000 -3806.02702 2054.52002 -5860.54704 301.11592 DYNA PROP> 20.40198 -3783.81893 2108.81113 22.20809 1697.10305 DYNA INTERN> 622.72035 891.56946 0.00000 409.77667 318.56847 DYNA EXTERN> -1855.59456 -3701.76419 0.00000 -2545.82324 0.00000 DYNA PRESS> 0.00000 -1131.40203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1429200 2858.40000 -3806.02702 2054.52002 -5860.54704 301.11592 DYNA PROP> 20.40198 -3791.44727 2108.81113 14.57974 1697.10305 DYNA INTERN> 622.72035 891.56946 0.00000 409.77667 318.56847 DYNA EXTERN> -1855.59456 -3701.76419 0.00000 -2545.82324 0.00000 DYNA PRESS> 0.00000 -1131.40203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429200 UPDECI: Nonbond update at step 1429220 UPDECI: Nonbond update at step 1429240 UPDECI: Nonbond update at step 1429260 UPDECI: Nonbond update at step 1429280 DYNA> 1429300 2858.60000 -3802.16285 1960.45768 -5762.62053 287.32989 DYNA PROP> 21.17042 -3784.93396 2018.91292 17.22889 1375.94115 DYNA INTERN> 661.92378 965.30864 0.00000 392.23345 312.78964 DYNA EXTERN> -1813.38925 -3744.96129 0.00000 -2536.52551 0.00000 DYNA PRESS> 0.00000 -917.29410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429300 UPDECI: Nonbond update at step 1429320 UPDECI: Nonbond update at step 1429340 UPDECI: Nonbond update at step 1429360 UPDECI: Nonbond update at step 1429380 DYNA> 1429400 2858.80000 -3803.40971 2000.68125 -5804.09096 293.22516 DYNA PROP> 20.90372 -3784.76548 2057.12537 18.64424 1612.27747 DYNA INTERN> 648.75533 916.73913 0.00000 427.76034 309.97710 DYNA EXTERN> -1839.25732 -3728.42141 0.00000 -2539.64413 0.00000 DYNA PRESS> 0.00000 -1074.85165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1429400 2858.80000 -3803.40971 2000.68125 -5804.09096 293.22516 DYNA PROP> 20.90372 -3792.08299 2057.12537 11.32673 1612.27747 DYNA INTERN> 648.75533 916.73913 0.00000 427.76034 309.97710 DYNA EXTERN> -1839.25732 -3728.42141 0.00000 -2539.64413 0.00000 DYNA PRESS> 0.00000 -1074.85165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429400 UPDECI: Nonbond update at step 1429420 UPDECI: Nonbond update at step 1429440 UPDECI: Nonbond update at step 1429460 UPDECI: Nonbond update at step 1429480 DYNA> 1429500 2859.00000 -3803.62829 2029.23226 -5832.86055 297.40968 DYNA PROP> 20.73078 -3783.85830 2084.84404 19.76999 3304.89260 DYNA INTERN> 636.87580 948.06938 0.00000 395.89124 332.03256 DYNA EXTERN> -1876.73548 -3732.68393 0.00000 -2536.31011 0.00000 DYNA PRESS> 0.00000 -2203.26173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429500 UPDECI: Nonbond update at step 1429520 UPDECI: Nonbond update at step 1429540 UPDECI: Nonbond update at step 1429560 UPDECI: Nonbond update at step 1429580 DYNA> 1429600 2859.20000 -3801.21015 2006.16932 -5807.37948 294.02951 DYNA PROP> 21.23035 -3784.27157 2064.81440 16.93858 2246.76777 DYNA INTERN> 654.28652 977.95329 0.00000 374.03402 286.05120 DYNA EXTERN> -1834.35588 -3707.59544 0.00000 -2557.75318 0.00000 DYNA PRESS> 0.00000 -1497.84518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1429600 2859.20000 -3801.21015 2006.16932 -5807.37948 294.02951 DYNA PROP> 21.23035 -3785.39680 2064.81440 15.81335 2246.76777 DYNA INTERN> 654.28652 977.95329 0.00000 374.03402 286.05120 DYNA EXTERN> -1834.35588 -3707.59544 0.00000 -2557.75318 0.00000 DYNA PRESS> 0.00000 -1497.84518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429600 UPDECI: Nonbond update at step 1429620 UPDECI: Nonbond update at step 1429640 UPDECI: Nonbond update at step 1429660 UPDECI: Nonbond update at step 1429680 DYNA> 1429700 2859.40000 -3802.35387 2022.92153 -5825.27540 296.48476 DYNA PROP> 20.96608 -3784.45353 2080.78879 17.90035 1827.64478 DYNA INTERN> 672.50156 932.74772 0.00000 380.07163 309.95733 DYNA EXTERN> -1873.95862 -3703.47430 0.00000 -2543.12072 0.00000 DYNA PRESS> 0.00000 -1218.42985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429700 UPDECI: Nonbond update at step 1429720 UPDECI: Nonbond update at step 1429740 UPDECI: Nonbond update at step 1429760 UPDECI: Nonbond update at step 1429780 DYNA> 1429800 2859.60000 -3804.97882 2046.05531 -5851.03412 299.87531 DYNA PROP> 20.58972 -3783.43816 2101.53989 21.54066 2055.38794 DYNA INTERN> 636.85384 902.28782 0.00000 395.88268 329.75029 DYNA EXTERN> -1857.44612 -3738.56185 0.00000 -2519.80077 0.00000 DYNA PRESS> 0.00000 -1370.25863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1429800 2859.60000 -3804.97882 2046.05531 -5851.03412 299.87531 DYNA PROP> 20.58972 -3790.76272 2101.53989 14.21610 2055.38794 DYNA INTERN> 636.85384 902.28782 0.00000 395.88268 329.75029 DYNA EXTERN> -1857.44612 -3738.56185 0.00000 -2519.80077 0.00000 DYNA PRESS> 0.00000 -1370.25863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429800 UPDECI: Nonbond update at step 1429820 UPDECI: Nonbond update at step 1429840 UPDECI: Nonbond update at step 1429860 UPDECI: Nonbond update at step 1429880 DYNA> 1429900 2859.80000 -3802.63328 2038.72749 -5841.36077 298.80132 DYNA PROP> 21.03399 -3783.00431 2095.94580 19.62897 2606.12746 DYNA INTERN> 642.39666 920.24433 0.00000 375.26837 300.97071 DYNA EXTERN> -1830.99182 -3710.19548 0.00000 -2539.05354 0.00000 DYNA PRESS> 0.00000 -1737.41830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1429900 UPDECI: Nonbond update at step 1429920 UPDECI: Nonbond update at step 1429940 UPDECI: Nonbond update at step 1429960 UPDECI: Nonbond update at step 1429980 DYNA> 1430000 2860.00000 -3803.33946 2026.40068 -5829.74014 296.99467 DYNA PROP> 21.05039 -3784.19830 2083.52374 19.14115 2338.49064 DYNA INTERN> 660.59727 930.27714 0.00000 367.99592 332.81430 DYNA EXTERN> -1854.75283 -3709.44460 0.00000 -2557.22734 0.00000 DYNA PRESS> 0.00000 -1558.99376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2860.00000 -3802.94259 2027.84042 -5830.78301 297.20568 AVER PROP> 20.97209 -3783.95221 2084.81517 18.99038 2034.16865 AVER INTERN> 655.37686 934.13492 0.00000 390.72781 302.28976 AVER EXTERN> -1851.37216 -3720.80767 0.00000 -2541.13252 0.00000 AVER PRESS> 0.00000 -1356.11243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2860.00000 1.19284 23.11894 23.91357 3.38837 FLUC PROP> 0.24202 0.42804 22.39065 1.25403 723.85479 FLUC INTERN> 17.93096 20.92103 0.00000 12.77822 13.87583 FLUC EXTERN> 20.76059 20.23256 0.00000 9.26852 0.00000 FLUC PRESS> 0.00000 482.56986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.18717316E-04 5.18717316E-04 E AT STEP 0 : -3784.2118 -3784.2118 CORR. COEFFICIENT : 0.34982929 0.34982929 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1430000 2860.00000 -3803.33946 2026.40068 -5829.74014 296.99467 DYNA PROP> 21.05039 -3783.34578 2083.52374 19.99368 2338.49064 DYNA INTERN> 660.59727 930.27714 0.00000 367.99592 332.81430 DYNA EXTERN> -1854.75283 -3709.44460 0.00000 -2557.22734 0.00000 DYNA PRESS> 0.00000 -1558.99376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430000 UPDECI: Nonbond update at step 1430020 UPDECI: Nonbond update at step 1430040 UPDECI: Nonbond update at step 1430060 UPDECI: Nonbond update at step 1430080 DYNA> 1430100 2860.20000 -3805.58065 2090.27455 -5895.85521 306.35620 DYNA PROP> 20.50697 -3784.71022 2145.42086 20.87044 1956.13332 DYNA INTERN> 623.60988 891.80512 0.00000 387.06471 308.46924 DYNA EXTERN> -1805.97549 -3742.21978 0.00000 -2558.60889 0.00000 DYNA PRESS> 0.00000 -1304.08888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430100 UPDECI: Nonbond update at step 1430120 UPDECI: Nonbond update at step 1430140 UPDECI: Nonbond update at step 1430160 UPDECI: Nonbond update at step 1430180 DYNA> 1430200 2860.40000 -3803.60498 1998.26275 -5801.86772 292.87070 DYNA PROP> 21.05940 -3784.35536 2055.36704 19.24961 2488.56841 DYNA INTERN> 686.91298 942.57275 0.00000 372.71743 291.30471 DYNA EXTERN> -1859.40951 -3674.17182 0.00000 -2561.79426 0.00000 DYNA PRESS> 0.00000 -1659.04561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1430200 2860.40000 -3803.60498 1998.26275 -5801.86772 292.87070 DYNA PROP> 21.05940 -3782.78124 2055.36704 20.82373 2488.56841 DYNA INTERN> 686.91298 942.57275 0.00000 372.71743 291.30471 DYNA EXTERN> -1859.40951 -3674.17182 0.00000 -2561.79426 0.00000 DYNA PRESS> 0.00000 -1659.04561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430200 UPDECI: Nonbond update at step 1430220 UPDECI: Nonbond update at step 1430240 UPDECI: Nonbond update at step 1430260 UPDECI: Nonbond update at step 1430280 DYNA> 1430300 2860.60000 -3802.23168 2025.52953 -5827.76121 296.86699 DYNA PROP> 21.18205 -3783.86889 2083.75486 18.36279 2074.20809 DYNA INTERN> 673.16443 915.32707 0.00000 367.43952 293.55215 DYNA EXTERN> -1802.97523 -3721.71393 0.00000 -2552.55521 0.00000 DYNA PRESS> 0.00000 -1382.80539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430300 UPDECI: Nonbond update at step 1430320 UPDECI: Nonbond update at step 1430340 UPDECI: Nonbond update at step 1430360 UPDECI: Nonbond update at step 1430380 DYNA> 1430400 2860.80000 -3802.13075 2021.88434 -5824.01509 296.33275 DYNA PROP> 21.09974 -3784.64323 2080.80991 17.48752 2015.38687 DYNA INTERN> 639.51316 983.82430 0.00000 396.02079 303.96676 DYNA EXTERN> -1892.19306 -3696.94012 0.00000 -2558.20693 0.00000 DYNA PRESS> 0.00000 -1343.59125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1430400 2860.80000 -3802.13075 2021.88434 -5824.01509 296.33275 DYNA PROP> 21.09974 -3780.13974 2080.80991 21.99100 2015.38687 DYNA INTERN> 639.51316 983.82430 0.00000 396.02079 303.96676 DYNA EXTERN> -1892.19306 -3696.94012 0.00000 -2558.20693 0.00000 DYNA PRESS> 0.00000 -1343.59125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430400 UPDECI: Nonbond update at step 1430420 UPDECI: Nonbond update at step 1430440 UPDECI: Nonbond update at step 1430460 UPDECI: Nonbond update at step 1430480 DYNA> 1430500 2861.00000 -3802.24125 2009.73134 -5811.97258 294.55157 DYNA PROP> 21.26766 -3784.35496 2068.42654 17.88629 2809.08350 DYNA INTERN> 667.85942 919.99312 0.00000 373.16508 304.19597 DYNA EXTERN> -1824.82710 -3699.53020 0.00000 -2552.82886 0.00000 DYNA PRESS> 0.00000 -1872.72233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430500 UPDECI: Nonbond update at step 1430520 UPDECI: Nonbond update at step 1430540 UPDECI: Nonbond update at step 1430560 UPDECI: Nonbond update at step 1430580 DYNA> 1430600 2861.20000 -3802.73319 2015.14981 -5817.88300 295.34571 DYNA PROP> 21.40554 -3783.76095 2073.47357 18.97225 4034.24063 DYNA INTERN> 705.05980 917.25515 0.00000 375.22239 293.14558 DYNA EXTERN> -1831.23128 -3717.03372 0.00000 -2560.30093 0.00000 DYNA PRESS> 0.00000 -2689.49375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1430600 2861.20000 -3802.73319 2015.14981 -5817.88300 295.34571 DYNA PROP> 21.40554 -3782.01591 2073.47357 20.71728 4034.24063 DYNA INTERN> 705.05980 917.25515 0.00000 375.22239 293.14558 DYNA EXTERN> -1831.23128 -3717.03372 0.00000 -2560.30093 0.00000 DYNA PRESS> 0.00000 -2689.49375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430600 UPDECI: Nonbond update at step 1430620 UPDECI: Nonbond update at step 1430640 UPDECI: Nonbond update at step 1430660 UPDECI: Nonbond update at step 1430680 DYNA> 1430700 2861.40000 -3801.23590 2029.24044 -5830.47634 297.41087 DYNA PROP> 21.15644 -3783.99774 2088.12554 17.23816 2019.40035 DYNA INTERN> 639.45731 958.74721 0.00000 371.62675 298.83886 DYNA EXTERN> -1820.66556 -3709.60614 0.00000 -2568.87478 0.00000 DYNA PRESS> 0.00000 -1346.26690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430700 UPDECI: Nonbond update at step 1430720 UPDECI: Nonbond update at step 1430740 UPDECI: Nonbond update at step 1430760 UPDECI: Nonbond update at step 1430780 DYNA> 1430800 2861.60000 -3802.27600 2018.75937 -5821.03536 295.87474 DYNA PROP> 21.01465 -3783.51217 2075.89959 18.76383 2040.07966 DYNA INTERN> 655.61709 934.43111 0.00000 369.40418 330.73034 DYNA EXTERN> -1855.23169 -3688.13816 0.00000 -2567.84823 0.00000 DYNA PRESS> 0.00000 -1360.05311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1430800 2861.60000 -3802.27600 2018.75937 -5821.03536 295.87474 DYNA PROP> 21.01465 -3784.99247 2075.89959 17.28353 2040.07966 DYNA INTERN> 655.61709 934.43111 0.00000 369.40418 330.73034 DYNA EXTERN> -1855.23169 -3688.13816 0.00000 -2567.84823 0.00000 DYNA PRESS> 0.00000 -1360.05311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430800 UPDECI: Nonbond update at step 1430820 UPDECI: Nonbond update at step 1430840 UPDECI: Nonbond update at step 1430860 UPDECI: Nonbond update at step 1430880 DYNA> 1430900 2861.80000 -3802.97965 2015.59853 -5818.57818 295.41148 DYNA PROP> 21.32043 -3783.75387 2073.22352 19.22578 2962.83719 DYNA INTERN> 682.09709 913.37384 0.00000 392.85238 305.00875 DYNA EXTERN> -1829.99455 -3722.71792 0.00000 -2559.19778 0.00000 DYNA PRESS> 0.00000 -1975.22479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1430900 UPDECI: Nonbond update at step 1430920 UPDECI: Nonbond update at step 1430940 UPDECI: Nonbond update at step 1430960 UPDECI: Nonbond update at step 1430980 DYNA> 1431000 2862.00000 -3803.68737 2039.24877 -5842.93614 298.87772 DYNA PROP> 20.75759 -3783.86286 2096.15760 19.82451 3583.28669 DYNA INTERN> 634.70855 915.66861 0.00000 412.21780 302.93398 DYNA EXTERN> -1847.97003 -3697.48197 0.00000 -2563.01307 0.00000 DYNA PRESS> 0.00000 -2388.85779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2862.00000 -3803.10561 2024.93036 -5828.03597 296.77918 AVER PROP> 21.02051 -3784.00543 2082.23578 19.10018 2134.24156 AVER INTERN> 660.53836 930.88725 0.00000 380.22806 298.40834 AVER EXTERN> -1830.54081 -3710.13601 0.00000 -2557.42116 0.00000 AVER PRESS> 0.00000 -1422.82771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2862.00000 1.07292 25.03775 25.67623 3.66960 FLUC PROP> 0.20403 0.37532 24.41272 1.09611 744.09026 FLUC INTERN> 18.47373 20.32649 0.00000 13.40483 11.60070 FLUC EXTERN> 17.48705 16.32185 0.00000 5.63587 0.00000 FLUC PRESS> 0.00000 496.06017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.09239506E-04 8.09239506E-04 E AT STEP 0 : -3784.4105 -3784.4105 CORR. COEFFICIENT : 0.62241666 0.62241666 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1431000 2862.00000 -3803.68737 2039.24877 -5842.93614 298.87772 DYNA PROP> 20.75759 -3789.20950 2096.15760 14.47786 3583.28669 DYNA INTERN> 634.70855 915.66861 0.00000 412.21780 302.93398 DYNA EXTERN> -1847.97003 -3697.48197 0.00000 -2563.01307 0.00000 DYNA PRESS> 0.00000 -2388.85779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431000 UPDECI: Nonbond update at step 1431020 UPDECI: Nonbond update at step 1431040 UPDECI: Nonbond update at step 1431060 UPDECI: Nonbond update at step 1431080 DYNA> 1431100 2862.20000 -3801.92491 2004.42288 -5806.34779 293.77355 DYNA PROP> 21.28790 -3783.30884 2062.55487 18.61607 1604.50722 DYNA INTERN> 676.33072 919.98937 0.00000 362.78794 312.45563 DYNA EXTERN> -1814.59310 -3715.96529 0.00000 -2547.35307 0.00000 DYNA PRESS> 0.00000 -1069.67148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431100 UPDECI: Nonbond update at step 1431120 UPDECI: Nonbond update at step 1431140 UPDECI: Nonbond update at step 1431160 UPDECI: Nonbond update at step 1431180 DYNA> 1431200 2862.40000 -3802.16082 2011.57580 -5813.73662 294.82190 DYNA PROP> 21.36824 -3783.55481 2070.24944 18.60601 2286.50894 DYNA INTERN> 692.35089 877.48252 0.00000 406.03030 283.79187 DYNA EXTERN> -1851.22485 -3671.44278 0.00000 -2550.72457 0.00000 DYNA PRESS> 0.00000 -1524.33929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1431200 2862.40000 -3802.16082 2011.57580 -5813.73662 294.82190 DYNA PROP> 21.36824 -3783.10083 2070.24944 19.05999 2286.50894 DYNA INTERN> 692.35089 877.48252 0.00000 406.03030 283.79187 DYNA EXTERN> -1851.22485 -3671.44278 0.00000 -2550.72457 0.00000 DYNA PRESS> 0.00000 -1524.33929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431200 UPDECI: Nonbond update at step 1431220 UPDECI: Nonbond update at step 1431240 UPDECI: Nonbond update at step 1431260 UPDECI: Nonbond update at step 1431280 DYNA> 1431300 2862.60000 -3801.68418 2012.65523 -5814.33941 294.98010 DYNA PROP> 21.28519 -3783.47180 2071.60524 18.21237 2286.27727 DYNA INTERN> 683.17557 954.90477 0.00000 360.75473 279.14702 DYNA EXTERN> -1819.17709 -3731.07334 0.00000 -2542.07106 0.00000 DYNA PRESS> 0.00000 -1524.18485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431300 UPDECI: Nonbond update at step 1431320 UPDECI: Nonbond update at step 1431340 UPDECI: Nonbond update at step 1431360 UPDECI: Nonbond update at step 1431380 DYNA> 1431400 2862.80000 -3800.52341 1984.84206 -5785.36547 290.90373 DYNA PROP> 21.48833 -3782.95301 2043.85112 17.57040 3093.34737 DYNA INTERN> 685.66689 903.54101 0.00000 394.07159 323.54086 DYNA EXTERN> -1817.44341 -3728.66595 0.00000 -2546.07646 0.00000 DYNA PRESS> 0.00000 -2062.23158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1431400 2862.80000 -3800.52341 1984.84206 -5785.36547 290.90373 DYNA PROP> 21.48833 -3785.72664 2043.85112 14.79677 3093.34737 DYNA INTERN> 685.66689 903.54101 0.00000 394.07159 323.54086 DYNA EXTERN> -1817.44341 -3728.66595 0.00000 -2546.07646 0.00000 DYNA PRESS> 0.00000 -2062.23158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431400 UPDECI: Nonbond update at step 1431420 UPDECI: Nonbond update at step 1431440 UPDECI: Nonbond update at step 1431460 UPDECI: Nonbond update at step 1431480 DYNA> 1431500 2863.00000 -3800.58518 1986.02483 -5786.61001 291.07708 DYNA PROP> 21.16360 -3781.91388 2044.46217 18.67130 1540.64124 DYNA INTERN> 656.62811 962.78124 0.00000 376.96450 297.97515 DYNA EXTERN> -1824.97948 -3712.67622 0.00000 -2543.30331 0.00000 DYNA PRESS> 0.00000 -1027.09416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431500 UPDECI: Nonbond update at step 1431520 UPDECI: Nonbond update at step 1431540 UPDECI: Nonbond update at step 1431560 UPDECI: Nonbond update at step 1431580 DYNA> 1431600 2863.20000 -3801.11530 2025.27781 -5826.39311 296.83010 DYNA PROP> 21.05523 -3781.76342 2083.25942 19.35188 1340.72923 DYNA INTERN> 665.32895 935.27893 0.00000 387.35602 292.38033 DYNA EXTERN> -1832.75370 -3736.65446 0.00000 -2537.32919 0.00000 DYNA PRESS> 0.00000 -893.81949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1431600 2863.20000 -3801.11530 2025.27781 -5826.39311 296.83010 DYNA PROP> 21.05523 -3787.77669 2083.25942 13.33860 1340.72923 DYNA INTERN> 665.32895 935.27893 0.00000 387.35602 292.38033 DYNA EXTERN> -1832.75370 -3736.65446 0.00000 -2537.32919 0.00000 DYNA PRESS> 0.00000 -893.81949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431600 UPDECI: Nonbond update at step 1431620 UPDECI: Nonbond update at step 1431640 UPDECI: Nonbond update at step 1431660 UPDECI: Nonbond update at step 1431680 DYNA> 1431700 2863.40000 -3802.28341 2025.38688 -5827.67029 296.84609 DYNA PROP> 21.04561 -3782.89417 2083.02535 19.38923 1665.49440 DYNA INTERN> 638.57776 951.48339 0.00000 379.96459 306.78280 DYNA EXTERN> -1845.45388 -3722.11763 0.00000 -2536.90732 0.00000 DYNA PRESS> 0.00000 -1110.32960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431700 UPDECI: Nonbond update at step 1431720 UPDECI: Nonbond update at step 1431740 UPDECI: Nonbond update at step 1431760 UPDECI: Nonbond update at step 1431780 DYNA> 1431800 2863.60000 -3802.31991 2056.41759 -5858.73751 301.39403 DYNA PROP> 20.87211 -3782.43234 2113.48588 19.88757 1980.17318 DYNA INTERN> 634.81281 944.13024 0.00000 389.61247 297.27248 DYNA EXTERN> -1872.12287 -3716.04254 0.00000 -2536.40009 0.00000 DYNA PRESS> 0.00000 -1320.11545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1431800 2863.60000 -3802.31991 2056.41759 -5858.73751 301.39403 DYNA PROP> 20.87211 -3789.15593 2113.48588 13.16398 1980.17318 DYNA INTERN> 634.81281 944.13024 0.00000 389.61247 297.27248 DYNA EXTERN> -1872.12287 -3716.04254 0.00000 -2536.40009 0.00000 DYNA PRESS> 0.00000 -1320.11545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431800 UPDECI: Nonbond update at step 1431820 UPDECI: Nonbond update at step 1431840 UPDECI: Nonbond update at step 1431860 UPDECI: Nonbond update at step 1431880 DYNA> 1431900 2863.80000 -3799.13413 1992.95896 -5792.09309 292.09337 DYNA PROP> 21.48756 -3781.73156 2052.40908 17.40257 2729.62160 DYNA INTERN> 684.74365 970.10430 0.00000 370.37498 298.90185 DYNA EXTERN> -1852.98585 -3743.89429 0.00000 -2519.33774 0.00000 DYNA PRESS> 0.00000 -1819.74774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1431900 UPDECI: Nonbond update at step 1431920 UPDECI: Nonbond update at step 1431940 UPDECI: Nonbond update at step 1431960 UPDECI: Nonbond update at step 1431980 DYNA> 1432000 2864.00000 -3800.13004 2035.77859 -5835.90862 298.36912 DYNA PROP> 21.17394 -3781.30756 2094.08517 18.82248 990.22097 DYNA INTERN> 649.12668 944.02763 0.00000 379.28212 308.99733 DYNA EXTERN> -1836.78128 -3760.03007 0.00000 -2520.53104 0.00000 DYNA PRESS> 0.00000 -660.14731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2864.00000 -3801.76443 2021.61076 -5823.37519 296.29265 AVER PROP> 21.07520 -3782.49162 2079.42127 19.27281 2064.50560 AVER INTERN> 660.45255 935.22242 0.00000 380.67497 301.25406 AVER EXTERN> -1844.22021 -3715.99524 0.00000 -2540.76374 0.00000 AVER PRESS> 0.00000 -1376.33707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2864.00000 1.32568 23.24461 23.81017 3.40679 FLUC PROP> 0.21491 0.84350 22.58254 1.13662 752.09547 FLUC INTERN> 17.68379 22.64295 0.00000 13.78283 11.97268 FLUC EXTERN> 19.26738 21.73066 0.00000 11.29052 0.00000 FLUC PRESS> 0.00000 501.39698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.36547789E-03 2.36547789E-03 E AT STEP 0 : -3783.6755 -3783.6755 CORR. COEFFICIENT : 0.80954922 0.80954922 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1432000 2864.00000 -3800.13004 2035.77859 -5835.90862 298.36912 DYNA PROP> 21.17394 -3772.31227 2094.08517 27.81777 990.22097 DYNA INTERN> 649.12668 944.02763 0.00000 379.28212 308.99733 DYNA EXTERN> -1836.78128 -3760.03007 0.00000 -2520.53104 0.00000 DYNA PRESS> 0.00000 -660.14731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432000 UPDECI: Nonbond update at step 1432020 UPDECI: Nonbond update at step 1432040 UPDECI: Nonbond update at step 1432060 UPDECI: Nonbond update at step 1432080 DYNA> 1432100 2864.20000 -3802.49413 2041.13661 -5843.63074 299.15441 DYNA PROP> 20.74193 -3781.16082 2097.74264 21.33331 2134.30351 DYNA INTERN> 617.84549 944.18647 0.00000 394.38487 293.59176 DYNA EXTERN> -1839.76768 -3711.31855 0.00000 -2542.55310 0.00000 DYNA PRESS> 0.00000 -1422.86901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432100 UPDECI: Nonbond update at step 1432120 UPDECI: Nonbond update at step 1432140 UPDECI: Nonbond update at step 1432160 UPDECI: Nonbond update at step 1432180 DYNA> 1432200 2864.40000 -3804.22337 2081.39077 -5885.61415 305.05417 DYNA PROP> 20.78766 -3782.30853 2137.29254 21.91484 2043.46125 DYNA INTERN> 646.75878 923.70919 0.00000 394.95770 287.33404 DYNA EXTERN> -1850.47717 -3728.39262 0.00000 -2559.50406 0.00000 DYNA PRESS> 0.00000 -1362.30750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1432200 2864.40000 -3804.22337 2081.39077 -5885.61415 305.05417 DYNA PROP> 20.78766 -3788.59976 2137.29254 15.62362 2043.46125 DYNA INTERN> 646.75878 923.70919 0.00000 394.95770 287.33404 DYNA EXTERN> -1850.47717 -3728.39262 0.00000 -2559.50406 0.00000 DYNA PRESS> 0.00000 -1362.30750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432200 UPDECI: Nonbond update at step 1432220 UPDECI: Nonbond update at step 1432240 UPDECI: Nonbond update at step 1432260 UPDECI: Nonbond update at step 1432280 DYNA> 1432300 2864.60000 -3800.89255 2005.39752 -5806.29007 293.91639 DYNA PROP> 21.23933 -3782.78349 2064.42688 18.10906 2862.37782 DYNA INTERN> 665.24188 960.36834 0.00000 378.43526 300.24465 DYNA EXTERN> -1836.98029 -3705.82340 0.00000 -2567.77651 0.00000 DYNA PRESS> 0.00000 -1908.25188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432300 UPDECI: Nonbond update at step 1432320 UPDECI: Nonbond update at step 1432340 UPDECI: Nonbond update at step 1432360 UPDECI: Nonbond update at step 1432380 DYNA> 1432400 2864.80000 -3801.21291 1970.04071 -5771.25362 288.73441 DYNA PROP> 21.27766 -3782.59704 2029.63246 18.61587 3840.02764 DYNA INTERN> 692.98725 941.87890 0.00000 395.99369 301.46138 DYNA EXTERN> -1821.32636 -3716.92318 0.00000 -2565.32530 0.00000 DYNA PRESS> 0.00000 -2560.01843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1432400 2864.80000 -3801.21291 1970.04071 -5771.25362 288.73441 DYNA PROP> 21.27766 -3784.31109 2029.63246 16.90182 3840.02764 DYNA INTERN> 692.98725 941.87890 0.00000 395.99369 301.46138 DYNA EXTERN> -1821.32636 -3716.92318 0.00000 -2565.32530 0.00000 DYNA PRESS> 0.00000 -2560.01843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432400 UPDECI: Nonbond update at step 1432420 UPDECI: Nonbond update at step 1432440 UPDECI: Nonbond update at step 1432460 UPDECI: Nonbond update at step 1432480 DYNA> 1432500 2865.00000 -3803.53022 2007.61395 -5811.14417 294.24124 DYNA PROP> 21.09405 -3783.06879 2065.31140 20.46144 1969.53396 DYNA INTERN> 670.73278 950.74319 0.00000 397.59842 289.50749 DYNA EXTERN> -1816.94286 -3742.83010 0.00000 -2559.95310 0.00000 DYNA PRESS> 0.00000 -1313.02264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432500 UPDECI: Nonbond update at step 1432520 UPDECI: Nonbond update at step 1432540 UPDECI: Nonbond update at step 1432560 UPDECI: Nonbond update at step 1432580 DYNA> 1432600 2865.20000 -3803.24164 2023.53204 -5826.77368 296.57424 DYNA PROP> 20.83335 -3781.92627 2079.27206 21.31536 1888.70576 DYNA INTERN> 648.99047 912.01122 0.00000 400.17609 296.39083 DYNA EXTERN> -1829.70045 -3709.59673 0.00000 -2545.04512 0.00000 DYNA PRESS> 0.00000 -1259.13718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1432600 2865.20000 -3803.24164 2023.53204 -5826.77368 296.57424 DYNA PROP> 20.83335 -3789.36717 2079.27206 13.87447 1888.70576 DYNA INTERN> 648.99047 912.01122 0.00000 400.17609 296.39083 DYNA EXTERN> -1829.70045 -3709.59673 0.00000 -2545.04512 0.00000 DYNA PRESS> 0.00000 -1259.13718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432600 UPDECI: Nonbond update at step 1432620 UPDECI: Nonbond update at step 1432640 UPDECI: Nonbond update at step 1432660 UPDECI: Nonbond update at step 1432680 DYNA> 1432700 2865.40000 -3800.47456 2054.60269 -5855.07725 301.12803 DYNA PROP> 21.13730 -3781.62473 2112.51189 18.84983 2519.47704 DYNA INTERN> 684.44138 901.49030 0.00000 390.41491 292.89736 DYNA EXTERN> -1866.07695 -3716.12010 0.00000 -2542.12416 0.00000 DYNA PRESS> 0.00000 -1679.65136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432700 UPDECI: Nonbond update at step 1432720 UPDECI: Nonbond update at step 1432740 UPDECI: Nonbond update at step 1432760 UPDECI: Nonbond update at step 1432780 DYNA> 1432800 2865.60000 -3799.29980 1992.03487 -5791.33468 291.95793 DYNA PROP> 21.23026 -3780.76687 2050.79925 18.53294 3105.71753 DYNA INTERN> 681.86645 966.71644 0.00000 397.56947 292.81542 DYNA EXTERN> -1877.16061 -3715.23182 0.00000 -2537.91003 0.00000 DYNA PRESS> 0.00000 -2070.47836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1432800 2865.60000 -3799.29980 1992.03487 -5791.33468 291.95793 DYNA PROP> 21.23026 -3779.30470 2050.79925 19.99511 3105.71753 DYNA INTERN> 681.86645 966.71644 0.00000 397.56947 292.81542 DYNA EXTERN> -1877.16061 -3715.23182 0.00000 -2537.91003 0.00000 DYNA PRESS> 0.00000 -2070.47836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432800 UPDECI: Nonbond update at step 1432820 UPDECI: Nonbond update at step 1432840 UPDECI: Nonbond update at step 1432860 UPDECI: Nonbond update at step 1432880 DYNA> 1432900 2865.80000 -3801.72637 2047.53552 -5849.26188 300.09225 DYNA PROP> 20.92620 -3781.41918 2105.01673 20.30719 2688.39144 DYNA INTERN> 654.39130 933.63193 0.00000 405.61849 281.71585 DYNA EXTERN> -1866.38741 -3713.12775 0.00000 -2545.10429 0.00000 DYNA PRESS> 0.00000 -1792.26096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1432900 UPDECI: Nonbond update at step 1432920 UPDECI: Nonbond update at step 1432940 UPDECI: Nonbond update at step 1432960 UPDECI: Nonbond update at step 1432980 DYNA> 1433000 2866.00000 -3799.22865 2037.94979 -5837.17843 298.68734 DYNA PROP> 21.29393 -3780.55026 2096.89159 18.67839 100.05522 DYNA INTERN> 640.26186 937.13660 0.00000 396.25047 299.45419 DYNA EXTERN> -1843.73750 -3738.35850 0.00000 -2528.18554 0.00000 DYNA PRESS> 0.00000 -66.70348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2866.00000 -3801.29145 2021.12331 -5822.41476 296.22121 AVER PROP> 21.12355 -3781.90616 2079.28883 19.38530 2039.50916 AVER INTERN> 661.79284 940.78846 0.00000 387.75122 298.10051 AVER EXTERN> -1842.14872 -3719.92065 0.00000 -2548.77841 0.00000 AVER PRESS> 0.00000 -1359.67278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2866.00000 1.30417 26.67151 26.98435 3.90905 FLUC PROP> 0.21511 0.76346 26.10426 1.13580 835.42541 FLUC INTERN> 16.84089 21.85780 0.00000 11.78507 11.96150 FLUC EXTERN> 22.16747 17.26469 0.00000 12.90911 0.00000 FLUC PRESS> 0.00000 556.95027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25673068E-03 1.25673068E-03 E AT STEP 0 : -3782.5352 -3782.5352 CORR. COEFFICIENT : 0.47518875 0.47518875 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1433000 2866.00000 -3799.22865 2037.94979 -5837.17843 298.68734 DYNA PROP> 21.29393 -3779.29899 2096.89159 19.92966 100.05522 DYNA INTERN> 640.26186 937.13660 0.00000 396.25047 299.45419 DYNA EXTERN> -1843.73750 -3738.35850 0.00000 -2528.18554 0.00000 DYNA PRESS> 0.00000 -66.70348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433000 UPDECI: Nonbond update at step 1433020 UPDECI: Nonbond update at step 1433040 UPDECI: Nonbond update at step 1433060 UPDECI: Nonbond update at step 1433080 DYNA> 1433100 2866.20000 -3798.97677 1992.78432 -5791.76109 292.06777 DYNA PROP> 21.54765 -3780.61348 2052.20507 18.36329 2232.59360 DYNA INTERN> 708.53371 933.77050 0.00000 393.28089 293.40270 DYNA EXTERN> -1854.60538 -3722.57041 0.00000 -2543.57310 0.00000 DYNA PRESS> 0.00000 -1488.39573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433100 UPDECI: Nonbond update at step 1433120 UPDECI: Nonbond update at step 1433140 UPDECI: Nonbond update at step 1433160 UPDECI: Nonbond update at step 1433180 DYNA> 1433200 2866.40000 -3802.10793 2044.70068 -5846.80861 299.67677 DYNA PROP> 20.97466 -3780.97963 2101.61256 21.12830 1949.08542 DYNA INTERN> 660.30181 935.45736 0.00000 380.34369 281.66523 DYNA EXTERN> -1842.13262 -3710.89850 0.00000 -2551.54558 0.00000 DYNA PRESS> 0.00000 -1299.39028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1433200 2866.40000 -3802.10793 2044.70068 -5846.80861 299.67677 DYNA PROP> 20.97466 -3785.04592 2101.61256 17.06202 1949.08542 DYNA INTERN> 660.30181 935.45736 0.00000 380.34369 281.66523 DYNA EXTERN> -1842.13262 -3710.89850 0.00000 -2551.54558 0.00000 DYNA PRESS> 0.00000 -1299.39028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433200 UPDECI: Nonbond update at step 1433220 UPDECI: Nonbond update at step 1433240 UPDECI: Nonbond update at step 1433260 UPDECI: Nonbond update at step 1433280 DYNA> 1433300 2866.60000 -3801.15797 2038.01981 -5839.17778 298.69760 DYNA PROP> 21.16151 -3781.66565 2096.75782 19.49232 2879.83431 DYNA INTERN> 671.61476 934.49809 0.00000 390.31569 295.11197 DYNA EXTERN> -1867.72508 -3706.63428 0.00000 -2556.35892 0.00000 DYNA PRESS> 0.00000 -1919.88954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433300 UPDECI: Nonbond update at step 1433320 UPDECI: Nonbond update at step 1433340 UPDECI: Nonbond update at step 1433360 UPDECI: Nonbond update at step 1433380 DYNA> 1433400 2866.80000 -3801.57245 2030.78682 -5832.35927 297.63752 DYNA PROP> 21.45103 -3781.64019 2089.52343 19.93225 3143.56621 DYNA INTERN> 675.98781 926.44252 0.00000 396.84407 306.90933 DYNA EXTERN> -1854.02392 -3731.85395 0.00000 -2552.66512 0.00000 DYNA PRESS> 0.00000 -2095.71080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1433400 2866.80000 -3801.57245 2030.78682 -5832.35927 297.63752 DYNA PROP> 21.45103 -3785.23520 2089.52343 16.33725 3143.56621 DYNA INTERN> 675.98781 926.44252 0.00000 396.84407 306.90933 DYNA EXTERN> -1854.02392 -3731.85395 0.00000 -2552.66512 0.00000 DYNA PRESS> 0.00000 -2095.71080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433400 UPDECI: Nonbond update at step 1433420 UPDECI: Nonbond update at step 1433440 UPDECI: Nonbond update at step 1433460 UPDECI: Nonbond update at step 1433480 DYNA> 1433500 2867.00000 -3800.74417 2005.71762 -5806.46178 293.96331 DYNA PROP> 21.44663 -3781.45955 2064.96699 19.28461 1831.10533 DYNA INTERN> 673.04071 945.77823 0.00000 384.02629 290.30612 DYNA EXTERN> -1864.46570 -3689.97718 0.00000 -2545.17025 0.00000 DYNA PRESS> 0.00000 -1220.73689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433500 UPDECI: Nonbond update at step 1433520 UPDECI: Nonbond update at step 1433540 UPDECI: Nonbond update at step 1433560 UPDECI: Nonbond update at step 1433580 DYNA> 1433600 2867.20000 -3799.91757 2014.71998 -5814.63755 295.28272 DYNA PROP> 21.43136 -3781.20124 2074.50592 18.71633 1378.01793 DYNA INTERN> 662.60776 952.33970 0.00000 383.96274 294.90277 DYNA EXTERN> -1846.59217 -3727.92339 0.00000 -2533.93496 0.00000 DYNA PRESS> 0.00000 -918.67862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1433600 2867.20000 -3799.91757 2014.71998 -5814.63755 295.28272 DYNA PROP> 21.43136 -3774.69292 2074.50592 25.22465 1378.01793 DYNA INTERN> 662.60776 952.33970 0.00000 383.96274 294.90277 DYNA EXTERN> -1846.59217 -3727.92339 0.00000 -2533.93496 0.00000 DYNA PRESS> 0.00000 -918.67862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433600 UPDECI: Nonbond update at step 1433620 UPDECI: Nonbond update at step 1433640 UPDECI: Nonbond update at step 1433660 UPDECI: Nonbond update at step 1433680 DYNA> 1433700 2867.40000 -3801.25687 2033.69049 -5834.94735 298.06309 DYNA PROP> 21.09048 -3780.92360 2091.75924 20.33327 1733.79716 DYNA INTERN> 657.27886 945.51341 0.00000 381.38771 298.17694 DYNA EXTERN> -1857.42331 -3712.01880 0.00000 -2547.86217 0.00000 DYNA PRESS> 0.00000 -1155.86477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433700 UPDECI: Nonbond update at step 1433720 UPDECI: Nonbond update at step 1433740 UPDECI: Nonbond update at step 1433760 UPDECI: Nonbond update at step 1433780 DYNA> 1433800 2867.60000 -3800.35083 2033.71539 -5834.06622 298.06674 DYNA PROP> 21.32012 -3781.04420 2092.83882 19.30663 1542.60471 DYNA INTERN> 673.19916 941.02172 0.00000 377.97265 295.46140 DYNA EXTERN> -1852.37903 -3731.42023 0.00000 -2537.92188 0.00000 DYNA PRESS> 0.00000 -1028.40314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1433800 2867.60000 -3800.35083 2033.71539 -5834.06622 298.06674 DYNA PROP> 21.32012 -3779.42585 2092.83882 20.92498 1542.60471 DYNA INTERN> 673.19916 941.02172 0.00000 377.97265 295.46140 DYNA EXTERN> -1852.37903 -3731.42023 0.00000 -2537.92188 0.00000 DYNA PRESS> 0.00000 -1028.40314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433800 UPDECI: Nonbond update at step 1433820 UPDECI: Nonbond update at step 1433840 UPDECI: Nonbond update at step 1433860 UPDECI: Nonbond update at step 1433880 DYNA> 1433900 2867.80000 -3798.92910 2000.19784 -5799.12694 293.15432 DYNA PROP> 21.43146 -3780.26031 2060.41112 18.66879 2545.59401 DYNA INTERN> 679.12394 954.57778 0.00000 389.55095 297.10372 DYNA EXTERN> -1892.71774 -3687.90552 0.00000 -2538.86007 0.00000 DYNA PRESS> 0.00000 -1697.06267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1433900 UPDECI: Nonbond update at step 1433920 UPDECI: Nonbond update at step 1433940 UPDECI: Nonbond update at step 1433960 UPDECI: Nonbond update at step 1433980 DYNA> 1434000 2868.00000 -3801.39372 2035.20630 -5836.60002 298.28525 DYNA PROP> 20.96656 -3780.22683 2092.76840 21.16689 2170.91754 DYNA INTERN> 636.64139 959.32975 0.00000 397.43760 313.80521 DYNA EXTERN> -1882.80662 -3728.22072 0.00000 -2532.78663 0.00000 DYNA PRESS> 0.00000 -1447.27836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2868.00000 -3800.55358 2025.88574 -5826.43932 296.91920 AVER PROP> 21.25016 -3780.97528 2084.61812 19.57831 2148.44366 AVER INTERN> 665.95211 943.38254 0.00000 385.65508 294.41287 AVER EXTERN> -1854.03343 -3718.66607 0.00000 -2543.14242 0.00000 AVER PRESS> 0.00000 -1432.29578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2868.00000 1.16551 24.50343 25.22908 3.59129 FLUC PROP> 0.21628 0.47130 23.87907 1.16713 694.77187 FLUC INTERN> 18.46575 19.95458 0.00000 11.82539 12.44247 FLUC EXTERN> 18.51230 20.49622 0.00000 8.14005 0.00000 FLUC PRESS> 0.00000 463.18125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53737225E-04 2.53737225E-04 E AT STEP 0 : -3781.1023 -3781.1023 CORR. COEFFICIENT : 0.15541769 0.15541769 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1434000 2868.00000 -3801.39372 2035.20630 -5836.60002 298.28525 DYNA PROP> 20.96656 -3782.92676 2092.76840 18.46696 2170.91754 DYNA INTERN> 636.64139 959.32975 0.00000 397.43760 313.80521 DYNA EXTERN> -1882.80662 -3728.22072 0.00000 -2532.78663 0.00000 DYNA PRESS> 0.00000 -1447.27836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434000 UPDECI: Nonbond update at step 1434020 UPDECI: Nonbond update at step 1434040 UPDECI: Nonbond update at step 1434060 UPDECI: Nonbond update at step 1434080 DYNA> 1434100 2868.20000 -3800.18126 1995.96944 -5796.15070 292.53459 DYNA PROP> 21.14836 -3780.30657 2053.93971 19.87468 1926.12037 DYNA INTERN> 660.05450 974.75397 0.00000 399.33828 302.97743 DYNA EXTERN> -1895.99486 -3700.87775 0.00000 -2536.40226 0.00000 DYNA PRESS> 0.00000 -1284.08024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434100 UPDECI: Nonbond update at step 1434120 UPDECI: Nonbond update at step 1434140 UPDECI: Nonbond update at step 1434160 UPDECI: Nonbond update at step 1434180 DYNA> 1434200 2868.40000 -3799.18998 2005.03447 -5804.22444 293.86318 DYNA PROP> 21.46305 -3780.95123 2064.71749 18.23874 1331.62793 DYNA INTERN> 670.25069 970.08742 0.00000 397.02252 313.91502 DYNA EXTERN> -1901.18981 -3727.34197 0.00000 -2526.96832 0.00000 DYNA PRESS> 0.00000 -887.75195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1434200 2868.40000 -3799.18998 2005.03447 -5804.22444 293.86318 DYNA PROP> 21.46305 -3779.38448 2064.71749 19.80549 1331.62793 DYNA INTERN> 670.25069 970.08742 0.00000 397.02252 313.91502 DYNA EXTERN> -1901.18981 -3727.34197 0.00000 -2526.96832 0.00000 DYNA PRESS> 0.00000 -887.75195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434200 UPDECI: Nonbond update at step 1434220 UPDECI: Nonbond update at step 1434240 UPDECI: Nonbond update at step 1434260 UPDECI: Nonbond update at step 1434280 DYNA> 1434300 2868.60000 -3800.97680 2091.75345 -5892.73026 306.57295 DYNA PROP> 20.95601 -3780.22522 2149.78026 20.75158 2913.02351 DYNA INTERN> 652.66617 935.07094 0.00000 392.66442 299.78516 DYNA EXTERN> -1867.40681 -3775.59323 0.00000 -2529.91691 0.00000 DYNA PRESS> 0.00000 -1942.01567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434300 UPDECI: Nonbond update at step 1434320 UPDECI: Nonbond update at step 1434340 UPDECI: Nonbond update at step 1434360 UPDECI: Nonbond update at step 1434380 DYNA> 1434400 2868.80000 -3798.21528 1972.84857 -5771.06386 289.14593 DYNA PROP> 21.51686 -3780.57488 2033.33481 17.64040 1881.88664 DYNA INTERN> 657.36575 960.10866 0.00000 392.19847 296.89491 DYNA EXTERN> -1847.70010 -3677.32553 0.00000 -2552.60601 0.00000 DYNA PRESS> 0.00000 -1254.59110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1434400 2868.80000 -3798.21528 1972.84857 -5771.06386 289.14593 DYNA PROP> 21.51686 -3777.58362 2033.33481 20.63166 1881.88664 DYNA INTERN> 657.36575 960.10866 0.00000 392.19847 296.89491 DYNA EXTERN> -1847.70010 -3677.32553 0.00000 -2552.60601 0.00000 DYNA PRESS> 0.00000 -1254.59110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434400 UPDECI: Nonbond update at step 1434420 UPDECI: Nonbond update at step 1434440 UPDECI: Nonbond update at step 1434460 UPDECI: Nonbond update at step 1434480 DYNA> 1434500 2869.00000 -3799.34240 2031.22959 -5830.57199 297.70241 DYNA PROP> 21.02629 -3778.76106 2088.96195 20.58134 4046.72091 DYNA INTERN> 648.19578 949.00968 0.00000 392.79270 297.96910 DYNA EXTERN> -1862.14845 -3706.12987 0.00000 -2550.26092 0.00000 DYNA PRESS> 0.00000 -2697.81394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434500 UPDECI: Nonbond update at step 1434520 UPDECI: Nonbond update at step 1434540 UPDECI: Nonbond update at step 1434560 UPDECI: Nonbond update at step 1434580 DYNA> 1434600 2869.20000 -3797.61121 2014.68935 -5812.30056 295.27823 DYNA PROP> 21.53131 -3778.66975 2074.23747 18.94147 1640.72468 DYNA INTERN> 687.61222 902.62224 0.00000 379.23188 303.93323 DYNA EXTERN> -1822.32584 -3722.18505 0.00000 -2541.18922 0.00000 DYNA PRESS> 0.00000 -1093.81645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1434600 2869.20000 -3797.61121 2014.68935 -5812.30056 295.27823 DYNA PROP> 21.53131 -3781.74030 2074.23747 15.87091 1640.72468 DYNA INTERN> 687.61222 902.62224 0.00000 379.23188 303.93323 DYNA EXTERN> -1822.32584 -3722.18505 0.00000 -2541.18922 0.00000 DYNA PRESS> 0.00000 -1093.81645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434600 UPDECI: Nonbond update at step 1434620 UPDECI: Nonbond update at step 1434640 UPDECI: Nonbond update at step 1434660 UPDECI: Nonbond update at step 1434680 DYNA> 1434700 2869.40000 -3799.96610 2039.10918 -5839.07528 298.85726 DYNA PROP> 21.10492 -3779.30243 2097.03117 20.66367 2095.39569 DYNA INTERN> 651.72182 947.40729 0.00000 370.63179 300.33046 DYNA EXTERN> -1822.62152 -3729.08293 0.00000 -2557.46221 0.00000 DYNA PRESS> 0.00000 -1396.93046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434700 UPDECI: Nonbond update at step 1434720 UPDECI: Nonbond update at step 1434740 UPDECI: Nonbond update at step 1434760 UPDECI: Nonbond update at step 1434780 DYNA> 1434800 2869.60000 -3797.27117 2010.80203 -5808.07319 294.70849 DYNA PROP> 21.64131 -3779.47229 2071.50550 17.79888 1411.16783 DYNA INTERN> 674.92714 922.43578 0.00000 376.56312 300.12394 DYNA EXTERN> -1801.52198 -3736.33004 0.00000 -2544.27115 0.00000 DYNA PRESS> 0.00000 -940.77855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1434800 2869.60000 -3797.27117 2010.80203 -5808.07319 294.70849 DYNA PROP> 21.64131 -3778.10211 2071.50550 19.16906 1411.16783 DYNA INTERN> 674.92714 922.43578 0.00000 376.56312 300.12394 DYNA EXTERN> -1801.52198 -3736.33004 0.00000 -2544.27115 0.00000 DYNA PRESS> 0.00000 -940.77855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434800 UPDECI: Nonbond update at step 1434820 UPDECI: Nonbond update at step 1434840 UPDECI: Nonbond update at step 1434860 UPDECI: Nonbond update at step 1434880 DYNA> 1434900 2869.80000 -3796.31855 2013.57805 -5809.89660 295.11535 DYNA PROP> 21.65595 -3779.02249 2074.63957 17.29605 2018.43464 DYNA INTERN> 675.40517 922.54660 0.00000 414.66489 306.39019 DYNA EXTERN> -1849.88116 -3726.59251 0.00000 -2552.42977 0.00000 DYNA PRESS> 0.00000 -1345.62309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1434900 UPDECI: Nonbond update at step 1434920 UPDECI: Nonbond update at step 1434940 UPDECI: Nonbond update at step 1434960 UPDECI: Nonbond update at step 1434980 DYNA> 1435000 2870.00000 -3797.62490 1988.98493 -5786.60983 291.51092 DYNA PROP> 21.50132 -3779.23624 2049.50463 18.38866 3238.29238 DYNA INTERN> 703.74564 952.37628 0.00000 395.20148 303.18824 DYNA EXTERN> -1860.36336 -3717.78494 0.00000 -2562.97316 0.00000 DYNA PRESS> 0.00000 -2158.86159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2870.00000 -3799.13233 2027.97533 -5827.10766 297.22546 AVER PROP> 21.25283 -3779.53388 2086.77393 19.59845 2083.71402 AVER INTERN> 659.96196 932.78005 0.00000 390.66936 301.94288 AVER EXTERN> -1851.81753 -3716.91228 0.00000 -2543.73211 0.00000 AVER PRESS> 0.00000 -1389.14268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2870.00000 1.36115 24.81833 25.62183 3.63744 FLUC PROP> 0.22442 0.85520 24.20769 1.19125 687.02838 FLUC INTERN> 17.14910 20.46745 0.00000 12.33762 10.64220 FLUC EXTERN> 21.65162 20.77392 0.00000 10.64953 0.00000 FLUC PRESS> 0.00000 458.01892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.34086218E-03 2.34086218E-03 E AT STEP 0 : -3780.7055 -3780.7055 CORR. COEFFICIENT : 0.79015997 0.79015997 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1435000 2870.00000 -3797.62490 1988.98493 -5786.60983 291.51092 DYNA PROP> 21.50132 -3774.68737 2049.50463 22.93753 3238.29238 DYNA INTERN> 703.74564 952.37628 0.00000 395.20148 303.18824 DYNA EXTERN> -1860.36336 -3717.78494 0.00000 -2562.97316 0.00000 DYNA PRESS> 0.00000 -2158.86159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435000 UPDECI: Nonbond update at step 1435020 UPDECI: Nonbond update at step 1435040 UPDECI: Nonbond update at step 1435060 UPDECI: Nonbond update at step 1435080 DYNA> 1435100 2870.20000 -3798.23953 1999.84380 -5798.08333 293.10243 DYNA PROP> 21.61909 -3779.96220 2060.77230 18.27733 2025.53775 DYNA INTERN> 669.50582 942.85481 0.00000 395.75014 318.82600 DYNA EXTERN> -1808.34181 -3764.90285 0.00000 -2551.77543 0.00000 DYNA PRESS> 0.00000 -1350.35850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435100 UPDECI: Nonbond update at step 1435120 UPDECI: Nonbond update at step 1435140 UPDECI: Nonbond update at step 1435160 UPDECI: Nonbond update at step 1435180 DYNA> 1435200 2870.40000 -3798.14203 1978.50805 -5776.65008 289.97540 DYNA PROP> 21.55188 -3779.16682 2038.93446 18.97521 1407.21519 DYNA INTERN> 690.64593 936.77189 0.00000 395.61434 309.44518 DYNA EXTERN> -1819.93624 -3735.71095 0.00000 -2553.48023 0.00000 DYNA PRESS> 0.00000 -938.14346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1435200 2870.40000 -3798.14203 1978.50805 -5776.65008 289.97540 DYNA PROP> 21.55188 -3770.41405 2038.93446 27.72799 1407.21519 DYNA INTERN> 690.64593 936.77189 0.00000 395.61434 309.44518 DYNA EXTERN> -1819.93624 -3735.71095 0.00000 -2553.48023 0.00000 DYNA PRESS> 0.00000 -938.14346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435200 UPDECI: Nonbond update at step 1435220 UPDECI: Nonbond update at step 1435240 UPDECI: Nonbond update at step 1435260 UPDECI: Nonbond update at step 1435280 DYNA> 1435300 2870.60000 -3799.38535 2019.42948 -5818.81483 295.97296 DYNA PROP> 21.32261 -3778.86972 2077.56475 20.51563 1983.62901 DYNA INTERN> 673.18849 888.51320 0.00000 406.39440 303.80214 DYNA EXTERN> -1823.54278 -3718.23039 0.00000 -2548.93989 0.00000 DYNA PRESS> 0.00000 -1322.41934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435300 UPDECI: Nonbond update at step 1435320 UPDECI: Nonbond update at step 1435340 UPDECI: Nonbond update at step 1435360 UPDECI: Nonbond update at step 1435380 DYNA> 1435400 2870.80000 -3799.73007 2076.33705 -5876.06713 304.31348 DYNA PROP> 20.95951 -3777.83415 2133.55928 21.89593 872.50892 DYNA INTERN> 635.89376 932.52045 0.00000 363.86328 320.97831 DYNA EXTERN> -1855.98878 -3733.13528 0.00000 -2540.19887 0.00000 DYNA PRESS> 0.00000 -581.67262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1435400 2870.80000 -3799.73007 2076.33705 -5876.06713 304.31348 DYNA PROP> 20.95951 -3774.19297 2133.55928 25.53710 872.50892 DYNA INTERN> 635.89376 932.52045 0.00000 363.86328 320.97831 DYNA EXTERN> -1855.98878 -3733.13528 0.00000 -2540.19887 0.00000 DYNA PRESS> 0.00000 -581.67262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435400 UPDECI: Nonbond update at step 1435420 UPDECI: Nonbond update at step 1435440 UPDECI: Nonbond update at step 1435460 UPDECI: Nonbond update at step 1435480 DYNA> 1435500 2871.00000 -3797.65544 2018.57441 -5816.22986 295.84763 DYNA PROP> 21.20157 -3777.00531 2076.52475 20.65013 1818.28863 DYNA INTERN> 656.95250 939.77914 0.00000 398.74158 308.84228 DYNA EXTERN> -1873.81572 -3707.23404 0.00000 -2539.49560 0.00000 DYNA PRESS> 0.00000 -1212.19242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435500 UPDECI: Nonbond update at step 1435520 UPDECI: Nonbond update at step 1435540 UPDECI: Nonbond update at step 1435560 UPDECI: Nonbond update at step 1435580 DYNA> 1435600 2871.20000 -3795.42905 1960.62803 -5756.05708 287.35486 DYNA PROP> 21.61112 -3777.52445 2021.79257 17.90460 2134.38683 DYNA INTERN> 674.31453 921.47985 0.00000 386.65606 326.41606 DYNA EXTERN> -1803.70221 -3715.79557 0.00000 -2545.42581 0.00000 DYNA PRESS> 0.00000 -1422.92456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1435600 2871.20000 -3795.42905 1960.62803 -5756.05708 287.35486 DYNA PROP> 21.61112 -3777.59733 2021.79257 17.83172 2134.38683 DYNA INTERN> 674.31453 921.47985 0.00000 386.65606 326.41606 DYNA EXTERN> -1803.70221 -3715.79557 0.00000 -2545.42581 0.00000 DYNA PRESS> 0.00000 -1422.92456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435600 UPDECI: Nonbond update at step 1435620 UPDECI: Nonbond update at step 1435640 UPDECI: Nonbond update at step 1435660 UPDECI: Nonbond update at step 1435680 DYNA> 1435700 2871.40000 -3796.95649 2021.27539 -5818.23188 296.24350 DYNA PROP> 21.41441 -3778.00278 2080.74720 18.95371 2410.90499 DYNA INTERN> 667.75727 959.62732 0.00000 372.96714 301.70168 DYNA EXTERN> -1857.65156 -3715.25856 0.00000 -2547.37517 0.00000 DYNA PRESS> 0.00000 -1607.26999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435700 UPDECI: Nonbond update at step 1435720 UPDECI: Nonbond update at step 1435740 UPDECI: Nonbond update at step 1435760 UPDECI: Nonbond update at step 1435780 DYNA> 1435800 2871.60000 -3796.61610 2032.45490 -5829.07100 297.88199 DYNA PROP> 21.42643 -3776.81423 2091.56960 19.80187 1624.35918 DYNA INTERN> 677.43024 896.99083 0.00000 392.80913 307.65964 DYNA EXTERN> -1862.81047 -3696.33010 0.00000 -2544.82027 0.00000 DYNA PRESS> 0.00000 -1082.90612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1435800 2871.60000 -3796.61610 2032.45490 -5829.07100 297.88199 DYNA PROP> 21.42643 -3775.85108 2091.56960 20.76502 1624.35918 DYNA INTERN> 677.43024 896.99083 0.00000 392.80913 307.65964 DYNA EXTERN> -1862.81047 -3696.33010 0.00000 -2544.82027 0.00000 DYNA PRESS> 0.00000 -1082.90612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435800 UPDECI: Nonbond update at step 1435820 UPDECI: Nonbond update at step 1435840 UPDECI: Nonbond update at step 1435860 UPDECI: Nonbond update at step 1435880 DYNA> 1435900 2871.80000 -3796.33327 2019.44686 -5815.78013 295.97550 DYNA PROP> 21.53100 -3776.95563 2078.63814 19.37765 2938.72004 DYNA INTERN> 679.44721 945.90960 0.00000 408.12675 291.07242 DYNA EXTERN> -1850.34966 -3754.57315 0.00000 -2535.41332 0.00000 DYNA PRESS> 0.00000 -1959.14669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1435900 UPDECI: Nonbond update at step 1435920 UPDECI: Nonbond update at step 1435940 UPDECI: Nonbond update at step 1435960 UPDECI: Nonbond update at step 1435980 DYNA> 1436000 2872.00000 -3797.26108 2017.82264 -5815.08372 295.73745 DYNA PROP> 21.32324 -3777.70260 2076.63501 19.55849 1308.16770 DYNA INTERN> 648.57351 946.45758 0.00000 390.12983 313.33912 DYNA EXTERN> -1824.97633 -3738.13207 0.00000 -2550.47536 0.00000 DYNA PRESS> 0.00000 -872.11180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2872.00000 -3797.80070 2025.99998 -5823.80069 296.93595 AVER PROP> 21.35586 -3778.08930 2085.13542 19.71140 2062.22053 AVER INTERN> 664.00996 925.51885 0.00000 390.20045 304.30462 AVER EXTERN> -1839.96394 -3721.46213 0.00000 -2546.40851 0.00000 AVER PRESS> 0.00000 -1374.81369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2872.00000 1.52868 26.76375 27.47434 3.92257 FLUC PROP> 0.23223 0.96420 26.11376 1.29745 749.65658 FLUC INTERN> 17.64120 20.93672 0.00000 13.84084 13.20918 FLUC EXTERN> 22.90416 22.28024 0.00000 7.05310 0.00000 FLUC PRESS> 0.00000 499.77106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.88897901E-03 2.88897901E-03 E AT STEP 0 : -3779.5352 -3779.5352 CORR. COEFFICIENT : 0.86494453 0.86494453 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1436000 2872.00000 -3797.26108 2017.82264 -5815.08372 295.73745 DYNA PROP> 21.32324 -3777.45674 2076.63501 19.80435 1308.16770 DYNA INTERN> 648.57351 946.45758 0.00000 390.12983 313.33912 DYNA EXTERN> -1824.97633 -3738.13207 0.00000 -2550.47536 0.00000 DYNA PRESS> 0.00000 -872.11180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436000 UPDECI: Nonbond update at step 1436020 UPDECI: Nonbond update at step 1436040 UPDECI: Nonbond update at step 1436060 UPDECI: Nonbond update at step 1436080 DYNA> 1436100 2872.20000 -3797.43563 2049.32865 -5846.76429 300.35506 DYNA PROP> 21.00286 -3777.42171 2107.55246 20.01392 1360.80878 DYNA INTERN> 649.69125 914.06058 0.00000 397.73987 310.47269 DYNA EXTERN> -1828.67116 -3746.93892 0.00000 -2543.11859 0.00000 DYNA PRESS> 0.00000 -907.20586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436100 UPDECI: Nonbond update at step 1436120 UPDECI: Nonbond update at step 1436140 UPDECI: Nonbond update at step 1436160 UPDECI: Nonbond update at step 1436180 DYNA> 1436200 2872.40000 -3796.01663 2032.10526 -5828.12189 297.83075 DYNA PROP> 21.47058 -3777.72297 2091.51351 18.29366 1855.74371 DYNA INTERN> 669.81432 915.36726 0.00000 385.32024 293.16057 DYNA EXTERN> -1837.78596 -3708.92401 0.00000 -2545.07430 0.00000 DYNA PRESS> 0.00000 -1237.16247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1436200 2872.40000 -3796.01663 2032.10526 -5828.12189 297.83075 DYNA PROP> 21.47058 -3784.78320 2091.51351 11.23343 1855.74371 DYNA INTERN> 669.81432 915.36726 0.00000 385.32024 293.16057 DYNA EXTERN> -1837.78596 -3708.92401 0.00000 -2545.07430 0.00000 DYNA PRESS> 0.00000 -1237.16247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436200 UPDECI: Nonbond update at step 1436220 UPDECI: Nonbond update at step 1436240 UPDECI: Nonbond update at step 1436260 UPDECI: Nonbond update at step 1436280 DYNA> 1436300 2872.60000 -3800.26752 2058.05604 -5858.32357 301.63417 DYNA PROP> 20.72558 -3777.68501 2113.69167 22.58251 1599.07325 DYNA INTERN> 640.54589 916.93621 0.00000 387.43180 282.27304 DYNA EXTERN> -1829.43087 -3704.13211 0.00000 -2551.94752 0.00000 DYNA PRESS> 0.00000 -1066.04883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436300 UPDECI: Nonbond update at step 1436320 UPDECI: Nonbond update at step 1436340 UPDECI: Nonbond update at step 1436360 UPDECI: Nonbond update at step 1436380 DYNA> 1436400 2872.80000 -3796.01743 2020.10854 -5816.12597 296.07248 DYNA PROP> 21.74554 -3779.00995 2080.89488 17.00748 2311.61623 DYNA INTERN> 665.24239 923.98679 0.00000 391.69920 291.43233 DYNA EXTERN> -1817.15384 -3713.61293 0.00000 -2557.71990 0.00000 DYNA PRESS> 0.00000 -1541.07749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1436400 2872.80000 -3796.01743 2020.10854 -5816.12597 296.07248 DYNA PROP> 21.74554 -3781.29059 2080.89488 14.72684 2311.61623 DYNA INTERN> 665.24239 923.98679 0.00000 391.69920 291.43233 DYNA EXTERN> -1817.15384 -3713.61293 0.00000 -2557.71990 0.00000 DYNA PRESS> 0.00000 -1541.07749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436400 UPDECI: Nonbond update at step 1436420 UPDECI: Nonbond update at step 1436440 UPDECI: Nonbond update at step 1436460 UPDECI: Nonbond update at step 1436480 DYNA> 1436500 2873.00000 -3798.01847 2014.38378 -5812.40225 295.23344 DYNA PROP> 21.37729 -3778.62833 2073.38346 19.39014 2666.16018 DYNA INTERN> 660.73120 923.75598 0.00000 386.80806 310.04586 DYNA EXTERN> -1816.97716 -3720.65747 0.00000 -2556.10872 0.00000 DYNA PRESS> 0.00000 -1777.44012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436500 UPDECI: Nonbond update at step 1436520 UPDECI: Nonbond update at step 1436540 UPDECI: Nonbond update at step 1436560 UPDECI: Nonbond update at step 1436580 DYNA> 1436600 2873.20000 -3797.19413 2038.22413 -5835.41826 298.72755 DYNA PROP> 21.27137 -3778.60436 2097.35686 18.58977 1884.78323 DYNA INTERN> 641.40715 960.71934 0.00000 388.12651 291.38762 DYNA EXTERN> -1828.80377 -3731.76612 0.00000 -2556.48898 0.00000 DYNA PRESS> 0.00000 -1256.52215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1436600 2873.20000 -3797.19413 2038.22413 -5835.41826 298.72755 DYNA PROP> 21.27137 -3772.63152 2097.35686 24.56261 1884.78323 DYNA INTERN> 641.40715 960.71934 0.00000 388.12651 291.38762 DYNA EXTERN> -1828.80377 -3731.76612 0.00000 -2556.48898 0.00000 DYNA PRESS> 0.00000 -1256.52215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436600 UPDECI: Nonbond update at step 1436620 UPDECI: Nonbond update at step 1436640 UPDECI: Nonbond update at step 1436660 UPDECI: Nonbond update at step 1436680 DYNA> 1436700 2873.40000 -3797.09830 1985.63084 -5782.72914 291.01934 DYNA PROP> 21.16031 -3777.63612 2043.94503 19.46219 1268.82183 DYNA INTERN> 657.03305 983.12996 0.00000 371.05912 299.00238 DYNA EXTERN> -1843.62859 -3692.80659 0.00000 -2556.51847 0.00000 DYNA PRESS> 0.00000 -845.88122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436700 UPDECI: Nonbond update at step 1436720 UPDECI: Nonbond update at step 1436740 UPDECI: Nonbond update at step 1436760 UPDECI: Nonbond update at step 1436780 DYNA> 1436800 2873.60000 -3798.97816 2061.44367 -5860.42183 302.13067 DYNA PROP> 20.87239 -3777.48875 2117.66192 21.48942 1807.71778 DYNA INTERN> 663.38972 904.22330 0.00000 384.48842 289.98698 DYNA EXTERN> -1833.12500 -3731.48783 0.00000 -2537.89743 0.00000 DYNA PRESS> 0.00000 -1205.14519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1436800 2873.60000 -3798.97816 2061.44367 -5860.42183 302.13067 DYNA PROP> 20.87239 -3774.45340 2117.66192 24.52477 1807.71778 DYNA INTERN> 663.38972 904.22330 0.00000 384.48842 289.98698 DYNA EXTERN> -1833.12500 -3731.48783 0.00000 -2537.89743 0.00000 DYNA PRESS> 0.00000 -1205.14519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436800 UPDECI: Nonbond update at step 1436820 UPDECI: Nonbond update at step 1436840 UPDECI: Nonbond update at step 1436860 UPDECI: Nonbond update at step 1436880 DYNA> 1436900 2873.80000 -3796.51272 2039.55141 -5836.06413 298.92208 DYNA PROP> 21.21995 -3776.77609 2097.53827 19.73663 420.55641 DYNA INTERN> 641.41327 934.95750 0.00000 393.55251 301.08856 DYNA EXTERN> -1845.28442 -3723.61440 0.00000 -2538.17714 0.00000 DYNA PRESS> 0.00000 -280.37094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1436900 UPDECI: Nonbond update at step 1436920 UPDECI: Nonbond update at step 1436940 UPDECI: Nonbond update at step 1436960 UPDECI: Nonbond update at step 1436980 DYNA> 1437000 2874.00000 -3795.92856 2056.66536 -5852.59392 301.43034 DYNA PROP> 21.33371 -3777.08016 2115.73958 18.84839 1699.58746 DYNA INTERN> 657.18160 926.34845 0.00000 403.85128 304.48841 DYNA EXTERN> -1851.08302 -3754.71344 0.00000 -2538.66720 0.00000 DYNA PRESS> 0.00000 -1133.05831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2874.00000 -3797.35563 2024.20742 -5821.56305 296.67322 AVER PROP> 21.25919 -3777.88496 2082.61992 19.47067 2119.74286 AVER INTERN> 662.28595 928.17806 0.00000 386.36126 301.92438 AVER EXTERN> -1833.04867 -3717.64723 0.00000 -2549.61679 0.00000 AVER PRESS> 0.00000 -1413.16191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2874.00000 1.43268 27.83968 28.45123 4.08026 FLUC PROP> 0.25673 0.59850 27.07045 1.42438 710.95967 FLUC INTERN> 18.00174 20.94214 0.00000 12.99007 11.18823 FLUC EXTERN> 21.37096 20.31155 0.00000 7.48230 0.00000 FLUC PRESS> 0.00000 473.97311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.70063472E-04 4.70063472E-04 E AT STEP 0 : -3778.1202 -3778.1202 CORR. COEFFICIENT : 0.22672773 0.22672773 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1437000 2874.00000 -3795.92856 2056.66536 -5852.59392 301.43034 DYNA PROP> 21.33371 -3774.94580 2115.73958 20.98276 1699.58746 DYNA INTERN> 657.18160 926.34845 0.00000 403.85128 304.48841 DYNA EXTERN> -1851.08302 -3754.71344 0.00000 -2538.66720 0.00000 DYNA PRESS> 0.00000 -1133.05831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437000 UPDECI: Nonbond update at step 1437020 UPDECI: Nonbond update at step 1437040 UPDECI: Nonbond update at step 1437060 UPDECI: Nonbond update at step 1437080 DYNA> 1437100 2874.20000 -3792.99732 2035.74394 -5828.74126 298.36405 DYNA PROP> 21.55589 -3776.35971 2096.64375 16.63761 2232.01729 DYNA INTERN> 677.86657 935.19347 0.00000 393.16673 289.82878 DYNA EXTERN> -1878.96895 -3718.19820 0.00000 -2527.62967 0.00000 DYNA PRESS> 0.00000 -1488.01152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437100 UPDECI: Nonbond update at step 1437120 UPDECI: Nonbond update at step 1437140 UPDECI: Nonbond update at step 1437160 UPDECI: Nonbond update at step 1437180 DYNA> 1437200 2874.40000 -3796.16820 2089.16998 -5885.33818 306.19431 DYNA PROP> 20.74117 -3774.59638 2145.71996 21.57182 2352.09771 DYNA INTERN> 652.37344 897.41980 0.00000 391.95064 296.22391 DYNA EXTERN> -1911.72720 -3687.20265 0.00000 -2524.37611 0.00000 DYNA PRESS> 0.00000 -1568.06514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1437200 2874.40000 -3796.16820 2089.16998 -5885.33818 306.19431 DYNA PROP> 20.74117 -3773.25542 2145.71996 22.91278 2352.09771 DYNA INTERN> 652.37344 897.41980 0.00000 391.95064 296.22391 DYNA EXTERN> -1911.72720 -3687.20265 0.00000 -2524.37611 0.00000 DYNA PRESS> 0.00000 -1568.06514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437200 UPDECI: Nonbond update at step 1437220 UPDECI: Nonbond update at step 1437240 UPDECI: Nonbond update at step 1437260 UPDECI: Nonbond update at step 1437280 DYNA> 1437300 2874.60000 -3794.45972 2028.41702 -5822.87674 297.29019 DYNA PROP> 21.24487 -3774.24448 2086.88351 20.21524 1463.81205 DYNA INTERN> 662.59480 927.38669 0.00000 388.80315 285.21937 DYNA EXTERN> -1856.14977 -3725.16280 0.00000 -2505.56819 0.00000 DYNA PRESS> 0.00000 -975.87470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437300 UPDECI: Nonbond update at step 1437320 UPDECI: Nonbond update at step 1437340 UPDECI: Nonbond update at step 1437360 UPDECI: Nonbond update at step 1437380 DYNA> 1437400 2874.80000 -3791.68625 2010.42968 -5802.11592 294.65392 DYNA PROP> 22.11510 -3774.51485 2072.03863 17.17140 2881.40423 DYNA INTERN> 704.50137 933.36236 0.00000 356.27239 294.47107 DYNA EXTERN> -1876.14559 -3703.95752 0.00000 -2510.62000 0.00000 DYNA PRESS> 0.00000 -1920.93615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1437400 2874.80000 -3791.68625 2010.42968 -5802.11592 294.65392 DYNA PROP> 22.11510 -3771.50041 2072.03863 20.18584 2881.40423 DYNA INTERN> 704.50137 933.36236 0.00000 356.27239 294.47107 DYNA EXTERN> -1876.14559 -3703.95752 0.00000 -2510.62000 0.00000 DYNA PRESS> 0.00000 -1920.93615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437400 UPDECI: Nonbond update at step 1437420 UPDECI: Nonbond update at step 1437440 UPDECI: Nonbond update at step 1437460 UPDECI: Nonbond update at step 1437480 DYNA> 1437500 2875.00000 -3795.16785 2030.42204 -5825.58989 297.58405 DYNA PROP> 21.11648 -3774.83326 2088.69538 20.33459 2006.17801 DYNA INTERN> 661.89232 947.03891 0.00000 388.39533 300.84752 DYNA EXTERN> -1854.31351 -3743.69749 0.00000 -2525.75297 0.00000 DYNA PRESS> 0.00000 -1337.45201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437500 UPDECI: Nonbond update at step 1437520 UPDECI: Nonbond update at step 1437540 UPDECI: Nonbond update at step 1437560 UPDECI: Nonbond update at step 1437580 DYNA> 1437600 2875.20000 -3794.99077 2008.02631 -5803.01708 294.30168 DYNA PROP> 21.28369 -3774.96396 2066.49424 20.02682 1641.00544 DYNA INTERN> 681.08873 947.72135 0.00000 389.20886 305.65001 DYNA EXTERN> -1836.78375 -3755.74082 0.00000 -2534.16147 0.00000 DYNA PRESS> 0.00000 -1094.00363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1437600 2875.20000 -3794.99077 2008.02631 -5803.01708 294.30168 DYNA PROP> 21.28369 -3778.26777 2066.49424 16.72300 1641.00544 DYNA INTERN> 681.08873 947.72135 0.00000 389.20886 305.65001 DYNA EXTERN> -1836.78375 -3755.74082 0.00000 -2534.16147 0.00000 DYNA PRESS> 0.00000 -1094.00363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437600 UPDECI: Nonbond update at step 1437620 UPDECI: Nonbond update at step 1437640 UPDECI: Nonbond update at step 1437660 UPDECI: Nonbond update at step 1437680 DYNA> 1437700 2875.40000 -3794.84751 2035.74588 -5830.59339 298.36433 DYNA PROP> 21.40491 -3775.76327 2094.92933 19.08424 3785.89708 DYNA INTERN> 669.27342 944.62316 0.00000 372.78033 301.96276 DYNA EXTERN> -1846.86003 -3724.92388 0.00000 -2547.44916 0.00000 DYNA PRESS> 0.00000 -2523.93139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437700 UPDECI: Nonbond update at step 1437720 UPDECI: Nonbond update at step 1437740 UPDECI: Nonbond update at step 1437760 UPDECI: Nonbond update at step 1437780 DYNA> 1437800 2875.60000 -3795.53468 2032.62667 -5828.16135 297.90717 DYNA PROP> 21.54068 -3775.30421 2091.13869 20.23047 1743.04933 DYNA INTERN> 676.15136 918.67323 0.00000 391.05651 302.07972 DYNA EXTERN> -1851.25840 -3715.19596 0.00000 -2549.66781 0.00000 DYNA PRESS> 0.00000 -1162.03289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1437800 2875.60000 -3795.53468 2032.62667 -5828.16135 297.90717 DYNA PROP> 21.54068 -3772.03816 2091.13869 23.49652 1743.04933 DYNA INTERN> 676.15136 918.67323 0.00000 391.05651 302.07972 DYNA EXTERN> -1851.25840 -3715.19596 0.00000 -2549.66781 0.00000 DYNA PRESS> 0.00000 -1162.03289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437800 UPDECI: Nonbond update at step 1437820 UPDECI: Nonbond update at step 1437840 UPDECI: Nonbond update at step 1437860 UPDECI: Nonbond update at step 1437880 DYNA> 1437900 2875.80000 -3795.56327 2055.93238 -5851.49565 301.32292 DYNA PROP> 21.29743 -3775.25423 2114.34147 20.30904 2076.76386 DYNA INTERN> 647.81569 921.18278 0.00000 398.88955 290.38211 DYNA EXTERN> -1846.94854 -3719.85515 0.00000 -2542.96210 0.00000 DYNA PRESS> 0.00000 -1384.50924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1437900 UPDECI: Nonbond update at step 1437920 UPDECI: Nonbond update at step 1437940 UPDECI: Nonbond update at step 1437960 UPDECI: Nonbond update at step 1437980 DYNA> 1438000 2876.00000 -3794.76779 2019.53598 -5814.30377 295.98856 DYNA PROP> 21.19358 -3774.18175 2077.69874 20.58604 1874.77623 DYNA INTERN> 655.55602 925.73972 0.00000 407.74637 291.60843 DYNA EXTERN> -1834.51795 -3732.52566 0.00000 -2527.91069 0.00000 DYNA PRESS> 0.00000 -1249.85082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2876.00000 -3794.69722 2033.25606 -5827.95328 297.99942 AVER PROP> 21.31869 -3775.09384 2092.06453 19.60338 2106.72518 AVER INTERN> 663.92711 943.58366 0.00000 388.74347 297.67678 AVER EXTERN> -1864.75023 -3726.36798 0.00000 -2530.76609 0.00000 AVER PRESS> 0.00000 -1404.48345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2876.00000 1.39559 25.62747 26.38672 3.75603 FLUC PROP> 0.25057 0.78334 24.88652 1.31461 721.72993 FLUC INTERN> 18.40966 20.41264 0.00000 12.42737 11.32514 FLUC EXTERN> 22.06239 19.00687 0.00000 13.64581 0.00000 FLUC PRESS> 0.00000 481.15329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.50892845E-04 5.50892845E-04 E AT STEP 0 : -3775.3696 -3775.3696 CORR. COEFFICIENT : 0.20301353 0.20301353 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1438000 2876.00000 -3794.76779 2019.53598 -5814.30377 295.98856 DYNA PROP> 21.19358 -3772.18041 2077.69874 22.58738 1874.77623 DYNA INTERN> 655.55602 925.73972 0.00000 407.74637 291.60843 DYNA EXTERN> -1834.51795 -3732.52566 0.00000 -2527.91069 0.00000 DYNA PRESS> 0.00000 -1249.85082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438000 UPDECI: Nonbond update at step 1438020 UPDECI: Nonbond update at step 1438040 UPDECI: Nonbond update at step 1438060 UPDECI: Nonbond update at step 1438080 DYNA> 1438100 2876.20000 -3794.23047 2034.22695 -5828.45742 298.14171 DYNA PROP> 21.48953 -3773.79954 2093.26812 20.43093 1880.14312 DYNA INTERN> 668.26008 922.76275 0.00000 386.38832 290.19355 DYNA EXTERN> -1845.35344 -3722.86567 0.00000 -2527.84301 0.00000 DYNA PRESS> 0.00000 -1253.42874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438100 UPDECI: Nonbond update at step 1438120 UPDECI: Nonbond update at step 1438140 UPDECI: Nonbond update at step 1438160 UPDECI: Nonbond update at step 1438180 DYNA> 1438200 2876.40000 -3794.64014 2055.16728 -5849.80742 301.21078 DYNA PROP> 21.13502 -3773.53072 2113.39345 21.10942 1511.92019 DYNA INTERN> 647.53615 934.19997 0.00000 389.83157 293.00464 DYNA EXTERN> -1844.17821 -3736.61353 0.00000 -2533.58801 0.00000 DYNA PRESS> 0.00000 -1007.94680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1438200 2876.40000 -3794.64014 2055.16728 -5849.80742 301.21078 DYNA PROP> 21.13502 -3775.56422 2113.39345 19.07592 1511.92019 DYNA INTERN> 647.53615 934.19997 0.00000 389.83157 293.00464 DYNA EXTERN> -1844.17821 -3736.61353 0.00000 -2533.58801 0.00000 DYNA PRESS> 0.00000 -1007.94680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438200 UPDECI: Nonbond update at step 1438220 UPDECI: Nonbond update at step 1438240 UPDECI: Nonbond update at step 1438260 UPDECI: Nonbond update at step 1438280 DYNA> 1438300 2876.60000 -3794.37314 2025.05155 -5819.42469 296.79694 DYNA PROP> 21.33449 -3774.20052 2083.93767 20.17263 1782.92956 DYNA INTERN> 665.04641 950.28053 0.00000 391.00185 314.62758 DYNA EXTERN> -1887.92006 -3712.39291 0.00000 -2540.06809 0.00000 DYNA PRESS> 0.00000 -1188.61971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438300 UPDECI: Nonbond update at step 1438320 UPDECI: Nonbond update at step 1438340 UPDECI: Nonbond update at step 1438360 UPDECI: Nonbond update at step 1438380 DYNA> 1438400 2876.80000 -3795.64473 2034.50363 -5830.14836 298.18226 DYNA PROP> 21.27962 -3774.72976 2092.89942 20.91497 3983.14868 DYNA INTERN> 659.33383 921.12848 0.00000 399.30634 305.46217 DYNA EXTERN> -1849.71083 -3717.94536 0.00000 -2547.72299 0.00000 DYNA PRESS> 0.00000 -2655.43245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1438400 2876.80000 -3795.64473 2034.50363 -5830.14836 298.18226 DYNA PROP> 21.27962 -3776.69143 2092.89942 18.95330 3983.14868 DYNA INTERN> 659.33383 921.12848 0.00000 399.30634 305.46217 DYNA EXTERN> -1849.71083 -3717.94536 0.00000 -2547.72299 0.00000 DYNA PRESS> 0.00000 -2655.43245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438400 UPDECI: Nonbond update at step 1438420 UPDECI: Nonbond update at step 1438440 UPDECI: Nonbond update at step 1438460 UPDECI: Nonbond update at step 1438480 DYNA> 1438500 2877.00000 -3792.61297 2008.11626 -5800.72923 294.31486 DYNA PROP> 21.69402 -3774.50916 2068.66221 18.10381 2330.22957 DYNA INTERN> 679.20418 933.39798 0.00000 402.51179 304.40611 DYNA EXTERN> -1862.24533 -3721.53900 0.00000 -2536.46496 0.00000 DYNA PRESS> 0.00000 -1553.48638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438500 UPDECI: Nonbond update at step 1438520 UPDECI: Nonbond update at step 1438540 UPDECI: Nonbond update at step 1438560 UPDECI: Nonbond update at step 1438580 DYNA> 1438600 2877.20000 -3796.48440 2045.19260 -5841.67699 299.74887 DYNA PROP> 21.05697 -3774.39556 2101.98846 22.08883 2558.32784 DYNA INTERN> 670.00737 937.96703 0.00000 376.75472 288.80307 DYNA EXTERN> -1846.60321 -3723.37624 0.00000 -2545.22974 0.00000 DYNA PRESS> 0.00000 -1705.55190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1438600 2877.20000 -3796.48440 2045.19260 -5841.67699 299.74887 DYNA PROP> 21.05697 -3769.04760 2101.98846 27.43680 2558.32784 DYNA INTERN> 670.00737 937.96703 0.00000 376.75472 288.80307 DYNA EXTERN> -1846.60321 -3723.37624 0.00000 -2545.22974 0.00000 DYNA PRESS> 0.00000 -1705.55190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438600 UPDECI: Nonbond update at step 1438620 UPDECI: Nonbond update at step 1438640 UPDECI: Nonbond update at step 1438660 UPDECI: Nonbond update at step 1438680 DYNA> 1438700 2877.40000 -3794.38365 2036.04129 -5830.42494 298.40763 DYNA PROP> 21.51724 -3775.09082 2095.39018 19.29283 3367.21948 DYNA INTERN> 683.67086 926.91088 0.00000 380.58632 298.54934 DYNA EXTERN> -1865.84949 -3704.66449 0.00000 -2549.62837 0.00000 DYNA PRESS> 0.00000 -2244.81298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438700 UPDECI: Nonbond update at step 1438720 UPDECI: Nonbond update at step 1438740 UPDECI: Nonbond update at step 1438760 UPDECI: Nonbond update at step 1438780 DYNA> 1438800 2877.60000 -3796.18607 2051.09989 -5847.28596 300.61466 DYNA PROP> 21.48240 -3775.48252 2109.59783 20.70355 1469.86413 DYNA INTERN> 663.18684 919.94160 0.00000 389.35437 284.47277 DYNA EXTERN> -1878.41557 -3668.43491 0.00000 -2557.39105 0.00000 DYNA PRESS> 0.00000 -979.90942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1438800 2877.60000 -3796.18607 2051.09989 -5847.28596 300.61466 DYNA PROP> 21.48240 -3779.69373 2109.59783 16.49233 1469.86413 DYNA INTERN> 663.18684 919.94160 0.00000 389.35437 284.47277 DYNA EXTERN> -1878.41557 -3668.43491 0.00000 -2557.39105 0.00000 DYNA PRESS> 0.00000 -979.90942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438800 UPDECI: Nonbond update at step 1438820 UPDECI: Nonbond update at step 1438840 UPDECI: Nonbond update at step 1438860 UPDECI: Nonbond update at step 1438880 DYNA> 1438900 2877.80000 -3793.31753 1988.22949 -5781.54702 291.40020 DYNA PROP> 21.56106 -3774.75985 2048.33193 18.55767 2279.36134 DYNA INTERN> 679.18086 945.71833 0.00000 418.45235 282.83188 DYNA EXTERN> -1861.47347 -3704.40647 0.00000 -2541.85050 0.00000 DYNA PRESS> 0.00000 -1519.57422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1438900 UPDECI: Nonbond update at step 1438920 UPDECI: Nonbond update at step 1438940 UPDECI: Nonbond update at step 1438960 UPDECI: Nonbond update at step 1438980 DYNA> 1439000 2878.00000 -3793.50033 2042.34550 -5835.84583 299.33159 DYNA PROP> 21.21053 -3773.82302 2100.60442 19.67731 437.32922 DYNA INTERN> 649.16944 926.73168 0.00000 405.82162 308.83637 DYNA EXTERN> -1873.63226 -3716.70953 0.00000 -2536.06316 0.00000 DYNA PRESS> 0.00000 -291.55281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2878.00000 -3794.23481 2025.42506 -5819.65987 296.85168 AVER PROP> 21.45443 -3774.52128 2084.56746 19.71353 2077.42875 AVER INTERN> 668.87582 935.85275 0.00000 391.05435 296.11128 AVER EXTERN> -1854.59171 -3716.83955 0.00000 -2540.12281 0.00000 AVER PRESS> 0.00000 -1384.95250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2878.00000 1.34988 23.83147 24.65085 3.49280 FLUC PROP> 0.25079 0.55775 23.01072 1.35677 681.39039 FLUC INTERN> 17.57977 21.53127 0.00000 11.73964 11.06853 FLUC EXTERN> 18.11450 16.47583 0.00000 7.94671 0.00000 FLUC PRESS> 0.00000 454.26026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.06948254E-03 -1.06948254E-03 E AT STEP 0 : -3773.9860 -3773.9860 CORR. COEFFICIENT : -0.55352903 -0.55352903 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1439000 2878.00000 -3793.50033 2042.34550 -5835.84583 299.33159 DYNA PROP> 21.21053 -3771.32322 2100.60442 22.17711 437.32922 DYNA INTERN> 649.16944 926.73168 0.00000 405.82162 308.83637 DYNA EXTERN> -1873.63226 -3716.70953 0.00000 -2536.06316 0.00000 DYNA PRESS> 0.00000 -291.55281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439000 UPDECI: Nonbond update at step 1439020 UPDECI: Nonbond update at step 1439040 UPDECI: Nonbond update at step 1439060 UPDECI: Nonbond update at step 1439080 DYNA> 1439100 2878.20000 -3794.13062 2018.46159 -5812.59221 295.83110 DYNA PROP> 21.23010 -3773.29694 2076.07020 20.83368 1480.55465 DYNA INTERN> 679.72134 951.20242 0.00000 358.19736 292.65177 DYNA EXTERN> -1848.17663 -3715.65239 0.00000 -2530.53607 0.00000 DYNA PRESS> 0.00000 -987.03644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439100 UPDECI: Nonbond update at step 1439120 UPDECI: Nonbond update at step 1439140 UPDECI: Nonbond update at step 1439160 UPDECI: Nonbond update at step 1439180 DYNA> 1439200 2878.40000 -3791.32124 2035.64832 -5826.96956 298.35003 DYNA PROP> 21.48598 -3772.04713 2095.09785 19.27411 2506.26055 DYNA INTERN> 672.19581 913.83241 0.00000 364.89379 301.44216 DYNA EXTERN> -1842.31244 -3727.77132 0.00000 -2509.24996 0.00000 DYNA PRESS> 0.00000 -1670.84037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1439200 2878.40000 -3791.32124 2035.64832 -5826.96956 298.35003 DYNA PROP> 21.48598 -3768.45746 2095.09785 22.86377 2506.26055 DYNA INTERN> 672.19581 913.83241 0.00000 364.89379 301.44216 DYNA EXTERN> -1842.31244 -3727.77132 0.00000 -2509.24996 0.00000 DYNA PRESS> 0.00000 -1670.84037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439200 UPDECI: Nonbond update at step 1439220 UPDECI: Nonbond update at step 1439240 UPDECI: Nonbond update at step 1439260 UPDECI: Nonbond update at step 1439280 DYNA> 1439300 2878.60000 -3792.95209 2034.43525 -5827.38734 298.17224 DYNA PROP> 21.02208 -3772.05589 2092.06083 20.89620 1928.24919 DYNA INTERN> 648.93311 964.13284 0.00000 376.68098 292.28999 DYNA EXTERN> -1879.40926 -3715.53156 0.00000 -2514.48343 0.00000 DYNA PRESS> 0.00000 -1285.49946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439300 UPDECI: Nonbond update at step 1439320 UPDECI: Nonbond update at step 1439340 UPDECI: Nonbond update at step 1439360 UPDECI: Nonbond update at step 1439380 DYNA> 1439400 2878.80000 -3793.37025 2070.70410 -5864.07435 303.48790 DYNA PROP> 21.19818 -3772.11789 2127.93561 21.25236 2734.41713 DYNA INTERN> 639.96522 913.26671 0.00000 381.01244 302.52449 DYNA EXTERN> -1879.40910 -3715.76875 0.00000 -2505.66537 0.00000 DYNA PRESS> 0.00000 -1822.94475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1439400 2878.80000 -3793.37025 2070.70410 -5864.07435 303.48790 DYNA PROP> 21.19818 -3775.86497 2127.93561 17.50527 2734.41713 DYNA INTERN> 639.96522 913.26671 0.00000 381.01244 302.52449 DYNA EXTERN> -1879.40910 -3715.76875 0.00000 -2505.66537 0.00000 DYNA PRESS> 0.00000 -1822.94475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439400 UPDECI: Nonbond update at step 1439420 UPDECI: Nonbond update at step 1439440 UPDECI: Nonbond update at step 1439460 UPDECI: Nonbond update at step 1439480 DYNA> 1439500 2879.00000 -3790.80710 2031.22319 -5822.03029 297.70147 DYNA PROP> 21.63689 -3772.31207 2091.18229 18.49503 1503.38083 DYNA INTERN> 702.09560 904.48052 0.00000 368.89304 312.31024 DYNA EXTERN> -1892.99194 -3703.99039 0.00000 -2512.82736 0.00000 DYNA PRESS> 0.00000 -1002.25389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439500 UPDECI: Nonbond update at step 1439520 UPDECI: Nonbond update at step 1439540 UPDECI: Nonbond update at step 1439560 UPDECI: Nonbond update at step 1439580 DYNA> 1439600 2879.20000 -3791.75870 2029.02293 -5820.78163 297.37900 DYNA PROP> 21.43877 -3772.12462 2088.15739 19.63408 1527.39232 DYNA INTERN> 682.38783 920.10889 0.00000 373.35815 295.60533 DYNA EXTERN> -1856.53969 -3721.73816 0.00000 -2513.96397 0.00000 DYNA PRESS> 0.00000 -1018.26155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1439600 2879.20000 -3791.75870 2029.02293 -5820.78163 297.37900 DYNA PROP> 21.43877 -3767.22395 2088.15739 24.53475 1527.39232 DYNA INTERN> 682.38783 920.10889 0.00000 373.35815 295.60533 DYNA EXTERN> -1856.53969 -3721.73816 0.00000 -2513.96397 0.00000 DYNA PRESS> 0.00000 -1018.26155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439600 UPDECI: Nonbond update at step 1439620 UPDECI: Nonbond update at step 1439640 UPDECI: Nonbond update at step 1439660 UPDECI: Nonbond update at step 1439680 DYNA> 1439700 2879.40000 -3791.44273 2032.04533 -5823.48806 297.82197 DYNA PROP> 21.34948 -3772.22689 2090.97933 19.21585 1919.42437 DYNA INTERN> 666.94837 919.48594 0.00000 402.59212 302.15642 DYNA EXTERN> -1854.14125 -3750.00179 0.00000 -2510.52788 0.00000 DYNA PRESS> 0.00000 -1279.61625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439700 UPDECI: Nonbond update at step 1439720 UPDECI: Nonbond update at step 1439740 UPDECI: Nonbond update at step 1439760 UPDECI: Nonbond update at step 1439780 DYNA> 1439800 2879.60000 -3792.03883 2027.01158 -5819.05041 297.08421 DYNA PROP> 21.42295 -3771.71436 2085.40097 20.32447 1804.39958 DYNA INTERN> 676.90113 934.10401 0.00000 365.97926 323.48544 DYNA EXTERN> -1902.84031 -3696.16145 0.00000 -2520.51848 0.00000 DYNA PRESS> 0.00000 -1202.93305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1439800 2879.60000 -3792.03883 2027.01158 -5819.05041 297.08421 DYNA PROP> 21.42295 -3779.66021 2085.40097 12.37862 1804.39958 DYNA INTERN> 676.90113 934.10401 0.00000 365.97926 323.48544 DYNA EXTERN> -1902.84031 -3696.16145 0.00000 -2520.51848 0.00000 DYNA PRESS> 0.00000 -1202.93305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439800 UPDECI: Nonbond update at step 1439820 UPDECI: Nonbond update at step 1439840 UPDECI: Nonbond update at step 1439860 UPDECI: Nonbond update at step 1439880 DYNA> 1439900 2879.80000 -3792.26205 2034.53665 -5826.79870 298.18710 DYNA PROP> 21.14774 -3771.95269 2092.81593 20.30936 1538.79713 DYNA INTERN> 671.29634 953.22509 0.00000 371.77088 312.01276 DYNA EXTERN> -1881.35185 -3723.88180 0.00000 -2529.87013 0.00000 DYNA PRESS> 0.00000 -1025.86475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1439900 UPDECI: Nonbond update at step 1439920 UPDECI: Nonbond update at step 1439940 UPDECI: Nonbond update at step 1439960 UPDECI: Nonbond update at step 1439980 DYNA> 1440000 2880.00000 -3793.27762 2048.34878 -5841.62640 300.21144 DYNA PROP> 21.18223 -3772.42669 2106.32248 20.85092 2993.11865 DYNA INTERN> 671.56073 977.52005 0.00000 362.59771 302.47623 DYNA EXTERN> -1894.12339 -3726.37492 0.00000 -2535.28281 0.00000 DYNA PRESS> 0.00000 -1995.41243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2880.00000 -3791.95175 2030.17878 -5822.13053 297.54840 AVER PROP> 21.41123 -3772.33440 2089.03963 19.61735 2053.60824 AVER INTERN> 673.20887 933.47043 0.00000 375.44705 305.21195 AVER EXTERN> -1870.88875 -3719.70067 0.00000 -2518.87942 0.00000 AVER PRESS> 0.00000 -1369.07216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2880.00000 1.06569 22.84454 23.52471 3.34816 FLUC PROP> 0.20202 0.58436 22.26631 1.01769 816.40504 FLUC INTERN> 17.82764 20.69875 0.00000 12.33187 13.49288 FLUC EXTERN> 19.46077 15.38117 0.00000 9.64375 0.00000 FLUC PRESS> 0.00000 544.27003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.04259873E-03 1.04259873E-03 E AT STEP 0 : -3772.8562 -3772.8562 CORR. COEFFICIENT : 0.51504999 0.51504999 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1440000 2880.00000 -3793.27762 2048.34878 -5841.62640 300.21144 DYNA PROP> 21.18223 -3780.05261 2106.32248 13.22500 2993.11865 DYNA INTERN> 671.56073 977.52005 0.00000 362.59771 302.47623 DYNA EXTERN> -1894.12339 -3726.37492 0.00000 -2535.28281 0.00000 DYNA PRESS> 0.00000 -1995.41243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440000 UPDECI: Nonbond update at step 1440020 UPDECI: Nonbond update at step 1440040 UPDECI: Nonbond update at step 1440060 UPDECI: Nonbond update at step 1440080 DYNA> 1440100 2880.20000 -3792.36694 2009.73851 -5802.10545 294.55262 DYNA PROP> 21.77016 -3773.58373 2070.10564 18.78320 1651.94169 DYNA INTERN> 685.07568 938.40893 0.00000 375.40604 316.54664 DYNA EXTERN> -1851.34260 -3724.62258 0.00000 -2541.57756 0.00000 DYNA PRESS> 0.00000 -1101.29446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440100 UPDECI: Nonbond update at step 1440120 UPDECI: Nonbond update at step 1440140 UPDECI: Nonbond update at step 1440160 UPDECI: Nonbond update at step 1440180 DYNA> 1440200 2880.40000 -3796.17255 2041.74928 -5837.92183 299.24420 DYNA PROP> 21.26138 -3774.35002 2099.38208 21.82253 1993.05343 DYNA INTERN> 681.53805 925.67613 0.00000 351.61969 279.99993 DYNA EXTERN> -1849.15395 -3692.81438 0.00000 -2534.78730 0.00000 DYNA PRESS> 0.00000 -1328.70229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1440200 2880.40000 -3796.17255 2041.74928 -5837.92183 299.24420 DYNA PROP> 21.26138 -3779.14234 2099.38208 17.03021 1993.05343 DYNA INTERN> 681.53805 925.67613 0.00000 351.61969 279.99993 DYNA EXTERN> -1849.15395 -3692.81438 0.00000 -2534.78730 0.00000 DYNA PRESS> 0.00000 -1328.70229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440200 UPDECI: Nonbond update at step 1440220 UPDECI: Nonbond update at step 1440240 UPDECI: Nonbond update at step 1440260 UPDECI: Nonbond update at step 1440280 DYNA> 1440300 2880.60000 -3793.15092 2018.42686 -5811.57778 295.82601 DYNA PROP> 21.51002 -3773.58924 2077.86150 19.56168 1306.75501 DYNA INTERN> 682.88064 944.52354 0.00000 366.84205 296.47395 DYNA EXTERN> -1845.31315 -3725.01765 0.00000 -2531.96717 0.00000 DYNA PRESS> 0.00000 -871.17001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440300 UPDECI: Nonbond update at step 1440320 UPDECI: Nonbond update at step 1440340 UPDECI: Nonbond update at step 1440360 UPDECI: Nonbond update at step 1440380 DYNA> 1440400 2880.80000 -3791.00868 2000.91359 -5791.92227 293.25922 DYNA PROP> 21.96350 -3773.12640 2061.63629 17.88228 1801.40887 DYNA INTERN> 709.37253 922.71623 0.00000 405.26539 293.99201 DYNA EXTERN> -1851.92663 -3742.51521 0.00000 -2528.82658 0.00000 DYNA PRESS> 0.00000 -1200.93924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1440400 2880.80000 -3791.00868 2000.91359 -5791.92227 293.25922 DYNA PROP> 21.96350 -3774.78671 2061.63629 16.22197 1801.40887 DYNA INTERN> 709.37253 922.71623 0.00000 405.26539 293.99201 DYNA EXTERN> -1851.92663 -3742.51521 0.00000 -2528.82658 0.00000 DYNA PRESS> 0.00000 -1200.93924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440400 UPDECI: Nonbond update at step 1440420 UPDECI: Nonbond update at step 1440440 UPDECI: Nonbond update at step 1440460 UPDECI: Nonbond update at step 1440480 DYNA> 1440500 2881.00000 -3793.04066 2043.07407 -5836.11473 299.43837 DYNA PROP> 21.36812 -3772.75965 2101.28308 20.28101 2441.28305 DYNA INTERN> 692.88417 913.26607 0.00000 403.90911 295.27566 DYNA EXTERN> -1886.73252 -3731.08820 0.00000 -2523.62904 0.00000 DYNA PRESS> 0.00000 -1627.52203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440500 UPDECI: Nonbond update at step 1440520 UPDECI: Nonbond update at step 1440540 UPDECI: Nonbond update at step 1440560 UPDECI: Nonbond update at step 1440580 DYNA> 1440600 2881.20000 -3789.49075 2006.40760 -5795.89835 294.06443 DYNA PROP> 21.70489 -3771.81310 2067.24272 17.67766 1502.12734 DYNA INTERN> 695.32017 949.46753 0.00000 404.86503 296.56126 DYNA EXTERN> -1875.52415 -3747.63559 0.00000 -2518.95261 0.00000 DYNA PRESS> 0.00000 -1001.41823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1440600 2881.20000 -3789.49075 2006.40760 -5795.89835 294.06443 DYNA PROP> 21.70489 -3771.97058 2067.24272 17.52017 1502.12734 DYNA INTERN> 695.32017 949.46753 0.00000 404.86503 296.56126 DYNA EXTERN> -1875.52415 -3747.63559 0.00000 -2518.95261 0.00000 DYNA PRESS> 0.00000 -1001.41823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440600 UPDECI: Nonbond update at step 1440620 UPDECI: Nonbond update at step 1440640 UPDECI: Nonbond update at step 1440660 UPDECI: Nonbond update at step 1440680 DYNA> 1440700 2881.40000 -3793.03352 2019.54094 -5812.57446 295.98929 DYNA PROP> 21.09848 -3771.94226 2077.80286 21.09126 1829.90875 DYNA INTERN> 676.19404 946.59177 0.00000 376.84630 316.80927 DYNA EXTERN> -1877.19313 -3725.00738 0.00000 -2526.81533 0.00000 DYNA PRESS> 0.00000 -1219.93916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440700 UPDECI: Nonbond update at step 1440720 UPDECI: Nonbond update at step 1440740 UPDECI: Nonbond update at step 1440760 UPDECI: Nonbond update at step 1440780 DYNA> 1440800 2881.60000 -3791.58222 2026.73916 -5818.32138 297.04428 DYNA PROP> 21.40260 -3772.47527 2086.15119 19.10695 376.89580 DYNA INTERN> 669.89888 938.06861 0.00000 389.03795 289.36176 DYNA EXTERN> -1874.66744 -3704.33185 0.00000 -2525.68928 0.00000 DYNA PRESS> 0.00000 -251.26387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1440800 2881.60000 -3791.58222 2026.73916 -5818.32138 297.04428 DYNA PROP> 21.40260 -3772.60625 2086.15119 18.97596 376.89580 DYNA INTERN> 669.89888 938.06861 0.00000 389.03795 289.36176 DYNA EXTERN> -1874.66744 -3704.33185 0.00000 -2525.68928 0.00000 DYNA PRESS> 0.00000 -251.26387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440800 UPDECI: Nonbond update at step 1440820 UPDECI: Nonbond update at step 1440840 UPDECI: Nonbond update at step 1440860 UPDECI: Nonbond update at step 1440880 DYNA> 1440900 2881.80000 -3792.49650 2035.31440 -5827.81090 298.30109 DYNA PROP> 21.07609 -3772.87516 2093.98100 19.62134 1428.04292 DYNA INTERN> 642.36748 956.84011 0.00000 392.76068 310.54046 DYNA EXTERN> -1901.83720 -3701.52673 0.00000 -2526.95570 0.00000 DYNA PRESS> 0.00000 -952.02861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1440900 UPDECI: Nonbond update at step 1440920 UPDECI: Nonbond update at step 1440940 UPDECI: Nonbond update at step 1440960 UPDECI: Nonbond update at step 1440980 DYNA> 1441000 2882.00000 -3790.89867 2010.77512 -5801.67379 294.70455 DYNA PROP> 21.69187 -3773.33149 2071.34627 17.56717 3126.43350 DYNA INTERN> 701.69939 930.13665 0.00000 395.89553 303.02960 DYNA EXTERN> -1867.64154 -3737.48378 0.00000 -2527.30963 0.00000 DYNA PRESS> 0.00000 -2084.28900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2882.00000 -3792.60577 2029.71530 -5822.32107 297.48047 AVER PROP> 21.41417 -3772.88275 2088.88779 19.72302 2133.73523 AVER INTERN> 674.61959 938.95749 0.00000 384.48430 301.59044 AVER EXTERN> -1869.19080 -3723.22792 0.00000 -2529.55417 0.00000 AVER PRESS> 0.00000 -1422.49016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2882.00000 1.36727 25.12013 25.83371 3.68167 FLUC PROP> 0.24186 0.77897 24.41628 1.21257 771.72410 FLUC INTERN> 18.21335 20.42037 0.00000 14.19393 12.58195 FLUC EXTERN> 18.43284 16.97342 0.00000 7.29608 0.00000 FLUC PRESS> 0.00000 514.48273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.41480533E-03 1.41480533E-03 E AT STEP 0 : -3773.5909 -3773.5909 CORR. COEFFICIENT : 0.52430417 0.52430417 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1441000 2882.00000 -3790.89867 2010.77512 -5801.67379 294.70455 DYNA PROP> 21.69187 -3775.26020 2071.34627 15.63847 3126.43350 DYNA INTERN> 701.69939 930.13665 0.00000 395.89553 303.02960 DYNA EXTERN> -1867.64154 -3737.48378 0.00000 -2527.30963 0.00000 DYNA PRESS> 0.00000 -2084.28900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441000 UPDECI: Nonbond update at step 1441020 UPDECI: Nonbond update at step 1441040 UPDECI: Nonbond update at step 1441060 UPDECI: Nonbond update at step 1441080 DYNA> 1441100 2882.20000 -3791.66454 2021.14544 -5812.80998 296.22445 DYNA PROP> 21.35380 -3772.15514 2080.23290 19.50940 2694.55599 DYNA INTERN> 691.56048 929.31398 0.00000 388.53367 296.78417 DYNA EXTERN> -1876.46611 -3728.64569 0.00000 -2513.89047 0.00000 DYNA PRESS> 0.00000 -1796.37066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441100 UPDECI: Nonbond update at step 1441120 UPDECI: Nonbond update at step 1441140 UPDECI: Nonbond update at step 1441160 UPDECI: Nonbond update at step 1441180 DYNA> 1441200 2882.40000 -3792.13646 2049.41134 -5841.54779 300.36718 DYNA PROP> 20.98144 -3771.25786 2106.94756 20.87859 1363.79148 DYNA INTERN> 623.54114 952.78705 0.00000 388.38901 308.88491 DYNA EXTERN> -1871.80854 -3722.80705 0.00000 -2520.53433 0.00000 DYNA PRESS> 0.00000 -909.19432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1441200 2882.40000 -3792.13646 2049.41134 -5841.54779 300.36718 DYNA PROP> 20.98144 -3777.74443 2106.94756 14.39203 1363.79148 DYNA INTERN> 623.54114 952.78705 0.00000 388.38901 308.88491 DYNA EXTERN> -1871.80854 -3722.80705 0.00000 -2520.53433 0.00000 DYNA PRESS> 0.00000 -909.19432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441200 UPDECI: Nonbond update at step 1441220 UPDECI: Nonbond update at step 1441240 UPDECI: Nonbond update at step 1441260 UPDECI: Nonbond update at step 1441280 DYNA> 1441300 2882.60000 -3788.02890 1982.97992 -5771.00882 290.63081 DYNA PROP> 21.62005 -3771.25712 2044.05704 16.77178 1346.46477 DYNA INTERN> 659.31491 980.67124 0.00000 369.72685 325.04519 DYNA EXTERN> -1877.30307 -3697.44104 0.00000 -2531.02290 0.00000 DYNA PRESS> 0.00000 -897.64318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441300 UPDECI: Nonbond update at step 1441320 UPDECI: Nonbond update at step 1441340 UPDECI: Nonbond update at step 1441360 UPDECI: Nonbond update at step 1441380 DYNA> 1441400 2882.80000 -3790.70983 2018.35109 -5809.06091 295.81490 DYNA PROP> 21.04539 -3770.16985 2076.02336 20.53997 1055.42718 DYNA INTERN> 647.95784 929.40914 0.00000 395.24073 300.33648 DYNA EXTERN> -1864.09490 -3700.98258 0.00000 -2516.92762 0.00000 DYNA PRESS> 0.00000 -703.61812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1441400 2882.80000 -3790.70983 2018.35109 -5809.06091 295.81490 DYNA PROP> 21.04539 -3770.25666 2076.02336 20.45317 1055.42718 DYNA INTERN> 647.95784 929.40914 0.00000 395.24073 300.33648 DYNA EXTERN> -1864.09490 -3700.98258 0.00000 -2516.92762 0.00000 DYNA PRESS> 0.00000 -703.61812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441400 UPDECI: Nonbond update at step 1441420 UPDECI: Nonbond update at step 1441440 UPDECI: Nonbond update at step 1441460 UPDECI: Nonbond update at step 1441480 DYNA> 1441500 2883.00000 -3787.57924 2015.86077 -5803.44001 295.44992 DYNA PROP> 21.45008 -3769.56881 2076.01039 18.01043 3060.01554 DYNA INTERN> 665.21485 940.41822 0.00000 406.80367 300.68628 DYNA EXTERN> -1901.37587 -3708.71634 0.00000 -2506.47083 0.00000 DYNA PRESS> 0.00000 -2040.01036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441500 UPDECI: Nonbond update at step 1441520 UPDECI: Nonbond update at step 1441540 UPDECI: Nonbond update at step 1441560 UPDECI: Nonbond update at step 1441580 DYNA> 1441600 2883.20000 -3789.22197 2051.74818 -5840.97016 300.70967 DYNA PROP> 21.29996 -3769.29174 2110.71615 19.93023 1406.29029 DYNA INTERN> 658.84446 907.12480 0.00000 379.60640 289.86117 DYNA EXTERN> -1849.73169 -3730.76906 0.00000 -2495.90624 0.00000 DYNA PRESS> 0.00000 -937.52686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1441600 2883.20000 -3789.22197 2051.74818 -5840.97016 300.70967 DYNA PROP> 21.29996 -3767.83185 2110.71615 21.39012 1406.29029 DYNA INTERN> 658.84446 907.12480 0.00000 379.60640 289.86117 DYNA EXTERN> -1849.73169 -3730.76906 0.00000 -2495.90624 0.00000 DYNA PRESS> 0.00000 -937.52686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441600 UPDECI: Nonbond update at step 1441620 UPDECI: Nonbond update at step 1441640 UPDECI: Nonbond update at step 1441660 UPDECI: Nonbond update at step 1441680 DYNA> 1441700 2883.40000 -3788.20245 2017.38672 -5805.58918 295.67356 DYNA PROP> 21.49692 -3769.76623 2077.62801 18.43622 2586.54091 DYNA INTERN> 650.92030 941.29037 0.00000 392.75768 321.84421 DYNA EXTERN> -1884.85407 -3703.72322 0.00000 -2523.82446 0.00000 DYNA PRESS> 0.00000 -1724.36060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441700 UPDECI: Nonbond update at step 1441720 UPDECI: Nonbond update at step 1441740 UPDECI: Nonbond update at step 1441760 UPDECI: Nonbond update at step 1441780 DYNA> 1441800 2883.60000 -3787.73723 2026.90853 -5814.64576 297.06910 DYNA PROP> 21.41707 -3769.68583 2086.75741 18.05140 2845.02102 DYNA INTERN> 675.10461 920.95279 0.00000 372.49024 299.90825 DYNA EXTERN> -1887.24267 -3673.89020 0.00000 -2521.96879 0.00000 DYNA PRESS> 0.00000 -1896.68068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1441800 2883.60000 -3787.73723 2026.90853 -5814.64576 297.06910 DYNA PROP> 21.41707 -3767.40037 2086.75741 20.33686 2845.02102 DYNA INTERN> 675.10461 920.95279 0.00000 372.49024 299.90825 DYNA EXTERN> -1887.24267 -3673.89020 0.00000 -2521.96879 0.00000 DYNA PRESS> 0.00000 -1896.68068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441800 UPDECI: Nonbond update at step 1441820 UPDECI: Nonbond update at step 1441840 UPDECI: Nonbond update at step 1441860 UPDECI: Nonbond update at step 1441880 DYNA> 1441900 2883.80000 -3789.91509 2055.98949 -5845.90459 301.33129 DYNA PROP> 21.34564 -3769.70390 2114.40129 20.21119 2078.09081 DYNA INTERN> 649.11143 977.84760 0.00000 375.63900 284.82992 DYNA EXTERN> -1888.48838 -3721.36874 0.00000 -2523.47542 0.00000 DYNA PRESS> 0.00000 -1385.39387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1441900 UPDECI: Nonbond update at step 1441920 UPDECI: Nonbond update at step 1441940 UPDECI: Nonbond update at step 1441960 UPDECI: Nonbond update at step 1441980 DYNA> 1442000 2884.00000 -3789.85060 2038.86306 -5828.71365 298.82119 DYNA PROP> 21.22517 -3770.40773 2097.46357 19.44287 2901.73830 DYNA INTERN> 670.06992 941.36699 0.00000 386.45552 301.75538 DYNA EXTERN> -1873.29945 -3727.76142 0.00000 -2527.30060 0.00000 DYNA PRESS> 0.00000 -1934.49220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2884.00000 -3789.99325 2027.52560 -5817.51885 297.15954 AVER PROP> 21.29453 -3770.39395 2086.32305 19.59930 2050.41380 AVER INTERN> 666.28633 936.25709 0.00000 388.15155 302.77489 AVER EXTERN> -1875.37660 -3717.90366 0.00000 -2517.70845 0.00000 AVER PRESS> 0.00000 -1366.94253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2884.00000 1.50462 25.42789 26.29048 3.72678 FLUC PROP> 0.22047 1.06437 24.77499 1.15193 772.52557 FLUC INTERN> 17.56569 22.16750 0.00000 11.68199 12.30778 FLUC EXTERN> 20.55262 24.98113 0.00000 10.15173 0.00000 FLUC PRESS> 0.00000 515.01705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.88020884E-03 2.88020884E-03 E AT STEP 0 : -3771.8355 -3771.8355 CORR. COEFFICIENT : 0.78116055 0.78116055 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1442000 2884.00000 -3789.85060 2038.86306 -5828.71365 298.82119 DYNA PROP> 21.22517 -3775.33922 2097.46357 14.51138 2901.73830 DYNA INTERN> 670.06992 941.36699 0.00000 386.45552 301.75538 DYNA EXTERN> -1873.29945 -3727.76142 0.00000 -2527.30060 0.00000 DYNA PRESS> 0.00000 -1934.49220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442000 UPDECI: Nonbond update at step 1442020 UPDECI: Nonbond update at step 1442040 UPDECI: Nonbond update at step 1442060 UPDECI: Nonbond update at step 1442080 DYNA> 1442100 2884.20000 -3789.61512 2006.28608 -5795.90119 294.04662 DYNA PROP> 21.25517 -3769.60327 2064.76392 20.01185 2718.74177 DYNA INTERN> 666.17670 972.10915 0.00000 385.56979 296.60041 DYNA EXTERN> -1845.98772 -3751.52993 0.00000 -2518.83959 0.00000 DYNA PRESS> 0.00000 -1812.49452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442100 UPDECI: Nonbond update at step 1442120 UPDECI: Nonbond update at step 1442140 UPDECI: Nonbond update at step 1442160 UPDECI: Nonbond update at step 1442180 DYNA> 1442200 2884.40000 -3788.72418 2033.21611 -5821.94029 297.99356 DYNA PROP> 21.45770 -3769.88622 2092.33217 18.83796 1589.19832 DYNA INTERN> 689.55035 941.68880 0.00000 368.74361 291.22540 DYNA EXTERN> -1874.50778 -3721.63326 0.00000 -2517.00742 0.00000 DYNA PRESS> 0.00000 -1059.46555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1442200 2884.40000 -3788.72418 2033.21611 -5821.94029 297.99356 DYNA PROP> 21.45770 -3766.56830 2092.33217 22.15589 1589.19832 DYNA INTERN> 689.55035 941.68880 0.00000 368.74361 291.22540 DYNA EXTERN> -1874.50778 -3721.63326 0.00000 -2517.00742 0.00000 DYNA PRESS> 0.00000 -1059.46555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442200 UPDECI: Nonbond update at step 1442220 UPDECI: Nonbond update at step 1442240 UPDECI: Nonbond update at step 1442260 UPDECI: Nonbond update at step 1442280 DYNA> 1442300 2884.60000 -3790.10404 2039.08601 -5829.19005 298.85387 DYNA PROP> 21.10595 -3769.72255 2097.13284 20.38149 1186.47049 DYNA INTERN> 652.55033 935.70913 0.00000 392.45132 293.27574 DYNA EXTERN> -1843.01350 -3753.45835 0.00000 -2506.70472 0.00000 DYNA PRESS> 0.00000 -790.98033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442300 UPDECI: Nonbond update at step 1442320 UPDECI: Nonbond update at step 1442340 UPDECI: Nonbond update at step 1442360 UPDECI: Nonbond update at step 1442380 DYNA> 1442400 2884.80000 -3789.51799 2029.96050 -5819.47849 297.51641 DYNA PROP> 21.32763 -3769.42765 2088.76150 20.09034 3613.81005 DYNA INTERN> 685.94460 930.83712 0.00000 380.23528 294.92114 DYNA EXTERN> -1881.40865 -3705.09944 0.00000 -2524.90855 0.00000 DYNA PRESS> 0.00000 -2409.20670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1442400 2884.80000 -3789.51799 2029.96050 -5819.47849 297.51641 DYNA PROP> 21.32763 -3768.36026 2088.76150 21.15773 3613.81005 DYNA INTERN> 685.94460 930.83712 0.00000 380.23528 294.92114 DYNA EXTERN> -1881.40865 -3705.09944 0.00000 -2524.90855 0.00000 DYNA PRESS> 0.00000 -2409.20670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442400 UPDECI: Nonbond update at step 1442420 UPDECI: Nonbond update at step 1442440 UPDECI: Nonbond update at step 1442460 UPDECI: Nonbond update at step 1442480 DYNA> 1442500 2885.00000 -3789.21930 2023.75165 -5812.97095 296.60642 DYNA PROP> 21.51418 -3770.18690 2083.28642 19.03240 890.30371 DYNA INTERN> 655.47302 959.74902 0.00000 367.12654 284.58635 DYNA EXTERN> -1827.41022 -3726.75703 0.00000 -2525.73863 0.00000 DYNA PRESS> 0.00000 -593.53581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442500 UPDECI: Nonbond update at step 1442520 UPDECI: Nonbond update at step 1442540 UPDECI: Nonbond update at step 1442560 UPDECI: Nonbond update at step 1442580 DYNA> 1442600 2885.20000 -3789.29518 2072.58114 -5861.87632 303.76300 DYNA PROP> 21.32677 -3769.98794 2131.33819 19.30724 2923.74618 DYNA INTERN> 669.66404 928.07445 0.00000 384.13479 311.69324 DYNA EXTERN> -1905.24011 -3729.43666 0.00000 -2520.76606 0.00000 DYNA PRESS> 0.00000 -1949.16412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1442600 2885.20000 -3789.29518 2072.58114 -5861.87632 303.76300 DYNA PROP> 21.32677 -3775.13425 2131.33819 14.16093 2923.74618 DYNA INTERN> 669.66404 928.07445 0.00000 384.13479 311.69324 DYNA EXTERN> -1905.24011 -3729.43666 0.00000 -2520.76606 0.00000 DYNA PRESS> 0.00000 -1949.16412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442600 UPDECI: Nonbond update at step 1442620 UPDECI: Nonbond update at step 1442640 UPDECI: Nonbond update at step 1442660 UPDECI: Nonbond update at step 1442680 DYNA> 1442700 2885.40000 -3787.86792 2033.44031 -5821.30823 298.02642 DYNA PROP> 21.53976 -3769.71600 2093.64304 18.15192 2749.98286 DYNA INTERN> 685.27095 929.72281 0.00000 367.62066 312.89641 DYNA EXTERN> -1899.36885 -3695.20256 0.00000 -2522.24764 0.00000 DYNA PRESS> 0.00000 -1833.32190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442700 UPDECI: Nonbond update at step 1442720 UPDECI: Nonbond update at step 1442740 UPDECI: Nonbond update at step 1442760 UPDECI: Nonbond update at step 1442780 DYNA> 1442800 2885.60000 -3789.34595 2022.47428 -5811.82023 296.41921 DYNA PROP> 21.54396 -3769.94244 2082.10349 19.40351 777.48652 DYNA INTERN> 677.14980 946.18985 0.00000 381.72532 308.92784 DYNA EXTERN> -1846.53687 -3749.29648 0.00000 -2529.97969 0.00000 DYNA PRESS> 0.00000 -518.32435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1442800 2885.60000 -3789.34595 2022.47428 -5811.82023 296.41921 DYNA PROP> 21.54396 -3770.74482 2082.10349 18.60113 777.48652 DYNA INTERN> 677.14980 946.18985 0.00000 381.72532 308.92784 DYNA EXTERN> -1846.53687 -3749.29648 0.00000 -2529.97969 0.00000 DYNA PRESS> 0.00000 -518.32435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442800 UPDECI: Nonbond update at step 1442820 UPDECI: Nonbond update at step 1442840 UPDECI: Nonbond update at step 1442860 UPDECI: Nonbond update at step 1442880 DYNA> 1442900 2885.80000 -3790.98113 2033.54266 -5824.52379 298.04142 DYNA PROP> 21.09026 -3769.44647 2090.93067 21.53465 1511.97689 DYNA INTERN> 662.45059 943.15971 0.00000 402.00485 308.32110 DYNA EXTERN> -1893.46163 -3714.30564 0.00000 -2532.69277 0.00000 DYNA PRESS> 0.00000 -1007.98460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1442900 UPDECI: Nonbond update at step 1442920 UPDECI: Nonbond update at step 1442940 UPDECI: Nonbond update at step 1442960 UPDECI: Nonbond update at step 1442980 DYNA> 1443000 2886.00000 -3789.84785 2036.33963 -5826.18748 298.45135 DYNA PROP> 21.47565 -3769.79363 2095.67412 20.05421 1941.43264 DYNA INTERN> 673.26210 929.32354 0.00000 381.16393 288.67834 DYNA EXTERN> -1835.24471 -3736.83276 0.00000 -2526.53793 0.00000 DYNA PRESS> 0.00000 -1294.28843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2886.00000 -3789.33438 2036.97842 -5826.31280 298.54497 AVER PROP> 21.35635 -3769.69969 2095.87829 19.63469 2035.72455 AVER INTERN> 670.56377 937.64398 0.00000 385.20734 301.43424 AVER EXTERN> -1872.19065 -3727.01061 0.00000 -2521.96086 0.00000 AVER PRESS> 0.00000 -1357.14970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2886.00000 1.29945 26.85890 27.66327 3.93651 FLUC PROP> 0.26324 0.28430 26.02059 1.39426 740.16643 FLUC INTERN> 18.41648 21.57136 0.00000 11.80948 12.47212 FLUC EXTERN> 20.12697 18.56937 0.00000 6.92983 0.00000 FLUC PRESS> 0.00000 493.44428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.59461826E-05 -3.59461826E-05 E AT STEP 0 : -3769.6817 -3769.6817 CORR. COEFFICIENT : -3.64990318E-02 -3.64990318E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1443000 2886.00000 -3789.84785 2036.33963 -5826.18748 298.45135 DYNA PROP> 21.47565 -3770.15663 2095.67412 19.69122 1941.43264 DYNA INTERN> 673.26210 929.32354 0.00000 381.16393 288.67834 DYNA EXTERN> -1835.24471 -3736.83276 0.00000 -2526.53793 0.00000 DYNA PRESS> 0.00000 -1294.28843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443000 UPDECI: Nonbond update at step 1443020 UPDECI: Nonbond update at step 1443040 UPDECI: Nonbond update at step 1443060 UPDECI: Nonbond update at step 1443080 DYNA> 1443100 2886.20000 -3789.77408 2060.46465 -5850.23873 301.98718 DYNA PROP> 21.51958 -3770.35259 2120.08123 19.42149 2011.50916 DYNA INTERN> 699.48852 899.44824 0.00000 383.59175 296.19458 DYNA EXTERN> -1901.14858 -3681.59909 0.00000 -2546.21415 0.00000 DYNA PRESS> 0.00000 -1341.00610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443100 UPDECI: Nonbond update at step 1443120 UPDECI: Nonbond update at step 1443140 UPDECI: Nonbond update at step 1443160 UPDECI: Nonbond update at step 1443180 DYNA> 1443200 2886.40000 -3788.27616 1996.46274 -5784.73890 292.60689 DYNA PROP> 21.66984 -3770.80116 2057.70993 17.47500 1803.58606 DYNA INTERN> 682.00779 963.39076 0.00000 379.54194 279.34005 DYNA EXTERN> -1852.76287 -3692.59311 0.00000 -2543.66344 0.00000 DYNA PRESS> 0.00000 -1202.39071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1443200 2886.40000 -3788.27616 1996.46274 -5784.73890 292.60689 DYNA PROP> 21.66984 -3769.58254 2057.70993 18.69362 1803.58606 DYNA INTERN> 682.00779 963.39076 0.00000 379.54194 279.34005 DYNA EXTERN> -1852.76287 -3692.59311 0.00000 -2543.66344 0.00000 DYNA PRESS> 0.00000 -1202.39071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443200 UPDECI: Nonbond update at step 1443220 UPDECI: Nonbond update at step 1443240 UPDECI: Nonbond update at step 1443260 UPDECI: Nonbond update at step 1443280 DYNA> 1443300 2886.60000 -3789.97969 2015.72428 -5805.70397 295.42991 DYNA PROP> 21.32669 -3769.88729 2074.11301 20.09240 2130.78785 DYNA INTERN> 675.66416 929.72364 0.00000 387.33956 297.99599 DYNA EXTERN> -1849.14717 -3716.94840 0.00000 -2530.33175 0.00000 DYNA PRESS> 0.00000 -1420.52523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443300 UPDECI: Nonbond update at step 1443320 UPDECI: Nonbond update at step 1443340 UPDECI: Nonbond update at step 1443360 UPDECI: Nonbond update at step 1443380 DYNA> 1443400 2886.80000 -3787.46404 2016.59105 -5804.05508 295.55695 DYNA PROP> 21.85872 -3769.95357 2077.82662 17.51047 2491.71606 DYNA INTERN> 697.64080 965.08300 0.00000 366.01933 305.65125 DYNA EXTERN> -1903.36754 -3714.40203 0.00000 -2520.67989 0.00000 DYNA PRESS> 0.00000 -1661.14404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1443400 2886.80000 -3787.46404 2016.59105 -5804.05508 295.55695 DYNA PROP> 21.85872 -3766.97201 2077.82662 20.49203 2491.71606 DYNA INTERN> 697.64080 965.08300 0.00000 366.01933 305.65125 DYNA EXTERN> -1903.36754 -3714.40203 0.00000 -2520.67989 0.00000 DYNA PRESS> 0.00000 -1661.14404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443400 UPDECI: Nonbond update at step 1443420 UPDECI: Nonbond update at step 1443440 UPDECI: Nonbond update at step 1443460 UPDECI: Nonbond update at step 1443480 DYNA> 1443500 2887.00000 -3790.77815 2073.55888 -5864.33703 303.90630 DYNA PROP> 21.14516 -3769.86959 2131.66915 20.90856 1590.55774 DYNA INTERN> 662.77556 929.89314 0.00000 358.20669 287.78606 DYNA EXTERN> -1856.03627 -3727.30358 0.00000 -2519.65863 0.00000 DYNA PRESS> 0.00000 -1060.37183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443500 UPDECI: Nonbond update at step 1443520 UPDECI: Nonbond update at step 1443540 UPDECI: Nonbond update at step 1443560 UPDECI: Nonbond update at step 1443580 DYNA> 1443600 2887.20000 -3789.23576 2043.31800 -5832.55376 299.47412 DYNA PROP> 21.30540 -3769.05998 2102.01859 20.17578 1837.42231 DYNA INTERN> 663.99599 940.78117 0.00000 390.35723 307.99411 DYNA EXTERN> -1878.87621 -3726.77302 0.00000 -2530.03302 0.00000 DYNA PRESS> 0.00000 -1224.94821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1443600 2887.20000 -3789.23576 2043.31800 -5832.55376 299.47412 DYNA PROP> 21.30540 -3768.96989 2102.01859 20.26587 1837.42231 DYNA INTERN> 663.99599 940.78117 0.00000 390.35723 307.99411 DYNA EXTERN> -1878.87621 -3726.77302 0.00000 -2530.03302 0.00000 DYNA PRESS> 0.00000 -1224.94821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443600 UPDECI: Nonbond update at step 1443620 UPDECI: Nonbond update at step 1443640 UPDECI: Nonbond update at step 1443660 UPDECI: Nonbond update at step 1443680 DYNA> 1443700 2887.40000 -3787.66193 2027.06724 -5814.72917 297.09236 DYNA PROP> 21.53328 -3769.75161 2087.86730 17.91032 2780.31446 DYNA INTERN> 680.50930 949.70579 0.00000 395.84151 287.50835 DYNA EXTERN> -1878.91440 -3722.59326 0.00000 -2526.78646 0.00000 DYNA PRESS> 0.00000 -1853.54297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443700 UPDECI: Nonbond update at step 1443720 UPDECI: Nonbond update at step 1443740 UPDECI: Nonbond update at step 1443760 UPDECI: Nonbond update at step 1443780 DYNA> 1443800 2887.60000 -3789.07516 2001.69244 -5790.76760 293.37337 DYNA PROP> 21.47372 -3769.98182 2061.39850 19.09334 1754.76513 DYNA INTERN> 686.03952 944.15939 0.00000 384.25758 287.71423 DYNA EXTERN> -1852.45997 -3716.12394 0.00000 -2524.35441 0.00000 DYNA PRESS> 0.00000 -1169.84342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1443800 2887.60000 -3789.07516 2001.69244 -5790.76760 293.37337 DYNA PROP> 21.47372 -3764.65575 2061.39850 24.41941 1754.76513 DYNA INTERN> 686.03952 944.15939 0.00000 384.25758 287.71423 DYNA EXTERN> -1852.45997 -3716.12394 0.00000 -2524.35441 0.00000 DYNA PRESS> 0.00000 -1169.84342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443800 UPDECI: Nonbond update at step 1443820 UPDECI: Nonbond update at step 1443840 UPDECI: Nonbond update at step 1443860 UPDECI: Nonbond update at step 1443880 DYNA> 1443900 2887.80000 -3790.92888 2031.00638 -5821.93526 297.66970 DYNA PROP> 21.05004 -3770.30962 2089.21944 20.61926 2171.89887 DYNA INTERN> 654.43828 935.78381 0.00000 408.05067 303.29246 DYNA EXTERN> -1879.45081 -3702.46087 0.00000 -2541.58881 0.00000 DYNA PRESS> 0.00000 -1447.93258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1443900 UPDECI: Nonbond update at step 1443920 UPDECI: Nonbond update at step 1443940 UPDECI: Nonbond update at step 1443960 UPDECI: Nonbond update at step 1443980 DYNA> 1444000 2888.00000 -3789.44349 2025.03075 -5814.47424 296.79389 DYNA PROP> 21.69751 -3770.58828 2085.17981 18.85521 1910.99988 DYNA INTERN> 674.88163 950.75002 0.00000 374.67818 311.29338 DYNA EXTERN> -1837.81612 -3754.14715 0.00000 -2534.11418 0.00000 DYNA PRESS> 0.00000 -1273.99992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2888.00000 -3789.57167 2038.73703 -5828.30870 298.80272 AVER PROP> 21.35627 -3769.86285 2097.86910 19.70882 2198.58759 AVER INTERN> 671.75290 938.16576 0.00000 380.17841 297.63541 AVER EXTERN> -1871.07194 -3713.28434 0.00000 -2531.68490 0.00000 AVER PRESS> 0.00000 -1465.72506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2888.00000 1.35628 25.01313 25.73320 3.66599 FLUC PROP> 0.26296 0.49123 24.21093 1.39009 795.00196 FLUC INTERN> 18.98584 19.53484 0.00000 12.02983 11.54418 FLUC EXTERN> 16.39621 16.53785 0.00000 9.35055 0.00000 FLUC PRESS> 0.00000 530.00130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.79101880E-04 1.79101880E-04 E AT STEP 0 : -3769.9525 -3769.9525 CORR. COEFFICIENT : 0.10525038 0.10525038 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1444000 2888.00000 -3789.44349 2025.03075 -5814.47424 296.79389 DYNA PROP> 21.69751 -3773.88351 2085.17981 15.55998 1910.99988 DYNA INTERN> 674.88163 950.75002 0.00000 374.67818 311.29338 DYNA EXTERN> -1837.81612 -3754.14715 0.00000 -2534.11418 0.00000 DYNA PRESS> 0.00000 -1273.99992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444000 UPDECI: Nonbond update at step 1444020 UPDECI: Nonbond update at step 1444040 UPDECI: Nonbond update at step 1444060 UPDECI: Nonbond update at step 1444080 DYNA> 1444100 2888.20000 -3792.00566 2078.21350 -5870.21916 304.58850 DYNA PROP> 20.85228 -3769.92663 2135.43873 22.07903 1142.32024 DYNA INTERN> 634.58277 930.44526 0.00000 366.69806 290.29463 DYNA EXTERN> -1838.28960 -3727.48134 0.00000 -2526.46893 0.00000 DYNA PRESS> 0.00000 -761.54683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444100 UPDECI: Nonbond update at step 1444120 UPDECI: Nonbond update at step 1444140 UPDECI: Nonbond update at step 1444160 UPDECI: Nonbond update at step 1444180 DYNA> 1444200 2888.40000 -3788.82974 2060.69975 -5849.52949 302.02164 DYNA PROP> 21.58405 -3769.04626 2120.59193 19.78348 1625.17547 DYNA INTERN> 697.26482 917.34575 0.00000 373.23545 280.71850 DYNA EXTERN> -1857.56195 -3748.53036 0.00000 -2512.00171 0.00000 DYNA PRESS> 0.00000 -1083.45031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1444200 2888.40000 -3788.82974 2060.69975 -5849.52949 302.02164 DYNA PROP> 21.58405 -3763.16970 2120.59193 25.66004 1625.17547 DYNA INTERN> 697.26482 917.34575 0.00000 373.23545 280.71850 DYNA EXTERN> -1857.56195 -3748.53036 0.00000 -2512.00171 0.00000 DYNA PRESS> 0.00000 -1083.45031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444200 UPDECI: Nonbond update at step 1444220 UPDECI: Nonbond update at step 1444240 UPDECI: Nonbond update at step 1444260 UPDECI: Nonbond update at step 1444280 DYNA> 1444300 2888.60000 -3788.39745 2032.99214 -5821.38959 297.96073 DYNA PROP> 21.52875 -3768.45598 2092.56712 19.94147 2954.16687 DYNA INTERN> 698.72225 908.15447 0.00000 395.10009 281.41648 DYNA EXTERN> -1880.62090 -3712.15104 0.00000 -2512.01094 0.00000 DYNA PRESS> 0.00000 -1969.44458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444300 UPDECI: Nonbond update at step 1444320 UPDECI: Nonbond update at step 1444340 UPDECI: Nonbond update at step 1444360 UPDECI: Nonbond update at step 1444380 DYNA> 1444400 2888.80000 -3785.75185 2008.01502 -5793.76687 294.30002 DYNA PROP> 21.82282 -3768.87582 2070.01747 16.87603 2011.36509 DYNA INTERN> 653.52635 986.19009 0.00000 380.21922 329.44420 DYNA EXTERN> -1887.88817 -3723.84296 0.00000 -2531.41560 0.00000 DYNA PRESS> 0.00000 -1340.91006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1444400 2888.80000 -3785.75185 2008.01502 -5793.76687 294.30002 DYNA PROP> 21.82282 -3770.97913 2070.01747 14.77272 2011.36509 DYNA INTERN> 653.52635 986.19009 0.00000 380.21922 329.44420 DYNA EXTERN> -1887.88817 -3723.84296 0.00000 -2531.41560 0.00000 DYNA PRESS> 0.00000 -1340.91006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444400 UPDECI: Nonbond update at step 1444420 UPDECI: Nonbond update at step 1444440 UPDECI: Nonbond update at step 1444460 UPDECI: Nonbond update at step 1444480 DYNA> 1444500 2889.00000 -3788.42002 2036.40623 -5824.82625 298.46111 DYNA PROP> 21.49341 -3768.55851 2095.89690 19.86151 1486.76824 DYNA INTERN> 677.20635 929.11418 0.00000 371.48360 318.40861 DYNA EXTERN> -1861.00326 -3731.22736 0.00000 -2528.80836 0.00000 DYNA PRESS> 0.00000 -991.17883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444500 UPDECI: Nonbond update at step 1444520 UPDECI: Nonbond update at step 1444540 UPDECI: Nonbond update at step 1444560 UPDECI: Nonbond update at step 1444580 DYNA> 1444600 2889.20000 -3787.81346 2026.82460 -5814.63806 297.05680 DYNA PROP> 21.61887 -3768.67026 2086.91066 19.14320 1577.36175 DYNA INTERN> 698.62343 914.35331 0.00000 371.48706 309.75804 DYNA EXTERN> -1880.00223 -3701.30255 0.00000 -2527.55510 0.00000 DYNA PRESS> 0.00000 -1051.57450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1444600 2889.20000 -3787.81346 2026.82460 -5814.63806 297.05680 DYNA PROP> 21.61887 -3762.99289 2086.91066 24.82057 1577.36175 DYNA INTERN> 698.62343 914.35331 0.00000 371.48706 309.75804 DYNA EXTERN> -1880.00223 -3701.30255 0.00000 -2527.55510 0.00000 DYNA PRESS> 0.00000 -1051.57450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444600 UPDECI: Nonbond update at step 1444620 UPDECI: Nonbond update at step 1444640 UPDECI: Nonbond update at step 1444660 UPDECI: Nonbond update at step 1444680 DYNA> 1444700 2889.40000 -3787.54977 2033.52521 -5821.07498 298.03886 DYNA PROP> 21.49853 -3768.13437 2093.00258 19.41540 1550.32132 DYNA INTERN> 680.20139 927.01634 0.00000 370.90826 324.99986 DYNA EXTERN> -1892.32151 -3708.59839 0.00000 -2523.28092 0.00000 DYNA PRESS> 0.00000 -1033.54755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444700 UPDECI: Nonbond update at step 1444720 UPDECI: Nonbond update at step 1444740 UPDECI: Nonbond update at step 1444760 UPDECI: Nonbond update at step 1444780 DYNA> 1444800 2889.60000 -3787.57451 2063.48821 -5851.06272 302.43032 DYNA PROP> 21.42395 -3767.71529 2122.62388 19.85922 2778.86585 DYNA INTERN> 678.85628 941.98735 0.00000 404.78817 290.34766 DYNA EXTERN> -1892.49622 -3751.66004 0.00000 -2522.88591 0.00000 DYNA PRESS> 0.00000 -1852.57724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1444800 2889.60000 -3787.57451 2063.48821 -5851.06272 302.43032 DYNA PROP> 21.42395 -3771.27064 2122.62388 16.30387 2778.86585 DYNA INTERN> 678.85628 941.98735 0.00000 404.78817 290.34766 DYNA EXTERN> -1892.49622 -3751.66004 0.00000 -2522.88591 0.00000 DYNA PRESS> 0.00000 -1852.57724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444800 UPDECI: Nonbond update at step 1444820 UPDECI: Nonbond update at step 1444840 UPDECI: Nonbond update at step 1444860 UPDECI: Nonbond update at step 1444880 DYNA> 1444900 2889.80000 -3789.61940 2045.67949 -5835.29889 299.82023 DYNA PROP> 21.25013 -3767.27497 2102.81512 22.34443 3616.90201 DYNA INTERN> 676.21350 922.72369 0.00000 406.29776 299.99524 DYNA EXTERN> -1884.55138 -3718.67477 0.00000 -2537.30293 0.00000 DYNA PRESS> 0.00000 -2411.26801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1444900 UPDECI: Nonbond update at step 1444920 UPDECI: Nonbond update at step 1444940 UPDECI: Nonbond update at step 1444960 UPDECI: Nonbond update at step 1444980 DYNA> 1445000 2890.00000 -3787.22805 2040.11591 -5827.34396 299.00481 DYNA PROP> 21.79601 -3768.64809 2100.05210 18.57996 2559.88245 DYNA INTERN> 701.97591 911.15552 0.00000 379.75414 302.01629 DYNA EXTERN> -1846.01493 -3727.43229 0.00000 -2548.79860 0.00000 DYNA PRESS> 0.00000 -1706.58830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2890.00000 -3788.39760 2041.77331 -5830.17091 299.24773 AVER PROP> 21.43039 -3768.60138 2101.16706 19.79622 2101.67233 AVER INTERN> 671.23056 939.24858 0.00000 385.39097 299.70564 AVER EXTERN> -1869.49078 -3730.57153 0.00000 -2525.68436 0.00000 AVER PRESS> 0.00000 -1401.11489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2890.00000 1.55677 24.23120 25.15086 3.55139 FLUC PROP> 0.25339 0.84075 23.39532 1.42768 705.09912 FLUC INTERN> 17.96918 21.08539 0.00000 13.64710 12.82509 FLUC EXTERN> 18.94402 18.05669 0.00000 9.59309 0.00000 FLUC PRESS> 0.00000 470.06608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.44597322E-03 2.44597322E-03 E AT STEP 0 : -3769.8256 -3769.8256 CORR. COEFFICIENT : 0.83983021 0.83983021 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1445000 2890.00000 -3787.22805 2040.11591 -5827.34396 299.00481 DYNA PROP> 21.79601 -3774.83137 2100.05210 12.39668 2559.88245 DYNA INTERN> 701.97591 911.15552 0.00000 379.75414 302.01629 DYNA EXTERN> -1846.01493 -3727.43229 0.00000 -2548.79860 0.00000 DYNA PRESS> 0.00000 -1706.58830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445000 UPDECI: Nonbond update at step 1445020 UPDECI: Nonbond update at step 1445040 UPDECI: Nonbond update at step 1445060 UPDECI: Nonbond update at step 1445080 DYNA> 1445100 2890.20000 -3786.56051 1969.57064 -5756.13115 288.66551 DYNA PROP> 21.41488 -3767.77271 2029.24405 18.78779 1581.29572 DYNA INTERN> 663.42001 960.94341 0.00000 408.13398 308.13375 DYNA EXTERN> -1855.67396 -3704.82846 0.00000 -2536.25988 0.00000 DYNA PRESS> 0.00000 -1054.19715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445100 UPDECI: Nonbond update at step 1445120 UPDECI: Nonbond update at step 1445140 UPDECI: Nonbond update at step 1445160 UPDECI: Nonbond update at step 1445180 DYNA> 1445200 2890.40000 -3786.93534 2054.41912 -5841.35447 301.10113 DYNA PROP> 21.37833 -3766.92069 2112.99467 20.01465 3042.05410 DYNA INTERN> 667.00334 941.16097 0.00000 377.16961 294.04683 DYNA EXTERN> -1877.79098 -3707.16591 0.00000 -2535.77833 0.00000 DYNA PRESS> 0.00000 -2028.03607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1445200 2890.40000 -3786.93534 2054.41912 -5841.35447 301.10113 DYNA PROP> 21.37833 -3769.34911 2112.99467 17.58623 3042.05410 DYNA INTERN> 667.00334 941.16097 0.00000 377.16961 294.04683 DYNA EXTERN> -1877.79098 -3707.16591 0.00000 -2535.77833 0.00000 DYNA PRESS> 0.00000 -2028.03607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445200 UPDECI: Nonbond update at step 1445220 UPDECI: Nonbond update at step 1445240 UPDECI: Nonbond update at step 1445260 UPDECI: Nonbond update at step 1445280 DYNA> 1445300 2890.60000 -3785.14757 2024.33104 -5809.47861 296.69134 DYNA PROP> 21.41688 -3766.46984 2083.49444 18.67773 2373.38025 DYNA INTERN> 687.91132 947.32487 0.00000 395.95296 291.05149 DYNA EXTERN> -1873.23478 -3732.79990 0.00000 -2525.68456 0.00000 DYNA PRESS> 0.00000 -1582.25350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445300 UPDECI: Nonbond update at step 1445320 UPDECI: Nonbond update at step 1445340 UPDECI: Nonbond update at step 1445360 UPDECI: Nonbond update at step 1445380 DYNA> 1445400 2890.80000 -3785.43456 2031.24885 -5816.68341 297.70523 DYNA PROP> 21.18852 -3765.81641 2089.70343 19.61815 1959.72739 DYNA INTERN> 652.57888 938.23767 0.00000 385.93784 333.59342 DYNA EXTERN> -1905.40992 -3706.71958 0.00000 -2514.90172 0.00000 DYNA PRESS> 0.00000 -1306.48492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1445400 2890.80000 -3785.43456 2031.24885 -5816.68341 297.70523 DYNA PROP> 21.18852 -3765.78805 2089.70343 19.64651 1959.72739 DYNA INTERN> 652.57888 938.23767 0.00000 385.93784 333.59342 DYNA EXTERN> -1905.40992 -3706.71958 0.00000 -2514.90172 0.00000 DYNA PRESS> 0.00000 -1306.48492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445400 UPDECI: Nonbond update at step 1445420 UPDECI: Nonbond update at step 1445440 UPDECI: Nonbond update at step 1445460 UPDECI: Nonbond update at step 1445480 DYNA> 1445500 2891.00000 -3783.82507 2010.33031 -5794.15538 294.63936 DYNA PROP> 21.68276 -3765.93779 2070.57082 17.88728 1716.49132 DYNA INTERN> 700.10691 914.27651 0.00000 402.16504 298.28335 DYNA EXTERN> -1892.82341 -3703.14569 0.00000 -2513.01809 0.00000 DYNA PRESS> 0.00000 -1144.32755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445500 UPDECI: Nonbond update at step 1445520 UPDECI: Nonbond update at step 1445540 UPDECI: Nonbond update at step 1445560 UPDECI: Nonbond update at step 1445580 DYNA> 1445600 2891.20000 -3786.28962 2025.20445 -5811.49407 296.81935 DYNA PROP> 21.22680 -3765.96118 2083.59219 20.32843 2235.68870 DYNA INTERN> 663.42139 969.67161 0.00000 373.89994 303.96002 DYNA EXTERN> -1856.60061 -3752.02332 0.00000 -2513.82309 0.00000 DYNA PRESS> 0.00000 -1490.45914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1445600 2891.20000 -3786.28962 2025.20445 -5811.49407 296.81935 DYNA PROP> 21.22680 -3765.56684 2083.59219 20.72278 2235.68870 DYNA INTERN> 663.42139 969.67161 0.00000 373.89994 303.96002 DYNA EXTERN> -1856.60061 -3752.02332 0.00000 -2513.82309 0.00000 DYNA PRESS> 0.00000 -1490.45914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445600 UPDECI: Nonbond update at step 1445620 UPDECI: Nonbond update at step 1445640 UPDECI: Nonbond update at step 1445660 UPDECI: Nonbond update at step 1445680 DYNA> 1445700 2891.40000 -3785.39531 2036.50880 -5821.90410 298.47615 DYNA PROP> 21.54767 -3767.95075 2097.43552 17.44455 2215.48779 DYNA INTERN> 700.06389 926.23463 0.00000 383.54283 313.80794 DYNA EXTERN> -1869.18181 -3747.03910 0.00000 -2529.33249 0.00000 DYNA PRESS> 0.00000 -1476.99186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445700 UPDECI: Nonbond update at step 1445720 UPDECI: Nonbond update at step 1445740 UPDECI: Nonbond update at step 1445760 UPDECI: Nonbond update at step 1445780 DYNA> 1445800 2891.60000 -3787.77259 2059.83296 -5847.60555 301.89460 DYNA PROP> 21.31259 -3767.90359 2118.81594 19.86900 2930.80735 DYNA INTERN> 691.85318 934.71668 0.00000 402.66629 305.09175 DYNA EXTERN> -1893.86022 -3746.16097 0.00000 -2541.91225 0.00000 DYNA PRESS> 0.00000 -1953.87156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1445800 2891.60000 -3787.77259 2059.83296 -5847.60555 301.89460 DYNA PROP> 21.31259 -3770.19703 2118.81594 17.57556 2930.80735 DYNA INTERN> 691.85318 934.71668 0.00000 402.66629 305.09175 DYNA EXTERN> -1893.86022 -3746.16097 0.00000 -2541.91225 0.00000 DYNA PRESS> 0.00000 -1953.87156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445800 UPDECI: Nonbond update at step 1445820 UPDECI: Nonbond update at step 1445840 UPDECI: Nonbond update at step 1445860 UPDECI: Nonbond update at step 1445880 DYNA> 1445900 2891.80000 -3786.61431 2050.42759 -5837.04190 300.51612 DYNA PROP> 21.33649 -3766.91294 2109.40258 19.70137 1188.27588 DYNA INTERN> 692.64032 927.78259 0.00000 383.43997 292.49582 DYNA EXTERN> -1880.30374 -3729.90911 0.00000 -2523.18775 0.00000 DYNA PRESS> 0.00000 -792.18392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1445900 UPDECI: Nonbond update at step 1445920 UPDECI: Nonbond update at step 1445940 UPDECI: Nonbond update at step 1445960 UPDECI: Nonbond update at step 1445980 DYNA> 1446000 2892.00000 -3787.56058 2068.75700 -5856.31758 303.20253 DYNA PROP> 21.16028 -3767.63537 2127.24742 19.92521 2654.12273 DYNA INTERN> 663.90029 900.61261 0.00000 384.00459 303.42300 DYNA EXTERN> -1851.41300 -3722.00395 0.00000 -2534.84112 0.00000 DYNA PRESS> 0.00000 -1769.41515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2892.00000 -3786.64094 2039.44643 -5826.08737 298.90669 AVER PROP> 21.33220 -3766.99658 2098.37274 19.64436 2030.05440 AVER INTERN> 668.29681 934.65134 0.00000 393.21130 299.78540 AVER EXTERN> -1870.51088 -3724.73082 0.00000 -2526.79053 0.00000 AVER PRESS> 0.00000 -1353.36960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2892.00000 1.39057 25.40965 26.00088 3.72411 FLUC PROP> 0.22446 0.82153 24.77885 1.20732 772.85132 FLUC INTERN> 17.30531 20.81071 0.00000 13.18924 12.90165 FLUC EXTERN> 19.22564 22.05975 0.00000 10.92220 0.00000 FLUC PRESS> 0.00000 515.23422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.84016555E-05 -3.84016555E-05 E AT STEP 0 : -3766.9774 -3766.9774 CORR. COEFFICIENT : -1.34938413E-02 -1.34938413E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1446000 2892.00000 -3787.56058 2068.75700 -5856.31758 303.20253 DYNA PROP> 21.16028 -3770.65459 2127.24742 16.90599 2654.12273 DYNA INTERN> 663.90029 900.61261 0.00000 384.00459 303.42300 DYNA EXTERN> -1851.41300 -3722.00395 0.00000 -2534.84112 0.00000 DYNA PRESS> 0.00000 -1769.41515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446000 UPDECI: Nonbond update at step 1446020 UPDECI: Nonbond update at step 1446040 UPDECI: Nonbond update at step 1446060 UPDECI: Nonbond update at step 1446080 DYNA> 1446100 2892.20000 -3786.85115 1996.71548 -5783.56663 292.64393 DYNA PROP> 21.52298 -3767.85205 2056.53512 18.99910 2628.29775 DYNA INTERN> 665.26529 928.78007 0.00000 423.21252 310.13435 DYNA EXTERN> -1851.71987 -3712.63808 0.00000 -2546.60092 0.00000 DYNA PRESS> 0.00000 -1752.19850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446100 UPDECI: Nonbond update at step 1446120 UPDECI: Nonbond update at step 1446140 UPDECI: Nonbond update at step 1446160 UPDECI: Nonbond update at step 1446180 DYNA> 1446200 2892.40000 -3787.57480 2032.92614 -5820.50094 297.95106 DYNA PROP> 21.48534 -3767.57914 2091.77311 19.99566 2846.82172 DYNA INTERN> 684.94745 926.95697 0.00000 384.61743 287.00518 DYNA EXTERN> -1876.24260 -3688.86270 0.00000 -2538.92266 0.00000 DYNA PRESS> 0.00000 -1897.88114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1446200 2892.40000 -3787.57480 2032.92614 -5820.50094 297.95106 DYNA PROP> 21.48534 -3761.27021 2091.77311 26.30459 2846.82172 DYNA INTERN> 684.94745 926.95697 0.00000 384.61743 287.00518 DYNA EXTERN> -1876.24260 -3688.86270 0.00000 -2538.92266 0.00000 DYNA PRESS> 0.00000 -1897.88114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446200 UPDECI: Nonbond update at step 1446220 UPDECI: Nonbond update at step 1446240 UPDECI: Nonbond update at step 1446260 UPDECI: Nonbond update at step 1446280 DYNA> 1446300 2892.60000 -3787.90356 2079.01545 -5866.91901 304.70603 DYNA PROP> 21.13200 -3767.12722 2137.55849 20.77634 1563.88658 DYNA INTERN> 644.77987 934.38762 0.00000 378.13094 312.71036 DYNA EXTERN> -1863.81053 -3735.25550 0.00000 -2537.86177 0.00000 DYNA PRESS> 0.00000 -1042.59105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446300 UPDECI: Nonbond update at step 1446320 UPDECI: Nonbond update at step 1446340 UPDECI: Nonbond update at step 1446360 UPDECI: Nonbond update at step 1446380 DYNA> 1446400 2892.80000 -3788.30349 2045.13723 -5833.44073 299.74075 DYNA PROP> 20.94649 -3766.62531 2102.63568 21.67819 2567.36764 DYNA INTERN> 659.64460 928.35545 0.00000 379.00366 295.65575 DYNA EXTERN> -1827.72170 -3738.20956 0.00000 -2530.16891 0.00000 DYNA PRESS> 0.00000 -1711.57843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1446400 2892.80000 -3788.30349 2045.13723 -5833.44073 299.74075 DYNA PROP> 20.94649 -3774.87837 2102.63568 13.42512 2567.36764 DYNA INTERN> 659.64460 928.35545 0.00000 379.00366 295.65575 DYNA EXTERN> -1827.72170 -3738.20956 0.00000 -2530.16891 0.00000 DYNA PRESS> 0.00000 -1711.57843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446400 UPDECI: Nonbond update at step 1446420 UPDECI: Nonbond update at step 1446440 UPDECI: Nonbond update at step 1446460 UPDECI: Nonbond update at step 1446480 DYNA> 1446500 2893.00000 -3786.06699 2049.40123 -5835.46822 300.36569 DYNA PROP> 21.17514 -3766.33598 2108.42180 19.73101 758.54799 DYNA INTERN> 632.72687 967.76759 0.00000 369.17869 300.08492 DYNA EXTERN> -1866.60976 -3730.57443 0.00000 -2508.04210 0.00000 DYNA PRESS> 0.00000 -505.69866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446500 UPDECI: Nonbond update at step 1446520 UPDECI: Nonbond update at step 1446540 UPDECI: Nonbond update at step 1446560 UPDECI: Nonbond update at step 1446580 DYNA> 1446600 2893.20000 -3786.90032 2044.18400 -5831.08432 299.60104 DYNA PROP> 21.19270 -3766.08812 2101.71408 20.81220 1867.94923 DYNA INTERN> 672.57695 920.66688 0.00000 393.31743 300.42493 DYNA EXTERN> -1894.78992 -3717.32115 0.00000 -2505.95944 0.00000 DYNA PRESS> 0.00000 -1245.29949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1446600 2893.20000 -3786.90032 2044.18400 -5831.08432 299.60104 DYNA PROP> 21.19270 -3767.20654 2101.71408 19.69378 1867.94923 DYNA INTERN> 672.57695 920.66688 0.00000 393.31743 300.42493 DYNA EXTERN> -1894.78992 -3717.32115 0.00000 -2505.95944 0.00000 DYNA PRESS> 0.00000 -1245.29949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446600 UPDECI: Nonbond update at step 1446620 UPDECI: Nonbond update at step 1446640 UPDECI: Nonbond update at step 1446660 UPDECI: Nonbond update at step 1446680 DYNA> 1446700 2893.40000 -3786.42384 2084.20854 -5870.63238 305.46715 DYNA PROP> 21.14492 -3765.52753 2141.85231 20.89631 1735.39447 DYNA INTERN> 646.47951 933.90017 0.00000 362.81420 296.93419 DYNA EXTERN> -1899.10496 -3713.20312 0.00000 -2498.45236 0.00000 DYNA PRESS> 0.00000 -1156.92965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446700 UPDECI: Nonbond update at step 1446720 UPDECI: Nonbond update at step 1446740 UPDECI: Nonbond update at step 1446760 UPDECI: Nonbond update at step 1446780 DYNA> 1446800 2893.60000 -3783.77963 2005.05198 -5788.83160 293.86575 DYNA PROP> 21.57810 -3765.66464 2064.90756 18.11498 2308.59321 DYNA INTERN> 677.00992 959.71312 0.00000 394.81547 321.23945 DYNA EXTERN> -1891.05841 -3741.93619 0.00000 -2508.61495 0.00000 DYNA PRESS> 0.00000 -1539.06214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1446800 2893.60000 -3783.77963 2005.05198 -5788.83160 293.86575 DYNA PROP> 21.57810 -3760.68512 2064.90756 23.09450 2308.59321 DYNA INTERN> 677.00992 959.71312 0.00000 394.81547 321.23945 DYNA EXTERN> -1891.05841 -3741.93619 0.00000 -2508.61495 0.00000 DYNA PRESS> 0.00000 -1539.06214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446800 UPDECI: Nonbond update at step 1446820 UPDECI: Nonbond update at step 1446840 UPDECI: Nonbond update at step 1446860 UPDECI: Nonbond update at step 1446880 DYNA> 1446900 2893.80000 -3785.09754 2049.62587 -5834.72340 300.39862 DYNA PROP> 21.18336 -3765.34675 2108.17792 19.75079 1318.67300 DYNA INTERN> 644.04090 943.36946 0.00000 403.12380 304.82729 DYNA EXTERN> -1904.28954 -3718.16378 0.00000 -2507.63153 0.00000 DYNA PRESS> 0.00000 -879.11534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1446900 UPDECI: Nonbond update at step 1446920 UPDECI: Nonbond update at step 1446940 UPDECI: Nonbond update at step 1446960 UPDECI: Nonbond update at step 1446980 DYNA> 1447000 2894.00000 -3786.00257 2017.03977 -5803.04234 295.62271 DYNA PROP> 21.29217 -3765.50048 2075.43030 20.50209 2040.93274 DYNA INTERN> 657.59067 965.91119 0.00000 357.66951 331.01583 DYNA EXTERN> -1863.02483 -3734.50399 0.00000 -2517.70071 0.00000 DYNA PRESS> 0.00000 -1360.62182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2894.00000 -3786.17728 2039.83785 -5826.01513 298.96406 AVER PROP> 21.29007 -3766.53220 2098.77097 19.64508 2093.51780 AVER INTERN> 663.73145 939.09887 0.00000 389.05617 303.09394 AVER EXTERN> -1875.05061 -3722.99992 0.00000 -2522.94504 0.00000 AVER PRESS> 0.00000 -1395.67854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2894.00000 1.46059 25.59682 26.09359 3.75154 FLUC PROP> 0.22912 0.91318 24.90916 1.18245 692.78008 FLUC INTERN> 18.99757 20.88834 0.00000 15.02367 13.55362 FLUC EXTERN> 20.73113 18.35359 0.00000 17.64625 0.00000 FLUC PRESS> 0.00000 461.85338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.99579413E-03 2.99579413E-03 E AT STEP 0 : -3768.0316 -3768.0316 CORR. COEFFICIENT : 0.94702768 0.94702768 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1447000 2894.00000 -3786.00257 2017.03977 -5803.04234 295.62271 DYNA PROP> 21.29217 -3765.54642 2075.43030 20.45615 2040.93274 DYNA INTERN> 657.59067 965.91119 0.00000 357.66951 331.01583 DYNA EXTERN> -1863.02483 -3734.50399 0.00000 -2517.70071 0.00000 DYNA PRESS> 0.00000 -1360.62182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447000 UPDECI: Nonbond update at step 1447020 UPDECI: Nonbond update at step 1447040 UPDECI: Nonbond update at step 1447060 UPDECI: Nonbond update at step 1447080 DYNA> 1447100 2894.20000 -3785.22792 2036.32437 -5821.55230 298.44912 DYNA PROP> 21.19221 -3764.48457 2094.20065 20.74336 762.42334 DYNA INTERN> 668.48739 945.50659 0.00000 372.84848 303.57216 DYNA EXTERN> -1850.76074 -3742.19290 0.00000 -2519.01327 0.00000 DYNA PRESS> 0.00000 -508.28223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447100 UPDECI: Nonbond update at step 1447120 UPDECI: Nonbond update at step 1447140 UPDECI: Nonbond update at step 1447160 UPDECI: Nonbond update at step 1447180 DYNA> 1447200 2894.40000 -3783.57037 2026.74326 -5810.31364 297.04488 DYNA PROP> 21.54846 -3764.76021 2086.29388 18.81017 3032.65612 DYNA INTERN> 697.62627 933.70576 0.00000 366.39880 289.97911 DYNA EXTERN> -1859.45537 -3717.49638 0.00000 -2521.07182 0.00000 DYNA PRESS> 0.00000 -2021.77075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1447200 2894.40000 -3783.57037 2026.74326 -5810.31364 297.04488 DYNA PROP> 21.54846 -3762.08975 2086.29388 21.48063 3032.65612 DYNA INTERN> 697.62627 933.70576 0.00000 366.39880 289.97911 DYNA EXTERN> -1859.45537 -3717.49638 0.00000 -2521.07182 0.00000 DYNA PRESS> 0.00000 -2021.77075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447200 UPDECI: Nonbond update at step 1447220 UPDECI: Nonbond update at step 1447240 UPDECI: Nonbond update at step 1447260 UPDECI: Nonbond update at step 1447280 DYNA> 1447300 2894.60000 -3784.18332 2000.15746 -5784.34078 293.14840 DYNA PROP> 21.27599 -3765.23147 2059.30699 18.95184 955.63975 DYNA INTERN> 665.84872 933.62732 0.00000 387.31058 325.87463 DYNA EXTERN> -1872.30732 -3700.73301 0.00000 -2523.96169 0.00000 DYNA PRESS> 0.00000 -637.09316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447300 UPDECI: Nonbond update at step 1447320 UPDECI: Nonbond update at step 1447340 UPDECI: Nonbond update at step 1447360 UPDECI: Nonbond update at step 1447380 DYNA> 1447400 2894.80000 -3785.49142 2045.86435 -5831.35577 299.84732 DYNA PROP> 21.38417 -3766.23597 2104.85843 19.25545 1444.30347 DYNA INTERN> 653.38769 949.35510 0.00000 373.89162 300.61820 DYNA EXTERN> -1861.52575 -3713.21931 0.00000 -2533.86332 0.00000 DYNA PRESS> 0.00000 -962.86898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1447400 2894.80000 -3785.49142 2045.86435 -5831.35577 299.84732 DYNA PROP> 21.38417 -3765.83423 2104.85843 19.65719 1444.30347 DYNA INTERN> 653.38769 949.35510 0.00000 373.89162 300.61820 DYNA EXTERN> -1861.52575 -3713.21931 0.00000 -2533.86332 0.00000 DYNA PRESS> 0.00000 -962.86898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447400 UPDECI: Nonbond update at step 1447420 UPDECI: Nonbond update at step 1447440 UPDECI: Nonbond update at step 1447460 UPDECI: Nonbond update at step 1447480 DYNA> 1447500 2895.00000 -3787.51023 2017.96039 -5805.47062 295.75764 DYNA PROP> 21.02842 -3766.93558 2075.39375 20.57465 2833.13923 DYNA INTERN> 643.11436 972.73192 0.00000 393.87763 295.27092 DYNA EXTERN> -1881.42230 -3688.14352 0.00000 -2540.89963 0.00000 DYNA PRESS> 0.00000 -1888.75948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447500 UPDECI: Nonbond update at step 1447520 UPDECI: Nonbond update at step 1447540 UPDECI: Nonbond update at step 1447560 UPDECI: Nonbond update at step 1447580 DYNA> 1447600 2895.20000 -3785.78607 2027.38686 -5813.17293 297.13921 DYNA PROP> 21.22209 -3766.87706 2086.34094 18.90901 2674.01681 DYNA INTERN> 669.90175 944.17754 0.00000 390.85955 316.55821 DYNA EXTERN> -1856.73543 -3732.92243 0.00000 -2545.01213 0.00000 DYNA PRESS> 0.00000 -1782.67787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1447600 2895.20000 -3785.78607 2027.38686 -5813.17293 297.13921 DYNA PROP> 21.22209 -3767.76348 2086.34094 18.02259 2674.01681 DYNA INTERN> 669.90175 944.17754 0.00000 390.85955 316.55821 DYNA EXTERN> -1856.73543 -3732.92243 0.00000 -2545.01213 0.00000 DYNA PRESS> 0.00000 -1782.67787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447600 UPDECI: Nonbond update at step 1447620 UPDECI: Nonbond update at step 1447640 UPDECI: Nonbond update at step 1447660 UPDECI: Nonbond update at step 1447680 DYNA> 1447700 2895.40000 -3784.61804 2023.01235 -5807.63039 296.49807 DYNA PROP> 21.32418 -3766.70025 2082.59447 17.91780 2519.62320 DYNA INTERN> 664.60349 973.48339 0.00000 380.10859 304.60166 DYNA EXTERN> -1885.65735 -3698.75114 0.00000 -2546.01904 0.00000 DYNA PRESS> 0.00000 -1679.74880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447700 UPDECI: Nonbond update at step 1447720 UPDECI: Nonbond update at step 1447740 UPDECI: Nonbond update at step 1447760 UPDECI: Nonbond update at step 1447780 DYNA> 1447800 2895.60000 -3784.87119 2011.53044 -5796.40163 294.81525 DYNA PROP> 21.24730 -3765.36585 2069.54982 19.50534 1836.74234 DYNA INTERN> 661.15226 948.82242 0.00000 385.43555 314.23533 DYNA EXTERN> -1891.13015 -3694.04164 0.00000 -2520.87539 0.00000 DYNA PRESS> 0.00000 -1224.49490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1447800 2895.60000 -3784.87119 2011.53044 -5796.40163 294.81525 DYNA PROP> 21.24730 -3765.67244 2069.54982 19.19874 1836.74234 DYNA INTERN> 661.15226 948.82242 0.00000 385.43555 314.23533 DYNA EXTERN> -1891.13015 -3694.04164 0.00000 -2520.87539 0.00000 DYNA PRESS> 0.00000 -1224.49490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447800 UPDECI: Nonbond update at step 1447820 UPDECI: Nonbond update at step 1447840 UPDECI: Nonbond update at step 1447860 UPDECI: Nonbond update at step 1447880 DYNA> 1447900 2895.80000 -3785.21725 2055.32121 -5840.53846 301.23334 DYNA PROP> 21.03491 -3765.36508 2112.96832 19.85216 1879.27976 DYNA INTERN> 640.90892 963.32407 0.00000 379.97813 302.56543 DYNA EXTERN> -1878.39625 -3719.55133 0.00000 -2529.36742 0.00000 DYNA PRESS> 0.00000 -1252.85318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1447900 UPDECI: Nonbond update at step 1447920 UPDECI: Nonbond update at step 1447940 UPDECI: Nonbond update at step 1447960 UPDECI: Nonbond update at step 1447980 DYNA> 1448000 2896.00000 -3785.29591 2072.74221 -5858.03812 303.78661 DYNA PROP> 20.98734 -3765.51635 2130.51754 19.77956 3700.87847 DYNA INTERN> 658.63275 922.91131 0.00000 404.24274 314.01284 DYNA EXTERN> -1878.67895 -3745.85632 0.00000 -2533.30248 0.00000 DYNA PRESS> 0.00000 -2467.25232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2896.00000 -3785.19148 2037.55809 -5822.74957 298.62993 AVER PROP> 21.19786 -3765.68032 2096.09158 19.51116 2120.93158 AVER INTERN> 655.65302 943.48709 0.00000 389.67479 303.28209 AVER EXTERN> -1877.19165 -3707.06801 0.00000 -2530.58689 0.00000 AVER PRESS> 0.00000 -1413.95439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2896.00000 1.39144 26.47329 27.05961 3.88000 FLUC PROP> 0.23720 0.88696 25.87523 1.20076 715.95805 FLUC INTERN> 18.37807 20.45466 0.00000 12.95245 12.57865 FLUC EXTERN> 16.94162 17.00350 0.00000 9.44326 0.00000 FLUC PRESS> 0.00000 477.30537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.08694940E-03 -1.08694940E-03 E AT STEP 0 : -3765.1363 -3765.1363 CORR. COEFFICIENT : -0.35376604 -0.35376604 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1448000 2896.00000 -3785.29591 2072.74221 -5858.03812 303.78661 DYNA PROP> 20.98734 -3764.96429 2130.51754 20.33162 3700.87847 DYNA INTERN> 658.63275 922.91131 0.00000 404.24274 314.01284 DYNA EXTERN> -1878.67895 -3745.85632 0.00000 -2533.30248 0.00000 DYNA PRESS> 0.00000 -2467.25232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448000 UPDECI: Nonbond update at step 1448020 UPDECI: Nonbond update at step 1448040 UPDECI: Nonbond update at step 1448060 UPDECI: Nonbond update at step 1448080 DYNA> 1448100 2896.20000 -3785.28428 2042.28857 -5827.57285 299.32324 DYNA PROP> 21.11651 -3765.66135 2099.61985 19.62293 1227.89175 DYNA INTERN> 660.47744 913.01099 0.00000 382.62433 309.37375 DYNA EXTERN> -1856.72318 -3701.40862 0.00000 -2534.92755 0.00000 DYNA PRESS> 0.00000 -818.59450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448100 UPDECI: Nonbond update at step 1448120 UPDECI: Nonbond update at step 1448140 UPDECI: Nonbond update at step 1448160 UPDECI: Nonbond update at step 1448180 DYNA> 1448200 2896.40000 -3784.50506 2071.88141 -5856.38648 303.66045 DYNA PROP> 20.89023 -3765.28383 2129.91993 19.22123 2690.57656 DYNA INTERN> 645.37041 943.11757 0.00000 379.86055 292.27516 DYNA EXTERN> -1856.93954 -3721.57373 0.00000 -2538.49690 0.00000 DYNA PRESS> 0.00000 -1793.71771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1448200 2896.40000 -3784.50506 2071.88141 -5856.38648 303.66045 DYNA PROP> 20.89023 -3764.61532 2129.91993 19.88974 2690.57656 DYNA INTERN> 645.37041 943.11757 0.00000 379.86055 292.27516 DYNA EXTERN> -1856.93954 -3721.57373 0.00000 -2538.49690 0.00000 DYNA PRESS> 0.00000 -1793.71771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448200 UPDECI: Nonbond update at step 1448220 UPDECI: Nonbond update at step 1448240 UPDECI: Nonbond update at step 1448260 UPDECI: Nonbond update at step 1448280 DYNA> 1448300 2896.60000 -3785.25530 2022.28290 -5807.53819 296.39116 DYNA PROP> 21.00482 -3765.91269 2079.94878 19.34260 2563.64623 DYNA INTERN> 667.62041 928.08855 0.00000 397.81189 290.04738 DYNA EXTERN> -1845.77994 -3705.08032 0.00000 -2540.24617 0.00000 DYNA PRESS> 0.00000 -1709.09749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448300 UPDECI: Nonbond update at step 1448320 UPDECI: Nonbond update at step 1448340 UPDECI: Nonbond update at step 1448360 UPDECI: Nonbond update at step 1448380 DYNA> 1448400 2896.80000 -3783.25932 2027.54778 -5810.80710 297.16279 DYNA PROP> 21.29769 -3765.53330 2086.40416 17.72602 2263.78312 DYNA INTERN> 692.88069 953.32710 0.00000 377.63547 304.62455 DYNA EXTERN> -1874.43990 -3722.69234 0.00000 -2542.14266 0.00000 DYNA PRESS> 0.00000 -1509.18875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1448400 2896.80000 -3783.25932 2027.54778 -5810.80710 297.16279 DYNA PROP> 21.29769 -3769.76450 2086.40416 13.49483 2263.78312 DYNA INTERN> 692.88069 953.32710 0.00000 377.63547 304.62455 DYNA EXTERN> -1874.43990 -3722.69234 0.00000 -2542.14266 0.00000 DYNA PRESS> 0.00000 -1509.18875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448400 UPDECI: Nonbond update at step 1448420 UPDECI: Nonbond update at step 1448440 UPDECI: Nonbond update at step 1448460 UPDECI: Nonbond update at step 1448480 DYNA> 1448500 2897.00000 -3785.37192 2038.12167 -5823.49358 298.71253 DYNA PROP> 21.01018 -3765.69757 2095.59614 19.67435 2840.92131 DYNA INTERN> 668.51014 941.81391 0.00000 364.05679 300.70279 DYNA EXTERN> -1860.64113 -3701.40372 0.00000 -2536.53238 0.00000 DYNA PRESS> 0.00000 -1893.94754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448500 UPDECI: Nonbond update at step 1448520 UPDECI: Nonbond update at step 1448540 UPDECI: Nonbond update at step 1448560 UPDECI: Nonbond update at step 1448580 DYNA> 1448600 2897.20000 -3784.96507 2018.13305 -5803.09812 295.78295 DYNA PROP> 21.10388 -3765.31758 2075.30914 19.64749 761.87151 DYNA INTERN> 655.28097 930.39475 0.00000 376.01768 308.02551 DYNA EXTERN> -1844.16282 -3697.12775 0.00000 -2531.52646 0.00000 DYNA PRESS> 0.00000 -507.91434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1448600 2897.20000 -3784.96507 2018.13305 -5803.09812 295.78295 DYNA PROP> 21.10388 -3768.38534 2075.30914 16.57973 761.87151 DYNA INTERN> 655.28097 930.39475 0.00000 376.01768 308.02551 DYNA EXTERN> -1844.16282 -3697.12775 0.00000 -2531.52646 0.00000 DYNA PRESS> 0.00000 -507.91434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448600 UPDECI: Nonbond update at step 1448620 UPDECI: Nonbond update at step 1448640 UPDECI: Nonbond update at step 1448660 UPDECI: Nonbond update at step 1448680 DYNA> 1448700 2897.40000 -3786.02170 2080.27619 -5866.29789 304.89081 DYNA PROP> 20.75578 -3765.02042 2136.35131 21.00128 2480.07490 DYNA INTERN> 649.30395 935.29386 0.00000 381.99262 291.73380 DYNA EXTERN> -1889.69514 -3688.35438 0.00000 -2546.57260 0.00000 DYNA PRESS> 0.00000 -1653.38327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448700 UPDECI: Nonbond update at step 1448720 UPDECI: Nonbond update at step 1448740 UPDECI: Nonbond update at step 1448760 UPDECI: Nonbond update at step 1448780 DYNA> 1448800 2897.60000 -3783.43449 2048.67304 -5832.10753 300.25897 DYNA PROP> 21.20654 -3764.74517 2106.87279 18.68931 1251.47215 DYNA INTERN> 646.02734 939.69439 0.00000 372.00002 317.01791 DYNA EXTERN> -1864.60909 -3699.39017 0.00000 -2542.84793 0.00000 DYNA PRESS> 0.00000 -834.31477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1448800 2897.60000 -3783.43449 2048.67304 -5832.10753 300.25897 DYNA PROP> 21.20654 -3760.49268 2106.87279 22.94181 1251.47215 DYNA INTERN> 646.02734 939.69439 0.00000 372.00002 317.01791 DYNA EXTERN> -1864.60909 -3699.39017 0.00000 -2542.84793 0.00000 DYNA PRESS> 0.00000 -834.31477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448800 UPDECI: Nonbond update at step 1448820 UPDECI: Nonbond update at step 1448840 UPDECI: Nonbond update at step 1448860 UPDECI: Nonbond update at step 1448880 DYNA> 1448900 2897.80000 -3784.93859 2034.34557 -5819.28416 298.15910 DYNA PROP> 21.00391 -3765.17742 2091.47975 19.76117 1740.46078 DYNA INTERN> 643.70347 938.21184 0.00000 390.99369 308.64796 DYNA EXTERN> -1854.55959 -3700.49783 0.00000 -2545.78371 0.00000 DYNA PRESS> 0.00000 -1160.30719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1448900 UPDECI: Nonbond update at step 1448920 UPDECI: Nonbond update at step 1448940 UPDECI: Nonbond update at step 1448960 UPDECI: Nonbond update at step 1448980 DYNA> 1449000 2898.00000 -3787.48899 2076.72135 -5864.21034 304.36980 DYNA PROP> 20.84906 -3765.68371 2132.03544 21.80528 2603.85587 DYNA INTERN> 648.16128 894.16851 0.00000 393.38844 316.86071 DYNA EXTERN> -1830.95242 -3731.41408 0.00000 -2554.42277 0.00000 DYNA PRESS> 0.00000 -1735.90391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2898.00000 -3784.51991 2036.04647 -5820.56638 298.40839 AVER PROP> 21.05561 -3765.29698 2093.71497 19.22293 2045.53682 AVER INTERN> 652.77759 940.38655 0.00000 387.64328 304.27705 AVER EXTERN> -1858.85616 -3706.71985 0.00000 -2540.07484 0.00000 AVER PRESS> 0.00000 -1363.69122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2898.00000 1.09361 24.89330 25.53964 3.64843 FLUC PROP> 0.21236 0.33894 24.25475 1.13631 748.17325 FLUC INTERN> 16.62513 18.22157 0.00000 14.21930 13.09171 FLUC EXTERN> 17.97998 23.12459 0.00000 6.62767 0.00000 FLUC PRESS> 0.00000 498.78217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.00654663E-04 5.00654663E-04 E AT STEP 0 : -3765.5476 -3765.5476 CORR. COEFFICIENT : 0.42641344 0.42641344 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1449000 2898.00000 -3787.48899 2076.72135 -5864.21034 304.36980 DYNA PROP> 20.84906 -3772.34008 2132.03544 15.14891 2603.85587 DYNA INTERN> 648.16128 894.16851 0.00000 393.38844 316.86071 DYNA EXTERN> -1830.95242 -3731.41408 0.00000 -2554.42277 0.00000 DYNA PRESS> 0.00000 -1735.90391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449000 UPDECI: Nonbond update at step 1449020 UPDECI: Nonbond update at step 1449040 UPDECI: Nonbond update at step 1449060 UPDECI: Nonbond update at step 1449080 DYNA> 1449100 2898.20000 -3784.40359 2013.31962 -5797.72321 295.07748 DYNA PROP> 21.22604 -3766.06044 2071.85426 18.34316 2211.10307 DYNA INTERN> 655.69713 936.59681 0.00000 394.87107 325.44446 DYNA EXTERN> -1847.20798 -3712.50282 0.00000 -2550.62188 0.00000 DYNA PRESS> 0.00000 -1474.06871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449100 UPDECI: Nonbond update at step 1449120 UPDECI: Nonbond update at step 1449140 UPDECI: Nonbond update at step 1449160 UPDECI: Nonbond update at step 1449180 DYNA> 1449200 2898.40000 -3783.53613 2011.34730 -5794.88343 294.78841 DYNA PROP> 21.47479 -3766.49807 2071.01124 17.03806 1746.09928 DYNA INTERN> 669.23199 935.71803 0.00000 395.60092 283.79961 DYNA EXTERN> -1850.61564 -3661.05396 0.00000 -2567.56438 0.00000 DYNA PRESS> 0.00000 -1164.06618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1449200 2898.40000 -3783.53613 2011.34730 -5794.88343 294.78841 DYNA PROP> 21.47479 -3762.41756 2071.01124 21.11857 1746.09928 DYNA INTERN> 669.23199 935.71803 0.00000 395.60092 283.79961 DYNA EXTERN> -1850.61564 -3661.05396 0.00000 -2567.56438 0.00000 DYNA PRESS> 0.00000 -1164.06618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449200 UPDECI: Nonbond update at step 1449220 UPDECI: Nonbond update at step 1449240 UPDECI: Nonbond update at step 1449260 UPDECI: Nonbond update at step 1449280 DYNA> 1449300 2898.60000 -3786.96808 2055.29979 -5842.26786 301.23020 DYNA PROP> 20.78335 -3765.51449 2111.51885 21.45359 2132.66051 DYNA INTERN> 612.65425 924.81181 0.00000 373.82003 316.81381 DYNA EXTERN> -1831.05089 -3683.36121 0.00000 -2555.95567 0.00000 DYNA PRESS> 0.00000 -1421.77368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449300 UPDECI: Nonbond update at step 1449320 UPDECI: Nonbond update at step 1449340 UPDECI: Nonbond update at step 1449360 UPDECI: Nonbond update at step 1449380 DYNA> 1449400 2898.80000 -3784.50356 2037.54982 -5822.05338 298.62872 DYNA PROP> 21.32741 -3765.56444 2096.13895 18.93911 2265.88026 DYNA INTERN> 664.63106 959.05641 0.00000 374.19632 319.98607 DYNA EXTERN> -1852.50072 -3739.49918 0.00000 -2547.92334 0.00000 DYNA PRESS> 0.00000 -1510.58684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1449400 2898.80000 -3784.50356 2037.54982 -5822.05338 298.62872 DYNA PROP> 21.32741 -3762.79640 2096.13895 21.70716 2265.88026 DYNA INTERN> 664.63106 959.05641 0.00000 374.19632 319.98607 DYNA EXTERN> -1852.50072 -3739.49918 0.00000 -2547.92334 0.00000 DYNA PRESS> 0.00000 -1510.58684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449400 UPDECI: Nonbond update at step 1449420 UPDECI: Nonbond update at step 1449440 UPDECI: Nonbond update at step 1449460 UPDECI: Nonbond update at step 1449480 DYNA> 1449500 2899.00000 -3784.34044 2041.33520 -5825.67564 299.18352 DYNA PROP> 21.37612 -3765.69333 2100.23919 18.64711 2546.23776 DYNA INTERN> 660.62106 915.08515 0.00000 390.07377 301.80987 DYNA EXTERN> -1823.30839 -3727.21394 0.00000 -2542.74316 0.00000 DYNA PRESS> 0.00000 -1697.49184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449500 UPDECI: Nonbond update at step 1449520 UPDECI: Nonbond update at step 1449540 UPDECI: Nonbond update at step 1449560 UPDECI: Nonbond update at step 1449580 DYNA> 1449600 2899.20000 -3783.07339 2007.94857 -5791.02196 294.29028 DYNA PROP> 21.57965 -3765.81695 2068.31202 17.25645 1972.19211 DYNA INTERN> 672.76309 955.83666 0.00000 389.98894 306.59105 DYNA EXTERN> -1863.37457 -3695.68778 0.00000 -2557.13936 0.00000 DYNA PRESS> 0.00000 -1314.79474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1449600 2899.20000 -3783.07339 2007.94857 -5791.02196 294.29028 DYNA PROP> 21.57965 -3764.89061 2068.31202 18.18279 1972.19211 DYNA INTERN> 672.76309 955.83666 0.00000 389.98894 306.59105 DYNA EXTERN> -1863.37457 -3695.68778 0.00000 -2557.13936 0.00000 DYNA PRESS> 0.00000 -1314.79474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449600 UPDECI: Nonbond update at step 1449620 UPDECI: Nonbond update at step 1449640 UPDECI: Nonbond update at step 1449660 UPDECI: Nonbond update at step 1449680 DYNA> 1449700 2899.40000 -3785.73235 2056.06762 -5841.79997 301.34274 DYNA PROP> 21.14936 -3765.55457 2113.58762 20.17778 2946.59586 DYNA INTERN> 652.69741 919.69422 0.00000 382.86549 296.82898 DYNA EXTERN> -1848.22890 -3690.68051 0.00000 -2554.97667 0.00000 DYNA PRESS> 0.00000 -1964.39724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449700 UPDECI: Nonbond update at step 1449720 UPDECI: Nonbond update at step 1449740 UPDECI: Nonbond update at step 1449760 UPDECI: Nonbond update at step 1449780 DYNA> 1449800 2899.60000 -3785.03374 2017.68295 -5802.71669 295.71698 DYNA PROP> 21.25715 -3765.31847 2075.86906 19.71527 1151.54273 DYNA INTERN> 645.46246 957.13173 0.00000 386.77280 287.20621 DYNA EXTERN> -1841.54012 -3692.15558 0.00000 -2545.59419 0.00000 DYNA PRESS> 0.00000 -767.69516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1449800 2899.60000 -3785.03374 2017.68295 -5802.71669 295.71698 DYNA PROP> 21.25715 -3773.93044 2075.86906 11.10330 1151.54273 DYNA INTERN> 645.46246 957.13173 0.00000 386.77280 287.20621 DYNA EXTERN> -1841.54012 -3692.15558 0.00000 -2545.59419 0.00000 DYNA PRESS> 0.00000 -767.69516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449800 UPDECI: Nonbond update at step 1449820 UPDECI: Nonbond update at step 1449840 UPDECI: Nonbond update at step 1449860 UPDECI: Nonbond update at step 1449880 DYNA> 1449900 2899.80000 -3784.32438 2083.21753 -5867.54190 305.32190 DYNA PROP> 21.28601 -3763.87637 2141.62471 20.44800 1795.00569 DYNA INTERN> 672.22644 910.98440 0.00000 382.02364 281.75617 DYNA EXTERN> -1854.03762 -3736.34316 0.00000 -2524.15177 0.00000 DYNA PRESS> 0.00000 -1196.67046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1449900 UPDECI: Nonbond update at step 1449920 UPDECI: Nonbond update at step 1449940 UPDECI: Nonbond update at step 1449960 UPDECI: Nonbond update at step 1449980 DYNA> 1450000 2900.00000 -3783.03939 2032.77069 -5815.81008 297.92828 DYNA PROP> 21.48317 -3764.47187 2092.79857 18.56752 2423.46064 DYNA INTERN> 664.21059 980.70808 0.00000 361.52684 288.14430 DYNA EXTERN> -1851.89185 -3726.18210 0.00000 -2532.32594 0.00000 DYNA PRESS> 0.00000 -1615.64042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2900.00000 -3784.74835 2041.57677 -5826.32512 299.21892 AVER PROP> 21.21298 -3765.35478 2099.76425 19.39357 2156.70300 AVER INTERN> 662.61609 931.61135 0.00000 381.10578 303.90287 AVER EXTERN> -1843.53630 -3712.31667 0.00000 -2549.70825 0.00000 AVER PRESS> 0.00000 -1437.80200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2900.00000 1.26415 26.46733 27.06331 3.87912 FLUC PROP> 0.24622 0.66016 25.83601 1.24918 717.35238 FLUC INTERN> 18.23186 20.16509 0.00000 14.28827 13.12065 FLUC EXTERN> 18.78037 22.00950 0.00000 11.51520 0.00000 FLUC PRESS> 0.00000 478.23492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.74424002E-03 1.74424002E-03 E AT STEP 0 : -3766.2278 -3766.2278 CORR. COEFFICIENT : 0.76271853 0.76271853 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1450000 2900.00000 -3783.03939 2032.77069 -5815.81008 297.92828 DYNA PROP> 21.48317 -3763.92282 2092.79857 19.11657 2423.46064 DYNA INTERN> 664.21059 980.70808 0.00000 361.52684 288.14430 DYNA EXTERN> -1851.89185 -3726.18210 0.00000 -2532.32594 0.00000 DYNA PRESS> 0.00000 -1615.64042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450000 UPDECI: Nonbond update at step 1450020 UPDECI: Nonbond update at step 1450040 UPDECI: Nonbond update at step 1450060 UPDECI: Nonbond update at step 1450080 DYNA> 1450100 2900.20000 -3781.55194 2022.18723 -5803.73917 296.37714 DYNA PROP> 21.77785 -3764.33874 2083.32108 17.21319 1208.63618 DYNA INTERN> 682.07405 938.43954 0.00000 382.39465 301.51454 DYNA EXTERN> -1852.81556 -3720.70031 0.00000 -2534.64608 0.00000 DYNA PRESS> 0.00000 -805.75746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450100 UPDECI: Nonbond update at step 1450120 UPDECI: Nonbond update at step 1450140 UPDECI: Nonbond update at step 1450160 UPDECI: Nonbond update at step 1450180 DYNA> 1450200 2900.40000 -3783.82812 2023.20689 -5807.03501 296.52658 DYNA PROP> 21.26189 -3764.98592 2082.48710 18.84220 1191.11046 DYNA INTERN> 664.15201 966.25687 0.00000 354.23527 336.10055 DYNA EXTERN> -1842.23098 -3746.66703 0.00000 -2538.88170 0.00000 DYNA PRESS> 0.00000 -794.07364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1450200 2900.40000 -3783.82812 2023.20689 -5807.03501 296.52658 DYNA PROP> 21.26189 -3775.34391 2082.48710 8.48421 1191.11046 DYNA INTERN> 664.15201 966.25687 0.00000 354.23527 336.10055 DYNA EXTERN> -1842.23098 -3746.66703 0.00000 -2538.88170 0.00000 DYNA PRESS> 0.00000 -794.07364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450200 UPDECI: Nonbond update at step 1450220 UPDECI: Nonbond update at step 1450240 UPDECI: Nonbond update at step 1450260 UPDECI: Nonbond update at step 1450280 DYNA> 1450300 2900.60000 -3786.08107 2045.46715 -5831.54822 299.78911 DYNA PROP> 21.14595 -3764.32010 2103.28373 21.76097 2736.47271 DYNA INTERN> 683.96180 902.87110 0.00000 369.24509 305.57490 DYNA EXTERN> -1839.54619 -3709.46205 0.00000 -2544.19287 0.00000 DYNA PRESS> 0.00000 -1824.31514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450300 UPDECI: Nonbond update at step 1450320 UPDECI: Nonbond update at step 1450340 UPDECI: Nonbond update at step 1450360 UPDECI: Nonbond update at step 1450380 DYNA> 1450400 2900.80000 -3784.92118 2048.60451 -5833.52569 300.24892 DYNA PROP> 21.36532 -3764.25590 2107.57487 20.66529 2202.49351 DYNA INTERN> 650.44069 990.22194 0.00000 345.57918 307.42499 DYNA EXTERN> -1854.67359 -3724.67123 0.00000 -2547.84766 0.00000 DYNA PRESS> 0.00000 -1468.32901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1450400 2900.80000 -3784.92118 2048.60451 -5833.52569 300.24892 DYNA PROP> 21.36532 -3763.44170 2107.57487 21.47948 2202.49351 DYNA INTERN> 650.44069 990.22194 0.00000 345.57918 307.42499 DYNA EXTERN> -1854.67359 -3724.67123 0.00000 -2547.84766 0.00000 DYNA PRESS> 0.00000 -1468.32901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450400 UPDECI: Nonbond update at step 1450420 UPDECI: Nonbond update at step 1450440 UPDECI: Nonbond update at step 1450460 UPDECI: Nonbond update at step 1450480 DYNA> 1450500 2901.00000 -3783.83697 2033.25554 -5817.09251 297.99934 DYNA PROP> 21.49993 -3764.37111 2092.76893 19.46587 1159.49992 DYNA INTERN> 660.53704 965.01763 0.00000 362.13522 302.17619 DYNA EXTERN> -1847.89737 -3713.42727 0.00000 -2545.63395 0.00000 DYNA PRESS> 0.00000 -772.99995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450500 UPDECI: Nonbond update at step 1450520 UPDECI: Nonbond update at step 1450540 UPDECI: Nonbond update at step 1450560 UPDECI: Nonbond update at step 1450580 DYNA> 1450600 2901.20000 -3783.73973 2082.67309 -5866.41282 305.24211 DYNA PROP> 21.33691 -3763.44351 2141.65012 20.29622 2859.29438 DYNA INTERN> 685.11778 930.63224 0.00000 379.14565 277.52598 DYNA EXTERN> -1867.75664 -3728.37751 0.00000 -2542.70031 0.00000 DYNA PRESS> 0.00000 -1906.19625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1450600 2901.20000 -3783.73973 2082.67309 -5866.41282 305.24211 DYNA PROP> 21.33691 -3765.95206 2141.65012 17.78767 2859.29438 DYNA INTERN> 685.11778 930.63224 0.00000 379.14565 277.52598 DYNA EXTERN> -1867.75664 -3728.37751 0.00000 -2542.70031 0.00000 DYNA PRESS> 0.00000 -1906.19625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450600 UPDECI: Nonbond update at step 1450620 UPDECI: Nonbond update at step 1450640 UPDECI: Nonbond update at step 1450660 UPDECI: Nonbond update at step 1450680 DYNA> 1450700 2901.40000 -3782.93617 2059.46116 -5842.39732 301.84010 DYNA PROP> 21.35323 -3763.19541 2119.26136 19.74076 2479.39687 DYNA INTERN> 661.35627 941.05704 0.00000 373.71204 315.16039 DYNA EXTERN> -1896.82215 -3692.81753 0.00000 -2544.04339 0.00000 DYNA PRESS> 0.00000 -1652.93125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450700 UPDECI: Nonbond update at step 1450720 UPDECI: Nonbond update at step 1450740 UPDECI: Nonbond update at step 1450760 UPDECI: Nonbond update at step 1450780 DYNA> 1450800 2901.60000 -3782.50269 2048.32386 -5830.82655 300.20779 DYNA PROP> 21.36608 -3762.31195 2107.67248 20.19074 2917.44749 DYNA INTERN> 646.22789 956.00551 0.00000 382.90463 316.09977 DYNA EXTERN> -1889.13104 -3697.80047 0.00000 -2545.13286 0.00000 DYNA PRESS> 0.00000 -1944.96500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1450800 2901.60000 -3782.50269 2048.32386 -5830.82655 300.20779 DYNA PROP> 21.36608 -3765.32354 2107.67248 17.17915 2917.44749 DYNA INTERN> 646.22789 956.00551 0.00000 382.90463 316.09977 DYNA EXTERN> -1889.13104 -3697.80047 0.00000 -2545.13286 0.00000 DYNA PRESS> 0.00000 -1944.96500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450800 UPDECI: Nonbond update at step 1450820 UPDECI: Nonbond update at step 1450840 UPDECI: Nonbond update at step 1450860 UPDECI: Nonbond update at step 1450880 DYNA> 1450900 2901.80000 -3781.67254 2025.26196 -5806.93450 296.82778 DYNA PROP> 21.62839 -3762.44039 2085.19663 19.23214 1887.31509 DYNA INTERN> 694.75931 960.85978 0.00000 372.00723 299.33092 DYNA EXTERN> -1889.98002 -3693.76675 0.00000 -2550.14496 0.00000 DYNA PRESS> 0.00000 -1258.21006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1450900 UPDECI: Nonbond update at step 1450920 UPDECI: Nonbond update at step 1450940 UPDECI: Nonbond update at step 1450960 UPDECI: Nonbond update at step 1450980 DYNA> 1451000 2902.00000 -3781.95185 1998.92688 -5780.87873 292.96804 DYNA PROP> 21.50374 -3762.13210 2059.06898 19.81975 2188.86593 DYNA INTERN> 697.17707 950.54695 0.00000 389.40811 293.68829 DYNA EXTERN> -1883.25065 -3695.90463 0.00000 -2532.54387 0.00000 DYNA PRESS> 0.00000 -1459.24395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2902.00000 -3783.50616 2042.42675 -5825.93291 299.34350 AVER PROP> 21.41623 -3763.71866 2101.77713 19.78750 2111.54936 AVER INTERN> 676.11537 939.64310 0.00000 373.84964 303.92033 AVER EXTERN> -1861.75042 -3715.55554 0.00000 -2542.15538 0.00000 AVER PRESS> 0.00000 -1407.69957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2902.00000 1.36931 25.57313 26.44432 3.74807 FLUC PROP> 0.21907 0.89178 24.85612 1.18191 673.61205 FLUC INTERN> 19.06890 20.59945 0.00000 12.53412 12.31969 FLUC EXTERN> 16.44955 17.78278 0.00000 6.84470 0.00000 FLUC PRESS> 0.00000 449.07470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.68885406E-03 2.68885406E-03 E AT STEP 0 : -3765.0644 -3765.0644 CORR. COEFFICIENT : 0.87039926 0.87039926 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1451000 2902.00000 -3781.95185 1998.92688 -5780.87873 292.96804 DYNA PROP> 21.50374 -3749.46139 2059.06898 32.49046 2188.86593 DYNA INTERN> 697.17707 950.54695 0.00000 389.40811 293.68829 DYNA EXTERN> -1883.25065 -3695.90463 0.00000 -2532.54387 0.00000 DYNA PRESS> 0.00000 -1459.24395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451000 UPDECI: Nonbond update at step 1451020 UPDECI: Nonbond update at step 1451040 UPDECI: Nonbond update at step 1451060 UPDECI: Nonbond update at step 1451080 DYNA> 1451100 2902.20000 -3781.60479 2052.30203 -5833.90682 300.79084 DYNA PROP> 21.48188 -3762.04936 2112.07327 19.55543 1616.37326 DYNA INTERN> 669.98213 937.72951 0.00000 390.29308 302.95782 DYNA EXTERN> -1875.53529 -3733.87921 0.00000 -2525.45486 0.00000 DYNA PRESS> 0.00000 -1077.58217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451100 UPDECI: Nonbond update at step 1451120 UPDECI: Nonbond update at step 1451140 UPDECI: Nonbond update at step 1451160 UPDECI: Nonbond update at step 1451180 DYNA> 1451200 2902.40000 -3781.96803 2050.81181 -5832.77984 300.57243 DYNA PROP> 21.33732 -3762.03166 2109.32675 19.93637 1062.66923 DYNA INTERN> 641.52468 967.09896 0.00000 371.46348 324.34033 DYNA EXTERN> -1874.56004 -3746.28686 0.00000 -2516.36040 0.00000 DYNA PRESS> 0.00000 -708.44615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1451200 2902.40000 -3781.96803 2050.81181 -5832.77984 300.57243 DYNA PROP> 21.33732 -3769.09109 2109.32675 12.87695 1062.66923 DYNA INTERN> 641.52468 967.09896 0.00000 371.46348 324.34033 DYNA EXTERN> -1874.56004 -3746.28686 0.00000 -2516.36040 0.00000 DYNA PRESS> 0.00000 -708.44615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451200 UPDECI: Nonbond update at step 1451220 UPDECI: Nonbond update at step 1451240 UPDECI: Nonbond update at step 1451260 UPDECI: Nonbond update at step 1451280 DYNA> 1451300 2902.60000 -3781.03414 2055.15193 -5836.18607 301.20853 DYNA PROP> 21.56591 -3762.18213 2114.94974 18.85201 1918.79150 DYNA INTERN> 693.01237 933.43407 0.00000 382.44174 286.14795 DYNA EXTERN> -1870.67021 -3736.73281 0.00000 -2523.81919 0.00000 DYNA PRESS> 0.00000 -1279.19433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451300 UPDECI: Nonbond update at step 1451320 UPDECI: Nonbond update at step 1451340 UPDECI: Nonbond update at step 1451360 UPDECI: Nonbond update at step 1451380 DYNA> 1451400 2902.80000 -3781.17219 2005.82761 -5786.99981 293.97943 DYNA PROP> 21.81764 -3762.63741 2066.84043 18.53478 1507.97527 DYNA INTERN> 687.79471 936.47525 0.00000 386.64458 328.54976 DYNA EXTERN> -1859.62631 -3743.40691 0.00000 -2523.43089 0.00000 DYNA PRESS> 0.00000 -1005.31685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1451400 2902.80000 -3781.17219 2005.82761 -5786.99981 293.97943 DYNA PROP> 21.81764 -3760.77374 2066.84043 20.39845 1507.97527 DYNA INTERN> 687.79471 936.47525 0.00000 386.64458 328.54976 DYNA EXTERN> -1859.62631 -3743.40691 0.00000 -2523.43089 0.00000 DYNA PRESS> 0.00000 -1005.31685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451400 UPDECI: Nonbond update at step 1451420 UPDECI: Nonbond update at step 1451440 UPDECI: Nonbond update at step 1451460 UPDECI: Nonbond update at step 1451480 DYNA> 1451500 2903.00000 -3781.20078 1991.32975 -5772.53053 291.85458 DYNA PROP> 21.59442 -3762.12025 2051.80731 19.08053 1768.04199 DYNA INTERN> 684.55631 974.34516 0.00000 366.65459 303.53164 DYNA EXTERN> -1867.61433 -3708.37236 0.00000 -2525.63155 0.00000 DYNA PRESS> 0.00000 -1178.69466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451500 UPDECI: Nonbond update at step 1451520 UPDECI: Nonbond update at step 1451540 UPDECI: Nonbond update at step 1451560 UPDECI: Nonbond update at step 1451580 DYNA> 1451600 2903.20000 -3783.53033 2062.48959 -5846.01992 302.28396 DYNA PROP> 21.10509 -3761.99495 2120.54905 21.53538 4715.12721 DYNA INTERN> 671.76065 942.31957 0.00000 379.51624 307.35156 DYNA EXTERN> -1888.55061 -3728.76310 0.00000 -2529.65423 0.00000 DYNA PRESS> 0.00000 -3143.41814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1451600 2903.20000 -3783.53033 2062.48959 -5846.01992 302.28396 DYNA PROP> 21.10509 -3771.42450 2120.54905 12.10583 4715.12721 DYNA INTERN> 671.76065 942.31957 0.00000 379.51624 307.35156 DYNA EXTERN> -1888.55061 -3728.76310 0.00000 -2529.65423 0.00000 DYNA PRESS> 0.00000 -3143.41814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451600 UPDECI: Nonbond update at step 1451620 UPDECI: Nonbond update at step 1451640 UPDECI: Nonbond update at step 1451660 UPDECI: Nonbond update at step 1451680 DYNA> 1451700 2903.40000 -3781.80885 2036.76103 -5818.56988 298.51311 DYNA PROP> 21.30305 -3761.09700 2095.72705 20.71185 1469.15072 DYNA INTERN> 694.25937 949.58145 0.00000 360.62304 313.45157 DYNA EXTERN> -1859.44098 -3752.44509 0.00000 -2524.59924 0.00000 DYNA PRESS> 0.00000 -979.43381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451700 UPDECI: Nonbond update at step 1451720 UPDECI: Nonbond update at step 1451740 UPDECI: Nonbond update at step 1451760 UPDECI: Nonbond update at step 1451780 DYNA> 1451800 2903.60000 -3782.01099 2060.03692 -5842.04791 301.92449 DYNA PROP> 21.30305 -3761.58043 2119.10068 20.43055 923.67970 DYNA INTERN> 653.42344 955.57992 0.00000 388.31482 302.10606 DYNA EXTERN> -1881.59227 -3733.94806 0.00000 -2525.93182 0.00000 DYNA PRESS> 0.00000 -615.78646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1451800 2903.60000 -3782.01099 2060.03692 -5842.04791 301.92449 DYNA PROP> 21.30305 -3761.71916 2119.10068 20.29182 923.67970 DYNA INTERN> 653.42344 955.57992 0.00000 388.31482 302.10606 DYNA EXTERN> -1881.59227 -3733.94806 0.00000 -2525.93182 0.00000 DYNA PRESS> 0.00000 -615.78646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451800 UPDECI: Nonbond update at step 1451820 UPDECI: Nonbond update at step 1451840 UPDECI: Nonbond update at step 1451860 UPDECI: Nonbond update at step 1451880 DYNA> 1451900 2903.80000 -3781.44340 2068.68891 -5850.13230 303.19255 DYNA PROP> 21.19837 -3760.13576 2127.06672 21.30763 2956.38557 DYNA INTERN> 649.48370 938.25917 0.00000 385.69884 302.79518 DYNA EXTERN> -1866.53950 -3744.31351 0.00000 -2515.51618 0.00000 DYNA PRESS> 0.00000 -1970.92371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1451900 UPDECI: Nonbond update at step 1451920 UPDECI: Nonbond update at step 1451940 UPDECI: Nonbond update at step 1451960 UPDECI: Nonbond update at step 1451980 DYNA> 1452000 2904.00000 -3781.72698 2067.84285 -5849.56982 303.06855 DYNA PROP> 21.22631 -3760.00939 2125.84858 21.71759 1791.23359 DYNA INTERN> 652.82279 945.80738 0.00000 377.31367 305.94802 DYNA EXTERN> -1887.01319 -3733.11891 0.00000 -2511.32958 0.00000 DYNA PRESS> 0.00000 -1194.15573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2904.00000 -3781.50782 2046.48595 -5827.99378 299.93842 AVER PROP> 21.47814 -3761.66599 2106.02212 19.84183 2126.66719 AVER INTERN> 675.62419 939.63709 0.00000 380.07079 304.55506 AVER EXTERN> -1867.37962 -3737.62034 0.00000 -2522.88096 0.00000 AVER PRESS> 0.00000 -1417.77813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2904.00000 1.45266 25.03088 25.86220 3.66859 FLUC PROP> 0.25666 0.74576 24.22702 1.37211 772.19023 FLUC INTERN> 18.30204 18.79308 0.00000 13.70570 13.26935 FLUC EXTERN> 15.54329 14.34815 0.00000 5.19045 0.00000 FLUC PRESS> 0.00000 514.79349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98734637E-03 1.98734637E-03 E AT STEP 0 : -3762.6607 -3762.6607 CORR. COEFFICIENT : 0.76927878 0.76927878 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1452000 2904.00000 -3781.72698 2067.84285 -5849.56982 303.06855 DYNA PROP> 21.22631 -3762.51868 2125.84858 19.20829 1791.23359 DYNA INTERN> 652.82279 945.80738 0.00000 377.31367 305.94802 DYNA EXTERN> -1887.01319 -3733.11891 0.00000 -2511.32958 0.00000 DYNA PRESS> 0.00000 -1194.15573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452000 UPDECI: Nonbond update at step 1452020 UPDECI: Nonbond update at step 1452040 UPDECI: Nonbond update at step 1452060 UPDECI: Nonbond update at step 1452080 DYNA> 1452100 2904.20000 -3781.35532 2047.75758 -5829.11290 300.12480 DYNA PROP> 21.44449 -3760.54689 2106.62072 20.80843 2537.17060 DYNA INTERN> 678.58076 925.27448 0.00000 379.27863 285.44813 DYNA EXTERN> -1852.72469 -3730.99934 0.00000 -2513.97085 0.00000 DYNA PRESS> 0.00000 -1691.44707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452100 UPDECI: Nonbond update at step 1452120 UPDECI: Nonbond update at step 1452140 UPDECI: Nonbond update at step 1452160 UPDECI: Nonbond update at step 1452180 DYNA> 1452200 2904.40000 -3781.38146 2022.34501 -5803.72647 296.40026 DYNA PROP> 21.55521 -3761.39635 2081.72623 19.98511 1624.50281 DYNA INTERN> 675.28150 953.08581 0.00000 377.82461 310.85529 DYNA EXTERN> -1883.25426 -3723.99057 0.00000 -2513.52885 0.00000 DYNA PRESS> 0.00000 -1083.00187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1452200 2904.40000 -3781.38146 2022.34501 -5803.72647 296.40026 DYNA PROP> 21.55521 -3761.83582 2081.72623 19.54564 1624.50281 DYNA INTERN> 675.28150 953.08581 0.00000 377.82461 310.85529 DYNA EXTERN> -1883.25426 -3723.99057 0.00000 -2513.52885 0.00000 DYNA PRESS> 0.00000 -1083.00187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452200 UPDECI: Nonbond update at step 1452220 UPDECI: Nonbond update at step 1452240 UPDECI: Nonbond update at step 1452260 UPDECI: Nonbond update at step 1452280 DYNA> 1452300 2904.60000 -3782.39821 2069.42980 -5851.82801 303.30113 DYNA PROP> 21.64262 -3762.30126 2129.00948 20.09695 2101.86043 DYNA INTERN> 704.56968 894.28061 0.00000 348.12295 317.31014 DYNA EXTERN> -1855.84252 -3739.11222 0.00000 -2521.15664 0.00000 DYNA PRESS> 0.00000 -1401.24028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452300 UPDECI: Nonbond update at step 1452320 UPDECI: Nonbond update at step 1452340 UPDECI: Nonbond update at step 1452360 UPDECI: Nonbond update at step 1452380 DYNA> 1452400 2904.80000 -3782.53209 2076.66933 -5859.20142 304.36218 DYNA PROP> 21.37248 -3762.24364 2135.84700 20.28845 1860.60986 DYNA INTERN> 675.63639 915.84391 0.00000 379.75913 308.37877 DYNA EXTERN> -1880.71324 -3729.87540 0.00000 -2528.23100 0.00000 DYNA PRESS> 0.00000 -1240.40657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1452400 2904.80000 -3782.53209 2076.66933 -5859.20142 304.36218 DYNA PROP> 21.37248 -3758.05078 2135.84700 24.48132 1860.60986 DYNA INTERN> 675.63639 915.84391 0.00000 379.75913 308.37877 DYNA EXTERN> -1880.71324 -3729.87540 0.00000 -2528.23100 0.00000 DYNA PRESS> 0.00000 -1240.40657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452400 UPDECI: Nonbond update at step 1452420 UPDECI: Nonbond update at step 1452440 UPDECI: Nonbond update at step 1452460 UPDECI: Nonbond update at step 1452480 DYNA> 1452500 2905.00000 -3784.45232 2050.72343 -5835.17575 300.55948 DYNA PROP> 21.00706 -3761.54228 2107.62735 22.91003 2655.37158 DYNA INTERN> 665.35147 925.71942 0.00000 364.23805 310.49922 DYNA EXTERN> -1857.86022 -3707.67070 0.00000 -2535.45297 0.00000 DYNA PRESS> 0.00000 -1770.24772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452500 UPDECI: Nonbond update at step 1452520 UPDECI: Nonbond update at step 1452540 UPDECI: Nonbond update at step 1452560 UPDECI: Nonbond update at step 1452580 DYNA> 1452600 2905.20000 -3781.89320 2055.93348 -5837.82668 301.32308 DYNA PROP> 21.59762 -3761.59747 2115.13841 20.29573 3396.12574 DYNA INTERN> 698.07980 930.56048 0.00000 375.45919 296.95327 DYNA EXTERN> -1893.62137 -3710.41428 0.00000 -2534.84377 0.00000 DYNA PRESS> 0.00000 -2264.08383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1452600 2905.20000 -3781.89320 2055.93348 -5837.82668 301.32308 DYNA PROP> 21.59762 -3764.42843 2115.13841 17.46477 3396.12574 DYNA INTERN> 698.07980 930.56048 0.00000 375.45919 296.95327 DYNA EXTERN> -1893.62137 -3710.41428 0.00000 -2534.84377 0.00000 DYNA PRESS> 0.00000 -2264.08383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452600 UPDECI: Nonbond update at step 1452620 UPDECI: Nonbond update at step 1452640 UPDECI: Nonbond update at step 1452660 UPDECI: Nonbond update at step 1452680 DYNA> 1452700 2905.40000 -3781.96956 2053.93109 -5835.90066 301.02960 DYNA PROP> 21.36577 -3760.31147 2112.65518 21.65809 2061.30538 DYNA INTERN> 659.22191 944.46429 0.00000 386.42704 316.53215 DYNA EXTERN> -1915.68628 -3686.90601 0.00000 -2539.95374 0.00000 DYNA PRESS> 0.00000 -1374.20359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452700 UPDECI: Nonbond update at step 1452720 UPDECI: Nonbond update at step 1452740 UPDECI: Nonbond update at step 1452760 UPDECI: Nonbond update at step 1452780 DYNA> 1452800 2905.60000 -3780.35583 2041.74534 -5822.10116 299.24363 DYNA PROP> 21.60182 -3760.32358 2102.07101 20.03225 902.12860 DYNA INTERN> 667.41633 961.18627 0.00000 357.85775 316.43021 DYNA EXTERN> -1880.30214 -3728.05298 0.00000 -2516.63660 0.00000 DYNA PRESS> 0.00000 -601.41907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1452800 2905.60000 -3780.35583 2041.74534 -5822.10116 299.24363 DYNA PROP> 21.60182 -3759.84471 2102.07101 20.51112 902.12860 DYNA INTERN> 667.41633 961.18627 0.00000 357.85775 316.43021 DYNA EXTERN> -1880.30214 -3728.05298 0.00000 -2516.63660 0.00000 DYNA PRESS> 0.00000 -601.41907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452800 UPDECI: Nonbond update at step 1452820 UPDECI: Nonbond update at step 1452840 UPDECI: Nonbond update at step 1452860 UPDECI: Nonbond update at step 1452880 DYNA> 1452900 2905.80000 -3779.79912 2011.52908 -5791.32820 294.81505 DYNA PROP> 21.97568 -3760.42594 2072.77358 19.37319 2646.10617 DYNA INTERN> 713.81009 944.00096 0.00000 371.67593 291.76613 DYNA EXTERN> -1863.05738 -3707.41230 0.00000 -2542.11163 0.00000 DYNA PRESS> 0.00000 -1764.07078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1452900 UPDECI: Nonbond update at step 1452920 UPDECI: Nonbond update at step 1452940 UPDECI: Nonbond update at step 1452960 UPDECI: Nonbond update at step 1452980 DYNA> 1453000 2906.00000 -3780.16150 2072.58005 -5852.74155 303.76284 DYNA PROP> 21.69654 -3760.65489 2132.81173 19.50661 3148.38025 DYNA INTERN> 703.38645 936.02791 0.00000 351.09353 281.41613 DYNA EXTERN> -1867.95985 -3712.41970 0.00000 -2544.28602 0.00000 DYNA PRESS> 0.00000 -2098.92016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2906.00000 -3781.13149 2041.47771 -5822.60920 299.20440 AVER PROP> 21.56359 -3761.17626 2101.35136 19.95523 2040.26952 AVER INTERN> 682.30254 934.65129 0.00000 376.87720 305.98759 AVER EXTERN> -1872.53854 -3721.56484 0.00000 -2528.32443 0.00000 AVER PRESS> 0.00000 -1360.17968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2906.00000 1.29120 23.93723 24.68434 3.50830 FLUC PROP> 0.23377 0.73817 23.23402 1.22212 754.64238 FLUC INTERN> 18.99501 20.56418 0.00000 13.29186 12.32876 FLUC EXTERN> 18.40061 21.18713 0.00000 11.00056 0.00000 FLUC PRESS> 0.00000 503.09492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03614288E-03 1.03614288E-03 E AT STEP 0 : -3761.6948 -3761.6948 CORR. COEFFICIENT : 0.40520216 0.40520216 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1453000 2906.00000 -3780.16150 2072.58005 -5852.74155 303.76284 DYNA PROP> 21.69654 -3764.36651 2132.81173 15.79498 3148.38025 DYNA INTERN> 703.38645 936.02791 0.00000 351.09353 281.41613 DYNA EXTERN> -1867.95985 -3712.41970 0.00000 -2544.28602 0.00000 DYNA PRESS> 0.00000 -2098.92016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453000 UPDECI: Nonbond update at step 1453020 UPDECI: Nonbond update at step 1453040 UPDECI: Nonbond update at step 1453060 UPDECI: Nonbond update at step 1453080 DYNA> 1453100 2906.20000 -3779.56794 2032.63935 -5812.20728 297.90903 DYNA PROP> 21.93798 -3761.57589 2094.43308 17.99205 2686.82884 DYNA INTERN> 720.52947 909.44384 0.00000 358.14160 295.85130 DYNA EXTERN> -1836.64325 -3720.46341 0.00000 -2539.06683 0.00000 DYNA PRESS> 0.00000 -1791.21923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453100 UPDECI: Nonbond update at step 1453120 UPDECI: Nonbond update at step 1453140 UPDECI: Nonbond update at step 1453160 UPDECI: Nonbond update at step 1453180 DYNA> 1453200 2906.40000 -3782.77574 2032.17108 -5814.94681 297.84040 DYNA PROP> 21.38722 -3761.86510 2090.58354 20.91064 2394.42438 DYNA INTERN> 693.01273 907.59944 0.00000 352.71189 309.83215 DYNA EXTERN> -1871.92231 -3667.61334 0.00000 -2538.56738 0.00000 DYNA PRESS> 0.00000 -1596.28292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1453200 2906.40000 -3782.77574 2032.17108 -5814.94681 297.84040 DYNA PROP> 21.38722 -3759.23224 2090.58354 23.54349 2394.42438 DYNA INTERN> 693.01273 907.59944 0.00000 352.71189 309.83215 DYNA EXTERN> -1871.92231 -3667.61334 0.00000 -2538.56738 0.00000 DYNA PRESS> 0.00000 -1596.28292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453200 UPDECI: Nonbond update at step 1453220 UPDECI: Nonbond update at step 1453240 UPDECI: Nonbond update at step 1453260 UPDECI: Nonbond update at step 1453280 DYNA> 1453300 2906.60000 -3782.37729 2047.65527 -5830.03257 300.10980 DYNA PROP> 21.36861 -3761.84332 2106.01252 20.53398 2340.03575 DYNA INTERN> 687.04268 909.40899 0.00000 378.99004 289.53874 DYNA EXTERN> -1855.18063 -3712.21400 0.00000 -2527.61839 0.00000 DYNA PRESS> 0.00000 -1560.02383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453300 UPDECI: Nonbond update at step 1453320 UPDECI: Nonbond update at step 1453340 UPDECI: Nonbond update at step 1453360 UPDECI: Nonbond update at step 1453380 DYNA> 1453400 2906.80000 -3782.50640 2041.48414 -5823.99054 299.20534 DYNA PROP> 21.20662 -3761.40568 2099.94349 21.10072 1233.18361 DYNA INTERN> 640.89397 933.87436 0.00000 379.08015 298.96645 DYNA EXTERN> -1825.63483 -3718.27760 0.00000 -2532.89305 0.00000 DYNA PRESS> 0.00000 -822.12241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1453400 2906.80000 -3782.50640 2041.48414 -5823.99054 299.20534 DYNA PROP> 21.20662 -3765.20761 2099.94349 17.29880 1233.18361 DYNA INTERN> 640.89397 933.87436 0.00000 379.08015 298.96645 DYNA EXTERN> -1825.63483 -3718.27760 0.00000 -2532.89305 0.00000 DYNA PRESS> 0.00000 -822.12241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453400 UPDECI: Nonbond update at step 1453420 UPDECI: Nonbond update at step 1453440 UPDECI: Nonbond update at step 1453460 UPDECI: Nonbond update at step 1453480 DYNA> 1453500 2907.00000 -3781.30837 2020.67781 -5801.98619 296.15591 DYNA PROP> 21.27829 -3761.61817 2080.05372 19.69020 1982.56116 DYNA INTERN> 668.43242 946.78682 0.00000 360.48078 317.14515 DYNA EXTERN> -1839.87664 -3718.06931 0.00000 -2536.88541 0.00000 DYNA PRESS> 0.00000 -1321.70744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453500 UPDECI: Nonbond update at step 1453520 UPDECI: Nonbond update at step 1453540 UPDECI: Nonbond update at step 1453560 UPDECI: Nonbond update at step 1453580 DYNA> 1453600 2907.20000 -3780.20836 2043.67121 -5823.87957 299.52589 DYNA PROP> 21.37135 -3760.73306 2103.38783 19.47530 1784.35117 DYNA INTERN> 676.78191 936.85934 0.00000 374.74906 306.56629 DYNA EXTERN> -1872.82986 -3722.25492 0.00000 -2523.75141 0.00000 DYNA PRESS> 0.00000 -1189.56745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1453600 2907.20000 -3780.20836 2043.67121 -5823.87957 299.52589 DYNA PROP> 21.37135 -3764.35390 2103.38783 15.85446 1784.35117 DYNA INTERN> 676.78191 936.85934 0.00000 374.74906 306.56629 DYNA EXTERN> -1872.82986 -3722.25492 0.00000 -2523.75141 0.00000 DYNA PRESS> 0.00000 -1189.56745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453600 UPDECI: Nonbond update at step 1453620 UPDECI: Nonbond update at step 1453640 UPDECI: Nonbond update at step 1453660 UPDECI: Nonbond update at step 1453680 DYNA> 1453700 2907.40000 -3780.89163 2027.34142 -5808.23304 297.13255 DYNA PROP> 21.45614 -3760.98344 2086.99181 19.90819 1852.50835 DYNA INTERN> 661.19736 952.84612 0.00000 405.08574 306.36628 DYNA EXTERN> -1893.82580 -3709.63357 0.00000 -2530.26918 0.00000 DYNA PRESS> 0.00000 -1235.00557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453700 UPDECI: Nonbond update at step 1453720 UPDECI: Nonbond update at step 1453740 UPDECI: Nonbond update at step 1453760 UPDECI: Nonbond update at step 1453780 DYNA> 1453800 2907.60000 -3780.79531 2042.00157 -5822.79688 299.28118 DYNA PROP> 21.19423 -3760.47803 2101.40383 20.31728 2459.98427 DYNA INTERN> 667.95251 902.60009 0.00000 381.73529 313.41555 DYNA EXTERN> -1876.38679 -3686.67482 0.00000 -2525.43870 0.00000 DYNA PRESS> 0.00000 -1639.98952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1453800 2907.60000 -3780.79531 2042.00157 -5822.79688 299.28118 DYNA PROP> 21.19423 -3754.73621 2101.40383 26.05910 2459.98427 DYNA INTERN> 667.95251 902.60009 0.00000 381.73529 313.41555 DYNA EXTERN> -1876.38679 -3686.67482 0.00000 -2525.43870 0.00000 DYNA PRESS> 0.00000 -1639.98952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453800 UPDECI: Nonbond update at step 1453820 UPDECI: Nonbond update at step 1453840 UPDECI: Nonbond update at step 1453860 UPDECI: Nonbond update at step 1453880 DYNA> 1453900 2907.80000 -3780.91893 2062.23374 -5843.15267 302.24646 DYNA PROP> 21.35597 -3760.51419 2121.28984 20.40473 1863.83937 DYNA INTERN> 671.02368 926.39819 0.00000 373.67818 306.04940 DYNA EXTERN> -1847.77265 -3746.22865 0.00000 -2526.30081 0.00000 DYNA PRESS> 0.00000 -1242.55958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1453900 UPDECI: Nonbond update at step 1453920 UPDECI: Nonbond update at step 1453940 UPDECI: Nonbond update at step 1453960 UPDECI: Nonbond update at step 1453980 DYNA> 1454000 2908.00000 -3780.75721 2047.22180 -5827.97901 300.04627 DYNA PROP> 21.30031 -3761.01183 2106.23077 19.74539 2572.72100 DYNA INTERN> 678.39255 940.11980 0.00000 372.73224 294.09393 DYNA EXTERN> -1835.67321 -3734.97512 0.00000 -2542.66918 0.00000 DYNA PRESS> 0.00000 -1715.14733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2908.00000 -3781.01702 2043.93465 -5824.95168 299.56450 AVER PROP> 21.44135 -3761.16892 2103.47597 19.84810 2096.01783 AVER INTERN> 675.73969 934.60614 0.00000 369.08817 303.67121 AVER EXTERN> -1862.28994 -3712.58753 0.00000 -2533.17940 0.00000 AVER PRESS> 0.00000 -1397.34522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2908.00000 1.17209 24.92398 25.59140 3.65292 FLUC PROP> 0.21818 0.53160 24.25103 1.15932 723.53901 FLUC INTERN> 17.81247 20.22342 0.00000 14.39432 12.15185 FLUC EXTERN> 18.86870 17.03828 0.00000 6.51509 0.00000 FLUC PRESS> 0.00000 482.35934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.23919132E-03 1.23919132E-03 E AT STEP 0 : -3761.7891 -3761.7891 CORR. COEFFICIENT : 0.67292135 0.67292135 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1454000 2908.00000 -3780.75721 2047.22180 -5827.97901 300.04627 DYNA PROP> 21.30031 -3764.19717 2106.23077 16.56004 2572.72100 DYNA INTERN> 678.39255 940.11980 0.00000 372.73224 294.09393 DYNA EXTERN> -1835.67321 -3734.97512 0.00000 -2542.66918 0.00000 DYNA PRESS> 0.00000 -1715.14733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454000 UPDECI: Nonbond update at step 1454020 UPDECI: Nonbond update at step 1454040 UPDECI: Nonbond update at step 1454060 UPDECI: Nonbond update at step 1454080 DYNA> 1454100 2908.20000 -3781.68618 2038.66658 -5820.35276 298.79240 DYNA PROP> 21.26367 -3761.05350 2096.48881 20.63268 2214.89263 DYNA INTERN> 660.45223 915.20177 0.00000 403.00944 306.81872 DYNA EXTERN> -1856.75845 -3704.29557 0.00000 -2544.78090 0.00000 DYNA PRESS> 0.00000 -1476.59509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454100 UPDECI: Nonbond update at step 1454120 UPDECI: Nonbond update at step 1454140 UPDECI: Nonbond update at step 1454160 UPDECI: Nonbond update at step 1454180 DYNA> 1454200 2908.40000 -3779.58442 2011.85425 -5791.43867 294.86271 DYNA PROP> 21.54484 -3760.95223 2070.91495 18.63219 2224.59031 DYNA INTERN> 687.59626 913.95656 0.00000 401.44424 304.20624 DYNA EXTERN> -1824.43670 -3726.24575 0.00000 -2547.95952 0.00000 DYNA PRESS> 0.00000 -1483.06021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1454200 2908.40000 -3779.58442 2011.85425 -5791.43867 294.86271 DYNA PROP> 21.54484 -3759.00206 2070.91495 20.58236 2224.59031 DYNA INTERN> 687.59626 913.95656 0.00000 401.44424 304.20624 DYNA EXTERN> -1824.43670 -3726.24575 0.00000 -2547.95952 0.00000 DYNA PRESS> 0.00000 -1483.06021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454200 UPDECI: Nonbond update at step 1454220 UPDECI: Nonbond update at step 1454240 UPDECI: Nonbond update at step 1454260 UPDECI: Nonbond update at step 1454280 DYNA> 1454300 2908.60000 -3779.95228 2049.01727 -5828.96956 300.30942 DYNA PROP> 21.42023 -3760.38072 2107.56644 19.57157 2021.47445 DYNA INTERN> 677.63560 949.95450 0.00000 351.64436 299.46004 DYNA EXTERN> -1853.19593 -3702.57332 0.00000 -2551.89480 0.00000 DYNA PRESS> 0.00000 -1347.64963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454300 UPDECI: Nonbond update at step 1454320 UPDECI: Nonbond update at step 1454340 UPDECI: Nonbond update at step 1454360 UPDECI: Nonbond update at step 1454380 DYNA> 1454400 2908.80000 -3780.62994 2057.71884 -5838.34878 301.58474 DYNA PROP> 21.29569 -3761.08158 2116.22985 19.54836 2550.64266 DYNA INTERN> 647.30677 940.28919 0.00000 372.54116 310.33204 DYNA EXTERN> -1850.64633 -3691.84477 0.00000 -2566.32684 0.00000 DYNA PRESS> 0.00000 -1700.42844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1454400 2908.80000 -3780.62994 2057.71884 -5838.34878 301.58474 DYNA PROP> 21.29569 -3761.06245 2116.22985 19.56749 2550.64266 DYNA INTERN> 647.30677 940.28919 0.00000 372.54116 310.33204 DYNA EXTERN> -1850.64633 -3691.84477 0.00000 -2566.32684 0.00000 DYNA PRESS> 0.00000 -1700.42844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454400 UPDECI: Nonbond update at step 1454420 UPDECI: Nonbond update at step 1454440 UPDECI: Nonbond update at step 1454460 UPDECI: Nonbond update at step 1454480 DYNA> 1454500 2909.00000 -3780.73435 2051.85775 -5832.59211 300.72573 DYNA PROP> 21.30786 -3760.37707 2108.97938 20.35729 1594.12932 DYNA INTERN> 684.65718 908.74814 0.00000 374.25215 289.08523 DYNA EXTERN> -1839.13762 -3698.63300 0.00000 -2551.56419 0.00000 DYNA PRESS> 0.00000 -1062.75288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454500 UPDECI: Nonbond update at step 1454520 UPDECI: Nonbond update at step 1454540 UPDECI: Nonbond update at step 1454560 UPDECI: Nonbond update at step 1454580 DYNA> 1454600 2909.20000 -3779.34527 1990.08165 -5769.42692 291.67166 DYNA PROP> 21.28470 -3760.52175 2048.57490 18.82352 2276.57845 DYNA INTERN> 652.00337 960.15793 0.00000 387.37843 312.07421 DYNA EXTERN> -1801.03691 -3742.78620 0.00000 -2537.21776 0.00000 DYNA PRESS> 0.00000 -1517.71896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1454600 2909.20000 -3779.34527 1990.08165 -5769.42692 291.67166 DYNA PROP> 21.28470 -3764.68211 2048.57490 14.66316 2276.57845 DYNA INTERN> 652.00337 960.15793 0.00000 387.37843 312.07421 DYNA EXTERN> -1801.03691 -3742.78620 0.00000 -2537.21776 0.00000 DYNA PRESS> 0.00000 -1517.71896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454600 UPDECI: Nonbond update at step 1454620 UPDECI: Nonbond update at step 1454640 UPDECI: Nonbond update at step 1454660 UPDECI: Nonbond update at step 1454680 DYNA> 1454700 2909.40000 -3778.61536 2042.24408 -5820.85944 299.31672 DYNA PROP> 21.45847 -3760.57870 2101.26916 18.03666 3031.80301 DYNA INTERN> 695.81368 937.26146 0.00000 372.96075 285.71209 DYNA EXTERN> -1838.46412 -3724.21013 0.00000 -2549.93317 0.00000 DYNA PRESS> 0.00000 -2021.20200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454700 UPDECI: Nonbond update at step 1454720 UPDECI: Nonbond update at step 1454740 UPDECI: Nonbond update at step 1454760 UPDECI: Nonbond update at step 1454780 DYNA> 1454800 2909.60000 -3778.69372 2053.32374 -5832.01746 300.94059 DYNA PROP> 21.46064 -3759.55657 2111.84250 19.13716 2415.20875 DYNA INTERN> 684.64407 963.65063 0.00000 369.15215 279.06457 DYNA EXTERN> -1857.21473 -3735.17420 0.00000 -2536.13996 0.00000 DYNA PRESS> 0.00000 -1610.13916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1454800 2909.60000 -3778.69372 2053.32374 -5832.01746 300.94059 DYNA PROP> 21.46064 -3756.63754 2111.84250 22.05618 2415.20875 DYNA INTERN> 684.64407 963.65063 0.00000 369.15215 279.06457 DYNA EXTERN> -1857.21473 -3735.17420 0.00000 -2536.13996 0.00000 DYNA PRESS> 0.00000 -1610.13916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454800 UPDECI: Nonbond update at step 1454820 UPDECI: Nonbond update at step 1454840 UPDECI: Nonbond update at step 1454860 UPDECI: Nonbond update at step 1454880 DYNA> 1454900 2909.80000 -3779.41014 2057.14478 -5836.55492 301.50061 DYNA PROP> 20.94922 -3759.02770 2114.65443 20.38244 1746.44523 DYNA INTERN> 655.43321 920.89738 0.00000 399.87534 296.35330 DYNA EXTERN> -1857.58231 -3719.07452 0.00000 -2532.45732 0.00000 DYNA PRESS> 0.00000 -1164.29682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1454900 UPDECI: Nonbond update at step 1454920 UPDECI: Nonbond update at step 1454940 UPDECI: Nonbond update at step 1454960 UPDECI: Nonbond update at step 1454980 DYNA> 1455000 2910.00000 -3779.79705 2052.24364 -5832.04069 300.78229 DYNA PROP> 21.14860 -3759.93504 2110.11537 19.86202 2663.96917 DYNA INTERN> 657.92365 953.71727 0.00000 391.62136 310.50143 DYNA EXTERN> -1886.43034 -3708.55385 0.00000 -2550.82022 0.00000 DYNA PRESS> 0.00000 -1775.97945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2910.00000 -3779.84395 2042.27656 -5822.12050 299.32148 AVER PROP> 21.28617 -3760.36082 2100.72185 19.48313 2151.65850 AVER INTERN> 670.26943 931.17068 0.00000 383.18586 305.58559 AVER EXTERN> -1844.42870 -3721.35080 0.00000 -2546.55257 0.00000 AVER PRESS> 0.00000 -1434.43900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2910.00000 1.25008 22.15273 22.78799 3.24676 FLUC PROP> 0.21242 0.65258 21.47782 1.13123 774.27222 FLUC INTERN> 17.52096 19.19369 0.00000 16.11709 11.27242 FLUC EXTERN> 16.58917 18.33146 0.00000 8.08245 0.00000 FLUC PRESS> 0.00000 516.18148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92053673E-03 1.92053673E-03 E AT STEP 0 : -3761.3220 -3761.3220 CORR. COEFFICIENT : 0.84957356 0.84957356 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1455000 2910.00000 -3779.79705 2052.24364 -5832.04069 300.78229 DYNA PROP> 21.14860 -3759.71409 2110.11537 20.08296 2663.96917 DYNA INTERN> 657.92365 953.71727 0.00000 391.62136 310.50143 DYNA EXTERN> -1886.43034 -3708.55385 0.00000 -2550.82022 0.00000 DYNA PRESS> 0.00000 -1775.97945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455000 UPDECI: Nonbond update at step 1455020 UPDECI: Nonbond update at step 1455040 UPDECI: Nonbond update at step 1455060 UPDECI: Nonbond update at step 1455080 DYNA> 1455100 2910.20000 -3779.55049 2057.46413 -5837.01462 301.54741 DYNA PROP> 20.93039 -3758.30051 2114.24777 21.24998 1790.95711 DYNA INTERN> 650.88129 951.09306 0.00000 365.45845 307.82160 DYNA EXTERN> -1831.37169 -3751.81567 0.00000 -2529.08166 0.00000 DYNA PRESS> 0.00000 -1193.97140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455100 UPDECI: Nonbond update at step 1455120 UPDECI: Nonbond update at step 1455140 UPDECI: Nonbond update at step 1455160 UPDECI: Nonbond update at step 1455180 DYNA> 1455200 2910.40000 -3778.20908 2062.14217 -5840.35126 302.23304 DYNA PROP> 21.28039 -3757.70378 2120.00852 20.50531 1685.93866 DYNA INTERN> 677.26467 932.18267 0.00000 409.17606 297.43894 DYNA EXTERN> -1845.74386 -3777.62978 0.00000 -2533.03995 0.00000 DYNA PRESS> 0.00000 -1123.95911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1455200 2910.40000 -3778.20908 2062.14217 -5840.35126 302.23304 DYNA PROP> 21.28039 -3756.26829 2120.00852 21.94080 1685.93866 DYNA INTERN> 677.26467 932.18267 0.00000 409.17606 297.43894 DYNA EXTERN> -1845.74386 -3777.62978 0.00000 -2533.03995 0.00000 DYNA PRESS> 0.00000 -1123.95911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455200 UPDECI: Nonbond update at step 1455220 UPDECI: Nonbond update at step 1455240 UPDECI: Nonbond update at step 1455260 UPDECI: Nonbond update at step 1455280 DYNA> 1455300 2910.60000 -3775.58806 2030.21588 -5805.80394 297.55384 DYNA PROP> 21.54352 -3758.02150 2090.54779 17.56656 2183.88845 DYNA INTERN> 672.05794 940.72065 0.00000 395.60928 310.60062 DYNA EXTERN> -1895.93890 -3695.44682 0.00000 -2533.40671 0.00000 DYNA PRESS> 0.00000 -1455.92563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455300 UPDECI: Nonbond update at step 1455320 UPDECI: Nonbond update at step 1455340 UPDECI: Nonbond update at step 1455360 UPDECI: Nonbond update at step 1455380 DYNA> 1455400 2910.80000 -3776.87671 2023.58467 -5800.46138 296.58195 DYNA PROP> 21.59410 -3758.01992 2083.12420 18.85678 2086.84252 DYNA INTERN> 681.03946 952.66048 0.00000 362.96684 314.27041 DYNA EXTERN> -1847.08867 -3732.30679 0.00000 -2532.00311 0.00000 DYNA PRESS> 0.00000 -1391.22835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1455400 2910.80000 -3776.87671 2023.58467 -5800.46138 296.58195 DYNA PROP> 21.59410 -3754.15827 2083.12420 22.71844 2086.84252 DYNA INTERN> 681.03946 952.66048 0.00000 362.96684 314.27041 DYNA EXTERN> -1847.08867 -3732.30679 0.00000 -2532.00311 0.00000 DYNA PRESS> 0.00000 -1391.22835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455400 UPDECI: Nonbond update at step 1455420 UPDECI: Nonbond update at step 1455440 UPDECI: Nonbond update at step 1455460 UPDECI: Nonbond update at step 1455480 DYNA> 1455500 2911.00000 -3778.39654 2045.56049 -5823.95703 299.80279 DYNA PROP> 21.24806 -3758.03737 2103.38694 20.35917 1117.58023 DYNA INTERN> 689.53917 927.76535 0.00000 377.38087 285.88396 DYNA EXTERN> -1840.19267 -3725.88322 0.00000 -2538.45050 0.00000 DYNA PRESS> 0.00000 -745.05348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455500 UPDECI: Nonbond update at step 1455520 UPDECI: Nonbond update at step 1455540 UPDECI: Nonbond update at step 1455560 UPDECI: Nonbond update at step 1455580 DYNA> 1455600 2911.20000 -3777.18632 2066.58996 -5843.77628 302.88492 DYNA PROP> 21.60030 -3758.48848 2126.29210 18.69784 3224.37424 DYNA INTERN> 682.53232 911.19531 0.00000 362.12544 310.73310 DYNA EXTERN> -1842.77948 -3722.30749 0.00000 -2545.27549 0.00000 DYNA PRESS> 0.00000 -2149.58283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1455600 2911.20000 -3777.18632 2066.58996 -5843.77628 302.88492 DYNA PROP> 21.60030 -3759.43369 2126.29210 17.75263 3224.37424 DYNA INTERN> 682.53232 911.19531 0.00000 362.12544 310.73310 DYNA EXTERN> -1842.77948 -3722.30749 0.00000 -2545.27549 0.00000 DYNA PRESS> 0.00000 -2149.58283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455600 UPDECI: Nonbond update at step 1455620 UPDECI: Nonbond update at step 1455640 UPDECI: Nonbond update at step 1455660 UPDECI: Nonbond update at step 1455680 DYNA> 1455700 2911.40000 -3778.37091 2061.12530 -5839.49621 302.08401 DYNA PROP> 21.44347 -3758.84044 2120.67056 19.53047 2790.79354 DYNA INTERN> 654.47987 938.07659 0.00000 366.72173 329.86755 DYNA EXTERN> -1865.27229 -3721.44511 0.00000 -2541.92455 0.00000 DYNA PRESS> 0.00000 -1860.52903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455700 UPDECI: Nonbond update at step 1455720 UPDECI: Nonbond update at step 1455740 UPDECI: Nonbond update at step 1455760 UPDECI: Nonbond update at step 1455780 DYNA> 1455800 2911.60000 -3781.14975 2115.73629 -5896.88604 310.08794 DYNA PROP> 21.11350 -3758.75663 2172.56676 22.39313 2684.66602 DYNA INTERN> 664.32178 900.10401 0.00000 369.94376 289.76497 DYNA EXTERN> -1870.84320 -3700.56373 0.00000 -2549.61364 0.00000 DYNA PRESS> 0.00000 -1789.77735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1455800 2911.60000 -3781.14975 2115.73629 -5896.88604 310.08794 DYNA PROP> 21.11350 -3766.60466 2172.56676 14.54509 2684.66602 DYNA INTERN> 664.32178 900.10401 0.00000 369.94376 289.76497 DYNA EXTERN> -1870.84320 -3700.56373 0.00000 -2549.61364 0.00000 DYNA PRESS> 0.00000 -1789.77735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455800 UPDECI: Nonbond update at step 1455820 UPDECI: Nonbond update at step 1455840 UPDECI: Nonbond update at step 1455860 UPDECI: Nonbond update at step 1455880 DYNA> 1455900 2911.80000 -3780.71411 2071.35868 -5852.07278 303.58384 DYNA PROP> 21.12805 -3757.76055 2128.24702 22.95356 2283.33984 DYNA INTERN> 647.86067 910.19760 0.00000 386.60951 313.78069 DYNA EXTERN> -1852.57295 -3724.25589 0.00000 -2533.69240 0.00000 DYNA PRESS> 0.00000 -1522.22656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1455900 UPDECI: Nonbond update at step 1455920 UPDECI: Nonbond update at step 1455940 UPDECI: Nonbond update at step 1455960 UPDECI: Nonbond update at step 1455980 DYNA> 1456000 2912.00000 -3775.86317 2036.88286 -5812.74602 298.53097 DYNA PROP> 21.69123 -3756.92106 2097.45469 18.94211 1624.72960 DYNA INTERN> 682.84723 925.87796 0.00000 350.48391 301.22668 DYNA EXTERN> -1837.12932 -3711.75121 0.00000 -2524.30128 0.00000 DYNA PRESS> 0.00000 -1083.15307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2912.00000 -3777.93915 2049.16433 -5827.10348 300.33097 AVER PROP> 21.36738 -3758.29201 2108.10702 19.64714 2095.80152 AVER INTERN> 671.95873 941.22958 0.00000 378.01740 306.22495 AVER EXTERN> -1858.45011 -3728.20744 0.00000 -2537.87659 0.00000 AVER PRESS> 0.00000 -1397.20101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2912.00000 1.26488 24.47961 25.11578 3.58780 FLUC PROP> 0.23280 0.65565 23.79765 1.19861 768.86105 FLUC INTERN> 18.05681 19.73109 0.00000 12.46443 13.89469 FLUC EXTERN> 20.61313 16.91242 0.00000 6.79381 0.00000 FLUC PRESS> 0.00000 512.57403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.12310755E-05 7.12310755E-05 E AT STEP 0 : -3758.3277 -3758.3277 CORR. COEFFICIENT : 3.13621463E-02 3.13621463E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1456000 2912.00000 -3775.86317 2036.88286 -5812.74602 298.53097 DYNA PROP> 21.69123 -3749.51271 2097.45469 26.35046 1624.72960 DYNA INTERN> 682.84723 925.87796 0.00000 350.48391 301.22668 DYNA EXTERN> -1837.12932 -3711.75121 0.00000 -2524.30128 0.00000 DYNA PRESS> 0.00000 -1083.15307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456000 UPDECI: Nonbond update at step 1456020 UPDECI: Nonbond update at step 1456040 UPDECI: Nonbond update at step 1456060 UPDECI: Nonbond update at step 1456080 DYNA> 1456100 2912.20000 -3776.17773 1987.30718 -5763.48491 291.26503 DYNA PROP> 21.74236 -3757.50297 2047.84974 18.67476 2501.11937 DYNA INTERN> 701.89963 948.61493 0.00000 377.23280 298.16577 DYNA EXTERN> -1838.32467 -3730.13895 0.00000 -2520.93442 0.00000 DYNA PRESS> 0.00000 -1667.41291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456100 UPDECI: Nonbond update at step 1456120 UPDECI: Nonbond update at step 1456140 UPDECI: Nonbond update at step 1456160 UPDECI: Nonbond update at step 1456180 DYNA> 1456200 2912.40000 -3776.10029 2030.11199 -5806.21228 297.53861 DYNA PROP> 21.56686 -3756.58972 2090.27149 19.51056 2336.92972 DYNA INTERN> 684.01962 944.30530 0.00000 395.99062 310.90773 DYNA EXTERN> -1914.32305 -3696.40735 0.00000 -2530.70515 0.00000 DYNA PRESS> 0.00000 -1557.95315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1456200 2912.40000 -3776.10029 2030.11199 -5806.21228 297.53861 DYNA PROP> 21.56686 -3753.74456 2090.27149 22.35573 2336.92972 DYNA INTERN> 684.01962 944.30530 0.00000 395.99062 310.90773 DYNA EXTERN> -1914.32305 -3696.40735 0.00000 -2530.70515 0.00000 DYNA PRESS> 0.00000 -1557.95315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456200 UPDECI: Nonbond update at step 1456220 UPDECI: Nonbond update at step 1456240 UPDECI: Nonbond update at step 1456260 UPDECI: Nonbond update at step 1456280 DYNA> 1456300 2912.60000 -3778.43302 2058.66171 -5837.09473 301.72293 DYNA PROP> 21.35664 -3757.31602 2117.30434 21.11701 -106.76751 DYNA INTERN> 651.07303 978.73402 0.00000 368.76004 280.26959 DYNA EXTERN> -1865.47532 -3727.87340 0.00000 -2522.58269 0.00000 DYNA PRESS> 0.00000 71.17834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456300 UPDECI: Nonbond update at step 1456320 UPDECI: Nonbond update at step 1456340 UPDECI: Nonbond update at step 1456360 UPDECI: Nonbond update at step 1456380 DYNA> 1456400 2912.80000 -3777.18379 2057.91612 -5835.09991 301.61366 DYNA PROP> 21.43525 -3757.57447 2117.49583 19.60932 2846.48666 DYNA INTERN> 673.35703 974.63409 0.00000 363.56358 306.90956 DYNA EXTERN> -1919.17154 -3709.50409 0.00000 -2524.88853 0.00000 DYNA PRESS> 0.00000 -1897.65777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1456400 2912.80000 -3777.18379 2057.91612 -5835.09991 301.61366 DYNA PROP> 21.43525 -3759.88346 2117.49583 17.30033 2846.48666 DYNA INTERN> 673.35703 974.63409 0.00000 363.56358 306.90956 DYNA EXTERN> -1919.17154 -3709.50409 0.00000 -2524.88853 0.00000 DYNA PRESS> 0.00000 -1897.65777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456400 UPDECI: Nonbond update at step 1456420 UPDECI: Nonbond update at step 1456440 UPDECI: Nonbond update at step 1456460 UPDECI: Nonbond update at step 1456480 DYNA> 1456500 2913.00000 -3778.45162 2117.43156 -5895.88318 310.33640 DYNA PROP> 20.99757 -3756.43235 2174.58683 22.01927 1572.14895 DYNA INTERN> 651.27098 902.32616 0.00000 384.55160 299.43784 DYNA EXTERN> -1912.92549 -3709.39170 0.00000 -2511.15256 0.00000 DYNA PRESS> 0.00000 -1048.09930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456500 UPDECI: Nonbond update at step 1456520 UPDECI: Nonbond update at step 1456540 UPDECI: Nonbond update at step 1456560 UPDECI: Nonbond update at step 1456580 DYNA> 1456600 2913.20000 -3774.46386 2065.65698 -5840.12084 302.74818 DYNA PROP> 21.53899 -3755.67819 2126.30413 18.78567 2840.36184 DYNA INTERN> 697.85983 934.69651 0.00000 365.81198 300.62965 DYNA EXTERN> -1902.47802 -3729.99787 0.00000 -2506.64292 0.00000 DYNA PRESS> 0.00000 -1893.57456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1456600 2913.20000 -3774.46386 2065.65698 -5840.12084 302.74818 DYNA PROP> 21.53899 -3749.95596 2126.30413 24.50790 2840.36184 DYNA INTERN> 697.85983 934.69651 0.00000 365.81198 300.62965 DYNA EXTERN> -1902.47802 -3729.99787 0.00000 -2506.64292 0.00000 DYNA PRESS> 0.00000 -1893.57456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456600 UPDECI: Nonbond update at step 1456620 UPDECI: Nonbond update at step 1456640 UPDECI: Nonbond update at step 1456660 UPDECI: Nonbond update at step 1456680 DYNA> 1456700 2913.40000 -3775.95626 2050.74705 -5826.70331 300.56294 DYNA PROP> 21.35991 -3756.02365 2110.06003 19.93261 3833.35379 DYNA INTERN> 683.44973 925.89667 0.00000 392.08877 300.17216 DYNA EXTERN> -1910.94749 -3695.52232 0.00000 -2521.84083 0.00000 DYNA PRESS> 0.00000 -2555.56920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456700 UPDECI: Nonbond update at step 1456720 UPDECI: Nonbond update at step 1456740 UPDECI: Nonbond update at step 1456760 UPDECI: Nonbond update at step 1456780 DYNA> 1456800 2913.60000 -3773.31491 1998.05736 -5771.37228 292.84060 DYNA PROP> 21.83148 -3756.27610 2059.38054 17.03881 1843.21594 DYNA INTERN> 700.52930 947.81176 0.00000 386.70634 319.00841 DYNA EXTERN> -1893.72710 -3717.76855 0.00000 -2513.93244 0.00000 DYNA PRESS> 0.00000 -1228.81063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1456800 2913.60000 -3773.31491 1998.05736 -5771.37228 292.84060 DYNA PROP> 21.83148 -3754.68543 2059.38054 18.62949 1843.21594 DYNA INTERN> 700.52930 947.81176 0.00000 386.70634 319.00841 DYNA EXTERN> -1893.72710 -3717.76855 0.00000 -2513.93244 0.00000 DYNA PRESS> 0.00000 -1228.81063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456800 UPDECI: Nonbond update at step 1456820 UPDECI: Nonbond update at step 1456840 UPDECI: Nonbond update at step 1456860 UPDECI: Nonbond update at step 1456880 DYNA> 1456900 2913.80000 -3774.67600 2016.37078 -5791.04678 295.52466 DYNA PROP> 21.66765 -3756.53634 2076.55379 18.13966 2432.76196 DYNA INTERN> 701.94951 922.73295 0.00000 389.97304 312.61691 DYNA EXTERN> -1879.29731 -3718.57411 0.00000 -2520.44776 0.00000 DYNA PRESS> 0.00000 -1621.84131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1456900 UPDECI: Nonbond update at step 1456920 UPDECI: Nonbond update at step 1456940 UPDECI: Nonbond update at step 1456960 UPDECI: Nonbond update at step 1456980 DYNA> 1457000 2914.00000 -3775.52698 2046.72464 -5822.25163 299.97341 DYNA PROP> 21.50739 -3756.71136 2106.35986 18.81562 2092.26496 DYNA INTERN> 678.13373 932.85482 0.00000 375.85689 296.17741 DYNA EXTERN> -1862.17638 -3713.33492 0.00000 -2529.76317 0.00000 DYNA PRESS> 0.00000 -1394.84330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2914.00000 -3776.35277 2048.27950 -5824.63228 300.20129 AVER PROP> 21.44603 -3756.53829 2107.72639 19.81449 2088.26465 AVER INTERN> 677.54399 940.48946 0.00000 377.07170 303.19326 AVER EXTERN> -1885.96870 -3717.50853 0.00000 -2519.45346 0.00000 AVER PRESS> 0.00000 -1392.17644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2914.00000 1.33282 25.91279 26.61579 3.79785 FLUC PROP> 0.23546 0.59596 25.13165 1.28463 810.90062 FLUC INTERN> 17.92936 20.70154 0.00000 13.58921 11.71486 FLUC EXTERN> 20.34145 17.18269 0.00000 6.56377 0.00000 FLUC PRESS> 0.00000 540.60042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.12701541E-03 1.12701541E-03 E AT STEP 0 : -3757.1024 -3757.1024 CORR. COEFFICIENT : 0.54590899 0.54590899 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1457000 2914.00000 -3775.52698 2046.72464 -5822.25163 299.97341 DYNA PROP> 21.50739 -3753.51511 2106.35986 22.01187 2092.26496 DYNA INTERN> 678.13373 932.85482 0.00000 375.85689 296.17741 DYNA EXTERN> -1862.17638 -3713.33492 0.00000 -2529.76317 0.00000 DYNA PRESS> 0.00000 -1394.84330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457000 UPDECI: Nonbond update at step 1457020 UPDECI: Nonbond update at step 1457040 UPDECI: Nonbond update at step 1457060 UPDECI: Nonbond update at step 1457080 DYNA> 1457100 2914.20000 -3774.20179 2022.24091 -5796.44269 296.38501 DYNA PROP> 21.90593 -3756.74664 2083.43954 17.45515 1200.17724 DYNA INTERN> 713.82824 952.58679 0.00000 381.06367 296.02703 DYNA EXTERN> -1903.95238 -3703.90093 0.00000 -2532.09513 0.00000 DYNA PRESS> 0.00000 -800.11816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457100 UPDECI: Nonbond update at step 1457120 UPDECI: Nonbond update at step 1457140 UPDECI: Nonbond update at step 1457160 UPDECI: Nonbond update at step 1457180 DYNA> 1457200 2914.40000 -3776.02255 2062.64515 -5838.66770 302.30676 DYNA PROP> 21.50041 -3756.54722 2122.32718 19.47533 1839.42190 DYNA INTERN> 674.96761 923.57737 0.00000 377.73911 291.24783 DYNA EXTERN> -1874.12302 -3706.82998 0.00000 -2525.24661 0.00000 DYNA PRESS> 0.00000 -1226.28126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1457200 2914.40000 -3776.02255 2062.64515 -5838.66770 302.30676 DYNA PROP> 21.50041 -3756.50759 2122.32718 19.51496 1839.42190 DYNA INTERN> 674.96761 923.57737 0.00000 377.73911 291.24783 DYNA EXTERN> -1874.12302 -3706.82998 0.00000 -2525.24661 0.00000 DYNA PRESS> 0.00000 -1226.28126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457200 UPDECI: Nonbond update at step 1457220 UPDECI: Nonbond update at step 1457240 UPDECI: Nonbond update at step 1457260 UPDECI: Nonbond update at step 1457280 DYNA> 1457300 2914.60000 -3777.40240 2051.25802 -5828.66042 300.63783 DYNA PROP> 21.14775 -3757.28098 2109.86435 20.12142 2098.99520 DYNA INTERN> 631.60702 972.62370 0.00000 396.14503 290.59187 DYNA EXTERN> -1862.62542 -3719.27366 0.00000 -2537.72896 0.00000 DYNA PRESS> 0.00000 -1399.33013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457300 UPDECI: Nonbond update at step 1457320 UPDECI: Nonbond update at step 1457340 UPDECI: Nonbond update at step 1457360 UPDECI: Nonbond update at step 1457380 DYNA> 1457400 2914.80000 -3777.42521 2026.92389 -5804.34909 297.07136 DYNA PROP> 21.22356 -3756.90274 2085.27578 20.52247 2793.53745 DYNA INTERN> 691.84702 929.28674 0.00000 384.84537 306.04924 DYNA EXTERN> -1857.84569 -3708.34686 0.00000 -2550.18490 0.00000 DYNA PRESS> 0.00000 -1862.35830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1457400 2914.80000 -3777.42521 2026.92389 -5804.34909 297.07136 DYNA PROP> 21.22356 -3757.33252 2085.27578 20.09268 2793.53745 DYNA INTERN> 691.84702 929.28674 0.00000 384.84537 306.04924 DYNA EXTERN> -1857.84569 -3708.34686 0.00000 -2550.18490 0.00000 DYNA PRESS> 0.00000 -1862.35830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457400 UPDECI: Nonbond update at step 1457420 UPDECI: Nonbond update at step 1457440 UPDECI: Nonbond update at step 1457460 UPDECI: Nonbond update at step 1457480 DYNA> 1457500 2915.00000 -3776.09596 2008.78984 -5784.88581 294.41358 DYNA PROP> 21.62518 -3757.86750 2069.72191 18.22847 706.10884 DYNA INTERN> 683.20814 952.81717 0.00000 393.74719 282.33440 DYNA EXTERN> -1858.52562 -3685.86485 0.00000 -2552.60223 0.00000 DYNA PRESS> 0.00000 -470.73923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457500 UPDECI: Nonbond update at step 1457520 UPDECI: Nonbond update at step 1457540 UPDECI: Nonbond update at step 1457560 UPDECI: Nonbond update at step 1457580 DYNA> 1457600 2915.20000 -3777.55790 2022.40726 -5799.96516 296.40939 DYNA PROP> 21.40785 -3758.24213 2081.68113 19.31577 1904.34313 DYNA INTERN> 670.52065 951.65117 0.00000 380.88373 302.22100 DYNA EXTERN> -1860.97965 -3703.68901 0.00000 -2540.57304 0.00000 DYNA PRESS> 0.00000 -1269.56209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1457600 2915.20000 -3777.55790 2022.40726 -5799.96516 296.40939 DYNA PROP> 21.40785 -3758.94683 2081.68113 18.61107 1904.34313 DYNA INTERN> 670.52065 951.65117 0.00000 380.88373 302.22100 DYNA EXTERN> -1860.97965 -3703.68901 0.00000 -2540.57304 0.00000 DYNA PRESS> 0.00000 -1269.56209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457600 UPDECI: Nonbond update at step 1457620 UPDECI: Nonbond update at step 1457640 UPDECI: Nonbond update at step 1457660 UPDECI: Nonbond update at step 1457680 DYNA> 1457700 2915.40000 -3777.71190 2101.97181 -5879.68371 308.07058 DYNA PROP> 21.48069 -3757.60432 2161.12940 20.10758 2091.88074 DYNA INTERN> 673.90235 901.47570 0.00000 397.71317 268.06122 DYNA EXTERN> -1846.14742 -3740.04491 0.00000 -2534.64382 0.00000 DYNA PRESS> 0.00000 -1394.58716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457700 UPDECI: Nonbond update at step 1457720 UPDECI: Nonbond update at step 1457740 UPDECI: Nonbond update at step 1457760 UPDECI: Nonbond update at step 1457780 DYNA> 1457800 2915.60000 -3776.77730 1990.51510 -5767.29240 291.73519 DYNA PROP> 21.59186 -3757.82172 2050.67625 18.95558 1954.36275 DYNA INTERN> 672.42039 960.61245 0.00000 408.37851 305.88869 DYNA EXTERN> -1865.43103 -3700.20812 0.00000 -2548.95329 0.00000 DYNA PRESS> 0.00000 -1302.90850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1457800 2915.60000 -3776.77730 1990.51510 -5767.29240 291.73519 DYNA PROP> 21.59186 -3761.04515 2050.67625 15.73215 1954.36275 DYNA INTERN> 672.42039 960.61245 0.00000 408.37851 305.88869 DYNA EXTERN> -1865.43103 -3700.20812 0.00000 -2548.95329 0.00000 DYNA PRESS> 0.00000 -1302.90850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457800 UPDECI: Nonbond update at step 1457820 UPDECI: Nonbond update at step 1457840 UPDECI: Nonbond update at step 1457860 UPDECI: Nonbond update at step 1457880 DYNA> 1457900 2915.80000 -3775.11348 2036.74609 -5811.85957 298.51092 DYNA PROP> 21.55544 -3756.25645 2096.47678 18.85703 1198.86191 DYNA INTERN> 659.41360 968.60930 0.00000 384.74833 301.95349 DYNA EXTERN> -1888.15348 -3691.64290 0.00000 -2546.78791 0.00000 DYNA PRESS> 0.00000 -799.24127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1457900 UPDECI: Nonbond update at step 1457920 UPDECI: Nonbond update at step 1457940 UPDECI: Nonbond update at step 1457960 UPDECI: Nonbond update at step 1457980 DYNA> 1458000 2916.00000 -3774.94328 2030.35596 -5805.29924 297.57437 DYNA PROP> 21.33244 -3755.48025 2089.17616 19.46303 3214.65352 DYNA INTERN> 670.52410 930.86314 0.00000 387.30565 323.42907 DYNA EXTERN> -1846.07929 -3733.60460 0.00000 -2537.73732 0.00000 DYNA PRESS> 0.00000 -2143.10235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2916.00000 -3776.78963 2042.27011 -5819.05974 299.32054 AVER PROP> 21.40176 -3757.06751 2101.44291 19.72211 2143.35028 AVER INTERN> 670.26383 941.61906 0.00000 389.48451 299.85836 AVER EXTERN> -1865.99054 -3713.35790 0.00000 -2540.93706 0.00000 AVER PRESS> 0.00000 -1428.90019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2916.00000 1.39246 26.78020 27.50750 3.92498 FLUC PROP> 0.24608 0.65328 26.00987 1.33133 758.37641 FLUC INTERN> 18.33692 21.16378 0.00000 10.17441 12.17981 FLUC EXTERN> 17.83347 19.52178 0.00000 9.17436 0.00000 FLUC PRESS> 0.00000 505.58427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.31827685E-04 -1.31827685E-04 E AT STEP 0 : -3757.0015 -3757.0015 CORR. COEFFICIENT : -5.82525381E-02 -5.82525381E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1458000 2916.00000 -3774.94328 2030.35596 -5805.29924 297.57437 DYNA PROP> 21.33244 -3759.88484 2089.17616 15.05844 3214.65352 DYNA INTERN> 670.52410 930.86314 0.00000 387.30565 323.42907 DYNA EXTERN> -1846.07929 -3733.60460 0.00000 -2537.73732 0.00000 DYNA PRESS> 0.00000 -2143.10235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458000 UPDECI: Nonbond update at step 1458020 UPDECI: Nonbond update at step 1458040 UPDECI: Nonbond update at step 1458060 UPDECI: Nonbond update at step 1458080 DYNA> 1458100 2916.20000 -3775.22236 2009.85661 -5785.07897 294.56993 DYNA PROP> 21.58729 -3755.81825 2069.56798 19.40410 2288.98108 DYNA INTERN> 654.05453 979.23878 0.00000 410.82699 300.72481 DYNA EXTERN> -1879.41094 -3714.07850 0.00000 -2536.43463 0.00000 DYNA PRESS> 0.00000 -1525.98738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458100 UPDECI: Nonbond update at step 1458120 UPDECI: Nonbond update at step 1458140 UPDECI: Nonbond update at step 1458160 UPDECI: Nonbond update at step 1458180 DYNA> 1458200 2916.40000 -3775.55407 2071.72049 -5847.27456 303.63686 DYNA PROP> 21.44217 -3755.24617 2130.75311 20.30790 2295.65311 DYNA INTERN> 685.52324 911.27112 0.00000 409.72671 272.22450 DYNA EXTERN> -1866.89476 -3728.66797 0.00000 -2530.45741 0.00000 DYNA PRESS> 0.00000 -1530.43540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1458200 2916.40000 -3775.55407 2071.72049 -5847.27456 303.63686 DYNA PROP> 21.44217 -3755.63906 2130.75311 19.91501 2295.65311 DYNA INTERN> 685.52324 911.27112 0.00000 409.72671 272.22450 DYNA EXTERN> -1866.89476 -3728.66797 0.00000 -2530.45741 0.00000 DYNA PRESS> 0.00000 -1530.43540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458200 UPDECI: Nonbond update at step 1458220 UPDECI: Nonbond update at step 1458240 UPDECI: Nonbond update at step 1458260 UPDECI: Nonbond update at step 1458280 DYNA> 1458300 2916.60000 -3777.17395 2086.00387 -5863.17782 305.73027 DYNA PROP> 21.15828 -3755.29052 2143.36820 21.88344 2513.51465 DYNA INTERN> 677.31990 931.55186 0.00000 380.28193 313.24051 DYNA EXTERN> -1891.44733 -3750.66688 0.00000 -2523.45780 0.00000 DYNA PRESS> 0.00000 -1675.67643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458300 UPDECI: Nonbond update at step 1458320 UPDECI: Nonbond update at step 1458340 UPDECI: Nonbond update at step 1458360 UPDECI: Nonbond update at step 1458380 DYNA> 1458400 2916.80000 -3774.69811 2040.38494 -5815.08305 299.04424 DYNA PROP> 21.46942 -3755.32076 2100.11863 19.37735 292.33230 DYNA INTERN> 682.66973 963.34716 0.00000 366.78359 286.52193 DYNA EXTERN> -1859.96664 -3733.04591 0.00000 -2521.39290 0.00000 DYNA PRESS> 0.00000 -194.88820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1458400 2916.80000 -3774.69811 2040.38494 -5815.08305 299.04424 DYNA PROP> 21.46942 -3758.58195 2100.11863 16.11616 292.33230 DYNA INTERN> 682.66973 963.34716 0.00000 366.78359 286.52193 DYNA EXTERN> -1859.96664 -3733.04591 0.00000 -2521.39290 0.00000 DYNA PRESS> 0.00000 -194.88820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458400 UPDECI: Nonbond update at step 1458420 UPDECI: Nonbond update at step 1458440 UPDECI: Nonbond update at step 1458460 UPDECI: Nonbond update at step 1458480 DYNA> 1458500 2917.00000 -3772.93048 2036.01115 -5808.94164 298.40321 DYNA PROP> 21.73146 -3754.86136 2096.55691 18.06912 2399.22370 DYNA INTERN> 675.03580 931.98545 0.00000 376.30266 312.18371 DYNA EXTERN> -1870.67084 -3707.91721 0.00000 -2525.86122 0.00000 DYNA PRESS> 0.00000 -1599.48246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458500 UPDECI: Nonbond update at step 1458520 UPDECI: Nonbond update at step 1458540 UPDECI: Nonbond update at step 1458560 UPDECI: Nonbond update at step 1458580 DYNA> 1458600 2917.20000 -3774.92645 2023.13779 -5798.06424 296.51645 DYNA PROP> 21.31451 -3754.89140 2081.53902 20.03505 1969.29429 DYNA INTERN> 668.85920 953.95455 0.00000 376.91349 292.90858 DYNA EXTERN> -1849.94573 -3707.31148 0.00000 -2533.44284 0.00000 DYNA PRESS> 0.00000 -1312.86286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1458600 2917.20000 -3774.92645 2023.13779 -5798.06424 296.51645 DYNA PROP> 21.31451 -3759.24680 2081.53902 15.67965 1969.29429 DYNA INTERN> 668.85920 953.95455 0.00000 376.91349 292.90858 DYNA EXTERN> -1849.94573 -3707.31148 0.00000 -2533.44284 0.00000 DYNA PRESS> 0.00000 -1312.86286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458600 UPDECI: Nonbond update at step 1458620 UPDECI: Nonbond update at step 1458640 UPDECI: Nonbond update at step 1458660 UPDECI: Nonbond update at step 1458680 DYNA> 1458700 2917.40000 -3775.72993 2021.19288 -5796.92280 296.23140 DYNA PROP> 21.26853 -3755.31907 2079.27672 20.41085 1321.59726 DYNA INTERN> 650.36278 963.52576 0.00000 366.84439 306.79636 DYNA EXTERN> -1847.33136 -3692.81714 0.00000 -2544.30360 0.00000 DYNA PRESS> 0.00000 -881.06484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458700 UPDECI: Nonbond update at step 1458720 UPDECI: Nonbond update at step 1458740 UPDECI: Nonbond update at step 1458760 UPDECI: Nonbond update at step 1458780 DYNA> 1458800 2917.60000 -3776.39024 2017.87638 -5794.26662 295.74533 DYNA PROP> 20.96926 -3755.10736 2075.11778 21.28288 1528.97127 DYNA INTERN> 639.37437 936.69567 0.00000 383.84544 318.08165 DYNA EXTERN> -1840.34444 -3691.83883 0.00000 -2540.08049 0.00000 DYNA PRESS> 0.00000 -1019.31418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1458800 2917.60000 -3776.39024 2017.87638 -5794.26662 295.74533 DYNA PROP> 20.96926 -3754.69157 2075.11778 21.69867 1528.97127 DYNA INTERN> 639.37437 936.69567 0.00000 383.84544 318.08165 DYNA EXTERN> -1840.34444 -3691.83883 0.00000 -2540.08049 0.00000 DYNA PRESS> 0.00000 -1019.31418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458800 UPDECI: Nonbond update at step 1458820 UPDECI: Nonbond update at step 1458840 UPDECI: Nonbond update at step 1458860 UPDECI: Nonbond update at step 1458880 DYNA> 1458900 2917.80000 -3774.33685 2068.68178 -5843.01863 303.19150 DYNA PROP> 21.43878 -3755.15014 2127.91037 19.18671 1976.29260 DYNA INTERN> 675.38214 912.42117 0.00000 385.60604 299.64196 DYNA EXTERN> -1843.61564 -3738.73698 0.00000 -2533.71731 0.00000 DYNA PRESS> 0.00000 -1317.52840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1458900 UPDECI: Nonbond update at step 1458920 UPDECI: Nonbond update at step 1458940 UPDECI: Nonbond update at step 1458960 UPDECI: Nonbond update at step 1458980 DYNA> 1459000 2918.00000 -3774.18045 2022.31062 -5796.49107 296.39522 DYNA PROP> 21.50727 -3754.88703 2081.81244 19.29341 2491.39987 DYNA INTERN> 702.39829 924.08275 0.00000 378.17235 307.32841 DYNA EXTERN> -1863.51701 -3708.85109 0.00000 -2536.10477 0.00000 DYNA PRESS> 0.00000 -1660.93325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2918.00000 -3774.90204 2042.24479 -5817.14683 299.31683 AVER PROP> 21.45213 -3755.20783 2101.32548 19.69421 2073.14204 AVER INTERN> 674.64839 932.48130 0.00000 387.63140 302.25138 AVER EXTERN> -1864.03241 -3717.55333 0.00000 -2532.57356 0.00000 AVER PRESS> 0.00000 -1382.09469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2918.00000 1.14689 25.89708 26.60541 3.79554 FLUC PROP> 0.22246 0.31663 25.30583 1.20594 704.59753 FLUC INTERN> 17.67588 20.93087 0.00000 13.88092 11.93392 FLUC EXTERN> 18.74790 21.35948 0.00000 7.53674 0.00000 FLUC PRESS> 0.00000 469.73169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.94209778E-04 2.94209778E-04 E AT STEP 0 : -3755.3551 -3755.3551 CORR. COEFFICIENT : 0.26823417 0.26823417 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1459000 2918.00000 -3774.18045 2022.31062 -5796.49107 296.39522 DYNA PROP> 21.50727 -3755.50985 2081.81244 18.67060 2491.39987 DYNA INTERN> 702.39829 924.08275 0.00000 378.17235 307.32841 DYNA EXTERN> -1863.51701 -3708.85109 0.00000 -2536.10477 0.00000 DYNA PRESS> 0.00000 -1660.93325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459000 UPDECI: Nonbond update at step 1459020 UPDECI: Nonbond update at step 1459040 UPDECI: Nonbond update at step 1459060 UPDECI: Nonbond update at step 1459080 DYNA> 1459100 2918.20000 -3773.68794 2039.06363 -5812.75157 298.85059 DYNA PROP> 21.58634 -3755.64700 2099.23846 18.04094 1733.17093 DYNA INTERN> 682.76163 935.02306 0.00000 370.38590 305.30034 DYNA EXTERN> -1832.19464 -3745.34245 0.00000 -2528.68541 0.00000 DYNA PRESS> 0.00000 -1155.44729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459100 UPDECI: Nonbond update at step 1459120 UPDECI: Nonbond update at step 1459140 UPDECI: Nonbond update at step 1459160 UPDECI: Nonbond update at step 1459180 DYNA> 1459200 2918.40000 -3777.83833 2107.20788 -5885.04621 308.83799 DYNA PROP> 20.82084 -3755.05013 2162.95820 22.78820 1103.84502 DYNA INTERN> 621.54809 892.56608 0.00000 383.77971 310.07557 DYNA EXTERN> -1821.74529 -3732.11789 0.00000 -2539.15248 0.00000 DYNA PRESS> 0.00000 -735.89668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1459200 2918.40000 -3777.83833 2107.20788 -5885.04621 308.83799 DYNA PROP> 20.82084 -3758.22648 2162.95820 19.61185 1103.84502 DYNA INTERN> 621.54809 892.56608 0.00000 383.77971 310.07557 DYNA EXTERN> -1821.74529 -3732.11789 0.00000 -2539.15248 0.00000 DYNA PRESS> 0.00000 -735.89668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459200 UPDECI: Nonbond update at step 1459220 UPDECI: Nonbond update at step 1459240 UPDECI: Nonbond update at step 1459260 UPDECI: Nonbond update at step 1459280 DYNA> 1459300 2918.60000 -3774.77116 2061.08557 -5835.85673 302.07818 DYNA PROP> 21.45663 -3755.47487 2120.25858 19.29629 2823.81714 DYNA INTERN> 670.01168 955.76721 0.00000 366.28613 303.41833 DYNA EXTERN> -1864.56138 -3723.42890 0.00000 -2543.34980 0.00000 DYNA PRESS> 0.00000 -1882.54476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459300 UPDECI: Nonbond update at step 1459320 UPDECI: Nonbond update at step 1459340 UPDECI: Nonbond update at step 1459360 UPDECI: Nonbond update at step 1459380 DYNA> 1459400 2918.80000 -3775.77995 2051.75705 -5827.53700 300.71097 DYNA PROP> 21.26070 -3755.30274 2109.38813 20.47721 2321.45748 DYNA INTERN> 659.58746 919.14373 0.00000 364.97155 296.06583 DYNA EXTERN> -1859.92626 -3667.79482 0.00000 -2539.58449 0.00000 DYNA PRESS> 0.00000 -1547.63832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1459400 2918.80000 -3775.77995 2051.75705 -5827.53700 300.71097 DYNA PROP> 21.26070 -3758.75269 2109.38813 17.02726 2321.45748 DYNA INTERN> 659.58746 919.14373 0.00000 364.97155 296.06583 DYNA EXTERN> -1859.92626 -3667.79482 0.00000 -2539.58449 0.00000 DYNA PRESS> 0.00000 -1547.63832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459400 UPDECI: Nonbond update at step 1459420 UPDECI: Nonbond update at step 1459440 UPDECI: Nonbond update at step 1459460 UPDECI: Nonbond update at step 1459480 DYNA> 1459500 2919.00000 -3774.87970 2015.97101 -5790.85070 295.46607 DYNA PROP> 21.56676 -3755.59521 2074.63838 19.28448 2833.04526 DYNA INTERN> 700.00223 956.42946 0.00000 378.83384 317.96635 DYNA EXTERN> -1892.29144 -3697.32672 0.00000 -2554.46443 0.00000 DYNA PRESS> 0.00000 -1888.69684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459500 UPDECI: Nonbond update at step 1459520 UPDECI: Nonbond update at step 1459540 UPDECI: Nonbond update at step 1459560 UPDECI: Nonbond update at step 1459580 DYNA> 1459600 2919.20000 -3776.90924 2068.81712 -5845.72636 303.21134 DYNA PROP> 20.80775 -3754.95253 2124.68129 21.95671 899.27502 DYNA INTERN> 615.07093 934.37203 0.00000 398.83089 316.39844 DYNA EXTERN> -1866.76103 -3707.61824 0.00000 -2536.01938 0.00000 DYNA PRESS> 0.00000 -599.51668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1459600 2919.20000 -3776.90924 2068.81712 -5845.72636 303.21134 DYNA PROP> 20.80775 -3764.77029 2124.68129 12.13896 899.27502 DYNA INTERN> 615.07093 934.37203 0.00000 398.83089 316.39844 DYNA EXTERN> -1866.76103 -3707.61824 0.00000 -2536.01938 0.00000 DYNA PRESS> 0.00000 -599.51668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459600 UPDECI: Nonbond update at step 1459620 UPDECI: Nonbond update at step 1459640 UPDECI: Nonbond update at step 1459660 UPDECI: Nonbond update at step 1459680 DYNA> 1459700 2919.40000 -3773.81755 2046.81953 -5820.63709 299.98731 DYNA PROP> 21.42355 -3754.58214 2105.74964 19.23541 1685.32200 DYNA INTERN> 654.16260 921.94468 0.00000 396.35820 316.59153 DYNA EXTERN> -1845.84970 -3727.03692 0.00000 -2536.80749 0.00000 DYNA PRESS> 0.00000 -1123.54800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459700 UPDECI: Nonbond update at step 1459720 UPDECI: Nonbond update at step 1459740 UPDECI: Nonbond update at step 1459760 UPDECI: Nonbond update at step 1459780 DYNA> 1459800 2919.60000 -3773.34329 2061.00348 -5834.34677 302.06615 DYNA PROP> 21.66658 -3754.27034 2120.82177 19.07295 2678.75275 DYNA INTERN> 686.47451 937.73078 0.00000 386.38159 292.76022 DYNA EXTERN> -1882.87152 -3712.80440 0.00000 -2542.01794 0.00000 DYNA PRESS> 0.00000 -1785.83517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1459800 2919.60000 -3773.34329 2061.00348 -5834.34677 302.06615 DYNA PROP> 21.66658 -3752.32331 2120.82177 21.01998 2678.75275 DYNA INTERN> 686.47451 937.73078 0.00000 386.38159 292.76022 DYNA EXTERN> -1882.87152 -3712.80440 0.00000 -2542.01794 0.00000 DYNA PRESS> 0.00000 -1785.83517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459800 UPDECI: Nonbond update at step 1459820 UPDECI: Nonbond update at step 1459840 UPDECI: Nonbond update at step 1459860 UPDECI: Nonbond update at step 1459880 DYNA> 1459900 2919.80000 -3774.09936 2058.19984 -5832.29920 301.65524 DYNA PROP> 21.33549 -3754.37016 2117.07298 19.72919 1864.43237 DYNA INTERN> 675.31737 920.82717 0.00000 397.18015 304.36713 DYNA EXTERN> -1864.85899 -3719.25501 0.00000 -2545.87701 0.00000 DYNA PRESS> 0.00000 -1242.95492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1459900 UPDECI: Nonbond update at step 1459920 UPDECI: Nonbond update at step 1459940 UPDECI: Nonbond update at step 1459960 UPDECI: Nonbond update at step 1459980 DYNA> 1460000 2920.00000 -3770.96294 1991.35558 -5762.31852 291.85837 DYNA PROP> 21.81807 -3755.00234 2053.43917 15.96060 2286.64391 DYNA INTERN> 700.80639 988.91902 0.00000 378.76753 294.57877 DYNA EXTERN> -1857.26081 -3722.13233 0.00000 -2545.99708 0.00000 DYNA PRESS> 0.00000 -1524.42927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2920.00000 -3774.57371 2048.39268 -5822.96639 300.21788 AVER PROP> 21.35565 -3754.98070 2107.17647 19.59301 2088.26364 AVER INTERN> 670.71727 934.34218 0.00000 383.15539 305.43318 AVER EXTERN> -1857.84390 -3718.00147 0.00000 -2540.76903 0.00000 AVER PRESS> 0.00000 -1392.17576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2920.00000 1.14716 25.02237 25.71413 3.66734 FLUC PROP> 0.21737 0.47828 24.43548 1.17279 784.98413 FLUC INTERN> 18.03344 20.86221 0.00000 12.54417 12.87345 FLUC EXTERN> 18.59813 22.78106 0.00000 6.18086 0.00000 FLUC PRESS> 0.00000 523.32275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15710386E-03 1.15710386E-03 E AT STEP 0 : -3755.5598 -3755.5598 CORR. COEFFICIENT : 0.69839252 0.69839252 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1460000 2920.00000 -3770.96294 1991.35558 -5762.31852 291.85837 DYNA PROP> 21.81807 -3750.38016 2053.43917 20.58278 2286.64391 DYNA INTERN> 700.80639 988.91902 0.00000 378.76753 294.57877 DYNA EXTERN> -1857.26081 -3722.13233 0.00000 -2545.99708 0.00000 DYNA PRESS> 0.00000 -1524.42927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460000 UPDECI: Nonbond update at step 1460020 UPDECI: Nonbond update at step 1460040 UPDECI: Nonbond update at step 1460060 UPDECI: Nonbond update at step 1460080 DYNA> 1460100 2920.20000 -3774.99172 2051.70616 -5826.69788 300.70351 DYNA PROP> 21.20440 -3754.34780 2109.59810 20.64392 2703.66131 DYNA INTERN> 682.59241 915.78415 0.00000 389.86980 295.94778 DYNA EXTERN> -1849.18208 -3706.74250 0.00000 -2554.96745 0.00000 DYNA PRESS> 0.00000 -1802.44088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460100 UPDECI: Nonbond update at step 1460120 UPDECI: Nonbond update at step 1460140 UPDECI: Nonbond update at step 1460160 UPDECI: Nonbond update at step 1460180 DYNA> 1460200 2920.40000 -3772.19091 2040.97251 -5813.16341 299.13036 DYNA PROP> 21.31036 -3753.52813 2100.36463 18.66278 2988.08172 DYNA INTERN> 673.80366 925.52482 0.00000 394.89205 302.27279 DYNA EXTERN> -1811.13119 -3751.15106 0.00000 -2547.37448 0.00000 DYNA PRESS> 0.00000 -1992.05448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1460200 2920.40000 -3772.19091 2040.97251 -5813.16341 299.13036 DYNA PROP> 21.31036 -3758.48953 2100.36463 13.70138 2988.08172 DYNA INTERN> 673.80366 925.52482 0.00000 394.89205 302.27279 DYNA EXTERN> -1811.13119 -3751.15106 0.00000 -2547.37448 0.00000 DYNA PRESS> 0.00000 -1992.05448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460200 UPDECI: Nonbond update at step 1460220 UPDECI: Nonbond update at step 1460240 UPDECI: Nonbond update at step 1460260 UPDECI: Nonbond update at step 1460280 DYNA> 1460300 2920.60000 -3770.86433 2063.62199 -5834.48633 302.44993 DYNA PROP> 21.44751 -3752.72323 2123.31392 18.14110 1473.12342 DYNA INTERN> 659.25898 934.41125 0.00000 389.96730 307.99908 DYNA EXTERN> -1845.36465 -3746.08789 0.00000 -2534.67039 0.00000 DYNA PRESS> 0.00000 -982.08228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460300 UPDECI: Nonbond update at step 1460320 UPDECI: Nonbond update at step 1460340 UPDECI: Nonbond update at step 1460360 UPDECI: Nonbond update at step 1460380 DYNA> 1460400 2920.80000 -3772.63433 2049.49117 -5822.12550 300.37888 DYNA PROP> 21.33665 -3752.35947 2107.65358 20.27486 2690.30898 DYNA INTERN> 662.43829 949.12307 0.00000 378.53061 321.78507 DYNA EXTERN> -1855.14576 -3747.16808 0.00000 -2531.68870 0.00000 DYNA PRESS> 0.00000 -1793.53932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1460400 2920.80000 -3772.63433 2049.49117 -5822.12550 300.37888 DYNA PROP> 21.33665 -3755.12545 2107.65358 17.50888 2690.30898 DYNA INTERN> 662.43829 949.12307 0.00000 378.53061 321.78507 DYNA EXTERN> -1855.14576 -3747.16808 0.00000 -2531.68870 0.00000 DYNA PRESS> 0.00000 -1793.53932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460400 UPDECI: Nonbond update at step 1460420 UPDECI: Nonbond update at step 1460440 UPDECI: Nonbond update at step 1460460 UPDECI: Nonbond update at step 1460480 DYNA> 1460500 2921.00000 -3774.30433 2042.75192 -5817.05625 299.39115 DYNA PROP> 20.77774 -3752.34329 2099.72167 21.96104 2048.11392 DYNA INTERN> 650.01091 989.18006 0.00000 363.43408 307.09354 DYNA EXTERN> -1872.44281 -3729.42218 0.00000 -2524.90985 0.00000 DYNA PRESS> 0.00000 -1365.40928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460500 UPDECI: Nonbond update at step 1460520 UPDECI: Nonbond update at step 1460540 UPDECI: Nonbond update at step 1460560 UPDECI: Nonbond update at step 1460580 DYNA> 1460600 2921.20000 -3770.65280 2042.42732 -5813.08012 299.34358 DYNA PROP> 21.41181 -3752.04240 2101.95325 18.61039 3120.18908 DYNA INTERN> 705.10787 953.00395 0.00000 369.36951 290.23313 DYNA EXTERN> -1903.04527 -3696.57319 0.00000 -2531.17612 0.00000 DYNA PRESS> 0.00000 -2080.12605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1460600 2921.20000 -3770.65280 2042.42732 -5813.08012 299.34358 DYNA PROP> 21.41181 -3755.75645 2101.95325 14.89635 3120.18908 DYNA INTERN> 705.10787 953.00395 0.00000 369.36951 290.23313 DYNA EXTERN> -1903.04527 -3696.57319 0.00000 -2531.17612 0.00000 DYNA PRESS> 0.00000 -2080.12605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460600 UPDECI: Nonbond update at step 1460620 UPDECI: Nonbond update at step 1460640 UPDECI: Nonbond update at step 1460660 UPDECI: Nonbond update at step 1460680 DYNA> 1460700 2921.40000 -3769.71821 2060.25369 -5829.97190 301.95626 DYNA PROP> 21.25440 -3751.03265 2119.41460 18.68556 1748.98201 DYNA INTERN> 659.68639 956.60752 0.00000 387.08410 292.65781 DYNA EXTERN> -1875.58444 -3736.88258 0.00000 -2513.54071 0.00000 DYNA PRESS> 0.00000 -1165.98801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460700 UPDECI: Nonbond update at step 1460720 UPDECI: Nonbond update at step 1460740 UPDECI: Nonbond update at step 1460760 UPDECI: Nonbond update at step 1460780 DYNA> 1460800 2921.60000 -3768.72653 2014.06037 -5782.78689 295.18604 DYNA PROP> 21.35610 -3750.91050 2073.68527 17.81602 2721.75970 DYNA INTERN> 645.65233 970.37732 0.00000 377.28295 328.32093 DYNA EXTERN> -1905.62617 -3683.98943 0.00000 -2514.80483 0.00000 DYNA PRESS> 0.00000 -1814.50647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1460800 2921.60000 -3768.72653 2014.06037 -5782.78689 295.18604 DYNA PROP> 21.35610 -3743.27679 2073.68527 25.44974 2721.75970 DYNA INTERN> 645.65233 970.37732 0.00000 377.28295 328.32093 DYNA EXTERN> -1905.62617 -3683.98943 0.00000 -2514.80483 0.00000 DYNA PRESS> 0.00000 -1814.50647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460800 UPDECI: Nonbond update at step 1460820 UPDECI: Nonbond update at step 1460840 UPDECI: Nonbond update at step 1460860 UPDECI: Nonbond update at step 1460880 DYNA> 1460900 2921.80000 -3770.90481 2056.08081 -5826.98562 301.34467 DYNA PROP> 21.30499 -3750.65320 2113.27234 20.25161 716.46470 DYNA INTERN> 653.37936 940.39891 0.00000 382.49253 288.93972 DYNA EXTERN> -1917.96512 -3662.24921 0.00000 -2511.98181 0.00000 DYNA PRESS> 0.00000 -477.64313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1460900 UPDECI: Nonbond update at step 1460920 UPDECI: Nonbond update at step 1460940 UPDECI: Nonbond update at step 1460960 UPDECI: Nonbond update at step 1460980 DYNA> 1461000 2922.00000 -3769.93365 2038.00882 -5807.94246 298.69599 DYNA PROP> 21.36604 -3751.29835 2096.59912 18.63530 2563.04512 DYNA INTERN> 652.69896 955.41951 0.00000 378.22743 320.80103 DYNA EXTERN> -1893.68675 -3715.65520 0.00000 -2505.74744 0.00000 DYNA PRESS> 0.00000 -1708.69674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2922.00000 -3771.80902 2045.78143 -5817.59045 299.83517 AVER PROP> 21.26681 -3752.32035 2104.24877 19.48867 2132.95258 AVER INTERN> 667.53270 941.98915 0.00000 385.52435 303.23195 AVER EXTERN> -1870.47835 -3716.42021 0.00000 -2528.97003 0.00000 AVER PRESS> 0.00000 -1421.96838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2922.00000 1.87418 24.77949 25.50172 3.63175 FLUC PROP> 0.24657 1.35017 24.04339 1.33593 747.49513 FLUC INTERN> 18.34383 22.10595 0.00000 13.93913 12.65044 FLUC EXTERN> 26.32424 19.12804 0.00000 15.01451 0.00000 FLUC PRESS> 0.00000 498.33009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.35991583E-03 4.35991583E-03 E AT STEP 0 : -3754.5025 -3754.5025 CORR. COEFFICIENT : 0.93217733 0.93217733 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1461000 2922.00000 -3769.93365 2038.00882 -5807.94246 298.69599 DYNA PROP> 21.36604 -3754.30470 2096.59912 15.62895 2563.04512 DYNA INTERN> 652.69896 955.41951 0.00000 378.22743 320.80103 DYNA EXTERN> -1893.68675 -3715.65520 0.00000 -2505.74744 0.00000 DYNA PRESS> 0.00000 -1708.69674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461000 UPDECI: Nonbond update at step 1461020 UPDECI: Nonbond update at step 1461040 UPDECI: Nonbond update at step 1461060 UPDECI: Nonbond update at step 1461080 DYNA> 1461100 2922.20000 -3771.32418 2035.38876 -5806.71294 298.31199 DYNA PROP> 21.01544 -3751.39513 2092.34328 19.92905 3897.09295 DYNA INTERN> 651.85899 971.31888 0.00000 383.65967 318.44729 DYNA EXTERN> -1924.05731 -3686.54357 0.00000 -2521.39689 0.00000 DYNA PRESS> 0.00000 -2598.06197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461100 UPDECI: Nonbond update at step 1461120 UPDECI: Nonbond update at step 1461140 UPDECI: Nonbond update at step 1461160 UPDECI: Nonbond update at step 1461180 DYNA> 1461200 2922.40000 -3771.40080 2111.92930 -5883.33010 309.52997 DYNA PROP> 20.98984 -3751.83602 2168.84868 19.56478 1885.06934 DYNA INTERN> 647.47631 903.77907 0.00000 398.43203 294.04770 DYNA EXTERN> -1874.60903 -3733.55491 0.00000 -2518.90128 0.00000 DYNA PRESS> 0.00000 -1256.71289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1461200 2922.40000 -3771.40080 2111.92930 -5883.33010 309.52997 DYNA PROP> 20.98984 -3748.56539 2168.84868 22.83541 1885.06934 DYNA INTERN> 647.47631 903.77907 0.00000 398.43203 294.04770 DYNA EXTERN> -1874.60903 -3733.55491 0.00000 -2518.90128 0.00000 DYNA PRESS> 0.00000 -1256.71289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461200 UPDECI: Nonbond update at step 1461220 UPDECI: Nonbond update at step 1461240 UPDECI: Nonbond update at step 1461260 UPDECI: Nonbond update at step 1461280 DYNA> 1461300 2922.60000 -3771.74235 2062.16315 -5833.90550 302.23612 DYNA PROP> 21.18481 -3752.65411 2119.96424 19.08824 2711.18117 DYNA INTERN> 653.43194 949.18305 0.00000 360.86068 317.30883 DYNA EXTERN> -1874.93374 -3710.00241 0.00000 -2529.75384 0.00000 DYNA PRESS> 0.00000 -1807.45411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461300 UPDECI: Nonbond update at step 1461320 UPDECI: Nonbond update at step 1461340 UPDECI: Nonbond update at step 1461360 UPDECI: Nonbond update at step 1461380 DYNA> 1461400 2922.80000 -3771.77320 2074.03063 -5845.80382 303.97544 DYNA PROP> 21.05782 -3752.02097 2131.05394 19.75222 3209.50496 DYNA INTERN> 684.47609 900.74671 0.00000 396.83066 298.06244 DYNA EXTERN> -1856.15018 -3744.24393 0.00000 -2525.52562 0.00000 DYNA PRESS> 0.00000 -2139.66997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1461400 2922.80000 -3771.77320 2074.03063 -5845.80382 303.97544 DYNA PROP> 21.05782 -3755.02611 2131.05394 16.74708 3209.50496 DYNA INTERN> 684.47609 900.74671 0.00000 396.83066 298.06244 DYNA EXTERN> -1856.15018 -3744.24393 0.00000 -2525.52562 0.00000 DYNA PRESS> 0.00000 -2139.66997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461400 UPDECI: Nonbond update at step 1461420 UPDECI: Nonbond update at step 1461440 UPDECI: Nonbond update at step 1461460 UPDECI: Nonbond update at step 1461480 DYNA> 1461500 2923.00000 -3769.65578 1993.11515 -5762.77093 292.11626 DYNA PROP> 21.52406 -3752.27279 2052.32197 17.38299 2284.89638 DYNA INTERN> 679.90540 925.67379 0.00000 394.33255 329.26295 DYNA EXTERN> -1823.76551 -3732.22343 0.00000 -2535.95668 0.00000 DYNA PRESS> 0.00000 -1523.26426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461500 UPDECI: Nonbond update at step 1461520 UPDECI: Nonbond update at step 1461540 UPDECI: Nonbond update at step 1461560 UPDECI: Nonbond update at step 1461580 DYNA> 1461600 2923.20000 -3772.45474 2075.47208 -5847.92682 304.18671 DYNA PROP> 21.31301 -3751.56295 2132.58994 20.89179 1792.80956 DYNA INTERN> 672.71654 893.41615 0.00000 390.39557 315.25082 DYNA EXTERN> -1850.55130 -3742.11859 0.00000 -2527.03602 0.00000 DYNA PRESS> 0.00000 -1195.20637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1461600 2923.20000 -3772.45474 2075.47208 -5847.92682 304.18671 DYNA PROP> 21.31301 -3752.68234 2132.58994 19.77240 1792.80956 DYNA INTERN> 672.71654 893.41615 0.00000 390.39557 315.25082 DYNA EXTERN> -1850.55130 -3742.11859 0.00000 -2527.03602 0.00000 DYNA PRESS> 0.00000 -1195.20637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461600 UPDECI: Nonbond update at step 1461620 UPDECI: Nonbond update at step 1461640 UPDECI: Nonbond update at step 1461660 UPDECI: Nonbond update at step 1461680 DYNA> 1461700 2923.40000 -3769.64409 2035.05498 -5804.69907 298.26307 DYNA PROP> 21.36781 -3751.17993 2094.05818 18.46416 2418.72918 DYNA INTERN> 684.58038 947.98588 0.00000 384.57328 304.27232 DYNA EXTERN> -1860.09508 -3730.50657 0.00000 -2535.50928 0.00000 DYNA PRESS> 0.00000 -1612.48612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461700 UPDECI: Nonbond update at step 1461720 UPDECI: Nonbond update at step 1461740 UPDECI: Nonbond update at step 1461760 UPDECI: Nonbond update at step 1461780 DYNA> 1461800 2923.60000 -3769.11268 2030.39453 -5799.50721 297.58002 DYNA PROP> 21.40892 -3750.73856 2090.04864 18.37411 2328.14751 DYNA INTERN> 642.44579 974.10662 0.00000 375.69153 319.26977 DYNA EXTERN> -1848.29406 -3737.27232 0.00000 -2525.45454 0.00000 DYNA PRESS> 0.00000 -1552.09834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1461800 2923.60000 -3769.11268 2030.39453 -5799.50721 297.58002 DYNA PROP> 21.40892 -3744.85641 2090.04864 24.25627 2328.14751 DYNA INTERN> 642.44579 974.10662 0.00000 375.69153 319.26977 DYNA EXTERN> -1848.29406 -3737.27232 0.00000 -2525.45454 0.00000 DYNA PRESS> 0.00000 -1552.09834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461800 UPDECI: Nonbond update at step 1461820 UPDECI: Nonbond update at step 1461840 UPDECI: Nonbond update at step 1461860 UPDECI: Nonbond update at step 1461880 DYNA> 1461900 2923.80000 -3770.60610 2035.46768 -5806.07378 298.32356 DYNA PROP> 21.64258 -3751.62011 2094.79619 18.98599 3070.53393 DYNA INTERN> 667.45252 937.77321 0.00000 372.53896 301.16484 DYNA EXTERN> -1872.66940 -3679.53502 0.00000 -2532.79888 0.00000 DYNA PRESS> 0.00000 -2047.02262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1461900 UPDECI: Nonbond update at step 1461920 UPDECI: Nonbond update at step 1461940 UPDECI: Nonbond update at step 1461960 UPDECI: Nonbond update at step 1461980 DYNA> 1462000 2924.00000 -3773.46079 2074.17318 -5847.63397 303.99634 DYNA PROP> 21.22147 -3752.86687 2131.33873 20.59392 2503.09643 DYNA INTERN> 685.67254 921.11115 0.00000 378.58484 278.92107 DYNA EXTERN> -1859.85530 -3710.41312 0.00000 -2541.65515 0.00000 DYNA PRESS> 0.00000 -1668.73095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2924.00000 -3771.00002 2041.71779 -5812.71780 299.23959 AVER PROP> 21.23012 -3751.70106 2099.61188 19.29896 2087.94472 AVER INTERN> 667.82130 939.79151 0.00000 383.04868 307.09500 AVER EXTERN> -1867.42388 -3716.45665 0.00000 -2526.59376 0.00000 AVER PRESS> 0.00000 -1391.96315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2924.00000 1.14555 24.34999 24.95305 3.56880 FLUC PROP> 0.22642 0.60623 23.67847 1.10162 735.33340 FLUC INTERN> 19.47115 21.18512 0.00000 12.25282 13.72988 FLUC EXTERN> 22.46998 20.36854 0.00000 9.46416 0.00000 FLUC PRESS> 0.00000 490.22226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.36354863E-04 2.36354863E-04 E AT STEP 0 : -3751.8194 -3751.8194 CORR. COEFFICIENT : 0.11254793 0.11254793 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1462000 2924.00000 -3773.46079 2074.17318 -5847.63397 303.99634 DYNA PROP> 21.22147 -3760.47881 2131.33873 12.98198 2503.09643 DYNA INTERN> 685.67254 921.11115 0.00000 378.58484 278.92107 DYNA EXTERN> -1859.85530 -3710.41312 0.00000 -2541.65515 0.00000 DYNA PRESS> 0.00000 -1668.73095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462000 UPDECI: Nonbond update at step 1462020 UPDECI: Nonbond update at step 1462040 UPDECI: Nonbond update at step 1462060 UPDECI: Nonbond update at step 1462080 DYNA> 1462100 2924.20000 -3772.69468 2036.35929 -5809.05397 298.45423 DYNA PROP> 21.13213 -3752.28348 2093.84540 20.41121 587.81892 DYNA INTERN> 646.25450 957.85711 0.00000 366.60809 304.30180 DYNA EXTERN> -1829.03209 -3725.25383 0.00000 -2529.78955 0.00000 DYNA PRESS> 0.00000 -391.87928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462100 UPDECI: Nonbond update at step 1462120 UPDECI: Nonbond update at step 1462140 UPDECI: Nonbond update at step 1462160 UPDECI: Nonbond update at step 1462180 DYNA> 1462200 2924.40000 -3773.61774 2105.97599 -5879.59373 308.65744 DYNA PROP> 20.97800 -3751.88314 2162.07416 21.73460 1708.92301 DYNA INTERN> 644.74411 903.49256 0.00000 378.46819 301.35495 DYNA EXTERN> -1888.69099 -3693.27294 0.00000 -2525.68961 0.00000 DYNA PRESS> 0.00000 -1139.28201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1462200 2924.40000 -3773.61774 2105.97599 -5879.59373 308.65744 DYNA PROP> 20.97800 -3760.38273 2162.07416 13.23500 1708.92301 DYNA INTERN> 644.74411 903.49256 0.00000 378.46819 301.35495 DYNA EXTERN> -1888.69099 -3693.27294 0.00000 -2525.68961 0.00000 DYNA PRESS> 0.00000 -1139.28201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462200 UPDECI: Nonbond update at step 1462220 UPDECI: Nonbond update at step 1462240 UPDECI: Nonbond update at step 1462260 UPDECI: Nonbond update at step 1462280 DYNA> 1462300 2924.60000 -3772.80191 2034.75414 -5807.55605 298.21898 DYNA PROP> 21.25400 -3753.00959 2092.56052 19.79232 1742.72875 DYNA INTERN> 651.99297 945.52951 0.00000 390.80186 318.26213 DYNA EXTERN> -1874.32834 -3694.12742 0.00000 -2545.68677 0.00000 DYNA PRESS> 0.00000 -1161.81917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462300 UPDECI: Nonbond update at step 1462320 UPDECI: Nonbond update at step 1462340 UPDECI: Nonbond update at step 1462360 UPDECI: Nonbond update at step 1462380 DYNA> 1462400 2924.80000 -3770.91556 2029.64065 -5800.55621 297.46953 DYNA PROP> 21.62968 -3753.46428 2089.46044 17.45129 3149.96034 DYNA INTERN> 698.45386 944.32563 0.00000 366.56216 300.87219 DYNA EXTERN> -1857.96219 -3708.65444 0.00000 -2544.15341 0.00000 DYNA PRESS> 0.00000 -2099.97356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1462400 2924.80000 -3770.91556 2029.64065 -5800.55621 297.46953 DYNA PROP> 21.62968 -3756.95759 2089.46044 13.95797 3149.96034 DYNA INTERN> 698.45386 944.32563 0.00000 366.56216 300.87219 DYNA EXTERN> -1857.96219 -3708.65444 0.00000 -2544.15341 0.00000 DYNA PRESS> 0.00000 -2099.97356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462400 UPDECI: Nonbond update at step 1462420 UPDECI: Nonbond update at step 1462440 UPDECI: Nonbond update at step 1462460 UPDECI: Nonbond update at step 1462480 DYNA> 1462500 2925.00000 -3769.23415 2002.78957 -5772.02372 293.53417 DYNA PROP> 21.72571 -3752.67244 2063.97389 16.56172 2023.07019 DYNA INTERN> 664.99901 972.04671 0.00000 378.72367 319.37650 DYNA EXTERN> -1837.79143 -3734.24017 0.00000 -2535.13801 0.00000 DYNA PRESS> 0.00000 -1348.71346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462500 UPDECI: Nonbond update at step 1462520 UPDECI: Nonbond update at step 1462540 UPDECI: Nonbond update at step 1462560 UPDECI: Nonbond update at step 1462580 DYNA> 1462600 2925.20000 -3771.33896 2043.19342 -5814.53239 299.45586 DYNA PROP> 21.19283 -3750.66023 2100.48668 20.67874 2042.73963 DYNA INTERN> 674.09466 919.84851 0.00000 355.04075 305.60211 DYNA EXTERN> -1829.32622 -3716.32023 0.00000 -2523.47196 0.00000 DYNA PRESS> 0.00000 -1361.82642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1462600 2925.20000 -3771.33896 2043.19342 -5814.53239 299.45586 DYNA PROP> 21.19283 -3750.36239 2100.48668 20.97657 2042.73963 DYNA INTERN> 674.09466 919.84851 0.00000 355.04075 305.60211 DYNA EXTERN> -1829.32622 -3716.32023 0.00000 -2523.47196 0.00000 DYNA PRESS> 0.00000 -1361.82642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462600 UPDECI: Nonbond update at step 1462620 UPDECI: Nonbond update at step 1462640 UPDECI: Nonbond update at step 1462660 UPDECI: Nonbond update at step 1462680 DYNA> 1462700 2925.40000 -3769.85781 2020.94159 -5790.79940 296.19457 DYNA PROP> 21.51853 -3751.48945 2080.73737 18.36835 3566.24806 DYNA INTERN> 684.82311 966.88437 0.00000 364.05985 304.96116 DYNA EXTERN> -1886.07286 -3677.53792 0.00000 -2547.91710 0.00000 DYNA PRESS> 0.00000 -2377.49870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462700 UPDECI: Nonbond update at step 1462720 UPDECI: Nonbond update at step 1462740 UPDECI: Nonbond update at step 1462760 UPDECI: Nonbond update at step 1462780 DYNA> 1462800 2925.60000 -3768.70187 2023.75173 -5792.45361 296.60644 DYNA PROP> 21.42265 -3750.48593 2083.30658 18.21594 192.90459 DYNA INTERN> 655.38994 947.51605 0.00000 373.51478 305.91292 DYNA EXTERN> -1850.51191 -3691.40608 0.00000 -2532.86931 0.00000 DYNA PRESS> 0.00000 -128.60306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1462800 2925.60000 -3768.70187 2023.75173 -5792.45361 296.60644 DYNA PROP> 21.42265 -3747.97755 2083.30658 20.72432 192.90459 DYNA INTERN> 655.38994 947.51605 0.00000 373.51478 305.91292 DYNA EXTERN> -1850.51191 -3691.40608 0.00000 -2532.86931 0.00000 DYNA PRESS> 0.00000 -128.60306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462800 UPDECI: Nonbond update at step 1462820 UPDECI: Nonbond update at step 1462840 UPDECI: Nonbond update at step 1462860 UPDECI: Nonbond update at step 1462880 DYNA> 1462900 2925.80000 -3769.22675 2066.13021 -5835.35695 302.81754 DYNA PROP> 21.46772 -3750.23527 2125.57700 18.99147 2678.39123 DYNA INTERN> 674.93480 933.47650 0.00000 383.83549 299.87308 DYNA EXTERN> -1888.99372 -3714.14943 0.00000 -2524.33367 0.00000 DYNA PRESS> 0.00000 -1785.59415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1462900 UPDECI: Nonbond update at step 1462920 UPDECI: Nonbond update at step 1462940 UPDECI: Nonbond update at step 1462960 UPDECI: Nonbond update at step 1462980 DYNA> 1463000 2926.00000 -3767.74014 2018.69606 -5786.43620 295.86546 DYNA PROP> 21.68894 -3750.67304 2079.66562 17.06710 3734.33426 DYNA INTERN> 682.97616 968.20741 0.00000 379.61656 329.49831 DYNA EXTERN> -1918.30401 -3702.42790 0.00000 -2526.00274 0.00000 DYNA PRESS> 0.00000 -2489.55617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2926.00000 -3771.18905 2039.93440 -5811.12345 298.97821 AVER PROP> 21.28776 -3751.73067 2098.31373 19.45839 2086.88087 AVER INTERN> 670.38140 945.12081 0.00000 377.49393 303.31092 AVER EXTERN> -1861.92441 -3711.70193 0.00000 -2533.80416 0.00000 AVER PRESS> 0.00000 -1391.25391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2926.00000 1.47836 24.49505 25.25310 3.59006 FLUC PROP> 0.22827 1.00505 23.82482 1.21464 737.95357 FLUC INTERN> 18.83332 19.37171 0.00000 12.03036 12.58858 FLUC EXTERN> 19.21641 19.46632 0.00000 8.79330 0.00000 FLUC PRESS> 0.00000 491.96905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.86917692E-03 2.86917692E-03 E AT STEP 0 : -3753.1667 -3753.1667 CORR. COEFFICIENT : 0.82409620 0.82409620 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1463000 2926.00000 -3767.74014 2018.69606 -5786.43620 295.86546 DYNA PROP> 21.68894 -3748.13896 2079.66562 19.60118 3734.33426 DYNA INTERN> 682.97616 968.20741 0.00000 379.61656 329.49831 DYNA EXTERN> -1918.30401 -3702.42790 0.00000 -2526.00274 0.00000 DYNA PRESS> 0.00000 -2489.55617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463000 UPDECI: Nonbond update at step 1463020 UPDECI: Nonbond update at step 1463040 UPDECI: Nonbond update at step 1463060 UPDECI: Nonbond update at step 1463080 DYNA> 1463100 2926.20000 -3769.57657 2000.73773 -5770.31430 293.23344 DYNA PROP> 21.37690 -3750.78233 2059.56540 18.79424 1967.95262 DYNA INTERN> 680.47759 938.23471 0.00000 395.41821 316.91960 DYNA EXTERN> -1873.79091 -3701.28603 0.00000 -2526.28747 0.00000 DYNA PRESS> 0.00000 -1311.96841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463100 UPDECI: Nonbond update at step 1463120 UPDECI: Nonbond update at step 1463140 UPDECI: Nonbond update at step 1463160 UPDECI: Nonbond update at step 1463180 DYNA> 1463200 2926.40000 -3770.36235 2042.99247 -5813.35482 299.42641 DYNA PROP> 21.02031 -3750.59440 2100.49581 19.76794 1399.44306 DYNA INTERN> 636.59872 948.16089 0.00000 384.71115 302.16157 DYNA EXTERN> -1836.16240 -3726.65174 0.00000 -2522.17301 0.00000 DYNA PRESS> 0.00000 -932.96204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1463200 2926.40000 -3770.36235 2042.99247 -5813.35482 299.42641 DYNA PROP> 21.02031 -3753.68856 2100.49581 16.67379 1399.44306 DYNA INTERN> 636.59872 948.16089 0.00000 384.71115 302.16157 DYNA EXTERN> -1836.16240 -3726.65174 0.00000 -2522.17301 0.00000 DYNA PRESS> 0.00000 -932.96204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463200 UPDECI: Nonbond update at step 1463220 UPDECI: Nonbond update at step 1463240 UPDECI: Nonbond update at step 1463260 UPDECI: Nonbond update at step 1463280 DYNA> 1463300 2926.60000 -3771.55426 2053.67241 -5825.22666 300.99169 DYNA PROP> 20.89967 -3749.97512 2109.62439 21.57913 1602.70332 DYNA INTERN> 667.24994 944.70737 0.00000 375.15942 293.80332 DYNA EXTERN> -1895.49456 -3674.96144 0.00000 -2535.69071 0.00000 DYNA PRESS> 0.00000 -1068.46888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463300 UPDECI: Nonbond update at step 1463320 UPDECI: Nonbond update at step 1463340 UPDECI: Nonbond update at step 1463360 UPDECI: Nonbond update at step 1463380 DYNA> 1463400 2926.80000 -3769.08069 2050.98696 -5820.06765 300.59810 DYNA PROP> 21.41885 -3750.22374 2109.62014 18.85695 2061.32976 DYNA INTERN> 712.58526 915.24110 0.00000 372.03760 290.55728 DYNA EXTERN> -1884.67203 -3677.82965 0.00000 -2547.98722 0.00000 DYNA PRESS> 0.00000 -1374.21984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1463400 2926.80000 -3769.08069 2050.98696 -5820.06765 300.59810 DYNA PROP> 21.41885 -3749.49651 2109.62014 19.58418 2061.32976 DYNA INTERN> 712.58526 915.24110 0.00000 372.03760 290.55728 DYNA EXTERN> -1884.67203 -3677.82965 0.00000 -2547.98722 0.00000 DYNA PRESS> 0.00000 -1374.21984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463400 UPDECI: Nonbond update at step 1463420 UPDECI: Nonbond update at step 1463440 UPDECI: Nonbond update at step 1463460 UPDECI: Nonbond update at step 1463480 DYNA> 1463500 2927.00000 -3769.36272 2041.47431 -5810.83703 299.20390 DYNA PROP> 21.21273 -3749.20908 2099.71344 20.15364 1600.11609 DYNA INTERN> 661.44967 943.92154 0.00000 362.95075 316.34792 DYNA EXTERN> -1870.65591 -3697.30621 0.00000 -2527.54479 0.00000 DYNA PRESS> 0.00000 -1066.74406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463500 UPDECI: Nonbond update at step 1463520 UPDECI: Nonbond update at step 1463540 UPDECI: Nonbond update at step 1463560 UPDECI: Nonbond update at step 1463580 DYNA> 1463600 2927.20000 -3767.19515 2012.92732 -5780.12247 295.01998 DYNA PROP> 21.60562 -3748.97171 2072.50125 18.22344 2267.17833 DYNA INTERN> 681.38309 938.06428 0.00000 370.25458 308.07226 DYNA EXTERN> -1875.75972 -3679.49023 0.00000 -2522.64674 0.00000 DYNA PRESS> 0.00000 -1511.45222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1463600 2927.20000 -3767.19515 2012.92732 -5780.12247 295.01998 DYNA PROP> 21.60562 -3745.67292 2072.50125 21.52223 2267.17833 DYNA INTERN> 681.38309 938.06428 0.00000 370.25458 308.07226 DYNA EXTERN> -1875.75972 -3679.49023 0.00000 -2522.64674 0.00000 DYNA PRESS> 0.00000 -1511.45222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463600 UPDECI: Nonbond update at step 1463620 UPDECI: Nonbond update at step 1463640 UPDECI: Nonbond update at step 1463660 UPDECI: Nonbond update at step 1463680 DYNA> 1463700 2927.40000 -3771.02804 2085.73097 -5856.75900 305.69028 DYNA PROP> 20.78674 -3748.16382 2141.89262 22.86422 3257.45211 DYNA INTERN> 654.79001 903.86621 0.00000 397.96797 293.20374 DYNA EXTERN> -1893.97047 -3693.38335 0.00000 -2519.23312 0.00000 DYNA PRESS> 0.00000 -2171.63474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463700 UPDECI: Nonbond update at step 1463720 UPDECI: Nonbond update at step 1463740 UPDECI: Nonbond update at step 1463760 UPDECI: Nonbond update at step 1463780 DYNA> 1463800 2927.60000 -3768.19599 2079.46960 -5847.66559 304.77260 DYNA PROP> 21.42962 -3748.09618 2138.04379 20.09981 1154.33615 DYNA INTERN> 677.33197 896.01848 0.00000 406.68922 291.94285 DYNA EXTERN> -1898.17649 -3699.14280 0.00000 -2522.32882 0.00000 DYNA PRESS> 0.00000 -769.55743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1463800 2927.60000 -3768.19599 2079.46960 -5847.66559 304.77260 DYNA PROP> 21.42962 -3750.99173 2138.04379 17.20426 1154.33615 DYNA INTERN> 677.33197 896.01848 0.00000 406.68922 291.94285 DYNA EXTERN> -1898.17649 -3699.14280 0.00000 -2522.32882 0.00000 DYNA PRESS> 0.00000 -769.55743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463800 UPDECI: Nonbond update at step 1463820 UPDECI: Nonbond update at step 1463840 UPDECI: Nonbond update at step 1463860 UPDECI: Nonbond update at step 1463880 DYNA> 1463900 2927.80000 -3767.84353 2071.30345 -5839.14698 303.57574 DYNA PROP> 21.43007 -3748.46521 2130.66237 19.37831 3525.72742 DYNA INTERN> 681.59924 934.00720 0.00000 383.96897 280.94223 DYNA EXTERN> -1890.13077 -3704.73004 0.00000 -2524.80380 0.00000 DYNA PRESS> 0.00000 -2350.48495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1463900 UPDECI: Nonbond update at step 1463920 UPDECI: Nonbond update at step 1463940 UPDECI: Nonbond update at step 1463960 UPDECI: Nonbond update at step 1463980 DYNA> 1464000 2928.00000 -3766.97243 2049.79682 -5816.76925 300.42367 DYNA PROP> 21.69637 -3748.49411 2110.05607 18.47833 1504.54764 DYNA INTERN> 658.86940 972.88977 0.00000 370.31551 297.68868 DYNA EXTERN> -1898.10072 -3700.18412 0.00000 -2518.24776 0.00000 DYNA PRESS> 0.00000 -1003.03176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2928.00000 -3768.88423 2044.00863 -5812.89286 299.57534 AVER PROP> 21.32612 -3749.36967 2102.54876 19.51456 2093.77347 AVER INTERN> 671.00546 935.70488 0.00000 378.64628 307.97651 AVER EXTERN> -1874.34051 -3705.33732 0.00000 -2526.54816 0.00000 AVER PRESS> 0.00000 -1395.84898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2928.00000 1.47188 26.41329 27.20859 3.87120 FLUC PROP> 0.25071 1.02279 25.74452 1.28699 813.09040 FLUC INTERN> 18.38035 18.85988 0.00000 13.40417 11.26849 FLUC EXTERN> 20.41352 19.26115 0.00000 8.88485 0.00000 FLUC PRESS> 0.00000 542.06027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.29204838E-03 3.29204838E-03 E AT STEP 0 : -3751.0173 -3751.0173 CORR. COEFFICIENT : 0.92915933 0.92915933 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1464000 2928.00000 -3766.97243 2049.79682 -5816.76925 300.42367 DYNA PROP> 21.69637 -3744.01026 2110.05607 22.96218 1504.54764 DYNA INTERN> 658.86940 972.88977 0.00000 370.31551 297.68868 DYNA EXTERN> -1898.10072 -3700.18412 0.00000 -2518.24776 0.00000 DYNA PRESS> 0.00000 -1003.03176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464000 UPDECI: Nonbond update at step 1464020 UPDECI: Nonbond update at step 1464040 UPDECI: Nonbond update at step 1464060 UPDECI: Nonbond update at step 1464080 DYNA> 1464100 2928.20000 -3768.70387 2075.53900 -5844.24287 304.19652 DYNA PROP> 21.45897 -3748.40176 2134.26513 20.30211 943.61631 DYNA INTERN> 666.75599 930.29185 0.00000 370.69954 297.03968 DYNA EXTERN> -1853.03962 -3741.65969 0.00000 -2514.33062 0.00000 DYNA PRESS> 0.00000 -629.07754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464100 UPDECI: Nonbond update at step 1464120 UPDECI: Nonbond update at step 1464140 UPDECI: Nonbond update at step 1464160 UPDECI: Nonbond update at step 1464180 DYNA> 1464200 2928.40000 -3768.87379 2046.31511 -5815.18890 299.91338 DYNA PROP> 21.54917 -3749.20479 2105.77352 19.66900 3381.17242 DYNA INTERN> 714.36094 930.98423 0.00000 352.71275 315.22823 DYNA EXTERN> -1890.29468 -3697.61412 0.00000 -2540.56625 0.00000 DYNA PRESS> 0.00000 -2254.11494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1464200 2928.40000 -3768.87379 2046.31511 -5815.18890 299.91338 DYNA PROP> 21.54917 -3752.95229 2105.77352 15.92150 3381.17242 DYNA INTERN> 714.36094 930.98423 0.00000 352.71275 315.22823 DYNA EXTERN> -1890.29468 -3697.61412 0.00000 -2540.56625 0.00000 DYNA PRESS> 0.00000 -2254.11494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464200 UPDECI: Nonbond update at step 1464220 UPDECI: Nonbond update at step 1464240 UPDECI: Nonbond update at step 1464260 UPDECI: Nonbond update at step 1464280 DYNA> 1464300 2928.60000 -3771.61790 2065.61313 -5837.23103 302.74175 DYNA PROP> 21.04965 -3749.02995 2122.27191 22.58795 1732.31386 DYNA INTERN> 645.14348 945.10045 0.00000 382.51178 299.82711 DYNA EXTERN> -1866.05037 -3710.97085 0.00000 -2532.79264 0.00000 DYNA PRESS> 0.00000 -1154.87590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464300 UPDECI: Nonbond update at step 1464320 UPDECI: Nonbond update at step 1464340 UPDECI: Nonbond update at step 1464360 UPDECI: Nonbond update at step 1464380 DYNA> 1464400 2928.80000 -3769.27167 2050.20428 -5819.47595 300.48339 DYNA PROP> 21.47378 -3749.26613 2109.74015 20.00554 1856.09165 DYNA INTERN> 673.35965 902.42990 0.00000 395.15180 312.07124 DYNA EXTERN> -1825.68947 -3742.08265 0.00000 -2534.71641 0.00000 DYNA PRESS> 0.00000 -1237.39444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1464400 2928.80000 -3769.27167 2050.20428 -5819.47595 300.48339 DYNA PROP> 21.47378 -3747.67967 2109.74015 21.59200 1856.09165 DYNA INTERN> 673.35965 902.42990 0.00000 395.15180 312.07124 DYNA EXTERN> -1825.68947 -3742.08265 0.00000 -2534.71641 0.00000 DYNA PRESS> 0.00000 -1237.39444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464400 UPDECI: Nonbond update at step 1464420 UPDECI: Nonbond update at step 1464440 UPDECI: Nonbond update at step 1464460 UPDECI: Nonbond update at step 1464480 DYNA> 1464500 2929.00000 -3768.82605 2059.17112 -5827.99717 301.79760 DYNA PROP> 21.46143 -3749.19545 2118.60263 19.63060 2358.92169 DYNA INTERN> 676.52221 941.43504 0.00000 398.03349 279.80537 DYNA EXTERN> -1860.41116 -3711.04314 0.00000 -2552.33898 0.00000 DYNA PRESS> 0.00000 -1572.61446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464500 UPDECI: Nonbond update at step 1464520 UPDECI: Nonbond update at step 1464540 UPDECI: Nonbond update at step 1464560 UPDECI: Nonbond update at step 1464580 DYNA> 1464600 2929.20000 -3769.02888 2039.56350 -5808.59239 298.92385 DYNA PROP> 21.14555 -3748.46777 2097.69741 20.56111 1617.40044 DYNA INTERN> 653.60235 924.88813 0.00000 388.61419 315.76867 DYNA EXTERN> -1860.15867 -3682.36121 0.00000 -2548.94585 0.00000 DYNA PRESS> 0.00000 -1078.26696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1464600 2929.20000 -3769.02888 2039.56350 -5808.59239 298.92385 DYNA PROP> 21.14555 -3737.42090 2097.69741 31.60798 1617.40044 DYNA INTERN> 653.60235 924.88813 0.00000 388.61419 315.76867 DYNA EXTERN> -1860.15867 -3682.36121 0.00000 -2548.94585 0.00000 DYNA PRESS> 0.00000 -1078.26696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464600 UPDECI: Nonbond update at step 1464620 UPDECI: Nonbond update at step 1464640 UPDECI: Nonbond update at step 1464660 UPDECI: Nonbond update at step 1464680 DYNA> 1464700 2929.40000 -3769.85317 2061.63404 -5831.48721 302.15857 DYNA PROP> 20.95347 -3748.17421 2118.91063 21.67896 1268.41848 DYNA INTERN> 633.30386 974.47468 0.00000 378.88905 310.88657 DYNA EXTERN> -1905.96809 -3675.11478 0.00000 -2547.95851 0.00000 DYNA PRESS> 0.00000 -845.61232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464700 UPDECI: Nonbond update at step 1464720 UPDECI: Nonbond update at step 1464740 UPDECI: Nonbond update at step 1464760 UPDECI: Nonbond update at step 1464780 DYNA> 1464800 2929.60000 -3766.43229 1990.44611 -5756.87840 291.72507 DYNA PROP> 21.95187 -3749.26078 2052.29410 17.17151 4717.29886 DYNA INTERN> 718.24665 932.19088 0.00000 389.82539 322.79866 DYNA EXTERN> -1873.18041 -3698.31252 0.00000 -2548.44705 0.00000 DYNA PRESS> 0.00000 -3144.86590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1464800 2929.60000 -3766.43229 1990.44611 -5756.87840 291.72507 DYNA PROP> 21.95187 -3748.77692 2052.29410 17.65537 4717.29886 DYNA INTERN> 718.24665 932.19088 0.00000 389.82539 322.79866 DYNA EXTERN> -1873.18041 -3698.31252 0.00000 -2548.44705 0.00000 DYNA PRESS> 0.00000 -3144.86590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464800 UPDECI: Nonbond update at step 1464820 UPDECI: Nonbond update at step 1464840 UPDECI: Nonbond update at step 1464860 UPDECI: Nonbond update at step 1464880 DYNA> 1464900 2929.80000 -3768.32133 2057.66796 -5825.98929 301.57729 DYNA PROP> 21.26856 -3747.83252 2115.99429 20.48881 1606.88421 DYNA INTERN> 655.10905 941.35623 0.00000 371.55598 315.63465 DYNA EXTERN> -1859.96596 -3723.59262 0.00000 -2526.08662 0.00000 DYNA PRESS> 0.00000 -1071.25614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1464900 UPDECI: Nonbond update at step 1464920 UPDECI: Nonbond update at step 1464940 UPDECI: Nonbond update at step 1464960 UPDECI: Nonbond update at step 1464980 DYNA> 1465000 2930.00000 -3767.90680 2054.29305 -5822.19985 301.08265 DYNA PROP> 21.54442 -3748.49566 2113.63095 19.41113 1748.01329 DYNA INTERN> 685.78618 926.27843 0.00000 380.43289 300.67541 DYNA EXTERN> -1877.63052 -3701.77916 0.00000 -2535.96309 0.00000 DYNA PRESS> 0.00000 -1165.34220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2930.00000 -3768.43447 2041.60496 -5810.03943 299.22305 AVER PROP> 21.43107 -3748.68477 2100.86327 19.74970 2141.04562 AVER INTERN> 676.02447 939.17688 0.00000 383.54017 305.78581 AVER EXTERN> -1866.19528 -3710.08923 0.00000 -2538.28224 0.00000 AVER PRESS> 0.00000 -1427.36375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2930.00000 1.20598 23.73444 24.47451 3.47858 FLUC PROP> 0.23159 0.45234 23.00793 1.21297 791.29963 FLUC INTERN> 17.67997 21.12761 0.00000 11.42963 12.51263 FLUC EXTERN> 20.39549 18.75907 0.00000 10.89636 0.00000 FLUC PRESS> 0.00000 527.53309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.00696130E-04 7.00696130E-04 E AT STEP 0 : -3749.0355 -3749.0355 CORR. COEFFICIENT : 0.44716952 0.44716952 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1465000 2930.00000 -3767.90680 2054.29305 -5822.19985 301.08265 DYNA PROP> 21.54442 -3756.32627 2113.63095 11.58053 1748.01329 DYNA INTERN> 685.78618 926.27843 0.00000 380.43289 300.67541 DYNA EXTERN> -1877.63052 -3701.77916 0.00000 -2535.96309 0.00000 DYNA PRESS> 0.00000 -1165.34220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465000 UPDECI: Nonbond update at step 1465020 UPDECI: Nonbond update at step 1465040 UPDECI: Nonbond update at step 1465060 UPDECI: Nonbond update at step 1465080 DYNA> 1465100 2930.20000 -3765.56248 2009.64776 -5775.21024 294.53932 DYNA PROP> 21.54208 -3747.45391 2070.82894 18.10858 2793.92177 DYNA INTERN> 680.94336 971.89006 0.00000 395.38531 316.67669 DYNA EXTERN> -1901.29467 -3712.86287 0.00000 -2525.94813 0.00000 DYNA PRESS> 0.00000 -1862.61452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465100 UPDECI: Nonbond update at step 1465120 UPDECI: Nonbond update at step 1465140 UPDECI: Nonbond update at step 1465160 UPDECI: Nonbond update at step 1465180 DYNA> 1465200 2930.40000 -3765.97012 2000.33706 -5766.30718 293.17472 DYNA PROP> 21.58157 -3747.09093 2060.75384 18.87919 282.03712 DYNA INTERN> 671.37181 974.68357 0.00000 398.68486 294.02144 DYNA EXTERN> -1867.43335 -3721.16608 0.00000 -2516.46943 0.00000 DYNA PRESS> 0.00000 -188.02475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1465200 2930.40000 -3765.97012 2000.33706 -5766.30718 293.17472 DYNA PROP> 21.58157 -3743.44217 2060.75384 22.52795 282.03712 DYNA INTERN> 671.37181 974.68357 0.00000 398.68486 294.02144 DYNA EXTERN> -1867.43335 -3721.16608 0.00000 -2516.46943 0.00000 DYNA PRESS> 0.00000 -188.02475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465200 UPDECI: Nonbond update at step 1465220 UPDECI: Nonbond update at step 1465240 UPDECI: Nonbond update at step 1465260 UPDECI: Nonbond update at step 1465280 DYNA> 1465300 2930.60000 -3766.18088 2062.49941 -5828.68029 302.28540 DYNA PROP> 21.52952 -3746.26291 2122.12686 19.91798 3727.95947 DYNA INTERN> 701.18240 964.71315 0.00000 369.22238 289.56851 DYNA EXTERN> -1926.43456 -3704.90795 0.00000 -2522.02422 0.00000 DYNA PRESS> 0.00000 -2485.30631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465300 UPDECI: Nonbond update at step 1465320 UPDECI: Nonbond update at step 1465340 UPDECI: Nonbond update at step 1465360 UPDECI: Nonbond update at step 1465380 DYNA> 1465400 2930.80000 -3766.85220 2064.81185 -5831.66404 302.62432 DYNA PROP> 21.34660 -3746.03037 2123.28587 20.82182 2569.59960 DYNA INTERN> 679.38871 912.98281 0.00000 406.54091 308.65670 DYNA EXTERN> -1898.29005 -3715.64804 0.00000 -2525.29510 0.00000 DYNA PRESS> 0.00000 -1713.06640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1465400 2930.80000 -3766.85220 2064.81185 -5831.66404 302.62432 DYNA PROP> 21.34660 -3749.60071 2123.28587 17.25149 2569.59960 DYNA INTERN> 679.38871 912.98281 0.00000 406.54091 308.65670 DYNA EXTERN> -1898.29005 -3715.64804 0.00000 -2525.29510 0.00000 DYNA PRESS> 0.00000 -1713.06640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465400 UPDECI: Nonbond update at step 1465420 UPDECI: Nonbond update at step 1465440 UPDECI: Nonbond update at step 1465460 UPDECI: Nonbond update at step 1465480 DYNA> 1465500 2931.00000 -3765.69172 2069.55572 -5835.24744 303.31959 DYNA PROP> 21.23148 -3746.21017 2128.33859 19.48155 2162.74399 DYNA INTERN> 654.54174 939.96592 0.00000 389.39370 301.54013 DYNA EXTERN> -1887.47448 -3695.59290 0.00000 -2537.62154 0.00000 DYNA PRESS> 0.00000 -1441.82932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465500 UPDECI: Nonbond update at step 1465520 UPDECI: Nonbond update at step 1465540 UPDECI: Nonbond update at step 1465560 UPDECI: Nonbond update at step 1465580 DYNA> 1465600 2931.20000 -3767.35566 2026.14893 -5793.50459 296.95778 DYNA PROP> 21.26927 -3746.51136 2084.21594 20.84430 1696.60831 DYNA INTERN> 674.52957 931.67658 0.00000 376.60348 298.08986 DYNA EXTERN> -1865.20469 -3693.26894 0.00000 -2515.93045 0.00000 DYNA PRESS> 0.00000 -1131.07220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99313 OLD TEMPERATURE - 296.9578 NEW TEMPERATURE - 292.8945 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608943E-02 -1.12755512E-02 55.486256 VELOCITY : 5.00772347E-14 7.21024993E-14 1.26666114E-04 ANGULAR MOMENTUM : 1.8748811 -16.223807 -8.41499437E-09 KINETIC ENERGY : 2.27349990E-04 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1465600 2931.20000 -3795.07980 1998.42479 -5793.50459 292.89445 DYNA PROP> 21.26927 -3775.74039 2056.48480 19.33941 1693.26849 DYNA INTERN> 674.52957 931.67658 0.00000 376.60348 298.08986 DYNA EXTERN> -1865.20469 -3693.26894 0.00000 -2515.93045 0.00000 DYNA PRESS> 0.00000 -1128.84566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465600 UPDECI: Nonbond update at step 1465620 UPDECI: Nonbond update at step 1465640 UPDECI: Nonbond update at step 1465660 UPDECI: Nonbond update at step 1465680 DYNA> 1465700 2931.40000 -3793.85245 2018.97842 -5812.83087 295.90685 DYNA PROP> 21.33286 -3774.75664 2077.45718 19.09581 3596.89830 DYNA INTERN> 700.16626 933.30870 0.00000 393.80272 306.02336 DYNA EXTERN> -1919.24478 -3694.28794 0.00000 -2532.59918 0.00000 DYNA PRESS> 0.00000 -2397.93220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465700 UPDECI: Nonbond update at step 1465720 UPDECI: Nonbond update at step 1465740 UPDECI: Nonbond update at step 1465760 UPDECI: Nonbond update at step 1465780 DYNA> 1465800 2931.60000 -3793.88360 2023.33253 -5817.21613 296.54500 DYNA PROP> 21.36758 -3774.81480 2081.56000 19.06880 2680.36060 DYNA INTERN> 690.20191 923.03718 0.00000 384.48194 293.86771 DYNA EXTERN> -1887.78547 -3699.03220 0.00000 -2521.98721 0.00000 DYNA PRESS> 0.00000 -1786.90707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1465800 2931.60000 -3793.88360 2023.33253 -5817.21613 296.54500 DYNA PROP> 21.36758 -3775.07892 2081.56000 18.80468 2680.36060 DYNA INTERN> 690.20191 923.03718 0.00000 384.48194 293.86771 DYNA EXTERN> -1887.78547 -3699.03220 0.00000 -2521.98721 0.00000 DYNA PRESS> 0.00000 -1786.90707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465800 UPDECI: Nonbond update at step 1465820 UPDECI: Nonbond update at step 1465840 UPDECI: Nonbond update at step 1465860 UPDECI: Nonbond update at step 1465880 DYNA> 1465900 2931.80000 -3794.04613 2076.23814 -5870.28427 304.29898 DYNA PROP> 21.17900 -3773.93355 2133.62521 20.11258 1811.43708 DYNA INTERN> 658.83676 873.53329 0.00000 384.98338 302.95059 DYNA EXTERN> -1867.42658 -3709.97893 0.00000 -2513.18277 0.00000 DYNA PRESS> 0.00000 -1207.62472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1465900 UPDECI: Nonbond update at step 1465920 UPDECI: Nonbond update at step 1465940 UPDECI: Nonbond update at step 1465960 UPDECI: Nonbond update at step 1465980 DYNA> 1466000 2932.00000 -3793.99161 2043.71500 -5837.70660 299.53230 DYNA PROP> 21.24747 -3774.17888 2102.23289 19.81273 1120.21937 DYNA INTERN> 654.46054 946.93512 0.00000 376.30873 295.48700 DYNA EXTERN> -1883.61161 -3707.13385 0.00000 -2520.15252 0.00000 DYNA PRESS> 0.00000 -746.81292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2932.00000 -3777.36136 2045.86547 -5823.22683 299.84748 AVER PROP> 21.34720 -3757.74345 2104.70597 19.61791 2073.21776 AVER INTERN> 671.69449 939.03880 0.00000 384.58713 296.57274 AVER EXTERN> -1884.87833 -3707.21109 0.00000 -2523.03057 0.00000 AVER PRESS> 0.00000 -1382.14517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2932.00000 13.39089 26.07162 26.79456 3.82113 FLUC PROP> 0.21916 13.55490 25.72615 1.02777 819.98399 FLUC INTERN> 17.55604 21.57626 0.00000 11.58435 11.18843 FLUC EXTERN> 18.37097 14.72597 0.00000 6.87787 0.00000 FLUC PRESS> 0.00000 546.65599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.90583617E-02 -3.90583617E-02 E AT STEP 0 : -3738.1947 -3738.1947 CORR. COEFFICIENT : -0.83181529 -0.83181529 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1466000 2932.00000 -3793.99161 2043.71500 -5837.70660 299.53230 DYNA PROP> 21.24747 -3768.61999 2102.23289 25.37162 1120.21937 DYNA INTERN> 654.46054 946.93512 0.00000 376.30873 295.48700 DYNA EXTERN> -1883.61161 -3707.13385 0.00000 -2520.15252 0.00000 DYNA PRESS> 0.00000 -746.81292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466000 UPDECI: Nonbond update at step 1466020 UPDECI: Nonbond update at step 1466040 UPDECI: Nonbond update at step 1466060 UPDECI: Nonbond update at step 1466080 DYNA> 1466100 2932.20000 -3795.78778 2018.68901 -5814.47679 295.86443 DYNA PROP> 21.24346 -3775.67550 2077.27484 20.11228 1687.39254 DYNA INTERN> 660.62560 928.76268 0.00000 405.11418 299.14636 DYNA EXTERN> -1866.00204 -3701.81974 0.00000 -2540.30385 0.00000 DYNA PRESS> 0.00000 -1124.92836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466100 UPDECI: Nonbond update at step 1466120 UPDECI: Nonbond update at step 1466140 UPDECI: Nonbond update at step 1466160 UPDECI: Nonbond update at step 1466180 DYNA> 1466200 2932.40000 -3795.39024 2050.94306 -5846.33330 300.59167 DYNA PROP> 21.25131 -3775.30362 2109.24297 20.08663 2721.46957 DYNA INTERN> 653.61420 960.58640 0.00000 378.56711 299.84633 DYNA EXTERN> -1928.93506 -3660.12656 0.00000 -2549.88571 0.00000 DYNA PRESS> 0.00000 -1814.31304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1466200 2932.40000 -3795.39024 2050.94306 -5846.33330 300.59167 DYNA PROP> 21.25131 -3773.77048 2109.24297 21.61977 2721.46957 DYNA INTERN> 653.61420 960.58640 0.00000 378.56711 299.84633 DYNA EXTERN> -1928.93506 -3660.12656 0.00000 -2549.88571 0.00000 DYNA PRESS> 0.00000 -1814.31304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466200 UPDECI: Nonbond update at step 1466220 UPDECI: Nonbond update at step 1466240 UPDECI: Nonbond update at step 1466260 UPDECI: Nonbond update at step 1466280 DYNA> 1466300 2932.60000 -3793.29694 2008.39751 -5801.69445 294.35608 DYNA PROP> 21.49065 -3774.77215 2068.04568 18.52479 2543.96159 DYNA INTERN> 689.54650 931.90284 0.00000 395.46433 301.01229 DYNA EXTERN> -1870.57794 -3722.39378 0.00000 -2526.64869 0.00000 DYNA PRESS> 0.00000 -1695.97439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466300 UPDECI: Nonbond update at step 1466320 UPDECI: Nonbond update at step 1466340 UPDECI: Nonbond update at step 1466360 UPDECI: Nonbond update at step 1466380 DYNA> 1466400 2932.80000 -3794.07461 2027.73443 -5821.80904 297.19015 DYNA PROP> 21.56606 -3775.60197 2087.28748 18.47264 2879.90158 DYNA INTERN> 698.44867 916.34593 0.00000 405.53619 303.63037 DYNA EXTERN> -1885.21541 -3724.85451 0.00000 -2535.70028 0.00000 DYNA PRESS> 0.00000 -1919.93439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1466400 2932.80000 -3794.07461 2027.73443 -5821.80904 297.19015 DYNA PROP> 21.56606 -3776.11968 2087.28748 17.95493 2879.90158 DYNA INTERN> 698.44867 916.34593 0.00000 405.53619 303.63037 DYNA EXTERN> -1885.21541 -3724.85451 0.00000 -2535.70028 0.00000 DYNA PRESS> 0.00000 -1919.93439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466400 UPDECI: Nonbond update at step 1466420 UPDECI: Nonbond update at step 1466440 UPDECI: Nonbond update at step 1466460 UPDECI: Nonbond update at step 1466480 DYNA> 1466500 2933.00000 -3794.71423 2042.54922 -5837.26345 299.36145 DYNA PROP> 21.43926 -3775.78210 2101.60474 18.93213 3143.42993 DYNA INTERN> 674.47246 913.69014 0.00000 377.07229 308.54799 DYNA EXTERN> -1863.09811 -3718.63396 0.00000 -2529.31426 0.00000 DYNA PRESS> 0.00000 -2095.61995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466500 UPDECI: Nonbond update at step 1466520 UPDECI: Nonbond update at step 1466540 UPDECI: Nonbond update at step 1466560 UPDECI: Nonbond update at step 1466580 DYNA> 1466600 2933.20000 -3797.61074 2084.13789 -5881.74862 305.45679 DYNA PROP> 21.01601 -3775.65704 2140.65357 21.95369 2627.54431 DYNA INTERN> 675.65939 898.45172 0.00000 388.56198 297.20012 DYNA EXTERN> -1880.54361 -3733.56991 0.00000 -2527.50831 0.00000 DYNA PRESS> 0.00000 -1751.69621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1466600 2933.20000 -3797.61074 2084.13789 -5881.74862 305.45679 DYNA PROP> 21.01601 -3777.09286 2140.65357 20.51788 2627.54431 DYNA INTERN> 675.65939 898.45172 0.00000 388.56198 297.20012 DYNA EXTERN> -1880.54361 -3733.56991 0.00000 -2527.50831 0.00000 DYNA PRESS> 0.00000 -1751.69621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466600 UPDECI: Nonbond update at step 1466620 UPDECI: Nonbond update at step 1466640 UPDECI: Nonbond update at step 1466660 UPDECI: Nonbond update at step 1466680 DYNA> 1466700 2933.40000 -3793.95830 2040.38660 -5834.34489 299.04449 DYNA PROP> 21.54244 -3774.62468 2099.49753 19.33362 2299.24898 DYNA INTERN> 675.20095 917.79423 0.00000 377.23711 302.04318 DYNA EXTERN> -1866.36081 -3719.64320 0.00000 -2520.61636 0.00000 DYNA PRESS> 0.00000 -1532.83265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466700 UPDECI: Nonbond update at step 1466720 UPDECI: Nonbond update at step 1466740 UPDECI: Nonbond update at step 1466760 UPDECI: Nonbond update at step 1466780 DYNA> 1466800 2933.60000 -3791.98009 2047.93369 -5839.91378 300.15061 DYNA PROP> 21.67548 -3774.51183 2108.52656 17.46825 2402.77535 DYNA INTERN> 703.54825 924.15777 0.00000 388.79775 293.73499 DYNA EXTERN> -1897.28806 -3728.12668 0.00000 -2524.73780 0.00000 DYNA PRESS> 0.00000 -1601.85024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1466800 2933.60000 -3791.98009 2047.93369 -5839.91378 300.15061 DYNA PROP> 21.67548 -3769.07245 2108.52656 22.90764 2402.77535 DYNA INTERN> 703.54825 924.15777 0.00000 388.79775 293.73499 DYNA EXTERN> -1897.28806 -3728.12668 0.00000 -2524.73780 0.00000 DYNA PRESS> 0.00000 -1601.85024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466800 UPDECI: Nonbond update at step 1466820 UPDECI: Nonbond update at step 1466840 UPDECI: Nonbond update at step 1466860 UPDECI: Nonbond update at step 1466880 DYNA> 1466900 2933.80000 -3792.68921 2044.78862 -5837.47783 299.68966 DYNA PROP> 21.59893 -3774.06300 2104.65695 18.62621 2443.10479 DYNA INTERN> 675.26382 904.23400 0.00000 396.84956 310.67821 DYNA EXTERN> -1876.34952 -3734.58768 0.00000 -2513.56624 0.00000 DYNA PRESS> 0.00000 -1628.73653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1466900 UPDECI: Nonbond update at step 1466920 UPDECI: Nonbond update at step 1466940 UPDECI: Nonbond update at step 1466960 UPDECI: Nonbond update at step 1466980 DYNA> 1467000 2934.00000 -3793.40419 2043.46580 -5836.87000 299.49578 DYNA PROP> 21.49788 -3773.57879 2102.52132 19.82540 1621.30780 DYNA INTERN> 679.69218 904.35349 0.00000 394.84102 315.48563 DYNA EXTERN> -1870.91716 -3746.23612 0.00000 -2514.08904 0.00000 DYNA PRESS> 0.00000 -1080.87187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2934.00000 -3794.52676 2039.68926 -5834.21602 298.94228 AVER PROP> 21.36474 -3774.96617 2098.38358 19.56058 2073.65459 AVER INTERN> 670.83979 929.84296 0.00000 386.68597 303.09538 AVER EXTERN> -1879.92654 -3716.53008 0.00000 -2528.22350 0.00000 AVER PRESS> 0.00000 -1382.43640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2934.00000 1.26366 23.89469 24.63539 3.50207 FLUC PROP> 0.21393 0.72267 23.22618 1.14600 778.31317 FLUC INTERN> 16.96014 19.94380 0.00000 12.00161 11.04902 FLUC EXTERN> 19.84081 20.32938 0.00000 10.59678 0.00000 FLUC PRESS> 0.00000 518.87545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.52885287E-03 1.52885287E-03 E AT STEP 0 : -3775.7314 -3775.7314 CORR. COEFFICIENT : 0.61071348 0.61071348 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1467000 2934.00000 -3793.40419 2043.46580 -5836.87000 299.49578 DYNA PROP> 21.49788 -3779.29569 2102.52132 14.10851 1621.30780 DYNA INTERN> 679.69218 904.35349 0.00000 394.84102 315.48563 DYNA EXTERN> -1870.91716 -3746.23612 0.00000 -2514.08904 0.00000 DYNA PRESS> 0.00000 -1080.87187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467000 UPDECI: Nonbond update at step 1467020 UPDECI: Nonbond update at step 1467040 UPDECI: Nonbond update at step 1467060 UPDECI: Nonbond update at step 1467080 DYNA> 1467100 2934.20000 -3793.76962 2026.98855 -5820.75817 297.08083 DYNA PROP> 21.24452 -3773.90780 2085.37238 19.86182 2549.30414 DYNA INTERN> 675.58448 913.14568 0.00000 392.38726 313.83162 DYNA EXTERN> -1872.71502 -3709.42537 0.00000 -2533.56682 0.00000 DYNA PRESS> 0.00000 -1699.53609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467100 UPDECI: Nonbond update at step 1467120 UPDECI: Nonbond update at step 1467140 UPDECI: Nonbond update at step 1467160 UPDECI: Nonbond update at step 1467180 DYNA> 1467200 2934.40000 -3792.21103 2022.11532 -5814.32636 296.36660 DYNA PROP> 21.44733 -3773.49650 2082.15284 18.71453 1894.66996 DYNA INTERN> 670.59622 934.89792 0.00000 390.90309 285.37919 DYNA EXTERN> -1875.20602 -3694.86443 0.00000 -2526.03232 0.00000 DYNA PRESS> 0.00000 -1263.11331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1467200 2934.40000 -3792.21103 2022.11532 -5814.32636 296.36660 DYNA PROP> 21.44733 -3768.92466 2082.15284 23.28637 1894.66996 DYNA INTERN> 670.59622 934.89792 0.00000 390.90309 285.37919 DYNA EXTERN> -1875.20602 -3694.86443 0.00000 -2526.03232 0.00000 DYNA PRESS> 0.00000 -1263.11331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467200 UPDECI: Nonbond update at step 1467220 UPDECI: Nonbond update at step 1467240 UPDECI: Nonbond update at step 1467260 UPDECI: Nonbond update at step 1467280 DYNA> 1467300 2934.60000 -3792.62951 2058.33792 -5850.96743 301.67548 DYNA PROP> 21.36327 -3773.21560 2116.99604 19.41391 2268.16359 DYNA INTERN> 673.85930 900.13148 0.00000 391.00211 299.28899 DYNA EXTERN> -1885.64308 -3708.53053 0.00000 -2521.07570 0.00000 DYNA PRESS> 0.00000 -1512.10906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467300 UPDECI: Nonbond update at step 1467320 UPDECI: Nonbond update at step 1467340 UPDECI: Nonbond update at step 1467360 UPDECI: Nonbond update at step 1467380 DYNA> 1467400 2934.80000 -3793.94658 2034.88524 -5828.83182 298.23819 DYNA PROP> 21.24456 -3773.66029 2092.66287 20.28629 1604.75640 DYNA INTERN> 663.97873 895.00584 0.00000 385.14218 302.44526 DYNA EXTERN> -1853.31693 -3687.15207 0.00000 -2534.93484 0.00000 DYNA PRESS> 0.00000 -1069.83760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1467400 2934.80000 -3793.94658 2034.88524 -5828.83182 298.23819 DYNA PROP> 21.24456 -3774.69505 2092.66287 19.25152 1604.75640 DYNA INTERN> 663.97873 895.00584 0.00000 385.14218 302.44526 DYNA EXTERN> -1853.31693 -3687.15207 0.00000 -2534.93484 0.00000 DYNA PRESS> 0.00000 -1069.83760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467400 UPDECI: Nonbond update at step 1467420 UPDECI: Nonbond update at step 1467440 UPDECI: Nonbond update at step 1467460 UPDECI: Nonbond update at step 1467480 DYNA> 1467500 2935.00000 -3790.28618 1961.89544 -5752.18162 287.54061 DYNA PROP> 21.63454 -3773.02639 2022.35399 17.25980 2085.91659 DYNA INTERN> 693.67647 947.79379 0.00000 426.45169 287.58462 DYNA EXTERN> -1902.51698 -3670.13124 0.00000 -2535.03998 0.00000 DYNA PRESS> 0.00000 -1390.61106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467500 UPDECI: Nonbond update at step 1467520 UPDECI: Nonbond update at step 1467540 UPDECI: Nonbond update at step 1467560 UPDECI: Nonbond update at step 1467580 DYNA> 1467600 2935.20000 -3790.71635 2010.57341 -5801.28976 294.67499 DYNA PROP> 21.68237 -3773.25354 2071.10623 17.46281 1142.99438 DYNA INTERN> 696.02094 908.81033 0.00000 386.88141 298.32623 DYNA EXTERN> -1820.86629 -3751.06106 0.00000 -2519.40132 0.00000 DYNA PRESS> 0.00000 -761.99625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1467600 2935.20000 -3790.71635 2010.57341 -5801.28976 294.67499 DYNA PROP> 21.68237 -3769.74559 2071.10623 20.97076 1142.99438 DYNA INTERN> 696.02094 908.81033 0.00000 386.88141 298.32623 DYNA EXTERN> -1820.86629 -3751.06106 0.00000 -2519.40132 0.00000 DYNA PRESS> 0.00000 -761.99625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467600 UPDECI: Nonbond update at step 1467620 UPDECI: Nonbond update at step 1467640 UPDECI: Nonbond update at step 1467660 UPDECI: Nonbond update at step 1467680 DYNA> 1467700 2935.40000 -3792.83069 2012.80028 -5805.63097 295.00136 DYNA PROP> 21.38743 -3773.68969 2071.83659 19.14100 1821.06233 DYNA INTERN> 665.78970 953.15466 0.00000 382.04574 305.32461 DYNA EXTERN> -1853.30387 -3725.91134 0.00000 -2532.73046 0.00000 DYNA PRESS> 0.00000 -1214.04155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467700 UPDECI: Nonbond update at step 1467720 UPDECI: Nonbond update at step 1467740 UPDECI: Nonbond update at step 1467760 UPDECI: Nonbond update at step 1467780 DYNA> 1467800 2935.60000 -3794.54422 2049.18297 -5843.72720 300.33371 DYNA PROP> 21.31715 -3774.48938 2107.31381 20.05484 2564.99331 DYNA INTERN> 672.54605 918.35930 0.00000 384.52434 307.04222 DYNA EXTERN> -1884.97837 -3690.66001 0.00000 -2550.56072 0.00000 DYNA PRESS> 0.00000 -1709.99554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1467800 2935.60000 -3794.54422 2049.18297 -5843.72720 300.33371 DYNA PROP> 21.31715 -3781.08730 2107.31381 13.45692 2564.99331 DYNA INTERN> 672.54605 918.35930 0.00000 384.52434 307.04222 DYNA EXTERN> -1884.97837 -3690.66001 0.00000 -2550.56072 0.00000 DYNA PRESS> 0.00000 -1709.99554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467800 UPDECI: Nonbond update at step 1467820 UPDECI: Nonbond update at step 1467840 UPDECI: Nonbond update at step 1467860 UPDECI: Nonbond update at step 1467880 DYNA> 1467900 2935.80000 -3793.31613 2035.19340 -5828.50954 298.28336 DYNA PROP> 21.31114 -3773.64983 2093.94866 19.66630 3175.12381 DYNA INTERN> 683.19820 914.06716 0.00000 383.21293 303.59838 DYNA EXTERN> -1860.64086 -3700.79121 0.00000 -2551.15414 0.00000 DYNA PRESS> 0.00000 -2116.74921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1467900 UPDECI: Nonbond update at step 1467920 UPDECI: Nonbond update at step 1467940 UPDECI: Nonbond update at step 1467960 UPDECI: Nonbond update at step 1467980 DYNA> 1468000 2936.00000 -3793.97088 2028.45432 -5822.42521 297.29566 DYNA PROP> 21.07936 -3773.50312 2085.96142 20.46776 2304.16466 DYNA INTERN> 678.38357 928.25431 0.00000 376.19133 297.63071 DYNA EXTERN> -1860.49605 -3688.01019 0.00000 -2554.37889 0.00000 DYNA PRESS> 0.00000 -1536.10977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2936.00000 -3793.05627 2035.43535 -5828.49162 298.31882 AVER PROP> 21.31471 -3773.49475 2094.11407 19.56152 2138.70527 AVER INTERN> 667.64810 925.71381 0.00000 392.30958 300.70397 AVER EXTERN> -1874.22036 -3706.62423 0.00000 -2534.02249 0.00000 AVER PRESS> 0.00000 -1425.80352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2936.00000 1.13869 24.09675 24.77077 3.53168 FLUC PROP> 0.21799 0.38938 23.45926 1.16711 773.53238 FLUC INTERN> 18.23849 19.19102 0.00000 12.35329 11.36996 FLUC EXTERN> 21.15799 20.88239 0.00000 9.82019 0.00000 FLUC PRESS> 0.00000 515.68825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.71062273E-05 -2.71062273E-05 E AT STEP 0 : -3773.4812 -3773.4812 CORR. COEFFICIENT : -2.00956812E-02 -2.00956812E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1468000 2936.00000 -3793.97088 2028.45432 -5822.42521 297.29566 DYNA PROP> 21.07936 -3776.64422 2085.96142 17.32666 2304.16466 DYNA INTERN> 678.38357 928.25431 0.00000 376.19133 297.63071 DYNA EXTERN> -1860.49605 -3688.01019 0.00000 -2554.37889 0.00000 DYNA PRESS> 0.00000 -1536.10977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468000 UPDECI: Nonbond update at step 1468020 UPDECI: Nonbond update at step 1468040 UPDECI: Nonbond update at step 1468060 UPDECI: Nonbond update at step 1468080 DYNA> 1468100 2936.20000 -3793.03602 2013.97345 -5807.00947 295.17331 DYNA PROP> 21.26455 -3773.81422 2072.65494 19.22180 4301.50243 DYNA INTERN> 691.61383 920.64355 0.00000 392.71316 294.45990 DYNA EXTERN> -1855.71684 -3701.63421 0.00000 -2549.08887 0.00000 DYNA PRESS> 0.00000 -2867.66829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468100 UPDECI: Nonbond update at step 1468120 UPDECI: Nonbond update at step 1468140 UPDECI: Nonbond update at step 1468160 UPDECI: Nonbond update at step 1468180 DYNA> 1468200 2936.40000 -3794.56334 2075.97094 -5870.53428 304.25982 DYNA PROP> 21.07741 -3773.20692 2132.78440 21.35642 2013.32439 DYNA INTERN> 665.56800 955.69332 0.00000 379.81810 292.50220 DYNA EXTERN> -1870.38895 -3767.99993 0.00000 -2525.72703 0.00000 DYNA PRESS> 0.00000 -1342.21626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1468200 2936.40000 -3794.56334 2075.97094 -5870.53428 304.25982 DYNA PROP> 21.07741 -3776.84385 2132.78440 17.71949 2013.32439 DYNA INTERN> 665.56800 955.69332 0.00000 379.81810 292.50220 DYNA EXTERN> -1870.38895 -3767.99993 0.00000 -2525.72703 0.00000 DYNA PRESS> 0.00000 -1342.21626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468200 UPDECI: Nonbond update at step 1468220 UPDECI: Nonbond update at step 1468240 UPDECI: Nonbond update at step 1468260 UPDECI: Nonbond update at step 1468280 DYNA> 1468300 2936.60000 -3794.58081 2043.24382 -5837.82463 299.46325 DYNA PROP> 21.14605 -3773.57142 2100.75616 21.00939 2325.49524 DYNA INTERN> 665.92693 945.13930 0.00000 388.44558 276.86101 DYNA EXTERN> -1875.66003 -3720.13226 0.00000 -2518.40516 0.00000 DYNA PRESS> 0.00000 -1550.33016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468300 UPDECI: Nonbond update at step 1468320 UPDECI: Nonbond update at step 1468340 UPDECI: Nonbond update at step 1468360 UPDECI: Nonbond update at step 1468380 DYNA> 1468400 2936.80000 -3793.83483 2006.42597 -5800.26080 294.06713 DYNA PROP> 21.31350 -3773.70270 2064.69281 20.13214 3001.16983 DYNA INTERN> 660.95632 956.24265 0.00000 381.42914 297.65975 DYNA EXTERN> -1850.98633 -3722.30406 0.00000 -2523.25827 0.00000 DYNA PRESS> 0.00000 -2000.77989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1468400 2936.80000 -3793.83483 2006.42597 -5800.26080 294.06713 DYNA PROP> 21.31350 -3775.98858 2064.69281 17.84625 3001.16983 DYNA INTERN> 660.95632 956.24265 0.00000 381.42914 297.65975 DYNA EXTERN> -1850.98633 -3722.30406 0.00000 -2523.25827 0.00000 DYNA PRESS> 0.00000 -2000.77989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468400 UPDECI: Nonbond update at step 1468420 UPDECI: Nonbond update at step 1468440 UPDECI: Nonbond update at step 1468460 UPDECI: Nonbond update at step 1468480 DYNA> 1468500 2937.00000 -3793.28113 2030.31417 -5823.59530 297.56824 DYNA PROP> 21.18438 -3773.04638 2088.40485 20.23475 675.21798 DYNA INTERN> 677.32813 954.46385 0.00000 374.56531 290.68231 DYNA EXTERN> -1890.89217 -3713.08442 0.00000 -2516.65830 0.00000 DYNA PRESS> 0.00000 -450.14532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468500 UPDECI: Nonbond update at step 1468520 UPDECI: Nonbond update at step 1468540 UPDECI: Nonbond update at step 1468560 UPDECI: Nonbond update at step 1468580 DYNA> 1468600 2937.20000 -3791.19661 2028.67028 -5819.86689 297.32731 DYNA PROP> 21.43888 -3772.48484 2088.52567 18.71177 2509.63106 DYNA INTERN> 666.99528 928.68119 0.00000 399.16282 306.09046 DYNA EXTERN> -1863.81701 -3745.79062 0.00000 -2511.18900 0.00000 DYNA PRESS> 0.00000 -1673.08737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1468600 2937.20000 -3791.19661 2028.67028 -5819.86689 297.32731 DYNA PROP> 21.43888 -3769.18488 2088.52567 22.01172 2509.63106 DYNA INTERN> 666.99528 928.68119 0.00000 399.16282 306.09046 DYNA EXTERN> -1863.81701 -3745.79062 0.00000 -2511.18900 0.00000 DYNA PRESS> 0.00000 -1673.08737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468600 UPDECI: Nonbond update at step 1468620 UPDECI: Nonbond update at step 1468640 UPDECI: Nonbond update at step 1468660 UPDECI: Nonbond update at step 1468680 DYNA> 1468700 2937.40000 -3792.87002 2075.15049 -5868.02051 304.13957 DYNA PROP> 21.05717 -3771.34418 2132.61190 21.52583 2784.82932 DYNA INTERN> 668.55115 902.90755 0.00000 399.74661 300.68977 DYNA EXTERN> -1897.32989 -3721.05931 0.00000 -2521.52639 0.00000 DYNA PRESS> 0.00000 -1856.55288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468700 UPDECI: Nonbond update at step 1468720 UPDECI: Nonbond update at step 1468740 UPDECI: Nonbond update at step 1468760 UPDECI: Nonbond update at step 1468780 DYNA> 1468800 2937.60000 -3790.77921 2048.49133 -5839.27054 300.23234 DYNA PROP> 21.39488 -3770.77768 2107.30862 20.00153 1375.17244 DYNA INTERN> 649.04136 944.64867 0.00000 399.37865 291.26934 DYNA EXTERN> -1869.80814 -3736.65820 0.00000 -2517.14222 0.00000 DYNA PRESS> 0.00000 -916.78163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1468800 2937.60000 -3790.77921 2048.49133 -5839.27054 300.23234 DYNA PROP> 21.39488 -3776.91990 2107.30862 13.85931 1375.17244 DYNA INTERN> 649.04136 944.64867 0.00000 399.37865 291.26934 DYNA EXTERN> -1869.80814 -3736.65820 0.00000 -2517.14222 0.00000 DYNA PRESS> 0.00000 -916.78163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468800 UPDECI: Nonbond update at step 1468820 UPDECI: Nonbond update at step 1468840 UPDECI: Nonbond update at step 1468860 UPDECI: Nonbond update at step 1468880 DYNA> 1468900 2937.80000 -3790.53219 2055.70754 -5846.23973 301.28996 DYNA PROP> 21.39808 -3770.98905 2115.11231 19.54314 2361.97041 DYNA INTERN> 665.80736 944.48210 0.00000 397.96260 307.45514 DYNA EXTERN> -1865.58038 -3769.52084 0.00000 -2526.84571 0.00000 DYNA PRESS> 0.00000 -1574.64694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1468900 UPDECI: Nonbond update at step 1468920 UPDECI: Nonbond update at step 1468940 UPDECI: Nonbond update at step 1468960 UPDECI: Nonbond update at step 1468980 DYNA> 1469000 2938.00000 -3790.27008 2036.39819 -5826.66826 298.45993 DYNA PROP> 21.50831 -3771.47078 2096.15085 18.79930 2405.74239 DYNA INTERN> 695.40517 913.56009 0.00000 401.36840 296.75846 DYNA EXTERN> -1883.33104 -3706.80735 0.00000 -2543.62199 0.00000 DYNA PRESS> 0.00000 -1603.82826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2938.00000 -3792.13594 2039.65250 -5831.78844 298.93689 AVER PROP> 21.33239 -3772.55366 2098.39834 19.58228 2083.07634 AVER INTERN> 669.79320 932.55080 0.00000 389.11915 298.60992 AVER EXTERN> -1874.61974 -3722.54139 0.00000 -2524.70039 0.00000 AVER PRESS> 0.00000 -1388.71756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2938.00000 1.54731 24.60052 25.46771 3.60552 FLUC PROP> 0.24149 1.09379 23.85208 1.27591 746.23292 FLUC INTERN> 19.30381 20.49793 0.00000 11.39430 12.01225 FLUC EXTERN> 19.60005 23.39663 0.00000 11.98817 0.00000 FLUC PRESS> 0.00000 497.48861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.38328139E-03 3.38328139E-03 E AT STEP 0 : -3774.2470 -3774.2470 CORR. COEFFICIENT : 0.89292471 0.89292471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1469000 2938.00000 -3790.27008 2036.39819 -5826.66826 298.45993 DYNA PROP> 21.50831 -3765.24980 2096.15085 25.02028 2405.74239 DYNA INTERN> 695.40517 913.56009 0.00000 401.36840 296.75846 DYNA EXTERN> -1883.33104 -3706.80735 0.00000 -2543.62199 0.00000 DYNA PRESS> 0.00000 -1603.82826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469000 UPDECI: Nonbond update at step 1469020 UPDECI: Nonbond update at step 1469040 UPDECI: Nonbond update at step 1469060 UPDECI: Nonbond update at step 1469080 DYNA> 1469100 2938.20000 -3791.13975 2035.38145 -5826.52120 298.31092 DYNA PROP> 21.34075 -3771.30996 2094.41593 19.82979 1860.86972 DYNA INTERN> 664.51256 931.31484 0.00000 410.30959 314.93736 DYNA EXTERN> -1921.72971 -3699.98997 0.00000 -2525.87586 0.00000 DYNA PRESS> 0.00000 -1240.57981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469100 UPDECI: Nonbond update at step 1469120 UPDECI: Nonbond update at step 1469140 UPDECI: Nonbond update at step 1469160 UPDECI: Nonbond update at step 1469180 DYNA> 1469200 2938.40000 -3792.59869 2095.75218 -5888.35086 307.15901 DYNA PROP> 21.00018 -3770.46617 2152.73204 22.13252 2436.98833 DYNA INTERN> 652.08291 941.05420 0.00000 384.13402 275.10796 DYNA EXTERN> -1902.38458 -3729.28250 0.00000 -2509.06286 0.00000 DYNA PRESS> 0.00000 -1624.65888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1469200 2938.40000 -3792.59869 2095.75218 -5888.35086 307.15901 DYNA PROP> 21.00018 -3770.57408 2152.73204 22.02461 2436.98833 DYNA INTERN> 652.08291 941.05420 0.00000 384.13402 275.10796 DYNA EXTERN> -1902.38458 -3729.28250 0.00000 -2509.06286 0.00000 DYNA PRESS> 0.00000 -1624.65888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469200 UPDECI: Nonbond update at step 1469220 UPDECI: Nonbond update at step 1469240 UPDECI: Nonbond update at step 1469260 UPDECI: Nonbond update at step 1469280 DYNA> 1469300 2938.60000 -3788.40178 2014.34332 -5802.74509 295.22751 DYNA PROP> 21.75417 -3770.16615 2075.11914 18.23563 542.64130 DYNA INTERN> 667.73526 971.78628 0.00000 385.47629 300.55990 DYNA EXTERN> -1873.85783 -3748.61472 0.00000 -2505.83027 0.00000 DYNA PRESS> 0.00000 -361.76086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469300 UPDECI: Nonbond update at step 1469320 UPDECI: Nonbond update at step 1469340 UPDECI: Nonbond update at step 1469360 UPDECI: Nonbond update at step 1469380 DYNA> 1469400 2938.80000 -3789.52867 1994.48370 -5784.01238 292.31684 DYNA PROP> 21.40709 -3770.58606 2053.35249 18.94261 2090.28978 DYNA INTERN> 667.16991 932.95186 0.00000 408.07412 297.33284 DYNA EXTERN> -1844.19759 -3733.55545 0.00000 -2511.78806 0.00000 DYNA PRESS> 0.00000 -1393.52652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1469400 2938.80000 -3789.52867 1994.48370 -5784.01238 292.31684 DYNA PROP> 21.40709 -3771.63473 2053.35249 17.89394 2090.28978 DYNA INTERN> 667.16991 932.95186 0.00000 408.07412 297.33284 DYNA EXTERN> -1844.19759 -3733.55545 0.00000 -2511.78806 0.00000 DYNA PRESS> 0.00000 -1393.52652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469400 UPDECI: Nonbond update at step 1469420 UPDECI: Nonbond update at step 1469440 UPDECI: Nonbond update at step 1469460 UPDECI: Nonbond update at step 1469480 DYNA> 1469500 2939.00000 -3789.24251 2022.98277 -5812.22528 296.49373 DYNA PROP> 21.33011 -3770.73446 2081.36142 18.50806 2569.31129 DYNA INTERN> 677.44285 927.92819 0.00000 397.51845 312.49403 DYNA EXTERN> -1877.77648 -3724.86336 0.00000 -2524.96897 0.00000 DYNA PRESS> 0.00000 -1712.87419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469500 UPDECI: Nonbond update at step 1469520 UPDECI: Nonbond update at step 1469540 UPDECI: Nonbond update at step 1469560 UPDECI: Nonbond update at step 1469580 DYNA> 1469600 2939.20000 -3789.92193 2056.65722 -5846.57915 301.42915 DYNA PROP> 21.26850 -3769.79190 2113.88789 20.13003 3428.08519 DYNA INTERN> 683.92943 915.16286 0.00000 409.00109 298.44750 DYNA EXTERN> -1925.45829 -3708.06286 0.00000 -2519.59887 0.00000 DYNA PRESS> 0.00000 -2285.39013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1469600 2939.20000 -3789.92193 2056.65722 -5846.57915 301.42915 DYNA PROP> 21.26850 -3773.52907 2113.88789 16.39286 3428.08519 DYNA INTERN> 683.92943 915.16286 0.00000 409.00109 298.44750 DYNA EXTERN> -1925.45829 -3708.06286 0.00000 -2519.59887 0.00000 DYNA PRESS> 0.00000 -2285.39013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469600 UPDECI: Nonbond update at step 1469620 UPDECI: Nonbond update at step 1469640 UPDECI: Nonbond update at step 1469660 UPDECI: Nonbond update at step 1469680 DYNA> 1469700 2939.40000 -3787.51212 2008.52123 -5796.03335 294.37421 DYNA PROP> 21.71003 -3770.02764 2068.68672 17.48447 2065.87743 DYNA INTERN> 710.10441 902.97797 0.00000 383.12205 292.37414 DYNA EXTERN> -1862.92322 -3713.32797 0.00000 -2508.36073 0.00000 DYNA PRESS> 0.00000 -1377.25162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469700 UPDECI: Nonbond update at step 1469720 UPDECI: Nonbond update at step 1469740 UPDECI: Nonbond update at step 1469760 UPDECI: Nonbond update at step 1469780 DYNA> 1469800 2939.60000 -3790.08878 2060.54119 -5850.62998 301.99840 DYNA PROP> 21.09526 -3769.61053 2117.93026 20.47825 1336.57742 DYNA INTERN> 650.74007 936.02015 0.00000 389.63735 294.12610 DYNA EXTERN> -1878.10291 -3727.72813 0.00000 -2515.32262 0.00000 DYNA PRESS> 0.00000 -891.05161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1469800 2939.60000 -3790.08878 2060.54119 -5850.62998 301.99840 DYNA PROP> 21.09526 -3774.80968 2117.93026 15.27911 1336.57742 DYNA INTERN> 650.74007 936.02015 0.00000 389.63735 294.12610 DYNA EXTERN> -1878.10291 -3727.72813 0.00000 -2515.32262 0.00000 DYNA PRESS> 0.00000 -891.05161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469800 UPDECI: Nonbond update at step 1469820 UPDECI: Nonbond update at step 1469840 UPDECI: Nonbond update at step 1469860 UPDECI: Nonbond update at step 1469880 DYNA> 1469900 2939.80000 -3790.31646 2025.10571 -5815.42217 296.80488 DYNA PROP> 21.03789 -3769.72452 2082.84341 20.59194 1894.38395 DYNA INTERN> 666.32985 931.24989 0.00000 401.95958 298.61894 DYNA EXTERN> -1867.57964 -3735.28787 0.00000 -2510.71293 0.00000 DYNA PRESS> 0.00000 -1262.92263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1469900 UPDECI: Nonbond update at step 1469920 UPDECI: Nonbond update at step 1469940 UPDECI: Nonbond update at step 1469960 UPDECI: Nonbond update at step 1469980 DYNA> 1470000 2940.00000 -3790.57363 2030.03675 -5820.61038 297.52758 DYNA PROP> 21.29327 -3770.90185 2088.52428 19.67178 3694.16758 DYNA INTERN> 672.60694 970.92700 0.00000 398.32182 303.42287 DYNA EXTERN> -1922.98871 -3709.37239 0.00000 -2533.52791 0.00000 DYNA PRESS> 0.00000 -2462.77839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2940.00000 -3789.82908 2041.59880 -5831.42789 299.22215 AVER PROP> 21.34580 -3770.30125 2100.18727 19.52783 2087.57056 AVER INTERN> 670.32217 937.33432 0.00000 390.23463 301.50757 AVER EXTERN> -1888.15638 -3726.54876 0.00000 -2516.12142 0.00000 AVER PRESS> 0.00000 -1391.71371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2940.00000 1.13328 24.47550 25.15295 3.58719 FLUC PROP> 0.19195 0.63484 23.97243 0.99467 722.29238 FLUC INTERN> 16.95688 21.82109 0.00000 11.10852 11.73589 FLUC EXTERN> 19.32570 18.08802 0.00000 8.85159 0.00000 FLUC PRESS> 0.00000 481.52826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54252817E-03 1.54252817E-03 E AT STEP 0 : -3771.0733 -3771.0733 CORR. COEFFICIENT : 0.70141524 0.70141524 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1470000 2940.00000 -3790.57363 2030.03675 -5820.61038 297.52758 DYNA PROP> 21.29327 -3772.50918 2088.52428 18.06445 3694.16758 DYNA INTERN> 672.60694 970.92700 0.00000 398.32182 303.42287 DYNA EXTERN> -1922.98871 -3709.37239 0.00000 -2533.52791 0.00000 DYNA PRESS> 0.00000 -2462.77839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470000 UPDECI: Nonbond update at step 1470020 UPDECI: Nonbond update at step 1470040 UPDECI: Nonbond update at step 1470060 UPDECI: Nonbond update at step 1470080 DYNA> 1470100 2940.20000 -3789.79699 2017.72041 -5807.51740 295.72247 DYNA PROP> 21.52870 -3771.37958 2077.46661 18.41741 1539.61447 DYNA INTERN> 654.48539 966.13954 0.00000 388.18329 325.02778 DYNA EXTERN> -1863.17829 -3741.80760 0.00000 -2536.36752 0.00000 DYNA PRESS> 0.00000 -1026.40965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470100 UPDECI: Nonbond update at step 1470120 UPDECI: Nonbond update at step 1470140 UPDECI: Nonbond update at step 1470160 UPDECI: Nonbond update at step 1470180 DYNA> 1470200 2940.40000 -3792.69354 2048.38920 -5841.08274 300.21737 DYNA PROP> 20.92320 -3770.78764 2105.16966 21.90590 1513.34795 DYNA INTERN> 634.54866 926.94452 0.00000 407.99572 298.24794 DYNA EXTERN> -1881.11607 -3700.77143 0.00000 -2526.93208 0.00000 DYNA PRESS> 0.00000 -1008.89863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1470200 2940.40000 -3792.69354 2048.38920 -5841.08274 300.21737 DYNA PROP> 20.92320 -3774.84648 2105.16966 17.84706 1513.34795 DYNA INTERN> 634.54866 926.94452 0.00000 407.99572 298.24794 DYNA EXTERN> -1881.11607 -3700.77143 0.00000 -2526.93208 0.00000 DYNA PRESS> 0.00000 -1008.89863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470200 UPDECI: Nonbond update at step 1470220 UPDECI: Nonbond update at step 1470240 UPDECI: Nonbond update at step 1470260 UPDECI: Nonbond update at step 1470280 DYNA> 1470300 2940.60000 -3789.66424 2039.46172 -5829.12596 298.90893 DYNA PROP> 21.56628 -3770.10211 2098.55210 19.56213 2452.22268 DYNA INTERN> 675.74779 920.18958 0.00000 413.20062 277.99983 DYNA EXTERN> -1884.85362 -3703.43629 0.00000 -2527.97387 0.00000 DYNA PRESS> 0.00000 -1634.81512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470300 UPDECI: Nonbond update at step 1470320 UPDECI: Nonbond update at step 1470340 UPDECI: Nonbond update at step 1470360 UPDECI: Nonbond update at step 1470380 DYNA> 1470400 2940.80000 -3788.44383 2038.74970 -5827.19353 298.80458 DYNA PROP> 21.68602 -3769.94402 2098.80696 18.49981 1008.09499 DYNA INTERN> 695.92906 927.36170 0.00000 379.17189 279.07886 DYNA EXTERN> -1887.79273 -3710.32194 0.00000 -2510.62038 0.00000 DYNA PRESS> 0.00000 -672.06333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1470400 2940.80000 -3788.44383 2038.74970 -5827.19353 298.80458 DYNA PROP> 21.68602 -3768.29980 2098.80696 20.14403 1008.09499 DYNA INTERN> 695.92906 927.36170 0.00000 379.17189 279.07886 DYNA EXTERN> -1887.79273 -3710.32194 0.00000 -2510.62038 0.00000 DYNA PRESS> 0.00000 -672.06333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470400 UPDECI: Nonbond update at step 1470420 UPDECI: Nonbond update at step 1470440 UPDECI: Nonbond update at step 1470460 UPDECI: Nonbond update at step 1470480 DYNA> 1470500 2941.00000 -3789.06135 2040.14407 -5829.20542 299.00894 DYNA PROP> 21.26301 -3768.96552 2098.91780 20.09583 1851.13762 DYNA INTERN> 657.49930 930.19298 0.00000 389.20149 306.81172 DYNA EXTERN> -1892.43891 -3712.64290 0.00000 -2507.82911 0.00000 DYNA PRESS> 0.00000 -1234.09175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470500 UPDECI: Nonbond update at step 1470520 UPDECI: Nonbond update at step 1470540 UPDECI: Nonbond update at step 1470560 UPDECI: Nonbond update at step 1470580 DYNA> 1470600 2941.20000 -3790.05743 2067.53471 -5857.59214 303.02339 DYNA PROP> 21.00313 -3768.69730 2124.70823 21.36012 2148.81754 DYNA INTERN> 632.03122 933.78337 0.00000 401.34090 295.72761 DYNA EXTERN> -1877.52928 -3726.63539 0.00000 -2516.31057 0.00000 DYNA PRESS> 0.00000 -1432.54503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1470600 2941.20000 -3790.05743 2067.53471 -5857.59214 303.02339 DYNA PROP> 21.00313 -3771.86565 2124.70823 18.19178 2148.81754 DYNA INTERN> 632.03122 933.78337 0.00000 401.34090 295.72761 DYNA EXTERN> -1877.52928 -3726.63539 0.00000 -2516.31057 0.00000 DYNA PRESS> 0.00000 -1432.54503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470600 UPDECI: Nonbond update at step 1470620 UPDECI: Nonbond update at step 1470640 UPDECI: Nonbond update at step 1470660 UPDECI: Nonbond update at step 1470680 DYNA> 1470700 2941.40000 -3788.28352 2037.90680 -5826.19032 298.68104 DYNA PROP> 21.26938 -3768.81239 2097.14555 19.47113 1708.89642 DYNA INTERN> 650.85220 977.06160 0.00000 391.45175 284.05336 DYNA EXTERN> -1865.58447 -3754.52776 0.00000 -2509.49699 0.00000 DYNA PRESS> 0.00000 -1139.26428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470700 UPDECI: Nonbond update at step 1470720 UPDECI: Nonbond update at step 1470740 UPDECI: Nonbond update at step 1470760 UPDECI: Nonbond update at step 1470780 DYNA> 1470800 2941.60000 -3790.47642 2033.75870 -5824.23512 298.07308 DYNA PROP> 21.20327 -3769.36050 2091.47775 21.11592 1495.20329 DYNA INTERN> 658.36246 952.94026 0.00000 394.30380 287.80078 DYNA EXTERN> -1851.57056 -3730.62142 0.00000 -2535.45045 0.00000 DYNA PRESS> 0.00000 -996.80220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1470800 2941.60000 -3790.47642 2033.75870 -5824.23512 298.07308 DYNA PROP> 21.20327 -3762.55118 2091.47775 27.92524 1495.20329 DYNA INTERN> 658.36246 952.94026 0.00000 394.30380 287.80078 DYNA EXTERN> -1851.57056 -3730.62142 0.00000 -2535.45045 0.00000 DYNA PRESS> 0.00000 -996.80220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470800 UPDECI: Nonbond update at step 1470820 UPDECI: Nonbond update at step 1470840 UPDECI: Nonbond update at step 1470860 UPDECI: Nonbond update at step 1470880 DYNA> 1470900 2941.80000 -3789.21868 2049.46988 -5838.68856 300.37576 DYNA PROP> 21.53914 -3769.99311 2108.85040 19.22557 1699.23068 DYNA INTERN> 667.48324 922.94774 0.00000 384.02588 297.49017 DYNA EXTERN> -1867.22111 -3710.41959 0.00000 -2532.99490 0.00000 DYNA PRESS> 0.00000 -1132.82045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1470900 UPDECI: Nonbond update at step 1470920 UPDECI: Nonbond update at step 1470940 UPDECI: Nonbond update at step 1470960 UPDECI: Nonbond update at step 1470980 DYNA> 1471000 2942.00000 -3790.48523 2059.37329 -5849.85852 301.82723 DYNA PROP> 21.04638 -3769.72645 2116.77941 20.75878 2472.21167 DYNA INTERN> 641.45081 938.74293 0.00000 401.93860 299.11665 DYNA EXTERN> -1870.21075 -3722.84401 0.00000 -2538.05276 0.00000 DYNA PRESS> 0.00000 -1648.14111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2942.00000 -3789.47830 2040.73129 -5830.20959 299.09500 AVER PROP> 21.38081 -3769.83719 2099.65077 19.64112 2089.67861 AVER INTERN> 665.80279 937.44943 0.00000 394.49211 300.03216 AVER EXTERN> -1884.15470 -3720.03540 0.00000 -2523.79597 0.00000 AVER PRESS> 0.00000 -1393.11907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2942.00000 1.32938 26.04455 26.61222 3.81716 FLUC PROP> 0.22744 0.80446 25.42730 1.18320 717.60532 FLUC INTERN> 18.41977 21.06052 0.00000 13.55207 12.11125 FLUC EXTERN> 16.25687 17.67256 0.00000 10.50192 0.00000 FLUC PRESS> 0.00000 478.40355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.86872581E-03 1.86872581E-03 E AT STEP 0 : -3770.7725 -3770.7725 CORR. COEFFICIENT : 0.67057873 0.67057873 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1471000 2942.00000 -3790.48523 2059.37329 -5849.85852 301.82723 DYNA PROP> 21.04638 -3769.91461 2116.77941 20.57062 2472.21167 DYNA INTERN> 641.45081 938.74293 0.00000 401.93860 299.11665 DYNA EXTERN> -1870.21075 -3722.84401 0.00000 -2538.05276 0.00000 DYNA PRESS> 0.00000 -1648.14111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471000 UPDECI: Nonbond update at step 1471020 UPDECI: Nonbond update at step 1471040 UPDECI: Nonbond update at step 1471060 UPDECI: Nonbond update at step 1471080 DYNA> 1471100 2942.20000 -3788.21286 2013.07523 -5801.28809 295.04166 DYNA PROP> 21.43628 -3770.32334 2072.59939 17.88952 1767.54710 DYNA INTERN> 669.73996 959.51028 0.00000 399.39106 284.71069 DYNA EXTERN> -1848.55549 -3728.21249 0.00000 -2537.87209 0.00000 DYNA PRESS> 0.00000 -1178.36474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471100 UPDECI: Nonbond update at step 1471120 UPDECI: Nonbond update at step 1471140 UPDECI: Nonbond update at step 1471160 UPDECI: Nonbond update at step 1471180 DYNA> 1471200 2942.40000 -3790.86324 2046.80922 -5837.67246 299.98580 DYNA PROP> 21.05040 -3769.59159 2103.99292 21.27165 3207.05416 DYNA INTERN> 671.53188 923.17020 0.00000 401.19466 275.32495 DYNA EXTERN> -1883.19741 -3685.20146 0.00000 -2540.49530 0.00000 DYNA PRESS> 0.00000 -2138.03611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1471200 2942.40000 -3790.86324 2046.80922 -5837.67246 299.98580 DYNA PROP> 21.05040 -3773.10835 2103.99292 17.75490 3207.05416 DYNA INTERN> 671.53188 923.17020 0.00000 401.19466 275.32495 DYNA EXTERN> -1883.19741 -3685.20146 0.00000 -2540.49530 0.00000 DYNA PRESS> 0.00000 -2138.03611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471200 UPDECI: Nonbond update at step 1471220 UPDECI: Nonbond update at step 1471240 UPDECI: Nonbond update at step 1471260 UPDECI: Nonbond update at step 1471280 DYNA> 1471300 2942.60000 -3786.94571 2004.26581 -5791.21152 293.75053 DYNA PROP> 21.77267 -3769.78829 2065.33315 17.15742 2534.10038 DYNA INTERN> 663.33428 953.57491 0.00000 372.67025 321.66883 DYNA EXTERN> -1863.58271 -3715.04324 0.00000 -2523.83384 0.00000 DYNA PRESS> 0.00000 -1689.40025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471300 UPDECI: Nonbond update at step 1471320 UPDECI: Nonbond update at step 1471340 UPDECI: Nonbond update at step 1471360 UPDECI: Nonbond update at step 1471380 DYNA> 1471400 2942.80000 -3789.26022 2046.53937 -5835.79960 299.94625 DYNA PROP> 21.26424 -3769.59969 2105.32141 19.66054 815.33593 DYNA INTERN> 656.59515 967.09482 0.00000 387.48823 284.65528 DYNA EXTERN> -1878.31302 -3729.53861 0.00000 -2523.78143 0.00000 DYNA PRESS> 0.00000 -543.55729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1471400 2942.80000 -3789.26022 2046.53937 -5835.79960 299.94625 DYNA PROP> 21.26424 -3765.71709 2105.32141 23.54313 815.33593 DYNA INTERN> 656.59515 967.09482 0.00000 387.48823 284.65528 DYNA EXTERN> -1878.31302 -3729.53861 0.00000 -2523.78143 0.00000 DYNA PRESS> 0.00000 -543.55729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471400 UPDECI: Nonbond update at step 1471420 UPDECI: Nonbond update at step 1471440 UPDECI: Nonbond update at step 1471460 UPDECI: Nonbond update at step 1471480 DYNA> 1471500 2943.00000 -3788.96247 2027.21400 -5816.17646 297.11387 DYNA PROP> 21.11001 -3769.12620 2084.79476 19.83627 2216.64923 DYNA INTERN> 662.86756 961.63651 0.00000 390.24736 296.44420 DYNA EXTERN> -1887.32588 -3719.00427 0.00000 -2521.04195 0.00000 DYNA PRESS> 0.00000 -1477.76616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471500 UPDECI: Nonbond update at step 1471520 UPDECI: Nonbond update at step 1471540 UPDECI: Nonbond update at step 1471560 UPDECI: Nonbond update at step 1471580 DYNA> 1471600 2943.20000 -3788.18158 2033.87025 -5822.05183 298.08943 DYNA PROP> 21.17051 -3767.83333 2091.88799 20.34825 2623.83364 DYNA INTERN> 678.41592 969.58239 0.00000 379.56078 295.56522 DYNA EXTERN> -1925.19458 -3713.56413 0.00000 -2506.41744 0.00000 DYNA PRESS> 0.00000 -1749.22243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1471600 2943.20000 -3788.18158 2033.87025 -5822.05183 298.08943 DYNA PROP> 21.17051 -3768.63979 2091.88799 19.54179 2623.83364 DYNA INTERN> 678.41592 969.58239 0.00000 379.56078 295.56522 DYNA EXTERN> -1925.19458 -3713.56413 0.00000 -2506.41744 0.00000 DYNA PRESS> 0.00000 -1749.22243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471600 UPDECI: Nonbond update at step 1471620 UPDECI: Nonbond update at step 1471640 UPDECI: Nonbond update at step 1471660 UPDECI: Nonbond update at step 1471680 DYNA> 1471700 2943.40000 -3787.71526 2042.09632 -5829.81158 299.29507 DYNA PROP> 21.09153 -3767.66063 2100.18295 20.05463 1935.01202 DYNA INTERN> 667.06033 946.44493 0.00000 367.92326 305.94821 DYNA EXTERN> -1913.81963 -3705.58959 0.00000 -2497.77909 0.00000 DYNA PRESS> 0.00000 -1290.00801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471700 UPDECI: Nonbond update at step 1471720 UPDECI: Nonbond update at step 1471740 UPDECI: Nonbond update at step 1471760 UPDECI: Nonbond update at step 1471780 DYNA> 1471800 2943.60000 -3788.09205 2041.75216 -5829.84421 299.24463 DYNA PROP> 21.35917 -3768.79718 2100.47234 19.29488 2337.52539 DYNA INTERN> 669.77560 971.04880 0.00000 389.85358 297.35948 DYNA EXTERN> -1901.62443 -3746.36018 0.00000 -2509.89706 0.00000 DYNA PRESS> 0.00000 -1558.35026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1471800 2943.60000 -3788.09205 2041.75216 -5829.84421 299.24463 DYNA PROP> 21.35917 -3772.74698 2100.47234 15.34507 2337.52539 DYNA INTERN> 669.77560 971.04880 0.00000 389.85358 297.35948 DYNA EXTERN> -1901.62443 -3746.36018 0.00000 -2509.89706 0.00000 DYNA PRESS> 0.00000 -1558.35026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471800 UPDECI: Nonbond update at step 1471820 UPDECI: Nonbond update at step 1471840 UPDECI: Nonbond update at step 1471860 UPDECI: Nonbond update at step 1471880 DYNA> 1471900 2943.80000 -3787.30439 2009.99606 -5797.30046 294.59037 DYNA PROP> 21.43199 -3768.67806 2068.82164 18.62633 2114.59085 DYNA INTERN> 668.77450 919.25595 0.00000 417.59023 312.98354 DYNA EXTERN> -1903.70701 -3693.00510 0.00000 -2519.19257 0.00000 DYNA PRESS> 0.00000 -1409.72723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1471900 UPDECI: Nonbond update at step 1471920 UPDECI: Nonbond update at step 1471940 UPDECI: Nonbond update at step 1471960 UPDECI: Nonbond update at step 1471980 DYNA> 1472000 2944.00000 -3788.25985 2043.53940 -5831.79925 299.50657 DYNA PROP> 21.49758 -3769.66370 2102.89189 18.59615 1870.59294 DYNA INTERN> 685.15356 947.11244 0.00000 374.96609 300.89190 DYNA EXTERN> -1876.77566 -3746.72326 0.00000 -2516.42431 0.00000 DYNA PRESS> 0.00000 -1247.06196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2944.00000 -3788.60229 2040.61603 -5829.21832 299.07811 AVER PROP> 21.28980 -3769.09280 2099.14938 19.50949 2094.09837 AVER INTERN> 661.97405 941.33342 0.00000 389.93845 303.48428 AVER EXTERN> -1888.24808 -3717.75011 0.00000 -2519.95034 0.00000 AVER PRESS> 0.00000 -1396.06558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2944.00000 1.39769 24.72957 25.46740 3.62443 FLUC PROP> 0.23474 0.77454 24.01798 1.27262 639.29781 FLUC INTERN> 17.58407 19.55135 0.00000 12.82196 12.37663 FLUC EXTERN> 17.49378 17.83446 0.00000 14.70060 0.00000 FLUC PRESS> 0.00000 426.19854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.74468857E-03 1.74468857E-03 E AT STEP 0 : -3769.9660 -3769.9660 CORR. COEFFICIENT : 0.65025569 0.65025569 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1472000 2944.00000 -3788.25985 2043.53940 -5831.79925 299.50657 DYNA PROP> 21.49758 -3767.73431 2102.89189 20.52554 1870.59294 DYNA INTERN> 685.15356 947.11244 0.00000 374.96609 300.89190 DYNA EXTERN> -1876.77566 -3746.72326 0.00000 -2516.42431 0.00000 DYNA PRESS> 0.00000 -1247.06196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472000 UPDECI: Nonbond update at step 1472020 UPDECI: Nonbond update at step 1472040 UPDECI: Nonbond update at step 1472060 UPDECI: Nonbond update at step 1472080 DYNA> 1472100 2944.20000 -3790.87036 2073.66227 -5864.53264 303.92146 DYNA PROP> 21.21412 -3770.23476 2131.12998 20.63561 3085.85196 DYNA INTERN> 659.88655 938.76149 0.00000 385.66100 289.94564 DYNA EXTERN> -1923.18587 -3667.50541 0.00000 -2548.09604 0.00000 DYNA PRESS> 0.00000 -2057.23464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472100 UPDECI: Nonbond update at step 1472120 UPDECI: Nonbond update at step 1472140 UPDECI: Nonbond update at step 1472160 UPDECI: Nonbond update at step 1472180 DYNA> 1472200 2944.40000 -3791.16785 2024.97754 -5816.14539 296.78609 DYNA PROP> 21.13200 -3770.01890 2081.81967 21.14894 2965.69438 DYNA INTERN> 695.17520 920.39884 0.00000 429.45875 280.56634 DYNA EXTERN> -1885.76725 -3705.24176 0.00000 -2550.73551 0.00000 DYNA PRESS> 0.00000 -1977.12959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1472200 2944.40000 -3791.16785 2024.97754 -5816.14539 296.78609 DYNA PROP> 21.13200 -3772.27153 2081.81967 18.89632 2965.69438 DYNA INTERN> 695.17520 920.39884 0.00000 429.45875 280.56634 DYNA EXTERN> -1885.76725 -3705.24176 0.00000 -2550.73551 0.00000 DYNA PRESS> 0.00000 -1977.12959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472200 UPDECI: Nonbond update at step 1472220 UPDECI: Nonbond update at step 1472240 UPDECI: Nonbond update at step 1472260 UPDECI: Nonbond update at step 1472280 DYNA> 1472300 2944.60000 -3790.52311 2026.58950 -5817.11260 297.02235 DYNA PROP> 21.31513 -3770.31615 2084.89942 20.20695 1900.48742 DYNA INTERN> 666.91025 934.64667 0.00000 377.12872 326.88956 DYNA EXTERN> -1841.75879 -3731.31648 0.00000 -2549.61252 0.00000 DYNA PRESS> 0.00000 -1266.99161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472300 UPDECI: Nonbond update at step 1472320 UPDECI: Nonbond update at step 1472340 UPDECI: Nonbond update at step 1472360 UPDECI: Nonbond update at step 1472380 DYNA> 1472400 2944.80000 -3788.91477 2033.18999 -5822.10476 297.98973 DYNA PROP> 21.29014 -3769.64556 2091.68921 19.26921 1580.01076 DYNA INTERN> 637.25078 976.97361 0.00000 402.78937 273.19848 DYNA EXTERN> -1854.57956 -3722.09371 0.00000 -2535.64373 0.00000 DYNA PRESS> 0.00000 -1053.34051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1472400 2944.80000 -3788.91477 2033.18999 -5822.10476 297.98973 DYNA PROP> 21.29014 -3776.21925 2091.68921 12.69552 1580.01076 DYNA INTERN> 637.25078 976.97361 0.00000 402.78937 273.19848 DYNA EXTERN> -1854.57956 -3722.09371 0.00000 -2535.64373 0.00000 DYNA PRESS> 0.00000 -1053.34051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472400 UPDECI: Nonbond update at step 1472420 UPDECI: Nonbond update at step 1472440 UPDECI: Nonbond update at step 1472460 UPDECI: Nonbond update at step 1472480 DYNA> 1472500 2945.00000 -3788.96711 2060.88900 -5849.85611 302.04937 DYNA PROP> 21.29118 -3768.96326 2118.53533 20.00385 2167.32480 DYNA INTERN> 670.15571 900.79892 0.00000 415.32266 297.52257 DYNA EXTERN> -1887.65524 -3711.86051 0.00000 -2534.14021 0.00000 DYNA PRESS> 0.00000 -1444.88320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472500 UPDECI: Nonbond update at step 1472520 UPDECI: Nonbond update at step 1472540 UPDECI: Nonbond update at step 1472560 UPDECI: Nonbond update at step 1472580 DYNA> 1472600 2945.20000 -3786.90564 2001.46581 -5788.37145 293.34015 DYNA PROP> 21.71725 -3768.49002 2060.97312 18.41562 1359.56393 DYNA INTERN> 656.44383 940.60561 0.00000 407.94797 327.84828 DYNA EXTERN> -1877.11421 -3719.66613 0.00000 -2524.43680 0.00000 DYNA PRESS> 0.00000 -906.37596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1472600 2945.20000 -3786.90564 2001.46581 -5788.37145 293.34015 DYNA PROP> 21.71725 -3766.92877 2060.97312 19.97687 1359.56393 DYNA INTERN> 656.44383 940.60561 0.00000 407.94797 327.84828 DYNA EXTERN> -1877.11421 -3719.66613 0.00000 -2524.43680 0.00000 DYNA PRESS> 0.00000 -906.37596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472600 UPDECI: Nonbond update at step 1472620 UPDECI: Nonbond update at step 1472640 UPDECI: Nonbond update at step 1472660 UPDECI: Nonbond update at step 1472680 DYNA> 1472700 2945.40000 -3787.01864 2031.04597 -5818.06461 297.67550 DYNA PROP> 21.29207 -3767.34431 2089.49923 19.67434 2726.41814 DYNA INTERN> 679.90930 963.55015 0.00000 397.16171 293.54975 DYNA EXTERN> -1909.56838 -3728.03306 0.00000 -2514.63408 0.00000 DYNA PRESS> 0.00000 -1817.61209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472700 UPDECI: Nonbond update at step 1472720 UPDECI: Nonbond update at step 1472740 UPDECI: Nonbond update at step 1472760 UPDECI: Nonbond update at step 1472780 DYNA> 1472800 2945.60000 -3787.31586 2058.27359 -5845.58946 301.66605 DYNA PROP> 21.04101 -3767.00152 2115.83888 20.31434 2497.61973 DYNA INTERN> 650.02336 956.81020 0.00000 380.33955 329.86808 DYNA EXTERN> -1937.47984 -3708.12299 0.00000 -2517.02783 0.00000 DYNA PRESS> 0.00000 -1665.07982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1472800 2945.60000 -3787.31586 2058.27359 -5845.58946 301.66605 DYNA PROP> 21.04101 -3765.66457 2115.83888 21.65129 2497.61973 DYNA INTERN> 650.02336 956.81020 0.00000 380.33955 329.86808 DYNA EXTERN> -1937.47984 -3708.12299 0.00000 -2517.02783 0.00000 DYNA PRESS> 0.00000 -1665.07982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472800 UPDECI: Nonbond update at step 1472820 UPDECI: Nonbond update at step 1472840 UPDECI: Nonbond update at step 1472860 UPDECI: Nonbond update at step 1472880 DYNA> 1472900 2945.80000 -3787.53484 2089.71865 -5877.25348 306.27472 DYNA PROP> 21.04268 -3766.33078 2146.51459 21.20405 1558.05749 DYNA INTERN> 641.22894 961.66313 0.00000 377.52839 282.33354 DYNA EXTERN> -1860.52284 -3770.54231 0.00000 -2508.94232 0.00000 DYNA PRESS> 0.00000 -1038.70499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1472900 UPDECI: Nonbond update at step 1472920 UPDECI: Nonbond update at step 1472940 UPDECI: Nonbond update at step 1472960 UPDECI: Nonbond update at step 1472980 DYNA> 1473000 2946.00000 -3784.96624 2069.74660 -5854.71283 303.34757 DYNA PROP> 21.32343 -3766.66459 2128.92420 18.30165 1881.50611 DYNA INTERN> 670.82464 946.67461 0.00000 380.35442 301.63325 DYNA EXTERN> -1852.63994 -3790.90314 0.00000 -2510.65668 0.00000 DYNA PRESS> 0.00000 -1254.33741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2946.00000 -3788.04694 2046.76709 -5834.81403 299.97963 AVER PROP> 21.31130 -3768.56533 2105.21638 19.48161 2136.34071 AVER INTERN> 664.90333 940.33326 0.00000 392.19222 305.99079 AVER EXTERN> -1878.13481 -3731.13068 0.00000 -2528.96815 0.00000 AVER PRESS> 0.00000 -1424.22714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2946.00000 1.80222 26.20423 26.41654 3.84056 FLUC PROP> 0.18392 1.52404 25.69534 1.01291 792.45354 FLUC INTERN> 17.13817 21.90807 0.00000 14.17037 14.43734 FLUC EXTERN> 20.27395 25.75245 0.00000 15.80693 0.00000 FLUC PRESS> 0.00000 528.30236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.98289571E-03 4.98289571E-03 E AT STEP 0 : -3771.0593 -3771.0593 CORR. COEFFICIENT : 0.94382872 0.94382872 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1473000 2946.00000 -3784.96624 2069.74660 -5854.71283 303.34757 DYNA PROP> 21.32343 -3765.84840 2128.92420 19.11784 1881.50611 DYNA INTERN> 670.82464 946.67461 0.00000 380.35442 301.63325 DYNA EXTERN> -1852.63994 -3790.90314 0.00000 -2510.65668 0.00000 DYNA PRESS> 0.00000 -1254.33741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473000 UPDECI: Nonbond update at step 1473020 UPDECI: Nonbond update at step 1473040 UPDECI: Nonbond update at step 1473060 UPDECI: Nonbond update at step 1473080 DYNA> 1473100 2946.20000 -3785.46463 2055.27149 -5840.73612 301.22606 DYNA PROP> 21.39037 -3766.64447 2113.76141 18.82016 1347.94873 DYNA INTERN> 694.76124 942.34828 0.00000 388.17076 291.31978 DYNA EXTERN> -1907.98934 -3743.22653 0.00000 -2506.12031 0.00000 DYNA PRESS> 0.00000 -898.63249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473100 UPDECI: Nonbond update at step 1473120 UPDECI: Nonbond update at step 1473140 UPDECI: Nonbond update at step 1473160 UPDECI: Nonbond update at step 1473180 DYNA> 1473200 2946.40000 -3785.83712 2017.84819 -5803.68531 295.74120 DYNA PROP> 21.33488 -3766.82762 2075.89382 19.00950 1504.16767 DYNA INTERN> 680.17026 944.13063 0.00000 405.66583 319.46477 DYNA EXTERN> -1901.54896 -3743.72965 0.00000 -2507.83819 0.00000 DYNA PRESS> 0.00000 -1002.77845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1473200 2946.40000 -3785.83712 2017.84819 -5803.68531 295.74120 DYNA PROP> 21.33488 -3756.83278 2075.89382 29.00435 1504.16767 DYNA INTERN> 680.17026 944.13063 0.00000 405.66583 319.46477 DYNA EXTERN> -1901.54896 -3743.72965 0.00000 -2507.83819 0.00000 DYNA PRESS> 0.00000 -1002.77845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473200 UPDECI: Nonbond update at step 1473220 UPDECI: Nonbond update at step 1473240 UPDECI: Nonbond update at step 1473260 UPDECI: Nonbond update at step 1473280 DYNA> 1473300 2946.60000 -3785.06134 2039.51528 -5824.57663 298.91678 DYNA PROP> 21.42391 -3766.63418 2098.03781 18.42716 1527.21320 DYNA INTERN> 671.19565 955.36030 0.00000 385.83706 311.38110 DYNA EXTERN> -1899.68695 -3746.26628 0.00000 -2502.39750 0.00000 DYNA PRESS> 0.00000 -1018.14214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473300 UPDECI: Nonbond update at step 1473320 UPDECI: Nonbond update at step 1473340 UPDECI: Nonbond update at step 1473360 UPDECI: Nonbond update at step 1473380 DYNA> 1473400 2946.80000 -3786.82423 2081.04913 -5867.87336 305.00409 DYNA PROP> 20.98225 -3766.22143 2137.58243 20.60281 1792.07683 DYNA INTERN> 645.40426 959.98570 0.00000 375.86848 298.90535 DYNA EXTERN> -1873.51447 -3779.47932 0.00000 -2495.04336 0.00000 DYNA PRESS> 0.00000 -1194.71789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1473400 2946.80000 -3786.82423 2081.04913 -5867.87336 305.00409 DYNA PROP> 20.98225 -3765.32408 2137.58243 21.50016 1792.07683 DYNA INTERN> 645.40426 959.98570 0.00000 375.86848 298.90535 DYNA EXTERN> -1873.51447 -3779.47932 0.00000 -2495.04336 0.00000 DYNA PRESS> 0.00000 -1194.71789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473400 UPDECI: Nonbond update at step 1473420 UPDECI: Nonbond update at step 1473440 UPDECI: Nonbond update at step 1473460 UPDECI: Nonbond update at step 1473480 DYNA> 1473500 2947.00000 -3786.05565 2075.86936 -5861.92501 304.24493 DYNA PROP> 21.29303 -3766.93219 2133.78751 19.12346 2448.63063 DYNA INTERN> 669.18164 929.51584 0.00000 372.31302 296.88830 DYNA EXTERN> -1907.95932 -3696.83433 0.00000 -2525.03015 0.00000 DYNA PRESS> 0.00000 -1632.42042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473500 UPDECI: Nonbond update at step 1473520 UPDECI: Nonbond update at step 1473540 UPDECI: Nonbond update at step 1473560 UPDECI: Nonbond update at step 1473580 DYNA> 1473600 2947.20000 -3786.72797 2045.38834 -5832.11631 299.77755 DYNA PROP> 21.29081 -3767.34847 2102.62211 19.37950 1174.51005 DYNA INTERN> 660.88003 926.47157 0.00000 392.89719 296.97962 DYNA EXTERN> -1882.19952 -3699.22562 0.00000 -2527.91957 0.00000 DYNA PRESS> 0.00000 -783.00670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99275 OLD TEMPERATURE - 299.7776 NEW TEMPERATURE - 295.4485 DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608943E-02 -1.12755512E-02 55.488925 VELOCITY : 3.04577070E-14 2.53315583E-14 1.58883229E-05 ANGULAR MOMENTUM : 0.83192228 -2.0752787 2.82512838E-10 KINETIC ENERGY : 3.57709240E-06 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1473600 2947.20000 -3816.26506 2015.85124 -5832.11631 295.44852 DYNA PROP> 21.29081 -3797.19587 2073.07628 19.06920 1170.73907 DYNA INTERN> 660.88003 926.47157 0.00000 392.89719 296.97962 DYNA EXTERN> -1882.19952 -3699.22562 0.00000 -2527.91957 0.00000 DYNA PRESS> 0.00000 -780.49271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473600 UPDECI: Nonbond update at step 1473620 UPDECI: Nonbond update at step 1473640 UPDECI: Nonbond update at step 1473660 UPDECI: Nonbond update at step 1473680 DYNA> 1473700 2947.40000 -3816.41135 2044.45443 -5860.86579 299.64068 DYNA PROP> 21.09292 -3797.05938 2101.52598 19.35198 2224.12321 DYNA INTERN> 666.88148 943.44753 0.00000 388.63349 298.86373 DYNA EXTERN> -1893.37758 -3738.97956 0.00000 -2526.33487 0.00000 DYNA PRESS> 0.00000 -1482.74880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473700 UPDECI: Nonbond update at step 1473720 UPDECI: Nonbond update at step 1473740 UPDECI: Nonbond update at step 1473760 UPDECI: Nonbond update at step 1473780 DYNA> 1473800 2947.60000 -3815.70469 2064.10403 -5879.80872 302.52058 DYNA PROP> 20.80615 -3795.37577 2119.86504 20.32892 1727.69810 DYNA INTERN> 636.75536 932.52607 0.00000 399.61849 297.05591 DYNA EXTERN> -1886.10915 -3759.72291 0.00000 -2499.93249 0.00000 DYNA PRESS> 0.00000 -1151.79873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1473800 2947.60000 -3815.70469 2064.10403 -5879.80872 302.52058 DYNA PROP> 20.80615 -3796.84755 2119.86504 18.85715 1727.69810 DYNA INTERN> 636.75536 932.52607 0.00000 399.61849 297.05591 DYNA EXTERN> -1886.10915 -3759.72291 0.00000 -2499.93249 0.00000 DYNA PRESS> 0.00000 -1151.79873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473800 UPDECI: Nonbond update at step 1473820 UPDECI: Nonbond update at step 1473840 UPDECI: Nonbond update at step 1473860 UPDECI: Nonbond update at step 1473880 DYNA> 1473900 2947.80000 -3815.21020 2016.70610 -5831.91630 295.57381 DYNA PROP> 21.21116 -3796.53044 2074.31858 18.67976 2159.10766 DYNA INTERN> 662.46358 944.78758 0.00000 388.25626 310.03435 DYNA EXTERN> -1891.88889 -3741.93284 0.00000 -2503.63634 0.00000 DYNA PRESS> 0.00000 -1439.40511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1473900 UPDECI: Nonbond update at step 1473920 UPDECI: Nonbond update at step 1473940 UPDECI: Nonbond update at step 1473960 UPDECI: Nonbond update at step 1473980 DYNA> 1474000 2948.00000 -3815.23552 2018.14645 -5833.38197 295.78491 DYNA PROP> 21.30259 -3796.29488 2075.40388 18.94064 2200.26162 DYNA INTERN> 692.67028 943.60631 0.00000 392.96866 292.16771 DYNA EXTERN> -1884.59538 -3767.83085 0.00000 -2502.36870 0.00000 DYNA PRESS> 0.00000 -1466.84108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2948.00000 -3797.66554 2049.59824 -5847.26379 300.39457 AVER PROP> 21.15351 -3778.51076 2107.05510 19.15479 2106.01135 AVER INTERN> 664.37290 941.31731 0.00000 385.78129 304.64609 AVER EXTERN> -1895.05590 -3739.69037 0.00000 -2508.63510 0.00000 AVER PRESS> 0.00000 -1404.00757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2948.00000 14.49210 26.66916 25.71076 3.90870 FLUC PROP> 0.21888 14.55724 26.23420 1.14652 766.62125 FLUC INTERN> 17.60754 18.63703 0.00000 12.90619 12.45742 FLUC EXTERN> 19.98180 19.46498 0.00000 12.01887 0.00000 FLUC PRESS> 0.00000 511.08084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.26862442E-02 -4.26862442E-02 E AT STEP 0 : -3757.1463 -3757.1463 CORR. COEFFICIENT : -0.84648273 -0.84648273 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1474000 2948.00000 -3815.23552 2018.14645 -5833.38197 295.78491 DYNA PROP> 21.30259 -3791.86837 2075.40388 23.36714 2200.26162 DYNA INTERN> 692.67028 943.60631 0.00000 392.96866 292.16771 DYNA EXTERN> -1884.59538 -3767.83085 0.00000 -2502.36870 0.00000 DYNA PRESS> 0.00000 -1466.84108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474000 UPDECI: Nonbond update at step 1474020 UPDECI: Nonbond update at step 1474040 UPDECI: Nonbond update at step 1474060 UPDECI: Nonbond update at step 1474080 DYNA> 1474100 2948.20000 -3812.64907 2041.23546 -5853.88453 299.16890 DYNA PROP> 21.49222 -3796.52919 2100.69537 16.11987 1888.38852 DYNA INTERN> 681.41950 950.99269 0.00000 387.31992 273.84835 DYNA EXTERN> -1895.21633 -3748.09970 0.00000 -2504.14895 0.00000 DYNA PRESS> 0.00000 -1258.92568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474100 UPDECI: Nonbond update at step 1474120 UPDECI: Nonbond update at step 1474140 UPDECI: Nonbond update at step 1474160 UPDECI: Nonbond update at step 1474180 DYNA> 1474200 2948.40000 -3816.40300 2051.72959 -5868.13259 300.70694 DYNA PROP> 20.92962 -3796.63473 2107.67702 19.76828 2581.77375 DYNA INTERN> 666.60193 902.71160 0.00000 395.66880 307.87029 DYNA EXTERN> -1890.21072 -3731.18777 0.00000 -2519.58671 0.00000 DYNA PRESS> 0.00000 -1721.18250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1474200 2948.40000 -3816.40300 2051.72959 -5868.13259 300.70694 DYNA PROP> 20.92962 -3800.43784 2107.67702 15.96517 2581.77375 DYNA INTERN> 666.60193 902.71160 0.00000 395.66880 307.87029 DYNA EXTERN> -1890.21072 -3731.18777 0.00000 -2519.58671 0.00000 DYNA PRESS> 0.00000 -1721.18250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474200 UPDECI: Nonbond update at step 1474220 UPDECI: Nonbond update at step 1474240 UPDECI: Nonbond update at step 1474260 UPDECI: Nonbond update at step 1474280 DYNA> 1474300 2948.60000 -3818.12377 2053.03348 -5871.15724 300.89805 DYNA PROP> 20.80742 -3797.68938 2108.52771 20.43439 2139.20677 DYNA INTERN> 624.20173 915.98176 0.00000 408.76859 305.51380 DYNA EXTERN> -1886.48343 -3708.38443 0.00000 -2530.75526 0.00000 DYNA PRESS> 0.00000 -1426.13785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474300 UPDECI: Nonbond update at step 1474320 UPDECI: Nonbond update at step 1474340 UPDECI: Nonbond update at step 1474360 UPDECI: Nonbond update at step 1474380 DYNA> 1474400 2948.80000 -3816.07246 2031.12172 -5847.19418 297.68660 DYNA PROP> 21.40086 -3797.83465 2088.65876 18.23780 1562.56916 DYNA INTERN> 648.81397 924.70294 0.00000 423.94874 270.09729 DYNA EXTERN> -1858.65346 -3723.41332 0.00000 -2532.69035 0.00000 DYNA PRESS> 0.00000 -1041.71277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1474400 2948.80000 -3816.07246 2031.12172 -5847.19418 297.68660 DYNA PROP> 21.40086 -3794.08267 2088.65876 21.98979 1562.56916 DYNA INTERN> 648.81397 924.70294 0.00000 423.94874 270.09729 DYNA EXTERN> -1858.65346 -3723.41332 0.00000 -2532.69035 0.00000 DYNA PRESS> 0.00000 -1041.71277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474400 UPDECI: Nonbond update at step 1474420 UPDECI: Nonbond update at step 1474440 UPDECI: Nonbond update at step 1474460 UPDECI: Nonbond update at step 1474480 DYNA> 1474500 2949.00000 -3815.97295 2070.92516 -5886.89811 303.52030 DYNA PROP> 21.05492 -3797.03048 2126.97564 18.94248 2826.01982 DYNA INTERN> 634.24717 897.68752 0.00000 404.34153 314.76002 DYNA EXTERN> -1872.23301 -3742.34147 0.00000 -2523.35987 0.00000 DYNA PRESS> 0.00000 -1884.01321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474500 UPDECI: Nonbond update at step 1474520 UPDECI: Nonbond update at step 1474540 UPDECI: Nonbond update at step 1474560 UPDECI: Nonbond update at step 1474580 DYNA> 1474600 2949.20000 -3816.32864 2040.02050 -5856.34914 298.99083 DYNA PROP> 20.77611 -3796.60152 2095.84587 19.72711 2396.82521 DYNA INTERN> 653.45116 925.29205 0.00000 391.72735 276.51261 DYNA EXTERN> -1848.91208 -3725.92361 0.00000 -2528.49661 0.00000 DYNA PRESS> 0.00000 -1597.88347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1474600 2949.20000 -3816.32864 2040.02050 -5856.34914 298.99083 DYNA PROP> 20.77611 -3797.47434 2095.84587 18.85430 2396.82521 DYNA INTERN> 653.45116 925.29205 0.00000 391.72735 276.51261 DYNA EXTERN> -1848.91208 -3725.92361 0.00000 -2528.49661 0.00000 DYNA PRESS> 0.00000 -1597.88347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474600 UPDECI: Nonbond update at step 1474620 UPDECI: Nonbond update at step 1474640 UPDECI: Nonbond update at step 1474660 UPDECI: Nonbond update at step 1474680 DYNA> 1474700 2949.40000 -3814.84444 2028.37656 -5843.22100 297.28426 DYNA PROP> 21.16275 -3796.79017 2085.45127 18.05427 2706.77526 DYNA INTERN> 656.75750 922.35573 0.00000 404.92721 305.68837 DYNA EXTERN> -1878.85802 -3732.71238 0.00000 -2521.37941 0.00000 DYNA PRESS> 0.00000 -1804.51684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474700 UPDECI: Nonbond update at step 1474720 UPDECI: Nonbond update at step 1474740 UPDECI: Nonbond update at step 1474760 UPDECI: Nonbond update at step 1474780 DYNA> 1474800 2949.60000 -3813.56059 1982.35941 -5795.92000 290.53987 DYNA PROP> 21.35183 -3796.12393 2040.58622 17.43666 2314.26117 DYNA INTERN> 688.16140 957.05235 0.00000 399.09444 296.92576 DYNA EXTERN> -1916.78440 -3704.78450 0.00000 -2515.58505 0.00000 DYNA PRESS> 0.00000 -1542.84078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1474800 2949.60000 -3813.56059 1982.35941 -5795.92000 290.53987 DYNA PROP> 21.35183 -3794.85892 2040.58622 18.70166 2314.26117 DYNA INTERN> 688.16140 957.05235 0.00000 399.09444 296.92576 DYNA EXTERN> -1916.78440 -3704.78450 0.00000 -2515.58505 0.00000 DYNA PRESS> 0.00000 -1542.84078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474800 UPDECI: Nonbond update at step 1474820 UPDECI: Nonbond update at step 1474840 UPDECI: Nonbond update at step 1474860 UPDECI: Nonbond update at step 1474880 DYNA> 1474900 2949.80000 -3812.83475 2025.16435 -5837.99911 296.81347 DYNA PROP> 21.14546 -3795.93364 2083.12656 16.90111 1798.42587 DYNA INTERN> 671.75258 905.77603 0.00000 391.31595 304.08443 DYNA EXTERN> -1878.10884 -3719.86962 0.00000 -2512.94963 0.00000 DYNA PRESS> 0.00000 -1198.95058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1474900 UPDECI: Nonbond update at step 1474920 UPDECI: Nonbond update at step 1474940 UPDECI: Nonbond update at step 1474960 UPDECI: Nonbond update at step 1474980 DYNA> 1475000 2950.00000 -3812.96754 1997.37946 -5810.34700 292.74124 DYNA PROP> 21.25876 -3794.93714 2054.92783 18.03041 2378.85344 DYNA INTERN> 664.63568 906.41765 0.00000 399.14459 319.24703 DYNA EXTERN> -1863.74479 -3724.40648 0.00000 -2511.64068 0.00000 DYNA PRESS> 0.00000 -1585.90230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2950.00000 -3815.48190 2030.94277 -5846.42467 297.66037 AVER PROP> 21.04316 -3796.58552 2087.64227 18.89638 2096.47692 AVER INTERN> 658.59486 931.77936 0.00000 400.83178 296.90345 AVER EXTERN> -1885.87169 -3729.18700 0.00000 -2519.47544 0.00000 AVER PRESS> 0.00000 -1397.65128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2950.00000 1.36810 24.26262 24.89208 3.55599 FLUC PROP> 0.22593 0.83909 23.62045 1.18257 740.21729 FLUC INTERN> 17.26257 20.62404 0.00000 11.91381 11.52252 FLUC EXTERN> 22.04784 18.29499 0.00000 10.89423 0.00000 FLUC PRESS> 0.00000 493.47819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.46830339E-03 1.46830339E-03 E AT STEP 0 : -3797.3204 -3797.3204 CORR. COEFFICIENT : 0.50514716 0.50514716 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1475000 2950.00000 -3812.96754 1997.37946 -5810.34700 292.74124 DYNA PROP> 21.25876 -3797.31018 2054.92783 15.65736 2378.85344 DYNA INTERN> 664.63568 906.41765 0.00000 399.14459 319.24703 DYNA EXTERN> -1863.74479 -3724.40648 0.00000 -2511.64068 0.00000 DYNA PRESS> 0.00000 -1585.90230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475000 UPDECI: Nonbond update at step 1475020 UPDECI: Nonbond update at step 1475040 UPDECI: Nonbond update at step 1475060 UPDECI: Nonbond update at step 1475080 DYNA> 1475100 2950.20000 -3811.37551 1998.85949 -5810.23500 292.95816 DYNA PROP> 21.25856 -3795.46703 2058.08929 15.90848 2442.60448 DYNA INTERN> 665.84200 939.90561 0.00000 387.25718 313.14615 DYNA EXTERN> -1917.49317 -3680.12783 0.00000 -2518.76494 0.00000 DYNA PRESS> 0.00000 -1628.40299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475100 UPDECI: Nonbond update at step 1475120 UPDECI: Nonbond update at step 1475140 UPDECI: Nonbond update at step 1475160 UPDECI: Nonbond update at step 1475180 DYNA> 1475200 2950.40000 -3814.96927 2027.09649 -5842.06576 297.09665 DYNA PROP> 20.95987 -3795.53920 2083.56450 19.43008 2730.99488 DYNA INTERN> 682.47146 924.23413 0.00000 371.24227 296.57016 DYNA EXTERN> -1880.51950 -3723.87421 0.00000 -2512.19007 0.00000 DYNA PRESS> 0.00000 -1820.66325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1475200 2950.40000 -3814.96927 2027.09649 -5842.06576 297.09665 DYNA PROP> 20.95987 -3794.17238 2083.56450 20.79689 2730.99488 DYNA INTERN> 682.47146 924.23413 0.00000 371.24227 296.57016 DYNA EXTERN> -1880.51950 -3723.87421 0.00000 -2512.19007 0.00000 DYNA PRESS> 0.00000 -1820.66325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475200 UPDECI: Nonbond update at step 1475220 UPDECI: Nonbond update at step 1475240 UPDECI: Nonbond update at step 1475260 UPDECI: Nonbond update at step 1475280 DYNA> 1475300 2950.60000 -3816.23213 2043.85508 -5860.08720 299.55284 DYNA PROP> 20.97642 -3796.45694 2100.17051 19.77518 1114.45133 DYNA INTERN> 660.11762 925.34195 0.00000 404.84936 294.52865 DYNA EXTERN> -1896.49406 -3729.35534 0.00000 -2519.07538 0.00000 DYNA PRESS> 0.00000 -742.96755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475300 UPDECI: Nonbond update at step 1475320 UPDECI: Nonbond update at step 1475340 UPDECI: Nonbond update at step 1475360 UPDECI: Nonbond update at step 1475380 DYNA> 1475400 2950.80000 -3814.35196 2027.52079 -5841.87275 297.15884 DYNA PROP> 21.02609 -3795.77377 2084.64028 18.57819 2733.03993 DYNA INTERN> 661.35214 922.55709 0.00000 420.35597 284.44607 DYNA EXTERN> -1870.19368 -3743.28453 0.00000 -2517.10581 0.00000 DYNA PRESS> 0.00000 -1822.02662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1475400 2950.80000 -3814.35196 2027.52079 -5841.87275 297.15884 DYNA PROP> 21.02609 -3791.56961 2084.64028 22.78235 2733.03993 DYNA INTERN> 661.35214 922.55709 0.00000 420.35597 284.44607 DYNA EXTERN> -1870.19368 -3743.28453 0.00000 -2517.10581 0.00000 DYNA PRESS> 0.00000 -1822.02662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475400 UPDECI: Nonbond update at step 1475420 UPDECI: Nonbond update at step 1475440 UPDECI: Nonbond update at step 1475460 UPDECI: Nonbond update at step 1475480 DYNA> 1475500 2951.00000 -3812.18467 1974.65845 -5786.84312 289.41119 DYNA PROP> 21.45229 -3795.36510 2033.27624 16.81957 2579.19636 DYNA INTERN> 689.10571 931.32835 0.00000 386.59780 302.11596 DYNA EXTERN> -1858.64520 -3725.52937 0.00000 -2511.81636 0.00000 DYNA PRESS> 0.00000 -1719.46424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475500 UPDECI: Nonbond update at step 1475520 UPDECI: Nonbond update at step 1475540 UPDECI: Nonbond update at step 1475560 UPDECI: Nonbond update at step 1475580 DYNA> 1475600 2951.20000 -3814.01679 2042.30472 -5856.32151 299.32561 DYNA PROP> 21.06170 -3795.41279 2099.51965 18.60400 1835.81519 DYNA INTERN> 674.03509 928.46425 0.00000 353.93989 298.61376 DYNA EXTERN> -1871.56961 -3718.36493 0.00000 -2521.43996 0.00000 DYNA PRESS> 0.00000 -1223.87679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1475600 2951.20000 -3814.01679 2042.30472 -5856.32151 299.32561 DYNA PROP> 21.06170 -3792.69444 2099.51965 21.32235 1835.81519 DYNA INTERN> 674.03509 928.46425 0.00000 353.93989 298.61376 DYNA EXTERN> -1871.56961 -3718.36493 0.00000 -2521.43996 0.00000 DYNA PRESS> 0.00000 -1223.87679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475600 UPDECI: Nonbond update at step 1475620 UPDECI: Nonbond update at step 1475640 UPDECI: Nonbond update at step 1475660 UPDECI: Nonbond update at step 1475680 DYNA> 1475700 2951.40000 -3814.09940 1990.96691 -5805.06631 291.80141 DYNA PROP> 21.16384 -3795.73298 2048.66200 18.36641 3665.99444 DYNA INTERN> 674.91218 933.82565 0.00000 400.55626 309.55952 DYNA EXTERN> -1851.60043 -3738.75444 0.00000 -2533.56505 0.00000 DYNA PRESS> 0.00000 -2443.99629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475700 UPDECI: Nonbond update at step 1475720 UPDECI: Nonbond update at step 1475740 UPDECI: Nonbond update at step 1475760 UPDECI: Nonbond update at step 1475780 DYNA> 1475800 2951.60000 -3815.69671 2038.82497 -5854.52168 298.81561 DYNA PROP> 20.81814 -3795.94042 2095.11474 19.75629 3373.41413 DYNA INTERN> 651.42024 951.06337 0.00000 372.25188 313.46292 DYNA EXTERN> -1877.69306 -3729.89980 0.00000 -2535.12724 0.00000 DYNA PRESS> 0.00000 -2248.94275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1475800 2951.60000 -3815.69671 2038.82497 -5854.52168 298.81561 DYNA PROP> 20.81814 -3794.95322 2095.11474 20.74350 3373.41413 DYNA INTERN> 651.42024 951.06337 0.00000 372.25188 313.46292 DYNA EXTERN> -1877.69306 -3729.89980 0.00000 -2535.12724 0.00000 DYNA PRESS> 0.00000 -2248.94275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475800 UPDECI: Nonbond update at step 1475820 UPDECI: Nonbond update at step 1475840 UPDECI: Nonbond update at step 1475860 UPDECI: Nonbond update at step 1475880 DYNA> 1475900 2951.80000 -3814.98837 2044.72001 -5859.70838 299.67960 DYNA PROP> 21.11737 -3795.83692 2102.45802 19.15144 2255.85071 DYNA INTERN> 656.22931 926.81436 0.00000 391.11998 310.99716 DYNA EXTERN> -1908.15373 -3698.34037 0.00000 -2538.37508 0.00000 DYNA PRESS> 0.00000 -1503.90047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1475900 UPDECI: Nonbond update at step 1475920 UPDECI: Nonbond update at step 1475940 UPDECI: Nonbond update at step 1475960 UPDECI: Nonbond update at step 1475980 DYNA> 1476000 2952.00000 -3814.33591 2031.32878 -5845.66470 297.71695 DYNA PROP> 20.94501 -3794.10771 2088.46669 20.22820 1717.73431 DYNA INTERN> 643.29883 934.86612 0.00000 403.45810 308.59546 DYNA EXTERN> -1882.33246 -3733.18513 0.00000 -2520.36562 0.00000 DYNA PRESS> 0.00000 -1145.15621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2952.00000 -3814.51328 2029.03987 -5843.55315 297.38148 AVER PROP> 20.99168 -3795.53242 2085.97728 18.98086 2099.42537 AVER INTERN> 655.56414 931.49740 0.00000 392.85706 300.96906 AVER EXTERN> -1882.50550 -3718.72254 0.00000 -2523.21278 0.00000 AVER PRESS> 0.00000 -1399.61691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2952.00000 1.16245 24.59961 25.31982 3.60538 FLUC PROP> 0.22377 0.54209 23.99852 1.12963 741.49919 FLUC INTERN> 18.28046 20.45363 0.00000 15.08998 11.88412 FLUC EXTERN> 17.08373 17.45565 0.00000 8.05070 0.00000 FLUC PRESS> 0.00000 494.33279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.99528180E-06 5.99528180E-06 E AT STEP 0 : -3795.5354 -3795.5354 CORR. COEFFICIENT : 3.19260997E-03 3.19260997E-03 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1476000 2952.00000 -3814.33591 2031.32878 -5845.66470 297.71695 DYNA PROP> 20.94501 -3795.41319 2088.46669 18.92273 1717.73431 DYNA INTERN> 643.29883 934.86612 0.00000 403.45810 308.59546 DYNA EXTERN> -1882.33246 -3733.18513 0.00000 -2520.36562 0.00000 DYNA PRESS> 0.00000 -1145.15621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476000 UPDECI: Nonbond update at step 1476020 UPDECI: Nonbond update at step 1476040 UPDECI: Nonbond update at step 1476060 UPDECI: Nonbond update at step 1476080 DYNA> 1476100 2952.20000 -3812.05654 2001.50397 -5813.56052 293.34574 DYNA PROP> 21.47112 -3794.43390 2060.90205 17.62264 1958.39646 DYNA INTERN> 705.03416 897.00110 0.00000 393.09335 311.07056 DYNA EXTERN> -1852.25557 -3744.51100 0.00000 -2522.99312 0.00000 DYNA PRESS> 0.00000 -1305.59764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476100 UPDECI: Nonbond update at step 1476120 UPDECI: Nonbond update at step 1476140 UPDECI: Nonbond update at step 1476160 UPDECI: Nonbond update at step 1476180 DYNA> 1476200 2952.40000 -3813.02979 1977.04606 -5790.07585 289.76113 DYNA PROP> 21.13562 -3793.74169 2035.56202 19.28810 1366.96002 DYNA INTERN> 653.08073 935.40345 0.00000 408.01701 315.94295 DYNA EXTERN> -1852.73675 -3719.57032 0.00000 -2530.21292 0.00000 DYNA PRESS> 0.00000 -911.30668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1476200 2952.40000 -3813.02979 1977.04606 -5790.07585 289.76113 DYNA PROP> 21.13562 -3784.72557 2035.56202 28.30422 1366.96002 DYNA INTERN> 653.08073 935.40345 0.00000 408.01701 315.94295 DYNA EXTERN> -1852.73675 -3719.57032 0.00000 -2530.21292 0.00000 DYNA PRESS> 0.00000 -911.30668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476200 UPDECI: Nonbond update at step 1476220 UPDECI: Nonbond update at step 1476240 UPDECI: Nonbond update at step 1476260 UPDECI: Nonbond update at step 1476280 DYNA> 1476300 2952.60000 -3813.47605 2051.23056 -5864.70661 300.63381 DYNA PROP> 21.11870 -3794.82435 2109.25080 18.65170 2097.42518 DYNA INTERN> 654.35466 912.02051 0.00000 404.31437 283.16115 DYNA EXTERN> -1868.40516 -3707.60356 0.00000 -2542.54858 0.00000 DYNA PRESS> 0.00000 -1398.28345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476300 UPDECI: Nonbond update at step 1476320 UPDECI: Nonbond update at step 1476340 UPDECI: Nonbond update at step 1476360 UPDECI: Nonbond update at step 1476380 DYNA> 1476400 2952.80000 -3814.80184 2039.88823 -5854.69007 298.97144 DYNA PROP> 20.95555 -3794.43083 2096.97922 20.37101 2691.40949 DYNA INTERN> 647.32425 917.48472 0.00000 398.90999 293.52391 DYNA EXTERN> -1896.48941 -3671.00459 0.00000 -2544.43895 0.00000 DYNA PRESS> 0.00000 -1794.27299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1476400 2952.80000 -3814.80184 2039.88823 -5854.69007 298.97144 DYNA PROP> 20.95555 -3801.30829 2096.97922 13.49355 2691.40949 DYNA INTERN> 647.32425 917.48472 0.00000 398.90999 293.52391 DYNA EXTERN> -1896.48941 -3671.00459 0.00000 -2544.43895 0.00000 DYNA PRESS> 0.00000 -1794.27299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476400 UPDECI: Nonbond update at step 1476420 UPDECI: Nonbond update at step 1476440 UPDECI: Nonbond update at step 1476460 UPDECI: Nonbond update at step 1476480 DYNA> 1476500 2953.00000 -3811.12538 2019.73418 -5830.85956 296.01761 DYNA PROP> 21.66157 -3794.51812 2079.96906 16.60726 1943.11681 DYNA INTERN> 687.52224 929.53242 0.00000 391.23834 291.22518 DYNA EXTERN> -1856.53992 -3742.36501 0.00000 -2531.47282 0.00000 DYNA PRESS> 0.00000 -1295.41121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476500 UPDECI: Nonbond update at step 1476520 UPDECI: Nonbond update at step 1476540 UPDECI: Nonbond update at step 1476560 UPDECI: Nonbond update at step 1476580 DYNA> 1476600 2953.20000 -3812.63544 2030.09275 -5842.72819 297.53579 DYNA PROP> 21.17309 -3793.87827 2088.51636 18.75717 2261.14150 DYNA INTERN> 654.57463 951.70967 0.00000 355.86093 302.39443 DYNA EXTERN> -1882.63177 -3709.82574 0.00000 -2514.81034 0.00000 DYNA PRESS> 0.00000 -1507.42766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1476600 2953.20000 -3812.63544 2030.09275 -5842.72819 297.53579 DYNA PROP> 21.17309 -3793.14780 2088.51636 19.48764 2261.14150 DYNA INTERN> 654.57463 951.70967 0.00000 355.86093 302.39443 DYNA EXTERN> -1882.63177 -3709.82574 0.00000 -2514.81034 0.00000 DYNA PRESS> 0.00000 -1507.42766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476600 UPDECI: Nonbond update at step 1476620 UPDECI: Nonbond update at step 1476640 UPDECI: Nonbond update at step 1476660 UPDECI: Nonbond update at step 1476680 DYNA> 1476700 2953.40000 -3811.01033 2042.02913 -5853.03946 299.28522 DYNA PROP> 21.50904 -3793.09093 2101.91062 17.91940 1839.36411 DYNA INTERN> 690.62169 915.56001 0.00000 351.81286 292.38819 DYNA EXTERN> -1885.50503 -3715.13439 0.00000 -2502.78279 0.00000 DYNA PRESS> 0.00000 -1226.24274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476700 UPDECI: Nonbond update at step 1476720 UPDECI: Nonbond update at step 1476740 UPDECI: Nonbond update at step 1476760 UPDECI: Nonbond update at step 1476780 DYNA> 1476800 2953.60000 -3811.96420 2040.18249 -5852.14669 299.01457 DYNA PROP> 21.44503 -3792.90548 2099.03727 19.05871 1251.49991 DYNA INTERN> 666.41294 915.63067 0.00000 374.30702 298.30100 DYNA EXTERN> -1872.24299 -3737.66747 0.00000 -2496.88787 0.00000 DYNA PRESS> 0.00000 -834.33327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1476800 2953.60000 -3811.96420 2040.18249 -5852.14669 299.01457 DYNA PROP> 21.44503 -3783.90360 2099.03727 28.06060 1251.49991 DYNA INTERN> 666.41294 915.63067 0.00000 374.30702 298.30100 DYNA EXTERN> -1872.24299 -3737.66747 0.00000 -2496.88787 0.00000 DYNA PRESS> 0.00000 -834.33327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476800 UPDECI: Nonbond update at step 1476820 UPDECI: Nonbond update at step 1476840 UPDECI: Nonbond update at step 1476860 UPDECI: Nonbond update at step 1476880 DYNA> 1476900 2953.80000 -3812.76476 2015.34839 -5828.11315 295.37482 DYNA PROP> 21.15124 -3792.91657 2072.81076 19.84820 343.71442 DYNA INTERN> 649.84010 918.78260 0.00000 378.78923 325.93095 DYNA EXTERN> -1842.88925 -3750.94446 0.00000 -2507.62231 0.00000 DYNA PRESS> 0.00000 -229.14295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1476900 UPDECI: Nonbond update at step 1476920 UPDECI: Nonbond update at step 1476940 UPDECI: Nonbond update at step 1476960 UPDECI: Nonbond update at step 1476980 DYNA> 1477000 2954.00000 -3811.82944 2013.09377 -5824.92321 295.04438 DYNA PROP> 21.14252 -3793.07516 2071.98150 18.75429 2730.81202 DYNA INTERN> 649.03773 952.10847 0.00000 395.26283 306.91014 DYNA EXTERN> -1881.64001 -3716.47004 0.00000 -2530.13233 0.00000 DYNA PRESS> 0.00000 -1820.54134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2954.00000 -3813.12910 2031.63780 -5844.76690 297.76224 AVER PROP> 21.15813 -3793.76753 2089.72571 19.36157 2070.32184 AVER INTERN> 660.49261 930.72523 0.00000 386.95716 298.50806 AVER EXTERN> -1881.37356 -3716.45366 0.00000 -2523.62273 0.00000 AVER PRESS> 0.00000 -1380.21456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2954.00000 1.25877 25.71867 26.32176 3.76940 FLUC PROP> 0.22191 0.64856 25.09290 1.21095 650.50678 FLUC INTERN> 16.46520 21.38331 0.00000 15.67045 11.71462 FLUC EXTERN> 21.47761 19.89911 0.00000 14.20809 0.00000 FLUC PRESS> 0.00000 433.67119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73718465E-03 1.73718465E-03 E AT STEP 0 : -3794.6370 -3794.6370 CORR. COEFFICIENT : 0.77322904 0.77322904 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1477000 2954.00000 -3811.82944 2013.09377 -5824.92321 295.04438 DYNA PROP> 21.14252 -3791.27107 2071.98150 20.55838 2730.81202 DYNA INTERN> 649.03773 952.10847 0.00000 395.26283 306.91014 DYNA EXTERN> -1881.64001 -3716.47004 0.00000 -2530.13233 0.00000 DYNA PRESS> 0.00000 -1820.54134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477000 UPDECI: Nonbond update at step 1477020 UPDECI: Nonbond update at step 1477040 UPDECI: Nonbond update at step 1477060 UPDECI: Nonbond update at step 1477080 DYNA> 1477100 2954.20000 -3812.42757 2007.97870 -5820.40627 294.29470 DYNA PROP> 21.10022 -3793.00961 2065.49279 19.41796 2542.85358 DYNA INTERN> 657.09004 943.64080 0.00000 402.75827 314.12591 DYNA EXTERN> -1913.53548 -3708.22845 0.00000 -2516.25736 0.00000 DYNA PRESS> 0.00000 -1695.23572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477100 UPDECI: Nonbond update at step 1477120 UPDECI: Nonbond update at step 1477140 UPDECI: Nonbond update at step 1477160 UPDECI: Nonbond update at step 1477180 DYNA> 1477200 2954.40000 -3814.31181 2042.54903 -5856.86084 299.36142 DYNA PROP> 20.98327 -3793.29175 2098.36655 21.02006 780.17104 DYNA INTERN> 642.90927 913.79424 0.00000 419.74051 295.13230 DYNA EXTERN> -1854.21676 -3763.23643 0.00000 -2510.98397 0.00000 DYNA PRESS> 0.00000 -520.11403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1477200 2954.40000 -3814.31181 2042.54903 -5856.86084 299.36142 DYNA PROP> 20.98327 -3798.55441 2098.36655 15.75739 780.17104 DYNA INTERN> 642.90927 913.79424 0.00000 419.74051 295.13230 DYNA EXTERN> -1854.21676 -3763.23643 0.00000 -2510.98397 0.00000 DYNA PRESS> 0.00000 -520.11403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477200 UPDECI: Nonbond update at step 1477220 UPDECI: Nonbond update at step 1477240 UPDECI: Nonbond update at step 1477260 UPDECI: Nonbond update at step 1477280 DYNA> 1477300 2954.60000 -3814.04716 2016.66175 -5830.70891 295.56731 DYNA PROP> 21.14996 -3794.55067 2074.08425 19.49649 3200.28369 DYNA INTERN> 685.83752 915.54765 0.00000 388.10804 304.56462 DYNA EXTERN> -1876.56380 -3718.48852 0.00000 -2529.71441 0.00000 DYNA PRESS> 0.00000 -2133.52246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477300 UPDECI: Nonbond update at step 1477320 UPDECI: Nonbond update at step 1477340 UPDECI: Nonbond update at step 1477360 UPDECI: Nonbond update at step 1477380 DYNA> 1477400 2954.80000 -3812.72849 2021.69500 -5834.42348 296.30499 DYNA PROP> 21.24862 -3794.45152 2079.75115 18.27696 1282.96001 DYNA INTERN> 674.16950 924.04853 0.00000 368.70082 300.90849 DYNA EXTERN> -1871.42211 -3709.29797 0.00000 -2521.53074 0.00000 DYNA PRESS> 0.00000 -855.30667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1477400 2954.80000 -3812.72849 2021.69500 -5834.42348 296.30499 DYNA PROP> 21.24862 -3792.56861 2079.75115 20.15988 1282.96001 DYNA INTERN> 674.16950 924.04853 0.00000 368.70082 300.90849 DYNA EXTERN> -1871.42211 -3709.29797 0.00000 -2521.53074 0.00000 DYNA PRESS> 0.00000 -855.30667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477400 UPDECI: Nonbond update at step 1477420 UPDECI: Nonbond update at step 1477440 UPDECI: Nonbond update at step 1477460 UPDECI: Nonbond update at step 1477480 DYNA> 1477500 2955.00000 -3813.86675 2033.85662 -5847.72338 298.08744 DYNA PROP> 20.92567 -3793.72548 2090.51453 20.14128 2443.70184 DYNA INTERN> 665.02484 958.77398 0.00000 350.60571 293.71812 DYNA EXTERN> -1843.58550 -3743.71994 0.00000 -2528.54059 0.00000 DYNA PRESS> 0.00000 -1629.13456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477500 UPDECI: Nonbond update at step 1477520 UPDECI: Nonbond update at step 1477540 UPDECI: Nonbond update at step 1477560 UPDECI: Nonbond update at step 1477580 DYNA> 1477600 2955.20000 -3812.74434 2043.63786 -5856.38220 299.52100 DYNA PROP> 20.98734 -3793.30726 2100.83908 19.43707 1440.76559 DYNA INTERN> 650.66450 906.09350 0.00000 386.75843 304.55919 DYNA EXTERN> -1842.05904 -3720.34734 0.00000 -2542.05143 0.00000 DYNA PRESS> 0.00000 -960.51039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1477600 2955.20000 -3812.74434 2043.63786 -5856.38220 299.52100 DYNA PROP> 20.98734 -3792.05009 2100.83908 20.69425 1440.76559 DYNA INTERN> 650.66450 906.09350 0.00000 386.75843 304.55919 DYNA EXTERN> -1842.05904 -3720.34734 0.00000 -2542.05143 0.00000 DYNA PRESS> 0.00000 -960.51039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477600 UPDECI: Nonbond update at step 1477620 UPDECI: Nonbond update at step 1477640 UPDECI: Nonbond update at step 1477660 UPDECI: Nonbond update at step 1477680 DYNA> 1477700 2955.40000 -3813.02923 2005.00148 -5818.03071 293.85835 DYNA PROP> 21.11402 -3793.95504 2062.30237 19.07419 1966.52465 DYNA INTERN> 667.36506 949.19214 0.00000 387.59112 299.53873 DYNA EXTERN> -1852.43699 -3724.21030 0.00000 -2545.07048 0.00000 DYNA PRESS> 0.00000 -1311.01643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477700 UPDECI: Nonbond update at step 1477720 UPDECI: Nonbond update at step 1477740 UPDECI: Nonbond update at step 1477760 UPDECI: Nonbond update at step 1477780 DYNA> 1477800 2955.60000 -3812.01870 2023.52653 -5835.54523 296.57343 DYNA PROP> 21.42673 -3794.63590 2082.10882 17.38280 2794.51259 DYNA INTERN> 677.04019 931.89870 0.00000 386.17940 317.46606 DYNA EXTERN> -1899.09715 -3702.00601 0.00000 -2547.02643 0.00000 DYNA PRESS> 0.00000 -1863.00839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1477800 2955.60000 -3812.01870 2023.52653 -5835.54523 296.57343 DYNA PROP> 21.42673 -3791.15566 2082.10882 20.86304 2794.51259 DYNA INTERN> 677.04019 931.89870 0.00000 386.17940 317.46606 DYNA EXTERN> -1899.09715 -3702.00601 0.00000 -2547.02643 0.00000 DYNA PRESS> 0.00000 -1863.00839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477800 UPDECI: Nonbond update at step 1477820 UPDECI: Nonbond update at step 1477840 UPDECI: Nonbond update at step 1477860 UPDECI: Nonbond update at step 1477880 DYNA> 1477900 2955.80000 -3813.22516 2075.88800 -5889.11316 304.24767 DYNA PROP> 21.01296 -3793.61374 2132.54709 19.61142 2597.12096 DYNA INTERN> 658.09231 915.61263 0.00000 390.08802 279.41906 DYNA EXTERN> -1869.99278 -3721.93376 0.00000 -2540.39862 0.00000 DYNA PRESS> 0.00000 -1731.41397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1477900 UPDECI: Nonbond update at step 1477920 UPDECI: Nonbond update at step 1477940 UPDECI: Nonbond update at step 1477960 UPDECI: Nonbond update at step 1477980 DYNA> 1478000 2956.00000 -3814.04668 2077.02889 -5891.07556 304.41488 DYNA PROP> 20.51423 -3792.68423 2132.20008 21.36245 2141.39768 DYNA INTERN> 623.30020 942.39969 0.00000 383.82429 293.91796 DYNA EXTERN> -1885.02577 -3714.65206 0.00000 -2534.83987 0.00000 DYNA PRESS> 0.00000 -1427.59845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2956.00000 -3812.92071 2031.83707 -5844.75778 297.79144 AVER PROP> 21.04779 -3793.77069 2089.28338 19.15002 2176.59412 AVER INTERN> 656.99111 934.89453 0.00000 384.04632 301.91996 AVER EXTERN> -1873.34392 -3717.62516 0.00000 -2531.64061 0.00000 AVER PRESS> 0.00000 -1451.06275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2956.00000 1.19154 24.20978 24.94939 3.54825 FLUC PROP> 0.22358 0.54428 23.53554 1.19561 727.76254 FLUC INTERN> 16.08693 22.60306 0.00000 13.51106 10.35739 FLUC EXTERN> 19.72665 18.27899 0.00000 12.21403 0.00000 FLUC PRESS> 0.00000 485.17503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.38638858E-04 -5.38638858E-04 E AT STEP 0 : -3793.5011 -3793.5011 CORR. COEFFICIENT : -0.28568441 -0.28568441 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1478000 2956.00000 -3814.04668 2077.02889 -5891.07556 304.41488 DYNA PROP> 20.51423 -3796.92273 2132.20008 17.12395 2141.39768 DYNA INTERN> 623.30020 942.39969 0.00000 383.82429 293.91796 DYNA EXTERN> -1885.02577 -3714.65206 0.00000 -2534.83987 0.00000 DYNA PRESS> 0.00000 -1427.59845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478000 UPDECI: Nonbond update at step 1478020 UPDECI: Nonbond update at step 1478040 UPDECI: Nonbond update at step 1478060 UPDECI: Nonbond update at step 1478080 DYNA> 1478100 2956.20000 -3812.25849 2079.86032 -5892.11881 304.82986 DYNA PROP> 20.78430 -3791.77532 2135.74273 20.48317 2270.28540 DYNA INTERN> 654.81715 941.09059 0.00000 385.44004 302.06169 DYNA EXTERN> -1913.17456 -3758.18017 0.00000 -2504.17357 0.00000 DYNA PRESS> 0.00000 -1513.52360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478100 UPDECI: Nonbond update at step 1478120 UPDECI: Nonbond update at step 1478140 UPDECI: Nonbond update at step 1478160 UPDECI: Nonbond update at step 1478180 DYNA> 1478200 2956.40000 -3811.22935 2081.85809 -5893.08743 305.12266 DYNA PROP> 20.68231 -3790.80798 2137.96121 20.42137 77.41494 DYNA INTERN> 627.53732 939.77870 0.00000 395.15760 286.54744 DYNA EXTERN> -1915.08414 -3746.97408 0.00000 -2480.05028 0.00000 DYNA PRESS> 0.00000 -51.60996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1478200 2956.40000 -3811.22935 2081.85809 -5893.08743 305.12266 DYNA PROP> 20.68231 -3792.20160 2137.96121 19.02775 77.41494 DYNA INTERN> 627.53732 939.77870 0.00000 395.15760 286.54744 DYNA EXTERN> -1915.08414 -3746.97408 0.00000 -2480.05028 0.00000 DYNA PRESS> 0.00000 -51.60996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478200 UPDECI: Nonbond update at step 1478220 UPDECI: Nonbond update at step 1478240 UPDECI: Nonbond update at step 1478260 UPDECI: Nonbond update at step 1478280 DYNA> 1478300 2956.60000 -3809.45930 2052.43160 -5861.89090 300.80983 DYNA PROP> 21.26549 -3791.76627 2111.09029 17.69303 1962.80554 DYNA INTERN> 655.32823 977.50856 0.00000 369.94120 299.21040 DYNA EXTERN> -1891.45971 -3772.09912 0.00000 -2500.32047 0.00000 DYNA PRESS> 0.00000 -1308.53703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478300 UPDECI: Nonbond update at step 1478320 UPDECI: Nonbond update at step 1478340 UPDECI: Nonbond update at step 1478360 UPDECI: Nonbond update at step 1478380 DYNA> 1478400 2956.80000 -3809.05823 2018.84955 -5827.90778 295.88796 DYNA PROP> 21.48530 -3792.20300 2078.17424 16.85523 1281.21089 DYNA INTERN> 674.12100 922.74298 0.00000 394.07245 301.97193 DYNA EXTERN> -1900.54493 -3717.79092 0.00000 -2502.48029 0.00000 DYNA PRESS> 0.00000 -854.14059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1478400 2956.80000 -3809.05823 2018.84955 -5827.90778 295.88796 DYNA PROP> 21.48530 -3792.19384 2078.17424 16.86439 1281.21089 DYNA INTERN> 674.12100 922.74298 0.00000 394.07245 301.97193 DYNA EXTERN> -1900.54493 -3717.79092 0.00000 -2502.48029 0.00000 DYNA PRESS> 0.00000 -854.14059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478400 UPDECI: Nonbond update at step 1478420 UPDECI: Nonbond update at step 1478440 UPDECI: Nonbond update at step 1478460 UPDECI: Nonbond update at step 1478480 DYNA> 1478500 2957.00000 -3812.38041 2034.01985 -5846.40025 298.11136 DYNA PROP> 20.99706 -3792.16962 2090.59073 20.21078 812.08710 DYNA INTERN> 638.43047 941.18196 0.00000 391.99065 297.89992 DYNA EXTERN> -1878.58296 -3737.14189 0.00000 -2500.17840 0.00000 DYNA PRESS> 0.00000 -541.39140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478500 UPDECI: Nonbond update at step 1478520 UPDECI: Nonbond update at step 1478540 UPDECI: Nonbond update at step 1478560 UPDECI: Nonbond update at step 1478580 DYNA> 1478600 2957.20000 -3812.98081 2054.71137 -5867.69218 301.14396 DYNA PROP> 20.88543 -3792.52797 2111.47230 20.45284 1377.88128 DYNA INTERN> 618.50697 944.08866 0.00000 386.86061 302.05422 DYNA EXTERN> -1897.34859 -3722.99942 0.00000 -2498.85462 0.00000 DYNA PRESS> 0.00000 -918.58752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1478600 2957.20000 -3812.98081 2054.71137 -5867.69218 301.14396 DYNA PROP> 20.88543 -3792.77258 2111.47230 20.20823 1377.88128 DYNA INTERN> 618.50697 944.08866 0.00000 386.86061 302.05422 DYNA EXTERN> -1897.34859 -3722.99942 0.00000 -2498.85462 0.00000 DYNA PRESS> 0.00000 -918.58752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478600 UPDECI: Nonbond update at step 1478620 UPDECI: Nonbond update at step 1478640 UPDECI: Nonbond update at step 1478660 UPDECI: Nonbond update at step 1478680 DYNA> 1478700 2957.40000 -3809.73115 2002.78544 -5812.51658 293.53356 DYNA PROP> 21.38261 -3792.01145 2061.91091 17.71969 2373.67281 DYNA INTERN> 698.29224 909.92862 0.00000 381.02612 306.76819 DYNA EXTERN> -1888.77391 -3704.90009 0.00000 -2514.85776 0.00000 DYNA PRESS> 0.00000 -1582.44854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478700 UPDECI: Nonbond update at step 1478720 UPDECI: Nonbond update at step 1478740 UPDECI: Nonbond update at step 1478760 UPDECI: Nonbond update at step 1478780 DYNA> 1478800 2957.60000 -3808.78517 1995.22790 -5804.01308 292.42591 DYNA PROP> 21.57625 -3791.73334 2054.97519 17.05183 1214.45163 DYNA INTERN> 646.71652 964.25959 0.00000 386.90196 319.82239 DYNA EXTERN> -1897.23384 -3719.74423 0.00000 -2504.73547 0.00000 DYNA PRESS> 0.00000 -809.63442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1478800 2957.60000 -3808.78517 1995.22790 -5804.01308 292.42591 DYNA PROP> 21.57625 -3784.80119 2054.97519 23.98398 1214.45163 DYNA INTERN> 646.71652 964.25959 0.00000 386.90196 319.82239 DYNA EXTERN> -1897.23384 -3719.74423 0.00000 -2504.73547 0.00000 DYNA PRESS> 0.00000 -809.63442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478800 UPDECI: Nonbond update at step 1478820 UPDECI: Nonbond update at step 1478840 UPDECI: Nonbond update at step 1478860 UPDECI: Nonbond update at step 1478880 DYNA> 1478900 2957.80000 -3813.27484 2066.25483 -5879.52967 302.83580 DYNA PROP> 20.62693 -3791.88197 2122.02338 21.39287 1094.27950 DYNA INTERN> 632.03205 901.59875 0.00000 389.40023 291.17444 DYNA EXTERN> -1873.13868 -3704.81937 0.00000 -2515.77708 0.00000 DYNA PRESS> 0.00000 -729.51967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1478900 UPDECI: Nonbond update at step 1478920 UPDECI: Nonbond update at step 1478940 UPDECI: Nonbond update at step 1478960 UPDECI: Nonbond update at step 1478980 DYNA> 1479000 2958.00000 -3813.33581 2038.58735 -5851.92316 298.78078 DYNA PROP> 20.79928 -3792.22273 2094.10192 21.11308 1455.40334 DYNA INTERN> 637.31801 905.51441 0.00000 414.17420 313.93337 DYNA EXTERN> -1913.17024 -3686.48521 0.00000 -2523.20770 0.00000 DYNA PRESS> 0.00000 -970.26889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2958.00000 -3810.98712 2038.19365 -5849.18077 298.72308 AVER PROP> 21.09618 -3791.82324 2095.68430 19.16389 1968.16762 AVER INTERN> 655.81005 936.52292 0.00000 388.79163 304.43369 AVER EXTERN> -1900.82026 -3727.24242 0.00000 -2506.67638 0.00000 AVER PRESS> 0.00000 -1312.11175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2958.00000 1.17517 25.68545 26.22852 3.76453 FLUC PROP> 0.22193 0.51819 25.02164 1.14927 710.23606 FLUC INTERN> 18.08158 20.58019 0.00000 12.36818 13.05138 FLUC EXTERN> 18.80371 22.35290 0.00000 10.98309 0.00000 FLUC PRESS> 0.00000 473.49071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.43681885E-04 -3.43681885E-04 E AT STEP 0 : -3791.6512 -3791.6512 CORR. COEFFICIENT : -0.19145871 -0.19145871 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1479000 2958.00000 -3813.33581 2038.58735 -5851.92316 298.78078 DYNA PROP> 20.79928 -3794.03478 2094.10192 19.30103 1455.40334 DYNA INTERN> 637.31801 905.51441 0.00000 414.17420 313.93337 DYNA EXTERN> -1913.17024 -3686.48521 0.00000 -2523.20770 0.00000 DYNA PRESS> 0.00000 -970.26889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479000 UPDECI: Nonbond update at step 1479020 UPDECI: Nonbond update at step 1479040 UPDECI: Nonbond update at step 1479060 UPDECI: Nonbond update at step 1479080 DYNA> 1479100 2958.20000 -3812.31029 2029.14147 -5841.45176 297.39637 DYNA PROP> 21.11059 -3793.31429 2085.95497 18.99600 2360.08534 DYNA INTERN> 670.97163 915.61807 0.00000 427.74265 312.31514 DYNA EXTERN> -1939.22244 -3693.04759 0.00000 -2535.82921 0.00000 DYNA PRESS> 0.00000 -1573.39022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479100 UPDECI: Nonbond update at step 1479120 UPDECI: Nonbond update at step 1479140 UPDECI: Nonbond update at step 1479160 UPDECI: Nonbond update at step 1479180 DYNA> 1479200 2958.40000 -3810.78208 2028.43602 -5839.21810 297.29298 DYNA PROP> 21.04822 -3791.87683 2086.18705 18.90526 2194.01563 DYNA INTERN> 646.75312 946.03573 0.00000 410.46784 317.71791 DYNA EXTERN> -1887.05785 -3761.22405 0.00000 -2511.91079 0.00000 DYNA PRESS> 0.00000 -1462.67709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1479200 2958.40000 -3810.78208 2028.43602 -5839.21810 297.29298 DYNA PROP> 21.04822 -3793.31922 2086.18705 17.46286 2194.01563 DYNA INTERN> 646.75312 946.03573 0.00000 410.46784 317.71791 DYNA EXTERN> -1887.05785 -3761.22405 0.00000 -2511.91079 0.00000 DYNA PRESS> 0.00000 -1462.67709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479200 UPDECI: Nonbond update at step 1479220 UPDECI: Nonbond update at step 1479240 UPDECI: Nonbond update at step 1479260 UPDECI: Nonbond update at step 1479280 DYNA> 1479300 2958.60000 -3810.72078 2033.80863 -5844.52940 298.08040 DYNA PROP> 20.90499 -3790.73162 2090.26579 19.98915 1857.59902 DYNA INTERN> 656.99085 959.99394 0.00000 389.95531 285.90842 DYNA EXTERN> -1900.47290 -3735.50732 0.00000 -2501.39770 0.00000 DYNA PRESS> 0.00000 -1238.39935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479300 UPDECI: Nonbond update at step 1479320 UPDECI: Nonbond update at step 1479340 UPDECI: Nonbond update at step 1479360 UPDECI: Nonbond update at step 1479380 DYNA> 1479400 2958.80000 -3811.13032 2085.95738 -5897.08769 305.72346 DYNA PROP> 20.61924 -3790.83607 2141.47186 20.29424 2199.43650 DYNA INTERN> 620.85864 946.46509 0.00000 373.40603 294.81199 DYNA EXTERN> -1904.27418 -3723.35903 0.00000 -2504.99623 0.00000 DYNA PRESS> 0.00000 -1466.29100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1479400 2958.80000 -3811.13032 2085.95738 -5897.08769 305.72346 DYNA PROP> 20.61924 -3789.64014 2141.47186 21.49017 2199.43650 DYNA INTERN> 620.85864 946.46509 0.00000 373.40603 294.81199 DYNA EXTERN> -1904.27418 -3723.35903 0.00000 -2504.99623 0.00000 DYNA PRESS> 0.00000 -1466.29100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479400 UPDECI: Nonbond update at step 1479420 UPDECI: Nonbond update at step 1479440 UPDECI: Nonbond update at step 1479460 UPDECI: Nonbond update at step 1479480 DYNA> 1479500 2959.00000 -3809.25290 1992.39435 -5801.64725 292.01061 DYNA PROP> 20.95772 -3791.07922 2050.14500 18.17368 2774.33216 DYNA INTERN> 681.46212 961.71297 0.00000 381.68279 282.23138 DYNA EXTERN> -1854.05755 -3736.70160 0.00000 -2517.97735 0.00000 DYNA PRESS> 0.00000 -1849.55477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479500 UPDECI: Nonbond update at step 1479520 UPDECI: Nonbond update at step 1479540 UPDECI: Nonbond update at step 1479560 UPDECI: Nonbond update at step 1479580 DYNA> 1479600 2959.20000 -3809.92982 2017.52492 -5827.45474 295.69382 DYNA PROP> 20.99840 -3791.30441 2074.69465 18.62541 3433.16049 DYNA INTERN> 691.66113 909.10969 0.00000 396.11191 281.27724 DYNA EXTERN> -1894.82798 -3695.50500 0.00000 -2515.28172 0.00000 DYNA PRESS> 0.00000 -2288.77366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1479600 2959.20000 -3809.92982 2017.52492 -5827.45474 295.69382 DYNA PROP> 20.99840 -3791.83206 2074.69465 18.09777 3433.16049 DYNA INTERN> 691.66113 909.10969 0.00000 396.11191 281.27724 DYNA EXTERN> -1894.82798 -3695.50500 0.00000 -2515.28172 0.00000 DYNA PRESS> 0.00000 -2288.77366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479600 UPDECI: Nonbond update at step 1479620 UPDECI: Nonbond update at step 1479640 UPDECI: Nonbond update at step 1479660 UPDECI: Nonbond update at step 1479680 DYNA> 1479700 2959.40000 -3810.56361 2057.50316 -5868.06678 301.55314 DYNA PROP> 20.82940 -3790.99762 2113.95883 19.56599 2318.55502 DYNA INTERN> 647.67448 928.67649 0.00000 373.39818 319.10595 DYNA EXTERN> -1903.76393 -3715.35012 0.00000 -2517.80782 0.00000 DYNA PRESS> 0.00000 -1545.70335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479700 UPDECI: Nonbond update at step 1479720 UPDECI: Nonbond update at step 1479740 UPDECI: Nonbond update at step 1479760 UPDECI: Nonbond update at step 1479780 DYNA> 1479800 2959.60000 -3810.65409 2083.66202 -5894.31611 305.38705 DYNA PROP> 20.75627 -3790.40421 2139.52173 20.24987 1485.97679 DYNA INTERN> 633.69986 928.51796 0.00000 382.32225 287.04766 DYNA EXTERN> -1874.21063 -3746.61177 0.00000 -2505.08145 0.00000 DYNA PRESS> 0.00000 -990.65119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1479800 2959.60000 -3810.65409 2083.66202 -5894.31611 305.38705 DYNA PROP> 20.75627 -3793.41008 2139.52173 17.24401 1485.97679 DYNA INTERN> 633.69986 928.51796 0.00000 382.32225 287.04766 DYNA EXTERN> -1874.21063 -3746.61177 0.00000 -2505.08145 0.00000 DYNA PRESS> 0.00000 -990.65119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479800 UPDECI: Nonbond update at step 1479820 UPDECI: Nonbond update at step 1479840 UPDECI: Nonbond update at step 1479860 UPDECI: Nonbond update at step 1479880 DYNA> 1479900 2959.80000 -3808.44619 2018.94062 -5827.38681 295.90131 DYNA PROP> 21.09935 -3790.29860 2076.37291 18.14759 1647.12002 DYNA INTERN> 663.40951 904.59366 0.00000 405.09812 320.49012 DYNA EXTERN> -1900.11375 -3705.99997 0.00000 -2514.86451 0.00000 DYNA PRESS> 0.00000 -1098.08001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1479900 UPDECI: Nonbond update at step 1479920 UPDECI: Nonbond update at step 1479940 UPDECI: Nonbond update at step 1479960 UPDECI: Nonbond update at step 1479980 DYNA> 1480000 2960.00000 -3808.30867 2030.31024 -5838.61891 297.56767 DYNA PROP> 20.99930 -3789.90191 2087.61368 18.40676 1929.89191 DYNA INTERN> 655.63953 933.02521 0.00000 410.72799 304.42376 DYNA EXTERN> -1905.10651 -3721.15796 0.00000 -2516.17093 0.00000 DYNA PRESS> 0.00000 -1286.59461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2960.00000 -3810.16006 2037.11290 -5847.27296 298.56468 AVER PROP> 20.98674 -3791.12428 2094.22761 19.03579 2147.20403 AVER INTERN> 654.00279 937.84770 0.00000 391.85856 303.18177 AVER EXTERN> -1904.20549 -3715.35528 0.00000 -2514.60301 0.00000 AVER PRESS> 0.00000 -1431.46935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2960.00000 1.36443 25.33210 25.97516 3.71274 FLUC PROP> 0.20892 0.89578 24.76900 1.10014 753.82781 FLUC INTERN> 17.83060 21.45791 0.00000 13.72538 11.87886 FLUC EXTERN> 19.72214 21.32941 0.00000 8.21277 0.00000 FLUC PRESS> 0.00000 502.55187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.47892727E-03 2.47892727E-03 E AT STEP 0 : -3792.3650 -3792.3650 CORR. COEFFICIENT : 0.79885767 0.79885767 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1480000 2960.00000 -3808.30867 2030.31024 -5838.61891 297.56767 DYNA PROP> 20.99930 -3788.94453 2087.61368 19.36414 1929.89191 DYNA INTERN> 655.63953 933.02521 0.00000 410.72799 304.42376 DYNA EXTERN> -1905.10651 -3721.15796 0.00000 -2516.17093 0.00000 DYNA PRESS> 0.00000 -1286.59461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480000 UPDECI: Nonbond update at step 1480020 UPDECI: Nonbond update at step 1480040 UPDECI: Nonbond update at step 1480060 UPDECI: Nonbond update at step 1480080 DYNA> 1480100 2960.20000 -3810.39144 2031.86240 -5842.25384 297.79516 DYNA PROP> 20.88922 -3789.50115 2088.14425 20.89028 2180.72262 DYNA INTERN> 660.06599 951.23126 0.00000 401.50705 298.63754 DYNA EXTERN> -1918.08100 -3729.06450 0.00000 -2506.55017 0.00000 DYNA PRESS> 0.00000 -1453.81508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480100 UPDECI: Nonbond update at step 1480120 UPDECI: Nonbond update at step 1480140 UPDECI: Nonbond update at step 1480160 UPDECI: Nonbond update at step 1480180 DYNA> 1480200 2960.40000 -3808.42589 2079.06612 -5887.49200 304.71346 DYNA PROP> 21.24652 -3789.04127 2136.87709 19.38462 1077.92016 DYNA INTERN> 658.73391 914.88796 0.00000 390.28779 297.26562 DYNA EXTERN> -1901.53677 -3738.35632 0.00000 -2508.77419 0.00000 DYNA PRESS> 0.00000 -718.61344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1480200 2960.40000 -3808.42589 2079.06612 -5887.49200 304.71346 DYNA PROP> 21.24652 -3783.25072 2136.87709 25.17516 1077.92016 DYNA INTERN> 658.73391 914.88796 0.00000 390.28779 297.26562 DYNA EXTERN> -1901.53677 -3738.35632 0.00000 -2508.77419 0.00000 DYNA PRESS> 0.00000 -718.61344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480200 UPDECI: Nonbond update at step 1480220 UPDECI: Nonbond update at step 1480240 UPDECI: Nonbond update at step 1480260 UPDECI: Nonbond update at step 1480280 DYNA> 1480300 2960.60000 -3807.90069 2037.99809 -5845.89878 298.69442 DYNA PROP> 21.20777 -3789.61722 2096.33121 18.28347 1969.60939 DYNA INTERN> 657.34720 972.76038 0.00000 387.26089 301.53526 DYNA EXTERN> -1917.07871 -3742.80526 0.00000 -2504.91854 0.00000 DYNA PRESS> 0.00000 -1313.07293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480300 UPDECI: Nonbond update at step 1480320 UPDECI: Nonbond update at step 1480340 UPDECI: Nonbond update at step 1480360 UPDECI: Nonbond update at step 1480380 DYNA> 1480400 2960.80000 -3809.81429 2047.50799 -5857.32228 300.08822 DYNA PROP> 21.10860 -3790.25888 2104.86490 19.55540 2553.34235 DYNA INTERN> 671.94041 915.47361 0.00000 392.05356 290.68972 DYNA EXTERN> -1909.36421 -3710.54101 0.00000 -2507.57437 0.00000 DYNA PRESS> 0.00000 -1702.22823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1480400 2960.80000 -3809.81429 2047.50799 -5857.32228 300.08822 DYNA PROP> 21.10860 -3793.58974 2104.86490 16.22455 2553.34235 DYNA INTERN> 671.94041 915.47361 0.00000 392.05356 290.68972 DYNA EXTERN> -1909.36421 -3710.54101 0.00000 -2507.57437 0.00000 DYNA PRESS> 0.00000 -1702.22823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480400 UPDECI: Nonbond update at step 1480420 UPDECI: Nonbond update at step 1480440 UPDECI: Nonbond update at step 1480460 UPDECI: Nonbond update at step 1480480 DYNA> 1480500 2961.00000 -3809.21018 2051.59925 -5860.80943 300.68784 DYNA PROP> 20.85461 -3788.86831 2108.51365 20.34187 1883.54287 DYNA INTERN> 621.48348 981.78814 0.00000 385.26892 280.30740 DYNA EXTERN> -1912.77276 -3719.41251 0.00000 -2497.47210 0.00000 DYNA PRESS> 0.00000 -1255.69524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480500 UPDECI: Nonbond update at step 1480520 UPDECI: Nonbond update at step 1480540 UPDECI: Nonbond update at step 1480560 UPDECI: Nonbond update at step 1480580 DYNA> 1480600 2961.20000 -3808.17097 2010.64553 -5818.81650 294.68556 DYNA PROP> 20.89948 -3788.48524 2067.79666 19.68573 1196.06186 DYNA INTERN> 639.77826 967.60475 0.00000 356.80580 317.68218 DYNA EXTERN> -1883.29533 -3718.58410 0.00000 -2498.80807 0.00000 DYNA PRESS> 0.00000 -797.37457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1480600 2961.20000 -3808.17097 2010.64553 -5818.81650 294.68556 DYNA PROP> 20.89948 -3787.56056 2067.79666 20.61041 1196.06186 DYNA INTERN> 639.77826 967.60475 0.00000 356.80580 317.68218 DYNA EXTERN> -1883.29533 -3718.58410 0.00000 -2498.80807 0.00000 DYNA PRESS> 0.00000 -797.37457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480600 UPDECI: Nonbond update at step 1480620 UPDECI: Nonbond update at step 1480640 UPDECI: Nonbond update at step 1480660 UPDECI: Nonbond update at step 1480680 DYNA> 1480700 2961.40000 -3807.00871 2025.57236 -5832.58107 296.87327 DYNA PROP> 21.24920 -3788.49148 2083.85296 18.51723 2081.14408 DYNA INTERN> 660.87685 953.68089 0.00000 377.28539 305.80520 DYNA EXTERN> -1911.95078 -3715.94910 0.00000 -2502.32952 0.00000 DYNA PRESS> 0.00000 -1387.42939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480700 UPDECI: Nonbond update at step 1480720 UPDECI: Nonbond update at step 1480740 UPDECI: Nonbond update at step 1480760 UPDECI: Nonbond update at step 1480780 DYNA> 1480800 2961.60000 -3807.06938 2017.42377 -5824.49315 295.67899 DYNA PROP> 21.36574 -3788.26028 2075.83794 18.80910 1772.23512 DYNA INTERN> 684.57453 921.33780 0.00000 390.75467 299.13093 DYNA EXTERN> -1926.61499 -3692.93209 0.00000 -2500.74400 0.00000 DYNA PRESS> 0.00000 -1181.49008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1480800 2961.60000 -3807.06938 2017.42377 -5824.49315 295.67899 DYNA PROP> 21.36574 -3785.05066 2075.83794 22.01872 1772.23512 DYNA INTERN> 684.57453 921.33780 0.00000 390.75467 299.13093 DYNA EXTERN> -1926.61499 -3692.93209 0.00000 -2500.74400 0.00000 DYNA PRESS> 0.00000 -1181.49008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480800 UPDECI: Nonbond update at step 1480820 UPDECI: Nonbond update at step 1480840 UPDECI: Nonbond update at step 1480860 UPDECI: Nonbond update at step 1480880 DYNA> 1480900 2961.80000 -3806.88132 2074.32728 -5881.20860 304.01892 DYNA PROP> 21.25920 -3787.98747 2132.94682 18.89386 1082.47449 DYNA INTERN> 669.65591 934.73974 0.00000 385.93480 270.04433 DYNA EXTERN> -1915.61673 -3744.56118 0.00000 -2481.40548 0.00000 DYNA PRESS> 0.00000 -721.64966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1480900 UPDECI: Nonbond update at step 1480920 UPDECI: Nonbond update at step 1480940 UPDECI: Nonbond update at step 1480960 UPDECI: Nonbond update at step 1480980 DYNA> 1481000 2962.00000 -3807.53068 2041.78728 -5849.31796 299.24977 DYNA PROP> 21.26787 -3788.94858 2100.57341 18.58210 1987.09831 DYNA INTERN> 657.58499 934.74877 0.00000 393.36696 279.43764 DYNA EXTERN> -1903.16710 -3701.91188 0.00000 -2509.37735 0.00000 DYNA PRESS> 0.00000 -1324.73221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2962.00000 -3808.16250 2037.62385 -5845.78636 298.63957 AVER PROP> 21.13249 -3788.91546 2095.37732 19.24704 2063.24485 AVER INTERN> 662.06947 938.38540 0.00000 390.79018 297.66161 AVER EXTERN> -1906.40458 -3726.60921 0.00000 -2501.67922 0.00000 AVER PRESS> 0.00000 -1375.49657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2962.00000 1.22133 23.68689 24.29528 3.47161 FLUC PROP> 0.22229 0.68714 23.13026 1.14227 669.71876 FLUC INTERN> 17.74789 22.17127 0.00000 12.03101 12.70286 FLUC EXTERN> 18.49180 17.72479 0.00000 8.25399 0.00000 FLUC PRESS> 0.00000 446.47918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.69039735E-03 1.69039735E-03 E AT STEP 0 : -3789.7615 -3789.7615 CORR. COEFFICIENT : 0.71015904 0.71015904 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1481000 2962.00000 -3807.53068 2041.78728 -5849.31796 299.24977 DYNA PROP> 21.26787 -3797.75850 2100.57341 9.77218 1987.09831 DYNA INTERN> 657.58499 934.74877 0.00000 393.36696 279.43764 DYNA EXTERN> -1903.16710 -3701.91188 0.00000 -2509.37735 0.00000 DYNA PRESS> 0.00000 -1324.73221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481000 UPDECI: Nonbond update at step 1481020 UPDECI: Nonbond update at step 1481040 UPDECI: Nonbond update at step 1481060 UPDECI: Nonbond update at step 1481080 DYNA> 1481100 2962.20000 -3808.48195 2040.05505 -5848.53701 298.99589 DYNA PROP> 21.09047 -3788.18745 2097.97853 20.29450 1566.17924 DYNA INTERN> 640.34791 938.38636 0.00000 385.27007 289.83624 DYNA EXTERN> -1845.19619 -3754.53119 0.00000 -2502.65019 0.00000 DYNA PRESS> 0.00000 -1044.11949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481100 UPDECI: Nonbond update at step 1481120 UPDECI: Nonbond update at step 1481140 UPDECI: Nonbond update at step 1481160 UPDECI: Nonbond update at step 1481180 DYNA> 1481200 2962.40000 -3807.83382 2049.10870 -5856.94252 300.32282 DYNA PROP> 21.11959 -3788.30779 2107.05789 19.52603 2630.52727 DYNA INTERN> 662.13128 916.11454 0.00000 404.79649 289.35361 DYNA EXTERN> -1891.98991 -3744.91197 0.00000 -2492.43657 0.00000 DYNA PRESS> 0.00000 -1753.68484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1481200 2962.40000 -3807.83382 2049.10870 -5856.94252 300.32282 DYNA PROP> 21.11959 -3794.60683 2107.05789 13.22699 2630.52727 DYNA INTERN> 662.13128 916.11454 0.00000 404.79649 289.35361 DYNA EXTERN> -1891.98991 -3744.91197 0.00000 -2492.43657 0.00000 DYNA PRESS> 0.00000 -1753.68484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481200 UPDECI: Nonbond update at step 1481220 UPDECI: Nonbond update at step 1481240 UPDECI: Nonbond update at step 1481260 UPDECI: Nonbond update at step 1481280 DYNA> 1481300 2962.60000 -3808.62417 2050.78321 -5859.40737 300.56824 DYNA PROP> 21.07443 -3788.33103 2108.30464 20.29314 390.59379 DYNA INTERN> 645.09184 924.51450 0.00000 422.32769 281.04018 DYNA EXTERN> -1867.07299 -3776.35314 0.00000 -2488.95546 0.00000 DYNA PRESS> 0.00000 -260.39586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481300 UPDECI: Nonbond update at step 1481320 UPDECI: Nonbond update at step 1481340 UPDECI: Nonbond update at step 1481360 UPDECI: Nonbond update at step 1481380 DYNA> 1481400 2962.80000 -3807.27723 2010.95531 -5818.23254 294.73096 DYNA PROP> 21.15886 -3788.01769 2069.31083 19.25954 2906.65613 DYNA INTERN> 665.57002 934.30490 0.00000 406.29192 303.41417 DYNA EXTERN> -1895.82750 -3719.06527 0.00000 -2512.92077 0.00000 DYNA PRESS> 0.00000 -1937.77075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1481400 2962.80000 -3807.27723 2010.95531 -5818.23254 294.73096 DYNA PROP> 21.15886 -3787.95741 2069.31083 19.31981 2906.65613 DYNA INTERN> 665.57002 934.30490 0.00000 406.29192 303.41417 DYNA EXTERN> -1895.82750 -3719.06527 0.00000 -2512.92077 0.00000 DYNA PRESS> 0.00000 -1937.77075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481400 UPDECI: Nonbond update at step 1481420 UPDECI: Nonbond update at step 1481440 UPDECI: Nonbond update at step 1481460 UPDECI: Nonbond update at step 1481480 DYNA> 1481500 2963.00000 -3806.14788 2038.65082 -5844.79870 298.79009 DYNA PROP> 21.48996 -3787.94299 2097.96117 18.20490 2126.90034 DYNA INTERN> 675.19239 923.53151 0.00000 406.18548 297.34243 DYNA EXTERN> -1893.79434 -3734.15161 0.00000 -2519.10455 0.00000 DYNA PRESS> 0.00000 -1417.93356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481500 UPDECI: Nonbond update at step 1481520 UPDECI: Nonbond update at step 1481540 UPDECI: Nonbond update at step 1481560 UPDECI: Nonbond update at step 1481580 DYNA> 1481600 2963.20000 -3807.52962 2052.19169 -5859.72131 300.77467 DYNA PROP> 21.15971 -3787.51770 2110.09752 20.01192 1228.25134 DYNA INTERN> 660.83022 934.93194 0.00000 394.13619 288.88650 DYNA EXTERN> -1887.15760 -3747.82295 0.00000 -2503.52562 0.00000 DYNA PRESS> 0.00000 -818.83423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1481600 2963.20000 -3807.52962 2052.19169 -5859.72131 300.77467 DYNA PROP> 21.15971 -3786.47947 2110.09752 21.05014 1228.25134 DYNA INTERN> 660.83022 934.93194 0.00000 394.13619 288.88650 DYNA EXTERN> -1887.15760 -3747.82295 0.00000 -2503.52562 0.00000 DYNA PRESS> 0.00000 -818.83423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481600 UPDECI: Nonbond update at step 1481620 UPDECI: Nonbond update at step 1481640 UPDECI: Nonbond update at step 1481660 UPDECI: Nonbond update at step 1481680 DYNA> 1481700 2963.40000 -3805.39958 2042.00428 -5847.40386 299.28158 DYNA PROP> 21.23112 -3786.50070 2100.74328 18.89888 2185.15285 DYNA INTERN> 677.20204 936.49015 0.00000 380.24606 289.58766 DYNA EXTERN> -1925.83330 -3690.99002 0.00000 -2514.10646 0.00000 DYNA PRESS> 0.00000 -1456.76857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481700 UPDECI: Nonbond update at step 1481720 UPDECI: Nonbond update at step 1481740 UPDECI: Nonbond update at step 1481760 UPDECI: Nonbond update at step 1481780 DYNA> 1481800 2963.60000 -3805.35811 2030.13443 -5835.49254 297.54190 DYNA PROP> 21.41295 -3786.54785 2088.91446 18.81026 2534.62122 DYNA INTERN> 668.40063 929.48955 0.00000 420.48042 289.60295 DYNA EXTERN> -1936.39746 -3700.21916 0.00000 -2506.84947 0.00000 DYNA PRESS> 0.00000 -1689.74748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1481800 2963.60000 -3805.35811 2030.13443 -5835.49254 297.54190 DYNA PROP> 21.41295 -3784.06720 2088.91446 21.29090 2534.62122 DYNA INTERN> 668.40063 929.48955 0.00000 420.48042 289.60295 DYNA EXTERN> -1936.39746 -3700.21916 0.00000 -2506.84947 0.00000 DYNA PRESS> 0.00000 -1689.74748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481800 UPDECI: Nonbond update at step 1481820 UPDECI: Nonbond update at step 1481840 UPDECI: Nonbond update at step 1481860 UPDECI: Nonbond update at step 1481880 DYNA> 1481900 2963.80000 -3803.51753 2007.86897 -5811.38650 294.27862 DYNA PROP> 21.57213 -3785.98591 2067.14831 17.53162 2301.46167 DYNA INTERN> 701.79926 914.51460 0.00000 400.75125 301.65792 DYNA EXTERN> -1902.56085 -3740.17122 0.00000 -2487.37746 0.00000 DYNA PRESS> 0.00000 -1534.30778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1481900 UPDECI: Nonbond update at step 1481920 UPDECI: Nonbond update at step 1481940 UPDECI: Nonbond update at step 1481960 UPDECI: Nonbond update at step 1481980 DYNA> 1482000 2964.00000 -3805.82085 2031.66900 -5837.48985 297.76681 DYNA PROP> 21.34898 -3787.03659 2089.83384 18.78426 3293.32338 DYNA INTERN> 699.87332 949.36348 0.00000 374.92524 289.45925 DYNA EXTERN> -1909.07749 -3740.02199 0.00000 -2502.01165 0.00000 DYNA PRESS> 0.00000 -2195.54892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2964.00000 -3806.85862 2037.87866 -5844.73727 298.67692 AVER PROP> 21.23274 -3787.45587 2096.07649 19.40275 2112.06706 AVER INTERN> 665.20790 938.05576 0.00000 397.42716 293.83320 AVER EXTERN> -1905.74250 -3728.20324 0.00000 -2505.31554 0.00000 AVER PRESS> 0.00000 -1408.04470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2964.00000 1.43872 22.69503 23.43359 3.32624 FLUC PROP> 0.22104 0.95251 22.06269 1.14398 839.24040 FLUC INTERN> 17.51667 21.11867 0.00000 12.03570 11.49685 FLUC EXTERN> 23.72181 25.06382 0.00000 9.87437 0.00000 FLUC PRESS> 0.00000 559.49360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.92577579E-03 2.92577579E-03 E AT STEP 0 : -3788.9202 -3788.9202 CORR. COEFFICIENT : 0.88671255 0.88671255 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1482000 2964.00000 -3805.82085 2031.66900 -5837.48985 297.76681 DYNA PROP> 21.34898 -3784.76612 2089.83384 21.05473 3293.32338 DYNA INTERN> 699.87332 949.36348 0.00000 374.92524 289.45925 DYNA EXTERN> -1909.07749 -3740.02199 0.00000 -2502.01165 0.00000 DYNA PRESS> 0.00000 -2195.54892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482000 UPDECI: Nonbond update at step 1482020 UPDECI: Nonbond update at step 1482040 UPDECI: Nonbond update at step 1482060 UPDECI: Nonbond update at step 1482080 DYNA> 1482100 2964.20000 -3805.45658 1990.06076 -5795.51734 291.66860 DYNA PROP> 21.31033 -3787.04420 2048.15084 18.41238 2714.50855 DYNA INTERN> 697.45284 941.14960 0.00000 387.98592 312.88047 DYNA EXTERN> -1915.54488 -3705.62425 0.00000 -2513.81703 0.00000 DYNA PRESS> 0.00000 -1809.67237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482100 UPDECI: Nonbond update at step 1482120 UPDECI: Nonbond update at step 1482140 UPDECI: Nonbond update at step 1482160 UPDECI: Nonbond update at step 1482180 DYNA> 1482200 2964.40000 -3804.97764 2045.81703 -5850.79467 299.84038 DYNA PROP> 21.30192 -3786.46975 2103.58618 18.50789 3171.90431 DYNA INTERN> 680.71432 898.90089 0.00000 418.67883 303.99970 DYNA EXTERN> -1928.87817 -3709.94549 0.00000 -2514.26475 0.00000 DYNA PRESS> 0.00000 -2114.60288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1482200 2964.40000 -3804.97764 2045.81703 -5850.79467 299.84038 DYNA PROP> 21.30192 -3786.34900 2103.58618 18.62863 3171.90431 DYNA INTERN> 680.71432 898.90089 0.00000 418.67883 303.99970 DYNA EXTERN> -1928.87817 -3709.94549 0.00000 -2514.26475 0.00000 DYNA PRESS> 0.00000 -2114.60288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482200 UPDECI: Nonbond update at step 1482220 UPDECI: Nonbond update at step 1482240 UPDECI: Nonbond update at step 1482260 UPDECI: Nonbond update at step 1482280 DYNA> 1482300 2964.60000 -3805.74402 2043.95440 -5849.69842 299.56739 DYNA PROP> 21.45197 -3787.33655 2102.60756 18.40747 3177.04305 DYNA INTERN> 676.63583 930.39622 0.00000 402.64590 294.66997 DYNA EXTERN> -1894.48805 -3750.24474 0.00000 -2509.31354 0.00000 DYNA PRESS> 0.00000 -2118.02870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482300 UPDECI: Nonbond update at step 1482320 UPDECI: Nonbond update at step 1482340 UPDECI: Nonbond update at step 1482360 UPDECI: Nonbond update at step 1482380 DYNA> 1482400 2964.80000 -3809.60857 2059.37884 -5868.98741 301.82804 DYNA PROP> 20.67010 -3787.29829 2114.56263 22.31028 2650.79736 DYNA INTERN> 658.28935 933.79994 0.00000 398.99185 282.20402 DYNA EXTERN> -1925.08364 -3697.34161 0.00000 -2519.84732 0.00000 DYNA PRESS> 0.00000 -1767.19824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1482400 2964.80000 -3809.60857 2059.37884 -5868.98741 301.82804 DYNA PROP> 20.67010 -3789.37786 2114.56263 20.23072 2650.79736 DYNA INTERN> 658.28935 933.79994 0.00000 398.99185 282.20402 DYNA EXTERN> -1925.08364 -3697.34161 0.00000 -2519.84732 0.00000 DYNA PRESS> 0.00000 -1767.19824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482400 UPDECI: Nonbond update at step 1482420 UPDECI: Nonbond update at step 1482440 UPDECI: Nonbond update at step 1482460 UPDECI: Nonbond update at step 1482480 DYNA> 1482500 2965.00000 -3806.05506 2008.30366 -5814.35872 294.34233 DYNA PROP> 21.27756 -3787.31144 2066.15421 18.74362 1334.26663 DYNA INTERN> 676.47013 952.39715 0.00000 377.96694 305.02146 DYNA EXTERN> -1901.18499 -3713.79483 0.00000 -2511.23459 0.00000 DYNA PRESS> 0.00000 -889.51109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482500 UPDECI: Nonbond update at step 1482520 UPDECI: Nonbond update at step 1482540 UPDECI: Nonbond update at step 1482560 UPDECI: Nonbond update at step 1482580 DYNA> 1482600 2965.20000 -3804.99157 2046.41620 -5851.40777 299.92820 DYNA PROP> 21.38831 -3787.31338 2105.35130 17.67819 1573.07194 DYNA INTERN> 672.95849 936.60598 0.00000 401.32081 284.89003 DYNA EXTERN> -1907.43653 -3737.38114 0.00000 -2502.36541 0.00000 DYNA PRESS> 0.00000 -1048.71463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1482600 2965.20000 -3804.99157 2046.41620 -5851.40777 299.92820 DYNA PROP> 21.38831 -3786.56105 2105.35130 18.43053 1573.07194 DYNA INTERN> 672.95849 936.60598 0.00000 401.32081 284.89003 DYNA EXTERN> -1907.43653 -3737.38114 0.00000 -2502.36541 0.00000 DYNA PRESS> 0.00000 -1048.71463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482600 UPDECI: Nonbond update at step 1482620 UPDECI: Nonbond update at step 1482640 UPDECI: Nonbond update at step 1482660 UPDECI: Nonbond update at step 1482680 DYNA> 1482700 2965.40000 -3807.09831 2050.62019 -5857.71851 300.54435 DYNA PROP> 20.96385 -3787.09879 2107.12724 19.99953 1694.51455 DYNA INTERN> 632.29328 915.45185 0.00000 404.68370 302.18177 DYNA EXTERN> -1907.64211 -3699.63743 0.00000 -2505.04956 0.00000 DYNA PRESS> 0.00000 -1129.67636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482700 UPDECI: Nonbond update at step 1482720 UPDECI: Nonbond update at step 1482740 UPDECI: Nonbond update at step 1482760 UPDECI: Nonbond update at step 1482780 DYNA> 1482800 2965.60000 -3806.01088 2040.56799 -5846.57887 299.07107 DYNA PROP> 20.86853 -3785.93870 2096.67702 20.07218 2028.40613 DYNA INTERN> 647.96627 921.95285 0.00000 403.45704 300.41675 DYNA EXTERN> -1920.75842 -3694.90330 0.00000 -2504.71005 0.00000 DYNA PRESS> 0.00000 -1352.27075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1482800 2965.60000 -3806.01088 2040.56799 -5846.57887 299.07107 DYNA PROP> 20.86853 -3792.42638 2096.67702 13.58450 2028.40613 DYNA INTERN> 647.96627 921.95285 0.00000 403.45704 300.41675 DYNA EXTERN> -1920.75842 -3694.90330 0.00000 -2504.71005 0.00000 DYNA PRESS> 0.00000 -1352.27075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482800 UPDECI: Nonbond update at step 1482820 UPDECI: Nonbond update at step 1482840 UPDECI: Nonbond update at step 1482860 UPDECI: Nonbond update at step 1482880 DYNA> 1482900 2965.80000 -3806.20596 2061.55255 -5867.75851 302.14662 DYNA PROP> 20.83310 -3786.15529 2117.88871 20.05068 2221.96378 DYNA INTERN> 630.53644 935.97060 0.00000 390.55621 308.52871 DYNA EXTERN> -1908.99117 -3707.26165 0.00000 -2517.09765 0.00000 DYNA PRESS> 0.00000 -1481.30919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1482900 UPDECI: Nonbond update at step 1482920 UPDECI: Nonbond update at step 1482940 UPDECI: Nonbond update at step 1482960 UPDECI: Nonbond update at step 1482980 DYNA> 1483000 2966.00000 -3808.67260 2056.39483 -5865.06744 301.39070 DYNA PROP> 20.66259 -3786.62265 2111.02857 22.04995 2414.87859 DYNA INTERN> 663.73180 905.94112 0.00000 372.71730 304.32305 DYNA EXTERN> -1902.50014 -3684.61495 0.00000 -2524.66562 0.00000 DYNA PRESS> 0.00000 -1609.91906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2966.00000 -3806.00353 2036.39583 -5842.39936 298.45959 AVER PROP> 21.15995 -3786.84279 2093.87321 19.16074 2079.77082 AVER INTERN> 664.04525 932.92251 0.00000 395.63576 297.43334 AVER EXTERN> -1906.48796 -3716.54900 0.00000 -2509.39927 0.00000 AVER PRESS> 0.00000 -1386.51388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2966.00000 1.17790 23.84696 24.58182 3.49507 FLUC PROP> 0.22075 0.47517 23.18121 1.15946 718.15329 FLUC INTERN> 18.09786 20.18967 0.00000 10.04256 11.66199 FLUC EXTERN> 19.58918 21.56789 0.00000 7.72134 0.00000 FLUC PRESS> 0.00000 478.76886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.26250611E-04 3.26250611E-04 E AT STEP 0 : -3787.0061 -3787.0061 CORR. COEFFICIENT : 0.19820331 0.19820331 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1483000 2966.00000 -3808.67260 2056.39483 -5865.06744 301.39070 DYNA PROP> 20.66259 -3790.33295 2111.02857 18.33965 2414.87859 DYNA INTERN> 663.73180 905.94112 0.00000 372.71730 304.32305 DYNA EXTERN> -1902.50014 -3684.61495 0.00000 -2524.66562 0.00000 DYNA PRESS> 0.00000 -1609.91906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483000 UPDECI: Nonbond update at step 1483020 UPDECI: Nonbond update at step 1483040 UPDECI: Nonbond update at step 1483060 UPDECI: Nonbond update at step 1483080 DYNA> 1483100 2966.20000 -3804.16483 2021.21644 -5825.38128 296.23486 DYNA PROP> 21.50430 -3786.37324 2080.07792 17.79159 2913.18604 DYNA INTERN> 691.84340 930.48760 0.00000 371.61459 293.91624 DYNA EXTERN> -1901.39358 -3697.31689 0.00000 -2514.53265 0.00000 DYNA PRESS> 0.00000 -1942.12403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483100 UPDECI: Nonbond update at step 1483120 UPDECI: Nonbond update at step 1483140 UPDECI: Nonbond update at step 1483160 UPDECI: Nonbond update at step 1483180 DYNA> 1483200 2966.40000 -3802.57297 2048.07332 -5850.64629 300.17107 DYNA PROP> 21.50973 -3785.70105 2107.45233 16.87192 1156.24735 DYNA INTERN> 673.78798 936.67515 0.00000 397.50407 286.30353 DYNA EXTERN> -1904.05609 -3729.68202 0.00000 -2511.17892 0.00000 DYNA PRESS> 0.00000 -770.83157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1483200 2966.40000 -3802.57297 2048.07332 -5850.64629 300.17107 DYNA PROP> 21.50973 -3774.82406 2107.45233 27.74892 1156.24735 DYNA INTERN> 673.78798 936.67515 0.00000 397.50407 286.30353 DYNA EXTERN> -1904.05609 -3729.68202 0.00000 -2511.17892 0.00000 DYNA PRESS> 0.00000 -770.83157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483200 UPDECI: Nonbond update at step 1483220 UPDECI: Nonbond update at step 1483240 UPDECI: Nonbond update at step 1483260 UPDECI: Nonbond update at step 1483280 DYNA> 1483300 2966.60000 -3806.24069 2095.63093 -5901.87162 307.14124 DYNA PROP> 20.82465 -3784.92870 2151.34756 21.31199 1628.44492 DYNA INTERN> 652.33564 887.39032 0.00000 387.17141 302.10038 DYNA EXTERN> -1897.66166 -3726.91049 0.00000 -2506.29723 0.00000 DYNA PRESS> 0.00000 -1085.62995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483300 UPDECI: Nonbond update at step 1483320 UPDECI: Nonbond update at step 1483340 UPDECI: Nonbond update at step 1483360 UPDECI: Nonbond update at step 1483380 DYNA> 1483400 2966.80000 -3805.50829 2072.82383 -5878.33213 303.79857 DYNA PROP> 21.02427 -3785.80880 2129.83344 19.69950 2493.08260 DYNA INTERN> 674.27775 936.52616 0.00000 378.05083 284.27212 DYNA EXTERN> -1921.96644 -3714.34592 0.00000 -2515.14664 0.00000 DYNA PRESS> 0.00000 -1662.05507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1483400 2966.80000 -3805.50829 2072.82383 -5878.33213 303.79857 DYNA PROP> 21.02427 -3795.36491 2129.83344 10.14339 2493.08260 DYNA INTERN> 674.27775 936.52616 0.00000 378.05083 284.27212 DYNA EXTERN> -1921.96644 -3714.34592 0.00000 -2515.14664 0.00000 DYNA PRESS> 0.00000 -1662.05507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483400 UPDECI: Nonbond update at step 1483420 UPDECI: Nonbond update at step 1483440 UPDECI: Nonbond update at step 1483460 UPDECI: Nonbond update at step 1483480 DYNA> 1483500 2967.00000 -3807.37412 2041.02907 -5848.40319 299.13865 DYNA PROP> 20.92908 -3786.31095 2096.83364 21.06317 3360.86483 DYNA INTERN> 661.60553 910.80388 0.00000 399.95919 305.24316 DYNA EXTERN> -1891.16201 -3717.68017 0.00000 -2517.17277 0.00000 DYNA PRESS> 0.00000 -2240.57655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483500 UPDECI: Nonbond update at step 1483520 UPDECI: Nonbond update at step 1483540 UPDECI: Nonbond update at step 1483560 UPDECI: Nonbond update at step 1483580 DYNA> 1483600 2967.20000 -3804.37363 2021.91303 -5826.28666 296.33695 DYNA PROP> 21.32580 -3785.41430 2079.70866 18.95933 1383.39351 DYNA INTERN> 683.87905 951.33624 0.00000 393.36889 305.30371 DYNA EXTERN> -1928.90050 -3721.89335 0.00000 -2509.38070 0.00000 DYNA PRESS> 0.00000 -922.26234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1483600 2967.20000 -3804.37363 2021.91303 -5826.28666 296.33695 DYNA PROP> 21.32580 -3788.68980 2079.70866 15.68383 1383.39351 DYNA INTERN> 683.87905 951.33624 0.00000 393.36889 305.30371 DYNA EXTERN> -1928.90050 -3721.89335 0.00000 -2509.38070 0.00000 DYNA PRESS> 0.00000 -922.26234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483600 UPDECI: Nonbond update at step 1483620 UPDECI: Nonbond update at step 1483640 UPDECI: Nonbond update at step 1483660 UPDECI: Nonbond update at step 1483680 DYNA> 1483700 2967.40000 -3803.86684 2065.44861 -5869.31546 302.71764 DYNA PROP> 21.35082 -3785.53343 2123.76110 18.33341 1382.56264 DYNA INTERN> 653.81783 941.70272 0.00000 388.76363 295.47788 DYNA EXTERN> -1920.61825 -3723.52707 0.00000 -2504.93220 0.00000 DYNA PRESS> 0.00000 -921.70843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483700 UPDECI: Nonbond update at step 1483720 UPDECI: Nonbond update at step 1483740 UPDECI: Nonbond update at step 1483760 UPDECI: Nonbond update at step 1483780 DYNA> 1483800 2967.60000 -3801.08017 1993.90629 -5794.98646 292.23221 DYNA PROP> 21.77119 -3785.41165 2054.56858 15.66852 2354.22944 DYNA INTERN> 711.09435 970.90597 0.00000 400.87094 288.37607 DYNA EXTERN> -1920.53698 -3744.93558 0.00000 -2500.76123 0.00000 DYNA PRESS> 0.00000 -1569.48630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1483800 2967.60000 -3801.08017 1993.90629 -5794.98646 292.23221 DYNA PROP> 21.77119 -3783.18651 2054.56858 17.89366 2354.22944 DYNA INTERN> 711.09435 970.90597 0.00000 400.87094 288.37607 DYNA EXTERN> -1920.53698 -3744.93558 0.00000 -2500.76123 0.00000 DYNA PRESS> 0.00000 -1569.48630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483800 UPDECI: Nonbond update at step 1483820 UPDECI: Nonbond update at step 1483840 UPDECI: Nonbond update at step 1483860 UPDECI: Nonbond update at step 1483880 DYNA> 1483900 2967.80000 -3806.22593 2065.94228 -5872.16821 302.78999 DYNA PROP> 21.14071 -3786.18044 2123.00923 20.04549 3057.76810 DYNA INTERN> 661.68713 901.72168 0.00000 417.68809 276.49989 DYNA EXTERN> -1892.51299 -3719.83159 0.00000 -2517.42042 0.00000 DYNA PRESS> 0.00000 -2038.51206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1483900 UPDECI: Nonbond update at step 1483920 UPDECI: Nonbond update at step 1483940 UPDECI: Nonbond update at step 1483960 UPDECI: Nonbond update at step 1483980 DYNA> 1484000 2968.00000 -3805.01488 2051.41954 -5856.43443 300.66150 DYNA PROP> 21.46663 -3786.20835 2109.53973 18.80654 2269.14125 DYNA INTERN> 683.16218 941.46990 0.00000 380.85425 295.94006 DYNA EXTERN> -1926.76917 -3718.69904 0.00000 -2512.39260 0.00000 DYNA PRESS> 0.00000 -1512.76083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2968.00000 -3804.96335 2037.67940 -5842.64275 298.64771 AVER PROP> 21.17214 -3785.76148 2095.29562 19.20187 2142.13636 AVER INTERN> 666.71502 936.48566 0.00000 393.37320 296.30020 AVER EXTERN> -1901.84299 -3723.21043 0.00000 -2510.46340 0.00000 AVER PRESS> 0.00000 -1428.09091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2968.00000 1.14227 24.38443 24.94538 3.57385 FLUC PROP> 0.21564 0.49572 23.74172 1.12972 757.58860 FLUC INTERN> 16.95243 20.97475 0.00000 14.04251 11.53271 FLUC EXTERN> 17.94642 18.64580 0.00000 5.77140 0.00000 FLUC PRESS> 0.00000 505.05907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.70251038E-04 6.70251038E-04 E AT STEP 0 : -3786.0969 -3786.0969 CORR. COEFFICIENT : 0.39030705 0.39030705 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1484000 2968.00000 -3805.01488 2051.41954 -5856.43443 300.66150 DYNA PROP> 21.46663 -3788.98702 2109.53973 16.02787 2269.14125 DYNA INTERN> 683.16218 941.46990 0.00000 380.85425 295.94006 DYNA EXTERN> -1926.76917 -3718.69904 0.00000 -2512.39260 0.00000 DYNA PRESS> 0.00000 -1512.76083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484000 UPDECI: Nonbond update at step 1484020 UPDECI: Nonbond update at step 1484040 UPDECI: Nonbond update at step 1484060 UPDECI: Nonbond update at step 1484080 DYNA> 1484100 2968.20000 -3805.26846 2011.60830 -5816.87676 294.82666 DYNA PROP> 21.20885 -3786.24509 2069.09407 19.02338 1786.23642 DYNA INTERN> 673.15500 914.06095 0.00000 402.26658 306.30326 DYNA EXTERN> -1906.19471 -3702.91557 0.00000 -2503.55226 0.00000 DYNA PRESS> 0.00000 -1190.82428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484100 UPDECI: Nonbond update at step 1484120 UPDECI: Nonbond update at step 1484140 UPDECI: Nonbond update at step 1484160 UPDECI: Nonbond update at step 1484180 DYNA> 1484200 2968.40000 -3805.19107 2052.67006 -5857.86113 300.84478 DYNA PROP> 21.07897 -3785.57462 2109.76290 19.61645 2759.36418 DYNA INTERN> 654.98541 940.53624 0.00000 389.28800 288.65947 DYNA EXTERN> -1903.25367 -3738.78527 0.00000 -2489.29130 0.00000 DYNA PRESS> 0.00000 -1839.57612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1484200 2968.40000 -3805.19107 2052.67006 -5857.86113 300.84478 DYNA PROP> 21.07897 -3784.00996 2109.76290 21.18111 2759.36418 DYNA INTERN> 654.98541 940.53624 0.00000 389.28800 288.65947 DYNA EXTERN> -1903.25367 -3738.78527 0.00000 -2489.29130 0.00000 DYNA PRESS> 0.00000 -1839.57612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484200 UPDECI: Nonbond update at step 1484220 UPDECI: Nonbond update at step 1484240 UPDECI: Nonbond update at step 1484260 UPDECI: Nonbond update at step 1484280 DYNA> 1484300 2968.60000 -3803.18110 2044.62417 -5847.80527 299.66556 DYNA PROP> 21.27644 -3785.13179 2102.92995 18.04931 1502.91915 DYNA INTERN> 661.41465 940.31503 0.00000 375.93119 295.20186 DYNA EXTERN> -1882.59972 -3731.25028 0.00000 -2506.81800 0.00000 DYNA PRESS> 0.00000 -1001.94610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484300 UPDECI: Nonbond update at step 1484320 UPDECI: Nonbond update at step 1484340 UPDECI: Nonbond update at step 1484360 UPDECI: Nonbond update at step 1484380 DYNA> 1484400 2968.80000 -3803.37548 2065.33692 -5868.71239 302.70127 DYNA PROP> 21.17622 -3784.39413 2122.72351 18.98134 2927.23391 DYNA INTERN> 678.03306 933.85497 0.00000 402.96281 306.97457 DYNA EXTERN> -1950.33701 -3720.60814 0.00000 -2519.59265 0.00000 DYNA PRESS> 0.00000 -1951.48927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1484400 2968.80000 -3803.37548 2065.33692 -5868.71239 302.70127 DYNA PROP> 21.17622 -3787.01460 2122.72351 16.36087 2927.23391 DYNA INTERN> 678.03306 933.85497 0.00000 402.96281 306.97457 DYNA EXTERN> -1950.33701 -3720.60814 0.00000 -2519.59265 0.00000 DYNA PRESS> 0.00000 -1951.48927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484400 UPDECI: Nonbond update at step 1484420 UPDECI: Nonbond update at step 1484440 UPDECI: Nonbond update at step 1484460 UPDECI: Nonbond update at step 1484480 DYNA> 1484500 2969.00000 -3803.66988 2014.24064 -5817.91051 295.21246 DYNA PROP> 21.18962 -3784.57011 2071.95717 19.09977 1889.28603 DYNA INTERN> 661.05734 938.47237 0.00000 380.25686 312.48160 DYNA EXTERN> -1894.88832 -3697.87782 0.00000 -2517.41254 0.00000 DYNA PRESS> 0.00000 -1259.52402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484500 UPDECI: Nonbond update at step 1484520 UPDECI: Nonbond update at step 1484540 UPDECI: Nonbond update at step 1484560 UPDECI: Nonbond update at step 1484580 DYNA> 1484600 2969.20000 -3805.10700 2065.80266 -5870.90966 302.76953 DYNA PROP> 20.81242 -3784.67122 2122.22705 20.43578 1681.90180 DYNA INTERN> 644.16192 899.65277 0.00000 380.31618 305.27783 DYNA EXTERN> -1865.94152 -3711.26424 0.00000 -2523.11261 0.00000 DYNA PRESS> 0.00000 -1121.26787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1484600 2969.20000 -3805.10700 2065.80266 -5870.90966 302.76953 DYNA PROP> 20.81242 -3795.59344 2122.22705 9.51356 1681.90180 DYNA INTERN> 644.16192 899.65277 0.00000 380.31618 305.27783 DYNA EXTERN> -1865.94152 -3711.26424 0.00000 -2523.11261 0.00000 DYNA PRESS> 0.00000 -1121.26787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484600 UPDECI: Nonbond update at step 1484620 UPDECI: Nonbond update at step 1484640 UPDECI: Nonbond update at step 1484660 UPDECI: Nonbond update at step 1484680 DYNA> 1484700 2969.40000 -3804.50580 2067.15819 -5871.66399 302.96820 DYNA PROP> 21.12155 -3784.79355 2124.03691 19.71226 1690.02055 DYNA INTERN> 642.50378 943.17751 0.00000 378.98922 293.30722 DYNA EXTERN> -1891.84237 -3721.75769 0.00000 -2516.04166 0.00000 DYNA PRESS> 0.00000 -1126.68037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484700 UPDECI: Nonbond update at step 1484720 UPDECI: Nonbond update at step 1484740 UPDECI: Nonbond update at step 1484760 UPDECI: Nonbond update at step 1484780 DYNA> 1484800 2969.60000 -3803.22584 2049.97407 -5853.19992 300.44965 DYNA PROP> 21.23273 -3783.82162 2107.68333 19.40423 1927.92252 DYNA INTERN> 677.63383 943.04625 0.00000 352.51612 288.32322 DYNA EXTERN> -1892.31971 -3712.92891 0.00000 -2509.47071 0.00000 DYNA PRESS> 0.00000 -1285.28168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1484800 2969.60000 -3803.22584 2049.97407 -5853.19992 300.44965 DYNA PROP> 21.23273 -3782.95626 2107.68333 20.26958 1927.92252 DYNA INTERN> 677.63383 943.04625 0.00000 352.51612 288.32322 DYNA EXTERN> -1892.31971 -3712.92891 0.00000 -2509.47071 0.00000 DYNA PRESS> 0.00000 -1285.28168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484800 UPDECI: Nonbond update at step 1484820 UPDECI: Nonbond update at step 1484840 UPDECI: Nonbond update at step 1484860 UPDECI: Nonbond update at step 1484880 DYNA> 1484900 2969.80000 -3802.00704 2008.67415 -5810.68120 294.39663 DYNA PROP> 21.39966 -3783.75230 2067.44587 18.25474 3566.86066 DYNA INTERN> 680.47445 975.65816 0.00000 376.30025 293.33179 DYNA EXTERN> -1889.90360 -3732.53501 0.00000 -2514.00723 0.00000 DYNA PRESS> 0.00000 -2377.90711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1484900 UPDECI: Nonbond update at step 1484920 UPDECI: Nonbond update at step 1484940 UPDECI: Nonbond update at step 1484960 UPDECI: Nonbond update at step 1484980 DYNA> 1485000 2970.00000 -3802.74728 2017.53608 -5820.28335 295.69545 DYNA PROP> 21.19018 -3783.63118 2074.97976 19.11610 2197.30574 DYNA INTERN> 655.61473 948.48642 0.00000 369.75937 290.25641 DYNA EXTERN> -1846.60208 -3729.11245 0.00000 -2508.68575 0.00000 DYNA PRESS> 0.00000 -1464.87050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2970.00000 -3803.93252 2040.61202 -5844.54454 299.07752 AVER PROP> 21.15199 -3784.74009 2098.18696 19.19243 2089.89819 AVER INTERN> 665.07345 937.59026 0.00000 381.06871 297.01153 AVER EXTERN> -1894.37494 -3720.26726 0.00000 -2510.64629 0.00000 AVER PRESS> 0.00000 -1393.26546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2970.00000 1.34857 26.59380 27.36850 3.89766 FLUC PROP> 0.23091 0.84249 25.95293 1.18733 663.14592 FLUC INTERN> 17.60115 21.15893 0.00000 12.94611 12.44712 FLUC EXTERN> 22.88114 21.66779 0.00000 8.44707 0.00000 FLUC PRESS> 0.00000 442.09728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.56358289E-03 2.56358289E-03 E AT STEP 0 : -3786.0232 -3786.0232 CORR. COEFFICIENT : 0.87840125 0.87840125 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1485000 2970.00000 -3802.74728 2017.53608 -5820.28335 295.69545 DYNA PROP> 21.19018 -3783.00154 2074.97976 19.74574 2197.30574 DYNA INTERN> 655.61473 948.48642 0.00000 369.75937 290.25641 DYNA EXTERN> -1846.60208 -3729.11245 0.00000 -2508.68575 0.00000 DYNA PRESS> 0.00000 -1464.87050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485000 UPDECI: Nonbond update at step 1485020 UPDECI: Nonbond update at step 1485040 UPDECI: Nonbond update at step 1485060 UPDECI: Nonbond update at step 1485080 DYNA> 1485100 2970.20000 -3804.77996 2063.65892 -5868.43887 302.45534 DYNA PROP> 20.64952 -3783.29463 2119.05273 21.48533 3201.77156 DYNA INTERN> 647.94925 929.61331 0.00000 361.48435 278.07161 DYNA EXTERN> -1888.53908 -3684.76608 0.00000 -2512.25223 0.00000 DYNA PRESS> 0.00000 -2134.51437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485100 UPDECI: Nonbond update at step 1485120 UPDECI: Nonbond update at step 1485140 UPDECI: Nonbond update at step 1485160 UPDECI: Nonbond update at step 1485180 DYNA> 1485200 2970.40000 -3802.50956 2008.57121 -5811.08077 294.38154 DYNA PROP> 21.03613 -3783.35256 2065.35549 19.15700 539.54504 DYNA INTERN> 636.91849 910.24903 0.00000 402.76179 316.27712 DYNA EXTERN> -1854.33927 -3714.89912 0.00000 -2508.04882 0.00000 DYNA PRESS> 0.00000 -359.69669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1485200 2970.40000 -3802.50956 2008.57121 -5811.08077 294.38154 DYNA PROP> 21.03613 -3782.11851 2065.35549 20.39106 539.54504 DYNA INTERN> 636.91849 910.24903 0.00000 402.76179 316.27712 DYNA EXTERN> -1854.33927 -3714.89912 0.00000 -2508.04882 0.00000 DYNA PRESS> 0.00000 -359.69669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485200 UPDECI: Nonbond update at step 1485220 UPDECI: Nonbond update at step 1485240 UPDECI: Nonbond update at step 1485260 UPDECI: Nonbond update at step 1485280 DYNA> 1485300 2970.60000 -3803.36475 2064.02149 -5867.38624 302.50848 DYNA PROP> 20.80382 -3783.06914 2119.88784 20.29561 2875.10775 DYNA INTERN> 644.78495 941.36808 0.00000 410.55619 283.09413 DYNA EXTERN> -1910.90484 -3720.92813 0.00000 -2515.35662 0.00000 DYNA PRESS> 0.00000 -1916.73850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485300 UPDECI: Nonbond update at step 1485320 UPDECI: Nonbond update at step 1485340 UPDECI: Nonbond update at step 1485360 UPDECI: Nonbond update at step 1485380 DYNA> 1485400 2970.80000 -3804.58613 2076.61110 -5881.19723 304.35365 DYNA PROP> 20.50804 -3783.22007 2131.50673 21.36606 2120.64618 DYNA INTERN> 642.73802 904.75663 0.00000 396.29345 287.85611 DYNA EXTERN> -1914.66433 -3683.54107 0.00000 -2514.63605 0.00000 DYNA PRESS> 0.00000 -1413.76412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1485400 2970.80000 -3804.58613 2076.61110 -5881.19723 304.35365 DYNA PROP> 20.50804 -3776.38311 2131.50673 28.20303 2120.64618 DYNA INTERN> 642.73802 904.75663 0.00000 396.29345 287.85611 DYNA EXTERN> -1914.66433 -3683.54107 0.00000 -2514.63605 0.00000 DYNA PRESS> 0.00000 -1413.76412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485400 UPDECI: Nonbond update at step 1485420 UPDECI: Nonbond update at step 1485440 UPDECI: Nonbond update at step 1485460 UPDECI: Nonbond update at step 1485480 DYNA> 1485500 2971.00000 -3803.08054 2037.25068 -5840.33122 298.58488 DYNA PROP> 20.84954 -3783.30290 2093.42035 19.77764 2409.67125 DYNA INTERN> 662.47284 917.41439 0.00000 386.31745 297.73538 DYNA EXTERN> -1908.68798 -3690.55918 0.00000 -2505.02412 0.00000 DYNA PRESS> 0.00000 -1606.44750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485500 UPDECI: Nonbond update at step 1485520 UPDECI: Nonbond update at step 1485540 UPDECI: Nonbond update at step 1485560 UPDECI: Nonbond update at step 1485580 DYNA> 1485600 2971.20000 -3801.38520 1993.74421 -5795.12941 292.20845 DYNA PROP> 21.49684 -3784.39917 2052.52575 16.98603 2105.92169 DYNA INTERN> 716.80813 908.29378 0.00000 384.42314 319.83065 DYNA EXTERN> -1913.66367 -3695.98104 0.00000 -2514.84040 0.00000 DYNA PRESS> 0.00000 -1403.94779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1485600 2971.20000 -3801.38520 1993.74421 -5795.12941 292.20845 DYNA PROP> 21.49684 -3781.30177 2052.52575 20.08343 2105.92169 DYNA INTERN> 716.80813 908.29378 0.00000 384.42314 319.83065 DYNA EXTERN> -1913.66367 -3695.98104 0.00000 -2514.84040 0.00000 DYNA PRESS> 0.00000 -1403.94779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485600 UPDECI: Nonbond update at step 1485620 UPDECI: Nonbond update at step 1485640 UPDECI: Nonbond update at step 1485660 UPDECI: Nonbond update at step 1485680 DYNA> 1485700 2971.40000 -3802.70715 2002.46103 -5805.16819 293.48601 DYNA PROP> 21.15105 -3784.24694 2060.36292 18.46022 2257.36052 DYNA INTERN> 651.46844 952.40237 0.00000 389.83526 305.85748 DYNA EXTERN> -1911.12777 -3672.81893 0.00000 -2520.78503 0.00000 DYNA PRESS> 0.00000 -1504.90702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485700 UPDECI: Nonbond update at step 1485720 UPDECI: Nonbond update at step 1485740 UPDECI: Nonbond update at step 1485760 UPDECI: Nonbond update at step 1485780 DYNA> 1485800 2971.60000 -3803.31529 2028.81747 -5832.13276 297.34888 DYNA PROP> 21.07940 -3784.24722 2086.34064 19.06807 3416.20298 DYNA INTERN> 663.64902 908.39979 0.00000 393.38374 298.59436 DYNA EXTERN> -1887.22669 -3682.84607 0.00000 -2526.08692 0.00000 DYNA PRESS> 0.00000 -2277.46865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1485800 2971.60000 -3803.31529 2028.81747 -5832.13276 297.34888 DYNA PROP> 21.07940 -3780.32866 2086.34064 22.98663 3416.20298 DYNA INTERN> 663.64902 908.39979 0.00000 393.38374 298.59436 DYNA EXTERN> -1887.22669 -3682.84607 0.00000 -2526.08692 0.00000 DYNA PRESS> 0.00000 -2277.46865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485800 UPDECI: Nonbond update at step 1485820 UPDECI: Nonbond update at step 1485840 UPDECI: Nonbond update at step 1485860 UPDECI: Nonbond update at step 1485880 DYNA> 1485900 2971.80000 -3804.35008 2072.74991 -5877.09998 303.78774 DYNA PROP> 21.17936 -3784.45802 2130.21889 19.89206 4037.74605 DYNA INTERN> 672.92881 949.17150 0.00000 372.83546 284.31732 DYNA EXTERN> -1893.08682 -3730.15505 0.00000 -2533.11121 0.00000 DYNA PRESS> 0.00000 -2691.83070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1485900 UPDECI: Nonbond update at step 1485920 UPDECI: Nonbond update at step 1485940 UPDECI: Nonbond update at step 1485960 UPDECI: Nonbond update at step 1485980 DYNA> 1486000 2972.00000 -3803.76551 2041.52395 -5845.28946 299.21118 DYNA PROP> 21.20991 -3784.48578 2099.19212 19.27973 672.52316 DYNA INTERN> 669.70307 938.70855 0.00000 393.91598 300.67655 DYNA EXTERN> -1885.81290 -3746.72427 0.00000 -2515.75643 0.00000 DYNA PRESS> 0.00000 -448.34878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2972.00000 -3802.78505 2030.45949 -5833.24454 297.58954 AVER PROP> 21.06602 -3783.71201 2087.67228 19.07305 2083.48504 AVER INTERN> 661.58649 930.25041 0.00000 387.46084 299.95027 AVER EXTERN> -1898.60654 -3698.95939 0.00000 -2514.92661 0.00000 AVER PRESS> 0.00000 -1388.99003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2972.00000 1.27125 26.68651 27.50600 3.91125 FLUC PROP> 0.23915 0.49432 26.05967 1.24839 833.96595 FLUC INTERN> 19.75932 19.56729 0.00000 13.08712 12.49741 FLUC EXTERN> 20.81143 25.48614 0.00000 7.58825 0.00000 FLUC PRESS> 0.00000 555.97730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.32044739E-03 -1.32044739E-03 E AT STEP 0 : -3783.0511 -3783.0511 CORR. COEFFICIENT : -0.77111980 -0.77111980 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1486000 2972.00000 -3803.76551 2041.52395 -5845.28946 299.21118 DYNA PROP> 21.20991 -3778.38717 2099.19212 25.37834 672.52316 DYNA INTERN> 669.70307 938.70855 0.00000 393.91598 300.67655 DYNA EXTERN> -1885.81290 -3746.72427 0.00000 -2515.75643 0.00000 DYNA PRESS> 0.00000 -448.34878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486000 UPDECI: Nonbond update at step 1486020 UPDECI: Nonbond update at step 1486040 UPDECI: Nonbond update at step 1486060 UPDECI: Nonbond update at step 1486080 DYNA> 1486100 2972.20000 -3804.14534 2024.67580 -5828.82114 296.74187 DYNA PROP> 20.96842 -3783.79083 2081.51106 20.35451 1461.97709 DYNA INTERN> 675.73695 922.27027 0.00000 355.40289 304.97193 DYNA EXTERN> -1852.62123 -3717.29561 0.00000 -2517.28635 0.00000 DYNA PRESS> 0.00000 -974.65139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486100 UPDECI: Nonbond update at step 1486120 UPDECI: Nonbond update at step 1486140 UPDECI: Nonbond update at step 1486160 UPDECI: Nonbond update at step 1486180 DYNA> 1486200 2972.40000 -3801.55960 2014.54446 -5816.10405 295.25699 DYNA PROP> 21.40747 -3784.08608 2073.54189 17.47351 1593.05675 DYNA INTERN> 680.59920 940.37069 0.00000 377.36146 310.71157 DYNA EXTERN> -1894.80671 -3712.59823 0.00000 -2517.74204 0.00000 DYNA PRESS> 0.00000 -1062.03783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1486200 2972.40000 -3801.55960 2014.54446 -5816.10405 295.25699 DYNA PROP> 21.40747 -3776.71170 2073.54189 24.84789 1593.05675 DYNA INTERN> 680.59920 940.37069 0.00000 377.36146 310.71157 DYNA EXTERN> -1894.80671 -3712.59823 0.00000 -2517.74204 0.00000 DYNA PRESS> 0.00000 -1062.03783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486200 UPDECI: Nonbond update at step 1486220 UPDECI: Nonbond update at step 1486240 UPDECI: Nonbond update at step 1486260 UPDECI: Nonbond update at step 1486280 DYNA> 1486300 2972.60000 -3803.65345 2000.63911 -5804.29256 293.21899 DYNA PROP> 20.86538 -3783.35598 2057.31808 20.29747 1705.50061 DYNA INTERN> 658.87461 970.68072 0.00000 368.69071 308.19270 DYNA EXTERN> -1866.54764 -3733.99024 0.00000 -2510.19342 0.00000 DYNA PRESS> 0.00000 -1137.00041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486300 UPDECI: Nonbond update at step 1486320 UPDECI: Nonbond update at step 1486340 UPDECI: Nonbond update at step 1486360 UPDECI: Nonbond update at step 1486380 DYNA> 1486400 2972.80000 -3803.86353 2077.54477 -5881.40830 304.49049 DYNA PROP> 20.75182 -3782.94577 2133.22151 20.91776 1724.42180 DYNA INTERN> 642.41660 919.05157 0.00000 376.31526 322.95641 DYNA EXTERN> -1881.28897 -3754.31061 0.00000 -2506.54855 0.00000 DYNA PRESS> 0.00000 -1149.61454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1486400 2972.80000 -3803.86353 2077.54477 -5881.40830 304.49049 DYNA PROP> 20.75182 -3787.49491 2133.22151 16.36862 1724.42180 DYNA INTERN> 642.41660 919.05157 0.00000 376.31526 322.95641 DYNA EXTERN> -1881.28897 -3754.31061 0.00000 -2506.54855 0.00000 DYNA PRESS> 0.00000 -1149.61454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486400 UPDECI: Nonbond update at step 1486420 UPDECI: Nonbond update at step 1486440 UPDECI: Nonbond update at step 1486460 UPDECI: Nonbond update at step 1486480 DYNA> 1486500 2973.00000 -3801.96154 2046.73338 -5848.69493 299.97469 DYNA PROP> 20.96546 -3782.17374 2103.05101 19.78780 1594.96677 DYNA INTERN> 652.50175 905.08280 0.00000 387.55670 322.93492 DYNA EXTERN> -1909.29115 -3722.94493 0.00000 -2484.53501 0.00000 DYNA PRESS> 0.00000 -1063.31118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486500 UPDECI: Nonbond update at step 1486520 UPDECI: Nonbond update at step 1486540 UPDECI: Nonbond update at step 1486560 UPDECI: Nonbond update at step 1486580 DYNA> 1486600 2973.20000 -3801.23136 2039.40594 -5840.63730 298.90076 DYNA PROP> 21.04447 -3781.24120 2096.27621 19.99016 2167.78183 DYNA INTERN> 638.99488 918.79116 0.00000 428.42848 314.75799 DYNA EXTERN> -1948.62729 -3711.02525 0.00000 -2481.95727 0.00000 DYNA PRESS> 0.00000 -1445.18789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1486600 2973.20000 -3801.23136 2039.40594 -5840.63730 298.90076 DYNA PROP> 21.04447 -3780.73671 2096.27621 20.49465 2167.78183 DYNA INTERN> 638.99488 918.79116 0.00000 428.42848 314.75799 DYNA EXTERN> -1948.62729 -3711.02525 0.00000 -2481.95727 0.00000 DYNA PRESS> 0.00000 -1445.18789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486600 UPDECI: Nonbond update at step 1486620 UPDECI: Nonbond update at step 1486640 UPDECI: Nonbond update at step 1486660 UPDECI: Nonbond update at step 1486680 DYNA> 1486700 2973.40000 -3799.86841 2037.97321 -5837.84162 298.69077 DYNA PROP> 21.28362 -3781.01322 2096.57812 18.85519 2319.82835 DYNA INTERN> 692.94224 897.07265 0.00000 406.08258 304.12060 DYNA EXTERN> -1932.26214 -3724.26831 0.00000 -2481.52926 0.00000 DYNA PRESS> 0.00000 -1546.55223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486700 UPDECI: Nonbond update at step 1486720 UPDECI: Nonbond update at step 1486740 UPDECI: Nonbond update at step 1486760 UPDECI: Nonbond update at step 1486780 DYNA> 1486800 2973.60000 -3801.62393 2021.15175 -5822.77568 296.22537 DYNA PROP> 21.19520 -3782.13154 2079.44544 19.49239 2038.93909 DYNA INTERN> 663.47716 969.61835 0.00000 400.57237 282.78995 DYNA EXTERN> -1922.40486 -3713.34245 0.00000 -2503.48621 0.00000 DYNA PRESS> 0.00000 -1359.29272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1486800 2973.60000 -3801.62393 2021.15175 -5822.77568 296.22537 DYNA PROP> 21.19520 -3785.25121 2079.44544 16.37272 2038.93909 DYNA INTERN> 663.47716 969.61835 0.00000 400.57237 282.78995 DYNA EXTERN> -1922.40486 -3713.34245 0.00000 -2503.48621 0.00000 DYNA PRESS> 0.00000 -1359.29272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486800 UPDECI: Nonbond update at step 1486820 UPDECI: Nonbond update at step 1486840 UPDECI: Nonbond update at step 1486860 UPDECI: Nonbond update at step 1486880 DYNA> 1486900 2973.80000 -3802.28809 2016.98036 -5819.26845 295.61401 DYNA PROP> 21.03021 -3782.37776 2074.30860 19.91033 3429.87677 DYNA INTERN> 673.28428 917.02325 0.00000 393.28690 311.65894 DYNA EXTERN> -1889.69655 -3710.19051 0.00000 -2514.63476 0.00000 DYNA PRESS> 0.00000 -2286.58451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1486900 UPDECI: Nonbond update at step 1486920 UPDECI: Nonbond update at step 1486940 UPDECI: Nonbond update at step 1486960 UPDECI: Nonbond update at step 1486980 DYNA> 1487000 2974.00000 -3801.00000 2056.33658 -5857.33658 301.38216 DYNA PROP> 21.29110 -3783.11825 2115.60037 17.88175 1104.48404 DYNA INTERN> 682.04723 923.53847 0.00000 386.46692 308.81422 DYNA EXTERN> -1885.98057 -3747.50779 0.00000 -2524.71505 0.00000 DYNA PRESS> 0.00000 -736.32269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2974.00000 -3801.90205 2044.86167 -5846.76372 299.70036 AVER PROP> 21.12023 -3782.67804 2102.54025 19.22402 2046.53067 AVER INTERN> 660.58711 938.18610 0.00000 387.00238 303.60431 AVER EXTERN> -1913.18472 -3718.08092 0.00000 -2504.87799 0.00000 AVER PRESS> 0.00000 -1364.35378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2974.00000 1.52810 24.56661 25.33997 3.60055 FLUC PROP> 0.22157 1.11596 23.86299 1.20191 883.22889 FLUC INTERN> 18.56603 19.43648 0.00000 16.27206 12.47888 FLUC EXTERN> 27.24441 16.04288 0.00000 15.60030 0.00000 FLUC PRESS> 0.00000 588.81926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.85606083E-03 2.85606083E-03 E AT STEP 0 : -3784.1075 -3784.1075 CORR. COEFFICIENT : 0.73880440 0.73880440 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1487000 2974.00000 -3801.00000 2056.33658 -5857.33658 301.38216 DYNA PROP> 21.29110 -3777.25891 2115.60037 23.74109 1104.48404 DYNA INTERN> 682.04723 923.53847 0.00000 386.46692 308.81422 DYNA EXTERN> -1885.98057 -3747.50779 0.00000 -2524.71505 0.00000 DYNA PRESS> 0.00000 -736.32269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487000 UPDECI: Nonbond update at step 1487020 UPDECI: Nonbond update at step 1487040 UPDECI: Nonbond update at step 1487060 UPDECI: Nonbond update at step 1487080 DYNA> 1487100 2974.20000 -3799.84593 1977.47659 -5777.32252 289.82423 DYNA PROP> 21.26065 -3782.77309 2036.58540 17.07284 2184.58100 DYNA INTERN> 668.39052 961.44886 0.00000 382.58107 314.73494 DYNA EXTERN> -1904.48999 -3682.55411 0.00000 -2517.43382 0.00000 DYNA PRESS> 0.00000 -1456.38733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487100 UPDECI: Nonbond update at step 1487120 UPDECI: Nonbond update at step 1487140 UPDECI: Nonbond update at step 1487160 UPDECI: Nonbond update at step 1487180 DYNA> 1487200 2974.40000 -3801.44955 2022.60067 -5824.05022 296.43773 DYNA PROP> 21.05954 -3783.04680 2080.21357 18.40275 2749.09339 DYNA INTERN> 664.91144 953.43031 0.00000 385.15086 313.22998 DYNA EXTERN> -1899.93073 -3716.91063 0.00000 -2523.93146 0.00000 DYNA PRESS> 0.00000 -1832.72893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1487200 2974.40000 -3801.44955 2022.60067 -5824.05022 296.43773 DYNA PROP> 21.05954 -3782.52347 2080.21357 18.92608 2749.09339 DYNA INTERN> 664.91144 953.43031 0.00000 385.15086 313.22998 DYNA EXTERN> -1899.93073 -3716.91063 0.00000 -2523.93146 0.00000 DYNA PRESS> 0.00000 -1832.72893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487200 UPDECI: Nonbond update at step 1487220 UPDECI: Nonbond update at step 1487240 UPDECI: Nonbond update at step 1487260 UPDECI: Nonbond update at step 1487280 DYNA> 1487300 2974.60000 -3803.40296 2053.93210 -5857.33506 301.02975 DYNA PROP> 20.67187 -3782.58109 2109.55372 20.82187 1661.50745 DYNA INTERN> 641.71961 947.73855 0.00000 384.16382 292.84798 DYNA EXTERN> -1916.64175 -3704.96807 0.00000 -2502.19518 0.00000 DYNA PRESS> 0.00000 -1107.67164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487300 UPDECI: Nonbond update at step 1487320 UPDECI: Nonbond update at step 1487340 UPDECI: Nonbond update at step 1487360 UPDECI: Nonbond update at step 1487380 DYNA> 1487400 2974.80000 -3801.20524 2015.98128 -5817.18652 295.46758 DYNA PROP> 20.95024 -3782.25058 2073.45080 18.95466 1937.90485 DYNA INTERN> 673.38285 925.66996 0.00000 389.95792 313.75155 DYNA EXTERN> -1915.10683 -3716.44049 0.00000 -2488.40147 0.00000 DYNA PRESS> 0.00000 -1291.93656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1487400 2974.80000 -3801.20524 2015.98128 -5817.18652 295.46758 DYNA PROP> 20.95024 -3784.33822 2073.45080 16.86702 1937.90485 DYNA INTERN> 673.38285 925.66996 0.00000 389.95792 313.75155 DYNA EXTERN> -1915.10683 -3716.44049 0.00000 -2488.40147 0.00000 DYNA PRESS> 0.00000 -1291.93656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487400 UPDECI: Nonbond update at step 1487420 UPDECI: Nonbond update at step 1487440 UPDECI: Nonbond update at step 1487460 UPDECI: Nonbond update at step 1487480 DYNA> 1487500 2975.00000 -3800.74901 2062.78079 -5863.52980 302.32664 DYNA PROP> 21.06390 -3781.45623 2119.97821 19.29279 783.74923 DYNA INTERN> 668.40315 909.84778 0.00000 366.60294 299.87104 DYNA EXTERN> -1914.74028 -3695.20570 0.00000 -2498.30874 0.00000 DYNA PRESS> 0.00000 -522.49949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487500 UPDECI: Nonbond update at step 1487520 UPDECI: Nonbond update at step 1487540 UPDECI: Nonbond update at step 1487560 UPDECI: Nonbond update at step 1487580 DYNA> 1487600 2975.20000 -3800.19450 2033.68296 -5833.87746 298.06198 DYNA PROP> 21.22201 -3782.02418 2091.97709 18.17032 2226.04168 DYNA INTERN> 673.58688 929.26229 0.00000 382.49475 295.43764 DYNA EXTERN> -1917.93699 -3686.08521 0.00000 -2510.63680 0.00000 DYNA PRESS> 0.00000 -1484.02778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1487600 2975.20000 -3800.19450 2033.68296 -5833.87746 298.06198 DYNA PROP> 21.22201 -3787.44144 2091.97709 12.75306 2226.04168 DYNA INTERN> 673.58688 929.26229 0.00000 382.49475 295.43764 DYNA EXTERN> -1917.93699 -3686.08521 0.00000 -2510.63680 0.00000 DYNA PRESS> 0.00000 -1484.02778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487600 UPDECI: Nonbond update at step 1487620 UPDECI: Nonbond update at step 1487640 UPDECI: Nonbond update at step 1487660 UPDECI: Nonbond update at step 1487680 DYNA> 1487700 2975.40000 -3801.40435 2050.67050 -5852.07485 300.55172 DYNA PROP> 21.05164 -3781.95607 2108.04060 19.44828 2356.67601 DYNA INTERN> 654.54912 938.01578 0.00000 382.67292 297.53225 DYNA EXTERN> -1886.77005 -3738.17794 0.00000 -2499.89694 0.00000 DYNA PRESS> 0.00000 -1571.11734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487700 UPDECI: Nonbond update at step 1487720 UPDECI: Nonbond update at step 1487740 UPDECI: Nonbond update at step 1487760 UPDECI: Nonbond update at step 1487780 DYNA> 1487800 2975.60000 -3801.49723 2056.30266 -5857.79989 301.37719 DYNA PROP> 20.74346 -3782.47174 2112.73067 19.02549 390.11185 DYNA INTERN> 619.29900 988.77520 0.00000 371.74014 288.22918 DYNA EXTERN> -1899.16068 -3723.80107 0.00000 -2502.88165 0.00000 DYNA PRESS> 0.00000 -260.07457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1487800 2975.60000 -3801.49723 2056.30266 -5857.79989 301.37719 DYNA PROP> 20.74346 -3790.24280 2112.73067 11.25443 390.11185 DYNA INTERN> 619.29900 988.77520 0.00000 371.74014 288.22918 DYNA EXTERN> -1899.16068 -3723.80107 0.00000 -2502.88165 0.00000 DYNA PRESS> 0.00000 -260.07457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487800 UPDECI: Nonbond update at step 1487820 UPDECI: Nonbond update at step 1487840 UPDECI: Nonbond update at step 1487860 UPDECI: Nonbond update at step 1487880 DYNA> 1487900 2975.80000 -3802.63475 2053.66049 -5856.29524 300.98994 DYNA PROP> 20.77964 -3783.04267 2109.58877 19.59207 2649.24204 DYNA INTERN> 638.54501 945.83651 0.00000 364.54686 304.57827 DYNA EXTERN> -1925.51438 -3669.19914 0.00000 -2515.08838 0.00000 DYNA PRESS> 0.00000 -1766.16136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1487900 UPDECI: Nonbond update at step 1487920 UPDECI: Nonbond update at step 1487940 UPDECI: Nonbond update at step 1487960 UPDECI: Nonbond update at step 1487980 DYNA> 1488000 2976.00000 -3800.43700 2018.87710 -5819.31410 295.89200 DYNA PROP> 21.28067 -3783.57167 2077.07913 16.86533 1933.13514 DYNA INTERN> 678.96084 967.00325 0.00000 356.39870 316.29293 DYNA EXTERN> -1917.65706 -3696.11110 0.00000 -2524.20167 0.00000 DYNA PRESS> 0.00000 -1288.75676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2976.00000 -3801.51511 2039.08592 -5840.60102 298.85385 AVER PROP> 21.01516 -3782.44603 2096.29883 19.06908 2112.25198 AVER INTERN> 659.83588 936.31344 0.00000 382.30047 302.09378 AVER EXTERN> -1908.29295 -3703.09684 0.00000 -2509.75481 0.00000 AVER PRESS> 0.00000 -1408.16799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2976.00000 1.20918 23.95919 24.58486 3.51152 FLUC PROP> 0.22570 0.59530 23.38079 1.17600 764.59517 FLUC INTERN> 18.16004 19.78870 0.00000 11.99735 11.62685 FLUC EXTERN> 19.69918 17.04146 0.00000 10.42126 0.00000 FLUC PRESS> 0.00000 509.73011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.36151637E-04 5.36151637E-04 E AT STEP 0 : -3782.7144 -3782.7144 CORR. COEFFICIENT : 0.25999249 0.25999249 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1488000 2976.00000 -3800.43700 2018.87710 -5819.31410 295.89200 DYNA PROP> 21.28067 -3783.22056 2077.07913 17.21644 1933.13514 DYNA INTERN> 678.96084 967.00325 0.00000 356.39870 316.29293 DYNA EXTERN> -1917.65706 -3696.11110 0.00000 -2524.20167 0.00000 DYNA PRESS> 0.00000 -1288.75676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488000 UPDECI: Nonbond update at step 1488020 UPDECI: Nonbond update at step 1488040 UPDECI: Nonbond update at step 1488060 UPDECI: Nonbond update at step 1488080 DYNA> 1488100 2976.20000 -3802.30506 2041.58747 -5843.89253 299.22049 DYNA PROP> 20.97857 -3783.73601 2098.63760 18.56905 841.34906 DYNA INTERN> 643.41486 936.99720 0.00000 382.43200 304.32591 DYNA EXTERN> -1896.25318 -3696.44252 0.00000 -2518.36680 0.00000 DYNA PRESS> 0.00000 -560.89937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488100 UPDECI: Nonbond update at step 1488120 UPDECI: Nonbond update at step 1488140 UPDECI: Nonbond update at step 1488160 UPDECI: Nonbond update at step 1488180 DYNA> 1488200 2976.40000 -3802.83270 2049.65845 -5852.49114 300.40339 DYNA PROP> 20.86868 -3784.13200 2106.54690 18.70070 1899.33432 DYNA INTERN> 642.78068 951.23345 0.00000 383.60251 303.60491 DYNA EXTERN> -1912.37776 -3708.75318 0.00000 -2512.58175 0.00000 DYNA PRESS> 0.00000 -1266.22288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1488200 2976.40000 -3802.83270 2049.65845 -5852.49114 300.40339 DYNA PROP> 20.86868 -3788.33439 2106.54690 14.49831 1899.33432 DYNA INTERN> 642.78068 951.23345 0.00000 383.60251 303.60491 DYNA EXTERN> -1912.37776 -3708.75318 0.00000 -2512.58175 0.00000 DYNA PRESS> 0.00000 -1266.22288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488200 UPDECI: Nonbond update at step 1488220 UPDECI: Nonbond update at step 1488240 UPDECI: Nonbond update at step 1488260 UPDECI: Nonbond update at step 1488280 DYNA> 1488300 2976.60000 -3802.72707 2058.96208 -5861.68915 301.76696 DYNA PROP> 20.62699 -3782.36306 2114.18828 20.36401 2050.75887 DYNA INTERN> 646.21019 937.53139 0.00000 367.48144 309.40573 DYNA EXTERN> -1882.80860 -3741.39698 0.00000 -2498.11231 0.00000 DYNA PRESS> 0.00000 -1367.17258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488300 UPDECI: Nonbond update at step 1488320 UPDECI: Nonbond update at step 1488340 UPDECI: Nonbond update at step 1488360 UPDECI: Nonbond update at step 1488380 DYNA> 1488400 2976.80000 -3800.99709 2021.65501 -5822.65209 296.29913 DYNA PROP> 21.22655 -3783.03550 2079.50325 17.96158 2941.49985 DYNA INTERN> 666.66683 925.61981 0.00000 396.75311 313.42667 DYNA EXTERN> -1928.70945 -3680.59986 0.00000 -2515.80920 0.00000 DYNA PRESS> 0.00000 -1960.99990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1488400 2976.80000 -3800.99709 2021.65501 -5822.65209 296.29913 DYNA PROP> 21.22655 -3785.51856 2079.50325 15.47853 2941.49985 DYNA INTERN> 666.66683 925.61981 0.00000 396.75311 313.42667 DYNA EXTERN> -1928.70945 -3680.59986 0.00000 -2515.80920 0.00000 DYNA PRESS> 0.00000 -1960.99990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488400 UPDECI: Nonbond update at step 1488420 UPDECI: Nonbond update at step 1488440 UPDECI: Nonbond update at step 1488460 UPDECI: Nonbond update at step 1488480 DYNA> 1488500 2977.00000 -3800.09014 2021.88300 -5821.97313 296.33255 DYNA PROP> 21.16154 -3782.36557 2080.45515 17.72456 1206.24521 DYNA INTERN> 661.04954 940.29512 0.00000 402.27302 299.16391 DYNA EXTERN> -1898.72818 -3709.08601 0.00000 -2516.94053 0.00000 DYNA PRESS> 0.00000 -804.16348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488500 UPDECI: Nonbond update at step 1488520 UPDECI: Nonbond update at step 1488540 UPDECI: Nonbond update at step 1488560 UPDECI: Nonbond update at step 1488580 DYNA> 1488600 2977.20000 -3801.71150 2045.31244 -5847.02394 299.76643 DYNA PROP> 20.80200 -3782.54596 2102.64381 19.16554 2159.86851 DYNA INTERN> 617.16399 947.27230 0.00000 365.61623 298.09621 DYNA EXTERN> -1861.89874 -3693.61148 0.00000 -2519.66246 0.00000 DYNA PRESS> 0.00000 -1439.91234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1488600 2977.20000 -3801.71150 2045.31244 -5847.02394 299.76643 DYNA PROP> 20.80200 -3777.94938 2102.64381 23.76212 2159.86851 DYNA INTERN> 617.16399 947.27230 0.00000 365.61623 298.09621 DYNA EXTERN> -1861.89874 -3693.61148 0.00000 -2519.66246 0.00000 DYNA PRESS> 0.00000 -1439.91234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488600 UPDECI: Nonbond update at step 1488620 UPDECI: Nonbond update at step 1488640 UPDECI: Nonbond update at step 1488660 UPDECI: Nonbond update at step 1488680 DYNA> 1488700 2977.40000 -3801.30802 2035.06915 -5836.37717 298.26515 DYNA PROP> 21.23030 -3782.97843 2093.04844 18.32959 2845.86277 DYNA INTERN> 690.82026 937.02323 0.00000 350.91182 288.46536 DYNA EXTERN> -1900.55023 -3674.90594 0.00000 -2528.14166 0.00000 DYNA PRESS> 0.00000 -1897.24184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488700 UPDECI: Nonbond update at step 1488720 UPDECI: Nonbond update at step 1488740 UPDECI: Nonbond update at step 1488760 UPDECI: Nonbond update at step 1488780 DYNA> 1488800 2977.60000 -3803.02567 2011.12734 -5814.15300 294.75617 DYNA PROP> 20.93678 -3783.67905 2068.49786 19.34661 2156.34360 DYNA INTERN> 661.64022 952.02072 0.00000 386.68993 296.50084 DYNA EXTERN> -1888.02372 -3685.01480 0.00000 -2537.96619 0.00000 DYNA PRESS> 0.00000 -1437.56240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1488800 2977.60000 -3803.02567 2011.12734 -5814.15300 294.75617 DYNA PROP> 20.93678 -3782.86716 2068.49786 20.15850 2156.34360 DYNA INTERN> 661.64022 952.02072 0.00000 386.68993 296.50084 DYNA EXTERN> -1888.02372 -3685.01480 0.00000 -2537.96619 0.00000 DYNA PRESS> 0.00000 -1437.56240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488800 UPDECI: Nonbond update at step 1488820 UPDECI: Nonbond update at step 1488840 UPDECI: Nonbond update at step 1488860 UPDECI: Nonbond update at step 1488880 DYNA> 1488900 2977.80000 -3802.88315 2025.01672 -5827.89987 296.79184 DYNA PROP> 21.31313 -3783.59616 2083.14287 19.28699 3805.57916 DYNA INTERN> 689.35505 947.53599 0.00000 375.07194 280.07622 DYNA EXTERN> -1892.02995 -3685.25069 0.00000 -2542.65842 0.00000 DYNA PRESS> 0.00000 -2537.05277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1488900 UPDECI: Nonbond update at step 1488920 UPDECI: Nonbond update at step 1488940 UPDECI: Nonbond update at step 1488960 UPDECI: Nonbond update at step 1488980 DYNA> 1489000 2978.00000 -3801.75596 2019.16073 -5820.91669 295.93357 DYNA PROP> 21.42613 -3783.16224 2078.18912 18.59372 1490.29963 DYNA INTERN> 682.24123 923.79795 0.00000 375.94402 321.95414 DYNA EXTERN> -1877.60123 -3703.89162 0.00000 -2543.36117 0.00000 DYNA PRESS> 0.00000 -993.53309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2978.00000 -3802.21031 2035.02757 -5837.23788 298.25905 AVER PROP> 21.07457 -3783.14253 2092.22787 19.06778 2162.55879 AVER INTERN> 664.07602 935.91283 0.00000 379.17142 302.51241 AVER EXTERN> -1893.05523 -3703.98656 0.00000 -2521.86876 0.00000 AVER PRESS> 0.00000 -1441.70586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2978.00000 1.21137 25.60786 26.20080 3.75316 FLUC PROP> 0.24075 0.51231 24.85535 1.19793 715.19380 FLUC INTERN> 18.56449 20.66658 0.00000 14.22584 11.34355 FLUC EXTERN> 21.49974 21.52929 0.00000 13.37266 0.00000 FLUC PRESS> 0.00000 476.79587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.24733096E-05 3.24733096E-05 E AT STEP 0 : -3783.1588 -3783.1588 CORR. COEFFICIENT : 1.82978631E-02 1.82978631E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1489000 2978.00000 -3801.75596 2019.16073 -5820.91669 295.93357 DYNA PROP> 21.42613 -3781.71669 2078.18912 20.03927 1490.29963 DYNA INTERN> 682.24123 923.79795 0.00000 375.94402 321.95414 DYNA EXTERN> -1877.60123 -3703.89162 0.00000 -2543.36117 0.00000 DYNA PRESS> 0.00000 -993.53309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489000 UPDECI: Nonbond update at step 1489020 UPDECI: Nonbond update at step 1489040 UPDECI: Nonbond update at step 1489060 UPDECI: Nonbond update at step 1489080 DYNA> 1489100 2978.20000 -3801.13364 2057.68466 -5858.81830 301.57974 DYNA PROP> 21.27148 -3782.35186 2116.26935 18.78178 1340.35664 DYNA INTERN> 683.96270 905.86143 0.00000 388.96266 279.64282 DYNA EXTERN> -1889.48455 -3687.32707 0.00000 -2540.43628 0.00000 DYNA PRESS> 0.00000 -893.57109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489100 UPDECI: Nonbond update at step 1489120 UPDECI: Nonbond update at step 1489140 UPDECI: Nonbond update at step 1489160 UPDECI: Nonbond update at step 1489180 DYNA> 1489200 2978.40000 -3801.55532 2034.27846 -5835.83378 298.14926 DYNA PROP> 21.48946 -3782.16988 2092.63705 19.38544 3018.47304 DYNA INTERN> 705.77466 928.43965 0.00000 372.56307 292.74372 DYNA EXTERN> -1878.24864 -3715.61261 0.00000 -2541.49364 0.00000 DYNA PRESS> 0.00000 -2012.31536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1489200 2978.40000 -3801.55532 2034.27846 -5835.83378 298.14926 DYNA PROP> 21.48946 -3779.15458 2092.63705 22.40075 3018.47304 DYNA INTERN> 705.77466 928.43965 0.00000 372.56307 292.74372 DYNA EXTERN> -1878.24864 -3715.61261 0.00000 -2541.49364 0.00000 DYNA PRESS> 0.00000 -2012.31536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489200 UPDECI: Nonbond update at step 1489220 UPDECI: Nonbond update at step 1489240 UPDECI: Nonbond update at step 1489260 UPDECI: Nonbond update at step 1489280 DYNA> 1489300 2978.60000 -3799.16900 2001.19862 -5800.36763 293.30099 DYNA PROP> 21.66601 -3781.40538 2061.77649 17.76362 2583.14011 DYNA INTERN> 688.66422 966.39511 0.00000 400.31707 297.36619 DYNA EXTERN> -1906.75227 -3712.95610 0.00000 -2533.40184 0.00000 DYNA PRESS> 0.00000 -1722.09341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489300 UPDECI: Nonbond update at step 1489320 UPDECI: Nonbond update at step 1489340 UPDECI: Nonbond update at step 1489360 UPDECI: Nonbond update at step 1489380 DYNA> 1489400 2978.80000 -3796.92675 2010.55801 -5807.48476 294.67273 DYNA PROP> 21.69964 -3779.89570 2071.01049 17.03105 1415.42307 DYNA INTERN> 698.91201 958.68703 0.00000 399.55250 291.85794 DYNA EXTERN> -1904.83526 -3757.70182 0.00000 -2493.95716 0.00000 DYNA PRESS> 0.00000 -943.61538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1489400 2978.80000 -3796.92675 2010.55801 -5807.48476 294.67273 DYNA PROP> 21.69964 -3772.30221 2071.01049 24.62454 1415.42307 DYNA INTERN> 698.91201 958.68703 0.00000 399.55250 291.85794 DYNA EXTERN> -1904.83526 -3757.70182 0.00000 -2493.95716 0.00000 DYNA PRESS> 0.00000 -943.61538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489400 UPDECI: Nonbond update at step 1489420 UPDECI: Nonbond update at step 1489440 UPDECI: Nonbond update at step 1489460 UPDECI: Nonbond update at step 1489480 DYNA> 1489500 2979.00000 -3796.89923 2001.82063 -5798.71987 293.39216 DYNA PROP> 21.57945 -3779.11491 2061.41332 17.78432 1985.52891 DYNA INTERN> 702.23383 960.55094 0.00000 389.39628 300.31799 DYNA EXTERN> -1896.38581 -3766.27453 0.00000 -2488.55858 0.00000 DYNA PRESS> 0.00000 -1323.68594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489500 UPDECI: Nonbond update at step 1489520 UPDECI: Nonbond update at step 1489540 UPDECI: Nonbond update at step 1489560 UPDECI: Nonbond update at step 1489580 DYNA> 1489600 2979.20000 -3799.91150 2098.67508 -5898.58658 307.58740 DYNA PROP> 20.81360 -3779.40807 2155.29369 20.50343 198.97580 DYNA INTERN> 646.41313 925.90206 0.00000 371.13296 291.51712 DYNA EXTERN> -1868.46227 -3778.87907 0.00000 -2486.21050 0.00000 DYNA PRESS> 0.00000 -132.65054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1489600 2979.20000 -3799.91150 2098.67508 -5898.58658 307.58740 DYNA PROP> 20.81360 -3790.56957 2155.29369 9.34193 198.97580 DYNA INTERN> 646.41313 925.90206 0.00000 371.13296 291.51712 DYNA EXTERN> -1868.46227 -3778.87907 0.00000 -2486.21050 0.00000 DYNA PRESS> 0.00000 -132.65054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489600 UPDECI: Nonbond update at step 1489620 UPDECI: Nonbond update at step 1489640 UPDECI: Nonbond update at step 1489660 UPDECI: Nonbond update at step 1489680 DYNA> 1489700 2979.40000 -3801.82923 2103.16729 -5904.99652 308.24579 DYNA PROP> 20.69555 -3780.15432 2159.35455 21.67490 3154.46509 DYNA INTERN> 649.19764 907.27386 0.00000 380.52755 287.66665 DYNA EXTERN> -1931.99185 -3688.96645 0.00000 -2508.70391 0.00000 DYNA PRESS> 0.00000 -2102.97673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489700 UPDECI: Nonbond update at step 1489720 UPDECI: Nonbond update at step 1489740 UPDECI: Nonbond update at step 1489760 UPDECI: Nonbond update at step 1489780 DYNA> 1489800 2979.60000 -3798.93093 2013.05373 -5811.98466 295.03851 DYNA PROP> 21.36191 -3780.60563 2072.15983 18.32531 549.74043 DYNA INTERN> 653.72578 951.01896 0.00000 406.02076 308.38201 DYNA EXTERN> -1874.53191 -3744.92833 0.00000 -2511.67193 0.00000 DYNA PRESS> 0.00000 -366.49362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1489800 2979.60000 -3798.93093 2013.05373 -5811.98466 295.03851 DYNA PROP> 21.36191 -3781.82774 2072.15983 17.10319 549.74043 DYNA INTERN> 653.72578 951.01896 0.00000 406.02076 308.38201 DYNA EXTERN> -1874.53191 -3744.92833 0.00000 -2511.67193 0.00000 DYNA PRESS> 0.00000 -366.49362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489800 UPDECI: Nonbond update at step 1489820 UPDECI: Nonbond update at step 1489840 UPDECI: Nonbond update at step 1489860 UPDECI: Nonbond update at step 1489880 DYNA> 1489900 2979.80000 -3800.12673 2032.94467 -5833.07139 297.95378 DYNA PROP> 21.18777 -3780.81462 2091.01072 19.31211 2803.71504 DYNA INTERN> 645.52273 944.76400 0.00000 395.70550 306.08285 DYNA EXTERN> -1885.37918 -3728.07675 0.00000 -2511.69054 0.00000 DYNA PRESS> 0.00000 -1869.14336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1489900 UPDECI: Nonbond update at step 1489920 UPDECI: Nonbond update at step 1489940 UPDECI: Nonbond update at step 1489960 UPDECI: Nonbond update at step 1489980 DYNA> 1490000 2980.00000 -3800.45903 2040.32589 -5840.78492 299.03559 DYNA PROP> 21.15703 -3780.89827 2098.21285 19.56076 2303.56346 DYNA INTERN> 649.44285 955.93345 0.00000 389.15316 311.18121 DYNA EXTERN> -1900.94091 -3720.48215 0.00000 -2525.07251 0.00000 DYNA PRESS> 0.00000 -1535.70898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2980.00000 -3800.09216 2043.30592 -5843.39809 299.47235 AVER PROP> 21.22218 -3780.65485 2101.61876 19.43732 2046.53261 AVER INTERN> 669.00859 942.26404 0.00000 385.62245 297.67394 AVER EXTERN> -1888.27601 -3733.12927 0.00000 -2516.56182 0.00000 AVER PRESS> 0.00000 -1364.35507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2980.00000 1.65881 25.94682 26.49986 3.80283 FLUC PROP> 0.24345 1.11989 25.16415 1.30927 758.59996 FLUC INTERN> 17.88192 19.63945 0.00000 12.28676 14.58958 FLUC EXTERN> 20.58037 24.89780 0.00000 19.35336 0.00000 FLUC PRESS> 0.00000 505.73331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.06396773E-03 2.06396773E-03 E AT STEP 0 : -3781.6879 -3781.6879 CORR. COEFFICIENT : 0.53203012 0.53203012 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1490000 2980.00000 -3800.45903 2040.32589 -5840.78492 299.03559 DYNA PROP> 21.15703 -3781.53684 2098.21285 18.92219 2303.56346 DYNA INTERN> 649.44285 955.93345 0.00000 389.15316 311.18121 DYNA EXTERN> -1900.94091 -3720.48215 0.00000 -2525.07251 0.00000 DYNA PRESS> 0.00000 -1535.70898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490000 UPDECI: Nonbond update at step 1490020 UPDECI: Nonbond update at step 1490040 UPDECI: Nonbond update at step 1490060 UPDECI: Nonbond update at step 1490080 DYNA> 1490100 2980.20000 -3801.18073 2081.17360 -5882.35434 305.02234 DYNA PROP> 20.99495 -3780.79358 2138.16725 20.38715 614.58065 DYNA INTERN> 675.31941 930.62305 0.00000 361.26155 279.13118 DYNA EXTERN> -1885.59338 -3718.46030 0.00000 -2524.63583 0.00000 DYNA PRESS> 0.00000 -409.72043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490100 UPDECI: Nonbond update at step 1490120 UPDECI: Nonbond update at step 1490140 UPDECI: Nonbond update at step 1490160 UPDECI: Nonbond update at step 1490180 DYNA> 1490200 2980.40000 -3799.26740 2013.57434 -5812.84174 295.11481 DYNA PROP> 21.20720 -3780.54187 2072.40101 18.72553 2152.19589 DYNA INTERN> 652.78022 943.21895 0.00000 392.52689 289.61951 DYNA EXTERN> -1873.11298 -3682.10588 0.00000 -2535.76845 0.00000 DYNA PRESS> 0.00000 -1434.79726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1490200 2980.40000 -3799.26740 2013.57434 -5812.84174 295.11481 DYNA PROP> 21.20720 -3775.24290 2072.40101 24.02450 2152.19589 DYNA INTERN> 652.78022 943.21895 0.00000 392.52689 289.61951 DYNA EXTERN> -1873.11298 -3682.10588 0.00000 -2535.76845 0.00000 DYNA PRESS> 0.00000 -1434.79726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490200 UPDECI: Nonbond update at step 1490220 UPDECI: Nonbond update at step 1490240 UPDECI: Nonbond update at step 1490260 UPDECI: Nonbond update at step 1490280 DYNA> 1490300 2980.60000 -3800.62887 2054.81139 -5855.44026 301.15862 DYNA PROP> 21.16637 -3780.94427 2112.86724 19.68460 4000.69028 DYNA INTERN> 669.43424 906.44930 0.00000 398.31146 285.66194 DYNA EXTERN> -1896.93862 -3680.09654 0.00000 -2538.26204 0.00000 DYNA PRESS> 0.00000 -2667.12685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490300 UPDECI: Nonbond update at step 1490320 UPDECI: Nonbond update at step 1490340 UPDECI: Nonbond update at step 1490360 UPDECI: Nonbond update at step 1490380 DYNA> 1490400 2980.80000 -3801.22455 2047.06606 -5848.29062 300.02345 DYNA PROP> 21.05410 -3780.79496 2104.63167 20.42959 2476.42062 DYNA INTERN> 662.30411 947.39073 0.00000 384.83828 292.62830 DYNA EXTERN> -1888.56128 -3713.28177 0.00000 -2533.60899 0.00000 DYNA PRESS> 0.00000 -1650.94708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1490400 2980.80000 -3801.22455 2047.06606 -5848.29062 300.02345 DYNA PROP> 21.05410 -3785.12279 2104.63167 16.10176 2476.42062 DYNA INTERN> 662.30411 947.39073 0.00000 384.83828 292.62830 DYNA EXTERN> -1888.56128 -3713.28177 0.00000 -2533.60899 0.00000 DYNA PRESS> 0.00000 -1650.94708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490400 UPDECI: Nonbond update at step 1490420 UPDECI: Nonbond update at step 1490440 UPDECI: Nonbond update at step 1490460 UPDECI: Nonbond update at step 1490480 DYNA> 1490500 2981.00000 -3799.47685 2059.94795 -5859.42480 301.91145 DYNA PROP> 21.41121 -3780.66820 2118.69623 18.80864 883.60202 DYNA INTERN> 669.43905 945.45193 0.00000 409.60032 269.34804 DYNA EXTERN> -1927.44434 -3701.27996 0.00000 -2524.53985 0.00000 DYNA PRESS> 0.00000 -589.06801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490500 UPDECI: Nonbond update at step 1490520 UPDECI: Nonbond update at step 1490540 UPDECI: Nonbond update at step 1490560 UPDECI: Nonbond update at step 1490580 DYNA> 1490600 2981.20000 -3801.42484 2034.87344 -5836.29828 298.23646 DYNA PROP> 20.98171 -3779.84601 2091.29464 21.57883 1864.29074 DYNA INTERN> 672.31360 928.93082 0.00000 376.58632 290.05831 DYNA EXTERN> -1845.70870 -3739.50147 0.00000 -2518.97715 0.00000 DYNA PRESS> 0.00000 -1242.86049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1490600 2981.20000 -3801.42484 2034.87344 -5836.29828 298.23646 DYNA PROP> 20.98171 -3786.46940 2091.29464 14.95543 1864.29074 DYNA INTERN> 672.31360 928.93082 0.00000 376.58632 290.05831 DYNA EXTERN> -1845.70870 -3739.50147 0.00000 -2518.97715 0.00000 DYNA PRESS> 0.00000 -1242.86049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490600 UPDECI: Nonbond update at step 1490620 UPDECI: Nonbond update at step 1490640 UPDECI: Nonbond update at step 1490660 UPDECI: Nonbond update at step 1490680 DYNA> 1490700 2981.40000 -3798.38896 2021.38191 -5819.77087 296.25911 DYNA PROP> 21.33618 -3779.77020 2080.27174 18.61876 2154.70506 DYNA INTERN> 662.52849 925.43835 0.00000 400.88289 299.95355 DYNA EXTERN> -1868.53583 -3705.46849 0.00000 -2534.56983 0.00000 DYNA PRESS> 0.00000 -1436.47004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490700 UPDECI: Nonbond update at step 1490720 UPDECI: Nonbond update at step 1490740 UPDECI: Nonbond update at step 1490760 UPDECI: Nonbond update at step 1490780 DYNA> 1490800 2981.60000 -3800.24079 2078.46875 -5878.70954 304.62591 DYNA PROP> 20.80254 -3779.03075 2135.17055 21.21004 1860.22939 DYNA INTERN> 636.36047 923.86884 0.00000 399.41441 290.96296 DYNA EXTERN> -1876.98830 -3737.31564 0.00000 -2515.01227 0.00000 DYNA PRESS> 0.00000 -1240.15292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1490800 2981.60000 -3800.24079 2078.46875 -5878.70954 304.62591 DYNA PROP> 20.80254 -3787.49455 2135.17055 12.74624 1860.22939 DYNA INTERN> 636.36047 923.86884 0.00000 399.41441 290.96296 DYNA EXTERN> -1876.98830 -3737.31564 0.00000 -2515.01227 0.00000 DYNA PRESS> 0.00000 -1240.15292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490800 UPDECI: Nonbond update at step 1490820 UPDECI: Nonbond update at step 1490840 UPDECI: Nonbond update at step 1490860 UPDECI: Nonbond update at step 1490880 DYNA> 1490900 2981.80000 -3798.19365 2020.27054 -5818.46419 296.09622 DYNA PROP> 21.17926 -3779.29334 2078.63289 18.90031 2933.45390 DYNA INTERN> 674.43324 926.80198 0.00000 417.66137 291.00261 DYNA EXTERN> -1887.82374 -3724.71599 0.00000 -2515.82367 0.00000 DYNA PRESS> 0.00000 -1955.63593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1490900 UPDECI: Nonbond update at step 1490920 UPDECI: Nonbond update at step 1490940 UPDECI: Nonbond update at step 1490960 UPDECI: Nonbond update at step 1490980 DYNA> 1491000 2982.00000 -3798.56117 2076.44807 -5875.00924 304.32975 DYNA PROP> 21.38809 -3779.43690 2134.51469 19.12427 2066.09108 DYNA INTERN> 669.17269 925.10212 0.00000 388.35191 278.43675 DYNA EXTERN> -1896.50956 -3714.84205 0.00000 -2524.72111 0.00000 DYNA PRESS> 0.00000 -1377.39405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2982.00000 -3799.54347 2035.39907 -5834.94254 298.31350 AVER PROP> 21.23713 -3780.14139 2093.60929 19.40207 2118.94124 AVER INTERN> 666.12210 938.67214 0.00000 386.92330 294.76480 AVER EXTERN> -1881.19952 -3714.40763 0.00000 -2525.81772 0.00000 AVER PRESS> 0.00000 -1412.62749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2982.00000 1.26716 25.42551 26.17365 3.72643 FLUC PROP> 0.22279 0.69379 24.80155 1.15508 762.70390 FLUC INTERN> 18.07300 20.43139 0.00000 15.12594 13.18577 FLUC EXTERN> 19.49772 18.46803 0.00000 8.07848 0.00000 FLUC PRESS> 0.00000 508.46927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.05920979E-03 2.05920979E-03 E AT STEP 0 : -3781.1720 -3781.1720 CORR. COEFFICIENT : 0.85680776 0.85680776 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1491000 2982.00000 -3798.56117 2076.44807 -5875.00924 304.32975 DYNA PROP> 21.38809 -3781.50172 2134.51469 17.05945 2066.09108 DYNA INTERN> 669.17269 925.10212 0.00000 388.35191 278.43675 DYNA EXTERN> -1896.50956 -3714.84205 0.00000 -2524.72111 0.00000 DYNA PRESS> 0.00000 -1377.39405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491000 UPDECI: Nonbond update at step 1491020 UPDECI: Nonbond update at step 1491040 UPDECI: Nonbond update at step 1491060 UPDECI: Nonbond update at step 1491080 DYNA> 1491100 2982.20000 -3798.36073 2071.02109 -5869.38182 303.53436 DYNA PROP> 21.28150 -3778.90694 2129.21997 19.45380 3516.47981 DYNA INTERN> 682.06369 917.44033 0.00000 391.52192 287.51950 DYNA EXTERN> -1891.98025 -3742.41106 0.00000 -2513.53594 0.00000 DYNA PRESS> 0.00000 -2344.31987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491100 UPDECI: Nonbond update at step 1491120 UPDECI: Nonbond update at step 1491140 UPDECI: Nonbond update at step 1491160 UPDECI: Nonbond update at step 1491180 DYNA> 1491200 2982.40000 -3797.96519 2026.36678 -5824.33197 296.98970 DYNA PROP> 21.03904 -3778.42975 2084.00259 19.53544 1666.76221 DYNA INTERN> 640.48146 971.50406 0.00000 394.73216 294.25688 DYNA EXTERN> -1887.56920 -3722.45282 0.00000 -2515.28451 0.00000 DYNA PRESS> 0.00000 -1111.17481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1491200 2982.40000 -3797.96519 2026.36678 -5824.33197 296.98970 DYNA PROP> 21.03904 -3782.29861 2084.00259 15.66658 1666.76221 DYNA INTERN> 640.48146 971.50406 0.00000 394.73216 294.25688 DYNA EXTERN> -1887.56920 -3722.45282 0.00000 -2515.28451 0.00000 DYNA PRESS> 0.00000 -1111.17481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491200 UPDECI: Nonbond update at step 1491220 UPDECI: Nonbond update at step 1491240 UPDECI: Nonbond update at step 1491260 UPDECI: Nonbond update at step 1491280 DYNA> 1491300 2982.60000 -3799.24277 2067.75034 -5866.99311 303.05499 DYNA PROP> 20.65952 -3778.14645 2123.24706 21.09631 828.78071 DYNA INTERN> 651.06969 906.39594 0.00000 398.64306 301.63404 DYNA EXTERN> -1885.28546 -3740.04447 0.00000 -2499.40590 0.00000 DYNA PRESS> 0.00000 -552.52047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491300 UPDECI: Nonbond update at step 1491320 UPDECI: Nonbond update at step 1491340 UPDECI: Nonbond update at step 1491360 UPDECI: Nonbond update at step 1491380 DYNA> 1491400 2982.80000 -3798.22624 2059.57718 -5857.80342 301.85711 DYNA PROP> 20.90265 -3778.56793 2116.91805 19.65831 2732.73241 DYNA INTERN> 640.16977 913.42780 0.00000 405.06500 315.77726 DYNA EXTERN> -1903.04834 -3719.47184 0.00000 -2509.72306 0.00000 DYNA PRESS> 0.00000 -1821.82161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1491400 2982.80000 -3798.22624 2059.57718 -5857.80342 301.85711 DYNA PROP> 20.90265 -3776.61627 2116.91805 21.60997 2732.73241 DYNA INTERN> 640.16977 913.42780 0.00000 405.06500 315.77726 DYNA EXTERN> -1903.04834 -3719.47184 0.00000 -2509.72306 0.00000 DYNA PRESS> 0.00000 -1821.82161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491400 UPDECI: Nonbond update at step 1491420 UPDECI: Nonbond update at step 1491440 UPDECI: Nonbond update at step 1491460 UPDECI: Nonbond update at step 1491480 DYNA> 1491500 2983.00000 -3798.10948 2016.90072 -5815.01020 295.60233 DYNA PROP> 21.27039 -3779.11519 2074.68431 18.99429 2008.74260 DYNA INTERN> 653.62769 936.44064 0.00000 387.44567 295.31973 DYNA EXTERN> -1852.75220 -3723.41270 0.00000 -2511.67903 0.00000 DYNA PRESS> 0.00000 -1339.16173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491500 UPDECI: Nonbond update at step 1491520 UPDECI: Nonbond update at step 1491540 UPDECI: Nonbond update at step 1491560 UPDECI: Nonbond update at step 1491580 DYNA> 1491600 2983.20000 -3798.00293 1999.90795 -5797.91088 293.11183 DYNA PROP> 21.09094 -3779.26962 2058.06155 18.73331 2525.36336 DYNA INTERN> 674.21525 953.02772 0.00000 401.19697 309.72764 DYNA EXTERN> -1899.21165 -3705.95938 0.00000 -2530.90744 0.00000 DYNA PRESS> 0.00000 -1683.57557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1491600 2983.20000 -3798.00293 1999.90795 -5797.91088 293.11183 DYNA PROP> 21.09094 -3784.25461 2058.06155 13.74833 2525.36336 DYNA INTERN> 674.21525 953.02772 0.00000 401.19697 309.72764 DYNA EXTERN> -1899.21165 -3705.95938 0.00000 -2530.90744 0.00000 DYNA PRESS> 0.00000 -1683.57557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491600 UPDECI: Nonbond update at step 1491620 UPDECI: Nonbond update at step 1491640 UPDECI: Nonbond update at step 1491660 UPDECI: Nonbond update at step 1491680 DYNA> 1491700 2983.40000 -3797.95711 2042.49106 -5840.44817 299.35292 DYNA PROP> 21.11329 -3778.75710 2100.48280 19.20001 2477.03113 DYNA INTERN> 695.84262 904.56397 0.00000 379.57412 296.44765 DYNA EXTERN> -1877.32020 -3720.08613 0.00000 -2519.47020 0.00000 DYNA PRESS> 0.00000 -1651.35409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491700 UPDECI: Nonbond update at step 1491720 UPDECI: Nonbond update at step 1491740 UPDECI: Nonbond update at step 1491760 UPDECI: Nonbond update at step 1491780 DYNA> 1491800 2983.60000 -3797.86186 2030.84752 -5828.70938 297.64641 DYNA PROP> 21.19734 -3778.39878 2088.88777 19.46308 1138.93046 DYNA INTERN> 643.92747 938.73979 0.00000 371.31754 316.89845 DYNA EXTERN> -1888.98534 -3687.05533 0.00000 -2523.55197 0.00000 DYNA PRESS> 0.00000 -759.28698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1491800 2983.60000 -3797.86186 2030.84752 -5828.70938 297.64641 DYNA PROP> 21.19734 -3778.58051 2088.88777 19.28135 1138.93046 DYNA INTERN> 643.92747 938.73979 0.00000 371.31754 316.89845 DYNA EXTERN> -1888.98534 -3687.05533 0.00000 -2523.55197 0.00000 DYNA PRESS> 0.00000 -759.28698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491800 UPDECI: Nonbond update at step 1491820 UPDECI: Nonbond update at step 1491840 UPDECI: Nonbond update at step 1491860 UPDECI: Nonbond update at step 1491880 DYNA> 1491900 2983.80000 -3798.78459 2071.70568 -5870.49028 303.63469 DYNA PROP> 20.93251 -3778.49252 2129.23491 20.29208 1285.91074 DYNA INTERN> 624.38516 936.92811 0.00000 377.80765 319.54085 DYNA EXTERN> -1876.57060 -3745.09871 0.00000 -2507.48273 0.00000 DYNA PRESS> 0.00000 -857.27383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1491900 UPDECI: Nonbond update at step 1491920 UPDECI: Nonbond update at step 1491940 UPDECI: Nonbond update at step 1491960 UPDECI: Nonbond update at step 1491980 DYNA> 1492000 2984.00000 -3798.67664 1988.17197 -5786.84862 291.39177 DYNA PROP> 21.57982 -3779.49284 2047.02823 19.18381 3086.65361 DYNA INTERN> 716.07175 940.53594 0.00000 382.61019 291.25101 DYNA EXTERN> -1912.00791 -3676.39976 0.00000 -2528.90984 0.00000 DYNA PRESS> 0.00000 -2057.76907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2984.00000 -3798.06175 2035.10277 -5833.16452 298.27007 AVER PROP> 21.16449 -3778.74813 2093.03584 19.31362 2011.09063 AVER INTERN> 661.09082 936.48899 0.00000 388.34716 306.46192 AVER EXTERN> -1885.55459 -3722.90029 0.00000 -2517.09854 0.00000 AVER PRESS> 0.00000 -1340.72709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2984.00000 1.06394 24.24097 24.81829 3.55282 FLUC PROP> 0.21435 0.39112 23.67668 1.08371 757.89238 FLUC INTERN> 17.51709 19.77963 0.00000 13.17362 11.48945 FLUC EXTERN> 17.64335 18.43936 0.00000 7.88070 0.00000 FLUC PRESS> 0.00000 505.26158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.01970399E-05 3.01970399E-05 E AT STEP 0 : -3778.7632 -3778.7632 CORR. COEFFICIENT : 2.22876672E-02 2.22876672E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1492000 2984.00000 -3798.67664 1988.17197 -5786.84862 291.39177 DYNA PROP> 21.57982 -3772.89750 2047.02823 25.77915 3086.65361 DYNA INTERN> 716.07175 940.53594 0.00000 382.61019 291.25101 DYNA EXTERN> -1912.00791 -3676.39976 0.00000 -2528.90984 0.00000 DYNA PRESS> 0.00000 -2057.76907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492000 UPDECI: Nonbond update at step 1492020 UPDECI: Nonbond update at step 1492040 UPDECI: Nonbond update at step 1492060 UPDECI: Nonbond update at step 1492080 DYNA> 1492100 2984.20000 -3799.14367 2043.17042 -5842.31410 299.45249 DYNA PROP> 21.45173 -3779.91552 2102.44030 19.22816 3455.87499 DYNA INTERN> 693.78637 926.47028 0.00000 358.08762 314.12339 DYNA EXTERN> -1915.36942 -3683.10580 0.00000 -2536.30654 0.00000 DYNA PRESS> 0.00000 -2303.91666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492100 UPDECI: Nonbond update at step 1492120 UPDECI: Nonbond update at step 1492140 UPDECI: Nonbond update at step 1492160 UPDECI: Nonbond update at step 1492180 DYNA> 1492200 2984.40000 -3800.77524 2032.64904 -5833.42428 297.91045 DYNA PROP> 21.21692 -3779.90634 2090.62917 20.86890 2266.08296 DYNA INTERN> 650.11801 946.52287 0.00000 407.01101 296.77503 DYNA EXTERN> -1900.04602 -3702.39743 0.00000 -2531.40776 0.00000 DYNA PRESS> 0.00000 -1510.72197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1492200 2984.40000 -3800.77524 2032.64904 -5833.42428 297.91045 DYNA PROP> 21.21692 -3783.43439 2090.62917 17.34085 2266.08296 DYNA INTERN> 650.11801 946.52287 0.00000 407.01101 296.77503 DYNA EXTERN> -1900.04602 -3702.39743 0.00000 -2531.40776 0.00000 DYNA PRESS> 0.00000 -1510.72197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492200 UPDECI: Nonbond update at step 1492220 UPDECI: Nonbond update at step 1492240 UPDECI: Nonbond update at step 1492260 UPDECI: Nonbond update at step 1492280 DYNA> 1492300 2984.60000 -3796.94131 1996.04710 -5792.98842 292.54597 DYNA PROP> 21.93688 -3779.86925 2057.10880 17.07206 2496.91842 DYNA INTERN> 695.73571 915.06878 0.00000 408.41991 295.57327 DYNA EXTERN> -1850.82902 -3730.83288 0.00000 -2526.12417 0.00000 DYNA PRESS> 0.00000 -1664.61228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492300 UPDECI: Nonbond update at step 1492320 UPDECI: Nonbond update at step 1492340 UPDECI: Nonbond update at step 1492360 UPDECI: Nonbond update at step 1492380 DYNA> 1492400 2984.80000 -3799.35099 2035.89246 -5835.24345 298.38581 DYNA PROP> 21.34463 -3779.74578 2094.97791 19.60521 2082.90616 DYNA INTERN> 669.79193 942.47930 0.00000 391.23627 308.91073 DYNA EXTERN> -1906.84246 -3696.12756 0.00000 -2544.69165 0.00000 DYNA PRESS> 0.00000 -1388.60411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1492400 2984.80000 -3799.35099 2035.89246 -5835.24345 298.38581 DYNA PROP> 21.34463 -3779.68521 2094.97791 19.66578 2082.90616 DYNA INTERN> 669.79193 942.47930 0.00000 391.23627 308.91073 DYNA EXTERN> -1906.84246 -3696.12756 0.00000 -2544.69165 0.00000 DYNA PRESS> 0.00000 -1388.60411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492400 UPDECI: Nonbond update at step 1492420 UPDECI: Nonbond update at step 1492440 UPDECI: Nonbond update at step 1492460 UPDECI: Nonbond update at step 1492480 DYNA> 1492500 2985.00000 -3799.76032 2051.66509 -5851.42541 300.69749 DYNA PROP> 21.31502 -3779.59399 2110.16529 20.16633 1883.44548 DYNA INTERN> 656.73240 933.06937 0.00000 388.91824 301.09570 DYNA EXTERN> -1883.41072 -3720.96559 0.00000 -2526.86481 0.00000 DYNA PRESS> 0.00000 -1255.63032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492500 UPDECI: Nonbond update at step 1492520 UPDECI: Nonbond update at step 1492540 UPDECI: Nonbond update at step 1492560 UPDECI: Nonbond update at step 1492580 DYNA> 1492600 2985.20000 -3798.73117 2026.27215 -5825.00332 296.97584 DYNA PROP> 21.24041 -3778.70557 2084.93741 20.02560 1840.54316 DYNA INTERN> 651.92390 921.43408 0.00000 374.81609 309.81329 DYNA EXTERN> -1873.33296 -3686.85297 0.00000 -2522.80475 0.00000 DYNA PRESS> 0.00000 -1227.02877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1492600 2985.20000 -3798.73117 2026.27215 -5825.00332 296.97584 DYNA PROP> 21.24041 -3779.50756 2084.93741 19.22361 1840.54316 DYNA INTERN> 651.92390 921.43408 0.00000 374.81609 309.81329 DYNA EXTERN> -1873.33296 -3686.85297 0.00000 -2522.80475 0.00000 DYNA PRESS> 0.00000 -1227.02877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492600 UPDECI: Nonbond update at step 1492620 UPDECI: Nonbond update at step 1492640 UPDECI: Nonbond update at step 1492660 UPDECI: Nonbond update at step 1492680 DYNA> 1492700 2985.40000 -3796.81108 2007.89912 -5804.71020 294.28303 DYNA PROP> 21.41964 -3778.56484 2067.91730 18.24625 773.74141 DYNA INTERN> 661.24596 985.86892 0.00000 377.81999 294.45497 DYNA EXTERN> -1903.83762 -3688.61532 0.00000 -2531.64709 0.00000 DYNA PRESS> 0.00000 -515.82760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492700 UPDECI: Nonbond update at step 1492720 UPDECI: Nonbond update at step 1492740 UPDECI: Nonbond update at step 1492760 UPDECI: Nonbond update at step 1492780 DYNA> 1492800 2985.60000 -3795.90557 1985.52269 -5781.42826 291.00349 DYNA PROP> 21.86199 -3778.69671 2046.41647 17.20886 2498.80547 DYNA INTERN> 686.37506 946.61551 0.00000 385.96452 306.62848 DYNA EXTERN> -1878.38657 -3702.83420 0.00000 -2525.79107 0.00000 DYNA PRESS> 0.00000 -1665.87031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1492800 2985.60000 -3795.90557 1985.52269 -5781.42826 291.00349 DYNA PROP> 21.86199 -3771.81832 2046.41647 24.08725 2498.80547 DYNA INTERN> 686.37506 946.61551 0.00000 385.96452 306.62848 DYNA EXTERN> -1878.38657 -3702.83420 0.00000 -2525.79107 0.00000 DYNA PRESS> 0.00000 -1665.87031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492800 UPDECI: Nonbond update at step 1492820 UPDECI: Nonbond update at step 1492840 UPDECI: Nonbond update at step 1492860 UPDECI: Nonbond update at step 1492880 DYNA> 1492900 2985.80000 -3796.78274 2029.83453 -5826.61727 297.49795 DYNA PROP> 21.25203 -3777.64124 2088.73500 19.14150 1452.54193 DYNA INTERN> 644.71218 940.36322 0.00000 383.42288 310.03661 DYNA EXTERN> -1857.15621 -3722.70012 0.00000 -2525.29584 0.00000 DYNA PRESS> 0.00000 -968.36129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1492900 UPDECI: Nonbond update at step 1492920 UPDECI: Nonbond update at step 1492940 UPDECI: Nonbond update at step 1492960 UPDECI: Nonbond update at step 1492980 DYNA> 1493000 2986.00000 -3796.41868 2010.45774 -5806.87642 294.65803 DYNA PROP> 21.28842 -3777.99397 2069.73321 18.42471 1600.82894 DYNA INTERN> 654.17448 951.88474 0.00000 362.48247 328.08117 DYNA EXTERN> -1863.47869 -3716.77513 0.00000 -2523.24545 0.00000 DYNA PRESS> 0.00000 -1067.21929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2986.00000 -3798.68945 2034.77768 -5833.46714 298.22243 AVER PROP> 21.33110 -3779.08648 2093.59269 19.60297 2236.64007 AVER INTERN> 666.72096 938.44823 0.00000 381.81515 300.47874 AVER EXTERN> -1879.14893 -3710.85366 0.00000 -2530.92763 0.00000 AVER PRESS> 0.00000 -1491.09338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2986.00000 1.41065 26.50807 27.28806 3.88509 FLUC PROP> 0.24208 0.73819 25.82451 1.28675 888.30410 FLUC INTERN> 19.42232 20.90446 0.00000 14.60641 11.75539 FLUC EXTERN> 16.60131 15.70540 0.00000 6.85261 0.00000 FLUC PRESS> 0.00000 592.20273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.18327902E-03 2.18327902E-03 E AT STEP 0 : -3780.1792 -3780.1792 CORR. COEFFICIENT : 0.85379073 0.85379073 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1493000 2986.00000 -3796.41868 2010.45774 -5806.87642 294.65803 DYNA PROP> 21.28842 -3773.91574 2069.73321 22.50294 1600.82894 DYNA INTERN> 654.17448 951.88474 0.00000 362.48247 328.08117 DYNA EXTERN> -1863.47869 -3716.77513 0.00000 -2523.24545 0.00000 DYNA PRESS> 0.00000 -1067.21929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493000 UPDECI: Nonbond update at step 1493020 UPDECI: Nonbond update at step 1493040 UPDECI: Nonbond update at step 1493060 UPDECI: Nonbond update at step 1493080 DYNA> 1493100 2986.20000 -3797.96745 2054.01984 -5851.98730 301.04261 DYNA PROP> 21.01590 -3777.44064 2111.69273 20.52682 3191.71223 DYNA INTERN> 636.35347 954.25266 0.00000 384.10545 310.24424 DYNA EXTERN> -1866.04366 -3763.58382 0.00000 -2507.31563 0.00000 DYNA PRESS> 0.00000 -2127.80816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493100 UPDECI: Nonbond update at step 1493120 UPDECI: Nonbond update at step 1493140 UPDECI: Nonbond update at step 1493160 UPDECI: Nonbond update at step 1493180 DYNA> 1493200 2986.40000 -3794.29476 2053.89011 -5848.18487 301.02360 DYNA PROP> 21.32213 -3776.17261 2112.98331 18.12215 864.64319 DYNA INTERN> 646.96984 973.07450 0.00000 371.20754 291.15732 DYNA EXTERN> -1874.71406 -3754.27010 0.00000 -2501.60991 0.00000 DYNA PRESS> 0.00000 -576.42879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1493200 2986.40000 -3794.29476 2053.89011 -5848.18487 301.02360 DYNA PROP> 21.32213 -3774.07866 2112.98331 20.21609 864.64319 DYNA INTERN> 646.96984 973.07450 0.00000 371.20754 291.15732 DYNA EXTERN> -1874.71406 -3754.27010 0.00000 -2501.60991 0.00000 DYNA PRESS> 0.00000 -576.42879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493200 UPDECI: Nonbond update at step 1493220 UPDECI: Nonbond update at step 1493240 UPDECI: Nonbond update at step 1493260 UPDECI: Nonbond update at step 1493280 DYNA> 1493300 2986.60000 -3795.39325 2001.10667 -5796.49992 293.28751 DYNA PROP> 21.22264 -3776.64294 2060.14233 18.75031 832.50220 DYNA INTERN> 658.50428 959.85379 0.00000 386.60522 307.53398 DYNA EXTERN> -1906.57763 -3681.62272 0.00000 -2520.79685 0.00000 DYNA PRESS> 0.00000 -555.00147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493300 UPDECI: Nonbond update at step 1493320 UPDECI: Nonbond update at step 1493340 UPDECI: Nonbond update at step 1493360 UPDECI: Nonbond update at step 1493380 DYNA> 1493400 2986.80000 -3798.63912 2065.80811 -5864.44723 302.77033 DYNA PROP> 20.99737 -3778.05341 2123.37422 20.58570 2101.79127 DYNA INTERN> 641.34650 944.02979 0.00000 370.69001 308.07412 DYNA EXTERN> -1882.82347 -3726.03036 0.00000 -2519.73383 0.00000 DYNA PRESS> 0.00000 -1401.19418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1493400 2986.80000 -3798.63912 2065.80811 -5864.44723 302.77033 DYNA PROP> 20.99737 -3777.71168 2123.37422 20.92744 2101.79127 DYNA INTERN> 641.34650 944.02979 0.00000 370.69001 308.07412 DYNA EXTERN> -1882.82347 -3726.03036 0.00000 -2519.73383 0.00000 DYNA PRESS> 0.00000 -1401.19418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493400 UPDECI: Nonbond update at step 1493420 UPDECI: Nonbond update at step 1493440 UPDECI: Nonbond update at step 1493460 UPDECI: Nonbond update at step 1493480 DYNA> 1493500 2987.00000 -3799.12368 2058.51248 -5857.63616 301.70106 DYNA PROP> 20.83833 -3779.25321 2116.86985 19.87047 1835.14750 DYNA INTERN> 607.51449 960.85985 0.00000 389.37583 321.13343 DYNA EXTERN> -1871.91196 -3734.56551 0.00000 -2530.04230 0.00000 DYNA PRESS> 0.00000 -1223.43167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493500 UPDECI: Nonbond update at step 1493520 UPDECI: Nonbond update at step 1493540 UPDECI: Nonbond update at step 1493560 UPDECI: Nonbond update at step 1493580 DYNA> 1493600 2987.20000 -3796.85499 1957.13550 -5753.99050 286.84298 DYNA PROP> 21.59525 -3778.99754 2016.82924 17.85745 3102.63426 DYNA INTERN> 714.53537 932.67551 0.00000 420.51756 291.01958 DYNA EXTERN> -1856.46518 -3716.08836 0.00000 -2540.18497 0.00000 DYNA PRESS> 0.00000 -2068.42284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1493600 2987.20000 -3796.85499 1957.13550 -5753.99050 286.84298 DYNA PROP> 21.59525 -3772.69613 2016.82924 24.15886 3102.63426 DYNA INTERN> 714.53537 932.67551 0.00000 420.51756 291.01958 DYNA EXTERN> -1856.46518 -3716.08836 0.00000 -2540.18497 0.00000 DYNA PRESS> 0.00000 -2068.42284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493600 UPDECI: Nonbond update at step 1493620 UPDECI: Nonbond update at step 1493640 UPDECI: Nonbond update at step 1493660 UPDECI: Nonbond update at step 1493680 DYNA> 1493700 2987.40000 -3799.05562 2072.37314 -5871.42876 303.73252 DYNA PROP> 20.77554 -3777.45938 2128.85049 21.59624 2228.22982 DYNA INTERN> 638.61301 914.50544 0.00000 376.57510 302.01951 DYNA EXTERN> -1898.96935 -3672.97377 0.00000 -2531.19871 0.00000 DYNA PRESS> 0.00000 -1485.48655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493700 UPDECI: Nonbond update at step 1493720 UPDECI: Nonbond update at step 1493740 UPDECI: Nonbond update at step 1493760 UPDECI: Nonbond update at step 1493780 DYNA> 1493800 2987.60000 -3796.80306 2040.84953 -5837.65259 299.11233 DYNA PROP> 21.32691 -3777.73145 2099.36261 19.07160 2016.21455 DYNA INTERN> 667.19641 920.42201 0.00000 374.43884 308.50253 DYNA EXTERN> -1872.43115 -3693.38114 0.00000 -2542.40008 0.00000 DYNA PRESS> 0.00000 -1344.14303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1493800 2987.60000 -3796.80306 2040.84953 -5837.65259 299.11233 DYNA PROP> 21.32691 -3773.41040 2099.36261 23.39266 2016.21455 DYNA INTERN> 667.19641 920.42201 0.00000 374.43884 308.50253 DYNA EXTERN> -1872.43115 -3693.38114 0.00000 -2542.40008 0.00000 DYNA PRESS> 0.00000 -1344.14303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493800 UPDECI: Nonbond update at step 1493820 UPDECI: Nonbond update at step 1493840 UPDECI: Nonbond update at step 1493860 UPDECI: Nonbond update at step 1493880 DYNA> 1493900 2987.80000 -3797.74438 2043.48615 -5841.23053 299.49876 DYNA PROP> 20.91339 -3777.75378 2100.79531 19.99060 2335.37056 DYNA INTERN> 642.48243 973.74833 0.00000 390.59549 301.00939 DYNA EXTERN> -1887.85530 -3731.96024 0.00000 -2529.25063 0.00000 DYNA PRESS> 0.00000 -1556.91370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1493900 UPDECI: Nonbond update at step 1493920 UPDECI: Nonbond update at step 1493940 UPDECI: Nonbond update at step 1493960 UPDECI: Nonbond update at step 1493980 DYNA> 1494000 2988.00000 -3796.68036 2012.52903 -5809.20939 294.96161 DYNA PROP> 21.14750 -3777.45498 2070.82815 19.22538 2266.51595 DYNA INTERN> 649.88146 937.78309 0.00000 396.59741 299.26951 DYNA EXTERN> -1839.94959 -3722.20839 0.00000 -2530.58289 0.00000 DYNA PRESS> 0.00000 -1511.01063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2988.00000 -3797.15692 2037.39771 -5834.55463 298.60643 AVER PROP> 21.21102 -3777.71437 2095.73075 19.44255 2020.14574 AVER INTERN> 660.93815 937.94211 0.00000 382.09083 306.26389 AVER EXTERN> -1877.33494 -3719.38342 0.00000 -2525.07126 0.00000 AVER PRESS> 0.00000 -1346.76383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2988.00000 1.44400 26.39513 26.91997 3.86854 FLUC PROP> 0.23178 0.87610 25.72410 1.22279 751.12583 FLUC INTERN> 18.43650 20.96562 0.00000 11.14627 11.82291 FLUC EXTERN> 16.72003 25.07063 0.00000 11.95558 0.00000 FLUC PRESS> 0.00000 500.75055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.29472623E-04 -9.29472623E-04 E AT STEP 0 : -3777.2492 -3777.2492 CORR. COEFFICIENT : -0.30626070 -0.30626070 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1494000 2988.00000 -3796.68036 2012.52903 -5809.20939 294.96161 DYNA PROP> 21.14750 -3781.12322 2070.82815 15.55714 2266.51595 DYNA INTERN> 649.88146 937.78309 0.00000 396.59741 299.26951 DYNA EXTERN> -1839.94959 -3722.20839 0.00000 -2530.58289 0.00000 DYNA PRESS> 0.00000 -1511.01063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494000 UPDECI: Nonbond update at step 1494020 UPDECI: Nonbond update at step 1494040 UPDECI: Nonbond update at step 1494060 UPDECI: Nonbond update at step 1494080 DYNA> 1494100 2988.20000 -3795.95165 2010.65110 -5806.60275 294.68637 DYNA PROP> 21.30521 -3777.78613 2069.71605 18.16552 1234.15659 DYNA INTERN> 642.45335 969.02421 0.00000 382.48418 306.66187 DYNA EXTERN> -1868.21245 -3700.56648 0.00000 -2538.44744 0.00000 DYNA PRESS> 0.00000 -822.77106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494100 UPDECI: Nonbond update at step 1494120 UPDECI: Nonbond update at step 1494140 UPDECI: Nonbond update at step 1494160 UPDECI: Nonbond update at step 1494180 DYNA> 1494200 2988.40000 -3796.77366 2030.54675 -5827.32041 297.60233 DYNA PROP> 21.16611 -3778.00487 2089.17438 18.76879 1107.52724 DYNA INTERN> 672.53702 946.88846 0.00000 365.47685 282.64059 DYNA EXTERN> -1843.09265 -3721.97524 0.00000 -2529.79544 0.00000 DYNA PRESS> 0.00000 -738.35149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1494200 2988.40000 -3796.77366 2030.54675 -5827.32041 297.60233 DYNA PROP> 21.16611 -3771.94671 2089.17438 24.82695 1107.52724 DYNA INTERN> 672.53702 946.88846 0.00000 365.47685 282.64059 DYNA EXTERN> -1843.09265 -3721.97524 0.00000 -2529.79544 0.00000 DYNA PRESS> 0.00000 -738.35149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494200 UPDECI: Nonbond update at step 1494220 UPDECI: Nonbond update at step 1494240 UPDECI: Nonbond update at step 1494260 UPDECI: Nonbond update at step 1494280 DYNA> 1494300 2988.60000 -3795.28740 2017.37809 -5812.66549 295.67230 DYNA PROP> 21.70628 -3777.37297 2076.92419 17.91443 2334.43112 DYNA INTERN> 682.17237 947.94646 0.00000 376.33461 309.87797 DYNA EXTERN> -1903.35914 -3699.08693 0.00000 -2526.55083 0.00000 DYNA PRESS> 0.00000 -1556.28741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494300 UPDECI: Nonbond update at step 1494320 UPDECI: Nonbond update at step 1494340 UPDECI: Nonbond update at step 1494360 UPDECI: Nonbond update at step 1494380 DYNA> 1494400 2988.80000 -3796.33133 2033.01205 -5829.34338 297.96365 DYNA PROP> 21.34898 -3777.54169 2091.46991 18.78964 1031.48341 DYNA INTERN> 665.58338 912.38678 0.00000 390.92422 312.76925 DYNA EXTERN> -1858.99434 -3721.56260 0.00000 -2530.45007 0.00000 DYNA PRESS> 0.00000 -687.65561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1494400 2988.80000 -3796.33133 2033.01205 -5829.34338 297.96365 DYNA PROP> 21.34898 -3787.69632 2091.46991 8.63500 1031.48341 DYNA INTERN> 665.58338 912.38678 0.00000 390.92422 312.76925 DYNA EXTERN> -1858.99434 -3721.56260 0.00000 -2530.45007 0.00000 DYNA PRESS> 0.00000 -687.65561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494400 UPDECI: Nonbond update at step 1494420 UPDECI: Nonbond update at step 1494440 UPDECI: Nonbond update at step 1494460 UPDECI: Nonbond update at step 1494480 DYNA> 1494500 2989.00000 -3796.87487 2046.81977 -5843.69464 299.98735 DYNA PROP> 21.15366 -3777.77240 2104.88487 19.10247 2594.20807 DYNA INTERN> 640.14344 967.58254 0.00000 371.51162 310.61584 DYNA EXTERN> -1860.72957 -3733.25813 0.00000 -2539.56037 0.00000 DYNA PRESS> 0.00000 -1729.47205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494500 UPDECI: Nonbond update at step 1494520 UPDECI: Nonbond update at step 1494540 UPDECI: Nonbond update at step 1494560 UPDECI: Nonbond update at step 1494580 DYNA> 1494600 2989.20000 -3796.53588 2036.16588 -5832.70176 298.42589 DYNA PROP> 21.10104 -3776.59136 2093.88047 19.94452 3237.86739 DYNA INTERN> 674.53642 910.84722 0.00000 388.92379 321.82742 DYNA EXTERN> -1868.07373 -3716.85208 0.00000 -2543.91080 0.00000 DYNA PRESS> 0.00000 -2158.57826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1494600 2989.20000 -3796.53588 2036.16588 -5832.70176 298.42589 DYNA PROP> 21.10104 -3774.14635 2093.88047 22.38954 3237.86739 DYNA INTERN> 674.53642 910.84722 0.00000 388.92379 321.82742 DYNA EXTERN> -1868.07373 -3716.85208 0.00000 -2543.91080 0.00000 DYNA PRESS> 0.00000 -2158.57826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494600 UPDECI: Nonbond update at step 1494620 UPDECI: Nonbond update at step 1494640 UPDECI: Nonbond update at step 1494660 UPDECI: Nonbond update at step 1494680 DYNA> 1494700 2989.40000 -3795.59046 2040.29285 -5835.88331 299.03075 DYNA PROP> 20.91206 -3775.80132 2097.71066 19.78914 1070.52220 DYNA INTERN> 633.67299 963.30607 0.00000 365.13961 322.45025 DYNA EXTERN> -1855.76880 -3741.53151 0.00000 -2523.15192 0.00000 DYNA PRESS> 0.00000 -713.68147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494700 UPDECI: Nonbond update at step 1494720 UPDECI: Nonbond update at step 1494740 UPDECI: Nonbond update at step 1494760 UPDECI: Nonbond update at step 1494780 DYNA> 1494800 2989.60000 -3794.12473 2091.30829 -5885.43302 306.50770 DYNA PROP> 21.06289 -3775.30269 2149.70215 18.82204 2403.76532 DYNA INTERN> 662.70053 922.72086 0.00000 360.21459 281.67728 DYNA EXTERN> -1883.96034 -3712.42887 0.00000 -2516.35707 0.00000 DYNA PRESS> 0.00000 -1602.51021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1494800 2989.60000 -3794.12473 2091.30829 -5885.43302 306.50770 DYNA PROP> 21.06289 -3774.58153 2149.70215 19.54320 2403.76532 DYNA INTERN> 662.70053 922.72086 0.00000 360.21459 281.67728 DYNA EXTERN> -1883.96034 -3712.42887 0.00000 -2516.35707 0.00000 DYNA PRESS> 0.00000 -1602.51021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494800 UPDECI: Nonbond update at step 1494820 UPDECI: Nonbond update at step 1494840 UPDECI: Nonbond update at step 1494860 UPDECI: Nonbond update at step 1494880 DYNA> 1494900 2989.80000 -3794.89919 2030.83344 -5825.73263 297.64435 DYNA PROP> 21.17690 -3775.50536 2089.21202 19.39383 2360.91073 DYNA INTERN> 658.54860 961.42798 0.00000 379.88955 311.90569 DYNA EXTERN> -1882.29103 -3747.78645 0.00000 -2507.42696 0.00000 DYNA PRESS> 0.00000 -1573.94049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1494900 UPDECI: Nonbond update at step 1494920 UPDECI: Nonbond update at step 1494940 UPDECI: Nonbond update at step 1494960 UPDECI: Nonbond update at step 1494980 DYNA> 1495000 2990.00000 -3795.79007 2066.39446 -5862.18454 302.85627 DYNA PROP> 20.90354 -3775.14647 2123.34040 20.64360 1965.11656 DYNA INTERN> 651.39296 958.88989 0.00000 394.65941 285.18373 DYNA EXTERN> -1904.15393 -3737.57909 0.00000 -2510.57749 0.00000 DYNA PRESS> 0.00000 -1310.07771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2990.00000 -3796.11322 2041.96221 -5838.07543 299.27541 AVER PROP> 21.15665 -3776.75565 2100.03174 19.35757 2132.99322 AVER INTERN> 661.23577 940.93232 0.00000 381.57092 302.65242 AVER EXTERN> -1878.23820 -3717.59957 0.00000 -2528.62911 0.00000 AVER PRESS> 0.00000 -1421.99548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2990.00000 1.42205 24.00118 24.50606 3.51768 FLUC PROP> 0.20117 1.01409 23.40778 1.07927 799.73384 FLUC INTERN> 18.26186 20.03064 0.00000 12.28932 12.58787 FLUC EXTERN> 22.79659 20.05703 0.00000 11.18866 0.00000 FLUC PRESS> 0.00000 533.15589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.19225014E-03 3.19225014E-03 E AT STEP 0 : -3778.3534 -3778.3534 CORR. COEFFICIENT : 0.90872180 0.90872180 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1495000 2990.00000 -3795.79007 2066.39446 -5862.18454 302.85627 DYNA PROP> 20.90354 -3777.95739 2123.34040 17.83268 1965.11656 DYNA INTERN> 651.39296 958.88989 0.00000 394.65941 285.18373 DYNA EXTERN> -1904.15393 -3737.57909 0.00000 -2510.57749 0.00000 DYNA PRESS> 0.00000 -1310.07771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495000 UPDECI: Nonbond update at step 1495020 UPDECI: Nonbond update at step 1495040 UPDECI: Nonbond update at step 1495060 UPDECI: Nonbond update at step 1495080 DYNA> 1495100 2990.20000 -3794.25286 2038.48131 -5832.73416 298.76524 DYNA PROP> 21.33212 -3775.18495 2097.66820 19.06790 2947.07699 DYNA INTERN> 683.94304 929.07978 0.00000 391.59842 295.37383 DYNA EXTERN> -1918.36800 -3705.19149 0.00000 -2509.16974 0.00000 DYNA PRESS> 0.00000 -1964.71800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495100 UPDECI: Nonbond update at step 1495120 UPDECI: Nonbond update at step 1495140 UPDECI: Nonbond update at step 1495160 UPDECI: Nonbond update at step 1495180 DYNA> 1495200 2990.40000 -3793.30578 2054.35586 -5847.66164 301.09186 DYNA PROP> 21.55901 -3775.46678 2114.37409 17.83899 1028.00776 DYNA INTERN> 687.53050 888.72201 0.00000 403.03266 299.34758 DYNA EXTERN> -1855.25331 -3771.79373 0.00000 -2499.24735 0.00000 DYNA PRESS> 0.00000 -685.33851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1495200 2990.40000 -3793.30578 2054.35586 -5847.66164 301.09186 DYNA PROP> 21.55901 -3769.22188 2114.37409 24.08389 1028.00776 DYNA INTERN> 687.53050 888.72201 0.00000 403.03266 299.34758 DYNA EXTERN> -1855.25331 -3771.79373 0.00000 -2499.24735 0.00000 DYNA PRESS> 0.00000 -685.33851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495200 UPDECI: Nonbond update at step 1495220 UPDECI: Nonbond update at step 1495240 UPDECI: Nonbond update at step 1495260 UPDECI: Nonbond update at step 1495280 DYNA> 1495300 2990.60000 -3795.37953 2037.23382 -5832.61335 298.58241 DYNA PROP> 20.75780 -3774.99866 2094.32424 20.38088 2935.83499 DYNA INTERN> 641.46628 966.59075 0.00000 381.80331 313.18715 DYNA EXTERN> -1919.37032 -3707.11788 0.00000 -2509.17265 0.00000 DYNA PRESS> 0.00000 -1957.22332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495300 UPDECI: Nonbond update at step 1495320 UPDECI: Nonbond update at step 1495340 UPDECI: Nonbond update at step 1495360 UPDECI: Nonbond update at step 1495380 DYNA> 1495400 2990.80000 -3796.36659 2083.31247 -5879.67906 305.33582 DYNA PROP> 20.66830 -3775.37117 2139.83383 20.99542 940.44585 DYNA INTERN> 618.10358 994.70867 0.00000 366.64258 281.45430 DYNA EXTERN> -1890.12857 -3733.18367 0.00000 -2517.27595 0.00000 DYNA PRESS> 0.00000 -626.96390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1495400 2990.80000 -3796.36659 2083.31247 -5879.67906 305.33582 DYNA PROP> 20.66830 -3776.22636 2139.83383 20.14023 940.44585 DYNA INTERN> 618.10358 994.70867 0.00000 366.64258 281.45430 DYNA EXTERN> -1890.12857 -3733.18367 0.00000 -2517.27595 0.00000 DYNA PRESS> 0.00000 -626.96390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495400 UPDECI: Nonbond update at step 1495420 UPDECI: Nonbond update at step 1495440 UPDECI: Nonbond update at step 1495460 UPDECI: Nonbond update at step 1495480 DYNA> 1495500 2991.00000 -3792.63242 2031.48860 -5824.12102 297.74037 DYNA PROP> 21.69973 -3775.36512 2091.55072 17.26730 732.12087 DYNA INTERN> 668.92756 956.24166 0.00000 384.82730 300.63415 DYNA EXTERN> -1895.28146 -3732.74992 0.00000 -2506.72031 0.00000 DYNA PRESS> 0.00000 -488.08058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495500 UPDECI: Nonbond update at step 1495520 UPDECI: Nonbond update at step 1495540 UPDECI: Nonbond update at step 1495560 UPDECI: Nonbond update at step 1495580 DYNA> 1495600 2991.20000 -3793.81243 2038.63284 -5832.44526 298.78745 DYNA PROP> 21.39201 -3774.87140 2097.78623 18.94102 2988.39830 DYNA INTERN> 697.25473 922.21057 0.00000 371.91951 308.84246 DYNA EXTERN> -1900.52582 -3694.96382 0.00000 -2537.18289 0.00000 DYNA PRESS> 0.00000 -1992.26554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1495600 2991.20000 -3793.81243 2038.63284 -5832.44526 298.78745 DYNA PROP> 21.39201 -3775.34031 2097.78623 18.47212 2988.39830 DYNA INTERN> 697.25473 922.21057 0.00000 371.91951 308.84246 DYNA EXTERN> -1900.52582 -3694.96382 0.00000 -2537.18289 0.00000 DYNA PRESS> 0.00000 -1992.26554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495600 UPDECI: Nonbond update at step 1495620 UPDECI: Nonbond update at step 1495640 UPDECI: Nonbond update at step 1495660 UPDECI: Nonbond update at step 1495680 DYNA> 1495700 2991.40000 -3793.76247 2004.07914 -5797.84161 293.72317 DYNA PROP> 21.19586 -3775.09407 2063.68435 18.66840 2348.79239 DYNA INTERN> 658.77922 962.76928 0.00000 401.58494 290.55902 DYNA EXTERN> -1867.52478 -3713.46262 0.00000 -2530.54668 0.00000 DYNA PRESS> 0.00000 -1565.86159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495700 UPDECI: Nonbond update at step 1495720 UPDECI: Nonbond update at step 1495740 UPDECI: Nonbond update at step 1495760 UPDECI: Nonbond update at step 1495780 DYNA> 1495800 2991.60000 -3793.18560 2021.83810 -5815.02370 296.32597 DYNA PROP> 21.35282 -3774.66633 2081.21560 18.51927 3249.35387 DYNA INTERN> 683.21990 986.34961 0.00000 391.23487 297.84722 DYNA EXTERN> -1896.87069 -3736.58078 0.00000 -2540.22382 0.00000 DYNA PRESS> 0.00000 -2166.23591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1495800 2991.60000 -3793.18560 2021.83810 -5815.02370 296.32597 DYNA PROP> 21.35282 -3769.93138 2081.21560 23.25422 3249.35387 DYNA INTERN> 683.21990 986.34961 0.00000 391.23487 297.84722 DYNA EXTERN> -1896.87069 -3736.58078 0.00000 -2540.22382 0.00000 DYNA PRESS> 0.00000 -2166.23591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495800 UPDECI: Nonbond update at step 1495820 UPDECI: Nonbond update at step 1495840 UPDECI: Nonbond update at step 1495860 UPDECI: Nonbond update at step 1495880 DYNA> 1495900 2991.80000 -3793.73934 2085.48653 -5879.22588 305.65445 DYNA PROP> 21.08057 -3773.57355 2143.49819 20.16579 3249.62160 DYNA INTERN> 657.04583 945.06446 0.00000 385.68573 299.58842 DYNA EXTERN> -1915.65203 -3721.86017 0.00000 -2529.09813 0.00000 DYNA PRESS> 0.00000 -2166.41440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1495900 UPDECI: Nonbond update at step 1495920 UPDECI: Nonbond update at step 1495940 UPDECI: Nonbond update at step 1495960 UPDECI: Nonbond update at step 1495980 DYNA> 1496000 2992.00000 -3792.04232 2009.54757 -5801.58989 294.52464 DYNA PROP> 21.46911 -3773.29340 2068.37231 18.74892 1613.29857 DYNA INTERN> 680.13945 906.38166 0.00000 401.13411 313.39171 DYNA EXTERN> -1866.89589 -3730.73462 0.00000 -2505.00632 0.00000 DYNA PRESS> 0.00000 -1075.53238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2992.00000 -3794.25930 2043.39203 -5837.65133 299.48497 AVER PROP> 21.17953 -3774.80432 2101.76684 19.45498 2120.50500 AVER INTERN> 663.04261 950.71767 0.00000 388.35077 298.04399 AVER EXTERN> -1898.95506 -3720.59690 0.00000 -2518.25443 0.00000 AVER PRESS> 0.00000 -1413.67000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2992.00000 1.28580 24.12418 24.91751 3.53570 FLUC PROP> 0.23207 0.65145 23.38643 1.23920 811.48007 FLUC INTERN> 18.69813 20.26526 0.00000 10.94520 12.12096 FLUC EXTERN> 19.56081 19.64755 0.00000 11.74510 0.00000 FLUC PRESS> 0.00000 540.98671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73959166E-03 1.73959166E-03 E AT STEP 0 : -3775.6750 -3775.6750 CORR. COEFFICIENT : 0.77086179 0.77086179 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1496000 2992.00000 -3792.04232 2009.54757 -5801.58989 294.52464 DYNA PROP> 21.46911 -3777.83107 2068.37231 14.21125 1613.29857 DYNA INTERN> 680.13945 906.38166 0.00000 401.13411 313.39171 DYNA EXTERN> -1866.89589 -3730.73462 0.00000 -2505.00632 0.00000 DYNA PRESS> 0.00000 -1075.53238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496000 UPDECI: Nonbond update at step 1496020 UPDECI: Nonbond update at step 1496040 UPDECI: Nonbond update at step 1496060 UPDECI: Nonbond update at step 1496080 DYNA> 1496100 2992.20000 -3792.77773 2018.55522 -5811.33294 295.84482 DYNA PROP> 21.33704 -3773.37147 2077.61268 19.40626 1812.44391 DYNA INTERN> 670.86861 933.28672 0.00000 377.67039 301.52571 DYNA EXTERN> -1900.75743 -3693.63779 0.00000 -2500.28915 0.00000 DYNA PRESS> 0.00000 -1208.29594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496100 UPDECI: Nonbond update at step 1496120 UPDECI: Nonbond update at step 1496140 UPDECI: Nonbond update at step 1496160 UPDECI: Nonbond update at step 1496180 DYNA> 1496200 2992.40000 -3794.39487 2076.02467 -5870.41954 304.26770 DYNA PROP> 20.99289 -3773.25585 2133.72503 21.13902 1603.32470 DYNA INTERN> 639.28489 933.35005 0.00000 391.15141 300.46336 DYNA EXTERN> -1891.60304 -3748.43868 0.00000 -2494.62753 0.00000 DYNA PRESS> 0.00000 -1068.88313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1496200 2992.40000 -3794.39487 2076.02467 -5870.41954 304.26770 DYNA PROP> 20.99289 -3772.54914 2133.72503 21.84573 1603.32470 DYNA INTERN> 639.28489 933.35005 0.00000 391.15141 300.46336 DYNA EXTERN> -1891.60304 -3748.43868 0.00000 -2494.62753 0.00000 DYNA PRESS> 0.00000 -1068.88313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496200 UPDECI: Nonbond update at step 1496220 UPDECI: Nonbond update at step 1496240 UPDECI: Nonbond update at step 1496260 UPDECI: Nonbond update at step 1496280 DYNA> 1496300 2992.60000 -3794.22082 2050.15728 -5844.37810 300.47650 DYNA PROP> 20.96085 -3774.03038 2108.26086 20.19044 737.12164 DYNA INTERN> 654.86162 922.57388 0.00000 382.27976 314.72102 DYNA EXTERN> -1875.63867 -3734.89821 0.00000 -2508.27751 0.00000 DYNA PRESS> 0.00000 -491.41442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496300 UPDECI: Nonbond update at step 1496320 UPDECI: Nonbond update at step 1496340 UPDECI: Nonbond update at step 1496360 UPDECI: Nonbond update at step 1496380 DYNA> 1496400 2992.80000 -3793.30289 2034.89801 -5828.20090 298.24006 DYNA PROP> 21.07599 -3773.37597 2093.36308 19.92692 1769.46270 DYNA INTERN> 647.25812 948.80308 0.00000 370.74983 309.09165 DYNA EXTERN> -1929.85390 -3667.32914 0.00000 -2506.92053 0.00000 DYNA PRESS> 0.00000 -1179.64180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1496400 2992.80000 -3793.30289 2034.89801 -5828.20090 298.24006 DYNA PROP> 21.07599 -3772.02349 2093.36308 21.27940 1769.46270 DYNA INTERN> 647.25812 948.80308 0.00000 370.74983 309.09165 DYNA EXTERN> -1929.85390 -3667.32914 0.00000 -2506.92053 0.00000 DYNA PRESS> 0.00000 -1179.64180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496400 UPDECI: Nonbond update at step 1496420 UPDECI: Nonbond update at step 1496440 UPDECI: Nonbond update at step 1496460 UPDECI: Nonbond update at step 1496480 DYNA> 1496500 2993.00000 -3794.25321 2029.01986 -5823.27307 297.37855 DYNA PROP> 21.09044 -3774.80250 2087.46217 19.45071 2293.24893 DYNA INTERN> 650.94100 961.27592 0.00000 387.36652 296.40985 DYNA EXTERN> -1892.57246 -3706.19200 0.00000 -2520.50190 0.00000 DYNA PRESS> 0.00000 -1528.83262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496500 UPDECI: Nonbond update at step 1496520 UPDECI: Nonbond update at step 1496540 UPDECI: Nonbond update at step 1496560 UPDECI: Nonbond update at step 1496580 DYNA> 1496600 2993.20000 -3793.26716 2070.98422 -5864.25138 303.52895 DYNA PROP> 21.23995 -3774.43101 2130.23041 18.83615 2037.05161 DYNA INTERN> 663.64539 926.37778 0.00000 392.66325 298.57796 DYNA EXTERN> -1881.50878 -3745.93977 0.00000 -2518.06721 0.00000 DYNA PRESS> 0.00000 -1358.03440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1496600 2993.20000 -3793.26716 2070.98422 -5864.25138 303.52895 DYNA PROP> 21.23995 -3773.69721 2130.23041 19.56995 2037.05161 DYNA INTERN> 663.64539 926.37778 0.00000 392.66325 298.57796 DYNA EXTERN> -1881.50878 -3745.93977 0.00000 -2518.06721 0.00000 DYNA PRESS> 0.00000 -1358.03440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496600 UPDECI: Nonbond update at step 1496620 UPDECI: Nonbond update at step 1496640 UPDECI: Nonbond update at step 1496660 UPDECI: Nonbond update at step 1496680 DYNA> 1496700 2993.40000 -3794.35548 2099.88666 -5894.24215 307.76497 DYNA PROP> 20.98466 -3773.80820 2157.19723 20.54729 2934.71429 DYNA INTERN> 682.23422 889.58548 0.00000 405.31073 273.85508 DYNA EXTERN> -1876.10294 -3744.17471 0.00000 -2524.95002 0.00000 DYNA PRESS> 0.00000 -1956.47619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496700 UPDECI: Nonbond update at step 1496720 UPDECI: Nonbond update at step 1496740 UPDECI: Nonbond update at step 1496760 UPDECI: Nonbond update at step 1496780 DYNA> 1496800 2993.60000 -3791.20173 1993.55091 -5784.75264 292.18012 DYNA PROP> 21.61488 -3774.09452 2054.59460 17.10721 3080.87148 DYNA INTERN> 710.59350 925.11251 0.00000 394.45671 313.56535 DYNA EXTERN> -1879.10619 -3719.14094 0.00000 -2530.23357 0.00000 DYNA PRESS> 0.00000 -2053.91432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1496800 2993.60000 -3791.20173 1993.55091 -5784.75264 292.18012 DYNA PROP> 21.61488 -3765.64100 2054.59460 25.56072 3080.87148 DYNA INTERN> 710.59350 925.11251 0.00000 394.45671 313.56535 DYNA EXTERN> -1879.10619 -3719.14094 0.00000 -2530.23357 0.00000 DYNA PRESS> 0.00000 -2053.91432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496800 UPDECI: Nonbond update at step 1496820 UPDECI: Nonbond update at step 1496840 UPDECI: Nonbond update at step 1496860 UPDECI: Nonbond update at step 1496880 DYNA> 1496900 2993.80000 -3793.48152 2034.80339 -5828.28491 298.22620 DYNA PROP> 21.21483 -3773.76885 2093.17410 19.71266 2673.05033 DYNA INTERN> 693.01929 914.29768 0.00000 399.56839 282.57439 DYNA EXTERN> -1859.81490 -3720.14536 0.00000 -2537.78441 0.00000 DYNA PRESS> 0.00000 -1782.03355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1496900 UPDECI: Nonbond update at step 1496920 UPDECI: Nonbond update at step 1496940 UPDECI: Nonbond update at step 1496960 UPDECI: Nonbond update at step 1496980 DYNA> 1497000 2994.00000 -3791.62179 2014.76938 -5806.39117 295.28996 DYNA PROP> 21.48601 -3773.04430 2074.58315 18.57749 869.23539 DYNA INTERN> 670.17467 953.69538 0.00000 397.06317 297.52670 DYNA EXTERN> -1886.56938 -3719.92868 0.00000 -2518.35303 0.00000 DYNA PRESS> 0.00000 -579.49026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2994.00000 -3793.33359 2042.91292 -5836.24651 299.41475 AVER PROP> 21.25537 -3773.77592 2101.58031 19.55767 2063.33910 AVER INTERN> 667.10494 940.78967 0.00000 390.20478 299.92582 AVER EXTERN> -1895.41987 -3721.96735 0.00000 -2516.88451 0.00000 AVER PRESS> 0.00000 -1375.55940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2994.00000 1.20667 25.25712 25.97955 3.70175 FLUC PROP> 0.21622 0.48051 24.59043 1.22013 638.34393 FLUC INTERN> 17.60735 22.08357 0.00000 10.86228 13.18347 FLUC EXTERN> 19.94193 24.05060 0.00000 12.72653 0.00000 FLUC PRESS> 0.00000 425.56262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.66670062E-04 -6.66670062E-04 E AT STEP 0 : -3773.4423 -3773.4423 CORR. COEFFICIENT : -0.40051362 -0.40051362 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1497000 2994.00000 -3791.62179 2014.76938 -5806.39117 295.28996 DYNA PROP> 21.48601 -3770.06722 2074.58315 21.55457 869.23539 DYNA INTERN> 670.17467 953.69538 0.00000 397.06317 297.52670 DYNA EXTERN> -1886.56938 -3719.92868 0.00000 -2518.35303 0.00000 DYNA PRESS> 0.00000 -579.49026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497000 UPDECI: Nonbond update at step 1497020 UPDECI: Nonbond update at step 1497040 UPDECI: Nonbond update at step 1497060 UPDECI: Nonbond update at step 1497080 DYNA> 1497100 2994.20000 -3792.58266 2028.31533 -5820.89799 297.27529 DYNA PROP> 21.34060 -3773.15009 2088.05311 19.43258 3055.63950 DYNA INTERN> 660.59024 993.21221 0.00000 396.02207 295.10163 DYNA EXTERN> -1923.58496 -3708.57319 0.00000 -2533.66600 0.00000 DYNA PRESS> 0.00000 -2037.09300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497100 UPDECI: Nonbond update at step 1497120 UPDECI: Nonbond update at step 1497140 UPDECI: Nonbond update at step 1497160 UPDECI: Nonbond update at step 1497180 DYNA> 1497200 2994.40000 -3793.71125 2019.87239 -5813.58364 296.03787 DYNA PROP> 21.16386 -3773.76014 2079.02367 19.95111 1392.68953 DYNA INTERN> 659.81156 981.14772 0.00000 376.85547 299.68039 DYNA EXTERN> -1870.93983 -3727.10116 0.00000 -2533.03779 0.00000 DYNA PRESS> 0.00000 -928.45969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1497200 2994.40000 -3793.71125 2019.87239 -5813.58364 296.03787 DYNA PROP> 21.16386 -3778.83031 2079.02367 14.88095 1392.68953 DYNA INTERN> 659.81156 981.14772 0.00000 376.85547 299.68039 DYNA EXTERN> -1870.93983 -3727.10116 0.00000 -2533.03779 0.00000 DYNA PRESS> 0.00000 -928.45969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497200 UPDECI: Nonbond update at step 1497220 UPDECI: Nonbond update at step 1497240 UPDECI: Nonbond update at step 1497260 UPDECI: Nonbond update at step 1497280 DYNA> 1497300 2994.60000 -3793.02774 2047.45616 -5840.48390 300.08062 DYNA PROP> 21.53664 -3773.44065 2107.82106 19.58709 1710.94078 DYNA INTERN> 665.33885 947.21243 0.00000 372.10287 306.30746 DYNA EXTERN> -1897.86154 -3702.42821 0.00000 -2531.15576 0.00000 DYNA PRESS> 0.00000 -1140.62719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497300 UPDECI: Nonbond update at step 1497320 UPDECI: Nonbond update at step 1497340 UPDECI: Nonbond update at step 1497360 UPDECI: Nonbond update at step 1497380 DYNA> 1497400 2994.80000 -3792.51267 2059.98871 -5852.50138 301.91742 DYNA PROP> 21.32887 -3772.33143 2119.11635 20.18123 2327.06694 DYNA INTERN> 674.41016 951.86467 0.00000 381.29582 307.49687 DYNA EXTERN> -1920.37947 -3739.99078 0.00000 -2507.19865 0.00000 DYNA PRESS> 0.00000 -1551.37796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1497400 2994.80000 -3792.51267 2059.98871 -5852.50138 301.91742 DYNA PROP> 21.32887 -3768.20216 2119.11635 24.31051 2327.06694 DYNA INTERN> 674.41016 951.86467 0.00000 381.29582 307.49687 DYNA EXTERN> -1920.37947 -3739.99078 0.00000 -2507.19865 0.00000 DYNA PRESS> 0.00000 -1551.37796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497400 UPDECI: Nonbond update at step 1497420 UPDECI: Nonbond update at step 1497440 UPDECI: Nonbond update at step 1497460 UPDECI: Nonbond update at step 1497480 DYNA> 1497500 2995.00000 -3790.62460 2041.78536 -5832.40996 299.24949 DYNA PROP> 21.55345 -3771.58671 2101.17100 19.03790 2032.78428 DYNA INTERN> 679.95933 949.27475 0.00000 391.43551 326.53345 DYNA EXTERN> -1909.36890 -3782.50972 0.00000 -2487.73438 0.00000 DYNA PRESS> 0.00000 -1355.18952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497500 UPDECI: Nonbond update at step 1497520 UPDECI: Nonbond update at step 1497540 UPDECI: Nonbond update at step 1497560 UPDECI: Nonbond update at step 1497580 DYNA> 1497600 2995.20000 -3791.15762 2014.40383 -5805.56145 295.23638 DYNA PROP> 21.53236 -3772.43809 2074.24136 18.71954 1975.34112 DYNA INTERN> 681.23923 951.40583 0.00000 367.96874 313.52942 DYNA EXTERN> -1888.96881 -3719.93066 0.00000 -2510.80520 0.00000 DYNA PRESS> 0.00000 -1316.89408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1497600 2995.20000 -3791.15762 2014.40383 -5805.56145 295.23638 DYNA PROP> 21.53236 -3774.95606 2074.24136 16.20157 1975.34112 DYNA INTERN> 681.23923 951.40583 0.00000 367.96874 313.52942 DYNA EXTERN> -1888.96881 -3719.93066 0.00000 -2510.80520 0.00000 DYNA PRESS> 0.00000 -1316.89408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497600 UPDECI: Nonbond update at step 1497620 UPDECI: Nonbond update at step 1497640 UPDECI: Nonbond update at step 1497660 UPDECI: Nonbond update at step 1497680 DYNA> 1497700 2995.40000 -3792.26993 2049.80770 -5842.07764 300.42527 DYNA PROP> 21.41068 -3772.95773 2109.32291 19.31220 2310.72890 DYNA INTERN> 672.31047 962.93711 0.00000 383.17989 290.07052 DYNA EXTERN> -1904.46427 -3737.60692 0.00000 -2508.50445 0.00000 DYNA PRESS> 0.00000 -1540.48593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497700 UPDECI: Nonbond update at step 1497720 UPDECI: Nonbond update at step 1497740 UPDECI: Nonbond update at step 1497760 UPDECI: Nonbond update at step 1497780 DYNA> 1497800 2995.60000 -3791.21291 2005.99319 -5797.20610 294.00370 DYNA PROP> 21.61157 -3772.81193 2066.12012 18.40098 2127.48348 DYNA INTERN> 675.10388 953.64864 0.00000 382.61736 329.27144 DYNA EXTERN> -1879.05878 -3746.41259 0.00000 -2512.37606 0.00000 DYNA PRESS> 0.00000 -1418.32232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1497800 2995.60000 -3791.21291 2005.99319 -5797.20610 294.00370 DYNA PROP> 21.61157 -3768.46730 2066.12012 22.74561 2127.48348 DYNA INTERN> 675.10388 953.64864 0.00000 382.61736 329.27144 DYNA EXTERN> -1879.05878 -3746.41259 0.00000 -2512.37606 0.00000 DYNA PRESS> 0.00000 -1418.32232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497800 UPDECI: Nonbond update at step 1497820 UPDECI: Nonbond update at step 1497840 UPDECI: Nonbond update at step 1497860 UPDECI: Nonbond update at step 1497880 DYNA> 1497900 2995.80000 -3795.55344 2084.92144 -5880.47488 305.57163 DYNA PROP> 21.00337 -3772.91953 2141.29293 22.63391 1417.96532 DYNA INTERN> 662.60548 948.38814 0.00000 359.76219 291.70872 DYNA EXTERN> -1872.92442 -3749.31331 0.00000 -2520.70168 0.00000 DYNA PRESS> 0.00000 -945.31021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1497900 UPDECI: Nonbond update at step 1497920 UPDECI: Nonbond update at step 1497940 UPDECI: Nonbond update at step 1497960 UPDECI: Nonbond update at step 1497980 DYNA> 1498000 2996.00000 -3793.09087 2004.70475 -5797.79562 293.81486 DYNA PROP> 21.62941 -3773.98462 2065.32277 19.10625 2355.61929 DYNA INTERN> 668.41583 958.62733 0.00000 390.72527 319.28828 DYNA EXTERN> -1890.50304 -3708.36453 0.00000 -2535.98475 0.00000 DYNA PRESS> 0.00000 -1570.41286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2996.00000 -3792.65856 2051.49648 -5844.15505 300.67278 AVER PROP> 21.39757 -3772.90218 2110.76074 19.75639 2099.35661 AVER INTERN> 677.55723 943.44994 0.00000 379.48493 300.29615 AVER EXTERN> -1890.14531 -3739.02139 0.00000 -2515.77659 0.00000 AVER PRESS> 0.00000 -1399.57107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2996.00000 1.34855 25.83081 26.39331 3.78583 FLUC PROP> 0.22345 0.74787 25.15953 1.19230 802.73133 FLUC INTERN> 17.85929 20.44465 0.00000 9.62453 13.83410 FLUC EXTERN> 19.63360 22.95860 0.00000 14.10932 0.00000 FLUC PRESS> 0.00000 535.15422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.87297778E-04 1.87297778E-04 E AT STEP 0 : -3772.9959 -3772.9959 CORR. COEFFICIENT : 7.22959064E-02 7.22959064E-02 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1498000 2996.00000 -3793.09087 2004.70475 -5797.79562 293.81486 DYNA PROP> 21.62941 -3767.02642 2065.32277 26.06445 2355.61929 DYNA INTERN> 668.41583 958.62733 0.00000 390.72527 319.28828 DYNA EXTERN> -1890.50304 -3708.36453 0.00000 -2535.98475 0.00000 DYNA PRESS> 0.00000 -1570.41286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498000 UPDECI: Nonbond update at step 1498020 UPDECI: Nonbond update at step 1498040 UPDECI: Nonbond update at step 1498060 UPDECI: Nonbond update at step 1498080 DYNA> 1498100 2996.20000 -3792.53078 2030.22403 -5822.75481 297.55503 DYNA PROP> 21.57176 -3773.37493 2090.72641 19.15585 2517.32612 DYNA INTERN> 690.84092 944.63220 0.00000 364.68022 337.43890 DYNA EXTERN> -1872.96467 -3757.32180 0.00000 -2530.06059 0.00000 DYNA PRESS> 0.00000 -1678.21741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498100 UPDECI: Nonbond update at step 1498120 UPDECI: Nonbond update at step 1498140 UPDECI: Nonbond update at step 1498160 UPDECI: Nonbond update at step 1498180 DYNA> 1498200 2996.40000 -3793.11973 2051.88315 -5845.00289 300.72945 DYNA PROP> 21.59791 -3774.14270 2112.26143 18.97703 2378.24911 DYNA INTERN> 677.78729 937.01958 0.00000 386.16054 301.56924 DYNA EXTERN> -1871.46350 -3750.16215 0.00000 -2525.91389 0.00000 DYNA PRESS> 0.00000 -1585.49941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1498200 2996.40000 -3793.11973 2051.88315 -5845.00289 300.72945 DYNA PROP> 21.59791 -3776.22984 2112.26143 16.88990 2378.24911 DYNA INTERN> 677.78729 937.01958 0.00000 386.16054 301.56924 DYNA EXTERN> -1871.46350 -3750.16215 0.00000 -2525.91389 0.00000 DYNA PRESS> 0.00000 -1585.49941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498200 UPDECI: Nonbond update at step 1498220 UPDECI: Nonbond update at step 1498240 UPDECI: Nonbond update at step 1498260 UPDECI: Nonbond update at step 1498280 DYNA> 1498300 2996.60000 -3794.83370 2066.93019 -5861.76388 302.93479 DYNA PROP> 21.30394 -3774.25838 2125.63007 20.57532 1383.61771 DYNA INTERN> 687.65986 913.43464 0.00000 373.90544 286.25754 DYNA EXTERN> -1885.93319 -3703.47740 0.00000 -2533.61076 0.00000 DYNA PRESS> 0.00000 -922.41181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498300 UPDECI: Nonbond update at step 1498320 UPDECI: Nonbond update at step 1498340 UPDECI: Nonbond update at step 1498360 UPDECI: Nonbond update at step 1498380 DYNA> 1498400 2996.80000 -3794.20436 2059.66290 -5853.86726 301.86967 DYNA PROP> 21.17599 -3773.52055 2117.22041 20.68382 1206.30068 DYNA INTERN> 658.27969 947.26178 0.00000 376.73295 286.87000 DYNA EXTERN> -1864.07896 -3736.44443 0.00000 -2522.48830 0.00000 DYNA PRESS> 0.00000 -804.20046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1498400 2996.80000 -3794.20436 2059.66290 -5853.86726 301.86967 DYNA PROP> 21.17599 -3775.01160 2117.22041 19.19276 1206.30068 DYNA INTERN> 658.27969 947.26178 0.00000 376.73295 286.87000 DYNA EXTERN> -1864.07896 -3736.44443 0.00000 -2522.48830 0.00000 DYNA PRESS> 0.00000 -804.20046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498400 UPDECI: Nonbond update at step 1498420 UPDECI: Nonbond update at step 1498440 UPDECI: Nonbond update at step 1498460 UPDECI: Nonbond update at step 1498480 DYNA> 1498500 2997.00000 -3792.37503 2100.50456 -5892.87959 307.85553 DYNA PROP> 21.38976 -3773.07633 2159.72784 19.29869 1746.94751 DYNA INTERN> 679.65423 911.89214 0.00000 356.82493 288.35489 DYNA EXTERN> -1905.47743 -3709.07739 0.00000 -2515.05095 0.00000 DYNA PRESS> 0.00000 -1164.63168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498500 UPDECI: Nonbond update at step 1498520 UPDECI: Nonbond update at step 1498540 UPDECI: Nonbond update at step 1498560 UPDECI: Nonbond update at step 1498580 DYNA> 1498600 2997.20000 -3791.86402 2039.63639 -5831.50041 298.93453 DYNA PROP> 21.55705 -3773.06282 2099.36148 18.80120 2596.64707 DYNA INTERN> 683.82373 935.63732 0.00000 393.48924 309.54224 DYNA EXTERN> -1866.43057 -3783.31758 0.00000 -2504.24480 0.00000 DYNA PRESS> 0.00000 -1731.09805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1498600 2997.20000 -3791.86402 2039.63639 -5831.50041 298.93453 DYNA PROP> 21.55705 -3767.27972 2099.36148 24.58431 2596.64707 DYNA INTERN> 683.82373 935.63732 0.00000 393.48924 309.54224 DYNA EXTERN> -1866.43057 -3783.31758 0.00000 -2504.24480 0.00000 DYNA PRESS> 0.00000 -1731.09805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498600 UPDECI: Nonbond update at step 1498620 UPDECI: Nonbond update at step 1498640 UPDECI: Nonbond update at step 1498660 UPDECI: Nonbond update at step 1498680 DYNA> 1498700 2997.40000 -3791.19923 2053.63892 -5844.83815 300.98678 DYNA PROP> 21.66006 -3772.87836 2113.74606 18.32087 2231.94619 DYNA INTERN> 688.32797 933.90247 0.00000 380.43097 326.92009 DYNA EXTERN> -1919.30289 -3744.80999 0.00000 -2510.30678 0.00000 DYNA PRESS> 0.00000 -1487.96413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498700 UPDECI: Nonbond update at step 1498720 UPDECI: Nonbond update at step 1498740 UPDECI: Nonbond update at step 1498760 UPDECI: Nonbond update at step 1498780 DYNA> 1498800 2997.60000 -3792.37268 2058.64261 -5851.01530 301.72014 DYNA PROP> 21.25863 -3772.75528 2117.52310 19.61741 2167.86544 DYNA INTERN> 694.01643 879.68074 0.00000 376.51281 319.35084 DYNA EXTERN> -1895.60762 -3686.97181 0.00000 -2537.99669 0.00000 DYNA PRESS> 0.00000 -1445.24362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1498800 2997.60000 -3792.37268 2058.64261 -5851.01530 301.72014 DYNA PROP> 21.25863 -3781.51658 2117.52310 10.85610 2167.86544 DYNA INTERN> 694.01643 879.68074 0.00000 376.51281 319.35084 DYNA EXTERN> -1895.60762 -3686.97181 0.00000 -2537.99669 0.00000 DYNA PRESS> 0.00000 -1445.24362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498800 UPDECI: Nonbond update at step 1498820 UPDECI: Nonbond update at step 1498840 UPDECI: Nonbond update at step 1498860 UPDECI: Nonbond update at step 1498880 DYNA> 1498900 2997.80000 -3792.79147 2102.83457 -5895.62604 308.19703 DYNA PROP> 21.18952 -3772.66827 2161.17293 20.12320 1672.97813 DYNA INTERN> 648.26618 921.51279 0.00000 365.26980 288.95065 DYNA EXTERN> -1881.80028 -3706.08048 0.00000 -2531.74470 0.00000 DYNA PRESS> 0.00000 -1115.31876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1498900 UPDECI: Nonbond update at step 1498920 UPDECI: Nonbond update at step 1498940 UPDECI: Nonbond update at step 1498960 UPDECI: Nonbond update at step 1498980 DYNA> 1499000 2998.00000 -3794.65519 2057.38488 -5852.04007 301.53580 DYNA PROP> 21.09902 -3772.71521 2114.11566 21.93998 1409.17444 DYNA INTERN> 674.46088 881.17406 0.00000 393.08933 338.29069 DYNA EXTERN> -1885.35845 -3730.39635 0.00000 -2523.30023 0.00000 DYNA PRESS> 0.00000 -939.44963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 2998.00000 -3792.92263 2048.27666 -5841.19928 300.20087 AVER PROP> 21.39901 -3773.21604 2107.40484 19.70658 2098.29141 AVER INTERN> 679.28263 941.26609 0.00000 376.53029 305.37227 AVER EXTERN> -1889.55441 -3730.08054 0.00000 -2524.01561 0.00000 AVER PRESS> 0.00000 -1398.86094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2998.00000 1.25263 25.92968 26.56609 3.80032 FLUC PROP> 0.20850 0.65966 25.37157 1.10771 695.91126 FLUC INTERN> 17.57614 20.48852 0.00000 10.03757 13.81946 FLUC EXTERN> 19.14715 22.49936 0.00000 10.88846 0.00000 FLUC PRESS> 0.00000 463.94084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67000246E-03 1.67000246E-03 E AT STEP 0 : -3774.0519 -3774.0519 CORR. COEFFICIENT : 0.73081817 0.73081817 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1499000 2998.00000 -3794.65519 2057.38488 -5852.04007 301.53580 DYNA PROP> 21.09902 -3783.77084 2114.11566 10.88435 1409.17444 DYNA INTERN> 674.46088 881.17406 0.00000 393.08933 338.29069 DYNA EXTERN> -1885.35845 -3730.39635 0.00000 -2523.30023 0.00000 DYNA PRESS> 0.00000 -939.44963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499000 UPDECI: Nonbond update at step 1499020 UPDECI: Nonbond update at step 1499040 UPDECI: Nonbond update at step 1499060 UPDECI: Nonbond update at step 1499080 DYNA> 1499100 2998.20000 -3791.70535 2051.99702 -5843.70237 300.74614 DYNA PROP> 21.28307 -3772.58561 2111.20207 19.11974 1093.13989 DYNA INTERN> 638.70778 953.39402 0.00000 376.85120 307.27223 DYNA EXTERN> -1886.55433 -3710.12961 0.00000 -2523.24367 0.00000 DYNA PRESS> 0.00000 -728.75993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499100 UPDECI: Nonbond update at step 1499120 UPDECI: Nonbond update at step 1499140 UPDECI: Nonbond update at step 1499160 UPDECI: Nonbond update at step 1499180 DYNA> 1499200 2998.40000 -3792.38213 2026.94713 -5819.32926 297.07476 DYNA PROP> 21.34850 -3772.49561 2085.84722 19.88652 2713.80542 DYNA INTERN> 681.69896 938.36762 0.00000 394.51292 312.11446 DYNA EXTERN> -1894.78860 -3709.28700 0.00000 -2541.94763 0.00000 DYNA PRESS> 0.00000 -1809.20361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1499200 2998.40000 -3792.38213 2026.94713 -5819.32926 297.07476 DYNA PROP> 21.34850 -3763.49122 2085.84722 28.89091 2713.80542 DYNA INTERN> 681.69896 938.36762 0.00000 394.51292 312.11446 DYNA EXTERN> -1894.78860 -3709.28700 0.00000 -2541.94763 0.00000 DYNA PRESS> 0.00000 -1809.20361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499200 UPDECI: Nonbond update at step 1499220 UPDECI: Nonbond update at step 1499240 UPDECI: Nonbond update at step 1499260 UPDECI: Nonbond update at step 1499280 DYNA> 1499300 2998.60000 -3792.91479 2056.59071 -5849.50550 301.41940 DYNA PROP> 20.97420 -3771.52224 2113.00873 21.39255 1585.59581 DYNA INTERN> 664.08555 930.63077 0.00000 377.62572 302.74196 DYNA EXTERN> -1882.06486 -3690.48850 0.00000 -2552.03615 0.00000 DYNA PRESS> 0.00000 -1057.06388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499300 UPDECI: Nonbond update at step 1499320 UPDECI: Nonbond update at step 1499340 UPDECI: Nonbond update at step 1499360 UPDECI: Nonbond update at step 1499380 DYNA> 1499400 2998.80000 -3788.88947 2028.66493 -5817.55440 297.32653 DYNA PROP> 21.64436 -3771.43078 2088.81735 17.45869 2699.92933 DYNA INTERN> 678.17588 933.59809 0.00000 386.39085 315.78215 DYNA EXTERN> -1865.04881 -3726.01369 0.00000 -2540.43887 0.00000 DYNA PRESS> 0.00000 -1799.95289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1499400 2998.80000 -3788.88947 2028.66493 -5817.55440 297.32653 DYNA PROP> 21.64436 -3766.25242 2088.81735 22.63705 2699.92933 DYNA INTERN> 678.17588 933.59809 0.00000 386.39085 315.78215 DYNA EXTERN> -1865.04881 -3726.01369 0.00000 -2540.43887 0.00000 DYNA PRESS> 0.00000 -1799.95289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499400 UPDECI: Nonbond update at step 1499420 UPDECI: Nonbond update at step 1499440 UPDECI: Nonbond update at step 1499460 UPDECI: Nonbond update at step 1499480 DYNA> 1499500 2999.00000 -3791.60991 2016.37235 -5807.98226 295.52489 DYNA PROP> 21.42240 -3772.58513 2074.81132 19.02478 3745.50521 DYNA INTERN> 698.12483 949.26088 0.00000 391.20086 317.19210 DYNA EXTERN> -1872.28977 -3749.46791 0.00000 -2542.00326 0.00000 DYNA PRESS> 0.00000 -2497.00348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499500 UPDECI: Nonbond update at step 1499520 UPDECI: Nonbond update at step 1499540 UPDECI: Nonbond update at step 1499560 UPDECI: Nonbond update at step 1499580 DYNA> 1499600 2999.20000 -3791.17954 2031.85625 -5823.03579 297.79426 DYNA PROP> 21.24917 -3771.94291 2090.85200 19.23664 1078.62171 DYNA INTERN> 645.33016 941.67435 0.00000 407.31665 314.75532 DYNA EXTERN> -1866.09477 -3734.35433 0.00000 -2531.66317 0.00000 DYNA PRESS> 0.00000 -719.08114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1499600 2999.20000 -3791.17954 2031.85625 -5823.03579 297.79426 DYNA PROP> 21.24917 -3772.74254 2090.85200 18.43700 1078.62171 DYNA INTERN> 645.33016 941.67435 0.00000 407.31665 314.75532 DYNA EXTERN> -1866.09477 -3734.35433 0.00000 -2531.66317 0.00000 DYNA PRESS> 0.00000 -719.08114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499600 UPDECI: Nonbond update at step 1499620 UPDECI: Nonbond update at step 1499640 UPDECI: Nonbond update at step 1499660 UPDECI: Nonbond update at step 1499680 DYNA> 1499700 2999.40000 -3794.17371 2064.41356 -5858.58727 302.56594 DYNA PROP> 21.22764 -3772.75278 2122.34994 21.42093 943.61712 DYNA INTERN> 648.67864 965.13746 0.00000 355.05130 319.18214 DYNA EXTERN> -1842.29768 -3775.61301 0.00000 -2528.72612 0.00000 DYNA PRESS> 0.00000 -629.07808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499700 UPDECI: Nonbond update at step 1499720 UPDECI: Nonbond update at step 1499740 UPDECI: Nonbond update at step 1499760 UPDECI: Nonbond update at step 1499780 DYNA> 1499800 2999.60000 -3795.69644 2102.90862 -5898.60507 308.20788 DYNA PROP> 21.16466 -3773.94625 2160.85548 21.75019 1106.58255 DYNA INTERN> 669.95264 905.15472 0.00000 357.75536 292.52871 DYNA EXTERN> -1837.85661 -3754.71599 0.00000 -2531.42390 0.00000 DYNA PRESS> 0.00000 -737.72170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers DYNA EXTERN: VDWaals ELEC HBONds ASP USER DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- DYNA> 1499800 2999.60000 -3795.69644 2102.90862 -5898.60507 308.20788 DYNA PROP> 21.16466 -3776.10733 2160.85548 19.58911 1106.58255 DYNA INTERN> 669.95264 905.15472 0.00000 357.75536 292.52871 DYNA EXTERN> -1837.85661 -3754.71599 0.00000 -2531.42390 0.00000 DYNA PRESS> 0.00000 -737.72170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499800 UPDECI: Nonbond update at step 1499820 UPDECI: Nonbond update at step 1499840 UPDECI: Nonbond update at step 1499860 UPDECI: Nonbond update at step 1499880 DYNA> 1499900 2999.80000 -3793.16272 2050.68467 -5843.84739 300.55380 DYNA PROP> 21.58808 -3773.94035 2110.96934 19.22237 2894.99403 DYNA INTERN> 691.72585 950.63997 0.00000 377.95851 306.46554 DYNA EXTERN> -1879.00856 -3739.54694 0.00000 -2552.08176 0.00000 DYNA PRESS> 0.00000 -1929.99602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1499900 UPDECI: Nonbond update at step 1499920 UPDECI: Nonbond update at step 1499940 UPDECI: Nonbond update at step 1499960 UPDECI: Nonbond update at step 1499980 3000 COORDINATE SETS STARTING FROM STEP NO 500 FOR EVERY 500 STEPS WRITTEN ON UNIT 32 VCLOSE: Closing unit 32 with status "KEEP" DYNA> 1500000 3000.00000 -3794.33166 2047.95508 -5842.28674 300.15374 DYNA PROP> 21.47393 -3773.73972 2106.85798 20.59193 2796.76801 DYNA INTERN> 670.69348 947.19858 0.00000 388.88785 316.69399 DYNA EXTERN> -1872.18083 -3749.56482 0.00000 -2544.01499 0.00000 DYNA PRESS> 0.00000 -1864.51201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers AVER EXTERN: VDWaals ELEC HBONds ASP USER AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme ---------- --------- --------- --------- --------- --------- AVER> 1000 3000.00000 -3792.35417 2044.48025 -5836.83442 299.64446 AVER PROP> 21.35933 -3772.69818 2103.45062 19.65598 2131.05552 AVER INTERN> 674.26965 941.65497 0.00000 377.80013 308.78451 AVER EXTERN> -1872.01215 -3729.31531 0.00000 -2538.01621 0.00000 AVER PRESS> 0.00000 -1420.70368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 3000.00000 1.39157 24.86221 25.60408 3.64387 FLUC PROP> 0.23096 0.81226 24.26706 1.09744 734.99856 FLUC INTERN> 18.62523 19.61151 0.00000 12.51288 12.17978 FLUC EXTERN> 20.42373 20.54534 0.00000 7.61462 0.00000 FLUC PRESS> 0.00000 489.99904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.62897895E-03 -1.62897895E-03 E AT STEP 0 : -3771.8829 -3771.8829 CORR. COEFFICIENT : -0.57893305 -0.57893305 WRIDYN: RESTart file was written at step 1500000 VCLOSE: Closing unit 31 with status "KEEP" DETAILS ABOUT CENTRE OF MASS POSITION : 4.53608942E-02 -1.12755512E-02 55.521310 VELOCITY : -7.02705785E-14 -4.13737657E-14 5.95313446E-05 ANGULAR MOMENTUM : 1.4788069 -9.5388475 5.71155405E-09 KINETIC ENERGY : 5.02186954E-05 CHARMM> CHARMM> CHARMM> open write unit 2 card name ../coor/@2dyn.crd Parameter: 2 -> "HELIX_5_ZWIT" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 2 with status "KEEP" VOPEN> Attempting to open::../coor/helix_5_zwitdyn.crd:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_5_zwitdyn.crd CHARMM> write coor card unit 2 RDTITL> RDTITL> No title read. VCLOSE: Closing unit 2 with status "KEEP" CHARMM> CHARMM> open write unit 2 form name ../coor/@2dyn.pdb Parameter: 2 -> "HELIX_5_ZWIT" VOPEN> Attempting to open::../coor/helix_5_zwitdyn.pdb:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_5_zwitdyn.pdb CHARMM> write coor pdb unit 2 RDTITL> RDTITL> No title read. Write CHARMM-pdb format CHARMM> CHARMM> mini abnr nstep 300 NONBOND OPTION FLAGS: ELEC VDW GROUps RDIElec SWITch VGROup VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 10.000 CTEXNB =999.000 CTONNB = 7.000 CTOFNB = 9.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.400 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 10404 atom exclusions. There are 30706 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 30753 GROUP PAIRS WERE FOUND FOR GROUP LIST 402162 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded ABNER> An energy minimization has been requested. EIGRNG = 0.0005000 MINDIM = 5 NPRINT = 100 NSTEP = 300 PSTRCT = 0.0000000 SDSTP = 0.0200000 STPLIM = 1.0000000 STRICT = 0.1000000 TOLFUN = 0.0000000 TOLGRD = 0.0000000 TOLITR = 100 TOLSTP = 0.0000000 FMEM = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0 -5842.09276 0.00000 20.48908 0.00000 MINI INTERN> 670.69348 947.19858 0.00000 388.88785 316.69399 MINI EXTERN> -1872.18083 -3749.56482 0.00000 -2543.82102 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 30758 GROUP PAIRS WERE FOUND FOR GROUP LIST 402157 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 30773 GROUP PAIRS WERE FOUND FOR GROUP LIST 402142 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 30804 GROUP PAIRS WERE FOUND FOR GROUP LIST 402111 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 30863 GROUP PAIRS WERE FOUND FOR GROUP LIST 402052 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 30907 GROUP PAIRS WERE FOUND FOR GROUP LIST 402008 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 100 -7924.30657 2082.21381 0.52521 0.03588 MINI INTERN> 37.91111 253.30204 0.00000 220.32722 41.11239 MINI EXTERN> -2025.04250 -3931.79794 0.00000 -2520.11890 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 30973 GROUP PAIRS WERE FOUND FOR GROUP LIST 401942 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31102 GROUP PAIRS WERE FOUND FOR GROUP LIST 401813 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31099 GROUP PAIRS WERE FOUND FOR GROUP LIST 401816 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31138 GROUP PAIRS WERE FOUND FOR GROUP LIST 401777 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31187 GROUP PAIRS WERE FOUND FOR GROUP LIST 401728 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 200 -7974.54049 50.23391 0.37552 0.01738 MINI INTERN> 36.83840 250.47421 0.00000 211.35551 40.58060 MINI EXTERN> -2041.83061 -3979.43352 0.00000 -2492.52507 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31290 GROUP PAIRS WERE FOUND FOR GROUP LIST 401625 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31351 GROUP PAIRS WERE FOUND FOR GROUP LIST 401564 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31411 GROUP PAIRS WERE FOUND FOR GROUP LIST 401504 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31447 GROUP PAIRS WERE FOUND FOR GROUP LIST 401468 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS General group nonbond list generation found: 31506 GROUP PAIRS WERE FOUND FOR GROUP LIST 401409 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 300 -7997.59521 23.05472 0.13213 0.00757 MINI INTERN> 35.96852 251.58423 0.00000 209.49218 40.64963 MINI EXTERN> -2063.55341 -4007.20415 0.00000 -2464.53220 0.00000 ---------- --------- --------- --------- --------- --------- ABNER> Minimization exiting with number of steps limit ( 300) exceeded. ABNR MIN: Cycle ENERgy Delta-E GRMS Step-size ABNR INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ABNR EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ABNR> 300 -7997.59521 23.05472 0.13213 0.00682 ABNR INTERN> 35.96852 251.58423 0.00000 209.49218 40.64963 ABNR EXTERN> -2063.55341 -4007.20415 0.00000 -2464.53220 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> open write unit 2 card name ../coor/@2dynmin.crd Parameter: 2 -> "HELIX_5_ZWIT" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 2 with status "KEEP" VOPEN> Attempting to open::../coor/helix_5_zwitdynmin.crd:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_5_zwitdynmin.crd CHARMM> write coor card unit 2 RDTITL> RDTITL> No title read. VCLOSE: Closing unit 2 with status "KEEP" CHARMM> CHARMM> open write unit 2 form name ../coor/@2dynmin.pdb Parameter: 2 -> "HELIX_5_ZWIT" VOPEN> Attempting to open::../coor/helix_5_zwitdynmin.pdb:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_5_zwitdynmin.pdb CHARMM> write coor pdb unit 2 RDTITL> RDTITL> No title read. Write CHARMM-pdb format CHARMM> CHARMM> prnlev 10 CHARMM> energy NONBOND OPTION FLAGS: ELEC VDW GROUps RDIElec SWITch VGROup VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 10.000 CTEXNB =999.000 CTONNB = 7.000 CTOFNB = 9.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.400 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 10404 atom exclusions. There are 31506 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS BONDS: Using routine NBONDG for list generation. General group nonbond list generation found: 31506 GROUP PAIRS WERE FOUND FOR GROUP LIST 401409 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded HOLONOMA: Using routine SHAKEA2 for shake calculation. contraints: 429 EBONDC: Using routine EBONDFS for energy calculation. EBONDC: returned from EBONDFS EANGLC: Using routine EANGLFS for energy calculation. EBONDC: Using routine EBONDFS for energy calculation. EBONDC: returned from EBONDFS EPHIC: Using routine EPHIFS for energy calculation. EIMPHIC: Using routine EIPHIFS for energy calculation. ENBOND: Using routine ENBFSG for energy calculation. ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -7997.59521 23.05472 0.13213 ENER INTERN> 35.96852 251.58423 0.00000 209.49218 40.64963 ENER EXTERN> -2063.55341 -4007.20415 0.00000 -2464.53220 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> coor trans zdir 500 TRANSLATION VECTOR 0.000000 0.000000 500.000000 SELECTED COORDINATES TRANSLATED IN THE MAIN SET. CHARMM> energy ! will calculate the energy of the protein solvated in water ! NONBOND OPTION FLAGS: ELEC VDW GROUps RDIElec SWITch VGROup VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 10.000 CTEXNB =999.000 CTONNB = 7.000 CTOFNB = 9.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.400 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 10404 atom exclusions. There are 31506 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 254888 ATOM PAIRS AND 49528 GROUP PAIRS BONDS: Using routine NBONDG for list generation. General group nonbond list generation found: 31506 GROUP PAIRS WERE FOUND FOR GROUP LIST 401409 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded HOLONOMA: Using routine SHAKEA2 for shake calculation. contraints: 429 EBONDC: Using routine EBONDFS for energy calculation. EBONDC: returned from EBONDFS EANGLC: Using routine EANGLFS for energy calculation. EBONDC: Using routine EBONDFS for energy calculation. EBONDC: returned from EBONDFS EPHIC: Using routine EPHIFS for energy calculation. EIMPHIC: Using routine EIPHIFS for energy calculation. ENBOND: Using routine ENBFSG for energy calculation. ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -7997.59963 0.00442 0.13213 ENER INTERN> 35.96852 251.58423 0.00000 209.49218 40.64963 ENER EXTERN> -2063.55341 -4007.20339 0.00000 -2464.53738 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> stop VCLOSE: Closing unit 1 with status "KEEP" VCLOSE: Closing unit 2 with status "KEEP" VCLOSE: Closing unit 93 with status "KEEP" $$$$$$ New timer profile $$$$$ Shake Setup 0.00 Other: 0.00 First List 0.01 Other: 0.00 Shake time 187.80 Other: 0.00 dynamc 205.72 Other: 0.00 Dynamics total 211.67 Other: 5.95 List time 381.02 Other: 0.00 Nonbond force 106516.89 Other: 0.00 Bond energy 100.73 Other: 0.00 Angle energy 1182.25 Other: 0.00 Dihedral energy 511.36 Other: 0.00 Restraints energy 1.48 Other: 0.00 INTRNL energy 1822.62 Other: 26.79 Energy time 108429.49 Other: 89.98 Total time 109218.61 Other: 8.63 NORMAL TERMINATION BY NORMAL STOP MAXIMUM STACK SPACE USED IS 156264 STACK CURRENTLY IN USE IS 0 MOST SEVERE WARNING WAS AT LEVEL 1 HEAP PRINTOUT- HEAP SIZE 10240000 SPACE CURRENTLY IN USE IS 0 MAXIMUM SPACE USED IS 996802 FREE LIST PRINHP> ADDRESS: 1 LENGTH: 10240000 NEXT: 0 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 30.34 HOURS CPU TIME: 10.92 SECONDS